From bb6ce4ab9de33a5b024dcfc017cf1587d139461d Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 01:09:28 -0500 Subject: [PATCH 1/6] Fix: the formula column was dropping R groups from 8,704 rows Review of #295 found compounds losing their R groups. Confirmed, and the cause was this bundle's formula column, not Marvin and not the structures. WHAT WAS WRONG. The first cut wrote Marvin's getFormula() into the formula column and deferred Print_Structure_Formula_Charge.py as a follow-up step. Marvin omits wildcard atoms from a formula; this repository renders them as R, in one line of that script: formula = re.sub(r'\*', 'R', formula) So SMILE rows whose formula contains R fell from 23.4's 8,712 to 8. Stearoyl-ACPs went from C32H60N3O9PR2S to C32H60N3O9PS, and Update_Compound_Structures_Formulas_Charge.py carried that into 6,052 compound records -- cpd00049 "carboxylic acid" became CHO2, a generic compound quietly ceasing to be generic. THE STRUCTURES WERE NEVER AFFECTED: 8,727 SMILE structures carry a `*` in both bundles, identically. Only the column was wrong. That is why it survived the whole validation suite -- coverage, compound sets, InChI agreement, InChIKey consistency and stereochemical fidelity all inspect structures, and the structures were always right. A column-only defect was invisible to every check. A formula-column comparison against 23.4 is now part of the report. THE FIX. formula and charge come from Print_Structure_Formula_Charge's own parse_structure -- imported, not reimplemented -- computed per row from that row's structure string. Deferring it was the error; the cascade consumes this column directly, so the bundle has to be correct as written. Two further cases had to be reconciled to make that hold everywhere: parse_structure's substitution only fires when RDKit produced the formula, since RDKit renders a dummy atom as `*`. OpenBabel and Marvin both omit them, so structures like ISOCITHASE-P's `*OP(=O)(=O)=O` -- an invalid valence only OpenBabel will read -- still lost their R. The convention is now enforced as an invariant: a SMILE structure carrying `*` gets an R in its formula. This bundle violates it 0 times; 23.4 violated it 23 times. Counting wildcards to enforce that has its own trap: a molblock R atom, which is how RDKit writes every dummy atom and therefore how every structure arrives through the import bridge, reads back from Marvin as symbol "R#", not "R". A wildcard set without R# counts zero on a molecule that plainly has them. RESULT. R-bearing SMILE rows 8,735 against 23.4's 8,712; per source ChEBI 2,071=2,071, KEGG 964=964, Rhea 30=30, MetaCyc 5,670 vs 5,647. Formula-column agreement with 23.4 rises from 68,466 rows to 76,479. Coverage, structures, InChI, InChIKey and stereochemistry are unchanged -- 141,715 rows, still exactly 23.4's count, 0 non-standard InChI, 0 InChIKey disagreements. Co-Authored-By: Claude Opus 5 (1M context) --- .../ChEBI/protonations/marvin_26.1_ph7.tsv | 60976 +++---- .../KEGG/protonations/marvin_26.1_ph7.tsv | 93822 +++++------ .../MetaCyc/protonations/marvin_26.1_ph7.tsv | 127330 +++++++-------- .../Rhea/protonations/marvin_26.1_ph7.tsv | 1302 +- .../_reports/Marvin_26.1_Protonation_Run.md | 95 +- Scripts/Structures/Run_Marvin_Protonations.py | 106 +- 6 files changed, 141886 insertions(+), 141745 deletions(-) diff --git a/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv index dcf6aab2..7bd6a414 100644 --- a/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv +++ b/Biochemistry/Structures/ChEBI/protonations/marvin_26.1_ph7.tsv @@ -1,30489 +1,30489 @@ external_id type structure formula charge tool tool_version ph generated_on -100 SMILE COc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -100 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m0/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -100 InChIKey NSRJSISNDPOJOP-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 -10023 SMILE C[C@@H](c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 -10023 InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 -10023 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N Marvin 26.1 7 2026-09-18 -10036 SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 -10115 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 -10115 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10115 InChIKey KKOXKGNSUHTUBV-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -10213 SMILE C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 -10213 InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h9,19-20,22-25,31H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -10213 InChIKey FSLPMRQHCOLESF-SFMCKYFRSA-N Marvin 26.1 7 2026-09-18 -10216 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C C15H24 0 Marvin 26.1 7 2026-09-18 -10216 InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10216 InChIKey IRAQOCYXUMOFCW-OSFYFWSMSA-N Marvin 26.1 7 2026-09-18 -10221 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CC=C(C)C2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -10221 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10221 InChIKey VLXDPFLIRFYIME-XIQJJJERSA-N Marvin 26.1 7 2026-09-18 -10223 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -10223 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38-/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -10223 InChIKey ORAKUVXRZWMARG-XBBNTEQGSA-N Marvin 26.1 7 2026-09-18 -10278 SMILE CC1=CCC[C@]2(C)CC[C@H](C[C@@H]12)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -10278 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -10278 InChIKey FCSRUSQUAVXUKK-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 -10280 SMILE CC(C)=CCC\C(C)=C\C\C=C(/C)C=C C15H24 0 Marvin 26.1 7 2026-09-18 -10280 InChI InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12+ C15H24 0 Marvin 26.1 7 2026-09-18 -10280 InChIKey CXENHBSYCFFKJS-VDQVFBMKSA-N Marvin 26.1 7 2026-09-18 -10329 SMILE Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C C14H18N2O4 0 Marvin 26.1 7 2026-09-18 -10329 InChI InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C14H18N2O4 0 Marvin 26.1 7 2026-09-18 -10329 InChIKey HLRUKOJSWOKCPP-SYQHCUMBSA-N Marvin 26.1 7 2026-09-18 -10334 SMILE CC(C)C1=CC=C(C)CC1 C10H16 0 Marvin 26.1 7 2026-09-18 -10334 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -10334 InChIKey YHQGMYUVUMAZJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -10352 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -10352 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -10352 InChIKey JFSHUTJDVKUMTJ-QHPUVITPSA-N Marvin 26.1 7 2026-09-18 -10357 SMILE C\C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -10357 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10357 InChIKey NPNUFJAVOOONJE-GFUGXAQUSA-N Marvin 26.1 7 2026-09-18 -10362 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -10362 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -10362 InChIKey DMASLKHVQRHNES-FKKUPVFPSA-N Marvin 26.1 7 2026-09-18 -10363 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -10363 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10363 InChIKey FSRZGYRCMPZNJF-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 -104120 SMILE C=C1CCOC1=O C5H6O2 0 Marvin 26.1 7 2026-09-18 -104120 InChI InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 -104120 InChIKey GSLDEZOOOSBFGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -10417 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H26O 0 Marvin 26.1 7 2026-09-18 -10417 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -10417 InChIKey BOPIMTNSYWYZOC-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 -10418 SMILE CC(C)=CCC\C(C)=C\CCC(=C)C=C C15H24 0 Marvin 26.1 7 2026-09-18 -10418 InChI InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,1,4,7-8,10-11H2,2-3,5H3/b15-12+ C15H24 0 Marvin 26.1 7 2026-09-18 -10418 InChIKey JSNRRGGBADWTMC-NTCAYCPXSA-N Marvin 26.1 7 2026-09-18 -10432 SMILE Oc1ccc2ccccc2c1 C10H8O 0 Marvin 26.1 7 2026-09-18 -10432 InChI InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 -10432 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -10440 SMILE CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 -10440 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10440 InChIKey PGBNIHXXFQBCPU-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 -10443 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -10443 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -10443 InChIKey YOVSPTNQHMDJAG-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 -10545 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -10576 SMILE Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl C6H5Cl5 0 Marvin 26.1 7 2026-09-18 -10576 InChI InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C6H5Cl5 0 Marvin 26.1 7 2026-09-18 -10576 InChIKey MQYAVRUCONBHOR-JSTMLOLSSA-N Marvin 26.1 7 2026-09-18 -10577 SMILE CC(C)C1=CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 -10577 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -10577 InChIKey YKFLAYDHMOASIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -10642 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -10642 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-18 -10642 InChIKey CDAISMWEOUEBRE-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 -10702 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 -10702 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-18 -10702 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -10782 SMILE CC(=C)[C@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 -10782 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -10782 InChIKey NDTYTMIUWGWIMO-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -10790 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH2+] C3H8N4O2 0 Marvin 26.1 7 2026-09-18 -10790 InChI InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C3H8N4O2 0 Marvin 26.1 7 2026-09-18 -10790 InChIKey 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26.1 7 2026-09-18 -116314 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- C18H35NO 0 Marvin 26.1 7 2026-09-18 -116314 InChIKey FATBGEAMYMYZAF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -11641 SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-18 -11641 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-18 -11641 InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -116509 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -116509 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -116509 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1178 SMILE CC(C)C(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -1178 InChI InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 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OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -131448 InChI InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -131448 InChIKey UQBIAGWOJDEOMN-WHFFQBEVSA-N Marvin 26.1 7 2026-09-18 -131450 SMILE Oc1cccc(O)c1C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 -131450 InChI InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 -131450 InChIKey AKEUNCKRJATALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -131487 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -131564 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 -131564 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -131564 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 -131607 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-18 -131607 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 -131607 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -131610 SMILE OC[C@@H]1O[C@H](O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6 0 Marvin 26.1 7 2026-09-18 -131636 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C=C1N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 -131636 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 -131636 InChIKey UCSVZWZJTAHOAH-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 -131639 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 -131639 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-5,7-8,10-11,14-15,17,23-25H,2-3H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-18 -131639 InChIKey JLFNEEZYOGIMLC-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 -131650 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 -131650 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 -131650 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -131651 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-18 -131651 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-18 -131651 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 -131704 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -131704 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 -131704 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -131705 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -131706 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 -131706 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 -131706 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-18 -131707 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 -131707 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 -131707 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -131708 SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 -131709 SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3 2 Marvin 26.1 7 2026-09-18 -131710 SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3S 1 Marvin 26.1 7 2026-09-18 -131711 SMILE OC[C@]1(O)CC([O-])=C(O)C(=O)C1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 -131711 InChI InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 -131711 InChIKey OWHGXOODGNBQRG-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -131717 SMILE OC[C@@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 -131717 InChI InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 -131717 InChIKey JCZFNXYQGNLHDQ-JWXFUTCRSA-N Marvin 26.1 7 2026-09-18 -131718 SMILE CC(CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C=C C15H22N3O7S -3 Marvin 26.1 7 2026-09-18 -131718 InChI InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H22N3O7S -3 Marvin 26.1 7 2026-09-18 -131718 InChIKey LOAQFXHGDMJPJC-WUAMPTBBSA-K Marvin 26.1 7 2026-09-18 -13172 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -13172 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -13172 InChIKey BJHIKXHVCXFQLS-OTWZMJIISA-N Marvin 26.1 7 2026-09-18 -131720 SMILE C[C@]1(CO1)C=C C5H8O 0 Marvin 26.1 7 2026-09-18 -131720 InChI InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3/t5-/m1/s1 C5H8O 0 Marvin 26.1 7 2026-09-18 -131720 InChIKey FVCDMHWSPLRYAB-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -131725 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -131725 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -131725 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 -131738 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-18 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TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -131780 SMILE CC(C)(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -131780 InChI InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,16-,17-,18+,22-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -131780 InChIKey FFVUICCDNWZCRC-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 -131783 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 -131783 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 -131783 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-18 -131797 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C([O-])=O C15H19N3O8S -4 Marvin 26.1 7 2026-09-18 -131797 InChI InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/p-4/t8-,9-,15?/m0/s1 C15H19N3O8S -4 Marvin 26.1 7 2026-09-18 -131797 InChIKey GPWMCZLMCJWORL-KZGJKODISA-J Marvin 26.1 7 2026-09-18 -131798 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C=O C15H20N3O7S -3 Marvin 26.1 7 2026-09-18 -131798 InChI InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H20N3O7S -3 Marvin 26.1 7 2026-09-18 -131798 InChIKey KTSZDHMDBQVCIB-WUAMPTBBSA-K Marvin 26.1 7 2026-09-18 -131803 SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2 1 Marvin 26.1 7 2026-09-18 -131822 SMILE [O-]S(=O)(=O)N[*] HNO3S -1 Marvin 26.1 7 2026-09-18 -131823 SMILE C[NH2+][*] CH5N 1 Marvin 26.1 7 2026-09-18 -131845 SMILE CC(C)(O)CO C4H10O2 0 Marvin 26.1 7 2026-09-18 -131845 InChI InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -131845 InChIKey BTVWZWFKMIUSGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -131846 SMILE CC(C)(O)C=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -131846 InChI InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -131846 InChIKey HNVAGBIANFAIIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -131847 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-18 -131847 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-18 -131847 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -131849 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 -131849 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 -131849 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-18 -131856 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 -131856 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 -131856 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -131857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O4 -2 Marvin 26.1 7 2026-09-18 -131857 InChI InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/p-2/b17-12+,18-14+/t25-/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-18 -131857 InChIKey BAJLPQKQXYOBIY-MNPZXIHOSA-L Marvin 26.1 7 2026-09-18 -131871 SMILE O[*]C(O)=O CH2O3 0 Marvin 26.1 7 2026-09-18 -131894 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-18 -131894 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-18 -131894 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 -131912 SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 -131913 SMILE Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -131914 SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 -131914 InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 -131914 InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 -131915 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 -131915 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 -131915 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 -131916 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-18 -131916 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-18 -131916 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -131919 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -131919 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -131919 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 -131920 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -131920 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -131920 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 -131921 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -131921 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -131921 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -131922 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -131922 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -131922 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -131928 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-18 -131928 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-18 -131928 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -131929 SMILE [O-]C(=O)\C=C\c1c[nH]c2ccccc12 C11H8NO2 -1 Marvin 26.1 7 2026-09-18 -131929 InChI InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+ C11H8NO2 -1 Marvin 26.1 7 2026-09-18 -131929 InChIKey PLVPPLCLBIEYEA-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -13193 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -131932 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -131932 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -131932 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 -131933 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -131933 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -131933 InChIKey WJCNWNKOLJMKJE-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 -131934 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-18 -131934 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m1/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 -131934 InChIKey JTHPLBUVRLOJBB-VCPQXCNPSA-L Marvin 26.1 7 2026-09-18 -131935 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-18 -131935 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 -131935 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-18 -131936 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C=O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -131936 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -131936 InChIKey WJCNWNKOLJMKJE-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 -131937 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -131937 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -131937 InChIKey FHYQIQMSODIFCP-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 -131943 SMILE CCCCCCCC\C=C\CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131943 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131943 InChIKey MRVDZOHJMLTLHJ-MCZZQJTKSA-I Marvin 26.1 7 2026-09-18 -131944 SMILE CCCCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131944 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131944 InChIKey JVEFYXPCQBMMAA-DPXGSKNSSA-I Marvin 26.1 7 2026-09-18 -131948 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -131948 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -131948 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 -131957 SMILE CCCCCCCC\C=C\CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 -131957 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12+/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 -131957 InChIKey NNCBVXBBLABOCB-JXOMPUQVSA-N Marvin 26.1 7 2026-09-18 -131958 SMILE CC\C=C/C\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 -131958 InChI InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 -131958 InChIKey FFAHMRSFNLJTHE-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 -131962 SMILE CCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131962 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131962 InChIKey CSCVMTFVEARIET-WQIYAIRVSA-I Marvin 26.1 7 2026-09-18 -131964 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131964 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131964 InChIKey JBSCUHKPLGKXKH-KZTFMOQPSA-M Marvin 26.1 7 2026-09-18 -131965 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131965 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131965 InChIKey JBSCUHKPLGKXKH-LLZJRKGESA-M Marvin 26.1 7 2026-09-18 -131969 SMILE CCCCC\C=C/C[C@H]1O[C@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131969 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131969 InChIKey DXOYQVHGIODESM-LZXKBWHHSA-M Marvin 26.1 7 2026-09-18 -13197 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -131970 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131970 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131970 InChIKey DXOYQVHGIODESM-MFYAFOOZSA-M Marvin 26.1 7 2026-09-18 -131971 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 -131971 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 -131971 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-18 -131973 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 -131973 InChI InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/p-2/t8-,12+/m1/s1 C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 -131973 InChIKey CUYPWOPOBAHCCE-PELKAZGASA-L Marvin 26.1 7 2026-09-18 -131974 SMILE CCCCC\C=C/C\C=C/C[C@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131974 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131974 InChIKey DBWQSCSXHFNTMO-ZZMPYBMWSA-M Marvin 26.1 7 2026-09-18 -131975 SMILE CCCCC\C=C/C\C=C/C[C@@H]1O[C@@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131975 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131975 InChIKey DBWQSCSXHFNTMO-QJVNBQAESA-M Marvin 26.1 7 2026-09-18 -131978 SMILE [O-]C(=O)C1=CC=CC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -131978 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -131978 InChIKey INPMVLIHPFWVLB-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -131979 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -131979 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -131979 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -131980 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 -131980 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 -131980 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -131981 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3ccccc3N[C@@H]12 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 -131981 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/p-1/t8-,12+/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 -131981 InChIKey RMSOWPIMGWWPCR-PELKAZGASA-M Marvin 26.1 7 2026-09-18 -131989 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C27H56NO7P 0 Marvin 26.1 7 2026-09-18 -131989 InChI InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1 C27H56NO7P 0 Marvin 26.1 7 2026-09-18 -131989 InChIKey WYIMORDZGCUBAA-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 -131990 SMILE CC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131990 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -131990 InChIKey UAKGSVLISZWLCH-SCNZGMGCSA-I Marvin 26.1 7 2026-09-18 -131992 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131992 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -131992 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -132003 SMILE [O-]C(=O)C1=CC=CC2=Nc3ccccc3N[C@@H]12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -132003 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/p-1/t12-/m0/s1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -132003 InChIKey XMQOCNWUNJVNBJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -132005 SMILE [O-]C(=O)[C@@H]1C=CCC2=C1Nc1ccccc1N2 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 -132005 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/p-1/t8-/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 -132005 InChIKey WGOVWFNMPRCMBJ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -132008 SMILE N1c2ccccc2Nc2ccccc12 C12H10N2 0 Marvin 26.1 7 2026-09-18 -132008 InChI InChI=1S/C12H10N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8,13-14H C12H10N2 0 Marvin 26.1 7 2026-09-18 -132008 InChIKey IVURTNNWJAPOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -132011 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C15H26N2O8PS -3 Marvin 26.1 7 2026-09-18 -132011 InChI InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/p-3/t13-/m0/s1 C15H26N2O8PS -3 Marvin 26.1 7 2026-09-18 -132011 InChIKey PZIQDUSGQUZEBS-ZDUSSCGKSA-K Marvin 26.1 7 2026-09-18 -132012 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C17H30N2O8PS -3 Marvin 26.1 7 2026-09-18 -132012 InChI InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/p-3/t15-/m0/s1 C17H30N2O8PS -3 Marvin 26.1 7 2026-09-18 -132012 InChIKey KGMBPSVUBJAAEN-HNNXBMFYSA-K Marvin 26.1 7 2026-09-18 -132013 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H34N2O8PS -3 Marvin 26.1 7 2026-09-18 -132013 InChI InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/t17-/m0/s1 C19H34N2O8PS -3 Marvin 26.1 7 2026-09-18 -132013 InChIKey JIQRMRIKUIPMRV-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 -132014 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C21H38N2O8PS -3 Marvin 26.1 7 2026-09-18 -132014 InChI InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/p-3/t19-/m0/s1 C21H38N2O8PS -3 Marvin 26.1 7 2026-09-18 -132014 InChIKey WBQLWGUAQDSZRE-IBGZPJMESA-K Marvin 26.1 7 2026-09-18 -132015 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C23H42N2O8PS -3 Marvin 26.1 7 2026-09-18 -132015 InChI InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/p-3/t21-/m0/s1 C23H42N2O8PS -3 Marvin 26.1 7 2026-09-18 -132015 InChIKey MVHUOSAYFQKAMT-NRFANRHFSA-K Marvin 26.1 7 2026-09-18 -132016 SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -132016 InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -132016 InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 -132017 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H46N2O8PS -3 Marvin 26.1 7 2026-09-18 -132017 InChI InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/t23-/m0/s1 C25H46N2O8PS -3 Marvin 26.1 7 2026-09-18 -132017 InChIKey HDTINWYIVVMRIN-QHCPKHFHSA-K Marvin 26.1 7 2026-09-18 -132018 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H50N2O8PS -3 Marvin 26.1 7 2026-09-18 -132018 InChI InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/t25-/m0/s1 C27H50N2O8PS -3 Marvin 26.1 7 2026-09-18 -132018 InChIKey JSWBEHRITPIXLC-VWLOTQADSA-K Marvin 26.1 7 2026-09-18 -132019 SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -132019 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -132019 InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-18 -132020 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C35H57N2O11PS -4 Marvin 26.1 7 2026-09-18 -132020 InChI InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-4/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1 C35H57N2O11PS -4 Marvin 26.1 7 2026-09-18 -132020 InChIKey UPYNKWYJRGJDLW-PVNVRVFMSA-J Marvin 26.1 7 2026-09-18 -132021 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C38H63N2O11PS -4 Marvin 26.1 7 2026-09-18 -132021 InChI InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/p-4/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1 C38H63N2O11PS -4 Marvin 26.1 7 2026-09-18 -132021 InChIKey FIWSQOCVKNESKS-JWGNTNLOSA-J Marvin 26.1 7 2026-09-18 -132022 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -132022 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 -132022 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-18 -132023 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C12H20N2O8PS -2 Marvin 26.1 7 2026-09-18 -132024 SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -132024 InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 -132024 InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-18 -132025 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -132025 InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -132025 InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-18 -132026 SMILE OCCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -132026 InChI InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 -132026 InChIKey LPMWIQNZVQKTBR-DYRGNDFMSA-M Marvin 26.1 7 2026-09-18 -132028 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -132028 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -132028 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-18 -132029 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -132029 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-18 -132029 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-18 -132030 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -132030 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -132030 InChIKey GHCZAUBVMUEKKP-XROMFQGDSA-L Marvin 26.1 7 2026-09-18 -132031 SMILE CC(O)CCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -132031 InChI InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -132031 InChIKey KNFJWKJXKURGQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -132040 SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4S -1 Marvin 26.1 7 2026-09-18 -132042 SMILE CCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C14H27NO4S -2 Marvin 26.1 7 2026-09-18 -132042 InChI InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)/p-2 C14H27NO4S -2 Marvin 26.1 7 2026-09-18 -132042 InChIKey KCFRUUYAXCDZNZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132043 SMILE CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C16H31NO4S -2 Marvin 26.1 7 2026-09-18 -132043 InChI InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-2 C16H31NO4S -2 Marvin 26.1 7 2026-09-18 -132043 InChIKey XPZFMHCHEWYIGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132045 SMILE CCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C18H35NO4S -2 Marvin 26.1 7 2026-09-18 -132045 InChI InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-2 C18H35NO4S -2 Marvin 26.1 7 2026-09-18 -132045 InChIKey LPDJCYFKKSLKRO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132047 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-18 -132047 InChI InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-2 C20H39NO4S -2 Marvin 26.1 7 2026-09-18 -132047 InChIKey LMIJIHJZVURGQK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132048 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C22H43NO4S -2 Marvin 26.1 7 2026-09-18 -132048 InChI InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-2 C22H43NO4S -2 Marvin 26.1 7 2026-09-18 -132048 InChIKey VQNADUSXOPUIFY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132049 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H51NO4S -2 Marvin 26.1 7 2026-09-18 -132049 InChI InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-2 C26H51NO4S -2 Marvin 26.1 7 2026-09-18 -132049 InChIKey DDCFSFYOVZMRHL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -132060 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO4S -2 Marvin 26.1 7 2026-09-18 -132060 InChI InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H35NO4S -2 Marvin 26.1 7 2026-09-18 -132060 InChIKey YUNYSWCRLRYOPO-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 -132061 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-18 -132061 InChI InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-18 -132061 InChIKey SSECKXODJGCASI-KUJNIBRASA-L Marvin 26.1 7 2026-09-18 -132062 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-18 -132062 InChI InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-18 -132062 InChIKey MGJLNRAMOCXZAS-BPVVGZHASA-L Marvin 26.1 7 2026-09-18 -132063 SMILE CCCCC[C@@H]1O[C@@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132063 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132063 InChIKey FRAUAYJDJWCREF-UZZJIDQZSA-M Marvin 26.1 7 2026-09-18 -132064 SMILE CCCCC[C@@H]1O[C@H]1C(O)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -132064 InChI InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -132064 InChIKey UZCLYICSWADYGM-VHIAHCGJSA-M Marvin 26.1 7 2026-09-18 -132065 SMILE CCCCC[C@H]1O[C@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132065 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132065 InChIKey FRAUAYJDJWCREF-FEXRMQIKSA-M Marvin 26.1 7 2026-09-18 -132067 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132067 InChI InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/p-1/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132067 InChIKey KTJVOVFOUDDZLQ-UDZUBBEJSA-M Marvin 26.1 7 2026-09-18 -132068 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132068 InChI InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/p-1/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -132068 InChIKey LUBTVGBPYONJJZ-ZYWZSPIWSA-M Marvin 26.1 7 2026-09-18 -132070 SMILE CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -132070 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -132070 InChIKey URDQSJSEGRMOIT-FDMWOPBLSA-M Marvin 26.1 7 2026-09-18 -132071 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-18 -132071 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-18 -132071 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-18 -132072 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-18 -132072 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-18 -132072 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -132073 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO5 -2 Marvin 26.1 7 2026-09-18 -132073 InChI InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-2/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1 C22H33NO5 -2 Marvin 26.1 7 2026-09-18 -132073 InChIKey NZGFEPPUQFZWCS-DJNHXDDZSA-L Marvin 26.1 7 2026-09-18 -132074 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO5 -2 Marvin 26.1 7 2026-09-18 -132074 InChI InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-2/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1 C23H35NO5 -2 Marvin 26.1 7 2026-09-18 -132074 InChIKey HEDNIHSKHKFUON-RTYQQCFVSA-L Marvin 26.1 7 2026-09-18 -132075 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO5 -1 Marvin 26.1 7 2026-09-18 -132075 InChI InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1 C24H38NO5 -1 Marvin 26.1 7 2026-09-18 -132075 InChIKey OFKDGLASQWCAIZ-YLIHFPLRSA-M Marvin 26.1 7 2026-09-18 -132076 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO5 -2 Marvin 26.1 7 2026-09-18 -132076 InChI InChI=1S/C22H35NO5/c1-2-3-13-16-20(28-27)17-14-11-9-7-5-4-6-8-10-12-15-18-21(24)23-19-22(25)26/h4-5,8-11,14,17,20,27H,2-3,6-7,12-13,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-2/b5-4-,10-8-,11-9-,17-14+/t20-/m0/s1 C22H33NO5 -2 Marvin 26.1 7 2026-09-18 -132076 InChIKey BBMKNIXRDCQCME-RQYADBJFSA-L Marvin 26.1 7 2026-09-18 -132077 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO5 -2 Marvin 26.1 7 2026-09-18 -132077 InChI InChI=1S/C23H37NO5/c1-3-4-14-17-21(29-28)18-15-12-10-8-6-5-7-9-11-13-16-19-22(25)24-20(2)23(26)27/h5-6,9-12,15,18,20-21,28H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-2/b6-5-,11-9-,12-10-,18-15+/t20-,21-/m0/s1 C23H35NO5 -2 Marvin 26.1 7 2026-09-18 -132077 InChIKey PYTWJSOUEZSBDS-KWECEVBASA-L Marvin 26.1 7 2026-09-18 -132078 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO5 -1 Marvin 26.1 7 2026-09-18 -132078 InChI InChI=1S/C24H39NO5/c1-2-3-13-17-22(30-29)18-14-11-9-7-5-4-6-8-10-12-15-19-23(26)25-21-16-20-24(27)28/h4-5,8-11,14,18,22,29H,2-3,6-7,12-13,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b5-4-,10-8-,11-9-,18-14+/t22-/m0/s1 C24H38NO5 -1 Marvin 26.1 7 2026-09-18 -132078 InChIKey MGNPEOZYWFYMNH-ORLNMRMGSA-M Marvin 26.1 7 2026-09-18 -132079 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -132079 InChI InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -132079 InChIKey OIWTWACQMDFHJG-CCFUIAGSSA-M Marvin 26.1 7 2026-09-18 -132080 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(=O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -132080 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -132080 InChIKey LUPPRXHPUZNWES-BZRROHBCSA-M Marvin 26.1 7 2026-09-18 -132081 SMILE CC\C=C/CC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -132081 InChI 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InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -132183 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 -132200 SMILE CCCCC[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -132200 InChI InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -132200 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InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -132210 InChIKey CALMUTCFVFZDOC-BHUBDZAQSA-J Marvin 26.1 7 2026-09-18 -132211 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 -132211 InChI InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1 C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-18 -132211 InChIKey VALAJJHDWQFMQN-YLMGTMOPSA-I Marvin 26.1 7 2026-09-18 -132218 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H29O5 -1 Marvin 26.1 7 2026-09-18 -132218 InChI InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -132218 InChIKey JIOJPWROWDJRKM-NNQKPOSRSA-M Marvin 26.1 7 2026-09-18 -132219 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -132219 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -132219 InChIKey ZPAJZAMPZXISSE-SIPVSCHGSA-M Marvin 26.1 7 2026-09-18 -132246 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 -132246 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)31-23-22-26-27-24-25(33)20-21-28(27)32-30(26)35/h6-7,9-10,12-13,15-16,20-21,24,26,33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)(H,32,35)/p-1/b7-6-,10-9-,13-12-,16-15- C30H41N2O3 -1 Marvin 26.1 7 2026-09-18 -132256 InChIKey NTJHTZJPDOWXMN-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -132259 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -132259 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ C20H30O2 0 Marvin 26.1 7 2026-09-18 -132259 InChIKey IOELQUUUYMBPSA-RMWYGNQTSA-N Marvin 26.1 7 2026-09-18 -132278 SMILE CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -132278 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -132278 InChIKey UURNKRUZAWHJOR-SDHSZQHLSA-N Marvin 26.1 7 2026-09-18 -132280 SMILE CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -132280 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -132280 InChIKey UURNKRUZAWHJOR-DSNGMDLFSA-N Marvin 26.1 7 2026-09-18 -132285 SMILE CCCCCCCC\C=C/C(O)CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -132285 InChI 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C92H153N4O72 1 Marvin 26.1 7 2026-09-18 -132569 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 -132570 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H43N3O9PS 0 Marvin 26.1 7 2026-09-18 -132727 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -132727 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -132727 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-18 -132734 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 -132734 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 -132734 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -132737 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 -132737 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 -132737 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-18 -132749 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 -132749 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 -132749 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -132750 SMILE CCC(C)(C)O C5H12O 0 Marvin 26.1 7 2026-09-18 -132750 InChI InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 C5H12O 0 Marvin 26.1 7 2026-09-18 -132750 InChIKey MSXVEPNJUHWQHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -132752 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-18 -132752 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -132752 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -132946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -132946 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -132946 InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-18 -132977 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -132977 InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -132977 InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-18 -132978 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -132978 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -132978 InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 -132987 SMILE [NH3+][C@@H](C[S@@](=O)CC=C)C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-18 -132987 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-18 -132987 InChIKey XUHLIQGRKRUKPH-DYEAUMGKSA-N Marvin 26.1 7 2026-09-18 -133000 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 -133000 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 -133000 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 -133003 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-18 -133003 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-18 -133003 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-18 -133011 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -133011 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -133011 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-18 -133012 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -133012 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -133012 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 -133029 SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2S 1 Marvin 26.1 7 2026-09-18 -133039 SMILE CCCCCCCC(=O)CC(=O)c1ccccc1N C16H23NO2 0 Marvin 26.1 7 2026-09-18 -133039 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-18 -133039 InChIKey ZJDQJGJPYGJSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133041 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4 0 Marvin 26.1 7 2026-09-18 -133042 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4 0 Marvin 26.1 7 2026-09-18 -133043 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2 2 Marvin 26.1 7 2026-09-18 -133044 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2 2 Marvin 26.1 7 2026-09-18 -133045 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 -133050 SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2 0 Marvin 26.1 7 2026-09-18 -133063 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5S -1 Marvin 26.1 7 2026-09-18 -133069 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C44H58N11O10 -3 Marvin 26.1 7 2026-09-18 -133069 InChI InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p-3/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C44H58N11O10 -3 Marvin 26.1 7 2026-09-18 -133069 InChIKey VCEHWDBVPZFHAG-POFDKVPJSA-K Marvin 26.1 7 2026-09-18 -133084 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -133084 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 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CC\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-18 -133133 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-18 -133133 InChIKey LRRNKTJTXRCNJX-SAMSIYEGSA-M Marvin 26.1 7 2026-09-18 -133134 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133134 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133134 InChIKey PVTQTOGPOPGQGE-SAMSIYEGSA-M Marvin 26.1 7 2026-09-18 -133241 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -133491 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -133491 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-18 -133497 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 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InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 -133618 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-18 -133661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -133661 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -133661 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-18 -133673 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-18 -133673 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-18 -133673 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -133674 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-18 -133674 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-18 -133674 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -133681 SMILE CCc1ccc(OS([O-])(=O)=O)cc1 C8H9O4S -1 Marvin 26.1 7 2026-09-18 -133681 InChI InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1 C8H9O4S -1 Marvin 26.1 7 2026-09-18 -133681 InChIKey DWZGLEPNCRFCEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -133696 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-18 -133696 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-18 -133696 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-18 -133697 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 -133697 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 -133697 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-18 -133723 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-18 -133723 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 -133723 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -133732 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -133732 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 -133738 SMILE CCCCC(O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-18 -133738 InChI InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1 C6H11O3 -1 Marvin 26.1 7 2026-09-18 -133738 InChIKey NYHNVHGFPZAZGA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -133741 SMILE CCCCCCCCC\C=C\C=O C12H22O 0 Marvin 26.1 7 2026-09-18 -133741 InChI InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ C12H22O 0 Marvin 26.1 7 2026-09-18 -133741 InChIKey SSNZFFBDIMUILS-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 -133743 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -133743 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -133743 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -133752 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 -133752 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 -133752 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -133756 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3c(-c3c(OC)cc4cc5OC(C)(O)CC(=O)c5c(O)c4c3OC)c2c1 C32H30O12 0 Marvin 26.1 7 2026-09-18 -133756 InChI InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3 C32H30O12 0 Marvin 26.1 7 2026-09-18 -133756 InChIKey VIFQAHKDYKZMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133763 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-18 -133763 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-18 -133763 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133768 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133768 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133768 InChIKey XUKIKVBUXFVHNV-PVBZBVPYSA-J Marvin 26.1 7 2026-09-18 -133769 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133769 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133769 InChIKey XUKIKVBUXFVHNV-APJWUDRJSA-J Marvin 26.1 7 2026-09-18 -133771 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133771 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133771 InChIKey RJCPXHXLCWWGHO-PVBZBVPYSA-J Marvin 26.1 7 2026-09-18 -133772 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133772 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-18 -133772 InChIKey RJCPXHXLCWWGHO-APJWUDRJSA-J Marvin 26.1 7 2026-09-18 -133778 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -133778 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -133778 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-18 -133795 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -133795 InChI InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -133795 InChIKey BNHQALRBDJVUQB-YTQNUIGOSA-M Marvin 26.1 7 2026-09-18 -133796 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133796 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1 C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133796 InChIKey ISPMDQHJXOPONJ-RUPKWMQGSA-M Marvin 26.1 7 2026-09-18 -133797 SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133797 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133797 InChIKey PQYYUXHETXYOCV-UCMLWGQMSA-M Marvin 26.1 7 2026-09-18 -133798 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133798 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133798 InChIKey XHMXFEYXNLBDKE-GZVODVPDSA-M Marvin 26.1 7 2026-09-18 -133799 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133799 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-7,10-16,19,21,25H,2-5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b7-6-,13-10-,14-11-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-18 -133799 InChIKey UFJZZVIIOQTESD-OTAJNUQNSA-M Marvin 26.1 7 2026-09-18 -133812 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -133812 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -133812 InChIKey ZPAJZAMPZXISSE-JXZUESEDSA-M Marvin 26.1 7 2026-09-18 -133819 SMILE CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -133819 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 -133819 InChIKey HNICUWMFWZBIFP-BSZOFBHHSA-M Marvin 26.1 7 2026-09-18 -133820 SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -133820 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 -133820 InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 -133821 SMILE CC\C=C/C[C@@H](O)\C=C\C=C/C=C/C=C/C(O)C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133821 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133821 InChIKey ZZMKOZNTEJVKRY-GUBQSTNLSA-M Marvin 26.1 7 2026-09-18 -133822 SMILE CC[C@@H](O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133822 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -133822 InChIKey AOPOCGPBAIARAV-OFVAGIAISA-M Marvin 26.1 7 2026-09-18 -133825 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 C16H16O6 0 Marvin 26.1 7 2026-09-18 -133825 InChI InChI=1S/C16H16O6/c1-16(19)7-10(17)14-12(22-16)5-8-4-9(20-2)6-11(21-3)13(8)15(14)18/h4-6,18-19H,7H2,1-3H3 C16H16O6 0 Marvin 26.1 7 2026-09-18 -133825 InChIKey ZYTKFYQKQVYVMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 -133867 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 -133867 InChIKey XTZSKDGCELJMAX-RVJRVLLYSA-H Marvin 26.1 7 2026-09-18 -133892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 -133892 InChI InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 -133892 InChIKey KFPAGFLTIOIHLD-WDHAKQNGSA-H Marvin 26.1 7 2026-09-18 -133898 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12 C22H13N3O4 -2 Marvin 26.1 7 2026-09-18 -133898 InChI InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2 C22H13N3O4 -2 Marvin 26.1 7 2026-09-18 -133898 InChIKey FZDVNXHYGMEEDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -133899 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-18 -133899 InChI InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -133899 InChIKey CXDIKCDVBUPCCG-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 -133900 SMILE CCCCC[C@H](OO)[C@H](OO)\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -133900 InChI InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -133900 InChIKey USYFDKIQMRDNHC-PEPUZGFWSA-M Marvin 26.1 7 2026-09-18 -133902 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=CC(=O)NC1=O C9H10N2O7P -1 Marvin 26.1 7 2026-09-18 -133903 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -133903 InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -133903 InChIKey NNPWRKSGORGTIM-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 -133907 SMILE OSC#N CHNOS 0 Marvin 26.1 7 2026-09-18 -133907 InChI InChI=1S/CHNOS/c2-1-4-3/h3H CHNOS 0 Marvin 26.1 7 2026-09-18 -133907 InChIKey ZCZCOXLLICTZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133927 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 -133927 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 -133927 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -133928 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C22H18N4O4 0 Marvin 26.1 7 2026-09-18 -133928 InChI InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30) C22H18N4O4 0 Marvin 26.1 7 2026-09-18 -133928 InChIKey CKBGWXPNAUCVQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133929 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -133929 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -133929 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133930 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 -133930 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -133930 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-18 -133931 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133931 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133931 InChIKey OSXOPUBJJDUAOJ-MBYQGORISA-M Marvin 26.1 7 2026-09-18 -133932 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133932 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133932 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 -133933 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133933 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133933 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -133934 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133934 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -133934 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -133935 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 -133935 InChI InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,16-14- C22H33O3 -1 Marvin 26.1 7 2026-09-18 -133935 InChIKey LKOFAUCMWTWGQQ-OUVYEZRBSA-M Marvin 26.1 7 2026-09-18 -133936 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 -133936 InChI InChI=1S/C22H34O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,12,14-15,20-21H,2,4,9-11,13,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-3-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-18 -133936 InChIKey QQYGVFSESLSOGB-JRGWTXQPSA-M Marvin 26.1 7 2026-09-18 -133937 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 -133937 InChI InChI=1S/C22H34O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,14-11-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -133940 InChI InChI=1S/C24H40O6S/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H38O6S -2 Marvin 26.1 7 2026-09-18 -133940 InChIKey AXDXVEYHEODSPN-HVATVPOCSA-L Marvin 26.1 7 2026-09-18 -133941 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O C22H44O6 0 Marvin 26.1 7 2026-09-18 -133941 InChI InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 C22H44O6 0 Marvin 26.1 7 2026-09-18 -133941 InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N Marvin 26.1 7 2026-09-18 -133942 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)c(O)cc34)[C@@H]1CC[C@@H]2O C18H23O6S -1 Marvin 26.1 7 2026-09-18 -133942 InChI 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InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1 C22H33O6 -1 Marvin 26.1 7 2026-09-18 -133949 InChIKey OBXRYBLVMCAPKM-WRMGERKZSA-M Marvin 26.1 7 2026-09-18 -133950 SMILE CC\C=C/CC(OO)\C=C\C=C/C=C\C(C\C=C/CCCCCC([O-])=O)OO C22H33O6 -1 Marvin 26.1 7 2026-09-18 -133950 InChI InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,6,8-13,17-18,20-21,25-26H,2,4-5,7,14-16,19H2,1H3,(H,23,24)/p-1/b9-8-,10-3-,11-6-,17-12+,18-13- C22H33O6 -1 Marvin 26.1 7 2026-09-18 -133950 InChIKey CLKAMUBRHDJOAX-OKNVVHAFSA-M Marvin 26.1 7 2026-09-18 -133952 SMILE CC(=O)CC1=CC([O-])=CC(=O)O1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -133952 InChI InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -133952 InChIKey STVPTNMFKNDFLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -133958 SMILE CCc1c(C)c(O)c(C)c(O)c1C=O C11H14O3 0 Marvin 26.1 7 2026-09-18 -133958 InChI InChI=1S/C11H14O3/c1-4-8-6(2)10(13)7(3)11(14)9(8)5-12/h5,13-14H,4H2,1-3H3 C11H14O3 0 Marvin 26.1 7 2026-09-18 -133958 InChIKey UVMVOFJDJJPWBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -133959 SMILE COc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C16H3O3 0 Marvin 26.1 7 2026-09-18 -133968 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3 -2 Marvin 26.1 7 2026-09-18 -133969 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 -133970 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C47H62NO8P 0 Marvin 26.1 7 2026-09-18 -133972 SMILE [O-][N+](=O)C[*] CH2NO2 0 Marvin 26.1 7 2026-09-18 -133974 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -133974 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -133974 InChIKey SJVWVCVZWMJXOK-TWMXWPQVSA-M Marvin 26.1 7 2026-09-18 -133975 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -133975 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -133975 InChIKey VNYSSYRCGWBHLG-CTOJTRLNSA-M Marvin 26.1 7 2026-09-18 -133977 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -133977 InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -133977 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 -133978 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H23O5S -1 Marvin 26.1 7 2026-09-18 -133978 InChI InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1 C20H23O5S -1 Marvin 26.1 7 2026-09-18 -133978 InChIKey WLGIWVFFGMPRLM-SLHNCBLASA-M Marvin 26.1 7 2026-09-18 -133979 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC(CO)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-18 -133979 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 -133979 InChIKey OCYWGBZEVKVWBQ-PQGWWSFGSA-N Marvin 26.1 7 2026-09-18 -133985 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -133985 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -133985 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 -133987 SMILE CC\C=C/C[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -133987 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -133987 InChIKey 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2026-09-18 -133996 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -133996 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 -134001 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -134001 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -134001 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -134019 SMILE OO[*]C(O)=O CH2O4 0 Marvin 26.1 7 2026-09-18 -134020 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C27H42NO3 -1 Marvin 26.1 7 2026-09-18 -134020 InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1 C27H42NO3 -1 Marvin 26.1 7 2026-09-18 -134020 InChIKey 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-3 Marvin 26.1 7 2026-09-18 -134033 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 -134033 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 -134035 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -134035 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -134035 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 -134041 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C20H37NO3 -2 Marvin 26.1 7 2026-09-18 -134041 InChI InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)/p-2 C20H37NO3 -2 Marvin 26.1 7 2026-09-18 -134041 InChIKey UEYROBDNFIWNST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -134042 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C18H32NO3 -1 Marvin 26.1 7 2026-09-18 -134042 InChI InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/p-1/b8-7- C18H32NO3 -1 Marvin 26.1 7 2026-09-18 -134042 InChIKey YWPIANMBCWTPEE-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 -134051 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134051 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134051 InChIKey FPEWUPLSXZKPMU-NAFMLRNLSA-M Marvin 26.1 7 2026-09-18 -134052 SMILE CCCCC\C=C/C\C=C/C(OO)\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134052 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/p-1/b7-6-,16-13-,17-14- C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134052 InChIKey PLVFLCHPIRQAAD-NOWHTQDTSA-M Marvin 26.1 7 2026-09-18 -134053 SMILE CCCCC\C=C/C=C/C(C\C=C/CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134053 InChI InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H,21,22)/p-1/b10-7-,14-11-,16-13+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 -134053 InChIKey XXJNUAYGKYFCTM-KMHGCERFSA-M Marvin 26.1 7 2026-09-18 -134054 SMILE CCCCC\C=C/C\C=C/C=C1\O[C@@H]1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -134054 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-,18-15-/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -134054 InChIKey PVKOQJATMIOZNV-DXJGWMFSSA-M Marvin 26.1 7 2026-09-18 -134055 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -134055 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 -134055 InChIKey YZBZORUZOSCZRN-DCUPSMFCSA-M Marvin 26.1 7 2026-09-18 -134056 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 -134056 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -134056 InChIKey FKUQDPQMNVKDHV-GXIKJMEPSA-M Marvin 26.1 7 2026-09-18 -134057 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 -134057 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 -134057 InChIKey YBZVZSNFGOPPCL-SKSHMZPZSA-M Marvin 26.1 7 2026-09-18 -134058 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 -134058 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 -134058 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -134059 SMILE CCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C26H42N2O2 0 Marvin 26.1 7 2026-09-18 -134059 InChI InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) C26H42N2O2 0 Marvin 26.1 7 2026-09-18 -134059 InChIKey AKQOZSXOPVLUHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -134064 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H44N2O2 0 Marvin 26.1 7 2026-09-18 -134064 InChI InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9- C28H44N2O2 0 Marvin 26.1 7 2026-09-18 -134064 InChIKey LCQKHZYXPCLVBI-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -134065 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H46N2O2 0 Marvin 26.1 7 2026-09-18 -134065 InChI InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) C28H46N2O2 0 Marvin 26.1 7 2026-09-18 -134065 InChIKey FKWHKBXVLNKTGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -134070 SMILE CCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C14H18N2O2 0 Marvin 26.1 7 2026-09-18 -134070 InChI InChI=1S/C14H18N2O2/c1-2-3-14(18)15-7-6-10-9-16-13-5-4-11(17)8-12(10)13/h4-5,8-9,16-17H,2-3,6-7H2,1H3,(H,15,18) C14H18N2O2 0 Marvin 26.1 7 2026-09-18 -134070 InChIKey RJNBGVJXJBZVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -134072 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C53H102NO9P -2 Marvin 26.1 7 2026-09-18 -134072 InChI InChI=1S/C53H104NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/t50-/m1/s1 C53H102NO9P -2 Marvin 26.1 7 2026-09-18 -134072 InChIKey KYTVUROWHYYKEL-VCZQVZGSSA-L Marvin 26.1 7 2026-09-18 -134079 SMILE CC\C=C/C\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 -134079 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -134079 InChIKey FKUQDPQMNVKDHV-CLXNAOOQSA-M Marvin 26.1 7 2026-09-18 -134086 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 -134087 SMILE [O-]c1c([o+]c2c([*])c([*])c([*])c([*])c2c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 -134088 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 -134089 SMILE O[C@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 -134090 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C22H37N2O16 0 Marvin 26.1 7 2026-09-18 -134093 SMILE CC([O-])=NCP(O)([O-])=O C3H6NO4P -2 Marvin 26.1 7 2026-09-18 -134093 InChI InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-18 -134093 InChIKey FDNUAHPLMXZWLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -134098 SMILE C[C@@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -134098 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -134098 InChIKey UIQSKEDQPSEGAU-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -134099 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -134099 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -134099 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -134102 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -134102 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -134102 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -134103 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](CC(C)C)C([O-])=O C26H42NO3 -1 Marvin 26.1 7 2026-09-18 -134103 InChI InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C26H42NO3 -1 Marvin 26.1 7 2026-09-18 -134103 InChIKey WNCPUJGFGSAQTQ-FBDUAZINSA-M Marvin 26.1 7 2026-09-18 -134110 SMILE CC\C=C/C\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -134110 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -134110 InChIKey RYAKCZURVOCRAI-TYAFUOHSSA-M Marvin 26.1 7 2026-09-18 -134116 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134116 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134116 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-18 -134119 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134119 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134119 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M Marvin 26.1 7 2026-09-18 -134121 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H]([C@@H](C)CC)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -134121 InChI InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -134121 InChIKey TYWACVZIFBZIQZ-BSFUXZNJSA-M Marvin 26.1 7 2026-09-18 -134122 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-18 -134122 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-18 -134122 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 -134124 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134124 InChI InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -134124 InChIKey DAKYVYUAVGJDRK-FPUZENINSA-M Marvin 26.1 7 2026-09-18 -134176 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-18 -134176 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-18 -134176 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-18 -134178 SMILE C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -134178 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 -134178 InChIKey KGUMXGDKXYTTEY-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 -134185 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -134185 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -134185 InChIKey KGUMXGDKXYTTEY-CJJLNRCZSA-M Marvin 26.1 7 2026-09-18 -134186 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H25O3 -1 Marvin 26.1 7 2026-09-18 -134186 InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H25O3 -1 Marvin 26.1 7 2026-09-18 -134186 InChIKey GGCUJPCCTQNTJF-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 -134197 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -134197 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -134197 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -134198 SMILE COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134198 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134198 InChIKey ABSDACFLIMOXJY-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -134199 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134199 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134199 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -134208 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C17H23N2O7 1 Marvin 26.1 7 2026-09-18 -134210 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-18 -134210 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m1/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 -134210 InChIKey KGPAYJZAMGEDIQ-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 -134211 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134211 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -134211 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -134212 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -134212 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -134212 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -134213 SMILE COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4-c2cc1OC C22H28NO4 1 Marvin 26.1 7 2026-09-18 -134213 InChI InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1/t16-/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-18 -134213 InChIKey WKHHFWJJIRCXHA-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -134214 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -134214 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -134214 InChIKey DWJZKGYQNOQQEZ-VPENINKCSA-N Marvin 26.1 7 2026-09-18 -134215 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 -134215 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 -134215 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -134217 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc3OCOc3c4-c2c1O C20H22NO4 1 Marvin 26.1 7 2026-09-18 -134217 InChI InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1/t13-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-18 -134217 InChIKey PQVMQKAGJGBKQC-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -134225 SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 -134233 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CC[C@]1(C)CO)=C/C=C/C(/C)=C/C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -134233 InChI InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+/t18-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -134233 InChIKey DGCPGJKPROZYMN-RGKDZJHZSA-M Marvin 26.1 7 2026-09-18 -134248 SMILE CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -134248 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -134248 InChIKey PLWDMWAXENHPLY-LILDEJAOSA-M Marvin 26.1 7 2026-09-18 -134249 SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 -134251 SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-18 -134356 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -134357 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2c(C)cccc2c1O C42H60O2 0 Marvin 26.1 7 2026-09-18 -134357 InChI InChI=1S/C42H60O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28,43-44H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H60O2 0 Marvin 26.1 7 2026-09-18 -134357 InChIKey OCLDWCUJKRHBTH-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -134358 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-18 -134358 InChI 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InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16?,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 -134389 InChIKey CWVRQJBCBCTFLT-CIVPZROJSA-N Marvin 26.1 7 2026-09-18 -134390 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-18 -134390 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21?,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-18 -134390 InChIKey JMDPLHPAGLYHCI-PQVUBFRASA-M Marvin 26.1 7 2026-09-18 -134391 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -134391 InChI 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CC12CCC3C(CCC4C[C@H](CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 -136107 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136107 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-14-17-28-29(63-28)18-15-12-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136107 InChIKey LXSGFLHDCXXEGX-RNHTUXGESA-I Marvin 26.1 7 2026-09-18 -136115 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136115 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-11-14-17-28-29(63-28)18-15-12-9-8-10-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8,10-12,14-15,26-30,34-36,40,51-52H,4-7,9,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-8-,14-11-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136115 InChIKey RYFQYGWUOLMBGD-ZJAXWMFPSA-I Marvin 26.1 7 2026-09-18 -136117 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136117 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-14-17-28-29(63-28)18-15-12-10-8-6-7-9-11-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h6,8-9,11-12,15,26-30,34-36,40,51-52H,4-5,7,10,13-14,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b8-6-,11-9-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136117 InChIKey CLMDPNDRJQGMHA-CFXBMLJWSA-I Marvin 26.1 7 2026-09-18 -136179 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 -136179 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 -136179 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-18 -136180 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -136180 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14-,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -136180 InChIKey IBZYPBGPOGJMBF-QPERPISQSA-L Marvin 26.1 7 2026-09-18 -136181 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)[C@H]1C\C=C/CCO)C([O-])=O C18H27NO5 -2 Marvin 26.1 7 2026-09-18 -136181 InChI InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14-,17-/m0/s1 C18H27NO5 -2 Marvin 26.1 7 2026-09-18 -136181 InChIKey TXHIPUZLOILIIU-RAJZRIHCSA-L Marvin 26.1 7 2026-09-18 -136182 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136182 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136182 InChIKey RZGFUGXQKMEMOO-SZXTZRQCSA-M Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -136370 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -136370 InChIKey YTITYUDOZJUZBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -136373 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O C36H69O4 -1 Marvin 26.1 7 2026-09-18 -136373 InChI InChI=1S/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)/p-1 C36H69O4 -1 Marvin 26.1 7 2026-09-18 -136373 InChIKey NQJLCZWOOVLQNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -136389 SMILE CCCCCCCCCCCCCC(CCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C36H67O4 -1 Marvin 26.1 7 2026-09-18 -136389 InChI InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/p-1/b17-16- C36H67O4 -1 Marvin 26.1 7 2026-09-18 -136389 InChIKey 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2026-09-18 -136408 SMILE CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136408 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-12-15-18-29(49)19-16-13-10-8-9-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-13,15-16,19,27-30,34-36,40,49,52-53H,4-8,14,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b11-9-,13-10-,15-12-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136408 InChIKey YCBRDAYQJTVLNF-ZHCDMPKSSA-I Marvin 26.1 7 2026-09-18 -136409 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136409 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-30,34-36,40,49,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b7-6-,12-10-,13-11-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136409 InChIKey KEQIHYBJSHYRHT-YJSRCDSJSA-I Marvin 26.1 7 2026-09-18 -136410 SMILE CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -136410 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -136410 InChIKey OSXOPUBJJDUAOJ-SDRHCZSHSA-M Marvin 26.1 7 2026-09-18 -136411 SMILE CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -136411 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -136411 InChIKey OSXOPUBJJDUAOJ-MWEXLPNRSA-M Marvin 26.1 7 2026-09-18 -136412 SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H7O6P -2 Marvin 26.1 7 2026-09-18 -136413 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C15H20N5O12P2 -1 Marvin 26.1 7 2026-09-18 -136414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C20H27N5O18P3 -2 Marvin 26.1 7 2026-09-18 -136415 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C10H14O12P2 -3 Marvin 26.1 7 2026-09-18 -136416 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H8O3 0 Marvin 26.1 7 2026-09-18 -136418 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -136419 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O15P3 -3 Marvin 26.1 7 2026-09-18 -136420 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2 -3 Marvin 26.1 7 2026-09-18 -136422 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -136422 InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -136422 InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 -136436 SMILE Oc1[nH]c2ccccc2c1CC([O-])=O C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -136436 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -136436 InChIKey CBECDMSAFNHLHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -136439 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136439 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136439 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 -136441 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136441 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136441 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-18 -136443 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136443 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -136443 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-18 -136444 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 -136444 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17+/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 -136444 InChIKey RAKAOQJZHXOSHL-FZRQNGHYSA-K Marvin 26.1 7 2026-09-18 -136445 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -136445 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -136445 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136447 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 -136447 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 -136447 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 -136461 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCC\C=C/CCC C36H69NO3 0 Marvin 26.1 7 2026-09-18 -136461 InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-18 -136461 InChIKey LBBFOWQGVUEADU-PLAFRHTASA-N Marvin 26.1 7 2026-09-18 -136486 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 -136486 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -136486 InChIKey DBPZYKHQDWKORQ-SINUOACOSA-N Marvin 26.1 7 2026-09-18 -136492 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-18 -136492 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-18 -136492 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136494 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-18 -136494 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-18 -136494 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136507 SMILE CC1=C(C=C)C([O-])=N\C1=C/C1=[NH+]/C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -136507 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13-,26-14- C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -136507 InChIKey FGIWERLBODFBEY-WFBNZKAHSA-L Marvin 26.1 7 2026-09-18 -136508 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C34H31N4O7 -3 Marvin 26.1 7 2026-09-18 -136508 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-3/b25-13-,27-14- C34H31N4O7 -3 Marvin 26.1 7 2026-09-18 -136508 InChIKey LMLDNIVBTHTSFX-POPOVHIPSA-K Marvin 26.1 7 2026-09-18 -136509 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -136509 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -136509 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-18 -136510 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -136510 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -136510 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-18 -136511 SMILE O.O.[Mn] MnO2 0 Marvin 26.1 7 2026-09-18 -136511 InChI InChI=1S/Mn.2H2O/h;2*1H2 MnO2 0 Marvin 26.1 7 2026-09-18 -136511 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136512 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C=O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H27MgN4O5 -1 Marvin 26.1 7 2026-09-18 -136513 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C(O)O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O6 -1 Marvin 26.1 7 2026-09-18 -136514 SMILE [NH3+]Cc1c[nH]c2ccccc12 C9H11N2 1 Marvin 26.1 7 2026-09-18 -136514 InChI InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1 C9H11N2 1 Marvin 26.1 7 2026-09-18 -136514 InChIKey JXYGLMATGAAIBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -136515 SMILE C[NH2+]Cc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 -136515 InChI InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -136515 InChIKey BIFJNBXQXNWYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -136516 SMILE C[NH+](C)CC1=CNc2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 -136516 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 -136516 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -136517 SMILE CC1=C(C=C)C(\C=C2/N\C(=C/C3=[NH+]/C(=C\c4[nH]cc(C=C)c4C)/C(C)=C3CCC([O-])=O)C(CCC([O-])=O)=C2C)=[NH+]C1C=C C35H38N4O4 0 Marvin 26.1 7 2026-09-18 -136517 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17- C35H38N4O4 0 Marvin 26.1 7 2026-09-18 -136517 InChIKey XCXDCXFCDADSKR-VTRMHZAASA-N Marvin 26.1 7 2026-09-18 -136518 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-18 -136518 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 -136518 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-18 -136520 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-18 -136520 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-18 -136520 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-18 -136521 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 -136521 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 -136521 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-18 -136522 SMILE CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -136522 InChI InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/p-1/b14-11-,15-12- C18H31O3 -1 Marvin 26.1 7 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InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 -136527 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-18 -136539 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -136539 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -136539 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-18 -136541 SMILE OC(CC([O-])=O)(CP(O)([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-18 -136541 InChI InChI=1S/C5H9O8P/c6-3(7)1-5(10,4(8)9)2-14(11,12)13/h10H,1-2H2,(H,6,7)(H,8,9)(H2,11,12,13)/p-3/t5-/m0/s1 C5H6O8P -3 Marvin 26.1 7 2026-09-18 -136541 InChIKey PHYKLCHCKYTLRX-YFKPBYRVSA-K Marvin 26.1 7 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InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -136653 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-18 -136654 SMILE CCCCC\C=C/[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -136654 InChI InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b8-6-,9-7-,16-13-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -136654 InChIKey SAKQICHVWOJSNI-ABTNKUQXSA-M Marvin 26.1 7 2026-09-18 -136655 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -136655 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -136655 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 -136661 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -136661 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/p-1/b12-11+/t15-,16+,17+,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 -136661 InChIKey LDUBDFDZFOQXGF-HTGUDJHRSA-M Marvin 26.1 7 2026-09-18 -136663 SMILE OCCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -136663 InChI InChI=1S/C20H32O5/c21-15-7-3-4-8-17(22)13-11-16-12-14-19(23)18(16)9-5-1-2-6-10-20(24)25/h11-14,16-18,21-22H,1-10,15H2,(H,24,25)/p-1/b13-11+/t16-,17-,18+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -136663 InChIKey UVENTFXDEXEMMD-OLMSDWHISA-M Marvin 26.1 7 2026-09-18 -136668 SMILE OC[C@@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136668 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136668 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -136669 SMILE OC[C@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136669 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136669 InChIKey CODPBKJMVNZFKR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -136670 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136670 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -136670 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -136673 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-18 -136673 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-18 -136673 InChIKey NIKZPECGCSUSBV-RWUBDERLSA-M Marvin 26.1 7 2026-09-18 -136698 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -136698 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -136698 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-18 -136700 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 -136700 InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 -136700 InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-18 -136701 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -136701 InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -136701 InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-18 -136703 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136703 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136703 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-18 -136704 SMILE CCC([O-])=N[C@@H](CCSC)C([O-])=O C8H13NO3S -2 Marvin 26.1 7 2026-09-18 -136704 InChI InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-2/t6-/m0/s1 C8H13NO3S -2 Marvin 26.1 7 2026-09-18 -136704 InChIKey RBAAEQRITQHPJM-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -136707 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H42N3O17 1 Marvin 26.1 7 2026-09-18 -136708 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H41N3O20P -1 Marvin 26.1 7 2026-09-18 -136709 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17 1 Marvin 26.1 7 2026-09-18 -136710 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20P -1 Marvin 26.1 7 2026-09-18 -136712 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -136712 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -136712 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -136714 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 -136716 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -136717 SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10P -3 Marvin 26.1 7 2026-09-18 -136731 SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 -136742 SMILE OC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 -136742 InChI InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 -136742 InChIKey DMTGFWVSBPXWQU-MJPWOAHQSA-M Marvin 26.1 7 2026-09-18 -136743 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-18 -136743 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-18 -136743 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-18 -136749 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 -136749 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 -136749 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-18 -136751 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 -136751 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 -136751 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-18 -136753 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 -136753 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 -136753 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 -136756 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 -136756 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 -136756 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-18 -136757 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -136758 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -136759 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136759 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -136759 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-18 -136760 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -136761 SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6 -1 Marvin 26.1 7 2026-09-18 -136763 SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5 0 Marvin 26.1 7 2026-09-18 -136765 SMILE [NH3+][C@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -136765 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -136765 InChIKey ZGUNAGUHMKGQNY-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -136766 SMILE CC([O-])=N[C@H](C([O-])=O)c1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -136766 InChI InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/p-2/t9-/m0/s1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -136766 InChIKey VKDFZMMOLPIWQQ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -136769 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -136798 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=S)NC1=O C9H10N2O7PS -1 Marvin 26.1 7 2026-09-18 -136799 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C10H12N2O7PS -1 Marvin 26.1 7 2026-09-18 -136805 SMILE COc1cccc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -136805 InChI InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -136805 InChIKey WMPDAIZRQDCGFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136810 SMILE OCC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136810 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1- C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136810 InChIKey RZGFUGXQKMEMOO-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -136811 SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 -136811 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- C12H16O7S -2 Marvin 26.1 7 2026-09-18 -136811 InChIKey MLUJBNROAVANKK-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -136812 SMILE CC(O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136812 InChI InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- C12H17O4 -1 Marvin 26.1 7 2026-09-18 -136812 InChIKey KLPBEXRQJBKPDM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -136813 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 -136813 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-18 -136813 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -136822 SMILE OC[C@H]1O[C@@H]2OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OC[C@H]5O[C@H](O[C@@H]([C@@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O C24H40O20 0 Marvin 26.1 7 2026-09-18 -136822 InChI InChI=1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1 C24H40O20 0 Marvin 26.1 7 2026-09-18 -136822 InChIKey NIFXVRWMHZPIFE-KCLHJWPFSA-N Marvin 26.1 7 2026-09-18 -136823 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -136823 InChI InChI=1S/C24H42O21/c25-1-5-9(27)14(32)17(35)22(42-5)39-4-8-11(29)15(33)18(36)24(44-8)45-20-12(30)6(2-26)43-23(19(20)37)40-3-7-10(28)13(31)16(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20+,21?,22+,23+,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -136823 InChIKey WUWPXNNUBKKWHD-ZPWXTSRPSA-N Marvin 26.1 7 2026-09-18 -136829 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -136829 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -136829 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -136830 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -136830 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -136830 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 -136831 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 -136831 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13+/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 -136831 InChIKey PQEHILHGDWJAOT-YODGCNRUSA-M Marvin 26.1 7 2026-09-18 -136832 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 -136832 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 -136832 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-18 -136833 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 -136833 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 -136833 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -136834 SMILE C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C([O-])=O C9H15N3O3S 0 Marvin 26.1 7 2026-09-18 -136834 InChI InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O3S 0 Marvin 26.1 7 2026-09-18 -136834 InChIKey ZLPHHLCGSBYNCO-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -136840 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-18 -136840 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-18 -136840 InChIKey CQIKWXUXPNUNDV-QJHQLPLASA-N Marvin 26.1 7 2026-09-18 -136841 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 -136841 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 -136841 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -136842 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-18 -136842 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-18 -136842 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-18 -136853 SMILE [*]C(=O)CC([*])OC([*])=O C4H3O3 0 Marvin 26.1 7 2026-09-18 -136856 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-18 -136856 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-18 -136856 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -136857 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11 0 Marvin 26.1 7 2026-09-18 -136875 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O[*] C10H16NO8 0 Marvin 26.1 7 2026-09-18 -136876 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O9 0 Marvin 26.1 7 2026-09-18 -136876 InChI InChI=1S/C13H16O9/c14-4-8-9(17)10(18)11(19)13(21-8)22-12(20)5-1-2-6(15)7(16)3-5/h1-3,8-11,13-19H,4H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O9 0 Marvin 26.1 7 2026-09-18 -136876 InChIKey MOBYACALHPXMHU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -136877 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O9P -1 Marvin 26.1 7 2026-09-18 -136878 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC[*] C22H39N3O9PS 0 Marvin 26.1 7 2026-09-18 -136879 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O11P -2 Marvin 26.1 7 2026-09-18 -136882 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136882 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136882 InChIKey UZKIAJMSMKLBQE-PHEYUCJMSA-M Marvin 26.1 7 2026-09-18 -136883 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136883 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136883 InChIKey CZGFLAQOJPXVRV-SQFONMOTSA-M Marvin 26.1 7 2026-09-18 -136884 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136884 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136884 InChIKey FQYGGFDZJFIDPU-PHEYUCJMSA-M Marvin 26.1 7 2026-09-18 -136885 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136885 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136885 InChIKey UZKIAJMSMKLBQE-FFLBMIEMSA-M Marvin 26.1 7 2026-09-18 -136886 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136886 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136886 InChIKey FQYGGFDZJFIDPU-FFLBMIEMSA-M Marvin 26.1 7 2026-09-18 -136887 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 -136887 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 -136887 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-18 -136888 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=N[C@H](CC1=N2)[C@@H](CC([O-])=O)[C@@H]5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 -136888 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 -136888 InChIKey IEHAGFYMCUVQAF-MYQROCLPSA-G Marvin 26.1 7 2026-09-18 -136890 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 -136890 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 -136890 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -136891 SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1cc([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 -136896 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 -136897 SMILE CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N3O12PS -1 Marvin 26.1 7 2026-09-18 -136899 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136899 InChI InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136899 InChIKey ZTJBLIAPAIPNJE-BWGRGVIUSA-M Marvin 26.1 7 2026-09-18 -136900 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O11 -1 Marvin 26.1 7 2026-09-18 -136900 InChI InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O11 -1 Marvin 26.1 7 2026-09-18 -136900 InChIKey AIUGVBWFKAVAIZ-SXYQVCRBSA-M Marvin 26.1 7 2026-09-18 -136901 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136901 InChI InChI=1S/C30H48O10/c1-14(4-9-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)18-7-8-19-17-6-5-15-12-16(31)10-11-29(15,2)20(17)13-21(32)30(18,19)3/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136901 InChIKey MZVCLCMWDVOQAH-GYSLYLNXSA-M Marvin 26.1 7 2026-09-18 -136902 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O9 -1 Marvin 26.1 7 2026-09-18 -136902 InChI InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O9 -1 Marvin 26.1 7 2026-09-18 -136902 InChIKey YRGNGOBHHWKRFH-VYACWCJYSA-M Marvin 26.1 7 2026-09-18 -136903 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136903 InChI InChI=1S/C30H48O10/c1-14(4-7-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-16-13-21(32)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-18 -136903 InChIKey GSKDKHGYQRRKMF-HHUAQUJWSA-M Marvin 26.1 7 2026-09-18 -136904 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O11 -1 Marvin 26.1 7 2026-09-18 -136904 InChI 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InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136931 InChIKey JHQREQGUZKWDML-OBRRSLBQSA-M Marvin 26.1 7 2026-09-18 -136933 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)cc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136933 InChI InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -136933 InChIKey JWRIQYSRJXLEHG-OBRRSLBQSA-M Marvin 26.1 7 2026-09-18 -136936 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C16H20O8 0 Marvin 26.1 7 2026-09-18 -136949 InChIKey PJFKUPRDDXTASO-FAOXUISGSA-N Marvin 26.1 7 2026-09-18 -136965 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H46O9 -2 Marvin 26.1 7 2026-09-18 -136965 InChI InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H46O9 -2 Marvin 26.1 7 2026-09-18 -136965 InChIKey GIQXKAXWRLHLDD-VYACWCJYSA-L Marvin 26.1 7 2026-09-18 -136966 SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 -136967 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)cc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136967 InChI InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136967 InChIKey OSGKEDCKMGOZOQ-FKYASPJISA-M Marvin 26.1 7 2026-09-18 -136969 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136969 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,18-21,23,26-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136969 InChIKey QAOFTFHHOWYCDI-WOKPNQEWSA-M Marvin 26.1 7 2026-09-18 -136970 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136970 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-18 -136970 InChIKey XSEHSKUBWMKIFT-ATASCAFHSA-M Marvin 26.1 7 2026-09-18 -136971 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-18 -136971 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-18 -136971 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-18 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C25H33O9 -1 Marvin 26.1 7 2026-09-18 -136976 InChI InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/p-1/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-18 -136976 InChIKey KBFMKDGMUPKRND-UTXOSXIHSA-M Marvin 26.1 7 2026-09-18 -136977 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4 -3 Marvin 26.1 7 2026-09-18 -136978 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4 -3 Marvin 26.1 7 2026-09-18 -136979 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n2c1C C14H15N5O7P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H31O5S -1 Marvin 26.1 7 2026-09-18 -136983 InChIKey KWYNDVHEQWYGIL-YSZCXEEOSA-M Marvin 26.1 7 2026-09-18 -136988 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 -136988 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12- C22H36NO3 -1 Marvin 26.1 7 2026-09-18 -136988 InChIKey RTDIKSCKKJORSI-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -136989 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 -136989 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,12-9-,13-10- C22H36NO3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10- C22H37NO3 0 Marvin 26.1 7 2026-09-18 -136992 InChIKey QRMZDMUHHZLRMH-DTLRTWKJSA-N Marvin 26.1 7 2026-09-18 -136993 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 -136993 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16-/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 -136993 InChIKey SIAZVTIHOHTZDD-PWJLMRLQSA-I Marvin 26.1 7 2026-09-18 -137000 SMILE [O-]C(=O)CNC(=O)C([*])[NH2+][*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -137001 SMILE NC(=O)C([*])[NH2+][*] C2H5N2O 1 Marvin 26.1 7 2026-09-18 -137009 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC C39H76NO7P -2 Marvin 26.1 7 2026-09-18 -137009 InChI InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-45-36-38(41)37-47-48(43,44)46-35-33-40-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38,41H,3-30,32-33,35-37H2,1-2H3,(H,40,42)(H,43,44)/p-2/b34-31-/t38-/m1/s1 C39H76NO7P -2 Marvin 26.1 7 2026-09-18 -137009 InChIKey NRZUNBGUEHDCKK-WBXWDXDJSA-L Marvin 26.1 7 2026-09-18 -137010 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H78NO7P -2 Marvin 26.1 7 2026-09-18 -137010 InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-47-38-40(43)39-49-50(45,46)48-37-35-42-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40,43H,3-17,19,21-32,34-35,37-39H2,1-2H3,(H,42,44)(H,45,46)/p-2/b20-18-,36-33-/t40-/m1/s1 C41H78NO7P -2 Marvin 26.1 7 2026-09-18 -137010 InChIKey UIBLEFROXMSMHK-QZEVRULJSA-L Marvin 26.1 7 2026-09-18 -137015 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -137015 InChI 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InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h17-18,21-22H,2-16,19-20H2,1H3,(H2,23,24,25)/p-2/b18-17-/t21-/m1/s1 C21H41O6P -2 Marvin 26.1 7 2026-09-18 -137017 InChIKey OZJLEDRUBLSXFE-RPBSFSNWSA-L Marvin 26.1 7 2026-09-18 -137031 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 -137031 InChI InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -137031 InChIKey ZCXLTIZTHGOSFH-GLOHGQAKSA-N Marvin 26.1 7 2026-09-18 -137032 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -137032 InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h11-12,14-17,22H,2-10H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -137032 InChIKey AFTUEXSGQQDJKS-GLOHGQAKSA-N Marvin 26.1 7 2026-09-18 -137037 SMILE C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(CO)CC[C@H]21 C19H30O3 0 Marvin 26.1 7 2026-09-18 -137037 InChI InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -137037 InChIKey JZIBJMFPRNIDRR-SGDLSELDSA-N Marvin 26.1 7 2026-09-18 -137040 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -137041 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -137041 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -137041 InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-18 -137046 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O5 0 Marvin 26.1 7 2026-09-18 -137046 InChI InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -137046 InChIKey SSBCUQUXYYMNRG-NAUTVQSMSA-N Marvin 26.1 7 2026-09-18 -137049 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O4 0 Marvin 26.1 7 2026-09-18 -137049 InChI InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-18 -137049 InChIKey JUTWIBFBXPFWGP-XXHSLLPRSA-N Marvin 26.1 7 2026-09-18 -13705 SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -13705 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -137063 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -137063 InChIKey JUEGMZBKIWIYAP-JGSBZTSISA-N Marvin 26.1 7 2026-09-18 -137076 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -137076 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -137076 InChIKey LUWKGSHFDJJDAJ-SLMGBJJTSA-N Marvin 26.1 7 2026-09-18 -137077 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -137077 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -137077 InChIKey ZOIPFFUVGMVQGE-LXKHFVGGSA-N Marvin 26.1 7 2026-09-18 -137108 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -137108 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -137108 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 -137110 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC=C34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 -137110 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -137110 InChIKey NIELHBRGWMDPDV-PONDEJGUSA-N Marvin 26.1 7 2026-09-18 -137116 SMILE CSCC[C@H](NC([O-])=[NH2+])C([O-])=O 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InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 -13714 InChIKey QBQSGZSHVKFNMZ-DURRTVQMSA-N Marvin 26.1 7 2026-09-18 -137150 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -137150 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -137150 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -137152 SMILE CSCC[C@@H](NC([O-])=[NH2+])C([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 -137152 InChI InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m1/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 -137152 InChIKey DEWDMTSMCKXBNP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -137165 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -137165 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -137165 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -137166 SMILE CCCC[C@@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -137166 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -137166 InChIKey JEKNPVYFNMZRJG-STHMYGMFSA-M Marvin 26.1 7 2026-09-18 -137167 SMILE CCCC[C@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -137167 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -137167 InChIKey JEKNPVYFNMZRJG-IFOZKBMWSA-M Marvin 26.1 7 2026-09-18 -137168 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -137168 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -137168 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-18 -137169 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -137169 InChI 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CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H78O2 0 Marvin 26.1 7 2026-09-18 -137412 InChI InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,28,37-38,40-44H,7,10,13,16-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H78O2 0 Marvin 26.1 7 2026-09-18 -137412 InChIKey ARRNWLFGLUXSFU-AWELCHRJSA-N Marvin 26.1 7 2026-09-18 -137419 SMILE [*][NH2+][*] H2N 1 Marvin 26.1 7 2026-09-18 -137442 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -137442 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -137442 InChIKey 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InChIKey JGMIHDBBTJHADQ-YWEYNIOJSA-M Marvin 26.1 7 2026-09-18 -137469 SMILE OCCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -137469 InChI InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/p-1/b8-5- C18H31O4 -1 Marvin 26.1 7 2026-09-18 -137469 InChIKey QOUKBWWKBHWVNI-YVMONPNESA-M Marvin 26.1 7 2026-09-18 -137474 SMILE OCCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137474 InChI InChI=1S/C20H32O4/c21-17-13-9-5-3-1-2-4-6-10-14-18-19(24-18)15-11-7-8-12-16-20(22)23/h1-2,6-7,10-11,18-19,21H,3-5,8-9,12-17H2,(H,22,23)/p-1/b2-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137474 InChIKey IJXQUCAFIAUOCV-CWNYAIHGSA-M Marvin 26.1 7 2026-09-18 -137475 SMILE OCCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137475 InChI InChI=1S/C20H32O4/c21-17-13-9-5-4-7-11-15-19-18(24-19)14-10-6-2-1-3-8-12-16-20(22)23/h1,3,6-7,10-11,18-19,21H,2,4-5,8-9,12-17H2,(H,22,23)/p-1/b3-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137475 InChIKey IGTPAVNSPWMOQM-WDVHGCLESA-M Marvin 26.1 7 2026-09-18 -137476 SMILE OCCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137476 InChI InChI=1S/C20H32O4/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h1,3-4,6-7,10,18-19,21H,2,5,8-9,11-17H2,(H,22,23)/p-1/b3-1-,6-4-,10-7- C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137476 InChIKey BLHHGTASRFNKLG-TVQVUPQZSA-M Marvin 26.1 7 2026-09-18 -137480 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -137487 SMILE C[C@H]([NH3+])CC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -137487 InChI InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -137487 InChIKey CEVCRLBFUJAKOG-CRCLSJGQSA-O Marvin 26.1 7 2026-09-18 -137497 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -137497 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -137497 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-18 -137498 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -137498 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32/c1-13-6-7-14(2)20(13)9-8-15-16(20)12-19(5)11-10-18(3,4)17(15)19/h12-15,17H,6-11H2,1-5H3/t13-,14+,15-,17-,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -137523 InChIKey RCIADIYJKCSKCC-YNGBHSAQSA-N Marvin 26.1 7 2026-09-18 -137524 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -137524 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10+,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -137524 InChIKey CPZOFDVOYWJRNZ-RXSOLEHHSA-K Marvin 26.1 7 2026-09-18 -137525 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])[C@@H](O)[C@@H](O)C=O C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -137525 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-3,6-8,10-13,19-23H,4-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -137525 InChIKey FCHBMOTWOURDNP-HRENORGGSA-K Marvin 26.1 7 2026-09-18 -137528 SMILE C[C@H]1CC[C@H]2C\C(C)=C/C[C@H]3C(C)(C)CC[C@]3(C)\C=C1/2 C20H32 0 Marvin 26.1 7 2026-09-18 -137528 InChI InChI=1S/C20H32/c1-14-6-9-18-19(3,4)10-11-20(18,5)13-17-15(2)7-8-16(17)12-14/h6,13,15-16,18H,7-12H2,1-5H3/b14-6-,17-13-/t15-,16-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -137528 InChIKey JZGOFJIAHJJJDK-ICZJPRMTSA-N Marvin 26.1 7 2026-09-18 -137530 SMILE CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -137530 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -137530 InChIKey XVBFDFFOYTTYHD-OSFYFWSMSA-N Marvin 26.1 7 2026-09-18 -137531 SMILE C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2 C15H24 0 Marvin 26.1 7 2026-09-18 -137531 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)14-10-15(3,4)9-13(14)8-11/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -137531 InChIKey CXGSNSSJAGLQTG-DSDFTUOUSA-N Marvin 26.1 7 2026-09-18 -137533 SMILE CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -137533 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -137533 InChIKey QMAYBMKBYCGXDH-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -137535 SMILE CC(C)[C@@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@@H]13)O2 C15H26O 0 Marvin 26.1 7 2026-09-18 -137535 InChI InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15?/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -137535 InChIKey WNZXPDXXLQCXHX-HHKCZIBZSA-N Marvin 26.1 7 2026-09-18 -137536 SMILE CC(C)[C@@H]1O[C@@]2(C)C[C@@]11CC[C@H](C)[C@H]1CC2 C15H26O 0 Marvin 26.1 7 2026-09-18 -137536 InChI InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -137536 InChIKey SWPWNLQMJDQTRD-XPABHHOTSA-N Marvin 26.1 7 2026-09-18 -137540 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 -137542 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137542 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -137542 InChIKey UVZBUUTTYHTDRR-NSEFZGNTSA-M Marvin 26.1 7 2026-09-18 -137543 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137543 InChI InChI=1S/C20H32O6/c1-2-3-9-13-18(25-23)14-10-7-5-4-6-8-11-15-19(26-24)16-12-17-20(21)22/h5-8,10-11,14-15,18-19,23-24H,2-4,9,12-13,16-17H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137543 InChIKey PCIOUQYHTPPZEM-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 -137546 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -137546 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h5-8,10-11,13,16,18-19,21,24H,2-4,9,12,14-15,17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,13-10+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -137546 InChIKey WILWDBJHNLQDON-WZXFMMTGSA-M Marvin 26.1 7 2026-09-18 -137547 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137547 InChI InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137547 InChIKey ZTTPPKHGJLLMDB-SSQFXEBMSA-M Marvin 26.1 7 2026-09-18 -137549 SMILE C[C@]12CC[C@H]3[C@@H](CCc4nc(ccc34)C([O-])=O)[C@@H]1CCC2=O C18H20NO3 -1 Marvin 26.1 7 2026-09-18 -137549 InChI InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t10-,11+,13-,18-/m0/s1 C18H20NO3 -1 Marvin 26.1 7 2026-09-18 -137549 InChIKey SSCPJWFEGZXWAB-IMEWIIRVSA-M Marvin 26.1 7 2026-09-18 -137562 SMILE C[C@@H]1CCC=C2CC[C@@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -137562 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -137562 InChIKey QEBNYNLSCGVZOH-IPYPFGDCSA-N Marvin 26.1 7 2026-09-18 -137563 SMILE CC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2C(=C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -137563 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -137563 InChIKey QCESRPKOTSPFAU-VHDGCEQUSA-N Marvin 26.1 7 2026-09-18 -137564 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 -137564 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -137564 InChIKey PXMCURAOQSNMOZ-AHNWEQDZSA-N Marvin 26.1 7 2026-09-18 -137565 SMILE C\C1=C/C[C@@]2(C)CC[C@H]([C@@H]2CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 -137565 InChI InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18+,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -137565 InChIKey OEBBSSBZPLXOHC-HJHANVIFSA-N Marvin 26.1 7 2026-09-18 -13757 SMILE [*]C=CC=O C3H3O 0 Marvin 26.1 7 2026-09-18 -137580 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO8P 0 Marvin 26.1 7 2026-09-18 -137580 InChI InChI=1S/C25H44NO8P/c1-2-3-4-5-7-10-13-16-23(28)17-14-11-8-6-9-12-15-18-25(29)34-24(21-27)22-33-35(30,31)32-20-19-26/h6-7,9-11,13-14,16,23-24,27-28H,2-5,8,12,15,17-22,26H2,1H3,(H,30,31)/b9-6-,10-7-,14-11-,16-13+/t23-,24+/m0/s1 C25H44NO8P 0 Marvin 26.1 7 2026-09-18 -137580 InChIKey YYNINOSNLIMLAJ-XQSHPIDZSA-N Marvin 26.1 7 2026-09-18 -137581 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-18 -137581 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-18 -137581 InChIKey MDIBHDWHCLLWJU-FLOWIMSISA-N Marvin 26.1 7 2026-09-18 -137582 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137582 InChI InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137582 InChIKey LVIIPAXNGUJAAT-YLLKXINESA-N Marvin 26.1 7 2026-09-18 -137583 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137583 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27-/m1/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137583 InChIKey UGWAFZVUHJCWOQ-FWJSUUQISA-N Marvin 26.1 7 2026-09-18 -137584 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137584 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-18 -137584 InChIKey UGWAFZVUHJCWOQ-SUJBQGSKSA-N Marvin 26.1 7 2026-09-18 -137585 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-18 -137585 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26(32)19-27(25)33)13-10-7-8-11-14-28(34)39-23(20-30)21-38-40(35,36)37-18-17-29(2,3)4/h7,10,15-16,22-25,27,30-31,33H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-18 -137585 InChIKey QFBMVHPGUOVSGP-QJRTVADPSA-N Marvin 26.1 7 2026-09-18 -137593 SMILE CCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -137593 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -137593 InChIKey FASAKYLWSRDQOH-IMVFQKDNSA-I Marvin 26.1 7 2026-09-18 -137594 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -137594 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -137594 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 -137598 SMILE Nc1ccc(C([O-])=O)c(O)c1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -137598 InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -137598 InChIKey WUBBRNOQWQTFEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -137600 SMILE Oc1cc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])ccc1C([O-])=O C14H13N6O4 -1 Marvin 26.1 7 2026-09-18 -137600 InChI InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)/p-1 C14H13N6O4 -1 Marvin 26.1 7 2026-09-18 -137600 InChIKey GIQHIMWSWCCNJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -137661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -137661 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -137661 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-18 -137662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -137662 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -137662 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-18 -137663 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -137663 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -137663 InChIKey ZKWNOTQHFKYUNU-JGGGILNFSA-I Marvin 26.1 7 2026-09-18 -137664 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -137664 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -137664 InChIKey YTGXPYMXYISPEB-OYTCJBBASA-I Marvin 26.1 7 2026-09-18 -137667 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -137668 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -137668 InChI InChI=1S/C45H74N7O20P3S/c1-23(25-7-8-26-32-27(11-14-44(25,26)4)45(5)13-10-24(53)18-28(45)34(56)35(32)57)6-9-31(55)76-17-16-47-30(54)12-15-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-29-37(71-73(61,62)63)36(58)42(70-29)52-22-51-33-39(46)49-21-50-40(33)52/h21-29,32,34-38,42,53,56-59H,6-20H2,1-5H3,(H,47,54)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26+,27+,28+,29-,32+,34+,35-,36-,37-,38+,42-,44-,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -137668 InChIKey GGOBJYLDOQWHDT-TWQBTYDKSA-I Marvin 26.1 7 2026-09-18 -137673 SMILE [O-]C(=O)CCS([O-])=O C3H4O4S -2 Marvin 26.1 7 2026-09-18 -137673 InChI InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2 C3H4O4S -2 Marvin 26.1 7 2026-09-18 -137673 InChIKey GBHSTQUVJWQJOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -137674 SMILE SCc1ccccc1 C7H8S 0 Marvin 26.1 7 2026-09-18 -137674 InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8S 0 Marvin 26.1 7 2026-09-18 -137674 InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -137675 SMILE S=Cc1ccccc1 C7H6S 0 Marvin 26.1 7 2026-09-18 -137675 InChI InChI=1S/C7H6S/c8-6-7-4-2-1-3-5-7/h1-6H C7H6S 0 Marvin 26.1 7 2026-09-18 -137675 InChIKey ACOOSTZBTYEGER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -137679 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -137679 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -137679 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 -137687 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 -137687 InChI InChI=1S/C27H48O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 -137687 InChIKey DGZVTDWQDGXMNS-WWWAIJEQSA-N Marvin 26.1 7 2026-09-18 -137688 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 -137688 InChI InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 -137688 InChIKey DKISDYAXCJJSLZ-VCDYLVHKSA-N Marvin 26.1 7 2026-09-18 -13769 SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -13769 InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -13769 InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -137724 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO6S -2 Marvin 26.1 7 2026-09-18 -137724 InChI InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1 C26H41NO6S -2 Marvin 26.1 7 2026-09-18 -137724 InChIKey QNRIYEYAHVEGQJ-SWQVIYSDSA-L Marvin 26.1 7 2026-09-18 -137731 SMILE NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H11N3O7P -1 Marvin 26.1 7 2026-09-18 -137732 SMILE NC1=NC(=O)N(C=C1C([O-])=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H10N3O8P -2 Marvin 26.1 7 2026-09-18 -137740 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)[*] C18H27N3O18P2 -1 Marvin 26.1 7 2026-09-18 -137748 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)[*])[C@@H](OC(=O)C[C@H](O)[*])[C@@H]1O C21H29N3O20P2 -2 Marvin 26.1 7 2026-09-18 -137789 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 -137789 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 -137789 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M Marvin 26.1 7 2026-09-18 -137796 SMILE NC1=C(N)C(O)=NC(=[NH2+])N1 C4H8N5O 1 Marvin 26.1 7 2026-09-18 -137796 InChI InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)/p+1 C4H8N5O 1 Marvin 26.1 7 2026-09-18 -137796 InChIKey SYEYEGBZVSWYPK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -137818 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO5 -2 Marvin 26.1 7 2026-09-18 -137818 InChI InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1 C26H39NO5 -2 Marvin 26.1 7 2026-09-18 -137818 InChIKey MOZIKWXTNVWDAB-JPNWVCBHSA-L Marvin 26.1 7 2026-09-18 -137820 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO7S -2 Marvin 26.1 7 2026-09-18 -137820 InChI InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1 C26H41NO7S -2 Marvin 26.1 7 2026-09-18 -137820 InChIKey VXWYZDSFMHCNQA-UUGCEIAESA-L Marvin 26.1 7 2026-09-18 -137824 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO6 -2 Marvin 26.1 7 2026-09-18 -137824 InChI InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1 C26H39NO6 -2 Marvin 26.1 7 2026-09-18 -137824 InChIKey LSIUQFINAGKPOI-OOHCVHQXSA-L Marvin 26.1 7 2026-09-18 -137830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N C20H33NO 0 Marvin 26.1 7 2026-09-18 -137830 InChI InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15- C20H33NO 0 Marvin 26.1 7 2026-09-18 -137830 InChIKey BNBSCAZCQDLUDU-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -137880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -137880 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -137880 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 -137881 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-18 -137881 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-18 -137881 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-18 -137882 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-18 -137882 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 -137882 InChIKey LOGQGKJLNOCUQM-XDFFKFLRSA-M Marvin 26.1 7 2026-09-18 -137886 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 -137886 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 -137886 InChIKey MIHNUBCEFJLAGN-RAEYQWLJSA-M Marvin 26.1 7 2026-09-18 -13790 SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 -13792 SMILE O[NH2+][*] H3NO 1 Marvin 26.1 7 2026-09-18 -137927 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -137927 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -137927 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 -137931 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-18 -137931 InChI InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/p-3/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1 C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-18 -137931 InChIKey PNFJZOCDYNFHQC-ZATQAWDKSA-K Marvin 26.1 7 2026-09-18 -137933 SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O6P -1 Marvin 26.1 7 2026-09-18 -137941 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -137942 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 -137949 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H29N2O12 1 Marvin 26.1 7 2026-09-18 -137950 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 -137954 SMILE C\C=C\C(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H17N2O2 1 Marvin 26.1 7 2026-09-18 -137955 SMILE CCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H19N2O2 1 Marvin 26.1 7 2026-09-18 -137967 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 -137976 SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 -137981 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -137981 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -137981 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -137982 SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 -137983 SMILE C[N+]([*])([*])[*] CH3N 1 Marvin 26.1 7 2026-09-18 -137984 SMILE C[NH+]([*])[*] CH4N 1 Marvin 26.1 7 2026-09-18 -137987 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137987 InChI InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/p-1/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137987 InChIKey PGRXDTJFXIPRSO-QAQUDUTNSA-M Marvin 26.1 7 2026-09-18 -137988 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137988 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137988 InChIKey WOQBOHYWWJRXPR-SVALGRSTSA-M Marvin 26.1 7 2026-09-18 -137989 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137989 InChI InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/p-1/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -137989 InChIKey BFIKSPBWSHKXFY-XLQYSURASA-M Marvin 26.1 7 2026-09-18 -137991 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -137991 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -137991 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -137994 SMILE C\C=C1\OC(C)=C(O)C1=O C7H8O3 0 Marvin 26.1 7 2026-09-18 -137994 InChI InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+ C7H8O3 0 Marvin 26.1 7 2026-09-18 -137994 InChIKey CWXWDRXNERDGHE-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -137995 SMILE CCC1OC(C)=C(O)C1=O C7H10O3 0 Marvin 26.1 7 2026-09-18 -137995 InChI InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 C7H10O3 0 Marvin 26.1 7 2026-09-18 -137995 InChIKey GWCRPYGYVRXVLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -137996 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]([NH3+])C([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -137997 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] C18H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -137998 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O12PS 0 Marvin 26.1 7 2026-09-18 -137999 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O13PS 0 Marvin 26.1 7 2026-09-18 -138002 SMILE CCCCC\C=C/C\C=C/C[C@H](O)[C@@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138002 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138002 InChIKey DCJBINATHQHPKO-VHVLZKDYSA-M Marvin 26.1 7 2026-09-18 -138003 SMILE CCCCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138003 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138003 InChIKey SYAWGTIVOGUZMM-JHIAIUNDSA-M Marvin 26.1 7 2026-09-18 -138004 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138004 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138004 InChIKey LRPPQRCHCPFBPE-FYVRRLHDSA-M Marvin 26.1 7 2026-09-18 -138005 SMILE CCCCC\C=C/C[C@H](O)[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138005 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138005 InChIKey LRPPQRCHCPFBPE-FLWFMKAKSA-M Marvin 26.1 7 2026-09-18 -138006 SMILE CCCCC[C@H](O)[C@@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138006 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138006 InChIKey SYAWGTIVOGUZMM-UMIKWQAVSA-M Marvin 26.1 7 2026-09-18 -138007 SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -138007 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -138007 InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-18 -138008 SMILE CCCCC\C=C/C\C=C/C[C@@H](O)[C@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138008 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -138008 InChIKey DCJBINATHQHPKO-CALMLMJYSA-M Marvin 26.1 7 2026-09-18 -138011 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -1 Marvin 26.1 7 2026-09-18 -138019 SMILE CCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C9H17N2O2 1 Marvin 26.1 7 2026-09-18 -138021 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2 1 Marvin 26.1 7 2026-09-18 -138024 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C20H34NO16 0 Marvin 26.1 7 2026-09-18 -138025 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C22H37N2O16 0 Marvin 26.1 7 2026-09-18 -138027 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11 0 Marvin 26.1 7 2026-09-18 -138029 SMILE C[C@@]12CCC([*])C1(C)CCC1C2CCC2CCCCC12C C20H33 0 Marvin 26.1 7 2026-09-18 -138031 SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29 0 Marvin 26.1 7 2026-09-18 -138034 SMILE 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InChIKey MSJJKJCIFIGTJY-XGUBFFRZSA-N Marvin 26.1 7 2026-09-18 -138039 SMILE C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1 C20H32 0 Marvin 26.1 7 2026-09-18 -138039 InChI InChI=1S/C20H32/c1-16-7-6-8-17(2)11-12-20(5)14-13-19(3,4)15-18(20)10-9-16/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+ C20H32 0 Marvin 26.1 7 2026-09-18 -138039 InChIKey KDEVGDLVYKBTQM-WPNGSOMFSA-N Marvin 26.1 7 2026-09-18 -138040 SMILE CC1=CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -138040 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138040 InChIKey FCSRUSQUAVXUKK-KCQAQPDRSA-N Marvin 26.1 7 2026-09-18 -138041 SMILE CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(O)[C@H]2[C@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 -138041 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138041 InChIKey KONGRWVLXLWGDV-DEPYFDJDSA-N Marvin 26.1 7 2026-09-18 -138042 SMILE CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CCC(C)=C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -138042 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138042 InChIKey LHYHMMRYTDARSZ-XQLPTFJDSA-N Marvin 26.1 7 2026-09-18 -138043 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -138043 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138043 InChIKey SDMLCXJKAYFHQM-MKJLVJGCSA-N Marvin 26.1 7 2026-09-18 -138044 SMILE C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -138044 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9-/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138044 InChIKey SDMLCXJKAYFHQM-NCUXMUJLSA-N Marvin 26.1 7 2026-09-18 -138045 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 -138045 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138045 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-18 -138046 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC\C4=C(C)\[C@@]3(O)C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-18 -138046 InChI InChI=1S/C25H42O/c1-15(2)19-11-12-24(6)13-22-17(4)8-9-20-16(3)7-10-21(20)18(5)25(22,26)14-23(19)24/h15-17,19-20,22-23,26H,7-14H2,1-6H3/b21-18-/t16-,17+,19-,20+,22-,23+,24-,25+/m1/s1 C25H42O 0 Marvin 26.1 7 2026-09-18 -138046 InChIKey VQMHZILKNHUAMP-AISFCYSSSA-N Marvin 26.1 7 2026-09-18 -138047 SMILE CC(C)C12CC1C(C)C=C2 C10H16 0 Marvin 26.1 7 2026-09-18 -138047 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 C10H16 0 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -138057 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C14H27N4O3 2 Marvin 26.1 7 2026-09-18 -138058 SMILE C[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O3 2 Marvin 26.1 7 2026-09-18 -138059 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3 2 Marvin 26.1 7 2026-09-18 -138060 SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3 2 Marvin 26.1 7 2026-09-18 -138061 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C([*])=O C14H27N4O4 2 Marvin 26.1 7 2026-09-18 -138062 SMILE C[NH2+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O4 2 Marvin 26.1 7 2026-09-18 -138063 SMILE Oc1ccc(cc1)C1=CNC(=NC2(Cc3ccccc3)OOC2=O)C(Cc2ccccc2)=N1 C26H21N3O4 0 Marvin 26.1 7 2026-09-18 -138063 InChI InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29) C26H21N3O4 0 Marvin 26.1 7 2026-09-18 -138063 InChIKey SPOLSUBPKBTDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138067 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 -138068 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 -138075 SMILE NC1=NC(=O)N(C=C1C=O)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H11N3O8P -1 Marvin 26.1 7 2026-09-18 -138076 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-18 -138076 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-18 -138076 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-18 -138077 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 -138077 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 -138077 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-18 -138078 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 -138079 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 -138087 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC([*])=O)[C@@H]2O)[C@@H](O)[C@H]1O C16H21N5O15P2 -1 Marvin 26.1 7 2026-09-18 -138093 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -138098 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO11P 0 Marvin 26.1 7 2026-09-18 -138098 InChI InChI=1S/C25H44NO11P/c1-2-3-6-9-19(35-29)12-13-22-21(23-16-24(22)37-36-23)10-7-4-5-8-11-25(28)34-20(17-27)18-33-38(30,31)32-15-14-26/h4,7,12-13,19-24,27,29H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO11P 0 Marvin 26.1 7 2026-09-18 -138098 InChIKey GARJYNYOLGHMOP-GONZANLZSA-N Marvin 26.1 7 2026-09-18 -138099 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-18 -138099 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23-16-24(22)36-35-23)10-7-4-5-8-11-25(29)34-20(17-27)18-33-37(30,31)32-15-14-26/h4,7,12-13,19-24,27-28H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-18 -138099 InChIKey JORBVYOHRWCTFB-GONZANLZSA-N Marvin 26.1 7 2026-09-18 -138100 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO11P 0 Marvin 26.1 7 2026-09-18 -138100 InChI InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO11P 0 Marvin 26.1 7 2026-09-18 -138100 InChIKey TYNKWIHBJRQZNW-BWEJQOJRSA-N Marvin 26.1 7 2026-09-18 -138101 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-18 -138101 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-18 -138101 InChIKey QNEYMHCJQNZTAZ-BWEJQOJRSA-N Marvin 26.1 7 2026-09-18 -138102 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C19H25N6O16P2 -1 Marvin 26.1 7 2026-09-18 -138107 SMILE NC(=O)[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H7N2O3 1 Marvin 26.1 7 2026-09-18 -138111 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4 0 Marvin 26.1 7 2026-09-18 -138113 SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8P 1 Marvin 26.1 7 2026-09-18 -138114 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)[C@@H](O)[C@H]2O)C(=O)N1 C19H21N6O9P 0 Marvin 26.1 7 2026-09-18 -138130 SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -138131 SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 -138139 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -1 Marvin 26.1 7 2026-09-18 -138140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -1 Marvin 26.1 7 2026-09-18 -138141 SMILE CC[C@@]1(O)CCC2C3CCC4CCCCC4(C)C3CCC12C C21H36O 0 Marvin 26.1 7 2026-09-18 -138141 InChI InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 -138141 InChIKey JSIVWCLRCGAVHN-ILZKQPLKSA-N Marvin 26.1 7 2026-09-18 -138142 SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 -138142 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3 C21H36O 0 Marvin 26.1 7 2026-09-18 -138142 InChIKey DBMUNIJZUYVPCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138145 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H70NO8P 0 Marvin 26.1 7 2026-09-18 -138145 InChI InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)/b15-13-,16-14-/t35-/m1/s1 C37H70NO8P 0 Marvin 26.1 7 2026-09-18 -138145 InChIKey PGPMCWZMPPZJML-NAFNZUQFSA-N Marvin 26.1 7 2026-09-18 -138147 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2 -3 Marvin 26.1 7 2026-09-18 -138148 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H8O5P -1 Marvin 26.1 7 2026-09-18 -138150 SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -138150 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -138150 InChIKey HXRNACQBNUPKDX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-18 -138165 SMILE C[C@@H]1CC\C2=C(C)\C[C@H](O)CC(C)(C)C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -138165 InChI InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138165 InChIKey PXKJCWZAMAFFIW-GLBIRDDMSA-N Marvin 26.1 7 2026-09-18 -138166 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@](C)(CC[C@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -138166 InChI InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -138166 InChIKey IYDAPILQPCDHTO-HHUCQEJWSA-N Marvin 26.1 7 2026-09-18 -138167 SMILE CC1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C3(C)C)C12O C15H26O 0 Marvin 26.1 7 2026-09-18 -138167 InChI InChI=1S/C15H26O/c1-9-5-7-12-13(14(12,3)4)15(16)10(2)6-8-11(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10?,11-,12-,13+,15?/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -138167 InChIKey OHFMYRJCMYNZKO-KUKPGQNJSA-N Marvin 26.1 7 2026-09-18 -138171 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 -138171 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 -138171 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 -138175 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[*] C16H29N4O9PS 1 Marvin 26.1 7 2026-09-18 -138176 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 -138177 SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 -138178 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 -138188 SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 -138191 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([*])NC([*])=O)[C@H]1O C13H14N6O8P 0 Marvin 26.1 7 2026-09-18 -138194 SMILE CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C20H40NO8P 0 Marvin 26.1 7 2026-09-18 -138194 InChI InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/t18-/m1/s1 C20H40NO8P 0 Marvin 26.1 7 2026-09-18 -138194 InChIKey DVZARZBAWHITHR-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 -138195 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C22H44NO8P 0 Marvin 26.1 7 2026-09-18 -138195 InChI InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1 C22H44NO8P 0 Marvin 26.1 7 2026-09-18 -138195 InChIKey RBFSPQDASPEAID-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 -138197 SMILE CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C C21H42NO8P 0 Marvin 26.1 7 2026-09-18 -138197 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-18 -138197 InChIKey FKCJGWFCANEGLV-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 -138198 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C21H42NO8P 0 Marvin 26.1 7 2026-09-18 -138198 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-18 -138198 InChIKey ILEMXBCROCGAHC-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 -138199 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138199 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-23-30(33)37-27-29(40-31(34)24-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138199 InChIKey FNMPMPYALKNMBE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 -138200 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138200 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138200 InChIKey DGIVTKVYWNNXNU-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 -138211 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138211 InChI InChI=1S/C31H62NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(33)37-27-29(40-31(34)23-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-18 -138211 InChIKey MPCREWBYZXMEFD-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 -138212 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-18 -138212 InChI InChI=1S/C32H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-18 -138212 InChIKey WAXXWSHAPYWALO-SSEXGKCCSA-N Marvin 26.1 7 2026-09-18 -138213 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-18 -138213 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-24-26-33(36)40-30-32(43-34(37)27-25-22-11-9-7-2)31-42-44(38,39)41-29-28-35(3,4)5/h32H,6-31H2,1-5H3/t32-/m1/s1 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26.1 7 2026-09-18 -138247 InChIKey RROMSRXZXPWQPJ-QEEHTWDDSA-N Marvin 26.1 7 2026-09-18 -138251 SMILE CC(=O)CC(O)C(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 -138251 InChI InChI=1S/C6H10O3/c1-4(7)3-6(9)5(2)8/h6,9H,3H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 -138251 InChIKey MXGSILCFPNVDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138256 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 -138256 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 -138256 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -138261 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -138266 SMILE CCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C15H32NO7P 0 Marvin 26.1 7 2026-09-18 -138266 InChI 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InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p-1/t31-/m1/s1 C33H65NO9P -1 Marvin 26.1 7 2026-09-18 -138269 InChIKey ZDFOCDTXDPKJKA-WJOKGBTCSA-M Marvin 26.1 7 2026-09-18 -138275 SMILE O=C(Cc1ccccc1)[N-]C1=C(Cc2ccccc2)NC(C=[NH+]1)=C1C=CC(=O)C=C1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -138275 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,26,27,28,29,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -138275 InChIKey FIQGECQMUNSCET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138276 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 -138278 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H19N5O20P4 -4 Marvin 26.1 7 2026-09-18 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InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,21-,22-,23+,27-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138290 InChIKey OVBGFRQBFVNBFL-PMDCUQHOSA-I Marvin 26.1 7 2026-09-18 -138292 SMILE CCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138292 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-10-19(39)30(44)60-14-13-33-21(40)11-12-34-28(43)25(42)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-24(55-57(45,46)47)23(41)29(54-20)38-18-37-22-26(32)35-17-36-27(22)38/h17-20,23-25,29,39,41-42H,4-16H2,1-3H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138292 InChIKey PQDFXIRPSAHPRP-DCLPJPSESA-I Marvin 26.1 7 2026-09-18 -138294 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 -138296 SMILE CC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138296 InChI InChI=1S/C26H44N7O18P3S/c1-13(2)17(35)25(39)55-8-7-28-15(34)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(36)24(49-14)33-12-32-16-21(27)30-11-31-22(16)33/h11-14,17-20,24,35-37H,5-10H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,17?,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138296 InChIKey OSGWCUXYFMVTPH-MPVICIIESA-I Marvin 26.1 7 2026-09-18 -138297 SMILE CCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138297 InChI InChI=1S/C38H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(46)37(51)67-21-20-40-28(47)18-19-41-35(50)32(49)38(2,3)23-60-66(57,58)63-65(55,56)59-22-27-31(62-64(52,53)54)30(48)36(61-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,46,48-49H,4-23H2,1-3H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138297 InChIKey UORNFJCSMDDBIC-FWWYCUMBSA-I Marvin 26.1 7 2026-09-18 -138298 SMILE CCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138298 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(49)40(54)70-24-23-43-31(50)21-22-44-38(53)35(52)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-34(65-67(55,56)57)33(51)39(64-30)48-28-47-32-36(42)45-27-46-37(32)48/h27-30,33-35,39,49,51-52H,4-26H2,1-3H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138298 InChIKey OABXIFAEJYWYDG-MNCIRMMRSA-I Marvin 26.1 7 2026-09-18 -138299 SMILE CCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138299 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138299 InChIKey DGCUOCHMLBJZEF-NJLCRHPKSA-I Marvin 26.1 7 2026-09-18 -138300 SMILE CCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138300 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(43)34(48)64-18-17-37-25(44)15-16-38-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)42-22-41-26-30(36)39-21-40-31(26)42/h21-24,27-29,33,43,45-46H,4-20H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,27-,28-,29+,33-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138300 InChIKey FTHAAWMGKVTJIF-UCXPIXOESA-I Marvin 26.1 7 2026-09-18 -138301 SMILE CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -138301 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,10,17-18H,1-2,8-9,11-14H2,3-6H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -138301 InChIKey KRSHQVOXPYIJQR-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 -138302 SMILE C\C(C=C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-18 -138302 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -138302 InChIKey VJVMMXUPZGOBSN-DIUMXTPXSA-N Marvin 26.1 7 2026-09-18 -138303 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138303 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138303 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-18 -138305 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 -138305 InChI InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138305 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-18 -138306 SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 -138307 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 -138307 InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138307 InChIKey KABSNIWLJXCBGG-OQSIWNGOSA-N Marvin 26.1 7 2026-09-18 -138310 SMILE C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -138310 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -138310 InChIKey LKJRXYMJDDAXEN-UUMJGGROSA-K Marvin 26.1 7 2026-09-18 -138311 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -138311 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -138311 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-18 -138313 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -138313 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -138313 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-18 -138314 SMILE OSCC=C C3H6OS 0 Marvin 26.1 7 2026-09-18 -138314 InChI InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2 C3H6OS 0 Marvin 26.1 7 2026-09-18 -138314 InChIKey WLHNIAVMSNXYHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138315 SMILE C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O)[N+](C)(C)C C17H33N4O3 2 Marvin 26.1 7 2026-09-18 -138316 SMILE CN(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O4 1 Marvin 26.1 7 2026-09-18 -138317 SMILE C[N+](C)(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H33N4O4 2 Marvin 26.1 7 2026-09-18 -138318 SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3 2 Marvin 26.1 7 2026-09-18 -138321 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -138322 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O4 -1 Marvin 26.1 7 2026-09-18 -138322 InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t16-,17-,18+,19-,20+/m0/s1 C21H33O4 -1 Marvin 26.1 7 2026-09-18 -138322 InChIKey VQUUFWNZZIMDBR-SXNJQZKASA-M Marvin 26.1 7 2026-09-18 -138323 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-18 -138323 InChI InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/p-1/b4-2-,12-11+/t15?,16-,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-18 -138323 InChIKey RWKLFZNKJPQWRW-RBHGNWNXSA-M Marvin 26.1 7 2026-09-18 -138324 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-18 -138324 InChI InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/p-1/b5-3-,12-11+/t15-,16?,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-18 -138324 InChIKey GQTKTVLOOUFFTJ-QLKVQSEBSA-M Marvin 26.1 7 2026-09-18 -138328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -138328 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -138328 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-18 -138329 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -138329 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -138329 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -138330 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([S-])=O)C([O-])=O C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 -138330 InChI InChI=1S/C12H14NO10PS/c14-8-7(4-22-24(19,20)21)23-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,25)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO10PS -3 Marvin 26.1 7 2026-09-18 -138330 InChIKey ALIWKEBIEDUSIU-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 -138334 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C17H22N8O8P 1 Marvin 26.1 7 2026-09-18 -138340 SMILE O[C@@H]([*])[C@@H]([*])C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 -138341 SMILE [O-]C(=O)[C@H]([*])C([*])=O C3HO3 -1 Marvin 26.1 7 2026-09-18 -138358 SMILE [O-]C(=O)CCCS C4H7O2S -1 Marvin 26.1 7 2026-09-18 -138358 InChI InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-18 -138358 InChIKey DTRIDVOOPAQEEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -138359 SMILE [O-]C(=O)CCCSSCCCC([O-])=O C8H12O4S2 -2 Marvin 26.1 7 2026-09-18 -138359 InChI 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InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/p-1/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H37O2 -1 Marvin 26.1 7 2026-09-18 -138600 InChIKey FUIUCBAOBOEADA-ZPZIOZIESA-M Marvin 26.1 7 2026-09-18 -138603 SMILE [O-]P([O-])(=O)OCC1=C(C(=O)C[*])C(=O)OC1 C7H6O7P -2 Marvin 26.1 7 2026-09-18 -138604 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 -138604 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 -138604 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -138605 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 -138605 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 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2026-09-18 -138610 SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -138611 SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -138619 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -138619 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -138619 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 -13862 SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 -13862 InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 -13862 InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -138620 SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -138621 SMILE [O-]P([O-])(=O)OC[C@@H]1COC(=O)[C@H]1C(=O)C[*] C7H8O7P -2 Marvin 26.1 7 2026-09-18 -138622 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -138623 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -138626 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)C1C\C=C/CCO)C([O-])=O C18H27NO5 -2 Marvin 26.1 7 2026-09-18 -138626 InChI InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14?,17-/m0/s1 C18H27NO5 -2 Marvin 26.1 7 2026-09-18 -138626 InChIKey TXHIPUZLOILIIU-MJYWSMEFSA-L Marvin 26.1 7 2026-09-18 -138627 SMILE CC\C=C/CC1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -138627 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -138627 InChIKey IBZYPBGPOGJMBF-LVJZJYDISA-L Marvin 26.1 7 2026-09-18 -138628 SMILE CCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138628 InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138628 InChIKey AIYBLGFBHQLGMH-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 -138630 SMILE CCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138630 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-6-15(35)26(40)56-10-9-29-17(36)7-8-30-24(39)21(38)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,35,37-38H,4-12H2,1-3H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138630 InChIKey FWPHMBHGUDAPRV-XGGCCDIMSA-I Marvin 26.1 7 2026-09-18 -138631 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-18 -138631 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-18 -138631 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138632 SMILE CCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138632 InChI InChI=1S/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t20?,21-,24?,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138632 InChIKey AJXYXFQWXBHSBR-GISZRNOTSA-I Marvin 26.1 7 2026-09-18 -138633 SMILE CCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138633 InChI InChI=1S/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,19-,22?,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138633 InChIKey VKJHFPCCYROAEH-KMIJOLQASA-I Marvin 26.1 7 2026-09-18 -138634 SMILE CCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -138634 InChI InChI=1S/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -138634 InChIKey KWEZYLNBQQYXLW-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 -138635 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-18 -138635 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-18 -138635 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -138636 SMILE CCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138636 InChI InChI=1S/C34H60N7O18P3S/c1-5-6-7-8-9-10-11-12-21(2)25(43)33(47)63-16-15-36-23(42)13-14-37-31(46)28(45)34(3,4)18-56-62(53,54)59-61(51,52)55-17-22-27(58-60(48,49)50)26(44)32(57-22)41-20-40-24-29(35)38-19-39-30(24)41/h19-22,25-28,32,43-45H,5-18H2,1-4H3,(H,36,42)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/t21?,22-,25?,26-,27-,28+,32-/m1/s1 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138636 InChIKey QVMHSWYPRSCCHY-ZVRLPPNOSA-I Marvin 26.1 7 2026-09-18 -138637 SMILE CCCCCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -138637 InChI InChI=1S/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t22?,23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -138637 InChIKey IHISIHLMYMTWKU-UZDIFWIKSA-I Marvin 26.1 7 2026-09-18 -138651 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -138654 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138654 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138654 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-18 -138656 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-18 -138656 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -138656 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-18 -138658 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[*])O[*] C21H36O4 0 Marvin 26.1 7 2026-09-18 -138661 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C58H107NO11P -3 Marvin 26.1 7 2026-09-18 -138661 InChI InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/p-3/b28-26-/t53-,54+/m1/s1 C58H107NO11P -3 Marvin 26.1 7 2026-09-18 -138661 InChIKey DMBATYOPPCIICJ-YWPJBLNKSA-K Marvin 26.1 7 2026-09-18 -138662 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O C40H75NO10P -3 Marvin 26.1 7 2026-09-18 -138662 InChI InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(44)49-33-36(42)34-50-52(47,48)51-35-37(40(45)46)41-38(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3,(H,41,43)(H,45,46)(H,47,48)/p-3/t36-,37+/m1/s1 C40H75NO10P -3 Marvin 26.1 7 2026-09-18 -138662 InChIKey ADVRBBXWUTVFNX-AARKOHAPSA-K Marvin 26.1 7 2026-09-18 -138663 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H108NO8P -2 Marvin 26.1 7 2026-09-18 -138663 InChI InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/p-2/b28-26-,51-47-/t55-/m1/s1 C57H108NO8P -2 Marvin 26.1 7 2026-09-18 -138663 InChIKey UQKONGBTZFNBQX-SFVTZJANSA-L Marvin 26.1 7 2026-09-18 -138664 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-18 -138664 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-18 -138664 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-18 -138676 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 -138676 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18-,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 -138676 InChIKey WIYYXLSPNGTKOH-IIFYKUDISA-N Marvin 26.1 7 2026-09-18 -138691 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 -138691 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20-,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 -138691 InChIKey WIYYXLSPNGTKOH-ZAEWJIFQSA-N Marvin 26.1 7 2026-09-18 -1387 SMILE OCC(O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-18 -1387 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 C8H10O4 0 Marvin 26.1 7 2026-09-18 -1387 InChIKey MTVWFVDWRVYDOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138704 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 -138704 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26- C34H56O2 0 Marvin 26.1 7 2026-09-18 -138704 InChIKey WIYYXLSPNGTKOH-IRPZNPCQSA-N Marvin 26.1 7 2026-09-18 -138718 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-18 -138718 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-18 -138718 InChIKey WIYYXLSPNGTKOH-OGBLRLSYSA-N Marvin 26.1 7 2026-09-18 -138721 SMILE CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC C28H56O2 0 Marvin 26.1 7 2026-09-18 -138721 InChI InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 C28H56O2 0 Marvin 26.1 7 2026-09-18 -138721 InChIKey DZKXJUASMGQEMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -138722 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 -138722 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28- C36H60O2 0 Marvin 26.1 7 2026-09-18 -138722 InChIKey VYGQUTWHTHXGQB-ILAPVCSWSA-N Marvin 26.1 7 2026-09-18 -138723 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H69O8P -2 Marvin 26.1 7 2026-09-18 -138723 InChI InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1 C43H69O8P -2 Marvin 26.1 7 2026-09-18 -138723 InChIKey VHSGASDFETVZBV-PYQLHGAXSA-L Marvin 26.1 7 2026-09-18 -138724 SMILE CCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H42O2 0 Marvin 26.1 7 2026-09-18 -138724 InChI InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+ C27H42O2 0 Marvin 26.1 7 2026-09-18 -138724 InChIKey QLFIHDFIMGLXEA-XOEOKOMISA-N Marvin 26.1 7 2026-09-18 -138726 SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])cc([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 -138730 SMILE COc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H3O3 0 Marvin 26.1 7 2026-09-18 -138731 SMILE COc1c([*])c(O)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H4O4 0 Marvin 26.1 7 2026-09-18 -138732 SMILE COc1c([*])c(OC)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C17H6O4 0 Marvin 26.1 7 2026-09-18 -138733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -138733 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -138733 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-18 -138734 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(CO[*])O[*] C21H40O3 0 Marvin 26.1 7 2026-09-18 -138735 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H106O5 0 Marvin 26.1 7 2026-09-18 -138735 InChI InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27- C57H106O5 0 Marvin 26.1 7 2026-09-18 -138735 InChIKey CWVUILNZCWRGFS-IUPFWZBJSA-N Marvin 26.1 7 2026-09-18 -138803 SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O7P 0 Marvin 26.1 7 2026-09-18 -138808 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -138808 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -138808 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 -138809 SMILE O[C@H](CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 -138809 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 -138809 InChIKey QWHDXIUUXWGQME-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -138842 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138842 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138842 InChIKey MHVCMYOMCROIEL-PQUKDGTCSA-I Marvin 26.1 7 2026-09-18 -138843 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138843 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -138843 InChIKey URZYEVFFDFMJGU-FNIFKXOHSA-I Marvin 26.1 7 2026-09-18 -138881 SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -138881 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -138881 InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 -138897 SMILE [*]c1cc([*])c(c([*])c1)C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 -138919 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -138919 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -138919 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-18 -138936 SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2 1 Marvin 26.1 7 2026-09-18 -138942 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O C20H30O2 0 Marvin 26.1 7 2026-09-18 -138942 InChI InChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -138942 InChIKey MUVSVZOWXAYLSD-YWZLYKJASA-N Marvin 26.1 7 2026-09-18 -138943 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2c(O)c1O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -138943 InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -138943 InChIKey QRYRORQUOLYVBU-VBKZILBWSA-M Marvin 26.1 7 2026-09-18 -138944 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-18 -138944 InChI InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -138944 InChIKey PRYXPGFZVGZNBL-ADLFWFRXSA-N Marvin 26.1 7 2026-09-18 -138945 SMILE CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138945 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138945 InChIKey VLRYIIPJIVGFIV-QQSFYHFXSA-N Marvin 26.1 7 2026-09-18 -138946 SMILE CC1(C)CC[C@@]2([C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 -138946 InChI InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 -138946 InChIKey YKOPWPOFWMYZJZ-FMMUPTMQSA-M Marvin 26.1 7 2026-09-18 -138948 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 -138948 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 -138948 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -138950 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -138950 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -138950 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -138951 SMILE Oc1c([*])cc([*])c(c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O3 0 Marvin 26.1 7 2026-09-18 -138955 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138955 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21+,22+,23-,24-,27+,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -138955 InChIKey JYNBNJRQZZSLPN-NYVWVNPOSA-N Marvin 26.1 7 2026-09-18 -138961 SMILE CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H28O2 0 Marvin 26.1 7 2026-09-18 -138961 InChI InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -138961 InChIKey IPEHJNRNYPOFII-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -138962 SMILE CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O C20H28O3 0 Marvin 26.1 7 2026-09-18 -138962 InChI InChI=1S/C20H28O3/c1-11(2)12-9-13-14(21)10-15-19(3,4)7-6-8-20(15,5)16(13)18(23)17(12)22/h9,11,15,22-23H,6-8,10H2,1-5H3/t15-,20-/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -138962 InChIKey GDLRDIDXYBIPFY-YWZLYKJASA-N Marvin 26.1 7 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C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -139032 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11-,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -139032 InChIKey OINNEUNVOZHBOX-XBQSVVNOSA-K Marvin 26.1 7 2026-09-18 -139048 SMILE OC[C@H](NC([*])=O)[C@H](O)C[*] C5H9NO3 0 Marvin 26.1 7 2026-09-18 -139051 SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)[*] C5H9NO4 0 Marvin 26.1 7 2026-09-18 -139052 SMILE O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO11P -1 Marvin 26.1 7 2026-09-18 -139053 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO12P -1 Marvin 26.1 7 2026-09-18 -139065 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 -139071 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -139072 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -139072 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -139072 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -139073 SMILE [NH3+][C@@H](CCC([O-])=NP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -139073 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -139073 InChIKey SXNYIVOHZKYIJV-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -139075 SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C1=O C10H14N3O6P 0 Marvin 26.1 7 2026-09-18 -139090 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2 -2 Marvin 26.1 7 2026-09-18 -139095 SMILE OC1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C5H8O6P -1 Marvin 26.1 7 2026-09-18 -139096 SMILE C[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H14N5O5P 0 Marvin 26.1 7 2026-09-18 -139104 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCC)CC([O-])=O C20H37O5 -1 Marvin 26.1 7 2026-09-18 -139104 InChI InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1/t17-,18-/m1/s1 C20H37O5 -1 Marvin 26.1 7 2026-09-18 -139104 InChIKey ZFPAFAWFRTWCSK-QZTJIDSGSA-M Marvin 26.1 7 2026-09-18 -139114 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\[*] C19H27 0 Marvin 26.1 7 2026-09-18 -139115 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C C19H27 0 Marvin 26.1 7 2026-09-18 -139120 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C19H27 0 Marvin 26.1 7 2026-09-18 -139126 SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 -139127 SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2S 0 Marvin 26.1 7 2026-09-18 -139129 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C19H23 0 Marvin 26.1 7 2026-09-18 -139130 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C19H23 0 Marvin 26.1 7 2026-09-18 -139140 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC\C=C/CCCCCCCC C42H78NO8 -1 Marvin 26.1 7 2026-09-18 -139140 InChI InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 C42H78NO8 -1 Marvin 26.1 7 2026-09-18 -139140 InChIKey MVGFIPNJBNBHNC-HVFXMTMESA-M Marvin 26.1 7 2026-09-18 -139147 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -139147 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -139147 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-18 -139148 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -139148 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -139148 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-18 -139150 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139150 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-35-39(43)37-51-53(47,48)52-38-40(44)36-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139150 InChIKey GNCZTBXGLUHKAP-JOZUOZHYSA-M Marvin 26.1 7 2026-09-18 -139151 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 -139151 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 -139151 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-18 -139152 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 -139152 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 -139152 InChIKey FQQQKGAFQIIGLQ-RXWKEIDKSA-M Marvin 26.1 7 2026-09-18 -139156 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139156 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139156 InChIKey ZCXRIDHJRROVJY-JOZUOZHYSA-M Marvin 26.1 7 2026-09-18 -139157 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 -139157 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 -139157 InChIKey UJUVFUFXJONDDC-RXWKEIDKSA-M Marvin 26.1 7 2026-09-18 -139161 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -139161 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -139161 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -139162 SMILE COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1 C19H22O8 0 Marvin 26.1 7 2026-09-18 -139162 InChI InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 C19H22O8 0 Marvin 26.1 7 2026-09-18 -139162 InChIKey BIWKXNFEOZXNLX-BBHIFXBUSA-N Marvin 26.1 7 2026-09-18 -139164 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 -139164 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 -139164 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -139171 SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C(O)[*])C([O-])=O C10H16N2O6 0 Marvin 26.1 7 2026-09-18 -139181 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H35O8 -1 Marvin 26.1 7 2026-09-18 -139181 InChI InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 C26H35O8 -1 Marvin 26.1 7 2026-09-18 -139181 InChIKey MTGFYEHKPMOVNE-NEFMKCFNSA-M Marvin 26.1 7 2026-09-18 -139182 SMILE C\C(\C=C\C1=C(C)C(CCC1(C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)=C/C=C/C(/C)=C/C([O-])=O C26H34O9 -2 Marvin 26.1 7 2026-09-18 -139182 InChI InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/p-2/b8-6+,10-9+,14-7+,15-13+/t18?,20-,21-,22+,23-,25+/m0/s1 C26H34O9 -2 Marvin 26.1 7 2026-09-18 -139182 InChIKey LVCMXFSJTNPFHH-YUJSZCEWSA-L Marvin 26.1 7 2026-09-18 -139183 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/p-1/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-18 -139185 InChIKey SIKFAVWPHMSCBL-QKLNHPSXSA-M Marvin 26.1 7 2026-09-18 -139218 SMILE [O-][N+](=O)C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 -139228 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139228 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m1/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 -139228 InChIKey ZCXRIDHJRROVJY-VGHPCWFHSA-M Marvin 26.1 7 2026-09-18 -139230 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H](O)CO 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InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -140372 InChIKey HHQOOERQSFJGEP-ZSIQDKGESA-A Marvin 26.1 7 2026-09-18 -140374 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -140374 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -140374 InChIKey UPHPWXPNZIOZJL-PTQMNWPWSA-A Marvin 26.1 7 2026-09-18 -140377 SMILE 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Marvin 26.1 7 2026-09-18 -140440 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -140440 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -140440 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-18 -140441 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -140441 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -140441 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-18 -140442 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-18 -140442 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -140442 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-18 -140444 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 -140445 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 -140446 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 -140451 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C/[*])OC([*])=O C9H12NO8P -1 Marvin 26.1 7 2026-09-18 -140452 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O7P -2 Marvin 26.1 7 2026-09-18 -140452 InChI InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38H,3-17,19,21-32,34,36-37H2,1-2H3,(H2,41,42,43)/p-2/b20-18-,35-33-/t38-/m1/s1 C39H73O7P -2 Marvin 26.1 7 2026-09-18 -140452 InChIKey ZJGMUQGWZOJOAO-VDWFBKDDSA-L Marvin 26.1 7 2026-09-18 -140454 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PS 0 Marvin 26.1 7 2026-09-18 -140455 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PS 0 Marvin 26.1 7 2026-09-18 -140456 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PS 0 Marvin 26.1 7 2026-09-18 -140466 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 -140466 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 -140466 InChIKey PGOYMURMZNDHNS-MYPRUECHSA-M Marvin 26.1 7 2026-09-18 -140467 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 -140467 InChI InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 -140467 InChIKey QMHCWDVPABYZMC-MYPRUECHSA-M Marvin 26.1 7 2026-09-18 -140468 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O5 -2 Marvin 26.1 7 2026-09-18 -140468 InChI InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 C30H44O5 -2 Marvin 26.1 7 2026-09-18 -140468 InChIKey PAIBKVQNJKUVCE-JUENUIDLSA-L Marvin 26.1 7 2026-09-18 -140471 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC)OC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC C57H104O9 0 Marvin 26.1 7 2026-09-18 -140471 InChI InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1 C57H104O9 0 Marvin 26.1 7 2026-09-18 -140471 InChIKey ZEMPKEQAKRGZGQ-VBJOUPRGSA-N Marvin 26.1 7 2026-09-18 -140494 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C20H33NO19P -1 Marvin 26.1 7 2026-09-18 -140495 SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C26H40NO25P -2 Marvin 26.1 7 2026-09-18 -140497 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 -140497 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 -140497 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-18 -140498 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 -140498 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 -140498 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-18 -140509 SMILE [NH3+][C@H](Cc1c[nH]c2cc(Cl)ccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -140509 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -140509 InChIKey FICLVQOYKYBXFN-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -140525 SMILE CCCCCC[C@H](O)C\C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C[C@@H](O)CCCCCC C39H72O7 0 Marvin 26.1 7 2026-09-18 -140525 InChI InChI=1S/C39H72O7/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-38(43)45-34-37(33-40)46-39(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18-/t35-,36-,37-/m0/s1 C39H72O7 0 Marvin 26.1 7 2026-09-18 -140525 InChIKey IZAGFRITZBFHFI-TUAYVKMKSA-N Marvin 26.1 7 2026-09-18 -140526 SMILE CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC C15H28O5 0 Marvin 26.1 7 2026-09-18 -140526 InChI 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InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -141467 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -141468 SMILE CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-18 -141468 InChI InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-18 -141468 InChIKey JNHSMKPVSPHKIJ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -141483 SMILE OC1(CCC([O-])=N1)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -141483 InChI InChI=1S/C5H7NO4/c7-3-1-2-5(10,6-3)4(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -141483 InChIKey XWXRVFUXLXYGHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -141486 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 -141499 InChIKey ZRJHLGYVUCPZNH-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 -141553 SMILE OC(NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N4O3 2 Marvin 26.1 7 2026-09-18 -141554 SMILE OC([NH2+]CCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N2O3 2 Marvin 26.1 7 2026-09-18 -141555 SMILE OC(SC[C@H]([NH2+][*])C([*])=O)C=O C5H8NO3S 1 Marvin 26.1 7 2026-09-18 -141569 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c2n1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-18 -141569 InChI InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/p-4/t6-,7+,8+,11?/m0/s1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-18 -141569 InChIKey FKQDKVFTNVVOIH-STAMCERTSA-J Marvin 26.1 7 2026-09-18 -141570 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -141570 InChI InChI=1S/C13H20N5O16P3/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(32-12)2-31-36(27,28)34-37(29,30)33-35(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H2,15,16,17,23)/p-4/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -141570 InChIKey FWHMENQXRRHGQH-OOPGLKBPSA-J Marvin 26.1 7 2026-09-18 -141571 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-18 -141571 InChI InChI=1S/C12H17N5O16P3/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(31-11)2-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H5-,14,15,16,22,23,24,25,26,27,28,29)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-18 -141571 InChIKey DKUGCQQLALSZGT-VXSOYKKHSA-K Marvin 26.1 7 2026-09-18 -141572 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)C([O-])=N1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -141572 InChI InChI=1S/C12H17N5O15P3/c18-2-7(20)14-12-15-10-9(11(21)16-12)13-4-17(10)8-1-5(19)6(30-8)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-8,19-20H,1,3H2,(H5-,14,15,16,21,22,23,24,25,26,27,28)/q-1/p-3/t5-,6+,7?,8+/m0/s1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -141572 InChIKey NWGVZNOHRODXIB-CZLDRYSHSA-K Marvin 26.1 7 2026-09-18 -141573 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-18 -141573 InChI InChI=1S/C13H19N5O13P2/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(30-12)2-29-33(27,28)31-32(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H2,24,25,26)(H2,15,16,17,23)/p-3/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-18 -141573 InChIKey DBIZLPJAHXOSTG-OOPGLKBPSA-K Marvin 26.1 7 2026-09-18 -141574 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -141574 InChI InChI=1S/C12H16N5O13P2/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(29-11)2-28-32(26,27)30-31(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H4-,14,15,16,22,23,24,25,26,27)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -141574 InChIKey SWCGRQUJRVLCRO-VXSOYKKHSA-K Marvin 26.1 7 2026-09-18 -141575 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-18 -141575 InChI InChI=1S/C13H18N5O10P/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(28-12)2-27-29(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H2,24,25,26)(H2,15,16,17,23)/p-2/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-18 -141575 InChIKey RHIXZSUZFPBGGL-OOPGLKBPSA-L Marvin 26.1 7 2026-09-18 -141576 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-18 -141576 InChI InChI=1S/C12H15N5O10P/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(27-11)2-26-28(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H3-,14,15,16,22,23,24,25)/q-1/p-2/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-18 -141576 InChIKey TXEZMHCSNXLHPX-VXSOYKKHSA-L Marvin 26.1 7 2026-09-18 -141578 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1 C13H15N5O8P -1 Marvin 26.1 7 2026-09-18 -141579 SMILE OC(NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1)C=O C12H13N5O8P -1 Marvin 26.1 7 2026-09-18 -141580 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C13H15N5O9P -1 Marvin 26.1 7 2026-09-18 -141581 SMILE OC(NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1)C=O C12H13N5O9P -1 Marvin 26.1 7 2026-09-18 -141582 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 -141582 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 -141582 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -141583 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 -141583 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 -141583 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-18 -141584 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 -141584 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 -141584 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -141602 SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9 -2 Marvin 26.1 7 2026-09-18 -141603 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9 -2 Marvin 26.1 7 2026-09-18 -141604 SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10 -3 Marvin 26.1 7 2026-09-18 -141606 SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10 -3 Marvin 26.1 7 2026-09-18 -141607 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C6H8N3O3 1 Marvin 26.1 7 2026-09-18 -141608 SMILE CC(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C8H9N3O4 0 Marvin 26.1 7 2026-09-18 -141609 SMILE Cc1ccc(C(=O)C[C@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -141609 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -141609 InChIKey BHPWCYYINLFUDE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -141610 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -141610 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -141610 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -141611 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -141611 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -141611 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -141612 SMILE [NH3+]C[C@H](O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-18 -141612 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m1/s1 C2H8NO4P 0 Marvin 26.1 7 2026-09-18 -141612 InChIKey RTTXIBKRJFIBBG-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -141613 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -141613 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -141613 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-18 -141614 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -141614 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -141614 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-18 -141633 SMILE COc1ccc2C[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 -141633 InChI InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 -141633 InChIKey FJOUYKHTSXWRMH-UEDXYCIISA-O Marvin 26.1 7 2026-09-18 -141639 SMILE COc1ccc2[C@H](O)[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO6 1 Marvin 26.1 7 2026-09-18 -141639 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 C21H24NO6 1 Marvin 26.1 7 2026-09-18 -141639 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 -141640 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)Cc2c1OC)cc1OCOc1c4O C23H26NO7 1 Marvin 26.1 7 2026-09-18 -141640 InChI InChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1 C23H26NO7 1 Marvin 26.1 7 2026-09-18 -141640 InChIKey UNFCTLFLKCGAOK-LOMQJKJHSA-O Marvin 26.1 7 2026-09-18 -141642 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)C(O)c2c1OC)cc1OCOc1c4O C23H26NO8 1 Marvin 26.1 7 2026-09-18 -141642 InChI InChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-18 -141642 InChIKey ZMVJJIWEZXWPAJ-DIOGXUQJSA-O Marvin 26.1 7 2026-09-18 -141643 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(O)c23)c(C=O)c1OC C23H26NO8 1 Marvin 26.1 7 2026-09-18 -141643 InChI InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/p+1/t19-,22+/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-18 -141643 InChIKey XKBBRFAPWMBHPG-KNQAVFIVSA-O Marvin 26.1 7 2026-09-18 -141645 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(OC)c23)c(C=O)c1OC C24H28NO8 1 Marvin 26.1 7 2026-09-18 -141645 InChI InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3/p+1/t20-,22+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 -141645 InChIKey JUUOWVIBIPDOSQ-IRLDBZIGSA-O Marvin 26.1 7 2026-09-18 -141667 SMILE COc1ccc2[C@H](OC(O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(OC)c12 C22H26NO7 1 Marvin 26.1 7 2026-09-18 -141667 InChI InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/p+1/t17-,18+,22?/m1/s1 C22H26NO7 1 Marvin 26.1 7 2026-09-18 -141667 InChIKey TZNFGVJRQISOHK-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 -141668 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C=O C9H12NO2 1 Marvin 26.1 7 2026-09-18 -141668 InChI InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1 C9H12NO2 1 Marvin 26.1 7 2026-09-18 -141668 InChIKey DXGAIOIQACHYRK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -141669 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -141669 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -141669 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-18 -141700 SMILE COc1cccc(O)c1O C7H8O3 0 Marvin 26.1 7 2026-09-18 -141700 InChI InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 -141700 InChIKey LPYUENQFPVNPHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -141701 SMILE CCOc1ccccc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 -141701 InChI InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -141701 InChIKey MOEFFSWKSMRFRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -141702 SMILE COc1ccccc1C C8H10O 0 Marvin 26.1 7 2026-09-18 -141702 InChI InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -141702 InChIKey DTFKRVXLBCAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -141763 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-18 -141763 InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-18 -141763 InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-18 -141772 SMILE CCCCCCCCCCC(O)C([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -141772 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -141772 InChIKey YDZIJQXINJLRLL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -141780 SMILE CCCCCCCCCC(O)C(O)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-18 -141780 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1 C12H23O4 -1 Marvin 26.1 7 2026-09-18 -141780 InChIKey JJIJQULYODNGKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -141790 SMILE CC(O)(C(CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -141790 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -141790 InChIKey HHKPKXCSHMJWCF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -141808 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -141808 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -141808 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-18 -141820 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H](O)C3=C)C1)C1CO1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -141820 InChI InChI=1S/C20H32O2/c1-13-15(21)5-6-16-19(13,3)8-7-14-11-18(2,17-12-22-17)9-10-20(14,16)4/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17?,18+,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -141820 InChIKey JPGKQPWEFBWKDM-XVMBTQODSA-N Marvin 26.1 7 2026-09-18 -141821 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C1CO1 C20H32O 0 Marvin 26.1 7 2026-09-18 -141821 InChI InChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -141821 InChIKey MDUIQYUVECBDRX-LBNFNQNDSA-N Marvin 26.1 7 2026-09-18 -141822 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -141822 InChI InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16-,17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -141822 InChIKey GHYZJFFJSPZRIU-OUUBHVDSSA-N Marvin 26.1 7 2026-09-18 -141842 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -141842 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,30+,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -141842 InChIKey UPMYJLDHPCCTMK-RBZMJFMESA-M Marvin 26.1 7 2026-09-18 -141843 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -141847 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H18N5O14P2 -3 Marvin 26.1 7 2026-09-18 -141850 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(CO)=CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 -141850 InChI InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3/t13-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -141850 InChIKey TWLSWZMXZCBDMX-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -141851 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(C=O)=CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 -141851 InChI InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -141851 InChIKey FITVEUXUZLYLPG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -141852 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(=CC1)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -141852 InChI InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -141852 InChIKey IQKSHFZTCNUYOT-LLVKDONJSA-M Marvin 26.1 7 2026-09-18 -141855 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C10H15O19P4 -4 Marvin 26.1 7 2026-09-18 -141856 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)[C@H]1O[*] C10H14O13P2 -3 Marvin 26.1 7 2026-09-18 -141988 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2CO C10H16O3 0 Marvin 26.1 7 2026-09-18 -141988 InChI InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -141988 InChIKey HNINLNSOSQUTPL-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 -141989 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -141989 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 -141989 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 -141992 SMILE OC1(Oc2c([*])c([*])c([*])c([*])c2C(=O)C1[*])c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 0 Marvin 26.1 7 2026-09-18 -141994 SMILE Oc1ccc(cc1)[C@]1(O)CC(=O)c2c(O)cc(O)cc2O1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -141994 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -141994 InChIKey NFENYLPEYDNIMO-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -141995 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -141995 InChI InChI=1S/C15H12O7/c16-8-4-11(19)14-12(20)6-15(21,22-13(14)5-8)7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2/t15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -141995 InChIKey WBHCYFXEVWJBEE-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -141996 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -141996 InChI InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2/t15-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -141996 InChIKey KRSTWHCNVMDXQW-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -142019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H56O8P -1 Marvin 26.1 7 2026-09-18 -142020 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H54O8P -1 Marvin 26.1 7 2026-09-18 -142021 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H52O8P -1 Marvin 26.1 7 2026-09-18 -142022 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H50O8P -1 Marvin 26.1 7 2026-09-18 -142039 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H54N3O11PS 0 Marvin 26.1 7 2026-09-18 -142043 SMILE C[C@@H]1C[C@@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -142043 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -142043 InChIKey GFNWRKNVTHDNPV-GBOPCIDUSA-N Marvin 26.1 7 2026-09-18 -142045 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -142045 InChI InChI=1S/C18H30O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h6-7,12-17,19-20H,2-5,8-11H2,1H3,(H,21,22)/p-1/t12-,13+,14+,15+,16-,17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -142045 InChIKey SCRFTRABHSKSMO-MDOLAMBHSA-M Marvin 26.1 7 2026-09-18 -142046 SMILE C[C@H]1[C@H](O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O5 -1 Marvin 26.1 7 2026-09-18 -142046 InChI InChI=1S/C18H30O5/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23)/p-1/t11-,13-,14-,15+,16+,17-/m1/s1 C18H29O5 -1 Marvin 26.1 7 2026-09-18 -142046 InChIKey XURYLQWHJLNCFX-RLVGIJBXSA-M Marvin 26.1 7 2026-09-18 -142047 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H27O4 -1 Marvin 26.1 7 2026-09-18 -142047 InChI InChI=1S/C18H28O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h4,6-7,12,14-17,19-20H,2-3,5,8-11H2,1H3,(H,21,22)/p-1/t12-,14+,15+,16-,17-/m0/s1 C18H27O4 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/p-1/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H35O6 -1 Marvin 26.1 7 2026-09-18 -142050 InChIKey BOZILQFLQYBIIY-INTXDZFKSA-M Marvin 26.1 7 2026-09-18 -142060 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-18 -142060 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-18 -142060 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-18 -142061 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 -142061 InChI 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C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -142093 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -142093 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-18 -142094 SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -142094 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -142094 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-18 -142095 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-18 -142095 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-18 -142095 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -142106 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1CCC(O)=NC1=O C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 -142106 InChI InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C9H13N2O9P -2 Marvin 26.1 7 2026-09-18 -142106 InChIKey NBWDKGJHOHJBRJ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -142126 SMILE COc1cc(\C=C\C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H22O9 0 Marvin 26.1 7 2026-09-18 -142126 InChI InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H22O9 0 Marvin 26.1 7 2026-09-18 -142126 InChIKey OYTCTPHTVUEGCL-GCPOEHJPSA-N Marvin 26.1 7 2026-09-18 -142138 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-18 -142138 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-18 -142138 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -142139 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-18 -142139 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-18 -142139 InChIKey YWKCWNQLRJKTBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -142198 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H11N4O6P -1 Marvin 26.1 7 2026-09-18 -142209 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C([*])=C([*])C([*])=[NH+]C1=[*] C9H9N2O6P -1 Marvin 26.1 7 2026-09-18 -142217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C66H105O10P -2 Marvin 26.1 7 2026-09-18 -142217 InChI InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1 C66H105O10P -2 Marvin 26.1 7 2026-09-18 -142217 InChIKey KNRKMSRCMYRVRK-MXOBNJFFSA-L Marvin 26.1 7 2026-09-18 -142226 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -142226 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H30O 0 Marvin 26.1 7 2026-09-18 -142226 InChIKey HRIZQYUEJYDJLD-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 -142233 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 -142234 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -142235 SMILE [*]N[C@@H](CS[Se]C[C@H]([NH2+][*])C([*])=O)C([*])=O C6H9N2O2SSe 1 Marvin 26.1 7 2026-09-18 -142236 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PS 0 Marvin 26.1 7 2026-09-18 -142237 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PS 0 Marvin 26.1 7 2026-09-18 -142238 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 -142245 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-18 -142245 InChI 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C60H97O4P -2 Marvin 26.1 7 2026-09-18 -142345 InChI InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O4P -2 Marvin 26.1 7 2026-09-18 -142345 InChIKey SESCGLQZDCBQBB-VAWIHWGVSA-L Marvin 26.1 7 2026-09-18 -142355 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O4 1 Marvin 26.1 7 2026-09-18 -142361 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O3 1 Marvin 26.1 7 2026-09-18 -142389 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -142389 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28?,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -142389 InChIKey KBVPPTKWCRMUEW-MKBARTHHSA-I Marvin 26.1 7 2026-09-18 -142390 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c(O)cc1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -142390 InChI 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CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H61N3O34P3 -3 Marvin 26.1 7 2026-09-18 -142403 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C36H63N3O34P3 -3 Marvin 26.1 7 2026-09-18 -142404 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C40H69N3O38P3 -3 Marvin 26.1 7 2026-09-18 -142405 SMILE 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InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 -142410 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 -142448 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 -142449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@H]1O C15H19N6O12P2 -2 Marvin 26.1 7 2026-09-18 -142450 SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H17N6O12P2 -2 Marvin 26.1 7 2026-09-18 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Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@@H]3OP([O-])(=O)O[C@H]23)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -142458 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -142458 InChIKey ZKDCIJKZCQKMKS-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 -142460 SMILE OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -142460 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -142460 InChIKey HIWPGCMGAMJNRG-CQUJWQHSSA-N Marvin 26.1 7 2026-09-18 -142463 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 -142463 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 -142463 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-18 -142464 SMILE C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -142464 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -142464 InChIKey RSVUVHWOGWOXAY-BQULMBIYSA-M Marvin 26.1 7 2026-09-18 -142466 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 -142466 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 -142466 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-18 -142470 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 -142470 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -142470 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-18 -142472 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PS 0 Marvin 26.1 7 2026-09-18 -142473 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PS 0 Marvin 26.1 7 2026-09-18 -142474 SMILE C[C@@H](C[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H84N7O16P3S -3 Marvin 26.1 7 2026-09-18 -142475 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H48N7O17P3S -3 Marvin 26.1 7 2026-09-18 -142476 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC([*])=O C23H36O13 0 Marvin 26.1 7 2026-09-18 -142477 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H21O12 0 Marvin 26.1 7 2026-09-18 -142478 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C30H55O15S -1 Marvin 26.1 7 2026-09-18 -142478 InChI InChI=1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/p-1/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 C30H55O15S -1 Marvin 26.1 7 2026-09-18 -142478 InChIKey FJSYDIDIVMGPGY-VEFFTAHGSA-M Marvin 26.1 7 2026-09-18 -142479 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -142479 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -142479 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142482 SMILE Oc1cc([*])c([*])c([*])c1C(=O)C([*])C(=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 -142483 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c([*])c([*])c1[*] C21H13O8 0 Marvin 26.1 7 2026-09-18 -142484 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-18 -142484 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-18 -142484 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-18 -142487 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H62O9 0 Marvin 26.1 7 2026-09-18 -142487 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 -142487 InChIKey RAQNTCRNSXYLAH-RFCGZQMISA-N Marvin 26.1 7 2026-09-18 -142488 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-18 -142488 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-18 -142488 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-18 -142490 SMILE 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2026-09-18 -142535 InChI InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16+,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -142535 InChIKey PFIUINHQUIEFCH-XJTZBENFSA-N Marvin 26.1 7 2026-09-18 -142536 SMILE C[C@H]1CCC[C@@]2(C)CC[C@H](C[C@]12O)C(C)(C)O C15H28O2 0 Marvin 26.1 7 2026-09-18 -142536 InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 C15H28O2 0 Marvin 26.1 7 2026-09-18 -142536 InChIKey DUMZYTYPNQNWMU-NEBZKDRISA-N Marvin 26.1 7 2026-09-18 -142537 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -142537 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -142537 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 -142538 SMILE 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InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-2 C12H21NO3 -2 Marvin 26.1 7 2026-09-18 -142680 InChIKey WRRYZYASRAUROW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -142681 SMILE CCCCCCCC(O)=NCC([O-])=O C10H18NO3 -1 Marvin 26.1 7 2026-09-18 -142681 InChI InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1 C10H18NO3 -1 Marvin 26.1 7 2026-09-18 -142681 InChIKey SAVLIIGUQOSOEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142682 SMILE CCCCCCCC(O)=N C8H17NO 0 Marvin 26.1 7 2026-09-18 -142682 InChI InChI=1S/C8H17NO/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H2,9,10) C8H17NO 0 Marvin 26.1 7 2026-09-18 -142682 InChIKey LTHCSWBWNVGEFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -142684 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(O)=N C18H31NO 0 Marvin 26.1 7 2026-09-18 -142684 InChI InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H2,19,20)/b4-3-,7-6-,10-9- C18H31NO 0 Marvin 26.1 7 2026-09-18 -142684 InChIKey NHUOWASJBBPFMB-PDBXOOCHSA-N Marvin 26.1 7 2026-09-18 -142685 SMILE OC[C@@H](O)[C@@H](O)CC(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 -142685 InChI InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -142685 InChIKey OXFWZSUJNURRMW-NTSWFWBYSA-N Marvin 26.1 7 2026-09-18 -142686 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -142686 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -142686 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 -142687 SMILE O[C@H](NC([*])=O)C([O-])=O C3H3NO4 -1 Marvin 26.1 7 2026-09-18 -142690 SMILE [O-]C(=O)C\C(=C\C(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 -142690 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 -142690 InChIKey POTZSFVTPSBXLW-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 -142691 SMILE CCCCCCCC([O-])=N[C@@H](O)C([O-])=O C10H17NO4 -2 Marvin 26.1 7 2026-09-18 -142691 InChI InChI=1S/C10H19NO4/c1-2-3-4-5-6-7-8(12)11-9(13)10(14)15/h9,13H,2-7H2,1H3,(H,11,12)(H,14,15)/p-2/t9-/m0/s1 C10H17NO4 -2 Marvin 26.1 7 2026-09-18 -142691 InChIKey HBGXZSWRZZHJKJ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -142692 SMILE CCCCCCCCCC([O-])=N[C@@H](O)C([O-])=O C12H21NO4 -2 Marvin 26.1 7 2026-09-18 -142692 InChI InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-9-10(14)13-11(15)12(16)17/h11,15H,2-9H2,1H3,(H,13,14)(H,16,17)/p-2/t11-/m0/s1 C12H21NO4 -2 Marvin 26.1 7 2026-09-18 -142692 InChIKey TXYMGWWVRQYAHW-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -142693 SMILE CCCCCCCCCCCC([O-])=N[C@@H](O)C([O-])=O C14H25NO4 -2 Marvin 26.1 7 2026-09-18 -142693 InChI InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-11-12(16)15-13(17)14(18)19/h13,17H,2-11H2,1H3,(H,15,16)(H,18,19)/p-2/t13-/m0/s1 C14H25NO4 -2 Marvin 26.1 7 2026-09-18 -142693 InChIKey JHNQOAIDMUHKEW-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 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InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(23)20(24)25/h3-4,6-7,9-10,19,23H,2,5,8,11-17H2,1H3,(H,21,22)(H,24,25)/p-2/b4-3-,7-6-,10-9-/t19-/m0/s1 C20H31NO4 -2 Marvin 26.1 7 2026-09-18 -142697 InChIKey VULBXMJTZIZSRA-MULKPHPQSA-L Marvin 26.1 7 2026-09-18 -142706 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 -142706 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t7-/m0/s1 C7H5O8 -3 Marvin 26.1 7 2026-09-18 -142706 InChIKey RQMCNDRMPZBEOD-ZETCQYMHSA-K Marvin 26.1 7 2026-09-18 -142708 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -142708 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -142708 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 -142709 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 -142709 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 -142709 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-18 -14272 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 -14272 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 -14272 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -142723 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -142723 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -142723 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -142725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -142725 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -142725 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-18 -142726 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=CC(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H45NO13 -2 Marvin 26.1 7 2026-09-18 -142726 InChI InChI=1S/C37H47NO13/c1-16-11-10-12-17(2)35(46)38-37(47)15-23(40)25-26(34(37)45)30(43)21(6)32-27(25)33(44)36(8,51-32)49-14-13-24(48-9)18(3)31(50-22(7)39)20(5)29(42)19(4)28(16)41/h10-16,18-20,24,28-29,31,40-43,47H,1-9H3,(H,38,46)/p-2/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-,37?/m0/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-18 -142726 InChIKey HUFKGEYPPQXDFN-PYQVGWJQSA-L Marvin 26.1 7 2026-09-18 -142727 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=CC(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -142727 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,40,42-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -142727 InChIKey ULAMBQNXARXVJX-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -142728 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -142728 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,41-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -142728 InChIKey IGTXWELEYCMXQP-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -142729 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=C(\C=N\N4CCN(C)CC4)C(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C43H56N4O13 -2 Marvin 26.1 7 2026-09-18 -142729 InChI InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(55)45-43(56)28(20-44-47-17-15-46(9)16-18-47)36(52)30-31(40(43)54)35(51)26(6)38-32(30)39(53)42(8,60-38)58-19-14-29(57-10)23(3)37(59-27(7)48)25(5)34(50)24(4)33(21)49/h11-14,19-21,23-25,29,33-34,37,49-52,56H,15-18H2,1-10H3,(H,45,55)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,33-,34+,37+,42-,43?/m0/s1 C43H56N4O13 -2 Marvin 26.1 7 2026-09-18 -142729 InChIKey PHOQLYOMQAOQFO-AFAHLZONSA-L Marvin 26.1 7 2026-09-18 -142730 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=C(\C=N\N3CC[NH+](C)CC3)C(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 -142730 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-52H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 -142730 InChIKey CNVYFCQADLMUJV-OKVYCZLSSA-M Marvin 26.1 7 2026-09-18 -142731 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C(\C=N\N3CC[NH+](C)CC3)=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 -142731 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-18 -142731 InChIKey ABIUUBSHMGGSQA-OKVYCZLSSA-M Marvin 26.1 7 2026-09-18 -142742 SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOS 2 Marvin 26.1 7 2026-09-18 -142747 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO9P 0 Marvin 26.1 7 2026-09-18 -142747 InChI InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h27,31H,5-26H2,1-4H3/t27-/m1/s1 C29H58NO9P 0 Marvin 26.1 7 2026-09-18 -142747 InChIKey SDMRQBYTTVCDFR-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 -142748 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCO C31H62NO9P 0 Marvin 26.1 7 2026-09-18 -142748 InChI InChI=1S/C31H62NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h29,33H,5-28H2,1-4H3/t29-/m1/s1 C31H62NO9P 0 Marvin 26.1 7 2026-09-18 -142748 InChIKey GOMSHNWPVLAKPE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-18 -142749 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCO C33H66NO9P 0 Marvin 26.1 7 2026-09-18 -142749 InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h31,35H,5-30H2,1-4H3/t31-/m1/s1 C33H66NO9P 0 Marvin 26.1 7 2026-09-18 -142749 InChIKey RELSMTOEBYVLCG-WJOKGBTCSA-N Marvin 26.1 7 2026-09-18 -142750 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCC=O C26H50NO9P 0 Marvin 26.1 7 2026-09-18 -142750 InChI InChI=1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h20,24H,2-19,21-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H50NO9P 0 Marvin 26.1 7 2026-09-18 -142750 InChIKey NMWPZVLQFDIILH-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 -142751 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCO C26H52NO9P 0 Marvin 26.1 7 2026-09-18 -142751 InChI InChI=1S/C26H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h24,28H,2-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H52NO9P 0 Marvin 26.1 7 2026-09-18 -142751 InChIKey DXBJYKYBXAGDOJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 -142752 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 -142752 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 -142752 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 -142753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H24N10O11P -1 Marvin 26.1 7 2026-09-18 -142753 InChI InChI=1S/C20H24N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H5-,21,22,23,24,27,28,35,36,37)/q-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H24N10O11P -1 Marvin 26.1 7 2026-09-18 -142753 InChIKey KALAFMSWBHRZTL-INFSMZHSSA-N Marvin 26.1 7 2026-09-18 -142754 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -142754 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -142754 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-18 -142758 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCC=O C27H50O11P -1 Marvin 26.1 7 2026-09-18 -142758 InChI InChI=1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H50O11P -1 Marvin 26.1 7 2026-09-18 -142758 InChIKey QLZLSMOBIJWBNU-LOSJGSFVSA-M Marvin 26.1 7 2026-09-18 -142759 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCO C27H52O11P -1 Marvin 26.1 7 2026-09-18 -142759 InChI InChI=1S/C27H53O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h24-25,28-30H,2-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H52O11P -1 Marvin 26.1 7 2026-09-18 -142759 InChIKey NYOYKYOADIOTAC-LOSJGSFVSA-M Marvin 26.1 7 2026-09-18 -142760 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCC=O C24H43O9P -2 Marvin 26.1 7 2026-09-18 -142760 InChI InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H43O9P -2 Marvin 26.1 7 2026-09-18 -142760 InChIKey VBHDGFSMWJQFFD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 -142761 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCO C24H45O9P -2 Marvin 26.1 7 2026-09-18 -142761 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h22,25H,2-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H45O9P -2 Marvin 26.1 7 2026-09-18 -142761 InChIKey QZAHTFSGMLGKKU-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 -142762 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO8P 0 Marvin 26.1 7 2026-09-18 -142762 InChI InChI=1S/C29H56NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,23-24,28H,5-19,21-22,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H56NO8P 0 Marvin 26.1 7 2026-09-18 -142762 InChIKey VPXCTMNAAMJRNF-HVHHJAFASA-N Marvin 26.1 7 2026-09-18 -142763 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -142763 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,24,28,31H,5-19,21-23,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -142763 InChIKey PADJCGGHQBZCRM-HVHHJAFASA-N Marvin 26.1 7 2026-09-18 -142764 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -142764 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h23,28H,5-22,24-27H2,1-4H3/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -142764 InChIKey RRRUICADYFPTGA-MUUNZHRXSA-N Marvin 26.1 7 2026-09-18 -142765 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H60NO8P 0 Marvin 26.1 7 2026-09-18 -142765 InChI InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h28,31H,5-27H2,1-4H3/t28-/m1/s1 C29H60NO8P 0 Marvin 26.1 7 2026-09-18 -142765 InChIKey VHBPWHRLMCOWQC-MUUNZHRXSA-N Marvin 26.1 7 2026-09-18 -142768 SMILE O[C@H](NC(=O)C([*])[NH2+][*])C([O-])=O C4H6N2O4 0 Marvin 26.1 7 2026-09-18 -142769 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-18 -142769 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 -142769 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 -142770 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -142770 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -142770 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-18 -142771 SMILE CC[C@@]12CCC[NH+]3CC[C@@]4([C@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -142771 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -142771 InChIKey GIGFIWJRTMBSRP-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -142775 SMILE Cc1cc2NC3(OO)C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-18 -142775 InChI InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/p-2/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1 C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-18 -142775 InChIKey GPSQSNUPRVYZDD-XDHWKVHASA-L Marvin 26.1 7 2026-09-18 -142776 SMILE COP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C6H10O7P -1 Marvin 26.1 7 2026-09-18 -142777 SMILE COP(=O)(OC)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C7H13O7P 0 Marvin 26.1 7 2026-09-18 -142778 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])CC(O)(CC([O-])=NCCC[NH2+]CCCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 -142778 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-15-3-1-11-35-13-5-17-37-29(45)21-34(51,33(49)50)22-30(46)38-18-6-14-36-12-2-4-16-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 -142778 InChIKey SESZZOOISCLDTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142779 SMILE [Fe+3].OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-18 -142779 InChI InChI=1S/C34H50N6O11.Fe/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24;/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50);/q;+3/p-1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-18 -142779 InChIKey WZIFRTSZUWORLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142788 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)cc(O)c1c23 C14H9O6 -1 Marvin 26.1 7 2026-09-18 -142788 InChI InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,15-18,20H,1H3/p-1 C14H9O6 -1 Marvin 26.1 7 2026-09-18 -142788 InChIKey WKCIPEFSZITGMF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142789 SMILE COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*])n1cnc2c1N=C(N)NC2=O C16H21N5O20P4 -4 Marvin 26.1 7 2026-09-18 -142795 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 -142795 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 -142795 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 -142796 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 -142796 InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 -142796 InChIKey NJQONZSFUKNYOY-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 -142797 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O9P -3 Marvin 26.1 7 2026-09-18 -142797 InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H12N2O9P -3 Marvin 26.1 7 2026-09-18 -142797 InChIKey IGWHDMPTQKSDTL-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 -142798 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 -142798 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 -142798 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-18 -142800 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PS 0 Marvin 26.1 7 2026-09-18 -142802 SMILE CC1(O)CC(=O)c2c(O1)cc([O-])c1c(O)cc(O)cc21 C14H11O6 -1 Marvin 26.1 7 2026-09-18 -142802 InChI InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 -142802 InChIKey XHAKGHGCOBKEEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142805 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2cc([*])c([*])c([*])c2[*])[C@@H]1O C24H13O12 -2 Marvin 26.1 7 2026-09-18 -142830 SMILE CC[C@]12CCC[NH+]3CC[C@]4([C@@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -142830 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m1/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -142830 InChIKey GIGFIWJRTMBSRP-NJDAHSKKSA-O Marvin 26.1 7 2026-09-18 -142837 SMILE CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -142837 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -142837 InChIKey VACHUYIREGFMSP-IAGOWNOFSA-M Marvin 26.1 7 2026-09-18 -142840 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 -142840 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-18 -142840 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-18 -142843 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-18 -142843 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-18 -142843 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-18 -142848 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 -142848 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -142848 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 -142849 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-18 -142849 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 -142849 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 -142850 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 -142850 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -142850 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-18 -142855 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PS 1 Marvin 26.1 7 2026-09-18 -142857 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PS 1 Marvin 26.1 7 2026-09-18 -142861 SMILE CC(CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COS([O-])(=O)=O C56H81O6S -1 Marvin 26.1 7 2026-09-18 -142861 InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-18 -142861 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-18 -142863 SMILE [O-]C(=O)c1ccc(cc1)[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-18 -142863 InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-18 -142863 InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142864 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 -142864 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 -142864 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142865 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 -142865 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 -142865 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -142866 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -142866 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -142866 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 -142868 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-18 -142868 InChI InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -142868 InChIKey VGLBFRZJJZBAST-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-18 -142869 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-18 -142869 InChI InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -142869 InChIKey GEFJKNBTBQBFOH-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 -142870 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-18 -142870 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-18 -142870 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-18 -142871 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 -142871 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 -142871 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -142872 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-18 -142872 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-18 -142872 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-18 -142876 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 -142876 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 -142876 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-18 -142877 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 -142877 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 -142877 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 -142886 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O14P -1 Marvin 26.1 7 2026-09-18 -142886 InChI InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- C12H22O14P -1 Marvin 26.1 7 2026-09-18 -142886 InChIKey FIIUDBCIQWHEHT-VOEMVRBLSA-M Marvin 26.1 7 2026-09-18 -142887 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 -142887 InChI InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/p-1/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20+,21-,22+,23-,24-/m1/s1 C24H42O24P -1 Marvin 26.1 7 2026-09-18 -142887 InChIKey PMUCECFZOHGHSS-PHIWOPILSA-M Marvin 26.1 7 2026-09-18 -142888 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-18 -142888 InChI InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/p-1/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m1/s1 C18H32O19P -1 Marvin 26.1 7 2026-09-18 -142888 InChIKey RQXSBVMUGIVOOA-SROYCTHLSA-M Marvin 26.1 7 2026-09-18 -142915 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-18 -142915 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-18 -142915 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-18 -142916 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 -142916 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 -142916 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-18 -142917 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-18 -142917 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 -142917 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 -142918 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-18 -142918 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-18 -142918 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 -142919 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-18 -142919 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -142919 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-18 -142920 SMILE CCCCCC(O)\C=C\C([O-])=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 -142920 InChI InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/p-1/b7-6+ C9H15O3 -1 Marvin 26.1 7 2026-09-18 -142920 InChIKey RLNIWODKAMVILO-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 -142928 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 -142928 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -142928 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 -142929 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-18 -142929 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -142929 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 -142930 SMILE CC(C)=CCCC(C)=CC([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 -142930 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1 C10H15O2 -1 Marvin 26.1 7 2026-09-18 -142930 InChIKey ZHYZQXUYZJNEHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -142939 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 -142939 InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 -142939 InChIKey FFZGWHDHUIRNPY-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 -142940 SMILE CCCCCCCCCCCCCCCC(=O)OCC(CO[*])O[*] C19H36O4 0 Marvin 26.1 7 2026-09-18 -142956 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -142956 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -142956 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 -142957 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -142957 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -142957 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 -142958 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 -142958 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 -142958 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-18 -142959 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 -142959 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 -142959 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-18 -142960 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 -142960 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 -142960 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-18 -142967 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -142967 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -142967 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -142969 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 -142969 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9-/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 -142969 InChIKey RACKNMPLNJKJHK-IGJIYHIXSA-K Marvin 26.1 7 2026-09-18 -142970 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -142970 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t8-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -142970 InChIKey KQWWDTIPDRWKGZ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 -142971 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 -142971 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11-/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 -142971 InChIKey GKMWYFDLBOVUPV-KGFZYKRKSA-L Marvin 26.1 7 2026-09-18 -142972 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -142972 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11-/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -142972 InChIKey FFFKYGCGRTUBJH-KSBSHMNSSA-K Marvin 26.1 7 2026-09-18 -142973 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 -142973 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16-,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 -142973 InChIKey VJSIXUQLTJCRCS-FQVABMKWSA-G Marvin 26.1 7 2026-09-18 -142974 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O8 -1 Marvin 26.1 7 2026-09-18 -142974 InChI InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1 C26H43O8 -1 Marvin 26.1 7 2026-09-18 -142974 InChIKey KKMHFUKZHJOMJL-WZLBZGCNSA-M Marvin 26.1 7 2026-09-18 -142975 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O8 -1 Marvin 26.1 7 2026-09-18 -142975 InChI InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/p-1/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1 C25H41O8 -1 Marvin 26.1 7 2026-09-18 -142975 InChIKey RJHPSMAZNAJFHT-YUDKCSBMSA-M Marvin 26.1 7 2026-09-18 -142976 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-18 -142976 InChI InChI=1S/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/p-5/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1 C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-18 -142976 InChIKey GTZVPCXLFKVDJU-BPAGBPQKSA-I Marvin 26.1 7 2026-09-18 -142977 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-18 -142977 InChI InChI=1S/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/p-5/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1 C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-18 -142977 InChIKey RTZDOFHFRVAJGR-IYGJNVRZSA-I Marvin 26.1 7 2026-09-18 -142979 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H52N5O8P 0 Marvin 26.1 7 2026-09-18 -142979 InChI InChI=1S/C30H52N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)43-44(39,40)41-20-23-26(37)27(38)30(42-23)35-22-34-25-28(31)32-21-33-29(25)35/h21-23,26-27,30,37-38H,2-20H2,1H3,(H,39,40)(H2,31,32,33)/t23-,26-,27-,30-/m1/s1 C30H52N5O8P 0 Marvin 26.1 7 2026-09-18 -142979 InChIKey IBBLAKBUPKFSJS-WFCSWSGSSA-N Marvin 26.1 7 2026-09-18 -142980 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H56N5O8P 0 Marvin 26.1 7 2026-09-18 -142980 InChI InChI=1S/C32H56N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(38)45-46(41,42)43-22-25-28(39)29(40)32(44-25)37-24-36-27-30(33)34-23-35-31(27)37/h23-25,28-29,32,39-40H,2-22H2,1H3,(H,41,42)(H2,33,34,35)/t25-,28-,29-,32-/m1/s1 C32H56N5O8P 0 Marvin 26.1 7 2026-09-18 -142980 InChIKey GSAWLIAMNVVWQN-FANUBLADSA-N Marvin 26.1 7 2026-09-18 -142984 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H48N5O8P 0 Marvin 26.1 7 2026-09-18 -142984 InChI InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1 C28H48N5O8P 0 Marvin 26.1 7 2026-09-18 -142984 InChIKey SWOLRYFPKWBFHG-VGSCBBJJSA-N Marvin 26.1 7 2026-09-18 -142990 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 -142990 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -142990 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-18 -143006 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -143006 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -143006 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -143007 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -143007 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -143007 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -143008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -143008 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -143008 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-18 -143009 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -143009 InChI InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-5/b8-7+/t21-,25-,26-,27+,31-/m1/s1 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -143009 InChIKey LQFMEOXXQRDBPP-BTOWARJYSA-I Marvin 26.1 7 2026-09-18 -143010 SMILE [Fe+3].OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10FeNO6 2 Marvin 26.1 7 2026-09-18 -143010 InChI InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-1/t6-;/m0./s1 C10H10FeNO6 2 Marvin 26.1 7 2026-09-18 -143010 InChIKey GRWHJFDPSIMTMT-RGMNGODLSA-M Marvin 26.1 7 2026-09-18 -143011 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 -143011 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 -143011 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-18 -143012 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 -143012 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12-;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 -143012 InChIKey BAYYDYBPOKJHII-FXMYHANSSA-L Marvin 26.1 7 2026-09-18 -143013 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 -143013 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InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -143093 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -143094 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC(O)CCCCCCCC C40H77NO11P -1 Marvin 26.1 7 2026-09-18 -143094 InChI InChI=1S/C40H78NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-38(43)49-32-36(33-50-53(47,48)51-34-37(41)40(45)46)52-39(44)31-27-23-19-18-21-25-29-35(42)28-24-20-10-8-6-4-2/h35-37,42H,3-34,41H2,1-2H3,(H,45,46)(H,47,48)/p-1/t35?,36-,37+/m1/s1 C40H77NO11P -1 Marvin 26.1 7 2026-09-18 -143094 InChIKey IFRPSJGYJYXETK-FUYIYIERSA-M Marvin 26.1 7 2026-09-18 -143098 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c2NC(=[NH2+])N=C3[O-])[C@@H](OP([O-])([O-])=O)[C@H]1O C20H24N10O14P2 -2 Marvin 26.1 7 2026-09-18 -143098 InChI InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H24N10O14P2 -2 Marvin 26.1 7 2026-09-18 -143098 InChIKey OVXKSNAROFCXFB-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 -143103 SMILE [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 -143129 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -143132 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C(=O)OP([O-])([O-])=O C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 -143132 InChI 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[NH3+][C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=O C7H9NO6S -2 Marvin 26.1 7 2026-09-18 -143133 InChI InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t3-,4?/m0/s1 C7H9NO6S -2 Marvin 26.1 7 2026-09-18 -143133 InChIKey XPKKFTKCRVIDAG-WUCPZUCCSA-L Marvin 26.1 7 2026-09-18 -143134 SMILE [O-]C(=O)CC(SC[C@H]([NH2+][*])C([*])=O)C([O-])=O C7H8NO5S -1 Marvin 26.1 7 2026-09-18 -143135 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C[NH2+][*] C29H49NO2 1 Marvin 26.1 7 2026-09-18 -143138 SMILE CCCCC\C=C/CC(=O)C(CCCCCCCC([O-])=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C22H35NO6 0 Marvin 26.1 7 2026-09-18 -143139 SMILE CCCCC\C=C/C=C1\O[C@H]1CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -143139 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,13,17H,2-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b10-7-,16-13-/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -143139 InChIKey LVVCDOSOKGYQFY-KKJXIILJSA-M Marvin 26.1 7 2026-09-18 -143140 SMILE SC[C@H](NC(=O)C[NH2+][*])C([*])=O C5H9N2O2S 1 Marvin 26.1 7 2026-09-18 -143141 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C24H38N3O16 -3 Marvin 26.1 7 2026-09-18 -143141 InChI InChI=1S/C24H41N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-24,28-30,34-38H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/p-3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+,24+/m1/s1 C24H38N3O16 -3 Marvin 26.1 7 2026-09-18 -143141 InChIKey WZZVUHWLNMNWLW-MEWKLCDLSA-K Marvin 26.1 7 2026-09-18 -143142 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 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InChI=1S/C32H52N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-28,30-32,37-40,45-49H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/p-4/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,30+,31+,32+/m1/s1 C32H48N4O21 -4 Marvin 26.1 7 2026-09-18 -143143 InChIKey ZWAGRNFKEYEKAL-GIWPWQNKSA-J Marvin 26.1 7 2026-09-18 -143144 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])C(=O)O[C@@H]2CO)O[C@@H]1CO C24H36N3O16 -3 Marvin 26.1 7 2026-09-18 -143144 InChI InChI=1S/C24H39N3O16/c1-7(31)25-13-18(36)20(11(5-29)39-22(13)38)42-24-15(27-9(3)33)19(37)21(12(6-30)41-24)43-23-14(26-8(2)32)17(35)16(34)10(4-28)40-23/h10-21,23-24,28-30,34-37H,4-6H2,1-3H3,(H,25,31)(H,26,32)(H,27,33)/p-3/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,23+,24+/m1/s1 C24H36N3O16 -3 Marvin 26.1 7 2026-09-18 -143144 InChIKey YCSSMHRQBYJXHJ-XUQOLGQRSA-K Marvin 26.1 7 2026-09-18 -143145 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])C(=O)O[C@@H]1CO C16H24N2O11 -2 Marvin 26.1 7 2026-09-18 -143145 InChI InChI=1S/C16H26N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-14,16,19-20,23-25H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1 C16H24N2O11 -2 Marvin 26.1 7 2026-09-18 -143145 InChIKey QEWMGEYMXSBQHP-XYLIUAONSA-L Marvin 26.1 7 2026-09-18 -143147 SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C([*])=O C19H36NO2S 0 Marvin 26.1 7 2026-09-18 -143148 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 -143148 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -143148 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -143149 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@H](O)CO)C([O-])=O C16H25N2O12 -3 Marvin 26.1 7 2026-09-18 -143149 InChI InChI=1S/C16H28N2O12/c1-5(21)17-9(15(27)28)13(26)14(7(23)3-19)30-16-10(18-6(2)22)12(25)11(24)8(4-20)29-16/h7-14,16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)(H,27,28)/p-3/t7-,8-,9-,10-,11-,12-,13-,14-,16+/m1/s1 C16H25N2O12 -3 Marvin 26.1 7 2026-09-18 -143149 InChIKey NKGJBHYZBYNMFS-XYLIUAONSA-K Marvin 26.1 7 2026-09-18 -143150 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])[C@H](O)CO)C([O-])=O C24H37N3O17 -4 Marvin 26.1 7 2026-09-18 -143150 InChI 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SC[C@H]([NH2+][*])C([*])=O C23H36NO2S 1 Marvin 26.1 7 2026-09-18 -143206 SMILE CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C24H47N2O2 1 Marvin 26.1 7 2026-09-18 -143207 SMILE CNC(=[NH2+])N(O)CCC[C@H]([NH3+])C([O-])=O C7H17N4O3 1 Marvin 26.1 7 2026-09-18 -143207 InChI InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-18 -143207 InChIKey DFZYNUZCICQYAK-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -143208 SMILE C[NH+]=C(NO)N(O)CCC[C@H]([NH3+])C([O-])=O C7H17N4O4 1 Marvin 26.1 7 2026-09-18 -143208 InChI InChI=1S/C7H16N4O4/c1-9-7(10-14)11(15)4-2-3-5(8)6(12)13/h5,14-15H,2-4,8H2,1H3,(H,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O4 1 Marvin 26.1 7 2026-09-18 -143208 InChIKey IJGHVDBSMAKBBH-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -143209 SMILE CN(N=O)C(=O)N(O)CCC[C@H]([NH3+])C([O-])=O C7H14N4O5 0 Marvin 26.1 7 2026-09-18 -143209 InChI InChI=1S/C7H14N4O5/c1-10(9-15)7(14)11(16)4-2-3-5(8)6(12)13/h5,16H,2-4,8H2,1H3,(H,12,13)/t5-/m0/s1 C7H14N4O5 0 Marvin 26.1 7 2026-09-18 -143209 InChIKey MWLMDLOPROTZCL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -143210 SMILE C[NH+]=C([O-])N(O)CCC[C@H]([NH3+])C([O-])=O C7H15N3O4 0 Marvin 26.1 7 2026-09-18 -143210 InChI InChI=1S/C7H15N3O4/c1-9-7(13)10(14)4-2-3-5(8)6(11)12/h5,14H,2-4,8H2,1H3,(H,9,13)(H,11,12)/t5-/m0/s1 C7H15N3O4 0 Marvin 26.1 7 2026-09-18 -143210 InChIKey BFAJHARTSOPNFL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -143221 SMILE CCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H35N2O2 1 Marvin 26.1 7 2026-09-18 -143222 SMILE CCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C16H31N2O2 1 Marvin 26.1 7 2026-09-18 -143223 SMILE CCCCCCCCCCCCCCCC(=O)NCC([*])=O C18H34NO2 0 Marvin 26.1 7 2026-09-18 -143224 SMILE CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -143224 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -143224 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-18 -143253 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 -143254 SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 -143256 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -143256 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -143256 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-18 -143257 SMILE COc1cc(CCCO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143257 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143257 InChIKey SBLZVJIHPWRSQQ-HNAYVOBHSA-N Marvin 26.1 7 2026-09-18 -143258 SMILE COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143258 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143258 InChIKey SBLZVJIHPWRSQQ-BEFAXECRSA-N Marvin 26.1 7 2026-09-18 -143259 SMILE COc1cc(C[C@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-18 -143259 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143259 InChIKey NKGIDUKYPKQLIB-NHZBNJEXSA-N Marvin 26.1 7 2026-09-18 -143260 SMILE COc1cc(C[C@@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-18 -143260 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -143260 InChIKey NKGIDUKYPKQLIB-BWPKMQGJSA-N Marvin 26.1 7 2026-09-18 -143262 SMILE COc1cc(C[C@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 -143262 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m1/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -143262 InChIKey QTGXBVBJDIWUBL-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 -143263 SMILE COc1cc(C[C@@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 -143263 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -143263 InChIKey QTGXBVBJDIWUBL-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -143271 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1OC C19H24NO4 1 Marvin 26.1 7 2026-09-18 -143271 InChI InChI=1S/C19H23NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-5,9-11,15,20-21H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -143271 InChIKey YUUVQMNYXHZRSK-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -143272 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C19H32N3O12 1 Marvin 26.1 7 2026-09-18 -143273 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -143273 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -143273 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -143274 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -143274 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -143274 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143275 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCc1c[nH]c2ccccc12)C([O-])=O C17H18N3O4 -3 Marvin 26.1 7 2026-09-18 -143275 InChI InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/p-3/t14-/m0/s1 C17H18N3O4 -3 Marvin 26.1 7 2026-09-18 -143275 InChIKey DGZSVIAYDFRXQW-AWEZNQCLSA-K Marvin 26.1 7 2026-09-18 -143276 SMILE [NH3+]CCC(Cl)C[C@H]([NH3+])C([O-])=O C6H14ClN2O2 1 Marvin 26.1 7 2026-09-18 -143276 InChI InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H14ClN2O2 1 Marvin 26.1 7 2026-09-18 -143276 InChIKey RARMVOFXKPZWMG-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 -143277 SMILE [O-]C(=O)CCCOc1ccc(Cl)cc1Cl C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-18 -143277 InChI InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1 C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-18 -143277 InChIKey YIVXMZJTEQBPQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143278 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCOc1ccc(Cl)cc1Cl)C([O-])=O C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-18 -143278 InChI InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/p-3/t11-/m0/s1 C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-18 -143278 InChIKey KDJOGNVMKQDCJK-NSHDSACASA-K Marvin 26.1 7 2026-09-18 -143279 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C11H19N2O7 1 Marvin 26.1 7 2026-09-18 -143280 SMILE [O-]C(CCCc1c[nH]c2ccccc12)=N[C@@H](CS)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 -143280 InChI InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 -143280 InChIKey LXMVSQPUILWDOQ-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -143285 SMILE [NH3+][C@@H](CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -143285 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1 C5H7NO2 0 Marvin 26.1 7 2026-09-18 -143285 InChIKey DGYHPLMPMRKMPD-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -143286 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#C)C([O-])=O)C([O-])=O C10H12N2O5 -2 Marvin 26.1 7 2026-09-18 -143286 InChI InChI=1S/C10H14N2O5/c1-2-3-7(10(16)17)12-8(13)5-4-6(11)9(14)15/h1,6-7H,3-5,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H12N2O5 -2 Marvin 26.1 7 2026-09-18 -143286 InChIKey ZQMGEQGKFKWRLU-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -143287 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H]([C@H](O)C#C)C([O-])=O)C([O-])=O C10H12N2O6 -2 Marvin 26.1 7 2026-09-18 -143287 InChI InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t5-,6+,8-/m0/s1 C10H12N2O6 -2 Marvin 26.1 7 2026-09-18 -143287 InChIKey KTLVUFLBLWWBNE-BBVRLYRLSA-L Marvin 26.1 7 2026-09-18 -143526 SMILE CCCCC\C=C\C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 -143526 InChI InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/b7-6+ C8H13O2 -1 Marvin 26.1 7 2026-09-18 -143526 InChIKey CWMPPVPFLSZGCY-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 -143530 SMILE CCCCCCCCCCCCCCCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -143530 InChI InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -143530 InChIKey GBZDALHFANHWOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143531 SMILE CCCCCCCCCCCCCCCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -143531 InChI InChI=1S/C40H72N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)39(52)68-23-22-42-30(48)20-21-43-37(51)34(50)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-33(63-65(53,54)55)32(49)38(62-29)47-27-46-31-35(41)44-26-45-36(31)47/h26-29,32-34,38,49-50H,5-25H2,1-4H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -143531 InChIKey BKWDZUVHXBVCDT-WFSMWQGZSA-I Marvin 26.1 7 2026-09-18 -143532 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-18 -143532 InChI InChI=1S/C41H68N7O20P3S/c1-4-5-8-11-25(49)14-15-27-26(28(50)20-29(27)51)12-9-6-7-10-13-32(53)72-19-18-43-31(52)16-17-44-39(56)36(55)41(2,3)22-65-71(62,63)68-70(60,61)64-21-30-35(67-69(57,58)59)34(54)40(66-30)48-24-47-33-37(42)45-23-46-38(33)48/h6,9,14-15,23-30,34-36,40,49-51,54-55H,4-5,7-8,10-13,16-22H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-5/b9-6-,15-14+/t25-,26+,27+,28-,29+,30+,34+,35+,36-,40+/m0/s1 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-18 -143532 InChIKey SQSDFKGORGQPEL-XIAPILJESA-I Marvin 26.1 7 2026-09-18 -143533 SMILE CC(C)CCCC(C)C([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-18 -143533 InChI InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 C9H17O2 -1 Marvin 26.1 7 2026-09-18 -143533 InChIKey MDAPKSVKYITQHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143535 SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2S 1 Marvin 26.1 7 2026-09-18 -143547 SMILE CCCCCCCC(=O)O[C@H](C)[C@H]([NH2+][*])C([*])=O C12H22NO3 1 Marvin 26.1 7 2026-09-18 -143548 SMILE CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C11H20NO3 1 Marvin 26.1 7 2026-09-18 -143549 SMILE CCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C13H24NO3 1 Marvin 26.1 7 2026-09-18 -143550 SMILE C[C@@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -143550 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -143550 InChIKey DYUSFBWNOCHOFP-RRFJBIMHSA-N Marvin 26.1 7 2026-09-18 -143551 SMILE C[C@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -143551 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -143551 InChIKey DYUSFBWNOCHOFP-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -143553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 -143553 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 -143553 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 -143554 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 -143554 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 -143554 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -143555 SMILE CCCC(C)(O)CC([O-])=O C7H13O3 -1 Marvin 26.1 7 2026-09-18 -143555 InChI InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1 C7H13O3 -1 Marvin 26.1 7 2026-09-18 -143555 InChIKey RGRNSTGIHROKJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143556 SMILE CCCC(C)(O)CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H19N2O5 -3 Marvin 26.1 7 2026-09-18 -143556 InChI InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-3/t8-,12?/m0/s1 C12H19N2O5 -3 Marvin 26.1 7 2026-09-18 -143556 InChIKey VICYTSBIRVLSRJ-KBPLZSHQSA-K Marvin 26.1 7 2026-09-18 -143557 SMILE CCC\C(C)=C\C(\O)=N\[C@@H](CCC([O-])=N)C([O-])=O C12H18N2O4 -2 Marvin 26.1 7 2026-09-18 -143557 InChI InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-2/b8-7+/t9-/m0/s1 C12H18N2O4 -2 Marvin 26.1 7 2026-09-18 -143557 InChIKey AUBGCRXOZPJJJG-FLOXNTQESA-L Marvin 26.1 7 2026-09-18 -143558 SMILE CCC\C(C)=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-18 -143558 InChI InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-18 -143558 InChIKey NTWSIWWJPQHFTO-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -143563 SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35O 0 Marvin 26.1 7 2026-09-18 -143566 SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2 0 Marvin 26.1 7 2026-09-18 -143568 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2 0 Marvin 26.1 7 2026-09-18 -143569 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 -143570 SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31O 0 Marvin 26.1 7 2026-09-18 -143572 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -143572 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -143572 InChIKey LEUVIESGHNFBEK-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 -143573 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 -143573 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 -143573 InChIKey GFGANDKVOKQAGH-FSDUGWFMSA-N Marvin 26.1 7 2026-09-18 -143574 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 -143574 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -143574 InChIKey MYWAIWDQTCHPTH-USCJBPCASA-M Marvin 26.1 7 2026-09-18 -143575 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 -143575 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 -143575 InChIKey JHIWIFRQJXLNEU-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 -143576 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5 0 Marvin 26.1 7 2026-09-18 -143593 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 -143594 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C16H27NO13 0 Marvin 26.1 7 2026-09-18 -143595 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 -143611 SMILE C[C@H]1[C@]2(C)[C@H](C)C(=C)[C@H](C)[C@@]1(C)C(C)=C2C C16H26 0 Marvin 26.1 7 2026-09-18 -143611 InChI InChI=1S/C16H26/c1-9-10(2)15(7)12(4)13(5)16(8,11(9)3)14(15)6/h10-11,14H,1H2,2-8H3/t10-,11+,14+,15-,16+ C16H26 0 Marvin 26.1 7 2026-09-18 -143611 InChIKey GXPHTJFKVOCWKQ-SJDUDGTJSA-N Marvin 26.1 7 2026-09-18 -143612 SMILE C[C@@H]1[C@@H](C)[C@](C)(CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)C(C)=C1C C16H27O7P2 -3 Marvin 26.1 7 2026-09-18 -143612 InChI InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/p-3/b11-8+/t12-,14+,16-/m0/s1 C16H27O7P2 -3 Marvin 26.1 7 2026-09-18 -143612 InChIKey ZODJECNQEXUGEC-WBUYXRLSSA-K Marvin 26.1 7 2026-09-18 -143613 SMILE NC1=NC(=O)N(C=C1C[C@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9P -1 Marvin 26.1 7 2026-09-18 -143614 SMILE NC1=NC(=O)N(C=C1C[C@@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9P -1 Marvin 26.1 7 2026-09-18 -143622 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -143624 SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -143624 InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -143624 InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 -143658 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -143658 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -143658 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 -143701 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -143701 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -143701 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-18 -143702 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O10P2Se -2 Marvin 26.1 7 2026-09-18 -143703 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-18 -143703 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-18 -143703 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 -143705 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 -143705 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 -143705 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-18 -143706 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 -143706 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 -143706 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-18 -143707 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -143707 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -143707 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-18 -143722 SMILE CCCCCCCC([O-])=[NH+]c1ccccc1C([O-])=O C15H20NO3 -1 Marvin 26.1 7 2026-09-18 -143722 InChI InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1 C15H20NO3 -1 Marvin 26.1 7 2026-09-18 -143722 InChIKey DIBJPKPIMHBNDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -143771 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45FeN3O25 1 Marvin 26.1 7 2026-09-18 -143771 InChI InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H45FeN3O25 1 Marvin 26.1 7 2026-09-18 -143771 InChIKey GDDKOOSAVSOPQR-GYQOYKAHSA-L Marvin 26.1 7 2026-09-18 -143772 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 -143772 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 -143772 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-18 -143773 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46FeN3O26 0 Marvin 26.1 7 2026-09-18 -143773 InChI InChI=1S/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H46FeN3O26 0 Marvin 26.1 7 2026-09-18 -143773 InChIKey TVPDLHGLFXAKQV-GYQOYKAHSA-K Marvin 26.1 7 2026-09-18 -143774 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 -143774 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 -143774 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-18 -143775 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 -143775 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-18 -143775 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-18 -143776 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-18 -143776 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 C32H38FeN2O21 1 Marvin 26.1 7 2026-09-18 -143776 InChIKey GCFJENJKAKJHRU-YOSWHHHASA-L Marvin 26.1 7 2026-09-18 -143777 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 -143777 InChI InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-1/t7-,9+,11+,12-,13+,14-;/m0./s1 C16H20FeNO11 2 Marvin 26.1 7 2026-09-18 -143777 InChIKey XQDCQPPMOATTGF-CSCLAODDSA-M Marvin 26.1 7 2026-09-18 -143778 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-18 -143778 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-18 -143778 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-18 -143779 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -143779 InChI InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -143779 InChIKey MQWIFDHBNGIVPO-KYOSRNDESA-N Marvin 26.1 7 2026-09-18 -143783 SMILE C\C(=C\NC([O-])=[NH2+])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -143783 InChI InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2- C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -143783 InChIKey XHTOIFCGKIBYRK-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -143788 SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 -143788 InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 -143788 InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-18 -143789 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5S -1 Marvin 26.1 7 2026-09-18 -143791 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(c1)C([O-])=O C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -143791 InChI InChI=1S/C29H40N7O19P3S/c1-29(2,22(39)25(40)32-7-6-18(37)31-8-9-59-28(43)16-5-3-4-15(10-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,20-,21-,22+,26-/m1/s1 C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -143791 InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 -143794 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -143794 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -143794 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -143807 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1N1C=CC([O-])=NC1=O)N1C=CC([O-])=NC1=O C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-18 -143807 InChI InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-18 -143807 InChIKey ADHSUZMEJHOWOL-NCOIDOBVSA-J Marvin 26.1 7 2026-09-18 -143809 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)N1C=CC([O-])=NC1=O C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-18 -143809 InChI InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-12(29)14-8(38-18)4-36-41(31,32)39-13-7(3-35-42(33,34)40-14)37-17(11(13)28)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/p-2/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-18 -143809 InChIKey CYVLWDUVMGUTIY-KPKSGTNCSA-L Marvin 26.1 7 2026-09-18 -143810 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-18 -143810 InChI InChI=1S/C30H35N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H9-,31,32,33,34,35,36,37,41,42,49,50,51,52,53,54,55)/q-1/p-2/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1 C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-18 -143810 InChIKey ARXWQBCYQATMJO-ZQWUJQRXSA-L Marvin 26.1 7 2026-09-18 -143811 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[C@@H]12)N1C=CC([O-])=NC1=O)N1C=CC(=N)N=C1[O-] C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-18 -143811 InChI InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-18 -143811 InChIKey ZYYFMINQGWQYTI-NCOIDOBVSA-J Marvin 26.1 7 2026-09-18 -143812 SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-18 -143812 InChI InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/p-2/t5-,6-/m0/s1 C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-18 -143812 InChIKey KDJVKDYFFTWHBO-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 -143860 SMILE COC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O9P -1 Marvin 26.1 7 2026-09-18 -143864 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCC C31H62N2O6P -1 Marvin 26.1 7 2026-09-18 -143864 InChI InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/p-1/b24-22+/t29-,30+/m0/s1 C31H62N2O6P -1 Marvin 26.1 7 2026-09-18 -143864 InChIKey ZIEWVPJUBVRCAL-DQBIDPIGSA-M Marvin 26.1 7 2026-09-18 -143865 SMILE CCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C29H54NO5P -2 Marvin 26.1 7 2026-09-18 -143865 InChI InChI=1S/C29H56NO5P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28-27(26-34-36(32,33)35-28)30-29(31)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28H,3-21,23,25-26H2,1-2H3,(H,30,31)(H,32,33)/p-2/b24-22+/t27-,28+/m0/s1 C29H54NO5P -2 Marvin 26.1 7 2026-09-18 -143865 InChIKey WCWADZSYRHRKHD-LVDQGNEYSA-L Marvin 26.1 7 2026-09-18 -143866 SMILE CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C16H34NO7P 0 Marvin 26.1 7 2026-09-18 -143866 InChI InChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)22-13-15(18)14-24-25(20,21)23-12-11-17(2,3)4/h15,18H,5-14H2,1-4H3/t15-/m1/s1 C16H34NO7P 0 Marvin 26.1 7 2026-09-18 -143866 InChIKey ZVPMBHRQDPDKEF-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 -143876 SMILE CCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C11H20O6P -1 Marvin 26.1 7 2026-09-18 -143876 InChI InChI=1S/C11H21O6P/c1-2-3-4-5-6-7-11(12)15-8-10-9-16-18(13,14)17-10/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m1/s1 C11H20O6P -1 Marvin 26.1 7 2026-09-18 -143876 InChIKey JNXSWFMVPGGUBM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -143877 SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -143877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -143877 InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -143878 SMILE CC(O)=N[C@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -143878 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -143878 InChIKey CBQJSKKFNMDLON-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -143879 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 -143879 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m0/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 -143879 InChIKey KSMRODHGGIIXDV-YFKPBYRVSA-K Marvin 26.1 7 2026-09-18 -143880 SMILE CC([O-])=N[C@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 -143880 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m1/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-18 -143880 InChIKey KSMRODHGGIIXDV-RXMQYKEDSA-K Marvin 26.1 7 2026-09-18 -143882 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C17H32O6P -1 Marvin 26.1 7 2026-09-18 -143882 InChI InChI=1S/C17H33O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)21-14-16-15-22-24(19,20)23-16/h16H,2-15H2,1H3,(H,19,20)/p-1/t16-/m1/s1 C17H32O6P -1 Marvin 26.1 7 2026-09-18 -143882 InChIKey MSZPBSMTOOJTEX-MRXNPFEDSA-M Marvin 26.1 7 2026-09-18 -143883 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCC C24H44NO5P -2 Marvin 26.1 7 2026-09-18 -143883 InChI InChI=1S/C24H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23-22(21-29-31(27,28)30-23)25-24(26)20-17-6-4-2/h18-19,22-23H,3-17,20-21H2,1-2H3,(H,25,26)(H,27,28)/p-2/b19-18+/t22-,23+/m0/s1 C24H44NO5P -2 Marvin 26.1 7 2026-09-18 -143883 InChIKey LEQIFDXNJJECKQ-QFWQFVLDSA-L Marvin 26.1 7 2026-09-18 -143884 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C30H56NO5P -2 Marvin 26.1 7 2026-09-18 -143884 InChI InChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29-28(27-35-37(33,34)36-29)31-30(32)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29H,3-22,24,26-27H2,1-2H3,(H,31,32)(H,33,34)/p-2/b25-23+/t28-,29+/m0/s1 C30H56NO5P -2 Marvin 26.1 7 2026-09-18 -143884 InChIKey QSUSTOFGUONMHK-VARSQMIESA-L Marvin 26.1 7 2026-09-18 -143890 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-18 -143890 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 -143890 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -143891 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6P 0 Marvin 26.1 7 2026-09-18 -143892 SMILE [O-]P1(=O)OC[C@H](NC([*])=O)[C@@H]([*])O1 C4H5NO5P -1 Marvin 26.1 7 2026-09-18 -143893 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C19H36O6P -1 Marvin 26.1 7 2026-09-18 -143893 InChI InChI=1S/C19H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18/h18H,2-17H2,1H3,(H,21,22)/p-1/t18-/m1/s1 C19H36O6P -1 Marvin 26.1 7 2026-09-18 -143893 InChIKey WLYRJURLXSFXRK-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 -143898 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 -143898 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -143898 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 -143899 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-18 -143899 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -143899 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 -143900 SMILE CC(C)=C[C@@H]1[C@@H](C([O-])=O)C1(C)C C10H15O2 -1 Marvin 26.1 7 2026-09-18 -143900 InChI InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1 C10H15O2 -1 Marvin 26.1 7 2026-09-18 -143900 InChIKey XLOPRKKSAJMMEW-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 -143905 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 -143905 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-18 -143905 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-18 -143908 SMILE CCCCCC\C=C\C([O-])=O C9H15O2 -1 Marvin 26.1 7 2026-09-18 -143908 InChI InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/b8-7+ C9H15O2 -1 Marvin 26.1 7 2026-09-18 -143908 InChIKey ADLXTJMPCFOTOO-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 -143912 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-18 -143912 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-18 -143912 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -143913 SMILE CCCC\C=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-18 -143913 InChI InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-18 -143913 InChIKey YURNCBVQZBJDAJ-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -143914 SMILE C[C@@H](CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 -143914 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 -143914 InChIKey GJWSUKYXUMVMGX-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -143915 SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 -143947 SMILE [O-]P1(=O)OC[C@@H](COC([*])=O)O1 C4H5O6P -1 Marvin 26.1 7 2026-09-18 -143949 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -143949 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -143949 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -143950 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -143950 InChI InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -143950 InChIKey IOIRXYHMXCHGNR-JRAGNYAJSA-I Marvin 26.1 7 2026-09-18 -143951 SMILE CC\C=C/CC1=C(C)[C@@H](O)CC1=O C11H16O2 0 Marvin 26.1 7 2026-09-18 -143951 InChI InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4-/t10-/m0/s1 C11H16O2 0 Marvin 26.1 7 2026-09-18 -143951 InChIKey SVRKACAGHUZSGU-LWTINBJPSA-N Marvin 26.1 7 2026-09-18 -143952 SMILE C\C=C/CC1=C(C)[C@@H](O)CC1=O C10H14O2 0 Marvin 26.1 7 2026-09-18 -143952 InChI InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-/t9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -143952 InChIKey YLKLJBPHNWWPSF-TYRPZCRBSA-N Marvin 26.1 7 2026-09-18 -143953 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -143953 InChI InChI=1S/C32H50N7O19P3S/c1-16(29(44)53-6)11-17-20(32(17,4)5)30(45)62-10-9-34-19(40)7-8-35-27(43)24(42)31(2,3)13-55-61(51,52)58-60(49,50)54-12-18-23(57-59(46,47)48)22(41)28(56-18)39-15-38-21-25(33)36-14-37-26(21)39/h11,14-15,17-18,20,22-24,28,41-42H,7-10,12-13H2,1-6H3,(H,34,40)(H,35,43)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b16-11+/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -143953 InChIKey WNKXMJIVIPXJRK-JBVDTTRUSA-I Marvin 26.1 7 2026-09-18 -143954 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143954 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143954 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-18 -143955 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 -143955 InChI InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 -143955 InChIKey AXEUUXHMKSPQAI-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 -143956 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143956 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143956 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 -143957 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-18 -143957 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-18 -143957 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 -143958 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 -143958 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 -143958 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-18 -143959 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-18 -143959 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-18 -143959 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-18 -143960 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -143960 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -143960 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-18 -143961 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143961 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -143961 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 -143963 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O13P3 -3 Marvin 26.1 7 2026-09-18 -143964 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O14P3 -3 Marvin 26.1 7 2026-09-18 -143965 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-18 -143965 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-18 -143965 InChIKey AKDJDUXNKGWGAZ-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 -143969 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 -143970 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O11P2 -2 Marvin 26.1 7 2026-09-18 -143971 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1 C20H23N10O18P3 -3 Marvin 26.1 7 2026-09-18 -143973 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C20H24N10O17P3 -2 Marvin 26.1 7 2026-09-18 -143974 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H27N10O17P3 -1 Marvin 26.1 7 2026-09-18 -143975 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H26N10O18P3 -2 Marvin 26.1 7 2026-09-18 -143976 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3 -1 Marvin 26.1 7 2026-09-18 -143977 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C22H28N10O18P3 -2 Marvin 26.1 7 2026-09-18 -143978 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O7P -1 Marvin 26.1 7 2026-09-18 -143979 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O8P -2 Marvin 26.1 7 2026-09-18 -144019 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1O[*] C5H7O7P -2 Marvin 26.1 7 2026-09-18 -144021 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H34N10O23P4 -2 Marvin 26.1 7 2026-09-18 -144022 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H33N10O24P4 -3 Marvin 26.1 7 2026-09-18 -144023 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-18 -144023 InChI InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-18 -144023 InChIKey QQOHNVHGNZYSBP-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 -144024 SMILE 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SMILE OCCCCCC\C=C/CCCCCCCC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 -144048 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1- C16H29O3 -1 Marvin 26.1 7 2026-09-18 -144048 InChIKey RPQJFAIEPUKQHK-IWQZZHSRSA-M Marvin 26.1 7 2026-09-18 -144051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@H]1O C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -144055 SMILE COc1cc(ccc1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -144055 InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -144055 InChIKey IZQSVPBOUDKVDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144057 SMILE CC(CCCCCC\C=C/CCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H43O8 -1 Marvin 26.1 7 2026-09-18 -144057 InChI 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InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -144374 InChIKey AUVZFRDLRJQTQF-KXEYLTKFSA-O Marvin 26.1 7 2026-09-18 -144375 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)O)[C@@H]23 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -144375 InChI InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -144375 InChIKey QVNXPWJNUKKMHP-JJGNIUBRSA-O Marvin 26.1 7 2026-09-18 -144376 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)OC(C)=O)[C@@H]23 C23H27N2O5 1 Marvin 26.1 7 2026-09-18 -144376 InChI 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Cc1[nH]c(NCCC[C@H]([NH2+][*])C([*])=O)nc1SC[C@H]([NH2+][*])C([*])=O C12H19N5O2S 2 Marvin 26.1 7 2026-09-18 -144472 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 -144472 InChI InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b19-17-,20-18-/t37-,40+,41+,42-,43-,44-,45+/m1/s1 C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 -144472 InChIKey ISKUBHYPLQMTBH-PZWVBASKSA-K Marvin 26.1 7 2026-09-18 -144481 SMILE C[C@@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-18 -144481 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -144481 InChIKey CUVKIWGKVWHEEO-BVRNBXKUSA-N Marvin 26.1 7 2026-09-18 -144482 SMILE C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 -144482 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -144482 InChIKey ZDKZHVNKFOXMND-XVYDVKMFSA-N Marvin 26.1 7 2026-09-18 -144484 SMILE [NH3+][C@@H](CSSCC(=O)C([O-])=O)C([O-])=O C6H8NO5S2 -1 Marvin 26.1 7 2026-09-18 -144484 InChI InChI=1S/C6H9NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3H,1-2,7H2,(H,9,10)(H,11,12)/p-1/t3-/m0/s1 C6H8NO5S2 -1 Marvin 26.1 7 2026-09-18 -144484 InChIKey BEZUIRBPGNVXFZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -144485 SMILE C[C@H]1CC[C@@H]2[C@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -144485 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -144485 InChIKey OJGPEAXUHQRLNC-DJOKAMFZSA-N Marvin 26.1 7 2026-09-18 -144487 SMILE C[C@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-18 -144487 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -144487 InChIKey CUVKIWGKVWHEEO-YYSBFJSKSA-N Marvin 26.1 7 2026-09-18 -144490 SMILE CC(=O)\C=C\C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -144490 InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4- C7H7O4 -1 Marvin 26.1 7 2026-09-18 -144490 InChIKey HVZGWILTESYJSP-ZPYFUIHZSA-M Marvin 26.1 7 2026-09-18 -144504 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -144504 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -144504 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 -144550 SMILE NC1=Nc2c(c(C[NH2+][C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C23H32N5O14P 0 Marvin 26.1 7 2026-09-18 -144554 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3 -4 Marvin 26.1 7 2026-09-18 -144560 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -144560 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -144560 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-18 -144561 SMILE C\C1=C/C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -144561 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -144561 InChIKey BBXAUSVGMAQCDJ-RCOKYBRUSA-N Marvin 26.1 7 2026-09-18 -144581 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-18 -144581 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-18 -144581 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144582 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-18 -144582 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-18 -144582 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 -144583 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 -144583 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 -144583 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144584 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 -144584 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 -144584 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-18 -144585 SMILE OC[C@@H](O)CC(=O)C=O C5H8O4 0 Marvin 26.1 7 2026-09-18 -144585 InChI InChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -144585 InChIKey QFNWRVAZZYFNCF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -144586 SMILE OCCC(=O)C=O C4H6O3 0 Marvin 26.1 7 2026-09-18 -144586 InChI InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2 C4H6O3 0 Marvin 26.1 7 2026-09-18 -144586 InChIKey CUSSNCHZLYDUPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144587 SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 -144588 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 -144589 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8P 0 Marvin 26.1 7 2026-09-18 -144590 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO)C([O-])=O C11H23N2O6 1 Marvin 26.1 7 2026-09-18 -144590 InChI InChI=1S/C11H22N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7,9-10,13-14,16-17H,1-6,12H2,(H,18,19)/p+1/t7-,9+,10-/m0/s1 C11H23N2O6 1 Marvin 26.1 7 2026-09-18 -144590 InChIKey SMNBVUPHZDTVSW-SFGNSQDASA-O Marvin 26.1 7 2026-09-18 -144611 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO)C([O-])=O C11H22N2O9P -1 Marvin 26.1 7 2026-09-18 -144611 InChI InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(15)10(9(16)6-14)22-23(19,20)21/h7,9-10,13-14,16H,1-6,12H2,(H,17,18)(H2,19,20,21)/p-1/t7-,9+,10-/m0/s1 C11H22N2O9P -1 Marvin 26.1 7 2026-09-18 -144611 InChIKey YTGLSMMTLBLOES-SFGNSQDASA-M Marvin 26.1 7 2026-09-18 -144612 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO C10H24N2O4 2 Marvin 26.1 7 2026-09-18 -144612 InChI InChI=1S/C10H22N2O4/c11-4-2-1-3-5-12-6-8(14)10(16)9(15)7-13/h9-10,12-13,15-16H,1-7,11H2/p+2/t9-,10+/m1/s1 C10H24N2O4 2 Marvin 26.1 7 2026-09-18 -144612 InChIKey BZKXSLSRJJQPEX-ZJUUUORDSA-P Marvin 26.1 7 2026-09-18 -144614 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO C10H23N2O7P 0 Marvin 26.1 7 2026-09-18 -144614 InChI InChI=1S/C10H23N2O7P/c11-4-2-1-3-5-12-6-8(14)10(9(15)7-13)19-20(16,17)18/h9-10,12-13,15H,1-7,11H2,(H2,16,17,18)/t9-,10+/m1/s1 C10H23N2O7P 0 Marvin 26.1 7 2026-09-18 -144614 InChIKey KIZNUUOCZFPQOU-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 -144617 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)CO)C([O-])=O C10H21N2O5 1 Marvin 26.1 7 2026-09-18 -144617 InChI InChI=1S/C10H20N2O5/c11-7(10(16)17)3-1-2-4-12-5-8(14)9(15)6-13/h7,9,12-13,15H,1-6,11H2,(H,16,17)/p+1/t7-,9+/m0/s1 C10H21N2O5 1 Marvin 26.1 7 2026-09-18 -144617 InChIKey BQEYSITZFSTDJF-IONNQARKSA-O Marvin 26.1 7 2026-09-18 -144618 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O)C([O-])=O C10H20N2O8P -1 Marvin 26.1 7 2026-09-18 -144618 InChI InChI=1S/C10H21N2O8P/c11-7(10(15)16)3-1-2-4-12-5-8(14)9(6-13)20-21(17,18)19/h7,9,12-13H,1-6,11H2,(H,15,16)(H2,17,18,19)/p-1/t7-,9+/m0/s1 C10H20N2O8P -1 Marvin 26.1 7 2026-09-18 -144618 InChIKey GTVSYSAUQGSLRO-IONNQARKSA-M Marvin 26.1 7 2026-09-18 -144619 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)CO C9H22N2O3 2 Marvin 26.1 7 2026-09-18 -144619 InChI InChI=1S/C9H20N2O3/c10-4-2-1-3-5-11-6-8(13)9(14)7-12/h9,11-12,14H,1-7,10H2/p+2/t9-/m1/s1 C9H22N2O3 2 Marvin 26.1 7 2026-09-18 -144619 InChIKey KPELHIULMZRUEN-SECBINFHSA-P Marvin 26.1 7 2026-09-18 -144620 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O C9H21N2O6P 0 Marvin 26.1 7 2026-09-18 -144620 InChI InChI=1S/C9H21N2O6P/c10-4-2-1-3-5-11-6-8(13)9(7-12)17-18(14,15)16/h9,11-12H,1-7,10H2,(H2,14,15,16)/t9-/m1/s1 C9H21N2O6P 0 Marvin 26.1 7 2026-09-18 -144620 InChIKey BVHCVVNNNQYJRV-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -144621 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 -144622 SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 -144623 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 -144624 SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 -144643 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 -144643 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 -144643 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144644 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C21H16N2O7 -1 Marvin 26.1 7 2026-09-18 -144645 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@@H]3C([*])([*])c4c([*])cc([*])c(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-] C21H17N2O8 0 Marvin 26.1 7 2026-09-18 -144646 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O10 -1 Marvin 26.1 7 2026-09-18 -144646 InChI InChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25-27,32-34H,1-3H3,(H2,23,30)/p-1/t11-,12+,14-,15-,20-,21-,22+/m1/s1 C22H23N2O10 -1 Marvin 26.1 7 2026-09-18 -144646 InChIKey PMJXYABPGXMLDM-LUVPITIUSA-M Marvin 26.1 7 2026-09-18 -144647 SMILE CN(C)[C@H]1C2C[C@H]3C(=C(O)C2(O)C(O)(C([O-])=N)C1=O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -144647 InChI InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25,27,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1 C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -144647 InChIKey IJKKFSRYRZQEBJ-VSSGKYIQSA-M Marvin 26.1 7 2026-09-18 -144658 SMILE CC([O-])=N[C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=O C9H9NO7S -4 Marvin 26.1 7 2026-09-18 -144658 InChI InChI=1S/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-,6?/m0/s1 C9H9NO7S -4 Marvin 26.1 7 2026-09-18 -144658 InChIKey VWRYIVZHCHQFKJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-18 -144697 SMILE CC[C@H](N=C([O-])CCC(=O)C([O-])=O)C([O-])=NCC([O-])=O C11H12N2O7 -4 Marvin 26.1 7 2026-09-18 -144697 InChI InChI=1S/C11H16N2O7/c1-2-6(10(18)12-5-9(16)17)13-8(15)4-3-7(14)11(19)20/h6H,2-5H2,1H3,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-4/t6-/m0/s1 C11H12N2O7 -4 Marvin 26.1 7 2026-09-18 -144697 InChIKey RRBLCHIJUKCUNR-LURJTMIESA-J Marvin 26.1 7 2026-09-18 -144699 SMILE CC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -144699 InChI InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -144699 InChIKey SVHUWZOIWWJJJM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -144703 SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3 0 Marvin 26.1 7 2026-09-18 -144711 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3 0 Marvin 26.1 7 2026-09-18 -144712 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 -144713 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 -144720 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13P -1 Marvin 26.1 7 2026-09-18 -144744 SMILE Oc1ccc(\C=C\C(=O)c2ccccc2O)cc1O C15H12O4 0 Marvin 26.1 7 2026-09-18 -144744 InChI InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+ C15H12O4 0 Marvin 26.1 7 2026-09-18 -144744 InChIKey PSYVAIWGYVDYHN-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 -144745 SMILE Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O C15H10O4 0 Marvin 26.1 7 2026-09-18 -144745 InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8- C15H10O4 0 Marvin 26.1 7 2026-09-18 -144745 InChIKey HCBULGQMULJTCM-ZSOIEALJSA-N Marvin 26.1 7 2026-09-18 -144773 SMILE OC[C@H]1O[C@@H](Oc2cc3c(OC4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C36H34O17 0 Marvin 26.1 7 2026-09-18 -144774 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -144775 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -144775 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -144775 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144776 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O12 0 Marvin 26.1 7 2026-09-18 -144776 InChI InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t15-,17-,18+,19-,21-/m1/s1 C21H20O12 0 Marvin 26.1 7 2026-09-18 -144776 InChIKey XENHPQQLDPAYIJ-PEVLUNPASA-N Marvin 26.1 7 2026-09-18 -144777 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-18 -144777 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 -144777 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144778 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-18 -144778 InChI InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-18 -144778 InChIKey ABVCUBUIXWJYSE-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 -144779 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-18 -144779 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -144779 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144780 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O11 0 Marvin 26.1 7 2026-09-18 -144780 InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1 C22H22O11 0 Marvin 26.1 7 2026-09-18 -144780 InChIKey ZZWPMFROUHHAKY-OUUKCGNVSA-N Marvin 26.1 7 2026-09-18 -144781 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 -144781 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -144781 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144782 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-18 -144782 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-18 -144782 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-18 -144784 SMILE OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C5H10NO4 0 Marvin 26.1 7 2026-09-18 -144785 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5 0 Marvin 26.1 7 2026-09-18 -144787 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -144787 InChI InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-18 -144787 InChIKey IUXBNSNRPLXHER-OAHXIXLCSA-M Marvin 26.1 7 2026-09-18 -144800 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -144800 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -144800 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -144802 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@H](O)[C@@H]1O C18H33NO14 1 Marvin 26.1 7 2026-09-18 -144803 SMILE C[NH+](C)[C@H]1C2[C@@H]([*])[C@H]3C(=C([O-])C2(O)C(O)(C(N)=O)C1=O)C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C20H17N2O7 0 Marvin 26.1 7 2026-09-18 -144817 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -144817 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -144817 InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 -144823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -144823 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -144823 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-18 -144824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -144824 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -144824 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-18 -144830 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -144830 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -144830 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 -144831 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -144831 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -144831 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-18 -144832 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCCCC([O-])=O C20H35O4 -1 Marvin 26.1 7 2026-09-18 -144832 InChI InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1 C20H35O4 -1 Marvin 26.1 7 2026-09-18 -144832 InChIKey KEXNVBSLXJLOPR-XMSPSUPSSA-M Marvin 26.1 7 2026-09-18 -144842 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -144842 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -144842 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 -144858 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 -144858 InChI InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-18 -144858 InChIKey DCPWYLSPIAHJFU-YKRRISCLSA-M Marvin 26.1 7 2026-09-18 -144859 SMILE CC(C)C[C@H](N=C([O-])[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-18 -144859 InChI InChI=1S/C20H30N3O10P/c1-9(2)6-12(14-7-10-4-3-5-13(24)16(10)20(28)32-14)23-19(27)18(33-34(29,30)31)17(26)11(21)8-15(22)25/h3-5,9,11-12,14,17-18,24,26H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27)(H2,29,30,31)/p-3/t11-,12-,14-,17-,18-/m0/s1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-18 -144859 InChIKey HOJHDNFGPGIISV-YKRRISCLSA-K Marvin 26.1 7 2026-09-18 -144865 SMILE Oc1cc(O)c(Cl)nc1O C5H4ClNO3 0 Marvin 26.1 7 2026-09-18 -144865 InChI InChI=1S/C5H4ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8-9H,(H,7,10) C5H4ClNO3 0 Marvin 26.1 7 2026-09-18 -144865 InChIKey YBXJGUPODIBASS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144866 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-18 -144866 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-18 -144866 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -144867 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-18 -144867 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-18 -144867 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -144868 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 -144868 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 -144868 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144890 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(C([O-])=NC(=O)[N-]3)[N+](=O)c2cc1C C17H18N4O10P -3 Marvin 26.1 7 2026-09-18 -144890 InChI InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,18,19,25,26,27,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H18N4O10P -3 Marvin 26.1 7 2026-09-18 -144890 InChIKey WIJGDOLJAKTKGT-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -144894 SMILE O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O C6H8O5 0 Marvin 26.1 7 2026-09-18 -144894 InChI InChI=1S/C6H8O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-3,5-7,9H,1H2/t2-,3-,5-,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-18 -144894 InChIKey METXFULYFGSWDE-MNEPWGMJSA-N Marvin 26.1 7 2026-09-18 -144896 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 -144896 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 -144896 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -144897 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-18 -144897 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-18 -144897 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -144924 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 -144924 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 -144924 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 -144926 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -144927 SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 -144928 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(N)=[NH2+] C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -144928 InChI InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -144928 InChIKey XKCWNEVAXQCMGP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -144929 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(=[NH2+])NO C7H17N4O3 1 Marvin 26.1 7 2026-09-18 -144929 InChI InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-18 -144929 InChIKey AUQNEMXAWPGGNP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -144936 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-18 -144936 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-18 -144936 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-18 -144939 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 -144939 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 -144939 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-18 -144940 SMILE C[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -144940 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -144940 InChIKey ISYFCRWDMNBLTM-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 -144941 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 -144941 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7+,10+,11+,14+/m0/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 -144941 InChIKey KQRQKNUGLKGTSJ-LTOLZBHSSA-M Marvin 26.1 7 2026-09-18 -144942 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -144942 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -144942 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -144944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 -144944 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 -144944 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-18 -144950 SMILE C[N+](C)(C)CCOP([O-])(=O)OC(CO)CO C8H20NO6P 0 Marvin 26.1 7 2026-09-18 -144950 InChI InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-8(6-10)7-11/h8,10-11H,4-7H2,1-3H3 C8H20NO6P 0 Marvin 26.1 7 2026-09-18 -144950 InChIKey DQBGWLUPOYEQQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -144951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 -144955 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 -144956 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PS 1 Marvin 26.1 7 2026-09-18 -144958 SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -144960 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -144963 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)c(O)c1 C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -144966 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] C20H40N7O9PS 2 Marvin 26.1 7 2026-09-18 -144967 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -144968 SMILE CC(C)(O)C(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H19N2O3 1 Marvin 26.1 7 2026-09-18 -144969 SMILE CC(C)(O)C(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C19H28N5O16P2 -1 Marvin 26.1 7 2026-09-18 -144969 InChI InChI=1S/C19H29N5O16P2/c1-19(2,30)18(29)39-13-11(26)8(38-17(13)28)4-36-42(33,34)40-41(31,32)35-3-7-10(25)12(27)16(37-7)24-6-23-9-14(20)21-5-22-15(9)24/h5-8,10-13,16-17,25-28,30H,3-4H2,1-2H3,(H,31,32)(H,33,34)(H2,20,21,22)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C19H28N5O16P2 -1 Marvin 26.1 7 2026-09-18 -144969 InChIKey TXHWICCBLWPPDD-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -144979 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PS 0 Marvin 26.1 7 2026-09-18 -145009 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H49O13 -1 Marvin 26.1 7 2026-09-18 -145009 InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/p-1/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 C32H49O13 -1 Marvin 26.1 7 2026-09-18 -145009 InChIKey OMHUCGDTACNQEX-OSHKXICASA-M Marvin 26.1 7 2026-09-18 -145010 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H39O8 -1 Marvin 26.1 7 2026-09-18 -145010 InChI 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Marvin 26.1 7 2026-09-18 -145465 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCOP([O-])([O-])=O C20H38NO5P -2 Marvin 26.1 7 2026-09-18 -145465 InChI InChI=1S/C20H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/p-2/b10-9- C20H38NO5P -2 Marvin 26.1 7 2026-09-18 -145465 InChIKey BCSUWOZFWWBYSX-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -145478 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -145478 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -145478 InChIKey TVLSMEPJGATPGK-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 -145497 SMILE [O-]P([O-])(=O)OCCNC([*])=O C3H5NO5P -2 Marvin 26.1 7 2026-09-18 -145540 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -145540 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(31-38(25,26)32-35(17,18)19)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -145540 InChIKey BEZXPSZCIDIMAS-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 -145541 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -145541 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(4(26-10)1-25-29(17,18)19)27-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -145541 InChIKey OCAVMIYYCZYQAY-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -145542 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O)C(=O)N1 C18H26N7O9P 0 Marvin 26.1 7 2026-09-18 -145543 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(C)(O)C=C C20H36O2 0 Marvin 26.1 7 2026-09-18 -145543 InChI InChI=1S/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 -145543 InChIKey QNIUYBRZAVVKNV-NJNUCJBSSA-N Marvin 26.1 7 2026-09-18 -145544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 -145544 InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 -145544 InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -145547 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 -145547 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 -145547 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-18 -145549 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(=C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -145549 InChI InChI=1S/C20H34O/c1-7-15(2)11-14-20(21)16(3)9-10-17-18(4,5)12-8-13-19(17,20)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -145549 InChIKey PDMYSSCHAFCEEN-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 -145550 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\CO C20H36O2 0 Marvin 26.1 7 2026-09-18 -145550 InChI InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 -145550 InChIKey XFADQGUJWIMYJI-UEHSRLBXSA-N Marvin 26.1 7 2026-09-18 -145552 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(CO)=C\CO C20H36O3 0 Marvin 26.1 7 2026-09-18 -145552 InChI InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1 C20H36O3 0 Marvin 26.1 7 2026-09-18 -145552 InChIKey NNDLUXBYTPAACV-VFRSJJQYSA-N Marvin 26.1 7 2026-09-18 -145566 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -145566 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -145566 InChIKey VCOVNILQQQZROK-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 -145571 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@@H](C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O14P2 -2 Marvin 26.1 7 2026-09-18 -145572 SMILE C[C@@]1(N)[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])([*])=O)O3)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 -145573 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC(=NC4=O)[C@H]2[C@H]1[NH3+])[C@@H](COP([O-])([*])=O)O3 C18H23N6O12P2 -1 Marvin 26.1 7 2026-09-18 -145574 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@H]([C@@H](O)C(N)=NC4=O)C1=NC2=O)O3 C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 -145647 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])([*])=O)O2)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 -145648 SMILE CC1=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])([*])=O)N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O13P2 -2 Marvin 26.1 7 2026-09-18 -145649 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])([*])=O)N2C=CC(N)=NC2=O)O1 C18H22N6O12P2 -2 Marvin 26.1 7 2026-09-18 -145651 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 -145651 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 -145651 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145652 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-18 -145652 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-18 -145652 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -145655 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145655 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145655 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 -145657 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=[NH+]C(=O)C2=[N](CCC2)=C1 C21H24N3O 1 Marvin 26.1 7 2026-09-18 -145657 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3/p+1 C21H24N3O 1 Marvin 26.1 7 2026-09-18 -145657 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -145658 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145658 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145658 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145660 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -145660 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -145660 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -145670 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-18 -145670 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-18 -145670 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 -145675 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145675 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -145675 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -145676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -145676 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -145676 InChIKey DWZMGWMGGHNJLF-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -145677 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -145677 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -145677 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145678 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -145678 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -145678 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145679 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -145679 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -145679 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145680 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -145680 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -145680 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145681 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 -145681 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 -145681 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -145682 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -145682 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -145682 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -145683 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 -145683 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 -145683 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -145684 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -145684 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -145684 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -145685 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 -145685 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 -145685 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-18 -145686 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-18 -145686 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-18 -145686 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-18 -145694 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 -145694 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 -145694 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -145731 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -145731 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -145731 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -145735 SMILE C\C(=C\N)C([O-])=O C4H6NO2 -1 Marvin 26.1 7 2026-09-18 -145735 InChI InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2- C4H6NO2 -1 Marvin 26.1 7 2026-09-18 -145735 InChIKey SQNWFKZOFAOCHM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -145745 SMILE CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2OC)[C@H]1O C14H26O11 0 Marvin 26.1 7 2026-09-18 -145745 InChI InChI=1S/C14H26O11/c1-21-11-7(17)5(3-15)24-14(9(11)19)25-10-6(4-16)23-13(20)8(18)12(10)22-2/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1 C14H26O11 0 Marvin 26.1 7 2026-09-18 -145745 InChIKey VHPIGROAJWTJIW-NKTQMSGFSA-N Marvin 26.1 7 2026-09-18 -145746 SMILE CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@@H]2O)[C@H](OC)[C@@H]1O C15H28O11 0 Marvin 26.1 7 2026-09-18 -145746 InChI InChI=1S/C15H28O11/c1-21-12-8(18)6(4-16)24-15(9(12)19)26-11-7(5-17)25-14(23-3)10(20)13(11)22-2/h6-20H,4-5H2,1-3H3/t6-,7-,8-,9+,10+,11-,12+,13-,14+,15+/m1/s1 C15H28O11 0 Marvin 26.1 7 2026-09-18 -145746 InChIKey GJVGVCRJQPOURF-AAYHEAFJSA-N Marvin 26.1 7 2026-09-18 -145752 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -145752 InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/t17?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -145752 InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-I Marvin 26.1 7 2026-09-18 -145753 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -145753 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -145753 InChIKey QXKAIJAYHKCRRA-PZGQECOJSA-M Marvin 26.1 7 2026-09-18 -145769 SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-18 -145769 InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-18 -145769 InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -145780 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCCC([O-])=O C17H33NO9P -1 Marvin 26.1 7 2026-09-18 -145780 InChI InChI=1S/C17H34NO9P/c1-18(2,3)11-12-25-28(23,24)26-14-15(13-19)27-17(22)10-8-6-4-5-7-9-16(20)21/h15,19H,4-14H2,1-3H3,(H-,20,21,23,24)/p-1/t15-/m1/s1 C17H33NO9P -1 Marvin 26.1 7 2026-09-18 -145780 InChIKey WVKDDHFUHISZRK-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 -145781 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCC([O-])=O C13H25NO9P -1 Marvin 26.1 7 2026-09-18 -145781 InChI 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FIKNGFBNGIHRJV-QHGLUPRGSA-M Marvin 26.1 7 2026-09-18 -145805 SMILE CCCC(C)(CCO)SC[C@H]([NH3+])C([O-])=O C10H21NO3S 0 Marvin 26.1 7 2026-09-18 -145805 InChI InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1 C10H21NO3S 0 Marvin 26.1 7 2026-09-18 -145805 InChIKey TZOZQHMXIZVAKI-PEHGTWAWSA-N Marvin 26.1 7 2026-09-18 -145806 SMILE CC(=C)[C@@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 -145806 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -145806 InChIKey NDTYTMIUWGWIMO-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -145813 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -145813 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -145813 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -145815 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 -145815 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -145815 InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 -145816 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 -145816 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 -145816 InChIKey IYPGULUSNSBANC-XJAVJPOHSA-M Marvin 26.1 7 2026-09-18 -145819 SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 -145820 SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O5/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(25-24)16-12-17-20(22)23/h6-11,14-15,18-19,21,24H,2-5,12-13,16-17H2,1H3,(H,22,23)/p-1/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -145837 InChIKey BAKYVWYMXUCYFS-RYYHSVJXSA-M Marvin 26.1 7 2026-09-18 -145839 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 -145839 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 -145839 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -145840 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)c(-c4c([O-])cc(O)c5c([O-])c6C(=O)C=C(C)Oc6cc45)c3cc2O1 C28H15O10 -3 Marvin 26.1 7 2026-09-18 -145840 InChI InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,31-36H,1-2H3/p-3 C28H15O10 -3 Marvin 26.1 7 2026-09-18 -145840 InChIKey GCSBLYZTGOQVPI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -145853 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1OC C12H15N5O6P -1 Marvin 26.1 7 2026-09-18 -145870 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)c(c(O)c1c23)C(C)(C)C=C C19H17O6 -1 Marvin 26.1 7 2026-09-18 -145870 InChI InChI=1S/C19H18O6/c1-5-19(3,4)13-14(21)9-7(2)6-8(20)10-11(9)12(15(13)22)17(24)18(25)16(10)23/h5-6,20-23,25H,1H2,2-4H3/p-1 C19H17O6 -1 Marvin 26.1 7 2026-09-18 -145870 InChIKey CVTRCJLWCGBOMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -145872 SMILE C[C@H]1Oc2c(c(O)c3C(=O)C(O)=C([O-])c4c(O)cc(C)c2c34)C1(C)C C19H17O6 -1 Marvin 26.1 7 2026-09-18 -145872 InChI InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,20-22,24H,1-4H3/p-1/t7-/m1/s1 C19H17O6 -1 Marvin 26.1 7 2026-09-18 -145872 InChIKey QQCGLXMFCOVAAG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -145873 SMILE Nc1c(ncn1[C@@H]1O[C@H]([CH-]OP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(S)=N C9H12N4O7PS -3 Marvin 26.1 7 2026-09-18 -145873 InChI InChI=1S/C9H14N4O7PS/c10-7-4(8(11)22)12-2-13(7)9-6(15)5(14)3(20-9)1-19-21(16,17)18/h1-3,5-6,9,14-15H,10H2,(H2,11,22)(H2,16,17,18)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C9H12N4O7PS -3 Marvin 26.1 7 2026-09-18 -145873 InChIKey CDTNDENQWPVIOY-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -145874 SMILE COC1=C([O-])c2c(O)cc(C)c3c4O[C@H](C)C(C)(C)c4c(O)c(C1=O)c23 C20H19O6 -1 Marvin 26.1 7 2026-09-18 -145874 InChI InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,21-23H,1-5H3/p-1/t8-/m1/s1 C20H19O6 -1 Marvin 26.1 7 2026-09-18 -145874 InChIKey VZWSSCQUCMSKLE-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -145875 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 -145875 InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-18 -145875 InChIKey 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InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 -145902 InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-18 -145905 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -145905 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -145905 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 -145907 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -145907 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H30O7/c1-3-4-5-6-15(24)10-16(25)11-18-9-14-7-13-8-17(29-2)12-19(26)20(13)22(27)21(14)23(28)30-18/h7-8,12,15-16,18,24-27H,3-6,9-11H2,1-2H3/t15-,16-,18+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-18 -145922 InChIKey BORADZXTFNEYDA-NUJGCVRESA-N Marvin 26.1 7 2026-09-18 -145923 SMILE CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCC)OC(=O)c3c(O)c2c1O C46H58O14 0 Marvin 26.1 7 2026-09-18 -145923 InChI InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1 C46H58O14 0 Marvin 26.1 7 2026-09-18 -145923 InChIKey ZQTBMGRBMQTZNU-GJLCVQKQSA-N Marvin 26.1 7 2026-09-18 -145925 SMILE [NH3+]CC([O-])=NC(=Cc1ccccc1)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -145925 InChI InChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)/p-1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -145925 InChIKey PRVHUDHZTISSOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -145926 SMILE [NH3+]C(=Cc1ccccc1)C([O-])=O C9H9NO2 0 Marvin 26.1 7 2026-09-18 -145926 InChI InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12) C9H9NO2 0 Marvin 26.1 7 2026-09-18 -145926 InChIKey YWIQQKOKNPPGDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -145927 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-18 -145927 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-18 -145927 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-18 -145928 SMILE O=C1N=C(CC2=C[NH2+]c3ccccc23)C=[N]2=C1CCC2 C16H16N3O 1 Marvin 26.1 7 2026-09-18 -145928 InChI InChI=1S/C16H15N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,17H,3,6-8H2/p+1 C16H16N3O 1 Marvin 26.1 7 2026-09-18 -145928 InChIKey FWQUFPSRHRHXPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -145929 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -145929 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -145929 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -145930 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -145930 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H34O6 0 Marvin 26.1 7 2026-09-18 -145933 InChIKey OQARDMYXSOFTLN-PZAWKZKUSA-N Marvin 26.1 7 2026-09-18 -145934 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-18 -145934 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-19(31)22(38-24-21(33)20(32)18(30)14(11-26)36-24)15(12-27)37-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-18 -145934 InChIKey GHFINFLCQVDPOQ-CYABAIRNSA-M Marvin 26.1 7 2026-09-18 -145935 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145935 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)48-27-19(31-15(2)34)28(43-11-9-7-5-4-6-8-10-18(35)42-3)46-17(13-33)26(27)47-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145935 InChIKey WACAMKYYEIIMEH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-18 -145936 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145936 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)45-30(27)47-26-17(13-33)46-28(19(22(26)38)31-15(2)34)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145936 InChIKey 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InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/p-3/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1 C31H49N2O23 -3 Marvin 26.1 7 2026-09-18 -145938 InChIKey NIGUVXFURDGQKZ-KRAHZTDDSA-K Marvin 26.1 7 2026-09-18 -145939 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 -145939 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-26(47)20(14-39)54-33(28(31)49)56-29-21(15-40)55-32(24(27(29)48)37-17(2)42)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 -145939 InChIKey UFGHTQQNLWEXOD-SAPHIERISA-K Marvin 26.1 7 2026-09-18 -145940 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 -145940 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)66-35-26(43-19(3)48)37(61-12-10-8-6-5-7-9-11-24(51)60-4)64-23(16-46)33(35)65-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 -145940 InChIKey RKTUZGOSPRTQQA-KYXCDNDQSA-K Marvin 26.1 7 2026-09-18 -145941 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 -145941 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -145941 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 -145942 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 -145942 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25?,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -145942 InChIKey JOBRDKSINVPTQA-FBPXSBKWSA-N Marvin 26.1 7 2026-09-18 -145943 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)C3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 -145943 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22?,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 -145943 InChIKey FXBZYWGMTFSORP-DWAJTJKJSA-M Marvin 26.1 7 2026-09-18 -145946 SMILE CC(C)C[C@@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-18 -145946 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-18 -145946 InChIKey WXNXCEHXYPACJF-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -145950 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c4OC(C)=CC(=O)c4c([O-])c4c(OC)cc(OC)cc34)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-18 -145950 InChI InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-18 -145950 InChIKey MBDIPBHBEVOYQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -145976 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-18 -145976 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-22(38-24-21(33)20(32)18(30)14(11-26)37-24)19(31)15(12-27)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-18 -145976 InChIKey QCWPROARBPOGDI-CYABAIRNSA-M Marvin 26.1 7 2026-09-18 -145977 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145977 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)47-26-17(13-33)46-28(43-11-9-7-5-4-6-8-10-18(35)42-3)19(31-15(2)34)27(26)48-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145977 InChIKey RAWIMSUPKCBBKH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-18 -145978 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145978 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)46-30(27)47-26-19(31-15(2)34)28(45-17(13-33)22(26)38)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-18 -145978 InChIKey QEZKYNPMOCSVNG-JZBPMIOASA-M Marvin 26.1 7 2026-09-18 -145980 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C36H62NO21 -1 Marvin 26.1 7 2026-09-18 -145980 InChI InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)56-30-19(14-39)55-33(51-12-10-8-6-5-7-9-11-20(41)50-4)21(37-17(3)40)31(30)57-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/p-1/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 C36H62NO21 -1 Marvin 26.1 7 2026-09-18 -145980 InChIKey SPMVUZNAHMSIDA-VQIHNLMTSA-M Marvin 26.1 7 2026-09-18 -145984 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 -145984 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-27(48)21(15-40)55-33(28(31)49)56-29-24(37-17(2)42)32(54-20(14-39)26(29)47)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-18 -145984 InChIKey SHEDRPLGXZDJOE-VIXPEKPXSA-K Marvin 26.1 7 2026-09-18 -145985 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 -145985 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)65-33-23(16-46)64-37(61-12-10-8-6-5-7-9-11-24(51)60-4)26(43-19(3)48)35(33)66-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-18 -145985 InChIKey MRVHODPGJNSPTI-KYXCDNDQSA-K Marvin 26.1 7 2026-09-18 -145986 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3cccc(O)c3c(O)c2C(=O)C[C@]1(C)O C19H20O6 0 Marvin 26.1 7 2026-09-18 -145986 InChI InChI=1S/C19H20O6/c1-9(25-10(2)20)17-12-7-11-5-4-6-13(21)15(11)18(23)16(12)14(22)8-19(17,3)24/h4-7,9,17,21,23-24H,8H2,1-3H3/t9-,17-,19+/m1/s1 C19H20O6 0 Marvin 26.1 7 2026-09-18 -145986 InChIKey ITWYRVHXDMFLBT-BJBLRFPOSA-N Marvin 26.1 7 2026-09-18 -145989 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 -145989 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 -145989 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 -145991 SMILE COC1=CC(=O)Oc2cc(O)cc(C)c12 C11H10O4 0 Marvin 26.1 7 2026-09-18 -145991 InChI InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3 C11H10O4 0 Marvin 26.1 7 2026-09-18 -145991 InChIKey UMLNUFLSRYJZFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -145992 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c([O-])cc(C)c2C(OC)=CC(=O)Oc12 C22H17O8 -1 Marvin 26.1 7 2026-09-18 -145992 InChI InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-18 -145992 InChIKey SSGXAFNGBRRLQM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -145993 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c(C)c2C(OC)=CC(=O)Oc2cc1[O-] C22H17O8 -1 Marvin 26.1 7 2026-09-18 -145993 InChI InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-18 -145993 InChIKey PRMZXICFBUXBCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -146001 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c(OC)cc4cc5OC(C)=CC(=O)c5c([O-])c4c3OC)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-18 -146001 InChI InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-18 -146001 InChIKey QAHRSPAZSGMZMT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -146003 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3ccc(c(O)c3c(O)c2C(=O)C[C@]1(C)O)-c1ccc2cc3[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC(=O)c3c(O)c2c1O C38H38O12 0 Marvin 26.1 7 2026-09-18 -146003 InChI InChI=1S/C38H38O12/c1-15(49-17(3)39)31-23-11-19-7-9-21(33(43)27(19)35(45)29(23)25(41)13-37(31,5)47)22-10-8-20-12-24-30(36(46)28(20)34(22)44)26(42)14-38(6,48)32(24)16(2)50-18(4)40/h7-12,15-16,31-32,43-48H,13-14H2,1-6H3/t15-,16-,31-,32-,37+,38+/m1/s1 C38H38O12 0 Marvin 26.1 7 2026-09-18 -146003 InChIKey UYEWMDUNNUBCMC-WJUADSEPSA-N Marvin 26.1 7 2026-09-18 -146004 SMILE COc1cc(O)c2c(O)c3C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCCO)Cc3cc2c1 C23H30O8 0 Marvin 26.1 7 2026-09-18 -146004 InChI InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3/t15-,16-,18+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-18 -146004 InChIKey YHQGYEAIRQPZFF-NUJGCVRESA-N Marvin 26.1 7 2026-09-18 -146005 SMILE COc1cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c1O C46H58O16 0 Marvin 26.1 7 2026-09-18 -146005 InChI 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C11H14N3O5 -1 Marvin 26.1 7 2026-09-18 -146133 InChIKey RWYFZABPLDFELM-QXFUBDJGSA-M Marvin 26.1 7 2026-09-18 -146134 SMILE CC([O-])=[NH+]c1ccnc(O)n1 C6H7N3O2 0 Marvin 26.1 7 2026-09-18 -146134 InChI InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N3O2 0 Marvin 26.1 7 2026-09-18 -146134 InChIKey IJCKBIINTQEGLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -146135 SMILE C[N+](C)(C)[C@@H]([*])C([*])=O C5H10NO 1 Marvin 26.1 7 2026-09-18 -146140 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 -146140 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -146140 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 -146141 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OC(O)CCO)[C@H](O)C1=C C30H50O6 0 Marvin 26.1 7 2026-09-18 -146141 InChI InChI=1S/C30H50O6/c1-19(8-6-15-29(3,4)35)23-12-13-24-21(9-7-16-30(23,24)5)10-11-22-18-25(32)28(27(34)20(22)2)36-26(33)14-17-31/h10-11,19,23-28,31-35H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26?,27-,28-,30-/m1/s1 C30H50O6 0 Marvin 26.1 7 2026-09-18 -146141 InChIKey GZDPNQKGISMNTG-RCDUEGHXSA-N Marvin 26.1 7 2026-09-18 -146152 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C([O-])=O)c1O C23H31O4 -1 Marvin 26.1 7 2026-09-18 -146152 InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/p-1/b16-10+,17-12+ C23H31O4 -1 Marvin 26.1 7 2026-09-18 -146152 InChIKey QPIZDZGIXDKCRC-JTCWOHKRSA-M Marvin 26.1 7 2026-09-18 -146153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C=O)c1O C23H32O3 0 Marvin 26.1 7 2026-09-18 -146153 InChI InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C23H32O3 0 Marvin 26.1 7 2026-09-18 -146153 InChIKey QAPOXOGEDXIOHD-VZRGJMDUSA-N Marvin 26.1 7 2026-09-18 -146154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO3 -1 Marvin 26.1 7 2026-09-18 -146154 InChI InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/p-1/b16-10+,17-12+ C23H30ClO3 -1 Marvin 26.1 7 2026-09-18 -146154 InChIKey MHWOMRMBQGSTFS-JTCWOHKRSA-M Marvin 26.1 7 2026-09-18 -146155 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 -146155 InChI InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/p-1/b14-9+,15-8+/t19-/m0/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 -146155 InChIKey LMVCGMIGVKSDEQ-LHDPSMIPSA-M Marvin 26.1 7 2026-09-18 -146156 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 -146156 InChI InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/p-1/b13-6+/t14-,16+,23+/m1/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-18 -146156 InChIKey IJEHYEVNWOYGMS-WGUBEYSISA-M Marvin 26.1 7 2026-09-18 -146157 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)\C=C\C(\C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO4 -1 Marvin 26.1 7 2026-09-18 -146157 InChI InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/p-1/b11-10+,13-6+/t14-,16+,23+/m1/s1 C23H28ClO4 -1 Marvin 26.1 7 2026-09-18 -146157 InChIKey SETVRSKZJJWOPA-FLDGXQSCSA-M Marvin 26.1 7 2026-09-18 -146158 SMILE C\C(CC\C=C(/C)[C@@H](O)C[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 -146158 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18(26)11-19-23(4,5)29-19)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 -146158 InChIKey DQMDYVQTDVZQLV-UZFWGDPLSA-M Marvin 26.1 7 2026-09-18 -146159 SMILE C\C(CC\C=C(/C)[C@@H]1C[C@H](O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 -146159 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-18 -146159 InChIKey YHXSUSPTGLHIRR-UZFWGDPLSA-M Marvin 26.1 7 2026-09-18 -146160 SMILE C\C(CC\C=C(/C)[C@@H]1CC(=O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO5 -1 Marvin 26.1 7 2026-09-18 -146160 InChI InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-/m0/s1 C23H28ClO5 -1 Marvin 26.1 7 2026-09-18 -146160 InChIKey VGYPZLGWVQQOST-JUERRSSISA-M Marvin 26.1 7 2026-09-18 -146162 SMILE CCCCCC\C=C/CCCCCCCC(O)=N C16H31NO 0 Marvin 26.1 7 2026-09-18 -146162 InChI InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7- C16H31NO 0 Marvin 26.1 7 2026-09-18 -146162 InChIKey YRPQTVNCCVPGFA-FPLPWBNLSA-N Marvin 26.1 7 2026-09-18 -146163 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-18 -146163 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12- C20H35NO 0 Marvin 26.1 7 2026-09-18 -146163 InChIKey FEEKQVCOKHTLSP-QNEBEIHSSA-N Marvin 26.1 7 2026-09-18 -146164 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-18 -146164 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H2,21,22)/b4-3-,7-6-,10-9- C20H35NO 0 Marvin 26.1 7 2026-09-18 -146164 InChIKey BWADZBIKQNRUPR-PDBXOOCHSA-N Marvin 26.1 7 2026-09-18 -146165 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=N C20H37NO 0 Marvin 26.1 7 2026-09-18 -146165 InChI InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,21,22)/b7-6-,10-9- C20H37NO 0 Marvin 26.1 7 2026-09-18 -146165 InChIKey NAVGEXCVGUBSOQ-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 -146166 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=N C24H47NO 0 Marvin 26.1 7 2026-09-18 -146166 InChI InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H2,25,26)/b10-9- C24H47NO 0 Marvin 26.1 7 2026-09-18 -146166 InChIKey FXUDPARCGRIVON-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -146167 SMILE CCCCCCCC\C=C/CCCCCCCCCC(O)=N C20H39NO 0 Marvin 26.1 7 2026-09-18 -146167 InChI InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9- C20H39NO 0 Marvin 26.1 7 2026-09-18 -146167 InChIKey LBHQTVBKPMHICN-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -146168 SMILE CCCCCCCCCCC\C=C/CCCCC(O)=N C18H35NO 0 Marvin 26.1 7 2026-09-18 -146168 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H2,19,20)/b13-12- C18H35NO 0 Marvin 26.1 7 2026-09-18 -146168 InChIKey AWIZWICJDMFGHV-SEYXRHQNSA-N Marvin 26.1 7 2026-09-18 -146172 SMILE Cc1c(C)c(C([O-])=O)c(O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -146172 InChI InChI=1S/C9H10O4/c1-4-5(2)8(9(12)13)7(11)3-6(4)10/h3,10-11H,1-2H3,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -146172 InChIKey GIBRZOCMRFRCOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -146173 SMILE Cc1c(C)c(C=O)c(O)cc1O C9H10O3 0 Marvin 26.1 7 2026-09-18 -146173 InChI InChI=1S/C9H10O3/c1-5-6(2)8(11)3-9(12)7(5)4-10/h3-4,11-12H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 -146173 InChIKey LQIYIUJTJNQJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -146184 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)[C@H]1O C20H26N8O9S -2 Marvin 26.1 7 2026-09-18 -146184 InChI InChI=1S/C20H28N8O9S/c21-8(20(35)36)1-2-11(29)27-9(18(34)23-3-12(30)31)4-38-5-10-14(32)15(33)19(37-10)28-7-26-13-16(22)24-6-25-17(13)28/h6-10,14-15,19,32-33H,1-5,21H2,(H,23,34)(H,27,29)(H,30,31)(H,35,36)(H2,22,24,25)/p-2/t8-,9-,10+,14+,15+,19+/m0/s1 C20H26N8O9S -2 Marvin 26.1 7 2026-09-18 -146184 InChIKey YNFYTDQKNCDEAH-WFFDEMFDSA-L Marvin 26.1 7 2026-09-18 -146186 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=NCCO C24H49NO2 0 Marvin 26.1 7 2026-09-18 -146186 InChI InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27) C24H49NO2 0 Marvin 26.1 7 2026-09-18 -146186 InChIKey XHFWUECSNJWBJU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -146187 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=NCCO C26H51NO2 0 Marvin 26.1 7 2026-09-18 -146187 InChI InChI=1S/C26H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)27-24-25-28/h9-10,28H,2-8,11-25H2,1H3,(H,27,29)/b10-9- C26H51NO2 0 Marvin 26.1 7 2026-09-18 -146187 InChIKey LISKWSFNVJTQKH-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -146191 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCS([O-])(=O)=O C20H37NO4S -2 Marvin 26.1 7 2026-09-18 -146191 InChI InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-2/b10-9- C20H37NO4S -2 Marvin 26.1 7 2026-09-18 -146191 InChIKey KOGRJTUIKPMZEJ-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -146196 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-18 -146196 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-18 -146196 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -146197 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C25H49NO4S -2 Marvin 26.1 7 2026-09-18 -146197 InChI InChI=1S/C25H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-31(28,29)30/h2-24H2,1H3,(H,26,27)(H,28,29,30)/p-2 C25H49NO4S -2 Marvin 26.1 7 2026-09-18 -146197 InChIKey NNEJCMAQXBYQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -146198 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H49NO4S -2 Marvin 26.1 7 2026-09-18 -146198 InChI InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/p-2/b10-9- C26H49NO4S -2 Marvin 26.1 7 2026-09-18 -146198 InChIKey QIEYQUYASMRRHE-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -146199 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 -146202 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -146202 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -146202 InChIKey QHTNQHCVKNUPEI-BKUXIBRWSA-I Marvin 26.1 7 2026-09-18 -146203 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -146203 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23-,26-,27-,28+,32-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -146203 InChIKey ZWOQHSZKILPKKA-NGSKWOHTSA-I Marvin 26.1 7 2026-09-18 -146204 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -146204 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23+,26+,27+,28-,32+/m0/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -146204 InChIKey ZWOQHSZKILPKKA-MIXAKNBRSA-I Marvin 26.1 7 2026-09-18 -146208 SMILE COc1cc2c(C[NH+]3CC[C@@]22CCC(=O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -146208 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -146208 InChIKey PYHUCQARENXJND-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 -146209 SMILE COc1cc2c(C[NH+]3CC[C@]22CCC(=O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -146209 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -146209 InChIKey PYHUCQARENXJND-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 -146216 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1O C17H16O7 0 Marvin 26.1 7 2026-09-18 -146216 InChI InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3 C17H16O7 0 Marvin 26.1 7 2026-09-18 -146216 InChIKey HHMCVNYEPCHWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -146217 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -146217 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -146217 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -146218 SMILE CC(=O)C1=C([O-])CC2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-18 -146218 InChI InChI=1S/C20H16O9/c1-7(21)13-12(24)6-19(28)5-9-2-8-3-10(22)4-11(23)14(8)16(25)15(9)18(27)20(19,29)17(13)26/h2-4,22-25,28-29H,5-6H2,1H3/p-1 C20H15O9 -1 Marvin 26.1 7 2026-09-18 -146218 InChIKey QUQTYIYOYNVOJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -146234 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O10P -1 Marvin 26.1 7 2026-09-18 -146254 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O6 0 Marvin 26.1 7 2026-09-18 -146254 InChI InChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+ C23H38O6 0 Marvin 26.1 7 2026-09-18 -146254 InChIKey DRKQAMJEQFTELM-VXBMJZGYSA-N Marvin 26.1 7 2026-09-18 -146260 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 -146260 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 -146260 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-18 -146261 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 -146261 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 -146261 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-18 -146262 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -146262 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -146262 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-18 -146277 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC C43H78NO9P 0 Marvin 26.1 7 2026-09-18 -146277 InChI InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO9P 0 Marvin 26.1 7 2026-09-18 -146277 InChIKey ICSHQSNRXGUFHT-LWZJHDPASA-N Marvin 26.1 7 2026-09-18 -146282 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C43H78NO10P 0 Marvin 26.1 7 2026-09-18 -146282 InChI InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO10P 0 Marvin 26.1 7 2026-09-18 -146282 InChIKey ILISYDMFRZNALR-LWZJHDPASA-N Marvin 26.1 7 2026-09-18 -146283 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C46H84NO10P 0 Marvin 26.1 7 2026-09-18 -146283 InChI InChI=1S/C46H84NO10P/c1-6-8-10-11-12-13-14-15-16-17-20-23-26-29-33-37-45(48)53-41-44(42-55-58(51,52)54-40-39-47(3,4)5)56-46(49)38-34-30-27-24-21-18-19-22-25-28-32-36-43(57-50)35-31-9-7-2/h18-19,24-25,27-28,32,36,43-44H,6-17,20-23,26,29-31,33-35,37-42H2,1-5H3,(H-,50,51,52)/b19-18-,27-24-,28-25-,36-32+/t43?,44-/m1/s1 C46H84NO10P 0 Marvin 26.1 7 2026-09-18 -146283 InChIKey VZVJELKWXFHACO-XVQSNERZSA-N Marvin 26.1 7 2026-09-18 -146284 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C47H82O15P -1 Marvin 26.1 7 2026-09-18 -146284 InChI InChI=1S/C47H83O15P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-40(48)58-36-39(37-59-63(56,57)62-47-45(53)43(51)42(50)44(52)46(47)54)60-41(49)35-31-27-24-21-18-15-16-19-22-25-29-33-38(61-55)32-28-6-4-2/h15-16,21-22,24-25,29,33,38-39,42-47,50-55H,3-14,17-20,23,26-28,30-32,34-37H2,1-2H3,(H,56,57)/p-1/b16-15-,24-21-,25-22-,33-29+/t38?,39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H82O15P -1 Marvin 26.1 7 2026-09-18 -146284 InChIKey GQSFRVKLQCAIJY-QVTLSPDWSA-M Marvin 26.1 7 2026-09-18 -146285 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O15P -1 Marvin 26.1 7 2026-09-18 -146286 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H49O13P -1 Marvin 26.1 7 2026-09-18 -146287 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/CCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H49O15P -1 Marvin 26.1 7 2026-09-18 -146288 SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146288 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146288 InChIKey QQUFCXFFOZDXLA-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 -146289 SMILE CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146289 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146289 InChIKey LIYCOTUUWOESJK-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 -146291 SMILE CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146291 InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -146291 InChIKey PCGWZQXAGFGRTQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-18 -146292 SMILE CCCCCC(OO)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -146292 InChI InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 -146292 InChIKey IUXBNSNRPLXHER-RHDCIPCHSA-M Marvin 26.1 7 2026-09-18 -146293 SMILE CCCCC\C=C/C=C/C(CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -146293 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ C18H31O4 -1 Marvin 26.1 7 2026-09-18 -146293 InChIKey JGUNZIWGNMQSBM-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 -146372 SMILE Cc1cc(O)c(C)c(O)c1C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -146372 InChI InChI=1S/C9H10O4/c1-4-3-6(10)5(2)8(11)7(4)9(12)13/h3,10-11H,1-2H3,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -146372 InChIKey VHNLJRRECIZZPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -14649 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -14649 InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -14649 InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 -146758 SMILE OC[C@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -146758 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -146758 InChIKey HMFHBZSHGGEWLO-IOVATXLUSA-N Marvin 26.1 7 2026-09-18 -146780 SMILE CCCC(C)(S)CCO 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Marvin 26.1 7 2026-09-18 -147286 InChIKey VDXLUNDMVKSKHO-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -147287 SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 -147287 InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 -147287 InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -147288 SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -147291 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 -147291 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 -147291 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-18 -147292 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 -147292 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 -147292 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-18 -147293 SMILE C[*]C(O)=O C2H4O2 0 Marvin 26.1 7 2026-09-18 -147296 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O C23H46O4 0 Marvin 26.1 7 2026-09-18 -147296 InChI InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3/t23-/m0/s1 C23H46O4 0 Marvin 26.1 7 2026-09-18 -147296 InChIKey HUQABGDIJUXLRG-QHCPKHFHSA-N Marvin 26.1 7 2026-09-18 -147298 SMILE ClC1=CC(=O)C=C(Cl)C1=O C6H2Cl2O2 0 Marvin 26.1 7 2026-09-18 -147298 InChI 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InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 -147306 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-18 -147308 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C63H98O6 0 Marvin 26.1 7 2026-09-18 -147308 InChI InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,60H,4-15,22-24,31-33,40-42,49-59H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45- C63H98O6 0 Marvin 26.1 7 2026-09-18 -147308 InChIKey HYVJNYYVNIYMDK-QSEXIABDSA-N Marvin 26.1 7 2026-09-18 -147309 SMILE [*]OC[C@H](CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -147310 SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -147311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C69H98O6 0 Marvin 26.1 7 2026-09-18 -147311 InChI InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54- C69H98O6 0 Marvin 26.1 7 2026-09-18 -147311 InChIKey SOFMPBOQLPVEQZ-LBUXZKOBSA-N Marvin 26.1 7 2026-09-18 -147312 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 -147312 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 -147312 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-18 -147320 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-18 -147320 InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-18 -147320 InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-18 -147321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C30H50O 0 Marvin 26.1 7 2026-09-18 -147321 InChI InChI=1S/C30H50O/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-31/h13,15,17,19,21,23,31H,8-12,14,16,18,20,22,24H2,1-7H3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H50O 0 Marvin 26.1 7 2026-09-18 -147321 InChIKey RXILURRBPAWICG-MMSZMYIBSA-N Marvin 26.1 7 2026-09-18 -147322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C40H65O4P -2 Marvin 26.1 7 2026-09-18 -147322 InChI InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/p-2/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O4P -2 Marvin 26.1 7 2026-09-18 -147322 InChIKey KVTNIWHEHVWGJC-DJMILUHSSA-L Marvin 26.1 7 2026-09-18 -147323 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C30H49O4P -2 Marvin 26.1 7 2026-09-18 -147323 InChI InChI=1S/C30H51O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H2,31,32,33)/p-2/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O4P -2 Marvin 26.1 7 2026-09-18 -147323 InChIKey YTOYOTOIGWLULD-MMSZMYIBSA-L Marvin 26.1 7 2026-09-18 -147330 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -147330 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 -147330 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -147340 SMILE OO[C@H]([*])C([O-])=O C2H2O4 -1 Marvin 26.1 7 2026-09-18 -147341 SMILE C\C=C(/C)C1=C(C)C(O)=C(C)C(=O)O1 C11H14O3 0 Marvin 26.1 7 2026-09-18 -147341 InChI InChI=1S/C11H14O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,12H,1-4H3/b6-5+ C11H14O3 0 Marvin 26.1 7 2026-09-18 -147341 InChIKey FBHONFXHWOMMPP-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -147350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -147350 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -147350 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 -147351 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 -147351 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 -147351 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-18 -147352 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=O C35H50N10O9 -2 Marvin 26.1 7 2026-09-18 -147352 InChI InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/p-2/t22-,23-,24-,25-,26-,27-/m0/s1 C35H50N10O9 -2 Marvin 26.1 7 2026-09-18 -147352 InChIKey CRROPKNGCGVIOG-QCOJBMJGSA-L Marvin 26.1 7 2026-09-18 -147362 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C78H110N21O20 -11 Marvin 26.1 7 2026-09-18 -147362 InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p-11/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 C78H110N21O20 -11 Marvin 26.1 7 2026-09-18 -147362 InChIKey PCJGZPGTCUMMOT-ISULXFBGSA-C Marvin 26.1 7 2026-09-18 -147363 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C72H100N20O19 -10 Marvin 26.1 7 2026-09-18 -147363 InChI InChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/p-10/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 C72H100N20O19 -10 Marvin 26.1 7 2026-09-18 -147363 InChIKey DJENXOAWLQVFNU-IWCUNIDFSA-D Marvin 26.1 7 2026-09-18 -147364 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C56H80N17O11 -5 Marvin 26.1 7 2026-09-18 -147364 InChI InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/p-5/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C56H80N17O11 -5 Marvin 26.1 7 2026-09-18 -147364 InChIKey PANUJGMSOSQAAY-IHXGQVBNSA-I Marvin 26.1 7 2026-09-18 -147365 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H70N16O10 -4 Marvin 26.1 7 2026-09-18 -147365 InChI InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/p-4/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1 C50H70N16O10 -4 Marvin 26.1 7 2026-09-18 -147365 InChIKey KLNGALQMFAURPH-NOQNJSOHSA-J Marvin 26.1 7 2026-09-18 -147375 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 -147375 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 -147375 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-18 -147377 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C15H17N4O3 -1 Marvin 26.1 7 2026-09-18 -147377 InChI InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t12-,13-/m0/s1 C15H17N4O3 -1 Marvin 26.1 7 2026-09-18 -147377 InChIKey OHUXOEXBXPZKPT-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -147379 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C11H16N4O3 0 Marvin 26.1 7 2026-09-18 -147379 InChI InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1 C11H16N4O3 0 Marvin 26.1 7 2026-09-18 -147379 InChIKey LNCFUHAPNTYMJB-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -147380 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-18 -147380 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-18 -147380 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-18 -147381 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C75H120N24O15 -6 Marvin 26.1 7 2026-09-18 -147381 InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/p-6/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 C75H120N24O15 -6 Marvin 26.1 7 2026-09-18 -147381 InChIKey OVVIBUHLQIYUEU-IWIISZHXSA-H Marvin 26.1 7 2026-09-18 -147382 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-18 -147382 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-18 -147382 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-18 -147383 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C69H108N22O14 -6 Marvin 26.1 7 2026-09-18 -147383 InChI InChI=1S/C69H114N22O14/c1-7-41(6)56(64(102)87-49(22-15-31-80-69(76)77)65(103)91-32-16-23-53(91)63(101)86-46(19-11-12-28-70)59(97)89-52(66(104)105)34-40(4)5)90-60(98)48(21-14-30-79-68(74)75)84-58(96)47(20-13-29-78-67(72)73)85-61(99)50(33-39(2)3)88-62(100)51(36-42-17-9-8-10-18-42)83-55(94)38-81-54(93)37-82-57(95)45(71)35-43-24-26-44(92)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,92H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H,81,93)(H,82,95)(H,83,94)(H,84,96)(H,85,99)(H,86,101)(H,87,102)(H,88,100)(H,89,97)(H,90,98)(H,104,105)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/p-6/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-/m0/s1 C69H108N22O14 -6 Marvin 26.1 7 2026-09-18 -147383 InChIKey RPMUYLYFDVEEGF-XLWMICEOSA-H Marvin 26.1 7 2026-09-18 -147386 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-18 -147386 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-18 -147386 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-18 -147390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C44H56N7O11 -5 Marvin 26.1 7 2026-09-18 -147390 InChI InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-5/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1 C44H56N7O11 -5 Marvin 26.1 7 2026-09-18 -147390 InChIKey ADBHAJDGVKLXHK-LMXUZNBISA-I Marvin 26.1 7 2026-09-18 -147391 SMILE CC(C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C38H46N6O10 -4 Marvin 26.1 7 2026-09-18 -147391 InChI InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/p-4/t26-,27-,28-,29-,30-,32-/m0/s1 C38H46N6O10 -4 Marvin 26.1 7 2026-09-18 -147391 InChIKey WUHXJZCLFYNVBB-RUAREOIKSA-J Marvin 26.1 7 2026-09-18 -147392 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -147392 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -147392 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -147393 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C46H63N13O14 -8 Marvin 26.1 7 2026-09-18 -147393 InChI InChI=1S/C46H71N13O14/c1-24(2)21-31(56-38(65)27-14-16-36(62)52-27)40(67)57-32(22-25-10-12-26(60)13-11-25)41(68)53-28(15-17-37(63)64)39(66)58-33(23-35(48)61)42(69)54-29(7-3-4-18-47)44(71)59-20-6-9-34(59)43(70)55-30(45(72)73)8-5-19-51-46(49)50/h10-13,24,27-34,60H,3-9,14-23,47H2,1-2H3,(H2,48,61)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H,72,73)(H4,49,50,51)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C46H63N13O14 -8 Marvin 26.1 7 2026-09-18 -147393 InChIKey ZJPYPJIAUOEHJV-LGYYRGKSSA-F Marvin 26.1 7 2026-09-18 -147394 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C40H51N9O13 -8 Marvin 26.1 7 2026-09-18 -147394 InChI InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/p-8/t24-,25-,26-,27-,28-,29-,30-/m0/s1 C40H51N9O13 -8 Marvin 26.1 7 2026-09-18 -147394 InChIKey BFBHOALZWJNUPJ-FLMSMKGQSA-F Marvin 26.1 7 2026-09-18 -147395 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H105N23O16S -6 Marvin 26.1 7 2026-09-18 -147395 InChI InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/p-6/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H105N23O16S -6 Marvin 26.1 7 2026-09-18 -147395 InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-H Marvin 26.1 7 2026-09-18 -147396 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=O C60H97N22O15S -5 Marvin 26.1 7 2026-09-18 -147396 InChI InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/p-5/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H97N22O15S -5 Marvin 26.1 7 2026-09-18 -147396 InChIKey QZNKGTRFBWGADN-SLUWFFAESA-I Marvin 26.1 7 2026-09-18 -147401 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O9P -3 Marvin 26.1 7 2026-09-18 -147401 InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H9N3O9P -3 Marvin 26.1 7 2026-09-18 -147401 InChIKey LRVZOSYMNMNQFR-SHUUEZRQSA-K Marvin 26.1 7 2026-09-18 -147403 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O)cc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -147403 InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -147403 InChIKey KQMVAGISDHMXJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -147404 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -147404 InChI InChI=1S/C22H20O11/c1-30-11-6-13(23)15-14(7-11)31-8-12(16(15)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-2/t17-,18-,19+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -147404 InChIKey HCIOHNLNMCOETA-SXFAUFNYSA-L Marvin 26.1 7 2026-09-18 -147405 SMILE COc1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c2C(=O)C(=COc2c1)c1ccc(O)cc1 C22H19O11 -1 Marvin 26.1 7 2026-09-18 -147405 InChI InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-1/t17-,18-,19+,20-,22+/m0/s1 C22H19O11 -1 Marvin 26.1 7 2026-09-18 -147405 InChIKey CATNYWBROAUMSP-SXFAUFNYSA-M Marvin 26.1 7 2026-09-18 -147407 SMILE COc1cc([O-])c2C(=O)C(=COc2c1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c1ccc(O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -147407 InChI InChI=1S/C22H20O11/c1-31-12-6-11(24)13-15(25)10(8-2-4-9(23)5-3-8)7-32-19(13)14(12)20-17(27)16(26)18(28)21(33-20)22(29)30/h2-7,16-18,20-21,23-24,26-28H,1H3,(H,29,30)/p-2/t16-,17-,18+,20+,21+/m1/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -147407 InChIKey RNCFSMSRDUFVRA-SACAXFFCSA-L Marvin 26.1 7 2026-09-18 -147410 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 -147410 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 -147410 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 -147415 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H101N22O16S -7 Marvin 26.1 7 2026-09-18 -147415 InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/p-7/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H101N22O16S -7 Marvin 26.1 7 2026-09-18 -147415 InChIKey GGMAXEWLXWJGSF-PEWBXTNBSA-G Marvin 26.1 7 2026-09-18 -147416 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=O C60H92N21O15S -7 Marvin 26.1 7 2026-09-18 -147416 InChI InChI=1S/C60H99N21O15S/c1-33(2)27-40(76-49(86)36(12-6-21-67-59(62)63)73-55(92)44-15-9-24-80(44)56(93)38(13-7-22-68-60(64)65)74-50(87)37-17-18-46(83)71-37)51(88)78-42(31-82)53(90)77-41(28-34-29-66-32-70-34)52(89)72-35(11-4-5-20-61)48(85)69-30-47(84)79-23-8-14-43(79)54(91)75-39(19-26-97-3)57(94)81-25-10-16-45(81)58(95)96/h29,32-33,35-45,82H,4-28,30-31,61H2,1-3H3,(H,66,70)(H,69,85)(H,71,83)(H,72,89)(H,73,92)(H,74,87)(H,75,91)(H,76,86)(H,77,90)(H,78,88)(H,95,96)(H4,62,63,67)(H4,64,65,68)/p-7/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H92N21O15S -7 Marvin 26.1 7 2026-09-18 -147416 InChIKey RDEHKCXWTDAMPV-SLUWFFAESA-G Marvin 26.1 7 2026-09-18 -147417 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C35H48N6O10 -4 Marvin 26.1 7 2026-09-18 -147417 InChI InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/p-4/t20-,23-,24-,25-,26-,28-,29-/m0/s1 C35H48N6O10 -4 Marvin 26.1 7 2026-09-18 -147417 InChIKey OFSHRWCWYJBWJP-NMVUUJPQSA-J Marvin 26.1 7 2026-09-18 -147418 SMILE CC(C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C29H38N5O9 -3 Marvin 26.1 7 2026-09-18 -147418 InChI InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-3/t19-,20-,21-,22-,24-/m0/s1 C29H38N5O9 -3 Marvin 26.1 7 2026-09-18 -147418 InChIKey WRNQQFNBEUKAAX-YGQNSOCVSA-K Marvin 26.1 7 2026-09-18 -147421 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C96H149N34O20S -7 Marvin 26.1 7 2026-09-18 -147421 InChI InChI=1S/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/p-7/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 C96H149N34O20S -7 Marvin 26.1 7 2026-09-18 -147421 InChIKey SVWSKJCJNAIKNH-MJZUAXFLSA-G Marvin 26.1 7 2026-09-18 -147422 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C87H141N33O19S -6 Marvin 26.1 7 2026-09-18 -147422 InChI InChI=1S/C87H147N33O19S/c1-49(2)42-60(75(130)117-63(47-121)78(133)116-62(44-51-45-100-48-106-51)77(132)107-53(21-8-10-33-89)70(125)105-46-68(123)118-38-15-26-64(118)79(134)113-59(31-41-140-3)82(137)120-40-17-28-66(120)83(138)139)115-73(128)56(24-13-36-103-86(96)97)111-80(135)65-27-16-39-119(65)81(136)58(25-14-37-104-87(98)99)112-74(129)57(29-30-67(91)122)110-72(127)54(22-11-34-101-84(92)93)108-71(126)55(23-12-35-102-85(94)95)109-76(131)61(43-50-18-5-4-6-19-50)114-69(124)52(90)20-7-9-32-88/h4-6,18-19,45,48-49,52-66,121H,7-17,20-44,46-47,88-90H2,1-3H3,(H2,91,122)(H,100,106)(H,105,125)(H,107,132)(H,108,126)(H,109,131)(H,110,127)(H,111,135)(H,112,129)(H,113,134)(H,114,124)(H,115,128)(H,116,133)(H,117,130)(H,138,139)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 C87H141N33O19S -6 Marvin 26.1 7 2026-09-18 -147422 InChIKey ZGFPLFJKWXQONA-ORCNDFFUSA-H Marvin 26.1 7 2026-09-18 -14750 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 -14750 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 -14750 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -149 SMILE C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -149 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -149 InChIKey KRCZYMFUWVJCLI-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 -149468 SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 -149468 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 -149468 InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -149469 SMILE C[C@H]([NH3+])[C@H]([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -149469 InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -149469 InChIKey KCEGBPIYGIWCDH-JGVFFNPUSA-O Marvin 26.1 7 2026-09-18 -149470 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -149470 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -149470 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 -149472 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3 2 Marvin 26.1 7 2026-09-18 -149473 SMILE C[C@@H]1[NH+]=C([O-])N[C@@H]1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 -149473 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 -149473 InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 -149480 SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -149482 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 -149482 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 -149482 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-18 -149486 SMILE COc1c(C)c2COC(=O)c2c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C\C=C(/C)CCC([O-])=O C23H26O12 -2 Marvin 26.1 7 2026-09-18 -149486 InChI InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/p-2/b9-4+/t15-,16-,17+,20-,23+/m0/s1 C23H26O12 -2 Marvin 26.1 7 2026-09-18 -149486 InChIKey BYFGTSAYQQIUCN-HGIHDBQLSA-L Marvin 26.1 7 2026-09-18 -149494 SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2S 1 Marvin 26.1 7 2026-09-18 -149498 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35O 0 Marvin 26.1 7 2026-09-18 -149499 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 -149500 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31O 0 Marvin 26.1 7 2026-09-18 -149502 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 -149504 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-18 -149504 InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-18 -149504 InChIKey MDMTUGIZSFHDIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -149506 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 -149506 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 -149506 InChIKey OVOPSQNVVWGEQG-RTCYWULBSA-M Marvin 26.1 7 2026-09-18 -149507 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 -149507 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-18 -149507 InChIKey NGFMQMUIOUSHGR-RTCYWULBSA-M Marvin 26.1 7 2026-09-18 -149509 SMILE CCOc1[nH]c2cccc(C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H19N6O3 -1 Marvin 26.1 7 2026-09-18 -149509 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-1 C24H19N6O3 -1 Marvin 26.1 7 2026-09-18 -149509 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149522 SMILE CCOc1[n-]c2cccc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 -149522 InChI InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 -149522 InChIKey QUWFWLVOMRZLER-GMQKQUAPSA-L Marvin 26.1 7 2026-09-18 -149523 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 -149523 InChI InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/p-2/t22-,23-,24+,25-,27+/m0/s1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-18 -149523 InChIKey LYKDYQVBGWTPMW-GAYSTUHSSA-L Marvin 26.1 7 2026-09-18 -149524 SMILE CCCCc1[nH]c(Cl)c(C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C24H19BrClN6O3 -1 Marvin 26.1 7 2026-09-18 -149524 InChI InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H2,28,29,30,31,33,34)/p-1 C24H19BrClN6O3 -1 Marvin 26.1 7 2026-09-18 -149524 InChIKey UKNCIPAJCXMEME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149526 SMILE CCCCc1[n-]c(Cl)c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149526 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(44)47-30-23(41)21(39)22(40)25(46-30)28(42)43)38(18)12-13-9-10-17-16(11-13)19(31)24(45-17)14-6-4-5-7-15(14)27-34-36-37-35-27/h4-7,9-11,21-23,25,30,39-41H,2-3,8,12H2,1H3,(H2,34,35,36,37,42,43)/p-2/t21-,22-,23+,25-,30-/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149526 InChIKey ZSPJGCKHEILDML-LSJIXTRLSA-L Marvin 26.1 7 2026-09-18 -149527 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149527 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-35-36-38(27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149527 InChIKey VCBGYNSJUOISSF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-18 -149528 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149528 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-36-38(35-27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-18 -149528 InChIKey BVTXDDRVQANRRF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-18 -149530 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-18 -149530 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-18 -149530 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149531 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -149531 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -149531 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-18 -149532 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-18 -149532 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-18 -149532 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149533 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-18 -149533 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-18 -149533 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-18 -149540 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 -149540 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -149540 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 -149549 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H45NO7P 0 Marvin 26.1 7 2026-09-18 -149550 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -149550 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -149550 InChIKey JAGVZTPGBCMIPN-KTEPSGLNSA-L Marvin 26.1 7 2026-09-18 -149554 SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 -149555 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 -149556 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5 -1 Marvin 26.1 7 2026-09-18 -149586 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 -149586 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 -149586 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149592 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-18 -149592 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-18 -149592 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -149593 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 -149593 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 -149593 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -149594 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-18 -149594 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-18 -149594 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -149596 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-18 -149596 InChI InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -149596 InChIKey WRPWWVNUCXQDQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -149597 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -149597 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -149597 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-18 -149611 SMILE CCCCCCCCCC[C@@H](OO)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-18 -149611 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10-11(16-15)12(13)14/h11,15H,2-10H2,1H3,(H,13,14)/p-1/t11-/m1/s1 C12H23O4 -1 Marvin 26.1 7 2026-09-18 -149611 InChIKey ZOTULBWGMSDACS-LLVKDONJSA-M Marvin 26.1 7 2026-09-18 -149616 SMILE CCCCCCCCCCCCCC[C@@H](OO)C([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 -149616 InChI InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20-19)16(17)18/h15,19H,2-14H2,1H3,(H,17,18)/p-1/t15-/m1/s1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 -149616 InChIKey IVNJLKVSGFEPKH-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 -149617 SMILE CCCCCCCCCCCC[C@@H](OO)C([O-])=O C14H27O4 -1 Marvin 26.1 7 2026-09-18 -149617 InChI InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13(18-17)14(15)16/h13,17H,2-12H2,1H3,(H,15,16)/p-1/t13-/m1/s1 C14H27O4 -1 Marvin 26.1 7 2026-09-18 -149617 InChIKey QPKAARDIEBQXBY-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 -149618 SMILE CCCCC\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -149618 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -149618 InChIKey ZBNXJJKFWACAPS-SVCKQPKZSA-M Marvin 26.1 7 2026-09-18 -149620 SMILE Oc1ccc(\C=C2\OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 -149620 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9+ C17H11O5 -1 Marvin 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2026-09-18 -149676 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -149676 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -149676 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 -149682 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H6NO8P2 -1 Marvin 26.1 7 2026-09-18 -149683 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C([O-])=O C18H15O9 -1 Marvin 26.1 7 2026-09-18 -149683 InChI InChI=1S/C18H16O9/c1-7(19)5-17(26)6-9-2-8-3-10(20)4-11(21)12(8)14(22)13(9)15(23)18(17,27)16(24)25/h2-4,20-22,26-27H,5-6H2,1H3,(H,24,25)/p-1 C18H15O9 -1 Marvin 26.1 7 2026-09-18 -149683 InChIKey VCTAIMOLJVTPNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149685 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PS 0 Marvin 26.1 7 2026-09-18 -149686 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O16PS 0 Marvin 26.1 7 2026-09-18 -149687 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O16PS 0 Marvin 26.1 7 2026-09-18 -149688 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O17PS 0 Marvin 26.1 7 2026-09-18 -149690 SMILE [O-]C(=O)[C@H](Cc1ccccc1)NC([*])=O C10H9NO3 -1 Marvin 26.1 7 2026-09-18 -149697 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-18 -149697 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-18 -149697 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-18 -149698 SMILE OC[C@H](NC([*])=O)C([O-])=O C4H5NO4 -1 Marvin 26.1 7 2026-09-18 -149699 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C25H39NO3 -2 Marvin 26.1 7 2026-09-18 -149699 InChI InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/p-2/t23-/m0/s1 C25H39NO3 -2 Marvin 26.1 7 2026-09-18 -149699 InChIKey BAHIJPSQSKWCJX-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 -149700 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C27H43NO3 -2 Marvin 26.1 7 2026-09-18 -149700 InChI InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-2/t25-/m0/s1 C27H43NO3 -2 Marvin 26.1 7 2026-09-18 -149700 InChIKey PHZQULSGYVCYNC-VWLOTQADSA-L Marvin 26.1 7 2026-09-18 -149701 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C31H39NO3 -2 Marvin 26.1 7 2026-09-18 -149701 InChI InChI=1S/C31H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,29H,2,5,8,11,14,17,23,26-27H2,1H3,(H,32,33)(H,34,35)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m0/s1 C31H39NO3 -2 Marvin 26.1 7 2026-09-18 -149701 InChIKey FUOZUQXXOVQAMJ-ZANAJQNJSA-L Marvin 26.1 7 2026-09-18 -149703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccnc1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 -149703 InChI InChI=1S/C27H39N8O17P3S/c1-27(2,21(38)24(39)31-7-5-17(36)30-8-9-56-26(40)15-4-3-6-29-10-15)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)35-14-34-18-22(28)32-13-33-23(18)35/h3-4,6,10,13-14,16,19-21,25,37-38H,5,7-9,11-12H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,28,32,33)(H2,41,42,43)/p-5/t16-,19-,20-,21+,25-/m1/s1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 -149703 InChIKey UORAOPAXZXNLTD-MJQNIGQHSA-I Marvin 26.1 7 2026-09-18 -149705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 -149705 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 -149705 InChIKey PTJTVELTWZMHPG-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -149707 SMILE [O-]C1=CC(=O)OC(=C1)c1cccnc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -149707 InChI InChI=1S/C10H7NO3/c12-8-4-9(14-10(13)5-8)7-2-1-3-11-6-7/h1-6,12H/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -149707 InChIKey HWOWEGAQDKKHDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -149708 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO3 -1 Marvin 26.1 7 2026-09-18 -149708 InChI InChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/p-1/b19-10+,20-13+ C25H30NO3 -1 Marvin 26.1 7 2026-09-18 -149708 InChIKey ZNJZUQFWKYQGPY-OPBVARBZSA-M Marvin 26.1 7 2026-09-18 -149709 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO4 -1 Marvin 26.1 7 2026-09-18 -149709 InChI InChI=1S/C25H31NO4/c1-17(7-5-8-18(2)11-13-23-25(3,4)30-23)10-12-20-21(27)15-22(29-24(20)28)19-9-6-14-26-16-19/h6,8-10,14-16,23,27H,5,7,11-13H2,1-4H3/p-1/b17-10+,18-8+/t23-/m0/s1 C25H30NO4 -1 Marvin 26.1 7 2026-09-18 -149709 InChIKey RZIYORCRADGFNA-AWVGLTPVSA-M Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2OC(O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 -149715 SMILE [*][NH2+]CC([*])=S C2H4NS 1 Marvin 26.1 7 2026-09-18 -149717 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@@H]3O)[C@H](N=C(C)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C48H74N3O37 -5 Marvin 26.1 7 2026-09-18 -149717 InChI InChI=1S/C48H79N3O37/c1-12(57)49-23-15(60)4-47(45(74)75,86-37(23)26(64)17(62)6-52)78-11-22-30(68)36(25(51-14(3)59)42(82-22)85-39-28(66)19(8-54)80-43(33(39)71)83-35-21(10-56)79-41(73)32(70)31(35)69)84-44-34(72)40(29(67)20(9-55)81-44)88-48(46(76)77)5-16(61)24(50-13(2)58)38(87-48)27(65)18(63)7-53/h15-44,52-56,60-73H,4-11H2,1-3H3,(H,49,57)(H,50,58)(H,51,59)(H,74,75)(H,76,77)/p-5/t15-,16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40-,41?,42-,43-,44-,47+,48-/m0/s1 C48H74N3O37 -5 Marvin 26.1 7 2026-09-18 -149717 InChIKey FCIROHDMPFOSFG-LAVSNGQLSA-I Marvin 26.1 7 2026-09-18 -149730 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 -149730 InChI InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 -149730 InChIKey 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InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-29(17)19(49)12(48)4-40)68-31-22(52)15(7-43)63-35(26(31)56)65-28-18(39-10(2)46)33(61-13(5-41)20(28)50)66-30-21(51)14(6-42)62-34(25(30)55)64-27-16(8-44)60-32(57)24(54)23(27)53/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/p-3/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32?,33-,34-,35-,37-/m0/s1 C37H59N2O29 -3 Marvin 26.1 7 2026-09-18 -149746 InChIKey IOAPDMZSLCJVCR-OYHBKBROSA-K Marvin 26.1 7 2026-09-18 -149759 SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -149759 InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -149759 InChIKey CDUUKBXTEOFITR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -149760 SMILE CCC([NH3+])(CO)C([O-])=O C5H11NO3 0 Marvin 26.1 7 2026-09-18 -149760 InChI InChI=1S/C5H11NO3/c1-2-5(6,3-7)4(8)9/h7H,2-3,6H2,1H3,(H,8,9)/t5-/m0/s1 C5H11NO3 0 Marvin 26.1 7 2026-09-18 -149760 InChIKey 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InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,21,23,27,29,40H,3-10,12,15,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,16-14-,19-17-,23-21-,29-27-/t40-/m1/s1 C42H74NO8P 0 Marvin 26.1 7 2026-09-18 -149769 InChIKey XLNIMUOAEAYAMC-SBGKTPPBSA-N Marvin 26.1 7 2026-09-18 -149770 SMILE CCCCCC\C=C/CCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H74NO8P 0 Marvin 26.1 7 2026-09-18 -149770 InChI InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,38H,3-10,12,15,18,20-37,41H2,1-2H3,(H,44,45)/b13-11-,16-14-,19-17-/t38-/m1/s1 C40H74NO8P 0 Marvin 26.1 7 2026-09-18 -149770 InChIKey QMZZFUUVJUZBAT-ZFKWIENVSA-N Marvin 26.1 7 2026-09-18 -150 SMILE C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 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26.1 7 2026-09-18 -155849 InChI InChI=1S/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/p-1/t6-,7-/m0/s1 C10H16N3O4 -1 Marvin 26.1 7 2026-09-18 -155849 InChIKey UGTHTQWIQKEDEH-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -155850 SMILE CC[C@H](C)[C@H](N=C([O-])CN=C([O-])C[NH3+])C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -155850 InChI InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-2/t6-,9-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -155850 InChIKey XMPXVJIDADUOQB-RCOVLWMOSA-L Marvin 26.1 7 2026-09-18 -155851 SMILE [NH3+]CC([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C9H14N3O4 -1 Marvin 26.1 7 2026-09-18 -155851 InChI InChI=1S/C9H15N3O4/c10-4-7(13)11-5-8(14)12-3-1-2-6(12)9(15)16/h6H,1-5,10H2,(H,11,13)(H,15,16)/p-1/t6-/m0/s1 C9H14N3O4 -1 Marvin 26.1 7 2026-09-18 -155851 InChIKey BUEFQXUHTUZXHR-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -155852 SMILE CSCC[C@@H](O)C([O-])=O C5H9O3S -1 Marvin 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InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -155888 InChIKey BYVVOONSAAQMKI-NMEWZTTESA-N Marvin 26.1 7 2026-09-18 -155889 SMILE C\C=C/C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-18 -155889 InChI InChI=1S/C27H31NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(18-28-27(25)32)21-13-15-22(29)16-14-21/h4-7,11-19,29H,8-10H2,1-3H3,(H2,28,31,32)/b5-4-,7-6+,17-12+,20-11+/t19-/m1/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -155889 InChIKey WEDGCCUNYOUPHX-BQACNKTJSA-N Marvin 26.1 7 2026-09-18 -15589 SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -15589 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -15589 InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-L Marvin 26.1 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C\C(C([O-])=O)=C1\CC[C@@]2(C)CCC(C)=CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -155907 InChI InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -155907 InChIKey KFDDUAXEWGCSIT-QXFGWPSGSA-M Marvin 26.1 7 2026-09-18 -155909 SMILE C\C(C([O-])=O)=C1\CC[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -155909 InChI InChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -155909 InChIKey UBTZCHHLMCBTIV-WDHFGGHWSA-M Marvin 26.1 7 2026-09-18 -155910 SMILE CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C14H20O2 0 Marvin 26.1 7 2026-09-18 -155910 InChI InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12+,14-/m1/s1 C14H20O2 0 Marvin 26.1 7 2026-09-18 -155910 InChIKey IIQOUDJDCRTCJY-MBNYWOFBSA-N Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -155932 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18P -1 Marvin 26.1 7 2026-09-18 -155933 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 -15594 SMILE CCCC(C(O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -15594 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5 -2 Marvin 26.1 7 2026-09-18 -15594 InChIKey LOLHYFQEDPGSHZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -15597 SMILE [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 -15597 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 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CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 -156082 InChI InChI=1S/C22H32O6/c1-2-3-4-5-6-10-15-20(27-25)16-11-7-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3-4,6-13,16-17,20-21,25-26H,2,5,14-15,18-19H2,1H3,(H,23,24)/p-1/b4-3-,8-7-,10-6-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 -156082 InChIKey LWOCSKALTQGXLZ-VDBKHXQVSA-M Marvin 26.1 7 2026-09-18 -156085 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO7 1 Marvin 26.1 7 2026-09-18 -156086 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 -156087 SMILE OC(c1ccccc1)c1ccccc1 C13H12O 0 Marvin 26.1 7 2026-09-18 -156087 InChI InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H C13H12O 0 Marvin 26.1 7 2026-09-18 -156087 InChIKey QILSFLSDHQAZET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -156100 SMILE CC\C=C\C=O C5H8O 0 Marvin 26.1 7 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InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13-/t36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-18 -156345 InChIKey BRYOYMHQKFZILR-MRDDHZETSA-N Marvin 26.1 7 2026-09-18 -156346 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-18 -156346 InChI InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 -156346 InChIKey HYHJAMQARBFCBV-RXBPMRIASA-N Marvin 26.1 7 2026-09-18 -156347 SMILE CCCCC(C)OC(=O)c1ccccc1 C13H18O2 0 Marvin 26.1 7 2026-09-18 -156347 InChI InChI=1S/C13H18O2/c1-3-4-8-11(2)15-13(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3 C13H18O2 0 Marvin 26.1 7 2026-09-18 -156347 InChIKey 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InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/p-5/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1 C36H54N3O27 -5 Marvin 26.1 7 2026-09-18 -156407 InChIKey QDVVSMLRZUPDCM-NQXGSQGUSA-I Marvin 26.1 7 2026-09-18 -156409 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)cc(O)c2C(=O)O1 C25H34O4 0 Marvin 26.1 7 2026-09-18 -156409 InChI InChI=1S/C25H34O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21-14-19(5)29-25(28)24(21)23(27)15-22(20)26/h8,10,12,15,19,26-27H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-/m1/s1 C25H34O4 0 Marvin 26.1 7 2026-09-18 -156409 InChIKey SEDUMZIDOXQAEK-NDHADCBJSA-N Marvin 26.1 7 2026-09-18 -156410 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CC[C@@H]3OC3(C)C)c(O)cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-18 -156410 InChI InChI=1S/C25H34O5/c1-15(7-6-8-16(2)10-12-22-25(4,5)30-22)9-11-18-19-13-17(3)29-24(28)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-27H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 -156410 InChIKey XTABYFFFAONWLS-YDIHSEQDSA-N Marvin 26.1 7 2026-09-18 -156411 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-18 -156411 InChI InChI=1S/C25H34O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-20,26-27H,6-11H2,1-5H3/t13-,18+,19+,20+,24+,25+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 -156411 InChIKey LUDRFZYCQUZPEW-VAVZLDKJSA-N Marvin 26.1 7 2026-09-18 -156412 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H32O5 0 Marvin 26.1 7 2026-09-18 -156412 InChI InChI=1S/C25H32O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-19,26H,6-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 -156412 InChIKey CFWQLQINZAVWGP-IZCXAEKASA-N Marvin 26.1 7 2026-09-18 -156413 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)C=C[C@]45C)Oc3cc(O)c2C(=O)O1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -156413 InChI InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -156413 InChIKey KSQRSKKEHRYRCT-IZCXAEKASA-N Marvin 26.1 7 2026-09-18 -156414 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O6 0 Marvin 26.1 7 2026-09-18 -156414 InChI InChI=1S/C25H30O6/c1-12-21(28)19-13-10-17-24(4)8-7-18(27)23(2,3)16(24)6-9-25(17,5)31-15(13)11-14(26)20(19)22(29)30-12/h7-8,11-12,16-17,21,26,28H,6,9-10H2,1-5H3/t12-,16+,17+,21+,24+,25+/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 -156414 InChIKey ZQEZDIWZMVYYDQ-FCGGSIJASA-N Marvin 26.1 7 2026-09-18 -156415 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H34O6 0 Marvin 26.1 7 2026-09-18 -156415 InChI InChI=1S/C25H34O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-20,26-28H,6-9,11H2,1-5H3/t12-,17+,18+,19+,20+,24+,25-/m1/s1 C25H34O6 0 Marvin 26.1 7 2026-09-18 -156415 InChIKey YMGGKEHLQJSJSU-CJVWRCMMSA-N Marvin 26.1 7 2026-09-18 -156416 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H32O6 0 Marvin 26.1 7 2026-09-18 -156416 InChI InChI=1S/C25H32O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-18,20,26,28H,6-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H32O6 0 Marvin 26.1 7 2026-09-18 -156416 InChIKey FWXJBWSYMUZVRM-GIOGGLKRSA-N Marvin 26.1 7 2026-09-18 -156417 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@@](C)(Oc3cc(O)c2C(=O)O1)[C@@H](O)C[C@H]1C(C)(C)C(=O)C=C[C@]41C C25H30O6 0 Marvin 26.1 7 2026-09-18 -156417 InChI InChI=1S/C25H30O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h6-7,10,12,17-18,20,26,28H,8-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 -156417 InChIKey AUYPZMROTWAQMT-GIOGGLKRSA-N Marvin 26.1 7 2026-09-18 -156418 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O7 0 Marvin 26.1 7 2026-09-18 -156418 InChI InChI=1S/C25H30O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-16,18,21,26,28-29H,8,10H2,1-5H3/t11-,15+,16+,18+,21+,24+,25-/m1/s1 C25H30O7 0 Marvin 26.1 7 2026-09-18 -156418 InChIKey KCLJXKIILUZVBN-WREWNJFMSA-N Marvin 26.1 7 2026-09-18 -15642 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -15642 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -15642 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 -156420 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O C27H32O8 0 Marvin 26.1 7 2026-09-18 -156420 InChI InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1 C27H32O8 0 Marvin 26.1 7 2026-09-18 -156420 InChIKey DYQKBALSPZQWQD-FWEFFTEASA-N Marvin 26.1 7 2026-09-18 -156439 SMILE CC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156439 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156439 InChIKey LYNVNYDEQMMNMZ-KPOKFQMXSA-I Marvin 26.1 7 2026-09-18 -156440 SMILE CCC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156440 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-13,15,18-20,24,35-36H,2,5-11H2,1,3-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156440 InChIKey AFGOUAJMIYVFTF-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 -156457 SMILE CCCC(CCC)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156457 InChI InChI=1S/C29H50N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,38-39H,5-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156457 InChIKey UCIOSJWVYJWBEO-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 -156458 SMILE CCC\C(=C/CC)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156458 InChI InChI=1S/C29H48N7O17P3S/c1-5-7-17(8-6-2)28(41)57-12-11-31-19(37)9-10-32-26(40)23(39)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-22(52-54(42,43)44)21(38)27(51-18)36-16-35-20-24(30)33-15-34-25(20)36/h7,15-16,18,21-23,27,38-39H,5-6,8-14H2,1-4H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b17-7+/t18-,21-,22-,23+,27-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -156458 InChIKey HEDYLZWFAMEVGS-YKJSIDGYSA-I Marvin 26.1 7 2026-09-18 -156459 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H38O6 0 Marvin 26.1 7 2026-09-18 -156459 InChI InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O6 0 Marvin 26.1 7 2026-09-18 -156459 InChIKey GUSKPTPZRRTGAQ-IGZQQFENSA-N Marvin 26.1 7 2026-09-18 -156460 SMILE C[C@H]1CC[C@@H]2[C@](CO)(C=CC(=O)OC2(C)C)[C@]11C[C@]2(C)[C@@H](C)[C@@H]3[C@@H]4O[C@]2(O[C@]4(C)OC3=O)O1 C25H34O8 0 Marvin 26.1 7 2026-09-18 -156460 InChI InChI=1S/C25H34O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,13-15,17-18,26H,7-8,11-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22?,23+,24-,25+/m0/s1 C25H34O8 0 Marvin 26.1 7 2026-09-18 -156460 InChIKey SWGQNGCZUALAAZ-CZYKIAKUSA-N Marvin 26.1 7 2026-09-18 -156461 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3 -2 Marvin 26.1 7 2026-09-18 -156462 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 -156463 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-18 -156463 InChI InChI=1S/C13H21N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H3-,14,15,21,22,23,24,25,26)/p-1/t6-,8-,9-,12-/m1/s1 C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-18 -156463 InChIKey PNODMPNXTCNTCY-WOUKDFQISA-M Marvin 26.1 7 2026-09-18 -156464 SMILE C[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O5 -1 Marvin 26.1 7 2026-09-18 -156464 InChI InChI=1S/C25H34O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-18 -156464 InChIKey YBYNSKQXIRSCQF-CQOOHDILSA-M Marvin 26.1 7 2026-09-18 -156465 SMILE C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H35O5 -1 Marvin 26.1 7 2026-09-18 -156465 InChI InChI=1S/C25H36O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16-17,26H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,17-,23+,24-,25-/m0/s1 C25H35O5 -1 Marvin 26.1 7 2026-09-18 -156465 InChIKey IPYDBSMFYHWPBT-ACHAHUHRSA-M Marvin 26.1 7 2026-09-18 -156474 SMILE 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Marvin 26.1 7 2026-09-18 -166821 InChI InChI=1S/C9H14N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,13H,4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t6-,8-/m1/s1 C9H9N3O13P3 -5 Marvin 26.1 7 2026-09-18 -166821 InChIKey DGUQXKKDZHTKIE-HTRCEHHLSA-I Marvin 26.1 7 2026-09-18 -166827 SMILE NC(=O)CNc1ncnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H14N6O6P -1 Marvin 26.1 7 2026-09-18 -16683 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 -16683 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 -16683 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -166835 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -166835 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -166835 InChIKey YUGCAAVRZWBXEQ-FMCTZRJNSA-N Marvin 26.1 7 2026-09-18 -166836 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -166836 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -166836 InChIKey UCTLRSWJYQTBFZ-XMVWLVNMSA-N Marvin 26.1 7 2026-09-18 -166866 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C11H21N3O3S 2 Marvin 26.1 7 2026-09-18 -166867 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/CCCC[C@H]([NH2+][*])C([*])=O C11H21N3O2S 2 Marvin 26.1 7 2026-09-18 -166868 SMILE 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InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 -16688 InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-18 -16689 SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -16689 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -16689 InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -166900 SMILE CCCC([O-])=NCCc1ccc(O)cc1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 -166900 InChI InChI=1S/C12H17NO2/c1-2-3-12(15)13-9-8-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,13,15)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 -166900 InChIKey UCELBUIXQQYTKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -166901 SMILE CCCCCC(O)=NCCc1ccc(O)cc1 C14H21NO2 0 Marvin 26.1 7 2026-09-18 -166901 InChI InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) C14H21NO2 0 Marvin 26.1 7 2026-09-18 -166901 InChIKey OOAYUBIIDJANMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -166902 SMILE [NH3+]CC(O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 -166902 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 -166902 InChIKey SFLSHLFXELFNJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -166912 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 -166912 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 -166912 InChIKey GLVWZDCWCRWVFM-BJLOMENOSA-K Marvin 26.1 7 2026-09-18 -166918 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2 -2 Marvin 26.1 7 2026-09-18 -16692 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2 3 Marvin 26.1 7 2026-09-18 -166921 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 -166922 SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2 -2 Marvin 26.1 7 2026-09-18 -16694 SMILE OC[C@@H]1CC=C(O)C(=O)[C@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-18 -16694 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1 C7H10O4 0 Marvin 26.1 7 2026-09-18 -16694 InChIKey JJEJEUFVVGEVHG-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -166969 SMILE C[C@@H]1O[C@@H](OCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)C[C@H]1O C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-18 -166969 InChI InChI=1S/C32H52N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h4,6,15-20,24-26,30-31,40-41,44-45H,5,7-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b6-4+/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1 C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-18 -166969 InChIKey POHOGCSKCVODEW-BHXKPVSNSA-I Marvin 26.1 7 2026-09-18 -166973 SMILE C[C@H](CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166973 InChI InChI=1S/C45H67N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h9-10,12-13,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-8,11,14-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166973 InChIKey NQNMAMRMBCYUJB-XOGJWDHUSA-I Marvin 26.1 7 2026-09-18 -166974 SMILE C[C@H](CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166974 InChI InChI=1S/C45H65N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h8-10,12-14,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-7,11,15-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/b14-8+/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166974 InChIKey ULAHBGLKYQKMTI-VSHRVGAASA-I Marvin 26.1 7 2026-09-18 -166976 SMILE C[C@H](CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166976 InChI InChI=1S/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166976 InChIKey JCDSEEFGQRURNN-LRZHQNEJSA-I Marvin 26.1 7 2026-09-18 -166977 SMILE C[C@H](CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166977 InChI InChI=1S/C43H61N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-8,10-12,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,9,13-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/b12-8+/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-18 -166977 InChIKey VTPJEYVOLSJKNB-GDHXFCNSSA-I Marvin 26.1 7 2026-09-18 -166978 SMILE C[C@@H](O)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -166978 InChI InChI=1S/C30H52N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -166978 InChIKey HBIUUUAGZIBYQB-JOQFVOQGSA-I Marvin 26.1 7 2026-09-18 -166979 SMILE C[C@@H](O)CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -166979 InChI InChI=1S/C30H50N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h7,9,16-19,23-25,29,38,41-42H,4-6,8,10-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b9-7+/t18-,19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -166979 InChIKey GWQFBUOTIWHOCA-MXZPXWEMSA-I Marvin 26.1 7 2026-09-18 -16698 SMILE NC#N CH2N2 0 Marvin 26.1 7 2026-09-18 -16698 InChI InChI=1S/CH2N2/c2-1-3/h2H2 CH2N2 0 Marvin 26.1 7 2026-09-18 -16698 InChIKey XZMCDFZZKTWFGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -166980 SMILE CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -166980 InChI InChI=1S/C28H46N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h7-8,15-17,21-23,27,38-39H,4-6,9-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b8-7+/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -166980 InChIKey PWHBHJPLLWGXPL-YSSUZGETSA-I Marvin 26.1 7 2026-09-18 -166981 SMILE C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 -166981 InChI InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/p-1/t13-,14+,18-,19-,22-/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 -166981 InChIKey YRHZEQFAUQVVIS-FAVIALCLSA-M Marvin 26.1 7 2026-09-18 -166982 SMILE C[C@H](CCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C32H41N6O13P 0 Marvin 26.1 7 2026-09-18 -166982 InChI InChI=1S/C32H41N6O13P/c1-16(47-32-21(39)11-22(17(2)48-32)50-31(43)19-12-34-20-9-5-4-8-18(19)20)7-3-6-10-24(40)51-52(44,45)46-13-23-26(41)27(42)30(49-23)38-15-37-25-28(33)35-14-36-29(25)38/h4-5,8-9,12,14-17,21-23,26-27,30,32,34,39,41-42H,3,6-7,10-11,13H2,1-2H3,(H,44,45)(H2,33,35,36)/t16-,17+,21-,22-,23-,26-,27-,30-,32-/m1/s1 C32H41N6O13P 0 Marvin 26.1 7 2026-09-18 -166982 InChIKey FSZCUKZJWUKCBV-MNMXCXDCSA-N Marvin 26.1 7 2026-09-18 -166983 SMILE C[C@H](CCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C34H45N6O13P 0 Marvin 26.1 7 2026-09-18 -166983 InChI InChI=1S/C34H45N6O13P/c1-18(49-34-23(41)13-24(19(2)50-34)52-33(45)21-14-36-22-11-8-7-10-20(21)22)9-5-3-4-6-12-26(42)53-54(46,47)48-15-25-28(43)29(44)32(51-25)40-17-39-27-30(35)37-16-38-31(27)40/h7-8,10-11,14,16-19,23-25,28-29,32,34,36,41,43-44H,3-6,9,12-13,15H2,1-2H3,(H,46,47)(H2,35,37,38)/t18-,19+,23-,24-,25-,28-,29-,32-,34-/m1/s1 C34H45N6O13P 0 Marvin 26.1 7 2026-09-18 -166983 InChIKey PLRIDSQINZKIPR-NVBWPLLWSA-N Marvin 26.1 7 2026-09-18 -166984 SMILE C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C24H32NO7 -1 Marvin 26.1 7 2026-09-18 -166984 InChI InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)/p-1/t15-,16+,20-,21-,24-/m1/s1 C24H32NO7 -1 Marvin 26.1 7 2026-09-18 -166984 InChIKey VGNCAEIQHDZOLI-JTCUFRKPSA-M Marvin 26.1 7 2026-09-18 -166985 SMILE CCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H30N5O8P 0 Marvin 26.1 7 2026-09-18 -166985 InChI InChI=1S/C19H30N5O8P/c1-2-3-4-5-6-7-8-13(25)32-33(28,29)30-9-12-15(26)16(27)19(31-12)24-11-23-14-17(20)21-10-22-18(14)24/h10-12,15-16,19,26-27H,2-9H2,1H3,(H,28,29)(H2,20,21,22)/t12-,15-,16-,19-/m1/s1 C19H30N5O8P 0 Marvin 26.1 7 2026-09-18 -166985 InChIKey ACFJGALADOEHQX-BGIGGGFGSA-N Marvin 26.1 7 2026-09-18 -16699 SMILE OC[C@@H](O)CC(=O)C([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-18 -16699 InChI InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-18 -16699 InChIKey UQIGQRSJIKIPKZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -166995 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -166995 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -166995 InChIKey ZNEIIZNXGCIAAL-WILLDVSMSA-N Marvin 26.1 7 2026-09-18 -166996 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 -166996 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 -166996 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 -166997 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 -166997 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 -166997 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-18 -166998 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C33H56NO7 1 Marvin 26.1 7 2026-09-18 -166998 InChI InChI=1S/C33H55NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h17-30,34-38H,5-16H2,1-4H3/p+1/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-/m0/s1 C33H56NO7 1 Marvin 26.1 7 2026-09-18 -166998 InChIKey JDRMNHOIHYWSFN-UGSFAPCESA-O Marvin 26.1 7 2026-09-18 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InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 -16704 InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -167046 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18P -1 Marvin 26.1 7 2026-09-18 -167047 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16P -1 Marvin 26.1 7 2026-09-18 -167049 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 -167051 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -167051 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -167051 InChIKey UJXBXUSHOWRLIG-FZUJBOGNSA-L Marvin 26.1 7 2026-09-18 -167052 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -167052 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -167052 InChIKey DKHMHRQWWQWLAI-JDXLUNHGSA-K Marvin 26.1 7 2026-09-18 -167058 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167058 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167058 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-18 -167059 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167059 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167059 InChIKey MHYJAWUBQZNCMM-OQKZBKOQSA-I Marvin 26.1 7 2026-09-18 -16706 SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-18 -16706 InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-18 -16706 InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -16708 SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-18 -16708 InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-18 -16708 InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -16709 SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-18 -16709 InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-18 -16709 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167096 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167096 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167096 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-18 -167100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167100 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -167100 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-18 -167101 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -167101 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -167101 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-18 -167102 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167102 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167102 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-18 -167103 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -167103 InChI 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InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,32+,33+,34+,35-,36+/m0/s1 C36H55O11 -1 Marvin 26.1 7 2026-09-18 -167135 InChIKey HLXPBKFHRUAJIQ-WMNZDZEASA-M Marvin 26.1 7 2026-09-18 -167136 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O5 -1 Marvin 26.1 7 2026-09-18 -167136 InChI InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 C30H45O5 -1 Marvin 26.1 7 2026-09-18 -167136 InChIKey MQUFAARYGOUYEV-UAWZMHPWSA-M Marvin 26.1 7 2026-09-18 -167137 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H56O10 0 Marvin 26.1 7 2026-09-18 -167137 InChI InChI=1S/C36H56O10/c1-31(2)13-14-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)20(15-31)19-7-8-23-32(3)11-10-24(39)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-25(36)40/h7,18,20-29,37,39-43H,8-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,32-,33-,34+,35+,36+/m0/s1 C36H56O10 0 Marvin 26.1 7 2026-09-18 -167137 InChIKey ZVZVUYATPFOSIP-GTECIAEHSA-N Marvin 26.1 7 2026-09-18 -167138 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-18 -167138 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-18 -167138 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-18 -167139 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 -167139 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 -167139 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-18 -167140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -167140 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -167140 InChIKey WZXSCLOEBAZOTJ-AIXVZFPVSA-K Marvin 26.1 7 2026-09-18 -167141 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@@H](O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 -167141 InChI 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Marvin 26.1 7 2026-09-18 -167197 InChIKey VXKQSRPQKITLKD-OOMRTMTCSA-J Marvin 26.1 7 2026-09-18 -167198 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([*])=O)O[C@@H]([*])[C@@H]3O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)[C@H]2O)C(=O)N1 C43H53N16O33P5 -4 Marvin 26.1 7 2026-09-18 -16723 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 -16723 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 -16723 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -16724 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -16724 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -16724 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -16727 SMILE [O-]C(=O)\C=C/C(=O)CC(=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 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0 Marvin 26.1 7 2026-09-18 -16731 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ C9H8O 0 Marvin 26.1 7 2026-09-18 -16731 InChIKey KJPRLNWUNMBNBZ-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 -167322 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C14H27N5O6 2 Marvin 26.1 7 2026-09-18 -167323 SMILE CC1(C)C[C@H]2[C@@H]1CC[C@](C)(O)[C@H]1CC[C@]21C C15H26O 0 Marvin 26.1 7 2026-09-18 -167323 InChI InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -167323 InChIKey CPLGPDHGFNXBOA-JVSQWTDWSA-N Marvin 26.1 7 2026-09-18 -167324 SMILE C[C@@H]1CC[C@@H](C(C)(C)O)[C@]11CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 -167324 InChI InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -167324 InChIKey XDVDHFJMCJWDPI-VNHYZAJKSA-N Marvin 26.1 7 2026-09-18 -16737 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-18 -16737 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-18 -16737 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167379 SMILE C[C@H]1CC[C@H]2[C@H]1CC(C)(C)C\C2=C(\C)CO C15H26O 0 Marvin 26.1 7 2026-09-18 -167379 InChI InChI=1S/C15H26O/c1-10-5-6-12-13(10)7-15(3,4)8-14(12)11(2)9-16/h10,12-13,16H,5-9H2,1-4H3/b14-11+/t10-,12-,13-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -167379 InChIKey DJBXKQSFHIRXRM-JRYBIPSHSA-N Marvin 26.1 7 2026-09-18 -16738 SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -16738 InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -16738 InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167380 SMILE CC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-18 -167380 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -167380 InChIKey LOWGZUQIXFZBPD-KYEXWDHISA-N Marvin 26.1 7 2026-09-18 -167381 SMILE C[C@@H]1CC[C@@H]2C1=CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-18 -167381 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h9-11,13H,5-8H2,1-4H3/t10-,11+,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -167381 InChIKey FCQGZOYPTSMOOM-NDPMZMCLSA-N Marvin 26.1 7 2026-09-18 -167385 SMILE Cc1c(O)cc(O)c(C([O-])=O)c1CO C9H9O5 -1 Marvin 26.1 7 2026-09-18 -167385 InChI InChI=1S/C9H10O5/c1-4-5(3-10)8(9(13)14)7(12)2-6(4)11/h2,10-12H,3H2,1H3,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -167385 InChIKey FNQLRCIVBGMHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1O C24H32O4 0 Marvin 26.1 7 2026-09-18 -167386 InChI InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+ C24H32O4 0 Marvin 26.1 7 2026-09-18 -167386 InChIKey HKULYCOWDDIJCV-JTCWOHKRSA-N Marvin 26.1 7 2026-09-18 -167389 SMILE C\C(CC\C=C(/C)CCC([O-])=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1O C21H25O6 -1 Marvin 26.1 7 2026-09-18 -167389 InChI InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)/p-1/b12-7+,13-6+ C21H25O6 -1 Marvin 26.1 7 2026-09-18 -167389 InChIKey LFMVGCLSSWANEO-GTAKWKLUSA-M Marvin 26.1 7 2026-09-18 -16739 SMILE [O-]C(=O)c1ccco1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 -16739 InChI InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 -16739 InChIKey SMNDYUVBFMFKNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167390 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC([O-])=O C22H27O6 -1 Marvin 26.1 7 2026-09-18 -167390 InChI InChI=1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/p-1/b13-8+,14-7+ C22H27O6 -1 Marvin 26.1 7 2026-09-18 -167390 InChIKey NEGCNVRPGPHOAR-CCLLZULESA-M Marvin 26.1 7 2026-09-18 -16744 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 -16744 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 -16744 InChIKey LCXMRSLFWMMCAS-WRJHFWDFSA-N Marvin 26.1 7 2026-09-18 -167445 SMILE C[C@@H]1O[C@@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5 2 Marvin 26.1 7 2026-09-18 -167446 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167446 InChI InChI=1S/C43H62N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-10,21-22,28,34,36-37,41,53-55H,7-8,11-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167446 InChIKey ZISNXSVFWCUBME-JYPJTZHNSA-H Marvin 26.1 7 2026-09-18 -167447 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167447 InChI InChI=1S/C38H54N7O21P3S/c1-19(6-8-21-28(48)26-22(14-61-37(26)52)20(2)30(21)60-5)7-9-25(47)70-13-12-40-24(46)10-11-41-35(51)32(50)38(3,4)16-63-69(58,59)66-68(56,57)62-15-23-31(65-67(53,54)55)29(49)36(64-23)45-18-44-27-33(39)42-17-43-34(27)45/h6,17-18,23,29,31-32,36,48-50H,7-16H2,1-5H3,(H,40,46)(H,41,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-6/b19-6+/t23-,29-,31-,32+,36-/m1/s1 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167447 InChIKey RZGVYPYOUBIPOV-NMQLJLOUSA-H Marvin 26.1 7 2026-09-18 -167448 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C25H48O12P -1 Marvin 26.1 7 2026-09-18 -167448 InChI InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1 C25H48O12P -1 Marvin 26.1 7 2026-09-18 -167448 InChIKey NUDRHGDMWNFXMD-OAOCPRPWSA-M Marvin 26.1 7 2026-09-18 -167452 SMILE C[C@@H](O)C\C=C\CCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C21H36NO4 -1 Marvin 26.1 7 2026-09-18 -167452 InChI InChI=1S/C21H37NO4/c1-19(23)15-11-9-7-5-3-2-4-6-8-10-12-16-20(24)22-18-14-13-17-21(25)26/h9,11-12,16,19,23H,2-8,10,13-15,17-18H2,1H3,(H,22,24)(H,25,26)/p-1/b11-9+,16-12+/t19-/m1/s1 C21H36NO4 -1 Marvin 26.1 7 2026-09-18 -167452 InChIKey OFAIMODNBSGXLZ-YJLSBPSSSA-M Marvin 26.1 7 2026-09-18 -167453 SMILE C[C@@H](O)C\C=C\CCCCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C23H40NO4 -1 Marvin 26.1 7 2026-09-18 -167453 InChI InChI=1S/C23H41NO4/c1-21(25)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(26)24-20-16-15-19-23(27)28/h11,13-14,18,21,25H,2-10,12,15-17,19-20H2,1H3,(H,24,26)(H,27,28)/p-1/b13-11+,18-14+/t21-/m1/s1 C23H40NO4 -1 Marvin 26.1 7 2026-09-18 -167453 InChIKey SHJUILIXISHHRJ-CSTGAESGSA-M Marvin 26.1 7 2026-09-18 -167454 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 -167454 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 -167454 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-18 -167456 SMILE C[C@H](O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H13NO4 -2 Marvin 26.1 7 2026-09-18 -167456 InChI InChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/t8-,10-/m0/s1 C12H13NO4 -2 Marvin 26.1 7 2026-09-18 -167456 InChIKey IIRJJZHHNGABMQ-WPRPVWTQSA-L Marvin 26.1 7 2026-09-18 -16746 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 -16746 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 -16746 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167462 SMILE CC[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -167463 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -167463 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -167463 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167464 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-18 -167464 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-18 -167464 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-18 -167465 SMILE COc1cc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)ccc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-18 -167465 InChI InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-18 -167465 InChIKey JXFZHMCSCYADIX-XVNBXDOJSA-M Marvin 26.1 7 2026-09-18 -167466 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H16N4O9 -2 Marvin 26.1 7 2026-09-18 -167466 InChI InChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/p-2/t4-,5+,8+,9+,12+/m0/s1 C13H16N4O9 -2 Marvin 26.1 7 2026-09-18 -167466 InChIKey XNKLTOHYNRQCLJ-ZZZDFHIKSA-L Marvin 26.1 7 2026-09-18 -167467 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 -167467 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 -167467 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-18 -167468 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -167468 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(46-69)81-67)82-66-63(73)62(72)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62+,63+,64-,65+,66-,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -167468 InChIKey WQMUJTCEWOGKHQ-ZXWKMAPNSA-L Marvin 26.1 7 2026-09-18 -167469 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 -167469 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 -167469 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-18 -167470 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -167470 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -167470 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-18 -167471 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -167471 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-72-68(83)69(64(79)61(47-76)90-72)92-73-70(66(81)63(78)60(46-75)91-73)93-71-67(82)65(80)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69+,70+,71-,72-,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -167471 InChIKey NIYYKFGGDBVUEX-LLHSJKRMSA-L Marvin 26.1 7 2026-09-18 -167472 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 -167472 InChI InChI=1S/C79H132O26P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-96-106(92,93)105-107(94,95)104-77-72(91)73(67(86)63(48-82)98-77)101-78-75(70(89)66(85)61(46-80)99-78)103-79-74(69(88)65(84)62(47-81)100-79)102-76-71(90)68(87)64(83)60(13)97-76/h24,26,28,30,32,34,36,38,40,42,44,60-91H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,92,93)(H,94,95)/p-2/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t60-,61+,62+,63+,64-,65+,66+,67-,68+,69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+/m0/s1 C79H130O26P2 -2 Marvin 26.1 7 2026-09-18 -167472 InChIKey ACQGDWIIHAHMOT-LMARRCNHSA-L Marvin 26.1 7 2026-09-18 -167476 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 -167476 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 -167476 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-18 -167477 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H28N2O16P -5 Marvin 26.1 7 2026-09-18 -167477 InChI InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-5/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H28N2O16P -5 Marvin 26.1 7 2026-09-18 -167477 InChIKey XQLZNTOJYKUHKQ-NNRGKNABSA-I Marvin 26.1 7 2026-09-18 -167478 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -167478 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -167478 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 -167479 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -167479 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -167479 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 -167480 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -167480 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -167480 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 -167487 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -167487 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -167487 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-18 -167488 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C=O)C1 C20H30O 0 Marvin 26.1 7 2026-09-18 -167488 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,4)10-5-11-20(17,18)13-21/h6,13-14,18H,5,7-12H2,1-4H3/t18-,20-/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -167488 InChIKey DXZVYKQSBOZWKK-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 -167490 SMILE C[NH2+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 -167490 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 -167490 InChIKey QZIWDCLHLOADPK-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -167491 SMILE C[NH2+][C@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 -167491 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m1/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 -167491 InChIKey QZIWDCLHLOADPK-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -167492 SMILE Oc1ccc2C[C@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-18 -167492 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m0/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-18 -167492 InChIKey HFMTZGXVYGDMEC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -167493 SMILE Oc1ccc2C[C@@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-18 -167493 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m1/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-18 -167493 InChIKey HFMTZGXVYGDMEC-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -167496 SMILE CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)[CH-]1 C20H29O -1 Marvin 26.1 7 2026-09-18 -167496 InChI InChI=1S/C20H29O/c1-13(2)15-11-14-7-8-17-19(3,4)9-6-10-20(17,5)18(14)16(21)12-15/h11-13,17H,6-10H2,1-5H3/q-1/t17-,20-/m0/s1 C20H29O -1 Marvin 26.1 7 2026-09-18 -167496 InChIKey VVOYUEITWRFPSA-PXNSSMCTSA-N Marvin 26.1 7 2026-09-18 -16750 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -16750 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -16750 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -16751 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -16751 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -16751 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-18 -167511 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC4=C(C)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 -167511 InChI InChI=1S/C25H40/c1-15(2)17-9-10-23(4)11-12-24(5)13-18-16(3)7-8-19(18)25(6)14-20(25)22(24)21(17)23/h15,17,19-22H,7-14H2,1-6H3/t17-,19-,20-,21+,22+,23+,24-,25+/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -167511 InChIKey LJBOQHBHJKFMQV-OMNLMRHKSA-N Marvin 26.1 7 2026-09-18 -167512 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O3 -1 Marvin 26.1 7 2026-09-18 -167512 InChI InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1 C25H37O3 -1 Marvin 26.1 7 2026-09-18 -167512 InChIKey IVOQOKYIPJPDKP-LQAIXYHKSA-M Marvin 26.1 7 2026-09-18 -167513 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O)C([O-])=O C25H34O4 -2 Marvin 26.1 7 2026-09-18 -167513 InChI InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/p-2/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-18 -167513 InChIKey VHYIXEUPLWPJOV-JZHZUCQKSA-L Marvin 26.1 7 2026-09-18 -167514 SMILE CC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O4 -1 Marvin 26.1 7 2026-09-18 -167514 InChI InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/p-1/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1 C25H37O4 -1 Marvin 26.1 7 2026-09-18 -167514 InChIKey HOJAIZSMUNKBJQ-SXFKLJQYSA-M Marvin 26.1 7 2026-09-18 -167518 SMILE CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 -167518 InChI InChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -167518 InChIKey KZVSASHATZZHHJ-SBISLLLRSA-N Marvin 26.1 7 2026-09-18 -167519 SMILE CC(C)[C@@H]1CC[C@]2(CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 -167519 InChI InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 -167519 InChIKey XXBPHKHKRDOYCF-JSCOTLTNSA-M Marvin 26.1 7 2026-09-18 -167525 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-18 -167525 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54+/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-18 -167525 InChIKey GZIVPMFXRVKOKZ-AZNKRKKUSA-L Marvin 26.1 7 2026-09-18 -16753 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 -16753 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 -16753 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -167541 SMILE CCCCC(O)CCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167541 InChI InChI=1S/C12H24O3/c1-2-3-8-11(13)9-6-4-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167541 InChIKey PPHSOXADSWJILD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167542 SMILE CCC(O)CCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167542 InChI InChI=1S/C12H24O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167542 InChIKey GBMPJGRZJKHERD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167543 SMILE CCCC(O)CCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167543 InChI InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -167543 InChIKey XKNUGGWMUJBFJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167544 SMILE CCCCCC(O)CCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167544 InChI InChI=1S/C14H28O3/c1-2-3-7-10-13(15)11-8-5-4-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167544 InChIKey KRUIJHPTWXBHHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167545 SMILE CCCCC(O)CCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167545 InChI InChI=1S/C14H28O3/c1-2-3-10-13(15)11-8-6-4-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167545 InChIKey WWQJYRLZAYKMGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167546 SMILE CCC(O)CCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167546 InChI InChI=1S/C14H28O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167546 InChIKey CNFJMOLKOFPBNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167547 SMILE CCCC(O)CCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167547 InChI InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -167547 InChIKey DMCZWEUMVOFXBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167548 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12 C25H38O3 0 Marvin 26.1 7 2026-09-18 -167548 InChI InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25+/m0/s1 C25H38O3 0 Marvin 26.1 7 2026-09-18 -167548 InChIKey PLWMYIADTRHIMY-BNFAVABNSA-N Marvin 26.1 7 2026-09-18 -167549 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1 C24H34O2 0 Marvin 26.1 7 2026-09-18 -167549 InChI InChI=1S/C24H34O2/c1-3-21(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-23(25)20-24(26)19-22/h3,5,7,9,11,13,15,18-20,25-26H,4,6,8,10,12,14,16-17H2,1-2H3/b7-5-,11-9+,15-13-,21-3+ C24H34O2 0 Marvin 26.1 7 2026-09-18 -167549 InChIKey IBTUEOUYYLIJLK-LOFTVMHWSA-N Marvin 26.1 7 2026-09-18 -167551 SMILE C\C=C(\CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1)C([O-])=O C24H31O4 -1 Marvin 26.1 7 2026-09-18 -167551 InChI InChI=1S/C24H32O4/c1-2-21(24(27)28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h2-3,5,7,9,11,13,17-19,25-26H,4,6,8,10,12,14-16H2,1H3,(H,27,28)/p-1/b5-3-,9-7+,13-11-,21-2- C24H31O4 -1 Marvin 26.1 7 2026-09-18 -167551 InChIKey KNXPXXWZSYPYFN-VQJZLJOXSA-M Marvin 26.1 7 2026-09-18 -167552 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 -167552 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 -167552 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-18 -167554 SMILE CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -167554 InChI InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -167554 InChIKey HRHJHXJQMNWQTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167558 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O C21H33O3 -1 Marvin 26.1 7 2026-09-18 -167558 InChI InChI=1S/C21H34O3/c1-3-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)18-21(23)24/h3,5,7,9,11,13,15,20,22H,4,6,8,10,12,14,16-18H2,1-2H3,(H,23,24)/p-1/b7-5-,11-9+,15-13-,19-3+/t20-/m1/s1 C21H33O3 -1 Marvin 26.1 7 2026-09-18 -167558 InChIKey FPUNLEAKMBDJNH-ZVJVAIEISA-M Marvin 26.1 7 2026-09-18 -167577 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-18 -167577 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-18 -167577 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-18 -167582 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 -167582 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 -167582 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-18 -16760 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-18 -16760 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-18 -16760 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167601 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3O)[C@@H]2OC(C)=O)[C@H](O)C[C@H]1O C87H142O30P2 -2 Marvin 26.1 7 2026-09-18 -167601 InChI InChI=1S/C87H144O30P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-105-118(101,102)117-119(103,104)116-84-77(100)78(74(97)70(51-90)109-84)112-85-80(75(98)72(95)68(49-88)110-85)114-86-81(76(99)73(96)69(50-89)111-86)115-87-82(108-65(15)91)79(71(94)64(14)107-87)113-83-67(93)48-66(92)63(13)106-83/h26,28,30,32,34,36,38,40,42,44,46,63-64,66-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,101,102)(H,103,104)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,64+,66-,67-,68-,69-,70-,71+,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82-,83-,84-,85-,86-,87+/m1/s1 C87H142O30P2 -2 Marvin 26.1 7 2026-09-18 -167601 InChIKey DIOSJYAHXQXREE-JPDDABNASA-L Marvin 26.1 7 2026-09-18 -167609 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 -167610 SMILE CCC(C)CC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 -167610 InChI InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 -167610 InChIKey IGIDLTISMCAULB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167611 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 -167611 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 -167611 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167612 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4 -3 Marvin 26.1 7 2026-09-18 -167613 SMILE CCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -167613 InChI InChI=1S/C27H46N7O17P3S/c1-5-15(2)10-18(36)55-9-8-29-17(35)6-7-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -167613 InChIKey MJSAQAWCQFOQKK-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 -167614 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4 -3 Marvin 26.1 7 2026-09-18 -167615 SMILE CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -167615 InChI InChI=1S/C27H46N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,36-37H,5-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -167615 InChIKey LHPULTTWLKQXCY-XGGCCDIMSA-I Marvin 26.1 7 2026-09-18 -167616 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 -167617 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 -167618 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O13P3 -3 Marvin 26.1 7 2026-09-18 -167623 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3 -2 Marvin 26.1 7 2026-09-18 -167627 SMILE S.S.[Fe+].[Fe+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C40H56Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-18 -167627 InChI InChI=1S/4C10H17N3O6S.2Fe.2H2S/c4*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;;;/h4*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);;;2*1H2/q;;;;2*+1;;/p-12/t4*5-,6-;;;;/m0000..../s1 C40H56Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-18 -167627 InChIKey NOMBURWOVSHMGS-JKYQTTSOSA-B Marvin 26.1 7 2026-09-18 -16763 SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -16763 InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -16763 InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167645 SMILE O=C1CC[NH+]2CCCC[C@@H]12 C8H14NO 1 Marvin 26.1 7 2026-09-18 -167645 InChI InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/p+1/t7-/m0/s1 C8H14NO 1 Marvin 26.1 7 2026-09-18 -167645 InChIKey GSQLNIVPNDDIHU-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 -16767 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 -16767 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 -16767 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -167675 SMILE O[C@@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 -167675 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8+/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 -167675 InChIKey IATZHJGSCGLJSL-JGVFFNPUSA-O Marvin 26.1 7 2026-09-18 -167676 SMILE O[C@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 -167676 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 -167676 InChIKey IATZHJGSCGLJSL-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 -16768 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -16768 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -16768 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 -167682 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O5 -2 Marvin 26.1 7 2026-09-18 -167682 InChI InChI=1S/C25H36O5/c1-15(11-12-19-24(5,6)30-19)9-8-10-16(2)13-14-25(7)18(4)20(23(28)29)21(26)17(3)22(25)27/h9,13,19,26H,8,10-12,14H2,1-7H3,(H,28,29)/p-2/b15-9+,16-13+/t19-,25+/m0/s1 C25H34O5 -2 Marvin 26.1 7 2026-09-18 -167682 InChIKey UAGATZVLKBZLFU-RKWYXZQCSA-L Marvin 26.1 7 2026-09-18 -167683 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H38O5 0 Marvin 26.1 7 2026-09-18 -167683 InChI InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O5 0 Marvin 26.1 7 2026-09-18 -167683 InChIKey XKJJMXDQESYKLS-IGZQQFENSA-N Marvin 26.1 7 2026-09-18 -167684 SMILE C[C@H]1CC[C@@H]2[C@](C)(CCC(=O)OC2(C)C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O6 -1 Marvin 26.1 7 2026-09-18 -167684 InChI InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O6 -1 Marvin 26.1 7 2026-09-18 -167684 InChIKey CQIYAXMUJHIADR-CQOOHDILSA-M Marvin 26.1 7 2026-09-18 -167685 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H36O6 0 Marvin 26.1 7 2026-09-18 -167685 InChI InChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O6 0 Marvin 26.1 7 2026-09-18 -167685 InChIKey YQWBCSIREWBSHS-MNKLQMRISA-N Marvin 26.1 7 2026-09-18 -167687 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@@]34O[C@@]2(OOC[C@@]32CCC(=O)OC(C)(C)[C@@H]2CC[C@@H]4C)[C@](C)(O)C1=O C26H38O9 0 Marvin 26.1 7 2026-09-18 -167687 InChI InChI=1S/C26H38O9/c1-14-8-9-16-21(3,4)33-17(27)10-11-24(16)13-32-35-26-22(5,12-25(14,24)34-26)15(2)18(20(29)31-7)19(28)23(26,6)30/h14-16,18,30H,8-13H2,1-7H3/t14-,15-,16-,18-,22+,23+,24+,25-,26-/m0/s1 C26H38O9 0 Marvin 26.1 7 2026-09-18 -167687 InChIKey FKVSHWDGJOLCOC-QLDZKYQNSA-N Marvin 26.1 7 2026-09-18 -167688 SMILE C[C@H]1CC[C@@H]2[C@@]3(CCC(=O)OC2(C)C)COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@@H]1[C@H](O)[C@@]4(C)OC1=O C25H36O8 0 Marvin 26.1 7 2026-09-18 -167688 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-18 -167688 InChIKey YEXJTWSPGCSJNA-WYVMSHAGSA-N Marvin 26.1 7 2026-09-18 -167689 SMILE C[C@H]1CC[C@@H]2[C@]3(CO[C@@]45O[C@@]13C[C@]4(C)[C@@H](C)[C@@H]1[C@H](O)[C@@](C)(OC1=O)O5)CCC(=O)OC2(C)C C25H36O8 0 Marvin 26.1 7 2026-09-18 -167689 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-25-21(5,11-24(13,23)33-25)14(2)17-18(27)22(6,32-25)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-18 -167689 InChIKey WIDQCQPZDGKHGX-DHFAPYKTSA-N Marvin 26.1 7 2026-09-18 -16769 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -16769 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -16769 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -167691 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H36O5 0 Marvin 26.1 7 2026-09-18 -167691 InChI InChI=1S/C26H36O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O5 0 Marvin 26.1 7 2026-09-18 -167691 InChIKey WZDKBDIIRCLIKU-MNKLQMRISA-N Marvin 26.1 7 2026-09-18 -167709 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-18 -167709 InChI InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/p-1/b17-8+,19-11-/t16-,21+,22-,23+,26+/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-18 -167709 InChIKey TXVWNUBEANXHMB-FXVWVMPXSA-M Marvin 26.1 7 2026-09-18 -167712 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H30O6 0 Marvin 26.1 7 2026-09-18 -167712 InChI InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 -167712 InChIKey PAOHIYZPMWDBLO-IDOJSZHESA-N Marvin 26.1 7 2026-09-18 -167713 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO6 0 Marvin 26.1 7 2026-09-18 -167713 InChI InChI=1S/C23H29ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29ClO6 0 Marvin 26.1 7 2026-09-18 -167713 InChIKey NSKSXJALDJPPSI-PPUVGZBRSA-N Marvin 26.1 7 2026-09-18 -167714 SMILE Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29BrO6 0 Marvin 26.1 7 2026-09-18 -167714 InChI InChI=1S/C23H29BrO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29BrO6 0 Marvin 26.1 7 2026-09-18 -167714 InChIKey WVNDEZRWZBQWIL-PPUVGZBRSA-N Marvin 26.1 7 2026-09-18 -16774 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 -16774 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 -16774 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 -16782 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -16782 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -16782 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -16784 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -16784 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -16784 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-18 -16786 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -16786 InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -16786 InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -167862 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167862 InChI InChI=1S/C43H60N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-11,13,21-22,28,34,36-37,41,53-55H,7-8,12,14-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b13-11+,23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167862 InChIKey LYCYPKPOYMXTPA-BSYISINFSA-H Marvin 26.1 7 2026-09-18 -167863 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167863 InChI InChI=1S/C43H62N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,27-28,34,36-37,41,51,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t27-,28-,34-,36-,37+,41-/m1/s1 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167863 InChIKey SLRWGIUROXWJNC-CVEXOHRESA-H Marvin 26.1 7 2026-09-18 -167864 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167864 InChI InChI=1S/C43H60N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,28,34,36-37,41,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167864 InChIKey YEAMCDUFAYUNPX-GUJHICRLSA-H Marvin 26.1 7 2026-09-18 -167865 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167865 InChI InChI=1S/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-6/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-18 -167865 InChIKey LLDOTYOQNHDNEU-IWNRUFMLSA-H Marvin 26.1 7 2026-09-18 -167866 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC[C@@H](O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167866 InChI InChI=1S/C41H60N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,25-26,31,33-34,38,49,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,25-,26-,31-,33-,34+,38-/m1/s1 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167866 InChIKey LPOJLZMDWMNADL-CDWCRHLESA-H Marvin 26.1 7 2026-09-18 -167867 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167867 InChI InChI=1S/C41H58N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,26,31,33-34,38,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,26-,31-,33-,34+,38-/m1/s1 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-18 -167867 InChIKey WUXXARPEBCEAPX-YJWBSMDXSA-H Marvin 26.1 7 2026-09-18 -167869 SMILE Oc1cccc(CC(=O)C([O-])=O)c1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -167869 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -167869 InChIKey PNYWALDMLUDDTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -167884 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8P 0 Marvin 26.1 7 2026-09-18 -167885 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C(=O)OC)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C34H38N4O7 -2 Marvin 26.1 7 2026-09-18 -167885 InChI InChI=1S/C34H40N4O7/c1-8-18-16(5)32(42)38-24(18)13-23-17(6)26-30(36-23)27(28(31(26)41)34(44)45-7)29-20(10-11-25(39)40)15(4)21(35-29)12-22-14(3)19(9-2)33(43)37-22/h9,15,20,22,24,28,36H,2,8,10-13H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/p-2/b29-27-/t15-,20-,22?,24?,28+/m0/s1 C34H38N4O7 -2 Marvin 26.1 7 2026-09-18 -167885 InChIKey UNBPOXUZLVARJD-JMXLDNMHSA-L Marvin 26.1 7 2026-09-18 -167887 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8P 0 Marvin 26.1 7 2026-09-18 -167889 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C([O-])=O)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C33H35N4O7 -3 Marvin 26.1 7 2026-09-18 -167889 InChI InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/p-3/b28-26-/t14-,19-,21?,23?,27+/m0/s1 C33H35N4O7 -3 Marvin 26.1 7 2026-09-18 -167889 InChIKey DKRDLZLOHMLLPQ-ZGOOIZNUSA-K Marvin 26.1 7 2026-09-18 -16789 SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -16789 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -16789 InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-18 -167890 SMILE [O-]C(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 -167897 SMILE C\C=C(/C)[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1\C(O)=C1\C([O-])=N[C@@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 -167897 InChI 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2026-09-18 -16985 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -16985 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -16985 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-18 -169926 SMILE COC1=C2C(=O)O[C@@]11C[C@@H](C)C=C[C@H]1\C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O C20H24O5 0 Marvin 26.1 7 2026-09-18 -169926 InChI InChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7+/t11-,12-,13+,14-,20+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-18 -169926 InChIKey ANVVFZSODIYUDY-DDZDEMDSSA-N Marvin 26.1 7 2026-09-18 -169927 SMILE C[C@@H]1C[C@]23OC(=O)C(=C2[O-])C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\[C@@H]3C=C1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -169927 InChI InChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6+/t10-,11-,12+,13-,19+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -169927 InChIKey OWDPBNOVKXSRIH-RSAQLFCCSA-M Marvin 26.1 7 2026-09-18 -169928 SMILE COC1=C(C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\C=C\C=C\C)C(=O)OC1=C C20H24O5 0 Marvin 26.1 7 2026-09-18 -169928 InChI InChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-18 -169928 InChIKey DWDVLBRQUCLSIZ-JKCIQWBTSA-N Marvin 26.1 7 2026-09-18 -169929 SMILE C\C=C\C=C\C=C\C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C([O-])C(=C)OC1=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 -169929 InChI InChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -169929 InChIKey IHDUVTNKEYLVTO-NLJBVMSWSA-M Marvin 26.1 7 2026-09-18 -169930 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(=O)C1=C[C@H](CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169930 InChI InChI=1S/C26H39NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12,14,16-18,20,23H,9,11,13,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+/t20-,23+/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169930 InChIKey GIYRGJGMHNSYLK-MTXVQFIFSA-M Marvin 26.1 7 2026-09-18 -169931 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(\O)=C1/C=C(CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169931 InChI InChI=1S/C26H39NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12,14,16-18,20,28H,9,11,13,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+,25-24-/t20-/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169931 InChIKey FURRPQOHZQBPSM-IJEGNXLNSA-M Marvin 26.1 7 2026-09-18 -169932 SMILE C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-18 -169932 InChI InChI=1S/C26H37NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12-14,16-18,20H,9,11,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+,23-13-/t20-/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-18 -169932 InChIKey OGOOQDHSWFFUNL-PIUTVPOOSA-M Marvin 26.1 7 2026-09-18 -169934 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C[C@H](CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169934 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/p-1/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-18 -169934 InChIKey DBHUBRADIOMJGQ-YMBOSVBOSA-M Marvin 26.1 7 2026-09-18 -169935 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(\[O-])=C1/C=C(CC(C)C)[NH+]=C1O C26H39NO2 0 Marvin 26.1 7 2026-09-18 -169935 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,21-23,28H,9-11,13H2,1-7H3,(H,27,29)/b17-8+,24-20-/t16-,21+,22-,23+,26+/m1/s1 C26H39NO2 0 Marvin 26.1 7 2026-09-18 -169935 InChIKey ZUIALKIVKWXIHE-UDMWZNATSA-N Marvin 26.1 7 2026-09-18 -169938 SMILE C\C=C\C=C\C=C\C[C@H](C)CC\C=C(/C)C(=O)[C-]1C([O-])=[NH+][C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 -169938 InChI InChI=1S/C21H28NO4/c1-4-5-6-7-8-9-11-15(2)12-10-13-16(3)19(24)18-20(25)17(14-23)22-21(18)26/h4-9,13,15,17,23H,10-12,14H2,1-3H3,(H,22,26)/q-1/b5-4+,7-6+,9-8+,16-13+/t15-,17-/m0/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-18 -169938 InChIKey GZZQDCWZFRVQLN-BIVXZIHOSA-N Marvin 26.1 7 2026-09-18 -16994 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 -169942 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -169942 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -169942 InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 -169943 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@@H]1O C24H20O14 -2 Marvin 26.1 7 2026-09-18 -169943 InChI InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/p-2/t14-,18-,20+,21-,24+/m1/s1 C24H20O14 -2 Marvin 26.1 7 2026-09-18 -169943 InChIKey XEXCLTHHXIWUHO-UJKBSQBPSA-L Marvin 26.1 7 2026-09-18 -169944 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -169944 InChI InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -169944 InChIKey YPWHZCPMOQGCDQ-HMGRVEAOSA-M Marvin 26.1 7 2026-09-18 -169945 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O14 -2 Marvin 26.1 7 2026-09-18 -169945 InChI InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)23-21(33)19(31)17-12(26)5-11(6-13(17)37-23)36-24-22(34)20(32)18(30)14(38-24)8-35-16(29)7-15(27)28/h1-6,14,18,20,22,24-26,30,32-34H,7-8H2,(H,27,28)/p-2/t14-,18-,20+,22-,24-/m1/s1 C24H20O14 -2 Marvin 26.1 7 2026-09-18 -169945 InChIKey FIVFPODHFQLHTO-ZQIGZIPLSA-L Marvin 26.1 7 2026-09-18 -169946 SMILE COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O C24H25O12 -1 Marvin 26.1 7 2026-09-18 -169946 InChI InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/p-1/b3-2+/t18-,21-,22+,23-,24-/m1/s1 C24H25O12 -1 Marvin 26.1 7 2026-09-18 -169946 InChIKey FZBULCMNVYWMJO-YKQZOWBRSA-M Marvin 26.1 7 2026-09-18 -169948 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H]1O C24H20O15 -2 Marvin 26.1 7 2026-09-18 -169948 InChI InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1 C24H20O15 -2 Marvin 26.1 7 2026-09-18 -169948 InChIKey NBQPHANHNTWDML-UJKBSQBPSA-L Marvin 26.1 7 2026-09-18 -169949 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 -169949 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 -169949 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 -169950 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H23O13 -1 Marvin 26.1 7 2026-09-18 -169950 InChI InChI=1S/C24H24O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-6,15,17,21-26,31-33H,7-9H2,(H,28,29)/p-1/t15-,17+,21+,22-,23+,24+/m0/s1 C24H23O13 -1 Marvin 26.1 7 2026-09-18 -169950 InChIKey AFZVEROKPWBXGE-ORBVZETASA-M Marvin 26.1 7 2026-09-18 -169952 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -169952 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 -169952 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 -169953 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C8H15N2O5 -1 Marvin 26.1 7 2026-09-18 -169953 InChI InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/p-1/t3-,4-,5+,6+/m1/s1 C8H15N2O5 -1 Marvin 26.1 7 2026-09-18 -169953 InChIKey DSGIVWSDDRDJIO-ZXXMMSQZSA-M Marvin 26.1 7 2026-09-18 -169954 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 -169954 InChI InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/p-1/t3-,4+,5+/m1/s1 C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 -169954 InChIKey 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InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H48O4 0 Marvin 26.1 7 2026-09-18 -169973 InChIKey NTIXPPFPXLYJCT-RNUSRIHUSA-N Marvin 26.1 7 2026-09-18 -169974 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 -169974 InChI InChI=1S/C11H17N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17H,2-3H2,1H3,(H5-,12,14,15,18,19,20,21,22,23,24)/q-1/p-3/t5-,6+,7+/m0/s1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 -169974 InChIKey YTUCEHMQGDWQSM-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -169975 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -169975 InChI InChI=1S/C11H15N5O7P/c1-21-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(23-7)3-22-24(18,19)20/h4-7,17H,2-3H2,1H3,(H3-,12,14,15,18,19,20)/q-1/p-1/t5-,6+,7+/m0/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -169975 InChIKey RFTPMNJMXVCRQY-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -169976 SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-18 -169976 InChI InChI=1S/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-18 -169976 InChIKey MGKYNCZAQIZDCV-XLPZGREQSA-L Marvin 26.1 7 2026-09-18 -169977 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 -169979 SMILE CC(=C)[C@@H]1CCC(C)=C[C@H]1O C10H16O 0 Marvin 26.1 7 2026-09-18 -169979 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -169979 InChIKey OLAKPNFIICOONC-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 -17000 SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -17000 InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -17000 InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -17001 SMILE OC[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -17001 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -17001 InChIKey YQIFAMYNGGOTFB-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -170011 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-18 -170011 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-18 -170011 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -170012 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[*] C23H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -17002 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2 0 Marvin 26.1 7 2026-09-18 -17006 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 -17011 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)CO C6H10O6 0 Marvin 26.1 7 2026-09-18 -17011 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -17011 InChIKey AWQIYVPBMVSGCL-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -17019 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 Marvin 26.1 7 2026-09-18 -17019 InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C20H27NO11 0 Marvin 26.1 7 2026-09-18 -17019 InChIKey XUCIJNAGGSZNQT-JHSLDZJXSA-N Marvin 26.1 7 2026-09-18 -17026 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 -17026 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -17026 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 -17030 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -17030 InChI InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -17030 InChIKey ONQRKEUAIJMULO-YBXTVTTCSA-N Marvin 26.1 7 2026-09-18 -17031 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-18 -17031 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-18 -17031 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -17034 SMILE CCCCCCCCCCCCCCCCCC=O C18H36O 0 Marvin 26.1 7 2026-09-18 -17034 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3 C18H36O 0 Marvin 26.1 7 2026-09-18 -17034 InChIKey FWWQKRXKHIRPJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -17036 SMILE O=C1C=C2Oc3ccccc3OC2=CC1=O C12H6O4 0 Marvin 26.1 7 2026-09-18 -17036 InChI InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C12H6O4 0 Marvin 26.1 7 2026-09-18 -17036 InChIKey OEZWQQMRIGCJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -17037 SMILE COC(=O)C(=C\O)\[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -17037 InChI InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12+/t16-,19-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -17037 InChIKey WKWHYFHGTWZCLM-PICGZERYSA-N Marvin 26.1 7 2026-09-18 -17038 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -17038 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -17038 InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -172365 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-18 -172366 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-18 -172366 InChI InChI=1S/C15H23NO6/c1-10(4-3-5-11(2)14(19)20)8-9-16-12(15(21)22)6-7-13(17)18/h5,8,12,16H,3-4,6-7,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b10-8+,11-5+/t12-/m0/s1 C15H21NO6 -2 Marvin 26.1 7 2026-09-18 -172366 InChIKey GLOMHRXTBJVWKY-UIZYFNENSA-L Marvin 26.1 7 2026-09-18 -172367 SMILE C\C(=C\C\C=C(/C)C([O-])=O)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -172367 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -172367 InChIKey DDAJBUQQWFXHDM-UUYKTWPLSA-L Marvin 26.1 7 2026-09-18 -17237 SMILE C[N+](C)(C)C\C=C\C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 -17237 InChI 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InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,43H,6-20,22,24-42H2,1-5H3/b23-21-/t43-/m1/s1 C45H88NO8P 0 Marvin 26.1 7 2026-09-18 -172373 InChIKey WMCPHMOQTITNBG-KXTYCBLYSA-N Marvin 26.1 7 2026-09-18 -172374 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H86NO8P 0 Marvin 26.1 7 2026-09-18 -172374 InChI InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/b17-15-,23-21-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-18 -172374 InChIKey LOOVXTAPKGYHKO-HJTCUGKVSA-N Marvin 26.1 7 2026-09-18 -172383 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -172383 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h4-5,16-18,22-24,28,39-40H,6-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b5-4-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -172383 InChIKey VPCJPSQOELOJTD-QRAXJIFUSA-I Marvin 26.1 7 2026-09-18 -172384 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H32N2O8PS -3 Marvin 26.1 7 2026-09-18 -172384 InChI InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h4-5,17,24H,6-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/b5-4-/t17-/m0/s1 C19H32N2O8PS -3 Marvin 26.1 7 2026-09-18 -172384 InChIKey VFKKOGCWUVRICY-CHYADLBTSA-K Marvin 26.1 7 2026-09-18 -172385 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C22H40N2O8PS -3 Marvin 26.1 7 2026-09-18 -172385 InChI InChI=1S/C22H43N2O8PS/c1-16(2)7-6-8-17(3)9-10-19(26)34-14-13-23-18(25)11-12-24-21(28)20(27)22(4,5)15-32-33(29,30)31/h16-17,20,27H,6-15H2,1-5H3,(H,23,25)(H,24,28)(H2,29,30,31)/p-3/t17?,20-/m0/s1 C22H40N2O8PS -3 Marvin 26.1 7 2026-09-18 -172385 InChIKey UGVIHVOYCYWYSX-OZBJMMHXSA-K Marvin 26.1 7 2026-09-18 -172386 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H48N2O8PS -3 Marvin 26.1 7 2026-09-18 -172386 InChI InChI=1S/C29H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h5-6,8-9,11-12,27,34H,4,7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b6-5-,9-8-,12-11-/t27-/m0/s1 C29H48N2O8PS -3 Marvin 26.1 7 2026-09-18 -172386 InChIKey YFHJDTOWJZWIMM-ZFANHAOZSA-K Marvin 26.1 7 2026-09-18 -172387 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H50N2O8PS -3 Marvin 26.1 7 2026-09-18 -172387 InChI InChI=1S/C29H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h8-9,11-12,27,34H,4-7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b9-8-,12-11-/t27-/m0/s1 C29H50N2O8PS -3 Marvin 26.1 7 2026-09-18 -172387 InChIKey AZBMFBCIGCGHBH-CEDYABLVSA-K Marvin 26.1 7 2026-09-18 -172388 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H48N2O8PS -3 Marvin 26.1 7 2026-09-18 -172388 InChI InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/b10-9-/t25-/m0/s1 C27H48N2O8PS -3 Marvin 26.1 7 2026-09-18 -172388 InChIKey IKLUIZJWBLJHAQ-JRUKXMRZSA-K Marvin 26.1 7 2026-09-18 -172389 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H44N2O8PS -3 Marvin 26.1 7 2026-09-18 -172389 InChI InChI=1S/C25H47N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h7-8,23,30H,4-6,9-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/b8-7-/t23-/m0/s1 C25H44N2O8PS -3 Marvin 26.1 7 2026-09-18 -172389 InChIKey PVYTUCQHZTYRCD-YLNCNTMDSA-K Marvin 26.1 7 2026-09-18 -172392 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS([O-])(=O)=O C24H38O8S -2 Marvin 26.1 7 2026-09-18 -172392 InChI InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-18 -172392 InChIKey RRVLNNMINXAIKC-OELDTZBJSA-L Marvin 26.1 7 2026-09-18 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InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/p-3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 -172394 InChIKey UFNAFAYTUSPZIR-HZAMXZRMSA-K Marvin 26.1 7 2026-09-18 -172395 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C24H38O7S -2 Marvin 26.1 7 2026-09-18 -172395 InChI InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H38O7S -2 Marvin 26.1 7 2026-09-18 -172395 InChIKey DPVCTIYTPXYDMQ-BSWAIDMHSA-L Marvin 26.1 7 2026-09-18 -172396 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 -172396 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-18 -172396 InChIKey WTKQKSAFONWCMW-BJLOMENOSA-K Marvin 26.1 7 2026-09-18 -172398 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H38O8S -2 Marvin 26.1 7 2026-09-18 -172398 InChI InChI=1S/C24H40O8S/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)32-33(29,30)31/h13-18,20-22,25,28H,4-12H2,1-3H3,(H,26,27)(H,29,30,31)/p-2/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-18 -172398 InChIKey URTZEGBTMAIZEU-GDYCBZMLSA-L Marvin 26.1 7 2026-09-18 -17240 SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -17240 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-18 -17240 InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -172400 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -172400 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -172400 InChIKey XSOLDPYUICCHJX-QQXJNSDFSA-L Marvin 26.1 7 2026-09-18 -172401 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 -172401 InChI InChI=1S/C26H45NO10S2/c1-15(4-7-21(29)27-12-13-38(31,32)33)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)37-39(34,35)36/h15-20,22-24,28,30H,4-14H2,1-3H3,(H,27,29)(H,31,32,33)(H,34,35,36)/p-3/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-18 -172401 InChIKey ZQNYLSSCIXOIBO-QQXJNSDFSA-K Marvin 26.1 7 2026-09-18 -172403 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C41H74NO8P 0 Marvin 26.1 7 2026-09-18 -172403 InChI InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H74NO8P 0 Marvin 26.1 7 2026-09-18 -172403 InChIKey SSCDRSKJTAQNNB-DWEQTYCFSA-N Marvin 26.1 7 2026-09-18 -172405 SMILE 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Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -172878 InChI InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -172878 InChIKey DJHOBIUAJLDRDQ-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 -172880 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3 -2 Marvin 26.1 7 2026-09-18 -1729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12 C21H20O7 0 Marvin 26.1 7 2026-09-18 -1729 InChI InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 C21H20O7 0 Marvin 26.1 7 2026-09-18 -1729 InChIKey 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InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -172925 InChIKey DVBSKQAFCDJNSL-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 -172926 SMILE C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -172926 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -172926 InChIKey DVBSKQAFCDJNSL-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 -172927 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 -172927 InChI InChI=1S/C10H15N6O6P/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,18,19,20)(H4,11,12,14,15)/p-1/t4-,5+,6+/m0/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 -172927 InChIKey RZZBUMCFKOLHEH-KVQBGUIXSA-M Marvin 26.1 7 2026-09-18 -172929 SMILE 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InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h5-6,8-9,11-12,24-26,30-32,36,47-48H,4,7,10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b6-5-,9-8-,12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -177091 InChIKey ABCIQUBYFOVMTP-KBFHBFIISA-I Marvin 26.1 7 2026-09-18 -17712 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -17712 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -17712 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -177124 SMILE CC1(C)OC(=O)C[C@@H]2[C@H]([NH2+]C[C@H]12)C([O-])=O C10H15NO4 0 Marvin 26.1 7 2026-09-18 -177124 InChI InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1 C10H15NO4 0 Marvin 26.1 7 2026-09-18 -177124 InChIKey GPHFPCZKKXKXCJ-HAFWLYHUSA-N Marvin 26.1 7 2026-09-18 -17715 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -17715 InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -17715 InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -17716 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -17716 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -17716 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 -17727 SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-18 -17727 InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-18 -17727 InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-18 -177286 SMILE [*][NH2+][C@@H](COC([*])=O)C([*])=O C4H5NO3 1 Marvin 26.1 7 2026-09-18 -177287 SMILE CCCC(=O)OC[C@H]([NH2+][*])C([*])=O C7H12NO3 1 Marvin 26.1 7 2026-09-18 -177288 SMILE CCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C8H14NO3 1 Marvin 26.1 7 2026-09-18 -177289 SMILE CCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C9H16NO3 1 Marvin 26.1 7 2026-09-18 -177290 SMILE CCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C10H18NO3 1 Marvin 26.1 7 2026-09-18 -177291 SMILE CCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C12H22NO3 1 Marvin 26.1 7 2026-09-18 -177292 SMILE CCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C15H28NO3 1 Marvin 26.1 7 2026-09-18 -177293 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C17H32NO3 1 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2026-09-18 -177296 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -177296 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -177296 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-18 -177297 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -177297 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+ C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -177297 InChIKey PELZSPZCXGTUMR-QWBQGLJISA-J Marvin 26.1 7 2026-09-18 -177300 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O10PS -4 Marvin 26.1 7 2026-09-18 -177300 InChI InChI=1S/C11H23N2O10PS/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-4/t9-/m0/s1 C11H19N2O10PS -4 Marvin 26.1 7 2026-09-18 -177300 InChIKey USVKSSSBJQTIBQ-VIFPVBQESA-J Marvin 26.1 7 2026-09-18 -177301 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O7S -3 Marvin 26.1 7 2026-09-18 -177301 InChI InChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/p-3/t9-/m0/s1 C11H19N2O7S -3 Marvin 26.1 7 2026-09-18 -177301 InChIKey PSAJPLNSWWYXDV-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 -177302 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCSS([O-])(=O)=O C11H18N2O10PS2 -5 Marvin 26.1 7 2026-09-18 -177302 InChI InChI=1S/C11H23N2O10PS2/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25-26(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-5/t9-/m0/s1 C11H18N2O10PS2 -5 Marvin 26.1 7 2026-09-18 -177302 InChIKey HNCTZPQIHHQPCO-VIFPVBQESA-I Marvin 26.1 7 2026-09-18 -177303 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCSS([O-])(=O)=O C11H19N2O7S2 -3 Marvin 26.1 7 2026-09-18 -177303 InChI InChI=1S/C11H22N2O7S2/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21-22(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/p-3/t9-/m0/s1 C11H19N2O7S2 -3 Marvin 26.1 7 2026-09-18 -177303 InChIKey XZYZGXXLESEEBE-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 -177331 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C31H53N3O27P2 -2 Marvin 26.1 7 2026-09-18 -177334 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -177334 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13-10(31)6(40-19)1-38-44(34,35)42-12-7(2-39-45(36,37)43-13)41-18(11(12)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -177334 InChIKey IOXYDJVHHBRDAK-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -177335 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 -177335 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)19-13(11(32)7(47-19)2-45-53(40,41)50-54(42,43)49-51(35,36)37)48-52(38,39)44-1-6-10(31)12(33)18(46-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 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0 Marvin 26.1 7 2026-09-18 -17791 InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -17791 InChIKey MMNYKQIDRZNIKT-YLANKJTKSA-N Marvin 26.1 7 2026-09-18 -177916 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -177916 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-14,19-21,25,34,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14+,19+,20+,21-,25+/m0/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -177916 InChIKey IIYZSYKTQRIPRG-UPWLPGGHSA-H Marvin 26.1 7 2026-09-18 -177917 SMILE CC12CCCC1C1CCc3cc(O)ccc3C1CC2 C18H24O 0 Marvin 26.1 7 2026-09-18 -177917 InChI InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C18H24O 0 Marvin 26.1 7 2026-09-18 -177917 InChIKey HJKVPZJVBHWFCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -177918 SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-18 -177918 InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-18 -177918 InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -17792 SMILE [*][*] 0 Marvin 26.1 7 2026-09-18 -177921 SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 -17795 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 -17795 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-18 -17795 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -17796 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -17796 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -17796 InChIKey RGHNJXZEOKUKBD-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 -178005 SMILE COc1ccc2OC(=O)C=Cc2c1 C10H8O3 0 Marvin 26.1 7 2026-09-18 -178005 InChI InChI=1S/C10H8O3/c1-12-8-3-4-9-7(6-8)2-5-10(11)13-9/h2-6H,1H3 C10H8O3 0 Marvin 26.1 7 2026-09-18 -178005 InChIKey VKVCJIMMVPXDQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -17802 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1cnc(O)nc1O C9H12N2O6 0 Marvin 26.1 7 2026-09-18 -17802 InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C9H12N2O6 0 Marvin 26.1 7 2026-09-18 -17802 InChIKey PTJWIQPHWPFNBW-GBNDHIKLSA-N Marvin 26.1 7 2026-09-18 -178023 SMILE C[C@H](CC\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-18 -178023 InChI InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -178023 InChIKey DLYSUCFWWJEGFQ-AZIDVCJLSA-N Marvin 26.1 7 2026-09-18 -178024 SMILE C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-18 -178024 InChI InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -178024 InChIKey YVJWSYCNRKXINY-AZIDVCJLSA-N Marvin 26.1 7 2026-09-18 -178025 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -178025 InChI InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/p-1/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -178025 InChIKey KGELVXQPIUKGCO-SPPZYOJVSA-M Marvin 26.1 7 2026-09-18 -178026 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 -178026 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,20-,23?,28-,29-,30+/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 -178026 InChIKey ZTKZZRIVAYGFSF-LYWQSRDLSA-M Marvin 26.1 7 2026-09-18 -178027 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O5 -1 Marvin 26.1 7 2026-09-18 -178027 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,20-,23?,28-,29-,30+/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-18 -178027 InChIKey WCPRSKXCWMBEHO-DLDLXSDHSA-M Marvin 26.1 7 2026-09-18 -178028 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O4 -1 Marvin 26.1 7 2026-09-18 -178028 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 -178028 InChIKey SNZQBBATMLGADX-UXRQJHJJSA-M Marvin 26.1 7 2026-09-18 -178029 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O5 -1 Marvin 26.1 7 2026-09-18 -178029 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-18 -178029 InChIKey NUTLQKXDJNCAOL-GXZIOYFYSA-M Marvin 26.1 7 2026-09-18 -178033 SMILE CC1CCC2C(C)CCC(C=C12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -178033 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -178033 InChIKey DUYRYUZIBGFLDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -178049 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 -178049 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18?,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 -178049 InChIKey DZUXGQBLFALXCR-OYAZWUNMSA-M Marvin 26.1 7 2026-09-18 -178084 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO C21H30O5 0 Marvin 26.1 7 2026-09-18 -178084 InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -178084 InChIKey XBIDABJJGYNJTK-GNIMZFFESA-N Marvin 26.1 7 2026-09-18 -178086 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C(C)SC[C@H]([NH2+][*])C([*])=O)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C39H48N6O8S2 0 Marvin 26.1 7 2026-09-18 -178093 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H30O11S -2 Marvin 26.1 7 2026-09-18 -178093 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 -178093 InChIKey SQOPKKTYGVIMPS-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-18 -178094 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H29O14S2 -3 Marvin 26.1 7 2026-09-18 -178094 InChI InChI=1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 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InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 -178096 InChIKey IJATWYJZSVYJPL-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-18 -178097 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H30O12S -2 Marvin 26.1 7 2026-09-18 -178097 InChI InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(8-10(12)2-4-14(13)15(24)9-16(25)21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23-,24+/m1/s1 C24H30O12S -2 Marvin 26.1 7 2026-09-18 -178097 InChIKey BHCABORSOHBHQA-OJTRGOJISA-L Marvin 26.1 7 2026-09-18 -178098 SMILE 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InChI=1S/C24H30O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-16,18-21,23,26-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,18+,19-,20+,21+,23-,24+/m1/s1 C24H28O11S -2 Marvin 26.1 7 2026-09-18 -178101 InChIKey OHNDSIZOMMVECR-NFMHSUPCSA-L Marvin 26.1 7 2026-09-18 -178102 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H43O8 -1 Marvin 26.1 7 2026-09-18 -178102 InChI InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/p-1/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1 C27H43O8 -1 Marvin 26.1 7 2026-09-18 -178102 InChIKey ZFFFJLDTCLJDHL-JQYCEVDMSA-M Marvin 26.1 7 2026-09-18 -178103 SMILE 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InChI=1S/C25H36O11S/c1-24-9-7-13(34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-28H,4-11H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15-,16-,18-,19+,20-,21-,23+,24-,25-/m0/s1 C25H34O11S -2 Marvin 26.1 7 2026-09-18 -178106 InChIKey TWXJVJRXDDFULE-FLCQFZNTSA-L Marvin 26.1 7 2026-09-18 -178107 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CC[C@]2(O)C([O-])=O C26H36O11 -2 Marvin 26.1 7 2026-09-18 -178107 InChI InChI=1S/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/p-2/t11-,12-,13+,14+,16-,17+,18+,19-,20+,22-,24+,25+,26+/m1/s1 C26H36O11 -2 Marvin 26.1 7 2026-09-18 -178107 InChIKey DUGCRLFACJHMID-KIFSAKCFSA-L Marvin 26.1 7 2026-09-18 -178108 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]3O)C([O-])=O)[C@@H]1CC[C@]2(O)C([O-])=O C26H35O14S -3 Marvin 26.1 7 2026-09-18 -178108 InChI InChI=1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/p-3/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1 C26H35O14S -3 Marvin 26.1 7 2026-09-18 -178108 InChIKey SZRSGILSSQWABQ-GVGHDQGYSA-K Marvin 26.1 7 2026-09-18 -17811 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -17811 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 -17811 InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 -17813 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -17813 InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -17813 InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 -17814 SMILE OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-18 -17814 InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 -17814 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 -17815 SMILE OC[C@@H](COC([*])=O)OC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 -17818 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)ccc1O C18H18NO4 -1 Marvin 26.1 7 2026-09-18 -17818 InChI InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/p-1/b9-5+ C18H18NO4 -1 Marvin 26.1 7 2026-09-18 -17818 InChIKey NPNNKDMSXVRADT-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 -178193 SMILE [NH3+][C@@H](CSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S 0 Marvin 26.1 7 2026-09-18 -178193 InChI InChI=1S/C6H12N2O4S/c7-3(5(9)10)1-13-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S 0 Marvin 26.1 7 2026-09-18 -178193 InChIKey DWPCPZJAHOETAG-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -178194 SMILE [NH3+][C@@H](CCSCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S 0 Marvin 26.1 7 2026-09-18 -178194 InChI InChI=1S/C8H16N2O4S/c9-5(7(11)12)1-3-15-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4S 0 Marvin 26.1 7 2026-09-18 -178194 InChIKey MBEPFGPQVBIIES-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -178197 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 -178197 InChI 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InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H46O2 0 Marvin 26.1 7 2026-09-18 -18067 InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 -180678 SMILE COc1ccc(C([O-])=O)c([O-])c1[N+]#N C8H5N2O4 -1 Marvin 26.1 7 2026-09-18 -180678 InChI InChI=1S/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H-,11,12,13)/p-1 C8H5N2O4 -1 Marvin 26.1 7 2026-09-18 -180678 InChIKey IGWQRYHQYGPQLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -180679 SMILE ON[C@@H](CC([O-])=O)C([O-])=O C4H5NO5 -2 Marvin 26.1 7 2026-09-18 -180679 InChI InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H5NO5 -2 Marvin 26.1 7 2026-09-18 -180679 InChIKey YDBVAWZTOAZPTJ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -180680 SMILE ON(O)[C@@H](CC([O-])=O)C([O-])=O C4H5NO6 -2 Marvin 26.1 7 2026-09-18 -180680 InChI 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C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -188360 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,22-,23-,24+,28-/m1/s1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -188360 InChIKey DRQIVITWDNJGHP-LNSOOWQSSA-H Marvin 26.1 7 2026-09-18 -188439 SMILE Nc1ccccc1C(CC([O-])=O)C([O-])=O C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -188439 InChI InChI=1S/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -188439 InChIKey BIMROQBWBJXECW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -188440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188440 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(43)28(44)35-8-7-20(40)34-9-10-62-21(41)11-17(30(45)46)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,42-43H,7-13,32H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188440 InChIKey IDPODWJLQAIJHH-YBHYYHSUSA-H Marvin 26.1 7 2026-09-18 -188441 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188441 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(44)28(45)35-8-7-20(40)34-9-10-62-30(46)17(11-21(41)42)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,43-44H,7-13,32H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188441 InChIKey NHFKMGAXFSSTLU-YBHYYHSUSA-H Marvin 26.1 7 2026-09-18 -188442 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(Cc1ccccc1N)C([O-])=O C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188442 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,24(42)27(43)35-8-7-20(40)34-9-10-62-30(46)17(29(44)45)11-16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-23(57-59(47,48)49)22(41)28(56-19)39-15-38-21-25(33)36-14-37-26(21)39/h3-6,14-15,17,19,22-24,28,41-42H,7-13,32H2,1-2H3,(H,34,40)(H,35,43)(H,44,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,22-,23-,24+,28-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-18 -188442 InChIKey XWMYAGMMKIDKPJ-DTKOOQATSA-H Marvin 26.1 7 2026-09-18 -188443 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1N C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -188443 InChI InChI=1S/C30H43N8O17P3S/c1-30(2,25(42)28(43)34-10-9-20(39)33-11-12-59-21(40)8-7-17-5-3-4-6-18(17)31)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-8,15-16,19,23-25,29,41-42H,9-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b8-7+/t19-,23-,24-,25+,29-/m1/s1 C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -188443 InChIKey RXRIXPOZRFYPEQ-UIJMKMFPSA-I Marvin 26.1 7 2026-09-18 -188445 SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -188445 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -188445 InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -188446 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1C([O-])=[NH+]c2ccccc12 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-18 -188446 InChI InChI=1S/C31H43N8O18P3S/c1-31(2,25(43)29(45)34-8-7-20(40)33-9-10-61-21(41)11-17-16-5-3-4-6-18(16)38-28(17)44)13-54-60(51,52)57-59(49,50)53-12-19-24(56-58(46,47)48)23(42)30(55-19)39-15-37-22-26(32)35-14-36-27(22)39/h3-6,14-15,17,19,23-25,30,42-43H,7-13H2,1-2H3,(H,33,40)(H,34,45)(H,38,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t17?,19-,23-,24-,25+,30-/m1/s1 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-18 -188446 InChIKey FNICQZVXFBLDDL-KAXUAMJNSA-H Marvin 26.1 7 2026-09-18 -188447 SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -188448 SMILE N[C@H](Cc1ccccc1)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H22N6O7P 0 Marvin 26.1 7 2026-09-18 -188449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])CC([O-])=O)[C@H]1O C14H17N6O9P -1 Marvin 26.1 7 2026-09-18 -188450 SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O7P 0 Marvin 26.1 7 2026-09-18 -188453 SMILE CC(C)[C@@H]1CC[C@]2(C)[C@@H]3CCC(=C)C2[C@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -188453 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -188453 InChIKey UPVZPMJSRSWJHQ-XUPBQHKHSA-N Marvin 26.1 7 2026-09-18 -188464 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 -188464 InChI InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 -188464 InChIKey XZXXWUQOHYJTTC-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -188465 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 -188465 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 -188465 InChIKey IPYACDRNRIVGLI-DMUCZSEVSA-N Marvin 26.1 7 2026-09-18 -188470 SMILE C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C16H19N6O10P -2 Marvin 26.1 7 2026-09-18 -188495 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 -188495 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -188495 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-18 -188496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-18 -188496 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-26,30-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 -188496 InChIKey VIPVRXUSPSUXNI-XDMMOTQBSA-N Marvin 26.1 7 2026-09-18 -188499 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 -188499 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -188499 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-18 -188918 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 -188918 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 -188918 InChIKey LLFIMDUWAVPJEJ-ADEPYQPQSA-N Marvin 26.1 7 2026-09-18 -188919 SMILE CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48 0 Marvin 26.1 7 2026-09-18 -188919 InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3 C27H48 0 Marvin 26.1 7 2026-09-18 -188919 InChIKey XIIAYQZJNBULGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188920 SMILE CC(C)CC[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48O 0 Marvin 26.1 7 2026-09-18 -188920 InChI InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 -188920 InChIKey OLYXNPLLTCKGPC-SZMCTDDBSA-N Marvin 26.1 7 2026-09-18 -188921 SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50 0 Marvin 26.1 7 2026-09-18 -188921 InChI InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3 C28H50 0 Marvin 26.1 7 2026-09-18 -188921 InChIKey WAAWMJYYKITCGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188922 SMILE CC(C)C(C)C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 -188922 InChI InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 -188922 InChIKey XCYIMZFGSRPMQH-YVXPVVMSSA-N Marvin 26.1 7 2026-09-18 -188923 SMILE CCC(CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52 0 Marvin 26.1 7 2026-09-18 -188923 InChI InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3 C29H52 0 Marvin 26.1 7 2026-09-18 -188923 InChIKey GKBHKNPLNHLYHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188924 SMILE CCC(C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52O 0 Marvin 26.1 7 2026-09-18 -188924 InChI InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1 C29H52O 0 Marvin 26.1 7 2026-09-18 -188924 InChIKey TVGPNLFBDBNZSL-GPVPRDKBSA-N Marvin 26.1 7 2026-09-18 -188925 SMILE CC(=O)c1cc(C)c(O)c(C)c1O C10H12O3 0 Marvin 26.1 7 2026-09-18 -188925 InChI InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 -188925 InChIKey AMZNYVFIWCPUAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188926 SMILE CC(=O)c1cc(C)c(O)c(CO)c1O C10H12O4 0 Marvin 26.1 7 2026-09-18 -188926 InChI InChI=1S/C10H12O4/c1-5-3-7(6(2)12)10(14)8(4-11)9(5)13/h3,11,13-14H,4H2,1-2H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 -188926 InChIKey NZEIRBAZKZISJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188927 SMILE CC(=O)C1=C(O)C(=C)C(=O)C(C)=C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 -188927 InChI InChI=1S/C10H10O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,13H,2H2,1,3H3 C10H10O3 0 Marvin 26.1 7 2026-09-18 -188927 InChIKey KPYMODXRSSIYIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188928 SMILE COCc1c(O)c(C)cc(C(C)=O)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -188928 InChI InChI=1S/C11H14O4/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 -188928 InChIKey GKRZTNJKOXOWDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -188929 SMILE CCOCc1c(O)c(C)cc(C(C)=O)c1O C12H16O4 0 Marvin 26.1 7 2026-09-18 -188929 InChI 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CCCCCCCCCCCCCCCC(=O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCC C34H64NO3 -1 Marvin 26.1 7 2026-09-18 -189544 InChI InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/p-1/b16-14-/t32-/m0/s1 C34H64NO3 -1 Marvin 26.1 7 2026-09-18 -189544 InChIKey ZUTNFFQGTRZIQE-ZMHHRVERSA-M Marvin 26.1 7 2026-09-18 -189549 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-18 -189549 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-18 -189549 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 -189554 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-18 -189554 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1 C23H39NO2S 0 Marvin 26.1 7 2026-09-18 -189554 InChIKey ZVHYBHXYDZELLD-REPDADMKSA-N Marvin 26.1 7 2026-09-18 -189555 SMILE CC[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H16N5O5P 0 Marvin 26.1 7 2026-09-18 -189556 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -189556 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -189556 InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -189557 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -189557 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -189557 InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -189558 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -189558 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -189558 InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -189559 SMILE Oc1cc(O)cc(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -189559 InChI InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -189559 InChIKey IOVOJJDSFSXJQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -189572 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3CCSS3)[C@@H]2O)[C@@H](O)[C@H]1O C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-18 -189572 InChI InChI=1S/C23H35N5O15P2S2/c24-20-15-21(26-9-25-20)28(10-27-15)22-18(32)16(30)12(40-22)7-38-44(34,35)43-45(36,37)39-8-13-17(31)19(23(33)41-13)42-14(29)4-2-1-3-11-5-6-46-47-11/h9-13,16-19,22-23,30-33H,1-8H2,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t11-,12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-18 -189572 InChIKey QVYAUSLTHSZPGE-PTDMADCPSA-M Marvin 26.1 7 2026-09-18 -189573 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3SC[C@@H]4[NH+]=C([O-])N[C@H]34)[C@@H]2O)[C@@H](O)[C@H]1O C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-18 -189573 InChI InChI=1S/C25H37N7O16P2S/c26-21-16-22(28-8-27-21)32(9-29-16)23-19(36)17(34)11(45-23)5-43-49(39,40)48-50(41,42)44-6-12-18(35)20(24(37)46-12)47-14(33)4-2-1-3-13-15-10(7-51-13)30-25(38)31-15/h8-13,15,17-20,23-24,34-37H,1-7H2,(H,39,40)(H,41,42)(H2,26,27,28)(H2,30,31,38)/p-1/t10-,11+,12+,13-,15-,17+,18+,19+,20+,23+,24?/m0/s1 C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-18 -189573 InChIKey GCWCBBFOEBTFCM-ZRNDBVKMSA-M Marvin 26.1 7 2026-09-18 -189574 SMILE CC(=O)OC(CO[*])COC([*])=O C6H8O5 0 Marvin 26.1 7 2026-09-18 -189583 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1ncn1ccnc21 C12H11N5O5P -1 Marvin 26.1 7 2026-09-18 -189585 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=Cc2nccn2C1=O C11H11N3O6P -1 Marvin 26.1 7 2026-09-18 -189586 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1N=C1NC=CN1C2=O C12H11N5O6P -1 Marvin 26.1 7 2026-09-18 -189587 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C C20H42NO2 1 Marvin 26.1 7 2026-09-18 -189587 InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 -189587 InChIKey YRXOQXUDKDCXME-YIVRLKKSSA-O Marvin 26.1 7 2026-09-18 -189631 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO6 1 Marvin 26.1 7 2026-09-18 -189632 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6 1 Marvin 26.1 7 2026-09-18 -189633 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H29N2O11 1 Marvin 26.1 7 2026-09-18 -189634 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O11 1 Marvin 26.1 7 2026-09-18 -189636 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C16H28NO11 1 Marvin 26.1 7 2026-09-18 -189637 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C15H26NO11 1 Marvin 26.1 7 2026-09-18 -189638 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C24H41N2O16 1 Marvin 26.1 7 2026-09-18 -189639 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H39N2O16 1 Marvin 26.1 7 2026-09-18 -189645 SMILE COc1cc(ccc1O)[C@@H](O)C[NH3+] C9H14NO3 1 Marvin 26.1 7 2026-09-18 -189645 InChI InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -189645 InChIKey YNYAYWLBAHXHLL-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -189646 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 -189646 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 -189646 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -189673 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189673 InChI InChI=1S/C31H53N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(37)50-27-25(39)21(49-31(27)41)17-47-53(44,45)51-52(42,43)46-16-20-24(38)26(40)30(48-20)36-19-35-23-28(32)33-18-34-29(23)36/h18-21,24-27,30-31,38-41H,2-17H2,1H3,(H,42,43)(H,44,45)(H2,32,33,34)/p-1/t20-,21-,24-,25-,26-,27-,30-,31?/m1/s1 C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189673 InChIKey KFLCWQDLOJLOAV-PPZPTHIZSA-M Marvin 26.1 7 2026-09-18 -189674 SMILE CCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189674 InChI InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/p-1/t18-,19-,22-,23-,24-,25-,28-,29?/m1/s1 C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189674 InChIKey UIDOGMGTRGOBRS-XTIGVTNDSA-M Marvin 26.1 7 2026-09-18 -189687 SMILE CCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189687 InChI InChI=1S/C27H45N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-18(33)46-23-21(35)17(45-27(23)37)13-43-49(40,41)47-48(38,39)42-12-16-20(34)22(36)26(44-16)32-15-31-19-24(28)29-14-30-25(19)32/h14-17,20-23,26-27,34-37H,2-13H2,1H3,(H,38,39)(H,40,41)(H2,28,29,30)/p-1/t16-,17-,20-,21-,22-,23-,26-,27?/m1/s1 C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189687 InChIKey JNNOTBZHIYZBTB-JVCKPCHYSA-M Marvin 26.1 7 2026-09-18 -189688 SMILE CCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189688 InChI InChI=1S/C25H41N5O15P2/c1-2-3-4-5-6-7-8-9-16(31)44-21-19(33)15(43-25(21)35)11-41-47(38,39)45-46(36,37)40-10-14-18(32)20(34)24(42-14)30-13-29-17-22(26)27-12-28-23(17)30/h12-15,18-21,24-25,32-35H,2-11H2,1H3,(H,36,37)(H,38,39)(H2,26,27,28)/p-1/t14-,15-,18-,19-,20-,21-,24-,25?/m1/s1 C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189688 InChIKey OWVFTUODSKMWAZ-GMCRMSNUSA-M Marvin 26.1 7 2026-09-18 -189693 SMILE CCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189693 InChI InChI=1S/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189693 InChIKey HMQLJKZQKUITKI-IUHSBPRQSA-M Marvin 26.1 7 2026-09-18 -189703 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O C24H47NO8P 0 Marvin 26.1 7 2026-09-18 -189844 SMILE CCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189844 InChI InChI=1S/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-15(29)11(39-21(17)31)7-37-43(34,35)41-42(32,33)36-6-10-14(28)16(30)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/p-1/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1 C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-18 -189844 InChIKey VCCDTGOUZKULQV-XOIFJVBMSA-M Marvin 26.1 7 2026-09-18 -189848 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-18 -189848 InChI InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/b14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-18 -189848 InChIKey OTAOWKWQWVDLPA-OZPUJIEZSA-N Marvin 26.1 7 2026-09-18 -189849 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -189849 InChI InChI=1S/C43H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -189849 InChIKey OUZIZLCUHUZKOQ-GKEUTSOASA-N Marvin 26.1 7 2026-09-18 -189850 SMILE CCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H23N2O2 1 Marvin 26.1 7 2026-09-18 -189851 SMILE CCCCCC\C=C/CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H41N2O2 1 Marvin 26.1 7 2026-09-18 -189854 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 -189855 SMILE [NH3+]CCCC[C@H](NC(=O)C[NH3+])C([*])=O C8H18N3O2 2 Marvin 26.1 7 2026-09-18 -189856 SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C[NH3+])C([*])=O C22H43N3O3 1 Marvin 26.1 7 2026-09-18 -189858 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C41H70NO8P 0 Marvin 26.1 7 2026-09-18 -189858 InChI InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39H,3-4,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H70NO8P 0 Marvin 26.1 7 2026-09-18 -189858 InChIKey WIHSZOXPODIZSW-KJIWEYRQSA-N Marvin 26.1 7 2026-09-18 -189859 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H72NO8P 0 Marvin 26.1 7 2026-09-18 -189859 InChI InChI=1S/C42H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,40,43H,4-5,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H72NO8P 0 Marvin 26.1 7 2026-09-18 -189859 InChIKey DCGZAURDQLFITG-RANGPUTESA-N Marvin 26.1 7 2026-09-18 -189860 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74NO8P 0 Marvin 26.1 7 2026-09-18 -189860 InChI InChI=1S/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3,(H,47,48)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-18 -189860 InChIKey NHTLNXKTYAMULV-WBFRYJMQSA-N Marvin 26.1 7 2026-09-18 -189861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-18 -189861 InChI InChI=1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-18 -189861 InChIKey TWKFKYIDQXCADO-HUGOHECISA-N Marvin 26.1 7 2026-09-18 -189862 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-18 -189862 InChI InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,32,34,43H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,35-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-18 -189862 InChIKey MAEOLZGXEMAHLZ-REGBRMSYSA-N Marvin 26.1 7 2026-09-18 -189868 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 -189868 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 -189868 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 -189869 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C42H51N10O9S -5 Marvin 26.1 7 2026-09-18 -189869 InChI InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)/p-5/t30-,31-,32-,33-,34-/m0/s1 C42H51N10O9S -5 Marvin 26.1 7 2026-09-18 -189869 InChIKey KTQKWSPZOZKAEE-LJADHVKFSA-I Marvin 26.1 7 2026-09-18 -189870 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C15H23N5O3 0 Marvin 26.1 7 2026-09-18 -189870 InChI InChI=1S/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O3 0 Marvin 26.1 7 2026-09-18 -189870 InChIKey PQBHGSGQZSOLIR-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 -190013 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -190013 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -190013 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -190019 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -190019 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -190019 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-18 -19168 SMILE CC12CCC3C(CCC4CCCCC34[*])C1CCC2=O C18H27O 0 Marvin 26.1 7 2026-09-18 -19203 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 -19203 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 -19203 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -19298 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 -19298 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 -19298 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 -19327 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -19327 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 -19327 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 -19333 SMILE COc1c(Cl)cc(Cl)cc1Cl C7H5Cl3O 0 Marvin 26.1 7 2026-09-18 -19333 InChI InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 C7H5Cl3O 0 Marvin 26.1 7 2026-09-18 -19333 InChIKey WCVOGSZTONGSQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -19351 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 -19351 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 -19351 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -19375 SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -19375 InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -19375 InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 -19418 SMILE CC([O-])=NC=C(C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-18 -19418 InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3 C8H8NO6 -3 Marvin 26.1 7 2026-09-18 -19418 InChIKey BHXUWJPOOLFBAP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -1949 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -1949 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -1949 InChIKey FOUJWBXBKVVHCJ-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 -19504 SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -19504 InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -19504 InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 -19566 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O5 0 Marvin 26.1 7 2026-09-18 -19566 InChI InChI=1S/C27H44O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21-22,28-29,31-32H,6-14H2,1-5H3/t16-,17-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C27H44O5 0 Marvin 26.1 7 2026-09-18 -19566 InChIKey CRAPXAGGASWTPU-VQOIUDCISA-N Marvin 26.1 7 2026-09-18 -1958 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O C10H12N5O4 1 Marvin 26.1 7 2026-09-18 -1958 InChI InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,6-7,10,17-18H,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H12N5O4 1 Marvin 26.1 7 2026-09-18 -1958 InChIKey CWNMDMYGRVHXDR-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -19641 SMILE CC(C)(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -19641 InChI InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -19641 InChIKey BWLBGMIXKSTLSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -19775 SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -19775 InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -19775 InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -19780 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[S-] C9H12N3O4S -1 Marvin 26.1 7 2026-09-18 -19780 InChI InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O4S -1 Marvin 26.1 7 2026-09-18 -19780 InChIKey RHFUOMFWUGWKKO-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -19812 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 -19812 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -19812 InChIKey INDVLXYUCBVVKW-PXBBAZSNSA-N Marvin 26.1 7 2026-09-18 -19950 SMILE COc1cc(cc(O)c1O)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 -19950 InChI InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 -19950 InChIKey KWCCUYSXAYTNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -19981 SMILE 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InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 -20710 InChIKey URNVSZVQLKHKDE-WAFXAADMSA-N Marvin 26.1 7 2026-09-18 -20712 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 -20712 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -20712 InChIKey VXBLCLVRWCLEOX-BFYSZXNBSA-N Marvin 26.1 7 2026-09-18 -20714 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 -20714 InChI 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InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 -20717 InChIKey WPHVOXMMNSLJSF-DAWJDVIISA-N Marvin 26.1 7 2026-09-18 -20747 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 -20747 InChI InChI=1S/C28H48O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-25,29H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,27-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -20747 InChIKey NBJZGNFIZZWBOJ-JSHJXQBASA-N Marvin 26.1 7 2026-09-18 -20750 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -20750 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C6H8O10P -3 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C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 -29579 InChI InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 -29579 InChIKey XOZIUKBZLSUILX-GIQCAXHBSA-N Marvin 26.1 7 2026-09-18 -295975 SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-18 -295975 InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-18 -295975 InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -29613 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C27H46O10 0 Marvin 26.1 7 2026-09-18 -29613 InChI InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1 C27H46O10 0 Marvin 26.1 7 2026-09-18 -29613 InChIKey WBLQSDZLJBWRPL-WQMXQYMNSA-N Marvin 26.1 7 2026-09-18 -29614 SMILE C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C C26H44O10 0 Marvin 26.1 7 2026-09-18 -29614 InChI InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1 C26H44O10 0 Marvin 26.1 7 2026-09-18 -29614 InChIKey SBBLTTCUMKGRJI-GYHYDPCPSA-N Marvin 26.1 7 2026-09-18 -29616 SMILE CC(C)C1=CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-18 -29616 InChI 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CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O C23H38O5 0 Marvin 26.1 7 2026-09-18 -29700 InChI InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 C23H38O5 0 Marvin 26.1 7 2026-09-18 -29700 InChIKey YJSXTLYNFBFHAT-HJOMEYPASA-N Marvin 26.1 7 2026-09-18 -29743 SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 -29743 InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 -29743 InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -29744 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 -29744 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 -29744 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-18 -29746 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-18 -29746 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-18 -29746 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-18 -29747 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -29747 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -29747 InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-M Marvin 26.1 7 2026-09-18 -29748 SMILE O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29748 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29748 InChIKey WTFXTQVDAKGDEY-HTQZYQBOSA-L Marvin 26.1 7 2026-09-18 -29749 SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 -29749 InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 -29749 InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -29751 SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-18 -29751 InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-18 -29751 InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-18 -29780 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29780 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29780 InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 -29805 SMILE OCC([O-])=O C2H3O3 -1 Marvin 26.1 7 2026-09-18 -29805 InChI InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C2H3O3 -1 Marvin 26.1 7 2026-09-18 -29805 InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -29806 SMILE [O-]C(=O)\C=C\C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 -29806 InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C4H2O4 -2 Marvin 26.1 7 2026-09-18 -29806 InChIKey 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Marvin 26.1 7 2026-09-18 -29920 SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-18 -29920 InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-18 -29920 InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -29934 SMILE O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29934 InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C10H8O6 -2 Marvin 26.1 7 2026-09-18 -29934 InChIKey FPWMCUPFBRFMLH-XGAOUMNUSA-L Marvin 26.1 7 2026-09-18 -29947 SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -29950 SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -29954 SMILE [*][NH2+][C@@H](Cc1c[nH]c2ccccc12)C([*])=O C11H11N2O 1 Marvin 26.1 7 2026-09-18 -29959 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -29959 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 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CC(C)C(=C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -30109 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -30109 InChIKey HLAWVOWADPNAGN-BAHZUFOISA-N Marvin 26.1 7 2026-09-18 -30154 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 -30154 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 -30154 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-18 -30156 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-18 -30156 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 -30156 InChIKey KVDQMARGGBLIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -30212 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -30232 SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 -30232 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -30232 InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 -30245 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 -30245 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 -30245 InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -30248 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-18 -32897 InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-18 -32898 SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-18 -32898 InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-18 -32898 InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-18 -32922 SMILE O[C@H]1C=CC=C([C@H]1O)c1ccccc1 C12H12O2 0 Marvin 26.1 7 2026-09-18 -32922 InChI InChI=1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1 C12H12O2 0 Marvin 26.1 7 2026-09-18 -32922 InChIKey UMAHGMFKBJHGME-NWDGAFQWSA-N Marvin 26.1 7 2026-09-18 -32955 SMILE [*]C1([*])OC1([*])[*] C2O 0 Marvin 26.1 7 2026-09-18 -32966 SMILE O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -32966 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -32966 InChIKey RNBGYGVWRKECFJ-ARQDHWQXSA-J Marvin 26.1 7 2026-09-18 -33007 SMILE [Cr+6] Cr 6 Marvin 26.1 7 2026-09-18 -33007 InChI InChI=1S/Cr/q+6 Cr 6 Marvin 26.1 7 2026-09-18 -33007 InChIKey JOPOVCBBYLSVDA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -33019 SMILE OP([O-])(=O)OP([O-])([O-])=O HO7P2 -3 Marvin 26.1 7 2026-09-18 -33019 InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 HO7P2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ C9H10O 0 Marvin 26.1 7 2026-09-18 -33227 InChIKey OOCCDEMITAIZTP-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 -33270 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -33270 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -33270 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 -33275 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -33275 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -33275 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 -33276 SMILE 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Marvin 26.1 7 2026-09-18 -36714 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -36714 InChIKey CBMYJHIOYJEBSB-GCXXXECGSA-N Marvin 26.1 7 2026-09-18 -36715 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 -36715 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -36715 InChIKey CBMYJHIOYJEBSB-VXZRPZIYSA-N Marvin 26.1 7 2026-09-18 -36729 SMILE C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 -36729 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 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26.1 7 2026-09-18 -3686 InChI InChI=1S/C15H12O3/c1-8-5-10-7-9-3-2-4-11(16)13(9)15(18)14(10)12(17)6-8/h2-6,16-17H,7H2,1H3 C15H12O3 0 Marvin 26.1 7 2026-09-18 -3686 InChIKey ZZBWSNKBZKPGAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3687 SMILE Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 C15H10O4 0 Marvin 26.1 7 2026-09-18 -3687 InChI InChI=1S/C15H10O4/c1-7-5-9-13(11(17)6-7)15(19)12-8(14(9)18)3-2-4-10(12)16/h2-6,16-17H,1H3 C15H10O4 0 Marvin 26.1 7 2026-09-18 -3687 InChIKey LQGUBLBATBMXHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -368997 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -368997 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -368997 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -36986 SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -36986 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 -47799 InChIKey WFZKUWGUJVKMHC-UKBUZQLGSA-N Marvin 26.1 7 2026-09-18 -47805 SMILE C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H42O3 0 Marvin 26.1 7 2026-09-18 -47805 InChI InChI=1S/C27H42O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-24,28,30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19-,22+,23-,24+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 -47805 InChIKey DDZHNKIBJQESJA-AHMPPUFCSA-N Marvin 26.1 7 2026-09-18 -47807 SMILE CS(=O)CCCCN=C=S C6H11NOS2 0 Marvin 26.1 7 2026-09-18 -47807 InChI InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 C6H11NOS2 0 Marvin 26.1 7 2026-09-18 -47807 InChIKey SUVMJBTUFCVSAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -47812 SMILE 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InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H18NO9S2 -1 Marvin 26.1 7 2026-09-18 -5411 InChIKey PLYQBXHVYUJNQB-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 -5415 SMILE CS(=O)CCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 -5415 InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/b13-8-/t7-,9-,10+,11-,12+,25?/m1/s1 C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 -5415 InChIKey GMMLNKINDDUDCF-BYNGITTOSA-M Marvin 26.1 7 2026-09-18 -541975 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 -541975 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C26H40O6/c1-31-24-21-22(16-18-23(24)27)17-19-26(30)32-20-14-12-10-8-6-4-2-3-5-7-9-11-13-15-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)/p-1/b19-17+ C26H39O6 -1 Marvin 26.1 7 2026-09-18 -55331 InChIKey DCZDUZNVOVFUCD-HTXNQAPBSA-M Marvin 26.1 7 2026-09-18 -55332 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 -55332 InChI InChI=1S/C12H22O10/c1-3-10(7(16)8(17)11(19)20-3)22-12-9(18)6(15)5(14)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6-,7-,8+,9+,10-,11?,12-/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 -55332 InChIKey VFLUXFSSKVKHEL-OAAPHKSHSA-N Marvin 26.1 7 2026-09-18 -55376 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -55376 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -55376 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -55377 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 -55377 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 -55377 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-18 -55406 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -55406 InChI InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9?,10-,11-/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -55406 InChIKey MRAAUGYJHQVNBA-SMALESJGSA-N Marvin 26.1 7 2026-09-18 -55430 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H82NO7P 0 Marvin 26.1 7 2026-09-18 -55430 InChI InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-/t43-/m1/s1 C44H82NO7P 0 Marvin 26.1 7 2026-09-18 -55430 InChIKey DUUSFCFZBREELS-WWBBCYQPSA-N Marvin 26.1 7 2026-09-18 -55458 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -55458 InChI InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/p-1/t7-,8-,9-,11-/m1/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -55458 InChIKey MAKBMGXNXXXBFE-TURQNECASA-M Marvin 26.1 7 2026-09-18 -55465 SMILE [O-]c1c([*])c([*])c2C(=O)C(=C([*])Oc2c1[*])c1c([*])c([*])c([*])c([*])c1[*] C15O3 -1 Marvin 26.1 7 2026-09-18 -55467 SMILE COc1cc2OCOc2cc1C1=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C29H32O16 0 Marvin 26.1 7 2026-09-18 -55467 InChI InChI=1S/C29H32O16/c1-37-15-5-19-18(42-11-43-19)3-12(15)14-7-39-16-6-20(17(38-2)4-13(16)22(14)31)44-27-25(34)24(33)23(32)21(45-27)8-40-28-26(35)29(36,9-30)10-41-28/h3-7,21,23-28,30,32-36H,8-11H2,1-2H3/t21-,23-,24+,25-,26+,27-,28-,29-/m1/s1 C29H32O16 0 Marvin 26.1 7 2026-09-18 -55467 InChIKey KAZTVTFKDLJVBH-PNJBZCJOSA-N Marvin 26.1 7 2026-09-18 -55469 SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 -55474 SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 -55515 SMILE CC(O)=NCCc1c[nH]c2ccccc12 C12H14N2O 0 Marvin 26.1 7 2026-09-18 -55515 InChI InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15) C12H14N2O 0 Marvin 26.1 7 2026-09-18 -55515 InChIKey NVUGEQAEQJTCIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -55529 SMILE O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -55529 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -55529 InChIKey XGILAAMKEQUXLS-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -55535 SMILE CC(C)C[C@@H](O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-18 -55535 InChI InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1/t5-/m1/s1 C6H11O3 -1 Marvin 26.1 7 2026-09-18 -55535 InChIKey LVRFTAZAXQPQHI-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -55550 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-18 -55550 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1 C30H36O16 0 Marvin 26.1 7 2026-09-18 -55550 InChIKey OBZQFWQGMXWKEI-VUYKUYEJSA-N Marvin 26.1 7 2026-09-18 -566274 SMILE O=C[CH-]C=O C3H3O2 -1 Marvin 26.1 7 2026-09-18 -566274 InChI InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 -566274 InChIKey QWKKIZCNXSQQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -566789 SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-18 -566789 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 -566789 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -5672 SMILE CCCCCC(C)=O C7H14O 0 Marvin 26.1 7 2026-09-18 -5672 InChI InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 C7H14O 0 Marvin 26.1 7 2026-09-18 -5672 InChIKey CATSNJVOTSVZJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57251 SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -57251 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -57251 InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 -57252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57252 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57252 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 -57253 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57253 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57253 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 -57254 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57254 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57254 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -57257 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57257 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57257 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-18 -57258 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])([O-])=O C10H14N5O9P -2 Marvin 26.1 7 2026-09-18 -57258 InChI InChI=1S/C10H15N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H6-,11,12,13,14,15,16,19,20,21,22)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H14N5O9P -2 Marvin 26.1 7 2026-09-18 -57258 InChIKey LDFROSMHEXJMKZ-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -57259 SMILE OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -57259 InChI InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -57259 InChIKey KBDKAJNTYKVSEK-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -57260 SMILE CC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57260 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57260 InChIKey PMWATMXOQQZNBX-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 -57261 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 -57261 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 -57261 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -57262 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10P -1 Marvin 26.1 7 2026-09-18 -57263 SMILE [O-]C(=O)C=C1OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -57263 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -57263 InChIKey AYFXPGXAZMFWNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57264 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -57264 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -57264 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -57265 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C19H29NO18P -1 Marvin 26.1 7 2026-09-18 -57266 SMILE CC(=O)C1=C([O-])C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@]2(C)C1=O C18H15O7 -1 Marvin 26.1 7 2026-09-18 -57266 InChI InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-1/t18-/m1/s1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -57266 InChIKey WEYVVCKOOFYHRW-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 -57267 SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57267 InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57267 InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 -57268 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -57268 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -57268 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-18 -57270 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -57270 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -57270 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -57271 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -57271 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -57271 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -57273 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57273 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57273 InChIKey JODIKEOQZLFXPK-JGQUBWHWSA-L Marvin 26.1 7 2026-09-18 -57274 SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 -57274 InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 -57274 InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57275 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57275 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57275 InChIKey YSYKRGRSMLTJNL-VXZFDXESSA-K Marvin 26.1 7 2026-09-18 -57277 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -57277 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -57277 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57278 SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4 -1 Marvin 26.1 7 2026-09-18 -57279 SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -57279 InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -57279 InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57283 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -57283 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -57283 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -57284 SMILE COc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -57284 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -57284 InChIKey DANYIYRPLHHOCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57286 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57286 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57286 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -57287 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -57287 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -57287 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 -57288 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57288 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57288 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 -57289 SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -57289 InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -57289 InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 -57290 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 -57290 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 -57290 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57291 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57291 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57291 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 -57292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC([O-])=O C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57292 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57292 InChIKey VNOYUJKHFWYWIR-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 -57293 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -57293 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -57293 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-18 -57295 SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -57295 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -57295 InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 -57296 SMILE O[C@H](NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 -57296 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 -57296 InChIKey NWZYYCVIOKVTII-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 -57297 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -57297 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -57297 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 -57298 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -57298 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -57298 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-18 -57300 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -57300 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -57300 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 -57301 SMILE [NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-18 -57301 InChI InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-18 -57301 InChIKey BONQGFBLZGPXMG-PIYBLCFFSA-N Marvin 26.1 7 2026-09-18 -57302 SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -57302 InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -57302 InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 -57303 SMILE NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O C9H16N4O3 0 Marvin 26.1 7 2026-09-18 -57303 InChI InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C9H16N4O3 0 Marvin 26.1 7 2026-09-18 -57303 InChIKey UYADDEKIZFRINK-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -57304 SMILE NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -57304 InChI InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -57304 InChIKey OHWCFZJEIHZWMN-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -57305 SMILE [NH3+]CC([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 -57305 InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C2H5NO2 0 Marvin 26.1 7 2026-09-18 -57305 InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57306 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 -57306 InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 -57306 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 -57307 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -57307 InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -57307 InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57308 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -57308 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -57308 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -57309 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -57309 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -57309 InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -57310 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -57310 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -57310 InChIKey ATZKAUGGNMSCCY-VYCBRMPGSA-K Marvin 26.1 7 2026-09-18 -57311 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1(O)CCCCC1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57311 InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57311 InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -57312 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57312 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57312 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 -57313 SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -57314 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -57315 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57315 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57315 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 -57316 SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57316 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57316 InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 -57317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57317 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57317 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 -57318 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -57319 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -57321 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 -57321 InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 -57321 InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-18 -57325 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57325 InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57325 InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-18 -57326 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57326 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57326 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 -57327 SMILE C[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57327 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13+,16+,17+,18-,22+/m0/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57327 InChIKey MZFOKIKEPGUZEN-IBNUZSNCSA-H Marvin 26.1 7 2026-09-18 -57328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(O)=NCCC([O-])=NCCS C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 -57328 InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-18 -57328 InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-18 -57329 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57329 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57329 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57330 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57330 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57330 InChIKey IRFYVBULXZMEDE-DEEZISNZSA-I Marvin 26.1 7 2026-09-18 -57331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 -57331 InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 -57331 InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57332 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57332 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57332 InChIKey KFWWCMJSYSSPSK-PAXLJYGASA-I Marvin 26.1 7 2026-09-18 -57333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -57333 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -57333 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 -57334 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57334 InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57334 InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-18 -57335 SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57335 InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57335 InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-18 -57336 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57336 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57336 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-18 -57337 SMILE C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57337 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57337 InChIKey PMWATMXOQQZNBX-DKBZLLMOSA-I Marvin 26.1 7 2026-09-18 -57338 SMILE CC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57338 InChI InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57338 InChIKey AEWHYWSPVRZHCT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -57339 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57339 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57339 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-18 -57340 SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57340 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57340 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 -57341 SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57341 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57341 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 -57342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57342 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57342 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57343 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57343 InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57343 InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 -57344 SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57344 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57344 InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -57345 SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57345 InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57345 InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -57346 SMILE C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57346 InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57346 InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-18 -57347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -57348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57348 InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57348 InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -57349 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57349 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57349 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -57350 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57350 InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57350 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -57351 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57351 InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57351 InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-18 -57352 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57352 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57352 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 -57353 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CC([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57353 InChI InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57353 InChIKey URTLOTISFJPPOU-DEGQQWIJSA-H Marvin 26.1 7 2026-09-18 -57354 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -57354 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -57354 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57355 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57355 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57355 InChIKey DMZOKBALNZWDKI-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -57356 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 -57356 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 -57356 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 -57357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57357 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57357 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -57358 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 -57358 InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 -57358 InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 -57359 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57359 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57359 InChIKey JLSPXYVUFSDGNY-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -57360 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57360 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57360 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -57361 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57361 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57361 InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 -57362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57362 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57362 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-18 -57363 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57363 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57363 InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-18 -57364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57364 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -57364 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-18 -57365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -57365 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -57365 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 -57366 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57366 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -57366 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-18 -57367 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57367 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57367 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -57368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57368 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57368 InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-18 -57369 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57369 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57369 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC[C@H]1SC[C@H]2[NH+]=C([O-])N[C@@H]12 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 -57370 InChI InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 -57370 InChIKey WNMONPKUDXWVKE-OLABLILRSA-I Marvin 26.1 7 2026-09-18 -57371 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57371 InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57371 InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -57373 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -57373 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -57373 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-18 -57374 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57374 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57374 InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -57375 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57375 InChI InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57375 InChIKey YMCXGHLSVALICC-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -57376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57376 InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57376 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 -57377 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57377 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57377 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 -57378 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57378 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57378 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-18 -57379 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57379 InChI InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57379 InChIKey MNBKLUUYKPBKDU-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -57380 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57380 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57380 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -57381 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57381 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57381 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 -57382 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57382 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -57382 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-18 -57383 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57383 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57383 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 -57384 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=O C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57384 InChI InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57384 InChIKey LTYOQGRJFJAKNA-DVVLENMVSA-H Marvin 26.1 7 2026-09-18 -57385 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57385 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57385 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -57386 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57386 InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57386 InChIKey KQMZYOXOBSXMII-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -57387 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57387 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57387 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 -57388 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57388 InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 -57388 InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-18 -57389 SMILE CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57389 InChI InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57389 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -57390 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccccc1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57390 InChI InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57390 InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -57391 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57391 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57391 InChIKey NRJQGHHZMSOUEN-ZJGVPSKGSA-I Marvin 26.1 7 2026-09-18 -57392 SMILE CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57392 InChI InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57392 InChIKey QAQREVBBADEHPA-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -57393 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -57393 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -57393 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 -57394 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57394 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57394 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -57395 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -57395 InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -57395 InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -57396 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57396 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -57396 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -57397 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -57397 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -57397 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-18 -57398 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57398 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57398 InChIKey BGKHCLZFGPIKKU-LDDQNKHRSA-M Marvin 26.1 7 2026-09-18 -57399 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57399 InChI 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C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -57432 InChI InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -57432 InChIKey ZCTUNYRXJKLWPY-LLCOKINKSA-M Marvin 26.1 7 2026-09-18 -57433 SMILE C[NH2+]CC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57433 InChI InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57433 InChIKey FSYKKLYZXJSNPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57434 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -57434 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -57434 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -57435 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CCC([O-])=O)C([O-])=O C17H27O7 -3 Marvin 26.1 7 2026-09-18 -57435 InChI InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C17H27O7 -3 Marvin 26.1 7 2026-09-18 -57435 InChIKey QFOFNCNFUGQWTO-DYVFJYSZSA-K Marvin 26.1 7 2026-09-18 -57436 SMILE C[C@H]([NH3+])C[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -57436 InChI InChI=1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -57436 InChIKey NGDLSXMSQYUVSJ-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 -57437 SMILE CCC1=C(C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])[C@H](C)\C\4=C\C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -57437 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -57437 InChIKey XAVVMXGLKJSJDU-NSNBCYBJSA-K Marvin 26.1 7 2026-09-18 -57438 SMILE C\C=C1\C(C)C([O-])=N\C\1=C/C1=[NH+]/C(=C\c2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 -57438 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15- C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 -57438 InChIKey CNEWLWMGPFUJPG-SEJZCTRTSA-L Marvin 26.1 7 2026-09-18 -57439 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -57439 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -57439 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 -57440 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -57440 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -57440 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57441 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -57441 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -57441 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -57442 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -57442 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -57442 InChIKey IMUGYKFHMJLTOU-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 -57443 SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -57443 InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -57443 InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 -57444 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57444 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57444 InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 -57445 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -57445 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -57445 InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-M Marvin 26.1 7 2026-09-18 -57446 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57446 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57446 InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 -57447 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57447 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57447 InChIKey QQUFCXFFOZDXLA-GTYUHVKWSA-M Marvin 26.1 7 2026-09-18 -57448 SMILE CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -57448 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -57448 InChIKey WPLPEZUSILBTGP-LTNYKQEOSA-M Marvin 26.1 7 2026-09-18 -57449 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57449 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57449 InChIKey SGTUOBURCVMACZ-CIQDQOFUSA-M Marvin 26.1 7 2026-09-18 -57450 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57450 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57450 InChIKey JNUUNUQHXIOFDA-JGKLHWIESA-M Marvin 26.1 7 2026-09-18 -57451 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -57451 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -57451 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -57452 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -57452 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -57452 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -57453 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 -57453 InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 -57453 InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -57454 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -57454 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -57454 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 -57455 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 -57455 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 -57455 InChIKey MEANFMOQMXYMCT-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 -57456 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=[NH2+])C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 -57456 InChI InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-1/t12-,13-/m0/s1 C20H23N8O6 -1 Marvin 26.1 7 2026-09-18 -57456 InChIKey YCWUVLPMLLBDCU-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -57457 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 -57457 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 -57457 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-18 -57459 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -57459 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -57459 InChIKey WTQYWNWRJNXDEG-VXUTWAGNSA-O Marvin 26.1 7 2026-09-18 -57460 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -57460 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -57460 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 -57461 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57461 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -57461 InChIKey VNYSSYRCGWBHLG-AMOLWHMGSA-M Marvin 26.1 7 2026-09-18 -57462 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -57462 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -57462 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 -57463 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -57463 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -57463 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-18 -57464 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 -57464 InChI InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 -57464 InChIKey DCTLYFZHFGENCW-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -57466 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57466 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57466 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 -57467 SMILE CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57467 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57467 InChIKey PLWDMWAXENHPLY-PDBSFCERSA-M Marvin 26.1 7 2026-09-18 -57468 SMILE CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57468 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -57468 InChIKey NMONGVDUESEHOK-MPOZZNMKSA-M Marvin 26.1 7 2026-09-18 -57469 SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 -57469 InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 -57469 InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -57470 SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 -57470 InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 -57470 InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -57471 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 -57471 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 -57471 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-18 -57472 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -57472 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -57472 InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 -57473 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 -57473 InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 -57473 InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-18 -57474 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -57474 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -57474 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 -57475 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -57475 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -57475 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -57476 SMILE [NH3+][C@@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57476 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57476 InChIKey UKAUYVFTDYCKQA-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -57477 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57477 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57477 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 -57478 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -57478 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -57478 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 -57479 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -57479 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -57479 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57482 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -57482 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -57482 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 -57483 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -57483 InChI InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -57483 InChIKey JDTUMPKOJBQPKX-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 -57484 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 -57484 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 -57484 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -57485 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -57485 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -57485 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -57486 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -57486 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -57486 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57487 SMILE CC(=NO)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-18 -57487 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1 C3H4NO3 -1 Marvin 26.1 7 2026-09-18 -57487 InChIKey MVGBKLTYYAYYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57488 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 -57488 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 -57488 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57490 SMILE CN(CC([O-])=O)C([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -57490 InChI InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -57490 InChIKey SREKYKXYSQMOIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57491 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 -57491 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 -57491 InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N Marvin 26.1 7 2026-09-18 -57492 SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-18 -57492 InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 -57492 InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57493 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 -57493 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-18 -57493 InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-18 -57496 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 -57496 InChI InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+ C7H3O6 -3 Marvin 26.1 7 2026-09-18 -57496 InChIKey KJOVGYUGXHIVAY-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 -57498 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -57498 InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -57498 InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 -57499 SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -57499 InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -57499 InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57501 SMILE [NH3+][C@@H](CCC([O-])=O)C=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57501 InChI InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57501 InChIKey MPUUQNGXJSEWTF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57502 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-18 -57502 InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-18 -57502 InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 -57503 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 -57504 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-18 -57504 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-18 -57504 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -57505 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-18 -57505 InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-18 -57505 InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -57506 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -57506 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -57506 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -57508 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 -57508 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 -57508 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 -57509 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -57509 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -57509 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -57510 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57510 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57510 InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-18 -57511 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 -57511 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 -57511 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 -57512 SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 -57513 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -57513 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -57513 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-18 -57516 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC([O-])=O)OC(C)(C)[C@@H]1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-18 -57516 InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-18 -57516 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-18 -57518 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-18 -57518 InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-18 -57518 InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-18 -57520 SMILE C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -57520 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -57520 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -57521 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57521 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57521 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-18 -57522 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-18 -57522 InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-18 -57522 InChIKey DUAVZCXHIINBQU-ILGMQVKHSA-N Marvin 26.1 7 2026-09-18 -57524 SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -57524 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -57524 InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -57526 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -57526 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -57526 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 -57527 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -57527 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -57527 InChIKey JAGVZTPGBCMIPN-GDJBGNAASA-L Marvin 26.1 7 2026-09-18 -57528 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -57528 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -57528 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57529 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@H]2O C24H31O8 -1 Marvin 26.1 7 2026-09-18 -57529 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 -57529 InChIKey MUOHJTRCBBDUOW-FNUZHIFDSA-M Marvin 26.1 7 2026-09-18 -57531 SMILE [NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O C3H6NO6S -1 Marvin 26.1 7 2026-09-18 -57531 InChI InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO6S -1 Marvin 26.1 7 2026-09-18 -57531 InChIKey LFZGUGJDVUUGLK-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -57533 SMILE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -57533 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -57533 InChIKey OINNEUNVOZHBOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -57534 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7P -2 Marvin 26.1 7 2026-09-18 -57535 SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -57535 InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -57535 InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -57536 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 -57536 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 -57536 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 -57537 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H14NO12P -3 Marvin 26.1 7 2026-09-18 -57538 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1C([O-])=O C10H9N2O11P -4 Marvin 26.1 7 2026-09-18 -57538 InChI InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-4/t4-,6-,7-,8-/m1/s1 C10H9N2O11P -4 Marvin 26.1 7 2026-09-18 -57538 InChIKey KYOBSHFOBAOFBF-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -57539 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57539 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57539 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-18 -57540 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -57540 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -57540 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-18 -57541 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -57541 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -57541 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 -57542 SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4 -1 Marvin 26.1 7 2026-09-18 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2026-09-18 -57547 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 -57548 SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -57548 InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -57548 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57549 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -57549 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -57549 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 -57551 SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-18 -57551 InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 -57551 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -57552 SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 -57552 InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 -57552 InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -57553 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -57553 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 -57554 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 -57554 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-18 -57554 InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-18 -57555 SMILE [NH3+][C@@H](CC(Cl)=C)C([O-])=O C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 -57555 InChI InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C5H8ClNO2 0 Marvin 26.1 7 2026-09-18 -57555 InChIKey WLZNZXQYFWOBGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57556 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 -57556 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 -57556 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 -57557 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -57557 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -57557 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 -57558 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 -57558 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 -57558 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 -57559 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57559 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57559 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-18 -57560 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -57561 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 -57561 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 -57561 InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -57562 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -57562 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -57562 InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 -57566 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -57566 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -57566 InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -57567 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 -57567 InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 -57567 InChIKey OFBHPPMPBOJXRT-DPXQIYNJSA-J Marvin 26.1 7 2026-09-18 -57569 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -57569 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -57569 InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 -57575 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H17O8 -1 Marvin 26.1 7 2026-09-18 -57575 InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-18 -57575 InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-18 -57578 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -57578 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -57578 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57579 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57579 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57579 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 -57581 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -57581 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -57581 InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -57582 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -57582 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -57582 InChIKey UIVJXHWSIFBBCY-OZZQZGJZSA-L Marvin 26.1 7 2026-09-18 -57583 SMILE [O-]C(=O)C1=CC=CC(=O)C1=N C7H4NO3 -1 Marvin 26.1 7 2026-09-18 -57583 InChI InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1 C7H4NO3 -1 Marvin 26.1 7 2026-09-18 -57583 InChIKey BQEPLNUEGNSUTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57584 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57584 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57584 InChIKey VFRROHXSMXFLSN-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 -57585 SMILE CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 -57585 InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 -57585 InChIKey KGVAAXZLUAKZEO-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -57586 SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 -57586 InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 -57586 InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 -57589 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 -57589 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 -57589 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -57590 SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -57590 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -57590 InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -57592 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -57592 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -57592 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57593 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -57593 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -57593 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57594 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -57594 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -57594 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -57595 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -57595 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -57595 InChIKey HNDVDQJCIGZPNO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -57597 SMILE OC[C@@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -57597 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -57597 InChIKey AWUCVROLDVIAJX-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -57598 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 -57598 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 -57598 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57599 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 -57601 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 -57601 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 -57601 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57603 SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-18 -57603 InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-18 -57603 InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57604 SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 -57604 InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 -57604 InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 -57605 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O C10H11N5O5 0 Marvin 26.1 7 2026-09-18 -57605 InChI InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1 C10H11N5O5 0 Marvin 26.1 7 2026-09-18 -57605 InChIKey IBYWUFHJUDTSOC-SOVPELCUSA-N Marvin 26.1 7 2026-09-18 -57607 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H61NO15P -1 Marvin 26.1 7 2026-09-18 -57607 InChI InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 C35H61NO15P -1 Marvin 26.1 7 2026-09-18 -57607 InChIKey XGECXLDCKVMKRN-KPBLUZLMSA-M Marvin 26.1 7 2026-09-18 -57608 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -57608 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -57608 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 -57609 SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -57609 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -57609 InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -57610 SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-18 -57610 InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-18 -57610 InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -57612 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 -57612 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 -57612 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57618 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -57618 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -57618 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -57621 SMILE [O-]C(=O)CC(Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 -57621 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O4 -2 Marvin 26.1 7 2026-09-18 -57621 InChIKey GTOFKXZQQDSVFH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57623 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -57623 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -57623 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -57626 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C32H41O14 -1 Marvin 26.1 7 2026-09-18 -57626 InChI InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 C32H41O14 -1 Marvin 26.1 7 2026-09-18 -57626 InChIKey FYIKIBQJAJRKQM-WNCNYDOCSA-M Marvin 26.1 7 2026-09-18 -57627 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57627 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57627 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-18 -57628 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -57628 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -57628 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57629 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57629 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57629 InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 -57630 SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57630 InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57630 InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57631 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57631 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14?,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57631 InChIKey LOULRGSWJAXPFN-RJJWCKLQSA-K Marvin 26.1 7 2026-09-18 -57632 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57632 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -57632 InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-18 -57634 SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57634 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57634 InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 -57635 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -57635 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -57635 InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-18 -57637 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -57637 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -57637 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57638 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57638 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-18 -57639 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -57639 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 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O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 -57644 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 -57644 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 -57646 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26 -1 Marvin 26.1 7 2026-09-18 -57647 SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -57647 InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -57647 InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57649 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57649 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -57649 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 -57653 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -57653 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -57653 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 -57654 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -57654 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 -57654 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 -57655 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -57655 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -57655 InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-18 -57656 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 -57656 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 -57656 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 -57657 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 -57657 InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-18 -57657 InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-18 -57658 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -57660 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57660 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57660 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 -57661 SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -57661 InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -57661 InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -57662 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -57662 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -57662 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -57664 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -57664 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -57664 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57665 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -57665 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -57665 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-18 -57666 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 -57667 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -57667 InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -57667 InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 -57668 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -57668 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -57668 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 -57670 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 -57671 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -57671 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 -57671 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 -57672 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 -57672 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 -57672 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 -57673 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -57673 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -57673 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -57674 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6P -2 Marvin 26.1 7 2026-09-18 -57676 SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-18 -57676 InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-18 -57676 InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57677 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C23H39O6P -2 Marvin 26.1 7 2026-09-18 -57677 InChI InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C23H39O6P -2 Marvin 26.1 7 2026-09-18 -57677 InChIKey BJLPWUCPFAJINB-UAQSTNRTSA-L Marvin 26.1 7 2026-09-18 -57678 SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-18 -57678 InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-18 -57678 InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57679 SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 -57679 InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 -57679 InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5768 SMILE C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -5768 InChI InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ C15H24 0 Marvin 26.1 7 2026-09-18 -5768 InChIKey FAMPSKZZVDUYOS-HRGUGZIWSA-N Marvin 26.1 7 2026-09-18 -57680 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 -57680 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 -57680 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -57681 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -57681 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -57681 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -57682 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -57682 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -57682 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 -57684 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57684 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57684 InChIKey HXXFSFRBOHSIMQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 -57685 SMILE OC[C@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -57685 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -57685 InChIKey AWUCVROLDVIAJX-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -57688 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 -57688 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 -57688 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -57689 SMILE [NH3+]C([*])([*])C([O-])=O C2H3NO2 0 Marvin 26.1 7 2026-09-18 -57690 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57690 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57690 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -57691 SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3 0 Marvin 26.1 7 2026-09-18 -57692 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -57692 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -57692 InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 -57693 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57693 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57693 InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 -57694 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -57694 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -57694 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57695 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -57695 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -57695 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -57697 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -57697 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -57697 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-18 -57698 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -57698 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -57698 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-18 -57699 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 -57699 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 -57699 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 -57700 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -57700 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -57700 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57701 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 -57701 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 -57701 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 -57702 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -57702 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -57702 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -57703 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -57703 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -57703 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57705 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -57705 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -57705 InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-18 -57706 SMILE [O-]C(=O)CCC=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -57706 InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -57706 InChIKey UIUJIQZEACWQSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57708 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 -57708 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 -57708 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57710 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 -57710 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 -57710 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57711 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -57711 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -57711 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 -57712 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 -57712 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 -57712 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57713 SMILE [O-]C(=O)\C=C/C(/C=C\C([O-])=O)=CC([O-])=O C9H5O6 -3 Marvin 26.1 7 2026-09-18 -57713 InChI InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2- C9H5O6 -3 Marvin 26.1 7 2026-09-18 -57713 InChIKey WKDXBDTUVVLFQV-CCAGOZQPSA-K Marvin 26.1 7 2026-09-18 -57716 SMILE CC(=O)OCC[C@H]([NH3+])C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 -57716 InChI InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 -57716 InChIKey FCXZBWSIAGGPCB-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -57719 SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -57719 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -57719 InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -57720 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57720 InChI InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57720 InChIKey YXJDFQJKERBOBM-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 -57721 SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -57721 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -57721 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -57722 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 -57722 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 -57722 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 -57723 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -57723 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -57723 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 -57726 SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -57726 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -57726 InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -57727 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -57727 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24-,25+,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -57727 InChIKey RGBIJPWAWLXPOC-XUJYPJAKSA-E Marvin 26.1 7 2026-09-18 -57728 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-18 -57728 InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 -57728 InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 -57729 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 -57729 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 -57729 InChIKey MPDGHEJMBKOTSU-GBWCSKBLSA-M Marvin 26.1 7 2026-09-18 -57730 SMILE Oc1ccc(cc1O)[N+]([O-])=O C6H5NO4 0 Marvin 26.1 7 2026-09-18 -57730 InChI InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H C6H5NO4 0 Marvin 26.1 7 2026-09-18 -57730 InChIKey XJNPNXSISMKQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57731 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -57731 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -57731 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -57733 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57733 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57733 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 -57734 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57734 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57734 InChIKey HXXFSFRBOHSIMQ-ZOSDKUOISA-L Marvin 26.1 7 2026-09-18 -57735 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -57735 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -57735 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57737 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57737 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57737 InChIKey FNZLKVNUWIIPSJ-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 -57738 SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 -57740 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -57740 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -57740 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -57741 SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -57741 InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -57741 InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57742 SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-18 -57742 InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-18 -57742 InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57743 SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-18 -57743 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-18 -57743 InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57744 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -57744 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -57744 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-18 -57745 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -57745 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -57745 InChIKey AOMLMYXPXUTBQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57746 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -57746 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -57746 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -57747 SMILE [NH3+][C@@H](Cn1cccn1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -57747 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -57747 InChIKey PIGOPELHGLPKLL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -57752 SMILE O[C@@H](Cc1cnc[nH]1)C([O-])=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -57752 InChI InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -57752 InChIKey ACZFBYCNAVEFLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -57753 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -57753 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -57753 InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-18 -57754 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 -57754 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 -57754 InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-M Marvin 26.1 7 2026-09-18 -57755 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57755 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57755 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -57756 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -57756 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -57756 InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-18 -57757 SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57757 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57757 InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-18 -57758 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -57758 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -57758 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -57760 SMILE CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 -57760 InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 -57760 InChIKey QGWDYPREORDRIT-LPXJIFNVSA-M Marvin 26.1 7 2026-09-18 -57761 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -57761 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -57761 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57762 SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -57762 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -57762 InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57763 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-18 -57763 InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-18 -57763 InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-18 -57764 SMILE CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 -57764 InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-18 -57764 InChIKey QIIZYFWCULOBMW-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 -57766 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 -57766 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 -57766 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57767 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -57767 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -57767 InChIKey ARBDURHEPGRPSR-GEADQAOESA-J Marvin 26.1 7 2026-09-18 -57768 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-18 -57768 InChI InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -57768 InChIKey GVECSFFLZYNEBO-PDXJTRCTSA-M Marvin 26.1 7 2026-09-18 -57769 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -57769 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -57769 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-18 -57770 SMILE Oc1ccc(\C=C\C([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 -57770 InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 -57770 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -57772 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -57772 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -57772 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -57773 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -57773 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -57773 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -57774 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -57774 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -57774 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57775 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-18 -57775 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-18 -57775 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57776 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -57776 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -57776 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 -57777 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 -57777 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 -57777 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57779 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -57779 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -57779 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -57781 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -57781 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -57781 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57782 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-18 -57782 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-18 -57782 InChIKey JOVLCJDINAUYJW-VWUMJDOOSA-M Marvin 26.1 7 2026-09-18 -57783 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -57783 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -57783 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 -57787 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -57787 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -57787 InChIKey BWVNOTYEDMJNDA-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 -57790 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 -57790 InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21- C24H30NO4 1 Marvin 26.1 7 2026-09-18 -57790 InChIKey LPWHBGUXJFSETQ-XUTJKUGGSA-O Marvin 26.1 7 2026-09-18 -57791 SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -57791 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -57791 InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-18 -57792 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -57792 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -57792 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 -57795 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -57797 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -57797 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -57797 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 -57798 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57798 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -57798 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-18 -57799 SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -57799 InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -57799 InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57800 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 -57800 InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 -57800 InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 -57801 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-18 -57801 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-18 -57801 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -57803 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-18 -57803 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 -57803 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -57804 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -57804 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -57804 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57805 SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -57805 InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -57805 InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -57808 SMILE [NH3+]C(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 -57808 InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2 C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 -57808 InChIKey QLAHWTNCEYYDRR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57809 SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-18 -57809 InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-18 -57809 InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -57811 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 -57811 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 -57811 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -57812 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 -57812 InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 -57812 InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-18 -57814 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-18 -57814 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-18 -57814 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57817 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 -57817 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 -57817 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 -57818 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 -57818 InChI InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H7,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 -57818 InChIKey RSUNJXJDNOCURF-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 -57820 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-18 -57820 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-18 -57820 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -57822 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -57822 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -57822 InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 -57823 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -57823 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -57823 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 -57824 SMILE OC(=[NH+]C([O-])=N)C([O-])=O C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 -57824 InChI InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C3H3N2O4 -1 Marvin 26.1 7 2026-09-18 -57824 InChIKey UWBHMRBRLOJJAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57825 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -57825 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -57825 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57826 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -57826 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 -57826 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57828 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57828 InChI InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -57828 InChIKey RIOZVCDMYGAYCJ-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 -57829 SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57829 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -57829 InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -57830 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 -57830 InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 -57830 InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-18 -57831 SMILE OCC1COP([O-])(=O)O1 C3H6O5P -1 Marvin 26.1 7 2026-09-18 -57831 InChI InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 C3H6O5P -1 Marvin 26.1 7 2026-09-18 -57831 InChIKey PXLGNXWMKNZOAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57832 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H32NO18 -1 Marvin 26.1 7 2026-09-18 -57833 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -57833 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -57833 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57834 SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-18 -57834 InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-18 -57834 InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -57835 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 -57835 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 -57835 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -57836 SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4 -7 Marvin 26.1 7 2026-09-18 -57838 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -57838 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -57838 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57839 SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57839 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57839 InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 -57840 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 -57840 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 -57840 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57841 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -57841 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -57841 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57842 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -57842 InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -57842 InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-18 -57843 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -57843 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -57843 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -57844 SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -57844 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -57844 InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57845 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 -57845 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 -57845 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -57846 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -57846 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -57846 InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-18 -57848 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-18 -57848 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-18 -57848 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -57849 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -57849 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -57849 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -57850 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -57850 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -57850 InChIKey DLGJWSVWTWEWBJ-ZTVLJYEESA-L Marvin 26.1 7 2026-09-18 -57851 SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-18 -57851 InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-18 -57851 InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-18 -57853 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -57853 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -57853 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57854 SMILE NC(=[NH2+])NCCCC=O C5H12N3O 1 Marvin 26.1 7 2026-09-18 -57854 InChI InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1 C5H12N3O 1 Marvin 26.1 7 2026-09-18 -57854 InChIKey VCOFTLCIPLEZKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57856 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -57856 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -57856 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 -57857 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-18 -57857 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-18 -57857 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57858 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -57858 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-18 -57858 InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 -57859 SMILE Oc1cc(nc(O)c1C=CC(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-18 -57859 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H5NO7 -2 Marvin 26.1 7 2026-09-18 -57859 InChIKey ATWKTZAAIUROID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57865 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -57865 InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -57865 InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -57866 SMILE CSCCC[NH3+] C4H12NS 1 Marvin 26.1 7 2026-09-18 -57866 InChI InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1 C4H12NS 1 Marvin 26.1 7 2026-09-18 -57866 InChIKey KKYSBGWCYXYOHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57867 SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 -57868 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -57868 InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -57868 InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -57869 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -57869 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -57869 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 -57870 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -57870 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -57870 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-18 -57871 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57871 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57871 InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 -57872 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -57872 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 -57872 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 -57873 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -57873 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -57873 InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -57875 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -57876 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 -57876 InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 -57876 InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 -57877 SMILE CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -57877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -57877 InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 -57878 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -57878 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -57878 InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-18 -57879 SMILE [NH3+][C@@H](CC(=C)C(O)=N)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -57879 InChI InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -57879 InChIKey CEVQXWMPODOBRM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -57880 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 -57882 SMILE [NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -57882 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -57882 InChIKey WLPXLNNUXMDSPG-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 -57883 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -57883 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -57883 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57885 SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 -57885 InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-18 -57885 InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57886 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 -57886 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 -57886 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -57887 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 -57887 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -57887 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57888 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -57888 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -57888 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57889 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -57889 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -57889 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -57890 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -57890 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -57890 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -57891 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -57891 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -57891 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -57893 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 -57893 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 -57893 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -57894 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -57894 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -57894 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 -57895 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57895 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -57895 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 -57896 SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-18 -57896 InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-18 -57896 InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57897 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -57897 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -57897 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-18 -57899 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -57899 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -57899 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 -57901 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -57901 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -57901 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 -57902 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 -57902 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 -57902 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57903 SMILE O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)n1c[nH+]c(CC([O-])=O)c1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 -57903 InChI InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-2/t6-,8-,9-,10?/m1/s1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-18 -57903 InChIKey RDQUQBHPMYFYMX-XIWVQZPPSA-L Marvin 26.1 7 2026-09-18 -57905 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 -57905 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 -57905 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 -57906 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 -57906 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 -57906 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 -57907 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -57907 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -57907 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 -57908 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -57908 InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -57908 InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -57909 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 -57909 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 -57909 InChIKey BYGWYFIZOSNIDM-CAFUKSGOSA-P Marvin 26.1 7 2026-09-18 -57912 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -57912 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -57912 InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -57915 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -57915 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5+/m1/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -57915 InChIKey WQXXXVRAFAKQJM-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -57916 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 -57916 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 -57916 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 -57917 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 -57917 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 -57917 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57918 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 -57918 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 -57918 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 -57919 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -57919 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -57919 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 -57920 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-18 -57920 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-18 -57920 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -57921 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 -57922 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H30N5O18P -6 Marvin 26.1 7 2026-09-18 -57922 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H30N5O18P -6 Marvin 26.1 7 2026-09-18 -57922 InChIKey XXFFZHQKSZLLIT-NALJQGANSA-H Marvin 26.1 7 2026-09-18 -57923 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -57924 SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-18 -57924 InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 -57924 InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -57925 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -57925 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -57925 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -57926 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57926 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -57926 InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -57927 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 -57927 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 -57927 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57928 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -57928 InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -57928 InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57929 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -57929 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -57929 InChIKey DDJWTKQJOKVHBW-NZSRVPFOSA-O Marvin 26.1 7 2026-09-18 -57930 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -57932 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -57932 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -57932 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -57933 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-18 -57933 InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-18 -57933 InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-18 -57934 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 -57934 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 -57934 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 -57935 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -57935 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -57935 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57936 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -57936 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -57936 InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -57938 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57938 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -57938 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -57939 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-18 -57939 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-18 -57939 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 -57940 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-18 -57940 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-18 -57940 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57945 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -57945 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -57945 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 -57946 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -57946 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -57946 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57947 SMILE CN(CC([O-])=O)C(N)=[NH2+] C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -57947 InChI InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -57947 InChIKey CVSVTCORWBXHQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57948 SMILE [O-]C(=O)[C@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 -57948 InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m1/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 -57948 InChIKey ODHCTXKNWHHXJC-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -57949 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -57949 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -57949 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-18 -57951 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -57951 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -57951 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -57955 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -57955 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -57955 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 -57956 SMILE [NH3+]C(CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -57956 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 -57956 InChIKey JYPHNHPXFNEZBR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57957 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-18 -57957 InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 -57957 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 -57958 SMILE OCC(=O)[C@@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -57958 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -57958 InChIKey SCSGVVIUUUPOOJ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -57959 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 -57959 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-18 -57959 InChIKey YGPSJZOEDVAXAB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -57962 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 -57962 InChI InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-18 -57962 InChIKey BTIWPBKNTZFNRI-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -57963 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -57963 InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -57963 InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-18 -57964 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57964 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -57964 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 -57965 SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -57965 InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -57965 InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-18 -57966 SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57966 InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57966 InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -57967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -57967 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -57967 InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-18 -57969 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -57969 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -57969 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57970 SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -57971 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -57971 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -57971 InChIKey GRRNUXAQVGOGFE-NZSRVPFOSA-Q Marvin 26.1 7 2026-09-18 -57972 SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57972 InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 -57972 InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -57973 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 -57973 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 -57973 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-18 -57975 SMILE Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1 C14H18N3O2 1 Marvin 26.1 7 2026-09-18 -57975 InChI InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1 C14H18N3O2 1 Marvin 26.1 7 2026-09-18 -57975 InChIKey PINBHFPAOLBYDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57976 SMILE [O-]C(=O)CC1=C(CC(=O)O1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -57976 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1-2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -57976 InChIKey CHCRRBVCDXDGLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57977 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -57977 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -57977 InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 -57978 SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 -57978 InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 -57978 InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57979 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -57979 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -57979 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57980 SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 -57980 InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 -57980 InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -57981 SMILE [NH3+][C@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 -57981 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -57981 InChIKey COLNVLDHVKWLRT-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -57985 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -57985 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -57985 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 -57986 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 -57986 InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 -57986 InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-18 -57987 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -57987 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 -57987 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -57989 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57989 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57989 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-18 -57990 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57990 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -57990 InChIKey WPAMZTWLKIDIOP-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 -57991 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -57991 InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -57991 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 -57992 SMILE [O-]C(=O)COC(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 -57992 InChI InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 -57992 InChIKey CIOXZGOUEYHNBF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -57993 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57993 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -57993 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -57994 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -57994 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -57994 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -57995 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -57995 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -57995 InChIKey NTXGVHCCXVHYCL-RDQGWRCRSA-K Marvin 26.1 7 2026-09-18 -57996 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -57996 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -57996 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -57997 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17P 0 Marvin 26.1 7 2026-09-18 -57999 SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 -57999 InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 -57999 InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58000 SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -58000 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -58000 InChIKey ZDXPYRJPNDTMRX-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -58001 SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -58002 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -58002 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -58002 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -58003 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -58003 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -58003 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -58004 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -58004 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -58004 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 -58005 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 -58005 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 -58005 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -58006 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -58006 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -58006 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -58007 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-18 -58007 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-18 -58007 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 -58008 SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -58008 InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -58008 InChIKey XONDRGRALZTVKD-ZMIZWQJLSA-M Marvin 26.1 7 2026-09-18 -58009 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -58009 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -58009 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -58010 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -58010 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -58010 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -58011 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -58011 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -58011 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-18 -58012 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -58012 InChI InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -58012 InChIKey HXLWDALZXJIPSY-LPIRWUFSSA-O Marvin 26.1 7 2026-09-18 -58013 SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-18 -58013 InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-18 -58013 InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-18 -58014 SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6P -2 Marvin 26.1 7 2026-09-18 -58015 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -58015 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -58015 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58016 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-18 -58016 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C7H16N3O5 1 Marvin 26.1 7 2026-09-18 -58016 InChIKey LXQDZCCPYLOHOJ-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 -58017 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 -58017 InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 -58017 InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-18 -58018 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -58018 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -58018 InChIKey RMPHWTMYCVTPKB-QZQIFXBMSA-K Marvin 26.1 7 2026-09-18 -58021 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO9S2 -1 Marvin 26.1 7 2026-09-18 -58021 InChI InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO9S2 -1 Marvin 26.1 7 2026-09-18 -58021 InChIKey QQGLQYQXUKHWPX-RFEZBLSLSA-M Marvin 26.1 7 2026-09-18 -58022 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -58022 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -58022 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58023 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -58023 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -58023 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58024 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-18 -58024 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-18 -58024 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-18 -58025 SMILE [NH3+]CC(O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -58025 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -58025 InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58026 SMILE Oc1cccc2C(=O)C=C([O-])C(=O)c12 C10H5O4 -1 Marvin 26.1 7 2026-09-18 -58026 InChI InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1 C10H5O4 -1 Marvin 26.1 7 2026-09-18 -58026 InChIKey VYGYXAIGQZWAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58028 SMILE O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O C22H35O22S -1 Marvin 26.1 7 2026-09-18 -58029 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-18 -58029 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-18 -58029 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58030 SMILE O\C(=C/C=C(/CC([O-])=O)C=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -58030 InChI InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2- C8H6O6 -2 Marvin 26.1 7 2026-09-18 -58030 InChIKey NLXIEJRQAIHYPN-IOBHVTPZSA-L Marvin 26.1 7 2026-09-18 -58032 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -58032 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -58032 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 -58033 SMILE [O-]C(=O)COP([O-])([O-])=O C2H2O6P -3 Marvin 26.1 7 2026-09-18 -58033 InChI InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 C2H2O6P -3 Marvin 26.1 7 2026-09-18 -58033 InChIKey ASCFNMCAHFUBCO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58034 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11 -1 Marvin 26.1 7 2026-09-18 -58035 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -58035 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -58035 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 -58037 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -58037 InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -58037 InChIKey NVZJDPXVSWFFJJ-YXDKPKCJSA-N Marvin 26.1 7 2026-09-18 -58038 SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -58038 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -58038 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -58039 SMILE C[NH2+]CCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 -58039 InChI InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 -58039 InChIKey RMIVMBYMDISYFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58040 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 -58040 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 -58040 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58042 SMILE COP([O-])(=O)OCCNC(N)=[NH2+] C4H12N3O4P 0 Marvin 26.1 7 2026-09-18 -58042 InChI InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) C4H12N3O4P 0 Marvin 26.1 7 2026-09-18 -58042 InChIKey PTALSLHNZQRENZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58043 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -58044 SMILE Oc1ccc(O)c(c1)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 -58044 InChI InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 -58044 InChIKey WXTMDXOMEHJXQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58045 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -58045 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -58045 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -58046 SMILE [O-]c1c(Br)cc(cc1Br)C#N C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 -58046 InChI InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2Br2NO -1 Marvin 26.1 7 2026-09-18 -58046 InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58048 SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -58048 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -58048 InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -58051 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-18 -58051 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 -58051 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58052 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -58052 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -58052 InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-18 -58053 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -58053 InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -58053 InChIKey GRSZFWQUAKGDAV-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -58055 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 -58055 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -58055 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58056 SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -58056 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -58056 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58057 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -58057 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -58057 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-18 -58058 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -58058 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -58058 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 -58059 SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-18 -58059 InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-18 -58059 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -58061 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -58061 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -58061 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 -58064 SMILE NC(=[NH2+])NCCS([O-])(=O)=O C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 -58064 InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 -58064 InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58066 SMILE [NH3+][C@@H](CCC=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58066 InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58066 InChIKey KABXUUFDPUOJMW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58067 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 -58067 InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 -58067 InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-18 -58069 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 -58069 InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 -58069 InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -58071 SMILE CCCCC(CC)COC(=O)c1ccccc1C([O-])=O C16H21O4 -1 Marvin 26.1 7 2026-09-18 -58071 InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-18 -58071 InChIKey DJDSLBVSSOQSLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58074 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -58074 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -58074 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 -58075 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 -58075 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-18 -58075 InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58077 SMILE [NH3+]C(CCC([O-])=NC(CSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 -58077 InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 -58077 InChIKey GOZJYXJJQVGDOJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -58079 SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 -58079 InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 -58079 InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58080 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 -58080 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 -58080 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-18 -58081 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 -58081 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 -58081 InChIKey WNUWWHMCMPDGLG-PCKFEYPISA-J Marvin 26.1 7 2026-09-18 -58082 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -58082 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -58082 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 -58083 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -58083 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -58083 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58085 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-18 -58085 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-18 -58085 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 -58087 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -58087 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -58087 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -58088 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -58090 SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -58090 InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -58090 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -58091 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -58091 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -58091 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 -58092 SMILE CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 -58092 InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2 C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 -58092 InChIKey DRBBFCLWYRJSJZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58093 SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -58093 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 -58093 InChIKey QJPWUUJVYOJNMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58095 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 -58095 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -58095 InChIKey COLNVLDHVKWLRT-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -58097 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -58097 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -58097 InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 -58098 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 -58098 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 -58098 InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-18 -58100 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -58100 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -58100 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -58101 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 -58101 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 -58101 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -58102 SMILE O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](NS([O-])(=O)=O)C=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -58102 InChI InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -58102 InChIKey BQSMUQUKNCGJCT-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 -58103 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -58103 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -58103 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 -58105 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 -58105 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 -58105 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -58111 SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3 0 Marvin 26.1 7 2026-09-18 -58112 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-18 -58112 InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- C17H23NO4 0 Marvin 26.1 7 2026-09-18 -58112 InChIKey FHRSHSOEWXUORL-HDJSIYSDSA-N Marvin 26.1 7 2026-09-18 -58113 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 -58113 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -58113 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58114 SMILE [O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 -58114 InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1- C7H3O6 -3 Marvin 26.1 7 2026-09-18 -58114 InChIKey SLUDRBHRUDRZJZ-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 -58115 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -58115 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -58115 InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -58116 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 -58116 InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 -58116 InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-18 -58117 SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -58117 InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -58117 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -58118 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -58118 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -58118 InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-18 -58119 SMILE NC(=[NH2+])NCCCCNP(O)([O-])=O C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 -58119 InChI InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12) C5H15N4O3P 0 Marvin 26.1 7 2026-09-18 -58119 InChIKey UYYDRBKHPQBWOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58121 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58121 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58121 InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -58122 SMILE CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -58122 InChI InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -58122 InChIKey YXKGOSZASIKYPU-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -58123 SMILE O[C@@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -58124 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -58124 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -58124 InChIKey RQTTXGQDIROLTQ-FLJXCGGLSA-L Marvin 26.1 7 2026-09-18 -58125 SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -58125 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -58125 InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -58126 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -58126 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -58126 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58127 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -58127 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -58127 InChIKey JAGVZTPGBCMIPN-ZQVROCHNSA-L Marvin 26.1 7 2026-09-18 -58128 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -58128 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -58128 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58130 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 -58130 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 -58130 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-18 -58131 SMILE CC(C)C(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 -58131 InChI InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 -58131 InChIKey NFNSOHPYYIZPLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -58137 SMILE Oc1ccc(C([O-])=O)c(C([O-])=O)c1O C8H4O6 -2 Marvin 26.1 7 2026-09-18 -58137 InChI InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 -58137 InChIKey QXGJCWSBOZXWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58138 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)c(O)c1 C13H19N2O3 1 Marvin 26.1 7 2026-09-18 -58138 InChI InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ C13H19N2O3 1 Marvin 26.1 7 2026-09-18 -58138 InChIKey KTZNZCYTXQYEHT-GQCTYLIASA-O Marvin 26.1 7 2026-09-18 -58139 SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -58139 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 -58139 InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 -58140 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -58140 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -58140 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 -58141 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -58141 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -58141 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 -58142 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 -58142 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 -58142 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-18 -58143 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58143 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58143 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-18 -58144 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -58144 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -58144 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -58145 SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-18 -58145 InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-18 -58145 InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58146 SMILE CC(O)(CCOP([O-])([O-])=O)CC([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 -58146 InChI InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 -58146 InChIKey OKZYCXHTTZZYSK-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 -58147 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -58147 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -58147 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58148 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -58148 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -58148 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58149 SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -58149 InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -58149 InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58150 SMILE O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O C12H18NO17S2 -3 Marvin 26.1 7 2026-09-18 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C9H7O3 -1 Marvin 26.1 7 2026-09-18 -58152 InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-18 -58152 InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-18 -58154 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -58154 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -58154 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -58155 SMILE C[NH2+]CCc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -58155 InChI InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -58155 InChIKey AXVZFRBSCNEKPQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58157 SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-18 -58157 InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-18 -58157 InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-18 -58158 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -58158 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -58158 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58159 SMILE Oc1ncc(C([O-])=O)c(O)n1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 -58159 InChI InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-18 -58159 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58161 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -58161 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -58161 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -58164 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -58164 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -58164 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-18 -58165 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -58165 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -58165 InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -58166 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -58166 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -58166 InChIKey PUBYMNIINUUJLL-JOCQNMFKSA-K Marvin 26.1 7 2026-09-18 -58168 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -58169 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -58169 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -58169 InChIKey PLJAVYDLNJODGD-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 -58170 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-18 -58170 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-18 -58170 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-18 -58171 SMILE Oc1ccc2c(O)cc(nc2c1O)C([O-])=O C10H6NO5 -1 Marvin 26.1 7 2026-09-18 -58171 InChI InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-18 -58171 InChIKey TYPRWJJYCBNAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58173 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=O)C([O-])=O C8H12N2O5S -2 Marvin 26.1 7 2026-09-18 -58173 InChI InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5S -2 Marvin 26.1 7 2026-09-18 -58173 InChIKey RITKHVBHSGLULN-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -58174 SMILE [O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -58174 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 -58174 InChIKey BJYPZFUWWJSAKC-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 -58175 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58175 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58175 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -58176 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 -58176 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 -58176 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58177 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 -58177 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -58177 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 -58178 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -58179 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -58179 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -58179 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 -58180 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-18 -58180 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-18 -58180 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 -58181 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 -58181 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 -58181 InChIKey GVRIYIMNJGULCZ-ZMKUSUEASA-M Marvin 26.1 7 2026-09-18 -58182 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -58182 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -58182 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -58183 SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58183 InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58183 InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58184 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-18 -58184 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-18 -58184 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 -58185 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -58185 InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -58185 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-18 -58186 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -58186 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -58186 InChIKey AIQDYKMWENWVQJ-DTEWXJGMSA-K Marvin 26.1 7 2026-09-18 -58189 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 -58189 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 -58189 InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 -58190 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -58190 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -58190 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58191 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -58192 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -58192 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -58192 InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-18 -58193 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 -58193 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 -58193 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-18 -58194 SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-18 -58194 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -58194 InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58195 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -58195 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -58195 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 -58196 SMILE [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -58196 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -58196 InChIKey YYLQUHNPNCGKJQ-NHYDCYSISA-M Marvin 26.1 7 2026-09-18 -58199 SMILE [NH3+][C@@H](CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -58199 InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -58199 InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -58200 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -58200 InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -58200 InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58201 SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 -58201 InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 -58201 InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-18 -58202 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -58202 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -58202 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -58203 SMILE [O-]C(=O)c1ccccc1C=O C8H5O3 -1 Marvin 26.1 7 2026-09-18 -58203 InChI InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 -58203 InChIKey DYNFCHNNOHNJFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58205 SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-18 -58205 InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-18 -58205 InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -58206 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -58206 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -58206 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 -58207 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -58207 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -58207 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -58209 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 -58209 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 -58209 InChIKey MZSPRSJAOSKAAT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -58210 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -58210 InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -58210 InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -58213 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-18 -58213 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-18 -58213 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58214 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -58214 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -58214 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-18 -58217 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-18 -58217 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-18 -58217 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58218 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 -58218 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 -58218 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-18 -58219 SMILE CC(O)(CC=O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -58219 InChI InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -58219 InChIKey CWCYSIIDJAVQSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58223 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -58223 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -58223 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -58224 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -58224 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -58224 InChIKey JODIKEOQZLFXPK-GDJBGNAASA-L Marvin 26.1 7 2026-09-18 -58225 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58225 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58225 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 -58226 SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58226 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58226 InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -58227 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -58227 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -58227 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 -58228 SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-18 -58228 InChI InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-1 CH3NO5P -1 Marvin 26.1 7 2026-09-18 -58228 InChIKey FFQKYPRQEYGKAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58229 SMILE [O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(OS([O-])(=O)=O)cc2)cc1 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -58229 InChI InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -58229 InChIKey PTGHKNQEZNRQKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58230 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 -58230 InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 -58230 InChIKey IMNADAQGVSDVMI-CCLDAEICSA-L Marvin 26.1 7 2026-09-18 -58232 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)C=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58232 InChI InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58232 InChIKey ZJHWKVNJCGZAFV-JGWLITMVSA-J Marvin 26.1 7 2026-09-18 -58234 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 -58234 InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 -58234 InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-18 -58236 SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-18 -58236 InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-18 -58236 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 -58237 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -58237 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -58237 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 -58238 SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -58238 InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -58238 InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58239 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -58239 InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -58239 InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -58240 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 -58240 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 -58240 InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 -58241 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 -58241 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 -58241 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -58242 SMILE Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 -58242 InChI InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-18 -58242 InChIKey FWTNBXHOBWPZGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58243 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 -58243 InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 -58243 InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -58245 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -58245 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -58245 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -58246 SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-18 -58246 InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-18 -58246 InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58247 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58247 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58247 InChIKey NBSCHQHZLSJFNQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-18 -58248 SMILE [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O C3H3O10P2 -5 Marvin 26.1 7 2026-09-18 -58248 InChI InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C3H3O10P2 -5 Marvin 26.1 7 2026-09-18 -58248 InChIKey XOHUEYCVLUUEJJ-UWTATZPHSA-I Marvin 26.1 7 2026-09-18 -58249 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -58249 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -58249 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -58251 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58251 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58251 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58252 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -58252 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -58252 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -58253 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -58253 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -58253 InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -58254 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-18 -58254 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-18 -58254 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58255 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58255 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58255 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 -58256 SMILE C\C([O-])=C1/C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 -58256 InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-18 -58256 InChIKey CNZIQHGDUXRUJS-PTNHGACKSA-M Marvin 26.1 7 2026-09-18 -58257 SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 -58257 InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 -58257 InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -58259 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 -58259 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 -58259 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-18 -58260 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -58260 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -58260 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -58261 SMILE COS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-18 -58261 InChI InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-18 -58261 InChIKey JZMJDSHXVKJFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58262 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 -58262 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 -58262 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -58263 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-18 -58263 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-18 -58263 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58264 SMILE [NH3+]CCCC=O C4H10NO 1 Marvin 26.1 7 2026-09-18 -58264 InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 -58264 InChIKey DZQLQEYLEYWJIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58265 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 -58265 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 -58265 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58266 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -58266 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -58266 InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -58269 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-18 -58269 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-18 -58269 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 -58270 SMILE CC(C)C[C@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-18 -58270 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-18 -58270 InChIKey WXNXCEHXYPACJF-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -58272 SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 -58272 InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 -58272 InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -58273 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58273 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -58273 InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -58274 SMILE [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -58274 InChI InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -58274 InChIKey PJRXVIJAERNUIP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -58275 SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58275 InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58275 InChIKey CDUUKBXTEOFITR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58276 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 -58276 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 -58276 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58277 SMILE OC[C@H]1OC(=O)C(O)=C1[O-] C5H5O5 -1 Marvin 26.1 7 2026-09-18 -58277 InChI InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 -58277 InChIKey ZZZCUOFIHGPKAK-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -58278 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 -58278 InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-18 -58278 InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-18 -58280 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 -58280 InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 -58280 InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -58282 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58282 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58282 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-18 -58284 SMILE OC(=CC=CC(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-18 -58284 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -58284 InChIKey RDRDHXDYMGUCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58285 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 -58285 InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 -58285 InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -58286 SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 -58286 InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 -58286 InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58289 SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 -58289 InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 -58289 InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -58290 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -58290 InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -58290 InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -58291 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-18 -58291 InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-18 -58291 InChIKey MMPAYJAQJWVMJV-URDJKYRMSA-O Marvin 26.1 7 2026-09-18 -58293 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8P 0 Marvin 26.1 7 2026-09-18 -58295 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-18 -58295 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-18 -58295 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58296 SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 -58296 InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 -58296 InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58297 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 -58297 InChI InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 -58297 InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -58298 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -58298 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -58298 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 -58299 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -58299 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -58299 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -58301 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 -58301 InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H42NO8S2 -3 Marvin 26.1 7 2026-09-18 -58301 InChIKey HSNPMXROZIQAQD-GBURMNQMSA-K Marvin 26.1 7 2026-09-18 -58303 SMILE CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 -58303 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C19H35O7P -2 Marvin 26.1 7 2026-09-18 -58303 InChIKey MLWXSIMRTQAWHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58304 SMILE [O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O C7H2O6 -2 Marvin 26.1 7 2026-09-18 -58304 InChI InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C7H2O6 -2 Marvin 26.1 7 2026-09-18 -58304 InChIKey VRMXCPVFSJVVCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58305 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -58305 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -58305 InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58306 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -58306 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -58306 InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 -58307 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -58307 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -58307 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 -58308 SMILE NC1=C(Cl)C(=O)N(N=C1)C(=O)C(\[O-])=C\C=C\C([O-])=O C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-18 -58308 InChI InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2- C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-18 -58308 InChIKey RXGRVLKXOCEHND-HTNNJDHISA-L Marvin 26.1 7 2026-09-18 -58310 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 -58310 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 -58310 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -58311 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -58311 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -58311 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-18 -58312 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -58312 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -58312 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-18 -58313 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -58313 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -58313 InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-18 -58314 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -58315 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -58315 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -58315 InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -58318 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 -58318 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 -58318 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58319 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -58319 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -58319 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58320 SMILE CC(=O)C[NH3+] C3H8NO 1 Marvin 26.1 7 2026-09-18 -58320 InChI InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -58320 InChIKey BCDGQXUMWHRQCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58321 SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58321 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58321 InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58322 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 -58322 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 -58322 InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58324 SMILE CC(O)=NCCC[NH2+]CCCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 -58324 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 -58324 InChIKey MQTAVJHICJWXBR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58325 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58325 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58325 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 -58326 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-18 -58326 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-18 -58326 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -58328 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58328 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58328 InChIKey VFRROHXSMXFLSN-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 -58330 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -58330 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -58330 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 -58332 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2 -2 Marvin 26.1 7 2026-09-18 -58333 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -58333 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -58333 InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 -58334 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 -58334 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 -58334 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58335 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -58335 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -58335 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 -58336 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58336 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58336 InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 -58337 SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 -58337 InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 -58337 InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 -58339 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 -58339 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 -58339 InChIKey GACDQMDRPRGCTN-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -58340 SMILE CC(=O)OC[C@H]([NH3+])C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -58340 InChI InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 -58340 InChIKey VZXPDPZARILFQX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -58343 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -58343 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -58343 InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -58346 SMILE O\C(C([O-])=O)=C(\C=C\C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58346 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58346 InChIKey QTJJMXJJLLAWNP-OMUGJNSGSA-L Marvin 26.1 7 2026-09-18 -58348 SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-18 -58348 InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-18 -58348 InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58349 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -58349 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -58349 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 -58351 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -58351 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -58351 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 -58352 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 -58352 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 -58352 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58353 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -58353 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -58353 InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58354 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -58354 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -58354 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58356 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -58356 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -58356 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -58357 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -58357 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -58357 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 -58358 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58358 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58358 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-18 -58359 SMILE [NH3+][C@@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -58359 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -58359 InChIKey ZDXPYRJPNDTMRX-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -58360 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -58360 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -58360 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58363 SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-18 -58363 InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-18 -58363 InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58365 SMILE NC(=[NH2+])NCCCC(O)=N C5H13N4O 1 Marvin 26.1 7 2026-09-18 -58365 InChI InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 C5H13N4O 1 Marvin 26.1 7 2026-09-18 -58365 InChIKey YHVFECVVGNXFKO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58366 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 -58366 InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 -58366 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 -58369 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -58369 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -58369 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -58371 SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 -58371 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 -58371 InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 -58373 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 -58373 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 -58373 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 -58374 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 -58374 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -58374 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58375 SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58375 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58375 InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -58376 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 -58376 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 -58376 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-18 -58377 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -58377 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -58377 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -58378 SMILE C[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 -58378 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 -58378 InChIKey FRIWJYNKZPJVRL-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 -58379 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -58379 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -58379 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 -58380 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 -58380 InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 -58380 InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 -58381 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -58381 InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -58381 InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-18 -58382 SMILE [NH3+]CCCCC(O)=N C5H13N2O 1 Marvin 26.1 7 2026-09-18 -58382 InChI InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 -58382 InChIKey OTIAVLWNTIXJDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58383 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-18 -58383 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-18 -58383 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58384 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 -58384 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 -58384 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58386 SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -58386 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -58386 InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 -58387 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 -58387 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 -58387 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-18 -58389 SMILE C[NH+](C)C C3H10N 1 Marvin 26.1 7 2026-09-18 -58389 InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 -58389 InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58390 SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-18 -58390 InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-18 -58390 InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-18 -58391 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -58391 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -58391 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 -58392 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58392 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58392 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-18 -58394 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 -58394 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 -58394 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 -58395 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -58395 InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -58395 InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58396 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -58396 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -58396 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 -58398 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 -58398 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 -58398 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-18 -58399 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -58399 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 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InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -58408 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-18 -58409 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58409 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58409 InChIKey HXXFSFRBOHSIMQ-RWOPYEJCSA-L Marvin 26.1 7 2026-09-18 -58410 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 -58410 InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 -58410 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -58411 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 -58411 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 -58411 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-18 -58412 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -58412 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -58412 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58413 SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -58413 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -58413 InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-18 -58414 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -58414 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -58414 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-18 -58415 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -58415 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -58415 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 -58416 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H75MgN4O5 3 Marvin 26.1 7 2026-09-18 -58416 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,57,61H,1,14-25,27H2,2-12H3;/q;+2/p+1/b34-26+,42-28-,43-29-,47-30-,52-50-;/t32-,33-,37+,41+,51?;/m1./s1 C55H75MgN4O5 3 Marvin 26.1 7 2026-09-18 -58416 InChIKey CMPSPTGFSNNUFK-JLPYUTONSA-O Marvin 26.1 7 2026-09-18 -58419 SMILE OC1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58419 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58419 InChIKey PMMYEEVYMWASQN-BKLSDQPFSA-N Marvin 26.1 7 2026-09-18 -58420 SMILE CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 -58420 InChI InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 -58420 InChIKey BUZNWVREDOAOGD-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 -58421 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 -58421 InChI InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 C9H15N4O9P -2 Marvin 26.1 7 2026-09-18 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O\C(\C=C/C([O-])=O)=C\C=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 -58434 InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+ C6H5O4 -1 Marvin 26.1 7 2026-09-18 -58434 InChIKey NJOJKLHNRGFVOS-REDYYMJGSA-M Marvin 26.1 7 2026-09-18 -58435 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -58435 InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -58435 InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 -58437 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -58437 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -58437 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 -58438 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 -58438 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 -58438 InChIKey QNGQHEBFAUOYHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58440 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -58440 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -58440 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58441 SMILE CCC[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -58441 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -58441 InChIKey SNDPXSYFESPGGJ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58442 SMILE [O-]C(=O)c1cc2c([nH]1)-c1c(cc(nc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H3N2O8 -3 Marvin 26.1 7 2026-09-18 -58442 InChI InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H3N2O8 -3 Marvin 26.1 7 2026-09-18 -58442 InChIKey MMXZSJMASHPLLR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58443 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 -58443 InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 -58443 InChIKey NAQGHJTUZRHGAC-ZZZDFHIKSA-J Marvin 26.1 7 2026-09-18 -58444 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-18 -58444 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-18 -58444 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-18 -58445 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 -58445 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 -58445 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -58446 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -58446 InChI InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -58446 InChIKey JVYKIBAJVKEZSQ-RKQHYHRCSA-O Marvin 26.1 7 2026-09-18 -58447 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -58447 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -58447 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 -58448 SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -58448 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -58448 InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -58450 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -58450 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -58450 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -58451 SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 -58451 InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 -58451 InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58452 SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -58452 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -58452 InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 -58453 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -58453 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -58453 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -58454 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -58454 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -58454 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58455 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -58455 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -58455 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58456 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -58458 SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -58458 InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -58458 InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -58460 SMILE C\C=C(/C)C(=O)O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 -58460 InChI InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1 C20H31N2O3 1 Marvin 26.1 7 2026-09-18 -58460 InChIKey UPVPJQNTGLTBPC-SJCLNHAISA-O Marvin 26.1 7 2026-09-18 -58461 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 -58461 InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 -58461 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 -58462 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -58462 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -58462 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-18 -58463 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -58463 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -58463 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 -58464 SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5P -1 Marvin 26.1 7 2026-09-18 -58466 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 -58466 InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 -58466 InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-18 -58467 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 -58467 InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 -58467 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -58469 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58469 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58469 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 -58470 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -58470 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -58470 InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58471 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -58471 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -58471 InChIKey SCJLWMXOOYZBTH-SDXZDYKGSA-J Marvin 26.1 7 2026-09-18 -58473 SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-18 -58473 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -58473 InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 -58474 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-18 -58474 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-18 -58474 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58475 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 -58475 InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 -58475 InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -58476 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -58476 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -58476 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -58477 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -58477 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -58477 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -58479 SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -58479 InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -58479 InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58480 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 -58480 InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3/t7-,9-/m0/s1 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 -58480 InChIKey QSYCTARXWYLMOF-CBAPKCEASA-K Marvin 26.1 7 2026-09-18 -58481 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -58481 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -58481 InChIKey LVVKXRQZSRUVPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58482 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -58482 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -58482 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58483 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -58483 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -58483 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -58484 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-18 -58484 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-18 -58484 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-18 -58485 SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -58485 InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -58485 InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-18 -58487 SMILE O[C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 -58487 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9-/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 -58487 InChIKey CUZKLRTTYZOCSD-CIUDSAMLSA-L Marvin 26.1 7 2026-09-18 -58488 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 -58488 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-18 -58488 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-18 -58489 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-18 -58489 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-18 -58489 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58490 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 -58490 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 -58490 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 -58495 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 -58495 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 -58495 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58496 SMILE CC(=O)N[C@H]([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 -58497 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 -58498 SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -58498 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -58498 InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58499 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 -58499 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 -58499 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-18 -58501 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 -58501 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 -58501 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-18 -58502 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -58502 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -58502 InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-18 -58503 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -58503 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -58503 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 -58504 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -58504 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -58504 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 -58506 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 -58506 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 -58506 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-18 -58507 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 -58507 InChI InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 -58507 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-18 -58511 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -58511 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -58511 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-18 -58514 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58514 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58514 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -58515 SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-18 -58515 InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-18 -58515 InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58516 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58516 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58516 InChIKey YMJBYRVFGYXULK-QZABAPFNSA-M Marvin 26.1 7 2026-09-18 -58517 SMILE [O-]C(=O)C1=NCCSC1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 -58517 InChI InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2S -1 Marvin 26.1 7 2026-09-18 -58517 InChIKey HRXJCQXGAHSUJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58519 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -58519 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -58519 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-18 -58520 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -58520 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -58520 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -58521 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -58523 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58523 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -58523 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58524 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 -58524 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -58524 InChIKey JLJLRLWOEMWYQK-OBDJNFEBSA-M Marvin 26.1 7 2026-09-18 -58525 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -58525 InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -58525 InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-18 -58526 SMILE C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -58526 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -58526 InChIKey OXFPYCSNYOFUCH-KQBHUUJHSA-M Marvin 26.1 7 2026-09-18 -58527 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-18 -58527 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-18 -58527 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 -58528 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58528 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58528 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -58529 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 -58529 InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 -58529 InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 -58530 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -58530 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -58530 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 -58531 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -58531 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -58531 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -58532 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C(\C=C(/N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 -58532 InChI InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-18 -58532 InChIKey NWRSYSRVTYBWJV-WFECKALKSA-G Marvin 26.1 7 2026-09-18 -58533 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -58533 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -58533 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 -58534 SMILE O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9P -2 Marvin 26.1 7 2026-09-18 -58535 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 -58535 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 -58535 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58537 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 -58537 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 -58537 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -58538 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 -58538 InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-18 -58538 InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -58539 SMILE OC[C@H](O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-18 -58539 InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5?/m0/s1 C6H6O6 0 Marvin 26.1 7 2026-09-18 -58539 InChIKey SBJKKFFYIZUCET-SZSCBOSDSA-N Marvin 26.1 7 2026-09-18 -58540 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -58540 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -58540 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 -58541 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 -58541 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 -58541 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -58542 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58542 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58542 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-18 -58543 SMILE CCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -58543 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -58543 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-18 -58544 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -58544 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -58544 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58546 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 -58546 InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 -58546 InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-18 -58547 SMILE ON[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -58547 InChI InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -58547 InChIKey CNIUEVQJABPUIJ-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -58548 SMILE CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -58548 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -58548 InChIKey CNSJRYUMVMWNMC-RITPCOANSA-L Marvin 26.1 7 2026-09-18 -58549 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-18 -58549 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-18 -58549 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-18 -58550 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -58550 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -58550 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58552 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -58552 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -58552 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 -58553 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58553 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58553 InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-18 -58555 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -58555 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -58555 InChIKey AJFWMDFTVVFMHY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58556 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -58556 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -58556 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -58557 SMILE CC([O-])=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -58557 InChI InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-3/t5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -58557 InChIKey QDSLHWJDSQGPEE-WCTZXXKLSA-K Marvin 26.1 7 2026-09-18 -58558 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-18 -58558 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-18 -58558 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -58561 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -58561 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -58561 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 -58562 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -58562 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 -58562 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -58563 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -58563 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -58563 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -58565 SMILE [O-]C(=O)Cc1[nH+]c[nH]c1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -58565 InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -58565 InChIKey YHUKSLQXRSAEOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58566 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -58566 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -58566 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-18 -58567 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -58567 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -58567 InChIKey CJDRUOGAGYHKKD-HEFSZTOGSA-O Marvin 26.1 7 2026-09-18 -58570 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -58570 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -58570 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -58571 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -58571 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -58571 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58572 SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -58572 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -58572 InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-18 -58573 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -58573 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -58573 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58574 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58574 InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58574 InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -58575 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -58575 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -58575 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -58579 SMILE OC[C@@]1(OP([O-])([O-])=O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58579 InChI InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58579 InChIKey YXWOAJXNVLXPMU-ZXXMMSQZSA-J Marvin 26.1 7 2026-09-18 -58581 SMILE CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 -58581 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 -58581 InChIKey IGCZFSMEIXUSJY-FKUSVXTQSA-G Marvin 26.1 7 2026-09-18 -58583 SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -58583 InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -58583 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -58584 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -58584 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -58584 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 -58585 SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58585 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58585 InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 -58586 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 -58586 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 -58586 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58587 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 -58587 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 -58587 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 -58589 SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-18 -58589 InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-18 -58589 InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58590 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-18 -58590 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 -58590 InChIKey IXORZMNAPKEEDV-OBDJNFEBSA-M Marvin 26.1 7 2026-09-18 -58591 SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 -58591 InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 -58591 InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -58593 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -58593 InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -58593 InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -58594 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-18 -58594 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 -58594 InChIKey WZRRJZYYGOOHRC-UQJCXHNCSA-M Marvin 26.1 7 2026-09-18 -58595 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -58595 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -58595 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -58596 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 -58596 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 -58596 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-18 -58599 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -58599 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -58599 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58600 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 -58600 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -58600 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58601 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58601 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58601 InChIKey HXXFSFRBOHSIMQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-18 -58603 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 -58603 InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 -58603 InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 -58605 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -58605 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -58605 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 -58608 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 -58609 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 -58609 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -58609 InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -58611 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -58611 InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -58611 InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58612 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -58612 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -58612 InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58613 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -58613 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -58613 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 -58614 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 -58614 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 -58614 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 -58619 SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 -58621 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 -58621 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 -58621 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 -58622 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58622 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58622 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-18 -58627 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 -58627 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 -58627 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 -58628 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -58628 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -58628 InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-18 -58629 SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -58629 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -58629 InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -58630 SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -58630 InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -58630 InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 -58631 SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -58631 InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -58631 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -58632 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/C(CCC([O-])=O)=C6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H32MgN4O5 2 Marvin 26.1 7 2026-09-18 -58632 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H32MgN4O5 2 Marvin 26.1 7 2026-09-18 -58632 InChIKey BEDUNPOBPZAZEH-OVIFBKGPSA-N Marvin 26.1 7 2026-09-18 -58633 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -58633 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 -58633 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -58635 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58635 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58635 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 -58638 SMILE O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C39H37O21 -1 Marvin 26.1 7 2026-09-18 -58638 InChI InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C39H37O21 -1 Marvin 26.1 7 2026-09-18 -58638 InChIKey HWGACSBPJIKSNP-KMKFZPLVSA-M Marvin 26.1 7 2026-09-18 -58639 SMILE OC1(NC([O-])=NC1=[NH+]C([O-])=N)C([O-])=O C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 -58639 InChI InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-2 C5H4N4O5 -2 Marvin 26.1 7 2026-09-18 -58639 InChIKey WHKYNCPIXMNTRQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58640 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O18 0 Marvin 26.1 7 2026-09-18 -58640 InChI InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 -58640 InChIKey MLLMLJXCGLXOIJ-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 -58641 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-18 -58641 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-18 -58641 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58642 SMILE Oc1cccc(\C=C\C([O-])=O)c1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 -58642 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 -58642 InChIKey SIUKXCMDYPYCLH-SNAWJCMRSA-M Marvin 26.1 7 2026-09-18 -58644 SMILE NC(=[NH2+])NCCCCN=C(O)C=Cc1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -58644 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -58644 InChIKey AKIHYQWCLCDMMI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58645 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58645 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -58645 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-18 -58647 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C9H16N4O4 0 Marvin 26.1 7 2026-09-18 -58647 InChI InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 C9H16N4O4 0 Marvin 26.1 7 2026-09-18 -58647 InChIKey MPNWPLYZGCKKFY-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 -58652 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 -58652 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 -58652 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58655 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58655 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -58655 InChIKey QCHPKSFMDHPSNR-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -58658 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58658 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58658 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-18 -58659 SMILE CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -58659 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -58659 InChIKey RGJSGXNKRWWCOQ-QMEIEYGNSA-M Marvin 26.1 7 2026-09-18 -58660 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -58660 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -58660 InChIKey CGPHZDRCVSLMCF-RDKQLNKOSA-K Marvin 26.1 7 2026-09-18 -58661 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -58661 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -58661 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -58665 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 -58668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -58668 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -58668 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-18 -58672 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -58672 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -58672 InChIKey OYIFNHCXNCRBQI-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -58673 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 -58673 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 -58673 InChIKey OCOLIMYIUOUURJ-TYASJMOZSA-K Marvin 26.1 7 2026-09-18 -58674 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58674 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58674 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 -58675 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -58675 InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -58675 InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 -58677 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -58677 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -58677 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-18 -58679 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -58679 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -58679 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-18 -58680 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -58680 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -58680 InChIKey BZQFBWGGLXLEPQ-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -58681 SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-18 -58681 InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-18 -58681 InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-18 -58682 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 -58682 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 -58682 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58684 SMILE O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -58684 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -58684 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 -58685 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 -58685 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 -58685 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 -58687 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 -58687 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31?/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 -58687 InChIKey NSFSLUUZQIAOOX-NEUGORDISA-M Marvin 26.1 7 2026-09-18 -58689 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 -58689 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -58689 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 -58690 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -58690 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -58690 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 -58692 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 -58692 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 -58692 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 -58693 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 -58693 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 -58693 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 -58694 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58694 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -58694 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-18 -58695 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58695 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58695 InChIKey BGWGXPAPYGQALX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-18 -58696 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 -58696 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 -58696 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58697 SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -58697 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -58697 InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-18 -58698 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 -58698 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 -58698 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-18 -58700 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 -58700 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 -58700 InChIKey HEPUIGACZYVUCD-YZRQSVRMSA-N Marvin 26.1 7 2026-09-18 -58702 SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-18 -58702 InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-18 -58702 InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58703 SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -58703 InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -58703 InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58704 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-18 -58704 InChI InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-18 -58704 InChIKey ZAXCZCOUDLENMH-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -58705 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -58705 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -58705 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-18 -58708 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -58708 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -58708 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 -58709 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -58709 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -58709 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 -58710 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 -58710 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 -58710 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-18 -58712 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2 -2 Marvin 26.1 7 2026-09-18 -58713 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -58713 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -58713 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -58714 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]3O)[C@H]([NH2+][*])[C@H]2O[*])[C@H](O)[C@H]1O C17H31N3O18P2 0 Marvin 26.1 7 2026-09-18 -58715 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-18 -58715 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-18 -58715 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-18 -58716 SMILE CCc1c(C)c(C=O)[nH]c1Cc1[nH]c2\C(C(C(=O)OC)C(=O)c2c1C)=C1/[NH+]=C(/C=C2\N=C([O-])C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H37N4O7 -1 Marvin 26.1 7 2026-09-18 -58716 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/b23-12-,31-29-/t17-,21-,30?/m0/s1 C35H37N4O7 -1 Marvin 26.1 7 2026-09-18 -58716 InChIKey ZDEZVOKVUGXDCZ-YGNJKYSHSA-M Marvin 26.1 7 2026-09-18 -58717 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -58718 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 -58720 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58720 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -58720 InChIKey AEMOLEFTQBMNLQ-AQKNRBDQSA-M Marvin 26.1 7 2026-09-18 -58721 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -58721 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -58721 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 -58722 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -58722 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -58722 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-18 -58723 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -58723 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -58723 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-18 -58724 SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -58724 InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -58724 InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 -58725 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58725 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -58725 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -58726 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -58726 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -58726 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -58727 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -58727 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -58727 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -58728 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -58728 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -58728 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -58729 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -58729 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -58729 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -58730 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -58730 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -58730 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -58731 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -58731 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -58731 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -58732 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-18 -58732 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-18 -58732 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-18 -58733 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-18 -58733 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-18 -58733 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -58734 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 -58734 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 -58734 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-18 -58735 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -58735 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-18 -58736 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -58736 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -58736 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -58737 SMILE C[C@@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -58737 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -58737 InChIKey CSRZVBCXQYEYKY-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -58738 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -58738 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -58738 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -58742 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 -58742 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 -58742 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-18 -58743 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 -58743 InChI InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 -58743 InChIKey HSGTVFFMFUJNOZ-NFFVJZDFSA-L Marvin 26.1 7 2026-09-18 -58744 SMILE Oc1ccc(CCC([O-])=O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -58744 InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -58744 InChIKey DZAUWHJDUNRCTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58745 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -58745 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -58745 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 -58746 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -58746 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -58746 InChIKey GZLIMKLKXDFTJR-ZVWGYSLJSA-H Marvin 26.1 7 2026-09-18 -58747 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -58747 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -58747 InChIKey CTPQAXVNYGZUAJ-UOTPTPDRSA-D Marvin 26.1 7 2026-09-18 -58748 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58748 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58748 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -58749 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -58749 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -58749 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 -58750 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 -58750 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 -58750 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-18 -58752 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58752 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58752 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-18 -58753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 -58753 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 -58753 InChIKey CUNFRFHBHMFVPH-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 -58754 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 -58754 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 -58754 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-18 -58756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58756 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58756 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-18 -58757 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -58757 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -58757 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 -58758 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -58758 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -58758 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -58759 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -58759 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -58759 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 -58761 SMILE [NH3+]CC[C@H]([NH3+])C([O-])=O C4H11N2O2 1 Marvin 26.1 7 2026-09-18 -58761 InChI InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 C4H11N2O2 1 Marvin 26.1 7 2026-09-18 -58761 InChIKey OGNSCSPNOLGXSM-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -58762 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -58762 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -58762 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 -58763 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -58763 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -58763 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -58764 SMILE O[C@H]1C=CC=C([C@@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -58764 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -58764 InChIKey INCSWYKICIYAHB-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -58765 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 -58765 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 -58765 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -58766 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-18 -58766 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-18 -58766 InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-18 -58767 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58767 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58767 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -58768 SMILE CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 -58768 InChI InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 -58768 InChIKey KWQSYZVAOWYCNP-POYBYMJQSA-M Marvin 26.1 7 2026-09-18 -58769 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -58769 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -58769 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -58770 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -58770 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -58770 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 -58771 SMILE [O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58771 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -58771 InChIKey DHCUIDTZCMREHG-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 -58772 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -58772 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -58772 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-18 -58773 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -58773 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -58773 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-18 -58774 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -58774 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -58774 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-18 -58775 SMILE [O-]C(=O)CC([O-])=NC([O-])=N C4H3N2O4 -3 Marvin 26.1 7 2026-09-18 -58775 InChI InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-3 C4H3N2O4 -3 Marvin 26.1 7 2026-09-18 -58775 InChIKey UCUUMUFWVSUBOL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -58776 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -58776 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -58776 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58778 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 -58778 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 -58778 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58779 SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 -58779 InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 -58779 InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 -58780 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -58780 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -58780 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58781 SMILE CC(=O)C1=C([O-])C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O C18H17O7 -1 Marvin 26.1 7 2026-09-18 -58781 InChI InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 -58781 InChIKey AMFXPHNKTUIKLV-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 -58782 SMILE [O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -58782 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -58782 InChIKey VJNCICVKUHKIIV-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -58783 SMILE CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -58784 SMILE CCCCCCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58784 InChI InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,26-,29?,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58784 InChIKey NOYKDOHWNYIPQD-MYAUCQMWSA-I Marvin 26.1 7 2026-09-18 -58786 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -58786 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -58786 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-18 -58787 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58787 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58787 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 -58790 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -58790 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -58790 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58792 SMILE [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -58792 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -58792 InChIKey OKLGKGPAZUNROU-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -58793 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-18 -58793 InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-18 -58793 InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-18 -58794 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 -58794 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-18 -58794 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 -58796 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-18 -58796 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 -58796 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 -58797 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -58797 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -58797 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -58798 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -58798 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -58798 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58799 SMILE CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-18 -58799 InChI InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-18 -58799 InChIKey AMDDRMIFTJHJGD-RITPCOANSA-M Marvin 26.1 7 2026-09-18 -58800 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58800 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -58800 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -58801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(O)CC=C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58801 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58801 InChIKey QDXKTBIXZUTNGC-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 -58802 SMILE [NH3+]CCCC(=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58802 InChI InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 -58802 InChIKey BWHGMFYTDQEALD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -58803 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-18 -58803 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 -58803 InChIKey ZZUMXQCSMJCDDC-DFQOQHGMSA-M Marvin 26.1 7 2026-09-18 -58804 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H33O4 -1 Marvin 26.1 7 2026-09-18 -58804 InChI InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H33O4 -1 Marvin 26.1 7 2026-09-18 -58804 InChIKey DJVAMCYXFUWMLS-QUPGBHKMSA-M Marvin 26.1 7 2026-09-18 -58805 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 -58805 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 -58805 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-18 -58808 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-18 -58808 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-18 -58808 InChIKey JKUSPYUETNXNRO-JWBDLDPOSA-M Marvin 26.1 7 2026-09-18 -58809 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-18 -58809 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-18 -58809 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-18 -58810 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58810 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58810 InChIKey YTGXPYMXYISPEB-SIQRDODDSA-I Marvin 26.1 7 2026-09-18 -58811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58811 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -58811 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -58815 SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 -58815 InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 -58815 InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58816 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 -58816 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 -58816 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58817 SMILE CSCCCC(O)(CC([O-])=O)C([O-])=O C8H12O5S -2 Marvin 26.1 7 2026-09-18 -58817 InChI InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C8H12O5S -2 Marvin 26.1 7 2026-09-18 -58817 InChIKey WLOKFRZXOVZGIN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58818 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-18 -58818 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 -58818 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-18 -58819 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -58819 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -58819 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 -58821 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58821 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58821 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 -58822 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58822 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -58822 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 -58824 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 -58824 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 -58824 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58825 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -58825 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -58825 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -58826 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -58826 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -58826 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 -58827 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 -58827 InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 -58827 InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-18 -58828 SMILE CSCCC(=O)C(=O)COP([O-])([O-])=O C6H9O6PS -2 Marvin 26.1 7 2026-09-18 -58828 InChI InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2 C6H9O6PS -2 Marvin 26.1 7 2026-09-18 -58828 InChIKey HKEAOVFNWRDVAJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58830 SMILE CC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-18 -58830 InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-18 -58830 InChIKey OKYHYXLCTGGOLM-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -58837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-18 -58837 InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-18 -58837 InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-18 -58838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 -58838 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 -58838 InChIKey DCAZOLWWPLSROK-DXHGDTBASA-K Marvin 26.1 7 2026-09-18 -58850 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58850 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58850 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 -58851 SMILE CC(C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 -58851 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 -58851 InChIKey CXJNNMFPXAHDPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58852 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -58852 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -58852 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 -58853 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -58853 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -58853 InChIKey YNOXCRMFGMSKIJ-NFNCENRGSA-K Marvin 26.1 7 2026-09-18 -58854 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 -58854 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 -58854 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 -58855 SMILE [*]C[NH2+][*] CH4N 1 Marvin 26.1 7 2026-09-18 -58856 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -58858 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-18 -58858 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-18 -58858 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58859 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 -58859 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 -58859 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -58860 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 -58860 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 -58860 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58861 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-18 -58861 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-18 -58861 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-18 -58862 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -58862 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -58862 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -58863 SMILE O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 -58863 InChI InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 -58863 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-18 -58864 SMILE OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-18 -58864 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-18 -58864 InChIKey XWPBBHHZDYSYMS-ZXRVKKJVSA-M Marvin 26.1 7 2026-09-18 -58865 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 -58866 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 -58866 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 -58866 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-18 -58868 SMILE CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 -58868 InChI InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 -58868 InChIKey JBJFMONKIKZMPK-INEUFUBQSA-M Marvin 26.1 7 2026-09-18 -58869 SMILE [NH3+]CCC[NH2+]CCCC=O C7H18N2O 2 Marvin 26.1 7 2026-09-18 -58869 InChI InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 C7H18N2O 2 Marvin 26.1 7 2026-09-18 -58869 InChIKey JNZUMEMWAPJNLC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -58870 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -58870 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -58870 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-18 -58874 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -58874 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -58874 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-18 -58875 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -58875 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -58875 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-18 -58876 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -58876 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -58876 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 -58877 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO8S -3 Marvin 26.1 7 2026-09-18 -58877 InChI InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-3/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H40NO8S -3 Marvin 26.1 7 2026-09-18 -58877 InChIKey GLYPHOJMMLQNJQ-GYPHWSFCSA-K Marvin 26.1 7 2026-09-18 -58878 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -58878 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -58878 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58879 SMILE CC(O)=NC(CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-18 -58879 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2 C7H12NO5P -2 Marvin 26.1 7 2026-09-18 -58879 InChIKey VZVQOWUYAAWBCP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58882 SMILE CP([O-])(=O)CCC([NH3+])C([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-18 -58882 InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-18 -58882 InChIKey IAJOBQBIJHVGMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58884 SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -58884 InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -58884 InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 -58885 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -58885 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -58885 InChIKey HSCJRCZFDFQWRP-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 -58886 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 -58886 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 -58886 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 -58887 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -58887 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -58887 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 -58890 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 -58890 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 -58890 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-18 -58891 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -58891 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -58891 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-18 -58892 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-18 -58892 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-18 -58892 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-18 -58893 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -58893 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -58893 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 -58894 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 -58894 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 -58894 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-18 -58896 SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -58897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58897 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -58897 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -58898 SMILE [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -58898 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -58898 InChIKey OABFYXXSGQYCAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58899 SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -58901 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)ccc1O C16H16O11 -2 Marvin 26.1 7 2026-09-18 -58901 InChI InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-18 -58901 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-18 -58902 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58902 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -58902 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -58905 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-18 -58905 InChI InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-18 -58905 InChIKey QBOLVLBSUGJHGB-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -58906 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 -58906 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 -58906 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-18 -58909 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -58909 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -58909 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-18 -58910 SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O C15H10I4NO7S -1 Marvin 26.1 7 2026-09-18 -58910 InChI InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1 C15H10I4NO7S -1 Marvin 26.1 7 2026-09-18 -58910 InChIKey QYXIJUZWSSQICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58912 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C36H41O25 -1 Marvin 26.1 7 2026-09-18 -58912 InChI InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 C36H41O25 -1 Marvin 26.1 7 2026-09-18 -58912 InChIKey WTWWJFYJOBVFTF-KTEHMMPASA-M Marvin 26.1 7 2026-09-18 -58913 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H31O20 -1 Marvin 26.1 7 2026-09-18 -58913 InChI InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 C30H31O20 -1 Marvin 26.1 7 2026-09-18 -58913 InChIKey YHLZPXCREROAPG-YEQKKNNOSA-M Marvin 26.1 7 2026-09-18 -58915 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -58915 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 -58915 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 -58916 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -58916 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -58916 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -58917 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -58917 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -58917 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -58918 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-18 -58918 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-18 -58918 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -58919 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -58919 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -58919 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -58920 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -58920 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -58920 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -58924 InChIKey MXYATHGRPJZBNA-KRFUXDQASA-M Marvin 26.1 7 2026-09-18 -58925 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -58925 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -58925 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58927 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 -58927 InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m0/s1 C13H19N6O3 1 Marvin 26.1 7 2026-09-18 -58927 InChIKey LJJHXRRUVASJDX-WWQRDVDESA-O Marvin 26.1 7 2026-09-18 -58928 SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -58928 InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -58928 InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -58929 SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -58929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -58929 InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -58930 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 -58930 InChI InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1 C22H27N2O3 1 Marvin 26.1 7 2026-09-18 -58930 InChIKey AEXBRBWRPNGGEZ-FKBYEOEOSA-O Marvin 26.1 7 2026-09-18 -58933 SMILE 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Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 -58938 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-18 -58938 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -58939 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -58939 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -58939 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -58950 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -58951 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -58968 SMILE CCCCCC(O)\C=C\C=O C9H16O2 0 Marvin 26.1 7 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CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -59418 InChI InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -59418 InChIKey LEWIUXKKQXGQRR-XCEZYFHXSA-N Marvin 26.1 7 2026-09-18 -59435 SMILE C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 -59435 InChI InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t4-,5+,7+,8+,11+/m0/s1 C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 -59435 InChIKey ICOBJZVHJXQHFU-LJRSMJOYSA-J Marvin 26.1 7 2026-09-18 -59440 SMILE 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InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 -59457 InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 -59458 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -59458 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -59458 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 -59505 SMILE CSCCC(=O)C(O)=COP([O-])([O-])=O C6H9O6PS -2 Marvin 26.1 7 2026-09-18 -59505 InChI InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/p-2 C6H9O6PS -2 Marvin 26.1 7 2026-09-18 -59505 InChIKey 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InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 -59545 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 -59558 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -59560 SMILE C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -59560 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6-/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -59560 InChIKey FNKQXYHWGSIFBK-RPDRRWSUSA-O Marvin 26.1 7 2026-09-18 -59633 SMILE CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H29N2O12S 0 Marvin 26.1 7 2026-09-18 -59648 SMILE [O-]C1=NC(=[NH2+])NC2=C1NC1C(N2)OC2COP([O-])(=O)OC2C1=O C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -59648 InChI InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -59648 InChIKey PWFXLXMPGSLEOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -59655 SMILE CC([O-])=N[C@@H](CS[As](O)([O-])=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-18 -59655 InChI InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-3/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-18 -59655 InChIKey UFFVRAZTLALLGR-FQBKTPCVSA-K Marvin 26.1 7 2026-09-18 -59714 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 -59714 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -59714 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 -597326 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -597326 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -597326 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -59776 SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 -59776 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-18 -59776 InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -59789 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -59789 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -59789 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 -59791 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H31O11 -1 Marvin 26.1 7 2026-09-18 -59791 InChI InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 C25H31O11 -1 Marvin 26.1 7 2026-09-18 -59791 InChIKey WUTOEZVIPGBMEA-HRHVLVCKSA-M Marvin 26.1 7 2026-09-18 -59806 SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -59806 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -59806 InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -59807 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 -59807 InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-18 -59807 InChIKey PXHZOQNODUPJKC-MTLGCJAASA-I Marvin 26.1 7 2026-09-18 -59815 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 -59815 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-18 -59815 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -59863 SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -59863 InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -59863 InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 -59869 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -59871 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -59874 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -59876 SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -59879 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -59879 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -59879 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 -59881 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -59881 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -59881 InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-18 -59884 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-18 -59884 InChI InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-18 -59884 InChIKey YMOPVQQBWLGDOD-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 -59888 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -59888 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -59888 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -59891 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -59891 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -59891 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -59892 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-18 -59892 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-18 -59892 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 -59894 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -59894 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -59894 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -59895 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -59895 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -59895 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -59896 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -59896 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -59896 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -59898 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-18 -59898 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-18 -59898 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -59899 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -59899 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -59899 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -59903 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 -59903 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 -59903 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -59904 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-18 -59904 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-18 -59904 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-18 -59905 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -59905 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -59905 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -59906 SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 -59906 InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 -59906 InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-18 -59907 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O)C([O-])=O C19H20N3O12P -2 Marvin 26.1 7 2026-09-18 -59907 InChI InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H20N3O12P -2 Marvin 26.1 7 2026-09-18 -59907 InChIKey SSDSANQMNUWVJR-GQPBWUKJSA-L Marvin 26.1 7 2026-09-18 -59908 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-18 -59908 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-18 -59908 InChIKey QIQNNBXHAYSQRY-UYXSQOIJSA-O Marvin 26.1 7 2026-09-18 -59910 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -59910 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -59910 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 -59911 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-18 -59911 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-18 -59911 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -59916 SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -59916 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -59916 InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-18 -59917 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -59917 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -59917 InChIKey SYTZKXOAVUXHFS-DMVNDESQSA-O Marvin 26.1 7 2026-09-18 -59918 SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 -59920 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -59920 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -59920 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -59923 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -59923 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -59923 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 -59924 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 -59924 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 -59924 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-18 -59947 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -59947 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -59947 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-18 -59950 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -59950 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -59950 InChIKey LJVKMVSYTWPNGA-UUWFMWQGSA-O Marvin 26.1 7 2026-09-18 -59953 SMILE COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-18 -59953 InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 -59953 InChIKey FQXXSQDCDRQNQE-VMDGZTHMSA-O Marvin 26.1 7 2026-09-18 -59957 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -59957 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -59957 InChIKey LMTGTTLGDUACSJ-NNPWBXLPSA-J Marvin 26.1 7 2026-09-18 -59958 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 -59958 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -59958 InChIKey FQTLCLSUCSAZDY-ATGUSINASA-N Marvin 26.1 7 2026-09-18 -59959 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 -59959 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -59959 InChIKey FQTLCLSUCSAZDY-GOFCXVBSSA-N Marvin 26.1 7 2026-09-18 -59961 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -59961 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -59961 InChIKey OZQAPQSEYFAMCY-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 -59967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -59967 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -59967 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 -59971 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -59971 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -59971 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 -59990 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 -59990 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 -59990 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -59991 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -59991 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -59991 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -59996 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H6O11P2 -2 Marvin 26.1 7 2026-09-18 -60000 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H49NO8P 0 Marvin 26.1 7 2026-09-18 -60001 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O19 0 Marvin 26.1 7 2026-09-18 -60001 InChI InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O19 0 Marvin 26.1 7 2026-09-18 -60001 InChIKey YTMOEUVNNYCFEO-WYHZMSGGSA-N Marvin 26.1 7 2026-09-18 -60002 SMILE OC[C@@H](O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60002 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60002 InChIKey KMEJCSKJXSBBAN-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 -60005 SMILE Nc1cc(ccc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -60005 InChI InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -60005 InChIKey MRBKRZAPGUCWOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60006 SMILE COc1cc(cc(O)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -60006 InChI InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -60006 InChIKey CFYMYCCYMJIYAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60007 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-18 -60007 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 -60007 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 -60008 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO4 -2 Marvin 26.1 7 2026-09-18 -60008 InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H41NO4 -2 Marvin 26.1 7 2026-09-18 -60008 InChIKey XBSQTYHEGZTYJE-OETIFKLTSA-L Marvin 26.1 7 2026-09-18 -60009 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -60009 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -60009 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 -60014 SMILE COc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -60014 InChI InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -60014 InChIKey UGPOBASOHYMNAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60015 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -60016 SMILE COc1cc(cc(OC)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -60016 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -60016 InChIKey HRGUSFBJBOKSML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60020 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -60020 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -60020 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60023 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 -60023 InChI InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-8/t15-,16-,17+,22+,23+,24-,29+/m0/s1 C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-18 -60023 InChIKey JYKWMJBUIXNJOG-QEWSFFBISA-F Marvin 26.1 7 2026-09-18 -60025 SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -60025 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 -60025 InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-18 -60032 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 -60032 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 -60032 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-18 -60033 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -60033 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -60033 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 -60039 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -60039 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -60039 InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -60040 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 -60040 InChI InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-18 -60040 InChIKey RPSBVJXBTXEJJG-LURNZOHQSA-K Marvin 26.1 7 2026-09-18 -60041 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -60041 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -60041 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -60043 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 -60045 SMILE Oc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -60045 InChI InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -60045 InChIKey ARSRJFRKVXALTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60048 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-18 -60048 InChI InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-18 -60048 InChIKey IFYOHQQBIKDHFT-ASZXTAQUSA-N Marvin 26.1 7 2026-09-18 -60049 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -60049 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -60049 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -60050 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H21O5S -1 Marvin 26.1 7 2026-09-18 -60050 InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 C18H21O5S -1 Marvin 26.1 7 2026-09-18 -60050 InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-M Marvin 26.1 7 2026-09-18 -60051 SMILE [NH3+][C@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -60051 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -60051 InChIKey BYHJHXPTQMMKCA-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -60052 SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 -60052 InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 -60052 InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -60053 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=[NH+]C1=CC1=[NH+]\C(=C/c3[nH]c(CC4=C(CCC([O-])=O)C(CC([O-])=O)C(N4)=C2)c(CCC([O-])=O)c3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]1CCC([O-])=O C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60053 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b27-14?,31-15-,32-16?;/t21?,23-,24-,41+,42+;/m1./s1 C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60053 InChIKey CNJXPIWHLRQIGJ-LULJCQGRSA-H Marvin 26.1 7 2026-09-18 -60056 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[NH+]2C C17H22NO4 1 Marvin 26.1 7 2026-09-18 -60056 InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-18 -60056 InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-O Marvin 26.1 7 2026-09-18 -60058 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 -60060 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60060 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60060 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 -60061 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60061 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60061 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-18 -60062 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -60062 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -60062 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 -60063 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60063 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -60063 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-18 -60064 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -60064 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -60064 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 -60065 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 -60073 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9 -1 Marvin 26.1 7 2026-09-18 -60076 SMILE COc1cc(\C=C\C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H20O10 0 Marvin 26.1 7 2026-09-18 -60076 InChI InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1 C17H20O10 0 Marvin 26.1 7 2026-09-18 -60076 InChIKey PYUYAAQFJLICNF-MXWIPWLSSA-N Marvin 26.1 7 2026-09-18 -60078 SMILE COc1cc(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-18 -60078 InChI InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-18 -60078 InChIKey VTMFDSJJVNQXLT-KSQYBWRXSA-M Marvin 26.1 7 2026-09-18 -60079 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 -60080 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -60080 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -60080 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-18 -60081 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -60081 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -60081 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-18 -60083 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 -60083 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 -60083 InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-18 -60084 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 -60084 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 -60084 InChIKey GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 -60085 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 -60085 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 -60085 InChIKey GSHAAWZSAOJXLM-RQBQWGHISA-F Marvin 26.1 7 2026-09-18 -60087 SMILE O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 -60087 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -60087 InChIKey RKDFGWAXBBGKMR-APPZFPTMSA-M Marvin 26.1 7 2026-09-18 -60091 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14S -1 Marvin 26.1 7 2026-09-18 -60091 InChI InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14S -1 Marvin 26.1 7 2026-09-18 -60091 InChIKey WVFKPISWLUJJIJ-LIZSDCNHSA-M Marvin 26.1 7 2026-09-18 -60092 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C28H51O15S -1 Marvin 26.1 7 2026-09-18 -60092 InChI InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H51O15S -1 Marvin 26.1 7 2026-09-18 -60092 InChIKey AKFSXZFFUZRYPP-FJUFGMPQSA-M Marvin 26.1 7 2026-09-18 -60101 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -60101 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -60101 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 -60106 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 -60106 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 -60106 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 -60107 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -60107 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -60107 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -60110 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 -60118 SMILE OC(=N)[C@@H]1CCC[NH2+]C1 C6H13N2O 1 Marvin 26.1 7 2026-09-18 -60118 InChI InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1 C6H13N2O 1 Marvin 26.1 7 2026-09-18 -60118 InChIKey BVOCPVIXARZNQN-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 -60119 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-18 -60119 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-18 -60119 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-18 -60120 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -60120 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -60120 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -60129 SMILE O[C@H]1C=CC=C[C@]1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -60129 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -60129 InChIKey PUCYIVFXTPWJDD-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 -60152 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -60152 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -60152 InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 -60158 SMILE CC(C)=CCC\C(C)=C\C=C C11H18 0 Marvin 26.1 7 2026-09-18 -60158 InChI InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ C11H18 0 Marvin 26.1 7 2026-09-18 -60158 InChIKey LUKZREJJLWEWQM-YRNVUSSQSA-N Marvin 26.1 7 2026-09-18 -60189 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -60189 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -60189 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-18 -60203 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60203 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60203 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 -60204 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60204 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -60204 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 -60207 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -60207 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -60207 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 -60208 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -60208 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -60208 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 -60254 SMILE CC(C)(C)N=C([O-])[C@H]1C[NH2+]CCN1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 -60254 InChI InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 C9H19N3O 0 Marvin 26.1 7 2026-09-18 -60254 InChIKey OEZDMLLCIUSINT-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -60255 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 -60255 InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 -60255 InChIKey RXWNCPJZOCPEPQ-NVWDDTSBSA-N Marvin 26.1 7 2026-09-18 -60256 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C42H84NO6 -1 Marvin 26.1 7 2026-09-18 -60256 InChI InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/p-1/t37-,38+,39+,40-,41-/m0/s1 C42H84NO6 -1 Marvin 26.1 7 2026-09-18 -60256 InChIKey CTYJERKZRBECCL-HBXSEFHESA-M Marvin 26.1 7 2026-09-18 -60267 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 -60267 InChI InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 -60267 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-18 -60331 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -60331 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -60331 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 -60332 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -60332 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -60332 InChIKey NBSCHQHZLSJFNQ-PQMKYFCFSA-L Marvin 26.1 7 2026-09-18 -60344 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 -60344 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 -60344 InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -60364 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -60364 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -60364 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 -60365 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -60365 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -60365 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 -60367 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -60367 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -60367 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-18 -60374 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -60374 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -60374 InChIKey VWFJDQUYCIWHTN-FBXUGWQNSA-K Marvin 26.1 7 2026-09-18 -60377 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -60377 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -60377 InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -60384 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C44H88NO6 -1 Marvin 26.1 7 2026-09-18 -60384 InChI InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/p-1/t39-,40+,41+,42-,43-/m0/s1 C44H88NO6 -1 Marvin 26.1 7 2026-09-18 -60384 InChIKey IMHKEXOLDHXQAG-SUUDYLNVSA-M Marvin 26.1 7 2026-09-18 -60385 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -60385 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51- C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -60385 InChIKey DZNALTJEOIIEJL-AIPXUUHZSA-K Marvin 26.1 7 2026-09-18 -60386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -60386 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -60386 InChIKey WURMRKUXTPWSRM-VAWIHWGVSA-K Marvin 26.1 7 2026-09-18 -60387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C70H113O7P2 -3 Marvin 26.1 7 2026-09-18 -60387 InChI InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55- C70H113O7P2 -3 Marvin 26.1 7 2026-09-18 -60387 InChIKey WHKGBQNORGVQHY-OFOSNDHYSA-K Marvin 26.1 7 2026-09-18 -60388 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -60388 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -60388 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-18 -60390 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -60390 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -60390 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 -60392 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -60392 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 -60392 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-18 -60463 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-18 -60463 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-18 -60463 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-18 -60471 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 -60471 InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 -60471 InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -60487 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -60487 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -60487 InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-18 -60488 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -60488 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -60488 InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 -60489 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 -60489 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 -60489 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 -6049 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 -6049 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 -6049 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -60490 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -60490 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -60490 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 -60491 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 -60491 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 -60491 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-18 -60492 SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C:C5:C(CCC(=O)[O-]):C(C):C6:C:C7:C(C=C):C(C):C8:C:C:1:[N]:2[Mg](<-[N]:8:7)(<-[N]:3:4)[N]:6:5 C34H32MgN4O4 -2 Marvin 26.1 7 2026-09-18 -60493 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -60493 InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -60493 InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-18 -60494 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -60494 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -60494 InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-18 -60520 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OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -606565 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -606565 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -60657 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H80NO8P 0 Marvin 26.1 7 2026-09-18 -60657 InChI InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 C48H80NO8P 0 Marvin 26.1 7 2026-09-18 -60657 InChIKey LZLVZIFMYXDKCN-QJWFYWCHSA-N Marvin 26.1 7 2026-09-18 -60721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -60721 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -60721 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-18 -60732 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -60732 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -60732 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -6076 SMILE CCC(C)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-18 -6076 InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-18 -6076 InChIKey VHVPQPYKVGDNFY-ZPGVKDDISA-N Marvin 26.1 7 2026-09-18 -60777 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-18 -60777 InChI InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -60777 InChIKey ZGCHLOWZNKRZSN-NTSWFWBYSA-N Marvin 26.1 7 2026-09-18 -60784 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -60784 InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -60784 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -60822 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-18 -60822 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-18 -60822 InChIKey NRAUADCLPJTGSF-VLSXYIQESA-N Marvin 26.1 7 2026-09-18 -60829 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C31H58N12O10 0 Marvin 26.1 7 2026-09-18 -60829 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-18 -60829 InChIKey WUJTXMVGXDQPNN-OTQKCRDJSA-N Marvin 26.1 7 2026-09-18 -60837 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -60837 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -60837 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -60838 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -60838 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -60838 InChIKey AJUBASUIRHJEOK-AQLSXGMYSA-O Marvin 26.1 7 2026-09-18 -60839 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-18 -60839 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-18 -60839 InChIKey DLWGZGTWTREZQM-UFFKCXTPSA-O Marvin 26.1 7 2026-09-18 -60849 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -60849 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 -60849 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -60862 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -60862 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 -60862 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -60873 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 -60873 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 -60873 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -60874 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -60874 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -60874 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -60875 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -60875 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -60875 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -60877 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -60877 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -60877 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -60878 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-18 -60878 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-18 -60878 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-18 -60879 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -60879 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -60879 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -60880 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -60880 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -60880 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -60885 SMILE Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-18 -60885 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-18 -60885 InChIKey AFPIGEHQFVBSJA-ACIWFXKJSA-M Marvin 26.1 7 2026-09-18 -60886 SMILE O\C(=C\C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 -60886 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ C5H5O3 -1 Marvin 26.1 7 2026-09-18 -60886 InChIKey VHTQQDXPNUTMNB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -60894 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -60894 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -60894 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 -60898 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -60898 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -60898 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 -60899 SMILE COc1c(O)cc(C)c(O)c1OC C9H12O4 0 Marvin 26.1 7 2026-09-18 -60899 InChI InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3 C9H12O4 0 Marvin 26.1 7 2026-09-18 -60899 InChIKey DSBZYDDWLLIJJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -60903 SMILE Nc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 -60903 InChI InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2/t9-/m0/s1 C12H12N2O5 -2 Marvin 26.1 7 2026-09-18 -60903 InChIKey GADGMZDHLQLZRI-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -60904 SMILE [NH3+][C@@H]([C@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 -60904 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 -60904 InChIKey JBNUARFQOCGDRK-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -60908 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -60908 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 -60908 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -60909 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -60909 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -60909 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-18 -60929 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O C12H15O10P -2 Marvin 26.1 7 2026-09-18 -60929 InChI InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 C12H15O10P -2 Marvin 26.1 7 2026-09-18 -60929 InChIKey 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InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -61186 InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-18 -61194 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -61194 InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -61194 InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 -61216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-18 -61216 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-18 -61216 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-18 -61227 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 -61227 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 -61227 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-18 -61230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -61230 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -61230 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-18 -61231 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -61231 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -61231 InChIKey UVSYURUCZPPUQD-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 -61247 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -61247 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -61247 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-18 -61252 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -61252 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -61252 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-18 -61254 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -61254 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -61254 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-18 -61267 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -61267 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -61267 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61268 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -61268 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -61268 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61283 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 -61283 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 -61283 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 -61284 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccc(O)cc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O12 -2 Marvin 26.1 7 2026-09-18 -61284 InChI InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O12 -2 Marvin 26.1 7 2026-09-18 -61284 InChIKey DJSISFGPUUYILV-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 -61285 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -61285 InChI InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-2/t15-,16-,17+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -61285 InChIKey LNOHXHDWGCMVCO-NTKSAMNMSA-L Marvin 26.1 7 2026-09-18 -61289 SMILE O[C@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -61289 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -61289 InChIKey CQQGIWJSICOUON-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -61294 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 -61294 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 -61294 InChIKey SVZWVVFMSSSVKX-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -61301 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -61301 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -61301 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 -61307 SMILE C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -61307 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -61307 InChIKey QRPWLSKPROEDAH-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 -61313 SMILE CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C C21H36 0 Marvin 26.1 7 2026-09-18 -61313 InChI InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 C21H36 0 Marvin 26.1 7 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InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -61323 InChIKey FPIOBTBNRZPWJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61339 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -61339 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -61339 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61344 SMILE CC1=CC[C@H](CC1)C1=CCCC(C)(C)C1 C15H24 0 Marvin 26.1 7 2026-09-18 -61344 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)14-5-4-10-15(2,3)11-14/h5-6,13H,4,7-11H2,1-3H3/t13-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -61344 InChIKey BKRLNEMLMVJATK-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -61378 SMILE 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2026-09-18 -61381 InChIKey GACTWZZMVMUKNG-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 -61382 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 -61382 InChI InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 -61382 InChIKey UFJPAQSLHAGEBL-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 -61386 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 -61386 InChI InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 -61386 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-18 -61387 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -61387 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -61387 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 -61388 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -61388 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -61388 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 -61392 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -61392 InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -61392 InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-18 -61393 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -61393 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -61393 InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-18 -61395 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -61395 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -61395 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -61396 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -61396 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -61396 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -614 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O9 0 Marvin 26.1 7 2026-09-18 -614 InChI InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 C15H18O9 0 Marvin 26.1 7 2026-09-18 -614 InChIKey WQSDYZZEIBAPIN-VBQORRLJSA-N Marvin 26.1 7 2026-09-18 -61401 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -61401 InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8-,9+,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -61401 InChIKey FMNCPUGORYYCEM-AXTSPUMRSA-K Marvin 26.1 7 2026-09-18 -61402 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 -61402 InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 -61402 InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -61403 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -61403 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -61403 InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-18 -61404 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -61404 InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -61404 InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -61405 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61405 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61405 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 -61406 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61406 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61406 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-18 -61417 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-18 -61417 InChI InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,7-,9-/m1/s1 C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-18 -61417 InChIKey CYDYNVMCEGXBEM-JXOAFFINSA-J Marvin 26.1 7 2026-09-18 -61429 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -61429 InChI InChI=1S/C10H15N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H6-,11,13,14,17,18,19,20,21,22,23,24)/q-1/p-3/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -61429 InChIKey RRKYTIXBEPTLLX-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 -61430 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61430 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61430 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -61449 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 -61449 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-18 -61449 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-18 -61450 SMILE O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 -61450 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C9H6O6 -2 Marvin 26.1 7 2026-09-18 -61450 InChIKey WCJYZUFKKTYNLB-PFCALIJCSA-L Marvin 26.1 7 2026-09-18 -61451 SMILE O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -61451 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -61451 InChIKey AEUBLTTWYCDTGM-HXOXMVQHSA-M Marvin 26.1 7 2026-09-18 -61454 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -61454 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -61454 InChIKey JAGVZTPGBCMIPN-JGQUBWHWSA-L Marvin 26.1 7 2026-09-18 -61457 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -61457 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -61457 InChIKey DQQDLYVHOTZLOR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-18 -61463 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -61463 InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -61463 InChIKey QGNZSCRNMXQWNR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-18 -61472 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O3 0 Marvin 26.1 7 2026-09-18 -61472 InChI InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H56O3 0 Marvin 26.1 7 2026-09-18 -61472 InChIKey ZAGWHOPYPMUKOK-FRICUITQSA-N Marvin 26.1 7 2026-09-18 -61473 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O3 0 Marvin 26.1 7 2026-09-18 -61473 InChI InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H58O3 0 Marvin 26.1 7 2026-09-18 -61473 InChIKey ATQQULXELMEJIX-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 -61478 SMILE CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1 C15H24 0 Marvin 26.1 7 2026-09-18 -61478 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ C15H24 0 Marvin 26.1 7 2026-09-18 -61478 InChIKey WYGLLWYGQRUNLF-XZCMGSLHSA-N Marvin 26.1 7 2026-09-18 -61481 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -61481 InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -61481 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 -61494 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -61494 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -61494 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 -61495 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 -61495 InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 -61495 InChIKey IGGGNUSEBUZFTR-YETNCWQZSA-I Marvin 26.1 7 2026-09-18 -61496 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -61496 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -61496 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 -61502 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 -61502 InChI InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-8/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 -61502 InChIKey HPDZKCJEWNZSML-YOZKHJKSSA-F Marvin 26.1 7 2026-09-18 -61506 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -61506 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -61506 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 -61507 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 -61507 InChI InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-8/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1 C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 -61507 InChIKey HHPCMWTVGVTYIC-CFEULOSXSA-F Marvin 26.1 7 2026-09-18 -61508 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -61508 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -61508 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -61512 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -61512 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -61512 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -61513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -61513 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -61513 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 -61519 SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61519 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61519 InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-18 -61520 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 -61520 InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 -61520 InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-18 -61522 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 -61522 InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 -61522 InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-18 -61524 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 -61524 InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 -61524 InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-18 -61526 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61526 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61526 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 -61527 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61527 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61527 InChIKey BGWGXPAPYGQALX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 -61540 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61540 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61540 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 -61548 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61548 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61548 InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 -61555 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -61555 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -61555 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -61557 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 -61560 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 -61563 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 -61563 InChI InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C15H25O10P3 -4 Marvin 26.1 7 2026-09-18 -61563 InChIKey QIOOKVHMPPJVHS-YFVJMOTDSA-J Marvin 26.1 7 2026-09-18 -61567 SMILE OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61567 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -61567 InChIKey NBSCHQHZLSJFNQ-KNZZERQRSA-L Marvin 26.1 7 2026-09-18 -61574 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -61574 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -61574 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 -61586 SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 -61586 InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 -61586 InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 -61589 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 -61589 InChI 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InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 -61696 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -61698 SMILE O[C@@H](COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 -61698 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 -61698 InChIKey KIENGQUGHPTFGC-JLAZNSOCSA-K Marvin 26.1 7 2026-09-18 -61699 SMILE C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -61699 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -61699 InChIKey SPCXZDDGSGTVAW-XIDUGBJDSA-N Marvin 26.1 7 2026-09-18 -61700 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -61700 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -61700 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 -61705 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-18 -61705 InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-18 -61705 InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-18 -61708 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 -61708 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 -61708 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-18 -61715 SMILE [Fe].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-18 -61715 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-18 -61715 InChIKey SUDHETGNQLJKGW-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 -61720 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]C(\C=C4/N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 -61720 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29-,42-27-,44-28-,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51?;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 -61720 InChIKey OUXZONITYAKFCL-PABLJJIKSA-O Marvin 26.1 7 2026-09-18 -61721 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 -61721 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 -61721 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-18 -61723 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 -61723 InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 -61723 InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 -61737 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -61737 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -61737 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-18 -61746 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -61746 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -61746 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -61748 SMILE CCCCC\C=C\C=O C8H14O 0 Marvin 26.1 7 2026-09-18 -61748 InChI InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ C8H14O 0 Marvin 26.1 7 2026-09-18 -61748 InChIKey LVBXEMGDVWVTGY-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 -61761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 -61761 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 -61761 InChIKey IGWCSVFNNDSUBK-WFOXJJRZSA-M Marvin 26.1 7 2026-09-18 -61796 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 -61796 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 -61796 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-18 -61873 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-18 -61873 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-18 -61873 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-18 -61891 SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 -61897 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4O 2 Marvin 26.1 7 2026-09-18 -61904 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-18 -61904 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-18 -61904 InChIKey SUMDYPCJJOFFON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61909 SMILE CCS([O-])(=O)=O C2H5O3S -1 Marvin 26.1 7 2026-09-18 -61909 InChI InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 C2H5O3S -1 Marvin 26.1 7 2026-09-18 -61909 InChIKey CCIVGXIOQKPBKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61911 SMILE CCCCS([O-])(=O)=O C4H9O3S -1 Marvin 26.1 7 2026-09-18 -61911 InChI InChI=1S/C4H10O3S/c1-2-3-4-8(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1 C4H9O3S -1 Marvin 26.1 7 2026-09-18 -61911 InChIKey QDHFHIQKOVNCNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -61929 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -61930 SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -61952 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-18 -61952 InChI InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 -61952 InChIKey FTNIPWXXIGNQQF-DWTFCAFKSA-N Marvin 26.1 7 2026-09-18 -61953 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C36H62O31 0 Marvin 26.1 7 2026-09-18 -61953 InChI InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-18 -61953 InChIKey OCIBBXPLUVYKCH-QXVNYKTNSA-N Marvin 26.1 7 2026-09-18 -61954 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C42H72O36 0 Marvin 26.1 7 2026-09-18 -61954 InChI InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1 C42H72O36 0 Marvin 26.1 7 2026-09-18 -61954 InChIKey BNABBHGYYMZMOA-AHIHXIOASA-N Marvin 26.1 7 2026-09-18 -61961 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -61963 SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -61965 SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -61967 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3S 0 Marvin 26.1 7 2026-09-18 -61968 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61968 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -61968 InChIKey SSOCUKXLUZQJHU-AOVQAXKGSA-I Marvin 26.1 7 2026-09-18 -61970 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -61970 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -61970 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-18 -61973 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 -61976 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -61977 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 -61983 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -61983 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10-,11+,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -61983 InChIKey VFGFFQOPKZHQLZ-RNWYCLNJSA-J Marvin 26.1 7 2026-09-18 -61984 SMILE CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 -61984 InChI InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C11H19O7P2 -3 Marvin 26.1 7 2026-09-18 -61984 InChIKey PRUWPPRJQIGKNB-ZHACJKMWSA-K Marvin 26.1 7 2026-09-18 -61985 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -61985 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -61985 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -61987 SMILE CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2 C11H20O 0 Marvin 26.1 7 2026-09-18 -61987 InChI InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 C11H20O 0 Marvin 26.1 7 2026-09-18 -61987 InChIKey LFYXNXGVLGKVCJ-FBIMIBRVSA-N Marvin 26.1 7 2026-09-18 -61988 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -61988 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -61988 InChIKey LUEWUZLMQUOBSB-ZLBHSGTGSA-N Marvin 26.1 7 2026-09-18 -61990 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 -61990 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 -61990 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 -61994 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -61994 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -61994 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 -61997 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 -61997 InChI InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-8/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 -61997 InChIKey UMRPQNDYTAXFNB-AVRUCYGASA-F Marvin 26.1 7 2026-09-18 -61998 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 -61998 InChI InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 -61998 InChIKey GBPUUSBSBGYHGL-LWVOWAJNSA-D Marvin 26.1 7 2026-09-18 -61999 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 -61999 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 -61999 InChIKey QHKUHEQURQLSFA-WAOODQFWSA-D Marvin 26.1 7 2026-09-18 -62000 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 -62000 InChI InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-12/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 -62000 InChIKey PGWHDOSYAOIVFB-QKGFAXFKSA-B Marvin 26.1 7 2026-09-18 -62001 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 -62001 InChI InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-12/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1 C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 -62001 InChIKey ANYWVBWOMFKRSV-MAMQQNSWSA-B Marvin 26.1 7 2026-09-18 -62002 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-18 -62002 InChI InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-12/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-18 -62002 InChIKey SCHCLYNSYWDAGC-BYLJMSECSA-B Marvin 26.1 7 2026-09-18 -62003 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](OC5O[C@H](COC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-18 -62003 InChI InChI=1S/C155H280N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,158-172,179-195H,7-85H2,1-6H3,(H,156,173)(H,157,174)(H,196,197)(H,198,199)(H2,200,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)/p-12/t86-,87-,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138-,139-,140-,141-,142-,143-,144-,145?,146?,147?,148?,149-,150-,151?,154-,155-/m1/s1 C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-18 -62003 InChIKey DNFPUONWCBGXPM-AZUGHDOASA-B Marvin 26.1 7 2026-09-18 -62004 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-18 -62004 InChI InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-12/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-18 -62004 InChIKey CEMLXOTXCUORFY-GRKFJNPXSA-B Marvin 26.1 7 2026-09-18 -62031 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -62037 SMILE OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -62037 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -62037 InChIKey HIWPGCMGAMJNRG-FZFXURTHSA-N Marvin 26.1 7 2026-09-18 -62041 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 -62041 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 -62041 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-18 -62046 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 -62046 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 -62046 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-18 -62047 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -62047 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17+,21+,22+,23-,27+/m0/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -62047 InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-J Marvin 26.1 7 2026-09-18 -62075 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62075 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62075 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-18 -62077 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62077 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62077 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 -62090 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 -62090 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -62090 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -62091 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -62091 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -62091 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -62111 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O7 0 Marvin 26.1 7 2026-09-18 -62111 InChI InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1 C8H14O7 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -62150 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -62208 SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -62208 InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -62208 InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62209 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 -62209 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 -62209 InChIKey YAISMNQCMHVVLO-ODFVJXNFSA-C Marvin 26.1 7 2026-09-18 -62210 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-18 -62210 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-18 -62210 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62211 SMILE [O-]C(=O)CC#C C4H3O2 -1 Marvin 26.1 7 2026-09-18 -62211 InChI InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1 C4H3O2 -1 Marvin 26.1 7 2026-09-18 -62211 InChIKey KKAHGSQLSTUDAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62213 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 -62213 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 -62213 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -62214 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -62214 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -62214 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -62216 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 -62216 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 -62216 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -62217 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 -62217 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 -62217 InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N Marvin 26.1 7 2026-09-18 -62219 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 -62219 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 -62219 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -62220 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 -62220 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-18 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C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 -62227 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 -62227 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 -62230 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -62230 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -62230 InChIKey JAGVZTPGBCMIPN-LRJDVEEWSA-L Marvin 26.1 7 2026-09-18 -62233 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -62233 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -62233 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 -62234 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 -62234 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 -62234 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-18 -62235 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 -62235 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 -62235 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-18 -62236 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -62236 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -62236 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 -62237 SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2 -2 Marvin 26.1 7 2026-09-18 -62241 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62241 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62241 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 -62242 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62242 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62242 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 -62243 SMILE CCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62243 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62243 InChIKey HOQIPZYVEOMJGX-FPWOLYQWSA-I Marvin 26.1 7 2026-09-18 -62244 SMILE CCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62244 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62244 InChIKey FASAKYLWSRDQOH-PPQZQFPZSA-I Marvin 26.1 7 2026-09-18 -62245 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 -62245 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 -62245 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-18 -62246 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-18 -62246 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-18 -62246 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -62247 SMILE C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6O4P -1 Marvin 26.1 7 2026-09-18 -62247 InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C3H6O4P -1 Marvin 26.1 7 2026-09-18 -62247 InChIKey YMDXZJFXQJVXBF-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -62248 SMILE [O-]C(=O)c1cccc2nc3ccccc3nc12 C13H7N2O2 -1 Marvin 26.1 7 2026-09-18 -62248 InChI InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1 C13H7N2O2 -1 Marvin 26.1 7 2026-09-18 -62248 InChIKey JGCSKOVQDXEQHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62250 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 -62250 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 -62250 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-18 -62259 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 -62259 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 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26.1 7 2026-09-18 -62346 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -62346 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 -62372 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62372 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62372 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 -62375 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62375 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62375 InChIKey XBILTLYIKDPORV-HZUXRPHDSA-J Marvin 26.1 7 2026-09-18 -62377 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62377 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -62377 InChIKey XBILTLYIKDPORV-BFGNOKPYSA-J Marvin 26.1 7 2026-09-18 -62413 SMILE C[C@@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -62413 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -62413 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -62414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -62414 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -62414 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 -62416 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -62416 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -62416 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 -62417 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -62417 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -62417 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 -62418 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62418 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62418 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -62421 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -62421 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -62421 InChIKey JLIDBLDQVAYHNE-IBPUIESWSA-M Marvin 26.1 7 2026-09-18 -62423 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -62423 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -62423 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62432 SMILE C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -62432 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+ C15H19O4 -1 Marvin 26.1 7 2026-09-18 -62432 InChIKey JLIDBLDQVAYHNE-WEYXYWBQSA-M Marvin 26.1 7 2026-09-18 -62436 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 -62436 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-18 -62436 InChIKey HLVPIMVSSMJFPS-VONZRBOSSA-N Marvin 26.1 7 2026-09-18 -62437 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 -62437 InChI 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COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 -62480 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -62480 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 -62481 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 -62481 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 -62481 InChIKey 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Marvin 26.1 7 2026-09-18 -62507 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 -1 Marvin 26.1 7 2026-09-18 -62507 InChI InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/p-1/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1 C26H44NO19 -1 Marvin 26.1 7 2026-09-18 -62507 InChIKey SRHNADOZAAWYLV-VIXGDSECSA-M Marvin 26.1 7 2026-09-18 -62510 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -62510 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -62510 InChIKey DDXCFDOPXBPUJC-CECBSOHTSA-M Marvin 26.1 7 2026-09-18 -62514 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -62514 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -62514 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-18 -62517 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-18 -62517 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-18 -62517 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -62523 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -62523 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -62523 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-18 -62526 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 -62526 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 -62526 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 -62527 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -62527 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-18 -62527 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -62531 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 -62531 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 -62531 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 -62537 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9P -1 Marvin 26.1 7 2026-09-18 -62543 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62543 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62543 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -62548 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62548 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62548 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -62554 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -62554 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -62554 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-18 -62555 SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62555 InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62555 InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -62558 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62558 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62558 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 -62571 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 -62573 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -62573 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -62573 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 -62576 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -62576 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -62576 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-18 -62600 SMILE OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -62600 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -62600 InChIKey RJDBNSZFZDWPFL-CECBSOHTSA-K Marvin 26.1 7 2026-09-18 -62602 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 -62602 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 -62602 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 -62611 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62611 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62611 InChIKey WWEOGFZEFHPUAM-UQCJFRAESA-I Marvin 26.1 7 2026-09-18 -62612 SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -62612 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -62612 InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 -62613 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62613 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62613 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 -62614 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62614 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62614 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 -62615 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62615 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62615 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -62616 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62616 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62616 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 -62617 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62617 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62617 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 -62619 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62619 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -62619 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -62620 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62620 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -62620 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -62621 SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -62621 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -62621 InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -62622 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -62622 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -62622 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62624 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -62624 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -62624 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -62626 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -62626 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -62626 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -62631 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -62631 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -62631 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -62637 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -62637 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 -62637 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -62638 SMILE C[C@@H](CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -62638 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -62638 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -62639 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -62639 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -62639 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 -62641 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 -62641 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 -62641 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -62649 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C57H99N2O32 0 Marvin 26.1 7 2026-09-18 -62727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 -62727 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 -62727 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-18 -62735 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-18 -62735 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -62735 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-18 -62738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 -62738 InChI 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InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -63001 InChIKey MNYDLIUNNOCPHG-TUTZYBGQSA-I Marvin 26.1 7 2026-09-18 -63065 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 -63065 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 -63065 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 -63067 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 -63067 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 -63067 InChIKey DHNSFMNURMJEQV-OIBMWOCGSA-N Marvin 26.1 7 2026-09-18 -63069 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H45O2 -1 Marvin 26.1 7 2026-09-18 -63069 InChI InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 -63069 InChIKey UGJYMKZYSUMAKJ-ZGMBEONKSA-M Marvin 26.1 7 2026-09-18 -63164 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -63164 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-18 -63164 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 -63166 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -63166 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -63166 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-18 -63167 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -63167 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -63167 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 -63168 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -63168 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -63168 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 -63177 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -63177 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -63177 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-18 -63178 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -63178 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -63178 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-18 -63180 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -63180 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -63180 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-18 -63184 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -63184 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -63184 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-18 -63190 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -63190 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63190 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 -63196 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 -63196 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -63196 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-18 -63203 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -63203 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63203 InChIKey WRHGORWNJGOVQY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -63217 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-18 -63224 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -63224 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -63224 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -63241 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 -63241 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -63241 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-18 -63243 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-18 -63243 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -63243 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 -63244 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-18 -63244 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -63244 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 -63245 SMILE Cc1ccc(O)cc1CCC1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -63245 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -63245 InChIKey ZWXONJFCJAGEBA-RRSHCKCTSA-N Marvin 26.1 7 2026-09-18 -63252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -63252 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -63252 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-18 -63255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -63255 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -63255 InChIKey IFFFDKYRRUVOFP-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 -63257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -63257 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -63257 InChIKey XYGQIZWAZKPGNV-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -63260 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -63260 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -63260 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 -63262 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -63262 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -63262 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 -63263 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -63263 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -63263 InChIKey DLGJWSVWTWEWBJ-MUODBDBBSA-L Marvin 26.1 7 2026-09-18 -63265 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63265 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63265 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 -63267 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -63267 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -63267 InChIKey BUJZTFINDCQRGP-MUODBDBBSA-K Marvin 26.1 7 2026-09-18 -63268 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63268 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63268 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 -63269 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -63269 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -63269 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-18 -63270 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -63270 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -63270 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-18 -63274 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -63274 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -63274 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 -63277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -63277 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -63277 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-18 -63278 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-18 -63278 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-18 -63278 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-18 -63280 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -63280 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -63280 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-18 -63282 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -63282 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -63282 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 -63283 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -63283 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -63283 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 -63303 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -63303 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -63303 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-18 -63304 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63304 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63304 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 -63305 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63305 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -63305 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 -63307 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO6 1 Marvin 26.1 7 2026-09-18 -63307 InChI InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 C25H44NO6 1 Marvin 26.1 7 2026-09-18 -63307 InChIKey DZGHWPQKGWXOHD-NHLONWFASA-O Marvin 26.1 7 2026-09-18 -63308 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C36H60NO11 1 Marvin 26.1 7 2026-09-18 -63308 InChI InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C36H60NO11 1 Marvin 26.1 7 2026-09-18 -63308 InChIKey FPIDCOOKEJFXFI-WKUFBULYSA-O Marvin 26.1 7 2026-09-18 -6331 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -6331 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -6331 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -63310 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-18 -63310 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-18 -63310 InChIKey DBTIHDIIXPQOFR-JMHKOBKLSA-O Marvin 26.1 7 2026-09-18 -63311 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C35H58NO11 1 Marvin 26.1 7 2026-09-18 -63311 InChI InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C35H58NO11 1 Marvin 26.1 7 2026-09-18 -63311 InChIKey ORPUAOXOPLNKNG-GEUQSOIWSA-O Marvin 26.1 7 2026-09-18 -63323 SMILE CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -63323 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -63323 InChIKey JGUNZIWGNMQSBM-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 -63324 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -63324 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -63324 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-18 -63325 SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -63325 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -63325 InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -63328 SMILE Oc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 -63389 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -63389 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -63389 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 -63410 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 -63416 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-18 -63416 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-18 -63416 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -63417 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -63417 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -63417 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 -63443 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -63443 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63443 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-18 -63444 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -63444 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63444 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 -63445 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -63445 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63445 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -63446 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 -63446 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -63446 InChIKey KONGRWVLXLWGDV-BYGOPZEFSA-N Marvin 26.1 7 2026-09-18 -63447 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -63447 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63447 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 -63458 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -63458 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -63458 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 -63459 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -63459 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63459 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-18 -63460 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -63460 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63460 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-18 -63461 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 -63461 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63461 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-18 -63462 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63462 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63462 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 -63463 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63463 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63463 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-18 -63464 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63468 InChIKey DICCPNLDOZNSML-CEEMYSEHSA-N Marvin 26.1 7 2026-09-18 -63527 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 -63527 InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 -63527 InChIKey RZCIEJXAILMSQK-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 -63528 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -63528 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -63528 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -63552 SMILE CC(=O)C(=O)c1ccccc1 C9H8O2 0 Marvin 26.1 7 2026-09-18 -63552 InChI InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 C9H8O2 0 Marvin 26.1 7 2026-09-18 -63552 InChIKey BVQVLAIMHVDZEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -63553 SMILE CC(O)C(=O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -63553 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 -63553 InChIKey WLVPRARCUSRDNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -63558 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 -63558 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 -63558 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -63559 SMILE 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InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-18 -63641 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -63641 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -63641 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 -63656 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -63656 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -63656 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -63658 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-18 -63658 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -63658 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -63659 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 -63659 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -63659 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 -63660 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O7 -1 Marvin 26.1 7 2026-09-18 -63660 InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 -63660 InChIKey TUZYXOIXSAXUGO-PZAWKZKUSA-M Marvin 26.1 7 2026-09-18 -63662 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -63662 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -63662 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 -63663 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-18 -63663 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-18 -63663 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-18 -63664 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C 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InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -63668 InChIKey CPTVDNMRGYWJCH-ONCXSQPRSA-N Marvin 26.1 7 2026-09-18 -63670 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO9 0 Marvin 26.1 7 2026-09-18 -63670 InChI InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO9 0 Marvin 26.1 7 2026-09-18 -63670 InChIKey OUSLYTBGQGKTME-TWTZXXGESA-N Marvin 26.1 7 2026-09-18 -63671 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO10 0 Marvin 26.1 7 2026-09-18 -63671 InChI InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO10 0 Marvin 26.1 7 2026-09-18 -63671 InChIKey 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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-18 -63677 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-18 -63677 InChIKey CLQUUOKNEOQBSW-KEGKUKQHSA-O Marvin 26.1 7 2026-09-18 -63680 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -63680 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -63680 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 -63682 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -63682 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -63682 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 -63683 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -63683 InChI 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C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 -63693 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 -63693 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-18 -63694 SMILE C[NH2+]C[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -63694 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -63694 InChIKey YRCWQPVGYLYSOX-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -63696 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -63696 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63696 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -63701 SMILE CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -63701 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63701 InChIKey DYQFFTPJVWEYMH-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 -63702 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-18 -63702 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -63702 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-18 -63703 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -63703 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63703 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -63704 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -63704 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 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2026-09-18 -63709 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-18 -63710 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -63710 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63710 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 -63711 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -63711 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -63711 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 -63712 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63712 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -63712 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 -63714 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -63714 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -63714 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -63715 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 -63715 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 -63715 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -63724 SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c12 C20H19N5O6 -2 Marvin 26.1 7 2026-09-18 -63724 InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H7,21,22,23,24,25,26,27,28,29,30,31)/p-2/t13-/m0/s1 C20H19N5O6 -2 Marvin 26.1 7 2026-09-18 -63724 InChIKey MHOKZADPGPVIBF-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -63727 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -63727 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -63727 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -63740 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -63740 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -63740 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 -63775 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H82O10 0 Marvin 26.1 7 2026-09-18 -63775 InChI InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H82O10 0 Marvin 26.1 7 2026-09-18 -63775 InChIKey FYKCSQSTKDUTFT-KMILUJHCSA-N Marvin 26.1 7 2026-09-18 -63796 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 -63796 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 -63796 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 -63813 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -63813 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -63813 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 -63837 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 -63837 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -63837 InChIKey MNRHZPCIEGLWGK-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 -63838 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -63838 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -63838 InChIKey LFFHZNXDGBQZCO-GXKBHXPCSA-N Marvin 26.1 7 2026-09-18 -63863 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -63863 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -63863 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-18 -63867 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCC C24H47NO3 0 Marvin 26.1 7 2026-09-18 -63867 InChI InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 C24H47NO3 0 Marvin 26.1 7 2026-09-18 -63867 InChIKey NPRJSFWNFTXXQC-QFWQFVLDSA-N Marvin 26.1 7 2026-09-18 -63892 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 -63892 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-18 -63892 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 -63893 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 -63893 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-18 -63893 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 -63902 SMILE CC(C)[C@]12C[C@H]1[C@H](C)[C@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 -63902 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -63902 InChIKey DZVXRFMREAADPP-AXTSPUMRSA-N Marvin 26.1 7 2026-09-18 -63904 SMILE OCCCCCCCCCCCCCC(O)CC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 -63904 InChI InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 -63904 InChIKey ZGYXOTYZKRXDBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -63906 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -63906 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -63906 InChIKey GGCLNOIGPMGLDB-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 -63910 SMILE CC(C)CCCO C6H14O 0 Marvin 26.1 7 2026-09-18 -63910 InChI InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 -63910 InChIKey PCWGTDULNUVNBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -63931 SMILE C[C@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -63931 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -63931 InChIKey LHQIJBMDNUYRAM-DZSWIPIPSA-O Marvin 26.1 7 2026-09-18 -63950 SMILE [O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 -63950 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+ C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 -63950 InChIKey APPAXLRBULXMAH-BUHFOSPRSA-L Marvin 26.1 7 2026-09-18 -63955 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 -63955 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 -63955 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64011 SMILE [O-]C(=O)C\C=C/C(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -64011 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -64011 InChIKey QTHJXLFFFTVYJC-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -64016 SMILE O\C(=C\C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -64016 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 -64016 InChIKey JBEBGTMCZIGUTK-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 -64032 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(O)=NCCO C20H37NO2 0 Marvin 26.1 7 2026-09-18 -64032 InChI InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- C20H37NO2 0 Marvin 26.1 7 2026-09-18 -64032 InChIKey KQXDGUVSAAQARU-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 -64074 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -64074 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -64074 InChIKey IDBZKGQRLBFUFQ-VPHRTNKSSA-L Marvin 26.1 7 2026-09-18 -64075 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -64075 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -64075 InChIKey IDBZKGQRLBFUFQ-MTKBYBFRSA-L Marvin 26.1 7 2026-09-18 -64076 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -64076 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -64076 InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-J Marvin 26.1 7 2026-09-18 -64077 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -64077 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -64077 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-18 -64090 SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-18 -64090 InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -64090 InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64124 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-18 -64124 InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-18 -64124 InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-18 -64180 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-18 -64180 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-18 -64180 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 -64181 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-18 -64181 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-18 -64181 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-18 -64182 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-18 -64182 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-18 -64182 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 -64183 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-18 -64183 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-18 -64183 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 -64221 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -64221 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 -64221 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 -64223 SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -64223 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 -64223 InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64224 SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64224 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64224 InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64225 SMILE C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64225 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64225 InChIKey NQYDFAGFKCSWGI-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 -64226 SMILE C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64226 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -64226 InChIKey NQYDFAGFKCSWGI-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 -64229 SMILE CC1CCC(COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -64229 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64229 InChIKey BBKYOZJVRPOMGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64230 SMILE C[C@@H]1CC[C@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -64230 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64230 InChIKey BBKYOZJVRPOMGL-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 -64232 SMILE C[C@H]1CC[C@@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -64232 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64232 InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -64234 SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 -64234 InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -64234 InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64235 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-18 -64235 InChI InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ C10H18O2 0 Marvin 26.1 7 2026-09-18 -64235 InChIKey PREUOUJFXMCMSJ-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -64236 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-18 -64236 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -64236 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -64238 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-18 -64238 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -64238 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -64239 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-18 -64239 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-18 -64239 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -64240 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -64240 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -64240 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 -64241 SMILE C[C@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -64241 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -64241 InChIKey FNKQXYHWGSIFBK-MRKVFDINSA-O Marvin 26.1 7 2026-09-18 -64253 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O4 0 Marvin 26.1 7 2026-09-18 -64253 InChI InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H58O4 0 Marvin 26.1 7 2026-09-18 -64253 InChIKey ZQXNZNKHQXLVCV-HGJBZHBGSA-N Marvin 26.1 7 2026-09-18 -64254 SMILE Oc1ccc(O)c2cc(ccc12)C([O-])=O C11H7O4 -1 Marvin 26.1 7 2026-09-18 -64254 InChI InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-18 -64254 InChIKey HVZYIHBMRFYBRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64258 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C36H66NO13 1 Marvin 26.1 7 2026-09-18 -64258 InChI InChI=1S/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1 C36H66NO13 1 Marvin 26.1 7 2026-09-18 -64258 InChIKey MWFRKHPRXPSWNT-QNPWSHAKSA-O Marvin 26.1 7 2026-09-18 -64259 SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -64259 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -64259 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -64261 SMILE O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H25N2O 1 Marvin 26.1 7 2026-09-18 -64261 InChI InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 -64261 InChIKey JYIJIIVLEOETIQ-XDQVBPFNSA-O Marvin 26.1 7 2026-09-18 -64262 SMILE OC1[C@@H]2C[C@@H](CN3[C@@H]2CCCC3=O)[C@@H]2CCCC[NH+]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -64262 InChI InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -64262 InChIKey LCORZQTZVFOPGT-IZADBBIGSA-O Marvin 26.1 7 2026-09-18 -64263 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-18 -64263 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-18 -64263 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64266 SMILE CC12C3CC(CC13)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 -64266 InChI InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -64266 InChIKey RRBYUSWBLVXTQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64267 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 -64267 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 -64267 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-18 -64268 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-18 -64268 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-18 -64268 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-18 -64270 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-18 -64270 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-18 -64270 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-18 -64274 SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -64274 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 -64274 InChIKey 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InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C37H68NO12 1 Marvin 26.1 7 2026-09-18 -64279 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-O Marvin 26.1 7 2026-09-18 -64280 SMILE CC(C)=CC\C=C(/C)C=C C10H16 0 Marvin 26.1 7 2026-09-18 -64280 InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ C10H16 0 Marvin 26.1 7 2026-09-18 -64280 InChIKey IHPKGUQCSIINRJ-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 -64282 SMILE C\C(C=C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C C20H32 0 Marvin 26.1 7 2026-09-18 -64282 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -64282 InChIKey VJVMMXUPZGOBSN-ZMYBETPQSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -64335 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 -64335 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -64344 SMILE CC(=O)c1c(O)cc(O)cc1O C8H8O4 0 Marvin 26.1 7 2026-09-18 -64344 InChI InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 C8H8O4 0 Marvin 26.1 7 2026-09-18 -64344 InChIKey XLEYFDVVXLMULC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64351 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -64351 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -64351 InChIKey GUBGYTABKSRVRQ-OKIQBEFVSA-N Marvin 26.1 7 2026-09-18 -64353 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 -64353 InChI InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-6/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 -64353 InChIKey OGVYJNPFVHQJJS-CFRASDGPSA-H Marvin 26.1 7 2026-09-18 -64361 SMILE C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 -64361 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -64361 InChIKey PHWISBHSBNDZDX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -64379 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 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InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 -64489 InChIKey VXUOFDJKYGDUJI-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -64496 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H52NO6P 0 Marvin 26.1 7 2026-09-18 -64496 InChI InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1 C24H52NO6P 0 Marvin 26.1 7 2026-09-18 -64496 InChIKey VLBPIWYTPAXCFJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 -64530 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -64530 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -64530 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -64531 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -64531 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -64531 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 -64552 SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -64552 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -64552 InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64555 SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -64555 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-18 -64555 InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -64557 SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -64557 InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-18 -64557 InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -64558 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -64558 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -64558 InChIKey FFEARJCKVFRZRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 -64572 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8P 0 Marvin 26.1 7 2026-09-18 -64573 SMILE C[NH2+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H14NO8P 0 Marvin 26.1 7 2026-09-18 -64583 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 -64612 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 -64615 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -64642 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -64642 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -64642 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 -64643 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -64643 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -64643 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 -64675 SMILE [O-]C(=O)C(=O)C=CCC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -64675 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -64675 InChIKey QPGAZPBFRAAJBD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64677 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 -64677 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 -64677 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 -64683 SMILE OC[C@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 -64688 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -64688 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -64688 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 -64691 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-18 -64691 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -64691 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 -64716 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -64717 SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-18 -64717 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6+ C6H14O8P -1 Marvin 26.1 7 2026-09-18 -64717 InChIKey LLCSXHMJULHSJN-OLQVQODUSA-M Marvin 26.1 7 2026-09-18 -64718 SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 -64719 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4O 2 Marvin 26.1 7 2026-09-18 -64720 SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -64721 SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 -64722 SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2 1 Marvin 26.1 7 2026-09-18 -64723 SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 -64731 SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 -64738 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 -64739 SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2 1 Marvin 26.1 7 2026-09-18 -64741 SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 -64743 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C12H17O16P2 -2 Marvin 26.1 7 2026-09-18 -64755 SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 -64755 InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 -64755 InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -64757 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO C19H38O4 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 C38H63O6P -2 Marvin 26.1 7 2026-09-18 -64781 InChIKey CVJYKALOCTYTRR-HNNRUBMXSA-L Marvin 26.1 7 2026-09-18 -64782 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -64782 InChI InChI=1S/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12+,13+,14+/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -64782 InChIKey PLQMEXSCSAIXGB-SAXRGWBVSA-M Marvin 26.1 7 2026-09-18 -64783 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 -64783 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11,13-16H,3-7,9H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C31H48N7O19P3S/c1-16-10-20(40)55-18(31(16,4)5)11-21(41)61-9-8-33-19(39)6-7-34-28(44)25(43)30(2,3)13-53-60(50,51)57-59(48,49)52-12-17-24(56-58(45,46)47)23(42)29(54-17)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17-18,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,39)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,18-,23-,24-,25+,29-/m1/s1 C31H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 -64785 InChIKey QVDBPCIECHFDHZ-GBKDGTAPSA-I Marvin 26.1 7 2026-09-18 -64786 SMILE CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64786 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64786 InChIKey UNOCSJVDJYDPTN-FWWHASMVSA-N Marvin 26.1 7 2026-09-18 -64787 SMILE CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64787 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -64787 InChIKey UNOCSJVDJYDPTN-XSSZXYGBSA-N Marvin 26.1 7 2026-09-18 -64789 SMILE OC1CCC(=CC(=O)C([O-])=O)C=C1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -64789 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -64789 InChIKey MPMDLNLJFJLITQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64790 SMILE OC1CCC(CC(=O)C([O-])=O)C=C1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -64790 InChI InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -64790 InChIKey ABMPOYCAXJZJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -64791 SMILE [NH3+]C(CC1CCC(O)C=C1)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 -64791 InChI InChI=1S/C9H15NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1,3,6-8,11H,2,4-5,10H2,(H,12,13) C9H15NO3 0 Marvin 26.1 7 2026-09-18 -64791 InChIKey IDAZNKKJQCQDMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -64792 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 -64792 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 -64792 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 -64793 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-18 -64793 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-18 -64793 InChIKey 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InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -64925 InChIKey MYWAIWDQTCHPTH-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 -64940 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO12P -1 Marvin 26.1 7 2026-09-18 -64941 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO11P -1 Marvin 26.1 7 2026-09-18 -64971 SMILE CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C30H44O2 0 Marvin 26.1 7 2026-09-18 -64971 InChI InChI=1S/C30H44O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19,21,24,26-28H,3,12-18H2,1-2,4-7H3/b9-8+/t21-,24+,26-,27+,28+,29+,30-/m1/s1 C30H44O2 0 Marvin 26.1 7 2026-09-18 -64971 InChIKey BHQJNSKSHBXZQJ-UUIIXSECSA-N Marvin 26.1 7 2026-09-18 -64975 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C C46H80O2 0 Marvin 26.1 7 2026-09-18 -64975 InChI InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h24,36-37,40-41H,10-23,25-34H2,1-9H3/t36-,37-,40+,41+,44-,45-,46+/m1/s1 C46H80O2 0 Marvin 26.1 7 2026-09-18 -64975 InChIKey DCWBURAGFIEWDG-GBMCFCNUSA-N Marvin 26.1 7 2026-09-18 -64976 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)\C=C\[C@H](C)C(C)C C44H74O2 0 Marvin 26.1 7 2026-09-18 -64976 InChI InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1 C44H74O2 0 Marvin 26.1 7 2026-09-18 -64976 InChIKey OJDWINNMESMCGK-NXCSPJMSSA-N Marvin 26.1 7 2026-09-18 -64981 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 -64981 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 -64981 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-18 -64982 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -64997 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 -64998 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -64998 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -64998 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -64999 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -64999 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -64999 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -65002 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 -65002 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 -65002 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 -65003 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -65003 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -65003 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 -65004 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 -65004 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -65004 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 -65010 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -65010 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -65010 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 -65015 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -65015 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -65015 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 -65016 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -65016 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -65016 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 -65028 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -65028 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -65028 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-18 -65030 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -65030 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -65030 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 -65031 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -65031 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -65031 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 -65032 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -65032 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -65032 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-18 -65034 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -65034 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -65034 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 -65036 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-18 -65036 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-18 -65036 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -65037 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-18 -65037 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -65037 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -65040 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -65040 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -65040 InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 -65042 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-18 -65042 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -65042 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 -65045 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -65045 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -65045 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 -65052 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65052 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65052 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 -65055 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C28H51O13P -1 Marvin 26.1 7 2026-09-18 -65059 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65059 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65059 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -65060 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65060 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -65060 InChIKey GIIFECKTWKZXGU-FJXLYLFVSA-I Marvin 26.1 7 2026-09-18 -65063 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -65063 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -65063 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 -65066 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 -65066 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 -65066 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-18 -65067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-18 -65067 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-18 -65067 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-18 -65068 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -65068 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -65068 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 -65069 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -65069 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -65069 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-18 -65070 SMILE [NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O C7H19N3O2 2 Marvin 26.1 7 2026-09-18 -65070 InChI InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1 C7H19N3O2 2 Marvin 26.1 7 2026-09-18 -65070 InChIKey KFJYMJZJSUORBX-LURJTMIESA-P Marvin 26.1 7 2026-09-18 -65071 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -65071 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -65071 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 -65072 SMILE [NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -65072 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -65072 InChIKey ICLFWLHIBPQMFT-ZETCQYMHSA-P Marvin 26.1 7 2026-09-18 -65073 SMILE CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C20H42NO2 1 Marvin 26.1 7 2026-09-18 -65073 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 -65073 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 -65074 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC C46H92NO4 -1 Marvin 26.1 7 2026-09-18 -65074 InChI InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/p-1/t43-,44+,46-/m0/s1 C46H92NO4 -1 Marvin 26.1 7 2026-09-18 -65074 InChIKey XXCJZFVZHPNILU-DTLWHLCPSA-M Marvin 26.1 7 2026-09-18 -65076 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-18 -65076 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-18 -65076 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-18 -65077 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -65077 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -65077 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-18 -65078 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 -65078 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 -65078 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -65079 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 -65079 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 -65079 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 -65080 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -65080 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -65080 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 -65081 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 -65081 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 -65081 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -65082 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -65082 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -65082 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 -65084 SMILE CCCCCCCCCCCCCCCCC(O)C=O C18H36O2 0 Marvin 26.1 7 2026-09-18 -65084 InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h17-18,20H,2-16H2,1H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 -65084 InChIKey UXRGRFSIHMNRDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -65085 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -65085 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -65085 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 -65086 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -65086 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -65086 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-18 -65089 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-18 -65089 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-18 -65089 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-18 -65091 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-18 -65091 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-18 -65091 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-18 -65094 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -65094 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -65094 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-18 -65097 SMILE CCCCCCCCCCCCCCC(O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 -65097 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 -65097 InChIKey JGHSBPIZNUXPLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -65102 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -65107 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C34H68NO4 -1 Marvin 26.1 7 2026-09-18 -65107 InChI InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/p-1/t31-,32+,34-/m0/s1 C34H68NO4 -1 Marvin 26.1 7 2026-09-18 -65107 InChIKey IVBULNXGVIHEKN-MVIDNBQJSA-M Marvin 26.1 7 2026-09-18 -65111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -65115 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -65115 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -65115 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -65117 SMILE C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 -65117 InChI InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2/t8-,10-,11-,12-/m1/s1 C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-18 -65117 InChIKey FOYCPAILIPEVBT-HJQYOEGKSA-L Marvin 26.1 7 2026-09-18 -65211 SMILE CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-18 -65211 InChI InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-18 -65211 InChIKey IJFVSSZAOYLHEE-SSEXGKCCSA-N Marvin 26.1 7 2026-09-18 -65213 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 -65214 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 -65218 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H]1O C10H16O12P -1 Marvin 26.1 7 2026-09-18 -65221 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC C25H46O13P -1 Marvin 26.1 7 2026-09-18 -65221 InChI InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20-,21-,22+,23-,24-,25-/m1/s1 C25H46O13P -1 Marvin 26.1 7 2026-09-18 -65221 InChIKey UPUKKDCTWWVPCJ-OZRWLNDDSA-M Marvin 26.1 7 2026-09-18 -65222 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC C32H60NO8 -1 Marvin 26.1 7 2026-09-18 -65222 InChI InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/p-1/b21-19+/t25-,26+,27+,29+,30-,31+,32+/m0/s1 C32H60NO8 -1 Marvin 26.1 7 2026-09-18 -65222 InChIKey LCEXEEHGNKGJES-KHEBUCLESA-M Marvin 26.1 7 2026-09-18 -65244 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -65244 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -65244 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-18 -65249 SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2O 2 Marvin 26.1 7 2026-09-18 -65250 SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 -65263 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])([*])=O)N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O14P2 -2 Marvin 26.1 7 2026-09-18 -65264 SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -65280 SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 -65285 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -65286 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5S 0 Marvin 26.1 7 2026-09-18 -65295 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3 -1 Marvin 26.1 7 2026-09-18 -65296 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -6530 SMILE CC12CCCC(C)(C)C3C(CCC13)C2=C C15H24 0 Marvin 26.1 7 2026-09-18 -6530 InChI InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -6530 InChIKey PDSNLYSELAIEBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -65314 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1C1=CNC(=O)NC1=O C9H10N2O8P -1 Marvin 26.1 7 2026-09-18 -65315 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C9H10N2O8P -1 Marvin 26.1 7 2026-09-18 -65317 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -65341 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -65341 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 -65341 InChIKey KGIJOOYOSFUGPC-XTDASVJISA-M Marvin 26.1 7 2026-09-18 -65342 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -65342 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ 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InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-18 -66879 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -66881 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 -66881 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 -66881 InChIKey YRIPSPRNAZBQAG-VSQGLHABSA-M Marvin 26.1 7 2026-09-18 -66882 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -66882 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -66882 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -66884 SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -66887 SMILE O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 -66887 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 -66887 InChIKey RFENOVFRMPRRJI-YDCWOTKKSA-L Marvin 26.1 7 2026-09-18 -66888 SMILE O\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 -66888 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3- C9H6O6 -2 Marvin 26.1 7 2026-09-18 -66888 InChIKey WCJYZUFKKTYNLB-ARITWGJRSA-L Marvin 26.1 7 2026-09-18 -66893 SMILE Oc1ccc(cn1)C(=O)CCC([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -66893 InChI InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -66893 InChIKey OMAJIMAYOJBLJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -66896 SMILE CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -66896 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 -66896 InChIKey UDJVKSCOEHSXBZ-LDWIPMOCSA-N Marvin 26.1 7 2026-09-18 -66898 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -66898 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -66898 InChIKey QPRQNCDEPWLQRO-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 -669 SMILE CC(O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -669 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -669 InChIKey WAPNOHKVXSQRPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -66905 SMILE OC[C@H]1O[C@@H](Oc2cc3O\C(=C/c4ccc(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 -66905 InChI InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/b14-4-/t15-,18-,19+,20-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 -66905 InChIKey AMJCTDBATIKENQ-YRDFTBLNSA-N Marvin 26.1 7 2026-09-18 -66907 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=Cc4cc(O)c(O)c(O)c4)C(=O)c3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O12 0 Marvin 26.1 7 2026-09-18 -66907 InChI InChI=1S/C21H20O12/c22-6-14-18(28)19(29)20(30)21(33-14)31-8-4-9(23)15-12(5-8)32-13(17(15)27)3-7-1-10(24)16(26)11(25)2-7/h1-5,14,18-26,28-30H,6H2/t14-,18-,19+,20-,21-/m1/s1 C21H20O12 0 Marvin 26.1 7 2026-09-18 -66907 InChIKey SFXSFWVZPKEDPA-LNCSSOGTSA-N Marvin 26.1 7 2026-09-18 -66909 SMILE 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InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -67026 InChIKey IXAQOQZEOGMIQS-SSQFXEBMSA-M Marvin 26.1 7 2026-09-18 -67027 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C38H77NO3 0 Marvin 26.1 7 2026-09-18 -67027 InChI InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1 C38H77NO3 0 Marvin 26.1 7 2026-09-18 -67027 InChIKey ZWAUSWHRQBSECP-PQQNNWGCSA-N Marvin 26.1 7 2026-09-18 -67029 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C38H76NO4 -1 Marvin 26.1 7 2026-09-18 -67029 InChI 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InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 C36H73NO3 0 Marvin 26.1 7 2026-09-18 -67033 InChIKey KZTJQXAANJHSCE-OIDHKYIRSA-N Marvin 26.1 7 2026-09-18 -67034 SMILE CCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H72NO4 -1 Marvin 26.1 7 2026-09-18 -67034 InChI InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(40)36(41)37-33(32-38)34(39)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,38-40H,3-32H2,1-2H3,(H,37,41)/p-1/t33-,34+,35?/m0/s1 C36H72NO4 -1 Marvin 26.1 7 2026-09-18 -67034 InChIKey TWVUZTCVZAHCIE-GWDKEWMYSA-M Marvin 26.1 7 2026-09-18 -67035 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C36H72NO4 -1 Marvin 26.1 7 2026-09-18 -67035 InChI InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)/p-1/t33-,34+,36-/m0/s1 C36H72NO4 -1 Marvin 26.1 7 2026-09-18 -67035 InChIKey IEZRNEGTKRQRFV-LFBNJJMOSA-M Marvin 26.1 7 2026-09-18 -67042 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC C34H69NO3 0 Marvin 26.1 7 2026-09-18 -67042 InChI InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 C34H69NO3 0 Marvin 26.1 7 2026-09-18 -67042 InChIKey GCGTXOVNNFGTPQ-JHOUSYSJSA-N Marvin 26.1 7 2026-09-18 -67043 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCCCCCCCCCCCC C34H68NO4 -1 Marvin 26.1 7 2026-09-18 -67043 InChI InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/p-1/t31-,32+,33?/m0/s1 C34H68NO4 -1 Marvin 26.1 7 2026-09-18 -67043 InChIKey NQXMVCBJWMTLGK-XIWRNSNHSA-M Marvin 26.1 7 2026-09-18 -67045 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-18 -67045 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-18 -67045 InChIKey UDTSZXVRDXQARY-IOWSJCHKSA-N Marvin 26.1 7 2026-09-18 -67090 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H50N2O6P 0 Marvin 26.1 7 2026-09-18 -67108 SMILE CCCCCCCCCCCCCCC[C@@H](O)C[NH3+] C17H38NO 1 Marvin 26.1 7 2026-09-18 -67108 InChI InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1 C17H38NO 1 Marvin 26.1 7 2026-09-18 -67108 InChIKey UGVBFHUWZNNKIK-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 -67109 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+] C18H40NO 1 Marvin 26.1 7 2026-09-18 -67109 InChI InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/p+1/t17-,18+/m0/s1 C18H40NO 1 Marvin 26.1 7 2026-09-18 -67109 InChIKey YRYJJIXWWQLGGV-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 -67134 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -67134 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -67134 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-18 -67135 SMILE [O-][N+](=O)c1ncc[nH]1 C3H3N3O2 0 Marvin 26.1 7 2026-09-18 -67135 InChI InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) C3H3N3O2 0 Marvin 26.1 7 2026-09-18 -67135 InChIKey YZEUHQHUFTYLPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -67136 SMILE CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -67136 InChI InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -67136 InChIKey WVOLTBSCXRRQFR-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -67138 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -67138 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -67138 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-18 -67139 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 -67139 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 -67139 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 -6714 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -6714 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -6714 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 -67140 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -67143 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 -67143 InChI InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-4/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 -67143 InChIKey RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-18 -67145 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -67145 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -67145 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-18 -67146 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -67146 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -67146 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-18 -67147 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -67147 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -67147 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-18 -67148 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -67148 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -67148 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -67152 SMILE O\C(=C/C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 -67152 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3- C5H5O3 -1 Marvin 26.1 7 2026-09-18 -67152 InChIKey VHTQQDXPNUTMNB-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -67153 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-18 -67153 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 -67153 InChIKey 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InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -67991 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 -68194 SMILE Cc1c2COC(=O)c2c(O)cc1O C9H8O4 0 Marvin 26.1 7 2026-09-18 -68194 InChI InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3 C9H8O4 0 Marvin 26.1 7 2026-09-18 -68194 InChIKey GXYQICKPCCBIIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -68383 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H58O6 0 Marvin 26.1 7 2026-09-18 -68383 InChI InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H58O6 0 Marvin 26.1 7 2026-09-18 -68383 InChIKey VWDLOXMZIGUBKM-AUGXRQBFSA-N Marvin 26.1 7 2026-09-18 -68438 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 -68438 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 -68438 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-18 -68483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -68483 InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -68483 InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-18 -68492 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -68492 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -68492 InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 -68493 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -68493 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -68493 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 -685 SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -68501 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -68501 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -68501 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-18 -68506 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -68506 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -68506 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -68546 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -68560 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -68560 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -68560 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 -68576 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -68576 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -68576 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-18 -68623 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -68623 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -68623 InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-18 -68624 SMILE C\C(C=C)=C\C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 2026-09-18 -68624 InChI InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -68624 InChIKey ZAZVCYBIABTSJR-SZAPHMHZSA-N Marvin 26.1 7 2026-09-18 -68625 SMILE C[C@@H]1CC[C@@H](C=C(C)C)C2=C(C)CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -68625 InChI InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -68625 InChIKey MZZFDMZYIBWOOA-KWCYVHTRSA-N Marvin 26.1 7 2026-09-18 -68636 SMILE CC(=O)C=Cc1ccc(O)cc1 C10H10O2 0 Marvin 26.1 7 2026-09-18 -68636 InChI InChI=1S/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3 C10H10O2 0 Marvin 26.1 7 2026-09-18 -68636 InChIKey OCNIKEFATSKIBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -68645 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -68645 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -68645 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-18 -68649 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3[C@@H](O)C(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -68649 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -68649 InChIKey WBLTVUMJMJIOGQ-YCGCYHNXSA-M Marvin 26.1 7 2026-09-18 -68650 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -68650 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -68650 InChIKey DCFDRCCHOOORSB-DSKWVYQCSA-M Marvin 26.1 7 2026-09-18 -68651 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 -68651 InChI InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-5/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 -68651 InChIKey YKMPJLRXZZMPEK-PTNPFIJJSA-I Marvin 26.1 7 2026-09-18 -68652 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 -68652 InChI InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 -68652 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-18 -68653 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 -68653 InChI InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-8/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102-,103-,104-,105-/m1/s1 C105H165N7O36P2 -8 Marvin 26.1 7 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InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -68670 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-18 -68671 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@@H](O)[C@@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 -68672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-18 -68672 InChI InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-3/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-18 -68672 InChIKey IUPUBECBZWCNJL-DBXODTDNSA-K Marvin 26.1 7 2026-09-18 -68675 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -68675 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -68675 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 -68684 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 -68684 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 -68684 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -68686 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -68686 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -68686 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-18 -68687 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -68687 InChI InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -68687 InChIKey OXGUIUWFXGIWNM-TXICZTDVSA-K Marvin 26.1 7 2026-09-18 -68688 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -68688 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -68688 InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 -6877 SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 -6877 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-18 -6877 InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -68823 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 -68823 InChI InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C6H11O16P4 -5 Marvin 26.1 7 2026-09-18 -68823 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-18 -68828 SMILE CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+] C18H38NO 1 Marvin 26.1 7 2026-09-18 -68828 InChI InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/p+1/t17-/m0/s1 C18H38NO 1 Marvin 26.1 7 2026-09-18 -68828 InChIKey HNOAUFBMSISHIO-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -69021 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-18 -69021 InChI InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 -69021 InChIKey RBGYOLFHIDJTOX-VMXKAMJHSA-N Marvin 26.1 7 2026-09-18 -69022 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-18 -69022 InChI InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1 C26H34O7 0 Marvin 26.1 7 2026-09-18 -69022 InChIKey BNDPVNXDSQOTOY-OKCDOLPESA-N Marvin 26.1 7 2026-09-18 -69023 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O6 0 Marvin 26.1 7 2026-09-18 -69023 InChI InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O6 0 Marvin 26.1 7 2026-09-18 -69023 InChIKey IRPHRMHQEPXQQF-RFMSQVAGSA-N Marvin 26.1 7 2026-09-18 -69024 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H38O6 0 Marvin 26.1 7 2026-09-18 -69024 InChI InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 C26H38O6 0 Marvin 26.1 7 2026-09-18 -69024 InChIKey NNHHTFDBMMPBSL-JFPRQHOTSA-N Marvin 26.1 7 2026-09-18 -69025 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-18 -69025 InChI InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1 C26H34O7 0 Marvin 26.1 7 2026-09-18 -69025 InChIKey IWYHWTWGKBGNTO-GSISZECUSA-N Marvin 26.1 7 2026-09-18 -69026 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O7 0 Marvin 26.1 7 2026-09-18 -69026 InChI InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O7 0 Marvin 26.1 7 2026-09-18 -69026 InChIKey XBLDTXYFLHSWHN-RFMSQVAGSA-N Marvin 26.1 7 2026-09-18 -69042 SMILE CC(C)=CCc1cc2C=CC(=O)Oc2cc1O C14H14O3 0 Marvin 26.1 7 2026-09-18 -69042 InChI InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 C14H14O3 0 Marvin 26.1 7 2026-09-18 -69042 InChIKey FIDUIAPDSKSUGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6907 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -6907 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -6907 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -69080 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC C19H34O2 0 Marvin 26.1 7 2026-09-18 -69080 InChI InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- C19H34O2 0 Marvin 26.1 7 2026-09-18 -69080 InChIKey WTTJVINHCBCLGX-NQLNTKRDSA-N Marvin 26.1 7 2026-09-18 -69081 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)CO C19H38O4 0 Marvin 26.1 7 2026-09-18 -69081 InChI InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 C19H38O4 0 Marvin 26.1 7 2026-09-18 -69081 InChIKey QHZLMUACJMDIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -691622 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-18 -691622 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-18 -691622 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7 SMILE CC1=CC[C@@H]2[C@H](C1)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 -7 InChI InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 -7 InChIKey BQOFWKZOCNGFEC-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 -70315 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-18 -70315 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -70315 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-18 -70399 SMILE CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=N[C@]123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 -70399 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+/t22-,23-/m1/s1 C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 -70399 InChIKey JTJJJLSLKZFEPJ-WSHSOXHMSA-M Marvin 26.1 7 2026-09-18 -70467 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -70467 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -70467 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 -70731 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -70731 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -70731 InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-18 -70757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -70757 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -70757 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 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CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C38H62O2 0 Marvin 26.1 7 2026-09-18 -70760 InChI InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+ C38H62O2 0 Marvin 26.1 7 2026-09-18 -70760 InChIKey FXKDHZXYYBPLHI-TUTABMRPSA-N Marvin 26.1 7 2026-09-18 -70763 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -70763 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 -70763 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-18 -70771 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 -70771 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 -70771 InChIKey LZKPPSAEINBHRP-KORIGIIASA-O Marvin 26.1 7 2026-09-18 -70775 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H46N2O6P 0 Marvin 26.1 7 2026-09-18 -70776 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H48N2O7P 0 Marvin 26.1 7 2026-09-18 -70779 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -70779 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -70779 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-18 -70780 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 -70780 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 -70780 InChIKey QNHNMKVZFMGGJB-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 -70783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70783 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70783 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-18 -70784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70784 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70784 InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-18 -70785 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70785 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -70785 InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-18 -70786 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-18 -70786 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 -70786 InChIKey LRCNPQXZCZKGDI-OFGMELEWSA-N Marvin 26.1 7 2026-09-18 -70787 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -70787 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -70787 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 -70788 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-18 -70788 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-18 -70788 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-18 -70789 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 -70789 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-18 -70789 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-18 -70790 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 -70790 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 -70790 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 -70791 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -70791 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -70791 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-18 -70792 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -70792 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -70792 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-18 -70793 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -70793 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -70793 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -70815 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C24H44NO8 0 Marvin 26.1 7 2026-09-18 -70819 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 -70819 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 -70819 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -70827 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -70827 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -70827 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -70828 SMILE CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 -70828 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-16,19H,3-14,18H2,1-2H3/p+1/t16-/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 -70828 InChIKey RGDAORVPVAQJHT-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -70829 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C17H38NO2 1 Marvin 26.1 7 2026-09-18 -70829 InChI InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/p+1/t16-,17+/m0/s1 C17H38NO2 1 Marvin 26.1 7 2026-09-18 -70829 InChIKey VFYHIOGWELBGIK-DLBZAZTESA-O Marvin 26.1 7 2026-09-18 -70838 SMILE CC(C)CCCCCCCCCCCCCC([O-])=O C17H33O2 -1 Marvin 26.1 7 2026-09-18 -70838 InChI InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C17H33O2 -1 Marvin 26.1 7 2026-09-18 -70838 InChIKey IIUXHTGBZYEGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -70845 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C18H36NO3 0 Marvin 26.1 7 2026-09-18 -70846 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 -70856 SMILE [O-]C(=O)c1ccccc1[*] C7H4O2 -1 Marvin 26.1 7 2026-09-18 -70859 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -70859 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -70859 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-18 -70860 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 -70860 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-18 -70860 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-18 -70861 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 -70861 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-18 -70861 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-18 -70863 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -70863 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 -70863 InChIKey UJRFKENHJISTAF-KHZPPISQSA-N Marvin 26.1 7 2026-09-18 -70864 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -70864 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 -70864 InChIKey FJYZTSTYDFHWJY-NXBLYNSFSA-N Marvin 26.1 7 2026-09-18 -70865 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 -70865 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1 C32H54 0 Marvin 26.1 7 2026-09-18 -70865 InChIKey YIERDWVPDSIPLW-HDQHPOANSA-N Marvin 26.1 7 2026-09-18 -70980 SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -70980 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -70980 InChIKey VIWKEBOLLIEAIL-AGCMQPJKSA-I Marvin 26.1 7 2026-09-18 -70989 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 -70989 InChI InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/p-1/t6-,8-,9-,10-/m1/s1 C11H14N3O6 -1 Marvin 26.1 7 2026-09-18 -70989 InChIKey NIDVTARKFBZMOT-PEBGCTIMSA-M Marvin 26.1 7 2026-09-18 -70990 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -70990 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14?,15-,20-,21-,22+,26-/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -70990 InChIKey OTEACGAEDCIMBS-FOLKQPSDSA-H Marvin 26.1 7 2026-09-18 -70991 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H35NO5P -1 Marvin 26.1 7 2026-09-18 -70991 InChI InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/p-1/b13-11+/t16-,17+/m0/s1 C17H35NO5P -1 Marvin 26.1 7 2026-09-18 -70991 InChIKey KGHLSJONZZZQPJ-KORIGIIASA-M Marvin 26.1 7 2026-09-18 -70995 SMILE CC(C)CCCCCCCCC\C=C\C=O C15H28O 0 Marvin 26.1 7 2026-09-18 -70995 InChI InChI=1S/C15H28O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h10,12,14-15H,3-9,11,13H2,1-2H3/b12-10+ C15H28O 0 Marvin 26.1 7 2026-09-18 -70995 InChIKey XCQVBFWYULNOQE-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-18 -71002 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H66O14 0 Marvin 26.1 7 2026-09-18 -71002 InChI InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3/t19-,20-,21-,22?,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H66O14 0 Marvin 26.1 7 2026-09-18 -71002 InChIKey QYVJGQUFXQMOOE-WAFGNDRNSA-N Marvin 26.1 7 2026-09-18 -71004 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)[C@@H]1COC(=O)C1 C23H36O5 0 Marvin 26.1 7 2026-09-18 -71004 InChI InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1 C23H36O5 0 Marvin 26.1 7 2026-09-18 -71004 InChIKey MWPLZPAHTHIKQB-YNFYBLEISA-N Marvin 26.1 7 2026-09-18 -71007 SMILE CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C16H34NO2 1 Marvin 26.1 7 2026-09-18 -71007 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/p+1/t15-/m0/s1 C16H34NO2 1 Marvin 26.1 7 2026-09-18 -71007 InChIKey RYNAFXPWYRVRJV-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -71008 SMILE CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C14H30NO2 1 Marvin 26.1 7 2026-09-18 -71008 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/p+1/t13-/m0/s1 C14H30NO2 1 Marvin 26.1 7 2026-09-18 -71008 InChIKey GFRQGVULYBEAES-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -71009 SMILE CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C16H36NO2 1 Marvin 26.1 7 2026-09-18 -71009 InChI InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/p+1/t15-,16+/m0/s1 C16H36NO2 1 Marvin 26.1 7 2026-09-18 -71009 InChIKey ZKLREJQHRKUJHD-JKSUJKDBSA-O Marvin 26.1 7 2026-09-18 -71010 SMILE CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C14H32NO2 1 Marvin 26.1 7 2026-09-18 -71010 InChI InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/p+1/t13-,14+/m0/s1 C14H32NO2 1 Marvin 26.1 7 2026-09-18 -71010 InChIKey JDTJDLPFECSKQJ-UONOGXRCSA-O Marvin 26.1 7 2026-09-18 -71030 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H37NO5P -1 Marvin 26.1 7 2026-09-18 -71030 InChI InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/p-1/t16-,17+/m0/s1 C17H37NO5P -1 Marvin 26.1 7 2026-09-18 -71030 InChIKey NWNOHXIGPZLKDY-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -71034 SMILE CC(C)CCCCCCCCCCCC=O C15H30O 0 Marvin 26.1 7 2026-09-18 -71034 InChI InChI=1S/C15H30O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h14-15H,3-13H2,1-2H3 C15H30O 0 Marvin 26.1 7 2026-09-18 -71034 InChIKey KEKMLOYOUUVRDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -71044 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -71044 InChIKey ZFXICKRXPZTFPB-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -71045 SMILE Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 -71045 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ C19H16O4 0 Marvin 26.1 7 2026-09-18 -71045 InChIKey PREBVFJICNPEKM-YDWXAUTNSA-N Marvin 26.1 7 2026-09-18 -71156 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C18H33NO6P -2 Marvin 26.1 7 2026-09-18 -71175 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -71175 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -71175 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -71177 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -71177 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -71177 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-18 -71185 SMILE COC(=O)C(CC#N)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -71185 InChI InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -71185 InChIKey POZIFRPMDFGLIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71188 SMILE O=C1CCC(C1)C#N C6H7NO 0 Marvin 26.1 7 2026-09-18 -71188 InChI InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 -71188 InChIKey RJDDBRGASHENKL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71189 SMILE N#CCNCC#N C4H5N3 0 Marvin 26.1 7 2026-09-18 -71189 InChI InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 C4H5N3 0 Marvin 26.1 7 2026-09-18 -71189 InChIKey BSRDNMMLQYNQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71190 SMILE COC(=O)C(CC([O-])=O)c1ccccc1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 -71190 InChI InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 -71190 InChIKey KFUIOHIUIZFOOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71191 SMILE [O-]C(=O)C1CCC(=O)C1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 -71191 InChI InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1 C6H7O3 -1 Marvin 26.1 7 2026-09-18 -71191 InChIKey RDSNBKRWKBMPOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71192 SMILE [O-]C(=O)CNCC#N C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -71192 InChI InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -71192 InChIKey QGLKBDIZFCYGIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71198 SMILE O\C(=C/C=C/C=O)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 -71198 InChI InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-18 -71198 InChIKey KGLCZTRXNNGESL-WFTYEQLWSA-M Marvin 26.1 7 2026-09-18 -71199 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-18 -71199 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-18 -71199 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71201 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -71201 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -71201 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -71211 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -71211 InChIKey FZWJGTSJBJBNKS-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 -71234 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C18H36NO4 0 Marvin 26.1 7 2026-09-18 -71237 SMILE [O-]C(=O)c1cccs1 C5H3O2S -1 Marvin 26.1 7 2026-09-18 -71237 InChI InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O2S -1 Marvin 26.1 7 2026-09-18 -71237 InChIKey QERYCTSHXKAMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71242 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -71242 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20?,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -71242 InChIKey CHQAJZULNPRMEN-FZEDXVDRSA-I Marvin 26.1 7 2026-09-18 -71259 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 -71259 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 -71259 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -71261 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8S -1 Marvin 26.1 7 2026-09-18 -71265 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -71265 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -71265 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -71266 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -71266 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -71266 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71277 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)C(=S)CCC([O-])=O C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-18 -71277 InChI InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,18-,19-,20?,24-/m1/s1 C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-18 -71277 InChIKey XGUNDVGKYLCWSV-FZEDXVDRSA-H Marvin 26.1 7 2026-09-18 -71286 SMILE [NH3+]CCc1ccc(O)c(c1)[N+]([O-])=O C8H11N2O3 1 Marvin 26.1 7 2026-09-18 -71286 InChI InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2/p+1 C8H11N2O3 1 Marvin 26.1 7 2026-09-18 -71286 InChIKey IUCYCHQMRZWPGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -71287 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -71287 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -71287 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71302 SMILE O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12MoN5O8PS2 0 Marvin 26.1 7 2026-09-18 -71302 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H12MoN5O8PS2 0 Marvin 26.1 7 2026-09-18 -71302 InChIKey VUKICSJFFDCESC-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 -71304 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 -71305 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 -71305 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 -71305 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 -71308 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 -71308 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 -71308 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-18 -71310 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 -71310 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 -71310 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-18 -71315 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 -71315 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 -71315 InChIKey YSOAJKLNVFWXBW-UEVOBBHASA-L Marvin 26.1 7 2026-09-18 -71316 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 -71316 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -71316 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 -71320 SMILE CN1C(Cc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C17H16N2O2 0 Marvin 26.1 7 2026-09-18 -71320 InChI InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20) C17H16N2O2 0 Marvin 26.1 7 2026-09-18 -71320 InChIKey KSQNKZMAMGACTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71321 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 -71321 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 -71321 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 -71332 SMILE [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O C8H5NO5 -2 Marvin 26.1 7 2026-09-18 -71332 InChI InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-18 -71332 InChIKey QBHBHOSRLDPIHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -71335 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -71335 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -71335 InChIKey YZBBUYKPTHDZHF-KNVGNIICSA-N Marvin 26.1 7 2026-09-18 -71339 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -71339 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -71339 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 -71358 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 -71358 InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 -71358 InChIKey BJRIMGIVIIHCDH-UGSCTMCDSA-C Marvin 26.1 7 2026-09-18 -71361 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(O)nc12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -71361 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -71361 InChIKey QFGWDFAYOAGQDH-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -71362 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -71362 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -71362 InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -71363 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -71363 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -71363 InChIKey JYHPIPMSJVTYAP-KVQBGUIXSA-K Marvin 26.1 7 2026-09-18 -71365 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-18 -71365 InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C43H58N4O12 0 Marvin 26.1 7 2026-09-18 -71365 InChIKey JQXXHWHPUNPDRT-WLSIYKJHSA-N Marvin 26.1 7 2026-09-18 -71393 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-18 -71393 InChI InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1 C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-18 -71393 InChIKey FGOYXNBJKMNPDH-SAJUPQAESA-L Marvin 26.1 7 2026-09-18 -71395 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O8P -2 Marvin 26.1 7 2026-09-18 -71395 InChI InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H12N5O8P -2 Marvin 26.1 7 2026-09-18 -71395 InChIKey CGCGQFDYTLYDPF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -71399 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-18 -71399 InChI InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-18 -71399 InChIKey RYVJLJVPSMBXLB-SWFLZAEGSA-J Marvin 26.1 7 2026-09-18 -71402 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 -71402 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 -71402 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -71406 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -71406 InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -71406 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -71407 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71407 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71407 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -71408 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71408 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71408 InChIKey WZMAIEGYXCOYSH-FWBOWLIOSA-I Marvin 26.1 7 2026-09-18 -71410 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71410 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71410 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -71412 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71412 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71412 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 -71427 SMILE CC(C)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71427 InChI InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71427 InChIKey SAZRNJMTRRCRJX-QYIUPXBKSA-I Marvin 26.1 7 2026-09-18 -71430 SMILE CC(C)CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71430 InChI InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71430 InChIKey MAMJAMHAMPVLFR-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -71435 SMILE CC(C)CCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71435 InChI InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t24?,25-,29-,30-,31+,35-/m1/s1 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71435 InChIKey LWXQJJYOZWNPDR-ZJHONPRDSA-I Marvin 26.1 7 2026-09-18 -71445 SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71445 InChI InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71445 InChIKey RNYKJLHCAKTRHT-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 -71446 SMILE CC(C)CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71446 InChI InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,31-,32-,33+,37-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71446 InChIKey UXWUSXRGWGOULX-JKWRZQDASA-I Marvin 26.1 7 2026-09-18 -71451 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71451 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71451 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -71455 SMILE CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71455 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71455 InChIKey KNSVYMFEJLUJST-MJMSVFGZSA-I Marvin 26.1 7 2026-09-18 -71456 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71456 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71456 InChIKey VNJQSRVXTRJVAZ-NGZXMKLGSA-I Marvin 26.1 7 2026-09-18 -71460 SMILE CC(C)CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71460 InChI InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b15-13+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71460 InChIKey BRWSZHQQYCLCAA-LJMZAVAKSA-I Marvin 26.1 7 2026-09-18 -71461 SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71461 InChI InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71461 InChIKey AZUNRVWJJVHLJB-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 -71462 SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71462 InChI InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b17-15+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71462 InChIKey VBRJJZPJXKSQLS-ISKWTRNVSA-I Marvin 26.1 7 2026-09-18 -71464 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-18 -71464 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-18 -71464 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -71465 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCCO C18H35NO2 0 Marvin 26.1 7 2026-09-18 -71465 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7- C18H35NO2 0 Marvin 26.1 7 2026-09-18 -71465 InChIKey WFRLANWAASSSFV-FPLPWBNLSA-N Marvin 26.1 7 2026-09-18 -71466 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCO C20H39NO2 0 Marvin 26.1 7 2026-09-18 -71466 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-18 -71466 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -71467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H35NO2 0 Marvin 26.1 7 2026-09-18 -71467 InChI InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15- C22H35NO2 0 Marvin 26.1 7 2026-09-18 -71467 InChIKey OVKKNJPJQKTXIT-JLNKQSITSA-N Marvin 26.1 7 2026-09-18 -71481 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71481 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71481 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 -71487 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -71487 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -71487 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 -71489 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71489 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71489 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 -71490 SMILE CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52N4O14 -6 Marvin 26.1 7 2026-09-18 -71490 InChI InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1 C44H52N4O14 -6 Marvin 26.1 7 2026-09-18 -71490 InChIKey NNXVOJHDIACVHI-DLNMIVMTSA-H Marvin 26.1 7 2026-09-18 -71491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71491 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -71491 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 -71492 SMILE O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -71492 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -71492 InChIKey PAFLSMZLRSPALU-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -71493 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 -71493 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -71493 InChIKey DOUMFZQKYFQNTF-WUTVXBCWSA-M Marvin 26.1 7 2026-09-18 -71494 SMILE C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -71494 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -71494 InChIKey OJGPEAXUHQRLNC-CEPLBNANSA-N Marvin 26.1 7 2026-09-18 -71498 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O8 0 Marvin 26.1 7 2026-09-18 -71498 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 C15H18O8 0 Marvin 26.1 7 2026-09-18 -71498 InChIKey DSNCQKUYZOSARM-QVLXMGEUSA-N Marvin 26.1 7 2026-09-18 -71500 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -71500 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -71500 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 -71501 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -71501 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -71501 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -71502 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26 -1 Marvin 26.1 7 2026-09-18 -71505 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O C30H24O12 0 Marvin 26.1 7 2026-09-18 -71511 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 -71511 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 -71511 InChIKey RDFLLVCQYHQOBU-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 -71512 SMILE COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O9 0 Marvin 26.1 7 2026-09-18 -71512 InChI InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 C14H18O9 0 Marvin 26.1 7 2026-09-18 -71512 InChIKey YROOZUQRTLHXIO-DIACKHNESA-N Marvin 26.1 7 2026-09-18 -71513 SMILE OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 -71513 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 -71513 InChIKey ULXBEUBSYSSVTP-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 -71516 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C26H28O15 0 Marvin 26.1 7 2026-09-18 -71516 InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 C26H28O15 0 Marvin 26.1 7 2026-09-18 -71516 InChIKey ZPPQIOUITZSYAO-MNOAYJSQSA-N Marvin 26.1 7 2026-09-18 -71517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77NO8P -1 Marvin 26.1 7 2026-09-18 -71517 InChI InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-18 -71517 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-18 -71519 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C36H34O16 0 Marvin 26.1 7 2026-09-18 -71533 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-18 -71533 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -71533 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71536 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -71536 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -71536 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 -71537 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-18 -71537 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 -71537 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-18 -71541 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71541 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71541 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-18 -71542 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71542 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71542 InChIKey SQTAVUCHOVVOFD-OBRBSRNPSA-M Marvin 26.1 7 2026-09-18 -71550 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -71550 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -71550 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-18 -71567 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 -71567 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 -71567 InChIKey WVXOMPRLWLXFAP-DDMWTQRYSA-M Marvin 26.1 7 2026-09-18 -71570 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71570 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 -71570 InChIKey PSXQJZDFWDKBIP-MNVVPKPGSA-M Marvin 26.1 7 2026-09-18 -71573 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -71573 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -71573 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 -71576 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-18 -71576 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-18 -71576 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 -71577 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 -71577 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 -71577 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 -71579 SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O C15H14N3O2 -1 Marvin 26.1 7 2026-09-18 -71579 InChI InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+ C15H14N3O2 -1 Marvin 26.1 7 2026-09-18 -71579 InChIKey CEQFOVLGLXCDCX-WUKNDPDISA-M Marvin 26.1 7 2026-09-18 -71586 SMILE CCCCCCCC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71586 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -71586 InChIKey QADUDNMSWUFMGZ-ROGIYNEGSA-I Marvin 26.1 7 2026-09-18 -71589 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 -71589 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H33O2 -1 Marvin 26.1 7 2026-09-18 -71589 InChIKey HOBAELRKJCKHQD-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -71590 SMILE CCCCCCCC\C=C/C=C/CC([O-])=O C14H23O2 -1 Marvin 26.1 7 2026-09-18 -71590 InChI InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+ C14H23O2 -1 Marvin 26.1 7 2026-09-18 -71590 InChIKey YRUMHTHCEZRHTN-XAZJVICWSA-M Marvin 26.1 7 2026-09-18 -71596 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -71596 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -71596 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -71606 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O24 -2 Marvin 26.1 7 2026-09-18 -71606 InChI InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O24 -2 Marvin 26.1 7 2026-09-18 -71606 InChIKey PJBHNEIXNNZROX-QBMVVDGVSA-L Marvin 26.1 7 2026-09-18 -71608 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -71608 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -71608 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -71609 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -71609 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -71609 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 -71618 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -71618 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -71618 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-18 -71624 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-18 -71624 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-18 -71624 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71670 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -71670 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -71670 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -71673 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -71673 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -71673 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-18 -71674 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -71674 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -71674 InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -71677 SMILE CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 -71677 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2/t4-/m0/s1 C5H7O7P -2 Marvin 26.1 7 2026-09-18 -71677 InChIKey DTZHMTDUIGHESZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -71681 SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -71681 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -71681 InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-18 -71682 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -71682 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -71682 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71685 SMILE O[C@@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 -71685 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 -71685 InChIKey WXSKVKPSMAHCSG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -71688 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 -71688 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -71688 InChIKey KKOXKGNSUHTUBV-HUUCEWRRSA-N Marvin 26.1 7 2026-09-18 -71959 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -71959 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -71959 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -71963 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-18 -71963 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 -71963 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -71964 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -71964 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -71964 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 -71965 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 -71965 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 -71965 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-18 -71980 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO C42H58NO 1 Marvin 26.1 7 2026-09-18 -71980 InChI InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+ C42H58NO 1 Marvin 26.1 7 2026-09-18 -71980 InChIKey WPWFMRDPTDEJJA-FAXVYDRBSA-N Marvin 26.1 7 2026-09-18 -71984 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C21H42NO3 0 Marvin 26.1 7 2026-09-18 -71985 SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C21H42NO4 0 Marvin 26.1 7 2026-09-18 -71986 SMILE CCCCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C21H40NO3 0 Marvin 26.1 7 2026-09-18 -72019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C46H93NO3 0 Marvin 26.1 7 2026-09-18 -72019 InChI InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1 C46H93NO3 0 Marvin 26.1 7 2026-09-18 -72019 InChIKey LTRSBAYPGMPMNS-YWPUXERESA-N Marvin 26.1 7 2026-09-18 -72290 SMILE CC1=NC=C(C[n+]2cccc(CCO)c2C)C(=[NH2+])N1 C14H20N4O 2 Marvin 26.1 7 2026-09-18 -72290 InChI InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1/p+1 C14H20N4O 2 Marvin 26.1 7 2026-09-18 -72290 InChIKey PZWYDZMWPANLMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -72330 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 -72330 InChI InChI=1S/C28H46O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h16-19,22-26,30H,7-15H2,1-6H3/t18-,19+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -72330 InChIKey FMFAICDKESPFNH-NQMBQAPESA-N Marvin 26.1 7 2026-09-18 -72331 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 -72331 InChI 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InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/p-1/b13-11-,18-17-,22-20-,28-26-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 -72834 InChIKey KIQYUSYSJTUGFZ-LSLODQAYSA-M Marvin 26.1 7 2026-09-18 -72835 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O13P -1 Marvin 26.1 7 2026-09-18 -72835 InChI InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/p-1/t33-,36-,37-,38+,39-,40-,41-/m1/s1 C41H78O13P -1 Marvin 26.1 7 2026-09-18 -72835 InChIKey IBUKXRINTKQBRQ-KCKFLZCVSA-M Marvin 26.1 7 2026-09-18 -72836 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C43H82O13P -1 Marvin 26.1 7 2026-09-18 -72836 InChI InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/p-1/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H82O13P -1 Marvin 26.1 7 2026-09-18 -72836 InChIKey NEXFZIYXCPIHEF-BHIZUYRXSA-M Marvin 26.1 7 2026-09-18 -72837 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-18 -72837 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-18 -72837 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-18 -72838 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78O13P -1 Marvin 26.1 7 2026-09-18 -72838 InChI InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H78O13P -1 Marvin 26.1 7 2026-09-18 -72838 InChIKey BSNJSZUDOMPYIR-CUKLWHKZSA-M Marvin 26.1 7 2026-09-18 -72839 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H78O10P -1 Marvin 26.1 7 2026-09-18 -72839 InChI InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 C40H78O10P -1 Marvin 26.1 7 2026-09-18 -72839 InChIKey KBPVYRBBONZJHF-QPPIDDCLSA-M Marvin 26.1 7 2026-09-18 -72840 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-18 -72840 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 -72840 InChIKey ATBOMIWRCZXYSZ-WLGRLVTESA-M Marvin 26.1 7 2026-09-18 -72841 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 -72841 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 -72841 InChIKey PAZGBAOHGQRCBP-HGWHEPCSSA-M Marvin 26.1 7 2026-09-18 -72845 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80O10P -1 Marvin 26.1 7 2026-09-18 -72845 InChI InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/p-1/b20-18-/t39-,40+/m0/s1 C42H80O10P -1 Marvin 26.1 7 2026-09-18 -72845 InChIKey ZEFGRNLJASLRBZ-QIJYXWHJSA-M Marvin 26.1 7 2026-09-18 -72857 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O C37H71O8P -2 Marvin 26.1 7 2026-09-18 -72857 InChI InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/p-2/t35-/m1/s1 C37H71O8P -2 Marvin 26.1 7 2026-09-18 -72857 InChIKey GASPGIDKILJBMM-PGUFJCEWSA-L Marvin 26.1 7 2026-09-18 -72858 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-18 -72858 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-18 -72858 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-18 -72859 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-18 -72859 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-18 -72859 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-18 -72860 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 -72860 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 -72860 InChIKey YQMUIZXKIKXZHD-UMKNCJEQSA-L Marvin 26.1 7 2026-09-18 -72864 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-18 -72864 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 -72864 InChIKey SPYWWYSOADUXOQ-YABMZCMSSA-L Marvin 26.1 7 2026-09-18 -72944 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -72944 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -72944 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-18 -72945 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -72945 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -72945 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 -72946 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H36N2O13 2 Marvin 26.1 7 2026-09-18 -72946 InChI InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1 C18H36N2O13 2 Marvin 26.1 7 2026-09-18 -72946 InChIKey LSQKHXZMWRRDRU-GUKOCFKPSA-P Marvin 26.1 7 2026-09-18 -72947 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -72947 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -72947 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-18 -72948 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -72948 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -72948 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -72949 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -72949 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -72949 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 -72950 SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -72950 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -72950 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -72951 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -72951 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -72951 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 -72956 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC C30H59NO3 0 Marvin 26.1 7 2026-09-18 -72956 InChI InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1 C30H59NO3 0 Marvin 26.1 7 2026-09-18 -72956 InChIKey HXFPPRPLRSPNIB-VARSQMIESA-N Marvin 26.1 7 2026-09-18 -72957 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H63NO3 0 Marvin 26.1 7 2026-09-18 -72957 InChI InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1 C32H63NO3 0 Marvin 26.1 7 2026-09-18 -72957 InChIKey ZKRPGPZHULJLKJ-JHRQRACZSA-N Marvin 26.1 7 2026-09-18 -72959 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C34H67NO3 0 Marvin 26.1 7 2026-09-18 -72959 InChI InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 C34H67NO3 0 Marvin 26.1 7 2026-09-18 -72959 InChIKey YDNKGFDKKRUKPY-TURZORIXSA-N Marvin 26.1 7 2026-09-18 -72960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCCCCCC C30H58NO6P -2 Marvin 26.1 7 2026-09-18 -72960 InChI 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InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 C37H74NO8P 0 Marvin 26.1 7 2026-09-18 -73005 InChIKey SLKDGVPOSSLUAI-PGUFJCEWSA-N Marvin 26.1 7 2026-09-18 -73006 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[NH3+] C39H78NO8P 0 Marvin 26.1 7 2026-09-18 -73006 InChI InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-18 -73006 InChIKey RPJZYOHZALDGKI-DIPNUNPCSA-N Marvin 26.1 7 2026-09-18 -73007 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C39H76NO8P 0 Marvin 26.1 7 2026-09-18 -73007 InChI 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2026-09-18 -73389 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -73389 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -73418 SMILE OC[C@H](O)COC(O)[*] C4H9O4 0 Marvin 26.1 7 2026-09-18 -73432 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCC C36H68NO8 -1 Marvin 26.1 7 2026-09-18 -73432 InChI InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/p-1/b25-23+/t29-,30+,31+,33-,34-,35+,36+/m0/s1 C36H68NO8 -1 Marvin 26.1 7 2026-09-18 -73432 InChIKey IYCYEZLMOLRFAN-XSXRAWBPSA-M Marvin 26.1 7 2026-09-18 -73482 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(C=O)cc3N=C12)C([O-])=O C18H13N3O6S -2 Marvin 26.1 7 2026-09-18 -73482 InChI InChI=1S/C18H15N3O6S/c1-8(23)20-11(18(25)26)7-28-17-15(19)12(24)5-14-16(17)21-10-4-9(6-22)2-3-13(10)27-14/h2-6,11H,7,19H2,1H3,(H,20,23)(H,25,26)/p-2/t11-/m0/s1 C18H13N3O6S -2 Marvin 26.1 7 2026-09-18 -73482 InChIKey CBXHEDPBKOZZSI-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -73483 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(cc3N=C12)C([O-])=O)C([O-])=O C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 -73483 InChI InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/t10-/m0/s1 C18H12N3O7S -3 Marvin 26.1 7 2026-09-18 -73483 InChIKey KUPQDUIOULXTJZ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -73500 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -73500 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -73500 InChIKey VDDFXUMTXCQMFM-NVQRUNIKSA-I Marvin 26.1 7 2026-09-18 -73504 SMILE CCCCCCCC\C=C/CCCCCCCCO C18H36O 0 Marvin 26.1 7 2026-09-18 -73504 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- C18H36O 0 Marvin 26.1 7 2026-09-18 -73504 InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -73532 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 -73532 InChI InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-18 -73532 InChIKey OPLVZTYVQUWKHB-SDBHATRESA-L Marvin 26.1 7 2026-09-18 -73533 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 -73533 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 -73533 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-18 -73534 SMILE CCCCC\C=C/C\C=C/CCCCCCCCO C18H34O 0 Marvin 26.1 7 2026-09-18 -73534 InChI InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h6-7,9-10,19H,2-5,8,11-18H2,1H3/b7-6-,10-9- C18H34O 0 Marvin 26.1 7 2026-09-18 -73534 InChIKey JXNPEDYJTDQORS-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 -73542 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 -73543 SMILE CN1c2nc(C)c(CC[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c12 C18H22N6O9P -1 Marvin 26.1 7 2026-09-18 -73544 SMILE COC(=O)N[C@@H](CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O11P -1 Marvin 26.1 7 2026-09-18 -73550 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n2c1CC[C@H]([NH3+])C([O-])=O C17H20N6O9P -1 Marvin 26.1 7 2026-09-18 -73599 SMILE CSC([C@H]([NH2+][*])C([*])=O)C([O-])=O C5H7NO3S 0 Marvin 26.1 7 2026-09-18 -73603 SMILE CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c12 C18H22N6O10P -1 Marvin 26.1 7 2026-09-18 -73672 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -73672 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -73672 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 -73673 SMILE [O-]C(=O)[C@@H]1CCC(=O)O1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -73673 InChI InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -73673 InChIKey QVADRSWDTZDDGR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -73674 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -73674 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -73674 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -73675 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-18 -73675 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-18 -73675 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 -73678 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -73678 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -73678 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 -73679 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -73679 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -73679 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 -73682 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -73682 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -73682 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 -73709 SMILE CC[C@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -73709 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -73709 InChIKey AFENDNXGAFYKQO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -73779 SMILE [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O C7H12N2O3 0 Marvin 26.1 7 2026-09-18 -73779 InChI InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 C7H12N2O3 0 Marvin 26.1 7 2026-09-18 -73779 InChIKey KZNQNBZMBZJQJO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -73784 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -73784 InChI InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -73784 InChIKey IEFJWDNGDZAYNZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -73786 SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -73786 InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -73786 InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -73802 SMILE [O-][N+](=O)C1=CCCCC1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 -73802 InChI InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2 C6H9NO2 0 Marvin 26.1 7 2026-09-18 -73802 InChIKey DJBRXNRKYAWTBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -73850 SMILE CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO6P 0 Marvin 26.1 7 2026-09-18 -73850 InChI InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1 C24H50NO6P 0 Marvin 26.1 7 2026-09-18 -73850 InChIKey HTZINLFNXLXRBC-CQLBIITFSA-N Marvin 26.1 7 2026-09-18 -73851 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-18 -73851 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-18 -73851 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-18 -73852 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73852 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73852 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 -73856 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73856 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73856 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 -73857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73857 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73857 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 -73858 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -73858 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -73858 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -7386 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -7386 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -7386 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -73862 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73862 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73862 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-18 -73863 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73863 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73863 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 -73870 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73870 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -73870 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 -73871 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73871 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73871 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 -73873 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C30H50NO7P 0 Marvin 26.1 7 2026-09-18 -73873 InChI InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1 C30H50NO7P 0 Marvin 26.1 7 2026-09-18 -73873 InChIKey LSOWKZULVQWMLY-APPDJCNMSA-N Marvin 26.1 7 2026-09-18 -73883 SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -73883 InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -73883 InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 -73927 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C C30H50O5 0 Marvin 26.1 7 2026-09-18 -73927 InChI InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1 C30H50O5 0 Marvin 26.1 7 2026-09-18 -73927 InChIKey FZEXGDDBXLBRTD-AYIMTCTASA-N Marvin 26.1 7 2026-09-18 -73931 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -73931 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -73931 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 -73932 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -73932 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -73932 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 -73933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -73933 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -73933 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 -73934 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -73934 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -73934 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -73935 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -73935 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -73935 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -73936 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -73936 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -73936 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 -73937 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -73937 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -73937 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 -73938 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -73938 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -73938 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 -73939 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -73939 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -73939 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -73943 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -73943 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -73943 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -73953 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -73953 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -73953 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -73954 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -73954 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -73954 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -73955 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -73955 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -73955 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 -73957 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -73957 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -73957 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 -73962 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -73962 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -73962 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -73973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73973 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73973 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 -73976 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73976 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73976 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 -73977 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73977 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73977 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 -73980 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73980 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -73980 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 -73984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73984 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73984 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 -73986 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73986 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -73986 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 -73987 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -73987 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -73987 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 -73988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -73988 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -73988 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 -73990 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 -73990 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-18 -73990 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -73991 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -73991 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -73991 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 -73993 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -73993 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -73993 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-18 -73995 SMILE [NH3+][C@@H](CCc1ncc(C[C@H]([NH2+][*])C([*])=O)[nH]1)C([O-])=O C10H15N4O3 1 Marvin 26.1 7 2026-09-18 -73996 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -73996 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -73996 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 -73997 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 -73997 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 -73997 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-18 -73998 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 -73998 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 -73998 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-18 -73999 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -73999 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -73999 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-18 -74000 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-18 -74000 InChI InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-18 -74000 InChIKey QIBZFHLFHCIUOT-NPBIGWJUSA-N Marvin 26.1 7 2026-09-18 -74001 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO C21H44O3 0 Marvin 26.1 7 2026-09-18 -74001 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 C21H44O3 0 Marvin 26.1 7 2026-09-18 -74001 InChIKey OGBUMNBNEWYMNJ-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -74004 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -74004 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -74004 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-18 -74006 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -74006 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -74006 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-18 -74011 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74011 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74011 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 -74012 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74012 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74012 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 -74020 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H52O8 0 Marvin 26.1 7 2026-09-18 -74020 InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H52O8 0 Marvin 26.1 7 2026-09-18 -74020 InChIKey WXMARHKAXWRNDM-GAMIEDRGSA-N Marvin 26.1 7 2026-09-18 -74023 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C45H72O16 0 Marvin 26.1 7 2026-09-18 -74023 InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H72O16 0 Marvin 26.1 7 2026-09-18 -74023 InChIKey VNONINPVFQTJOC-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-18 -74026 SMILE C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74O17 0 Marvin 26.1 7 2026-09-18 -74026 InChI InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74O17 0 Marvin 26.1 7 2026-09-18 -74026 InChIKey HTURSHLCTQHPMM-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-18 -74034 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74034 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74034 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 -74054 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74054 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74054 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 -74068 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74068 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74068 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 -74069 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74069 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74069 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 -74070 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74070 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74070 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 -74071 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74071 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74071 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 -74083 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74083 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74083 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 -74084 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74084 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74084 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 -74086 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74086 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74086 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -74087 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74087 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74087 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 -74100 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCC\C=C/CCCCCCCC C36H71NO3 0 Marvin 26.1 7 2026-09-18 -74100 InChI InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-/t34-,35+/m0/s1 C36H71NO3 0 Marvin 26.1 7 2026-09-18 -74100 InChIKey MJQIARGPQMNBGT-WWUCIAQXSA-N Marvin 26.1 7 2026-09-18 -74115 SMILE CCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74115 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74115 InChIKey KCYAHSOGWAZYJF-QGGHQSAPSA-I Marvin 26.1 7 2026-09-18 -74116 SMILE CCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74116 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74116 InChIKey OJQMIXCIJFLULT-WRPLWBMRSA-I Marvin 26.1 7 2026-09-18 -74117 SMILE CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74117 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,35-,36-,37+,41-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74117 InChIKey TXHBQUJRFDOFJT-FBLBILBLSA-I Marvin 26.1 7 2026-09-18 -74118 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74118 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,37-,38-,39+,43-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74118 InChIKey RFMGUQJXIXHESC-YPMIVOHTSA-I Marvin 26.1 7 2026-09-18 -74119 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -74119 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -74119 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -74128 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74128 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74128 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 -74130 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-18 -74130 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-18 -74130 InChIKey YUULKFVZRXQHPM-ATHUGRIKSA-N Marvin 26.1 7 2026-09-18 -74132 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC C44H87NO3 0 Marvin 26.1 7 2026-09-18 -74132 InChI InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1 C44H87NO3 0 Marvin 26.1 7 2026-09-18 -74132 InChIKey CTSPXOBSUIWAAB-SNMLQRCYSA-N Marvin 26.1 7 2026-09-18 -74134 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74134 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74134 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 -74141 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74141 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74141 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 -74143 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -74143 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -74143 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-18 -74146 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -74151 SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2S 1 Marvin 26.1 7 2026-09-18 -74153 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -74153 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -74153 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 -74155 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 -74155 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 -74155 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74156 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -74156 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -74156 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74158 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -74158 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -74158 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -74160 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -74161 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -74162 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -74164 SMILE [O-][N+](=O)C1CCCCC1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -74164 InChI InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -74164 InChIKey NJNQUTDUIPVROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -74165 SMILE C\C=C\C=C C5H8 0 Marvin 26.1 7 2026-09-18 -74165 InChI InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ C5H8 0 Marvin 26.1 7 2026-09-18 -74165 InChIKey PMJHHCWVYXUKFD-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -74166 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-18 -74166 InChI InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/p+1/b14-13+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-18 -74166 InChIKey RBEJCQPPFCKTRZ-LHMZYYNSSA-O Marvin 26.1 7 2026-09-18 -74167 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC C41H81NO3 0 Marvin 26.1 7 2026-09-18 -74167 InChI InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1 C41H81NO3 0 Marvin 26.1 7 2026-09-18 -74167 InChIKey OWQPALVMZWREMV-PUYNVXOJSA-N Marvin 26.1 7 2026-09-18 -74168 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 -74168 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 -74168 InChIKey CUOKHACJLGPRHD-BXXZVTAOSA-N Marvin 26.1 7 2026-09-18 -74169 SMILE C[C@H]([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 -74169 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1 C3H8N2O 0 Marvin 26.1 7 2026-09-18 -74169 InChIKey HQMLIDZJXVVKCW-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -74185 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 -74214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -74214 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -74214 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 -74215 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)[*] C23H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -74216 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -74224 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 -74224 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -74224 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74228 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74228 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74228 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 -74229 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74229 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74229 InChIKey UFOLUPGZIVIRNI-NXZKYKDTSA-I Marvin 26.1 7 2026-09-18 -74230 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74230 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74230 InChIKey KBXFXYVDMGJPST-BNZYNTMKSA-I Marvin 26.1 7 2026-09-18 -74233 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74233 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74233 InChIKey XGEVUTCMPBIGMN-BNZYNTMKSA-I Marvin 26.1 7 2026-09-18 -74243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H52O12P -1 Marvin 26.1 7 2026-09-18 -74243 InChI InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-18 -74243 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-18 -74245 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H80O13P -1 Marvin 26.1 7 2026-09-18 -74245 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-18 -74245 InChIKey SUYDNPBYMBTSMM-LLZKZNPQSA-M Marvin 26.1 7 2026-09-18 -74246 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74246 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74246 InChIKey JPTNEMJACWNTHI-PWNBCAMESA-I Marvin 26.1 7 2026-09-18 -74247 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74247 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74247 InChIKey WPHHFWCXOZFJJJ-PWNBCAMESA-I Marvin 26.1 7 2026-09-18 -74249 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74249 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74249 InChIKey GIBNFNNIFHXPAH-QHRZQZEYSA-I Marvin 26.1 7 2026-09-18 -74254 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74254 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74254 InChIKey HJUCRMBCCUXJJG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-18 -74257 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10P 0 Marvin 26.1 7 2026-09-18 -74259 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74259 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74259 InChIKey UOHRTBRFHCUNEG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-18 -74260 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74260 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74260 InChIKey NQJHFQKOXOKOME-QHRZQZEYSA-I Marvin 26.1 7 2026-09-18 -74261 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74261 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74261 InChIKey KBBHZGUAXMCNED-WHAHIZGXSA-I Marvin 26.1 7 2026-09-18 -74262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74262 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4,7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74262 InChIKey JDXCYLYZGNBUBN-WHAHIZGXSA-I Marvin 26.1 7 2026-09-18 -74263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74263 InChI InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74263 InChIKey ZEEUUVSXEIWXBC-YGXFSRDHSA-I Marvin 26.1 7 2026-09-18 -74264 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74264 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74264 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 -74265 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74265 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74265 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 -74269 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -74272 SMILE CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74272 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74272 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-18 -74275 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n12 C19H25N6O9P 0 Marvin 26.1 7 2026-09-18 -74276 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74276 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74276 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-18 -74278 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74278 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74278 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-18 -74279 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74279 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74279 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 -74280 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74280 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74280 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-18 -74281 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74281 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74281 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-18 -74282 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74282 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74282 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 -74283 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74283 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74283 InChIKey IZDHERUQVKFIRY-OIWJCRNUSA-I Marvin 26.1 7 2026-09-18 -74285 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74285 InChI InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74285 InChIKey XZJYJSSUQOWWAC-OIWJCRNUSA-I Marvin 26.1 7 2026-09-18 -74286 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74286 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74286 InChIKey ZXWSUHYGFMIIBP-TUGBWWEVSA-I Marvin 26.1 7 2026-09-18 -74287 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74287 InChI InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74287 InChIKey VSWHXAABAUMXIZ-TUGBWWEVSA-I Marvin 26.1 7 2026-09-18 -74288 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74288 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74288 InChIKey SJGYKRZVARNDFR-CCCQGKLYSA-I Marvin 26.1 7 2026-09-18 -74289 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74289 InChI InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74289 InChIKey AZSLDHILIKNKKU-CCCQGKLYSA-I Marvin 26.1 7 2026-09-18 -74290 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74290 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74290 InChIKey KAXXEGHBFGJKMS-HCKQOBBTSA-I Marvin 26.1 7 2026-09-18 -74291 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74291 InChI InChI=1S/C55H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4-7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74291 InChIKey RUPACIGRXCXRPD-HCKQOBBTSA-I Marvin 26.1 7 2026-09-18 -74292 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74292 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74292 InChIKey JMBIRQSFRFXQDX-GEMDTXPYSA-I Marvin 26.1 7 2026-09-18 -74293 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74293 InChI InChI=1S/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74293 InChIKey FLEXVBLUUFFABO-GEMDTXPYSA-I Marvin 26.1 7 2026-09-18 -74294 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74294 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74294 InChIKey AHHDQEJMPXMIQP-WMVBGHTASA-I Marvin 26.1 7 2026-09-18 -74296 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74296 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74296 InChIKey HEJOXXLSCAQQGQ-CNUSVTAZSA-I Marvin 26.1 7 2026-09-18 -74297 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74297 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74297 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-18 -74298 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74298 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74298 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 -74299 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -74299 InChI InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20H34O 0 Marvin 26.1 7 2026-09-18 -74299 InChIKey IQDXAJNQKSIPGB-HQSZAHFGSA-N Marvin 26.1 7 2026-09-18 -74304 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74304 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74304 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -74305 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74305 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74305 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 -74306 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74306 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74306 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 -74307 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74307 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74307 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 -74308 SMILE CCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74308 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74308 InChIKey QVENOJALUCULON-VYZXCZBTSA-I Marvin 26.1 7 2026-09-18 -74309 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74309 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74309 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -74310 SMILE CCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74310 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74310 InChIKey XMPFXBHKBOCKOI-IKTIRWBQSA-I Marvin 26.1 7 2026-09-18 -74311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74311 InChI InChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74311 InChIKey ZGSDUFJFPPNTJJ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-18 -74312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74312 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74312 InChIKey VBQUMILRYSEOOQ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-18 -74313 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74313 InChI InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74313 InChIKey BFUZZODUNWZTTG-OOTIUQQPSA-I Marvin 26.1 7 2026-09-18 -74315 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74315 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74315 InChIKey CPVCHMGNFDZZTI-OOTIUQQPSA-I Marvin 26.1 7 2026-09-18 -74316 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74316 InChI InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74316 InChIKey AZGXVSZAGKTMIU-RRVBCPTNSA-I Marvin 26.1 7 2026-09-18 -74317 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74317 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74317 InChIKey WFUHXHKCMNTWFI-RRVBCPTNSA-I Marvin 26.1 7 2026-09-18 -74318 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74318 InChI InChI=1S/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74318 InChIKey DSDSWZHOYIWIQK-MPCBISQCSA-I Marvin 26.1 7 2026-09-18 -74319 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74319 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74319 InChIKey FXRHOTNQXWRAIF-MPCBISQCSA-I Marvin 26.1 7 2026-09-18 -74320 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74320 InChI InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74320 InChIKey CQOJMVGIWJUDPZ-JSNRCNKJSA-I Marvin 26.1 7 2026-09-18 -74322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C C16H26 0 Marvin 26.1 7 2026-09-18 -74322 InChI InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ C16H26 0 Marvin 26.1 7 2026-09-18 -74322 InChIKey CWLVBFJCJXHUCF-RNPYNJAESA-N Marvin 26.1 7 2026-09-18 -74328 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74328 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74328 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 -74329 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74329 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74329 InChIKey UERYNYFAFQPKQI-TYDLXKLOSA-I Marvin 26.1 7 2026-09-18 -74334 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74334 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74334 InChIKey MUBUSEARPWRSQN-BUSXXEPMSA-I Marvin 26.1 7 2026-09-18 -74335 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H45O13P -1 Marvin 26.1 7 2026-09-18 -74337 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -74337 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -74337 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -74338 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -74338 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -74338 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -74339 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74339 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74339 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-18 -74340 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C25H52NO7P 0 Marvin 26.1 7 2026-09-18 -74340 InChI InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 C25H52NO7P 0 Marvin 26.1 7 2026-09-18 -74340 InChIKey SRRQPVVYXBTRQK-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 -74344 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -74344 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -74344 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 -74354 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-18 -74354 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-18 -74354 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-18 -74359 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -74359 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -74359 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -74361 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -74361 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -74361 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-18 -74362 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -74362 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -74362 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-18 -74363 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -74363 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -74363 InChIKey XAEWTDMGFGHWFK-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 -74387 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 -74387 InChI InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 -74387 InChIKey HJCMDXDYPOUFDY-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -74388 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -74388 InChI InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -74388 InChIKey XZWXFWBHYRFLEF-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 -74389 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -74389 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -74389 InChIKey RDIKFPRVLJLMER-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -74390 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C7H13N2O4 -1 Marvin 26.1 7 2026-09-18 -74390 InChI InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/p-1/t3-,4+,5-/m0/s1 C7H13N2O4 -1 Marvin 26.1 7 2026-09-18 -74390 InChIKey BUQICHWNXBIBOG-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 -74391 SMILE [NH3+]CC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 -74391 InChI InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/p-2/t3-/m0/s1 C6H9N3O4 -2 Marvin 26.1 7 2026-09-18 -74391 InChIKey FUESBOMYALLFNI-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -74392 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 -74392 InChI InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t4-/m0/s1 C7H11N3O4 -2 Marvin 26.1 7 2026-09-18 -74392 InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -74393 SMILE CSCC[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 -74393 InChI InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C7H13N2O3S -1 Marvin 26.1 7 2026-09-18 -74393 InChIKey PFMUCCYYAAFKTH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -74394 SMILE CSCC[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 -74394 InChI InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 -74394 InChIKey JHKXZYLNVJRAAJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -74408 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-18 -74408 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-18 -74408 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74411 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -74414 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -74414 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -74414 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74415 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H19N5O6P -1 Marvin 26.1 7 2026-09-18 -74416 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H18N5O6PS -2 Marvin 26.1 7 2026-09-18 -74417 SMILE CSc1nc2n(cnc2c(NCC=C(C)C)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C16H22N5O6PS 0 Marvin 26.1 7 2026-09-18 -74418 SMILE C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10P -2 Marvin 26.1 7 2026-09-18 -74419 SMILE C[C@@H](O)[C@H](NC(=O)Nc1[nH+]c([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10PS -2 Marvin 26.1 7 2026-09-18 -74420 SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c2n1 C16H19N6O10PS -2 Marvin 26.1 7 2026-09-18 -74422 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O)c2cc3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-18 -74422 InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 -74422 InChIKey YVCVYCSAAZQOJI-JHQYFNNDSA-N Marvin 26.1 7 2026-09-18 -74424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74424 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74424 InChIKey BEEQBBPNTYBGDP-BUSXXEPMSA-I Marvin 26.1 7 2026-09-18 -74426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74426 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74426 InChIKey GPKHWNMCLWDFOL-VCMLSESPSA-I Marvin 26.1 7 2026-09-18 -74427 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74427 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74427 InChIKey HPMVBGKWFWCZAY-LEAJHPDKSA-I Marvin 26.1 7 2026-09-18 -74434 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H19N5O8P -1 Marvin 26.1 7 2026-09-18 -74434 InChI InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p-1/t6-,8-,9-,12-/m1/s1 C13H19N5O8P -1 Marvin 26.1 7 2026-09-18 -74434 InChIKey ZKNRLOCMOKOKHW-WOUKDFQISA-M Marvin 26.1 7 2026-09-18 -74443 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1CCC(=O)NC1=O C9H12N2O8P -1 Marvin 26.1 7 2026-09-18 -74445 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 -74447 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 -74449 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6P -1 Marvin 26.1 7 2026-09-18 -74450 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H81NO3 0 Marvin 26.1 7 2026-09-18 -74450 InChI InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1 C42H81NO3 0 Marvin 26.1 7 2026-09-18 -74450 InChIKey VJSBNBBOSZJDKB-KPEYJIHVSA-N Marvin 26.1 7 2026-09-18 -74454 SMILE 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SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O7P 0 Marvin 26.1 7 2026-09-18 -74481 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C11H13N5O7P -1 Marvin 26.1 7 2026-09-18 -74483 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N=C1N C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 -74486 SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 -74491 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=[NH2+] C11H14N5O6P 0 Marvin 26.1 7 2026-09-18 -74493 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C12H15N5O6P -1 Marvin 26.1 7 2026-09-18 -74495 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(N)=NC1=O C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 -74497 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H14N5O6P 0 Marvin 26.1 7 2026-09-18 -74502 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 -74506 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H13N3O7P -1 Marvin 26.1 7 2026-09-18 -74508 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O10P -1 Marvin 26.1 7 2026-09-18 -74511 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O10P -1 Marvin 26.1 7 2026-09-18 -74513 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C12H15N5O7P -1 Marvin 26.1 7 2026-09-18 -74535 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCC\C=C/CCCCCCCC C47H92N2O6P -1 Marvin 26.1 7 2026-09-18 -74535 InChI InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b21-20-,40-38+/t45-,46+/m0/s1 C47H92N2O6P -1 Marvin 26.1 7 2026-09-18 -74535 InChIKey WKZHECFHXLTOLJ-QYKFWSDSSA-M Marvin 26.1 7 2026-09-18 -74543 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6P -1 Marvin 26.1 7 2026-09-18 -74544 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 -74544 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 -74544 InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 -74546 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 -74546 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -74546 InChIKey MHUWZNTUIIFHAS-DSSVUWSHSA-L Marvin 26.1 7 2026-09-18 -74547 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 -74547 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-/t20-/m1/s1 C21H37O7P -2 Marvin 26.1 7 2026-09-18 -74547 InChIKey ZQTAMPRZFOOEEP-KKFOGOCZSA-L Marvin 26.1 7 2026-09-18 -74548 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H69O8P -2 Marvin 26.1 7 2026-09-18 -74548 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 -74548 InChIKey FIJDZRJJPLMKEQ-VCAYUJMESA-L Marvin 26.1 7 2026-09-18 -74549 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 -74549 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b4-3-,7-6-,10-9-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-18 -74549 InChIKey DVNZKWQUAXJYGB-LVTNFWOSSA-L Marvin 26.1 7 2026-09-18 -74550 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-18 -74550 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 -74550 InChIKey LXKCDRKFJMBKAN-DEXHSTLTSA-L Marvin 26.1 7 2026-09-18 -74551 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C37H69O8P -2 Marvin 26.1 7 2026-09-18 -74551 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-18 -74551 InChIKey ZSXHMDPHNCOWSV-QEJMHMKOSA-L Marvin 26.1 7 2026-09-18 -74552 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H73O8P -2 Marvin 26.1 7 2026-09-18 -74552 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 -74552 InChIKey XIERONXOJKEALF-PXYGFXEISA-L Marvin 26.1 7 2026-09-18 -74554 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C20H39O7P -2 Marvin 26.1 7 2026-09-18 -74554 InChI InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/p-2/t19-/m1/s1 C20H39O7P -2 Marvin 26.1 7 2026-09-18 -74554 InChIKey AXKVUJMUBAXXKG-LJQANCHMSA-L Marvin 26.1 7 2026-09-18 -74556 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H71O8P -2 Marvin 26.1 7 2026-09-18 -74556 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-18 -74556 InChIKey NSSGSPXMZNTFGQ-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 -74558 SMILE CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C38H71O8P -2 Marvin 26.1 7 2026-09-18 -74558 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-18 -74558 InChIKey PWVGZLUPKLWHNU-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 -74560 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-18 -74560 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 -74560 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-18 -74563 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H69O8P -2 Marvin 26.1 7 2026-09-18 -74563 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 -74563 InChIKey MVSJLGUSXDKOAR-PKJIHPHSSA-L Marvin 26.1 7 2026-09-18 -74565 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 -74565 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 -74565 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 -74578 SMILE CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C36H67O8P -2 Marvin 26.1 7 2026-09-18 -74578 InChI InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/p-2/b18-17-/t34-/m1/s1 C36H67O8P -2 Marvin 26.1 7 2026-09-18 -74578 InChIKey CTDPEXWSWAIKJE-RZCWWDNZSA-L Marvin 26.1 7 2026-09-18 -74579 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C35H65O8P -2 Marvin 26.1 7 2026-09-18 -74579 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 -74579 InChIKey SOEWBJRWWSGRKM-NTEJXHNLSA-L Marvin 26.1 7 2026-09-18 -74581 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 -74581 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-18 -74581 InChIKey KWFUSJZUJLGPTO-ZJVPVJIZSA-L Marvin 26.1 7 2026-09-18 -74582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-18 -74582 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-,25-23-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 -74582 InChIKey PMILXINPEBVJKS-FCFBPKLPSA-L Marvin 26.1 7 2026-09-18 -74583 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H45O7P -2 Marvin 26.1 7 2026-09-18 -74583 InChI InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/p-2/t22-/m1/s1 C23H45O7P -2 Marvin 26.1 7 2026-09-18 -74583 InChIKey NWCZIQDBEQKZSD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 -74584 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C41H77O8P -2 Marvin 26.1 7 2026-09-18 -74584 InChI InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1 C41H77O8P -2 Marvin 26.1 7 2026-09-18 -74584 InChIKey CHEVROLFHYXCIJ-PIIKPTFNSA-L Marvin 26.1 7 2026-09-18 -74586 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 -74586 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 -74586 InChIKey IZDWXHIHOWRUTO-NTEJXHNLSA-L Marvin 26.1 7 2026-09-18 -74596 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13P -1 Marvin 26.1 7 2026-09-18 -74604 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -74604 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -74604 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -74617 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-18 -74617 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-18 -74617 InChIKey JZWNYZVVZXZRRH-YFKVPUFHSA-M Marvin 26.1 7 2026-09-18 -74631 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 -74631 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 -74631 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -7466 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 -7466 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -7466 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 -74663 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74663 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -74663 InChIKey QKZQPYCWWGFPSM-NXZKYKDTSA-I Marvin 26.1 7 2026-09-18 -74667 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C42H82NO8P 0 Marvin 26.1 7 2026-09-18 -74667 InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 C42H82NO8P 0 Marvin 26.1 7 2026-09-18 -74667 InChIKey RRVPPYNAZJRZFR-VYOBOKEXSA-N Marvin 26.1 7 2026-09-18 -74669 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -74669 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -74669 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-18 -74670 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H82NO8P 0 Marvin 26.1 7 2026-09-18 -74670 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-18 -74670 InChIKey GDWULUGDXGHJIJ-VJHNMZKJSA-N Marvin 26.1 7 2026-09-18 -74671 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H82NO8P 0 Marvin 26.1 7 2026-09-18 -74671 InChI InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,31,33,44H,6-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1 C46H82NO8P 0 Marvin 26.1 7 2026-09-18 -74671 InChIKey ZAYXPDDGEIJGGW-VSDNDEBUSA-N Marvin 26.1 7 2026-09-18 -74691 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74691 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74691 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-18 -74692 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74692 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74692 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-18 -74693 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74693 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -74693 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-18 -74694 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 -74694 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-18 -74694 InChIKey GLGQZYWTNAOWHT-JTHGQSKGSA-L Marvin 26.1 7 2026-09-18 -74697 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 -74697 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 -74697 InChIKey ABDVMXLJKAKVKI-YFFVWHPVSA-L Marvin 26.1 7 2026-09-18 -74851 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C12H14N2O10P -1 Marvin 26.1 7 2026-09-18 -74853 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -74853 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -74853 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-18 -74882 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O10P -2 Marvin 26.1 7 2026-09-18 -74890 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8P -1 Marvin 26.1 7 2026-09-18 -74892 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -74892 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -74892 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-18 -74894 SMILE CN1C(=[NH2+])C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H14N3O7P 0 Marvin 26.1 7 2026-09-18 -74896 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 -74897 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H75NO10P -1 Marvin 26.1 7 2026-09-18 -74897 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,40-41H,3-10,12,14-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-18 -74897 InChIKey PVENTVZLUAWWEI-OXBTWZGPSA-M Marvin 26.1 7 2026-09-18 -74898 SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C6H10O6P -1 Marvin 26.1 7 2026-09-18 -74900 SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N3O8P -1 Marvin 26.1 7 2026-09-18 -74901 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -74901 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -74901 InChIKey JSCZUPSIMWRJHP-KQQJSZDRSA-M Marvin 26.1 7 2026-09-18 -74902 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C42H79NO10P -1 Marvin 26.1 7 2026-09-18 -74902 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-18 -74902 InChIKey VYDABBXFPODZIE-IAJQVIMPSA-M Marvin 26.1 7 2026-09-18 -74904 SMILE CC(C)CCC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 -74904 InChI InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 -74904 InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74905 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -74905 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -74905 InChIKey WTBFLCSPLLEDEM-JIDRGYQWSA-M Marvin 26.1 7 2026-09-18 -74909 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -74909 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -74909 InChIKey ILJAXXNZNFOOQA-DAQGAKHBSA-M Marvin 26.1 7 2026-09-18 -74917 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 -74920 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 -74922 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 -74926 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-18 -74926 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-18 -74926 InChIKey ZRWPUFFVAOMMNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -74928 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H69O8P -2 Marvin 26.1 7 2026-09-18 -74928 InChI InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1 C41H69O8P -2 Marvin 26.1 7 2026-09-18 -74928 InChIKey LDECSGZEUCWTGS-XSMDNWERSA-L Marvin 26.1 7 2026-09-18 -74931 SMILE Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H13O7 -1 Marvin 26.1 7 2026-09-18 -74931 InChI InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C20H13O7 -1 Marvin 26.1 7 2026-09-18 -74931 InChIKey BJSNGVYBQJIGRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -74937 SMILE CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C41H77O8P -2 Marvin 26.1 7 2026-09-18 -74937 InChI InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1 C41H77O8P -2 Marvin 26.1 7 2026-09-18 -74937 InChIKey BQDYVNRXQDSZSP-PIIKPTFNSA-L Marvin 26.1 7 2026-09-18 -74938 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 -74938 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 -74938 InChIKey XBFQFMCUPHZKTI-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 -74941 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C41H69O8P -2 Marvin 26.1 7 2026-09-18 -74941 InChI InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1 C41H69O8P -2 Marvin 26.1 7 2026-09-18 -74941 InChIKey WPZWVFHOVBEOOI-RQOUDQJUSA-L Marvin 26.1 7 2026-09-18 -74946 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -74946 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -74946 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 -74958 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -74958 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -74958 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -74960 SMILE COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -74960 InChI InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -74960 InChIKey FTODBIPDTXRIGS-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -74963 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H80NO8P 0 Marvin 26.1 7 2026-09-18 -74963 InChI 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InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-18 -75020 InChIKey XIVOBOJQPNEUSC-UXHICEINSA-M Marvin 26.1 7 2026-09-18 -75023 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2 -2 Marvin 26.1 7 2026-09-18 -75026 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H84NO8P 0 Marvin 26.1 7 2026-09-18 -75026 InChI InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 C42H84NO8P 0 Marvin 26.1 7 2026-09-18 -75026 InChIKey BYSIMVBIJVBVPA-RRHRGVEJSA-N Marvin 26.1 7 2026-09-18 -75028 SMILE 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InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -75031 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-18 -75032 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-18 -75032 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-18 -75032 InChIKey DKLQKRSJZISZKW-KNFJROLASA-M Marvin 26.1 7 2026-09-18 -75034 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H86NO8P 0 Marvin 26.1 7 2026-09-18 -75034 InChI InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1 C44H86NO8P 0 Marvin 26.1 7 2026-09-18 -75034 InChIKey ATHVAWFAEPLPPQ-VRDBWYNSSA-N Marvin 26.1 7 2026-09-18 -75036 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -75036 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -75036 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 -75038 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C41H80NO8P 0 Marvin 26.1 7 2026-09-18 -75038 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-18 -75038 InChIKey JQKOHRZNEOQNJE-DJEJVYNPSA-N Marvin 26.1 7 2026-09-18 -75051 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-18 -75051 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-18 -75051 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -75052 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -75052 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -75052 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 -75057 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -75057 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -75057 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-18 -75062 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -75062 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -75062 InChIKey RFVFQQWKPSOBED-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 -75063 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8P 0 Marvin 26.1 7 2026-09-18 -75065 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C27H42NO10P -1 Marvin 26.1 7 2026-09-18 -75066 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H42NO10P -1 Marvin 26.1 7 2026-09-18 -75067 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C26H43NO8P 0 Marvin 26.1 7 2026-09-18 -75069 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H43NO8P 0 Marvin 26.1 7 2026-09-18 -75076 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C33H61O8P -2 Marvin 26.1 7 2026-09-18 -75076 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/p-2/b16-15-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-18 -75076 InChIKey JKNXYEIOFCBSHD-AHVPQQLLSA-L Marvin 26.1 7 2026-09-18 -75104 SMILE CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C40H75O8P -2 Marvin 26.1 7 2026-09-18 -75104 InChI InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/p-2/b20-18-/t38-/m1/s1 C40H75O8P -2 Marvin 26.1 7 2026-09-18 -75104 InChIKey UNOREBDSQVPLRN-CFFKTVTHSA-L Marvin 26.1 7 2026-09-18 -75105 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75105 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75105 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-18 -75116 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C28H49O13P -1 Marvin 26.1 7 2026-09-18 -75121 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75121 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75121 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 -75122 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 -75122 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b16-14-,19-17-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -75122 InChIKey WXGVPSHYGAKQHX-YFPMXLMLSA-L Marvin 26.1 7 2026-09-18 -75123 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75123 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -75123 InChIKey BHTGEVYSRPHECT-AMGQQMSVSA-I Marvin 26.1 7 2026-09-18 -75124 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H71O8P -2 Marvin 26.1 7 2026-09-18 -75124 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,26-24-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -75124 InChIKey ZMGRHCLBKXXQTN-KTIVZMCLSA-L Marvin 26.1 7 2026-09-18 -75137 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2 -2 Marvin 26.1 7 2026-09-18 -75139 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H50O16P2 -2 Marvin 26.1 7 2026-09-18 -75140 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H49O17P2 -2 Marvin 26.1 7 2026-09-18 -75158 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 -75158 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 -75158 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 -75160 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC C37H70O13P -1 Marvin 26.1 7 2026-09-18 -75160 InChI InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/p-1/t29-,32-,33-,34+,35-,36-,37-/m1/s1 C37H70O13P -1 Marvin 26.1 7 2026-09-18 -75160 InChIKey OOIYGIBLKJXABS-AVVBPMCPSA-M Marvin 26.1 7 2026-09-18 -75161 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-18 -75161 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/p-1/b17-16-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-18 -75161 InChIKey GKSUEOBCMJKHAW-XONOHRBRSA-M Marvin 26.1 7 2026-09-18 -75163 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-18 -75163 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-18 -75163 InChIKey DSNRWDQKZIEDDB-SQYFZQSCSA-M Marvin 26.1 7 2026-09-18 -75173 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C25H45O10P -1 Marvin 26.1 7 2026-09-18 -7518 SMILE C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 -7518 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -7518 InChIKey ZDKZHVNKFOXMND-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 -75201 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C23H40O16P2 -2 Marvin 26.1 7 2026-09-18 -75203 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C24H39O17P2 -2 Marvin 26.1 7 2026-09-18 -75204 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -75204 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -75204 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -75205 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H47O17P2 -2 Marvin 26.1 7 2026-09-18 -75207 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C27H48O16P2 -2 Marvin 26.1 7 2026-09-18 -75208 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H52O16P2 -2 Marvin 26.1 7 2026-09-18 -75209 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H48O16P2 -2 Marvin 26.1 7 2026-09-18 -75210 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 -75210 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 -75210 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -75216 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H56NO6P 0 Marvin 26.1 7 2026-09-18 -75216 InChI InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1 C26H56NO6P 0 Marvin 26.1 7 2026-09-18 -75216 InChIKey XKBJVQHMEXMFDZ-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 -75219 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -75219 InChI InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-18 -75219 InChIKey XPAXRSJGGFVTFM-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -75220 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -75220 InChI InChI=1S/C28H56NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h27H,6-25H2,1-5H3/t27-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -75220 InChIKey ILLILTKBYHPOIA-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 -75230 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75230 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75230 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 -75231 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -75231 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -75231 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 -75232 SMILE CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75232 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75232 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-18 -75233 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75233 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75233 InChIKey SGTUOBURCVMACZ-MEVKQHDMSA-M Marvin 26.1 7 2026-09-18 -75234 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75234 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75234 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 -75235 SMILE CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75235 InChI InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -75235 InChIKey FMRVHRPEVIVXKX-ZJIVTKJASA-M Marvin 26.1 7 2026-09-18 -75238 SMILE CCCCC\C=C/CCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H45NO8P 0 Marvin 26.1 7 2026-09-18 -75239 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H41NO8P 0 Marvin 26.1 7 2026-09-18 -75240 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H47NO8P 0 Marvin 26.1 7 2026-09-18 -75241 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H40NO10P -1 Marvin 26.1 7 2026-09-18 -75242 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H44NO10P -1 Marvin 26.1 7 2026-09-18 -75243 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13P -1 Marvin 26.1 7 2026-09-18 -75245 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H86NO7P 0 Marvin 26.1 7 2026-09-18 -75245 InChI InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 C46H86NO7P 0 Marvin 26.1 7 2026-09-18 -75245 InChIKey GBNPCIWXLWZJGA-IGBSIYCFSA-N Marvin 26.1 7 2026-09-18 -75263 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C14H27NO8P 0 Marvin 26.1 7 2026-09-18 -75264 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H47NO8P 0 Marvin 26.1 7 2026-09-18 -75265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H43NO8P 0 Marvin 26.1 7 2026-09-18 -75266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H78O10P -1 Marvin 26.1 7 2026-09-18 -75266 InChI InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1 C44H78O10P -1 Marvin 26.1 7 2026-09-18 -75266 InChIKey GGSONEYZZWVXFY-QPQYMHNXSA-M Marvin 26.1 7 2026-09-18 -75279 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H49NO8P 0 Marvin 26.1 7 2026-09-18 -75280 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C23H43O10P -1 Marvin 26.1 7 2026-09-18 -75284 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -75284 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -75284 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -75285 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -75285 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -75285 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -75287 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -75287 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -75287 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -75288 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -75288 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -75288 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -75290 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H86NO7P 0 Marvin 26.1 7 2026-09-18 -75290 InChI InChI=1S/C42H86NO7P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43(3,4)5)50-42(44)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h41H,6-40H2,1-5H3/t41-/m1/s1 C42H86NO7P 0 Marvin 26.1 7 2026-09-18 -75290 InChIKey GTFLTTXDLGEBAI-VQJSHJPSSA-N Marvin 26.1 7 2026-09-18 -75291 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-18 -75291 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-18 -75291 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 -75294 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-18 -75294 InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-18 -75294 InChIKey JJSZXCSTFDBBBZ-HUESYALOSA-N Marvin 26.1 7 2026-09-18 -75296 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 -75296 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 -75296 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 -75297 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 -75297 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 -75297 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-18 -75300 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-18 -75300 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1 C34H68NO8P 0 Marvin 26.1 7 2026-09-18 -75300 InChIKey WHXGUMQFAMJVSQ-JGCGQSQUSA-N Marvin 26.1 7 2026-09-18 -75301 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C30H60NO8P 0 Marvin 26.1 7 2026-09-18 -75301 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 26.1 7 2026-09-18 -75957 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -75957 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -75957 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 -75963 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -75963 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -75963 InChIKey ATHQCOUEZPBNLP-JWYJDYCQSA-I Marvin 26.1 7 2026-09-18 -75967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -75967 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -75967 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 -75970 SMILE Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 -75970 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 -75970 InChIKey FUQPZSKOSARDNY-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 -75989 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -75989 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -75989 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-18 -75990 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C20H31O17P2 -2 Marvin 26.1 7 2026-09-18 -75992 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-18 -75992 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -75992 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -75993 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C19H32O16P2 -2 Marvin 26.1 7 2026-09-18 -75994 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C28H47O17P2 -2 Marvin 26.1 7 2026-09-18 -75995 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C32H47O17P2 -2 Marvin 26.1 7 2026-09-18 -75996 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C31H48O16P2 -2 Marvin 26.1 7 2026-09-18 -75999 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 -75999 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -75999 InChIKey MPYHGNAJOKCMAQ-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -76001 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 -76001 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -76001 InChIKey MPYHGNAJOKCMAQ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -76044 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-18 -76044 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-18 -76044 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76054 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)N=C(C)[O-] C38H70NO4 -1 Marvin 26.1 7 2026-09-18 -76054 InChI InChI=1S/C38H71NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b19-18-,32-30+/t36-,37+/m0/s1 C38H70NO4 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17- C37H72O4 0 Marvin 26.1 7 2026-09-18 -76062 InChIKey OHCUOFSNZQBCEP-ZPHPHTNESA-N Marvin 26.1 7 2026-09-18 -76063 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC C20H42O3 0 Marvin 26.1 7 2026-09-18 -76063 InChI InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1 C20H42O3 0 Marvin 26.1 7 2026-09-18 -76063 InChIKey XAWCMDFDFNRKGK-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 -76064 SMILE CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC C38H74O4 0 Marvin 26.1 7 2026-09-18 -76064 InChI InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-38(39)42-36-37(40-3)35-41-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,37H,4-17,19,21-36H2,1-3H3/b20-18-/t37-/m1/s1 C38H74O4 0 Marvin 26.1 7 2026-09-18 -76064 InChIKey CEVZNCTVUSCKBM-XZRWTQCASA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/p-1/b13-11-,19-17-,21-18-,23-22-,29-27- C40H68NO3 -1 Marvin 26.1 7 2026-09-18 -76070 InChIKey IYVTXYPWJWVMDY-JNDMHECXSA-M Marvin 26.1 7 2026-09-18 -76071 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-18 -76071 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-18 -76071 InChIKey SULIDBRAXVDKBU-PTGWMXDISA-N Marvin 26.1 7 2026-09-18 -76073 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C44H86NO8P 0 Marvin 26.1 7 2026-09-18 -76073 InChI InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-41H2,1-5H3/b22-20-/t42-/m1/s1 C44H86NO8P 0 Marvin 26.1 7 2026-09-18 -76073 InChIKey NMJCSTNQFYPVOR-VHONOUADSA-N Marvin 26.1 7 2026-09-18 -76074 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(C)[O-])[C@H](O)\C=C\CCCCCCCCCCCCC C38H72NO4 -1 Marvin 26.1 7 2026-09-18 -76074 InChI InChI=1S/C38H73NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h30,32,36-37,41H,4-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b32-30+/t36-,37+/m0/s1 C38H72NO4 -1 Marvin 26.1 7 2026-09-18 -76074 InChIKey GQVQVSKCUMRWET-PQCGLYSKSA-M Marvin 26.1 7 2026-09-18 -76076 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -76076 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -76076 InChIKey IQGPMZRCLCCXAG-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -76077 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](N=C(C)[O-])[C@H](O)\C=C\CCCCCCCCCCCCC C36H68NO4 -1 Marvin 26.1 7 2026-09-18 -76077 InChI InChI=1S/C36H69NO4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(39)34(37-33(3)38)32-41-36(40)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h28,30,34-35,39H,4-27,29,31-32H2,1-3H3,(H,37,38)/p-1/b30-28+/t34-,35+/m0/s1 C36H68NO4 -1 Marvin 26.1 7 2026-09-18 -76077 InChIKey YHEINVWEQIWYCT-LQSBSTQLSA-M Marvin 26.1 7 2026-09-18 -76078 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -76078 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -76078 InChIKey NEGQHKSYEYVFTD-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -76079 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -76079 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -76079 InChIKey IGJKYDBBINVMLH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 -76080 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)N=C(C)[O-] C40H68NO4 -1 Marvin 26.1 7 2026-09-18 -76080 InChI InChI=1S/C40H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-40(44)45-36-38(41-37(3)42)39(43)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h12,14,18-19,21,23,27,29,32,34,38-39,43H,4-11,13,15-17,20,22,24-26,28,30-31,33,35-36H2,1-3H3,(H,41,42)/p-1/b14-12-,19-18-,23-21-,29-27-,34-32+/t38-,39+/m0/s1 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InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)38-29(27-32)28-37-39(34,35)36-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1 C30H50NO7P 0 Marvin 26.1 7 2026-09-18 -76085 InChIKey FTLVGMFFHDRYDI-APPDJCNMSA-N Marvin 26.1 7 2026-09-18 -76086 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)N=C(C)[O-] C38H68NO4 -1 Marvin 26.1 7 2026-09-18 -76086 InChI InChI=1S/C38H69NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h12,14,18-19,30,32,36-37,41H,4-11,13,15-17,20-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b14-12-,19-18-,32-30+/t36-,37+/m0/s1 C38H68NO4 -1 Marvin 26.1 7 2026-09-18 -76086 InChIKey GGAKJIWSJJGHDP-HLWMWBLXSA-M Marvin 26.1 7 2026-09-18 -76087 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)N=C(C)[O-] C42H68NO4 -1 Marvin 26.1 7 2026-09-18 -76087 InChI InChI=1S/C42H69NO4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-42(46)47-38-40(43-39(3)44)41(45)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33-34,36,40-41,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,35,37-38H2,1-3H3,(H,43,44)/p-1/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-,36-34+/t40-,41+/m0/s1 C42H68NO4 -1 Marvin 26.1 7 2026-09-18 -76087 InChIKey CBCJAPNRANPOIX-GRUWYVAUSA-M Marvin 26.1 7 2026-09-18 -76088 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -76088 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -76088 InChIKey NOVZJYYJYIFXJC-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 -76090 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -76090 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -76090 InChIKey SVRBKLJIDJHADS-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 -76091 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO7P 0 Marvin 26.1 7 2026-09-18 -76091 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h6-7,9-10,12-13,15-16,24,27H,2-5,8,11,14,17-23,26H2,1H3,(H,29,30)/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H44NO7P 0 Marvin 26.1 7 2026-09-18 -76091 InChIKey YWOCITMXHHTBAW-XSQXPFHXSA-N Marvin 26.1 7 2026-09-18 -7610 SMILE CC\C=C/CC\C=C\C=O C9H14O 0 Marvin 26.1 7 2026-09-18 -7610 InChI InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-9H,2,5-6H2,1H3/b4-3-,8-7+ C9H14O 0 Marvin 26.1 7 2026-09-18 -7610 InChIKey HZYHMHHBBBSGHB-ODYTWBPASA-N Marvin 26.1 7 2026-09-18 -76104 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InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76271 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -76272 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-18 -76272 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-18 -76272 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-18 -76273 SMILE [O-]C(=O)CCCCCCCCCCC([O-])=O C12H20O4 -2 Marvin 26.1 7 2026-09-18 -76273 InChI InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)/p-2 C12H20O4 -2 Marvin 26.1 7 2026-09-18 -76273 InChIKey TVIDDXQYHWJXFK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76275 SMILE C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -76275 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -76275 InChIKey NPFKVELMLMVECN-LEBCEQFGSA-K Marvin 26.1 7 2026-09-18 -76276 SMILE [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O C16H28O4 -2 Marvin 26.1 7 2026-09-18 -76276 InChI InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C16H28O4 -2 Marvin 26.1 7 2026-09-18 -76276 InChIKey QQHJDPROMQRDLA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76278 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O5 0 Marvin 26.1 7 2026-09-18 -76278 InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8-,9-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-18 -76278 InChIKey KTJBZZQXMDSXRU-PNHWDRBUSA-N Marvin 26.1 7 2026-09-18 -76280 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -76280 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -76280 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 -76281 SMILE [O-]C(=O)CCCCCCCCCCCCC([O-])=O C14H24O4 -2 Marvin 26.1 7 2026-09-18 -76281 InChI InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2 C14H24O4 -2 Marvin 26.1 7 2026-09-18 -76281 InChIKey HQHCYKULIHKCEB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76282 SMILE [O-]C(=O)CCCCCCC([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-18 -76282 InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 C8H12O4 -2 Marvin 26.1 7 2026-09-18 -76282 InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76283 SMILE [O-]C(=O)CCCCCCCCC([O-])=O C10H16O4 -2 Marvin 26.1 7 2026-09-18 -76283 InChI InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2 C10H16O4 -2 Marvin 26.1 7 2026-09-18 -76283 InChIKey CXMXRPHRNRROMY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76291 SMILE CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76291 InChI InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76291 InChIKey WLDUTYVSAGSKIV-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -76292 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76292 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76292 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-18 -76297 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCC C36H68NO8 -1 Marvin 26.1 7 2026-09-18 -76297 InChI InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/p-1/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1 C36H68NO8 -1 Marvin 26.1 7 2026-09-18 -76297 InChIKey IYCYEZLMOLRFAN-IUGLYQEMSA-M Marvin 26.1 7 2026-09-18 -76298 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC=O C22H41O3 -1 Marvin 26.1 7 2026-09-18 -76298 InChI InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1 C22H41O3 -1 Marvin 26.1 7 2026-09-18 -76298 InChIKey PYBWSGBQPKXKOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76299 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C22H40O4 -2 Marvin 26.1 7 2026-09-18 -76299 InChI InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 C22H40O4 -2 Marvin 26.1 7 2026-09-18 -76299 InChIKey DGXRZJSPDXZJFG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -763 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O4 0 Marvin 26.1 7 2026-09-18 -763 InChI InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 -763 InChIKey CXDWHYOBSJTRJU-SRWWVFQWSA-N Marvin 26.1 7 2026-09-18 -76304 SMILE OCCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-18 -76304 InChI InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-18 -76304 InChIKey IBPVZXPSTLXWCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76305 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H51O3 -1 Marvin 26.1 7 2026-09-18 -76305 InChI InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1 C26H51O3 -1 Marvin 26.1 7 2026-09-18 -76305 InChIKey GGDUSUKUCOFETL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76307 SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -76309 SMILE OC(=O)[*]C=O C2H2O3 0 Marvin 26.1 7 2026-09-18 -76311 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O C26H49O3 -1 Marvin 26.1 7 2026-09-18 -76311 InChI InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)/p-1 C26H49O3 -1 Marvin 26.1 7 2026-09-18 -76311 InChIKey UWQBXHRRMZPENW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76312 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H48O4 -2 Marvin 26.1 7 2026-09-18 -76312 InChI InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2 C26H48O4 -2 Marvin 26.1 7 2026-09-18 -76312 InChIKey JJWZFUFNJNGKAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76315 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCC([O-])=O C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76315 InChI InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76315 InChIKey AWMCEAXIMVYOKU-HTKIKNFPSA-H Marvin 26.1 7 2026-09-18 -76316 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC([O-])=O C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76316 InChI InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76316 InChIKey JZXNELIZHJCEFA-PVMJKYSESA-H Marvin 26.1 7 2026-09-18 -76317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC([O-])=O C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76317 InChI InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76317 InChIKey DBCRIBJPCBKAME-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 -76327 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76327 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76327 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -76330 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCC([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76330 InChI InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b8-6+/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76330 InChIKey UUCJVAJRAMBJMP-WBKFOJBMSA-H Marvin 26.1 7 2026-09-18 -76333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCC([O-])=O C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76333 InChI InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t16-,17+,22+,23+,24-,28+/m0/s1 C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76333 InChIKey CYUBPHQYPCCGFQ-HZHINSRMSA-H Marvin 26.1 7 2026-09-18 -76335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCC([O-])=O C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76335 InChI InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76335 InChIKey YBYNWPGFFKQFTA-NOQDIWQESA-H Marvin 26.1 7 2026-09-18 -76340 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCC([O-])=O C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76340 InChI InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b12-10+/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76340 InChIKey HDHLFIYFSWIQDJ-PZNLSDOMSA-H Marvin 26.1 7 2026-09-18 -76342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76342 InChI InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t20-,21+,26+,27+,28-,32+/m0/s1 C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76342 InChIKey OOBIFVLIQDTVQU-IWSLRNGJSA-H Marvin 26.1 7 2026-09-18 -76346 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76346 InChI InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76346 InChIKey GTCFNNJOLWAWQQ-HTKIKNFPSA-H Marvin 26.1 7 2026-09-18 -76347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76347 InChI InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/b10-8+/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -76347 InChIKey JHQDYQPTIXKJBS-KWJGNTRJSA-H Marvin 26.1 7 2026-09-18 -76348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76348 InChI InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76348 InChIKey HYEKPXJYCGYZEG-BBJTXHABSA-H Marvin 26.1 7 2026-09-18 -76349 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCC([O-])=O C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76349 InChI InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-18 -76349 InChIKey KWGOAMVVCDRMMC-PVMJKYSESA-H Marvin 26.1 7 2026-09-18 -76356 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76356 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76356 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-18 -76360 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76360 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76360 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-18 -76364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76364 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76364 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-18 -76366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76366 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76366 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-18 -76367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76367 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76367 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 -76368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76368 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 -76373 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76373 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76373 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-18 -76374 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76374 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76374 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-18 -76375 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76375 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76375 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-18 -76377 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76377 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76377 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-18 -76378 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76378 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76378 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-18 -76382 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76382 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76382 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-18 -76383 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76383 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76383 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-18 -76384 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76384 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76384 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-18 -76385 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76385 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76385 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-18 -76386 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76386 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76386 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 -76387 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76387 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76387 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-18 -76388 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76388 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76388 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-18 -76389 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76389 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76389 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-18 -76391 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76391 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76391 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-18 -76392 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76392 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76392 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-18 -76393 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76393 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76393 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-18 -76408 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76408 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76408 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-18 -76409 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76409 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76409 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-18 -76410 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76410 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76410 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 -76411 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76411 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76411 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-18 -76412 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76412 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76412 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-18 -76415 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76415 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76415 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-18 -76416 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76416 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76416 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-18 -76417 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76417 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76417 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-18 -76418 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76418 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76418 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-18 -76419 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76419 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76419 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 -76420 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76420 InChI InChI=1S/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76420 InChIKey JGQXTWKIPSTHPW-RRFHJBMGSA-I Marvin 26.1 7 2026-09-18 -76421 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76421 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76421 InChIKey KUHKGOMDGCAMJH-WJKIVSLESA-I Marvin 26.1 7 2026-09-18 -76422 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76422 InChI InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76422 InChIKey DJFYUJGCXYXLHR-USTMILFWSA-I Marvin 26.1 7 2026-09-18 -76428 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76428 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4-7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76428 InChIKey JXEUFGLQOCIMLF-SFEDFVPASA-I Marvin 26.1 7 2026-09-18 -76430 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76430 InChI InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76430 InChIKey YBZJYHMAYFENAR-XQDVMTGESA-I Marvin 26.1 7 2026-09-18 -76431 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76431 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76431 InChIKey PMUFZKASJXZMSD-BOTRCYAPSA-I Marvin 26.1 7 2026-09-18 -76432 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76432 InChI InChI=1S/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76432 InChIKey WGVPAMMHPYEHJA-HLEWXMEVSA-I Marvin 26.1 7 2026-09-18 -76434 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76434 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76434 InChIKey JUNGIIYCLWKIRQ-DDUAQYCJSA-I Marvin 26.1 7 2026-09-18 -76435 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76435 InChI InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76435 InChIKey FHKKUUCZVAKCBE-QQFDMKDCSA-I Marvin 26.1 7 2026-09-18 -76436 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76436 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76436 InChIKey XBHYONKUMYHCHT-QWCIKKMASA-I Marvin 26.1 7 2026-09-18 -76437 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76437 InChI InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76437 InChIKey MIEDBYSONFBPDU-CJBYYQFHSA-I Marvin 26.1 7 2026-09-18 -76438 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76438 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76438 InChIKey FLCCMDDFGTYXEW-PGAAPNDCSA-I Marvin 26.1 7 2026-09-18 -76440 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76440 InChI InChI=1S/C59H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76440 InChIKey JVYBMQPWZSJJSQ-FNQBGYQWSA-I Marvin 26.1 7 2026-09-18 -76441 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76441 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76441 InChIKey JDCTVUCXUCAFBQ-BHEHYQGESA-I Marvin 26.1 7 2026-09-18 -76442 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76442 InChI InChI=1S/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76442 InChIKey MPHRLJCMLNJAFD-WMVBGHTASA-I Marvin 26.1 7 2026-09-18 -76455 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76455 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76455 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-18 -76456 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76456 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76456 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-18 -76457 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76457 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76457 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-18 -76458 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76458 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76458 InChIKey PTROMSLVPFEIQJ-QPYOYMCKSA-I Marvin 26.1 7 2026-09-18 -76460 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76460 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76460 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-18 -76461 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76461 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76461 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-18 -76462 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76462 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76462 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-18 -76464 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76464 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76464 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-18 -76466 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76466 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76466 InChIKey YDSCSXCRXINHHW-FZEVWMMTSA-I Marvin 26.1 7 2026-09-18 -76467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76467 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76467 InChIKey SGFMOELYADHXRG-PUSKVLHNSA-I Marvin 26.1 7 2026-09-18 -76468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76468 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76468 InChIKey WNZUYTLVQKWXFO-RQCCYJGESA-I Marvin 26.1 7 2026-09-18 -76469 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76469 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76469 InChIKey ALJKNJFIRAHTKQ-SXPOZTQLSA-I Marvin 26.1 7 2026-09-18 -76470 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76470 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76470 InChIKey ZFKMTILXBWNELO-YFDUICMCSA-I Marvin 26.1 7 2026-09-18 -76471 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76471 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76471 InChIKey LMOWYHIJZNHOAB-MYOGIKSTSA-I Marvin 26.1 7 2026-09-18 -76473 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76473 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76473 InChIKey KPOSZALBEXIMSM-JMHZWYDESA-I Marvin 26.1 7 2026-09-18 -76474 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76474 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76474 InChIKey NROCEZUQNQCDIT-HAZLEPNUSA-I Marvin 26.1 7 2026-09-18 -76475 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76475 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76475 InChIKey IGBKAKZHTGQNCW-QPNOSJOJSA-I Marvin 26.1 7 2026-09-18 -76476 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76476 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76476 InChIKey NPZZFOOSWPVLIC-AJNZEXSOSA-I Marvin 26.1 7 2026-09-18 -76477 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76477 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76477 InChIKey OWCSYUWJRXXMQT-KBHDNHGZSA-I Marvin 26.1 7 2026-09-18 -76478 SMILE CCCC(=O)OCC(CO[*])O[*] C7H12O4 0 Marvin 26.1 7 2026-09-18 -76479 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76479 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76479 InChIKey HCKSDWYBQHGZRR-IAZRHCADSA-I Marvin 26.1 7 2026-09-18 -76481 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76481 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76481 InChIKey RRPYBLLFANVYFK-JPSCZFTLSA-I Marvin 26.1 7 2026-09-18 -76483 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76483 InChI InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76483 InChIKey YGURXRLJAPLDGC-IQFANKKTSA-I Marvin 26.1 7 2026-09-18 -76484 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76484 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76484 InChIKey RERZAECWBHIRBM-YGXFSRDHSA-I Marvin 26.1 7 2026-09-18 -76491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76491 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76491 InChIKey HJHGIVNGUOBMSF-BDGXUZSASA-I Marvin 26.1 7 2026-09-18 -76493 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76493 InChI InChI=1S/C47H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76493 InChIKey ZMHVUCWDQCOLOQ-MPZIDFMYSA-I Marvin 26.1 7 2026-09-18 -76494 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76494 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-38,42-44,48,57,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76494 InChIKey DLISGWFAFHLYFB-YNVXCXPQSA-I Marvin 26.1 7 2026-09-18 -76495 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76495 InChI InChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76495 InChIKey HPQINHSADAKRGK-DSARFXJESA-I Marvin 26.1 7 2026-09-18 -76496 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76496 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76496 InChIKey LWQPMSHNJXBNDV-JAGNYNQQSA-I Marvin 26.1 7 2026-09-18 -76497 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76497 InChI InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76497 InChIKey NCGGYQPDQZXXHV-HFIYAFHYSA-I Marvin 26.1 7 2026-09-18 -76502 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76502 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76502 InChIKey SNXAVBGPAGYISO-ALHQLESVSA-I Marvin 26.1 7 2026-09-18 -76503 SMILE CCCC(=O)OCC(O)CO C7H14O4 0 Marvin 26.1 7 2026-09-18 -76503 InChI InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3 C7H14O4 0 Marvin 26.1 7 2026-09-18 -76503 InChIKey RIEABXYBQSLTFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -76504 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76504 InChI InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76504 InChIKey KAFBLEUUSSNJSY-QLMIOEOTSA-I Marvin 26.1 7 2026-09-18 -76505 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76505 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76505 InChIKey OVNZLBLXWFFQEJ-HLDRNNPKSA-I Marvin 26.1 7 2026-09-18 -76506 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76506 InChI InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76506 InChIKey ARTZEKYRPKEAEJ-QEGLSQQWSA-I Marvin 26.1 7 2026-09-18 -76513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76513 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76513 InChIKey XWQWNHYCZCOINL-XGXBGGTPSA-I Marvin 26.1 7 2026-09-18 -76514 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76514 InChI InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76514 InChIKey AXFJADSOKDNKNX-BRRBPCAFSA-I Marvin 26.1 7 2026-09-18 -76515 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76515 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76515 InChIKey YLCNUSFRBOPINH-JSNRCNKJSA-I Marvin 26.1 7 2026-09-18 -76526 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76526 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76526 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -76527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -76527 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -76527 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 -76528 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 -76533 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 -76545 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -76545 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -76545 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -76552 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76552 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76552 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 -76555 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76555 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76555 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 -76557 SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76557 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76557 InChIKey SCDXBWNPJAGEEK-ORSZBQJQSA-I Marvin 26.1 7 2026-09-18 -76558 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76558 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76558 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-18 -76559 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76559 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76559 InChIKey YOTWNHFOPMWWQA-VNNCJAHTSA-I Marvin 26.1 7 2026-09-18 -76561 SMILE CCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76561 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -76561 InChIKey MNTYKYKLBOOZFS-ZCOJPPKVSA-I Marvin 26.1 7 2026-09-18 -76562 SMILE CCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76562 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76562 InChIKey UODBMTONMVKPGP-XGJFVXMKSA-I Marvin 26.1 7 2026-09-18 -76563 SMILE CCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76563 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,28-30,34-36,40,51-52H,4-8,11-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -76563 InChIKey UZVWVONIQVFUPF-VNNCJAHTSA-I Marvin 26.1 7 2026-09-18 -76565 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 -76565 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 -76565 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -76585 SMILE [*]OC[C@H](COC([*])=O)OC([*])=O C5H5O5 0 Marvin 26.1 7 2026-09-18 -76590 SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 -76591 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -76591 InChI InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -76591 InChIKey FYHRJWMENCALJY-YSQMORBQSA-N Marvin 26.1 7 2026-09-18 -76592 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -76592 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -76592 InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-18 -76593 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8P -1 Marvin 26.1 7 2026-09-18 -76594 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCC1CC1[*] C15H23O8P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 -76613 InChIKey CBWALJHXHCJYTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76614 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -76614 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -76614 InChIKey POMQYTSPMKEQNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76615 SMILE OCCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -76615 InChI InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -76615 InChIKey WDMZPXGZMRNVCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -76616 SMILE CCCCCCCCCC(O)CC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -76616 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 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InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -76635 InChIKey GPQVVJQEBXAKBJ-YQLHGUCYSA-M Marvin 26.1 7 2026-09-18 -76636 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -76636 InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -76636 InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-18 -76639 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -76639 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -76800 InChI InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 -76800 InChIKey UZQBOFAUUTZOQE-VSLWXVDYSA-O Marvin 26.1 7 2026-09-18 -76801 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO7 1 Marvin 26.1 7 2026-09-18 -76801 InChI InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C28H48NO7 1 Marvin 26.1 7 2026-09-18 -76801 InChIKey OXFYAOOMMKGGAI-JLTOUBQASA-O Marvin 26.1 7 2026-09-18 -76802 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 -76802 InChI InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 -76802 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-18 -76803 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 -76803 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 -76803 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-18 -76804 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-18 -76804 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-18 -76804 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-18 -76810 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-18 -76810 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 -76810 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-18 -76814 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -76814 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -76814 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 -76819 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-18 -76819 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-18 -76819 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-18 -76820 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-18 -76820 InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-18 -76820 InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-18 -76821 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -76821 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -76821 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-18 -76825 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-18 -76825 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-18 -76825 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-18 -76839 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -76839 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -76839 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 -76842 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 -76842 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 -76842 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-H Marvin 26.1 7 2026-09-18 -76844 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-18 -76844 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-18 -76844 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-18 -76846 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 -76846 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 -76846 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-18 -76849 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-18 -76849 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-18 -76849 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-18 -76851 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-18 -76851 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-18 -76851 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -76855 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -76855 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -76855 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -76856 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -76856 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -76856 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 -76892 InChIKey HRGFAEUWEMDRRZ-RIZHWKQXSA-F Marvin 26.1 7 2026-09-18 -76894 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -76894 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -76894 InChIKey KJTFTWQSEBLIPM-RIZHWKQXSA-H Marvin 26.1 7 2026-09-18 -76913 SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -76921 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 -76921 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -76921 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -76922 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 -76922 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -76922 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -76928 SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 -76931 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 -76931 InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-5/t6-,7-/m0/s1 C11H11N2O8 -5 Marvin 26.1 7 2026-09-18 -76931 InChIKey OPVPGKGADVGKTG-BQBZGAKWSA-I Marvin 26.1 7 2026-09-18 -76935 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -76935 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -76935 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 -76941 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5P -1 Marvin 26.1 7 2026-09-18 -76942 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -76942 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -76942 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 -76943 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -76943 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76943 InChIKey NERNKRPBSOBEHC-ATPOGHATSA-N Marvin 26.1 7 2026-09-18 -76944 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -76944 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76944 InChIKey CECREIRZLPLYDM-RAUXBKROSA-N Marvin 26.1 7 2026-09-18 -76945 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -76945 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76945 InChIKey CECREIRZLPLYDM-QGZVKYPTSA-N Marvin 26.1 7 2026-09-18 -76948 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -76948 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76948 InChIKey CECREIRZLPLYDM-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 -76950 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -76950 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76950 InChIKey NERNKRPBSOBEHC-PGHZQYBFSA-N Marvin 26.1 7 2026-09-18 -76952 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -76952 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -76952 InChIKey NERNKRPBSOBEHC-HZEYQZKKSA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -76981 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 -76981 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 -76981 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -76982 SMILE CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-18 -76982 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m1/s1 C19H36O5 0 Marvin 26.1 7 2026-09-18 -76982 InChIKey ZQBULZYTDGUSSK-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 -77000 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C36H68O10P -1 Marvin 26.1 7 2026-09-18 -77000 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/p-1/b16-15-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-18 -77000 InChIKey NJBICDZLLUNWQC-WYRVCTHCSA-M Marvin 26.1 7 2026-09-18 -77001 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC C34H66O10P -1 Marvin 26.1 7 2026-09-18 -77001 InChI InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1 C34H66O10P -1 Marvin 26.1 7 2026-09-18 -77001 InChIKey JEFIPDXUAUIVAD-AJQTZOPKSA-M Marvin 26.1 7 2026-09-18 -77015 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -77015 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -77015 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-18 -77016 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 -77016 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 -77016 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 -77017 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -77017 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -77017 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-18 -77033 SMILE OCCCCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -77033 InChI InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -77033 InChIKey JOSXCARTDOQGLV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77037 SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 -77038 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77038 InChI InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t22-,23+,28+,29+,30-,34+/m0/s1 C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77038 InChIKey FFGRDSVMHUQCLS-FPTUOSRSSA-H Marvin 26.1 7 2026-09-18 -77039 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77039 InChI InChI=1S/C35H58N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h12,14,21-23,28-30,34,47-48H,3-11,13,15-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/b14-12+/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77039 InChIKey SFSYDKBWVPWWFQ-KHXGTSCESA-H Marvin 26.1 7 2026-09-18 -77041 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77041 InChI InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77041 InChIKey BBFDWYFIECYVAX-XIOMLZLPSA-H Marvin 26.1 7 2026-09-18 -77047 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-18 -77047 InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-18 -77047 InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-18 -77061 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77061 InChI InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t20?,21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77061 InChIKey YGNKJFPEXQCWDB-ANHZDMDASA-I Marvin 26.1 7 2026-09-18 -77063 SMILE CC(C)CCCC(C)CCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-18 -77063 InChI InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-18 -77063 InChIKey VZPIUNDOWLDCTC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77073 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 -77073 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 -77073 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 -77074 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C29H34NO11 1 Marvin 26.1 7 2026-09-18 -77074 InChI InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/p+1/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H34NO11 1 Marvin 26.1 7 2026-09-18 -77074 InChIKey KPBSBYSJFXROOJ-FUXNZPHBSA-O Marvin 26.1 7 2026-09-18 -77075 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77075 InChI InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/b16-14+/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77075 InChIKey SJBSPCRLRGPAHQ-OHCWBFRRSA-H Marvin 26.1 7 2026-09-18 -77076 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C28H31NO11 0 Marvin 26.1 7 2026-09-18 -77076 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-18 -77076 InChIKey ROYGEIBVSIXOBH-QWWLYEKJSA-N Marvin 26.1 7 2026-09-18 -77077 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 -77077 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 -77077 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 -77079 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77079 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25-,30-,31-,32+,36-/m1/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77079 InChIKey QNUDSTASHBDCFR-BCGNJVCZSA-H Marvin 26.1 7 2026-09-18 -77080 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77080 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25+,30+,31+,32-,36+/m0/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77080 InChIKey QNUDSTASHBDCFR-SVVIZOHVSA-H Marvin 26.1 7 2026-09-18 -77081 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77081 InChI InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-18 -77081 InChIKey IXGAITYGUGEYTF-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 -77084 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCC([O-])=O C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77084 InChI InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77084 InChIKey TVXJIGZINAEEEG-XIOMLZLPSA-H Marvin 26.1 7 2026-09-18 -77085 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77085 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 -77085 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 -77086 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-18 -77086 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-18 -77086 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 -77087 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C23H42NO6 -1 Marvin 26.1 7 2026-09-18 -77087 InChI InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/p-1/t20-/m1/s1 C23H42NO6 -1 Marvin 26.1 7 2026-09-18 -77087 InChIKey UNHCPLSWMNPZTD-HXUWFJFHSA-M Marvin 26.1 7 2026-09-18 -77091 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-18 -77091 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-18 -77091 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-18 -77092 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 -77092 InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O2S 0 Marvin 26.1 7 2026-09-18 -77092 InChIKey HDDSHPAODJUKPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77093 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H76O5 0 Marvin 26.1 7 2026-09-18 -77093 InChI InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1 C43H76O5 0 Marvin 26.1 7 2026-09-18 -77093 InChIKey OUGXERRDRINUQU-AICYSBPGSA-N Marvin 26.1 7 2026-09-18 -77094 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75O8P -2 Marvin 26.1 7 2026-09-18 -77094 InChI InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/p-2/b14-12-,20-18-,26-24-,32-30-/t41-/m1/s1 C43H75O8P -2 Marvin 26.1 7 2026-09-18 -77094 InChIKey BUASSZKGBZNMSS-GCHPDOOSSA-L Marvin 26.1 7 2026-09-18 -77096 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-18 -77096 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-18 -77096 InChIKey YJEMDFYSDGNQNM-NDUZERMISA-N Marvin 26.1 7 2026-09-18 -77097 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 -77097 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-18 -77097 InChIKey AJMZUFBKADIAKC-SKTOPKGQSA-N Marvin 26.1 7 2026-09-18 -77098 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 -77098 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -77098 InChIKey QYYWMYCDFOLKKH-DAKWMOBOSA-L Marvin 26.1 7 2026-09-18 -77099 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77099 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77099 InChIKey XYJPSQPVCBNZHT-DHBXAFLLSA-I Marvin 26.1 7 2026-09-18 -77125 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H68O5 0 Marvin 26.1 7 2026-09-18 -77125 InChI InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1 C43H68O5 0 Marvin 26.1 7 2026-09-18 -77125 InChIKey FVXRWZPVZULNCQ-ZPRYGCIXSA-N Marvin 26.1 7 2026-09-18 -77126 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H67O8P -2 Marvin 26.1 7 2026-09-18 -77126 InChI InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1 C43H67O8P -2 Marvin 26.1 7 2026-09-18 -77126 InChIKey GDYHKPCXCBYUMI-UUSMYCRBSA-L Marvin 26.1 7 2026-09-18 -77127 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-18 -77127 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-18 -77127 InChIKey MQGBAQLIFKSMEM-ZHARMHCNSA-N Marvin 26.1 7 2026-09-18 -77128 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-18 -77128 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 -77128 InChIKey OBXRDFNCKFWKNY-UCEXZFFASA-L Marvin 26.1 7 2026-09-18 -77129 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H72O5 0 Marvin 26.1 7 2026-09-18 -77129 InChI InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1 C43H72O5 0 Marvin 26.1 7 2026-09-18 -77129 InChIKey LBDXVTOFXXDOGH-KXYFHQNYSA-N Marvin 26.1 7 2026-09-18 -77130 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H71O8P -2 Marvin 26.1 7 2026-09-18 -77130 InChI InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1 C43H71O8P -2 Marvin 26.1 7 2026-09-18 -77130 InChIKey SFHGEOGVGJYLEK-USQBYQOHSA-L Marvin 26.1 7 2026-09-18 -77132 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -77132 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -77132 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -77133 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -77133 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 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InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 -77142 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -77143 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -77143 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -77143 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -77144 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O 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InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-18 -77147 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-18 -77148 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)C(C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O C48H82O18 0 Marvin 26.1 7 2026-09-18 -77148 InChI 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InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1 C47H80O18 0 Marvin 26.1 7 2026-09-18 -77149 InChIKey LLPWNQMSUYAGQI-OOSPGMBYSA-N Marvin 26.1 7 2026-09-18 -77150 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C36H62O9 0 Marvin 26.1 7 2026-09-18 -77150 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 -77150 InChIKey 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CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -77156 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -77156 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-18 -77157 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C41H70O12 0 Marvin 26.1 7 2026-09-18 -77157 InChI InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1 C41H70O12 0 Marvin 26.1 7 2026-09-18 -77157 InChIKey YNBYFOIDLBTOMW-QHNUHGIDSA-N Marvin 26.1 7 2026-09-18 -77158 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H82O13P -1 Marvin 26.1 7 2026-09-18 -77158 InChI InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H82O13P -1 Marvin 26.1 7 2026-09-18 -77158 InChIKey KZVRAFHIKMDULK-HAVSRZFESA-M Marvin 26.1 7 2026-09-18 -77159 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 -77159 InChI InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h12,14,18,20,37,40-45,48-51H,3-11,13,15-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b14-12-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H81O16P2 -3 Marvin 26.1 7 2026-09-18 -77159 InChIKey OUZMDNVZLWWNFQ-JSYSIXJVSA-K Marvin 26.1 7 2026-09-18 -77160 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 -77160 InChI InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1 C47H81O16P2 -3 Marvin 26.1 7 2026-09-18 -77160 InChIKey JUNGBTKNDVCWEU-VQMOLPRYSA-K Marvin 26.1 7 2026-09-18 -77163 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O13P -1 Marvin 26.1 7 2026-09-18 -77163 InChI InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H84O13P -1 Marvin 26.1 7 2026-09-18 -77163 InChIKey YOBFISPJJWPPTK-BAAZTTAESA-M Marvin 26.1 7 2026-09-18 -77164 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 -77164 InChI InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H83O16P2 -3 Marvin 26.1 7 2026-09-18 -77164 InChIKey FPKZCWDLBBWPJN-SFKOHRRUSA-K Marvin 26.1 7 2026-09-18 -77165 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H78O13P -1 Marvin 26.1 7 2026-09-18 -77165 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 -77165 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-18 -77166 SMILE CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2[*] C19H25O 0 Marvin 26.1 7 2026-09-18 -77167 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H77O16P2 -3 Marvin 26.1 7 2026-09-18 -77167 InChI InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11-14,17-20,37,40-45,48-51H,3-10,15-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H77O16P2 -3 Marvin 26.1 7 2026-09-18 -77167 InChIKey LJVKYBOCYGSTNZ-XDXVSMCASA-K Marvin 26.1 7 2026-09-18 -77184 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H70O4 0 Marvin 26.1 7 2026-09-18 -77184 InChI InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1 C39H70O4 0 Marvin 26.1 7 2026-09-18 -77184 InChIKey XJABYZRQSHIMPE-ZJLQSMOZSA-N Marvin 26.1 7 2026-09-18 -77185 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72O4 0 Marvin 26.1 7 2026-09-18 -77185 InChI InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1 C37H72O4 0 Marvin 26.1 7 2026-09-18 -77185 InChIKey ZDRGKGZHXIWXJD-MEVCPPAWSA-N Marvin 26.1 7 2026-09-18 -77186 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H69O7P -2 Marvin 26.1 7 2026-09-18 -77186 InChI InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/p-2/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1 C39H69O7P -2 Marvin 26.1 7 2026-09-18 -77186 InChIKey AWCDTVVTUFGJRU-JVFFOJBASA-L Marvin 26.1 7 2026-09-18 -77187 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H71O7P -2 Marvin 26.1 7 2026-09-18 -77187 InChI InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/p-2/b19-17-/t36-/m1/s1 C37H71O7P -2 Marvin 26.1 7 2026-09-18 -77187 InChIKey ZZDYNTYJHKJVHN-QJEXQQAGSA-L Marvin 26.1 7 2026-09-18 -77190 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -77190 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -77190 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-18 -77220 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 -77220 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 -77220 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -77223 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 -77223 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 -77223 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -77224 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -77224 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 -77224 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -77225 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 -77225 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 -77225 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -77226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -77226 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-18 -77226 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-18 -77240 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27 0 Marvin 26.1 7 2026-09-18 -77250 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77250 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77250 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-18 -77251 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -77251 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -77251 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 -77253 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C81H148O17P2 -2 Marvin 26.1 7 2026-09-18 -77253 InChI InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H148O17P2 -2 Marvin 26.1 7 2026-09-18 -77253 InChIKey TWHQNHQPSCPQNY-WVRHUKEESA-L Marvin 26.1 7 2026-09-18 -77256 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O15P2 -2 Marvin 26.1 7 2026-09-18 -77256 InChI InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1 C45H84O15P2 -2 Marvin 26.1 7 2026-09-18 -77256 InChIKey TZWVVHWEXQUYPT-YDAWRACYSA-L Marvin 26.1 7 2026-09-18 -77257 SMILE CCCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77257 InChI InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t25-,26+,29+,30+,31-,35+/m0/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77257 InChIKey FWYJQYHZZHUZRP-CQCJWWKRSA-I Marvin 26.1 7 2026-09-18 -77259 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C63H116O16P2 -2 Marvin 26.1 7 2026-09-18 -77259 InChI InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H116O16P2 -2 Marvin 26.1 7 2026-09-18 -77259 InChIKey NGKFXJNJRVPYMN-IYJDKBLTSA-L Marvin 26.1 7 2026-09-18 -77268 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -77268 InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -77268 InChIKey PAHGJZDQXIOYTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77272 SMILE O[C@H](COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 -77274 SMILE O[C@H](CO[*])COC([*])=O C4H6O4 0 Marvin 26.1 7 2026-09-18 -77275 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77275 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77275 InChIKey XYJPSQPVCBNZHT-RNTOLYROSA-I Marvin 26.1 7 2026-09-18 -77283 SMILE O[C@H](CO\C=C/[*])COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -77284 SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C6H7O7P -2 Marvin 26.1 7 2026-09-18 -77286 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C11H20NO7P 0 Marvin 26.1 7 2026-09-18 -77287 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 -77288 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C7H15NO6P 0 Marvin 26.1 7 2026-09-18 -77290 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 -77291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H47NO7P 0 Marvin 26.1 7 2026-09-18 -77292 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H80NO7P 0 Marvin 26.1 7 2026-09-18 -77292 InChI InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-/t43-/m1/s1 C44H80NO7P 0 Marvin 26.1 7 2026-09-18 -77292 InChIKey IOYKZPNDXIIXLN-LOQSCQKMSA-N Marvin 26.1 7 2026-09-18 -77293 SMILE CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77293 InChI InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77293 InChIKey WLOASZHRLIOYIA-TXRROMTDSA-I Marvin 26.1 7 2026-09-18 -77294 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C28H53NO7P 0 Marvin 26.1 7 2026-09-18 -77295 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C27H45NO7P 0 Marvin 26.1 7 2026-09-18 -77296 SMILE OC[C@@H](CO\C=C/[*])OC([*])=O C6H8O4 0 Marvin 26.1 7 2026-09-18 -77297 SMILE OC[C@H](O)CO\C=C/[*] C5H9O3 0 Marvin 26.1 7 2026-09-18 -77301 SMILE CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C15H29NO7P 0 Marvin 26.1 7 2026-09-18 -77302 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H49NO7P 0 Marvin 26.1 7 2026-09-18 -77303 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C23H45NO7P 0 Marvin 26.1 7 2026-09-18 -77304 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C26H51NO7P 0 Marvin 26.1 7 2026-09-18 -77310 SMILE CCCCCCCCCCCC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77310 InChI InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b25-16+/t26-,29-,30-,31+,35-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77310 InChIKey WNGGEBDAVYDQDR-CKZWSVNZSA-I Marvin 26.1 7 2026-09-18 -77342 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-18 -77342 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-18 -77342 InChIKey QQHKVAJCQFQGMF-YFKVPUFHSA-M Marvin 26.1 7 2026-09-18 -77350 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 -77350 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 -77350 InChIKey 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CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O C21H35O6P -2 Marvin 26.1 7 2026-09-18 -77475 InChI InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b4-3-,7-6-,10-9- C21H35O6P -2 Marvin 26.1 7 2026-09-18 -77475 InChIKey XPPNSIXWMCDITM-PDBXOOCHSA-L Marvin 26.1 7 2026-09-18 -77492 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 -77492 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-18 -77492 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -77493 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-18 -77493 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9- C21H35O7P -2 Marvin 26.1 7 2026-09-18 -77493 InChIKey AHOBMSZBVSJMAH-HZJYTTRNSA-L Marvin 26.1 7 2026-09-18 -77494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O C23H35O7P -2 Marvin 26.1 7 2026-09-18 -77494 InChI InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15- C23H35O7P -2 Marvin 26.1 7 2026-09-18 -77494 InChIKey CVBWKWVHFOVIMT-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 -77537 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77537 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77537 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-18 -77545 SMILE CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77545 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b16-15+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77545 InChIKey BUFWYEICGKLDLP-OUZMRWKYSA-I Marvin 26.1 7 2026-09-18 -77547 SMILE CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77547 InChI InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77547 InChIKey IZWCGXGZGYKDHR-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 -77548 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77548 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77548 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-18 -77549 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77549 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77549 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-18 -77551 SMILE CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77551 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b18-17+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77551 InChIKey YDHQUKOTPYJJSE-WSFAOELFSA-I Marvin 26.1 7 2026-09-18 -77552 SMILE CCCCCCCC\C=C\CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77552 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77552 InChIKey REOYMONHGHULEY-RTEUONABSA-I Marvin 26.1 7 2026-09-18 -77553 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77553 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77553 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-18 -77558 SMILE CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77558 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77558 InChIKey XNZJYLZAYIJRPB-KMRZWPGYSA-I Marvin 26.1 7 2026-09-18 -77559 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77559 InChI InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -77559 InChIKey HTSMCTDWAPSBNO-CWGSFJFBSA-I Marvin 26.1 7 2026-09-18 -77580 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O C19H39O6P -2 Marvin 26.1 7 2026-09-18 -77580 InChI InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/p-2/t19-/m1/s1 C19H39O6P -2 Marvin 26.1 7 2026-09-18 -77580 InChIKey XLVRFPVHQPHXAA-LJQANCHMSA-L Marvin 26.1 7 2026-09-18 -77587 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -77587 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -77587 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -77589 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6P -2 Marvin 26.1 7 2026-09-18 -77593 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 -77593 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 -77593 InChIKey ZOOLJLSXNRZLDH-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 -776 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 -776 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -77645 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 -77647 SMILE Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O C13H10O5 0 Marvin 26.1 7 2026-09-18 -77647 InChI InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H C13H10O5 0 Marvin 26.1 7 2026-09-18 -77647 InChIKey QWRYPHZJTWQLFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77657 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -77657 InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -77657 InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 -77658 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O 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InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -77769 InChIKey WGWGXVOAFMLMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77770 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 -77770 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 -77770 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77771 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C32H38O20 0 Marvin 26.1 7 2026-09-18 -77771 InChI InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/t16-,19-,20-,21+,22-,23+,24+,25+,26-,27-,29-,30-,31+,32-/m1/s1 C32H38O20 0 Marvin 26.1 7 2026-09-18 -77771 InChIKey RAHCBDLMLRVOBZ-KMLVFDMGSA-N Marvin 26.1 7 2026-09-18 -77772 SMILE C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-18 -77772 InChI InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -77772 InChIKey BYVVOONSAAQMKI-RFKCMYLBSA-N Marvin 26.1 7 2026-09-18 -77786 SMILE CCCCCCCCCCCCCCCCOC[C@@H]([NH3+])CO C19H42NO2 1 Marvin 26.1 7 2026-09-18 -77786 InChI 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2026-09-18 -77798 SMILE [NH2+]=C1NC(=[NH2+])NC(=[NH2+])N1 C3H9N6 3 Marvin 26.1 7 2026-09-18 -77798 InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+3 C3H9N6 3 Marvin 26.1 7 2026-09-18 -77798 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -77800 SMILE Oc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -77800 InChI InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -77800 InChIKey ZCTNPCRBEWXCGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77802 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -77802 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -77802 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -77803 SMILE [NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -77803 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1 C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -77803 InChIKey KACPVQQHDVBVFC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77804 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C22H21O10 -1 Marvin 26.1 7 2026-09-18 -77804 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -77804 InChIKey LFEUICHQZGNOHD-RECXWPGBSA-M Marvin 26.1 7 2026-09-18 -77805 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 -77805 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 -77805 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 -77810 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -77811 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 -77812 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 -77812 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-18 -77812 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77824 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-18 -77824 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-18 -77824 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-18 -77825 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C33H30O24 -4 Marvin 26.1 7 2026-09-18 -77825 InChI InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 C33H30O24 -4 Marvin 26.1 7 2026-09-18 -77825 InChIKey AEYXZGCDWDUIKX-OFFAAIFBSA-J Marvin 26.1 7 2026-09-18 -77826 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -77826 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -77826 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 -77827 SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 -77828 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 -77828 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 -77828 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-18 -77830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C26H43NO9P -1 Marvin 26.1 7 2026-09-18 -77830 InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1 C26H43NO9P -1 Marvin 26.1 7 2026-09-18 -77830 InChIKey ITIDLBCKKSNAPK-RRJHOXOUSA-M Marvin 26.1 7 2026-09-18 -77831 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC C27H54NO8P 0 Marvin 26.1 7 2026-09-18 -77831 InChI InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1 C27H54NO8P 0 Marvin 26.1 7 2026-09-18 -77831 InChIKey NYXYISVRSYAJDW-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -77832 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -77832 InChI InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -77832 InChIKey FFLOXQLYEUNLJS-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 -77833 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -77833 InChI InChI=1S/C29H58NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-18 -77833 InChIKey GJOJUVBYCFSGJT-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 -77838 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-18 -77838 InChI InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 -77838 InChIKey XCTGXGVGJYACEI-LCENJUANSA-N Marvin 26.1 7 2026-09-18 -77840 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -77840 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -77840 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -77842 SMILE OC1=CC(=O)C([O-])=CC(=C1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 -77842 InChI InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 -77842 InChIKey ANEBWDNUQVPSJT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -77843 SMILE CC1=CN([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -77843 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -77843 InChIKey XXYIANZGUOSQHY-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -77844 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-18 -77844 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-18 -77844 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-18 -77846 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -77846 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 -77846 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77848 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -77848 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -77848 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -77851 SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -77851 InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -77851 InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -77857 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 -77857 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 -77857 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 -77858 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -77858 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -77858 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77859 SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -77859 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -77859 InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 -77860 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -77860 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -77860 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -77862 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -77862 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -77862 InChIKey YRRAGUMVDQQZIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77869 SMILE C\C=C\C=C\C([O-])=O C6H7O2 -1 Marvin 26.1 7 2026-09-18 -77869 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+ C6H7O2 -1 Marvin 26.1 7 2026-09-18 -77869 InChIKey WSWCOQWTEOXDQX-MQQKCMAXSA-M Marvin 26.1 7 2026-09-18 -77870 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -77870 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -77870 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 -77871 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 -77871 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 -77871 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-18 -77872 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47N4O16 -7 Marvin 26.1 7 2026-09-18 -77872 InChI InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C44H47N4O16 -7 Marvin 26.1 7 2026-09-18 -77872 InChIKey SOHWQLUTRKYCGZ-YTMGQXKNSA-G Marvin 26.1 7 2026-09-18 -77873 SMILE C\C1=C2\[NH+]=C(/C=C3\[NH+]=C(\C(\C)=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 -77873 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 -77873 InChIKey MYMATQFDUQLSCD-IPUCCYEASA-I Marvin 26.1 7 2026-09-18 -77874 SMILE C\C1=C2\N[C@@](C)([C@@H]3N=C(\C(C)=C4/[NH+]=C(\C=C5/[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 -77874 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 -77874 InChIKey JJMDOVLPFPOLFZ-IPUCCYEASA-I Marvin 26.1 7 2026-09-18 -77875 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -77875 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -77875 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77876 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C25H22O13 -2 Marvin 26.1 7 2026-09-18 -77876 InChI InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-18 -77876 InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-L Marvin 26.1 7 2026-09-18 -77877 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-18 -77877 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -77877 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -77885 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -77885 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -77885 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 -77886 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-18 -77886 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -77886 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -77887 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O C24H21O15 -1 Marvin 26.1 7 2026-09-18 -77887 InChI InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1 C24H21O15 -1 Marvin 26.1 7 2026-09-18 -77887 InChIKey FNFHDAUGLIPVPU-XQKZCQIMSA-M Marvin 26.1 7 2026-09-18 -77888 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5 0 Marvin 26.1 7 2026-09-18 -77889 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\C=C\C=C/CCCCC C37H67NO7 0 Marvin 26.1 7 2026-09-18 -77890 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO9P 0 Marvin 26.1 7 2026-09-18 -77890 InChI InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1 C29H56NO9P 0 Marvin 26.1 7 2026-09-18 -77890 InChIKey RKIDALSACBQVTN-HHHXNRCGSA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -77896 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -77896 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -77896 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -77897 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -77897 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -77897 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-18 -77899 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 -77899 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 -77899 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -77900 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -77900 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -77900 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 -77901 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H44O21 0 Marvin 26.1 7 2026-09-18 -77904 SMILE CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O C20H20O6 0 Marvin 26.1 7 2026-09-18 -77904 InChI InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3 C20H20O6 0 Marvin 26.1 7 2026-09-18 -77904 InChIKey CIFXLTLZYCPTJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77906 SMILE CN(C)c1ccc(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -77906 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -77906 InChIKey DYKFCLLONBREIL-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 -77907 SMILE CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 -77907 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O8 0 Marvin 26.1 7 2026-09-18 -77907 InChIKey JGXCLZAVTLWCBF-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 -77913 SMILE CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -77913 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -77913 InChIKey LIYCOTUUWOESJK-AZFZJQGOSA-M Marvin 26.1 7 2026-09-18 -77919 SMILE CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -77919 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(21)20-18(24-20)15-13-16-19(22)23/h6-7,9-10,12,14,17-18,20-21H,2-5,8,11,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-12-/t17-,18-,20+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -77919 InChIKey RBULXUYPQCFJSA-CJSXLYMMSA-M Marvin 26.1 7 2026-09-18 -77927 SMILE CCCCCCCC(C)=O C9H18O 0 Marvin 26.1 7 2026-09-18 -77927 InChI InChI=1S/C9H18O/c1-3-4-5-6-7-8-9(2)10/h3-8H2,1-2H3 C9H18O 0 Marvin 26.1 7 2026-09-18 -77927 InChIKey VKCYHJWLYTUGCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -77931 SMILE O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]3O[C@H](C[O+]=C([O-])C=Cc4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C41H44O22 0 Marvin 26.1 7 2026-09-18 -77931 InChI InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(48)56-14-27-31(50)33(52)36(55)39(61-27)58-15-28-32(51)34(53)38(63-40-35(54)30(49)24(47)13-57-40)41(62-28)60-26-12-20-22(45)10-19(43)11-25(20)59-37(26)17-4-7-21(44)23(46)9-17/h1-12,24,27-28,30-36,38-41,47,49-55H,13-15H2,(H4-,42,43,44,45,46,48)/t24-,27-,28-,30+,31-,32+,33+,34+,35-,36-,38-,39-,40+,41-/m1/s1 C41H44O22 0 Marvin 26.1 7 2026-09-18 -77931 InChIKey AVYXHYMPVRRQIG-AHMSEWCKSA-N Marvin 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CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H54NO15 1 Marvin 26.1 7 2026-09-18 -77980 InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H54NO15 1 Marvin 26.1 7 2026-09-18 -77980 InChIKey USZYSDMBJDPRIF-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 -77981 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 -77981 InChI 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OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -77983 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -77983 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 -77984 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -77984 InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -77984 InChIKey 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InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-18 -78261 InChIKey MPWUZHVZZKSTPV-MADBQMNMSA-N Marvin 26.1 7 2026-09-18 -78262 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-18 -78262 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-18 -78262 InChIKey PWBBJQOVCTWPIM-FAYDGCQZSA-M Marvin 26.1 7 2026-09-18 -78263 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO7P 0 Marvin 26.1 7 2026-09-18 -78263 InChI InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1 C45H78NO7P 0 Marvin 26.1 7 2026-09-18 -78263 InChIKey FIJFPUAJUDAZEY-MNDXXDKYSA-N Marvin 26.1 7 2026-09-18 -78264 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO9P -1 Marvin 26.1 7 2026-09-18 -78264 InChI InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1 C46H77NO9P -1 Marvin 26.1 7 2026-09-18 -78264 InChIKey PVBBVCZTXMHVIW-IJFXEMRPSA-M Marvin 26.1 7 2026-09-18 -78265 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO10P -1 Marvin 26.1 7 2026-09-18 -78265 InChI InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1 C46H77NO10P -1 Marvin 26.1 7 2026-09-18 -78265 InChIKey LYYHRRPTEXPVOR-SYEOQEKUSA-M Marvin 26.1 7 2026-09-18 -78266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-18 -78266 InChI InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-18 -78266 InChIKey XYYHNDVKALDFHQ-OXHZBIAZSA-N Marvin 26.1 7 2026-09-18 -78267 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 -78267 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 -78267 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-18 -78268 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -78268 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -78268 InChIKey ANRKEHNWXKCXDB-BHFWLYLHSA-N Marvin 26.1 7 2026-09-18 -78269 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -78269 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,40-41H,3-10,12,14-16,18,20-21,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,24-22-,30-28-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -78269 InChIKey SVOUGFFDROZBJI-DNALCEECSA-M Marvin 26.1 7 2026-09-18 -78272 SMILE C\C(=C/CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -78272 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -78272 InChIKey FPIPGXGPPPQFEQ-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 -78273 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -78273 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 -78273 InChIKey NCYCYZXNIZJOKI-MKOSUFFBSA-N Marvin 26.1 7 2026-09-18 -78274 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H30O 0 Marvin 26.1 7 2026-09-18 -78274 InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -78274 InChIKey QXNWVJOHUAQHLM-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -78275 SMILE [NH3+][C@@H](CCCNO)C([O-])=O C5H12N2O3 0 Marvin 26.1 7 2026-09-18 -78275 InChI InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 C5H12N2O3 0 Marvin 26.1 7 2026-09-18 -78275 InChIKey OZMJDTPATROLQC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -78276 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-18 -78276 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-18 -78276 InChIKey RYJLHGDNDDQPAO-BHQHQDIUSA-N Marvin 26.1 7 2026-09-18 -78277 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-18 -78277 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-18 -78277 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-18 -78278 SMILE C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O3 0 Marvin 26.1 7 2026-09-18 -78278 InChI InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H40O3 0 Marvin 26.1 7 2026-09-18 -78278 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 -78281 SMILE Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -78281 InChI InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -78281 InChIKey BLBGRTHACSTGEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78282 SMILE COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 -78282 InChI InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1 C13H11O4 -1 Marvin 26.1 7 2026-09-18 -78282 InChIKey LYGUXQMPYLCEGL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78283 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-18 -78283 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-18 -78283 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-18 -78285 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-18 -78285 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-18 -78285 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-18 -78286 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC C30H32O15 0 Marvin 26.1 7 2026-09-18 -78286 InChI InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1 C30H32O15 0 Marvin 26.1 7 2026-09-18 -78286 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-18 -78287 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C31H34O15 0 Marvin 26.1 7 2026-09-18 -78287 InChI InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1 C31H34O15 0 Marvin 26.1 7 2026-09-18 -78287 InChIKey GDMKCWSZMAFALT-WNSZSYCKSA-N Marvin 26.1 7 2026-09-18 -78290 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -78290 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -78290 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -78293 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-18 -78293 InChI InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1 C25H42O 0 Marvin 26.1 7 2026-09-18 -78293 InChIKey JNYWQVTXIGGOTC-AIKDQUDGSA-N Marvin 26.1 7 2026-09-18 -78294 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 -78296 SMILE [NH3+][C@@H](CC([*])=O)c1cc(O)c(O)c(Cl)c1 C9H10ClNO3 1 Marvin 26.1 7 2026-09-18 -78297 SMILE [NH3+][C@@H](CC([*])=O)c1ccc(O)c(Cl)c1 C9H10ClNO2 1 Marvin 26.1 7 2026-09-18 -78301 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -78301 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -78301 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-18 -78302 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -78302 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -78302 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-18 -78303 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-18 -78303 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-18 -78303 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-18 -78311 SMILE CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -78311 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -78311 InChIKey KMQGFEBCBYXSPZ-OABWHSJTSA-M Marvin 26.1 7 2026-09-18 -78312 SMILE [O-]C(=O)c1cccc2Nc3ccccc3Nc12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -78312 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -78312 InChIKey RWCXEOMFBZOODX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78313 SMILE CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 -78313 InChI InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 -78313 InChIKey FDBMKUZJJZNEBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78314 SMILE CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 -78314 InChI InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 -78314 InChIKey DVPQPQUTSYCKEZ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -78318 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]2n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H]1O C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 -78318 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-12(33)10(31)6(46-18)1-44-52(38,39)48-13-11(32)7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 -78318 InChIKey WNOJCGJDUNTHQE-INFSMZHSSA-J Marvin 26.1 7 2026-09-18 -78324 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -78324 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -78324 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78325 SMILE CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -78325 InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,18-19,22-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -78325 InChIKey FPRPRBFSKMFXRV-JWVNNVTNSA-M Marvin 26.1 7 2026-09-18 -78326 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -78326 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -78326 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78327 SMILE [O-]c1ccc2C(=O)C(=COc2c1)c1ccc2OCOc2c1 C16H9O5 -1 Marvin 26.1 7 2026-09-18 -78327 InChI InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2/p-1 C16H9O5 -1 Marvin 26.1 7 2026-09-18 -78327 InChIKey KNJNBKINYHZUGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78328 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -78328 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -78328 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78329 SMILE CCCCC[C@H](O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -78329 InChI InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,14-10+/t17-,18+,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -78329 InChIKey WRFBDEURXXFJRY-ZREXUFMBSA-M Marvin 26.1 7 2026-09-18 -78338 SMILE COc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -78338 InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -78338 InChIKey XLTFNNCXVBYBSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78340 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C41H80NO7P 0 Marvin 26.1 7 2026-09-18 -78340 InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40H,3-17,19,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b20-18-,36-33-/t40-/m1/s1 C41H80NO7P 0 Marvin 26.1 7 2026-09-18 -78340 InChIKey XVYPOHCSLJZFED-QZEVRULJSA-N Marvin 26.1 7 2026-09-18 -78341 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H79NO9P -1 Marvin 26.1 7 2026-09-18 -78341 InChI InChI=1S/C42H80NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,39-40H,3-17,19,21-32,34,36-38,43H2,1-2H3,(H,45,46)(H,47,48)/p-1/b20-18-,35-33-/t39-,40+/m1/s1 C42H79NO9P -1 Marvin 26.1 7 2026-09-18 -78341 InChIKey WBKLUOHQBQPPBN-SCHMGOCJSA-M Marvin 26.1 7 2026-09-18 -78342 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H78NO7P 0 Marvin 26.1 7 2026-09-18 -78342 InChI InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 C43H78NO7P 0 Marvin 26.1 7 2026-09-18 -78342 InChIKey URPXXNCTXCOATD-FXMFQVEGSA-N Marvin 26.1 7 2026-09-18 -78343 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H77NO9P -1 Marvin 26.1 7 2026-09-18 -78343 InChI InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1 C44H77NO9P -1 Marvin 26.1 7 2026-09-18 -78343 InChIKey SLORVBLJZVLUCO-IRWABPSZSA-M Marvin 26.1 7 2026-09-18 -78345 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -78345 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -78345 InChIKey IPSYCGBKVMUNSL-SOOFDHNKSA-J Marvin 26.1 7 2026-09-18 -78346 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -78346 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -78346 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-18 -78347 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 -78347 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 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InChI=1S/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -78352 InChIKey JEGYHIKVYHOKQY-PNDCXJIESA-N Marvin 26.1 7 2026-09-18 -78355 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O)C([O-])=O C9H13NO9P -1 Marvin 26.1 7 2026-09-18 -78357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-18 -78357 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S 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InChI=1S/C28H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-35-24-26(38-28(32)20-19-27(30)31)25-37-39(33,34)36-23-21-29(2,3)4/h26H,5-25H2,1-4H3,(H-,30,31,33,34)/p-1/t26-/m1/s1 C28H55NO9P -1 Marvin 26.1 7 2026-09-18 -78369 InChIKey ZSRRCEDBZQNHMN-AREMUKBSSA-M Marvin 26.1 7 2026-09-18 -78370 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](CO)C[C@@H](O)[C@H]3[C@@](C)(O)C\C=C1/2 C20H34O3 0 Marvin 26.1 7 2026-09-18 -78370 InChI InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m0/s1 C20H34O3 0 Marvin 26.1 7 2026-09-18 -78370 InChIKey MSKFOQCDNOFJAT-VCRXIKTMSA-N Marvin 26.1 7 2026-09-18 -78371 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC([O-])=O C29H57NO9P -1 Marvin 26.1 7 2026-09-18 -78371 InChI InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-36-25-27(39-29(33)21-19-20-28(31)32)26-38-40(34,35)37-24-22-30(2,3)4/h27H,5-26H2,1-4H3,(H-,31,32,34,35)/p-1/t27-/m1/s1 C29H57NO9P -1 Marvin 26.1 7 2026-09-18 -78371 InChIKey GWFNYULHWQKAID-HHHXNRCGSA-M Marvin 26.1 7 2026-09-18 -78375 SMILE [NH3+][C@@H](CCC([O-])=[NH+]c1ccccc1)C([O-])=O C11H14N2O3 0 Marvin 26.1 7 2026-09-18 -78375 InChI InChI=1S/C11H14N2O3/c12-9(11(15)16)6-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 C11H14N2O3 0 Marvin 26.1 7 2026-09-18 -78375 InChIKey VMNRUJGOLBSEPK-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -78376 SMILE COc1cc(C)c2ccc(O)c(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([O-])=O)n3cnc4c(N)[nH+]cnc34)c2c1 C34H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -78376 InChI InChI=1S/C34H46N7O19P3S/c1-17-11-18(55-4)12-20-19(17)5-6-21(42)24(20)33(47)64-10-9-36-23(43)7-8-37-31(46)28(45)34(2,3)14-57-63(53,54)60-62(51,52)56-13-22-27(59-61(48,49)50)26(44)32(58-22)41-16-40-25-29(35)38-15-39-30(25)41/h5-6,11-12,15-16,22,26-28,32,42,44-45H,7-10,13-14H2,1-4H3,(H,36,43)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/t22-,26-,27-,28+,32-/m1/s1 C34H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -78376 InChIKey NZEXFTJEVMQGIT-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -78378 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO16 1 Marvin 26.1 7 2026-09-18 -78378 InChI InChI=1S/C42H55NO16/c1-8-42(52)16-27(32-21(34(42)41(51)53-7)12-22-33(38(32)50)37(49)31-20(36(22)48)10-9-11-24(31)44)57-28-13-23(43(5)6)39(18(3)55-28)58-30-15-26(46)40(19(4)56-30)59-29-14-25(45)35(47)17(2)54-29/h9-12,17-19,23,25-30,34-35,39-40,44-47,50,52H,8,13-16H2,1-7H3/p+1/t17-,18-,19-,23-,25-,26-,27-,28-,29-,30-,34-,35+,39+,40+,42+/m0/s1 C42H56NO16 1 Marvin 26.1 7 2026-09-18 -78378 InChIKey DEGUCPPGAZTULS-UJSHPDKWSA-O Marvin 26.1 7 2026-09-18 -78385 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(C)=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 -78385 InChI InChI=1S/C21H43O7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-18-21(28-20(2)22)19-27-29(23,24)25/h21H,3-19H2,1-2H3,(H2,23,24,25)/p-2/t21-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 -78385 InChIKey LFXXHOKHXNWYDX-OAQYLSRUSA-L Marvin 26.1 7 2026-09-18 -78387 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(C)=O C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -78387 InChI InChI=1S/C23H48NO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-28-20-23(31-22(2)25)21-30-32(26,27)29-19-17-24/h23H,3-21,24H2,1-2H3,(H,26,27)/t23-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -78387 InChIKey LEBRETLBLINJDM-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -78390 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H46NO6P 0 Marvin 26.1 7 2026-09-18 -78390 InChI InChI=1S/C21H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h21,23H,2-20,22H2,1H3,(H,24,25)/t21-/m1/s1 C21H46NO6P 0 Marvin 26.1 7 2026-09-18 -78390 InChIKey OKXWJISJKQKUTN-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -78397 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1nc(O)nc([O-])c1\N=C\C=O C11H15N4O7 -1 Marvin 26.1 7 2026-09-18 -78397 InChI InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/p-1/b12-1+/t5-,6+,8-/m0/s1 C11H15N4O7 -1 Marvin 26.1 7 2026-09-18 -78397 InChIKey PUEQUELBQOQOOV-GJQDMXJLSA-M Marvin 26.1 7 2026-09-18 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C4H5NO2 0 Marvin 26.1 7 2026-09-18 -78599 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([*])=O)C([O-])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 -78600 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H28O4 0 Marvin 26.1 7 2026-09-18 -78600 InChI InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H28O4 0 Marvin 26.1 7 2026-09-18 -78600 InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 -78601 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)C=O C21H26O4 0 Marvin 26.1 7 2026-09-18 -78601 InChI InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-16,19H,3-8,10H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H26O4 0 Marvin 26.1 7 2026-09-18 -78601 InChIKey GWUQLPRDKICNSB-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 -78602 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -78602 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -78602 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M Marvin 26.1 7 2026-09-18 -78603 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O C24H37O4 -1 Marvin 26.1 7 2026-09-18 -78603 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -78603 InChIKey DXOCDBGWDZAYRQ-QCXZXCEPSA-M Marvin 26.1 7 2026-09-18 -78604 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -78604 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -78604 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-18 -78605 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H37O4 -1 Marvin 26.1 7 2026-09-18 -78605 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -78605 InChIKey DXOCDBGWDZAYRQ-AURDAFMXSA-M Marvin 26.1 7 2026-09-18 -78607 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C62H105N3O35 -1 Marvin 26.1 7 2026-09-18 -78608 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -78611 SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -78611 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -78611 InChIKey QHHKKMYHDBRONY-RMNRSTNRSA-I Marvin 26.1 7 2026-09-18 -78612 SMILE CC(C)C[C@H](NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C([O-])=O C17H31N4O5S2 0 Marvin 26.1 7 2026-09-18 -78613 SMILE CC(C)C[C@@H]1NC(=O)[C@H](CS\C=C/NC(=O)[C@@H](NC1=O)C(C)C)[NH2+][*] C16H28N4O3S 1 Marvin 26.1 7 2026-09-18 -78619 SMILE O.O.[Fe] FeHO2 0 Marvin 26.1 7 2026-09-18 -78619 InChI InChI=1S/Fe.2H2O/h;2*1H2 FeHO2 0 Marvin 26.1 7 2026-09-18 -78619 InChIKey HDMKAUUMGFGBRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -78620 SMILE COc1cc(C([O-])=O)c2cccc(C)c2c1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 -78620 InChI InChI=1S/C13H12O3/c1-8-4-3-5-10-11(8)6-9(16-2)7-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)/p-1 C13H11O3 -1 Marvin 26.1 7 2026-09-18 -78620 InChIKey LBYWDHUJYQYMJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78625 SMILE [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O C8H6NO5 -1 Marvin 26.1 7 2026-09-18 -78625 InChI InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-18 -78625 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-18 -78628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -78628 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13?,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -78628 InChIKey ITRSBJZNLOYNNR-RMNRSTNRSA-H Marvin 26.1 7 2026-09-18 -78630 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -78630 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 -78630 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-18 -78636 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-18 -78636 InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 -78636 InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-18 -78640 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -78640 InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -78640 InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-18 -78646 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C39H78N2O6P -1 Marvin 26.1 7 2026-09-18 -78646 InChI InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p-1/b32-30+/t37-,38+/m0/s1 C39H78N2O6P -1 Marvin 26.1 7 2026-09-18 -78646 InChIKey RWKUXQNLWDTSLO-GWQJGLRPSA-M Marvin 26.1 7 2026-09-18 -78647 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCCCC C39H80N2O6P -1 Marvin 26.1 7 2026-09-18 -78647 InChI InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p-1/t37-,38+/m0/s1 C39H80N2O6P -1 Marvin 26.1 7 2026-09-18 -78647 InChIKey QHZIGNLCLJPLCU-QPPIDDCLSA-M Marvin 26.1 7 2026-09-18 -78650 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C39H80N2O7P -1 Marvin 26.1 7 2026-09-18 -78650 InChI InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/p-1/t36-,37+,39-/m0/s1 C39H80N2O7P -1 Marvin 26.1 7 2026-09-18 -78650 InChIKey AEPRVLRKSXEZQJ-UIJXAYEMSA-M Marvin 26.1 7 2026-09-18 -78651 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H50N2O7P 0 Marvin 26.1 7 2026-09-18 -78654 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCCCCCC C36H74N2O6P -1 Marvin 26.1 7 2026-09-18 -78654 InChI InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/p-1/t34-,35+/m0/s1 C36H74N2O6P -1 Marvin 26.1 7 2026-09-18 -78654 InChIKey BXUACRNRHHRDQP-OIDHKYIRSA-M Marvin 26.1 7 2026-09-18 -78655 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O6P 0 Marvin 26.1 7 2026-09-18 -78656 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC C36H74N2O7P -1 Marvin 26.1 7 2026-09-18 -78656 InChI InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/p-1/t33-,34+,36-/m0/s1 C36H74N2O7P -1 Marvin 26.1 7 2026-09-18 -78656 InChIKey JDUVQRDXHABMAD-LFBNJJMOSA-M Marvin 26.1 7 2026-09-18 -78657 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O7P 0 Marvin 26.1 7 2026-09-18 -78663 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78663 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78663 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-18 -78664 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78664 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78664 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-18 -78666 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -78666 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 -78666 InChIKey DYVGYXXLXQESJE-WTVMURBBSA-N Marvin 26.1 7 2026-09-18 -78670 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78670 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78670 InChIKey IDZIQDSITPCMGI-YJDSXOKISA-I Marvin 26.1 7 2026-09-18 -78673 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-18 -78673 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 -78673 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -78680 SMILE C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78680 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78680 InChIKey UIYRZFVFYYEGIW-OHYBMVPISA-I Marvin 26.1 7 2026-09-18 -78684 SMILE CC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78684 InChI InChI=1S/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78684 InChIKey VMSIJBGASRPFNJ-RIVUYYTISA-I Marvin 26.1 7 2026-09-18 -78690 SMILE CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78690 InChI InChI=1S/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78690 InChIKey ZCWCVEASRCTNOG-USRQLYQFSA-I Marvin 26.1 7 2026-09-18 -78717 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -78717 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -78717 InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 -78718 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -78718 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -78718 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 -78723 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H22N6O8P 0 Marvin 26.1 7 2026-09-18 -78762 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H50O12P -1 Marvin 26.1 7 2026-09-18 -78762 InChI InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H50O12P -1 Marvin 26.1 7 2026-09-18 -78762 InChIKey UGDOFRYHDCDVHD-FRWBGTIISA-M Marvin 26.1 7 2026-09-18 -78765 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O13P -1 Marvin 26.1 7 2026-09-18 -78765 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-18 -78765 InChIKey SHIZRFSRTKXRQL-PJBFRWFCSA-M Marvin 26.1 7 2026-09-18 -78768 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C40H69O8P -2 Marvin 26.1 7 2026-09-18 -78768 InChI InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,23-21-,29-27-/t38-/m1/s1 C40H69O8P -2 Marvin 26.1 7 2026-09-18 -78768 InChIKey SPYZTQDHIWEAMO-HGDFTCGVSA-L Marvin 26.1 7 2026-09-18 -78776 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 -78778 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -78779 SMILE CCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -78783 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -78784 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -78785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 -78795 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 -78795 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 -78795 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78796 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -78796 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -78796 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78798 SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -78809 SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 -78810 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -78810 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -78810 InChIKey UIELPOKGTOHFNL-AVWHJSSGSA-N Marvin 26.1 7 2026-09-18 -78811 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78811 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -78811 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -78813 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C39H76NO8P 0 Marvin 26.1 7 2026-09-18 -78813 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-18 -78813 InChIKey DVXMEPWDARXHCX-OTMQOFQLSA-N Marvin 26.1 7 2026-09-18 -78814 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -78814 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -78814 InChIKey MFWTZMQSTYTELL-XHYHITGYSA-N Marvin 26.1 7 2026-09-18 -78818 SMILE CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PS 0 Marvin 26.1 7 2026-09-18 -78820 SMILE CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -78822 SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -78823 SMILE CCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -78824 SMILE CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -78826 SMILE CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -78827 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -78832 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78832 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78832 InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-18 -78836 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78836 InChI InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78836 InChIKey GCZRCCHPLVMMJE-WXMXURGXSA-M Marvin 26.1 7 2026-09-18 -78837 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78837 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -78837 InChIKey JSFATNQSLKRBCI-UDQWCNDOSA-M Marvin 26.1 7 2026-09-18 -78844 SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H22N6O8PS 0 Marvin 26.1 7 2026-09-18 -78845 SMILE COC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -78846 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PS -1 Marvin 26.1 7 2026-09-18 -78847 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 -78847 InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 -78847 InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-18 -78884 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 -78884 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -78884 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -78902 SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-18 -78902 InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-18 -78902 InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -78904 SMILE CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 -78904 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -78904 InChIKey OGQJUYXFIOFTMA-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 -78907 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H77O13P2 -3 Marvin 26.1 7 2026-09-18 -78907 InChI InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/b19-17-,20-18-/t39-,40+/m0/s1 C42H77O13P2 -3 Marvin 26.1 7 2026-09-18 -78907 InChIKey FRKGQUQUVYQCIV-SQYFZQSCSA-K Marvin 26.1 7 2026-09-18 -78911 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 -78911 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 -78911 InChIKey LKXJHTKDXMQMDM-DICZBTHZSA-K Marvin 26.1 7 2026-09-18 -78930 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O C16H26O16P2 -3 Marvin 26.1 7 2026-09-18 -78931 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C16H27O13P -1 Marvin 26.1 7 2026-09-18 -78934 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 -78934 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20+,21+,22-,23-,24-,25+/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-18 -78934 InChIKey LKXJHTKDXMQMDM-UCGOVMIJSA-K Marvin 26.1 7 2026-09-18 -78948 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -78948 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 -78948 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -7896 SMILE CCCCCCCCCCCCCCCC([O-])=O C16H31O2 -1 Marvin 26.1 7 2026-09-18 -7896 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 C16H31O2 -1 Marvin 26.1 7 2026-09-18 -7896 InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -78981 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)C1=O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 -78981 InChI InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 -78981 InChIKey OYJZKJWFDYJVEF-OOOKLUETSA-J Marvin 26.1 7 2026-09-18 -78983 SMILE CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -78984 SMILE CC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -78985 SMILE CCC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -78986 SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -78987 SMILE CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -78988 SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -78994 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -78994 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -78994 InChIKey UZMPYXSDDZXMAI-LNNNXZRXSA-I Marvin 26.1 7 2026-09-18 -78995 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -78995 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -78995 InChIKey SZPQTEWIRPXBTC-KFOWTEFUSA-K Marvin 26.1 7 2026-09-18 -79005 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3 3 Marvin 26.1 7 2026-09-18 -79007 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=O C23H45O2 -1 Marvin 26.1 7 2026-09-18 -79007 InChI InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1 C23H45O2 -1 Marvin 26.1 7 2026-09-18 -79007 InChIKey XEZVDURJDFGERA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -79008 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -79008 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -79008 InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 -79010 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -79010 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -79010 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-18 -79021 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -79021 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -79021 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 -79027 SMILE [O-]C1=CC(=O)C(C[C@H]([NH2+][*])C([*])=O)=CC1=O C9H7NO4 0 Marvin 26.1 7 2026-09-18 -79031 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-18 -79031 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-18 -79031 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-18 -79032 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C=C[C@H]2C1 C33H56N3O11PS 0 Marvin 26.1 7 2026-09-18 -79034 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O4 0 Marvin 26.1 7 2026-09-18 -79034 InChI InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H28O4 0 Marvin 26.1 7 2026-09-18 -79034 InChIKey ZDFOBOYQVYMVCW-IRUSZSJRSA-N Marvin 26.1 7 2026-09-18 -79035 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 -79035 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 -79035 InChIKey FJQFRDAWQRBFCG-IRUSZSJRSA-M Marvin 26.1 7 2026-09-18 -79036 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 -79036 InChI InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 -79036 InChIKey MRKCPMGQBNMKTA-GBRHIFDWSA-M Marvin 26.1 7 2026-09-18 -79038 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O6 -1 Marvin 26.1 7 2026-09-18 -79038 InChI InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/p-1/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 C24H37O6 -1 Marvin 26.1 7 2026-09-18 -79038 InChIKey QLJODMDSTUBWDW-BXMDZJJMSA-M Marvin 26.1 7 2026-09-18 -79044 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 -79044 InChI InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 -79044 InChIKey RPDSFBJYUHLDNI-MHMDBQTNSA-M Marvin 26.1 7 2026-09-18 -79063 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O C30H34O4 -2 Marvin 26.1 7 2026-09-18 -79063 InChI InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C30H34O4 -2 Marvin 26.1 7 2026-09-18 -79063 InChIKey YMOJEHLMENKTSQ-GVCQAPIFSA-L Marvin 26.1 7 2026-09-18 -79064 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 -79064 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 -79064 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 -79065 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 -79065 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 -79065 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 -79066 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 -79066 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 -79066 InChIKey LJFYQZQUAULRDF-FDGSXQGBSA-M Marvin 26.1 7 2026-09-18 -79068 SMILE C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H64O24 0 Marvin 26.1 7 2026-09-18 -79068 InChI InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 C44H64O24 0 Marvin 26.1 7 2026-09-18 -79068 InChIKey SEBIKDIMAPSUBY-RTJKDTQDSA-N Marvin 26.1 7 2026-09-18 -79071 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([Se-])[nH]1)C([O-])=O C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 -79071 InChI InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 -79071 InChIKey MTIQLELFQVCRSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -79072 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -79072 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -79072 InChIKey QPXXPLNAYDQELM-QNXXGYPUSA-M Marvin 26.1 7 2026-09-18 -79080 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -79080 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -79080 InChIKey ITPHOIFCAFNCLL-QKKXKWKRSA-L Marvin 26.1 7 2026-09-18 -79081 SMILE [O-]C(=O)[C@H]1COP([O-])(=O)OP([O-])(=O)O1 C3H3O9P2 -3 Marvin 26.1 7 2026-09-18 -79081 InChI InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/p-3/t2-/m1/s1 C3H3O9P2 -3 Marvin 26.1 7 2026-09-18 -79081 InChIKey PZJOIILIPTVGFU-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -79172 SMILE O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O C12H9O5 -1 Marvin 26.1 7 2026-09-18 -79172 InChI InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+ C12H9O5 -1 Marvin 26.1 7 2026-09-18 -79172 InChIKey MWGXDZHCLRMDFE-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 -79174 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -79174 InChI 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]5CO)[C@H](O)[C@H]4O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C52H82N4O39 -2 Marvin 26.1 7 2026-09-18 -82639 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C41H66N3O31 -1 Marvin 26.1 7 2026-09-18 -82643 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C21H33N2O16 -1 Marvin 26.1 7 2026-09-18 -82657 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O 3 Marvin 26.1 7 2026-09-18 -82683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 -82685 SMILE O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12MoN5O7PS3 0 Marvin 26.1 7 2026-09-18 -82685 InChI InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H12MoN5O7PS3 0 Marvin 26.1 7 2026-09-18 -82685 InChIKey DGWROKACVVSIEY-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 -82693 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3 2 Marvin 26.1 7 2026-09-18 -82695 SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3 1 Marvin 26.1 7 2026-09-18 -82696 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3 2 Marvin 26.1 7 2026-09-18 -82697 SMILE C[N+](C)(C)[C@@H](CCc1[nH+]c(C[C@H]([NH2+][*])C([*])=O)cn1[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2 1 Marvin 26.1 7 2026-09-18 -82703 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 -82703 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 -82703 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-18 -82705 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 -82705 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 -82705 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -82706 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 -82706 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 -82706 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 -82710 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -82728 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 -82728 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 -82728 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-18 -82735 SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PS 0 Marvin 26.1 7 2026-09-18 -82743 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O7PSe 0 Marvin 26.1 7 2026-09-18 -82744 SMILE O[NH+]=C[*] CH3NO 1 Marvin 26.1 7 2026-09-18 -82748 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C9H11N3O7P -1 Marvin 26.1 7 2026-09-18 -82750 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-18 -82750 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-18 -82750 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-18 -82751 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-18 -82751 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-18 -82751 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-18 -82757 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-18 -82757 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-18 -82757 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -82759 SMILE CCCCC[C@@H](CC=O)C(C)=O C10H18O2 0 Marvin 26.1 7 2026-09-18 -82759 InChI InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -82759 InChIKey BMGJNRYEOPZWHH-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -82764 SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -82765 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC C19H35O11P2 -3 Marvin 26.1 7 2026-09-18 -82765 InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/t17-/m1/s1 C19H35O11P2 -3 Marvin 26.1 7 2026-09-18 -82765 InChIKey MBDSUZSCJLRKPC-QGZVFWFLSA-K Marvin 26.1 7 2026-09-18 -82766 SMILE OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 -82766 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 -82766 InChIKey AQTKXCPRNZDOJU-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-18 -82767 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -82767 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -82767 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -82769 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-18 -82769 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-18 -82769 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -82770 SMILE [NH3+]CCCCN(CCC[NH3+])CCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 -82770 InChI InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 -82770 InChIKey CAARYRKDWMNHCB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -82771 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-18 -82771 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-18 -82771 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -82772 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-18 -82772 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-18 -82772 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -82773 SMILE CC(CCO)(CC([O-])=O)OP([O-])([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 -82773 InChI InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 -82773 InChIKey VWCNCYQNEAUWMQ-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 -82774 SMILE CC(CCOP(O)([O-])=O)(CC([O-])=O)OP([O-])([O-])=O C6H10O10P2 -4 Marvin 26.1 7 2026-09-18 -82774 InChI InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-4/t6-/m1/s1 C6H10O10P2 -4 Marvin 26.1 7 2026-09-18 -82774 InChIKey DKXZSGIZFNWMLJ-ZCFIWIBFSA-J Marvin 26.1 7 2026-09-18 -82775 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 -82775 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 -82775 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -82795 SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 -82798 SMILE CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 -82798 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+ C20H32 0 Marvin 26.1 7 2026-09-18 -82798 InChIKey SHVZFTWRFOQOFU-GDVLXBNMSA-N Marvin 26.1 7 2026-09-18 -82799 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-18 -82799 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -82799 InChIKey ZJWQYSDAWSDJRA-QPHFJTKNSA-N Marvin 26.1 7 2026-09-18 -82800 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-18 -82800 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -82800 InChIKey VWSPQDDPRITBAM-KPGNMOGWSA-N Marvin 26.1 7 2026-09-18 -82801 SMILE C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1 C20H34O 0 Marvin 26.1 7 2026-09-18 -82801 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -82801 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2026-09-18 -82827 InChIKey STHRNDDZYFUIDO-OSQDELBUSA-N Marvin 26.1 7 2026-09-18 -82828 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 -82828 InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -82828 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-18 -82831 SMILE NC1=Nc2c(c(C[NH2+][C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C17H22N5O9P 0 Marvin 26.1 7 2026-09-18 -82833 SMILE NC1=Nc2c(c(C[NH3+])cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C12H16N5O7P 0 Marvin 26.1 7 2026-09-18 -82834 SMILE NC1=Nc2c(c(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C17H22N5O10P 0 Marvin 26.1 7 2026-09-18 -82841 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCC C26H53NO3 0 Marvin 26.1 7 2026-09-18 -82841 InChI InChI=1S/C26H53NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24-25,28-29H,3-23H2,1-2H3,(H,27,30)/t24-,25+/m0/s1 C26H53NO3 0 Marvin 26.1 7 2026-09-18 -82841 InChIKey LGOFBZUQIUVJFS-LOSJGSFVSA-N Marvin 26.1 7 2026-09-18 -82842 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCC C26H52NO4 -1 Marvin 26.1 7 2026-09-18 -82842 InChI InChI=1S/C26H53NO4/c1-3-5-7-9-10-11-12-13-14-15-17-18-20-24(29)26(31)23(22-28)27-25(30)21-19-16-8-6-4-2/h23-24,26,28-29,31H,3-22H2,1-2H3,(H,27,30)/p-1/t23-,24+,26-/m0/s1 C26H52NO4 -1 Marvin 26.1 7 2026-09-18 -82842 InChIKey XQNJLWJVISBYSS-GSLIJJQTSA-M Marvin 26.1 7 2026-09-18 -82850 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C#N)C(=O)N1 C12H11N5O7P -1 Marvin 26.1 7 2026-09-18 -82852 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=N[C-]2C1=NC=NC2=O 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C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 -82894 InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/p+1/t18-/m0/s1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 -82894 InChIKey BYBLEWFAAKGYCD-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 -82897 SMILE Clc1ccc(CO[C@H](Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 -82897 InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/p+1/t18-/m1/s1 C18H15Cl4N2O 1 Marvin 26.1 7 2026-09-18 -82897 InChIKey BYBLEWFAAKGYCD-GOSISDBHSA-O Marvin 26.1 7 2026-09-18 -82904 SMILE Nc1ccccc1C(=O)C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -82904 InChI InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -82904 InChIKey MQMWPBBDMIYYMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -82916 SMILE [O-]C(=O)CCc1c[nH]c2ccccc12 C11H10NO2 -1 Marvin 26.1 7 2026-09-18 -82916 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InChI=1S/C47H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(48)53-43-45(44-54-56(50,51)52)55-47(49)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3,(H2,50,51,52)/p-2/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m1/s1 C47H67O8P -2 Marvin 26.1 7 2026-09-18 -82924 InChIKey YUDIFVLBAGUYSQ-LKFRDWELSA-L Marvin 26.1 7 2026-09-18 -82925 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H68O5 0 Marvin 26.1 7 2026-09-18 -82925 InChI InChI=1S/C47H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,45,48H,3-4,9-10,15-16,21-22,27-28,33-34,39-44H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t45-/m0/s1 C47H68O5 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Marvin 26.1 7 2026-09-18 -83226 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4P 0 Marvin 26.1 7 2026-09-18 -83228 SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -83234 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-18 -83234 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-18 -83234 InChIKey FIFSBOWKHSUGDL-ZTJQIGGLSA-O Marvin 26.1 7 2026-09-18 -83241 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -83241 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -83241 InChIKey MCKAJXMRULSUKI-CNWJWELYSA-J Marvin 26.1 7 2026-09-18 -83242 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -83242 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -83242 InChIKey PUVHMWJJTITUGO-FICORBCRSA-J Marvin 26.1 7 2026-09-18 -83243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H79O22P4 -7 Marvin 26.1 7 2026-09-18 -83243 InChI InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44-,45+,46-,47-/m1/s1 C47H79O22P4 -7 Marvin 26.1 7 2026-09-18 -83243 InChIKey BRGYSCORDHSZEK-WWZVCVIKSA-G Marvin 26.1 7 2026-09-18 -83244 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H46NO4 -1 Marvin 26.1 7 2026-09-18 -83244 InChI InChI=1S/C24H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h17,19,21-23,26-28H,3-16,18,20H2,1-2H3,(H,25,29)/p-1/b19-17+/t21-,22+,23?/m0/s1 C24H46NO4 -1 Marvin 26.1 7 2026-09-18 -83244 InChIKey FEGZDPQHPXJRTR-HFYDYZBHSA-M Marvin 26.1 7 2026-09-18 -83245 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 -83246 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H56NO9 -1 Marvin 26.1 7 2026-09-18 -83246 InChI InChI=1S/C30H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38)/p-1/b19-17+/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H56NO9 -1 Marvin 26.1 7 2026-09-18 -83246 InChIKey VAXTVBSQQLTFHH-DIMREOEMSA-M Marvin 26.1 7 2026-09-18 -83247 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 -83248 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H48NO4 -1 Marvin 26.1 7 2026-09-18 -83248 InChI InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h21-23,26-28H,3-20H2,1-2H3,(H,25,29)/p-1/t21-,22+,23?/m0/s1 C24H48NO4 -1 Marvin 26.1 7 2026-09-18 -83248 InChIKey IBQAJPHETRMPLD-ZVTBYLAHSA-M Marvin 26.1 7 2026-09-18 -83249 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H50NO9 0 Marvin 26.1 7 2026-09-18 -83257 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H58NO9 -1 Marvin 26.1 7 2026-09-18 -83257 InChI InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/p-1/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H58NO9 -1 Marvin 26.1 7 2026-09-18 -83257 InChIKey BJZNHNFMFBYHQS-RGKFGAROSA-M Marvin 26.1 7 2026-09-18 -83259 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C40H76NO8 -1 Marvin 26.1 7 2026-09-18 -83259 InChI InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/p-1/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H76NO8 -1 Marvin 26.1 7 2026-09-18 -83259 InChIKey VJLLLMIZEJJZTE-DKZZKAIRSA-M Marvin 26.1 7 2026-09-18 -83264 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 -83273 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 -83274 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-18 -83274 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-18 -83274 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-18 -83276 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 -83276 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-18 -83276 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-18 -83334 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -83334 InChI InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+ C20H33O4 -1 Marvin 26.1 7 2026-09-18 -83334 InChIKey CZOASFIZEHMKCK-VHBNVGGOSA-M Marvin 26.1 7 2026-09-18 -83336 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -83336 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 -83336 InChIKey OAGAUECBCOAGOL-BGKMTWLOSA-M Marvin 26.1 7 2026-09-18 -83342 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -83342 InChI InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 -83342 InChIKey NBHLHVQEXIPLAI-XCHAJGETSA-M Marvin 26.1 7 2026-09-18 -83343 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -83343 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -83343 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 -83344 SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO C21H34O4 0 Marvin 26.1 7 2026-09-18 -83344 InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+ C21H34O4 0 Marvin 26.1 7 2026-09-18 -83344 InChIKey GNTURDCSUKZVNZ-WIAJBTPCSA-N Marvin 26.1 7 2026-09-18 -83348 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC([O-])=O)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H36MgN4O5 2 Marvin 26.1 7 2026-09-18 -83348 InChI InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H36MgN4O5 2 Marvin 26.1 7 2026-09-18 -83348 InChIKey BSBJNJQHIHPJEU-WGZOUYNISA-N Marvin 26.1 7 2026-09-18 -83349 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/[C@@H](CCC([O-])=O)[C@@H]6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 -83349 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 -83349 InChIKey NXBKNFHQBGZYEI-WGZOUYNISA-N Marvin 26.1 7 2026-09-18 -83350 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/C(CCC([O-])=O)=C4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 -83350 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H34MgN4O5 2 Marvin 26.1 7 2026-09-18 -83350 InChIKey AQMIPGYAKVAWJI-OVIFBKGPSA-N Marvin 26.1 7 2026-09-18 -83356 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 -83356 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31?;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 -83356 InChIKey QPDWBRHRBKXUNS-SVPNVKDSSA-M Marvin 26.1 7 2026-09-18 -83357 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 -83357 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31?;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 -83357 InChIKey XSCIIJKYKQTGAH-RTYFSNMGSA-M Marvin 26.1 7 2026-09-18 -83358 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C41H82N2O6P -1 Marvin 26.1 7 2026-09-18 -83358 InChI InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p-1/b34-32+/t39-,40+/m0/s1 C41H82N2O6P -1 Marvin 26.1 7 2026-09-18 -83358 InChIKey LKQLRGMMMAHREN-YJFXYUILSA-M Marvin 26.1 7 2026-09-18 -83360 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C47H94N2O6P -1 Marvin 26.1 7 2026-09-18 -83360 InChI InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b40-38+/t45-,46+/m0/s1 C47H94N2O6P -1 Marvin 26.1 7 2026-09-18 -83360 InChIKey QEDPUVGSSDPBMD-XTAIVQBESA-M Marvin 26.1 7 2026-09-18 -83373 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]\C(=C/C4=N\C(\[C@@H](CCC([O-])=O)[C@@H]4C)=C4\C(C(=O)OC)C([O-])=C5C(C)=C(\C=C1/N2)[NH+]=C45)\C(C)=C3C=C C35H38MgN4O5 2 Marvin 26.1 7 2026-09-18 -83373 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t16-,17+,20-,21+,31?;/m1./s1 C35H38MgN4O5 2 Marvin 26.1 7 2026-09-18 -83373 InChIKey IPWLOHGOSGSUNK-DZLVPIMDSA-N Marvin 26.1 7 2026-09-18 -83377 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 -83377 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 -83377 InChIKey AJKVQKOUBHTGRS-MKSFNABCSA-N Marvin 26.1 7 2026-09-18 -83383 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -83383 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -83383 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-18 -83384 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -83384 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -83384 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-18 -83385 SMILE O=Cc1ccc(C=O)o1 C6H4O3 0 Marvin 26.1 7 2026-09-18 -83385 InChI InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H C6H4O3 0 Marvin 26.1 7 2026-09-18 -83385 InChIKey PXJJKVNIMAZHCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -83386 SMILE OC(O)c1ccc(C=O)o1 C6H6O4 0 Marvin 26.1 7 2026-09-18 -83386 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H C6H6O4 0 Marvin 26.1 7 2026-09-18 -83386 InChIKey FJQLSMXKPJRYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -83387 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -83387 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -83387 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -83388 SMILE OC(O)c1ccc(o1)C([O-])=O C6H5O5 -1 Marvin 26.1 7 2026-09-18 -83388 InChI InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1 C6H5O5 -1 Marvin 26.1 7 2026-09-18 -83388 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -83389 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-18 -83389 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-18 -83389 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -83397 SMILE NC(=O)NCCC[C@H]([NH2+][*])C([*])=O C6H12N3O2 1 Marvin 26.1 7 2026-09-18 -83402 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C5H7O10P2 -4 Marvin 26.1 7 2026-09-18 -83407 SMILE [O-]P([O-])(=O)OCc1coc(C=O)c1 C6H5O6P -2 Marvin 26.1 7 2026-09-18 -83407 InChI InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 C6H5O6P -2 Marvin 26.1 7 2026-09-18 -83407 InChIKey XUMMAWMKFFMZAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -83408 SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6P -1 Marvin 26.1 7 2026-09-18 -83410 SMILE [NH3+]C([*])C(=O)O[*] C2H4NO2 1 Marvin 26.1 7 2026-09-18 -83411 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -83412 SMILE [NH3+][C@@H](CCCNC([*])=O)C(=O)O[*] C6H11N2O3 1 Marvin 26.1 7 2026-09-18 -83414 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 -83416 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H43O22P4 -7 Marvin 26.1 7 2026-09-18 -83416 InChI InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-7/t17-,20+,21+,22-,23+,24-,25-/m1/s1 C25H43O22P4 -7 Marvin 26.1 7 2026-09-18 -83416 InChIKey ANFYVAHJWGJYAT-QLCNXWICSA-G Marvin 26.1 7 2026-09-18 -83417 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -83417 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22+,23+,24+,25+/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -83417 InChIKey XLNCEHRXXWQMPK-AWGZLWLLSA-I Marvin 26.1 7 2026-09-18 -83419 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -83419 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -83419 InChIKey XLNCEHRXXWQMPK-MJUMVPIBSA-I Marvin 26.1 7 2026-09-18 -83420 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H75O22P4 -7 Marvin 26.1 7 2026-09-18 -83420 InChI InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38-,39+,40-,41-/m1/s1 C41H75O22P4 -7 Marvin 26.1 7 2026-09-18 -83420 InChIKey ZSZXYWFCIKKZBT-IVYVYLGESA-G Marvin 26.1 7 2026-09-18 -83421 SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -83422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -83422 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38+,39+,40+,41+/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -83422 InChIKey HKWJHKSHEWVOSS-OMDJCSNQSA-I Marvin 26.1 7 2026-09-18 -83423 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -83423 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-18 -83423 InChIKey HKWJHKSHEWVOSS-MRQSADPDSA-I Marvin 26.1 7 2026-09-18 -83425 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 -83425 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 -83425 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -83431 SMILE [NH3+]Cc1cc(COP([O-])([O-])=O)co1 C6H9NO5P -1 Marvin 26.1 7 2026-09-18 -83431 InChI InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1 C6H9NO5P -1 Marvin 26.1 7 2026-09-18 -83431 InChIKey UAFNGMRXHNAKEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -83433 SMILE O[C@@H]1[C@@H]2CO[C@H]1[C@H](O)[C@H](O)O2 C6H10O5 0 Marvin 26.1 7 2026-09-18 -83433 InChI InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -83433 InChIKey DCQFFOLNJVGHLW-DSOBHZJASA-N Marvin 26.1 7 2026-09-18 -83435 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -83435 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -83435 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 -83436 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -83436 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37+,38-,39-,40+,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -83436 InChIKey UJVUMTUBMCYKBK-JULCEDCESA-K Marvin 26.1 7 2026-09-18 -83439 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -83439 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -83439 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -83440 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -83441 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 -83466 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 -83466 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 -83466 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -83468 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-18 -83468 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 -83468 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -83545 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C14H25N7O6P 1 Marvin 26.1 7 2026-09-18 -83550 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-18 -83550 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-18 -83550 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-18 -83561 SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 -83562 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 -83563 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -83568 SMILE CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 -83568 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/p+1/b5-4-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 -83568 InChIKey KWDXKYNWAKMLKK-YQDZIVAPSA-O Marvin 26.1 7 2026-09-18 -83577 SMILE CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-18 -83577 InChI InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-6/t33?,34-,37-,38-,39+,43-/m1/s1 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-18 -83577 InChIKey HFDIRCRWBDBZGJ-YPMIVOHTSA-H Marvin 26.1 7 2026-09-18 -83578 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 -83578 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 -83578 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-18 -83580 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 -83580 InChI InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H110O16P2 -2 Marvin 26.1 7 2026-09-18 -83580 InChIKey XGVZPSSAPUZKKQ-GJZMZSJTSA-L Marvin 26.1 7 2026-09-18 -83581 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H140O17P2 -2 Marvin 26.1 7 2026-09-18 -83581 InChI InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H140O17P2 -2 Marvin 26.1 7 2026-09-18 -83581 InChIKey LSHJMDWWJIYXEM-XGJIDDIWSA-L Marvin 26.1 7 2026-09-18 -83582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H142O17P2 -2 Marvin 26.1 7 2026-09-18 -83582 InChI InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1 C81H142O17P2 -2 Marvin 26.1 7 2026-09-18 -83582 InChIKey WSEKMBMSQDAXBT-NBWTYSCASA-L Marvin 26.1 7 2026-09-18 -83583 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C79H140O17P2 -2 Marvin 26.1 7 2026-09-18 -83583 InChI InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H140O17P2 -2 Marvin 26.1 7 2026-09-18 -83583 InChIKey PPNASYWUDWBRIL-CPPVQQPJSA-L Marvin 26.1 7 2026-09-18 -83586 SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -83622 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 -83623 SMILE CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C22H36N5O8P 0 Marvin 26.1 7 2026-09-18 -83623 InChI InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1 C22H36N5O8P 0 Marvin 26.1 7 2026-09-18 -83623 InChIKey IKBWVSPLSBIYSK-CIVUBGFFSA-N Marvin 26.1 7 2026-09-18 -83624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 -83626 SMILE CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C24H40N5O8P 0 Marvin 26.1 7 2026-09-18 -83626 InChI InChI=1S/C24H40N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)37-38(33,34)35-14-17-20(31)21(32)24(36-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H2,25,26,27)/t17-,20-,21-,24-/m1/s1 C24H40N5O8P 0 Marvin 26.1 7 2026-09-18 -83626 InChIKey BAGJLYSFNJZQIG-FGSUIDRYSA-N Marvin 26.1 7 2026-09-18 -83627 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C26H44N5O8P 0 Marvin 26.1 7 2026-09-18 -83627 InChI InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1 C26H44N5O8P 0 Marvin 26.1 7 2026-09-18 -83627 InChIKey CMRDSXPYXCUXMI-VJUOEERUSA-N Marvin 26.1 7 2026-09-18 -83628 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -83641 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC C18H30O3 0 Marvin 26.1 7 2026-09-18 -83641 InChI InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C18H30O3 0 Marvin 26.1 7 2026-09-18 -83641 InChIKey RQIDGZHMTWSMMC-TZNPKLQUSA-N Marvin 26.1 7 2026-09-18 -83665 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H24N5O8P 0 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26.1 7 2026-09-18 -83725 SMILE [Hg+]C[*] CH2Hg 1 Marvin 26.1 7 2026-09-18 -83726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -83727 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -83728 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -83736 SMILE C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H19O4 -1 Marvin 26.1 7 2026-09-18 -83736 InChI InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1 C13H19O4 -1 Marvin 26.1 7 2026-09-18 -83736 InChIKey PTOAZNZPJAHUEF-XHSYRHOGSA-M Marvin 26.1 7 2026-09-18 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CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -83767 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -83767 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -83777 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -83777 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -83777 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 -83783 SMILE 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C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -83793 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -83793 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 -83794 SMILE 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Marvin 26.1 7 2026-09-18 -83795 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -83795 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 -83797 SMILE C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -83797 InChI InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -83797 InChIKey HPKHSOHEPOWJGC-DQUFGQPPSA-M Marvin 26.1 7 2026-09-18 -83819 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -83819 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -83819 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-18 -83833 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -83834 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -83836 SMILE 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InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 C19H17O7 -1 Marvin 26.1 7 2026-09-18 -83859 InChIKey HCBHUSZRPOFQMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -83860 SMILE C[C@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -83860 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -83860 InChIKey CXUORUGFOXGJNY-NYJSJAOLSA-N Marvin 26.1 7 2026-09-18 -83861 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -83861 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -83861 InChIKey CXUORUGFOXGJNY-LUZKGJLSSA-N Marvin 26.1 7 2026-09-18 -83862 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H42O2 0 Marvin 26.1 7 2026-09-18 -83862 InChI InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O2 0 Marvin 26.1 7 2026-09-18 -83862 InChIKey BGGFPZPRXRJKGG-LUZKGJLSSA-N Marvin 26.1 7 2026-09-18 -83863 SMILE C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H42O2 0 Marvin 26.1 7 2026-09-18 -83863 InChI InChI=1S/C27H42O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16-19,22-25H,5-15H2,1-4H3/t18-,19+,22-,23+,24-,25-,26-,27+/m0/s1 C27H42O2 0 Marvin 26.1 7 2026-09-18 -83863 InChIKey BGGFPZPRXRJKGG-NYJSJAOLSA-N Marvin 26.1 7 2026-09-18 -83865 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 -83865 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -83865 InChIKey SQGZFRITSMYKRH-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -83866 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 -83898 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 -83898 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 -83898 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-18 -83900 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -83900 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -83900 InChIKey OJZCATPXPWFLHF-HPUCEMLMSA-F Marvin 26.1 7 2026-09-18 -83903 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -83903 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -83903 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 -83905 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 -83905 InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 -83905 InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-18 -83912 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -83912 InChI 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7 2026-09-18 -84196 SMILE OC([*])CC([O-])=O C3H4O3 -1 Marvin 26.1 7 2026-09-18 -84197 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -84197 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -84197 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84198 SMILE CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84198 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84198 InChIKey OXBHKMHNDGRDCZ-JIFARLPCSA-I Marvin 26.1 7 2026-09-18 -84201 SMILE CCCCCCC(O)CCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -84201 InChI InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -84201 InChIKey ULQISTXYYBZJSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84202 SMILE CCCCCCC(O)CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84202 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 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QFVWXEJCMKEMQT-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -84207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84207 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84207 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -84214 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC=C C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84214 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84214 InChIKey BDHWPVPKCWWQPF-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -84234 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C41H80NO8P 0 Marvin 26.1 7 2026-09-18 -84234 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-18 -84234 InChIKey LICSIKXBSOVGBP-VEAYGOGPSA-N Marvin 26.1 7 2026-09-18 -84235 SMILE CCCCCCC(CO)CCCC C12H26O 0 Marvin 26.1 7 2026-09-18 -84235 InChI InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 C12H26O 0 Marvin 26.1 7 2026-09-18 -84235 InChIKey XMVBHZBLHNOQON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84246 SMILE CCCCCCCC1=CC(O)=CC(=O)O1 C12H18O3 0 Marvin 26.1 7 2026-09-18 -84246 InChI InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3 C12H18O3 0 Marvin 26.1 7 2026-09-18 -84246 InChIKey DYBQTVWGTMHKLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84253 SMILE CCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C21H36O3 0 Marvin 26.1 7 2026-09-18 -84253 InChI InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3 C21H36O3 0 Marvin 26.1 7 2026-09-18 -84253 InChIKey KDKNUCFOXSPDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84255 SMILE CCCCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C23H40O3 0 Marvin 26.1 7 2026-09-18 -84255 InChI InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3 C23H40O3 0 Marvin 26.1 7 2026-09-18 -84255 InChIKey OQUNSAJGPYUYHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84268 SMILE CCCCCCCCC=O C9H18O 0 Marvin 26.1 7 2026-09-18 -84268 InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 C9H18O 0 Marvin 26.1 7 2026-09-18 -84268 InChIKey GYHFUZHODSMOHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84274 SMILE CCCCCCCCC\C=C\C([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-18 -84274 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1/b11-10+ C12H21O2 -1 Marvin 26.1 7 2026-09-18 -84274 InChIKey PAWGRNGPMLVJQH-ZHACJKMWSA-M Marvin 26.1 7 2026-09-18 -84299 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -84299 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -84299 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 -84300 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -84300 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -84300 InChIKey QZGYPUQNTDWNBR-XHYHITGYSA-N Marvin 26.1 7 2026-09-18 -84310 SMILE [NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C9H13NO4 0 Marvin 26.1 7 2026-09-18 -84310 InChI InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1 C9H13NO4 0 Marvin 26.1 7 2026-09-18 -84310 InChIKey KHVZXXWDPSCGEK-MGVQOFIGSA-N Marvin 26.1 7 2026-09-18 -84311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C12H17N2O5 -1 Marvin 26.1 7 2026-09-18 -84311 InChI InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/p-1/t5-,6-,7-,9+,10-/m0/s1 C12H17N2O5 -1 Marvin 26.1 7 2026-09-18 -84311 InChIKey XFOUAXMJRHNTOP-PFQXTLEHSA-M Marvin 26.1 7 2026-09-18 -84315 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C8H17N5O3 1 Marvin 26.1 7 2026-09-18 -84320 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 -84320 InChI InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/p-3/b4-3+/t7-,10-/m0/s1 C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 -84320 InChIKey JAGLEOBXISHNNM-BRUQVKLWSA-K Marvin 26.1 7 2026-09-18 -84321 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 -84321 InChI InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b5-4+/t7-,8-,11-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 -84321 InChIKey WSFQKSIBZODGPB-RWWNVWANSA-K Marvin 26.1 7 2026-09-18 -84322 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 -84322 InChI InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b4-3+/t8-,9-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-18 -84322 InChIKey MJPKMDAPFRGJGV-FBFNWGNUSA-K Marvin 26.1 7 2026-09-18 -84323 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H74O2 0 Marvin 26.1 7 2026-09-18 -84323 InChI InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H74O2 0 Marvin 26.1 7 2026-09-18 -84323 InChIKey HODJWNWCVNUPAQ-XDOSKZMUSA-N Marvin 26.1 7 2026-09-18 -84330 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=O)C([O-])=O C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 -84330 InChI InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 -84330 InChIKey FYPSRFSOOLJBNE-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 -84331 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 -84331 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 -84331 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L 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C25H43NO18 0 Marvin 26.1 7 2026-09-18 -84363 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 -84363 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 -84404 SMILE O[C@H]([*])[C@H](COP([O-])([O-])=O)NC([*])=O C4H6NO6P -2 Marvin 26.1 7 2026-09-18 -84410 SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2 1 Marvin 26.1 7 2026-09-18 -84417 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC C35H64O5 0 Marvin 26.1 7 2026-09-18 -84417 InChI InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1 C35H64O5 0 Marvin 26.1 7 2026-09-18 -84417 InChIKey HSQHRRHRYJNSOC-DWCRPSDDSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1 C34H65O8P -2 Marvin 26.1 7 2026-09-18 -84428 InChIKey SILURWCVERGITL-JGCGQSQUSA-L Marvin 26.1 7 2026-09-18 -84429 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O C38H73O8P -2 Marvin 26.1 7 2026-09-18 -84429 InChI InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1 C38H73O8P -2 Marvin 26.1 7 2026-09-18 -84429 InChIKey VEIHRUNGGHIRIO-PSXMRANNSA-L Marvin 26.1 7 2026-09-18 -84430 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C36H69O8P -2 Marvin 26.1 7 2026-09-18 -84430 InChI InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1 C36H69O8P -2 Marvin 26.1 7 2026-09-18 -84430 InChIKey RWBVHFWDPWKJJF-UUWRZZSWSA-L Marvin 26.1 7 2026-09-18 -84431 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O4 0 Marvin 26.1 7 2026-09-18 -84431 InChI InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+ C43H66O4 0 Marvin 26.1 7 2026-09-18 -84431 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-18 -84432 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C44H68O4 0 Marvin 26.1 7 2026-09-18 -84432 InChI InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H68O4 0 Marvin 26.1 7 2026-09-18 -84432 InChIKey PFIUSPPKANBDHQ-RJYQSXAYSA-N Marvin 26.1 7 2026-09-18 -84445 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3 0 Marvin 26.1 7 2026-09-18 -84450 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-18 -84450 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-18 -84450 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-18 -84452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-18 -84452 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-18 -84452 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-18 -84454 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-18 -84454 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-18 -84454 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-18 -84456 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 -84456 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 -84456 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-18 -84461 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75NO10P -1 Marvin 26.1 7 2026-09-18 -84461 InChI InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1 C43H75NO10P -1 Marvin 26.1 7 2026-09-18 -84461 InChIKey OKKIXHFYXNFPCT-XPFGEJOWSA-M Marvin 26.1 7 2026-09-18 -84462 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H45NO9P -1 Marvin 26.1 7 2026-09-18 -84462 InChI InChI=1S/C23H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h20-21,25H,2-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/t20-,21+/m1/s1 C23H45NO9P -1 Marvin 26.1 7 2026-09-18 -84462 InChIKey RBXXJOPBVLMRSZ-RTWAWAEBSA-M Marvin 26.1 7 2026-09-18 -84465 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6P 0 Marvin 26.1 7 2026-09-18 -84466 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -84466 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -84466 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-18 -84467 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H47NO9P -1 Marvin 26.1 7 2026-09-18 -84467 InChI InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1 C24H47NO9P -1 Marvin 26.1 7 2026-09-18 -84467 InChIKey ZPDQFUYPBVXUKS-YADHBBJMSA-M Marvin 26.1 7 2026-09-18 -84470 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C45H82NO8P 0 Marvin 26.1 7 2026-09-18 -84470 InChI InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1 C45H82NO8P 0 Marvin 26.1 7 2026-09-18 -84470 InChIKey MHUZXLUKTLNHIX-GUNPMBPGSA-N Marvin 26.1 7 2026-09-18 -84472 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 -84472 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37?,38-/m1/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 -84472 InChIKey PAZGBAOHGQRCBP-DDDNOICHSA-M Marvin 26.1 7 2026-09-18 -84475 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 -84475 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20?,21-/m1/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 -84475 InChIKey BVJSKAUUFXBDOB-BPGUCPLFSA-M Marvin 26.1 7 2026-09-18 -84481 SMILE [*]C(=O)NCCOC([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -84483 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC([*])=O)NC(C)=O C21H38NO4 0 Marvin 26.1 7 2026-09-18 -84489 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-18 -84489 InChI InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40H,3-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-21-,29-27-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-18 -84489 InChIKey PWFGSGJBCRORHV-DVHMRFIGSA-N Marvin 26.1 7 2026-09-18 -84490 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C22H46NO7P 0 Marvin 26.1 7 2026-09-18 -84490 InChI InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 -84490 InChIKey RVNBVQKDPQVSOY-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -84492 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 -84492 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 -84492 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 -84493 SMILE CC[*]C(O)=O C3H6O2 0 Marvin 26.1 7 2026-09-18 -84496 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C42H61O3 -1 Marvin 26.1 7 2026-09-18 -84496 InChI InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ C42H61O3 -1 Marvin 26.1 7 2026-09-18 -84496 InChIKey PEMFGDIFKKXFRG-PYHSYOTJSA-M Marvin 26.1 7 2026-09-18 -84497 SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 -84502 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-18 -84502 InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-18 -84502 InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-18 -84503 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-18 -84503 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-18 -84503 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-18 -84509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C41H62O 0 Marvin 26.1 7 2026-09-18 -84509 InChI InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 -84509 InChIKey CEOQUICSVHNIPJ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-18 -84510 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-18 -84510 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-18 -84510 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 -84511 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-18 -84511 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-18 -84511 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 -84515 SMILE OCC(O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-18 -84515 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6?/m1/s1 C6H14O8P -1 Marvin 26.1 7 2026-09-18 -84515 InChIKey LLCSXHMJULHSJN-LWOQYNTDSA-M Marvin 26.1 7 2026-09-18 -84516 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C41H62O2 0 Marvin 26.1 7 2026-09-18 -84516 InChI InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ C41H62O2 0 Marvin 26.1 7 2026-09-18 -84516 InChIKey OOYKEXOZUBWOSX-NFDZFSPWSA-N Marvin 26.1 7 2026-09-18 -84517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-18 -84517 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-18 -84517 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-18 -84518 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-18 -84518 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-18 -84518 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-18 -84521 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O2 0 Marvin 26.1 7 2026-09-18 -84521 InChI InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C42H64O2 0 Marvin 26.1 7 2026-09-18 -84521 InChIKey YWVPPRXIDDCHCQ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-18 -84522 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 -84522 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-18 -84522 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 -84528 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O3 0 Marvin 26.1 7 2026-09-18 -84528 InChI InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C42H64O3 0 Marvin 26.1 7 2026-09-18 -84528 InChIKey WEGXYVFDOLUULO-TUUMQRACSA-N Marvin 26.1 7 2026-09-18 -84529 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-18 -84529 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-18 -84529 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -84530 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O3 0 Marvin 26.1 7 2026-09-18 -84530 InChI InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ C43H66O3 0 Marvin 26.1 7 2026-09-18 -84530 InChIKey ROHKDMWQXDHLDY-HOHOQCMASA-N Marvin 26.1 7 2026-09-18 -84531 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-18 -84531 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-18 -84531 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -84536 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-18 -84536 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -84536 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -84537 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -84537 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -84537 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-18 -84539 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-18 -84539 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -84539 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 -84540 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -84540 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -84540 InChIKey FHKRUUVTZNTHKJ-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 -84541 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-18 -84541 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-18 -84541 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 -84542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-18 -84542 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-18 -84542 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-18 -84544 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-18 -84544 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H90O2 0 Marvin 26.1 7 2026-09-18 -84544 InChIKey WLKIROMWGYXJMA-UQUNHUMXSA-N Marvin 26.1 7 2026-09-18 -84546 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-18 -84546 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-18 -84546 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 -84547 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C66H98O2 0 Marvin 26.1 7 2026-09-18 -84547 InChI InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H98O2 0 Marvin 26.1 7 2026-09-18 -84547 InChIKey ZXHQKRGMWKZWGN-RYZSZPJESA-N Marvin 26.1 7 2026-09-18 -84548 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-18 -84548 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-18 -84548 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 -84550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C71H106O2 0 Marvin 26.1 7 2026-09-18 -84550 InChI InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H106O2 0 Marvin 26.1 7 2026-09-18 -84550 InChIKey FWFJGQGPMZXTLM-WPPIEQSHSA-N Marvin 26.1 7 2026-09-18 -84551 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-18 -84551 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-18 -84551 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 -84552 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C76H114O2 0 Marvin 26.1 7 2026-09-18 -84552 InChI InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H114O2 0 Marvin 26.1 7 2026-09-18 -84552 InChIKey ZLHYYDGAQJJTJL-HWRCDASFSA-N Marvin 26.1 7 2026-09-18 -84553 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-18 -84553 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-18 -84553 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 -84554 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -84554 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -84554 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -84559 SMILE COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O5 0 Marvin 26.1 7 2026-09-18 -84559 InChI InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3 C7H6N2O5 0 Marvin 26.1 7 2026-09-18 -84559 InChIKey CVYZVNVPQRKDLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84561 SMILE [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 -84561 InChI InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1 C6H3N2O5 -1 Marvin 26.1 7 2026-09-18 -84561 InChIKey UFBJCMHMOXMLKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84571 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -84571 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -84571 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -84572 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -84572 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -84572 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-18 -84587 SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 -84588 SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 -84589 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -84589 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -84589 InChIKey HYFMSAFINFJTFH-SQJNGSNISA-M Marvin 26.1 7 2026-09-18 -84590 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -84590 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -84590 InChIKey UZUUQCBCWDBYCG-QOJAKXPESA-M Marvin 26.1 7 2026-09-18 -84602 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -84602 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -84602 InChIKey WURMRKUXTPWSRM-GNZYJLLNSA-K Marvin 26.1 7 2026-09-18 -84603 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -84603 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -84603 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-18 -84634 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-18 -84634 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-18 -84634 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 -84644 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-18 -84644 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-18 -84644 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -84645 SMILE CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C27H53NO4 0 Marvin 26.1 7 2026-09-18 -84645 InChI InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/t25-/m1/s1 C27H53NO4 0 Marvin 26.1 7 2026-09-18 -84645 InChIKey SVJLJQBGUITFLI-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -84647 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 -84647 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/b9-8-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 -84647 InChIKey ABVVZYXTZLEOHP-OLHLWXQYSA-N Marvin 26.1 7 2026-09-18 -84649 SMILE CCCCCCCC\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-18 -84649 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-18 -84649 InChIKey NNCBVXBBLABOCB-SYGIOELKSA-N Marvin 26.1 7 2026-09-18 -84650 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84650 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84650 InChIKey MRVDZOHJMLTLHJ-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 -84651 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-18 -84651 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-18 -84651 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-18 -84654 SMILE CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C18H35NO4 0 Marvin 26.1 7 2026-09-18 -84654 InChI 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CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C42H80NO8 -1 Marvin 26.1 7 2026-09-18 -84720 InChI InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1 C42H80NO8 -1 Marvin 26.1 7 2026-09-18 -84720 InChIKey YMYQEDCYNANIPI-NMJNODIHSA-M Marvin 26.1 7 2026-09-18 -84728 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 -84728 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 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InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/p-1/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H78NO8 -1 Marvin 26.1 7 2026-09-18 -84783 InChIKey BLGKYYVFGMKTEZ-VEZWYSRTSA-M Marvin 26.1 7 2026-09-18 -84786 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC C42H78NO8P 0 Marvin 26.1 7 2026-09-18 -84786 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/b16-14-,21-20-,27-25-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-18 -84786 InChIKey CNNSEHUKQJCGTE-UPPWDXJYSA-N Marvin 26.1 7 2026-09-18 -84788 SMILE C\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84788 InChI InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84788 InChIKey OUDBPEVXTMAWSG-VUJIAKIYSA-I Marvin 26.1 7 2026-09-18 -84789 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H78NO8P 0 Marvin 26.1 7 2026-09-18 -84789 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-18 -84789 InChIKey JMAYDGBZRHQJAT-QWFQJEORSA-N Marvin 26.1 7 2026-09-18 -84790 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84790 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84790 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 -84791 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84791 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,21-22,30-32,36-38,42,53-54H,4,7,10,13,16,19-20,23-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,22-21+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84791 InChIKey SMXVAIMPVOMQLT-OBGVZRINSA-I Marvin 26.1 7 2026-09-18 -84793 SMILE CCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84793 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84793 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-18 -84813 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -84813 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -84813 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -84822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -84822 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -84822 InChIKey FORFDCPQKJHEBF-VPUSDGANSA-N Marvin 26.1 7 2026-09-18 -84824 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -84834 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-18 -84834 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-18 -84834 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -84838 SMILE CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 -84838 InChI InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-18 -84838 InChIKey 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CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C16H31NO4 0 Marvin 26.1 7 2026-09-18 -84843 InChI InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/t13?,14-/m1/s1 C16H31NO4 0 Marvin 26.1 7 2026-09-18 -84843 InChIKey QBYXBONNCVATNQ-ARLHGKGLSA-N Marvin 26.1 7 2026-09-18 -84847 SMILE CC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84847 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -84847 InChIKey GPXWBKWDXPBLKS-LNSOOWQSSA-I Marvin 26.1 7 2026-09-18 -84850 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -84850 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -84850 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -84866 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -84866 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -84866 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 -84879 SMILE N=O HNO 0 Marvin 26.1 7 2026-09-18 -84879 InChI InChI=1S/HNO/c1-2/h1H HNO 0 Marvin 26.1 7 2026-09-18 -84879 InChIKey ODUCDPQEXGNKDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84886 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 -84886 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 -84886 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 -84897 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-18 -84897 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-18 -84897 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84898 SMILE C\C=C\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H19NO4 0 Marvin 26.1 7 2026-09-18 -84898 InChI InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m1/s1 C11H19NO4 0 Marvin 26.1 7 2026-09-18 -84898 InChIKey HQDBMDGXEZLSNK-VUHVRTRXSA-N Marvin 26.1 7 2026-09-18 -84900 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-18 -84900 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-18 -84900 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84904 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84904 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84904 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-18 -84912 SMILE CC(C)[C@H](N=C([O-])[C@H](C[NH3+])N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 -84912 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 -84912 InChIKey BQMJFERCSPVSGR-RULNZFCNSA-K Marvin 26.1 7 2026-09-18 -84913 SMILE [NH3+]C[C@H](N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -84913 InChI InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -84913 InChIKey NEROFFUGAIRXGM-PZGQECOJSA-L Marvin 26.1 7 2026-09-18 -84921 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -84921 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -84921 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -84932 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-18 -84932 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 -84932 InChIKey XIRNKXNNONJFQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84934 SMILE CCCCCC\C=C/CCCCCCCC(=O)OCC C18H34O2 0 Marvin 26.1 7 2026-09-18 -84934 InChI InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9- C18H34O2 0 Marvin 26.1 7 2026-09-18 -84934 InChIKey JELGPLUONQGOHF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -84936 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC C20H40O2 0 Marvin 26.1 7 2026-09-18 -84936 InChI InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 C20H40O2 0 Marvin 26.1 7 2026-09-18 -84936 InChIKey MVLVMROFTAUDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84940 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC C20H38O2 0 Marvin 26.1 7 2026-09-18 -84940 InChI InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- C20H38O2 0 Marvin 26.1 7 2026-09-18 -84940 InChIKey LVGKNOAMLMIIKO-QXMHVHEDSA-N Marvin 26.1 7 2026-09-18 -84947 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 -84948 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*] C33H54N7O17P3S -3 Marvin 26.1 7 2026-09-18 -84949 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 -84952 SMILE CN1[C@H]2CN3C4=C(C(COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -84952 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -84952 InChIKey SSPKMGDJOCSPSC-ALMAFIPMSA-L Marvin 26.1 7 2026-09-18 -84955 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C(C2COC([O-])=N)C(=O)C([O-])=C(C)C1=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -84955 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -84955 InChIKey WXARXUKKMUUSGN-ICJNJQFQSA-L Marvin 26.1 7 2026-09-18 -84962 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-18 -84962 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 C29H50O3 0 Marvin 26.1 7 2026-09-18 -84962 InChIKey URYLCCKXLNXSRS-XIRVVSDESA-N Marvin 26.1 7 2026-09-18 -84963 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O3 0 Marvin 26.1 7 2026-09-18 -84963 InChI InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 -84963 InChIKey QNBPVJMQPAQXML-WQSDRKHBSA-N Marvin 26.1 7 2026-09-18 -84966 SMILE CC(C)=CC(=O)CC(=C)C=C C10H14O 0 Marvin 26.1 7 2026-09-18 -84966 InChI InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -84966 InChIKey RPDIIOSMVGHNKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -84968 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -84968 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-18 -84968 InChIKey SZPQTEWIRPXBTC-LNNNXZRXSA-K Marvin 26.1 7 2026-09-18 -84969 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H74O2 0 Marvin 26.1 7 2026-09-18 -84969 InChI InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H74O2 0 Marvin 26.1 7 2026-09-18 -84969 InChIKey XZFUGMCJZFRBKF-BDJFIEMMSA-N Marvin 26.1 7 2026-09-18 -84970 SMILE CC(C)=C[C@H](O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-18 -84970 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -84970 InChIKey NHMKYUHMPXBMFI-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -84973 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6P -2 Marvin 26.1 7 2026-09-18 -84975 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-18 -84975 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-18 -84975 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-18 -84990 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5 -1 Marvin 26.1 7 2026-09-18 -84994 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -84994 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -84994 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-18 -84995 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 -84995 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 -84995 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-18 -84996 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84996 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -84996 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -85006 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-18 -85006 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-18 -85006 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-18 -85007 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -85007 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -85007 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-18 -85008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -85008 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -85008 InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-18 -85014 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-18 -85014 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-18 -85014 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85027 SMILE [O-]P([O-])(=O)O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 -85033 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-18 -85033 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-18 -85033 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85035 SMILE [CH3].[Co++] CH3Co 2 Marvin 26.1 7 2026-09-18 -85035 InChI InChI=1S/CH3.Co/h1H3;/q;+2 CH3Co 2 Marvin 26.1 7 2026-09-18 -85035 InChIKey YMTZLGGIBUNCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85072 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -85072 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -85072 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-18 -85090 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85090 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85090 InChIKey PHIGJHMEMQBUMA-MHBLKGGESA-I Marvin 26.1 7 2026-09-18 -85091 SMILE CCCCC\C=C/C\C=C/C\C=C/CC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85091 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85091 InChIKey VEOYVBZJFWTPAJ-AKGIYQAYSA-I Marvin 26.1 7 2026-09-18 -85097 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85099 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC[*] C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85101 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85108 SMILE CC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85108 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85108 InChIKey XMHCCMXYCWOYHF-GRQFGQEHSA-I Marvin 26.1 7 2026-09-18 -85110 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -85130 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-18 -85130 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-18 -85130 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85134 SMILE CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O6P -3 Marvin 26.1 7 2026-09-18 -85134 InChI InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3 C18H34O6P -3 Marvin 26.1 7 2026-09-18 -85134 InChIKey QZULXZYUVCCXJM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -85137 SMILE CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-18 -85137 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+ C18H32O6P -3 Marvin 26.1 7 2026-09-18 -85137 InChIKey UJCSYVRPPFDKQR-FMIVXFBMSA-K Marvin 26.1 7 2026-09-18 -85141 SMILE CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-18 -85141 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9- C18H32O6P -3 Marvin 26.1 7 2026-09-18 -85141 InChIKey UJCSYVRPPFDKQR-XFXZXTDPSA-K Marvin 26.1 7 2026-09-18 -85150 SMILE CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85150 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9- C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85150 InChIKey WBHHMMIMDMUBKC-XFXZXTDPSA-M Marvin 26.1 7 2026-09-18 -85152 SMILE CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85152 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9+ C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85152 InChIKey WBHHMMIMDMUBKC-FMIVXFBMSA-M Marvin 26.1 7 2026-09-18 -85165 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O8 0 Marvin 26.1 7 2026-09-18 -85165 InChI InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O8 0 Marvin 26.1 7 2026-09-18 -85165 InChIKey CSMKZOGJSGGURC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-18 -85166 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-18 -85166 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 -85166 InChIKey XWDRGTGPJCBPGC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-18 -85171 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH3+])[C@H](O)[*] C8H21N2O5P 1 Marvin 26.1 7 2026-09-18 -85173 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -85173 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -85173 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 -85174 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=NCCO)[C@@H](O)CC1=O C22H36NO5 -1 Marvin 26.1 7 2026-09-18 -85174 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-18 -85174 InChIKey KEYDJKSQFDUAGF-YIRKRNQHSA-M Marvin 26.1 7 2026-09-18 -85175 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H38NO5 -1 Marvin 26.1 7 2026-09-18 -85175 InChI InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-,21-/m0/s1 C22H38NO5 -1 Marvin 26.1 7 2026-09-18 -85175 InChIKey XCVCLIRZZCGEMU-WMTHMIERSA-M Marvin 26.1 7 2026-09-18 -85189 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3 1 Marvin 26.1 7 2026-09-18 -85195 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85195 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -85195 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -85197 SMILE CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -85197 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -85197 InChIKey VACHUYIREGFMSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -85198 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H66NO3 -1 Marvin 26.1 7 2026-09-18 -85198 InChI InChI=1S/C38H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,31,33,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-30,32,34-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-,33-31+/t36-,37+/m0/s1 C38H66NO3 -1 Marvin 26.1 7 2026-09-18 -85198 InChIKey JFUBEVZVSISOGF-DNLSVOTPSA-M Marvin 26.1 7 2026-09-18 -85204 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -85204 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/p-1/b18-17-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -85204 InChIKey ATGQXSBKTQANOH-UWVGARPKSA-M Marvin 26.1 7 2026-09-18 -85206 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO3 -1 Marvin 26.1 7 2026-09-18 -85206 InChI InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1 C38H68NO3 -1 Marvin 26.1 7 2026-09-18 -85206 InChIKey NXKPWQUXGKASPM-AJIQFNDCSA-M Marvin 26.1 7 2026-09-18 -85207 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO4 -1 Marvin 26.1 7 2026-09-18 -85207 InChI InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35-36,38,40-41,43H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1 C38H68NO4 -1 Marvin 26.1 7 2026-09-18 -85207 InChIKey MYFWOINCQDEQRM-RGSGCEEESA-M Marvin 26.1 7 2026-09-18 -85216 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 -85217 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C39H74NO8P -2 Marvin 26.1 7 2026-09-18 -85217 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-2/b18-17-/t37-/m1/s1 C39H74NO8P -2 Marvin 26.1 7 2026-09-18 -85217 InChIKey VSRSTHVWSWNJCC-OTMQOFQLSA-L Marvin 26.1 7 2026-09-18 -85219 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C41H78NO8P -2 Marvin 26.1 7 2026-09-18 -85219 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b20-18-/t39-/m1/s1 C41H78NO8P -2 Marvin 26.1 7 2026-09-18 -85219 InChIKey LIPZZWCCANYPKE-DJEJVYNPSA-L Marvin 26.1 7 2026-09-18 -85220 SMILE CSCC[C@@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -85220 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -85220 InChIKey XUYPXLNMDZIRQH-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -85221 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P -2 Marvin 26.1 7 2026-09-18 -85221 InChI InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b21-18-/t41-/m1/s1 C43H82NO8P -2 Marvin 26.1 7 2026-09-18 -85221 InChIKey FPTSLKCBYZXNAK-JHWHEROUSA-L Marvin 26.1 7 2026-09-18 -85222 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H76NO8P -2 Marvin 26.1 7 2026-09-18 -85222 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b19-17-,20-18-/t39-/m1/s1 C41H76NO8P -2 Marvin 26.1 7 2026-09-18 -85222 InChIKey UQJFAJZAVYKPEN-NYVOMTAGSA-L Marvin 26.1 7 2026-09-18 -85223 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H74NO8P -2 Marvin 26.1 7 2026-09-18 -85223 InChI InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 C43H74NO8P -2 Marvin 26.1 7 2026-09-18 -85223 InChIKey BDNHSOIDIOSPIQ-ZRVIQYDLSA-L Marvin 26.1 7 2026-09-18 -85225 SMILE OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O C6H12NO7P -1 Marvin 26.1 7 2026-09-18 -85226 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-18 -85226 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-18 -85226 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 -85227 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-18 -85227 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-18 -85227 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 -85228 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H50NO7P -2 Marvin 26.1 7 2026-09-18 -85228 InChI InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/p-2/t24-/m1/s1 C25H50NO7P -2 Marvin 26.1 7 2026-09-18 -85228 InChIKey PWCYQOOJUCZCAO-XMMPIXPASA-L Marvin 26.1 7 2026-09-18 -85229 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-18 -85229 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-18 -85229 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-18 -85230 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-18 -85230 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-18 -85230 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-18 -85231 SMILE CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O7P -2 Marvin 26.1 7 2026-09-18 -85231 InChI InChI=1S/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,40H,3-10,12,14-16,21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,20-18-,24-22-,30-28-/t40-/m1/s1 C41H71O7P -2 Marvin 26.1 7 2026-09-18 -85231 InChIKey XXNDXYPDJRWJNS-WQOZCSOVSA-L Marvin 26.1 7 2026-09-18 -85232 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-18 -85232 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 -85232 InChIKey AWSHXGOINMVSGP-LJAYCTNTSA-N Marvin 26.1 7 2026-09-18 -85236 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -85236 InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -85236 InChIKey VHRUMKCAEVRUBK-GODQJPCRSA-M Marvin 26.1 7 2026-09-18 -85238 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O C23H34O5 0 Marvin 26.1 7 2026-09-18 -85238 InChI InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6+,21-13+/t19-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 -85238 InChIKey JGKIBUMNHSZUSL-SLDNAQRASA-N Marvin 26.1 7 2026-09-18 -85241 SMILE CCCCCCCC(=O)OCC(O)CO C11H22O4 0 Marvin 26.1 7 2026-09-18 -85241 InChI InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3 C11H22O4 0 Marvin 26.1 7 2026-09-18 -85241 InChIKey GHBFNMLVSPCDGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85250 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C27H42NO7P -2 Marvin 26.1 7 2026-09-18 -85250 InChI InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1 C27H42NO7P -2 Marvin 26.1 7 2026-09-18 -85250 InChIKey YLEKZMUIJDSEKO-PAUXXPOVSA-L Marvin 26.1 7 2026-09-18 -85252 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=NCCO C24H37NO2 0 Marvin 26.1 7 2026-09-18 -85252 InChI InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C24H37NO2 0 Marvin 26.1 7 2026-09-18 -85252 InChIKey GEEHOLRSGZPBSM-KUBAVDMBSA-N Marvin 26.1 7 2026-09-18 -85253 SMILE CCCCCCCCCCCCCCCCCCCC(O)=NCCO C22H45NO2 0 Marvin 26.1 7 2026-09-18 -85253 InChI InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25) C22H45NO2 0 Marvin 26.1 7 2026-09-18 -85253 InChIKey AUJVQJHODMISJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85261 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC C30H61NO3 0 Marvin 26.1 7 2026-09-18 -85261 InChI InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1 C30H61NO3 0 Marvin 26.1 7 2026-09-18 -85261 InChIKey UHWYQXNZIBLESO-URLMMPGGSA-N Marvin 26.1 7 2026-09-18 -85262 SMILE CCCCCCCCCCCCCC(O)=NCCO C16H33NO2 0 Marvin 26.1 7 2026-09-18 -85262 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19) C16H33NO2 0 Marvin 26.1 7 2026-09-18 -85262 InChIKey JHIXEZNTXMFXEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85263 SMILE CCCCCCCCCCCC(O)=NCCO C14H29NO2 0 Marvin 26.1 7 2026-09-18 -85263 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17) C14H29NO2 0 Marvin 26.1 7 2026-09-18 -85263 InChIKey QZXSMBBFBXPQHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85268 SMILE CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85268 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85268 InChIKey BSDNSNWHAZZYHM-KMYHARBQSA-I Marvin 26.1 7 2026-09-18 -85271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 -85271 InChI InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-9/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 -85271 InChIKey FEIRMQZKCHCJCZ-OIPVZEHTSA-E Marvin 26.1 7 2026-09-18 -85275 SMILE CCC1=C(C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])[C@H](C)\C\4=C/C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -85275 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -85275 InChIKey XAVVMXGLKJSJDU-GQEYZBMCSA-K Marvin 26.1 7 2026-09-18 -85276 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\C1=[NH+]\C(=C/c2[nH]c(C[C@H]3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 -85276 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,27-14-,29-15-/t19-,26-/m1/s1 C33H36N4O6 -2 Marvin 26.1 7 2026-09-18 -85276 InChIKey CNEWLWMGPFUJPG-JCEXRVCVSA-L Marvin 26.1 7 2026-09-18 -85277 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C61H106NO9P -2 Marvin 26.1 7 2026-09-18 -85277 InChI InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/p-2/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1 C61H106NO9P -2 Marvin 26.1 7 2026-09-18 -85277 InChIKey WDNUSSOPDWPIPF-ANDZTLMQSA-L Marvin 26.1 7 2026-09-18 -85278 SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 -85278 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -85278 InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-18 -85279 SMILE C[C@H](SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -85280 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -85284 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H73NO3 0 Marvin 26.1 7 2026-09-18 -85284 InChI InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,31,33,36-37,40-41H,3-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b18-17-,33-31+/t36-,37+/m0/s1 C38H73NO3 0 Marvin 26.1 7 2026-09-18 -85284 InChIKey VJSANVIMIYPTLW-XXGFTFAKSA-N Marvin 26.1 7 2026-09-18 -85285 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H75NO3 0 Marvin 26.1 7 2026-09-18 -85285 InChI InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,39,42)/b18-17-/t36-,37+/m0/s1 C38H75NO3 0 Marvin 26.1 7 2026-09-18 -85285 InChIKey PULBITQLTXYVQX-FMECKOKGSA-N Marvin 26.1 7 2026-09-18 -85286 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCC\C=C/CCCCCCCC C38H74NO4 -1 Marvin 26.1 7 2026-09-18 -85286 InChI InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/p-1/b18-17-/t35-,36+,38-/m0/s1 C38H74NO4 -1 Marvin 26.1 7 2026-09-18 -85286 InChIKey UEUNBXJMEZPARB-AFKJKPLPSA-M Marvin 26.1 7 2026-09-18 -85288 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(C[C@@H]3NC(=O)C(C)=C3[C@@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -85291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H108NO9P -2 Marvin 26.1 7 2026-09-18 -85291 InChI InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b28-25-,29-26-,30-27-/t56-/m1/s1 C59H108NO9P -2 Marvin 26.1 7 2026-09-18 -85291 InChIKey FKSBBLIERCUNPB-WTZXFCJFSA-L Marvin 26.1 7 2026-09-18 -85292 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H110NO9P -2 Marvin 26.1 7 2026-09-18 -85292 InChI InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b29-26-,30-27-/t56-/m1/s1 C59H110NO9P -2 Marvin 26.1 7 2026-09-18 -85292 InChIKey GNAPJEPSPJZGSJ-WJOAKYJCSA-L Marvin 26.1 7 2026-09-18 -85293 SMILE CCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-18 -85293 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b26-24-,27-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-18 -85293 InChIKey ODIMKKAAMGFUTD-FVKUMAIZSA-L Marvin 26.1 7 2026-09-18 -85294 SMILE CCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C53H98NO9P -2 Marvin 26.1 7 2026-09-18 -85294 InChI InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/b25-23-,26-24-/t50-/m1/s1 C53H98NO9P -2 Marvin 26.1 7 2026-09-18 -85294 InChIKey GPXQYXMZUPIJMH-XWGUCVLRSA-L Marvin 26.1 7 2026-09-18 -85295 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C49H90NO9P -2 Marvin 26.1 7 2026-09-18 -85295 InChI InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/p-2/b18-16-,23-22-/t46-/m1/s1 C49H90NO9P -2 Marvin 26.1 7 2026-09-18 -85295 InChIKey CRESRYICDIWDAA-WAKCMLBPSA-L Marvin 26.1 7 2026-09-18 -85296 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H86NO9P -2 Marvin 26.1 7 2026-09-18 -85296 InChI InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/p-2/b17-15-,22-21-/t44-/m1/s1 C47H86NO9P -2 Marvin 26.1 7 2026-09-18 -85296 InChIKey CWPRYKPQPOWVHW-CKEWFYKPSA-L Marvin 26.1 7 2026-09-18 -85297 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H82NO9P -2 Marvin 26.1 7 2026-09-18 -85297 InChI InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/p-2/b16-14-,21-20-/t42-/m1/s1 C45H82NO9P -2 Marvin 26.1 7 2026-09-18 -85297 InChIKey YJVXUQCRPJIOON-UXSLIEDSSA-L Marvin 26.1 7 2026-09-18 -85298 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO9P -2 Marvin 26.1 7 2026-09-18 -85298 InChI InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/p-2/b15-13-,20-19-/t40-/m1/s1 C43H78NO9P -2 Marvin 26.1 7 2026-09-18 -85298 InChIKey QJTZZBJSNNHONP-LYJZGNKWSA-L Marvin 26.1 7 2026-09-18 -85299 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-18 -85299 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-18 -85299 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85301 SMILE CCCCCCCCCC(O)=NCCO C12H25NO2 0 Marvin 26.1 7 2026-09-18 -85301 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15) C12H25NO2 0 Marvin 26.1 7 2026-09-18 -85301 InChIKey LMVSBYPDMNAXPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85302 SMILE CCCCCCCC(O)=NCCO C10H21NO2 0 Marvin 26.1 7 2026-09-18 -85302 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13) C10H21NO2 0 Marvin 26.1 7 2026-09-18 -85302 InChIKey GSILMNFJLONLCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85303 SMILE CCCCCC(O)=NCCO C8H17NO2 0 Marvin 26.1 7 2026-09-18 -85303 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-8(11)9-6-7-10/h10H,2-7H2,1H3,(H,9,11) C8H17NO2 0 Marvin 26.1 7 2026-09-18 -85303 InChIKey HVVJCLNYMSTOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85304 SMILE CCCC(O)=NCCO C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85304 InChI InChI=1S/C6H13NO2/c1-2-3-6(9)7-4-5-8/h8H,2-5H2,1H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85304 InChIKey ZWHVMTQUUANYQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85305 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1CC1=N\C(=C/c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -85306 SMILE CC[C@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85306 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85306 InChIKey AGPKZVBTJJNPAG-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -85312 SMILE O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -85312 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -85312 InChIKey AEMOLEFTQBMNLQ-DTEWXJGMSA-M Marvin 26.1 7 2026-09-18 -85313 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -85313 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -85313 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 -85316 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -85316 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -85316 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-18 -85317 SMILE O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -85317 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -85317 InChIKey XECPAIJNBXCOBO-LKELSTGYSA-M Marvin 26.1 7 2026-09-18 -85329 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -85329 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -85329 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 -85334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-18 -85334 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b19-16-,26-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-18 -85334 InChIKey FYGZHQXBEOHSAS-WGAYFDSDSA-L Marvin 26.1 7 2026-09-18 -85335 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC C37H72NO8P -2 Marvin 26.1 7 2026-09-18 -85335 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/p-2/t35-/m1/s1 C37H72NO8P -2 Marvin 26.1 7 2026-09-18 -85335 InChIKey VXNFVSFEDKCAHO-PGUFJCEWSA-L Marvin 26.1 7 2026-09-18 -85336 SMILE O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -85336 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -85336 InChIKey XECPAIJNBXCOBO-MMPJQOAZSA-M Marvin 26.1 7 2026-09-18 -85338 SMILE CC[C@@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85338 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -85338 InChIKey AGPKZVBTJJNPAG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 -85339 SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 -85342 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -85342 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-18 -85342 InChIKey QXHVLVSULWMTCV-DICZBTHZSA-I Marvin 26.1 7 2026-09-18 -85349 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85349 InChI InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-3/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1 C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85349 InChIKey MXWMCLVKMTUATQ-UMHKXKCNSA-K Marvin 26.1 7 2026-09-18 -85350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85350 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85350 InChIKey GMBXECXXNMMIAN-BVUIXUOUSA-K Marvin 26.1 7 2026-09-18 -85351 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85351 InChI InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1 C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85351 InChIKey LTDVFLAQFCZSPM-VWUSBWSOSA-K Marvin 26.1 7 2026-09-18 -85352 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85352 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85352 InChIKey SNJNNEXFHIDAJU-MIHVACCRSA-K Marvin 26.1 7 2026-09-18 -85353 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85353 InChI InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h18,20,35-36,40-41,45-47,54-55H,3-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85353 InChIKey BZFPCBWCAKHOFP-ABELOIHJSA-K Marvin 26.1 7 2026-09-18 -85354 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85354 InChI InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1 C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85354 InChIKey RNRRBCONAMXMKQ-KQXXVMTCSA-K Marvin 26.1 7 2026-09-18 -85355 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85355 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85355 InChIKey ZANLCKMSXQYNAA-YKWHDRSBSA-K Marvin 26.1 7 2026-09-18 -85356 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85356 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -85356 InChIKey WVVFFOKRFKIBHD-RFROFZNGSA-K Marvin 26.1 7 2026-09-18 -85375 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(C)O C20H38NO6P -2 Marvin 26.1 7 2026-09-18 -85375 InChI InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/b16-15+/t19-,20+/m0/s1 C20H38NO6P -2 Marvin 26.1 7 2026-09-18 -85375 InChIKey HWPZKJVGDYNEAW-QUDYQQOWSA-L Marvin 26.1 7 2026-09-18 -85376 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCC C26H50NO6P -2 Marvin 26.1 7 2026-09-18 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C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-18 -85404 InChI InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-18 -85404 InChIKey QNOIWONXQXNHSB-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 -85405 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -85405 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -85405 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 -85413 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -85413 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -85413 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -85414 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 -85414 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 -85414 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -85415 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85415 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85415 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-18 -85417 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -85417 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -85417 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 -85420 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -85420 InChI InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -85420 InChIKey CABXGBMKSVRWOG-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -85421 SMILE C[C@@H](CO)N=C([O-])CC[C@H]([NH3+])C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 -85421 InChI InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 -85421 InChIKey JJWXGBABENFUNJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -85422 SMILE C[C@H]([NH3+])CO C3H10NO 1 Marvin 26.1 7 2026-09-18 -85422 InChI InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -85422 InChIKey BKMMTJMQCTUHRP-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -85426 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-18 -85426 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-18 -85426 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85427 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC C51H96O6 0 Marvin 26.1 7 2026-09-18 -85427 InChI InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,48H,4-18,20-21,23-47H2,1-3H3/b22-19-/t48-/m0/s1 C51H96O6 0 Marvin 26.1 7 2026-09-18 -85427 InChIKey FEKLSEFRUGWUOS-DLOIZKPKSA-N Marvin 26.1 7 2026-09-18 -85428 SMILE O[C@H]1CCN([*])[C@@H]1C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 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SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=NC12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C2NC(=CC4=[NH+]C(=C3)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)C(CC([O-])=O)=C2CCC([O-])=O)=N1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -85471 InChI InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24,45H,5-14,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -85471 InChIKey ZBRLQAAXGLLNEL-AJSUAYSOSA-H Marvin 26.1 7 2026-09-18 -85474 SMILE CCCCCCCCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O4 0 Marvin 26.1 7 2026-09-18 -85474 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-15,19-20H,2-12H2,1H3 C18H30O4 0 Marvin 26.1 7 2026-09-18 -85474 InChIKey ICCRUNGFVSMBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85475 SMILE CCCCCCC(O)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C22H38O4 0 Marvin 26.1 7 2026-09-18 -85475 InChI InChI=1S/C22H38O4/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21-17-20(24)18-22(25)26-21/h17-19,23-24H,2-16H2,1H3 C22H38O4 0 Marvin 26.1 7 2026-09-18 -85475 InChIKey FXHJVZHVWWRDAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85477 SMILE OCCCCCCCCCCCCCCCC1=CC(O)=CC(=O)O1 C20H34O4 0 Marvin 26.1 7 2026-09-18 -85477 InChI InChI=1S/C20H34O4/c21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-16-18(22)17-20(23)24-19/h16-17,21-22H,1-15H2 C20H34O4 0 Marvin 26.1 7 2026-09-18 -85477 InChIKey UWPPNOFBMOEQQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85479 SMILE OC1=CC(=O)OC(CCCCCCCC=C)=C1 C14H20O3 0 Marvin 26.1 7 2026-09-18 -85479 InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h2,10-11,15H,1,3-9H2 C14H20O3 0 Marvin 26.1 7 2026-09-18 -85479 InChIKey XLSXODSZWDBYLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -85481 SMILE 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InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -85549 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 -85550 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -85550 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -85550 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-18 -85551 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 -85551 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 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InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1 C30H46N5O4 1 Marvin 26.1 7 2026-09-18 -85603 InChIKey QPSHCYXDFVVWPO-WAHYGVONSA-O Marvin 26.1 7 2026-09-18 -85606 SMILE CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -85606 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -85606 InChIKey JQZPXWYLEQDBGH-INEUFUBQSA-L Marvin 26.1 7 2026-09-18 -85621 SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 -85635 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85635 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85635 InChIKey ATRNZOYKSNPPBF-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 -85636 SMILE CCCCCCCCCCCC[C@@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85636 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85636 InChIKey JYZJYKOZGGEXSX-CYBMUJFWSA-M Marvin 26.1 7 2026-09-18 -85637 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85637 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -85637 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -85638 SMILE OC(=O)C[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -85640 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85640 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85640 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-18 -85643 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O C18H21N4O16P2 -2 Marvin 26.1 7 2026-09-18 -85644 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O10P2 -2 Marvin 26.1 7 2026-09-18 -85650 SMILE CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85650 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85650 InChIKey DPUUFYYTSHLORL-WXGQEAQZSA-I Marvin 26.1 7 2026-09-18 -85651 SMILE CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85651 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,15-16,26-28,32-34,38,49-50H,4-8,11-14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,16-15-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85651 InChIKey VTJGGNDOWCBWNL-KYUZCJPVSA-I Marvin 26.1 7 2026-09-18 -85652 SMILE CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85652 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85652 InChIKey CCXRORMFBWAKRG-ZUEKQOMQSA-I Marvin 26.1 7 2026-09-18 -85655 SMILE CCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85655 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85655 InChIKey VCVDAYMNOMYZHZ-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 -85674 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 -85674 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 -85674 InChIKey CNWPIIOQKZNXBB-VCVMUKOKSA-M Marvin 26.1 7 2026-09-18 -85676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccccc1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85676 InChI InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85676 InChIKey HYSDRCZPYSOWME-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -85679 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80NO8P 0 Marvin 26.1 7 2026-09-18 -85679 InChI InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1 C42H80NO8P 0 Marvin 26.1 7 2026-09-18 -85679 InChIKey LPXFOQGBESUDAX-NLEYBKGJSA-N Marvin 26.1 7 2026-09-18 -85680 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-18 -85680 InChI InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-18 -85680 InChIKey XHPZRQBHFOVLEJ-UNUIOPIBSA-N Marvin 26.1 7 2026-09-18 -85778 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -85778 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -85778 InChIKey CZDKQKOAHAICSF-JSAMMMMSSA-N Marvin 26.1 7 2026-09-18 -85779 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -85779 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -85779 InChIKey NEITZYUKMAAGFE-DNPWHXEXSA-N Marvin 26.1 7 2026-09-18 -85785 SMILE Nc1c(Cl)cccc1-c1cc[nH]c1 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 -85785 InChI InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C10H9ClN2 0 Marvin 26.1 7 2026-09-18 -85785 InChIKey VLWKKIHFPGKVHZ-UHFFFAOYSA-N Marvin 26.1 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C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C51H84O22 0 Marvin 26.1 7 2026-09-18 -8588 InChI InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C51H84O22 0 Marvin 26.1 7 2026-09-18 -8588 InChIKey LVTJOONKWUXEFR-UEZXSUPNSA-N Marvin 26.1 7 2026-09-18 -85895 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 -85895 InChI 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CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -85926 SMILE C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85926 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85926 InChIKey HIHIIKWURVKNRP-CTCHSOFBSA-I Marvin 26.1 7 2026-09-18 -85927 SMILE C\C=C\CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85927 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -85927 InChIKey HIHIIKWURVKNRP-JVUDVJARSA-I Marvin 26.1 7 2026-09-18 -85936 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 -85936 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 -85936 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-18 -85951 SMILE CCCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 -85953 SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 -85958 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3 -1 Marvin 26.1 7 2026-09-18 -85959 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](O[*])[C@H]1OC C23H30N10O17P3 -2 Marvin 26.1 7 2026-09-18 -85985 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 -85985 InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 -85985 InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-18 -85986 SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 -85986 InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 -85986 InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 -85987 SMILE OC[C@@H](O)[C@H]1O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 -85987 InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 -85987 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-18 -86013 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -86013 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16?,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -86013 InChIKey ZOIPFFUVGMVQGE-GBMNOFRWSA-N Marvin 26.1 7 2026-09-18 -86014 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -86014 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -86014 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-18 -86016 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 -86016 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 -86016 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-18 -86018 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86018 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86018 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-18 -86019 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 -86020 SMILE CC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86020 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86020 InChIKey UCGYLLKGKGOQIG-ALDOYEBZSA-I Marvin 26.1 7 2026-09-18 -86021 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOS 1 Marvin 26.1 7 2026-09-18 -86028 SMILE C[C@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -86028 InChI InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -86028 InChIKey UDFHRLPTSACVPG-NSEVOGSXSA-I Marvin 26.1 7 2026-09-18 -86037 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86037 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86037 InChIKey RHXDIMAKWNDUBA-FIKMKWAUSA-I Marvin 26.1 7 2026-09-18 -86040 SMILE CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86040 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86040 InChIKey ATVGTMKWKDUCMS-UGRYODIPSA-I Marvin 26.1 7 2026-09-18 -86041 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86041 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86041 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 -86042 SMILE CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86042 InChI InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,27-,30-,31-,32+,36-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86042 InChIKey WUWKXNAGPVGNAF-PDKNGGRYSA-I Marvin 26.1 7 2026-09-18 -86044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86044 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86044 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 -86046 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -86046 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -86046 InChIKey VLHZUYUOEGBBJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -86048 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9P 0 Marvin 26.1 7 2026-09-18 -86055 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-18 -86055 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 -86055 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -86062 SMILE CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1 C20H30 0 Marvin 26.1 7 2026-09-18 -86062 InChI InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 C20H30 0 Marvin 26.1 7 2026-09-18 -86062 InChIKey QUUCYKKMFLJLFS-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -86074 SMILE C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -86074 InChI InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -86074 InChIKey OFNJCHBCBBSWHW-XVYZBDJZSA-N Marvin 26.1 7 2026-09-18 -86087 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -86087 InChI InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -86087 InChIKey IWXJGKGAPXGSCN-GCUSXLOISA-N Marvin 26.1 7 2026-09-18 -86089 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-18 -86089 InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-18 -86089 InChIKey MZWGYEJOZNRLQE-KXQOOQHDSA-N Marvin 26.1 7 2026-09-18 -86094 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H76NO8P 0 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InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -86414 InChIKey GPXOWXUADRQDFI-MVJCTYHBSA-I Marvin 26.1 7 2026-09-18 -86435 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -86435 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -86435 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -86458 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -86458 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -86458 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -86460 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OC(=O)CCCC[C@@H]1CCSS1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-18 -86460 InChI InChI=1S/C18H25N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H3-,19,21,22,27,28,29)/q-1/p-1/t9-,10-,13-,14-,17-/m1/s1 C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-18 -86460 InChIKey CCNPAVDFBKOGSV-GDHWZLSQSA-M Marvin 26.1 7 2026-09-18 -86464 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -86500 SMILE CCCCCCCCCCCCCC([O-])=NCC([O-])=O C16H29NO3 -2 Marvin 26.1 7 2026-09-18 -86500 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)/p-2 C16H29NO3 -2 Marvin 26.1 7 2026-09-18 -86500 InChIKey DYUGTPXLDJQBRB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -86520 SMILE CCCCCCCCCCCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86520 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25-,28-,29-,30+,34-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86520 InChIKey KJEFZXSIQKASDI-MOTPQXBDSA-I Marvin 26.1 7 2026-09-18 -86521 SMILE CCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86521 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25+,28+,29+,30-,34+/m0/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86521 InChIKey KJEFZXSIQKASDI-YFHVBOCQSA-I Marvin 26.1 7 2026-09-18 -86559 SMILE CC(=O)Oc1ccc(C=O)cc1 C9H8O3 0 Marvin 26.1 7 2026-09-18 -86559 InChI InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3 C9H8O3 0 Marvin 26.1 7 2026-09-18 -86559 InChIKey SEVSMVUOKAMPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -86570 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 -86570 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 -86570 InChIKey QYIXCDOBOSTCEI-QCYZZNICSA-N Marvin 26.1 7 2026-09-18 -86963 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-18 -86963 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-18 -86963 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -86982 SMILE CC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86982 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86982 InChIKey GPXWBKWDXPBLKS-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -86983 SMILE CC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86983 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19+,22+,23+,24-,28+/m0/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -86983 InChIKey GPXWBKWDXPBLKS-WDMCVEARSA-I Marvin 26.1 7 2026-09-18 -86994 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-18 -86994 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-18 -86994 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -86999 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5 0 Marvin 26.1 7 2026-09-18 -87000 SMILE CCCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 -87002 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 -87003 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 -87007 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 -87008 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 -87010 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5 0 Marvin 26.1 7 2026-09-18 -87017 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 -87023 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 -87024 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5 0 Marvin 26.1 7 2026-09-18 -87033 SMILE CCCCCCCCC\C(C)=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C20H36NO3 0 Marvin 26.1 7 2026-09-18 -87044 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-18 -87044 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -87044 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 -87045 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 -87045 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -87045 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -87046 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -87046 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -87046 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -87047 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-18 -87047 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 -87047 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 -87048 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-18 -87048 InChI InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-6/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-18 -87048 InChIKey VOXDTCSXQHOYKC-XGEOUJBZSA-H Marvin 26.1 7 2026-09-18 -87049 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-18 -87049 InChI InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-6/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-18 -87049 InChIKey AAVXLHPJFCDXQA-HWRCWJQOSA-H Marvin 26.1 7 2026-09-18 -87050 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -87050 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -87050 InChIKey SDZUXFFGOQZLPK-SINUOACOSA-N Marvin 26.1 7 2026-09-18 -87051 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H48O 0 Marvin 26.1 7 2026-09-18 -87051 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -87051 InChIKey SCEZIHJVTBQOLS-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 -87053 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H48O2 0 Marvin 26.1 7 2026-09-18 -87053 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -87053 InChIKey UPEGTKGKNWDIAN-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 -87054 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-18 -87054 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -87054 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 -87055 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 -87055 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 -87055 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 -87056 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 C27H44O 0 Marvin 26.1 7 2026-09-18 -87056 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -87056 InChIKey RZSXSHNNQBIPTL-ZSBATXSLSA-N Marvin 26.1 7 2026-09-18 -87058 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 -87058 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 -87058 InChIKey KQPSNVBCBKBYRA-MVRMDACESA-J Marvin 26.1 7 2026-09-18 -87075 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 -87079 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H32N3O12 1 Marvin 26.1 7 2026-09-18 -87080 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C20H34N3O12 1 Marvin 26.1 7 2026-09-18 -87082 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -87089 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -87089 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -87089 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-18 -87090 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-18 -87090 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-18 -87090 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 -87091 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 -87091 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 -87091 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-18 -87095 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -87095 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -87095 InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 -87096 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 -87096 InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 -87096 InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-18 -87097 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -87097 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -87097 InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 -87107 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 -87107 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 -87107 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-18 -87109 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 -87109 InChI InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 -87109 InChIKey NOBXVLJGTXXXFP-JFYQMXRCSA-M Marvin 26.1 7 2026-09-18 -87119 SMILE CC(C)C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87119 InChI InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87119 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-18 -87120 SMILE CC(C)C=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87120 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87120 InChIKey GJLUGLKKLPHWPU-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -87121 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-18 -87121 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-18 -87121 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-18 -87122 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-18 -87122 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-18 -87122 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-18 -87123 SMILE O[C@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-18 -87123 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m0/s1 C5H6O3 0 Marvin 26.1 7 2026-09-18 -87123 InChIKey BFLSLERVRLOFCX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -87124 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-18 -87124 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-18 -87124 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-18 -87125 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 -87125 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 -87125 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-18 -87131 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 -87133 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -87133 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -87133 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -87136 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -87136 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -87136 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 -87137 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87137 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87137 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -87161 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-18 -87161 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-18 -87161 InChIKey DBVNNKGZPLOLDX-VFYNWLBVSA-N Marvin 26.1 7 2026-09-18 -87162 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O C45H64O 0 Marvin 26.1 7 2026-09-18 -87162 InChI InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H64O 0 Marvin 26.1 7 2026-09-18 -87162 InChIKey KMABSCJZIWNFFA-MBGUUZMHSA-N Marvin 26.1 7 2026-09-18 -87163 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CC[C@H](CC=C(C)C)C(C)(C)O C45H66O 0 Marvin 26.1 7 2026-09-18 -87163 InChI InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-18 -87163 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-18 -87164 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -87164 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -87164 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -87169 SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4S2 0 Marvin 26.1 7 2026-09-18 -87170 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=S C9H10N2O7PS -1 Marvin 26.1 7 2026-09-18 -87171 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=S C12H17N3O10PS2 -1 Marvin 26.1 7 2026-09-18 -87172 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=O C12H17N3O11PS -1 Marvin 26.1 7 2026-09-18 -87215 SMILE [*]C(=O)[C@@H]1CCC(=O)N1 C5H6NO2 0 Marvin 26.1 7 2026-09-18 -87287 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 -87287 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 -87287 InChIKey GFGANDKVOKQAGH-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -87289 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -87289 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -87289 InChIKey LEUVIESGHNFBEK-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -87305 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87305 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87305 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 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InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -87356 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 -87362 SMILE CCCCCOC(C)=O C7H14O2 0 Marvin 26.1 7 2026-09-18 -87362 InChI InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 C7H14O2 0 Marvin 26.1 7 2026-09-18 -87362 InChIKey PGMYKACGEOXYJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87373 SMILE CCCCCOC(=O)CC C8H16O2 0 Marvin 26.1 7 2026-09-18 -87373 InChI InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 -87373 InChIKey TWSRVQVEYJNFKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87391 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C22H41NO3 -2 Marvin 26.1 7 2026-09-18 -87391 InChI InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)/p-2 C22H41NO3 -2 Marvin 26.1 7 2026-09-18 -87391 InChIKey MUNNIYAZGQGMQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -87393 SMILE CCCCCCO C6H14O 0 Marvin 26.1 7 2026-09-18 -87393 InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 C6H14O 0 Marvin 26.1 7 2026-09-18 -87393 InChIKey ZSIAUFGUXNUGDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87395 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 -87395 InChI InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 -87395 InChIKey JGIYYEHLYUOKSD-FQKVRLMOSA-N Marvin 26.1 7 2026-09-18 -87410 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C24H45NO3 -2 Marvin 26.1 7 2026-09-18 -87410 InChI InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)/p-2 C24H45NO3 -2 Marvin 26.1 7 2026-09-18 -87410 InChIKey YQPHTLSGFSVOOM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -87414 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C28H53NO3 -2 Marvin 26.1 7 2026-09-18 -87414 InChI InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)/p-2 C28H53NO3 -2 Marvin 26.1 7 2026-09-18 -87414 InChIKey YIUHXZHKDQGNOC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -87429 SMILE CCCCOC(=O)CCC C8H16O2 0 Marvin 26.1 7 2026-09-18 -87429 InChI InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 -87429 InChIKey XUPYJHCZDLZNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87434 SMILE CCCCCCC(C)=O C8H16O 0 Marvin 26.1 7 2026-09-18 -87434 InChI InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-18 -87434 InChIKey ZPVFWPFBNIEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87435 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -87435 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 -87435 InChIKey SHGAZHPCJJPHSC-JPXMXQIXSA-M Marvin 26.1 7 2026-09-18 -87438 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87438 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87438 InChIKey MHVCMYOMCROIEL-FYYKUXHTSA-I Marvin 26.1 7 2026-09-18 -87467 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)N=C([O-])C3N3CCC(C)(C)c(c1C)c23 C22H28N4O9P -3 Marvin 26.1 7 2026-09-18 -87467 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-3/t13-,14+,17?,18-/m0/s1 C22H28N4O9P -3 Marvin 26.1 7 2026-09-18 -87467 InChIKey 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InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -87476 InChIKey KVJVJJWIEXCECB-OICBIKJFSA-N Marvin 26.1 7 2026-09-18 -87487 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -87488 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -87490 SMILE CCCCCCCC(=O)OCCCCCC C14H28O2 0 Marvin 26.1 7 2026-09-18 -87490 InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 C14H28O2 0 Marvin 26.1 7 2026-09-18 -87490 InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87491 SMILE [O-]C(=O)C[C@H](\C=C\C(=O)C([O-])=O)C([O-])=O C8H5O7 -3 Marvin 26.1 7 2026-09-18 -87491 InChI InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,4H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b2-1+/t4-/m0/s1 C8H5O7 -3 Marvin 26.1 7 2026-09-18 -87491 InChIKey WHGVLEMQINVDLH-QPHDTYRISA-K Marvin 26.1 7 2026-09-18 -87495 SMILE CCCCCCCCOC(C)=O C10H20O2 0 Marvin 26.1 7 2026-09-18 -87495 InChI InChI=1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 -87495 InChIKey YLYBTZIQSIBWLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87499 SMILE CCCCCCCCCCCO C11H24O 0 Marvin 26.1 7 2026-09-18 -87499 InChI InChI=1S/C11H24O/c1-2-3-4-5-6-7-8-9-10-11-12/h12H,2-11H2,1H3 C11H24O 0 Marvin 26.1 7 2026-09-18 -87499 InChIKey KJIOQYGWTQBHNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87504 SMILE O\C(=C/C=C\CC([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 -87504 InChI InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C7H6O5 -2 Marvin 26.1 7 2026-09-18 -87504 InChIKey ZBCBETMBSDTINL-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 -87507 SMILE [O-]C(=O)C\C=C/CC(=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 -87507 InChI InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1- C7H6O5 -2 Marvin 26.1 7 2026-09-18 -87507 InChIKey ICGKEQXHPZUYSF-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -87510 SMILE CCCCCCOC(C)=O C8H16O2 0 Marvin 26.1 7 2026-09-18 -87510 InChI InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 -87510 InChIKey AOGQPLXWSUTHQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87522 SMILE O[C@@H](CCC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 -87522 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1 C7H8O6 -2 Marvin 26.1 7 2026-09-18 -87522 InChIKey HNOAJOYERZTSNK-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -87538 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1C[C@@H](O)C2=O C19H27O6S -1 Marvin 26.1 7 2026-09-18 -87538 InChI InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H27O6S -1 Marvin 26.1 7 2026-09-18 -87538 InChIKey ALBNSVAJDFJRKQ-DNKQKWOHSA-M Marvin 26.1 7 2026-09-18 -87559 SMILE CCCCCCOC(=O)CCC C10H20O2 0 Marvin 26.1 7 2026-09-18 -87559 InChI InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 -87559 InChIKey XAPCMTMQBXLDBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87571 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -87571 InChI InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -87571 InChIKey WVAMBAWFDOYFOD-DQXCSHPPSA-N Marvin 26.1 7 2026-09-18 -87574 SMILE CC(C)=CC\C=C(\C)C=C C10H16 0 Marvin 26.1 7 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7 2026-09-18 -87653 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O3 0 Marvin 26.1 7 2026-09-18 -87653 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -87653 InChIKey LFNAJBFFWWMSEW-HNFKANRHSA-N Marvin 26.1 7 2026-09-18 -87656 SMILE CCCCCC(=O)O[*] C6H11O2 0 Marvin 26.1 7 2026-09-18 -87657 SMILE CCCCCCCC(=O)O[*] C8H15O2 0 Marvin 26.1 7 2026-09-18 -87658 SMILE CCCCCCCCCC(=O)OC C11H22O2 0 Marvin 26.1 7 2026-09-18 -87658 InChI InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 C11H22O2 0 Marvin 26.1 7 2026-09-18 -87658 InChIKey YRHYCMZPEVDGFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -87659 SMILE CCCCCCCCCCCC(=O)O[*] C12H23O2 0 Marvin 26.1 7 2026-09-18 -87673 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18P -1 Marvin 26.1 7 2026-09-18 -87677 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C=O C27H42O3 0 Marvin 26.1 7 2026-09-18 -87677 InChI InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 -87677 InChIKey QIBLFDGXKLKYFD-HNFKANRHSA-N Marvin 26.1 7 2026-09-18 -87678 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H41O4 -1 Marvin 26.1 7 2026-09-18 -87678 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 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CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87695 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87695 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 -87698 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87698 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87698 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 -87700 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87700 InChI InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-18 -87700 InChIKey SEBZZAWTQNNGPK-RDYMGNODSA-I Marvin 26.1 7 2026-09-18 -87701 SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87701 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87701 InChIKey JVEFYXPCQBMMAA-ZMLWRGBOSA-I Marvin 26.1 7 2026-09-18 -87702 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -87702 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -87702 InChIKey SZBMUAIJWNJARR-UIZKVWQNSA-I Marvin 26.1 7 2026-09-18 -87704 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -87704 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -87704 InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-I Marvin 26.1 7 2026-09-18 -87705 SMILE CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87705 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87705 InChIKey KJJPUIFALMAQPF-SUAKZGBESA-I Marvin 26.1 7 2026-09-18 -87707 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87707 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87707 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 -87710 SMILE CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87710 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87710 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-18 -87712 SMILE CCCCCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87712 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87712 InChIKey ULOGSHZMDLRQRY-INBGBNCRSA-I Marvin 26.1 7 2026-09-18 -87717 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87717 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -87717 InChIKey YQARRKBGBKPBCX-DVZFGLDUSA-I Marvin 26.1 7 2026-09-18 -87718 SMILE CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87718 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87718 InChIKey KZLHPKRIEDLQGG-SQUPIXLDSA-I Marvin 26.1 7 2026-09-18 -87719 SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87719 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -87719 InChIKey BUCIFQOXNYHEOO-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 -87728 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 -87728 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 -87728 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-18 -87730 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -87730 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -87730 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 -87731 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -87731 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -87731 InChIKey KNVADAPHVNKTEP-CIGXQKLNSA-M Marvin 26.1 7 2026-09-18 -87733 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -87733 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -87733 InChIKey KXGVEGMKQFWNSR-OFYXWCICSA-M Marvin 26.1 7 2026-09-18 -87734 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -87734 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -87734 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M Marvin 26.1 7 2026-09-18 -87735 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -87735 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -87735 InChIKey BHQCQFFYRZLCQQ-UXWVVXDJSA-M Marvin 26.1 7 2026-09-18 -87736 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 -87736 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 -87736 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-M Marvin 26.1 7 2026-09-18 -87747 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 -87747 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 -87747 InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-M Marvin 26.1 7 2026-09-18 -87748 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H33O3 -1 Marvin 26.1 7 2026-09-18 -87748 InChI InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H33O3 -1 Marvin 26.1 7 2026-09-18 -87748 InChIKey CREVIXFSUWYGRJ-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 -87755 SMILE CCC(=O)CC C5H10O 0 Marvin 26.1 7 2026-09-18 -87755 InChI InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 C5H10O 0 Marvin 26.1 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CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C84H143N4O39 -5 Marvin 26.1 7 2026-09-18 -88231 InChI 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InChI=1S/C70H125N3O29/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(84)73-44(45(80)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-95-65-59(89)58(88)61(51(40-77)97-65)98-66-60(90)64(56(86)49(38-75)96-66)102-70(68(93)94)36-47(82)54(72-43(4)79)63(101-70)57(87)50(39-76)99-69(67(91)92)35-46(81)53(71-42(3)78)62(100-69)55(85)48(83)37-74/h31,33,44-51,53-66,74-77,80-83,85-90H,5-30,32,34-41H2,1-4H3,(H,71,78)(H,72,79)(H,73,84)(H,91,92)(H,93,94)/p-5/b33-31+/t44-,45+,46-,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,63+,64-,65+,66-,69+,70-/m0/s1 C70H120N3O29 -5 Marvin 26.1 7 2026-09-18 -88234 InChIKey CSXAHYACQIWDLT-JUFCRVMESA-I Marvin 26.1 7 2026-09-18 -88235 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C59H105N2O21 -3 Marvin 26.1 7 2026-09-18 -88235 InChI InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/p-3/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/m0/s1 C59H105N2O21 -3 Marvin 26.1 7 2026-09-18 -88235 InChIKey UIKPUUZBQYTDRX-YRRBDHRDSA-K Marvin 26.1 7 2026-09-18 -88238 SMILE CCCCC\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -88239 SMILE CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 -8824 SMILE COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O C21H24O9 0 Marvin 26.1 7 2026-09-18 -8824 InChI InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 C21H24O9 0 Marvin 26.1 7 2026-09-18 -8824 InChIKey GKAJCVFOJGXVIA-DXKBKAGUSA-N Marvin 26.1 7 2026-09-18 -88240 SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -88241 SMILE CCCCC\C=C\C\C=C/CCCCCCCC([*])=O C18H31O 0 Marvin 26.1 7 2026-09-18 -88242 SMILE CCCCC\C=C/C\C=C/CC#CCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 -88244 SMILE CC\C=C/C\C=C/C\C=C/CC#CCCCCC([*])=O C18H25O 0 Marvin 26.1 7 2026-09-18 -88251 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 -88252 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([*])=O C20H35O 0 Marvin 26.1 7 2026-09-18 -88253 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([*])=O C20H33O 0 Marvin 26.1 7 2026-09-18 -88254 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -88257 SMILE CCCCC\C=C/C=C/C=C/CCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 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CCCCC(C)O C6H14O 0 Marvin 26.1 7 2026-09-18 -88370 InChI InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 -88370 InChIKey QNVRIHYSUZMSGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -88390 SMILE CCC(=O)CO C4H8O2 0 Marvin 26.1 7 2026-09-18 -88390 InChI InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -88390 InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -88452 SMILE CCOC(=O)C(C)CC C7H14O2 0 Marvin 26.1 7 2026-09-18 -88452 InChI InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 C7H14O2 0 Marvin 26.1 7 2026-09-18 -88452 InChIKey HCRBXQFHJMCTLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -88514 SMILE CCCCOC=O C5H10O2 0 Marvin 26.1 7 2026-09-18 -88514 InChI InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 -88514 InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -88528 SMILE CCCCCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 -88528 InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 C6H12O 0 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InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1 C43H68O11 0 Marvin 26.1 7 2026-09-18 -90577 InChIKey CWRWJDAEKWYUJT-CGKXPTHNSA-N Marvin 26.1 7 2026-09-18 -90578 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C25H42O9 0 Marvin 26.1 7 2026-09-18 -90578 InChI InChI=1S/C25H42O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h3-4,6-7,9-10,19-20,22-27,29-31H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-/t19-,20-,22+,23+,24-,25-/m1/s1 C25H42O9 0 Marvin 26.1 7 2026-09-18 -90578 InChIKey LJVATEUJGAWSPM-DKFDWSOISA-N Marvin 26.1 7 2026-09-18 -90596 SMILE [O-]C(=O)[C@H](CC([*])=O)[NH2+][*] C4H5NO3 0 Marvin 26.1 7 2026-09-18 -90598 SMILE COC(=O)[C@H](CC([*])=O)N[*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 -90602 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1)N1C=CC(=O)NC1=O C18H20N3O10P 0 Marvin 26.1 7 2026-09-18 -90605 SMILE OCC(CO[*])O[*] C3H6O3 0 Marvin 26.1 7 2026-09-18 -90610 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -90615 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-18 -90616 SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H13N5O5P -1 Marvin 26.1 7 2026-09-18 -90618 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -90619 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -90632 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90632 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90632 InChIKey KGIJOOYOSFUGPC-JGKLHWIESA-M Marvin 26.1 7 2026-09-18 -90675 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H7O6P -1 Marvin 26.1 7 2026-09-18 -90676 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C6H9O6P -1 Marvin 26.1 7 2026-09-18 -90680 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90680 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90680 InChIKey ZNHVWPKMFKADKW-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 -90694 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 -90694 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 -90694 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 -90696 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -90696 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20?/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 -90696 InChIKey XNRNNGPBEPRNAR-JQBLCGNGSA-M Marvin 26.1 7 2026-09-18 -90697 SMILE CCCCC\C=C/C=C/C(=O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -90697 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 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2026-09-18 -90715 InChI InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -90715 InChIKey IWYJGYZCHKEPCK-DHYYJNSCSA-M Marvin 26.1 7 2026-09-18 -90716 SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90716 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 -90716 InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 -90717 SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -90717 InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -90720 InChIKey LVLQYGYNBVIONY-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 -90722 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 -90722 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 -90722 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 -90723 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -90723 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -90723 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-18 -90725 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -90726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -90732 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -90732 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1 C20H31O5 -1 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Marvin 26.1 7 2026-09-18 -90902 InChI InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/p-1/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1 C31H33N2O6 -1 Marvin 26.1 7 2026-09-18 -90902 InChIKey RUBKTXQILUKTNG-DWRCUFDSSA-M Marvin 26.1 7 2026-09-18 -90903 SMILE O[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)c1ccccc1N1C3=Nc2ccccc2C1=O C25H18N4O3 0 Marvin 26.1 7 2026-09-18 -90903 InChI InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24+,25-/m0/s1 C25H18N4O3 0 Marvin 26.1 7 2026-09-18 -90903 InChIKey HYHLSEUXMRFVND-AMDXRBSFSA-N Marvin 26.1 7 2026-09-18 -90904 SMILE OC1=N[C@@H](Cc2c[nH]c3ccccc23)C2=Nc3ccccc3C(=O)N2c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 -90904 InChI 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InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 -90945 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-18 -90946 SMILE C[NH2+][C@H]1CC[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H]1C C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-18 -90946 InChI InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-2/t10-,11+,12+,13-,14-,15-/m1/s1 C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-18 -90946 InChIKey JRJYBKLGPOKTLS-YXJLRHLOSA-L Marvin 26.1 7 2026-09-18 -90947 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 -90947 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 -90947 InChIKey XZDZLDKUTVVABQ-HIFUNWJGSA-L Marvin 26.1 7 2026-09-18 -90955 SMILE CC(O)c1c(C)c2cc3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C31H27MgN4O4 -1 Marvin 26.1 7 2026-09-18 -90956 SMILE CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)C2 C10H18O2 0 Marvin 26.1 7 2026-09-18 -90956 InChI InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -90956 InChIKey IFQZADDJTDGGCP-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 -90963 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 -90963 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 -90963 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-18 -90964 SMILE [Mg++].CCC1=C(C)C2=CC3=[NH+]C(=CC4=N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\CC(O)=C5C(CC)=C(C=C1N2)[NH+]=C45)C(C)=C3C=C C34H37MgN4O3 3 Marvin 26.1 7 2026-09-18 -90964 InChI InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22,36,39H,1,8-12H2,2-6H3,(H,40,41);/q;+2/p+1/b24-13?,25-14?,28-15?,33-23-;/t18-,22-;/m0./s1 C34H37MgN4O3 3 Marvin 26.1 7 2026-09-18 -90964 InChIKey HSOSFLIYCRWXDE-FKEJXFHQSA-O Marvin 26.1 7 2026-09-18 -90965 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O4 -1 Marvin 26.1 7 2026-09-18 -90966 SMILE [Mg++].CCCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(CC)c(cc1[nH]2)nc45)c(C)c3C=C C35H37MgN4O3 1 Marvin 26.1 7 2026-09-18 -90966 InChI InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23,36-37H,2,7,9-13H2,1,3-6H3,(H,41,42);/q;+2/p-1/b25-14-,26-15-,27-14-,28-15-,29-16-,30-16-,34-24-;/t19-,23-;/m0./s1 C35H37MgN4O3 1 Marvin 26.1 7 2026-09-18 -90966 InChIKey LHRLXZYGZRXWRR-QITSILEPSA-M Marvin 26.1 7 2026-09-18 -90967 SMILE [Mg++].CCc1c2C(=O)Cc3c4nc(cc5[nH]c(cc6[nH]c(cc1nc23)c(CC(C)C)c6C)c(C=C)c5C)[C@@H](C)[C@@H]4CCC([O-])=O C36H39MgN4O3 1 Marvin 26.1 7 2026-09-18 -90967 InChI InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23,37-38H,1,9-13H2,2-7H3,(H,42,43);/q;+2/p-1/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,35-25-;/t19-,23-;/m0./s1 C36H39MgN4O3 1 Marvin 26.1 7 2026-09-18 -90967 InChIKey IUBDRAGDCPOEQU-XOHIRKCLSA-M Marvin 26.1 7 2026-09-18 -90968 SMILE C[C@H]1[C@H](CCC([O-])=O)c2c3CC(=O)c4c([*])c5cc6c(C[*])c(C)c7cc8c(C=C)c(C)c9cc1[n+]2[Mg--](n89)(n5c34)[n+]67 C31H25MgN4O3 -1 Marvin 26.1 7 2026-09-18 -90969 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(CO)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O5 -1 Marvin 26.1 7 2026-09-18 -90970 SMILE C[C@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 -90970 InChI InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 -90970 InChIKey NHRGJVVEKNHIIE-KWJCNBFNSA-N Marvin 26.1 7 2026-09-18 -90975 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1C[C@H](N([*])C1)C([*])=O C13H20N2O7 0 Marvin 26.1 7 2026-09-18 -90980 SMILE C[C@H](C[C@H](O)C(=O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H42O4 0 Marvin 26.1 7 2026-09-18 -90980 InChI InChI=1S/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -90980 InChIKey LYVJVKJTSXESPC-JDHDJSQBSA-N Marvin 26.1 7 2026-09-18 -90983 SMILE CC(C)CCCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 -90983 InChI InChI=1S/C27H44O2/c1-19(2)8-6-17-27(5,29)25-15-14-24-21(9-7-16-26(24,25)4)11-12-22-18-23(28)13-10-20(22)3/h11-12,19,23-25,28-29H,3,6-10,13-18H2,1-2,4-5H3/b21-11+,22-12-/t23-,24-,25-,26-,27-/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -90983 InChIKey IQEQEOBGZMEDBQ-LBRHRNEPSA-N Marvin 26.1 7 2026-09-18 -90984 SMILE CC(C)(O)CCCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -90984 InChI InChI=1S/C27H44O3/c1-19-9-12-22(28)18-21(19)11-10-20-8-6-16-26(4)23(20)13-14-24(26)27(5,30)17-7-15-25(2,3)29/h10-11,22-24,28-30H,1,6-9,12-18H2,2-5H3/b20-10+,21-11-/t22-,23-,24-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -90984 InChIKey AXQUXCALTGAWTH-JOLZSRLISA-N Marvin 26.1 7 2026-09-18 -90985 SMILE CC(C)[C@H](O)CCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -90985 InChI InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24+,25-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -90985 InChIKey VKWNWFUXGYTMCJ-KQQGDWFJSA-N Marvin 26.1 7 2026-09-18 -90986 SMILE CC(C)[C@@H](O)CCC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -90986 InChI InChI=1S/C27H44O3/c1-18(2)24(29)14-16-27(5,30)25-13-12-23-20(7-6-15-26(23,25)4)9-10-21-17-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23-,24-,25-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -90986 InChIKey VKWNWFUXGYTMCJ-CQKDPTPJSA-N Marvin 26.1 7 2026-09-18 -90987 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -90987 InChI InChI=1S/C9H17O12P/c10-3-1-9(16,8(14)15)21-7(5(3)12)6(13)4(11)2-20-22(17,18)19/h3-7,10-13,16H,1-2H2,(H,14,15)(H2,17,18,19)/p-3/t3-,4+,5+,6+,7+,9-/m0/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -90987 InChIKey KIZXPTJSEKWTPW-YOQZMRDMSA-K Marvin 26.1 7 2026-09-18 -90988 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -90988 InChI InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/p-1/t3-,4+,5+,6+,7+,9-/m0/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -90988 InChIKey CLRLHXKNIYJWAW-YOQZMRDMSA-M Marvin 26.1 7 2026-09-18 -90989 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C18H25N3O16P -3 Marvin 26.1 7 2026-09-18 -90989 InChI InChI=1S/C18H28N3O16P/c19-9-1-2-21(17(31)20-9)15-13(28)12(27)8(35-15)5-34-38(32,33)37-18(16(29)30)3-6(23)10(25)14(36-18)11(26)7(24)4-22/h1-2,6-8,10-15,22-28H,3-5H2,(H,29,30)(H,32,33)(H2,19,20,31)/p-3/t6-,7+,8+,10+,11+,12+,13+,14+,15+,18+/m0/s1 C18H25N3O16P -3 Marvin 26.1 7 2026-09-18 -90989 InChIKey SFLGTPJBQWRIMH-ZBOJUINDSA-K Marvin 26.1 7 2026-09-18 -91000 SMILE CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -91000 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -91000 InChIKey AOPOCGPBAIARAV-OTBJXLELSA-M Marvin 26.1 7 2026-09-18 -91001 SMILE CCC(=O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 -91001 InChI InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 -91001 InChIKey CMOJNYRANQREGD-IJDHQMKWSA-M Marvin 26.1 7 2026-09-18 -91002 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -91002 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -91002 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 -91004 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -91004 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -91004 InChIKey NBSCHQHZLSJFNQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 -91005 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 -91005 InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C16H15O8 -1 Marvin 26.1 7 2026-09-18 -91005 InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-M Marvin 26.1 7 2026-09-18 -91007 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -91011 SMILE [O-]C(=O)\C=C/C(/Cl)=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -91011 InChI InChI=1S/C6H4Cl2O4/c7-3(1-2-4(9)10)5(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -91011 InChIKey SOSGLWHQVQUMLM-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 -91013 SMILE OC1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 -91013 InChI 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CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H104N3O32 0 Marvin 26.1 7 2026-09-18 -91119 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H91N2O27 0 Marvin 26.1 7 2026-09-18 -91121 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H81N2O23 0 Marvin 26.1 7 2026-09-18 -91126 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=O C15H22O3 0 Marvin 26.1 7 2026-09-18 -91126 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 -91126 InChIKey ZTALKMXOHWQNIA-LVMPZUNDSA-N Marvin 26.1 7 2026-09-18 -91130 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 -91130 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -91130 InChIKey RIKWDZWVHUIUAM-SQGBXOFWSA-N Marvin 26.1 7 2026-09-18 -91143 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -91143 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 -91143 InChIKey CMOLUFWHADIFGS-VESOQFFVSA-N Marvin 26.1 7 2026-09-18 -91165 SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -91165 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -91165 InChIKey QAILMWKAKHIIHL-CRBKEJBVSA-N Marvin 26.1 7 2026-09-18 -91175 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2 3 Marvin 26.1 7 2026-09-18 -91178 SMILE C[C@@H]([C@@H]1OC(=[NH2+])N=C1[O-])c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 -91178 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 -91178 InChIKey JMQXZRUQJGJVSC-HQJQHLMTSA-N Marvin 26.1 7 2026-09-18 -91179 SMILE C[NH+]=C1O[C@@H]([C@H](C)c2c[nH]c3ccccc23)C([O-])=N1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 -91179 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 -91179 InChIKey GNTVWGDQPXCYBV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 -91180 SMILE C[C@@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -91180 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -91180 InChIKey VSANSNPZLCXLRK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -91181 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 -91181 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 -91181 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -91221 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O2 0 Marvin 26.1 7 2026-09-18 -91221 InChI InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O2 0 Marvin 26.1 7 2026-09-18 -91221 InChIKey IYSJCVOSCTVRGJ-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 -91223 SMILE COC(C)(C)C(O)(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O3 0 Marvin 26.1 7 2026-09-18 -91223 InChI InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O3 0 Marvin 26.1 7 2026-09-18 -91223 InChIKey YCYFTLOJTFQQOD-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 -91227 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)OC C42H60O3 0 Marvin 26.1 7 2026-09-18 -91227 InChI InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O3 0 Marvin 26.1 7 2026-09-18 -91227 InChIKey AVHQKPCIRVFOIC-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 -91228 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-18 -91228 InChI InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O4 0 Marvin 26.1 7 2026-09-18 -91228 InChIKey XUYXCIAFJRLHMN-GWSMOWMWSA-N Marvin 26.1 7 2026-09-18 -91229 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O4 0 Marvin 26.1 7 2026-09-18 -91229 InChI InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O4 0 Marvin 26.1 7 2026-09-18 -91229 InChIKey UMEYQXNKNUVLNE-YDDLGYPNSA-N Marvin 26.1 7 2026-09-18 -91230 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H58O5 0 Marvin 26.1 7 2026-09-18 -91230 InChI InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O5 0 Marvin 26.1 7 2026-09-18 -91230 InChIKey PMHQKXGSEPQTLQ-MRPVJXBNSA-N Marvin 26.1 7 2026-09-18 -91232 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 -91232 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 -91232 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-18 -91233 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 -91233 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 -91233 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -91234 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 -91234 InChI InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1 C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 -91234 InChIKey SNPFUIGRBWOCGB-FTBITJBVSA-N Marvin 26.1 7 2026-09-18 -91235 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C35H54N5O9P 0 Marvin 26.1 7 2026-09-18 -91235 InChI InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1 C35H54N5O9P 0 Marvin 26.1 7 2026-09-18 -91235 InChIKey XXXMYDPTLCPNMO-CQFMLMEWSA-N Marvin 26.1 7 2026-09-18 -91236 SMILE Oc1ccc(CCCCCCCCCCCCCCCCCCC([O-])=O)cc1 C25H41O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 -9162 InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-18 -9171 SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-18 -9171 InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 -9171 InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -9192 SMILE C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 -9192 InChI InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -9192 InChIKey FGCUSSRGQNHZRW-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 -920 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 -920 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H60O18 0 Marvin 26.1 7 2026-09-18 -9271 InChIKey UEDUENGHJMELGK-HYDKPPNVSA-N Marvin 26.1 7 2026-09-18 -9349 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-18 -9349 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-18 -9349 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -9380 SMILE COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H24O9 0 Marvin 26.1 7 2026-09-18 -9380 InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H24O9 0 Marvin 26.1 7 2026-09-18 -9380 InChIKey QJVXKWHHAMZTBY-GCPOEHJPSA-N Marvin 26.1 7 2026-09-18 -9402 SMILE CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -9402 InChI InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -9402 InChIKey GGGUGZHBAOMSFJ-GADYQYKKSA-N Marvin 26.1 7 2026-09-18 -9407 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -9407 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -9407 InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-L Marvin 26.1 7 2026-09-18 -9457 SMILE CC(C)=C1CCC(C)=CC1 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InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+,7+/m1/s1 C7H15NO7P -1 Marvin 26.1 7 2026-09-22 +111503 InChIKey WTRFKFAOQHUCRP-UOYQFSTFSA-M Marvin 26.1 7 2026-09-22 +111504 SMILE OCC1=C[C@H]([NH2+][C@H]2C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C14H25NO11P -1 Marvin 26.1 7 2026-09-22 +111504 InChI InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/p-1/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 C14H25NO11P -1 Marvin 26.1 7 2026-09-22 +111504 InChIKey ZKSTYMJGEHZSFH-MBABXGOBSA-M Marvin 26.1 7 2026-09-22 +111505 SMILE OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C14H25NO8 0 Marvin 26.1 7 2026-09-22 +111505 InChI InChI=1S/C14H25NO8/c16-3-5-1-7(11(20)13(22)9(5)18)15-8-2-6(4-17)10(19)14(23)12(8)21/h1,6-23H,2-4H2/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1 C14H25NO8 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3,5-8,10-12H,1-2H2/t3-,5-,6+,7+/m1/s1 C7H12O5 0 Marvin 26.1 7 2026-09-22 +111542 InChIKey ACVTTWBZLGNMCH-UMWONPOSSA-N Marvin 26.1 7 2026-09-22 +11173 SMILE Oc1cc(C([O-])=O)c(O)c2ccccc12 C11H7O4 -1 Marvin 26.1 7 2026-09-22 +11173 InChI InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-22 +11173 InChIKey VOJUXHHACRXLTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11222 SMILE CC1=NC=C(C[n+]2ccccc2)C(=[NH2+])N1 C11H14N4 2 Marvin 26.1 7 2026-09-22 +11222 InChI InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/p+1 C11H14N4 2 Marvin 26.1 7 2026-09-22 +11222 InChIKey SPQICHFDXHERAC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +11302 SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-22 +11302 InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-22 +11302 InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-22 +11305 SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +11305 InChI InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +11305 InChIKey YJCJVMMDTBEITC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11320 SMILE CCCCCCCCCC(O)CCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-22 +11320 InChI InChI=1S/C22H44O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-22 +11320 InChIKey BYCZEMFWXYCUSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11412 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +11412 InChI 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InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +114953 SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +114953 InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +114953 InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +1156 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-22 +1156 InChI InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +1156 InChIKey SWINWPBPEKHUOD-JPVZDGGYSA-N Marvin 26.1 7 2026-09-22 +11561 SMILE CC(C)(CO)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +11561 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +11561 InChIKey PKVVTUWHANFMQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11596 SMILE OC(CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +11596 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +11596 InChIKey HWXBTNAVRSUOJR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +116314 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N C18H35NO 0 Marvin 26.1 7 2026-09-22 +116314 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- C18H35NO 0 Marvin 26.1 7 2026-09-22 +116314 InChIKey FATBGEAMYMYZAF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +11641 SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-22 +11641 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-22 +11641 InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +116509 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-22 +116509 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 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Marvin 26.1 7 2026-09-22 +11851 InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11867 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-22 +11867 InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-22 +11867 InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-M Marvin 26.1 7 2026-09-22 +1189 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O C19H24O3 0 Marvin 26.1 7 2026-09-22 +1189 InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +1189 InChIKey WHEUWNKSCXYKBU-QPWUGHHJSA-N Marvin 26.1 7 2026-09-22 +11892 SMILE [O-]C(=O)CCNC([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +11892 InChI 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InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-22 +11944 InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11951 SMILE CC(O)=NCCCC([O-])=O C6H10NO3 -1 Marvin 26.1 7 2026-09-22 +11951 InChI InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1 C6H10NO3 -1 Marvin 26.1 7 2026-09-22 +11951 InChIKey UZTFMUBKZQVKLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11987 SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-22 +11987 InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-22 +11987 InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +12040 SMILE [O-]C(=O)CC(=O)C=CC([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +12040 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2 C6H4O5 -2 Marvin 26.1 7 2026-09-22 +12040 InChIKey SOXXPQLIZIPMIZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +12060 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +12060 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +12060 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +121196 SMILE CN1C([O-])=Nc2nncnc2C1=O C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +121196 InChI InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +121196 InChIKey ZLLAXLPOOMLVRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +12154 SMILE CC(=O)CCCC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +12154 InChI InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +12154 InChIKey MGTZCLMLSSAXLD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +1230 SMILE OC[C@H]1OC(O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-22 +1235 InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-22 +125358 SMILE CC([O-])=NCC(O)c1ccc(O)cc1 C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +125358 InChI InChI=1S/C10H13NO3/c1-7(12)11-6-10(14)8-2-4-9(13)5-3-8/h2-5,10,13-14H,6H2,1H3,(H,11,12)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +125358 InChIKey KAWMSLLRABYLGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +125610 SMILE CC(O)=NCCc1ccc(O)cc1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +125610 InChI InChI=1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-22 +125610 InChIKey ATDWJOOPFDQZNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +125678 SMILE CC([O-])=NCCc1ccc(O)c(O)c1 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OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +131448 InChI InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +131448 InChIKey UQBIAGWOJDEOMN-WHFFQBEVSA-N Marvin 26.1 7 2026-09-22 +131450 SMILE Oc1cccc(O)c1C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-22 +131450 InChI InChI=1S/C7H6O4/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-22 +131450 InChIKey AKEUNCKRJATALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +131487 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +131564 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +131564 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +131564 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-22 +131607 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-22 +131607 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-22 +131607 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +131610 SMILE OC[C@@H]1O[C@H](O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6R2 0 Marvin 26.1 7 2026-09-22 +131636 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C=C1N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-22 +131636 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h2,4-5,7-8,10-11,14-15,23-25H,3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-22 +131636 InChIKey UCSVZWZJTAHOAH-FFJBUIDMSA-L Marvin 26.1 7 2026-09-22 +131639 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=N C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-22 +131639 InChI InChI=1S/C16H23N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-5,7-8,10-11,14-15,17,23-25H,2-3H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H21N6O13P2 -3 Marvin 26.1 7 2026-09-22 +131639 InChIKey JLFNEEZYOGIMLC-FFJBUIDMSA-L Marvin 26.1 7 2026-09-22 +131650 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-22 +131650 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-22 +131650 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +131651 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-22 +131651 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-22 +131651 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-22 +131704 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +131704 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-22 +131704 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +131705 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +131706 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-22 +131706 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-22 +131706 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-22 +131707 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-22 +131707 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-22 +131707 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-22 +131708 SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3R2 2 Marvin 26.1 7 2026-09-22 +131709 SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3R2 2 Marvin 26.1 7 2026-09-22 +131710 SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3R2S 1 Marvin 26.1 7 2026-09-22 +131711 SMILE OC[C@]1(O)CC([O-])=C(O)C(=O)C1 C7H9O5 -1 Marvin 26.1 7 2026-09-22 +131711 InChI InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m0/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-22 +131711 InChIKey OWHGXOODGNBQRG-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +131717 SMILE OC[C@@]1(O)CC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-22 +131717 InChI InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-22 +131717 InChIKey JCZFNXYQGNLHDQ-JWXFUTCRSA-N Marvin 26.1 7 2026-09-22 +131718 SMILE CC(CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C=C C15H22N3O7S -3 Marvin 26.1 7 2026-09-22 +131718 InChI InChI=1S/C15H25N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,9-10,19H,1,4-8,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H22N3O7S -3 Marvin 26.1 7 2026-09-22 +131718 InChIKey LOAQFXHGDMJPJC-WUAMPTBBSA-K Marvin 26.1 7 2026-09-22 +13172 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +13172 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +13172 InChIKey BJHIKXHVCXFQLS-OTWZMJIISA-N Marvin 26.1 7 2026-09-22 +131720 SMILE C[C@]1(CO1)C=C C5H8O 0 Marvin 26.1 7 2026-09-22 +131720 InChI InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3/t5-/m1/s1 C5H8O 0 Marvin 26.1 7 2026-09-22 +131720 InChIKey FVCDMHWSPLRYAB-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +131725 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +131725 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +131725 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-22 +131738 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +131738 InChI InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)30-21(19-24)20-29-31(26,27)28-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +131738 InChIKey IGZPHNNYPPAPLA-OAQYLSRUSA-N Marvin 26.1 7 2026-09-22 +131766 SMILE O[C@H]1[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]1(O)[C@H]1NC3=C(NC(=[NH2+])N=C3O)N21 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-22 +131766 InChI InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t2-,4+,7-,8+,10+/m1/s1 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-22 +131766 InChIKey HRBCPXBJAWPPIC-FLISOKMQSA-K Marvin 26.1 7 2026-09-22 +131767 SMILE OC[C@@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +131767 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +131767 InChIKey TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +131780 SMILE CC(C)(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +131780 InChI InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,16-,17-,18+,22-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +131780 InChIKey FFVUICCDNWZCRC-ZSJPKINUSA-I Marvin 26.1 7 2026-09-22 +131783 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-22 +131783 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-22 +131783 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-22 +131797 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C([O-])=O C15H19N3O8S -4 Marvin 26.1 7 2026-09-22 +131797 InChI InChI=1S/C15H23N3O8S/c1-3-15(2,14(25)26)27-7-9(12(22)17-6-11(20)21)18-10(19)5-4-8(16)13(23)24/h3,8-9H,1,4-7,16H2,2H3,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H,25,26)/p-4/t8-,9-,15?/m0/s1 C15H19N3O8S -4 Marvin 26.1 7 2026-09-22 +131797 InChIKey GPWMCZLMCJWORL-KZGJKODISA-J Marvin 26.1 7 2026-09-22 +131798 SMILE CC(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)(C=C)C=O C15H20N3O7S -3 Marvin 26.1 7 2026-09-22 +131798 InChI InChI=1S/C15H23N3O7S/c1-3-15(2,8-19)26-7-10(13(23)17-6-12(21)22)18-11(20)5-4-9(16)14(24)25/h3,8-10H,1,4-7,16H2,2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/t9-,10-,15?/m0/s1 C15H20N3O7S -3 Marvin 26.1 7 2026-09-22 +131798 InChIKey KTSZDHMDBQVCIB-WUAMPTBBSA-K Marvin 26.1 7 2026-09-22 +131803 SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2R2 1 Marvin 26.1 7 2026-09-22 +131822 SMILE [O-]S(=O)(=O)N[*] HNO3RS -1 Marvin 26.1 7 2026-09-22 +131823 SMILE C[NH2+][*] CH5NR 1 Marvin 26.1 7 2026-09-22 +131845 SMILE CC(C)(O)CO C4H10O2 0 Marvin 26.1 7 2026-09-22 +131845 InChI InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +131845 InChIKey BTVWZWFKMIUSGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +131846 SMILE CC(C)(O)C=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +131846 InChI InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +131846 InChIKey HNVAGBIANFAIIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +131847 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-22 +131847 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-22 +131847 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +131849 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-22 +131849 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-22 +131849 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-22 +131856 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-22 +131856 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-22 +131856 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +131857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O4 -2 Marvin 26.1 7 2026-09-22 +131857 InChI InChI=1S/C25H36O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-25(7)20(6)21(24(28)29)22(26)19(5)23(25)27/h10,12,14,26H,8-9,11,13,15H2,1-7H3,(H,28,29)/p-2/b17-12+,18-14+/t25-/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-22 +131857 InChIKey BAJLPQKQXYOBIY-MNPZXIHOSA-L Marvin 26.1 7 2026-09-22 +131871 SMILE O[*]C(O)=O CH2O3R 0 Marvin 26.1 7 2026-09-22 +131894 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-22 +131894 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-22 +131894 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +131912 SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +131913 SMILE Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +131914 SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-22 +131914 InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-22 +131914 InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-22 +131915 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-22 +131915 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-22 +131915 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-22 +131916 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-22 +131916 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-22 +131916 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +131919 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +131919 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +131919 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-22 +131920 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +131920 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +131920 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-22 +131921 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +131921 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +131921 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +131922 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +131922 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +131922 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +131928 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-22 +131928 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-22 +131928 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +131929 SMILE [O-]C(=O)\C=C\c1c[nH]c2ccccc12 C11H8NO2 -1 Marvin 26.1 7 2026-09-22 +131929 InChI InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/p-1/b6-5+ C11H8NO2 -1 Marvin 26.1 7 2026-09-22 +131929 InChIKey PLVPPLCLBIEYEA-AATRIKPKSA-M Marvin 26.1 7 2026-09-22 +13193 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +131932 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +131932 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +131932 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-22 +131933 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +131933 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +131933 InChIKey WJCNWNKOLJMKJE-WARYXCEBSA-M Marvin 26.1 7 2026-09-22 +131934 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H]([C@@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-22 +131934 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m1/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-22 +131934 InChIKey JTHPLBUVRLOJBB-VCPQXCNPSA-L Marvin 26.1 7 2026-09-22 +131935 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-22 +131935 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-22 +131935 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-22 +131936 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C=O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +131936 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +131936 InChIKey WJCNWNKOLJMKJE-ZMOFONSMSA-M Marvin 26.1 7 2026-09-22 +131937 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +131937 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +131937 InChIKey FHYQIQMSODIFCP-ZMOFONSMSA-M Marvin 26.1 7 2026-09-22 +131943 SMILE CCCCCCCC\C=C\CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131943 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131943 InChIKey MRVDZOHJMLTLHJ-MCZZQJTKSA-I Marvin 26.1 7 2026-09-22 +131944 SMILE CCCCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131944 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131944 InChIKey JVEFYXPCQBMMAA-DPXGSKNSSA-I Marvin 26.1 7 2026-09-22 +131948 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +131948 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +131948 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-22 +131957 SMILE CCCCCCCC\C=C\CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-22 +131957 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12+/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-22 +131957 InChIKey NNCBVXBBLABOCB-JXOMPUQVSA-N Marvin 26.1 7 2026-09-22 +131958 SMILE CC\C=C/C\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-22 +131958 InChI InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-22 +131958 InChIKey FFAHMRSFNLJTHE-WGHUZSCTSA-M Marvin 26.1 7 2026-09-22 +131962 SMILE CCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131962 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131962 InChIKey CSCVMTFVEARIET-WQIYAIRVSA-I Marvin 26.1 7 2026-09-22 +131964 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131964 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131964 InChIKey JBSCUHKPLGKXKH-KZTFMOQPSA-M Marvin 26.1 7 2026-09-22 +131965 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131965 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131965 InChIKey JBSCUHKPLGKXKH-LLZJRKGESA-M Marvin 26.1 7 2026-09-22 +131969 SMILE CCCCC\C=C/C[C@H]1O[C@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131969 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131969 InChIKey DXOYQVHGIODESM-LZXKBWHHSA-M Marvin 26.1 7 2026-09-22 +13197 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +131970 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131970 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131970 InChIKey DXOYQVHGIODESM-MFYAFOOZSA-M Marvin 26.1 7 2026-09-22 +131971 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-22 +131971 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-22 +131971 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-22 +131973 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H10N2O4 -2 Marvin 26.1 7 2026-09-22 +131973 InChI InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/p-2/t8-,12+/m1/s1 C14H10N2O4 -2 Marvin 26.1 7 2026-09-22 +131973 InChIKey CUYPWOPOBAHCCE-PELKAZGASA-L Marvin 26.1 7 2026-09-22 +131974 SMILE CCCCC\C=C/C\C=C/C[C@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131974 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131974 InChIKey DBWQSCSXHFNTMO-ZZMPYBMWSA-M Marvin 26.1 7 2026-09-22 +131975 SMILE CCCCC\C=C/C\C=C/C[C@@H]1O[C@@H]1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131975 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-/t18-,19+/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131975 InChIKey DBWQSCSXHFNTMO-QJVNBQAESA-M Marvin 26.1 7 2026-09-22 +131978 SMILE [O-]C(=O)C1=CC=CC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +131978 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1 C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +131978 InChIKey INPMVLIHPFWVLB-NSHDSACASA-L Marvin 26.1 7 2026-09-22 +131979 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +131979 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +131979 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +131980 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-22 +131980 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-22 +131980 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +131981 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3ccccc3N[C@@H]12 C13H11N2O2 -1 Marvin 26.1 7 2026-09-22 +131981 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,12,15H,7H2,(H,16,17)/p-1/t8-,12+/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-22 +131981 InChIKey RMSOWPIMGWWPCR-PELKAZGASA-M Marvin 26.1 7 2026-09-22 +131989 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C27H56NO7P 0 Marvin 26.1 7 2026-09-22 +131989 InChI InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1 C27H56NO7P 0 Marvin 26.1 7 2026-09-22 +131989 InChIKey WYIMORDZGCUBAA-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +131990 SMILE CC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131990 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-6,8-9,16-18,22-24,28,39-40H,4,7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +131990 InChIKey UAKGSVLISZWLCH-SCNZGMGCSA-I Marvin 26.1 7 2026-09-22 +131992 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131992 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +131992 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-22 +132003 SMILE [O-]C(=O)C1=CC=CC2=Nc3ccccc3N[C@@H]12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-22 +132003 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,12,15H,(H,16,17)/p-1/t12-/m0/s1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-22 +132003 InChIKey XMQOCNWUNJVNBJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +132005 SMILE [O-]C(=O)[C@@H]1C=CCC2=C1Nc1ccccc1N2 C13H11N2O2 -1 Marvin 26.1 7 2026-09-22 +132005 InChI InChI=1S/C13H12N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-6,8,14-15H,7H2,(H,16,17)/p-1/t8-/m1/s1 C13H11N2O2 -1 Marvin 26.1 7 2026-09-22 +132005 InChIKey WGOVWFNMPRCMBJ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +132008 SMILE N1c2ccccc2Nc2ccccc12 C12H10N2 0 Marvin 26.1 7 2026-09-22 +132008 InChI InChI=1S/C12H10N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8,13-14H C12H10N2 0 Marvin 26.1 7 2026-09-22 +132008 InChIKey IVURTNNWJAPOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +132011 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C15H26N2O8PS -3 Marvin 26.1 7 2026-09-22 +132011 InChI InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/p-3/t13-/m0/s1 C15H26N2O8PS -3 Marvin 26.1 7 2026-09-22 +132011 InChIKey PZIQDUSGQUZEBS-ZDUSSCGKSA-K Marvin 26.1 7 2026-09-22 +132012 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C17H30N2O8PS -3 Marvin 26.1 7 2026-09-22 +132012 InChI InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/p-3/t15-/m0/s1 C17H30N2O8PS -3 Marvin 26.1 7 2026-09-22 +132012 InChIKey KGMBPSVUBJAAEN-HNNXBMFYSA-K Marvin 26.1 7 2026-09-22 +132013 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H34N2O8PS -3 Marvin 26.1 7 2026-09-22 +132013 InChI InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/t17-/m0/s1 C19H34N2O8PS -3 Marvin 26.1 7 2026-09-22 +132013 InChIKey JIQRMRIKUIPMRV-KRWDZBQOSA-K Marvin 26.1 7 2026-09-22 +132014 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C21H38N2O8PS -3 Marvin 26.1 7 2026-09-22 +132014 InChI InChI=1S/C21H41N2O8PS/c1-4-5-6-7-8-9-10-11-18(25)33-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-31-32(28,29)30/h19,26H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H2,28,29,30)/p-3/t19-/m0/s1 C21H38N2O8PS -3 Marvin 26.1 7 2026-09-22 +132014 InChIKey WBQLWGUAQDSZRE-IBGZPJMESA-K Marvin 26.1 7 2026-09-22 +132015 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C23H42N2O8PS -3 Marvin 26.1 7 2026-09-22 +132015 InChI InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/p-3/t21-/m0/s1 C23H42N2O8PS -3 Marvin 26.1 7 2026-09-22 +132015 InChIKey MVHUOSAYFQKAMT-NRFANRHFSA-K Marvin 26.1 7 2026-09-22 +132016 SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +132016 InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +132016 InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-22 +132017 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H46N2O8PS -3 Marvin 26.1 7 2026-09-22 +132017 InChI InChI=1S/C25H49N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h23,30H,4-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/t23-/m0/s1 C25H46N2O8PS -3 Marvin 26.1 7 2026-09-22 +132017 InChIKey HDTINWYIVVMRIN-QHCPKHFHSA-K Marvin 26.1 7 2026-09-22 +132018 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +132018 InChI InChI=1S/C27H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h25,32H,4-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/t25-/m0/s1 C27H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +132018 InChIKey JSWBEHRITPIXLC-VWLOTQADSA-K Marvin 26.1 7 2026-09-22 +132019 SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +132019 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +132019 InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-22 +132020 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C35H57N2O11PS -4 Marvin 26.1 7 2026-09-22 +132020 InChI InChI=1S/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/p-4/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1 C35H57N2O11PS -4 Marvin 26.1 7 2026-09-22 +132020 InChIKey UPYNKWYJRGJDLW-PVNVRVFMSA-J Marvin 26.1 7 2026-09-22 +132021 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C38H63N2O11PS -4 Marvin 26.1 7 2026-09-22 +132021 InChI InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/p-4/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1 C38H63N2O11PS -4 Marvin 26.1 7 2026-09-22 +132021 InChIKey FIWSQOCVKNESKS-JWGNTNLOSA-J Marvin 26.1 7 2026-09-22 +132022 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +132022 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-22 +132022 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-22 +132023 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C12H20N2O8PRS -2 Marvin 26.1 7 2026-09-22 +132024 SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +132024 InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-22 +132024 InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-22 +132025 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +132025 InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +132025 InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-22 +132026 SMILE OCCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +132026 InChI InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-22 +132026 InChIKey LPMWIQNZVQKTBR-DYRGNDFMSA-M Marvin 26.1 7 2026-09-22 +132028 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +132028 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +132028 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-22 +132029 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +132029 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +132029 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-22 +132030 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +132030 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +132030 InChIKey GHCZAUBVMUEKKP-XROMFQGDSA-L Marvin 26.1 7 2026-09-22 +132031 SMILE CC(O)CCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +132031 InChI InChI=1S/C14H28O3/c1-13(15)11-9-7-5-3-2-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +132031 InChIKey KNFJWKJXKURGQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +132040 SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4RS -1 Marvin 26.1 7 2026-09-22 +132042 SMILE CCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C14H27NO4S -2 Marvin 26.1 7 2026-09-22 +132042 InChI InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)/p-2 C14H27NO4S -2 Marvin 26.1 7 2026-09-22 +132042 InChIKey KCFRUUYAXCDZNZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132043 SMILE CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C16H31NO4S -2 Marvin 26.1 7 2026-09-22 +132043 InChI InChI=1S/C16H33NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15-22(19,20)21/h2-15H2,1H3,(H,17,18)(H,19,20,21)/p-2 C16H31NO4S -2 Marvin 26.1 7 2026-09-22 +132043 InChIKey XPZFMHCHEWYIGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132045 SMILE CCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C18H35NO4S -2 Marvin 26.1 7 2026-09-22 +132045 InChI InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)/p-2 C18H35NO4S -2 Marvin 26.1 7 2026-09-22 +132045 InChIKey LPDJCYFKKSLKRO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132047 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-22 +132047 InChI InChI=1S/C20H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h2-19H2,1H3,(H,21,22)(H,23,24,25)/p-2 C20H39NO4S -2 Marvin 26.1 7 2026-09-22 +132047 InChIKey LMIJIHJZVURGQK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132048 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C22H43NO4S -2 Marvin 26.1 7 2026-09-22 +132048 InChI InChI=1S/C22H45NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h2-21H2,1H3,(H,23,24)(H,25,26,27)/p-2 C22H43NO4S -2 Marvin 26.1 7 2026-09-22 +132048 InChIKey VQNADUSXOPUIFY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132049 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H51NO4S -2 Marvin 26.1 7 2026-09-22 +132049 InChI InChI=1S/C26H53NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h2-25H2,1H3,(H,27,28)(H,29,30,31)/p-2 C26H51NO4S -2 Marvin 26.1 7 2026-09-22 +132049 InChIKey DDCFSFYOVZMRHL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +132060 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO4S -2 Marvin 26.1 7 2026-09-22 +132060 InChI InChI=1S/C22H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H35NO4S -2 Marvin 26.1 7 2026-09-22 +132060 InChIKey YUNYSWCRLRYOPO-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +132061 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-22 +132061 InChI InChI=1S/C22H37NO6S/c1-2-3-4-5-10-13-16-21(29-25)17-14-11-8-6-7-9-12-15-18-22(24)23-19-20-30(26,27)28/h7-11,13-14,17,21,25H,2-6,12,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-22 +132061 InChIKey SSECKXODJGCASI-KUJNIBRASA-L Marvin 26.1 7 2026-09-22 +132062 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCS([O-])(=O)=O C22H35NO6S -2 Marvin 26.1 7 2026-09-22 +132062 InChI InChI=1S/C22H37NO6S/c1-2-3-13-16-21(29-25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(24)23-19-20-30(26,27)28/h4-5,8-11,14,17,21,25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,24)(H,26,27,28)/p-2/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H35NO6S -2 Marvin 26.1 7 2026-09-22 +132062 InChIKey MGJLNRAMOCXZAS-BPVVGZHASA-L Marvin 26.1 7 2026-09-22 +132063 SMILE CCCCC[C@@H]1O[C@@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132063 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132063 InChIKey FRAUAYJDJWCREF-UZZJIDQZSA-M Marvin 26.1 7 2026-09-22 +132064 SMILE CCCCC[C@@H]1O[C@H]1C(O)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +132064 InChI InChI=1S/C18H32O4/c1-2-3-9-13-16-18(22-16)15(19)12-10-7-5-4-6-8-11-14-17(20)21/h10,12,15-16,18-19H,2-9,11,13-14H2,1H3,(H,20,21)/p-1/b12-10-/t15?,16-,18-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +132064 InChIKey UZCLYICSWADYGM-VHIAHCGJSA-M Marvin 26.1 7 2026-09-22 +132065 SMILE CCCCC[C@H]1O[C@H]1C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132065 InChI InChI=1S/C20H32O5/c1-2-3-10-14-18-19(24-18)16-17(25-23)13-11-8-6-4-5-7-9-12-15-20(21)22/h5-8,11,13,17-19,23H,2-4,9-10,12,14-16H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,13-11+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132065 InChIKey FRAUAYJDJWCREF-FEXRMQIKSA-M Marvin 26.1 7 2026-09-22 +132067 SMILE CCCCC[C@@H]1O[C@@H]1C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132067 InChI InChI=1S/C20H32O5/c1-2-3-8-14-18-19(24-18)15-10-7-5-4-6-9-12-17(25-23)13-11-16-20(21)22/h4,6-7,9-10,12,17-19,23H,2-3,5,8,11,13-16H2,1H3,(H,21,22)/p-1/b6-4-,10-7-,12-9+/t17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132067 InChIKey KTJVOVFOUDDZLQ-UDZUBBEJSA-M Marvin 26.1 7 2026-09-22 +132068 SMILE CCCCC[C@H]1O[C@H]1C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132068 InChI InChI=1S/C20H32O5/c1-2-3-7-14-18-19(24-18)15-10-6-9-13-17(25-23)12-8-4-5-11-16-20(21)22/h4,6,8-10,13,17-19,23H,2-3,5,7,11-12,14-16H2,1H3,(H,21,22)/p-1/b8-4-,10-6-,13-9+/t17-,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +132068 InChIKey LUBTVGBPYONJJZ-ZYWZSPIWSA-M Marvin 26.1 7 2026-09-22 +132070 SMILE CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +132070 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +132070 InChIKey URDQSJSEGRMOIT-FDMWOPBLSA-M Marvin 26.1 7 2026-09-22 +132071 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-22 +132071 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-22 +132071 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-22 +132072 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-22 +132072 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-22 +132072 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +132073 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO5 -2 Marvin 26.1 7 2026-09-22 +132073 InChI InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-2/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1 C22H33NO5 -2 Marvin 26.1 7 2026-09-22 +132073 InChIKey NZGFEPPUQFZWCS-DJNHXDDZSA-L Marvin 26.1 7 2026-09-22 +132074 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO5 -2 Marvin 26.1 7 2026-09-22 +132074 InChI InChI=1S/C23H37NO5/c1-3-4-5-6-11-14-17-21(29-28)18-15-12-9-7-8-10-13-16-19-22(25)24-20(2)23(26)27/h8-12,14-15,18,20-21,28H,3-7,13,16-17,19H2,1-2H3,(H,24,25)(H,26,27)/p-2/b10-8-,12-9-,14-11-,18-15+/t20-,21-/m0/s1 C23H35NO5 -2 Marvin 26.1 7 2026-09-22 +132074 InChIKey HEDNIHSKHKFUON-RTYQQCFVSA-L Marvin 26.1 7 2026-09-22 +132075 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO5 -1 Marvin 26.1 7 2026-09-22 +132075 InChI 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Marvin 26.1 7 2026-09-22 +132139 InChI InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/p-1/t7-/m1/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-22 +132139 InChIKey OWHGXOODGNBQRG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +132149 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +132149 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +132149 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-22 +132151 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +132151 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +132151 InChIKey DLGJWSVWTWEWBJ-ZDLRKIOHSA-L Marvin 26.1 7 2026-09-22 +132173 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/CO C20H32O 0 Marvin 26.1 7 2026-09-22 +132173 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,13,21H,7,10-12,14-15H2,1-5H3/b9-6+,16-8+,17-13+ C20H32O 0 Marvin 26.1 7 2026-09-22 +132173 InChIKey XEMSPUZLYVPKPX-SHGBQBHBSA-N Marvin 26.1 7 2026-09-22 +132174 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +132174 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +132174 InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +132183 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +132183 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +132183 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-22 +132200 SMILE CCCCC[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +132200 InChI InChI=1S/C30H49N3O10S/c1-2-3-9-13-24(35)25(17-15-21(34)12-10-7-5-4-6-8-11-14-27(37)38)44-20-23(29(41)32-19-28(39)40)33-26(36)18-16-22(31)30(42)43/h4,6-7,10,15,17,21-25,34-35H,2-3,5,8-9,11-14,16,18-20,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b6-4-,10-7-,17-15+/t21-,22-,23-,24-,25+/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +132200 InChIKey JHBHHPKTNQAMGQ-MHUJEVIJSA-J Marvin 26.1 7 2026-09-22 +132201 SMILE CCCCC[C@@H]1O[C@H]1\C=C\[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +132201 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+/t17-,18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +132201 InChIKey WLMZMBKVRPUYIG-CHDPIHKSSA-M Marvin 26.1 7 2026-09-22 +132210 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +132210 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64+,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +132210 InChIKey CALMUTCFVFZDOC-BHUBDZAQSA-J Marvin 26.1 7 2026-09-22 +132211 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-22 +132211 InChI InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-/m1/s1 C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-22 +132211 InChIKey VALAJJHDWQFMQN-YLMGTMOPSA-I Marvin 26.1 7 2026-09-22 +132218 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H29O5 -1 Marvin 26.1 7 2026-09-22 +132218 InChI InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +132218 InChIKey JIOJPWROWDJRKM-NNQKPOSRSA-M Marvin 26.1 7 2026-09-22 +132219 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +132219 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19+/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +132219 InChIKey ZPAJZAMPZXISSE-SIPVSCHGSA-M Marvin 26.1 7 2026-09-22 +132246 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-22 +132246 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-22 +132246 InChIKey XWCYDHJOKKGVHC-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +132248 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C12H20N3O7R2 1 Marvin 26.1 7 2026-09-22 +132255 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C30H42N2O2 0 Marvin 26.1 7 2026-09-22 +132255 InChI InChI=1S/C30H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(34)31-23-22-26-25-32-29-21-20-27(33)24-28(26)29/h6-7,9-10,12-13,15-16,20-21,24-25,32-33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)/b7-6-,10-9-,13-12-,16-15- C30H42N2O2 0 Marvin 26.1 7 2026-09-22 +132255 InChIKey QJDNHGXNNRLIGA-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +132256 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCC1C([O-])=[NH+]c2ccc(O)cc12 C30H41N2O3 -1 Marvin 26.1 7 2026-09-22 +132256 InChI InChI=1S/C30H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(34)31-23-22-26-27-24-25(33)20-21-28(27)32-30(26)35/h6-7,9-10,12-13,15-16,20-21,24,26,33H,2-5,8,11,14,17-19,22-23H2,1H3,(H,31,34)(H,32,35)/p-1/b7-6-,10-9-,13-12-,16-15- C30H41N2O3 -1 Marvin 26.1 7 2026-09-22 +132256 InChIKey NTJHTZJPDOWXMN-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +132259 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +132259 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,19,21-22H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+ C20H30O2 0 Marvin 26.1 7 2026-09-22 +132259 InChIKey IOELQUUUYMBPSA-RMWYGNQTSA-N Marvin 26.1 7 2026-09-22 +132278 SMILE CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132278 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24-,25+/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132278 InChIKey UURNKRUZAWHJOR-SDHSZQHLSA-N Marvin 26.1 7 2026-09-22 +132280 SMILE CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132280 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-10-13-16-24-25(35-24)17-14-11-9-12-15-18-26(29)32-21-23(28)22-34-36(30,31)33-20-19-27(2,3)4/h23-25,28H,5-22H2,1-4H3/t23-,24+,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132280 InChIKey UURNKRUZAWHJOR-DSNGMDLFSA-N Marvin 26.1 7 2026-09-22 +132285 SMILE CCCCCCCC\C=C/C(O)CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132285 InChI InChI=1S/C26H52NO8P/c1-5-6-7-8-9-10-11-14-17-24(28)18-15-12-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h14,17,24-25,28-29H,5-13,15-16,18-23H2,1-4H3/b17-14-/t24?,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132285 InChIKey LXMIXPWDURHZGB-SQRAKKIQSA-N Marvin 26.1 7 2026-09-22 +132286 SMILE CCCCCCCC(O)\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132286 InChI InChI=1S/C26H52NO8P/c1-5-6-7-11-14-17-24(28)18-15-12-9-8-10-13-16-19-26(30)33-22-25(29)23-35-36(31,32)34-21-20-27(2,3)4/h15,18,24-25,28-29H,5-14,16-17,19-23H2,1-4H3/b18-15-/t24?,25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +132286 InChIKey AWUQKIQOTXHCGE-VVBBKONWSA-N Marvin 26.1 7 2026-09-22 +132296 SMILE C[NH2+][C@@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +132296 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +132296 InChIKey KWGRBVOPPLSCSI-WCBMZHEXSA-O Marvin 26.1 7 2026-09-22 +132358 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +132358 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +132358 InChIKey LUWKGSHFDJJDAJ-LOVVWNRFSA-N Marvin 26.1 7 2026-09-22 +132361 SMILE C[C@@H](C[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H43N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +132367 SMILE O[C@@H]1[C@@H](O)[C@H]([*])O[C@@H]([C@H]1O)C([O-])=O C6H8O6R -1 Marvin 26.1 7 2026-09-22 +132368 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +132450 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O C40H58O2 0 Marvin 26.1 7 2026-09-22 +132450 InChI InChI=1S/C40H58O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-17,19-29,41-42H,18,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H58O2 0 Marvin 26.1 7 2026-09-22 +132450 InChIKey NJDYXCXZPKNDPR-ABMRICDRSA-N Marvin 26.1 7 2026-09-22 +13248 SMILE [*]C(=O)Nc1ccccc1 C7H6NOR 0 Marvin 26.1 7 2026-09-22 +132525 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])([O-])=O)O[C@@H]1CO C16H26N2O14PR -2 Marvin 26.1 7 2026-09-22 +132529 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C20H32N4O12R3 1 Marvin 26.1 7 2026-09-22 +132537 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C92H153N4O72R2 1 Marvin 26.1 7 2026-09-22 +132569 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H49N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +132570 SMILE C[C@H](C[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H43N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +132727 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +132727 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +132727 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-22 +132734 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-22 +132734 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-22 +132734 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +132737 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-22 +132737 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-22 +132737 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-22 +132749 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-22 +132749 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-22 +132749 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +132750 SMILE CCC(C)(C)O C5H12O 0 Marvin 26.1 7 2026-09-22 +132750 InChI InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 C5H12O 0 Marvin 26.1 7 2026-09-22 +132750 InChIKey MSXVEPNJUHWQHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +132752 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-22 +132752 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +132752 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +132946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +132946 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +132946 InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-22 +132977 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +132977 InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +132977 InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-22 +132978 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +132978 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +132978 InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-22 +132987 SMILE [NH3+][C@@H](C[S@@](=O)CC=C)C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-22 +132987 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11-/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-22 +132987 InChIKey XUHLIQGRKRUKPH-DYEAUMGKSA-N Marvin 26.1 7 2026-09-22 +133000 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-22 +133000 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-22 +133000 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-22 +133003 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-22 +133003 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-22 +133003 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-22 +133011 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +133011 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +133011 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-22 +133012 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +133012 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +133012 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-22 +133029 SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2R2S 1 Marvin 26.1 7 2026-09-22 +133039 SMILE CCCCCCCC(=O)CC(=O)c1ccccc1N C16H23NO2 0 Marvin 26.1 7 2026-09-22 +133039 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-9-13(18)12-16(19)14-10-7-8-11-15(14)17/h7-8,10-11H,2-6,9,12,17H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-22 +133039 InChIKey ZJDQJGJPYGJSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133041 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4R 0 Marvin 26.1 7 2026-09-22 +133042 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4R 0 Marvin 26.1 7 2026-09-22 +133043 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2R 2 Marvin 26.1 7 2026-09-22 +133044 SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2R 2 Marvin 26.1 7 2026-09-22 +133045 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4RS 0 Marvin 26.1 7 2026-09-22 +133050 SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2R 0 Marvin 26.1 7 2026-09-22 +133063 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5RS -1 Marvin 26.1 7 2026-09-22 +133069 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C44H58N11O10 -3 Marvin 26.1 7 2026-09-22 +133069 InChI InChI=1S/C44H61N11O10/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48)/p-3/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C44H58N11O10 -3 Marvin 26.1 7 2026-09-22 +133069 InChIKey VCEHWDBVPZFHAG-POFDKVPJSA-K Marvin 26.1 7 2026-09-22 +133084 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +133084 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h12-13,15-19,23H,2-11,14H2,1H3,(H,21,22)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +133084 InChIKey QXCRWNZYEVOQMB-CDIPTNKSSA-M Marvin 26.1 7 2026-09-22 +133105 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H31O5S -1 Marvin 26.1 7 2026-09-22 +133105 InChI InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 C19H31O5S -1 Marvin 26.1 7 2026-09-22 +133105 InChIKey KWYNDVHEQWYGIL-KHOSGYARSA-M Marvin 26.1 7 2026-09-22 +133132 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133132 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133132 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-22 +133133 SMILE CC\C=C/C[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-22 +133133 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h3-4,6-7,12-13,15-19,23H,2,5,8-11,14H2,1H3,(H,21,22)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-22 +133133 InChIKey LRRNKTJTXRCNJX-SAMSIYEGSA-M Marvin 26.1 7 2026-09-22 +133134 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133134 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h3-4,6-7,12-13,15-19,21H,2,5,8-11,14H2,1H3,(H,22,23)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133134 InChIKey PVTQTOGPOPGQGE-SAMSIYEGSA-M Marvin 26.1 7 2026-09-22 +133241 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]C([O-])=O C23H32N7O19P3RS -4 Marvin 26.1 7 2026-09-22 +133242 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +133243 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +133300 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +133301 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +133304 SMILE Nc1ccccc1C(=O)SC[C@H]([NH2+][*])C([*])=O C10H11N2O2R2S 1 Marvin 26.1 7 2026-09-22 +133309 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133309 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133309 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-22 +133319 SMILE CCCCC\C=C/CC(=O)CC\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133319 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-9,11,15,19,22H,2-5,10,12-14,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,15-11-/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133319 InChIKey AHHXLFNPCWCNQF-WWIKSGRJSA-M Marvin 26.1 7 2026-09-22 +133345 SMILE CCCCC\C=C/C\C=C/C(O)\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +133345 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,9-8-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +133345 InChIKey ZUOCVLADVGGUGH-OVMCANAPSA-M Marvin 26.1 7 2026-09-22 +133346 SMILE OCCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133346 InChI InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,19,21,23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133346 InChIKey CZWPUWRHQBAXJS-RBQYXHKQSA-M Marvin 26.1 7 2026-09-22 +133356 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3RS 1 Marvin 26.1 7 2026-09-22 +133358 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4RS 0 Marvin 26.1 7 2026-09-22 +133359 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C10H17N2O4RS 0 Marvin 26.1 7 2026-09-22 +133360 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C12H18N2O5RS -1 Marvin 26.1 7 2026-09-22 +133361 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([*])=O C10H19N3O3RS 1 Marvin 26.1 7 2026-09-22 +133362 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C([*])=O C12H20N3O4RS 0 Marvin 26.1 7 2026-09-22 +133367 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-22 +133367 InChI InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-22 +133367 InChIKey IKFAUGXNBOBQDM-XFMPMKITSA-M Marvin 26.1 7 2026-09-22 +133368 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133368 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133368 InChIKey KPRHYAOSTOHNQA-NNQKPOSRSA-M Marvin 26.1 7 2026-09-22 +133369 SMILE CC(=O)NCC([*])=O C4H6NO2R 0 Marvin 26.1 7 2026-09-22 +133370 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133370 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133370 InChIKey MYHXHCUNDDAEOZ-FOSBLDSVSA-M Marvin 26.1 7 2026-09-22 +133371 SMILE CC(C)[C@H](NC(C)=O)C([*])=O C7H12NO2R 0 Marvin 26.1 7 2026-09-22 +133372 SMILE CC(=O)N[C@@H](CS)C([*])=O C5H8NO2RS 0 Marvin 26.1 7 2026-09-22 +133374 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +133374 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +133374 InChIKey VKTIONYPMSCHQI-XAGFEHLVSA-M Marvin 26.1 7 2026-09-22 +133375 SMILE C[C@@H](O)[C@H](NC(C)=O)C([*])=O C6H10NO3R 0 Marvin 26.1 7 2026-09-22 +133377 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([*])=O C11H22N2O2RS 1 Marvin 26.1 7 2026-09-22 +133378 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C([*])=O C13H23N2O3RS 0 Marvin 26.1 7 2026-09-22 +133379 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C([*])=O C13H23N2O3RS 0 Marvin 26.1 7 2026-09-22 +133380 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C([*])=O C11H22N2O2RS 1 Marvin 26.1 7 2026-09-22 +133382 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C([*])=O C16H21N2O3RS 0 Marvin 26.1 7 2026-09-22 +133383 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([*])=O C14H20N2O2RS 1 Marvin 26.1 7 2026-09-22 +133384 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C16H21N2O4RS 0 Marvin 26.1 7 2026-09-22 +133385 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C14H20N2O3RS 1 Marvin 26.1 7 2026-09-22 +133386 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C18H22N3O3RS 0 Marvin 26.1 7 2026-09-22 +133387 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C16H21N3O2RS 1 Marvin 26.1 7 2026-09-22 +133391 SMILE CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC([O-])=O)C(=O)CC1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133391 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133391 InChIKey PRFXRIUZNKLRHM-HKVRTXJWSA-M Marvin 26.1 7 2026-09-22 +133392 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133392 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133392 InChIKey CMBOTAQMTNMTBD-KLASNZEFSA-M Marvin 26.1 7 2026-09-22 +133393 SMILE CCCCC[C@H](O)\C=C\C1=C(CCCCCCC([O-])=O)C(=O)CC1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133393 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133393 InChIKey YBHMPNRDOVPQIN-VSOYFRJCSA-M Marvin 26.1 7 2026-09-22 +133396 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133396 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +133396 InChIKey UQOQENZZLBSFKO-POPPZSFYSA-M Marvin 26.1 7 2026-09-22 +133398 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([*])=O C8H16N2O2RS 1 Marvin 26.1 7 2026-09-22 +133399 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C([*])=O C10H17N2O3RS 0 Marvin 26.1 7 2026-09-22 +133400 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C([*])=O C10H17N2O4RS 0 Marvin 26.1 7 2026-09-22 +133401 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C([*])=O C8H16N2O3RS 1 Marvin 26.1 7 2026-09-22 +133402 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C([*])=O C12H21N2O3RS 0 Marvin 26.1 7 2026-09-22 +133403 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C([*])=O C10H20N2O2RS 1 Marvin 26.1 7 2026-09-22 +133404 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C([*])=O C11H19N2O4RS 0 Marvin 26.1 7 2026-09-22 +133405 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([*])=O C9H18N2O3RS 1 Marvin 26.1 7 2026-09-22 +133406 SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C([*])=O C13H25N3O3RS 1 Marvin 26.1 7 2026-09-22 +133407 SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C11H24N3O2RS 2 Marvin 26.1 7 2026-09-22 +133408 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +133408 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h16-17,19,23H,2-14H2,1H3,(H,24,25)/p-1/t16-,17-,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 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[NH3+]C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +133443 SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H24N2O7R2 2 Marvin 26.1 7 2026-09-22 +133452 SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H34N2O12R2 2 Marvin 26.1 7 2026-09-22 +133455 SMILE CCCCCCC\C=C\C=O C10H18O 0 Marvin 26.1 7 2026-09-22 +133455 InChI InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ C10H18O 0 Marvin 26.1 7 2026-09-22 +133455 InChIKey MMFCJPPRCYDLLZ-CMDGGOBGSA-N Marvin 26.1 7 2026-09-22 +133456 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H48NO7P 0 Marvin 26.1 7 2026-09-22 +133456 InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 C26H48NO7P 0 Marvin 26.1 7 2026-09-22 +133456 InChIKey WKQNRCYKYCKESD-YVHLTTHBSA-N Marvin 26.1 7 2026-09-22 +133457 SMILE CCCCC\C=C\C(C)=O C9H16O 0 Marvin 26.1 7 2026-09-22 +133457 InChI InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+ C9H16O 0 Marvin 26.1 7 2026-09-22 +133457 InChIKey HDKLIZDXVUCLHQ-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +133470 SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +133479 SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2R3S 1 Marvin 26.1 7 2026-09-22 +133482 SMILE [O-]C(=O)C[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +133482 InChI InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m0/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +133482 InChIKey VAFNMNRKDDAKRM-NSHDSACASA-K Marvin 26.1 7 2026-09-22 +133491 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +133491 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +133491 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-22 +133497 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +133497 InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +133497 InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +133499 SMILE CSCC\C(=C\C([O-])=O)C([O-])=O C7H8O4S -2 Marvin 26.1 7 2026-09-22 +133499 InChI InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4- C7H8O4S -2 Marvin 26.1 7 2026-09-22 +133499 InChIKey FCGNCJNTFRMBQY-PLNGDYQASA-L Marvin 26.1 7 2026-09-22 +133500 SMILE CSCCC\C(=C\C([O-])=O)C([O-])=O C8H10O4S -2 Marvin 26.1 7 2026-09-22 +133500 InChI InChI=1S/C8H12O4S/c1-13-4-2-3-6(8(11)12)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/p-2/b6-5- C8H10O4S -2 Marvin 26.1 7 2026-09-22 +133500 InChIKey RQAOZCCKOFEXBK-WAYWQWQTSA-L Marvin 26.1 7 2026-09-22 +133501 SMILE CSCCCC(C(O)C([O-])=O)C([O-])=O C8H12O5S -2 Marvin 26.1 7 2026-09-22 +133501 InChI InChI=1S/C8H14O5S/c1-14-4-2-3-5(7(10)11)6(9)8(12)13/h5-6,9H,2-4H2,1H3,(H,10,11)(H,12,13)/p-2 C8H12O5S -2 Marvin 26.1 7 2026-09-22 +133501 InChIKey SQXVIIOPMYSNCP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +133506 SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +133507 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +133509 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +133510 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +133514 SMILE CCCCCCC(O)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-22 +133514 InChI InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-22 +133514 InChIKey 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InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +133529 InChIKey DEKNNWJXAQTLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133577 SMILE CC(C)CC(O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-22 +133577 InChI InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/p-1 C6H11O3 -1 Marvin 26.1 7 2026-09-22 +133577 InChIKey LVRFTAZAXQPQHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133598 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +133598 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +133598 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-22 +133603 SMILE CS([O-])=O CH3O2S -1 Marvin 26.1 7 2026-09-22 +133603 InChI InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)/p-1 CH3O2S -1 Marvin 26.1 7 2026-09-22 +133603 InChIKey XNEFVTBPCXGIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133606 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H82O13P -1 Marvin 26.1 7 2026-09-22 +133606 InChI InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H82O13P -1 Marvin 26.1 7 2026-09-22 +133606 InChIKey KRTOMQDUKGRFDJ-ZAHDIIMDSA-M Marvin 26.1 7 2026-09-22 +133618 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-22 +133618 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-22 +133618 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-22 +133661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +133661 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +133661 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-22 +133673 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-22 +133673 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-22 +133673 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +133674 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-22 +133674 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-22 +133674 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133681 SMILE CCc1ccc(OS([O-])(=O)=O)cc1 C8H9O4S -1 Marvin 26.1 7 2026-09-22 +133681 InChI InChI=1S/C8H10O4S/c1-2-7-3-5-8(6-4-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)/p-1 C8H9O4S -1 Marvin 26.1 7 2026-09-22 +133681 InChIKey DWZGLEPNCRFCEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133696 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-22 +133696 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-22 +133696 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-22 +133697 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-22 +133697 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-22 +133697 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-22 +133723 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-22 +133723 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-22 +133723 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-22 +133732 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-22 +133732 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-22 +133738 SMILE CCCCC(O)C([O-])=O C6H11O3 -1 Marvin 26.1 7 2026-09-22 +133738 InChI InChI=1S/C6H12O3/c1-2-3-4-5(7)6(8)9/h5,7H,2-4H2,1H3,(H,8,9)/p-1 C6H11O3 -1 Marvin 26.1 7 2026-09-22 +133738 InChIKey NYHNVHGFPZAZGA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133741 SMILE CCCCCCCCC\C=C\C=O C12H22O 0 Marvin 26.1 7 2026-09-22 +133741 InChI InChI=1S/C12H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h10-12H,2-9H2,1H3/b11-10+ C12H22O 0 Marvin 26.1 7 2026-09-22 +133741 InChIKey SSNZFFBDIMUILS-ZHACJKMWSA-N Marvin 26.1 7 2026-09-22 +133743 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +133743 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +133743 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +133752 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-22 +133752 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-22 +133752 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +133756 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3c(-c3c(OC)cc4cc5OC(C)(O)CC(=O)c5c(O)c4c3OC)c2c1 C32H30O12 0 Marvin 26.1 7 2026-09-22 +133756 InChI InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3 C32H30O12 0 Marvin 26.1 7 2026-09-22 +133756 InChIKey VIFQAHKDYKZMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133763 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-22 +133763 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-22 +133763 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133768 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133768 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133768 InChIKey XUKIKVBUXFVHNV-PVBZBVPYSA-J Marvin 26.1 7 2026-09-22 +133769 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](CC(=O)[C@@H]1C\C=C/CCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133769 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133769 InChIKey XUKIKVBUXFVHNV-APJWUDRJSA-J Marvin 26.1 7 2026-09-22 +133771 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133771 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25+/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133771 InChIKey RJCPXHXLCWWGHO-PVBZBVPYSA-J Marvin 26.1 7 2026-09-22 +133772 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@H](CC1=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133772 InChI InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b7-4-,13-12+/t19-,20+,21+,22-,23-,25-/m0/s1 C30H43N3O10S -4 Marvin 26.1 7 2026-09-22 +133772 InChIKey RJCPXHXLCWWGHO-APJWUDRJSA-J Marvin 26.1 7 2026-09-22 +133778 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +133778 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +133778 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-22 +133795 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +133795 InChI InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +133795 InChIKey BNHQALRBDJVUQB-YTQNUIGOSA-M Marvin 26.1 7 2026-09-22 +133796 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133796 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h5-8,11-14,16,19,21,25H,2-4,9-10,15,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m0/s1 C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133796 InChIKey ISPMDQHJXOPONJ-RUPKWMQGSA-M Marvin 26.1 7 2026-09-22 +133797 SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133797 InChI InChI=1S/C22H34O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11,13,15-16,19,21,25H,2,4,9-10,12,14,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,15-3-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133797 InChIKey PQYYUXHETXYOCV-UCMLWGQMSA-M Marvin 26.1 7 2026-09-22 +133798 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCCCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133798 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10,12-13,15-16,19,21,25H,2,5,8-9,11,14,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133798 InChIKey XHMXFEYXNLBDKE-GZVODVPDSA-M Marvin 26.1 7 2026-09-22 +133799 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133799 InChI InChI=1S/C22H34O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h6-7,10-16,19,21,25H,2-5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b7-6-,13-10-,14-11-,15-12-,19-16+ C22H33O4 -1 Marvin 26.1 7 2026-09-22 +133799 InChIKey UFJZZVIIOQTESD-OTAJNUQNSA-M Marvin 26.1 7 2026-09-22 +133812 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +133812 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17?,18-,19-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +133812 InChIKey ZPAJZAMPZXISSE-JXZUESEDSA-M Marvin 26.1 7 2026-09-22 +133819 SMILE CCCCCC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +133819 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H31O3 -1 Marvin 26.1 7 2026-09-22 +133819 InChIKey HNICUWMFWZBIFP-BSZOFBHHSA-M Marvin 26.1 7 2026-09-22 +133820 SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +133820 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-22 +133820 InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-22 +133821 SMILE CC\C=C/C[C@@H](O)\C=C\C=C/C=C/C=C/C(O)C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133821 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9+,14-10+/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133821 InChIKey ZZMKOZNTEJVKRY-GUBQSTNLSA-M Marvin 26.1 7 2026-09-22 +133822 SMILE CC[C@@H](O)\C=C\C=C/CC(O)\C=C\C=C\C=C/C(O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133822 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18?,19?/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +133822 InChIKey AOPOCGPBAIARAV-OFVAGIAISA-M Marvin 26.1 7 2026-09-22 +133825 SMILE COc1cc(OC)c2c(O)c3C(=O)CC(C)(O)Oc3cc2c1 C16H16O6 0 Marvin 26.1 7 2026-09-22 +133825 InChI InChI=1S/C16H16O6/c1-16(19)7-10(17)14-12(22-16)5-8-4-9(20-2)6-11(21-3)13(8)15(14)18/h4-6,18-19H,7H2,1-3H3 C16H16O6 0 Marvin 26.1 7 2026-09-22 +133825 InChIKey ZYTKFYQKQVYVMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +133867 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +133867 InChIKey XTZSKDGCELJMAX-RVJRVLLYSA-H Marvin 26.1 7 2026-09-22 +133892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-22 +133892 InChI InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71-,72-,73+,74-,75-,76-,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-22 +133892 InChIKey KFPAGFLTIOIHLD-WDHAKQNGSA-H Marvin 26.1 7 2026-09-22 +133898 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccccc12 C22H13N3O4 -2 Marvin 26.1 7 2026-09-22 +133898 InChI InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29)/p-2 C22H13N3O4 -2 Marvin 26.1 7 2026-09-22 +133898 InChIKey FZDVNXHYGMEEDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +133899 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-22 +133899 InChI InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +133899 InChIKey CXDIKCDVBUPCCG-HCCKYKKOSA-M Marvin 26.1 7 2026-09-22 +133900 SMILE CCCCC[C@H](OO)[C@H](OO)\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +133900 InChI InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +133900 InChIKey USYFDKIQMRDNHC-PEPUZGFWSA-M Marvin 26.1 7 2026-09-22 +133902 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=CC(=O)NC1=O C9H10N2O7PR2 -1 Marvin 26.1 7 2026-09-22 +133903 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133903 InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +133903 InChIKey NNPWRKSGORGTIM-HCCKYKKOSA-M Marvin 26.1 7 2026-09-22 +133907 SMILE OSC#N CHNOS 0 Marvin 26.1 7 2026-09-22 +133907 InChI InChI=1S/CHNOS/c2-1-4-3/h3H CHNOS 0 Marvin 26.1 7 2026-09-22 +133907 InChIKey ZCZCOXLLICTZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133927 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-22 +133927 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-22 +133927 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +133928 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C22H18N4O4 0 Marvin 26.1 7 2026-09-22 +133928 InChI InChI=1S/C22H18N4O4/c23-19(21(27)28)17(13-9-25-15-7-3-1-5-11(13)15)18(20(24)22(29)30)14-10-26-16-8-4-2-6-12(14)16/h1-10,17-18,23-26H,(H,27,28)(H,29,30) C22H18N4O4 0 Marvin 26.1 7 2026-09-22 +133928 InChIKey CKBGWXPNAUCVQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133929 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +133929 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +133929 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133930 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-22 +133930 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-22 +133930 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-22 +133931 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133931 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133931 InChIKey OSXOPUBJJDUAOJ-MBYQGORISA-M Marvin 26.1 7 2026-09-22 +133932 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133932 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133932 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-22 +133933 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133933 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133933 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +133934 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133934 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +133934 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +133935 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-22 +133935 InChI InChI=1S/C22H34O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,14,16,20-21H,2,5-6,11-13,15,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,16-14- C22H33O3 -1 Marvin 26.1 7 2026-09-22 +133935 InChIKey LKOFAUCMWTWGQQ-OUVYEZRBSA-M Marvin 26.1 7 2026-09-22 +133936 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-22 +133936 InChI InChI=1S/C22H34O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,12,14-15,20-21H,2,4,9-11,13,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-3-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-22 +133936 InChIKey QQYGVFSESLSOGB-JRGWTXQPSA-M Marvin 26.1 7 2026-09-22 +133937 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCCCC([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-22 +133937 InChI InChI=1S/C22H34O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,11-12,14-15,20-21H,2,5,8-10,13,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,14-11-,15-12- C22H33O3 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h5-9,11-13,17-18,20-21,25-26H,2-4,10,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,11-6-,17-12+,18-13-/t20-,21?/m0/s1 C22H33O6 -1 Marvin 26.1 7 2026-09-22 +133949 InChIKey OBXRYBLVMCAPKM-WRMGERKZSA-M Marvin 26.1 7 2026-09-22 +133950 SMILE CC\C=C/CC(OO)\C=C\C=C/C=C\C(C\C=C/CCCCCC([O-])=O)OO C22H33O6 -1 Marvin 26.1 7 2026-09-22 +133950 InChI InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,6,8-13,17-18,20-21,25-26H,2,4-5,7,14-16,19H2,1H3,(H,23,24)/p-1/b9-8-,10-3-,11-6-,17-12+,18-13- C22H33O6 -1 Marvin 26.1 7 2026-09-22 +133950 InChIKey CLKAMUBRHDJOAX-OKNVVHAFSA-M Marvin 26.1 7 2026-09-22 +133952 SMILE CC(=O)CC1=CC([O-])=CC(=O)O1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +133952 InChI InChI=1S/C8H8O4/c1-5(9)2-7-3-6(10)4-8(11)12-7/h3-4,10H,2H2,1H3/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +133952 InChIKey STVPTNMFKNDFLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +133958 SMILE CCc1c(C)c(O)c(C)c(O)c1C=O C11H14O3 0 Marvin 26.1 7 2026-09-22 +133958 InChI InChI=1S/C11H14O3/c1-4-8-6(2)10(13)7(3)11(14)9(8)5-12/h5,13-14H,4H2,1-3H3 C11H14O3 0 Marvin 26.1 7 2026-09-22 +133958 InChIKey UVMVOFJDJJPWBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +133959 SMILE COc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C16H3O3R9 0 Marvin 26.1 7 2026-09-22 +133968 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +133969 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +133970 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C47H62NO8PR2 0 Marvin 26.1 7 2026-09-22 +133972 SMILE [O-][N+](=O)C[*] CH2NO2R 0 Marvin 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InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-22 +133977 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +133978 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H23O5S -1 Marvin 26.1 7 2026-09-22 +133978 InChI InChI=1S/C20H24O5S/c1-3-20(21)11-9-18-17-6-4-13-12-14(25-26(22,23)24)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21H,4,6,8-11H2,2H3,(H,22,23,24)/p-1/t16-,17-,18+,19+,20+/m1/s1 C20H23O5S -1 Marvin 26.1 7 2026-09-22 +133978 InChIKey WLGIWVFFGMPRLM-SLHNCBLASA-M Marvin 26.1 7 2026-09-22 +133979 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OC(CO)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-22 +133979 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-22 +133979 InChIKey OCYWGBZEVKVWBQ-PQGWWSFGSA-N Marvin 26.1 7 2026-09-22 +133985 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +133985 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +133985 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-22 +133987 SMILE CC\C=C/C[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +133987 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +133987 InChIKey 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InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9- C20H36NO3 -1 Marvin 26.1 7 2026-09-22 +133992 InChIKey HPFXACZRFJDURI-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +133993 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +133993 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +133993 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +133995 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=CC(=O)C[C@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +133995 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +133995 InChIKey VEXDOCFQMVMPHJ-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +133996 SMILE COc1cc2c(C[NH+]3CC[C@]22C=CC(=O)C[C@@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +133996 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +133996 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +134001 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +134001 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +134001 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +134019 SMILE OO[*]C(O)=O CH2O4R 0 Marvin 26.1 7 2026-09-22 +134020 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C27H42NO3 -1 Marvin 26.1 7 2026-09-22 +134020 InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1 C27H42NO3 -1 Marvin 26.1 7 2026-09-22 +134020 InChIKey UWKNPULCJWBBDD-JRUKXMRZSA-M Marvin 26.1 7 2026-09-22 +134022 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C29H39NO3 -2 Marvin 26.1 7 2026-09-22 +134022 InChI InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO3 -2 Marvin 26.1 7 2026-09-22 +134022 InChIKey YHLNAFGXMQKMQX-CYPURTGSSA-L Marvin 26.1 7 2026-09-22 +134031 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C21H37NO4 -2 Marvin 26.1 7 2026-09-22 +134031 InChI InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-2/b10-9-/t19-/m0/s1 C21H37NO4 -2 Marvin 26.1 7 2026-09-22 +134031 InChIKey MBDKGXAMSZIDKF-VJIACCKLSA-L Marvin 26.1 7 2026-09-22 +134033 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C23H39N2O4 -3 Marvin 26.1 7 2026-09-22 +134033 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-22 +134033 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-22 +134035 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +134035 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +134035 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-22 +134041 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C20H37NO3 -2 Marvin 26.1 7 2026-09-22 +134041 InChI InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)/p-2 C20H37NO3 -2 Marvin 26.1 7 2026-09-22 +134041 InChIKey UEYROBDNFIWNST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +134042 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C18H32NO3 -1 Marvin 26.1 7 2026-09-22 +134042 InChI InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h7-8H,2-6,9-16H2,1H3,(H,19,20)(H,21,22)/p-1/b8-7- C18H32NO3 -1 Marvin 26.1 7 2026-09-22 +134042 InChIKey YWPIANMBCWTPEE-FPLPWBNLSA-M Marvin 26.1 7 2026-09-22 +134051 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134051 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-10,13,16,19,23H,2-5,8,11-12,14-15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-13+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134051 InChIKey FPEWUPLSXZKPMU-NAFMLRNLSA-M Marvin 26.1 7 2026-09-22 +134052 SMILE CCCCC\C=C/C\C=C/C(OO)\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134052 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-10-13-16-19(24-23)17-14-11-8-9-12-15-18-20(21)22/h6-7,13-14,16-17,19,23H,2-5,8-12,15,18H2,1H3,(H,21,22)/p-1/b7-6-,16-13-,17-14- C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134052 InChIKey PLVFLCHPIRQAAD-NOWHTQDTSA-M Marvin 26.1 7 2026-09-22 +134053 SMILE CCCCC\C=C/C=C/C(C\C=C/CCCCCCC([O-])=O)OO C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134053 InChI InChI=1S/C20H34O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h7,10-11,13-14,16,19,23H,2-6,8-9,12,15,17-18H2,1H3,(H,21,22)/p-1/b10-7-,14-11-,16-13+ C20H33O4 -1 Marvin 26.1 7 2026-09-22 +134053 InChIKey XXJNUAYGKYFCTM-KMHGCERFSA-M Marvin 26.1 7 2026-09-22 +134054 SMILE CCCCC\C=C/C\C=C/C=C1\O[C@@H]1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +134054 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,15,19H,2-5,8,11,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10-,18-15-/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +134054 InChIKey PVKOQJATMIOZNV-DXJGWMFSSA-M Marvin 26.1 7 2026-09-22 +134055 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +134055 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +134055 InChIKey YZBZORUZOSCZRN-DCUPSMFCSA-M Marvin 26.1 7 2026-09-22 +134056 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-22 +134056 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +134056 InChIKey FKUQDPQMNVKDHV-GXIKJMEPSA-M Marvin 26.1 7 2026-09-22 +134057 SMILE CC\C=C/C\C=C/C\C=C/C=C/C(C\C=C/C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-22 +134057 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-12-15-18-21(26-25)19-16-13-10-11-14-17-20-22(23)24/h3-4,6-7,9,11-16,18,21,25H,2,5,8,10,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-22 +134057 InChIKey YBZVZSNFGOPPCL-SKSHMZPZSA-M Marvin 26.1 7 2026-09-22 +134058 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-22 +134058 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-22 +134058 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +134059 SMILE CCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C26H42N2O2 0 Marvin 26.1 7 2026-09-22 +134059 InChI InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) C26H42N2O2 0 Marvin 26.1 7 2026-09-22 +134059 InChIKey AKQOZSXOPVLUHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134064 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H44N2O2 0 Marvin 26.1 7 2026-09-22 +134064 InChI InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9- C28H44N2O2 0 Marvin 26.1 7 2026-09-22 +134064 InChIKey LCQKHZYXPCLVBI-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +134065 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H46N2O2 0 Marvin 26.1 7 2026-09-22 +134065 InChI InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h18-19,22-23,30-31H,2-17,20-21H2,1H3,(H,29,32) C28H46N2O2 0 Marvin 26.1 7 2026-09-22 +134065 InChIKey FKWHKBXVLNKTGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134070 SMILE CCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C14H18N2O2 0 Marvin 26.1 7 2026-09-22 +134070 InChI InChI=1S/C14H18N2O2/c1-2-3-14(18)15-7-6-10-9-16-13-5-4-11(17)8-12(10)13/h4-5,8-9,16-17H,2-3,6-7H2,1H3,(H,15,18) C14H18N2O2 0 Marvin 26.1 7 2026-09-22 +134070 InChIKey RJNBGVJXJBZVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134072 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C53H102NO9P -2 Marvin 26.1 7 2026-09-22 +134072 InChI InChI=1S/C53H104NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/t50-/m1/s1 C53H102NO9P -2 Marvin 26.1 7 2026-09-22 +134072 InChIKey KYTVUROWHYYKEL-VCZQVZGSSA-L Marvin 26.1 7 2026-09-22 +134079 SMILE CC\C=C/C\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-22 +134079 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h3-4,6-7,9-11,13-14,16,19,23H,2,5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +134079 InChIKey FKUQDPQMNVKDHV-CLXNAOOQSA-M Marvin 26.1 7 2026-09-22 +134086 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2R10 0 Marvin 26.1 7 2026-09-22 +134087 SMILE [O-]c1c([o+]c2c([*])c([*])c([*])c([*])c2c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15O2R10 0 Marvin 26.1 7 2026-09-22 +134088 SMILE O[C@@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2R10 0 Marvin 26.1 7 2026-09-22 +134089 SMILE O[C@H]1C([*])c2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2R10 0 Marvin 26.1 7 2026-09-22 +134090 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C22H37N2O16R 0 Marvin 26.1 7 2026-09-22 +134093 SMILE CC([O-])=NCP(O)([O-])=O C3H6NO4P -2 Marvin 26.1 7 2026-09-22 +134093 InChI InChI=1S/C3H8NO4P/c1-3(5)4-2-9(6,7)8/h2H2,1H3,(H,4,5)(H2,6,7,8)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-22 +134093 InChIKey FDNUAHPLMXZWLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +134098 SMILE C[C@@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +134098 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m0/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +134098 InChIKey UIQSKEDQPSEGAU-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +134099 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +134099 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +134099 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +134102 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +134102 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +134102 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +134103 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](CC(C)C)C([O-])=O C26H42NO3 -1 Marvin 26.1 7 2026-09-22 +134103 InChI InChI=1S/C26H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23(2)3/h8-9,11-12,14-15,17-18,23-24H,4-7,10,13,16,19-22H2,1-3H3,(H,27,28)(H,29,30)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C26H42NO3 -1 Marvin 26.1 7 2026-09-22 +134103 InChIKey WNCPUJGFGSAQTQ-FBDUAZINSA-M Marvin 26.1 7 2026-09-22 +134110 SMILE CC\C=C/C\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +134110 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h3-4,11-12,14-15,17,21H,2,5-10,13,16H2,1H3,(H,19,20)/p-1/b4-3-,14-11-,15-12-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +134110 InChIKey RYAKCZURVOCRAI-TYAFUOHSSA-M Marvin 26.1 7 2026-09-22 +134116 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134116 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134116 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-22 +134119 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134119 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134119 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M Marvin 26.1 7 2026-09-22 +134121 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H]([C@@H](C)CC)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +134121 InChI InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +134121 InChIKey TYWACVZIFBZIQZ-BSFUXZNJSA-M Marvin 26.1 7 2026-09-22 +134122 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-22 +134122 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-22 +134122 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-22 +134124 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134124 InChI InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +134124 InChIKey DAKYVYUAVGJDRK-FPUZENINSA-M Marvin 26.1 7 2026-09-22 +134176 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-22 +134176 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-22 +134176 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-22 +134178 SMILE C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +134178 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-22 +134178 InChIKey KGUMXGDKXYTTEY-FRCNGJHJSA-M Marvin 26.1 7 2026-09-22 +134185 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +134185 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+/t18-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +134185 InChIKey KGUMXGDKXYTTEY-CJJLNRCZSA-M Marvin 26.1 7 2026-09-22 +134186 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H25O3 -1 Marvin 26.1 7 2026-09-22 +134186 InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H25O3 -1 Marvin 26.1 7 2026-09-22 +134186 InChIKey GGCUJPCCTQNTJF-FRCNGJHJSA-M Marvin 26.1 7 2026-09-22 +134197 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +134197 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +134197 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +134198 SMILE COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134198 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134198 InChIKey ABSDACFLIMOXJY-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +134199 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134199 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134199 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +134208 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C17H23N2O7R2 1 Marvin 26.1 7 2026-09-22 +134210 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-22 +134210 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m1/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-22 +134210 InChIKey KGPAYJZAMGEDIQ-QGZVFWFLSA-O Marvin 26.1 7 2026-09-22 +134211 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134211 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +134211 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +134212 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +134212 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +134212 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +134213 SMILE COc1cc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4-c2cc1OC C22H28NO4 1 Marvin 26.1 7 2026-09-22 +134213 InChI InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1/t16-/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-22 +134213 InChIKey WKHHFWJJIRCXHA-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +134214 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +134214 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-5,7-11H,1-2H2/t3-,4+,5+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +134214 InChIKey DWJZKGYQNOQQEZ-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +134215 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-22 +134215 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-22 +134215 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +134217 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc3OCOc3c4-c2c1O C20H22NO4 1 Marvin 26.1 7 2026-09-22 +134217 InChI InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1/t13-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-22 +134217 InChIKey PQVMQKAGJGBKQC-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +134225 SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2R4 0 Marvin 26.1 7 2026-09-22 +134233 SMILE C\C(\C=C\C1=C(C)[C@@H](O)CC[C@]1(C)CO)=C/C=C/C(/C)=C/C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +134233 InChI InChI=1S/C20H28O4/c1-14(6-5-7-15(2)12-19(23)24)8-9-17-16(3)18(22)10-11-20(17,4)13-21/h5-9,12,18,21-22H,10-11,13H2,1-4H3,(H,23,24)/p-1/b7-5+,9-8+,14-6+,15-12+/t18-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +134233 InChIKey DGCPGJKPROZYMN-RGKDZJHZSA-M Marvin 26.1 7 2026-09-22 +134248 SMILE CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +134248 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +134248 InChIKey PLWDMWAXENHPLY-LILDEJAOSA-M Marvin 26.1 7 2026-09-22 +134249 SMILE [O-]S(=O)(=O)C[*] CH2O3RS -1 Marvin 26.1 7 2026-09-22 +134251 SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2R4 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +134259 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C99H183N3O28P2 -4 Marvin 26.1 7 2026-09-22 +134259 InChI 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2026-09-22 +134345 InChI InChI=1S/C21H30O4/c1-12(2)7-9-15-19(23)16(10-8-13(3)4)21(25)18(20(15)24)17(22)11-14(5)6/h7-8,14,23-25H,9-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-22 +134345 InChIKey NQYBQBZOHCACCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134346 SMILE CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C([*])=O)c1O C17H21O4R 0 Marvin 26.1 7 2026-09-22 +134347 SMILE CC(C)(C=C)[C@]12C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=N[C@]13N(O)c1ccccc21 C22H20N5O4 -1 Marvin 26.1 7 2026-09-22 +134347 InChI InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/p-1/b16-9+/t21-,22-/m1/s1 C22H20N5O4 -1 Marvin 26.1 7 2026-09-22 +134347 InChIKey YEVSOYBNHBOQJZ-GCTRCSCRSA-M Marvin 26.1 7 2026-09-22 +134348 SMILE CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C22H28O4R -1 Marvin 26.1 7 2026-09-22 +134349 SMILE CC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C25H35O4 -1 Marvin 26.1 7 2026-09-22 +134349 InChI InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1 C25H35O4 -1 Marvin 26.1 7 2026-09-22 +134349 InChIKey UNCDMWKTFLUPHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +134350 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@H]1O[*] C14H27N3O18P3R4 -1 Marvin 26.1 7 2026-09-22 +134351 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](O[*])[C@H]2[NH2+][*])[C@@H](O)[C@H](O[*])[C@H]1[NH2+][*] C14H27N3O18P3R4 -1 Marvin 26.1 7 2026-09-22 +134352 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-22 +134352 InChI InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-22 +134352 InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +134353 SMILE CC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C20H28O4 0 Marvin 26.1 7 2026-09-22 +134353 InChI InChI=1S/C20H28O4/c1-11(2)7-9-14-18(22)15(10-8-12(3)4)20(24)16(19(14)23)17(21)13(5)6/h7-8,13,22-24H,9-10H2,1-6H3 C20H28O4 0 Marvin 26.1 7 2026-09-22 +134353 InChIKey KKFIZYKKQLWBKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134354 SMILE CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-22 +134354 InChI InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-22 +134354 InChIKey VXESUOYBWMDWCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +134356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-22 +134356 InChI InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-22 +134356 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +134357 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2c(C)cccc2c1O C42H60O2 0 Marvin 26.1 7 2026-09-22 +134357 InChI InChI=1S/C42H60O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28,43-44H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H60O2 0 Marvin 26.1 7 2026-09-22 +134357 InChIKey OCLDWCUJKRHBTH-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +134358 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-22 +134358 InChI InChI=1S/C19H22O3/c1-13(2)5-4-6-14(3)7-10-16-17(20)11-8-15-9-12-18(21)22-19(15)16/h5,7-9,11-12,20H,4,6,10H2,1-3H3/b14-7+ C19H22O3 0 Marvin 26.1 7 2026-09-22 +134358 InChIKey QPMKRRUDQIKGNH-VGOFMYFVSA-N Marvin 26.1 7 2026-09-22 +134359 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)c(O)cc2C=CC(=O)Oc12 C19H22O4 0 Marvin 26.1 7 2026-09-22 +134359 InChI InChI=1S/C19H22O4/c1-12(2)5-4-6-13(3)7-9-15-18(22)16(20)11-14-8-10-17(21)23-19(14)15/h5,7-8,10-11,20,22H,4,6,9H2,1-3H3/b13-7+ C19H22O4 0 Marvin 26.1 7 2026-09-22 +134359 InChIKey UFGRMMQWQBIHJB-NTUHNPAUSA-N Marvin 26.1 7 2026-09-22 +134371 SMILE CC(C)=CCc1c(O)cc(O)c(C([*])=O)c1O C12H13O4R 0 Marvin 26.1 7 2026-09-22 +134386 SMILE Oc1cc(O)c(C([*])=O)c(O)c1 C7H5O4R 0 Marvin 26.1 7 2026-09-22 +134389 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-22 +134389 InChI InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16?,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-22 +134389 InChIKey CWVRQJBCBCTFLT-CIVPZROJSA-N Marvin 26.1 7 2026-09-22 +134390 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-22 +134390 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21?,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-22 +134390 InChIKey JMDPLHPAGLYHCI-PQVUBFRASA-M Marvin 26.1 7 2026-09-22 +134391 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +134391 InChI 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InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(55)46(60)76-30-29-49-37(56)27-28-50-44(59)41(58)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-40(71-73(61,62)63)39(57)45(70-36)54-34-53-38-42(48)51-33-52-43(38)54/h33-36,39-41,45,55,57-58H,4-32H2,1-3H3,(H,49,56)(H,50,59)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35?,36-,39-,40-,41+,45-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +134414 InChIKey LVZUJAQAVMAPMT-RVNPWDOLSA-I Marvin 26.1 7 2026-09-22 +134467 SMILE [NH3+][C@@H](C=C)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +134467 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 +134467 InChIKey RQVLGLPAZTUBKX-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +134601 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC=O C31H60NO9P 0 Marvin 26.1 7 2026-09-22 +134601 InChI InChI=1S/C31H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h25,29H,5-24,26-28H2,1-4H3/t29-/m1/s1 C31H60NO9P 0 Marvin 26.1 7 2026-09-22 +134601 InChIKey ZFFOCRIWYYAJIJ-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +134607 SMILE CC(CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H82O2 0 Marvin 26.1 7 2026-09-22 +134607 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-22 +134607 InChIKey SJOKRFJLUXNKIK-ISIUCFNPSA-N Marvin 26.1 7 2026-09-22 +134610 SMILE N[C@@H](C[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +134610 InChI InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +134610 InChIKey XYQHCOGLGSNTNV-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +134616 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)ccc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O8S -3 Marvin 26.1 7 2026-09-22 +134616 InChI InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H18N3O8S -3 Marvin 26.1 7 2026-09-22 +134616 InChIKey PBSYQNUIZQXWAE-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +134621 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H77NO10R 0 Marvin 26.1 7 2026-09-22 +134624 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\C=C\C=C/CCCCC C43H77NO12R 0 Marvin 26.1 7 2026-09-22 +134626 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\C=C\[C@H](O)CCCCC C43H77NO12R 0 Marvin 26.1 7 2026-09-22 +134628 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-22 +134628 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-22 +134628 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-22 +134629 SMILE CC[C@H](C)\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-22 +134629 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-22 +134629 InChIKey SEWWFHKIKWFJNV-YIWIKUPCSA-N Marvin 26.1 7 2026-09-22 +134630 SMILE CC[C@H](C)C#N C5H9N 0 Marvin 26.1 7 2026-09-22 +134630 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 C5H9N 0 Marvin 26.1 7 2026-09-22 +134630 InChIKey RCEJCSULJQNRQQ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +134632 SMILE CSCCCC[C@H]([NH3+])C([O-])=O C7H15NO2S 0 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26.1 7 2026-09-22 +134667 InChIKey PBLLFERESQOVTJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +134668 SMILE CSCCCCCC[C@H](NO)C([O-])=O C9H18NO3S -1 Marvin 26.1 7 2026-09-22 +134668 InChI InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO3S -1 Marvin 26.1 7 2026-09-22 +134668 InChIKey CGCGAIDHWUSRHO-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +134669 SMILE CSCCCCCC[C@H](N(O)O)C([O-])=O C9H18NO4S -1 Marvin 26.1 7 2026-09-22 +134669 InChI InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO4S -1 Marvin 26.1 7 2026-09-22 +134669 InChIKey BMIHHOYYQXWVEG-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +134670 SMILE CSCCCCCCC[C@H](NO)C([O-])=O C10H20NO3S -1 Marvin 26.1 7 2026-09-22 +134670 InChI InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C10H20NO3S -1 Marvin 26.1 7 2026-09-22 +134670 InChIKey DPWLWTOLQTUIJL-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C41H66N7O18P3S/c1-4-5-14-17-28-29(63-28)18-15-12-10-8-6-7-9-11-13-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h6,8-9,11-12,15,26-30,34-36,40,51-52H,4-5,7,10,13-14,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b8-6-,11-9-,15-12-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136117 InChIKey CLMDPNDRJQGMHA-CFXBMLJWSA-I Marvin 26.1 7 2026-09-22 +136179 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +136179 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-22 +136179 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-22 +136180 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +136180 InChI 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InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-28-29(63-28)18-16-19-32(50)70-23-22-43-31(49)20-21-44-39(53)36(52)41(2,3)25-62-69(59,60)66-68(57,58)61-24-30-35(65-67(54,55)56)34(51)40(64-30)48-27-47-33-37(42)45-26-46-38(33)48/h8-9,11-12,14-15,26-30,34-36,40,51-52H,4-7,10,13,16-25H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136351 InChIKey FDUSGMKUHAQABN-SDASWALNSA-I Marvin 26.1 7 2026-09-22 +136369 SMILE CCCCCCCCCCCCCC(CCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C34H63O4 -1 Marvin 26.1 7 2026-09-22 +136369 InChI InChI=1S/C34H64O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-31-34(37)38-32(29-27-30-33(35)36)28-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,32H,3-12,14,16-31H2,1-2H3,(H,35,36)/p-1/b15-13- C34H63O4 -1 Marvin 26.1 7 2026-09-22 +136369 InChIKey HADGPAWFBKHJNM-SQFISAMPSA-M Marvin 26.1 7 2026-09-22 +136370 SMILE CCCCCCCCCCCCCC(O)CCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +136370 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +136370 InChIKey YTITYUDOZJUZBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +136373 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O C36H69O4 -1 Marvin 26.1 7 2026-09-22 +136373 InChI InChI=1S/C36H70O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)/p-1 C36H69O4 -1 Marvin 26.1 7 2026-09-22 +136373 InChIKey NQJLCZWOOVLQNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +136389 SMILE CCCCCCCCCCCCCC(CCCC([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C36H67O4 -1 Marvin 26.1 7 2026-09-22 +136389 InChI InChI=1S/C36H68O4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33-36(39)40-34(31-29-32-35(37)38)30-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,34H,3-15,18-33H2,1-2H3,(H,37,38)/p-1/b17-16- C36H67O4 -1 Marvin 26.1 7 2026-09-22 +136389 InChIKey FQZBGGYKEFIGPO-MSUUIHNZSA-M Marvin 26.1 7 2026-09-22 +136398 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14R -1 Marvin 26.1 7 2026-09-22 +136407 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136407 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(49)19-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-16,18,27-30,34-36,40,49,52-53H,4-7,10,13,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-,18-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136407 InChIKey VDAITPNJZVEIAO-KUFUXVTLSA-I Marvin 26.1 7 2026-09-22 +136408 SMILE CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136408 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-12-15-18-29(49)19-16-13-10-8-9-11-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-13,15-16,19,27-30,34-36,40,49,52-53H,4-8,14,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b11-9-,13-10-,15-12-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136408 InChIKey YCBRDAYQJTVLNF-ZHCDMPKSSA-I Marvin 26.1 7 2026-09-22 +136409 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136409 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-15-18-29(49)19-16-13-11-9-7-6-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h6-7,10-13,16,19,27-30,34-36,40,49,52-53H,4-5,8-9,14-15,17-18,20-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b7-6-,12-10-,13-11-,19-16+/t29?,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136409 InChIKey KEQIHYBJSHYRHT-YJSRCDSJSA-I Marvin 26.1 7 2026-09-22 +136410 SMILE CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +136410 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +136410 InChIKey OSXOPUBJJDUAOJ-SDRHCZSHSA-M Marvin 26.1 7 2026-09-22 +136411 SMILE CC[C@H]1O[C@H]1C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +136411 InChI InChI=1S/C22H32O3/c1-2-20-21(25-20)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(23)24/h3-4,7-10,13-16,20-21H,2,5-6,11-12,17-19H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-/t20-,21+/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +136411 InChIKey OSXOPUBJJDUAOJ-MWEXLPNRSA-M Marvin 26.1 7 2026-09-22 +136412 SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H7O6PR2 -2 Marvin 26.1 7 2026-09-22 +136413 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C15H20N5O12P2R2 -1 Marvin 26.1 7 2026-09-22 +136414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](O)[C@H]1O C20H27N5O18P3R3 -2 Marvin 26.1 7 2026-09-22 +136415 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C10H14O12P2R3 -3 Marvin 26.1 7 2026-09-22 +136416 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C5H8O3R2 0 Marvin 26.1 7 2026-09-22 +136418 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +136419 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O15P3R2 -3 Marvin 26.1 7 2026-09-22 +136420 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2R2 -3 Marvin 26.1 7 2026-09-22 +136422 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-22 +136422 InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-22 +136422 InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-22 +136436 SMILE Oc1[nH]c2ccccc2c1CC([O-])=O C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +136436 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +136436 InChIKey CBECDMSAFNHLHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +136439 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136439 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136439 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-22 +136441 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136441 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136441 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-22 +136443 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136443 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +136443 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-22 +136444 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-22 +136444 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17+/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-22 +136444 InChIKey RAKAOQJZHXOSHL-FZRQNGHYSA-K Marvin 26.1 7 2026-09-22 +136445 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +136445 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +136445 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136447 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-22 +136447 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-22 +136447 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-22 +136461 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCC\C=C/CCC C36H69NO3 0 Marvin 26.1 7 2026-09-22 +136461 InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,29,31,34-35,38-39H,3-7,9,11-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-22 +136461 InChIKey LBBFOWQGVUEADU-PLAFRHTASA-N Marvin 26.1 7 2026-09-22 +136486 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-22 +136486 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +136486 InChIKey DBPZYKHQDWKORQ-SINUOACOSA-N Marvin 26.1 7 2026-09-22 +136492 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-22 +136492 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-22 +136492 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136494 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-22 +136494 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-22 +136494 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136507 SMILE CC1=C(C=C)C([O-])=N\C1=C/C1=[NH+]/C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +136507 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13-,26-14- C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +136507 InChIKey FGIWERLBODFBEY-WFBNZKAHSA-L Marvin 26.1 7 2026-09-22 +136508 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C34H31N4O7 -3 Marvin 26.1 7 2026-09-22 +136508 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,35,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-3/b25-13-,27-14- C34H31N4O7 -3 Marvin 26.1 7 2026-09-22 +136508 InChIKey LMLDNIVBTHTSFX-POPOVHIPSA-K Marvin 26.1 7 2026-09-22 +136509 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +136509 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +136509 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-22 +136510 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +136510 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +136510 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-22 +136511 SMILE O.O.[Mn] H4MnO2 0 Marvin 26.1 7 2026-09-22 +136511 InChI InChI=1S/Mn.2H2O/h;2*1H2 H4MnO2 0 Marvin 26.1 7 2026-09-22 +136511 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136512 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C=O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H27MgN4O5R2 -1 Marvin 26.1 7 2026-09-22 +136513 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C(O)O)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O6R2 -1 Marvin 26.1 7 2026-09-22 +136514 SMILE [NH3+]Cc1c[nH]c2ccccc12 C9H11N2 1 Marvin 26.1 7 2026-09-22 +136514 InChI InChI=1S/C9H10N2/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5,10H2/p+1 C9H11N2 1 Marvin 26.1 7 2026-09-22 +136514 InChIKey JXYGLMATGAAIBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +136515 SMILE C[NH2+]Cc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-22 +136515 InChI InChI=1S/C10H12N2/c1-11-6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,11-12H,6H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +136515 InChIKey BIFJNBXQXNWYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +136516 SMILE C[NH+](C)CC1=CNc2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-22 +136516 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-22 +136516 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +136517 SMILE CC1=C(C=C)C(\C=C2/N\C(=C/C3=[NH+]/C(=C\c4[nH]cc(C=C)c4C)/C(C)=C3CCC([O-])=O)C(CCC([O-])=O)=C2C)=[NH+]C1C=C C35H38N4O4 0 Marvin 26.1 7 2026-09-22 +136517 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,36,39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b29-15-,30-16-,33-17- C35H38N4O4 0 Marvin 26.1 7 2026-09-22 +136517 InChIKey XCXDCXFCDADSKR-VTRMHZAASA-N Marvin 26.1 7 2026-09-22 +136518 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-22 +136518 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-22 +136518 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-22 +136520 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-22 +136520 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-22 +136520 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-22 +136521 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-22 +136521 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-22 +136521 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-22 +136522 SMILE CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +136522 InChI InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/p-1/b14-11-,15-12- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +136522 InChIKey GIJZWHLTBMCTJV-GFCQZRJLSA-M Marvin 26.1 7 2026-09-22 +136523 SMILE CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136523 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136523 InChIKey RXLAEFPIBOZBTL-UNXCDKAXSA-M Marvin 26.1 7 2026-09-22 +136524 SMILE CCCCC\C=C/C(O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136524 InChI InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b8-6-,9-7-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136524 InChIKey SAKQICHVWOJSNI-BWWNDVLWSA-M Marvin 26.1 7 2026-09-22 +136527 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-22 +136527 InChI 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InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136635 InChIKey LUVBXKQCOJYEJY-OWYKRJLGSA-M Marvin 26.1 7 2026-09-22 +136636 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C2=O C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136636 InChI InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136636 InChIKey JLYJQBHANCHTOW-OWYKRJLGSA-M Marvin 26.1 7 2026-09-22 +136639 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +136641 InChIKey MUOHJTRCBBDUOW-QXYWQCSFSA-M Marvin 26.1 7 2026-09-22 +136642 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O8 -1 Marvin 26.1 7 2026-09-22 +136642 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +136642 InChIKey MTKNDAQYHASLID-FNUZHIFDSA-M Marvin 26.1 7 2026-09-22 +136649 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136649 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136649 InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-M Marvin 26.1 7 2026-09-22 +136650 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136650 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136650 InChIKey FQYGGFDZJFIDPU-JRSYHJKYSA-M Marvin 26.1 7 2026-09-22 +136653 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +136653 InChI InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +136653 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-22 +136654 SMILE CCCCC\C=C/[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136654 InChI InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b8-6-,9-7-,16-13-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +136654 InChIKey SAKQICHVWOJSNI-ABTNKUQXSA-M Marvin 26.1 7 2026-09-22 +136655 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +136655 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +136655 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-22 +136661 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +136661 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h11-12,15-17,19,21-22,24H,1-10,13-14H2,(H,25,26)/p-1/b12-11+/t15-,16+,17+,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +136661 InChIKey LDUBDFDZFOQXGF-HTGUDJHRSA-M Marvin 26.1 7 2026-09-22 +136663 SMILE OCCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +136663 InChI InChI=1S/C20H32O5/c21-15-7-3-4-8-17(22)13-11-16-12-14-19(23)18(16)9-5-1-2-6-10-20(24)25/h11-14,16-18,21-22H,1-10,15H2,(H,24,25)/p-1/b13-11+/t16-,17-,18+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +136663 InChIKey UVENTFXDEXEMMD-OLMSDWHISA-M Marvin 26.1 7 2026-09-22 +136668 SMILE OC[C@@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136668 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136668 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +136669 SMILE OC[C@H](O)C(=O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136669 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136669 InChIKey CODPBKJMVNZFKR-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +136670 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136670 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +136670 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +136673 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-22 +136673 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17+,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-22 +136673 InChIKey NIKZPECGCSUSBV-RWUBDERLSA-M Marvin 26.1 7 2026-09-22 +136698 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +136698 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +136698 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-22 +136700 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-22 +136700 InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-22 +136700 InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-22 +136701 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +136701 InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +136701 InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-22 +136703 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136703 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136703 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-22 +136704 SMILE CCC([O-])=N[C@@H](CCSC)C([O-])=O C8H13NO3S -2 Marvin 26.1 7 2026-09-22 +136704 InChI InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/p-2/t6-/m0/s1 C8H13NO3S -2 Marvin 26.1 7 2026-09-22 +136704 InChIKey RBAAEQRITQHPJM-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +136707 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H42N3O17R2 1 Marvin 26.1 7 2026-09-22 +136708 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H41N3O20PR2 -1 Marvin 26.1 7 2026-09-22 +136709 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17R2 1 Marvin 26.1 7 2026-09-22 +136710 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20PR2 -1 Marvin 26.1 7 2026-09-22 +136712 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +136712 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +136712 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +136714 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7R -2 Marvin 26.1 7 2026-09-22 +136716 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +136717 SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10PR -3 Marvin 26.1 7 2026-09-22 +136731 SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O7PR2 -1 Marvin 26.1 7 2026-09-22 +136742 SMILE OC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-22 +136742 InChI InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-22 +136742 InChIKey DMTGFWVSBPXWQU-MJPWOAHQSA-M Marvin 26.1 7 2026-09-22 +136743 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-22 +136743 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-22 +136743 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-22 +136749 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-22 +136749 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-22 +136749 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-22 +136751 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-22 +136751 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-22 +136751 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-22 +136753 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-22 +136753 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-22 +136753 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-22 +136756 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-22 +136756 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-22 +136756 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-22 +136757 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +136758 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +136759 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136759 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +136759 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-22 +136760 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +136761 SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6R -1 Marvin 26.1 7 2026-09-22 +136763 SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5R 0 Marvin 26.1 7 2026-09-22 +136765 SMILE [NH3+][C@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +136765 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +136765 InChIKey ZGUNAGUHMKGQNY-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +136766 SMILE CC([O-])=N[C@H](C([O-])=O)c1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +136766 InChI InChI=1S/C10H11NO3/c1-7(12)11-9(10(13)14)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,11,12)(H,13,14)/p-2/t9-/m0/s1 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +136766 InChIKey VKDFZMMOLPIWQQ-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +136769 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +136798 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=S)NC1=O C9H10N2O7PR2S -1 Marvin 26.1 7 2026-09-22 +136799 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C10H12N2O7PR2S -1 Marvin 26.1 7 2026-09-22 +136805 SMILE COc1cccc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +136805 InChI InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +136805 InChIKey WMPDAIZRQDCGFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136810 SMILE OCC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +136810 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1- C12H17O4 -1 Marvin 26.1 7 2026-09-22 +136810 InChIKey RZGFUGXQKMEMOO-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +136811 SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-22 +136811 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- C12H16O7S -2 Marvin 26.1 7 2026-09-22 +136811 InChIKey MLUJBNROAVANKK-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +136812 SMILE CC(O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +136812 InChI InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- C12H17O4 -1 Marvin 26.1 7 2026-09-22 +136812 InChIKey KLPBEXRQJBKPDM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +136813 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-22 +136813 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-22 +136813 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +136822 SMILE OC[C@H]1O[C@@H]2OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OC[C@H]5O[C@H](O[C@@H]([C@@H]1O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O C24H40O20 0 Marvin 26.1 7 2026-09-22 +136822 InChI InChI=1S/C24H40O20/c25-1-5-11(29)19-17(35)21(39-5)37-3-7-9(27)14(32)16(34)24(42-7)44-20-12(30)6(2-26)40-22(18(20)36)38-4-8-10(28)13(31)15(33)23(41-8)43-19/h5-36H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19+,20+,21+,22+,23-,24-/m1/s1 C24H40O20 0 Marvin 26.1 7 2026-09-22 +136822 InChIKey NIFXVRWMHZPIFE-KCLHJWPFSA-N Marvin 26.1 7 2026-09-22 +136823 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +136823 InChI InChI=1S/C24H42O21/c25-1-5-9(27)14(32)17(35)22(42-5)39-4-8-11(29)15(33)18(36)24(44-8)45-20-12(30)6(2-26)43-23(19(20)37)40-3-7-10(28)13(31)16(34)21(38)41-7/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20+,21?,22+,23+,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +136823 InChIKey WUWPXNNUBKKWHD-ZPWXTSRPSA-N Marvin 26.1 7 2026-09-22 +136829 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +136829 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +136829 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +136830 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +136830 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +136830 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-22 +136831 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N\O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-22 +136831 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13+/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-22 +136831 InChIKey PQEHILHGDWJAOT-YODGCNRUSA-M Marvin 26.1 7 2026-09-22 +136832 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-22 +136832 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-22 +136832 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-22 +136833 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-22 +136833 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-22 +136833 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +136834 SMILE C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C([O-])=O C9H15N3O3S 0 Marvin 26.1 7 2026-09-22 +136834 InChI InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O3S 0 Marvin 26.1 7 2026-09-22 +136834 InChIKey ZLPHHLCGSBYNCO-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +136840 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-22 +136840 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51?/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-22 +136840 InChIKey CQIKWXUXPNUNDV-QJHQLPLASA-N Marvin 26.1 7 2026-09-22 +136841 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 +136841 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 +136841 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +136842 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-22 +136842 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-22 +136842 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-22 +136853 SMILE [*]C(=O)CC([*])OC([*])=O C4H3O3R3 0 Marvin 26.1 7 2026-09-22 +136856 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-22 +136856 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-22 +136856 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +136857 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11R 0 Marvin 26.1 7 2026-09-22 +136875 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O[*] C10H16NO8R3 0 Marvin 26.1 7 2026-09-22 +136876 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O9 0 Marvin 26.1 7 2026-09-22 +136876 InChI InChI=1S/C13H16O9/c14-4-8-9(17)10(18)11(19)13(21-8)22-12(20)5-1-2-6(15)7(16)3-5/h1-3,8-11,13-19H,4H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O9 0 Marvin 26.1 7 2026-09-22 +136876 InChIKey MOBYACALHPXMHU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +136877 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O9PR2 -1 Marvin 26.1 7 2026-09-22 +136878 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCC[*] C22H39N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +136879 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O11PR2 -2 Marvin 26.1 7 2026-09-22 +136882 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136882 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136882 InChIKey UZKIAJMSMKLBQE-PHEYUCJMSA-M Marvin 26.1 7 2026-09-22 +136883 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136883 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136883 InChIKey CZGFLAQOJPXVRV-SQFONMOTSA-M Marvin 26.1 7 2026-09-22 +136884 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136884 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21-,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136884 InChIKey FQYGGFDZJFIDPU-PHEYUCJMSA-M Marvin 26.1 7 2026-09-22 +136885 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136885 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136885 InChIKey UZKIAJMSMKLBQE-FFLBMIEMSA-M Marvin 26.1 7 2026-09-22 +136886 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136886 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136886 InChIKey FQYGGFDZJFIDPU-FFLBMIEMSA-M Marvin 26.1 7 2026-09-22 +136887 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 +136887 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 +136887 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-22 +136888 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=N[C@H](CC1=N2)[C@@H](CC([O-])=O)[C@@H]5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 +136888 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20-,21-,22-,23+,24+,28+,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 +136888 InChIKey IEHAGFYMCUVQAF-MYQROCLPSA-G Marvin 26.1 7 2026-09-22 +136890 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-22 +136890 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-22 +136890 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +136891 SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1cc([*])c([*])c([*])c1[*] C15HO2R9 0 Marvin 26.1 7 2026-09-22 +136896 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +136897 SMILE CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +136899 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-22 +136899 InChI InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-22 +136899 InChIKey ZTJBLIAPAIPNJE-BWGRGVIUSA-M Marvin 26.1 7 2026-09-22 +136900 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O11 -1 Marvin 26.1 7 2026-09-22 +136900 InChI InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O11 -1 Marvin 26.1 7 2026-09-22 +136900 InChIKey AIUGVBWFKAVAIZ-SXYQVCRBSA-M Marvin 26.1 7 2026-09-22 +136901 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H47O10 -1 Marvin 26.1 7 2026-09-22 +136901 InChI InChI=1S/C30H48O10/c1-14(4-9-22(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)18-7-8-19-17-6-5-15-12-16(31)10-11-29(15,2)20(17)13-21(32)30(18,19)3/h14-21,23-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O10 -1 Marvin 26.1 7 2026-09-22 +136901 InChIKey MZVCLCMWDVOQAH-GYSLYLNXSA-M Marvin 26.1 7 2026-09-22 +136902 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H47O9 -1 Marvin 26.1 7 2026-09-22 +136902 InChI InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H47O9 -1 Marvin 26.1 7 2026-09-22 +136902 InChIKey YRGNGOBHHWKRFH-VYACWCJYSA-M Marvin 26.1 7 2026-09-22 +136903 SMILE 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InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H47O11 -1 Marvin 26.1 7 2026-09-22 +136904 InChIKey XPBXRQXFXJGCIA-RAJUUOCTSA-M Marvin 26.1 7 2026-09-22 +136905 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O10 -2 Marvin 26.1 7 2026-09-22 +136905 InChI InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H46O10 -2 Marvin 26.1 7 2026-09-22 +136905 InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-L Marvin 26.1 7 2026-09-22 +136906 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O11 -2 Marvin 26.1 7 2026-09-22 +136906 InChI InChI=1S/C30H48O11/c1-13(4-7-19(32)33)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)25(21(20)34)40-28-24(37)22(35)23(36)26(41-28)27(38)39/h13-18,20-26,28,31,34-37H,4-12H2,1-3H3,(H,32,33)(H,38,39)/p-2/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23+,24-,25-,26+,28-,29-,30-/m1/s1 C30H46O11 -2 Marvin 26.1 7 2026-09-22 +136906 InChIKey XVNRNIWARCALGY-UAUNMXJXSA-L Marvin 26.1 7 2026-09-22 +136907 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[C@H](O)C[*] C22H39N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +136908 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[C@@H](O)[C@H](O)[*] C22H39N3O11PR3S 0 Marvin 26.1 7 2026-09-22 +136910 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC=O 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C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C31H44O14 -2 Marvin 26.1 7 2026-09-22 +136916 InChI InChI=1S/C31H46O14/c1-30-9-7-13(32)11-12(30)3-4-14-15-5-6-17(31(15,2)10-8-16(14)30)42-29-25(21(36)20(35)24(44-29)27(40)41)45-28-22(37)18(33)19(34)23(43-28)26(38)39/h12,14-25,28-29,33-37H,3-11H2,1-2H3,(H,38,39)(H,40,41)/p-2/t12-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+,28-,29+,30-,31-/m0/s1 C31H44O14 -2 Marvin 26.1 7 2026-09-22 +136916 InChIKey HCBFNYJWBTZVOD-ZLLOFXDPSA-L Marvin 26.1 7 2026-09-22 +136931 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)cc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136931 InChI InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136931 InChIKey JHQREQGUZKWDML-OBRRSLBQSA-M Marvin 26.1 7 2026-09-22 +136933 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)cc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136933 InChI InChI=1S/C24H32O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-15(25)16(9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,17-21,23,25-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,17-,18-,19-,20+,21-,23+,24-/m0/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +136933 InChIKey JWRIQYSRJXLEHG-OBRRSLBQSA-M Marvin 26.1 7 2026-09-22 +136936 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H20O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-7,12-16,18-21H,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C16H20O8 0 Marvin 26.1 7 2026-09-22 +136949 InChIKey PJFKUPRDDXTASO-FAOXUISGSA-N Marvin 26.1 7 2026-09-22 +136965 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H46O9 -2 Marvin 26.1 7 2026-09-22 +136965 InChI InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 C30H46O9 -2 Marvin 26.1 7 2026-09-22 +136965 InChIKey GIQXKAXWRLHLDD-VYACWCJYSA-L Marvin 26.1 7 2026-09-22 +136966 SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3R -1 Marvin 26.1 7 2026-09-22 +136967 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)cc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136967 InChI InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136967 InChIKey OSGKEDCKMGOZOQ-FKYASPJISA-M Marvin 26.1 7 2026-09-22 +136969 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136969 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(32-23-20(29)18(27)19(28)21(33-23)22(30)31)17(26)13(10)3-2-12(11)14(24)5-7-16(24)25/h4,6,11-12,14,18-21,23,26-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136969 InChIKey QAOFTFHHOWYCDI-WOKPNQEWSA-M Marvin 26.1 7 2026-09-22 +136970 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)c(O)ccc34)[C@@H]1CCC2=O C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136970 InChI InChI=1S/C24H30O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,17-19,21,23,25,27-29H,2-3,5,7-9H2,1H3,(H,30,31)/p-1/t11-,12-,14+,17+,18+,19-,21+,23-,24+/m1/s1 C24H29O9 -1 Marvin 26.1 7 2026-09-22 +136970 InChIKey XSEHSKUBWMKIFT-ATASCAFHSA-M Marvin 26.1 7 2026-09-22 +136971 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-22 +136971 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-22 +136971 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-22 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COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H33O9 -1 Marvin 26.1 7 2026-09-22 +136974 InChI InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-22 +136974 InChIKey LLCPFVIBUZJITJ-GVEMAFOVSA-M Marvin 26.1 7 2026-09-22 +136975 SMILE COc1c(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc12 C19H26O3 0 Marvin 26.1 7 2026-09-22 +136975 InChI InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +136975 InChIKey BCWZIZLVBYHFES-PYEWSWHRSA-N Marvin 26.1 7 2026-09-22 +136976 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc12 C25H33O9 -1 Marvin 26.1 7 2026-09-22 +136976 InChI InChI=1S/C25H34O9/c1-25-10-9-12-11-5-7-16(33-24-20(29)18(27)19(28)22(34-24)23(30)31)21(32-2)14(11)4-3-13(12)15(25)6-8-17(25)26/h5,7,12-13,15,17-20,22,24,26-29H,3-4,6,8-10H2,1-2H3,(H,30,31)/p-1/t12-,13-,15+,17+,18+,19+,20-,22+,24-,25+/m1/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-22 +136976 InChIKey KBFMKDGMUPKRND-UTXOSXIHSA-M Marvin 26.1 7 2026-09-22 +136977 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4R3 -3 Marvin 26.1 7 2026-09-22 +136978 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4R3 -3 Marvin 26.1 7 2026-09-22 +136979 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n2c1C C14H15N5O7PR2 -1 Marvin 26.1 7 2026-09-22 +136980 SMILE COc1cc2CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]3c2cc1O C19H24O3 0 Marvin 26.1 7 2026-09-22 +136980 InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +136980 InChIKey YBCPNMOFBUWYTP-QPWUGHHJSA-N Marvin 26.1 7 2026-09-22 +136982 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H29O5S -1 Marvin 26.1 7 2026-09-22 +136982 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12,14-17H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-22 +136982 InChIKey KYVPWJSGFKNNLD-ABEVXSGRSA-M Marvin 26.1 7 2026-09-22 +136983 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H31O5S -1 Marvin 26.1 7 2026-09-22 +136983 InChI InChI=1S/C19H32O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h12-17,20H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H31O5S -1 Marvin 26.1 7 2026-09-22 +136983 InChIKey KWYNDVHEQWYGIL-YSZCXEEOSA-M Marvin 26.1 7 2026-09-22 +136988 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +136988 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-21(26-20)16-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12- C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +136988 InChIKey RTDIKSCKKJORSI-QNEBEIHSSA-M Marvin 26.1 7 2026-09-22 +136989 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +136989 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-12-15-20-21(26-20)16-13-10-11-14-17-22(25)23-18-19-24/h6-7,9-10,12-13,20-21,24H,2-5,8,11,14-19H2,1H3,(H,23,25)/p-1/b7-6-,12-9-,13-10- C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +136989 InChIKey BXHPMUQFGGSDAK-TYAUOURKSA-M Marvin 26.1 7 2026-09-22 +136990 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136990 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-9-12-15-20-21(26-20)16-13-10-7-6-8-11-14-17-22(25)23-18-19-24/h6,8-10,12-13,20-21,24H,2-5,7,11,14-19H2,1H3,(H,23,25)/b8-6-,12-9-,13-10- C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136990 InChIKey TYRRSRADDAROSO-KROJNAHFSA-N Marvin 26.1 7 2026-09-22 +136991 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136991 InChI InChI=1S/C22H37NO3/c1-2-3-12-15-20-21(26-20)16-13-10-8-6-4-5-7-9-11-14-17-22(25)23-18-19-24/h4,6-7,9-10,13,20-21,24H,2-3,5,8,11-12,14-19H2,1H3,(H,23,25)/b6-4-,9-7-,13-10- C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136991 InChIKey WYVHLKMCZZDTOU-ILYOTBPNSA-N Marvin 26.1 7 2026-09-22 +136992 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136992 InChI InChI=1S/C22H37NO3/c24-20-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-22(26)23-19-21-25/h1,3-4,6-7,9-10,12,24-25H,2,5,8,11,13-21H2,(H,23,26)/b3-1-,6-4-,9-7-,12-10- C22H37NO3 0 Marvin 26.1 7 2026-09-22 +136992 InChIKey QRMZDMUHHZLRMH-DTLRTWKJSA-N Marvin 26.1 7 2026-09-22 +136993 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-22 +136993 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16-/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-22 +136993 InChIKey SIAZVTIHOHTZDD-PWJLMRLQSA-I Marvin 26.1 7 2026-09-22 +137000 SMILE [O-]C(=O)CNC(=O)C([*])[NH2+][*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +137001 SMILE NC(=O)C([*])[NH2+][*] C2H5N2OR2 1 Marvin 26.1 7 2026-09-22 +137009 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC C39H76NO7P -2 Marvin 26.1 7 2026-09-22 +137009 InChI InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-45-36-38(41)37-47-48(43,44)46-35-33-40-39(42)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38,41H,3-30,32-33,35-37H2,1-2H3,(H,40,42)(H,43,44)/p-2/b34-31-/t38-/m1/s1 C39H76NO7P -2 Marvin 26.1 7 2026-09-22 +137009 InChIKey NRZUNBGUEHDCKK-WBXWDXDJSA-L Marvin 26.1 7 2026-09-22 +137010 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H78NO7P -2 Marvin 26.1 7 2026-09-22 +137010 InChI InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-47-38-40(43)39-49-50(45,46)48-37-35-42-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,36,40,43H,3-17,19,21-32,34-35,37-39H2,1-2H3,(H,42,44)(H,45,46)/p-2/b20-18-,36-33-/t40-/m1/s1 C41H78NO7P -2 Marvin 26.1 7 2026-09-22 +137010 InChIKey UIBLEFROXMSMHK-QZEVRULJSA-L Marvin 26.1 7 2026-09-22 +137015 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +137015 InChI InChI=1S/C6H7O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9,12H/q-1/t1-,2-,3+ C6H7O6 -1 Marvin 26.1 7 2026-09-22 +137015 InChIKey KWAOGGHHPYHYNN-FFEAPLRNSA-N Marvin 26.1 7 2026-09-22 +137016 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H76NO7P -2 Marvin 26.1 7 2026-09-22 +137016 InChI InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)44-37-39-50-52(47,48)51-41-42(45)40-49-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42,45H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41H2,1-2H3,(H,44,46)(H,47,48)/p-2/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 C43H76NO7P -2 Marvin 26.1 7 2026-09-22 +137016 InChIKey CMDASQIIPCUQNP-FXMFQVEGSA-L Marvin 26.1 7 2026-09-22 +137017 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])([O-])=O C21H41O6P -2 Marvin 26.1 7 2026-09-22 +137017 InChI InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h17-18,21-22H,2-16,19-20H2,1H3,(H2,23,24,25)/p-2/b18-17-/t21-/m1/s1 C21H41O6P -2 Marvin 26.1 7 2026-09-22 +137017 InChIKey OZJLEDRUBLSXFE-RPBSFSNWSA-L Marvin 26.1 7 2026-09-22 +137031 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-22 +137031 InChI InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h12,14-17,20,22H,2-11H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +137031 InChIKey ZCXLTIZTHGOSFH-GLOHGQAKSA-N Marvin 26.1 7 2026-09-22 +137032 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +137032 InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h11-12,14-17,22H,2-10H2,1H3/t12-,14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +137032 InChIKey AFTUEXSGQQDJKS-GLOHGQAKSA-N Marvin 26.1 7 2026-09-22 +137037 SMILE C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(CO)CC[C@H]21 C19H30O3 0 Marvin 26.1 7 2026-09-22 +137037 InChI InChI=1S/C19H30O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h12,14-17,20,22H,2-11H2,1H3/t12-,14+,15-,16-,17-,18-,19+/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +137037 InChIKey JZIBJMFPRNIDRR-SGDLSELDSA-N Marvin 26.1 7 2026-09-22 +137040 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +137041 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +137041 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +137041 InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-22 +137046 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O5 0 Marvin 26.1 7 2026-09-22 +137046 InChI InChI=1S/C21H30O5/c1-11(22)21(26)18(25)10-15-13-9-17(24)16-8-12(23)4-6-19(16,2)14(13)5-7-20(15,21)3/h8,13-15,17-18,24-26H,4-7,9-10H2,1-3H3/t13-,14+,15+,17-,18-,19-,20+,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +137046 InChIKey SSBCUQUXYYMNRG-NAUTVQSMSA-N Marvin 26.1 7 2026-09-22 +137049 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O4 0 Marvin 26.1 7 2026-09-22 +137049 InChI InChI=1S/C21H32O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-22 +137049 InChIKey JUTWIBFBXPFWGP-XXHSLLPRSA-N Marvin 26.1 7 2026-09-22 +13705 SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +13705 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +137063 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +137063 InChIKey JUEGMZBKIWIYAP-JGSBZTSISA-N Marvin 26.1 7 2026-09-22 +137076 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +137076 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +137076 InChIKey LUWKGSHFDJJDAJ-SLMGBJJTSA-N Marvin 26.1 7 2026-09-22 +137077 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)[C@@H](O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +137077 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +137077 InChIKey ZOIPFFUVGMVQGE-LXKHFVGGSA-N Marvin 26.1 7 2026-09-22 +137108 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +137108 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +137108 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-22 +137110 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC=C34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-22 +137110 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +137110 InChIKey NIELHBRGWMDPDV-PONDEJGUSA-N Marvin 26.1 7 2026-09-22 +137116 SMILE CSCC[C@H](NC([O-])=[NH2+])C([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +137116 InChI InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +137116 InChIKey DEWDMTSMCKXBNP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +137117 SMILE CSCC[C@@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +137117 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m0/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +137117 InChIKey SBKRXUMXMKBCLD-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +137125 SMILE CCCCCCCCCCCCCC(O)=N C14H29NO 0 Marvin 26.1 7 2026-09-22 +137125 InChI InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H2,15,16) C14H29NO 0 Marvin 26.1 7 2026-09-22 +137125 InChIKey QEALYLRSRQDCRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +13714 SMILE CC(=O)OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-22 +13714 InChI InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-22 +13714 InChIKey QBQSGZSHVKFNMZ-DURRTVQMSA-N Marvin 26.1 7 2026-09-22 +137150 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +137150 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +137150 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +137152 SMILE CSCC[C@@H](NC([O-])=[NH2+])C([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +137152 InChI InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m1/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +137152 InChIKey DEWDMTSMCKXBNP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +137165 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +137165 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +137165 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +137166 SMILE CCCC[C@@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +137166 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +137166 InChIKey JEKNPVYFNMZRJG-STHMYGMFSA-M Marvin 26.1 7 2026-09-22 +137167 SMILE CCCC[C@H](O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +137167 InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +137167 InChIKey JEKNPVYFNMZRJG-IFOZKBMWSA-M Marvin 26.1 7 2026-09-22 +137168 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +137168 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +137168 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-22 +137169 SMILE 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InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-22 +137410 InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-M Marvin 26.1 7 2026-09-22 +137411 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC C44H82NO8P 0 Marvin 26.1 7 2026-09-22 +137411 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,42H,6-7,9,11-13,15,17-19,22-41H2,1-5H3/b10-8-,16-14-,21-20-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-22 +137411 InChIKey FHYXYDNOQOCPNC-FNLFQJMVSA-N Marvin 26.1 7 2026-09-22 +137412 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H78O2 0 Marvin 26.1 7 2026-09-22 +137412 InChI InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,28,37-38,40-44H,7,10,13,16-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H78O2 0 Marvin 26.1 7 2026-09-22 +137412 InChIKey ARRNWLFGLUXSFU-AWELCHRJSA-N Marvin 26.1 7 2026-09-22 +137419 SMILE [*][NH2+][*] H2NR2 1 Marvin 26.1 7 2026-09-22 +137442 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +137442 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +137442 InChIKey ALWYOLKNLLFCAY-GYROAIJESA-M Marvin 26.1 7 2026-09-22 +137457 SMILE OCCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137457 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137457 InChIKey ITTPZDMHCNGAGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +137458 SMILE OCCCCCCCC[C@H]1O[C@H]1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137458 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1/t16-,17+/m1/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137458 InChIKey ITTPZDMHCNGAGQ-SJORKVTESA-M Marvin 26.1 7 2026-09-22 +137459 SMILE OCCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137459 InChI InChI=1S/C18H34O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h16-17,19H,1-15H2,(H,20,21)/p-1/t16-,17+/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +137459 InChIKey ITTPZDMHCNGAGQ-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +137460 SMILE CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +137460 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +137460 InChIKey IMYZYCNQZDBZBQ-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +137461 SMILE CCCCCCCC[C@H]1O[C@H]1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +137461 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m1/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +137461 InChIKey IMYZYCNQZDBZBQ-SJORKVTESA-M Marvin 26.1 7 2026-09-22 +137467 SMILE OCCCCC\C=C/CC1OC1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +137467 InChI InChI=1S/C18H32O4/c19-15-11-7-2-1-4-8-12-16-17(22-16)13-9-5-3-6-10-14-18(20)21/h4,8,16-17,19H,1-3,5-7,9-15H2,(H,20,21)/p-1/b8-4- C18H31O4 -1 Marvin 26.1 7 2026-09-22 +137467 InChIKey JGMIHDBBTJHADQ-YWEYNIOJSA-M Marvin 26.1 7 2026-09-22 +137469 SMILE OCCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +137469 InChI InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/p-1/b8-5- C18H31O4 -1 Marvin 26.1 7 2026-09-22 +137469 InChIKey QOUKBWWKBHWVNI-YVMONPNESA-M Marvin 26.1 7 2026-09-22 +137474 SMILE OCCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137474 InChI InChI=1S/C20H32O4/c21-17-13-9-5-3-1-2-4-6-10-14-18-19(24-18)15-11-7-8-12-16-20(22)23/h1-2,6-7,10-11,18-19,21H,3-5,8-9,12-17H2,(H,22,23)/p-1/b2-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137474 InChIKey IJXQUCAFIAUOCV-CWNYAIHGSA-M Marvin 26.1 7 2026-09-22 +137475 SMILE OCCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137475 InChI InChI=1S/C20H32O4/c21-17-13-9-5-4-7-11-15-19-18(24-19)14-10-6-2-1-3-8-12-16-20(22)23/h1,3,6-7,10-11,18-19,21H,2,4-5,8-9,12-17H2,(H,22,23)/p-1/b3-1-,10-6-,11-7- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137475 InChIKey IGTPAVNSPWMOQM-WDVHGCLESA-M Marvin 26.1 7 2026-09-22 +137476 SMILE OCCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137476 InChI InChI=1S/C20H32O4/c21-17-13-9-11-15-19-18(24-19)14-10-7-5-3-1-2-4-6-8-12-16-20(22)23/h1,3-4,6-7,10,18-19,21H,2,5,8-9,11-17H2,(H,22,23)/p-1/b3-1-,6-4-,10-7- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137476 InChIKey BLHHGTASRFNKLG-TVQVUPQZSA-M Marvin 26.1 7 2026-09-22 +137480 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +137487 SMILE C[C@H]([NH3+])CC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +137487 InChI InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5+/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +137487 InChIKey CEVCRLBFUJAKOG-CRCLSJGQSA-O Marvin 26.1 7 2026-09-22 +137497 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +137497 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 +137497 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-22 +137498 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +137498 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H32/c1-13-6-7-14(2)20(13)9-8-15-16(20)12-19(5)11-10-18(3,4)17(15)19/h12-15,17H,6-11H2,1-5H3/t13-,14+,15-,17-,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +137523 InChIKey RCIADIYJKCSKCC-YNGBHSAQSA-N Marvin 26.1 7 2026-09-22 +137524 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +137524 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10+,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +137524 InChIKey CPZOFDVOYWJRNZ-RXSOLEHHSA-K Marvin 26.1 7 2026-09-22 +137525 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])[C@@H](O)[C@@H](O)C=O C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +137525 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-3,6-8,10-13,19-23H,4-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +137525 InChIKey FCHBMOTWOURDNP-HRENORGGSA-K Marvin 26.1 7 2026-09-22 +137528 SMILE C[C@H]1CC[C@H]2C\C(C)=C/C[C@H]3C(C)(C)CC[C@]3(C)\C=C1/2 C20H32 0 Marvin 26.1 7 2026-09-22 +137528 InChI InChI=1S/C20H32/c1-14-6-9-18-19(3,4)10-11-20(18,5)13-17-15(2)7-8-16(17)12-14/h6,13,15-16,18H,7-12H2,1-5H3/b14-6-,17-13-/t15-,16-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +137528 InChIKey JZGOFJIAHJJJDK-ICZJPRMTSA-N Marvin 26.1 7 2026-09-22 +137530 SMILE CC1=C[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)CC[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +137530 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +137530 InChIKey XVBFDFFOYTTYHD-OSFYFWSMSA-N Marvin 26.1 7 2026-09-22 +137531 SMILE C[C@H]1CC\C=C(C)/CC2=C1CC(C)(C)C2 C15H24 0 Marvin 26.1 7 2026-09-22 +137531 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)14-10-15(3,4)9-13(14)8-11/h6,12H,5,7-10H2,1-4H3/b11-6-/t12-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +137531 InChIKey CXGSNSSJAGLQTG-DSDFTUOUSA-N Marvin 26.1 7 2026-09-22 +137533 SMILE CC(C)[C@@H]1CC=C(C)[C@@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +137533 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +137533 InChIKey QMAYBMKBYCGXDH-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +137535 SMILE CC(C)[C@@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@@H]13)O2 C15H26O 0 Marvin 26.1 7 2026-09-22 +137535 InChI InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15?/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +137535 InChIKey WNZXPDXXLQCXHX-HHKCZIBZSA-N Marvin 26.1 7 2026-09-22 +137536 SMILE CC(C)[C@@H]1O[C@@]2(C)C[C@@]11CC[C@H](C)[C@H]1CC2 C15H26O 0 Marvin 26.1 7 2026-09-22 +137536 InChI InChI=1S/C15H26O/c1-10(2)13-15-8-5-11(3)12(15)6-7-14(4,9-15)16-13/h10-13H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +137536 InChIKey SWPWNLQMJDQTRD-XPABHHOTSA-N Marvin 26.1 7 2026-09-22 +137540 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12R2 1 Marvin 26.1 7 2026-09-22 +137542 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137542 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +137542 InChIKey UVZBUUTTYHTDRR-NSEFZGNTSA-M Marvin 26.1 7 2026-09-22 +137543 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137543 InChI InChI=1S/C20H32O6/c1-2-3-9-13-18(25-23)14-10-7-5-4-6-8-11-15-19(26-24)16-12-17-20(21)22/h5-8,10-11,14-15,18-19,23-24H,2-4,9,12-13,16-17H2,1H3,(H,21,22)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137543 InChIKey PCIOUQYHTPPZEM-BVHTXILBSA-M Marvin 26.1 7 2026-09-22 +137546 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +137546 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h5-8,10-11,13,16,18-19,21,24H,2-4,9,12,14-15,17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,13-10+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +137546 InChIKey WILWDBJHNLQDON-WZXFMMTGSA-M Marvin 26.1 7 2026-09-22 +137547 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137547 InChI InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137547 InChIKey ZTTPPKHGJLLMDB-SSQFXEBMSA-M Marvin 26.1 7 2026-09-22 +137549 SMILE C[C@]12CC[C@H]3[C@@H](CCc4nc(ccc34)C([O-])=O)[C@@H]1CCC2=O C18H20NO3 -1 Marvin 26.1 7 2026-09-22 +137549 InChI InChI=1S/C18H21NO3/c1-18-9-8-10-11(13(18)4-7-16(18)20)2-5-14-12(10)3-6-15(19-14)17(21)22/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,21,22)/p-1/t10-,11+,13-,18-/m0/s1 C18H20NO3 -1 Marvin 26.1 7 2026-09-22 +137549 InChIKey SSCPJWFEGZXWAB-IMEWIIRVSA-M Marvin 26.1 7 2026-09-22 +137562 SMILE C[C@@H]1CCC=C2CC[C@@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +137562 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +137562 InChIKey QEBNYNLSCGVZOH-IPYPFGDCSA-N Marvin 26.1 7 2026-09-22 +137563 SMILE CC(C)C1=C[C@@H]2[C@H](C)CC[C@H]2C(=C)CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +137563 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-10,12,14-15H,3,5-8H2,1-2,4H3/t12-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +137563 InChIKey QCESRPKOTSPFAU-VHDGCEQUSA-N Marvin 26.1 7 2026-09-22 +137564 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@H]1O C15H26O 0 Marvin 26.1 7 2026-09-22 +137564 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +137564 InChIKey PXMCURAOQSNMOZ-AHNWEQDZSA-N Marvin 26.1 7 2026-09-22 +137565 SMILE C\C1=C/C[C@@]2(C)CC[C@H]([C@@H]2CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-22 +137565 InChI InChI=1S/C20H34O/c1-15-7-6-8-16(2)11-13-20(5)14-12-17(19(3,4)21)18(20)10-9-15/h7,11,17-18,21H,6,8-10,12-14H2,1-5H3/b15-7+,16-11+/t17-,18+,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +137565 InChIKey OEBBSSBZPLXOHC-HJHANVIFSA-N Marvin 26.1 7 2026-09-22 +13757 SMILE [*]C=CC=O C3H3OR 0 Marvin 26.1 7 2026-09-22 +137580 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO8P 0 Marvin 26.1 7 2026-09-22 +137580 InChI InChI=1S/C25H44NO8P/c1-2-3-4-5-7-10-13-16-23(28)17-14-11-8-6-9-12-15-18-25(29)34-24(21-27)22-33-35(30,31)32-20-19-26/h6-7,9-11,13-14,16,23-24,27-28H,2-5,8,12,15,17-22,26H2,1H3,(H,30,31)/b9-6-,10-7-,14-11-,16-13+/t23-,24+/m0/s1 C25H44NO8P 0 Marvin 26.1 7 2026-09-22 +137580 InChIKey YYNINOSNLIMLAJ-XQSHPIDZSA-N Marvin 26.1 7 2026-09-22 +137581 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-22 +137581 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23(29)16-24(22)30)10-7-4-5-8-11-25(31)36-20(17-27)18-35-37(32,33)34-15-14-26/h4,7,12-13,19-22,24,27-28,30H,2-3,5-6,8-11,14-18,26H2,1H3,(H,32,33)/b7-4-,13-12+/t19-,20+,21+,22+,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-22 +137581 InChIKey MDIBHDWHCLLWJU-FLOWIMSISA-N Marvin 26.1 7 2026-09-22 +137582 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137582 InChI InChI=1S/C28H50NO8P/c1-5-6-7-8-10-13-16-19-26(31)20-17-14-11-9-12-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h9-10,12-14,16-17,19,26-27,30-31H,5-8,11,15,18,20-25H2,1-4H3/b12-9-,13-10-,17-14-,19-16+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137582 InChIKey LVIIPAXNGUJAAT-YLLKXINESA-N Marvin 26.1 7 2026-09-22 +137583 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137583 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27-/m1/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137583 InChIKey UGWAFZVUHJCWOQ-FWJSUUQISA-N Marvin 26.1 7 2026-09-22 +137584 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137584 InChI InChI=1S/C28H50NO8P/c1-5-6-16-19-26(31)20-17-14-12-10-8-7-9-11-13-15-18-21-28(32)37-27(24-30)25-36-38(33,34)35-23-22-29(2,3)4/h7-8,11-14,17,20,26-27,30-31H,5-6,9-10,15-16,18-19,21-25H2,1-4H3/b8-7-,13-11-,14-12-,20-17+/t26-,27+/m0/s1 C28H50NO8P 0 Marvin 26.1 7 2026-09-22 +137584 InChIKey UGWAFZVUHJCWOQ-SUJBQGSKSA-N Marvin 26.1 7 2026-09-22 +137585 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-22 +137585 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26(32)19-27(25)33)13-10-7-8-11-14-28(34)39-23(20-30)21-38-40(35,36)37-18-17-29(2,3)4/h7,10,15-16,22-25,27,30-31,33H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-22 +137585 InChIKey QFBMVHPGUOVSGP-QJRTVADPSA-N Marvin 26.1 7 2026-09-22 +137593 SMILE CCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +137593 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +137593 InChIKey FASAKYLWSRDQOH-IMVFQKDNSA-I Marvin 26.1 7 2026-09-22 +137594 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +137594 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +137594 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-22 +137598 SMILE Nc1ccc(C([O-])=O)c(O)c1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +137598 InChI InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +137598 InChIKey WUBBRNOQWQTFEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +137600 SMILE Oc1cc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])ccc1C([O-])=O C14H13N6O4 -1 Marvin 26.1 7 2026-09-22 +137600 InChI InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)/p-1 C14H13N6O4 -1 Marvin 26.1 7 2026-09-22 +137600 InChIKey GIQHIMWSWCCNJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +137661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +137661 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +137661 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-22 +137662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +137662 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +137662 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-22 +137663 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +137663 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +137663 InChIKey ZKWNOTQHFKYUNU-JGGGILNFSA-I Marvin 26.1 7 2026-09-22 +137664 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +137664 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +137664 InChIKey YTGXPYMXYISPEB-OYTCJBBASA-I Marvin 26.1 7 2026-09-22 +137667 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +137668 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +137668 InChI InChI=1S/C45H74N7O20P3S/c1-23(25-7-8-26-32-27(11-14-44(25,26)4)45(5)13-10-24(53)18-28(45)34(56)35(32)57)6-9-31(55)76-17-16-47-30(54)12-15-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-29-37(71-73(61,62)63)36(58)42(70-29)52-22-51-33-39(46)49-21-50-40(33)52/h21-29,32,34-38,42,53,56-59H,6-20H2,1-5H3,(H,47,54)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24-,25-,26+,27+,28+,29-,32+,34+,35-,36-,37-,38+,42-,44-,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +137668 InChIKey GGOBJYLDOQWHDT-TWQBTYDKSA-I Marvin 26.1 7 2026-09-22 +137673 SMILE [O-]C(=O)CCS([O-])=O C3H4O4S -2 Marvin 26.1 7 2026-09-22 +137673 InChI InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)/p-2 C3H4O4S -2 Marvin 26.1 7 2026-09-22 +137673 InChIKey GBHSTQUVJWQJOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +137674 SMILE SCc1ccccc1 C7H8S 0 Marvin 26.1 7 2026-09-22 +137674 InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8S 0 Marvin 26.1 7 2026-09-22 +137674 InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +137675 SMILE S=Cc1ccccc1 C7H6S 0 Marvin 26.1 7 2026-09-22 +137675 InChI InChI=1S/C7H6S/c8-6-7-4-2-1-3-5-7/h1-6H C7H6S 0 Marvin 26.1 7 2026-09-22 +137675 InChIKey ACOOSTZBTYEGER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +137679 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +137679 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +137679 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-22 +137687 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +137687 InChI InChI=1S/C27H48O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +137687 InChIKey DGZVTDWQDGXMNS-WWWAIJEQSA-N Marvin 26.1 7 2026-09-22 +137688 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +137688 InChI InChI=1S/C27H48O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25,28-29H,5-17H2,1-4H3/t18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +137688 InChIKey DKISDYAXCJJSLZ-VCDYLVHKSA-N Marvin 26.1 7 2026-09-22 +13769 SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-22 +13769 InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +13769 InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +137724 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO6S -2 Marvin 26.1 7 2026-09-22 +137724 InChI InChI=1S/C26H43NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-21,24,28H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,24+,25+,26-/m1/s1 C26H41NO6S -2 Marvin 26.1 7 2026-09-22 +137724 InChIKey QNRIYEYAHVEGQJ-SWQVIYSDSA-L Marvin 26.1 7 2026-09-22 +137731 SMILE NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H11N3O7PR2 -1 Marvin 26.1 7 2026-09-22 +137732 SMILE NC1=NC(=O)N(C=C1C([O-])=O)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H10N3O8PR2 -2 Marvin 26.1 7 2026-09-22 +137740 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)[*] C18H27N3O18P2R -1 Marvin 26.1 7 2026-09-22 +137748 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)[*])[C@@H](OC(=O)C[C@H](O)[*])[C@@H]1O C21H29N3O20P2R2 -2 Marvin 26.1 7 2026-09-22 +137789 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-22 +137789 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-22 +137789 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M Marvin 26.1 7 2026-09-22 +137796 SMILE NC1=C(N)C(O)=NC(=[NH2+])N1 C4H8N5O 1 Marvin 26.1 7 2026-09-22 +137796 InChI InChI=1S/C4H7N5O/c5-1-2(6)8-4(7)9-3(1)10/h5H2,(H5,6,7,8,9,10)/p+1 C4H8N5O 1 Marvin 26.1 7 2026-09-22 +137796 InChIKey SYEYEGBZVSWYPK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +137818 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO5 -2 Marvin 26.1 7 2026-09-22 +137818 InChI InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1 C26H39NO5 -2 Marvin 26.1 7 2026-09-22 +137818 InChIKey MOZIKWXTNVWDAB-JPNWVCBHSA-L Marvin 26.1 7 2026-09-22 +137820 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H41NO7S -2 Marvin 26.1 7 2026-09-22 +137820 InChI InChI=1S/C26H43NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-20,22,24,28,30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,22+,24+,25+,26-/m1/s1 C26H41NO7S -2 Marvin 26.1 7 2026-09-22 +137820 InChIKey VXWYZDSFMHCNQA-UUGCEIAESA-L Marvin 26.1 7 2026-09-22 +137824 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C26H39NO6 -2 Marvin 26.1 7 2026-09-22 +137824 InChI InChI=1S/C26H41NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-19,21,24,28,30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,21+,24+,25+,26-/m1/s1 C26H39NO6 -2 Marvin 26.1 7 2026-09-22 +137824 InChIKey LSIUQFINAGKPOI-OOHCVHQXSA-L Marvin 26.1 7 2026-09-22 +137830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N C20H33NO 0 Marvin 26.1 7 2026-09-22 +137830 InChI InChI=1S/C20H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12-,16-15- C20H33NO 0 Marvin 26.1 7 2026-09-22 +137830 InChIKey BNBSCAZCQDLUDU-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +137880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +137880 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +137880 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-22 +137881 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-22 +137881 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-22 +137881 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-22 +137882 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-22 +137882 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-19,22,26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-22 +137882 InChIKey LOGQGKJLNOCUQM-XDFFKFLRSA-M Marvin 26.1 7 2026-09-22 +137886 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-22 +137886 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-22 +137886 InChIKey MIHNUBCEFJLAGN-RAEYQWLJSA-M Marvin 26.1 7 2026-09-22 +13790 SMILE CC(=O)N[*] C2H4NOR 0 Marvin 26.1 7 2026-09-22 +13792 SMILE O[NH2+][*] H3NOR 1 Marvin 26.1 7 2026-09-22 +137927 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +137927 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +137927 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-22 +137931 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-22 +137931 InChI InChI=1S/C16H26N2O17P2/c1-5-2-18(16(26)17-13(5)25)14-11(23)9(21)7(32-14)4-31-36(27,28)35-37(29,30)34-15-12(24)10(22)8(20)6(3-19)33-15/h2,6-12,14-15,19-24H,3-4H2,1H3,(H,27,28)(H,29,30)(H,17,25,26)/p-3/t6-,7-,8-,9-,10+,11-,12-,14-,15-/m1/s1 C16H23N2O17P2 -3 Marvin 26.1 7 2026-09-22 +137931 InChIKey PNFJZOCDYNFHQC-ZATQAWDKSA-K Marvin 26.1 7 2026-09-22 +137933 SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C10H13N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +137941 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +137942 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27R -2 Marvin 26.1 7 2026-09-22 +137949 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H29N2O12R2 1 Marvin 26.1 7 2026-09-22 +137950 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12R2 1 Marvin 26.1 7 2026-09-22 +137954 SMILE C\C=C\C(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H17N2O2R2 1 Marvin 26.1 7 2026-09-22 +137955 SMILE CCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H19N2O2R2 1 Marvin 26.1 7 2026-09-22 +137967 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2R3 1 Marvin 26.1 7 2026-09-22 +137976 SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3R2S -1 Marvin 26.1 7 2026-09-22 +137981 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +137981 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +137981 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +137982 SMILE [*]N([*])[*] NR3 0 Marvin 26.1 7 2026-09-22 +137983 SMILE C[N+]([*])([*])[*] CH3NR3 1 Marvin 26.1 7 2026-09-22 +137984 SMILE C[NH+]([*])[*] CH4NR2 1 Marvin 26.1 7 2026-09-22 +137987 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137987 InChI InChI=1S/C20H32O6/c1-13(21)5-4-6-14(22)9-10-16-17-11-15(7-2-3-8-20(24)25)26-19(17)12-18(16)23/h7,9-10,13-14,16-19,21-23H,2-6,8,11-12H2,1H3,(H,24,25)/p-1/b10-9+,15-7-/t13?,14-,16+,17+,18+,19-/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137987 InChIKey PGRXDTJFXIPRSO-QAQUDUTNSA-M Marvin 26.1 7 2026-09-22 +137988 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137988 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-20(25-17)26-18)9-4-2-3-5-10-19(23)24/h2,4,11-12,14-18,20-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137988 InChIKey WOQBOHYWWJRXPR-SVALGRSTSA-M Marvin 26.1 7 2026-09-22 +137989 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137989 InChI InChI=1S/C20H32O6/c1-2-14(21)9-10-15(22)11-12-17-16(18-13-20(25-17)26-18)7-5-3-4-6-8-19(23)24/h3,5,11-12,14-18,20-22H,2,4,6-10,13H2,1H3,(H,23,24)/p-1/b5-3-,12-11+/t14?,15-,16+,17+,18-,20+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +137989 InChIKey BFIKSPBWSHKXFY-XLQYSURASA-M Marvin 26.1 7 2026-09-22 +137991 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +137991 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +137991 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +137994 SMILE C\C=C1\OC(C)=C(O)C1=O C7H8O3 0 Marvin 26.1 7 2026-09-22 +137994 InChI InChI=1S/C7H8O3/c1-3-5-7(9)6(8)4(2)10-5/h3,8H,1-2H3/b5-3+ C7H8O3 0 Marvin 26.1 7 2026-09-22 +137994 InChIKey CWXWDRXNERDGHE-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +137995 SMILE CCC1OC(C)=C(O)C1=O C7H10O3 0 Marvin 26.1 7 2026-09-22 +137995 InChI InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 C7H10O3 0 Marvin 26.1 7 2026-09-22 +137995 InChIKey GWCRPYGYVRXVLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +137996 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]([NH3+])C([O-])=O C19H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +137997 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[NH3+] C18H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +137998 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O12PR2S 0 Marvin 26.1 7 2026-09-22 +137999 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O C23H40N5O13PR2S 0 Marvin 26.1 7 2026-09-22 +138002 SMILE CCCCC\C=C/C\C=C/C[C@H](O)[C@@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138002 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138002 InChIKey DCJBINATHQHPKO-VHVLZKDYSA-M Marvin 26.1 7 2026-09-22 +138003 SMILE CCCCC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138003 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138003 InChIKey SYAWGTIVOGUZMM-JHIAIUNDSA-M Marvin 26.1 7 2026-09-22 +138004 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138004 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138004 InChIKey LRPPQRCHCPFBPE-FYVRRLHDSA-M Marvin 26.1 7 2026-09-22 +138005 SMILE CCCCC\C=C/C[C@H](O)[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138005 InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138005 InChIKey LRPPQRCHCPFBPE-FLWFMKAKSA-M Marvin 26.1 7 2026-09-22 +138006 SMILE CCCCC[C@H](O)[C@@H](O)C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138006 InChI InChI=1S/C20H34O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-7,9-10,13,18-19,21-22H,2-3,5,8,11-12,14-17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,13-10-/t18-,19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138006 InChIKey SYAWGTIVOGUZMM-UMIKWQAVSA-M Marvin 26.1 7 2026-09-22 +138007 SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +138007 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +138007 InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-22 +138008 SMILE CCCCC\C=C/C\C=C/C[C@@H](O)[C@H](O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138008 InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10-/t18-,19-/m1/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +138008 InChIKey DCJBINATHQHPKO-CALMLMJYSA-M Marvin 26.1 7 2026-09-22 +138011 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14PR -1 Marvin 26.1 7 2026-09-22 +138019 SMILE CCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C9H17N2O2R2 1 Marvin 26.1 7 2026-09-22 +138021 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2R2 1 Marvin 26.1 7 2026-09-22 +138024 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C20H34NO16R 0 Marvin 26.1 7 2026-09-22 +138025 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C22H37N2O16R 0 Marvin 26.1 7 2026-09-22 +138027 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C16H27N2O11R 0 Marvin 26.1 7 2026-09-22 +138029 SMILE C[C@@]12CCC([*])C1(C)CCC1C2CCC2CCCCC12C C20H33R 0 Marvin 26.1 7 2026-09-22 +138031 SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29R 0 Marvin 26.1 7 2026-09-22 +138034 SMILE 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InChIKey MSJJKJCIFIGTJY-XGUBFFRZSA-N Marvin 26.1 7 2026-09-22 +138039 SMILE C\C1=C/CC2(C)CCC(C)(C)C=C2CC\C(C)=C\CC1 C20H32 0 Marvin 26.1 7 2026-09-22 +138039 InChI InChI=1S/C20H32/c1-16-7-6-8-17(2)11-12-20(5)14-13-19(3,4)15-18(20)10-9-16/h7,11,15H,6,8-10,12-14H2,1-5H3/b16-7+,17-11+ C20H32 0 Marvin 26.1 7 2026-09-22 +138039 InChIKey KDEVGDLVYKBTQM-WPNGSOMFSA-N Marvin 26.1 7 2026-09-22 +138040 SMILE CC1=CCC[C@]2(C)CC[C@@H](C[C@@H]12)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +138040 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138040 InChIKey FCSRUSQUAVXUKK-KCQAQPDRSA-N Marvin 26.1 7 2026-09-22 +138041 SMILE CC(C)[C@H]1CC[C@H](C)[C@]23CC[C@](C)(O)[C@H]2[C@H]13 C15H26O 0 Marvin 26.1 7 2026-09-22 +138041 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14-,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138041 InChIKey KONGRWVLXLWGDV-DEPYFDJDSA-N Marvin 26.1 7 2026-09-22 +138042 SMILE CC(C)[C@@H]1CC[C@](C)(O)[C@@H]2CCC(C)=C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +138042 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138042 InChIKey LHYHMMRYTDARSZ-XQLPTFJDSA-N Marvin 26.1 7 2026-09-22 +138043 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +138043 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9+/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138043 InChIKey SDMLCXJKAYFHQM-MKJLVJGCSA-N Marvin 26.1 7 2026-09-22 +138044 SMILE C\C1=C/CC\C(C)=C/C[C@@H](CC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +138044 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6+,13-9-/t14-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138044 InChIKey SDMLCXJKAYFHQM-NCUXMUJLSA-N Marvin 26.1 7 2026-09-22 +138045 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-22 +138045 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138045 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-22 +138046 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@@H](C)CC[C@H]4[C@H](C)CC\C4=C(C)\[C@@]3(O)C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-22 +138046 InChI InChI=1S/C25H42O/c1-15(2)19-11-12-24(6)13-22-17(4)8-9-20-16(3)7-10-21(20)18(5)25(22,26)14-23(19)24/h15-17,19-20,22-23,26H,7-14H2,1-6H3/b21-18-/t16-,17+,19-,20+,22-,23+,24-,25+/m1/s1 C25H42O 0 Marvin 26.1 7 2026-09-22 +138046 InChIKey VQMHZILKNHUAMP-AISFCYSSSA-N Marvin 26.1 7 2026-09-22 +138047 SMILE CC(C)C12CC1C(C)C=C2 C10H16 0 Marvin 26.1 7 2026-09-22 +138047 InChI InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4-5,7-9H,6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-22 +138047 InChIKey GJYKUZUTZNTBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138048 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(C)\CC\C=C(C)\CC[C@@H]21 C25H40 0 Marvin 26.1 7 2026-09-22 +138048 InChI InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +138048 InChIKey JFQLHYSXZPELNV-LNYIGJDBSA-N Marvin 26.1 7 2026-09-22 +138049 SMILE CC(C)C1=CC2=C(C)CCC2C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +138049 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9-11,14H,5-8H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +138049 InChIKey HLXDFKWNOTZIEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138050 SMILE CC(C)=CC\C=C(\C)[C@@H]1CC[C@@]2(C)CC=C(C)CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-22 +138050 InChI InChI=1S/C20H32/c1-15(2)7-6-8-17(4)18-12-14-20(5)13-11-16(3)9-10-19(18)20/h7-8,11,18-19H,6,9-10,12-14H2,1-5H3/b17-8-/t18-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138050 InChIKey FUOLWDALQQTTKB-OHAZERQJSA-N Marvin 26.1 7 2026-09-22 +138051 SMILE CC(C)=C1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +138051 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h14H,3,5-10H2,1-2,4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +138051 InChIKey RMZHSBMIZBMVMN-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +138052 SMILE OC1CN([*])[C@@H]([C@H]1O)C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +138053 SMILE COC(=O)COC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C12H14N2O11PR2 -1 Marvin 26.1 7 2026-09-22 +138056 SMILE Oc1cc(O)c(CC([O-])=O)cc1O C8H7O5 -1 Marvin 26.1 7 2026-09-22 +138056 InChI InChI=1S/C8H8O5/c9-5-3-7(11)6(10)1-4(5)2-8(12)13/h1,3,9-11H,2H2,(H,12,13)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-22 +138056 InChIKey FKWSAXDBQYTQDO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +138057 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C14H27N4O3R 2 Marvin 26.1 7 2026-09-22 +138058 SMILE C[NH2+][C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O3R 2 Marvin 26.1 7 2026-09-22 +138059 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3R 2 Marvin 26.1 7 2026-09-22 +138060 SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3R 2 Marvin 26.1 7 2026-09-22 +138061 SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CO)C([*])=O C14H27N4O4R 2 Marvin 26.1 7 2026-09-22 +138062 SMILE C[NH2+][C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H29N4O4R 2 Marvin 26.1 7 2026-09-22 +138063 SMILE Oc1ccc(cc1)C1=CNC(=NC2(Cc3ccccc3)OOC2=O)C(Cc2ccccc2)=N1 C26H21N3O4 0 Marvin 26.1 7 2026-09-22 +138063 InChI InChI=1S/C26H21N3O4/c30-21-13-11-20(12-14-21)23-17-27-24(22(28-23)15-18-7-3-1-4-8-18)29-26(25(31)32-33-26)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,27,29) C26H21N3O4 0 Marvin 26.1 7 2026-09-22 +138063 InChIKey SPOLSUBPKBTDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138067 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C18H31N2O12R2 1 Marvin 26.1 7 2026-09-22 +138068 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2R -2 Marvin 26.1 7 2026-09-22 +138075 SMILE NC1=NC(=O)N(C=C1C=O)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H11N3O8PR2 -1 Marvin 26.1 7 2026-09-22 +138076 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-22 +138076 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-22 +138076 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-22 +138077 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-22 +138077 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-22 +138077 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-22 +138078 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +138079 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +138087 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC([*])=O)[C@@H]2O)[C@@H](O)[C@H]1O C16H21N5O15P2R -1 Marvin 26.1 7 2026-09-22 +138093 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +138098 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO11P 0 Marvin 26.1 7 2026-09-22 +138098 InChI InChI=1S/C25H44NO11P/c1-2-3-6-9-19(35-29)12-13-22-21(23-16-24(22)37-36-23)10-7-4-5-8-11-25(28)34-20(17-27)18-33-38(30,31)32-15-14-26/h4,7,12-13,19-24,27,29H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO11P 0 Marvin 26.1 7 2026-09-22 +138098 InChIKey GARJYNYOLGHMOP-GONZANLZSA-N Marvin 26.1 7 2026-09-22 +138099 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C25H44NO10P 0 Marvin 26.1 7 2026-09-22 +138099 InChI InChI=1S/C25H44NO10P/c1-2-3-6-9-19(28)12-13-22-21(23-16-24(22)36-35-23)10-7-4-5-8-11-25(29)34-20(17-27)18-33-37(30,31)32-15-14-26/h4,7,12-13,19-24,27-28H,2-3,5-6,8-11,14-18,26H2,1H3,(H,30,31)/b7-4-,13-12+/t19-,20+,21+,22+,23-,24+/m0/s1 C25H44NO10P 0 Marvin 26.1 7 2026-09-22 +138099 InChIKey JORBVYOHRWCTFB-GONZANLZSA-N Marvin 26.1 7 2026-09-22 +138100 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO11P 0 Marvin 26.1 7 2026-09-22 +138100 InChI InChI=1S/C28H50NO11P/c1-5-6-9-12-22(38-32)15-16-25-24(26-19-27(25)40-39-26)13-10-7-8-11-14-28(31)37-23(20-30)21-36-41(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30H,5-6,8-9,11-14,17-21H2,1-4H3,(H-,32,33,34)/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO11P 0 Marvin 26.1 7 2026-09-22 +138100 InChIKey TYNKWIHBJRQZNW-BWEJQOJRSA-N Marvin 26.1 7 2026-09-22 +138101 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO10P 0 Marvin 26.1 7 2026-09-22 +138101 InChI InChI=1S/C28H50NO10P/c1-5-6-9-12-22(31)15-16-25-24(26-19-27(25)39-38-26)13-10-7-8-11-14-28(32)37-23(20-30)21-36-40(33,34)35-18-17-29(2,3)4/h7,10,15-16,22-27,30-31H,5-6,8-9,11-14,17-21H2,1-4H3/b10-7-,16-15+/t22-,23+,24+,25+,26-,27+/m0/s1 C28H50NO10P 0 Marvin 26.1 7 2026-09-22 +138101 InChIKey QNEYMHCJQNZTAZ-BWEJQOJRSA-N Marvin 26.1 7 2026-09-22 +138102 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C19H25N6O16P2R2 -1 Marvin 26.1 7 2026-09-22 +138107 SMILE NC(=O)[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H7N2O3R2 1 Marvin 26.1 7 2026-09-22 +138111 SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4R2 0 Marvin 26.1 7 2026-09-22 +138113 SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8PR2 1 Marvin 26.1 7 2026-09-22 +138114 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)[C@@H](O)[C@H]2O)C(=O)N1 C19H21N6O9PR2 0 Marvin 26.1 7 2026-09-22 +138130 SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +138131 SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27OR 0 Marvin 26.1 7 2026-09-22 +138139 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6PR -1 Marvin 26.1 7 2026-09-22 +138140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6PR -1 Marvin 26.1 7 2026-09-22 +138141 SMILE CC[C@@]1(O)CCC2C3CCC4CCCCC4(C)C3CCC12C C21H36O 0 Marvin 26.1 7 2026-09-22 +138141 InChI InChI=1S/C21H36O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h15-18,22H,4-14H2,1-3H3/t15?,16?,17?,18?,19?,20?,21-/m1/s1 C21H36O 0 Marvin 26.1 7 2026-09-22 +138141 InChIKey JSIVWCLRCGAVHN-ILZKQPLKSA-N Marvin 26.1 7 2026-09-22 +138142 SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2CCO C21H36O 0 Marvin 26.1 7 2026-09-22 +138142 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3 C21H36O 0 Marvin 26.1 7 2026-09-22 +138142 InChIKey DBMUNIJZUYVPCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138145 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H70NO8P 0 Marvin 26.1 7 2026-09-22 +138145 InChI InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34,38H2,1-2H3,(H,41,42)/b15-13-,16-14-/t35-/m1/s1 C37H70NO8P 0 Marvin 26.1 7 2026-09-22 +138145 InChIKey PGPMCWZMPPZJML-NAFNZUQFSA-N Marvin 26.1 7 2026-09-22 +138147 SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H7O8P2R2 -3 Marvin 26.1 7 2026-09-22 +138148 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([*])=O C5H8O5PR2 -1 Marvin 26.1 7 2026-09-22 +138150 SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +138150 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +138150 InChIKey HXRNACQBNUPKDX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-22 +138165 SMILE C[C@@H]1CC\C2=C(C)\C[C@H](O)CC(C)(C)C[C@@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +138165 InChI InChI=1S/C15H26O/c1-10-5-6-13-11(2)7-12(16)8-15(3,4)9-14(10)13/h10,12,14,16H,5-9H2,1-4H3/b13-11-/t10-,12+,14+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138165 InChIKey PXKJCWZAMAFFIW-GLBIRDDMSA-N Marvin 26.1 7 2026-09-22 +138166 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@](C)(CC[C@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +138166 InChI InChI=1S/C20H34O/c1-6-18(4)12-8-16-19(5)11-7-10-17(2,3)15(19)9-13-20(16,21)14-18/h6,15-16,21H,1,7-14H2,2-5H3/t15-,16+,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +138166 InChIKey IYDAPILQPCDHTO-HHUCQEJWSA-N Marvin 26.1 7 2026-09-22 +138167 SMILE CC1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C3(C)C)C12O C15H26O 0 Marvin 26.1 7 2026-09-22 +138167 InChI InChI=1S/C15H26O/c1-9-5-7-12-13(14(12,3)4)15(16)10(2)6-8-11(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10?,11-,12-,13+,15?/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +138167 InChIKey OHFMYRJCMYNZKO-KUKPGQNJSA-N Marvin 26.1 7 2026-09-22 +138171 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-22 +138171 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-22 +138171 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +138175 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[*] C16H29N4O9PR3S 1 Marvin 26.1 7 2026-09-22 +138176 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3R9 0 Marvin 26.1 7 2026-09-22 +138177 SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2R9 0 Marvin 26.1 7 2026-09-22 +138178 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3R9 -1 Marvin 26.1 7 2026-09-22 +138188 SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +138191 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([*])NC([*])=O)[C@H]1O C13H14N6O8PR3 0 Marvin 26.1 7 2026-09-22 +138194 SMILE CCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C20H40NO8P 0 Marvin 26.1 7 2026-09-22 +138194 InChI InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/t18-/m1/s1 C20H40NO8P 0 Marvin 26.1 7 2026-09-22 +138194 InChIKey DVZARZBAWHITHR-GOSISDBHSA-N Marvin 26.1 7 2026-09-22 +138195 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C22H44NO8P 0 Marvin 26.1 7 2026-09-22 +138195 InChI InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1 C22H44NO8P 0 Marvin 26.1 7 2026-09-22 +138195 InChIKey RBFSPQDASPEAID-HXUWFJFHSA-N Marvin 26.1 7 2026-09-22 +138197 SMILE CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP([O-])(=O)OCC[N+](C)(C)C C21H42NO8P 0 Marvin 26.1 7 2026-09-22 +138197 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-14-21(24)30-19(17-27-20(23)13-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-22 +138197 InChIKey FKCJGWFCANEGLV-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +138198 SMILE CCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C21H42NO8P 0 Marvin 26.1 7 2026-09-22 +138198 InChI InChI=1S/C21H42NO8P/c1-6-8-10-12-13-20(23)27-17-19(30-21(24)14-11-9-7-2)18-29-31(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1 C21H42NO8P 0 Marvin 26.1 7 2026-09-22 +138198 InChIKey ILEMXBCROCGAHC-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +138199 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138199 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-23-30(33)37-27-29(40-31(34)24-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138199 InChIKey FNMPMPYALKNMBE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +138200 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138200 InChI InChI=1S/C31H62NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-22-24-31(34)40-29(27-37-30(33)23-21-11-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138200 InChIKey DGIVTKVYWNNXNU-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +138211 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138211 InChI InChI=1S/C31H62NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-30(33)37-27-29(40-31(34)23-9-7-2)28-39-41(35,36)38-26-25-32(3,4)5/h29H,6-28H2,1-5H3/t29-/m1/s1 C31H62NO8P 0 Marvin 26.1 7 2026-09-22 +138211 InChIKey MPCREWBYZXMEFD-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +138212 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +138212 InChI InChI=1S/C32H64NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-23-24-31(34)38-28-30(41-32(35)25-22-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +138212 InChIKey WAXXWSHAPYWALO-SSEXGKCCSA-N Marvin 26.1 7 2026-09-22 +138213 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-22 +138213 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-24-26-33(36)40-30-32(43-34(37)27-25-22-11-9-7-2)31-42-44(38,39)41-29-28-35(3,4)5/h32H,6-31H2,1-5H3/t32-/m1/s1 C34H68NO8P 0 Marvin 26.1 7 2026-09-22 +138213 InChIKey DLNRUGDIZLLLEA-JGCGQSQUSA-N Marvin 26.1 7 2026-09-22 +138214 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC C35H70NO8P 0 Marvin 26.1 7 2026-09-22 +138214 InChI InChI=1S/C35H70NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-34(37)41-31-33(44-35(38)28-26-23-13-11-9-7-2)32-43-45(39,40)42-30-29-36(3,4)5/h33H,6-32H2,1-5H3/t33-/m1/s1 C35H70NO8P 0 Marvin 26.1 7 2026-09-22 +138214 InChIKey CLUNFPZKGTYNMF-MGBGTMOVSA-N Marvin 26.1 7 2026-09-22 +138215 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +138215 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-22-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +138215 InChIKey BRNGDJBMPAYDPP-PSXMRANNSA-N Marvin 26.1 7 2026-09-22 +138216 SMILE 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InChI=1S/C39H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40H2,1-2H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-22 +138218 InChIKey YSFFAUPDXKTJMR-DIPNUNPCSA-N Marvin 26.1 7 2026-09-22 +138219 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@@H]21)C(=C)C3 C20H32 0 Marvin 26.1 7 2026-09-22 +138219 InChI InChI=1S/C20H32/c1-14-13-20-10-6-15(14)12-17(20)19(4)9-5-8-18(2,3)16(19)7-11-20/h15-17H,1,5-13H2,2-4H3/t15-,16+,17-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138219 InChIKey LFRRHLVVLXYROS-YQXATGRUSA-N Marvin 26.1 7 2026-09-22 +138220 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC C55H106NO9P -2 Marvin 26.1 7 2026-09-22 +138220 InChI InChI=1S/C55H108NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52H,4-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/t52-/m1/s1 C55H106NO9P -2 Marvin 26.1 7 2026-09-22 +138220 InChIKey WWFQTGZIKSHZIJ-OIVUAWODSA-L Marvin 26.1 7 2026-09-22 +138222 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC C57H108NO9P -2 Marvin 26.1 7 2026-09-22 +138222 InChI InChI=1S/C57H110NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-55(59)58-50-51-65-68(62,63)66-53-54(67-57(61)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)52-64-56(60)48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h25,28,54H,4-24,26-27,29-53H2,1-3H3,(H,58,59)(H,62,63)/p-2/b28-25-/t54-/m1/s1 C57H108NO9P -2 Marvin 26.1 7 2026-09-22 +138222 InChIKey PCUGWEAIXCPPIT-JRTFMWKKSA-L Marvin 26.1 7 2026-09-22 +138223 SMILE C\C(CC[C@@H]1[C@@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +138223 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m1/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +138223 InChIKey ZDGVATANBJCRHY-BVVYIIRBSA-K Marvin 26.1 7 2026-09-22 +138224 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC[C@@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +138224 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +138224 InChIKey IGGWKHQYMAJOHK-QVHQYWGISA-N Marvin 26.1 7 2026-09-22 +138226 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(=C)C=C C25H40 0 Marvin 26.1 7 2026-09-22 +138226 InChI 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InChI=1S/C35H56/c1-10-30(4)18-12-20-32(6)22-14-24-34(8)26-16-28-35(9)27-15-25-33(7)23-13-21-31(5)19-11-17-29(2)3/h10,17,20-21,24-25,28H,1,4,11-16,18-19,22-23,26-27H2,2-3,5-9H3/b31-21+,32-20+,33-25+,34-24+,35-28+ C35H56 0 Marvin 26.1 7 2026-09-22 +138228 InChIKey YNWDINKHLIWBQT-YDTSVZKTSA-N Marvin 26.1 7 2026-09-22 +138232 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +138232 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)9-13-20(21)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19+,20-/m1/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +138232 InChIKey BXBWAHVSCRSIHO-UEHSRLBXSA-K Marvin 26.1 7 2026-09-22 +138233 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]11CC[C@@](C)(O1)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +138233 InChI InChI=1S/C20H34O/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +138233 InChIKey YFIVBYGSVFHTOP-XIHRTOKZSA-N Marvin 26.1 7 2026-09-22 +138234 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)O[C@](C)(CC[C@@H]21)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +138234 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16-,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +138234 InChIKey IGGWKHQYMAJOHK-CZKCSJLSSA-N Marvin 26.1 7 2026-09-22 +138238 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C([*])=C([*])C([*])=[NH+]C1=[*] C9H9N2O7PR4 -1 Marvin 26.1 7 2026-09-22 +138247 SMILE CC(C)C1=C2CCC(=C)[C@@H]3CC[C@@H](C)[C@H]3C[C@]2(C)CC1 C20H32 0 Marvin 26.1 7 2026-09-22 +138247 InChI InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13,15,17-18H,3,6-12H2,1-2,4-5H3/t15-,17+,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138247 InChIKey RROMSRXZXPWQPJ-QEEHTWDDSA-N Marvin 26.1 7 2026-09-22 +138251 SMILE CC(=O)CC(O)C(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-22 +138251 InChI InChI=1S/C6H10O3/c1-4(7)3-6(9)5(2)8/h6,9H,3H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-22 +138251 InChIKey MXGSILCFPNVDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138256 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-22 +138256 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-22 +138256 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +138261 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +138266 SMILE CCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C15H32NO7P 0 Marvin 26.1 7 2026-09-22 +138266 InChI InChI=1S/C15H32NO7P/c1-5-6-7-8-9-15(18)23-14(12-17)13-22-24(19,20)21-11-10-16(2,3)4/h14,17H,5-13H2,1-4H3/t14-/m1/s1 C15H32NO7P 0 Marvin 26.1 7 2026-09-22 +138266 InChIKey XHIJUZNRGPLVKF-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +138267 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C5H12NO6PR2 0 Marvin 26.1 7 2026-09-22 +138268 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +138268 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5+/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +138268 InChIKey YAHZABJORDUQGO-WUJLRWPWSA-J Marvin 26.1 7 2026-09-22 +138269 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC([O-])=O C33H65NO9P -1 Marvin 26.1 7 2026-09-22 +138269 InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/p-1/t31-/m1/s1 C33H65NO9P -1 Marvin 26.1 7 2026-09-22 +138269 InChIKey ZDFOCDTXDPKJKA-WJOKGBTCSA-M Marvin 26.1 7 2026-09-22 +138275 SMILE O=C(Cc1ccccc1)[N-]C1=C(Cc2ccccc2)NC(C=[NH+]1)=C1C=CC(=O)C=C1 C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +138275 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17H,15-16H2,(H2,26,27,28,29,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +138275 InChIKey FIQGECQMUNSCET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138276 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2R2 -2 Marvin 26.1 7 2026-09-22 +138278 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H19N5O20P4R2 -4 Marvin 26.1 7 2026-09-22 +138280 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C15H20N5O13P2R2 -1 Marvin 26.1 7 2026-09-22 +138282 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1O[*] C5H7O7PR2 -2 Marvin 26.1 7 2026-09-22 +138284 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C5H8O4R2 0 Marvin 26.1 7 2026-09-22 +138286 SMILE C[C@H]([NH+](C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H31N4O3R 2 Marvin 26.1 7 2026-09-22 +138288 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O13P3R2 -3 Marvin 26.1 7 2026-09-22 +138290 SMILE CCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138290 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-8-17(37)28(42)58-12-11-31-19(38)9-10-32-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)36-16-35-20-24(30)33-15-34-25(20)36/h15-18,21-23,27,37,39-40H,4-14H2,1-3H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,21-,22-,23+,27-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138290 InChIKey OVBGFRQBFVNBFL-PMDCUQHOSA-I Marvin 26.1 7 2026-09-22 +138292 SMILE CCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138292 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-10-19(39)30(44)60-14-13-33-21(40)11-12-34-28(43)25(42)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-24(55-57(45,46)47)23(41)29(54-20)38-18-37-22-26(32)35-17-36-27(22)38/h17-20,23-25,29,39,41-42H,4-16H2,1-3H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138292 InChIKey PQDFXIRPSAHPRP-DCLPJPSESA-I Marvin 26.1 7 2026-09-22 +138294 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8PR2 0 Marvin 26.1 7 2026-09-22 +138296 SMILE CC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138296 InChI InChI=1S/C26H44N7O18P3S/c1-13(2)17(35)25(39)55-8-7-28-15(34)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(36)24(49-14)33-12-32-16-21(27)30-11-31-22(16)33/h11-14,17-20,24,35-37H,5-10H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,17?,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138296 InChIKey OSGWCUXYFMVTPH-MPVICIIESA-I Marvin 26.1 7 2026-09-22 +138297 SMILE CCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138297 InChI InChI=1S/C38H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(46)37(51)67-21-20-40-28(47)18-19-41-35(50)32(49)38(2,3)23-60-66(57,58)63-65(55,56)59-22-27-31(62-64(52,53)54)30(48)36(61-27)45-25-44-29-33(39)42-24-43-34(29)45/h24-27,30-32,36,46,48-49H,4-23H2,1-3H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138297 InChIKey UORNFJCSMDDBIC-FWWYCUMBSA-I Marvin 26.1 7 2026-09-22 +138298 SMILE CCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138298 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(49)40(54)70-24-23-43-31(50)21-22-44-38(53)35(52)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-34(65-67(55,56)57)33(51)39(64-30)48-28-47-32-36(42)45-27-46-37(32)48/h27-30,33-35,39,49,51-52H,4-26H2,1-3H3,(H,43,50)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138298 InChIKey OABXIFAEJYWYDG-MNCIRMMRSA-I Marvin 26.1 7 2026-09-22 +138299 SMILE CCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138299 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-21(41)32(46)62-16-15-35-23(42)13-14-36-30(45)27(44)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-26(57-59(47,48)49)25(43)31(56-22)40-20-39-24-28(34)37-19-38-29(24)40/h19-22,25-27,31,41,43-44H,4-18H2,1-3H3,(H,35,42)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138299 InChIKey DGCUOCHMLBJZEF-NJLCRHPKSA-I Marvin 26.1 7 2026-09-22 +138300 SMILE CCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138300 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-23(43)34(48)64-18-17-37-25(44)15-16-38-32(47)29(46)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-28(59-61(49,50)51)27(45)33(58-24)42-22-41-26-30(36)39-21-40-31(26)42/h21-24,27-29,33,43,45-46H,4-20H2,1-3H3,(H,37,44)(H,38,47)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,27-,28-,29+,33-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138300 InChIKey FTHAAWMGKVTJIF-UCXPIXOESA-I Marvin 26.1 7 2026-09-22 +138301 SMILE CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +138301 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,10,17-18H,1-2,8-9,11-14H2,3-6H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138301 InChIKey KRSHQVOXPYIJQR-CMKODMSKSA-N Marvin 26.1 7 2026-09-22 +138302 SMILE C\C(C=C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-22 +138302 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138302 InChIKey VJVMMXUPZGOBSN-DIUMXTPXSA-N Marvin 26.1 7 2026-09-22 +138303 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138303 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138303 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-22 +138305 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-22 +138305 InChI InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138305 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-22 +138306 SMILE O[C@@H]([*])C#N C2H2NOR 0 Marvin 26.1 7 2026-09-22 +138307 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O2 0 Marvin 26.1 7 2026-09-22 +138307 InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138307 InChIKey KABSNIWLJXCBGG-OQSIWNGOSA-N Marvin 26.1 7 2026-09-22 +138310 SMILE C[C@@H]1CC[C@]2(C)[C@H](CCC=C2C)[C@@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +138310 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +138310 InChIKey LKJRXYMJDDAXEN-UUMJGGROSA-K Marvin 26.1 7 2026-09-22 +138311 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +138311 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +138311 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-22 +138313 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +138313 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +138313 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-22 +138314 SMILE OSCC=C C3H6OS 0 Marvin 26.1 7 2026-09-22 +138314 InChI InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2 C3H6OS 0 Marvin 26.1 7 2026-09-22 +138314 InChIKey WLHNIAVMSNXYHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138315 SMILE C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O)[N+](C)(C)C C17H33N4O3R 2 Marvin 26.1 7 2026-09-22 +138316 SMILE CN(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O4R 1 Marvin 26.1 7 2026-09-22 +138317 SMILE C[N+](C)(C)[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H33N4O4R 2 Marvin 26.1 7 2026-09-22 +138318 SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3R 2 Marvin 26.1 7 2026-09-22 +138321 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +138322 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O4 -1 Marvin 26.1 7 2026-09-22 +138322 InChI InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-20-19(16-14-18(15-16)25-20)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t16-,17-,18+,19-,20+/m0/s1 C21H33O4 -1 Marvin 26.1 7 2026-09-22 +138322 InChIKey VQUUFWNZZIMDBR-SXNJQZKASA-M Marvin 26.1 7 2026-09-22 +138323 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-22 +138323 InChI InChI=1S/C21H34O5/c1-15(22)7-6-8-17(23)11-12-20-19(16-13-18(14-16)26-20)9-4-2-3-5-10-21(24)25/h2,4,11-12,15-20,22-23H,3,5-10,13-14H2,1H3,(H,24,25)/p-1/b4-2-,12-11+/t15?,16-,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-22 +138323 InChIKey RWKLFZNKJPQWRW-RBHGNWNXSA-M Marvin 26.1 7 2026-09-22 +138324 SMILE CCC(O)CC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](C2)[C@@H]1C\C=C/CCCC([O-])=O C21H33O5 -1 Marvin 26.1 7 2026-09-22 +138324 InChI InChI=1S/C21H34O5/c1-2-16(22)9-10-17(23)11-12-20-19(15-13-18(14-15)26-20)7-5-3-4-6-8-21(24)25/h3,5,11-12,15-20,22-23H,2,4,6-10,13-14H2,1H3,(H,24,25)/p-1/b5-3-,12-11+/t15-,16?,17-,18+,19-,20+/m0/s1 C21H33O5 -1 Marvin 26.1 7 2026-09-22 +138324 InChIKey GQTKTVLOOUFFTJ-QLKVQSEBSA-M Marvin 26.1 7 2026-09-22 +138328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +138328 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +138328 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-22 +138329 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +138329 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +138329 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +138330 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([S-])=O)C([O-])=O C12H11NO10PS -3 Marvin 26.1 7 2026-09-22 +138330 InChI 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CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C(O)[C@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138396 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32?,33-,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138396 InChIKey JZIQDJLBFKTBAK-JWGFFLAFSA-I Marvin 26.1 7 2026-09-22 +138398 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C=CC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138398 InChI 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InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-5,14-16,20-22,26,37-38H,6-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +138404 InChIKey PNNYOOSXZDIZBV-HWYUJMJYSA-I Marvin 26.1 7 2026-09-22 +138405 SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +138406 SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +138407 SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +138410 SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +138411 SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +138413 SMILE CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +138430 SMILE CC\C=C/C[C@@H]1[C@H](CCCCCC([O-])=O)CCC1=O C16H25O3 -1 Marvin 26.1 7 2026-09-22 +138430 InChI InChI=1S/C16H26O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,13-14H,2,4,6-12H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m1/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-22 +138430 InChIKey WIJWBOWLVOOYFR-BDSSXFGHSA-M Marvin 26.1 7 2026-09-22 +138431 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138431 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138431 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-22 +138432 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC([O-])=O)C=CC1=O C16H23O3 -1 Marvin 26.1 7 2026-09-22 +138432 InChI InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1 C16H23O3 -1 Marvin 26.1 7 2026-09-22 +138432 InChIKey SZVNKXCDJUBPQO-DWMAKUKJSA-M Marvin 26.1 7 2026-09-22 +138433 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C=CC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138433 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,13-14,21-24,26,30-32,36,48-49H,4,6,8-12,15-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138433 InChIKey JGHNLAZCRGYSEE-WZGLBKMISA-I Marvin 26.1 7 2026-09-22 +138436 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C16H31O5P -2 Marvin 26.1 7 2026-09-22 +138436 InChI InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2 C16H31O5P -2 Marvin 26.1 7 2026-09-22 +138436 InChIKey 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InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +138588 InChIKey REKYPYSUBKSCAT-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +138589 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C C32H54O 0 Marvin 26.1 7 2026-09-22 +138589 InChI InChI=1S/C32H54O/c1-10-23(21(2)3)12-11-22(4)24-15-19-32(9)26-13-14-27-29(5,6)28(33)17-18-30(27,7)25(26)16-20-31(24,32)8/h10,21-22,24,27-28,33H,11-20H2,1-9H3/b23-10-/t22-,24-,27+,28+,30-,31-,32+/m1/s1 C32H54O 0 Marvin 26.1 7 2026-09-22 +138589 InChIKey XCGCVXQNARNGON-RNBJSANHSA-N Marvin 26.1 7 2026-09-22 +138595 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C8H18N2O5PR2 1 Marvin 26.1 7 2026-09-22 +138596 SMILE CC(=C)[C@H]1CC[C@@](C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +138596 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10-/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +138596 InChIKey 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InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/p-1/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H37O2 -1 Marvin 26.1 7 2026-09-22 +138600 InChIKey FUIUCBAOBOEADA-ZPZIOZIESA-M Marvin 26.1 7 2026-09-22 +138603 SMILE [O-]P([O-])(=O)OCC1=C(C(=O)C[*])C(=O)OC1 C7H6O7PR -2 Marvin 26.1 7 2026-09-22 +138604 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-22 +138604 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-22 +138604 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +138605 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-22 +138605 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 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2026-09-22 +138610 SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +138611 SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +138619 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +138619 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +138619 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-22 +13862 SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-22 +13862 InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-22 +13862 InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +138620 SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +138621 SMILE [O-]P([O-])(=O)OC[C@@H]1COC(=O)[C@H]1C(=O)C[*] C7H8O7PR -2 Marvin 26.1 7 2026-09-22 +138622 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +138623 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +138626 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)C1C\C=C/CCO)C([O-])=O C18H27NO5 -2 Marvin 26.1 7 2026-09-22 +138626 InChI InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14?,17-/m0/s1 C18H27NO5 -2 Marvin 26.1 7 2026-09-22 +138626 InChIKey TXHIPUZLOILIIU-MJYWSMEFSA-L Marvin 26.1 7 2026-09-22 +138627 SMILE CC\C=C/CC1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +138627 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +138627 InChIKey IBZYPBGPOGJMBF-LVJZJYDISA-L Marvin 26.1 7 2026-09-22 +138628 SMILE CCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138628 InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138628 InChIKey AIYBLGFBHQLGMH-MIZDRFBCSA-I Marvin 26.1 7 2026-09-22 +138630 SMILE CCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138630 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-6-15(35)26(40)56-10-9-29-17(36)7-8-30-24(39)21(38)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,35,37-38H,4-12H2,1-3H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138630 InChIKey FWPHMBHGUDAPRV-XGGCCDIMSA-I Marvin 26.1 7 2026-09-22 +138631 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-22 +138631 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-22 +138631 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138632 SMILE CCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138632 InChI InChI=1S/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t20?,21-,24?,25-,26-,27+,31-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138632 InChIKey AJXYXFQWXBHSBR-GISZRNOTSA-I Marvin 26.1 7 2026-09-22 +138633 SMILE CCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138633 InChI InChI=1S/C31H54N7O18P3S/c1-5-6-7-8-9-18(2)22(40)30(44)60-13-12-33-20(39)10-11-34-28(43)25(42)31(3,4)15-53-59(50,51)56-58(48,49)52-14-19-24(55-57(45,46)47)23(41)29(54-19)38-17-37-21-26(32)35-16-36-27(21)38/h16-19,22-25,29,40-42H,5-15H2,1-4H3,(H,33,39)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,19-,22?,23-,24-,25+,29-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138633 InChIKey VKJHFPCCYROAEH-KMIJOLQASA-I Marvin 26.1 7 2026-09-22 +138634 SMILE CCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +138634 InChI InChI=1S/C31H54N7O17P3S/c1-5-6-7-8-9-19(2)14-22(40)59-13-12-33-21(39)10-11-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +138634 InChIKey KWEZYLNBQQYXLW-OUDFDEKCSA-I Marvin 26.1 7 2026-09-22 +138635 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-22 +138635 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-22 +138635 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +138636 SMILE CCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138636 InChI InChI=1S/C34H60N7O18P3S/c1-5-6-7-8-9-10-11-12-21(2)25(43)33(47)63-16-15-36-23(42)13-14-37-31(46)28(45)34(3,4)18-56-62(53,54)59-61(51,52)55-17-22-27(58-60(48,49)50)26(44)32(57-22)41-20-40-24-29(35)38-19-39-30(24)41/h19-22,25-28,32,43-45H,5-18H2,1-4H3,(H,36,42)(H,37,46)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/t21?,22-,25?,26-,27-,28+,32-/m1/s1 C34H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138636 InChIKey QVMHSWYPRSCCHY-ZVRLPPNOSA-I Marvin 26.1 7 2026-09-22 +138637 SMILE CCCCCCCCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +138637 InChI InChI=1S/C34H60N7O17P3S/c1-5-6-7-8-9-10-11-12-22(2)17-25(43)62-16-15-36-24(42)13-14-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t22?,23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +138637 InChIKey IHISIHLMYMTWKU-UZDIFWIKSA-I Marvin 26.1 7 2026-09-22 +138651 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +138654 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138654 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138654 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-22 +138656 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-22 +138656 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +138656 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-22 +138658 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(CO[*])O[*] C21H36O4R2 0 Marvin 26.1 7 2026-09-22 +138661 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C58H107NO11P -3 Marvin 26.1 7 2026-09-22 +138661 InChI InChI=1S/C58H110NO11P/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-56(61)67-50-53(70-57(62)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)51-68-71(65,66)69-52-54(58(63)64)59-55(60)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3/h26,28,53-54H,4-25,27,29-52H2,1-3H3,(H,59,60)(H,63,64)(H,65,66)/p-3/b28-26-/t53-,54+/m1/s1 C58H107NO11P -3 Marvin 26.1 7 2026-09-22 +138661 InChIKey DMBATYOPPCIICJ-YWPJBLNKSA-K Marvin 26.1 7 2026-09-22 +138662 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H](N=C([O-])CCCCCCCCCCCCCCC)C([O-])=O C40H75NO10P -3 Marvin 26.1 7 2026-09-22 +138662 InChI InChI=1S/C40H78NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(44)49-33-36(42)34-50-52(47,48)51-35-37(40(45)46)41-38(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,42H,3-35H2,1-2H3,(H,41,43)(H,45,46)(H,47,48)/p-3/t36-,37+/m1/s1 C40H75NO10P -3 Marvin 26.1 7 2026-09-22 +138662 InChIKey ADVRBBXWUTVFNX-AARKOHAPSA-K Marvin 26.1 7 2026-09-22 +138663 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H108NO8P -2 Marvin 26.1 7 2026-09-22 +138663 InChI InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/p-2/b28-26-,51-47-/t55-/m1/s1 C57H108NO8P -2 Marvin 26.1 7 2026-09-22 +138663 InChIKey UQKONGBTZFNBQX-SFVTZJANSA-L Marvin 26.1 7 2026-09-22 +138664 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-22 +138664 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-22 +138664 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-22 +138676 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-22 +138676 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18-,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-22 +138676 InChIKey WIYYXLSPNGTKOH-IIFYKUDISA-N Marvin 26.1 7 2026-09-22 +138691 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-22 +138691 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20-,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-22 +138691 InChIKey WIYYXLSPNGTKOH-ZAEWJIFQSA-N Marvin 26.1 7 2026-09-22 +1387 SMILE OCC(O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-22 +1387 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 C8H10O4 0 Marvin 26.1 7 2026-09-22 +1387 InChIKey MTVWFVDWRVYDOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138704 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-22 +138704 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26- C34H56O2 0 Marvin 26.1 7 2026-09-22 +138704 InChIKey WIYYXLSPNGTKOH-IRPZNPCQSA-N Marvin 26.1 7 2026-09-22 +138718 SMILE CCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C34H56O2 0 Marvin 26.1 7 2026-09-22 +138718 InChI InChI=1S/C34H56O2/c1-7-8-9-10-11-12-13-14-15-16-17-23-33(35)36-28-26-30(3)21-18-20-29(2)24-25-32-31(4)22-19-27-34(32,5)6/h18,20-21,24-26H,7-17,19,22-23,27-28H2,1-6H3/b21-18+,25-24+,29-20+,30-26+ C34H56O2 0 Marvin 26.1 7 2026-09-22 +138718 InChIKey WIYYXLSPNGTKOH-OGBLRLSYSA-N Marvin 26.1 7 2026-09-22 +138721 SMILE CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC C28H56O2 0 Marvin 26.1 7 2026-09-22 +138721 InChI InChI=1S/C28H56O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-28(29)26-24-22-20-18-16-14-12-10-8-6-4-2/h3-27H2,1-2H3 C28H56O2 0 Marvin 26.1 7 2026-09-22 +138721 InChIKey DZKXJUASMGQEMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +138722 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-22 +138722 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28- C36H60O2 0 Marvin 26.1 7 2026-09-22 +138722 InChIKey VYGQUTWHTHXGQB-ILAPVCSWSA-N Marvin 26.1 7 2026-09-22 +138723 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H69O8P -2 Marvin 26.1 7 2026-09-22 +138723 InChI InChI=1S/C43H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,26,28,32,34,41H,3-4,6,8-10,12,14-16,20,24-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,23-18-,28-26-,34-32-/t41-/m1/s1 C43H69O8P -2 Marvin 26.1 7 2026-09-22 +138723 InChIKey VHSGASDFETVZBV-PYQLHGAXSA-L Marvin 26.1 7 2026-09-22 +138724 SMILE CCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H42O2 0 Marvin 26.1 7 2026-09-22 +138724 InChI InChI=1S/C27H42O2/c1-7-8-9-10-16-26(28)29-21-19-23(3)14-11-13-22(2)17-18-25-24(4)15-12-20-27(25,5)6/h11,13-14,17-19H,7-10,12,15-16,20-21H2,1-6H3/b14-11+,18-17+,22-13+,23-19+ C27H42O2 0 Marvin 26.1 7 2026-09-22 +138724 InChIKey QLFIHDFIMGLXEA-XOEOKOMISA-N Marvin 26.1 7 2026-09-22 +138726 SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])cc([*])c([*])c1[*] C15HO2R9 0 Marvin 26.1 7 2026-09-22 +138730 SMILE COc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H3O3R9 0 Marvin 26.1 7 2026-09-22 +138731 SMILE COc1c([*])c(O)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C16H4O4R8 0 Marvin 26.1 7 2026-09-22 +138732 SMILE COc1c([*])c(OC)c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C17H6O4R8 0 Marvin 26.1 7 2026-09-22 +138733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +138733 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +138733 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-22 +138734 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(CO[*])O[*] C21H40O3R2 0 Marvin 26.1 7 2026-09-22 +138735 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H106O5 0 Marvin 26.1 7 2026-09-22 +138735 InChI InChI=1S/C57H106O5/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-60-53-55(62-57(59)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-61-56(58)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,55H,4-24,31-54H2,1-3H3/b28-25-,29-26-,30-27- C57H106O5 0 Marvin 26.1 7 2026-09-22 +138735 InChIKey CWVUILNZCWRGFS-IUPFWZBJSA-N Marvin 26.1 7 2026-09-22 +138803 SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O7PR2 0 Marvin 26.1 7 2026-09-22 +138808 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +138808 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +138808 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-22 +138809 SMILE O[C@H](CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-22 +138809 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-22 +138809 InChIKey QWHDXIUUXWGQME-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +138842 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138842 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138842 InChIKey MHVCMYOMCROIEL-PQUKDGTCSA-I Marvin 26.1 7 2026-09-22 +138843 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138843 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29-,30?,31?,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +138843 InChIKey URZYEVFFDFMJGU-FNIFKXOHSA-I Marvin 26.1 7 2026-09-22 +138881 SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +138881 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +138881 InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-22 +138897 SMILE [*]c1cc([*])c(c([*])c1)C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O2R10 0 Marvin 26.1 7 2026-09-22 +138919 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +138919 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +138919 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-22 +138936 SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2R2 1 Marvin 26.1 7 2026-09-22 +138942 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2c(O)c1O C20H30O2 0 Marvin 26.1 7 2026-09-22 +138942 InChI InChI=1S/C20H30O2/c1-12(2)14-11-13-7-8-15-19(3,4)9-6-10-20(15,5)16(13)18(22)17(14)21/h11-12,15,21-22H,6-10H2,1-5H3/t15-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +138942 InChIKey MUVSVZOWXAYLSD-YWZLYKJASA-N Marvin 26.1 7 2026-09-22 +138943 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2c(O)c1O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +138943 InChI InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/p-1/t14-,20+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +138943 InChIKey QRYRORQUOLYVBU-VBKZILBWSA-M Marvin 26.1 7 2026-09-22 +138944 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)C[C@H](O)C[C@]3(C)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-22 +138944 InChI InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14-,18-,20+/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +138944 InChIKey PRYXPGFZVGZNBL-ADLFWFRXSA-N Marvin 26.1 7 2026-09-22 +138945 SMILE CC1(C)CC[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138945 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24-,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138945 InChIKey VLRYIIPJIVGFIV-QQSFYHFXSA-N Marvin 26.1 7 2026-09-22 +138946 SMILE CC1(C)CC[C@@]2([C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-22 +138946 InChI InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-22 +138946 InChIKey YKOPWPOFWMYZJZ-FMMUPTMQSA-M Marvin 26.1 7 2026-09-22 +138948 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-22 +138948 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-22 +138948 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +138950 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +138950 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +138950 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +138951 SMILE Oc1c([*])cc([*])c(c1[*])C1([*])Oc2c([*])c([*])c([*])c([*])c2C(=O)C1([*])[*] C15H2O3R10 0 Marvin 26.1 7 2026-09-22 +138955 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C20H30O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,16-18H,1,8-12H2,2-5H3/t13-,16-,17-,18-,20+/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +138969 InChIKey UAILOMMIENLFJQ-HSJLDRMUSA-N Marvin 26.1 7 2026-09-22 +138970 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]3(C)[C@@H]2CC=C1C=C C20H30O2 0 Marvin 26.1 7 2026-09-22 +138970 InChI InChI=1S/C20H30O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-15,17-18,22H,1,8-11H2,2-5H3/t12-,14-,15-,17-,18-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +138970 InChIKey RKUSAVLJYNJIBF-NOZYNBGTSA-N Marvin 26.1 7 2026-09-22 +138971 SMILE CC1(C)CCC[C@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12 C15H26O2 0 Marvin 26.1 7 2026-09-22 +138971 InChI InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1 C15H26O2 0 Marvin 26.1 7 2026-09-22 +138971 InChIKey KUTDAKOPPDXZDV-KCQAQPDRSA-N Marvin 26.1 7 2026-09-22 +138972 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-22 +138972 InChI InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +138972 InChIKey BXJMMHFVUAQJBV-WSZKGZBVSA-N Marvin 26.1 7 2026-09-22 +138973 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O2 0 Marvin 26.1 7 2026-09-22 +138973 InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +138973 InChIKey GBFPAYOKITZRAZ-XALYZVBKSA-N Marvin 26.1 7 2026-09-22 +138974 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H52O4 0 Marvin 26.1 7 2026-09-22 +138974 InChI InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 C30H52O4 0 Marvin 26.1 7 2026-09-22 +138974 InChIKey JLYBBRAAICDTIS-AYEHCKLZSA-N Marvin 26.1 7 2026-09-22 +138975 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C36H62O9 0 Marvin 26.1 7 2026-09-22 +138975 InChI InChI=1S/C36H62O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1 C36H62O9 0 Marvin 26.1 7 2026-09-22 +138975 InChIKey LLZGAVAIPZROOJ-FDWAMWGASA-N Marvin 26.1 7 2026-09-22 +138980 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+]2CC3(COC3)C2)cc1 C25H27N4O5 1 Marvin 26.1 7 2026-09-22 +138980 InChI InChI=1S/C25H26N4O5/c1-31-19-8-4-18(5-9-19)22-26-27-23(34-22)24(30)29-11-21(12-29)33-20-6-2-17(3-7-20)10-28-13-25(14-28)15-32-16-25/h2-9,21H,10-16H2,1H3/p+1 C25H27N4O5 1 Marvin 26.1 7 2026-09-22 +138980 InChIKey BKKPIQPFRAPEAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +139019 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+]2CC(CO)(CO)C2)cc1 C25H29N4O6 1 Marvin 26.1 7 2026-09-22 +139019 InChI InChI=1S/C25H28N4O6/c1-33-19-8-4-18(5-9-19)22-26-27-23(35-22)24(32)29-11-21(12-29)34-20-6-2-17(3-7-20)10-28-13-25(14-28,15-30)16-31/h2-9,21,30-31H,10-16H2,1H3/p+1 C25H29N4O6 1 Marvin 26.1 7 2026-09-22 +139019 InChIKey OTFLAJNTHVWZOG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +139021 SMILE [*]\C=C/[*] C2H2R2 0 Marvin 26.1 7 2026-09-22 +139032 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +139032 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11-,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +139032 InChIKey OINNEUNVOZHBOX-XBQSVVNOSA-K Marvin 26.1 7 2026-09-22 +139048 SMILE OC[C@H](NC([*])=O)[C@H](O)C[*] C5H9NO3R2 0 Marvin 26.1 7 2026-09-22 +139051 SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)[*] C5H9NO4R2 0 Marvin 26.1 7 2026-09-22 +139052 SMILE O[C@H](C[*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO11PR2 -1 Marvin 26.1 7 2026-09-22 +139053 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C11H19NO12PR2 -1 Marvin 26.1 7 2026-09-22 +139065 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16PR2 -1 Marvin 26.1 7 2026-09-22 +139066 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO17PR2 -1 Marvin 26.1 7 2026-09-22 +139069 SMILE [NH3+]CCc1c[nH]c2cccc(O)c12 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +139069 InChI InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +139069 InChIKey FKIRTWDHOWAQGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +139070 SMILE [NH3+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C10H12N2O4P -1 Marvin 26.1 7 2026-09-22 +139070 InChI InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1 C10H12N2O4P -1 Marvin 26.1 7 2026-09-22 +139070 InChIKey IKQGYCWFBVEAKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +139071 SMILE C[NH2+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C11H14N2O4P -1 Marvin 26.1 7 2026-09-22 +139071 InChI InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-22 +139071 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +139072 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +139072 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +139072 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +139073 SMILE [NH3+][C@@H](CCC([O-])=NP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-22 +139073 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-22 +139073 InChIKey SXNYIVOHZKYIJV-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +139075 SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C1=O C10H14N3O6PR2 0 Marvin 26.1 7 2026-09-22 +139090 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2R -2 Marvin 26.1 7 2026-09-22 +139095 SMILE OC1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +139096 SMILE C[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H14N5O5PR2 0 Marvin 26.1 7 2026-09-22 +139104 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H](CCCCCCC)CC([O-])=O C20H37O5 -1 Marvin 26.1 7 2026-09-22 +139104 InChI InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1/t17-,18-/m1/s1 C20H37O5 -1 Marvin 26.1 7 2026-09-22 +139104 InChIKey ZFPAFAWFRTWCSK-QZTJIDSGSA-M Marvin 26.1 7 2026-09-22 +139114 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\[*] C19H27R 0 Marvin 26.1 7 2026-09-22 +139115 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C C19H27R 0 Marvin 26.1 7 2026-09-22 +139120 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C19H27R 0 Marvin 26.1 7 2026-09-22 +139126 SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3RS 0 Marvin 26.1 7 2026-09-22 +139127 SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2RS 0 Marvin 26.1 7 2026-09-22 +139129 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C19H23R 0 Marvin 26.1 7 2026-09-22 +139130 SMILE C\C(=C/[*])\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C19H23R 0 Marvin 26.1 7 2026-09-22 +139140 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC\C=C/CCCCCCCC C42H78NO8 -1 Marvin 26.1 7 2026-09-22 +139140 InChI InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 C42H78NO8 -1 Marvin 26.1 7 2026-09-22 +139140 InChIKey MVGFIPNJBNBHNC-HVFXMTMESA-M Marvin 26.1 7 2026-09-22 +139147 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +139147 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +139147 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-22 +139148 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +139148 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +139148 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-22 +139150 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139150 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-35-39(43)37-51-53(47,48)52-38-40(44)36-50-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139150 InChIKey GNCZTBXGLUHKAP-JOZUOZHYSA-M Marvin 26.1 7 2026-09-22 +139151 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-22 +139151 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-22 +139151 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-22 +139152 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139152 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139152 InChIKey FQQQKGAFQIIGLQ-RXWKEIDKSA-M Marvin 26.1 7 2026-09-22 +139156 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139156 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139156 InChIKey ZCXRIDHJRROVJY-JOZUOZHYSA-M Marvin 26.1 7 2026-09-22 +139157 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139157 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139157 InChIKey UJUVFUFXJONDDC-RXWKEIDKSA-M Marvin 26.1 7 2026-09-22 +139161 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +139161 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +139161 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +139162 SMILE COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1 C19H22O8 0 Marvin 26.1 7 2026-09-22 +139162 InChI InChI=1S/C19H22O8/c1-3-12-13(14(18(23)25-2)10-27-19(12)24)9-17(22)26-7-6-11-4-5-15(20)16(21)8-11/h3-5,8,10,13,19-21,24H,6-7,9H2,1-2H3/b12-3+/t13-,19+/m0/s1 C19H22O8 0 Marvin 26.1 7 2026-09-22 +139162 InChIKey BIWKXNFEOZXNLX-BBHIFXBUSA-N Marvin 26.1 7 2026-09-22 +139164 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-22 +139164 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-22 +139164 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +139171 SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H]([*])OC(=O)C(O)[*])C([O-])=O C10H16N2O6R2 0 Marvin 26.1 7 2026-09-22 +139181 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H35O8 -1 Marvin 26.1 7 2026-09-22 +139181 InChI InChI=1S/C26H36O8/c1-15(11-12-18-17(3)10-7-13-26(18,4)5)8-6-9-16(2)14-19(27)33-25-22(30)20(28)21(29)23(34-25)24(31)32/h6,8-9,11-12,14,20-23,25,28-30H,7,10,13H2,1-5H3,(H,31,32)/p-1/b9-6+,12-11+,15-8+,16-14+/t20-,21-,22+,23-,25+/m0/s1 C26H35O8 -1 Marvin 26.1 7 2026-09-22 +139181 InChIKey MTGFYEHKPMOVNE-NEFMKCFNSA-M Marvin 26.1 7 2026-09-22 +139182 SMILE C\C(\C=C\C1=C(C)C(CCC1(C)C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)=C/C=C/C(/C)=C/C([O-])=O C26H34O9 -2 Marvin 26.1 7 2026-09-22 +139182 InChI InChI=1S/C26H36O9/c1-14(7-6-8-15(2)13-19(27)28)9-10-17-16(3)18(11-12-26(17,4)5)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,18,20-23,25,29-31H,11-12H2,1-5H3,(H,27,28)(H,32,33)/p-2/b8-6+,10-9+,14-7+,15-13+/t18?,20-,21-,22+,23-,25+/m0/s1 C26H34O9 -2 Marvin 26.1 7 2026-09-22 +139182 InChIKey LVCMXFSJTNPFHH-YUJSZCEWSA-L Marvin 26.1 7 2026-09-22 +139183 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +139183 InChI InChI=1S/C20H28O3/c1-15(8-6-9-16(2)14-17(21)22)10-13-20-18(3,4)11-7-12-19(20,5)23-20/h6,8-10,13-14H,7,11-12H2,1-5H3,(H,21,22)/p-1/b9-6+,13-10+,15-8+,16-14+ C20H27O3 -1 Marvin 26.1 7 2026-09-22 +139183 InChIKey KEEHJLBAOLGBJZ-WEDZBJJJSA-M Marvin 26.1 7 2026-09-22 +139184 SMILE C\C(\C=C\C12OC1(C)CCCC2(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H35O9 -1 Marvin 26.1 7 2026-09-22 +139184 InChI InChI=1S/C26H36O9/c1-15(10-13-26-24(3,4)11-7-12-25(26,5)35-26)8-6-9-16(2)14-17(27)33-23-20(30)18(28)19(29)21(34-23)22(31)32/h6,8-10,13-14,18-21,23,28-30H,7,11-12H2,1-5H3,(H,31,32)/p-1/b9-6+,13-10+,15-8+,16-14+/t18-,19-,20+,21-,23+,25?,26?/m0/s1 C26H35O9 -1 Marvin 26.1 7 2026-09-22 +139184 InChIKey BZPOQLONXBJGAZ-WSPRJJCZSA-M Marvin 26.1 7 2026-09-22 +139185 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H33O9 -1 Marvin 26.1 7 2026-09-22 +139185 InChI InChI=1S/C26H34O9/c1-14(9-10-17-16(3)18(27)11-12-26(17,4)5)7-6-8-15(2)13-19(28)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h6-10,13,20-23,25,29-31H,11-12H2,1-5H3,(H,32,33)/p-1/b8-6+,10-9+,14-7+,15-13+/t20-,21-,22+,23-,25+/m0/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-22 +139185 InChIKey SIKFAVWPHMSCBL-QKLNHPSXSA-M Marvin 26.1 7 2026-09-22 +139218 SMILE [O-][N+](=O)C([*])[*] CHNO2R2 0 Marvin 26.1 7 2026-09-22 +139228 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139228 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)51-39(35-43)37-49-53(47,48)50-38-40(36-44)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40-/m1/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-22 +139228 InChIKey ZCXRIDHJRROVJY-VGHPCWFHSA-M Marvin 26.1 7 2026-09-22 +139230 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139230 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23-/m1/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +139230 InChIKey UJUVFUFXJONDDC-XSZXJSRZSA-M Marvin 26.1 7 2026-09-22 +139237 SMILE 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7 2026-09-22 +139269 InChI InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15,18,22,24,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,18+,19-,20-,21-/m0/s1 C21H28O6 0 Marvin 26.1 7 2026-09-22 +139269 InChIKey BCHHPSBWEQCAPG-WTCKOWDJSA-N Marvin 26.1 7 2026-09-22 +139271 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O6 0 Marvin 26.1 7 2026-09-22 +139271 InChI InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 C21H30O6 0 Marvin 26.1 7 2026-09-22 +139271 InChIKey GNFTWPCIRXSCQF-UJXAPRPESA-N Marvin 26.1 7 2026-09-22 +139273 SMILE COc1ccc(\C=C\C(=O)c2c(O)c(CC=C(C)C)c(O)cc2OC)cc1 C22H24O5 0 Marvin 26.1 7 2026-09-22 +139273 InChI 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COC(=O)C1C(=O)c2c(C)c3cc4c([*])c([*])c5cc6c([*])c([*])c7cc8[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)c9c1c2n3[Mg--](n67)([n+]89)[n+]45 C49H58MgN4O5R4 0 Marvin 26.1 7 2026-09-22 +139292 SMILE COC(=O)C1C(=O)c2c(C)c3cc4c([*])c([*])c5cc6c([*])c([*])c7cc8[C@@H](C)[C@H](CCC([O-])=O)c9c1c2n3[Mg--](n67)([n+]89)[n+]45 C29H19MgN4O5R4 -1 Marvin 26.1 7 2026-09-22 +139311 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO C21H32O5 0 Marvin 26.1 7 2026-09-22 +139311 InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1 C21H32O5 0 Marvin 26.1 7 2026-09-22 +139311 InChIKey AWWCEQOCFFQUKS-LCGKLAOVSA-N Marvin 26.1 7 2026-09-22 +139319 SMILE SSSC[C@H]([NH2+][*])C([*])=O C3H6NOR2S3 1 Marvin 26.1 7 2026-09-22 +139321 SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S3 0 Marvin 26.1 7 2026-09-22 +139323 SMILE 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InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-22 +140305 InChIKey ZCOLJUOHXJRHDI-CMWLGVBASA-M Marvin 26.1 7 2026-09-22 +140306 SMILE Oc1ccc(C2=COc3cc([O-])cc(O)c3C2=O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +140306 InChI InChI=1S/C15H10O6/c16-7-1-2-9(11(18)3-7)10-6-21-13-5-8(17)4-12(19)14(13)15(10)20/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +140306 InChIKey GSSOWCUOWLMMRJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +140308 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14R -1 Marvin 26.1 7 2026-09-22 +140309 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C28H43N2O22R -2 Marvin 26.1 7 2026-09-22 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CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +140329 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +140329 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-22 +140330 SMILE C[C@@H](O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +140330 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10+,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +140330 InChIKey YXBSCYMMPXQFDS-LBIZDXDESA-O Marvin 26.1 7 2026-09-22 +140331 SMILE Oc1c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +140332 SMILE COc1c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C16H5O3R9 0 Marvin 26.1 7 2026-09-22 +140347 SMILE [O-]C(=O)C([*])C([*])[NH2+][*] C3H4NO2R3 0 Marvin 26.1 7 2026-09-22 +140349 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-22 +140349 InChI InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-13,16-17,20-21,25-26H,2,4,14-15,18-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-22 +140349 InChIKey NQUUEKCCEOGKDL-XGTWDWJNSA-M Marvin 26.1 7 2026-09-22 +140356 SMILE COc1c([*])c([*])c2C(=O)C(=C([*])Oc2c1[*])c1c([*])c([*])c([*])c([*])c1[*] C16H3O3R9 0 Marvin 26.1 7 2026-09-22 +140357 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@H]1O C16H27N2O13R3 1 Marvin 26.1 7 2026-09-22 +140358 SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +140359 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H11N2O12P2R -2 Marvin 26.1 7 2026-09-22 +140369 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@H]1O C24H40N3O21PR3 0 Marvin 26.1 7 2026-09-22 +140371 SMILE OC[C@H]1O[C@H](O[*]NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C16H26N2O16PR3 -1 Marvin 26.1 7 2026-09-22 +140372 SMILE OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 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[*]c1c([*])c([*])c([C@@H]2CC(=O)c3c([*])c([*])c([*])c([*])c3O2)c([*])c1[*] C15H3O2R9 0 Marvin 26.1 7 2026-09-22 +140379 SMILE OC1OC([*])C(O)C(O)C1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +140380 SMILE OC1C(O)C([*])OC(=O)C1O C5H7O5R 0 Marvin 26.1 7 2026-09-22 +140383 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C20H31O11 -1 Marvin 26.1 7 2026-09-22 +140383 InChI InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-/m1/s1 C20H31O11 -1 Marvin 26.1 7 2026-09-22 +140383 InChIKey REGBMADJTTZONK-KJWHEZOQSA-M Marvin 26.1 7 2026-09-22 +140384 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C16H25O9 -1 Marvin 26.1 7 2026-09-22 +140384 InChI InChI=1S/C16H26O9/c1-9(17)5-14(20)24-11(3)7-16(22)25-12(4)8-15(21)23-10(2)6-13(18)19/h9-12,17H,5-8H2,1-4H3,(H,18,19)/p-1/t9-,10-,11-,12-/m1/s1 C16H25O9 -1 Marvin 26.1 7 2026-09-22 +140384 InChIKey KKXWXOTXCXUUCX-DDHJBXDOSA-M Marvin 26.1 7 2026-09-22 +140385 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O C12H19O7 -1 Marvin 26.1 7 2026-09-22 +140385 InChI InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/p-1/t7-,8-,9-/m1/s1 C12H19O7 -1 Marvin 26.1 7 2026-09-22 +140385 InChIKey CWLWBMWELZSMPG-IWSPIJDZSA-M Marvin 26.1 7 2026-09-22 +140403 SMILE O[C@H](CO\C=C/[*])COP([O-])(=O)OCCNC([*])=O C8H13NO7PR2 -1 Marvin 26.1 7 2026-09-22 +140426 SMILE [O-]c1c(Cl)cc(Cl)cc1Cl C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +140426 InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +140426 InChIKey LINPIYWFGCPVIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +140432 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +140433 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +140433 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +140433 InChIKey JODIKEOQZLFXPK-AVOXIQDMSA-L Marvin 26.1 7 2026-09-22 +140434 SMILE [C-]#[N+]\C=C/c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-22 +140434 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- C11H8N2 0 Marvin 26.1 7 2026-09-22 +140434 InChIKey JQMYMZZLIOIXEO-SREVYHEPSA-N Marvin 26.1 7 2026-09-22 +140439 SMILE CC(C)=CCC\C(C)=C\CC1(\C=C/[N+]#[C-])C=Nc2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-22 +140439 InChI InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+ C21H24N2 0 Marvin 26.1 7 2026-09-22 +140439 InChIKey RDFHTLPPJOQCJA-DATWYKNKSA-N Marvin 26.1 7 2026-09-22 +140440 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +140440 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +140440 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-22 +140441 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +140441 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +140441 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-22 +140442 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-22 +140442 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +140442 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-22 +140444 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +140445 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +140446 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +140451 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C/[*])OC([*])=O C9H12NO8PR3 -1 Marvin 26.1 7 2026-09-22 +140452 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O7P -2 Marvin 26.1 7 2026-09-22 +140452 InChI InChI=1S/C39H75O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,33,35,38H,3-17,19,21-32,34,36-37H2,1-2H3,(H2,41,42,43)/p-2/b20-18-,35-33-/t38-/m1/s1 C39H73O7P -2 Marvin 26.1 7 2026-09-22 +140452 InChIKey ZJGMUQGWZOJOAO-VDWFBKDDSA-L Marvin 26.1 7 2026-09-22 +140454 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PR2S 0 Marvin 26.1 7 2026-09-22 +140455 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +140456 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +140466 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-22 +140466 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-22 +140466 InChIKey PGOYMURMZNDHNS-MYPRUECHSA-M Marvin 26.1 7 2026-09-22 +140467 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-22 +140467 InChI InChI=1S/C30H46O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,18,20-23,32H,8-17H2,1-6H3,(H,33,34)/p-1/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-22 +140467 InChIKey QMHCWDVPABYZMC-MYPRUECHSA-M Marvin 26.1 7 2026-09-22 +140468 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O5 -2 Marvin 26.1 7 2026-09-22 +140468 InChI InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 C30H44O5 -2 Marvin 26.1 7 2026-09-22 +140468 InChIKey PAIBKVQNJKUVCE-JUENUIDLSA-L Marvin 26.1 7 2026-09-22 +140471 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC)OC(=O)CCCCCCC\C=C/C[C@H](O)CCCCCC C57H104O9 0 Marvin 26.1 7 2026-09-22 +140471 InChI InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27-/t51-,52-,53-/m1/s1 C57H104O9 0 Marvin 26.1 7 2026-09-22 +140471 InChIKey ZEMPKEQAKRGZGQ-VBJOUPRGSA-N Marvin 26.1 7 2026-09-22 +140494 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C20H33NO19PR2 -1 Marvin 26.1 7 2026-09-22 +140495 SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C26H40NO25PR2 -2 Marvin 26.1 7 2026-09-22 +140497 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 +140497 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 +140497 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-22 +140498 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 +140498 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 +140498 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-22 +140509 SMILE [NH3+][C@H](Cc1c[nH]c2cc(Cl)ccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +140509 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +140509 InChIKey FICLVQOYKYBXFN-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +140525 SMILE CCCCCC[C@H](O)C\C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C[C@@H](O)CCCCCC C39H72O7 0 Marvin 26.1 7 2026-09-22 +140525 InChI InChI=1S/C39H72O7/c1-3-5-7-21-27-35(41)29-23-17-13-9-11-15-19-25-31-38(43)45-34-37(33-40)46-39(44)32-26-20-16-12-10-14-18-24-30-36(42)28-22-8-6-4-2/h17-18,23-24,35-37,40-42H,3-16,19-22,25-34H2,1-2H3/b23-17+,24-18-/t35-,36-,37-/m0/s1 C39H72O7 0 Marvin 26.1 7 2026-09-22 +140525 InChIKey IZAGFRITZBFHFI-TUAYVKMKSA-N Marvin 26.1 7 2026-09-22 +140526 SMILE CCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC C15H28O5 0 Marvin 26.1 7 2026-09-22 +140526 InChI 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InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +140637 InChIKey DDGZATCAACOBPH-NAUAOZFASA-I Marvin 26.1 7 2026-09-22 +140638 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +140638 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +140638 InChIKey WTSQHJYZDLRRNB-ALVMJZEASA-I Marvin 26.1 7 2026-09-22 +140639 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)cc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +140639 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +140639 InChIKey KGYNXBHEANIYOS-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +140640 SMILE COc1cc(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +140640 InChI InChI=1S/C31H46N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4,6,12,15-16,20,24-26,30,39,42-43H,5,7-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +140640 InChIKey JUUQGRDBWMTHDA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +140641 SMILE [NH3+]C(CO)CO\C=C\[C@H]([NH3+])C([O-])=O C7H15N2O4 1 Marvin 26.1 7 2026-09-22 +140641 InChI InChI=1S/C7H14N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h1-2,5-6,10H,3-4,8-9H2,(H,11,12)/p+1/b2-1+/t5?,6-/m0/s1 C7H15N2O4 1 Marvin 26.1 7 2026-09-22 +140641 InChIKey SLUXPOIDTZWGCG-YGLUVCJFSA-O Marvin 26.1 7 2026-09-22 +140642 SMILE [NH3+]C(CO)COCC[C@H]([NH3+])C([O-])=O C7H17N2O4 1 Marvin 26.1 7 2026-09-22 +140642 InChI InChI=1S/C7H16N2O4/c8-5(3-10)4-13-2-1-6(9)7(11)12/h5-6,10H,1-4,8-9H2,(H,11,12)/p+1/t5?,6-/m0/s1 C7H17N2O4 1 Marvin 26.1 7 2026-09-22 +140642 InChIKey AMWXKTONOZFJHL-GDVGLLTNSA-O Marvin 26.1 7 2026-09-22 +140647 SMILE Oc1ccc(C[C@H]([N+]#[C-])C([O-])=O)cc1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +140647 InChI InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/p-1/t9-/m0/s1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +140647 InChIKey YAVJAMZLLTZAJX-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +140648 SMILE Oc1ccc(\C=C(\[N+]#[C-])C([O-])=O)cc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +140648 InChI InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+ C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +140648 InChIKey FGAAMKTYLMBGNP-RMKNXTFCSA-M Marvin 26.1 7 2026-09-22 +140650 SMILE Oc1ccc(\C=C\[N+]#[C-])cc1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +140650 InChI InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ C9H7NO 0 Marvin 26.1 7 2026-09-22 +140650 InChIKey DPQRSJXKWWAJGK-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +140652 SMILE 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VLRYIIPJIVGFIV-PXCMFJNASA-N Marvin 26.1 7 2026-09-22 +140656 SMILE [NH3+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H11NO5R3S 1 Marvin 26.1 7 2026-09-22 +140657 SMILE [*]C(=O)N[C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C9H9NO6R4S 0 Marvin 26.1 7 2026-09-22 +140658 SMILE [*][NH2+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H10NO5R4S 1 Marvin 26.1 7 2026-09-22 +140660 SMILE OC[C@H](COP([O-])(=O)O[*])OC([*])=O C4H6O7PR2 -1 Marvin 26.1 7 2026-09-22 +140662 SMILE CC(=O)c1c(O)cc(O)c(C(C)=O)c1O C10H10O5 0 Marvin 26.1 7 2026-09-22 +140662 InChI InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 C10H10O5 0 Marvin 26.1 7 2026-09-22 +140662 InChIKey PIFFQYJYNWXNGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +140663 SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H]([*])OC([*])=O)C([O-])=O C9H14N2O5R2 0 Marvin 26.1 7 2026-09-22 +140664 SMILE [O-]S(=O)(=O)SSSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S4 0 Marvin 26.1 7 2026-09-22 +140675 SMILE OC([*])CC([*])=O C3H4O2R2 0 Marvin 26.1 7 2026-09-22 +140676 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +140676 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O3 0 Marvin 26.1 7 2026-09-22 +140676 InChIKey ITSJHBXHRYIFLX-DKLMTRRASA-N Marvin 26.1 7 2026-09-22 +140677 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +140677 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O 0 Marvin 26.1 7 2026-09-22 +140677 InChIKey JCRCKXUPYKELBT-QQGJMDNJSA-N Marvin 26.1 7 2026-09-22 +140678 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +140678 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)40(41,42)29-28-39(37,9)10/h11-14,16-21,23-26,41-42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +140678 InChIKey NMQZISAUULLQSP-QQGJMDNJSA-N Marvin 26.1 7 2026-09-22 +140691 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C36H60N2O28R2 0 Marvin 26.1 7 2026-09-22 +140699 SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-22 +140699 InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-22 +140699 InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +140702 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C44H73N3O33R2 0 Marvin 26.1 7 2026-09-22 +140743 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C28H47NO23R2 0 Marvin 26.1 7 2026-09-22 +140750 SMILE [O-]C1=[NH+][C@@H](C([O-])=N1)c1ccccc1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +140750 InChI InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)/p-1/t7-/m1/s1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +140750 InChIKey NXQJDVBMMRCKQG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +140758 SMILE [O-]C(=[NH2+])N[C@@H](C([O-])=O)c1ccccc1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +140758 InChI InChI=1S/C9H10N2O3/c10-9(14)11-7(8(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,12,13)(H3,10,11,14)/p-1/t7-/m1/s1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +140758 InChIKey GIOUOHDKHHZWIQ-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +140764 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +140785 SMILE [N+]12=C3[C@H](C(C)(C)C1=CC1=[N+]4C([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)=C(C)C1=[N+]5[C@]([C@H]6[C@H](CC(N)=O)[C@]7(C)C(N6[Co-3]245([n+]2c4c(cc(C)c(C)c4)n([C@H]4O[C@H](CO)[C@@H](OP([O-])(O[C@H](C)CNC(CC7)=O)=O)[C@H]4O)c2)[*])=C3C)(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)CCC(N)=O C62H88CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +140981 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O 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InChI InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +141003 InChIKey VBIRCRCPHNUJAS-AFHBHXEDSA-N Marvin 26.1 7 2026-09-22 +141004 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-22 +141004 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-22 +141004 InChIKey IGSYEZFZPOZFNC-LKIWRGPLSA-L Marvin 26.1 7 2026-09-22 +141013 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-22 +141013 InChI 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InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16+/t13-,14-,15-,20-,21-,22+,25+,26+/m1/s1 C26H32NO9 -1 Marvin 26.1 7 2026-09-22 +141049 InChIKey DTURANKMSHIDDI-GMYASLLUSA-M Marvin 26.1 7 2026-09-22 +141050 SMILE Oc1nc([O-])c2ncnnc2n1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-22 +141050 InChI InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)/p-1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-22 +141050 InChIKey IDJLTUNWTSUIHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +141052 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +141053 SMILE [O-]P([O-])(=O)OCC(=O)COC(=O)CC([*])=O C6H6O8PR -2 Marvin 26.1 7 2026-09-22 +141054 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C=O C12H16O2 0 Marvin 26.1 7 2026-09-22 +141054 InChI 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InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13+,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +141069 InChIKey DDWGQQADOIMFOI-TYENRRDNSA-K Marvin 26.1 7 2026-09-22 +141108 SMILE C[C@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-22 +141108 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1 C8H12N 1 Marvin 26.1 7 2026-09-22 +141108 InChIKey RQEUFEKYXDPUSK-ZETCQYMHSA-O Marvin 26.1 7 2026-09-22 +141109 SMILE C[C@H](N=C(C)O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +141109 InChI InChI=1S/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)/t8-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +141109 InChIKey PAVMRYVMZLANOQ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +141111 SMILE C[C@@H](N=C(C)O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +141111 InChI InChI=1S/C10H13NO/c1-8(11-9(2)12)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,11,12)/t8-/m1/s1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +141111 InChIKey PAVMRYVMZLANOQ-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +141112 SMILE C[C@@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-22 +141112 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m1/s1 C8H12N 1 Marvin 26.1 7 2026-09-22 +141112 InChIKey RQEUFEKYXDPUSK-SSDOTTSWSA-O Marvin 26.1 7 2026-09-22 +141127 SMILE CC(C)=CCC\C(C)=C\C[C@]12C[C@H](N([*])[C@H]1Nc1ccccc21)C([*])=O C21H26N2OR2 0 Marvin 26.1 7 2026-09-22 +141128 SMILE CC(=O)OC[C@H]([NH2+][*])C([*])=O C5H8NO3R2 1 Marvin 26.1 7 2026-09-22 +141129 SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C20H39N2O2R2 1 Marvin 26.1 7 2026-09-22 +141131 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 +141140 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +141211 InChIKey DBXBTMSZEOQQDU-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +141212 SMILE C[C@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +141212 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +141212 InChIKey VOKUMXABRRXHAR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +141215 SMILE OC[C@@]1(O)COC(O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +141215 InChI InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4?,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +141215 InChIKey ASNHGEVAWNWCRQ-LJJLCWGRSA-N Marvin 26.1 7 2026-09-22 +141216 SMILE OC[C@@]1(O)COC(=O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +141216 InChI InChI=1S/C5H8O5/c6-1-5(9)2-10-4(8)3(5)7/h3,6-7,9H,1-2H2/t3-,5+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +141216 InChIKey MTSAHRPUAGVYCZ-WVZVXSGGSA-N Marvin 26.1 7 2026-09-22 +141283 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-22 +141283 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ C15H26O 0 Marvin 26.1 7 2026-09-22 +141283 InChIKey FQTLCLSUCSAZDY-SDNWHVSQSA-N Marvin 26.1 7 2026-09-22 +141318 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H](CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +141318 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h5,9,13-14,16H,3-4,6-8H2,1-2H3,(H,17,18)/p-1/b10-5+,11-9+/t13-,14+/m0/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +141318 InChIKey DCBBYKNERJKYSH-AHNJNIBGSA-M Marvin 26.1 7 2026-09-22 +141348 SMILE OCC(=O)C(O)(CO)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +141348 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h6-8,10H,1-3H2 C5H10O5 0 Marvin 26.1 7 2026-09-22 +141348 InChIKey KNWXMEXZFWGIPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +141349 SMILE COc1c(Cl)ccc(Cl)c1C([O-])=O C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +141349 InChI InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +141349 InChIKey IWEDIXLBFLAXBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +141350 SMILE Oc1c(Cl)ccc(Cl)c1C([O-])=O C7H3Cl2O3 -1 Marvin 26.1 7 2026-09-22 +141350 InChI InChI=1S/C7H4Cl2O3/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2,10H,(H,11,12)/p-1 C7H3Cl2O3 -1 Marvin 26.1 7 2026-09-22 +141350 InChIKey FKIKPQHMWFZFEB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +141351 SMILE OCC(=O)C(O)(CO)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +141351 InChI InChI=1S/C5H11O8P/c6-1-4(8)5(9,2-7)3-13-14(10,11)12/h6-7,9H,1-3H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +141351 InChIKey ICOBPPWZFJRDGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +141352 SMILE OCC(O)(CO)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +141352 InChI InChI=1S/C5H10O6/c6-1-5(11,2-7)3(8)4(9)10/h3,6-8,11H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +141352 InChIKey WCFGGAKDAXZIAM-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +141353 SMILE OCC(=O)C(O)(CO)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C16H12O8 -2 Marvin 26.1 7 2026-09-22 +141401 InChIKey QGCWGSXMGCSFDM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +141402 SMILE COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O C15H10O8 -2 Marvin 26.1 7 2026-09-22 +141402 InChI InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C15H10O8 -2 Marvin 26.1 7 2026-09-22 +141402 InChIKey IOAGJFSRYOGIAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +141413 SMILE CN(C=O)\C=C1\C[C@H](O)OC1=O C7H9NO4 0 Marvin 26.1 7 2026-09-22 +141413 InChI InChI=1S/C7H9NO4/c1-8(4-9)3-5-2-6(10)12-7(5)11/h3-4,6,10H,2H2,1H3/b5-3-/t6-/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-22 +141413 InChIKey CKZDQHXHGRMYBG-CWVDAHFDSA-N Marvin 26.1 7 2026-09-22 +141414 SMILE CN(C=O)\C=C(/CC([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-22 +141414 InChI InChI=1S/C7H9NO5/c1-8(4-9)3-5(7(12)13)2-6(10)11/h3-4H,2H2,1H3,(H,10,11)(H,12,13)/p-2/b5-3+ C7H7NO5 -2 Marvin 26.1 7 2026-09-22 +141414 InChIKey KAJVKDPSEUVDTF-HWKANZROSA-L Marvin 26.1 7 2026-09-22 +141434 SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]1O C9H16O8R2 0 Marvin 26.1 7 2026-09-22 +141453 SMILE NC1=NC(=S)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C9H11N3O6PR2S -1 Marvin 26.1 7 2026-09-22 +141466 SMILE CSCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +141466 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +141466 InChIKey JQZPXWYLEQDBGH-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +141467 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +141467 InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +141467 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +141468 SMILE CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-22 +141468 InChI InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-22 +141468 InChIKey JNHSMKPVSPHKIJ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +141483 SMILE OC1(CCC([O-])=N1)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +141483 InChI InChI=1S/C5H7NO4/c7-3-1-2-5(10,6-3)4(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +141483 InChIKey XWXRVFUXLXYGHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +141486 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +141486 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m0/s1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +141486 InChIKey QHGUCRYDKWKLMG-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +141490 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +141490 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +141490 InChIKey UJUVFUFXJONDDC-SNZQZGEVSA-M Marvin 26.1 7 2026-09-22 +141492 SMILE [NH3+]CCC[C@H](O)[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +141495 SMILE [NH3+]CCC(O)C[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +141499 SMILE C[N+](C)(C)CCC[C@H](O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +141499 InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7-,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +141499 InChIKey ZRJHLGYVUCPZNH-YUMQZZPRSA-O Marvin 26.1 7 2026-09-22 +141553 SMILE OC(NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N4O3R2 2 Marvin 26.1 7 2026-09-22 +141554 SMILE OC([NH2+]CCCC[C@H]([NH2+][*])C([*])=O)C=O C8H16N2O3R2 2 Marvin 26.1 7 2026-09-22 +141555 SMILE OC(SC[C@H]([NH2+][*])C([*])=O)C=O C5H8NO3R2S 1 Marvin 26.1 7 2026-09-22 +141569 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)c2n1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-22 +141569 InChI InChI=1S/C13H20N5O15P3/c1-5(19)11(21)16-13-15-10-9(12(22)17-13)14-4-18(10)8-2-6(20)7(31-8)3-30-35(26,27)33-36(28,29)32-34(23,24)25/h4,6-8,11,20-21H,2-3H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H2,15,16,17,22)/p-4/t6-,7+,8+,11?/m0/s1 C13H16N5O15P3 -4 Marvin 26.1 7 2026-09-22 +141569 InChIKey FKQDKVFTNVVOIH-STAMCERTSA-J Marvin 26.1 7 2026-09-22 +141570 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +141570 InChI InChI=1S/C13H20N5O16P3/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(32-12)2-31-36(27,28)34-37(29,30)33-35(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H,29,30)(H2,24,25,26)(H2,15,16,17,23)/p-4/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +141570 InChIKey FWHMENQXRRHGQH-OOPGLKBPSA-J Marvin 26.1 7 2026-09-22 +141571 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-22 +141571 InChI InChI=1S/C12H17N5O16P3/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(31-11)2-30-35(26,27)33-36(28,29)32-34(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H5-,14,15,16,22,23,24,25,26,27,28,29)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H14N5O16P3 -4 Marvin 26.1 7 2026-09-22 +141571 InChIKey DKUGCQQLALSZGT-VXSOYKKHSA-K Marvin 26.1 7 2026-09-22 +141572 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O2)C([O-])=N1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +141572 InChI InChI=1S/C12H17N5O15P3/c18-2-7(20)14-12-15-10-9(11(21)16-12)13-4-17(10)8-1-5(19)6(30-8)3-29-34(25,26)32-35(27,28)31-33(22,23)24/h2,4-8,19-20H,1,3H2,(H5-,14,15,16,21,22,23,24,25,26,27,28)/q-1/p-3/t5-,6+,7?,8+/m0/s1 C12H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +141572 InChIKey NWGVZNOHRODXIB-CZLDRYSHSA-K Marvin 26.1 7 2026-09-22 +141573 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-22 +141573 InChI InChI=1S/C13H19N5O13P2/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(30-12)2-29-33(27,28)31-32(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H,27,28)(H2,24,25,26)(H2,15,16,17,23)/p-3/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-22 +141573 InChIKey DBIZLPJAHXOSTG-OOPGLKBPSA-K Marvin 26.1 7 2026-09-22 +141574 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-22 +141574 InChI InChI=1S/C12H16N5O13P2/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(29-11)2-28-32(26,27)30-31(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H4-,14,15,16,22,23,24,25,26,27)/q-1/p-3/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O13P2 -4 Marvin 26.1 7 2026-09-22 +141574 InChIKey SWCGRQUJRVLCRO-VXSOYKKHSA-K Marvin 26.1 7 2026-09-22 +141575 SMILE CC(=O)C(O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2n1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-22 +141575 InChI InChI=1S/C13H18N5O10P/c1-4(19)10(22)16-13-15-9-6(11(23)17-13)14-3-18(9)12-8(21)7(20)5(28-12)2-27-29(24,25)26/h3,5,7-8,10,12,20-22H,2H2,1H3,(H2,24,25,26)(H2,15,16,17,23)/p-2/t5-,7-,8-,10?,12-/m1/s1 C13H16N5O10P -2 Marvin 26.1 7 2026-09-22 +141575 InChIKey RHIXZSUZFPBGGL-OOPGLKBPSA-L Marvin 26.1 7 2026-09-22 +141576 SMILE OC(C=O)[NH+]=C1[N-]c2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=N1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-22 +141576 InChI InChI=1S/C12H15N5O10P/c18-1-5(19)14-12-15-9-6(10(22)16-12)13-3-17(9)11-8(21)7(20)4(27-11)2-26-28(23,24)25/h1,3-5,7-8,11,19-21H,2H2,(H3-,14,15,16,22,23,24,25)/q-1/p-2/t4-,5?,7-,8-,11-/m1/s1 C12H13N5O10P -3 Marvin 26.1 7 2026-09-22 +141576 InChIKey TXEZMHCSNXLHPX-VXSOYKKHSA-L Marvin 26.1 7 2026-09-22 +141578 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1 C13H15N5O8PR2 -1 Marvin 26.1 7 2026-09-22 +141579 SMILE OC(NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1)C=O C12H13N5O8PR2 -1 Marvin 26.1 7 2026-09-22 +141580 SMILE CC(=O)C(O)NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C13H15N5O9PR2 -1 Marvin 26.1 7 2026-09-22 +141581 SMILE OC(NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1)C=O C12H13N5O9PR2 -1 Marvin 26.1 7 2026-09-22 +141582 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-22 +141582 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-22 +141582 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +141583 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-22 +141583 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-22 +141583 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-22 +141584 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-22 +141584 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-22 +141584 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +141602 SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9R -2 Marvin 26.1 7 2026-09-22 +141603 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9R -2 Marvin 26.1 7 2026-09-22 +141604 SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10R -3 Marvin 26.1 7 2026-09-22 +141606 SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10R -3 Marvin 26.1 7 2026-09-22 +141607 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C6H8N3O3R4 1 Marvin 26.1 7 2026-09-22 +141608 SMILE CC(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C8H9N3O4R4 0 Marvin 26.1 7 2026-09-22 +141609 SMILE Cc1ccc(C(=O)C[C@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +141609 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +141609 InChIKey BHPWCYYINLFUDE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +141610 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +141610 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +141610 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +141611 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +141611 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +141611 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +141612 SMILE [NH3+]C[C@H](O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-22 +141612 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)/t2-/m1/s1 C2H8NO4P 0 Marvin 26.1 7 2026-09-22 +141612 InChIKey RTTXIBKRJFIBBG-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +141613 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +141613 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +141613 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-22 +141614 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +141614 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +141614 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-22 +141633 SMILE COc1ccc2C[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO5 1 Marvin 26.1 7 2026-09-22 +141633 InChI InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-22 +141633 InChIKey FJOUYKHTSXWRMH-UEDXYCIISA-O Marvin 26.1 7 2026-09-22 +141639 SMILE COc1ccc2[C@H](O)[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO6 1 Marvin 26.1 7 2026-09-22 +141639 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 C21H24NO6 1 Marvin 26.1 7 2026-09-22 +141639 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O Marvin 26.1 7 2026-09-22 +141640 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)Cc2c1OC)cc1OCOc1c4O C23H26NO7 1 Marvin 26.1 7 2026-09-22 +141640 InChI InChI=1S/C23H25NO7/c1-12(25)31-22-14-5-6-16(27-3)21(28-4)15(14)10-24(2)8-7-13-9-17-23(30-11-29-17)20(26)18(13)19(22)24/h5-6,9,19,22H,7-8,10-11H2,1-4H3/p+1/t19-,22+,24?/m1/s1 C23H26NO7 1 Marvin 26.1 7 2026-09-22 +141640 InChIKey UNFCTLFLKCGAOK-LOMQJKJHSA-O Marvin 26.1 7 2026-09-22 +141642 SMILE COc1ccc2[C@H](OC(C)=O)[C@H]3c4c(CC[N+]3(C)C(O)c2c1OC)cc1OCOc1c4O C23H26NO8 1 Marvin 26.1 7 2026-09-22 +141642 InChI InChI=1S/C23H25NO8/c1-11(25)32-20-13-5-6-14(28-3)21(29-4)17(13)23(27)24(2)8-7-12-9-15-22(31-10-30-15)19(26)16(12)18(20)24/h5-6,9,18,20,23,27H,7-8,10H2,1-4H3/p+1/t18-,20+,23?,24?/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-22 +141642 InChIKey ZMVJJIWEZXWPAJ-DIOGXUQJSA-O Marvin 26.1 7 2026-09-22 +141643 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(O)c23)c(C=O)c1OC C23H26NO8 1 Marvin 26.1 7 2026-09-22 +141643 InChI InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/p+1/t19-,22+/m1/s1 C23H26NO8 1 Marvin 26.1 7 2026-09-22 +141643 InChIKey XKBBRFAPWMBHPG-KNQAVFIVSA-O Marvin 26.1 7 2026-09-22 +141645 SMILE COc1ccc([C@H](OC(C)=O)[C@@H]2[NH+](C)CCc3cc4OCOc4c(OC)c23)c(C=O)c1OC C24H28NO8 1 Marvin 26.1 7 2026-09-22 +141645 InChI InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3/p+1/t20-,22+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-22 +141645 InChIKey JUUOWVIBIPDOSQ-IRLDBZIGSA-O Marvin 26.1 7 2026-09-22 +141667 SMILE COc1ccc2[C@H](OC(O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(OC)c12 C22H26NO7 1 Marvin 26.1 7 2026-09-22 +141667 InChI InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/p+1/t17-,18+,22?/m1/s1 C22H26NO7 1 Marvin 26.1 7 2026-09-22 +141667 InChIKey TZNFGVJRQISOHK-HVHHGIHYSA-O Marvin 26.1 7 2026-09-22 +141668 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C=O C9H12NO2 1 Marvin 26.1 7 2026-09-22 +141668 InChI InChI=1S/C9H11NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,6,8,12H,5,10H2/p+1/t8-/m0/s1 C9H12NO2 1 Marvin 26.1 7 2026-09-22 +141668 InChIKey DXGAIOIQACHYRK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +141669 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +141669 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +141669 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-22 +141700 SMILE COc1cccc(O)c1O C7H8O3 0 Marvin 26.1 7 2026-09-22 +141700 InChI InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-22 +141700 InChIKey LPYUENQFPVNPHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +141701 SMILE CCOc1ccccc1O C8H10O2 0 Marvin 26.1 7 2026-09-22 +141701 InChI InChI=1S/C8H10O2/c1-2-10-8-6-4-3-5-7(8)9/h3-6,9H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +141701 InChIKey MOEFFSWKSMRFRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +141702 SMILE COc1ccccc1C C8H10O 0 Marvin 26.1 7 2026-09-22 +141702 InChI InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +141702 InChIKey DTFKRVXLBCAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +141763 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-22 +141763 InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-22 +141763 InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-22 +141772 SMILE CCCCCCCCCCC(O)C([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +141772 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +141772 InChIKey YDZIJQXINJLRLL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +141780 SMILE CCCCCCCCCC(O)C(O)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-22 +141780 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10(13)11(14)12(15)16/h10-11,13-14H,2-9H2,1H3,(H,15,16)/p-1 C12H23O4 -1 Marvin 26.1 7 2026-09-22 +141780 InChIKey JJIJQULYODNGKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +141790 SMILE CC(O)(C(CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +141790 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +141790 InChIKey HHKPKXCSHMJWCF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +141808 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +141808 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +141808 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-22 +141820 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H](O)C3=C)C1)C1CO1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +141820 InChI InChI=1S/C20H32O2/c1-13-15(21)5-6-16-19(13,3)8-7-14-11-18(2,17-12-22-17)9-10-20(14,16)4/h14-17,21H,1,5-12H2,2-4H3/t14-,15+,16-,17?,18+,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +141820 InChIKey JPGKQPWEFBWKDM-XVMBTQODSA-N Marvin 26.1 7 2026-09-22 +141821 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C1CO1 C20H32O 0 Marvin 26.1 7 2026-09-22 +141821 InChI InChI=1S/C20H32O/c1-14-6-5-7-16-19(14,3)9-8-15-12-18(2,17-13-21-17)10-11-20(15,16)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17?,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +141821 InChIKey MDUIQYUVECBDRX-LBNFNQNDSA-N Marvin 26.1 7 2026-09-22 +141822 SMILE C[C@@]1(CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CCCC3=C)C1)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +141822 InChI InChI=1S/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16-,17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +141822 InChIKey GHYZJFFJSPZRIU-OUUBHVDSSA-N Marvin 26.1 7 2026-09-22 +141842 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +141842 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-26(58-30-21(47)17(43)14(40)8(2-34)53-30)15(41)9(3-35)52-29(13)59-27-16(42)10(4-36)54-32(23(27)49)57-25-12(6-38)55-31(22(48)19(25)45)56-24-11(5-37)51-28(50)20(46)18(24)44/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,25+,26-,27+,28?,29+,30+,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +141842 InChIKey UPMYJLDHPCCTMK-RBZMJFMESA-M Marvin 26.1 7 2026-09-22 +141843 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +141847 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@H]2O)C(=O)N1 C15H18N5O14P2R2 -3 Marvin 26.1 7 2026-09-22 +141850 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(CO)=CC1 C15H24O 0 Marvin 26.1 7 2026-09-22 +141850 InChI InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3/t13-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +141850 InChIKey TWLSWZMXZCBDMX-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +141851 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(C=O)=CC1 C15H22O 0 Marvin 26.1 7 2026-09-22 +141851 InChI InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +141851 InChIKey FITVEUXUZLYLPG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +141852 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(=CC1)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +141852 InChI InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/p-1/t11-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +141852 InChIKey IQKSHFZTCNUYOT-LLVKDONJSA-M Marvin 26.1 7 2026-09-22 +141855 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C10H15O19P4R3 -4 Marvin 26.1 7 2026-09-22 +141856 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)[C@H]1O[*] C10H14O13P2R3 -3 Marvin 26.1 7 2026-09-22 +141988 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2CO C10H16O3 0 Marvin 26.1 7 2026-09-22 +141988 InChI InChI=1S/C10H16O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h5-6,8-12H,2-4H2,1H3/t6-,8+,9+,10+/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +141988 InChIKey HNINLNSOSQUTPL-JZKKDOLYSA-N Marvin 26.1 7 2026-09-22 +141989 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-22 +141989 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-22 +141989 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-22 +141992 SMILE OC1(Oc2c([*])c([*])c([*])c([*])c2C(=O)C1[*])c1c([*])c([*])c([*])c([*])c1[*] C15H2O3R10 0 Marvin 26.1 7 2026-09-22 +141994 SMILE Oc1ccc(cc1)[C@]1(O)CC(=O)c2c(O)cc(O)cc2O1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +141994 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +141994 InChIKey NFENYLPEYDNIMO-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +141995 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +141995 InChI InChI=1S/C15H12O7/c16-8-4-11(19)14-12(20)6-15(21,22-13(14)5-8)7-1-2-9(17)10(18)3-7/h1-5,16-19,21H,6H2/t15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +141995 InChIKey WBHCYFXEVWJBEE-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +141996 SMILE Oc1cc(O)c2C(=O)C[C@](O)(Oc2c1)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +141996 InChI InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2/t15-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +141996 InChIKey KRSTWHCNVMDXQW-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +142019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H56O8PR2 -1 Marvin 26.1 7 2026-09-22 +142020 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C30H54O8PR2 -1 Marvin 26.1 7 2026-09-22 +142021 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H52O8PR2 -1 Marvin 26.1 7 2026-09-22 +142022 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[*])OC([*])=O C28H50O8PR2 -1 Marvin 26.1 7 2026-09-22 +142039 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H54N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +142043 SMILE C[C@@H]1C[C@@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +142043 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +142043 InChIKey GFNWRKNVTHDNPV-GBOPCIDUSA-N Marvin 26.1 7 2026-09-22 +142045 SMILE C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +142045 InChI InChI=1S/C18H30O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h6-7,12-17,19-20H,2-5,8-11H2,1H3,(H,21,22)/p-1/t12-,13+,14+,15+,16-,17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +142045 InChIKey SCRFTRABHSKSMO-MDOLAMBHSA-M Marvin 26.1 7 2026-09-22 +142046 SMILE C[C@H]1[C@H](O)C=C2CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H29O5 -1 Marvin 26.1 7 2026-09-22 +142046 InChI InChI=1S/C18H30O5/c1-11-15(7-6-13(19)9-14(20)10-18(22)23)16-5-3-2-4-12(16)8-17(11)21/h8,11,13-17,19-21H,2-7,9-10H2,1H3,(H,22,23)/p-1/t11-,13-,14-,15+,16+,17-/m1/s1 C18H29O5 -1 Marvin 26.1 7 2026-09-22 +142046 InChIKey XURYLQWHJLNCFX-RLVGIJBXSA-M Marvin 26.1 7 2026-09-22 +142047 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H27O4 -1 Marvin 26.1 7 2026-09-22 +142047 InChI InChI=1S/C18H28O4/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-14(19)10-15(20)11-18(21)22/h4,6-7,12,14-17,19-20H,2-3,5,8-11H2,1H3,(H,21,22)/p-1/t12-,14+,15+,16-,17-/m0/s1 C18H27O4 -1 Marvin 26.1 7 2026-09-22 +142047 InChIKey AZCVVNXOMBSHNP-WFKFIOEPSA-M Marvin 26.1 7 2026-09-22 +142048 SMILE C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H](O)C[C@@H](O)CC([O-])=O C18H27O5 -1 Marvin 26.1 7 2026-09-22 +142048 InChI InChI=1S/C18H28O5/c1-11-5-6-12-3-2-4-16(21)18(12)15(11)8-7-13(19)9-14(20)10-17(22)23/h3,5-6,11,13-16,18-21H,2,4,7-10H2,1H3,(H,22,23)/p-1/t11-,13+,14+,15-,16-,18-/m0/s1 C18H27O5 -1 Marvin 26.1 7 2026-09-22 +142048 InChIKey CKSMAJWSIYUHLV-DZSDEGEFSA-M Marvin 26.1 7 2026-09-22 +142049 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)O[C@@H]3CO)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C41H66N3O31R2 -1 Marvin 26.1 7 2026-09-22 +142050 SMILE CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O6 -1 Marvin 26.1 7 2026-09-22 +142050 InChI InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/p-1/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H35O6 -1 Marvin 26.1 7 2026-09-22 +142050 InChIKey BOZILQFLQYBIIY-INTXDZFKSA-M Marvin 26.1 7 2026-09-22 +142060 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-22 +142060 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-22 +142060 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-22 +142061 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +142061 InChI InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +142061 InChIKey TYCWBBBQIATAJE-GEZPOGBYSA-M Marvin 26.1 7 2026-09-22 +142069 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C63H98N5O47R2 -3 Marvin 26.1 7 2026-09-22 +142082 SMILE C[C@@H]1C[C@@H](O)CC2=CC[C@H](C[C@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +142082 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h6,11-12,14,16H,1,5,7-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +142082 InChIKey XDDXSIZQZMVBQB-QHSBEEBCSA-N Marvin 26.1 7 2026-09-22 +142083 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +142083 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +142083 InChIKey QEBNYNLSCGVZOH-UMVBOHGHSA-N Marvin 26.1 7 2026-09-22 +142084 SMILE C[C@@H]1C[C@@H](O)C=C2CC[C@H](C[C@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +142084 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +142084 InChIKey GFNWRKNVTHDNPV-QHSBEEBCSA-N Marvin 26.1 7 2026-09-22 +142092 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[*] C23H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +142093 SMILE C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +142093 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +142093 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-22 +142094 SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +142094 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +142094 InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-22 +142095 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-22 +142095 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-22 +142095 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142106 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1CCC(O)=NC1=O C9H13N2O9P -2 Marvin 26.1 7 2026-09-22 +142106 InChI InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1 C9H13N2O9P -2 Marvin 26.1 7 2026-09-22 +142106 InChIKey NBWDKGJHOHJBRJ-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +142126 SMILE COc1cc(\C=C\C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H22O9 0 Marvin 26.1 7 2026-09-22 +142126 InChI InChI=1S/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H22O9 0 Marvin 26.1 7 2026-09-22 +142126 InChIKey OYTCTPHTVUEGCL-GCPOEHJPSA-N Marvin 26.1 7 2026-09-22 +142138 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-22 +142138 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-22 +142138 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142139 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-22 +142139 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-22 +142139 InChIKey YWKCWNQLRJKTBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142198 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H11N4O6PR2 -1 Marvin 26.1 7 2026-09-22 +142209 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C([*])=C([*])C([*])=[NH+]C1=[*] C9H9N2O6PR4 -1 Marvin 26.1 7 2026-09-22 +142217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C66H105O10P -2 Marvin 26.1 7 2026-09-22 +142217 InChI InChI=1S/C66H107O10P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-74-77(72,73)76-66-63(69)61(67)62(68)64(75-66)65(70)71/h25,27,29,31,33,35,37,39,41,43,45,47,61-64,66-69H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,70,71)(H,72,73)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62+,63+,64-,66-/m0/s1 C66H105O10P -2 Marvin 26.1 7 2026-09-22 +142217 InChIKey KNRKMSRCMYRVRK-MXOBNJFFSA-L Marvin 26.1 7 2026-09-22 +142226 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +142226 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-12,17,21H,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H30O 0 Marvin 26.1 7 2026-09-22 +142226 InChIKey HRIZQYUEJYDJLD-HRYGCDPOSA-N Marvin 26.1 7 2026-09-22 +142233 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +142234 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +142235 SMILE [*]N[C@@H](CS[Se]C[C@H]([NH2+][*])C([*])=O)C([*])=O C6H9N2O2R4SSe 1 Marvin 26.1 7 2026-09-22 +142236 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +142237 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +142238 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +142245 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-22 +142245 InChI InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- C22H43NO 0 Marvin 26.1 7 2026-09-22 +142245 InChIKey UAUDZVJPLUQNMU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +142259 SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C49H82N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +142260 SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C51H86N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +142280 SMILE Cc1c(O)c(O)ccc1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142280 InChI InChI=1S/C7H7NO4/c1-4-5(8(11)12)2-3-6(9)7(4)10/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142280 InChIKey IDTXJDQVEWSWDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142281 SMILE Cc1c(Cl)cccc1[N+]([O-])=O C7H6ClNO2 0 Marvin 26.1 7 2026-09-22 +142281 InChI InChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3 C7H6ClNO2 0 Marvin 26.1 7 2026-09-22 +142281 InChIKey XCSNRORTQRKCHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142282 SMILE Cc1c(Cl)ccc(O)c1O C7H7ClO2 0 Marvin 26.1 7 2026-09-22 +142282 InChI InChI=1S/C7H7ClO2/c1-4-5(8)2-3-6(9)7(4)10/h2-3,9-10H,1H3 C7H7ClO2 0 Marvin 26.1 7 2026-09-22 +142282 InChIKey IRYAHOGVOVVMOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142283 SMILE Cc1ccc(cc1Cl)[N+]([O-])=O C7H6ClNO2 0 Marvin 26.1 7 2026-09-22 +142283 InChI InChI=1S/C7H6ClNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3 C7H6ClNO2 0 Marvin 26.1 7 2026-09-22 +142283 InChIKey LLYXJBROWQDVMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142284 SMILE Cc1ccc(O)c(O)c1Cl C7H7ClO2 0 Marvin 26.1 7 2026-09-22 +142284 InChI InChI=1S/C7H7ClO2/c1-4-2-3-5(9)7(10)6(4)8/h2-3,9-10H,1H3 C7H7ClO2 0 Marvin 26.1 7 2026-09-22 +142284 InChIKey KMTSTVDXZGLBBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142285 SMILE Cc1ccc(c(c1)[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +142285 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +142285 InChIKey INYDMNPNDHRJQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142286 SMILE Cc1cc(O)c(O)c(c1)[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142286 InChI InChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142286 InChIKey MQGZDMVKFBSAQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142287 SMILE Cc1cccc(c1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +142287 InChI InChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +142287 InChIKey DYSXLQBUUOPLBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142288 SMILE Cc1ccc(O)c(O)c1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142288 InChI InChI=1S/C7H7NO4/c1-4-2-3-5(9)7(10)6(4)8(11)12/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-22 +142288 InChIKey JNHOFPQUTOBFOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142345 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C60H97O4P -2 Marvin 26.1 7 2026-09-22 +142345 InChI InChI=1S/C60H99O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O4P -2 Marvin 26.1 7 2026-09-22 +142345 InChIKey SESCGLQZDCBQBB-VAWIHWGVSA-L Marvin 26.1 7 2026-09-22 +142355 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O4R2 1 Marvin 26.1 7 2026-09-22 +142361 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1[NH+]=C([*])NC2=[*] C10H12N4O3R2 1 Marvin 26.1 7 2026-09-22 +142389 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +142389 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28?,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +142389 InChIKey KBVPPTKWCRMUEW-MKBARTHHSA-I Marvin 26.1 7 2026-09-22 +142390 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c(O)cc1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +142390 InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t20-,24-,25-,26?,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +142390 InChIKey NWKKCROQKYNXQZ-GLMZNTAHSA-I Marvin 26.1 7 2026-09-22 +142398 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +142398 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)11-18(16)39)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +142398 InChIKey PGFXNMKOJHFQIE-ZSELIEHESA-I Marvin 26.1 7 2026-09-22 +142399 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +142399 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +142399 InChIKey YMJBYRVFGYXULK-VFUOTHLCSA-M Marvin 26.1 7 2026-09-22 +142401 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H61N3O34P3R2 -3 Marvin 26.1 7 2026-09-22 +142403 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C36H63N3O34P3R2 -3 Marvin 26.1 7 2026-09-22 +142404 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](OC[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C40H69N3O38P3R2 -3 Marvin 26.1 7 2026-09-22 +142405 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C41H71N3O38P3R2 -3 Marvin 26.1 7 2026-09-22 +142407 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C8H14N3O4 1 Marvin 26.1 7 2026-09-22 +142407 InChI InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1 C8H14N3O4 1 Marvin 26.1 7 2026-09-22 +142407 InChIKey NKYAAYKKNSYIIW-XVFCMESISA-O Marvin 26.1 7 2026-09-22 +142408 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +142409 SMILE [NH3+][C@@H](CS([*])=O)C([O-])=O C3H6NO3RS 0 Marvin 26.1 7 2026-09-22 +142410 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +142410 InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +142410 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-22 +142448 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +142449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@H]1O C15H19N6O12P2R -2 Marvin 26.1 7 2026-09-22 +142450 SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H17N6O12P2R -2 Marvin 26.1 7 2026-09-22 +142453 SMILE CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H16N5O8P 0 Marvin 26.1 7 2026-09-22 +142453 InChI InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 C12H16N5O8P 0 Marvin 26.1 7 2026-09-22 +142453 InChIKey UBPVOHPZRZIJHM-WOUKDFQISA-N Marvin 26.1 7 2026-09-22 +142454 SMILE C[C@@H]1CC[C@]2(CCC[C@H]2[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +142454 InChI InChI=1S/C20H36O7P2/c1-15(2)20-11-6-7-18(20)19(5,17(4)9-13-20)12-8-16(3)10-14-26-29(24,25)27-28(21,22)23/h10,17-18H,1,6-9,11-14H2,2-5H3,(H,24,25)(H2,21,22,23)/p-3/b16-10+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +142454 InChIKey QAQWSQUHPLKXKY-BYQVLKJJSA-K Marvin 26.1 7 2026-09-22 +142455 SMILE CC1CC[C@@]23CCC[C@H]2[C@]1(C)[C@H](O)C[C@](C)(C[C@@H]3C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +142455 InChI InChI=1S/C20H34O/c1-6-18(4)12-15(3)20-10-7-8-16(20)19(5,17(21)13-18)14(2)9-11-20/h6,14-17,21H,1,7-13H2,2-5H3/t14?,15-,16-,17+,18-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +142455 InChIKey OPVUAGGKMBXOGV-IQWJVPKTSA-N Marvin 26.1 7 2026-09-22 +142456 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]5[C@@H](COP([O-])(=O)O[C@@H]6[C@@H](COP([O-])(=O)O[C@@H]7[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]7O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]6O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]5O)n1cnc2c(N)ncnc12)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C60H70N30O36P6 -2 Marvin 26.1 7 2026-09-22 +142456 InChI InChI=1S/C60H72N30O36P6/c61-43-25-49(73-7-67-43)85(13-79-25)55-31(91)37-19(115-55)1-109-127(97,98)122-38-20(116-56(32(38)92)86-14-80-26-44(62)68-8-74-50(26)86)2-111-129(101,102)124-40-22(118-58(34(40)94)88-16-82-28-46(64)70-10-76-52(28)88)4-113-131(105,106)126-42-24(120-60(36(42)96)90-18-84-30-48(66)72-12-78-54(30)90)6-114-132(107,108)125-41-23(119-59(35(41)95)89-17-83-29-47(65)71-11-77-53(29)89)5-112-130(103,104)123-39-21(3-110-128(99,100)121-37)117-57(33(39)93)87-15-81-27-45(63)69-9-75-51(27)87/h7-24,31-42,55-60,91-96H,1-6H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H2,61,67,73)(H2,62,68,74)(H2,63,69,75)(H2,64,70,76)(H2,65,71,77)(H2,66,72,78)/p-2/t19-,20-,21-,22-,23-,24-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,55-,56-,57-,58-,59-,60-/m1/s1 C60H70N30O36P6 -2 Marvin 26.1 7 2026-09-22 +142456 InChIKey HGZSDNLBIZFIHC-WPYUWTNHSA-L Marvin 26.1 7 2026-09-22 +142457 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]5[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]5O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12 C40H46N20O24P4 -2 Marvin 26.1 7 2026-09-22 +142457 InChI InChI=1S/C40H48N20O24P4/c41-29-17-33(49-5-45-29)57(9-53-17)37-21(61)25-13(77-37)1-73-85(65,66)82-26-14(78-38(22(26)62)58-10-54-18-30(42)46-6-50-34(18)58)2-75-87(69,70)84-28-16(80-40(24(28)64)60-12-56-20-32(44)48-8-52-36(20)60)4-76-88(71,72)83-27-15(3-74-86(67,68)81-25)79-39(23(27)63)59-11-55-19-31(43)47-7-51-35(19)59/h5-16,21-28,37-40,61-64H,1-4H2,(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/p-2/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1 C40H46N20O24P4 -2 Marvin 26.1 7 2026-09-22 +142457 InChIKey MIALYWQLJTUJBG-HKIDEBSPSA-L Marvin 26.1 7 2026-09-22 +142458 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@@H]3OP([O-])(=O)O[C@H]23)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +142458 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +142458 InChIKey ZKDCIJKZCQKMKS-XPWFQUROSA-M Marvin 26.1 7 2026-09-22 +142460 SMILE OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +142460 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +142460 InChIKey HIWPGCMGAMJNRG-CQUJWQHSSA-N Marvin 26.1 7 2026-09-22 +142463 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 +142463 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 +142463 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-22 +142464 SMILE C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +142464 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +142464 InChIKey RSVUVHWOGWOXAY-BQULMBIYSA-M Marvin 26.1 7 2026-09-22 +142466 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-22 +142466 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-22 +142466 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-22 +142470 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-22 +142470 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +142470 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-22 +142472 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +142473 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +142474 SMILE C[C@@H](C[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H84N7O16P3RS -3 Marvin 26.1 7 2026-09-22 +142475 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H48N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +142476 SMILE C[C@@H](C[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC([*])=O C23H36O13R2 0 Marvin 26.1 7 2026-09-22 +142477 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H21O12R 0 Marvin 26.1 7 2026-09-22 +142478 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C30H55O15S -1 Marvin 26.1 7 2026-09-22 +142478 InChI InChI=1S/C30H56O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(33)43-27-25(36)23(34)20(18-31)41-29(27)44-30-28(45-46(38,39)40)26(37)24(35)21(19-32)42-30/h20-21,23-32,34-37H,2-19H2,1H3,(H,38,39,40)/p-1/t20-,21-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 C30H55O15S -1 Marvin 26.1 7 2026-09-22 +142478 InChIKey FJSYDIDIVMGPGY-VEFFTAHGSA-M Marvin 26.1 7 2026-09-22 +142479 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +142479 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +142479 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142482 SMILE Oc1cc([*])c([*])c([*])c1C(=O)C([*])C(=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +142483 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c([*])c([*])c1[*] C21H13O8R9 0 Marvin 26.1 7 2026-09-22 +142484 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-22 +142484 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-22 +142484 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-22 +142487 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H62O9 0 Marvin 26.1 7 2026-09-22 +142487 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-22 +142487 InChIKey RAQNTCRNSXYLAH-RFCGZQMISA-N Marvin 26.1 7 2026-09-22 +142488 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-22 +142488 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-22 +142488 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-22 +142490 SMILE C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +142490 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +142490 InChIKey RSVUVHWOGWOXAY-IAJVGIPZSA-M Marvin 26.1 7 2026-09-22 +142491 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +142495 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO C23H46O4 0 Marvin 26.1 7 2026-09-22 +142495 InChI InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h22,24-25H,2-21H2,1H3 C23H46O4 0 Marvin 26.1 7 2026-09-22 +142495 InChIKey UMEKPPOFCOUEDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142496 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(O)CO C23H44O4 0 Marvin 26.1 7 2026-09-22 +142496 InChI InChI=1S/C23H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h9-10,22,24-25H,2-8,11-21H2,1H3/b10-9- C23H44O4 0 Marvin 26.1 7 2026-09-22 +142496 InChIKey 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InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h6-7,9-10,12-13,15-16,24,26-27H,2-5,8,11,14,17-23H2,1H3/b7-6-,10-9-,13-12-,16-15- C25H42O4 0 Marvin 26.1 7 2026-09-22 +142499 InChIKey UDZUDFKFJCAENZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +142500 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)CO C25H38O4 0 Marvin 26.1 7 2026-09-22 +142500 InChI InChI=1S/C25H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h3-4,6-7,9-10,12-13,15-16,18-19,24,26-27H,2,5,8,11,14,17,20-23H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C25H38O4 0 Marvin 26.1 7 2026-09-22 +142500 InChIKey JWPHORDRFVRZPP-KUBAVDMBSA-N Marvin 26.1 7 2026-09-22 +142501 SMILE [O-]S(=O)CC=O C2H3O3S -1 Marvin 26.1 7 2026-09-22 +142501 InChI InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1 C2H3O3S -1 Marvin 26.1 7 2026-09-22 +142501 InChIKey GPIFJZBDHMKDSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142502 SMILE CC\C=C/CC1C(CC([O-])=O)C=CC1=O C12H15O3 -1 Marvin 26.1 7 2026-09-22 +142502 InChI InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15)/p-1/b4-3- C12H15O3 -1 Marvin 26.1 7 2026-09-22 +142502 InChIKey KJWUKJXAYNQYSS-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +142505 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO C27H54O4 0 Marvin 26.1 7 2026-09-22 +142505 InChI InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3 C27H54O4 0 Marvin 26.1 7 2026-09-22 +142505 InChIKey KIWLCEXSSGNBJU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142506 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(O)CO C27H52O4 0 Marvin 26.1 7 2026-09-22 +142506 InChI InChI=1S/C27H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h9-10,26,28-29H,2-8,11-25H2,1H3/b10-9- C27H52O4 0 Marvin 26.1 7 2026-09-22 +142506 InChIKey NVQGQHXFWUBOAU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +142511 SMILE CC(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +142511 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +142511 InChIKey IJOUKWCBVUMMCR-DLFWLGJNSA-M Marvin 26.1 7 2026-09-22 +142515 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([NH2+]CCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H33N7O14P2R2 0 Marvin 26.1 7 2026-09-22 +142516 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H18N6O8PR2 1 Marvin 26.1 7 2026-09-22 +142526 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCC4=C(Nc5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +142530 InChIKey WYTGDNHDOZPMIW-RCBQFDQVSA-N Marvin 26.1 7 2026-09-22 +142531 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12 C21H20N2O3 0 Marvin 26.1 7 2026-09-22 +142531 InChI InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 C21H20N2O3 0 Marvin 26.1 7 2026-09-22 +142531 InChIKey WYTGDNHDOZPMIW-VBNZEHGJSA-N Marvin 26.1 7 2026-09-22 +142534 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[N+]3=CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +142534 InChI InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +142534 InChIKey PFIUINHQUIEFCH-DLLGKBFGSA-N Marvin 26.1 7 2026-09-22 +142535 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[N+]3=CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +142535 InChI InChI=1S/C21H23N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,8,11-12,15-16,19,22H,7,9-10H2,1-2H3/q+1/t12-,15-,16+,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +142535 InChIKey PFIUINHQUIEFCH-XJTZBENFSA-N Marvin 26.1 7 2026-09-22 +142536 SMILE C[C@H]1CCC[C@@]2(C)CC[C@H](C[C@]12O)C(C)(C)O C15H28O2 0 Marvin 26.1 7 2026-09-22 +142536 InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 C15H28O2 0 Marvin 26.1 7 2026-09-22 +142536 InChIKey DUMZYTYPNQNWMU-NEBZKDRISA-N Marvin 26.1 7 2026-09-22 +142537 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +142537 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +142537 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-22 +142538 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H66 0 Marvin 26.1 7 2026-09-22 +142538 InChI InChI=1S/C40H66/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h19-22,27-30H,11-18,23-26,31-32H2,1-10H3/b35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H66 0 Marvin 26.1 7 2026-09-22 +142538 InChIKey BGVXBZXEFXMRGJ-DPOFWPLISA-N Marvin 26.1 7 2026-09-22 +142539 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C40H78 0 Marvin 26.1 7 2026-09-22 +142539 InChI InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 C40H78 0 Marvin 26.1 7 2026-09-22 +142539 InChIKey JBDZFQFIKGPIRH-PQPPKSKMSA-N Marvin 26.1 7 2026-09-22 +142540 SMILE 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[NH3+]CCCC[C@H](NC(=O)C[NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C13H24N4O5R 1 Marvin 26.1 7 2026-09-22 +142598 SMILE C[NH2+]CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C14H26N4O5R 1 Marvin 26.1 7 2026-09-22 +142599 SMILE C[NH+](C)CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H28N4O5R 1 Marvin 26.1 7 2026-09-22 +142600 SMILE C[N+](C)(C)CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C16H30N4O5R 1 Marvin 26.1 7 2026-09-22 +142603 SMILE CC\C=C/CCCCCO C9H18O 0 Marvin 26.1 7 2026-09-22 +142603 InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3- C9H18O 0 Marvin 26.1 7 2026-09-22 +142603 InChIKey XJHRZBIBSSVCEL-ARJAWSKDSA-N Marvin 26.1 7 2026-09-22 +142604 SMILE CCCCCC\C=C\CO C9H18O 0 Marvin 26.1 7 2026-09-22 +142604 InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h7-8,10H,2-6,9H2,1H3/b8-7+ C9H18O 0 Marvin 26.1 7 2026-09-22 +142604 InChIKey NSSALFVIQPAIQK-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +142605 SMILE OC[*] CH3OR 0 Marvin 26.1 7 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InChI=1S/C30H50O8/c1-16(4-9-24(32)33)20-7-8-21-19-6-5-17-14-18(10-12-29(17,2)22(19)11-13-30(20,21)3)37-28-27(36)26(35)25(34)23(15-31)38-28/h16-23,25-28,31,34-36H,4-15H2,1-3H3,(H,32,33)/p-1/t16-,17-,18-,19+,20-,21+,22+,23-,25-,26+,27-,28-,29+,30-/m1/s1 C30H49O8 -1 Marvin 26.1 7 2026-09-22 +142611 InChIKey OAKSTNPCHNFJFI-IPFQDVGCSA-M Marvin 26.1 7 2026-09-22 +142612 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C42H70N2O31R2 0 Marvin 26.1 7 2026-09-22 +142615 SMILE CC\C=C/CC\C=C\CO C9H16O 0 Marvin 26.1 7 2026-09-22 +142615 InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+ C9H16O 0 Marvin 26.1 7 2026-09-22 +142615 InChIKey AMXYRHBJZOVHOL-ODYTWBPASA-N Marvin 26.1 7 2026-09-22 +142616 SMILE CCCCC\C=C\CO C8H16O 0 Marvin 26.1 7 2026-09-22 +142616 InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+ C8H16O 0 Marvin 26.1 7 2026-09-22 +142616 InChIKey AYQPVPFZWIQERS-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +142617 SMILE CCCCCC(O)\C=C\CO C9H18O2 0 Marvin 26.1 7 2026-09-22 +142617 InChI InChI=1S/C9H18O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7,9-11H,2-4,6,8H2,1H3/b7-5+ C9H18O2 0 Marvin 26.1 7 2026-09-22 +142617 InChIKey ZDHRSPRSUBAAIO-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +142618 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1N)C([O-])=O C37H54NO2 -1 Marvin 26.1 7 2026-09-22 +142618 InChI InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H54NO2 -1 Marvin 26.1 7 2026-09-22 +142618 InChIKey ZBVQLNVIBOLJDL-LAAQXVIISA-M Marvin 26.1 7 2026-09-22 +142619 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1N)C([O-])=O C37H54NO3 -1 Marvin 26.1 7 2026-09-22 +142619 InChI InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H54NO3 -1 Marvin 26.1 7 2026-09-22 +142619 InChIKey RDJHHAKRFMKPKL-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +142621 SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +142624 SMILE CCCCCC(=O)\C=C\CO C9H16O2 0 Marvin 26.1 7 2026-09-22 +142624 InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7,10H,2-4,6,8H2,1H3/b7-5+ C9H16O2 0 Marvin 26.1 7 2026-09-22 +142624 InChIKey GLYROUYLKGPVGY-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +142625 SMILE C\C=C\C=C\CO C6H10O 0 Marvin 26.1 7 2026-09-22 +142625 InChI InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+ C6H10O 0 Marvin 26.1 7 2026-09-22 +142625 InChIKey MEIRRNXMZYDVDW-MQQKCMAXSA-N Marvin 26.1 7 2026-09-22 +142635 SMILE C\C=C\[C@H](O)[C@H](O)\C=C\c1cccc(O)c1CO C14H18O4 0 Marvin 26.1 7 2026-09-22 +142635 InChI InChI=1S/C14H18O4/c1-2-4-13(17)14(18)8-7-10-5-3-6-12(16)11(10)9-15/h2-8,13-18H,9H2,1H3/b4-2+,8-7+/t13-,14+/m0/s1 C14H18O4 0 Marvin 26.1 7 2026-09-22 +142635 InChIKey QCNHRELJZMEYCW-COOXUBAGSA-N Marvin 26.1 7 2026-09-22 +142636 SMILE C[C@H](O)[C@H](O)\C=C\C=C\c1cccc(O)c1C=O C14H16O4 0 Marvin 26.1 7 2026-09-22 +142636 InChI InChI=1S/C14H16O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-10,13,16-18H,1H3/b5-2+,7-3+/t10-,13+/m0/s1 C14H16O4 0 Marvin 26.1 7 2026-09-22 +142636 InChIKey UPAHLPUINKDRNK-BZUCXLHXSA-N Marvin 26.1 7 2026-09-22 +142637 SMILE C[C@H](O)[C@H](O)\C=C\C=C\c1cccc(O)c1CO C14H18O4 0 Marvin 26.1 7 2026-09-22 +142637 InChI InChI=1S/C14H18O4/c1-10(16)13(17)7-3-2-5-11-6-4-8-14(18)12(11)9-15/h2-8,10,13,15-18H,9H2,1H3/b5-2+,7-3+/t10-,13+/m0/s1 C14H18O4 0 Marvin 26.1 7 2026-09-22 +142637 InChIKey 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InChIKey NHUOWASJBBPFMB-PDBXOOCHSA-N Marvin 26.1 7 2026-09-22 +142685 SMILE OC[C@@H](O)[C@@H](O)CC(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +142685 InChI InChI=1S/C6H12O5/c7-2-4(9)1-5(10)6(11)3-8/h5-8,10-11H,1-3H2/t5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +142685 InChIKey OXFWZSUJNURRMW-NTSWFWBYSA-N Marvin 26.1 7 2026-09-22 +142686 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +142686 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +142686 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-22 +142687 SMILE O[C@H](NC([*])=O)C([O-])=O C3H3NO4R -1 Marvin 26.1 7 2026-09-22 +142690 SMILE [O-]C(=O)C\C(=C\C(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +142690 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C7H3O7 -3 Marvin 26.1 7 2026-09-22 +142690 InChIKey POTZSFVTPSBXLW-IWQZZHSRSA-K 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InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(22)21-19(23)20(24)25/h3-4,6-7,9-10,19,23H,2,5,8,11-17H2,1H3,(H,21,22)(H,24,25)/p-2/b4-3-,7-6-,10-9-/t19-/m0/s1 C20H31NO4 -2 Marvin 26.1 7 2026-09-22 +142697 InChIKey VULBXMJTZIZSRA-MULKPHPQSA-L Marvin 26.1 7 2026-09-22 +142706 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-22 +142706 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t7-/m0/s1 C7H5O8 -3 Marvin 26.1 7 2026-09-22 +142706 InChIKey RQMCNDRMPZBEOD-ZETCQYMHSA-K Marvin 26.1 7 2026-09-22 +142708 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +142708 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +142708 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-22 +142709 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-22 +142709 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-22 +142709 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-22 +14272 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-22 +14272 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-22 +14272 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +142723 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +142723 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +142723 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +142725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +142725 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +142725 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-22 +142726 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=CC(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H45NO13 -2 Marvin 26.1 7 2026-09-22 +142726 InChI InChI=1S/C37H47NO13/c1-16-11-10-12-17(2)35(46)38-37(47)15-23(40)25-26(34(37)45)30(43)21(6)32-27(25)33(44)36(8,51-32)49-14-13-24(48-9)18(3)31(50-22(7)39)20(5)29(42)19(4)28(16)41/h10-16,18-20,24,28-29,31,40-43,47H,1-9H3,(H,38,46)/p-2/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,28-,29+,31+,36-,37?/m0/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-22 +142726 InChIKey HUFKGEYPPQXDFN-PYQVGWJQSA-L Marvin 26.1 7 2026-09-22 +142727 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=CC(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +142727 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,40,42-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +142727 InChIKey ULAMBQNXARXVJX-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +142728 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(O)=N C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +142728 InChI InChI=1S/C37H47NO13/c1-16(11-10-12-17(2)36(38)47)29(42)19(4)30(43)20(5)33(50-22(7)39)18(3)25(48-9)13-14-49-37(8)35(46)28-26-23(40)15-24(41)32(45)27(26)31(44)21(6)34(28)51-37/h10-16,18-20,25,29-30,33,41-44H,1-9H3,(H2,38,47)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +142728 InChIKey IGTXWELEYCMXQP-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +142729 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C([O-])=C(\C=N\N4CCN(C)CC4)C(O)(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C43H56N4O13 -2 Marvin 26.1 7 2026-09-22 +142729 InChI InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)41(55)45-43(56)28(20-44-47-17-15-46(9)16-18-47)36(52)30-31(40(43)54)35(51)26(6)38-32(30)39(53)42(8,60-38)58-19-14-29(57-10)23(3)37(59-27(7)48)25(5)34(50)24(4)33(21)49/h11-14,19-21,23-25,29,33-34,37,49-52,56H,15-18H2,1-10H3,(H,45,55)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,33-,34+,37+,42-,43?/m0/s1 C43H56N4O13 -2 Marvin 26.1 7 2026-09-22 +142729 InChIKey PHOQLYOMQAOQFO-AFAHLZONSA-L Marvin 26.1 7 2026-09-22 +142730 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C([O-])=C(\C=N\N3CC[NH+](C)CC3)C(=O)C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-22 +142730 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-52H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-22 +142730 InChIKey CNVYFCQADLMUJV-OKVYCZLSSA-M Marvin 26.1 7 2026-09-22 +142731 SMILE CO[C@@H](\C=C\O[C@@]1(C)Oc2c(C1=O)c1C(=O)C(\C=N\N3CC[NH+](C)CC3)=C([O-])C(=O)c1c(O)c2C)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C([O-])=N C43H57N4O13 -1 Marvin 26.1 7 2026-09-22 +142731 InChI InChI=1S/C43H58N4O13/c1-21(12-11-13-22(2)42(44)56)33(49)24(4)34(50)25(5)39(59-27(7)48)23(3)29(57-10)14-19-58-43(8)41(55)32-30-31(35(51)26(6)40(32)60-43)38(54)37(53)28(36(30)52)20-45-47-17-15-46(9)16-18-47/h11-14,19-21,23-25,29,33-34,39,49-51,53H,15-18H2,1-10H3,(H2,44,56)/p-1/b12-11+,19-14+,22-13-,45-20+/t21-,23+,24+,25+,29-,33-,34+,39+,43-/m0/s1 C43H57N4O13 -1 Marvin 26.1 7 2026-09-22 +142731 InChIKey ABIUUBSHMGGSQA-OKVYCZLSSA-M Marvin 26.1 7 2026-09-22 +142742 SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOR2S 2 Marvin 26.1 7 2026-09-22 +142747 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO9P 0 Marvin 26.1 7 2026-09-22 +142747 InChI InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h27,31H,5-26H2,1-4H3/t27-/m1/s1 C29H58NO9P 0 Marvin 26.1 7 2026-09-22 +142747 InChIKey SDMRQBYTTVCDFR-HHHXNRCGSA-N Marvin 26.1 7 2026-09-22 +142748 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCO C31H62NO9P 0 Marvin 26.1 7 2026-09-22 +142748 InChI InChI=1S/C31H62NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30(34)38-27-29(41-31(35)23-20-17-18-21-25-33)28-40-42(36,37)39-26-24-32(2,3)4/h29,33H,5-28H2,1-4H3/t29-/m1/s1 C31H62NO9P 0 Marvin 26.1 7 2026-09-22 +142748 InChIKey GOMSHNWPVLAKPE-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +142749 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCO C33H66NO9P 0 Marvin 26.1 7 2026-09-22 +142749 InChI InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h31,35H,5-30H2,1-4H3/t31-/m1/s1 C33H66NO9P 0 Marvin 26.1 7 2026-09-22 +142749 InChIKey RELSMTOEBYVLCG-WJOKGBTCSA-N Marvin 26.1 7 2026-09-22 +142750 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCC=O C26H50NO9P 0 Marvin 26.1 7 2026-09-22 +142750 InChI InChI=1S/C26H50NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h20,24H,2-19,21-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H50NO9P 0 Marvin 26.1 7 2026-09-22 +142750 InChIKey NMWPZVLQFDIILH-XMMPIXPASA-N Marvin 26.1 7 2026-09-22 +142751 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCO C26H52NO9P 0 Marvin 26.1 7 2026-09-22 +142751 InChI InChI=1S/C26H52NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(29)33-22-24(36-26(30)18-15-16-20-28)23-35-37(31,32)34-21-19-27/h24,28H,2-23,27H2,1H3,(H,31,32)/t24-/m1/s1 C26H52NO9P 0 Marvin 26.1 7 2026-09-22 +142751 InChIKey DXBJYKYBXAGDOJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-22 +142752 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-22 +142752 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-22 +142752 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-22 +142753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H24N10O11P -1 Marvin 26.1 7 2026-09-22 +142753 InChI InChI=1S/C20H24N10O11P/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(34)13(6(1-31)39-19)41-42(36,37)38-2-7-10(32)11(33)18(40-7)30-5-26-9-16(30)27-20(22)28-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H5-,21,22,23,24,27,28,35,36,37)/q-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H24N10O11P -1 Marvin 26.1 7 2026-09-22 +142753 InChIKey KALAFMSWBHRZTL-INFSMZHSSA-N Marvin 26.1 7 2026-09-22 +142754 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +142754 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +142754 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-22 +142758 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCC=O C27H50O11P -1 Marvin 26.1 7 2026-09-22 +142758 InChI InChI=1S/C27H51O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h19,24-25,29-30H,2-18,20-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H50O11P -1 Marvin 26.1 7 2026-09-22 +142758 InChIKey QLZLSMOBIJWBNU-LOSJGSFVSA-M Marvin 26.1 7 2026-09-22 +142759 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCO C27H52O11P -1 Marvin 26.1 7 2026-09-22 +142759 InChI InChI=1S/C27H53O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-26(31)35-22-25(38-27(32)18-15-16-19-28)23-37-39(33,34)36-21-24(30)20-29/h24-25,28-30H,2-23H2,1H3,(H,33,34)/p-1/t24-,25+/m0/s1 C27H52O11P -1 Marvin 26.1 7 2026-09-22 +142759 InChIKey NYOYKYOADIOTAC-LOSJGSFVSA-M Marvin 26.1 7 2026-09-22 +142760 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCC=O C24H43O9P -2 Marvin 26.1 7 2026-09-22 +142760 InChI InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H43O9P -2 Marvin 26.1 7 2026-09-22 +142760 InChIKey VBHDGFSMWJQFFD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-22 +142761 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCO C24H45O9P -2 Marvin 26.1 7 2026-09-22 +142761 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h22,25H,2-21H2,1H3,(H2,28,29,30)/p-2/t22-/m1/s1 C24H45O9P -2 Marvin 26.1 7 2026-09-22 +142761 InChIKey QZAHTFSGMLGKKU-JOCHJYFZSA-L Marvin 26.1 7 2026-09-22 +142762 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO8P 0 Marvin 26.1 7 2026-09-22 +142762 InChI InChI=1S/C29H56NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,23-24,28H,5-19,21-22,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H56NO8P 0 Marvin 26.1 7 2026-09-22 +142762 InChIKey VPXCTMNAAMJRNF-HVHHJAFASA-N Marvin 26.1 7 2026-09-22 +142763 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +142763 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h20,24,28,31H,5-19,21-23,25-27H2,1-4H3/b24-20-/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +142763 InChIKey PADJCGGHQBZCRM-HVHHJAFASA-N Marvin 26.1 7 2026-09-22 +142764 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +142764 InChI InChI=1S/C29H58NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h23,28H,5-22,24-27H2,1-4H3/t28-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +142764 InChIKey RRRUICADYFPTGA-MUUNZHRXSA-N Marvin 26.1 7 2026-09-22 +142765 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCO C29H60NO8P 0 Marvin 26.1 7 2026-09-22 +142765 InChI InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-35-26-28(38-29(32)21-18-19-23-31)27-37-39(33,34)36-25-22-30(2,3)4/h28,31H,5-27H2,1-4H3/t28-/m1/s1 C29H60NO8P 0 Marvin 26.1 7 2026-09-22 +142765 InChIKey VHBPWHRLMCOWQC-MUUNZHRXSA-N Marvin 26.1 7 2026-09-22 +142768 SMILE O[C@H](NC(=O)C([*])[NH2+][*])C([O-])=O C4H6N2O4R2 0 Marvin 26.1 7 2026-09-22 +142769 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-22 +142769 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-22 +142769 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-22 +142770 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +142770 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +142770 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-22 +142771 SMILE CC[C@@]12CCC[NH+]3CC[C@@]4([C@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +142771 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +142771 InChIKey GIGFIWJRTMBSRP-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +142775 SMILE Cc1cc2NC3(OO)C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-22 +142775 InChI InChI=1S/C27H35N9O17P2/c1-10-3-12-13(4-11(10)2)35(24-27(34-12,52-44)25(42)33-26(43)32-24)5-14(37)18(39)15(38)6-49-54(45,46)53-55(47,48)50-7-16-19(40)20(41)23(51-16)36-9-31-17-21(28)29-8-30-22(17)36/h3-4,8-9,14-16,18-20,23,34,37-41,44H,5-7H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,33,42,43)/p-2/t14-,15+,16+,18-,19+,20+,23+,27?/m0/s1 C27H33N9O17P2 -2 Marvin 26.1 7 2026-09-22 +142775 InChIKey GPSQSNUPRVYZDD-XDHWKVHASA-L Marvin 26.1 7 2026-09-22 +142776 SMILE COP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C6H10O7PR2 -1 Marvin 26.1 7 2026-09-22 +142777 SMILE COP(=O)(OC)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C7H13O7PR2 0 Marvin 26.1 7 2026-09-22 +142778 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])CC(O)(CC([O-])=NCCC[NH2+]CCCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-22 +142778 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-15-3-1-11-35-13-5-17-37-29(45)21-34(51,33(49)50)22-30(46)38-18-6-14-36-12-2-4-16-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-22 +142778 InChIKey SESZZOOISCLDTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142779 SMILE [Fe+3].OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-22 +142779 InChI InChI=1S/C34H50N6O11.Fe/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24;/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50);/q;+3/p-1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-22 +142779 InChIKey WZIFRTSZUWORLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142788 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)cc(O)c1c23 C14H9O6 -1 Marvin 26.1 7 2026-09-22 +142788 InChI InChI=1S/C14H10O6/c1-4-2-5(15)9-11-8(4)6(16)3-7(17)10(11)13(19)14(20)12(9)18/h2-3,15-18,20H,1H3/p-1 C14H9O6 -1 Marvin 26.1 7 2026-09-22 +142788 InChIKey WKCIPEFSZITGMF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142789 SMILE COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*])n1cnc2c1N=C(N)NC2=O C16H21N5O20P4R2 -4 Marvin 26.1 7 2026-09-22 +142795 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +142795 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +142795 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-22 +142796 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +142796 InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +142796 InChIKey NJQONZSFUKNYOY-JXOAFFINSA-K Marvin 26.1 7 2026-09-22 +142797 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O9P -3 Marvin 26.1 7 2026-09-22 +142797 InChI InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/p-3/t5-,6-,7-,9-/m1/s1 C10H12N2O9P -3 Marvin 26.1 7 2026-09-22 +142797 InChIKey IGWHDMPTQKSDTL-JXOAFFINSA-K Marvin 26.1 7 2026-09-22 +142798 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-22 +142798 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-22 +142798 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-22 +142800 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PR2S 0 Marvin 26.1 7 2026-09-22 +142802 SMILE CC1(O)CC(=O)c2c(O1)cc([O-])c1c(O)cc(O)cc21 C14H11O6 -1 Marvin 26.1 7 2026-09-22 +142802 InChI InChI=1S/C14H12O6/c1-14(19)5-10(18)13-7-2-6(15)3-8(16)12(7)9(17)4-11(13)20-14/h2-4,15-17,19H,5H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-22 +142802 InChIKey XHAKGHGCOBKEEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142805 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2cc([*])c([*])c([*])c2[*])[C@@H]1O C24H13O12R7 -2 Marvin 26.1 7 2026-09-22 +142830 SMILE CC[C@]12CCC[NH+]3CC[C@]4([C@@H]13)C(Nc1ccccc41)=C(C2)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +142830 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m1/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +142830 InChIKey GIGFIWJRTMBSRP-NJDAHSKKSA-O Marvin 26.1 7 2026-09-22 +142837 SMILE CCCCCCCC[C@@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +142837 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +142837 InChIKey VACHUYIREGFMSP-IAGOWNOFSA-M Marvin 26.1 7 2026-09-22 +142840 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-22 +142840 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-22 +142840 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-22 +142843 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-22 +142843 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-22 +142843 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-22 +142848 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-22 +142848 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +142848 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-22 +142849 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-22 +142849 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +142849 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-22 +142850 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +142850 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +142850 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-22 +142855 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PR2S 1 Marvin 26.1 7 2026-09-22 +142857 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +142861 SMILE CC(CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COS([O-])(=O)=O C56H81O6S -1 Marvin 26.1 7 2026-09-22 +142861 InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-22 +142861 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-22 +142863 SMILE [O-]C(=O)c1ccc(cc1)[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +142863 InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +142863 InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142864 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-22 +142864 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-22 +142864 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142865 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-22 +142865 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-22 +142865 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +142866 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +142866 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +142866 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-22 +142868 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-22 +142868 InChI InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +142868 InChIKey VGLBFRZJJZBAST-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-22 +142869 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-22 +142869 InChI InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +142869 InChIKey GEFJKNBTBQBFOH-WFASDCNBSA-N Marvin 26.1 7 2026-09-22 +142870 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-22 +142870 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-22 +142870 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-22 +142871 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-22 +142871 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-22 +142871 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +142872 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-22 +142872 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-22 +142872 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-22 +142876 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-22 +142876 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-22 +142876 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-22 +142877 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-22 +142877 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-22 +142877 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-22 +142886 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O14P -1 Marvin 26.1 7 2026-09-22 +142886 InChI InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- C12H22O14P -1 Marvin 26.1 7 2026-09-22 +142886 InChIKey FIIUDBCIQWHEHT-VOEMVRBLSA-M Marvin 26.1 7 2026-09-22 +142887 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-22 +142887 InChI InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/p-1/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20+,21-,22+,23-,24-/m1/s1 C24H42O24P -1 Marvin 26.1 7 2026-09-22 +142887 InChIKey PMUCECFZOHGHSS-PHIWOPILSA-M Marvin 26.1 7 2026-09-22 +142888 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-22 +142888 InChI InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/p-1/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m1/s1 C18H32O19P -1 Marvin 26.1 7 2026-09-22 +142888 InChIKey RQXSBVMUGIVOOA-SROYCTHLSA-M Marvin 26.1 7 2026-09-22 +142915 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-22 +142915 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-22 +142915 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-22 +142916 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-22 +142916 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-22 +142916 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-22 +142917 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-22 +142917 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-22 +142917 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-22 +142918 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-22 +142918 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-22 +142918 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-22 +142919 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-22 +142919 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +142919 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-22 +142920 SMILE CCCCCC(O)\C=C\C([O-])=O C9H15O3 -1 Marvin 26.1 7 2026-09-22 +142920 InChI InChI=1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h6-8,10H,2-5H2,1H3,(H,11,12)/p-1/b7-6+ C9H15O3 -1 Marvin 26.1 7 2026-09-22 +142920 InChIKey RLNIWODKAMVILO-VOTSOKGWSA-M Marvin 26.1 7 2026-09-22 +142928 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-22 +142928 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +142928 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-22 +142929 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-22 +142929 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +142929 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-22 +142930 SMILE CC(C)=CCCC(C)=CC([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-22 +142930 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1 C10H15O2 -1 Marvin 26.1 7 2026-09-22 +142930 InChIKey ZHYZQXUYZJNEHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +142939 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-22 +142939 InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H8O24P6 -10 Marvin 26.1 7 2026-09-22 +142939 InChIKey FFZGWHDHUIRNPY-KXXVROSKSA-D Marvin 26.1 7 2026-09-22 +142940 SMILE CCCCCCCCCCCCCCCC(=O)OCC(CO[*])O[*] C19H36O4R2 0 Marvin 26.1 7 2026-09-22 +142956 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +142956 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +142956 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-22 +142957 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +142957 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +142957 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-22 +142958 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-22 +142958 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-22 +142958 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-22 +142959 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-22 +142959 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-22 +142959 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-22 +142960 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-22 +142960 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-22 +142960 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-22 +142967 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +142967 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +142967 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +142969 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-22 +142969 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9-/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-22 +142969 InChIKey RACKNMPLNJKJHK-IGJIYHIXSA-K Marvin 26.1 7 2026-09-22 +142970 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +142970 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t8-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +142970 InChIKey KQWWDTIPDRWKGZ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +142971 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-22 +142971 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11-/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-22 +142971 InChIKey GKMWYFDLBOVUPV-KGFZYKRKSA-L Marvin 26.1 7 2026-09-22 +142972 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +142972 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11-/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +142972 InChIKey FFFKYGCGRTUBJH-KSBSHMNSSA-K Marvin 26.1 7 2026-09-22 +142973 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-22 +142973 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16-,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-22 +142973 InChIKey VJSIXUQLTJCRCS-FQVABMKWSA-G Marvin 26.1 7 2026-09-22 +142974 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O8 -1 Marvin 26.1 7 2026-09-22 +142974 InChI InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1 C26H43O8 -1 Marvin 26.1 7 2026-09-22 +142974 InChIKey KKMHFUKZHJOMJL-WZLBZGCNSA-M Marvin 26.1 7 2026-09-22 +142975 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O8 -1 Marvin 26.1 7 2026-09-22 +142975 InChI InChI=1S/C25H42O8/c1-17(15-23(29)32-13-8-6-4-5-7-12-22(27)28)14-21-25(31)24(30)20(16-33-21)11-9-10-18(2)19(3)26/h9-10,15,18-21,24-26,30-31H,4-8,11-14,16H2,1-3H3,(H,27,28)/p-1/b10-9+,17-15+/t18-,19+,20+,21+,24-,25+/m1/s1 C25H41O8 -1 Marvin 26.1 7 2026-09-22 +142975 InChIKey RJHPSMAZNAJFHT-YUDKCSBMSA-M Marvin 26.1 7 2026-09-22 +142976 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-22 +142976 InChI InChI=1S/C46H76N7O23P3S/c1-27(20-31-38(59)37(58)30(22-71-31)13-11-12-28(2)29(3)54)21-34(56)70-18-10-8-6-7-9-14-35(57)80-19-17-48-33(55)15-16-49-44(62)41(61)46(4,5)24-73-79(68,69)76-78(66,67)72-23-32-40(75-77(63,64)65)39(60)45(74-32)53-26-52-36-42(47)50-25-51-43(36)53/h11-12,21,25-26,28-32,37-41,45,54,58-61H,6-10,13-20,22-24H2,1-5H3,(H,48,55)(H,49,62)(H,66,67)(H,68,69)(H2,47,50,51)(H2,63,64,65)/p-5/b12-11+,27-21+/t28-,29+,30+,31+,32-,37-,38+,39-,40-,41+,45-/m1/s1 C46H71N7O23P3S -5 Marvin 26.1 7 2026-09-22 +142976 InChIKey GTZVPCXLFKVDJU-BPAGBPQKSA-I Marvin 26.1 7 2026-09-22 +142977 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-22 +142977 InChI InChI=1S/C47H78N7O23P3S/c1-28(21-32-39(60)38(59)31(23-72-32)14-12-13-29(2)30(3)55)22-35(57)71-19-11-9-7-6-8-10-15-36(58)81-20-18-49-34(56)16-17-50-45(63)42(62)47(4,5)25-74-80(69,70)77-79(67,68)73-24-33-41(76-78(64,65)66)40(61)46(75-33)54-27-53-37-43(48)51-26-52-44(37)54/h12-13,22,26-27,29-33,38-42,46,55,59-62H,6-11,14-21,23-25H2,1-5H3,(H,49,56)(H,50,63)(H,67,68)(H,69,70)(H2,48,51,52)(H2,64,65,66)/p-5/b13-12+,28-22+/t29-,30+,31+,32+,33-,38-,39+,40-,41-,42+,46-/m1/s1 C47H73N7O23P3S -5 Marvin 26.1 7 2026-09-22 +142977 InChIKey RTZDOFHFRVAJGR-IYGJNVRZSA-I Marvin 26.1 7 2026-09-22 +142979 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H52N5O8P 0 Marvin 26.1 7 2026-09-22 +142979 InChI InChI=1S/C30H52N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(36)43-44(39,40)41-20-23-26(37)27(38)30(42-23)35-22-34-25-28(31)32-21-33-29(25)35/h21-23,26-27,30,37-38H,2-20H2,1H3,(H,39,40)(H2,31,32,33)/t23-,26-,27-,30-/m1/s1 C30H52N5O8P 0 Marvin 26.1 7 2026-09-22 +142979 InChIKey IBBLAKBUPKFSJS-WFCSWSGSSA-N Marvin 26.1 7 2026-09-22 +142980 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H56N5O8P 0 Marvin 26.1 7 2026-09-22 +142980 InChI InChI=1S/C32H56N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(38)45-46(41,42)43-22-25-28(39)29(40)32(44-25)37-24-36-27-30(33)34-23-35-31(27)37/h23-25,28-29,32,39-40H,2-22H2,1H3,(H,41,42)(H2,33,34,35)/t25-,28-,29-,32-/m1/s1 C32H56N5O8P 0 Marvin 26.1 7 2026-09-22 +142980 InChIKey GSAWLIAMNVVWQN-FANUBLADSA-N Marvin 26.1 7 2026-09-22 +142984 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H48N5O8P 0 Marvin 26.1 7 2026-09-22 +142984 InChI InChI=1S/C28H48N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h19-21,24-25,28,35-36H,2-18H2,1H3,(H,37,38)(H2,29,30,31)/t21-,24-,25-,28-/m1/s1 C28H48N5O8P 0 Marvin 26.1 7 2026-09-22 +142984 InChIKey SWOLRYFPKWBFHG-VGSCBBJJSA-N Marvin 26.1 7 2026-09-22 +142990 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-22 +142990 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +142990 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-22 +143006 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +143006 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +143006 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +143007 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +143007 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +143007 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +143008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +143008 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +143008 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-22 +143009 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +143009 InChI InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-5/b8-7+/t21-,25-,26-,27+,31-/m1/s1 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +143009 InChIKey LQFMEOXXQRDBPP-BTOWARJYSA-I Marvin 26.1 7 2026-09-22 +143010 SMILE [Fe+3].OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10FeNO6 2 Marvin 26.1 7 2026-09-22 +143010 InChI InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-1/t6-;/m0./s1 C10H10FeNO6 2 Marvin 26.1 7 2026-09-22 +143010 InChIKey GRWHJFDPSIMTMT-RGMNGODLSA-M Marvin 26.1 7 2026-09-22 +143011 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-22 +143011 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-22 +143011 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-22 +143012 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 +143012 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12-;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 +143012 InChIKey BAYYDYBPOKJHII-FXMYHANSSA-L Marvin 26.1 7 2026-09-22 +143013 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-22 +143013 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,17,19-25,27-29,41-42H,16,18,26,30-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,29-17+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-22 +143013 InChIKey QWBRVLJPJJNHCQ-SDTALWBMSA-N Marvin 26.1 7 2026-09-22 +143018 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +143020 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26N3O16 -3 Marvin 26.1 7 2026-09-22 +143020 InChI InChI=1S/C30H29N3O16/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45)/p-3/t16-,17-,18-/m0/s1 C30H26N3O16 -3 Marvin 26.1 7 2026-09-22 +143020 InChIKey NTWRWGRCGVKQNS-BZSNNMDCSA-K Marvin 26.1 7 2026-09-22 +143021 SMILE OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C48H56N3O31 -3 Marvin 26.1 7 2026-09-22 +143021 InChI InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/p-3/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H56N3O31 -3 Marvin 26.1 7 2026-09-22 +143021 InChIKey ZSWUFDUOFUXWEE-DXZSBXLRSA-K Marvin 26.1 7 2026-09-22 +143022 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46N3O26 -3 Marvin 26.1 7 2026-09-22 +143022 InChI InChI=1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H46N3O26 -3 Marvin 26.1 7 2026-09-22 +143022 InChIKey KOWIASWMTAELML-VUCKQUTDSA-K Marvin 26.1 7 2026-09-22 +143023 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 +143023 InChI InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-3/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 +143023 InChIKey BVNRZRVHEIZRPP-AEZKMRPASA-K Marvin 26.1 7 2026-09-22 +143025 SMILE [O-]C(=O)[C@H]1CSC(=N1)c1nc2ccc(OS([O-])(=O)=O)cc2s1 C11H6N2O6S3 -2 Marvin 26.1 7 2026-09-22 +143025 InChI InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m1/s1 C11H6N2O6S3 -2 Marvin 26.1 7 2026-09-22 +143025 InChIKey LPKFAQWRYNJJRB-SSDOTTSWSA-L Marvin 26.1 7 2026-09-22 +143028 SMILE [O-]C(=O)[C@@H]1CSC(=N1)c1nc2ccc(OS([O-])(=O)=O)cc2s1 C11H6N2O6S3 -2 Marvin 26.1 7 2026-09-22 +143028 InChI InChI=1S/C11H8N2O6S3/c14-11(15)7-4-20-9(13-7)10-12-6-2-1-5(3-8(6)21-10)19-22(16,17)18/h1-3,7H,4H2,(H,14,15)(H,16,17,18)/p-2/t7-/m0/s1 C11H6N2O6S3 -2 Marvin 26.1 7 2026-09-22 +143028 InChIKey LPKFAQWRYNJJRB-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +143029 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +143029 InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12-/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +143029 InChIKey FSICMNGKCHFHGP-QOKIMYEXSA-N Marvin 26.1 7 2026-09-22 +143067 SMILE OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-22 +143067 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12-/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-22 +143067 InChIKey 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InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +143224 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-22 +143253 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6R2 2 Marvin 26.1 7 2026-09-22 +143254 SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9PR2 0 Marvin 26.1 7 2026-09-22 +143256 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +143256 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +143256 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-22 +143257 SMILE COc1cc(CCCO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143257 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143257 InChIKey SBLZVJIHPWRSQQ-HNAYVOBHSA-N Marvin 26.1 7 2026-09-22 +143258 SMILE COc1cc(CCCO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143258 InChI InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143258 InChIKey SBLZVJIHPWRSQQ-BEFAXECRSA-N Marvin 26.1 7 2026-09-22 +143259 SMILE COc1cc(C[C@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-22 +143259 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m1/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143259 InChIKey NKGIDUKYPKQLIB-NHZBNJEXSA-N Marvin 26.1 7 2026-09-22 +143260 SMILE COc1cc(C[C@@H](CO)c2cc(\C=C\CO)cc(OC)c2O)ccc1O C20H24O6 0 Marvin 26.1 7 2026-09-22 +143260 InChI InChI=1S/C20H24O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-6,9-11,15,21-24H,7-8,12H2,1-2H3/b4-3+/t15-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +143260 InChIKey NKGIDUKYPKQLIB-BWPKMQGJSA-N Marvin 26.1 7 2026-09-22 +143262 SMILE COc1cc(C[C@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-22 +143262 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m1/s1 C20H26O6 0 Marvin 26.1 7 2026-09-22 +143262 InChIKey QTGXBVBJDIWUBL-OAHLLOKOSA-N Marvin 26.1 7 2026-09-22 +143263 SMILE COc1cc(C[C@@H](CO)c2cc(CCCO)cc(OC)c2O)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-22 +143263 InChI InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3/t15-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-22 +143263 InChIKey QTGXBVBJDIWUBL-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +143271 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1OC C19H24NO4 1 Marvin 26.1 7 2026-09-22 +143271 InChI InChI=1S/C19H23NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-5,9-11,15,20-21H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +143271 InChIKey YUUVQMNYXHZRSK-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +143272 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C19H32N3O12R2 1 Marvin 26.1 7 2026-09-22 +143273 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +143273 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +143273 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +143274 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +143274 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +143274 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143275 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCc1c[nH]c2ccccc12)C([O-])=O C17H18N3O4 -3 Marvin 26.1 7 2026-09-22 +143275 InChI InChI=1S/C17H21N3O4/c18-15(21)9-8-14(17(23)24)20-16(22)7-3-4-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19H,3-4,7-9H2,(H2,18,21)(H,20,22)(H,23,24)/p-3/t14-/m0/s1 C17H18N3O4 -3 Marvin 26.1 7 2026-09-22 +143275 InChIKey DGZSVIAYDFRXQW-AWEZNQCLSA-K Marvin 26.1 7 2026-09-22 +143276 SMILE [NH3+]CCC(Cl)C[C@H]([NH3+])C([O-])=O C6H14ClN2O2 1 Marvin 26.1 7 2026-09-22 +143276 InChI InChI=1S/C6H13ClN2O2/c7-4(1-2-8)3-5(9)6(10)11/h4-5H,1-3,8-9H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H14ClN2O2 1 Marvin 26.1 7 2026-09-22 +143276 InChIKey RARMVOFXKPZWMG-AKGZTFGVSA-O Marvin 26.1 7 2026-09-22 +143277 SMILE [O-]C(=O)CCCOc1ccc(Cl)cc1Cl C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-22 +143277 InChI InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)/p-1 C10H9Cl2O3 -1 Marvin 26.1 7 2026-09-22 +143277 InChIKey YIVXMZJTEQBPQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143278 SMILE [O-]C(=N)CC[C@H](N=C([O-])CCCOc1ccc(Cl)cc1Cl)C([O-])=O C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-22 +143278 InChI InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/p-3/t11-/m0/s1 C15H15Cl2N2O5 -3 Marvin 26.1 7 2026-09-22 +143278 InChIKey KDJOGNVMKQDCJK-NSHDSACASA-K Marvin 26.1 7 2026-09-22 +143279 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]([NH2+][*])C([*])=O C11H19N2O7R2 1 Marvin 26.1 7 2026-09-22 +143280 SMILE [O-]C(CCCc1c[nH]c2ccccc12)=N[C@@H](CS)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-22 +143280 InChI InChI=1S/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-22 +143280 InChIKey LXMVSQPUILWDOQ-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +143285 SMILE [NH3+][C@@H](CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-22 +143285 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1 C5H7NO2 0 Marvin 26.1 7 2026-09-22 +143285 InChIKey DGYHPLMPMRKMPD-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +143286 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#C)C([O-])=O)C([O-])=O C10H12N2O5 -2 Marvin 26.1 7 2026-09-22 +143286 InChI InChI=1S/C10H14N2O5/c1-2-3-7(10(16)17)12-8(13)5-4-6(11)9(14)15/h1,6-7H,3-5,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H12N2O5 -2 Marvin 26.1 7 2026-09-22 +143286 InChIKey ZQMGEQGKFKWRLU-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +143287 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H]([C@H](O)C#C)C([O-])=O)C([O-])=O C10H12N2O6 -2 Marvin 26.1 7 2026-09-22 +143287 InChI InChI=1S/C10H14N2O6/c1-2-6(13)8(10(17)18)12-7(14)4-3-5(11)9(15)16/h1,5-6,8,13H,3-4,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t5-,6+,8-/m0/s1 C10H12N2O6 -2 Marvin 26.1 7 2026-09-22 +143287 InChIKey KTLVUFLBLWWBNE-BBVRLYRLSA-L Marvin 26.1 7 2026-09-22 +143526 SMILE CCCCC\C=C\C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-22 +143526 InChI InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/p-1/b7-6+ C8H13O2 -1 Marvin 26.1 7 2026-09-22 +143526 InChIKey CWMPPVPFLSZGCY-VOTSOKGWSA-M Marvin 26.1 7 2026-09-22 +143530 SMILE CCCCCCCCCCCCCCCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +143530 InChI InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +143530 InChIKey GBZDALHFANHWOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143531 SMILE CCCCCCCCCCCCCCCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +143531 InChI InChI=1S/C40H72N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(2)39(52)68-23-22-42-30(48)20-21-43-37(51)34(50)40(3,4)25-61-67(58,59)64-66(56,57)60-24-29-33(63-65(53,54)55)32(49)38(62-29)47-27-46-31-35(41)44-26-45-36(31)47/h26-29,32-34,38,49-50H,5-25H2,1-4H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +143531 InChIKey BKWDZUVHXBVCDT-WFSMWQGZSA-I Marvin 26.1 7 2026-09-22 +143532 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-22 +143532 InChI InChI=1S/C41H68N7O20P3S/c1-4-5-8-11-25(49)14-15-27-26(28(50)20-29(27)51)12-9-6-7-10-13-32(53)72-19-18-43-31(52)16-17-44-39(56)36(55)41(2,3)22-65-71(62,63)68-70(60,61)64-21-30-35(67-69(57,58)59)34(54)40(66-30)48-24-47-33-37(42)45-23-46-38(33)48/h6,9,14-15,23-30,34-36,40,49-51,54-55H,4-5,7-8,10-13,16-22H2,1-3H3,(H,43,52)(H,44,56)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-5/b9-6-,15-14+/t25-,26+,27+,28-,29+,30+,34+,35+,36-,40+/m0/s1 C41H63N7O20P3S -5 Marvin 26.1 7 2026-09-22 +143532 InChIKey SQSDFKGORGQPEL-XIAPILJESA-I Marvin 26.1 7 2026-09-22 +143533 SMILE CC(C)CCCC(C)C([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-22 +143533 InChI InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1 C9H17O2 -1 Marvin 26.1 7 2026-09-22 +143533 InChIKey MDAPKSVKYITQHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143535 SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2R3S 1 Marvin 26.1 7 2026-09-22 +143547 SMILE CCCCCCCC(=O)O[C@H](C)[C@H]([NH2+][*])C([*])=O C12H22NO3R2 1 Marvin 26.1 7 2026-09-22 +143548 SMILE CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C11H20NO3R2 1 Marvin 26.1 7 2026-09-22 +143549 SMILE CCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C13H24NO3R2 1 Marvin 26.1 7 2026-09-22 +143550 SMILE C[C@@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +143550 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +143550 InChIKey DYUSFBWNOCHOFP-RRFJBIMHSA-N Marvin 26.1 7 2026-09-22 +143551 SMILE C[C@H](CCC=C(C)C)[C@@]12C[C@@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +143551 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +143551 InChIKey DYUSFBWNOCHOFP-RBSFLKMASA-N Marvin 26.1 7 2026-09-22 +143553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-22 +143553 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-22 +143553 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-22 +143554 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-22 +143554 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-22 +143554 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +143555 SMILE CCCC(C)(O)CC([O-])=O C7H13O3 -1 Marvin 26.1 7 2026-09-22 +143555 InChI InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1 C7H13O3 -1 Marvin 26.1 7 2026-09-22 +143555 InChIKey RGRNSTGIHROKJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143556 SMILE CCCC(C)(O)CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H19N2O5 -3 Marvin 26.1 7 2026-09-22 +143556 InChI InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-3/t8-,12?/m0/s1 C12H19N2O5 -3 Marvin 26.1 7 2026-09-22 +143556 InChIKey VICYTSBIRVLSRJ-KBPLZSHQSA-K Marvin 26.1 7 2026-09-22 +143557 SMILE CCC\C(C)=C\C(\O)=N\[C@@H](CCC([O-])=N)C([O-])=O C12H18N2O4 -2 Marvin 26.1 7 2026-09-22 +143557 InChI InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-2/b8-7+/t9-/m0/s1 C12H18N2O4 -2 Marvin 26.1 7 2026-09-22 +143557 InChIKey AUBGCRXOZPJJJG-FLOXNTQESA-L Marvin 26.1 7 2026-09-22 +143558 SMILE CCC\C(C)=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-22 +143558 InChI InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-22 +143558 InChIKey NTWSIWWJPQHFTO-AATRIKPKSA-M Marvin 26.1 7 2026-09-22 +143563 SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35OR 0 Marvin 26.1 7 2026-09-22 +143566 SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2R 0 Marvin 26.1 7 2026-09-22 +143568 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2R 0 Marvin 26.1 7 2026-09-22 +143569 SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3R -1 Marvin 26.1 7 2026-09-22 +143570 SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31OR 0 Marvin 26.1 7 2026-09-22 +143572 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +143572 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +143572 InChIKey LEUVIESGHNFBEK-FSDUGWFMSA-N Marvin 26.1 7 2026-09-22 +143573 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-22 +143573 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +143573 InChIKey GFGANDKVOKQAGH-FSDUGWFMSA-N Marvin 26.1 7 2026-09-22 +143574 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +143574 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +143574 InChIKey MYWAIWDQTCHPTH-USCJBPCASA-M Marvin 26.1 7 2026-09-22 +143575 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-22 +143575 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-22 +143575 InChIKey JHIWIFRQJXLNEU-GSQAGGHASA-M Marvin 26.1 7 2026-09-22 +143576 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5R2 0 Marvin 26.1 7 2026-09-22 +143593 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8R2 0 Marvin 26.1 7 2026-09-22 +143594 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C16H27NO13R2 0 Marvin 26.1 7 2026-09-22 +143595 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13R 0 Marvin 26.1 7 2026-09-22 +143611 SMILE C[C@H]1[C@]2(C)[C@H](C)C(=C)[C@H](C)[C@@]1(C)C(C)=C2C C16H26 0 Marvin 26.1 7 2026-09-22 +143611 InChI InChI=1S/C16H26/c1-9-10(2)15(7)12(4)13(5)16(8,11(9)3)14(15)6/h10-11,14H,1H2,2-8H3/t10-,11+,14+,15-,16+ C16H26 0 Marvin 26.1 7 2026-09-22 +143611 InChIKey GXPHTJFKVOCWKQ-SJDUDGTJSA-N Marvin 26.1 7 2026-09-22 +143612 SMILE C[C@@H]1[C@@H](C)[C@](C)(CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)C(C)=C1C C16H27O7P2 -3 Marvin 26.1 7 2026-09-22 +143612 InChI InChI=1S/C16H30O7P2/c1-11(8-10-22-25(20,21)23-24(17,18)19)7-9-16(6)14(4)12(2)13(3)15(16)5/h8,12,14H,7,9-10H2,1-6H3,(H,20,21)(H2,17,18,19)/p-3/b11-8+/t12-,14+,16-/m0/s1 C16H27O7P2 -3 Marvin 26.1 7 2026-09-22 +143612 InChIKey ZODJECNQEXUGEC-WBUYXRLSSA-K Marvin 26.1 7 2026-09-22 +143613 SMILE NC1=NC(=O)N(C=C1C[C@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9PR2 -1 Marvin 26.1 7 2026-09-22 +143614 SMILE NC1=NC(=O)N(C=C1C[C@@H](O)[C@@H](O)CO)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C13H19N3O9PR2 -1 Marvin 26.1 7 2026-09-22 +143622 SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6R2 -1 Marvin 26.1 7 2026-09-22 +143624 SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +143624 InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +143624 InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-22 +143658 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +143658 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +143658 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-22 +143701 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-22 +143701 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H14N5O13P2 -3 Marvin 26.1 7 2026-09-22 +143701 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-22 +143702 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O10P2R2Se -2 Marvin 26.1 7 2026-09-22 +143703 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-22 +143703 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-22 +143703 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-22 +143705 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-22 +143705 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-22 +143705 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-22 +143706 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-22 +143706 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-22 +143706 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-22 +143707 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +143707 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +143707 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-22 +143722 SMILE CCCCCCCC([O-])=[NH+]c1ccccc1C([O-])=O C15H20NO3 -1 Marvin 26.1 7 2026-09-22 +143722 InChI InChI=1S/C15H21NO3/c1-2-3-4-5-6-11-14(17)16-13-10-8-7-9-12(13)15(18)19/h7-10H,2-6,11H2,1H3,(H,16,17)(H,18,19)/p-1 C15H20NO3 -1 Marvin 26.1 7 2026-09-22 +143722 InChIKey DIBJPKPIMHBNDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +143771 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45FeN3O25 1 Marvin 26.1 7 2026-09-22 +143771 InChI InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H45FeN3O25 1 Marvin 26.1 7 2026-09-22 +143771 InChIKey GDDKOOSAVSOPQR-GYQOYKAHSA-L Marvin 26.1 7 2026-09-22 +143772 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 +143772 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 +143772 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-22 +143773 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46FeN3O26 0 Marvin 26.1 7 2026-09-22 +143773 InChI InChI=1S/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H46FeN3O26 0 Marvin 26.1 7 2026-09-22 +143773 InChIKey TVPDLHGLFXAKQV-GYQOYKAHSA-K Marvin 26.1 7 2026-09-22 +143774 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 +143774 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 +143774 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-22 +143775 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 +143775 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 +143775 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-22 +143776 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-22 +143776 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14-,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 C32H38FeN2O21 1 Marvin 26.1 7 2026-09-22 +143776 InChIKey GCFJENJKAKJHRU-YOSWHHHASA-L Marvin 26.1 7 2026-09-22 +143777 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20FeNO11 2 Marvin 26.1 7 2026-09-22 +143777 InChI InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-1/t7-,9+,11+,12-,13+,14-;/m0./s1 C16H20FeNO11 2 Marvin 26.1 7 2026-09-22 +143777 InChIKey XQDCQPPMOATTGF-CSCLAODDSA-M Marvin 26.1 7 2026-09-22 +143778 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-22 +143778 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-22 +143778 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-22 +143779 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +143779 InChI InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +143779 InChIKey MQWIFDHBNGIVPO-KYOSRNDESA-N Marvin 26.1 7 2026-09-22 +143783 SMILE C\C(=C\NC([O-])=[NH2+])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +143783 InChI InChI=1S/C5H8N2O3/c1-3(4(8)9)2-7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2- C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +143783 InChIKey XHTOIFCGKIBYRK-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +143788 SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-22 +143788 InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-22 +143788 InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-22 +143789 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5RS -1 Marvin 26.1 7 2026-09-22 +143791 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(c1)C([O-])=O C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +143791 InChI InChI=1S/C29H40N7O19P3S/c1-29(2,22(39)25(40)32-7-6-18(37)31-8-9-59-28(43)16-5-3-4-15(10-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,20-,21-,22+,26-/m1/s1 C29H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +143791 InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-22 +143794 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +143794 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +143794 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +143807 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1N1C=CC([O-])=NC1=O)N1C=CC([O-])=NC1=O C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-22 +143807 InChI InChI=1S/C18H22N4O16P2/c23-9-1-3-21(17(27)19-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)22-4-2-10(24)20-18(22)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H,19,23,27)(H,20,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H18N4O16P2 -4 Marvin 26.1 7 2026-09-22 +143807 InChIKey ADHSUZMEJHOWOL-NCOIDOBVSA-J Marvin 26.1 7 2026-09-22 +143809 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)N1C=CC([O-])=NC1=O C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-22 +143809 InChI InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-12(29)14-8(38-18)4-36-41(31,32)39-13-7(3-35-42(33,34)40-14)37-17(11(13)28)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/p-2/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1 C19H21N7O14P2 -2 Marvin 26.1 7 2026-09-22 +143809 InChIKey CYVLWDUVMGUTIY-KPKSGTNCSA-L Marvin 26.1 7 2026-09-22 +143810 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-22 +143810 InChI InChI=1S/C30H35N15O19P3/c31-21-12-23(36-4-34-21)43(6-38-12)27-15(46)18-10(60-27)2-57-67(54,55)64-20-11(61-29(17(20)48)45-8-40-14-25(45)41-30(33)42-26(14)49)3-58-66(52,53)63-19-9(1-56-65(50,51)62-18)59-28(16(19)47)44-7-39-13-22(32)35-5-37-24(13)44/h4-11,15-20,27-29,46-48H,1-3H2,(H9-,31,32,33,34,35,36,37,41,42,49,50,51,52,53,54,55)/q-1/p-2/t9-,10-,11-,15-,16-,17-,18-,19-,20-,27-,28-,29-/m1/s1 C30H33N15O19P3 -3 Marvin 26.1 7 2026-09-22 +143810 InChIKey ARXWQBCYQATMJO-ZQWUJQRXSA-L Marvin 26.1 7 2026-09-22 +143811 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[C@@H]12)N1C=CC([O-])=NC1=O)N1C=CC(=N)N=C1[O-] C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-22 +143811 InChI InChI=1S/C18H23N5O15P2/c19-9-1-3-22(17(27)20-9)15-11(25)13-7(35-15)5-33-40(31,32)38-14-8(6-34-39(29,30)37-13)36-16(12(14)26)23-4-2-10(24)21-18(23)28/h1-4,7-8,11-16,25-26H,5-6H2,(H,29,30)(H,31,32)(H2,19,20,27)(H,21,24,28)/p-4/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H19N5O15P2 -4 Marvin 26.1 7 2026-09-22 +143811 InChIKey ZYYFMINQGWQYTI-NCOIDOBVSA-J Marvin 26.1 7 2026-09-22 +143812 SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-22 +143812 InChI InChI=1S/C10H18N4O6S2/c11-5(9(19)13-1-7(15)16)3-21-22-4-6(12)10(20)14-2-8(17)18/h5-6H,1-4,11-12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18)/p-2/t5-,6-/m0/s1 C10H16N4O6S2 -2 Marvin 26.1 7 2026-09-22 +143812 InChIKey KDJVKDYFFTWHBO-WDSKDSINSA-L Marvin 26.1 7 2026-09-22 +143860 SMILE COC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O9PR2 -1 Marvin 26.1 7 2026-09-22 +143864 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCC C31H62N2O6P -1 Marvin 26.1 7 2026-09-22 +143864 InChI InChI=1S/C31H63N2O6P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-30(34)29(28-39-40(36,37)38-27-26-32)33-31(35)25-23-21-19-16-12-10-8-6-4-2/h22,24,29-30,34H,3-21,23,25-28,32H2,1-2H3,(H,33,35)(H,36,37)/p-1/b24-22+/t29-,30+/m0/s1 C31H62N2O6P -1 Marvin 26.1 7 2026-09-22 +143864 InChIKey ZIEWVPJUBVRCAL-DQBIDPIGSA-M Marvin 26.1 7 2026-09-22 +143865 SMILE CCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C29H54NO5P -2 Marvin 26.1 7 2026-09-22 +143865 InChI InChI=1S/C29H56NO5P/c1-3-5-7-9-11-13-14-15-17-18-20-22-24-28-27(26-34-36(32,33)35-28)30-29(31)25-23-21-19-16-12-10-8-6-4-2/h22,24,27-28H,3-21,23,25-26H2,1-2H3,(H,30,31)(H,32,33)/p-2/b24-22+/t27-,28+/m0/s1 C29H54NO5P -2 Marvin 26.1 7 2026-09-22 +143865 InChIKey WCWADZSYRHRKHD-LVDQGNEYSA-L Marvin 26.1 7 2026-09-22 +143866 SMILE CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C16H34NO7P 0 Marvin 26.1 7 2026-09-22 +143866 InChI InChI=1S/C16H34NO7P/c1-5-6-7-8-9-10-16(19)22-13-15(18)14-24-25(20,21)23-12-11-17(2,3)4/h15,18H,5-14H2,1-4H3/t15-/m1/s1 C16H34NO7P 0 Marvin 26.1 7 2026-09-22 +143866 InChIKey ZVPMBHRQDPDKEF-OAHLLOKOSA-N Marvin 26.1 7 2026-09-22 +143876 SMILE CCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C11H20O6P -1 Marvin 26.1 7 2026-09-22 +143876 InChI InChI=1S/C11H21O6P/c1-2-3-4-5-6-7-11(12)15-8-10-9-16-18(13,14)17-10/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m1/s1 C11H20O6P -1 Marvin 26.1 7 2026-09-22 +143876 InChIKey JNXSWFMVPGGUBM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +143877 SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +143877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +143877 InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +143878 SMILE CC(O)=N[C@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +143878 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m1/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +143878 InChIKey CBQJSKKFNMDLON-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +143879 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-22 +143879 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m0/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-22 +143879 InChIKey KSMRODHGGIIXDV-YFKPBYRVSA-K Marvin 26.1 7 2026-09-22 +143880 SMILE CC([O-])=N[C@H](CCC([O-])=N)C([O-])=O C7H9N2O4 -3 Marvin 26.1 7 2026-09-22 +143880 InChI InChI=1S/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/p-3/t5-/m1/s1 C7H9N2O4 -3 Marvin 26.1 7 2026-09-22 +143880 InChIKey KSMRODHGGIIXDV-RXMQYKEDSA-K Marvin 26.1 7 2026-09-22 +143882 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C17H32O6P -1 Marvin 26.1 7 2026-09-22 +143882 InChI InChI=1S/C17H33O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)21-14-16-15-22-24(19,20)23-16/h16H,2-15H2,1H3,(H,19,20)/p-1/t16-/m1/s1 C17H32O6P -1 Marvin 26.1 7 2026-09-22 +143882 InChIKey MSZPBSMTOOJTEX-MRXNPFEDSA-M Marvin 26.1 7 2026-09-22 +143883 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCC C24H44NO5P -2 Marvin 26.1 7 2026-09-22 +143883 InChI InChI=1S/C24H46NO5P/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23-22(21-29-31(27,28)30-23)25-24(26)20-17-6-4-2/h18-19,22-23H,3-17,20-21H2,1-2H3,(H,25,26)(H,27,28)/p-2/b19-18+/t22-,23+/m0/s1 C24H44NO5P -2 Marvin 26.1 7 2026-09-22 +143883 InChIKey LEQIFDXNJJECKQ-QFWQFVLDSA-L Marvin 26.1 7 2026-09-22 +143884 SMILE CCCCCCCCCCCCC\C=C\[C@H]1OP([O-])(=O)OC[C@@H]1N=C([O-])CCCCCCCCCCC C30H56NO5P -2 Marvin 26.1 7 2026-09-22 +143884 InChI InChI=1S/C30H58NO5P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29-28(27-35-37(33,34)36-29)31-30(32)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29H,3-22,24,26-27H2,1-2H3,(H,31,32)(H,33,34)/p-2/b25-23+/t28-,29+/m0/s1 C30H56NO5P -2 Marvin 26.1 7 2026-09-22 +143884 InChIKey QSUSTOFGUONMHK-VARSQMIESA-L Marvin 26.1 7 2026-09-22 +143890 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +143890 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +143890 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +143891 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6PR2 0 Marvin 26.1 7 2026-09-22 +143892 SMILE [O-]P1(=O)OC[C@H](NC([*])=O)[C@@H]([*])O1 C4H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +143893 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H]1COP([O-])(=O)O1 C19H36O6P -1 Marvin 26.1 7 2026-09-22 +143893 InChI InChI=1S/C19H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(20)23-16-18-17-24-26(21,22)25-18/h18H,2-17H2,1H3,(H,21,22)/p-1/t18-/m1/s1 C19H36O6P -1 Marvin 26.1 7 2026-09-22 +143893 InChIKey WLYRJURLXSFXRK-GOSISDBHSA-M Marvin 26.1 7 2026-09-22 +143898 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-22 +143898 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +143898 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +143899 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-22 +143899 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +143899 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +143900 SMILE CC(C)=C[C@@H]1[C@@H](C([O-])=O)C1(C)C C10H15O2 -1 Marvin 26.1 7 2026-09-22 +143900 InChI InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1 C10H15O2 -1 Marvin 26.1 7 2026-09-22 +143900 InChIKey XLOPRKKSAJMMEW-SFYZADRCSA-M Marvin 26.1 7 2026-09-22 +143905 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-22 +143905 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-22 +143905 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-22 +143908 SMILE CCCCCC\C=C\C([O-])=O C9H15O2 -1 Marvin 26.1 7 2026-09-22 +143908 InChI InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/p-1/b8-7+ C9H15O2 -1 Marvin 26.1 7 2026-09-22 +143908 InChIKey ADLXTJMPCFOTOO-BQYQJAHWSA-M Marvin 26.1 7 2026-09-22 +143912 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-22 +143912 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-22 +143912 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +143913 SMILE CCCC\C=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-22 +143913 InChI InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-22 +143913 InChIKey YURNCBVQZBJDAJ-AATRIKPKSA-M Marvin 26.1 7 2026-09-22 +143914 SMILE C[C@@H](CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-22 +143914 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1 C10H17O2 -1 Marvin 26.1 7 2026-09-22 +143914 InChIKey GJWSUKYXUMVMGX-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +143915 SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +143947 SMILE [O-]P1(=O)OC[C@@H](COC([*])=O)O1 C4H5O6PR -1 Marvin 26.1 7 2026-09-22 +143949 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +143949 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +143949 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +143950 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +143950 InChI InChI=1S/C31H50N7O17P3S/c1-16(2)11-17-20(31(17,5)6)29(43)59-10-9-33-19(39)7-8-34-27(42)24(41)30(3,4)13-52-58(49,50)55-57(47,48)51-12-18-23(54-56(44,45)46)22(40)28(53-18)38-15-37-21-25(32)35-14-36-26(21)38/h11,14-15,17-18,20,22-24,28,40-41H,7-10,12-13H2,1-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +143950 InChIKey IOIRXYHMXCHGNR-JRAGNYAJSA-I Marvin 26.1 7 2026-09-22 +143951 SMILE CC\C=C/CC1=C(C)[C@@H](O)CC1=O C11H16O2 0 Marvin 26.1 7 2026-09-22 +143951 InChI InChI=1S/C11H16O2/c1-3-4-5-6-9-8(2)10(12)7-11(9)13/h4-5,10,12H,3,6-7H2,1-2H3/b5-4-/t10-/m0/s1 C11H16O2 0 Marvin 26.1 7 2026-09-22 +143951 InChIKey SVRKACAGHUZSGU-LWTINBJPSA-N Marvin 26.1 7 2026-09-22 +143952 SMILE C\C=C/CC1=C(C)[C@@H](O)CC1=O C10H14O2 0 Marvin 26.1 7 2026-09-22 +143952 InChI InChI=1S/C10H14O2/c1-3-4-5-8-7(2)9(11)6-10(8)12/h3-4,9,11H,5-6H2,1-2H3/b4-3-/t9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +143952 InChIKey YLKLJBPHNWWPSF-TYRPZCRBSA-N Marvin 26.1 7 2026-09-22 +143953 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +143953 InChI InChI=1S/C32H50N7O19P3S/c1-16(29(44)53-6)11-17-20(32(17,4)5)30(45)62-10-9-34-19(40)7-8-35-27(43)24(42)31(2,3)13-55-61(51,52)58-60(49,50)54-12-18-23(57-59(46,47)48)22(41)28(56-18)39-15-38-21-25(33)36-14-37-26(21)39/h11,14-15,17-18,20,22-24,28,41-42H,7-10,12-13H2,1-6H3,(H,34,40)(H,35,43)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b16-11+/t17-,18-,20+,22-,23-,24+,28-/m1/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +143953 InChIKey WNKXMJIVIPXJRK-JBVDTTRUSA-I Marvin 26.1 7 2026-09-22 +143954 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143954 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143954 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-22 +143955 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-22 +143955 InChI InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-22 +143955 InChIKey AXEUUXHMKSPQAI-YTJHIPEWSA-L Marvin 26.1 7 2026-09-22 +143956 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143956 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143956 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-22 +143957 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-22 +143957 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-22 +143957 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-22 +143958 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-22 +143958 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-22 +143958 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-22 +143959 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-22 +143959 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-22 +143959 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-22 +143960 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +143960 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +143960 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-22 +143961 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143961 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +143961 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-22 +143963 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O13P3R -3 Marvin 26.1 7 2026-09-22 +143964 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O14P3R -3 Marvin 26.1 7 2026-09-22 +143965 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-22 +143965 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(41-19)1-39-44(35,36)43-45(37,38)40-2-8-12(32)14(34)20(42-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O13P2 -1 Marvin 26.1 7 2026-09-22 +143965 InChIKey AKDJDUXNKGWGAZ-XPWFQUROSA-M Marvin 26.1 7 2026-09-22 +143969 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O10P2R -2 Marvin 26.1 7 2026-09-22 +143970 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H12N5O11P2R -2 Marvin 26.1 7 2026-09-22 +143971 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)C(=O)N1 C20H23N10O18P3R -3 Marvin 26.1 7 2026-09-22 +143973 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C20H24N10O17P3R -2 Marvin 26.1 7 2026-09-22 +143974 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H27N10O17P3R -1 Marvin 26.1 7 2026-09-22 +143975 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H26N10O18P3R -2 Marvin 26.1 7 2026-09-22 +143976 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3R -1 Marvin 26.1 7 2026-09-22 +143977 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C22H28N10O18P3R -2 Marvin 26.1 7 2026-09-22 +143978 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]1O C10H12N5O7PR -1 Marvin 26.1 7 2026-09-22 +143979 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O8PR -2 Marvin 26.1 7 2026-09-22 +144019 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1O[*] C5H7O7PR2 -2 Marvin 26.1 7 2026-09-22 +144021 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H34N10O23P4R2 -2 Marvin 26.1 7 2026-09-22 +144022 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C26H33N10O24P4R2 -3 Marvin 26.1 7 2026-09-22 +144023 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-22 +144023 InChI InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C21H27N10O17P3 -2 Marvin 26.1 7 2026-09-22 +144023 InChIKey QQOHNVHGNZYSBP-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +144024 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3[N-]C(=[NH2+])N=C4[O-])[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C21H25N10O18P3 -4 Marvin 26.1 7 2026-09-22 +144024 InChI InChI=1S/C21H28N10O18P3/c1-29-5-31(15-9(29)17(37)28-21(23)26-15)19-13(35)11(33)7(47-19)3-45-51(40,41)49-52(42,43)48-50(38,39)44-2-6-10(32)12(34)18(46-6)30-4-24-8-14(30)25-20(22)27-16(8)36/h4-7,10-13,18-19,32-35H,2-3H2,1H3,(H7-2,22,23,25,26,27,28,36,37,38,39,40,41,42,43)/q-1/p-3/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C21H26N10O18P3 -3 Marvin 26.1 7 2026-09-22 +144024 InChIKey JSCMSCFVQBIFHA-INFSMZHSSA-K Marvin 26.1 7 2026-09-22 +144029 SMILE NC(=O)c1ccc[n+](c1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C26H33N7O20P3R2 -1 Marvin 26.1 7 2026-09-22 +144034 SMILE CC\C=C/CC(OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +144034 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+ C18H29O4 -1 Marvin 26.1 7 2026-09-22 +144034 InChIKey UYQGVDXDXBAABN-JDTPQGGVSA-M Marvin 26.1 7 2026-09-22 +144040 SMILE CC(O)CCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +144040 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2- C18H33O3 -1 Marvin 26.1 7 2026-09-22 +144040 InChIKey UMIZOHMCQYCZRX-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +144041 SMILE CC(O)CCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +144041 InChI InChI=1S/C18H32O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,17,19H,4-6,8,10-16H2,1H3,(H,20,21)/p-1/b3-2-,9-7- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +144041 InChIKey PLKBLKWFUGXKDQ-YXRHTCTQSA-M Marvin 26.1 7 2026-09-22 +144045 SMILE CC(O)[*]C(O)=O C3H6O3R 0 Marvin 26.1 7 2026-09-22 +144048 SMILE OCCCCCC\C=C/CCCCCCCC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-22 +144048 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1,3,17H,2,4-15H2,(H,18,19)/p-1/b3-1- C16H29O3 -1 Marvin 26.1 7 2026-09-22 +144048 InChIKey RPQJFAIEPUKQHK-IWQZZHSRSA-M Marvin 26.1 7 2026-09-22 +144051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@H]1O C15H19N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +144055 SMILE COc1cc(ccc1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +144055 InChI InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +144055 InChIKey IZQSVPBOUDKVDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144057 SMILE CC(CCCCCC\C=C/CCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H43O8 -1 Marvin 26.1 7 2026-09-22 +144057 InChI InChI=1S/C24H44O8/c1-18(31-24-23(30)22(29)21(28)19(17-25)32-24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20(26)27/h2-3,18-19,21-25,28-30H,4-17H2,1H3,(H,26,27)/p-1/b3-2-/t18?,19-,21-,22+,23-,24-/m1/s1 C24H43O8 -1 Marvin 26.1 7 2026-09-22 +144057 InChIKey URYIEBAECVJCIQ-GBUXOBLISA-M Marvin 26.1 7 2026-09-22 +144058 SMILE CC(CCCCCC\C=C/CCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C30H53O13 -1 Marvin 26.1 7 2026-09-22 +144058 InChI InChI=1S/C30H54O13/c1-19(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(33)34)40-30-28(26(38)24(36)21(18-32)42-30)43-29-27(39)25(37)23(35)20(17-31)41-29/h2-3,19-21,23-32,35-39H,4-18H2,1H3,(H,33,34)/p-1/b3-2-/t19?,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1 C30H53O13 -1 Marvin 26.1 7 2026-09-22 +144058 InChIKey MRMIIYJPIRIFCV-QNFSESTQSA-M Marvin 26.1 7 2026-09-22 +144061 SMILE OC[C@H]1O[C@@H](OCCCCCCCC\C=C/CCCCCCCC([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C24H43O8 -1 Marvin 26.1 7 2026-09-22 +144061 InChI InChI=1S/C24H44O8/c25-18-19-21(28)22(29)23(30)24(32-19)31-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-20(26)27/h1-2,19,21-25,28-30H,3-18H2,(H,26,27)/p-1/b2-1-/t19-,21-,22+,23-,24-/m1/s1 C24H43O8 -1 Marvin 26.1 7 2026-09-22 +144061 InChIKey IWRYUGLEERCEKN-SBUXAMOSSA-M Marvin 26.1 7 2026-09-22 +144067 SMILE [O-]C(=O)CCCCCCCCCCC=O C12H21O3 -1 Marvin 26.1 7 2026-09-22 +144067 InChI InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-22 +144067 InChIKey KGEACANGAYABKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144068 SMILE [O-]C(=O)CCCCCCCCCCCCCCC=O C16H29O3 -1 Marvin 26.1 7 2026-09-22 +144068 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-22 +144068 InChIKey NKVUEIHJDGURIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144095 SMILE [O-]C(=O)CC(CSC[C@H]([NH2+][*])C([*])=O)C([O-])=O C8H10NO5R2S -1 Marvin 26.1 7 2026-09-22 +144096 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(OC)c1 C19H18O7 0 Marvin 26.1 7 2026-09-22 +144096 InChI InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3 C19H18O7 0 Marvin 26.1 7 2026-09-22 +144096 InChIKey HHGPYJLEJGNWJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +14428 SMILE ON=NO H2N2O2 0 Marvin 26.1 7 2026-09-22 +14428 InChI InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) H2N2O2 0 Marvin 26.1 7 2026-09-22 +14428 InChIKey NFMHSPWHNQRFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144371 SMILE COC(=O)C1=C2Nc3ccccc3[C@]22CC[NH+]3CCC[C@@](C1)([C@H](C)O)[C@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +144371 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +144371 InChIKey BKMGDPNQILJWLI-ODVVLEEXSA-O Marvin 26.1 7 2026-09-22 +144372 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC=C[C@](C1)([C@@H](C)O)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +144372 InChI InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +144372 InChIKey XDGRXQNYJMQLPU-VLCNGCBASA-O Marvin 26.1 7 2026-09-22 +144373 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)([C@@H](C)O)[C@@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +144373 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m1/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +144373 InChIKey BKMGDPNQILJWLI-VLCNGCBASA-O Marvin 26.1 7 2026-09-22 +144374 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](C[C@@H]4O[C@H]14)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +144374 InChI InChI=1S/C21H24N2O3/c1-3-20-10-12(18(24)25-2)16-21(13-6-4-5-7-14(13)22-16)8-9-23(19(20)21)11-15-17(20)26-15/h4-7,15,17,19,22H,3,8-11H2,1-2H3/p+1/t15-,17-,19-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +144374 InChIKey AUVZFRDLRJQTQF-KXEYLTKFSA-O Marvin 26.1 7 2026-09-22 +144375 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)O)[C@@H]23 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +144375 InChI InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11-,15+,17+,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +144375 InChIKey QVNXPWJNUKKMHP-JJGNIUBRSA-O Marvin 26.1 7 2026-09-22 +144376 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@@H]4O[C@@H]4[C@](C1)([C@@H](C)OC(C)=O)[C@@H]23 C23H27N2O5 1 Marvin 26.1 7 2026-09-22 +144376 InChI 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Cc1[nH]c(NCCC[C@H]([NH2+][*])C([*])=O)nc1SC[C@H]([NH2+][*])C([*])=O C12H19N5O2R4S 2 Marvin 26.1 7 2026-09-22 +144472 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H81O16P2 -3 Marvin 26.1 7 2026-09-22 +144472 InChI InChI=1S/C45H84O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h17-20,37,40-45,48-51H,3-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b19-17-,20-18-/t37-,40+,41+,42-,43-,44-,45+/m1/s1 C45H81O16P2 -3 Marvin 26.1 7 2026-09-22 +144472 InChIKey ISKUBHYPLQMTBH-PZWVBASKSA-K Marvin 26.1 7 2026-09-22 +144481 SMILE C[C@@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-22 +144481 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +144481 InChIKey CUVKIWGKVWHEEO-BVRNBXKUSA-N Marvin 26.1 7 2026-09-22 +144482 SMILE C[C@H]1CC[C@@H]2[C@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-22 +144482 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8-,9-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +144482 InChIKey ZDKZHVNKFOXMND-XVYDVKMFSA-N Marvin 26.1 7 2026-09-22 +144484 SMILE [NH3+][C@@H](CSSCC(=O)C([O-])=O)C([O-])=O C6H8NO5S2 -1 Marvin 26.1 7 2026-09-22 +144484 InChI InChI=1S/C6H9NO5S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3H,1-2,7H2,(H,9,10)(H,11,12)/p-1/t3-/m0/s1 C6H8NO5S2 -1 Marvin 26.1 7 2026-09-22 +144484 InChIKey BEZUIRBPGNVXFZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +144485 SMILE C[C@H]1CC[C@@H]2[C@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +144485 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +144485 InChIKey OJGPEAXUHQRLNC-DJOKAMFZSA-N Marvin 26.1 7 2026-09-22 +144487 SMILE C[C@H](CC\C=C(/C)C=O)\C=C\O C10H16O2 0 Marvin 26.1 7 2026-09-22 +144487 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-9,11H,3-4H2,1-2H3/b7-6+,10-5+/t9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +144487 InChIKey CUVKIWGKVWHEEO-YYSBFJSKSA-N Marvin 26.1 7 2026-09-22 +144490 SMILE CC(=O)\C=C\C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +144490 InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2+,6-4- C7H7O4 -1 Marvin 26.1 7 2026-09-22 +144490 InChIKey HVZGWILTESYJSP-ZPYFUIHZSA-M Marvin 26.1 7 2026-09-22 +144504 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +144504 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +144504 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-22 +144550 SMILE NC1=Nc2c(c(C[NH2+][C@H]3C=C[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C23H32N5O14PR2 0 Marvin 26.1 7 2026-09-22 +144554 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3R2 -4 Marvin 26.1 7 2026-09-22 +144560 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +144560 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +144560 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-22 +144561 SMILE C\C1=C/C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +144561 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5+/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +144561 InChIKey BBXAUSVGMAQCDJ-RCOKYBRUSA-N Marvin 26.1 7 2026-09-22 +144581 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-22 +144581 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-22 +144581 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144582 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-22 +144582 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-22 +144582 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-22 +144583 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-22 +144583 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-22 +144583 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144584 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-22 +144584 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-22 +144584 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-22 +144585 SMILE OC[C@@H](O)CC(=O)C=O C5H8O4 0 Marvin 26.1 7 2026-09-22 +144585 InChI InChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2/t5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +144585 InChIKey QFNWRVAZZYFNCF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +144586 SMILE OCCC(=O)C=O C4H6O3 0 Marvin 26.1 7 2026-09-22 +144586 InChI InChI=1S/C4H6O3/c5-2-1-4(7)3-6/h3,5H,1-2H2 C4H6O3 0 Marvin 26.1 7 2026-09-22 +144586 InChIKey CUSSNCHZLYDUPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144587 SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4R2 2 Marvin 26.1 7 2026-09-22 +144588 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9PR2 0 Marvin 26.1 7 2026-09-22 +144589 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8PR2 0 Marvin 26.1 7 2026-09-22 +144590 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO)C([O-])=O C11H23N2O6 1 Marvin 26.1 7 2026-09-22 +144590 InChI InChI=1S/C11H22N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7,9-10,13-14,16-17H,1-6,12H2,(H,18,19)/p+1/t7-,9+,10-/m0/s1 C11H23N2O6 1 Marvin 26.1 7 2026-09-22 +144590 InChIKey SMNBVUPHZDTVSW-SFGNSQDASA-O Marvin 26.1 7 2026-09-22 +144611 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO)C([O-])=O C11H22N2O9P -1 Marvin 26.1 7 2026-09-22 +144611 InChI InChI=1S/C11H23N2O9P/c12-7(11(17)18)3-1-2-4-13-5-8(15)10(9(16)6-14)22-23(19,20)21/h7,9-10,13-14,16H,1-6,12H2,(H,17,18)(H2,19,20,21)/p-1/t7-,9+,10-/m0/s1 C11H22N2O9P -1 Marvin 26.1 7 2026-09-22 +144611 InChIKey YTGLSMMTLBLOES-SFGNSQDASA-M Marvin 26.1 7 2026-09-22 +144612 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)[C@H](O)CO C10H24N2O4 2 Marvin 26.1 7 2026-09-22 +144612 InChI InChI=1S/C10H22N2O4/c11-4-2-1-3-5-12-6-8(14)10(16)9(15)7-13/h9-10,12-13,15-16H,1-7,11H2/p+2/t9-,10+/m1/s1 C10H24N2O4 2 Marvin 26.1 7 2026-09-22 +144612 InChIKey BZKXSLSRJJQPEX-ZJUUUORDSA-P Marvin 26.1 7 2026-09-22 +144614 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](OP([O-])([O-])=O)[C@H](O)CO C10H23N2O7P 0 Marvin 26.1 7 2026-09-22 +144614 InChI InChI=1S/C10H23N2O7P/c11-4-2-1-3-5-12-6-8(14)10(9(15)7-13)19-20(16,17)18/h9-10,12-13,15H,1-7,11H2,(H2,16,17,18)/t9-,10+/m1/s1 C10H23N2O7P 0 Marvin 26.1 7 2026-09-22 +144614 InChIKey KIZNUUOCZFPQOU-ZJUUUORDSA-N Marvin 26.1 7 2026-09-22 +144617 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)CO)C([O-])=O C10H21N2O5 1 Marvin 26.1 7 2026-09-22 +144617 InChI InChI=1S/C10H20N2O5/c11-7(10(16)17)3-1-2-4-12-5-8(14)9(15)6-13/h7,9,12-13,15H,1-6,11H2,(H,16,17)/p+1/t7-,9+/m0/s1 C10H21N2O5 1 Marvin 26.1 7 2026-09-22 +144617 InChIKey BQEYSITZFSTDJF-IONNQARKSA-O Marvin 26.1 7 2026-09-22 +144618 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O)C([O-])=O C10H20N2O8P -1 Marvin 26.1 7 2026-09-22 +144618 InChI InChI=1S/C10H21N2O8P/c11-7(10(15)16)3-1-2-4-12-5-8(14)9(6-13)20-21(17,18)19/h7,9,12-13H,1-6,11H2,(H,15,16)(H2,17,18,19)/p-1/t7-,9+/m0/s1 C10H20N2O8P -1 Marvin 26.1 7 2026-09-22 +144618 InChIKey GTVSYSAUQGSLRO-IONNQARKSA-M Marvin 26.1 7 2026-09-22 +144619 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@H](O)CO C9H22N2O3 2 Marvin 26.1 7 2026-09-22 +144619 InChI InChI=1S/C9H20N2O3/c10-4-2-1-3-5-11-6-8(13)9(14)7-12/h9,11-12,14H,1-7,10H2/p+2/t9-/m1/s1 C9H22N2O3 2 Marvin 26.1 7 2026-09-22 +144619 InChIKey KPELHIULMZRUEN-SECBINFHSA-P Marvin 26.1 7 2026-09-22 +144620 SMILE [NH3+]CCCCC[NH2+]CC(=O)[C@@H](CO)OP([O-])([O-])=O C9H21N2O6P 0 Marvin 26.1 7 2026-09-22 +144620 InChI InChI=1S/C9H21N2O6P/c10-4-2-1-3-5-11-6-8(13)9(7-12)17-18(14,15)16/h9,11-12H,1-7,10H2,(H2,14,15,16)/t9-/m1/s1 C9H21N2O6P 0 Marvin 26.1 7 2026-09-22 +144620 InChIKey BVHCVVNNNQYJRV-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +144621 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6R2 2 Marvin 26.1 7 2026-09-22 +144622 SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9PR2 0 Marvin 26.1 7 2026-09-22 +144623 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7PR2 0 Marvin 26.1 7 2026-09-22 +144624 SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7PR2 0 Marvin 26.1 7 2026-09-22 +144643 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-22 +144643 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-22 +144643 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144644 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(N)=O)=C1[O-])C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C21H16N2O7R5 -1 Marvin 26.1 7 2026-09-22 +144645 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H]([*])[C@@H]3C([*])([*])c4c([*])cc([*])c(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(N)=O)=C1[O-] C21H17N2O8R5 0 Marvin 26.1 7 2026-09-22 +144646 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O10 -1 Marvin 26.1 7 2026-09-22 +144646 InChI InChI=1S/C22H24N2O10/c1-20(32)7-5-4-6-8(25)9(7)16(28)22(34)15(20)14(27)11-12(24(2)3)13(26)10(18(23)30)17(29)21(11,33)19(22)31/h4-6,11-12,14-15,25-27,32-34H,1-3H3,(H2,23,30)/p-1/t11-,12+,14-,15-,20-,21-,22+/m1/s1 C22H23N2O10 -1 Marvin 26.1 7 2026-09-22 +144646 InChIKey PMJXYABPGXMLDM-LUVPITIUSA-M Marvin 26.1 7 2026-09-22 +144647 SMILE CN(C)[C@H]1C2C[C@H]3C(=C(O)C2(O)C(O)(C([O-])=N)C1=O)C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +144647 InChI InChI=1S/C21H23ClN2O8/c1-19(30)7-6-8-14(24(2)3)17(28)21(32,18(23)29)20(8,31)16(27)11(7)15(26)12-10(25)5-4-9(22)13(12)19/h4-5,7-8,14,25,27,30-32H,6H2,1-3H3,(H2,23,29)/p-1/t7-,8?,14-,19-,20?,21?/m0/s1 C21H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +144647 InChIKey IJKKFSRYRZQEBJ-VSSGKYIQSA-M Marvin 26.1 7 2026-09-22 +144658 SMILE CC([O-])=N[C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=O C9H9NO7S -4 Marvin 26.1 7 2026-09-22 +144658 InChI InChI=1S/C9H13NO7S/c1-4(11)10-5(8(14)15)3-18-6(9(16)17)2-7(12)13/h5-6H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-,6?/m0/s1 C9H9NO7S -4 Marvin 26.1 7 2026-09-22 +144658 InChIKey VWRYIVZHCHQFKJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-22 +144697 SMILE CC[C@H](N=C([O-])CCC(=O)C([O-])=O)C([O-])=NCC([O-])=O C11H12N2O7 -4 Marvin 26.1 7 2026-09-22 +144697 InChI InChI=1S/C11H16N2O7/c1-2-6(10(18)12-5-9(16)17)13-8(15)4-3-7(14)11(19)20/h6H,2-5H2,1H3,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-4/t6-/m0/s1 C11H12N2O7 -4 Marvin 26.1 7 2026-09-22 +144697 InChIKey RRBLCHIJUKCUNR-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +144699 SMILE CC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +144699 InChI InChI=1S/C6H12N2O3/c1-2-4(7)6(11)8-3-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +144699 InChIKey SVHUWZOIWWJJJM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +144703 SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +144711 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3R 0 Marvin 26.1 7 2026-09-22 +144712 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3R2 0 Marvin 26.1 7 2026-09-22 +144713 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3R2 0 Marvin 26.1 7 2026-09-22 +144720 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13PR2 -1 Marvin 26.1 7 2026-09-22 +144744 SMILE Oc1ccc(\C=C\C(=O)c2ccccc2O)cc1O C15H12O4 0 Marvin 26.1 7 2026-09-22 +144744 InChI InChI=1S/C15H12O4/c16-12-4-2-1-3-11(12)13(17)7-5-10-6-8-14(18)15(19)9-10/h1-9,16,18-19H/b7-5+ C15H12O4 0 Marvin 26.1 7 2026-09-22 +144744 InChIKey PSYVAIWGYVDYHN-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +144745 SMILE Oc1ccc(\C=C2/Oc3ccccc3C2=O)cc1O C15H10O4 0 Marvin 26.1 7 2026-09-22 +144745 InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8- C15H10O4 0 Marvin 26.1 7 2026-09-22 +144745 InChIKey HCBULGQMULJTCM-ZSOIEALJSA-N Marvin 26.1 7 2026-09-22 +144773 SMILE OC[C@H]1O[C@@H](Oc2cc3c(OC4O[C@H](COC(=O)\C=C\c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C36H34O17R2 0 Marvin 26.1 7 2026-09-22 +144774 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +144775 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +144775 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +144775 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144776 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O12 0 Marvin 26.1 7 2026-09-22 +144776 InChI InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/t15-,17-,18+,19-,21-/m1/s1 C21H20O12 0 Marvin 26.1 7 2026-09-22 +144776 InChIKey XENHPQQLDPAYIJ-PEVLUNPASA-N Marvin 26.1 7 2026-09-22 +144777 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-22 +144777 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-22 +144777 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144778 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-22 +144778 InChI InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/t16-,17-,18+,19-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-22 +144778 InChIKey ABVCUBUIXWJYSE-GQUPQBGVSA-N Marvin 26.1 7 2026-09-22 +144779 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-22 +144779 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +144779 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144780 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O11 0 Marvin 26.1 7 2026-09-22 +144780 InChI InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/t17-,18-,19+,20-,22-/m1/s1 C22H22O11 0 Marvin 26.1 7 2026-09-22 +144780 InChIKey ZZWPMFROUHHAKY-OUUKCGNVSA-N Marvin 26.1 7 2026-09-22 +144781 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-22 +144781 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +144781 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144782 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-22 +144782 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-22 +144782 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-22 +144784 SMILE OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C5H10NO4R2 0 Marvin 26.1 7 2026-09-22 +144785 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[*]C(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5R2 0 Marvin 26.1 7 2026-09-22 +144787 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +144787 InChI InChI=1S/C20H34O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,9,11,14,17,19,23H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1 C20H33O4 -1 Marvin 26.1 7 2026-09-22 +144787 InChIKey IUXBNSNRPLXHER-OAHXIXLCSA-M Marvin 26.1 7 2026-09-22 +144800 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +144800 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +144800 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +144802 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@H](O)[C@@H]1O C18H33NO14R 1 Marvin 26.1 7 2026-09-22 +144803 SMILE C[NH+](C)[C@H]1C2[C@@H]([*])[C@H]3C(=C([O-])C2(O)C(O)(C(N)=O)C1=O)C(=O)c1c(O)c([*])cc([*])c1C3([*])[*] C20H17N2O7R5 0 Marvin 26.1 7 2026-09-22 +144817 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +144817 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +144817 InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-22 +144823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +144823 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +144823 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-22 +144824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +144824 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +144824 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-22 +144830 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +144830 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +144830 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-22 +144831 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +144831 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +144831 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-22 +144832 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCCCC([O-])=O C20H35O4 -1 Marvin 26.1 7 2026-09-22 +144832 InChI InChI=1S/C20H36O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h9,11,14,17,19,23H,2-8,10,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b11-9-,17-14+/t19-/m0/s1 C20H35O4 -1 Marvin 26.1 7 2026-09-22 +144832 InChIKey KEXNVBSLXJLOPR-XMSPSUPSSA-M Marvin 26.1 7 2026-09-22 +144842 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +144842 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +144842 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-22 +144858 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-22 +144858 InChI InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-22 +144858 InChIKey DCPWYLSPIAHJFU-YKRRISCLSA-M Marvin 26.1 7 2026-09-22 +144859 SMILE CC(C)C[C@H](N=C([O-])[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]([NH3+])CC([O-])=N)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-22 +144859 InChI InChI=1S/C20H30N3O10P/c1-9(2)6-12(14-7-10-4-3-5-13(24)16(10)20(28)32-14)23-19(27)18(33-34(29,30)31)17(26)11(21)8-15(22)25/h3-5,9,11-12,14,17-18,24,26H,6-8,21H2,1-2H3,(H2,22,25)(H,23,27)(H2,29,30,31)/p-3/t11-,12-,14-,17-,18-/m0/s1 C20H27N3O10P -3 Marvin 26.1 7 2026-09-22 +144859 InChIKey HOJHDNFGPGIISV-YKRRISCLSA-K Marvin 26.1 7 2026-09-22 +144865 SMILE Oc1cc(O)c(Cl)nc1O C5H4ClNO3 0 Marvin 26.1 7 2026-09-22 +144865 InChI InChI=1S/C5H4ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,8-9H,(H,7,10) C5H4ClNO3 0 Marvin 26.1 7 2026-09-22 +144865 InChIKey YBXJGUPODIBASS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144866 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-22 +144866 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-22 +144866 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +144867 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-22 +144867 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-22 +144867 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +144868 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-22 +144868 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-22 +144868 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144890 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(C([O-])=NC(=O)[N-]3)[N+](=O)c2cc1C C17H18N4O10P -3 Marvin 26.1 7 2026-09-22 +144890 InChI InChI=1S/C17H21N4O10P/c1-7-3-9-10(4-8(7)2)21(27)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-31-32(28,29)30/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,18,19,25,26,27,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H18N4O10P -3 Marvin 26.1 7 2026-09-22 +144890 InChIKey WIJGDOLJAKTKGT-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +144894 SMILE O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O C6H8O5 0 Marvin 26.1 7 2026-09-22 +144894 InChI InChI=1S/C6H8O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-3,5-7,9H,1H2/t2-,3-,5-,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-22 +144894 InChIKey METXFULYFGSWDE-MNEPWGMJSA-N Marvin 26.1 7 2026-09-22 +144896 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +144896 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +144896 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +144897 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-22 +144897 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-22 +144897 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +144924 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-22 +144924 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-22 +144924 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-22 +144926 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +144927 SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +144928 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(N)=[NH2+] C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +144928 InChI InChI=1S/C7H16N4O2/c1-11(7(9)10)4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H3,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +144928 InChIKey XKCWNEVAXQCMGP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +144929 SMILE CN(CCC[C@H]([NH3+])C([O-])=O)C(=[NH2+])NO C7H17N4O3 1 Marvin 26.1 7 2026-09-22 +144929 InChI InChI=1S/C7H16N4O3/c1-11(7(9)10-14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H2,9,10)(H,12,13)/p+1/t5-/m0/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-22 +144929 InChIKey AUQNEMXAWPGGNP-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +144936 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-22 +144936 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-22 +144936 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-22 +144939 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-22 +144939 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-22 +144939 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-22 +144940 SMILE C[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +144940 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +144940 InChIKey ISYFCRWDMNBLTM-MACXSXHHSA-N Marvin 26.1 7 2026-09-22 +144941 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-22 +144941 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7+,10+,11+,14+/m0/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-22 +144941 InChIKey KQRQKNUGLKGTSJ-LTOLZBHSSA-M Marvin 26.1 7 2026-09-22 +144942 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +144942 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +144942 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +144944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-22 +144944 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-22 +144944 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-22 +144950 SMILE C[N+](C)(C)CCOP([O-])(=O)OC(CO)CO C8H20NO6P 0 Marvin 26.1 7 2026-09-22 +144950 InChI InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-8(6-10)7-11/h8,10-11H,4-7H2,1-3H3 C8H20NO6P 0 Marvin 26.1 7 2026-09-22 +144950 InChIKey DQBGWLUPOYEQQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +144951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +144955 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +144956 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PR2S 1 Marvin 26.1 7 2026-09-22 +144958 SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +144960 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +144963 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)c(O)c1 C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 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CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PR2S 0 Marvin 26.1 7 2026-09-22 +145009 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H49O13 -1 Marvin 26.1 7 2026-09-22 +145009 InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/p-1/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 C32H49O13 -1 Marvin 26.1 7 2026-09-22 +145009 InChIKey OMHUCGDTACNQEX-OSHKXICASA-M Marvin 26.1 7 2026-09-22 +145010 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H39O8 -1 Marvin 26.1 7 2026-09-22 +145010 InChI InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/p-1/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1 C26H39O8 -1 Marvin 26.1 7 2026-09-22 +145010 InChIKey QSIDJGUAAUSPMG-CULFPKEHSA-M Marvin 26.1 7 2026-09-22 +145011 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +145011 InChI InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,17+,18+,19+,20-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +145011 InChIKey QFVOYBUQQBFCRH-VQSWZGCSSA-M Marvin 26.1 7 2026-09-22 +145012 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C44H70O23 0 Marvin 26.1 7 2026-09-22 +145012 InChI InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-33(58)30(55)26(51)20(14-47)62-38)23(43)6-10-44(17,16-43)67-39-35(65-37-32(57)29(54)25(50)19(13-46)61-37)34(27(52)21(15-48)63-39)64-36-31(56)28(53)24(49)18(12-45)60-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 C44H70O23 0 Marvin 26.1 7 2026-09-22 +145012 InChIKey HELXLJCILKEWJH-NCGAPWICSA-N Marvin 26.1 7 2026-09-22 +145013 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C38H59O18 -1 Marvin 26.1 7 2026-09-22 +145013 InChI InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(49)50)21(37)6-10-38(16,15-37)56-33-30(55-32-28(48)26(46)23(43)18(13-40)52-32)29(24(44)19(14-41)53-33)54-31-27(47)25(45)22(42)17(12-39)51-31/h17-33,39-48H,1,4-15H2,2-3H3,(H,49,50)/p-1/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29+,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H59O18 -1 Marvin 26.1 7 2026-09-22 +145013 InChIKey DRSKVOAJKLUMCL-MMUIXFKXSA-M Marvin 26.1 7 2026-09-22 +145014 SMILE OC[C@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +145015 SMILE CCC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C18H26N5O15P2 -1 Marvin 26.1 7 2026-09-22 +145015 InChI InChI=1S/C18H27N5O15P2/c1-2-9(24)37-14-8(36-18(28)13(14)27)4-34-40(31,32)38-39(29,30)33-3-7-11(25)12(26)17(35-7)23-6-22-10-15(19)20-5-21-16(10)23/h5-8,11-14,17-18,25-28H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,19,20,21)/p-1/t7-,8-,11-,12-,13-,14-,17-,18?/m1/s1 C18H26N5O15P2 -1 Marvin 26.1 7 2026-09-22 +145015 InChIKey QXEZVVRQEHCZDW-PMJZGJRDSA-M Marvin 26.1 7 2026-09-22 +145016 SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +145017 SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@@H]1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +145018 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C44H70O23 0 Marvin 26.1 7 2026-09-22 +145018 InChI InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 C44H70O23 0 Marvin 26.1 7 2026-09-22 +145018 InChIKey RLLCWNUIHGPAJY-SFUUMPFESA-N Marvin 26.1 7 2026-09-22 +145019 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C56H90O33 0 Marvin 26.1 7 2026-09-22 +145019 InChI InChI=1S/C56H90O33/c1-19-11-55-9-5-26-53(2,7-4-8-54(26,3)52(77)88-50-44(86-48-40(75)36(71)30(65)22(14-59)80-48)42(32(67)24(16-61)82-50)84-46-38(73)34(69)28(63)20(12-57)78-46)27(55)6-10-56(19,18-55)89-51-45(87-49-41(76)37(72)31(66)23(15-60)81-49)43(33(68)25(17-62)83-51)85-47-39(74)35(70)29(64)21(13-58)79-47/h20-51,57-76H,1,4-18H2,2-3H3/t20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44-,45-,46+,47+,48+,49+,50+,51+,53-,54-,55-,56+/m1/s1 C56H90O33 0 Marvin 26.1 7 2026-09-22 +145019 InChIKey GSGVXNMGMKBGQU-PHESRWQRSA-N Marvin 26.1 7 2026-09-22 +145021 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C32H50O13 0 Marvin 26.1 7 2026-09-22 +145021 InChI InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 C32H50O13 0 Marvin 26.1 7 2026-09-22 +145021 InChIKey YWPVROCHNBYFTP-OSHKXICASA-N Marvin 26.1 7 2026-09-22 +145022 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13CC(=C)[C@@](C1)(CC[C@@H]23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C50H80O28 0 Marvin 26.1 7 2026-09-22 +145022 InChI 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Marvin 26.1 7 2026-09-22 +145542 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O)C(=O)N1 C18H26N7O9PR2 0 Marvin 26.1 7 2026-09-22 +145543 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(C)(O)C=C C20H36O2 0 Marvin 26.1 7 2026-09-22 +145543 InChI InChI=1S/C20H36O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18?,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-22 +145543 InChIKey QNIUYBRZAVVKNV-NJNUCJBSSA-N Marvin 26.1 7 2026-09-22 +145544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-22 +145544 InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-22 +145544 InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +145547 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-22 +145547 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-22 +145547 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-22 +145549 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC(=C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +145549 InChI InChI=1S/C20H34O/c1-7-15(2)11-14-20(21)16(3)9-10-17-18(4,5)12-8-13-19(17,20)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +145549 InChIKey PDMYSSCHAFCEEN-LCLWPZTBSA-N Marvin 26.1 7 2026-09-22 +145550 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(C)=C\CO C20H36O2 0 Marvin 26.1 7 2026-09-22 +145550 InChI InChI=1S/C20H36O2/c1-15(10-14-21)9-13-20(22)16(2)7-8-17-18(3,4)11-6-12-19(17,20)5/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16-,17+,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-22 +145550 InChIKey XFADQGUJWIMYJI-UEHSRLBXSA-N Marvin 26.1 7 2026-09-22 +145552 SMILE C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CC\C(CO)=C\CO C20H36O3 0 Marvin 26.1 7 2026-09-22 +145552 InChI InChI=1S/C20H36O3/c1-15-6-7-17-18(2,3)10-5-11-19(17,4)20(15,23)12-8-16(14-22)9-13-21/h9,15,17,21-23H,5-8,10-14H2,1-4H3/b16-9-/t15-,17+,19+,20-/m1/s1 C20H36O3 0 Marvin 26.1 7 2026-09-22 +145552 InChIKey NNDLUXBYTPAACV-VFRSJJQYSA-N Marvin 26.1 7 2026-09-22 +145566 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +145566 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +145566 InChIKey VCOVNILQQQZROK-LCLWPZTBSA-N Marvin 26.1 7 2026-09-22 +145571 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@@H](C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O14P2R2 -2 Marvin 26.1 7 2026-09-22 +145572 SMILE C[C@@]1(N)[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])([*])=O)O3)C(=O)NC1=O C19H23N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +145573 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4O[*])N4C=CC(=NC4=O)[C@H]2[C@H]1[NH3+])[C@@H](COP([O-])([*])=O)O3 C18H23N6O12P2R2 -1 Marvin 26.1 7 2026-09-22 +145574 SMILE CC1=CN2[C@H]3C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])([*])=O)N4[C@H]([C@@H](O)C(N)=NC4=O)C1=NC2=O)O3 C19H23N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +145647 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])([*])=O)O2)C(=O)NC1=O C19H23N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +145648 SMILE CC1=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])([*])=O)N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O13P2R2 -2 Marvin 26.1 7 2026-09-22 +145649 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])([*])=O)N2C=CC(N)=NC2=O)O1 C18H22N6O12P2R2 -2 Marvin 26.1 7 2026-09-22 +145651 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-22 +145651 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-22 +145651 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145652 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-22 +145652 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-22 +145652 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +145655 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145655 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145655 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-22 +145657 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=[NH+]C(=O)C2=[N](CCC2)=C1 C21H24N3O 1 Marvin 26.1 7 2026-09-22 +145657 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3/p+1 C21H24N3O 1 Marvin 26.1 7 2026-09-22 +145657 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +145658 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145658 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145658 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145660 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +145660 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +145660 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +145670 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-22 +145670 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-22 +145670 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-22 +145675 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145675 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +145675 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +145676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +145676 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(29-35(25,26)31-33(20,21)22)4(28-10)1-27-34(23,24)30-32(17,18)19/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +145676 InChIKey DWZMGWMGGHNJLF-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +145677 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +145677 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +145677 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145678 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +145678 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +145678 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145679 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +145679 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +145679 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145680 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +145680 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +145680 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145681 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-22 +145681 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-22 +145681 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +145682 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +145682 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +145682 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +145683 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-22 +145683 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-22 +145683 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +145684 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +145684 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +145684 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +145685 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-22 +145685 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-22 +145685 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-22 +145686 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-22 +145686 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-22 +145686 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-22 +145694 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-22 +145694 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-22 +145694 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +145731 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +145731 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +145731 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +145735 SMILE C\C(=C\N)C([O-])=O C4H6NO2 -1 Marvin 26.1 7 2026-09-22 +145735 InChI InChI=1S/C4H7NO2/c1-3(2-5)4(6)7/h2H,5H2,1H3,(H,6,7)/p-1/b3-2- C4H6NO2 -1 Marvin 26.1 7 2026-09-22 +145735 InChIKey SQNWFKZOFAOCHM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +145745 SMILE CO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O)[C@@H](O)[C@H]2OC)[C@H]1O C14H26O11 0 Marvin 26.1 7 2026-09-22 +145745 InChI InChI=1S/C14H26O11/c1-21-11-7(17)5(3-15)24-14(9(11)19)25-10-6(4-16)23-13(20)8(18)12(10)22-2/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1 C14H26O11 0 Marvin 26.1 7 2026-09-22 +145745 InChIKey VHPIGROAJWTJIW-NKTQMSGFSA-N Marvin 26.1 7 2026-09-22 +145746 SMILE CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@@H]2O)[C@H](OC)[C@@H]1O C15H28O11 0 Marvin 26.1 7 2026-09-22 +145746 InChI InChI=1S/C15H28O11/c1-21-12-8(18)6(4-16)24-15(9(12)19)26-11-7(5-17)25-14(23-3)10(20)13(11)22-2/h6-20H,4-5H2,1-3H3/t6-,7-,8-,9+,10+,11-,12+,13-,14+,15+/m1/s1 C15H28O11 0 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InChI=1S/C13H26NO9P/c1-14(2,3)7-8-21-24(19,20)22-10-11(9-15)23-13(18)6-4-5-12(16)17/h11,15H,4-10H2,1-3H3,(H-,16,17,19,20)/p-1/t11-/m1/s1 C13H25NO9P -1 Marvin 26.1 7 2026-09-22 +145781 InChIKey MIHNUFMBTFWYCS-LLVKDONJSA-M Marvin 26.1 7 2026-09-22 +145782 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCC=O C13H26NO8P 0 Marvin 26.1 7 2026-09-22 +145782 InChI InChI=1S/C13H26NO8P/c1-14(2,3)7-9-20-23(18,19)21-11-12(10-16)22-13(17)6-4-5-8-15/h8,12,16H,4-7,9-11H2,1-3H3/t12-/m1/s1 C13H26NO8P 0 Marvin 26.1 7 2026-09-22 +145782 InChIKey XSDCTKAQCWOPEH-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +145783 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCCC=O C17H34NO8P 0 Marvin 26.1 7 2026-09-22 +145783 InChI InChI=1S/C17H34NO8P/c1-18(2,3)11-13-24-27(22,23)25-15-16(14-20)26-17(21)10-8-6-4-5-7-9-12-19/h12,16,20H,4-11,13-15H2,1-3H3/t16-/m1/s1 C17H34NO8P 0 Marvin 26.1 7 2026-09-22 +145783 InChIKey ZOTBEPCAAHROHR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +145789 SMILE C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)C[C@@H](O)[C@]34CO)[C@@]1(O)CC[C@@H]2C1COC(=O)C1 C23H36O8 0 Marvin 26.1 7 2026-09-22 +145789 InChI InChI=1S/C23H36O8/c1-20-9-16(26)19-15(23(20,30)5-3-14(20)12-6-18(28)31-10-12)2-4-21(29)8-13(25)7-17(27)22(19,21)11-24/h12-17,19,24-27,29-30H,2-11H2,1H3/t12?,13-,14+,15+,16+,17+,19+,20+,21-,22+,23-/m0/s1 C23H36O8 0 Marvin 26.1 7 2026-09-22 +145789 InChIKey GPAJSFBFHYEBLX-HVZYHUFESA-N Marvin 26.1 7 2026-09-22 +145792 SMILE COc1ccc2[nH]c(O)c(CCN=C(C)[O-])c2c1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +145792 InChI InChI=1S/C13H16N2O3/c1-8(16)14-6-5-10-11-7-9(18-2)3-4-12(11)15-13(10)17/h3-4,7,15,17H,5-6H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +145792 InChIKey CIEAUFSGHUWAMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145795 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H64O14 0 Marvin 26.1 7 2026-09-22 +145795 InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h18-21,23-31,33-38,42-45,47-48H,6-17H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H64O14 0 Marvin 26.1 7 2026-09-22 +145795 InChIKey BJJUOMKTZJYBIB-PUGKRICDSA-N Marvin 26.1 7 2026-09-22 +145796 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H64O13 0 Marvin 26.1 7 2026-09-22 +145796 InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h19-22,24-31,33-38,42-44,46-47H,6-18H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C41H64O13 0 Marvin 26.1 7 2026-09-22 +145796 InChIKey YWDPUPHTOUQJBY-XUDUSOBPSA-N Marvin 26.1 7 2026-09-22 +145797 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)C1=COC(=O)C1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +145797 InChI InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h12,14-19,24-25,27H,3-11H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +145797 InChIKey HWMPMCTXFVNQNS-KCZCNTNESA-N Marvin 26.1 7 2026-09-22 +145798 SMILE 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NPQWMFYWTSHWJX-QOHCMMFCSA-N Marvin 26.1 7 2026-09-22 +145802 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O C12H15N2O3S -1 Marvin 26.1 7 2026-09-22 +145802 InChI InChI=1S/C12H16N2O3S/c13-10(12(17)14-6-11(15)16)8-18-7-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)/p-1/t10-/m0/s1 C12H15N2O3S -1 Marvin 26.1 7 2026-09-22 +145802 InChIKey JBOHJUDJUVTRCF-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +145803 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +145803 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +145803 InChIKey GHBAYRBVXCRIHT-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +145804 SMILE CCCC(C)(CCO)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C12H23N2O4S -1 Marvin 26.1 7 2026-09-22 +145804 InChI InChI=1S/C12H24N2O4S/c1-3-4-12(2,5-6-15)19-8-9(13)11(18)14-7-10(16)17/h9,15H,3-8,13H2,1-2H3,(H,14,18)(H,16,17)/p-1/t9-,12?/m0/s1 C12H23N2O4S -1 Marvin 26.1 7 2026-09-22 +145804 InChIKey FIKNGFBNGIHRJV-QHGLUPRGSA-M Marvin 26.1 7 2026-09-22 +145805 SMILE CCCC(C)(CCO)SC[C@H]([NH3+])C([O-])=O C10H21NO3S 0 Marvin 26.1 7 2026-09-22 +145805 InChI InChI=1S/C10H21NO3S/c1-3-4-10(2,5-6-12)15-7-8(11)9(13)14/h8,12H,3-7,11H2,1-2H3,(H,13,14)/t8-,10?/m0/s1 C10H21NO3S 0 Marvin 26.1 7 2026-09-22 +145805 InChIKey TZOZQHMXIZVAKI-PEHGTWAWSA-N Marvin 26.1 7 2026-09-22 +145806 SMILE CC(=C)[C@@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-22 +145806 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +145806 InChIKey NDTYTMIUWGWIMO-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +145813 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +145813 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +145813 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +145815 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-22 +145815 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +145815 InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-22 +145816 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-22 +145816 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O4 -1 Marvin 26.1 7 2026-09-22 +145816 InChIKey IYPGULUSNSBANC-XJAVJPOHSA-M Marvin 26.1 7 2026-09-22 +145819 SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3R3 1 Marvin 26.1 7 2026-09-22 +145820 SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3R3 1 Marvin 26.1 7 2026-09-22 +145821 SMILE SC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O2R3S 1 Marvin 26.1 7 2026-09-22 +145822 SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CO1)C([*])=O C5H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +145823 SMILE [*][NH2+][C@@H]([*])c1nc(co1)C([*])=O C5H4N2O2R3 1 Marvin 26.1 7 2026-09-22 +145824 SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CS1)C([*])=O C5H6N2OR3S 1 Marvin 26.1 7 2026-09-22 +145825 SMILE [*][NH2+][C@@H]([*])c1nc(cs1)C([*])=O C5H4N2OR3S 1 Marvin 26.1 7 2026-09-22 +145826 SMILE CC1OC(=N[C@@H]1C([*])=O)[C@H]([*])[NH2+][*] C6H8N2O2R3 1 Marvin 26.1 7 2026-09-22 +145827 SMILE Cc1oc(nc1C([*])=O)[C@H]([*])[NH2+][*] C6H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +145829 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H24O10 0 Marvin 26.1 7 2026-09-22 +145829 InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-23,25-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-22 +145829 InChIKey GSTCPEBQYSOEHV-QNDFHXLGSA-N Marvin 26.1 7 2026-09-22 +145835 SMILE CCCCCCCCCCC\C=C/C\C=C/CCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +145835 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h12-13,15-16H,2-11,14,17-19H2,1H3,(H,21,22)/p-1/b13-12-,16-15- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +145835 InChIKey HSHDOYQKHGCWCC-QGLGPCELSA-M Marvin 26.1 7 2026-09-22 +145836 SMILE CCCCCCCCCCC\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H35O4 -1 Marvin 26.1 7 2026-09-22 +145836 InChI InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h12-14,16,19,23H,2-11,15,17-18H2,1H3,(H,21,22)/p-1/b13-12-,16-14+/t19-/m1/s1 C20H35O4 -1 Marvin 26.1 7 2026-09-22 +145836 InChIKey RDHFKVSJUOLISK-ZVRDGTKVSA-M Marvin 26.1 7 2026-09-22 +145837 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +145837 InChI InChI=1S/C20H32O5/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(25-24)16-12-17-20(22)23/h6-11,14-15,18-19,21,24H,2-5,12-13,16-17H2,1H3,(H,22,23)/p-1/b8-7-,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +145837 InChIKey BAKYVWYMXUCYFS-RYYHSVJXSA-M Marvin 26.1 7 2026-09-22 +145839 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-22 +145839 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-22 +145839 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145840 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)c(-c4c([O-])cc(O)c5c([O-])c6C(=O)C=C(C)Oc6cc45)c3cc2O1 C28H15O10 -3 Marvin 26.1 7 2026-09-22 +145840 InChI InChI=1S/C28H18O10/c1-9-3-13(29)25-19(37-9)5-11-21(15(31)7-17(33)23(11)27(25)35)22-12-6-20-26(14(30)4-10(2)38-20)28(36)24(12)18(34)8-16(22)32/h3-8,31-36H,1-2H3/p-3 C28H15O10 -3 Marvin 26.1 7 2026-09-22 +145840 InChIKey GCSBLYZTGOQVPI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +145853 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1OC C12H15N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +145870 SMILE Cc1cc(O)c2C([O-])=C(O)C(=O)c3c(O)c(c(O)c1c23)C(C)(C)C=C C19H17O6 -1 Marvin 26.1 7 2026-09-22 +145870 InChI InChI=1S/C19H18O6/c1-5-19(3,4)13-14(21)9-7(2)6-8(20)10-11(9)12(15(13)22)17(24)18(25)16(10)23/h5-6,20-23,25H,1H2,2-4H3/p-1 C19H17O6 -1 Marvin 26.1 7 2026-09-22 +145870 InChIKey CVTRCJLWCGBOMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145872 SMILE C[C@H]1Oc2c(c(O)c3C(=O)C(O)=C([O-])c4c(O)cc(C)c2c34)C1(C)C C19H17O6 -1 Marvin 26.1 7 2026-09-22 +145872 InChI InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,20-22,24H,1-4H3/p-1/t7-/m1/s1 C19H17O6 -1 Marvin 26.1 7 2026-09-22 +145872 InChIKey QQCGLXMFCOVAAG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +145873 SMILE Nc1c(ncn1[C@@H]1O[C@H]([CH-]OP([O-])([O-])=O)[C@@H](O)[C@H]1O)C(S)=N C9H12N4O7PS -3 Marvin 26.1 7 2026-09-22 +145873 InChI InChI=1S/C9H14N4O7PS/c10-7-4(8(11)22)12-2-13(7)9-6(15)5(14)3(20-9)1-19-21(16,17)18/h1-3,5-6,9,14-15H,10H2,(H2,11,22)(H2,16,17,18)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C9H12N4O7PS -3 Marvin 26.1 7 2026-09-22 +145873 InChIKey CDTNDENQWPVIOY-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +145874 SMILE COC1=C([O-])c2c(O)cc(C)c3c4O[C@H](C)C(C)(C)c4c(O)c(C1=O)c23 C20H19O6 -1 Marvin 26.1 7 2026-09-22 +145874 InChI InChI=1S/C20H20O6/c1-7-6-9(21)11-12-10(7)18-14(20(3,4)8(2)26-18)15(22)13(12)17(24)19(25-5)16(11)23/h6,8,21-23H,1-5H3/p-1/t8-/m1/s1 C20H19O6 -1 Marvin 26.1 7 2026-09-22 +145874 InChIKey VZWSSCQUCMSKLE-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +145875 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-22 +145875 InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O7PS -2 Marvin 26.1 7 2026-09-22 +145875 InChIKey ZKRFOXLVOKTUTA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +145876 SMILE COc1c(O)c2C(=O)C=C(C)C3=C4O[C@H](C)C(C)(C)[C@@]4(O)C(=O)c(c1O)c23 C20H20O7 0 Marvin 26.1 7 2026-09-22 +145876 InChI InChI=1S/C20H20O7/c1-7-6-9(21)11-12-10(7)18-20(25,19(3,4)8(2)27-18)17(24)13(12)15(23)16(26-5)14(11)22/h6,8,22-23,25H,1-5H3/t8-,20-/m1/s1 C20H20O7 0 Marvin 26.1 7 2026-09-22 +145876 InChIKey PKJJEYCUTMFGJW-ZPWHCFADSA-N Marvin 26.1 7 2026-09-22 +145894 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +145894 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +145894 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145902 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H31O26 -1 Marvin 26.1 7 2026-09-22 +145902 InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-22 +145902 InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-22 +145905 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +145905 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +145905 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-22 +145907 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +145907 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-66-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-122-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-66)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)65-44(126-82)17-123-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-65)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 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InChI=1S/C23H30O7/c1-3-4-5-6-15(24)10-16(25)11-18-9-14-7-13-8-17(29-2)12-19(26)20(13)22(27)21(14)23(28)30-18/h7-8,12,15-16,18,24-27H,3-6,9-11H2,1-2H3/t15-,16-,18+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-22 +145922 InChIKey BORADZXTFNEYDA-NUJGCVRESA-N Marvin 26.1 7 2026-09-22 +145923 SMILE CCCCC[C@@H](O)C[C@@H](O)C[C@@H]1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCC)OC(=O)c3c(O)c2c1O C46H58O14 0 Marvin 26.1 7 2026-09-22 +145923 InChI InChI=1S/C46H58O14/c1-5-7-9-11-27(47)19-29(49)21-31-15-23-13-25-17-33(57-3)39(43(53)35(25)41(51)37(23)45(55)59-31)40-34(58-4)18-26-14-24-16-32(22-30(50)20-28(48)12-10-8-6-2)60-46(56)38(24)42(52)36(26)44(40)54/h13-14,17-18,27-32,47-54H,5-12,15-16,19-22H2,1-4H3/t27-,28-,29-,30-,31+,32+/m1/s1 C46H58O14 0 Marvin 26.1 7 2026-09-22 +145923 InChIKey ZQTBMGRBMQTZNU-GJLCVQKQSA-N Marvin 26.1 7 2026-09-22 +145925 SMILE [NH3+]CC([O-])=NC(=Cc1ccccc1)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +145925 InChI InChI=1S/C11H12N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,14)(H,15,16)/p-1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +145925 InChIKey PRVHUDHZTISSOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145926 SMILE [NH3+]C(=Cc1ccccc1)C([O-])=O C9H9NO2 0 Marvin 26.1 7 2026-09-22 +145926 InChI InChI=1S/C9H9NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,10H2,(H,11,12) C9H9NO2 0 Marvin 26.1 7 2026-09-22 +145926 InChIKey YWIQQKOKNPPGDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +145927 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-22 +145927 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-22 +145927 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-22 +145928 SMILE O=C1N=C(CC2=C[NH2+]c3ccccc23)C=[N]2=C1CCC2 C16H16N3O 1 Marvin 26.1 7 2026-09-22 +145928 InChI InChI=1S/C16H15N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,17H,3,6-8H2/p+1 C16H16N3O 1 Marvin 26.1 7 2026-09-22 +145928 InChIKey FWQUFPSRHRHXPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +145929 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +145929 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +145929 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +145930 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +145930 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C23H34O6/c1-4-13(2)23(27)29-20-11-16(24)9-15-6-5-14(3)19(22(15)20)8-7-18-10-17(25)12-21(26)28-18/h5-6,9,13-14,16-20,22,24-25H,4,7-8,10-12H2,1-3H3/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H34O6 0 Marvin 26.1 7 2026-09-22 +145933 InChIKey OQARDMYXSOFTLN-PZAWKZKUSA-N Marvin 26.1 7 2026-09-22 +145934 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-22 +145934 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-19(31)22(38-24-21(33)20(32)18(30)14(11-26)36-24)15(12-27)37-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-22 +145934 InChIKey GHFINFLCQVDPOQ-CYABAIRNSA-M Marvin 26.1 7 2026-09-22 +145935 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145935 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)48-27-19(31-15(2)34)28(43-11-9-7-5-4-6-8-10-18(35)42-3)46-17(13-33)26(27)47-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145935 InChIKey WACAMKYYEIIMEH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-22 +145936 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145936 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)45-30(27)47-26-17(13-33)46-28(19(22(26)38)31-15(2)34)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145936 InChIKey RFCJRSPWDJBDOC-JZBPMIOASA-M Marvin 26.1 7 2026-09-22 +145937 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H]1O C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +145937 InChI InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-16(36)11(5-29)43-23(18(21)38)44-19-12(6-30)42-22(39)14(17(19)37)27-8(2)32/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18+,19+,20+,21-,22?,23-,25-/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +145937 InChIKey GVXWGQLSDZJHFY-DIZWBPKDSA-K Marvin 26.1 7 2026-09-22 +145938 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C31H49N2O23 -3 Marvin 26.1 7 2026-09-22 +145938 InChI InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)54-25-16(33-10(3)38)27(47)51-14(7-36)23(25)53-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/p-3/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1 C31H49N2O23 -3 Marvin 26.1 7 2026-09-22 +145938 InChIKey NIGUVXFURDGQKZ-KRAHZTDDSA-K Marvin 26.1 7 2026-09-22 +145939 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-22 +145939 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-26(47)20(14-39)54-33(28(31)49)56-29-21(15-40)55-32(24(27(29)48)37-17(2)42)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-22 +145939 InChIKey UFGHTQQNLWEXOD-SAPHIERISA-K Marvin 26.1 7 2026-09-22 +145940 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-22 +145940 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)66-35-26(43-19(3)48)37(61-12-10-8-6-5-7-9-11-24(51)60-4)64-23(16-46)33(35)65-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-22 +145940 InChIKey RKTUZGOSPRTQQA-KYXCDNDQSA-K Marvin 26.1 7 2026-09-22 +145941 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-22 +145941 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +145941 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-22 +145942 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +145942 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25?,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +145942 InChIKey JOBRDKSINVPTQA-FBPXSBKWSA-N Marvin 26.1 7 2026-09-22 +145943 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)C3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-22 +145943 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22?,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-22 +145943 InChIKey FXBZYWGMTFSORP-DWAJTJKJSA-M Marvin 26.1 7 2026-09-22 +145946 SMILE CC(C)C[C@@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +145946 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m1/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +145946 InChIKey WXNXCEHXYPACJF-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +145950 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c4OC(C)=CC(=O)c4c([O-])c4c(OC)cc(OC)cc34)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-22 +145950 InChI InChI=1S/C32H26O10/c1-13-7-19(33)27-29(35)23-17(9-15(37-3)11-21(23)39-5)25(31(27)41-13)26-18-10-16(38-4)12-22(40-6)24(18)30(36)28-20(34)8-14(2)42-32(26)28/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-22 +145950 InChIKey MBDIPBHBEVOYQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +145976 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C24H42NO13 -1 Marvin 26.1 7 2026-09-22 +145976 InChI InChI=1S/C24H43NO13/c1-13(28)25-17-22(38-24-21(33)20(32)18(30)14(11-26)37-24)19(31)15(12-27)36-23(17)35-10-8-6-4-3-5-7-9-16(29)34-2/h14-15,17-24,26-27,30-33H,3-12H2,1-2H3,(H,25,28)/p-1/t14-,15-,17-,18+,19-,20+,21-,22-,23-,24+/m1/s1 C24H42NO13 -1 Marvin 26.1 7 2026-09-22 +145976 InChIKey QCWPROARBPOGDI-CYABAIRNSA-M Marvin 26.1 7 2026-09-22 +145977 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145977 InChI InChI=1S/C30H53NO17/c1-14-20(36)22(38)24(40)29(44-14)47-26-17(13-33)46-28(43-11-9-7-5-4-6-8-10-18(35)42-3)19(31-15(2)34)27(26)48-30-25(41)23(39)21(37)16(12-32)45-30/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24-,25+,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145977 InChIKey RAWIMSUPKCBBKH-JAXMHQHXSA-M Marvin 26.1 7 2026-09-22 +145978 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145978 InChI InChI=1S/C30H53NO17/c1-14-20(36)23(39)25(41)29(44-14)48-27-24(40)21(37)16(12-32)46-30(27)47-26-19(31-15(2)34)28(45-17(13-33)22(26)38)43-11-9-7-5-4-6-8-10-18(35)42-3/h14,16-17,19-30,32-33,36-41H,4-13H2,1-3H3,(H,31,34)/p-1/t14-,16+,17+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-/m0/s1 C30H52NO17 -1 Marvin 26.1 7 2026-09-22 +145978 InChIKey QEZKYNPMOCSVNG-JZBPMIOASA-M Marvin 26.1 7 2026-09-22 +145980 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C36H62NO21 -1 Marvin 26.1 7 2026-09-22 +145980 InChI InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)56-30-19(14-39)55-33(51-12-10-8-6-5-7-9-11-20(41)50-4)21(37-17(3)40)31(30)57-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/p-1/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 C36H62NO21 -1 Marvin 26.1 7 2026-09-22 +145980 InChIKey SPMVUZNAHMSIDA-VQIHNLMTSA-M Marvin 26.1 7 2026-09-22 +145984 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C35H57N2O21 -3 Marvin 26.1 7 2026-09-22 +145984 InChI InChI=1S/C35H60N2O21/c1-16(41)36-23-18(43)12-35(34(50)51,57-30(23)25(46)19(44)13-38)58-31-27(48)21(15-40)55-33(28(31)49)56-29-24(37-17(2)42)32(54-20(14-39)26(29)47)53-11-9-7-5-4-6-8-10-22(45)52-3/h18-21,23-33,38-40,43-44,46-49H,4-15H2,1-3H3,(H,36,41)(H,37,42)(H,50,51)/p-3/t18-,19+,20+,21+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32+,33-,35-/m0/s1 C35H57N2O21 -3 Marvin 26.1 7 2026-09-22 +145984 InChIKey SHEDRPLGXZDJOE-VIXPEKPXSA-K Marvin 26.1 7 2026-09-22 +145985 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C41H67N2O25 -3 Marvin 26.1 7 2026-09-22 +145985 InChI InChI=1S/C41H70N2O25/c1-17-27(52)30(55)31(56)38(62-17)65-33-23(16-46)64-37(61-12-10-8-6-5-7-9-11-24(51)60-4)26(43-19(3)48)35(33)66-39-32(57)36(29(54)22(15-45)63-39)68-41(40(58)59)13-20(49)25(42-18(2)47)34(67-41)28(53)21(50)14-44/h17,20-23,25-39,44-46,49-50,52-57H,5-16H2,1-4H3,(H,42,47)(H,43,48)(H,58,59)/p-3/t17-,20-,21+,22+,23+,25+,26+,27+,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,41-/m0/s1 C41H67N2O25 -3 Marvin 26.1 7 2026-09-22 +145985 InChIKey MRVHODPGJNSPTI-KYXCDNDQSA-K Marvin 26.1 7 2026-09-22 +145986 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3cccc(O)c3c(O)c2C(=O)C[C@]1(C)O C19H20O6 0 Marvin 26.1 7 2026-09-22 +145986 InChI InChI=1S/C19H20O6/c1-9(25-10(2)20)17-12-7-11-5-4-6-13(21)15(11)18(23)16(12)14(22)8-19(17,3)24/h4-7,9,17,21,23-24H,8H2,1-3H3/t9-,17-,19+/m1/s1 C19H20O6 0 Marvin 26.1 7 2026-09-22 +145986 InChIKey ITWYRVHXDMFLBT-BJBLRFPOSA-N Marvin 26.1 7 2026-09-22 +145989 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-22 +145989 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-22 +145989 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-22 +145991 SMILE COC1=CC(=O)Oc2cc(O)cc(C)c12 C11H10O4 0 Marvin 26.1 7 2026-09-22 +145991 InChI InChI=1S/C11H10O4/c1-6-3-7(12)4-9-11(6)8(14-2)5-10(13)15-9/h3-5,12H,1-2H3 C11H10O4 0 Marvin 26.1 7 2026-09-22 +145991 InChIKey UMLNUFLSRYJZFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +145992 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c([O-])cc(C)c2C(OC)=CC(=O)Oc12 C22H17O8 -1 Marvin 26.1 7 2026-09-22 +145992 InChI InChI=1S/C22H18O8/c1-9-5-11(23)19(21-17(9)13(27-3)7-15(25)29-21)20-12(24)6-10(2)18-14(28-4)8-16(26)30-22(18)20/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-22 +145992 InChIKey SSGXAFNGBRRLQM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +145993 SMILE COC1=CC(=O)Oc2c1c(C)cc(O)c2-c1c(C)c2C(OC)=CC(=O)Oc2cc1[O-] C22H17O8 -1 Marvin 26.1 7 2026-09-22 +145993 InChI InChI=1S/C22H18O8/c1-9-5-11(23)21(22-18(9)13(27-3)7-17(26)30-22)19-10(2)20-14(28-4)8-16(25)29-15(20)6-12(19)24/h5-8,23-24H,1-4H3/p-1 C22H17O8 -1 Marvin 26.1 7 2026-09-22 +145993 InChIKey PRMZXICFBUXBCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +146001 SMILE COc1cc(OC)c2c([O-])c3C(=O)C=C(C)Oc3c(-c3c(OC)cc4cc5OC(C)=CC(=O)c5c([O-])c4c3OC)c2c1 C32H24O10 -2 Marvin 26.1 7 2026-09-22 +146001 InChI InChI=1S/C32H26O10/c1-13-7-18(33)26-22(41-13)10-15-9-20(38-4)28(31(40-6)23(15)29(26)35)25-17-11-16(37-3)12-21(39-5)24(17)30(36)27-19(34)8-14(2)42-32(25)27/h7-12,35-36H,1-6H3/p-2 C32H24O10 -2 Marvin 26.1 7 2026-09-22 +146001 InChIKey QAHRSPAZSGMZMT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +146003 SMILE C[C@@H](OC(C)=O)[C@@H]1c2cc3ccc(c(O)c3c(O)c2C(=O)C[C@]1(C)O)-c1ccc2cc3[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC(=O)c3c(O)c2c1O C38H38O12 0 Marvin 26.1 7 2026-09-22 +146003 InChI InChI=1S/C38H38O12/c1-15(49-17(3)39)31-23-11-19-7-9-21(33(43)27(19)35(45)29(23)25(41)13-37(31,5)47)22-10-8-20-12-24-30(36(46)28(20)34(22)44)26(42)14-38(6,48)32(24)16(2)50-18(4)40/h7-12,15-16,31-32,43-48H,13-14H2,1-6H3/t15-,16-,31-,32-,37+,38+/m1/s1 C38H38O12 0 Marvin 26.1 7 2026-09-22 +146003 InChIKey UYEWMDUNNUBCMC-WJUADSEPSA-N Marvin 26.1 7 2026-09-22 +146004 SMILE COc1cc(O)c2c(O)c3C(=O)O[C@H](C[C@H](O)C[C@H](O)CCCCCO)Cc3cc2c1 C23H30O8 0 Marvin 26.1 7 2026-09-22 +146004 InChI InChI=1S/C23H30O8/c1-30-17-8-13-7-14-9-18(11-16(26)10-15(25)5-3-2-4-6-24)31-23(29)21(14)22(28)20(13)19(27)12-17/h7-8,12,15-16,18,24-28H,2-6,9-11H2,1H3/t15-,16-,18+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-22 +146004 InChIKey YHQGYEAIRQPZFF-NUJGCVRESA-N Marvin 26.1 7 2026-09-22 +146005 SMILE COc1cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c(O)c1-c1c(OC)cc2cc3C[C@@H](C[C@H](O)C[C@H](O)CCCCCO)OC(=O)c3c(O)c2c1O C46H58O16 0 Marvin 26.1 7 2026-09-22 +146005 InChI InChI=1S/C46H58O16/c1-59-33-17-25-13-23-15-31(21-29(51)19-27(49)9-5-3-7-11-47)61-45(57)37(23)41(53)35(25)43(55)39(33)40-34(60-2)18-26-14-24-16-32(22-30(52)20-28(50)10-6-4-8-12-48)62-46(58)38(24)42(54)36(26)44(40)56/h13-14,17-18,27-32,47-56H,3-12,15-16,19-22H2,1-2H3/t27-,28-,29-,30-,31+,32+/m1/s1 C46H58O16 0 Marvin 26.1 7 2026-09-22 +146005 InChIKey CWJCSQVZVOXGSH-GJLCVQKQSA-N Marvin 26.1 7 2026-09-22 +146007 SMILE COC(=O)C[C@@H]1Cc2cc3c(c(OC)cc(O)c3c(O)c2C(=O)O1)-c1c(OC)cc(O)c2c(O)c3C(=O)O[C@H](CC(=O)OC)Cc3cc12 C34H30O14 0 Marvin 26.1 7 2026-09-22 +146007 InChI InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1 C34H30O14 0 Marvin 26.1 7 2026-09-22 +146007 InChIKey GMCZVCXZGZGZPX-HOTGVXAUSA-N Marvin 26.1 7 2026-09-22 +146008 SMILE COC(=O)C[C@@H]1Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 C17H16O7 0 Marvin 26.1 7 2026-09-22 +146008 InChI InChI=1S/C17H16O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-4,6,11,18,20H,5,7H2,1-2H3/t11-/m0/s1 C17H16O7 0 Marvin 26.1 7 2026-09-22 +146008 InChIKey CVDVPYTVGZWTON-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +146009 SMILE CC(=O)CC1=Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +146009 InChI InChI=1S/C16H12O6/c1-7(17)2-11-5-9-3-8-4-10(18)6-12(19)13(8)15(20)14(9)16(21)22-11/h3-6,18-20H,2H2,1H3 C16H12O6 0 Marvin 26.1 7 2026-09-22 +146009 InChIKey VJOFKHCSFNJVLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146010 SMILE COc1cc(O)c2c(O)c3C(=O)OC(CC(C)=O)=Cc3cc2c1 C17H14O6 0 Marvin 26.1 7 2026-09-22 +146010 InChI InChI=1S/C17H14O6/c1-8(18)3-12-6-10-4-9-5-11(22-2)7-13(19)14(9)16(20)15(10)17(21)23-12/h4-7,19-20H,3H2,1-2H3 C17H14O6 0 Marvin 26.1 7 2026-09-22 +146010 InChIKey JXHZOZYBFPWARN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146011 SMILE COc1cc(O)c2c(O)c3C(=O)O[C@H](CC(C)=O)Cc3cc2c1 C17H16O6 0 Marvin 26.1 7 2026-09-22 +146011 InChI InChI=1S/C17H16O6/c1-8(18)3-12-6-10-4-9-5-11(22-2)7-13(19)14(9)16(20)15(10)17(21)23-12/h4-5,7,12,19-20H,3,6H2,1-2H3/t12-/m1/s1 C17H16O6 0 Marvin 26.1 7 2026-09-22 +146011 InChIKey IAKUBBVEJZWVIH-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +146012 SMILE COC(=O)CC1=Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1 C17H14O7 0 Marvin 26.1 7 2026-09-22 +146012 InChI InChI=1S/C17H14O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-6,18,20H,7H2,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-22 +146012 InChIKey MPGOVJDYMMGUQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146018 SMILE CC1=Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)O1 C14H10O5 0 Marvin 26.1 7 2026-09-22 +146018 InChI InChI=1S/C14H10O5/c1-6-2-7-3-8-4-9(15)5-10(16)11(8)13(17)12(7)14(18)19-6/h2-5,15-17H,1H3 C14H10O5 0 Marvin 26.1 7 2026-09-22 +146018 InChIKey CHFXJVIAQRGNOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146020 SMILE COc1cc(O)c2c(O)c(O)c(CC(C)=O)cc2c1 C14H14O5 0 Marvin 26.1 7 2026-09-22 +146020 InChI InChI=1S/C14H14O5/c1-7(15)3-9-4-8-5-10(19-2)6-11(16)12(8)14(18)13(9)17/h4-6,16-18H,3H2,1-2H3 C14H14O5 0 Marvin 26.1 7 2026-09-22 +146020 InChIKey GPPDGBMAJNJLMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146021 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)OC(O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +146022 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23R -1 Marvin 26.1 7 2026-09-22 +146130 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-22 +146130 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,19,21-24,26,29-30H,6,8-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +146130 InChIKey ORZKEIGPXNMCHC-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +146131 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H44O2 0 Marvin 26.1 7 2026-09-22 +146131 InChI InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H44O2 0 Marvin 26.1 7 2026-09-22 +146131 InChIKey ZLQSSFNCEUGGJF-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +146133 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](CO)O1 C11H14N3O5 -1 Marvin 26.1 7 2026-09-22 +146133 InChI InChI=1S/C11H15N3O5/c1-6(16)12-9-2-3-14(11(18)13-9)10-4-7(17)8(5-15)19-10/h2-3,7-8,10,15,17H,4-5H2,1H3,(H,12,13,16,18)/p-1/t7-,8+,10+/m0/s1 C11H14N3O5 -1 Marvin 26.1 7 2026-09-22 +146133 InChIKey RWYFZABPLDFELM-QXFUBDJGSA-M Marvin 26.1 7 2026-09-22 +146134 SMILE CC([O-])=[NH+]c1ccnc(O)n1 C6H7N3O2 0 Marvin 26.1 7 2026-09-22 +146134 InChI InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N3O2 0 Marvin 26.1 7 2026-09-22 +146134 InChIKey IJCKBIINTQEGLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146135 SMILE C[N+](C)(C)[C@@H]([*])C([*])=O C5H10NOR2 1 Marvin 26.1 7 2026-09-22 +146140 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-22 +146140 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +146140 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-22 +146141 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OC(O)CCO)[C@H](O)C1=C C30H50O6 0 Marvin 26.1 7 2026-09-22 +146141 InChI InChI=1S/C30H50O6/c1-19(8-6-15-29(3,4)35)23-12-13-24-21(9-7-16-30(23,24)5)10-11-22-18-25(32)28(27(34)20(22)2)36-26(33)14-17-31/h10-11,19,23-28,31-35H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11-/t19-,23-,24+,25-,26?,27-,28-,30-/m1/s1 C30H50O6 0 Marvin 26.1 7 2026-09-22 +146141 InChIKey GZDPNQKGISMNTG-RCDUEGHXSA-N Marvin 26.1 7 2026-09-22 +146152 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C([O-])=O)c1O C23H31O4 -1 Marvin 26.1 7 2026-09-22 +146152 InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/p-1/b16-10+,17-12+ C23H31O4 -1 Marvin 26.1 7 2026-09-22 +146152 InChIKey QPIZDZGIXDKCRC-JTCWOHKRSA-M Marvin 26.1 7 2026-09-22 +146153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C=O)c1O C23H32O3 0 Marvin 26.1 7 2026-09-22 +146153 InChI InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-22(25)14-19(5)21(15-24)23(20)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C23H32O3 0 Marvin 26.1 7 2026-09-22 +146153 InChIKey QAPOXOGEDXIOHD-VZRGJMDUSA-N Marvin 26.1 7 2026-09-22 +146154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO3 -1 Marvin 26.1 7 2026-09-22 +146154 InChI InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/p-1/b16-10+,17-12+ C23H30ClO3 -1 Marvin 26.1 7 2026-09-22 +146154 InChIKey MHWOMRMBQGSTFS-JTCWOHKRSA-M Marvin 26.1 7 2026-09-22 +146155 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-22 +146155 InChI InChI=1S/C23H31ClO4/c1-14(7-6-8-15(2)10-12-19-23(4,5)28-19)9-11-17-21(26)18(13-25)16(3)20(24)22(17)27/h8-9,13,19,26-27H,6-7,10-12H2,1-5H3/p-1/b14-9+,15-8+/t19-/m0/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-22 +146155 InChIKey LMVCGMIGVKSDEQ-LHDPSMIPSA-M Marvin 26.1 7 2026-09-22 +146156 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)CC\C(C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO4 -1 Marvin 26.1 7 2026-09-22 +146156 InChI InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/p-1/b13-6+/t14-,16+,23+/m1/s1 C23H30ClO4 -1 Marvin 26.1 7 2026-09-22 +146156 InChIKey IJEHYEVNWOYGMS-WGUBEYSISA-M Marvin 26.1 7 2026-09-22 +146157 SMILE C[C@@H]1CCC(=O)[C@H](C)[C@@]1(C)\C=C\C(\C)=C\Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO4 -1 Marvin 26.1 7 2026-09-22 +146157 InChI InChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/p-1/b11-10+,13-6+/t14-,16+,23+/m1/s1 C23H28ClO4 -1 Marvin 26.1 7 2026-09-22 +146157 InChIKey SETVRSKZJJWOPA-FLDGXQSCSA-M Marvin 26.1 7 2026-09-22 +146158 SMILE C\C(CC\C=C(/C)[C@@H](O)C[C@@H]1OC1(C)C)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-22 +146158 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18(26)11-19-23(4,5)29-19)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-22 +146158 InChIKey DQMDYVQTDVZQLV-UZFWGDPLSA-M Marvin 26.1 7 2026-09-22 +146159 SMILE C\C(CC\C=C(/C)[C@@H]1C[C@H](O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H30ClO5 -1 Marvin 26.1 7 2026-09-22 +146159 InChI InChI=1S/C23H31ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18-19,26-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-,19-/m0/s1 C23H30ClO5 -1 Marvin 26.1 7 2026-09-22 +146159 InChIKey YHXSUSPTGLHIRR-UZFWGDPLSA-M Marvin 26.1 7 2026-09-22 +146160 SMILE C\C(CC\C=C(/C)[C@@H]1CC(=O)C(C)(C)O1)=C/Cc1c(O)c(C=O)c(C)c(Cl)c1[O-] C23H28ClO5 -1 Marvin 26.1 7 2026-09-22 +146160 InChI InChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-/m0/s1 C23H28ClO5 -1 Marvin 26.1 7 2026-09-22 +146160 InChIKey VGYPZLGWVQQOST-JUERRSSISA-M Marvin 26.1 7 2026-09-22 +146162 SMILE CCCCCC\C=C/CCCCCCCC(O)=N C16H31NO 0 Marvin 26.1 7 2026-09-22 +146162 InChI InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H2,17,18)/b8-7- C16H31NO 0 Marvin 26.1 7 2026-09-22 +146162 InChIKey YRPQTVNCCVPGFA-FPLPWBNLSA-N Marvin 26.1 7 2026-09-22 +146163 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-22 +146163 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H2,21,22)/b7-6-,10-9-,13-12- C20H35NO 0 Marvin 26.1 7 2026-09-22 +146163 InChIKey FEEKQVCOKHTLSP-QNEBEIHSSA-N Marvin 26.1 7 2026-09-22 +146164 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(O)=N C20H35NO 0 Marvin 26.1 7 2026-09-22 +146164 InChI InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H2,21,22)/b4-3-,7-6-,10-9- C20H35NO 0 Marvin 26.1 7 2026-09-22 +146164 InChIKey BWADZBIKQNRUPR-PDBXOOCHSA-N Marvin 26.1 7 2026-09-22 +146165 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(O)=N C20H37NO 0 Marvin 26.1 7 2026-09-22 +146165 InChI InChI=1S/C20H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,21,22)/b7-6-,10-9- C20H37NO 0 Marvin 26.1 7 2026-09-22 +146165 InChIKey NAVGEXCVGUBSOQ-HZJYTTRNSA-N Marvin 26.1 7 2026-09-22 +146166 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=N C24H47NO 0 Marvin 26.1 7 2026-09-22 +146166 InChI InChI=1S/C24H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H2,25,26)/b10-9- C24H47NO 0 Marvin 26.1 7 2026-09-22 +146166 InChIKey FXUDPARCGRIVON-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +146167 SMILE CCCCCCCC\C=C/CCCCCCCCCC(O)=N C20H39NO 0 Marvin 26.1 7 2026-09-22 +146167 InChI InChI=1S/C20H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H2,21,22)/b10-9- C20H39NO 0 Marvin 26.1 7 2026-09-22 +146167 InChIKey LBHQTVBKPMHICN-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +146168 SMILE CCCCCCCCCCC\C=C/CCCCC(O)=N C18H35NO 0 Marvin 26.1 7 2026-09-22 +146168 InChI InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H2,19,20)/b13-12- C18H35NO 0 Marvin 26.1 7 2026-09-22 +146168 InChIKey AWIZWICJDMFGHV-SEYXRHQNSA-N Marvin 26.1 7 2026-09-22 +146172 SMILE Cc1c(C)c(C([O-])=O)c(O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +146172 InChI InChI=1S/C9H10O4/c1-4-5(2)8(9(12)13)7(11)3-6(4)10/h3,10-11H,1-2H3,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +146172 InChIKey GIBRZOCMRFRCOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +146173 SMILE Cc1c(C)c(C=O)c(O)cc1O C9H10O3 0 Marvin 26.1 7 2026-09-22 +146173 InChI InChI=1S/C9H10O3/c1-5-6(2)8(11)3-9(12)7(5)4-10/h3-4,11-12H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-22 +146173 InChIKey LQIYIUJTJNQJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146184 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)[C@H]1O C20H26N8O9S -2 Marvin 26.1 7 2026-09-22 +146184 InChI InChI=1S/C20H28N8O9S/c21-8(20(35)36)1-2-11(29)27-9(18(34)23-3-12(30)31)4-38-5-10-14(32)15(33)19(37-10)28-7-26-13-16(22)24-6-25-17(13)28/h6-10,14-15,19,32-33H,1-5,21H2,(H,23,34)(H,27,29)(H,30,31)(H,35,36)(H2,22,24,25)/p-2/t8-,9-,10+,14+,15+,19+/m0/s1 C20H26N8O9S -2 Marvin 26.1 7 2026-09-22 +146184 InChIKey YNFYTDQKNCDEAH-WFFDEMFDSA-L Marvin 26.1 7 2026-09-22 +146186 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=NCCO C24H49NO2 0 Marvin 26.1 7 2026-09-22 +146186 InChI InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h26H,2-23H2,1H3,(H,25,27) C24H49NO2 0 Marvin 26.1 7 2026-09-22 +146186 InChIKey XHFWUECSNJWBJU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146187 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=NCCO C26H51NO2 0 Marvin 26.1 7 2026-09-22 +146187 InChI InChI=1S/C26H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)27-24-25-28/h9-10,28H,2-8,11-25H2,1H3,(H,27,29)/b10-9- C26H51NO2 0 Marvin 26.1 7 2026-09-22 +146187 InChIKey LISKWSFNVJTQKH-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +146191 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCS([O-])(=O)=O C20H37NO4S -2 Marvin 26.1 7 2026-09-22 +146191 InChI InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-2/b10-9- C20H37NO4S -2 Marvin 26.1 7 2026-09-22 +146191 InChIKey KOGRJTUIKPMZEJ-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +146196 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-22 +146196 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-22 +146196 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +146197 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C25H49NO4S -2 Marvin 26.1 7 2026-09-22 +146197 InChI InChI=1S/C25H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)26-23-24-31(28,29)30/h2-24H2,1H3,(H,26,27)(H,28,29,30)/p-2 C25H49NO4S -2 Marvin 26.1 7 2026-09-22 +146197 InChIKey NNEJCMAQXBYQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +146198 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C26H49NO4S -2 Marvin 26.1 7 2026-09-22 +146198 InChI InChI=1S/C26H51NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)27-24-25-32(29,30)31/h9-10H,2-8,11-25H2,1H3,(H,27,28)(H,29,30,31)/p-2/b10-9- C26H49NO4S -2 Marvin 26.1 7 2026-09-22 +146198 InChIKey QIEYQUYASMRRHE-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +146199 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7R2S2 0 Marvin 26.1 7 2026-09-22 +146202 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +146202 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +146202 InChIKey QHTNQHCVKNUPEI-BKUXIBRWSA-I Marvin 26.1 7 2026-09-22 +146203 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +146203 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23-,26-,27-,28+,32-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +146203 InChIKey ZWOQHSZKILPKKA-NGSKWOHTSA-I Marvin 26.1 7 2026-09-22 +146204 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +146204 InChI InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t20-,23+,26+,27+,28-,32+/m0/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +146204 InChIKey ZWOQHSZKILPKKA-MIXAKNBRSA-I Marvin 26.1 7 2026-09-22 +146208 SMILE COc1cc2c(C[NH+]3CC[C@@]22CCC(=O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +146208 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +146208 InChIKey PYHUCQARENXJND-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +146209 SMILE COc1cc2c(C[NH+]3CC[C@]22CCC(=O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +146209 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +146209 InChIKey PYHUCQARENXJND-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +146216 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1O C17H16O7 0 Marvin 26.1 7 2026-09-22 +146216 InChI InChI=1S/C17H16O7/c1-7(18)5-17(24)6-9-2-8-3-10(19)4-11(20)12(8)14(21)13(9)15(22)16(17)23/h2-4,16,19-21,23-24H,5-6H2,1H3 C17H16O7 0 Marvin 26.1 7 2026-09-22 +146216 InChIKey HHMCVNYEPCHWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +146217 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +146217 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +146217 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +146218 SMILE CC(=O)C1=C([O-])CC2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-22 +146218 InChI InChI=1S/C20H16O9/c1-7(21)13-12(24)6-19(28)5-9-2-8-3-10(22)4-11(23)14(8)16(25)15(9)18(27)20(19,29)17(13)26/h2-4,22-25,28-29H,5-6H2,1H3/p-1 C20H15O9 -1 Marvin 26.1 7 2026-09-22 +146218 InChIKey QUQTYIYOYNVOJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +146234 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O10PR2 -1 Marvin 26.1 7 2026-09-22 +146254 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O6 0 Marvin 26.1 7 2026-09-22 +146254 InChI InChI=1S/C23H38O6/c1-2-3-4-5-10-13-16-21(29-27)17-14-11-8-6-7-9-12-15-18-23(26)28-22(19-24)20-25/h7-11,13-14,17,21-22,24-25,27H,2-6,12,15-16,18-20H2,1H3/b9-7-,11-8-,13-10-,17-14+ C23H38O6 0 Marvin 26.1 7 2026-09-22 +146254 InChIKey DRKQAMJEQFTELM-VXBMJZGYSA-N Marvin 26.1 7 2026-09-22 +146260 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-22 +146260 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-22 +146260 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-22 +146261 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-22 +146261 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-22 +146261 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-22 +146262 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +146262 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +146262 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-22 +146277 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC C43H78NO9P 0 Marvin 26.1 7 2026-09-22 +146277 InChI InChI=1S/C43H78NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,45H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO9P 0 Marvin 26.1 7 2026-09-22 +146277 InChIKey ICSHQSNRXGUFHT-LWZJHDPASA-N Marvin 26.1 7 2026-09-22 +146282 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(CCCCC)OO C43H78NO10P 0 Marvin 26.1 7 2026-09-22 +146282 InChI InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1 C43H78NO10P 0 Marvin 26.1 7 2026-09-22 +146282 InChIKey ILISYDMFRZNALR-LWZJHDPASA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H16N5O14P2 -3 Marvin 26.1 7 2026-09-22 +147306 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-22 +147308 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C63H98O6 0 Marvin 26.1 7 2026-09-22 +147308 InChI InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,34-39,43-48,60H,4-15,22-24,31-33,40-42,49-59H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45- C63H98O6 0 Marvin 26.1 7 2026-09-22 +147308 InChIKey HYVJNYYVNIYMDK-QSEXIABDSA-N Marvin 26.1 7 2026-09-22 +147309 SMILE [*]OC[C@H](CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +147310 SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +147311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C69H98O6 0 Marvin 26.1 7 2026-09-22 +147311 InChI InChI=1S/C69H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,43-48,52-57,66H,4-6,13-15,22-24,31-33,40-42,49-51,58-65H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-,46-43-,47-44-,48-45-,55-52-,56-53-,57-54- C69H98O6 0 Marvin 26.1 7 2026-09-22 +147311 InChIKey SOFMPBOQLPVEQZ-LBUXZKOBSA-N Marvin 26.1 7 2026-09-22 +147312 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-22 +147312 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-22 +147312 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-22 +147320 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-22 +147320 InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-22 +147320 InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-22 +147321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C30H50O 0 Marvin 26.1 7 2026-09-22 +147321 InChI InChI=1S/C30H50O/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-31/h13,15,17,19,21,23,31H,8-12,14,16,18,20,22,24H2,1-7H3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H50O 0 Marvin 26.1 7 2026-09-22 +147321 InChIKey RXILURRBPAWICG-MMSZMYIBSA-N Marvin 26.1 7 2026-09-22 +147322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C40H65O4P -2 Marvin 26.1 7 2026-09-22 +147322 InChI InChI=1S/C40H67O4P/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-44-45(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H2,41,42,43)/p-2/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O4P -2 Marvin 26.1 7 2026-09-22 +147322 InChIKey KVTNIWHEHVWGJC-DJMILUHSSA-L Marvin 26.1 7 2026-09-22 +147323 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C30H49O4P -2 Marvin 26.1 7 2026-09-22 +147323 InChI InChI=1S/C30H51O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H2,31,32,33)/p-2/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O4P -2 Marvin 26.1 7 2026-09-22 +147323 InChIKey YTOYOTOIGWLULD-MMSZMYIBSA-L Marvin 26.1 7 2026-09-22 +147330 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-22 +147330 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-22 +147330 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +147340 SMILE OO[C@H]([*])C([O-])=O C2H2O4R -1 Marvin 26.1 7 2026-09-22 +147341 SMILE C\C=C(/C)C1=C(C)C(O)=C(C)C(=O)O1 C11H14O3 0 Marvin 26.1 7 2026-09-22 +147341 InChI InChI=1S/C11H14O3/c1-5-6(2)10-7(3)9(12)8(4)11(13)14-10/h5,12H,1-4H3/b6-5+ C11H14O3 0 Marvin 26.1 7 2026-09-22 +147341 InChIKey FBHONFXHWOMMPP-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +147350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +147350 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +147350 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-22 +147351 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-22 +147351 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-22 +147351 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-22 +147352 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=O C35H50N10O9 -2 Marvin 26.1 7 2026-09-22 +147352 InChI InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/p-2/t22-,23-,24-,25-,26-,27-/m0/s1 C35H50N10O9 -2 Marvin 26.1 7 2026-09-22 +147352 InChIKey CRROPKNGCGVIOG-QCOJBMJGSA-L Marvin 26.1 7 2026-09-22 +147362 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C78H110N21O20 -11 Marvin 26.1 7 2026-09-22 +147362 InChI InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/p-11/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1 C78H110N21O20 -11 Marvin 26.1 7 2026-09-22 +147362 InChIKey PCJGZPGTCUMMOT-ISULXFBGSA-C Marvin 26.1 7 2026-09-22 +147363 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C72H100N20O19 -10 Marvin 26.1 7 2026-09-22 +147363 InChI InChI=1S/C72H110N20O19/c1-5-39(4)58(70(110)111)90-65(105)51(36-41-19-23-43(94)24-20-41)89-67(107)54-16-11-33-92(54)69(109)48(14-9-31-80-72(77)78)84-59(99)44(13-8-30-79-71(75)76)83-66(106)53-15-10-32-91(53)68(108)47(12-6-7-29-73)85-64(104)52(37-55(74)95)88-61(101)46(26-28-57(97)98)82-63(103)50(35-40-17-21-42(93)22-18-40)87-62(102)49(34-38(2)3)86-60(100)45-25-27-56(96)81-45/h17-24,38-39,44-54,58,93-94H,5-16,25-37,73H2,1-4H3,(H2,74,95)(H,81,96)(H,82,103)(H,83,106)(H,84,99)(H,85,104)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,105)(H,97,98)(H,110,111)(H4,75,76,79)(H4,77,78,80)/p-10/t39-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1 C72H100N20O19 -10 Marvin 26.1 7 2026-09-22 +147363 InChIKey DJENXOAWLQVFNU-IWCUNIDFSA-D Marvin 26.1 7 2026-09-22 +147364 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C56H80N17O11 -5 Marvin 26.1 7 2026-09-22 +147364 InChI InChI=1S/C56H85N17O11/c1-6-32(4)45(57)52(81)66-33(5)46(75)67-38(15-10-22-63-55(58)59)47(76)68-39(16-11-23-64-56(60)61)48(77)71-42(28-36-29-62-30-65-36)53(82)73-24-12-17-44(73)51(80)70-41(27-35-18-20-37(74)21-19-35)49(78)69-40(26-34-13-8-7-9-14-34)50(79)72-43(54(83)84)25-31(2)3/h7-9,13-14,18-21,29-33,38-45,74H,6,10-12,15-17,22-28,57H2,1-5H3,(H,62,65)(H,66,81)(H,67,75)(H,68,76)(H,69,78)(H,70,80)(H,71,77)(H,72,79)(H,83,84)(H4,58,59,63)(H4,60,61,64)/p-5/t32-,33-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C56H80N17O11 -5 Marvin 26.1 7 2026-09-22 +147364 InChIKey PANUJGMSOSQAAY-IHXGQVBNSA-I Marvin 26.1 7 2026-09-22 +147365 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H70N16O10 -4 Marvin 26.1 7 2026-09-22 +147365 InChI InChI=1S/C50H74N16O10/c1-4-28(2)40(51)46(73)60-29(3)41(68)61-34(13-8-20-57-49(52)53)42(69)62-35(14-9-21-58-50(54)55)43(70)64-37(25-32-26-56-27-59-32)47(74)66-22-10-15-39(66)45(72)63-36(23-31-16-18-33(67)19-17-31)44(71)65-38(48(75)76)24-30-11-6-5-7-12-30/h5-7,11-12,16-19,26-29,34-40,67H,4,8-10,13-15,20-25,51H2,1-3H3,(H,56,59)(H,60,73)(H,61,68)(H,62,69)(H,63,72)(H,64,70)(H,65,71)(H,75,76)(H4,52,53,57)(H4,54,55,58)/p-4/t28-,29-,34-,35-,36-,37-,38-,39-,40-/m0/s1 C50H70N16O10 -4 Marvin 26.1 7 2026-09-22 +147365 InChIKey KLNGALQMFAURPH-NOQNJSOHSA-J Marvin 26.1 7 2026-09-22 +147375 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-22 +147375 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-22 +147375 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-22 +147377 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C15H17N4O3 -1 Marvin 26.1 7 2026-09-22 +147377 InChI InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/p-1/t12-,13-/m0/s1 C15H17N4O3 -1 Marvin 26.1 7 2026-09-22 +147377 InChIKey OHUXOEXBXPZKPT-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +147379 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C11H16N4O3 0 Marvin 26.1 7 2026-09-22 +147379 InChI InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1 C11H16N4O3 0 Marvin 26.1 7 2026-09-22 +147379 InChIKey LNCFUHAPNTYMJB-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +147380 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-22 +147380 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-22 +147380 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-22 +147381 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C75H120N24O15 -6 Marvin 26.1 7 2026-09-22 +147381 InChI InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/p-6/t45-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,61-/m0/s1 C75H120N24O15 -6 Marvin 26.1 7 2026-09-22 +147381 InChIKey OVVIBUHLQIYUEU-IWIISZHXSA-H Marvin 26.1 7 2026-09-22 +147382 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-22 +147382 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-22 +147382 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-22 +147383 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C69H108N22O14 -6 Marvin 26.1 7 2026-09-22 +147383 InChI InChI=1S/C69H114N22O14/c1-7-41(6)56(64(102)87-49(22-15-31-80-69(76)77)65(103)91-32-16-23-53(91)63(101)86-46(19-11-12-28-70)59(97)89-52(66(104)105)34-40(4)5)90-60(98)48(21-14-30-79-68(74)75)84-58(96)47(20-13-29-78-67(72)73)85-61(99)50(33-39(2)3)88-62(100)51(36-42-17-9-8-10-18-42)83-55(94)38-81-54(93)37-82-57(95)45(71)35-43-24-26-44(92)27-25-43/h8-10,17-18,24-27,39-41,45-53,56,92H,7,11-16,19-23,28-38,70-71H2,1-6H3,(H,81,93)(H,82,95)(H,83,94)(H,84,96)(H,85,99)(H,86,101)(H,87,102)(H,88,100)(H,89,97)(H,90,98)(H,104,105)(H4,72,73,78)(H4,74,75,79)(H4,76,77,80)/p-6/t41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,56-/m0/s1 C69H108N22O14 -6 Marvin 26.1 7 2026-09-22 +147383 InChIKey RPMUYLYFDVEEGF-XLWMICEOSA-H Marvin 26.1 7 2026-09-22 +147386 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-22 +147386 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-22 +147386 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-22 +147390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C44H56N7O11 -5 Marvin 26.1 7 2026-09-22 +147390 InChI InChI=1S/C44H61N7O11/c1-5-26(4)37(44(61)62)49-40(57)34-14-10-22-51(34)43(60)31(19-20-35(53)54)46-41(58)36(25(2)3)48-38(55)32(24-27-11-7-6-8-12-27)47-39(56)33-13-9-21-50(33)42(59)30(45)23-28-15-17-29(52)18-16-28/h6-8,11-12,15-18,25-26,30-34,36-37,52H,5,9-10,13-14,19-24,45H2,1-4H3,(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,53,54)(H,61,62)/p-5/t26-,30-,31-,32-,33-,34-,36-,37-/m0/s1 C44H56N7O11 -5 Marvin 26.1 7 2026-09-22 +147390 InChIKey ADBHAJDGVKLXHK-LMXUZNBISA-I Marvin 26.1 7 2026-09-22 +147391 SMILE CC(C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C38H46N6O10 -4 Marvin 26.1 7 2026-09-22 +147391 InChI InChI=1S/C38H50N6O10/c1-22(2)32(35(50)40-27(16-17-31(46)47)37(52)44-19-7-11-30(44)38(53)54)42-33(48)28(21-23-8-4-3-5-9-23)41-34(49)29-10-6-18-43(29)36(51)26(39)20-24-12-14-25(45)15-13-24/h3-5,8-9,12-15,22,26-30,32,45H,6-7,10-11,16-21,39H2,1-2H3,(H,40,50)(H,41,49)(H,42,48)(H,46,47)(H,53,54)/p-4/t26-,27-,28-,29-,30-,32-/m0/s1 C38H46N6O10 -4 Marvin 26.1 7 2026-09-22 +147391 InChIKey WUHXJZCLFYNVBB-RUAREOIKSA-J Marvin 26.1 7 2026-09-22 +147392 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +147392 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +147392 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +147393 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C46H63N13O14 -8 Marvin 26.1 7 2026-09-22 +147393 InChI InChI=1S/C46H71N13O14/c1-24(2)21-31(56-38(65)27-14-16-36(62)52-27)40(67)57-32(22-25-10-12-26(60)13-11-25)41(68)53-28(15-17-37(63)64)39(66)58-33(23-35(48)61)42(69)54-29(7-3-4-18-47)44(71)59-20-6-9-34(59)43(70)55-30(45(72)73)8-5-19-51-46(49)50/h10-13,24,27-34,60H,3-9,14-23,47H2,1-2H3,(H2,48,61)(H,52,62)(H,53,68)(H,54,69)(H,55,70)(H,56,65)(H,57,67)(H,58,66)(H,63,64)(H,72,73)(H4,49,50,51)/p-8/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C46H63N13O14 -8 Marvin 26.1 7 2026-09-22 +147393 InChIKey ZJPYPJIAUOEHJV-LGYYRGKSSA-F Marvin 26.1 7 2026-09-22 +147394 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C40H51N9O13 -8 Marvin 26.1 7 2026-09-22 +147394 InChI InChI=1S/C40H59N9O13/c1-21(2)18-27(46-34(55)24-12-14-32(52)43-24)36(57)47-28(19-22-8-10-23(50)11-9-22)37(58)44-25(13-15-33(53)54)35(56)48-29(20-31(42)51)38(59)45-26(6-3-4-16-41)39(60)49-17-5-7-30(49)40(61)62/h8-11,21,24-30,50H,3-7,12-20,41H2,1-2H3,(H2,42,51)(H,43,52)(H,44,58)(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,61,62)/p-8/t24-,25-,26-,27-,28-,29-,30-/m0/s1 C40H51N9O13 -8 Marvin 26.1 7 2026-09-22 +147394 InChIKey BFBHOALZWJNUPJ-FLMSMKGQSA-F Marvin 26.1 7 2026-09-22 +147395 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H105N23O16S -6 Marvin 26.1 7 2026-09-22 +147395 InChI InChI=1S/C69H111N23O16S/c1-39(2)32-47(86-58(98)44(17-9-26-78-68(73)74)83-63(103)52-20-12-29-91(52)65(105)45(18-10-27-79-69(75)76)84-56(96)42(71)22-23-54(72)94)59(99)89-50(37-93)61(101)87-48(34-41-35-77-38-81-41)60(100)82-43(16-7-8-25-70)57(97)80-36-55(95)90-28-11-19-51(90)62(102)85-46(24-31-109-3)66(106)92-30-13-21-53(92)64(104)88-49(67(107)108)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,93H,7-13,16-34,36-37,70-71H2,1-3H3,(H2,72,94)(H,77,81)(H,80,97)(H,82,100)(H,83,103)(H,84,96)(H,85,102)(H,86,98)(H,87,101)(H,88,104)(H,89,99)(H,107,108)(H4,73,74,78)(H4,75,76,79)/p-6/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H105N23O16S -6 Marvin 26.1 7 2026-09-22 +147395 InChIKey XXCCRHIAIBQDPX-PEWBXTNBSA-H Marvin 26.1 7 2026-09-22 +147396 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CCC([O-])=N)C(=O)N1CCC[C@H]1C([O-])=O C60H97N22O15S -5 Marvin 26.1 7 2026-09-22 +147396 InChI InChI=1S/C60H102N22O15S/c1-33(2)27-40(77-50(88)37(12-6-21-69-59(64)65)74-55(93)44-15-9-24-81(44)56(94)38(13-7-22-70-60(66)67)75-48(86)35(62)17-18-46(63)84)51(89)79-42(31-83)53(91)78-41(28-34-29-68-32-72-34)52(90)73-36(11-4-5-20-61)49(87)71-30-47(85)80-23-8-14-43(80)54(92)76-39(19-26-98-3)57(95)82-25-10-16-45(82)58(96)97/h29,32-33,35-45,83H,4-28,30-31,61-62H2,1-3H3,(H2,63,84)(H,68,72)(H,71,87)(H,73,90)(H,74,93)(H,75,86)(H,76,92)(H,77,88)(H,78,91)(H,79,89)(H,96,97)(H4,64,65,69)(H4,66,67,70)/p-5/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H97N22O15S -5 Marvin 26.1 7 2026-09-22 +147396 InChIKey QZNKGTRFBWGADN-SLUWFFAESA-I Marvin 26.1 7 2026-09-22 +147401 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O9P -3 Marvin 26.1 7 2026-09-22 +147401 InChI InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H9N3O9P -3 Marvin 26.1 7 2026-09-22 +147401 InChIKey LRVZOSYMNMNQFR-SHUUEZRQSA-K Marvin 26.1 7 2026-09-22 +147403 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O)cc1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +147403 InChI InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +147403 InChIKey KQMVAGISDHMXJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +147404 SMILE COc1cc([O-])c2C(=O)C(=COc2c1)c1ccc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +147404 InChI InChI=1S/C22H20O11/c1-30-11-6-13(23)15-14(7-11)31-8-12(16(15)24)9-2-4-10(5-3-9)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-2/t17-,18-,19+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +147404 InChIKey HCIOHNLNMCOETA-SXFAUFNYSA-L Marvin 26.1 7 2026-09-22 +147405 SMILE COc1cc(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c2C(=O)C(=COc2c1)c1ccc(O)cc1 C22H19O11 -1 Marvin 26.1 7 2026-09-22 +147405 InChI InChI=1S/C22H20O11/c1-30-11-6-13-15(16(24)12(8-31-13)9-2-4-10(23)5-3-9)14(7-11)32-22-19(27)17(25)18(26)20(33-22)21(28)29/h2-8,17-20,22-23,25-27H,1H3,(H,28,29)/p-1/t17-,18-,19+,20-,22+/m0/s1 C22H19O11 -1 Marvin 26.1 7 2026-09-22 +147405 InChIKey CATNYWBROAUMSP-SXFAUFNYSA-M Marvin 26.1 7 2026-09-22 +147407 SMILE COc1cc([O-])c2C(=O)C(=COc2c1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c1ccc(O)cc1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +147407 InChI InChI=1S/C22H20O11/c1-31-12-6-11(24)13-15(25)10(8-2-4-9(23)5-3-8)7-32-19(13)14(12)20-17(27)16(26)18(28)21(33-20)22(29)30/h2-7,16-18,20-21,23-24,26-28H,1H3,(H,29,30)/p-2/t16-,17-,18+,20+,21+/m1/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +147407 InChIKey RNCFSMSRDUFVRA-SACAXFFCSA-L Marvin 26.1 7 2026-09-22 +147410 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-22 +147410 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-22 +147410 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +147415 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C69H101N22O16S -7 Marvin 26.1 7 2026-09-22 +147415 InChI InChI=1S/C69H108N22O16S/c1-39(2)32-47(85-57(96)43(17-9-26-76-68(71)72)82-63(102)52-20-12-29-90(52)65(104)45(18-10-27-77-69(73)74)83-58(97)44-22-23-54(93)80-44)59(98)88-50(37-92)61(100)86-48(34-41-35-75-38-79-41)60(99)81-42(16-7-8-25-70)56(95)78-36-55(94)89-28-11-19-51(89)62(101)84-46(24-31-108-3)66(105)91-30-13-21-53(91)64(103)87-49(67(106)107)33-40-14-5-4-6-15-40/h4-6,14-15,35,38-39,42-53,92H,7-13,16-34,36-37,70H2,1-3H3,(H,75,79)(H,78,95)(H,80,93)(H,81,99)(H,82,102)(H,83,97)(H,84,101)(H,85,96)(H,86,100)(H,87,103)(H,88,98)(H,106,107)(H4,71,72,76)(H4,73,74,77)/p-7/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1 C69H101N22O16S -7 Marvin 26.1 7 2026-09-22 +147415 InChIKey GGMAXEWLXWJGSF-PEWBXTNBSA-G Marvin 26.1 7 2026-09-22 +147416 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C([O-])=O C60H92N21O15S -7 Marvin 26.1 7 2026-09-22 +147416 InChI InChI=1S/C60H99N21O15S/c1-33(2)27-40(76-49(86)36(12-6-21-67-59(62)63)73-55(92)44-15-9-24-80(44)56(93)38(13-7-22-68-60(64)65)74-50(87)37-17-18-46(83)71-37)51(88)78-42(31-82)53(90)77-41(28-34-29-66-32-70-34)52(89)72-35(11-4-5-20-61)48(85)69-30-47(84)79-23-8-14-43(79)54(91)75-39(19-26-97-3)57(94)81-25-10-16-45(81)58(95)96/h29,32-33,35-45,82H,4-28,30-31,61H2,1-3H3,(H,66,70)(H,69,85)(H,71,83)(H,72,89)(H,73,92)(H,74,87)(H,75,91)(H,76,86)(H,77,90)(H,78,88)(H,95,96)(H4,62,63,67)(H4,64,65,68)/p-7/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1 C60H92N21O15S -7 Marvin 26.1 7 2026-09-22 +147416 InChIKey RDEHKCXWTDAMPV-SLUWFFAESA-G Marvin 26.1 7 2026-09-22 +147417 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=O C35H48N6O10 -4 Marvin 26.1 7 2026-09-22 +147417 InChI InChI=1S/C35H52N6O10/c1-5-20(4)29(35(50)51)39-31(46)26-9-7-17-41(26)34(49)24(14-15-27(43)44)37-32(47)28(19(2)3)38-30(45)25-8-6-16-40(25)33(48)23(36)18-21-10-12-22(42)13-11-21/h10-13,19-20,23-26,28-29,42H,5-9,14-18,36H2,1-4H3,(H,37,47)(H,38,45)(H,39,46)(H,43,44)(H,50,51)/p-4/t20-,23-,24-,25-,26-,28-,29-/m0/s1 C35H48N6O10 -4 Marvin 26.1 7 2026-09-22 +147417 InChIKey OFSHRWCWYJBWJP-NMVUUJPQSA-J Marvin 26.1 7 2026-09-22 +147418 SMILE CC(C)[C@H](N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCC([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C29H38N5O9 -3 Marvin 26.1 7 2026-09-22 +147418 InChI InChI=1S/C29H41N5O9/c1-16(2)24(26(39)31-20(11-12-23(36)37)28(41)34-14-4-6-22(34)29(42)43)32-25(38)21-5-3-13-33(21)27(40)19(30)15-17-7-9-18(35)10-8-17/h7-10,16,19-22,24,35H,3-6,11-15,30H2,1-2H3,(H,31,39)(H,32,38)(H,36,37)(H,42,43)/p-3/t19-,20-,21-,22-,24-/m0/s1 C29H38N5O9 -3 Marvin 26.1 7 2026-09-22 +147418 InChIKey WRNQQFNBEUKAAX-YGQNSOCVSA-K Marvin 26.1 7 2026-09-22 +147421 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C96H149N34O20S -7 Marvin 26.1 7 2026-09-22 +147421 InChI InChI=1S/C96H156N34O20S/c1-55(2)47-67(83(140)127-71(53-131)86(143)125-69(50-58-51-109-54-115-58)85(142)116-60(26-11-13-38-98)78(135)114-52-76(133)128-43-18-31-72(128)87(144)122-66(36-46-151-3)91(148)130-45-20-33-74(130)89(146)126-70(92(149)150)49-57-23-8-5-9-24-57)124-81(138)63(29-16-41-112-95(105)106)120-88(145)73-32-19-44-129(73)90(147)65(30-17-42-113-96(107)108)121-82(139)64(34-35-75(100)132)119-80(137)61(27-14-39-110-93(101)102)117-79(136)62(28-15-40-111-94(103)104)118-84(141)68(48-56-21-6-4-7-22-56)123-77(134)59(99)25-10-12-37-97/h4-9,21-24,51,54-55,59-74,131H,10-20,25-50,52-53,97-99H2,1-3H3,(H2,100,132)(H,109,115)(H,114,135)(H,116,142)(H,117,136)(H,118,141)(H,119,137)(H,120,145)(H,121,139)(H,122,144)(H,123,134)(H,124,138)(H,125,143)(H,126,146)(H,127,140)(H,149,150)(H4,101,102,110)(H4,103,104,111)(H4,105,106,112)(H4,107,108,113)/p-7/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 C96H149N34O20S -7 Marvin 26.1 7 2026-09-22 +147421 InChIKey SVWSKJCJNAIKNH-MJZUAXFLSA-G Marvin 26.1 7 2026-09-22 +147422 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](Cc1c[nH+]c[nH]1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=O C87H141N33O19S -6 Marvin 26.1 7 2026-09-22 +147422 InChI InChI=1S/C87H147N33O19S/c1-49(2)42-60(75(130)117-63(47-121)78(133)116-62(44-51-45-100-48-106-51)77(132)107-53(21-8-10-33-89)70(125)105-46-68(123)118-38-15-26-64(118)79(134)113-59(31-41-140-3)82(137)120-40-17-28-66(120)83(138)139)115-73(128)56(24-13-36-103-86(96)97)111-80(135)65-27-16-39-119(65)81(136)58(25-14-37-104-87(98)99)112-74(129)57(29-30-67(91)122)110-72(127)54(22-11-34-101-84(92)93)108-71(126)55(23-12-35-102-85(94)95)109-76(131)61(43-50-18-5-4-6-19-50)114-69(124)52(90)20-7-9-32-88/h4-6,18-19,45,48-49,52-66,121H,7-17,20-44,46-47,88-90H2,1-3H3,(H2,91,122)(H,100,106)(H,105,125)(H,107,132)(H,108,126)(H,109,131)(H,110,127)(H,111,135)(H,112,129)(H,113,134)(H,114,124)(H,115,128)(H,116,133)(H,117,130)(H,138,139)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m0/s1 C87H141N33O19S -6 Marvin 26.1 7 2026-09-22 +147422 InChIKey ZGFPLFJKWXQONA-ORCNDFFUSA-H Marvin 26.1 7 2026-09-22 +14750 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-22 +14750 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-22 +14750 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +149 SMILE C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +149 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +149 InChIKey KRCZYMFUWVJCLI-OPRDCNLKSA-N Marvin 26.1 7 2026-09-22 +149468 SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-22 +149468 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-22 +149468 InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +149469 SMILE C[C@H]([NH3+])[C@H]([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +149469 InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +149469 InChIKey KCEGBPIYGIWCDH-JGVFFNPUSA-O Marvin 26.1 7 2026-09-22 +149470 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +149470 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +149470 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-22 +149472 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3R2 2 Marvin 26.1 7 2026-09-22 +149473 SMILE C[C@@H]1[NH+]=C([O-])N[C@@H]1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +149473 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +149473 InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-M Marvin 26.1 7 2026-09-22 +149480 SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +149482 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-22 +149482 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-22 +149482 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-22 +149486 SMILE COc1c(C)c2COC(=O)c2c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)c1C\C=C(/C)CCC([O-])=O C23H26O12 -2 Marvin 26.1 7 2026-09-22 +149486 InChI InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/p-2/b9-4+/t15-,16-,17+,20-,23+/m0/s1 C23H26O12 -2 Marvin 26.1 7 2026-09-22 +149486 InChIKey BYFGTSAYQQIUCN-HGIHDBQLSA-L Marvin 26.1 7 2026-09-22 +149494 SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2R2S 1 Marvin 26.1 7 2026-09-22 +149498 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35OR 0 Marvin 26.1 7 2026-09-22 +149499 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33OR 0 Marvin 26.1 7 2026-09-22 +149500 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31OR 0 Marvin 26.1 7 2026-09-22 +149502 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33OR 0 Marvin 26.1 7 2026-09-22 +149504 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-22 +149504 InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-22 +149504 InChIKey MDMTUGIZSFHDIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +149506 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-22 +149506 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-32-33-35(26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-22 +149506 InChIKey OVOPSQNVVWGEQG-RTCYWULBSA-M Marvin 26.1 7 2026-09-22 +149507 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-22 +149507 InChI InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/p-1/t21-,22-,23+,24-,27+/m0/s1 C28H30ClN6O7 -1 Marvin 26.1 7 2026-09-22 +149507 InChIKey NGFMQMUIOUSHGR-RTCYWULBSA-M Marvin 26.1 7 2026-09-22 +149509 SMILE CCOc1[nH]c2cccc(C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H19N6O3 -1 Marvin 26.1 7 2026-09-22 +149509 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-1 C24H20N6O3 0 Marvin 26.1 7 2026-09-22 +149509 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149522 SMILE CCOc1[n-]c2cccc(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2[n+]1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-22 +149522 InChI InChI=1S/C30H28N6O9/c1-2-43-30-31-20-9-5-8-19(28(42)45-29-24(39)22(37)23(38)25(44-29)27(40)41)21(20)36(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-35-33-26/h3-13,22-25,29,37-39H,2,14H2,1H3,(H2,32,33,34,35,40,41)/p-2/t22-,23-,24+,25-,29-/m0/s1 C30H28N6O9 0 Marvin 26.1 7 2026-09-22 +149522 InChIKey QUWFWLVOMRZLER-GMQKQUAPSA-L Marvin 26.1 7 2026-09-22 +149523 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26N6O9 -2 Marvin 26.1 7 2026-09-22 +149523 InChI InChI=1S/C30H28N6O9/c1-2-44-30-31-20-9-5-8-19(28(40)41)21(20)35(30)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)26-32-34-36(33-26)27-24(39)22(37)23(38)25(45-27)29(42)43/h3-13,22-25,27,37-39H,2,14H2,1H3,(H,40,41)(H,42,43)/p-2/t22-,23-,24+,25-,27+/m0/s1 C30H26N6O9 -2 Marvin 26.1 7 2026-09-22 +149523 InChIKey LYKDYQVBGWTPMW-GAYSTUHSSA-L Marvin 26.1 7 2026-09-22 +149524 SMILE CCCCc1[nH]c(Cl)c(C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C24H19BrClN6O3 -1 Marvin 26.1 7 2026-09-22 +149524 InChI InChI=1S/C24H20BrClN6O3/c1-2-3-8-18-27-22(26)20(24(33)34)32(18)12-13-9-10-17-16(11-13)19(25)21(35-17)14-6-4-5-7-15(14)23-28-30-31-29-23/h4-7,9-11H,2-3,8,12H2,1H3,(H2,28,29,30,31,33,34)/p-1 C24H20BrClN6O3 0 Marvin 26.1 7 2026-09-22 +149524 InChIKey UKNCIPAJCXMEME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149526 SMILE CCCCc1[n-]c(Cl)c(C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[n+]1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nn[n-]n1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-22 +149526 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(44)47-30-23(41)21(39)22(40)25(46-30)28(42)43)38(18)12-13-9-10-17-16(11-13)19(31)24(45-17)14-6-4-5-7-15(14)27-34-36-37-35-27/h4-7,9-11,21-23,25,30,39-41H,2-3,8,12H2,1H3,(H2,34,35,36,37,42,43)/p-2/t21-,22-,23+,25-,30-/m0/s1 C30H28BrClN6O9 0 Marvin 26.1 7 2026-09-22 +149526 InChIKey ZSPJGCKHEILDML-LSJIXTRLSA-L Marvin 26.1 7 2026-09-22 +149527 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnnn1[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-22 +149527 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-35-36-38(27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-22 +149527 InChIKey VCBGYNSJUOISSF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-22 +149528 SMILE CCCCc1nc(Cl)c(C([O-])=O)n1Cc1ccc2oc(c(Br)c2c1)-c1ccccc1-c1nnn(n1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-22 +149528 InChI InChI=1S/C30H28BrClN6O9/c1-2-3-8-18-33-26(32)20(29(42)43)37(18)12-13-9-10-17-16(11-13)19(31)24(46-17)14-6-4-5-7-15(14)27-34-36-38(35-27)28-23(41)21(39)22(40)25(47-28)30(44)45/h4-7,9-11,21-23,25,28,39-41H,2-3,8,12H2,1H3,(H,42,43)(H,44,45)/p-2/t21-,22-,23+,25-,28+/m0/s1 C30H26BrClN6O9 -2 Marvin 26.1 7 2026-09-22 +149528 InChIKey BVTXDDRVQANRRF-WXCVBFKSSA-L Marvin 26.1 7 2026-09-22 +149530 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-22 +149530 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-22 +149530 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149531 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +149531 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +149531 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-22 +149532 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-22 +149532 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-22 +149532 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149533 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-22 +149533 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-22 +149533 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-22 +149540 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-22 +149540 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +149540 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-22 +149549 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H45NO7PR 0 Marvin 26.1 7 2026-09-22 +149550 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +149550 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14?,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +149550 InChIKey JAGVZTPGBCMIPN-KTEPSGLNSA-L Marvin 26.1 7 2026-09-22 +149554 SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10R2 -2 Marvin 26.1 7 2026-09-22 +149555 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8R2 -2 Marvin 26.1 7 2026-09-22 +149556 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5R2 -1 Marvin 26.1 7 2026-09-22 +149586 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-22 +149586 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-22 +149586 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149592 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-22 +149592 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-22 +149592 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +149593 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-22 +149593 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-22 +149593 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +149594 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-22 +149594 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-22 +149594 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +149596 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-22 +149596 InChI InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +149596 InChIKey WRPWWVNUCXQDQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +149597 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +149597 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +149597 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-22 +149611 SMILE CCCCCCCCCC[C@@H](OO)C([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-22 +149611 InChI InChI=1S/C12H24O4/c1-2-3-4-5-6-7-8-9-10-11(16-15)12(13)14/h11,15H,2-10H2,1H3,(H,13,14)/p-1/t11-/m1/s1 C12H23O4 -1 Marvin 26.1 7 2026-09-22 +149611 InChIKey ZOTULBWGMSDACS-LLVKDONJSA-M Marvin 26.1 7 2026-09-22 +149616 SMILE CCCCCCCCCCCCCC[C@@H](OO)C([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-22 +149616 InChI InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(20-19)16(17)18/h15,19H,2-14H2,1H3,(H,17,18)/p-1/t15-/m1/s1 C16H31O4 -1 Marvin 26.1 7 2026-09-22 +149616 InChIKey IVNJLKVSGFEPKH-OAHLLOKOSA-M Marvin 26.1 7 2026-09-22 +149617 SMILE CCCCCCCCCCCC[C@@H](OO)C([O-])=O C14H27O4 -1 Marvin 26.1 7 2026-09-22 +149617 InChI InChI=1S/C14H28O4/c1-2-3-4-5-6-7-8-9-10-11-12-13(18-17)14(15)16/h13,17H,2-12H2,1H3,(H,15,16)/p-1/t13-/m1/s1 C14H27O4 -1 Marvin 26.1 7 2026-09-22 +149617 InChIKey QPKAARDIEBQXBY-CYBMUJFWSA-M Marvin 26.1 7 2026-09-22 +149618 SMILE CCCCC\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +149618 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h6-7,9-10,17,21H,2-5,8,11-16H2,1H3,(H,19,20)/p-1/b7-6-,10-9-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +149618 InChIKey ZBNXJJKFWACAPS-SVCKQPKZSA-M Marvin 26.1 7 2026-09-22 +149620 SMILE Oc1ccc(\C=C2\OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-22 +149620 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9+ C17H11O5 -1 Marvin 26.1 7 2026-09-22 +149620 InChIKey BNNVVTQUWNGKPH-NTEUORMPSA-M Marvin 26.1 7 2026-09-22 +149622 SMILE CCCCCCCCCCCCCCCC[C@@H](OO)C([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +149622 InChI InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h17,21H,2-16H2,1H3,(H,19,20)/p-1/t17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +149622 InChIKey WWJRXRMKUGIUFF-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +149623 SMILE CCCCCCCC\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +149623 InChI InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h9-10,17,21H,2-8,11-16H2,1H3,(H,19,20)/p-1/b10-9-/t17-/m1/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +149623 InChIKey ZWELXPYFRPTEGE-DOOKAGJSSA-M Marvin 26.1 7 2026-09-22 +149625 SMILE C[N+](C)(C)CCP(O)([O-])=O C5H14NO3P 0 Marvin 26.1 7 2026-09-22 +149625 InChI InChI=1S/C5H14NO3P/c1-6(2,3)4-5-10(7,8)9/h4-5H2,1-3H3,(H-,7,8,9) C5H14NO3P 0 Marvin 26.1 7 2026-09-22 +149625 InChIKey VCANKBLUHKRQLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +149626 SMILE C[N+](C)(C)C[C@H](O)P(O)([O-])=O C5H14NO4P 0 Marvin 26.1 7 2026-09-22 +149626 InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5(7)11(8,9)10/h5,7H,4H2,1-3H3,(H-,8,9,10)/t5-/m1/s1 C5H14NO4P 0 Marvin 26.1 7 2026-09-22 +149626 InChIKey YJIOAKRBBHTUPD-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +149627 SMILE CC[C@H](CO)[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-22 +149627 InChI InChI=1S/C6H13NO3/c1-2-4(3-8)5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-22 +149627 InChIKey FBQPPRTWSNHYNZ-UHNVWZDZSA-N Marvin 26.1 7 2026-09-22 +149628 SMILE C[C@H](O)[C@H](CO)[C@H]([NH3+])C([O-])=O C6H13NO4 0 Marvin 26.1 7 2026-09-22 +149628 InChI InChI=1S/C6H13NO4/c1-3(9)4(2-8)5(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4-,5-/m0/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-22 +149628 InChIKey UBLKCZXWFBWGNA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +149629 SMILE [O-]C(=O)[C@]1(Cc2ccccc2)OC(=O)\C(O1)=C\c1ccccc1 C18H13O5 -1 Marvin 26.1 7 2026-09-22 +149629 InChI InChI=1S/C18H14O5/c19-16-15(11-13-7-3-1-4-8-13)22-18(23-16,17(20)21)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)/p-1/b15-11-/t18-/m0/s1 C18H13O5 -1 Marvin 26.1 7 2026-09-22 +149629 InChIKey OLOMGTHWMBYIQH-RXBGNRNISA-M Marvin 26.1 7 2026-09-22 +149630 SMILE OC1=C(c2ccc(O)cc2)[C@](Cc2ccc(O)cc2)(OC1=O)C([O-])=O C18H13O7 -1 Marvin 26.1 7 2026-09-22 +149630 InChI InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-18(17(23)24)14(15(21)16(22)25-18)11-3-7-13(20)8-4-11/h1-8,19-21H,9H2,(H,23,24)/p-1/t18-/m0/s1 C18H13O7 -1 Marvin 26.1 7 2026-09-22 +149630 InChIKey DVKOSMUSPQXJAK-SFHVURJKSA-M Marvin 26.1 7 2026-09-22 +149631 SMILE CCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCC\C=C/CCC C24H45NO3 0 Marvin 26.1 7 2026-09-22 +149631 InChI InChI=1S/C24H45NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h7-8,18-19,22-23,26-27H,3-6,9-17,20-21H2,1-2H3,(H,25,28)/b8-7-,19-18+/t22-,23+/m0/s1 C24H45NO3 0 Marvin 26.1 7 2026-09-22 +149631 InChIKey FFYMXZBIZOWVCN-RPRXMZGESA-N Marvin 26.1 7 2026-09-22 +149632 SMILE CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H35NO5P -1 Marvin 26.1 7 2026-09-22 +149632 InChI InChI=1S/C18H36NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h4-5,14-15,17-18,20H,2-3,6-13,16,19H2,1H3,(H2,21,22,23)/p-1/b5-4-,15-14+/t17-,18+/m0/s1 C18H35NO5P -1 Marvin 26.1 7 2026-09-22 +149632 InChIKey UYQLIIBGFGHMQC-YQDZIVAPSA-M Marvin 26.1 7 2026-09-22 +149633 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCC\C=C/CCC C34H65NO3 0 Marvin 26.1 7 2026-09-22 +149633 InChI InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h7,9,27,29,32-33,36-37H,3-6,8,10-26,28,30-31H2,1-2H3,(H,35,38)/b9-7-,29-27+/t32-,33+/m0/s1 C34H65NO3 0 Marvin 26.1 7 2026-09-22 +149633 InChIKey XXWRZIYYFPIQHE-XPAOSYCESA-N Marvin 26.1 7 2026-09-22 +149642 SMILE OC1=C(C(=O)C([O-])=C(C1=O)c1ccc(O)cc1)c1ccc(O)cc1 C18H11O6 -1 Marvin 26.1 7 2026-09-22 +149642 InChI InChI=1S/C18H12O6/c19-11-5-1-9(2-6-11)13-15(21)17(23)14(18(24)16(13)22)10-3-7-12(20)8-4-10/h1-8,19-21,24H/p-1 C18H11O6 -1 Marvin 26.1 7 2026-09-22 +149642 InChIKey FKQQKMGWCJGUCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149643 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H13N3O9P -3 Marvin 26.1 7 2026-09-22 +149643 InChI InChI=1S/C11H16N3O9P/c1-5(15)12-7-2-3-14(11(18)13-7)10-9(17)8(16)6(23-10)4-22-24(19,20)21/h2-3,6,8-10,16-17H,4H2,1H3,(H2,19,20,21)(H,12,13,15,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H13N3O9P -3 Marvin 26.1 7 2026-09-22 +149643 InChIKey ZVZPSHDOUJPFEV-PEBGCTIMSA-K Marvin 26.1 7 2026-09-22 +149644 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([S-])=NC1=O C9H10N2O8PS -3 Marvin 26.1 7 2026-09-22 +149644 InChI InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O8PS -3 Marvin 26.1 7 2026-09-22 +149644 InChIKey CKTAUHRBDDXUDJ-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +149645 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(O)C([O-])=NC1=O C9H11N2O7 -1 Marvin 26.1 7 2026-09-22 +149645 InChI InChI=1S/C9H12N2O7/c12-2-4-5(14)6(15)8(18-4)11-1-3(13)7(16)10-9(11)17/h1,4-6,8,12-15H,2H2,(H,10,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H11N2O7 -1 Marvin 26.1 7 2026-09-22 +149645 InChIKey QXDXBKZJFLRLCM-UAKXSSHOSA-M Marvin 26.1 7 2026-09-22 +149646 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(O)C([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +149646 InChI InChI=1S/C9H13N2O10P/c12-3-1-11(9(16)10-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,12-14H,2H2,(H,10,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +149646 InChIKey YGRIIPJUCYYPFJ-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +149647 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[S-] C9H11N3O7PS -3 Marvin 26.1 7 2026-09-22 +149647 InChI InChI=1S/C9H14N3O7PS/c10-5-1-2-12(9(21)11-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H2,10,11,21)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O7PS -3 Marvin 26.1 7 2026-09-22 +149647 InChIKey BPWVHBCPZTVLLY-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +149648 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C(=N)N=C1[O-] C9H10FN3O8P -3 Marvin 26.1 7 2026-09-22 +149648 InChI InChI=1S/C9H13FN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H10FN3O8P -3 Marvin 26.1 7 2026-09-22 +149648 InChIKey VLZKLBLFWAHHJM-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +149656 SMILE CCC\C=C/CCCCCCCC\C=C\C=O C16H28O 0 Marvin 26.1 7 2026-09-22 +149656 InChI InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-5,14-16H,2-3,6-13H2,1H3/b5-4-,15-14+ C16H28O 0 Marvin 26.1 7 2026-09-22 +149656 InChIKey LONIPGWTNKHADU-YQMRQDNGSA-N Marvin 26.1 7 2026-09-22 +149659 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C24H42O19 0 Marvin 26.1 7 2026-09-22 +149659 InChI InChI=1S/C24H42O19/c1-5-9(27)12(30)15(33)22(37-5)42-19-17(35)21(36)39-8(4-26)18(19)41-24-20(14(32)11(29)7(3-25)40-24)43-23-16(34)13(31)10(28)6(2)38-23/h5-36H,3-4H2,1-2H3/t5-,6-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16-,17+,18+,19+,20+,21?,22-,23-,24-/m0/s1 C24H42O19 0 Marvin 26.1 7 2026-09-22 +149659 InChIKey LKOHREGGXUJGKC-NTQZDHPLSA-N Marvin 26.1 7 2026-09-22 +149661 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC\C=C/CCCCCCCC C40H79NO3 0 Marvin 26.1 7 2026-09-22 +149661 InChI InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39+/m0/s1 C40H79NO3 0 Marvin 26.1 7 2026-09-22 +149661 InChIKey AOHMXFJFQLUIJL-RDUWXOKWSA-N Marvin 26.1 7 2026-09-22 +149662 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCC\C=C/CCCCCCCC C40H78NO4 -1 Marvin 26.1 7 2026-09-22 +149662 InChI InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,37-38,40,42-43,45H,3-16,19-36H2,1-2H3,(H,41,44)/p-1/b18-17-/t37-,38+,40-/m0/s1 C40H78NO4 -1 Marvin 26.1 7 2026-09-22 +149662 InChIKey KBVAIKYKOQVABM-FJHZTNJWSA-M Marvin 26.1 7 2026-09-22 +149663 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[*] C14H23NO14RS -1 Marvin 26.1 7 2026-09-22 +149664 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H33NO18RS -1 Marvin 26.1 7 2026-09-22 +149670 SMILE CC(=O)[C@@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +149670 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m1/s1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +149670 InChIKey ZBFFNPODXBJBPW-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +149671 SMILE CC(=O)[C@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +149671 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +149671 InChIKey ZBFFNPODXBJBPW-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +149673 SMILE C[NH2+][C@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +149673 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +149673 InChIKey KWGRBVOPPLSCSI-PSASIEDQSA-O Marvin 26.1 7 2026-09-22 +149674 SMILE C[NH2+][C@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +149674 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +149674 InChIKey KWGRBVOPPLSCSI-SCZZXKLOSA-O Marvin 26.1 7 2026-09-22 +149676 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +149676 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +149676 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +149682 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H6NO8P2R2 -1 Marvin 26.1 7 2026-09-22 +149683 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C([O-])=O C18H15O9 -1 Marvin 26.1 7 2026-09-22 +149683 InChI InChI=1S/C18H16O9/c1-7(19)5-17(26)6-9-2-8-3-10(20)4-11(21)12(8)14(22)13(9)15(23)18(17,27)16(24)25/h2-4,20-22,26-27H,5-6H2,1H3,(H,24,25)/p-1 C18H15O9 -1 Marvin 26.1 7 2026-09-22 +149683 InChIKey VCTAIMOLJVTPNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149685 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PR2S 0 Marvin 26.1 7 2026-09-22 +149686 SMILE CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +149687 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +149688 SMILE CC(=O)CC(=O)CC1(O)Cc2cc3cc(O)cc(O)c3c(O)c2C(=O)C1(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H42N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +149690 SMILE [O-]C(=O)[C@H](Cc1ccccc1)NC([*])=O C10H9NO3R -1 Marvin 26.1 7 2026-09-22 +149697 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-22 +149697 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-22 +149697 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-22 +149698 SMILE OC[C@H](NC([*])=O)C([O-])=O C4H5NO4R -1 Marvin 26.1 7 2026-09-22 +149699 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C25H39NO3 -2 Marvin 26.1 7 2026-09-22 +149699 InChI InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/p-2/t23-/m0/s1 C25H39NO3 -2 Marvin 26.1 7 2026-09-22 +149699 InChIKey BAHIJPSQSKWCJX-QHCPKHFHSA-L Marvin 26.1 7 2026-09-22 +149700 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C27H43NO3 -2 Marvin 26.1 7 2026-09-22 +149700 InChI InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h16-18,20-21,25H,2-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-2/t25-/m0/s1 C27H43NO3 -2 Marvin 26.1 7 2026-09-22 +149700 InChIKey PHZQULSGYVCYNC-VWLOTQADSA-L Marvin 26.1 7 2026-09-22 +149701 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C31H39NO3 -2 Marvin 26.1 7 2026-09-22 +149701 InChI InChI=1S/C31H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h3-4,6-7,9-10,12-13,15-16,18-22,24-25,29H,2,5,8,11,14,17,23,26-27H2,1H3,(H,32,33)(H,34,35)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t29-/m0/s1 C31H39NO3 -2 Marvin 26.1 7 2026-09-22 +149701 InChIKey FUOZUQXXOVQAMJ-ZANAJQNJSA-L Marvin 26.1 7 2026-09-22 +149703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccnc1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-22 +149703 InChI InChI=1S/C27H39N8O17P3S/c1-27(2,21(38)24(39)31-7-5-17(36)30-8-9-56-26(40)15-4-3-6-29-10-15)12-49-55(46,47)52-54(44,45)48-11-16-20(51-53(41,42)43)19(37)25(50-16)35-14-34-18-22(28)32-13-33-23(18)35/h3-4,6,10,13-14,16,19-21,25,37-38H,5,7-9,11-12H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,28,32,33)(H2,41,42,43)/p-5/t16-,19-,20-,21+,25-/m1/s1 C27H34N8O17P3S -5 Marvin 26.1 7 2026-09-22 +149703 InChIKey UORAOPAXZXNLTD-MJQNIGQHSA-I Marvin 26.1 7 2026-09-22 +149705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-22 +149705 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-22 +149705 InChIKey PTJTVELTWZMHPG-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +149707 SMILE [O-]C1=CC(=O)OC(=C1)c1cccnc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +149707 InChI InChI=1S/C10H7NO3/c12-8-4-9(14-10(13)5-8)7-2-1-3-11-6-7/h1-6,12H/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +149707 InChIKey HWOWEGAQDKKHDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +149708 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO3 -1 Marvin 26.1 7 2026-09-22 +149708 InChI InChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/p-1/b19-10+,20-13+ C25H30NO3 -1 Marvin 26.1 7 2026-09-22 +149708 InChIKey ZNJZUQFWKYQGPY-OPBVARBZSA-M Marvin 26.1 7 2026-09-22 +149709 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC1=C([O-])C=C(OC1=O)c1cccnc1 C25H30NO4 -1 Marvin 26.1 7 2026-09-22 +149709 InChI 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2026-09-22 +150013 InChI InChI=1S/C15H12O4/c1-7-2-8-4-9-5-10(16)6-12(18)14(9)15(19)13(8)11(17)3-7/h2-3,5-6,16-18H,4H2,1H3 C15H12O4 0 Marvin 26.1 7 2026-09-22 +150013 InChIKey LAJSXCAVRQXZIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150015 SMILE CCC([NH3+])c1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +150015 InChI InChI=1S/C9H13N/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2,10H2,1H3/p+1 C9H14N 1 Marvin 26.1 7 2026-09-22 +150015 InChIKey AQFLVLHRZFLDDV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +150016 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2C1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +150016 InChI InChI=1S/C15H14O5/c1-15(20)5-8-2-7-3-9(16)4-10(17)12(7)14(19)13(8)11(18)6-15/h2-4,16-17,19-20H,5-6H2,1H3 C15H14O5 0 Marvin 26.1 7 2026-09-22 +150016 InChIKey FELQSDLZFDTZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150018 SMILE CC([NH3+])CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +150018 InChI InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +150018 InChIKey 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2026-09-22 +15036 SMILE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +15036 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +15036 InChIKey SHGAZHPCJJPHSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +15075 SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-22 +15075 InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-22 +15075 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +150859 SMILE OC1=CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2[CH-]1 C18H11O7 -1 Marvin 26.1 7 2026-09-22 +150859 InChI InChI=1S/C18H11O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-19,21-23H/q-1/t7-,18+/m0/s1 C18H11O7 -1 Marvin 26.1 7 2026-09-22 +150859 InChIKey AYCXQZRUDLGHEU-ULCDLSAGSA-N Marvin 26.1 7 2026-09-22 +150860 SMILE O[C@H]1CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2C1 C18H14O7 0 Marvin 26.1 7 2026-09-22 +150860 InChI InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1 C18H14O7 0 Marvin 26.1 7 2026-09-22 +150860 InChIKey QATMRPSCQAYYCA-OIROLDLGSA-N Marvin 26.1 7 2026-09-22 +150861 SMILE [NH3+]CCCc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +150861 InChI InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2/p+1 C9H14N 1 Marvin 26.1 7 2026-09-22 +150861 InChIKey LYUQWQRTDLVQGA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +150862 SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1=O C13H15NO3 0 Marvin 26.1 7 2026-09-22 +150862 InChI InChI=1S/C13H15NO3/c1-13(2)10(14-12(17)11(13)16)7-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,14,17) C13H15NO3 0 Marvin 26.1 7 2026-09-22 +150862 InChIKey MNKCCFOQDGJSLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150863 SMILE CC1(C)C([NH3+])C([O-])=NC1Cc1ccc(O)cc1 C13H18N2O2 0 Marvin 26.1 7 2026-09-22 +150863 InChI InChI=1S/C13H18N2O2/c1-13(2)10(15-12(17)11(13)14)7-8-3-5-9(16)6-4-8/h3-6,10-11,16H,7,14H2,1-2H3,(H,15,17) C13H18N2O2 0 Marvin 26.1 7 2026-09-22 +150863 InChIKey MCRWIHVHOLDIFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150864 SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1=N C13H16N2O2 0 Marvin 26.1 7 2026-09-22 +150864 InChI InChI=1S/C13H16N2O2/c1-13(2)10(15-12(17)11(13)14)7-8-3-5-9(16)6-4-8/h3-6,10,14,16H,7H2,1-2H3,(H,15,17) C13H16N2O2 0 Marvin 26.1 7 2026-09-22 +150864 InChIKey RMXPIGPTRDTXGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150865 SMILE CCCCCC(=O)c1c(O)cc(O)cc1O C12H16O4 0 Marvin 26.1 7 2026-09-22 +150865 InChI InChI=1S/C12H16O4/c1-2-3-4-5-9(14)12-10(15)6-8(13)7-11(12)16/h6-7,13,15-16H,2-5H2,1H3 C12H16O4 0 Marvin 26.1 7 2026-09-22 +150865 InChIKey RGMMTOZHCJCZRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +150868 SMILE COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2c(C1=O)c(O)c(Cl)c(C)c2Cl C17H12Cl2O7 0 Marvin 26.1 7 2026-09-22 +150868 InChI InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3/t17-/m1/s1 C17H12Cl2O7 0 Marvin 26.1 7 2026-09-22 +150868 InChIKey LUBKKVGXMXTXOZ-QGZVFWFLSA-N Marvin 26.1 7 2026-09-22 +152 SMILE C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +152 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +152 InChIKey KRCZYMFUWVJCLI-BBBLOLIVSA-N Marvin 26.1 7 2026-09-22 +152049 SMILE CCCCCCCCCC\C=C/CCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C C45H78O2 0 Marvin 26.1 7 2026-09-22 +152049 InChI InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h16-17,26,35-36,38-42H,7-15,18-25,27-34H2,1-6H3/b17-16-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1 C45H78O2 0 Marvin 26.1 7 2026-09-22 +152049 InChIKey MREOOHOCPSHRGR-AFFZRSIFSA-N Marvin 26.1 7 2026-09-22 +152050 SMILE CCCCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +152050 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h13-14,26-28,32-34,38,49-50H,4-12,15-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b14-13-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +152050 InChIKey IVOWZZDWEHGSGB-JUGOISETSA-I Marvin 26.1 7 2026-09-22 +152055 SMILE Cc1cc(O)c2C(=O)c3c(O)c(O)ccc3C(=O)c2c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +152055 InChI InChI=1S/C15H10O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,16-17,19H,1H3 C15H10O5 0 Marvin 26.1 7 2026-09-22 +152055 InChIKey WLOSKKPZIOUGFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +152057 SMILE Cc1cc(O)c2C(=O)c3c(O)c([O-])ccc3C(=O)c2c1-c1c(C)cc2C(=O)c3ccc(O)c(O)c3C(=O)c2c1O C30H17O10 -1 Marvin 26.1 7 2026-09-22 +152057 InChI InChI=1S/C30H18O10/c1-9-7-13-21(29(39)19-11(24(13)34)3-5-14(31)26(19)36)28(38)18(9)17-10(2)8-16(33)22-23(17)25(35)12-4-6-15(32)27(37)20(12)30(22)40/h3-8,31-33,36-38H,1-2H3/p-1 C30H17O10 -1 Marvin 26.1 7 2026-09-22 +152057 InChIKey XHKQDFVQROFUEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +15208 SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-22 +15208 InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +15208 InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-22 +15226 SMILE [O-]S(=O)(=O)SSS([O-])(=O)=O O6S4 -2 Marvin 26.1 7 2026-09-22 +15226 InChI InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O6S4 -2 Marvin 26.1 7 2026-09-22 +15226 InChIKey HPQYKCJIWQFJMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +152555 SMILE CCCCCC(=O)c1c(O)cc(O)c(Cl)c1O C12H15ClO4 0 Marvin 26.1 7 2026-09-22 +152555 InChI InChI=1S/C12H15ClO4/c1-2-3-4-5-7(14)10-8(15)6-9(16)11(13)12(10)17/h6,15-17H,2-5H2,1H3 C12H15ClO4 0 Marvin 26.1 7 2026-09-22 +152555 InChIKey OTRYFPNTAFPSBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +152564 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +152564 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(26-25)12-13-17-16(18(21)14-19(17)22)10-7-4-5-8-11-20(23)24/h4,7,12-13,15-17,19,22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +152564 InChIKey RGQICUMNQVAHES-ARSRFYASSA-M Marvin 26.1 7 2026-09-22 +152565 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](OS([O-])(=O)=O)[C@@H](CO)OC(O)[C@@H]4N=C(C)[O-])O[C@H]3C([O-])=O)[C@@H]2N=C(C)[O-])O[C@H]1C([O-])=O C36H50N3O34S2 -7 Marvin 26.1 7 2026-09-22 +152565 InChI InChI=1S/C36H57N3O34S2/c1-7(43)37-13-17(47)16(46)10(4-40)64-33(13)68-26-18(48)21(51)36(71-28(26)30(52)53)67-25-15(39-9(3)45)34(65-12(6-42)23(25)73-75(60,61)62)69-27-19(49)20(50)35(70-29(27)31(54)55)66-24-14(38-8(2)44)32(56)63-11(5-41)22(24)72-74(57,58)59/h10-29,32-36,40-42,46-51,56H,4-6H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,52,53)(H,54,55)(H,57,58,59)(H,60,61,62)/p-7/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+,27+,28-,29-,32?,33+,34+,35-,36-/m1/s1 C36H50N3O34S2 -7 Marvin 26.1 7 2026-09-22 +152565 InChIKey JPDWLRJMWHYFTN-LYWAPBACSA-G Marvin 26.1 7 2026-09-22 +152566 SMILE 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InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +155845 InChIKey APRTUYUNMHTWBF-REEZCCHISA-N Marvin 26.1 7 2026-09-22 +155847 SMILE CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C11H20N2O3 0 Marvin 26.1 7 2026-09-22 +155847 InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 C11H20N2O3 0 Marvin 26.1 7 2026-09-22 +155847 InChIKey VTJUNIYRYIAIHF-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +155848 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C8H14N2O3 0 Marvin 26.1 7 2026-09-22 +155848 InChI InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 C8H14N2O3 0 Marvin 26.1 7 2026-09-22 +155848 InChIKey WPWUFUBLGADILS-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +155849 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=O C10H16N3O4 -1 Marvin 26.1 7 2026-09-22 +155849 InChI InChI=1S/C10H17N3O4/c1-6(11)10(17)13-4-2-3-7(13)9(16)12-5-8(14)15/h6-7H,2-5,11H2,1H3,(H,12,16)(H,14,15)/p-1/t6-,7-/m0/s1 C10H16N3O4 -1 Marvin 26.1 7 2026-09-22 +155849 InChIKey UGTHTQWIQKEDEH-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +155850 SMILE CC[C@H](C)[C@H](N=C([O-])CN=C([O-])C[NH3+])C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +155850 InChI InChI=1S/C10H19N3O4/c1-3-6(2)9(10(16)17)13-8(15)5-12-7(14)4-11/h6,9H,3-5,11H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-2/t6-,9-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +155850 InChIKey XMPXVJIDADUOQB-RCOVLWMOSA-L Marvin 26.1 7 2026-09-22 +155851 SMILE [NH3+]CC([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C9H14N3O4 -1 Marvin 26.1 7 2026-09-22 +155851 InChI InChI=1S/C9H15N3O4/c10-4-7(13)11-5-8(14)12-3-1-2-6(12)9(15)16/h6H,1-5,10H2,(H,11,13)(H,15,16)/p-1/t6-/m0/s1 C9H14N3O4 -1 Marvin 26.1 7 2026-09-22 +155851 InChIKey BUEFQXUHTUZXHR-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +155852 SMILE CSCC[C@@H](O)C([O-])=O C5H9O3S -1 Marvin 26.1 7 2026-09-22 +155852 InChI InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3S -1 Marvin 26.1 7 2026-09-22 +155852 InChIKey ONFOSYPQQXJWGS-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +155853 SMILE C[S+](C)CC[C@@H](O)C([O-])=O C6H12O3S 0 Marvin 26.1 7 2026-09-22 +155853 InChI InChI=1S/C6H12O3S/c1-10(2)4-3-5(7)6(8)9/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3S 0 Marvin 26.1 7 2026-09-22 +155853 InChIKey BEBZGOSIJCIAKQ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +155854 SMILE CC[C@H](C\C(C)=C\C(\C)=C\C)[C@H](O)C\C=C\C=C\[C@@H](O)CCC\C=C(/C)C(=O)C1=C(O)C(=C)N=C1[O-] C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155854 InChI InChI=1S/C30H43NO5/c1-7-20(3)18-21(4)19-24(8-2)26(33)17-11-9-10-15-25(32)16-13-12-14-22(5)28(34)27-29(35)23(6)31-30(27)36/h7,9-11,14-15,18,24-26,32-33,35H,6,8,12-13,16-17,19H2,1-5H3,(H,31,36)/p-1/b11-9+,15-10+,20-7+,21-18+,22-14+/t24-,25-,26-/m1/s1 C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155854 InChIKey FCGZEXQWFXATHB-NGHADPOJSA-M Marvin 26.1 7 2026-09-22 +155855 SMILE CC[C@H](C\C(C)=C\C(\C)=C\C)[C@H](O)C[C@@H]1C=C[C@@H]2[C@@H](O)CCC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=C)N=C1[O-] C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155855 InChI InChI=1S/C30H43NO5/c1-7-17(3)14-18(4)15-20(8-2)25(33)16-21-12-13-22-23(10-9-11-24(22)32)30(21,6)28(35)26-27(34)19(5)31-29(26)36/h7,12-14,20-25,32-34H,5,8-11,15-16H2,1-4,6H3,(H,31,36)/p-1/b17-7+,18-14+/t20-,21+,22+,23-,24+,25-,30-/m1/s1 C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155855 InChIKey WAHHOBXSQMNWES-RPKBUXNYSA-M Marvin 26.1 7 2026-09-22 +155856 SMILE CC[C@@H]1C[C@]2(C)C=C(C)[C@H](C)C[C@]22N=C([O-])C(=C2O)C(=O)[C@]2(C)[C@H](C[C@H]1O)C=C[C@@H]1[C@@H](O)CCC[C@@H]21 C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155856 InChI InChI=1S/C30H43NO5/c1-6-18-15-28(4)13-16(2)17(3)14-30(28)26(35)24(27(36)31-30)25(34)29(5)19(12-23(18)33)10-11-20-21(29)8-7-9-22(20)32/h10-11,13,17-23,32-33,35H,6-9,12,14-15H2,1-5H3,(H,31,36)/p-1/t17-,18-,19+,20+,21-,22+,23-,28+,29-,30-/m1/s1 C30H42NO5 -1 Marvin 26.1 7 2026-09-22 +155856 InChIKey FVMMLTQICWHKRS-XEYQCMGESA-M Marvin 26.1 7 2026-09-22 +155857 SMILE CC(=O)CC(=O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C14H12O6 0 Marvin 26.1 7 2026-09-22 +155857 InChI InChI=1S/C14H12O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,17-18H,2,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-22 +155857 InChIKey XEKXZRSDQWXNPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +155858 SMILE CC(=O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C12H10O5 0 Marvin 26.1 7 2026-09-22 +155858 InChI InChI=1S/C12H10O5/c1-6(13)2-9-4-7-3-8(14)5-10(15)11(7)12(16)17-9/h3-5,14-15H,2H2,1H3 C12H10O5 0 Marvin 26.1 7 2026-09-22 +155858 InChIKey ASXQQFFJWJUYLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +155859 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +155860 SMILE CC(=O)Cc1cc(O)c(C)c(O)c1C=O C11H12O4 0 Marvin 26.1 7 2026-09-22 +155860 InChI InChI=1S/C11H12O4/c1-6(13)3-8-4-10(14)7(2)11(15)9(8)5-12/h4-5,14-15H,3H2,1-2H3 C11H12O4 0 Marvin 26.1 7 2026-09-22 +155860 InChIKey NYFZWIIIOFTTKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +155861 SMILE CC[C@H](C)\C=C(/C)\C=C\C(=O)Cc1cc(O)c(C)c(O)c1C=O C19H24O4 0 Marvin 26.1 7 2026-09-22 +155861 InChI InChI=1S/C19H24O4/c1-5-12(2)8-13(3)6-7-16(21)9-15-10-18(22)14(4)19(23)17(15)11-20/h6-8,10-12,22-23H,5,9H2,1-4H3/b7-6+,13-8+/t12-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-22 +155861 InChIKey SRUILBLGVMJFPG-YDROHTJRSA-N Marvin 26.1 7 2026-09-22 +155862 SMILE C\C=C\C=C\C=C\C(=O)Cc1cc(O)cc(O)c1C=O C16H16O4 0 Marvin 26.1 7 2026-09-22 +155862 InChI InChI=1S/C16H16O4/c1-2-3-4-5-6-7-13(18)8-12-9-14(19)10-16(20)15(12)11-17/h2-7,9-11,19-20H,8H2,1H3/b3-2+,5-4+,7-6+ C16H16O4 0 Marvin 26.1 7 2026-09-22 +155862 InChIKey LITHMLBEDFFPOX-ICDJNDDTSA-N Marvin 26.1 7 2026-09-22 +155863 SMILE Cc1cc(O)cc(O)c1C=O C8H8O3 0 Marvin 26.1 7 2026-09-22 +155863 InChI InChI=1S/C8H8O3/c1-5-2-6(10)3-8(11)7(5)4-9/h2-4,10-11H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-22 +155863 InChIKey LJFQTUKKYWDRAT-UHFFFAOYSA-N Marvin 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2026-09-22 +15588 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +15588 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +155884 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@H](O)[*] C24H41NO26P2R2 -2 Marvin 26.1 7 2026-09-22 +155885 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)[C@H](O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18PR2 -1 Marvin 26.1 7 2026-09-22 +155886 SMILE OC[C@H](NC(=O)[C@H](O)[*])[C@H](O)[C@H](O)[*] C6H11NO5R2 0 Marvin 26.1 7 2026-09-22 +155887 SMILE OC[C@H](NC(=O)C[*])[C@H](O)[C@H](O)[*] C6H11NO4R2 0 Marvin 26.1 7 2026-09-22 +155888 SMILE C\C=C\[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@@H]1C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-22 +155888 InChI InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +155888 InChIKey BYVVOONSAAQMKI-NMEWZTTESA-N Marvin 26.1 7 2026-09-22 +155889 SMILE C\C=C/C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C27H31NO4 0 Marvin 26.1 7 2026-09-22 +155889 InChI InChI=1S/C27H31NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(18-28-27(25)32)21-13-15-22(29)16-14-21/h4-7,11-19,29H,8-10H2,1-3H3,(H2,28,31,32)/b5-4-,7-6+,17-12+,20-11+/t19-/m1/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +155889 InChIKey WEDGCCUNYOUPHX-BQACNKTJSA-N Marvin 26.1 7 2026-09-22 +15589 SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-22 +15589 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +15589 InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +155890 SMILE C\C=C/C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(\O)=C1/C([O-])=N[C@@H](Cc2ccc(O)cc2)C1=O C27H32NO4 -1 Marvin 26.1 7 2026-09-22 +155890 InChI InChI=1S/C27H33NO4/c1-4-5-6-7-9-19(2)10-8-11-20(3)12-17-24(30)25-26(31)23(28-27(25)32)18-21-13-15-22(29)16-14-21/h4-7,11-17,19,23,29-30H,8-10,18H2,1-3H3,(H,28,32)/p-1/b5-4-,7-6+,17-12+,20-11+,25-24+/t19-,23+/m1/s1 C27H32NO4 -1 Marvin 26.1 7 2026-09-22 +155890 InChIKey YSSAANFDQOSWCH-KTTQBTPYSA-M Marvin 26.1 7 2026-09-22 +155893 SMILE C\C=C\C=C/C[C@@H](C)CC\C=C(/C)\C=C\C(=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H59N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +155906 SMILE CC(C)=C1CC[C@@]2(C)CCC(C)=CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +155906 InChI InChI=1S/C15H24/c1-11(2)13-8-10-15(4)9-7-12(3)5-6-14(13)15/h5,14H,6-10H2,1-4H3/t14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +155906 InChIKey BHSLMCXELUOVBY-HUUCEWRRSA-N Marvin 26.1 7 2026-09-22 +155907 SMILE C\C(C([O-])=O)=C1\CC[C@@]2(C)CCC(C)=CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +155907 InChI InChI=1S/C15H22O2/c1-10-4-5-13-12(11(2)14(16)17)7-9-15(13,3)8-6-10/h4,13H,5-9H2,1-3H3,(H,16,17)/p-1/b12-11+/t13-,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +155907 InChIKey KFDDUAXEWGCSIT-QXFGWPSGSA-M Marvin 26.1 7 2026-09-22 +155909 SMILE C\C(C([O-])=O)=C1\CC[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +155909 InChI InChI=1S/C15H22O3/c1-9-4-5-12-11(10(2)14(17)18)6-7-15(12,3)13(16)8-9/h4,12-13,16H,5-8H2,1-3H3,(H,17,18)/p-1/b11-10+/t12-,13+,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +155909 InChIKey UBTZCHHLMCBTIV-WDHFGGHWSA-M Marvin 26.1 7 2026-09-22 +155910 SMILE CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C14H20O2 0 Marvin 26.1 7 2026-09-22 +155910 InChI InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12+,14-/m1/s1 C14H20O2 0 Marvin 26.1 7 2026-09-22 +155910 InChIKey IIQOUDJDCRTCJY-MBNYWOFBSA-N Marvin 26.1 7 2026-09-22 +155911 SMILE C\C(C([O-])=O)=C1\C[C@@H](O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2O C15H21O4 -1 Marvin 26.1 7 2026-09-22 +155911 InChI InChI=1S/C15H22O4/c1-8-4-5-11-10(9(2)14(18)19)7-13(17)15(11,3)12(16)6-8/h4,11-13,16-17H,5-7H2,1-3H3,(H,18,19)/p-1/b10-9+/t11-,12+,13-,15-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-22 +155911 InChIKey SFKVYZKKPMSRCR-JBOWGTNDSA-M Marvin 26.1 7 2026-09-22 +155912 SMILE CCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC=C12 C14H18O2 0 Marvin 26.1 7 2026-09-22 +155912 InChI InChI=1S/C14H18O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5-6,8,12,15H,4,7H2,1-3H3/t12-,14+/m0/s1 C14H18O2 0 Marvin 26.1 7 2026-09-22 +155912 InChIKey UCCFSWQSMDQYHO-GXTWGEPZSA-N Marvin 26.1 7 2026-09-22 +155913 SMILE CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(C)C[C@@H]2OC(=O)[C@@H]1CCC[NH2+]1 C19H28NO3 1 Marvin 26.1 7 2026-09-22 +155913 InChI InChI=1S/C19H27NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7,11,14-15,17,20H,4-6,8-10H2,1-3H3/p+1/t14-,15+,17+,19+/m1/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-22 +155913 InChIKey DLPUOZGNMZKXKB-YEWFCNIMSA-O Marvin 26.1 7 2026-09-22 +155914 SMILE CCC1=CC(=O)[C@@]2(C)[C@H](CC(C)=CC=C12)OC(=O)[C@@H]1CCC[NH2+]1 C19H26NO3 1 Marvin 26.1 7 2026-09-22 +155914 InChI InChI=1S/C19H25NO3/c1-4-13-11-16(21)19(3)14(13)8-7-12(2)10-17(19)23-18(22)15-6-5-9-20-15/h7-8,11,15,17,20H,4-6,9-10H2,1-3H3/p+1/t15-,17-,19-/m0/s1 C19H26NO3 1 Marvin 26.1 7 2026-09-22 +155914 InChIKey LOOAMPJDSIVZQC-IEZWGBDMSA-O Marvin 26.1 7 2026-09-22 +155926 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)[C@H](O)[*] C12H21NO13PR2 -1 Marvin 26.1 7 2026-09-22 +155929 SMILE OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*] C6H11NO5R2 0 Marvin 26.1 7 2026-09-22 +15593 SMILE OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O C6H3O8 -3 Marvin 26.1 7 2026-09-22 +15593 InChI InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 C6H3O8 -3 Marvin 26.1 7 2026-09-22 +15593 InChIKey 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InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-22 +15597 InChIKey CABHHUMGNFUZCZ-REOHCLBHSA-J Marvin 26.1 7 2026-09-22 +15598 SMILE CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +15598 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +15598 InChIKey YNOXCRMFGMSKIJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +15600 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +15600 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +15600 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N Marvin 26.1 7 2026-09-22 +156049 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-22 +156049 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +156049 InChIKey IYPGULUSNSBANC-VPNHEHDPSA-M Marvin 26.1 7 2026-09-22 +15605 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +15605 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +15605 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-22 +156051 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)N1C=CC(=O)NC1=O C12H16N3O10PR2 0 Marvin 26.1 7 2026-09-22 +156052 SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)[C@H]([NH2+][*])C([*])=O C13H18N3O10PR2 0 Marvin 26.1 7 2026-09-22 +15606 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +15606 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +15606 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +156067 SMILE COc1cc(\C=C\COC(C)=O)cc(OC)c1O C13H16O5 0 Marvin 26.1 7 2026-09-22 +156067 InChI InChI=1S/C13H16O5/c1-9(14)18-6-4-5-10-7-11(16-2)13(15)12(8-10)17-3/h4-5,7-8,15H,6H2,1-3H3/b5-4+ C13H16O5 0 Marvin 26.1 7 2026-09-22 +156067 InChIKey JMBAYAOTPDVMAE-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +156068 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-22 +156068 InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23-/m0/s1 C23H37NO19 -2 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InChI InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H C8H5F3O 0 Marvin 26.1 7 2026-09-22 +156309 InChIKey BEOBZEOPTQQELP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156310 SMILE OCc1ccc(cc1)C(F)(F)F C8H7F3O 0 Marvin 26.1 7 2026-09-22 +156310 InChI InChI=1S/C8H7F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4,12H,5H2 C8H7F3O 0 Marvin 26.1 7 2026-09-22 +156310 InChIKey MOOUWXDQAUXZRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156311 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO[*])O[*])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H78O15P2R2 -2 Marvin 26.1 7 2026-09-22 +156324 SMILE CCCCCCCCCCCCCCCC(=O)OCC(CO)OC([*])=O C20H37O5R 0 Marvin 26.1 7 2026-09-22 +156325 SMILE [*]C(=O)OCC(CO[*])O[*] C4H5O4R3 0 Marvin 26.1 7 2026-09-22 +156326 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H46N3O6S -3 Marvin 26.1 7 2026-09-22 +156326 InChI InChI=1S/C30H49N3O6S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-40-20-26(29(37)32-19-28(35)36)33-27(34)16-15-25(31)30(38)39/h9,11,13,17,25-26H,6-8,10,12,14-16,18-20,31H2,1-5H3,(H,32,37)(H,33,34)(H,35,36)(H,38,39)/p-3/b22-11+,23-13+,24-17+/t25-,26-/m0/s1 C30H46N3O6S -3 Marvin 26.1 7 2026-09-22 +156326 InChIKey BAJIBEVLRWVBAZ-DPRMOSMCSA-K Marvin 26.1 7 2026-09-22 +156330 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=NCC([O-])=O C25H41N2O3S -1 Marvin 26.1 7 2026-09-22 +156330 InChI InChI=1S/C25H42N2O3S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-31-18-23(26)25(30)27-17-24(28)29/h9,11,13,15,23H,6-8,10,12,14,16-18,26H2,1-5H3,(H,27,30)(H,28,29)/p-1/b20-11+,21-13+,22-15+/t23-/m0/s1 C25H41N2O3S -1 Marvin 26.1 7 2026-09-22 +156330 InChIKey TYCCRNJYZFFAOS-UAQSTNRTSA-M Marvin 26.1 7 2026-09-22 +156333 SMILE CCCCCC\C=C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156333 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156333 InChIKey ARQUZFJQPYWSSL-NBLUIMTHSA-I Marvin 26.1 7 2026-09-22 +156334 SMILE CCCCCC\C=C\C=C/CC([O-])=O C12H19O2 -1 Marvin 26.1 7 2026-09-22 +156334 InChI InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-10H,2-6,11H2,1H3,(H,13,14)/p-1/b8-7+,10-9- C12H19O2 -1 Marvin 26.1 7 2026-09-22 +156334 InChIKey HXIKQPSPGQKVNW-GOJKSUSPSA-M Marvin 26.1 7 2026-09-22 +156343 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)C=CC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-22 +156343 InChI InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H34O7 0 Marvin 26.1 7 2026-09-22 +156343 InChIKey SGTJQTPUMKGFFZ-RFMSQVAGSA-N Marvin 26.1 7 2026-09-22 +156344 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+] C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +156344 InChI InChI=1S/C40H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,38H,3-13,15,18,20-37,41H2,1-2H3,(H,44,45)/b16-14-,19-17-/t38-/m1/s1 C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +156344 InChIKey NAATUJUDSXLUNF-GTYXVALASA-N Marvin 26.1 7 2026-09-22 +156345 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[NH3+] C38H74NO8P 0 Marvin 26.1 7 2026-09-22 +156345 InChI InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35,39H2,1-2H3,(H,42,43)/b15-13-/t36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-22 +156345 InChIKey BRYOYMHQKFZILR-MRDDHZETSA-N Marvin 26.1 7 2026-09-22 +156346 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(CC3=C(C)[C@@]4(CC[C@]13C)C=CC(=O)OC4(C)C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-22 +156346 InChI InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-22 +156346 InChIKey HYHJAMQARBFCBV-RXBPMRIASA-N Marvin 26.1 7 2026-09-22 +156347 SMILE CCCCC(C)OC(=O)c1ccccc1 C13H18O2 0 Marvin 26.1 7 2026-09-22 +156347 InChI InChI=1S/C13H18O2/c1-3-4-8-11(2)15-13(14)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3 C13H18O2 0 Marvin 26.1 7 2026-09-22 +156347 InChIKey RDZOLJBSUTTYRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156348 SMILE CCCC(CC)OC(=O)c1ccccc1 C13H18O2 0 Marvin 26.1 7 2026-09-22 +156348 InChI InChI=1S/C13H18O2/c1-3-8-12(4-2)15-13(14)11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3 C13H18O2 0 Marvin 26.1 7 2026-09-22 +156348 InChIKey ZUUPNDANIDMUPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156350 SMILE COC(=O)[C@]12C(=O)[C-](C)C(=O)[C@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C2=C C26H37O5 -1 Marvin 26.1 7 2026-09-22 +156350 InChI InChI=1S/C26H37O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h16-18,27H,2,9-13H2,1,3-8H3/q-1/t16-,17+,18-,23-,24-,25+,26+/m1/s1 C26H37O5 -1 Marvin 26.1 7 2026-09-22 +156350 InChIKey OPORUANQNQYPAX-VRXPBCJFSA-N Marvin 26.1 7 2026-09-22 +15636 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +15636 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +15636 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 +156378 SMILE [NH3+][C@@H](CSCC=O)C([O-])=O C5H9NO3S 0 Marvin 26.1 7 2026-09-22 +156378 InChI InChI=1S/C5H9NO3S/c6-4(5(8)9)3-10-2-1-7/h1,4H,2-3,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3S 0 Marvin 26.1 7 2026-09-22 +156378 InChIKey DRZHETASIKUFOK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +156380 SMILE COC(=O)[C@]12C(=O)[C-](C)C(=O)[C@](C)(C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C)C2=C C26H35O5 -1 Marvin 26.1 7 2026-09-22 +156380 InChI InChI=1S/C26H35O5/c1-14-19(28)24(6)13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-25(17,7)26(15(24)2,20(14)29)21(30)31-8/h16-17H,2,9-13H2,1,3-8H3/q-1/t16-,17+,23-,24-,25+,26+/m1/s1 C26H35O5 -1 Marvin 26.1 7 2026-09-22 +156380 InChIKey PBDRJEWXCZZRTC-URTUJHJYSA-N Marvin 26.1 7 2026-09-22 +156383 SMILE CCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +156383 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +156383 InChIKey IJFLXRCJWPKGKJ-XIRPNGCASA-I Marvin 26.1 7 2026-09-22 +156384 SMILE O[C@H]1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-22 +156384 InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2/t9-/m0/s1 C9H10O 0 Marvin 26.1 7 2026-09-22 +156384 InChIKey YIAPLDFPUUJILH-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +156395 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C28H45N3O20R2 0 Marvin 26.1 7 2026-09-22 +156396 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C29H47N3O20R2 0 Marvin 26.1 7 2026-09-22 +156397 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C39H61N4O28R2 -1 Marvin 26.1 7 2026-09-22 +156398 SMILE C[C@@H](O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C40H63N4O28R2 -1 Marvin 26.1 7 2026-09-22 +156399 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +156400 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +156401 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +156402 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +156406 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)OC(O)[C@@H]3N=C(C)[O-])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +156406 InChI InChI=1S/C25H42N2O19/c1-7(31)26-13-9(33)3-25(24(40)41,45-20(13)15(35)10(34)4-28)46-21-17(37)12(6-30)43-23(18(21)38)44-19-14(27-8(2)32)22(39)42-11(5-29)16(19)36/h9-23,28-30,33-39H,3-6H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19+,20+,21-,22?,23-,25-/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +156406 InChIKey KMRCGPSUZRGVOV-RYGDDSFPSA-K Marvin 26.1 7 2026-09-22 +156407 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2OC(O)[C@H](N=C(C)[O-])[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H54N3O27 -5 Marvin 26.1 7 2026-09-22 +156407 InChI InChI=1S/C36H59N3O27/c1-10(43)37-19-13(46)4-35(33(56)57,64-28(19)22(50)15(48)6-40)60-9-18-25(53)27(21(31(55)61-18)39-12(3)45)63-32-26(54)30(24(52)17(8-42)62-32)66-36(34(58)59)5-14(47)20(38-11(2)44)29(65-36)23(51)16(49)7-41/h13-32,40-42,46-55H,4-9H2,1-3H3,(H,37,43)(H,38,44)(H,39,45)(H,56,57)(H,58,59)/p-5/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1 C36H54N3O27 -5 Marvin 26.1 7 2026-09-22 +156407 InChIKey QDVVSMLRZUPDCM-NQXGSQGUSA-I Marvin 26.1 7 2026-09-22 +156409 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)cc(O)c2C(=O)O1 C25H34O4 0 Marvin 26.1 7 2026-09-22 +156409 InChI InChI=1S/C25H34O4/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-21-14-19(5)29-25(28)24(21)23(27)15-22(20)26/h8,10,12,15,19,26-27H,6-7,9,11,13-14H2,1-5H3/b17-10+,18-12+/t19-/m1/s1 C25H34O4 0 Marvin 26.1 7 2026-09-22 +156409 InChIKey SEDUMZIDOXQAEK-NDHADCBJSA-N Marvin 26.1 7 2026-09-22 +156410 SMILE C[C@@H]1Cc2c(C\C=C(/C)CC\C=C(/C)CC[C@@H]3OC3(C)C)c(O)cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-22 +156410 InChI InChI=1S/C25H34O5/c1-15(7-6-8-16(2)10-12-22-25(4,5)30-22)9-11-18-19-13-17(3)29-24(28)23(19)21(27)14-20(18)26/h8-9,14,17,22,26-27H,6-7,10-13H2,1-5H3/b15-9+,16-8+/t17-,22+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-22 +156410 InChIKey XTABYFFFAONWLS-YDIHSEQDSA-N Marvin 26.1 7 2026-09-22 +156411 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)[C@@H](O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H34O5 0 Marvin 26.1 7 2026-09-22 +156411 InChI InChI=1S/C25H34O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-20,26-27H,6-11H2,1-5H3/t13-,18+,19+,20+,24+,25+/m1/s1 C25H34O5 0 Marvin 26.1 7 2026-09-22 +156411 InChIKey LUDRFZYCQUZPEW-VAVZLDKJSA-N Marvin 26.1 7 2026-09-22 +156412 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)CC[C@]45C)Oc3cc(O)c2C(=O)O1 C25H32O5 0 Marvin 26.1 7 2026-09-22 +156412 InChI InChI=1S/C25H32O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-19,26H,6-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-22 +156412 InChIKey CFWQLQINZAVWGP-IZCXAEKASA-N Marvin 26.1 7 2026-09-22 +156413 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@](C)(CC[C@H]5C(C)(C)C(=O)C=C[C@]45C)Oc3cc(O)c2C(=O)O1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +156413 InChI InChI=1S/C25H30O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h7-8,12-13,18-19,26H,6,9-11H2,1-5H3/t13-,18+,19+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +156413 InChIKey KSQRSKKEHRYRCT-IZCXAEKASA-N Marvin 26.1 7 2026-09-22 +156414 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)CC[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O6 0 Marvin 26.1 7 2026-09-22 +156414 InChI InChI=1S/C25H30O6/c1-12-21(28)19-13-10-17-24(4)8-7-18(27)23(2,3)16(24)6-9-25(17,5)31-15(13)11-14(26)20(19)22(29)30-12/h7-8,11-12,16-17,21,26,28H,6,9-10H2,1-5H3/t12-,16+,17+,21+,24+,25+/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-22 +156414 InChIKey ZQEZDIWZMVYYDQ-FCGGSIJASA-N Marvin 26.1 7 2026-09-22 +156415 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H34O6 0 Marvin 26.1 7 2026-09-22 +156415 InChI InChI=1S/C25H34O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-20,26-28H,6-9,11H2,1-5H3/t12-,17+,18+,19+,20+,24+,25-/m1/s1 C25H34O6 0 Marvin 26.1 7 2026-09-22 +156415 InChIKey YMGGKEHLQJSJSU-CJVWRCMMSA-N Marvin 26.1 7 2026-09-22 +156416 SMILE C[C@@H]1Cc2c3C[C@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5C[C@H](O)[C@]4(C)Oc3cc(O)c2C(=O)O1 C25H32O6 0 Marvin 26.1 7 2026-09-22 +156416 InChI InChI=1S/C25H32O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h10,12,17-18,20,26,28H,6-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H32O6 0 Marvin 26.1 7 2026-09-22 +156416 InChIKey FWXJBWSYMUZVRM-GIOGGLKRSA-N Marvin 26.1 7 2026-09-22 +156417 SMILE C[C@@H]1Cc2c3C[C@@H]4[C@@](C)(Oc3cc(O)c2C(=O)O1)[C@@H](O)C[C@H]1C(C)(C)C(=O)C=C[C@]41C C25H30O6 0 Marvin 26.1 7 2026-09-22 +156417 InChI InChI=1S/C25H30O6/c1-12-8-14-13-9-18-24(4)7-6-19(27)23(2,3)17(24)11-20(28)25(18,5)31-16(13)10-15(26)21(14)22(29)30-12/h6-7,10,12,17-18,20,26,28H,8-9,11H2,1-5H3/t12-,17+,18+,20+,24+,25-/m1/s1 C25H30O6 0 Marvin 26.1 7 2026-09-22 +156417 InChIKey AUYPZMROTWAQMT-GIOGGLKRSA-N Marvin 26.1 7 2026-09-22 +156418 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1O C25H30O7 0 Marvin 26.1 7 2026-09-22 +156418 InChI InChI=1S/C25H30O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-16,18,21,26,28-29H,8,10H2,1-5H3/t11-,15+,16+,18+,21+,24+,25-/m1/s1 C25H30O7 0 Marvin 26.1 7 2026-09-22 +156418 InChIKey KCLJXKIILUZVBN-WREWNJFMSA-N Marvin 26.1 7 2026-09-22 +15642 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +15642 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +15642 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-22 +156420 SMILE C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O C27H32O8 0 Marvin 26.1 7 2026-09-22 +156420 InChI InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1 C27H32O8 0 Marvin 26.1 7 2026-09-22 +156420 InChIKey DYQKBALSPZQWQD-FWEFFTEASA-N Marvin 26.1 7 2026-09-22 +156439 SMILE CC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156439 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156439 InChIKey LYNVNYDEQMMNMZ-KPOKFQMXSA-I Marvin 26.1 7 2026-09-22 +156440 SMILE CCC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156440 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-13,15,18-20,24,35-36H,2,5-11H2,1,3-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156440 InChIKey AFGOUAJMIYVFTF-DJVIHCHSSA-I Marvin 26.1 7 2026-09-22 +156457 SMILE CCCC(CCC)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156457 InChI 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C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +156458 InChIKey HEDYLZWFAMEVGS-YKJSIDGYSA-I Marvin 26.1 7 2026-09-22 +156459 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H38O6 0 Marvin 26.1 7 2026-09-22 +156459 InChI InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O6 0 Marvin 26.1 7 2026-09-22 +156459 InChIKey GUSKPTPZRRTGAQ-IGZQQFENSA-N Marvin 26.1 7 2026-09-22 +156460 SMILE C[C@H]1CC[C@@H]2[C@](CO)(C=CC(=O)OC2(C)C)[C@]11C[C@]2(C)[C@@H](C)[C@@H]3[C@@H]4O[C@]2(O[C@]4(C)OC3=O)O1 C25H34O8 0 Marvin 26.1 7 2026-09-22 +156460 InChI InChI=1S/C25H34O8/c1-13-7-8-15-20(3,4)29-16(27)9-10-23(15,12-26)24(13)11-21(5)14(2)17-18-22(6,31-19(17)28)32-25(21,30-18)33-24/h9-10,13-15,17-18,26H,7-8,11-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22?,23+,24-,25+/m0/s1 C25H34O8 0 Marvin 26.1 7 2026-09-22 +156460 InChIKey SWGQNGCZUALAAZ-CZYKIAKUSA-N Marvin 26.1 7 2026-09-22 +156461 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +156462 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +156463 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-22 +156463 InChI InChI=1S/C13H21N5O11P2/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(28-12)4-27-31(25,26)29-30(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H3-,14,15,21,22,23,24,25,26)/p-1/t6-,8-,9-,12-/m1/s1 C13H20N5O11P2 -1 Marvin 26.1 7 2026-09-22 +156463 InChIKey PNODMPNXTCNTCY-WOUKDFQISA-M Marvin 26.1 7 2026-09-22 +156464 SMILE C[C@H]1CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O5 -1 Marvin 26.1 7 2026-09-22 +156464 InChI InChI=1S/C25H34O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-22 +156464 InChIKey YBYNSKQXIRSCQF-CQOOHDILSA-M Marvin 26.1 7 2026-09-22 +156465 SMILE C[C@H]1CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H35O5 -1 Marvin 26.1 7 2026-09-22 +156465 InChI InChI=1S/C25H36O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16-17,26H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,17-,23+,24-,25-/m0/s1 C25H35O5 -1 Marvin 26.1 7 2026-09-22 +156465 InChIKey IPYDBSMFYHWPBT-ACHAHUHRSA-M Marvin 26.1 7 2026-09-22 +156474 SMILE 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CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2[*])n2cnc3c(N)[nH+]cnc23)N2C=C(C)C(=O)NC2=O)n2cnc3c(N)ncnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C51H61N22O36P6R -4 Marvin 26.1 7 2026-09-22 +156483 SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2[*])n2cnc3c(N)[nH+]cnc23)N2C=C(C)C(=O)NC2=O)n2cnc3c(N)ncnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C52H64N22O36P6R -3 Marvin 26.1 7 2026-09-22 +156484 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n5cnc6c5N=C(N)NC6=O)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)[nH+]cnc34)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)[N-]C1=O C50H58N22O36P6R -5 Marvin 26.1 7 2026-09-22 +15649 SMILE Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +15649 InChI InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +15649 InChIKey QMXOFBXZEKTJIK-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +156490 SMILE CCCC(=O)OCC(C)CC C9H18O2 0 Marvin 26.1 7 2026-09-22 +156490 InChI InChI=1S/C9H18O2/c1-4-6-9(10)11-7-8(3)5-2/h8H,4-7H2,1-3H3 C9H18O2 0 Marvin 26.1 7 2026-09-22 +156490 InChIKey MBZKQDXXFMITAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156491 SMILE CCCCCCOC(=O)C(C)CC C11H22O2 0 Marvin 26.1 7 2026-09-22 +156491 InChI InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3 C11H22O2 0 Marvin 26.1 7 2026-09-22 +156491 InChIKey YUECNVSODFDKOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156492 SMILE CCCCCCOC(=O)CCCCC C12H24O2 0 Marvin 26.1 7 2026-09-22 +156492 InChI InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 C12H24O2 0 Marvin 26.1 7 2026-09-22 +156492 InChIKey NCDCLPBOMHPFCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156503 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]4O)n4cnc5c(N)ncnc45)O[C@H]([C@@H]3O)n3cnc4c(N)[nH+]cnc34)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3[*])n3cnc4c(N)ncnc34)[C@H]2O)C(=O)NC1=O C40H46N17O32P6R -6 Marvin 26.1 7 2026-09-22 +156512 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@@H]4[C@@H](COP([O-])(=O)O[C@@H]1[C@@H]2O)O[C@H]([C@@H]4O)n1cnc2c(N)[nH+]cnc12)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C30H35N15O18P3 -1 Marvin 26.1 7 2026-09-22 +156512 InChI InChI=1S/C30H36N15O18P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-17(47)19-11(59-28)2-56-65(51,52)62-20-12(60-29(18(20)48)44-8-41-14-23(32)35-5-38-26(14)44)3-57-66(53,54)63-21-16(46)10(1-55-64(49,50)61-19)58-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-48H,1-3H2,(H,49,50)(H,51,52)(H,53,54)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)/p-1/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H35N15O18P3 -1 Marvin 26.1 7 2026-09-22 +156512 InChIKey KHEWXENMERNBOR-UQTMIEBXSA-M Marvin 26.1 7 2026-09-22 +156515 SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O C16H22N3O5R 0 Marvin 26.1 7 2026-09-22 +156517 SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)NC=Cc1ccc(O)cc1 C15H21N3O3R 1 Marvin 26.1 7 2026-09-22 +156518 SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1NC(=O)C[NH2+][*] C15H21N3O3R 1 Marvin 26.1 7 2026-09-22 +156526 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H36O2 0 Marvin 26.1 7 2026-09-22 +156526 InChI InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-22 +156526 InChIKey YWYQTGBBEZQBGO-HUTKLZKUSA-N Marvin 26.1 7 2026-09-22 +156530 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +156530 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-22 +156530 InChIKey OBODKGDXEIUEIH-DAWLFQHYSA-N Marvin 26.1 7 2026-09-22 +156536 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[*] C6H11O6R 0 Marvin 26.1 7 2026-09-22 +156537 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C37H59N2O29 -3 Marvin 26.1 7 2026-09-22 +156537 InChI InChI=1S/C37H62N2O29/c1-9(45)38-17-11(47)3-37(36(58)59,67-30(17)19(49)12(48)4-40)68-31-26(56)35(64-27-15(7-43)60-32(57)24(54)23(27)53)63-16(8-44)28(31)65-33-18(39-10(2)46)29(21(51)14(6-42)61-33)66-34-25(55)22(52)20(50)13(5-41)62-34/h11-35,40-44,47-57H,3-8H2,1-2H3,(H,38,45)(H,39,46)(H,58,59)/p-3/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,30+,31+,32?,33-,34-,35-,37-/m0/s1 C37H59N2O29 -3 Marvin 26.1 7 2026-09-22 +156537 InChIKey NSWYGIPOSHIRHB-PMUPLFRPSA-K Marvin 26.1 7 2026-09-22 +156538 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C43H69N2O33 -3 Marvin 26.1 7 2026-09-22 +156538 InChI InChI=1S/C43H72N2O33/c1-10-21(55)25(59)29(63)39(68-10)76-36-26(60)23(57)15(6-47)71-41(36)75-33-20(45-12(3)52)38(70-16(7-48)24(33)58)74-32-18(9-50)72-40(73-31-17(8-49)69-37(65)28(62)27(31)61)30(64)35(32)78-43(42(66)67)4-13(53)19(44-11(2)51)34(77-43)22(56)14(54)5-46/h10,13-41,46-50,53-65H,4-9H2,1-3H3,(H,44,51)(H,45,52)(H,66,67)/p-3/t10-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37?,38-,39-,40-,41-,43-/m0/s1 C43H69N2O33 -3 Marvin 26.1 7 2026-09-22 +156538 InChIKey HZUOSHNDAQUEQC-URPMETKKSA-K Marvin 26.1 7 2026-09-22 +156542 SMILE CCCCCC(=O)OCC(C)CC C11H22O2 0 Marvin 26.1 7 2026-09-22 +156542 InChI InChI=1S/C11H22O2/c1-4-6-7-8-11(12)13-9-10(3)5-2/h10H,4-9H2,1-3H3 C11H22O2 0 Marvin 26.1 7 2026-09-22 +156542 InChIKey ZWMQVDONBUJJLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +156548 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +156548 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +156548 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-22 +156553 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H52N2O8PS -3 Marvin 26.1 7 2026-09-22 +156553 InChI InChI=1S/C29H55N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h11-12,27,34H,4-10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b12-11-/t27-/m0/s1 C29H52N2O8PS -3 Marvin 26.1 7 2026-09-22 +156553 InChIKey AINKKKUPSQZPIP-VMAVNYORSA-K Marvin 26.1 7 2026-09-22 +156554 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C31H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +156554 InChI InChI=1S/C31H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(35)43-25-24-32-27(34)22-23-33-30(37)29(36)31(2,3)26-41-42(38,39)40/h8-9,11-12,14-15,17-18,29,36H,4-7,10,13,16,19-26H2,1-3H3,(H,32,34)(H,33,37)(H2,38,39,40)/p-3/b9-8-,12-11-,15-14-,18-17-/t29-/m0/s1 C31H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +156554 InChIKey MOJJLJJUZFXGSD-SDQDSITQSA-K Marvin 26.1 7 2026-09-22 +156567 SMILE O[C@H]([*])C(=O)N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)[*] C18H28NO19PR2 -2 Marvin 26.1 7 2026-09-22 +156578 SMILE C\C1=C/CC(O)\C(C)=C\[C@@H]2[C@H](CC\C(C)=C\CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-22 +156578 InChI InChI=1S/C20H32O/c1-14-7-6-8-15(2)10-12-19(21)16(3)13-18-17(11-9-14)20(18,4)5/h7,10,13,17-19,21H,6,8-9,11-12H2,1-5H3/b14-7+,15-10+,16-13+/t17-,18+,19?/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +156578 InChIKey WMRXBBBPPAWODQ-YOIVSRADSA-N Marvin 26.1 7 2026-09-22 +156580 SMILE 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2026-09-22 +15662 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-22 +15662 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-22 +15662 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +15666 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +15666 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-22 +15666 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +15667 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +15667 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-22 +15667 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-22 +15669 SMILE [O-]C(=O)\C=C\c1ccccc1 C9H7O2 -1 Marvin 26.1 7 2026-09-22 +15669 InChI InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C9H7O2 -1 Marvin 26.1 7 2026-09-22 +15669 InChIKey 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Marvin 26.1 7 2026-09-22 +15683 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +15683 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +15685 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +15685 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +15685 InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +15686 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +15686 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +15686 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +15687 SMILE C[C@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +15687 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C4H8O2 0 Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +15704 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5R 0 Marvin 26.1 7 2026-09-22 +15708 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-22 +15708 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-22 +15708 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-22 +15709 SMILE Oc1c2OC(=O)C=Cc2cc2ccoc12 C11H6O4 0 Marvin 26.1 7 2026-09-22 +15709 InChI InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H C11H6O4 0 Marvin 26.1 7 2026-09-22 +15709 InChIKey JWVYQQGERKEAHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +15710 SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +15710 InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +15710 InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +15711 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O 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26.1 7 2026-09-22 +157655 InChI InChI=1S/C27H42O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h12,15,17-18,21-24,29H,6-11,13-14,16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H42O2 0 Marvin 26.1 7 2026-09-22 +157655 InChIKey PFXYJIRDMVQBGX-REEZCCHISA-N Marvin 26.1 7 2026-09-22 +157656 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157657 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157658 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157659 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157660 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157661 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +157662 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C38H69NO5R 0 Marvin 26.1 7 2026-09-22 +157663 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]CO C20H39NO4R 0 Marvin 26.1 7 2026-09-22 +157664 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O2 0 Marvin 26.1 7 2026-09-22 +157664 InChI InChI=1S/C27H42O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8-9,17-18,21-24,29H,6-7,10-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H42O2 0 Marvin 26.1 7 2026-09-22 +157664 InChIKey AZRATUGPUNWLEH-REEZCCHISA-N Marvin 26.1 7 2026-09-22 +157665 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-22 +157665 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 +157665 InChIKey XIWMRKFKSRYSIJ-GYKMGIIDSA-N Marvin 26.1 7 2026-09-22 +15767 SMILE ClCCl CH2Cl2 0 Marvin 26.1 7 2026-09-22 +15767 InChI InChI=1S/CH2Cl2/c2-1-3/h1H2 CH2Cl2 0 Marvin 26.1 7 2026-09-22 +15767 InChIKey YMWUJEATGCHHMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157670 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +157670 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +157670 InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-22 +157673 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +157673 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +157673 InChIKey PTVYOHQZLXNCIG-IXAGMXAFSA-L Marvin 26.1 7 2026-09-22 +157674 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +157674 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 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[NH3+][C@@H](Cc1ccc(OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])cc1)C([O-])=O C14H17NO8PR2 -1 Marvin 26.1 7 2026-09-22 +157701 SMILE C[NH+]=C([O-])Nc1ccc(C)c(Cl)c1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +157701 InChI InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +157701 InChIKey GUMFWXBSFOHZDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157702 SMILE COc1ccc(NC([O-])=[NH+]C)cc1Cl C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +157702 InChI InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +157702 InChIKey YWHRNWZTCCNWSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157703 SMILE C[NH+]=C([O-])Nc1ccc(Cl)cc1 C8H9ClN2O 0 Marvin 26.1 7 2026-09-22 +157703 InChI InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12) C8H9ClN2O 0 Marvin 26.1 7 2026-09-22 +157703 InChIKey XOXCBXRQHPLFNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157704 SMILE C[NH+]=C([O-])Nc1cccc(c1)C(F)(F)F C9H9F3N2O 0 Marvin 26.1 7 2026-09-22 +157704 InChI InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15) C9H9F3N2O 0 Marvin 26.1 7 2026-09-22 +157704 InChIKey SPOVEJAPXRPMBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157705 SMILE C[NH+]=C([O-])Nc1ccccc1 C8H10N2O 0 Marvin 26.1 7 2026-09-22 +157705 InChI InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11) C8H10N2O 0 Marvin 26.1 7 2026-09-22 +157705 InChIKey SQBHGDSDVWCPHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +157706 SMILE OC[C@@H](O)\C=C\C=O C5H8O3 0 Marvin 26.1 7 2026-09-22 +157706 InChI InChI=1S/C5H8O3/c6-3-1-2-5(8)4-7/h1-3,5,7-8H,4H2/b2-1+/t5-/m0/s1 C5H8O3 0 Marvin 26.1 7 2026-09-22 +157706 InChIKey MERWVFZVBUHPAV-WYPBCBNTSA-N Marvin 26.1 7 2026-09-22 +15771 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C17H26O10 0 Marvin 26.1 7 2026-09-22 +15771 InChI InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O10 0 Marvin 26.1 7 2026-09-22 +15771 InChIKey AMBQHHVBBHTQBF-UOUCRYGSSA-N Marvin 26.1 7 2026-09-22 +157739 SMILE CSc1nc2n(cnc2c(NC\C=C(/C)CO)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C16H22N5O7PR2S 0 Marvin 26.1 7 2026-09-22 +157749 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CC[C@@H]2O C19H27O3 -1 Marvin 26.1 7 2026-09-22 +157749 InChI InChI=1S/C19H27O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-16,21H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,16-,18-,19-/m0/s1 C19H27O3 -1 Marvin 26.1 7 2026-09-22 +157749 InChIKey GPTTUKBLLAYCOS-DOXLZLGISA-N Marvin 26.1 7 2026-09-22 +15775 SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +15775 InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +15801 InChIKey HWXBTNAVRSUOJR-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +15815 SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +15815 InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +15815 InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +15825 SMILE CC(C)=CC=O C5H8O 0 Marvin 26.1 7 2026-09-22 +15825 InChI InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 C5H8O 0 Marvin 26.1 7 2026-09-22 +15825 InChIKey SEPQTYODOKLVSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +15826 SMILE CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +15826 InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +15826 InChIKey LOVNYFVWYTXDRE-RMWFXKKMSA-N Marvin 26.1 7 2026-09-22 +15832 SMILE [O-]C(=[NH2+])NC([O-])=O C2H3N2O3 -1 Marvin 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2026-09-22 +15850 SMILE OC[C@H](O)CO[*] C3H7O3R 0 Marvin 26.1 7 2026-09-22 +15852 SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +15852 InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 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Marvin 26.1 7 2026-09-22 +166821 InChI InChI=1S/C9H14N3O13P3/c10-7-1-2-12(9(14)11-7)8-6(13)3-5(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-3,6,8,13H,4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t6-,8-/m1/s1 C9H9N3O13P3 -5 Marvin 26.1 7 2026-09-22 +166821 InChIKey DGUQXKKDZHTKIE-HTRCEHHLSA-I Marvin 26.1 7 2026-09-22 +166827 SMILE NC(=O)CNc1ncnc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H14N6O6PR2 -1 Marvin 26.1 7 2026-09-22 +16683 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-22 +16683 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-22 +16683 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +166835 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C\C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +166835 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +166835 InChIKey YUGCAAVRZWBXEQ-FMCTZRJNSA-N Marvin 26.1 7 2026-09-22 +166836 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +166836 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25-,26-,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +166836 InChIKey UCTLRSWJYQTBFZ-XMVWLVNMSA-N Marvin 26.1 7 2026-09-22 +166866 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C11H21N3O3R4S 2 Marvin 26.1 7 2026-09-22 +166867 SMILE C\S(CC[C@H]([NH2+][*])C([*])=O)=N/CCCC[C@H]([NH2+][*])C([*])=O C11H21N3O2R4S 2 Marvin 26.1 7 2026-09-22 +166868 SMILE C[C@@H](CC[C@@H]([NH2+][*])C([*])=O)NC(N)=[NH2+] C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +166874 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +166874 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +166874 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +166875 SMILE CC([O-])=NCC(O)c1ccc(O)c(O)c1 C10H12NO4 -1 Marvin 26.1 7 2026-09-22 +166875 InChI InChI=1S/C10H13NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,13-15H,5H2,1H3,(H,11,12)/p-1 C10H12NO4 -1 Marvin 26.1 7 2026-09-22 +166875 InChIKey WEFKVTFPZQEBGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +16688 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-22 +16688 InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-22 +16688 InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-22 +16689 SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +16689 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +16689 InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +166900 SMILE CCCC([O-])=NCCc1ccc(O)cc1 C12H16NO2 -1 Marvin 26.1 7 2026-09-22 +166900 InChI InChI=1S/C12H17NO2/c1-2-3-12(15)13-9-8-10-4-6-11(14)7-5-10/h4-7,14H,2-3,8-9H2,1H3,(H,13,15)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-22 +166900 InChIKey UCELBUIXQQYTKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +166901 SMILE CCCCCC(O)=NCCc1ccc(O)cc1 C14H21NO2 0 Marvin 26.1 7 2026-09-22 +166901 InChI InChI=1S/C14H21NO2/c1-2-3-4-5-14(17)15-11-10-12-6-8-13(16)9-7-12/h6-9,16H,2-5,10-11H2,1H3,(H,15,17) C14H21NO2 0 Marvin 26.1 7 2026-09-22 +166901 InChIKey OOAYUBIIDJANMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +166902 SMILE [NH3+]CC(O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +166902 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +166902 InChIKey SFLSHLFXELFNJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +166912 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-22 +166912 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(36-38(33,34)35)14-17(25)15-22(24)28/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-22 +166912 InChIKey GLVWZDCWCRWVFM-BJLOMENOSA-K Marvin 26.1 7 2026-09-22 +166918 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C37H68NO25P2R -2 Marvin 26.1 7 2026-09-22 +16692 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2R2 3 Marvin 26.1 7 2026-09-22 +166921 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16PR2 -1 Marvin 26.1 7 2026-09-22 +166922 SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2R2 -2 Marvin 26.1 7 2026-09-22 +16694 SMILE OC[C@@H]1CC=C(O)C(=O)[C@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-22 +16694 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m0/s1 C7H10O4 0 Marvin 26.1 7 2026-09-22 +16694 InChIKey JJEJEUFVVGEVHG-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +166969 SMILE C[C@@H]1O[C@@H](OCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)C[C@H]1O C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-22 +166969 InChI InChI=1S/C32H52N7O21P3S/c1-17-18(40)12-19(41)31(57-17)54-10-5-4-6-22(43)64-11-9-34-21(42)7-8-35-29(46)26(45)32(2,3)14-56-63(52,53)60-62(50,51)55-13-20-25(59-61(47,48)49)24(44)30(58-20)39-16-38-23-27(33)36-15-37-28(23)39/h4,6,15-20,24-26,30-31,40-41,44-45H,5,7-14H2,1-3H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b6-4+/t17-,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1 C32H47N7O21P3S -5 Marvin 26.1 7 2026-09-22 +166969 InChIKey POHOGCSKCVODEW-BHXKPVSNSA-I Marvin 26.1 7 2026-09-22 +166973 SMILE C[C@H](CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166973 InChI InChI=1S/C45H67N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h9-10,12-13,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-8,11,14-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H62N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166973 InChIKey NQNMAMRMBCYUJB-XOGJWDHUSA-I Marvin 26.1 7 2026-09-22 +166974 SMILE C[C@H](CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166974 InChI InChI=1S/C45H65N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h8-10,12-14,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-7,11,15-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-5/b14-8+/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1 C45H60N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166974 InChIKey ULAHBGLKYQKMTI-VSHRVGAASA-I Marvin 26.1 7 2026-09-22 +166976 SMILE C[C@H](CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166976 InChI InChI=1S/C43H63N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-7,10-11,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,8-9,12-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H58N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166976 InChIKey JCDSEEFGQRURNN-LRZHQNEJSA-I Marvin 26.1 7 2026-09-22 +166977 SMILE C[C@H](CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166977 InChI InChI=1S/C43H61N8O22P3S/c1-23(68-42-28(52)17-29(24(2)69-42)71-41(58)26-18-47-27-11-7-6-10-25(26)27)9-5-8-12-32(54)77-16-15-45-31(53)13-14-46-39(57)36(56)43(3,4)20-67-76(64,65)73-75(62,63)66-19-30-35(72-74(59,60)61)34(55)40(70-30)51-22-50-33-37(44)48-21-49-38(33)51/h6-8,10-12,18,21-24,28-30,34-36,40,42,47,52,55-56H,5,9,13-17,19-20H2,1-4H3,(H,45,53)(H,46,57)(H,62,63)(H,64,65)(H2,44,48,49)(H2,59,60,61)/p-5/b12-8+/t23-,24+,28-,29-,30-,34-,35-,36+,40-,42-/m1/s1 C43H56N8O22P3S -5 Marvin 26.1 7 2026-09-22 +166977 InChIKey VTPJEYVOLSJKNB-GDHXFCNSSA-I Marvin 26.1 7 2026-09-22 +166978 SMILE C[C@@H](O)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +166978 InChI InChI=1S/C30H52N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +166978 InChIKey HBIUUUAGZIBYQB-JOQFVOQGSA-I Marvin 26.1 7 2026-09-22 +166979 SMILE C[C@@H](O)CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +166979 InChI InChI=1S/C30H50N7O18P3S/c1-18(38)8-6-4-5-7-9-21(40)59-13-12-32-20(39)10-11-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h7,9,16-19,23-25,29,38,41-42H,4-6,8,10-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b9-7+/t18-,19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +166979 InChIKey GWQFBUOTIWHOCA-MXZPXWEMSA-I Marvin 26.1 7 2026-09-22 +16698 SMILE NC#N CH2N2 0 Marvin 26.1 7 2026-09-22 +16698 InChI InChI=1S/CH2N2/c2-1-3/h2H2 CH2N2 0 Marvin 26.1 7 2026-09-22 +16698 InChIKey XZMCDFZZKTWFGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +166980 SMILE CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +166980 InChI InChI=1S/C28H46N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h7-8,15-17,21-23,27,38-39H,4-6,9-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b8-7+/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +166980 InChIKey PWHBHJPLLWGXPL-YSSUZGETSA-I Marvin 26.1 7 2026-09-22 +166981 SMILE C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C22H28NO7 -1 Marvin 26.1 7 2026-09-22 +166981 InChI InChI=1S/C22H29NO7/c1-13(7-3-6-10-20(25)26)28-22-18(24)11-19(14(2)29-22)30-21(27)16-12-23-17-9-5-4-8-15(16)17/h4-5,8-9,12-14,18-19,22-24H,3,6-7,10-11H2,1-2H3,(H,25,26)/p-1/t13-,14+,18-,19-,22-/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-22 +166981 InChIKey YRHZEQFAUQVVIS-FAVIALCLSA-M Marvin 26.1 7 2026-09-22 +166982 SMILE 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InChI=1S/C34H45N6O13P/c1-18(49-34-23(41)13-24(19(2)50-34)52-33(45)21-14-36-22-11-8-7-10-20(21)22)9-5-3-4-6-12-26(42)53-54(46,47)48-15-25-28(43)29(44)32(51-25)40-17-39-27-30(35)37-16-38-31(27)40/h7-8,10-11,14,16-19,23-25,28-29,32,34,36,41,43-44H,3-6,9,12-13,15H2,1-2H3,(H,46,47)(H2,35,37,38)/t18-,19+,23-,24-,25-,28-,29-,32-,34-/m1/s1 C34H45N6O13P 0 Marvin 26.1 7 2026-09-22 +166983 InChIKey PLRIDSQINZKIPR-NVBWPLLWSA-N Marvin 26.1 7 2026-09-22 +166984 SMILE C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)c1c[nH]c2ccccc12 C24H32NO7 -1 Marvin 26.1 7 2026-09-22 +166984 InChI InChI=1S/C24H33NO7/c1-15(9-5-3-4-6-12-22(27)28)30-24-20(26)13-21(16(2)31-24)32-23(29)18-14-25-19-11-8-7-10-17(18)19/h7-8,10-11,14-16,20-21,24-26H,3-6,9,12-13H2,1-2H3,(H,27,28)/p-1/t15-,16+,20-,21-,24-/m1/s1 C24H32NO7 -1 Marvin 26.1 7 2026-09-22 +166984 InChIKey VGNCAEIQHDZOLI-JTCUFRKPSA-M Marvin 26.1 7 2026-09-22 +166985 SMILE CCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H30N5O8P 0 Marvin 26.1 7 2026-09-22 +166985 InChI InChI=1S/C19H30N5O8P/c1-2-3-4-5-6-7-8-13(25)32-33(28,29)30-9-12-15(26)16(27)19(31-12)24-11-23-14-17(20)21-10-22-18(14)24/h10-12,15-16,19,26-27H,2-9H2,1H3,(H,28,29)(H2,20,21,22)/t12-,15-,16-,19-/m1/s1 C19H30N5O8P 0 Marvin 26.1 7 2026-09-22 +166985 InChIKey ACFJGALADOEHQX-BGIGGGFGSA-N Marvin 26.1 7 2026-09-22 +16699 SMILE OC[C@@H](O)CC(=O)C([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-22 +16699 InChI InChI=1S/C5H8O5/c6-2-3(7)1-4(8)5(9)10/h3,6-7H,1-2H2,(H,9,10)/p-1/t3-/m0/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-22 +16699 InChIKey UQIGQRSJIKIPKZ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +166995 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +166995 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +166995 InChIKey ZNEIIZNXGCIAAL-WILLDVSMSA-N Marvin 26.1 7 2026-09-22 +166996 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-22 +166996 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-22 +166996 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-22 +166997 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-22 +166997 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-22 +166997 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-22 +166998 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C33H56NO7 1 Marvin 26.1 7 2026-09-22 +166998 InChI InChI=1S/C33H55NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h17-30,34-38H,5-16H2,1-4H3/p+1/t17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33-/m0/s1 C33H56NO7 1 Marvin 26.1 7 2026-09-22 +166998 InChIKey JDRMNHOIHYWSFN-UGSFAPCESA-O Marvin 26.1 7 2026-09-22 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InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-22 +16704 InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +167046 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)C(O)[*])[C@H](O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C18H31NO18PR2 -1 Marvin 26.1 7 2026-09-22 +167047 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)C[*])[C@@H](O)[C@@H](O)[C@@H]1O C17H29NO16PR2 -1 Marvin 26.1 7 2026-09-22 +167049 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2R2 -2 Marvin 26.1 7 2026-09-22 +167051 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +167051 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +167051 InChIKey UJXBXUSHOWRLIG-FZUJBOGNSA-L Marvin 26.1 7 2026-09-22 +167052 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +167052 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +167052 InChIKey DKHMHRQWWQWLAI-JDXLUNHGSA-K Marvin 26.1 7 2026-09-22 +167058 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167058 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167058 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-22 +167059 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167059 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h4,7,16-21,26-28,32,42,46-47H,5-6,8-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/b7-4+/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167059 InChIKey MHYJAWUBQZNCMM-OQKZBKOQSA-I Marvin 26.1 7 2026-09-22 +16706 SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-22 +16706 InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-22 +16706 InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16708 SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-22 +16708 InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-22 +16708 InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16709 SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-22 +16709 InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-22 +16709 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167096 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167096 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167096 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-22 +167100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167100 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +167100 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-22 +167101 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +167101 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +167101 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-22 +167102 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167102 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167102 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-22 +167103 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +167103 InChI InChI=1S/C30H48N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h14-16,18,23-25,29,43-44H,4-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/t16?,18-,23-,24-,25+,29-/m1/s1 C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +167103 InChIKey OAGAGDFENNYUCN-VGNFRWPCSA-H Marvin 26.1 7 2026-09-22 +16711 SMILE OCC#CC=O C4H4O2 0 Marvin 26.1 7 2026-09-22 +16711 InChI InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 C4H4O2 0 Marvin 26.1 7 2026-09-22 +16711 InChIKey QAPQYLWHUDXNHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167124 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CCC(=C)[C@H](CO)[C@@]3(C)CCC21 C25H42O 0 Marvin 26.1 7 2026-09-22 +167124 InChI InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20+,21?,23+,24-,25-/m0/s1 C25H42O 0 Marvin 26.1 7 2026-09-22 +167124 InChIKey WVKSTABIRLGGSH-PVTHSSJPSA-N Marvin 26.1 7 2026-09-22 +167125 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CCC(=C)[C@@H](CO)[C@@]3(C)CCC21 C25H42O 0 Marvin 26.1 7 2026-09-22 +167125 InChI InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20-,21?,23-,24+,25+/m1/s1 C25H42O 0 Marvin 26.1 7 2026-09-22 +167125 InChIKey WVKSTABIRLGGSH-WDIKVJQRSA-N Marvin 26.1 7 2026-09-22 +167126 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CC[C@@](C)(O)[C@H](CO)[C@@]3(C)CCC21 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167126 InChI InChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20+,22-,23+,24-,25+/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167126 InChIKey VZNYYJUVKNBHLF-NTHWTESCSA-N Marvin 26.1 7 2026-09-22 +167127 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C34H55O15R 0 Marvin 26.1 7 2026-09-22 +167128 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C28H45O10R 0 Marvin 26.1 7 2026-09-22 +167129 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC([*])=O C34H55O15R 0 Marvin 26.1 7 2026-09-22 +16713 SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +16713 InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +16713 InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167130 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@H]3CC[C@@](C)(O)[C@H](CO)[C@@]3(C)CCC21 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167130 InChI InChI=1S/C25H44O2/c1-21(2)11-7-12-22(3)17(21)8-13-23(4)18(22)9-14-24(5)19(23)10-15-25(6,27)20(24)16-26/h17-20,26-27H,7-16H2,1-6H3/t17?,18?,19-,20-,22+,23-,24+,25-/m1/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167130 InChIKey VZNYYJUVKNBHLF-TYYWNJPKSA-N Marvin 26.1 7 2026-09-22 +167131 SMILE C\C(CC[C@@H]1[C@@](C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-22 +167131 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12+/t19?,20?,21-,23-,24+,25-/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167131 InChIKey PDRNQNQJDMLWPU-YBWUIBAASA-N Marvin 26.1 7 2026-09-22 +167132 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H55O10 -1 Marvin 26.1 7 2026-09-22 +167132 InChI InChI=1S/C36H56O10/c1-31(2)13-15-36(30(44)46-28-27(41)26(40)25(39)21(18-37)45-28)16-14-33(4)19(20(36)17-31)7-8-22-32(3)11-10-24(38)35(6,29(42)43)23(32)9-12-34(22,33)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25+,26-,27+,28+,32+,33+,34+,35-,36-/m0/s1 C36H55O10 -1 Marvin 26.1 7 2026-09-22 +167132 InChIKey OKQLTVHTONLCTA-DHXNQODGSA-M Marvin 26.1 7 2026-09-22 +167133 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H56O9 0 Marvin 26.1 7 2026-09-22 +167133 InChI InChI=1S/C36H56O9/c1-31(2)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,19,21-29,37,39-42H,8-18H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,32-,33-,34+,35+,36-/m0/s1 C36H56O9 0 Marvin 26.1 7 2026-09-22 +167133 InChIKey JGTHNRAJDIUMIQ-UIJKDBGXSA-N Marvin 26.1 7 2026-09-22 +167134 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O6 -2 Marvin 26.1 7 2026-09-22 +167134 InChI InChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1 C30H44O6 -2 Marvin 26.1 7 2026-09-22 +167134 InChIKey NZUXOCGZXRCSGC-DRLBPWGQSA-L Marvin 26.1 7 2026-09-22 +167135 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H55O11 -1 Marvin 26.1 7 2026-09-22 +167135 InChI InChI=1S/C36H56O11/c1-31(2)13-14-36(30(45)47-28-27(42)26(41)25(40)20(17-37)46-28)19(15-31)18-7-8-21-32(3)11-10-23(38)35(6,29(43)44)22(32)9-12-33(21,4)34(18,5)16-24(36)39/h7,19-28,37-42H,8-17H2,1-6H3,(H,43,44)/p-1/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,32+,33+,34+,35-,36+/m0/s1 C36H55O11 -1 Marvin 26.1 7 2026-09-22 +167135 InChIKey HLXPBKFHRUAJIQ-WMNZDZEASA-M Marvin 26.1 7 2026-09-22 +167136 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H45O5 -1 Marvin 26.1 7 2026-09-22 +167136 InChI InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1 C30H45O5 -1 Marvin 26.1 7 2026-09-22 +167136 InChIKey MQUFAARYGOUYEV-UAWZMHPWSA-M Marvin 26.1 7 2026-09-22 +167137 SMILE CC1(C)CC[C@@]2([C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H56O10 0 Marvin 26.1 7 2026-09-22 +167137 InChI InChI=1S/C36H56O10/c1-31(2)13-14-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)20(15-31)19-7-8-23-32(3)11-10-24(39)33(4,18-38)22(32)9-12-34(23,5)35(19,6)16-25(36)40/h7,18,20-29,37,39-43H,8-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28+,29-,32-,33-,34+,35+,36+/m0/s1 C36H56O10 0 Marvin 26.1 7 2026-09-22 +167137 InChIKey ZVZVUYATPFOSIP-GTECIAEHSA-N Marvin 26.1 7 2026-09-22 +167138 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-22 +167138 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-22 +167138 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-22 +167139 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-22 +167139 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-22 +167139 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-22 +167140 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +167140 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +167140 InChIKey WZXSCLOEBAZOTJ-AIXVZFPVSA-K Marvin 26.1 7 2026-09-22 +167141 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@@H](O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +167141 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +167141 InChIKey ORYXFVQODWYDMG-MZAXECTBSA-K Marvin 26.1 7 2026-09-22 +167142 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@@H](O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +167142 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +167142 InChIKey ORYXFVQODWYDMG-XITXOAJLSA-K Marvin 26.1 7 2026-09-22 +167146 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H47NO8PR 0 Marvin 26.1 7 2026-09-22 +167147 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H47NO8PR 0 Marvin 26.1 7 2026-09-22 +167148 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8PR 0 Marvin 26.1 7 2026-09-22 +167149 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)COC([*])=O C34H57O15R 0 Marvin 26.1 7 2026-09-22 +16715 SMILE OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +16715 InChI InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +16715 InChIKey OCLOLUFOLJIQDC-HSUXUTPPSA-N Marvin 26.1 7 2026-09-22 +167150 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C34H57O15R 0 Marvin 26.1 7 2026-09-22 +167151 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C28H47O10R 0 Marvin 26.1 7 2026-09-22 +16716 SMILE c1ccccc1 C6H6 0 Marvin 26.1 7 2026-09-22 +16716 InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H C6H6 0 Marvin 26.1 7 2026-09-22 +16716 InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N Marvin 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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +167167 InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h18-19,21-24,29H,6-17H2,1-5H3/t18-,19?,21+,22-,23+,24+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +167167 InChIKey AFBVMKBXEPWMLL-HGUAUECJSA-N Marvin 26.1 7 2026-09-22 +167170 SMILE [O-]S(=O)(=O)Oc1ccc2ccccc2c1 C10H7O4S -1 Marvin 26.1 7 2026-09-22 +167170 InChI InChI=1S/C10H8O4S/c11-15(12,13)14-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)/p-1 C10H7O4S -1 Marvin 26.1 7 2026-09-22 +167170 InChIKey HXEZIDSFDHEIIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167171 SMILE CC(C)(c1ccc(O)cc1)c1ccc(OS([O-])(=O)=O)cc1 C15H15O5S -1 Marvin 26.1 7 2026-09-22 +167171 InChI InChI=1S/C15H16O5S/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)20-21(17,18)19/h3-10,16H,1-2H3,(H,17,18,19)/p-1 C15H15O5S -1 Marvin 26.1 7 2026-09-22 +167171 InChIKey DOJJVTGTRZSDLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167172 SMILE CC(C)c1ccc(O)cc1 C9H12O 0 Marvin 26.1 7 2026-09-22 +167172 InChI InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-22 +167172 InChIKey YQUQWHNMBPIWGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167173 SMILE CC(C)c1ccc(OS([O-])(=O)=O)cc1 C9H11O4S -1 Marvin 26.1 7 2026-09-22 +167173 InChI InChI=1S/C9H12O4S/c1-7(2)8-3-5-9(6-4-8)13-14(10,11)12/h3-7H,1-2H3,(H,10,11,12)/p-1 C9H11O4S -1 Marvin 26.1 7 2026-09-22 +167173 InChIKey ATVYHUAANHMUAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167174 SMILE Oc1ccc2[nH]cc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)c2c1 C15H18N3O3R2 1 Marvin 26.1 7 2026-09-22 +167175 SMILE Oc1ccc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)cc1O C13H17N2O4R2 1 Marvin 26.1 7 2026-09-22 +167177 SMILE C\C(CC\C=C(/C)CC\C=C(/C)CC[C@H]1C(C)(C)CCC[C@]1(C)O)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-22 +167177 InChI InChI=1S/C25H44O2/c1-20(11-8-13-22(3)16-19-26)10-7-12-21(2)14-15-23-24(4,5)17-9-18-25(23,6)27/h11-12,16,23,26-27H,7-10,13-15,17-19H2,1-6H3/b20-11+,21-12+,22-16+/t23-,25-/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +167177 InChIKey QUPQWMJLAYCBOI-VHJBELJQSA-N Marvin 26.1 7 2026-09-22 +167178 SMILE O[C@@H](CNC(=O)CC[C@H]([NH2+][*])C([*])=O)c1ccc(O)c(O)c1 C13H17N2O5R2 1 Marvin 26.1 7 2026-09-22 +167179 SMILE [*][NH2+][C@@H](CCC(=O)NCCc1c[nH]c[nH+]1)C([*])=O C10H16N4O2R2 2 Marvin 26.1 7 2026-09-22 +167181 SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])([*])=O)O1 C15H22O16P3R4 -3 Marvin 26.1 7 2026-09-22 +16719 SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-22 +16719 InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-22 +16719 InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +167191 SMILE [NH3+]CCC1=CC(=O)C(=O)C=C1 C8H10NO2 1 Marvin 26.1 7 2026-09-22 +167191 InChI InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2/p+1 C8H10NO2 1 Marvin 26.1 7 2026-09-22 +167191 InChIKey PQPXZWUZIOASKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +167197 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])N2C=CC(=N)N=C2[O-])N2C=CC(=N)N=C2[O-])[C@@H](O)[C@H]1O C38H44N16O25P3 -5 Marvin 26.1 7 2026-09-22 +167197 InChI InChI=1S/C38H48N16O25P3/c39-16-1-3-51(37(62)47-16)33-23(59)26(78-80(64,65)70-6-13-20(56)21(57)32(74-13)53-10-45-18-28(41)43-9-44-29(18)53)15(76-33)8-72-82(68,69)79-27-14(75-34(24(27)60)52-4-2-17(40)48-38(52)63)7-71-81(66,67)77-25-12(5-55)73-35(22(25)58)54-11-46-19-30(54)49-36(42)50-31(19)61/h1-4,9-15,20-27,32-35,55-60H,5-8H2,(H11-,39,40,41,42,43,44,47,48,49,50,61,62,63,64,65,66,67,68,69)/q-1/p-4/t12-,13-,14-,15-,20-,21-,22-,23-,24-,25-,26-,27-,32-,33-,34-,35-/m1/s1 C38H44N16O25P3 -5 Marvin 26.1 7 2026-09-22 +167197 InChIKey VXKQSRPQKITLKD-OOMRTMTCSA-J Marvin 26.1 7 2026-09-22 +167198 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([*])=O)O[C@@H]([*])[C@@H]3O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)N3C=CC(N)=NC3=O)N3C=CC(N)=NC3=O)[C@H]2O)C(=O)N1 C43H53N16O33P5R2 -4 Marvin 26.1 7 2026-09-22 +16723 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-22 +16723 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-22 +16723 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +16724 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +16724 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +16724 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +16727 SMILE [O-]C(=O)\C=C/C(=O)CC(=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +16727 InChI InChI=1S/C7H6O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/p-2/b2-1- C7H4O6 -2 Marvin 26.1 7 2026-09-22 +16727 InChIKey AZCFLHZUFANAOR-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +16730 SMILE CC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +16730 InChI InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/p-1/t10-,11-/m1/s1 C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +16730 InChIKey VVOIFRARHIZCJD-GHMZBOCLSA-M Marvin 26.1 7 2026-09-22 +167304 SMILE C[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H](O)C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H46N5O12PR2S 2 Marvin 26.1 7 2026-09-22 +167307 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C[C@H](O)[C@@H]1Cc2ccc(O)c(O)c2C[NH2+]1 C27H44N5O12PR2S 2 Marvin 26.1 7 2026-09-22 +16731 SMILE O=C\C=C\c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-22 +16731 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ C9H8O 0 Marvin 26.1 7 2026-09-22 +16731 InChIKey KJPRLNWUNMBNBZ-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +167322 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C14H27N5O6R2 2 Marvin 26.1 7 2026-09-22 +167323 SMILE CC1(C)C[C@H]2[C@@H]1CC[C@](C)(O)[C@H]1CC[C@]21C C15H26O 0 Marvin 26.1 7 2026-09-22 +167323 InChI InChI=1S/C15H26O/c1-13(2)9-11-10(13)5-8-15(4,16)12-6-7-14(11,12)3/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +167323 InChIKey CPLGPDHGFNXBOA-JVSQWTDWSA-N Marvin 26.1 7 2026-09-22 +167324 SMILE C[C@@H]1CC[C@@H](C(C)(C)O)[C@]11CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-22 +167324 InChI InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h7,12-13,16H,5-6,8-10H2,1-4H3/t12-,13+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +167324 InChIKey XDVDHFJMCJWDPI-VNHYZAJKSA-N Marvin 26.1 7 2026-09-22 +16737 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-22 +16737 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-22 +16737 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167379 SMILE C[C@H]1CC[C@H]2[C@H]1CC(C)(C)C\C2=C(\C)CO C15H26O 0 Marvin 26.1 7 2026-09-22 +167379 InChI InChI=1S/C15H26O/c1-10-5-6-12-13(10)7-15(3,4)8-14(12)11(2)9-16/h10,12-13,16H,5-9H2,1-4H3/b14-11+/t10-,12-,13-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +167379 InChIKey DJBXKQSFHIRXRM-JRYBIPSHSA-N Marvin 26.1 7 2026-09-22 +16738 SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +16738 InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +16738 InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167380 SMILE CC1=CC[C@@H]2[C@@H]1CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-22 +167380 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h5,11-13H,6-9H2,1-4H3/t11-,12+,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +167380 InChIKey LOWGZUQIXFZBPD-KYEXWDHISA-N Marvin 26.1 7 2026-09-22 +167381 SMILE C[C@@H]1CC[C@@H]2C1=CC(C)(C)C[C@H]1C[C@@]21C C15H24 0 Marvin 26.1 7 2026-09-22 +167381 InChI InChI=1S/C15H24/c1-10-5-6-13-12(10)9-14(2,3)7-11-8-15(11,13)4/h9-11,13H,5-8H2,1-4H3/t10-,11+,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +167381 InChIKey FCQGZOYPTSMOOM-NDPMZMCLSA-N Marvin 26.1 7 2026-09-22 +167385 SMILE Cc1c(O)cc(O)c(C([O-])=O)c1CO C9H9O5 -1 Marvin 26.1 7 2026-09-22 +167385 InChI InChI=1S/C9H10O5/c1-4-5(3-10)8(9(13)14)7(12)2-6(4)11/h2,10-12H,3H2,1H3,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +167385 InChIKey FNQLRCIVBGMHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)c2C(=O)OCc2c(C)c1O C24H32O4 0 Marvin 26.1 7 2026-09-22 +167386 InChI InChI=1S/C24H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(25)18(5)20-14-28-24(27)21(20)23(19)26/h8,10,12,25-26H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+ C24H32O4 0 Marvin 26.1 7 2026-09-22 +167386 InChIKey HKULYCOWDDIJCV-JTCWOHKRSA-N Marvin 26.1 7 2026-09-22 +167389 SMILE C\C(CC\C=C(/C)CCC([O-])=O)=C/Cc1c(O)c2C(=O)OCc2c(C)c1O C21H25O6 -1 Marvin 26.1 7 2026-09-22 +167389 InChI InChI=1S/C21H26O6/c1-12(5-4-6-13(2)8-10-17(22)23)7-9-15-19(24)14(3)16-11-27-21(26)18(16)20(15)25/h6-7,24-25H,4-5,8-11H2,1-3H3,(H,22,23)/p-1/b12-7+,13-6+ C21H25O6 -1 Marvin 26.1 7 2026-09-22 +167389 InChIKey LFMVGCLSSWANEO-GTAKWKLUSA-M Marvin 26.1 7 2026-09-22 +16739 SMILE [O-]C(=O)c1ccco1 C5H3O3 -1 Marvin 26.1 7 2026-09-22 +16739 InChI InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-22 +16739 InChIKey SMNDYUVBFMFKNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167390 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC([O-])=O C22H27O6 -1 Marvin 26.1 7 2026-09-22 +167390 InChI InChI=1S/C22H28O6/c1-13(6-5-7-14(2)9-11-18(23)24)8-10-16-20(25)19-17(12-28-22(19)26)15(3)21(16)27-4/h7-8,25H,5-6,9-12H2,1-4H3,(H,23,24)/p-1/b13-8+,14-7+ C22H27O6 -1 Marvin 26.1 7 2026-09-22 +167390 InChIKey NEGCNVRPGPHOAR-CCLLZULESA-M Marvin 26.1 7 2026-09-22 +16744 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-22 +16744 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +16744 InChIKey LCXMRSLFWMMCAS-WRJHFWDFSA-N Marvin 26.1 7 2026-09-22 +167445 SMILE C[C@@H]1O[C@@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5R2 2 Marvin 26.1 7 2026-09-22 +167446 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167446 InChI InChI=1S/C43H62N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-10,21-22,28,34,36-37,41,53-55H,7-8,11-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H56N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167446 InChIKey ZISNXSVFWCUBME-JYPJTZHNSA-H Marvin 26.1 7 2026-09-22 +167447 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167447 InChI InChI=1S/C38H54N7O21P3S/c1-19(6-8-21-28(48)26-22(14-61-37(26)52)20(2)30(21)60-5)7-9-25(47)70-13-12-40-24(46)10-11-41-35(51)32(50)38(3,4)16-63-69(58,59)66-68(56,57)62-15-23-31(65-67(53,54)55)29(49)36(64-23)45-18-44-27-33(39)42-17-43-34(27)45/h6,17-18,23,29,31-32,36,48-50H,7-16H2,1-5H3,(H,40,46)(H,41,51)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-6/b19-6+/t23-,29-,31-,32+,36-/m1/s1 C38H48N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167447 InChIKey RZGVYPYOUBIPOV-NMQLJLOUSA-H Marvin 26.1 7 2026-09-22 +167448 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C25H48O12P -1 Marvin 26.1 7 2026-09-22 +167448 InChI InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)36-18(16-26)17-35-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1 C25H48O12P -1 Marvin 26.1 7 2026-09-22 +167448 InChIKey NUDRHGDMWNFXMD-OAOCPRPWSA-M Marvin 26.1 7 2026-09-22 +167452 SMILE C[C@@H](O)C\C=C\CCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C21H36NO4 -1 Marvin 26.1 7 2026-09-22 +167452 InChI InChI=1S/C21H37NO4/c1-19(23)15-11-9-7-5-3-2-4-6-8-10-12-16-20(24)22-18-14-13-17-21(25)26/h9,11-12,16,19,23H,2-8,10,13-15,17-18H2,1H3,(H,22,24)(H,25,26)/p-1/b11-9+,16-12+/t19-/m1/s1 C21H36NO4 -1 Marvin 26.1 7 2026-09-22 +167452 InChIKey OFAIMODNBSGXLZ-YJLSBPSSSA-M Marvin 26.1 7 2026-09-22 +167453 SMILE C[C@@H](O)C\C=C\CCCCCCCCCC\C=C\C(\O)=N\CCCCC([O-])=O C23H40NO4 -1 Marvin 26.1 7 2026-09-22 +167453 InChI InChI=1S/C23H41NO4/c1-21(25)17-13-11-9-7-5-3-2-4-6-8-10-12-14-18-22(26)24-20-16-15-19-23(27)28/h11,13-14,18,21,25H,2-10,12,15-17,19-20H2,1H3,(H,24,26)(H,27,28)/p-1/b13-11+,18-14+/t21-/m1/s1 C23H40NO4 -1 Marvin 26.1 7 2026-09-22 +167453 InChIKey SHJUILIXISHHRJ-CSTGAESGSA-M Marvin 26.1 7 2026-09-22 +167454 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-22 +167454 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-22 +167454 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-22 +167456 SMILE C[C@H](O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H13NO4 -2 Marvin 26.1 7 2026-09-22 +167456 InChI InChI=1S/C12H15NO4/c1-8(14)11(15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/t8-,10-/m0/s1 C12H13NO4 -2 Marvin 26.1 7 2026-09-22 +167456 InChIKey IIRJJZHHNGABMQ-WPRPVWTQSA-L Marvin 26.1 7 2026-09-22 +16746 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-22 +16746 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-22 +16746 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167462 SMILE CC[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +167463 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +167463 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +167463 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167464 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-22 +167464 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-22 +167464 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-22 +167465 SMILE COc1cc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)ccc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-22 +167465 InChI InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-22 +167465 InChIKey JXFZHMCSCYADIX-XVNBXDOJSA-M Marvin 26.1 7 2026-09-22 +167466 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H16N4O9 -2 Marvin 26.1 7 2026-09-22 +167466 InChI InChI=1S/C13H18N4O9/c14-10-7(11(23)16-4(13(24)25)1-6(19)20)15-3-17(10)12-9(22)8(21)5(2-18)26-12/h3-5,8-9,12,18,21-22H,1-2,14H2,(H,16,23)(H,19,20)(H,24,25)/p-2/t4-,5+,8+,9+,12+/m0/s1 C13H16N4O9 -2 Marvin 26.1 7 2026-09-22 +167466 InChIKey XNKLTOHYNRQCLJ-ZZZDFHIKSA-L Marvin 26.1 7 2026-09-22 +167467 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-22 +167467 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-22 +167467 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-22 +167468 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +167468 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(46-69)81-67)82-66-63(73)62(72)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62+,63+,64-,65+,66-,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +167468 InChIKey WQMUJTCEWOGKHQ-ZXWKMAPNSA-L Marvin 26.1 7 2026-09-22 +167469 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +167469 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +167469 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-22 +167470 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +167470 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +167470 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-22 +167471 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +167471 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-72-68(83)69(64(79)61(47-76)90-72)92-73-70(66(81)63(78)60(46-75)91-73)93-71-67(82)65(80)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67+,68-,69+,70+,71-,72-,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +167471 InChIKey NIYYKFGGDBVUEX-LLHSJKRMSA-L Marvin 26.1 7 2026-09-22 +167472 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C79H130O26P2 -2 Marvin 26.1 7 2026-09-22 +167472 InChI InChI=1S/C79H132O26P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-96-106(92,93)105-107(94,95)104-77-72(91)73(67(86)63(48-82)98-77)101-78-75(70(89)66(85)61(46-80)99-78)103-79-74(69(88)65(84)62(47-81)100-79)102-76-71(90)68(87)64(83)60(13)97-76/h24,26,28,30,32,34,36,38,40,42,44,60-91H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,92,93)(H,94,95)/p-2/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t60-,61+,62+,63+,64-,65+,66+,67-,68+,69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+/m0/s1 C79H130O26P2 -2 Marvin 26.1 7 2026-09-22 +167472 InChIKey ACQGDWIIHAHMOT-LMARRCNHSA-L Marvin 26.1 7 2026-09-22 +167476 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-22 +167476 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-22 +167476 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-22 +167477 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H28N2O16P -5 Marvin 26.1 7 2026-09-22 +167477 InChI InChI=1S/C19H33N2O16P/c1-6(17(27)28)34-16-12(21-8(3)24)19(36-10(13(16)25)5-33-38(30,31)32)37-15-9(4-22)35-18(29)11(14(15)26)20-7(2)23/h6,9-16,18-19,22,25-26,29H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)(H2,30,31,32)/p-5/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H28N2O16P -5 Marvin 26.1 7 2026-09-22 +167477 InChIKey XQLZNTOJYKUHKQ-NNRGKNABSA-I Marvin 26.1 7 2026-09-22 +167478 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +167478 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +167478 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-22 +167479 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +167479 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +167479 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-22 +167480 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +167480 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +167480 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-22 +167487 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +167487 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +167487 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-22 +167488 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C=O)C1 C20H30O 0 Marvin 26.1 7 2026-09-22 +167488 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,4)10-5-11-20(17,18)13-21/h6,13-14,18H,5,7-12H2,1-4H3/t18-,20-/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +167488 InChIKey DXZVYKQSBOZWKK-ICSRJNTNSA-N Marvin 26.1 7 2026-09-22 +167490 SMILE C[NH2+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +167490 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +167490 InChIKey QZIWDCLHLOADPK-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +167491 SMILE C[NH2+][C@H](Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +167491 InChI InChI=1S/C10H13NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,11-13H,4H2,1H3,(H,14,15)/t7-/m1/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +167491 InChIKey QZIWDCLHLOADPK-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +167492 SMILE Oc1ccc2C[C@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-22 +167492 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m0/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-22 +167492 InChIKey HFMTZGXVYGDMEC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +167493 SMILE Oc1ccc2C[C@@H](NCc2c1O)C([O-])=O C10H10NO4 -1 Marvin 26.1 7 2026-09-22 +167493 InChI InChI=1S/C10H11NO4/c12-8-2-1-5-3-7(10(14)15)11-4-6(5)9(8)13/h1-2,7,11-13H,3-4H2,(H,14,15)/p-1/t7-/m1/s1 C10H10NO4 -1 Marvin 26.1 7 2026-09-22 +167493 InChIKey HFMTZGXVYGDMEC-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +167496 SMILE CC(C)C1=CC(=O)C2=C(CC[C@H]3C(C)(C)CCC[C@]23C)[CH-]1 C20H29O -1 Marvin 26.1 7 2026-09-22 +167496 InChI InChI=1S/C20H29O/c1-13(2)15-11-14-7-8-17-19(3,4)9-6-10-20(17,5)18(14)16(21)12-15/h11-13,17H,6-10H2,1-5H3/q-1/t17-,20-/m0/s1 C20H29O -1 Marvin 26.1 7 2026-09-22 +167496 InChIKey VVOYUEITWRFPSA-PXNSSMCTSA-N Marvin 26.1 7 2026-09-22 +16750 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +16750 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +16750 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +16751 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +16751 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +16751 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-22 +167511 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(C)CC4=C(C)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-22 +167511 InChI InChI=1S/C25H40/c1-15(2)17-9-10-23(4)11-12-24(5)13-18-16(3)7-8-19(18)25(6)14-20(25)22(24)21(17)23/h15,17,19-22H,7-14H2,1-6H3/t17-,19-,20-,21+,22+,23+,24-,25+/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +167511 InChIKey LJBOQHBHJKFMQV-OMNLMRHKSA-N Marvin 26.1 7 2026-09-22 +167512 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O3 -1 Marvin 26.1 7 2026-09-22 +167512 InChI InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/p-1/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1 C25H37O3 -1 Marvin 26.1 7 2026-09-22 +167512 InChIKey IVOQOKYIPJPDKP-LQAIXYHKSA-M Marvin 26.1 7 2026-09-22 +167513 SMILE CC(C)[C@H]1CC[C@@]2(C)CC[C@@]3(CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O)C([O-])=O C25H34O4 -2 Marvin 26.1 7 2026-09-22 +167513 InChI InChI=1S/C25H36O4/c1-13(2)14-7-8-23(3)9-10-25(22(28)29)11-16-15(21(26)27)5-6-17(16)24(4)12-18(24)20(25)19(14)23/h13-14,17-20H,5-12H2,1-4H3,(H,26,27)(H,28,29)/p-2/t14-,17-,18-,19+,20+,23+,24+,25+/m1/s1 C25H34O4 -2 Marvin 26.1 7 2026-09-22 +167513 InChIKey VHYIXEUPLWPJOV-JZHZUCQKSA-L Marvin 26.1 7 2026-09-22 +167514 SMILE CC(C)[C@H]1C[C@@H](O)[C@@]2(C)CC[C@]3(CO)CC4=C(CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12)C([O-])=O C25H37O4 -1 Marvin 26.1 7 2026-09-22 +167514 InChI InChI=1S/C25H38O4/c1-13(2)15-9-19(27)23(3)7-8-25(12-26)10-16-14(22(28)29)5-6-17(16)24(4)11-18(24)21(25)20(15)23/h13,15,17-21,26-27H,5-12H2,1-4H3,(H,28,29)/p-1/t15-,17-,18-,19-,20+,21+,23-,24+,25-/m1/s1 C25H37O4 -1 Marvin 26.1 7 2026-09-22 +167514 InChIKey HOJAIZSMUNKBJQ-SXFKLJQYSA-M Marvin 26.1 7 2026-09-22 +167518 SMILE CC(C)[C@@H]1CC[C@@]2(C)CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12 C25H40 0 Marvin 26.1 7 2026-09-22 +167518 InChI InChI=1S/C25H40/c1-15(2)18-8-10-23(5)14-19-17(4)24(6)11-9-20-16(3)7-12-25(20,24)22(19)13-21(18)23/h15-16,18,20-22H,7-14H2,1-6H3/t16-,18+,20+,21-,22+,23+,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +167518 InChIKey KZVSASHATZZHHJ-SBISLLLRSA-N Marvin 26.1 7 2026-09-22 +167519 SMILE CC(C)[C@@H]1CC[C@]2(CC3=C(C)[C@]4(C)CC[C@H]5[C@H](C)CC[C@@]45[C@H]3C[C@H]12)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-22 +167519 InChI InChI=1S/C25H38O2/c1-14(2)17-7-10-24(22(26)27)13-18-16(4)23(5)9-8-19-15(3)6-11-25(19,23)21(18)12-20(17)24/h14-15,17,19-21H,6-13H2,1-5H3,(H,26,27)/p-1/t15-,17+,19+,20-,21+,23+,24-,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-22 +167519 InChIKey XXBPHKHKRDOYCF-JSCOTLTNSA-M Marvin 26.1 7 2026-09-22 +167525 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-22 +167525 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54+/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-22 +167525 InChIKey GZIVPMFXRVKOKZ-AZNKRKKUSA-L Marvin 26.1 7 2026-09-22 +16753 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +16753 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +16753 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +167541 SMILE CCCCC(O)CCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167541 InChI InChI=1S/C12H24O3/c1-2-3-8-11(13)9-6-4-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167541 InChIKey PPHSOXADSWJILD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167542 SMILE CCC(O)CCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167542 InChI InChI=1S/C12H24O3/c1-2-11(13)9-7-5-3-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167542 InChIKey GBMPJGRZJKHERD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167543 SMILE CCCC(O)CCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167543 InChI InChI=1S/C12H24O3/c1-2-8-11(13)9-6-4-3-5-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +167543 InChIKey XKNUGGWMUJBFJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167544 SMILE CCCCCC(O)CCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167544 InChI InChI=1S/C14H28O3/c1-2-3-7-10-13(15)11-8-5-4-6-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167544 InChIKey KRUIJHPTWXBHHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167545 SMILE CCCCC(O)CCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167545 InChI InChI=1S/C14H28O3/c1-2-3-10-13(15)11-8-6-4-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167545 InChIKey WWQJYRLZAYKMGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167546 SMILE CCC(O)CCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167546 InChI InChI=1S/C14H28O3/c1-2-13(15)11-9-7-5-3-4-6-8-10-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167546 InChIKey CNFJMOLKOFPBNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167547 SMILE CCCC(O)CCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167547 InChI InChI=1S/C14H28O3/c1-2-10-13(15)11-8-6-4-3-5-7-9-12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +167547 InChIKey DMCZWEUMVOFXBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167548 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12 C25H38O3 0 Marvin 26.1 7 2026-09-22 +167548 InChI InChI=1S/C25H38O3/c1-16(2)7-6-8-17(3)19-11-12-24(4)13-21-23(22(27)14-25(21,5)28)18(15-26)9-10-20(19)24/h7,9,15,17,19-21,23,28H,6,8,10-14H2,1-5H3/b18-9-/t17-,19+,20-,21-,23+,24+,25+/m0/s1 C25H38O3 0 Marvin 26.1 7 2026-09-22 +167548 InChIKey PLWMYIADTRHIMY-BNFAVABNSA-N Marvin 26.1 7 2026-09-22 +167549 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1 C24H34O2 0 Marvin 26.1 7 2026-09-22 +167549 InChI InChI=1S/C24H34O2/c1-3-21(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-18-23(25)20-24(26)19-22/h3,5,7,9,11,13,15,18-20,25-26H,4,6,8,10,12,14,16-17H2,1-2H3/b7-5-,11-9+,15-13-,21-3+ C24H34O2 0 Marvin 26.1 7 2026-09-22 +167549 InChIKey IBTUEOUYYLIJLK-LOFTVMHWSA-N Marvin 26.1 7 2026-09-22 +167551 SMILE C\C=C(\CCCCCCC\C=C/C=C/C=C\Cc1cc(O)cc(O)c1)C([O-])=O C24H31O4 -1 Marvin 26.1 7 2026-09-22 +167551 InChI InChI=1S/C24H32O4/c1-2-21(24(27)28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h2-3,5,7,9,11,13,17-19,25-26H,4,6,8,10,12,14-16H2,1H3,(H,27,28)/p-1/b5-3-,9-7+,13-11-,21-2- C24H31O4 -1 Marvin 26.1 7 2026-09-22 +167551 InChIKey KNXPXXWZSYPYFN-VQJZLJOXSA-M Marvin 26.1 7 2026-09-22 +167552 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-22 +167552 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-22 +167552 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-22 +167554 SMILE CCCCCc1cc2OC(C)(CCC=C(C)C)C=Cc2c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +167554 InChI InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 +167554 InChIKey HRHJHXJQMNWQTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167558 SMILE C\C=C(/C)CCCCCCC\C=C/C=C/C=C\C[C@@H](O)CC([O-])=O C21H33O3 -1 Marvin 26.1 7 2026-09-22 +167558 InChI InChI=1S/C21H34O3/c1-3-19(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)18-21(23)24/h3,5,7,9,11,13,15,20,22H,4,6,8,10,12,14,16-18H2,1-2H3,(H,23,24)/p-1/b7-5-,11-9+,15-13-,19-3+/t20-/m1/s1 C21H33O3 -1 Marvin 26.1 7 2026-09-22 +167558 InChIKey FPUNLEAKMBDJNH-ZVJVAIEISA-M Marvin 26.1 7 2026-09-22 +167577 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-22 +167577 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-22 +167577 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-22 +167582 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-22 +167582 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-22 +167582 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-22 +16760 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-22 +16760 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-22 +16760 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167601 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3O)[C@@H]2OC(C)=O)[C@H](O)C[C@H]1O C87H142O30P2 -2 Marvin 26.1 7 2026-09-22 +167601 InChI InChI=1S/C87H144O30P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-105-118(101,102)117-119(103,104)116-84-77(100)78(74(97)70(51-90)109-84)112-85-80(75(98)72(95)68(49-88)110-85)114-86-81(76(99)73(96)69(50-89)111-86)115-87-82(108-65(15)91)79(71(94)64(14)107-87)113-83-67(93)48-66(92)63(13)106-83/h26,28,30,32,34,36,38,40,42,44,46,63-64,66-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,101,102)(H,103,104)/p-2/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,64+,66-,67-,68-,69-,70-,71+,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82-,83-,84-,85-,86-,87+/m1/s1 C87H142O30P2 -2 Marvin 26.1 7 2026-09-22 +167601 InChIKey DIOSJYAHXQXREE-JPDDABNASA-L Marvin 26.1 7 2026-09-22 +167609 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1O[*] C17H24N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +167610 SMILE CCC(C)CC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-22 +167610 InChI InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-22 +167610 InChIKey IGIDLTISMCAULB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167611 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-22 +167611 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-22 +167611 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167612 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*] C22H31N5O23P4R3 -3 Marvin 26.1 7 2026-09-22 +167613 SMILE CCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +167613 InChI InChI=1S/C27H46N7O17P3S/c1-5-15(2)10-18(36)55-9-8-29-17(35)6-7-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,37-38H,5-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +167613 InChIKey MJSAQAWCQFOQKK-SNIDVWGTSA-I Marvin 26.1 7 2026-09-22 +167614 SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1O[*] C23H33N5O23P4R3 -3 Marvin 26.1 7 2026-09-22 +167615 SMILE CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +167615 InChI InChI=1S/C27H46N7O17P3S/c1-5-6-15(2)26(39)55-10-9-29-17(35)7-8-30-24(38)21(37)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-20(50-52(40,41)42)19(36)25(49-16)34-14-33-18-22(28)31-13-32-23(18)34/h13-16,19-21,25,36-37H,5-12H2,1-4H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t15?,16-,19-,20-,21+,25-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +167615 InChIKey LHPULTTWLKQXCY-XGGCCDIMSA-I Marvin 26.1 7 2026-09-22 +167616 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O10P2R2 -2 Marvin 26.1 7 2026-09-22 +167617 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +167618 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1O[*] C5H8O13P3R2 -3 Marvin 26.1 7 2026-09-22 +167623 SMILE CN(C)C1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C18H26N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +167627 SMILE S.S.[Fe+].[Fe+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O.[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C40H60Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-22 +167627 InChI InChI=1S/4C10H17N3O6S.2Fe.2H2S/c4*11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;;;/h4*5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);;;2*1H2/q;;;;2*+1;;/p-12/t4*5-,6-;;;;/m0000..../s1 C40H60Fe2N12O24S6 -10 Marvin 26.1 7 2026-09-22 +167627 InChIKey NOMBURWOVSHMGS-JKYQTTSOSA-B Marvin 26.1 7 2026-09-22 +16763 SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +16763 InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +16763 InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167645 SMILE O=C1CC[NH+]2CCCC[C@@H]12 C8H14NO 1 Marvin 26.1 7 2026-09-22 +167645 InChI InChI=1S/C8H13NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7H,1-6H2/p+1/t7-/m0/s1 C8H14NO 1 Marvin 26.1 7 2026-09-22 +167645 InChIKey GSQLNIVPNDDIHU-ZETCQYMHSA-O Marvin 26.1 7 2026-09-22 +16767 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-22 +16767 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-22 +16767 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +167675 SMILE O[C@@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-22 +167675 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8+/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +167675 InChIKey IATZHJGSCGLJSL-JGVFFNPUSA-O Marvin 26.1 7 2026-09-22 +167676 SMILE O[C@H]1CC[NH+]2CCCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-22 +167676 InChI InChI=1S/C8H15NO/c10-8-4-6-9-5-2-1-3-7(8)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +167676 InChIKey IATZHJGSCGLJSL-YUMQZZPRSA-O Marvin 26.1 7 2026-09-22 +16768 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-22 +16768 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-22 +16768 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-22 +167682 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C(C)=C(C([O-])=O)C([O-])=C(C)C1=O C25H34O5 -2 Marvin 26.1 7 2026-09-22 +167682 InChI InChI=1S/C25H36O5/c1-15(11-12-19-24(5,6)30-19)9-8-10-16(2)13-14-25(7)18(4)20(23(28)29)21(26)17(3)22(25)27/h9,13,19,26H,8,10-12,14H2,1-7H3,(H,28,29)/p-2/b15-9+,16-13+/t19-,25+/m0/s1 C25H34O5 -2 Marvin 26.1 7 2026-09-22 +167682 InChIKey UAGATZVLKBZLFU-RKWYXZQCSA-L Marvin 26.1 7 2026-09-22 +167683 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H38O5 0 Marvin 26.1 7 2026-09-22 +167683 InChI InChI=1S/C26H38O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 C26H38O5 0 Marvin 26.1 7 2026-09-22 +167683 InChIKey XKJJMXDQESYKLS-IGZQQFENSA-N Marvin 26.1 7 2026-09-22 +167684 SMILE C[C@H]1CC[C@@H]2[C@](C)(CCC(=O)OC2(C)C)[C@]11C[C@@]2(C)C(O1)=C(C)C(=O)C(C([O-])=O)=C2C C25H33O6 -1 Marvin 26.1 7 2026-09-22 +167684 InChI InChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/p-1/t13-,16-,23+,24-,25-/m0/s1 C25H33O6 -1 Marvin 26.1 7 2026-09-22 +167684 InChIKey CQIYAXMUJHIADR-CQOOHDILSA-M Marvin 26.1 7 2026-09-22 +167685 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@@H]1[C@]3(C)CCC(=O)OC1(C)C C26H36O6 0 Marvin 26.1 7 2026-09-22 +167685 InChI InChI=1S/C26H36O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O6 0 Marvin 26.1 7 2026-09-22 +167685 InChIKey YQWBCSIREWBSHS-MNKLQMRISA-N Marvin 26.1 7 2026-09-22 +167687 SMILE COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@@]34O[C@@]2(OOC[C@@]32CCC(=O)OC(C)(C)[C@@H]2CC[C@@H]4C)[C@](C)(O)C1=O C26H38O9 0 Marvin 26.1 7 2026-09-22 +167687 InChI InChI=1S/C26H38O9/c1-14-8-9-16-21(3,4)33-17(27)10-11-24(16)13-32-35-26-22(5,12-25(14,24)34-26)15(2)18(20(29)31-7)19(28)23(26,6)30/h14-16,18,30H,8-13H2,1-7H3/t14-,15-,16-,18-,22+,23+,24+,25-,26-/m0/s1 C26H38O9 0 Marvin 26.1 7 2026-09-22 +167687 InChIKey FKVSHWDGJOLCOC-QLDZKYQNSA-N Marvin 26.1 7 2026-09-22 +167688 SMILE C[C@H]1CC[C@@H]2[C@@]3(CCC(=O)OC2(C)C)COO[C@@]24O[C@@]13C[C@]2(C)[C@@H](C)[C@@H]1[C@H](O)[C@@]4(C)OC1=O C25H36O8 0 Marvin 26.1 7 2026-09-22 +167688 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-33-25-21(5,11-24(13,23)32-25)14(2)17-18(27)22(25,6)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22+,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-22 +167688 InChIKey YEXJTWSPGCSJNA-WYVMSHAGSA-N Marvin 26.1 7 2026-09-22 +167689 SMILE C[C@H]1CC[C@@H]2[C@]3(CO[C@@]45O[C@@]13C[C@]4(C)[C@@H](C)[C@@H]1[C@H](O)[C@@](C)(OC1=O)O5)CCC(=O)OC2(C)C C25H36O8 0 Marvin 26.1 7 2026-09-22 +167689 InChI InChI=1S/C25H36O8/c1-13-7-8-15-20(3,4)30-16(26)9-10-23(15)12-29-25-21(5,11-24(13,23)33-25)14(2)17-18(27)22(6,32-25)31-19(17)28/h13-15,17-18,27H,7-12H2,1-6H3/t13-,14-,15-,17+,18-,21+,22-,23+,24-,25-/m0/s1 C25H36O8 0 Marvin 26.1 7 2026-09-22 +167689 InChIKey WIDQCQPZDGKHGX-DHFAPYKTSA-N Marvin 26.1 7 2026-09-22 +16769 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +16769 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +16769 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +167691 SMILE COC(=O)C1=C(C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C C26H36O5 0 Marvin 26.1 7 2026-09-22 +167691 InChI InChI=1S/C26H36O5/c1-14-9-10-17-23(4,5)18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)31-26/h14,17H,9-13H2,1-8H3/t14-,17-,24+,25-,26-/m0/s1 C26H36O5 0 Marvin 26.1 7 2026-09-22 +167691 InChIKey WZDKBDIIRCLIKU-MNKLQMRISA-N Marvin 26.1 7 2026-09-22 +167709 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-22 +167709 InChI InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29)/p-1/b17-8+,19-11-/t16-,21+,22-,23+,26+/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-22 +167709 InChIKey TXVWNUBEANXHMB-FXVWVMPXSA-M Marvin 26.1 7 2026-09-22 +167712 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H30O6 0 Marvin 26.1 7 2026-09-22 +167712 InChI InChI=1S/C23H30O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,13,16,18,24-26,28H,8-11H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-22 +167712 InChIKey PAOHIYZPMWDBLO-IDOJSZHESA-N Marvin 26.1 7 2026-09-22 +167713 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO6 0 Marvin 26.1 7 2026-09-22 +167713 InChI InChI=1S/C23H29ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29ClO6 0 Marvin 26.1 7 2026-09-22 +167713 InChIKey NSKSXJALDJPPSI-PPUVGZBRSA-N Marvin 26.1 7 2026-09-22 +167714 SMILE Cc1c(Br)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29BrO6 0 Marvin 26.1 7 2026-09-22 +167714 InChI InChI=1S/C23H29BrO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,12,14,17,25-27,29H,7-10H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1 C23H29BrO6 0 Marvin 26.1 7 2026-09-22 +167714 InChIKey WVNDEZRWZBQWIL-PPUVGZBRSA-N Marvin 26.1 7 2026-09-22 +16774 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-22 +16774 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-22 +16774 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-22 +16782 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +16782 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +16782 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +16784 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +16784 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +16784 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-22 +16786 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +16786 InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +16786 InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +167862 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167862 InChI InChI=1S/C43H60N7O21P3S/c1-23(10-12-26-33(53)31-27(18-66-42(31)57)25(3)35(26)65-6)8-7-9-24(2)11-13-30(52)75-17-16-45-29(51)14-15-46-40(56)37(55)43(4,5)20-68-74(63,64)71-73(61,62)67-19-28-36(70-72(58,59)60)34(54)41(69-28)50-22-49-32-38(44)47-21-48-39(32)50/h9-11,13,21-22,28,34,36-37,41,53-55H,7-8,12,14-20H2,1-6H3,(H,45,51)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/b13-11+,23-10+,24-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167862 InChIKey LYCYPKPOYMXTPA-BSYISINFSA-H Marvin 26.1 7 2026-09-22 +167863 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167863 InChI InChI=1S/C43H62N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,27-28,34,36-37,41,51,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t27-,28-,34-,36-,37+,41-/m1/s1 C43H56N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167863 InChIKey SLRWGIUROXWJNC-CVEXOHRESA-H Marvin 26.1 7 2026-09-22 +167864 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167864 InChI InChI=1S/C43H60N7O22P3S/c1-22(10-11-25-33(54)31-26(17-67-42(31)58)24(3)35(25)66-6)8-7-9-23(2)27(51)16-30(53)76-15-14-45-29(52)12-13-46-40(57)37(56)43(4,5)19-69-75(64,65)72-74(62,63)68-18-28-36(71-73(59,60)61)34(55)41(70-28)50-21-49-32-38(44)47-20-48-39(32)50/h9-10,20-21,28,34,36-37,41,54-56H,7-8,11-19H2,1-6H3,(H,45,52)(H,46,57)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-6/b22-10+,23-9+/t28-,34-,36-,37+,41-/m1/s1 C43H54N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167864 InChIKey YEAMCDUFAYUNPX-GUJHICRLSA-H Marvin 26.1 7 2026-09-22 +167865 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167865 InChI InChI=1S/C41H58N7O21P3S/c1-21(10-11-24-30(50)28-25(16-64-39(28)54)23(3)32(24)63-6)8-7-9-22(2)40(55)73-15-14-43-27(49)12-13-44-37(53)34(52)41(4,5)18-66-72(61,62)69-71(59,60)65-17-26-33(68-70(56,57)58)31(51)38(67-26)48-20-47-29-35(42)45-19-46-36(29)48/h9-10,19-20,26,31,33-34,38,50-52H,7-8,11-18H2,1-6H3,(H,43,49)(H,44,53)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-6/b21-10+,22-9+/t26-,31-,33-,34+,38-/m1/s1 C41H52N7O21P3S -6 Marvin 26.1 7 2026-09-22 +167865 InChIKey LLDOTYOQNHDNEU-IWNRUFMLSA-H Marvin 26.1 7 2026-09-22 +167866 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CC[C@@H](O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167866 InChI InChI=1S/C41H60N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,25-26,31,33-34,38,49,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,25-,26-,31-,33-,34+,38-/m1/s1 C41H54N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167866 InChIKey LPOJLZMDWMNADL-CDWCRHLESA-H Marvin 26.1 7 2026-09-22 +167867 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167867 InChI InChI=1S/C41H58N7O22P3S/c1-20(7-9-23-30(51)28-24(15-65-39(28)55)21(2)32(23)64-6)8-10-25(49)22(3)40(56)74-14-13-43-27(50)11-12-44-37(54)34(53)41(4,5)17-67-73(62,63)70-72(60,61)66-16-26-33(69-71(57,58)59)31(52)38(68-26)48-19-47-29-35(42)45-18-46-36(29)48/h7,18-19,22,26,31,33-34,38,51-53H,8-17H2,1-6H3,(H,43,50)(H,44,54)(H,60,61)(H,62,63)(H2,42,45,46)(H2,57,58,59)/p-6/b20-7+/t22?,26-,31-,33-,34+,38-/m1/s1 C41H52N7O22P3S -6 Marvin 26.1 7 2026-09-22 +167867 InChIKey WUXXARPEBCEAPX-YJWBSMDXSA-H Marvin 26.1 7 2026-09-22 +167869 SMILE Oc1cccc(CC(=O)C([O-])=O)c1 C9H7O4 -1 Marvin 26.1 7 2026-09-22 +167869 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-22 +167869 InChIKey PNYWALDMLUDDTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +167884 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8PR2 0 Marvin 26.1 7 2026-09-22 +167885 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C(=O)OC)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C34H38N4O7 -2 Marvin 26.1 7 2026-09-22 +167885 InChI InChI=1S/C34H40N4O7/c1-8-18-16(5)32(42)38-24(18)13-23-17(6)26-30(36-23)27(28(31(26)41)34(44)45-7)29-20(10-11-25(39)40)15(4)21(35-29)12-22-14(3)19(9-2)33(43)37-22/h9,15,20,22,24,28,36H,2,8,10-13H2,1,3-7H3,(H,37,43)(H,38,42)(H,39,40)/p-2/b29-27-/t15-,20-,22?,24?,28+/m0/s1 C34H38N4O7 -2 Marvin 26.1 7 2026-09-22 +167885 InChIKey UNBPOXUZLVARJD-JMXLDNMHSA-L Marvin 26.1 7 2026-09-22 +167887 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]/CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H38NO8PR2 0 Marvin 26.1 7 2026-09-22 +167889 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c2\C([C@@H](C([O-])=O)C(=O)c2c1C)=C1/N=C(CC2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C33H35N4O7 -3 Marvin 26.1 7 2026-09-22 +167889 InChI InChI=1S/C33H38N4O7/c1-7-17-15(5)31(41)37-23(17)12-22-16(6)25-29(35-22)26(27(30(25)40)33(43)44)28-19(9-10-24(38)39)14(4)20(34-28)11-21-13(3)18(8-2)32(42)36-21/h8,14,19,21,23,27,35H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,37,41)(H,38,39)(H,43,44)/p-3/b28-26-/t14-,19-,21?,23?,27+/m0/s1 C33H35N4O7 -3 Marvin 26.1 7 2026-09-22 +167889 InChIKey DKRDLZLOHMLLPQ-ZGOOIZNUSA-K Marvin 26.1 7 2026-09-22 +16789 SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +16789 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +16789 InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-22 +167890 SMILE [O-]C(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C7H10N2O4R2 0 Marvin 26.1 7 2026-09-22 +167897 SMILE C\C=C(/C)[C@H]1C=C[C@H]2C[C@@H](C)C[C@@H](C)[C@@H]2[C@H]1\C(O)=C1\C([O-])=N[C@@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +167897 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m0/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +167897 InChIKey AVZATKWNGXCSDN-IIRHHVPJSA-L Marvin 26.1 7 2026-09-22 +167901 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-22 +167901 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-22 +167901 InChIKey ONTAOGAXMOTXQW-DZSWIPIPSA-M Marvin 26.1 7 2026-09-22 +167907 SMILE C\C=C(/C)\C=C\C=C\C[C@@H](C)C[C@@H](C)\C=C\C(=O)[C-]1C(O)=[NH+][C@@H](CC(C)(O)C([O-])=O)C1=O C25H34NO6 -1 Marvin 26.1 7 2026-09-22 +167907 InChI InChI=1S/C25H34NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/q-1/b9-7+,10-8+,13-12+,16-6+/t17-,18+,19+,25+/m1/s1 C25H34NO6 -1 Marvin 26.1 7 2026-09-22 +167907 InChIKey XWIZBMORQRLANJ-MJZDXNEPSA-N Marvin 26.1 7 2026-09-22 +167908 SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H47O18P2R3 -2 Marvin 26.1 7 2026-09-22 +16791 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +16791 InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +16791 InChIKey CLDVMRAEPFQOSD-WEOXKLFPSA-N Marvin 26.1 7 2026-09-22 +167910 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C25H34NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/q-1/b9-7+,10-8+,13-12+,16-6+/t17-,18+,19+,25-/m1/s1 C25H34NO6 -1 Marvin 26.1 7 2026-09-22 +167912 InChIKey XWIZBMORQRLANJ-NPPXQRPRSA-N Marvin 26.1 7 2026-09-22 +16792 SMILE Oc1ccc2nc(sc2c1)C1=NC(=O)CS1 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +16792 InChI InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +16792 InChIKey JJVOROULKOMTKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16793 SMILE [Hg++] Hg 2 Marvin 26.1 7 2026-09-22 +16793 InChI InChI=1S/Hg/q+2 Hg 2 Marvin 26.1 7 2026-09-22 +16793 InChIKey BQPIGGFYSBELGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16794 SMILE CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 C17H21NO4 0 Marvin 26.1 7 2026-09-22 +16794 InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 C17H21NO4 0 Marvin 26.1 7 2026-09-22 +16794 InChIKey STECJAGHUSJQJN-FWXGHANASA-N Marvin 26.1 7 2026-09-22 +16796 SMILE COc1ccc2[nH]cc(CCN=C(C)O)c2c1 C13H16N2O2 0 Marvin 26.1 7 2026-09-22 +16796 InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) C13H16N2O2 0 Marvin 26.1 7 2026-09-22 +16796 InChIKey DRLFMBDRBRZALE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16797 SMILE C[n+]1cccc(c1)C([O-])=N C7H8N2O 0 Marvin 26.1 7 2026-09-22 +16797 InChI InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10) C7H8N2O 0 Marvin 26.1 7 2026-09-22 +16797 InChIKey LDHMAVIPBRSVRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16799 SMILE CC12CCC3C(CCC4CCCCC34C)C1C[C@@H](O)C2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +168 SMILE C[C@H]1CC[C@@H](CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-22 +168 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +168 InChIKey AZOCECCLWFDTAP-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +16802 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C7H14O7 0 Marvin 26.1 7 2026-09-22 +16802 InChI InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +16802 InChIKey HSNZZMHEPUFJNZ-SHUUEZRQSA-N Marvin 26.1 7 2026-09-22 +16803 SMILE CC([O-])=[NH+]c1ccccc1C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +16803 InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +16803 InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +16806 SMILE Oc1nc(O)c2nc([nH]c2n1)C([O-])=O C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +16806 InChI InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +16806 InChIKey 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2026-09-22 +16985 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +16985 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +16985 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-22 +169926 SMILE COC1=C2C(=O)O[C@@]11C[C@@H](C)C=C[C@H]1\C=C\C(=O)[C@@H](C)C[C@@H](C)C2=O C20H24O5 0 Marvin 26.1 7 2026-09-22 +169926 InChI InChI=1S/C20H24O5/c1-11-5-6-14-7-8-15(21)12(2)9-13(3)17(22)16-18(24-4)20(14,10-11)25-19(16)23/h5-8,11-14H,9-10H2,1-4H3/b8-7+/t11-,12-,13+,14-,20+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-22 +169926 InChIKey ANVVFZSODIYUDY-DDZDEMDSSA-N Marvin 26.1 7 2026-09-22 +169927 SMILE C[C@@H]1C[C@]23OC(=O)C(=C2[O-])C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\[C@@H]3C=C1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +169927 InChI InChI=1S/C19H22O5/c1-10-4-5-13-6-7-14(20)11(2)8-12(3)16(21)15-17(22)19(13,9-10)24-18(15)23/h4-7,10-13,22H,8-9H2,1-3H3/p-1/b7-6+/t10-,11-,12+,13-,19+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +169927 InChIKey OWDPBNOVKXSRIH-RSAQLFCCSA-M Marvin 26.1 7 2026-09-22 +169928 SMILE COC1=C(C(=O)[C@H](C)C[C@H](C)C(=O)\C=C\C=C\C=C\C)C(=O)OC1=C C20H24O5 0 Marvin 26.1 7 2026-09-22 +169928 InChI InChI=1S/C20H24O5/c1-6-7-8-9-10-11-16(21)13(2)12-14(3)18(22)17-19(24-5)15(4)25-20(17)23/h6-11,13-14H,4,12H2,1-3,5H3/b7-6+,9-8+,11-10+/t13-,14+/m0/s1 C20H24O5 0 Marvin 26.1 7 2026-09-22 +169928 InChIKey DWDVLBRQUCLSIZ-JKCIQWBTSA-N Marvin 26.1 7 2026-09-22 +169929 SMILE C\C=C\C=C\C=C\C(=O)[C@@H](C)C[C@@H](C)C(=O)C1=C([O-])C(=C)OC1=O C19H21O5 -1 Marvin 26.1 7 2026-09-22 +169929 InChI InChI=1S/C19H22O5/c1-5-6-7-8-9-10-15(20)12(2)11-13(3)17(21)16-18(22)14(4)24-19(16)23/h5-10,12-13,22H,4,11H2,1-3H3/p-1/b6-5+,8-7+,10-9+/t12-,13+/m0/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +169929 InChIKey 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C\C=C(/C)\C=C(/C)\C=C(/C)C[C@H](C)CC\C=C\C(=O)C1=C\C(=C\C(C)C)N=C1[O-] C26H36NO2 -1 Marvin 26.1 7 2026-09-22 +169932 InChI InChI=1S/C26H37NO2/c1-8-19(4)14-21(6)16-22(7)15-20(5)11-9-10-12-25(28)24-17-23(13-18(2)3)27-26(24)29/h8,10,12-14,16-18,20H,9,11,15H2,1-7H3,(H,27,29)/p-1/b12-10+,19-8+,21-14+,22-16+,23-13-/t20-/m1/s1 C26H36NO2 -1 Marvin 26.1 7 2026-09-22 +169932 InChIKey OGOOQDHSWFFUNL-PIUTVPOOSA-M Marvin 26.1 7 2026-09-22 +169934 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(=O)C1=C[C@H](CC(C)C)N=C1[O-] C26H38NO2 -1 Marvin 26.1 7 2026-09-22 +169934 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,19,21-23H,9-11,13H2,1-7H3,(H,27,29)/p-1/b17-8+/t16-,19+,21+,22-,23+,26+/m1/s1 C26H38NO2 -1 Marvin 26.1 7 2026-09-22 +169934 InChIKey DBHUBRADIOMJGQ-YMBOSVBOSA-M Marvin 26.1 7 2026-09-22 +169935 SMILE C\C=C(/C)[C@H]1[C@H]([C@@H]2CC[C@@H](C)C[C@@]2(C)C=C1C)C(\[O-])=C1/C=C(CC(C)C)[NH+]=C1O C26H39NO2 0 Marvin 26.1 7 2026-09-22 +169935 InChI InChI=1S/C26H39NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,12,14-16,21-23,28H,9-11,13H2,1-7H3,(H,27,29)/b17-8+,24-20-/t16-,21+,22-,23+,26+/m1/s1 C26H39NO2 0 Marvin 26.1 7 2026-09-22 +169935 InChIKey ZUIALKIVKWXIHE-UDMWZNATSA-N Marvin 26.1 7 2026-09-22 +169938 SMILE C\C=C\C=C\C=C\C[C@H](C)CC\C=C(/C)C(=O)[C-]1C([O-])=[NH+][C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +169938 InChI InChI=1S/C21H28NO4/c1-4-5-6-7-8-9-11-15(2)12-10-13-16(3)19(24)18-20(25)17(14-23)22-21(18)26/h4-9,13,15,17,23H,10-12,14H2,1-3H3,(H,22,26)/q-1/b5-4+,7-6+,9-8+,16-13+/t15-,17-/m0/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +169938 InChIKey GZZQDCWZFRVQLN-BIVXZIHOSA-N Marvin 26.1 7 2026-09-22 +16994 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9R 0 Marvin 26.1 7 2026-09-22 +169942 SMILE 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COc1ccc(\C=C\c2cc(O)cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O C24H25O12 -1 Marvin 26.1 7 2026-09-22 +169946 InChI InChI=1S/C24H26O12/c1-33-17-5-4-12(8-16(17)26)2-3-13-6-14(25)9-15(7-13)35-24-23(32)22(31)21(30)18(36-24)11-34-20(29)10-19(27)28/h2-9,18,21-26,30-32H,10-11H2,1H3,(H,27,28)/p-1/b3-2+/t18-,21-,22+,23-,24-/m1/s1 C24H25O12 -1 Marvin 26.1 7 2026-09-22 +169946 InChIKey FZBULCMNVYWMJO-YKQZOWBRSA-M Marvin 26.1 7 2026-09-22 +169948 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@@H]1O C24H20O15 -2 Marvin 26.1 7 2026-09-22 +169948 InChI InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/p-2/t14-,18-,20+,21-,24+/m1/s1 C24H20O15 -2 Marvin 26.1 7 2026-09-22 +169948 InChIKey NBQPHANHNTWDML-UJKBSQBPSA-L Marvin 26.1 7 2026-09-22 +169949 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-22 +169949 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-22 +169949 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-22 +169950 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H23O13 -1 Marvin 26.1 7 2026-09-22 +169950 InChI InChI=1S/C24H24O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-6,15,17,21-26,31-33H,7-9H2,(H,28,29)/p-1/t15-,17+,21+,22-,23+,24+/m0/s1 C24H23O13 -1 Marvin 26.1 7 2026-09-22 +169950 InChIKey AFZVEROKPWBXGE-ORBVZETASA-M Marvin 26.1 7 2026-09-22 +169952 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +169952 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-22 +169952 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-22 +169953 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C8H15N2O5 -1 Marvin 26.1 7 2026-09-22 +169953 InChI InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/p-1/t3-,4-,5+,6+/m1/s1 C8H15N2O5 -1 Marvin 26.1 7 2026-09-22 +169953 InChIKey DSGIVWSDDRDJIO-ZXXMMSQZSA-M Marvin 26.1 7 2026-09-22 +169954 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-22 +169954 InChI InChI=1S/C7H14N2O5/c1-3(11)5(8)6(12)9-4(2-10)7(13)14/h3-5,10-11H,2,8H2,1H3,(H,9,12)(H,13,14)/p-1/t3-,4+,5+/m1/s1 C7H13N2O5 -1 Marvin 26.1 7 2026-09-22 +169954 InChIKey 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JQDFGZKKXBEANU-IMJSIDKUSA-M Marvin 26.1 7 2026-09-22 +16997 SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-22 +16997 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-22 +16997 InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +169972 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-22 +169972 InChI InChI=1S/C27H48O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h17-24,28-30H,6-16H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +169972 InChIKey UROPIWALBBMYRP-JTKZRGNMSA-N Marvin 26.1 7 2026-09-22 +169973 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O4 0 Marvin 26.1 7 2026-09-22 +169973 InChI InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H48O4 0 Marvin 26.1 7 2026-09-22 +169973 InChIKey NTIXPPFPXLYJCT-RNUSRIHUSA-N Marvin 26.1 7 2026-09-22 +169974 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +169974 InChI InChI=1S/C11H17N5O13P3/c1-25-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(27-7)3-26-31(21,22)29-32(23,24)28-30(18,19)20/h4-7,17H,2-3H2,1H3,(H5-,12,14,15,18,19,20,21,22,23,24)/q-1/p-3/t5-,6+,7+/m0/s1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +169974 InChIKey YTUCEHMQGDWQSM-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +169975 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +169975 InChI InChI=1S/C11H15N5O7P/c1-21-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(17)6(23-7)3-22-24(18,19)20/h4-7,17H,2-3H2,1H3,(H3-,12,14,15,18,19,20)/q-1/p-1/t5-,6+,7+/m0/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +169975 InChIKey RFTPMNJMXVCRQY-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +169976 SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-22 +169976 InChI InChI=1S/C11H16N5O6P/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,17H,2-3H2,1H3,(H,12,13,14)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1 C11H14N5O6P -2 Marvin 26.1 7 2026-09-22 +169976 InChIKey MGKYNCZAQIZDCV-XLPZGREQSA-L Marvin 26.1 7 2026-09-22 +169977 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7PR2 -1 Marvin 26.1 7 2026-09-22 +169979 SMILE CC(=C)[C@@H]1CCC(C)=C[C@H]1O C10H16O 0 Marvin 26.1 7 2026-09-22 +169979 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +169979 InChIKey OLAKPNFIICOONC-VHSXEESVSA-N Marvin 26.1 7 2026-09-22 +17000 SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +17000 InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +17000 InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +17001 SMILE OC[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +17001 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +17001 InChIKey YQIFAMYNGGOTFB-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +170011 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-22 +170011 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-22 +170011 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +170012 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)[*] C23H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +17002 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2R 0 Marvin 26.1 7 2026-09-22 +17006 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +17011 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)CO C6H10O6 0 Marvin 26.1 7 2026-09-22 +17011 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h5-8,11-12H,1-2H2/t5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +17011 InChIKey AWQIYVPBMVSGCL-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +17019 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 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InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/p-4/t12-/m0/s1 C14H21N2O10PS -4 Marvin 26.1 7 2026-09-22 +172363 InChIKey RNFWAFOKCVKQGB-LBPRGKRZSA-J Marvin 26.1 7 2026-09-22 +172364 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC([O-])=O C15H23N2O10PS -4 Marvin 26.1 7 2026-09-22 +172364 InChI InChI=1S/C15H27N2O10PS/c1-15(2,9-27-28(24,25)26)13(22)14(23)17-6-5-10(18)16-7-8-29-12(21)4-3-11(19)20/h13,22H,3-9H2,1-2H3,(H,16,18)(H,17,23)(H,19,20)(H2,24,25,26)/p-4/t13-/m0/s1 C15H23N2O10PS -4 Marvin 26.1 7 2026-09-22 +172364 InChIKey MXNQXHSOAQSSDD-ZDUSSCGKSA-J Marvin 26.1 7 2026-09-22 +172365 SMILE CC(C)=CCC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO4 -1 Marvin 26.1 7 2026-09-22 +172365 InChI InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/b12-9+/t13-/m0/s1 C15H24NO4 -1 Marvin 26.1 7 2026-09-22 +172365 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-22 +172366 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-22 +172366 InChI InChI=1S/C15H23NO6/c1-10(4-3-5-11(2)14(19)20)8-9-16-12(15(21)22)6-7-13(17)18/h5,8,12,16H,3-4,6-7,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b10-8+,11-5+/t12-/m0/s1 C15H21NO6 -2 Marvin 26.1 7 2026-09-22 +172366 InChIKey GLOMHRXTBJVWKY-UIZYFNENSA-L Marvin 26.1 7 2026-09-22 +172367 SMILE C\C(=C\C\C=C(/C)C([O-])=O)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +172367 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +172367 InChIKey DDAJBUQQWFXHDM-UUYKTWPLSA-L Marvin 26.1 7 2026-09-22 +17237 SMILE C[N+](C)(C)C\C=C\C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-22 +17237 InChI InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C7H13NO2 0 Marvin 26.1 7 2026-09-22 +17237 InChIKey GUYHPGUANSLONG-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +172371 SMILE CC(C)(COP(O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O[*])n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C26H41N7O19P3R2S -1 Marvin 26.1 7 2026-09-22 +172372 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])n3cnc4c(N)ncnc34)c2cc1C C32H37N9O21P3R2 -3 Marvin 26.1 7 2026-09-22 +172373 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H88NO8P 0 Marvin 26.1 7 2026-09-22 +172373 InChI InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h21,23,43H,6-20,22,24-42H2,1-5H3/b23-21-/t43-/m1/s1 C45H88NO8P 0 Marvin 26.1 7 2026-09-22 +172373 InChIKey WMCPHMOQTITNBG-KXTYCBLYSA-N Marvin 26.1 7 2026-09-22 +172374 SMILE CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H86NO8P 0 Marvin 26.1 7 2026-09-22 +172374 InChI InChI=1S/C45H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,43H,6-14,16,18-20,22,24-42H2,1-5H3/b17-15-,23-21-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-22 +172374 InChIKey LOOVXTAPKGYHKO-HJTCUGKVSA-N Marvin 26.1 7 2026-09-22 +172383 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +172383 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h4-5,16-18,22-24,28,39-40H,6-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b5-4-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +172383 InChIKey VPCJPSQOELOJTD-QRAXJIFUSA-I Marvin 26.1 7 2026-09-22 +172384 SMILE C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C19H32N2O8PS -3 Marvin 26.1 7 2026-09-22 +172384 InChI InChI=1S/C19H35N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h4-5,17,24H,6-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/p-3/b5-4-/t17-/m0/s1 C19H32N2O8PS -3 Marvin 26.1 7 2026-09-22 +172384 InChIKey VFKKOGCWUVRICY-CHYADLBTSA-K Marvin 26.1 7 2026-09-22 +172385 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C22H40N2O8PS -3 Marvin 26.1 7 2026-09-22 +172385 InChI InChI=1S/C22H43N2O8PS/c1-16(2)7-6-8-17(3)9-10-19(26)34-14-13-23-18(25)11-12-24-21(28)20(27)22(4,5)15-32-33(29,30)31/h16-17,20,27H,6-15H2,1-5H3,(H,23,25)(H,24,28)(H2,29,30,31)/p-3/t17?,20-/m0/s1 C22H40N2O8PS -3 Marvin 26.1 7 2026-09-22 +172385 InChIKey UGVIHVOYCYWYSX-OZBJMMHXSA-K Marvin 26.1 7 2026-09-22 +172386 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H48N2O8PS -3 Marvin 26.1 7 2026-09-22 +172386 InChI InChI=1S/C29H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h5-6,8-9,11-12,27,34H,4,7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b6-5-,9-8-,12-11-/t27-/m0/s1 C29H48N2O8PS -3 Marvin 26.1 7 2026-09-22 +172386 InChIKey YFHJDTOWJZWIMM-ZFANHAOZSA-K Marvin 26.1 7 2026-09-22 +172387 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C29H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +172387 InChI InChI=1S/C29H53N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(33)41-23-22-30-25(32)20-21-31-28(35)27(34)29(2,3)24-39-40(36,37)38/h8-9,11-12,27,34H,4-7,10,13-24H2,1-3H3,(H,30,32)(H,31,35)(H2,36,37,38)/p-3/b9-8-,12-11-/t27-/m0/s1 C29H50N2O8PS -3 Marvin 26.1 7 2026-09-22 +172387 InChIKey AZBMFBCIGCGHBH-CEDYABLVSA-K Marvin 26.1 7 2026-09-22 +172388 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C27H48N2O8PS -3 Marvin 26.1 7 2026-09-22 +172388 InChI InChI=1S/C27H51N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(31)39-21-20-28-23(30)18-19-29-26(33)25(32)27(2,3)22-37-38(34,35)36/h9-10,25,32H,4-8,11-22H2,1-3H3,(H,28,30)(H,29,33)(H2,34,35,36)/p-3/b10-9-/t25-/m0/s1 C27H48N2O8PS -3 Marvin 26.1 7 2026-09-22 +172388 InChIKey IKLUIZJWBLJHAQ-JRUKXMRZSA-K Marvin 26.1 7 2026-09-22 +172389 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C25H44N2O8PS -3 Marvin 26.1 7 2026-09-22 +172389 InChI InChI=1S/C25H47N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-22(29)37-19-18-26-21(28)16-17-27-24(31)23(30)25(2,3)20-35-36(32,33)34/h7-8,23,30H,4-6,9-20H2,1-3H3,(H,26,28)(H,27,31)(H2,32,33,34)/p-3/b8-7-/t23-/m0/s1 C25H44N2O8PS -3 Marvin 26.1 7 2026-09-22 +172389 InChIKey PVYTUCQHZTYRCD-YLNCNTMDSA-K Marvin 26.1 7 2026-09-22 +172392 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS([O-])(=O)=O C24H38O8S -2 Marvin 26.1 7 2026-09-22 +172392 InChI InChI=1S/C24H40O8S/c1-13(4-7-21(27)28)16-5-6-17-22-18(12-20(26)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)32-33(29,30)31/h13-20,22,25-26H,4-12H2,1-3H3,(H,27,28)(H,29,30,31)/p-2/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-22 +172392 InChIKey RRVLNNMINXAIKC-OELDTZBJSA-L Marvin 26.1 7 2026-09-22 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InChI=1S/C26H45NO10S2/c1-15(4-7-23(30)27-10-11-38(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)37-39(34,35)36/h15-22,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32,33)(H,34,35,36)/p-3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-22 +172394 InChIKey UFNAFAYTUSPZIR-HZAMXZRMSA-K Marvin 26.1 7 2026-09-22 +172395 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C24H38O7S -2 Marvin 26.1 7 2026-09-22 +172395 InChI InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/p-2/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H38O7S -2 Marvin 26.1 7 2026-09-22 +172395 InChIKey DPVCTIYTPXYDMQ-BSWAIDMHSA-L Marvin 26.1 7 2026-09-22 +172396 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO9S2 -3 Marvin 26.1 7 2026-09-22 +172396 InChI InChI=1S/C26H45NO9S2/c1-16(4-7-23(29)27-12-13-37(30,31)32)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)36-38(33,34)35/h16-22,24,28H,4-15H2,1-3H3,(H,27,29)(H,30,31,32)(H,33,34,35)/p-3/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H42NO9S2 -3 Marvin 26.1 7 2026-09-22 +172396 InChIKey WTKQKSAFONWCMW-BJLOMENOSA-K Marvin 26.1 7 2026-09-22 +172398 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H38O8S -2 Marvin 26.1 7 2026-09-22 +172398 InChI InChI=1S/C24H40O8S/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)32-33(29,30)31/h13-18,20-22,25,28H,4-12H2,1-3H3,(H,26,27)(H,29,30,31)/p-2/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H38O8S -2 Marvin 26.1 7 2026-09-22 +172398 InChIKey URTZEGBTMAIZEU-GDYCBZMLSA-L Marvin 26.1 7 2026-09-22 +17240 SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +17240 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-22 +17240 InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +172400 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +172400 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +172400 InChIKey XSOLDPYUICCHJX-QQXJNSDFSA-L Marvin 26.1 7 2026-09-22 +172401 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H42NO10S2 -3 Marvin 26.1 7 2026-09-22 +172401 InChI InChI=1S/C26H45NO10S2/c1-15(4-7-21(29)27-12-13-38(31,32)33)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)37-39(34,35)36/h15-20,22-24,28,30H,4-14H2,1-3H3,(H,27,29)(H,31,32,33)(H,34,35,36)/p-3/t15-,16-,17-,18+,19+,20+,22+,23+,24+,25-,26-/m1/s1 C26H42NO10S2 -3 Marvin 26.1 7 2026-09-22 +172401 InChIKey ZQNYLSSCIXOIBO-QQXJNSDFSA-K Marvin 26.1 7 2026-09-22 +172403 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C41H74NO8P 0 Marvin 26.1 7 2026-09-22 +172403 InChI InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H74NO8P 0 Marvin 26.1 7 2026-09-22 +172403 InChIKey SSCDRSKJTAQNNB-DWEQTYCFSA-N Marvin 26.1 7 2026-09-22 +172405 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC C35H69NO3 0 Marvin 26.1 7 2026-09-22 +172405 InChI InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 C35H69NO3 0 Marvin 26.1 7 2026-09-22 +172405 InChIKey KGEXFGDEDXQZLQ-QKSCFGQVSA-N Marvin 26.1 7 2026-09-22 +17241 SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-22 +17241 InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-22 +17241 InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17244 SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-22 +17244 InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-22 +17244 InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17245 SMILE C#[O+] CHO 1 Marvin 26.1 7 2026-09-22 +17245 InChI InChI=1S/CHO/c1-2/h1H/q+1 CHO 1 Marvin 26.1 7 2026-09-22 +17245 InChIKey XPRMKTHGXOVKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17247 SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-22 +17247 InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H9N4O2 -1 Marvin 26.1 7 2026-09-22 +17247 InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +17251 SMILE C[C@@H]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)C[C@]123 C15H24 0 Marvin 26.1 7 2026-09-22 +17251 InChI InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +17251 InChIKey YGIVIHRLDOVJLL-GUIRCDHDSA-N Marvin 26.1 7 2026-09-22 +17252 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +17252 InChI InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +17252 InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N Marvin 26.1 7 2026-09-22 +17253 SMILE O=C1C=CC=CC1=O C6H4O2 0 Marvin 26.1 7 2026-09-22 +17253 InChI InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-22 +17253 InChIKey WOAHJDHKFWSLKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17254 SMILE Cc1ccc(O)c(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-22 +17254 InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-22 +17254 InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17256 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +17256 InChI InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,7+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +17256 InChIKey OLXZPDWKRNYJJZ-RRKCRQDMSA-O Marvin 26.1 7 2026-09-22 +17263 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-22 +17263 InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-22 +17263 InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N Marvin 26.1 7 2026-09-22 +17268 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +17268 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-22 +17268 InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N Marvin 26.1 7 2026-09-22 +17269 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/OC=O C15H24O2 0 Marvin 26.1 7 2026-09-22 +17269 InChI InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C15H24O2 0 Marvin 26.1 7 2026-09-22 +17269 InChIKey MJURCEOLOMHLAX-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-22 +17272 SMILE CCC([O-])=O C3H5O2 -1 Marvin 26.1 7 2026-09-22 +17272 InChI InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2 -1 Marvin 26.1 7 2026-09-22 +17272 InChIKey XBDQKXXYIPTUBI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +17274 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](NC([*])=O)C=O C7H12NO6R 0 Marvin 26.1 7 2026-09-22 +17276 SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +17276 InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-22 +17276 InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17281 SMILE OC[C@H]1OC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-22 +17281 InChI InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +17281 InChIKey YIXDEYPPAGPYDP-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +17282 SMILE OC(Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +17282 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +17282 InChIKey XGILAAMKEQUXLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +172870 SMILE [NH3+]CC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H15N2O9PR2 0 Marvin 26.1 7 2026-09-22 +172871 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +172871 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,5+,6+/m0/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +172871 InChIKey KQEYPBIHTGDPHF-KVQBGUIXSA-K Marvin 26.1 7 2026-09-22 +172872 SMILE CNc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-22 +172872 InChI InChI=1S/C11H18N5O12P3/c1-12-10-9-11(14-4-13-10)16(5-15-9)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H,12,13,14)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-22 +172872 InChIKey MALRVWPOKBDVSZ-XLPZGREQSA-L Marvin 26.1 7 2026-09-22 +172873 SMILE CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C11H16N5O13P3 -2 Marvin 26.1 7 2026-09-22 +172873 InChI InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H16N5O13P3 -2 Marvin 26.1 7 2026-09-22 +172873 InChIKey LCQWKKZWHQFOAH-IOSLPCCCSA-L Marvin 26.1 7 2026-09-22 +172876 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C21H29N5O23P4R3 -3 Marvin 26.1 7 2026-09-22 +172877 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H23N5O17P3R -2 Marvin 26.1 7 2026-09-22 +172878 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +172878 InChI InChI=1S/C10H16N5O14P3/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/p-4/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +172878 InChIKey DJHOBIUAJLDRDQ-UUOKFMHZSA-J Marvin 26.1 7 2026-09-22 +172880 SMILE CNC1=Nc2c(C(=O)N1)[n+](C)cn2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O[*])[C@@H](O)[C@H]1O C17H24N5O17P3R2 -2 Marvin 26.1 7 2026-09-22 +1729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12 C21H20O7 0 Marvin 26.1 7 2026-09-22 +1729 InChI InChI=1S/C21H20O7/c1-24-16-5-11(6-17(25-2)20(16)22)18-13-7-15-14(27-9-28-15)4-10(13)3-12-8-26-21(23)19(12)18/h4-7,12,18-19,22H,3,8-9H2,1-2H3/t12-,18+,19-/m0/s1 C21H20O7 0 Marvin 26.1 7 2026-09-22 +1729 InChIKey RFDMNXDDRXVJTM-RQUSPXKASA-N Marvin 26.1 7 2026-09-22 +17292 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +172924 SMILE O[C@H]1C[C@@H](O[C@@H]1COP(O)([O-])=O)N1C=NC2=C(N[C@@H](CC([O-])=O)C([O-])=O)NC(=[NH2+])N=C12 C14H17N6O10P -2 Marvin 26.1 7 2026-09-22 +172924 InChI InChI=1S/C14H19N6O10P/c15-14-18-11(17-5(13(24)25)1-9(22)23)10-12(19-14)20(4-16-10)8-2-6(21)7(30-8)3-29-31(26,27)28/h4-8,21H,1-3H2,(H,22,23)(H,24,25)(H2,26,27,28)(H3,15,17,18,19)/p-2/t5-,6-,7+,8+/m0/s1 C14H17N6O10P -2 Marvin 26.1 7 2026-09-22 +172924 InChIKey GOIAPHWMMMFKRU-RULNZFCNSA-L Marvin 26.1 7 2026-09-22 +172925 SMILE C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +172925 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +172925 InChIKey DVBSKQAFCDJNSL-ILXRZTDVSA-N Marvin 26.1 7 2026-09-22 +172926 SMILE C[C@@H]1CC[C@@H](C(C)=C)[C@]11CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +172926 InChI InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13-14H,1,5-6,8-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +172926 InChIKey DVBSKQAFCDJNSL-QLFBSQMISA-N Marvin 26.1 7 2026-09-22 +172927 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-22 +172927 InChI InChI=1S/C10H15N6O6P/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,18,19,20)(H4,11,12,14,15)/p-1/t4-,5+,6+/m0/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-22 +172927 InChIKey RZZBUMCFKOLHEH-KVQBGUIXSA-M Marvin 26.1 7 2026-09-22 +172929 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O9P2 -2 Marvin 26.1 7 2026-09-22 +172929 InChI InChI=1S/C10H16N6O9P2/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H2,18,19,20)(H4,11,12,14,15)/p-2/t4-,5+,6+/m0/s1 C10H14N6O9P2 -2 Marvin 26.1 7 2026-09-22 +172929 InChIKey VYJMSGDLIGSRJI-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +17293 SMILE NC1=CC2=Nc3ccccc3OC2=CC1=O C12H8N2O2 0 Marvin 26.1 7 2026-09-22 +17293 InChI InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C12H8N2O2 0 Marvin 26.1 7 2026-09-22 +17293 InChIKey RDJXPXHQENRCNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +172931 SMILE NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O3)C2=NC(=[NH2+])N1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +172931 InChI InChI=1S/C10H17N6O12P3/c11-8-7-9(15-10(12)14-8)16(3-13-7)6-1-4(17)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,17H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,14,15)/p-3/t4-,5+,6+/m0/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +172931 InChIKey JFVJZFMWJVSZNC-KVQBGUIXSA-K Marvin 26.1 7 2026-09-22 +17294 SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +17294 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +17294 InChIKey CUHFIPBCFIPFJM-JXSBNBLESA-O Marvin 26.1 7 2026-09-22 +172940 SMILE [O-]C(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +172941 SMILE [O-]P(=O)(OCCNC(=O)CNC(=O)[C@H]([*])[NH2+][*])OC[C@@H](COC([*])=O)OC([*])=O C11H16N3O10PR4 0 Marvin 26.1 7 2026-09-22 +172942 SMILE [O-]C(=O)[C@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C12H15N3O12PR4 -1 Marvin 26.1 7 2026-09-22 +172956 SMILE CCCCCCCC\C=C/CCCCCCCCCC([*])=O C20H37OR 0 Marvin 26.1 7 2026-09-22 +172957 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC([*])=O C20H35OR 0 Marvin 26.1 7 2026-09-22 +17296 SMILE Nc1ccccc1 C6H7N 0 Marvin 26.1 7 2026-09-22 +17296 InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 C6H7N 0 Marvin 26.1 7 2026-09-22 +17296 InChIKey PAYRUJLWNCNPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17300 SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-22 +17300 InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-22 +17300 InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17302 SMILE CCCCCCCCCCCCCCC=O C15H30O 0 Marvin 26.1 7 2026-09-22 +17302 InChI InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 C15H30O 0 Marvin 26.1 7 2026-09-22 +17302 InChIKey XGQJZNCFDLXSIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17304 SMILE CC(C)=C1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-22 +17304 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +17304 InChIKey HKZQJZIFODOLFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17306 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +17306 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +17306 InChIKey GUBGYTABKSRVRQ-PICCSMPSSA-N Marvin 26.1 7 2026-09-22 +173076 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)[C@@H]1O C10H15O15P2R2 -3 Marvin 26.1 7 2026-09-22 +173079 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])([*])=O)N2C=CC(=O)NC2=O)N2C=CC(=O)NC2=O)[C@H]1O[*] C23H27N4O22P3R3 -3 Marvin 26.1 7 2026-09-22 +173080 SMILE O[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@@H]3OP([O-])(=O)O[C@H]23)N2C=CC(=O)NC2=O)[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C18H19N4O18P3R -3 Marvin 26.1 7 2026-09-22 +173083 SMILE CC([O-])=N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +173083 InChI InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-2/t5-,7+,8+,9+,10+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +173083 InChIKey KBGAYAKRZNYFFG-BOHATCBPSA-L Marvin 26.1 7 2026-09-22 +17310 SMILE Cc1ncc(CO)c(C=O)c1O C8H9NO3 0 Marvin 26.1 7 2026-09-22 +17310 InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +17310 InChIKey RADKZDMFGJYCBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +173113 SMILE O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +173117 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[*])N1C=CC(=O)NC1=O C14H17N2O14P2R3 -2 Marvin 26.1 7 2026-09-22 +173118 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([*])=O)[C@H]1O[*] C10H14O12P2R4 -2 Marvin 26.1 7 2026-09-22 +173119 SMILE CC(C)=CCC\C(C)=C/CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-22 +173119 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11- C15H26O 0 Marvin 26.1 7 2026-09-22 +173119 InChIKey FQTLCLSUCSAZDY-KAMYIIQDSA-N Marvin 26.1 7 2026-09-22 +173120 SMILE C[C@@H]1CCCC(C)(C)C2=CC(C)=CC[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +173120 InChI InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h7,10,12-13H,5-6,8-9H2,1-4H3/t12-,13+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +173120 InChIKey JMGZKUMTFGHNRS-OLZOCXBDSA-N Marvin 26.1 7 2026-09-22 +173121 SMILE CC(CCC=C(C)C)C1CCC(C)=CC1O C15H26O 0 Marvin 26.1 7 2026-09-22 +173121 InChI InChI=1S/C15H26O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-16H,5,7-9H2,1-4H3 C15H26O 0 Marvin 26.1 7 2026-09-22 +173121 InChIKey ZOYAMQNIYAMHTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17313 SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-22 +17313 InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-22 +17313 InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17318 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +17318 InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +17318 InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +17319 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +17319 InChI InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +17319 InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +173221 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C79H146O17P2 -2 Marvin 26.1 7 2026-09-22 +173221 InChI InChI=1S/C79H148O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h33-38,73-75,80H,5-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H146O17P2 -2 Marvin 26.1 7 2026-09-22 +173221 InChIKey JUNMAHCDPSQWFI-YBYXMQIVSA-L Marvin 26.1 7 2026-09-22 +173222 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C79H144O17P2 -2 Marvin 26.1 7 2026-09-22 +173222 InChI InChI=1S/C79H146O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h28,32-38,73-75,80H,5-27,29-31,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b32-28-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H144O17P2 -2 Marvin 26.1 7 2026-09-22 +173222 InChIKey NSHXPPPROQLOLP-JCTFJLGASA-L Marvin 26.1 7 2026-09-22 +173223 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C81H146O17P2 -2 Marvin 26.1 7 2026-09-22 +173223 InChI 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InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h5-6,8-9,11-12,24-26,30-32,36,47-48H,4,7,10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b6-5-,9-8-,12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +177091 InChIKey ABCIQUBYFOVMTP-KBFHBFIISA-I Marvin 26.1 7 2026-09-22 +17712 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +17712 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +17712 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +177124 SMILE CC1(C)OC(=O)C[C@@H]2[C@H]([NH2+]C[C@H]12)C([O-])=O C10H15NO4 0 Marvin 26.1 7 2026-09-22 +177124 InChI InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1 C10H15NO4 0 Marvin 26.1 7 2026-09-22 +177124 InChIKey GPHFPCZKKXKXCJ-HAFWLYHUSA-N Marvin 26.1 7 2026-09-22 +17715 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-22 +17715 InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-22 +17715 InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +17716 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +17716 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +17716 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-22 +17727 SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-22 +17727 InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-22 +17727 InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-22 +177286 SMILE [*][NH2+][C@@H](COC([*])=O)C([*])=O C4H5NO3R3 1 Marvin 26.1 7 2026-09-22 +177287 SMILE CCCC(=O)OC[C@H]([NH2+][*])C([*])=O C7H12NO3R2 1 Marvin 26.1 7 2026-09-22 +177288 SMILE CCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C8H14NO3R2 1 Marvin 26.1 7 2026-09-22 +177289 SMILE CCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C9H16NO3R2 1 Marvin 26.1 7 2026-09-22 +177290 SMILE CCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C10H18NO3R2 1 Marvin 26.1 7 2026-09-22 +177291 SMILE CCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C12H22NO3R2 1 Marvin 26.1 7 2026-09-22 +177292 SMILE CCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C15H28NO3R2 1 Marvin 26.1 7 2026-09-22 +177293 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C17H32NO3R2 1 Marvin 26.1 7 2026-09-22 +177294 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +177294 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m0/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +177294 InChIKey CTPQAXVNYGZUAJ-PTQMNWPWSA-D Marvin 26.1 7 2026-09-22 +177295 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +177295 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +177295 InChIKey MRVYFOANPDTYBY-CNWJWELYSA-F Marvin 26.1 7 2026-09-22 +177296 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +177296 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +177296 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-22 +177297 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +177297 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+ C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +177297 InChIKey PELZSPZCXGTUMR-QWBQGLJISA-J Marvin 26.1 7 2026-09-22 +177300 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O10PS -4 Marvin 26.1 7 2026-09-22 +177300 InChI InChI=1S/C11H23N2O10PS/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-4/t9-/m0/s1 C11H19N2O10PS -4 Marvin 26.1 7 2026-09-22 +177300 InChIKey USVKSSSBJQTIBQ-VIFPVBQESA-J Marvin 26.1 7 2026-09-22 +177301 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS([O-])(=O)=O C11H19N2O7S -3 Marvin 26.1 7 2026-09-22 +177301 InChI InChI=1S/C11H22N2O7S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-21(18,19)20/h9,14,16H,3-7H2,1-2H3,(H,12,15)(H,13,17)(H,18,19,20)/p-3/t9-/m0/s1 C11H19N2O7S -3 Marvin 26.1 7 2026-09-22 +177301 InChIKey PSAJPLNSWWYXDV-VIFPVBQESA-K Marvin 26.1 7 2026-09-22 +177302 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCSS([O-])(=O)=O C11H18N2O10PS2 -5 Marvin 26.1 7 2026-09-22 +177302 InChI InChI=1S/C11H23N2O10PS2/c1-11(2,7-23-24(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-25-26(20,21)22/h9,15H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)(H,20,21,22)/p-5/t9-/m0/s1 C11H18N2O10PS2 -5 Marvin 26.1 7 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CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +177907 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21-,36-22+,37-27+,38-28+,39-29+,40-30+ C40H56 0 Marvin 26.1 7 2026-09-22 +177907 InChIKey OAIJSZIZWZSQBC-FZXCKFLSSA-N Marvin 26.1 7 2026-09-22 +177908 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C/C=C/C=C(\C)/C=C/C=O C27H36O 0 Marvin 26.1 7 2026-09-22 +177908 InChI InChI=1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14-,25-15+,26-18+,27-19+ C27H36O 0 Marvin 26.1 7 2026-09-22 +177908 InChIKey IVMLONFHZYZDNZ-HCGDVMRPSA-N Marvin 26.1 7 2026-09-22 +17791 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 C30H50O 0 Marvin 26.1 7 2026-09-22 +17791 InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24?,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +17791 InChIKey MMNYKQIDRZNIKT-YLANKJTKSA-N Marvin 26.1 7 2026-09-22 +177916 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +177916 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,21(40)24(41)29-4-3-15(35)28-5-6-57-17(38)8-13(34)7-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-20(52-54(42,43)44)19(39)25(51-14)33-12-32-18-22(27)30-11-31-23(18)33/h11-14,19-21,25,34,39-40H,3-10H2,1-2H3,(H,28,35)(H,29,41)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14+,19+,20+,21-,25+/m0/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +177916 InChIKey IIYZSYKTQRIPRG-UPWLPGGHSA-H Marvin 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C[C@H](CC\C=C(/C)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-22 +178023 InChI InChI=1S/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,21-22,25-26,31-32H,8,10-19H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +178023 InChIKey DLYSUCFWWJEGFQ-AZIDVCJLSA-N Marvin 26.1 7 2026-09-22 +178024 SMILE C[C@H](CC\C=C(/C)C=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-22 +178024 InChI InChI=1S/C30H48O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,19,21-22,25-26,32H,8,10-18H2,1-7H3/b20-9+/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +178024 InChIKey YVJWSYCNRKXINY-AZIDVCJLSA-N Marvin 26.1 7 2026-09-22 +178025 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +178025 InChI InChI=1S/C30H48O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24-25,31H,8-9,11-18H2,1-7H3,(H,32,33)/p-1/b20-10+/t19-,21-,24+,25+,28-,29-,30+/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +178025 InChIKey KGELVXQPIUKGCO-SPPZYOJVSA-M Marvin 26.1 7 2026-09-22 +178026 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O4 -1 Marvin 26.1 7 2026-09-22 +178026 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-11-16-30(7)25-21(12-15-29(20,30)6)28(5)14-13-24(32)27(3,4)23(28)17-22(25)31/h10,18,20,23H,8-9,11-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,20-,23?,28-,29-,30+/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-22 +178026 InChIKey ZTKZZRIVAYGFSF-LYWQSRDLSA-M Marvin 26.1 7 2026-09-22 +178027 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3=O C30H43O5 -1 Marvin 26.1 7 2026-09-22 +178027 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)20-8-13-30(7)25-21(9-12-29(20,30)6)28(5)11-10-24(33)27(3,4)23(28)16-22(25)32/h15,17,19-20,23,31H,8-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,20-,23?,28-,29-,30+/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-22 +178027 InChIKey WCPRSKXCWMBEHO-DLDLXSDHSA-M Marvin 26.1 7 2026-09-22 +178028 SMILE C[C@H](CC\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O4 -1 Marvin 26.1 7 2026-09-22 +178028 InChI InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/p-1/b19-10+/t18-,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-22 +178028 InChIKey SNZQBBATMLGADX-UXRQJHJJSA-M Marvin 26.1 7 2026-09-22 +178029 SMILE C[C@H](C[C@H](O)\C=C(/C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C C30H43O5 -1 Marvin 26.1 7 2026-09-22 +178029 InChI InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/p-1/b18-15+/t17-,19+,22-,23?,25+,28-,29-,30-/m1/s1 C30H43O5 -1 Marvin 26.1 7 2026-09-22 +178029 InChIKey NUTLQKXDJNCAOL-GXZIOYFYSA-M Marvin 26.1 7 2026-09-22 +178033 SMILE CC1CCC2C(C)CCC(C=C12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +178033 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h9,11-14H,1,5-8H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +178033 InChIKey DUYRYUZIBGFLDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +178049 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-22 +178049 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18?,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-22 +178049 InChIKey DZUXGQBLFALXCR-OYAZWUNMSA-M Marvin 26.1 7 2026-09-22 +178084 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)[C@H](O)CO C21H30O5 0 Marvin 26.1 7 2026-09-22 +178084 InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +178084 InChIKey XBIDABJJGYNJTK-GNIMZFFESA-N Marvin 26.1 7 2026-09-22 +178086 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C(C)SC[C@H]([NH2+][*])C([*])=O)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C39H48N6O8R4S2 0 Marvin 26.1 7 2026-09-22 +178093 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2O C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178093 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178093 InChIKey SQOPKKTYGVIMPS-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-22 +178094 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H29O14S2 -3 Marvin 26.1 7 2026-09-22 +178094 InChI InChI=1S/C24H32O14S2/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)37-39(29,30)31)35-23-19(26)20(38-40(32,33)34)18(25)21(36-23)22(27)28/h3,5,10,14-21,23,25-26H,2,4,6-9H2,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H29O14S2 -3 Marvin 26.1 7 2026-09-22 +178094 InChIKey VFPGVQRZZWWOOK-ZDFSTSLFSA-K Marvin 26.1 7 2026-09-22 +178095 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178095 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178095 InChIKey XZXBPAODZJETKT-QXYWQCSFSA-L Marvin 26.1 7 2026-09-22 +178096 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178096 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-22 +178096 InChIKey IJATWYJZSVYJPL-ZDFSTSLFSA-L Marvin 26.1 7 2026-09-22 +178097 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178097 InChI InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(8-10(12)2-4-14(13)15(24)9-16(25)21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23-,24+/m1/s1 C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178097 InChIKey BHCABORSOHBHQA-OJTRGOJISA-L Marvin 26.1 7 2026-09-22 +178098 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O)[C@@H]2O C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178098 InChI InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)28)34-23-18(27)19(36-37(31,32)33)17(26)20(35-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23-,24+/m1/s1 C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178098 InChIKey DJBILGRPIMMSMY-OJTRGOJISA-L Marvin 26.1 7 2026-09-22 +178099 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178099 InChI InChI=1S/C24H32O12S/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)35-23-18(28)19(36-37(31,32)33)17(27)20(34-23)22(29)30/h3,5,8,13-21,23,25-28H,2,4,6-7,9H2,1H3,(H,29,30)(H,31,32,33)/p-2/t13-,14-,15+,16-,17+,18-,19+,20+,21+,23+,24+/m1/s1 C24H30O12S -2 Marvin 26.1 7 2026-09-22 +178099 InChIKey WZEUDTCDCKLJGM-LJJCFFLASA-L Marvin 26.1 7 2026-09-22 +178100 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +178100 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +178100 InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-M Marvin 26.1 7 2026-09-22 +178101 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H28O11S -2 Marvin 26.1 7 2026-09-22 +178101 InChI InChI=1S/C24H30O11S/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)33-23-19(27)20(35-36(30,31)32)18(26)21(34-23)22(28)29/h3,5,10,14-16,18-21,23,26-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,18+,19-,20+,21+,23-,24+/m1/s1 C24H28O11S -2 Marvin 26.1 7 2026-09-22 +178101 InChIKey OHNDSIZOMMVECR-NFMHSUPCSA-L Marvin 26.1 7 2026-09-22 +178102 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H43O8 -1 Marvin 26.1 7 2026-09-22 +178102 InChI InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/p-1/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1 C27H43O8 -1 Marvin 26.1 7 2026-09-22 +178102 InChIKey ZFFFJLDTCLJDHL-JQYCEVDMSA-M Marvin 26.1 7 2026-09-22 +178103 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O C27H42O11S -2 Marvin 26.1 7 2026-09-22 +178103 InChI InChI=1S/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/p-2/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1 C27H42O11S -2 Marvin 26.1 7 2026-09-22 +178103 InChIKey DZRVFQXQIDBRQP-GYDHMEJXSA-L Marvin 26.1 7 2026-09-22 +178104 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)C([O-])=O C25H34O11S -2 Marvin 26.1 7 2026-09-22 +178104 InChI InChI=1S/C25H36O11S/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)34-23-19(28)20(36-37(31,32)33)18(27)21(35-23)22(29)30/h11,14-21,23,27-28H,3-10H2,1-2H3,(H,29,30)(H,31,32,33)/p-2/t14-,15-,16-,17-,18-,19+,20-,21-,23+,24-,25-/m0/s1 C25H34O11S -2 Marvin 26.1 7 2026-09-22 +178104 InChIKey XVWRVYDYWWOOTO-PXSSYGRGSA-L Marvin 26.1 7 2026-09-22 +178105 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H35O8 -1 Marvin 26.1 7 2026-09-22 +178105 InChI InChI=1S/C25H36O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h3,13-16,18-21,23,27-29H,4-11H2,1-2H3,(H,30,31)/p-1/t13-,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-22 +178105 InChIKey GLONBVCUAVPJFV-PCDHEYSGSA-M Marvin 26.1 7 2026-09-22 +178106 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H34O11S -2 Marvin 26.1 7 2026-09-22 +178106 InChI 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InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-22 +1883 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +188353 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C20H21N6O8P 0 Marvin 26.1 7 2026-09-22 +188353 InChI InChI=1S/C20H21N6O8P/c21-18-15-19(24-8-23-18)26(9-25-15)20-17(29)16(28)13(33-20)7-32-35(30,31)34-14(27)5-10-6-22-12-4-2-1-3-11(10)12/h1-4,6,8-9,13,16-17,20,22,28-29H,5,7H2,(H,30,31)(H2,21,23,24)/t13-,16-,17-,20-/m1/s1 C20H21N6O8P 0 Marvin 26.1 7 2026-09-22 +188353 InChIKey BCGXTVVDYBAZGZ-AEVYOOLXSA-N Marvin 26.1 7 2026-09-22 +188354 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)Cc2ccccc2)[C@@H](O)[C@H]1O C18H20N5O8P 0 Marvin 26.1 7 2026-09-22 +188354 InChI InChI=1S/C18H20N5O8P/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)6-10-4-2-1-3-5-10/h1-5,8-9,11,14-15,18,25-26H,6-7H2,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1 C18H20N5O8P 0 Marvin 26.1 7 2026-09-22 +188354 InChIKey VUKDZGAUWUDQRZ-XKLVTHTNSA-N Marvin 26.1 7 2026-09-22 +188355 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C([O-])=O)c1ccccc1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188355 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,25(42)28(43)34-9-8-20(39)33-10-11-61-21(40)12-18(30(44)45)17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-24(56-58(46,47)48)23(41)29(55-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14H2,1-2H3,(H,33,39)(H,34,43)(H,44,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,23-,24-,25+,29-/m1/s1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188355 InChIKey JYNPQBIODXWWLU-NVQRUNIKSA-H Marvin 26.1 7 2026-09-22 +188356 SMILE [O-]C(=O)CC(C([O-])=O)c1ccccc1 C10H8O4 -2 Marvin 26.1 7 2026-09-22 +188356 InChI InChI=1S/C10H10O4/c11-9(12)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)/p-2 C10H8O4 -2 Marvin 26.1 7 2026-09-22 +188356 InChIKey LVFFZQQWIZURIO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +188357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)c1ccccc1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188357 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,25(43)28(44)34-9-8-20(39)33-10-11-61-30(45)18(12-21(40)41)17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-24(56-58(46,47)48)23(42)29(55-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,42-43H,8-14H2,1-2H3,(H,33,39)(H,34,44)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,23-,24-,25+,29-/m1/s1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188357 InChIKey KODKGCNKVWLCNY-NVQRUNIKSA-H Marvin 26.1 7 2026-09-22 +188358 SMILE [O-]C(=O)C[C@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-22 +188358 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m0/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-22 +188358 InChIKey GTOFKXZQQDSVFH-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +188359 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188359 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20+,24+,25+,26-,30+/m0/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188359 InChIKey KIRGTNPWUTXDFF-PNPVFPMQSA-H Marvin 26.1 7 2026-09-22 +188360 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(Cc1ccccc1)C([O-])=O C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188360 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,24(41)27(42)34-9-8-20(39)33-10-11-61-30(45)18(29(43)44)12-17-6-4-3-5-7-17)14-54-60(51,52)57-59(49,50)53-13-19-23(56-58(46,47)48)22(40)28(55-19)38-16-37-21-25(32)35-15-36-26(21)38/h3-7,15-16,18-19,22-24,28,40-41H,8-14H2,1-2H3,(H,33,39)(H,34,42)(H,43,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,22-,23-,24+,28-/m1/s1 C31H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +188360 InChIKey DRQIVITWDNJGHP-LNSOOWQSSA-H Marvin 26.1 7 2026-09-22 +188439 SMILE Nc1ccccc1C(CC([O-])=O)C([O-])=O C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +188439 InChI InChI=1S/C10H11NO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +188439 InChIKey BIMROQBWBJXECW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +188440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188440 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(43)28(44)35-8-7-20(40)34-9-10-62-21(41)11-17(30(45)46)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(42)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,42-43H,7-13,32H2,1-2H3,(H,34,40)(H,35,44)(H,45,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188440 InChIKey IDPODWJLQAIJHH-YBHYYHSUSA-H Marvin 26.1 7 2026-09-22 +188441 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)c1ccccc1N C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188441 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,25(44)28(45)35-8-7-20(40)34-9-10-62-30(46)17(11-21(41)42)16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-24(57-59(47,48)49)23(43)29(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h3-6,14-15,17,19,23-25,29,43-44H,7-13,32H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,23-,24-,25+,29-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188441 InChIKey NHFKMGAXFSSTLU-YBHYYHSUSA-H Marvin 26.1 7 2026-09-22 +188442 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(Cc1ccccc1N)C([O-])=O C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188442 InChI InChI=1S/C31H45N8O19P3S/c1-31(2,24(42)27(43)35-8-7-20(40)34-9-10-62-30(46)17(29(44)45)11-16-5-3-4-6-18(16)32)13-55-61(52,53)58-60(50,51)54-12-19-23(57-59(47,48)49)22(41)28(56-19)39-15-38-21-25(33)36-14-37-26(21)39/h3-6,14-15,17,19,22-24,28,41-42H,7-13,32H2,1-2H3,(H,34,40)(H,35,43)(H,44,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t17?,19-,22-,23-,24+,28-/m1/s1 C31H39N8O19P3S -6 Marvin 26.1 7 2026-09-22 +188442 InChIKey XWMYAGMMKIDKPJ-DTKOOQATSA-H Marvin 26.1 7 2026-09-22 +188443 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1N C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +188443 InChI InChI=1S/C30H43N8O17P3S/c1-30(2,25(42)28(43)34-10-9-20(39)33-11-12-59-21(40)8-7-17-5-3-4-6-18(17)31)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-8,15-16,19,23-25,29,41-42H,9-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b8-7+/t19-,23-,24-,25+,29-/m1/s1 C30H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +188443 InChIKey RXRIXPOZRFYPEQ-UIJMKMFPSA-I Marvin 26.1 7 2026-09-22 +188445 SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +188445 InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +188445 InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +188446 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1C([O-])=[NH+]c2ccccc12 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-22 +188446 InChI InChI=1S/C31H43N8O18P3S/c1-31(2,25(43)29(45)34-8-7-20(40)33-9-10-61-21(41)11-17-16-5-3-4-6-18(16)38-28(17)44)13-54-60(51,52)57-59(49,50)53-12-19-24(56-58(46,47)48)23(42)30(55-19)39-15-37-22-26(32)35-14-36-27(22)39/h3-6,14-15,17,19,23-25,30,42-43H,7-13H2,1-2H3,(H,33,40)(H,34,45)(H,38,44)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t17?,19-,23-,24-,25+,30-/m1/s1 C31H37N8O18P3S -6 Marvin 26.1 7 2026-09-22 +188446 InChIKey FNICQZVXFBLDDL-KAXUAMJNSA-H Marvin 26.1 7 2026-09-22 +188447 SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +188448 SMILE N[C@H](Cc1ccccc1)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H22N6O7PR 0 Marvin 26.1 7 2026-09-22 +188449 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])CC([O-])=O)[C@H]1O C14H17N6O9PR -1 Marvin 26.1 7 2026-09-22 +188450 SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O7PR 0 Marvin 26.1 7 2026-09-22 +188453 SMILE CC(C)[C@@H]1CC[C@]2(C)[C@@H]3CCC(=C)C2[C@H]13 C15H24 0 Marvin 26.1 7 2026-09-22 +188453 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13+,14?,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +188453 InChIKey UPVZPMJSRSWJHQ-XUPBQHKHSA-N Marvin 26.1 7 2026-09-22 +188464 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-22 +188464 InChI InChI=1S/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O8P 0 Marvin 26.1 7 2026-09-22 +188464 InChIKey XZXXWUQOHYJTTC-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +188465 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +188465 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +188465 InChIKey IPYACDRNRIVGLI-DMUCZSEVSA-N Marvin 26.1 7 2026-09-22 +188470 SMILE C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C16H19N6O10PR2 -2 Marvin 26.1 7 2026-09-22 +188495 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +188495 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +188495 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-22 +188496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-22 +188496 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-26,30-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-22 +188496 InChIKey VIPVRXUSPSUXNI-XDMMOTQBSA-N Marvin 26.1 7 2026-09-22 +188499 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +188499 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +188499 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-22 +188918 SMILE 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InChI=1S/C26H26O11/c1-10-5-14(12(3)27)21(32)16(20(10)31)8-25-9-17-22(33)15(13(4)28)6-11(2)23(17)37-26(25,35)18(7-19(29)30)36-24(25)34/h5-6,18,31-33,35H,7-9H2,1-4H3,(H,29,30)/p-1/t18-,25-,26+/m0/s1 C26H25O11 -1 Marvin 26.1 7 2026-09-22 +188936 InChIKey BZMBZYHOJLRPNO-LGIRGXTLSA-M Marvin 26.1 7 2026-09-22 +188937 SMILE C[C@H]1OC(=O)[C@@]2(Cc3c(O)c(C)cc(C(C)=O)c3O)Cc3c(O)c(cc(C)c3O[C@@]12O)C(C)=O C25H26O9 0 Marvin 26.1 7 2026-09-22 +188937 InChI InChI=1S/C25H26O9/c1-10-6-15(12(3)26)20(29)17(19(10)28)8-24-9-18-21(30)16(13(4)27)7-11(2)22(18)34-25(24,32)14(5)33-23(24)31/h6-7,14,28-30,32H,8-9H2,1-5H3/t14-,24-,25+/m1/s1 C25H26O9 0 Marvin 26.1 7 2026-09-22 +188937 InChIKey PJEDYQWLAZPOEC-ZIHYYHESSA-N Marvin 26.1 7 2026-09-22 +188985 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-22 +188985 InChI InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +188985 InChIKey FHSVMYDBGPVTTJ-ZYHYDSQVSA-N Marvin 26.1 7 2026-09-22 +188987 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O4 0 Marvin 26.1 7 2026-09-22 +188987 InChI InChI=1S/C27H48O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m0/s1 C27H48O4 0 Marvin 26.1 7 2026-09-22 +188987 InChIKey ZZAPBLBSABULBK-FFMUGVTPSA-N Marvin 26.1 7 2026-09-22 +188988 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-22 +188988 InChI 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InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h24,28H,3-23H2,1-2H3,(H,27,30)/t24-/m0/s1 C26H51NO3 0 Marvin 26.1 7 2026-09-22 +189539 InChIKey URVYCCDCBZCAJG-DEOSSOPVSA-N Marvin 26.1 7 2026-09-22 +189540 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC C36H70NO3 -1 Marvin 26.1 7 2026-09-22 +189540 InChI InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34,38H,3-33H2,1-2H3,(H,37,40)/p-1/t34-/m0/s1 C36H70NO3 -1 Marvin 26.1 7 2026-09-22 +189540 InChIKey GEETWOIPZNDIGH-UMSFTDKQSA-M Marvin 26.1 7 2026-09-22 +189541 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC C38H74NO3 -1 Marvin 26.1 7 2026-09-22 +189541 InChI InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36,40H,3-35H2,1-2H3,(H,39,42)/p-1/t36-/m0/s1 C38H74NO3 -1 Marvin 26.1 7 2026-09-22 +189541 InChIKey HQZDACGDHBRUFJ-BHVANESWSA-M Marvin 26.1 7 2026-09-22 +189542 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC C40H78NO3 -1 Marvin 26.1 7 2026-09-22 +189542 InChI InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38,42H,3-37H2,1-2H3,(H,41,44)/p-1/t38-/m0/s1 C40H78NO3 -1 Marvin 26.1 7 2026-09-22 +189542 InChIKey FESKEHGEZATRNN-LHEWISCISA-M Marvin 26.1 7 2026-09-22 +189543 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)C(=O)CCCCCCCCCCCCCCC C42H82NO3 -1 Marvin 26.1 7 2026-09-22 +189543 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40,44H,3-39H2,1-2H3,(H,43,46)/p-1/t40-/m0/s1 C42H82NO3 -1 Marvin 26.1 7 2026-09-22 +189543 InChIKey AOIWIVYVNRDQBB-FAIXQHPJSA-M Marvin 26.1 7 2026-09-22 +189544 SMILE CCCCCCCCCCCCCCCC(=O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCC C34H64NO3 -1 Marvin 26.1 7 2026-09-22 +189544 InChI InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,32,36H,3-13,15,17-31H2,1-2H3,(H,35,38)/p-1/b16-14-/t32-/m0/s1 C34H64NO3 -1 Marvin 26.1 7 2026-09-22 +189544 InChIKey ZUTNFFQGTRZIQE-ZMHHRVERSA-M Marvin 26.1 7 2026-09-22 +189549 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-22 +189549 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-22 +189549 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-22 +189554 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-22 +189554 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+/t22-/m0/s1 C23H39NO2S 0 Marvin 26.1 7 2026-09-22 +189554 InChIKey ZVHYBHXYDZELLD-REPDADMKSA-N Marvin 26.1 7 2026-09-22 +189555 SMILE CC[n+]1cnc2n(cnc2c1N)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C12H16N5O5PR2 0 Marvin 26.1 7 2026-09-22 +189556 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +189556 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +189556 InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +189557 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +189557 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +189557 InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +189558 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +189558 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +189558 InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +189559 SMILE Oc1cc(O)cc(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +189559 InChI InChI=1S/C8H8O4/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4,9-10H,3H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +189559 InChIKey IOVOJJDSFSXJQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +189572 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3CCSS3)[C@@H]2O)[C@@H](O)[C@H]1O C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-22 +189572 InChI InChI=1S/C23H35N5O15P2S2/c24-20-15-21(26-9-25-20)28(10-27-15)22-18(32)16(30)12(40-22)7-38-44(34,35)43-45(36,37)39-8-13-17(31)19(23(33)41-13)42-14(29)4-2-1-3-11-5-6-46-47-11/h9-13,16-19,22-23,30-33H,1-8H2,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t11-,12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H34N5O15P2S2 -1 Marvin 26.1 7 2026-09-22 +189572 InChIKey QVYAUSLTHSZPGE-PTDMADCPSA-M Marvin 26.1 7 2026-09-22 +189573 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC[C@@H]3SC[C@@H]4[NH+]=C([O-])N[C@H]34)[C@@H]2O)[C@@H](O)[C@H]1O C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-22 +189573 InChI InChI=1S/C25H37N7O16P2S/c26-21-16-22(28-8-27-21)32(9-29-16)23-19(36)17(34)11(45-23)5-43-49(39,40)48-50(41,42)44-6-12-18(35)20(24(37)46-12)47-14(33)4-2-1-3-13-15-10(7-51-13)30-25(38)31-15/h8-13,15,17-20,23-24,34-37H,1-7H2,(H,39,40)(H,41,42)(H2,26,27,28)(H2,30,31,38)/p-1/t10-,11+,12+,13-,15-,17+,18+,19+,20+,23+,24?/m0/s1 C25H36N7O16P2S -1 Marvin 26.1 7 2026-09-22 +189573 InChIKey GCWCBBFOEBTFCM-ZRNDBVKMSA-M Marvin 26.1 7 2026-09-22 +189574 SMILE CC(=O)OC(CO[*])COC([*])=O C6H8O5R2 0 Marvin 26.1 7 2026-09-22 +189583 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1ncn1ccnc21 C12H11N5O5PR2 -1 Marvin 26.1 7 2026-09-22 +189585 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])N1C=Cc2nccn2C1=O C11H11N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +189586 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H](C[C@@H]1O[*])n1cnc2c1N=C1NC=CN1C2=O C12H11N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +189587 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C C20H42NO2 1 Marvin 26.1 7 2026-09-22 +189587 InChI InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(18-22)21(2)3/h16-17,19-20,22-23H,4-15,18H2,1-3H3/p+1/b17-16+/t19-,20+/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-22 +189587 InChIKey YRXOQXUDKDCXME-YIVRLKKSSA-O Marvin 26.1 7 2026-09-22 +189631 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO6R2 1 Marvin 26.1 7 2026-09-22 +189632 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6R2 1 Marvin 26.1 7 2026-09-22 +189633 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H29N2O11R2 1 Marvin 26.1 7 2026-09-22 +189634 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O11R2 1 Marvin 26.1 7 2026-09-22 +189636 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C16H28NO11R2 1 Marvin 26.1 7 2026-09-22 +189637 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O C15H26NO11R2 1 Marvin 26.1 7 2026-09-22 +189638 SMILE C[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C24H41N2O16R2 1 Marvin 26.1 7 2026-09-22 +189639 SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H39N2O16R2 1 Marvin 26.1 7 2026-09-22 +189645 SMILE COc1cc(ccc1O)[C@@H](O)C[NH3+] C9H14NO3 1 Marvin 26.1 7 2026-09-22 +189645 InChI InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3/p+1/t8-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +189645 InChIKey YNYAYWLBAHXHLL-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +189646 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-22 +189646 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-22 +189646 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +189673 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189673 InChI InChI=1S/C31H53N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(37)50-27-25(39)21(49-31(27)41)17-47-53(44,45)51-52(42,43)46-16-20-24(38)26(40)30(48-20)36-19-35-23-28(32)33-18-34-29(23)36/h18-21,24-27,30-31,38-41H,2-17H2,1H3,(H,42,43)(H,44,45)(H2,32,33,34)/p-1/t20-,21-,24-,25-,26-,27-,30-,31?/m1/s1 C31H52N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189673 InChIKey KFLCWQDLOJLOAV-PPZPTHIZSA-M Marvin 26.1 7 2026-09-22 +189674 SMILE CCCCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189674 InChI InChI=1S/C29H49N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(35)48-25-23(37)19(47-29(25)39)15-45-51(42,43)49-50(40,41)44-14-18-22(36)24(38)28(46-18)34-17-33-21-26(30)31-16-32-27(21)34/h16-19,22-25,28-29,36-39H,2-15H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)/p-1/t18-,19-,22-,23-,24-,25-,28-,29?/m1/s1 C29H48N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189674 InChIKey UIDOGMGTRGOBRS-XTIGVTNDSA-M Marvin 26.1 7 2026-09-22 +189687 SMILE CCCCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189687 InChI InChI=1S/C27H45N5O15P2/c1-2-3-4-5-6-7-8-9-10-11-18(33)46-23-21(35)17(45-27(23)37)13-43-49(40,41)47-48(38,39)42-12-16-20(34)22(36)26(44-16)32-15-31-19-24(28)29-14-30-25(19)32/h14-17,20-23,26-27,34-37H,2-13H2,1H3,(H,38,39)(H,40,41)(H2,28,29,30)/p-1/t16-,17-,20-,21-,22-,23-,26-,27?/m1/s1 C27H44N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189687 InChIKey JNNOTBZHIYZBTB-JVCKPCHYSA-M Marvin 26.1 7 2026-09-22 +189688 SMILE CCCCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189688 InChI InChI=1S/C25H41N5O15P2/c1-2-3-4-5-6-7-8-9-16(31)44-21-19(33)15(43-25(21)35)11-41-47(38,39)45-46(36,37)40-10-14-18(32)20(34)24(42-14)30-13-29-17-22(26)27-12-28-23(17)30/h12-15,18-21,24-25,32-35H,2-11H2,1H3,(H,36,37)(H,38,39)(H2,26,27,28)/p-1/t14-,15-,18-,19-,20-,21-,24-,25?/m1/s1 C25H40N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189688 InChIKey OWVFTUODSKMWAZ-GMCRMSNUSA-M Marvin 26.1 7 2026-09-22 +189693 SMILE CCCCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189693 InChI InChI=1S/C23H37N5O15P2/c1-2-3-4-5-6-7-14(29)42-19-17(31)13(41-23(19)33)9-39-45(36,37)43-44(34,35)38-8-12-16(30)18(32)22(40-12)28-11-27-15-20(24)25-10-26-21(15)28/h10-13,16-19,22-23,30-33H,2-9H2,1H3,(H,34,35)(H,36,37)(H2,24,25,26)/p-1/t12-,13-,16-,17-,18-,19-,22-,23?/m1/s1 C23H36N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189693 InChIKey HMQLJKZQKUITKI-IUHSBPRQSA-M Marvin 26.1 7 2026-09-22 +189703 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O C24H47NO8PR 0 Marvin 26.1 7 2026-09-22 +189844 SMILE CCCCCC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189844 InChI InChI=1S/C21H33N5O15P2/c1-2-3-4-5-12(27)40-17-15(29)11(39-21(17)31)7-37-43(34,35)41-42(32,33)36-6-10-14(28)16(30)20(38-10)26-9-25-13-18(22)23-8-24-19(13)26/h8-11,14-17,20-21,28-31H,2-7H2,1H3,(H,32,33)(H,34,35)(H2,22,23,24)/p-1/t10-,11-,14-,15-,16-,17-,20-,21?/m1/s1 C21H32N5O15P2 -1 Marvin 26.1 7 2026-09-22 +189844 InChIKey VCCDTGOUZKULQV-XOIFJVBMSA-M Marvin 26.1 7 2026-09-22 +189848 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +189848 InChI InChI=1S/C42H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40,43H,4-11,16-17,22-39H2,1-3H3,(H,46,47)/b14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +189848 InChIKey OTAOWKWQWVDLPA-OZPUJIEZSA-N Marvin 26.1 7 2026-09-22 +189849 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +189849 InChI InChI=1S/C43H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,41H,5-12,17-18,23-40H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +189849 InChIKey OUZIZLCUHUZKOQ-GKEUTSOASA-N Marvin 26.1 7 2026-09-22 +189850 SMILE CCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H23N2O2R2 1 Marvin 26.1 7 2026-09-22 +189851 SMILE CCCCCC\C=C/CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H41N2O2R2 1 Marvin 26.1 7 2026-09-22 +189854 SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2R3 1 Marvin 26.1 7 2026-09-22 +189855 SMILE [NH3+]CCCC[C@H](NC(=O)C[NH3+])C([*])=O C8H18N3O2R 2 Marvin 26.1 7 2026-09-22 +189856 SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C[NH3+])C([*])=O C22H43N3O3R 1 Marvin 26.1 7 2026-09-22 +189858 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C41H70NO8P 0 Marvin 26.1 7 2026-09-22 +189858 InChI InChI=1S/C41H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39H,3-4,9-10,15-16,21-38,42H2,1-2H3,(H,45,46)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-/m1/s1 C41H70NO8P 0 Marvin 26.1 7 2026-09-22 +189858 InChIKey WIHSZOXPODIZSW-KJIWEYRQSA-N Marvin 26.1 7 2026-09-22 +189859 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H72NO8P 0 Marvin 26.1 7 2026-09-22 +189859 InChI InChI=1S/C42H72NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,40,43H,4-5,10-11,16-17,22-39H2,1-3H3,(H,46,47)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-/t40-/m1/s1 C42H72NO8P 0 Marvin 26.1 7 2026-09-22 +189859 InChIKey DCGZAURDQLFITG-RANGPUTESA-N Marvin 26.1 7 2026-09-22 +189860 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74NO8P 0 Marvin 26.1 7 2026-09-22 +189860 InChI InChI=1S/C43H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,41H,5-6,11-12,17-18,23-40H2,1-4H3,(H,47,48)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-22 +189860 InChIKey NHTLNXKTYAMULV-WBFRYJMQSA-N Marvin 26.1 7 2026-09-22 +189861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-22 +189861 InChI InChI=1S/C44H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2/h6,8,12,14,18-19,21-22,25,27,31,33,42,45H,4-5,7,9-11,13,15-17,20,23-24,26,28-30,32,34-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,19-18-,22-21-,27-25-,33-31-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-22 +189861 InChIKey TWKFKYIDQXCADO-HUGOHECISA-N Marvin 26.1 7 2026-09-22 +189862 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-22 +189862 InChI InChI=1S/C45H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3)4)41-51-44(47)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,32,34,43H,5-6,8,10-12,14,16-18,21,24-25,27,29-31,33,35-42H2,1-4H3,(H,49,50)/b9-7-,15-13-,20-19-,23-22-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-22 +189862 InChIKey MAEOLZGXEMAHLZ-REGBRMSYSA-N Marvin 26.1 7 2026-09-22 +189868 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-22 +189868 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-22 +189868 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-22 +189869 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C42H51N10O9S -5 Marvin 26.1 7 2026-09-22 +189869 InChI InChI=1S/C42H56N10O9S/c1-62-20-18-32(39(58)50-31(13-8-19-46-42(44)45)38(57)52-34(41(60)61)23-27-11-6-3-7-12-27)51-40(59)33(22-26-9-4-2-5-10-26)49-36(55)25-47-35(54)24-48-37(56)30(43)21-28-14-16-29(53)17-15-28/h2-7,9-12,14-17,30-34,53H,8,13,18-25,43H2,1H3,(H,47,54)(H,48,56)(H,49,55)(H,50,58)(H,51,59)(H,52,57)(H,60,61)(H4,44,45,46)/p-5/t30-,31-,32-,33-,34-/m0/s1 C42H51N10O9S -5 Marvin 26.1 7 2026-09-22 +189869 InChIKey KTQKWSPZOZKAEE-LJADHVKFSA-I Marvin 26.1 7 2026-09-22 +189870 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C15H23N5O3 0 Marvin 26.1 7 2026-09-22 +189870 InChI InChI=1S/C15H23N5O3/c16-11(7-4-8-19-15(17)18)13(21)20-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O3 0 Marvin 26.1 7 2026-09-22 +189870 InChIKey PQBHGSGQZSOLIR-RYUDHWBXSA-N Marvin 26.1 7 2026-09-22 +190013 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +190013 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +190013 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +190019 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +190019 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +190019 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-22 +19168 SMILE CC12CCC3C(CCC4CCCCC34[*])C1CCC2=O C18H27OR 0 Marvin 26.1 7 2026-09-22 +19203 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-22 +19203 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-22 +19203 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +19298 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-22 +19298 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-22 +19298 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-22 +19327 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +19327 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-22 +19327 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-22 +19333 SMILE COc1c(Cl)cc(Cl)cc1Cl C7H5Cl3O 0 Marvin 26.1 7 2026-09-22 +19333 InChI InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 C7H5Cl3O 0 Marvin 26.1 7 2026-09-22 +19333 InChIKey WCVOGSZTONGSQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +19351 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +19351 InChI 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InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +20710 InChIKey URNVSZVQLKHKDE-WAFXAADMSA-N Marvin 26.1 7 2026-09-22 +20712 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +20712 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +20712 InChIKey VXBLCLVRWCLEOX-BFYSZXNBSA-N Marvin 26.1 7 2026-09-22 +20714 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-22 +20714 InChI 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InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +29509 InChIKey HOFSYSONRIGEAC-LWYYNNOASA-N Marvin 26.1 7 2026-09-22 +29510 SMILE CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 C20H32O 0 Marvin 26.1 7 2026-09-22 +29510 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +29510 InChIKey GQRUHVMVWNKUFW-LWYYNNOASA-N Marvin 26.1 7 2026-09-22 +29519 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@@]3(C)O C20H34O 0 Marvin 26.1 7 2026-09-22 +29519 InChI InChI=1S/C20H34O/c1-17(2)8-5-9-18(3)16(17)7-6-14-12-15-13-20(14,18)11-10-19(15,4)21/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18-,19+,20-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +29519 InChIKey ODCPNBCPLWJVQI-AEVHBADWSA-N Marvin 26.1 7 2026-09-22 +29579 SMILE 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InChI=1S/C27H46O10/c1-12-10-27(11-34-27)25(31)15(4)22(29)13(2)17(6)36-26(32)16(5)24(14(3)21(12)28)37-20-9-19(33-8)23(30)18(7)35-20/h12-24,28-30H,9-11H2,1-8H3/t12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24-,27+/m0/s1 C27H46O10 0 Marvin 26.1 7 2026-09-22 +29613 InChIKey WBLQSDZLJBWRPL-WQMXQYMNSA-N Marvin 26.1 7 2026-09-22 +29614 SMILE C[C@@H]1O[C@H](C[C@H](O)[C@H]1O)O[C@H]1[C@H](C)[C@@H](O)[C@@H](C)C[C@@]2(CO2)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]1C C26H44O10 0 Marvin 26.1 7 2026-09-22 +29614 InChI InChI=1S/C26H44O10/c1-11-9-26(10-33-26)24(31)14(4)21(29)12(2)16(6)35-25(32)15(5)23(13(3)20(11)28)36-19-8-18(27)22(30)17(7)34-19/h11-23,27-30H,8-10H2,1-7H3/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21-,22-,23-,26+/m0/s1 C26H44O10 0 Marvin 26.1 7 2026-09-22 +29614 InChIKey SBBLTTCUMKGRJI-GYHYDPCPSA-N Marvin 26.1 7 2026-09-22 +29616 SMILE CC(C)C1=CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-22 +29616 InChI 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InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-22 +29744 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-22 +29746 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-22 +29746 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-22 +29746 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-22 +29747 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +29747 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +29747 InChIKey BHQCQFFYRZLCQQ-OELDTZBJSA-M Marvin 26.1 7 2026-09-22 +29748 SMILE O[C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-22 +29748 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m1/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-22 +29748 InChIKey WTFXTQVDAKGDEY-HTQZYQBOSA-L Marvin 26.1 7 2026-09-22 +29749 SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-22 +29749 InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-22 +29749 InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +29751 SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 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Marvin 26.1 7 2026-09-22 +29920 SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-22 +29920 InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-22 +29920 InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +29934 SMILE O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-22 +29934 InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C10H8O6 -2 Marvin 26.1 7 2026-09-22 +29934 InChIKey FPWMCUPFBRFMLH-XGAOUMNUSA-L Marvin 26.1 7 2026-09-22 +29947 SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +29950 SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +29954 SMILE [*][NH2+][C@@H](Cc1c[nH]c2ccccc12)C([*])=O C11H11N2OR2 1 Marvin 26.1 7 2026-09-22 +29959 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +29959 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +29959 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +29961 SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +29962 SMILE [O-]C(=O)C[C@@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +29965 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +29969 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +29973 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +29979 SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +29985 SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +29985 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +29985 InChIKey WHUUTDBJXJRKMK-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +29986 SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +29986 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +29986 InChIKey WHUUTDBJXJRKMK-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +29990 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +29990 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +29990 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +29991 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +29991 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +29991 InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +29998 SMILE OC[C@@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +29999 SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +300 SMILE CC1=CC[C@@H](CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-22 +300 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +300 InChIKey WUOACPNHFRMFPN-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +3000 SMILE CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C C45H57N3O9 0 Marvin 26.1 7 2026-09-22 +3000 InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1 C45H57N3O9 0 Marvin 26.1 7 2026-09-22 +3000 InChIKey GYSCAQFHASJXRS-FFCOJMSVSA-N Marvin 26.1 7 2026-09-22 +30000 SMILE [SeH]C[C@H]([NH2+][*])C([*])=O C3H6NOR2Se 1 Marvin 26.1 7 2026-09-22 +30011 SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2R2 1 Marvin 26.1 7 2026-09-22 +30013 SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2R2 1 Marvin 26.1 7 2026-09-22 +30023 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O C11H11O5 -1 Marvin 26.1 7 2026-09-22 +30023 InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C11H11O5 -1 Marvin 26.1 7 2026-09-22 +30023 InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +30031 SMILE [O-]C(=O)CCC([O-])=O C4H4O4 -2 Marvin 26.1 7 2026-09-22 +30031 InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C4H4O4 -2 Marvin 26.1 7 2026-09-22 +30031 InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +30037 SMILE CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-22 +30037 InChI InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +30037 InChIKey FRJSECSOXKQMOD-HQRMLTQVSA-N Marvin 26.1 7 2026-09-22 +30038 SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-22 +30038 InChI InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +30038 InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-22 +30041 SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-22 +30041 InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +30041 InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-22 +30042 SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-22 +30042 InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-22 +30042 InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-22 +30043 SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-22 +30043 InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-22 +30043 InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +30066 SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-22 +30066 InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-22 +30066 InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +30087 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-22 +30087 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-22 +30087 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +30089 SMILE CC([O-])=O C2H3O2 -1 Marvin 26.1 7 2026-09-22 +30089 InChI InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1 C2H3O2 -1 Marvin 26.1 7 2026-09-22 +30089 InChIKey QTBSBXVTEAMEQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +30109 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-22 +30109 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3/t20-,21+,23-,24+,27+,28-,29+/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +30109 InChIKey HLAWVOWADPNAGN-BAHZUFOISA-N Marvin 26.1 7 2026-09-22 +30154 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-22 +30154 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +30154 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-22 +30156 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-22 +30156 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-22 +30156 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2026-09-22 +42819 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +42819 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +42819 InChIKey QUURPCHWPQNNGL-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-22 +42870 SMILE CC([O-])=NC1C(O)C(O)C(CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +42870 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1 C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +42870 InChIKey NELQYZRSPDCGRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +42939 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-22 +42939 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-22 +42939 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +42977 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +42977 InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +42977 InChIKey INBGSXNNRGWLJU-ZHHJOTBYSA-N Marvin 26.1 7 2026-09-22 +42989 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +42989 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +42989 InChIKey OYXZMSRRJOYLLO-KGZHIOMZSA-N Marvin 26.1 7 2026-09-22 +43003 SMILE CCCCCCCO C7H16O 0 Marvin 26.1 7 2026-09-22 +43003 InChI InChI=1S/C7H16O/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3 C7H16O 0 Marvin 26.1 7 2026-09-22 +43003 InChIKey BBMCTIGTTCKYKF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +43029 SMILE 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2026-09-22 +43120 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +43120 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +43120 InChIKey ZHQJVZLJDXWFFX-RPDRRWSUSA-N Marvin 26.1 7 2026-09-22 +43129 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +43129 InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +43129 InChIKey GLMPLZUBQDAZEN-CVEARBPZSA-N Marvin 26.1 7 2026-09-22 +43176 SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +43445 SMILE C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +43445 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +43445 InChIKey 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InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C14H14O4 0 Marvin 26.1 7 2026-09-22 +437678 InChIKey YRAQEMCYCSSHJG-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +43903 SMILE Cn1cncc1C[C@H]([NH2+][*])C([*])=O C7H10N3OR2 1 Marvin 26.1 7 2026-09-22 +44027 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-22 +44027 InChI InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H72O2 0 Marvin 26.1 7 2026-09-22 +44027 InChIKey LXKDFTDVRVLXFY-WQWYCSGDSA-N Marvin 26.1 7 2026-09-22 +44120 SMILE C[S@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +44147 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C56H80O2 0 Marvin 26.1 7 2026-09-22 +44147 InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H80O2 0 Marvin 26.1 7 2026-09-22 +44147 InChIKey WCRXHNIUHQUASO-UVZVDVBNSA-N Marvin 26.1 7 2026-09-22 +44245 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C46H64O2 0 Marvin 26.1 7 2026-09-22 +44245 InChI InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2 0 Marvin 26.1 7 2026-09-22 +44245 InChIKey RAKQPZMEYJZGPI-LJWNYQGCSA-N Marvin 26.1 7 2026-09-22 +44278 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +44278 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +44278 InChIKey OVRNDRQMDRJTHS-PVFLNQBWSA-M Marvin 26.1 7 2026-09-22 +4429 SMILE COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2cc3OCOc3cc12 C22H22O7 0 Marvin 26.1 7 2026-09-22 +4429 InChI InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1 C22H22O7 0 Marvin 26.1 7 2026-09-22 +4429 InChIKey ZGLXUQQMLLIKAN-SVIJTADQSA-N Marvin 26.1 7 2026-09-22 +44337 SMILE CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C7H8NO5 -3 Marvin 26.1 7 2026-09-22 +44337 InChI InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t5-/m0/s1 C7H8NO5 -3 Marvin 26.1 7 2026-09-22 +44337 InChIKey RFMMMVDNIPUKGG-YFKPBYRVSA-K Marvin 26.1 7 2026-09-22 +44343 SMILE O[C@H]1C=Cc2ccccc2[C@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-22 +44343 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-22 +44343 InChIKey QPUHWUSUBHNZCG-VHSXEESVSA-N Marvin 26.1 7 2026-09-22 +44348 SMILE CCN1C(=O)CCC1=O C6H9NO2 0 Marvin 26.1 7 2026-09-22 +44348 InChI InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +44348 InChIKey GHAZCVNUKKZTLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +44400 SMILE CC(=[NH2+])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-22 +44400 InChI 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COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-22 +55550 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24-,25+,26-,27+,28-,29-,30-/m1/s1 C30H36O16 0 Marvin 26.1 7 2026-09-22 +55550 InChIKey OBZQFWQGMXWKEI-VUYKUYEJSA-N Marvin 26.1 7 2026-09-22 +566274 SMILE O=C[CH-]C=O C3H3O2 -1 Marvin 26.1 7 2026-09-22 +566274 InChI InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C3H3O2 -1 Marvin 26.1 7 2026-09-22 +566274 InChIKey QWKKIZCNXSQQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +566789 SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-22 +566789 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +566789 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +5672 SMILE CCCCCC(C)=O C7H14O 0 Marvin 26.1 7 2026-09-22 +5672 InChI InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 C7H14O 0 Marvin 26.1 7 2026-09-22 +5672 InChIKey CATSNJVOTSVZJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57251 SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +57251 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +57251 InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-22 +57252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57252 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57252 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-22 +57253 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57253 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57253 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-22 +57254 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57254 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57254 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +57257 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57257 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57257 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-22 +57258 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])([O-])=O C10H14N5O9P -2 Marvin 26.1 7 2026-09-22 +57258 InChI InChI=1S/C10H15N5O9P/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(24-9)1-23-25(20,21)22/h2-3,5-6,9,17-18H,1H2,(H6-,11,12,13,14,15,16,19,20,21,22)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H14N5O9P -2 Marvin 26.1 7 2026-09-22 +57258 InChIKey LDFROSMHEXJMKZ-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +57259 SMILE OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +57259 InChI InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +57259 InChIKey KBDKAJNTYKVSEK-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +57260 SMILE CC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57260 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57260 InChIKey PMWATMXOQQZNBX-DJVIHCHSSA-I Marvin 26.1 7 2026-09-22 +57261 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +57261 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +57261 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +57262 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10PR2 -1 Marvin 26.1 7 2026-09-22 +57263 SMILE [O-]C(=O)C=C1OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +57263 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +57263 InChIKey AYFXPGXAZMFWNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57264 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +57264 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +57264 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +57265 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C19H29NO18PR2 -1 Marvin 26.1 7 2026-09-22 +57266 SMILE CC(=O)C1=C([O-])C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)[C@]2(C)C1=O C18H15O7 -1 Marvin 26.1 7 2026-09-22 +57266 InChI InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/p-1/t18-/m1/s1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +57266 InChIKey WEYVVCKOOFYHRW-GOSISDBHSA-M Marvin 26.1 7 2026-09-22 +57267 SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57267 InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57267 InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-22 +57268 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +57268 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +57268 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-22 +57270 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-22 +57270 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-22 +57270 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +57271 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +57271 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +57271 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +57273 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57273 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57273 InChIKey JODIKEOQZLFXPK-JGQUBWHWSA-L Marvin 26.1 7 2026-09-22 +57274 SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-22 +57274 InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-22 +57274 InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57275 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57275 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15?/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57275 InChIKey YSYKRGRSMLTJNL-VXZFDXESSA-K Marvin 26.1 7 2026-09-22 +57277 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +57277 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +57277 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57278 SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4R -1 Marvin 26.1 7 2026-09-22 +57279 SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +57279 InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +57279 InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57283 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +57283 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +57283 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +57284 SMILE COc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +57284 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +57284 InChIKey DANYIYRPLHHOCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57286 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57286 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57286 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +57287 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +57287 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +57287 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-22 +57288 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57288 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57288 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-22 +57289 SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +57289 InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +57289 InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-22 +57290 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-22 +57290 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-22 +57290 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57291 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57291 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57291 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-22 +57292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC([O-])=O C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57292 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57292 InChIKey VNOYUJKHFWYWIR-ITIYDSSPSA-H Marvin 26.1 7 2026-09-22 +57293 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +57293 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +57293 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-22 +57295 SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +57295 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +57295 InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-22 +57296 SMILE O[C@H](NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-22 +57296 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1/t1-/m0/s1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-22 +57296 InChIKey NWZYYCVIOKVTII-SFOWXEAESA-M Marvin 26.1 7 2026-09-22 +57297 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +57297 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +57297 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-22 +57298 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57298 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57298 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-22 +57300 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +57300 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +57300 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-22 +57301 SMILE [NH3+]CC[C@H]1O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-22 +57301 InChI InChI=1S/C8H12N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h4,6-7H,1-3,9H2,(H,12,13)/t4-,6+,7+/m1/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-22 +57301 InChIKey BONQGFBLZGPXMG-PIYBLCFFSA-N Marvin 26.1 7 2026-09-22 +57302 SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +57302 InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +57302 InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-22 +57303 SMILE NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O C9H16N4O3 0 Marvin 26.1 7 2026-09-22 +57303 InChI InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C9H16N4O3 0 Marvin 26.1 7 2026-09-22 +57303 InChIKey UYADDEKIZFRINK-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +57304 SMILE NC(=[NH2+])NCCC[C@H]([NH2+]CCC([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +57304 InChI InChI=1S/C9H18N4O4/c10-9(11)13-4-1-2-6(8(16)17)12-5-3-7(14)15/h6,12H,1-5H2,(H,14,15)(H,16,17)(H4,10,11,13)/t6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +57304 InChIKey OHWCFZJEIHZWMN-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +57305 SMILE [NH3+]CC([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-22 +57305 InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C2H5NO2 0 Marvin 26.1 7 2026-09-22 +57305 InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57306 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-22 +57306 InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-22 +57306 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-22 +57307 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-22 +57307 InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-22 +57307 InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57308 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +57308 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +57308 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +57309 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +57309 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +57309 InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +57310 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +57310 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +57310 InChIKey ATZKAUGGNMSCCY-VYCBRMPGSA-K Marvin 26.1 7 2026-09-22 +57311 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1(O)CCCCC1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57311 InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57311 InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +57312 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57312 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57312 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-22 +57313 SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +57314 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +57315 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57315 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57315 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-22 +57316 SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57316 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57316 InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-22 +57317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57317 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57317 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-22 +57318 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +57319 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +57321 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +57321 InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +57321 InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-22 +57325 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57325 InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57325 InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-22 +57326 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57326 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57326 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-22 +57327 SMILE C[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57327 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13+,16+,17+,18-,22+/m0/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57327 InChIKey MZFOKIKEPGUZEN-IBNUZSNCSA-H Marvin 26.1 7 2026-09-22 +57328 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(O)=NCCC([O-])=NCCS C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-22 +57328 InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-22 +57328 InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-22 +57329 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57329 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57329 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57330 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57330 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57330 InChIKey IRFYVBULXZMEDE-DEEZISNZSA-I Marvin 26.1 7 2026-09-22 +57331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-22 +57331 InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-22 +57331 InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57332 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57332 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57332 InChIKey KFWWCMJSYSSPSK-PAXLJYGASA-I Marvin 26.1 7 2026-09-22 +57333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-22 +57333 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-22 +57333 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-22 +57334 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57334 InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57334 InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-22 +57335 SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57335 InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57335 InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-22 +57336 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57336 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57336 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-22 +57337 SMILE C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57337 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57337 InChIKey PMWATMXOQQZNBX-DKBZLLMOSA-I Marvin 26.1 7 2026-09-22 +57338 SMILE CC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57338 InChI InChI=1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57338 InChIKey AEWHYWSPVRZHCT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +57339 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57339 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57339 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-22 +57340 SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57340 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57340 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-22 +57341 SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57341 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57341 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-22 +57342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57342 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57342 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57343 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57343 InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57343 InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-22 +57344 SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57344 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57344 InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +57345 SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57345 InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57345 InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +57346 SMILE C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57346 InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57346 InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-22 +57347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +57348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57348 InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57348 InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +57349 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57349 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57349 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +57350 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57350 InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57350 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-22 +57351 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57351 InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57351 InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-22 +57352 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57352 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57352 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-22 +57353 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CC([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57353 InChI InChI=1S/C26H40N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h3,5,12-14,19-21,25,38-39H,4,6-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b5-3+/t14-,19-,20-,21+,25-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57353 InChIKey URTLOTISFJPPOU-DEGQQWIJSA-H Marvin 26.1 7 2026-09-22 +57354 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 +57354 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 +57354 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57355 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57355 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57355 InChIKey DMZOKBALNZWDKI-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +57356 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-22 +57356 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-22 +57356 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-22 +57357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57357 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57357 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +57358 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-22 +57358 InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-22 +57358 InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-22 +57359 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57359 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57359 InChIKey JLSPXYVUFSDGNY-UYRKPTJQSA-H Marvin 26.1 7 2026-09-22 +57360 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57360 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57360 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-22 +57361 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57361 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57361 InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-22 +57362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57362 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57362 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-22 +57363 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57363 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57363 InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-22 +57364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57364 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +57364 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-22 +57365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +57365 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +57365 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-22 +57366 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57366 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +57366 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-22 +57367 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57367 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57367 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +57368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57368 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57368 InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-22 +57369 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57369 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57369 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC[C@H]1SC[C@H]2[NH+]=C([O-])N[C@@H]12 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-22 +57370 InChI InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-22 +57370 InChIKey WNMONPKUDXWVKE-OLABLILRSA-I Marvin 26.1 7 2026-09-22 +57371 SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57371 InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57371 InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +57373 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +57373 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +57373 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-22 +57374 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57374 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57374 InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +57375 SMILE CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57375 InChI InChI=1S/C33H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,43-44H,4-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57375 InChIKey YMCXGHLSVALICC-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +57376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57376 InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57376 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-22 +57377 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57377 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57377 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-22 +57378 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57378 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57378 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-22 +57379 SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57379 InChI InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57379 InChIKey MNBKLUUYKPBKDU-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +57380 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57380 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57380 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +57381 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57381 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57381 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-22 +57382 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57382 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +57382 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-22 +57383 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57383 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57383 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-22 +57384 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=O C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57384 InChI InChI=1S/C24H38N7O19P3S/c1-24(2,19(37)22(38)27-4-3-13(32)26-5-6-54-15(35)7-14(33)34)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)31-11-30-16-20(25)28-10-29-21(16)31/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H,26,32)(H,27,38)(H,33,34)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H32N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57384 InChIKey LTYOQGRJFJAKNA-DVVLENMVSA-H Marvin 26.1 7 2026-09-22 +57385 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57385 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57385 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +57386 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57386 InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57386 InChIKey KQMZYOXOBSXMII-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +57387 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57387 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57387 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +57388 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57388 InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +57388 InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-22 +57389 SMILE CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57389 InChI InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57389 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +57390 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccccc1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57390 InChI InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57390 InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +57391 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57391 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27?,28?,29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57391 InChIKey NRJQGHHZMSOUEN-ZJGVPSKGSA-I Marvin 26.1 7 2026-09-22 +57392 SMILE CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57392 InChI InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57392 InChIKey QAQREVBBADEHPA-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +57393 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +57393 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +57393 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-22 +57394 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57394 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57394 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +57395 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +57395 InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +57395 InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +57396 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57396 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +57396 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +57397 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57397 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57397 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-22 +57398 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57398 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57398 InChIKey BGKHCLZFGPIKKU-LDDQNKHRSA-M Marvin 26.1 7 2026-09-22 +57399 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57399 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57399 InChIKey PUIBPGHAXSCVRF-QHFGJBOXSA-M Marvin 26.1 7 2026-09-22 +57400 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57400 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57400 InChIKey YRTJDWROBKPZNV-KMXMBPPJSA-M Marvin 26.1 7 2026-09-22 +57401 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57401 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57401 InChIKey VXPBDCBTMSKCKZ-XQHNHVHJSA-M Marvin 26.1 7 2026-09-22 +57402 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57402 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57402 InChIKey CUJMXIQZWPZMNQ-XYYGWQPLSA-M Marvin 26.1 7 2026-09-22 +57403 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57403 InChI InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57403 InChIKey KAQKFAOMNZTLHT-OZUDYXHBSA-M Marvin 26.1 7 2026-09-22 +57404 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57404 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57404 InChIKey PXGPLTODNUVGFL-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +57405 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57405 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57405 InChIKey YIBNHAJFJUQSRA-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +57406 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57406 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57406 InChIKey BHMBVRSPMRCCGG-OUTUXVNYSA-M Marvin 26.1 7 2026-09-22 +57407 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57407 InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57407 InChIKey YCLHGWBUIYKBPM-ABXKVQRYSA-M Marvin 26.1 7 2026-09-22 +57408 SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57408 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +57408 InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-22 +57409 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +57409 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +57409 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +57410 SMILE CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57410 InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57410 InChIKey YGJTUEISKATQSM-USWFWKISSA-M Marvin 26.1 7 2026-09-22 +57411 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +57411 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +57411 InChIKey PMTMAFAPLCGXGK-JMTMCXQRSA-M Marvin 26.1 7 2026-09-22 +57412 SMILE O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +57412 InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-22 +57412 InChIKey UKFMEOHAOCKDOL-YLWLKBPMSA-L Marvin 26.1 7 2026-09-22 +57413 SMILE O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-22 +57413 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1 C7H11O4 -1 Marvin 26.1 7 2026-09-22 +57413 InChIKey PTPROPUVXIZJPL-HCWXCVPCSA-M Marvin 26.1 7 2026-09-22 +57414 SMILE O[C@H]1CC[C@@H](CC1=O)C([O-])=O C7H9O4 -1 Marvin 26.1 7 2026-09-22 +57414 InChI InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H9O4 -1 Marvin 26.1 7 2026-09-22 +57414 InChIKey BYPXGAVDTZXOLE-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +57415 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-22 +57415 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-22 +57415 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57416 SMILE C[C@@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57416 InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57416 InChIKey QNAYBMKLOCPYGJ-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +57417 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +57417 InChI InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +57417 InChIKey ULPVJDOMCRTJSN-RVXWVPLUSA-N Marvin 26.1 7 2026-09-22 +57418 SMILE [NH3+]CCP(O)([O-])=O C2H8NO3P 0 Marvin 26.1 7 2026-09-22 +57418 InChI InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) C2H8NO3P 0 Marvin 26.1 7 2026-09-22 +57418 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57421 SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-22 +57421 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-22 +57421 InChIKey CZRJNVJQSPMQTQ-XKLQKUTNSA-M Marvin 26.1 7 2026-09-22 +57422 SMILE C[C@H](C([O-])=O)C(C)(O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +57422 InChI 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InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +57437 InChIKey XAVVMXGLKJSJDU-NSNBCYBJSA-K Marvin 26.1 7 2026-09-22 +57438 SMILE C\C=C1\C(C)C([O-])=N\C\1=C/C1=[NH+]/C(=C\c2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-22 +57438 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,27-14-,29-15- C33H36N4O6 -2 Marvin 26.1 7 2026-09-22 +57438 InChIKey CNEWLWMGPFUJPG-SEJZCTRTSA-L Marvin 26.1 7 2026-09-22 +57439 SMILE 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InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57446 InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +57447 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57447 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57447 InChIKey QQUFCXFFOZDXLA-GTYUHVKWSA-M Marvin 26.1 7 2026-09-22 +57448 SMILE CCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57448 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +57448 InChIKey WPLPEZUSILBTGP-LTNYKQEOSA-M Marvin 26.1 7 2026-09-22 +57449 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57449 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57449 InChIKey SGTUOBURCVMACZ-CIQDQOFUSA-M Marvin 26.1 7 2026-09-22 +57450 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57450 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57450 InChIKey JNUUNUQHXIOFDA-JGKLHWIESA-M Marvin 26.1 7 2026-09-22 +57451 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +57451 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +57451 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +57452 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +57452 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +57452 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +57453 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 +57453 InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 +57453 InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +57454 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +57454 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +57454 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-22 +57455 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +57455 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +57455 InChIKey MEANFMOQMXYMCT-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 +57456 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=[NH2+])C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H23N8O6 -1 Marvin 26.1 7 2026-09-22 +57456 InChI InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-1/t12-,13-/m0/s1 C20H23N8O6 -1 Marvin 26.1 7 2026-09-22 +57456 InChIKey YCWUVLPMLLBDCU-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +57457 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +57457 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +57457 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-22 +57459 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +57459 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14?,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +57459 InChIKey WTQYWNWRJNXDEG-VXUTWAGNSA-O Marvin 26.1 7 2026-09-22 +57460 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57460 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +57460 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-22 +57461 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57461 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +57461 InChIKey VNYSSYRCGWBHLG-AMOLWHMGSA-M Marvin 26.1 7 2026-09-22 +57462 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +57462 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +57462 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-22 +57463 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57463 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +57463 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-22 +57464 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-22 +57464 InChI InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O9P -2 Marvin 26.1 7 2026-09-22 +57464 InChIKey DCTLYFZHFGENCW-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +57466 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57466 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57466 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-22 +57467 SMILE CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57467 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57467 InChIKey PLWDMWAXENHPLY-PDBSFCERSA-M Marvin 26.1 7 2026-09-22 +57468 SMILE CCCCC\C=C/C\C=C/[C@H](O)[C@@H](O)CCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57468 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/p-1/b7-6-,13-10-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +57468 InChIKey NMONGVDUESEHOK-MPOZZNMKSA-M Marvin 26.1 7 2026-09-22 +57469 SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-22 +57469 InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-22 +57469 InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +57470 SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-22 +57470 InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-22 +57470 InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +57471 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +57471 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-22 +57471 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-22 +57472 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +57472 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +57472 InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-22 +57473 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +57473 InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +57473 InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-22 +57474 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +57474 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +57474 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-22 +57475 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +57475 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +57475 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +57476 SMILE [NH3+][C@@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57476 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57476 InChIKey UKAUYVFTDYCKQA-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +57477 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57477 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57477 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-22 +57478 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +57478 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +57478 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-22 +57479 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +57479 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +57479 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57482 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +57482 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +57482 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-22 +57483 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +57483 InChI InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +57483 InChIKey JDTUMPKOJBQPKX-GBNDHIKLSA-L Marvin 26.1 7 2026-09-22 +57484 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-22 +57484 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-22 +57484 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +57485 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +57485 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +57485 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +57486 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +57486 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +57486 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57487 SMILE CC(=NO)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-22 +57487 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1 C3H4NO3 -1 Marvin 26.1 7 2026-09-22 +57487 InChIKey MVGBKLTYYAYYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57488 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-22 +57488 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-22 +57488 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57490 SMILE CN(CC([O-])=O)C([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +57490 InChI InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +57490 InChIKey SREKYKXYSQMOIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57491 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +57491 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +57491 InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N Marvin 26.1 7 2026-09-22 +57492 SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-22 +57492 InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-22 +57492 InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57493 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +57493 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-22 +57493 InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-22 +57496 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-22 +57496 InChI InChI=1S/C7H6O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b2-1-,4-3+ C7H3O6 -3 Marvin 26.1 7 2026-09-22 +57496 InChIKey KJOVGYUGXHIVAY-BXTBVDPRSA-K Marvin 26.1 7 2026-09-22 +57498 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +57498 InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +57498 InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-22 +57499 SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +57499 InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +57499 InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57501 SMILE [NH3+][C@@H](CCC([O-])=O)C=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57501 InChI InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57501 InChIKey MPUUQNGXJSEWTF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57502 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-22 +57502 InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-22 +57502 InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-22 +57503 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15R2 0 Marvin 26.1 7 2026-09-22 +57504 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-22 +57504 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-22 +57504 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +57505 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-22 +57505 InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-22 +57505 InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +57506 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +57506 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +57506 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +57508 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-22 +57508 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-22 +57508 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-22 +57509 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +57509 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +57509 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +57510 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57510 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57510 InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-22 +57511 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-22 +57511 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-22 +57511 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-22 +57512 SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5R -2 Marvin 26.1 7 2026-09-22 +57513 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +57513 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +57513 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-22 +57516 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC([O-])=O)OC(C)(C)[C@@H]1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-22 +57516 InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-22 +57516 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-22 +57518 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-22 +57518 InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-22 +57518 InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-22 +57520 SMILE C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +57520 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +57520 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +57521 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57521 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57521 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-22 +57522 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-22 +57522 InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-22 +57522 InChIKey DUAVZCXHIINBQU-ILGMQVKHSA-N Marvin 26.1 7 2026-09-22 +57524 SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +57524 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +57524 InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +57526 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +57526 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +57526 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-22 +57527 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +57527 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +57527 InChIKey JAGVZTPGBCMIPN-GDJBGNAASA-L Marvin 26.1 7 2026-09-22 +57528 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +57528 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +57528 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57529 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@H]2O C24H31O8 -1 Marvin 26.1 7 2026-09-22 +57529 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +57529 InChIKey MUOHJTRCBBDUOW-FNUZHIFDSA-M Marvin 26.1 7 2026-09-22 +57531 SMILE [NH3+][C@@H](COS([O-])(=O)=O)C([O-])=O C3H6NO6S -1 Marvin 26.1 7 2026-09-22 +57531 InChI InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO6S -1 Marvin 26.1 7 2026-09-22 +57531 InChIKey LFZGUGJDVUUGLK-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +57533 SMILE CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +57533 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +57533 InChIKey OINNEUNVOZHBOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +57534 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7PR -2 Marvin 26.1 7 2026-09-22 +57535 SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +57535 InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +57535 InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +57536 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-22 +57536 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-22 +57536 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-22 +57537 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H14NO12PR -3 Marvin 26.1 7 2026-09-22 +57538 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1C([O-])=O C10H9N2O11P -4 Marvin 26.1 7 2026-09-22 +57538 InChI InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-4/t4-,6-,7-,8-/m1/s1 C10H9N2O11P -4 Marvin 26.1 7 2026-09-22 +57538 InChIKey KYOBSHFOBAOFBF-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +57539 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57539 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57539 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-22 +57540 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +57540 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +57540 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-22 +57541 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-22 +57541 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-22 +57541 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-22 +57542 SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4R -1 Marvin 26.1 7 2026-09-22 +57543 SMILE [NH3+][C@@H](CN1C=CC([O-])=NC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +57543 InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +57543 InChIKey FACUYWPMDKTVFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +57545 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +57545 InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +57545 InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57547 SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-22 +57547 InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-22 +57547 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-22 +57548 SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +57548 InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +57548 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57549 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +57549 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +57549 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-22 +57551 SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +57551 InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +57551 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +57552 SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-22 +57552 InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-22 +57552 InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57553 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +57553 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +57553 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-22 +57554 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +57554 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-22 +57554 InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-22 +57555 SMILE [NH3+][C@@H](CC(Cl)=C)C([O-])=O C5H8ClNO2 0 Marvin 26.1 7 2026-09-22 +57555 InChI InChI=1S/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m0/s1 C5H8ClNO2 0 Marvin 26.1 7 2026-09-22 +57555 InChIKey WLZNZXQYFWOBGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57556 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-22 +57556 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-22 +57556 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-22 +57557 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +57557 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +57557 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-22 +57558 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +57558 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-22 +57558 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-22 +57559 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57559 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57559 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-22 +57560 SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +57561 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +57561 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +57561 InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +57562 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +57562 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +57562 InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +57566 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +57566 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +57566 InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +57567 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(NC(CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-22 +57567 InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5?,6-,9-,10-,13-/m1/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-22 +57567 InChIKey OFBHPPMPBOJXRT-DPXQIYNJSA-J Marvin 26.1 7 2026-09-22 +57569 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +57569 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +57569 InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-22 +57575 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H17O8 -1 Marvin 26.1 7 2026-09-22 +57575 InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-22 +57575 InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-22 +57578 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +57578 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +57578 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57579 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57579 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57579 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-22 +57581 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +57581 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +57581 InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +57582 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +57582 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15?/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +57582 InChIKey UIVJXHWSIFBBCY-OZZQZGJZSA-L Marvin 26.1 7 2026-09-22 +57583 SMILE [O-]C(=O)C1=CC=CC(=O)C1=N C7H4NO3 -1 Marvin 26.1 7 2026-09-22 +57583 InChI InChI=1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/p-1 C7H4NO3 -1 Marvin 26.1 7 2026-09-22 +57583 InChIKey BQEPLNUEGNSUTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57584 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57584 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57584 InChIKey VFRROHXSMXFLSN-SLPGGIOYSA-L Marvin 26.1 7 2026-09-22 +57585 SMILE CC(C)=CCNc1ncn(CC[C@H]([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-22 +57585 InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22)/t10-/m0/s1 C14H20N6O2 0 Marvin 26.1 7 2026-09-22 +57585 InChIKey KGVAAXZLUAKZEO-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +57586 SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-22 +57586 InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-22 +57586 InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-22 +57589 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-22 +57589 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-22 +57589 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +57590 SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +57590 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +57590 InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +57592 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +57592 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +57592 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57593 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +57593 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +57593 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57594 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +57594 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +57594 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +57595 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +57595 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +57595 InChIKey HNDVDQJCIGZPNO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +57597 SMILE OC[C@@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +57597 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +57597 InChIKey AWUCVROLDVIAJX-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +57598 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-22 +57598 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-22 +57598 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57599 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O C7H11NO9PR -2 Marvin 26.1 7 2026-09-22 +57601 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-22 +57601 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +57601 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57603 SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-22 +57603 InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-22 +57603 InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57604 SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-22 +57604 InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-22 +57604 InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-22 +57605 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=O C10H11N5O5 0 Marvin 26.1 7 2026-09-22 +57605 InChI InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1 C10H11N5O5 0 Marvin 26.1 7 2026-09-22 +57605 InChIKey IBYWUFHJUDTSOC-SOVPELCUSA-N Marvin 26.1 7 2026-09-22 +57607 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H61NO15P -1 Marvin 26.1 7 2026-09-22 +57607 InChI InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 C35H61NO15P -1 Marvin 26.1 7 2026-09-22 +57607 InChIKey XGECXLDCKVMKRN-KPBLUZLMSA-M Marvin 26.1 7 2026-09-22 +57608 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +57608 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +57608 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-22 +57609 SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +57609 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +57609 InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +57610 SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +57610 InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +57610 InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +57612 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +57612 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +57612 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57618 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +57618 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +57618 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +57621 SMILE [O-]C(=O)CC(Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-22 +57621 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O4 -2 Marvin 26.1 7 2026-09-22 +57621 InChIKey GTOFKXZQQDSVFH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57623 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +57623 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +57623 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +57626 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C32H41O14 -1 Marvin 26.1 7 2026-09-22 +57626 InChI InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/p-1/t15-,16+,17+,19+,21-,22+,23-,24+,25-,27+,29+,30+,31-,32-/m1/s1 C32H41O14 -1 Marvin 26.1 7 2026-09-22 +57626 InChIKey FYIKIBQJAJRKQM-WNCNYDOCSA-M Marvin 26.1 7 2026-09-22 +57627 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57627 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57627 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-22 +57628 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +57628 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +57628 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57629 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57629 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57629 InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-22 +57630 SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57630 InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57630 InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57631 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57631 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14?,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57631 InChIKey LOULRGSWJAXPFN-RJJWCKLQSA-K Marvin 26.1 7 2026-09-22 +57632 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57632 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +57632 InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-22 +57634 SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57634 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57634 InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-22 +57635 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +57635 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +57635 InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-22 +57637 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +57637 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +57637 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57638 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57638 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-22 +57639 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +57639 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +57639 InChIKey FNEGJFDTWWXQES-QTWONPPNSA-M Marvin 26.1 7 2026-09-22 +57640 SMILE CC1=CC=CC(O)C1(O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-22 +57640 InChI InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C8H9O4 -1 Marvin 26.1 7 2026-09-22 +57640 InChIKey LHEBXDITPBTHSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57641 SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +57641 InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +57641 InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57642 SMILE OCC(=O)COP([O-])([O-])=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +57642 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +57642 InChIKey GNGACRATGGDKBX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57643 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H18NO8PR2 0 Marvin 26.1 7 2026-09-22 +57644 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-22 +57644 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-22 +57644 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-22 +57646 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26R -1 Marvin 26.1 7 2026-09-22 +57647 SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-22 +57647 InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-22 +57647 InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57649 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57649 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +57649 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-22 +57653 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +57653 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +57653 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-22 +57654 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +57654 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-22 +57654 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-22 +57655 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +57655 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +57655 InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-22 +57656 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-22 +57656 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-22 +57656 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-22 +57657 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-22 +57657 InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-22 +57657 InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-22 +57658 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +57660 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57660 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57660 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-22 +57661 SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +57661 InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +57661 InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +57662 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +57662 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +57662 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +57664 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +57664 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +57664 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57665 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +57665 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +57665 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-22 +57666 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](NC([*])=O)C=O C7H11NO9PR -2 Marvin 26.1 7 2026-09-22 +57667 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-22 +57667 InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-22 +57667 InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-22 +57668 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +57668 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +57668 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-22 +57670 SMILE [O-]C(=O)CNC([*])=O C3H3NO3R -1 Marvin 26.1 7 2026-09-22 +57671 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +57671 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-22 +57671 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-22 +57672 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-22 +57672 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +57672 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-22 +57673 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +57673 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +57673 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +57674 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6PR -2 Marvin 26.1 7 2026-09-22 +57676 SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-22 +57676 InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-22 +57676 InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57677 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C23H39O6P -2 Marvin 26.1 7 2026-09-22 +57677 InChI InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C23H39O6P -2 Marvin 26.1 7 2026-09-22 +57677 InChIKey BJLPWUCPFAJINB-UAQSTNRTSA-L Marvin 26.1 7 2026-09-22 +57678 SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-22 +57678 InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-22 +57678 InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57679 SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-22 +57679 InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-22 +57679 InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5768 SMILE C\C1=C/CC(C)(C)\C=C\C\C(C)=C\CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +5768 InChI InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ C15H24 0 Marvin 26.1 7 2026-09-22 +5768 InChIKey FAMPSKZZVDUYOS-HRGUGZIWSA-N Marvin 26.1 7 2026-09-22 +57680 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-22 +57680 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-22 +57680 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +57681 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +57681 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +57681 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +57682 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +57682 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +57682 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-22 +57684 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57684 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57684 InChIKey HXXFSFRBOHSIMQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-22 +57685 SMILE OC[C@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +57685 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +57685 InChIKey AWUCVROLDVIAJX-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +57688 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-22 +57688 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-22 +57688 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +57689 SMILE [NH3+]C([*])([*])C([O-])=O C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +57690 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57690 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57690 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +57691 SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3R 0 Marvin 26.1 7 2026-09-22 +57692 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-22 +57692 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-22 +57692 InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-22 +57693 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57693 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57693 InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-22 +57694 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +57694 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +57694 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57695 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +57695 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +57695 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-22 +57697 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +57697 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +57697 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-22 +57698 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-22 +57698 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-22 +57698 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-22 +57699 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-22 +57699 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-22 +57699 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-22 +57700 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +57700 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +57700 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57701 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-22 +57701 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-22 +57701 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-22 +57702 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +57702 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +57702 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +57703 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +57703 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +57703 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57705 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +57705 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +57705 InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-22 +57706 SMILE [O-]C(=O)CCC=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +57706 InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +57706 InChIKey UIUJIQZEACWQSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57708 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-22 +57708 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-22 +57708 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57710 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-22 +57710 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-22 +57710 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57711 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +57711 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +57711 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-22 +57712 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-22 +57712 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-22 +57712 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57713 SMILE [O-]C(=O)\C=C/C(/C=C\C([O-])=O)=CC([O-])=O C9H5O6 -3 Marvin 26.1 7 2026-09-22 +57713 InChI InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2- C9H5O6 -3 Marvin 26.1 7 2026-09-22 +57713 InChIKey WKDXBDTUVVLFQV-CCAGOZQPSA-K Marvin 26.1 7 2026-09-22 +57716 SMILE CC(=O)OCC[C@H]([NH3+])C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-22 +57716 InChI InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-22 +57716 InChIKey FCXZBWSIAGGPCB-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +57719 SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +57719 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +57719 InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +57720 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57720 InChI InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57720 InChIKey YXJDFQJKERBOBM-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +57721 SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +57721 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +57721 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +57722 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-22 +57722 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-22 +57722 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-22 +57723 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +57723 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +57723 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-22 +57726 SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +57726 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +57726 InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +57727 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +57727 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24-,25+,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +57727 InChIKey RGBIJPWAWLXPOC-XUJYPJAKSA-E Marvin 26.1 7 2026-09-22 +57728 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-22 +57728 InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-22 +57728 InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-22 +57729 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-22 +57729 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-22 +57729 InChIKey MPDGHEJMBKOTSU-GBWCSKBLSA-M Marvin 26.1 7 2026-09-22 +57730 SMILE Oc1ccc(cc1O)[N+]([O-])=O C6H5NO4 0 Marvin 26.1 7 2026-09-22 +57730 InChI InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H C6H5NO4 0 Marvin 26.1 7 2026-09-22 +57730 InChIKey XJNPNXSISMKQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57731 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +57731 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +57731 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +57733 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57733 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57733 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-22 +57734 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57734 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57734 InChIKey HXXFSFRBOHSIMQ-ZOSDKUOISA-L Marvin 26.1 7 2026-09-22 +57735 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +57735 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +57735 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57737 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57737 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57737 InChIKey FNZLKVNUWIIPSJ-RFZPGFLSSA-L Marvin 26.1 7 2026-09-22 +57738 SMILE CC([*])C(O)=O C3H5O2R 0 Marvin 26.1 7 2026-09-22 +57740 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +57740 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +57740 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +57741 SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +57741 InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +57741 InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57742 SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +57742 InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +57742 InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57743 SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +57743 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +57743 InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57744 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +57744 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +57744 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-22 +57745 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +57745 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +57745 InChIKey AOMLMYXPXUTBQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57746 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +57746 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +57746 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +57747 SMILE [NH3+][C@@H](Cn1cccn1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +57747 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)4-9-3-1-2-8-9/h1-3,5H,4,7H2,(H,10,11)/t5-/m0/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +57747 InChIKey PIGOPELHGLPKLL-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +57752 SMILE O[C@@H](Cc1cnc[nH]1)C([O-])=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +57752 InChI InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1/t5-/m0/s1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +57752 InChIKey ACZFBYCNAVEFLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +57753 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +57753 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +57753 InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-22 +57754 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-22 +57754 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14+,16-/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-22 +57754 InChIKey CWVRJTMFETXNAD-NXLLHMKUSA-M Marvin 26.1 7 2026-09-22 +57755 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57755 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57755 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +57756 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +57756 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +57756 InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-22 +57757 SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57757 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57757 InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-22 +57758 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +57758 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +57758 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +57760 SMILE CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-22 +57760 InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,23+,26+,27-,28-,29+,30+/m0/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-22 +57760 InChIKey QGWDYPREORDRIT-LPXJIFNVSA-M Marvin 26.1 7 2026-09-22 +57761 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +57761 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +57761 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57762 SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +57762 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +57762 InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57763 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-22 +57763 InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-22 +57763 InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-22 +57764 SMILE CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-22 +57764 InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-22 +57764 InChIKey QIIZYFWCULOBMW-GBNDHIKLSA-L Marvin 26.1 7 2026-09-22 +57766 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +57766 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +57766 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57767 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +57767 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +57767 InChIKey ARBDURHEPGRPSR-GEADQAOESA-J Marvin 26.1 7 2026-09-22 +57768 SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-22 +57768 InChI InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/p-1/b6-3+/t12-,13-,15-/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +57768 InChIKey GVECSFFLZYNEBO-PDXJTRCTSA-M Marvin 26.1 7 2026-09-22 +57769 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +57769 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +57769 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-22 +57770 SMILE Oc1ccc(\C=C\C([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-22 +57770 InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-22 +57770 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +57772 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +57772 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +57772 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +57773 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +57773 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +57773 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +57774 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +57774 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +57774 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57775 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-22 +57775 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-22 +57775 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57776 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +57776 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +57776 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-22 +57777 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-22 +57777 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-22 +57777 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57779 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +57779 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +57779 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +57781 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +57781 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +57781 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57782 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-22 +57782 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-22 +57782 InChIKey JOVLCJDINAUYJW-VWUMJDOOSA-M Marvin 26.1 7 2026-09-22 +57783 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +57783 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +57783 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-22 +57787 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +57787 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +57787 InChIKey BWVNOTYEDMJNDA-TWBNDLJKSA-O Marvin 26.1 7 2026-09-22 +57790 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-22 +57790 InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1/t19-,21- C24H30NO4 1 Marvin 26.1 7 2026-09-22 +57790 InChIKey LPWHBGUXJFSETQ-XUTJKUGGSA-O Marvin 26.1 7 2026-09-22 +57791 SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +57791 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +57791 InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-22 +57792 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +57792 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +57792 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-22 +57795 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +57797 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +57797 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +57797 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-22 +57798 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57798 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +57798 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-22 +57799 SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +57799 InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +57799 InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57800 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-22 +57800 InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-22 +57800 InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-22 +57801 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-22 +57801 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-22 +57801 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +57803 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-22 +57803 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-22 +57803 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +57804 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +57804 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +57804 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57805 SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +57805 InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +57805 InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +57808 SMILE [NH3+]C(CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-22 +57808 InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2 C20H11N3O8 -2 Marvin 26.1 7 2026-09-22 +57808 InChIKey QLAHWTNCEYYDRR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57809 SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-22 +57809 InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-22 +57809 InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +57811 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-22 +57811 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-22 +57811 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +57812 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-22 +57812 InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-22 +57812 InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-22 +57814 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-22 +57814 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-22 +57814 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57817 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-22 +57817 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-22 +57817 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-22 +57818 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C31H43N6O16P -2 Marvin 26.1 7 2026-09-22 +57818 InChI InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H7,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-22 +57818 InChIKey RSUNJXJDNOCURF-CAFBYHECSA-L Marvin 26.1 7 2026-09-22 +57820 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-22 +57820 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-22 +57820 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +57822 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +57822 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +57822 InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +57823 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +57823 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +57823 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-22 +57824 SMILE OC(=[NH+]C([O-])=N)C([O-])=O C3H3N2O4 -1 Marvin 26.1 7 2026-09-22 +57824 InChI InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C3H3N2O4 -1 Marvin 26.1 7 2026-09-22 +57824 InChIKey UWBHMRBRLOJJAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57825 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +57825 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +57825 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57826 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +57826 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-22 +57826 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57828 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57828 InChI InChI=1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +57828 InChIKey RIOZVCDMYGAYCJ-HSUXUTPPSA-L Marvin 26.1 7 2026-09-22 +57829 SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57829 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +57829 InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +57830 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-22 +57830 InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-22 +57830 InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-22 +57831 SMILE OCC1COP([O-])(=O)O1 C3H6O5P -1 Marvin 26.1 7 2026-09-22 +57831 InChI InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 C3H6O5P -1 Marvin 26.1 7 2026-09-22 +57831 InChIKey PXLGNXWMKNZOAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57832 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H32NO18R2 -1 Marvin 26.1 7 2026-09-22 +57833 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +57833 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +57833 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57834 SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-22 +57834 InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-22 +57834 InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +57835 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-22 +57835 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-22 +57835 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +57836 SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4R2 -7 Marvin 26.1 7 2026-09-22 +57838 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +57838 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +57838 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57839 SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57839 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57839 InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-22 +57840 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-22 +57840 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-22 +57840 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57841 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +57841 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +57841 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57842 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +57842 InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +57842 InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-22 +57843 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +57843 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +57843 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +57844 SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +57844 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +57844 InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57845 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-22 +57845 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-22 +57845 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +57846 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +57846 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +57846 InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-22 +57848 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-22 +57848 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-22 +57848 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +57849 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +57849 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +57849 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +57850 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +57850 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +57850 InChIKey DLGJWSVWTWEWBJ-ZTVLJYEESA-L Marvin 26.1 7 2026-09-22 +57851 SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-22 +57851 InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-22 +57851 InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-22 +57853 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +57853 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +57853 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57854 SMILE NC(=[NH2+])NCCCC=O C5H12N3O 1 Marvin 26.1 7 2026-09-22 +57854 InChI InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)/p+1 C5H12N3O 1 Marvin 26.1 7 2026-09-22 +57854 InChIKey VCOFTLCIPLEZKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57856 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +57856 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +57856 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-22 +57857 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-22 +57857 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-22 +57857 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57858 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +57858 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-22 +57858 InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-22 +57859 SMILE Oc1cc(nc(O)c1C=CC(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-22 +57859 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H5NO7 -2 Marvin 26.1 7 2026-09-22 +57859 InChIKey ATWKTZAAIUROID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57865 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +57865 InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +57865 InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +57866 SMILE CSCCC[NH3+] C4H12NS 1 Marvin 26.1 7 2026-09-22 +57866 InChI InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3/p+1 C4H12NS 1 Marvin 26.1 7 2026-09-22 +57866 InChIKey KKYSBGWCYXYOHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57867 SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6PR2 -2 Marvin 26.1 7 2026-09-22 +57868 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-22 +57868 InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-22 +57868 InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-22 +57869 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +57869 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +57869 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-22 +57870 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +57870 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +57870 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-22 +57871 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57871 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57871 InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-22 +57872 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +57872 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-22 +57872 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-22 +57873 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +57873 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +57873 InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +57875 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7PR 0 Marvin 26.1 7 2026-09-22 +57876 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +57876 InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +57876 InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +57877 SMILE CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +57877 InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +57877 InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-22 +57878 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +57878 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +57878 InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-22 +57879 SMILE [NH3+][C@@H](CC(=C)C(O)=N)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +57879 InChI InChI=1S/C6H10N2O3/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H2,8,9)(H,10,11)/t4-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +57879 InChIKey CEVQXWMPODOBRM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +57880 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13PR2 -1 Marvin 26.1 7 2026-09-22 +57882 SMILE [NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +57882 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5+/m1/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +57882 InChIKey WLPXLNNUXMDSPG-UHNVWZDZSA-M Marvin 26.1 7 2026-09-22 +57883 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +57883 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +57883 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57885 SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +57885 InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +57885 InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57886 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-22 +57886 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-22 +57886 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +57887 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-22 +57887 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +57887 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57888 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +57888 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +57888 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57889 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +57889 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +57889 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +57890 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +57890 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +57890 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +57891 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +57891 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +57891 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +57893 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +57893 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +57893 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +57894 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +57894 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +57894 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-22 +57895 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57895 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +57895 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-22 +57896 SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-22 +57896 InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-22 +57896 InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57897 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +57897 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +57897 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-22 +57899 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +57899 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +57899 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-22 +57901 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +57901 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +57901 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-22 +57902 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-22 +57902 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-22 +57902 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57903 SMILE O[C@H]1[C@@H](O)C(O[C@@H]1COP([O-])([O-])=O)n1c[nH+]c(CC([O-])=O)c1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-22 +57903 InChI InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-2/t6-,8-,9-,10?/m1/s1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-22 +57903 InChIKey RDQUQBHPMYFYMX-XIWVQZPPSA-L Marvin 26.1 7 2026-09-22 +57905 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-22 +57905 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-22 +57905 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-22 +57906 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-22 +57906 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-22 +57906 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-22 +57907 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +57907 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +57907 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-22 +57908 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +57908 InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +57908 InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +57909 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-22 +57909 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)16(36-37(29,30)31)13(28)18(32-6)35-15-5(21)1-4(20)14(12(15)27)34-17-11(26)8(22)9(24)7(3-23)33-17/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16+,17-,18-/m1/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-22 +57909 InChIKey BYGWYFIZOSNIDM-CAFUKSGOSA-P Marvin 26.1 7 2026-09-22 +57912 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +57912 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +57912 InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +57915 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +57915 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5+/m1/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +57915 InChIKey WQXXXVRAFAKQJM-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +57916 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-22 +57916 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-22 +57916 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-22 +57917 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-22 +57917 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-22 +57917 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57918 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-22 +57918 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-22 +57918 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-22 +57919 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +57919 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +57919 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-22 +57920 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-22 +57920 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-22 +57920 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +57921 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4R2 1 Marvin 26.1 7 2026-09-22 +57922 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H30N5O18P -6 Marvin 26.1 7 2026-09-22 +57922 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H30N5O18P -6 Marvin 26.1 7 2026-09-22 +57922 InChIKey XXFFZHQKSZLLIT-NALJQGANSA-H Marvin 26.1 7 2026-09-22 +57923 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +57924 SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-22 +57924 InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-22 +57924 InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +57925 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +57925 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +57925 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +57926 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57926 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +57926 InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +57927 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-22 +57927 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-22 +57927 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57928 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +57928 InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +57928 InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57929 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +57929 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +57929 InChIKey DDJWTKQJOKVHBW-NZSRVPFOSA-O Marvin 26.1 7 2026-09-22 +57930 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2R -2 Marvin 26.1 7 2026-09-22 +57932 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +57932 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +57932 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +57933 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-22 +57933 InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-22 +57933 InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-22 +57934 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-22 +57934 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-22 +57934 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-22 +57935 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +57935 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +57935 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57936 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-22 +57936 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-22 +57936 InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +57938 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57938 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +57938 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +57939 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-22 +57939 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-22 +57939 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-22 +57940 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-22 +57940 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-22 +57940 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57945 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +57945 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +57945 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-22 +57946 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +57946 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +57946 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57947 SMILE CN(CC([O-])=O)C(N)=[NH2+] C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +57947 InChI InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +57947 InChIKey CVSVTCORWBXHQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57948 SMILE [O-]C(=O)[C@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +57948 InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m1/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +57948 InChIKey ODHCTXKNWHHXJC-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +57949 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +57949 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +57949 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-22 +57951 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +57951 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +57951 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +57955 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +57955 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +57955 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-22 +57956 SMILE [NH3+]C(CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +57956 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-22 +57956 InChIKey JYPHNHPXFNEZBR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57957 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +57957 InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +57957 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-22 +57958 SMILE OCC(=O)[C@@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +57958 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +57958 InChIKey SCSGVVIUUUPOOJ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +57959 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +57959 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +57959 InChIKey YGPSJZOEDVAXAB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +57962 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +57962 InChI InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +57962 InChIKey BTIWPBKNTZFNRI-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +57963 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +57963 InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +57963 InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-22 +57964 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57964 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +57964 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-22 +57965 SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +57965 InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +57965 InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-22 +57966 SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57966 InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57966 InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +57967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +57967 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +57967 InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-22 +57969 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +57969 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +57969 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57970 SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +57971 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +57971 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +57971 InChIKey GRRNUXAQVGOGFE-NZSRVPFOSA-Q Marvin 26.1 7 2026-09-22 +57972 SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57972 InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-22 +57972 InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +57973 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-22 +57973 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-22 +57973 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-22 +57975 SMILE Cc1ncc(C[n+]2cccc(CCO)c2C)c(O)n1 C14H18N3O2 1 Marvin 26.1 7 2026-09-22 +57975 InChI InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1 C14H18N3O2 1 Marvin 26.1 7 2026-09-22 +57975 InChIKey PINBHFPAOLBYDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57976 SMILE [O-]C(=O)CC1=C(CC(=O)O1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +57976 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1-2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +57976 InChIKey CHCRRBVCDXDGLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57977 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +57977 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +57977 InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-22 +57978 SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-22 +57978 InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-22 +57978 InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57979 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +57979 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +57979 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57980 SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-22 +57980 InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-22 +57980 InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +57981 SMILE [NH3+][C@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-22 +57981 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +57981 InChIKey COLNVLDHVKWLRT-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +57985 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +57985 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +57985 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-22 +57986 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-22 +57986 InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-22 +57986 InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-22 +57987 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +57987 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-22 +57987 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +57989 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57989 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57989 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-22 +57990 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57990 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +57990 InChIKey WPAMZTWLKIDIOP-WVZVXSGGSA-M Marvin 26.1 7 2026-09-22 +57991 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +57991 InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +57991 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-22 +57992 SMILE [O-]C(=O)COC(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +57992 InChI InChI=1S/C6H8O7/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-22 +57992 InChIKey CIOXZGOUEYHNBF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +57993 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57993 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +57993 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +57994 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +57994 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +57994 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +57995 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +57995 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +57995 InChIKey NTXGVHCCXVHYCL-RDQGWRCRSA-K Marvin 26.1 7 2026-09-22 +57996 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +57996 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +57996 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +57997 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17PR2 0 Marvin 26.1 7 2026-09-22 +57999 SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-22 +57999 InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-22 +57999 InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58000 SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +58000 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +58000 InChIKey ZDXPYRJPNDTMRX-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +58001 SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +58002 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +58002 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +58002 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +58003 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +58003 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +58003 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +58004 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +58004 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +58004 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-22 +58005 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-22 +58005 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-22 +58005 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +58006 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +58006 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +58006 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +58007 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +58007 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +58007 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +58008 SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +58008 InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +58008 InChIKey XONDRGRALZTVKD-ZMIZWQJLSA-M Marvin 26.1 7 2026-09-22 +58009 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +58009 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +58009 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +58010 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +58010 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +58010 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +58011 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +58011 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +58011 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-22 +58012 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +58012 InChI InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +58012 InChIKey HXLWDALZXJIPSY-LPIRWUFSSA-O Marvin 26.1 7 2026-09-22 +58013 SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-22 +58013 InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-22 +58013 InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-22 +58014 SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6PR -2 Marvin 26.1 7 2026-09-22 +58015 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +58015 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +58015 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58016 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +58016 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +58016 InChIKey LXQDZCCPYLOHOJ-CDRYSYESSA-O Marvin 26.1 7 2026-09-22 +58017 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-22 +58017 InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-22 +58017 InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-22 +58018 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-22 +58018 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-22 +58018 InChIKey RMPHWTMYCVTPKB-QZQIFXBMSA-K Marvin 26.1 7 2026-09-22 +58021 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +58021 InChI InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +58021 InChIKey QQGLQYQXUKHWPX-RFEZBLSLSA-M Marvin 26.1 7 2026-09-22 +58022 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +58022 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +58022 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58023 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +58023 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +58023 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58024 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-22 +58024 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-22 +58024 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-22 +58025 SMILE [NH3+]CC(O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +58025 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +58025 InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58026 SMILE Oc1cccc2C(=O)C=C([O-])C(=O)c12 C10H5O4 -1 Marvin 26.1 7 2026-09-22 +58026 InChI InChI=1S/C10H6O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11,13H/p-1 C10H5O4 -1 Marvin 26.1 7 2026-09-22 +58026 InChIKey VYGYXAIGQZWAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58028 SMILE O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](OCC(CO[*])OC([*])=O)[C@@H]1O C22H35O22R2S -1 Marvin 26.1 7 2026-09-22 +58029 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-22 +58029 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-22 +58029 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58030 SMILE O\C(=C/C=C(/CC([O-])=O)C=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +58030 InChI InChI=1S/C8H8O6/c9-4-5(3-7(11)12)1-2-6(10)8(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)/p-2/b5-1-,6-2- C8H6O6 -2 Marvin 26.1 7 2026-09-22 +58030 InChIKey NLXIEJRQAIHYPN-IOBHVTPZSA-L Marvin 26.1 7 2026-09-22 +58032 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +58032 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +58032 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-22 +58033 SMILE [O-]C(=O)COP([O-])([O-])=O C2H2O6P -3 Marvin 26.1 7 2026-09-22 +58033 InChI InChI=1S/C2H5O6P/c3-2(4)1-8-9(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-3 C2H2O6P -3 Marvin 26.1 7 2026-09-22 +58033 InChIKey ASCFNMCAHFUBCO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58034 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11R9 -1 Marvin 26.1 7 2026-09-22 +58035 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +58035 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +58035 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-22 +58037 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-22 +58037 InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-22 +58037 InChIKey NVZJDPXVSWFFJJ-YXDKPKCJSA-N Marvin 26.1 7 2026-09-22 +58038 SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +58038 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +58038 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +58039 SMILE C[NH2+]CCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-22 +58039 InChI InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-22 +58039 InChIKey RMIVMBYMDISYFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58040 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-22 +58040 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +58040 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58042 SMILE COP([O-])(=O)OCCNC(N)=[NH2+] C4H12N3O4P 0 Marvin 26.1 7 2026-09-22 +58042 InChI InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) C4H12N3O4P 0 Marvin 26.1 7 2026-09-22 +58042 InChIKey PTALSLHNZQRENZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58043 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +58044 SMILE Oc1ccc(O)c(c1)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-22 +58044 InChI InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-22 +58044 InChIKey WXTMDXOMEHJXQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58045 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +58045 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +58045 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +58046 SMILE [O-]c1c(Br)cc(cc1Br)C#N C7H2Br2NO -1 Marvin 26.1 7 2026-09-22 +58046 InChI InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2Br2NO -1 Marvin 26.1 7 2026-09-22 +58046 InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58048 SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +58048 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +58048 InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +58051 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-22 +58051 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-22 +58051 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58052 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +58052 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +58052 InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-22 +58053 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +58053 InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +58053 InChIKey GRSZFWQUAKGDAV-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +58055 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-22 +58055 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-22 +58055 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58056 SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +58056 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +58056 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58057 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +58057 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +58057 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-22 +58058 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +58058 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +58058 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-22 +58059 SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-22 +58059 InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-22 +58059 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +58061 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +58061 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +58061 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-22 +58064 SMILE NC(=[NH2+])NCCS([O-])(=O)=O C3H9N3O3S 0 Marvin 26.1 7 2026-09-22 +58064 InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C3H9N3O3S 0 Marvin 26.1 7 2026-09-22 +58064 InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58066 SMILE [NH3+][C@@H](CCC=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58066 InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58066 InChIKey KABXUUFDPUOJMW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58067 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-22 +58067 InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-22 +58067 InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-22 +58069 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-22 +58069 InChI InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-22 +58069 InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +58071 SMILE CCCCC(CC)COC(=O)c1ccccc1C([O-])=O C16H21O4 -1 Marvin 26.1 7 2026-09-22 +58071 InChI InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-22 +58071 InChIKey DJDSLBVSSOQSLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58074 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-22 +58074 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-22 +58074 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-22 +58075 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-22 +58075 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-22 +58075 InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58077 SMILE [NH3+]C(CCC([O-])=NC(CSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-22 +58077 InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-22 +58077 InChIKey GOZJYXJJQVGDOJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +58079 SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-22 +58079 InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-22 +58079 InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58080 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-22 +58080 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-22 +58080 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-22 +58081 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-22 +58081 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10+,11+,12-,15?/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-22 +58081 InChIKey WNUWWHMCMPDGLG-PCKFEYPISA-J Marvin 26.1 7 2026-09-22 +58082 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +58082 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +58082 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-22 +58083 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +58083 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +58083 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58085 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-22 +58085 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-22 +58085 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-22 +58087 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +58087 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +58087 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +58088 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +58090 SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-22 +58090 InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-22 +58090 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +58091 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +58091 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +58091 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-22 +58092 SMILE CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O C4H8N3O5P -2 Marvin 26.1 7 2026-09-22 +58092 InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2 C4H8N3O5P -2 Marvin 26.1 7 2026-09-22 +58092 InChIKey DRBBFCLWYRJSJZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58093 SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-22 +58093 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-22 +58093 InChIKey QJPWUUJVYOJNMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58095 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-22 +58095 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +58095 InChIKey COLNVLDHVKWLRT-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +58097 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +58097 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +58097 InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-22 +58098 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +58098 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +58098 InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-22 +58100 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +58100 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +58100 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +58101 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-22 +58101 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-22 +58101 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +58102 SMILE O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](NS([O-])(=O)=O)C=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +58102 InChI InChI=1S/C6H13NO11S2/c8-1-3(7-19(12,13)14)5(10)6(11)4(9)2-18-20(15,16)17/h1,3-7,9-11H,2H2,(H,12,13,14)(H,15,16,17)/p-2/t3-,4+,5+,6+/m0/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +58102 InChIKey BQSMUQUKNCGJCT-SLPGGIOYSA-L Marvin 26.1 7 2026-09-22 +58103 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +58103 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +58103 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-22 +58105 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-22 +58105 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-22 +58105 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +58111 SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3R 0 Marvin 26.1 7 2026-09-22 +58112 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-22 +58112 InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20)/t13-,14- C17H23NO4 0 Marvin 26.1 7 2026-09-22 +58112 InChIKey FHRSHSOEWXUORL-HDJSIYSDSA-N Marvin 26.1 7 2026-09-22 +58113 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 +58113 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +58113 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58114 SMILE [O-]C(=O)\C=C/C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-22 +58114 InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1- C7H3O6 -3 Marvin 26.1 7 2026-09-22 +58114 InChIKey SLUDRBHRUDRZJZ-IWQZZHSRSA-K Marvin 26.1 7 2026-09-22 +58115 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +58115 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +58115 InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +58116 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +58116 InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +58116 InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-22 +58117 SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +58117 InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +58117 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +58118 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +58118 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +58118 InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-22 +58119 SMILE NC(=[NH2+])NCCCCNP(O)([O-])=O C5H15N4O3P 0 Marvin 26.1 7 2026-09-22 +58119 InChI InChI=1S/C5H15N4O3P/c6-5(7)8-3-1-2-4-9-13(10,11)12/h1-4H2,(H4,6,7,8)(H3,9,10,11,12) C5H15N4O3P 0 Marvin 26.1 7 2026-09-22 +58119 InChIKey UYYDRBKHPQBWOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58121 SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58121 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58121 InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +58122 SMILE CC(=O)N(O)CCCC[C@H]([NH3+])C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +58122 InChI InChI=1S/C8H16N2O4/c1-6(11)10(14)5-3-2-4-7(9)8(12)13/h7,14H,2-5,9H2,1H3,(H,12,13)/t7-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +58122 InChIKey YXKGOSZASIKYPU-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +58123 SMILE O[C@@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +58124 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +58124 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27?/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +58124 InChIKey RQTTXGQDIROLTQ-FLJXCGGLSA-L Marvin 26.1 7 2026-09-22 +58125 SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +58125 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +58125 InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +58126 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +58126 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +58126 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58127 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +58127 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15?/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +58127 InChIKey JAGVZTPGBCMIPN-ZQVROCHNSA-L Marvin 26.1 7 2026-09-22 +58128 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +58128 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +58128 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58130 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-22 +58130 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-22 +58130 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-22 +58131 SMILE CC(C)C(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-22 +58131 InChI InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-22 +58131 InChIKey NFNSOHPYYIZPLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58132 SMILE [NH3+][C@@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +58132 InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +58132 InChIKey ASBJGPTTYPEMLP-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +58133 SMILE [O-]C(=O)C(=O)Cc1cnc[nH]1 C6H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58133 InChI InChI=1S/C6H6N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3H,1H2,(H,7,8)(H,10,11)/p-1 C6H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58133 InChIKey JEJNWEREQWMOHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58135 SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +58135 InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +58135 InChIKey QZXWGGGNYORFOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58136 SMILE [O-]C(=O)C(=O)CCC=O C5H5O4 -1 Marvin 26.1 7 2026-09-22 +58136 InChI InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-22 +58136 InChIKey VHKNBDIQDAXGBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58137 SMILE Oc1ccc(C([O-])=O)c(C([O-])=O)c1O C8H4O6 -2 Marvin 26.1 7 2026-09-22 +58137 InChI InChI=1S/C8H6O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-22 +58137 InChIKey QXGJCWSBOZXWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58138 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)c(O)c1 C13H19N2O3 1 Marvin 26.1 7 2026-09-22 +58138 InChI InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/p+1/b6-4+ C13H19N2O3 1 Marvin 26.1 7 2026-09-22 +58138 InChIKey KTZNZCYTXQYEHT-GQCTYLIASA-O Marvin 26.1 7 2026-09-22 +58139 SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +58139 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-22 +58139 InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-22 +58140 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +58140 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +58140 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-22 +58141 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +58141 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +58141 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-22 +58142 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +58142 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-22 +58142 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-22 +58143 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58143 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58143 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-22 +58144 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +58144 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +58144 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +58145 SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-22 +58145 InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-22 +58145 InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58146 SMILE CC(O)(CCOP([O-])([O-])=O)CC([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-22 +58146 InChI InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-22 +58146 InChIKey OKZYCXHTTZZYSK-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-22 +58147 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +58147 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +58147 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58148 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-22 +58148 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-22 +58148 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58149 SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +58149 InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +58149 InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58150 SMILE O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O C12H18NO17S2 -3 Marvin 26.1 7 2026-09-22 +58150 InChI InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1 C12H18NO17S2 -3 Marvin 26.1 7 2026-09-22 +58150 InChIKey CRPMVGCTWVCEFA-STDISIGGSA-K Marvin 26.1 7 2026-09-22 +58151 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +58151 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23-,24+,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +58151 InChIKey CKRUWFDORAQSRC-QYOOZWMWSA-G Marvin 26.1 7 2026-09-22 +58152 SMILE Oc1ccc(\C=C/C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +58152 InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-22 +58152 InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-22 +58154 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +58154 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +58154 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +58155 SMILE C[NH2+]CCc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +58155 InChI InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +58155 InChIKey AXVZFRBSCNEKPQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58157 SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-22 +58157 InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-22 +58157 InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-22 +58158 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +58158 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +58158 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58159 SMILE Oc1ncc(C([O-])=O)c(O)n1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +58159 InChI InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +58159 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58161 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +58161 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +58161 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +58164 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +58164 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +58164 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-22 +58165 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +58165 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +58165 InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +58166 SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +58166 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +58166 InChIKey PUBYMNIINUUJLL-JOCQNMFKSA-K Marvin 26.1 7 2026-09-22 +58168 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7PR 0 Marvin 26.1 7 2026-09-22 +58169 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +58169 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +58169 InChIKey PLJAVYDLNJODGD-XIBIAKPJSA-L Marvin 26.1 7 2026-09-22 +58170 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +58170 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +58170 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-22 +58171 SMILE Oc1ccc2c(O)cc(nc2c1O)C([O-])=O C10H6NO5 -1 Marvin 26.1 7 2026-09-22 +58171 InChI InChI=1S/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-22 +58171 InChIKey TYPRWJJYCBNAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58173 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=O)C([O-])=O C8H12N2O5S -2 Marvin 26.1 7 2026-09-22 +58173 InChI InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5S -2 Marvin 26.1 7 2026-09-22 +58173 InChIKey RITKHVBHSGLULN-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +58174 SMILE [O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +58174 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-22 +58174 InChIKey BJYPZFUWWJSAKC-ARJAWSKDSA-K Marvin 26.1 7 2026-09-22 +58175 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58175 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58175 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +58176 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +58176 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +58176 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58177 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-22 +58177 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +58177 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-22 +58178 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +58179 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +58179 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +58179 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-22 +58180 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +58180 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +58180 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-22 +58181 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-22 +58181 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-22 +58181 InChIKey GVRIYIMNJGULCZ-ZMKUSUEASA-M Marvin 26.1 7 2026-09-22 +58182 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +58182 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +58182 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +58183 SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58183 InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58183 InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58184 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-22 +58184 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-22 +58184 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-22 +58185 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-22 +58185 InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +58185 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-22 +58186 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +58186 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2+,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +58186 InChIKey AIQDYKMWENWVQJ-DTEWXJGMSA-K Marvin 26.1 7 2026-09-22 +58189 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +58189 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +58189 InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +58190 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +58190 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +58190 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58191 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +58192 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-22 +58192 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-22 +58192 InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-22 +58193 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +58193 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +58193 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-22 +58194 SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-22 +58194 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +58194 InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58195 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +58195 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +58195 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-22 +58196 SMILE [NH3+][C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +58196 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +58196 InChIKey YYLQUHNPNCGKJQ-NHYDCYSISA-M Marvin 26.1 7 2026-09-22 +58199 SMILE [NH3+][C@@H](CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +58199 InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +58199 InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +58200 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +58200 InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +58200 InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58201 SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-22 +58201 InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-22 +58201 InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-22 +58202 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +58202 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +58202 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +58203 SMILE [O-]C(=O)c1ccccc1C=O C8H5O3 -1 Marvin 26.1 7 2026-09-22 +58203 InChI InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-22 +58203 InChIKey DYNFCHNNOHNJFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58205 SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +58205 InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +58205 InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +58206 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +58206 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +58206 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-22 +58207 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +58207 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +58207 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +58209 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +58209 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +58209 InChIKey MZSPRSJAOSKAAT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +58210 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +58210 InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +58210 InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +58213 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-22 +58213 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-22 +58213 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58214 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +58214 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +58214 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-22 +58217 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-22 +58217 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-22 +58217 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58218 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-22 +58218 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-22 +58218 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-22 +58219 SMILE CC(O)(CC=O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +58219 InChI InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +58219 InChIKey CWCYSIIDJAVQSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58223 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +58223 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +58223 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +58224 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +58224 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +58224 InChIKey JODIKEOQZLFXPK-GDJBGNAASA-L Marvin 26.1 7 2026-09-22 +58225 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58225 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58225 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-22 +58226 SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58226 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58226 InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +58227 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +58227 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +58227 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-22 +58228 SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-22 +58228 InChI InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)/p-1 CH3NO5P -1 Marvin 26.1 7 2026-09-22 +58228 InChIKey FFQKYPRQEYGKAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58229 SMILE [O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(OS([O-])(=O)=O)cc2)cc1 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +58229 InChI InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +58229 InChIKey PTGHKNQEZNRQKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58230 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-22 +58230 InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-22 +58230 InChIKey IMNADAQGVSDVMI-CCLDAEICSA-L Marvin 26.1 7 2026-09-22 +58232 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)C=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58232 InChI InChI=1S/C6H14O12P2/c7-1-4(18-20(14,15)16)6(10)5(9)3(8)2-17-19(11,12)13/h1,3-6,8-10H,2H2,(H2,11,12,13)(H2,14,15,16)/p-4/t3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58232 InChIKey ZJHWKVNJCGZAFV-JGWLITMVSA-J Marvin 26.1 7 2026-09-22 +58234 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-22 +58234 InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-22 +58234 InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-22 +58236 SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-22 +58236 InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-22 +58236 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-22 +58237 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +58237 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +58237 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-22 +58238 SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +58238 InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +58238 InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58239 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +58239 InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +58239 InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +58240 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-22 +58240 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-22 +58240 InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-22 +58241 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +58241 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +58241 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +58242 SMILE Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-22 +58242 InChI InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-22 +58242 InChIKey FWTNBXHOBWPZGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58243 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 +58243 InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 +58243 InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +58245 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +58245 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +58245 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +58246 SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-22 +58246 InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-22 +58246 InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58247 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58247 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58247 InChIKey NBSCHQHZLSJFNQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-22 +58248 SMILE [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O C3H3O10P2 -5 Marvin 26.1 7 2026-09-22 +58248 InChI InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C3H3O10P2 -5 Marvin 26.1 7 2026-09-22 +58248 InChIKey XOHUEYCVLUUEJJ-UWTATZPHSA-I Marvin 26.1 7 2026-09-22 +58249 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +58249 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +58249 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +58251 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58251 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58251 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58252 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-22 +58252 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-22 +58252 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +58253 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +58253 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +58253 InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +58254 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-22 +58254 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-22 +58254 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58255 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58255 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58255 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-22 +58256 SMILE C\C([O-])=C1/C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-22 +58256 InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-22 +58256 InChIKey CNZIQHGDUXRUJS-PTNHGACKSA-M Marvin 26.1 7 2026-09-22 +58257 SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +58257 InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +58257 InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +58259 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-22 +58259 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-22 +58259 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-22 +58260 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +58260 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +58260 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +58261 SMILE COS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-22 +58261 InChI InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-22 +58261 InChIKey JZMJDSHXVKJFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58262 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-22 +58262 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-22 +58262 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +58263 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-22 +58263 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-22 +58263 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58264 SMILE [NH3+]CCCC=O C4H10NO 1 Marvin 26.1 7 2026-09-22 +58264 InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-22 +58264 InChIKey DZQLQEYLEYWJIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58265 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-22 +58265 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-22 +58265 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58266 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +58266 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +58266 InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +58269 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-22 +58269 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-22 +58269 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-22 +58270 SMILE CC(C)C[C@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +58270 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +58270 InChIKey WXNXCEHXYPACJF-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +58272 SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-22 +58272 InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-22 +58272 InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +58273 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58273 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +58273 InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-22 +58274 SMILE [NH3+][C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +58274 InChI InChI=1S/C5H10NO7P/c6-3(5(8)9)1-2-4(7)13-14(10,11)12/h3H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +58274 InChIKey PJRXVIJAERNUIP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +58275 SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58275 InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58275 InChIKey CDUUKBXTEOFITR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58276 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-22 +58276 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-22 +58276 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58277 SMILE OC[C@H]1OC(=O)C(O)=C1[O-] C5H5O5 -1 Marvin 26.1 7 2026-09-22 +58277 InChI InChI=1S/C5H6O5/c6-1-2-3(7)4(8)5(9)10-2/h2,6-8H,1H2/p-1/t2-/m1/s1 C5H5O5 -1 Marvin 26.1 7 2026-09-22 +58277 InChIKey ZZZCUOFIHGPKAK-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +58278 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +58278 InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +58278 InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-22 +58280 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-22 +58280 InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-22 +58280 InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +58282 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58282 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58282 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-22 +58284 SMILE OC(=CC=CC(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-22 +58284 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +58284 InChIKey RDRDHXDYMGUCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58285 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-22 +58285 InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-22 +58285 InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +58286 SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-22 +58286 InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-22 +58286 InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58289 SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-22 +58289 InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-22 +58289 InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +58290 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +58290 InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +58290 InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +58291 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +58291 InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +58291 InChIKey MMPAYJAQJWVMJV-URDJKYRMSA-O Marvin 26.1 7 2026-09-22 +58293 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8PR 0 Marvin 26.1 7 2026-09-22 +58295 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-22 +58295 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-22 +58295 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58296 SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-22 +58296 InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-22 +58296 InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58297 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-22 +58297 InChI InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-22 +58297 InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +58298 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +58298 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +58298 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-22 +58299 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +58299 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +58299 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +58301 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H42NO8S2 -3 Marvin 26.1 7 2026-09-22 +58301 InChI InChI=1S/C26H45NO8S2/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34)/p-3/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H42NO8S2 -3 Marvin 26.1 7 2026-09-22 +58301 InChIKey HSNPMXROZIQAQD-GBURMNQMSA-K Marvin 26.1 7 2026-09-22 +58303 SMILE CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-22 +58303 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C19H35O7P -2 Marvin 26.1 7 2026-09-22 +58303 InChIKey MLWXSIMRTQAWHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58304 SMILE [O-]C(=O)C1=CC(=CC(=O)O1)C([O-])=O C7H2O6 -2 Marvin 26.1 7 2026-09-22 +58304 InChI InChI=1S/C7H4O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C7H2O6 -2 Marvin 26.1 7 2026-09-22 +58304 InChIKey VRMXCPVFSJVVCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58305 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +58305 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +58305 InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58306 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-22 +58306 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-22 +58306 InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-22 +58307 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +58307 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +58307 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-22 +58308 SMILE NC1=C(Cl)C(=O)N(N=C1)C(=O)C(\[O-])=C\C=C\C([O-])=O C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-22 +58308 InChI InChI=1S/C10H8ClN3O5/c11-8-5(12)4-13-14(10(8)19)9(18)6(15)2-1-3-7(16)17/h1-4,15H,12H2,(H,16,17)/p-2/b3-1+,6-2- C10H6ClN3O5 -2 Marvin 26.1 7 2026-09-22 +58308 InChIKey RXGRVLKXOCEHND-HTNNJDHISA-L Marvin 26.1 7 2026-09-22 +58310 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-22 +58310 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-22 +58310 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +58311 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +58311 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +58311 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-22 +58312 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58312 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58312 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-22 +58313 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +58313 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +58313 InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-22 +58314 SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +58315 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +58315 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +58315 InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +58318 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-22 +58318 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-22 +58318 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58319 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +58319 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +58319 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58320 SMILE CC(=O)C[NH3+] C3H8NO 1 Marvin 26.1 7 2026-09-22 +58320 InChI InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 +58320 InChIKey BCDGQXUMWHRQCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58321 SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58321 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58321 InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58322 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +58322 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +58322 InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58324 SMILE CC(O)=NCCC[NH2+]CCCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-22 +58324 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-22 +58324 InChIKey MQTAVJHICJWXBR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58325 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58325 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58325 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-22 +58326 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-22 +58326 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-22 +58326 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +58328 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58328 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58328 InChIKey VFRROHXSMXFLSN-BGPJRJDNSA-L Marvin 26.1 7 2026-09-22 +58330 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +58330 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +58330 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-22 +58332 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2R2 -2 Marvin 26.1 7 2026-09-22 +58333 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +58333 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +58333 InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-22 +58334 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-22 +58334 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-22 +58334 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58335 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +58335 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +58335 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-22 +58336 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58336 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58336 InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-22 +58337 SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-22 +58337 InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-22 +58337 InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-22 +58339 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +58339 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +58339 InChIKey GACDQMDRPRGCTN-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +58340 SMILE CC(=O)OC[C@H]([NH3+])C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +58340 InChI InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +58340 InChIKey VZXPDPZARILFQX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +58343 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +58343 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +58343 InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +58346 SMILE O\C(C([O-])=O)=C(\C=C\C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58346 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58346 InChIKey QTJJMXJJLLAWNP-OMUGJNSGSA-L Marvin 26.1 7 2026-09-22 +58348 SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-22 +58348 InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-22 +58348 InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58349 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +58349 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +58349 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-22 +58351 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +58351 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +58351 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-22 +58352 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-22 +58352 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-22 +58352 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58353 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +58353 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +58353 InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58354 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-22 +58354 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-22 +58354 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58356 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +58356 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +58356 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +58357 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +58357 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +58357 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +58358 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58358 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58358 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-22 +58359 SMILE [NH3+][C@@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +58359 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +58359 InChIKey ZDXPYRJPNDTMRX-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +58360 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +58360 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +58360 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58363 SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-22 +58363 InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-22 +58363 InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58365 SMILE NC(=[NH2+])NCCCC(O)=N C5H13N4O 1 Marvin 26.1 7 2026-09-22 +58365 InChI InChI=1S/C5H12N4O/c6-4(10)2-1-3-9-5(7)8/h1-3H2,(H2,6,10)(H4,7,8,9)/p+1 C5H13N4O 1 Marvin 26.1 7 2026-09-22 +58365 InChIKey YHVFECVVGNXFKO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58366 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +58366 InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +58366 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +58369 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +58369 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +58369 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +58371 SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-22 +58371 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-22 +58371 InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-22 +58373 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-22 +58373 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-22 +58373 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +58374 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-22 +58374 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 +58374 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58375 SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58375 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58375 InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +58376 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-22 +58376 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-22 +58376 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-22 +58377 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +58377 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +58377 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +58378 SMILE C[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-22 +58378 InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m1/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-22 +58378 InChIKey FRIWJYNKZPJVRL-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +58379 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +58379 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +58379 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-22 +58380 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-22 +58380 InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-22 +58380 InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-22 +58381 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +58381 InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +58381 InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-22 +58382 SMILE [NH3+]CCCCC(O)=N C5H13N2O 1 Marvin 26.1 7 2026-09-22 +58382 InChI InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-22 +58382 InChIKey OTIAVLWNTIXJDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58383 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-22 +58383 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-22 +58383 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58384 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-22 +58384 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-22 +58384 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58386 SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +58386 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +58386 InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +58387 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-22 +58387 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +58387 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-22 +58389 SMILE C[NH+](C)C C3H10N 1 Marvin 26.1 7 2026-09-22 +58389 InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-22 +58389 InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58390 SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +58390 InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +58390 InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-22 +58391 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +58391 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +58391 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-22 +58392 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58392 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58392 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-22 +58394 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-22 +58394 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-22 +58394 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-22 +58395 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +58395 InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +58395 InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58396 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +58396 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +58396 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-22 +58398 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +58398 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +58398 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-22 +58399 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +58399 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +58399 InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-22 +58400 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-22 +58400 InChI InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1 C20H37O3 -1 Marvin 26.1 7 2026-09-22 +58400 InChIKey CQJGVSCAFSXDSB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58401 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58401 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58401 InChIKey INAPMGSXUVUWAF-PTQMNWPWSA-L Marvin 26.1 7 2026-09-22 +58402 SMILE [O-]C(=O)[C@@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +58402 InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +58402 InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +58403 SMILE Oc1ccc(Oc2c(I)cc(CC(=O)C([O-])=O)cc2I)cc1I C15H8I3O5 -1 Marvin 26.1 7 2026-09-22 +58403 InChI InChI=1S/C15H9I3O5/c16-9-6-8(1-2-12(9)19)23-14-10(17)3-7(4-11(14)18)5-13(20)15(21)22/h1-4,6,19H,5H2,(H,21,22)/p-1 C15H8I3O5 -1 Marvin 26.1 7 2026-09-22 +58403 InChIKey UZLGNJCPGBOQIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58405 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +58405 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +58405 InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-22 +58406 SMILE [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +58406 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +58406 InChIKey OIUJHGOLFKDBSU-HTQZYQBOSA-M Marvin 26.1 7 2026-09-22 +58407 SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +58407 InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +58407 InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-22 +58408 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +58408 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +58408 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-22 +58409 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58409 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58409 InChIKey HXXFSFRBOHSIMQ-RWOPYEJCSA-L Marvin 26.1 7 2026-09-22 +58410 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +58410 InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +58410 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +58411 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +58411 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +58411 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-22 +58412 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +58412 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +58412 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58413 SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +58413 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +58413 InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-22 +58414 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +58414 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +58414 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-22 +58415 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +58415 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +58415 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +58416 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H75MgN4O5 3 Marvin 26.1 7 2026-09-22 +58416 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,57,61H,1,14-25,27H2,2-12H3;/q;+2/p+1/b34-26+,42-28-,43-29-,47-30-,52-50-;/t32-,33-,37+,41+,51?;/m1./s1 C55H75MgN4O5 3 Marvin 26.1 7 2026-09-22 +58416 InChIKey CMPSPTGFSNNUFK-JLPYUTONSA-O Marvin 26.1 7 2026-09-22 +58419 SMILE OC1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58419 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58419 InChIKey PMMYEEVYMWASQN-BKLSDQPFSA-N Marvin 26.1 7 2026-09-22 +58420 SMILE CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-22 +58420 InChI InChI=1S/C10H14O4/c1-5(2)6-3-4-7(10(13)14)9(12)8(6)11/h3-5,8-9,11-12H,1-2H3,(H,13,14)/p-1/t8-,9+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-22 +58420 InChIKey BUZNWVREDOAOGD-DTWKUNHWSA-M Marvin 26.1 7 2026-09-22 +58421 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C9H15N4O9P -2 Marvin 26.1 7 2026-09-22 +58421 InChI InChI=1S/C9H17N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h3-4,6,14-16H,1-2,10H2,(H2,19,20,21)(H3,11,12,13,17,18)/p-2/t3-,4+,6-/m0/s1 C9H15N4O9P -2 Marvin 26.1 7 2026-09-22 +58421 InChIKey RQRINYISXYAZKL-RPDRRWSUSA-L Marvin 26.1 7 2026-09-22 +58425 SMILE [O-]C(=O)CC1=CCC(=O)O1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58425 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58425 InChIKey ZPEHSARSWGDCEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58429 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58429 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58429 InChIKey LABSPYBHMPDTEL-LIZSDCNHSA-L Marvin 26.1 7 2026-09-22 +58430 SMILE C[C@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +58430 InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +58430 InChIKey QWNJCCLFGYAGRK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +58431 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +58431 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-22 +58431 InChIKey ZNJFBWYDHIGLCU-HWKXXFMVSA-M Marvin 26.1 7 2026-09-22 +58432 SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-22 +58432 InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-22 +58432 InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58433 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58433 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58433 InChIKey INAPMGSXUVUWAF-UOTPTPDRSA-L Marvin 26.1 7 2026-09-22 +58434 SMILE O\C(\C=C/C([O-])=O)=C\C=O C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58434 InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1-,5-3+ C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58434 InChIKey NJOJKLHNRGFVOS-REDYYMJGSA-M Marvin 26.1 7 2026-09-22 +58435 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +58435 InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +58435 InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-22 +58437 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +58437 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +58437 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-22 +58438 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-22 +58438 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-22 +58438 InChIKey QNGQHEBFAUOYHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58440 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +58440 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +58440 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58441 SMILE CCC[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +58441 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +58441 InChIKey SNDPXSYFESPGGJ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58442 SMILE [O-]C(=O)c1cc2c([nH]1)-c1c(cc(nc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H3N2O8 -3 Marvin 26.1 7 2026-09-22 +58442 InChI InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H3N2O8 -3 Marvin 26.1 7 2026-09-22 +58442 InChIKey MMXZSJMASHPLLR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58443 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +58443 InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +58443 InChIKey NAQGHJTUZRHGAC-ZZZDFHIKSA-J Marvin 26.1 7 2026-09-22 +58444 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-22 +58444 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-22 +58444 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-22 +58445 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +58445 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +58445 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +58446 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +58446 InChI InChI=1S/C15H24N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h10-14,18H,1-9H2/p+1/t10-,11-,12+,13-,14-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +58446 InChIKey JVYKIBAJVKEZSQ-RKQHYHRCSA-O Marvin 26.1 7 2026-09-22 +58447 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +58447 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +58447 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-22 +58448 SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +58448 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +58448 InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +58450 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +58450 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +58450 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +58451 SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-22 +58451 InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-22 +58451 InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58452 SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +58452 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +58452 InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-22 +58453 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +58453 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +58453 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +58454 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +58454 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +58454 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58455 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +58455 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +58455 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58456 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +58458 SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +58458 InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +58458 InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +58460 SMILE C\C=C(/C)C(=O)O[C@H]1CC[NH+]2C[C@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@H]2C1 C20H31N2O3 1 Marvin 26.1 7 2026-09-22 +58460 InChI InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15-,16+,17-,18-/m1/s1 C20H31N2O3 1 Marvin 26.1 7 2026-09-22 +58460 InChIKey UPVPJQNTGLTBPC-SJCLNHAISA-O Marvin 26.1 7 2026-09-22 +58461 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-22 +58461 InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-22 +58461 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-22 +58462 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +58462 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +58462 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-22 +58463 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +58463 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +58463 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-22 +58464 SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5PR2 -1 Marvin 26.1 7 2026-09-22 +58466 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +58466 InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +58466 InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-22 +58467 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +58467 InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +58467 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +58469 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58469 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58469 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-22 +58470 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +58470 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +58470 InChIKey KZNIFHPLKGYRTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58471 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +58471 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13+,27-14+/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +58471 InChIKey SCJLWMXOOYZBTH-SDXZDYKGSA-J Marvin 26.1 7 2026-09-22 +58473 SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-22 +58473 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +58473 InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-22 +58474 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-22 +58474 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-22 +58474 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58475 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-22 +58475 InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-22 +58475 InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +58476 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +58476 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +58476 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +58477 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +58477 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +58477 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +58479 SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +58479 InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +58479 InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58480 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-22 +58480 InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3/t7-,9-/m0/s1 C12H19N2O6S -3 Marvin 26.1 7 2026-09-22 +58480 InChIKey QSYCTARXWYLMOF-CBAPKCEASA-K Marvin 26.1 7 2026-09-22 +58481 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +58481 InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +58481 InChIKey LVVKXRQZSRUVPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58482 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +58482 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +58482 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58483 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +58483 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +58483 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +58484 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-22 +58484 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-22 +58484 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-22 +58485 SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +58485 InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +58485 InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-22 +58487 SMILE O[C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +58487 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9-/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +58487 InChIKey CUZKLRTTYZOCSD-CIUDSAMLSA-L Marvin 26.1 7 2026-09-22 +58488 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-22 +58488 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-22 +58488 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-22 +58489 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-22 +58489 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-22 +58489 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58490 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-22 +58490 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-22 +58490 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-22 +58495 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-22 +58495 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-22 +58495 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58496 SMILE CC(=O)N[C@H]([*])C([O-])=O C4H5NO3R -1 Marvin 26.1 7 2026-09-22 +58497 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5R -2 Marvin 26.1 7 2026-09-22 +58498 SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +58498 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +58498 InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58499 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-22 +58499 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-22 +58499 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-22 +58501 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-22 +58501 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-22 +58501 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-22 +58502 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +58502 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +58502 InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-22 +58503 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +58503 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +58503 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 +58504 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +58504 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +58504 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 +58506 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-22 +58506 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-22 +58506 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-22 +58507 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-22 +58507 InChI InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-22 +58507 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-22 +58511 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +58511 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +58511 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-22 +58514 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58514 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58514 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +58515 SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-22 +58515 InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-22 +58515 InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58516 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58516 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58516 InChIKey YMJBYRVFGYXULK-QZABAPFNSA-M Marvin 26.1 7 2026-09-22 +58517 SMILE [O-]C(=O)C1=NCCSC1 C5H6NO2S -1 Marvin 26.1 7 2026-09-22 +58517 InChI InChI=1S/C5H7NO2S/c7-5(8)4-3-9-2-1-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2S -1 Marvin 26.1 7 2026-09-22 +58517 InChIKey HRXJCQXGAHSUJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58519 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +58519 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +58519 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-22 +58520 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +58520 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +58520 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +58521 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +58523 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58523 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +58523 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58524 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +58524 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +58524 InChIKey JLJLRLWOEMWYQK-OBDJNFEBSA-M Marvin 26.1 7 2026-09-22 +58525 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +58525 InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +58525 InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-22 +58526 SMILE C[C@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +58526 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +58526 InChIKey OXFPYCSNYOFUCH-KQBHUUJHSA-M Marvin 26.1 7 2026-09-22 +58527 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-22 +58527 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-22 +58527 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-22 +58528 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58528 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58528 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +58529 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +58529 InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +58529 InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +58530 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-22 +58530 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-22 +58530 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-22 +58531 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +58531 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +58531 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +58532 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C(\C=C(/N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49N4O16 -7 Marvin 26.1 7 2026-09-22 +58532 InChI InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b26-16-,27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-22 +58532 InChIKey NWRSYSRVTYBWJV-WFECKALKSA-G Marvin 26.1 7 2026-09-22 +58533 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +58533 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +58533 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-22 +58534 SMILE O[C@H]1[C@@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9PR -2 Marvin 26.1 7 2026-09-22 +58535 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-22 +58535 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-22 +58535 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58537 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +58537 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +58537 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +58538 SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-22 +58538 InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-22 +58538 InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +58539 SMILE OC[C@H](O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-22 +58539 InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5?/m0/s1 C6H6O6 0 Marvin 26.1 7 2026-09-22 +58539 InChIKey SBJKKFFYIZUCET-SZSCBOSDSA-N Marvin 26.1 7 2026-09-22 +58540 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +58540 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +58540 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-22 +58541 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-22 +58541 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-22 +58541 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +58542 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58542 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58542 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-22 +58543 SMILE CCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +58543 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +58543 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-22 +58544 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +58544 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +58544 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58546 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-22 +58546 InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-22 +58546 InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-22 +58547 SMILE ON[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +58547 InChI InChI=1S/C9H11NO4/c11-7-3-1-6(2-4-7)5-8(10-14)9(12)13/h1-4,8,10-11,14H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +58547 InChIKey CNIUEVQJABPUIJ-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +58548 SMILE CSC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +58548 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +58548 InChIKey CNSJRYUMVMWNMC-RITPCOANSA-L Marvin 26.1 7 2026-09-22 +58549 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +58549 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +58549 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-22 +58550 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +58550 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +58550 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58552 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +58552 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +58552 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-22 +58553 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58553 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58553 InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-22 +58555 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +58555 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +58555 InChIKey AJFWMDFTVVFMHY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58556 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +58556 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +58556 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +58557 SMILE CC([O-])=N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +58557 InChI InChI=1S/C8H16NO9P/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H2,15,16,17)/p-3/t5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +58557 InChIKey QDSLHWJDSQGPEE-WCTZXXKLSA-K Marvin 26.1 7 2026-09-22 +58558 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-22 +58558 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-22 +58558 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +58561 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +58561 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +58561 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-22 +58562 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +58562 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-22 +58562 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +58563 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +58563 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +58563 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +58565 SMILE [O-]C(=O)Cc1[nH+]c[nH]c1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58565 InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2,10H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58565 InChIKey YHUKSLQXRSAEOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58566 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +58566 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +58566 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-22 +58567 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +58567 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +58567 InChIKey CJDRUOGAGYHKKD-HEFSZTOGSA-O Marvin 26.1 7 2026-09-22 +58570 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +58570 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +58570 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +58571 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58571 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +58571 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58572 SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +58572 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +58572 InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-22 +58573 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +58573 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +58573 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58574 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58574 InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58574 InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +58575 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +58575 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +58575 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +58579 SMILE OC[C@@]1(OP([O-])([O-])=O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58579 InChI InChI=1S/C6H14O12P2/c7-2-6(18-20(13,14)15)5(9)4(8)3(17-6)1-16-19(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58579 InChIKey YXWOAJXNVLXPMU-ZXXMMSQZSA-J Marvin 26.1 7 2026-09-22 +58581 SMILE CC1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-22 +58581 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21?,25-,26-,27+,40-,41-,42+,43+,44+,45+/m1/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-22 +58581 InChIKey IGCZFSMEIXUSJY-FKUSVXTQSA-G Marvin 26.1 7 2026-09-22 +58583 SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +58583 InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +58583 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +58584 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +58584 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +58584 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-22 +58585 SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58585 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58585 InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-22 +58586 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-22 +58586 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-22 +58586 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58587 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-22 +58587 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-22 +58587 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-22 +58589 SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-22 +58589 InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-22 +58589 InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58590 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-22 +58590 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-22 +58590 InChIKey IXORZMNAPKEEDV-OBDJNFEBSA-M Marvin 26.1 7 2026-09-22 +58591 SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +58591 InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +58591 InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +58593 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +58593 InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +58593 InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +58594 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-22 +58594 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-22 +58594 InChIKey WZRRJZYYGOOHRC-UQJCXHNCSA-M Marvin 26.1 7 2026-09-22 +58595 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +58595 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +58595 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +58596 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-22 +58596 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-22 +58596 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-22 +58599 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +58599 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +58599 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58600 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-22 +58600 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-22 +58600 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58601 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58601 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58601 InChIKey HXXFSFRBOHSIMQ-VFUOTHLCSA-L Marvin 26.1 7 2026-09-22 +58603 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-22 +58603 InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-22 +58603 InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-22 +58605 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +58605 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +58605 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-22 +58608 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8PR2 -2 Marvin 26.1 7 2026-09-22 +58609 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 +58609 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +58609 InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +58611 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +58611 InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +58611 InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58612 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +58612 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +58612 InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58613 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +58613 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +58613 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-22 +58614 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +58614 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +58614 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-22 +58619 SMILE [O-]S(=O)(=O)S[*] O3RS2 -1 Marvin 26.1 7 2026-09-22 +58621 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +58621 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +58621 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-22 +58622 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58622 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58622 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-22 +58627 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-22 +58627 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-22 +58627 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-22 +58628 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +58628 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +58628 InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-22 +58629 SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +58629 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +58629 InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +58630 SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +58630 InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +58630 InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-22 +58631 SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-22 +58631 InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-22 +58631 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +58632 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/C(CCC([O-])=O)=C6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H32MgN4O5 2 Marvin 26.1 7 2026-09-22 +58632 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H32MgN4O5 2 Marvin 26.1 7 2026-09-22 +58632 InChIKey BEDUNPOBPZAZEH-OVIFBKGPSA-N Marvin 26.1 7 2026-09-22 +58633 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-22 +58633 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-22 +58633 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +58635 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58635 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58635 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-22 +58638 SMILE O[C@@H]1[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C39H37O21 -1 Marvin 26.1 7 2026-09-22 +58638 InChI InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p-1/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 C39H37O21 -1 Marvin 26.1 7 2026-09-22 +58638 InChIKey HWGACSBPJIKSNP-KMKFZPLVSA-M Marvin 26.1 7 2026-09-22 +58639 SMILE OC1(NC([O-])=NC1=[NH+]C([O-])=N)C([O-])=O C5H4N4O5 -2 Marvin 26.1 7 2026-09-22 +58639 InChI InChI=1S/C5H6N4O5/c6-3(12)7-1-5(14,2(10)11)9-4(13)8-1/h14H,(H,10,11)(H4,6,7,8,9,12,13)/p-2 C5H4N4O5 -2 Marvin 26.1 7 2026-09-22 +58639 InChIKey WHKYNCPIXMNTRQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58640 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc3OC(C(O[C@@H]4O[C@H](C[O+]=C([O-])C=Cc5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)=Cc23)=C2C=CC(=O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O18 0 Marvin 26.1 7 2026-09-22 +58640 InChI InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-3-5-17(38)6-4-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-22 +58640 InChIKey MLLMLJXCGLXOIJ-AQAMAIGXSA-N Marvin 26.1 7 2026-09-22 +58641 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-22 +58641 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-22 +58641 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58642 SMILE Oc1cccc(\C=C\C([O-])=O)c1O C9H7O4 -1 Marvin 26.1 7 2026-09-22 +58642 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C9H7O4 -1 Marvin 26.1 7 2026-09-22 +58642 InChIKey SIUKXCMDYPYCLH-SNAWJCMRSA-M Marvin 26.1 7 2026-09-22 +58644 SMILE NC(=[NH2+])NCCCCN=C(O)C=Cc1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +58644 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1 C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +58644 InChIKey AKIHYQWCLCDMMI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58645 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58645 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +58645 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-22 +58647 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C9H16N4O4 0 Marvin 26.1 7 2026-09-22 +58647 InChI InChI=1S/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1 C9H16N4O4 0 Marvin 26.1 7 2026-09-22 +58647 InChIKey MPNWPLYZGCKKFY-VDTYLAMSSA-N Marvin 26.1 7 2026-09-22 +58652 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-22 +58652 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-22 +58652 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58655 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58655 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +58655 InChIKey QCHPKSFMDHPSNR-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +58658 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58658 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58658 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-22 +58659 SMILE CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-22 +58659 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +58659 InChIKey RGJSGXNKRWWCOQ-QMEIEYGNSA-M Marvin 26.1 7 2026-09-22 +58660 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +58660 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +58660 InChIKey CGPHZDRCVSLMCF-RDKQLNKOSA-K Marvin 26.1 7 2026-09-22 +58661 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +58661 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +58661 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +58665 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31R -1 Marvin 26.1 7 2026-09-22 +58668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +58668 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +58668 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-22 +58672 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58672 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58672 InChIKey OYIFNHCXNCRBQI-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +58673 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-22 +58673 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-11(35-38(25,26)27)9(23)6(33-14)2-32-39(28,29)37-40(30,31)36-15-10(24)8(22)5(1-21)34-15/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-22 +58673 InChIKey OCOLIMYIUOUURJ-TYASJMOZSA-K Marvin 26.1 7 2026-09-22 +58674 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58674 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58674 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-22 +58675 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +58675 InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +58675 InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-22 +58677 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +58677 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +58677 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-22 +58679 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +58679 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +58679 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-22 +58680 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +58680 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +58680 InChIKey BZQFBWGGLXLEPQ-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +58681 SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-22 +58681 InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-22 +58681 InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-22 +58682 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-22 +58682 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-22 +58682 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58684 SMILE O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +58684 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +58684 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-22 +58685 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +58685 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +58685 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 26.1 7 2026-09-22 +58687 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-22 +58687 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31?/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-22 +58687 InChIKey NSFSLUUZQIAOOX-NEUGORDISA-M Marvin 26.1 7 2026-09-22 +58689 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-22 +58689 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +58689 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-22 +58690 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +58690 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +58690 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-22 +58692 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-22 +58692 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-22 +58692 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-22 +58693 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-22 +58693 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-22 +58693 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-22 +58694 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58694 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +58694 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-22 +58695 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58695 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58695 InChIKey BGWGXPAPYGQALX-OEXCPVAWSA-L Marvin 26.1 7 2026-09-22 +58696 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-22 +58696 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-22 +58696 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58697 SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +58697 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +58697 InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-22 +58698 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-22 +58698 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-22 +58698 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-22 +58700 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-22 +58700 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-22 +58700 InChIKey HEPUIGACZYVUCD-YZRQSVRMSA-N Marvin 26.1 7 2026-09-22 +58702 SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-22 +58702 InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-22 +58702 InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58703 SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-22 +58703 InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H11N5O 2 Marvin 26.1 7 2026-09-22 +58703 InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58704 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-22 +58704 InChI InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-22 +58704 InChIKey ZAXCZCOUDLENMH-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +58705 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +58705 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +58705 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-22 +58708 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +58708 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +58708 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-22 +58709 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +58709 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +58709 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-22 +58710 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-22 +58710 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-22 +58710 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-22 +58712 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2R4 -2 Marvin 26.1 7 2026-09-22 +58713 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +58713 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +58713 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +58714 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]3O)[C@H]([NH2+][*])[C@H]2O[*])[C@H](O)[C@H]1O C17H31N3O18P2R4 0 Marvin 26.1 7 2026-09-22 +58715 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-22 +58715 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-22 +58715 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-22 +58716 SMILE CCc1c(C)c(C=O)[nH]c1Cc1[nH]c2\C(C(C(=O)OC)C(=O)c2c1C)=C1/[NH+]=C(/C=C2\N=C([O-])C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H37N4O7 -1 Marvin 26.1 7 2026-09-22 +58716 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12,14,17,21,30,36,38H,2,8,10-11,13H2,1,3-7H3,(H,39,44)(H,41,42)/p-1/b23-12-,31-29-/t17-,21-,30?/m0/s1 C35H37N4O7 -1 Marvin 26.1 7 2026-09-22 +58716 InChIKey ZDEZVOKVUGXDCZ-YGNJKYSHSA-M Marvin 26.1 7 2026-09-22 +58717 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +58718 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3RS -1 Marvin 26.1 7 2026-09-22 +58720 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58720 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +58720 InChIKey AEMOLEFTQBMNLQ-AQKNRBDQSA-M Marvin 26.1 7 2026-09-22 +58721 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +58721 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +58721 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-22 +58722 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +58722 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +58722 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-22 +58723 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +58723 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +58723 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-22 +58724 SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +58724 InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +58724 InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-22 +58725 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58725 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +58725 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-22 +58726 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +58726 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +58726 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +58727 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +58727 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +58727 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +58728 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +58728 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +58728 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +58729 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +58729 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +58729 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +58730 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +58730 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +58730 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +58731 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +58731 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +58731 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +58732 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-22 +58732 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-22 +58732 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-22 +58733 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-22 +58733 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-22 +58733 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +58734 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-22 +58734 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-22 +58734 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-22 +58735 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +58735 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-22 +58736 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58736 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +58736 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +58737 SMILE C[C@@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +58737 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m1/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +58737 InChIKey CSRZVBCXQYEYKY-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +58738 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +58738 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +58738 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +58742 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-22 +58742 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-22 +58742 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-22 +58743 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C34H32N4O5 -2 Marvin 26.1 7 2026-09-22 +58743 InChI InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C34H32N4O5 -2 Marvin 26.1 7 2026-09-22 +58743 InChIKey HSGTVFFMFUJNOZ-NFFVJZDFSA-L Marvin 26.1 7 2026-09-22 +58744 SMILE Oc1ccc(CCC([O-])=O)cc1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +58744 InChI InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +58744 InChIKey DZAUWHJDUNRCTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58745 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +58745 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +58745 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-22 +58746 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +58746 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +58746 InChIKey GZLIMKLKXDFTJR-ZVWGYSLJSA-H Marvin 26.1 7 2026-09-22 +58747 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +58747 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +58747 InChIKey CTPQAXVNYGZUAJ-UOTPTPDRSA-D Marvin 26.1 7 2026-09-22 +58748 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58748 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58748 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +58749 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +58749 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +58749 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +58750 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-22 +58750 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-22 +58750 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-22 +58752 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58752 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58752 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-22 +58753 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-22 +58753 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-22 +58753 InChIKey CUNFRFHBHMFVPH-KEOHHSTQSA-K Marvin 26.1 7 2026-09-22 +58754 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +58754 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +58754 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-22 +58756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58756 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58756 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-22 +58757 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +58757 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +58757 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-22 +58758 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +58758 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +58758 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +58759 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-22 +58759 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +58759 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-22 +58761 SMILE [NH3+]CC[C@H]([NH3+])C([O-])=O C4H11N2O2 1 Marvin 26.1 7 2026-09-22 +58761 InChI InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/p+1/t3-/m0/s1 C4H11N2O2 1 Marvin 26.1 7 2026-09-22 +58761 InChIKey OGNSCSPNOLGXSM-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +58762 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +58762 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +58762 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +58763 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +58763 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +58763 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +58764 SMILE O[C@H]1C=CC=C([C@@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +58764 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +58764 InChIKey INCSWYKICIYAHB-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +58765 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-22 +58765 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-22 +58765 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +58766 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-22 +58766 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-22 +58766 InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-22 +58767 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58767 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58767 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +58768 SMILE CC1=C[C@H](O)[C@](O)(C=C1)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-22 +58768 InChI InChI=1S/C8H10O4/c1-5-2-3-8(12,7(10)11)6(9)4-5/h2-4,6,9,12H,1H3,(H,10,11)/p-1/t6-,8+/m0/s1 C8H9O4 -1 Marvin 26.1 7 2026-09-22 +58768 InChIKey KWQSYZVAOWYCNP-POYBYMJQSA-M Marvin 26.1 7 2026-09-22 +58769 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +58769 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +58769 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +58770 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +58770 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +58770 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-22 +58771 SMILE [O-]C(=O)C[C@]1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58771 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2/t7-/m0/s1 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +58771 InChIKey DHCUIDTZCMREHG-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +58772 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +58772 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +58772 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-22 +58773 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +58773 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +58773 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-22 +58774 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +58774 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +58774 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-22 +58775 SMILE [O-]C(=O)CC([O-])=NC([O-])=N C4H3N2O4 -3 Marvin 26.1 7 2026-09-22 +58775 InChI InChI=1S/C4H6N2O4/c5-4(10)6-2(7)1-3(8)9/h1H2,(H,8,9)(H3,5,6,7,10)/p-3 C4H3N2O4 -3 Marvin 26.1 7 2026-09-22 +58775 InChIKey UCUUMUFWVSUBOL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +58776 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +58776 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +58776 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58778 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-22 +58778 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-22 +58778 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58779 SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +58779 InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +58779 InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-22 +58780 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +58780 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +58780 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58781 SMILE CC(=O)C1=C([O-])C=C[C@@](C)(C1=O)c1c(O)c(C)c(O)c(C(C)=O)c1O C18H17O7 -1 Marvin 26.1 7 2026-09-22 +58781 InChI InChI=1S/C18H18O7/c1-7-14(22)12(9(3)20)16(24)13(15(7)23)18(4)6-5-10(21)11(8(2)19)17(18)25/h5-6,21-24H,1-4H3/p-1/t18-/m1/s1 C18H17O7 -1 Marvin 26.1 7 2026-09-22 +58781 InChIKey AMFXPHNKTUIKLV-GOSISDBHSA-M Marvin 26.1 7 2026-09-22 +58782 SMILE [O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +58782 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +58782 InChIKey VJNCICVKUHKIIV-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 +58783 SMILE CC([*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +58784 SMILE CCCCCCCCCCCCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58784 InChI InChI=1S/C38H68N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)29(47)37(51)67-20-19-40-27(46)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(48)36(61-26)45-24-44-28-33(39)42-23-43-34(28)45/h23-26,29-32,36,47-49H,5-22H2,1-4H3,(H,40,46)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,26-,29?,30-,31-,32+,36-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58784 InChIKey NOYKDOHWNYIPQD-MYAUCQMWSA-I Marvin 26.1 7 2026-09-22 +58786 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +58786 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +58786 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-22 +58787 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58787 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58787 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-22 +58790 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +58790 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +58790 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58792 SMILE [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +58792 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +58792 InChIKey OKLGKGPAZUNROU-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +58793 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-22 +58793 InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-22 +58793 InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-22 +58794 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-22 +58794 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-22 +58794 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-22 +58796 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-22 +58796 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-22 +58796 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-22 +58797 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +58797 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +58797 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +58798 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +58798 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +58798 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58799 SMILE CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +58799 InChI InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +58799 InChIKey AMDDRMIFTJHJGD-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +58800 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58800 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +58800 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +58801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(O)CC=C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58801 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-4,10,13-14,16-17,20-22,26,36,38-39H,5-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58801 InChIKey QDXKTBIXZUTNGC-CRVKRRNDSA-I Marvin 26.1 7 2026-09-22 +58802 SMILE [NH3+]CCCC(=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58802 InChI InChI=1S/C5H9NO3/c6-3-1-2-4(7)5(8)9/h1-3,6H2,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-22 +58802 InChIKey BWHGMFYTDQEALD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +58803 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H35O5 -1 Marvin 26.1 7 2026-09-22 +58803 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/p-1/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-22 +58803 InChIKey ZZUMXQCSMJCDDC-DFQOQHGMSA-M Marvin 26.1 7 2026-09-22 +58804 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H33O4 -1 Marvin 26.1 7 2026-09-22 +58804 InChI InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H33O4 -1 Marvin 26.1 7 2026-09-22 +58804 InChIKey DJVAMCYXFUWMLS-QUPGBHKMSA-M Marvin 26.1 7 2026-09-22 +58805 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +58805 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +58805 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-22 +58808 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-22 +58808 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-22 +58808 InChIKey JKUSPYUETNXNRO-JWBDLDPOSA-M Marvin 26.1 7 2026-09-22 +58809 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-22 +58809 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-22 +58809 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-22 +58810 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58810 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58810 InChIKey YTGXPYMXYISPEB-SIQRDODDSA-I Marvin 26.1 7 2026-09-22 +58811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58811 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +58811 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +58815 SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-22 +58815 InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-22 +58815 InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58816 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +58816 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +58816 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58817 SMILE CSCCCC(O)(CC([O-])=O)C([O-])=O C8H12O5S -2 Marvin 26.1 7 2026-09-22 +58817 InChI InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/p-2 C8H12O5S -2 Marvin 26.1 7 2026-09-22 +58817 InChIKey WLOKFRZXOVZGIN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58818 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-22 +58818 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-22 +58818 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-22 +58819 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +58819 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +58819 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-22 +58821 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58821 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58821 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-22 +58822 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58822 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +58822 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-22 +58824 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-22 +58824 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-22 +58824 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58825 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58825 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58825 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +58826 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +58826 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +58826 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-22 +58827 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-22 +58827 InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-22 +58827 InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-22 +58828 SMILE CSCCC(=O)C(=O)COP([O-])([O-])=O C6H9O6PS -2 Marvin 26.1 7 2026-09-22 +58828 InChI InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h2-4H2,1H3,(H2,9,10,11)/p-2 C6H9O6PS -2 Marvin 26.1 7 2026-09-22 +58828 InChIKey HKEAOVFNWRDVAJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58830 SMILE CC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-22 +58830 InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m0/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-22 +58830 InChIKey OKYHYXLCTGGOLM-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +58837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-22 +58837 InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-22 +58837 InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-22 +58838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-22 +58838 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-22 +58838 InChIKey DCAZOLWWPLSROK-DXHGDTBASA-K Marvin 26.1 7 2026-09-22 +58850 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58850 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58850 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-22 +58851 SMILE CC(C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-22 +58851 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-22 +58851 InChIKey CXJNNMFPXAHDPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58852 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +58852 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +58852 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-22 +58853 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +58853 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +58853 InChIKey YNOXCRMFGMSKIJ-NFNCENRGSA-K Marvin 26.1 7 2026-09-22 +58854 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-22 +58854 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-22 +58854 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-22 +58855 SMILE [*]C[NH2+][*] CH4NR2 1 Marvin 26.1 7 2026-09-22 +58856 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +58858 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-22 +58858 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-22 +58858 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58859 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-22 +58859 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-22 +58859 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +58860 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-22 +58860 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-22 +58860 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58861 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-22 +58861 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-22 +58861 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-22 +58862 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +58862 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +58862 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +58863 SMILE O[C@@H]1[C@@H](CCC(=O)c2cccc(c2)C([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C19H17N4O7 -1 Marvin 26.1 7 2026-09-22 +58863 InChI InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-22 +58863 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-22 +58864 SMILE OC1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-22 +58864 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-22 +58864 InChIKey XWPBBHHZDYSYMS-ZXRVKKJVSA-M Marvin 26.1 7 2026-09-22 +58865 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3R -1 Marvin 26.1 7 2026-09-22 +58866 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-22 +58866 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-22 +58866 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-22 +58868 SMILE CC(=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-22 +58868 InChI InChI=1S/C7H10O6/c1-3(8)6(11)4(9)2-5(10)7(12)13/h4,6,9,11H,2H2,1H3,(H,12,13)/p-1/t4-,6-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-22 +58868 InChIKey JBJFMONKIKZMPK-INEUFUBQSA-M Marvin 26.1 7 2026-09-22 +58869 SMILE [NH3+]CCC[NH2+]CCCC=O C7H18N2O 2 Marvin 26.1 7 2026-09-22 +58869 InChI InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2/p+2 C7H18N2O 2 Marvin 26.1 7 2026-09-22 +58869 InChIKey JNZUMEMWAPJNLC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +58870 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58870 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +58870 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-22 +58874 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +58874 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +58874 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-22 +58875 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +58875 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +58875 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-22 +58876 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +58876 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +58876 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-22 +58877 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO8S -3 Marvin 26.1 7 2026-09-22 +58877 InChI InChI=1S/C26H43NO8S/c1-15(4-7-22(29)27-14-23(30)31)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)35-36(32,33)34/h15-21,24,28H,4-14H2,1-3H3,(H,27,29)(H,30,31)(H,32,33,34)/p-3/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H40NO8S -3 Marvin 26.1 7 2026-09-22 +58877 InChIKey GLYPHOJMMLQNJQ-GYPHWSFCSA-K Marvin 26.1 7 2026-09-22 +58878 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +58878 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +58878 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58879 SMILE CC(O)=NC(CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-22 +58879 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2 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InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +58885 InChIKey HSCJRCZFDFQWRP-JZMIEXBBSA-K Marvin 26.1 7 2026-09-22 +58886 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-22 +58886 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-22 +58886 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-22 +58887 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +58887 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +58887 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-22 +58890 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-22 +58890 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-22 +58890 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-22 +58891 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +58891 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +58891 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-22 +58892 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-22 +58892 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-22 +58892 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-22 +58893 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +58893 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +58893 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-22 +58894 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +58894 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +58894 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-22 +58896 SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +58897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58897 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +58897 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +58898 SMILE [NH3+]C(CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +58898 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2 C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +58898 InChIKey OABFYXXSGQYCAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58899 SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +58901 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)ccc1O C16H16O11 -2 Marvin 26.1 7 2026-09-22 +58901 InChI InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-22 +58901 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-22 +58902 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58902 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +58902 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +58905 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-22 +58905 InChI InChI=1S/C10H17N3O6S2/c11-5(10(18)19)1-2-7(14)13-6(4-21-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S2 -3 Marvin 26.1 7 2026-09-22 +58905 InChIKey QBOLVLBSUGJHGB-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +58906 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-22 +58906 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-22 +58906 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-22 +58909 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +58909 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +58909 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-22 +58910 SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(OS([O-])(=O)=O)c(I)c2)c(I)c1)C([O-])=O C15H10I4NO7S -1 Marvin 26.1 7 2026-09-22 +58910 InChI InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1 C15H10I4NO7S -1 Marvin 26.1 7 2026-09-22 +58910 InChIKey QYXIJUZWSSQICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58912 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C36H41O25 -1 Marvin 26.1 7 2026-09-22 +58912 InChI InChI=1S/C36H42O25/c37-7-18-24(45)27(48)30(51)34(59-18)56-15-1-10(2-16(23(15)44)57-35-31(52)28(49)25(46)19(8-38)60-35)33-17(5-12-13(40)3-11(39)4-14(12)55-33)58-36-32(53)29(50)26(47)20(61-36)9-54-22(43)6-21(41)42/h1-5,18-20,24-32,34-38,45-53H,6-9H2,(H3-,39,40,41,42,44)/p-1/t18-,19-,20-,24-,25-,26-,27+,28+,29+,30-,31-,32-,34-,35-,36-/m1/s1 C36H41O25 -1 Marvin 26.1 7 2026-09-22 +58912 InChIKey WTWWJFYJOBVFTF-KTEHMMPASA-M Marvin 26.1 7 2026-09-22 +58913 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc([O-])c3cc2O[C@@H]2O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H31O20 -1 Marvin 26.1 7 2026-09-22 +58913 InChI InChI=1S/C30H32O20/c31-7-17-22(39)24(41)26(43)29(49-17)47-15-2-9(1-13(34)21(15)38)28-16(5-11-12(33)3-10(32)4-14(11)46-28)48-30-27(44)25(42)23(40)18(50-30)8-45-20(37)6-19(35)36/h1-5,17-18,22-27,29-31,39-44H,6-8H2,(H4-,32,33,34,35,36,38)/p-1/t17-,18-,22-,23-,24+,25+,26-,27-,29-,30-/m1/s1 C30H31O20 -1 Marvin 26.1 7 2026-09-22 +58913 InChIKey YHLZPXCREROAPG-YEQKKNNOSA-M Marvin 26.1 7 2026-09-22 +58915 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +58915 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-22 +58915 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-22 +58916 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +58916 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +58916 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +58917 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +58917 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +58917 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +58918 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-22 +58918 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-22 +58918 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +58919 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +58919 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +58919 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58920 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +58920 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +58920 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +58921 SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +58922 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +58922 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +58922 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-22 +58924 SMILE C[C@@]1(CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-22 +58924 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16+,18-,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +58924 InChIKey MXYATHGRPJZBNA-KRFUXDQASA-M Marvin 26.1 7 2026-09-22 +58925 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +58925 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +58925 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58927 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(C[C@H]([NH3+])C([O-])=O)cnc12 C13H19N6O3 1 Marvin 26.1 7 2026-09-22 +58927 InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m0/s1 C13H19N6O3 1 Marvin 26.1 7 2026-09-22 +58927 InChIKey LJJHXRRUVASJDX-WWQRDVDESA-O Marvin 26.1 7 2026-09-22 +58928 SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-22 +58928 InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-22 +58928 InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +58929 SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +58929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +58929 InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +58930 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O3 1 Marvin 26.1 7 2026-09-22 +58930 InChI InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/p+1/t20-,21-,22-/m0/s1 C22H27N2O3 1 Marvin 26.1 7 2026-09-22 +58930 InChIKey AEXBRBWRPNGGEZ-FKBYEOEOSA-O Marvin 26.1 7 2026-09-22 +58933 SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-22 +58933 InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-22 +58933 InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58934 SMILE CC([NH2+]C(C)C([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58934 InChI InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +58934 InChIKey FIOHTMQGSFVHEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58937 SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-22 +58937 InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-22 +58937 InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58938 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-22 +58938 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-22 +58938 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +58939 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +58939 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +58939 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +58950 SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +58951 SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +58968 SMILE CCCCCC(O)\C=C\C=O C9H16O2 0 Marvin 26.1 7 2026-09-22 +58968 InChI InChI=1S/C9H16O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ C9H16O2 0 Marvin 26.1 7 2026-09-22 +58968 InChIKey JVJFIQYAHPMBBX-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +58972 SMILE CCCCCC(=O)\C=C\C=O C9H14O2 0 Marvin 26.1 7 2026-09-22 +58972 InChI InChI=1S/C9H14O2/c1-2-3-4-6-9(11)7-5-8-10/h5,7-8H,2-4,6H2,1H3/b7-5+ C9H14O2 0 Marvin 26.1 7 2026-09-22 +58972 InChIKey SEPPVOUBHWNCAW-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +589779 SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-22 +589779 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-22 +589779 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +59002 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO3 -2 Marvin 26.1 7 2026-09-22 +59002 InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-2/b7-6-,10-9-,13-12-,16-15- C22H33NO3 -2 Marvin 26.1 7 2026-09-22 +59002 InChIKey YLEARPUNMCCKMP-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +59015 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C22H24O11 0 Marvin 26.1 7 2026-09-22 +59015 InChI InChI=1S/C22H24O11/c1-30-14-3-2-9(4-11(14)24)15-7-13(26)18-12(25)5-10(6-16(18)32-15)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,15,17,19-25,27-29H,7-8H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 C22H24O11 0 Marvin 26.1 7 2026-09-22 +59015 InChIKey ADSYMQORONDIDD-ZJHVPRRPSA-N Marvin 26.1 7 2026-09-22 +59047 SMILE COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C36H62NO21 -1 Marvin 26.1 7 2026-09-22 +59047 InChI InChI=1S/C36H63NO21/c1-15-22(42)25(45)28(48)34(52-15)57-31-21(37-17(3)40)33(51-12-10-8-6-5-7-9-11-20(41)50-4)55-19(14-39)30(31)56-36-32(27(47)24(44)18(13-38)54-36)58-35-29(49)26(46)23(43)16(2)53-35/h15-16,18-19,21-36,38-39,42-49H,5-14H2,1-4H3,(H,37,40)/p-1/t15-,16-,18+,19+,21+,22+,23+,24-,25+,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-/m0/s1 C36H62NO21 -1 Marvin 26.1 7 2026-09-22 +59047 InChIKey GYEHUDFSLYCYMM-VQIHNLMTSA-M Marvin 26.1 7 2026-09-22 +59080 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C80H133N4O62R2 1 Marvin 26.1 7 2026-09-22 +59082 SMILE 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InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-22 +59648 InChIKey PWFXLXMPGSLEOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +59655 SMILE CC([O-])=N[C@@H](CS[As](O)([O-])=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-22 +59655 InChI InChI=1S/C17H31AsN2O15S/c1-4(22)19-5(3-36-18(31,32)33)16(30)20-7-9(24)8(23)6(2-21)34-17(7)35-15-13(28)11(26)10(25)12(27)14(15)29/h5-15,17,21,23-29H,2-3H2,1H3,(H,19,22)(H,20,30)(H2,31,32,33)/p-3/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28AsN2O15S -3 Marvin 26.1 7 2026-09-22 +59655 InChIKey UFFVRAZTLALLGR-FQBKTPCVSA-K Marvin 26.1 7 2026-09-22 +59714 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-22 +59714 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +59714 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-22 +597326 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +597326 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +597326 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +59776 SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +59776 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +59776 InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +59789 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +59789 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +59789 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-22 +59791 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H31O11 -1 Marvin 26.1 7 2026-09-22 +59791 InChI InChI=1S/C25H32O11/c1-10-7-23-9-24(10,33)5-3-12(23)25-6-4-13(22(2,21(32)36-25)18(25)14(23)19(30)31)35-20-17(29)16(28)15(27)11(8-26)34-20/h4,6,11-18,20,26-29,33H,1,3,5,7-9H2,2H3,(H,30,31)/p-1/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 C25H31O11 -1 Marvin 26.1 7 2026-09-22 +59791 InChIKey WUTOEZVIPGBMEA-HRHVLVCKSA-M Marvin 26.1 7 2026-09-22 +59806 SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +59806 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +59806 InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +59807 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-22 +59807 InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-22 +59807 InChIKey PXHZOQNODUPJKC-MTLGCJAASA-I Marvin 26.1 7 2026-09-22 +59815 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-22 +59815 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-22 +59815 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +59863 SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +59863 InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +59863 InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-22 +59869 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +59871 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +59874 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +59876 SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +59879 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +59879 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +59879 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-22 +59881 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +59881 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +59881 InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-22 +59884 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-22 +59884 InChI InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-22 +59884 InChIKey YMOPVQQBWLGDOD-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +59888 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +59888 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +59888 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +59891 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +59891 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +59891 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +59892 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-22 +59892 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-22 +59892 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +59894 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-22 +59894 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-22 +59894 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +59895 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +59895 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +59895 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +59896 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +59896 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +59896 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +59898 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-22 +59898 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-22 +59898 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +59899 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +59899 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +59899 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +59903 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-22 +59903 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-22 +59903 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +59904 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-22 +59904 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-22 +59904 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-22 +59905 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +59905 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +59905 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +59906 SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-22 +59906 InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-22 +59906 InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-22 +59907 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O)C([O-])=O C19H20N3O12P -2 Marvin 26.1 7 2026-09-22 +59907 InChI InChI=1S/C19H22N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,8,13-15,24-26H,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H20N3O12P -2 Marvin 26.1 7 2026-09-22 +59907 InChIKey SSDSANQMNUWVJR-GQPBWUKJSA-L Marvin 26.1 7 2026-09-22 +59908 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-22 +59908 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-22 +59908 InChIKey QIQNNBXHAYSQRY-UYXSQOIJSA-O Marvin 26.1 7 2026-09-22 +59910 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +59910 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +59910 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-22 +59911 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-22 +59911 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-22 +59911 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +59916 SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +59916 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +59916 InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-22 +59917 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@]4(O[C@H]23)O[C@H](C([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +59917 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6?,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20-/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +59917 InChIKey SYTZKXOAVUXHFS-DMVNDESQSA-O Marvin 26.1 7 2026-09-22 +59918 SMILE [O-]P([O-])(=O)OC([*])=O CO5PR -2 Marvin 26.1 7 2026-09-22 +59920 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +59920 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +59920 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +59923 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +59923 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +59923 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-22 +59924 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-22 +59924 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-22 +59924 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-22 +59947 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +59947 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +59947 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-22 +59950 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC=C35 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +59950 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +59950 InChIKey LJVKMVSYTWPNGA-UUWFMWQGSA-O Marvin 26.1 7 2026-09-22 +59953 SMILE COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +59953 InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +59953 InChIKey FQXXSQDCDRQNQE-VMDGZTHMSA-O Marvin 26.1 7 2026-09-22 +59957 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +59957 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7?/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +59957 InChIKey LMTGTTLGDUACSJ-NNPWBXLPSA-J Marvin 26.1 7 2026-09-22 +59958 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-22 +59958 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +59958 InChIKey FQTLCLSUCSAZDY-ATGUSINASA-N Marvin 26.1 7 2026-09-22 +59959 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-22 +59959 InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+/t15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +59959 InChIKey FQTLCLSUCSAZDY-GOFCXVBSSA-N Marvin 26.1 7 2026-09-22 +59961 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +59961 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +59961 InChIKey OZQAPQSEYFAMCY-QLFBSQMISA-N Marvin 26.1 7 2026-09-22 +59967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +59967 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +59967 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-22 +59971 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +59971 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +59971 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-22 +59990 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-22 +59990 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-22 +59990 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +59991 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +59991 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +59991 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +59996 SMILE OP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H6O11P2R2 -2 Marvin 26.1 7 2026-09-22 +60000 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H49NO8PR 0 Marvin 26.1 7 2026-09-22 +60001 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O19 0 Marvin 26.1 7 2026-09-22 +60001 InChI InChI=1S/C33H40O19/c1-11-21(37)24(40)27(43)31(47-11)46-10-20-23(39)26(42)29(45)33(52-20)50-18-8-15-16(48-30(18)12-2-4-13(35)5-3-12)6-14(36)7-17(15)49-32-28(44)25(41)22(38)19(9-34)51-32/h2-8,11,19-29,31-34,37-45H,9-10H2,1H3,(H-,35,36)/t11-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O19 0 Marvin 26.1 7 2026-09-22 +60001 InChIKey YTMOEUVNNYCFEO-WYHZMSGGSA-N Marvin 26.1 7 2026-09-22 +60002 SMILE OC[C@@H](O)[C@H]1OC(OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60002 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60002 InChIKey KMEJCSKJXSBBAN-NNPWBXLPSA-L Marvin 26.1 7 2026-09-22 +60005 SMILE Nc1cc(ccc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +60005 InChI InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +60005 InChIKey MRBKRZAPGUCWOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60006 SMILE COc1cc(cc(O)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +60006 InChI InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +60006 InChIKey CFYMYCCYMJIYAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60007 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +60007 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +60007 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-22 +60008 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO4 -2 Marvin 26.1 7 2026-09-22 +60008 InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H41NO4 -2 Marvin 26.1 7 2026-09-22 +60008 InChIKey XBSQTYHEGZTYJE-OETIFKLTSA-L Marvin 26.1 7 2026-09-22 +60009 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +60009 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +60009 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-22 +60014 SMILE COc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +60014 InChI InChI=1S/C16H12O7/c1-22-14-3-7(2-11(20)16(14)21)12-6-10(19)15-9(18)4-8(17)5-13(15)23-12/h2-6,17-18,20-21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +60014 InChIKey UGPOBASOHYMNAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60015 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=C[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +60016 SMILE COc1cc(cc(OC)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +60016 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +60016 InChIKey HRGUSFBJBOKSML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60020 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +60020 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +60020 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60023 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-22 +60023 InChI InChI=1S/C31H51N10O22P3S2/c1-31(2,24(47)28(49)35-6-5-18(42)34-7-8-67-68-11-16(27(48)36-9-20(44)45)40-19(43)4-3-15(32)30(50)51)12-60-66(57,58)63-65(55,56)59-10-17-23(62-64(52,53)54)22(46)29(61-17)41-14-39-21-25(33)37-13-38-26(21)41/h13-17,22-24,29,46-47H,3-12,32H2,1-2H3,(H,34,42)(H,35,49)(H,36,48)(H,40,43)(H,44,45)(H,50,51)(H,55,56)(H,57,58)(H2,33,37,38)(H2,52,53,54)/p-8/t15-,16-,17+,22+,23+,24-,29+/m0/s1 C31H43N10O22P3S2 -8 Marvin 26.1 7 2026-09-22 +60023 InChIKey JYKWMJBUIXNJOG-QEWSFFBISA-F Marvin 26.1 7 2026-09-22 +60025 SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +60025 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-22 +60025 InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-22 +60032 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-22 +60032 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-22 +60032 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-22 +60033 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +60033 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +60033 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-22 +60039 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +60039 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +60039 InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +60040 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +60040 InChI InChI=1S/C25H42N2O19/c1-7(30)26-13-9(32)3-25(24(40)41,46-21(13)15(34)10(33)4-28)42-6-12-16(35)18(37)19(38)23(44-12)45-20-11(5-29)43-22(39)14(17(20)36)27-8(2)31/h9-23,28-29,32-39H,3-6H2,1-2H3,(H,26,30)(H,27,31)(H,40,41)/p-3/t9-,10+,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+,21+,22+,23-,25+/m0/s1 C25H39N2O19 -3 Marvin 26.1 7 2026-09-22 +60040 InChIKey RPSBVJXBTXEJJG-LURNZOHQSA-K Marvin 26.1 7 2026-09-22 +60041 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +60041 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +60041 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +60043 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 +60045 SMILE Oc1cc(cc(O)c1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +60045 InChI InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +60045 InChIKey ARSRJFRKVXALTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60048 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-22 +60048 InChI InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-27,31-36H,9H2,1H3,(H2-,28,29,30)/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-22 +60048 InChIKey IFYOHQQBIKDHFT-ASZXTAQUSA-N Marvin 26.1 7 2026-09-22 +60049 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +60049 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +60049 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +60050 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H21O5S -1 Marvin 26.1 7 2026-09-22 +60050 InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 C18H21O5S -1 Marvin 26.1 7 2026-09-22 +60050 InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-M Marvin 26.1 7 2026-09-22 +60051 SMILE [NH3+][C@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +60051 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m1/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +60051 InChIKey BYHJHXPTQMMKCA-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +60052 SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 +60052 InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 +60052 InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +60053 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=[NH+]C1=CC1=[NH+]\C(=C/c3[nH]c(CC4=C(CCC([O-])=O)C(CC([O-])=O)C(N4)=C2)c(CCC([O-])=O)c3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]1CCC([O-])=O C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60053 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,21,23-24,43-44H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b27-14?,31-15-,32-16?;/t21?,23-,24-,41+,42+;/m1./s1 C42H42CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60053 InChIKey CNJXPIWHLRQIGJ-LULJCQGRSA-H Marvin 26.1 7 2026-09-22 +60056 SMILE COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[NH+]2C C17H22NO4 1 Marvin 26.1 7 2026-09-22 +60056 InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/p+1/t12-,13+,14-,15+/m0/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-22 +60056 InChIKey ZPUCINDJVBIVPJ-LJISPDSOSA-O Marvin 26.1 7 2026-09-22 +60058 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7RS -1 Marvin 26.1 7 2026-09-22 +60060 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60060 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60060 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-22 +60061 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60061 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60061 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-22 +60062 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +60062 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +60062 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-22 +60063 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60063 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +60063 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-22 +60064 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +60064 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +60064 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-22 +60065 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 +60073 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9R -1 Marvin 26.1 7 2026-09-22 +60076 SMILE COc1cc(\C=C\C(=O)OC[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H20O10 0 Marvin 26.1 7 2026-09-22 +60076 InChI InChI=1S/C17H20O10/c1-24-9-5-8(6-10(25-2)13(9)19)3-4-12(18)26-7-11-14(20)15(21)16(22)17(23)27-11/h3-6,11,14-16,19-22H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-/m1/s1 C17H20O10 0 Marvin 26.1 7 2026-09-22 +60076 InChIKey PYUYAAQFJLICNF-MXWIPWLSSA-N Marvin 26.1 7 2026-09-22 +60078 SMILE COc1cc(\C=C\C(=O)O[C@H]2[C@H](O)C[C@@](O)(C[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-22 +60078 InChI InChI=1S/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,12-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-22 +60078 InChIKey VTMFDSJJVNQXLT-KSQYBWRXSA-M Marvin 26.1 7 2026-09-22 +60079 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 +60080 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +60080 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +60080 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-22 +60081 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +60081 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +60081 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-22 +60083 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-22 +60083 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-22 +60083 InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-22 +60084 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-22 +60084 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-22 +60084 InChIKey GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-22 +60085 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-22 +60085 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-22 +60085 InChIKey GSHAAWZSAOJXLM-RQBQWGHISA-F Marvin 26.1 7 2026-09-22 +60087 SMILE O[C@@H]1C=CC=C(CCC([O-])=O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-22 +60087 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-22 +60087 InChIKey RKDFGWAXBBGKMR-APPZFPTMSA-M Marvin 26.1 7 2026-09-22 +60091 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14S -1 Marvin 26.1 7 2026-09-22 +60091 InChI InChI=1S/C12H22O14S/c13-1-3-5(15)7(17)9(19)11(23-3)25-12-10(26-27(20,21)22)8(18)6(16)4(2-14)24-12/h3-19H,1-2H2,(H,20,21,22)/p-1/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14S -1 Marvin 26.1 7 2026-09-22 +60091 InChIKey WVFKPISWLUJJIJ-LIZSDCNHSA-M Marvin 26.1 7 2026-09-22 +60092 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O C28H51O15S -1 Marvin 26.1 7 2026-09-22 +60092 InChI InChI=1S/C28H52O15S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)41-25-23(34)21(32)18(16-29)39-27(25)42-28-26(43-44(36,37)38)24(35)22(33)19(17-30)40-28/h18-19,21-30,32-35H,2-17H2,1H3,(H,36,37,38)/p-1/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H51O15S -1 Marvin 26.1 7 2026-09-22 +60092 InChIKey AKFSXZFFUZRYPP-FJUFGMPQSA-M Marvin 26.1 7 2026-09-22 +60101 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +60101 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +60101 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-22 +60106 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +60106 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +60106 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-22 +60107 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +60107 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +60107 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +60110 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2R2 -3 Marvin 26.1 7 2026-09-22 +60118 SMILE OC(=N)[C@@H]1CCC[NH2+]C1 C6H13N2O 1 Marvin 26.1 7 2026-09-22 +60118 InChI InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)/p+1/t5-/m1/s1 C6H13N2O 1 Marvin 26.1 7 2026-09-22 +60118 InChIKey BVOCPVIXARZNQN-RXMQYKEDSA-O Marvin 26.1 7 2026-09-22 +60119 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-22 +60119 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-22 +60119 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-22 +60120 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +60120 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +60120 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +60129 SMILE O[C@H]1C=CC=C[C@]1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +60129 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +60129 InChIKey PUCYIVFXTPWJDD-CAHLUQPWSA-M Marvin 26.1 7 2026-09-22 +60152 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +60152 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +60152 InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-22 +60158 SMILE CC(C)=CCC\C(C)=C\C=C C11H18 0 Marvin 26.1 7 2026-09-22 +60158 InChI InChI=1S/C11H18/c1-5-7-11(4)9-6-8-10(2)3/h5,7-8H,1,6,9H2,2-4H3/b11-7+ C11H18 0 Marvin 26.1 7 2026-09-22 +60158 InChIKey LUKZREJJLWEWQM-YRNVUSSQSA-N Marvin 26.1 7 2026-09-22 +60189 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +60189 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +60189 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-22 +60203 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60203 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60203 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-22 +60204 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60204 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +60204 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-22 +60207 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +60207 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +60207 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-22 +60208 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +60208 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +60208 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-22 +60254 SMILE CC(C)(C)N=C([O-])[C@H]1C[NH2+]CCN1 C9H19N3O 0 Marvin 26.1 7 2026-09-22 +60254 InChI InChI=1S/C9H19N3O/c1-9(2,3)12-8(13)7-6-10-4-5-11-7/h7,10-11H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1 C9H19N3O 0 Marvin 26.1 7 2026-09-22 +60254 InChIKey OEZDMLLCIUSINT-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +60255 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +60255 InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +60255 InChIKey RXWNCPJZOCPEPQ-NVWDDTSBSA-N Marvin 26.1 7 2026-09-22 +60256 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C42H84NO6 -1 Marvin 26.1 7 2026-09-22 +60256 InChI InChI=1S/C42H85NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(46)41(48)42(49)43-37(36-44)40(47)38(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-41,44-48H,3-36H2,1-2H3,(H,43,49)/p-1/t37-,38+,39+,40-,41-/m0/s1 C42H84NO6 -1 Marvin 26.1 7 2026-09-22 +60256 InChIKey CTYJERKZRBECCL-HBXSEFHESA-M Marvin 26.1 7 2026-09-22 +60267 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H35N9O15P2 0 Marvin 26.1 7 2026-09-22 +60267 InChI InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-22 +60267 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-22 +60331 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +60331 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +60331 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-22 +60332 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +60332 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +60332 InChIKey NBSCHQHZLSJFNQ-PQMKYFCFSA-L Marvin 26.1 7 2026-09-22 +60344 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 +60344 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 +60344 InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +60364 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +60364 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +60364 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-22 +60365 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +60365 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +60365 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-22 +60367 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +60367 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +60367 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-22 +60374 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +60374 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +60374 InChIKey VWFJDQUYCIWHTN-FBXUGWQNSA-K Marvin 26.1 7 2026-09-22 +60377 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +60377 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +60377 InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +60384 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C44H88NO6 -1 Marvin 26.1 7 2026-09-22 +60384 InChI InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/p-1/t39-,40+,41+,42-,43-/m0/s1 C44H88NO6 -1 Marvin 26.1 7 2026-09-22 +60384 InChIKey IMHKEXOLDHXQAG-SUUDYLNVSA-M Marvin 26.1 7 2026-09-22 +60385 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +60385 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51- C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +60385 InChIKey DZNALTJEOIIEJL-AIPXUUHZSA-K Marvin 26.1 7 2026-09-22 +60386 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +60386 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +60386 InChIKey WURMRKUXTPWSRM-VAWIHWGVSA-K Marvin 26.1 7 2026-09-22 +60387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C70H113O7P2 -3 Marvin 26.1 7 2026-09-22 +60387 InChI InChI=1S/C70H116O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,55H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54,56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53-,70-55- C70H113O7P2 -3 Marvin 26.1 7 2026-09-22 +60387 InChIKey WHKGBQNORGVQHY-OFOSNDHYSA-K Marvin 26.1 7 2026-09-22 +60388 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +60388 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +60388 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-22 +60390 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +60390 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +60390 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +60392 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +60392 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-22 +60392 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-22 +60463 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +60463 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +60463 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-22 +60471 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-22 +60471 InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-22 +60471 InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +60487 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +60487 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +60487 InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-22 +60488 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +60488 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +60488 InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 +60489 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-22 +60489 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-22 +60489 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-22 +6049 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-22 +6049 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-22 +6049 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +60490 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +60490 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +60490 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-22 +60491 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-22 +60491 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-22 +60491 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-22 +60492 SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C:C5:C(CCC(=O)[O-]):C(C):C6:C:C7:C(C=C):C(C):C8:C:C:1:[N]:2[Mg](<-[N]:8:7)(<-[N]:3:4)[N]:6:5 C34H30MgN4O4 -2 Marvin 26.1 7 2026-09-22 +60493 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +60493 InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +60493 InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-22 +60494 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +60494 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +60494 InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-22 +60520 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O C6H12NO7PR2 0 Marvin 26.1 7 2026-09-22 +60522 SMILE OC(COP([O-])([O-])=O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C8H11O13P2R2 -3 Marvin 26.1 7 2026-09-22 +60523 SMILE OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +60530 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +60530 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +60530 InChIKey NDGWOAYSTQOGFI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 +60531 SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +60540 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C35)=N4 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 +60540 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-5/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 +60540 InChIKey CHVWTBUDWUYSFF-SXMZNAGASA-I Marvin 26.1 7 2026-09-22 +60549 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +60549 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +60549 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 +60615 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C46H76N5O32R2 1 Marvin 26.1 7 2026-09-22 +60625 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C58H96N5O42R2 1 Marvin 26.1 7 2026-09-22 +60627 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C68H113N4O52R2 1 Marvin 26.1 7 2026-09-22 +60628 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C68H113N4O52R2 1 Marvin 26.1 7 2026-09-22 +60637 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H103N4O47R2 1 Marvin 26.1 7 2026-09-22 +60651 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C54H89N6O37R2 1 Marvin 26.1 7 2026-09-22 +60655 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O3 0 Marvin 26.1 7 2026-09-22 +60655 InChI InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H72O3 0 Marvin 26.1 7 2026-09-22 +60655 InChIKey CZFRMASEEPTBAQ-MYCGWMCTSA-N Marvin 26.1 7 2026-09-22 +60656 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O3 0 Marvin 26.1 7 2026-09-22 +60656 InChI InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H74O3 0 Marvin 26.1 7 2026-09-22 +60656 InChIKey HDSGDGSLNMIMKU-KFSSTAEESA-N Marvin 26.1 7 2026-09-22 +606564 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +606564 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +606564 InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-22 +606565 SMILE OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +606565 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +606565 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +60657 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H80NO8P 0 Marvin 26.1 7 2026-09-22 +60657 InChI InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1 C48H80NO8P 0 Marvin 26.1 7 2026-09-22 +60657 InChIKey LZLVZIFMYXDKCN-QJWFYWCHSA-N Marvin 26.1 7 2026-09-22 +60721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +60721 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +60721 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-22 +60732 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +60732 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +60732 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +6076 SMILE CCC(C)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-22 +6076 InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 C35H38Cl2N8O4 0 Marvin 26.1 7 2026-09-22 +6076 InChIKey VHVPQPYKVGDNFY-ZPGVKDDISA-N Marvin 26.1 7 2026-09-22 +60777 SMILE OC[C@@H](O)[C@@H](O)CC(=O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-22 +60777 InChI InChI=1S/C6H10O5/c7-2-4(9)1-5(10)6(11)3-8/h2,5-6,8,10-11H,1,3H2/t5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +60777 InChIKey ZGCHLOWZNKRZSN-NTSWFWBYSA-N Marvin 26.1 7 2026-09-22 +60784 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +60784 InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +60784 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +60822 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-22 +60822 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-22 +60822 InChIKey NRAUADCLPJTGSF-VLSXYIQESA-N Marvin 26.1 7 2026-09-22 +60829 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C31H58N12O10 0 Marvin 26.1 7 2026-09-22 +60829 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-22 +60829 InChIKey WUJTXMVGXDQPNN-OTQKCRDJSA-N Marvin 26.1 7 2026-09-22 +60837 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +60837 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +60837 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +60838 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-22 +60838 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-22 +60838 InChIKey AJUBASUIRHJEOK-AQLSXGMYSA-O Marvin 26.1 7 2026-09-22 +60839 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=NCCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-22 +60839 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-22 +60839 InChIKey DLWGZGTWTREZQM-UFFKCXTPSA-O Marvin 26.1 7 2026-09-22 +60849 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +60849 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-22 +60849 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +60862 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +60862 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-22 +60862 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +60873 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-22 +60873 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-22 +60873 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +60874 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +60874 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +60874 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +60875 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +60875 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +60875 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +60877 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +60877 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +60877 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +60878 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-22 +60878 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-22 +60878 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-22 +60879 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +60879 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +60879 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +60880 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +60880 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +60880 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +60885 SMILE Nc1ccccc1C(=O)\C=C\C=C(\O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-22 +60885 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3+,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-22 +60885 InChIKey AFPIGEHQFVBSJA-ACIWFXKJSA-M Marvin 26.1 7 2026-09-22 +60886 SMILE O\C(=C\C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-22 +60886 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3+ C5H5O3 -1 Marvin 26.1 7 2026-09-22 +60886 InChIKey VHTQQDXPNUTMNB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +60894 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +60894 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +60894 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-22 +60898 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +60898 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +60898 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-22 +60899 SMILE COc1c(O)cc(C)c(O)c1OC C9H12O4 0 Marvin 26.1 7 2026-09-22 +60899 InChI InChI=1S/C9H12O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4,10-11H,1-3H3 C9H12O4 0 Marvin 26.1 7 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CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +60909 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +60909 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-22 +60929 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O C12H15O10P -2 Marvin 26.1 7 2026-09-22 +60929 InChI InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 C12H15O10P -2 Marvin 26.1 7 2026-09-22 +60929 InChIKey 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InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/b7-6+/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-22 +60933 InChIKey WAUPBDVHJXXZGW-HXPULJKESA-J Marvin 26.1 7 2026-09-22 +60954 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +60954 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3 C5H9NO 0 Marvin 26.1 7 2026-09-22 +60954 InChIKey VMEHOTODTPXCKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +60955 SMILE CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-22 +60955 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +60955 InChIKey JGUNZIWGNMQSBM-UINYOVNOSA-M Marvin 26.1 7 2026-09-22 +60957 SMILE CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +60957 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +60957 InChIKey HHZKKFXQEIBVEV-CXXUKANQSA-M Marvin 26.1 7 2026-09-22 +60960 SMILE CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +60960 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-22 +60960 InChIKey OYKAXBUWOIRLGF-VMBRNALUSA-M Marvin 26.1 7 2026-09-22 +60962 SMILE CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-22 +60962 InChI 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InChI=1S/C33H64NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(36)40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-16-17-20-23-27-35/h27,31H,5-26,28-30H2,1-4H3/t31-/m1/s1 C33H64NO9P 0 Marvin 26.1 7 2026-09-22 +61042 InChIKey PPTNNIINSOQWCE-WJOKGBTCSA-N Marvin 26.1 7 2026-09-22 +61085 SMILE [NH3+][C@@H](CS([O-])=O)C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +61085 InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +61085 InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +61112 SMILE CSC#N C2H3NS 0 Marvin 26.1 7 2026-09-22 +61112 InChI InChI=1S/C2H3NS/c1-4-2-3/h1H3 C2H3NS 0 Marvin 26.1 7 2026-09-22 +61112 InChIKey VYHVQEYOFIYNJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +61131 SMILE CC[C@H](C)[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +61131 InChI InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +61131 InChIKey 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CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O C16H22O3 0 Marvin 26.1 7 2026-09-22 +61158 InChI InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C16H22O3 0 Marvin 26.1 7 2026-09-22 +61158 InChIKey JIPPNUPHXUEYHJ-MLPAPPSSSA-N Marvin 26.1 7 2026-09-22 +61166 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-22 +61166 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-22 +61166 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +61185 SMILE [O-]C(=O)[C@@H]1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +61185 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +61185 InChIKey HXEACLLIILLPRG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +61186 SMILE O[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +61186 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +61186 InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-22 +61194 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +61194 InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +61194 InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-22 +61216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-22 +61216 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-22 +61216 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-22 +61227 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-22 +61227 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-22 +61227 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-22 +61230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +61230 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +61230 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-22 +61231 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-22 +61231 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-22 +61231 InChIKey UVSYURUCZPPUQD-MACXSXHHSA-N Marvin 26.1 7 2026-09-22 +61247 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +61247 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +61247 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-22 +61252 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +61252 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +61252 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-22 +61254 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +61254 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +61254 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-22 +61267 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +61267 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +61267 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +61268 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-22 +61268 InChI 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InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-22 +61386 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-22 +61387 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +61388 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +61388 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-22 +61392 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +61392 InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +61392 InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-22 +61393 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +61393 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +61393 InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-22 +61395 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +61395 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +61395 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +61396 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +61396 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +61396 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +614 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O9 0 Marvin 26.1 7 2026-09-22 +614 InChI InChI=1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(23-10)24-11(19)4-2-7-1-3-8(17)9(18)5-7/h1-5,10,12-18,20-22H,6H2/b4-2+/t10-,12-,13+,14-,15+/m1/s1 C15H18O9 0 Marvin 26.1 7 2026-09-22 +614 InChIKey WQSDYZZEIBAPIN-VBQORRLJSA-N Marvin 26.1 7 2026-09-22 +61401 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +61401 InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8-,9+,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +61401 InChIKey FMNCPUGORYYCEM-AXTSPUMRSA-K Marvin 26.1 7 2026-09-22 +61402 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-22 +61402 InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-22 +61402 InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +61403 SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +61403 InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +61403 InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-22 +61404 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +61404 InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +61404 InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +61405 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61405 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61405 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-22 +61406 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61406 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61406 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-22 +61417 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-22 +61417 InChI InChI=1S/C10H16N2O12P2/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(23-9)3-22-26(20,21)24-25(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,7-,9-/m1/s1 C10H12N2O12P2 -4 Marvin 26.1 7 2026-09-22 +61417 InChIKey CYDYNVMCEGXBEM-JXOAFFINSA-J Marvin 26.1 7 2026-09-22 +61429 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +61429 InChI InChI=1S/C10H15N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H6-,11,13,14,17,18,19,20,21,22,23,24)/q-1/p-3/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +61429 InChIKey RRKYTIXBEPTLLX-KVQBGUIXSA-K Marvin 26.1 7 2026-09-22 +61430 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61430 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61430 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +61449 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-22 +61449 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-22 +61449 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-22 +61450 SMILE O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-22 +61450 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C9H6O6 -2 Marvin 26.1 7 2026-09-22 +61450 InChIKey WCJYZUFKKTYNLB-PFCALIJCSA-L Marvin 26.1 7 2026-09-22 +61451 SMILE O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +61451 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +61451 InChIKey AEUBLTTWYCDTGM-HXOXMVQHSA-M Marvin 26.1 7 2026-09-22 +61454 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +61454 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +61454 InChIKey JAGVZTPGBCMIPN-JGQUBWHWSA-L Marvin 26.1 7 2026-09-22 +61457 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +61457 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +61457 InChIKey DQQDLYVHOTZLOR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-22 +61463 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +61463 InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +61463 InChIKey QGNZSCRNMXQWNR-IAZOVDBXSA-K Marvin 26.1 7 2026-09-22 +61472 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O3 0 Marvin 26.1 7 2026-09-22 +61472 InChI InChI=1S/C37H56O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27,38-39H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H56O3 0 Marvin 26.1 7 2026-09-22 +61472 InChIKey ZAGWHOPYPMUKOK-FRICUITQSA-N Marvin 26.1 7 2026-09-22 +61473 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O3 0 Marvin 26.1 7 2026-09-22 +61473 InChI InChI=1S/C38H58O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27,39-40H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H58O3 0 Marvin 26.1 7 2026-09-22 +61473 InChIKey ATQQULXELMEJIX-NSUIJKAQSA-N Marvin 26.1 7 2026-09-22 +61478 SMILE CC(C)C1=C/C=C(C)/CC\C=C(C)\CC\1 C15H24 0 Marvin 26.1 7 2026-09-22 +61478 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,11-12H,5,7-8,10H2,1-4H3/b13-6+,14-9+,15-11+ C15H24 0 Marvin 26.1 7 2026-09-22 +61478 InChIKey WYGLLWYGQRUNLF-XZCMGSLHSA-N Marvin 26.1 7 2026-09-22 +61481 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-22 +61481 InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-22 +61481 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-22 +61494 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +61494 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +61494 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-22 +61495 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-22 +61495 InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-22 +61495 InChIKey IGGGNUSEBUZFTR-YETNCWQZSA-I Marvin 26.1 7 2026-09-22 +61496 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +61496 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +61496 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-22 +61502 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-22 +61502 InChI InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-8/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-22 +61502 InChIKey HPDZKCJEWNZSML-YOZKHJKSSA-F Marvin 26.1 7 2026-09-22 +61506 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +61506 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +61506 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-22 +61507 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-22 +61507 InChI InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-8/t81-,82-,83-,84-,85-,86+,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119-,120-,123-,124-/m1/s1 C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-22 +61507 InChIKey HHPCMWTVGVTYIC-CFEULOSXSA-F Marvin 26.1 7 2026-09-22 +61508 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +61508 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +61508 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +61512 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +61512 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +61512 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +61513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +61513 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +61513 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-22 +61519 SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61519 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61519 InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-22 +61520 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-22 +61520 InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-22 +61520 InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-22 +61522 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-22 +61522 InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-22 +61522 InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-22 +61524 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-22 +61524 InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-22 +61524 InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-22 +61526 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61526 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61526 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-22 +61527 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61527 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61527 InChIKey BGWGXPAPYGQALX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-22 +61540 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61540 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61540 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-22 +61548 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61548 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61548 InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-22 +61555 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +61555 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +61555 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +61557 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3R -3 Marvin 26.1 7 2026-09-22 +61560 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +61563 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C15H25O10P3 -4 Marvin 26.1 7 2026-09-22 +61563 InChI InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C15H25O10P3 -4 Marvin 26.1 7 2026-09-22 +61563 InChIKey QIOOKVHMPPJVHS-YFVJMOTDSA-J Marvin 26.1 7 2026-09-22 +61567 SMILE OC1O[C@H](COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61567 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3?,4?,5?,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +61567 InChIKey NBSCHQHZLSJFNQ-KNZZERQRSA-L Marvin 26.1 7 2026-09-22 +61574 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +61574 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +61574 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-22 +61586 SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-22 +61586 InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-22 +61586 InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-22 +61589 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +61589 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +61589 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-22 +61593 SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +61593 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +61593 InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-22 +61610 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H102N3O33R 0 Marvin 26.1 7 2026-09-22 +61623 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +61623 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +61623 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-22 +61631 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +61663 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +61663 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +61663 InChIKey QIGJYVCQYDKYDW-LBGGPIGOSA-N Marvin 26.1 7 2026-09-22 +61665 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-22 +61665 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-22 +61665 InChIKey VKSIIEJIUCAGDU-INGYFCGZSA-M Marvin 26.1 7 2026-09-22 +61669 SMILE CCC(C)C#N C5H9N 0 Marvin 26.1 7 2026-09-22 +61669 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3 C5H9N 0 Marvin 26.1 7 2026-09-22 +61669 InChIKey RCEJCSULJQNRQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +61674 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +61674 InChI InChI=1S/C22H20O11/c1-30-19-13(32-22-18(27)16(25)17(26)20(33-22)21(28)29)8-12-14(15(19)24)10(23)7-11(31-12)9-5-3-2-4-6-9/h2-8,16-18,20,22,24-27H,1H3,(H,28,29)/p-2/t16-,17-,18+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +61674 InChIKey QXIPXNZUEQYPLZ-QSUZLTIMSA-L Marvin 26.1 7 2026-09-22 +61677 SMILE CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]3[C@@H](C2)[C@@]13C C15H24 0 Marvin 26.1 7 2026-09-22 +61677 InChI InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,14-,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61677 InChIKey KWFJIXPIFLVMPM-PFNKYVCDSA-N Marvin 26.1 7 2026-09-22 +61678 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +61678 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61678 InChIKey DGZBGCMPRYFWFF-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +61679 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +61679 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61679 InChIKey YMBFCQPIMVLNIU-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +61680 SMILE C[C@H]1CCC[C@@]2(C)CCC=CC12 C12H20 0 Marvin 26.1 7 2026-09-22 +61680 InChI InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 C12H20 0 Marvin 26.1 7 2026-09-22 +61680 InChIKey HDVGBFCTHLFNEE-ASKATJPDSA-N Marvin 26.1 7 2026-09-22 +61682 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C49H76O4 0 Marvin 26.1 7 2026-09-22 +61682 InChI InChI=1S/C49H76O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34,50-51H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H76O4 0 Marvin 26.1 7 2026-09-22 +61682 InChIKey LOJUQFSPYHMHEO-SGHXUWJISA-N Marvin 26.1 7 2026-09-22 +61683 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-22 +61683 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-22 +61683 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-22 +61684 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C51H74O2 0 Marvin 26.1 7 2026-09-22 +61684 InChI InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H74O2 0 Marvin 26.1 7 2026-09-22 +61684 InChIKey OIEZRVBFVPGODT-WQWYCSGDSA-N Marvin 26.1 7 2026-09-22 +61685 SMILE CC(C)[C@H]1CC[C@H](C)C2=CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +61685 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61685 InChIKey JUQGWBAOQUBVFP-GZBFAFLISA-N Marvin 26.1 7 2026-09-22 +61686 SMILE CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +61686 InChI InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +61686 InChIKey COGPRPSWSKLKTF-GBJTYRQASA-N Marvin 26.1 7 2026-09-22 +61687 SMILE CC(C)[C@H]1CC[C@@H](C)[C@@H]2CC=C(C)C=C12 C15H24 0 Marvin 26.1 7 2026-09-22 +61687 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,9-10,12-14H,6-8H2,1-4H3/t12-,13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61687 InChIKey JOCWPECWTZZSSX-MCIONIFRSA-N Marvin 26.1 7 2026-09-22 +61688 SMILE CC(C)[C@H]1CC[C@@H](C)[C@@H]2CCC(=C)C=C12 C15H24 0 Marvin 26.1 7 2026-09-22 +61688 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,12-14H,3,5-8H2,1-2,4H3/t12-,13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61688 InChIKey RNDFUOKDULDZPR-MCIONIFRSA-N Marvin 26.1 7 2026-09-22 +61690 SMILE CC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@]21C C15H24 0 Marvin 26.1 7 2026-09-22 +61690 InChI InChI=1S/C15H24/c1-11-6-9-13(2)10-12(11)14(3)7-5-8-15(13,14)4/h6,12H,5,7-10H2,1-4H3/t12-,13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61690 InChIKey RMKQBFUAKZOVPQ-APIJFGDWSA-N Marvin 26.1 7 2026-09-22 +61694 SMILE [NH3+][C@@H](CS)C([O-])=NCC([O-])=O C5H9N2O3S -1 Marvin 26.1 7 2026-09-22 +61694 InChI InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3S -1 Marvin 26.1 7 2026-09-22 +61694 InChIKey ZUKPVRWZDMRIEO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +61696 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC[NH2+]1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-22 +61696 InChI InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-22 +61696 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +61698 SMILE O[C@@H](COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-22 +61698 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5+/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-22 +61698 InChIKey KIENGQUGHPTFGC-JLAZNSOCSA-K Marvin 26.1 7 2026-09-22 +61699 SMILE C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +61699 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61699 InChIKey SPCXZDDGSGTVAW-XIDUGBJDSA-N Marvin 26.1 7 2026-09-22 +61700 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +61700 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61700 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-22 +61705 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-22 +61705 InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-22 +61705 InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-22 +61708 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-22 +61708 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-22 +61708 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-22 +61715 SMILE [Fe].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-22 +61715 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 -1 Marvin 26.1 7 2026-09-22 +61715 InChIKey SUDHETGNQLJKGW-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 +61720 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]C(\C=C4/N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-22 +61720 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29-,42-27-,44-28-,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51?;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-22 +61720 InChIKey OUXZONITYAKFCL-PABLJJIKSA-O Marvin 26.1 7 2026-09-22 +61721 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-22 +61721 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-22 +61721 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-22 +61723 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-22 +61723 InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-22 +61723 InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-22 +61737 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +61737 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61737 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-22 +61746 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +61746 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +61746 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +61748 SMILE CCCCC\C=C\C=O C8H14O 0 Marvin 26.1 7 2026-09-22 +61748 InChI InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+ C8H14O 0 Marvin 26.1 7 2026-09-22 +61748 InChIKey LVBXEMGDVWVTGY-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +61761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-22 +61761 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-22 +61761 InChIKey IGWCSVFNNDSUBK-WFOXJJRZSA-M Marvin 26.1 7 2026-09-22 +61796 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-22 +61796 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-22 +61796 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-22 +61873 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-22 +61873 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-22 +61873 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-22 +61891 SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2R2 1 Marvin 26.1 7 2026-09-22 +61897 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4OR2 2 Marvin 26.1 7 2026-09-22 +61904 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-22 +61904 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 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+61952 InChI InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-22 +61952 InChIKey FTNIPWXXIGNQQF-DWTFCAFKSA-N Marvin 26.1 7 2026-09-22 +61953 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C36H62O31 0 Marvin 26.1 7 2026-09-22 +61953 InChI InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32-,33-,34-,35-,36-/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-22 +61953 InChIKey OCIBBXPLUVYKCH-QXVNYKTNSA-N Marvin 26.1 7 2026-09-22 +61954 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C42H72O36 0 Marvin 26.1 7 2026-09-22 +61954 InChI InChI=1S/C42H72O36/c43-1-8-15(50)16(51)24(59)37(67-8)74-31-10(3-45)69-39(26(61)18(31)53)76-33-12(5-47)71-41(28(63)20(33)55)78-35-14(7-49)72-42(29(64)22(35)57)77-34-13(6-48)70-40(27(62)21(34)56)75-32-11(4-46)68-38(25(60)19(32)54)73-30-9(2-44)66-36(65)23(58)17(30)52/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42-/m1/s1 C42H72O36 0 Marvin 26.1 7 2026-09-22 +61954 InChIKey BNABBHGYYMZMOA-AHIHXIOASA-N Marvin 26.1 7 2026-09-22 +61961 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +61963 SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +61965 SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2R2 0 Marvin 26.1 7 2026-09-22 +61967 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3R2S 0 Marvin 26.1 7 2026-09-22 +61968 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61968 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +61968 InChIKey SSOCUKXLUZQJHU-AOVQAXKGSA-I Marvin 26.1 7 2026-09-22 +61970 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +61970 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +61970 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-22 +61973 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2R2S 1 Marvin 26.1 7 2026-09-22 +61976 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +61977 SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5PR2 -1 Marvin 26.1 7 2026-09-22 +61983 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +61983 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10-,11+,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +61983 InChIKey VFGFFQOPKZHQLZ-RNWYCLNJSA-J Marvin 26.1 7 2026-09-22 +61984 SMILE CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O C11H19O7P2 -3 Marvin 26.1 7 2026-09-22 +61984 InChI InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C11H19O7P2 -3 Marvin 26.1 7 2026-09-22 +61984 InChIKey PRUWPPRJQIGKNB-ZHACJKMWSA-K Marvin 26.1 7 2026-09-22 +61985 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +61985 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +61985 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +61987 SMILE CC1(C)[C@@H]2CC[C@@]1(C)[C@](C)(O)C2 C11H20O 0 Marvin 26.1 7 2026-09-22 +61987 InChI InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m1/s1 C11H20O 0 Marvin 26.1 7 2026-09-22 +61987 InChIKey LFYXNXGVLGKVCJ-FBIMIBRVSA-N Marvin 26.1 7 2026-09-22 +61988 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +61988 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +61988 InChIKey LUEWUZLMQUOBSB-ZLBHSGTGSA-N Marvin 26.1 7 2026-09-22 +61990 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-22 +61990 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-22 +61990 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-22 +61994 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +61994 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +61994 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-22 +61997 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-22 +61997 InChI InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-8/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-22 +61997 InChIKey UMRPQNDYTAXFNB-AVRUCYGASA-F Marvin 26.1 7 2026-09-22 +61998 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-22 +61998 InChI InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-22 +61998 InChIKey GBPUUSBSBGYHGL-LWVOWAJNSA-D Marvin 26.1 7 2026-09-22 +61999 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-22 +61999 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-22 +61999 InChIKey QHKUHEQURQLSFA-WAOODQFWSA-D Marvin 26.1 7 2026-09-22 +62000 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-22 +62000 InChI InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-12/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92+,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,136-,137-/m1/s1 C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-22 +62000 InChIKey PGWHDOSYAOIVFB-QKGFAXFKSA-B Marvin 26.1 7 2026-09-22 +62001 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-22 +62001 InChI InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-12/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93+,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139-,142-,143-/m1/s1 C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-22 +62001 InChIKey ANYWVBWOMFKRSV-MAMQQNSWSA-B Marvin 26.1 7 2026-09-22 +62002 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-22 +62002 InChI InChI=1S/C149H270N2O78P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-104(169)208-88(66-60-54-48-42-35-29-23-17-11-5)72-106(171)215-132-108(151-102(167)71-87(65-59-53-47-41-34-28-22-16-10-4)207-103(168)67-61-55-49-43-36-30-24-18-12-6)138(204-82-98-112(175)131(214-105(170)70-86(159)64-58-52-46-40-33-27-21-15-9-3)107(139(211-98)229-233(200,201)202)150-101(166)69-85(158)63-57-51-45-39-32-26-20-14-8-2)213-100(130(132)226-230(191,192)193)84-206-148(146(187)188)74-95(223-149(147(189)190)73-89(160)109(172)125(224-149)91(162)76-153)129(128(225-148)93(164)78-155)219-144-122(185)134(136(227-231(194,195)196)126(217-144)92(163)77-154)222-145-123(186)135(137(228-232(197,198)199)127(218-145)94(165)81-203-141-119(182)116(179)117(180)124(216-141)90(161)75-152)221-143-121(184)133(220-142-120(183)115(178)111(174)97(80-157)210-142)113(176)99(212-143)83-205-140-118(181)114(177)110(173)96(79-156)209-140/h85-100,107-145,152-165,172-186H,7-84H2,1-6H3,(H,150,166)(H,151,167)(H,187,188)(H,189,190)(H2,191,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)/p-12/t85-,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97-,98-,99-,100-,107-,108-,109-,110+,111-,112-,113-,114+,115+,116+,117+,118-,119+,120-,121-,122+,123+,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138-,139-,140+,141+,142-,143-,144-,145-,148-,149-/m1/s1 C149H258N2O78P4 -12 Marvin 26.1 7 2026-09-22 +62002 InChIKey SCHCLYNSYWDAGC-BYLJMSECSA-B Marvin 26.1 7 2026-09-22 +62003 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)COC5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](OC5O[C@H](COC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-22 +62003 InChI 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C155H268N2O83P4 -12 Marvin 26.1 7 2026-09-22 +62003 InChIKey DNFPUONWCBGXPM-AZUGHDOASA-B Marvin 26.1 7 2026-09-22 +62004 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]4O[C@H]([C@@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-22 +62004 InChI InChI=1S/C162H292N2O89P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-108(184)229-90(66-60-54-48-42-35-29-23-17-11-5)72-110(186)237-142-112(164-106(182)71-89(65-59-53-47-41-34-28-22-16-10-4)228-107(183)67-61-55-49-43-36-30-24-18-12-6)149(224-84-102-117(191)141(236-109(185)70-88(173)64-58-52-46-40-33-27-21-15-9-3)111(150(232-102)253-257(220,221)222)163-105(181)69-87(172)63-57-51-45-39-32-26-20-14-8-2)235-104(140(142)250-254(211,212)213)86-227-161(159(207)208)74-98(247-162(160(209)210)73-91(174)113(187)135(248-162)94(177)77-167)139(138(249-161)96(179)79-169)242-156-131(205)144(147(251-255(214,215)216)136(240-156)95(178)78-168)245-157-132(206)145(148(252-256(217,218)219)137(241-157)97(180)82-223-152-127(201)121(195)124(198)133(238-152)92(175)75-165)244-155-130(204)143(118(192)103(234-155)85-225-151-126(200)119(193)114(188)99(80-170)230-151)243-158-146(123(197)115(189)100(81-171)231-158)246-154-129(203)120(194)116(190)101(233-154)83-226-153-128(202)122(196)125(199)134(239-153)93(176)76-166/h87-104,111-158,165-180,187-206H,7-86H2,1-6H3,(H,163,181)(H,164,182)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-12/t87-,88-,89-,90-,91-,92+,93+,94-,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126-,127+,128+,129-,130-,131+,132+,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145-,146-,147-,148-,149-,150-,151+,152+,153+,154-,155-,156-,157-,158-,161-,162-/m1/s1 C162H280N2O89P4 -12 Marvin 26.1 7 2026-09-22 +62004 InChIKey CEMLXOTXCUORFY-GRKFJNPXSA-B Marvin 26.1 7 2026-09-22 +62031 SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +62037 SMILE OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +62037 InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +62037 InChIKey HIWPGCMGAMJNRG-FZFXURTHSA-N Marvin 26.1 7 2026-09-22 +62041 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 +62041 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 +62041 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-22 +62046 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-22 +62046 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-22 +62046 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-22 +62047 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +62047 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17+,21+,22+,23-,27+/m0/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +62047 InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-J Marvin 26.1 7 2026-09-22 +62075 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62075 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62075 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-22 +62077 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62077 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62077 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-22 +62090 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-22 +62090 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +62090 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +62091 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +62091 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +62091 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +62111 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O7 0 Marvin 26.1 7 2026-09-22 +62111 InChI InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1 C8H14O7 0 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +62150 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62208 SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +62208 InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +62208 InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62209 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-22 +62209 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-22 +62209 InChIKey YAISMNQCMHVVLO-ODFVJXNFSA-C Marvin 26.1 7 2026-09-22 +62210 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-22 +62210 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-22 +62210 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62211 SMILE [O-]C(=O)CC#C C4H3O2 -1 Marvin 26.1 7 2026-09-22 +62211 InChI InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)/p-1 C4H3O2 -1 Marvin 26.1 7 2026-09-22 +62211 InChIKey KKAHGSQLSTUDAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62213 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-22 +62213 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-22 +62213 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +62214 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +62214 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +62214 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +62216 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-22 +62216 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-22 +62216 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62217 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-22 +62217 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-22 +62217 InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N Marvin 26.1 7 2026-09-22 +62219 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-22 +62219 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-22 +62219 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62220 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-22 +62220 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-22 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+62224 SMILE CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +62224 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +62224 InChIKey OZQAPQSEYFAMCY-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +62225 SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +62225 InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +62225 InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +62226 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +62226 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +62226 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +62227 SMILE C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-22 +62227 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-22 +62227 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-22 +62230 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +62230 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +62230 InChIKey JAGVZTPGBCMIPN-LRJDVEEWSA-L Marvin 26.1 7 2026-09-22 +62233 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +62233 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +62233 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-22 +62234 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-22 +62234 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-22 +62234 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-22 +62235 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-22 +62235 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-22 +62235 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-22 +62236 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +62236 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +62236 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-22 +62237 SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2R4 -2 Marvin 26.1 7 2026-09-22 +62241 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +62241 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +62241 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-22 +62242 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62242 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62242 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-22 +62243 SMILE CCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62243 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-6+,9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62243 InChIKey HOQIPZYVEOMJGX-FPWOLYQWSA-I Marvin 26.1 7 2026-09-22 +62244 SMILE CCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62244 InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8+,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62244 InChIKey FASAKYLWSRDQOH-PPQZQFPZSA-I Marvin 26.1 7 2026-09-22 +62245 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-22 +62245 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-22 +62245 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-22 +62246 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-22 +62246 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-22 +62246 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +62247 SMILE C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6O4P -1 Marvin 26.1 7 2026-09-22 +62247 InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/p-1/t2-,3+/m0/s1 C3H6O4P -1 Marvin 26.1 7 2026-09-22 +62247 InChIKey YMDXZJFXQJVXBF-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +62248 SMILE [O-]C(=O)c1cccc2nc3ccccc3nc12 C13H7N2O2 -1 Marvin 26.1 7 2026-09-22 +62248 InChI InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)/p-1 C13H7N2O2 -1 Marvin 26.1 7 2026-09-22 +62248 InChIKey JGCSKOVQDXEQHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62250 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-22 +62250 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-22 +62250 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-22 +62259 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62259 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62259 InChIKey MGSDFCKWGHNUSM-GJGMMKECSA-M Marvin 26.1 7 2026-09-22 +62262 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 C30H50O 0 Marvin 26.1 7 2026-09-22 +62262 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62262 InChIKey MCSMMGJCXCBSKD-XCHVDQMNSA-N Marvin 26.1 7 2026-09-22 +62263 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62263 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62263 InChIKey PHTAQVMXYWFMHF-GJGMMKECSA-M Marvin 26.1 7 2026-09-22 +62265 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62265 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)35-16-8(4-23)33-18(31)9(21-6(2)24)17(16)36-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62265 InChIKey CFDVGUXRLQWLJX-QGTNPELVSA-M Marvin 26.1 7 2026-09-22 +62286 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-22 +62286 InChI InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-22 +62286 InChIKey BKUSIKGSPSFQAC-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +62287 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62287 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +62287 InChIKey HBBOZFUQJDYASD-QGTNPELVSA-M Marvin 26.1 7 2026-09-22 +62338 SMILE [NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O C9H10NO6P -2 Marvin 26.1 7 2026-09-22 +62338 InChI InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 C9H10NO6P -2 Marvin 26.1 7 2026-09-22 +62338 InChIKey DCWXELXMIBXGTH-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +62346 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +62346 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +62346 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-22 +62372 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +62372 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +62372 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-22 +62375 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +62375 InChI 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InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +62413 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +62414 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +62414 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +62414 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-22 +62416 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +62416 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +62416 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-22 +62417 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +62417 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +62417 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-22 +62418 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62418 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62418 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +62421 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +62421 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +62421 InChIKey JLIDBLDQVAYHNE-IBPUIESWSA-M Marvin 26.1 7 2026-09-22 +62423 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +62423 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +62423 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62432 SMILE C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +62432 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7+ C15H19O4 -1 Marvin 26.1 7 2026-09-22 +62432 InChIKey JLIDBLDQVAYHNE-WEYXYWBQSA-M Marvin 26.1 7 2026-09-22 +62436 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-22 +62436 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19?,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-22 +62436 InChIKey HLVPIMVSSMJFPS-VONZRBOSSA-N Marvin 26.1 7 2026-09-22 +62437 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-22 +62437 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7+/t14-,16-,17+,18-,19+,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-22 +62437 InChIKey HLVPIMVSSMJFPS-CCXFUJSKSA-N Marvin 26.1 7 2026-09-22 +62440 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C30H50O4 0 Marvin 26.1 7 2026-09-22 +62440 InChI InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1 C30H50O4 0 Marvin 26.1 7 2026-09-22 +62440 InChIKey CDDWAYFUFNQLRZ-KJVHGCRFSA-N Marvin 26.1 7 2026-09-22 +62441 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +62441 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +62441 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-22 +62443 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C36H57O10 -1 Marvin 26.1 7 2026-09-22 +62443 InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O10 -1 Marvin 26.1 7 2026-09-22 +62443 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M Marvin 26.1 7 2026-09-22 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InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M Marvin 26.1 7 2026-09-22 +62447 SMILE CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H50 0 Marvin 26.1 7 2026-09-22 +62447 InChI InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-22 +62447 InChIKey SEXOMBPXHYAKHY-YCJSVCQFSA-N Marvin 26.1 7 2026-09-22 +62448 SMILE [O-]C(=O)c1c[nH]c2ccccc12 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +62448 InChI InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +62448 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62449 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-22 +62449 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-22 +62449 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-22 +62450 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-22 +62450 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-22 +62450 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-22 +62452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +62452 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62452 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-22 +62455 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62455 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62455 InChIKey QMUXVPRGNJLGRT-PNTWTTAKSA-N Marvin 26.1 7 2026-09-22 +62456 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +62456 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62456 InChIKey WSPRAEIJBDUDRX-FBJXRMALSA-N Marvin 26.1 7 2026-09-22 +62457 SMILE CC(C)=CCC\C(C)=C1\CC[C@@]2(C)[C@H]1CC[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +62457 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23-,24-,25-,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +62457 InChIKey CKYVHRSYUPJCLG-PTZNGALWSA-N Marvin 26.1 7 2026-09-22 +62458 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +62458 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +62458 InChIKey ZEGUWBQDYDXBNS-FVFJQADASA-N Marvin 26.1 7 2026-09-22 +62459 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +62459 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +62459 InChIKey NTWLPZMPTFQYQI-FLZFTVBESA-N Marvin 26.1 7 2026-09-22 +62462 SMILE Nc1nc(O)[nH]c2ncnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-22 +62462 InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-22 +62462 InChIKey DRAVOWXCEBXPTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62463 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/C=C(\C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +62463 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H58 0 Marvin 26.1 7 2026-09-22 +62463 InChIKey ATCICVFRSJQYDV-IFJQPPEWSA-N Marvin 26.1 7 2026-09-22 +62466 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +62466 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H56 0 Marvin 26.1 7 2026-09-22 +62466 InChIKey OAIJSZIZWZSQBC-BYUNHUQQSA-N Marvin 26.1 7 2026-09-22 +62474 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-22 +62474 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-22 +62474 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-22 +62478 SMILE C[C@@H]1O[C@@H](O)[C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C12H17O10 -1 Marvin 26.1 7 2026-09-22 +62478 InChI InChI=1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/t3-,4-,6-,7+,8+,9+,11+,12+/m0/s1 C12H17O10 -1 Marvin 26.1 7 2026-09-22 +62478 InChIKey PBUKNNGDHZLXKG-UYKOWFBBSA-M Marvin 26.1 7 2026-09-22 +62480 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-22 +62480 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +62480 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +62481 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-22 +62481 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-22 +62481 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-22 +62497 SMILE CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +62497 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +62497 InChIKey OLFAGKNOXHVNHG-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +62500 SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62500 InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62500 InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +62501 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-22 +62501 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-22 +62501 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +62505 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-22 +62505 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-22 +62505 InChIKey IKOGZSUEGBDVQU-XZXJNJSQSA-N Marvin 26.1 7 2026-09-22 +62507 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 -1 Marvin 26.1 7 2026-09-22 +62507 InChI InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)45-21-11(27-8(3)30)23(39)42-10(5-29)20(21)44-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/p-1/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23?,24-,25-,26-/m0/s1 C26H44NO19 -1 Marvin 26.1 7 2026-09-22 +62507 InChIKey SRHNADOZAAWYLV-VIXGDSECSA-M Marvin 26.1 7 2026-09-22 +62510 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-22 +62510 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-22 +62510 InChIKey DDXCFDOPXBPUJC-CECBSOHTSA-M Marvin 26.1 7 2026-09-22 +62514 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +62514 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +62514 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-22 +62517 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-22 +62517 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-22 +62517 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +62523 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +62523 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +62523 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-22 +62526 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-22 +62526 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-22 +62526 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-22 +62527 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +62527 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-22 +62527 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62531 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +62531 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +62531 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-22 +62537 SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9PR3 -1 Marvin 26.1 7 2026-09-22 +62543 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62543 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62543 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +62548 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62548 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62548 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +62554 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-22 +62554 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-22 +62554 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-22 +62555 SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62555 InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62555 InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +62558 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62558 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62558 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-22 +62571 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28R 0 Marvin 26.1 7 2026-09-22 +62573 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +62573 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +62573 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-22 +62576 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +62576 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +62576 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-22 +62600 SMILE OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +62600 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +62600 InChIKey RJDBNSZFZDWPFL-CECBSOHTSA-K Marvin 26.1 7 2026-09-22 +62602 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-22 +62602 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-22 +62602 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-22 +62611 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62611 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62611 InChIKey WWEOGFZEFHPUAM-UQCJFRAESA-I Marvin 26.1 7 2026-09-22 +62612 SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +62612 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +62612 InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +62613 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62613 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62613 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-22 +62614 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62614 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62614 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-22 +62615 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62615 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62615 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +62616 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62616 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62616 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-22 +62617 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62617 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62617 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-22 +62619 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62619 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +62619 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +62620 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62620 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +62620 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +62621 SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +62621 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +62621 InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +62622 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +62622 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +62622 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62624 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +62624 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +62624 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +62626 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +62626 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +62626 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +62631 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +62631 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +62631 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +62637 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +62637 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +62637 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +62638 SMILE C[C@@H](CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +62638 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +62638 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +62639 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +62639 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +62639 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-22 +62641 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-22 +62641 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-22 +62641 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62649 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C57H99N2O32R 0 Marvin 26.1 7 2026-09-22 +62727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 +62727 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 +62727 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-22 +62735 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-22 +62735 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +62735 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-22 +62738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-22 +62738 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-22 +62738 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-22 +62740 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-22 +62740 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-22 +62740 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-22 +62742 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-22 +62742 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-22 +62742 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-22 +62743 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-22 +62743 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-22 +62743 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-22 +62745 SMILE [O-]C(=O)C[NH2+]CC([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +62745 InChI InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +62745 InChIKey NBZBKCUXIYYUSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +62753 SMILE CC1=CCC2C3C1C2(C)CCCC3(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +62753 InChI InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +62753 InChIKey HICYDYJTCDBHMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +62756 SMILE CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +62756 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +62756 InChIKey YMBFCQPIMVLNIU-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +62760 SMILE C[C@H](CCC=C(C)C)C1=CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +62760 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +62760 InChIKey JXZQZARENYGJMK-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +62762 SMILE C[C@@H]1CC[C@H]2[C@]11CC[C@H](C1)C(=C)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +62762 InChI InChI=1S/C15H24/c1-10-5-6-13-14(3,4)11(2)12-7-8-15(10,13)9-12/h10,12-13H,2,5-9H2,1,3-4H3/t10-,12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +62762 InChIKey RFSYBMDOYOBTCL-OPQSFPLASA-N Marvin 26.1 7 2026-09-22 +62766 SMILE 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InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-22 +63166 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-22 +63167 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +63167 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +63167 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-22 +63168 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +63168 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +63168 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-22 +63177 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +63177 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +63177 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-22 +63178 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +63178 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +63178 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-22 +63180 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +63180 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +63180 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-22 +63184 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +63184 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +63184 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-22 +63190 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +63190 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63190 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-22 +63196 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-22 +63196 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +63196 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-22 +63203 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +63203 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63203 InChIKey WRHGORWNJGOVQY-RBSFLKMASA-N Marvin 26.1 7 2026-09-22 +63205 SMILE CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +63205 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63205 InChIKey WRHGORWNJGOVQY-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +63212 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +63212 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +63212 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +63217 SMILE CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63217 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63217 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-22 +63224 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +63224 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +63224 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +63241 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-22 +63241 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +63241 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-22 +63243 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-22 +63243 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +63243 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-22 +63244 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-22 +63244 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +63244 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-22 +63245 SMILE Cc1ccc(O)cc1CCC1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +63245 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +63245 InChIKey ZWXONJFCJAGEBA-RRSHCKCTSA-N Marvin 26.1 7 2026-09-22 +63252 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +63252 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +63252 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-22 +63255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +63255 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +63255 InChIKey IFFFDKYRRUVOFP-NOQDIWQESA-H Marvin 26.1 7 2026-09-22 +63257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CC=CCC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +63257 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +63257 InChIKey XYGQIZWAZKPGNV-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +63260 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +63260 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +63260 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-22 +63262 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +63262 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +63262 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-22 +63263 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +63263 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +63263 InChIKey DLGJWSVWTWEWBJ-MUODBDBBSA-L Marvin 26.1 7 2026-09-22 +63265 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63265 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63265 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-22 +63267 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +63267 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +63267 InChIKey BUJZTFINDCQRGP-MUODBDBBSA-K Marvin 26.1 7 2026-09-22 +63268 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63268 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63268 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-22 +63269 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +63269 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +63269 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-22 +63270 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +63270 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +63270 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-22 +63274 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +63274 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +63274 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-22 +63277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +63277 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +63277 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-22 +63278 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-22 +63278 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-22 +63278 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-22 +63280 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +63280 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +63280 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-22 +63282 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +63282 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +63282 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-22 +63283 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +63283 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +63283 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-22 +63303 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +63303 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +63303 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-22 +63304 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63304 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63304 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-22 +63305 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63305 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +63305 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-22 +63307 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO6 1 Marvin 26.1 7 2026-09-22 +63307 InChI InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1 C25H44NO6 1 Marvin 26.1 7 2026-09-22 +63307 InChIKey DZGHWPQKGWXOHD-NHLONWFASA-O Marvin 26.1 7 2026-09-22 +63308 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C36H60NO11 1 Marvin 26.1 7 2026-09-22 +63308 InChI InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C36H60NO11 1 Marvin 26.1 7 2026-09-22 +63308 InChIKey FPIDCOOKEJFXFI-WKUFBULYSA-O Marvin 26.1 7 2026-09-22 +6331 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +6331 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +6331 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +63310 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-22 +63310 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-22 +63310 InChIKey DBTIHDIIXPQOFR-JMHKOBKLSA-O Marvin 26.1 7 2026-09-22 +63311 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C35H58NO11 1 Marvin 26.1 7 2026-09-22 +63311 InChI InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C35H58NO11 1 Marvin 26.1 7 2026-09-22 +63311 InChIKey ORPUAOXOPLNKNG-GEUQSOIWSA-O Marvin 26.1 7 2026-09-22 +63323 SMILE CCCCC\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63323 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63323 InChIKey JGUNZIWGNMQSBM-WXUVIADPSA-M Marvin 26.1 7 2026-09-22 +63324 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63324 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +63324 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-22 +63325 SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +63325 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +63325 InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +63328 SMILE Oc1c([*])c([*])c(C2=C([*])Oc3c([*])c([*])c([*])c([*])c3C2=O)c([*])c1[*] C15HO3R9 0 Marvin 26.1 7 2026-09-22 +63389 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +63389 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +63389 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-22 +63410 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +63416 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-22 +63416 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-22 +63416 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +63417 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +63417 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +63417 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-22 +63443 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +63443 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63443 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-22 +63444 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +63444 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63444 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-22 +63445 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +63445 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63445 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-22 +63446 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-22 +63446 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13+,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +63446 InChIKey KONGRWVLXLWGDV-BYGOPZEFSA-N Marvin 26.1 7 2026-09-22 +63447 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +63447 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63447 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-22 +63458 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +63458 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +63458 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-22 +63459 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +63459 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63459 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-22 +63460 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +63460 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63460 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-22 +63461 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +63461 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63461 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-22 +63462 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63462 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63462 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-22 +63463 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63463 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63463 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-22 +63464 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-22 +63464 InChI InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63464 InChIKey BMTRRCREWLAQBX-CHJNBIAGSA-N Marvin 26.1 7 2026-09-22 +63465 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +63465 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63465 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-22 +63466 SMILE CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +63466 InChI InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63466 InChIKey BVMWOSNBDNNUBA-NBANTFJXSA-N Marvin 26.1 7 2026-09-22 +63467 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63467 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63467 InChIKey JOCIRBSYAYKMEF-YDPPSCFKSA-N Marvin 26.1 7 2026-09-22 +63468 SMILE C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +63468 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63468 InChIKey DICCPNLDOZNSML-CEEMYSEHSA-N Marvin 26.1 7 2026-09-22 +63527 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-22 +63527 InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-22 +63527 InChIKey RZCIEJXAILMSQK-JXOAFFINSA-I Marvin 26.1 7 2026-09-22 +63528 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +63528 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +63528 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +63552 SMILE CC(=O)C(=O)c1ccccc1 C9H8O2 0 Marvin 26.1 7 2026-09-22 +63552 InChI InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 C9H8O2 0 Marvin 26.1 7 2026-09-22 +63552 InChIKey BVQVLAIMHVDZEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +63553 SMILE CC(O)C(=O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +63553 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,10H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +63553 InChIKey WLVPRARCUSRDNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +63558 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-22 +63558 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-22 +63558 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +63559 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-22 +63559 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-22 +63559 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +63576 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +63576 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +63576 InChIKey VRKQBSISJQUWFI-QUYVBRFLSA-L Marvin 26.1 7 2026-09-22 +63590 SMILE CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +63590 InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +63590 InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-22 +63641 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +63641 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +63641 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-22 +63656 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +63656 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +63656 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-22 +63658 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-22 +63658 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +63658 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-22 +63659 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-22 +63659 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +63659 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-22 +63660 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C23H35O7 -1 Marvin 26.1 7 2026-09-22 +63660 InChI InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-22 +63660 InChIKey TUZYXOIXSAXUGO-PZAWKZKUSA-M Marvin 26.1 7 2026-09-22 +63662 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +63662 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +63662 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-22 +63663 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-22 +63663 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-22 +63663 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-22 +63664 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-22 +63664 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +63664 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-22 +63665 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-22 +63665 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-22 +63665 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-22 +63668 SMILE CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)[C@H]2CC1)C(O)O C20H32O2 0 Marvin 26.1 7 2026-09-22 +63668 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-18,21-22H,5-6,8-11H2,1-4H3/t16-,17+,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +63668 InChIKey CPTVDNMRGYWJCH-ONCXSQPRSA-N Marvin 26.1 7 2026-09-22 +63670 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3ccccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO9 0 Marvin 26.1 7 2026-09-22 +63670 InChI InChI=1S/C14H17NO9/c16-5-8-9(17)10(18)11(19)13(23-8)24-14-12(20)15(21)6-3-1-2-4-7(6)22-14/h1-4,8-11,13-14,16-19,21H,5H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO9 0 Marvin 26.1 7 2026-09-22 +63670 InChIKey OUSLYTBGQGKTME-TWTZXXGESA-N Marvin 26.1 7 2026-09-22 +63671 SMILE OC[C@H]1O[C@@H](O[C@H]2Oc3cc(O)ccc3N(O)C2=O)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO10 0 Marvin 26.1 7 2026-09-22 +63671 InChI InChI=1S/C14H17NO10/c16-4-8-9(18)10(19)11(20)13(24-8)25-14-12(21)15(22)6-2-1-5(17)3-7(6)23-14/h1-3,8-11,13-14,16-20,22H,4H2/t8-,9-,10+,11-,13+,14-/m1/s1 C14H17NO10 0 Marvin 26.1 7 2026-09-22 +63671 InChIKey YCPMEKOJGFYFJJ-TWTZXXGESA-N Marvin 26.1 7 2026-09-22 +63672 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +63672 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-22 +63672 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +63676 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +63676 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +63676 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +63677 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-22 +63677 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-22 +63677 InChIKey CLQUUOKNEOQBSW-KEGKUKQHSA-O Marvin 26.1 7 2026-09-22 +63680 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +63680 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +63680 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-22 +63682 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +63682 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +63682 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-22 +63683 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-22 +63683 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +63683 InChIKey KPOGKOXAZMFZNM-ATPOGHATSA-N Marvin 26.1 7 2026-09-22 +63690 SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +63690 InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +63690 InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-22 +63692 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-22 +63692 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-22 +63692 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-22 +63693 SMILE C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-22 +63693 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-22 +63693 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-22 +63694 SMILE C[NH2+]C[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +63694 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +63694 InChIKey YRCWQPVGYLYSOX-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +63696 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +63696 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63696 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +63701 SMILE CC1=CC=C(CC1)[C@@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +63701 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63701 InChIKey DYQFFTPJVWEYMH-OAHLLOKOSA-N Marvin 26.1 7 2026-09-22 +63702 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-22 +63702 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +63702 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-22 +63703 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +63703 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63703 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +63704 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +63704 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +63709 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-22 +63710 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +63710 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63710 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-22 +63711 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +63711 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +63711 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +63712 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63712 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +63712 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-22 +63714 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +63714 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +63714 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +63715 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-22 +63715 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-22 +63715 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +63724 SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)c12 C20H19N5O6 -2 Marvin 26.1 7 2026-09-22 +63724 InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H7,21,22,23,24,25,26,27,28,29,30,31)/p-2/t13-/m0/s1 C20H19N5O6 -2 Marvin 26.1 7 2026-09-22 +63724 InChIKey MHOKZADPGPVIBF-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +63727 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +63727 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +63727 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +63740 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +63740 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +63740 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-22 +63775 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H82O10 0 Marvin 26.1 7 2026-09-22 +63775 InChI InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39,42-46,49-51H,3-16,21-37H2,1-2H3/b19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H82O10 0 Marvin 26.1 7 2026-09-22 +63775 InChIKey FYKCSQSTKDUTFT-KMILUJHCSA-N Marvin 26.1 7 2026-09-22 +63796 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-22 +63796 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-22 +63796 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-22 +63813 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +63813 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +63813 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-22 +63837 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-22 +63837 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +63837 InChIKey MNRHZPCIEGLWGK-LEKSSAKUSA-N Marvin 26.1 7 2026-09-22 +63838 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +63838 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +63838 InChIKey LFFHZNXDGBQZCO-GXKBHXPCSA-N Marvin 26.1 7 2026-09-22 +63863 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +63863 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +63863 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-22 +63867 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCC C24H47NO3 0 Marvin 26.1 7 2026-09-22 +63867 InChI InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 C24H47NO3 0 Marvin 26.1 7 2026-09-22 +63867 InChIKey NPRJSFWNFTXXQC-QFWQFVLDSA-N Marvin 26.1 7 2026-09-22 +63892 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-22 +63892 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-22 +63892 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-22 +63893 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-22 +63893 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-22 +63893 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-22 +63902 SMILE CC(C)[C@]12C[C@H]1[C@H](C)[C@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-22 +63902 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +63902 InChIKey DZVXRFMREAADPP-AXTSPUMRSA-N Marvin 26.1 7 2026-09-22 +63904 SMILE OCCCCCCCCCCCCCC(O)CC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-22 +63904 InChI InChI=1S/C16H32O4/c17-13-11-9-7-5-3-1-2-4-6-8-10-12-15(18)14-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-22 +63904 InChIKey ZGYXOTYZKRXDBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +63906 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +63906 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +63906 InChIKey GGCLNOIGPMGLDB-GYKMGIIDSA-N Marvin 26.1 7 2026-09-22 +63910 SMILE CC(C)CCCO C6H14O 0 Marvin 26.1 7 2026-09-22 +63910 InChI InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-22 +63910 InChIKey PCWGTDULNUVNBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +63931 SMILE C[C@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +63931 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +63931 InChIKey LHQIJBMDNUYRAM-DZSWIPIPSA-O Marvin 26.1 7 2026-09-22 +63950 SMILE [O-]S(=O)(=O)c1ccccc1\N=N\c1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-22 +63950 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2/b14-13+ C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-22 +63950 InChIKey APPAXLRBULXMAH-BUHFOSPRSA-L Marvin 26.1 7 2026-09-22 +63955 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-22 +63955 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-22 +63955 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64011 SMILE [O-]C(=O)C\C=C/C(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +64011 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-22 +64011 InChIKey QTHJXLFFFTVYJC-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +64016 SMILE O\C(=C\C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +64016 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-22 +64016 InChIKey JBEBGTMCZIGUTK-HSFFGMMNSA-L Marvin 26.1 7 2026-09-22 +64032 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(O)=NCCO C20H37NO2 0 Marvin 26.1 7 2026-09-22 +64032 InChI InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- C20H37NO2 0 Marvin 26.1 7 2026-09-22 +64032 InChIKey KQXDGUVSAAQARU-HZJYTTRNSA-N Marvin 26.1 7 2026-09-22 +64074 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-22 +64074 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-22 +64074 InChIKey IDBZKGQRLBFUFQ-VPHRTNKSSA-L Marvin 26.1 7 2026-09-22 +64075 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-22 +64075 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-22 +64075 InChIKey IDBZKGQRLBFUFQ-MTKBYBFRSA-L Marvin 26.1 7 2026-09-22 +64076 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +64076 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +64076 InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-J Marvin 26.1 7 2026-09-22 +64077 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +64077 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +64077 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-22 +64090 SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-22 +64090 InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +64090 InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64124 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-22 +64124 InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-22 +64124 InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-22 +64180 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-22 +64180 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-22 +64180 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-22 +64181 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-22 +64181 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-22 +64181 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-22 +64182 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-22 +64182 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-22 +64182 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-22 +64183 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-22 +64183 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-22 +64183 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-22 +64221 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +64221 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +64221 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-22 +64223 SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +64223 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +64223 InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +64224 SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64224 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64224 InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +64225 SMILE C[C@@H](O)CC[C@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64225 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9-/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64225 InChIKey NQYDFAGFKCSWGI-RKDXNWHRSA-M Marvin 26.1 7 2026-09-22 +64226 SMILE C[C@@H](O)CC[C@@H](CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64226 InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +64226 InChIKey NQYDFAGFKCSWGI-BDAKNGLRSA-M Marvin 26.1 7 2026-09-22 +64229 SMILE CC1CCC(COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +64229 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +64229 InChIKey BBKYOZJVRPOMGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64230 SMILE C[C@@H]1CC[C@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +64230 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +64230 InChIKey BBKYOZJVRPOMGL-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +64232 SMILE C[C@H]1CC[C@@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +64232 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +64232 InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +64234 SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-22 +64234 InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +64234 InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +64235 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-22 +64235 InChI InChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+ C10H18O2 0 Marvin 26.1 7 2026-09-22 +64235 InChIKey PREUOUJFXMCMSJ-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +64236 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-22 +64236 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +64236 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +64238 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-22 +64238 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +64238 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +64239 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-22 +64239 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-22 +64239 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +64240 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +64240 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +64240 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-22 +64241 SMILE C[C@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +64241 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +64241 InChIKey FNKQXYHWGSIFBK-MRKVFDINSA-O Marvin 26.1 7 2026-09-22 +64253 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C38H58O4 0 Marvin 26.1 7 2026-09-22 +64253 InChI InChI=1S/C38H58O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,39-41H,10-14,16,18,20,22,24,26H2,1-9H3/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H58O4 0 Marvin 26.1 7 2026-09-22 +64253 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SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +64259 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +64259 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +64261 SMILE O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +64261 InChI InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12-,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +64261 InChIKey JYIJIIVLEOETIQ-XDQVBPFNSA-O Marvin 26.1 7 2026-09-22 +64262 SMILE OC1[C@@H]2C[C@@H](CN3[C@@H]2CCCC3=O)[C@@H]2CCCC[NH+]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +64262 InChI InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11+,12-,13+,15?/m0/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +64262 InChIKey LCORZQTZVFOPGT-IZADBBIGSA-O Marvin 26.1 7 2026-09-22 +64263 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +64263 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +64263 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64266 SMILE CC12C3CC(CC13)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-22 +64266 InChI InChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-22 +64266 InChIKey RRBYUSWBLVXTQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64267 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-22 +64267 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-22 +64267 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-22 +64268 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-22 +64268 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-22 +64268 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-22 +64270 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-22 +64270 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-22 +64270 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-22 +64274 SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +64274 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-22 +64274 InChIKey ZZVPZXLETLTSEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64278 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +64278 InChI InChI=1S/C29H23ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H4-,33,34,35,36,37,40,41,42,43,44,45,46,47,48)/q-1/p-3 C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +64278 InChIKey HGCKUBCDMMZCEL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +64279 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C37H68NO12 1 Marvin 26.1 7 2026-09-22 +64279 InChI InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C37H68NO12 1 Marvin 26.1 7 2026-09-22 +64279 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-O Marvin 26.1 7 2026-09-22 +64280 SMILE CC(C)=CC\C=C(/C)C=C C10H16 0 Marvin 26.1 7 2026-09-22 +64280 InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ C10H16 0 Marvin 26.1 7 2026-09-22 +64280 InChIKey IHPKGUQCSIINRJ-CSKARUKUSA-N Marvin 26.1 7 2026-09-22 +64282 SMILE C\C(C=C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C C20H32 0 Marvin 26.1 7 2026-09-22 +64282 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +64282 InChIKey VJVMMXUPZGOBSN-ZMYBETPQSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 C19H19N5O6 0 Marvin 26.1 7 2026-09-22 +64286 InChIKey JSTYUEOJPRFLHR-SCFUHWHPSA-N Marvin 26.1 7 2026-09-22 +64292 SMILE COc1cc(\C=C\COC([*])=O)ccc1O C11H11O4R 0 Marvin 26.1 7 2026-09-22 +64294 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O2 0 Marvin 26.1 7 2026-09-22 +64294 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +64294 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N Marvin 26.1 7 2026-09-22 +64315 SMILE CC1=CN2C(N1)=Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C2=O C13H13N5O7PR2 -1 Marvin 26.1 7 2026-09-22 +64335 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-22 +64335 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-22 +64335 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +64344 SMILE CC(=O)c1c(O)cc(O)cc1O C8H8O4 0 Marvin 26.1 7 2026-09-22 +64344 InChI InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3 C8H8O4 0 Marvin 26.1 7 2026-09-22 +64344 InChIKey XLEYFDVVXLMULC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64351 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +64351 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +64351 InChIKey GUBGYTABKSRVRQ-OKIQBEFVSA-N Marvin 26.1 7 2026-09-22 +64353 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OP([O-])([O-])=O C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-22 +64353 InChI InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-6/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-22 +64353 InChIKey OGVYJNPFVHQJJS-CFRASDGPSA-H Marvin 26.1 7 2026-09-22 +64361 SMILE C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-22 +64361 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14-15H,3,5,7,9,11H2,1-2,4H3/t14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +64361 InChIKey PHWISBHSBNDZDX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +64379 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +64381 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +64396 SMILE CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO6P 0 Marvin 26.1 7 2026-09-22 +64396 InChI InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,26,28H,5-11,14-25H2,1-4H3/b13-12-/t26-/m1/s1 C26H54NO6P 0 Marvin 26.1 7 2026-09-22 +64396 InChIKey XWYSLMAMRKYUFH-HTOVTZSWSA-N Marvin 26.1 7 2026-09-22 +64428 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +64479 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +64482 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C10H18NO8PR2 0 Marvin 26.1 7 2026-09-22 +64489 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +64489 InChI InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +64489 InChIKey VXUOFDJKYGDUJI-OAQYLSRUSA-N Marvin 26.1 7 2026-09-22 +64496 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H52NO6P 0 Marvin 26.1 7 2026-09-22 +64496 InChI InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3/t24-/m1/s1 C24H52NO6P 0 Marvin 26.1 7 2026-09-22 +64496 InChIKey VLBPIWYTPAXCFJ-XMMPIXPASA-N Marvin 26.1 7 2026-09-22 +64530 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +64530 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +64530 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +64531 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +64531 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +64531 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-22 +64552 SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +64552 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +64552 InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +64555 SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +64555 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-22 +64555 InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +64557 SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +64557 InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-22 +64557 InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +64558 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +64558 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +64558 InChIKey FFEARJCKVFRZRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +64563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +64572 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8PR2 0 Marvin 26.1 7 2026-09-22 +64573 SMILE C[NH2+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H14NO8PR2 0 Marvin 26.1 7 2026-09-22 +64583 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6PR2 0 Marvin 26.1 7 2026-09-22 +64612 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8PR2 0 Marvin 26.1 7 2026-09-22 +64615 SMILE [*]C(=O)OC[C@H](COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +64642 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +64642 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +64642 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-22 +64643 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +64643 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +64643 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-22 +64675 SMILE [O-]C(=O)C(=O)C=CCC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +64675 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +64675 InChIKey QPGAZPBFRAAJBD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +64677 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-22 +64677 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-22 +64677 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-22 +64683 SMILE OC[C@H](O)COC([*])=O C4H7O4R 0 Marvin 26.1 7 2026-09-22 +64688 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +64688 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +64688 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-22 +64691 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-22 +64691 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +64691 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-22 +64716 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +64717 SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-22 +64717 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6+ C6H14O8P -1 Marvin 26.1 7 2026-09-22 +64717 InChIKey LLCSXHMJULHSJN-OLQVQODUSA-M Marvin 26.1 7 2026-09-22 +64718 SMILE C[C@H]([NH3+])C([*])=O C3H7NOR 1 Marvin 26.1 7 2026-09-22 +64719 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4OR 2 Marvin 26.1 7 2026-09-22 +64720 SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3R 0 Marvin 26.1 7 2026-09-22 +64721 SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +64722 SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2R 1 Marvin 26.1 7 2026-09-22 +64723 SMILE [NH3+]CC([*])=O C2H5NOR 1 Marvin 26.1 7 2026-09-22 +64731 SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NORS 1 Marvin 26.1 7 2026-09-22 +64738 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2R 1 Marvin 26.1 7 2026-09-22 +64739 SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2R 1 Marvin 26.1 7 2026-09-22 +64741 SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NOR 1 Marvin 26.1 7 2026-09-22 +64743 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C12H17O16P2R3 -2 Marvin 26.1 7 2026-09-22 +64755 SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-22 +64755 InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-22 +64755 InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +64757 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO C19H38O4 0 Marvin 26.1 7 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InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1 C44H74O2 0 Marvin 26.1 7 2026-09-22 +64976 InChIKey OJDWINNMESMCGK-NXCSPJMSSA-N Marvin 26.1 7 2026-09-22 +64981 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-22 +64981 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-22 +64981 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-22 +64982 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +64997 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16PR2 -1 Marvin 26.1 7 2026-09-22 +64998 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +64998 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +64998 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +64999 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +64999 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +64999 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +65002 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-22 +65002 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-22 +65002 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-22 +65003 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +65003 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +65003 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-22 +65004 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-22 +65004 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-22 +65004 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-22 +65010 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +65010 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +65010 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-22 +65015 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +65015 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +65015 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-22 +65016 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +65016 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +65016 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-22 +65028 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +65028 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +65028 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-22 +65030 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +65030 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +65030 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-22 +65031 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +65031 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +65031 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-22 +65032 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +65032 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +65032 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-22 +65034 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +65034 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +65034 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-22 +65036 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-22 +65036 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-22 +65036 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +65037 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-22 +65037 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +65037 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +65040 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +65040 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +65040 InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-22 +65042 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-22 +65042 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +65042 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-22 +65045 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +65045 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +65045 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-22 +65052 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65052 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65052 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-22 +65055 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C28H51O13PR -1 Marvin 26.1 7 2026-09-22 +65059 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65059 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65059 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +65060 SMILE CCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65060 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h7-8,22-24,28-30,34,45-46H,4-6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +65060 InChIKey GIIFECKTWKZXGU-FJXLYLFVSA-I Marvin 26.1 7 2026-09-22 +65063 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +65063 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +65063 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-22 +65066 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-22 +65066 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-22 +65066 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-22 +65067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-22 +65067 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-22 +65067 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-22 +65068 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +65068 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +65068 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-22 +65069 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +65069 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +65069 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-22 +65070 SMILE [NH3+]CCC[NH2+]CC[C@H]([NH3+])C([O-])=O C7H19N3O2 2 Marvin 26.1 7 2026-09-22 +65070 InChI InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2/t6-/m0/s1 C7H19N3O2 2 Marvin 26.1 7 2026-09-22 +65070 InChIKey KFJYMJZJSUORBX-LURJTMIESA-P Marvin 26.1 7 2026-09-22 +65071 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +65071 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +65071 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-22 +65072 SMILE [NH3+]CCCC[NH2+]CC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +65072 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +65072 InChIKey ICLFWLHIBPQMFT-ZETCQYMHSA-P Marvin 26.1 7 2026-09-22 +65073 SMILE CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C20H42NO2 1 Marvin 26.1 7 2026-09-22 +65073 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-22 +65073 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-22 +65074 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCCCC C46H92NO4 -1 Marvin 26.1 7 2026-09-22 +65074 InChI InChI=1S/C46H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(50)47-43(42-48)46(51)44(49)40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h43-44,46,48-49,51H,3-42H2,1-2H3,(H,47,50)/p-1/t43-,44+,46-/m0/s1 C46H92NO4 -1 Marvin 26.1 7 2026-09-22 +65074 InChIKey XXCJZFVZHPNILU-DTLWHLCPSA-M Marvin 26.1 7 2026-09-22 +65076 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-22 +65076 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-22 +65076 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-22 +65077 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +65077 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +65077 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-22 +65078 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-22 +65078 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-22 +65078 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +65079 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-22 +65079 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-22 +65079 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-22 +65080 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +65080 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +65080 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-22 +65081 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-22 +65081 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-22 +65081 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +65082 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +65082 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +65082 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-22 +65084 SMILE CCCCCCCCCCCCCCCCC(O)C=O C18H36O2 0 Marvin 26.1 7 2026-09-22 +65084 InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h17-18,20H,2-16H2,1H3 C18H36O2 0 Marvin 26.1 7 2026-09-22 +65084 InChIKey UXRGRFSIHMNRDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +65085 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +65085 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +65085 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-22 +65086 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +65086 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +65086 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-22 +65089 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-22 +65089 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-22 +65089 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-22 +65091 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-22 +65091 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-22 +65091 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-22 +65094 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +65094 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +65094 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-22 +65097 SMILE CCCCCCCCCCCCCCC(O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +65097 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +65097 InChIKey JGHSBPIZNUXPLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +65102 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +65107 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C34H68NO4 -1 Marvin 26.1 7 2026-09-22 +65107 InChI InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)/p-1/t31-,32+,34-/m0/s1 C34H68NO4 -1 Marvin 26.1 7 2026-09-22 +65107 InChIKey IVBULNXGVIHEKN-MVIDNBQJSA-M Marvin 26.1 7 2026-09-22 +65111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +65115 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +65115 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +65115 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +65117 SMILE C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-22 +65117 InChI InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2/t8-,10-,11-,12-/m1/s1 C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-22 +65117 InChIKey FOYCPAILIPEVBT-HJQYOEGKSA-L Marvin 26.1 7 2026-09-22 +65211 SMILE CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +65211 InChI InChI=1S/C32H64NO8P/c1-6-8-10-12-14-16-18-20-22-24-31(34)38-28-30(29-40-42(36,37)39-27-26-33(3,4)5)41-32(35)25-23-21-19-17-15-13-11-9-7-2/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +65211 InChIKey IJFVSSZAOYLHEE-SSEXGKCCSA-N Marvin 26.1 7 2026-09-22 +65213 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +65214 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +65218 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H]1O C10H16O12PR2 -1 Marvin 26.1 7 2026-09-22 +65221 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC C25H46O13P -1 Marvin 26.1 7 2026-09-22 +65221 InChI InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/p-1/t17-,20-,21-,22+,23-,24-,25-/m1/s1 C25H46O13P -1 Marvin 26.1 7 2026-09-22 +65221 InChIKey UPUKKDCTWWVPCJ-OZRWLNDDSA-M Marvin 26.1 7 2026-09-22 +65222 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCC C32H60NO8 -1 Marvin 26.1 7 2026-09-22 +65222 InChI InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/p-1/b21-19+/t25-,26+,27+,29+,30-,31+,32+/m0/s1 C32H60NO8 -1 Marvin 26.1 7 2026-09-22 +65222 InChIKey LCEXEEHGNKGJES-KHEBUCLESA-M Marvin 26.1 7 2026-09-22 +65244 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +65244 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-22 +65244 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-22 +65249 SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2OR 2 Marvin 26.1 7 2026-09-22 +65250 SMILE [NH3+][C@@H](CS)C([*])=O C3H7NORS 1 Marvin 26.1 7 2026-09-22 +65263 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])([*])=O)N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O14P2R2 -2 Marvin 26.1 7 2026-09-22 +65264 SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +65280 SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +65285 SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +65286 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5R2S 0 Marvin 26.1 7 2026-09-22 +65295 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3R -1 Marvin 26.1 7 2026-09-22 +65296 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +6530 SMILE CC12CCCC(C)(C)C3C(CCC13)C2=C C15H24 0 Marvin 26.1 7 2026-09-22 +6530 InChI InChI=1S/C15H24/c1-10-11-6-7-12-13(11)14(2,3)8-5-9-15(10,12)4/h11-13H,1,5-9H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +6530 InChIKey PDSNLYSELAIEBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +65314 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1C1=CNC(=O)NC1=O C9H10N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +65315 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C9H10N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +65317 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +65341 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +65341 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +65341 InChIKey KGIJOOYOSFUGPC-XTDASVJISA-M Marvin 26.1 7 2026-09-22 +65342 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +65342 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +65342 InChIKey MEASLHGILYBXFO-XTDASVJISA-M Marvin 26.1 7 2026-09-22 +6570 SMILE CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +6570 InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +6570 InChIKey MQYXUWHLBZFQQO-QGTGJCAVSA-N Marvin 26.1 7 2026-09-22 +65737 SMILE COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-22 +65737 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-12,21,24H,13H2,1H3/b9-4+,10-5+ C20H18O5 0 Marvin 26.1 7 2026-09-22 +65737 InChIKey HJTVQHVGMGKONQ-LUZURFALSA-N Marvin 26.1 7 2026-09-22 +6641 SMILE COc1ccc2C[C@H]3c4c(CC[N+]3(C)C)cc(OC)c(O)c4-c2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-22 +6641 InChI InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +6641 InChIKey YLRXAIKMLINXQY-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +66470 SMILE C1Oc2ccc(cc2O1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-22 +66470 InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19+,20+/m0/s1 C20H18O6 0 Marvin 26.1 7 2026-09-22 +66470 InChIKey PEYUIKBAABKQKQ-AFHBHXEDSA-N Marvin 26.1 7 2026-09-22 +66878 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +66878 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +66878 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +66879 SMILE O=CCCC(=O)c1cccnc1 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +66879 InChI InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +66879 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +66881 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-22 +66881 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-22 +66881 InChIKey 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InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17,19H,2-16,18H2,1H3/p+1/t17-/m1/s1 C17H38NO 1 Marvin 26.1 7 2026-09-22 +67108 InChIKey UGVBFHUWZNNKIK-QGZVFWFLSA-O Marvin 26.1 7 2026-09-22 +67109 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)[NH3+] C18H40NO 1 Marvin 26.1 7 2026-09-22 +67109 InChI InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/p+1/t17-,18+/m0/s1 C18H40NO 1 Marvin 26.1 7 2026-09-22 +67109 InChIKey YRYJJIXWWQLGGV-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-22 +67134 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +67134 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +67134 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-22 +67135 SMILE [O-][N+](=O)c1ncc[nH]1 C3H3N3O2 0 Marvin 26.1 7 2026-09-22 +67135 InChI InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) C3H3N3O2 0 Marvin 26.1 7 2026-09-22 +67135 InChIKey YZEUHQHUFTYLPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +67136 SMILE CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +67136 InChI InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 +67136 InChIKey WVOLTBSCXRRQFR-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +67138 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +67138 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +67138 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-22 +67139 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-22 +67139 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-22 +67139 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-22 +6714 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +6714 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +6714 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-22 +67140 SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +67143 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-22 +67143 InChI InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-4/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-22 +67143 InChIKey RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-22 +67145 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +67145 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +67145 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-22 +67146 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +67146 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +67146 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-22 +67147 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +67147 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +67147 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-22 +67148 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +67148 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +67148 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +67152 SMILE O\C(=C/C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-22 +67152 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3- C5H5O3 -1 Marvin 26.1 7 2026-09-22 +67152 InChIKey VHTQQDXPNUTMNB-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +67153 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-22 +67153 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-22 +67153 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-22 +67154 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +67154 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +67154 InChIKey HKSHEXWQPGOEAT-ZKINDDDQSA-N Marvin 26.1 7 2026-09-22 +67158 SMILE [NH3+][C@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +67158 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +67158 InChIKey UJOYFRCOTPUKAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +67177 SMILE CCCCCCCCCCCCCCCC(=O)C[NH3+] C17H36NO 1 Marvin 26.1 7 2026-09-22 +67177 InChI InChI=1S/C17H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h2-16,18H2,1H3/p+1 C17H36NO 1 Marvin 26.1 7 2026-09-22 +67177 InChIKey MVSICBRQHSIVQP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +67182 SMILE C[C@H](CC[C@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1 C35H58O 0 Marvin 26.1 7 2026-09-22 +67182 InChI InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1 C35H58O 0 Marvin 26.1 7 2026-09-22 +67182 InChIKey XKBZJGQFALBSTF-HVUBKZQBSA-N Marvin 26.1 7 2026-09-22 +67188 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +67188 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+ C40H56 0 Marvin 26.1 7 2026-09-22 +67188 InChIKey OENHQHLEOONYIE-BVZAMQQESA-N Marvin 26.1 7 2026-09-22 +67190 SMILE C\C(=C\OC1OC(=O)C(C)=C1)\C=C\C1=C(C)CCCC1(C)C C19H26O3 0 Marvin 26.1 7 2026-09-22 +67190 InChI InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12- C19H26O3 0 Marvin 26.1 7 2026-09-22 +67190 InChIKey OTIYLZVFQIMLQH-FRGMPSNRSA-N Marvin 26.1 7 2026-09-22 +67191 SMILE C\C(\C=C\C=O)=C/C=C/O C8H10O2 0 Marvin 26.1 7 2026-09-22 +67191 InChI InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+ C8H10O2 0 Marvin 26.1 7 2026-09-22 +67191 InChIKey TYQZWSFEJJSSQR-YUHMVAQCSA-N Marvin 26.1 7 2026-09-22 +67192 SMILE C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H36O 0 Marvin 26.1 7 2026-09-22 +67192 InChI InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- C27H36O 0 Marvin 26.1 7 2026-09-22 +67192 InChIKey PJEHRCCPERVGEC-OLTPUEGQSA-N Marvin 26.1 7 2026-09-22 +67207 SMILE CC(C)=CCC\C(C)=C\C=C\C(C)=O C13H20O 0 Marvin 26.1 7 2026-09-22 +67207 InChI InChI=1S/C13H20O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h6-7,9-10H,5,8H2,1-4H3/b10-6+,12-9+ C13H20O 0 Marvin 26.1 7 2026-09-22 +67207 InChIKey JXJIQCXXJGRKRJ-KOOBJXAQSA-N Marvin 26.1 7 2026-09-22 +67209 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +67209 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +67209 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-22 +67210 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C76H124NO26P2 -3 Marvin 26.1 7 2026-09-22 +67210 InChI InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-3/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1 C76H124NO26P2 -3 Marvin 26.1 7 2026-09-22 +67210 InChIKey RUVOVZNNKIXXAL-ZVNAIUDSSA-K Marvin 26.1 7 2026-09-22 +67211 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O C70H114NO21P2 -3 Marvin 26.1 7 2026-09-22 +67211 InChI InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1 C70H114NO21P2 -3 Marvin 26.1 7 2026-09-22 +67211 InChIKey CIWORBPAKLZHPO-GGMIFMEYSA-K Marvin 26.1 7 2026-09-22 +67212 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InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +67991 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +68194 SMILE Cc1c2COC(=O)c2c(O)cc1O C9H8O4 0 Marvin 26.1 7 2026-09-22 +68194 InChI InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3 C9H8O4 0 Marvin 26.1 7 2026-09-22 +68194 InChIKey GXYQICKPCCBIIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +68383 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H58O6 0 Marvin 26.1 7 2026-09-22 +68383 InChI InChI=1S/C35H58O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h8-10,20-22,24-33,36-39H,7,11-19H2,1-6H3/b9-8+/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H58O6 0 Marvin 26.1 7 2026-09-22 +68383 InChIKey VWDLOXMZIGUBKM-AUGXRQBFSA-N Marvin 26.1 7 2026-09-22 +68438 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 +68438 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 +68438 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-22 +68483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +68483 InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +68483 InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-22 +68492 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +68492 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +68492 InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-22 +68493 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +68493 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +68493 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +685 SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +68501 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +68501 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +68501 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-22 +68506 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +68506 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +68506 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +68546 SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +68560 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +68560 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +68560 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-22 +68576 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +68576 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +68576 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-22 +68623 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +68623 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +68623 InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-22 +68624 SMILE C\C(C=C)=C\C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 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SAOJPWFHRMUCFN-UQOMUDLDSA-N Marvin 26.1 7 2026-09-22 +68667 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +68667 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +68667 InChIKey NPNUFJAVOOONJE-QWAJQTJBSA-N Marvin 26.1 7 2026-09-22 +68669 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +68669 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +68669 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-22 +68670 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +68670 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +68670 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-22 +68671 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@@H](O)[C@@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16PR -2 Marvin 26.1 7 2026-09-22 +68672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-22 +68672 InChI InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/p-3/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1 C65H105N2O11P2 -3 Marvin 26.1 7 2026-09-22 +68672 InChIKey IUPUBECBZWCNJL-DBXODTDNSA-K Marvin 26.1 7 2026-09-22 +68675 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +68675 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +68675 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-22 +68684 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-22 +68684 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-22 +68684 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +68686 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +68686 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +68686 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-22 +68687 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O10P2 -3 Marvin 26.1 7 2026-09-22 +68687 InChI InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C5H7O10P2 -3 Marvin 26.1 7 2026-09-22 +68687 InChIKey OXGUIUWFXGIWNM-TXICZTDVSA-K Marvin 26.1 7 2026-09-22 +68688 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +68688 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +68688 InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-22 +6877 SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-22 +6877 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-22 +6877 InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +68823 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O16P4 -5 Marvin 26.1 7 2026-09-22 +68823 InChI InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C6H11O16P4 -5 Marvin 26.1 7 2026-09-22 +68823 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-22 +68828 SMILE CCCCCCCCCCCCCCCC(=O)[C@H](C)[NH3+] C18H38NO 1 Marvin 26.1 7 2026-09-22 +68828 InChI InChI=1S/C18H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17H,3-16,19H2,1-2H3/p+1/t17-/m0/s1 C18H38NO 1 Marvin 26.1 7 2026-09-22 +68828 InChIKey HNOAUFBMSISHIO-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +69021 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3C(C)=C4CC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H32O7 0 Marvin 26.1 7 2026-09-22 +69021 InChI InChI=1S/C26H32O7/c1-13-15-11-18(27)33-22(3,4)16(15)9-10-24(6)17(13)12-23(5)14(2)26(24,21(30)32-8)20(29)25(7,31)19(23)28/h9,17,31H,2,10-12H2,1,3-8H3/t17-,23+,24-,25-,26-/m0/s1 C26H32O7 0 Marvin 26.1 7 2026-09-22 +69021 InChIKey RBGYOLFHIDJTOX-VMXKAMJHSA-N Marvin 26.1 7 2026-09-22 +69022 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@@H]3[C@]1(C)CC=C1C(C)(C)C(=O)C[C@@H](O)[C@@]31C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-22 +69022 InChI InChI=1S/C26H34O7/c1-13-22(4)12-15-23(5,26(13,20(31)33-8)19(30)25(7,32)18(22)29)10-9-14-21(2,3)16(27)11-17(28)24(14,15)6/h9,15,17,28,32H,1,10-12H2,2-8H3/t15-,17-,22-,23+,24-,25+,26+/m1/s1 C26H34O7 0 Marvin 26.1 7 2026-09-22 +69022 InChIKey BNDPVNXDSQOTOY-OKCDOLPESA-N Marvin 26.1 7 2026-09-22 +69023 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O6 0 Marvin 26.1 7 2026-09-22 +69023 InChI InChI=1S/C26H36O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O6 0 Marvin 26.1 7 2026-09-22 +69023 InChIKey IRPHRMHQEPXQQF-RFMSQVAGSA-N Marvin 26.1 7 2026-09-22 +69024 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H38O6 0 Marvin 26.1 7 2026-09-22 +69024 InChI InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1 C26H38O6 0 Marvin 26.1 7 2026-09-22 +69024 InChIKey NNHHTFDBMMPBSL-JFPRQHOTSA-N Marvin 26.1 7 2026-09-22 +69025 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H34O7 0 Marvin 26.1 7 2026-09-22 +69025 InChI InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h9,16,31H,1,10-13H2,2-8H3/t16-,22+,23+,24-,25-,26-/m0/s1 C26H34O7 0 Marvin 26.1 7 2026-09-22 +69025 InChIKey IWYHWTWGKBGNTO-GSISZECUSA-N Marvin 26.1 7 2026-09-22 +69026 SMILE COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)[C@H]4CC[C@]13C)C(=O)[C@](C)(O)C2=O C26H36O7 0 Marvin 26.1 7 2026-09-22 +69026 InChI InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1 C26H36O7 0 Marvin 26.1 7 2026-09-22 +69026 InChIKey XBLDTXYFLHSWHN-RFMSQVAGSA-N Marvin 26.1 7 2026-09-22 +69042 SMILE CC(C)=CCc1cc2C=CC(=O)Oc2cc1O C14H14O3 0 Marvin 26.1 7 2026-09-22 +69042 InChI InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3 C14H14O3 0 Marvin 26.1 7 2026-09-22 +69042 InChIKey FIDUIAPDSKSUGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6907 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +6907 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +6907 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +69080 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC C19H34O2 0 Marvin 26.1 7 2026-09-22 +69080 InChI InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7-,11-10- C19H34O2 0 Marvin 26.1 7 2026-09-22 +69080 InChIKey WTTJVINHCBCLGX-NQLNTKRDSA-N Marvin 26.1 7 2026-09-22 +69081 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)CO C19H38O4 0 Marvin 26.1 7 2026-09-22 +69081 InChI InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 C19H38O4 0 Marvin 26.1 7 2026-09-22 +69081 InChIKey QHZLMUACJMDIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +691622 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +691622 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +691622 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7 SMILE CC1=CC[C@@H]2[C@H](C1)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-22 +7 InChI InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +7 InChIKey BQOFWKZOCNGFEC-BDAKNGLRSA-N Marvin 26.1 7 2026-09-22 +70315 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-22 +70315 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +70315 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-22 +70399 SMILE CON1c2ccccc2[C@]2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=N[C@]123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-22 +70399 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+/t22-,23-/m1/s1 C23H22N5O4 -1 Marvin 26.1 7 2026-09-22 +70399 InChIKey JTJJJLSLKZFEPJ-WSHSOXHMSA-M Marvin 26.1 7 2026-09-22 +70467 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +70467 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +70467 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-22 +70731 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +70731 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +70731 InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-22 +70757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +70757 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +70757 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-22 +70758 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +70758 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +70758 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-22 +70760 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C38H62O2 0 Marvin 26.1 7 2026-09-22 +70760 InChI InChI=1S/C38H62O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-37(39)40-32-30-34(3)25-22-24-33(2)28-29-36-35(4)26-23-31-38(36,5)6/h14-15,22,24-25,28-30H,7-13,16-21,23,26-27,31-32H2,1-6H3/b15-14-,25-22+,29-28+,33-24+,34-30+ C38H62O2 0 Marvin 26.1 7 2026-09-22 +70760 InChIKey FXKDHZXYYBPLHI-TUTABMRPSA-N Marvin 26.1 7 2026-09-22 +70763 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +70763 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-22 +70763 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-22 +70771 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-22 +70771 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-22 +70771 InChIKey LZKPPSAEINBHRP-KORIGIIASA-O Marvin 26.1 7 2026-09-22 +70775 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H46N2O6PR 0 Marvin 26.1 7 2026-09-22 +70776 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C23H48N2O7PR 0 Marvin 26.1 7 2026-09-22 +70779 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +70779 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +70779 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-22 +70780 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-22 +70780 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-22 +70780 InChIKey QNHNMKVZFMGGJB-LIEMUPCESA-M Marvin 26.1 7 2026-09-22 +70783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70783 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70783 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-22 +70784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70784 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70784 InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-22 +70785 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70785 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +70785 InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-22 +70786 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-22 +70786 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-22 +70786 InChIKey LRCNPQXZCZKGDI-OFGMELEWSA-N Marvin 26.1 7 2026-09-22 +70787 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +70787 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +70787 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-22 +70788 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-22 +70788 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-22 +70788 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-22 +70789 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-22 +70789 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-22 +70789 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-22 +70790 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-22 +70790 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-22 +70790 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-22 +70791 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +70791 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +70791 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-22 +70792 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +70792 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +70792 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-22 +70793 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +70793 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +70793 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +70815 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C24H44NO8R 0 Marvin 26.1 7 2026-09-22 +70819 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-22 +70819 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-22 +70819 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +70827 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +70827 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +70827 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +70828 SMILE CC(C)CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-22 +70828 InChI InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-16,19H,3-14,18H2,1-2H3/p+1/t16-/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-22 +70828 InChIKey RGDAORVPVAQJHT-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +70829 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C17H38NO2 1 Marvin 26.1 7 2026-09-22 +70829 InChI InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/p+1/t16-,17+/m0/s1 C17H38NO2 1 Marvin 26.1 7 2026-09-22 +70829 InChIKey VFYHIOGWELBGIK-DLBZAZTESA-O Marvin 26.1 7 2026-09-22 +70838 SMILE CC(C)CCCCCCCCCCCCCC([O-])=O C17H33O2 -1 Marvin 26.1 7 2026-09-22 +70838 InChI InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C17H33O2 -1 Marvin 26.1 7 2026-09-22 +70838 InChIKey IIUXHTGBZYEGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +70845 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C18H36NO3R 0 Marvin 26.1 7 2026-09-22 +70846 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3R 0 Marvin 26.1 7 2026-09-22 +70856 SMILE [O-]C(=O)c1ccccc1[*] C7H4O2R -1 Marvin 26.1 7 2026-09-22 +70859 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +70859 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +70859 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-22 +70860 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-22 +70860 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-22 +70860 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-22 +70861 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-22 +70861 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-22 +70861 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-22 +70863 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +70863 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-22 +70863 InChIKey UJRFKENHJISTAF-KHZPPISQSA-N Marvin 26.1 7 2026-09-22 +70864 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +70864 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31-/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-22 +70864 InChIKey FJYZTSTYDFHWJY-NXBLYNSFSA-N Marvin 26.1 7 2026-09-22 +70865 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-22 +70865 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+/t29-,30?,31?,32-/m1/s1 C32H54 0 Marvin 26.1 7 2026-09-22 +70865 InChIKey YIERDWVPDSIPLW-HDQHPOANSA-N Marvin 26.1 7 2026-09-22 +70980 SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +70980 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +70980 InChIKey VIWKEBOLLIEAIL-AGCMQPJKSA-I Marvin 26.1 7 2026-09-22 +70989 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H14N3O6 -1 Marvin 26.1 7 2026-09-22 +70989 InChI InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/p-1/t6-,8-,9-,10-/m1/s1 C11H14N3O6 -1 Marvin 26.1 7 2026-09-22 +70989 InChIKey NIDVTARKFBZMOT-PEBGCTIMSA-M Marvin 26.1 7 2026-09-22 +70990 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +70990 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14?,15-,20-,21-,22+,26-/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +70990 InChIKey OTEACGAEDCIMBS-FOLKQPSDSA-H Marvin 26.1 7 2026-09-22 +70991 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H35NO5P -1 Marvin 26.1 7 2026-09-22 +70991 InChI InChI=1S/C17H36NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h11,13,15-17,19H,3-10,12,14,18H2,1-2H3,(H2,20,21,22)/p-1/b13-11+/t16-,17+/m0/s1 C17H35NO5P -1 Marvin 26.1 7 2026-09-22 +70991 InChIKey KGHLSJONZZZQPJ-KORIGIIASA-M Marvin 26.1 7 2026-09-22 +70995 SMILE CC(C)CCCCCCCCC\C=C\C=O C15H28O 0 Marvin 26.1 7 2026-09-22 +70995 InChI InChI=1S/C15H28O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h10,12,14-15H,3-9,11,13H2,1-2H3/b12-10+ C15H28O 0 Marvin 26.1 7 2026-09-22 +70995 InChIKey XCQVBFWYULNOQE-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-22 +71002 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4COC(=O)C4)C3)O[C@@H]2C)O[C@@H]1C C41H66O14 0 Marvin 26.1 7 2026-09-22 +71002 InChI InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3/t19-,20-,21-,22?,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H66O14 0 Marvin 26.1 7 2026-09-22 +71002 InChIKey QYVJGQUFXQMOOE-WAFGNDRNSA-N Marvin 26.1 7 2026-09-22 +71004 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@H]2O)[C@@H]1COC(=O)C1 C23H36O5 0 Marvin 26.1 7 2026-09-22 +71004 InChI InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1 C23H36O5 0 Marvin 26.1 7 2026-09-22 +71004 InChIKey MWPLZPAHTHIKQB-YNFYBLEISA-N Marvin 26.1 7 2026-09-22 +71007 SMILE CCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C16H34NO2 1 Marvin 26.1 7 2026-09-22 +71007 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15,18H,2-14,17H2,1H3/p+1/t15-/m0/s1 C16H34NO2 1 Marvin 26.1 7 2026-09-22 +71007 InChIKey RYNAFXPWYRVRJV-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +71008 SMILE CCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C14H30NO2 1 Marvin 26.1 7 2026-09-22 +71008 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13,16H,2-12,15H2,1H3/p+1/t13-/m0/s1 C14H30NO2 1 Marvin 26.1 7 2026-09-22 +71008 InChIKey GFRQGVULYBEAES-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +71009 SMILE CCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C16H36NO2 1 Marvin 26.1 7 2026-09-22 +71009 InChI InChI=1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)15(17)14-18/h15-16,18-19H,2-14,17H2,1H3/p+1/t15-,16+/m0/s1 C16H36NO2 1 Marvin 26.1 7 2026-09-22 +71009 InChIKey ZKLREJQHRKUJHD-JKSUJKDBSA-O Marvin 26.1 7 2026-09-22 +71010 SMILE CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C14H32NO2 1 Marvin 26.1 7 2026-09-22 +71010 InChI InChI=1S/C14H31NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)13(15)12-16/h13-14,16-17H,2-12,15H2,1H3/p+1/t13-,14+/m0/s1 C14H32NO2 1 Marvin 26.1 7 2026-09-22 +71010 InChIKey JDTJDLPFECSKQJ-UONOGXRCSA-O Marvin 26.1 7 2026-09-22 +71030 SMILE CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C17H37NO5P -1 Marvin 26.1 7 2026-09-22 +71030 InChI InChI=1S/C17H38NO5P/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23-24(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H2,20,21,22)/p-1/t16-,17+/m0/s1 C17H37NO5P -1 Marvin 26.1 7 2026-09-22 +71030 InChIKey NWNOHXIGPZLKDY-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +71034 SMILE CC(C)CCCCCCCCCCCC=O C15H30O 0 Marvin 26.1 7 2026-09-22 +71034 InChI InChI=1S/C15H30O/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16/h14-15H,3-13H2,1-2H3 C15H30O 0 Marvin 26.1 7 2026-09-22 +71034 InChIKey KEKMLOYOUUVRDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=CCCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +71044 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +71044 InChIKey ZFXICKRXPZTFPB-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +71045 SMILE Oc1ccc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-22 +71045 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ C19H16O4 0 Marvin 26.1 7 2026-09-22 +71045 InChIKey PREBVFJICNPEKM-YDWXAUTNSA-N Marvin 26.1 7 2026-09-22 +71156 SMILE CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C18H33NO6PR -2 Marvin 26.1 7 2026-09-22 +71175 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +71175 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +71175 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +71177 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +71177 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +71177 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-22 +71185 SMILE COC(=O)C(CC#N)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +71185 InChI InChI=1S/C11H11NO2/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +71185 InChIKey POZIFRPMDFGLIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71188 SMILE O=C1CCC(C1)C#N C6H7NO 0 Marvin 26.1 7 2026-09-22 +71188 InChI InChI=1S/C6H7NO/c7-4-5-1-2-6(8)3-5/h5H,1-3H2 C6H7NO 0 Marvin 26.1 7 2026-09-22 +71188 InChIKey RJDDBRGASHENKL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71189 SMILE N#CCNCC#N C4H5N3 0 Marvin 26.1 7 2026-09-22 +71189 InChI InChI=1S/C4H5N3/c5-1-3-7-4-2-6/h7H,3-4H2 C4H5N3 0 Marvin 26.1 7 2026-09-22 +71189 InChIKey BSRDNMMLQYNQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71190 SMILE COC(=O)C(CC([O-])=O)c1ccccc1 C11H11O4 -1 Marvin 26.1 7 2026-09-22 +71190 InChI InChI=1S/C11H12O4/c1-15-11(14)9(7-10(12)13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,12,13)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-22 +71190 InChIKey KFUIOHIUIZFOOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71191 SMILE [O-]C(=O)C1CCC(=O)C1 C6H7O3 -1 Marvin 26.1 7 2026-09-22 +71191 InChI InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)/p-1 C6H7O3 -1 Marvin 26.1 7 2026-09-22 +71191 InChIKey RDSNBKRWKBMPOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71192 SMILE [O-]C(=O)CNCC#N C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +71192 InChI InChI=1S/C4H6N2O2/c5-1-2-6-3-4(7)8/h6H,2-3H2,(H,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +71192 InChIKey QGLKBDIZFCYGIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71198 SMILE O\C(=C/C=C/C=O)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-22 +71198 InChI InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-22 +71198 InChIKey KGLCZTRXNNGESL-WFTYEQLWSA-M Marvin 26.1 7 2026-09-22 +71199 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-22 +71199 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-22 +71199 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71201 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +71201 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +71201 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C=Cc1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +71211 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +71211 InChIKey FZWJGTSJBJBNKS-GRBGHKMPSA-I Marvin 26.1 7 2026-09-22 +71234 SMILE CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C18H36NO4R 0 Marvin 26.1 7 2026-09-22 +71237 SMILE [O-]C(=O)c1cccs1 C5H3O2S -1 Marvin 26.1 7 2026-09-22 +71237 InChI InChI=1S/C5H4O2S/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/p-1 C5H3O2S -1 Marvin 26.1 7 2026-09-22 +71237 InChIKey QERYCTSHXKAMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71242 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +71242 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20?,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +71242 InChIKey CHQAJZULNPRMEN-FZEDXVDRSA-I Marvin 26.1 7 2026-09-22 +71259 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-22 +71259 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-22 +71259 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +71261 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8RS -1 Marvin 26.1 7 2026-09-22 +71265 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-22 +71265 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-22 +71265 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +71266 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +71266 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +71266 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71277 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC([O-])=NCCSC(=O)C(=S)CCC([O-])=O C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-22 +71277 InChI InChI=1S/C26H40N7O19P3S2/c1-26(2,20(38)23(39)29-6-5-15(34)28-7-8-57-25(40)14(56)3-4-16(35)36)10-49-55(46,47)52-54(44,45)48-9-13-19(51-53(41,42)43)18(37)24(50-13)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,18-,19-,20?,24-/m1/s1 C26H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-22 +71277 InChIKey XGUNDVGKYLCWSV-FZEDXVDRSA-H Marvin 26.1 7 2026-09-22 +71286 SMILE [NH3+]CCc1ccc(O)c(c1)[N+]([O-])=O C8H11N2O3 1 Marvin 26.1 7 2026-09-22 +71286 InChI InChI=1S/C8H10N2O3/c9-4-3-6-1-2-8(11)7(5-6)10(12)13/h1-2,5,11H,3-4,9H2/p+1 C8H11N2O3 1 Marvin 26.1 7 2026-09-22 +71286 InChIKey IUCYCHQMRZWPGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +71287 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +71287 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +71287 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71302 SMILE O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16MoN5O8PS2 0 Marvin 26.1 7 2026-09-22 +71302 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H16MoN5O8PS2 0 Marvin 26.1 7 2026-09-22 +71302 InChIKey VUKICSJFFDCESC-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 +71304 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5R -1 Marvin 26.1 7 2026-09-22 +71305 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 +71305 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 +71305 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 +71308 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 +71308 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 +71308 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-22 +71310 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 +71310 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 +71310 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-22 +71315 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H25N2O13P -2 Marvin 26.1 7 2026-09-22 +71315 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)9(19)6(3-26-30(23,24)25)28-14(8)29-12-5(2-17)27-13(22)7(15)10(12)20/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-22 +71315 InChIKey YSOAJKLNVFWXBW-UEVOBBHASA-L Marvin 26.1 7 2026-09-22 +71316 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-22 +71316 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +71316 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-22 +71320 SMILE CN1C(Cc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C17H16N2O2 0 Marvin 26.1 7 2026-09-22 +71320 InChI InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20) C17H16N2O2 0 Marvin 26.1 7 2026-09-22 +71320 InChIKey KSQNKZMAMGACTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71321 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-22 +71321 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-22 +71321 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-22 +71332 SMILE [O-]C(=O)Cc1ccc([O-])c(c1)[N+]([O-])=O C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +71332 InChI InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +71332 InChIKey QBHBHOSRLDPIHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +71335 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +71335 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16?/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +71335 InChIKey YZBBUYKPTHDZHF-KNVGNIICSA-N Marvin 26.1 7 2026-09-22 +71339 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +71339 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +71339 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-22 +71358 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])C(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-22 +71358 InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21?,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-22 +71358 InChIKey BJRIMGIVIIHCDH-UGSCTMCDSA-C Marvin 26.1 7 2026-09-22 +71361 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(O)nc12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +71361 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +71361 InChIKey QFGWDFAYOAGQDH-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +71362 SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +71362 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +71362 InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +71363 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +71363 InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17)/p-3/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +71363 InChIKey JYHPIPMSJVTYAP-KVQBGUIXSA-K Marvin 26.1 7 2026-09-22 +71365 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-22 +71365 InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C43H58N4O12 0 Marvin 26.1 7 2026-09-22 +71365 InChIKey JQXXHWHPUNPDRT-WLSIYKJHSA-N Marvin 26.1 7 2026-09-22 +71393 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-22 +71393 InChI InChI=1S/C22H30N9O13P3S/c1-11-15(48-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-40-45(34,35)43-47(38,39)44-46(36,37)41-7-14-17(32)18(33)22(42-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H6-,23,24,25,26,27,29,34,35,36,37,38,39)/p-2/t14-,17-,18-,22-/m1/s1 C22H28N9O13P3S -2 Marvin 26.1 7 2026-09-22 +71393 InChIKey FGOYXNBJKMNPDH-SAJUPQAESA-L Marvin 26.1 7 2026-09-22 +71395 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H12N5O8P -2 Marvin 26.1 7 2026-09-22 +71395 InChI InChI=1S/C10H14N5O8P/c11-7-4-8(14-10(18)13-7)15(2-12-4)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H12N5O8P -2 Marvin 26.1 7 2026-09-22 +71395 InChIKey CGCGQFDYTLYDPF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +71399 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-22 +71399 InChI InChI=1S/C120H220N4O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(135)158-84(66-60-54-48-42-35-29-23-17-11-5)72-98(137)162-112-100(124-94(133)71-83(65-59-53-47-41-34-28-22-16-10-4)157-95(134)67-61-55-49-43-36-30-24-18-12-6)113(160-92(110(112)166-170(149,150)168-115-106(143)101(138)85(121)77-153-115)80-156-119(117(145)146)74-90(104(141)109(164-119)89(131)76-126)163-120(118(147)148)73-87(129)103(140)108(165-120)88(130)75-125)155-79-91-105(142)111(161-97(136)70-82(128)64-58-52-46-40-33-27-21-15-9-3)99(123-93(132)69-81(127)63-57-51-45-39-32-26-20-14-8-2)114(159-91)167-171(151,152)169-116-107(144)102(139)86(122)78-154-116/h81-92,99-116,125-131,138-144H,7-80,121-122H2,1-6H3,(H,123,132)(H,124,133)(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/t81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,99-,100-,101+,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,119-,120-/m1/s1 C120H216N4O45P2 -4 Marvin 26.1 7 2026-09-22 +71399 InChIKey RYVJLJVPSMBXLB-SWFLZAEGSA-J Marvin 26.1 7 2026-09-22 +71402 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-22 +71402 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-22 +71402 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +71406 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +71406 InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +71406 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +71407 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71407 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71407 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +71408 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71408 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71408 InChIKey WZMAIEGYXCOYSH-FWBOWLIOSA-I Marvin 26.1 7 2026-09-22 +71410 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71410 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71410 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +71412 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71412 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71412 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-22 +71427 SMILE CC(C)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71427 InChI InChI=1S/C34H60N7O17P3S/c1-22(2)12-10-8-6-5-7-9-11-13-25(43)62-17-16-36-24(42)14-15-37-32(46)29(45)34(3,4)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h20-23,27-29,33,44-45H,5-19H2,1-4H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71427 InChIKey SAZRNJMTRRCRJX-QYIUPXBKSA-I Marvin 26.1 7 2026-09-22 +71430 SMILE CC(C)CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71430 InChI InChI=1S/C36H62N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-23,25,29-31,35,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71430 InChIKey MAMJAMHAMPVLFR-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +71435 SMILE CC(C)CCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71435 InChI InChI=1S/C36H64N7O18P3S/c1-23(2)12-10-8-6-5-7-9-11-13-24(44)18-27(46)65-17-16-38-26(45)14-15-39-34(49)31(48)36(3,4)20-58-64(55,56)61-63(53,54)57-19-25-30(60-62(50,51)52)29(47)35(59-25)43-22-42-28-32(37)40-21-41-33(28)43/h21-25,29-31,35,44,47-48H,5-20H2,1-4H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t24?,25-,29-,30-,31+,35-/m1/s1 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71435 InChIKey LWXQJJYOZWNPDR-ZJHONPRDSA-I Marvin 26.1 7 2026-09-22 +71445 SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71445 InChI InChI=1S/C38H66N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-25,27,31-33,37,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71445 InChIKey RNYKJLHCAKTRHT-DUPKZGIXSA-I Marvin 26.1 7 2026-09-22 +71446 SMILE CC(C)CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71446 InChI InChI=1S/C38H68N7O18P3S/c1-25(2)14-12-10-8-6-5-7-9-11-13-15-26(46)20-29(48)67-19-18-40-28(47)16-17-41-36(51)33(50)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-32(62-64(52,53)54)31(49)37(61-27)45-24-44-30-34(39)42-23-43-35(30)45/h23-27,31-33,37,46,49-50H,5-22H2,1-4H3,(H,40,47)(H,41,51)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t26?,27-,31-,32-,33+,37-/m1/s1 C38H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71446 InChIKey UXWUSXRGWGOULX-JKWRZQDASA-I Marvin 26.1 7 2026-09-22 +71451 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71451 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71451 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +71455 SMILE CCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71455 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29?,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71455 InChIKey KNSVYMFEJLUJST-MJMSVFGZSA-I Marvin 26.1 7 2026-09-22 +71456 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71456 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71456 InChIKey VNJQSRVXTRJVAZ-NGZXMKLGSA-I Marvin 26.1 7 2026-09-22 +71460 SMILE CC(C)CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71460 InChI InChI=1S/C36H62N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h13,15,22-25,29-31,35,46-47H,5-12,14,16-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b15-13+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71460 InChIKey BRWSZHQQYCLCAA-LJMZAVAKSA-I Marvin 26.1 7 2026-09-22 +71461 SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71461 InChI InChI=1S/C38H68N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h24-27,31-33,37,48-49H,5-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71461 InChIKey AZUNRVWJJVHLJB-DUPKZGIXSA-I Marvin 26.1 7 2026-09-22 +71462 SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71462 InChI InChI=1S/C38H66N7O17P3S/c1-26(2)16-14-12-10-8-6-5-7-9-11-13-15-17-29(47)66-21-20-40-28(46)18-19-41-36(50)33(49)38(3,4)23-59-65(56,57)62-64(54,55)58-22-27-32(61-63(51,52)53)31(48)37(60-27)45-25-44-30-34(39)42-24-43-35(30)45/h15,17,24-27,31-33,37,48-49H,5-14,16,18-23H2,1-4H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b17-15+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71462 InChIKey VBRJJZPJXKSQLS-ISKWTRNVSA-I Marvin 26.1 7 2026-09-22 +71464 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-22 +71464 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-22 +71464 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +71465 SMILE CCCCCC\C=C/CCCCCCCC(O)=NCCO C18H35NO2 0 Marvin 26.1 7 2026-09-22 +71465 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h7-8,20H,2-6,9-17H2,1H3,(H,19,21)/b8-7- C18H35NO2 0 Marvin 26.1 7 2026-09-22 +71465 InChIKey WFRLANWAASSSFV-FPLPWBNLSA-N Marvin 26.1 7 2026-09-22 +71466 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCO C20H39NO2 0 Marvin 26.1 7 2026-09-22 +71466 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-22 +71466 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +71467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H35NO2 0 Marvin 26.1 7 2026-09-22 +71467 InChI InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h3-4,6-7,9-10,12-13,15-16,24H,2,5,8,11,14,17-21H2,1H3,(H,23,25)/b4-3-,7-6-,10-9-,13-12-,16-15- C22H35NO2 0 Marvin 26.1 7 2026-09-22 +71467 InChIKey OVKKNJPJQKTXIT-JLNKQSITSA-N Marvin 26.1 7 2026-09-22 +71481 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71481 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71481 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-22 +71487 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +71487 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +71487 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-22 +71489 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71489 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71489 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-22 +71490 SMILE CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52N4O14 -6 Marvin 26.1 7 2026-09-22 +71490 InChI InChI=1S/C44H58N4O14/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-6/b27-17-/t21?,25-,26+,39-,40-,41+,42+,43+,44+/m1/s1 C44H52N4O14 -6 Marvin 26.1 7 2026-09-22 +71490 InChIKey NNXVOJHDIACVHI-DLNMIVMTSA-H Marvin 26.1 7 2026-09-22 +71491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71491 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +71491 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-22 +71492 SMILE O[C@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-22 +71492 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +71492 InChIKey PAFLSMZLRSPALU-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +71493 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-22 +71493 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m1/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +71493 InChIKey DOUMFZQKYFQNTF-WUTVXBCWSA-M Marvin 26.1 7 2026-09-22 +71494 SMILE C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +71494 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +71494 InChIKey OJGPEAXUHQRLNC-CEPLBNANSA-N Marvin 26.1 7 2026-09-22 +71498 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O8 0 Marvin 26.1 7 2026-09-22 +71498 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(22-10)23-11(18)6-3-8-1-4-9(17)5-2-8/h1-6,10,12-17,19-21H,7H2/b6-3+/t10-,12-,13+,14-,15+/m1/s1 C15H18O8 0 Marvin 26.1 7 2026-09-22 +71498 InChIKey DSNCQKUYZOSARM-QVLXMGEUSA-N Marvin 26.1 7 2026-09-22 +71500 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +71500 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +71500 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-22 +71501 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +71501 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +71501 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-22 +71502 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26R -1 Marvin 26.1 7 2026-09-22 +71505 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)C=Cc2ccc(O)cc2)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@@H]1O C30H24O12R2 0 Marvin 26.1 7 2026-09-22 +71511 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +71511 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +71511 InChIKey RDFLLVCQYHQOBU-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-22 +71512 SMILE COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O9 0 Marvin 26.1 7 2026-09-22 +71512 InChI InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 C14H18O9 0 Marvin 26.1 7 2026-09-22 +71512 InChIKey YROOZUQRTLHXIO-DIACKHNESA-N Marvin 26.1 7 2026-09-22 +71513 SMILE OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +71513 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +71513 InChIKey ULXBEUBSYSSVTP-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-22 +71516 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C26H28O15 0 Marvin 26.1 7 2026-09-22 +71516 InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 C26H28O15 0 Marvin 26.1 7 2026-09-22 +71516 InChIKey ZPPQIOUITZSYAO-MNOAYJSQSA-N Marvin 26.1 7 2026-09-22 +71517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77NO8P -1 Marvin 26.1 7 2026-09-22 +71517 InChI InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-22 +71517 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-22 +71519 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C36H34O16R2 0 Marvin 26.1 7 2026-09-22 +71533 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-22 +71533 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +71533 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71536 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-22 +71536 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-22 +71536 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-22 +71537 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-22 +71537 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-22 +71537 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-22 +71541 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71541 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71541 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-22 +71542 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71542 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,19+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71542 InChIKey SQTAVUCHOVVOFD-OBRBSRNPSA-M Marvin 26.1 7 2026-09-22 +71550 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +71550 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +71550 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-22 +71567 SMILE C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-22 +71567 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-22 +71567 InChIKey WVXOMPRLWLXFAP-DDMWTQRYSA-M Marvin 26.1 7 2026-09-22 +71570 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71570 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-22 +71570 InChIKey PSXQJZDFWDKBIP-MNVVPKPGSA-M Marvin 26.1 7 2026-09-22 +71573 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +71573 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +71573 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-22 +71576 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-22 +71576 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-22 +71576 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-22 +71577 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-22 +71577 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-22 +71577 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-22 +71579 SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1C([O-])=O C15H14N3O2 -1 Marvin 26.1 7 2026-09-22 +71579 InChI InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/p-1/b17-16+ C15H14N3O2 -1 Marvin 26.1 7 2026-09-22 +71579 InChIKey CEQFOVLGLXCDCX-WUKNDPDISA-M Marvin 26.1 7 2026-09-22 +71586 SMILE CCCCCCCC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71586 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-14,22-24,28-30,34,45-46H,4-10,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +71586 InChIKey QADUDNMSWUFMGZ-ROGIYNEGSA-I Marvin 26.1 7 2026-09-22 +71589 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-22 +71589 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13H,2-5,8,11,14-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H33O2 -1 Marvin 26.1 7 2026-09-22 +71589 InChIKey HOBAELRKJCKHQD-QNEBEIHSSA-M Marvin 26.1 7 2026-09-22 +71590 SMILE CCCCCCCC\C=C/C=C/CC([O-])=O C14H23O2 -1 Marvin 26.1 7 2026-09-22 +71590 InChI InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/p-1/b10-9-,12-11+ C14H23O2 -1 Marvin 26.1 7 2026-09-22 +71590 InChIKey YRUMHTHCEZRHTN-XAZJVICWSA-M Marvin 26.1 7 2026-09-22 +71596 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +71596 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +71596 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +71606 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O24 -2 Marvin 26.1 7 2026-09-22 +71606 InChI InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)35(55)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)36(56)40(66-33(53)14-30(49)50)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O24 -2 Marvin 26.1 7 2026-09-22 +71606 InChIKey PJBHNEIXNNZROX-QBMVVDGVSA-L Marvin 26.1 7 2026-09-22 +71608 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +71608 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +71608 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +71609 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +71609 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +71609 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-22 +71618 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +71618 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +71618 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-22 +71624 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-22 +71624 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-22 +71624 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71670 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +71670 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +71670 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +71673 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +71673 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +71673 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-22 +71674 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +71674 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +71674 InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-22 +71677 SMILE CC(=O)C(=O)[C@@H](O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-22 +71677 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4,7H,2H2,1H3,(H2,9,10,11)/p-2/t4-/m0/s1 C5H7O7P -2 Marvin 26.1 7 2026-09-22 +71677 InChIKey DTZHMTDUIGHESZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +71681 SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +71681 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +71681 InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-22 +71682 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +71682 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +71682 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71685 SMILE O[C@@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-22 +71685 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m0/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-22 +71685 InChIKey WXSKVKPSMAHCSG-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +71688 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-22 +71688 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +71688 InChIKey KKOXKGNSUHTUBV-HUUCEWRRSA-N Marvin 26.1 7 2026-09-22 +71959 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +71959 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +71959 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +71963 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-22 +71963 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-22 +71963 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +71964 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +71964 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +71964 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-22 +71965 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-22 +71965 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-22 +71965 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-22 +71980 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/c1cc(\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)cc[n+]1CCO C42H58NO 1 Marvin 26.1 7 2026-09-22 +71980 InChI InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+ C42H58NO 1 Marvin 26.1 7 2026-09-22 +71980 InChIKey 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InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +72331 InChIKey LSZJAIFORSLKOY-PACUACIMSA-N Marvin 26.1 7 2026-09-22 +72582 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C31H58NO17PR -1 Marvin 26.1 7 2026-09-22 +72587 SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +72587 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +72587 InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +72646 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +72646 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +72646 InChIKey YZBBUYKPTHDZHF-BBRMVZONSA-N Marvin 26.1 7 2026-09-22 +72649 SMILE COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O C61H65O34 -1 Marvin 26.1 7 2026-09-22 +72649 InChI InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p-1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1 C61H65O34 -1 Marvin 26.1 7 2026-09-22 +72649 InChIKey QRNIDVBVORPNBX-YYZQHOFDSA-M Marvin 26.1 7 2026-09-22 +72650 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C50H55O30 -1 Marvin 26.1 7 2026-09-22 +72650 InChI InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 C50H55O30 -1 Marvin 26.1 7 2026-09-22 +72650 InChIKey NXTHTMNXJOEVLR-RBRVVFPSSA-M Marvin 26.1 7 2026-09-22 +72673 SMILE CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-22 +72673 InChI InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O9 -1 Marvin 26.1 7 2026-09-22 +72673 InChIKey BWYUKBCRHDFWFF-SECBINFHSA-M Marvin 26.1 7 2026-09-22 +72677 SMILE COc1cc2O[C@H]3OCC[C@H]3c2c2Oc3cccc(O)c3C(=O)c12 C18H14O6 0 Marvin 26.1 7 2026-09-22 +72677 InChI InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1 C18H14O6 0 Marvin 26.1 7 2026-09-22 +72677 InChIKey RHGQIWVTIHZRLI-DCXZOGHSSA-N Marvin 26.1 7 2026-09-22 +72678 SMILE COc1cccc2Oc3c4[C@@H]5CCO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H16O6 0 Marvin 26.1 7 2026-09-22 +72678 InChI InChI=1S/C19H16O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-5,8-9,19H,6-7H2,1-2H3/t9-,19+/m0/s1 C19H16O6 0 Marvin 26.1 7 2026-09-22 +72678 InChIKey WSBZDTWHZJNGKQ-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-22 +72682 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C15H29O7P -2 Marvin 26.1 7 2026-09-22 +72682 InChI InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 C15H29O7P -2 Marvin 26.1 7 2026-09-22 +72682 InChIKey STTKJLVEXMKLNA-CQSZACIVSA-L Marvin 26.1 7 2026-09-22 +72683 SMILE 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InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-22 +72826 InChIKey LUTDZDAPSDZVAL-RBUKOAKNSA-M Marvin 26.1 7 2026-09-22 +72827 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-22 +72827 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-22 +72827 InChIKey HFJVKBVEKQHVTO-XZOQPEGZSA-M Marvin 26.1 7 2026-09-22 +72828 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +72828 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +72828 InChIKey FQQQKGAFQIIGLQ-SNZQZGEVSA-M Marvin 26.1 7 2026-09-22 +72829 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC C38H74O10P -1 Marvin 26.1 7 2026-09-22 +72829 InChI InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/p-1/t35-,36+/m0/s1 C38H74O10P -1 Marvin 26.1 7 2026-09-22 +72829 InChIKey BIABMEZBCHDPBV-MPQUPPDSSA-M Marvin 26.1 7 2026-09-22 +72830 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C36H70O10P -1 Marvin 26.1 7 2026-09-22 +72830 InChI InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/p-1/t33-,34+/m0/s1 C36H70O10P -1 Marvin 26.1 7 2026-09-22 +72830 InChIKey ZAXBYLHGBBMAAY-SZAHLOSFSA-M Marvin 26.1 7 2026-09-22 +72831 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC C40H78O10P -1 Marvin 26.1 7 2026-09-22 +72831 InChI InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 C40H78O10P -1 Marvin 26.1 7 2026-09-22 +72831 InChIKey WYVBOKLMHDFYQD-QPPIDDCLSA-M Marvin 26.1 7 2026-09-22 +72832 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H76O10P -1 Marvin 26.1 7 2026-09-22 +72832 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-22 +72832 InChIKey GTCKEWVHTGGUSN-HGWHEPCSSA-M Marvin 26.1 7 2026-09-22 +72833 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C25H48O12P -1 Marvin 26.1 7 2026-09-22 +72833 InChI InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/p-1/t18-,20-,21-,22+,23-,24-,25-/m1/s1 C25H48O12P -1 Marvin 26.1 7 2026-09-22 +72833 InChIKey UOXRPRZMAROFPH-OAOCPRPWSA-M Marvin 26.1 7 2026-09-22 +72834 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C45H78O13P -1 Marvin 26.1 7 2026-09-22 +72834 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/p-1/b13-11-,18-17-,22-20-,28-26-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-22 +72834 InChIKey KIQYUSYSJTUGFZ-LSLODQAYSA-M Marvin 26.1 7 2026-09-22 +72835 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O13P -1 Marvin 26.1 7 2026-09-22 +72835 InChI InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/p-1/t33-,36-,37-,38+,39-,40-,41-/m1/s1 C41H78O13P -1 Marvin 26.1 7 2026-09-22 +72835 InChIKey IBUKXRINTKQBRQ-KCKFLZCVSA-M Marvin 26.1 7 2026-09-22 +72836 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C43H82O13P -1 Marvin 26.1 7 2026-09-22 +72836 InChI InChI=1S/C43H83O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38-43,46-50H,3-34H2,1-2H3,(H,51,52)/p-1/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H82O13P -1 Marvin 26.1 7 2026-09-22 +72836 InChIKey NEXFZIYXCPIHEF-BHIZUYRXSA-M Marvin 26.1 7 2026-09-22 +72837 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-22 +72837 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-22 +72837 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-22 +72838 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78O13P -1 Marvin 26.1 7 2026-09-22 +72838 InChI InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H78O13P -1 Marvin 26.1 7 2026-09-22 +72838 InChIKey BSNJSZUDOMPYIR-CUKLWHKZSA-M Marvin 26.1 7 2026-09-22 +72839 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H78O10P -1 Marvin 26.1 7 2026-09-22 +72839 InChI InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/p-1/t37-,38+/m0/s1 C40H78O10P -1 Marvin 26.1 7 2026-09-22 +72839 InChIKey KBPVYRBBONZJHF-QPPIDDCLSA-M Marvin 26.1 7 2026-09-22 +72840 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-22 +72840 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-22 +72840 InChIKey ATBOMIWRCZXYSZ-WLGRLVTESA-M Marvin 26.1 7 2026-09-22 +72841 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-22 +72841 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-22 +72841 InChIKey PAZGBAOHGQRCBP-HGWHEPCSSA-M Marvin 26.1 7 2026-09-22 +72845 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80O10P -1 Marvin 26.1 7 2026-09-22 +72845 InChI InChI=1S/C42H81O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43-44H,3-17,19,21-38H2,1-2H3,(H,47,48)/p-1/b20-18-/t39-,40+/m0/s1 C42H80O10P -1 Marvin 26.1 7 2026-09-22 +72845 InChIKey ZEFGRNLJASLRBZ-QIJYXWHJSA-M Marvin 26.1 7 2026-09-22 +72857 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O C37H71O8P -2 Marvin 26.1 7 2026-09-22 +72857 InChI InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/p-2/t35-/m1/s1 C37H71O8P -2 Marvin 26.1 7 2026-09-22 +72857 InChIKey GASPGIDKILJBMM-PGUFJCEWSA-L Marvin 26.1 7 2026-09-22 +72858 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-22 +72858 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-22 +72858 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-22 +72859 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-22 +72859 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-22 +72859 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-22 +72860 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-22 +72860 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b13-11-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-22 +72860 InChIKey YQMUIZXKIKXZHD-UMKNCJEQSA-L Marvin 26.1 7 2026-09-22 +72864 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-22 +72864 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,18-17-,22-20-,28-26-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-22 +72864 InChIKey SPYWWYSOADUXOQ-YABMZCMSSA-L Marvin 26.1 7 2026-09-22 +72944 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +72944 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +72944 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-22 +72945 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +72945 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +72945 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-22 +72946 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H36N2O13 2 Marvin 26.1 7 2026-09-22 +72946 InChI InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14-,15+,16-,17-,18-/m1/s1 C18H36N2O13 2 Marvin 26.1 7 2026-09-22 +72946 InChIKey LSQKHXZMWRRDRU-GUKOCFKPSA-P Marvin 26.1 7 2026-09-22 +72947 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +72947 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +72947 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-22 +72948 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +72948 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +72948 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +72949 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +72949 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +72949 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-22 +72950 SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +72950 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +72950 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +72951 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +72951 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +72951 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-22 +72956 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC C30H59NO3 0 Marvin 26.1 7 2026-09-22 +72956 InChI InChI=1S/C30H59NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32-33H,3-22,24,26-27H2,1-2H3,(H,31,34)/b25-23+/t28-,29+/m0/s1 C30H59NO3 0 Marvin 26.1 7 2026-09-22 +72956 InChIKey HXFPPRPLRSPNIB-VARSQMIESA-N Marvin 26.1 7 2026-09-22 +72957 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H63NO3 0 Marvin 26.1 7 2026-09-22 +72957 InChI InChI=1S/C32H63NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h25,27,30-31,34-35H,3-24,26,28-29H2,1-2H3,(H,33,36)/b27-25+/t30-,31+/m0/s1 C32H63NO3 0 Marvin 26.1 7 2026-09-22 +72957 InChIKey ZKRPGPZHULJLKJ-JHRQRACZSA-N Marvin 26.1 7 2026-09-22 +72959 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C34H67NO3 0 Marvin 26.1 7 2026-09-22 +72959 InChI InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 C34H67NO3 0 Marvin 26.1 7 2026-09-22 +72959 InChIKey YDNKGFDKKRUKPY-TURZORIXSA-N Marvin 26.1 7 2026-09-22 +72960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCCCCCC C30H58NO6P -2 Marvin 26.1 7 2026-09-22 +72960 InChI InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/p-2/b25-23+/t28-,29+/m0/s1 C30H58NO6P -2 Marvin 26.1 7 2026-09-22 +72960 InChIKey KXEMZGPJXBKYJP-VARSQMIESA-L Marvin 26.1 7 2026-09-22 +72961 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C36H71NO3 0 Marvin 26.1 7 2026-09-22 +72961 InChI InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1 C36H71NO3 0 Marvin 26.1 7 2026-09-22 +72961 InChIKey VODZWWMEJITOND-NXCSZAMKSA-N Marvin 26.1 7 2026-09-22 +72962 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C38H75NO3 0 Marvin 26.1 7 2026-09-22 +72962 InChI InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1 C38H75NO3 0 Marvin 26.1 7 2026-09-22 +72962 InChIKey XWBWIAOWSABHFI-NUKVNZTCSA-N Marvin 26.1 7 2026-09-22 +72963 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](COP([O-])([O-])=O)[C@H](O)\C=C\CCCCCCCCCCCCC C34H66NO6P -2 Marvin 26.1 7 2026-09-22 +72963 InChI InChI=1S/C34H68NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-41-42(38,39)40)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36H,3-26,28,30-31H2,1-2H3,(H,35,37)(H2,38,39,40)/p-2/b29-27+/t32-,33+/m0/s1 C34H66NO6P -2 Marvin 26.1 7 2026-09-22 +72963 InChIKey UNRULDRRONAKLU-TURZORIXSA-L Marvin 26.1 7 2026-09-22 +72965 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-22 +72965 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-22 +72965 InChIKey ZJVVOYPTFQEGPH-AUTSUKAISA-N Marvin 26.1 7 2026-09-22 +72991 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +72991 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +72991 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +72998 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +72998 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +72998 InChIKey ASWBNKHCZGQVJV-HSZRJFAPSA-N Marvin 26.1 7 2026-09-22 +72999 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +72999 InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +72999 InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-N Marvin 26.1 7 2026-09-22 +73000 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C42H84NO8P 0 Marvin 26.1 7 2026-09-22 +73000 InChI InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 C42H84NO8P 0 Marvin 26.1 7 2026-09-22 +73000 InChIKey PZNPLUBHRSSFHT-RRHRGVEJSA-N Marvin 26.1 7 2026-09-22 +73001 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H82NO8P 0 Marvin 26.1 7 2026-09-22 +73001 InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 C42H82NO8P 0 Marvin 26.1 7 2026-09-22 +73001 InChIKey WTJKGGKOPKCXLL-VYOBOKEXSA-N Marvin 26.1 7 2026-09-22 +73002 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H80NO8P 0 Marvin 26.1 7 2026-09-22 +73002 InChI InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14-,21-20-/t40-/m1/s1 C42H80NO8P 0 Marvin 26.1 7 2026-09-22 +73002 InChIKey JLPULHDHAOZNQI-ZTIMHPMXSA-N Marvin 26.1 7 2026-09-22 +73003 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H80NO8P 0 Marvin 26.1 7 2026-09-22 +73003 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InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-22 +73532 InChIKey OPLVZTYVQUWKHB-SDBHATRESA-L Marvin 26.1 7 2026-09-22 +73533 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-22 +73533 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-22 +73533 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-22 +73534 SMILE CCCCC\C=C/C\C=C/CCCCCCCCO C18H34O 0 Marvin 26.1 7 2026-09-22 +73534 InChI 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CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c12 C18H22N6O10PR2 -1 Marvin 26.1 7 2026-09-22 +73672 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-22 +73672 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-22 +73672 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-22 +73673 SMILE [O-]C(=O)[C@@H]1CCC(=O)O1 C5H5O4 -1 Marvin 26.1 7 2026-09-22 +73673 InChI InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/p-1/t3-/m0/s1 C5H5O4 -1 Marvin 26.1 7 2026-09-22 +73673 InChIKey QVADRSWDTZDDGR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +73674 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +73674 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +73674 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +73675 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-22 +73675 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-22 +73675 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-22 +73678 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +73678 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +73678 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-22 +73679 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +73679 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +73679 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-22 +73682 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +73682 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +73682 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-22 +73709 SMILE CC[C@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +73709 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +73709 InChIKey AFENDNXGAFYKQO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +73779 SMILE [NH3+]CC(=O)N1CCC[C@H]1C([O-])=O C7H12N2O3 0 Marvin 26.1 7 2026-09-22 +73779 InChI InChI=1S/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1 C7H12N2O3 0 Marvin 26.1 7 2026-09-22 +73779 InChIKey KZNQNBZMBZJQJO-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +73784 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +73784 InChI InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/t4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +73784 InChIKey IEFJWDNGDZAYNZ-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +73786 SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +73786 InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +73786 InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +73802 SMILE [O-][N+](=O)C1=CCCCC1 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +73802 InChI InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +73802 InChIKey DJBRXNRKYAWTBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +73850 SMILE CCCCCCCCCCCCCC\C=C/OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO6P 0 Marvin 26.1 7 2026-09-22 +73850 InChI InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/b20-18-/t24-/m1/s1 C24H50NO6P 0 Marvin 26.1 7 2026-09-22 +73850 InChIKey HTZINLFNXLXRBC-CQLBIITFSA-N Marvin 26.1 7 2026-09-22 +73851 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-22 +73851 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-22 +73851 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-22 +73852 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73852 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73852 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-22 +73856 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73856 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73856 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-22 +73857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73857 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73857 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-22 +73858 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-22 +73858 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-22 +73858 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +7386 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +7386 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +7386 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +73862 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73862 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73862 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-22 +73863 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73863 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73863 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-22 +73870 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73870 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +73870 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-22 +73871 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73871 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73871 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-22 +73873 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C30H50NO7P 0 Marvin 26.1 7 2026-09-22 +73873 InChI InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)36-27-29(32)28-38-39(34,35)37-26-25-31(2,3)4/h6-7,9-10,12-13,15-16,18-19,21-22,29,32H,5,8,11,14,17,20,23-28H2,1-4H3/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t29-/m1/s1 C30H50NO7P 0 Marvin 26.1 7 2026-09-22 +73873 InChIKey LSOWKZULVQWMLY-APPDJCNMSA-N Marvin 26.1 7 2026-09-22 +73883 SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +73883 InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +73883 InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-22 +73927 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](OCCCO)[C@H](O)C1=C C30H50O5 0 Marvin 26.1 7 2026-09-22 +73927 InChI InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27-,28-,30-/m1/s1 C30H50O5 0 Marvin 26.1 7 2026-09-22 +73927 InChIKey FZEXGDDBXLBRTD-AYIMTCTASA-N Marvin 26.1 7 2026-09-22 +73931 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +73931 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +73931 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-22 +73932 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +73932 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +73932 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-22 +73933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +73933 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +73933 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-22 +73934 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +73934 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +73934 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +73935 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +73935 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +73935 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +73936 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +73936 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +73936 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-22 +73937 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +73937 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +73937 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-22 +73938 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +73938 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +73938 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-22 +73939 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +73939 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +73939 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +73943 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +73943 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +73943 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +73953 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +73953 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +73953 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +73954 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +73954 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +73954 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +73955 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +73955 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +73955 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-22 +73957 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +73957 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +73957 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-22 +73962 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +73962 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +73962 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +73973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73973 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73973 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-22 +73976 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73976 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73976 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-22 +73977 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73977 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73977 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-22 +73980 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73980 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +73980 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-22 +73984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73984 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73984 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-22 +73986 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73986 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +73986 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +73987 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +73987 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +73987 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-22 +73988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +73988 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +73988 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-22 +73990 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-22 +73990 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-22 +73990 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +73991 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +73991 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +73991 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-22 +73993 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +73993 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +73993 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-22 +73995 SMILE [NH3+][C@@H](CCc1ncc(C[C@H]([NH2+][*])C([*])=O)[nH]1)C([O-])=O C10H15N4O3R2 1 Marvin 26.1 7 2026-09-22 +73996 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +73996 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +73996 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-22 +73997 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-22 +73997 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-22 +73997 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-22 +73998 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-22 +73998 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-22 +73998 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-22 +73999 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +73999 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +73999 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-22 +74000 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-22 +74000 InChI InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,38H,6-16,18,20-37H2,1-5H3/b19-17-/t38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-22 +74000 InChIKey QIBZFHLFHCIUOT-NPBIGWJUSA-N Marvin 26.1 7 2026-09-22 +74001 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO C21H44O3 0 Marvin 26.1 7 2026-09-22 +74001 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3/t21-/m0/s1 C21H44O3 0 Marvin 26.1 7 2026-09-22 +74001 InChIKey OGBUMNBNEWYMNJ-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +74004 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +74004 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +74004 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-22 +74006 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +74006 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +74006 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-22 +74011 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74011 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74011 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-22 +74012 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74012 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74012 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-22 +74020 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H52O8 0 Marvin 26.1 7 2026-09-22 +74020 InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H52O8 0 Marvin 26.1 7 2026-09-22 +74020 InChIKey WXMARHKAXWRNDM-GAMIEDRGSA-N Marvin 26.1 7 2026-09-22 +74023 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C45H72O16 0 Marvin 26.1 7 2026-09-22 +74023 InChI InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(52)34(50)32(48)22(4)56-41)37(53)38(29(17-46)58-42)59-40-35(51)33(49)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H72O16 0 Marvin 26.1 7 2026-09-22 +74023 InChIKey VNONINPVFQTJOC-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-22 +74026 SMILE C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74O17 0 Marvin 26.1 7 2026-09-22 +74026 InChI InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74O17 0 Marvin 26.1 7 2026-09-22 +74026 InChIKey HTURSHLCTQHPMM-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-22 +74034 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74034 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74034 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-22 +74054 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74054 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74054 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-22 +74068 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74068 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74068 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-22 +74069 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74069 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74069 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-22 +74070 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74070 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74070 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-22 +74071 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74071 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74071 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-22 +74083 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74083 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74083 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-22 +74084 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74084 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74084 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-22 +74086 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74086 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74086 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +74087 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74087 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74087 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-22 +74100 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCC\C=C/CCCCCCCC C36H71NO3 0 Marvin 26.1 7 2026-09-22 +74100 InChI InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,34-35,38-39H,3-16,19-33H2,1-2H3,(H,37,40)/b18-17-/t34-,35+/m0/s1 C36H71NO3 0 Marvin 26.1 7 2026-09-22 +74100 InChIKey MJQIARGPQMNBGT-WWUCIAQXSA-N Marvin 26.1 7 2026-09-22 +74115 SMILE CCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74115 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74115 InChIKey KCYAHSOGWAZYJF-QGGHQSAPSA-I Marvin 26.1 7 2026-09-22 +74116 SMILE CCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74116 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74116 InChIKey OJQMIXCIJFLULT-WRPLWBMRSA-I Marvin 26.1 7 2026-09-22 +74117 SMILE CCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74117 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31?,32-,35-,36-,37+,41-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74117 InChIKey TXHBQUJRFDOFJT-FBLBILBLSA-I Marvin 26.1 7 2026-09-22 +74118 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74118 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(53)44(58)74-28-27-47-35(54)25-26-48-42(57)39(56)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-38(69-71(59,60)61)37(55)43(68-34)52-32-51-36-40(46)49-31-50-41(36)52/h31-34,37-39,43,53,55-56H,4-30H2,1-3H3,(H,47,54)(H,48,57)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,37-,38-,39+,43-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74118 InChIKey RFMGUQJXIXHESC-YPMIVOHTSA-I Marvin 26.1 7 2026-09-22 +74119 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +74119 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +74119 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +74128 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74128 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74128 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-22 +74130 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-22 +74130 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-22 +74130 InChIKey YUULKFVZRXQHPM-ATHUGRIKSA-N Marvin 26.1 7 2026-09-22 +74132 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCC\C=C/CCCCCCCC C44H87NO3 0 Marvin 26.1 7 2026-09-22 +74132 InChI InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,42-43,46-47H,3-16,19-41H2,1-2H3,(H,45,48)/b18-17-/t42-,43+/m0/s1 C44H87NO3 0 Marvin 26.1 7 2026-09-22 +74132 InChIKey CTSPXOBSUIWAAB-SNMLQRCYSA-N Marvin 26.1 7 2026-09-22 +74134 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74134 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74134 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-22 +74141 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74141 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74141 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-22 +74143 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +74143 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +74143 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-22 +74146 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +74151 SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2R2S 1 Marvin 26.1 7 2026-09-22 +74153 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +74153 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +74153 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-22 +74155 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-22 +74155 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-22 +74155 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +74156 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +74156 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +74156 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +74158 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +74158 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +74158 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +74160 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +74161 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +74162 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +74164 SMILE [O-][N+](=O)C1CCCCC1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +74164 InChI InChI=1S/C6H11NO2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +74164 InChIKey NJNQUTDUIPVROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +74165 SMILE C\C=C\C=C C5H8 0 Marvin 26.1 7 2026-09-22 +74165 InChI InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3/b5-4+ C5H8 0 Marvin 26.1 7 2026-09-22 +74165 InChIKey PMJHHCWVYXUKFD-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +74166 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C17H36NO2 1 Marvin 26.1 7 2026-09-22 +74166 InChI InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)16(18)15-19/h13-14,16-17,19-20H,2-12,15,18H2,1H3/p+1/b14-13+/t16-,17+/m0/s1 C17H36NO2 1 Marvin 26.1 7 2026-09-22 +74166 InChIKey RBEJCQPPFCKTRZ-LHMZYYNSSA-O Marvin 26.1 7 2026-09-22 +74167 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCC C41H81NO3 0 Marvin 26.1 7 2026-09-22 +74167 InChI InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h34,36,39-40,43-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1 C41H81NO3 0 Marvin 26.1 7 2026-09-22 +74167 InChIKey OWQPALVMZWREMV-PUYNVXOJSA-N Marvin 26.1 7 2026-09-22 +74168 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +74168 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +74168 InChIKey CUOKHACJLGPRHD-BXXZVTAOSA-N Marvin 26.1 7 2026-09-22 +74169 SMILE C[C@H]([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-22 +74169 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)/t2-/m0/s1 C3H8N2O 0 Marvin 26.1 7 2026-09-22 +74169 InChIKey HQMLIDZJXVVKCW-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +74185 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3R 0 Marvin 26.1 7 2026-09-22 +74214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +74214 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +74214 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-22 +74215 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)[*] C23H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +74216 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +74224 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 +74224 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +74224 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +74228 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74228 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74228 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-22 +74229 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74229 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4,7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74229 InChIKey UFOLUPGZIVIRNI-NXZKYKDTSA-I Marvin 26.1 7 2026-09-22 +74230 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74230 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74230 InChIKey KBXFXYVDMGJPST-BNZYNTMKSA-I Marvin 26.1 7 2026-09-22 +74233 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74233 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4,7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74233 InChIKey XGEVUTCMPBIGMN-BNZYNTMKSA-I Marvin 26.1 7 2026-09-22 +74243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H52O12P -1 Marvin 26.1 7 2026-09-22 +74243 InChI InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-22 +74243 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-22 +74245 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C47H80O13P -1 Marvin 26.1 7 2026-09-22 +74245 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,28,30,39,42-47,50-54H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b7-5-,13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-22 +74245 InChIKey SUYDNPBYMBTSMM-LLZKZNPQSA-M Marvin 26.1 7 2026-09-22 +74246 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74246 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74246 InChIKey JPTNEMJACWNTHI-PWNBCAMESA-I Marvin 26.1 7 2026-09-22 +74247 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74247 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4,7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74247 InChIKey WPHHFWCXOZFJJJ-PWNBCAMESA-I Marvin 26.1 7 2026-09-22 +74249 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74249 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74249 InChIKey GIBNFNNIFHXPAH-QHRZQZEYSA-I Marvin 26.1 7 2026-09-22 +74254 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74254 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74254 InChIKey HJUCRMBCCUXJJG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-22 +74257 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10PR2 0 Marvin 26.1 7 2026-09-22 +74259 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74259 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4,7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74259 InChIKey UOHRTBRFHCUNEG-VDFNWWPHSA-I Marvin 26.1 7 2026-09-22 +74260 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74260 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4,7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74260 InChIKey NQJHFQKOXOKOME-QHRZQZEYSA-I Marvin 26.1 7 2026-09-22 +74261 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74261 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74261 InChIKey KBBHZGUAXMCNED-WHAHIZGXSA-I Marvin 26.1 7 2026-09-22 +74262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74262 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4,7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74262 InChIKey JDXCYLYZGNBUBN-WHAHIZGXSA-I Marvin 26.1 7 2026-09-22 +74263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74263 InChI InChI=1S/C59H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74263 InChIKey ZEEUUVSXEIWXBC-YGXFSRDHSA-I Marvin 26.1 7 2026-09-22 +74264 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74264 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74264 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-22 +74265 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74265 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74265 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-22 +74269 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C10H11N5O7PR2 -1 Marvin 26.1 7 2026-09-22 +74272 SMILE CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74272 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74272 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-22 +74275 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)C(=O)n12 C19H25N6O9PR2 0 Marvin 26.1 7 2026-09-22 +74276 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74276 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74276 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-22 +74278 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74278 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74278 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-22 +74279 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74279 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74279 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-22 +74280 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74280 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74280 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-22 +74281 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74281 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74281 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-22 +74282 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74282 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74282 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-22 +74283 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74283 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-36,38,42-44,48,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74283 InChIKey IZDHERUQVKFIRY-OIWJCRNUSA-I Marvin 26.1 7 2026-09-22 +74285 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74285 InChI InChI=1S/C49H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,36-38,42-44,48,59-60H,4-7,10,13,16,19-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-/t38-,42-,43-,44+,48-/m1/s1 C49H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74285 InChIKey XZJYJSSUQOWWAC-OIWJCRNUSA-I Marvin 26.1 7 2026-09-22 +74286 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74286 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-38,40,44-46,50,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74286 InChIKey ZXWSUHYGFMIIBP-TUGBWWEVSA-I Marvin 26.1 7 2026-09-22 +74287 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74287 InChI InChI=1S/C51H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,38-40,44-46,50,61-62H,4-7,10,13,16,19-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-/t40-,44-,45-,46+,50-/m1/s1 C51H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74287 InChIKey VSWHXAABAUMXIZ-TUGBWWEVSA-I Marvin 26.1 7 2026-09-22 +74288 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74288 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-40,42,46-48,52,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74288 InChIKey SJGYKRZVARNDFR-CCCQGKLYSA-I Marvin 26.1 7 2026-09-22 +74289 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74289 InChI InChI=1S/C53H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,40-42,46-48,52,63-64H,4-7,10,13,16,19-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-/t42-,46-,47-,48+,52-/m1/s1 C53H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74289 InChIKey AZSLDHILIKNKKU-CCCQGKLYSA-I Marvin 26.1 7 2026-09-22 +74290 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74290 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-42,44,48-50,54,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74290 InChIKey KAXXEGHBFGJKMS-HCKQOBBTSA-I Marvin 26.1 7 2026-09-22 +74291 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74291 InChI InChI=1S/C55H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,42-44,48-50,54,65-66H,4-7,10,13,16,19-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-/t44-,48-,49-,50+,54-/m1/s1 C55H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74291 InChIKey RUPACIGRXCXRPD-HCKQOBBTSA-I Marvin 26.1 7 2026-09-22 +74292 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74292 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-44,46,50-52,56,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74292 InChIKey JMBIRQSFRFXQDX-GEMDTXPYSA-I Marvin 26.1 7 2026-09-22 +74293 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74293 InChI InChI=1S/C57H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,44-46,50-52,56,67-68H,4-7,10,13,16,19-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-/t46-,50-,51-,52+,56-/m1/s1 C57H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74293 InChIKey FLEXVBLUUFFABO-GEMDTXPYSA-I Marvin 26.1 7 2026-09-22 +74294 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74294 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-46,48,52-54,58,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74294 InChIKey AHHDQEJMPXMIQP-WMVBGHTASA-I Marvin 26.1 7 2026-09-22 +74296 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74296 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74296 InChIKey HEJOXXLSCAQQGQ-CNUSVTAZSA-I Marvin 26.1 7 2026-09-22 +74297 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74297 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74297 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-22 +74298 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74298 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74298 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-22 +74299 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +74299 InChI InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20H34O 0 Marvin 26.1 7 2026-09-22 +74299 InChIKey IQDXAJNQKSIPGB-HQSZAHFGSA-N Marvin 26.1 7 2026-09-22 +74304 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74304 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74304 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +74305 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74305 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74305 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-22 +74306 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74306 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74306 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-22 +74307 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74307 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74307 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-22 +74308 SMILE CCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74308 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h10-11,25-27,31-33,37,48-49H,4-9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74308 InChIKey QVENOJALUCULON-VYZXCZBTSA-I Marvin 26.1 7 2026-09-22 +74309 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74309 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74309 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +74310 SMILE CCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74310 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h8-9,23-25,29-31,35,46-47H,4-7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74310 InChIKey XMPFXBHKBOCKOI-IKTIRWBQSA-I Marvin 26.1 7 2026-09-22 +74311 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74311 InChI InChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74311 InChIKey ZGSDUFJFPPNTJJ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-22 +74312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74312 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74312 InChIKey VBQUMILRYSEOOQ-WWHNOTAJSA-I Marvin 26.1 7 2026-09-22 +74313 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74313 InChI InChI=1S/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74313 InChIKey BFUZZODUNWZTTG-OOTIUQQPSA-I Marvin 26.1 7 2026-09-22 +74315 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74315 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74315 InChIKey CPVCHMGNFDZZTI-OOTIUQQPSA-I Marvin 26.1 7 2026-09-22 +74316 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74316 InChI InChI=1S/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74316 InChIKey AZGXVSZAGKTMIU-RRVBCPTNSA-I Marvin 26.1 7 2026-09-22 +74317 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74317 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74317 InChIKey WFUHXHKCMNTWFI-RRVBCPTNSA-I Marvin 26.1 7 2026-09-22 +74318 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74318 InChI InChI=1S/C55H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-42,44,48-50,54,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74318 InChIKey DSDSWZHOYIWIQK-MPCBISQCSA-I Marvin 26.1 7 2026-09-22 +74319 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74319 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74319 InChIKey FXRHOTNQXWRAIF-MPCBISQCSA-I Marvin 26.1 7 2026-09-22 +74320 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74320 InChI InChI=1S/C57H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-44,46,50-52,56,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74320 InChIKey CQOJMVGIWJUDPZ-JSNRCNKJSA-I Marvin 26.1 7 2026-09-22 +74322 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C C16H26 0 Marvin 26.1 7 2026-09-22 +74322 InChI InChI=1S/C16H26/c1-6-9-15(4)12-8-13-16(5)11-7-10-14(2)3/h6,9-10,13H,1,7-8,11-12H2,2-5H3/b15-9+,16-13+ C16H26 0 Marvin 26.1 7 2026-09-22 +74322 InChIKey CWLVBFJCJXHUCF-RNPYNJAESA-N Marvin 26.1 7 2026-09-22 +74328 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74328 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74328 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-22 +74329 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74329 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74329 InChIKey UERYNYFAFQPKQI-TYDLXKLOSA-I Marvin 26.1 7 2026-09-22 +74334 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74334 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4,7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74334 InChIKey MUBUSEARPWRSQN-BUSXXEPMSA-I Marvin 26.1 7 2026-09-22 +74335 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H45O13PR -1 Marvin 26.1 7 2026-09-22 +74337 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +74337 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +74337 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +74338 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +74338 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +74338 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +74339 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74339 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74339 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-22 +74340 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C25H52NO7P 0 Marvin 26.1 7 2026-09-22 +74340 InChI InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 C25H52NO7P 0 Marvin 26.1 7 2026-09-22 +74340 InChIKey SRRQPVVYXBTRQK-XMMPIXPASA-N Marvin 26.1 7 2026-09-22 +74344 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-22 +74344 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-22 +74344 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-22 +74354 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-22 +74354 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-22 +74354 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-22 +74359 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +74359 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +74359 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +74361 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +74361 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +74361 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-22 +74362 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +74362 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +74362 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-22 +74363 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +74363 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4-/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +74363 InChIKey XAEWTDMGFGHWFK-IMJSIDKUSA-L Marvin 26.1 7 2026-09-22 +74387 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C8H13N3O4 -2 Marvin 26.1 7 2026-09-22 +74387 InChI InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H13N3O4 -2 Marvin 26.1 7 2026-09-22 +74387 InChIKey HJCMDXDYPOUFDY-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +74388 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +74388 InChI InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-1/t5-,7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +74388 InChIKey XZWXFWBHYRFLEF-FSPLSTOPSA-M Marvin 26.1 7 2026-09-22 +74389 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +74389 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +74389 InChIKey RDIKFPRVLJLMER-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +74390 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C7H13N2O4 -1 Marvin 26.1 7 2026-09-22 +74390 InChI InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/p-1/t3-,4+,5-/m0/s1 C7H13N2O4 -1 Marvin 26.1 7 2026-09-22 +74390 InChIKey BUQICHWNXBIBOG-LMVFSUKVSA-M Marvin 26.1 7 2026-09-22 +74391 SMILE [NH3+]CC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C6H9N3O4 -2 Marvin 26.1 7 2026-09-22 +74391 InChI InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/p-2/t3-/m0/s1 C6H9N3O4 -2 Marvin 26.1 7 2026-09-22 +74391 InChIKey FUESBOMYALLFNI-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +74392 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H11N3O4 -2 Marvin 26.1 7 2026-09-22 +74392 InChI InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t4-/m0/s1 C7H11N3O4 -2 Marvin 26.1 7 2026-09-22 +74392 InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +74393 SMILE CSCC[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3S -1 Marvin 26.1 7 2026-09-22 +74393 InChI InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C7H13N2O3S -1 Marvin 26.1 7 2026-09-22 +74393 InChIKey PFMUCCYYAAFKTH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +74394 SMILE CSCC[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-22 +74394 InChI InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-22 +74394 InChIKey JHKXZYLNVJRAAJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +74408 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-22 +74408 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-22 +74408 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +74411 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H12N5O6PR2 0 Marvin 26.1 7 2026-09-22 +74414 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +74414 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +74414 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +74415 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H19N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +74416 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C15H18N5O6PR2S -2 Marvin 26.1 7 2026-09-22 +74417 SMILE CSc1nc2n(cnc2c(NCC=C(C)C)[nH+]1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C16H22N5O6PR2S 0 Marvin 26.1 7 2026-09-22 +74418 SMILE C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10PR2 -2 Marvin 26.1 7 2026-09-22 +74419 SMILE C[C@@H](O)[C@H](NC(=O)Nc1[nH+]c([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H17N6O10PR2S -2 Marvin 26.1 7 2026-09-22 +74420 SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]3O)c2n1 C16H19N6O10PR2S -2 Marvin 26.1 7 2026-09-22 +74422 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O)c2cc3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-22 +74422 InChI InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-22 +74422 InChIKey YVCVYCSAAZQOJI-JHQYFNNDSA-N Marvin 26.1 7 2026-09-22 +74424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74424 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,30-32,36-38,42,53-54H,4,7,10,13,16-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74424 InChIKey BEEQBBPNTYBGDP-BUSXXEPMSA-I Marvin 26.1 7 2026-09-22 +74426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74426 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,29-30,32,36-38,42,54-55H,4-7,10,13,16-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74426 InChIKey GPKHWNMCLWDFOL-VCMLSESPSA-I Marvin 26.1 7 2026-09-22 +74427 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74427 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,31-32,34,38-40,44,56-57H,4,7,10,13,16-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74427 InChIKey HPMVBGKWFWCZAY-LEAJHPDKSA-I Marvin 26.1 7 2026-09-22 +74434 SMILE CN(C)c1nc2n(c[n+](C)c2c([O-])[nH+]1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H19N5O8P -1 Marvin 26.1 7 2026-09-22 +74434 InChI InChI=1S/C13H20N5O8P/c1-16(2)13-14-10-7(11(21)15-13)17(3)5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,4H2,1-3H3,(H2-,14,15,21,22,23,24)/p-1/t6-,8-,9-,12-/m1/s1 C13H19N5O8P -1 Marvin 26.1 7 2026-09-22 +74434 InChIKey ZKNRLOCMOKOKHW-WOUKDFQISA-M Marvin 26.1 7 2026-09-22 +74443 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1CCC(=O)NC1=O C9H12N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +74445 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O7PR2 -1 Marvin 26.1 7 2026-09-22 +74447 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +74449 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +74450 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC\C=C/CCCCCCCC C42H81NO3 0 Marvin 26.1 7 2026-09-22 +74450 InChI InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1 C42H81NO3 0 Marvin 26.1 7 2026-09-22 +74450 InChIKey VJSBNBBOSZJDKB-KPEYJIHVSA-N Marvin 26.1 7 2026-09-22 +74454 SMILE [NH3+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C10H14N3O7PR2S 0 Marvin 26.1 7 2026-09-22 +74455 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=S)NC1=O C11H16N3O7PR2S 0 Marvin 26.1 7 2026-09-22 +74457 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +74463 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](CO[*])O[*])[C@H](O)[C@@H]1O C9H16O11PR2 -1 Marvin 26.1 7 2026-09-22 +74475 SMILE CCCCCCCCCCCCCCCC(O)=N C16H33NO 0 Marvin 26.1 7 2026-09-22 +74475 InChI InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) C16H33NO 0 Marvin 26.1 7 2026-09-22 +74475 InChIKey HSEMFIZWXHQJAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +74477 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O6PR2 0 Marvin 26.1 7 2026-09-22 +74478 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=O C10H12N2O8PR2 -1 Marvin 26.1 7 2026-09-22 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7 2026-09-22 +74502 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H12N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +74506 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C10H13N3O7PR2 -1 Marvin 26.1 7 2026-09-22 +74508 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O10PR2 -1 Marvin 26.1 7 2026-09-22 +74511 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O10PR2 -1 Marvin 26.1 7 2026-09-22 +74513 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)N1 C12H15N5O7PR2 -1 Marvin 26.1 7 2026-09-22 +74535 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCC\C=C/CCCCCCCC C47H92N2O6P -1 Marvin 26.1 7 2026-09-22 +74535 InChI InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b21-20-,40-38+/t45-,46+/m0/s1 C47H92N2O6P -1 Marvin 26.1 7 2026-09-22 +74535 InChIKey WKZHECFHXLTOLJ-QYKFWSDSSA-M Marvin 26.1 7 2026-09-22 +74543 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +74544 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +74544 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +74544 InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-22 +74546 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-22 +74546 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +74546 InChIKey MHUWZNTUIIFHAS-DSSVUWSHSA-L Marvin 26.1 7 2026-09-22 +74547 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-22 +74547 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-/t20-/m1/s1 C21H37O7P -2 Marvin 26.1 7 2026-09-22 +74547 InChIKey ZQTAMPRZFOOEEP-KKFOGOCZSA-L Marvin 26.1 7 2026-09-22 +74548 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H69O8P -2 Marvin 26.1 7 2026-09-22 +74548 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37H,3-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-22 +74548 InChIKey FIJDZRJJPLMKEQ-VCAYUJMESA-L Marvin 26.1 7 2026-09-22 +74549 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-22 +74549 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h3-4,6-7,9-10,20,22H,2,5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b4-3-,7-6-,10-9-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-22 +74549 InChIKey DVNZKWQUAXJYGB-LVTNFWOSSA-L Marvin 26.1 7 2026-09-22 +74550 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-22 +74550 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-22 +74550 InChIKey LXKCDRKFJMBKAN-DEXHSTLTSA-L Marvin 26.1 7 2026-09-22 +74551 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C37H69O8P -2 Marvin 26.1 7 2026-09-22 +74551 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35H,3-16,19-34H2,1-2H3,(H2,40,41,42)/p-2/b18-17-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-22 +74551 InChIKey ZSXHMDPHNCOWSV-QEJMHMKOSA-L Marvin 26.1 7 2026-09-22 +74552 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H73O8P -2 Marvin 26.1 7 2026-09-22 +74552 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,37H,3-16,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-22 +74552 InChIKey XIERONXOJKEALF-PXYGFXEISA-L Marvin 26.1 7 2026-09-22 +74554 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C20H39O7P -2 Marvin 26.1 7 2026-09-22 +74554 InChI InChI=1S/C20H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)26-17-19(21)18-27-28(23,24)25/h19,21H,2-18H2,1H3,(H2,23,24,25)/p-2/t19-/m1/s1 C20H39O7P -2 Marvin 26.1 7 2026-09-22 +74554 InChIKey AXKVUJMUBAXXKG-LJQANCHMSA-L Marvin 26.1 7 2026-09-22 +74556 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H71O8P -2 Marvin 26.1 7 2026-09-22 +74556 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-22 +74556 InChIKey NSSGSPXMZNTFGQ-QJEXQQAGSA-L Marvin 26.1 7 2026-09-22 +74558 SMILE CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C38H71O8P -2 Marvin 26.1 7 2026-09-22 +74558 InChI InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(39)44-34-36(35-45-47(41,42)43)46-38(40)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1 C38H71O8P -2 Marvin 26.1 7 2026-09-22 +74558 InChIKey PWVGZLUPKLWHNU-QJEXQQAGSA-L Marvin 26.1 7 2026-09-22 +74560 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-22 +74560 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-22 +74560 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-22 +74563 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H69O8P -2 Marvin 26.1 7 2026-09-22 +74563 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,37H,3-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,19-17-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-22 +74563 InChIKey MVSJLGUSXDKOAR-PKJIHPHSSA-L Marvin 26.1 7 2026-09-22 +74565 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-22 +74565 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-22 +74565 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-22 +74578 SMILE CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C36H67O8P -2 Marvin 26.1 7 2026-09-22 +74578 InChI InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/p-2/b18-17-/t34-/m1/s1 C36H67O8P -2 Marvin 26.1 7 2026-09-22 +74578 InChIKey CTDPEXWSWAIKJE-RZCWWDNZSA-L Marvin 26.1 7 2026-09-22 +74579 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C35H65O8P -2 Marvin 26.1 7 2026-09-22 +74579 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-22 +74579 InChIKey SOEWBJRWWSGRKM-NTEJXHNLSA-L Marvin 26.1 7 2026-09-22 +74581 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-22 +74581 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,12-13,20,22H,2-5,8,11,14-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-,13-12-/t20-/m1/s1 C21H35O7P -2 Marvin 26.1 7 2026-09-22 +74581 InChIKey KWFUSJZUJLGPTO-ZJVPVJIZSA-L Marvin 26.1 7 2026-09-22 +74582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)COP([O-])([O-])=O C39H67O8P -2 Marvin 26.1 7 2026-09-22 +74582 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23,25,37H,3-10,12,14-16,21-22,24,26-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,19-17-,20-18-,25-23-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-22 +74582 InChIKey PMILXINPEBVJKS-FCFBPKLPSA-L Marvin 26.1 7 2026-09-22 +74583 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H45O7P -2 Marvin 26.1 7 2026-09-22 +74583 InChI InChI=1S/C23H47O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h22,24H,2-21H2,1H3,(H2,26,27,28)/p-2/t22-/m1/s1 C23H45O7P -2 Marvin 26.1 7 2026-09-22 +74583 InChIKey NWCZIQDBEQKZSD-JOCHJYFZSA-L Marvin 26.1 7 2026-09-22 +74584 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C41H77O8P -2 Marvin 26.1 7 2026-09-22 +74584 InChI InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,39H,3-17,19-20,22-38H2,1-2H3,(H2,44,45,46)/p-2/b21-18-/t39-/m1/s1 C41H77O8P -2 Marvin 26.1 7 2026-09-22 +74584 InChIKey CHEVROLFHYXCIJ-PIIKPTFNSA-L Marvin 26.1 7 2026-09-22 +74586 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-22 +74586 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-35(37)43-33(32-42-44(38,39)40)31-41-34(36)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,33H,3-15,18-32H2,1-2H3,(H2,38,39,40)/p-2/b17-16-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-22 +74586 InChIKey IZDWXHIHOWRUTO-NTEJXHNLSA-L Marvin 26.1 7 2026-09-22 +74596 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)C(O)[*] C12H21NO13PR2 -1 Marvin 26.1 7 2026-09-22 +74604 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +74604 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +74604 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +74617 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-22 +74617 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-22 +74617 InChIKey JZWNYZVVZXZRRH-YFKVPUFHSA-M Marvin 26.1 7 2026-09-22 +74631 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-22 +74631 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-22 +74631 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +7466 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-22 +7466 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +7466 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-22 +74663 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74663 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +74663 InChIKey QKZQPYCWWGFPSM-NXZKYKDTSA-I Marvin 26.1 7 2026-09-22 +74667 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C42H82NO8P 0 Marvin 26.1 7 2026-09-22 +74667 InChI InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 C42H82NO8P 0 Marvin 26.1 7 2026-09-22 +74667 InChIKey RRVPPYNAZJRZFR-VYOBOKEXSA-N Marvin 26.1 7 2026-09-22 +74669 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +74669 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +74669 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-22 +74670 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H82NO8P 0 Marvin 26.1 7 2026-09-22 +74670 InChI InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15-,22-20-,23-21-/t42-/m1/s1 C44H82NO8P 0 Marvin 26.1 7 2026-09-22 +74670 InChIKey GDWULUGDXGHJIJ-VJHNMZKJSA-N Marvin 26.1 7 2026-09-22 +74671 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H82NO8P 0 Marvin 26.1 7 2026-09-22 +74671 InChI InChI=1S/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,31,33,44H,6-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/b16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1 C46H82NO8P 0 Marvin 26.1 7 2026-09-22 +74671 InChIKey ZAYXPDDGEIJGGW-VSDNDEBUSA-N Marvin 26.1 7 2026-09-22 +74691 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74691 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74691 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-22 +74692 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74692 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74692 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-22 +74693 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74693 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +74693 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-22 +74694 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-22 +74694 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7-/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-22 +74694 InChIKey GLGQZYWTNAOWHT-JTHGQSKGSA-L Marvin 26.1 7 2026-09-22 +74697 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-22 +74697 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,35H,3-13,15,19-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-,18-17-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-22 +74697 InChIKey ABDVMXLJKAKVKI-YFFVWHPVSA-L Marvin 26.1 7 2026-09-22 +74851 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C12H14N2O10PR2 -1 Marvin 26.1 7 2026-09-22 +74853 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +74853 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +74853 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-22 +74882 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O10PR2 -2 Marvin 26.1 7 2026-09-22 +74890 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=O)NC1=O C10H12N2O8PR2 -1 Marvin 26.1 7 2026-09-22 +74892 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +74892 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +74892 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-22 +74894 SMILE CN1C(=[NH2+])C=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C1=O C10H14N3O7PR2 0 Marvin 26.1 7 2026-09-22 +74896 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +74897 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H75NO10P -1 Marvin 26.1 7 2026-09-22 +74897 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,40-41H,3-10,12,14-16,20,23,25-27,29,31-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-22 +74897 InChIKey PVENTVZLUAWWEI-OXBTWZGPSA-M Marvin 26.1 7 2026-09-22 +74898 SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([*])=O)O[C@H]1[*] C6H10O6PR2 -1 Marvin 26.1 7 2026-09-22 +74900 SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C11H13N3O8PR2 -1 Marvin 26.1 7 2026-09-22 +74901 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +74901 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,36-37H,3-13,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b16-14-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +74901 InChIKey JSCZUPSIMWRJHP-KQQJSZDRSA-M Marvin 26.1 7 2026-09-22 +74902 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C42H79NO10P -1 Marvin 26.1 7 2026-09-22 +74902 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38-39H,3-16,18,20-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-22 +74902 InChIKey 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InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +74909 InChIKey ILJAXXNZNFOOQA-DAQGAKHBSA-M Marvin 26.1 7 2026-09-22 +74917 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H38O8PR -2 Marvin 26.1 7 2026-09-22 +74920 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H36O8PR -2 Marvin 26.1 7 2026-09-22 +74922 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8PR -2 Marvin 26.1 7 2026-09-22 +74926 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-22 +74926 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-22 +74926 InChIKey ZRWPUFFVAOMMNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +74928 SMILE 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InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)30-16-19(24)17-31-33(28,29)32-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-22 +75020 InChIKey XIVOBOJQPNEUSC-UXHICEINSA-M Marvin 26.1 7 2026-09-22 +75023 SMILE O[C@H]([*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)C(O)[*] C24H41NO26P2R2 -2 Marvin 26.1 7 2026-09-22 +75026 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H84NO8P 0 Marvin 26.1 7 2026-09-22 +75026 InChI InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 C42H84NO8P 0 Marvin 26.1 7 2026-09-22 +75026 InChIKey BYSIMVBIJVBVPA-RRHRGVEJSA-N Marvin 26.1 7 2026-09-22 +75028 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COCC[*])OC([*])=O C8H16NO7PR2 0 Marvin 26.1 7 2026-09-22 +75029 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +75029 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +75029 InChIKey OIWCYIUQAVBPGV-DAQGAKHBSA-M Marvin 26.1 7 2026-09-22 +75031 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +75031 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +75031 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-22 +75032 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-22 +75032 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,38-39H,3-10,12,14-16,19,21,23-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,18-17-,22-20-,28-26-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-22 +75032 InChIKey DKLQKRSJZISZKW-KNFJROLASA-M Marvin 26.1 7 2026-09-22 +75034 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H86NO8P 0 Marvin 26.1 7 2026-09-22 +75034 InChI InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,42H,6-20,22,24-41H2,1-5H3/b23-21-/t42-/m1/s1 C44H86NO8P 0 Marvin 26.1 7 2026-09-22 +75034 InChIKey ATHVAWFAEPLPPQ-VRDBWYNSSA-N Marvin 26.1 7 2026-09-22 +75036 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +75036 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +75036 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-22 +75038 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C41H80NO8P 0 Marvin 26.1 7 2026-09-22 +75038 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)/b20-18-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-22 +75038 InChIKey JQKOHRZNEOQNJE-DJEJVYNPSA-N Marvin 26.1 7 2026-09-22 +75051 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-22 +75051 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-22 +75051 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +75052 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +75052 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +75052 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-22 +75057 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +75057 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +75057 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-22 +75062 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +75062 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +75062 InChIKey RFVFQQWKPSOBED-PSXMRANNSA-N Marvin 26.1 7 2026-09-22 +75063 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8PR 0 Marvin 26.1 7 2026-09-22 +75065 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C27H42NO10PR -1 Marvin 26.1 7 2026-09-22 +75066 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H42NO10PR -1 Marvin 26.1 7 2026-09-22 +75067 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C26H43NO8PR 0 Marvin 26.1 7 2026-09-22 +75069 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H43NO8PR 0 Marvin 26.1 7 2026-09-22 +75076 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C33H61O8P -2 Marvin 26.1 7 2026-09-22 +75076 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-19-12-10-8-6-4-2/h15-16,31H,3-14,17-30H2,1-2H3,(H2,36,37,38)/p-2/b16-15-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-22 +75076 InChIKey JKNXYEIOFCBSHD-AHVPQQLLSA-L Marvin 26.1 7 2026-09-22 +75104 SMILE CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C40H75O8P -2 Marvin 26.1 7 2026-09-22 +75104 InChI InChI=1S/C40H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,43,44,45)/p-2/b20-18-/t38-/m1/s1 C40H75O8P -2 Marvin 26.1 7 2026-09-22 +75104 InChIKey UNOREBDSQVPLRN-CFFKTVTHSA-L Marvin 26.1 7 2026-09-22 +75105 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75105 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75105 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-22 +75116 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C28H49O13PR -1 Marvin 26.1 7 2026-09-22 +75121 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75121 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75121 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-22 +75122 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-22 +75122 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,37H,3-13,15,18,20-36H2,1-2H3,(H2,42,43,44)/p-2/b16-14-,19-17-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +75122 InChIKey WXGVPSHYGAKQHX-YFPMXLMLSA-L Marvin 26.1 7 2026-09-22 +75123 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75123 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +75123 InChIKey BHTGEVYSRPHECT-AMGQQMSVSA-I Marvin 26.1 7 2026-09-22 +75124 SMILE CCCCCCCCCCC\C=C/CCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])([O-])=O C39H71O8P -2 Marvin 26.1 7 2026-09-22 +75124 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,24,26,37H,3-16,18,20-23,25,27-36H2,1-2H3,(H2,42,43,44)/p-2/b19-17-,26-24-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +75124 InChIKey ZMGRHCLBKXXQTN-KTIVZMCLSA-L Marvin 26.1 7 2026-09-22 +75137 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2R2 -2 Marvin 26.1 7 2026-09-22 +75139 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H50O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75140 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H49O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75158 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-22 +75158 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-22 +75158 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-22 +75160 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC C37H70O13P -1 Marvin 26.1 7 2026-09-22 +75160 InChI InChI=1S/C37H71O13P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-17-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h29,32-37,40-44H,3-28H2,1-2H3,(H,45,46)/p-1/t29-,32-,33-,34+,35-,36-,37-/m1/s1 C37H70O13P -1 Marvin 26.1 7 2026-09-22 +75160 InChIKey OOIYGIBLKJXABS-AVVBPMCPSA-M Marvin 26.1 7 2026-09-22 +75161 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-22 +75161 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35-36,39-40H,3-15,18-34H2,1-2H3,(H,43,44)/p-1/b17-16-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-22 +75161 InChIKey GKSUEOBCMJKHAW-XONOHRBRSA-M Marvin 26.1 7 2026-09-22 +75163 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H78O10P -1 Marvin 26.1 7 2026-09-22 +75163 InChI InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43-44H,3-16,21-38H2,1-2H3,(H,47,48)/p-1/b19-17-,20-18-/t39-,40+/m0/s1 C42H78O10P -1 Marvin 26.1 7 2026-09-22 +75163 InChIKey DSNRWDQKZIEDDB-SQYFZQSCSA-M Marvin 26.1 7 2026-09-22 +75173 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C25H45O10PR -1 Marvin 26.1 7 2026-09-22 +7518 SMILE C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-22 +7518 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +7518 InChIKey ZDKZHVNKFOXMND-NBEYISGCSA-N Marvin 26.1 7 2026-09-22 +75201 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C23H40O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75203 SMILE CCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C24H39O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75204 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +75204 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +75204 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +75205 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C30H47O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75207 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C27H48O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75208 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H52O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75209 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C29H48O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75210 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-22 +75210 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-22 +75210 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +75216 SMILE CCCCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H56NO6P 0 Marvin 26.1 7 2026-09-22 +75216 InChI InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/t26-/m1/s1 C26H56NO6P 0 Marvin 26.1 7 2026-09-22 +75216 InChIKey XKBJVQHMEXMFDZ-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +75219 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +75219 InChI InChI=1S/C26H52NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)32-22-25(35-24(2)28)23-34-36(30,31)33-21-20-27(3,4)5/h25H,6-23H2,1-5H3/t25-/m1/s1 C26H52NO8P 0 Marvin 26.1 7 2026-09-22 +75219 InChIKey XPAXRSJGGFVTFM-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +75220 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +75220 InChI InChI=1S/C28H56NO8P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(31)34-24-27(37-26(2)30)25-36-38(32,33)35-23-22-29(3,4)5/h27H,6-25H2,1-5H3/t27-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +75220 InChIKey ILLILTKBYHPOIA-HHHXNRCGSA-N Marvin 26.1 7 2026-09-22 +75230 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75230 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75230 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-22 +75231 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +75231 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +75231 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-22 +75232 SMILE CCCCC\C=C/C[C@H]1O[C@@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75232 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75232 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-22 +75233 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\[C@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75233 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18+,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75233 InChIKey SGTUOBURCVMACZ-MEVKQHDMSA-M Marvin 26.1 7 2026-09-22 +75234 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75234 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75234 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-22 +75235 SMILE CCCCC[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75235 InChI InChI=1S/C20H32O4/c1-2-3-11-15-18-20(24-18)17(21)14-12-9-7-5-4-6-8-10-13-16-19(22)23/h5-8,12,14,17-18,20-21H,2-4,9-11,13,15-16H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-12-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +75235 InChIKey FMRVHRPEVIVXKX-ZJIVTKJASA-M Marvin 26.1 7 2026-09-22 +75238 SMILE CCCCC\C=C/CCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H45NO8PR 0 Marvin 26.1 7 2026-09-22 +75239 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H41NO8PR 0 Marvin 26.1 7 2026-09-22 +75240 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H47NO8PR 0 Marvin 26.1 7 2026-09-22 +75241 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H40NO10PR -1 Marvin 26.1 7 2026-09-22 +75242 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C25H44NO10PR -1 Marvin 26.1 7 2026-09-22 +75243 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13PR -1 Marvin 26.1 7 2026-09-22 +75245 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C46H86NO7P 0 Marvin 26.1 7 2026-09-22 +75245 InChI InChI=1S/C46H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,31,33,45H,6-13,15,17-19,21,23-24,26,28-30,32,34-44H2,1-5H3/b16-14-,22-20-,27-25-,33-31-/t45-/m1/s1 C46H86NO7P 0 Marvin 26.1 7 2026-09-22 +75245 InChIKey GBNPCIWXLWZJGA-IGBSIYCFSA-N Marvin 26.1 7 2026-09-22 +75263 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C14H27NO8PR 0 Marvin 26.1 7 2026-09-22 +75264 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C24H47NO8PR 0 Marvin 26.1 7 2026-09-22 +75265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](COC([*])=O)COP([O-])(=O)OCC[NH3+] C22H43NO8PR 0 Marvin 26.1 7 2026-09-22 +75266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H78O10P -1 Marvin 26.1 7 2026-09-22 +75266 InChI InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41-42,45-46H,3-10,12,14-16,18,20-21,23,25-27,29,31-40H2,1-2H3,(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-/t41-,42+/m0/s1 C44H78O10P -1 Marvin 26.1 7 2026-09-22 +75266 InChIKey GGSONEYZZWVXFY-QPQYMHNXSA-M Marvin 26.1 7 2026-09-22 +75279 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C25H49NO8PR 0 Marvin 26.1 7 2026-09-22 +75280 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OC[C@@H](O)CO C23H43O10PR -1 Marvin 26.1 7 2026-09-22 +75284 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +75284 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +75284 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +75285 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +75285 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +75285 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +75287 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +75287 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +75287 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +75288 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +75288 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +75288 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +75290 SMILE CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C42H86NO7P 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-24-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-22 +75294 InChIKey JJSZXCSTFDBBBZ-HUESYALOSA-N Marvin 26.1 7 2026-09-22 +75296 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-22 +75296 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-22 +75296 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-22 +75297 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-22 +75297 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-22 +75297 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-22 +75300 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C34H68NO8P 0 Marvin 26.1 7 2026-09-22 +75300 InChI InChI=1S/C34H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-21-22-24-26-33(36)40-30-32(31-42-44(38,39)41-29-28-35(3,4)5)43-34(37)27-25-23-20-13-11-9-7-2/h32H,6-31H2,1-5H3/t32-/m1/s1 C34H68NO8P 0 Marvin 26.1 7 2026-09-22 +75300 InChIKey WHXGUMQFAMJVSQ-JGCGQSQUSA-N Marvin 26.1 7 2026-09-22 +75301 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC C30H60NO8P 0 Marvin 26.1 7 2026-09-22 +75301 InChI InChI=1S/C30H60NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-29(32)36-26-28(39-30(33)23-20-9-7-2)27-38-40(34,35)37-25-24-31(3,4)5/h28H,6-27H2,1-5H3/t28-/m1/s1 C30H60NO8P 0 Marvin 26.1 7 2026-09-22 +75301 InChIKey RBJYEKYJPBLOJX-MUUNZHRXSA-N Marvin 26.1 7 2026-09-22 +75302 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +75302 InChI InChI=1S/C32H64NO8P/c1-6-8-10-12-13-14-15-16-17-18-19-21-22-24-31(34)38-28-30(41-32(35)25-23-20-11-9-7-2)29-40-42(36,37)39-27-26-33(3,4)5/h30H,6-29H2,1-5H3/t30-/m1/s1 C32H64NO8P 0 Marvin 26.1 7 2026-09-22 +75302 InChIKey BIKOKUIYZRORTR-SSEXGKCCSA-N Marvin 26.1 7 2026-09-22 +75304 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +75304 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 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HTIQDCPWTUODDW-VMEIHUARSA-M Marvin 26.1 7 2026-09-22 +75342 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO C21H40O4 0 Marvin 26.1 7 2026-09-22 +75342 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-22 +75342 InChIKey RZRNAYUHWVFMIP-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +75346 SMILE CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +75346 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +75346 InChIKey YONQBPOWOZLKHS-NDTUJAEZSA-M Marvin 26.1 7 2026-09-22 +75348 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +75348 InChI InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h3-4,8,11-12,15,17,21H,2,5-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b4-3-,11-8-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +75348 InChIKey PTYXOLTZOUXIKI-ZLXVQWIVSA-M Marvin 26.1 7 2026-09-22 +75402 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +75402 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +75402 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +75411 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-22 +75411 InChI 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C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +75953 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +75953 InChIKey QCHYVJAUGVHJHX-PZIRYZLHSA-G Marvin 26.1 7 2026-09-22 +75956 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11RS -1 Marvin 26.1 7 2026-09-22 +75957 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +75957 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +75957 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-22 +75963 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +75963 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +75963 InChIKey ATHQCOUEZPBNLP-JWYJDYCQSA-I Marvin 26.1 7 2026-09-22 +75967 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-22 +75967 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-22 +75967 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-22 +75970 SMILE Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-22 +75970 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H4,24,25,26,27,28,29,30)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-22 +75970 InChIKey FUQPZSKOSARDNY-KEOHHSTQSA-K Marvin 26.1 7 2026-09-22 +75989 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +75989 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +75989 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-22 +75990 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C20H31O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75992 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-22 +75992 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +75992 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +75993 SMILE CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C19H32O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75994 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C28H47O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75995 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C32H47O17P2R3 -2 Marvin 26.1 7 2026-09-22 +75996 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C31H48O16P2R2 -2 Marvin 26.1 7 2026-09-22 +75999 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-22 +75999 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +75999 InChIKey MPYHGNAJOKCMAQ-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +76001 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-22 +76001 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)20(25-4)12-15(14)16(21)9-13-5-6-18(23-2)17(22)10-13/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +76001 InChIKey MPYHGNAJOKCMAQ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +76044 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-22 +76044 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-22 +76044 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76054 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)N=C(C)[O-] C38H70NO4 -1 Marvin 26.1 7 2026-09-22 +76054 InChI InChI=1S/C38H71NO4/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-38(42)43-34-36(39-35(3)40)37(41)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2/h18-19,30,32,36-37,41H,4-17,20-29,31,33-34H2,1-3H3,(H,39,40)/p-1/b19-18-,32-30+/t36-,37+/m0/s1 C38H70NO4 -1 Marvin 26.1 7 2026-09-22 +76054 InChIKey IBQLHKWKIJLREV-DGQRKESPSA-M Marvin 26.1 7 2026-09-22 +76055 SMILE CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(C)=O C39H74O5 0 Marvin 26.1 7 2026-09-22 +76055 InChI InChI=1S/C39H74O5/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-39(41)43-36-38(44-37(3)40)35-42-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,38H,4-17,19,21-36H2,1-3H3/b20-18-/t38-/m1/s1 C39H74O5 0 Marvin 26.1 7 2026-09-22 +76055 InChIKey OBAWASFTPOOJOU-CFFKTVTHSA-N Marvin 26.1 7 2026-09-22 +76061 SMILE CCCCCCCCCCCCCCCCOCC(O)CO C19H40O3 0 Marvin 26.1 7 2026-09-22 +76061 InChI InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3 C19H40O3 0 Marvin 26.1 7 2026-09-22 +76061 InChIKey OOWQBDFWEXAXPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76062 SMILE CCCCCCCCCCCCCCCCOCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC C37H72O4 0 Marvin 26.1 7 2026-09-22 +76062 InChI InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-35-36(38)34-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17- C37H72O4 0 Marvin 26.1 7 2026-09-22 +76062 InChIKey OHCUOFSNZQBCEP-ZPHPHTNESA-N Marvin 26.1 7 2026-09-22 +76063 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC C20H42O3 0 Marvin 26.1 7 2026-09-22 +76063 InChI InChI=1S/C20H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(18-21)22-2/h20-21H,3-19H2,1-2H3/t20-/m0/s1 C20H42O3 0 Marvin 26.1 7 2026-09-22 +76063 InChIKey XAWCMDFDFNRKGK-FQEVSTJZSA-N Marvin 26.1 7 2026-09-22 +76064 SMILE CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC C38H74O4 0 Marvin 26.1 7 2026-09-22 +76064 InChI InChI=1S/C38H74O4/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-38(39)42-36-37(40-3)35-41-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h18,20,37H,4-17,19,21-36H2,1-3H3/b20-18-/t37-/m1/s1 C38H74O4 0 Marvin 26.1 7 2026-09-22 +76064 InChIKey CEVZNCTVUSCKBM-XZRWTQCASA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C40H69NO3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(42)41-37-38-44-40(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H,41,42)/p-1/b13-11-,19-17-,21-18-,23-22-,29-27- C40H68NO3 -1 Marvin 26.1 7 2026-09-22 +76070 InChIKey IYVTXYPWJWVMDY-JNDMHECXSA-M Marvin 26.1 7 2026-09-22 +76071 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-22 +76071 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-22 +76071 InChIKey SULIDBRAXVDKBU-PTGWMXDISA-N Marvin 26.1 7 2026-09-22 +76073 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C C44H86NO8P 0 Marvin 26.1 7 2026-09-22 +76073 InChI 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InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76271 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +76272 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-22 +76272 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-22 +76272 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-22 +76273 SMILE [O-]C(=O)CCCCCCCCCCC([O-])=O C12H20O4 -2 Marvin 26.1 7 2026-09-22 +76273 InChI 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InChI=1S/C30H52N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h17-19,23-25,29,40-41H,4-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76291 InChIKey WLDUTYVSAGSKIV-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +76292 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76292 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76292 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-22 +76297 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])CCCCCCCCCCC C36H68NO8 -1 Marvin 26.1 7 2026-09-22 +76297 InChI InChI=1S/C36H69NO8/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-30(39)29(28-44-36-35(43)34(42)33(41)31(27-38)45-36)37-32(40)26-24-22-20-17-12-10-8-6-4-2/h23,25,29-31,33-36,38-39,41-43H,3-22,24,26-28H2,1-2H3,(H,37,40)/p-1/b25-23+/t29-,30+,31+,33+,34-,35+,36+/m0/s1 C36H68NO8 -1 Marvin 26.1 7 2026-09-22 +76297 InChIKey IYCYEZLMOLRFAN-IUGLYQEMSA-M Marvin 26.1 7 2026-09-22 +76298 SMILE 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Marvin 26.1 7 2026-09-22 +76304 SMILE OCCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O3 -1 Marvin 26.1 7 2026-09-22 +76304 InChI InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-22 +76304 InChIKey IBPVZXPSTLXWCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76305 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H51O3 -1 Marvin 26.1 7 2026-09-22 +76305 InChI InChI=1S/C26H52O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h27H,1-25H2,(H,28,29)/p-1 C26H51O3 -1 Marvin 26.1 7 2026-09-22 +76305 InChIKey GGDUSUKUCOFETL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76307 SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +76309 SMILE OC(=O)[*]C=O C2H2O3R 0 Marvin 26.1 7 2026-09-22 +76311 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC=O C26H49O3 -1 Marvin 26.1 7 2026-09-22 +76311 InChI InChI=1S/C26H50O3/c27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(28)29/h25H,1-24H2,(H,28,29)/p-1 C26H49O3 -1 Marvin 26.1 7 2026-09-22 +76311 InChIKey UWQBXHRRMZPENW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76312 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C26H48O4 -2 Marvin 26.1 7 2026-09-22 +76312 InChI InChI=1S/C26H50O4/c27-25(28)23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26(29)30/h1-24H2,(H,27,28)(H,29,30)/p-2 C26H48O4 -2 Marvin 26.1 7 2026-09-22 +76312 InChIKey JJWZFUFNJNGKAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +76315 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCC([O-])=O C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76315 InChI InChI=1S/C33H56N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h19-21,26-28,32,45-46H,3-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H50N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76315 InChIKey AWMCEAXIMVYOKU-HTKIKNFPSA-H Marvin 26.1 7 2026-09-22 +76316 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC([O-])=O C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76316 InChI InChI=1S/C31H52N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h17-19,24-26,30,43-44H,3-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H46N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76316 InChIKey JZXNELIZHJCEFA-PVMJKYSESA-H Marvin 26.1 7 2026-09-22 +76317 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC([O-])=O C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76317 InChI InChI=1S/C29H48N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h15-17,22-24,28,41-42H,3-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76317 InChIKey DBCRIBJPCBKAME-NOQDIWQESA-H Marvin 26.1 7 2026-09-22 +76327 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76327 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76327 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +76330 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCC([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76330 InChI InChI=1S/C29H46N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h6,8,15-17,22-24,28,41-42H,3-5,7,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b8-6+/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76330 InChIKey UUCJVAJRAMBJMP-WBKFOJBMSA-H Marvin 26.1 7 2026-09-22 +76333 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCC([O-])=O C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76333 InChI InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t16-,17+,22+,23+,24-,28+/m0/s1 C29H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76333 InChIKey CYUBPHQYPCCGFQ-HZHINSRMSA-H Marvin 26.1 7 2026-09-22 +76335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCC([O-])=O C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76335 InChI InChI=1S/C29H46N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-15,17,22-24,28,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/t17-,22-,23-,24+,28-/m1/s1 C29H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76335 InChIKey YBYNWPGFFKQFTA-NOQDIWQESA-H Marvin 26.1 7 2026-09-22 +76340 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCC([O-])=O C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76340 InChI InChI=1S/C33H54N7O19P3S/c1-33(2,28(46)31(47)36-14-13-22(41)35-15-16-63-24(44)12-10-8-6-4-3-5-7-9-11-23(42)43)18-56-62(53,54)59-61(51,52)55-17-21-27(58-60(48,49)50)26(45)32(57-21)40-20-39-25-29(34)37-19-38-30(25)40/h10,12,19-21,26-28,32,45-46H,3-9,11,13-18H2,1-2H3,(H,35,41)(H,36,47)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b12-10+/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76340 InChIKey HDHLFIYFSWIQDJ-PZNLSDOMSA-H Marvin 26.1 7 2026-09-22 +76342 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCC([O-])=O C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76342 InChI InChI=1S/C33H56N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-21,26-28,32,41,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t20-,21+,26+,27+,28-,32+/m0/s1 C33H50N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76342 InChIKey OOBIFVLIQDTVQU-IWSLRNGJSA-H Marvin 26.1 7 2026-09-22 +76346 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCC([O-])=O C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76346 InChI InChI=1S/C33H54N7O20P3S/c1-33(2,28(47)31(48)36-12-11-22(42)35-13-14-64-24(45)15-20(41)9-7-5-3-4-6-8-10-23(43)44)17-57-63(54,55)60-62(52,53)56-16-21-27(59-61(49,50)51)26(46)32(58-21)40-19-39-25-29(34)37-18-38-30(25)40/h18-19,21,26-28,32,46-47H,3-17H2,1-2H3,(H,35,42)(H,36,48)(H,43,44)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-6/t21-,26-,27-,28+,32-/m1/s1 C33H48N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76346 InChIKey GTCFNNJOLWAWQQ-HTKIKNFPSA-H Marvin 26.1 7 2026-09-22 +76347 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76347 InChI InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/b10-8+/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +76347 InChIKey JHQDYQPTIXKJBS-KWJGNTRJSA-H Marvin 26.1 7 2026-09-22 +76348 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCC([O-])=O C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76348 InChI InChI=1S/C31H52N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-19,24-26,30,39,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C31H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76348 InChIKey HYEKPXJYCGYZEG-BBJTXHABSA-H Marvin 26.1 7 2026-09-22 +76349 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCC([O-])=O C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76349 InChI InChI=1S/C31H50N7O20P3S/c1-31(2,26(45)29(46)34-10-9-20(40)33-11-12-62-22(43)13-18(39)7-5-3-4-6-8-21(41)42)15-55-61(52,53)58-60(50,51)54-14-19-25(57-59(47,48)49)24(44)30(56-19)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,19,24-26,30,44-45H,3-15H2,1-2H3,(H,33,40)(H,34,46)(H,41,42)(H,50,51)(H,52,53)(H2,32,35,36)(H2,47,48,49)/p-6/t19-,24-,25-,26+,30-/m1/s1 C31H44N7O20P3S -6 Marvin 26.1 7 2026-09-22 +76349 InChIKey KWGOAMVVCDRMMC-PVMJKYSESA-H Marvin 26.1 7 2026-09-22 +76356 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76356 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76356 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-22 +76360 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76360 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76360 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-22 +76364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76364 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76364 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-22 +76366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76366 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76366 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-22 +76367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76367 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76367 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-22 +76368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76368 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-22 +76373 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76373 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76373 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-22 +76374 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76374 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76374 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-22 +76375 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76375 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76375 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-22 +76377 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76377 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76377 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-22 +76378 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76378 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76378 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-22 +76382 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76382 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76382 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-22 +76383 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76383 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76383 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-22 +76384 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76384 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76384 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-22 +76385 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76385 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76385 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-22 +76386 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76386 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76386 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-22 +76387 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76387 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76387 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-22 +76388 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76388 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76388 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-22 +76389 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76389 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76389 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-22 +76391 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76391 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76391 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-22 +76392 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76392 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76392 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-22 +76393 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76393 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76393 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-22 +76408 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76408 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76408 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-22 +76409 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76409 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76409 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-22 +76410 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76410 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76410 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-22 +76411 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76411 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76411 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-22 +76412 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76412 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76412 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-22 +76415 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76415 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76415 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-22 +76416 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76416 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76416 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-22 +76417 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76417 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76417 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-22 +76418 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76418 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76418 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-22 +76419 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76419 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76419 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-22 +76420 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76420 InChI InChI=1S/C47H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76420 InChIKey JGQXTWKIPSTHPW-RRFHJBMGSA-I Marvin 26.1 7 2026-09-22 +76421 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76421 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4-7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76421 InChIKey KUHKGOMDGCAMJH-WJKIVSLESA-I Marvin 26.1 7 2026-09-22 +76422 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76422 InChI InChI=1S/C49H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4-7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76422 InChIKey DJFYUJGCXYXLHR-USTMILFWSA-I Marvin 26.1 7 2026-09-22 +76428 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76428 InChI InChI=1S/C49H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4-7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76428 InChIKey JXEUFGLQOCIMLF-SFEDFVPASA-I Marvin 26.1 7 2026-09-22 +76430 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76430 InChI InChI=1S/C51H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4-7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76430 InChIKey YBZJYHMAYFENAR-XQDVMTGESA-I Marvin 26.1 7 2026-09-22 +76431 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76431 InChI InChI=1S/C51H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4-7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76431 InChIKey PMUFZKASJXZMSD-BOTRCYAPSA-I Marvin 26.1 7 2026-09-22 +76432 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76432 InChI InChI=1S/C53H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4-7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76432 InChIKey WGVPAMMHPYEHJA-HLEWXMEVSA-I Marvin 26.1 7 2026-09-22 +76434 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76434 InChI InChI=1S/C53H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4-7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76434 InChIKey JUNGIIYCLWKIRQ-DDUAQYCJSA-I Marvin 26.1 7 2026-09-22 +76435 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76435 InChI InChI=1S/C55H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4-7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76435 InChIKey FHKKUUCZVAKCBE-QQFDMKDCSA-I Marvin 26.1 7 2026-09-22 +76436 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76436 InChI InChI=1S/C55H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4-7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76436 InChIKey XBHYONKUMYHCHT-QWCIKKMASA-I Marvin 26.1 7 2026-09-22 +76437 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76437 InChI InChI=1S/C57H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4-7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76437 InChIKey MIEDBYSONFBPDU-CJBYYQFHSA-I Marvin 26.1 7 2026-09-22 +76438 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76438 InChI InChI=1S/C57H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4-7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76438 InChIKey FLCCMDDFGTYXEW-PGAAPNDCSA-I Marvin 26.1 7 2026-09-22 +76440 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76440 InChI InChI=1S/C59H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4-7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H97N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76440 InChIKey JVYBMQPWZSJJSQ-FNQBGYQWSA-I Marvin 26.1 7 2026-09-22 +76441 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76441 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4-7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76441 InChIKey JDCTVUCXUCAFBQ-BHEHYQGESA-I Marvin 26.1 7 2026-09-22 +76442 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76442 InChI InChI=1S/C59H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4-7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H97N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76442 InChIKey MPHRLJCMLNJAFD-WMVBGHTASA-I Marvin 26.1 7 2026-09-22 +76455 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76455 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76455 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-22 +76456 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76456 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76456 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-22 +76457 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76457 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76457 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-22 +76458 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76458 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76458 InChIKey PTROMSLVPFEIQJ-QPYOYMCKSA-I Marvin 26.1 7 2026-09-22 +76460 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76460 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76460 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-22 +76461 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76461 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76461 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-22 +76462 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76462 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76462 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-22 +76464 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76464 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76464 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-22 +76466 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76466 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,33-36,40-42,46,55,58-59H,4,7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76466 InChIKey YDSCSXCRXINHHW-FZEVWMMTSA-I Marvin 26.1 7 2026-09-22 +76467 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76467 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76467 InChIKey SGFMOELYADHXRG-PUSKVLHNSA-I Marvin 26.1 7 2026-09-22 +76468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76468 InChI InChI=1S/C49H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,35-38,42-44,48,57,60-61H,4,7,10,13,16,19-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76468 InChIKey WNZUYTLVQKWXFO-RQCCYJGESA-I Marvin 26.1 7 2026-09-22 +76469 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76469 InChI InChI=1S/C49H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76469 InChIKey ALJKNJFIRAHTKQ-SXPOZTQLSA-I Marvin 26.1 7 2026-09-22 +76470 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76470 InChI InChI=1S/C51H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,37-40,44-46,50,59,62-63H,4,7,10,13,16,19-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76470 InChIKey ZFKMTILXBWNELO-YFDUICMCSA-I Marvin 26.1 7 2026-09-22 +76471 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76471 InChI InChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76471 InChIKey LMOWYHIJZNHOAB-MYOGIKSTSA-I Marvin 26.1 7 2026-09-22 +76473 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76473 InChI InChI=1S/C53H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,39-42,46-48,52,61,64-65H,4,7,10,13,16,19-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76473 InChIKey KPOSZALBEXIMSM-JMHZWYDESA-I Marvin 26.1 7 2026-09-22 +76474 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76474 InChI InChI=1S/C53H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76474 InChIKey NROCEZUQNQCDIT-HAZLEPNUSA-I Marvin 26.1 7 2026-09-22 +76475 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76475 InChI InChI=1S/C55H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,41-44,48-50,54,63,66-67H,4,7,10,13,16,19-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76475 InChIKey IGBKAKZHTGQNCW-QPNOSJOJSA-I Marvin 26.1 7 2026-09-22 +76476 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76476 InChI InChI=1S/C55H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76476 InChIKey NPZZFOOSWPVLIC-AJNZEXSOSA-I Marvin 26.1 7 2026-09-22 +76477 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76477 InChI InChI=1S/C57H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,43-46,50-52,56,65,68-69H,4,7,10,13,16,19-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76477 InChIKey OWCSYUWJRXXMQT-KBHDNHGZSA-I Marvin 26.1 7 2026-09-22 +76478 SMILE CCCC(=O)OCC(CO[*])O[*] C7H12O4R2 0 Marvin 26.1 7 2026-09-22 +76479 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76479 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76479 InChIKey HCKSDWYBQHGZRR-IAZRHCADSA-I Marvin 26.1 7 2026-09-22 +76481 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76481 InChI InChI=1S/C59H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-47(67)42-50(69)88-41-40-61-49(68)38-39-62-57(72)54(71)59(2,3)44-81-87(78,79)84-86(76,77)80-43-48-53(83-85(73,74)75)52(70)58(82-48)66-46-65-51-55(60)63-45-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,45-48,52-54,58,67,70-71H,4,7,10,13,16,19-44H2,1-3H3,(H,61,68)(H,62,72)(H,76,77)(H,78,79)(H2,60,63,64)(H2,73,74,75)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t47-,48-,52-,53-,54+,58-/m1/s1 C59H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76481 InChIKey RRPYBLLFANVYFK-JPSCZFTLSA-I Marvin 26.1 7 2026-09-22 +76483 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76483 InChI InChI=1S/C59H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,38-39,46-48,52-54,58,69-70H,4,7,10,13,16,19-37,40-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,39-38+/t48-,52-,53-,54+,58-/m1/s1 C59H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76483 InChIKey YGURXRLJAPLDGC-IQFANKKTSA-I Marvin 26.1 7 2026-09-22 +76484 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76484 InChI InChI=1S/C59H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-50(68)87-43-42-61-49(67)40-41-62-57(71)54(70)59(2,3)45-80-86(77,78)83-85(75,76)79-44-48-53(82-84(72,73)74)52(69)58(81-48)66-47-65-51-55(60)63-46-64-56(51)66/h5-6,8-9,11-12,14-15,17-18,46-48,52-54,58,69-70H,4,7,10,13,16,19-45H2,1-3H3,(H,61,67)(H,62,71)(H,75,76)(H,77,78)(H2,60,63,64)(H2,72,73,74)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t48-,52-,53-,54+,58-/m1/s1 C59H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76484 InChIKey RERZAECWBHIRBM-YGXFSRDHSA-I Marvin 26.1 7 2026-09-22 +76491 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76491 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-36,40-42,46,55,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t35-,36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76491 InChIKey HJHGIVNGUOBMSF-BDGXUZSASA-I Marvin 26.1 7 2026-09-22 +76493 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76493 InChI InChI=1S/C47H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76493 InChIKey ZMHVUCWDQCOLOQ-MPZIDFMYSA-I Marvin 26.1 7 2026-09-22 +76494 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76494 InChI InChI=1S/C49H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-38,42-44,48,57,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t37-,38-,42-,43-,44+,48-/m1/s1 C49H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76494 InChIKey DLISGWFAFHLYFB-YNVXCXPQSA-I Marvin 26.1 7 2026-09-22 +76495 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76495 InChI InChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76495 InChIKey HPQINHSADAKRGK-DSARFXJESA-I Marvin 26.1 7 2026-09-22 +76496 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76496 InChI InChI=1S/C51H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-40,44-46,50,59,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t39-,40-,44-,45-,46+,50-/m1/s1 C51H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76496 InChIKey LWQPMSHNJXBNDV-JAGNYNQQSA-I Marvin 26.1 7 2026-09-22 +76497 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76497 InChI InChI=1S/C51H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19,22-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76497 InChIKey NCGGYQPDQZXXHV-HFIYAFHYSA-I Marvin 26.1 7 2026-09-22 +76502 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76502 InChI InChI=1S/C53H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-42,46-48,52,61,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t41-,42-,46-,47-,48+,52-/m1/s1 C53H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76502 InChIKey SNXAVBGPAGYISO-ALHQLESVSA-I Marvin 26.1 7 2026-09-22 +76503 SMILE CCCC(=O)OCC(O)CO C7H14O4 0 Marvin 26.1 7 2026-09-22 +76503 InChI InChI=1S/C7H14O4/c1-2-3-7(10)11-5-6(9)4-8/h6,8-9H,2-5H2,1H3 C7H14O4 0 Marvin 26.1 7 2026-09-22 +76503 InChIKey RIEABXYBQSLTFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76504 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76504 InChI InChI=1S/C53H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,32-33,40-42,46-48,52,63-64H,4,7,10,13,16,19,22-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76504 InChIKey KAFBLEUUSSNJSY-QLMIOEOTSA-I Marvin 26.1 7 2026-09-22 +76505 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76505 InChI InChI=1S/C55H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,41-44,48-50,54,63,66-67H,4,7,10,13,16,19,22-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t43-,44-,48-,49-,50+,54-/m1/s1 C55H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76505 InChIKey OVNZLBLXWFFQEJ-HLDRNNPKSA-I Marvin 26.1 7 2026-09-22 +76506 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76506 InChI InChI=1S/C55H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h5-6,8-9,11-12,14-15,17-18,20-21,34-35,42-44,48-50,54,65-66H,4,7,10,13,16,19,22-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76506 InChIKey ARTZEKYRPKEAEJ-QEGLSQQWSA-I Marvin 26.1 7 2026-09-22 +76513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76513 InChI InChI=1S/C57H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,43-46,50-52,56,65,68-69H,4,7,10,13,16,19,22-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t45-,46-,50-,51-,52+,56-/m1/s1 C57H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76513 InChIKey XWQWNHYCZCOINL-XGXBGGTPSA-I Marvin 26.1 7 2026-09-22 +76514 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76514 InChI InChI=1S/C57H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76514 InChIKey AXFJADSOKDNKNX-BRRBPCAFSA-I Marvin 26.1 7 2026-09-22 +76515 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76515 InChI InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,20-21,44-46,50-52,56,67-68H,4,7,10,13,16,19,22-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t46-,50-,51-,52+,56-/m1/s1 C57H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76515 InChIKey YLCNUSFRBOPINH-JSNRCNKJSA-I Marvin 26.1 7 2026-09-22 +76526 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76526 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76526 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +76527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +76527 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +76527 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-22 +76528 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9PR -1 Marvin 26.1 7 2026-09-22 +76533 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2R -2 Marvin 26.1 7 2026-09-22 +76545 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +76545 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +76545 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76552 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76552 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76552 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-22 +76555 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76555 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76555 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-22 +76557 SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76557 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76557 InChIKey SCDXBWNPJAGEEK-ORSZBQJQSA-I Marvin 26.1 7 2026-09-22 +76558 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76558 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76558 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-22 +76559 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76559 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-28,30,34-36,40,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76559 InChIKey YOTWNHFOPMWWQA-VNNCJAHTSA-I Marvin 26.1 7 2026-09-22 +76561 SMILE CCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76561 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h9-10,27-30,34-36,40,49,52-53H,4-8,11-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b10-9-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +76561 InChIKey MNTYKYKLBOOZFS-ZCOJPPKVSA-I Marvin 26.1 7 2026-09-22 +76562 SMILE CCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76562 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,20-21,28-30,34-36,40,51-52H,4-8,11-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76562 InChIKey UODBMTONMVKPGP-XGJFVXMKSA-I Marvin 26.1 7 2026-09-22 +76563 SMILE CCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76563 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h9-10,28-30,34-36,40,51-52H,4-8,11-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b10-9-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +76563 InChIKey UZVWVONIQVFUPF-VNNCJAHTSA-I Marvin 26.1 7 2026-09-22 +76565 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-22 +76565 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-22 +76565 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76585 SMILE [*]OC[C@H](COC([*])=O)OC([*])=O C5H5O5R3 0 Marvin 26.1 7 2026-09-22 +76590 SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6PR2 -1 Marvin 26.1 7 2026-09-22 +76591 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +76591 InChI InChI=1S/C27H46O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,18-19,21-25,28-29H,5-7,9-17H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +76591 InChIKey FYHRJWMENCALJY-YSQMORBQSA-N Marvin 26.1 7 2026-09-22 +76592 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +76592 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +76592 InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-22 +76593 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8PR3 -1 Marvin 26.1 7 2026-09-22 +76594 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCC1CC1[*] C15H23O8PR3 -1 Marvin 26.1 7 2026-09-22 +76596 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-22 +76596 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-22 +76596 InChIKey NPSPRYXPOGPCPM-KEOHHSTQSA-L Marvin 26.1 7 2026-09-22 +76610 SMILE OCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O3 -1 Marvin 26.1 7 2026-09-22 +76610 InChI InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)/p-1 C24H47O3 -1 Marvin 26.1 7 2026-09-22 +76610 InChIKey OVBKVWSHXDCSTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76613 SMILE CCCCCCCCCCCCCC(O)CC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +76613 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +76613 InChIKey CBWALJHXHCJYTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76614 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +76614 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +76614 InChIKey POMQYTSPMKEQNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76615 SMILE OCCCCCCCCCCCCCCCC(O)CC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +76615 InChI InChI=1S/C18H36O4/c19-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17(20)16-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +76615 InChIKey WDMZPXGZMRNVCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76616 SMILE CCCCCCCCCC(O)CC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +76616 InChI InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +76616 InChIKey MUCMKTPAZLSKTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76618 SMILE OCCCCCCCCCC(O)CC([O-])=O C12H23O4 -1 Marvin 26.1 7 2026-09-22 +76618 InChI InChI=1S/C12H24O4/c13-9-7-5-3-1-2-4-6-8-11(14)10-12(15)16/h11,13-14H,1-10H2,(H,15,16)/p-1 C12H23O4 -1 Marvin 26.1 7 2026-09-22 +76618 InChIKey JGEFOCOPBYAGDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76619 SMILE C[*]C(O)=O C2H4O2R 0 Marvin 26.1 7 2026-09-22 +76624 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76624 InChI InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76624 InChIKey NNDIXBJHNLFJJP-DTLRTWKJSA-M Marvin 26.1 7 2026-09-22 +76625 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76625 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76625 InChIKey DXOYQVHGIODESM-KROJNAHFSA-M Marvin 26.1 7 2026-09-22 +76627 SMILE CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76627 InChI InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +76627 InChIKey XFUXZHQUWPFWPR-TWVHMNNTSA-M Marvin 26.1 7 2026-09-22 +76628 SMILE CC(O)CCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +76628 InChI InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +76628 InChIKey KQGAHNAFXMVSGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76633 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 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InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +76635 InChIKey GPQVVJQEBXAKBJ-YQLHGUCYSA-M Marvin 26.1 7 2026-09-22 +76636 SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +76636 InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +76636 InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-22 +76639 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +76639 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)/p-1 C22H43O3 -1 Marvin 26.1 7 2026-09-22 +76722 InChIKey RPGJJWLCCOPDAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76724 SMILE CCCCCCCCCCCCCCCCC(O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +76724 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +76724 InChIKey KIHBGTRZFAVZRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76732 SMILE CCCCCCCCCCCCCCCCCCC(O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +76732 InChI InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23/h19,21H,2-18H2,1H3,(H,22,23)/p-1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +76732 InChIKey CPLYLXYEVLGWFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +76800 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO8 1 Marvin 26.1 7 2026-09-22 +76800 InChI InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-22 +76800 InChIKey UZQBOFAUUTZOQE-VSLWXVDYSA-O Marvin 26.1 7 2026-09-22 +76801 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO7 1 Marvin 26.1 7 2026-09-22 +76801 InChI InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C28H48NO7 1 Marvin 26.1 7 2026-09-22 +76801 InChIKey OXFYAOOMMKGGAI-JLTOUBQASA-O Marvin 26.1 7 2026-09-22 +76802 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-22 +76802 InChI InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-22 +76802 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-22 +76803 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-22 +76803 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-22 +76803 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-22 +76804 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-22 +76804 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-22 +76804 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-22 +76810 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-22 +76810 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-22 +76810 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-22 +76814 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +76814 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +76814 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-22 +76819 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-22 +76819 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-22 +76819 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-22 +76820 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-22 +76820 InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-22 +76820 InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-22 +76821 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +76821 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +76821 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-22 +76825 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-22 +76825 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-22 +76825 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-22 +76839 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +76839 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +76839 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-22 +76842 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +76842 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +76842 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-H Marvin 26.1 7 2026-09-22 +76844 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-22 +76844 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-22 +76844 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-22 +76846 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-22 +76846 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-22 +76846 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-22 +76849 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-22 +76849 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-22 +76849 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-22 +76851 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-22 +76851 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-22 +76851 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76855 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +76855 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +76855 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +76856 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +76856 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +76856 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +76864 SMILE C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +76864 InChI InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +76864 InChIKey IRZQDMYEJPNDEN-CBAPKCEASA-N Marvin 26.1 7 2026-09-22 +76892 SMILE [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +76892 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +76892 InChIKey HRGFAEUWEMDRRZ-RIZHWKQXSA-F Marvin 26.1 7 2026-09-22 +76894 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +76894 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44-,45+,46+,47+,48-,49+/m0/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +76894 InChIKey KJTFTWQSEBLIPM-RIZHWKQXSA-H Marvin 26.1 7 2026-09-22 +76913 SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +76921 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-22 +76921 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +76921 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +76922 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-22 +76922 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +76922 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +76928 SMILE OC(=O)CC[*] C3H5O2R 0 Marvin 26.1 7 2026-09-22 +76931 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H11N2O8 -5 Marvin 26.1 7 2026-09-22 +76931 InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-5/t6-,7-/m0/s1 C11H11N2O8 -5 Marvin 26.1 7 2026-09-22 +76931 InChIKey OPVPGKGADVGKTG-BQBZGAKWSA-I Marvin 26.1 7 2026-09-22 +76935 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +76935 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +76935 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-22 +76941 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5PR -1 Marvin 26.1 7 2026-09-22 +76942 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +76942 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +76942 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-22 +76943 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-22 +76943 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76943 InChIKey NERNKRPBSOBEHC-ATPOGHATSA-N Marvin 26.1 7 2026-09-22 +76944 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +76944 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76944 InChIKey CECREIRZLPLYDM-RAUXBKROSA-N Marvin 26.1 7 2026-09-22 +76945 SMILE CC(O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +76945 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76945 InChIKey CECREIRZLPLYDM-QGZVKYPTSA-N Marvin 26.1 7 2026-09-22 +76948 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +76948 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76948 InChIKey CECREIRZLPLYDM-LFGUQSLTSA-N Marvin 26.1 7 2026-09-22 +76950 SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-22 +76950 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76950 InChIKey NERNKRPBSOBEHC-PGHZQYBFSA-N Marvin 26.1 7 2026-09-22 +76952 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-22 +76952 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76952 InChIKey NERNKRPBSOBEHC-HZEYQZKKSA-N Marvin 26.1 7 2026-09-22 +76954 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +76954 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +76954 InChIKey CECREIRZLPLYDM-PIKOESSRSA-N Marvin 26.1 7 2026-09-22 +76978 SMILE CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC C27H50O6 0 Marvin 26.1 7 2026-09-22 +76978 InChI InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C27H50O6 0 Marvin 26.1 7 2026-09-22 +76978 InChIKey VLPFTAMPNXLGLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +76979 SMILE CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-22 +76979 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 C19H36O5 0 Marvin 26.1 7 2026-09-22 +76979 InChIKey ZQBULZYTDGUSSK-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +76981 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-22 +76981 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-22 +76981 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +76982 SMILE CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-22 +76982 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m1/s1 C19H36O5 0 Marvin 26.1 7 2026-09-22 +76982 InChIKey ZQBULZYTDGUSSK-QGZVFWFLSA-N Marvin 26.1 7 2026-09-22 +77000 SMILE CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C36H68O10P -1 Marvin 26.1 7 2026-09-22 +77000 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h15-16,33-34,37-38H,3-14,17-32H2,1-2H3,(H,41,42)/p-1/b16-15-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-22 +77000 InChIKey NJBICDZLLUNWQC-WYRVCTHCSA-M Marvin 26.1 7 2026-09-22 +77001 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC C34H66O10P -1 Marvin 26.1 7 2026-09-22 +77001 InChI InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-17-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1 C34H66O10P -1 Marvin 26.1 7 2026-09-22 +77001 InChIKey JEFIPDXUAUIVAD-AJQTZOPKSA-M Marvin 26.1 7 2026-09-22 +77015 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +77015 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +77015 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-22 +77016 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-22 +77016 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-22 +77016 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-22 +77017 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +77017 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +77017 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-22 +77033 SMILE OCCCCCCCCCCCCCC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +77033 InChI InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +77033 InChIKey JOSXCARTDOQGLV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77037 SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NOR 1 Marvin 26.1 7 2026-09-22 +77038 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77038 InChI InChI=1S/C35H60N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-23,28-30,34,43,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t22-,23+,28+,29+,30-,34+/m0/s1 C35H54N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77038 InChIKey FFGRDSVMHUQCLS-FPTUOSRSSA-H Marvin 26.1 7 2026-09-22 +77039 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77039 InChI InChI=1S/C35H58N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h12,14,21-23,28-30,34,47-48H,3-11,13,15-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/b14-12+/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77039 InChIKey SFSYDKBWVPWWFQ-KHXGTSCESA-H Marvin 26.1 7 2026-09-22 +77041 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77041 InChI InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H52N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77041 InChIKey BBFDWYFIECYVAX-XIOMLZLPSA-H Marvin 26.1 7 2026-09-22 +77047 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-22 +77047 InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-22 +77047 InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-22 +77061 SMILE CC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77061 InChI InChI=1S/C32H56N7O17P3S/c1-19(2)7-6-8-20(3)9-10-23(41)60-14-13-34-22(40)11-12-35-30(44)27(43)32(4,5)16-53-59(50,51)56-58(48,49)52-15-21-26(55-57(45,46)47)25(42)31(54-21)39-18-38-24-28(33)36-17-37-29(24)39/h17-21,25-27,31,42-43H,6-16H2,1-5H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t20?,21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77061 InChIKey YGNKJFPEXQCWDB-ANHZDMDASA-I Marvin 26.1 7 2026-09-22 +77063 SMILE CC(C)CCCC(C)CCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-22 +77063 InChI InChI=1S/C11H22O2/c1-9(2)5-4-6-10(3)7-8-11(12)13/h9-10H,4-8H2,1-3H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-22 +77063 InChIKey VZPIUNDOWLDCTC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77073 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-22 +77073 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-22 +77073 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-22 +77074 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C29H34NO11 1 Marvin 26.1 7 2026-09-22 +77074 InChI InChI=1S/C29H33NO11/c1-5-29(37)10-15(41-16-9-13(30)23(31)11(2)40-16)18-19(22(29)28(36)39-4)27(35)20-21(26(18)34)25(33)17-12(24(20)32)7-6-8-14(17)38-3/h6-8,11,13,15-16,22-23,31,34-35,37H,5,9-10,30H2,1-4H3/p+1/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H34NO11 1 Marvin 26.1 7 2026-09-22 +77074 InChIKey KPBSBYSJFXROOJ-FUXNZPHBSA-O Marvin 26.1 7 2026-09-22 +77075 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77075 InChI InChI=1S/C37H62N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h14,16,23-25,30-32,36,49-50H,3-13,15,17-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/b16-14+/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77075 InChIKey SJBSPCRLRGPAHQ-OHCWBFRRSA-H Marvin 26.1 7 2026-09-22 +77076 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C28H31NO11 0 Marvin 26.1 7 2026-09-22 +77076 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-22 +77076 InChIKey ROYGEIBVSIXOBH-QWWLYEKJSA-N Marvin 26.1 7 2026-09-22 +77077 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-22 +77077 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-22 +77077 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-22 +77079 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77079 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25-,30-,31-,32+,36-/m1/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77079 InChIKey QNUDSTASHBDCFR-BCGNJVCZSA-H Marvin 26.1 7 2026-09-22 +77080 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77080 InChI InChI=1S/C37H64N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-25,30-32,36,45,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t24-,25+,30+,31+,32-,36+/m0/s1 C37H58N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77080 InChIKey QNUDSTASHBDCFR-SVVIZOHVSA-H Marvin 26.1 7 2026-09-22 +77081 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77081 InChI InChI=1S/C37H62N7O20P3S/c1-37(2,32(51)35(52)40-16-15-26(46)39-17-18-68-28(49)19-24(45)13-11-9-7-5-3-4-6-8-10-12-14-27(47)48)21-61-67(58,59)64-66(56,57)60-20-25-31(63-65(53,54)55)30(50)36(62-25)44-23-43-29-33(38)41-22-42-34(29)44/h22-23,25,30-32,36,50-51H,3-21H2,1-2H3,(H,39,46)(H,40,52)(H,47,48)(H,56,57)(H,58,59)(H2,38,41,42)(H2,53,54,55)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H56N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77081 InChIKey IXGAITYGUGEYTF-CCAJQFMUSA-H Marvin 26.1 7 2026-09-22 +77084 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCC([O-])=O C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77084 InChI InChI=1S/C35H60N7O19P3S/c1-35(2,30(48)33(49)38-16-15-24(43)37-17-18-65-26(46)14-12-10-8-6-4-3-5-7-9-11-13-25(44)45)20-58-64(55,56)61-63(53,54)57-19-23-29(60-62(50,51)52)28(47)34(59-23)42-22-41-27-31(36)39-21-40-32(27)42/h21-23,28-30,34,47-48H,3-20H2,1-2H3,(H,37,43)(H,38,49)(H,44,45)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-6/t23-,28-,29-,30+,34-/m1/s1 C35H54N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77084 InChIKey TVXJIGZINAEEEG-XIOMLZLPSA-H Marvin 26.1 7 2026-09-22 +77085 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77085 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-22 +77085 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-22 +77086 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-22 +77086 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-22 +77086 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-22 +77087 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C23H42NO6 -1 Marvin 26.1 7 2026-09-22 +77087 InChI InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/p-1/t20-/m1/s1 C23H42NO6 -1 Marvin 26.1 7 2026-09-22 +77087 InChIKey UNHCPLSWMNPZTD-HXUWFJFHSA-M Marvin 26.1 7 2026-09-22 +77091 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-22 +77091 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-22 +77091 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-22 +77092 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 0 Marvin 26.1 7 2026-09-22 +77092 InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O2S 0 Marvin 26.1 7 2026-09-22 +77092 InChIKey HDDSHPAODJUKPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77093 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H76O5 0 Marvin 26.1 7 2026-09-22 +77093 InChI InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1 C43H76O5 0 Marvin 26.1 7 2026-09-22 +77093 InChIKey OUGXERRDRINUQU-AICYSBPGSA-N Marvin 26.1 7 2026-09-22 +77094 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75O8P -2 Marvin 26.1 7 2026-09-22 +77094 InChI InChI=1S/C43H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3,(H2,46,47,48)/p-2/b14-12-,20-18-,26-24-,32-30-/t41-/m1/s1 C43H75O8P -2 Marvin 26.1 7 2026-09-22 +77094 InChIKey BUASSZKGBZNMSS-GCHPDOOSSA-L Marvin 26.1 7 2026-09-22 +77096 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-22 +77096 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-22 +77096 InChIKey YJEMDFYSDGNQNM-NDUZERMISA-N Marvin 26.1 7 2026-09-22 +77097 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H72O5 0 Marvin 26.1 7 2026-09-22 +77097 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-22 +77097 InChIKey AJMZUFBKADIAKC-SKTOPKGQSA-N Marvin 26.1 7 2026-09-22 +77098 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-22 +77098 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37H,3-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b14-12-,20-18-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +77098 InChIKey QYYWMYCDFOLKKH-DAKWMOBOSA-L Marvin 26.1 7 2026-09-22 +77099 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77099 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29+,32+,33+,34-,38+/m0/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77099 InChIKey XYJPSQPVCBNZHT-DHBXAFLLSA-I Marvin 26.1 7 2026-09-22 +77125 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H68O5 0 Marvin 26.1 7 2026-09-22 +77125 InChI InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1 C43H68O5 0 Marvin 26.1 7 2026-09-22 +77125 InChIKey FVXRWZPVZULNCQ-ZPRYGCIXSA-N Marvin 26.1 7 2026-09-22 +77126 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H67O8P -2 Marvin 26.1 7 2026-09-22 +77126 InChI InChI=1S/C43H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41H,3-10,15-16,21-22,27-28,33-40H2,1-2H3,(H2,46,47,48)/p-2/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m1/s1 C43H67O8P -2 Marvin 26.1 7 2026-09-22 +77126 InChIKey GDYHKPCXCBYUMI-UUSMYCRBSA-L Marvin 26.1 7 2026-09-22 +77127 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H68O5 0 Marvin 26.1 7 2026-09-22 +77127 InChI InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t37-/m0/s1 C39H68O5 0 Marvin 26.1 7 2026-09-22 +77127 InChIKey MQGBAQLIFKSMEM-ZHARMHCNSA-N Marvin 26.1 7 2026-09-22 +77128 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H67O8P -2 Marvin 26.1 7 2026-09-22 +77128 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37H,3-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b13-11-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-22 +77128 InChIKey OBXRDFNCKFWKNY-UCEXZFFASA-L Marvin 26.1 7 2026-09-22 +77129 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H72O5 0 Marvin 26.1 7 2026-09-22 +77129 InChI InChI=1S/C43H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41,44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m0/s1 C43H72O5 0 Marvin 26.1 7 2026-09-22 +77129 InChIKey LBDXVTOFXXDOGH-KXYFHQNYSA-N Marvin 26.1 7 2026-09-22 +77130 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C43H71O8P -2 Marvin 26.1 7 2026-09-22 +77130 InChI InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,41H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-40H2,1-2H3,(H2,46,47,48)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t41-/m1/s1 C43H71O8P -2 Marvin 26.1 7 2026-09-22 +77130 InChIKey SFHGEOGVGJYLEK-USQBYQOHSA-L Marvin 26.1 7 2026-09-22 +77132 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +77132 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +77132 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-22 +77133 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +77133 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +77133 InChIKey QTQNAYQDKCBJTC-VRPWFDPXSA-M Marvin 26.1 7 2026-09-22 +77134 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O C6H10O11PS -3 Marvin 26.1 7 2026-09-22 +77134 InChI InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C6H10O11PS -3 Marvin 26.1 7 2026-09-22 +77134 InChIKey IZVMCURFIBVEOJ-VRPWFDPXSA-K Marvin 26.1 7 2026-09-22 +77135 SMILE OC(CS([O-])(=O)=O)C=O C3H5O5S -1 Marvin 26.1 7 2026-09-22 +77135 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-22 +77135 InChIKey GVEIZEMJOBQMCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77136 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H81O16P2 -3 Marvin 26.1 7 2026-09-22 +77136 InChI InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)46(43(51)45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44-,45-,46+,47+/m1/s1 C47H81O16P2 -3 Marvin 26.1 7 2026-09-22 +77136 InChIKey ROKMWIUSHIHOGI-BWTMTLBLSA-K Marvin 26.1 7 2026-09-22 +77137 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O19P3 -5 Marvin 26.1 7 2026-09-22 +77137 InChI InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 C47H80O19P3 -5 Marvin 26.1 7 2026-09-22 +77137 InChIKey CNWINRVXAYPOMW-FCNJXWMTSA-I Marvin 26.1 7 2026-09-22 +77138 SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-22 +77138 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-22 +77138 InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77139 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H83O16P2 -3 Marvin 26.1 7 2026-09-22 +77139 InChI InChI=1S/C45H86O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)44(41(49)43(45)51)60-62(52,53)54/h18,20,37,40-45,48-51H,3-17,19,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b20-18-/t37-,40-,41+,42-,43-,44+,45+/m1/s1 C45H83O16P2 -3 Marvin 26.1 7 2026-09-22 +77139 InChIKey HGTWQOJDTOGJCZ-OWWMKGAESA-K Marvin 26.1 7 2026-09-22 +77140 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H82O19P3 -5 Marvin 26.1 7 2026-09-22 +77140 InChI InChI=1S/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/p-5/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1 C45H82O19P3 -5 Marvin 26.1 7 2026-09-22 +77140 InChIKey BWAQTKMFCCUVOJ-MDCBNCSGSA-I Marvin 26.1 7 2026-09-22 +77141 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +77141 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +77141 InChIKey UOKMGZNPGFVBLH-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +77142 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +77142 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +77142 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +77143 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +77143 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +77143 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +77144 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +77144 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +77144 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-22 +77145 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +77145 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +77145 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +77146 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-22 +77146 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,44-31-30(42)29(41)28(40)23(19-37)43-31)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(39)32(3,4)24(33)12-17-34(25,35)6/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-22 +77146 InChIKey FVIZARNDLVOMSU-IRFFNABBSA-N Marvin 26.1 7 2026-09-22 +77147 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-22 +77147 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-22 +77147 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-22 +77148 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)C(C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O C48H82O18 0 Marvin 26.1 7 2026-09-22 +77148 InChI InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-22 +77148 InChIKey PWAOOJDMFUQOKB-WCZZMFLVSA-N Marvin 26.1 7 2026-09-22 +77149 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C47H80O18 0 Marvin 26.1 7 2026-09-22 +77149 InChI 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CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +77156 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +77156 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-22 +77157 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C41H70O12 0 Marvin 26.1 7 2026-09-22 +77157 InChI 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InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/p-3/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1 C47H81O16P2 -3 Marvin 26.1 7 2026-09-22 +77160 InChIKey JUNGBTKNDVCWEU-VQMOLPRYSA-K Marvin 26.1 7 2026-09-22 +77163 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O13P -1 Marvin 26.1 7 2026-09-22 +77163 InChI InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H84O13P -1 Marvin 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InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-22 +77165 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-22 +77166 SMILE CC12CCC3C(CCC4=CC(=O)C=CC34C)C1CCC2[*] C19H25OR 0 Marvin 26.1 7 2026-09-22 +77167 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H77O16P2 -3 Marvin 26.1 7 2026-09-22 +77167 InChI InChI=1S/C45H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)57-35-37(59-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-58-63(55,56)61-45-42(50)40(48)41(49)44(43(45)51)60-62(52,53)54/h11-14,17-20,37,40-45,48-51H,3-10,15-16,21-36H2,1-2H3,(H,55,56)(H2,52,53,54)/p-3/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42-,43-,44+,45-/m1/s1 C45H77O16P2 -3 Marvin 26.1 7 2026-09-22 +77167 InChIKey LJVKYBOCYGSTNZ-XDXVSMCASA-K Marvin 26.1 7 2026-09-22 +77184 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H70O4 0 Marvin 26.1 7 2026-09-22 +77184 InChI InChI=1S/C39H70O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(41)43-38(36-40)37-42-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38,40H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3/b13-11-,19-17-,22-21-,28-26-/t38-/m0/s1 C39H70O4 0 Marvin 26.1 7 2026-09-22 +77184 InChIKey XJABYZRQSHIMPE-ZJLQSMOZSA-N Marvin 26.1 7 2026-09-22 +77185 SMILE CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72O4 0 Marvin 26.1 7 2026-09-22 +77185 InChI InChI=1S/C37H72O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(39)41-36(34-38)35-40-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36,38H,3-16,18,20-35H2,1-2H3/b19-17-/t36-/m0/s1 C37H72O4 0 Marvin 26.1 7 2026-09-22 +77185 InChIKey ZDRGKGZHXIWXJD-MEVCPPAWSA-N Marvin 26.1 7 2026-09-22 +77186 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C39H69O7P -2 Marvin 26.1 7 2026-09-22 +77186 InChI InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,38H,3-10,12,14-16,18,20,23-25,27,29-37H2,1-2H3,(H2,41,42,43)/p-2/b13-11-,19-17-,22-21-,28-26-/t38-/m1/s1 C39H69O7P -2 Marvin 26.1 7 2026-09-22 +77186 InChIKey AWCDTVVTUFGJRU-JVFFOJBASA-L Marvin 26.1 7 2026-09-22 +77187 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C37H71O7P -2 Marvin 26.1 7 2026-09-22 +77187 InChI InChI=1S/C37H73O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,39,40,41)/p-2/b19-17-/t36-/m1/s1 C37H71O7P -2 Marvin 26.1 7 2026-09-22 +77187 InChIKey ZZDYNTYJHKJVHN-QJEXQQAGSA-L Marvin 26.1 7 2026-09-22 +77190 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +77190 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +77190 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-22 +77220 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +77220 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +77220 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +77223 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-22 +77223 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-22 +77223 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +77224 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +77224 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-22 +77224 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +77225 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-22 +77225 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-22 +77225 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +77226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +77226 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-22 +77226 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-22 +77240 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27R 0 Marvin 26.1 7 2026-09-22 +77250 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77250 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77250 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-22 +77251 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +77251 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +77251 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-22 +77253 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C81H148O17P2 -2 Marvin 26.1 7 2026-09-22 +77253 InChI InChI=1S/C81H150O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h33-40,75-77,82H,5-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H148O17P2 -2 Marvin 26.1 7 2026-09-22 +77253 InChIKey TWHQNHQPSCPQNY-WVRHUKEESA-L Marvin 26.1 7 2026-09-22 +77256 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C45H84O15P2 -2 Marvin 26.1 7 2026-09-22 +77256 InChI InChI=1S/C45H86O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)55-35-41(46)37-57-61(51,52)59-39-43(48)40-60-62(53,54)58-38-42(47)36-56-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43,46-48H,3-16,21-40H2,1-2H3,(H,51,52)(H,53,54)/p-2/b19-17-,20-18-/t41-,42-/m1/s1 C45H84O15P2 -2 Marvin 26.1 7 2026-09-22 +77256 InChIKey TZWVVHWEXQUYPT-YDAWRACYSA-L Marvin 26.1 7 2026-09-22 +77257 SMILE CCCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77257 InChI InChI=1S/C37H66N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,46-47H,5-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t25-,26+,29+,30+,31-,35+/m0/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77257 InChIKey FWYJQYHZZHUZRP-CQCJWWKRSA-I Marvin 26.1 7 2026-09-22 +77259 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C63H116O16P2 -2 Marvin 26.1 7 2026-09-22 +77259 InChI InChI=1S/C63H118O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,58-60,64-65H,4-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H116O16P2 -2 Marvin 26.1 7 2026-09-22 +77259 InChIKey NGKFXJNJRVPYMN-IYJDKBLTSA-L Marvin 26.1 7 2026-09-22 +77268 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +77268 InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +77268 InChIKey PAHGJZDQXIOYTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77272 SMILE O[C@H](COC([*])=O)COC([*])=O C5H6O5R2 0 Marvin 26.1 7 2026-09-22 +77274 SMILE O[C@H](CO[*])COC([*])=O C4H6O4R2 0 Marvin 26.1 7 2026-09-22 +77275 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77275 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77275 InChIKey XYJPSQPVCBNZHT-RNTOLYROSA-I Marvin 26.1 7 2026-09-22 +77283 SMILE O[C@H](CO\C=C/[*])COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +77284 SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C6H7O7PR2 -2 Marvin 26.1 7 2026-09-22 +77286 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C11H20NO7PR2 0 Marvin 26.1 7 2026-09-22 +77287 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6PR 0 Marvin 26.1 7 2026-09-22 +77288 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C7H15NO6PR 0 Marvin 26.1 7 2026-09-22 +77290 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O C8H14NO7PR2 0 Marvin 26.1 7 2026-09-22 +77291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H47NO7PR 0 Marvin 26.1 7 2026-09-22 +77292 SMILE CCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H80NO7P 0 Marvin 26.1 7 2026-09-22 +77292 InChI InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,36,39,43H,6-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-,39-36-/t43-/m1/s1 C44H80NO7P 0 Marvin 26.1 7 2026-09-22 +77292 InChIKey IOYKZPNDXIIXLN-LOQSCQKMSA-N Marvin 26.1 7 2026-09-22 +77293 SMILE CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77293 InChI InChI=1S/C40H70N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h16,23-27,29,32-34,38,49-50H,8-15,17-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/b28-16+/t26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77293 InChIKey WLOASZHRLIOYIA-TXRROMTDSA-I Marvin 26.1 7 2026-09-22 +77294 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C28H53NO7PR 0 Marvin 26.1 7 2026-09-22 +77295 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C27H45NO7PR 0 Marvin 26.1 7 2026-09-22 +77296 SMILE OC[C@@H](CO\C=C/[*])OC([*])=O C6H8O4R2 0 Marvin 26.1 7 2026-09-22 +77297 SMILE OC[C@H](O)CO\C=C/[*] C5H9O3R 0 Marvin 26.1 7 2026-09-22 +77301 SMILE CCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C15H29NO7PR 0 Marvin 26.1 7 2026-09-22 +77302 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C25H49NO7PR 0 Marvin 26.1 7 2026-09-22 +77303 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[NH3+] C23H45NO7PR 0 Marvin 26.1 7 2026-09-22 +77304 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO\C=C/[*])COP([O-])(=O)OCC[N+](C)(C)C C26H51NO7PR 0 Marvin 26.1 7 2026-09-22 +77310 SMILE CCCCCCCCCCCC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77310 InChI InChI=1S/C37H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-25(2)36(49)65-20-19-39-27(45)17-18-40-34(48)31(47)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-30(60-62(50,51)52)29(46)35(59-26)44-24-43-28-32(38)41-23-42-33(28)44/h16,23-24,26,29-31,35,46-47H,5-15,17-22H2,1-4H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b25-16+/t26-,29-,30-,31+,35-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77310 InChIKey WNGGEBDAVYDQDR-CKZWSVNZSA-I Marvin 26.1 7 2026-09-22 +77342 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H45NO9P -1 Marvin 26.1 7 2026-09-22 +77342 InChI InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)34-21(18-26)19-32-35(30,31)33-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t21-,22+/m1/s1 C24H45NO9P -1 Marvin 26.1 7 2026-09-22 +77342 InChIKey QQHKVAJCQFQGMF-YFKVPUFHSA-M Marvin 26.1 7 2026-09-22 +77350 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-22 +77350 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-22 +77350 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-22 +77351 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-22 +77351 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-22 +77351 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-22 +77352 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO7 1 Marvin 26.1 7 2026-09-22 +77352 InChI InChI=1S/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-22 +77352 InChIKey HUKYPYXOBINMND-HYUJHOPRSA-O Marvin 26.1 7 2026-09-22 +77353 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C25H44NO7 1 Marvin 26.1 7 2026-09-22 +77353 InChI InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1 C25H44NO7 1 Marvin 26.1 7 2026-09-22 +77353 InChIKey UEIVQYHYALXCBD-OTUJEKPESA-O Marvin 26.1 7 2026-09-22 +77354 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-22 +77354 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-22 +77354 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-22 +77369 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8PR 0 Marvin 26.1 7 2026-09-22 +77370 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O C22H43NO8PR 0 Marvin 26.1 7 2026-09-22 +77386 SMILE CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC C21H38O6 0 Marvin 26.1 7 2026-09-22 +77386 InChI InChI=1S/C21H38O6/c1-4-7-10-13-19(22)25-16-18(27-21(24)15-12-9-6-3)17-26-20(23)14-11-8-5-2/h18H,4-17H2,1-3H3 C21H38O6 0 Marvin 26.1 7 2026-09-22 +77386 InChIKey MAYCICSNZYXLHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77387 SMILE CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC C15H28O5 0 Marvin 26.1 7 2026-09-22 +77387 InChI InChI=1S/C15H28O5/c1-3-5-7-9-14(17)19-12-13(11-16)20-15(18)10-8-6-4-2/h13,16H,3-12H2,1-2H3/t13-/m1/s1 C15H28O5 0 Marvin 26.1 7 2026-09-22 +77387 InChIKey DRUFTGMQJWWIOL-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +77388 SMILE CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC C33H62O6 0 Marvin 26.1 7 2026-09-22 +77388 InChI InChI=1S/C33H62O6/c1-4-7-10-13-16-19-22-25-31(34)37-28-30(39-33(36)27-24-21-18-15-12-9-6-3)29-38-32(35)26-23-20-17-14-11-8-5-2/h30H,4-29H2,1-3H3 C33H62O6 0 Marvin 26.1 7 2026-09-22 +77388 InChIKey LADGBHLMCUINGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77389 SMILE CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C39H74O6 0 Marvin 26.1 7 2026-09-22 +77389 InChI InChI=1S/C39H74O6/c1-4-7-10-13-16-19-22-25-28-31-37(40)43-34-36(45-39(42)33-30-27-24-21-18-15-12-9-6-3)35-44-38(41)32-29-26-23-20-17-14-11-8-5-2/h36H,4-35H2,1-3H3 C39H74O6 0 Marvin 26.1 7 2026-09-22 +77389 InChIKey VMPHSYLJUKZBJJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77390 SMILE CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCC C27H52O5 0 Marvin 26.1 7 2026-09-22 +77390 InChI InChI=1S/C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h25,28H,3-24H2,1-2H3/t25-/m1/s1 C27H52O5 0 Marvin 26.1 7 2026-09-22 +77390 InChIKey OQQOAWVKVDAJOI-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +77391 SMILE CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C45H86O6 0 Marvin 26.1 7 2026-09-22 +77391 InChI InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 C45H86O6 0 Marvin 26.1 7 2026-09-22 +77391 InChIKey DUXYWXYOBMKGIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77392 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC C31H60O5 0 Marvin 26.1 7 2026-09-22 +77392 InChI InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3/t29-/m1/s1 C31H60O5 0 Marvin 26.1 7 2026-09-22 +77392 InChIKey JFBCSFJKETUREV-GDLZYMKVSA-N Marvin 26.1 7 2026-09-22 +77393 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C51H98O6 0 Marvin 26.1 7 2026-09-22 +77393 InChI InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 C51H98O6 0 Marvin 26.1 7 2026-09-22 +77393 InChIKey PVNIQBQSYATKKL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77394 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCC C35H68O5 0 Marvin 26.1 7 2026-09-22 +77394 InChI InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m1/s1 C35H68O5 0 Marvin 26.1 7 2026-09-22 +77394 InChIKey JEJLGIQLPYYGEE-MGBGTMOVSA-N Marvin 26.1 7 2026-09-22 +77395 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCC C39H76O5 0 Marvin 26.1 7 2026-09-22 +77395 InChI InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m1/s1 C39H76O5 0 Marvin 26.1 7 2026-09-22 +77395 InChIKey UHUSDOQQWJGJQS-DIPNUNPCSA-N Marvin 26.1 7 2026-09-22 +77396 SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +77398 SMILE NC(C#N)c1ccccc1 C8H8N2 0 Marvin 26.1 7 2026-09-22 +77398 InChI InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2 C8H8N2 0 Marvin 26.1 7 2026-09-22 +77398 InChIKey JTIHSSVKTWPPHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77399 SMILE [NH3+][C@@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +77399 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +77399 InChIKey ZGUNAGUHMKGQNY-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +77400 SMILE CCCC(N)C#N C5H10N2 0 Marvin 26.1 7 2026-09-22 +77400 InChI InChI=1S/C5H10N2/c1-2-3-5(7)4-6/h5H,2-3,7H2,1H3 C5H10N2 0 Marvin 26.1 7 2026-09-22 +77400 InChIKey RPMBPYXLPIWSFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77409 SMILE [NH3+]CCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +77409 InChI InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +77409 InChIKey YSVMULOOWPBERR-WHFBIAKZSA-O Marvin 26.1 7 2026-09-22 +77410 SMILE [NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +77410 InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +77410 InChIKey ASYBZHICIMVQII-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +77411 SMILE [NH3+]CC[C@H](O)[C@H]([NH3+])C([O-])=O C5H13N2O3 1 Marvin 26.1 7 2026-09-22 +77411 InChI InChI=1S/C5H12N2O3/c6-2-1-3(8)4(7)5(9)10/h3-4,8H,1-2,6-7H2,(H,9,10)/p+1/t3-,4-/m0/s1 C5H13N2O3 1 Marvin 26.1 7 2026-09-22 +77411 InChIKey UHPDQDWXMXBLRX-IMJSIDKUSA-O Marvin 26.1 7 2026-09-22 +77417 SMILE CCCCCCCCCCCCCCO C14H30O 0 Marvin 26.1 7 2026-09-22 +77417 InChI InChI=1S/C14H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h15H,2-14H2,1H3 C14H30O 0 Marvin 26.1 7 2026-09-22 +77417 InChIKey HLZKNKRTKFSKGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77427 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77427 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +77427 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-22 +77429 SMILE CCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C19H37O6P -2 Marvin 26.1 7 2026-09-22 +77429 InChI InChI=1S/C19H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h2-18H2,1H3,(H2,21,22,23)/p-2 C19H37O6P -2 Marvin 26.1 7 2026-09-22 +77429 InChIKey KFZPNXQHABIFMZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77450 SMILE NC(=O)[*]C(O)=O C2H3NO3R 0 Marvin 26.1 7 2026-09-22 +77452 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C6H14N2O3R2 2 Marvin 26.1 7 2026-09-22 +77460 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +77465 SMILE CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O C21H39O6P -2 Marvin 26.1 7 2026-09-22 +77465 InChI InChI=1S/C21H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h9-10H,2-8,11-20H2,1H3,(H2,23,24,25)/p-2/b10-9- C21H39O6P -2 Marvin 26.1 7 2026-09-22 +77465 InChIKey DAFQBMXTGZLAQG-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +77466 SMILE CCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C15H29O6P -2 Marvin 26.1 7 2026-09-22 +77466 InChI InChI=1S/C15H31O6P/c1-2-3-4-5-6-7-8-9-10-11-12-20-13-15(16)14-21-22(17,18)19/h2-14H2,1H3,(H2,17,18,19)/p-2 C15H29O6P -2 Marvin 26.1 7 2026-09-22 +77466 InChIKey IYNMOMWCMFNYJV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77467 SMILE CCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C17H33O6P -2 Marvin 26.1 7 2026-09-22 +77467 InChI InChI=1S/C17H35O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-15-17(18)16-23-24(19,20)21/h2-16H2,1H3,(H2,19,20,21)/p-2 C17H33O6P -2 Marvin 26.1 7 2026-09-22 +77467 InChIKey LDWCSWDPJMQCHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77468 SMILE CCCCCCCCCCCCCCCO C15H32O 0 Marvin 26.1 7 2026-09-22 +77468 InChI InChI=1S/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H3 C15H32O 0 Marvin 26.1 7 2026-09-22 +77468 InChIKey REIUXOLGHVXAEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77469 SMILE CCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C18H35O6P -2 Marvin 26.1 7 2026-09-22 +77469 InChI InChI=1S/C18H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-18(19)17-24-25(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2 C18H35O6P -2 Marvin 26.1 7 2026-09-22 +77469 InChIKey VWGZQKUCQYRXLX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +7747 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)\C(=C\C)[C@@H]1CC(=O)OCCc1ccc(O)c(O)c1 C25H32O13 0 Marvin 26.1 7 2026-09-22 +7747 InChI InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 C25H32O13 0 Marvin 26.1 7 2026-09-22 +7747 InChIKey RFWGABANNQMHMZ-ZCHJGGQASA-N Marvin 26.1 7 2026-09-22 +77470 SMILE CCCCCCCCCCCCCCCCCO C17H36O 0 Marvin 26.1 7 2026-09-22 +77470 InChI InChI=1S/C17H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3 C17H36O 0 Marvin 26.1 7 2026-09-22 +77470 InChIKey GOQYKNQRPGWPLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77471 SMILE CCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C20H39O6P -2 Marvin 26.1 7 2026-09-22 +77471 InChI InChI=1S/C20H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20(21)19-26-27(22,23)24/h2-19H2,1H3,(H2,22,23,24)/p-2 C20H39O6P -2 Marvin 26.1 7 2026-09-22 +77471 InChIKey RSIYSAVOBAUEIJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77472 SMILE CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O C21H41O6P -2 Marvin 26.1 7 2026-09-22 +77472 InChI InChI=1S/C21H43O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h2-20H2,1H3,(H2,23,24,25)/p-2 C21H41O6P -2 Marvin 26.1 7 2026-09-22 +77472 InChIKey DSLZSTBYLRGPIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77473 SMILE CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O C21H37O6P -2 Marvin 26.1 7 2026-09-22 +77473 InChI InChI=1S/C21H39O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h6-7,9-10H,2-5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b7-6-,10-9- C21H37O6P -2 Marvin 26.1 7 2026-09-22 +77473 InChIKey WIKTZNNDPBWNFJ-HZJYTTRNSA-L Marvin 26.1 7 2026-09-22 +77474 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCO C18H32O 0 Marvin 26.1 7 2026-09-22 +77474 InChI InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9- C18H32O 0 Marvin 26.1 7 2026-09-22 +77474 InChIKey IKYKEVDKGZYRMQ-PDBXOOCHSA-N Marvin 26.1 7 2026-09-22 +77475 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O C21H35O6P -2 Marvin 26.1 7 2026-09-22 +77475 InChI InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b4-3-,7-6-,10-9- C21H35O6P -2 Marvin 26.1 7 2026-09-22 +77475 InChIKey XPPNSIXWMCDITM-PDBXOOCHSA-L Marvin 26.1 7 2026-09-22 +77492 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-22 +77492 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-22 +77492 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +77493 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H35O7P -2 Marvin 26.1 7 2026-09-22 +77493 InChI InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9- C21H35O7P -2 Marvin 26.1 7 2026-09-22 +77493 InChIKey AHOBMSZBVSJMAH-HZJYTTRNSA-L Marvin 26.1 7 2026-09-22 +77494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP([O-])([O-])=O C23H35O7P -2 Marvin 26.1 7 2026-09-22 +77494 InChI InChI=1S/C23H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15- C23H35O7P -2 Marvin 26.1 7 2026-09-22 +77494 InChIKey CVBWKWVHFOVIMT-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +77537 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77537 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77537 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-22 +77545 SMILE CCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77545 InChI InChI=1S/C36H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h15-16,23-25,29-31,35,46-47H,4-14,17-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b16-15+/t25-,29-,30-,31+,35-/m1/s1 C36H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77545 InChIKey BUFWYEICGKLDLP-OUZMRWKYSA-I Marvin 26.1 7 2026-09-22 +77547 SMILE CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77547 InChI InChI=1S/C32H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h19-21,25-27,31,42-43H,4-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77547 InChIKey IZWCGXGZGYKDHR-GRBGHKMPSA-I Marvin 26.1 7 2026-09-22 +77548 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77548 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77548 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-22 +77549 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77549 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77549 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-22 +77551 SMILE CCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77551 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h17-18,25-27,31-33,37,48-49H,4-16,19-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b18-17+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77551 InChIKey YDHQUKOTPYJJSE-WSFAOELFSA-I Marvin 26.1 7 2026-09-22 +77552 SMILE CCCCCCCC\C=C\CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77552 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77552 InChIKey REOYMONHGHULEY-RTEUONABSA-I Marvin 26.1 7 2026-09-22 +77553 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77553 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77553 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-22 +77558 SMILE CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77558 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,18-19,26-28,32-34,38,49-50H,4-7,10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77558 InChIKey XNZJYLZAYIJRPB-KMRZWPGYSA-I Marvin 26.1 7 2026-09-22 +77559 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77559 InChI InChI=1S/C43H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-23,30-32,36-38,42,53-54H,4,7,10,13,16,19,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +77559 InChIKey HTSMCTDWAPSBNO-CWGSFJFBSA-I Marvin 26.1 7 2026-09-22 +77580 SMILE CCCCCCCCCCCCCCCCOC[C@@H](O)COP([O-])([O-])=O C19H39O6P -2 Marvin 26.1 7 2026-09-22 +77580 InChI InChI=1S/C19H41O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-17-19(20)18-25-26(21,22)23/h19-20H,2-18H2,1H3,(H2,21,22,23)/p-2/t19-/m1/s1 C19H39O6P -2 Marvin 26.1 7 2026-09-22 +77580 InChIKey XLVRFPVHQPHXAA-LJQANCHMSA-L Marvin 26.1 7 2026-09-22 +77587 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +77587 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +77587 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +77589 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6PR2 -2 Marvin 26.1 7 2026-09-22 +77593 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +77593 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +77593 InChIKey ZOOLJLSXNRZLDH-GDCKJWNLSA-L Marvin 26.1 7 2026-09-22 +776 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-22 +776 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +776 InChIKey WPOCIZJTELRQMF-QFXBJFAPSA-N Marvin 26.1 7 2026-09-22 +77612 SMILE [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +77612 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +77612 InChIKey KACPVQQHDVBVFC-OIFXTYEKSA-M Marvin 26.1 7 2026-09-22 +77617 SMILE C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 C18H25NO5 0 Marvin 26.1 7 2026-09-22 +77617 InChI InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 C18H25NO5 0 Marvin 26.1 7 2026-09-22 +77617 InChIKey HKODIGSRFALUTA-JTLQZVBZSA-N Marvin 26.1 7 2026-09-22 +77618 SMILE CC[C@@H]1[C@@H](O)N2C3C[C@]45[C@H](O)[C@H]3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +77618 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14?,15-,16-,17+,18+,19+/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +77618 InChIKey HIOAYNMZFIHQNS-WGSNPMNHSA-N Marvin 26.1 7 2026-09-22 +77619 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC C35H68O5 0 Marvin 26.1 7 2026-09-22 +77619 InChI InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3 C35H68O5 0 Marvin 26.1 7 2026-09-22 +77619 InChIKey GFAZGHREJPXDMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77620 SMILE Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-] C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +77620 InChI InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +77620 InChIKey LVJJEIJOKPHQOU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77621 SMILE Oc1cc(O)c(C(=O)C=Cc2ccc(O)c(O)c2)c(O)c1 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InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-/t52-/m1/s1 C55H104O6 0 Marvin 26.1 7 2026-09-22 +77623 InChIKey QXPXMOHHFYONAC-FEKLXSIDSA-N Marvin 26.1 7 2026-09-22 +77624 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC C37H72O5 0 Marvin 26.1 7 2026-09-22 +77624 InChI InChI=1S/C37H72O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-34-35(38)33-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m1/s1 C37H72O5 0 Marvin 26.1 7 2026-09-22 +77624 InChIKey BFTGWUUHOMAGPO-PGUFJCEWSA-N Marvin 26.1 7 2026-09-22 +77631 SMILE [O-]C(=O)C1=NCCCC1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +77631 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +77631 InChIKey GEJXSVNGWOSZPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77633 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +77633 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +77633 InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L Marvin 26.1 7 2026-09-22 +77634 SMILE [NH3+]\C(=C\C=C/C=O)C([O-])=O C6H7NO3 0 Marvin 26.1 7 2026-09-22 +77634 InChI InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1-,5-3+ C6H7NO3 0 Marvin 26.1 7 2026-09-22 +77634 InChIKey QCGTZPZKJPTAEP-REDYYMJGSA-N Marvin 26.1 7 2026-09-22 +77636 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +77638 SMILE OC1CC([O-])=CC(=O)C1 C6H7O3 -1 Marvin 26.1 7 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2026-09-22 +77798 SMILE [NH2+]=C1NC(=[NH2+])NC(=[NH2+])N1 C3H9N6 3 Marvin 26.1 7 2026-09-22 +77798 InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+3 C3H9N6 3 Marvin 26.1 7 2026-09-22 +77798 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +77800 SMILE Oc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +77800 InChI InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +77800 InChIKey ZCTNPCRBEWXCGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77802 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +77802 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +77802 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +77803 SMILE [NH3+]C(C([O-])=O)=C(C=CC=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +77803 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1 C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +77803 InChIKey KACPVQQHDVBVFC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77804 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C22H21O10 -1 Marvin 26.1 7 2026-09-22 +77804 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/p-1/t16-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +77804 InChIKey LFEUICHQZGNOHD-RECXWPGBSA-M Marvin 26.1 7 2026-09-22 +77805 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +77805 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +77805 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-22 +77810 SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +77811 SMILE [O-]P([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H5O8PR2 -2 Marvin 26.1 7 2026-09-22 +77812 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-22 +77812 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-22 +77812 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77824 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-22 +77824 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-22 +77824 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-22 +77825 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(O)c2)C([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C33H30O24 -4 Marvin 26.1 7 2026-09-22 +77825 InChI InChI=1S/C33H34O24/c34-9-3-7(1-2-12(9)53-31-22(43)16(37)18(39)24(54-31)28(45)46)13-6-11(36)15-10(35)4-8(5-14(15)52-13)51-33-27(21(42)20(41)26(56-33)30(49)50)57-32-23(44)17(38)19(40)25(55-32)29(47)48/h1-6,16-27,31-35,37-44H,(H,45,46)(H,47,48)(H,49,50)/p-4/t16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,31+,32-,33+/m0/s1 C33H30O24 -4 Marvin 26.1 7 2026-09-22 +77825 InChIKey AEYXZGCDWDUIKX-OFFAAIFBSA-J Marvin 26.1 7 2026-09-22 +77826 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +77826 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +77826 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-22 +77827 SMILE [NH3+]CC[*] C2H7NR 1 Marvin 26.1 7 2026-09-22 +77828 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +77828 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +77828 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-22 +77830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C26H43NO9P -1 Marvin 26.1 7 2026-09-22 +77830 InChI InChI=1S/C26H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)36-23(20-28)21-34-37(32,33)35-22-24(27)26(30)31/h6-7,9-10,12-13,15-16,23-24,28H,2-5,8,11,14,17-22,27H2,1H3,(H,30,31)(H,32,33)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-,24+/m1/s1 C26H43NO9P -1 Marvin 26.1 7 2026-09-22 +77830 InChIKey ITIDLBCKKSNAPK-RRJHOXOUSA-M Marvin 26.1 7 2026-09-22 +77831 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC C27H54NO8P 0 Marvin 26.1 7 2026-09-22 +77831 InChI InChI=1S/C27H54NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-25(36-26(29)7-2)24-35-37(31,32)34-22-21-28(3,4)5/h25H,6-24H2,1-5H3/t25-/m1/s1 C27H54NO8P 0 Marvin 26.1 7 2026-09-22 +77831 InChIKey NYXYISVRSYAJDW-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +77832 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +77832 InChI InChI=1S/C28H56NO8P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(30)34-24-26(37-28(31)20-7-2)25-36-38(32,33)35-23-22-29(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +77832 InChIKey FFLOXQLYEUNLJS-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +77833 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +77833 InChI InChI=1S/C29H58NO8P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-22-28(31)35-25-27(38-29(32)21-9-7-2)26-37-39(33,34)36-24-23-30(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1 C29H58NO8P 0 Marvin 26.1 7 2026-09-22 +77833 InChIKey GJOJUVBYCFSGJT-HHHXNRCGSA-N Marvin 26.1 7 2026-09-22 +77838 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-22 +77838 InChI InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-22 +77838 InChIKey XCTGXGVGJYACEI-LCENJUANSA-N Marvin 26.1 7 2026-09-22 +77840 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +77840 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +77840 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77842 SMILE OC1=CC(=O)C([O-])=CC(=C1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-22 +77842 InChI InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-22 +77842 InChIKey ANEBWDNUQVPSJT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77843 SMILE CC1=CN([C@H]2C[C@H](OP([O-])([O-])=O)[C@@H](CO)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +77843 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +77843 InChIKey XXYIANZGUOSQHY-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +77844 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-22 +77844 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-22 +77844 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-22 +77846 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-22 +77846 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-22 +77846 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77848 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +77848 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +77848 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +77851 SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +77851 InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +77851 InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +77857 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-22 +77857 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-22 +77857 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-22 +77858 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +77858 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +77858 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77859 SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +77859 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +77859 InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-22 +77860 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +77860 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +77860 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +77862 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +77862 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +77862 InChIKey YRRAGUMVDQQZIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77869 SMILE C\C=C\C=C\C([O-])=O C6H7O2 -1 Marvin 26.1 7 2026-09-22 +77869 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/p-1/b3-2+,5-4+ C6H7O2 -1 Marvin 26.1 7 2026-09-22 +77869 InChIKey WSWCOQWTEOXDQX-MQQKCMAXSA-M Marvin 26.1 7 2026-09-22 +77870 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +77870 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +77870 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-22 +77871 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-22 +77871 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-22 +77871 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-22 +77872 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47N4O16 -7 Marvin 26.1 7 2026-09-22 +77872 InChI InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C44H47N4O16 -7 Marvin 26.1 7 2026-09-22 +77872 InChIKey SOHWQLUTRKYCGZ-YTMGQXKNSA-G Marvin 26.1 7 2026-09-22 +77873 SMILE C\C1=C2\[NH+]=C(/C=C3\[NH+]=C(\C(\C)=C4/N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-22 +77873 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-22 +77873 InChIKey MYMATQFDUQLSCD-IPUCCYEASA-I Marvin 26.1 7 2026-09-22 +77874 SMILE C\C1=C2\N[C@@](C)([C@@H]3N=C(\C(C)=C4/[NH+]=C(\C=C5/[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +77874 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +77874 InChIKey JJMDOVLPFPOLFZ-IPUCCYEASA-I Marvin 26.1 7 2026-09-22 +77875 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +77875 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +77875 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77876 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C25H22O13 -2 Marvin 26.1 7 2026-09-22 +77876 InChI InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-22 +77876 InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-L Marvin 26.1 7 2026-09-22 +77877 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-22 +77877 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +77877 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +77885 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +77885 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +77885 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-22 +77886 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-22 +77886 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +77886 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77887 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@@H]1O C24H21O15 -1 Marvin 26.1 7 2026-09-22 +77887 InChI InChI=1S/C24H22O15/c25-9-3-11(26)10-5-15(23(37-14(10)4-9)8-1-12(27)19(32)13(28)2-8)38-24-22(35)21(34)20(33)16(39-24)7-36-18(31)6-17(29)30/h1-5,16,20-22,24,33-35H,6-7H2,(H5-,25,26,27,28,29,30,32)/p-1/t16-,20-,21+,22-,24-/m1/s1 C24H21O15 -1 Marvin 26.1 7 2026-09-22 +77887 InChIKey FNFHDAUGLIPVPU-XQKZCQIMSA-M Marvin 26.1 7 2026-09-22 +77888 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C37H67NO5R 0 Marvin 26.1 7 2026-09-22 +77889 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@@H](OO)\C=C\C=C/CCCCC C37H67NO7R 0 Marvin 26.1 7 2026-09-22 +77890 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=O C29H56NO9P 0 Marvin 26.1 7 2026-09-22 +77890 InChI InChI=1S/C29H56NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h23,27H,5-22,24-26H2,1-4H3/t27-/m1/s1 C29H56NO9P 0 Marvin 26.1 7 2026-09-22 +77890 InChIKey RKIDALSACBQVTN-HHHXNRCGSA-N Marvin 26.1 7 2026-09-22 +77891 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)[*]OC(=O)CCCCCCC[C@H]1O[C@@H]1\C=C\[C@H](O)CCCCC C37H67NO7R 0 Marvin 26.1 7 2026-09-22 +77893 SMILE [O-]C(=O)CCC1N=CNC1=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +77893 InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +77893 InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +77894 SMILE CC=[N+]([O-])[O-] C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +77894 InChI InChI=1S/C2H4NO2/c1-2-3(4)5/h2H,1H3/q-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +77894 InChIKey YERBBVNYIKLXDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +77895 SMILE CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +77895 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +77895 InChIKey NPDSHTNEKLQQIJ-WXUVIADPSA-M Marvin 26.1 7 2026-09-22 +77896 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +77896 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +77896 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +77897 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +77897 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +77897 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-22 +77899 SMILE 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InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +78226 InChIKey MLKLDGSYMHFAOC-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +78227 SMILE CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC C23H43O8P -2 Marvin 26.1 7 2026-09-22 +78227 InChI InChI=1S/C23H45O8P/c1-3-5-7-9-11-13-15-17-22(24)29-19-21(20-30-32(26,27)28)31-23(25)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H2,26,27,28)/p-2/t21-/m1/s1 C23H43O8P -2 Marvin 26.1 7 2026-09-22 +78227 InChIKey PHQFPHNJHDEXLJ-OAQYLSRUSA-L Marvin 26.1 7 2026-09-22 +78228 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC C24H48NO8P 0 Marvin 26.1 7 2026-09-22 +78228 InChI InChI=1S/C24H48NO8P/c1-6-8-10-12-14-16-23(26)30-20-22(33-24(27)17-15-13-11-9-7-2)21-32-34(28,29)31-19-18-25(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1 C24H48NO8P 0 Marvin 26.1 7 2026-09-22 +78228 InChIKey YHIXRNNWDBPKPW-JOCHJYFZSA-N Marvin 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InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16-,17-,19-,20+/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +78255 InChIKey ATQOOBSXQVRQPY-GNVJSZRZSA-N Marvin 26.1 7 2026-09-22 +78256 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12 C20H32O2 0 Marvin 26.1 7 2026-09-22 +78256 InChI InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +78256 InChIKey HRWWBCRSPUEXDM-XTMWUNHTSA-N Marvin 26.1 7 2026-09-22 +78259 SMILE CC1(C)[C@H](O)CC[C@]2(C)[C@@H]1CCC1=C[C@@](C)(CC[C@@]21O)C=C C20H32O2 0 Marvin 26.1 7 2026-09-22 +78259 InChI InChI=1S/C20H32O2/c1-6-18(4)11-12-20(22)14(13-18)7-8-15-17(2,3)16(21)9-10-19(15,20)5/h6,13,15-16,21-22H,1,7-12H2,2-5H3/t15-,16-,18-,19-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +78259 InChIKey RGLTYROISYBKIW-BDUQCRIQSA-N Marvin 26.1 7 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InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1 C43H74NO8P 0 Marvin 26.1 7 2026-09-22 +78261 InChIKey MPWUZHVZZKSTPV-MADBQMNMSA-N Marvin 26.1 7 2026-09-22 +78262 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-22 +78262 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-22 +78262 InChIKey PWBBJQOVCTWPIM-FAYDGCQZSA-M Marvin 26.1 7 2026-09-22 +78263 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO7P 0 Marvin 26.1 7 2026-09-22 +78263 InChI InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1 C45H78NO7P 0 Marvin 26.1 7 2026-09-22 +78263 InChIKey FIJFPUAJUDAZEY-MNDXXDKYSA-N Marvin 26.1 7 2026-09-22 +78264 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO9P -1 Marvin 26.1 7 2026-09-22 +78264 InChI InChI=1S/C46H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(48)56-43(41-54-57(51,52)55-42-44(47)46(49)50)40-53-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,39,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38,40-42,47H2,1-2H3,(H,49,50)(H,51,52)/p-1/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,39-37-/t43-,44+/m1/s1 C46H77NO9P -1 Marvin 26.1 7 2026-09-22 +78264 InChIKey PVBBVCZTXMHVIW-IJFXEMRPSA-M Marvin 26.1 7 2026-09-22 +78265 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C46H77NO10P -1 Marvin 26.1 7 2026-09-22 +78265 InChI InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t42-,43+/m1/s1 C46H77NO10P -1 Marvin 26.1 7 2026-09-22 +78265 InChIKey LYYHRRPTEXPVOR-SYEOQEKUSA-M Marvin 26.1 7 2026-09-22 +78266 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C45H78NO8P 0 Marvin 26.1 7 2026-09-22 +78266 InChI InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t43-/m1/s1 C45H78NO8P 0 Marvin 26.1 7 2026-09-22 +78266 InChIKey XYYHNDVKALDFHQ-OXHZBIAZSA-N Marvin 26.1 7 2026-09-22 +78267 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +78267 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +78267 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-22 +78268 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +78268 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +78268 InChIKey ANRKEHNWXKCXDB-BHFWLYLHSA-N Marvin 26.1 7 2026-09-22 +78269 SMILE 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C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +78273 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-22 +78273 InChIKey NCYCYZXNIZJOKI-MKOSUFFBSA-N Marvin 26.1 7 2026-09-22 +78274 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C)c2cc1O C20H30O 0 Marvin 26.1 7 2026-09-22 +78274 InChI InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-18-19(3,4)9-6-10-20(18,5)16(14)12-17(15)21/h11-13,18,21H,6-10H2,1-5H3/t18-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +78274 InChIKey QXNWVJOHUAQHLM-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +78275 SMILE [NH3+][C@@H](CCCNO)C([O-])=O C5H12N2O3 0 Marvin 26.1 7 2026-09-22 +78275 InChI InChI=1S/C5H12N2O3/c6-4(5(8)9)2-1-3-7-10/h4,7,10H,1-3,6H2,(H,8,9)/t4-/m0/s1 C5H12N2O3 0 Marvin 26.1 7 2026-09-22 +78275 InChIKey OZMJDTPATROLQC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +78276 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-22 +78276 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+/t22-,23+,25?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-22 +78276 InChIKey RYJLHGDNDDQPAO-BHQHQDIUSA-N Marvin 26.1 7 2026-09-22 +78277 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-22 +78277 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-22 +78277 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-22 +78278 SMILE C\C(CO)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O3 0 Marvin 26.1 7 2026-09-22 +78278 InChI InChI=1S/C31H40O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,32H,8-11,14-15,20-21H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H40O3 0 Marvin 26.1 7 2026-09-22 +78278 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-22 +78281 SMILE Cc1cc(O)cc2c(C([O-])=O)c(O)ccc12 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +78281 InChI InChI=1S/C12H10O4/c1-6-4-7(13)5-9-8(6)2-3-10(14)11(9)12(15)16/h2-5,13-14H,1H3,(H,15,16)/p-1 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +78281 InChIKey BLBGRTHACSTGEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78282 SMILE COc1cc(C)c2ccc(O)c(C([O-])=O)c2c1 C13H11O4 -1 Marvin 26.1 7 2026-09-22 +78282 InChI InChI=1S/C13H12O4/c1-7-5-8(17-2)6-10-9(7)3-4-11(14)12(10)13(15)16/h3-6,14H,1-2H3,(H,15,16)/p-1 C13H11O4 -1 Marvin 26.1 7 2026-09-22 +78282 InChIKey LYGUXQMPYLCEGL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78283 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-22 +78283 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-22 +78283 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-22 +78285 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-22 +78285 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-22 +78285 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-22 +78286 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC C30H32O15 0 Marvin 26.1 7 2026-09-22 +78286 InChI InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1 C30H32O15 0 Marvin 26.1 7 2026-09-22 +78286 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-22 +78287 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C31H34O15 0 Marvin 26.1 7 2026-09-22 +78287 InChI InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1 C31H34O15 0 Marvin 26.1 7 2026-09-22 +78287 InChIKey GDMKCWSZMAFALT-WNSZSYCKSA-N Marvin 26.1 7 2026-09-22 +78290 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +78290 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +78290 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +78293 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CC[C@@]3(C)O)\C(C)=C/C[C@@H]12 C25H42O 0 Marvin 26.1 7 2026-09-22 +78293 InChI InChI=1S/C25H42O/c1-17(2)8-7-9-18(3)20-12-14-24(5)16-23-21(13-15-25(23,6)26)19(4)10-11-22(20)24/h8,10,18,20-23,26H,7,9,11-16H2,1-6H3/b19-10-/t18-,20+,21+,22-,23-,24+,25+/m0/s1 C25H42O 0 Marvin 26.1 7 2026-09-22 +78293 InChIKey JNYWQVTXIGGOTC-AIKDQUDGSA-N Marvin 26.1 7 2026-09-22 +78294 SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2R2 2 Marvin 26.1 7 2026-09-22 +78296 SMILE [NH3+][C@@H](CC([*])=O)c1cc(O)c(O)c(Cl)c1 C9H10ClNO3R 1 Marvin 26.1 7 2026-09-22 +78297 SMILE [NH3+][C@@H](CC([*])=O)c1ccc(O)c(Cl)c1 C9H10ClNO2R 1 Marvin 26.1 7 2026-09-22 +78301 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +78301 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +78301 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-22 +78302 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +78302 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +78302 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-22 +78303 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-22 +78303 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-22 +78303 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-22 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InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,38,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,30-28-,38-35-/t42-/m1/s1 C43H78NO7P 0 Marvin 26.1 7 2026-09-22 +78342 InChIKey URPXXNCTXCOATD-FXMFQVEGSA-N Marvin 26.1 7 2026-09-22 +78343 SMILE CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C44H77NO9P -1 Marvin 26.1 7 2026-09-22 +78343 InChI InChI=1S/C44H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,35,37,41-42H,3-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-40,45H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,24-22-,30-28-,37-35-/t41-,42+/m1/s1 C44H77NO9P -1 Marvin 26.1 7 2026-09-22 +78343 InChIKey SLORVBLJZVLUCO-IRWABPSZSA-M Marvin 26.1 7 2026-09-22 +78345 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +78345 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(7)4(3)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5?/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +78345 InChIKey IPSYCGBKVMUNSL-SOOFDHNKSA-J Marvin 26.1 7 2026-09-22 +78346 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +78346 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +78346 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-22 +78347 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-22 +78347 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 2026-09-22 +78347 InChIKey YLXGIQYXMIHMOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78349 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCS([O-])=O C24H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-22 +78349 InChI InChI=1S/C24H40N7O19P3S2/c1-24(2,19(35)22(36)27-5-3-14(32)26-6-7-54-15(33)4-8-55(44)45)10-47-53(42,43)50-52(40,41)46-9-13-18(49-51(37,38)39)17(34)23(48-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,3-10H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H,44,45)(H2,25,28,29)(H2,37,38,39)/p-6/t13-,17-,18-,19+,23-/m1/s1 C24H34N7O19P3S2 -6 Marvin 26.1 7 2026-09-22 +78349 InChIKey NQBUSKKVOLGOGY-IEXPHMLFSA-H Marvin 26.1 7 2026-09-22 +78352 SMILE CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@](C)(O)C\C=C1/2 C20H34O 0 Marvin 26.1 7 2026-09-22 +78352 InChI InChI=1S/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +78352 InChIKey JEGYHIKVYHOKQY-PNDCXJIESA-N Marvin 26.1 7 2026-09-22 +78355 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO\C=C/[*])OC([*])=O)C([O-])=O C9H13NO9PR2 -1 Marvin 26.1 7 2026-09-22 +78357 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-22 +78357 InChI InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1 C34H47N7O19P3S -5 Marvin 26.1 7 2026-09-22 +78357 InChIKey IWNWMTZIJPUDPV-MDQHZGBLSA-I Marvin 26.1 7 2026-09-22 +78367 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC C27H56NO7P 0 Marvin 26.1 7 2026-09-22 +78367 InChI InChI=1S/C27H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1 C27H56NO7P 0 Marvin 26.1 7 2026-09-22 +78367 InChIKey IMFQQPWSHMFNRT-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +78368 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC C28H58NO7P 0 Marvin 26.1 7 2026-09-22 +78368 InChI InChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/t27-/m1/s1 C28H58NO7P 0 Marvin 26.1 7 2026-09-22 +78368 InChIKey UVHUBDICYDPLIO-HHHXNRCGSA-N Marvin 26.1 7 2026-09-22 +78369 SMILE CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC([O-])=O C28H55NO9P -1 Marvin 26.1 7 2026-09-22 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SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78468 SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78469 SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78470 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78472 SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78473 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78474 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78475 SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78477 SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78478 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78480 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78481 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78482 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O)NC([*])=O C36H62N2O16R -1 Marvin 26.1 7 2026-09-22 +78483 SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78484 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C62H112N2O23 -2 Marvin 26.1 7 2026-09-22 +78484 InChI InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)51(75)57(44(36-67)83-60)86-62-55(79)52(76)56(45(37-68)84-62)85-59-47(63-39(3)69)58(49(73)43(35-66)81-59)87-61-53(77)50(74)48(72)42(34-65)82-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/p-2/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58+,59-,60+,61-,62-/m0/s1 C62H112N2O23 -2 Marvin 26.1 7 2026-09-22 +78484 InChIKey VELGMVLNORPMAO-HMWOVMCASA-L Marvin 26.1 7 2026-09-22 +78485 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C67H117N3O26 -4 Marvin 26.1 7 2026-09-22 +78485 InChI InChI=1S/C67H121N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-50(80)70-43(44(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-89-64-57(85)56(84)59(48(38-73)91-64)93-65-58(86)62(60(49(39-74)92-65)94-63-52(69-42(4)76)55(83)54(82)47(37-72)90-63)96-67(66(87)88)35-45(78)51(68-41(3)75)61(95-67)53(81)46(79)36-71/h31,33,43-49,51-65,71-74,77-79,81-86H,5-30,32,34-40H2,1-4H3,(H,68,75)(H,69,76)(H,70,80)(H,87,88)/p-4/b33-31+/t43-,44+,45-,46+,47+,48+,49+,51+,52+,53+,54-,55+,56+,57+,58+,59+,60-,61+,62+,63-,64+,65-,67-/m0/s1 C67H117N3O26 -4 Marvin 26.1 7 2026-09-22 +78485 InChIKey GIVLTTJNORAZON-HDBOBKCLSA-J Marvin 26.1 7 2026-09-22 +78486 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C56H102N2O18 -2 Marvin 26.1 7 2026-09-22 +78486 InChI InChI=1S/C56H104N2O18/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(64)58-39(40(63)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-71-55-50(69)48(67)53(42(35-60)73-55)76-56-51(70)49(68)52(43(36-61)74-56)75-54-45(57-38(3)62)47(66)46(65)41(34-59)72-54/h30,32,39-43,45-56,59-61,63,65-70H,4-29,31,33-37H2,1-3H3,(H,57,62)(H,58,64)/p-2/b32-30+/t39-,40+,41+,42+,43+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55+,56-/m0/s1 C56H102N2O18 -2 Marvin 26.1 7 2026-09-22 +78486 InChIKey FOCMISOLVPZNSV-CYSIEEFGSA-L Marvin 26.1 7 2026-09-22 +78487 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78488 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78489 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78494 SMILE CC(C)C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C16H24N6O7PR 0 Marvin 26.1 7 2026-09-22 +78495 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78497 SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C13H18N6O7PR 0 Marvin 26.1 7 2026-09-22 +78499 SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10PR -3 Marvin 26.1 7 2026-09-22 +78501 SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6R -1 Marvin 26.1 7 2026-09-22 +78503 SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7R -2 Marvin 26.1 7 2026-09-22 +78513 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)n1cnc2c(N)ncnc12 C16H26N9O7PR 1 Marvin 26.1 7 2026-09-22 +78515 SMILE N[C@@H](CC(N)=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H19N7O8PR 0 Marvin 26.1 7 2026-09-22 +78516 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@H]1O C14H17N6O9PR -1 Marvin 26.1 7 2026-09-22 +78517 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])C[S-])[C@H]1O C13H19N6O7PRS 1 Marvin 26.1 7 2026-09-22 +78520 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@H]1O C15H19N6O9PR -1 Marvin 26.1 7 2026-09-22 +78521 SMILE NC(=O)CC[C@H]([NH3+])C(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)n1cnc2c(N)ncnc12 C15H21N7O8PR 0 Marvin 26.1 7 2026-09-22 +78522 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)C[NH3+])[C@H]1O C12H16N6O7PR 0 Marvin 26.1 7 2026-09-22 +78525 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +78526 SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5R 0 Marvin 26.1 7 2026-09-22 +78527 SMILE N[C@@H](Cc1c[nH]cn1)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H20N8O7PR 0 Marvin 26.1 7 2026-09-22 +78528 SMILE CC[C@H](C)[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C16H24N6O7PR 0 Marvin 26.1 7 2026-09-22 +78529 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@H]1O C16H26N7O7PR 1 Marvin 26.1 7 2026-09-22 +78530 SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C15H22N6O7PRS 0 Marvin 26.1 7 2026-09-22 +78531 SMILE N[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C19H22N6O7PR 0 Marvin 26.1 7 2026-09-22 +78532 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]2CCC[NH2+]2)[C@H]1O C15H20N6O7PR 0 Marvin 26.1 7 2026-09-22 +78533 SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H18N6O8PR 0 Marvin 26.1 7 2026-09-22 +78534 SMILE C[C@@H](O)[C@H](N)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H20N6O8PR 0 Marvin 26.1 7 2026-09-22 +78535 SMILE N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O7PR 0 Marvin 26.1 7 2026-09-22 +78536 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H22N6O8PR 0 Marvin 26.1 7 2026-09-22 +78537 SMILE CC(C)[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C15H22N6O7PR 0 Marvin 26.1 7 2026-09-22 +78542 SMILE 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InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-22 +78625 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-22 +78628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +78628 InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13?,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +78628 InChIKey ITRSBJZNLOYNNR-RMNRSTNRSA-H Marvin 26.1 7 2026-09-22 +78630 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +78630 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-22 +78630 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-22 +78636 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-22 +78636 InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-22 +78636 InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-22 +78640 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +78640 InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +78640 InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-22 +78646 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C39H78N2O6P -1 Marvin 26.1 7 2026-09-22 +78646 InChI InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/p-1/b32-30+/t37-,38+/m0/s1 C39H78N2O6P -1 Marvin 26.1 7 2026-09-22 +78646 InChIKey RWKUXQNLWDTSLO-GWQJGLRPSA-M Marvin 26.1 7 2026-09-22 +78647 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)N=C([O-])CCCCCCCCCCCCCCC C39H80N2O6P -1 Marvin 26.1 7 2026-09-22 +78647 InChI InChI=1S/C39H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h37-38,42H,6-36H2,1-5H3,(H-,40,43,44,45)/p-1/t37-,38+/m0/s1 C39H80N2O6P -1 Marvin 26.1 7 2026-09-22 +78647 InChIKey QHZIGNLCLJPLCU-QPPIDDCLSA-M Marvin 26.1 7 2026-09-22 +78650 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C39H80N2O7P -1 Marvin 26.1 7 2026-09-22 +78650 InChI InChI=1S/C39H81N2O7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(43)40-36(35-48-49(45,46)47-34-33-41(3,4)5)39(44)37(42)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h36-37,39,42,44H,6-35H2,1-5H3,(H-,40,43,45,46)/p-1/t36-,37+,39-/m0/s1 C39H80N2O7P -1 Marvin 26.1 7 2026-09-22 +78650 InChIKey AEPRVLRKSXEZQJ-UIJXAYEMSA-M Marvin 26.1 7 2026-09-22 +78651 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H50N2O7PR 0 Marvin 26.1 7 2026-09-22 +78654 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])N=C([O-])CCCCCCCCCCCCCCC C36H74N2O6P -1 Marvin 26.1 7 2026-09-22 +78654 InChI InChI=1S/C36H75N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-37)38-36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33,37H2,1-2H3,(H,38,40)(H,41,42)/p-1/t34-,35+/m0/s1 C36H74N2O6P -1 Marvin 26.1 7 2026-09-22 +78654 InChIKey BXUACRNRHHRDQP-OIDHKYIRSA-M Marvin 26.1 7 2026-09-22 +78655 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O6PR 0 Marvin 26.1 7 2026-09-22 +78656 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[NH3+])[C@H](O)[C@H](O)CCCCCCCCCCCCCC C36H74N2O7P -1 Marvin 26.1 7 2026-09-22 +78656 InChI InChI=1S/C36H75N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)38-33(32-45-46(42,43)44-31-30-37)36(41)34(39)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,36,39,41H,3-32,37H2,1-2H3,(H,38,40)(H,42,43)/p-1/t33-,34+,36-/m0/s1 C36H74N2O7P -1 Marvin 26.1 7 2026-09-22 +78656 InChIKey JDUVQRDXHABMAD-LFBNJJMOSA-M Marvin 26.1 7 2026-09-22 +78657 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H44N2O7PR 0 Marvin 26.1 7 2026-09-22 +78663 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78663 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78663 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-22 +78664 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78664 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78664 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-22 +78666 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +78666 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +78666 InChIKey DYVGYXXLXQESJE-WTVMURBBSA-N Marvin 26.1 7 2026-09-22 +78670 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78670 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,14-15,28-30,34-36,40,51-52H,4-10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78670 InChIKey IDZIQDSITPCMGI-YJDSXOKISA-I Marvin 26.1 7 2026-09-22 +78673 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-22 +78673 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-22 +78673 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +78680 SMILE C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78680 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-5,7-8,22-24,28-30,34,45-46H,6,9-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b5-4-,8-7-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78680 InChIKey UIYRZFVFYYEGIW-OHYBMVPISA-I Marvin 26.1 7 2026-09-22 +78684 SMILE CC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78684 InChI InChI=1S/C36H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h5-6,8-9,23-25,29-31,35,46-47H,4,7,10-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b6-5-,9-8-/t25-,29-,30-,31+,35-/m1/s1 C36H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78684 InChIKey VMSIJBGASRPFNJ-RIVUYYTISA-I Marvin 26.1 7 2026-09-22 +78690 SMILE CCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78690 InChI InChI=1S/C38H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h7-8,10-11,25-27,31-33,37,48-49H,4-6,9,12-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b8-7-,11-10-/t27-,31-,32-,33+,37-/m1/s1 C38H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78690 InChIKey ZCWCVEASRCTNOG-USRQLYQFSA-I Marvin 26.1 7 2026-09-22 +78717 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +78717 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +78717 InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-22 +78718 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +78718 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +78718 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-22 +78723 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](OC(=O)[C@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H22N6O8PR 0 Marvin 26.1 7 2026-09-22 +78762 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H50O12P -1 Marvin 26.1 7 2026-09-22 +78762 InChI InChI=1S/C27H51O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h9-10,20,22-28,30-34H,2-8,11-19H2,1H3,(H,35,36)/p-1/b10-9-/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H50O12P -1 Marvin 26.1 7 2026-09-22 +78762 InChIKey UGDOFRYHDCDVHD-FRWBGTIISA-M Marvin 26.1 7 2026-09-22 +78765 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O13P -1 Marvin 26.1 7 2026-09-22 +78765 InChI InChI=1S/C47H81O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-22,24,28,30,39,42-47,50-54H,3-10,12,14-16,20,23,25-27,29,31-38H2,1-2H3,(H,55,56)/p-1/b13-11-,19-17-,21-18-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1 C47H80O13P -1 Marvin 26.1 7 2026-09-22 +78765 InChIKey SHIZRFSRTKXRQL-PJBFRWFCSA-M Marvin 26.1 7 2026-09-22 +78768 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C40H69O8P -2 Marvin 26.1 7 2026-09-22 +78768 InChI InChI=1S/C40H71O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,38H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,23-21-,29-27-/t38-/m1/s1 C40H69O8P -2 Marvin 26.1 7 2026-09-22 +78768 InChIKey SPYZTQDHIWEAMO-HGDFTCGVSA-L Marvin 26.1 7 2026-09-22 +78776 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +78778 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78779 SMILE CCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78783 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78784 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +78785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +78795 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-22 +78795 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-22 +78795 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78796 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +78796 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +78796 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78798 SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +78809 SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2 1 Marvin 26.1 7 2026-09-22 +78810 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +78810 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +78810 InChIKey UIELPOKGTOHFNL-AVWHJSSGSA-N Marvin 26.1 7 2026-09-22 +78811 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78811 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +78811 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +78813 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C39H76NO8P 0 Marvin 26.1 7 2026-09-22 +78813 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-22 +78813 InChIKey DVXMEPWDARXHCX-OTMQOFQLSA-N Marvin 26.1 7 2026-09-22 +78814 SMILE CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +78814 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +78814 InChIKey MFWTZMQSTYTELL-XHYHITGYSA-N Marvin 26.1 7 2026-09-22 +78818 SMILE CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78820 SMILE CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78822 SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78823 SMILE CCC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78824 SMILE CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78826 SMILE CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78827 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +78832 SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78832 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78832 InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-22 +78836 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78836 InChI InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78836 InChIKey GCZRCCHPLVMMJE-WXMXURGXSA-M Marvin 26.1 7 2026-09-22 +78837 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78837 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +78837 InChIKey JSFATNQSLKRBCI-UDQWCNDOSA-M Marvin 26.1 7 2026-09-22 +78844 SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@@H](COP([O-])([*])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H22N6O8PRS 0 Marvin 26.1 7 2026-09-22 +78845 SMILE COC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +78846 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +78847 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-22 +78847 InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-22 +78847 InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-22 +78884 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-22 +78884 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +78884 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +78902 SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +78902 InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +78902 InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +78904 SMILE CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +78904 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +78904 InChIKey OGQJUYXFIOFTMA-PBJLWWPKSA-N Marvin 26.1 7 2026-09-22 +78907 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H77O13P2 -3 Marvin 26.1 7 2026-09-22 +78907 InChI InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,43H,3-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/b19-17-,20-18-/t39-,40+/m0/s1 C42H77O13P2 -3 Marvin 26.1 7 2026-09-22 +78907 InChIKey FRKGQUQUVYQCIV-SQYFZQSCSA-K Marvin 26.1 7 2026-09-22 +78911 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +78911 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +78911 InChIKey LKXJHTKDXMQMDM-DICZBTHZSA-K Marvin 26.1 7 2026-09-22 +78930 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O C16H26O16P2R -3 Marvin 26.1 7 2026-09-22 +78931 SMILE CCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C16H27O13PR -1 Marvin 26.1 7 2026-09-22 +78934 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +78934 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)21(29)24(23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20+,21+,22-,23-,24-,25+/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +78934 InChIKey LKXJHTKDXMQMDM-UCGOVMIJSA-K Marvin 26.1 7 2026-09-22 +78948 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +78948 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-22 +78948 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +7896 SMILE CCCCCCCCCCCCCCCC([O-])=O C16H31O2 -1 Marvin 26.1 7 2026-09-22 +7896 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 C16H31O2 -1 Marvin 26.1 7 2026-09-22 +7896 InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +78981 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)C1=O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-22 +78981 InChI InChI=1S/C17H25N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-12,14-16,21,24-25,27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,14-,15-,16-/m1/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-22 +78981 InChIKey OYJZKJWFDYJVEF-OOOKLUETSA-J Marvin 26.1 7 2026-09-22 +78983 SMILE CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78984 SMILE CC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78985 SMILE CCC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78986 SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78987 SMILE CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78988 SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78994 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +78994 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +78994 InChIKey UZMPYXSDDZXMAI-LNNNXZRXSA-I Marvin 26.1 7 2026-09-22 +78995 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +78995 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36+,37+,38-,39-,40-,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +78995 InChIKey SZPQTEWIRPXBTC-KFOWTEFUSA-K Marvin 26.1 7 2026-09-22 +79005 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3R2 3 Marvin 26.1 7 2026-09-22 +79007 SMILE CCCCCCCCCCCCCCCCCCCCCCC([O-])=O C23H45O2 -1 Marvin 26.1 7 2026-09-22 +79007 InChI InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)/p-1 C23H45O2 -1 Marvin 26.1 7 2026-09-22 +79007 InChIKey XEZVDURJDFGERA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +79008 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +79008 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +79008 InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-22 +79010 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +79010 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +79010 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-22 +79021 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +79021 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +79021 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-22 +79027 SMILE [O-]C1=CC(=O)C(C[C@H]([NH2+][*])C([*])=O)=CC1=O C9H7NO4R2 0 Marvin 26.1 7 2026-09-22 +79031 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-22 +79031 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-22 +79031 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-22 +79032 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C=C[C@H]2C1 C33H56N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +79034 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O4 0 Marvin 26.1 7 2026-09-22 +79034 InChI InChI=1S/C19H28O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-17,19-21H,5-6,8-10H2,1-2H3/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H28O4 0 Marvin 26.1 7 2026-09-22 +79034 InChIKey ZDFOBOYQVYMVCW-IRUSZSJRSA-N Marvin 26.1 7 2026-09-22 +79035 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-22 +79035 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-22 +79035 InChIKey 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Marvin 26.1 7 2026-09-22 +81666 InChI InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-22 +81666 InChIKey WLLRAKCRHPMKNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +81810 SMILE OC(=N)Cc1cccc2ccccc12 C12H11NO 0 Marvin 26.1 7 2026-09-22 +81810 InChI InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) C12H11NO 0 Marvin 26.1 7 2026-09-22 +81810 InChIKey XFNJVKMNNVCYEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +8191 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-22 +8191 InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-22 +8191 InChIKey YVLPJIGOMTXXLP-KEKOKYSKSA-N Marvin 26.1 7 2026-09-22 +81981 SMILE CN(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C10H13ClN2O 0 Marvin 26.1 7 2026-09-22 +81981 InChI InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C10H13ClN2O 0 Marvin 26.1 7 2026-09-22 +81981 InChIKey JXCGFZXSOMJFOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +82012 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +82012 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +82012 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +8210 SMILE CC1(C)CCC[C@]2(C)[C@H]3CC[C@@](C)(C=C)C=C3CC[C@@H]12 C20H32 0 Marvin 26.1 7 2026-09-22 +8210 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +8210 InChIKey XDSYKASBVOZOAG-RAUXBKROSA-N Marvin 26.1 7 2026-09-22 +82334 SMILE C\C=C\C=C\C=O C6H8O 0 Marvin 26.1 7 2026-09-22 +82334 InChI InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+ C6H8O 0 Marvin 26.1 7 2026-09-22 +82334 InChIKey BATOPAZDIZEVQF-MQQKCMAXSA-N Marvin 26.1 7 2026-09-22 +8240 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-22 +8240 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-22 +8240 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +82420 SMILE [O-][N+](=O)c1cccc(Cl)c1 C6H4ClNO2 0 Marvin 26.1 7 2026-09-22 +82420 InChI InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H C6H4ClNO2 0 Marvin 26.1 7 2026-09-22 +82420 InChIKey KMAQZIILEGKYQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +82605 SMILE CCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC C17H29O16P2 -3 Marvin 26.1 7 2026-09-22 +82605 InChI InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/p-3/t9-,12-,13-,14-,15-,16+,17-/m1/s1 C17H29O16P2 -3 Marvin 26.1 7 2026-09-22 +82605 InChIKey NKJZZWLREOAJGO-FBVWBLDGSA-K Marvin 26.1 7 2026-09-22 +82606 SMILE CCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC C17H30O13P -1 Marvin 26.1 7 2026-09-22 +82606 InChI InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/p-1/t9-,12-,13-,14+,15-,16-,17-/m1/s1 C17H30O13P -1 Marvin 26.1 7 2026-09-22 +82606 InChIKey SFURGELIJOUFHC-XXEWDYRMSA-M Marvin 26.1 7 2026-09-22 +82612 SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOR2S 1 Marvin 26.1 7 2026-09-22 +82620 SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5PR2 -1 Marvin 26.1 7 2026-09-22 +82626 SMILE CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +82626 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +82626 InChIKey BFWYTORDSFIVKP-UDQWCNDOSA-M Marvin 26.1 7 2026-09-22 +82628 SMILE CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +82628 InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +82628 InChIKey PCGWZQXAGFGRTQ-WXMXURGXSA-M Marvin 26.1 7 2026-09-22 +82629 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +82629 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +82629 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +82637 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](CO)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]5CO)[C@H](O)[C@H]4O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C52H82N4O39R2 -2 Marvin 26.1 7 2026-09-22 +82639 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C41H66N3O31R2 -1 Marvin 26.1 7 2026-09-22 +82643 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C21H33N2O16R2 -1 Marvin 26.1 7 2026-09-22 +82657 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3OR2 3 Marvin 26.1 7 2026-09-22 +82683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3R2S -1 Marvin 26.1 7 2026-09-22 +82685 SMILE O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16MoN5O7PS3 0 Marvin 26.1 7 2026-09-22 +82685 InChI InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H16MoN5O7PS3 0 Marvin 26.1 7 2026-09-22 +82685 InChIKey DGWROKACVVSIEY-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 +82693 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3R2 2 Marvin 26.1 7 2026-09-22 +82695 SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3R2 1 Marvin 26.1 7 2026-09-22 +82696 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3R2 2 Marvin 26.1 7 2026-09-22 +82697 SMILE C[N+](C)(C)[C@@H](CCc1[nH+]c(C[C@H]([NH2+][*])C([*])=O)cn1[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2R2 1 Marvin 26.1 7 2026-09-22 +82703 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-22 +82703 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-22 +82703 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-22 +82705 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-22 +82705 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-22 +82705 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +82706 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-22 +82706 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-22 +82706 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-22 +82710 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +82728 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-22 +82728 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-22 +82728 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-22 +82735 SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +82743 SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O7PR2Se 0 Marvin 26.1 7 2026-09-22 +82744 SMILE O[NH+]=C[*] CH3NOR 1 Marvin 26.1 7 2026-09-22 +82748 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C9H11N3O7PR2 -1 Marvin 26.1 7 2026-09-22 +82750 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-22 +82750 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-22 +82750 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-22 +82751 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-22 +82751 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-22 +82751 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-22 +82757 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +82757 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +82757 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +82759 SMILE CCCCC[C@@H](CC=O)C(C)=O C10H18O2 0 Marvin 26.1 7 2026-09-22 +82759 InChI InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +82759 InChIKey BMGJNRYEOPZWHH-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +82764 SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +82765 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])([O-])=O)OC(=O)CCCCCCC C19H35O11P2 -3 Marvin 26.1 7 2026-09-22 +82765 InChI InChI=1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/p-3/t17-/m1/s1 C19H35O11P2 -3 Marvin 26.1 7 2026-09-22 +82765 InChIKey MBDSUZSCJLRKPC-QGZVFWFLSA-K Marvin 26.1 7 2026-09-22 +82766 SMILE OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-22 +82766 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9+/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-22 +82766 InChIKey AQTKXCPRNZDOJU-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-22 +82767 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +82767 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +82767 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +82769 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-22 +82769 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-22 +82769 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +82770 SMILE [NH3+]CCCCN(CCC[NH3+])CCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-22 +82770 InChI InChI=1S/C10H26N4/c11-5-1-2-8-14(9-3-6-12)10-4-7-13/h1-13H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-22 +82770 InChIKey CAARYRKDWMNHCB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +82771 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-22 +82771 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-22 +82771 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +82772 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-22 +82772 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-22 +82772 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +82773 SMILE CC(CCO)(CC([O-])=O)OP([O-])([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-22 +82773 InChI InChI=1S/C6H13O7P/c1-6(2-3-7,4-5(8)9)13-14(10,11)12/h7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-22 +82773 InChIKey VWCNCYQNEAUWMQ-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-22 +82774 SMILE CC(CCOP(O)([O-])=O)(CC([O-])=O)OP([O-])([O-])=O C6H10O10P2 -4 Marvin 26.1 7 2026-09-22 +82774 InChI InChI=1S/C6H14O10P2/c1-6(4-5(7)8,16-18(12,13)14)2-3-15-17(9,10)11/h2-4H2,1H3,(H,7,8)(H2,9,10,11)(H2,12,13,14)/p-4/t6-/m1/s1 C6H10O10P2 -4 Marvin 26.1 7 2026-09-22 +82774 InChIKey DKXZSGIZFNWMLJ-ZCFIWIBFSA-J Marvin 26.1 7 2026-09-22 +82775 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +82775 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +82775 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +82795 SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3R2 1 Marvin 26.1 7 2026-09-22 +82798 SMILE CC(C)=C1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-22 +82798 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12H,6-7,9-10,13-15H2,1-5H3/b17-8+,18-12+,19-11+ C20H32 0 Marvin 26.1 7 2026-09-22 +82798 InChIKey SHVZFTWRFOQOFU-GDVLXBNMSA-N Marvin 26.1 7 2026-09-22 +82799 SMILE C\C1=C/CC\C(C)=C\C[C@@H](CC\C(C)=C\CC1)C(C)(C)O C20H34O 0 Marvin 26.1 7 2026-09-22 +82799 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-14-19(20(4,5)21)15-13-18(3)11-7-9-16/h8,11-12,19,21H,6-7,9-10,13-15H2,1-5H3/b16-8+,17-12+,18-11+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +82799 InChIKey ZJWQYSDAWSDJRA-QPHFJTKNSA-N Marvin 26.1 7 2026-09-22 +82800 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C1 C20H32 0 Marvin 26.1 7 2026-09-22 +82800 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,20H,1,6-7,9-10,13-15H2,2-5H3/b17-8+,18-12+,19-11+/t20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +82800 InChIKey VWSPQDDPRITBAM-KPGNMOGWSA-N Marvin 26.1 7 2026-09-22 +82801 SMILE C\C1=C/CC\C(C)=C\CC(C)(C)[C@@H](O)CC\C(C)=C\CC1 C20H34O 0 Marvin 26.1 7 2026-09-22 +82801 InChI InChI=1S/C20H34O/c1-16-8-6-10-17(2)12-13-19(21)20(4,5)15-14-18(3)11-7-9-16/h9-10,14,19,21H,6-8,11-13,15H2,1-5H3/b16-9+,17-10+,18-14+/t19-/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +82801 InChIKey BAHYVRQOLFYWAA-CRVSJLGISA-N Marvin 26.1 7 2026-09-22 +82810 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-22 +82810 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-32(36)33-30(29-34)31(35)27-25-23-21-19-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-22 +82810 InChIKey GFUGOEQVSHGJMI-IOWSJCHKSA-N Marvin 26.1 7 2026-09-22 +82811 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC C34H69NO3 0 Marvin 26.1 7 2026-09-22 +82811 InChI InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-19-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 C34H69NO3 0 Marvin 26.1 7 2026-09-22 +82811 InChIKey LNDIPJDWEYOMHO-JHOUSYSJSA-N Marvin 26.1 7 2026-09-22 +82815 SMILE CSCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +82815 InChI InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +82815 InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +82827 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H48O2 0 Marvin 26.1 7 2026-09-22 +82827 InChI InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 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InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16+,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +83025 InChIKey ZOIPFFUVGMVQGE-DTQPDNRZSA-N Marvin 26.1 7 2026-09-22 +83027 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@H](O)[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +83027 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +83027 InChIKey YMCWOAZGWMZGQT-KYQPOWKGSA-N Marvin 26.1 7 2026-09-22 +83062 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1OP([O-])([O-])=O C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +83064 SMILE [O-]P([*])(=O)OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O8P2R2 -2 Marvin 26.1 7 2026-09-22 +83069 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([*])=O)N2C=CC(N)=NC2=O)[C@@H](O)[C@H]1O C23H30N6O20P3R2 -3 Marvin 26.1 7 2026-09-22 +83071 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])([*])=O)O[C@@H]([*])[C@@H]3O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C33H42N11O26P4R2 -3 Marvin 26.1 7 2026-09-22 +83088 SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +83088 InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +83088 InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +83091 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +83091 InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +83091 InChIKey QWEGOCJRZOKSOE-ADUAKINBSA-N Marvin 26.1 7 2026-09-22 +83094 SMILE [O-]C(=N)CCCC[C@@H]1CCSS1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +83094 InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/p-1/t7-/m1/s1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +83094 InChIKey FCCDDURTIIUXBY-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +83096 SMILE CC(=O)S[C@@H](CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-22 +83096 InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1/t9-/m1/s1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-22 +83096 InChIKey ARGXEXVCHMNAQU-SECBINFHSA-M Marvin 26.1 7 2026-09-22 +83099 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)C([*])=O C14H25N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +83100 SMILE SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +83111 SMILE CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C16H29N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +83120 SMILE [O-]C(=O)CCC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H30N2O5R2S2 0 Marvin 26.1 7 2026-09-22 +83139 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83142 SMILE CC(C)C(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C18H33N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +83143 SMILE [NH3+]CSCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C15H31N3O2R2S2 2 Marvin 26.1 7 2026-09-22 +83144 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3R2S 1 Marvin 26.1 7 2026-09-22 +83145 SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C17H26N4O5R2S 0 Marvin 26.1 7 2026-09-22 +83148 SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +83175 SMILE CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H38NO3 1 Marvin 26.1 7 2026-09-22 +83175 InChI InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h10-11,16-18,20-22H,2-9,12-15,19H2,1H3/p+1/b11-10+/t16-,17+,18-/m0/s1 C18H38NO3 1 Marvin 26.1 7 2026-09-22 +83175 InChIKey CQKNELOTFUSOTP-HMTIOLNVSA-O Marvin 26.1 7 2026-09-22 +83203 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +83203 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h2-19H2,1H3,(H2,24,25,26)/p-2 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +83203 InChIKey GTPATKZCXDKGQS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +83223 SMILE CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +83224 SMILE CCCCCCCCCCCCC\C=C\[C@H](O)[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8R 0 Marvin 26.1 7 2026-09-22 +83226 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4PR2 0 Marvin 26.1 7 2026-09-22 +83228 SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NOR3 1 Marvin 26.1 7 2026-09-22 +83234 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-22 +83234 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-22 +83234 InChIKey FIFSBOWKHSUGDL-ZTJQIGGLSA-O Marvin 26.1 7 2026-09-22 +83241 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +83241 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +83241 InChIKey MCKAJXMRULSUKI-CNWJWELYSA-J Marvin 26.1 7 2026-09-22 +83242 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +83242 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +83242 InChIKey PUVHMWJJTITUGO-FICORBCRSA-J Marvin 26.1 7 2026-09-22 +83243 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H79O22P4 -7 Marvin 26.1 7 2026-09-22 +83243 InChI InChI=1S/C47H86O22P4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)65-39(37-63-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-64-73(61,62)69-44-42(50)45(66-70(52,53)54)47(68-72(58,59)60)46(43(44)51)67-71(55,56)57/h11,13,17,19,22,24,28,30,39,42-47,50-51H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,61,62)(H2,52,53,54)(H2,55,56,57)(H2,58,59,60)/p-7/b13-11-,19-17-,24-22-,30-28-/t39-,42+,43+,44-,45+,46-,47-/m1/s1 C47H79O22P4 -7 Marvin 26.1 7 2026-09-22 +83243 InChIKey BRGYSCORDHSZEK-WWZVCVIKSA-G Marvin 26.1 7 2026-09-22 +83244 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H46NO4 -1 Marvin 26.1 7 2026-09-22 +83244 InChI InChI=1S/C24H47NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h17,19,21-23,26-28H,3-16,18,20H2,1-2H3,(H,25,29)/p-1/b19-17+/t21-,22+,23?/m0/s1 C24H46NO4 -1 Marvin 26.1 7 2026-09-22 +83244 InChIKey FEGZDPQHPXJRTR-HFYDYZBHSA-M Marvin 26.1 7 2026-09-22 +83245 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9R 0 Marvin 26.1 7 2026-09-22 +83246 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H56NO9 -1 Marvin 26.1 7 2026-09-22 +83246 InChI InChI=1S/C30H57NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h17,19,22-28,30,32-37H,3-16,18,20-21H2,1-2H3,(H,31,38)/p-1/b19-17+/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H56NO9 -1 Marvin 26.1 7 2026-09-22 +83246 InChIKey VAXTVBSQQLTFHH-DIMREOEMSA-M Marvin 26.1 7 2026-09-22 +83247 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(O)[*] C20H40NO4R 0 Marvin 26.1 7 2026-09-22 +83248 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])C(O)CCCC C24H48NO4 -1 Marvin 26.1 7 2026-09-22 +83248 InChI InChI=1S/C24H49NO4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-22(27)21(20-26)25-24(29)23(28)18-6-4-2/h21-23,26-28H,3-20H2,1-2H3,(H,25,29)/p-1/t21-,22+,23?/m0/s1 C24H48NO4 -1 Marvin 26.1 7 2026-09-22 +83248 InChIKey IBQAJPHETRMPLD-ZVTBYLAHSA-M Marvin 26.1 7 2026-09-22 +83249 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H50NO9R 0 Marvin 26.1 7 2026-09-22 +83257 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C([O-])C(O)CCCC C30H58NO9 -1 Marvin 26.1 7 2026-09-22 +83257 InChI InChI=1S/C30H59NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-23(33)22(31-29(38)24(34)18-6-4-2)21-39-30-28(37)27(36)26(35)25(20-32)40-30/h22-28,30,32-37H,3-21H2,1-2H3,(H,31,38)/p-1/t22-,23+,24?,25+,26-,27-,28+,30+/m0/s1 C30H58NO9 -1 Marvin 26.1 7 2026-09-22 +83257 InChIKey BJZNHNFMFBYHQS-RGKFGAROSA-M Marvin 26.1 7 2026-09-22 +83259 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C40H76NO8 -1 Marvin 26.1 7 2026-09-22 +83259 InChI InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/p-1/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H76NO8 -1 Marvin 26.1 7 2026-09-22 +83259 InChIKey VJLLLMIZEJJZTE-DKZZKAIRSA-M Marvin 26.1 7 2026-09-22 +83264 SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@@H]1O C10H17NO8R2 0 Marvin 26.1 7 2026-09-22 +83273 SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3R2 0 Marvin 26.1 7 2026-09-22 +83274 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-22 +83274 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-22 +83274 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-22 +83276 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-22 +83276 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-22 +83276 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-22 +83334 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +83334 InChI InChI=1S/C20H34O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h8,10-11,13-14,17,19,23H,2-7,9,12,15-16,18H2,1H3,(H,21,22)/p-1/b11-8-,13-10-,17-14+ C20H33O4 -1 Marvin 26.1 7 2026-09-22 +83334 InChIKey CZOASFIZEHMKCK-VHBNVGGOSA-M Marvin 26.1 7 2026-09-22 +83336 SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +83336 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ C22H31O4 -1 Marvin 26.1 7 2026-09-22 +83336 InChIKey OAGAUECBCOAGOL-BGKMTWLOSA-M Marvin 26.1 7 2026-09-22 +83342 SMILE CCCCC\C=C/CC(OO)\C=C\C=C/CCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +83342 InChI InChI=1S/C18H30O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h6,8-9,11-12,15,17,21H,2-5,7,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-6-,11-8-,15-12+ C18H29O4 -1 Marvin 26.1 7 2026-09-22 +83342 InChIKey NBHLHVQEXIPLAI-XCHAJGETSA-M Marvin 26.1 7 2026-09-22 +83343 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +83343 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +83343 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-22 +83344 SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC(=O)OC)OO C21H34O4 0 Marvin 26.1 7 2026-09-22 +83344 InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-14-17-20(25-23)18-15-12-13-16-19-21(22)24-2/h7-8,10-12,14-15,17,20,23H,3-6,9,13,16,18-19H2,1-2H3/b8-7-,11-10-,15-12-,17-14+ C21H34O4 0 Marvin 26.1 7 2026-09-22 +83344 InChIKey GNTURDCSUKZVNZ-WIAJBTPCSA-N Marvin 26.1 7 2026-09-22 +83348 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC([O-])=O)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H36MgN4O5 2 Marvin 26.1 7 2026-09-22 +83348 InChI InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H36MgN4O5 2 Marvin 26.1 7 2026-09-22 +83348 InChIKey BSBJNJQHIHPJEU-WGZOUYNISA-N Marvin 26.1 7 2026-09-22 +83349 SMILE [Mg++].COC(=O)C1C([O-])=C2C(C)=C3\C=C4/N\C(=C/C5=[NH+]/C(=C\C6=N/C(/[C@@H](CCC([O-])=O)[C@@H]6C)=C1\C2=[NH+]3)/C(C)=C5C=C)C(C)=C4C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-22 +83349 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,37,42H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t17-,21-,31?;/m0./s1 C35H34MgN4O5 2 Marvin 26.1 7 2026-09-22 +83349 InChIKey NXBKNFHQBGZYEI-WGZOUYNISA-N Marvin 26.1 7 2026-09-22 +83350 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/C(CCC([O-])=O)=C4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C35H34MgN4O5 2 Marvin 26.1 7 2026-09-22 +83350 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-; C35H34MgN4O5 2 Marvin 26.1 7 2026-09-22 +83350 InChIKey AQMIPGYAKVAWJI-OVIFBKGPSA-N Marvin 26.1 7 2026-09-22 +83356 SMILE [Mg++].CCC1=C2\C=C3/N=C4\C(\C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(\C=C4/[N-]\C(=C/C(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-22 +83356 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31?;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-22 +83356 InChIKey QPDWBRHRBKXUNS-SVPNVKDSSA-M Marvin 26.1 7 2026-09-22 +83357 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-22 +83357 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31?;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-22 +83357 InChIKey XSCIIJKYKQTGAH-RTYFSNMGSA-M Marvin 26.1 7 2026-09-22 +83358 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C41H82N2O6P -1 Marvin 26.1 7 2026-09-22 +83358 InChI InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p-1/b34-32+/t39-,40+/m0/s1 C41H82N2O6P -1 Marvin 26.1 7 2026-09-22 +83358 InChIKey LKQLRGMMMAHREN-YJFXYUILSA-M Marvin 26.1 7 2026-09-22 +83360 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)\C=C\CCCCCCCCCCCCC C47H94N2O6P -1 Marvin 26.1 7 2026-09-22 +83360 InChI InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p-1/b40-38+/t45-,46+/m0/s1 C47H94N2O6P -1 Marvin 26.1 7 2026-09-22 +83360 InChIKey QEDPUVGSSDPBMD-XTAIVQBESA-M Marvin 26.1 7 2026-09-22 +83373 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]\C(=C/C4=N\C(\[C@@H](CCC([O-])=O)[C@@H]4C)=C4\C(C(=O)OC)C([O-])=C5C(C)=C(\C=C1/N2)[NH+]=C45)\C(C)=C3C=C C35H38MgN4O5 2 Marvin 26.1 7 2026-09-22 +83373 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,37,42H,1,9-11H2,2-7H3,(H,40,41);/q;+2/b22-12-,23-13-,27-14-,32-30-;/t16-,17+,20-,21+,31?;/m1./s1 C35H38MgN4O5 2 Marvin 26.1 7 2026-09-22 +83373 InChIKey IPWLOHGOSGSUNK-DZLVPIMDSA-N Marvin 26.1 7 2026-09-22 +83377 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 +83377 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 +83377 InChIKey AJKVQKOUBHTGRS-MKSFNABCSA-N Marvin 26.1 7 2026-09-22 +83383 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +83383 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +83383 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-22 +83384 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +83384 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +83384 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-22 +83385 SMILE O=Cc1ccc(C=O)o1 C6H4O3 0 Marvin 26.1 7 2026-09-22 +83385 InChI InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H C6H4O3 0 Marvin 26.1 7 2026-09-22 +83385 InChIKey PXJJKVNIMAZHCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +83386 SMILE OC(O)c1ccc(C=O)o1 C6H6O4 0 Marvin 26.1 7 2026-09-22 +83386 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H C6H6O4 0 Marvin 26.1 7 2026-09-22 +83386 InChIKey FJQLSMXKPJRYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +83387 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +83387 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +83387 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83388 SMILE OC(O)c1ccc(o1)C([O-])=O C6H5O5 -1 Marvin 26.1 7 2026-09-22 +83388 InChI InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1 C6H5O5 -1 Marvin 26.1 7 2026-09-22 +83388 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83389 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-22 +83389 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-22 +83389 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +83397 SMILE NC(=O)NCCC[C@H]([NH2+][*])C([*])=O C6H12N3O2R2 1 Marvin 26.1 7 2026-09-22 +83402 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C5H7O10P2R -4 Marvin 26.1 7 2026-09-22 +83407 SMILE [O-]P([O-])(=O)OCc1coc(C=O)c1 C6H5O6P -2 Marvin 26.1 7 2026-09-22 +83407 InChI InChI=1S/C6H7O6P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1-3H,4H2,(H2,8,9,10)/p-2 C6H5O6P -2 Marvin 26.1 7 2026-09-22 +83407 InChIKey XUMMAWMKFFMZAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +83408 SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6PR -1 Marvin 26.1 7 2026-09-22 +83410 SMILE [NH3+]C([*])C(=O)O[*] C2H4NO2R2 1 Marvin 26.1 7 2026-09-22 +83411 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +83412 SMILE [NH3+][C@@H](CCCNC([*])=O)C(=O)O[*] C6H11N2O3R2 1 Marvin 26.1 7 2026-09-22 +83414 SMILE [O-]S(=O)(=O)O[*] O4RS -1 Marvin 26.1 7 2026-09-22 +83416 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H43O22P4 -7 Marvin 26.1 7 2026-09-22 +83416 InChI InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/p-7/t17-,20+,21+,22-,23+,24-,25-/m1/s1 C25H43O22P4 -7 Marvin 26.1 7 2026-09-22 +83416 InChIKey ANFYVAHJWGJYAT-QLCNXWICSA-G Marvin 26.1 7 2026-09-22 +83417 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +83417 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22+,23+,24+,25+/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +83417 InChIKey XLNCEHRXXWQMPK-AWGZLWLLSA-I Marvin 26.1 7 2026-09-22 +83419 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +83419 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21+,22+,23-,24-,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +83419 InChIKey XLNCEHRXXWQMPK-MJUMVPIBSA-I Marvin 26.1 7 2026-09-22 +83420 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H75O22P4 -7 Marvin 26.1 7 2026-09-22 +83420 InChI InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38-,39+,40-,41-/m1/s1 C41H75O22P4 -7 Marvin 26.1 7 2026-09-22 +83420 InChIKey ZSZXYWFCIKKZBT-IVYVYLGESA-G Marvin 26.1 7 2026-09-22 +83421 SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +83422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +83422 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37-,38+,39+,40+,41+/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +83422 InChIKey HKWJHKSHEWVOSS-OMDJCSNQSA-I Marvin 26.1 7 2026-09-22 +83423 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +83423 InChI InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/p-5/t33-,36-,37+,38+,39-,40-,41-/m1/s1 C41H76O19P3 -5 Marvin 26.1 7 2026-09-22 +83423 InChIKey HKWJHKSHEWVOSS-MRQSADPDSA-I Marvin 26.1 7 2026-09-22 +83425 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-22 +83425 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-22 +83425 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +83431 SMILE [NH3+]Cc1cc(COP([O-])([O-])=O)co1 C6H9NO5P -1 Marvin 26.1 7 2026-09-22 +83431 InChI InChI=1S/C6H10NO5P/c7-2-6-1-5(3-11-6)4-12-13(8,9)10/h1,3H,2,4,7H2,(H2,8,9,10)/p-1 C6H9NO5P -1 Marvin 26.1 7 2026-09-22 +83431 InChIKey UAFNGMRXHNAKEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83433 SMILE O[C@@H]1[C@@H]2CO[C@H]1[C@H](O)[C@H](O)O2 C6H10O5 0 Marvin 26.1 7 2026-09-22 +83433 InChI InChI=1S/C6H10O5/c7-3-2-1-10-5(3)4(8)6(9)11-2/h2-9H,1H2/t2-,3+,4-,5+,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +83433 InChIKey DCQFFOLNJVGHLW-DSOBHZJASA-N Marvin 26.1 7 2026-09-22 +83435 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +83435 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +83435 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +83436 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +83436 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37+,38-,39-,40+,41+/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +83436 InChIKey UJVUMTUBMCYKBK-JULCEDCESA-K Marvin 26.1 7 2026-09-22 +83439 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +83439 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +83439 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +83440 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +83441 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +83466 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-22 +83466 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-22 +83466 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +83468 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-22 +83468 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-22 +83468 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +83545 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O C14H25N7O6PR2 1 Marvin 26.1 7 2026-09-22 +83550 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-22 +83550 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-22 +83550 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-22 +83561 SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2R2 1 Marvin 26.1 7 2026-09-22 +83562 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2R2 2 Marvin 26.1 7 2026-09-22 +83563 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +83568 SMILE CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-22 +83568 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h4-5,14-15,17-18,20-21H,2-3,6-13,16,19H2,1H3/p+1/b5-4-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +83568 InChIKey KWDXKYNWAKMLKK-YQDZIVAPSA-O Marvin 26.1 7 2026-09-22 +83577 SMILE CCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-22 +83577 InChI InChI=1S/C46H82N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(44(58)59)45(60)76-28-27-48-35(54)25-26-49-42(57)39(56)46(2,3)30-69-75(66,67)72-74(64,65)68-29-34-38(71-73(61,62)63)37(55)43(70-34)53-32-52-36-40(47)50-31-51-41(36)53/h31-34,37-39,43,55-56H,4-30H2,1-3H3,(H,48,54)(H,49,57)(H,58,59)(H,64,65)(H,66,67)(H2,47,50,51)(H2,61,62,63)/p-6/t33?,34-,37-,38-,39+,43-/m1/s1 C46H76N7O19P3S -6 Marvin 26.1 7 2026-09-22 +83577 InChIKey HFDIRCRWBDBZGJ-YPMIVOHTSA-H Marvin 26.1 7 2026-09-22 +83578 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-22 +83578 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-22 +83578 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-22 +83580 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H110O16P2 -2 Marvin 26.1 7 2026-09-22 +83580 InChI InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H110O16P2 -2 Marvin 26.1 7 2026-09-22 +83580 InChIKey XGVZPSSAPUZKKQ-GJZMZSJTSA-L Marvin 26.1 7 2026-09-22 +83581 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H140O17P2 -2 Marvin 26.1 7 2026-09-22 +83581 InChI InChI=1S/C81H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-28,33-40,75-77,82H,5-20,29-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,28-24-,37-33-,38-34-,39-35-,40-36-/t76-,77-/m1/s1 C81H140O17P2 -2 Marvin 26.1 7 2026-09-22 +83581 InChIKey LSHJMDWWJIYXEM-XGJIDDIWSA-L Marvin 26.1 7 2026-09-22 +83582 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C81H142O17P2 -2 Marvin 26.1 7 2026-09-22 +83582 InChI InChI=1S/C81H144O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-78(83)91-71-76(97-80(85)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)72-92-79(84)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-40,75-77,82H,5-20,24,28-32,41-74H2,1-4H3,(H,87,88)(H,89,90)/p-2/b25-21-,26-22-,27-23-,37-33-,38-34-,39-35-,40-36-/t75?,76-,77-/m1/s1 C81H142O17P2 -2 Marvin 26.1 7 2026-09-22 +83582 InChIKey WSEKMBMSQDAXBT-NBWTYSCASA-L Marvin 26.1 7 2026-09-22 +83583 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C79H140O17P2 -2 Marvin 26.1 7 2026-09-22 +83583 InChI InChI=1S/C79H142O17P2/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-76(81)89-69-74(95-78(83)65-61-57-53-49-45-39-32-28-24-20-16-12-8-4)71-93-97(85,86)91-67-73(80)68-92-98(87,88)94-72-75(96-79(84)66-62-58-54-50-46-42-38-35-31-27-23-19-15-11-7-3)70-90-77(82)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h21-23,25-27,33-38,73-75,80H,5-20,24,28-32,39-72H2,1-4H3,(H,85,86)(H,87,88)/p-2/b25-21-,26-22-,27-23-,36-33-,37-34-,38-35-/t73?,74-,75-/m1/s1 C79H140O17P2 -2 Marvin 26.1 7 2026-09-22 +83583 InChIKey PPNASYWUDWBRIL-CPPVQQPJSA-L Marvin 26.1 7 2026-09-22 +83586 SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +83622 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 +83623 SMILE CCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C22H36N5O8P 0 Marvin 26.1 7 2026-09-22 +83623 InChI InChI=1S/C22H36N5O8P/c1-2-3-4-5-6-7-8-9-10-11-16(28)35-36(31,32)33-12-15-18(29)19(30)22(34-15)27-14-26-17-20(23)24-13-25-21(17)27/h13-15,18-19,22,29-30H,2-12H2,1H3,(H,31,32)(H2,23,24,25)/t15-,18-,19-,22-/m1/s1 C22H36N5O8P 0 Marvin 26.1 7 2026-09-22 +83623 InChIKey IKBWVSPLSBIYSK-CIVUBGFFSA-N Marvin 26.1 7 2026-09-22 +83624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8PR2 1 Marvin 26.1 7 2026-09-22 +83626 SMILE CCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C24H40N5O8P 0 Marvin 26.1 7 2026-09-22 +83626 InChI InChI=1S/C24H40N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(30)37-38(33,34)35-14-17-20(31)21(32)24(36-17)29-16-28-19-22(25)26-15-27-23(19)29/h15-17,20-21,24,31-32H,2-14H2,1H3,(H,33,34)(H2,25,26,27)/t17-,20-,21-,24-/m1/s1 C24H40N5O8P 0 Marvin 26.1 7 2026-09-22 +83626 InChIKey BAGJLYSFNJZQIG-FGSUIDRYSA-N Marvin 26.1 7 2026-09-22 +83627 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C26H44N5O8P 0 Marvin 26.1 7 2026-09-22 +83627 InChI InChI=1S/C26H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(32)39-40(35,36)37-16-19-22(33)23(34)26(38-19)31-18-30-21-24(27)28-17-29-25(21)31/h17-19,22-23,26,33-34H,2-16H2,1H3,(H,35,36)(H2,27,28,29)/t19-,22-,23-,26-/m1/s1 C26H44N5O8P 0 Marvin 26.1 7 2026-09-22 +83627 InChIKey CMRDSXPYXCUXMI-VJUOEERUSA-N Marvin 26.1 7 2026-09-22 +83628 SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +83641 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC C18H30O3 0 Marvin 26.1 7 2026-09-22 +83641 InChI InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C18H30O3 0 Marvin 26.1 7 2026-09-22 +83641 InChIKey RQIDGZHMTWSMMC-TZNPKLQUSA-N Marvin 26.1 7 2026-09-22 +83665 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])([*])=O)[C@@H](O[*])[C@H]1O)C([O-])=O C15H24N5O8PR2 0 Marvin 26.1 7 2026-09-22 +83670 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC([O-])=O C34H65O4 -1 Marvin 26.1 7 2026-09-22 +83670 InChI InChI=1S/C34H66O4/c1-3-5-7-9-11-12-13-14-15-16-18-23-27-31-34(37)38-32(28-24-20-17-10-8-6-4-2)29-25-21-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1 C34H65O4 -1 Marvin 26.1 7 2026-09-22 +83670 InChIKey MHQWHZLXDBVXML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83677 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O C34H65O4 -1 Marvin 26.1 7 2026-09-22 +83677 InChI InChI=1S/C34H66O4/c1-3-5-7-9-10-11-12-13-14-15-20-23-27-31-34(37)38-32(28-24-8-6-4-2)29-25-21-18-16-17-19-22-26-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)/p-1 C34H65O4 -1 Marvin 26.1 7 2026-09-22 +83677 InChIKey XXHBLSWAKHZVLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83683 SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2R 0 Marvin 26.1 7 2026-09-22 +83690 SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +83697 SMILE [*]NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H8N2O2R3 1 Marvin 26.1 7 2026-09-22 +83714 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H110O16P2 -2 Marvin 26.1 7 2026-09-22 +83714 InChI InChI=1S/C63H112O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-55-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)57-77-81(71,72)75-54-58(65)53-74-80(69,70)76-56-59(52-64)78-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,58-60,64-65H,4-15,22-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-/t58?,59-,60-/m1/s1 C63H110O16P2 -2 Marvin 26.1 7 2026-09-22 +83714 InChIKey XARGTWYFEICLKW-IXDQOWSYSA-L Marvin 26.1 7 2026-09-22 +83715 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC C63H112O16P2 -2 Marvin 26.1 7 2026-09-22 +83715 InChI InChI=1S/C63H114O16P2/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(66)73-52-58(64)53-75-80(69,70)76-54-59(65)55-77-81(71,72)78-57-60(79-63(68)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-74-62(67)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,58-60,64-65H,4-15,18,21-24,31-57H2,1-3H3,(H,69,70)(H,71,72)/p-2/b19-16-,20-17-,28-25-,29-26-,30-27-/t58-,59?,60-/m1/s1 C63H112O16P2 -2 Marvin 26.1 7 2026-09-22 +83715 InChIKey LKULZYCPFBKXJL-SIWAFVFNSA-L Marvin 26.1 7 2026-09-22 +83717 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +83717 InChI InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h16-19,38H,6-15,20-37H2,1-5H3/b18-16-,19-17-/t38-/m1/s1 C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +83717 InChIKey GPWHCUUIQMGELX-VHQDNGOZSA-N Marvin 26.1 7 2026-09-22 +83718 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-22 +83718 InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-22 +83718 InChIKey NRJAVPSFFCBXDT-HUESYALOSA-N Marvin 26.1 7 2026-09-22 +83721 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83723 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83724 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83725 SMILE [Hg+]C[*] CH2HgR 1 Marvin 26.1 7 2026-09-22 +83726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83727 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83728 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +83736 SMILE C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H19O4 -1 Marvin 26.1 7 2026-09-22 +83736 InChI InChI=1S/C13H20O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-10,14H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,10+,13-/m0/s1 C13H19O4 -1 Marvin 26.1 7 2026-09-22 +83736 InChIKey PTOAZNZPJAHUEF-XHSYRHOGSA-M Marvin 26.1 7 2026-09-22 +83738 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C34H49N7O19P3S -5 Marvin 26.1 7 2026-09-22 +83738 InChI InChI=1S/C34H54N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-21,26-28,32,42,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-5/t18-,19-,20+,21+,26+,27+,28-,32+,34-/m0/s1 C34H49N7O19P3S -5 Marvin 26.1 7 2026-09-22 +83738 InChIKey AKNIQSRWPADUMX-ODLRQIBISA-I Marvin 26.1 7 2026-09-22 +83739 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C40H42FeN6O6R4S2 0 Marvin 26.1 7 2026-09-22 +83767 SMILE CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +83767 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +83767 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +83777 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +83777 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +83777 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-22 +83783 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83783 InChI InChI=1S/C48H78N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h10,25-28,30-35,38-40,44,56,58-59H,7-9,11-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,30+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83783 InChIKey ZTTWNLYNWGRGDZ-DYKZFCTDSA-I Marvin 26.1 7 2026-09-22 +83792 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83792 InChI InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83792 InChIKey CJJBDUCNUMWUJX-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-22 +83793 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83793 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83793 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-22 +83794 SMILE C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +83794 InChI InChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +83794 InChIKey PBSYGNWZDBQCKM-MMYXXXJSSA-I Marvin 26.1 7 2026-09-22 +83795 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83795 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83795 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-22 +83797 SMILE C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +83797 InChI InChI=1S/C22H30O4/c1-13-4-6-16(23)12-15(13)5-7-17-19-9-8-18(14(2)21(25)26)22(19,3)11-10-20(17)24/h4,6,12,14,17-19,23H,5,7-11H2,1-3H3,(H,25,26)/p-1/t14-,17-,18+,19-,22+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 +83797 InChIKey HPKHSOHEPOWJGC-DQUFGQPPSA-M Marvin 26.1 7 2026-09-22 +83819 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83819 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +83819 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-22 +83833 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2R2 0 Marvin 26.1 7 2026-09-22 +83834 SMILE [*]C(=O)[C@@H]1CCCN1C([*])=O C6H7NO2R2 0 Marvin 26.1 7 2026-09-22 +83836 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +83836 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +83836 InChIKey DRDCJEIZVLVWNC-SLBWPEPYSA-K Marvin 26.1 7 2026-09-22 +83856 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc2OCOc2cc1OC C18H13O7 -1 Marvin 26.1 7 2026-09-22 +83856 InChI InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 C18H13O7 -1 Marvin 26.1 7 2026-09-22 +83856 InChIKey GYUPEJCNVAKZSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83859 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc(OC)c(OC)cc1OC C19H17O7 -1 Marvin 26.1 7 2026-09-22 +83859 InChI 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InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-22 +83898 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-22 +83900 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +83900 InChI 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InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +83903 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-22 +83905 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +83905 InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +83905 InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-22 +83912 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +83912 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +83912 InChIKey SZWLBLZDTAZJIG-PIRUYWTCSA-F Marvin 26.1 7 2026-09-22 +83914 SMILE CC(CO)CCCCCCCCCCCCCC([O-])=O C17H33O3 -1 Marvin 26.1 7 2026-09-22 +83914 InChI InChI=1S/C17H34O3/c1-16(15-18)13-11-9-7-5-3-2-4-6-8-10-12-14-17(19)20/h16,18H,2-15H2,1H3,(H,19,20)/p-1 C17H33O3 -1 Marvin 26.1 7 2026-09-22 +83914 InChIKey ADEHZUFYJHOPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83916 SMILE CC(CO)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +83916 InChI InChI=1S/C20H40O3/c1-16(10-6-12-18(3)14-20(22)23)8-5-9-17(2)11-7-13-19(4)15-21/h16-19,21H,5-15H2,1-4H3,(H,22,23)/p-1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +83916 InChIKey CBZPGRKSSXCZLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83936 SMILE CC(O)CCCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +83936 InChI InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +83936 InChIKey WQPQDBIUAFINBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83938 SMILE CCC(O)CCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +83938 InChI InChI=1S/C16H32O3/c1-2-15(17)13-11-9-7-5-3-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +83938 InChIKey KBDZCYDPGRYCRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +83939 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C28H51O13PR -1 Marvin 26.1 7 2026-09-22 +83940 SMILE 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7 2026-09-22 +84196 SMILE OC([*])CC([O-])=O C3H4O3R -1 Marvin 26.1 7 2026-09-22 +84197 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +84197 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +84197 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84198 SMILE CCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84198 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23?,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84198 InChIKey OXBHKMHNDGRDCZ-JIFARLPCSA-I Marvin 26.1 7 2026-09-22 +84201 SMILE CCCCCCC(O)CCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +84201 InChI InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +84201 InChIKey ULQISTXYYBZJSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84202 SMILE CCCCCCC(O)CCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84202 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84202 InChIKey MPIAMAMOXFUBTE-FWBOWLIOSA-I Marvin 26.1 7 2026-09-22 +84203 SMILE OCCCCCCCCCCCCCCC([O-])=O C15H29O3 -1 Marvin 26.1 7 2026-09-22 +84203 InChI InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)/p-1 C15H29O3 -1 Marvin 26.1 7 2026-09-22 +84203 InChIKey BZUNJUAMQZRJIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84205 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCO C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84205 InChI InChI=1S/C36H64N7O18P3S/c1-36(2,31(48)34(49)39-17-16-26(45)38-18-20-65-27(46)15-13-11-9-7-5-3-4-6-8-10-12-14-19-44)22-58-64(55,56)61-63(53,54)57-21-25-30(60-62(50,51)52)29(47)35(59-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,44,47-48H,3-22H2,1-2H3,(H,38,45)(H,39,49)(H,53,54)(H,55,56)(H2,37,40,41)(H2,50,51,52)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84205 InChIKey QFVWXEJCMKEMQT-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +84207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84207 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84207 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +84214 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC=C C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84214 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h4,18-20,24-26,30,41-42H,1,5-17H2,2-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84214 InChIKey BDHWPVPKCWWQPF-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +84234 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OCC[NH3+] C41H80NO8P 0 Marvin 26.1 7 2026-09-22 +84234 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,39H,3-16,18,20-38,42H2,1-2H3,(H,45,46)/b19-17-/t39-/m1/s1 C41H80NO8P 0 Marvin 26.1 7 2026-09-22 +84234 InChIKey LICSIKXBSOVGBP-VEAYGOGPSA-N Marvin 26.1 7 2026-09-22 +84235 SMILE CCCCCCC(CO)CCCC C12H26O 0 Marvin 26.1 7 2026-09-22 +84235 InChI InChI=1S/C12H26O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h12-13H,3-11H2,1-2H3 C12H26O 0 Marvin 26.1 7 2026-09-22 +84235 InChIKey XMVBHZBLHNOQON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84246 SMILE CCCCCCCC1=CC(O)=CC(=O)O1 C12H18O3 0 Marvin 26.1 7 2026-09-22 +84246 InChI InChI=1S/C12H18O3/c1-2-3-4-5-6-7-11-8-10(13)9-12(14)15-11/h8-9,13H,2-7H2,1H3 C12H18O3 0 Marvin 26.1 7 2026-09-22 +84246 InChIKey DYBQTVWGTMHKLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84253 SMILE CCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C21H36O3 0 Marvin 26.1 7 2026-09-22 +84253 InChI InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(2)19(22)17-21(23)24-20/h17,22H,3-16H2,1-2H3 C21H36O3 0 Marvin 26.1 7 2026-09-22 +84253 InChIKey KDKNUCFOXSPDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84255 SMILE CCCCCCCCCCCCCCCCCC1=C(C)C(O)=CC(=O)O1 C23H40O3 0 Marvin 26.1 7 2026-09-22 +84255 InChI InChI=1S/C23H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(2)21(24)19-23(25)26-22/h19,24H,3-18H2,1-2H3 C23H40O3 0 Marvin 26.1 7 2026-09-22 +84255 InChIKey OQUNSAJGPYUYHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84268 SMILE CCCCCCCCC=O C9H18O 0 Marvin 26.1 7 2026-09-22 +84268 InChI InChI=1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h9H,2-8H2,1H3 C9H18O 0 Marvin 26.1 7 2026-09-22 +84268 InChIKey GYHFUZHODSMOHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84274 SMILE CCCCCCCCC\C=C\C([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-22 +84274 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/p-1/b11-10+ C12H21O2 -1 Marvin 26.1 7 2026-09-22 +84274 InChIKey PAWGRNGPMLVJQH-ZHACJKMWSA-M Marvin 26.1 7 2026-09-22 +84299 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +84299 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +84299 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-22 +84300 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +84300 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +84300 InChIKey QZGYPUQNTDWNBR-XHYHITGYSA-N Marvin 26.1 7 2026-09-22 +84310 SMILE [NH3+][C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C9H13NO4 0 Marvin 26.1 7 2026-09-22 +84310 InChI InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1 C9H13NO4 0 Marvin 26.1 7 2026-09-22 +84310 InChIKey KHVZXXWDPSCGEK-MGVQOFIGSA-N Marvin 26.1 7 2026-09-22 +84311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C12H17N2O5 -1 Marvin 26.1 7 2026-09-22 +84311 InChI InChI=1S/C12H18N2O5/c1-5(13)11(16)14-7(12(17)18)4-6-2-3-8(15)10-9(6)19-10/h5-7,9-10H,2-4,13H2,1H3,(H,14,16)(H,17,18)/p-1/t5-,6-,7-,9+,10-/m0/s1 C12H17N2O5 -1 Marvin 26.1 7 2026-09-22 +84311 InChIKey XFOUAXMJRHNTOP-PFQXTLEHSA-M Marvin 26.1 7 2026-09-22 +84315 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C8H17N5O3R 1 Marvin 26.1 7 2026-09-22 +84320 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C12H17N4O5 -3 Marvin 26.1 7 2026-09-22 +84320 InChI InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/p-3/b4-3+/t7-,10-/m0/s1 C12H17N4O5 -3 Marvin 26.1 7 2026-09-22 +84320 InChIKey JAGLEOBXISHNNM-BRUQVKLWSA-K Marvin 26.1 7 2026-09-22 +84321 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-22 +84321 InChI InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b5-4+/t7-,8-,11-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-22 +84321 InChIKey WSFQKSIBZODGPB-RWWNVWANSA-K Marvin 26.1 7 2026-09-22 +84322 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C13H19N4O5 -3 Marvin 26.1 7 2026-09-22 +84322 InChI InChI=1S/C13H22N4O5/c1-7(2)5-9(13(21)22)17-12(20)8(14)6-16-11(19)4-3-10(15)18/h3-4,7-9H,5-6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/p-3/b4-3+/t8-,9-/m0/s1 C13H19N4O5 -3 Marvin 26.1 7 2026-09-22 +84322 InChIKey MJPKMDAPFRGJGV-FBFNWGNUSA-K Marvin 26.1 7 2026-09-22 +84323 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H74O2 0 Marvin 26.1 7 2026-09-22 +84323 InChI InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H74O2 0 Marvin 26.1 7 2026-09-22 +84323 InChIKey HODJWNWCVNUPAQ-XDOSKZMUSA-N Marvin 26.1 7 2026-09-22 +84330 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=O)C([O-])=O C7H8N2O5 -2 Marvin 26.1 7 2026-09-22 +84330 InChI InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H8N2O5 -2 Marvin 26.1 7 2026-09-22 +84330 InChIKey FYPSRFSOOLJBNE-QPHDTYRISA-L Marvin 26.1 7 2026-09-22 +84331 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-22 +84331 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-22 +84331 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L Marvin 26.1 7 2026-09-22 +84341 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H74O2 0 Marvin 26.1 7 2026-09-22 +84341 InChI InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h8-9,11-12,14-15,26,35-36,38-42H,7,10,13,16-25,27-34H2,1-6H3/b9-8-,12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H74O2 0 Marvin 26.1 7 2026-09-22 +84341 InChIKey FYMCIBHUFSIWCE-WVXFKAQASA-N Marvin 26.1 7 2026-09-22 +84342 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-22 +84342 InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1 C21H16O8 0 Marvin 26.1 7 2026-09-22 +84342 InChIKey NIJCZTKHKOATFT-KKSFZXQISA-N Marvin 26.1 7 2026-09-22 +84345 SMILE COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O C21H16O8 0 Marvin 26.1 7 2026-09-22 +84345 InChI InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3 C21H16O8 0 Marvin 26.1 7 2026-09-22 +84345 InChIKey QBPKMZSXGLNWOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84346 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H78O2 0 Marvin 26.1 7 2026-09-22 +84346 InChI InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H78O2 0 Marvin 26.1 7 2026-09-22 +84346 InChIKey MLPRJPSMAFZPLA-BBFGHUFCSA-N Marvin 26.1 7 2026-09-22 +84354 SMILE O[C@@H]1CC=C(CC(=O)C([O-])=O)C=C1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-22 +84359 InChIKey AKHNGSPNHAFBII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +84361 SMILE OC[C@]1(O)CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-22 +84361 InChI InChI=1S/C7H12O6/c8-2-7(13)1-3(9)4(10)5(11)6(7)12/h4-6,8,10-13H,1-2H2/t4-,5+,6-,7+/m0/s1 C7H12O6 0 Marvin 26.1 7 2026-09-22 +84361 InChIKey JCZFNXYQGNLHDQ-BNHYGAARSA-N Marvin 26.1 7 2026-09-22 +84362 SMILE O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-22 +84362 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-22 +84362 InChIKey WBHJALJLPRKCBI-MVIOUDGNSA-L Marvin 26.1 7 2026-09-22 +84363 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-22 +84363 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-22 +84363 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-22 +84404 SMILE O[C@H]([*])[C@H](COP([O-])([O-])=O)NC([*])=O C4H6NO6PR2 -2 Marvin 26.1 7 2026-09-22 +84410 SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2R 1 Marvin 26.1 7 2026-09-22 +84417 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCC C35H64O5 0 Marvin 26.1 7 2026-09-22 +84417 InChI InChI=1S/C35H64O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,33,36H,3-12,17-32H2,1-2H3/b15-13-,16-14-/t33-/m0/s1 C35H64O5 0 Marvin 26.1 7 2026-09-22 +84417 InChIKey HSQHRRHRYJNSOC-DWCRPSDDSA-N Marvin 26.1 7 2026-09-22 +84423 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O4 0 Marvin 26.1 7 2026-09-22 +84423 InChI InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H82O4 0 Marvin 26.1 7 2026-09-22 +84423 InChIKey ALAJATOGWWBPQT-NSCWJZNLSA-N Marvin 26.1 7 2026-09-22 +84424 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C54H84O4 0 Marvin 26.1 7 2026-09-22 +84424 InChI InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H84O4 0 Marvin 26.1 7 2026-09-22 +84424 InChIKey NPCOQXAVBJJZBQ-WJNLUYJISA-N Marvin 26.1 7 2026-09-22 +84427 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCC C32H61O8P -2 Marvin 26.1 7 2026-09-22 +84427 InChI InChI=1S/C32H63O8P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-31(33)38-28-30(29-39-41(35,36)37)40-32(34)27-25-23-21-18-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H2,35,36,37)/p-2/t30-/m1/s1 C32H61O8P -2 Marvin 26.1 7 2026-09-22 +84427 InChIKey DFLKNYVXFOLAJS-SSEXGKCCSA-L Marvin 26.1 7 2026-09-22 +84428 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C34H65O8P -2 Marvin 26.1 7 2026-09-22 +84428 InChI InChI=1S/C34H67O8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-33(35)40-30-32(31-41-43(37,38)39)42-34(36)29-27-25-23-21-18-14-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H2,37,38,39)/p-2/t32-/m1/s1 C34H65O8P -2 Marvin 26.1 7 2026-09-22 +84428 InChIKey SILURWCVERGITL-JGCGQSQUSA-L Marvin 26.1 7 2026-09-22 +84429 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP([O-])([O-])=O C38H73O8P -2 Marvin 26.1 7 2026-09-22 +84429 InChI InChI=1S/C38H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H2,41,42,43)/p-2/t36-/m1/s1 C38H73O8P -2 Marvin 26.1 7 2026-09-22 +84429 InChIKey VEIHRUNGGHIRIO-PSXMRANNSA-L Marvin 26.1 7 2026-09-22 +84430 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C36H69O8P -2 Marvin 26.1 7 2026-09-22 +84430 InChI InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1 C36H69O8P -2 Marvin 26.1 7 2026-09-22 +84430 InChIKey RWBVHFWDPWKJJF-UUWRZZSWSA-L Marvin 26.1 7 2026-09-22 +84431 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O4 0 Marvin 26.1 7 2026-09-22 +84431 InChI InChI=1S/C43H66O4/c1-31(2)17-11-18-32(3)19-12-20-33(4)21-13-22-34(5)23-14-24-35(6)25-15-26-36(7)27-16-28-37(8)29-30-39-38(9)40(44)42(46)43(47-10)41(39)45/h17,19,21,23,25,27,29,44-46H,11-16,18,20,22,24,26,28,30H2,1-10H3/b32-19+,33-21+,34-23+,35-25+,36-27+,37-29+ C43H66O4 0 Marvin 26.1 7 2026-09-22 +84431 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-22 +84432 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C44H68O4 0 Marvin 26.1 7 2026-09-22 +84432 InChI InChI=1S/C44H68O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30,45-46H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H68O4 0 Marvin 26.1 7 2026-09-22 +84432 InChIKey PFIUSPPKANBDHQ-RJYQSXAYSA-N Marvin 26.1 7 2026-09-22 +84445 SMILE CCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C18H34NO3R 0 Marvin 26.1 7 2026-09-22 +84450 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-22 +84450 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-22 +84450 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-22 +84452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-22 +84452 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-22 +84452 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-22 +84454 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-22 +84454 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-22 +84454 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-22 +84456 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-22 +84456 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-22 +84456 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-22 +84461 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H75NO10P -1 Marvin 26.1 7 2026-09-22 +84461 InChI InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,39-40H,3-10,12,14-16,18,20,22,24-26,28,30-38,44H2,1-2H3,(H,47,48)(H,49,50)/p-1/b13-11-,19-17-,23-21-,29-27-/t39-,40+/m1/s1 C43H75NO10P -1 Marvin 26.1 7 2026-09-22 +84461 InChIKey OKKIXHFYXNFPCT-XPFGEJOWSA-M Marvin 26.1 7 2026-09-22 +84462 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C23H45NO9P -1 Marvin 26.1 7 2026-09-22 +84462 InChI InChI=1S/C23H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)31-17-20(25)18-32-34(29,30)33-19-21(24)23(27)28/h20-21,25H,2-19,24H2,1H3,(H,27,28)(H,29,30)/p-1/t20-,21+/m1/s1 C23H45NO9P -1 Marvin 26.1 7 2026-09-22 +84462 InChIKey RBXXJOPBVLMRSZ-RTWAWAEBSA-M Marvin 26.1 7 2026-09-22 +84465 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])O[*] C8H18NO6PR2 0 Marvin 26.1 7 2026-09-22 +84466 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +84466 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +84466 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-22 +84467 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C24H47NO9P -1 Marvin 26.1 7 2026-09-22 +84467 InChI InChI=1S/C24H48NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h21-22,26H,2-20,25H2,1H3,(H,28,29)(H,30,31)/p-1/t21-,22+/m1/s1 C24H47NO9P -1 Marvin 26.1 7 2026-09-22 +84467 InChIKey ZPDQFUYPBVXUKS-YADHBBJMSA-M Marvin 26.1 7 2026-09-22 +84470 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C45H82NO8P 0 Marvin 26.1 7 2026-09-22 +84470 InChI InChI=1S/C45H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h14,16,20,22,24,26,30,32,43H,6-13,15,17-19,21,23,25,27-29,31,33-42H2,1-5H3/b16-14-,22-20-,26-24-,32-30-/t43-/m1/s1 C45H82NO8P 0 Marvin 26.1 7 2026-09-22 +84470 InChIKey MHUZXLUKTLNHIX-GUNPMBPGSA-N Marvin 26.1 7 2026-09-22 +84472 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-22 +84472 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37?,38-/m1/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-22 +84472 InChIKey PAZGBAOHGQRCBP-DDDNOICHSA-M Marvin 26.1 7 2026-09-22 +84475 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC(O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-22 +84475 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20?,21-/m1/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-22 +84475 InChIKey BVJSKAUUFXBDOB-BPGUCPLFSA-M Marvin 26.1 7 2026-09-22 +84481 SMILE [*]C(=O)NCCOC([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +84483 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COC([*])=O)NC(C)=O C21H38NO4R 0 Marvin 26.1 7 2026-09-22 +84489 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +84489 InChI InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,27,29,40H,3-10,12,14-16,18,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,19-17-,23-21-,29-27-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +84489 InChIKey PWFGSGJBCRORHV-DVHMRFIGSA-N Marvin 26.1 7 2026-09-22 +84490 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +84490 InChI InChI=1S/C22H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h21,24H,2-20,23H2,1H3,(H,26,27)/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-22 +84490 InChIKey RVNBVQKDPQVSOY-OAQYLSRUSA-N Marvin 26.1 7 2026-09-22 +84492 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-22 +84492 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-22 +84492 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-22 +84493 SMILE CC[*]C(O)=O C3H6O2R 0 Marvin 26.1 7 2026-09-22 +84496 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C42H61O3 -1 Marvin 26.1 7 2026-09-22 +84496 InChI InChI=1S/C42H62O3/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42(44)45)29-30-41(39)43/h15,17,19,21,23,25,27,29-31,43H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,44,45)/p-1/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+ C42H61O3 -1 Marvin 26.1 7 2026-09-22 +84496 InChIKey PEMFGDIFKKXFRG-PYHSYOTJSA-M Marvin 26.1 7 2026-09-22 +84497 SMILE CC(O)[*]C(O)=O C3H6O3R 0 Marvin 26.1 7 2026-09-22 +84502 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-22 +84502 InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-22 +84502 InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-22 +84503 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-22 +84503 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-22 +84503 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-22 +84509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C41H62O 0 Marvin 26.1 7 2026-09-22 +84509 InChI InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C41H62O 0 Marvin 26.1 7 2026-09-22 +84509 InChIKey CEOQUICSVHNIPJ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-22 +84510 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-22 +84510 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-22 +84510 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-22 +84511 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-22 +84511 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-22 +84511 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-22 +84515 SMILE OCC(O)COP([O-])(=O)OC[C@H](O)CO C6H14O8P -1 Marvin 26.1 7 2026-09-22 +84515 InChI InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/p-1/t5-,6?/m1/s1 C6H14O8P -1 Marvin 26.1 7 2026-09-22 +84515 InChIKey LLCSXHMJULHSJN-LWOQYNTDSA-M Marvin 26.1 7 2026-09-22 +84516 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C41H62O2 0 Marvin 26.1 7 2026-09-22 +84516 InChI InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+ C41H62O2 0 Marvin 26.1 7 2026-09-22 +84516 InChIKey OOYKEXOZUBWOSX-NFDZFSPWSA-N Marvin 26.1 7 2026-09-22 +84517 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-22 +84517 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-22 +84517 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-22 +84518 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-22 +84518 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-22 +84518 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-22 +84521 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O2 0 Marvin 26.1 7 2026-09-22 +84521 InChI InChI=1S/C42H64O2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)31-32-40-29-16-30-41(44-9)42(40)43/h16-17,19,21,23,25,27,29-31,43H,10-15,18,20,22,24,26,28,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+ C42H64O2 0 Marvin 26.1 7 2026-09-22 +84521 InChIKey YWVPPRXIDDCHCQ-CUHBLUQCSA-N Marvin 26.1 7 2026-09-22 +84522 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +84522 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +84522 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-22 +84528 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C42H64O3 0 Marvin 26.1 7 2026-09-22 +84528 InChI InChI=1S/C42H64O3/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43)31-41(45-9)42(39)44/h16,18,20,22,24,26,28,30-31,43-44H,10-15,17,19,21,23,25,27,29H2,1-9H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C42H64O3 0 Marvin 26.1 7 2026-09-22 +84528 InChIKey WEGXYVFDOLUULO-TUUMQRACSA-N Marvin 26.1 7 2026-09-22 +84529 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-22 +84529 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-22 +84529 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +84530 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C43H66O3 0 Marvin 26.1 7 2026-09-22 +84530 InChI InChI=1S/C43H66O3/c1-32(2)17-11-18-33(3)19-12-20-34(4)21-13-22-35(5)23-14-24-36(6)25-15-26-37(7)27-16-28-38(8)29-30-40-39(9)41(44)31-42(46-10)43(40)45/h17,19,21,23,25,27,29,31,44-45H,11-16,18,20,22,24,26,28,30H2,1-10H3/b33-19+,34-21+,35-23+,36-25+,37-27+,38-29+ C43H66O3 0 Marvin 26.1 7 2026-09-22 +84530 InChIKey ROHKDMWQXDHLDY-HOHOQCMASA-N Marvin 26.1 7 2026-09-22 +84531 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-22 +84531 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-22 +84531 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +84536 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-22 +84536 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +84536 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +84537 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +84537 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +84537 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-22 +84539 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-22 +84539 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +84539 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-22 +84540 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +84540 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +84540 InChIKey FHKRUUVTZNTHKJ-NJIBTWPXSA-K Marvin 26.1 7 2026-09-22 +84541 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-22 +84541 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-22 +84541 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-22 +84542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-22 +84542 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-22 +84542 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-22 +84544 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-22 +84544 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H90O2 0 Marvin 26.1 7 2026-09-22 +84544 InChIKey WLKIROMWGYXJMA-UQUNHUMXSA-N Marvin 26.1 7 2026-09-22 +84546 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-22 +84546 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-22 +84546 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-22 +84547 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C66H98O2 0 Marvin 26.1 7 2026-09-22 +84547 InChI InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H98O2 0 Marvin 26.1 7 2026-09-22 +84547 InChIKey ZXHQKRGMWKZWGN-RYZSZPJESA-N Marvin 26.1 7 2026-09-22 +84548 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-22 +84548 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-22 +84548 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-22 +84550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C71H106O2 0 Marvin 26.1 7 2026-09-22 +84550 InChI InChI=1S/C71H106O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52,72-73H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H106O2 0 Marvin 26.1 7 2026-09-22 +84550 InChIKey FWFJGQGPMZXTLM-WPPIEQSHSA-N Marvin 26.1 7 2026-09-22 +84551 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-22 +84551 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-22 +84551 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-22 +84552 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C76H114O2 0 Marvin 26.1 7 2026-09-22 +84552 InChI InChI=1S/C76H114O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56,77-78H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H114O2 0 Marvin 26.1 7 2026-09-22 +84552 InChIKey ZLHYYDGAQJJTJL-HWRCDASFSA-N Marvin 26.1 7 2026-09-22 +84553 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-22 +84553 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-22 +84553 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-22 +84554 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +84554 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +84554 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +84559 SMILE COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O5 0 Marvin 26.1 7 2026-09-22 +84559 InChI InChI=1S/C7H6N2O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3 C7H6N2O5 0 Marvin 26.1 7 2026-09-22 +84559 InChIKey CVYZVNVPQRKDLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84561 SMILE [O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H3N2O5 -1 Marvin 26.1 7 2026-09-22 +84561 InChI InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H/p-1 C6H3N2O5 -1 Marvin 26.1 7 2026-09-22 +84561 InChIKey UFBJCMHMOXMLKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84571 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +84571 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +84571 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +84572 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +84572 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +84572 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-22 +84587 SMILE [*]CCC=O C3H5OR 0 Marvin 26.1 7 2026-09-22 +84588 SMILE [*]\C=C\C=O C3H3OR 0 Marvin 26.1 7 2026-09-22 +84589 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-22 +84589 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-22 +84589 InChIKey HYFMSAFINFJTFH-SQJNGSNISA-M Marvin 26.1 7 2026-09-22 +84590 SMILE COC1=C(C)C(=O)C2=C(C(COC([O-])=N)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-22 +84590 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7?,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-22 +84590 InChIKey UZUUQCBCWDBYCG-QOJAKXPESA-M Marvin 26.1 7 2026-09-22 +84602 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +84602 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+ C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +84602 InChIKey WURMRKUXTPWSRM-GNZYJLLNSA-K Marvin 26.1 7 2026-09-22 +84603 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +84603 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +84603 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-22 +84634 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-22 +84634 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-22 +84634 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +84644 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-22 +84644 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-22 +84644 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-22 +84645 SMILE CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C27H53NO4 0 Marvin 26.1 7 2026-09-22 +84645 InChI InChI=1S/C27H53NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(31)32-25(23-26(29)30)24-28(2,3)4/h25H,5-24H2,1-4H3/t25-/m1/s1 C27H53NO4 0 Marvin 26.1 7 2026-09-22 +84645 InChIKey SVJLJQBGUITFLI-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +84647 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-22 +84647 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h8-9,19H,5-7,10-18H2,1-4H3/b9-8-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-22 +84647 InChIKey ABVVZYXTZLEOHP-OLHLWXQYSA-N Marvin 26.1 7 2026-09-22 +84649 SMILE CCCCCCCC\C=C/CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H39NO4 0 Marvin 26.1 7 2026-09-22 +84649 InChI InChI=1S/C21H39NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h12-13,19H,5-11,14-18H2,1-4H3/b13-12-/t19-/m1/s1 C21H39NO4 0 Marvin 26.1 7 2026-09-22 +84649 InChIKey NNCBVXBBLABOCB-SYGIOELKSA-N Marvin 26.1 7 2026-09-22 +84650 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84650 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84650 InChIKey MRVDZOHJMLTLHJ-STFCKWFXSA-I Marvin 26.1 7 2026-09-22 +84651 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-22 +84651 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-22 +84651 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-22 +84654 SMILE CC(C)CCCC(C)CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C18H35NO4 0 Marvin 26.1 7 2026-09-22 +84654 InChI InChI=1S/C18H35NO4/c1-14(2)8-7-9-15(3)10-11-18(22)23-16(12-17(20)21)13-19(4,5)6/h14-16H,7-13H2,1-6H3/t15?,16-/m1/s1 C18H35NO4 0 Marvin 26.1 7 2026-09-22 +84654 InChIKey DDTDJDZHDFMZED-OEMAIJDKSA-N Marvin 26.1 7 2026-09-22 +84672 SMILE CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H10O8PR2 -1 Marvin 26.1 7 2026-09-22 +84701 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC\C=C/CCCCCCCC C40H77NO3 0 Marvin 26.1 7 2026-09-22 +84701 InChI InChI=1S/C40H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,33,35,38-39,42-43H,3-16,19-32,34,36-37H2,1-2H3,(H,41,44)/b18-17-,35-33+/t38-,39+/m0/s1 C40H77NO3 0 Marvin 26.1 7 2026-09-22 +84701 InChIKey YHMJTZZWEXBHQK-MUDOESHNSA-N Marvin 26.1 7 2026-09-22 +84716 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C40H76NO8 -1 Marvin 26.1 7 2026-09-22 +84716 InChI InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/p-1/b29-27+/t33-,34+,35+,37+,38-,39+,40+/m0/s1 C40H76NO8 -1 Marvin 26.1 7 2026-09-22 +84716 InChIKey VJLLLMIZEJJZTE-NNTBDIJYSA-M Marvin 26.1 7 2026-09-22 +84719 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C42H80NO8 -1 Marvin 26.1 7 2026-09-22 +84719 InChI InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1 C42H80NO8 -1 Marvin 26.1 7 2026-09-22 +84719 InChIKey YMYQEDCYNANIPI-DYJXBSQNSA-M Marvin 26.1 7 2026-09-22 +84720 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C42H80NO8 -1 Marvin 26.1 7 2026-09-22 +84720 InChI InChI=1S/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/p-1/b31-29+/t35-,36+,37+,39-,40-,41+,42+/m0/s1 C42H80NO8 -1 Marvin 26.1 7 2026-09-22 +84720 InChIKey YMYQEDCYNANIPI-NMJNODIHSA-M Marvin 26.1 7 2026-09-22 +84728 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +84728 InChI InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-9(21-6(2)24)18(31)33-8(4-23)12(16)27/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14-,15-,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 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InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/p-1/t33-,34+,35+,37-,38-,39+,40+/m0/s1 C40H78NO8 -1 Marvin 26.1 7 2026-09-22 +84783 InChIKey BLGKYYVFGMKTEZ-VEZWYSRTSA-M Marvin 26.1 7 2026-09-22 +84786 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC C42H78NO8P 0 Marvin 26.1 7 2026-09-22 +84786 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,25,27,40H,6-13,15,17-19,22-24,26,28-39H2,1-5H3/b16-14-,21-20-,27-25-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-22 +84786 InChIKey CNNSEHUKQJCGTE-UPPWDXJYSA-N Marvin 26.1 7 2026-09-22 +84788 SMILE C\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84788 InChI InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84788 InChIKey OUDBPEVXTMAWSG-VUJIAKIYSA-I Marvin 26.1 7 2026-09-22 +84789 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H78NO8P 0 Marvin 26.1 7 2026-09-22 +84789 InChI InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,40H,6-7,9,11-13,15,17-19,22-39H2,1-5H3/b10-8-,16-14-,21-20-/t40-/m1/s1 C42H78NO8P 0 Marvin 26.1 7 2026-09-22 +84789 InChIKey JMAYDGBZRHQJAT-QWFQJEORSA-N Marvin 26.1 7 2026-09-22 +84790 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84790 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84790 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I 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C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84793 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84793 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-22 +84813 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +84813 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +84813 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +84822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +84822 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +84822 InChIKey FORFDCPQKJHEBF-VPUSDGANSA-N Marvin 26.1 7 2026-09-22 +84824 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +84834 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-22 +84834 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-22 +84834 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +84838 SMILE CC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-22 +84838 InChI InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-22 +84838 InChIKey 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CC(C)CCCC(C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C16H31NO4 0 Marvin 26.1 7 2026-09-22 +84843 InChI InChI=1S/C16H31NO4/c1-12(2)8-7-9-13(3)16(20)21-14(10-15(18)19)11-17(4,5)6/h12-14H,7-11H2,1-6H3/t13?,14-/m1/s1 C16H31NO4 0 Marvin 26.1 7 2026-09-22 +84843 InChIKey QBYXBONNCVATNQ-ARLHGKGLSA-N Marvin 26.1 7 2026-09-22 +84847 SMILE CC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84847 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +84847 InChIKey GPXWBKWDXPBLKS-LNSOOWQSSA-I Marvin 26.1 7 2026-09-22 +84850 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +84850 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +84850 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +84866 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +84866 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +84866 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-22 +84879 SMILE N=O HNO 0 Marvin 26.1 7 2026-09-22 +84879 InChI InChI=1S/HNO/c1-2/h1H HNO 0 Marvin 26.1 7 2026-09-22 +84879 InChIKey ODUCDPQEXGNKDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84886 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-22 +84886 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-22 +84886 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-22 +84897 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-22 +84897 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-22 +84897 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84898 SMILE C\C=C\C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H19NO4 0 Marvin 26.1 7 2026-09-22 +84898 InChI InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m1/s1 C11H19NO4 0 Marvin 26.1 7 2026-09-22 +84898 InChIKey HQDBMDGXEZLSNK-VUHVRTRXSA-N Marvin 26.1 7 2026-09-22 +84900 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-22 +84900 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-22 +84900 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84904 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84904 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84904 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-22 +84912 SMILE CC(C)[C@H](N=C([O-])[C@H](C[NH3+])N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-22 +84912 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(3-13)15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-22 +84912 InChIKey BQMJFERCSPVSGR-RULNZFCNSA-K Marvin 26.1 7 2026-09-22 +84913 SMILE [NH3+]C[C@H](N=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +84913 InChI InChI=1S/C7H11N3O5/c8-1-2(7(13)14)10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +84913 InChIKey NEROFFUGAIRXGM-PZGQECOJSA-L Marvin 26.1 7 2026-09-22 +84921 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +84921 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +84921 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +84932 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-22 +84932 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-22 +84932 InChIKey XIRNKXNNONJFQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84934 SMILE CCCCCC\C=C/CCCCCCCC(=O)OCC C18H34O2 0 Marvin 26.1 7 2026-09-22 +84934 InChI InChI=1S/C18H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h9-10H,3-8,11-17H2,1-2H3/b10-9- C18H34O2 0 Marvin 26.1 7 2026-09-22 +84934 InChIKey JELGPLUONQGOHF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +84936 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC C20H40O2 0 Marvin 26.1 7 2026-09-22 +84936 InChI InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3 C20H40O2 0 Marvin 26.1 7 2026-09-22 +84936 InChIKey MVLVMROFTAUDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84940 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC C20H38O2 0 Marvin 26.1 7 2026-09-22 +84940 InChI InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11- C20H38O2 0 Marvin 26.1 7 2026-09-22 +84940 InChIKey LVGKNOAMLMIIKO-QXMHVHEDSA-N Marvin 26.1 7 2026-09-22 +84947 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +84948 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCC[*] C33H54N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +84949 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +84952 SMILE CN1[C@H]2CN3C4=C(C(COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +84952 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +84952 InChIKey SSPKMGDJOCSPSC-ALMAFIPMSA-L Marvin 26.1 7 2026-09-22 +84955 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C(C2COC([O-])=N)C(=O)C([O-])=C(C)C1=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +84955 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/p-2/t6?,7-,13-,15+/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +84955 InChIKey WXARXUKKMUUSGN-ICJNJQFQSA-L Marvin 26.1 7 2026-09-22 +84962 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-22 +84962 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1 C29H50O3 0 Marvin 26.1 7 2026-09-22 +84962 InChIKey URYLCCKXLNXSRS-XIRVVSDESA-N Marvin 26.1 7 2026-09-22 +84963 SMILE CC(CO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +84963 InChI InChI=1S/C28H48O3/c1-20(12-8-13-22(3)19-29)10-7-11-21(2)14-9-16-28(6)17-15-25-18-26(30)23(4)24(5)27(25)31-28/h18,20-22,29-30H,7-17,19H2,1-6H3/t20-,21+,22?,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +84963 InChIKey QNBPVJMQPAQXML-WQSDRKHBSA-N Marvin 26.1 7 2026-09-22 +84966 SMILE CC(C)=CC(=O)CC(=C)C=C C10H14O 0 Marvin 26.1 7 2026-09-22 +84966 InChI InChI=1S/C10H14O/c1-5-9(4)7-10(11)6-8(2)3/h5-6H,1,4,7H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +84966 InChIKey RPDIIOSMVGHNKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +84968 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +84968 InChI InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/p-3/t33-,36-,37-,38-,39-,40+,41-/m1/s1 C41H77O16P2 -3 Marvin 26.1 7 2026-09-22 +84968 InChIKey SZPQTEWIRPXBTC-LNNNXZRXSA-K Marvin 26.1 7 2026-09-22 +84969 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H74O2 0 Marvin 26.1 7 2026-09-22 +84969 InChI InChI=1S/C47H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H74O2 0 Marvin 26.1 7 2026-09-22 +84969 InChIKey XZFUGMCJZFRBKF-BDJFIEMMSA-N Marvin 26.1 7 2026-09-22 +84970 SMILE CC(C)=C[C@H](O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-22 +84970 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5-6,10-11H,1,4,7H2,2-3H3/t10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +84970 InChIKey NHMKYUHMPXBMFI-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +84973 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])O[*] C3H5O6PR2 -2 Marvin 26.1 7 2026-09-22 +84975 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-22 +84975 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-22 +84975 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-22 +84990 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5R2 -1 Marvin 26.1 7 2026-09-22 +84994 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +84994 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +84994 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-22 +84995 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-22 +84995 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-22 +84995 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-22 +84996 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84996 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +84996 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +85006 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-22 +85006 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-22 +85006 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-22 +85007 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +85007 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +85007 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-22 +85008 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +85008 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +85008 InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-22 +85014 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-22 +85014 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-22 +85014 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85027 SMILE [O-]P([O-])(=O)O[C@H]1[C@H]([*])O[C@H](COP([O-])([*])=O)[C@H]1O[*] C5H6O9P2R3 -3 Marvin 26.1 7 2026-09-22 +85033 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-22 +85033 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-22 +85033 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85035 SMILE [CH3].[Co++] CH3Co 2 Marvin 26.1 7 2026-09-22 +85035 InChI InChI=1S/CH3.Co/h1H3;/q;+2 CH3Co 2 Marvin 26.1 7 2026-09-22 +85035 InChIKey YMTZLGGIBUNCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85072 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +85072 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +85072 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-22 +85090 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85090 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-20,28-30,34-36,40,51-52H,4-7,10,13,16,21-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-,20-19+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85090 InChIKey PHIGJHMEMQBUMA-MHBLKGGESA-I Marvin 26.1 7 2026-09-22 +85091 SMILE CCCCC\C=C/C\C=C/C\C=C/CC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85091 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,18-21,28-30,34-36,40,51-52H,4-7,10,13,16-17,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,19-18+,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85091 InChIKey VEOYVBZJFWTPAJ-AKGIYQAYSA-I Marvin 26.1 7 2026-09-22 +85097 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85099 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85100 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CC[*] C26H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85101 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85108 SMILE CC\C=C/C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85108 InChI InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h5-8,16-18,22-24,28,39-40H,4,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b6-5-,8-7+/t18-,22-,23-,24+,28-/m1/s1 C29H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85108 InChIKey XMHCCMXYCWOYHF-GRQFGQEHSA-I Marvin 26.1 7 2026-09-22 +85110 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85111 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85130 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-22 +85130 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-22 +85130 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85134 SMILE CCCCCCC(CCCCCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O6P -3 Marvin 26.1 7 2026-09-22 +85134 InChI InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3 C18H34O6P -3 Marvin 26.1 7 2026-09-22 +85134 InChIKey QZULXZYUVCCXJM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +85137 SMILE CCCCCCC(C\C=C\CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-22 +85137 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9+ C18H32O6P -3 Marvin 26.1 7 2026-09-22 +85137 InChIKey UJCSYVRPPFDKQR-FMIVXFBMSA-K Marvin 26.1 7 2026-09-22 +85141 SMILE CCCCCCC(C\C=C/CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H32O6P -3 Marvin 26.1 7 2026-09-22 +85141 InChI InChI=1S/C18H35O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h9,12,17H,2-8,10-11,13-16H2,1H3,(H,19,20)(H2,21,22,23)/p-3/b12-9- C18H32O6P -3 Marvin 26.1 7 2026-09-22 +85141 InChIKey UJCSYVRPPFDKQR-XFXZXTDPSA-K Marvin 26.1 7 2026-09-22 +85150 SMILE CCCCCCC(O)C\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85150 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9- C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85150 InChIKey WBHHMMIMDMUBKC-XFXZXTDPSA-M Marvin 26.1 7 2026-09-22 +85152 SMILE CCCCCCC(O)C\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85152 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9+ C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85152 InChIKey WBHHMMIMDMUBKC-FMIVXFBMSA-M Marvin 26.1 7 2026-09-22 +85165 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O8 0 Marvin 26.1 7 2026-09-22 +85165 InChI InChI=1S/C23H38O8/c1-2-3-6-9-17(29-27)12-13-20-19(21-14-22(20)31-30-21)10-7-4-5-8-11-23(26)28-18(15-24)16-25/h4,7,12-13,17-22,24-25,27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O8 0 Marvin 26.1 7 2026-09-22 +85165 InChIKey CSMKZOGJSGGURC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-22 +85166 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-22 +85166 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21-14-22(20)30-29-21)10-7-4-5-8-11-23(27)28-18(15-24)16-25/h4,7,12-13,17-22,24-26H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,21-,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-22 +85166 InChIKey XWDRGTGPJCBPGC-PKBBWAGBSA-N Marvin 26.1 7 2026-09-22 +85171 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H]([NH3+])[C@H](O)[*] C8H21N2O5PR 1 Marvin 26.1 7 2026-09-22 +85173 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +85173 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +85173 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-22 +85174 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=NCCO)[C@@H](O)CC1=O C22H36NO5 -1 Marvin 26.1 7 2026-09-22 +85174 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-22 +85174 InChIKey KEYDJKSQFDUAGF-YIRKRNQHSA-M Marvin 26.1 7 2026-09-22 +85175 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H38NO5 -1 Marvin 26.1 7 2026-09-22 +85175 InChI InChI=1S/C22H39NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,20-,21-/m0/s1 C22H38NO5 -1 Marvin 26.1 7 2026-09-22 +85175 InChIKey XCVCLIRZZCGEMU-WMTHMIERSA-M Marvin 26.1 7 2026-09-22 +85189 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3R2 1 Marvin 26.1 7 2026-09-22 +85195 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85195 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +85195 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +85197 SMILE CCCCCCCCC(O)C(O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +85197 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +85197 InChIKey VACHUYIREGFMSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +85198 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H66NO3 -1 Marvin 26.1 7 2026-09-22 +85198 InChI InChI=1S/C38H67NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,31,33,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-30,32,34-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-,33-31+/t36-,37+/m0/s1 C38H66NO3 -1 Marvin 26.1 7 2026-09-22 +85198 InChIKey JFUBEVZVSISOGF-DNLSVOTPSA-M Marvin 26.1 7 2026-09-22 +85204 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCC\C=C/CCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +85204 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h17-18,33-34,36,38-39,41H,3-16,19-32H2,1-2H3,(H,37,40)/p-1/b18-17-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +85204 InChIKey ATGQXSBKTQANOH-UWVGARPKSA-M Marvin 26.1 7 2026-09-22 +85206 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO3 -1 Marvin 26.1 7 2026-09-22 +85206 InChI InChI=1S/C38H69NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,36-37,40-41H,3-10,12,14-16,19,21,23-25,27,29-35H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,22-20-,28-26-/t36-,37+/m0/s1 C38H68NO3 -1 Marvin 26.1 7 2026-09-22 +85206 InChIKey NXKPWQUXGKASPM-AJIQFNDCSA-M Marvin 26.1 7 2026-09-22 +85207 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C38H68NO4 -1 Marvin 26.1 7 2026-09-22 +85207 InChI InChI=1S/C38H69NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,35-36,38,40-41,43H,3-10,12,14-16,19,22-24,26,28-34H2,1-2H3,(H,39,42)/p-1/b13-11-,18-17-,21-20-,27-25-/t35-,36+,38-/m0/s1 C38H68NO4 -1 Marvin 26.1 7 2026-09-22 +85207 InChIKey MYFWOINCQDEQRM-RGSGCEEESA-M Marvin 26.1 7 2026-09-22 +85216 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8PR2 -1 Marvin 26.1 7 2026-09-22 +85217 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C39H74NO8P -2 Marvin 26.1 7 2026-09-22 +85217 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)46-35-37(41)36-48-49(44,45)47-34-33-40-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37,41H,3-16,19-36H2,1-2H3,(H,40,42)(H,44,45)/p-2/b18-17-/t37-/m1/s1 C39H74NO8P -2 Marvin 26.1 7 2026-09-22 +85217 InChIKey VSRSTHVWSWNJCC-OTMQOFQLSA-L Marvin 26.1 7 2026-09-22 +85219 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C41H78NO8P -2 Marvin 26.1 7 2026-09-22 +85219 InChI InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39,43H,3-17,19,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b20-18-/t39-/m1/s1 C41H78NO8P -2 Marvin 26.1 7 2026-09-22 +85219 InChIKey LIPZZWCCANYPKE-DJEJVYNPSA-L Marvin 26.1 7 2026-09-22 +85220 SMILE CSCC[C@@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +85220 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m1/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +85220 InChIKey XUYPXLNMDZIRQH-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 +85221 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P -2 Marvin 26.1 7 2026-09-22 +85221 InChI InChI=1S/C43H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,41,45H,3-17,19-20,22-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b21-18-/t41-/m1/s1 C43H82NO8P -2 Marvin 26.1 7 2026-09-22 +85221 InChIKey FPTSLKCBYZXNAK-JHWHEROUSA-L Marvin 26.1 7 2026-09-22 +85222 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC C41H76NO8P -2 Marvin 26.1 7 2026-09-22 +85222 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)42-35-36-49-51(46,47)50-38-39(43)37-48-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39,43H,3-16,21-38H2,1-2H3,(H,42,44)(H,46,47)/p-2/b19-17-,20-18-/t39-/m1/s1 C41H76NO8P -2 Marvin 26.1 7 2026-09-22 +85222 InChIKey UQJFAJZAVYKPEN-NYVOMTAGSA-L Marvin 26.1 7 2026-09-22 +85223 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C43H74NO8P -2 Marvin 26.1 7 2026-09-22 +85223 InChI InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)44-37-38-51-53(48,49)52-40-41(45)39-50-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,41,45H,3-10,12,14-16,20,24-26,28,30-40H2,1-2H3,(H,44,46)(H,48,49)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t41-/m1/s1 C43H74NO8P -2 Marvin 26.1 7 2026-09-22 +85223 InChIKey BDNHSOIDIOSPIQ-ZRVIQYDLSA-L Marvin 26.1 7 2026-09-22 +85225 SMILE OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O C6H12NO7PR -1 Marvin 26.1 7 2026-09-22 +85226 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-22 +85226 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-22 +85226 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-22 +85227 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-22 +85227 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-22 +85227 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-22 +85228 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H50NO7P -2 Marvin 26.1 7 2026-09-22 +85228 InChI InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h24,27-28H,2-23H2,1H3,(H,26,29)(H,30,31)/p-2/t24-/m1/s1 C25H50NO7P -2 Marvin 26.1 7 2026-09-22 +85228 InChIKey PWCYQOOJUCZCAO-XMMPIXPASA-L Marvin 26.1 7 2026-09-22 +85229 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-22 +85229 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-22 +85229 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-22 +85230 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-22 +85230 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-22 +85230 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-22 +85231 SMILE CCCCCCCC\C=C/CCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O7P -2 Marvin 26.1 7 2026-09-22 +85231 InChI InChI=1S/C41H73O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,22,24,28,30,40H,3-10,12,14-16,21,23,25-27,29,31-39H2,1-2H3,(H2,43,44,45)/p-2/b13-11-,19-17-,20-18-,24-22-,30-28-/t40-/m1/s1 C41H71O7P -2 Marvin 26.1 7 2026-09-22 +85231 InChIKey XXNDXYPDJRWJNS-WQOZCSOVSA-L Marvin 26.1 7 2026-09-22 +85232 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)OCC(O)CO)[C@@H](O)CC1=O C23H38O7 0 Marvin 26.1 7 2026-09-22 +85232 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(25)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-16-18(26)15-24/h4,7,12-13,17-21,24-27H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,18?,19+,20+,21-/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-22 +85232 InChIKey AWSHXGOINMVSGP-LJAYCTNTSA-N Marvin 26.1 7 2026-09-22 +85236 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +85236 InChI InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +85236 InChIKey VHRUMKCAEVRUBK-GODQJPCRSA-M Marvin 26.1 7 2026-09-22 +85238 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC(=O)OC(CO)CO)C=CC1=O C23H34O5 0 Marvin 26.1 7 2026-09-22 +85238 InChI InChI=1S/C23H34O5/c1-2-3-4-5-6-10-13-21-19(15-16-22(21)26)12-9-7-8-11-14-23(27)28-20(17-24)18-25/h6-7,9-10,13,15-16,19-20,24-25H,2-5,8,11-12,14,17-18H2,1H3/b9-7-,10-6+,21-13+/t19-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +85238 InChIKey JGKIBUMNHSZUSL-SLDNAQRASA-N Marvin 26.1 7 2026-09-22 +85241 SMILE CCCCCCCC(=O)OCC(O)CO C11H22O4 0 Marvin 26.1 7 2026-09-22 +85241 InChI InChI=1S/C11H22O4/c1-2-3-4-5-6-7-11(14)15-9-10(13)8-12/h10,12-13H,2-9H2,1H3 C11H22O4 0 Marvin 26.1 7 2026-09-22 +85241 InChIKey GHBFNMLVSPCDGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85250 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C27H42NO7P -2 Marvin 26.1 7 2026-09-22 +85250 InChI InChI=1S/C27H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)28-22-23-34-36(32,33)35-25-26(30)24-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,29-30H,2,5,8,11,14,17,20-25H2,1H3,(H,28,31)(H,32,33)/p-2/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t26-/m1/s1 C27H42NO7P -2 Marvin 26.1 7 2026-09-22 +85250 InChIKey YLEKZMUIJDSEKO-PAUXXPOVSA-L Marvin 26.1 7 2026-09-22 +85252 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=NCCO C24H37NO2 0 Marvin 26.1 7 2026-09-22 +85252 InChI InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h3-4,6-7,9-10,12-13,15-16,18-19,26H,2,5,8,11,14,17,20-23H2,1H3,(H,25,27)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C24H37NO2 0 Marvin 26.1 7 2026-09-22 +85252 InChIKey GEEHOLRSGZPBSM-KUBAVDMBSA-N Marvin 26.1 7 2026-09-22 +85253 SMILE CCCCCCCCCCCCCCCCCCCC(O)=NCCO C22H45NO2 0 Marvin 26.1 7 2026-09-22 +85253 InChI InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h24H,2-21H2,1H3,(H,23,25) C22H45NO2 0 Marvin 26.1 7 2026-09-22 +85253 InChIKey AUJVQJHODMISJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85261 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC C30H61NO3 0 Marvin 26.1 7 2026-09-22 +85261 InChI InChI=1S/C30H61NO3/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(33)28(27-32)31-30(34)26-24-22-20-17-12-10-8-6-4-2/h28-29,32-33H,3-27H2,1-2H3,(H,31,34)/t28-,29+/m0/s1 C30H61NO3 0 Marvin 26.1 7 2026-09-22 +85261 InChIKey UHWYQXNZIBLESO-URLMMPGGSA-N Marvin 26.1 7 2026-09-22 +85262 SMILE CCCCCCCCCCCCCC(O)=NCCO C16H33NO2 0 Marvin 26.1 7 2026-09-22 +85262 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)17-14-15-18/h18H,2-15H2,1H3,(H,17,19) C16H33NO2 0 Marvin 26.1 7 2026-09-22 +85262 InChIKey JHIXEZNTXMFXEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85263 SMILE CCCCCCCCCCCC(O)=NCCO C14H29NO2 0 Marvin 26.1 7 2026-09-22 +85263 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-14(17)15-12-13-16/h16H,2-13H2,1H3,(H,15,17) C14H29NO2 0 Marvin 26.1 7 2026-09-22 +85263 InChIKey QZXSMBBFBXPQHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85268 SMILE CCCCCCCCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85268 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h17-18,28-30,34-36,40,51-52H,4-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85268 InChIKey BSDNSNWHAZZYHM-KMYHARBQSA-I Marvin 26.1 7 2026-09-22 +85271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-22 +85271 InChI InChI=1S/C110H203N2O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)144-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)148-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)143-91(122)67-61-55-49-43-36-30-24-18-12-6)105(146-88(102(104)152-155(133,134)135)78-142-109(107(129)130)74-86(98(127)101(150-109)85(119)76-114)149-110(108(131)132)73-83(117)97(126)100(151-110)84(118)75-113)141-77-87-99(128)103(147-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(145-87)153-157(139,140)154-156(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H,139,140)(H2,133,134,135)(H2,136,137,138)/p-9/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-22 +85271 InChIKey FEIRMQZKCHCJCZ-OIPVZEHTSA-E Marvin 26.1 7 2026-09-22 +85275 SMILE CCC1=C(C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])[C@H](C)\C\4=C/C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +85275 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,34H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,29-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +85275 InChIKey XAVVMXGLKJSJDU-GQEYZBMCSA-K Marvin 26.1 7 2026-09-22 +85276 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\C1=[NH+]\C(=C/c2[nH]c(C[C@H]3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C33H36N4O6 -2 Marvin 26.1 7 2026-09-22 +85276 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,34H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7+,27-14-,29-15-/t19-,26-/m1/s1 C33H36N4O6 -2 Marvin 26.1 7 2026-09-22 +85276 InChIKey CNEWLWMGPFUJPG-JCEXRVCVSA-L Marvin 26.1 7 2026-09-22 +85277 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C61H106NO9P -2 Marvin 26.1 7 2026-09-22 +85277 InChI InChI=1S/C61H108NO9P/c1-4-7-10-13-16-19-22-25-28-29-32-33-36-39-42-45-48-51-59(63)62-54-55-69-72(66,67)70-57-58(71-61(65)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)56-68-60(64)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h16,19,25-28,30-33,39,42,58H,4-15,17-18,20-24,29,34-38,40-41,43-57H2,1-3H3,(H,62,63)(H,66,67)/p-2/b19-16-,28-25-,30-26-,31-27-,33-32-,42-39-/t58-/m1/s1 C61H106NO9P -2 Marvin 26.1 7 2026-09-22 +85277 InChIKey WDNUSSOPDWPIPF-ANDZTLMQSA-L Marvin 26.1 7 2026-09-22 +85278 SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-22 +85278 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +85278 InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-22 +85279 SMILE C[C@H](SC[C@H]([NH2+][*])C([*])=O)[C@@H]1[C@@H](C)C(=O)N\C1=C/C1=N/C(=C\c2[nH]c(C[C@H]3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +85280 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(/C=C3\NC(=O)[C@H](C)[C@H]3[C@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +85284 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H73NO3 0 Marvin 26.1 7 2026-09-22 +85284 InChI InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,31,33,36-37,40-41H,3-16,19-30,32,34-35H2,1-2H3,(H,39,42)/b18-17-,33-31+/t36-,37+/m0/s1 C38H73NO3 0 Marvin 26.1 7 2026-09-22 +85284 InChIKey VJSANVIMIYPTLW-XXGFTFAKSA-N Marvin 26.1 7 2026-09-22 +85285 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCC\C=C/CCCCCCCC C38H75NO3 0 Marvin 26.1 7 2026-09-22 +85285 InChI InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,36-37,40-41H,3-16,19-35H2,1-2H3,(H,39,42)/b18-17-/t36-,37+/m0/s1 C38H75NO3 0 Marvin 26.1 7 2026-09-22 +85285 InChIKey PULBITQLTXYVQX-FMECKOKGSA-N Marvin 26.1 7 2026-09-22 +85286 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCC\C=C/CCCCCCCC C38H74NO4 -1 Marvin 26.1 7 2026-09-22 +85286 InChI InChI=1S/C38H75NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h17-18,35-36,38,40-41,43H,3-16,19-34H2,1-2H3,(H,39,42)/p-1/b18-17-/t35-,36+,38-/m0/s1 C38H74NO4 -1 Marvin 26.1 7 2026-09-22 +85286 InChIKey UEUNBXJMEZPARB-AFKJKPLPSA-M Marvin 26.1 7 2026-09-22 +85288 SMILE CCC1=C(C)\C(NC1=O)=C\c1[nH]c(\C=C2/N=C(C[C@@H]3NC(=O)C(C)=C3[C@@H](C)SC[C@H]([NH2+][*])C([*])=O)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +85291 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H108NO9P -2 Marvin 26.1 7 2026-09-22 +85291 InChI InChI=1S/C59H110NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,56H,4-24,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b28-25-,29-26-,30-27-/t56-/m1/s1 C59H108NO9P -2 Marvin 26.1 7 2026-09-22 +85291 InChIKey FKSBBLIERCUNPB-WTZXFCJFSA-L Marvin 26.1 7 2026-09-22 +85292 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C59H110NO9P -2 Marvin 26.1 7 2026-09-22 +85292 InChI InChI=1S/C59H112NO9P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(61)60-52-53-67-70(64,65)68-55-56(69-59(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-66-58(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h26-27,29-30,56H,4-25,28,31-55H2,1-3H3,(H,60,61)(H,64,65)/p-2/b29-26-,30-27-/t56-/m1/s1 C59H110NO9P -2 Marvin 26.1 7 2026-09-22 +85292 InChIKey GNAPJEPSPJZGSJ-WJOAKYJCSA-L Marvin 26.1 7 2026-09-22 +85293 SMILE CCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-22 +85293 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-54(58)62-50-52(65-55(59)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,52H,4-23,28-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b26-24-,27-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-22 +85293 InChIKey ODIMKKAAMGFUTD-FVKUMAIZSA-L Marvin 26.1 7 2026-09-22 +85294 SMILE CCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C53H98NO9P -2 Marvin 26.1 7 2026-09-22 +85294 InChI InChI=1S/C53H100NO9P/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59)/p-2/b25-23-,26-24-/t50-/m1/s1 C53H98NO9P -2 Marvin 26.1 7 2026-09-22 +85294 InChIKey GPXQYXMZUPIJMH-XWGUCVLRSA-L Marvin 26.1 7 2026-09-22 +85295 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C49H90NO9P -2 Marvin 26.1 7 2026-09-22 +85295 InChI InChI=1S/C49H92NO9P/c1-4-7-10-13-16-18-20-22-23-25-27-29-32-35-38-41-49(53)59-46(44-56-48(52)40-37-34-31-28-26-24-21-19-17-14-11-8-5-2)45-58-60(54,55)57-43-42-50-47(51)39-36-33-30-15-12-9-6-3/h16,18,22-23,46H,4-15,17,19-21,24-45H2,1-3H3,(H,50,51)(H,54,55)/p-2/b18-16-,23-22-/t46-/m1/s1 C49H90NO9P -2 Marvin 26.1 7 2026-09-22 +85295 InChIKey CRESRYICDIWDAA-WAKCMLBPSA-L Marvin 26.1 7 2026-09-22 +85296 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H86NO9P -2 Marvin 26.1 7 2026-09-22 +85296 InChI InChI=1S/C47H88NO9P/c1-4-7-10-13-15-17-19-21-22-24-26-28-30-33-36-39-47(51)57-44(43-56-58(52,53)55-41-40-48-45(49)37-34-31-12-9-6-3)42-54-46(50)38-35-32-29-27-25-23-20-18-16-14-11-8-5-2/h15,17,21-22,44H,4-14,16,18-20,23-43H2,1-3H3,(H,48,49)(H,52,53)/p-2/b17-15-,22-21-/t44-/m1/s1 C47H86NO9P -2 Marvin 26.1 7 2026-09-22 +85296 InChIKey CWPRYKPQPOWVHW-CKEWFYKPSA-L Marvin 26.1 7 2026-09-22 +85297 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C45H82NO9P -2 Marvin 26.1 7 2026-09-22 +85297 InChI InChI=1S/C45H84NO9P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-34-37-45(49)55-42(41-54-56(50,51)53-39-38-46-43(47)35-32-9-6-3)40-52-44(48)36-33-30-28-26-24-22-19-17-15-13-11-8-5-2/h14,16,20-21,42H,4-13,15,17-19,22-41H2,1-3H3,(H,46,47)(H,50,51)/p-2/b16-14-,21-20-/t42-/m1/s1 C45H82NO9P -2 Marvin 26.1 7 2026-09-22 +85297 InChIKey YJVXUQCRPJIOON-UXSLIEDSSA-L Marvin 26.1 7 2026-09-22 +85298 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H78NO9P -2 Marvin 26.1 7 2026-09-22 +85298 InChI InChI=1S/C43H80NO9P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-43(47)53-40(39-52-54(48,49)51-37-36-44-41(45)33-6-3)38-50-42(46)34-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,40H,4-12,14,16-18,21-39H2,1-3H3,(H,44,45)(H,48,49)/p-2/b15-13-,20-19-/t40-/m1/s1 C43H78NO9P -2 Marvin 26.1 7 2026-09-22 +85298 InChIKey QJTZZBJSNNHONP-LYJZGNKWSA-L Marvin 26.1 7 2026-09-22 +85299 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-22 +85299 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-22 +85299 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85301 SMILE CCCCCCCCCC(O)=NCCO C12H25NO2 0 Marvin 26.1 7 2026-09-22 +85301 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)13-10-11-14/h14H,2-11H2,1H3,(H,13,15) C12H25NO2 0 Marvin 26.1 7 2026-09-22 +85301 InChIKey LMVSBYPDMNAXPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85302 SMILE CCCCCCCC(O)=NCCO C10H21NO2 0 Marvin 26.1 7 2026-09-22 +85302 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-10(13)11-8-9-12/h12H,2-9H2,1H3,(H,11,13) C10H21NO2 0 Marvin 26.1 7 2026-09-22 +85302 InChIKey GSILMNFJLONLCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85303 SMILE CCCCCC(O)=NCCO C8H17NO2 0 Marvin 26.1 7 2026-09-22 +85303 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-8(11)9-6-7-10/h10H,2-7H2,1H3,(H,9,11) C8H17NO2 0 Marvin 26.1 7 2026-09-22 +85303 InChIKey HVVJCLNYMSTOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85304 SMILE CCCC(O)=NCCO C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85304 InChI InChI=1S/C6H13NO2/c1-2-3-6(9)7-4-5-8/h8H,2-5H2,1H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85304 InChIKey ZWHVMTQUUANYQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85305 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1CC1=N\C(=C/c2[nH]c(CC3NC(=O)C(C=C)=C3C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +85306 SMILE CC[C@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85306 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85306 InChIKey AGPKZVBTJJNPAG-CRCLSJGQSA-N Marvin 26.1 7 2026-09-22 +85312 SMILE O[C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +85312 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +85312 InChIKey AEMOLEFTQBMNLQ-DTEWXJGMSA-M Marvin 26.1 7 2026-09-22 +85313 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +85313 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +85313 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-22 +85316 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +85316 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +85316 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-22 +85317 SMILE O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +85317 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +85317 InChIKey XECPAIJNBXCOBO-LKELSTGYSA-M Marvin 26.1 7 2026-09-22 +85329 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +85329 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +85329 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-22 +85334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCN=C([O-])CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C55H102NO9P -2 Marvin 26.1 7 2026-09-22 +85334 InChI InChI=1S/C55H104NO9P/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-55(59)65-52(50-62-54(58)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)51-64-66(60,61)63-49-48-56-53(57)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,52H,4-15,17-18,20-24,27-51H2,1-3H3,(H,56,57)(H,60,61)/p-2/b19-16-,26-25-/t52-/m1/s1 C55H102NO9P -2 Marvin 26.1 7 2026-09-22 +85334 InChIKey FYGZHQXBEOHSAS-WGAYFDSDSA-L Marvin 26.1 7 2026-09-22 +85335 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC C37H72NO8P -2 Marvin 26.1 7 2026-09-22 +85335 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)38-31-32-45-47(42,43)46-34-35(39)33-44-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,39H,3-34H2,1-2H3,(H,38,40)(H,42,43)/p-2/t35-/m1/s1 C37H72NO8P -2 Marvin 26.1 7 2026-09-22 +85335 InChIKey VXNFVSFEDKCAHO-PGUFJCEWSA-L Marvin 26.1 7 2026-09-22 +85336 SMILE O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +85336 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +85336 InChIKey XECPAIJNBXCOBO-MMPJQOAZSA-M Marvin 26.1 7 2026-09-22 +85338 SMILE CC[C@@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85338 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +85338 InChIKey AGPKZVBTJJNPAG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-22 +85339 SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +85342 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +85342 InChI InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/p-5/t17-,20-,21-,22-,23-,24+,25-/m1/s1 C25H44O19P3 -5 Marvin 26.1 7 2026-09-22 +85342 InChIKey QXHVLVSULWMTCV-DICZBTHZSA-I Marvin 26.1 7 2026-09-22 +85349 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85349 InChI InChI=1S/C50H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h11,13,17,19,22,24,28,30,37-38,42-43,47-49,56-57H,3-10,12,14-16,18,20-21,23,25-27,29,31-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/p-3/b13-11-,19-17-,24-22-,30-28-/t42-,43-,47-,48-,49-/m1/s1 C50H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85349 InChIKey MXWMCLVKMTUATQ-UMHKXKCNSA-K Marvin 26.1 7 2026-09-22 +85350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85350 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-44(53)64-40(37-61-43(52)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11,13,17-18,20,22,26,28,35-36,40-41,45-47,54-55H,3-10,12,14-16,19,21,23-25,27,29-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,18-17-,22-20-,28-26-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85350 InChIKey GMBXECXXNMMIAN-BVUIXUOUSA-K Marvin 26.1 7 2026-09-22 +85351 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85351 InChI InChI=1S/C52H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(56)65-41-44(68-48(57)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h11-14,17-20,23-26,29-32,39-40,44-45,49-51,58-59H,3-10,15-16,21-22,27-28,33-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t44-,45-,49-,50-,51-/m1/s1 C52H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85351 InChIKey LTDVFLAQFCZSPM-VWUSBWSOSA-K Marvin 26.1 7 2026-09-22 +85352 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85352 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,18,20,35-36,40-41,45-47,54-55H,3-11,13,15-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b14-12-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85352 InChIKey SNJNNEXFHIDAJU-MIHVACCRSA-K Marvin 26.1 7 2026-09-22 +85353 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85353 InChI InChI=1S/C48H87N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h18,20,35-36,40-41,45-47,54-55H,3-17,19,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H84N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85353 InChIKey BZFPCBWCAKHOFP-ABELOIHJSA-K Marvin 26.1 7 2026-09-22 +85354 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85354 InChI InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-3/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1 C52H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85354 InChIKey RNRRBCONAMXMKQ-KQXXVMTCSA-K Marvin 26.1 7 2026-09-22 +85355 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85355 InChI InChI=1S/C48H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h11-14,17-20,35-36,40-41,45-47,54-55H,3-10,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b13-11-,14-12-,19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85355 InChIKey ZANLCKMSXQYNAA-YKWHDRSBSA-K Marvin 26.1 7 2026-09-22 +85356 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85356 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h17-20,35-36,40-41,45-47,54-55H,3-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b19-17-,20-18-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +85356 InChIKey WVVFFOKRFKIBHD-RFROFZNGSA-K Marvin 26.1 7 2026-09-22 +85375 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(C)O C20H38NO6P -2 Marvin 26.1 7 2026-09-22 +85375 InChI InChI=1S/C20H40NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)19(21-18(2)22)17-27-28(24,25)26/h15-16,19-20,23H,3-14,17H2,1-2H3,(H,21,22)(H2,24,25,26)/p-2/b16-15+/t19-,20+/m0/s1 C20H38NO6P -2 Marvin 26.1 7 2026-09-22 +85375 InChIKey HWPZKJVGDYNEAW-QUDYQQOWSA-L Marvin 26.1 7 2026-09-22 +85376 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCC C26H50NO6P -2 Marvin 26.1 7 2026-09-22 +85376 InChI InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/p-2/b21-19+/t24-,25+/m0/s1 C26H50NO6P -2 Marvin 26.1 7 2026-09-22 +85376 InChIKey VSSNYUXSRXINIP-WRBRXSDHSA-L Marvin 26.1 7 2026-09-22 +85378 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)N=C(O)CCCCCCC\C=C/CCCCCCCC C36H68NO6P -2 Marvin 26.1 7 2026-09-22 +85378 InChI InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/p-2/b18-17-,31-29+/t34-,35+/m0/s1 C36H68NO6P -2 Marvin 26.1 7 2026-09-22 +85378 InChIKey HOOJDMQIUTXSPU-RHPAUOISSA-L Marvin 26.1 7 2026-09-22 +85404 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C[N+](C)(C)C C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-22 +85404 InChI InChI=1S/C28H47N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-15,17,21-23,27,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O18P3S -4 Marvin 26.1 7 2026-09-22 +85404 InChIKey QNOIWONXQXNHSB-SVHODSNWSA-J Marvin 26.1 7 2026-09-22 +85405 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +85405 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +85405 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-22 +85413 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +85413 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +85413 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +85414 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-22 +85414 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-22 +85414 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +85415 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85415 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85415 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-22 +85417 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +85417 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +85417 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-22 +85420 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +85420 InChI InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +85420 InChIKey CABXGBMKSVRWOG-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +85421 SMILE C[C@@H](CO)N=C([O-])CC[C@H]([NH3+])C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-22 +85421 InChI InChI=1S/C8H16N2O4/c1-5(4-11)10-7(12)3-2-6(9)8(13)14/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-22 +85421 InChIKey JJWXGBABENFUNJ-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +85422 SMILE C[C@H]([NH3+])CO C3H10NO 1 Marvin 26.1 7 2026-09-22 +85422 InChI InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1/t3-/m0/s1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +85422 InChIKey BKMMTJMQCTUHRP-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +85426 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-22 +85426 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-22 +85426 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85427 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCC C51H96O6 0 Marvin 26.1 7 2026-09-22 +85427 InChI InChI=1S/C51H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h19,22,48H,4-18,20-21,23-47H2,1-3H3/b22-19-/t48-/m0/s1 C51H96O6 0 Marvin 26.1 7 2026-09-22 +85427 InChIKey FEKLSEFRUGWUOS-DLOIZKPKSA-N Marvin 26.1 7 2026-09-22 +85428 SMILE O[C@H]1CCN([*])[C@@H]1C([*])=O C5H7NO2R2 0 Marvin 26.1 7 2026-09-22 +85430 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1O C28H34NO9 1 Marvin 26.1 7 2026-09-22 +85430 InChI InChI=1S/C28H33NO9/c1-5-28(36)11-18(38-19-10-16(29(3)4)23(31)12(2)37-19)21-15(27(28)35)9-14-22(26(21)34)25(33)20-13(24(14)32)7-6-8-17(20)30/h6-9,12,16,18-19,23,27,30-31,34-36H,5,10-11H2,1-4H3/p+1/t12-,16-,18-,19-,23+,27+,28+/m0/s1 C28H34NO9 1 Marvin 26.1 7 2026-09-22 +85430 InChIKey IWALHFMBCZSCRZ-SONOWFOZSA-O Marvin 26.1 7 2026-09-22 +85433 SMILE [NH3+][C@@H](CCC([O-])=NO)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +85433 InChI InChI=1S/C5H10N2O4/c6-3(5(9)10)1-2-4(8)7-11/h3,11H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +85433 InChIKey YVGZXTQJQNXIAU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +85440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +85445 SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N1 C10H11N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +85448 SMILE COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C11H13N5O6PR2 -1 Marvin 26.1 7 2026-09-22 +85452 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O[*])[C@@H](COP([O-])([*])=O)O1 C9H11N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +85454 SMILE CC1=CN([C@H]2C[C@H](O[*])[C@@H](COP([O-])([*])=O)O2)C(=O)N=C1N C10H13N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +85468 SMILE CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +85468 InChI InChI=1S/C25H48O16P2/c1-3-5-7-9-11-13-18(26)37-15-17(39-19(27)14-12-10-8-6-4-2)16-38-43(35,36)41-25-22(30)20(28)24(21(29)23(25)31)40-42(32,33)34/h17,20-25,28-31H,3-16H2,1-2H3,(H,35,36)(H2,32,33,34)/p-3/t17-,20-,21+,22-,23-,24+,25+/m1/s1 C25H45O16P2 -3 Marvin 26.1 7 2026-09-22 +85468 InChIKey SNIQYSSXZJPPEL-LKTRINTESA-K Marvin 26.1 7 2026-09-22 +85471 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=NC12C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C2NC(=CC4=[NH+]C(=C3)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)C(CC([O-])=O)=C2CCC([O-])=O)=N1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +85471 InChI InChI=1S/C44H50N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15-17,20,23-24,45H,5-14,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +85471 InChIKey ZBRLQAAXGLLNEL-AJSUAYSOSA-H Marvin 26.1 7 2026-09-22 +85474 SMILE CCCCCCCCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O4 0 Marvin 26.1 7 2026-09-22 +85474 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(19)12-17-13-16(20)14-18(21)22-17/h13-15,19-20H,2-12H2,1H3 C18H30O4 0 Marvin 26.1 7 2026-09-22 +85474 InChIKey ICCRUNGFVSMBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85475 SMILE CCCCCCC(O)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C22H38O4 0 Marvin 26.1 7 2026-09-22 +85475 InChI InChI=1S/C22H38O4/c1-2-3-4-11-14-19(23)15-12-9-7-5-6-8-10-13-16-21-17-20(24)18-22(25)26-21/h17-19,23-24H,2-16H2,1H3 C22H38O4 0 Marvin 26.1 7 2026-09-22 +85475 InChIKey FXHJVZHVWWRDAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85477 SMILE OCCCCCCCCCCCCCCCC1=CC(O)=CC(=O)O1 C20H34O4 0 Marvin 26.1 7 2026-09-22 +85477 InChI InChI=1S/C20H34O4/c21-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-16-18(22)17-20(23)24-19/h16-17,21-22H,1-15H2 C20H34O4 0 Marvin 26.1 7 2026-09-22 +85477 InChIKey UWPPNOFBMOEQQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85479 SMILE OC1=CC(=O)OC(CCCCCCCC=C)=C1 C14H20O3 0 Marvin 26.1 7 2026-09-22 +85479 InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-9-13-10-12(15)11-14(16)17-13/h2,10-11,15H,1,3-9H2 C14H20O3 0 Marvin 26.1 7 2026-09-22 +85479 InChIKey XLSXODSZWDBYLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85481 SMILE OCCCCCCCCCCCCCCC1=CC(O)=CC(=O)O1 C19H32O4 0 Marvin 26.1 7 2026-09-22 +85481 InChI InChI=1S/C19H32O4/c20-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-15-17(21)16-19(22)23-18/h15-16,20-21H,1-14H2 C19H32O4 0 Marvin 26.1 7 2026-09-22 +85481 InChIKey XQYXHPDYWOHVHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85482 SMILE CCCCCCCCCCCCCCC(C)C1=CC(O)=CC(=O)O1 C21H36O3 0 Marvin 26.1 7 2026-09-22 +85482 InChI InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)20-16-19(22)17-21(23)24-20/h16-18,22H,3-15H2,1-2H3 C21H36O3 0 Marvin 26.1 7 2026-09-22 +85482 InChIKey KUYGLUMCPODHIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85483 SMILE CCCCCCCCC(C)CC1=CC(O)=CC(=O)O1 C16H26O3 0 Marvin 26.1 7 2026-09-22 +85483 InChI InChI=1S/C16H26O3/c1-3-4-5-6-7-8-9-13(2)10-15-11-14(17)12-16(18)19-15/h11-13,17H,3-10H2,1-2H3 C16H26O3 0 Marvin 26.1 7 2026-09-22 +85483 InChIKey KVHQKDOXKYEICJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85484 SMILE CCCCCCC(C)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C23H40O3 0 Marvin 26.1 7 2026-09-22 +85484 InChI InChI=1S/C23H40O3/c1-3-4-5-12-15-20(2)16-13-10-8-6-7-9-11-14-17-22-18-21(24)19-23(25)26-22/h18-20,24H,3-17H2,1-2H3 C23H40O3 0 Marvin 26.1 7 2026-09-22 +85484 InChIKey WVONRTGTBIMNAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85485 SMILE CC(C)CCCCCCCCCCC1=CC(O)=CC(=O)O1 C18H30O3 0 Marvin 26.1 7 2026-09-22 +85485 InChI InChI=1S/C18H30O3/c1-15(2)11-9-7-5-3-4-6-8-10-12-17-13-16(19)14-18(20)21-17/h13-15,19H,3-12H2,1-2H3 C18H30O3 0 Marvin 26.1 7 2026-09-22 +85485 InChIKey ZQTOEYIVWCCNSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85488 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +85488 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +85488 InChIKey XJHXLMVKYIVZTE-LOALFDMRSA-J Marvin 26.1 7 2026-09-22 +85489 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85490 SMILE CCCCCCC(O)CCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C24H40O5 0 Marvin 26.1 7 2026-09-22 +85490 InChI InChI=1S/C24H40O5/c1-2-3-4-11-14-20(25)15-12-9-7-5-6-8-10-13-16-21(26)17-23-18-22(27)19-24(28)29-23/h18-20,25,27H,2-17H2,1H3 C24H40O5 0 Marvin 26.1 7 2026-09-22 +85490 InChIKey GSIGBTWKKXKRKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85491 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +85491 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57-,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +85491 InChIKey MYPYJXKWCTUITO-UNZADAAQSA-H Marvin 26.1 7 2026-09-22 +85492 SMILE OCCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C22H36O5 0 Marvin 26.1 7 2026-09-22 +85492 InChI InChI=1S/C22H36O5/c23-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19(24)16-21-17-20(25)18-22(26)27-21/h17-18,23,25H,1-16H2 C22H36O5 0 Marvin 26.1 7 2026-09-22 +85492 InChIKey DYSSQVXLNGGFFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85493 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C[*] C26H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +85494 SMILE OC1=CC(=O)OC(CC(=O)CCCCCCCC=C)=C1 C16H22O4 0 Marvin 26.1 7 2026-09-22 +85494 InChI InChI=1S/C16H22O4/c1-2-3-4-5-6-7-8-9-13(17)10-15-11-14(18)12-16(19)20-15/h2,11-12,18H,1,3-10H2 C16H22O4 0 Marvin 26.1 7 2026-09-22 +85494 InChIKey YMYRTIQKNKALOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85495 SMILE OCCCCCCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C21H34O5 0 Marvin 26.1 7 2026-09-22 +85495 InChI InChI=1S/C21H34O5/c22-14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(23)15-20-16-19(24)17-21(25)26-20/h16-17,22,24H,1-15H2 C21H34O5 0 Marvin 26.1 7 2026-09-22 +85495 InChIKey OUZOXXPHNGORMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85496 SMILE CCCCCCCCCCCCCCC(C)C(=O)CC1=CC(O)=CC(=O)O1 C23H38O4 0 Marvin 26.1 7 2026-09-22 +85496 InChI InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(2)22(25)18-21-16-20(24)17-23(26)27-21/h16-17,19,24H,3-15,18H2,1-2H3 C23H38O4 0 Marvin 26.1 7 2026-09-22 +85496 InChIKey WBZAEPOSDJKROT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85497 SMILE CCCCCCCCC(C)CC(=O)CC1=CC(O)=CC(=O)O1 C18H28O4 0 Marvin 26.1 7 2026-09-22 +85497 InChI InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-14(2)10-15(19)11-17-12-16(20)13-18(21)22-17/h12-14,20H,3-11H2,1-2H3 C18H28O4 0 Marvin 26.1 7 2026-09-22 +85497 InChIKey AGPYWZSEQMBMKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85498 SMILE CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C25H42O4 0 Marvin 26.1 7 2026-09-22 +85498 InChI InChI=1S/C25H42O4/c1-3-4-5-12-15-21(2)16-13-10-8-6-7-9-11-14-17-22(26)18-24-19-23(27)20-25(28)29-24/h19-21,27H,3-18H2,1-2H3 C25H42O4 0 Marvin 26.1 7 2026-09-22 +85498 InChIKey GYNSQXCBPSRCAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85499 SMILE CC(C)CCCCCCCCCCC(=O)CC1=CC(O)=CC(=O)O1 C20H32O4 0 Marvin 26.1 7 2026-09-22 +85499 InChI InChI=1S/C20H32O4/c1-16(2)11-9-7-5-3-4-6-8-10-12-17(21)13-19-14-18(22)15-20(23)24-19/h14-16,22H,3-13H2,1-2H3 C20H32O4 0 Marvin 26.1 7 2026-09-22 +85499 InChIKey PUYXSOZDOLDUCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85501 SMILE OC[C@H]1O[C@@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C10H17N2O7R2 1 Marvin 26.1 7 2026-09-22 +85533 SMILE C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +85533 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +85533 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +85534 SMILE C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +85534 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +85534 InChIKey MUNWAHDYFVYIKH-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +85538 SMILE [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +85538 InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +85538 InChIKey WGZZDRVKIXVYEI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 +85547 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +85547 InChI InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +85547 InChIKey LADHGLGIICSZTL-ISEMAQJJSA-I Marvin 26.1 7 2026-09-22 +85548 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +85548 InChI InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +85548 InChIKey BTANWBCJTFWTDB-ISEMAQJJSA-I Marvin 26.1 7 2026-09-22 +85549 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +85549 InChI InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +85549 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-22 +85550 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +85550 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +85550 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-22 +85551 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-22 +85551 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 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InChI=1S/C30H45N5O4/c1-18(10-13-30(5)19(2)8-9-20-21(30)7-6-12-29(20,3)4)11-14-34-16-33-27-23(26(34)31)32-17-35(27)28-25(38)24(37)22(15-36)39-28/h9,11,16-17,19,21-22,24-25,28,31,36-38H,6-8,10,12-15H2,1-5H3/p+1/b18-11+/t19-,21+,22+,24+,25+,28+,30+/m0/s1 C30H46N5O4 1 Marvin 26.1 7 2026-09-22 +85603 InChIKey QPSHCYXDFVVWPO-WAHYGVONSA-O Marvin 26.1 7 2026-09-22 +85606 SMILE CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +85606 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +85606 InChIKey JQZPXWYLEQDBGH-INEUFUBQSA-L Marvin 26.1 7 2026-09-22 +85621 SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2R2 0 Marvin 26.1 7 2026-09-22 +85635 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85635 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85635 InChIKey ATRNZOYKSNPPBF-CYBMUJFWSA-M Marvin 26.1 7 2026-09-22 +85636 SMILE CCCCCCCCCCCC[C@@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85636 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85636 InChIKey JYZJYKOZGGEXSX-CYBMUJFWSA-M Marvin 26.1 7 2026-09-22 +85637 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85637 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +85637 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +85638 SMILE OC(=O)C[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +85640 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85640 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85640 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-22 +85643 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([*])=O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O C18H21N4O16P2R -2 Marvin 26.1 7 2026-09-22 +85644 SMILE [O-]P([*])(=O)OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O10P2R -2 Marvin 26.1 7 2026-09-22 +85650 SMILE CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85650 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85650 InChIKey DPUUFYYTSHLORL-WXGQEAQZSA-I Marvin 26.1 7 2026-09-22 +85651 SMILE CCCCCC\C=C\CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85651 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,15-16,26-28,32-34,38,49-50H,4-8,11-14,17-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,16-15-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85651 InChIKey VTJGGNDOWCBWNL-KYUZCJPVSA-I Marvin 26.1 7 2026-09-22 +85652 SMILE CCCCCC\C=C\CCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85652 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,14-15,26-28,32-34,38,49-50H,4-8,11-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85652 InChIKey CCXRORMFBWAKRG-ZUEKQOMQSA-I Marvin 26.1 7 2026-09-22 +85655 SMILE CCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85655 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h8-9,17-19,23-25,29,40-41H,4-7,10-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85655 InChIKey VCVDAYMNOMYZHZ-KZKUDURGSA-I Marvin 26.1 7 2026-09-22 +85674 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-22 +85674 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-22 +85674 InChIKey CNWPIIOQKZNXBB-VCVMUKOKSA-M Marvin 26.1 7 2026-09-22 +85676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccccc1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85676 InChI InChI=1S/C30H44N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-7,16-17,19,23-25,29,40-41H,8-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85676 InChIKey HYSDRCZPYSOWME-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +85679 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H80NO8P 0 Marvin 26.1 7 2026-09-22 +85679 InChI InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,40,43H,4-17,22-39H2,1-3H3,(H,46,47)/b20-18-,21-19-/t40-/m1/s1 C42H80NO8P 0 Marvin 26.1 7 2026-09-22 +85679 InChIKey LPXFOQGBESUDAX-NLEYBKGJSA-N Marvin 26.1 7 2026-09-22 +85680 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-22 +85680 InChI InChI=1S/C43H82NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41H,5-18,23-40H2,1-4H3,(H,47,48)/b21-19-,22-20-/t41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-22 +85680 InChIKey XHPZRQBHFOVLEJ-UNUIOPIBSA-N Marvin 26.1 7 2026-09-22 +85778 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +85778 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +85778 InChIKey CZDKQKOAHAICSF-JSAMMMMSSA-N Marvin 26.1 7 2026-09-22 +85779 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +85779 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)18-9-10-19-24-20(11-13-26(18,19)4)27(5)14-12-22(28)25(30)21(27)15-23(24)29/h15-20,22-25,28-30H,6-14H2,1-5H3/t17-,18-,19+,20+,22+,23-,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +85779 InChIKey NEITZYUKMAAGFE-DNPWHXEXSA-N Marvin 26.1 7 2026-09-22 +85785 SMILE Nc1c(Cl)cccc1-c1cc[nH]c1 C10H9ClN2 0 Marvin 26.1 7 2026-09-22 +85785 InChI InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C10H9ClN2 0 Marvin 26.1 7 2026-09-22 +85785 InChIKey VLWKKIHFPGKVHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85786 SMILE Nc1c(Cl)cccc1-c1c[nH]cc1Cl C10H8Cl2N2 0 Marvin 26.1 7 2026-09-22 +85786 InChI InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2 C10H8Cl2N2 0 Marvin 26.1 7 2026-09-22 +85786 InChIKey RWAXAHFFXZKMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85787 SMILE CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C31H58O5 0 Marvin 26.1 7 2026-09-22 +85787 InChI InChI=1S/C31H58O5/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-26-31(34)36-29(27-32)28-35-30(33)25-23-21-19-10-8-6-4-2/h14-15,29,32H,3-13,16-28H2,1-2H3/b15-14- C31H58O5 0 Marvin 26.1 7 2026-09-22 +85787 InChIKey DEHVGTRXTOJYNV-PFONDFGASA-N Marvin 26.1 7 2026-09-22 +85809 SMILE C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O3 0 Marvin 26.1 7 2026-09-22 +85809 InChI InChI=1S/C19H32O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17-,18+,19-/m0/s1 C19H32O3 0 Marvin 26.1 7 2026-09-22 +85809 InChIKey OFAZPSYXUKIJIK-JGRZZSDMSA-N Marvin 26.1 7 2026-09-22 +85810 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C C19H30O3 0 Marvin 26.1 7 2026-09-22 +85810 InChI InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-17,20-22H,3-9H2,1-2H3/t12-,13-,14-,15+,16-,17-,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +85810 InChIKey OEVZKEVBDIDVOI-FMKNUBLKSA-N Marvin 26.1 7 2026-09-22 +85816 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C[C@H]1C[C@@H](O)CC[C@]31C C19H30O3 0 Marvin 26.1 7 2026-09-22 +85816 InChI InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +85816 InChIKey VFPMCLQMAUVEHD-KMQZSKAMSA-N Marvin 26.1 7 2026-09-22 +8588 SMILE C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C51H84O22 0 Marvin 26.1 7 2026-09-22 +8588 InChI InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 C51H84O22 0 Marvin 26.1 7 2026-09-22 +8588 InChIKey LVTJOONKWUXEFR-UEZXSUPNSA-N Marvin 26.1 7 2026-09-22 +85895 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-22 +85895 InChI InChI=1S/C7H9N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H2-,8,9,10,11,12)/q-1 C7H9N4O -1 Marvin 26.1 7 2026-09-22 +85895 InChIKey ROONIIHRPLCJLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +85899 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-22 +85899 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +85899 InChIKey QWVWXRKHAXWWSV-QGVNFLHTSA-N Marvin 26.1 7 2026-09-22 +85906 SMILE COc1ccc(cc1)[C@H]1[C@H](O)Oc2cc(O)ccc2C1=O C16H14O5 0 Marvin 26.1 7 2026-09-22 +85906 InChI InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3/t14-,16-/m1/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +85906 InChIKey PKQQPELXMZRYJY-GDBMZVCRSA-N Marvin 26.1 7 2026-09-22 +85908 SMILE Cc1[nH]c2ccccc2c1C[C@H]([NH3+])C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +85908 InChI InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +85908 InChIKey BXJSOEWOQDVGJW-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +85914 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85914 InChI InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85914 InChIKey JDKLSTJMXDRYAJ-PCRJDALTSA-I Marvin 26.1 7 2026-09-22 +85919 SMILE CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +85926 SMILE C\C=C/CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85926 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85926 InChIKey HIHIIKWURVKNRP-CTCHSOFBSA-I Marvin 26.1 7 2026-09-22 +85927 SMILE C\C=C\CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85927 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4-5,24-26,30-32,36,47-48H,6-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b5-4+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +85927 InChIKey HIHIIKWURVKNRP-JVUDVJARSA-I Marvin 26.1 7 2026-09-22 +85936 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-22 +85936 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-22 +85936 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-22 +85951 SMILE CCCCCCCCC\C=C/CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4R 0 Marvin 26.1 7 2026-09-22 +85953 SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3R 0 Marvin 26.1 7 2026-09-22 +85958 SMILE CO[C@@H]1[C@H](O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O17P3R -1 Marvin 26.1 7 2026-09-22 +85959 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](O[*])[C@H]1OC C23H30N10O17P3R -2 Marvin 26.1 7 2026-09-22 +85985 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-22 +85985 InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-22 +85985 InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-22 +85986 SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-22 +85986 InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-22 +85986 InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-22 +85987 SMILE OC[C@@H](O)[C@H]1O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +85987 InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +85987 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-22 +86013 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C(O)C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +86013 InChI InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12-,13-,14-,16?,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +86013 InChIKey ZOIPFFUVGMVQGE-GBMNOFRWSA-N Marvin 26.1 7 2026-09-22 +86014 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +86014 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +86014 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-22 +86016 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-22 +86016 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-22 +86016 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-22 +86018 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86018 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86018 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-22 +86019 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOR2S 1 Marvin 26.1 7 2026-09-22 +86020 SMILE CC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86020 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-22,26,28-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t26-,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86020 InChIKey UCGYLLKGKGOQIG-ALDOYEBZSA-I Marvin 26.1 7 2026-09-22 +86021 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOR2S 1 Marvin 26.1 7 2026-09-22 +86028 SMILE C[C@H](C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +86028 InChI InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43?/m1/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +86028 InChIKey UDFHRLPTSACVPG-NSEVOGSXSA-I Marvin 26.1 7 2026-09-22 +86037 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86037 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6-7,11,23-25,27-32,36-38,42,53,56-57H,8-10,12-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86037 InChIKey RHXDIMAKWNDUBA-FIKMKWAUSA-I Marvin 26.1 7 2026-09-22 +86040 SMILE CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86040 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17?,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86040 InChIKey ATVGTMKWKDUCMS-UGRYODIPSA-I Marvin 26.1 7 2026-09-22 +86041 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86041 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86041 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-22 +86042 SMILE CCCCCCCCCCCCCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86042 InChI InChI=1S/C38H66N7O18P3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-26(46)25(2)37(51)67-20-19-40-28(47)17-18-41-35(50)32(49)38(3,4)22-60-66(57,58)63-65(55,56)59-21-27-31(62-64(52,53)54)30(48)36(61-27)45-24-44-29-33(39)42-23-43-34(29)45/h23-25,27,30-32,36,48-49H,5-22H2,1-4H3,(H,40,47)(H,41,50)(H,55,56)(H,57,58)(H2,39,42,43)(H2,52,53,54)/p-5/t25?,27-,30-,31-,32+,36-/m1/s1 C38H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86042 InChIKey WUWKXNAGPVGNAF-PDKNGGRYSA-I Marvin 26.1 7 2026-09-22 +86044 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86044 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86044 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-22 +86046 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +86046 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +86046 InChIKey VLHZUYUOEGBBJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +86048 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9PR 0 Marvin 26.1 7 2026-09-22 +86055 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-22 +86055 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +86055 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +86062 SMILE CC(C)c1ccc2c(CC[C@H]3C(C)(C)CCC[C@]23C)c1 C20H30 0 Marvin 26.1 7 2026-09-22 +86062 InChI InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1 C20H30 0 Marvin 26.1 7 2026-09-22 +86062 InChIKey QUUCYKKMFLJLFS-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +86074 SMILE C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +86074 InChI InChI=1S/C27H46O3/c1-17(6-11-24(29)25(2,3)30)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +86074 InChIKey OFNJCHBCBBSWHW-XVYZBDJZSA-N Marvin 26.1 7 2026-09-22 +86087 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +86087 InChI InChI=1S/C27H46O3/c1-16(2)23(28)11-6-17(3)19-9-10-20-18-7-8-22-25(30)24(29)13-15-27(22,5)21(18)12-14-26(19,20)4/h8,16-21,23-25,28-30H,6-7,9-15H2,1-5H3/t17-,18+,19-,20+,21+,23+,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +86087 InChIKey IWXJGKGAPXGSCN-GCUSXLOISA-N Marvin 26.1 7 2026-09-22 +86089 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +86089 InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +86089 InChIKey MZWGYEJOZNRLQE-KXQOOQHDSA-N Marvin 26.1 7 2026-09-22 +86094 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +86094 InChI InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,38H,6-13,15,17-18,21-37H2,1-5H3/b16-14-,20-19-/t38-/m1/s1 C40H76NO8P 0 Marvin 26.1 7 2026-09-22 +86094 InChIKey IWXJKHSPEQSQMD-GMGFYYQASA-N Marvin 26.1 7 2026-09-22 +86095 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H74NO8P 0 Marvin 26.1 7 2026-09-22 +86095 InChI InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h8,10,14,16,19-20,38H,6-7,9,11-13,15,17-18,21-37H2,1-5H3/b10-8-,16-14-,20-19-/t38-/m1/s1 C40H74NO8P 0 Marvin 26.1 7 2026-09-22 +86095 InChIKey AGQKQQAJRFTOGL-XPTMXNASSA-N Marvin 26.1 7 2026-09-22 +86096 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H44O2 0 Marvin 26.1 7 2026-09-22 +86096 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h8,17-19,21-25,29H,5-7,9-16H2,1-4H3/t18-,19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +86096 InChIKey JUGXQEJPWDYOJV-YSQMORBQSA-N Marvin 26.1 7 2026-09-22 +86098 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-22 +86098 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-22 +86098 InChIKey WVXOMPRLWLXFAP-KQOPCUSDSA-M Marvin 26.1 7 2026-09-22 +86102 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +86102 InChI InChI=1S/C42H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,27,29,40H,6-13,15,17-18,21,24-26,28,30-39H2,1-5H3/b16-14-,20-19-,23-22-,29-27-/t40-/m1/s1 C42H76NO8P 0 Marvin 26.1 7 2026-09-22 +86102 InChIKey SRQSAJRUMDQMMS-NLDJLLEISA-N Marvin 26.1 7 2026-09-22 +86110 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +86113 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +86113 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,17-22,24-25,28-30H,5-8,10-16H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +86113 InChIKey IDLRVFXWSUWMHI-KUYJPBLDSA-N Marvin 26.1 7 2026-09-22 +86115 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H44O3 0 Marvin 26.1 7 2026-09-22 +86115 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)20-10-11-21-19-8-9-23-25(30)24(29)13-15-27(23,4)22(19)12-14-26(20,21)3/h9,16-22,24-25,29-30H,5-8,10-15H2,1-4H3/t17-,18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +86115 InChIKey MHAIQEGJDLCDNU-KUYJPBLDSA-N Marvin 26.1 7 2026-09-22 +86116 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O4 -1 Marvin 26.1 7 2026-09-22 +86116 InChI InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)19-10-11-20-18-8-9-22-24(29)23(28)13-15-27(22,4)21(18)12-14-26(19,20)3/h9,16-21,23-24,28-29H,5-8,10-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20+,21+,23+,24-,26-,27-/m1/s1 C27H43O4 -1 Marvin 26.1 7 2026-09-22 +86116 InChIKey YKGKKDOYGJEANO-ZOQSZFPJSA-M Marvin 26.1 7 2026-09-22 +86119 SMILE 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InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,31,33,42H,6-7,9,11-13,15,17-18,21,24,26,28-30,32,34-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,33-31-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-22 +86162 InChIKey HAIPHKFLSXSDAN-BLOCXYQCSA-N Marvin 26.1 7 2026-09-22 +86165 SMILE C[C@@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +86165 InChI InChI=1S/C27H46O3/c1-17(5-10-25(30)18(2)16-28)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-25,28-30H,5,7-16H2,1-4H3/t17-,18+,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +86165 InChIKey XMULUVSUDUCTFU-QDKHZERXSA-N Marvin 26.1 7 2026-09-22 +86226 SMILE 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CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +86236 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +86236 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-22 +86258 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)N1C=CC([O-])=NC1=O C9H9N2O6 -1 Marvin 26.1 7 2026-09-22 +86258 InChI InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H9N2O6 -1 Marvin 26.1 7 2026-09-22 +86258 InChIKey FCMSQGXJQIDTCO-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +86265 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C[*] C20H40NO3R 0 Marvin 26.1 7 2026-09-22 +86266 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*] C20H40NO4R 0 Marvin 26.1 7 2026-09-22 +86274 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)[C@H](O)[*] C20H40NO5R 0 Marvin 26.1 7 2026-09-22 +86275 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC(=O)C[*] C20H40NO4R 0 Marvin 26.1 7 2026-09-22 +86294 SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H32NO3R 0 Marvin 26.1 7 2026-09-22 +86298 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C C20H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +86299 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC#C C20H32N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8630 SMILE COc1cc(OC)cc(\C=C\c2ccc(O)cc2)c1 C16H16O3 0 Marvin 26.1 7 2026-09-22 +8630 InChI InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+ C16H16O3 0 Marvin 26.1 7 2026-09-22 +8630 InChIKey VLEUZFDZJKSGMX-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +86315 SMILE CS[*] CH3RS 0 Marvin 26.1 7 2026-09-22 +86319 SMILE C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C28H44O2 0 Marvin 26.1 7 2026-09-22 +86319 InChI InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,28-/m1/s1 C28H44O2 0 Marvin 26.1 7 2026-09-22 +86319 InChIKey KJKIIUAXZGLUND-ICCVIKJNSA-N Marvin 26.1 7 2026-09-22 +86320 SMILE C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C28H44O3 0 Marvin 26.1 7 2026-09-22 +86320 InChI InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h9-12,18-19,23-26,29-31H,3,7-8,13-17H2,1-2,4-6H3/b10-9+,21-11+,22-12-/t18-,19+,23-,24-,25+,26+,28-/m1/s1 C28H44O3 0 Marvin 26.1 7 2026-09-22 +86320 InChIKey ZGLHBRQAEXKACO-XJRQOBMKSA-N Marvin 26.1 7 2026-09-22 +86339 SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +86340 SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +86377 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-22 +86377 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17-,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +86377 InChIKey NVKAWKQGWWIWPM-BNFYIPGJSA-N Marvin 26.1 7 2026-09-22 +86381 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O4 0 Marvin 26.1 7 2026-09-22 +86381 InChI InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16-,17+,19-,20+,21+/m1/s1 C21H32O4 0 Marvin 26.1 7 2026-09-22 +86381 InChIKey CTTOFMJLOGMZRN-BBWLNIHDSA-N Marvin 26.1 7 2026-09-22 +86384 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O3 0 Marvin 26.1 7 2026-09-22 +86384 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +86384 InChIKey USPYDUPOCUYHQL-VEVMSBRDSA-N Marvin 26.1 7 2026-09-22 +86386 SMILE [O-]C(=O)CCS C3H5O2S -1 Marvin 26.1 7 2026-09-22 +86386 InChI InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-22 +86386 InChIKey DKIDEFUBRARXTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +86389 SMILE C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H30O5 0 Marvin 26.1 7 2026-09-22 +86389 InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +86389 InChIKey IIBOWSHDTFRYKU-HLQMJBJHSA-N Marvin 26.1 7 2026-09-22 +86399 SMILE C[C@@H]1C[C@@H](O)CC(C)(C)C1=O C9H16O2 0 Marvin 26.1 7 2026-09-22 +86399 InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O2 0 Marvin 26.1 7 2026-09-22 +86399 InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-22 +86400 SMILE C[C@@H]1CC(=O)CC(C)(C)C1=O C9H14O2 0 Marvin 26.1 7 2026-09-22 +86400 InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 C9H14O2 0 Marvin 26.1 7 2026-09-22 +86400 InChIKey HVHHZSFNAYSPSA-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +86401 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +86401 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +86401 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +86412 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86412 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86412 InChIKey VVQGMUPGBRZRFY-ABDXREKHSA-I Marvin 26.1 7 2026-09-22 +86414 SMILE C[C@H](CCC=C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86414 InChI InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +86414 InChIKey GPXOWXUADRQDFI-MVJCTYHBSA-I Marvin 26.1 7 2026-09-22 +86435 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +86435 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +86435 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +86458 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +86458 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +86458 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +86460 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OC(=O)CCCC[C@@H]1CCSS1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-22 +86460 InChI InChI=1S/C18H25N5O9PS2/c19-18-21-15-12(16(27)22-18)20-8-23(15)17-14(26)13(25)10(31-17)7-30-33(28,29)32-11(24)4-2-1-3-9-5-6-34-35-9/h8-10,13-14,17,25-26H,1-7H2,(H3-,19,21,22,27,28,29)/q-1/p-1/t9-,10-,13-,14-,17-/m1/s1 C18H24N5O9PS2 -2 Marvin 26.1 7 2026-09-22 +86460 InChIKey CCNPAVDFBKOGSV-GDHWZLSQSA-M Marvin 26.1 7 2026-09-22 +86464 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +86500 SMILE CCCCCCCCCCCCCC([O-])=NCC([O-])=O C16H29NO3 -2 Marvin 26.1 7 2026-09-22 +86500 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)/p-2 C16H29NO3 -2 Marvin 26.1 7 2026-09-22 +86500 InChIKey DYUGTPXLDJQBRB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +86520 SMILE CCCCCCCCCCCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86520 InChI InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t24-,25-,28-,29-,30+,34-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86520 InChIKey KJEFZXSIQKASDI-MOTPQXBDSA-I Marvin 26.1 7 2026-09-22 +86521 SMILE CCCCCCCCCCCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86521 InChI 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InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-22 +86570 InChIKey QYIXCDOBOSTCEI-QCYZZNICSA-N Marvin 26.1 7 2026-09-22 +86963 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-22 +86963 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-22 +86963 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +86982 SMILE CC(C)CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86982 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86982 InChIKey GPXWBKWDXPBLKS-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +86983 SMILE CC(C)CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86983 InChI InChI=1S/C30H52N7O17P3S/c1-17(2)7-6-8-18(3)29(42)58-12-11-32-20(38)9-10-33-27(41)24(40)30(4,5)14-51-57(48,49)54-56(46,47)50-13-19-23(53-55(43,44)45)22(39)28(52-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,39-40H,6-14H2,1-5H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18-,19+,22+,23+,24-,28+/m0/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +86983 InChIKey GPXWBKWDXPBLKS-WDMCVEARSA-I Marvin 26.1 7 2026-09-22 +86994 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-22 +86994 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-22 +86994 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +86999 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5R2 0 Marvin 26.1 7 2026-09-22 +87000 SMILE CCCCCCCC\C=C/CCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5R2 0 Marvin 26.1 7 2026-09-22 +87002 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5R2 0 Marvin 26.1 7 2026-09-22 +87003 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5R2 0 Marvin 26.1 7 2026-09-22 +87007 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5R2 0 Marvin 26.1 7 2026-09-22 +87008 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5R2 0 Marvin 26.1 7 2026-09-22 +87010 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5R2 0 Marvin 26.1 7 2026-09-22 +87017 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5R2 0 Marvin 26.1 7 2026-09-22 +87023 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5R2 0 Marvin 26.1 7 2026-09-22 +87024 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5R2 0 Marvin 26.1 7 2026-09-22 +87033 SMILE CCCCCCCCC\C(C)=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C20H36NO3R 0 Marvin 26.1 7 2026-09-22 +87044 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-22 +87044 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +87044 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-22 +87045 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-22 +87045 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +87045 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +87046 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +87046 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +87046 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +87047 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-22 +87047 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +87047 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-22 +87048 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-22 +87048 InChI InChI=1S/C110H208N2O26P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-98(117)130-91(78-71-64-57-50-39-32-25-18-11-4)85-96(115)111-103-107(135-101(120)84-90(114)77-70-63-56-49-38-31-24-17-10-3)105(122)95(134-110(103)138-140(126,127)128)89-129-109-104(112-97(116)86-92(79-72-65-58-51-40-33-26-19-12-5)131-99(118)81-74-67-60-53-42-35-28-21-14-7)108(106(94(88-113)133-109)137-139(123,124)125)136-102(121)87-93(80-73-66-59-52-41-34-27-20-13-6)132-100(119)83-76-69-61-54-47-44-37-30-23-16-9-2/h90-95,103-110,113-114,122H,8-89H2,1-7H3,(H,111,115)(H,112,116)(H2,123,124,125)(H2,126,127,128)/p-6/t90-,91-,92-,93-,94-,95-,103-,104-,105-,106-,107-,108-,109-,110-/m1/s1 C110H202N2O26P2 -6 Marvin 26.1 7 2026-09-22 +87048 InChIKey VOXDTCSXQHOYKC-XGEOUJBZSA-H Marvin 26.1 7 2026-09-22 +87049 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-22 +87049 InChI InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-6/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-22 +87049 InChIKey AAVXLHPJFCDXQA-HWRCWJQOSA-H Marvin 26.1 7 2026-09-22 +87050 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +87050 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +87050 InChIKey SDZUXFFGOQZLPK-SINUOACOSA-N Marvin 26.1 7 2026-09-22 +87051 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H48O 0 Marvin 26.1 7 2026-09-22 +87051 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +87051 InChIKey SCEZIHJVTBQOLS-YIJYGBTNSA-N Marvin 26.1 7 2026-09-22 +87053 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H48O2 0 Marvin 26.1 7 2026-09-22 +87053 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +87053 InChIKey UPEGTKGKNWDIAN-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +87054 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-22 +87054 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +87054 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +87055 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-22 +87055 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-22 +87055 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-22 +87056 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 C27H44O 0 Marvin 26.1 7 2026-09-22 +87056 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,23-24H,6-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +87056 InChIKey RZSXSHNNQBIPTL-ZSBATXSLSA-N Marvin 26.1 7 2026-09-22 +87058 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-22 +87058 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-121(108,109)119-89-83(104)81(102)71(90)65-110-89)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(84(72(64-93)113-87)117-120(105,106)107)116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-22 +87058 InChIKey KQPSNVBCBKBYRA-MVRMDACESA-J Marvin 26.1 7 2026-09-22 +87075 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7R2 1 Marvin 26.1 7 2026-09-22 +87079 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H32N3O12R2 1 Marvin 26.1 7 2026-09-22 +87080 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C20H34N3O12R2 1 Marvin 26.1 7 2026-09-22 +87082 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +87089 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +87089 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +87089 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-22 +87090 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-22 +87090 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-22 +87090 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-22 +87091 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-22 +87091 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-22 +87091 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-22 +87095 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +87095 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +87095 InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-22 +87096 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-22 +87096 InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-22 +87096 InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-22 +87097 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +87097 InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +87097 InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-22 +87107 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-22 +87107 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-22 +87107 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-22 +87109 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-22 +87109 InChI InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-22 +87109 InChIKey NOBXVLJGTXXXFP-JFYQMXRCSA-M Marvin 26.1 7 2026-09-22 +87119 SMILE CC(C)C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87119 InChI InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87119 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-22 +87120 SMILE CC(C)C=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87120 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87120 InChIKey GJLUGLKKLPHWPU-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +87121 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-22 +87121 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-22 +87121 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-22 +87122 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-22 +87122 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-22 +87122 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-22 +87123 SMILE O[C@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-22 +87123 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m0/s1 C5H6O3 0 Marvin 26.1 7 2026-09-22 +87123 InChIKey BFLSLERVRLOFCX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +87124 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-22 +87124 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-22 +87124 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-22 +87125 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-22 +87125 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-22 +87125 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-22 +87131 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +87133 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +87133 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +87133 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +87136 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +87136 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +87136 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-22 +87137 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87137 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87137 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +87161 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-22 +87161 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-22 +87163 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-22 +87164 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +87164 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +87164 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +87169 SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S2 0 Marvin 26.1 7 2026-09-22 +87170 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=CC(=O)NC1=S C9H10N2O7PR2S -1 Marvin 26.1 7 2026-09-22 +87171 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=S C12H17N3O10PR2S2 -1 Marvin 26.1 7 2026-09-22 +87172 SMILE O[C@@H]1[C@H](O[*])[C@@H](COP([O-])([*])=O)O[C@H]1N1C=C(C[NH2+]CCS([O-])(=O)=O)C(=O)NC1=O C12H17N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +87215 SMILE [*]C(=O)[C@@H]1CCC(=O)N1 C5H6NO2R 0 Marvin 26.1 7 2026-09-22 +87287 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-22 +87287 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +87287 InChIKey GFGANDKVOKQAGH-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +87289 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +87289 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,20,22-23,25-26,30-31H,7,9-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +87289 InChIKey LEUVIESGHNFBEK-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +87305 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87305 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87305 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-22 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InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +87356 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-22 +87362 SMILE CCCCCOC(C)=O C7H14O2 0 Marvin 26.1 7 2026-09-22 +87362 InChI InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 C7H14O2 0 Marvin 26.1 7 2026-09-22 +87362 InChIKey PGMYKACGEOXYJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87373 SMILE CCCCCOC(=O)CC C8H16O2 0 Marvin 26.1 7 2026-09-22 +87373 InChI InChI=1S/C8H16O2/c1-3-5-6-7-10-8(9)4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +87373 InChIKey TWSRVQVEYJNFKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87391 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C22H41NO3 -2 Marvin 26.1 7 2026-09-22 +87391 InChI InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)/p-2 C22H41NO3 -2 Marvin 26.1 7 2026-09-22 +87391 InChIKey MUNNIYAZGQGMQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +87393 SMILE CCCCCCO C6H14O 0 Marvin 26.1 7 2026-09-22 +87393 InChI InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3 C6H14O 0 Marvin 26.1 7 2026-09-22 +87393 InChIKey ZSIAUFGUXNUGDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87395 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@@H](O)[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-22 +87395 InChI InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24-,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-22 +87395 InChIKey JGIYYEHLYUOKSD-FQKVRLMOSA-N Marvin 26.1 7 2026-09-22 +87410 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C24H45NO3 -2 Marvin 26.1 7 2026-09-22 +87410 InChI InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)/p-2 C24H45NO3 -2 Marvin 26.1 7 2026-09-22 +87410 InChIKey YQPHTLSGFSVOOM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +87414 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C28H53NO3 -2 Marvin 26.1 7 2026-09-22 +87414 InChI InChI=1S/C28H55NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)29-26-28(31)32/h2-26H2,1H3,(H,29,30)(H,31,32)/p-2 C28H53NO3 -2 Marvin 26.1 7 2026-09-22 +87414 InChIKey YIUHXZHKDQGNOC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +87429 SMILE CCCCOC(=O)CCC C8H16O2 0 Marvin 26.1 7 2026-09-22 +87429 InChI InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +87429 InChIKey XUPYJHCZDLZNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87434 SMILE CCCCCCC(C)=O C8H16O 0 Marvin 26.1 7 2026-09-22 +87434 InChI InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-22 +87434 InChIKey ZPVFWPFBNIEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87435 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +87435 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6-,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-22 +87435 InChIKey SHGAZHPCJJPHSC-JPXMXQIXSA-M Marvin 26.1 7 2026-09-22 +87438 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87438 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87438 InChIKey MHVCMYOMCROIEL-FYYKUXHTSA-I Marvin 26.1 7 2026-09-22 +87467 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)N=C([O-])C3N3CCC(C)(C)c(c1C)c23 C22H28N4O9P -3 Marvin 26.1 7 2026-09-22 +87467 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,17-18,27-29H,5-6,8-9H2,1-4H3,(H,24,30,31)(H2,32,33,34)/p-3/t13-,14+,17?,18-/m0/s1 C22H28N4O9P -3 Marvin 26.1 7 2026-09-22 +87467 InChIKey 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InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17-,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +87476 InChIKey KVJVJJWIEXCECB-OICBIKJFSA-N Marvin 26.1 7 2026-09-22 +87487 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +87488 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +87490 SMILE CCCCCCCC(=O)OCCCCCC C14H28O2 0 Marvin 26.1 7 2026-09-22 +87490 InChI InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3 C14H28O2 0 Marvin 26.1 7 2026-09-22 +87490 InChIKey PBGWNXWNCSSXCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87491 SMILE 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2026-09-22 +87504 InChIKey ZBCBETMBSDTINL-NWJCXACMSA-L Marvin 26.1 7 2026-09-22 +87507 SMILE [O-]C(=O)C\C=C/CC(=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-22 +87507 InChI InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,9,10)(H,11,12)/p-2/b2-1- C7H6O5 -2 Marvin 26.1 7 2026-09-22 +87507 InChIKey ICGKEQXHPZUYSF-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +87510 SMILE CCCCCCOC(C)=O C8H16O2 0 Marvin 26.1 7 2026-09-22 +87510 InChI InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +87510 InChIKey AOGQPLXWSUTHQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87522 SMILE O[C@@H](CCC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-22 +87522 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/p-2/t4-/m0/s1 C7H8O6 -2 Marvin 26.1 7 2026-09-22 +87522 InChIKey HNOAJOYERZTSNK-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +87538 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1C[C@@H](O)C2=O C19H27O6S -1 Marvin 26.1 7 2026-09-22 +87538 InChI InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H27O6S -1 Marvin 26.1 7 2026-09-22 +87538 InChIKey ALBNSVAJDFJRKQ-DNKQKWOHSA-M Marvin 26.1 7 2026-09-22 +87559 SMILE CCCCCCOC(=O)CCC C10H20O2 0 Marvin 26.1 7 2026-09-22 +87559 InChI InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-22 +87559 InChIKey XAPCMTMQBXLDBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87571 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +87571 InChI InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +87571 InChIKey WVAMBAWFDOYFOD-DQXCSHPPSA-N Marvin 26.1 7 2026-09-22 +87574 SMILE CC(C)=CC\C=C(\C)C=C C10H16 0 Marvin 26.1 7 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InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)17(18)15(20)9-16(18)21/h3,5,8,13-15,17,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,17-,18-/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +87618 InChIKey FDFNTZDUOBCJMD-DMHIMHRUSA-N Marvin 26.1 7 2026-09-22 +87620 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +87620 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +87620 InChIKey PROQIPRRNZUXQM-ZMSHIADSSA-N Marvin 26.1 7 2026-09-22 +87626 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CCC2=O C18H22O3 0 Marvin 26.1 7 2026-09-22 +87626 InChI InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +87626 InChIKey HTORTGVWUGQTHQ-UHOVARLQSA-N Marvin 26.1 7 2026-09-22 +87653 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O3 0 Marvin 26.1 7 2026-09-22 +87653 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-23,25,28-29H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +87653 InChIKey LFNAJBFFWWMSEW-HNFKANRHSA-N Marvin 26.1 7 2026-09-22 +87656 SMILE CCCCCC(=O)O[*] C6H11O2R 0 Marvin 26.1 7 2026-09-22 +87657 SMILE CCCCCCCC(=O)O[*] C8H15O2R 0 Marvin 26.1 7 2026-09-22 +87658 SMILE CCCCCCCCCC(=O)OC C11H22O2 0 Marvin 26.1 7 2026-09-22 +87658 InChI InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 C11H22O2 0 Marvin 26.1 7 2026-09-22 +87658 InChIKey YRHYCMZPEVDGFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +87659 SMILE CCCCCCCCCCCC(=O)O[*] C12H23O2R 0 Marvin 26.1 7 2026-09-22 +87673 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18PR2 -1 Marvin 26.1 7 2026-09-22 +87677 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C=O C27H42O3 0 Marvin 26.1 7 2026-09-22 +87677 InChI InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-22 +87677 InChIKey QIBLFDGXKLKYFD-HNFKANRHSA-N Marvin 26.1 7 2026-09-22 +87678 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H41O4 -1 Marvin 26.1 7 2026-09-22 +87678 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 7 2026-09-22 +87678 InChIKey QOEPZHFZXUROGV-BXDHRDAUSA-M Marvin 26.1 7 2026-09-22 +87687 SMILE CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87687 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87687 InChIKey LHAYYTCFPMUQNR-DFXYPYGHSA-I Marvin 26.1 7 2026-09-22 +87691 SMILE CCCCCCCCCCCCCC(=O)O[*] C14H27O2R 0 Marvin 26.1 7 2026-09-22 +87695 SMILE CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87695 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87695 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +87698 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87698 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87698 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-22 +87700 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87700 InChI InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-22 +87700 InChIKey SEBZZAWTQNNGPK-RDYMGNODSA-I Marvin 26.1 7 2026-09-22 +87701 SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87701 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87701 InChIKey JVEFYXPCQBMMAA-ZMLWRGBOSA-I Marvin 26.1 7 2026-09-22 +87702 SMILE C[C@H](CC[C@@H](O)[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +87702 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +87702 InChIKey SZBMUAIJWNJARR-UIZKVWQNSA-I Marvin 26.1 7 2026-09-22 +87704 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +87704 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +87704 InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-I Marvin 26.1 7 2026-09-22 +87705 SMILE CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87705 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87705 InChIKey KJJPUIFALMAQPF-SUAKZGBESA-I Marvin 26.1 7 2026-09-22 +87707 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87707 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +87707 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-22 +87710 SMILE CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87710 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87710 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-22 +87712 SMILE CCCCCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87712 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h12-15,22-24,28-30,34,45-46H,4-11,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b13-12+,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87712 InChIKey ULOGSHZMDLRQRY-INBGBNCRSA-I Marvin 26.1 7 2026-09-22 +87717 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +87717 InChI 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Marvin 26.1 7 2026-09-22 +87817 InChIKey VJDOAZKNBQCAGE-MROZADKFSA-L Marvin 26.1 7 2026-09-22 +87824 SMILE CS(=O)(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO4S 0 Marvin 26.1 7 2026-09-22 +87824 InChI InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO4S 0 Marvin 26.1 7 2026-09-22 +87824 InChIKey UCUNFLYVYCGDHP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +87825 SMILE CC([O-])=N[C@@H](CCS(C)(=O)=O)C([O-])=O C7H11NO5S -2 Marvin 26.1 7 2026-09-22 +87825 InChI InChI=1S/C7H13NO5S/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-2/t6-/m0/s1 C7H11NO5S -2 Marvin 26.1 7 2026-09-22 +87825 InChIKey IVORICMEPQUECP-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +87826 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +87826 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +87826 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-22 +87827 SMILE CC([O-])=N[C@@H](CCS(C)(=N)=O)C([O-])=O C7H12N2O4S -2 Marvin 26.1 7 2026-09-22 +87827 InChI InChI=1S/C7H14N2O4S/c1-5(10)9-6(7(11)12)3-4-14(2,8)13/h6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/t6-,14?/m0/s1 C7H12N2O4S -2 Marvin 26.1 7 2026-09-22 +87827 InChIKey NBUSDVOJMKDYAH-TZKMECQKSA-L Marvin 26.1 7 2026-09-22 +87828 SMILE [O-]C(=O)CCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C11H18N2O4R2 0 Marvin 26.1 7 2026-09-22 +87829 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCCC([O-])=O)[C@@H]2O)[C@@H](O)[C@H]1O C20H27N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87829 InChI InChI=1S/C20H29N5O17P2/c21-17-12-18(23-6-22-17)25(7-24-12)19-15(31)13(29)8(39-19)4-37-43(33,34)42-44(35,36)38-5-9-14(30)16(20(32)40-9)41-11(28)3-1-2-10(26)27/h6-9,13-16,19-20,29-32H,1-5H2,(H,26,27)(H,33,34)(H,35,36)(H2,21,22,23)/p-2/t8-,9-,13-,14-,15-,16-,19-,20?/m1/s1 C20H27N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87829 InChIKey YKONEZRCCFZUGL-GCGJIVQHSA-L Marvin 26.1 7 2026-09-22 +87830 SMILE [O-]C(=O)CCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C10H16N2O4R2 0 Marvin 26.1 7 2026-09-22 +87831 SMILE [O-]C(=O)CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C9H14N2O4R2 0 Marvin 26.1 7 2026-09-22 +87832 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CCC([O-])=O)[C@@H]2O)[C@@H](O)[C@H]1O C19H25N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87832 InChI InChI=1S/C19H27N5O17P2/c20-16-11-17(22-5-21-16)24(6-23-11)18-14(30)12(28)7(38-18)3-36-42(32,33)41-43(34,35)37-4-8-13(29)15(19(31)39-8)40-10(27)2-1-9(25)26/h5-8,12-15,18-19,28-31H,1-4H2,(H,25,26)(H,32,33)(H,34,35)(H2,20,21,22)/p-2/t7-,8-,12-,13-,14-,15-,18-,19?/m1/s1 C19H25N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87832 InChIKey AKEYIRFGFICPER-DBTCLECXSA-L Marvin 26.1 7 2026-09-22 +87833 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](OC(=O)CC([O-])=O)[C@@H]2O)[C@@H](O)[C@H]1O C18H23N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87833 InChI InChI=1S/C18H25N5O17P2/c19-15-10-16(21-4-20-15)23(5-22-10)17-13(29)11(27)6(37-17)2-35-41(31,32)40-42(33,34)36-3-7-12(28)14(18(30)38-7)39-9(26)1-8(24)25/h4-7,11-14,17-18,27-30H,1-3H2,(H,24,25)(H,31,32)(H,33,34)(H2,19,20,21)/p-2/t6-,7-,11-,12-,13-,14-,17-,18?/m1/s1 C18H23N5O17P2 -2 Marvin 26.1 7 2026-09-22 +87833 InChIKey MGHFTDDAANKBKA-IQSXCWIYSA-L Marvin 26.1 7 2026-09-22 +87834 SMILE O[C@@H]1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +87834 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1/t3-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +87834 InChIKey AOMLMYXPXUTBQH-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +87835 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +87835 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +87835 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-22 +87836 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-22 +87836 InChI InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-22 +87836 InChIKey YYJFQOMCNVLANJ-MQZSKFSESA-M Marvin 26.1 7 2026-09-22 +87837 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@]22[C@H](C=C1C)\C=C\C[C@H](C)C(=O)[C@@H](C)\C=C\C2=O C28H32NO3 -1 Marvin 26.1 7 2026-09-22 +87837 InChI InChI=1S/C28H33NO3/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)26(17)31/h5-8,10-15,17-18,20,22-23,25H,9,16H2,1-4H3,(H,29,32)/p-1/b12-8+,14-13+/t17-,18-,20+,22-,23-,25-,28+/m0/s1 C28H32NO3 -1 Marvin 26.1 7 2026-09-22 +87837 InChIKey MZRDRLOYHFZNCS-IZVHRENNSA-M Marvin 26.1 7 2026-09-22 +87838 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)C\C=C(C)\C(=O)[C@@H](C)C\C=C\[C@H]2C=C1C C28H32NO4 -1 Marvin 26.1 7 2026-09-22 +87838 InChI InChI=1S/C28H33NO4/c1-17-9-8-12-22-15-19(3)20(4)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)33-24(30)14-13-18(2)26(17)31/h5-8,10-13,15,17,20,22-23,25H,9,14,16H2,1-4H3,(H,29,32)/p-1/b12-8+,18-13+/t17-,20+,22-,23-,25-,28+/m0/s1 C28H32NO4 -1 Marvin 26.1 7 2026-09-22 +87838 InChIKey WVTWBOYGCFLJLV-JDQBXGEPSA-M Marvin 26.1 7 2026-09-22 +87839 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)O\C=C\[C@H](C)C(=O)[C@@H](C)C\C=C\[C@H]2C=C1C C28H32NO5 -1 Marvin 26.1 7 2026-09-22 +87839 InChI InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/p-1/b12-8+,14-13+/t17-,18-,20+,22-,23-,24-,28+/m0/s1 C28H32NO5 -1 Marvin 26.1 7 2026-09-22 +87839 InChIKey DDDUJNASCQCTDS-MXWWOFSUSA-M Marvin 26.1 7 2026-09-22 +87840 SMILE O[C@H]1CC[NH2+][C@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +87840 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +87840 InChIKey BJBUEDPLEOHJGE-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +87841 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)CO C21H32O3 0 Marvin 26.1 7 2026-09-22 +87841 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-19,22,24H,3-10,12H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +87841 InChIKey ZCFUAGVJMSGCHS-FYGMKCHKSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-2,4,7-8,10-11,13-16,20-21,29-31H,3,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +88139 InChIKey UADKDCHYFVMAQG-NNYOXOHSSA-I Marvin 26.1 7 2026-09-22 +88140 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CC=CC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +88140 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-2,4,7-8,10-11,13-16,20-21,29-32H,3,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +88140 InChIKey QVQHBKNZCMZBKP-NNYOXOHSSA-K Marvin 26.1 7 2026-09-22 +88143 SMILE COc1ccc(C[O])cc1OC C9H11O3 0 Marvin 26.1 7 2026-09-22 +88143 InChI InChI=1S/C9H11O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 C9H11O3 0 Marvin 26.1 7 2026-09-22 +88143 InChIKey QXYPKMKZEZSVGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +88147 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)ccc1O C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +88147 InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +88147 InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +88153 SMILE CCC(=O)OCC(COC(=O)CC)OC(=O)CC C12H20O6 0 Marvin 26.1 7 2026-09-22 +88153 InChI InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 C12H20O6 0 Marvin 26.1 7 2026-09-22 +88153 InChIKey YZWRNSARCRTXDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +88154 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C22H37NO18R2 0 Marvin 26.1 7 2026-09-22 +88155 SMILE CCC(=O)OCC(CO[*])O[*] C6H10O4R2 0 Marvin 26.1 7 2026-09-22 +88156 SMILE CC(=O)OCC(CO[*])O[*] C5H8O4R2 0 Marvin 26.1 7 2026-09-22 +88166 SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +88166 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +88166 InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-22 +88167 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)O[C@@H]2CO)[C@@H]1O C30H50N2O23R2 0 Marvin 26.1 7 2026-09-22 +88190 SMILE CC1=CC(=O)C([O-])=CC1=O C7H5O3 -1 Marvin 26.1 7 2026-09-22 +88190 InChI InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-22 +88190 InChIKey BMBZVGUSOUAIMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +88221 SMILE CN\C(NCCC[C@H]([NH2+][*])C([*])=O)=[NH+]/C C8H18N4OR2 2 Marvin 26.1 7 2026-09-22 +88222 SMILE CN(CCC[C@H]([NH2+][*])C([*])=O)C(N)=[NH2+] C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +88226 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-22 +88226 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-22 +88226 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-22 +88228 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C106H172N6O55 -10 Marvin 26.1 7 2026-09-22 +88228 InChI InChI=1S/C106H182N6O55/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-70(133)112-56(57(126)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)50-152-96-83(141)82(140)86(68(48-119)155-96)157-98-85(143)94(167-106(102(150)151)41-61(130)74(110-54(6)124)92(165-106)81(139)67(47-118)161-104(100(146)147)39-59(128)72(108-52(4)122)90(163-104)77(135)63(132)43-114)87(69(49-120)156-98)158-95-75(111-55(7)125)88(78(136)64(44-115)153-95)159-97-84(142)93(79(137)65(45-116)154-97)166-105(101(148)149)40-60(129)73(109-53(5)123)91(164-105)80(138)66(46-117)160-103(99(144)145)38-58(127)71(107-51(3)121)89(162-103)76(134)62(131)42-113/h34,36,56-69,71-98,113-120,126-132,134-143H,8-33,35,37-50H2,1-7H3,(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,133)(H,144,145)(H,146,147)(H,148,149)(H,150,151)/p-10/b36-34+/t56-,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,71+,72+,73+,74+,75+,76+,77+,78-,79-,80+,81+,82+,83+,84+,85+,86+,87-,88+,89+,90+,91+,92+,93-,94+,95-,96+,97-,98-,103+,104+,105-,106-/m0/s1 C106H172N6O55 -10 Marvin 26.1 7 2026-09-22 +88228 InChIKey LRUVGSYWSFDCIT-VQDJAOHXSA-D Marvin 26.1 7 2026-09-22 +88229 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C95H158N5O47 -7 Marvin 26.1 7 2026-09-22 +88229 InChI InChI=1S/C95H165N5O47/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(118)100-52(53(112)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-134-87-75(125)74(124)78(62(45-106)137-87)139-89-77(127)85(147-95(92(132)133)39-56(115)67(98-50(5)110)83(145-95)73(123)61(44-105)142-93(90(128)129)37-54(113)65(96-48(3)108)81(143-93)69(119)57(116)40-101)79(63(46-107)138-89)140-86-68(99-51(6)111)80(71(121)59(42-103)135-86)141-88-76(126)84(72(122)60(43-104)136-88)146-94(91(130)131)38-55(114)66(97-49(4)109)82(144-94)70(120)58(117)41-102/h33,35,52-63,65-89,101-107,112-117,119-127H,7-32,34,36-47H2,1-6H3,(H,96,108)(H,97,109)(H,98,110)(H,99,111)(H,100,118)(H,128,129)(H,130,131)(H,132,133)/p-7/b35-33+/t52-,53+,54-,55-,56-,57+,58+,59+,60+,61+,62+,63+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84-,85+,86-,87+,88-,89-,93+,94-,95-/m0/s1 C95H158N5O47 -7 Marvin 26.1 7 2026-09-22 +88229 InChIKey LEZNRPFLOGYEIO-QSEDPUOVSA-G Marvin 26.1 7 2026-09-22 +88231 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C84H143N4O39 -5 Marvin 26.1 7 2026-09-22 +88231 InChI InChI=1S/C84H148N4O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-58(102)88-48(49(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)44-116-78-69(110)67(108)71(56(42-93)119-78)121-80-70(111)76(72(57(43-94)120-80)122-77-61(87-47(5)97)73(64(105)54(40-91)117-77)123-79-68(109)66(107)63(104)53(39-90)118-79)127-84(82(114)115)37-51(100)60(86-46(4)96)75(126-84)65(106)55(41-92)124-83(81(112)113)36-50(99)59(85-45(3)95)74(125-83)62(103)52(101)38-89/h32,34,48-57,59-80,89-94,98-101,103-111H,6-31,33,35-44H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/p-5/b34-32+/t48-,49+,50-,51-,52+,53+,54+,55+,56+,57+,59+,60+,61+,62+,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77-,78+,79-,80-,83+,84-/m0/s1 C84H143N4O39 -5 Marvin 26.1 7 2026-09-22 +88231 InChIKey UXKZRIMBSGILRR-IPNFLAEBSA-I Marvin 26.1 7 2026-09-22 +88233 SMILE CCC1=C(C)C2=N\C1=C/c1[nH]c3\C(C(C(=O)OC)C(=O)c3c1C)=C1/[NH+]=C(\C=C3/NC4(OC24)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC([O-])=O C35H36N4O6 0 Marvin 26.1 7 2026-09-22 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+90697 InChIKey SFIBXKABWRNYKQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-22 +90707 SMILE OCCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90707 InChI InChI=1S/C20H32O6/c21-16-9-5-7-12-17(22)11-6-3-1-2-4-8-13-18(23)19(24)14-10-15-20(25)26/h1-4,6,8,11,13,17-19,21-24H,5,7,9-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-8+/t17-,18-,19+/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90707 InChIKey JGHYLPPTOXKEKH-HYQAYTNRSA-M Marvin 26.1 7 2026-09-22 +90711 SMILE OCCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90711 InChI InChI=1S/C20H32O6/c21-16-9-5-8-14-19(24)18(23)13-7-4-2-1-3-6-11-17(22)12-10-15-20(25)26/h1-4,6-7,11,13,17-19,21-24H,5,8-10,12,14-16H2,(H,25,26)/p-1/b3-1-,4-2+,11-6+,13-7+/t17-,18-,19+/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90711 InChIKey ZOMUODAIBQTYLE-CFQAQKEBSA-M Marvin 26.1 7 2026-09-22 +90715 SMILE OCCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90715 InChI InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90715 InChIKey IWYJGYZCHKEPCK-DHYYJNSCSA-M Marvin 26.1 7 2026-09-22 +90716 SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90716 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90716 InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-22 +90717 SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90717 InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90717 InChIKey AEHUQHOABRTKBQ-CXUYTRDMSA-M Marvin 26.1 7 2026-09-22 +90718 SMILE CCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90718 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90718 InChIKey ZNHVWPKMFKADKW-VXBMJZGYSA-M Marvin 26.1 7 2026-09-22 +90719 SMILE OCCCCC\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90719 InChI InChI=1S/C20H32O4/c21-18-14-10-6-5-8-12-16-19(22)15-11-7-3-1-2-4-9-13-17-20(23)24/h2-4,7-8,11-12,15,19,21-22H,1,5-6,9-10,13-14,16-18H2,(H,23,24)/p-1/b4-2-,7-3-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90719 InChIKey NUPDGIJXOAHJRW-LNESKJDXSA-M Marvin 26.1 7 2026-09-22 +90720 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +90720 InChI InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +90720 InChIKey LVLQYGYNBVIONY-PSPARDEHSA-M Marvin 26.1 7 2026-09-22 +90722 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-22 +90722 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-22 +90722 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-22 +90723 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90723 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90723 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-22 +90725 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +90726 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +90732 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +90732 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9+/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +90732 InChIKey PTJFJXLGRSTECQ-BILTVKSSSA-M Marvin 26.1 7 2026-09-22 +90736 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +90737 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90737 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90737 InChIKey FTAGQROYQYQRHF-FCWZHQICSA-M Marvin 26.1 7 2026-09-22 +90761 SMILE OC[C@H]1OC(O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-22 +90761 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5?/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +90761 InChIKey PDWIQYODPROSQH-PYHARJCCSA-N Marvin 26.1 7 2026-09-22 +90762 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H53N7O21 -8 Marvin 26.1 7 2026-09-22 +90762 InChI InChI=1S/C37H61N7O21/c1-13(30(52)44-20(35(59)60)9-10-23(49)43-19(8-6-7-18(38)34(57)58)32(54)40-14(2)33(55)56)39-31(53)15(3)62-29-25(42-17(5)48)36(61)63-22(12-46)28(29)65-37-24(41-16(4)47)27(51)26(50)21(11-45)64-37/h13-15,18-22,24-29,36-37,45-46,50-51,61H,6-12,38H2,1-5H3,(H,39,53)(H,40,54)(H,41,47)(H,42,48)(H,43,49)(H,44,52)(H,55,56)(H,57,58)(H,59,60)/p-8/t13-,14+,15+,18?,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C37H53N7O21 -8 Marvin 26.1 7 2026-09-22 +90762 InChIKey BLHSZJFFDPSTHR-AFKGLOGUSA-F Marvin 26.1 7 2026-09-22 +90763 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C34H49N6O20 -7 Marvin 26.1 7 2026-09-22 +90763 InChI InChI=1S/C34H56N6O20/c1-12(28(48)40-18(32(54)55)8-9-21(45)39-17(31(52)53)7-5-6-16(35)30(50)51)36-29(49)13(2)57-27-23(38-15(4)44)33(56)58-20(11-42)26(27)60-34-22(37-14(3)43)25(47)24(46)19(10-41)59-34/h12-13,16-20,22-27,33-34,41-42,46-47,56H,5-11,35H2,1-4H3,(H,36,49)(H,37,43)(H,38,44)(H,39,45)(H,40,48)(H,50,51)(H,52,53)(H,54,55)/p-7/t12-,13+,16?,17-,18+,19+,20+,22+,23+,24+,25+,26+,27+,33?,34-/m0/s1 C34H49N6O20 -7 Marvin 26.1 7 2026-09-22 +90763 InChIKey YYHVEOZOKOAOKS-WGSAIHTNSA-G Marvin 26.1 7 2026-09-22 +90768 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C15H26O13R2 0 Marvin 26.1 7 2026-09-22 +90769 SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]1O C9H16O8R2 0 Marvin 26.1 7 2026-09-22 +90770 SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]1O C9H16O8R2 0 Marvin 26.1 7 2026-09-22 +90772 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +90772 InChI InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +90772 InChIKey HDMYXONNVAOHFR-UOLHMMFFSA-M Marvin 26.1 7 2026-09-22 +90774 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](CO[*])O[*])[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C15H26O13R2 0 Marvin 26.1 7 2026-09-22 +90778 SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +90779 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6RS -1 Marvin 26.1 7 2026-09-22 +90781 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +90781 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +90781 InChIKey JHXAZBBVQSRKJR-BSZOFBHHSA-M Marvin 26.1 7 2026-09-22 +90782 SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +90783 SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4RS 1 Marvin 26.1 7 2026-09-22 +90784 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c([O-])c(C)[n+]([O-])c2ccccc12 C25H32NO2 -1 Marvin 26.1 7 2026-09-22 +90784 InChI InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+ C25H32NO2 -1 Marvin 26.1 7 2026-09-22 +90784 InChIKey ZNSLRZHNFFXDSE-YEFHWUCQSA-M Marvin 26.1 7 2026-09-22 +90785 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(O)C(=O)C(C)=[N+]([O-])c2ccccc12 C25H33NO3 0 Marvin 26.1 7 2026-09-22 +90785 InChI InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C25H33NO3 0 Marvin 26.1 7 2026-09-22 +90785 InChIKey RNXNMMDMLFJCKP-YEFHWUCQSA-N Marvin 26.1 7 2026-09-22 +90786 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1(O)C(O)C(C)=[N+]([O-])c2ccccc12 C25H35NO3 0 Marvin 26.1 7 2026-09-22 +90786 InChI InChI=1S/C25H35NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25(28)22-14-6-7-15-23(22)26(29)21(5)24(25)27/h6-7,10,12,14-16,24,27-28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C25H35NO3 0 Marvin 26.1 7 2026-09-22 +90786 InChIKey QONKLYKAMCVBLM-YEFHWUCQSA-N Marvin 26.1 7 2026-09-22 +90790 SMILE CC[C@@H](O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90790 InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +90790 InChIKey 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InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t15-,18?,20-,31?;/m0./s1 C35H37MgN4O6 1 Marvin 26.1 7 2026-09-22 +90792 InChIKey FZBWIFRCAXEWJY-DQHTXVQSSA-M Marvin 26.1 7 2026-09-22 +90793 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +90793 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +90793 InChIKey NTAYABHEVAQSJS-CDIPTNKSSA-M Marvin 26.1 7 2026-09-22 +90794 SMILE [Mg++].CCC1=C(C)\C2=C\C3=[NH+]C(\C=C4/N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C35H36MgN4O6 2 Marvin 26.1 7 2026-09-22 +90794 InChI InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,20,31,38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/b21-13-,22-11-,24-12-,28-18?,32-30-;/t15-,20-,31?;/m0./s1 C35H36MgN4O6 2 Marvin 26.1 7 2026-09-22 +90794 InChIKey QBIBLYXUECVQFV-JFINVRQNSA-N Marvin 26.1 7 2026-09-22 +90795 SMILE [Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=[NH+]C(\C=C4/N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\C(C(=O)OC)C(=O)C5=C(C)\C(=C\C1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C35H38MgN4O6 2 Marvin 26.1 7 2026-09-22 +90795 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31,38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/b21-13-,22-11-,24-12-,28-18?,32-30-;/t14-,15+,19-,20+,31?;/m1./s1 C35H38MgN4O6 2 Marvin 26.1 7 2026-09-22 +90795 InChIKey PUFPOWXADDDGMV-JRVRIWJVSA-N Marvin 26.1 7 2026-09-22 +90796 SMILE OCC(=O)[C@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +90796 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +90796 InChIKey WUVPHPUDYOVMOE-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +90797 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90797 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h2,4,11-12,14-19,21-22H,3,5-10,13H2,1H3,(H,23,24)/p-1/b4-2-,12-11+/t14?,15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +90797 InChIKey MTVPUJQVDLAVML-AHYYGCRPSA-M Marvin 26.1 7 2026-09-22 +90799 SMILE [NH3+]C([*])C(=O)NC([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +90800 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C30H50N2O23R2 0 Marvin 26.1 7 2026-09-22 +90801 SMILE CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +90801 InChI InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/p-1/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +90801 InChIKey WIWFIKCSWKFLRM-UZTSRZBGSA-M Marvin 26.1 7 2026-09-22 +90802 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C36H60N2O27R2 0 Marvin 26.1 7 2026-09-22 +90803 SMILE 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SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90812 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90812 InChIKey UXGXCGPWGSUMNI-YLMOWEDUSA-M Marvin 26.1 7 2026-09-22 +90813 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90813 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +90813 InChIKey UXGXCGPWGSUMNI-BVHTXILBSA-M Marvin 26.1 7 2026-09-22 +90814 SMILE CC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +90814 InChI InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +90814 InChIKey SWTYBBUBEPPYCX-NGHKTGSUSA-M Marvin 26.1 7 2026-09-22 +90815 SMILE CC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +90815 InChI InChI=1S/C22H32O3/c1-2-3-4-5-9-12-15-18-21(23)19-16-13-10-7-6-8-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +90815 InChIKey SEVOKGDVLLIUMT-SKSHMZPZSA-M Marvin 26.1 7 2026-09-22 +90818 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90818 InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90818 InChIKey LRWYBGFSVUBWMO-UAAZXLHOSA-M Marvin 26.1 7 2026-09-22 +90819 SMILE CC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90819 InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90819 InChIKey WLKCSMCLEKGITB-MXTKCVSJSA-M Marvin 26.1 7 2026-09-22 +90820 SMILE CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +90820 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 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InChI=1S/C21H22O7/c1-24-19-9-13(7-16(22)20(19)25-2)6-15-14(10-26-21(15)23)5-12-3-4-17-18(8-12)28-11-27-17/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m0/s1 C21H22O7 0 Marvin 26.1 7 2026-09-22 +90894 InChIKey PFCOJAPJHVVASV-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +90896 SMILE COc1cc(C[C@@H]2[C@@H](Cc3ccc4OCOc4c3)COC2=O)ccc1O C20H20O6 0 Marvin 26.1 7 2026-09-22 +90896 InChI InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +90896 InChIKey OCTZTNYFALPGHW-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +90898 SMILE Oc1ccc2[nH]cc(-c3cc(c([nH]3)C([O-])=O)-c3c[nH]c4ccccc34)c2c1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +90898 InChI InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +90898 InChIKey HNIIMOJBRIPGHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +90900 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccc(O)cc12 C21H14N3O4 -1 Marvin 26.1 7 2026-09-22 +90900 InChI InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1 C21H14N3O4 -1 Marvin 26.1 7 2026-09-22 +90900 InChIKey AVEFAUDTSHGJQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +90901 SMILE O\C(\C=C\C=C\C=C\c1ccc(O)c(c1)\[NH+]=C(/[O-])\C=C\C=C\C=C\C1CCCCC1)=[NH+]/C1=C([O-])CCC1=O C31H34N2O5 0 Marvin 26.1 7 2026-09-22 +90901 InChI InChI=1S/C31H34N2O5/c34-26-19-18-24(15-7-2-4-11-17-30(38)33-31-27(35)20-21-28(31)36)22-25(26)32-29(37)16-10-3-1-6-12-23-13-8-5-9-14-23/h1-4,6-7,10-12,15-19,22-23,34-35H,5,8-9,13-14,20-21H2,(H,32,37)(H,33,38)/b3-1+,4-2+,12-6+,15-7+,16-10+,17-11+ C31H34N2O5 0 Marvin 26.1 7 2026-09-22 +90901 InChIKey VBCLNKLOMFDNGC-JMAMMSEDSA-N Marvin 26.1 7 2026-09-22 +90902 SMILE O\C(\C=C\C=C\C=C\[C@@]1(O)C=CC(=O)C(=C1)\N=C(/[O-])\C=C\C=C\C=C\C1CCCCC1)=[NH+]/C1=C([O-])CCC1=O C31H33N2O6 -1 Marvin 26.1 7 2026-09-22 +90902 InChI InChI=1S/C31H34N2O6/c34-25-19-21-31(39,20-11-4-3-10-16-29(38)33-30-26(35)17-18-27(30)36)22-24(25)32-28(37)15-9-2-1-6-12-23-13-7-5-8-14-23/h1-4,6,9-12,15-16,19-23,35,39H,5,7-8,13-14,17-18H2,(H,32,37)(H,33,38)/p-1/b2-1+,4-3+,12-6+,15-9+,16-10+,20-11+/t31-/m1/s1 C31H33N2O6 -1 Marvin 26.1 7 2026-09-22 +90902 InChIKey RUBKTXQILUKTNG-DWRCUFDSSA-M Marvin 26.1 7 2026-09-22 +90903 SMILE O[C@]12C[C@@H]3N([C@H]1Nc1ccccc21)C(=O)c1ccccc1N1C3=Nc2ccccc2C1=O C25H18N4O3 0 Marvin 26.1 7 2026-09-22 +90903 InChI InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24+,25-/m0/s1 C25H18N4O3 0 Marvin 26.1 7 2026-09-22 +90903 InChIKey HYHLSEUXMRFVND-AMDXRBSFSA-N Marvin 26.1 7 2026-09-22 +90904 SMILE OC1=N[C@@H](Cc2c[nH]c3ccccc23)C2=Nc3ccccc3C(=O)N2c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +90904 InChI InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +90904 InChIKey BUTFEAMXSRJHIM-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +90907 SMILE [O-]C(=O)c1[nH]c(cc1-c1c[nH]c2ccccc12)-c1c[nH]c2ccccc12 C21H14N3O2 -1 Marvin 26.1 7 2026-09-22 +90907 InChI InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1 C21H14N3O2 -1 Marvin 26.1 7 2026-09-22 +90907 InChIKey SFLGFRJGKHRRID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +90910 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccccc12 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +90910 InChI InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +90910 InChIKey YNGCGCMGWQFYIK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +90940 SMILE CC(O)=N[C@@H](CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-22 +90940 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1 C7H12NO5P -2 Marvin 26.1 7 2026-09-22 +90940 InChIKey VZVQOWUYAAWBCP-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +90944 SMILE C[C@H]1O[C@@H](CCC1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-22 +90944 InChI InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,11+,12-,13-,14-/m1/s1 C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-22 +90944 InChIKey YINKRXMSCURQIS-RHZHCTOVSA-K Marvin 26.1 7 2026-09-22 +90945 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90945 InChI InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90945 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-22 +90946 SMILE C[NH2+][C@H]1CC[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H]1C C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90946 InChI InChI=1S/C17H29N3O12P2/c1-9-7-20(17(23)19-16(9)22)14-6-12(21)13(30-14)8-28-33(24,25)32-34(26,27)31-15-5-4-11(18-3)10(2)29-15/h7,10-15,18,21H,4-6,8H2,1-3H3,(H,24,25)(H,26,27)(H,19,22,23)/p-2/t10-,11+,12+,13-,14-,15-/m1/s1 C17H27N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90946 InChIKey JRJYBKLGPOKTLS-YXJLRHLOSA-L Marvin 26.1 7 2026-09-22 +90947 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90947 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-22 +90947 InChIKey XZDZLDKUTVVABQ-HIFUNWJGSA-L Marvin 26.1 7 2026-09-22 +90955 SMILE CC(O)c1c(C)c2cc3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C31H27MgN4O4R2 -1 Marvin 26.1 7 2026-09-22 +90956 SMILE CC(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)C2 C10H18O2 0 Marvin 26.1 7 2026-09-22 +90956 InChI InChI=1S/C10H18O2/c1-7(2)10-5-4-9(3,12-10)8(11)6-10/h7-8,11H,4-6H2,1-3H3/t8-,9+,10-/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +90956 InChIKey IFQZADDJTDGGCP-AEJSXWLSSA-N Marvin 26.1 7 2026-09-22 +90963 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-22 +90963 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-22 +90963 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-22 +90964 SMILE [Mg++].CCC1=C(C)C2=CC3=[NH+]C(=CC4=N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\CC(O)=C5C(CC)=C(C=C1N2)[NH+]=C45)C(C)=C3C=C C34H37MgN4O3 3 Marvin 26.1 7 2026-09-22 +90964 InChI InChI=1S/C34H36N4O3.Mg/c1-7-19-16(4)24-13-26-18(6)22(10-11-31(40)41)33(37-26)23-12-30(39)32-21(9-3)29(38-34(23)32)15-28-20(8-2)17(5)25(36-28)14-27(19)35-24;/h7,13-15,18,22,36,39H,1,8-12H2,2-6H3,(H,40,41);/q;+2/p+1/b24-13?,25-14?,28-15?,33-23-;/t18-,22-;/m0./s1 C34H37MgN4O3 3 Marvin 26.1 7 2026-09-22 +90964 InChIKey HSOSFLIYCRWXDE-FKEJXFHQSA-O Marvin 26.1 7 2026-09-22 +90965 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(C)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O4R2 -1 Marvin 26.1 7 2026-09-22 +90966 SMILE [Mg++].CCCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(CC)c(cc1[nH]2)nc45)c(C)c3C=C C35H37MgN4O3 1 Marvin 26.1 7 2026-09-22 +90966 InChI InChI=1S/C35H38N4O3.Mg/c1-7-10-22-18(5)26-15-28-20(8-2)17(4)25(36-28)14-27-19(6)23(11-12-32(41)42)34(38-27)24-13-31(40)33-21(9-3)29(39-35(24)33)16-30(22)37-26;/h8,14-16,19,23,36-37H,2,7,9-13H2,1,3-6H3,(H,41,42);/q;+2/p-1/b25-14-,26-15-,27-14-,28-15-,29-16-,30-16-,34-24-;/t19-,23-;/m0./s1 C35H37MgN4O3 1 Marvin 26.1 7 2026-09-22 +90966 InChIKey LHRLXZYGZRXWRR-QITSILEPSA-M Marvin 26.1 7 2026-09-22 +90967 SMILE [Mg++].CCc1c2C(=O)Cc3c4nc(cc5[nH]c(cc6[nH]c(cc1nc23)c(CC(C)C)c6C)c(C=C)c5C)[C@@H](C)[C@@H]4CCC([O-])=O C36H39MgN4O3 1 Marvin 26.1 7 2026-09-22 +90967 InChI InChI=1S/C36H40N4O3.Mg/c1-8-21-18(5)26-14-28-19(6)23(10-11-33(42)43)35(39-28)25-13-32(41)34-22(9-2)30(40-36(25)34)16-31-24(12-17(3)4)20(7)27(38-31)15-29(21)37-26;/h8,14-17,19,23,37-38H,1,9-13H2,2-7H3,(H,42,43);/q;+2/p-1/b26-14-,27-15-,28-14-,29-15-,30-16-,31-16-,35-25-;/t19-,23-;/m0./s1 C36H39MgN4O3 1 Marvin 26.1 7 2026-09-22 +90967 InChIKey IUBDRAGDCPOEQU-XOHIRKCLSA-M Marvin 26.1 7 2026-09-22 +90968 SMILE C[C@H]1[C@H](CCC([O-])=O)c2c3CC(=O)c4c([*])c5cc6c(C[*])c(C)c7cc8c(C=C)c(C)c9cc1[n+]2[Mg--](n89)(n5c34)[n+]67 C31H25MgN4O3R2 -1 Marvin 26.1 7 2026-09-22 +90969 SMILE CC(O)c1c(C)c2c(C)c3[C@@H](C)[C@H](CCC([O-])=O)c4c5CC(=O)c6c([*])c7cc8c(C[*])c(CO)c9cc1n2[Mg--](n7c56)([n+]34)[n+]89 C32H29MgN4O5R2 -1 Marvin 26.1 7 2026-09-22 +90970 SMILE C[C@H](C[C@H](O)CC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-22 +90970 InChI 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2026-09-22 +91126 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6+/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +91126 InChIKey ZTALKMXOHWQNIA-LVMPZUNDSA-N Marvin 26.1 7 2026-09-22 +91130 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C=O C15H20O3 0 Marvin 26.1 7 2026-09-22 +91130 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +91130 InChIKey RIKWDZWVHUIUAM-SQGBXOFWSA-N Marvin 26.1 7 2026-09-22 +91143 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +91143 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-24-36-34(5)22-15-26-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)25-27-40-38(8,9)28-35(41)29-39(40,10)42-40/h11-14,16-21,23-25,27,35,41H,15,22,26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,24-23+,27-25+,30-16+,31-17+,32-20+,33-21+/t35-,39+,40-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-22 +91143 InChIKey CMOLUFWHADIFGS-VESOQFFVSA-N Marvin 26.1 7 2026-09-22 +91165 SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-22 +91165 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +91165 InChIKey QAILMWKAKHIIHL-CRBKEJBVSA-N Marvin 26.1 7 2026-09-22 +91175 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2R2 3 Marvin 26.1 7 2026-09-22 +91178 SMILE C[C@@H]([C@@H]1OC(=[NH2+])N=C1[O-])c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-22 +91178 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11+/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-22 +91178 InChIKey JMQXZRUQJGJVSC-HQJQHLMTSA-N Marvin 26.1 7 2026-09-22 +91179 SMILE C[NH+]=C1O[C@@H]([C@H](C)c2c[nH]c3ccccc23)C([O-])=N1 C14H15N3O2 0 Marvin 26.1 7 2026-09-22 +91179 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12+/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-22 +91179 InChIKey GNTVWGDQPXCYBV-PELKAZGASA-N Marvin 26.1 7 2026-09-22 +91180 SMILE C[C@@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-22 +91180 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1 C12H10NO3 -1 Marvin 26.1 7 2026-09-22 +91180 InChIKey VSANSNPZLCXLRK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +91181 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-22 +91181 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-22 +91181 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +91221 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O2 0 Marvin 26.1 7 2026-09-22 +91221 InChI InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O2 0 Marvin 26.1 7 2026-09-22 +91221 InChIKey IYSJCVOSCTVRGJ-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +91223 SMILE COC(C)(C)C(O)(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O3 0 Marvin 26.1 7 2026-09-22 +91223 InChI InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O3 0 Marvin 26.1 7 2026-09-22 +91223 InChIKey YCYFTLOJTFQQOD-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +91227 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)OC C42H60O3 0 Marvin 26.1 7 2026-09-22 +91227 InChI InChI=1S/C42H60O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32,40,43H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O3 0 Marvin 26.1 7 2026-09-22 +91227 InChIKey AVHQKPCIRVFOIC-MRLRKSOKSA-N Marvin 26.1 7 2026-09-22 +91228 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-22 +91228 InChI InChI=1S/C42H60O4/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-32-40(7,8)45-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-33-42(43,44)41(9,10)46-12/h13-31,33,43-44H,32H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,33-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H60O4 0 Marvin 26.1 7 2026-09-22 +91228 InChIKey XUYXCIAFJRLHMN-GWSMOWMWSA-N Marvin 26.1 7 2026-09-22 +91229 SMILE COC(C)(C)C(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O4 0 Marvin 26.1 7 2026-09-22 +91229 InChI InChI=1S/C42H58O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32,39,43H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O4 0 Marvin 26.1 7 2026-09-22 +91229 InChIKey UMEYQXNKNUVLNE-YDDLGYPNSA-N Marvin 26.1 7 2026-09-22 +91230 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)(O)C(C)(C)OC C42H58O5 0 Marvin 26.1 7 2026-09-22 +91230 InChI InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H58O5 0 Marvin 26.1 7 2026-09-22 +91230 InChIKey PMHQKXGSEPQTLQ-MRPVJXBNSA-N Marvin 26.1 7 2026-09-22 +91232 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-22 +91232 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-22 +91232 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-22 +91233 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-22 +91233 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-22 +91233 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +91234 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-22 +91234 InChI InChI=1S/C33H50N5O9P/c34-31-28-32(36-22-35-31)38(23-37-28)33-30(42)29(41)26(46-33)21-45-48(43,44)47-27(40)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-24-17-19-25(39)20-18-24/h17-20,22-23,26,29-30,33,39,41-42H,1-16,21H2,(H,43,44)(H2,34,35,36)/t26-,29-,30-,33-/m1/s1 C33H50N5O9P 0 Marvin 26.1 7 2026-09-22 +91234 InChIKey SNPFUIGRBWOCGB-FTBITJBVSA-N Marvin 26.1 7 2026-09-22 +91235 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C35H54N5O9P 0 Marvin 26.1 7 2026-09-22 +91235 InChI InChI=1S/C35H54N5O9P/c36-33-30-34(38-24-37-33)40(25-39-30)35-32(44)31(43)28(48-35)23-47-50(45,46)49-29(42)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-26-19-21-27(41)22-20-26/h19-22,24-25,28,31-32,35,41,43-44H,1-18,23H2,(H,45,46)(H2,36,37,38)/t28-,31-,32-,35-/m1/s1 C35H54N5O9P 0 Marvin 26.1 7 2026-09-22 +91235 InChIKey XXXMYDPTLCPNMO-CQFMLMEWSA-N Marvin 26.1 7 2026-09-22 +91236 SMILE Oc1ccc(CCCCCCCCCCCCCCCCCCC([O-])=O)cc1 C25H41O3 -1 Marvin 26.1 7 2026-09-22 +91236 InChI InChI=1S/C25H42O3/c26-24-21-19-23(20-22-24)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-25(27)28/h19-22,26H,1-18H2,(H,27,28)/p-1 C25H41O3 -1 Marvin 26.1 7 2026-09-22 +91236 InChIKey IJOZORVJRYYXLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +91252 SMILE OCC1=C[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C7H11O8P -2 Marvin 26.1 7 2026-09-22 +91252 InChI InChI=1S/C7H13O8P/c8-2-3-1-4(15-16(12,13)14)6(10)7(11)5(3)9/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1 C7H11O8P -2 Marvin 26.1 7 2026-09-22 +91252 InChIKey YLYKAEKEKWAWLH-VZFHVOOUSA-L Marvin 26.1 7 2026-09-22 +91253 SMILE OCC1=C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C17H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +91253 InChI InChI=1S/C17H24N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1 C17H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +91253 InChIKey STOVSKSFMBMYKA-WPOGMVEHSA-L Marvin 26.1 7 2026-09-22 +91254 SMILE [O-]C(=O)P([O-])([O-])=O CO5P -3 Marvin 26.1 7 2026-09-22 +91254 InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO5P -3 Marvin 26.1 7 2026-09-22 +91254 InChIKey ZJAOAACCNHFJAH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +91255 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +91255 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +91255 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +91294 SMILE OCCCCCCC(O)CCCCCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +91294 InChI InChI=1S/C18H36O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h17,19-20H,1-16H2,(H,21,22)/p-1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +91294 InChIKey ILQLNMYYQUJEBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +91295 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +91295 InChI InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b12-9-/t17-/m1/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +91295 InChIKey WBHHMMIMDMUBKC-QJWNTBNXSA-M Marvin 26.1 7 2026-09-22 +91300 SMILE OCCCCCC[C@@H](O)C\C=C/CCCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +91300 InChI InChI=1S/C18H34O4/c19-16-12-8-7-10-14-17(20)13-9-5-3-1-2-4-6-11-15-18(21)22/h5,9,17,19-20H,1-4,6-8,10-16H2,(H,21,22)/p-1/b9-5-/t17-/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +91300 InChIKey CZPHPIIPERYZSA-OOYWPUHTSA-M Marvin 26.1 7 2026-09-22 +91301 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +91301 InChI InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,11-9-,15-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +91301 InChIKey YKIUQPPQZSVUED-OBYDOTQASA-M Marvin 26.1 7 2026-09-22 +91306 SMILE CC(C)CC(O)CC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +91306 InChI InChI=1S/C27H44O3/c1-18(2)15-23(29)17-27(5,30)25-13-12-24-20(7-6-14-26(24,25)4)9-10-21-16-22(28)11-8-19(21)3/h9-10,18,22-25,28-30H,3,6-8,11-17H2,1-2,4-5H3/b20-9+,21-10-/t22-,23?,24-,25-,26-,27-/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +91306 InChIKey PFGAVEWICNHWDW-OZCLJXQISA-N Marvin 26.1 7 2026-09-22 +91307 SMILE CC(C)C(O)C(O)CC(C)(O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +9162 InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-22 +9171 SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-22 +9171 InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-22 +9171 InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +9192 SMILE C[C@@H]1CC(=O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-22 +9192 InChI InChI=1S/C15H22O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-13H,1,5-6,8-9H2,2-4H3/t12-,13-,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +9192 InChIKey FGCUSSRGQNHZRW-UMVBOHGHSA-N Marvin 26.1 7 2026-09-22 +920 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +920 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H60O18 0 Marvin 26.1 7 2026-09-22 +9271 InChIKey UEDUENGHJMELGK-HYDKPPNVSA-N Marvin 26.1 7 2026-09-22 +9349 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-22 +9349 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-22 +9349 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +9380 SMILE COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H24O9 0 Marvin 26.1 7 2026-09-22 +9380 InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H24O9 0 Marvin 26.1 7 2026-09-22 +9380 InChIKey QJVXKWHHAMZTBY-GCPOEHJPSA-N Marvin 26.1 7 2026-09-22 +9402 SMILE CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +9402 InChI InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +9402 InChIKey GGGUGZHBAOMSFJ-GADYQYKKSA-N Marvin 26.1 7 2026-09-22 +9407 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +9407 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +9407 InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-L Marvin 26.1 7 2026-09-22 +9457 SMILE CC(C)=C1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-22 +9457 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-22 +9457 InChIKey MOYAFQVGZZPNRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +9470 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-22 +9470 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-22 +9470 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-22 +9493 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C C30H52O 0 Marvin 26.1 7 2026-09-22 +9493 InChI InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C30H52O 0 Marvin 26.1 7 2026-09-22 +9493 InChIKey BFNSRKHIVITRJP-VJBYBJRLSA-N Marvin 26.1 7 2026-09-22 +9555 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +9555 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +9555 InChIKey DQYLUXSLBKMGQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +957 SMILE Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +957 InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +957 InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +9595 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +9595 InChI InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +9595 InChIKey GMBQZIIUCVWOCD-MFRNJXNGSA-N Marvin 26.1 7 2026-09-22 +9638 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H54 0 Marvin 26.1 7 2026-09-22 +9638 InChI InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H54 0 Marvin 26.1 7 2026-09-22 +9638 InChIKey AIBOHNYYKWYQMM-MXBSLTGDSA-N Marvin 26.1 7 2026-09-22 +9661 SMILE CC(=O)OCC(COC(C)=O)OC(C)=O C9H14O6 0 Marvin 26.1 7 2026-09-22 +9661 InChI InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 C9H14O6 0 Marvin 26.1 7 2026-09-22 +9661 InChIKey URAYPUMNDPQOKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +98 SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 +98 InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +98 InChIKey CDOSHBSSFJOMGT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +99 SMILE Oc1ccc2[C@@H]3Oc4cc5OCOc5cc4[C@@H]3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-22 +99 InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1 C16H12O5 0 Marvin 26.1 7 2026-09-22 +99 InChIKey HUKSJTUUSUGIDC-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv index 96658db6..12539ed8 100644 --- a/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv +++ b/Biochemistry/Structures/KEGG/protonations/marvin_26.1_ph7.tsv @@ -1,46912 +1,46912 @@ external_id type structure formula charge tool tool_version ph generated_on -C00001 SMILE O H2O 0 Marvin 26.1 7 2026-09-18 -C00001 InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 -C00001 InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00002 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 -C00002 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 -C00002 InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C00003 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -C00003 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -C00003 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-18 -C00004 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -C00004 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -C00004 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 -C00005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -C00005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -C00005 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 -C00006 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -C00006 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -C00006 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 -C00007 SMILE O=O O2 0 Marvin 26.1 7 2026-09-18 -C00007 InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-18 -C00007 InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -C00008 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -C00008 InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -C00009 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -C00009 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -C00009 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00010 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -C00010 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -C00010 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 -C00011 SMILE O=C=O CO2 0 Marvin 26.1 7 2026-09-18 -C00011 InChI InChI=1S/CO2/c2-1-3 CO2 0 Marvin 26.1 7 2026-09-18 -C00011 InChIKey CURLTUGMZLYLDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00013 SMILE OP([O-])(=O)OP([O-])([O-])=O HO7P2 -3 Marvin 26.1 7 2026-09-18 -C00013 InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 HO7P2 -3 Marvin 26.1 7 2026-09-18 -C00013 InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C00014 SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 -C00014 InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 -C00014 InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00015 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -C00015 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -C00015 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -C00016 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-18 -C00016 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-18 -C00016 InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 -C00018 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -C00018 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -C00018 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00019 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -C00019 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -C00019 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 -C00020 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -C00020 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -C00020 InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -C00021 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -C00021 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -C00021 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 -C00022 SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 -C00022 InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-18 -C00022 InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00023 SMILE [Fe] Fe 0 Marvin 26.1 7 2026-09-18 -C00023 InChI InChI=1S/Fe Fe 0 Marvin 26.1 7 2026-09-18 -C00023 InChIKey XEEYBQQBJWHFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00024 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00024 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00024 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-18 -C00025 SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -C00025 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -C00025 InChIKey WHUUTDBJXJRKMK-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C00026 SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 -C00026 InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 -C00026 InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00027 SMILE OO H2O2 0 Marvin 26.1 7 2026-09-18 -C00027 InChI InChI=1S/H2O2/c1-2/h1-2H H2O2 0 Marvin 26.1 7 2026-09-18 -C00027 InChIKey MHAJPDPJQMAIIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00029 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -C00029 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -C00029 InChIKey HSCJRCZFDFQWRP-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 -C00031 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00031 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00031 InChIKey WQZGKKKJIJFFOK-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -C00032 SMILE 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InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-18 -C00317 InChIKey WMGFVAGNIYUEEP-WUYNJSITSA-N Marvin 26.1 7 2026-09-18 -C00318 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 -C00318 InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 -C00318 InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -C00319 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -C00319 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -C00319 InChIKey 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InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C00323 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 -C00324 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-18 -C00324 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-18 -C00324 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00325 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -C00325 InChI 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[NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C00329 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C00329 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-18 -C00330 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -C00330 InChI InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -C00330 InChIKey YKBGVTZYEHREMT-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -C00331 SMILE [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12 C11H8NO3 -1 Marvin 26.1 7 2026-09-18 -C00331 InChI InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 C11H8NO3 -1 Marvin 26.1 7 2026-09-18 -C00331 InChIKey RSTKLPZEZYGQPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00332 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C00332 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C00332 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -C00333 SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C00333 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C00333 InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-18 -C00334 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C00334 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C00334 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00337 SMILE [O-]C(=O)[C@@H]1CC([O-])=NC([O-])=[NH+]1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -C00337 InChI InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -C00337 InChIKey UFIVEPVSAGBUSI-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C00339 SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -C00341 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C00341 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C00341 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-18 -C00342 SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -C00343 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -C00344 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -C00345 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -C00345 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -C00345 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 -C00346 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -C00346 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -C00346 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00347 SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 -C00348 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -C00348 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 -C00348 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 -C00349 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -C00349 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -C00349 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00350 SMILE [NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 -C00352 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C00352 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C00352 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -C00353 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C00353 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C00353 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-18 -C00354 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C00354 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C00354 InChIKey RNBGYGVWRKECFJ-VRPWFDPXSA-J Marvin 26.1 7 2026-09-18 -C00355 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-18 -C00355 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-18 -C00355 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -C00356 SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C00356 InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C00356 InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-18 -C00357 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C00357 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C00357 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-18 -C00360 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -C00360 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -C00360 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -C00361 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -C00361 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -C00361 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -C00362 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -C00362 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -C00362 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -C00363 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -C00363 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -C00363 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -C00364 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -C00364 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -C00364 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -C00365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -C00365 InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -C00365 InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -C00366 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -C00366 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -C00366 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00370 SMILE OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-18 -C00370 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2 C17H28O 0 Marvin 26.1 7 2026-09-18 -C00370 InChIKey FPXSXMFOYWRHDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00371 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-18 -C00371 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-18 -C00371 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-18 -C00373 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CC(C)C)N=C(C)O)C([O-])=NCC([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C([O-])=NC C27H44N6O6 -4 Marvin 26.1 7 2026-09-18 -C00373 InChI InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/p-4/t17-,19-,20-,22-,23-/m0/s1 C27H44N6O6 -4 Marvin 26.1 7 2026-09-18 -C00373 InChIKey DPUYCSDGMSDKKV-MKBYFEBXSA-J Marvin 26.1 7 2026-09-18 -C00375 SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -C00376 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -C00376 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 -C00376 InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -C00378 SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-18 -C00378 InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-18 -C00378 InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00379 SMILE OC[C@H](O)[C@@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00379 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00379 InChIKey HEBKCHPVOIAQTA-SCDXWVJYSA-N Marvin 26.1 7 2026-09-18 -C00380 SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 -C00380 InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 -C00380 InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00383 SMILE [O-]C(=O)CC([O-])=O C3H2O4 -2 Marvin 26.1 7 2026-09-18 -C00383 InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C3H2O4 -2 Marvin 26.1 7 2026-09-18 -C00383 InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00384 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2[*])[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H29N4O5 4 Marvin 26.1 7 2026-09-18 -C00385 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -C00385 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -C00385 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00386 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -C00386 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -C00386 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C00387 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -C00387 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -C00387 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -C00388 SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-18 -C00388 InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-18 -C00388 InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C00389 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C00389 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C00389 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00392 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -C00392 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -C00392 InChIKey FBPFZTCFMRRESA-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 -C00394 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -C00394 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -C00394 InChIKey JAGVZTPGBCMIPN-IKVBDKFJSA-L Marvin 26.1 7 2026-09-18 -C00395 SMILE CC1(C)S[C@@H]2[C@H](NC([*])=O)C(=O)N2[C@H]1C([O-])=O C9H10N2O4S -1 Marvin 26.1 7 2026-09-18 -C00396 SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 -C00396 InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 -C00396 InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00397 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -C00397 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -C00397 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 -C00398 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C00398 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C00398 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00400 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 2026-09-18 -C00400 InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 -C00400 InChIKey NOOLISFMXDJSKH-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -C00402 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -C00402 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -C00402 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -C00405 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -C00406 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C00406 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C00406 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 -C00407 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C00407 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C00407 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -C00408 SMILE [O-]C(=O)[C@@H]1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C00408 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C00408 InChIKey HXEACLLIILLPRG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C00409 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-18 -C00409 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-18 -C00409 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00410 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 -C00410 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C00410 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-18 -C00411 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C00411 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C00411 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 -C00412 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00412 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00412 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -C00413 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-18 -C00413 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-18 -C00413 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 -C00414 SMILE O=C1CCCCC1 C6H10O 0 Marvin 26.1 7 2026-09-18 -C00414 InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C6H10O 0 Marvin 26.1 7 2026-09-18 -C00414 InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00415 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -C00415 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -C00415 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -C00416 SMILE [O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H5O8P -2 Marvin 26.1 7 2026-09-18 -C00417 SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 -C00417 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C6H3O6 -3 Marvin 26.1 7 2026-09-18 -C00417 InChIKey GTZCVFVGUGFEME-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 -C00418 SMILE CC(O)(CCO)CC([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C00418 InChI InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C00418 InChIKey KJTLQQUUPVSXIM-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -C00422 SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -C00423 SMILE [O-]C(=O)\C=C\c1ccccc1 C9H7O2 -1 Marvin 26.1 7 2026-09-18 -C00423 InChI InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/p-1/b7-6+ C9H7O2 -1 Marvin 26.1 7 2026-09-18 -C00423 InChIKey WBYWAXJHAXSJNI-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 -C00424 SMILE C[C@H](O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-18 -C00424 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m0/s1 C3H6O2 0 Marvin 26.1 7 2026-09-18 -C00424 InChIKey BSABBBMNWQWLLU-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C00427 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C00427 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C00427 InChIKey YIBNHAJFJUQSRA-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 -C00429 SMILE [O-]C1=NC([O-])=[NH+]CC1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C00429 InChI InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C00429 InChIKey OIVLITBTBDPEFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00430 SMILE [NH3+]CC(=O)CCC([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C00430 InChI InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C00430 InChIKey ZGXJTSGNIOSYLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00431 SMILE [NH3+]CCCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C00431 InChI InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C00431 InChIKey JJMDCOVWQOJGCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00433 SMILE [O-]C(=O)C(=O)CCC=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 -C00433 InChI InChI=1S/C5H6O4/c6-3-1-2-4(7)5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -C00433 InChIKey VHKNBDIQDAXGBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00436 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 -C00436 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 -C00436 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00437 SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C00437 InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C00437 InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C00438 SMILE [O-]C(=O)C[C@H](NC([O-])=[NH2+])C([O-])=O C5H6N2O5 -2 Marvin 26.1 7 2026-09-18 -C00438 InChI InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/p-2/t2-/m0/s1 C5H6N2O5 -2 Marvin 26.1 7 2026-09-18 -C00438 InChIKey HLKXYZVTANABHZ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C00439 SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C00439 InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C00439 InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C00440 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -C00440 InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -C00440 InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -C00441 SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C00441 InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C00441 InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C00445 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2C(C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 -C00445 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12?,13-/m0/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-18 -C00445 InChIKey MEANFMOQMXYMCT-ABLWVSNPSA-M Marvin 26.1 7 2026-09-18 -C00446 SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C00446 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C00446 InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 -C00447 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C00447 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C00447 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 -C00448 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -C00448 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -C00448 InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-18 -C00449 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -C00449 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -C00449 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -C00450 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -C00450 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -C00450 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -C00451 SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 -C00451 InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C6H5O7 -3 Marvin 26.1 7 2026-09-18 -C00451 InChIKey ODBLHEXUDAPZAU-ZAFYKAAXSA-K Marvin 26.1 7 2026-09-18 -C00454 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -C00455 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -C00455 InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -C00455 InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 -C00458 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -C00458 InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -C00458 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 -C00459 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 -C00459 InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 -C00459 InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-18 -C00460 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -C00460 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -C00460 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -C00462 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -C00463 SMILE c1cc2ccccc2[nH]1 C8H7N 0 Marvin 26.1 7 2026-09-18 -C00463 InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H C8H7N 0 Marvin 26.1 7 2026-09-18 -C00463 InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00466 SMILE CC(O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -C00466 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -C00466 InChIKey ROWKJAVDOGWPAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00468 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-18 -C00468 InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-18 -C00468 InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N Marvin 26.1 7 2026-09-18 -C00469 SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-18 -C00469 InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-18 -C00469 InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00472 SMILE O=C1C=CC(=O)C=C1 C6H4O2 0 Marvin 26.1 7 2026-09-18 -C00472 InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 -C00472 InChIKey AZQWKYJCGOJGHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00473 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -C00473 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -C00473 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -C00474 SMILE OC[C@H](O)[C@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00474 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00474 InChIKey HEBKCHPVOIAQTA-ZXFHETKHSA-N Marvin 26.1 7 2026-09-18 -C00475 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -C00475 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -C00475 InChIKey UHDGCWIWMRVCDJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -C00476 SMILE O[C@@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C00476 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C00476 InChIKey SRBFZHDQGSBBOR-AGQMPKSLSA-N Marvin 26.1 7 2026-09-18 -C00477 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 -C00477 InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 -C00477 InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-18 -C00478 SMILE OC[C@@H]1OC=C([O-])[C@H](O)[C@H]1O C6H9O5 -1 Marvin 26.1 7 2026-09-18 -C00478 InChI InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,4-10H,1H2/p-1/t4-,5-,6-/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 -C00478 InChIKey CXKKSSKKIOZUNR-ZLUOBGJFSA-M Marvin 26.1 7 2026-09-18 -C00479 SMILE CCC=O C3H6O 0 Marvin 26.1 7 2026-09-18 -C00479 InChI InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3 C3H6O 0 Marvin 26.1 7 2026-09-18 -C00479 InChIKey NBBJYMSMWIIQGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00481 SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-18 -C00481 InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-18 -C00481 InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00482 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O C11H11O5 -1 Marvin 26.1 7 2026-09-18 -C00482 InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C11H11O5 -1 Marvin 26.1 7 2026-09-18 -C00482 InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -C00483 SMILE [NH3+]CCc1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -C00483 InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -C00483 InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00484 SMILE [*]C(=O)Nc1ccccc1 C7H6NO 0 Marvin 26.1 7 2026-09-18 -C00486 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -C00486 InChI 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-C00489 InChIKey JFCQEDHGNNZCLN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00490 SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C00490 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C00490 InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00491 SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -C00491 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -C00491 InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -C00492 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -C00492 InChI InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -C00492 InChIKey MUPFEKGTMRGPLJ-ZQSKZDJDSA-N Marvin 26.1 7 2026-09-18 -C00493 SMILE O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H9O5 -1 Marvin 26.1 7 2026-09-18 -C00493 InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 -C00493 InChIKey JXOHGGNKMLTUBP-HSUXUTPPSA-M Marvin 26.1 7 2026-09-18 -C00494 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-18 -C00494 InChI InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1 C19H42N5O7 5 Marvin 26.1 7 2026-09-18 -C00494 InChIKey URWAJWIAIPFPJE-YFMIWBNJSA-S Marvin 26.1 7 2026-09-18 -C00495 SMILE COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O C17H16O7 0 Marvin 26.1 7 2026-09-18 -C00495 InChI InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3 C17H16O7 0 Marvin 26.1 7 2026-09-18 -C00495 InChIKey YJRLSCDUYLRBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00497 SMILE O[C@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -C00497 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -C00497 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -C00498 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -C00498 InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -C00498 InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 -C00499 SMILE [O-]C(=[NH2+])NC(NC([O-])=[NH2+])C([O-])=O C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 -C00499 InChI InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 -C00499 InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00500 SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -C00500 InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -C00500 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 -C00501 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -C00501 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -C00501 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 -C00502 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -C00502 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -C00502 InChIKey QXKAIJAYHKCRRA-FLRLBIABSA-M Marvin 26.1 7 2026-09-18 -C00503 SMILE OC[C@H](O)[C@H](O)CO C4H10O4 0 Marvin 26.1 7 2026-09-18 -C00503 InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ C4H10O4 0 Marvin 26.1 7 2026-09-18 -C00503 InChIKey UNXHWFMMPAWVPI-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -C00504 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 -C00504 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 -C00504 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -C00506 SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -C00506 InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -C00506 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C00507 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C00507 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C00507 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 -C00508 SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C00508 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C00508 InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-18 -C00509 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C00509 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C00509 InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C00510 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00510 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00510 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 -C00511 SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-18 -C00511 InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 -C00511 InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00512 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00512 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C00513 SMILE OCC(O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -C00513 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -C00513 InChIKey HHPOUCCVONEPRK-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 -C00514 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -C00514 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -C00514 InChIKey RGHNJXZEOKUKBD-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 -C00515 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -C00515 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -C00515 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 -C00517 SMILE CCCCCCCCCCCCCCCC=O C16H32O 0 Marvin 26.1 7 2026-09-18 -C00517 InChI InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 C16H32O 0 Marvin 26.1 7 2026-09-18 -C00517 InChIKey NIOYUNMRJMEDGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00519 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00519 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00519 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00521 SMILE CC(=C)[C@H]1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 -C00521 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 -C00521 InChIKey XMGQYMWWDOXHJM-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -C00522 SMILE CC(C)(CO)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C00522 InChI InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C00522 InChIKey OTOIIPJYVQJATP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C00523 SMILE 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InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/p-1/t5-,6+,8+/m0/s1 C9H11N2O5 -1 Marvin 26.1 7 2026-09-18 -C00526 InChIKey MXHRCPNRJAMMIM-SHYZEUOFSA-M Marvin 26.1 7 2026-09-18 -C00527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C00527 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C00527 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-18 -C00528 SMILE 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C00531 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C00531 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 -C00532 SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00532 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 -C00532 InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -C00533 SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-18 -C00533 InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-18 -C00533 InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00534 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -C00534 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -C00534 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00535 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 -C00535 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -C00535 InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 -C00536 SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-18 -C00536 InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-18 -C00536 InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C00538 SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 -C00539 SMILE [O-]C(=O)c1ccccc1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 -C00539 InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-18 -C00539 InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00540 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00540 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00540 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 -C00541 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -C00541 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -C00541 InChIKey ASARMUCNOOHMLO-FSANSEACSA-L Marvin 26.1 7 2026-09-18 -C00542 SMILE [NH3+]C(CCSCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C00542 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C00542 InChIKey ILRYLPWNYFXEMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00543 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 -C00543 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 -C00543 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00544 SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C00544 InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C00544 InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00545 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -C00545 InChI 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InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -C00735 InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-18 -C00736 SMILE [NH3+]C(CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00736 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00736 InChIKey XUJNEKJLAYXESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00737 SMILE OC[C@H]1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00737 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00737 InChIKey WQZGKKKJIJFFOK-KNZZERQRSA-N Marvin 26.1 7 2026-09-18 -C00738 SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00738 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00738 InChIKey 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Marvin 26.1 7 2026-09-18 -C00777 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 -C00777 InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-18 -C00778 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 -C00779 SMILE O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -C00779 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -C00779 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C00780 SMILE [NH3+]CCc1c[nH]c2ccc(O)cc12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -C00780 InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -C00780 InChIKey QZAYGJVTTNCVMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00783 SMILE C[NH+]1C2CCC1CC(=O)C2 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C9H14NO3 1 Marvin 26.1 7 2026-09-18 -C00788 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C00789 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -C00789 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -C00789 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 -C00791 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-18 -C00791 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-18 -C00791 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00792 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -C00792 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -C00792 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 -C00793 SMILE [NH3+][C@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00793 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -C00793 InChIKey XUJNEKJLAYXESH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -C00794 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -C00794 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -C00794 InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 -C00795 SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00795 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00795 InChIKey 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InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00798 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 -C00799 SMILE O=C1C(=COc2ccccc12)c1ccccc1 C15H10O2 0 Marvin 26.1 7 2026-09-18 -C00799 InChI InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-18 -C00799 InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00800 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -C00800 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -C00800 InChIKey RGHNJXZEOKUKBD-QTBDOELSSA-M Marvin 26.1 7 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InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 -C00827 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C00827 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C00827 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-18 -C00829 SMILE c1ccc2ccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 -C00829 InChI InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 -C00829 InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00830 SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 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InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 -C00832 InChIKey UOZODPSAJZTQNH-LSWIJEOBSA-S Marvin 26.1 7 2026-09-18 -C00835 SMILE C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -C00835 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -C00835 InChIKey VPVOXUSPXFPWBN-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C00836 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 -C00836 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 -C00836 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 -C00837 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O C8H20N6O4 2 Marvin 26.1 7 2026-09-18 -C00837 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6- C8H20N6O4 2 Marvin 26.1 7 2026-09-18 -C00837 InChIKey MSXMXWJPFIDEMT-FAEUDGQSSA-P Marvin 26.1 7 2026-09-18 -C00839 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C00841 SMILE Oc1c2OC(=O)C=Cc2cc2ccoc12 C11H6O4 0 Marvin 26.1 7 2026-09-18 -C00841 InChI InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H C11H6O4 0 Marvin 26.1 7 2026-09-18 -C00841 InChIKey JWVYQQGERKEAHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00842 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C00842 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C00842 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 -C00843 SMILE CC(C)[C@@H]1CC[C@@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 -C00843 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -C00843 InChIKey NFLGAXVYCFJBMK-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 -C00844 SMILE OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 -C00844 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 -C00844 InChIKey ZKSZEJFBGODIJW-GMDXDWKASA-N Marvin 26.1 7 2026-09-18 -C00845 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C00845 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C00845 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 -C00846 SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -C00846 InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -C00846 InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00847 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C00847 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C00847 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00848 SMILE CC1(C)OC2(C)CCC1CC2=O C10H16O2 0 Marvin 26.1 7 2026-09-18 -C00848 InChI InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C00848 InChIKey CCBAAZXPXFYPBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00849 SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -C00849 InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -C00849 InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00850 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 -C00850 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 -C00850 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00852 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 -C00852 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 -C00852 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 -C00853 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -C00853 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -C00853 InChIKey OMAOKVYASDIYQG-FSANSEACSA-L Marvin 26.1 7 2026-09-18 -C00854 SMILE OC1CCCCC1 C6H12O 0 Marvin 26.1 7 2026-09-18 -C00854 InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C6H12O 0 Marvin 26.1 7 2026-09-18 -C00854 InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00855 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -C00855 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -C00855 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -C00857 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -C00857 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -C00857 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 -C00858 SMILE COc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C16H11O4 -1 Marvin 26.1 7 2026-09-18 -C00858 InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 -C00858 InChIKey HKQYGTCOTHHOMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00859 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 -C00859 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -C00859 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 -C00860 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 -C00860 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-18 -C00860 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 -C00861 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 -C00861 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C00861 InChIKey QZNPNKJXABGCRC-FUTKDDECSA-N Marvin 26.1 7 2026-09-18 -C00862 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -C00862 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -C00862 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-18 -C00863 SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -C00864 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=O C9H15NO5 -2 Marvin 26.1 7 2026-09-18 -C00864 InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-2/t7-/m0/s1 C9H15NO5 -2 Marvin 26.1 7 2026-09-18 -C00864 InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 -C00865 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 -C00869 SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -C00869 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -C00869 InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00870 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 -C00870 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 -C00870 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00872 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -C00872 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -C00872 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00873 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -C00873 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -C00873 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 -C00875 SMILE [O-]C(=O)C1=C(C[*])CS[C@@H]2[C@H](N[*])C(=O)N12 C8H7N2O3S -1 Marvin 26.1 7 2026-09-18 -C00876 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(O)cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H29N5O18P -7 Marvin 26.1 7 2026-09-18 -C00876 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-7/t12-,16-,17-,19-,20+,23-/m0/s1 C29H29N5O18P -7 Marvin 26.1 7 2026-09-18 -C00876 InChIKey GEHSZWRGPHDXJO-NALJQGANSA-G Marvin 26.1 7 2026-09-18 -C00877 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00877 InChI 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InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00888 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -C00891 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O C21H34O 0 Marvin 26.1 7 2026-09-18 -C00891 InChI InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H34O 0 Marvin 26.1 7 2026-09-18 -C00891 InChIKey UJWPMRYSXHLYMB-GCOKGBOCSA-N Marvin 26.1 7 2026-09-18 -C00892 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 -C00892 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 -C00892 InChIKey DBMUNIJZUYVPCQ-GCOKGBOCSA-N Marvin 26.1 7 2026-09-18 -C00893 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -C00894 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00894 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C00894 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -C00896 SMILE Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)CCl C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-18 -C00896 InChI InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/p+1/t13-/m0/s1 C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-18 -C00896 InChIKey RDFCSSHDJSZMTQ-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C00897 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C00897 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C00897 InChIKey GUBGYTABKSRVRQ-ASMJPISFSA-N Marvin 26.1 7 2026-09-18 -C00898 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 -C00898 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-18 -C00898 InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 -C00899 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -C00899 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -C00899 InChIKey FPIPGXGPPPQFEQ-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 -C00900 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -C00900 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -C00900 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00902 SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C00902 InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C00902 InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00903 SMILE O=C\C=C\c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-18 -C00903 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ 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Marvin 26.1 7 2026-09-18 -C00905 InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 -C00906 SMILE CC1C[NH+]=C([O-])N=C1[O-] C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C00906 InChI InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C00906 InChIKey NBAKTGXDIBVZOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00908 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -C00908 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -C00908 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 -C00909 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C00909 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C00909 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-18 -C00911 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 -C00913 SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 -C00913 InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 -C00913 InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00915 SMILE C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 C24H22N2 2 Marvin 26.1 7 2026-09-18 -C00915 InChI InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C24H22N2 2 Marvin 26.1 7 2026-09-18 -C00915 InChIKey LUAZZOXZPVVGSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00916 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 -C00916 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 -C00916 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 -C00918 SMILE OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 -C00918 InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/p-1/t8-,9-/m1/s1 C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-18 -C00918 InChIKey WIIZWVCIJKGZOK-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 -C00919 SMILE C[N+](C)(C)CCO[S-](=O)(=O)=O C5H13NO4S 0 Marvin 26.1 7 2026-09-18 -C00919 InChI InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 C5H13NO4S 0 Marvin 26.1 7 2026-09-18 -C00919 InChIKey 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InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 -C00921 InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00922 SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -C00922 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-18 -C00922 InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 -C00927 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -C00927 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -C00927 InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L Marvin 26.1 7 2026-09-18 -C00928 SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-18 -C00928 InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-18 -C00928 InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00931 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -C00931 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -C00931 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C00933 SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-18 -C00933 InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-18 -C00933 InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C00935 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C00935 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C00935 InChIKey DQQDLYVHOTZLOR-MGYZEILKSA-K Marvin 26.1 7 2026-09-18 -C00936 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00936 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C00936 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 -C00937 SMILE C[C@@H](O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-18 -C00937 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1 C3H6O2 0 Marvin 26.1 7 2026-09-18 -C00937 InChIKey BSABBBMNWQWLLU-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C00939 SMILE NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=[NH2+])N1 C10H15N6O4 1 Marvin 26.1 7 2026-09-18 -C00939 InChI InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/p+1/t3-,5-,6-,9-/m1/s1 C10H15N6O4 1 Marvin 26.1 7 2026-09-18 -C00939 InChIKey ZDTFMPXQUSBYRL-UUOKFMHZSA-O Marvin 26.1 7 2026-09-18 -C00940 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -C00940 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -C00940 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C00941 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -C00941 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -C00941 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -C00942 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -C00942 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -C00942 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -C00943 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -C00943 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -C00943 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -C00944 SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 -C00944 InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 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InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 -C00976 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 -C00977 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-18 -C00977 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 -C00977 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -C00978 SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -C00978 InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -C00978 InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C00979 SMILE 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O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 -C00992 InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 -C00992 InChIKey YOZNUFWCRFCGIH-UVKKECPRSA-L Marvin 26.1 7 2026-09-18 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InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -C01001 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-18 -C01002 SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C01002 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C01002 InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01003 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C01004 SMILE C[n+]1cccc(c1)C([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 -C01004 InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 -C01004 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OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C01009 InChI InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/p-3/t6-,7-,8-,10-,11+,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C01009 InChIKey MEJLHDUXDMCALH-GUBZJDGZSA-K Marvin 26.1 7 2026-09-18 -C01010 SMILE [O-]C(=[NH2+])NC([O-])=O C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 -C01010 InChI InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 C2H3N2O3 -1 Marvin 26.1 7 2026-09-18 -C01010 InChIKey AVWRKZWQTYIKIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01011 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C01011 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C01011 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-18 -C01012 SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-18 -C01012 InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 -C01012 InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C01013 SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -C01013 InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 -C01013 InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01014 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 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InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C01018 InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 -C01019 SMILE C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C01019 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C01019 InChIKey SHZGCJCMOBCMKK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 -C01020 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -C01020 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -C01020 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01021 SMILE [NH3+][C@@H](C[*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -C01023 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-18 -C01023 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-18 -C01023 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 -C01024 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 -C01024 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 -C01024 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C01025 SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 -C01026 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C01026 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C01026 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01028 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-18 -C01028 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-18 -C01028 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C01029 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 -C01029 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 -C01029 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C01031 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 -C01031 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-18 -C01031 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C01032 SMILE O[C@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -C01033 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C01033 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C01033 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-18 -C01034 SMILE CC12CCCC1C1CC=C3CC(=O)CCC3(C)C1CC2 C19H28O 0 Marvin 26.1 7 2026-09-18 -C01034 InChI InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,15-17H,3-4,6-12H2,1-2H3 C19H28O 0 Marvin 26.1 7 2026-09-18 -C01034 InChIKey BTWXCZBMTLSXQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01035 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -C01035 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -C01035 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01036 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C01036 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C01036 InChIKey GACSIVHAIFQKTC-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -C01037 SMILE CC([NH3+])C([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -C01037 InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -C01037 InChIKey KCEGBPIYGIWCDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01040 SMILE OC[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C01040 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -C01040 InChIKey SXZYCXMUPBBULW-SKNVOMKLSA-N Marvin 26.1 7 2026-09-18 -C01041 SMILE OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C01041 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C01041 InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-M Marvin 26.1 7 2026-09-18 -C01042 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01042 InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01042 InChIKey OTCCIMWXFLJLIA-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -C01043 SMILE CN(CC([O-])=O)C([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C01043 InChI InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C01043 InChIKey SREKYKXYSQMOIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01044 SMILE [O-]C=N[C@@H](CC([O-])=O)C([O-])=O C5H4NO5 -3 Marvin 26.1 7 2026-09-18 -C01044 InChI InChI=1S/C5H7NO5/c7-2-6-3(5(10)11)1-4(8)9/h2-3H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/t3-/m0/s1 C5H4NO5 -3 Marvin 26.1 7 2026-09-18 -C01044 InChIKey MQUUQXIFCBBFDP-VKHMYHEASA-K Marvin 26.1 7 2026-09-18 -C01045 SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01045 InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01045 InChIKey ADZLWSMFHHHOBV-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -C01046 SMILE C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -C01046 InChI InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -C01046 InChIKey XLBVNMSMFQMKEY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C01047 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -C01047 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -C01047 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C01050 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -C01050 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -C01050 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 -C01051 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -C01051 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -C01051 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C01053 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C01053 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C01053 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C01054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -C01054 InChI InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C01054 InChIKey QYIMSPSDBYKPPY-RSKUXYSASA-N Marvin 26.1 7 2026-09-18 -C01056 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C01056 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C01056 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C01059 SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 -C01059 InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -C01059 InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01060 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -C01060 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -C01060 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C01061 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C01061 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C01061 InChIKey GACSIVHAIFQKTC-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -C01062 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C01062 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C01062 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-18 -C01063 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01063 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01063 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -C01064 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 -C01066 SMILE O=C1CCCC(=O)[CH-]1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 -C01066 InChI InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2/q-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 -C01066 InChIKey OXUZMGQKLDBBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01067 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-18 -C01067 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3+,4+,5-,6+/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-18 -C01067 InChIKey OKUVUONOJCDUJY-PHYPRBDBSA-M Marvin 26.1 7 2026-09-18 -C01068 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C01068 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C01068 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -C01069 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -C01069 InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -C01069 InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 -C01073 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-18 -C01073 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-18 -C01073 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01075 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -C01075 InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -C01075 InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -C01076 SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -C01077 SMILE CC(=O)OCC[C@H]([NH3+])C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 -C01077 InChI InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 -C01077 InChIKey FCXZBWSIAGGPCB-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C01078 SMILE [*]NC(=O)[C@@H]1CCCN1C([*])=O C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -C01079 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -C01079 InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -C01079 InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01080 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 -C01080 InChI InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 -C01080 InChIKey IXPYGZIWHPPILV-NALJQGANSA-H Marvin 26.1 7 2026-09-18 -C01081 SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 -C01081 InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 -C01081 InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 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InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 -C01091 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 -C01092 SMILE CC([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 -C01092 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13) C9H17NO3 0 Marvin 26.1 7 2026-09-18 -C01092 InChIKey GUAHPAJOXVYFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01093 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -C01093 InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -C01093 InChIKey FSICMNGKCHFHGP-ZNLUKOTNSA-N Marvin 26.1 7 2026-09-18 -C01094 SMILE 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NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 -C01121 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-18 -C01121 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 -C01122 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -C01123 SMILE CC(=C)[C@H]1CCC(C)=C[C@@H]1O C10H16O 0 Marvin 26.1 7 2026-09-18 -C01123 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C01123 InChIKey OLAKPNFIICOONC-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 -C01124 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 2026-09-18 -C01124 InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -C01124 InChIKey HFSXHZZDNDGLQN-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 -C01125 SMILE CC1(C)COC(=O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-18 -C01125 InChI InChI=1S/C6H8O3/c1-6(2)3-9-5(8)4(6)7/h3H2,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 -C01125 InChIKey HRTOQFBQOFIFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01126 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 -C01126 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 -C01126 InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 -C01127 SMILE OC(CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 -C01127 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2 C5H4O6 -2 Marvin 26.1 7 2026-09-18 -C01127 InChIKey WXSKVKPSMAHCSG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01131 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -C01131 InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -C01131 InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-18 -C01132 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -C01132 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -C01132 InChIKey OVRNDRQMDRJTHS-KEWYIRBNSA-M Marvin 26.1 7 2026-09-18 -C01133 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C8H13NO7 -2 Marvin 26.1 7 2026-09-18 -C01133 InChI InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-2/t4-,5-,6-,7-/m1/s1 C8H13NO7 -2 Marvin 26.1 7 2026-09-18 -C01133 InChIKey LZKNVSNNPRQZJB-DBRKOABJSA-L Marvin 26.1 7 2026-09-18 -C01134 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 -C01134 InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-18 -C01134 InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-18 -C01136 SMILE CC(=O)SC(CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 -C01136 InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 -C01136 InChIKey ARGXEXVCHMNAQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01137 SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -C01137 InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -C01137 InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 -C01138 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -C01138 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -C01138 InChIKey BWVNOTYEDMJNDA-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 -C01139 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C01140 SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C01141 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C01142 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -C01142 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -C01142 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C01143 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -C01143 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -C01143 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 -C01144 SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C01144 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C01144 InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 -C01146 SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 -C01146 InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 -C01146 InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01147 SMILE OC1CCCCC1=O C6H10O2 0 Marvin 26.1 7 2026-09-18 -C01147 InChI InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 -C01147 InChIKey ODZTXUXIYGJLMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01149 SMILE C[N+](C)(C)CCCC=O C7H16NO 1 Marvin 26.1 7 2026-09-18 -C01149 InChI InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 C7H16NO 1 Marvin 26.1 7 2026-09-18 -C01149 InChIKey OITBLCDWXSXNCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01151 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -C01151 InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -C01151 InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 -C01152 SMILE Cn1cncc1C[C@H]([NH3+])C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -C01152 InChI InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -C01152 InChIKey JDHILDINMRGULE-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -C01153 SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -C01155 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -C01155 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -C01155 InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C01156 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -C01156 InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -C01156 InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C01157 SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C01157 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C01157 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InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-18 -C01201 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-18 -C01203 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)S[*] C18H33OS 0 Marvin 26.1 7 2026-09-18 -C01204 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 -C01204 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-18 -C01204 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-18 -C01205 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C01205 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C01205 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C01207 SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -C01207 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -C01207 InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01209 SMILE [O-]C(=O)CC(=O)S[*] C3H2O3S -1 Marvin 26.1 7 2026-09-18 -C01210 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C01210 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C01210 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01211 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3 1 Marvin 26.1 7 2026-09-18 -C01212 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 -C01212 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-18 -C01212 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-18 -C01213 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01213 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01213 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 -C01214 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C01214 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C01214 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-18 -C01215 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01215 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -C01215 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-18 -C01216 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C01216 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C01216 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-18 -C01217 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -C01217 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -C01217 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 -C01218 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -C01218 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -C01218 InChIKey ZKUSPPOKDDRMIU-JJYYJPOSSA-K Marvin 26.1 7 2026-09-18 -C01219 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -C01219 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -C01219 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 -C01220 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C01220 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C01220 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-18 -C01221 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C01221 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C01221 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-18 -C01222 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -C01222 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -C01222 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 -C01223 SMILE CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-18 -C01223 InChI InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1 C9H16N3O3 1 Marvin 26.1 7 2026-09-18 -C01223 InChIKey OZHCMJTXDLRZPF-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 -C01225 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-18 -C01225 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-18 -C01225 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-18 -C01226 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C01226 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C01226 InChIKey PMTMAFAPLCGXGK-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 -C01227 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -C01227 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -C01227 InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 -C01228 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 -C01228 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-18 -C01228 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-18 -C01229 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8P -1 Marvin 26.1 7 2026-09-18 -C01230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C01230 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C01230 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 -C01231 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C01231 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C01231 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-18 -C01233 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-18 -C01233 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 -C01233 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C01234 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -C01234 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -C01234 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01235 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01235 InChI InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01235 InChIKey VCWMRQDBPZKXKG-DXNLKLAMSA-N Marvin 26.1 7 2026-09-18 -C01236 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -C01236 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -C01236 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 -C01239 SMILE CC([O-])=N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O C8H16N2O5 0 Marvin 26.1 7 2026-09-18 -C01239 InChI InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-18 -C01239 InChIKey MCGXOCXFFNKASF-FMDGEEDCSA-N Marvin 26.1 7 2026-09-18 -C01240 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -C01241 SMILE C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C8H14NO8P 0 Marvin 26.1 7 2026-09-18 -C01242 SMILE [NH3+]CSCCC(S)CCCCC(=O)N[*] C9H20N2OS2 1 Marvin 26.1 7 2026-09-18 -C01243 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -C01243 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -C01243 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-18 -C01244 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -C01244 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -C01244 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01245 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -C01245 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -C01245 InChIKey MMWCIQZXVOZEGG-XJTPDSDZSA-H Marvin 26.1 7 2026-09-18 -C01247 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C01249 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C01249 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C01249 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01250 SMILE CC([O-])=N[C@@H](CCC=O)C([O-])=O C7H9NO4 -2 Marvin 26.1 7 2026-09-18 -C01250 InChI InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H9NO4 -2 Marvin 26.1 7 2026-09-18 -C01250 InChIKey BCPSFKBPHHBDAI-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -C01251 SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C01251 InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C01251 InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 -C01252 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C01252 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C01252 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01253 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2 0 Marvin 26.1 7 2026-09-18 -C01255 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -C01255 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -C01255 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01256 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C01259 SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-18 -C01259 InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 -C01259 InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-18 -C01260 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -C01260 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -C01260 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 -C01261 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -C01261 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -C01261 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 -C01262 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 -C01262 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-18 -C01262 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -C01263 SMILE Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C01263 InChI InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C01263 InChIKey QMXOFBXZEKTJIK-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -C01264 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -C01265 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(O)c1 C17H14O7 0 Marvin 26.1 7 2026-09-18 -C01265 InChI InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 -C01265 InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01266 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 -C01266 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 -C01266 InChIKey LJIOWVLIRDRGSB-MLIDHZNVSA-O Marvin 26.1 7 2026-09-18 -C01267 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 -C01267 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-18 -C01267 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01268 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -C01268 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -C01268 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -C01269 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 -C01269 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 -C01269 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 -C01270 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C01270 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C01270 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01271 SMILE O[C@H]([*])CC(=O)S[*] C3H4O2S 0 Marvin 26.1 7 2026-09-18 -C01272 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C01272 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C01272 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 -C01273 SMILE O\C(=C\C=C/C(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-18 -C01273 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4-,11-8+ C12H9O4 -1 Marvin 26.1 7 2026-09-18 -C01273 InChIKey RDRDHXDYMGUCKE-AFDHTILLSA-M Marvin 26.1 7 2026-09-18 -C01274 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -C01274 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -C01274 InChIKey RMPHWTMYCVTPKB-ZQPYBXQSSA-K Marvin 26.1 7 2026-09-18 -C01275 SMILE [O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 -C01275 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+ C11H6O5 -2 Marvin 26.1 7 2026-09-18 -C01275 InChIKey APKXMKWCGDBYNV-AATRIKPKSA-L Marvin 26.1 7 2026-09-18 -C01277 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -C01278 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C01278 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C01278 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01279 SMILE CC1=NC=C(CO)C(=[NH2+])N1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 -C01279 InChI InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/p+1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 -C01279 InChIKey VUTBELPREDJDDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01280 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 -C01280 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 -C01280 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-18 -C01281 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 -C01282 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8P 0 Marvin 26.1 7 2026-09-18 -C01283 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C01283 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C01283 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 -C01284 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C01284 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C01284 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 -C01285 SMILE [O-]c1c(Cl)cc(cc1Cl)N=C1CCC(=O)c2ccccc12 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C01285 InChI InChI=1S/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2/p-1 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C01285 InChIKey OQAQIZUKXROORY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01286 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -C01286 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -C01286 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 -C01288 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C19H29NO18P -1 Marvin 26.1 7 2026-09-18 -C01289 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -C01289 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -C01289 InChIKey NEVJGTXBHJNFAZ-JXCMATCVSA-K Marvin 26.1 7 2026-09-18 -C01290 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 -C01291 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01291 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C01291 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-18 -C01292 SMILE CC(CCC([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3CC(=O)C12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 -C01292 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13?,14-,15+,16?,17?,18?,19+,22?,23?,24?/m0/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 -C01292 InChIKey MIHNUBCEFJLAGN-FPKQAUSASA-M Marvin 26.1 7 2026-09-18 -C01293 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C01294 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 -C01294 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-18 -C01294 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 -C01295 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 -C01295 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 -C01295 InChIKey VKPFEZAOAAZDPP-QCNSFQOVSA-N Marvin 26.1 7 2026-09-18 -C01297 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 -C01297 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-18 -C01297 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01298 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -C01298 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -C01298 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 -C01299 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H](NC([*])=O)C(=O)N[*])cc2)[C@@H](O)[C@H]1O C20H22N7O9P 0 Marvin 26.1 7 2026-09-18 -C01300 SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -C01300 InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -C01300 InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01301 SMILE CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-18 -C01301 InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 -C01301 InChIKey USFJGINJGUIFSY-XZULNKEGSA-N Marvin 26.1 7 2026-09-18 -C01302 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -C01302 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -C01302 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 -C01304 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-18 -C01304 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 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[NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -C01540 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -C01540 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-18 -C01541 SMILE CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 -C01541 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 -C01541 InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -C01613 InChIKey UQZIYBXSHAGNOE-XNSRJBNMSA-N Marvin 26.1 7 2026-09-18 -C01614 SMILE [O-]S(=O)(=O)N[*] HNO3S -1 Marvin 26.1 7 2026-09-18 -C01615 SMILE [O-]S([*])=O O2S -1 Marvin 26.1 7 2026-09-18 -C01616 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -C01616 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -C01616 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -C01617 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -C01617 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -C01617 InChIKey CXQWRCVTCMQVQX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -C01618 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 -C01618 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -C01618 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 -C01619 SMILE [O-]C(=O)CN=C([O-])C(CS)Cc1ccccc1 C12H13NO3S -2 Marvin 26.1 7 2026-09-18 -C01619 InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/p-2 C12H13NO3S -2 Marvin 26.1 7 2026-09-18 -C01619 InChIKey LJJKNPQAGWVLDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01620 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 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InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 -C01624 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 -C01624 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-18 -C01624 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01625 SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -C01625 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -C01625 InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-18 -C01626 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -C01626 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25+/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -C01626 InChIKey CXBGOBGJHGGWIE-ZEKWSJBJSA-O Marvin 26.1 7 2026-09-18 -C01628 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2 0 Marvin 26.1 7 2026-09-18 -C01630 SMILE O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 -C01630 InChI InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 -C01630 InChIKey LGQKSQQRKHFMLI-WSNPFVOISA-N Marvin 26.1 7 2026-09-18 -C01631 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc1ccccc1)C([O-])=O C20H31N8O5 -1 Marvin 26.1 7 2026-09-18 -C01631 InChI InChI=1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p-1/t14-,15-/m0/s1 C20H31N8O5 -1 Marvin 26.1 7 2026-09-18 -C01631 InChIKey BIRZKUUPHCQOPK-GJZGRUSLSA-M Marvin 26.1 7 2026-09-18 -C01632 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-18 -C01632 InChI InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/p-2/t12-/m0/s1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-18 -C01632 InChIKey ZTUKZKYDJMGJDC-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -C01633 SMILE CCCCCCCCCCO C10H22O 0 Marvin 26.1 7 2026-09-18 -C01633 InChI InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 C10H22O 0 Marvin 26.1 7 2026-09-18 -C01633 InChIKey MWKFXSUHUHTGQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01655 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 -C01655 InChI InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/t4-,5-,7-,10-/m1/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-18 -C01655 InChIKey WCNLOVDQFDDWLB-QYYRPYCUSA-M Marvin 26.1 7 2026-09-18 -C01656 SMILE [O-]C(=O)CC([*])=O C3H2O3 -1 Marvin 26.1 7 2026-09-18 -C01657 SMILE CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)[O-] C13H16NO4 -1 Marvin 26.1 7 2026-09-18 -C01657 InChI InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/p-1/t12-/m0/s1 C13H16NO4 -1 Marvin 26.1 7 2026-09-18 -C01657 InChIKey SKAWDTAMLOJQNK-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -C01658 SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 -C01659 SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-18 -C01659 InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-18 -C01659 InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01661 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 -C01661 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 -C01661 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-18 -C01662 SMILE OCC(O)C(O)C(O)C(O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C01662 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C01662 InChIKey GZCGUPFRVQAUEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01663 SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -C01664 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -C01670 SMILE CCOC(=O)[C@@H](CCCNC(N)=[NH2+])N=C(O)c1ccccc1 C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -C01670 InChI InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/p+1/t12-/m1/s1 C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -C01670 InChIKey YQDHCCVUYCIGSW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -C01672 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 -C01672 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 -C01672 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C01673 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C01673 InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C01673 InChIKey GMRQFYUYWCNGIN-NKMMMXOESA-N Marvin 26.1 7 2026-09-18 -C01674 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -C01674 InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -C01674 InChIKey CDOJPCSDOXYJJF-CBTAGEKQSA-L Marvin 26.1 7 2026-09-18 -C01675 SMILE CC1(C)C[C@@H]1\C([O-])=N\C(=C/CCCCSC[C@H]([NH3+])C([O-])=O)\C([O-])=O C16H24N2O5S -2 Marvin 26.1 7 2026-09-18 -C01675 InChI InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/p-2/b12-6-/t10-,11+/m1/s1 C16H24N2O5S -2 Marvin 26.1 7 2026-09-18 -C01675 InChIKey DHSUYTOATWAVLW-WFVMDLQDSA-L Marvin 26.1 7 2026-09-18 -C01677 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -C01677 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -C01677 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 -C01678 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-18 -C01678 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-18 -C01678 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01680 SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -C01680 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -C01680 InChIKey NBFWIISVIFCMDK-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 -C01682 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -C01682 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -C01682 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 -C01683 SMILE [NH3+]CCCC([NH2+]C(CCC([O-])=O)C([O-])=O)C([O-])=O C10H17N2O6 -1 Marvin 26.1 7 2026-09-18 -C01683 InChI InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/p-1 C10H17N2O6 -1 Marvin 26.1 7 2026-09-18 -C01683 InChIKey UXZAXFPFSQRZOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01684 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C01684 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C01684 InChIKey SHZGCJCMOBCMKK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 -C01685 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -C01685 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -C01685 InChIKey QXKAIJAYHKCRRA-BXXZVTAOSA-M Marvin 26.1 7 2026-09-18 -C01687 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C39H66NO14 1 Marvin 26.1 7 2026-09-18 -C01687 InChI InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/p+1/b13-12+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1 C39H66NO14 1 Marvin 26.1 7 2026-09-18 -C01687 InChIKey QRPHLEPFYLNRDA-NLGRAQRVSA-O Marvin 26.1 7 2026-09-18 -C01688 SMILE C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -C01688 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -C01688 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-18 -C01690 SMILE [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C01690 InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C01690 InChIKey DCOPUUMXTXDBNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01691 SMILE Oc1ccc(cc1C([O-])=O)-c1ccc(F)cc1F C13H7F2O3 -1 Marvin 26.1 7 2026-09-18 -C01691 InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/p-1 C13H7F2O3 -1 Marvin 26.1 7 2026-09-18 -C01691 InChIKey HUPFGZXOMWLGNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01692 SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-18 -C01692 InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-18 -C01692 InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01693 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -C01693 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -C01693 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C01694 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 -C01694 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -C01694 InChIKey DNVPQKQSNYMLRS-APGDWVJJSA-N Marvin 26.1 7 2026-09-18 -C01697 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -C01697 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-18 -C01697 InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 -C01699 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-18 -C01699 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 -C01699 InChIKey IXORZMNAPKEEDV-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 -C01700 SMILE CCCCCCC1OC(=O)CN=C([O-])C(N=C([O-])C(CO)N=C([O-])C(N=C([O-])C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O C32H53N5O9 -4 Marvin 26.1 7 2026-09-18 -C01700 InChI InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)/p-4 C32H53N5O9 -4 Marvin 26.1 7 2026-09-18 -C01700 InChIKey VFGBXFZXJAWPOE-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C01701 SMILE CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1 C20H18O5 0 Marvin 26.1 7 2026-09-18 -C01701 InChI InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-18 -C01701 InChIKey YIFYYPKWOQSCRI-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -C01702 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 -C01705 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-18 -C01705 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-18 -C01705 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C01706 SMILE [*]\C=C\[*] C2H2 0 Marvin 26.1 7 2026-09-18 -C01707 SMILE OC([*])O[*] CH2O2 0 Marvin 26.1 7 2026-09-18 -C01709 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -C01709 InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -C01709 InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -C01710 SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-18 -C01710 InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-18 -C01710 InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01711 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01711 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01711 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-18 -C01712 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 -C01712 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 -C01712 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 -C01714 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -C01714 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -C01714 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 -C01716 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -C01716 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -C01716 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01717 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -C01717 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -C01717 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01718 SMILE Nc1ccccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 -C01718 InChI 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InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01725 InChIKey FEXBYMWJVRXRSN-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 -C01726 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -C01726 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -C01726 InChIKey GSDBGCKBBJVPNC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -C01727 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 -C01727 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 -C01727 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01728 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01728 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01728 InChIKey DLRVVLDZNNYCBX-ONPLHCRPSA-N Marvin 26.1 7 2026-09-18 -C01729 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -C01729 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -C01729 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 -C01731 SMILE [*]S[Hg]S[*] HgS2 0 Marvin 26.1 7 2026-09-18 -C01732 SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C01732 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C01732 InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 -C01733 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 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NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 -C01740 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-18 -C01740 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-18 -C01740 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01742 SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01742 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C01742 InChIKey PVXPPJIGRGXGCY-TZLCEDOOSA-N Marvin 26.1 7 2026-09-18 -C01743 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -C01743 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -C01743 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 -C01744 SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -C01744 InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -C01744 InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01745 SMILE Oc1cc(O)cc(\C=C\c2ccccc2)c1 C14H12O2 0 Marvin 26.1 7 2026-09-18 -C01745 InChI InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ C14H12O2 0 Marvin 26.1 7 2026-09-18 -C01745 InChIKey YCVPRTHEGLPYPB-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 -C01746 SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-18 -C01746 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-18 -C01746 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C01747 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 -C01747 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 -C01747 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 -C01748 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 Marvin 26.1 7 2026-09-18 -C01748 InChI InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 C13H12N2O 0 Marvin 26.1 7 2026-09-18 -C01748 InChIKey ZWVBCRHOFNVAHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01750 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -C01750 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -C01750 InChIKey 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InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17+,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 -C01844 InChIKey TUZYXOIXSAXUGO-PZAWKZKUSA-M Marvin 26.1 7 2026-09-18 -C01845 SMILE CC(C)O C3H8O 0 Marvin 26.1 7 2026-09-18 -C01845 InChI InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3 C3H8O 0 Marvin 26.1 7 2026-09-18 -C01845 InChIKey KFZMGEQAYNKOFK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01847 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -C01847 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -C01847 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -C01848 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -C01848 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -C01848 InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 -C01849 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC22OCC(=O)O2)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C C39H46NO14 -1 Marvin 26.1 7 2026-09-18 -C01849 InChI 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InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-18 -C01894 InChIKey WNMONPKUDXWVKE-AJQVAGRLSA-I Marvin 26.1 7 2026-09-18 -C01895 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 -C01895 InChI InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p-4/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 -C01895 InChIKey PRTXBCGVZPGNBP-XOGQCRKLSA-J Marvin 26.1 7 2026-09-18 -C01897 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-18 -C01897 InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 C20H16N2O4 0 Marvin 26.1 7 2026-09-18 -C01897 InChIKey VSJKWCGYPAHWDS-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 -C01901 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8 0 Marvin 26.1 7 2026-09-18 -C01902 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -C01902 InChI InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C01902 InChIKey ONQRKEUAIJMULO-YBXTVTTCSA-N Marvin 26.1 7 2026-09-18 -C01904 SMILE OC[C@@H](O)C(O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -C01904 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 -C01904 InChIKey HEBKCHPVOIAQTA-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -C01905 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C01905 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C01905 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -C01906 SMILE OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C01906 InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C01906 InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 -C01907 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 -C01907 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 -C01907 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 -C01909 SMILE CC1[NH+]=C([O-])NC1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C01909 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C01909 InChIKey AUTOLBMXDDTRRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01910 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 -C01912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-18 -C01912 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-18 -C01912 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-18 -C01913 SMILE [FeH4].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H4FeN6 0 Marvin 26.1 7 2026-09-18 -C01913 InChI InChI=1S/6CN.Fe.4H/c6*1-2;;;;; C6H4FeN6 0 Marvin 26.1 7 2026-09-18 -C01913 InChIKey UZBXBEAEWHPKAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01915 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C01917 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-18 -C01917 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-18 -C01917 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-18 -C01918 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-18 -C01920 SMILE CC(C)=CCC\C(C)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C01920 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13-/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C01920 InChIKey FWLPCGPDGSQPGT-RWOXWOGGSA-I Marvin 26.1 7 2026-09-18 -C01921 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-18 -C01921 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-18 -C01921 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-18 -C01924 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -C01924 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -C01924 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C01925 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -C01925 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -C01925 InChIKey GRRNUXAQVGOGFE-HUCHGKBZSA-Q Marvin 26.1 7 2026-09-18 -C01926 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=O)c2c1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-18 -C01926 InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-18 -C01926 InChIKey CGIGDMFJXJATDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C01927 SMILE O=C1C(COc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 -C01927 InChI InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-18 -C01927 InChIKey RTRZOHKLISMNRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01928 SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 -C01929 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C=O C6H10N3O 1 Marvin 26.1 7 2026-09-18 -C01929 InChI InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 C6H10N3O 1 Marvin 26.1 7 2026-09-18 -C01929 InChIKey VYOIELONWKIZJS-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C01930 SMILE [NH3+]CCCC[C@H]([NH3+])C([O-])=N C6H16N3O 1 Marvin 26.1 7 2026-09-18 -C01930 InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 C6H16N3O 1 Marvin 26.1 7 2026-09-18 -C01930 InChIKey HKXLAGBDJVHRQG-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C01933 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C01933 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C01933 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C01934 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -C01934 InChI 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CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 -C01937 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 -C01937 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -C01938 SMILE Oc1ccc(O)c2C(=O)CCC(=O)c12 C10H8O4 0 Marvin 26.1 7 2026-09-18 -C01938 InChI InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-2,11-12H,3-4H2 C10H8O4 0 Marvin 26.1 7 2026-09-18 -C01938 InChIKey HQFIIOPDBQMRIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01941 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -C01941 InChI 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7 2026-09-18 -C01995 InChIKey PXAJQJMDEXJWFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01996 SMILE CC(=O)OCC[N+](C)(C)C C7H16NO2 1 Marvin 26.1 7 2026-09-18 -C01996 InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 C7H16NO2 1 Marvin 26.1 7 2026-09-18 -C01996 InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C01997 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 -C01998 SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-18 -C01998 InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-18 -C01998 InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02000 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 -C02001 SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-18 -C02001 InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-18 -C02001 InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02003 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5 0 Marvin 26.1 7 2026-09-18 -C02004 SMILE C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C02004 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C02004 InChIKey YONHOSLUBQJXPR-KCQAQPDRSA-N Marvin 26.1 7 2026-09-18 -C02006 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 -C02006 InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 -C02006 InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 -C02007 SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2O)cc1 C17H11O6 -1 Marvin 26.1 7 2026-09-18 -C02007 InChI InChI=1S/C17H12O6/c18-10-3-1-9(2-4-10)7-14-16(21)15(17(22)23-14)12-6-5-11(19)8-13(12)20/h1-8,18-21H/p-1/b14-7- C17H11O6 -1 Marvin 26.1 7 2026-09-18 -C02007 InChIKey LNJMXTRRBBPZDK-AUWJEWJLSA-M Marvin 26.1 7 2026-09-18 -C02008 SMILE 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 -C02015 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31?,32?,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-18 -C02015 InChIKey YAISMNQCMHVVLO-DZZFYMDTSA-C Marvin 26.1 7 2026-09-18 -C02018 SMILE N#Cc1cnccn1 C5H3N3 0 Marvin 26.1 7 2026-09-18 -C02018 InChI InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H C5H3N3 0 Marvin 26.1 7 2026-09-18 -C02018 InChIKey PMSVVUSIPKHUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02020 SMILE OC1CCCC1 C5H10O 0 Marvin 26.1 7 2026-09-18 -C02020 InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C5H10O 0 Marvin 26.1 7 2026-09-18 -C02020 InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02022 SMILE OC[C@@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-18 -C02022 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 -C02022 InChIKey UQPHVQVXLPRNCX-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C02023 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C02024 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C02024 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C02024 InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-18 -C02026 SMILE [NH2+]=C1NCNC=C1 C4H8N3 1 Marvin 26.1 7 2026-09-18 -C02026 InChI InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)/p+1 C4H8N3 1 Marvin 26.1 7 2026-09-18 -C02026 InChIKey WKKCYLSCLQVWFD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02027 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-18 -C02027 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-18 -C02027 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-18 -C02029 SMILE C[C@H](CO)CCNc1nc[nH]c2ncnc12 C10H15N5O 0 Marvin 26.1 7 2026-09-18 -C02029 InChI InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1 C10H15N5O 0 Marvin 26.1 7 2026-09-18 -C02029 InChIKey XXFACTAYGKKOQB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C02030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02030 InChI InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b23-11+,24-17+/t25-,29-,30-,31+,35-/m1/s1 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02030 InChIKey JJFLTPJLELNRAZ-HKVUSDLYSA-I Marvin 26.1 7 2026-09-18 -C02033 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -C02033 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -C02033 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-18 -C02034 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H](C12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 -C02034 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14?,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 -C02034 InChIKey VNCQCPQAMDQEBY-YCXUMCKNSA-L Marvin 26.1 7 2026-09-18 -C02035 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C02035 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C02035 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 -C02037 SMILE [NH3+]CC([O-])=NCC([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C02037 InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C02037 InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02040 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 -C02040 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 -C02040 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02041 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02041 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02041 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -C02043 SMILE OC(Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -C02043 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -C02043 InChIKey XGILAAMKEQUXLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02045 SMILE OC[C@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-18 -C02045 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 -C02045 InChIKey UQPHVQVXLPRNCX-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C02046 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C02046 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C02046 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-18 -C02048 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C02048 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C02048 InChIKey QIGJYVCQYDKYDW-LCOYTZNXSA-N Marvin 26.1 7 2026-09-18 -C02050 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02050 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02050 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 -C02051 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 -C02052 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -C02052 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -C02052 InChIKey LUEWUZLMQUOBSB-AYQJAVFRSA-N Marvin 26.1 7 2026-09-18 -C02055 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 -C02057 SMILE [NH3+]C(Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-18 -C02057 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-18 -C02057 InChIKey COLNVLDHVKWLRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02058 SMILE OP([O-])(=O)N[*] H2NO3P -1 Marvin 26.1 7 2026-09-18 -C02059 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-18 -C02059 InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O2 0 Marvin 26.1 7 2026-09-18 -C02059 InChIKey MBWXNTAXLNYFJB-LKUDQCMESA-N Marvin 26.1 7 2026-09-18 -C02060 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02060 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02060 InChIKey NRJQGHHZMSOUEN-HZLKACBZSA-I Marvin 26.1 7 2026-09-18 -C02064 SMILE CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 -C02064 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/p-1/t18-,19-/m0/s1 C20H37O2 -1 Marvin 26.1 7 2026-09-18 -C02064 InChIKey WGJJROVFWIXTPA-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -C02065 SMILE C[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -C02066 SMILE C[NH+]1C2CCC1CC(O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 -C02066 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1 C8H16NO 1 Marvin 26.1 7 2026-09-18 -C02066 InChIKey CYHOMWAPJJPNMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02067 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1cnc(O)nc1O C9H12N2O6 0 Marvin 26.1 7 2026-09-18 -C02067 InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C9H12N2O6 0 Marvin 26.1 7 2026-09-18 -C02067 InChIKey PTJWIQPHWPFNBW-GBNDHIKLSA-N Marvin 26.1 7 2026-09-18 -C02074 SMILE C\C=C1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-18 -C02074 InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 C27H32N2O8 0 Marvin 26.1 7 2026-09-18 -C02074 InChIKey OSJPGOJPRNTSHP-ICYIRATMSA-N Marvin 26.1 7 2026-09-18 -C02075 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 -C02076 SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 -C02076 InChI InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 -C02076 InChIKey HAIWUXASLYEWLM-QTSLKERKSA-N Marvin 26.1 7 2026-09-18 -C02077 SMILE NNC([O-])=[NH2+] CH5N3O 0 Marvin 26.1 7 2026-09-18 -C02077 InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) CH5N3O 0 Marvin 26.1 7 2026-09-18 -C02077 InChIKey DUIOPKIIICUYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02078 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 -C02078 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-18 -C02078 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-18 -C02079 SMILE C[NH2+][C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 -C02079 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-18 -C02079 InChIKey HKSZLNNOFSGOKW-ZGQXJOJZSA-N Marvin 26.1 7 2026-09-18 -C02080 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-18 -C02080 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-18 -C02080 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02081 SMILE COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C([O-])=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O C25H21N4O8 -1 Marvin 26.1 7 2026-09-18 -C02081 InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p-1 C25H21N4O8 -1 Marvin 26.1 7 2026-09-18 -C02081 InChIKey PVYJZLYGTZKPJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02083 SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C02083 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-18 -C02083 InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 -C02191 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 -C02193 SMILE C\C(=N\O)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-18 -C02193 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- C3H4NO3 -1 Marvin 26.1 7 2026-09-18 -C02193 InChIKey MVGBKLTYYAYYGY-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 -C02195 SMILE [O-]S(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H27O4S -1 Marvin 26.1 7 2026-09-18 -C02195 InChI InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/p-1 C17H27O4S -1 Marvin 26.1 7 2026-09-18 -C02195 InChIKey ULRQJNITUNNDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02196 SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 -C02197 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C02197 InChI InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C02197 InChIKey BPEWUONYVDABNZ-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 -C02198 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C02198 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C02198 InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-M Marvin 26.1 7 2026-09-18 -C02199 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C02199 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C02199 InChIKey DRDCJEIZVLVWNC-YUJZQKNVSA-K Marvin 26.1 7 2026-09-18 -C02200 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -C02200 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -C02200 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 -C02201 SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-18 -C02201 InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 -C02201 InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02202 SMILE [O-]C(=N[C@@H](CN=[N])Cc1ccccc1)[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1 C25H27N4O 0 Marvin 26.1 7 2026-09-18 -C02202 InChI InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1 C25H27N4O 0 Marvin 26.1 7 2026-09-18 -C02202 InChIKey CZJUSSHSHCOVLO-RPWUZVMVSA-N Marvin 26.1 7 2026-09-18 -C02203 SMILE CC(C)C[C@@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])OCc1ccccc1)C([O-])=NO C23H26N3O6 -3 Marvin 26.1 7 2026-09-18 -C02203 InChI InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/p-3/t19-,20+/m1/s1 C23H26N3O6 -3 Marvin 26.1 7 2026-09-18 -C02203 InChIKey YBHTVSIBHATTHP-UXHICEINSA-K Marvin 26.1 7 2026-09-18 -C02204 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02204 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02204 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-18 -C02205 SMILE O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02205 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02205 InChIKey SRBFZHDQGSBBOR-LECHCGJUSA-N Marvin 26.1 7 2026-09-18 -C02206 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(C)=C3[C@H]2OC1=O C15H18O3 0 Marvin 26.1 7 2026-09-18 -C02206 InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 -C02206 InChIKey XJHDMGJURBVLLE-BOCCBSBMSA-N Marvin 26.1 7 2026-09-18 -C02207 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -C02207 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -C02207 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -C02209 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C02209 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C02209 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -C02213 SMILE CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -C02213 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C02213 InChIKey MDFQXBNVOAKNAY-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 -C02214 SMILE [O-]C(=O)C\C=C\C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C02214 InChI InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C02214 InChIKey XVOUMQNXTGKGMA-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -C02216 SMILE CN1C=Nc2[nH]cnc2C1=[NH2+] C6H8N5 1 Marvin 26.1 7 2026-09-18 -C02216 InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/p+1 C6H8N5 1 Marvin 26.1 7 2026-09-18 -C02216 InChIKey SATCOUWSAZBIJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02217 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -C02217 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -C02217 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02218 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 -C02218 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 -C02218 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02220 SMILE [NH3+]\C(=C\C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -C02220 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1-,4-2+ C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -C02220 InChIKey ZRHONLCTYUYMIQ-HSFFGMMNSA-M Marvin 26.1 7 2026-09-18 -C02221 SMILE N#Cc1ccccn1 C6H4N2 0 Marvin 26.1 7 2026-09-18 -C02221 InChI InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H C6H4N2 0 Marvin 26.1 7 2026-09-18 -C02221 InChIKey FFNVQNRYTPFDDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02222 SMILE [O-]C(=O)CC(=O)\C=C/C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C02222 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C02222 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -C02223 SMILE CCC(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-18 -C02223 InChI InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -C02223 InChIKey BYGQBDHUGHBGMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02224 SMILE CC(O)C[N+](C)(C)C C6H16NO 1 Marvin 26.1 7 2026-09-18 -C02224 InChI InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 -C02224 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02225 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C02225 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C02225 InChIKey YNOXCRMFGMSKIJ-WVBDSBKLSA-K Marvin 26.1 7 2026-09-18 -C02226 SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C02226 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-18 -C02226 InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -C02227 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-18 -C02227 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 -C02227 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02230 SMILE CN1c2[nH]cnc2C([O-])=NC1=[NH2+] C6H7N5O 0 Marvin 26.1 7 2026-09-18 -C02230 InChI 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InChIKey ROBFUDYVXSDBQM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02289 SMILE CC(=C)[C@@H]1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-18 -C02289 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C02289 InChIKey SEZLYIWMVRUIKT-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -C02290 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -C02290 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -C02290 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -C02291 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C02291 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C02291 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -C02293 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/OC=O C15H24O2 0 Marvin 26.1 7 2026-09-18 -C02293 InChI InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C15H24O2 0 Marvin 26.1 7 2026-09-18 -C02293 InChIKey MJURCEOLOMHLAX-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-18 -C02294 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 -C02294 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 -C02294 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02295 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -C02295 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -C02295 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02298 SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 -C02298 InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 -C02298 InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02299 SMILE CNc1ccccc1 C7H9N 0 Marvin 26.1 7 2026-09-18 -C02299 InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 C7H9N 0 Marvin 26.1 7 2026-09-18 -C02299 InChIKey AFBPFSWMIHJQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02301 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 -C02304 SMILE NNc1ccccc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 -C02304 InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 -C02304 InChIKey HKOOXMFOFWEVGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02305 SMILE CN(CC([O-])=O)C(=[NH2+])NP([O-])([O-])=O C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 -C02305 InChI InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/p-2 C4H8N3O5P -2 Marvin 26.1 7 2026-09-18 -C02305 InChIKey DRBBFCLWYRJSJZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02306 SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-18 -C02306 InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-18 -C02306 InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02314 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C02314 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C02314 InChIKey PXGPLTODNUVGFL-JZFBHDEDSA-M Marvin 26.1 7 2026-09-18 -C02315 SMILE SC[C@@H](NC([*])=O)C(=O)N[C@H](CS)C(=O)N[*] C7H11N3O3S2 0 Marvin 26.1 7 2026-09-18 -C02318 SMILE [*]C([*])SSC([*])[*] C2H2S2 0 Marvin 26.1 7 2026-09-18 -C02319 SMILE OCC(=O)C(O)[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -C02320 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 -C02323 SMILE OCc1ccccc1O C7H8O2 0 Marvin 26.1 7 2026-09-18 -C02323 InChI InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 -C02323 InChIKey CQRYARSYNCAZFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02324 SMILE [*][NH2+][*] H2N 1 Marvin 26.1 7 2026-09-18 -C02325 SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -C02325 InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-18 -C02325 InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -C02327 SMILE OC[C@H]1O[C@@H](S[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5S 0 Marvin 26.1 7 2026-09-18 -C02328 SMILE [Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NNaO3 0 Marvin 26.1 7 2026-09-18 -C02328 InChI InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1 C15H14NNaO3 0 Marvin 26.1 7 2026-09-18 -C02328 InChIKey QGUALMNFRILWRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02330 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -C02330 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -C02330 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-18 -C02331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02331 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02331 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -C02332 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 -C02333 SMILE CC(O)C(=O)C1=[NH+]c2c([O-])nc(O)nc2N[CH-]1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 -C02333 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,14H,1H3,(H3,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 -C02333 InChIKey CXEKKSMCHKIOMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02334 SMILE CC1=CC(=O)Oc2cc(N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc3ccccc3)ccc12 C30H39N9O6 0 Marvin 26.1 7 2026-09-18 -C02334 InChI InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-22(9-5-13-35-28(31)32)26(41)39-27(42)23(10-6-14-36-29(33)34)38-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23,37H,5-6,9-10,13-14,17H2,1H3,(H,38,43)(H4,31,32,35)(H4,33,34,36)(H,39,41,42)/t22-,23-/m0/s1 C30H39N9O6 0 Marvin 26.1 7 2026-09-18 -C02334 InChIKey MPTXQKPPFWMRPT-GOTSBHOMSA-N Marvin 26.1 7 2026-09-18 -C02335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C02335 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C02335 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-18 -C02336 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C02336 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C02336 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 -C02337 SMILE O[C@@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -C02338 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02338 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02338 InChIKey SHZGCJCMOBCMKK-YJRYQGEOSA-N Marvin 26.1 7 2026-09-18 -C02341 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 -C02341 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-18 -C02341 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 -C02343 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C02343 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C02343 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-18 -C02344 SMILE CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-18 -C02344 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -C02344 InChIKey IAIHUHQCLTYTSF-MRTMQBJTSA-N Marvin 26.1 7 2026-09-18 -C02345 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -C02345 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -C02345 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-18 -C02348 SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -C02348 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -C02348 InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-18 -C02350 SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -C02350 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -C02350 InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 -C02351 SMILE O=C1C=CC=CC1=O C6H4O2 0 Marvin 26.1 7 2026-09-18 -C02351 InChI InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 -C02351 InChIKey WOAHJDHKFWSLKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02353 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -C02353 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -C02353 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -C02354 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -C02354 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -C02354 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -C02355 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 -C02355 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-18 -C02355 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -C02356 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C02356 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C02356 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C02357 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C02357 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C02357 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02359 SMILE [O-]C(=O)c1ccccc1F C7H4FO2 -1 Marvin 26.1 7 2026-09-18 -C02359 InChI InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 -C02359 InChIKey NSTREUWFTAOOKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02360 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -C02360 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 -C02360 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02362 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -C02362 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -C02362 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02363 SMILE CCOc1cccc(c1)C([O-])=O C9H9O3 -1 Marvin 26.1 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SMILE [O-]C(=O)c1ccc(Cl)cc1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C02370 InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C02370 InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02371 SMILE [O-]C(=O)c1ccc(F)cc1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 -C02371 InChI InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-18 -C02371 InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02372 SMILE Nc1ccc(O)cc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 -C02372 InChI InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 -C02372 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02373 SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 -C02373 InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-18 -C02373 InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02375 SMILE Oc1ccc(Cl)cc1O C6H5ClO2 0 Marvin 26.1 7 2026-09-18 -C02375 InChI InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-18 -C02375 InChIKey WWOBYPKUYODHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02376 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 -C02376 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 -C02376 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02378 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C02378 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C02378 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02379 SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -C02379 InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -C02379 InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C02380 SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-18 -C02380 InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-18 -C02380 InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02381 SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-18 -C02381 InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-18 -C02381 InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -C02385 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -C02385 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -C02385 InChIKey ODKSFYDXXFIFQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02389 SMILE O[C]1C=CC(=O)C=C1 C6H5O2 0 Marvin 26.1 7 2026-09-18 -C02389 InChI InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-18 -C02389 InChIKey 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-18 -C02400 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-18 -C02400 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-18 -C02401 SMILE [*]N([*])c1ccccc1 C6H5N 0 Marvin 26.1 7 2026-09-18 -C02403 SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -C02405 SMILE [O-]P([O-])(=O)OC=O CHO5P -2 Marvin 26.1 7 2026-09-18 -C02405 InChI 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[NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -C02427 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -C02427 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C02431 SMILE C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02431 InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02431 InChIKey AFNUZVCFKQUDBJ-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 -C02434 SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 -C02436 SMILE C[NH2+][*] CH5N 1 Marvin 26.1 7 2026-09-18 -C02441 SMILE CCN1C(=O)C=CC1=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -C02441 InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -C02441 InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02442 SMILE C[NH2+]CCc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 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InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02451 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-18 -C02452 SMILE CC(=C)[C@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C02452 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C02452 InChIKey NDTYTMIUWGWIMO-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -C02453 SMILE CC12CCCC1C1CCc3cc(O)ccc3C1CC2 C18H24O 0 Marvin 26.1 7 2026-09-18 -C02453 InChI InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C18H24O 0 Marvin 26.1 7 2026-09-18 -C02453 InChIKey HJKVPZJVBHWFCQ-UHFFFAOYSA-N 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CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 -C02469 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -C02469 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -C02469 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 -C02470 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -C02470 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -C02470 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02472 SMILE C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -C02473 SMILE O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -C02475 SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -C02476 SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02476 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02476 InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-18 -C02477 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -C02477 InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -C02477 InChIKey GVJHHUAWPYXKBD-IEOSBIPESA-N Marvin 26.1 7 2026-09-18 -C02478 SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C02479 SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02479 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02479 InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -C02480 SMILE [O-]C(=O)\C=C/C=C\C([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 -C02480 InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C6H4O4 -2 Marvin 26.1 7 2026-09-18 -C02480 InChIKey TXXHDPDFNKHHGW-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 -C02483 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -C02483 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -C02483 InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -C02564 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 -C02565 SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C02565 InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C02565 InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02567 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 -C02567 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 -C02567 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C02569 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C02569 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C02569 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-18 -C02571 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 -C02571 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 -C02571 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -C02572 SMILE COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-18 -C02572 InChI InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,13-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-18 -C02572 InChIKey RAGZUCNPTLULOL-KJJWLSQTSA-M Marvin 26.1 7 2026-09-18 -C02574 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -C02574 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -C02574 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-18 -C02575 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-18 -C02575 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-18 -C02575 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02576 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C02576 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C02576 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02577 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)COc1ccccc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C02577 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C02577 InChIKey SBPBPUFWNOBPMN-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -C02578 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 -C02578 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 -C02578 InChIKey NEZJDVYDSZTRFS-YBXAARCKSA-N Marvin 26.1 7 2026-09-18 -C02581 SMILE CCC(O)=NCCCCNC(N)=[NH2+] C8H19N4O 1 Marvin 26.1 7 2026-09-18 -C02581 InChI InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/p+1 C8H19N4O 1 Marvin 26.1 7 2026-09-18 -C02581 InChIKey WVTOFVPEEGNUHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02582 SMILE [*]NC(=O)[C@H]1CSSC[C@@H](NC([*])=O)C(=O)N1 C7H9N3O3S2 0 Marvin 26.1 7 2026-09-18 -C02583 SMILE NC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H9N3O3 0 Marvin 26.1 7 2026-09-18 -C02587 SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-18 -C02587 InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-18 -C02587 InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02588 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 -C02588 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-18 -C02588 InChIKey VYGQUTWHTHXGQB-FFHKNEKCSA-N Marvin 26.1 7 2026-09-18 -C02589 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 -C02590 SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-18 -C02590 InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-18 -C02590 InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02591 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C02591 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C02591 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 -C02592 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO5S -2 Marvin 26.1 7 2026-09-18 -C02592 InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H43NO5S -2 Marvin 26.1 7 2026-09-18 -C02592 InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-L Marvin 26.1 7 2026-09-18 -C02593 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02593 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02593 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -C02595 SMILE [O-]C(=O)Cc1cccs1 C6H5O2S -1 Marvin 26.1 7 2026-09-18 -C02595 InChI InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1 C6H5O2S -1 Marvin 26.1 7 2026-09-18 -C02595 InChIKey SMJRBWINMFUUDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02596 SMILE Cc1ccccc1CC#N C9H9N 0 Marvin 26.1 7 2026-09-18 -C02596 InChI InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 -C02596 InChIKey WMGVPDQNPUQRND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02601 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C02603 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C02604 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02604 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C02604 InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-18 -C02605 SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -C02611 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C02611 InChI 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26.1 7 2026-09-18 -C02747 InChI InChI=1S/C18H17O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,10,21-23H,1-4H3/q-1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 -C02747 InChIKey RDOKFZWPYOWSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02749 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -C02750 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 -C02750 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 -C02750 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -C02752 SMILE CC1=CC(O)=CC(=O)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C02752 InChI InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C02752 InChIKey NSYSSMYQPLSPOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02753 SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 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2026-09-18 -C02765 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -C02765 InChIKey KWGRBVOPPLSCSI-WCBMZHEXSA-O Marvin 26.1 7 2026-09-18 -C02766 SMILE OC(NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C02766 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C02766 InChIKey NWZYYCVIOKVTII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02771 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)CCC(=O)C(C)=C3[C@H]2OC1=O C15H20O3 0 Marvin 26.1 7 2026-09-18 -C02771 InChI InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C02771 InChIKey TYHGCPJCCQBRMP-BOCCBSBMSA-N Marvin 26.1 7 2026-09-18 -C02773 SMILE OC[C@H](O)CO[*] C3H7O3 0 Marvin 26.1 7 2026-09-18 -C02774 SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -C02774 InChI 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SMILE OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C02779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -C02779 InChIKey FYWIDDXZIOQEQU-KAQMDTKVSA-N Marvin 26.1 7 2026-09-18 -C02780 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -C02780 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -C02780 InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 -C02781 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02781 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C02781 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 -C02782 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -C02782 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -C02782 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 -C02783 SMILE O[C@@H]1C[C@@H](O)[C@@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -C02783 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -C02783 InChIKey ZVQAVWAHRUNNPG-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 -C02784 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1F C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02784 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02784 InChIKey JJZDBMQDENLSBH-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C02785 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-18 -C02785 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 -C02785 InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-18 -C02787 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 -C02787 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 -C02787 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C02791 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 -C02791 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-18 -C02791 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02792 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(F)c1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02792 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02792 InChIKey SHBNFVMHAFFMNY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C02793 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1C(=O)c2ccccc2C(=O)C1(C)O C31H48O3 0 Marvin 26.1 7 2026-09-18 -C02793 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 -C02793 InChIKey IGFQNNFYQDCUDR-HXAIZWIWSA-N Marvin 26.1 7 2026-09-18 -C02794 SMILE Nc1c(O)cccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C02794 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C02794 InChIKey VCKPUUFAIGNJHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02796 SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-18 -C02796 InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -C02796 InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02797 SMILE CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2 C19H30O 0 Marvin 26.1 7 2026-09-18 -C02797 InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1 C19H30O 0 Marvin 26.1 7 2026-09-18 -C02797 InChIKey VMNRNUNYBVFVQI-OCUVBNDUSA-N Marvin 26.1 7 2026-09-18 -C02798 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 -C02798 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 -C02798 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02799 SMILE O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-18 -C02799 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1 C17H28O 0 Marvin 26.1 7 2026-09-18 -C02799 InChIKey FPXSXMFOYWRHDX-HZGJFSSPSA-N Marvin 26.1 7 2026-09-18 -C02800 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-18 -C02800 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -C02800 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C02801 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C02801 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 -C02802 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(F)cc1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02802 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C02802 InChIKey ORILDBXADZMSHG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C02803 SMILE CC(=O)c1ccc(cc1)[N+]([O-])=O C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C02803 InChI InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C02803 InChIKey YQYGPGKTNQNXMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02804 SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -C02804 InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -C02804 InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02806 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C02806 InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C02806 InChIKey ZDOTZEDNGNPOEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02807 SMILE O=C1C(=O)c2cccc3cccc1c23 C12H6O2 0 Marvin 26.1 7 2026-09-18 -C02807 InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H C12H6O2 0 Marvin 26.1 7 2026-09-18 -C02807 InChIKey AFPRJLBZLPBTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02808 SMILE CN(CCC(CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 -C02808 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11?,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 -C02808 InChIKey KKMQGSAQSNGBOY-GVLGWVKGSA-L Marvin 26.1 7 2026-09-18 -C02809 SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -C02809 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -C02809 InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02810 SMILE OCC(O)C(O)C(O)C(O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 -C02810 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2 C6H13O9P -2 Marvin 26.1 7 2026-09-18 -C02810 InChIKey GACTWZZMVMUKNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02811 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -C02811 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -C02811 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 -C02812 SMILE OCC(O)[C@H]1OC(=O)C(OS([O-])(=O)=O)=C1O C6H7O9S -1 Marvin 26.1 7 2026-09-18 -C02812 InChI InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/p-1/t2?,4-/m1/s1 C6H7O9S -1 Marvin 26.1 7 2026-09-18 -C02812 InChIKey XDBMXUKHMOFBPJ-URVZRBSTSA-M Marvin 26.1 7 2026-09-18 -C02814 SMILE Oc1ccc(O)c(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C02814 InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 -C02814 InChIKey GGNQRNBDZQJCCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02816 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C02817 SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 -C02817 InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 -C02817 InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02821 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H32O6 0 Marvin 26.1 7 2026-09-18 -C02821 InChI InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H32O6 0 Marvin 26.1 7 2026-09-18 -C02821 InChIKey ALEXXDVDDISNDU-JZYPGELDSA-N Marvin 26.1 7 2026-09-18 -C02822 SMILE CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-18 -C02822 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14?,15?,16?,18?,19?,20?,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-18 -C02822 InChIKey JOVLCJDINAUYJW-OXPLYMOZSA-M Marvin 26.1 7 2026-09-18 -C02823 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-18 -C02823 InChI InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-18 -C02823 InChIKey RMRCNWBMXRMIRW-UVKKECPRSA-L Marvin 26.1 7 2026-09-18 -C02824 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -C02824 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -C02824 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02825 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -C02825 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -C02825 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C02827 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-18 -C02827 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-18 -C02827 InChIKey OKUVUONOJCDUJY-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -C02828 SMILE NC(=[NH2+])NCCC[C@@H](N=C([O-])[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)CCl C21H32ClN6O3 1 Marvin 26.1 7 2026-09-18 -C02828 InChI InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16-,17-/m1/s1 C21H32ClN6O3 1 Marvin 26.1 7 2026-09-18 -C02828 InChIKey KWPACVJPAFGBEQ-BRWVUGGUSA-O Marvin 26.1 7 2026-09-18 -C02835 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C02835 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -C02835 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02837 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 -C02837 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -C02837 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C02838 SMILE CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C15H29NO4 0 Marvin 26.1 7 2026-09-18 -C02838 InChI InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 C15H29NO4 0 Marvin 26.1 7 2026-09-18 -C02838 InChIKey CXTATJFJDMJMIY-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -C02845 SMILE CCC(C)=O C4H8O 0 Marvin 26.1 7 2026-09-18 -C02845 InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-18 -C02845 InChIKey ZWEHNKRNPOVVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02846 SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-18 -C02846 InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 -C02846 InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02847 SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 -C02848 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C02850 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -C02851 SMILE NC(=O)NCCC[C@H](NC([*])=O)C([O-])=O C7H11N3O4 -1 Marvin 26.1 7 2026-09-18 -C02852 SMILE CC\N=C\[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C8H17NO5 0 Marvin 26.1 7 2026-09-18 -C02852 InChI InChI=1S/C8H17NO5/c1-2-9-3-5(11)7(13)8(14)6(12)4-10/h3,5-8,10-14H,2,4H2,1H3/b9-3+/t5-,6+,7+,8+/m0/s1 C8H17NO5 0 Marvin 26.1 7 2026-09-18 -C02852 InChIKey CTNBESGEKMCKRZ-AACCOFLISA-N Marvin 26.1 7 2026-09-18 -C02853 SMILE [O-]C(=O)C([*])NC=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 -C02854 SMILE [O-]C=NCc1ccco1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 -C02854 InChI InChI=1S/C6H7NO2/c8-5-7-4-6-2-1-3-9-6/h1-3,5H,4H2,(H,7,8)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 -C02854 InChIKey RAZUCHVCRRKTKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02855 SMILE [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -C02855 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -C02855 InChIKey QOYUHKALUMVCHB-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -C02856 SMILE C[NH2+]C1C(O)C2OC(OC3C(O)C(O)C([NH3+])CC3N=C(C)[O-])C([NH3+])CC2OC1OC1OC(CO)C([NH3+])C(O)C1O C23H46N5O12 3 Marvin 26.1 7 2026-09-18 -C02856 InChI InChI=1S/C23H43N5O12/c1-6(30)28-9-3-7(24)14(31)17(34)19(9)38-21-8(25)4-10-20(39-21)16(33)13(27-2)22(36-10)40-23-18(35)15(32)12(26)11(5-29)37-23/h7-23,27,29,31-35H,3-5,24-26H2,1-2H3,(H,28,30)/p+3 C23H46N5O12 3 Marvin 26.1 7 2026-09-18 -C02856 InChIKey WPYGZUFJDVMACM-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C02857 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H]([NH3+])[C@@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]1[*] C20H37N3O11 2 Marvin 26.1 7 2026-09-18 -C02858 SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3 0 Marvin 26.1 7 2026-09-18 -C02860 SMILE [*]Nc1[nH+]cnc2[nH]cnc12 C5H5N5 1 Marvin 26.1 7 2026-09-18 -C02862 SMILE CCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 -C02862 InChI InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3 C11H21NO4 0 Marvin 26.1 7 2026-09-18 -C02862 InChIKey QWYFHHGCZUCMBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02863 SMILE OC[C@H]1O[C@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@@H](O)[C@@H](O)[C@@H]1O C10H16N2O8 0 Marvin 26.1 7 2026-09-18 -C02864 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -C02864 InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13-,14+,15+,17+,21+/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -C02864 InChIKey NVZJDPXVSWFFJJ-YXDKPKCJSA-N Marvin 26.1 7 2026-09-18 -C02868 SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -C02868 InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -C02868 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02871 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C02872 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C(N)=O C14H24N6O3 2 Marvin 26.1 7 2026-09-18 -C02876 SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 -C02876 InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 -C02876 InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02879 SMILE C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-18 -C02879 InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1 C30H27O11 -1 Marvin 26.1 7 2026-09-18 -C02879 InChIKey KLZOEWZFKUESNU-UYFDZFGUSA-M Marvin 26.1 7 2026-09-18 -C02880 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc(c(CCC([O-])=O)c4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C02880 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,31,36-37H,1,9-11H2,2-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C02880 InChIKey YJRJOQYMIYITCU-KKNVGXODSA-M Marvin 26.1 7 2026-09-18 -C02882 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -C02884 SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 -C02884 InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5-/m1/s1 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26.1 7 2026-09-18 -C02893 SMILE CC\C(CO)=C/C C6H12O 0 Marvin 26.1 7 2026-09-18 -C02893 InChI InChI=1S/C6H12O/c1-3-6(4-2)5-7/h3,7H,4-5H2,1-2H3/b6-3+ C6H12O 0 Marvin 26.1 7 2026-09-18 -C02893 InChIKey ACIAHEMYLLBZOI-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 -C02894 SMILE [O-]S(=O)(=O)Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(OS([O-])(=O)=O)cc2)cc1 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -C02894 InChI InChI=1S/C26H21N3O9S2/c30-26-23(15-18-6-10-20(11-7-18)37-39(31,32)33)28-25-22(14-17-4-2-1-3-5-17)27-24(16-29(25)26)19-8-12-21(13-9-19)38-40(34,35)36/h1-13,16,27H,14-15H2,(H,31,32,33)(H,34,35,36)/p-2 C26H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -C02894 InChIKey PTGHKNQEZNRQKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02895 SMILE OC[C@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C02895 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C02895 InChIKey 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26.1 7 2026-09-18 -C02906 InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C15H12O8 0 Marvin 26.1 7 2026-09-18 -C02906 InChIKey KJXSIXMJHKAJOD-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -C02909 SMILE OCc1ccc2ccccc2c1 C11H10O 0 Marvin 26.1 7 2026-09-18 -C02909 InChI InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 C11H10O 0 Marvin 26.1 7 2026-09-18 -C02909 InChIKey MFGWMAAZYZSWMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02912 SMILE C[C@@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 -C02912 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 C3H8O2 0 Marvin 26.1 7 2026-09-18 -C02912 InChIKey DNIAPMSPPWPWGF-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C02914 SMILE C[C@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C02914 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C02914 InChIKey CSRZVBCXQYEYKY-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C02915 SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-18 -C02915 InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-18 -C02915 InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-18 -C02916 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 -C02916 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -C02916 InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -C02917 SMILE C[C@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 -C02917 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C3H8O2 0 Marvin 26.1 7 2026-09-18 -C02917 InChIKey DNIAPMSPPWPWGF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C02918 SMILE C[n+]1cccc(c1)C([O-])=N C7H8N2O 0 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Marvin 26.1 7 2026-09-18 -C02921 InChI InChI=1S/C15H10O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 -C02921 InChIKey SZYDLZMCCKYZBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02922 SMILE COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -C02922 InChI InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 -C02922 InChIKey DMOSJPZKOKLUKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02923 SMILE Cc1cccc(O)c1O C7H8O2 0 Marvin 26.1 7 2026-09-18 -C02923 InChI InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 -C02923 InChIKey PGSWEKYNAOWQDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02924 SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-18 -C02924 InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-18 -C02924 InChIKey WQABCVAJNWAXTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02926 SMILE 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Marvin 26.1 7 2026-09-18 -C02930 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -C02930 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02932 SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-18 -C02932 InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -C02932 InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02933 SMILE Oc1cc(Cl)cc(Cl)c1O C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -C02933 InChI InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -C02933 InChIKey XSXYVLIPQMXCBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02934 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -C02934 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -C02934 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C02949 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C02949 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 -C02951 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -C02951 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -C02951 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C02952 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -C02952 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 -C02952 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02953 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C02953 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C02953 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-18 -C02954 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C02954 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C02954 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 -C02956 SMILE CC12CCCC1C1[C@@H](O)CC3CCCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-18 -C02956 InChI InChI=1S/C19H32O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 -C02956 InChIKey GUCUXPJTVXMEKL-JHBQCQMPSA-N Marvin 26.1 7 2026-09-18 -C02957 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O4 0 Marvin 26.1 7 2026-09-18 -C02957 InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13,18)/t6-,8+,9+/m0/s1 C11H14N4O4 0 Marvin 26.1 7 2026-09-18 -C02957 InChIKey XOUAPSRFIWMDSO-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 -C02960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6P -2 Marvin 26.1 7 2026-09-18 -C02961 SMILE OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -C02961 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7+,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -C02961 InChIKey UHDGCWIWMRVCDJ-CCXZUQQUSA-M Marvin 26.1 7 2026-09-18 -C02962 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02962 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02962 InChIKey NBSCHQHZLSJFNQ-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 -C02964 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C02964 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C02964 InChIKey GUBGYTABKSRVRQ-FIYDWFNZSA-N Marvin 26.1 7 2026-09-18 -C02965 SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02965 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02965 InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 -C02970 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 -C02970 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 -C02972 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NOS2 0 Marvin 26.1 7 2026-09-18 -C02975 SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-18 -C02975 InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-18 -C02975 InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02976 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02976 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C02976 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 -C02977 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -C02977 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -C02977 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-18 -C02979 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -C02979 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -C02979 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C02980 SMILE Oc1cccc2C(=O)c3ccccc3C(=O)c12 C14H8O3 0 Marvin 26.1 7 2026-09-18 -C02980 InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H C14H8O3 0 Marvin 26.1 7 2026-09-18 -C02980 InChIKey BTLXPCBPYBNQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C02982 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-18 -C02982 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-18 -C02982 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-18 -C02983 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -C02983 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -C02983 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -C02985 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -C02985 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -C02985 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-18 -C02989 SMILE CS(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C02989 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C02989 InChIKey QEFRNWWLZKMPFJ-YGVKFDHGSA-N Marvin 26.1 7 2026-09-18 -C02990 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 -C02990 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-18 -C02990 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -C02991 SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -C02991 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -C02991 InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -C02993 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-18 -C02993 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-18 -C02993 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 -C02994 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 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CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -C02997 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -C02997 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C02998 SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 -C02999 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 -C02999 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6-,8-,9-,10-,11-,14+/m1/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 -C02999 InChIKey ICMUIFDBEVJCQA-GQQBCVOHSA-K Marvin 26.1 7 2026-09-18 -C03000 SMILE OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H12NO6 0 Marvin 26.1 7 2026-09-18 -C03001 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 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[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -C03149 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -C03149 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03150 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-18 -C03150 InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 -C03150 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 -C03151 SMILE NC(=[NH2+])NCCCC(NC([*])=O)C(=O)CCl C8H15ClN4O2 1 Marvin 26.1 7 2026-09-18 -C03152 SMILE [NH3+]CCCCC(NC([*])=O)C(=O)CCl C8H15ClN2O2 1 Marvin 26.1 7 2026-09-18 -C03153 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -C03153 InChI 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InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-18 -C03156 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-18 -C03160 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C03160 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C03160 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-18 -C03164 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-18 -C03164 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-18 -C03164 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03166 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 -C03166 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-18 -C03166 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03167 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-18 -C03167 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-18 -C03167 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03169 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccnc1 C9H13N2O4 1 Marvin 26.1 7 2026-09-18 -C03169 InChI InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1 C9H13N2O4 1 Marvin 26.1 7 2026-09-18 -C03169 InChIKey UAGYHIZGHDGMCY-FNCVBFRFSA-N Marvin 26.1 7 2026-09-18 -C03170 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C03170 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C03170 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -C03172 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -C03172 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -C03172 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C03173 SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-18 -C03173 InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 -C03173 InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03174 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 -C03174 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-18 -C03174 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 -C03175 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 -C03175 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 -C03175 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 -C03176 SMILE CC12CCCC1C1CCC3CC(CCC3(C)C1CC2)OO C19H32O2 0 Marvin 26.1 7 2026-09-18 -C03176 InChI InChI=1S/C19H32O2/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3 C19H32O2 0 Marvin 26.1 7 2026-09-18 -C03176 InChIKey HJVRTUSHHWYOIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03177 SMILE [NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 -C03177 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6- C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 -C03177 InChIKey JOZGBZPOJJCPEP-FAEUDGQSSA-N Marvin 26.1 7 2026-09-18 -C03178 SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-18 -C03178 InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-18 -C03178 InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03183 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1)C([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C28H35N5O8 -4 Marvin 26.1 7 2026-09-18 -C03183 InChI InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C28H35N5O8 -4 Marvin 26.1 7 2026-09-18 -C03183 InChIKey DGRDYZZPQWDRBB-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 -C03184 SMILE [Zn++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-18 -C03184 InChI InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-18 -C03184 InChIKey AAHFFMFJYIWDLV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -C03187 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C03187 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C03187 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-18 -C03189 SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -C03189 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -C03189 InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03190 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C03190 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C03190 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-18 -C03194 SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 -C03194 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -C03194 InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-18 -C03195 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -C03195 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -C03195 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 -C03196 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C03196 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C03196 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -C03197 SMILE C[C@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -C03197 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -C03197 InChIKey WHBMMWSBFZVSSR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C03198 SMILE O[C@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C03198 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C03198 InChIKey YHXHKYRQLYQUIH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C03199 SMILE CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC C23H44O5 0 Marvin 26.1 7 2026-09-18 -C03199 InChI InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 C23H44O5 0 Marvin 26.1 7 2026-09-18 -C03199 InChIKey GNSDEDOVXZDMKM-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -C03201 SMILE OC[C@@H](CO[*])OC([*])=O C4H6O4 0 Marvin 26.1 7 2026-09-18 -C03203 SMILE Oc1c(ccc2ccccc12)C([O-])=O C11H7O3 -1 Marvin 26.1 7 2026-09-18 -C03203 InChI InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 C11H7O3 -1 Marvin 26.1 7 2026-09-18 -C03203 InChIKey SJJCQDRGABAVBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03204 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -C03204 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 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7 2026-09-18 -C03218 SMILE C[NH+]=C1NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 C11H17N6O4 1 Marvin 26.1 7 2026-09-18 -C03218 InChI InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/p+1/t4-,6-,7-,10-/m1/s1 C11H17N6O4 1 Marvin 26.1 7 2026-09-18 -C03218 InChIKey UZWXAPMSNDKDNK-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -C03219 SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-18 -C03219 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-18 -C03219 InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -C03220 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 -C03220 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 -C03220 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 -C03221 SMILE 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InChI=1S/C53H80O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/p-1/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H79O4 -1 Marvin 26.1 7 2026-09-18 -C03226 InChIKey YFPCPZJYSKOLNK-NSCWJZNLSA-M Marvin 26.1 7 2026-09-18 -C03227 SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C03227 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C03227 InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -C03228 SMILE OC1CCCC(=O)C1 C6H10O2 0 Marvin 26.1 7 2026-09-18 -C03228 InChI InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 -C03228 InChIKey TWEVQGUWCLBRMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03230 SMILE 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Marvin 26.1 7 2026-09-18 -C03232 InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-18 -C03232 InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C03233 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-18 -C03233 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-18 -C03233 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03235 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C03235 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C03235 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03236 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2 -3 Marvin 26.1 7 2026-09-18 -C03237 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03237 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03237 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -C03238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-18 -C03238 InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O 0 Marvin 26.1 7 2026-09-18 -C03238 InChIKey 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InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -C03368 InChIKey DDJWTKQJOKVHBW-HUCHGKBZSA-O Marvin 26.1 7 2026-09-18 -C03371 SMILE [*]CCC(=O)SC[C@H](NC([*])=O)C(=O)N[*] C7H9N2O3S 0 Marvin 26.1 7 2026-09-18 -C03372 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7P -2 Marvin 26.1 7 2026-09-18 -C03373 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -C03373 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -C03373 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -C03374 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -C03374 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -C03374 InChIKey ARBDURHEPGRPSR-LCNKTQGVSA-J Marvin 26.1 7 2026-09-18 -C03375 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-18 -C03375 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-18 -C03375 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C03383 SMILE OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C03383 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -C03383 InChIKey SXZYCXMUPBBULW-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 -C03384 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03384 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03384 InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 -C03387 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)[C@H]1O)C=O C6H8O6 0 Marvin 26.1 7 2026-09-18 -C03387 InChI InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3+,4-,5-/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 -C03387 InChIKey JBQGSJDKHSBLDG-QTBDOELSSA-N Marvin 26.1 7 2026-09-18 -C03392 SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-18 -C03392 InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 -C03392 InChIKey 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-C03401 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -C03404 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 -C03404 InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 -C03404 InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C03405 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16S -1 Marvin 26.1 7 2026-09-18 -C03406 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -C03406 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6-/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -C03406 InChIKey KDZOASGQNOPSCU-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -C03408 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -C03408 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -C03408 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-18 -C03409 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C03409 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C03409 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C03410 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1N=C([O-])CO)C([O-])=O C11H17NO10 -2 Marvin 26.1 7 2026-09-18 -C03410 InChI InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-2/t4-,5+,7+,8+,9+,11?/m0/s1 C11H17NO10 -2 Marvin 26.1 7 2026-09-18 -C03410 InChIKey FDJKUWYYUZCUJX-PGIATKPXSA-L Marvin 26.1 7 2026-09-18 -C03411 SMILE [NH3+][C@@H](CC([O-])=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C10H17N2O8 -1 Marvin 26.1 7 2026-09-18 -C03411 InChI InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/p-1/t3-,4+,6+,7-,8+,9+/m0/s1 C10H17N2O8 -1 Marvin 26.1 7 2026-09-18 -C03411 InChIKey RDVZONQWDDILKB-ITZFQDDFSA-M Marvin 26.1 7 2026-09-18 -C03413 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -C03413 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -C03413 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C03414 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -C03414 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -C03414 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 -C03415 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C03415 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C03415 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -C03416 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H17N5O4 0 Marvin 26.1 7 2026-09-18 -C03416 InChI InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 C12H17N5O4 0 Marvin 26.1 7 2026-09-18 -C03416 InChIKey WVGPGNPCZPYCLK-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 -C03417 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-18 -C03417 InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-18 -C03417 InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -C03418 SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -C03419 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -C03422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4 0 Marvin 26.1 7 2026-09-18 -C03423 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 -C03423 InChI InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 -C03423 InChIKey UUPDCCPAOMDMPT-HNVSNYHQSA-N Marvin 26.1 7 2026-09-18 -C03425 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC C19H36O2 0 Marvin 26.1 7 2026-09-18 -C03425 InChI InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- C19H36O2 0 Marvin 26.1 7 2026-09-18 -C03425 InChIKey QYDYPVFESGNLHU-KHPPLWFESA-N Marvin 26.1 7 2026-09-18 -C03427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C03427 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C03427 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-18 -C03428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C03428 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C03428 InChIKey ATZKAUGGNMSCCY-VVFNRDJMSA-K Marvin 26.1 7 2026-09-18 -C03429 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3 1 Marvin 26.1 7 2026-09-18 -C03430 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O12 0 Marvin 26.1 7 2026-09-18 -C03430 InChI InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18?,19-,20?,21-/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-18 -C03430 InChIKey BJAHHJOBSKZTFE-QOFRXWOZSA-N Marvin 26.1 7 2026-09-18 -C03431 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -C03431 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -C03431 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 -C03433 SMILE [NH3+][C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 -C03433 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1 C6H15N2O7P 0 Marvin 26.1 7 2026-09-18 -C03433 InChIKey UGKIWJFUWGWWEX-XJQRDMAOSA-N Marvin 26.1 7 2026-09-18 -C03434 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -C03434 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -C03434 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03437 SMILE OC[C@H]1O[C@](O)(CO[*])[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C03438 SMILE [O-]C(=O)C1=C([*])SC2C([*])C(=O)N12 C6H2NO3S -1 Marvin 26.1 7 2026-09-18 -C03440 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03440 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03440 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -C03441 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03441 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03441 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -C03442 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C03442 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C03442 InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-18 -C03444 SMILE [Cl-].[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-18 -C03444 InChI InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-2 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-18 -C03444 InChIKey YFZOUMNUDGGHIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03448 SMILE CC1(C)C2CC(=O)C1(C)CC2O C10H16O2 0 Marvin 26.1 7 2026-09-18 -C03448 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C03448 InChIKey DJQYBVLXBVJHMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03450 SMILE [NH3+]C(CC(=O)c1ccccc1)C([O-])=O C10H11NO3 0 Marvin 26.1 7 2026-09-18 -C03450 InChI InChI=1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14) C10H11NO3 0 Marvin 26.1 7 2026-09-18 -C03450 InChIKey QXRCVKLRAOSZCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03451 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -C03451 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -C03451 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 -C03453 SMILE [O-]C(=O)\C=C/CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C03453 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C03453 InChIKey OOEDHTCVMHDXRH-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 -C03454 SMILE OCC(CO\C=C/[*])OC([*])=O C6H8O4 0 Marvin 26.1 7 2026-09-18 -C03455 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 -C03455 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-18 -C03455 InChIKey VYGQUTWHTHXGQB-SXFSSFKVSA-N Marvin 26.1 7 2026-09-18 -C03456 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H47N4O17P 3 Marvin 26.1 7 2026-09-18 -C03457 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C24H49N5O13P 4 Marvin 26.1 7 2026-09-18 -C03458 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 -C03458 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 -C03458 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03459 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 -C03459 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 -C03459 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03460 SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C03460 InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C03460 InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -C03461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-18 -C03461 InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-18 -C03461 InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 -C03462 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -C03462 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -C03462 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 -C03465 SMILE CCC(C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C03465 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C03465 InChIKey JVQYSWDUAOAHFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03466 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C03466 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C03466 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -C03467 SMILE CC(C)C(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C03467 InChI InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C03467 InChIKey ZXLSKTZECNUVIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03470 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 -C03470 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-18 -C03470 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-18 -C03473 SMILE CC([NH3+])c1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -C03473 InChI InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -C03473 InChIKey CDQPLIAKRDYOCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C03474 SMILE [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 C9H6N2O3 0 Marvin 26.1 7 2026-09-18 -C03474 InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C9H6N2O3 0 Marvin 26.1 7 2026-09-18 -C03474 InChIKey YHQDZJICGQWFHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03476 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 -C03476 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-18 -C03476 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03479 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 -C03479 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-18 -C03479 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-18 -C03483 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -C03483 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -C03483 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -C03485 SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-18 -C03485 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-18 -C03485 InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03486 SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 -C03486 InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 -C03486 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 -C03492 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-18 -C03492 InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-18 -C03492 InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-18 -C03493 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C03493 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C03493 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -C03494 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 -C03494 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 -C03494 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 -C03495 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 -C03495 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-18 -C03495 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -C03497 SMILE [*]OP=O H2O2P 0 Marvin 26.1 7 2026-09-18 -C03498 SMILE [O-]P(=O)O[*] HO3P -1 Marvin 26.1 7 2026-09-18 -C03499 SMILE CCOC(=O)C[C@@H](C)O C6H12O3 0 Marvin 26.1 7 2026-09-18 -C03499 InChI InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 -C03499 InChIKey OMSUIQOIVADKIM-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C03500 SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 -C03500 InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 -C03500 InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03502 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-18 -C03502 InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 -C03502 InChIKey XUDNWQSXPROHLK-RCHULGBISA-N Marvin 26.1 7 2026-09-18 -C03503 SMILE OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C20H18O8 0 Marvin 26.1 7 2026-09-18 -C03503 InChI InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 -C03503 InChIKey KIAQLDGFGYNFJU-DBTZYBQZSA-N Marvin 26.1 7 2026-09-18 -C03505 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 -C03505 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 -C03505 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03506 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 -C03506 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-18 -C03506 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-18 -C03508 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C03508 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C03508 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C03509 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C03509 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -C03509 InChIKey VJDOAZKNBQCAGE-VAYJURFESA-L Marvin 26.1 7 2026-09-18 -C03510 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 -C03510 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 -C03510 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-18 -C03514 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-18 -C03514 InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-18 -C03514 InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-18 -C03515 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O C21H16O12 -2 Marvin 26.1 7 2026-09-18 -C03515 InChI InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O12 -2 Marvin 26.1 7 2026-09-18 -C03515 InChIKey VSUOKLTVXQRUSG-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 -C03516 SMILE [Mg++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32MgN4O4 0 Marvin 26.1 7 2026-09-18 -C03516 InChI InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32MgN4O4 0 Marvin 26.1 7 2026-09-18 -C03516 InChIKey NJVPYKHCKYBZRJ-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -C03517 SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 -C03518 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C03519 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -C03519 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-18 -C03519 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -C03521 SMILE OC[C@H]1O[C@H](O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-18 -C03521 InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8+/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-18 -C03521 InChIKey KSWRTSFNOKOHBE-BIAPBZAGSA-M Marvin 26.1 7 2026-09-18 -C03522 SMILE CNc1ccc(cc1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C03522 InChI InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C03522 InChIKey ZVIDMSBTYRSMAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03523 SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -C03524 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -C03524 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -C03524 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 -C03525 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O C11H19NO9 0 Marvin 26.1 7 2026-09-18 -C03525 InChI InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1 C11H19NO9 0 Marvin 26.1 7 2026-09-18 -C03525 InChIKey BJOZNDRNJJZHPZ-LUWBGTNYSA-N Marvin 26.1 7 2026-09-18 -C03527 SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-18 -C03527 InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-18 -C03527 InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03529 SMILE [*]NC(=O)[C@H](CC(=O)c1ccccc1NC=O)NC([*])=O C12H11N3O4 0 Marvin 26.1 7 2026-09-18 -C03536 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccnc1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-18 -C03536 InChI InChI=1S/C9H13N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,5-9,12-13H,4H2,(H-,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-18 -C03536 InChIKey HOIOQWNHWWQJPL-FNCVBFRFSA-M Marvin 26.1 7 2026-09-18 -C03537 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-18 -C03537 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-18 -C03537 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C03539 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -C03539 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -C03539 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 -C03546 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03546 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03546 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 -C03548 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 -C03548 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 -C03548 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 -C03557 SMILE [NH3+]CCP(O)([O-])=O C2H8NO3P 0 Marvin 26.1 7 2026-09-18 -C03557 InChI InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) C2H8NO3P 0 Marvin 26.1 7 2026-09-18 -C03557 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03561 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03561 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03561 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 -C03564 SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -C03564 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -C03564 InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03566 SMILE [NH3+]C1CC(O)C([NH3+])OC1OC1C([NH3+])CC([NH3+])C(OC2OC(CO)C(O)C([NH3+])C2OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)C1O C22H47N5O15P 4 Marvin 26.1 7 2026-09-18 -C03567 SMILE Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C03567 InChI InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C03567 InChIKey WBOWBLGZAXVREM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03568 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 -C03568 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-18 -C03568 InChIKey SGNZKKOMSOPYFR-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C03569 SMILE Oc1cccc(c1O)-c1ccccc1O C12H10O3 0 Marvin 26.1 7 2026-09-18 -C03569 InChI InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H C12H10O3 0 Marvin 26.1 7 2026-09-18 -C03569 InChIKey USBNIYMZDQVDSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03570 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C03570 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C03570 InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 -C03571 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C03571 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C03571 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03572 SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -C03572 InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -C03572 InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 -C03573 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[*] C6H11O5 0 Marvin 26.1 7 2026-09-18 -C03574 SMILE [O-]C=[NH+]c1ccccc1C=O C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C03574 InChI InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C03574 InChIKey PVIMSPYDDGDCTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03575 SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-18 -C03575 InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-18 -C03575 InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03576 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -C03576 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -C03576 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03577 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -C03577 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -C03577 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 -C03578 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8 0 Marvin 26.1 7 2026-09-18 -C03579 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-18 -C03579 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 -C03579 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 -C03580 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 -C03580 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-18 -C03580 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-18 -C03582 SMILE Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 C14H12O3 0 Marvin 26.1 7 2026-09-18 -C03582 InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ C14H12O3 0 Marvin 26.1 7 2026-09-18 -C03582 InChIKey LUKBXSAWLPMMSZ-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 C8H6ClN 0 Marvin 26.1 7 2026-09-18 -C03679 InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03680 SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C03680 InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C03680 InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03681 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 -C03681 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 -C03681 InChIKey XMRPGKVKISIQBV-BJMCWZGWSA-N Marvin 26.1 7 2026-09-18 -C03682 SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C03682 InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C03682 InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03683 SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-18 -C03683 InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-18 -C03683 InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-18 -C03684 SMILE CC(=O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -C03684 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -C03684 InChIKey WBJZXBUVECZHCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03685 SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03685 InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C03685 InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -C03686 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-18 -C03686 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-18 -C03686 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-18 -C03690 SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-18 -C03690 InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-18 -C03690 InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03691 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 -C03691 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-18 -C03691 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-18 -C03692 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 -C03693 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C03693 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C03693 InChIKey RWHOZGRAXYWRNX-RWOPYEJCSA-J Marvin 26.1 7 2026-09-18 -C03701 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8 0 Marvin 26.1 7 2026-09-18 -C03702 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 -C03703 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -C03703 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -C03703 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C03706 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -C03707 SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -C03709 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 -C03709 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 -C03709 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-18 -C03710 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -C03710 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -C03710 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03711 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C03711 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C03711 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C03712 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C03712 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C03712 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 -C03715 SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6P -2 Marvin 26.1 7 2026-09-18 -C03716 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 -C03716 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 -C03716 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03717 SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -C03717 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -C03717 InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03719 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 -C03719 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-18 -C03719 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03721 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H9N2O6S -1 Marvin 26.1 7 2026-09-18 -C03722 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -C03722 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -C03722 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03723 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -C03724 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -C03724 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -C03724 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 -C03725 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -C03725 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3/t11-/m0/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -C03725 InChIKey AJFWMDFTVVFMHY-NSHDSACASA-K Marvin 26.1 7 2026-09-18 -C03726 SMILE [NH3+][C@@H](CS([*])=O)C([O-])=O C3H6NO3S 0 Marvin 26.1 7 2026-09-18 -C03727 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -C03727 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -C03727 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C03731 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -C03731 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-18 -C03731 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 -C03733 SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -C03733 InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -C03733 InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-18 -C03734 SMILE [NH3+][C@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -C03734 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m1/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -C03734 InChIKey YHMNHCAJNORJNE-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -C03735 SMILE O[C@H]1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C03735 InChIKey NBSCHQHZLSJFNQ-IHVYINHVSA-L Marvin 26.1 7 2026-09-18 -C03736 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C03736 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C03736 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 -C03737 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C03737 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C03737 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-18 -C03738 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C03738 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5+/m1/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C03738 InChIKey WQXXXVRAFAKQJM-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -C03739 SMILE O[C@@H]1CCCC[C@H]1O C6H12O2 0 Marvin 26.1 7 2026-09-18 -C03739 InChI InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m1/s1 C6H12O2 0 Marvin 26.1 7 2026-09-18 -C03739 InChIKey PFURGBBHAOXLIO-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -C03740 SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 -C03741 SMILE [NH3+][C@@H](CCC([O-])=O)C=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03741 InChI InChI=1S/C5H9NO3/c6-4(3-7)1-2-5(8)9/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C03741 InChIKey MPUUQNGXJSEWTF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C03742 SMILE O[C@H](C#N)c1ccc(O)cc1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C03742 InChI InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C03742 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -C03743 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 -C03743 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 -C03743 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03747 SMILE CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -C03747 InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -C03747 InChIKey BFZHCUBIASXHPK-ODYOLWGQSA-N Marvin 26.1 7 2026-09-18 -C03748 SMILE CC(=O)C1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -C03748 InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19?,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -C03748 InChIKey LOVNYFVWYTXDRE-LPCOOGKISA-N Marvin 26.1 7 2026-09-18 -C03750 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -C03750 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -C03750 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03752 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-18 -C03752 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-18 -C03752 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 -C03753 SMILE ClC1=CC(=O)c2ccccc2C1=O C10H5ClO2 0 Marvin 26.1 7 2026-09-18 -C03753 InChI 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7 2026-09-18 -C03757 SMILE OC(C#N)c1ccc(O)c(O)c1 C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C03757 InChI InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C03757 InChIKey CRISWXPNFWRXSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03758 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -C03758 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -C03758 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C03761 SMILE CC(O)(CC([O-])=O)CC([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -C03761 InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 -C03761 InChIKey NPOAOTPXWNWTSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03762 SMILE [O-]C(=O)C(=O)Cn1cc[nH+]c1 C6H6N2O3 0 Marvin 26.1 7 2026-09-18 -C03762 InChI InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11) C6H6N2O3 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 -C03767 InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03768 SMILE [O-]C(=O)Cc1ccc([*])cc1 C8H6O2 -1 Marvin 26.1 7 2026-09-18 -C03771 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-18 -C03771 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-18 -C03771 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03772 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -C03772 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -C03772 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-18 -C03773 SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7 0 Marvin 26.1 7 2026-09-18 -C03776 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -C03776 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -C03776 InChIKey NELQYZRSPDCGRQ-XZBKPIIZSA-M Marvin 26.1 7 2026-09-18 -C03779 SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 -C03779 InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 -C03779 InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C03782 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -C03782 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -C03782 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -C03783 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C03783 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C03783 InChIKey YMJBYRVFGYXULK-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 -C03785 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C03785 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C03785 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-18 -C03786 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -C03788 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C03789 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1NS([O-])(=O)=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -C03789 InChI InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -C03789 InChIKey DQTRACMFIGDHSN-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 -C03790 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -C03790 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -C03790 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -C03792 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6 0 Marvin 26.1 7 2026-09-18 -C03793 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -C03793 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-18 -C03793 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -C03794 SMILE 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InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -C03850 InChIKey AEOBEOJCBAYXBA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C03851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -C03851 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -C03851 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -C03852 SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 -C03852 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18?,19?/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C03857 InChI InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C03857 InChIKey IDZUORIWVBRHPH-TWOHWVPZSA-N Marvin 26.1 7 2026-09-18 -C03858 SMILE CCCCCCCCCCCCCCCC(O)C([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-18 -C03858 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18?,19?,20-,21-,22+,23-,24-/m1/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-18 -C03858 InChIKey FIFSBOWKHSUGDL-QXOUKQTJSA-O Marvin 26.1 7 2026-09-18 -C03860 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -C03860 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -C03860 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-18 -C03861 SMILE O=C1C=C2Oc3ccccc3OC2=CC1=O C12H6O4 0 Marvin 26.1 7 2026-09-18 -C03861 InChI InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C12H6O4 0 Marvin 26.1 7 2026-09-18 -C03861 InChIKey OEZWQQMRIGCJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C03864 SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 -C03864 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 -C03864 InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -C03865 SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 -C03865 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 -C03865 InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C03868 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 -C03868 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14+,15-,16+ C16H19NO7 0 Marvin 26.1 7 2026-09-18 -C03868 InChIKey XUACNUJFOIKYPQ-HUSLANRSSA-N Marvin 26.1 7 2026-09-18 -C03870 SMILE C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -C03870 InChI InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-2/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -C03870 InChIKey IUYFTHKQEWZTHY-LQQQXCKLSA-L Marvin 26.1 7 2026-09-18 -C03871 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -C03871 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -C03871 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C03872 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -C03872 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -C03872 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C03873 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8P 0 Marvin 26.1 7 2026-09-18 -C03874 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](NC([*])=O)C(=O)N[*] C5H7N2O6P -2 Marvin 26.1 7 2026-09-18 -C03875 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C03878 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -C03878 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -C03878 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 -C03879 SMILE CC(=O)N[C@@H]1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C03882 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 -C03882 InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 -C03882 InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-18 -C03884 SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -C03884 InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -C03884 InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C03885 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-18 -C03885 InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-18 -C03885 InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-18 -C03886 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OC([*])=O)O[C@H]1[*] C6H8O8P -1 Marvin 26.1 7 2026-09-18 -C03887 SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-18 -C03887 InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-18 -C03887 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C03888 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -C03888 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -C03888 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03889 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8P 0 Marvin 26.1 7 2026-09-18 -C03890 SMILE [NH3+]C(CSSCC(NC(=O)C(CC([O-])=O)NC(=O)C(CCC([O-])=O)[NH2+][*])C([O-])=O)C([O-])=O C15H21N4O10S2 -2 Marvin 26.1 7 2026-09-18 -C03892 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 -C03894 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 -C03894 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 -C03894 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C03895 SMILE C[S@](=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O3S 0 Marvin 26.1 7 2026-09-18 -C03897 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -C03897 InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -C03897 InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C03898 SMILE 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CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C04047 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C04047 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 -C04049 SMILE CC(O)(CC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 -C04049 InChI InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O6 -2 Marvin 26.1 7 2026-09-18 -C04049 InChIKey VSMPEEWSBJTSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04050 SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 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IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 -C04054 SMILE [Co+].CC(CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -C04054 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -C04054 InChIKey CZOAGDFHXVBGHF-RTTVZNRNSA-K Marvin 26.1 7 2026-09-18 -C04056 SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 -C04056 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 -C04056 InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-18 -C04058 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 -C04058 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 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O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C04064 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -C04064 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-18 -C04067 SMILE CCOC(=O)C(C)C(=O)C(=O)OCC C9H14O5 0 Marvin 26.1 7 2026-09-18 -C04067 InChI InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 C9H14O5 0 Marvin 26.1 7 2026-09-18 -C04067 InChIKey OQOCQBJWOCRPQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04068 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04068 InChI InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19-,20+,21-,22-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04068 InChIKey QBUWNMMELNULIT-UBXNXWJWSA-N Marvin 26.1 7 2026-09-18 -C04069 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1O C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04069 InChI InChI=1S/C26H28O12/c27-10-16-19(31)20(32)24(38-25-21(33)18(30)14(28)11-34-25)26(36-16)37-23-17(29)13-8-4-5-9-15(13)35-22(23)12-6-2-1-3-7-12/h1-9,14,16,18-21,24-28,30-33H,10-11H2/t14-,16-,18+,19?,20+,21-,24-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04069 InChIKey KSXCVPLBQGWZKZ-PTMRMJEWSA-N Marvin 26.1 7 2026-09-18 -C04070 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H31O11 -1 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -C04084 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 -C04084 InChIKey LCXMRSLFWMMCAS-GAYSYORFSA-N Marvin 26.1 7 2026-09-18 -C04087 SMILE Cn1c[nH+]c(C[C@H](NC([*])=O)C(=O)N[*])c1 C8H11N4O2 1 Marvin 26.1 7 2026-09-18 -C04088 SMILE CCCCCCCCCCCCCCCCCC(=O)S[*] C18H35OS 0 Marvin 26.1 7 2026-09-18 -C04089 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C04089 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C04089 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-18 -C04091 SMILE 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7 2026-09-18 -C04101 InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-18 -C04101 InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-18 -C04102 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -C04102 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -C04102 InChIKey ASWBNKHCZGQVJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04103 SMILE CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H53O8 -1 Marvin 26.1 7 2026-09-18 -C04103 InChI InChI=1S/C28H54O8/c1-2-3-4-5-9-12-15-18-22(35-28-27(34)26(33)25(32)23(21-29)36-28)19-16-13-10-7-6-8-11-14-17-20-24(30)31/h22-23,25-29,32-34H,2-21H2,1H3,(H,30,31)/p-1/t22?,23-,25-,26+,27-,28-/m1/s1 C28H53O8 -1 Marvin 26.1 7 2026-09-18 -C04103 InChIKey MVSYTBQOJXSHFZ-SFOFOFCKSA-M Marvin 26.1 7 2026-09-18 -C04104 SMILE CCC(C)(O)C(O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C04104 InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C04104 InChIKey PDGXJDXVGMHUIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04105 SMILE [O-]C(=O)CC1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -C04105 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -C04105 InChIKey HPEKPJGPWNSAAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04106 SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -C04106 InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 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InChIKey VYGYXAIGQZWAQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04111 SMILE [NH3+][C@@H](CN=C([O-])COP([O-])([O-])=O)C([O-])=O C5H8N2O7P -3 Marvin 26.1 7 2026-09-18 -C04111 InChI InChI=1S/C5H11N2O7P/c6-3(5(9)10)1-7-4(8)2-14-15(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3/t3-/m0/s1 C5H8N2O7P -3 Marvin 26.1 7 2026-09-18 -C04111 InChIKey JSJJKZQTMZKNCS-VKHMYHEASA-K Marvin 26.1 7 2026-09-18 -C04112 SMILE C\C(\C=C/C([O-])=O)=C\C([O-])=O C7H6O4 -2 Marvin 26.1 7 2026-09-18 -C04112 InChI InChI=1S/C7H8O4/c1-5(4-7(10)11)2-3-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)/p-2/b3-2-,5-4- C7H6O4 -2 Marvin 26.1 7 2026-09-18 -C04112 InChIKey LEQDZBVDPGNGMH-LDIADDGTSA-L Marvin 26.1 7 2026-09-18 -C04114 SMILE C[N+](C)(C)C\C=C\C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 -C04114 InChI InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+ C7H13NO2 0 Marvin 26.1 7 2026-09-18 -C04114 InChIKey GUYHPGUANSLONG-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -C04115 SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O 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InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 -C04121 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-18 -C04122 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C04122 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C04122 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -C04125 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C04126 SMILE C[C@@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C04126 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -C04126 InChIKey YBOLZUJJGUZUDC-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C04128 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C04130 SMILE CCCCC(NC(C)=O)([N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-18 -C04130 InChI InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1 C9H16N3O3 1 Marvin 26.1 7 2026-09-18 -C04130 InChIKey RTAWYPPHIMOINL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C04132 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C04132 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C04132 InChIKey WJFVEEAIYIOATH-FMDGEEDCSA-L Marvin 26.1 7 2026-09-18 -C04133 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -C04133 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -C04133 InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -C04134 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C04135 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C04136 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 -C04137 SMILE CC([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -C04137 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5?,6-/m0/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -C04137 InChIKey IMXSCCDUAFEIOE-GDVGLLTNSA-N Marvin 26.1 7 2026-09-18 -C04138 SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -C04138 InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -C04138 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C04141 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C04142 SMILE COC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C7H10N2O4 0 Marvin 26.1 7 2026-09-18 -C04144 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -C04144 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -C04144 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 -C04145 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -C04145 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -C04145 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 -C04146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C04146 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C04146 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 -C04147 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C04147 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C04147 InChIKey QIGJYVCQYDKYDW-WPMDEUETSA-N Marvin 26.1 7 2026-09-18 -C04148 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 -C04148 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-18 -C04148 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -C04149 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 -C04150 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-18 -C04150 InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-18 -C04150 InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-18 -C04164 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O7 0 Marvin 26.1 7 2026-09-18 -C04164 InChI InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 C15H18O7 0 Marvin 26.1 7 2026-09-18 -C04164 InChIKey CJGRGYBLAHPYOM-HOLMNUNMSA-N Marvin 26.1 7 2026-09-18 -C04165 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H30O6 0 Marvin 26.1 7 2026-09-18 -C04165 InChI InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1 C16H30O6 0 Marvin 26.1 7 2026-09-18 -C04165 InChIKey GZSDZJZIZBGBON-YRDUFCKGSA-N Marvin 26.1 7 2026-09-18 -C04166 SMILE CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-18 -C04166 InChI 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InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-18 -C04187 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -C04188 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -C04188 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -C04188 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 -C04191 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C04191 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C04191 InChIKey ISHZQVDNXXXTHD-GOUKQLAUSA-O Marvin 26.1 7 2026-09-18 -C04193 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04193 InChI InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-18 -C04193 InChIKey QBUWNMMELNULIT-SPIUOQJESA-N Marvin 26.1 7 2026-09-18 -C04194 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O12 0 Marvin 26.1 7 2026-09-18 -C04194 InChI InChI=1S/C27H30O12/c1-12-17(28)20(31)22(33)26(36-12)35-11-16-19(30)21(32)23(34)27(38-16)39-25-18(29)14-9-5-6-10-15(14)37-24(25)13-7-3-2-4-8-13/h2-10,12,16-17,19-23,26-28,30-34H,11H2,1H3/t12-,16+,17-,19+,20+,21-,22+,23+,26+,27-/m0/s1 C27H30O12 0 Marvin 26.1 7 2026-09-18 -C04194 InChIKey FFIUTTCXMBJITR-WZQYKBDNSA-N Marvin 26.1 7 2026-09-18 -C04197 SMILE OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 -C04197 InChI InChI=1S/C16H19NO7/c18-7-11-13(20)14(21)15(22)16(23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14+,15-,16+/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 -C04197 InChIKey HHDMMUWDSFASNB-JZYAIQKZSA-N Marvin 26.1 7 2026-09-18 -C04199 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -C04199 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -C04199 InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-18 -C04201 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -C04201 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -C04201 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -C04202 SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 -C04203 SMILE CN(C)c1ccc(N)cc1 C8H12N2 0 Marvin 26.1 7 2026-09-18 -C04203 InChI InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 -C04203 InChIKey BZORFPDSXLZWJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04204 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04204 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04204 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C04205 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -C04205 InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -C04205 InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04207 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -C04207 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -C04207 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04208 SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 -C04208 InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 -C04208 InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04209 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -C04209 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -C04209 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -C04210 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -C04210 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -C04210 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -C04211 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 -C04211 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-18 -C04211 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -C04212 SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -C04215 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C C15H23O8P -1 Marvin 26.1 7 2026-09-18 -C04216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -C04216 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -C04216 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 -C04217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -C04217 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -C04217 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 -C04218 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C44H82O13 0 Marvin 26.1 7 2026-09-18 -C04218 InChI InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1 C44H82O13 0 Marvin 26.1 7 2026-09-18 -C04218 InChIKey DIYJLQPZULMTGY-HNBCZZSGSA-N Marvin 26.1 7 2026-09-18 -C04219 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C04219 InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6?,7-,8?,9?,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C04219 InChIKey CZMRCDWAGMRECN-VGJZKMFDSA-N Marvin 26.1 7 2026-09-18 -C04221 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-18 -C04221 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-18 -C04221 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -C04223 SMILE CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-18 -C04223 InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ C13H18O3 0 Marvin 26.1 7 2026-09-18 -C04223 InChIKey JJRYPZMXNLLZFH-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -C04225 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -C04225 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 -C04225 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 -C04226 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 -C04226 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-18 -C04226 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04227 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -C04227 InChI InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1/t8-/m0/s1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -C04227 InChIKey QHGUCRYDKWKLMG-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -C04229 SMILE [O-]P([O-])(=O)OCCCc1c[nH]c2ccccc12 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 -C04229 InChI InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2 C11H12NO4P -2 Marvin 26.1 7 2026-09-18 -C04229 InChIKey NKEZSFZOUIIZFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04230 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -C04232 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -C04233 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -C04234 SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -C04234 InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -C04234 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-18 -C04235 SMILE [*]SC(=O)CC#C[*] C4H2OS 0 Marvin 26.1 7 2026-09-18 -C04236 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C04236 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C04236 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -C04237 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C04237 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C04237 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04242 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -C04242 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -C04242 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -C04244 SMILE CC(O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C04244 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C04244 InChIKey HKCYZTKHPLJZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04245 SMILE CC(C)CC([NH3+])C([O-])=O.[NH3+]C(Cc1ccccc1)C([O-])=O.[NH3+]C(Cc1ccc(O)cc1)C([O-])=O.[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O C35H47N5O9 0 Marvin 26.1 7 2026-09-18 -C04245 InChI 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InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-18 -C04251 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-18 -C04255 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C04255 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C04255 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-18 -C04256 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C04256 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 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InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C04268 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-18 -C04271 SMILE Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -C04271 InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -C04271 InChIKey ODMIEGVTNZNSLD-WFASDCNBSA-N Marvin 26.1 7 2026-09-18 -C04272 SMILE CC(C)(O)[C@@H](O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 -C04272 InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 -C04272 InChIKey JTEYKUFKXGDTEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C04273 SMILE 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InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -C04336 SMILE OCC([O-])=N[C@@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO10P -3 Marvin 26.1 7 2026-09-18 -C04336 InChI InChI=1S/C8H16NO10P/c10-1-4(11)9-5-7(13)6(12)3(19-8(5)14)2-18-20(15,16)17/h3,5-8,10,12-14H,1-2H2,(H,9,11)(H2,15,16,17)/p-3/t3-,5+,6-,7-,8-/m1/s1 C8H13NO10P -3 Marvin 26.1 7 2026-09-18 -C04336 InChIKey VKPOEZPMXKUZBS-BOSCHMPASA-K Marvin 26.1 7 2026-09-18 -C04337 SMILE COC(=O)[C@@H]([NH3+])CCCNC(=[NH2+])N[N+]([O-])=O C7H17N5O4 2 Marvin 26.1 7 2026-09-18 -C04337 InChI InChI=1S/C7H15N5O4/c1-16-6(13)5(8)3-2-4-10-7(9)11-12(14)15/h5H,2-4,8H2,1H3,(H3,9,10,11)/p+2/t5-/m0/s1 C7H17N5O4 2 Marvin 26.1 7 2026-09-18 -C04337 InChIKey KCWZGJVSDFYRIX-YFKPBYRVSA-P Marvin 26.1 7 2026-09-18 -C04339 SMILE C[N+](C)(C)[C@@H](CCc1[nH+]c(C[C@H](NC([*])=O)C(=O)N[*])cn1[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C29H43N11O16P2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C04348 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 -C04349 SMILE OCC(=O)[C@@H](O)CC(=O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C04349 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,7-8H,1-2H2,(H,11,12)/p-1/t3-/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C04349 InChIKey IBGYNIRCYXIAON-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C04350 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C04350 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C04350 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -C04351 SMILE C\N=C(/C)[C@H](O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 -C04351 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-18 -C04351 InChIKey WJOBFSVTSCWIDG-NGPGYTDTSA-N Marvin 26.1 7 2026-09-18 -C04352 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -C04352 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -C04352 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 -C04353 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C04353 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C04353 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-18 -C04354 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 -C04354 InChI InChI=1S/C12H18O13/c13-1-2(14)7(10(20)21)24-12(5(1)17)25-8-4(16)3(15)6(9(18)19)23-11(8)22/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2-,3-,4-,5+,6-,7-,8+,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 -C04354 InChIKey IMNADAQGVSDVMI-MUAZRATOSA-L Marvin 26.1 7 2026-09-18 -C04359 SMILE CC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 -C04359 InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O9P -2 Marvin 26.1 7 2026-09-18 -C04359 InChIKey QIIZYFWCULOBMW-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 -C04360 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 C27H24O18 0 Marvin 26.1 7 2026-09-18 -C04360 InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 C27H24O18 0 Marvin 26.1 7 2026-09-18 -C04360 InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N Marvin 26.1 7 2026-09-18 -C04361 SMILE CC(=O)O[C@H](CO[*])COC([*])=O C6H8O5 0 Marvin 26.1 7 2026-09-18 -C04366 SMILE [O-]C(=O)\C=C\C(\C=C/C([O-])=O)=C\C([O-])=O C9H5O6 -3 Marvin 26.1 7 2026-09-18 -C04366 InChI InChI=1S/C9H8O6/c10-7(11)3-1-6(5-9(14)15)2-4-8(12)13/h1-5H,(H,10,11)(H,12,13)(H,14,15)/p-3/b3-1-,4-2+,6-5+ C9H5O6 -3 Marvin 26.1 7 2026-09-18 -C04366 InChIKey WKDXBDTUVVLFQV-VFJABLNZSA-K Marvin 26.1 7 2026-09-18 -C04367 SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -C04367 InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -C04367 InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 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InChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H7,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 -C04377 InChIKey RSUNJXJDNOCURF-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 -C04378 SMILE Nc1ncnc2ncn([C@@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C04378 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C04378 InChIKey NVOIXARBSSLBAS-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -C04379 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]33O[C@@H]3C[C@]12C C21H28O3 0 Marvin 26.1 7 2026-09-18 -C04379 InChI InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 -C04379 InChIKey FFMULFMLARAIRH-OUZKAEIWSA-N Marvin 26.1 7 2026-09-18 -C04382 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C04382 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-39-44(36,37)38)16(43-17-9(26-2)13(33)10(30)6(3-29)41-17)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-18 -C04382 InChIKey SEGYNYCECWFUID-HZYVHMACSA-O Marvin 26.1 7 2026-09-18 -C04385 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@@H]1O C24H21O11 -1 Marvin 26.1 7 2026-09-18 -C04385 InChI InChI=1S/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/p-1/t15-,19-,20+,21-,24+/m1/s1 C24H21O11 -1 Marvin 26.1 7 2026-09-18 -C04385 InChIKey OHNRTHKUHQUYJX-XWXRQGFWSA-M Marvin 26.1 7 2026-09-18 -C04386 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4 0 Marvin 26.1 7 2026-09-18 -C04387 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C04390 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C04390 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C04390 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -C04391 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 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InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 -C04399 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -C04403 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 -C04403 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 -C04403 InChIKey IGWCSVFNNDSUBK-AHBBERBXSA-M Marvin 26.1 7 2026-09-18 -C04404 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 -C04404 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 -C04404 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 -C04405 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C04405 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C04405 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 -C04409 SMILE [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -C04409 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -C04409 InChIKey KACPVQQHDVBVFC-OIFXTYEKSA-M Marvin 26.1 7 2026-09-18 -C04411 SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -C04411 InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 -C04411 InChIKey RNQHMTFBUSSBJQ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -C04415 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 -C04415 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 -C04415 InChIKey LJFYQZQUAULRDF-FDGSXQGBSA-M Marvin 26.1 7 2026-09-18 -C04416 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 -C04416 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -C04416 InChIKey KKCUYJKFHVZXJO-AWKCEKCTSA-N Marvin 26.1 7 2026-09-18 -C04418 SMILE CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-18 -C04418 InChI InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/p-3/t16-,17-/m0/s1 C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-18 -C04418 InChIKey DWIHCEZUWCRUES-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 -C04419 SMILE [O-]C(=O)N1C2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])C2NC1=O C18H26N5O6S -1 Marvin 26.1 7 2026-09-18 -C04420 SMILE OC[C@H]1O[C@@]2(CO)OC[C@]3(O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2[C@@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-18 -C04420 InChI InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-18 -C04420 InChIKey KSRQDWNGXKYIDO-IYDDCBTQSA-N Marvin 26.1 7 2026-09-18 -C04421 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -C04421 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -C04421 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C04422 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5 0 Marvin 26.1 7 2026-09-18 -C04423 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N)n1cnc2c(O)ncnc12 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-18 -C04423 InChI InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-18 -C04423 InChIKey DGVSIBCCYUVRNA-NNYOXOHSSA-L Marvin 26.1 7 2026-09-18 -C04424 SMILE CC(C)C(=O)SCCC(S)CCCCC(O)=N C12H23NO2S2 0 Marvin 26.1 7 2026-09-18 -C04424 InChI InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14) C12H23NO2S2 0 Marvin 26.1 7 2026-09-18 -C04424 InChIKey UEFURMXXHJCLJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04425 SMILE C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 -C04425 InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 -C04425 InChIKey UOKVQQMBGVMXPU-CJPDYEHRSA-O Marvin 26.1 7 2026-09-18 -C04426 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 -C04426 InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 -C04426 InChIKey ITVFJXYJMFKBES-ACMLXWNCSA-I Marvin 26.1 7 2026-09-18 -C04427 SMILE CC([O-])=N[C@@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C04427 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C04427 InChIKey DZOGQXKQLXAPND-GWOJABOKSA-I Marvin 26.1 7 2026-09-18 -C04428 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C20H34NO16 -1 Marvin 26.1 7 2026-09-18 -C04428 InChI InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/p-1/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1 C20H34NO16 -1 Marvin 26.1 7 2026-09-18 -C04428 InChIKey DOTQRWNRHKNWIL-MOBJFDSMSA-M Marvin 26.1 7 2026-09-18 -C04431 SMILE [O-]C(=O)\C=C1\OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -C04431 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3+ C6H3O4 -1 Marvin 26.1 7 2026-09-18 -C04431 InChIKey AYFXPGXAZMFWNH-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -C04433 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 -C04433 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 -C04433 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -C04434 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 -C04434 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-18 -C04434 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-18 -C04435 SMILE CC(C)C(=C)C\C=C(\C)C=O C10H16O 0 Marvin 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InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-18 -C04458 InChIKey CWOLTUKRSULKST-PNUZMXECSA-M Marvin 26.1 7 2026-09-18 -C04461 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H]1OP([O-])([O-])=O C8H12NO12P2 -5 Marvin 26.1 7 2026-09-18 -C04461 InChI InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-5/t4-,5-,6-,7-,8-/m1/s1 C8H12NO12P2 -5 Marvin 26.1 7 2026-09-18 -C04461 InChIKey WBYIPZVSBSKNQR-FMDGEEDCSA-I Marvin 26.1 7 2026-09-18 -C04462 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -C04462 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -C04462 InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-18 -C04465 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C76H142O15 0 Marvin 26.1 7 2026-09-18 -C04465 InChI InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 C76H142O15 0 Marvin 26.1 7 2026-09-18 -C04465 InChIKey VTTNQXWXPJHFRB-DJPNOUAQSA-N Marvin 26.1 7 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[NH3+]CCOP([O-])(=O)OC[C@H](O)CO[*] C5H13NO6P 0 Marvin 26.1 7 2026-09-18 -C04477 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C04477 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C04477 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 -C04478 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 -C04478 InChI InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 -C04478 InChIKey RTNBXJBOAIDPME-SHUUEZRQSA-K Marvin 26.1 7 2026-09-18 -C04479 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 -C04479 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-18 -C04479 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-18 -C04480 SMILE O\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04480 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1-,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04480 InChIKey QTJJMXJJLLAWNP-OIFXTYEKSA-L Marvin 26.1 7 2026-09-18 -C04482 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C14H26N2O11P 1 Marvin 26.1 7 2026-09-18 -C04483 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C04483 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C04483 InChIKey KXGVEGMKQFWNSR-LLQZFEROSA-M Marvin 26.1 7 2026-09-18 -C04484 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04484 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04484 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-18 -C04485 SMILE CC(=O)OCCC#Cc1ccc(s1)-c1cccs1 C14H12O2S2 0 Marvin 26.1 7 2026-09-18 -C04485 InChI InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 C14H12O2S2 0 Marvin 26.1 7 2026-09-18 -C04485 InChIKey KHPAKGUGOFYJNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04486 SMILE OCCC#Cc1ccc(s1)-c1cccs1 C12H10OS2 0 Marvin 26.1 7 2026-09-18 -C04486 InChI 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7 2026-09-18 -C04489 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -C04489 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -C04489 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -C04491 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30ClO15 -1 Marvin 26.1 7 2026-09-18 -C04491 InChI InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/p-1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 C27H30ClO15 -1 Marvin 26.1 7 2026-09-18 -C04491 InChIKey ADZHXBNWNZIHIX-XYGAWYNKSA-M Marvin 26.1 7 2026-09-18 -C04494 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 -C04494 InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-18 -C04494 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 -C04498 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -C04498 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -C04498 InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 -C04501 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C04501 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C04501 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 -C04502 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -C04503 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -C04503 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -C04503 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04504 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 -C04507 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -C04507 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -C04507 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-18 -C04509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C04509 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C04509 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-18 -C04512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -C04514 SMILE O[C@H]1C=Cc2ccccc2[C@@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-18 -C04514 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-18 -C04514 InChIKey QPUHWUSUBHNZCG-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 -C04515 SMILE O[C@@H]([*])CC(=O)SCCNC([*])=O C6H9NO3S 0 Marvin 26.1 7 2026-09-18 -C04516 SMILE O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C34H28O22 0 Marvin 26.1 7 2026-09-18 -C04516 InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 C34H28O22 0 Marvin 26.1 7 2026-09-18 -C04516 InChIKey RATQVALKDAUZBW-XPMKZLBQSA-N Marvin 26.1 7 2026-09-18 -C04517 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 -C04518 SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -C04518 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C04518 InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-18 -C04520 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C04520 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C04520 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-18 -C04521 SMILE CC([O-])=N[C@H]1[C@H]2O[C@](C[C@@H]1O)(OC2C(O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-18 -C04521 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6?,7+,8?,9+,11-/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-18 -C04521 InChIKey NCMJSVDTRDLWJE-GSQQXRCOSA-L Marvin 26.1 7 2026-09-18 -C04522 SMILE [O-]C(=O)CC1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C04522 InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C04522 InChIKey WGZZDRVKIXVYEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04524 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -C04524 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -C04524 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04525 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -C04525 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -C04525 InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 -C04526 SMILE C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 -C04526 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-18 -C04526 InChIKey IVYIIYNMXYWZJH-SPEROGKNSA-O Marvin 26.1 7 2026-09-18 -C04527 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -C04527 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -C04527 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04529 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CCC([O-])=O)C([O-])=O C17H27O7 -3 Marvin 26.1 7 2026-09-18 -C04529 InChI InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C17H27O7 -3 Marvin 26.1 7 2026-09-18 -C04529 InChIKey QFOFNCNFUGQWTO-DYVFJYSZSA-K Marvin 26.1 7 2026-09-18 -C04530 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 -C04530 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24?,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -C04530 InChIKey UVNXFLZMQCAWCP-TURWDIKPSA-N Marvin 26.1 7 2026-09-18 -C04534 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C04534 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C04534 InChIKey ITPHOIFCAFNCLL-QRZGKKJRSA-L Marvin 26.1 7 2026-09-18 -C04535 SMILE CC(C)C(=O)\C=C\C=C(/O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C04535 InChI InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3+,8-5- C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C04535 InChIKey OEUMAONYVQQDBW-LHOHZTISSA-M Marvin 26.1 7 2026-09-18 -C04536 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 -C04536 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-18 -C04536 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-18 -C04540 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 -C04540 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-18 -C04540 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-18 -C04541 SMILE COC(=O)[C@@H]([NH3+])CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O C18H21N4O6 1 Marvin 26.1 7 2026-09-18 -C04541 InChI InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/t17-/m0/s1 C18H21N4O6 1 Marvin 26.1 7 2026-09-18 -C04541 InChIKey KFMQXGKSRXQOOG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -C04542 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C13H24N3O8 1 Marvin 26.1 7 2026-09-18 -C04543 SMILE CCCCS(=N)(=O)CCC([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 -C04543 InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 -C04543 InChIKey KJQFBVYMGADDTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -C04544 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -C04544 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C04546 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-18 -C04546 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-18 -C04546 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 -C04547 SMILE COc1cc(\C=C\c2ccc(O)c(OC)c2)ccc1O C16H16O4 0 Marvin 26.1 7 2026-09-18 -C04547 InChI InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ C16H16O4 0 Marvin 26.1 7 2026-09-18 -C04547 InChIKey KQPXJFAYGYIGRU-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -C04548 SMILE C[NH2+]CC(O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C04548 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C04548 InChIKey YRCWQPVGYLYSOX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C04549 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -C04552 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(O)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C04552 InChI InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C04552 InChIKey BYWLLSQTJBXAPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04553 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04553 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -C04553 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04554 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 -C04554 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 -C04554 InChIKey ITZYGDKGRKKBSN-SQZYAAIWSA-M Marvin 26.1 7 2026-09-18 -C04555 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 -C04555 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 -C04555 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 -C04556 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -C04556 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -C04556 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04558 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C04558 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C04558 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04559 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C04559 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C04559 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04561 SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -C04561 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -C04561 InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 -C04562 SMILE C[C@H](O)[C@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -C04562 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -C04562 InChIKey VDARBCCMTDKLBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 -C04563 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C04563 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C04563 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-18 -C04564 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C04565 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C04572 SMILE CN(O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C12H17N4O8S -3 Marvin 26.1 7 2026-09-18 -C04572 InChI InChI=1S/C12H20N4O8S/c1-16(24)12(23)25-5-7(10(20)14-4-9(18)19)15-8(17)3-2-6(13)11(21)22/h6-7,24H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-3/t6-,7-/m0/s1 C12H17N4O8S -3 Marvin 26.1 7 2026-09-18 -C04572 InChIKey RITFSVQFPRZDHQ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C04573 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C04573 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C04573 InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 -C04574 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -C04574 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -C04574 InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-18 -C04575 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -C04575 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -C04575 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -C04576 SMILE 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CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C04675 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C04675 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 -C04676 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-18 -C04676 InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14 -1 Marvin 26.1 7 2026-09-18 -C04684 SMILE [O-]C(Cc1ccccc1)=NCP([O-])(=O)Oc1cccc(c1)C([O-])=O C16H13NO6P -3 Marvin 26.1 7 2026-09-18 -C04684 InChI InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/p-3 C16H13NO6P -3 Marvin 26.1 7 2026-09-18 -C04684 InChIKey PQNMYMXNEUQFAJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C04685 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)C1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C04685 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18?/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C04685 InChIKey BGKHCLZFGPIKKU-BGEXMHJYSA-M Marvin 26.1 7 2026-09-18 -C04686 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C04686 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O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 -C04691 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 -C04691 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 -C04692 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C([O-])=O C12H18N5O4 1 Marvin 26.1 7 2026-09-18 -C04695 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-18 -C04695 InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-17(30)15(28)20(16(29)18(21)31)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17-,18+,19-,20-,21+,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-18 -C04695 InChIKey ZBIDXXVRKIWIKP-DULXVFQLSA-N Marvin 26.1 7 2026-09-18 -C04698 SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 -C04698 InChI InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 -C04698 InChIKey ZUPSABSQBFCIOU-IBVRSMRASA-N Marvin 26.1 7 2026-09-18 -C04700 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -C04700 InChI InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-8/t14-,15?,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -C04700 InChIKey RLNOPSGEZLGFAH-OCMBHFTRSA-F Marvin 26.1 7 2026-09-18 -C04702 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 -C04702 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 -C04702 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-18 -C04703 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -C04703 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -C04703 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-18 -C04706 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -C04706 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -C04706 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -C04707 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C04707 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C04707 InChIKey YRTJDWROBKPZNV-KMXMBPPJSA-M Marvin 26.1 7 2026-09-18 -C04708 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 -C04709 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP([O-])([O-])=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-18 -C04709 InChI InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-18 -C04709 InChIKey GAODGIPKEKRVEC-MLIDHZNVSA-M Marvin 26.1 7 2026-09-18 -C04711 SMILE CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 -C04711 InChI InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 -C04711 InChIKey PNRXZPUOVXRYEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04712 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 -C04712 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 -C04712 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 -C04713 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -C04713 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -C04713 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 -C04714 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC(COC([*])=O)COC([*])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -C04715 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -C04715 InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -C04715 InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-18 -C04717 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C04717 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C04717 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 -C04718 SMILE CC1(C)OC2(C)CCC1CC(=O)O2 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C04718 InChI InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C04718 InChIKey KAUZXNDCPVMFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04719 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-18 -C04719 InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-18 -C04719 InChIKey LPUCQUKLBVSNAF-UJXPUUNTSA-N Marvin 26.1 7 2026-09-18 -C04720 SMILE COc1ccc2N(O)C(=O)C(O)Oc2c1 C9H9NO5 0 Marvin 26.1 7 2026-09-18 -C04720 InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C9H9NO5 0 Marvin 26.1 7 2026-09-18 -C04720 InChIKey GDNZNIJPBQATCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04721 SMILE C[C@@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -C04721 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17+,18-,19+,20-,21-,22-,25-,26+/m0/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -C04721 InChIKey WVULKSPCQVQLCU-ZGFCPQMKSA-L Marvin 26.1 7 2026-09-18 -C04722 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 -C04722 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19?,20?,21?,22-,23+,24?,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 -C04722 InChIKey CNWPIIOQKZNXBB-SQZFNYHNSA-M Marvin 26.1 7 2026-09-18 -C04724 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 -C04724 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-18 -C04724 InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-18 -C04726 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C04727 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 -C04729 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -C04729 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-18 -C04729 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -C04730 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 -C04731 SMILE C[N+]1([O-])CCC(=CC1)c1ccccc1 C12H15NO 0 Marvin 26.1 7 2026-09-18 -C04731 InChI InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 C12H15NO 0 Marvin 26.1 7 2026-09-18 -C04731 InChIKey FZVSMNOAJGWONA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04732 SMILE 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InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 -C04734 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -C04735 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C04736 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C04737 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C37H66NO18 0 Marvin 26.1 7 2026-09-18 -C04738 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -C04738 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -C04738 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 -C04739 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -C04739 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -C04739 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 -C04740 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21 -1 Marvin 26.1 7 2026-09-18 -C04741 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C04741 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C04741 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-18 -C04742 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -C04742 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -C04742 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 -C04744 SMILE CN(C=O)C1=C(N)NC(=[NH2+])N=C1[O-] C6H9N5O2 0 Marvin 26.1 7 2026-09-18 -C04744 InChI InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C6H9N5O2 0 Marvin 26.1 7 2026-09-18 -C04744 InChIKey CGWDNAFNQOBSCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C04746 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 -C04746 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 -C04746 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 -C04750 SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 -C04751 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -C04751 InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -C04751 InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 -C04752 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -C04752 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -C04752 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C04755 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14P -1 Marvin 26.1 7 2026-09-18 -C04756 SMILE [NH3+]CCOP([O-])(=O)OCC(CO\C=C/[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 -C04758 SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C04758 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C04758 InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-18 -C04759 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13 1 Marvin 26.1 7 2026-09-18 -C04760 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C04760 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29?,30?,31?,32-,33-,34+,36?,38-,39-,40?,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C04760 InChIKey MNYDLIUNNOCPHG-LLKMTTQRSA-I Marvin 26.1 7 2026-09-18 -C04763 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C04767 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -C04767 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -C04767 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 -C04768 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6P -2 Marvin 26.1 7 2026-09-18 -C04771 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -C04771 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -C04771 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C04773 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C04773 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C04773 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C04775 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H31O16 0 Marvin 26.1 7 2026-09-18 -C04776 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C18H29N3O13 0 Marvin 26.1 7 2026-09-18 -C04778 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 -C04778 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-18 -C04778 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 -C04780 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C04780 InChI InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C04780 InChIKey BZXZFDKIRZBJEP-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 -C04783 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C04783 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C04783 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 -C04785 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C04785 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C04785 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 -C04787 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40ClO20 -1 Marvin 26.1 7 2026-09-18 -C04787 InChI InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/p-1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1 C33H40ClO20 -1 Marvin 26.1 7 2026-09-18 -C04787 InChIKey YBNGEAZRGBGUSJ-MWHWZGIKSA-M Marvin 26.1 7 2026-09-18 -C04789 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14P -1 Marvin 26.1 7 2026-09-18 -C04791 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 -C04792 SMILE CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9P 0 Marvin 26.1 7 2026-09-18 -C04793 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-18 -C04793 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 -C04793 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 -C04794 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -C04794 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -C04794 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-18 -C04796 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04796 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04796 InChIKey FNEGJFDTWWXQES-QTWONPPNSA-M Marvin 26.1 7 2026-09-18 -C04797 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04797 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -C04797 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 -C04798 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C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 -C04804 InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 -C04804 InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-18 -C04805 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 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[O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -C04807 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -C04807 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C04808 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 -C04808 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 -C04808 InChIKey PTVYOHQZLXNCIG-IXAGMXAFSA-L Marvin 26.1 7 2026-09-18 -C04811 SMILE Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[NH+]=C([O-])CCC([O-])=N C12H17N5O9P -3 Marvin 26.1 7 2026-09-18 -C04811 InChI InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/p-3/t5-,8-,9-,12-/m1/s1 C12H17N5O9P -3 Marvin 26.1 7 2026-09-18 -C04811 InChIKey VDSCQGGPSPZSLA-JJNLEZRASA-K Marvin 26.1 7 2026-09-18 -C04812 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 -C04812 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 -C04812 InChIKey RCHWKUFHKPKXKQ-UZAAGFTCSA-N Marvin 26.1 7 2026-09-18 -C04814 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 -C04814 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -C04814 InChIKey DWEXIFLNCXYYAA-IIEBKBIYSA-N Marvin 26.1 7 2026-09-18 -C04815 SMILE OC[C@H]1CC=C(O)C(=O)[C@@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-18 -C04815 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m1/s1 C7H10O4 0 Marvin 26.1 7 2026-09-18 -C04815 InChIKey JJEJEUFVVGEVHG-INEUFUBQSA-N Marvin 26.1 7 2026-09-18 -C04817 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13 1 Marvin 26.1 7 2026-09-18 -C04818 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 -C04819 SMILE CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1OC(C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C42H69N8O22 -5 Marvin 26.1 7 2026-09-18 -C04819 InChI InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/p-5/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1 C42H69N8O22 -5 Marvin 26.1 7 2026-09-18 -C04819 InChIKey UVSCRUWDVRYDQM-JZRPQBGFSA-I Marvin 26.1 7 2026-09-18 -C04822 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C04822 InChI 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InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 -C04824 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 -C04825 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C21H34N2O17 0 Marvin 26.1 7 2026-09-18 -C04827 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C04830 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C04830 InChI 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InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8+/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C04835 InChIKey YCLHGWBUIYKBPM-NBFHXWIWSA-M Marvin 26.1 7 2026-09-18 -C04839 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1OS([O-])(=O)=O C12H19O13S -1 Marvin 26.1 7 2026-09-18 -C04839 InChI InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/p-1/t3-,4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1 C12H19O13S -1 Marvin 26.1 7 2026-09-18 -C04839 InChIKey OGFGYTRGDDWUKC-VFAVGCSDSA-M Marvin 26.1 7 2026-09-18 -C04840 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 -C04840 InChI 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InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C04853 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 -C04855 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C20H34NO16 0 Marvin 26.1 7 2026-09-18 -C04856 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -C04856 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 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InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 -C05073 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-18 -C05076 SMILE CC(C)C1(C)NC(=NC1=O)c1nc2ccccc2cc1C([O-])=O C17H16N3O3 -1 Marvin 26.1 7 2026-09-18 -C05076 InChI InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1 C17H16N3O3 -1 Marvin 26.1 7 2026-09-18 -C05076 InChIKey CABMTIJINOIHOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05079 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C05079 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C05079 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05080 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -C05080 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -C05080 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 -C05086 SMILE CCC1N=C([O-])C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C([O-])C(C)N=C([O-])C(CC(C)C)N(C)C(=O)C(N=C([O-])C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 -C05086 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+ C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 -C05086 InChIKey PMATZTZNYRCHOR-IMVLJIQESA-J Marvin 26.1 7 2026-09-18 -C05100 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -C05100 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -C05100 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05103 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -C05103 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -C05103 InChIKey FOUJWBXBKVVHCJ-GXYLSVPFSA-N Marvin 26.1 7 2026-09-18 -C05104 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -C05104 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -C05104 InChIKey PKEPPDGGTSZLBL-WIMCOPAWSA-N Marvin 26.1 7 2026-09-18 -C05107 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 -C05107 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 -C05107 InChIKey RUSSPKPUXDSHNC-DDPQNLDTSA-N Marvin 26.1 7 2026-09-18 -C05108 SMILE C[C@H](CCC=C(C)C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 -C05108 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -C05108 InChIKey CHGIKSSZNBCNDW-HFPXORMNSA-N Marvin 26.1 7 2026-09-18 -C05109 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H52O 0 Marvin 26.1 7 2026-09-18 -C05109 InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 -C05109 InChIKey MBZYKEVPFYHDOH-BQNIITSRSA-N Marvin 26.1 7 2026-09-18 -C05110 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 C28H48O 0 Marvin 26.1 7 2026-09-18 -C05110 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -C05110 InChIKey SCEZIHJVTBQOLS-GDNVEGMJSA-N Marvin 26.1 7 2026-09-18 -C05111 SMILE CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 -C05111 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -C05111 InChIKey LMYZQUNLYGJIHI-CEYCLBAKSA-N Marvin 26.1 7 2026-09-18 -C05113 SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-18 -C05113 InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-18 -C05113 InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-18 -C05116 SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05116 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05116 InChIKey QHHKKMYHDBRONY-RMNRSTNRSA-I Marvin 26.1 7 2026-09-18 -C05117 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C05117 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C05117 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-18 -C05118 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C05118 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C05118 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05119 SMILE CC(C)CC(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C05119 InChI InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C05119 InChIKey KMUSXGCRMMQDBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05122 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -C05122 InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -C05122 InChIKey WBWWGRHZICKQGZ-IECFWMJSSA-L Marvin 26.1 7 2026-09-18 -C05123 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-18 -C05123 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-18 -C05123 InChIKey SUMDYPCJJOFFON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05125 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C05125 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C05125 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05126 SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-18 -C05126 InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-18 -C05126 InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -C05127 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 -C05127 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -C05127 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C05130 SMILE O=CCc1cnc[nH]1 C5H6N2O 0 Marvin 26.1 7 2026-09-18 -C05130 InChI InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) C5H6N2O 0 Marvin 26.1 7 2026-09-18 -C05130 InChIKey MQSRGWNVEZRLDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05131 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c(CC([O-])=O)c1 C10H14N2O6 0 Marvin 26.1 7 2026-09-18 -C05131 InChI InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1 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InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8-,10-,11-,14-,15+/m1/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -C05136 InChIKey SEYXOWCSNBSTSI-PHMHICHTSA-L Marvin 26.1 7 2026-09-18 -C05138 SMILE CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -C05138 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C05138 InChIKey JERGUCIJOXJXHF-BZXJGPHVSA-N Marvin 26.1 7 2026-09-18 -C05139 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05139 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05139 InChIKey QQIVKFZWLZJXJT-DNKQKWOHSA-N Marvin 26.1 7 2026-09-18 -C05140 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05140 InChI InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05140 InChIKey SSBCZTXGVMMZOT-NBBHSKLNSA-N Marvin 26.1 7 2026-09-18 -C05141 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -C05141 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -C05141 InChIKey PROQIPRRNZUXQM-ZXXIGWHRSA-N Marvin 26.1 7 2026-09-18 -C05143 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-18 -C05143 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-18 -C05143 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 -C05145 SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C05145 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C05145 InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05146 SMILE [O-]C1=NC([O-])=[NH+]C1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 -C05146 InChI InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/p-1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 -C05146 InChIKey WJRBRSLFGCUECM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05147 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C05147 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C05147 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -C05148 SMILE COC(CCC(C)C1O[C@]23CC(OC(=O)CC(OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)C(C)O)[C@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-18 -C05148 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18?,19-,20+,21?,24?,25?,26?,29?,31+,32+/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-18 -C05148 InChIKey REAZZDPREXHWNV-FNYQTHNFSA-N Marvin 26.1 7 2026-09-18 -C05149 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2CC(OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-18 -C05149 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-18 -C05149 InChIKey MJQUEDHRCUIRLF-YCVQJEHTSA-N Marvin 26.1 7 2026-09-18 -C05150 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -C05150 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -C05150 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-18 -C05151 SMILE 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InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 -C05165 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C05167 SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -C05172 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 -C05172 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 -C05172 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05174 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-18 -C05174 InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 -C05174 InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C05175 SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 -C05175 InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 -C05175 InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C05176 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C05176 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C05176 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -C05177 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C05177 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C05177 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 -C05178 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C05178 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C05178 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -C05179 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C05179 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C05179 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 -C05189 SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 -C05189 InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-18 -C05189 InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05190 SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-18 -C05190 InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-18 -C05190 InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05191 SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-18 -C05191 InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-18 -C05191 InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05193 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 C21H17NO6 0 Marvin 26.1 7 2026-09-18 -C05193 InChI InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 C21H17NO6 0 Marvin 26.1 7 2026-09-18 -C05193 InChIKey LEHAJESKGINQOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05194 SMILE COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12 C21H17NO5 0 Marvin 26.1 7 2026-09-18 -C05194 InChI InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3 C21H17NO5 0 Marvin 26.1 7 2026-09-18 -C05194 InChIKey JPXUJRDPZQUCNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05195 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05195 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05195 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C05197 SMILE [*]NC(=O)CNC([*])=O C3H4N2O2 0 Marvin 26.1 7 2026-09-18 -C05198 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -C05198 InChI InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -C05198 InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -C05200 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 -C05200 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 -C05200 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 -C05201 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 -C05201 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 -C05201 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05202 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C05202 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C05202 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C05203 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C05203 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C05203 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05204 SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-18 -C05204 InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-18 -C05204 InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -C05205 SMILE CSCC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O2S 0 Marvin 26.1 7 2026-09-18 -C05206 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 -C05207 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 -C05208 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7P 0 Marvin 26.1 7 2026-09-18 -C05209 SMILE [NH3+]CCOP([O-])(=O)OCC(O)CO[*] C5H13NO6P 0 Marvin 26.1 7 2026-09-18 -C05210 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7P 0 Marvin 26.1 7 2026-09-18 -C05212 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O C9H18NO7P 0 Marvin 26.1 7 2026-09-18 -C05217 SMILE OC(CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 -C05218 SMILE CC(=O)OC(CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -C05220 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C05220 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C05220 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 -C05223 SMILE CCCCCCCCCCCC(=O)S[*] C12H23OS 0 Marvin 26.1 7 2026-09-18 -C05226 SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 -C05229 SMILE CC(C)(O)CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H22O5 0 Marvin 26.1 7 2026-09-18 -C05229 InChI InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-18 -C05229 InChIKey KSSHIKBOZWMDTR-KXBFYZLASA-N Marvin 26.1 7 2026-09-18 -C05230 SMILE CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H20O4 0 Marvin 26.1 7 2026-09-18 -C05230 InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-18 -C05230 InChIKey OFWYIUYVHYPQNX-JXFKEZNVSA-N Marvin 26.1 7 2026-09-18 -C05231 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C05231 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C05231 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-18 -C05232 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -C05235 SMILE CC(=O)CO C3H6O2 0 Marvin 26.1 7 2026-09-18 -C05235 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 -C05235 InChIKey XLSMFKSTNGKWQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05239 SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-18 -C05239 InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-18 -C05239 InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05243 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C05243 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C05243 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -C05247 SMILE CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12 C20H15NO5 0 Marvin 26.1 7 2026-09-18 -C05247 InChI InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 C20H15NO5 0 Marvin 26.1 7 2026-09-18 -C05247 InChIKey UYMYPMGPARAZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05250 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 -C05252 SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-18 -C05252 InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-18 -C05252 InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05253 SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-18 -C05253 InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-18 -C05253 InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05258 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05258 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05258 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 -C05259 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05259 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05259 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -C05260 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05260 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05260 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 -C05261 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05261 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05261 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -C05262 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05262 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05262 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 -C05263 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05263 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05263 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -C05264 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05264 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05264 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-18 -C05265 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05265 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05265 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -C05266 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05266 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05266 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 -C05267 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05267 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05267 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -C05268 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05268 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05268 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-18 -C05269 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05269 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05269 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -C05270 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05270 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05270 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -C05271 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05271 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05271 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 -C05272 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05272 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05272 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 -C05273 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05273 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05273 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 -C05274 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05274 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05274 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -C05275 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05275 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05275 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-18 -C05276 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05276 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05276 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 -C05278 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05278 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05278 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 -C05279 SMILE CCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05279 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05279 InChIKey BNPQDIKRZDRREL-GQUYLXGASA-I Marvin 26.1 7 2026-09-18 -C05280 SMILE CCCCC\C=C/C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05280 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C05280 InChIKey KEPSPLQXVPROMK-ASJCJLDXSA-I Marvin 26.1 7 2026-09-18 -C05281 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -C05281 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -C05281 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05282 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -C05282 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -C05282 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -C05283 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -C05283 InChI InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -C05283 InChIKey JBFYFLXEJFQWMU-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -C05284 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05284 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05284 InChIKey WSCUHXPGYUMQEX-KCZNZURUSA-N Marvin 26.1 7 2026-09-18 -C05285 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -C05285 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C05285 InChIKey RZRPTBIGEANTGU-IRIMSJTPSA-N Marvin 26.1 7 2026-09-18 -C05290 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05290 InChI InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05290 InChIKey XGUHPTGEXRHMQQ-BGJMDTOESA-N Marvin 26.1 7 2026-09-18 -C05291 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](O)CC1=CC(=O)CC[C@]31C C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05291 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15+,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05291 InChIKey RNCGWYKXAJCOLD-JUKXBMAYSA-N Marvin 26.1 7 2026-09-18 -C05293 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 -C05293 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15+,16+,17+,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -C05293 InChIKey NVKAWKQGWWIWPM-MISPCMORSA-N Marvin 26.1 7 2026-09-18 -C05294 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05294 InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C05294 InChIKey YLTCTXBDDHSLCS-KOUJMVCDSA-N 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C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-18 -C05300 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-18 -C05300 InChIKey WPOCIZJTELRQMF-QFXBJFAPSA-N Marvin 26.1 7 2026-09-18 -C05301 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -C05301 InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -C05301 InChIKey DILDHNKDVHLEQB-XSSYPUMDSA-N Marvin 26.1 7 2026-09-18 -C05302 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05302 InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -C05302 InChIKey CQOQDQWUFQDJMK-SSTWWWIQSA-N Marvin 26.1 7 2026-09-18 -C05306 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O5 2 Marvin 26.1 7 2026-09-18 -C05306 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H74MgN4O5 2 Marvin 26.1 7 2026-09-18 -C05306 InChIKey CAYXHNAXRXQMMG-AELXDTJTSA-N Marvin 26.1 7 2026-09-18 -C05307 SMILE [Mg++].CCC1=C2C=C3N=C4\C(C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 -C05307 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-18 -C05307 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-18 -C05308 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C05308 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C05308 InChIKey UOJPTUWXHXNLDB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C05312 SMILE [*]NC(=O)[CH]NC([*])=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 -C05313 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 -C05313 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 -C05313 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 -C05314 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 -C05314 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 -C05314 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05315 SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC C21H22NO4 1 Marvin 26.1 7 2026-09-18 -C05315 InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 C21H22NO4 1 Marvin 26.1 7 2026-09-18 -C05315 InChIKey QUCQEUCGKKTEBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05316 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12 C22H19NO6 0 Marvin 26.1 7 2026-09-18 -C05316 InChI InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3 C22H19NO6 0 Marvin 26.1 7 2026-09-18 -C05316 InChIKey RTVFIUBAXAZKSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05317 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C05317 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C05317 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05318 SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-18 -C05318 InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-18 -C05318 InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-18 -C05319 SMILE C[S+](C)CC[C@H](NC([*])=O)C(=O)N[*] C7H13N2O2S 1 Marvin 26.1 7 2026-09-18 -C05320 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 -C05321 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 -C05322 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 -C05322 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 -C05322 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 -C05324 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -C05324 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -C05324 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -C05325 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2cncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -C05325 InChI InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p-2/t6-,7-,8-,10-/m1/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -C05325 InChIKey MCWDCZIDTUQRHK-FDDDBJFASA-L Marvin 26.1 7 2026-09-18 -C05326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1)N1C=CC(=O)NC1=O C19H20N4O11P -1 Marvin 26.1 7 2026-09-18 -C05328 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/p-2/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45?,46-,50+/m0/s1 C50H79N4O15P -2 Marvin 26.1 7 2026-09-18 -C05370 InChIKey FKAWLXNLHHIHLA-LAKOURGTSA-L Marvin 26.1 7 2026-09-18 -C05371 SMILE CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](C)[C@@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](C)N=C(O)C(=C)N(C)C(=O)CC[C@@H](N=C([O-])[C@H]1C)C([O-])=O)C([O-])=O C49H68N10O12 -6 Marvin 26.1 7 2026-09-18 -C05371 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 -C05454 InChI InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 -C05454 InChIKey RIVQQZVHIVNQFH-XJZYBRFWSA-N Marvin 26.1 7 2026-09-18 -C05455 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -C05455 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -C05455 InChIKey IOIZWEJGGCZDOL-RQDYSCIWSA-N Marvin 26.1 7 2026-09-18 -C05458 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -C05458 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -C05458 InChIKey HHVQPBXBALLUDF-FJRVRIDVSA-N Marvin 26.1 7 2026-09-18 -C05460 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C05460 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C05460 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 -C05463 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -C05463 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19?,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -C05463 InChIKey AWDRATDZQPNJFN-JCAYPLLTSA-L Marvin 26.1 7 2026-09-18 -C05464 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -C05464 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -C05464 InChIKey WVULKSPCQVQLCU-BUXLTGKBSA-L Marvin 26.1 7 2026-09-18 -C05465 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -C05465 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S 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InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 -C05467 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-18 -C05468 SMILE CC(CCCC(CO)COS([O-])(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C C27H47O8S -1 Marvin 26.1 7 2026-09-18 -C05468 InChI InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/p-1/t16?,17?,18?,19-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 C27H47O8S -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9) C4H5N3O2 0 Marvin 26.1 7 2026-09-18 -C05516 InChIKey PWCLNQLPYQVWAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05519 SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -C05519 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -C05519 InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 -C05520 SMILE [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O C6H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05520 InChI InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C6H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05520 InChIKey HXWZRYKURKEOSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05526 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 -C05526 InChI InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 -C05526 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 -C05527 SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-18 -C05527 InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-18 -C05527 InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05528 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-18 -C05528 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-18 -C05528 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05529 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-18 -C05529 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-18 -C05529 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05533 SMILE [O-]C(=O)CCC(C([O-])=O)C(=O)C([O-])=O C7H5O7 -3 Marvin 26.1 7 2026-09-18 -C05533 InChI InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3 C7H5O7 -3 Marvin 26.1 7 2026-09-18 -C05533 InChIKey PYOHERBGXSPHQI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C05535 SMILE [NH3+][C@@H](CCCC(=O)S[*])C([O-])=O C6H10NO3S 0 Marvin 26.1 7 2026-09-18 -C05537 SMILE [O-]C(=O)CCC([O-])=NC(CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -C05537 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -C05537 InChIKey SDVXSCSNVVZWDD-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C05539 SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -C05539 InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -C05539 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -C05544 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 -C05545 SMILE C[NH+](C)CCCC[C@H](NC([*])=O)C(=O)N[*] C9H18N3O2 1 Marvin 26.1 7 2026-09-18 -C05546 SMILE C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*] C10H20N3O2 1 Marvin 26.1 7 2026-09-18 -C05548 SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C05548 InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C05548 InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05551 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O4S -2 Marvin 26.1 7 2026-09-18 -C05551 InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O4S -2 Marvin 26.1 7 2026-09-18 -C05551 InChIKey JGSARLDLIJGVTE-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -C05552 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SCC2[NH+]=C([O-])NC12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 -C05552 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12-,14?/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 -C05552 InChIKey BAQMYDQNMFBZNA-ATWGWHJKSA-N Marvin 26.1 7 2026-09-18 -C05554 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -C05554 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -C05554 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 -C05556 SMILE CC(C)[C@@H](N=C([O-])C(CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -C05556 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9?,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -C05556 InChIKey BYEIJZFKOAXBBV-PGIIIRCOSA-K Marvin 26.1 7 2026-09-18 -C05557 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -C05557 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -C05557 InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-18 -C05560 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C16H23N6O10P 0 Marvin 26.1 7 2026-09-18 -C05560 InChI InChI=1S/C16H23N6O10P/c17-7(16(26)27)2-1-3-9(23)32-33(28,29)30-4-8-11(24)12(25)15(31-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,24-25H,1-4,17H2,(H,26,27)(H,28,29)(H2,18,19,20)/t7-,8+,11+,12+,15+/m0/s1 C16H23N6O10P 0 Marvin 26.1 7 2026-09-18 -C05560 InChIKey POJWEBKSMOTPNS-SBZSCLMQSA-N Marvin 26.1 7 2026-09-18 -C05562 SMILE OCc1cnc[nH]1 C4H6N2O 0 Marvin 26.1 7 2026-09-18 -C05562 InChI InChI=1S/C4H6N2O/c7-2-4-1-5-3-6-4/h1,3,7H,2H2,(H,5,6) C4H6N2O 0 Marvin 26.1 7 2026-09-18 -C05562 InChIKey QDYTUZCWBJRHKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 -C05625 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 -C05625 InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-18 -C05627 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C05627 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-18 -C05627 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05629 SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -C05629 InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -C05629 InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05631 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -C05631 InChI InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -C05631 InChIKey SBHXYTNGIZCORC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C05634 SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -C05634 InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -C05634 InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05635 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -C05635 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -C05635 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05636 SMILE Nc1c(O)cccc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C05636 InChI InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C05636 InChIKey ODOPEICAGBYCFH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05637 SMILE Oc1ccnc2c(O)cccc12 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -C05637 InChI InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -C05637 InChIKey PYELIMVFIITPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05638 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C05638 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C05638 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05639 SMILE Oc1ccc2NC=CC(=O)c2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -C05639 InChI InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -C05639 InChIKey XFALURCRIGINGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05640 SMILE NC1=C(C([O-])=O)C2=Nc3c(OC2=CC1=O)cccc3C([O-])=O C14H6N2O6 -2 Marvin 26.1 7 2026-09-18 -C05640 InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2 C14H6N2O6 -2 Marvin 26.1 7 2026-09-18 -C05640 InChIKey FSBKJYLVDRVPTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05641 SMILE Oc1cc(nc(O)c1\C=C/C(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-18 -C05641 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1- C10H5NO7 -2 Marvin 26.1 7 2026-09-18 -C05641 InChIKey ATWKTZAAIUROID-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -C05642 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C05642 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C05642 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05643 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C05643 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C05643 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05644 SMILE CC(C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -C05644 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -C05644 InChIKey VSANSNPZLCXLRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05645 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05645 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05645 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05646 SMILE Oc1ccc2[nH]cc(CC(=O)C([O-])=O)c2c1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05646 InChI InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05646 InChIKey HKNXPMPZYQXTDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05647 SMILE [NH3+]CCC(=O)c1cc(O)ccc1[NH+]=C[O-] C10H13N2O3 1 Marvin 26.1 7 2026-09-18 -C05647 InChI InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1 C10H13N2O3 1 Marvin 26.1 7 2026-09-18 -C05647 InChIKey CKAXPTWYSHDIBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05648 SMILE [NH3+][C@@H](CC(=O)c1cc(O)ccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-18 -C05648 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-18 -C05648 InChIKey LSTOUSIIVKMJBU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C05649 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-18 -C05649 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 -C05649 InChIKey KVDQMARGGBLIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05650 SMILE C1CN=C2NC=NC=C2N1 C6H8N4 0 Marvin 26.1 7 2026-09-18 -C05650 InChI InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10) C6H8N4 0 Marvin 26.1 7 2026-09-18 -C05650 InChIKey IDAICLIJTRXNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05651 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C05651 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -C05651 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C05652 SMILE Nc1ccc(O)cc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05652 InChI InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05652 InChIKey MISPYSDHCLFNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05653 SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -C05653 InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -C05653 InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05654 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05654 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05654 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05655 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-18 -C05655 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-18 -C05655 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05656 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-18 -C05656 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-18 -C05656 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05657 SMILE OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-18 -C05657 InChI InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-18 -C05657 InChIKey QVXYTCLWWRPFPW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05658 SMILE Oc1c[nH]c2ccccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 -C05658 InChI InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 -C05658 InChIKey PCKPVGOLPKLUHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05659 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 -C05659 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 -C05659 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05660 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -C05660 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -C05660 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05662 SMILE O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C05662 InChI InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -C05662 InChIKey OEJZZCGRGVFWHK-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 -C05663 SMILE Oc1ccc2NC(=CC(=O)c2c1)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -C05663 InChI InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -C05663 InChIKey CQUUHDQRJWXDPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05665 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 -C05665 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -C05665 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05668 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C05668 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -C05669 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -C05669 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -C05669 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05670 SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-18 -C05670 InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-18 -C05670 InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05672 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -C05672 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -C05672 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05673 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 -C05673 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 -C05673 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 -C05674 SMILE C[N+](C)(C)CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-18 -C05674 InChI InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-18 -C05674 InChIKey RNUGPSIGKYHQNQ-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 -C05675 SMILE [NH3+]CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO7P 0 Marvin 26.1 7 2026-09-18 -C05676 SMILE C[N+](C)(C)CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C10H18NO7P 0 Marvin 26.1 7 2026-09-18 -C05678 SMILE [NH3+]CC(O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-18 -C05678 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7) C2H8NO4P 0 Marvin 26.1 7 2026-09-18 -C05678 InChIKey RTTXIBKRJFIBBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05679 SMILE C[NH2+]CCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-18 -C05679 InChI InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-18 -C05679 InChIKey KMMKKNKMHUQJAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05680 SMILE C[NH+](C)CCP(O)([O-])=O C4H12NO3P 0 Marvin 26.1 7 2026-09-18 -C05680 InChI InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) C4H12NO3P 0 Marvin 26.1 7 2026-09-18 -C05680 InChIKey QVUUJUCAEDDQDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05681 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)CC[NH3+])NC([*])=O C21H42N2O5P 0 Marvin 26.1 7 2026-09-18 -C05682 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 -C05682 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 -C05682 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05683 SMILE C[C@H](CCC([O-])=NCCP(O)([O-])=O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H44NO7P -2 Marvin 26.1 7 2026-09-18 -C05683 InChI InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21?,22+,24+,25+,26-/m1/s1 C26H44NO7P -2 Marvin 26.1 7 2026-09-18 -C05683 InChIKey BGUPNWPPECTFDP-RUUYYOGZSA-L Marvin 26.1 7 2026-09-18 -C05684 SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-18 -C05684 InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-18 -C05684 InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05686 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 -C05686 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 -C05686 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -C05688 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -C05688 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -C05688 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -C05689 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -C05689 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -C05689 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C05690 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 -C05690 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 -C05690 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C05691 SMILE C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 -C05691 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-18 -C05691 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-18 -C05692 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[Se]CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5Se 1 Marvin 26.1 7 2026-09-18 -C05692 InChI InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5Se 1 Marvin 26.1 7 2026-09-18 -C05692 InChIKey UVSMMLABJBJNGH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 -C05695 SMILE C[Se]CC(N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 -C05695 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6?/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 -C05695 InChIKey IEFQLTYCECVOLL-ZBHICJROSA-L Marvin 26.1 7 2026-09-18 -C05696 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-18 -C05696 InChI InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-18 -C05696 InChIKey AZRLZPIFEZUZLW-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C05697 SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-18 -C05697 InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-18 -C05697 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05698 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -C05698 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -C05698 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C05699 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 -C05699 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 -C05699 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -C05702 SMILE [NH3+]C(CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -C05702 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -C05702 InChIKey FXDNYOANAXWZHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05703 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-18 -C05703 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-18 -C05703 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05704 SMILE [NH3+][C@@H](C[Se][Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 -C05704 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 -C05704 InChIKey JULROCUWKLNBSN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -C05705 SMILE [NH3+][C@@H](C[Se]([O-])=O)C([O-])=O C3H6NO4Se -1 Marvin 26.1 7 2026-09-18 -C05705 InChI InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4Se -1 Marvin 26.1 7 2026-09-18 -C05705 InChIKey CNQFMZMZJWKKEH-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C05706 SMILE C\C=C\[Se](=O)C[C@H]([NH3+])C([O-])=O C6H11NO3Se 0 Marvin 26.1 7 2026-09-18 -C05706 InChI InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3Se 0 Marvin 26.1 7 2026-09-18 -C05706 InChIKey QIFLCDIYNONQHT-FTJYXMLISA-N Marvin 26.1 7 2026-09-18 -C05707 SMILE [NH3+][C@@H](CC[Se][Se]CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-18 -C05707 InChI InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-18 -C05707 InChIKey NBQXBIDZPLKFHR-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -C05708 SMILE C[Se](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3Se 0 Marvin 26.1 7 2026-09-18 -C05708 InChI InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3Se 0 Marvin 26.1 7 2026-09-18 -C05708 InChIKey KGXZPWNBFWCDRF-YGVKFDHGSA-N Marvin 26.1 7 2026-09-18 -C05710 SMILE O[NH2+][C@@H]([*])C([O-])=O C2H4NO3 0 Marvin 26.1 7 2026-09-18 -C05711 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#N)C([O-])=O)C([O-])=O C9H11N3O5 -2 Marvin 26.1 7 2026-09-18 -C05711 InChI InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t5-,6-/m0/s1 C9H11N3O5 -2 Marvin 26.1 7 2026-09-18 -C05711 InChIKey QUAADUAOVLZBJM-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 -C05712 SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 -C05713 SMILE OC[C@H]1O[C@@H](OC([*])([*])C#N)[C@H](O)[C@@H](O)[C@@H]1O C8H11NO6 0 Marvin 26.1 7 2026-09-18 -C05714 SMILE CC(N)C#N C3H6N2 0 Marvin 26.1 7 2026-09-18 -C05714 InChI InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3 C3H6N2 0 Marvin 26.1 7 2026-09-18 -C05714 InChIKey UAMZETBJZRERCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05715 SMILE NC(CCC([O-])=O)C#N C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05715 InChI InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05715 InChIKey DXWQLTOXWVWMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05717 SMILE [NH3+]C(CCC#N)C([O-])=O C5H8N2O2 0 Marvin 26.1 7 2026-09-18 -C05717 InChI InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) C5H8N2O2 0 Marvin 26.1 7 2026-09-18 -C05717 InChIKey VZSTVUJXUYNIOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05718 SMILE O\N=C(/[*])C([O-])=O C2HNO3 -1 Marvin 26.1 7 2026-09-18 -C05720 SMILE Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1 C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C05720 InChI InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C05720 InChIKey IFTGQCOAUCEONK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05721 SMILE CN(C)c1ccc2Nc3ccc(cc3Sc2c1)N(C)C C16H19N3S 0 Marvin 26.1 7 2026-09-18 -C05721 InChI InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3 C16H19N3S 0 Marvin 26.1 7 2026-09-18 -C05721 InChIKey QTWZICCBKBYHDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05726 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -C05727 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 -C05729 SMILE [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 -C05730 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 -C05730 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-18 -C05730 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -C05731 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -C05731 InChI InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -C05731 InChIKey CUKZGOBWGGOLIQ-QRDRGOPVSA-N Marvin 26.1 7 2026-09-18 -C05744 SMILE CC(=O)CC(=O)S[*] C4H5O2S 0 Marvin 26.1 7 2026-09-18 -C05745 SMILE CCCC(=O)S[*] C4H7OS 0 Marvin 26.1 7 2026-09-18 -C05746 SMILE CCCC(=O)CC(=O)S[*] C6H9O2S 0 Marvin 26.1 7 2026-09-18 -C05747 SMILE CCC[C@@H](O)CC(=O)S[*] C6H11O2S 0 Marvin 26.1 7 2026-09-18 -C05748 SMILE CCC\C=C\C(=O)S[*] C6H9OS 0 Marvin 26.1 7 2026-09-18 -C05749 SMILE CCCCCC(=O)S[*] C6H11OS 0 Marvin 26.1 7 2026-09-18 -C05750 SMILE CCCCCC(=O)CC(=O)S[*] C8H13O2S 0 Marvin 26.1 7 2026-09-18 -C05751 SMILE CCCCC\C=C\C(=O)S[*] C8H13OS 0 Marvin 26.1 7 2026-09-18 -C05752 SMILE CCCCCCCC(=O)S[*] C8H15OS 0 Marvin 26.1 7 2026-09-18 -C05753 SMILE CCCCCCCC(=O)CC(=O)S[*] C10H17O2S 0 Marvin 26.1 7 2026-09-18 -C05754 SMILE CCCCCCC\C=C\C(=O)S[*] C10H17OS 0 Marvin 26.1 7 2026-09-18 -C05755 SMILE CCCCCCCCCC(=O)S[*] C10H19OS 0 Marvin 26.1 7 2026-09-18 -C05756 SMILE CCCCCCCCCC(=O)CC(=O)S[*] C12H21O2S 0 Marvin 26.1 7 2026-09-18 -C05757 SMILE CCCCCCCCC[C@@H](O)CC(=O)S[*] C12H23O2S 0 Marvin 26.1 7 2026-09-18 -C05758 SMILE CCCCCCCCC\C=C\C(=O)S[*] C12H21OS 0 Marvin 26.1 7 2026-09-18 -C05759 SMILE CCCCCCCCCCCC(=O)CC(=O)S[*] C14H25O2S 0 Marvin 26.1 7 2026-09-18 -C05760 SMILE CCCCCCCCCCC\C=C\C(=O)S[*] C14H25OS 0 Marvin 26.1 7 2026-09-18 -C05761 SMILE CCCCCCCCCCCCCC(=O)S[*] C14H27OS 0 Marvin 26.1 7 2026-09-18 -C05762 SMILE CCCCCCCCCCCCCC(=O)CC(=O)S[*] C16H29O2S 0 Marvin 26.1 7 2026-09-18 -C05763 SMILE CCCCCCCCCCCCC\C=C\C(=O)S[*] C16H29OS 0 Marvin 26.1 7 2026-09-18 -C05764 SMILE CCCCCCCCCCCCCCCC(=O)S[*] C16H31OS 0 Marvin 26.1 7 2026-09-18 -C05765 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -C05765 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-18 -C05765 InChIKey YHMNHCAJNORJNE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -C05766 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -C05766 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -C05766 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C05767 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -C05767 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -C05767 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 -C05768 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -C05768 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -C05768 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C05769 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -C05769 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -C05769 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 -C05770 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -C05770 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -C05770 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 -C05771 SMILE CC(O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 -C05771 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -C05771 InChIKey HXKKHQJGJAFBHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05772 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -C05772 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -C05772 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 -C05773 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 -C05773 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 -C05773 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-18 -C05774 SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 -C05774 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 -C05774 InChIKey BKQPJHODCLLECL-FGSUPGCXSA-K Marvin 26.1 7 2026-09-18 -C05775 SMILE Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C C14H18N2O4 0 Marvin 26.1 7 2026-09-18 -C05775 InChI InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C14H18N2O4 0 Marvin 26.1 7 2026-09-18 -C05775 InChIKey HLRUKOJSWOKCPP-SYQHCUMBSA-N Marvin 26.1 7 2026-09-18 -C05776 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+][*])\C1=C(C)/C1=[NH+]/C(=C\C3=[NH+]/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H90CoN13O14P 2 Marvin 26.1 7 2026-09-18 -C05777 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C35)=N4 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-18 -C05777 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-5/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-18 -C05777 InChIKey CHVWTBUDWUYSFF-SXMZNAGASA-I Marvin 26.1 7 2026-09-18 -C05778 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -C05778 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -C05778 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 -C05786 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -C05786 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -C05786 InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 -C05787 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -C05787 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -C05787 InChIKey SCJLWMXOOYZBTH-BTVQFETGSA-J Marvin 26.1 7 2026-09-18 -C05789 SMILE CCC1C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H45N4O6 -3 Marvin 26.1 7 2026-09-18 -C05789 InChI InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H45N4O6 -3 Marvin 26.1 7 2026-09-18 -C05789 InChIKey VKGRRZVYCXLHII-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C05790 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H41N4O6 -3 Marvin 26.1 7 2026-09-18 -C05790 InChI InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H41N4O6 -3 Marvin 26.1 7 2026-09-18 -C05790 InChIKey OBHRVMZSZIDDEK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C05791 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -C05791 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -C05791 InChIKey KSQFFJKKJAEKTB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C05793 SMILE CCC1C(Cc2[nH]c(\C=C3\N=C(CC4N=C([O-])C(CC)C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C([O-])C1C C33H42N4O6 -4 Marvin 26.1 7 2026-09-18 -C05793 InChI InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b28-15+ C33H42N4O6 -4 Marvin 26.1 7 2026-09-18 -C05793 InChIKey DEEUSUJLZQQESV-RWPZCVJISA-J Marvin 26.1 7 2026-09-18 -C05794 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -C05794 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -C05794 InChIKey KDCCOOGTVSRCHX-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 -C05795 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 -C05795 InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 -C05795 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 -C05797 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-18 -C05797 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-18 -C05797 InChIKey CQIKWXUXPNUNDV-RCBXBCQGSA-N Marvin 26.1 7 2026-09-18 -C05798 SMILE CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OCC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O C56H78N4O6 0 Marvin 26.1 7 2026-09-18 -C05798 InChI InChI=1S/C56H78N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,52,58,60H,13-23,25-27H2,1-12H3/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+,52-/m1/s1 C56H78N4O6 0 Marvin 26.1 7 2026-09-18 -C05798 InChIKey PLKAGOSWVNLWHI-QZLYJVGTSA-N Marvin 26.1 7 2026-09-18 -C05800 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C36H54O 0 Marvin 26.1 7 2026-09-18 -C05800 InChI InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C36H54O 0 Marvin 26.1 7 2026-09-18 -C05800 InChIKey SWYAYSXDWCPYPJ-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 -C05801 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C36H54O2 0 Marvin 26.1 7 2026-09-18 -C05801 InChI InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ C36H54O2 0 Marvin 26.1 7 2026-09-18 -C05801 InChIKey LXZAKEGPNJYZBT-LSRIWWPWSA-N Marvin 26.1 7 2026-09-18 -C05802 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-18 -C05802 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-18 -C05802 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 -C05803 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-18 -C05803 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-18 -C05803 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-18 -C05804 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-18 -C05804 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-18 -C05804 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 -C05805 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 -C05805 InChI InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/p-1/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 -C05805 InChIKey YPBJTTYNKXYYKL-HGJBZHBGSA-M Marvin 26.1 7 2026-09-18 -C05809 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-18 -C05809 InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-18 -C05809 InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-18 -C05810 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-18 -C05810 InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-18 -C05810 InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 -C05811 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-18 -C05811 InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-18 -C05811 InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-18 -C05812 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-18 -C05812 InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-18 -C05812 InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 -C05813 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-18 -C05813 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-18 -C05813 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 -C05814 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-18 -C05814 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-18 -C05814 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 -C05815 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 -C05815 InChI InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 -C05815 InChIKey JCTZZCUQMAEFJG-WDXILIIOSA-M Marvin 26.1 7 2026-09-18 -C05817 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 -C05817 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -C05817 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 -C05820 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -C05820 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -C05820 InChIKey UVSYURUCZPPUQD-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 -C05821 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 -C05821 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 -C05821 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 -C05822 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -C05822 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -C05822 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -C05823 SMILE O[C@@H](CS)C([O-])=O C3H5O3S -1 Marvin 26.1 7 2026-09-18 -C05823 InChI InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1 C3H5O3S -1 Marvin 26.1 7 2026-09-18 -C05823 InChIKey OLQOVQTWRIJPRE-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C05824 SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 -C05824 InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-18 -C05824 InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C05825 SMILE CC(=O)CCC([NH3+])C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -C05825 InChI InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 -C05825 InChIKey KSIJECNNZVKMJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05827 SMILE Cn1c[nH+]c(CC=O)c1 C6H9N2O 1 Marvin 26.1 7 2026-09-18 -C05827 InChI InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3/p+1 C6H9N2O 1 Marvin 26.1 7 2026-09-18 -C05827 InChIKey GCQHUBANENYTLB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05828 SMILE Cn1c[nH+]c(CC([O-])=O)c1 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -C05828 InChI InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -C05828 InChIKey ZHCKPJGJQOPTLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05829 SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 -C05829 InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 -C05829 InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -C05830 SMILE COc1cccc2c(O)cc(nc12)C([O-])=O C11H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05830 InChI InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05830 InChIKey BXZSKDOPGDPDEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05831 SMILE COc1cccc(C([O-])=O)c1N C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -C05831 InChI InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -C05831 InChIKey SXOPCLUOUFQBJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05832 SMILE Oc1ccc2[nH]cc(CC([O-])=NCC([O-])=O)c2c1 C12H10N2O4 -2 Marvin 26.1 7 2026-09-18 -C05832 InChI InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/p-2 C12H10N2O4 -2 Marvin 26.1 7 2026-09-18 -C05832 InChIKey LFUCRBSGQMAKCO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C05834 SMILE CC1(O)C([O-])=[NH+]c2ccccc12 C9H9NO2 0 Marvin 26.1 7 2026-09-18 -C05834 InChI InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-18 -C05834 InChIKey XCHBYBKNFIOSBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05835 SMILE [O-]C=[NH+]c1ccccc1C(=O)CC([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05835 InChI InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C05835 InChIKey ZGQVEYFFYPOUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05837 SMILE OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-18 -C05837 InChI InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1 C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-18 -C05837 InChIKey DNDNWOWHUWNBCK-JZYAIQKZSA-M Marvin 26.1 7 2026-09-18 -C05838 SMILE Oc1ccccc1\C=C/C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 -C05838 InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- C9H7O3 -1 Marvin 26.1 7 2026-09-18 -C05838 InChIKey PMOWTIHVNWZYFI-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 -C05839 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-18 -C05839 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-18 -C05839 InChIKey GVRIYIMNJGULCZ-QLFWQTQQSA-M Marvin 26.1 7 2026-09-18 -C05840 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -C05840 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -C05840 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05841 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-18 -C05841 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-18 -C05841 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 -C05842 SMILE CN1C=C(C=CC1=O)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05842 InChI InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05842 InChIKey JLQSXXWTCJPCBC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05843 SMILE CN1C=CC(=O)C(=C1)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05843 InChI InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C05843 InChIKey KTLRWTOPTKGYQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05844 SMILE [NH3+][C@@H](CCC([O-])=NCCS([O-])(=O)=O)C([O-])=O C7H12N2O6S -2 Marvin 26.1 7 2026-09-18 -C05844 InChI InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/p-2/t5-/m0/s1 C7H12N2O6S -2 Marvin 26.1 7 2026-09-18 -C05844 InChIKey WGXUDTHMEITUBO-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -C05845 SMILE CC(C)=CCC\C(C)=C\C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C54H84NO12P2 -3 Marvin 26.1 7 2026-09-18 -C05845 InChI InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/p-3/b39-17+,40-19-,41-21-,42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-/t50-,51-,52+,53-,54-/m1/s1 C54H84NO12P2 -3 Marvin 26.1 7 2026-09-18 -C05845 InChIKey ZKFSHNSNRONOEA-IBNKLXSASA-K Marvin 26.1 7 2026-09-18 -C05849 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-18 -C05849 InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O3 0 Marvin 26.1 7 2026-09-18 -C05849 InChIKey KUTXFBIHPWIDJQ-LKUDQCMESA-N Marvin 26.1 7 2026-09-18 -C05850 SMILE Cc1c(O)c2ccccc2c(O)c1[*] C11H9O2 0 Marvin 26.1 7 2026-09-18 -C05851 SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 -C05851 InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 -C05851 InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05852 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -C05852 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -C05852 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05853 SMILE OCCc1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C05853 InChI InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 C8H10O 0 Marvin 26.1 7 2026-09-18 -C05853 InChIKey WRMNZCZEMHIOCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05855 SMILE OC\C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C15H20O7 0 Marvin 26.1 7 2026-09-18 -C05855 InChI InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-18 -C05855 InChIKey CRVXJSNSTGEXDX-HHMSBIESSA-N Marvin 26.1 7 2026-09-18 -C05856 SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-18 -C05856 InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-18 -C05856 InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C05892 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -C05892 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -C05892 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 -C05893 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -C05893 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -C05893 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-18 -C05894 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -C05894 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -C05894 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 -C05895 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -C05895 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -C05895 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 -C05897 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C05897 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C05897 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 -C05898 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -C05898 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -C05898 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 -C05901 SMILE Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 C14H12O4 0 Marvin 26.1 7 2026-09-18 -C05901 InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ C14H12O4 0 Marvin 26.1 7 2026-09-18 -C05901 InChIKey CDRPUGZCRXZLFL-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -C05902 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -C05902 InChI InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -C05902 InChIKey VJJZJBUCDWKPLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05903 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C05903 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C05903 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05904 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-18 -C05904 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 -C05904 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05905 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C05905 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C05905 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05906 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -C05906 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -C05906 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -C05907 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C05907 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C05907 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 -C05908 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C05908 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -C05908 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05909 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O8 0 Marvin 26.1 7 2026-09-18 -C05909 InChI InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C15H14O8 0 Marvin 26.1 7 2026-09-18 -C05909 InChIKey ZEACOKJOQLAYTD-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -C05911 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -C05911 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -C05911 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C05912 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -C05912 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -C05912 InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-18 -C05913 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -C05913 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -C05913 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 -C05914 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 -C05915 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 -C05916 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 -C05917 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28 0 Marvin 26.1 7 2026-09-18 -C05918 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O C20H26O 0 Marvin 26.1 7 2026-09-18 -C05918 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 -C05918 InChIKey QHNVWXUULMZJKD-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -C05919 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-18 -C05919 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 -C05919 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 -C05920 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=[*] C20H26 0 Marvin 26.1 7 2026-09-18 -C05921 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -C05921 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -C05921 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 -C05922 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -C05922 InChI InChI=1S/C10H17N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H8-,11,12,13,14,15,16,19,20,21,22,23,24,25,26)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -C05922 InChIKey DCDRZWPLOLPDAK-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 -C05923 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -C05923 InChI InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/p-3/t2-,4-,5-,8-/m1/s1 C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -C05923 InChIKey CRXOALRUOMUPMC-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 -C05924 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 -C05924 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-18 -C05924 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-18 -C05925 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C05925 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C05925 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 -C05926 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -C05926 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -C05926 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -C05927 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 -C05927 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 -C05927 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-18 -C05928 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 -C05928 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 -C05928 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-18 -C05931 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -C05931 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -C05931 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -C05932 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -C05932 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -C05932 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -C05933 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -C05933 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -C05933 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -C05936 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C05936 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C05936 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C05938 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -C05938 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 -C05938 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -C05939 SMILE [NH3+][C@@H](CCC([O-])=NN1CCC[C@@H]1C([O-])=O)C([O-])=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 -C05939 InChI InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t6-,7+/m0/s1 C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 -C05939 InChIKey KWWHDNLMGLRNRN-NKWVEPMBSA-L Marvin 26.1 7 2026-09-18 -C05941 SMILE [NH3+]C[C@H](O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -C05941 InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 -C05941 InChIKey ICMJZHFYQVZYQN-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C05942 SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 -C05942 InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 -C05942 InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C05944 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCCO C9H18NO4 -1 Marvin 26.1 7 2026-09-18 -C05944 InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/p-1/t7-/m0/s1 C9H18NO4 -1 Marvin 26.1 7 2026-09-18 -C05944 InChIKey SNPLKNRPJHDVJA-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C05945 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -C05945 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -C05945 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C05946 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 -C05946 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 -C05946 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -C05947 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05947 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -C05947 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -C05949 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05949 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05949 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-18 -C05950 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 -C05950 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 -C05950 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 -C05951 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -C05951 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -C05951 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-18 -C05952 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -C05952 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -C05952 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 -C05953 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05953 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05953 InChIKey MYHXHCUNDDAEOZ-FOSBLDSVSA-M Marvin 26.1 7 2026-09-18 -C05954 SMILE CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC([O-])=O)C(=O)CC1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05954 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05954 InChIKey PRFXRIUZNKLRHM-HKVRTXJWSA-M Marvin 26.1 7 2026-09-18 -C05955 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05955 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05955 InChIKey CMBOTAQMTNMTBD-KLASNZEFSA-M Marvin 26.1 7 2026-09-18 -C05956 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -C05956 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -C05956 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 -C05957 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05957 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05957 InChIKey UQOQENZZLBSFKO-POPPZSFYSA-M Marvin 26.1 7 2026-09-18 -C05958 SMILE CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05958 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C05958 InChIKey TUXFWOHFPFBNEJ-GJGHEGAFSA-M Marvin 26.1 7 2026-09-18 -C05959 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C05959 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C05959 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 -C05960 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C05960 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C05960 InChIKey LOLJEILMPWPILA-AMFHKTBMSA-M Marvin 26.1 7 2026-09-18 -C05961 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -C05961 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 -C05961 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-18 -C05962 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -C05962 InChI 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-1 Marvin 26.1 7 2026-09-18 -C06001 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -C06001 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C06002 SMILE C[C@@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -C06002 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -C06002 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C06006 SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C06006 InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C06006 InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C06007 SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C06007 InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 -C06007 InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 -C06008 SMILE CC[C@@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C06008 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -C06008 InChIKey JVQYSWDUAOAHFM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -C06010 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -C06010 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -C06010 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -C06011 SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06011 InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06011 InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06017 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 -C06017 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10-,11+,12-,15+/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-18 -C06017 InChIKey WNUWWHMCMPDGLG-LHBOOPKSSA-J Marvin 26.1 7 2026-09-18 -C06018 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C06018 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C06018 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 -C06019 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C06019 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -C06019 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-18 -C06020 SMILE C[Co+]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C20H4CoN4 2 Marvin 26.1 7 2026-09-18 -C06021 SMILE [Co]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C19HCoN4 1 Marvin 26.1 7 2026-09-18 -C06022 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -C06022 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -C06022 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 -C06024 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -C06024 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -C06024 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 -C06025 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -C06025 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -C06025 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 -C06026 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -C06026 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -C06026 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 -C06027 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06027 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06027 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-18 -C06028 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C06028 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C06028 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 -C06029 SMILE C[C@@H]([C@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06029 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06029 InChIKey NPYQJIHHTGFBLN-HRFVKAFMSA-L Marvin 26.1 7 2026-09-18 -C06030 SMILE C[C@H](C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 -C06030 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2/t2-/m0/s1 C5H4O5 -2 Marvin 26.1 7 2026-09-18 -C06030 InChIKey CXJNNMFPXAHDPF-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C06031 SMILE C[C@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06031 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06031 InChIKey NPYQJIHHTGFBLN-PWNYCUMCSA-L Marvin 26.1 7 2026-09-18 -C06032 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06032 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -C06032 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-18 -C06033 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 -C06033 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 -C06033 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06034 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -C06034 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6-/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -C06034 InChIKey ONTAOGAXMOTXQW-DZSWIPIPSA-M Marvin 26.1 7 2026-09-18 -C06035 SMILE [O-]C(=O)C(=C)CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C06035 InChI InChI=1S/C6H6O5/c1-3(5(8)9)2-4(7)6(10)11/h1-2H2,(H,8,9)(H,10,11)/p-2 C6H4O5 -2 Marvin 26.1 7 2026-09-18 -C06035 InChIKey OARCEFMISOKEKI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06036 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C23H36O20 0 Marvin 26.1 7 2026-09-18 -C06037 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -C06038 SMILE O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C12H15O11 0 Marvin 26.1 7 2026-09-18 -C06040 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -C06041 SMILE OC[C@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCC(COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H32O20P -1 Marvin 26.1 7 2026-09-18 -C06042 SMILE 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Marvin 26.1 7 2026-09-18 -C06332 InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -C06332 InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06333 SMILE Nc1ccccc1S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06333 InChI InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06333 InChIKey ZMCHBSMFKQYNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06334 SMILE Nc1cccc(c1)S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06334 InChI InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06334 InChIKey ZAJAQTYSTDTMCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06335 SMILE Nc1ccc(cc1)S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06335 InChI InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -C06335 InChIKey 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OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 -C06364 SMILE OC[C@H]1O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 -C06365 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -C06366 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 -C06366 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 -C06366 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C06367 SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 -C06367 InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 -C06367 InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C06368 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InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -C06371 InChIKey AXQLFFDZXPOFPO-FSGZUBPKSA-M Marvin 26.1 7 2026-09-18 -C06372 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C06372 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C06372 InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 -C06373 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06373 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06373 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 -C06374 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3 -1 Marvin 26.1 7 2026-09-18 -C06376 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C06376 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -C06376 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-18 -C06377 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C06377 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C06377 InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -C06378 SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -C06379 SMILE [O-]C(=O)CC[C@@H](NC([*])=O)C([O-])=O C6H6NO5 -2 Marvin 26.1 7 2026-09-18 -C06380 SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 -C06381 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH2+] C3H8N4O2 0 Marvin 26.1 7 2026-09-18 -C06381 InChI InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C3H8N4O2 0 Marvin 26.1 7 2026-09-18 -C06381 InChIKey KQVLODRFGIKJHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06382 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 -C06382 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 -C06382 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06383 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-18 -C06383 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-18 -C06383 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06384 SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-18 -C06384 InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-18 -C06384 InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06385 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C5H12N6O3 0 Marvin 26.1 7 2026-09-18 -C06385 InChI InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14) C5H12N6O3 0 Marvin 26.1 7 2026-09-18 -C06385 InChIKey OKNSZPQWMKXIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06386 SMILE [O-]C(=[NH2+])NC[NH+]=C([O-])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C7H16N8O4 0 Marvin 26.1 7 2026-09-18 -C06386 InChI InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19) C7H16N8O4 0 Marvin 26.1 7 2026-09-18 -C06386 InChIKey NORSOBXRJTUXCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17?,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C06390 InChIKey ZAKJZPQDUPCXSD-WQQCJBPISA-N Marvin 26.1 7 2026-09-18 -C06391 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O4 0 Marvin 26.1 7 2026-09-18 -C06391 InChI InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 -C06391 InChIKey CXDWHYOBSJTRJU-SRWWVFQWSA-N Marvin 26.1 7 2026-09-18 -C06392 SMILE CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 -C06392 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18?,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C06392 InChIKey YLFRRPUBVUAHSR-LXQXBXIXSA-N Marvin 26.1 7 2026-09-18 -C06393 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -C06393 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -C06393 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06394 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C06394 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C06394 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-18 -C06395 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C06396 SMILE OC[C@@H](NC([*])=O)C(=O)N[*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C06397 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -C06397 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -C06397 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 -C06398 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -C06398 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -C06398 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 -C06399 SMILE C\C1=C2\NC([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 -C06399 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-18 -C06399 InChIKey ALLJLLMNGBKZLT-XTOXSSBSSA-I Marvin 26.1 7 2026-09-18 -C06403 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C06404 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2 1 Marvin 26.1 7 2026-09-18 -C06406 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -C06406 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -C06406 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 -C06407 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -C06407 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -C06407 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-18 -C06408 SMILE C[C@H]1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)(C5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 -C06408 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21-,25+,26+,27-,40?,41+,42-,43-,44-,45-/m0/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-18 -C06408 InChIKey IGCZFSMEIXUSJY-RATFVIFXSA-G Marvin 26.1 7 2026-09-18 -C06409 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+])\C1=C(C)/C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C69H98CoN17O16P 2 Marvin 26.1 7 2026-09-18 -C06410 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[Co+]N1C2[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3cnc4cc(C)c(C)cc34)\C1=C(C)\C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O C70H101CoN17O16P 2 Marvin 26.1 7 2026-09-18 -C06413 SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 -C06413 InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 -C06413 InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06414 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -C06414 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -C06414 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06415 SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -C06415 InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -C06415 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06416 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 -C06416 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 -C06416 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-18 -C06417 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C06417 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C06417 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -C06418 SMILE CC[C@@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C06418 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C06418 InChIKey AGPKZVBTJJNPAG-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 -C06419 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -C06419 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -C06419 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C06420 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -C06420 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -C06420 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -C06421 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06421 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06421 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-18 -C06422 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06422 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C06422 InChIKey GUBGYTABKSRVRQ-QRZGKKJRSA-N Marvin 26.1 7 2026-09-18 -C06423 SMILE CCCCCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 -C06423 InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 -C06423 InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06424 SMILE CCCCCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-18 -C06424 InChI InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-18 -C06424 InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06425 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 -C06425 InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 -C06425 InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C06426 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C06426 InChIKey VZCCETWTMQHEPK-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -C06427 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C06427 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C06427 InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -C06428 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C06428 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C06428 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -C06429 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 -C06429 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 -C06429 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 -C06430 SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-18 -C06430 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 -C06430 InChIKey UYUXSRADSPPKRZ-NEEWWZBLSA-N Marvin 26.1 7 2026-09-18 -C06432 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 -C06432 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 -C06432 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-18 -C06433 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 -C06433 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-18 -C06433 InChIKey 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InChI=1S/C27H29N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,31-36H,1-2,6,13-14H2,(H,28,37)(H,29,38)(H,30,39)/p-2/t15-/m0/s1 C27H27N3O9 -2 Marvin 26.1 7 2026-09-18 -C06450 InChIKey PQFUTLNOFNJSTL-HNNXBMFYSA-L Marvin 26.1 7 2026-09-18 -C06451 SMILE OCCP(O)([O-])=O C2H6O4P -1 Marvin 26.1 7 2026-09-18 -C06451 InChI InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1 C2H6O4P -1 Marvin 26.1 7 2026-09-18 -C06451 InChIKey SEHJHHHUIGULEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06452 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-18 -C06452 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-18 -C06452 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C06453 SMILE 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InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 -C06504 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -C06505 SMILE [Co+].CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -C06505 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -C06505 InChIKey ZDKCFQXNBJZRSN-YYYLUSCNSA-J Marvin 26.1 7 2026-09-18 -C06506 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -C06506 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -C06506 InChIKey HEBYYDUTQOASHP-QOCQOLRHSA-K Marvin 26.1 7 2026-09-18 -C06507 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -C06507 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -C06507 InChIKey KYELSFIQKXKZKU-QOCQOLRHSA-K Marvin 26.1 7 2026-09-18 -C06508 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 -C06508 InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 -C06508 InChIKey KQZHSHCNBBCLJA-OCUXTBADSA-L Marvin 26.1 7 2026-09-18 -C06509 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -C06509 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -C06509 InChIKey BDXYFOAFALQMTP-OCUXTBADSA-K Marvin 26.1 7 2026-09-18 -C06510 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -C06510 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -C06510 InChIKey IQTYKHRKNGVJEO-KTPDRMMFSA-K Marvin 26.1 7 2026-09-18 -C06511 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C06511 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C06511 InChIKey FDABVSXGAMFQQH-LOYHVIPDSA-P Marvin 26.1 7 2026-09-18 -C06512 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C35H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06512 InChI InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/p+2/t28-,29+/m0/s1 C35H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06512 InChIKey MLNXJBWXCQOCIN-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 -C06513 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06513 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06513 InChIKey XGEAUXVPBXUBKN-WUFINQPMSA-P Marvin 26.1 7 2026-09-18 -C06514 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@H]6[NH+](C)CCc7c6cc(Oc1cc23)c(O)c7OC)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06514 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/p+2/t28-,29+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C06514 InChIKey ZVVVPJJQRQNTAT-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 -C06515 SMILE COc1cc2CC[NH+](C)C(Cc3ccc(Oc4cc(CC5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C06515 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -C06515 InChIKey FDABVSXGAMFQQH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06516 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06516 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06516 InChIKey FVEMXQCEJGGXJB-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -C06517 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C06517 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C06517 InChIKey RHMGJTZOFARRHB-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C06518 SMILE COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06518 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06518 InChIKey WQTCGADWPORGNB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C06520 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06520 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C06520 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C06521 SMILE C[NH+]1CCCC1CC(=O)CC1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-18 -C06521 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2 C13H26N2O 2 Marvin 26.1 7 2026-09-18 -C06521 InChIKey ZEBIACKKLGVLFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06522 SMILE O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 -C06522 InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 -C06522 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-18 -C06523 SMILE CCC[C@H]1CCCC[NH2+]1 C8H18N 1 Marvin 26.1 7 2026-09-18 -C06523 InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1 C8H18N 1 Marvin 26.1 7 2026-09-18 -C06523 InChIKey NDNUANOUGZGEPO-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -C06524 SMILE C1C[NH2+]C(C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-18 -C06524 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1 C9H13N2 1 Marvin 26.1 7 2026-09-18 -C06524 InChIKey MYKUKUCHPMASKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06525 SMILE C=Cc1cncc2C(=O)OCCc12 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -C06525 InChI InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -C06525 InChIKey DFNZYFAJQPLJFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06526 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06526 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06526 InChIKey LOUPRKONTZGTKE-LFDRZELQSA-O Marvin 26.1 7 2026-09-18 -C06527 SMILE COc1ccc2nccc([C@H](O)[C@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06527 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m1/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06527 InChIKey LOUPRKONTZGTKE-ROBKBVBWSA-O Marvin 26.1 7 2026-09-18 -C06528 SMILE O[C@H]([C@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12 C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C06528 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18+,19-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C06528 InChIKey KMPWYEUPVWOPIM-FGVBSWQGSA-O Marvin 26.1 7 2026-09-18 -C06530 SMILE O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccc(O)cc12 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -C06530 InChI InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/p+1/t12?,13?,18-,19+/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -C06530 InChIKey VJFMSYZSFUWQPZ-KBUGRDCFSA-O Marvin 26.1 7 2026-09-18 -C06531 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CC[C@@H]1COC(=O)C=C31 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C06531 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/p+1/t11-,13+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C06531 InChIKey IXPDLJKEPLTCOU-FFSVYQOJSA-O Marvin 26.1 7 2026-09-18 -C06532 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CCC1=C3CC(=O)OC1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C06532 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C06532 InChIKey PXWINCSLFXUWBZ-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 -C06533 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C06533 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C06533 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06534 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-18 -C06534 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 -C06534 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-18 -C06535 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-18 -C06535 InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p-1/t13-,15+/m1/s1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-18 -C06535 InChIKey PIJVFDBKTWXHHD-HIFRSBDPSA-M Marvin 26.1 7 2026-09-18 -C06536 SMILE COc1ccc2c3CC[NH+]=C(C)c3[nH]c2c1 C13H15N2O 1 Marvin 26.1 7 2026-09-18 -C06536 InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1 C13H15N2O 1 Marvin 26.1 7 2026-09-18 -C06536 InChIKey RERZNCLIYCABFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06537 SMILE CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21 C12H13N2O 1 Marvin 26.1 7 2026-09-18 -C06537 InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3/p+1 C12H13N2O 1 Marvin 26.1 7 2026-09-18 -C06537 InChIKey RHVPEFQDYMMNSY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06538 SMILE COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc21 C13H13N2O 1 Marvin 26.1 7 2026-09-18 -C06538 InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/p+1 C13H13N2O 1 Marvin 26.1 7 2026-09-18 -C06538 InChIKey BXNJHAXVSOCGBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06539 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C33H41N2O9 1 Marvin 26.1 7 2026-09-18 -C06539 InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22+,24-,27-,28+,31+/m1/s1 C33H41N2O9 1 Marvin 26.1 7 2026-09-18 -C06539 InChIKey QEVHRUUCFGRFIF-MDEJGZGSSA-O Marvin 26.1 7 2026-09-18 -C06540 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1 C35H43N2O9 1 Marvin 26.1 7 2026-09-18 -C06540 InChI InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 C35H43N2O9 1 Marvin 26.1 7 2026-09-18 -C06540 InChIKey SZLZWPPUNLXJEA-QEGASFHISA-O Marvin 26.1 7 2026-09-18 -C06541 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C32H39N2O8 1 Marvin 26.1 7 2026-09-18 -C06541 InChI InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1 C32H39N2O8 1 Marvin 26.1 7 2026-09-18 -C06541 InChIKey CVBMAZKKCSYWQR-WCGOZPBSSA-O Marvin 26.1 7 2026-09-18 -C06542 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1CC2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -C06542 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14?,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -C06542 InChIKey CJDRUOGAGYHKKD-UORGRDHFSA-O Marvin 26.1 7 2026-09-18 -C06543 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 -C06543 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 -C06543 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 -C06544 SMILE COc1ccc(cc1OC)C(=O)OC1CCC2(C)C3CCC4[C@]5(O)C[C@H](O)[C@@]6(O)C(C[NH+]7CC(C)CCC7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O C36H52NO11 1 Marvin 26.1 7 2026-09-18 -C06544 InChI InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/p+1/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36?/m0/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-18 -C06544 InChIKey FVECELJHCSPHKY-YMGGHJJTSA-O Marvin 26.1 7 2026-09-18 -C06545 SMILE C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C[NH+]1C)[NH+](C)C C24H42N2 2 Marvin 26.1 7 2026-09-18 -C06545 InChI InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 C24H42N2 2 Marvin 26.1 7 2026-09-18 -C06545 InChIKey GPLGAQQQNWMVMM-MYAJQUOBSA-P Marvin 26.1 7 2026-09-18 -C06546 SMILE COc1cc(CC[NH3+])cc(OC)c1OC C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C06546 InChI InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C06546 InChIKey RHCSKNNOAZULRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06547 SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-18 -C06547 InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-18 -C06547 InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06548 SMILE C1CO1 C2H4O 0 Marvin 26.1 7 2026-09-18 -C06548 InChI InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C2H4O 0 Marvin 26.1 7 2026-09-18 -C06548 InChIKey IAYPIBMASNFSPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06550 SMILE O[As]([O-])(=O)CC([O-])=O C2H3AsO5 -2 Marvin 26.1 7 2026-09-18 -C06550 InChI InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-2 C2H3AsO5 -2 Marvin 26.1 7 2026-09-18 -C06550 InChIKey SIYRQHPXBLWQRE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06551 SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-18 -C06551 InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-18 -C06551 InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06552 SMILE CC[NH+]=C1NC([N-]C([O-])=N1)=[NH+]C(C)C C8H15N5O 0 Marvin 26.1 7 2026-09-18 -C06552 InChI InChI=1S/C8H14N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H2-,9,10,11,12,13,14)/q-1/p+1 C8H15N5O 0 Marvin 26.1 7 2026-09-18 -C06552 InChIKey OFVROLSWOFXEEB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06553 SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 -C06553 InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 -C06553 InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06554 SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-18 -C06554 InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-18 -C06554 InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06555 SMILE [O-]C(=[NH2+])NC([O-])=[NH2+] C2H5N3O2 0 Marvin 26.1 7 2026-09-18 -C06555 InChI InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) C2H5N3O2 0 Marvin 26.1 7 2026-09-18 -C06555 InChIKey OHJMTUPIZMNBFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06556 SMILE CC[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C5H8ClN5 0 Marvin 26.1 7 2026-09-18 -C06556 InChI InChI=1S/C5H6ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H-2,7,8,9,10,11)/q-2/p+2 C5H8ClN5 0 Marvin 26.1 7 2026-09-18 -C06556 InChIKey JRWDDHRQVMPFST-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06557 SMILE CC[NH+]=C1NC([O-])=NC(=[NH2+])N1 C5H10N5O 1 Marvin 26.1 7 2026-09-18 -C06557 InChI InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/p+1 C5H10N5O 1 Marvin 26.1 7 2026-09-18 -C06557 InChIKey XRVCXZWINJOORX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06558 SMILE CCN=C1N=C([O-])[N-]C([O-])=[NH+]1 C5H6N4O2 -2 Marvin 26.1 7 2026-09-18 -C06558 InChI InChI=1S/C5H7N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H2-,6,7,8,9,10,11)/q-1/p-1 C5H6N4O2 -2 Marvin 26.1 7 2026-09-18 -C06558 InChIKey ROQZMDOASJFFKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06559 SMILE CC(C)[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C6H10ClN5 0 Marvin 26.1 7 2026-09-18 -C06559 InChI InChI=1S/C6H8ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H-2,8,9,10,11,12)/q-2/p+2 C6H10ClN5 0 Marvin 26.1 7 2026-09-18 -C06559 InChIKey QNWBLYVYTPEAHC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06560 SMILE ClC1=NC(=[NH2+])NC(=[NH2+])[N-]1 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 -C06560 InChI InChI=1S/C3H3ClN5/c4-1-7-2(5)9-3(6)8-1/h(H3-,5,6,7,8,9)/q-1/p+2 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 -C06560 InChIKey XDICSJKJDZWKIB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06561 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C06561 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -C06561 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 -C06562 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C06562 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C06562 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 -C06563 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 -C06563 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -C06563 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06564 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -C06564 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -C06564 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-18 -C06565 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -C06565 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -C06565 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 -C06566 SMILE CO[C@]1(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H19N4O9S -3 Marvin 26.1 7 2026-09-18 -C06566 InChI InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-3/t8-,14-,16+/m1/s1 C16H19N4O9S -3 Marvin 26.1 7 2026-09-18 -C06566 InChIKey LXWBXEWUSAABOA-VXSYNFHWSA-K Marvin 26.1 7 2026-09-18 -C06567 SMILE CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H]([NH2+][*])C([O-])=O C8H12N2O4S -1 Marvin 26.1 7 2026-09-18 -C06568 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O8S -3 Marvin 26.1 7 2026-09-18 -C06568 InChI InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-3/t7-,9-,12-/m1/s1 C15H17N4O8S -3 Marvin 26.1 7 2026-09-18 -C06568 InChIKey LSRDVUINCBDNAZ-JWKOBGCHSA-K Marvin 26.1 7 2026-09-18 -C06569 SMILE [NH3+][C@H](CCCC([O-])=N[C@@]1(O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O9S -3 Marvin 26.1 7 2026-09-18 -C06569 InChI InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-3/t7-,13-,15+/m1/s1 C15H17N4O9S -3 Marvin 26.1 7 2026-09-18 -C06569 InChIKey JMCGENBWRIPSAH-LNSLMCEBSA-K Marvin 26.1 7 2026-09-18 -C06570 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-18 -C06570 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-18 -C06570 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-18 -C06571 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -C06571 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -C06571 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-18 -C06572 SMILE C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CCC=CC=CC=CC=C2)C([O-])=O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-18 -C06572 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-18 -C06572 InChIKey ZDFDJJJGIRGMBE-AFARJNEBSA-N Marvin 26.1 7 2026-09-18 -C06573 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-18 -C06573 InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H73NO17 0 Marvin 26.1 7 2026-09-18 -C06573 InChIKey APKFDSVGJQXUKY-INPOYWNPSA-N Marvin 26.1 7 2026-09-18 -C06574 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -C06574 InChI InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -C06574 InChIKey AVKUERGKIZMTKX-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 -C06575 SMILE CC(C)c1ccc(C)cc1 C10H14 0 Marvin 26.1 7 2026-09-18 -C06575 InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C10H14 0 Marvin 26.1 7 2026-09-18 -C06575 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06576 SMILE CC(C)c1ccc(CO)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C06576 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C06576 InChIKey OIGWAXDAPKFNCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06577 SMILE CC(C)c1ccc(C=O)cc1 C10H12O 0 Marvin 26.1 7 2026-09-18 -C06577 InChI InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H,1-2H3 C10H12O 0 Marvin 26.1 7 2026-09-18 -C06577 InChIKey WTWBUQJHJGUZCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06578 SMILE CC(C)c1ccc(cc1)C([O-])=O C10H11O2 -1 Marvin 26.1 7 2026-09-18 -C06578 InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3-7H,1-2H3,(H,11,12)/p-1 C10H11O2 -1 Marvin 26.1 7 2026-09-18 -C06578 InChIKey CKMXAIVXVKGGFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06579 SMILE CC(C)C1=CC=C([C@@H](O)[C@H]1O)C([O-])=O C10H13O4 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Marvin 26.1 7 2026-09-18 -C06660 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -C06660 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -C06660 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 -C06661 SMILE [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O C8H6NO5 -1 Marvin 26.1 7 2026-09-18 -C06661 InChI InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-18 -C06661 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-18 -C06662 SMILE OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-18 -C06662 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-18 -C06662 InChIKey HZZVJAQRINQKSD-PBFISZAISA-M Marvin 26.1 7 2026-09-18 -C06663 SMILE C[C@H](O)[C@H]1[C@H]2CC(S[*])=C(N2C1=O)C([O-])=O C9H9NO4S -1 Marvin 26.1 7 2026-09-18 -C06664 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O4S 0 Marvin 26.1 7 2026-09-18 -C06664 InChI InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 C11H16N2O4S 0 Marvin 26.1 7 2026-09-18 -C06664 InChIKey WKDDRNSBRWANNC-ATRFCDNQSA-N Marvin 26.1 7 2026-09-18 -C06665 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 -C06665 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 -C06665 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-18 -C06667 SMILE [NH3+]C(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C16H21N4O9 -1 Marvin 26.1 7 2026-09-18 -C06667 InChI InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/p-1/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1 C16H21N4O9 -1 Marvin 26.1 7 2026-09-18 -C06667 InChIKey SAFJOTXIKNUGOJ-LNWOBJSJSA-M Marvin 26.1 7 2026-09-18 -C06668 SMILE CC(C)C([NH3+])C([O-])=NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C14H22N3O6 -1 Marvin 26.1 7 2026-09-18 -C06668 InChI InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/p-1/t7-,8?,10-,11?,12?/m0/s1 C14H22N3O6 -1 Marvin 26.1 7 2026-09-18 -C06668 InChIKey YCGXMNQNHBKSKZ-JVYUANJDSA-M Marvin 26.1 7 2026-09-18 -C06669 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C06669 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C06669 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -C06670 SMILE [O-]C(=O)c1ccc(Cl)cc1Cl C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 -C06670 InChI InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 -C06670 InChIKey ATCRIUVQKHMXSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06671 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C06671 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C06671 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C06672 SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C06672 InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C06672 InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06673 SMILE [O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O C13H8N2O5S -2 Marvin 26.1 7 2026-09-18 -C06673 InChI InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+ C13H8N2O5S -2 Marvin 26.1 7 2026-09-18 -C06673 InChIKey IDPOSZGKQSRDFE-CCEZHUSRSA-L Marvin 26.1 7 2026-09-18 -C06674 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 -C06674 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 -C06674 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06675 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-18 -C06675 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-18 -C06675 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 -C06676 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 -C06676 InChI InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 C6H4O7S -2 Marvin 26.1 7 2026-09-18 -C06676 InChIKey WEEOYKXHMIPYQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06677 SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-18 -C06677 InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-18 -C06677 InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06678 SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-18 -C06678 InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 -C06678 InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06679 SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 -C06679 InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 -C06679 InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06680 SMILE Oc1ccc(C([O-])=O)c(c1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 -C06680 InChI InChI=1S/C8H6O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 -C06680 InChIKey MWRVRCAFWBBXTL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06681 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C(N)=C(C)C1=O C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 -C06681 InChI InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/p-1/t6-,7+,13+,15-/m1/s1 C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 -C06681 InChIKey NWIBSHFKIJFRCO-WUDYKRTCSA-M Marvin 26.1 7 2026-09-18 -C06682 SMILE [NH3+]C1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -C06682 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -C06682 InChIKey DYDCUQKUCUHJBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06683 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC3=NC(=O)C(=O)[N-]N3C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C18H16N8O7S3 -2 Marvin 26.1 7 2026-09-18 -C06683 InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-/m1/s1 C18H16N8O7S3 -2 Marvin 26.1 7 2026-09-18 -C06683 InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-L Marvin 26.1 7 2026-09-18 -C06684 SMILE CC(C)[C@H]1OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)C(N=C1[O-])C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 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InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 C17H17ClO6 0 Marvin 26.1 7 2026-09-18 -C06686 InChIKey DDUHZTYCFQRHIY-RBHXEPJQSA-N Marvin 26.1 7 2026-09-18 -C06687 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 -C06687 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 -C06687 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06688 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-18 -C06688 InChI 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InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 -C06690 InChIKey YKSVGLFNJPQDJE-NINSUVFSSA-N Marvin 26.1 7 2026-09-18 -C06691 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c(cc(O)c1C2=O)-c1cc(O)c2C(=O)C3=C([C@@H](C)O[C@H](CC([O-])=O)C3)C(=O)c2c1O C32H24O14 -2 Marvin 26.1 7 2026-09-18 -C06691 InChI InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/t9-,10-,11+,12+/m1/s1 C32H24O14 -2 Marvin 26.1 7 2026-09-18 -C06691 InChIKey VTIKDEXOEJDMJP-WYUUTHIRSA-L Marvin 26.1 7 2026-09-18 -C06692 SMILE [NH3+]C(C(O)C(O)COC([O-])=N)C([O-])=NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(CO)C([O-])=NC1=O)C([O-])=O C17H22N5O13 -3 Marvin 26.1 7 2026-09-18 -C06692 InChI InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/p-3/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 C17H22N5O13 -3 Marvin 26.1 7 2026-09-18 -C06692 InChIKey YFZNSPMAOIVQRP-KHZLDBTCSA-K Marvin 26.1 7 2026-09-18 -C06693 SMILE CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C C36H61O11 -1 Marvin 26.1 7 2026-09-18 -C06693 InChI InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/p-1/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 C36H61O11 -1 Marvin 26.1 7 2026-09-18 -C06693 InChIKey GAOZTHIDHYLHMS-KEOBGNEYSA-M Marvin 26.1 7 2026-09-18 -C06694 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 -C06694 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 -C06694 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 -C06695 SMILE [O-]C1=NCCO1 C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -C06695 InChI InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)/p-1 C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -C06695 InChIKey IZXIZTKNFFYFOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06696 SMILE [Pb] Pb 0 Marvin 26.1 7 2026-09-18 -C06696 InChI InChI=1S/Pb.2H Pb 0 Marvin 26.1 7 2026-09-18 -C06696 InChIKey FOSOXHMVHOGFCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06697 SMILE O[As](O)[O-] AsH2O3 -1 Marvin 26.1 7 2026-09-18 -C06697 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 AsH2O3 -1 Marvin 26.1 7 2026-09-18 -C06697 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06701 SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-18 -C06701 InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-18 -C06701 InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06710 SMILE [Ag] Ag 0 Marvin 26.1 7 2026-09-18 -C06710 InChI InChI=1S/Ag Ag 0 Marvin 26.1 7 2026-09-18 -C06710 InChIKey BQCADISMDOOEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06711 SMILE OC1c2ccccc2-c2ccccc12 C13H10O 0 Marvin 26.1 7 2026-09-18 -C06711 InChI InChI=1S/C13H10O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H C13H10O 0 Marvin 26.1 7 2026-09-18 -C06711 InChIKey AFMVESZOYKHDBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06712 SMILE O=C1c2ccccc2-c2ccccc12 C13H8O 0 Marvin 26.1 7 2026-09-18 -C06712 InChI InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H C13H8O 0 Marvin 26.1 7 2026-09-18 -C06712 InChIKey YLQWCDOCJODRMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06714 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06714 InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06714 InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 -C06715 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06715 InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C06715 InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -C06717 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -C06717 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -C06717 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 -C06718 SMILE 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InChI=1S/C25H18O11/c1-6-3-8-13(20(30)11(6)25(34)35)14-16(23(33)19(8)29)24(36-2)17-15(22(14)32)18(28)9-4-7(26)5-10(27)12(9)21(17)31/h3-5,19,23,26-27,29-30,32-33H,1-2H3,(H,34,35)/p-1/t19-,23-/m0/s1 C25H17O11 -1 Marvin 26.1 7 2026-09-18 -C06774 InChIKey KHCWAAXIQILFRK-CVDCTZTESA-M Marvin 26.1 7 2026-09-18 -C06775 SMILE Cc1cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c(O)c1C([O-])=O C24H15O10 -1 Marvin 26.1 7 2026-09-18 -C06775 InChI InChI=1S/C24H16O10/c1-6-2-8-15(22(31)13(6)24(33)34)16-10(21(30)20(8)29)5-11-17(23(16)32)19(28)9-3-7(25)4-12(26)14(9)18(11)27/h2-5,20-21,25-26,29-32H,1H3,(H,33,34)/p-1/t20-,21-/m0/s1 C24H15O10 -1 Marvin 26.1 7 2026-09-18 -C06775 InChIKey ROFMCMXCPNFONV-SFTDATJTSA-M Marvin 26.1 7 2026-09-18 -C06776 SMILE CC(N=C([O-])c1c(C)cc2[C@H](O)[C@@H](O)c3cc4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C([O-])=O C27H19NO11 -2 Marvin 26.1 7 2026-09-18 -C06776 InChI InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/p-2/t8?,22-,23-/m0/s1 C27H19NO11 -2 Marvin 26.1 7 2026-09-18 -C06776 InChIKey IJJFUQHXTUKIGS-KADLPKKJSA-L Marvin 26.1 7 2026-09-18 -C06777 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO11 -2 Marvin 26.1 7 2026-09-18 -C06777 InChI InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/p-2/t9?,23-,24-/m0/s1 C28H21NO11 -2 Marvin 26.1 7 2026-09-18 -C06777 InChIKey MXDWXJYFRRURMW-BCGWSGGWSA-L Marvin 26.1 7 2026-09-18 -C06778 SMILE CC(N=C([O-])c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C([O-])=O C27H19NO12 -2 Marvin 26.1 7 2026-09-18 -C06778 InChI InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/p-2/t7?,20-,25-/m0/s1 C27H19NO12 -2 Marvin 26.1 7 2026-09-18 -C06778 InChIKey ZYIREGFVRPWOMN-MAVRXOSISA-L Marvin 26.1 7 2026-09-18 -C06779 SMILE COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 -C06779 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,25-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 -C06779 InChIKey LUUJABHWSNILKN-ZMZKXLKISA-L Marvin 26.1 7 2026-09-18 -C06780 SMILE COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 -C06780 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,26-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-18 -C06780 InChIKey SBIJXMUETDVEQB-CJERNAKNSA-L Marvin 26.1 7 2026-09-18 -C06781 SMILE COc1cc(O)c2C(=O)c3c(OC)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C29H23NO12 -2 Marvin 26.1 7 2026-09-18 -C06781 InChI InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/p-2/t9?,22-,26-/m0/s1 C29H23NO12 -2 Marvin 26.1 7 2026-09-18 -C06781 InChIKey GRWBRZRHHYOYGA-ZCUHFZEISA-L Marvin 26.1 7 2026-09-18 -C06782 SMILE 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InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/p-2/t11?,12-,24+,27+,30+,31-,32+,35+/m1/s1 C35H34N2O14 -2 Marvin 26.1 7 2026-09-18 -C06783 InChIKey DHQWPIXFALDZDJ-DFKBRRSPSA-L Marvin 26.1 7 2026-09-18 -C06784 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c([O-])cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[O-] C40H41N2O18 -3 Marvin 26.1 7 2026-09-18 -C06784 InChI InChI=1S/C40H43N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-50,52H,10H2,1-5H3,(H,42,53)(H,54,55)/q-1/p-2/t12?,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 C40H41N2O18 -3 Marvin 26.1 7 2026-09-18 -C06784 InChIKey LFXPTTIJTHWEBQ-WPOPPVFYSA-L Marvin 26.1 7 2026-09-18 -C06785 SMILE COc1cc([O-])c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]5O)c5cc(C)c(C(O)=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-18 -C06785 InChI InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/p-1/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-18 -C06785 InChIKey RLAZQZRIYCOWMY-OVAHQGMASA-M Marvin 26.1 7 2026-09-18 -C06786 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6[O-])[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-18 -C06786 InChI InChI=1S/C39H41N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-49,51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/q-1/p-1/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-18 -C06786 InChIKey WXWXRBHEYFXGHM-FWFMMWRZSA-M Marvin 26.1 7 2026-09-18 -C06787 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H31NO15 -2 Marvin 26.1 7 2026-09-18 -C06787 InChI InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/p-2/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H31NO15 -2 Marvin 26.1 7 2026-09-18 -C06787 InChIKey PRUXMUKWYBVNMB-OVAHQGMASA-L Marvin 26.1 7 2026-09-18 -C06788 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H39NO19 -2 Marvin 26.1 7 2026-09-18 -C06788 InChI InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/p-2/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H39NO19 -2 Marvin 26.1 7 2026-09-18 -C06788 InChIKey GOYUMGXIFMGKFN-FWFMMWRZSA-L Marvin 26.1 7 2026-09-18 -C06789 SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-18 -C06789 InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-18 -C06789 InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06790 SMILE ClC=C(Cl)Cl C2HCl3 0 Marvin 26.1 7 2026-09-18 -C06790 InChI InChI=1S/C2HCl3/c3-1-2(4)5/h1H C2HCl3 0 Marvin 26.1 7 2026-09-18 -C06790 InChIKey XSTXAVWGXDQKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06791 SMILE Cl\C=C\Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C06791 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C06791 InChIKey KFUSEUYYWQURPO-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -C06792 SMILE Cl\C=C/Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C06792 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C06792 InChIKey KFUSEUYYWQURPO-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 -C06793 SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-18 -C06793 InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-18 -C06793 InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06799 SMILE C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-18 -C06799 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,21+,22+/m0/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 -C06799 InChIKey QBQXQYSJPWXZJL-YLIUKNIWSA-N Marvin 26.1 7 2026-09-18 -C06800 SMILE COc1cc2OC3OC=CC3c2c2OC(=O)C3=C(CCC3=O)c12 C17H12O6 0 Marvin 26.1 7 2026-09-18 -C06800 InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 C17H12O6 0 Marvin 26.1 7 2026-09-18 -C06800 InChIKey OQIQSTLJSLGHID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06801 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-18 -C06801 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-18 -C06801 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-18 -C06802 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-18 -C06802 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 -C06802 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 -C06803 SMILE CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29N2O4 1 Marvin 26.1 7 2026-09-18 -C06803 InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1 C18H29N2O4 1 Marvin 26.1 7 2026-09-18 -C06803 InChIKey GOEMGAFJFRBGGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06804 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C06804 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C06804 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06805 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 -C06805 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 -C06805 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06806 SMILE CC(=O)c1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-18 -C06806 InChI InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/p-1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-18 -C06806 InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06807 SMILE CC(=O)c1ccc2Sc3ccccc3N(CCC[NH+]3CCN(CCO)CC3)c2c1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-18 -C06807 InChI InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-18 -C06807 InChIKey WNTYBHLDCKXEOT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06808 SMILE CC([O-])=NO C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -C06808 InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -C06808 InChIKey RRUDCFGSUDOHDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06809 SMILE CC([O-])=N[C@@H](CS)C([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-18 -C06809 InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t4-/m0/s1 C5H7NO3S -2 Marvin 26.1 7 2026-09-18 -C06809 InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -C06810 SMILE OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C8H11N5O3 0 Marvin 26.1 7 2026-09-18 -C06810 InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) C8H11N5O3 0 Marvin 26.1 7 2026-09-18 -C06810 InChIKey MKUXAQIIEYXACX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06812 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H34N2O6S 0 Marvin 26.1 7 2026-09-18 -C06812 InChI InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 C18H34N2O6S 0 Marvin 26.1 7 2026-09-18 -C06812 InChIKey OJMMVQQUTAEWLP-KIDUDLJLSA-N Marvin 26.1 7 2026-09-18 -C06813 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-18 -C06813 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-18 -C06813 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06814 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C06814 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -C06814 InChIKey PPQRONHOSHZGFQ-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -C06817 SMILE Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12 C17H13ClN4 0 Marvin 26.1 7 2026-09-18 -C06817 InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 C17H13ClN4 0 Marvin 26.1 7 2026-09-18 -C06817 InChIKey VREFGVBLTWBCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06818 SMILE [NH3+]C12CC3CC(CC(C3)C1)C2 C10H18N 1 Marvin 26.1 7 2026-09-18 -C06818 InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1 C10H18N 1 Marvin 26.1 7 2026-09-18 -C06818 InChIKey DKNWSYNQZKUICI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06819 SMILE [NH3+]CCC[NH2+]CCSP([O-])([O-])=O C5H15N2O3PS 0 Marvin 26.1 7 2026-09-18 -C06819 InChI InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) C5H15N2O3PS 0 Marvin 26.1 7 2026-09-18 -C06819 InChIKey JKOQGQFVAUAYPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06820 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-18 -C06820 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-18 -C06820 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-18 -C06821 SMILE NC(=[NH2+])N=C(O)c1nc(Cl)c(N)nc1N C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 -C06821 InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1 C6H9ClN7O 1 Marvin 26.1 7 2026-09-18 -C06821 InChIKey XSDQTOBWRPYKKA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06823 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 -C06823 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 -C06823 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06824 SMILE C[NH+](C)CCC=C1c2ccccc2CCc2ccccc12 C20H24N 1 Marvin 26.1 7 2026-09-18 -C06824 InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-18 -C06824 InChIKey KRMDCWKBEZIMAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06825 SMILE CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C1c1ccccc1Cl)C(=O)OC C20H26ClN2O5 1 Marvin 26.1 7 2026-09-18 -C06825 InChI InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1 C20H26ClN2O5 1 Marvin 26.1 7 2026-09-18 -C06825 InChIKey HTIQEAQVCYTUBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06827 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C06827 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C06827 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 -C06830 SMILE [Br-].CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C C17H32BrNO2 0 Marvin 26.1 7 2026-09-18 -C06830 InChI InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+; C17H32BrNO2 0 Marvin 26.1 7 2026-09-18 -C06830 InChIKey QSFKGMJOKUZAJM-CNKDKAJDSA-M Marvin 26.1 7 2026-09-18 -C06831 SMILE Oc1cccc2Cc3cccc(O)c3C(=O)c12 C14H10O3 0 Marvin 26.1 7 2026-09-18 -C06831 InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 C14H10O3 0 Marvin 26.1 7 2026-09-18 -C06831 InChIKey NUZWLKWWNNJHPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06832 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 -C06832 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 -C06832 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C06834 SMILE CC(C)c1c(C([O-])=[NH+]c2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-18 -C06834 InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-18 -C06834 InChIKey XUKUURHRXDUEBC-KAYWLYCHSA-M Marvin 26.1 7 2026-09-18 -C06835 SMILE [O-]C1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O C22H18ClO3 -1 Marvin 26.1 7 2026-09-18 -C06835 InChI InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/p-1/t13-,15- C22H18ClO3 -1 Marvin 26.1 7 2026-09-18 -C06835 InChIKey KUCQYCKVKVOKAY-CTYIDZIISA-M Marvin 26.1 7 2026-09-18 -C06837 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 -C06837 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 -C06837 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06838 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O C38H74N2O12 2 Marvin 26.1 7 2026-09-18 -C06838 InChI InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H74N2O12 2 Marvin 26.1 7 2026-09-18 -C06838 InChIKey MQTOSJVFKKJCRP-OHJWJPDZSA-P Marvin 26.1 7 2026-09-18 -C06839 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 -C06839 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 -C06839 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-18 -C06840 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 -C06840 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 -C06840 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-18 -C06842 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29ClO5 0 Marvin 26.1 7 2026-09-18 -C06842 InChI InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29ClO5 0 Marvin 26.1 7 2026-09-18 -C06842 InChIKey NBMKJKDGKREAPL-DVTGEIKXSA-N Marvin 26.1 7 2026-09-18 -C06843 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 -C06843 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 -C06843 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -C06846 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1 C21H26NO 1 Marvin 26.1 7 2026-09-18 -C06846 InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+ C21H26NO 1 Marvin 26.1 7 2026-09-18 -C06846 InChIKey GIJXKZJWITVLHI-PMOLBWCYSA-O Marvin 26.1 7 2026-09-18 -C06847 SMILE CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 C24H35N2O 1 Marvin 26.1 7 2026-09-18 -C06847 InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1 C24H35N2O 1 Marvin 26.1 7 2026-09-18 -C06847 InChIKey UIEATEWHFDRYRU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06848 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-18 -C06848 InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-18 -C06848 InChIKey UREBDLICKHMUKA-DVTGEIKXSA-N Marvin 26.1 7 2026-09-18 -C06849 SMILE CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 -C06849 InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 -C06849 InChIKey NWIUTZDMDHAVTP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06850 SMILE CC(C[N+](C)(C)C)OC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -C06850 InChI InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10) C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -C06850 InChIKey NZUPCNDJBJXXRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06852 SMILE CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1 C18H32NO4 1 Marvin 26.1 7 2026-09-18 -C06852 InChI InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1 C18H32NO4 1 Marvin 26.1 7 2026-09-18 -C06852 InChIKey VHYCDWMUTMEGQY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06853 SMILE Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C C28H32NO5 1 Marvin 26.1 7 2026-09-18 -C06853 InChI InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/p+1 C28H32NO5 1 Marvin 26.1 7 2026-09-18 -C06853 InChIKey FZGVEKPRDOIXJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06854 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-18 -C06854 InChI InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-18 -C06854 InChIKey OYVAGSVQBOHSSS-UAPAGMARSA-I Marvin 26.1 7 2026-09-18 -C06855 SMILE CC[N+](C)(C)Cc1ccccc1Br C11H17BrN 1 Marvin 26.1 7 2026-09-18 -C06855 InChI InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1 C11H17BrN 1 Marvin 26.1 7 2026-09-18 -C06855 InChIKey AAQOQKQBGPPFNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06856 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34)C(C)C C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-18 -C06856 InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/p-1/t18-,23-,24+,25+,31-,32+/m1/s1 C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-18 -C06856 InChIKey OZVBMTJYIDMWIL-AYFBDAFISA-M Marvin 26.1 7 2026-09-18 -C06857 SMILE C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1 C16H20BrN2 1 Marvin 26.1 7 2026-09-18 -C06857 InChI InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20BrN2 1 Marvin 26.1 7 2026-09-18 -C06857 InChIKey ZDIGNSYAACHWNL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06860 SMILE CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1 C13H19ClNO 1 Marvin 26.1 7 2026-09-18 -C06860 InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1 C13H19ClNO 1 Marvin 26.1 7 2026-09-18 -C06860 InChIKey SNPPWIUOZRMYNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06861 SMILE O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1 C21H32N5O2 1 Marvin 26.1 7 2026-09-18 -C06861 InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1 C21H32N5O2 1 Marvin 26.1 7 2026-09-18 -C06861 InChIKey QWCRAEMEVRGPNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06862 SMILE CS(=O)(=O)OCCCCOS(C)(=O)=O C6H14O6S2 0 Marvin 26.1 7 2026-09-18 -C06862 InChI InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 C6H14O6S2 0 Marvin 26.1 7 2026-09-18 -C06862 InChIKey COVZYZSDYWQREU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06863 SMILE Oc1ccc2C[C@H]3[NH+](CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 C21H30NO2 1 Marvin 26.1 7 2026-09-18 -C06863 InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1 C21H30NO2 1 Marvin 26.1 7 2026-09-18 -C06863 InChIKey IFKLAQQSCNILHL-QHAWAJNXSA-O Marvin 26.1 7 2026-09-18 -C06865 SMILE CC(C)CC(N=C([O-])C(N=C([O-])C1CSSCC([NH3+])C([O-])=NC(CO)C([O-])=NC(CC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C(C)O)C(O)=N1)C(C)C)C([O-])=NCC([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC(O)=O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(C(C)O)C([O-])=NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(C(C)O)C(O)=NCC([O-])=NC(CO)C([O-])=NCC([O-])=NC(C(C)O)C(=O)N1CCCC1C([O-])=N C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-18 -C06865 InChI InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/p-27 C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-18 -C06865 InChIKey BBBFJLBPOGFECG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -C06866 SMILE COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O C18H27NO3 0 Marvin 26.1 7 2026-09-18 -C06866 InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C18H27NO3 0 Marvin 26.1 7 2026-09-18 -C06866 InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 -C06868 SMILE [O-]C(=[NH2+])N1c2ccccc2C=Cc2ccccc12 C15H12N2O 0 Marvin 26.1 7 2026-09-18 -C06868 InChI InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) C15H12N2O 0 Marvin 26.1 7 2026-09-18 -C06868 InChIKey FFGPTBGBLSHEPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06869 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 -C06869 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 -C06869 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-18 -C06870 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O.CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C19H24N3O8 -1 Marvin 26.1 7 2026-09-18 -C06870 InChI InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t;6-/m.0/s1 C19H24N3O8 -1 Marvin 26.1 7 2026-09-18 -C06870 InChIKey IVTMXOXVAHXCHI-ZCMDIHMWSA-M Marvin 26.1 7 2026-09-18 -C06871 SMILE C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-18 -C06871 InChI InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-18 -C06871 InChIKey OJFSXZCBGQGRNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06872 SMILE CCCCCC(C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C21H35O5 -1 Marvin 26.1 7 2026-09-18 -C06872 InChI InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1 C21H35O5 -1 Marvin 26.1 7 2026-09-18 -C06872 InChIKey DLJKPYFALUEJCK-IIELGFQLSA-M Marvin 26.1 7 2026-09-18 -C06873 SMILE [O-]C(=NCCCl)N(CCCl)N=O C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C06873 InChI InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/p-1 C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C06873 InChIKey DLGOEMSEDOSKAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06874 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2[NH+]=C([O-])CCc12 C16H25N2O3 1 Marvin 26.1 7 2026-09-18 -C06874 InChI InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1 C16H25N2O3 1 Marvin 26.1 7 2026-09-18 -C06874 InChIKey LWAFSWPYPHEXKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06875 SMILE COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12 C24H27N2O4 1 Marvin 26.1 7 2026-09-18 -C06875 InChI InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/p+1 C24H27N2O4 1 Marvin 26.1 7 2026-09-18 -C06875 InChIKey OGHNVEJMJSYVRP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06876 SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 -C06876 InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 -C06876 InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06877 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 -C06877 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 -C06877 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-18 -C06878 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 -C06878 InChI InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1 C16H16N3O5S -1 Marvin 26.1 7 2026-09-18 -C06878 InChIKey BOEGTKLJZSQCCD-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 -C06879 SMILE Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 -C06879 InChI InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-2/t11-,13-,16-/m1/s1 C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 -C06879 InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-L Marvin 26.1 7 2026-09-18 -C06880 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 -C06880 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 -C06880 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-18 -C06881 SMILE [O-]C(=O)CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 -C06881 InChI InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/p-2/b20-9-/t10-,14-/m1/s1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 -C06881 InChIKey OKBVVJOGVLARMR-QSWIMTSFSA-L Marvin 26.1 7 2026-09-18 -C06882 SMILE O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-18 -C06882 InChI InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-3/t11-,13-,16-/m1/s1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-18 -C06882 InChIKey DYAIAHUQIPBDIP-AXAPSJFSSA-K Marvin 26.1 7 2026-09-18 -C06883 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-18 -C06883 InChI InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-3/t15-,16-,22-/m1/s1 C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-18 -C06883 InChIKey GCFBRXLSHGKWDP-XCGNWRKASA-K Marvin 26.1 7 2026-09-18 -C06884 SMILE [NH3+]Cc1ccccc1CC([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CC([O-])=O)=C(N2C1=O)C([O-])=O C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-18 -C06884 InChI InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/p-2/t15-,18-/m1/s1 C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-18 -C06884 InChIKey SLAYUXIURFNXPG-CRAIPNDOSA-L Marvin 26.1 7 2026-09-18 -C06885 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -C06885 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -C06885 InChIKey GPRBEKHLDVQUJE-QSWIMTSFSA-M Marvin 26.1 7 2026-09-18 -C06886 SMILE CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-18 -C06886 InChI InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-4/b12-6-/t13?,15-,17+/m1/s1 C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-18 -C06886 InChIKey SRZNHPXWXCNNDU-IXOPCIAXSA-J Marvin 26.1 7 2026-09-18 -C06887 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 -C06887 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 -C06887 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-18 -C06888 SMILE C\C=C\C1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C18H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C06888 InChI InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/p-1/b3-2+/t12-,13-,17-/m1/s1 C18H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C06888 InChIKey WDLWHQDACQUCJR-ZAMMOSSLSA-M Marvin 26.1 7 2026-09-18 -C06889 SMILE CC(C)(O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1)C([O-])=O C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-18 -C06889 InChI InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1 C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-18 -C06889 InChIKey ORFOPKXBNMVMKC-DWVKKRMSSA-M Marvin 26.1 7 2026-09-18 -C06890 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C06890 InChI InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C06890 InChIKey NNULBSISHYWZJU-LLKWHZGFSA-M Marvin 26.1 7 2026-09-18 -C06891 SMILE O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O C6H8O5 0 Marvin 26.1 7 2026-09-18 -C06891 InChI InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-18 -C06891 InChIKey YHPMNQOQULEBNK-CJPQEGFPSA-N Marvin 26.1 7 2026-09-18 -C06892 SMILE OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C06892 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C06892 InChIKey UCYNJPYWOSFBAT-CVYQJGLWSA-M Marvin 26.1 7 2026-09-18 -C06893 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -C06893 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -C06893 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-18 -C06894 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 -C06894 InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-3/b19-9-/t10-,14-/m1/s1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-18 -C06894 InChIKey JFPVXVDWJQMJEE-IZRZKJBUSA-K Marvin 26.1 7 2026-09-18 -C06895 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 -C06895 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 -C06895 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 -C06896 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 -C06896 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 -C06896 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-18 -C06897 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -C06897 InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -C06897 InChIKey RDLPVSKMFDYCOR-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 -C06899 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -C06899 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -C06899 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06900 SMILE [O-]C(=O)CCCc1ccc(cc1)N(CCCl)CCCl C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C06900 InChI InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1 C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C06900 InChIKey JCKYGMPEJWAADB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06902 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 -C06902 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 -C06902 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -C06905 SMILE C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 -C06905 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 -C06905 InChIKey SOYKEARSMXGVTM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06906 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20ClN2S 1 Marvin 26.1 7 2026-09-18 -C06906 InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1 C17H20ClN2S 1 Marvin 26.1 7 2026-09-18 -C06906 InChIKey ZPEIMTDSQAKGNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06909 SMILE OCC(CN1C=CC(=N)[NH+]=C1[O-])OCP(O)([O-])=O C8H13N3O6P -1 Marvin 26.1 7 2026-09-18 -C06909 InChI InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1 C8H13N3O6P -1 Marvin 26.1 7 2026-09-18 -C06909 InChIKey VWFCHDSQECPREK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06910 SMILE COC1C[NH+](CCCOc2ccc(F)cc2)CCC1N=C(O)c1cc(Cl)c(N)cc1OC C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-18 -C06910 InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/p+1 C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-18 -C06910 InChIKey DCSUBABJRXZOMT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06911 SMILE [NH4+].[NH4+].[Cl-].[Cl-].[Pt++] Cl2H8N2Pt 2 Marvin 26.1 7 2026-09-18 -C06911 InChI InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2 Cl2H8N2Pt 2 Marvin 26.1 7 2026-09-18 -C06911 InChIKey LXZZYRPGZAFOLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC C38H70NO13 1 Marvin 26.1 7 2026-09-18 -C06912 InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H70NO13 1 Marvin 26.1 7 2026-09-18 -C06912 InChIKey AGOYDEPGAOXOCK-KCBOHYOISA-O Marvin 26.1 7 2026-09-18 -C06913 SMILE C[NH+]1CCC[C@@H]1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 C21H27ClNO 1 Marvin 26.1 7 2026-09-18 -C06913 InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21+/m1/s1 C21H27ClNO 1 Marvin 26.1 7 2026-09-18 -C06913 InChIKey YNNUSGIPVFPVBX-RTWAWAEBSA-O Marvin 26.1 7 2026-09-18 -C06914 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-18 -C06914 InChI InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-18 -C06914 InChIKey KDLRVYVGXIQJDK-AWPVFWJPSA-N Marvin 26.1 7 2026-09-18 -C06915 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 -C06915 InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 -C06915 InChIKey WDQPAMHFFCXSNU-BGABXYSRSA-N Marvin 26.1 7 2026-09-18 -C06916 SMILE CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 C12H15ClO3 0 Marvin 26.1 7 2026-09-18 -C06916 InChI InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 C12H15ClO3 0 Marvin 26.1 7 2026-09-18 -C06916 InChIKey KNHUKKLJHYUCFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06917 SMILE CC[NH+](CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-18 -C06917 InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+ C26H29ClNO 1 Marvin 26.1 7 2026-09-18 -C06917 InChIKey GKIRPKYJQBWNGO-OCEACIFDSA-O Marvin 26.1 7 2026-09-18 -C06918 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 C19H24ClN2 1 Marvin 26.1 7 2026-09-18 -C06918 InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1 C19H24ClN2 1 Marvin 26.1 7 2026-09-18 -C06918 InChIKey GDLIGKIOYRNHDA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06921 SMILE [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2[NH+]=C1[O-] C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-18 -C06921 InChI InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1 C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-18 -C06921 InChIKey XDDJGVMJFWAHJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06922 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -C06922 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -C06922 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06923 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 -C06923 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 -C06923 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 -C06924 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 C18H20ClN4 1 Marvin 26.1 7 2026-09-18 -C06924 InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+1 C18H20ClN4 1 Marvin 26.1 7 2026-09-18 -C06924 InChIKey QZUDBNBUXVUHMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06926 SMILE CSCC[C@H](N=C(O)[C@H](CO)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])C([NH3+])CO)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=NCC([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O C136H198N40O31S -12 Marvin 26.1 7 2026-09-18 -C06926 InChI InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/p-12/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1 C136H198N40O31S -12 Marvin 26.1 7 2026-09-18 -C06926 InChIKey ZOEFCCMDUURGSE-CQVUSSRSSA-B Marvin 26.1 7 2026-09-18 -C06928 SMILE OC(COc1cccc2OC(=CC(=O)c12)C([O-])=O)COc1cccc2OC(=CC(=O)c12)C([O-])=O C23H14O11 -2 Marvin 26.1 7 2026-09-18 -C06928 InChI InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2 C23H14O11 -2 Marvin 26.1 7 2026-09-18 -C06928 InChIKey IMZMKUWMOSJXDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C06930 SMILE C[NH+]1CCN(CC1)C(c1ccccc1)c1ccccc1 C18H23N2 1 Marvin 26.1 7 2026-09-18 -C06930 InChI InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1 C18H23N2 1 Marvin 26.1 7 2026-09-18 -C06930 InChIKey UVKZSORBKUEBAZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06931 SMILE C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc12 C20H22N 1 Marvin 26.1 7 2026-09-18 -C06931 InChI InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/p+1 C20H22N 1 Marvin 26.1 7 2026-09-18 -C06931 InChIKey JURKNVYFZMSNLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06932 SMILE C[NH+](C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C06932 InChI InChI=1S/C17H25NO3/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C06932 InChIKey SKYSRIRYMSLOIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06933 SMILE O.ClCCN(CCCl)P1(=O)NCCCO1 C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C06933 InChI InChI=1S/C7H15Cl2N2O2P.H2O/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;/h1-7H2,(H,10,12);1H2 C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C06933 InChIKey PWOQRKCAHTVFLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06935 SMILE C[NH+]1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12 C21H22N 1 Marvin 26.1 7 2026-09-18 -C06935 InChI InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3/p+1 C21H22N 1 Marvin 26.1 7 2026-09-18 -C06935 InChIKey JJCFRYNCJDLXIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06936 SMILE CN(C)\N=N\c1[n-]cnc1C(N)=O C6H9N6O -1 Marvin 26.1 7 2026-09-18 -C06936 InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H3,7,8,9,11,13)/p-1 C6H9N6O -1 Marvin 26.1 7 2026-09-18 -C06936 InChIKey NSMKJXYHSAZSJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06938 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-18 -C06938 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-18 -C06938 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-18 -C06939 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O C14H9N4O5 -1 Marvin 26.1 7 2026-09-18 -C06939 InChI InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/b15-7+ C14H9N4O5 -1 Marvin 26.1 7 2026-09-18 -C06939 InChIKey OZOMQRBLCMDCEG-VIZOYTHASA-M Marvin 26.1 7 2026-09-18 -C06940 SMILE CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 -C06940 InChI InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p-1 C25H47N6O8 -1 Marvin 26.1 7 2026-09-18 -C06940 InChIKey UBQYURCVBFRUQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06941 SMILE CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C22H28N6O3S 0 Marvin 26.1 7 2026-09-18 -C06941 InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 C22H28N6O3S 0 Marvin 26.1 7 2026-09-18 -C06941 InChIKey WHBIGIKBNXZKFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06943 SMILE C[NH2+]CCCN1c2ccccc2CCc2ccccc12 C18H23N2 1 Marvin 26.1 7 2026-09-18 -C06943 InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3/p+1 C18H23N2 1 Marvin 26.1 7 2026-09-18 -C06943 InChIKey HCYAFALTSJYZDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06944 SMILE NC(=[NH2+])NCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCCC([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H55N14O12S2 -9 Marvin 26.1 7 2026-09-18 -C06944 InChI InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/p-9 C46H55N14O12S2 -9 Marvin 26.1 7 2026-09-18 -C06944 InChIKey NFLWUMRGJYTJIN-UHFFFAOYSA-E Marvin 26.1 7 2026-09-18 -C06946 SMILE C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 -C06946 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m0/s1 C16H20ClN2 1 Marvin 26.1 7 2026-09-18 -C06946 InChIKey SOYKEARSMXGVTM-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -C06947 SMILE COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CC[NH+]3C)c2c1 C18H26NO 1 Marvin 26.1 7 2026-09-18 -C06947 InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1 C18H26NO 1 Marvin 26.1 7 2026-09-18 -C06947 InChIKey MKXZASYAUGDDCJ-NJAFHUGGSA-O Marvin 26.1 7 2026-09-18 -C06948 SMILE CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 C16H13ClN2O 0 Marvin 26.1 7 2026-09-18 -C06948 InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 C16H13ClN2O 0 Marvin 26.1 7 2026-09-18 -C06948 InChIKey AAOVKJBEBIDNHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06949 SMILE CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C06949 InChI InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C06949 InChIKey GDLBFKVLRPITMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06950 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 -C06950 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 -C06950 InChIKey YFAGHNZHGGCZAX-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 -C06951 SMILE CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 C19H36NO2 1 Marvin 26.1 7 2026-09-18 -C06951 InChI InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1 C19H36NO2 1 Marvin 26.1 7 2026-09-18 -C06951 InChIKey CURUTKGFNZGFSE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06952 SMILE CN=C(NCCSCc1[nH]c[nH+]c1C)NC#N C10H17N6S 1 Marvin 26.1 7 2026-09-18 -C06952 InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/p+1 C10H17N6S 1 Marvin 26.1 7 2026-09-18 -C06952 InChIKey AQIXAKUUQRKLND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06953 SMILE OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12 C10H12N4O3 0 Marvin 26.1 7 2026-09-18 -C06953 InChI InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 C10H12N4O3 0 Marvin 26.1 7 2026-09-18 -C06953 InChIKey BXZVVICBKDXVGW-NKWVEPMBSA-N Marvin 26.1 7 2026-09-18 -C06954 SMILE CC[NH+](CC)C(C)C(=O)c1ccccc1 C13H20NO 1 Marvin 26.1 7 2026-09-18 -C06954 InChI InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1 C13H20NO 1 Marvin 26.1 7 2026-09-18 -C06954 InChIKey XXEPPPIWZFICOJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06955 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O13 0 Marvin 26.1 7 2026-09-18 -C06955 InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C41H64O13 0 Marvin 26.1 7 2026-09-18 -C06955 InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N Marvin 26.1 7 2026-09-18 -C06956 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O14 0 Marvin 26.1 7 2026-09-18 -C06956 InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H64O14 0 Marvin 26.1 7 2026-09-18 -C06956 InChIKey LTMHDMANZUZIPE-PUGKRICDSA-N Marvin 26.1 7 2026-09-18 -C06957 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C C28H46O 0 Marvin 26.1 7 2026-09-18 -C06957 InChI InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -C06957 InChIKey ILYCWAKSDCYMBB-PBDFLTHWSA-N Marvin 26.1 7 2026-09-18 -C06958 SMILE COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O C22H27N2O4S 1 Marvin 26.1 7 2026-09-18 -C06958 InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1 C22H27N2O4S 1 Marvin 26.1 7 2026-09-18 -C06958 InChIKey HSUGRBWQSSZJOP-RTWAWAEBSA-O Marvin 26.1 7 2026-09-18 -C06960 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22NO 1 Marvin 26.1 7 2026-09-18 -C06960 InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C17H22NO 1 Marvin 26.1 7 2026-09-18 -C06960 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06961 SMILE OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-18 -C06961 InChI InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-18 -C06961 InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06963 SMILE C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 C19H30NO5 1 Marvin 26.1 7 2026-09-18 -C06963 InChI InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1 C19H30NO5 1 Marvin 26.1 7 2026-09-18 -C06963 InChIKey OCUJLLGVOUDECM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06965 SMILE CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H29N3O 0 Marvin 26.1 7 2026-09-18 -C06965 InChI InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) C21H29N3O 0 Marvin 26.1 7 2026-09-18 -C06965 InChIKey UVTNFZQICZKOEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06967 SMILE CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 -C06967 InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 -C06967 InChIKey JRWZLRBJNMZMFE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06969 SMILE CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C10H17N2O4S3 1 Marvin 26.1 7 2026-09-18 -C06969 InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1 C10H17N2O4S3 1 Marvin 26.1 7 2026-09-18 -C06969 InChIKey IAVUPMFITXYVAF-XPUUQOCRSA-O Marvin 26.1 7 2026-09-18 -C06970 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 C23H26N5O5 1 Marvin 26.1 7 2026-09-18 -C06970 InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/p+1 C23H26N5O5 1 Marvin 26.1 7 2026-09-18 -C06970 InChIKey RUZYUOTYCVRMRZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06971 SMILE C[NH+](C)CC\C=C1/c2ccccc2COc2ccccc12 C19H22NO 1 Marvin 26.1 7 2026-09-18 -C06971 InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+ C19H22NO 1 Marvin 26.1 7 2026-09-18 -C06971 InChIKey ODQWQRRAPPTVAG-GZTJUZNOSA-O Marvin 26.1 7 2026-09-18 -C06972 SMILE CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C06972 InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C06972 InChIKey CYQFCXCEBYINGO-IAGOWNOFSA-N Marvin 26.1 7 2026-09-18 -C06973 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C(=O)[C@@]3(O)C(O)=C2C(=O)c2c(O)cccc12 C22H25N2O8 1 Marvin 26.1 7 2026-09-18 -C06973 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H25N2O8 1 Marvin 26.1 7 2026-09-18 -C06973 InChIKey JBIWCJUYHHGXTC-AKNGSSGZSA-O Marvin 26.1 7 2026-09-18 -C06975 SMILE CCOP(=O)(OCC)SCC[N+](C)(C)C C9H23NO3PS 1 Marvin 26.1 7 2026-09-18 -C06975 InChI InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 C9H23NO3PS 1 Marvin 26.1 7 2026-09-18 -C06975 InChIKey BJOLKYGKSZKIGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06976 SMILE CC[N+](C)(C)c1cccc(O)c1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -C06976 InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -C06976 InChIKey VWLHWLSRQJQWRG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06977 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C([O-])=O C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 -C06977 InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16-,17-/m0/s1 C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 -C06977 InChIKey GBXSMTUPTTWBMN-XIRDDKMYSA-M Marvin 26.1 7 2026-09-18 -C06978 SMILE COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCC[NH+]1C C22H29N2O2 1 Marvin 26.1 7 2026-09-18 -C06978 InChI InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1 C22H29N2O2 1 Marvin 26.1 7 2026-09-18 -C06978 InChIKey PJWPNDMDCLXCOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06979 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 -C06979 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 -C06979 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06980 SMILE COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C16H26NO4 1 Marvin 26.1 7 2026-09-18 -C06980 InChI InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1 C16H26NO4 1 Marvin 26.1 7 2026-09-18 -C06980 InChIKey AQNDDEOPVVGCPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06981 SMILE Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1 C16H11ClN4 0 Marvin 26.1 7 2026-09-18 -C06981 InChI InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 C16H11ClN4 0 Marvin 26.1 7 2026-09-18 -C06981 InChIKey CDCHDCWJMGXXRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06984 SMILE CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO C10H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06984 InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1 C10H25N2O2 1 Marvin 26.1 7 2026-09-18 -C06984 InChIKey AEUTYOVWOVBAKS-UWVGGRQHSA-O Marvin 26.1 7 2026-09-18 -C06986 SMILE O=C1CCC2(O1)OC(=O)c1ccccc21 C11H8O4 0 Marvin 26.1 7 2026-09-18 -C06986 InChI InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 C11H8O4 0 Marvin 26.1 7 2026-09-18 -C06986 InChIKey ZKEVGLUAKGKGMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06988 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -C06988 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -C06988 InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 -C06989 SMILE ClC1C=CC(Cl)C(Cl)C1Cl C6H6Cl4 0 Marvin 26.1 7 2026-09-18 -C06989 InChI InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H C6H6Cl4 0 Marvin 26.1 7 2026-09-18 -C06989 InChIKey CHTOKGBXCBVHQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06990 SMILE Clc1ccccc1 C6H5Cl 0 Marvin 26.1 7 2026-09-18 -C06990 InChI InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H C6H5Cl 0 Marvin 26.1 7 2026-09-18 -C06990 InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C06991 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -C06991 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -C06991 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06996 SMILE CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F C12H17F3N 1 Marvin 26.1 7 2026-09-18 -C06996 InChI InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1 C12H17F3N 1 Marvin 26.1 7 2026-09-18 -C06996 InChIKey DBGIVFWFUFKIQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C06997 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 -C06997 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 -C06997 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C06999 SMILE CC(C)(C([O-])=O)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -C06999 InChI InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) C32H39NO4 0 Marvin 26.1 7 2026-09-18 -C06999 InChIKey RWTNPBWLLIMQHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07001 SMILE [O-]C(=NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F C17H20F6N2O3 0 Marvin 26.1 7 2026-09-18 -C07001 InChI InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) C17H20F6N2O3 0 Marvin 26.1 7 2026-09-18 -C07001 InChIKey DJBNUMBKLMJRSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07004 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H29FO5 0 Marvin 26.1 7 2026-09-18 -C07004 InChI InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C21H29FO5 0 Marvin 26.1 7 2026-09-18 -C07004 InChIKey AAXVEMMRQDVLJB-BULBTXNYSA-N Marvin 26.1 7 2026-09-18 -C07005 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C07005 InChI InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C07005 InChIKey XSFJVAJPIHIPKU-XWCQMRHXSA-N Marvin 26.1 7 2026-09-18 -C07006 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO C21H26F2O6 0 Marvin 26.1 7 2026-09-18 -C07006 InChI InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C21H26F2O6 0 Marvin 26.1 7 2026-09-18 -C07006 InChIKey UUOUOERPONYGOS-CLCRDYEYSA-N Marvin 26.1 7 2026-09-18 -C07007 SMILE CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C26H32F2O7 0 Marvin 26.1 7 2026-09-18 -C07007 InChI InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 C26H32F2O7 0 Marvin 26.1 7 2026-09-18 -C07007 InChIKey WJOHZNCJWYWUJD-IUGZLZTKSA-N Marvin 26.1 7 2026-09-18 -C07010 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-18 -C07010 InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-18 -C07010 InChIKey PLDUPXSUYLZYBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07014 SMILE CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 -C07014 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 -C07014 InChIKey FJLGEFLZQAZZCD-JUFISIKESA-M Marvin 26.1 7 2026-09-18 -C07016 SMILE CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C([O-])=O)C1CCCCC1)C(C)C C30H45NO7P -1 Marvin 26.1 7 2026-09-18 -C07016 InChI InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30+,39?/m1/s1 C30H45NO7P -1 Marvin 26.1 7 2026-09-18 -C07016 InChIKey BIDNLKIUORFRQP-AJTMIRJTSA-M Marvin 26.1 7 2026-09-18 -C07017 SMILE NS(=O)(=O)c1cc(C([O-])=O)c(NCc2ccco2)cc1Cl C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-18 -C07017 InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1 C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-18 -C07017 InChIKey ZZUFCTLCJUWOSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07020 SMILE Cc1ccc(C)c(OCCCC(C)(C)C([O-])=O)c1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C07020 InChI InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/p-1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C07020 InChIKey HEMJJKBWTPKOJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07022 SMILE COc1ccc(Cl)cc1C([O-])=NCCc1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-18 -C07022 InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/p-2 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-18 -C07022 InChIKey ZNNLBTZKUZBEKO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07023 SMILE C[NH+]1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1nn(C)c2ccccc12 C18H25N4O 1 Marvin 26.1 7 2026-09-18 -C07023 InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12?,13-,14+ C18H25N4O 1 Marvin 26.1 7 2026-09-18 -C07023 InChIKey MFWNKCLOYSRHCJ-AGUYFDCRSA-O Marvin 26.1 7 2026-09-18 -C07024 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-18 -C07024 InChI InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,7-,10-/m1/s1 C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-18 -C07024 InChIKey DWVQEFBZTUVQKH-XMRAEQSQSA-K Marvin 26.1 7 2026-09-18 -C07025 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -C07025 InChI InChI=1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,7-,10-/m1/s1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -C07025 InChIKey VTZWDWJFPLLWGN-XMRAEQSQSA-M Marvin 26.1 7 2026-09-18 -C07026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -C07026 InChI InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -C07026 InChIKey WIVGZDLLXCRANL-QYYRPYCUSA-N Marvin 26.1 7 2026-09-18 -C07027 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H23N7O8P -1 Marvin 26.1 7 2026-09-18 -C07027 InChI InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/t11-,12+,13+,15+,19+/m0/s1 C19H23N7O8P -1 Marvin 26.1 7 2026-09-18 -C07027 InChIKey KFKVKJLSMMCPPC-YCOMJZELSA-M Marvin 26.1 7 2026-09-18 -C07028 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O9P -3 Marvin 26.1 7 2026-09-18 -C07028 InChI InChI=1S/C21H26N7O9P/c1-10(29)26-13(6-11-2-4-12(30)5-3-11)20(32)27-15-14(7-36-38(33,34)35)37-21(17(15)31)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,30-31H,6-7H2,1H3,(H,26,29)(H,27,32)(H2,22,23,24)(H2,33,34,35)/p-3/t13-,14+,15+,17+,21+/m0/s1 C21H23N7O9P -3 Marvin 26.1 7 2026-09-18 -C07028 InChIKey RCAQZKLXYOXGDM-YXDKPKCJSA-K Marvin 26.1 7 2026-09-18 -C07029 SMILE CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C22H25N7O9P -3 Marvin 26.1 7 2026-09-18 -C07029 InChI InChI=1S/C22H28N7O9P/c1-11(30)27-14(7-12-3-5-13(31)6-4-12)21(33)28-16-15(8-37-39(34,35)36)38-22(18(16)32)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,31-32H,7-8H2,1-2H3,(H,27,30)(H,28,33)(H,23,24,25)(H2,34,35,36)/p-3/t14-,15+,16+,18+,22+/m0/s1 C22H25N7O9P -3 Marvin 26.1 7 2026-09-18 -C07029 InChIKey SBVCMDTYCKPOOK-NVWDDTSBSA-K Marvin 26.1 7 2026-09-18 -C07030 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)O)[C@H]1O C23H27N7O9P -3 Marvin 26.1 7 2026-09-18 -C07030 InChI InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37)/p-3/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O9P -3 Marvin 26.1 7 2026-09-18 -C07030 InChIKey DXFVIAQLRPNPPO-PXBBLBRZSA-K Marvin 26.1 7 2026-09-18 -C07031 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 -C07031 InChI InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/p-2/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O6 -2 Marvin 26.1 7 2026-09-18 -C07031 InChIKey ZMYRMMCUDKHWQQ-PXBBLBRZSA-L Marvin 26.1 7 2026-09-18 -C07032 SMILE COc1ccc(C[C@H](N=C(C)[O-])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 -C07032 InChI InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/p-2/t16-,17+,18+,20+,24+/m0/s1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-18 -C07032 InChIKey LADKVYSQIGJMFP-IYRMOJGWSA-L Marvin 26.1 7 2026-09-18 -C07034 SMILE NC(=[NH2+])N\N=C\c1c(Cl)cccc1Cl C8H9Cl2N4 1 Marvin 26.1 7 2026-09-18 -C07034 InChI InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/b13-4+ C8H9Cl2N4 1 Marvin 26.1 7 2026-09-18 -C07034 InChIKey WDZVGELJXXEGPV-YIXHJXPBSA-O Marvin 26.1 7 2026-09-18 -C07035 SMILE NC(=[NH2+])NCC1COC2(CCCCC2)O1 C10H20N3O2 1 Marvin 26.1 7 2026-09-18 -C07035 InChI InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1 C10H20N3O2 1 Marvin 26.1 7 2026-09-18 -C07035 InChIKey HPBNRIOWIXYZFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07036 SMILE NC(=[NH2+])NCC[NH+]1CCCCCCC1 C10H24N4 2 Marvin 26.1 7 2026-09-18 -C07036 InChI InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-18 -C07036 InChIKey ACGDKVXYNVEAGU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07037 SMILE NC(=[NH2+])N=C([O-])Cc1c(Cl)cccc1Cl C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C07037 InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C07037 InChIKey INJOMKTZOLKMBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07040 SMILE NN=C1NN=Cc2ccccc12 C8H8N4 0 Marvin 26.1 7 2026-09-18 -C07040 InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) C8H8N4 0 Marvin 26.1 7 2026-09-18 -C07040 InChIKey RPTUSVTUFVMDQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07041 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07041 InChI InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07041 InChIKey JZUFKLXOESDKRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07042 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CCC4=O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C07042 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C07042 InChIKey WVLOADHCBXTIJK-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 -C07043 SMILE CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 -C07043 InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C18H28ClN3O 2 Marvin 26.1 7 2026-09-18 -C07043 InChIKey XXSMGPRMXLTPCZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07044 SMILE ONC([O-])=[NH2+] CH4N2O2 0 Marvin 26.1 7 2026-09-18 -C07044 InChI InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) CH4N2O2 0 Marvin 26.1 7 2026-09-18 -C07044 InChIKey VSNHCAURESNICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07045 SMILE OCCOCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-18 -C07045 InChI InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-18 -C07045 InChIKey ZQDWXGKKHFNSQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07047 SMILE ClCCNP1(=O)OCCCN1CCCl C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 -C07047 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 -C07047 InChIKey HOMGKSMUEGBAAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07049 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-18 -C07049 InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1 C19H25N2 1 Marvin 26.1 7 2026-09-18 -C07049 InChIKey BCGWQEUPMDMJNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07051 SMILE CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O4 -2 Marvin 26.1 7 2026-09-18 -C07051 InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p-2/t28-,29+,31+,32-,33+/m1/s1 C36H45N5O4 -2 Marvin 26.1 7 2026-09-18 -C07051 InChIKey CBVCZFGXHXORBI-PXQQMZJSSA-L Marvin 26.1 7 2026-09-18 -C07052 SMILE CC(C)[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C20H30NO3 1 Marvin 26.1 7 2026-09-18 -C07052 InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+ C20H30NO3 1 Marvin 26.1 7 2026-09-18 -C07052 InChIKey OEXHQOGQTVQTAT-JRNQLAHRSA-N Marvin 26.1 7 2026-09-18 -C07053 SMILE CCC([NH2+]C(C)C)C(O)c1ccc(O)c(O)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 -C07053 InChI InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 -C07053 InChIKey HUYWAWARQUIQLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07054 SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-18 -C07054 InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-18 -C07054 InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07055 SMILE CC(C)[N+](C)(CCC(C([O-])=N)(c1ccccc1)c1ccccc1)C(C)C C23H32N2O 0 Marvin 26.1 7 2026-09-18 -C07055 InChI InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26) C23H32N2O 0 Marvin 26.1 7 2026-09-18 -C07055 InChIKey JTPUMZTWMWIVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07056 SMILE CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07056 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07056 InChIKey JWZZKOKVBUJMES-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07058 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -C07058 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 -C07058 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 -C07062 SMILE [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -C07062 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -C07062 InChIKey OZWKMVRBQXNZKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07063 SMILE CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(c1)C(O)=N C19H25N2O3 1 Marvin 26.1 7 2026-09-18 -C07063 InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 -C07063 InChIKey SGUAFYQXFOLMHL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07064 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C07064 InChI InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C07064 InChIKey JCQLYHFGKNRPGE-FCVZTGTOSA-N Marvin 26.1 7 2026-09-18 -C07065 SMILE OC[C@@H]1O[C@@H](CS1)N1C=CC(=N)N=C1[O-] C8H10N3O3S -1 Marvin 26.1 7 2026-09-18 -C07065 InChI InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/p-1/t6-,7+/m0/s1 C8H10N3O3S -1 Marvin 26.1 7 2026-09-18 -C07065 InChIKey JTEGQNOMFQHVDC-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 -C07069 SMILE Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-18 -C07069 InChI 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26.1 7 2026-09-18 -C07102 InChIKey RSJCPOVKDYSWAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07103 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-18 -C07103 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-18 -C07103 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07104 SMILE C[NH+]1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 C18H19ClN3O 1 Marvin 26.1 7 2026-09-18 -C07104 InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/p+1 C18H19ClN3O 1 Marvin 26.1 7 2026-09-18 -C07104 InChIKey XJGVXQDUIWGIRW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07105 SMILE [NH3+]CCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-18 -C07105 InChI InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/p-8 C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-18 -C07105 InChIKey BJFIDCADFRDPIO-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C07106 SMILE NS(=O)(=O)c1ccc(C[NH3+])cc1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-18 -C07106 InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-18 -C07106 InChIKey TYMRLRRVMHJFTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07107 SMILE C[NH2+]CCCC12CCC(c3ccccc13)c1ccccc21 C20H24N 1 Marvin 26.1 7 2026-09-18 -C07107 InChI InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-18 -C07107 InChIKey QSLMDECMDJKHMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07108 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 C26H30NO 1 Marvin 26.1 7 2026-09-18 -C07108 InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25- C26H30NO 1 Marvin 26.1 7 2026-09-18 -C07108 InChIKey NKANXQFJJICGDU-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 -C07111 SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-18 -C07111 InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-18 -C07111 InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07112 SMILE CC(O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C07112 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -C07112 InChIKey WAPNOHKVXSQRPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07113 SMILE CC(=O)c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C07113 InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 -C07113 InChIKey KWOLFJPFCHCOCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07114 SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -C07114 InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -C07114 InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07115 SMILE CN(CCCl)CCCl C5H11Cl2N 0 Marvin 26.1 7 2026-09-18 -C07115 InChI InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 C5H11Cl2N 0 Marvin 26.1 7 2026-09-18 -C07115 InChIKey HAWPXGHAZFHHAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07116 SMILE Cc1cccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1 C25H28ClN2 1 Marvin 26.1 7 2026-09-18 -C07116 InChI InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1 C25H28ClN2 1 Marvin 26.1 7 2026-09-18 -C07116 InChIKey OCJYIGYOJCODJL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07117 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C07117 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C07117 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07118 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07118 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07118 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -C07119 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H32O3 0 Marvin 26.1 7 2026-09-18 -C07119 InChI InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-18 -C07119 InChIKey FRQMUZJSZHZSGN-HBNHAYAOSA-N Marvin 26.1 7 2026-09-18 -C07120 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H30O3 0 Marvin 26.1 7 2026-09-18 -C07120 InChI InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 C22H30O3 0 Marvin 26.1 7 2026-09-18 -C07120 InChIKey VXIMPSPISRVBPZ-NWUMPJBXSA-N Marvin 26.1 7 2026-09-18 -C07122 SMILE [NH3+][C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C([O-])=O C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C07122 InChI InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C07122 InChIKey SGDBTWWWUNNDEQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C07123 SMILE CCC(=O)\C=C/C=C(/O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 -C07123 InChI InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+ C8H9O4 -1 Marvin 26.1 7 2026-09-18 -C07123 InChIKey UYUFTVIQTSWWST-QVXLNCAUSA-M Marvin 26.1 7 2026-09-18 -C07124 SMILE CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O C20H29N2O5S 1 Marvin 26.1 7 2026-09-18 -C07124 InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1 C20H29N2O5S 1 Marvin 26.1 7 2026-09-18 -C07124 InChIKey DRHKJLXJIQTDTD-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -C07125 SMILE CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C07125 InChI InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C07125 InChIKey SEQDDYPDSLOBDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07126 SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-18 -C07126 InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 -C07126 InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07127 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1 C19H26N5O4 1 Marvin 26.1 7 2026-09-18 -C07127 InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/p+1 C19H26N5O4 1 Marvin 26.1 7 2026-09-18 -C07127 InChIKey VCKUSRYTPJJLNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07128 SMILE CCOC(=O)C1(CC[NH+](C)CC1)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C07128 InChI InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C07128 InChIKey XADCESSVHJOZHK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07129 SMILE CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 -C07129 InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 -C07129 InChIKey XWTYSIMOBUGWOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07130 SMILE CN1c2[nH]cnc2C(=O)N(C)C1=O C7H8N4O2 0 Marvin 26.1 7 2026-09-18 -C07130 InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C7H8N4O2 0 Marvin 26.1 7 2026-09-18 -C07130 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07131 SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-18 -C07131 InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-18 -C07131 InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07132 SMILE CCSc1ccc2Sc3ccccc3N(CCC[NH+]3CCN(C)CC3)c2c1 C22H30N3S2 1 Marvin 26.1 7 2026-09-18 -C07132 InChI InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1 C22H30N3S2 1 Marvin 26.1 7 2026-09-18 -C07132 InChIKey XCTYLCDETUVOIP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07139 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-18 -C07139 InChI InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-3/t7-,8-,9+,12-/m1/s1 C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-18 -C07139 InChIKey OHKOGUYZJXTSFX-KZFFXBSXSA-K Marvin 26.1 7 2026-09-18 -C07140 SMILE Clc1ccccc1C[NH+]1CCc2sccc2C1 C14H15ClNS 1 Marvin 26.1 7 2026-09-18 -C07140 InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2/p+1 C14H15ClNS 1 Marvin 26.1 7 2026-09-18 -C07140 InChIKey PHWBOXQYWZNQIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07141 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -C07141 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -C07141 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -C07142 SMILE CC([NH3+])C([O-])=[NH+]c1c(C)cccc1C C11H17N2O 1 Marvin 26.1 7 2026-09-18 -C07142 InChI InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 -C07142 InChIKey BUJAGSGYPOAWEI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07143 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 -C07143 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 -C07143 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07144 SMILE CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07144 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07144 InChIKey LMOINURANNBYCM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07146 SMILE C[C@H]([NH3+])[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07146 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07146 InChIKey WXFIGDLSSYIKKV-RCOVLWMOSA-O Marvin 26.1 7 2026-09-18 -C07147 SMILE C(C1=[NH+]CCN1)c1ccccc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C07147 InChI InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C07147 InChIKey JIVZKJJQOZQXQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07148 SMILE CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 -C07148 InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-18 -C07148 InChIKey JLRGJRBPOGGCBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07149 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-18 -C07149 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-18 -C07149 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07151 SMILE CN(C)C(=[NH2+])NC(N)=[NH2+] C4H13N5 2 Marvin 26.1 7 2026-09-18 -C07151 InChI InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2 C4H13N5 2 Marvin 26.1 7 2026-09-18 -C07151 InChIKey XZWYZXLIPXDOLR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07153 SMILE COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C C16H26NO2 1 Marvin 26.1 7 2026-09-18 -C07153 InChI InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1 C16H26NO2 1 Marvin 26.1 7 2026-09-18 -C07153 InChIKey TVYLLZQTGLZFBW-ZBFHGGJFSA-O Marvin 26.1 7 2026-09-18 -C07155 SMILE [NH3+][C@@H]1CC1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-18 -C07155 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8?,9-/m1/s1 C9H12N 1 Marvin 26.1 7 2026-09-18 -C07155 InChIKey AELCINSCMGFISI-YGPZHTELSA-O Marvin 26.1 7 2026-09-18 -C07156 SMILE Clc1cccc(c1)N1CC[NH+](CCCN2N=C3C=CC=CN3C2=O)CC1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-18 -C07156 InChI InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-18 -C07156 InChIKey PHLBKPHSAVXXEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07159 SMILE CC1=CC(=O)C(CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-18 -C07159 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1 C10H13O3 -1 Marvin 26.1 7 2026-09-18 -C07159 InChIKey UJJNLVMCZZZXFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07160 SMILE CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07160 InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,19+,23+,24+,25-,29+/m0/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07160 InChIKey QRPFCCJPSQOMPY-WNZSEHGDSA-I Marvin 26.1 7 2026-09-18 -C07163 SMILE CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-18 -C07163 InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-18 -C07163 InChIKey USSIQXCVUWKGNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07164 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 -C07164 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-18 -C07164 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C07165 SMILE [O-]P([O-])(=O)OCC(Cl)(Cl)Cl C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-18 -C07165 InChI InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2 C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-18 -C07165 InChIKey YYQRGCZGSFRBAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07166 SMILE [NH3+]CCNCCNCC[NH3+] C6H20N4 2 Marvin 26.1 7 2026-09-18 -C07166 InChI InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2 C6H20N4 2 Marvin 26.1 7 2026-09-18 -C07166 InChIKey VILCJCGEZXAXTO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07168 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-18 -C07168 InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-18 -C07168 InChIKey ZEWQUBUPAILYHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07171 SMILE OC(CC[NH+]1CCCCC1)(C1CCCCC1)c1ccccc1 C20H32NO 1 Marvin 26.1 7 2026-09-18 -C07171 InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1 C20H32NO 1 Marvin 26.1 7 2026-09-18 -C07171 InChIKey HWHLPVGTWGOCJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07172 SMILE CC(CN1c2ccccc2Sc2ccccc12)C[NH+](C)C C18H23N2S 1 Marvin 26.1 7 2026-09-18 -C07172 InChI InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1 C18H23N2S 1 Marvin 26.1 7 2026-09-18 -C07172 InChIKey ZZHLYYDVIOPZBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07174 SMILE O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 C22H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07174 InChI InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1 C22H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07174 InChIKey CHQOEHPMXSHGCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07175 SMILE C[NH+]1CCC(CN2c3ccccc3Sc3ccccc23)C1 C18H21N2S 1 Marvin 26.1 7 2026-09-18 -C07175 InChI InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1 C18H21N2S 1 Marvin 26.1 7 2026-09-18 -C07175 InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07177 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 -C07177 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 -C07177 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-18 -C07178 SMILE COc1cc(cc(OC)c1OC)C(O)=NCc1ccc(OCC[NH+](C)C)cc1 C21H29N2O5 1 Marvin 26.1 7 2026-09-18 -C07178 InChI InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/p+1 C21H29N2O5 1 Marvin 26.1 7 2026-09-18 -C07178 InChIKey FEZBIKUBAYAZIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07180 SMILE C[NH+](C)CCN(Cc1ccccc1)c1ccccn1 C16H22N3 1 Marvin 26.1 7 2026-09-18 -C07180 InChI InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1 C16H22N3 1 Marvin 26.1 7 2026-09-18 -C07180 InChIKey UFLGIAIHIAPJJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07182 SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-18 -C07182 InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-18 -C07182 InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07184 SMILE [Cl-].CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C13H21ClN6O4 0 Marvin 26.1 7 2026-09-18 -C07184 InChI InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1 C13H21ClN6O4 0 Marvin 26.1 7 2026-09-18 -C07184 InChIKey ZCDDBUOENGJMLV-QRPNPIFTSA-N Marvin 26.1 7 2026-09-18 -C07185 SMILE CCCC(CCC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 -C07185 InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 -C07185 InChIKey NIJJYAXOARWZEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07187 SMILE COc1ccc(cc1)C(C[NH+](C)C)C1(O)CCCCC1 C17H28NO2 1 Marvin 26.1 7 2026-09-18 -C07187 InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1 C17H28NO2 1 Marvin 26.1 7 2026-09-18 -C07187 InChIKey PNVNVHUZROJLTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07188 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC C27H39N2O4 1 Marvin 26.1 7 2026-09-18 -C07188 InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1 C27H39N2O4 1 Marvin 26.1 7 2026-09-18 -C07188 InChIKey SGTNSNPWRIOYBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07189 SMILE OCC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C07189 InChI InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C07189 InChIKey ZWVHTXAYIKBMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07190 SMILE Cn1cc[nH+]c1[S-] C4H6N2S 0 Marvin 26.1 7 2026-09-18 -C07190 InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) C4H6N2S 0 Marvin 26.1 7 2026-09-18 -C07190 InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07192 SMILE COc1ccc2Sc3ccccc3N(C[C@H](C)C[NH+](C)C)c2c1 C19H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07192 InChI InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m1/s1 C19H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07192 InChIKey VRQVVMDWGGWHTJ-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -C07194 SMILE CC([NH3+])(Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 -C07194 InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 -C07194 InChIKey CJCSPKMFHVPWAR-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -C07195 SMILE O.Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C10H16N5O5 1 Marvin 26.1 7 2026-09-18 -C07195 InChI InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/p+1/t4-,6-,7+,10-;/m1./s1 C10H16N5O5 1 Marvin 26.1 7 2026-09-18 -C07195 InChIKey ZTHWFVSEMLMLKT-CAMOTBBTSA-O Marvin 26.1 7 2026-09-18 -C07196 SMILE COC(=O)C(C1CCCC[NH2+]1)c1ccccc1 C14H20NO2 1 Marvin 26.1 7 2026-09-18 -C07196 InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1 C14H20NO2 1 Marvin 26.1 7 2026-09-18 -C07196 InChIKey DUGOZIWVEXMGBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07198 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C20H30O2 0 Marvin 26.1 7 2026-09-18 -C07198 InChI InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -C07198 InChIKey GCKMFJBGXUYNAG-HLXURNFRSA-N Marvin 26.1 7 2026-09-18 -C07199 SMILE CC[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 C21H26N3O2 -1 Marvin 26.1 7 2026-09-18 -C07199 InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p-1/t14-,15+,19-/m1/s1 C21H26N3O2 -1 Marvin 26.1 7 2026-09-18 -C07199 InChIKey KPJZHOPZRAFDTN-ZRGWGRIASA-M Marvin 26.1 7 2026-09-18 -C07201 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-18 -C07201 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-18 -C07201 InChIKey JXLYSJRDGCGARV-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 -C07202 SMILE COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C15H26NO3 1 Marvin 26.1 7 2026-09-18 -C07202 InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1 C15H26NO3 1 Marvin 26.1 7 2026-09-18 -C07202 InChIKey IUBSYMUCCVWXPE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07203 SMILE Cc1ncc(n1CCO)[N+]([O-])=O C6H9N3O3 0 Marvin 26.1 7 2026-09-18 -C07203 InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 C6H9N3O3 0 Marvin 26.1 7 2026-09-18 -C07203 InChIKey VAOCPAMSLUNLGC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07204 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -C07204 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -C07204 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 -C07205 SMILE CC(C)(C(=O)c1cccnc1)c1cccnc1 C14H14N2O 0 Marvin 26.1 7 2026-09-18 -C07205 InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 C14H14N2O 0 Marvin 26.1 7 2026-09-18 -C07205 InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07206 SMILE COc1cc(ccc1Cc1cn(C)c2ccc(cc12)[NH+]=C([O-])OC1CCCC1)C(O)=NS(=O)(=O)c1ccccc1C C31H33N3O6S 0 Marvin 26.1 7 2026-09-18 -C07206 InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) C31H33N3O6S 0 Marvin 26.1 7 2026-09-18 -C07206 InChIKey YEEZWCHGZNKEEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07207 SMILE OC[C@@H]1CC[C@@H](O1)N1C=CC(=N)N=C1[O-] C9H12N3O3 -1 Marvin 26.1 7 2026-09-18 -C07207 InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p-1/t6-,8+/m0/s1 C9H12N3O3 -1 Marvin 26.1 7 2026-09-18 -C07207 InChIKey WREGKURFCTUGRC-POYBYMJQSA-M Marvin 26.1 7 2026-09-18 -C07208 SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-18 -C07208 InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 -C07208 InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07209 SMILE Cc1cccc(C=O)c1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C07209 InChI InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 -C07209 InChIKey OVWYEQOVUDKZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07210 SMILE CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)N=C1[O-] C10H12N5O4 -1 Marvin 26.1 7 2026-09-18 -C07210 InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/p-1/t6-,7+,8+/m0/s1 C10H12N5O4 -1 Marvin 26.1 7 2026-09-18 -C07210 InChIKey HBOMLICNUCNMMY-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 -C07211 SMILE Cc1cccc(c1)C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 -C07211 InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 -C07211 InChIKey GPSDUZXPYCFOSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07212 SMILE Cc1ccccc1C C8H10 0 Marvin 26.1 7 2026-09-18 -C07212 InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 -C07212 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07213 SMILE Cc1ccccc1CO C8H10O 0 Marvin 26.1 7 2026-09-18 -C07213 InChI InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -C07213 InChIKey XPNGNIFUDRPBFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07214 SMILE Cc1ccccc1C=O C8H8O 0 Marvin 26.1 7 2026-09-18 -C07214 InChI InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-18 -C07214 InChIKey BTFQKIATRPGRBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07215 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 -C07215 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 -C07215 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07216 SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C07216 InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -C07216 InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07218 SMILE C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC([O-])=N3)cc12 C16H21N3O2 0 Marvin 26.1 7 2026-09-18 -C07218 InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 C16H21N3O2 0 Marvin 26.1 7 2026-09-18 -C07218 InChIKey ULSDMUVEXKOYBU-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C07219 SMILE CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1 C19H21N3O 0 Marvin 26.1 7 2026-09-18 -C07219 InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 C19H21N3O 0 Marvin 26.1 7 2026-09-18 -C07219 InChIKey ZAFYATHCZYHLPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07220 SMILE CC([NH3+])COc1c(C)cccc1C C11H18NO 1 Marvin 26.1 7 2026-09-18 -C07220 InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1 C11H18NO 1 Marvin 26.1 7 2026-09-18 -C07220 InChIKey VLPIATFUUWWMKC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07221 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 -C07221 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 -C07221 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-18 -C07222 SMILE COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C C29H39FN3O3 1 Marvin 26.1 7 2026-09-18 -C07222 InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1 C29H39FN3O3 1 Marvin 26.1 7 2026-09-18 -C07222 InChIKey HBNPJJILLOYFJU-VMPREFPWSA-O Marvin 26.1 7 2026-09-18 -C07224 SMILE Cc1nc(O)c(cc1-c1ccncc1)C#N C12H9N3O 0 Marvin 26.1 7 2026-09-18 -C07224 InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) C12H9N3O 0 Marvin 26.1 7 2026-09-18 -C07224 InChIKey PZRHRDRVRGEVNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07225 SMILE CN(C)c1ccc(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -C07225 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -C07225 InChIKey DYKFCLLONBREIL-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 -C07228 SMILE Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 C28H28NO4S 1 Marvin 26.1 7 2026-09-18 -C07228 InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1 C28H28NO4S 1 Marvin 26.1 7 2026-09-18 -C07228 InChIKey GZUITABIAKMVPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07230 SMILE CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 C16H24N2O2 0 Marvin 26.1 7 2026-09-18 -C07230 InChI InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 C16H24N2O2 0 Marvin 26.1 7 2026-09-18 -C07230 InChIKey KLPWJLBORRMFGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07231 SMILE CO[C@]1(N=C([O-])C(C([O-])=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C20H17N6O9S -3 Marvin 26.1 7 2026-09-18 -C07231 InChI InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-3/t12?,18-,20+/m1/s1 C20H17N6O9S -3 Marvin 26.1 7 2026-09-18 -C07231 InChIKey JWCSIUVGFCSJCK-CAVRMKNVSA-K Marvin 26.1 7 2026-09-18 -C07235 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 -C07235 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 -C07235 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-18 -C07236 SMILE CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22N 1 Marvin 26.1 7 2026-09-18 -C07236 InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-18 -C07236 InChIKey UBCHPRBFMUDMNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07239 SMILE C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C07239 InChI InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C07239 InChIKey IOVGROKTTNBUGK-SJCJKPOMSA-O Marvin 26.1 7 2026-09-18 -C07240 SMILE CC(C)[C@H]([NH+]=C([O-])N(C)Cc1csc(n1)C(C)C)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])OCc1cncs1)Cc1ccccc1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 -C07240 InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 -C07240 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-18 -C07241 SMILE OCc1cc(ccc1O)C(O)C[NH2+]CCCCCCOCCCCc1ccccc1 C25H38NO4 1 Marvin 26.1 7 2026-09-18 -C07241 InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1 C25H38NO4 1 Marvin 26.1 7 2026-09-18 -C07241 InChIKey GIIZNNXWQWCKIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07245 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-18 -C07245 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-18 -C07245 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -C07246 SMILE C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 C17H18Cl2N 1 Marvin 26.1 7 2026-09-18 -C07246 InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1 C17H18Cl2N 1 Marvin 26.1 7 2026-09-18 -C07246 InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-O Marvin 26.1 7 2026-09-18 -C07247 SMILE CC(C)CC([NH+](C)C)C1(CCC1)c1ccc(Cl)cc1 C17H27ClN 1 Marvin 26.1 7 2026-09-18 -C07247 InChI InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1 C17H27ClN 1 Marvin 26.1 7 2026-09-18 -C07247 InChIKey UNAANXDKBXWMLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07250 SMILE CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2O5S -1 Marvin 26.1 7 2026-09-18 -C07250 InChI InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1 C21H21N2O5S -1 Marvin 26.1 7 2026-09-18 -C07250 InChIKey GPXLMGHLHQJAGZ-JTDSTZFVSA-M Marvin 26.1 7 2026-09-18 -C07251 SMILE O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CCC1)c45 C21H28NO4 1 Marvin 26.1 7 2026-09-18 -C07251 InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 -C07251 InChIKey NETZHAKZCGBWSS-CEDHKZHLSA-O Marvin 26.1 7 2026-09-18 -C07252 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C07252 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C07252 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-18 -C07253 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-18 -C07253 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -C07253 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-18 -C07254 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 -C07254 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -C07254 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 -C07255 SMILE CCCc1c2OC(=CC(=O)c2cc2C(=O)C=C(N(CC)c12)C([O-])=O)C([O-])=O C19H15NO7 -2 Marvin 26.1 7 2026-09-18 -C07255 InChI InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2 C19H15NO7 -2 Marvin 26.1 7 2026-09-18 -C07255 InChIKey RQTOOFIXOKYGAN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07256 SMILE CCC1=NN(CCC[NH+]2CCN(CC2)c2cccc(Cl)c2)C(=O)N1CCOc1ccccc1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-18 -C07256 InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-18 -C07256 InChIKey VRBKIVRKKCLPHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07257 SMILE Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C32H45N3O4S 0 Marvin 26.1 7 2026-09-18 -C07257 InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 C32H45N3O4S 0 Marvin 26.1 7 2026-09-18 -C07257 InChIKey QAGYKUNXZHXKMR-HKWSIXNMSA-N Marvin 26.1 7 2026-09-18 -C07258 SMILE CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C12H19N2O2 1 Marvin 26.1 7 2026-09-18 -C07258 InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-18 -C07258 InChIKey ALWKGYPQUAPLQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07259 SMILE CCCc1nn(C)c2c1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1 C22H30N6O4S 0 Marvin 26.1 7 2026-09-18 -C07259 InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) C22H30N6O4S 0 Marvin 26.1 7 2026-09-18 -C07259 InChIKey BNRNXUUZRGQAQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07261 SMILE C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C C8H24O2Si3 0 Marvin 26.1 7 2026-09-18 -C07261 InChI InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 C8H24O2Si3 0 Marvin 26.1 7 2026-09-18 -C07261 InChIKey CXQXSVUQTKDNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07263 SMILE Cc1ccnc2N(C3CC3)c3ncccc3C([O-])=[NH+]c12 C15H14N4O 0 Marvin 26.1 7 2026-09-18 -C07263 InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-18 -C07263 InChIKey NQDJXKOVJZTUJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07264 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC[NH+](C)Cc1ccccc1 C26H30N3O6 1 Marvin 26.1 7 2026-09-18 -C07264 InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/p+1 C26H30N3O6 1 Marvin 26.1 7 2026-09-18 -C07264 InChIKey ZBBHBTPTTSWHBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07266 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC C17H18N2O6 0 Marvin 26.1 7 2026-09-18 -C07266 InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 C17H18N2O6 0 Marvin 26.1 7 2026-09-18 -C07266 InChIKey HYIMSNHJOBLJNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07267 SMILE COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C C21H26N2O7 0 Marvin 26.1 7 2026-09-18 -C07267 InChI InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 C21H26N2O7 0 Marvin 26.1 7 2026-09-18 -C07267 InChIKey UIAGMCDKSXEBJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07268 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)[N+]([O-])=O C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 -C07268 InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/p-1/b9-3+ C8H5N4O5 -1 Marvin 26.1 7 2026-09-18 -C07268 InChIKey NXFQHRVNIOXGAQ-YCRREMRBSA-M Marvin 26.1 7 2026-09-18 -C07269 SMILE [FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H2FeN6O 0 Marvin 26.1 7 2026-09-18 -C07269 InChI InChI=1S/5CN.Fe.HNO.H/c5*1-2;;1-2;/h;;;;;;1H; C5H2FeN6O 0 Marvin 26.1 7 2026-09-18 -C07269 InChIKey PEYRVJJXURMMNJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07270 SMILE CN\C(NCCSCc1csc(C[NH+](C)C)n1)=C/[N+]([O-])=O C12H22N5O2S2 1 Marvin 26.1 7 2026-09-18 -C07270 InChI InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+1/b11-6+ C12H22N5O2S2 1 Marvin 26.1 7 2026-09-18 -C07270 InChIKey SGXXNSQHWDMGGP-IZZDOVSWSA-O Marvin 26.1 7 2026-09-18 -C07271 SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C07271 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C07271 InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-18 -C07272 SMILE [O-]C1=NC(=O)C=C1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 -C07272 InChI InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/p-1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 -C07272 InChIKey PEEHTFAAVSWFBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07273 SMILE [O-]C1=NC(=O)CC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 -C07273 InChI InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-18 -C07273 InChIKey KZNICNPSHKQLFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07274 SMILE C[NH2+]CCC=C1c2ccccc2CCc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-18 -C07274 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-18 -C07274 InChIKey PHVGLTMQBUFIQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07275 SMILE [O-]C1=NC(=O)CCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -C07275 InChI InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -C07275 InChIKey KNCYXPMJDCCGSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07276 SMILE CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C07276 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C07276 InChIKey WKZWTZTZWGWEGE-UTLUCORTSA-N Marvin 26.1 7 2026-09-18 -C07277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C07277 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C07277 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 -C07278 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C07278 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C07278 InChIKey HMQPEDMEOBLSQB-UITYFYQISA-M Marvin 26.1 7 2026-09-18 -C07279 SMILE [NH3+]CC[As](O)([O-])=O C2H8AsNO3 0 Marvin 26.1 7 2026-09-18 -C07279 InChI InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7) C2H8AsNO3 0 Marvin 26.1 7 2026-09-18 -C07279 InChIKey BWJNQNUSFBJWOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07280 SMILE [O-]C1=NC(=S)SC1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-18 -C07280 InChI InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/p-1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-18 -C07280 InChIKey KIWUVOGUEXMXSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07281 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C07282 SMILE [NH3+]CCCC[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C11H24N4O2 2 Marvin 26.1 7 2026-09-18 -C07285 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -C07285 InChI InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -C07285 InChIKey CKIPPJHUIHDREQ-TUJAQXOJSA-N Marvin 26.1 7 2026-09-18 -C07287 SMILE CC(C)=CCCC(C)=O C8H14O 0 Marvin 26.1 7 2026-09-18 -C07287 InChI InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 C8H14O 0 Marvin 26.1 7 2026-09-18 -C07287 InChIKey UHEPJGULSIKKTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07288 SMILE CC(O)CCC=C(C)C C8H16O 0 Marvin 26.1 7 2026-09-18 -C07288 InChI InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 C8H16O 0 Marvin 26.1 7 2026-09-18 -C07288 InChIKey OHEFFKYYKJVVOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07289 SMILE CCCCCC#CC\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C07289 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C07289 InChIKey SAOSKFBYQJLQOS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -C07290 SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-18 -C07290 InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 -C07290 InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07294 SMILE C[As](O)([O-])=O CH4AsO3 -1 Marvin 26.1 7 2026-09-18 -C07294 InChI InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 CH4AsO3 -1 Marvin 26.1 7 2026-09-18 -C07294 InChIKey QYPPRTNMGCREIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07295 SMILE C[As](O)O CH5AsO2 0 Marvin 26.1 7 2026-09-18 -C07295 InChI 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CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07297 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C07297 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 -C07301 SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C07301 InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C07301 InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -C07302 SMILE COc1ccc(cc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C07302 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t17?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C07302 InChIKey QSLKARMQBYYEDQ-SOHGBHMBSA-I Marvin 26.1 7 2026-09-18 -C07303 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C07303 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C07303 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 -C07304 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -C07304 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -C07304 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 -C07306 SMILE CC(O)C(CO)N=C([O-])C1CSSCC(N=C([O-])C([NH3+])Cc2ccccc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(Cc2c[nH]c3ccccc23)C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)O)C([O-])=N1 C49H61N10O10S2 -5 Marvin 26.1 7 2026-09-18 -C07306 InChI InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/p-5 C49H61N10O10S2 -5 Marvin 26.1 7 2026-09-18 -C07306 InChIKey DEQANNDTNATYII-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C07307 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -C07307 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -C07307 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 -C07308 SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 -C07308 InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 -C07308 InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07309 SMILE CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-18 -C07309 InChI InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-18 -C07309 InChIKey ZBMZVLHSJCTVON-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07310 SMILE CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12 C24H32O4S 0 Marvin 26.1 7 2026-09-18 -C07310 InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 C24H32O4S 0 Marvin 26.1 7 2026-09-18 -C07310 InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N Marvin 26.1 7 2026-09-18 -C07311 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C C21H32N2O 0 Marvin 26.1 7 2026-09-18 -C07311 InChI InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32N2O 0 Marvin 26.1 7 2026-09-18 -C07311 InChIKey LKAJKIOFIWVMDJ-IYRCEVNGSA-N Marvin 26.1 7 2026-09-18 -C07312 SMILE CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)N=C1[O-] C10H11N2O4 -1 Marvin 26.1 7 2026-09-18 -C07312 InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H11N2O4 -1 Marvin 26.1 7 2026-09-18 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2026-09-18 -C07375 InChI InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 -C07375 InChIKey MFDFERRIHVXMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07376 SMILE [Cl-].CNNCc1ccc(cc1)C(=O)NC(C)C C12H19ClN3O -1 Marvin 26.1 7 2026-09-18 -C07376 InChI InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H/p-1 C12H19ClN3O -1 Marvin 26.1 7 2026-09-18 -C07376 InChIKey DERJYEZSLHIUKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07378 SMILE OC(CC[NH+]1CCCC1)(C1CCCCC1)c1ccccc1 C19H30NO 1 Marvin 26.1 7 2026-09-18 -C07378 InChI InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1 C19H30NO 1 Marvin 26.1 7 2026-09-18 -C07378 InChIKey WYDUSKDSKCASEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07379 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccccc12 C17H21N2S 1 Marvin 26.1 7 2026-09-18 -C07379 InChI InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-18 -C07379 InChIKey ZGUGWUXLJSTTMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07381 SMILE CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 C21H28NO3 1 Marvin 26.1 7 2026-09-18 -C07381 InChI InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1 C21H28NO3 1 Marvin 26.1 7 2026-09-18 -C07381 InChIKey JWHAUXFOSRPERK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07383 SMILE CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-18 -C07383 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-18 -C07383 InChIKey KCLANYCVBBTKTO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07384 SMILE [Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25ClN2OS 0 Marvin 26.1 7 2026-09-18 -C07384 InChI InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H C20H25ClN2OS 0 Marvin 26.1 7 2026-09-18 -C07384 InChIKey UGVNGSMLNPWNNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07389 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C34H29N2O6S -1 Marvin 26.1 7 2026-09-18 -C07389 InChI InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/p-1/b;6-5+ C34H29N2O6S -1 Marvin 26.1 7 2026-09-18 -C07389 InChIKey AQXXZDYPVDOQEE-MXDQRGINSA-M Marvin 26.1 7 2026-09-18 -C07391 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 -C07391 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 -C07391 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07393 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)\C(C[C@]4(C)[C@H]3CC[C@]12C)=C/O C21H32O3 0 Marvin 26.1 7 2026-09-18 -C07393 InChI InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C07393 InChIKey ICMWWNHDUZJFDW-DHODBPELSA-N Marvin 26.1 7 2026-09-18 -C07394 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 -C07394 InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 -C07394 InChIKey RCINICONZNJXQF-VAZQATRQSA-N Marvin 26.1 7 2026-09-18 -C07395 SMILE [NH3+]CCC(O)(P(O)([O-])=O)P(O)([O-])=O C3H10NO7P2 -1 Marvin 26.1 7 2026-09-18 -C07395 InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-1 C3H10NO7P2 -1 Marvin 26.1 7 2026-09-18 -C07395 InChIKey WRUUGTRCQOWXEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07397 SMILE OCCOCC[NH+]1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 C21H26N3O2S 1 Marvin 26.1 7 2026-09-18 -C07397 InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/p+1 C21H26N3O2S 1 Marvin 26.1 7 2026-09-18 -C07397 InChIKey URKOMYMAXPYINW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07398 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C([O-])=O C25H29N2O5 -1 Marvin 26.1 7 2026-09-18 -C07398 InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21-,22-/m0/s1 C25H29N2O5 -1 Marvin 26.1 7 2026-09-18 -C07398 InChIKey JSDRRTOADPPCHY-HSQYWUDLSA-M Marvin 26.1 7 2026-09-18 -C07400 SMILE CN1C=CC=CC1=CN=O C7H8N2O 0 Marvin 26.1 7 2026-09-18 -C07400 InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3 C7H8N2O 0 Marvin 26.1 7 2026-09-18 -C07400 InChIKey JBKPUQTUERUYQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07401 SMILE CC[NH+](CC)CCNC(=O)c1ccc(N)cc1 C13H22N3O 1 Marvin 26.1 7 2026-09-18 -C07401 InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1 C13H22N3O 1 Marvin 26.1 7 2026-09-18 -C07401 InChIKey REQCZEXYDRLIBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07402 SMILE CNNCc1ccc(cc1)C(=O)NC(C)C C12H19N3O 0 Marvin 26.1 7 2026-09-18 -C07402 InChI InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) C12H19N3O 0 Marvin 26.1 7 2026-09-18 -C07402 InChIKey CPTBDICYNRMXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07403 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-18 -C07403 InChI InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-18 -C07403 InChIKey WIKYUJGCLQQFNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07404 SMILE CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C C17H21N2S 1 Marvin 26.1 7 2026-09-18 -C07404 InChI InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-18 -C07404 InChIKey PWWVAXIEGOYWEE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07405 SMILE CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07405 InChI InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 -C07405 InChIKey UVOIBTBFPOZKGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07406 SMILE CCC(=O)OC(Cc1ccccc1)([C@H](C)C[NH+](C)C)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 -C07406 InChI InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 -C07406 InChIKey XLMALTXPSGQGBX-GCJKJVERSA-O Marvin 26.1 7 2026-09-18 -C07407 SMILE CC(C)[NH2+]CC(O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C07407 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C07407 InChIKey AQHHHDLHHXJYJD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07408 SMILE C[NH2+]CCCC1c2ccccc2C=Cc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-18 -C07408 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-18 -C07408 InChIKey BWPIARFWQZKAIA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07409 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1 C11H15N2S 1 Marvin 26.1 7 2026-09-18 -C07409 InChI InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/p+1/b6-5+ C11H15N2S 1 Marvin 26.1 7 2026-09-18 -C07409 InChIKey YSAUAVHXTIETRK-AATRIKPKSA-O Marvin 26.1 7 2026-09-18 -C07410 SMILE CN(C)C(=O)Oc1ccc[n+](C)c1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C07410 InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-18 -C07410 InChIKey RVOLLAQWKVFTGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07411 SMILE CCC1(C)OC(=O)N(C)C1=O C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C07411 InChI InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3 C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C07411 InChIKey VQASKUSHBVDKGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07412 SMILE CN(C)c1ccc2[n+](C)c(C=Cc3cc(C)n(c3C)-c3ccccc3)ccc2c1 C26H28N3 1 Marvin 26.1 7 2026-09-18 -C07412 InChI InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1 C26H28N3 1 Marvin 26.1 7 2026-09-18 -C07412 InChIKey QMHSXPLYMTVAMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07413 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-18 -C07413 InChI InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-18 -C07413 InChIKey MKPDWECBUAZOHP-AFYJWTTESA-N Marvin 26.1 7 2026-09-18 -C07414 SMILE C[NH+](CC#C)Cc1ccccc1 C11H14N 1 Marvin 26.1 7 2026-09-18 -C07414 InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1 C11H14N 1 Marvin 26.1 7 2026-09-18 -C07414 InChIKey DPWPWRLQFGFJFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07415 SMILE Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2OCOc2c1 C19H21FNO3 1 Marvin 26.1 7 2026-09-18 -C07415 InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1 C19H21FNO3 1 Marvin 26.1 7 2026-09-18 -C07415 InChIKey AHOUBRCZNHFOSL-YOEHRIQHSA-O Marvin 26.1 7 2026-09-18 -C07416 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1 C18H30NO2 1 Marvin 26.1 7 2026-09-18 -C07416 InChI InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1 C18H30NO2 1 Marvin 26.1 7 2026-09-18 -C07416 InChIKey KQXKVJAGOJTNJS-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -C07417 SMILE OCC(CO)CCn1cnc2c1NC(=[NH2+])N=C2[O-] C10H15N5O3 0 Marvin 26.1 7 2026-09-18 -C07417 InChI InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) C10H15N5O3 0 Marvin 26.1 7 2026-09-18 -C07417 InChIKey JNTOCHDNEULJHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07418 SMILE CC(C)(S)[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -C07418 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -C07418 InChIKey VVNCNSJFMMFHPL-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C07420 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 -C07420 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 -C07420 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07421 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC=C(C)C C19H28NO 1 Marvin 26.1 7 2026-09-18 -C07421 InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1 C19H28NO 1 Marvin 26.1 7 2026-09-18 -C07421 InChIKey VOKSWYLNZZRQPF-GDIGMMSISA-O Marvin 26.1 7 2026-09-18 -C07422 SMILE CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07422 InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07422 InChIKey WEXRUCMBJFQVBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07423 SMILE [Na+].CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2NaO3 0 Marvin 26.1 7 2026-09-18 -C07423 InChI InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 C11H17N2NaO3 0 Marvin 26.1 7 2026-09-18 -C07423 InChIKey QGMRQYFBGABWDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07424 SMILE CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -C07424 InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -C07424 InChIKey BYPFEZZEUUWMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07425 SMILE CCC[NH+]1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C19H27N2S 1 Marvin 26.1 7 2026-09-18 -C07425 InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1 C19H27N2S 1 Marvin 26.1 7 2026-09-18 -C07425 InChIKey YEHCICAEULNIGD-MZMPZRCHSA-O Marvin 26.1 7 2026-09-18 -C07427 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-18 -C07427 InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2/p+1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-18 -C07427 InChIKey RGCVKNLCSQQDEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07428 SMILE [O-]C(=N)N=C([O-])Cc1ccccc1 C9H8N2O2 -2 Marvin 26.1 7 2026-09-18 -C07428 InChI InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)/p-2 C9H8N2O2 -2 Marvin 26.1 7 2026-09-18 -C07428 InChIKey XPFRXWCVYUEORT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07429 SMILE NC1=C(C=CC(=[NH2+])N1)\N=N\c1ccccc1 C11H12N5 1 Marvin 26.1 7 2026-09-18 -C07429 InChI InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+ C11H12N5 1 Marvin 26.1 7 2026-09-18 -C07429 InChIKey QPFYXYFORQJZEC-FOCLMDBBSA-O Marvin 26.1 7 2026-09-18 -C07430 SMILE NNCCc1ccccc1 C8H12N2 0 Marvin 26.1 7 2026-09-18 -C07430 InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 C8H12N2 0 Marvin 26.1 7 2026-09-18 -C07430 InChIKey RMUCZJUITONUFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07431 SMILE [O-]S([O-])(=O)=O.NNCCc1ccccc1 C8H12N2O4S -2 Marvin 26.1 7 2026-09-18 -C07431 InChI InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)/p-2 C8H12N2O4S -2 Marvin 26.1 7 2026-09-18 -C07431 InChIKey RXBKMJIPNDOHFR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07432 SMILE CC1[NH2+]CCOC1c1ccccc1 C11H16NO 1 Marvin 26.1 7 2026-09-18 -C07432 InChI InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1 C11H16NO 1 Marvin 26.1 7 2026-09-18 -C07432 InChIKey OOBHFESNSZDWIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07433 SMILE [Cl-].CC1[NH2+]CCOC1c1ccccc1 C11H16ClNO 0 Marvin 26.1 7 2026-09-18 -C07433 InChI InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H C11H16ClNO 0 Marvin 26.1 7 2026-09-18 -C07433 InChIKey VJNXVAVKCZJOFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07434 SMILE CCC1(C([O-])=NC(=O)[NH+]=C1[O-])c1ccccc1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C07434 InChI InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C07434 InChIKey DDBREPKUVSBGFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07435 SMILE CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23ClNO 1 Marvin 26.1 7 2026-09-18 -C07435 InChI InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 C18H23ClNO 1 Marvin 26.1 7 2026-09-18 -C07435 InChIKey QZVCTJOXCFMACW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07436 SMILE [Cl-].CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23Cl2NO 0 Marvin 26.1 7 2026-09-18 -C07436 InChI InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H C18H23Cl2NO 0 Marvin 26.1 7 2026-09-18 -C07436 InChIKey VBCPVIWPDJVHAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07437 SMILE CN1C(=O)CC(C1=O)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C07437 InChI InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C07437 InChIKey WLWFNJKHKGIJNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07438 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 -C07438 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 -C07438 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07440 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C07440 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C07440 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07441 SMILE C[NH2+]C[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07441 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07441 InChIKey SONNWYBIRXJNDC-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C07443 SMILE [O-]C1=[NH+]C(C([O-])=N1)(c1ccccc1)c1ccccc1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-18 -C07443 InChI InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/p-1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-18 -C07443 InChIKey CXOFVDLJLONNDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07445 SMILE CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12 C14H21N2O2 1 Marvin 26.1 7 2026-09-18 -C07445 InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1 C14H21N2O2 1 Marvin 26.1 7 2026-09-18 -C07445 InChIKey JZQKKSLKJUAGIC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07446 SMILE [O-]C(=O)c1ccncc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -C07446 InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -C07446 InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07447 SMILE CC([O-])=NN C2H5N2O -1 Marvin 26.1 7 2026-09-18 -C07447 InChI InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/p-1 C2H5N2O -1 Marvin 26.1 7 2026-09-18 -C07447 InChIKey OFLXLNCGODUUOT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07448 SMILE C[NH+]=C([S-])NCCCCc1c[nH+]c[nH]1 C9H17N4S 1 Marvin 26.1 7 2026-09-18 -C07448 InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)/p+1 C9H17N4S 1 Marvin 26.1 7 2026-09-18 -C07448 InChIKey HXRBAVXGYZUSED-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07449 SMILE C[NH+]=C([S-])NCCSCc1[nH]c[nH+]c1C C9H17N4S2 1 Marvin 26.1 7 2026-09-18 -C07449 InChI InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)/p+1 C9H17N4S2 1 Marvin 26.1 7 2026-09-18 -C07449 InChIKey FPBPLBWLMYGIQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07450 SMILE C[C@H](c1c[nH+]c[nH]1)c1cccc(C)c1C C13H17N2 1 Marvin 26.1 7 2026-09-18 -C07450 InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/p+1/t11-/m0/s1 C13H17N2 1 Marvin 26.1 7 2026-09-18 -C07450 InChIKey CUHVIMMYOGQXCV-NSHDSACASA-O Marvin 26.1 7 2026-09-18 -C07451 SMILE COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-18 -C07451 InChI InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/p+1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-18 -C07451 InChIKey WPNJAUFVNXKLIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07452 SMILE Clc1ccc2nsnc2c1NC1=[NH+]CCN1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-18 -C07452 InChI InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/p+1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-18 -C07452 InChIKey XFYDIVBRZNQMJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07453 SMILE C[NH2+]CCc1ccc(O)c(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07453 InChI InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -C07453 InChIKey NGKZFDYBISXGGS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07454 SMILE NC(=[NH2+])NCCc1c[nH+]c[nH]1 C6H13N5 2 Marvin 26.1 7 2026-09-18 -C07454 InChI InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)/p+2 C6H13N5 2 Marvin 26.1 7 2026-09-18 -C07454 InChIKey SDMTWUOOTPJPAH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07455 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-18 -C07455 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-18 -C07455 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07456 SMILE [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O C6H8N2O8 0 Marvin 26.1 7 2026-09-18 -C07456 InChI InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H8N2O8 0 Marvin 26.1 7 2026-09-18 -C07456 InChIKey MOYKHGMNXAOIAT-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 -C07457 SMILE CC(C)CCON=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C07457 InChI InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C07457 InChIKey OWFXIOWLTKNBAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07458 SMILE Nc1ccc(cc1)S(N)(=O)=O C6H8N2O2S 0 Marvin 26.1 7 2026-09-18 -C07458 InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) C6H8N2O2S 0 Marvin 26.1 7 2026-09-18 -C07458 InChIKey FDDDEECHVMSUSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07459 SMILE NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-18 -C07459 InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-18 -C07459 InChIKey GJQPMPFPNINLKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07460 SMILE Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07460 InChI InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07460 InChIKey IHJCXVZDYSXXFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07461 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07461 InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C07461 InChIKey JBMKAUGHUNFTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07463 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 -C07463 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 -C07463 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07464 SMILE [O-]C1=[NH+]c2ccccc2C(=O)N1CCN1CCC(CC1)C(=O)c1ccc(F)cc1 C22H22FN3O3 0 Marvin 26.1 7 2026-09-18 -C07464 InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) C22H22FN3O3 0 Marvin 26.1 7 2026-09-18 -C07464 InChIKey FPCCSQOGAWCVBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07465 SMILE CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-18 -C07465 InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/p-2/t25-,27+,28+,29+,30-/m1/s1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-18 -C07465 InChIKey UXIGZRQVLGFTOU-VQXQMPIVSA-L Marvin 26.1 7 2026-09-18 -C07466 SMILE COc1ccc(C[C@H](N=C([O-])CC(C)(C)[NH3+])C([O-])=N[C@@H](Cc2cnc[nH]2)C([O-])=N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-18 -C07466 InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p-2/t27-,28-,29-,30-,32+/m0/s1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-18 -C07466 InChIKey KQXVERRYBYGQJZ-WRPDIKACSA-L Marvin 26.1 7 2026-09-18 -C07467 SMILE CCCCc1[nH+]cc(\C=C(/Cc2cccs2)C([O-])=O)n1Cc1ccc(cc1)C([O-])=O C23H23N2O4S -1 Marvin 26.1 7 2026-09-18 -C07467 InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/p-1/b18-12+ C23H23N2O4S -1 Marvin 26.1 7 2026-09-18 -C07467 InChIKey OROAFUQRIXKEMV-LDADJPATSA-M Marvin 26.1 7 2026-09-18 -C07468 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H18N6O3 -2 Marvin 26.1 7 2026-09-18 -C07468 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2 C24H18N6O3 -2 Marvin 26.1 7 2026-09-18 -C07468 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07469 SMILE CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C25H27N6O -1 Marvin 26.1 7 2026-09-18 -C07469 InChI InChI=1S/C25H27N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3/q-1 C25H27N6O -1 Marvin 26.1 7 2026-09-18 -C07469 InChIKey YZTMOTXOTDTVTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07471 SMILE CC(C[N+](C)(C)C)OC(C)=O C8H18NO2 1 Marvin 26.1 7 2026-09-18 -C07471 InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 -C07471 InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07473 SMILE C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O C9H20NO2 1 Marvin 26.1 7 2026-09-18 -C07473 InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 C9H20NO2 1 Marvin 26.1 7 2026-09-18 -C07473 InChIKey UQOFGTXDASPNLL-XHNCKOQMSA-N Marvin 26.1 7 2026-09-18 -C07474 SMILE CC[C@H]1[C@@H](Cc2cncn2C)COC1=O C11H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07474 InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07474 InChIKey QCHFTSOMWOSFHM-WPRPVWTQSA-N Marvin 26.1 7 2026-09-18 -C07475 SMILE C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 C22H28NO2 1 Marvin 26.1 7 2026-09-18 -C07475 InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1 C22H28NO2 1 Marvin 26.1 7 2026-09-18 -C07475 InChIKey MXYUKLILVYORSK-HBMCJLEFSA-O Marvin 26.1 7 2026-09-18 -C07478 SMILE C\C(=C\C=C(\O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C07478 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C07478 InChIKey PQXOJASKFLIATD-VOERYJCWSA-L Marvin 26.1 7 2026-09-18 -C07479 SMILE CC(\C=C/C(=O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C07479 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C07479 InChIKey OQBDUIUEEGGDSS-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -C07480 SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -C07480 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -C07480 InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07481 SMILE CN1c2ncn(C)c2C(=O)N(C)C1=O C8H10N4O2 0 Marvin 26.1 7 2026-09-18 -C07481 InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C8H10N4O2 0 Marvin 26.1 7 2026-09-18 -C07481 InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07482 SMILE CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC([O-])=O)CC1)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-18 -C07482 InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-18 -C07482 InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-M Marvin 26.1 7 2026-09-18 -C07484 SMILE CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N C17H15N5O 0 Marvin 26.1 7 2026-09-18 -C07484 InChI InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 C17H15N5O 0 Marvin 26.1 7 2026-09-18 -C07484 InChIKey HUNXMJYCHXQEGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07485 SMILE O=C1CCCN1CC#CC[NH+]1CCCC1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 -C07485 InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 -C07485 InChIKey RSDOPYMFZBJHRL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07486 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2C(=NC1)c1ccccc1 C15H11ClN2O 0 Marvin 26.1 7 2026-09-18 -C07486 InChI InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) C15H11ClN2O 0 Marvin 26.1 7 2026-09-18 -C07486 InChIKey AKPLHCDWDRPJGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07487 SMILE [O-]C1=[NH+]c2ccc(cc2C(=NC1)c1ccccc1)[N+]([O-])=O C15H11N3O3 0 Marvin 26.1 7 2026-09-18 -C07487 InChI InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) C15H11N3O3 0 Marvin 26.1 7 2026-09-18 -C07487 InChIKey KJONHKAYOJNZEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07488 SMILE [I-].C[N+]1(C)CCN(CC1)c1ccccc1 C12H19IN2 0 Marvin 26.1 7 2026-09-18 -C07488 InChI InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 C12H19IN2 0 Marvin 26.1 7 2026-09-18 -C07488 InChIKey XFZJGFIKQCCLGK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07489 SMILE CCC1(CCC([O-])=NC1=O)c1ccccc1 C13H14NO2 -1 Marvin 26.1 7 2026-09-18 -C07489 InChI InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/p-1 C13H14NO2 -1 Marvin 26.1 7 2026-09-18 -C07489 InChIKey JMBQKKAJIKAWKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07490 SMILE OCC(Cl)(Cl)Cl C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 -C07490 InChI InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 C2H3Cl3O 0 Marvin 26.1 7 2026-09-18 -C07490 InChIKey KPWDGTGXUYRARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07491 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 -C07491 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 -C07491 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07492 SMILE [O-]C(=[NH2+])N1c2ccccc2CC(=O)c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C07492 InChI InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C07492 InChIKey CTRLABGOLIVAIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07493 SMILE OC1Cc2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O2 0 Marvin 26.1 7 2026-09-18 -C07493 InChI InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) C15H14N2O2 0 Marvin 26.1 7 2026-09-18 -C07493 InChIKey BMPDWHIDQYTSHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07494 SMILE CC(OP(C)(F)=O)C(C)(C)C C7H16FO2P 0 Marvin 26.1 7 2026-09-18 -C07494 InChI InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3 C7H16FO2P 0 Marvin 26.1 7 2026-09-18 -C07494 InChIKey GRXKLBBBQUKJJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07495 SMILE OC1C(O)c2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O3 0 Marvin 26.1 7 2026-09-18 -C07495 InChI InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) C15H14N2O3 0 Marvin 26.1 7 2026-09-18 -C07495 InChIKey PRGQOPPDPVELEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07496 SMILE [O-]C(=[NH2+])N1c2ccccc2C2OC2c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C07496 InChI InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C07496 InChIKey ZRWWEEVEIOGMMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07497 SMILE CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC C10H19O6PS2 0 Marvin 26.1 7 2026-09-18 -C07497 InChI InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 C10H19O6PS2 0 Marvin 26.1 7 2026-09-18 -C07497 InChIKey JXSJBGJIGXNWCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07498 SMILE CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC C10H19O7PS 0 Marvin 26.1 7 2026-09-18 -C07498 InChI InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 C10H19O7PS 0 Marvin 26.1 7 2026-09-18 -C07498 InChIKey WSORODGWGUUOBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07499 SMILE CCC(C([O-])=N)(C([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 -C07499 InChI InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 -C07499 InChIKey JFZHPFOXAAIUMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07500 SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C07500 InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C07500 InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07501 SMILE [O-]C(=N)OCC(COC([O-])=N)c1ccccc1 C11H12N2O4 -2 Marvin 26.1 7 2026-09-18 -C07501 InChI InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O4 -2 Marvin 26.1 7 2026-09-18 -C07501 InChIKey WKGXYQFOCVYPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07502 SMILE CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 C12H21NO8S 0 Marvin 26.1 7 2026-09-18 -C07502 InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 C12H21NO8S 0 Marvin 26.1 7 2026-09-18 -C07502 InChIKey KJADKKWYZYXHBB-XBWDGYHZSA-N Marvin 26.1 7 2026-09-18 -C07503 SMILE Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C([O-])=O)c1sccc1C C20H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C07503 InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 C20H25NO2S2 0 Marvin 26.1 7 2026-09-18 -C07503 InChIKey PBJUNZJWGZTSKL-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -C07504 SMILE NS(=O)(=O)Cc1noc2ccccc12 C8H8N2O3S 0 Marvin 26.1 7 2026-09-18 -C07504 InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) C8H8N2O3S 0 Marvin 26.1 7 2026-09-18 -C07504 InChIKey UBQNRHZMVUUOMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07505 SMILE CCC1(C)CC([O-])=NC1=O C7H10NO2 -1 Marvin 26.1 7 2026-09-18 -C07505 InChI InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/p-1 C7H10NO2 -1 Marvin 26.1 7 2026-09-18 -C07505 InChIKey HAPOVYFOVVWLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07506 SMILE CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30NO3 1 Marvin 26.1 7 2026-09-18 -C07506 InChI InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 -C07506 InChIKey VVWYOYDLCMFIEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07508 SMILE C[NH+]1CCN(CC(=O)N2c3ccccc3C([O-])=[NH+]c3cccnc23)CC1 C19H22N5O2 1 Marvin 26.1 7 2026-09-18 -C07508 InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1 C19H22N5O2 1 Marvin 26.1 7 2026-09-18 -C07508 InChIKey RMHMFHUVIITRHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07509 SMILE CC(=O)C(\C)=N\O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -C07509 InChI InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+ C4H7NO2 0 Marvin 26.1 7 2026-09-18 -C07509 InChIKey FSEUPUDHEBLWJY-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -C07510 SMILE C[N+](C)(C)CCCCCC[N+](C)(C)C C12H30N2 2 Marvin 26.1 7 2026-09-18 -C07510 InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2 C12H30N2 2 Marvin 26.1 7 2026-09-18 -C07510 InChIKey VZJFGSRCJCXDSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07511 SMILE C[NH2+]C1(C)C2CCC(C2)C1(C)C C11H22N 1 Marvin 26.1 7 2026-09-18 -C07511 InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1 C11H22N 1 Marvin 26.1 7 2026-09-18 -C07511 InChIKey IMYZQPCYWPFTAG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07512 SMILE CC[N+](CC)(CC)CC C8H20N 1 Marvin 26.1 7 2026-09-18 -C07512 InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 C8H20N 1 Marvin 26.1 7 2026-09-18 -C07512 InChIKey CBXCPBUEXACCNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07513 SMILE COc1ccc(OC)c(c1)C(O)C(C)[NH3+] C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07513 InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C07513 InChIKey WJAJPNHVVFWKKL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07514 SMILE CC([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 -C07514 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1 C9H14N 1 Marvin 26.1 7 2026-09-18 -C07514 InChIKey KWTSXDURSIMDCE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07515 SMILE FC(F)(F)C(Cl)Br C2HBrClF3 0 Marvin 26.1 7 2026-09-18 -C07515 InChI InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H C2HBrClF3 0 Marvin 26.1 7 2026-09-18 -C07515 InChIKey BCQZXOMGPXTTIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07516 SMILE FC(F)OC(F)(F)C(F)Cl C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 -C07516 InChI InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 -C07516 InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07517 SMILE COC(F)(F)C(Cl)Cl C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-18 -C07517 InChI InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-18 -C07517 InChIKey RFKMCNOHBTXSMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07518 SMILE FC(F)OC(Cl)C(F)(F)F C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 -C07518 InChI InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-18 -C07518 InChIKey PIWKPBJCKXDKJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07519 SMILE FC(F)OC(F)C(F)(F)F C3H2F6O 0 Marvin 26.1 7 2026-09-18 -C07519 InChI InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2F6O 0 Marvin 26.1 7 2026-09-18 -C07519 InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07520 SMILE FCOC(C(F)(F)F)C(F)(F)F C4H3F7O 0 Marvin 26.1 7 2026-09-18 -C07520 InChI InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 C4H3F7O 0 Marvin 26.1 7 2026-09-18 -C07520 InChIKey DFEYYRMXOJXZRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07521 SMILE CCCC(C)C1(CC)C([O-])=NC(=S)[NH+]=C1[O-] C11H17N2O2S -1 Marvin 26.1 7 2026-09-18 -C07521 InChI InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O2S -1 Marvin 26.1 7 2026-09-18 -C07521 InChIKey IUJDSEJGGMCXSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07522 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07522 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07522 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -C07523 SMILE CC(C)c1cccc(C(C)C)c1O C12H18O 0 Marvin 26.1 7 2026-09-18 -C07523 InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 C12H18O 0 Marvin 26.1 7 2026-09-18 -C07523 InChIKey OLBCVFGFOZPWHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07524 SMILE Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 C18H13ClFN3 0 Marvin 26.1 7 2026-09-18 -C07524 InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 C18H13ClFN3 0 Marvin 26.1 7 2026-09-18 -C07524 InChIKey DDLIGBOFAVUZHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07525 SMILE C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17ClNO 1 Marvin 26.1 7 2026-09-18 -C07525 InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/p+1 C13H17ClNO 1 Marvin 26.1 7 2026-09-18 -C07525 InChIKey YQEZLKZALYSWHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07526 SMILE CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -C07526 InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -C07526 InChIKey GKCBAIGFKIBETG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07527 SMILE CCOC(=O)c1ccc(N)cc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -C07527 InChI InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -C07527 InChIKey BLFLLBZGZJTVJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07528 SMILE C[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C15H23N2O 1 Marvin 26.1 7 2026-09-18 -C07528 InChI InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/p+1 C15H23N2O 1 Marvin 26.1 7 2026-09-18 -C07528 InChIKey INWLQCZOYSRPNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07529 SMILE CCCC[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-18 -C07529 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1 C18H29N2O 1 Marvin 26.1 7 2026-09-18 -C07529 InChIKey LEBVLXFERQHONN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07530 SMILE CCC[NH+](CC)C(CC)C([O-])=[NH+]c1c(C)cccc1C C17H29N2O 1 Marvin 26.1 7 2026-09-18 -C07530 InChI InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/p+1 C17H29N2O 1 Marvin 26.1 7 2026-09-18 -C07530 InChIKey VTUSIVBDOCDNHS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07531 SMILE CCC[NH2+]C(C)C([O-])=[NH+]c1ccccc1C C13H21N2O 1 Marvin 26.1 7 2026-09-18 -C07531 InChI InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1 C13H21N2O 1 Marvin 26.1 7 2026-09-18 -C07531 InChIKey MVFGUOIZUNYYSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07532 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C17H27N2O 1 Marvin 26.1 7 2026-09-18 -C07532 InChI InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1 C17H27N2O 1 Marvin 26.1 7 2026-09-18 -C07532 InChIKey ZKMNUMMKYBVTFN-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -C07533 SMILE CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 -C07533 InChI InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 -C07533 InChIKey ADUKCCWBEDSMEB-NSHDSACASA-O Marvin 26.1 7 2026-09-18 -C07534 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H24O2 0 Marvin 26.1 7 2026-09-18 -C07534 InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C20H24O2 0 Marvin 26.1 7 2026-09-18 -C07534 InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N Marvin 26.1 7 2026-09-18 -C07535 SMILE c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 C20H12 0 Marvin 26.1 7 2026-09-18 -C07535 InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H C20H12 0 Marvin 26.1 7 2026-09-18 -C07535 InChIKey FMMWHPNWAFZXNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07536 SMILE CCC1(CCC(C)C)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07536 InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07536 InChIKey VIROVYVQCGLCII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07537 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C07537 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C07537 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 -C07538 SMILE CC(Cc1ccccc1)[NH+](C)Cc1ccccc1 C17H22N 1 Marvin 26.1 7 2026-09-18 -C07538 InChI InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22N 1 Marvin 26.1 7 2026-09-18 -C07538 InChIKey YXKTVDFXDRQTKV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07539 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-18 -C07539 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-18 -C07539 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07540 SMILE C[NH+]1CCC[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C15H19N2 1 Marvin 26.1 7 2026-09-18 -C07540 InChI InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1 C15H19N2 1 Marvin 26.1 7 2026-09-18 -C07540 InChIKey NNDATQSUZGLGQT-BXUZGUMPSA-O Marvin 26.1 7 2026-09-18 -C07541 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07541 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -C07541 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-18 -C07542 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-18 -C07542 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-18 -C07542 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 -C07543 SMILE C[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 -C07543 InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 -C07543 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-18 -C07544 SMILE CN1C[C@@H](C=C2C1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 -C07544 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25?,26+,27?,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 -C07544 InChIKey XCGSFFUVFURLIX-VGKMIKAESA-M Marvin 26.1 7 2026-09-18 -C07545 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C32H40N5O5 -1 Marvin 26.1 7 2026-09-18 -C07545 InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p-1/t20-,24-,25+,26+,31-,32+/m1/s1 C32H40N5O5 -1 Marvin 26.1 7 2026-09-18 -C07545 InChIKey YDOTUXAWKBPQJW-NSLWYYNWSA-M Marvin 26.1 7 2026-09-18 -C07546 SMILE C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C C14H30N2O4 2 Marvin 26.1 7 2026-09-18 -C07546 InChI InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 C14H30N2O4 2 Marvin 26.1 7 2026-09-18 -C07546 InChIKey AXOIZCJOOAYSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07547 SMILE COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C07547 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C07547 InChIKey JFJZZMVDLULRGK-URLMMPGGSA-P Marvin 26.1 7 2026-09-18 -C07548 SMILE COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC C53H72N2O12 2 Marvin 26.1 7 2026-09-18 -C07548 InChI InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 C53H72N2O12 2 Marvin 26.1 7 2026-09-18 -C07548 InChIKey YXSLJKQTIDHPOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07549 SMILE COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc4cc(OC)c(OC)c(OC)c4C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC C56H78N2O16 2 Marvin 26.1 7 2026-09-18 -C07549 InChI InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2 C56H78N2O16 2 Marvin 26.1 7 2026-09-18 -C07549 InChIKey GBLRQXKSCRCLBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07550 SMILE COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC C58H80N2O14 2 Marvin 26.1 7 2026-09-18 -C07550 InChI InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1 C58H80N2O14 2 Marvin 26.1 7 2026-09-18 -C07550 InChIKey ILVYCEVXHALBSC-OTBYEXOQSA-N Marvin 26.1 7 2026-09-18 -C07551 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 C35H60N2O4 2 Marvin 26.1 7 2026-09-18 -C07551 InChI InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H60N2O4 2 Marvin 26.1 7 2026-09-18 -C07551 InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N Marvin 26.1 7 2026-09-18 -C07552 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-18 -C07552 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10-,11-/m0/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-18 -C07552 InChIKey QBYJBZPUGVGKQQ-VFBQXPTHSA-N Marvin 26.1 7 2026-09-18 -C07553 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCCCC1)[N+]1(C)CCCCC1 C34H58N2O4 2 Marvin 26.1 7 2026-09-18 -C07553 InChI InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C34H58N2O4 2 Marvin 26.1 7 2026-09-18 -C07553 InChIKey BGSZAXLLHYERSY-XQIGCQGXSA-O Marvin 26.1 7 2026-09-18 -C07554 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 C35H62N4O4 2 Marvin 26.1 7 2026-09-18 -C07554 InChI InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H62N4O4 2 Marvin 26.1 7 2026-09-18 -C07554 InChIKey OWWLUIWOFHMHOQ-XGHATYIMSA-N Marvin 26.1 7 2026-09-18 -C07555 SMILE COc1ccc(cc1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-18 -C07555 InChI InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 C7H7NO3 0 Marvin 26.1 7 2026-09-18 -C07555 InChIKey BNUHAJGCKIQFGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07556 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCOCC1)[N+]1(CC=C)CCCC1 C32H54N2O4 2 Marvin 26.1 7 2026-09-18 -C07556 InChI InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 C32H54N2O4 2 Marvin 26.1 7 2026-09-18 -C07556 InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-O Marvin 26.1 7 2026-09-18 -C07557 SMILE Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl C12H4Cl4O2 0 Marvin 26.1 7 2026-09-18 -C07557 InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H C12H4Cl4O2 0 Marvin 26.1 7 2026-09-18 -C07557 InChIKey HGUFODBRKLSHSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07558 SMILE CCCC(C)C1(CCSC)C([O-])=NC(=S)[NH+]=C1[O-] C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-18 -C07558 InChI InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/p-1 C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-18 -C07558 InChIKey KEMCRVSPPRNENL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07559 SMILE CC(C)([NH3+])Cc1ccc(Cl)cc1 C10H15ClN 1 Marvin 26.1 7 2026-09-18 -C07559 InChI InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1 C10H15ClN 1 Marvin 26.1 7 2026-09-18 -C07559 InChIKey ZCKAMNXUHHNZLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07560 SMILE CC1=Nc2ccccc2C(=O)N1c1ccccc1C C16H14N2O 0 Marvin 26.1 7 2026-09-18 -C07560 InChI InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 C16H14N2O 0 Marvin 26.1 7 2026-09-18 -C07560 InChIKey JEYCTXHKTXCGPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07561 SMILE ClC(Cl)(Cl)Cl CCl4 0 Marvin 26.1 7 2026-09-18 -C07561 InChI InChI=1S/CCl4/c2-1(3,4)5 CCl4 0 Marvin 26.1 7 2026-09-18 -C07561 InChIKey VZGDMQKNWNREIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07564 SMILE CCC[NH+](CCC)CCc1cccc2[NH+]=C([O-])Cc12 C16H25N2O 1 Marvin 26.1 7 2026-09-18 -C07564 InChI InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1 C16H25N2O 1 Marvin 26.1 7 2026-09-18 -C07564 InChIKey UHSKFQJFRQCDBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07565 SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -C07565 InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-18 -C07565 InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07566 SMILE Oc1nc2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-18 -C07566 InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-18 -C07566 InChIKey YVUQSNJEYSNKRX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07567 SMILE [O-]C1=[NH+]CCN1CC[NH+]1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-18 -C07567 InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-18 -C07567 InChIKey GZKLJWGUPQBVJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07568 SMILE [O-]C1=[NH+]c2cc(Cl)c(CC[NH+]3CCN(CC3)c3nsc4ccccc34)cc2C1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-18 -C07568 InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-18 -C07568 InChIKey MVWVFYHBGMAFLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07569 SMILE CCCc1cc(O)[nH+]c([S-])[nH+]1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 -C07569 InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p+1 C7H11N2OS 1 Marvin 26.1 7 2026-09-18 -C07569 InChIKey KNAHARQHSZJURB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07570 SMILE CN1CCN2C(C1)c1ccccc1Cc1cccnc21 C17H19N3 0 Marvin 26.1 7 2026-09-18 -C07570 InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C17H19N3 0 Marvin 26.1 7 2026-09-18 -C07570 InChIKey RONZAEMNMFQXRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07571 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 -C07571 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 -C07571 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-18 -C07572 SMILE C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H22FN2O 1 Marvin 26.1 7 2026-09-18 -C07572 InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1 C20H22FN2O 1 Marvin 26.1 7 2026-09-18 -C07572 InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07573 SMILE Nc1ccc(\N=N\c2ccc(cc2)S(N)(=O)=O)c(N)c1 C12H13N5O2S 0 Marvin 26.1 7 2026-09-18 -C07573 InChI InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+ C12H13N5O2S 0 Marvin 26.1 7 2026-09-18 -C07573 InChIKey ABBQGOCHXSPKHJ-WUKNDPDISA-N Marvin 26.1 7 2026-09-18 -C07574 SMILE [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-18 -C07574 InChI InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;; C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-18 -C07574 InChIKey UJMBCXLDXJUMFB-GLCFPVLVSA-K Marvin 26.1 7 2026-09-18 -C07575 SMILE C1CC[NH+](CC1)C1(CCCCC1)c1ccccc1 C17H26N 1 Marvin 26.1 7 2026-09-18 -C07575 InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1 C17H26N 1 Marvin 26.1 7 2026-09-18 -C07575 InChIKey JTJMJGYZQZDUJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -C07576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -C07576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07577 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -C07577 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -C07577 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07578 SMILE CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C07578 InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C07578 InChIKey QHMBSVQNZZTUGM-ZENAZSQFSA-N Marvin 26.1 7 2026-09-18 -C07580 SMILE CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1 C21H26O2 0 Marvin 26.1 7 2026-09-18 -C07580 InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 C21H26O2 0 Marvin 26.1 7 2026-09-18 -C07580 InChIKey VBGLYOIFKLUMQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07581 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-18 -C07581 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-18 -C07581 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07582 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-18 -C07582 InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-18 -C07582 InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07584 SMILE O=C1[C-](C(=O)c2ccccc12)c1ccccc1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C07584 InChI InChI=1S/C15H9O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H/q-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C07584 InChIKey UQHSNYDGEQJACR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07585 SMILE CC([O-])=NNC(=O)c1ccncc1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-18 -C07585 InChI InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/p-1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-18 -C07585 InChIKey CVBGNAKQQUWBQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07586 SMILE CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 C20H21ClO4 0 Marvin 26.1 7 2026-09-18 -C07586 InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 C20H21ClO4 0 Marvin 26.1 7 2026-09-18 -C07586 InChIKey YMTINGFKWWXKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07587 SMILE [Na+].Oc1ccccc1C([O-])=O C7H5NaO3 0 Marvin 26.1 7 2026-09-18 -C07587 InChI InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 C7H5NaO3 0 Marvin 26.1 7 2026-09-18 -C07587 InChIKey ABBQHOQBGMUPJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07588 SMILE OC(=NCC([O-])=O)c1ccccc1O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -C07588 InChI InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -C07588 InChIKey ONJSZLXSECQROL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07589 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 -C07589 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 -C07589 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07590 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 C17H14O4S 0 Marvin 26.1 7 2026-09-18 -C07590 InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C17H14O4S 0 Marvin 26.1 7 2026-09-18 -C07590 InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07591 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-18 -C07591 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 -C07591 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07592 SMILE COc1cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C22H24NO6 -1 Marvin 26.1 7 2026-09-18 -C07592 InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/p-1/t16-/m0/s1 C22H24NO6 -1 Marvin 26.1 7 2026-09-18 -C07592 InChIKey IAKHMKGGTNLKSZ-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 -C07593 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-18 -C07593 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 2026-09-18 -C07593 InChIKey JUVIOZPCNVVQFO-HBGVWJBISA-N Marvin 26.1 7 2026-09-18 -C07594 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C21H28O3 0 Marvin 26.1 7 2026-09-18 -C07594 InChI InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 -C07594 InChIKey ROVGZAWFACYCSP-VUMXUWRFSA-N Marvin 26.1 7 2026-09-18 -C07596 SMILE [I-].[I-].ONC=C1C=C(C=[N+]=O)C=CN1COC[n+]1ccc(cc1)C([O-])=N C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-18 -C07596 InChI InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H/p-1 C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-18 -C07596 InChIKey ABYVDBPOASKQRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07597 SMILE [Fe+3].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 2 Marvin 26.1 7 2026-09-18 -C07597 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+3/p-1 C25H47FeN6O8 2 Marvin 26.1 7 2026-09-18 -C07597 InChIKey BLMKUGGNEDBRRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07598 SMILE [O-]C(=O)[C@@H](S)[C@@H](S)C([O-])=O C4H4O4S2 -2 Marvin 26.1 7 2026-09-18 -C07598 InChI InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+ C4H4O4S2 -2 Marvin 26.1 7 2026-09-18 -C07598 InChIKey ACTRVOBWPAIOHC-XIXRPRMCSA-L Marvin 26.1 7 2026-09-18 -C07599 SMILE [O-]C1=NC(=O)N=C2NNC=C12 C5H3N4O2 -1 Marvin 26.1 7 2026-09-18 -C07599 InChI InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/p-1 C5H3N4O2 -1 Marvin 26.1 7 2026-09-18 -C07599 InChIKey HXNFUBHNUDHIGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07600 SMILE C=CCSS(=O)CC=C C6H10OS2 0 Marvin 26.1 7 2026-09-18 -C07600 InChI InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 C6H10OS2 0 Marvin 26.1 7 2026-09-18 -C07600 InChIKey JDLKFOPOAOFWQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07601 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O C20H24O9 0 Marvin 26.1 7 2026-09-18 -C07601 InChI 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InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9-,10-,11+,15+,17?,18?,19-,20-/m1/s1 C20H24O11 0 Marvin 26.1 7 2026-09-18 -C07603 InChIKey AMOGMTLMADGEOQ-QPUHKMFJSA-N Marvin 26.1 7 2026-09-18 -C07604 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O C20H24O10 0 Marvin 26.1 7 2026-09-18 -C07604 InChI InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,15+,17?,18?,19-,20-/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-18 -C07604 InChIKey LMEHVEUFNRJAAV-BLQYPMKASA-N Marvin 26.1 7 2026-09-18 -C07605 SMILE CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@@H](O)C123 C15H18O8 0 Marvin 26.1 7 2026-09-18 -C07605 InChI InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15?/m0/s1 C15H18O8 0 Marvin 26.1 7 2026-09-18 -C07605 InChIKey MOLPUWBMSBJXER-NLKXMEJXSA-N Marvin 26.1 7 2026-09-18 -C07606 SMILE Cc1cc(O)c2C(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 C30H14O8 -2 Marvin 26.1 7 2026-09-18 -C07606 InChI InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 C30H14O8 -2 Marvin 26.1 7 2026-09-18 -C07606 InChIKey BTXNYTINYBABQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07607 SMILE CC(C)CC(N=C([O-])CN=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1)C([O-])=NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C([O-])=NCC([O-])=N C55H67N17O13 -8 Marvin 26.1 7 2026-09-18 -C07607 InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p-8 C55H67N17O13 -8 Marvin 26.1 7 2026-09-18 -C07607 InChIKey XLXSAKCOAKORKW-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C07608 SMILE CC(C)C(=O)[C@@]12C([O-])=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O C35H51O4 -1 Marvin 26.1 7 2026-09-18 -C07608 InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/p-1/t27-,33+,34+,35-/m0/s1 C35H51O4 -1 Marvin 26.1 7 2026-09-18 -C07608 InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-M Marvin 26.1 7 2026-09-18 -C07609 SMILE C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C07609 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C07609 InChIKey KTEXNACQROZXEV-SLXBATTESA-N Marvin 26.1 7 2026-09-18 -C07610 SMILE COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)C1Oc2cc(O)cc(O)c2C(=O)C1O C25H22O10 0 Marvin 26.1 7 2026-09-18 -C07610 InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 C25H22O10 0 Marvin 26.1 7 2026-09-18 -C07610 InChIKey SEBFKMXJBCUCAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07611 SMILE COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1 C14H16O3 0 Marvin 26.1 7 2026-09-18 -C07611 InChI InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+ C14H16O3 0 Marvin 26.1 7 2026-09-18 -C07611 InChIKey OMNGEVNATYFZGG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 -C07612 SMILE CCN=C([O-])C1CCCN1C(=O)C(CCCNC(N)=[NH2+])N=C([O-])C(CC(C)C)N=C([O-])C(CC(C)C)N=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1 C59H77N16O12 -7 Marvin 26.1 7 2026-09-18 -C07612 InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/p-7 C59H77N16O12 -7 Marvin 26.1 7 2026-09-18 -C07612 InChIKey GFIJNRVAKGFPGQ-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 -C07613 SMILE CC(C)CC(N=C([O-])C(Cc1ccc2ccccc2c1)N=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1)C([O-])=NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C([O-])=NCC([O-])=N C66H75N17O13 -8 Marvin 26.1 7 2026-09-18 -C07613 InChI InChI=1S/C66H83N17O13/c1-36(2)25-48(58(89)76-47(13-7-23-71-66(68)69)65(96)83-24-8-14-54(83)64(95)73-33-55(67)86)77-60(91)50(28-38-15-18-39-9-3-4-10-40(39)26-38)78-59(90)49(27-37-16-19-43(85)20-17-37)79-63(94)53(34-84)82-61(92)51(29-41-31-72-45-12-6-5-11-44(41)45)80-62(93)52(30-42-32-70-35-74-42)81-57(88)46-21-22-56(87)75-46/h3-6,9-12,15-20,26,31-32,35-36,46-54,72,84-85H,7-8,13-14,21-25,27-30,33-34H2,1-2H3,(H2,67,86)(H,70,74)(H,73,95)(H,75,87)(H,76,89)(H,77,91)(H,78,90)(H,79,94)(H,80,93)(H,81,88)(H,82,92)(H4,68,69,71)/p-8 C66H75N17O13 -8 Marvin 26.1 7 2026-09-18 -C07613 InChIKey RWHUEXWOYVBUCI-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C07615 SMILE CCOC(=O)N1C=CN(C)C1=S C7H10N2O2S 0 Marvin 26.1 7 2026-09-18 -C07615 InChI InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3 C7H10N2O2S 0 Marvin 26.1 7 2026-09-18 -C07615 InChIKey CFOYWRHIYXMDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07616 SMILE CC(=O)C(C)(c1ccc(N)cc1)c1ccc(N)cc1 C16H18N2O 0 Marvin 26.1 7 2026-09-18 -C07616 InChI InChI=1S/C16H18N2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,17-18H2,1-2H3 C16H18N2O 0 Marvin 26.1 7 2026-09-18 -C07616 InChIKey MKBVGNJXUNEBAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07617 SMILE CCC1(CCC([O-])=NC1=O)c1ccc(N)cc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C07617 InChI InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C07617 InChIKey ROBVIMPUHSLWNV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07618 SMILE COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 C21H26O2 0 Marvin 26.1 7 2026-09-18 -C07618 InChI 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SMILE CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C([O-])=O C18H21O3 -1 Marvin 26.1 7 2026-09-18 -C07621 InChI InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/p-1 C18H21O3 -1 Marvin 26.1 7 2026-09-18 -C07621 InChIKey KHLJKRBMZVNZOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07622 SMILE C[C@@H](c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 -C07622 InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C16H14F3N5O 0 Marvin 26.1 7 2026-09-18 -C07622 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N Marvin 26.1 7 2026-09-18 -C07624 SMILE OC[C@H]1C[C@H](C=C1)N1C=NC2=C(NC3CC3)NC(=[NH2+])N=C12 C14H19N6O 1 Marvin 26.1 7 2026-09-18 -C07624 InChI InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/p+1/t8-,10+/m1/s1 C14H19N6O 1 Marvin 26.1 7 2026-09-18 -C07624 InChIKey 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2 Marvin 26.1 7 2026-09-18 -C07651 InChI InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2/p+2 C5H16N2S 2 Marvin 26.1 7 2026-09-18 -C07651 InChIKey YHPLKWQJMAYFCN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07652 SMILE CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C C29H35NO2 0 Marvin 26.1 7 2026-09-18 -C07652 InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 C29H35NO2 0 Marvin 26.1 7 2026-09-18 -C07652 InChIKey VKHAHZOOUSRJNA-GCNJZUOMSA-N Marvin 26.1 7 2026-09-18 -C07653 SMILE CC(C)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O3 0 Marvin 26.1 7 2026-09-18 -C07653 InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) C11H11F3N2O3 0 Marvin 26.1 7 2026-09-18 -C07653 InChIKey MKXKFYHWDHIYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07654 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 -C07654 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 -C07654 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-18 -C07655 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H](C=O)C(O)(C=O)[C@H](C)O C13H24NO9 1 Marvin 26.1 7 2026-09-18 -C07655 InChI InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1 C13H24NO9 1 Marvin 26.1 7 2026-09-18 -C07655 InChIKey UNTJYOFZBHSHIU-HXYRURAXSA-O Marvin 26.1 7 2026-09-18 -C07656 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 -C07656 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 -C07656 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-18 -C07657 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-18 -C07657 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-18 -C07657 InChIKey CIDUJQMULVCIBT-MQDUPKMGSA-S Marvin 26.1 7 2026-09-18 -C07658 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 -C07658 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 -C07658 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07659 SMILE [O-]C(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 -C07659 InChI InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H3,18,19,20,21,22,23)/p-2 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 -C07659 InChIKey HGFBJLWPYUPIED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07660 SMILE C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3C(=O)C(=CN1c23)C([O-])=O C18H20FN3O4 0 Marvin 26.1 7 2026-09-18 -C07660 InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 C18H20FN3O4 0 Marvin 26.1 7 2026-09-18 -C07660 InChIKey GSDSWSVVBLHKDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -C07661 SMILE COc1c(N2CC[NH2+]C(C)C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C19H22FN3O4 0 Marvin 26.1 7 2026-09-18 -C07661 InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O4 0 Marvin 26.1 7 2026-09-18 -C07661 InChIKey XUBOMFCQGDBHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07662 SMILE C[C@H]1CN(C[C@@H](C)[NH2+]1)c1c(F)c(N)c2C(=O)C(=CN(C3CC3)c2c1F)C([O-])=O C19H22F2N4O3 0 Marvin 26.1 7 2026-09-18 -C07662 InChI InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ C19H22F2N4O3 0 Marvin 26.1 7 2026-09-18 -C07662 InChIKey DZZWHBIBMUVIIW-DTORHVGOSA-N Marvin 26.1 7 2026-09-18 -C07663 SMILE COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24FN3O4 0 Marvin 26.1 7 2026-09-18 -C07663 InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) C21H24FN3O4 0 Marvin 26.1 7 2026-09-18 -C07663 InChIKey FABPRXSRWADJSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07664 SMILE [NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1F C20H15F3N4O3 0 Marvin 26.1 7 2026-09-18 -C07664 InChI InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ C20H15F3N4O3 0 Marvin 26.1 7 2026-09-18 -C07664 InChIKey WVPSKSLAZQPAKQ-CDMJZVDBSA-N Marvin 26.1 7 2026-09-18 -C07665 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-18 -C07665 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-18 -C07665 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07666 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 -C07666 InChI InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C12H12N2O2S 0 Marvin 26.1 7 2026-09-18 -C07666 InChIKey MQJKPEGWNLWLTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07667 SMILE CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O C30H30O8 0 Marvin 26.1 7 2026-09-18 -C07667 InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 C30H30O8 0 Marvin 26.1 7 2026-09-18 -C07667 InChIKey QBKSWRVVCFFDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07668 SMILE Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-18 -C07668 InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-18 -C07668 InChIKey IEJXVRYNEISIKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07669 SMILE CCC1=C(C)CN(C([O-])=[NH+]CCc2ccc(cc2)S(=O)(=O)NC([O-])=NC2CCC(C)CC2)C1=O C24H33N4O5S -1 Marvin 26.1 7 2026-09-18 -C07669 InChI InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/p-1 C24H33N4O5S -1 Marvin 26.1 7 2026-09-18 -C07669 InChIKey WIGIZIANZCJQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07670 SMILE CCOc1cc(CC([O-])=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C([O-])=O C27H34N2O4 -2 Marvin 26.1 7 2026-09-18 -C07670 InChI InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-2/t23-/m0/s1 C27H34N2O4 -2 Marvin 26.1 7 2026-09-18 -C07670 InChIKey FAEKWTJYAYMJKF-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 -C07671 SMILE CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-18 -C07671 InChI InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/p-7/t47-,48-,49-,50-,51?,52-,53+,54-,55-/m0/s1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-18 -C07671 InChIKey HHXHVIJIIXKSOE-RHVPLEPXSA-G Marvin 26.1 7 2026-09-18 -C07672 SMILE NC(=[NH2+])NC(N)=[NH2+] C2H9N5 2 Marvin 26.1 7 2026-09-18 -C07672 InChI InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2 C2H9N5 2 Marvin 26.1 7 2026-09-18 -C07672 InChIKey XNCOSPRUTUOJCJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07673 SMILE NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1 C10H17N5 2 Marvin 26.1 7 2026-09-18 -C07673 InChI InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2 C10H17N5 2 Marvin 26.1 7 2026-09-18 -C07673 InChIKey ICFJFFQQTFMIBG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07674 SMILE CCCCNC(=[NH2+])NC(N)=[NH2+] C6H17N5 2 Marvin 26.1 7 2026-09-18 -C07674 InChI InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2 C6H17N5 2 Marvin 26.1 7 2026-09-18 -C07674 InChIKey XSEUMFJMFFMCIU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07675 SMILE CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1 C19H20N2O3S 0 Marvin 26.1 7 2026-09-18 -C07675 InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) C19H20N2O3S 0 Marvin 26.1 7 2026-09-18 -C07675 InChIKey HYAFETHFCAUJAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07677 SMILE [Cl-].CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29ClN2O4 0 Marvin 26.1 7 2026-09-18 -C07677 InChI InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H C18H29ClN2O4 0 Marvin 26.1 7 2026-09-18 -C07677 InChIKey KTUFKADDDORSSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07693 SMILE Oc1ccc(cc1)C1C[NH2+]CCc2c(Cl)c(O)c(O)cc12 C16H17ClNO3 1 Marvin 26.1 7 2026-09-18 -C07693 InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/p+1 C16H17ClNO3 1 Marvin 26.1 7 2026-09-18 -C07693 InChIKey TVURRHSHRRELCG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07695 SMILE O.O.[Na+].[Na+].[FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-18 -C07695 InChI InChI=1S/5CN.Fe.HNO.2Na.2H2O.H/c5*1-2;;1-2;;;;;/h;;;;;;1H;;;2*1H2;/q;;;;;;;2*+1;;; C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-18 -C07695 InChIKey VRKYSDWIQURRCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07699 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C C20H24N2O6 0 Marvin 26.1 7 2026-09-18 -C07699 InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 C20H24N2O6 0 Marvin 26.1 7 2026-09-18 -C07699 InChIKey VKQFCGNPDRICFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07701 SMILE [Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-18 -C07701 InChI InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/p-2/t19-,20-;/m0./s1 C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-18 -C07701 InChIKey VPSRQEHTHIMDQM-FKLPMGAJSA-L Marvin 26.1 7 2026-09-18 -C07704 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C([O-])=O C27H33N2O7 -1 Marvin 26.1 7 2026-09-18 -C07704 InChI InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p-1/t17-,21-,22-/m0/s1 C27H33N2O7 -1 Marvin 26.1 7 2026-09-18 -C07704 InChIKey UWWDHYUMIORJTA-HSQYWUDLSA-M Marvin 26.1 7 2026-09-18 -C07706 SMILE CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C19H31N2O5 -1 Marvin 26.1 7 2026-09-18 -C07706 InChI InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1 C19H31N2O5 -1 Marvin 26.1 7 2026-09-18 -C07706 InChIKey IPVQLZZIHOAWMC-QXKUPLGCSA-M Marvin 26.1 7 2026-09-18 -C07707 SMILE CC(C)(C)[NH3+].CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C23H43N3O5 0 Marvin 26.1 7 2026-09-18 -C07707 InChI InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1 C23H43N3O5 0 Marvin 26.1 7 2026-09-18 -C07707 InChIKey IYNMDWMQHSMDDE-MHXJNQAMSA-N Marvin 26.1 7 2026-09-18 -C07708 SMILE OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO C8H18NO5 1 Marvin 26.1 7 2026-09-18 -C07708 InChI InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-18 -C07708 InChIKey IBAQFPQHRJAVAV-ULAWRXDQSA-O Marvin 26.1 7 2026-09-18 -C07709 SMILE CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-18 -C07709 InChI InChI=1S/C33H33N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3/q-1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-18 -C07709 InChIKey LVUPDYIQDZQHFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07710 SMILE CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C([O-])=O)-c1nc2ccccc2n1C C33H29N4O2 -1 Marvin 26.1 7 2026-09-18 -C07710 InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/p-1 C33H29N4O2 -1 Marvin 26.1 7 2026-09-18 -C07710 InChIKey RMMXLENWKUUMAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07711 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -C07711 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -C07711 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-18 -C07712 SMILE CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C07712 InChI InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19?,22-,23?,24?,25+,27+/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C07712 InChIKey FCKJYANJHNLEEP-JGKJTVGESA-N Marvin 26.1 7 2026-09-18 -C07713 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC C18H20N2O6 0 Marvin 26.1 7 2026-09-18 -C07713 InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 C18H20N2O6 0 Marvin 26.1 7 2026-09-18 -C07713 InChIKey PVHUJELLJLJGLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07714 SMILE O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O C6H9NO6 0 Marvin 26.1 7 2026-09-18 -C07714 InChI InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H9NO6 0 Marvin 26.1 7 2026-09-18 -C07714 InChIKey YWXYYJSYQOXTPL-SLPGGIOYSA-N Marvin 26.1 7 2026-09-18 -C07715 SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-18 -C07715 InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-18 -C07715 InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07717 SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 -C07717 InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 -C07717 InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07718 SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C07718 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C07718 InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-18 -C07719 SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-18 -C07719 InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -C07719 InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07720 SMILE OC1CC(=O)c2ccccc12 C9H8O2 0 Marvin 26.1 7 2026-09-18 -C07720 InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 -C07720 InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07721 SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-18 -C07721 InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -C07721 InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-18 -C07722 SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-18 -C07722 InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-18 -C07722 InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07723 SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-18 -C07723 InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-18 -C07723 InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07724 SMILE Oc1ccc2-c3ccccc3Cc2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 -C07724 InChI InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 -C07724 InChIKey ZQLOWXRDVDYRGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07725 SMILE O\C(=C/C=C1\Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C07725 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5+,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C07725 InChIKey MZXLUQGYWMMWCS-LDABVSGMSA-M Marvin 26.1 7 2026-09-18 -C07726 SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -C07726 InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -C07726 InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07727 SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-18 -C07727 InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 -C07727 InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07728 SMILE O=C1Cc2ccccc2CO1 C9H8O2 0 Marvin 26.1 7 2026-09-18 -C07728 InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 -C07728 InChIKey ILHLUZUMRJQEAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07729 SMILE c1ccc2c(c1)oc1ccccc21 C12H8O 0 Marvin 26.1 7 2026-09-18 -C07729 InChI InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8O 0 Marvin 26.1 7 2026-09-18 -C07729 InChIKey TXCDCPKCNAJMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07731 SMILE O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O C12H9O5 -1 Marvin 26.1 7 2026-09-18 -C07731 InChI InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+ C12H9O5 -1 Marvin 26.1 7 2026-09-18 -C07731 InChIKey MWGXDZHCLRMDFE-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 -C07732 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-18 -C07732 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-18 -C07732 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07733 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -C07733 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-18 -C07733 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07734 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -C07734 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 -C07734 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 -C07736 SMILE CC(O)(P(O)([O-])=O)P(O)([O-])=O C2H6O7P2 -2 Marvin 26.1 7 2026-09-18 -C07736 InChI InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2 C2H6O7P2 -2 Marvin 26.1 7 2026-09-18 -C07736 InChIKey DBVJJBKOTRCVKF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07740 SMILE OP([O-])([O-])=O.CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H30N3O5P -2 Marvin 26.1 7 2026-09-18 -C07740 InChI InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)/p-2 C21H30N3O5P -2 Marvin 26.1 7 2026-09-18 -C07740 InChIKey CGDDQFMPGMYYQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07743 SMILE CCOC([O-])=[NH+]c1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1 C22H25N3O4S 0 Marvin 26.1 7 2026-09-18 -C07743 InChI InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) C22H25N3O4S 0 Marvin 26.1 7 2026-09-18 -C07743 InChIKey FUBVWMNBEHXPSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07750 SMILE CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C C22H32NO 1 Marvin 26.1 7 2026-09-18 -C07750 InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m1/s1 C22H32NO 1 Marvin 26.1 7 2026-09-18 -C07750 InChIKey OOGJQPCLVADCPB-HXUWFJFHSA-O Marvin 26.1 7 2026-09-18 -C07751 SMILE C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-18 -C07751 InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-18 -C07751 InChIKey IXTMWRCNAAVVAI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07752 SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 -C07752 InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 -C07752 InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07753 SMILE CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-18 -C07753 InChI InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-18 -C07753 InChIKey ALOBUEHUHMBRLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07755 SMILE [Mg++].[Cl-].[Cl-] Cl2Mg 0 Marvin 26.1 7 2026-09-18 -C07755 InChI InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2 Cl2Mg 0 Marvin 26.1 7 2026-09-18 -C07755 InChIKey TWRXJAOTZQYOKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07756 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 -C07756 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-18 -C07756 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-18 -C07758 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07758 InChI InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07758 InChIKey HDWIHXWEUNVBIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07759 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-18 -C07759 InChI InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-18 -C07759 InChIKey NDTSRXAMMQDVSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07760 SMILE CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C12H22N3O5S3 1 Marvin 26.1 7 2026-09-18 -C07760 InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1 C12H22N3O5S3 1 Marvin 26.1 7 2026-09-18 -C07760 InChIKey HCRKCZRJWPKOAR-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -C07761 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 -C07761 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 -C07761 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-18 -C07763 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07763 InChI InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07763 InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07764 SMILE CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O C5H8N4O3S2 0 Marvin 26.1 7 2026-09-18 -C07764 InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ C5H8N4O3S2 0 Marvin 26.1 7 2026-09-18 -C07764 InChIKey FLOSMHQXBMRNHR-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 -C07765 SMILE CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07765 InChI InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07765 InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07766 SMILE CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-18 -C07766 InChI InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20) C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-18 -C07766 InChIKey CYLWJCABXYDINA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07767 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07767 InChI InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-18 -C07767 InChIKey LMJSLTNSBFUCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07768 SMILE C[NH+]1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O C22H25ClN3O 1 Marvin 26.1 7 2026-09-18 -C07768 InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1 C22H25ClN3O 1 Marvin 26.1 7 2026-09-18 -C07768 InChIKey MBUVEWMHONZEQD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07770 SMILE CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NO5S -1 Marvin 26.1 7 2026-09-18 -C07770 InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1 C8H10NO5S -1 Marvin 26.1 7 2026-09-18 -C07770 InChIKey FKENQMMABCRJMK-RITPCOANSA-M Marvin 26.1 7 2026-09-18 -C07771 SMILE C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C10H11N4O5S -1 Marvin 26.1 7 2026-09-18 -C07771 InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1 C10H11N4O5S -1 Marvin 26.1 7 2026-09-18 -C07771 InChIKey LPQZKKCYTLCDGQ-WEDXCCLWSA-M Marvin 26.1 7 2026-09-18 -C07773 SMILE CC[N+](CC)(CCN=C([O-])C(O)=[NH+]CC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-18 -C07773 InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-18 -C07773 InChIKey OMHBPUNFVFNHJK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C07774 SMILE C[NH+]1CCC(CC1)=C1c2ccccc2CCc2cccnc12 C20H23N2 1 Marvin 26.1 7 2026-09-18 -C07774 InChI InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3/p+1 C20H23N2 1 Marvin 26.1 7 2026-09-18 -C07774 InChIKey SEBMTIQKRHYNIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07777 SMILE CC(C)(C)c1ccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1 C28H34ClN2 1 Marvin 26.1 7 2026-09-18 -C07777 InChI InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+1 C28H34ClN2 1 Marvin 26.1 7 2026-09-18 -C07777 InChIKey MOYGZHXDRJNJEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07778 SMILE [O-]C(=O)COCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H25ClN2O3 0 Marvin 26.1 7 2026-09-18 -C07778 InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) C21H25ClN2O3 0 Marvin 26.1 7 2026-09-18 -C07778 InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07780 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C07780 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C07780 InChIKey DBAKFASWICGISY-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 -C07783 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C07783 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t15-;/m0./s1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C07783 InChIKey DBAKFASWICGISY-DASCVMRKSA-M Marvin 26.1 7 2026-09-18 -C07784 SMILE [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22ClNO 0 Marvin 26.1 7 2026-09-18 -C07784 InChI InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H C17H22ClNO 0 Marvin 26.1 7 2026-09-18 -C07784 InChIKey PCHPORCSPXIHLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07785 SMILE CCOCCn1c(nc2ccccc12)N1CCC[NH+](C)CC1 C17H27N4O 1 Marvin 26.1 7 2026-09-18 -C07785 InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3/p+1 C17H27N4O 1 Marvin 26.1 7 2026-09-18 -C07785 InChIKey KBUZBQVCBVDWKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07789 SMILE C[NH+](C)CC\C=C1\c2ccccc2COc2ccc(CC([O-])=O)cc12 C21H23NO3 0 Marvin 26.1 7 2026-09-18 -C07789 InChI InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- C21H23NO3 0 Marvin 26.1 7 2026-09-18 -C07789 InChIKey JBIMVDZLSHOPLA-LSCVHKIXSA-N Marvin 26.1 7 2026-09-18 -C07790 SMILE C[NH+]1CCC2=C(C1)C(c1ccccc21)c1ccccc1 C19H20N 1 Marvin 26.1 7 2026-09-18 -C07790 InChI InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3/p+1 C19H20N 1 Marvin 26.1 7 2026-09-18 -C07790 InChIKey ISFHAYSTHMVOJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07792 SMILE CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 -C07792 InChI InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 -C07792 InChIKey AMKVXSZCKVJAGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07798 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-18 -C07798 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-18 -C07798 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-18 -C07805 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(c2)[NH+]=C[O-])cc1 C19H25N2O4 1 Marvin 26.1 7 2026-09-18 -C07805 InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1 C19H25N2O4 1 Marvin 26.1 7 2026-09-18 -C07805 InChIKey BPZSYCZIITTYBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07807 SMILE CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)n1 C12H21N2O3 1 Marvin 26.1 7 2026-09-18 -C07807 InChI InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1 C12H21N2O3 1 Marvin 26.1 7 2026-09-18 -C07807 InChIKey VQDBNKDJNJQRDG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07809 SMILE CC1=C(Oc2c(cccc2C1=O)C(=O)OCC[NH+]1CCCCC1)c1ccccc1 C24H26NO4 1 Marvin 26.1 7 2026-09-18 -C07809 InChI InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1 C24H26NO4 1 Marvin 26.1 7 2026-09-18 -C07809 InChIKey SPIUTQOUKAMGCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07811 SMILE C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1 C20H33N2O 1 Marvin 26.1 7 2026-09-18 -C07811 InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1 C20H33N2O 1 Marvin 26.1 7 2026-09-18 -C07811 InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07813 SMILE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C28H37ClO7 0 Marvin 26.1 7 2026-09-18 -C07813 InChI InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 C28H37ClO7 0 Marvin 26.1 7 2026-09-18 -C07813 InChIKey KUVIULQEHSCUHY-XYWKZLDCSA-N Marvin 26.1 7 2026-09-18 -C07814 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 -C07814 InChI InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1/t12-,13+,14+,15? C16H22NO3 1 Marvin 26.1 7 2026-09-18 -C07814 InChIKey ZTVIKZXZYLEVOL-MCOXGKPRSA-O Marvin 26.1 7 2026-09-18 -C07815 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF C22H27F3O4S 0 Marvin 26.1 7 2026-09-18 -C07815 InChI InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C22H27F3O4S 0 Marvin 26.1 7 2026-09-18 -C07815 InChIKey MGNNYOODZCAHBA-GQKYHHCASA-N Marvin 26.1 7 2026-09-18 -C07816 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl C22H28Cl2O4 0 Marvin 26.1 7 2026-09-18 -C07816 InChI InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C22H28Cl2O4 0 Marvin 26.1 7 2026-09-18 -C07816 InChIKey QLIIKPVHVRXHRI-CXSFZGCWSA-N Marvin 26.1 7 2026-09-18 -C07817 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl C27H30Cl2O6 0 Marvin 26.1 7 2026-09-18 -C07817 InChI InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 C27H30Cl2O6 0 Marvin 26.1 7 2026-09-18 -C07817 InChIKey WOFMFGQZHJDGCX-ZULDAHANSA-N Marvin 26.1 7 2026-09-18 -C07818 SMILE C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C07818 InChI InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C07818 InChIKey GKNPSSNBBWDAGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07819 SMILE CN1c2ncn(CC(O)CO)c2C(=O)N(C)C1=O C10H14N4O4 0 Marvin 26.1 7 2026-09-18 -C07819 InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 C10H14N4O4 0 Marvin 26.1 7 2026-09-18 -C07819 InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07825 SMILE CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21 C15H14FN3O3 0 Marvin 26.1 7 2026-09-18 -C07825 InChI InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 C15H14FN3O3 0 Marvin 26.1 7 2026-09-18 -C07825 InChIKey OFBIFZUFASYYRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07826 SMILE CC(C)C1(CC=C)C([O-])=NC(=O)[NH+]=C1[O-] C10H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C07826 InChI InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/p-1 C10H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C07826 InChIKey UORJNBVJVRLXMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07827 SMILE CCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C10H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C07827 InChI InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1 C10H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C07827 InChIKey ZRIHAIZYIMGOAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07829 SMILE CCC1(C([O-])=NC(=O)N(C)C1=O)c1ccccc1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C07829 InChI InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/p-1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -C07829 InChIKey ALARQZQTBTVLJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07832 SMILE [O-]C(=N)OC1(CCCCC1)C#C C9H12NO2 -1 Marvin 26.1 7 2026-09-18 -C07832 InChI InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)/p-1 C9H12NO2 -1 Marvin 26.1 7 2026-09-18 -C07832 InChIKey GXRZIMHKGDIBEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07833 SMILE CCC(O)(\C=C\Cl)C#C C7H9ClO 0 Marvin 26.1 7 2026-09-18 -C07833 InChI InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+ C7H9ClO 0 Marvin 26.1 7 2026-09-18 -C07833 InChIKey ZEHYJZXQEQOSON-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -C07834 SMILE CC1OC(C)OC(C)O1 C6H12O3 0 Marvin 26.1 7 2026-09-18 -C07834 InChI InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 C6H12O3 0 Marvin 26.1 7 2026-09-18 -C07834 InChIKey SQYNKIJPMDEDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07836 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C07836 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C07836 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 -C07837 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-18 -C07837 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-18 -C07837 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07838 SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C07838 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C07838 InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 -C07839 SMILE CCN1C([O-])=NC(C1=O)c1ccccc1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 -C07839 InChI InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/p-1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 -C07839 InChIKey SZQIFWWUIBRPBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07840 SMILE [O-]C1=NC(C(=O)N1COP([O-])([O-])=O)(c1ccccc1)c1ccccc1 C16H12N2O6P -3 Marvin 26.1 7 2026-09-18 -C07840 InChI InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/p-3 C16H12N2O6P -3 Marvin 26.1 7 2026-09-18 -C07840 InChIKey XWLUWCNOOVRFPX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C07841 SMILE CC[C@H](N1CCCC1=O)C([O-])=N C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 -C07841 InChI InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 -C07841 InChIKey HPHUVLMMVZITSG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C07843 SMILE [Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17Cl2NO 0 Marvin 26.1 7 2026-09-18 -C07843 InChI InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H C13H17Cl2NO 0 Marvin 26.1 7 2026-09-18 -C07843 InChIKey VCMGMSHEPQENPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07844 SMILE CCC#CC(C)C1(CC=C)C([O-])=NC(=O)N(C)C1=O C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07844 InChI InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C07844 InChIKey NZXKDOXHBHYTKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07846 SMILE CCCC(C)C1(CC=C)C([O-])=NC(=S)[NH+]=C1[O-] C12H17N2O2S -1 Marvin 26.1 7 2026-09-18 -C07846 InChI InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1 C12H17N2O2S -1 Marvin 26.1 7 2026-09-18 -C07846 InChIKey XLOMZPUITCYLMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07849 SMILE CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12 C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C07849 InChI InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C07849 InChIKey GZHFODJQISUKAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07851 SMILE CN1CCC[NH+]=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1 C20H29N2O3 1 Marvin 26.1 7 2026-09-18 -C07851 InChI InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/p+1 C20H29N2O3 1 Marvin 26.1 7 2026-09-18 -C07851 InChIKey DUDKAZCAISNGQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07852 SMILE CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 -C07852 InChI InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3/p+1 C23H30NO3 1 Marvin 26.1 7 2026-09-18 -C07852 InChIKey QPCVHQBVMYCJOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07853 SMILE C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 C22H26NO3 1 Marvin 26.1 7 2026-09-18 -C07853 InChI InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 C22H26NO3 1 Marvin 26.1 7 2026-09-18 -C07853 InChIKey HOOSGZJRQIVJSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07861 SMILE CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36NO 1 Marvin 26.1 7 2026-09-18 -C07861 InChI InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 C21H36NO 1 Marvin 26.1 7 2026-09-18 -C07861 InChIKey NPRHVSBSZMAEIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07862 SMILE [I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36INO 0 Marvin 26.1 7 2026-09-18 -C07862 InChI InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36INO 0 Marvin 26.1 7 2026-09-18 -C07862 InChIKey VFEDLMLHAGASHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07864 SMILE COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3O3S 0 Marvin 26.1 7 2026-09-18 -C07864 InChI InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) C18H21N3O3S 0 Marvin 26.1 7 2026-09-18 -C07864 InChIKey YREYEVIYCVEVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07865 SMILE [Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-18 -C07865 InChI InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/q;+1 C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-18 -C07865 InChIKey NBTJODGYIZLGAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07866 SMILE O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12 C19H20N2O3 0 Marvin 26.1 7 2026-09-18 -C07866 InChI InChI=1S/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2 C19H20N2O3 0 Marvin 26.1 7 2026-09-18 -C07866 InChIKey UKTAZPQNNNJVKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07868 SMILE CC[NH+](CC)CCN=C(O)c1cc(Cl)c(N)cc1OC C14H23ClN3O2 1 Marvin 26.1 7 2026-09-18 -C07868 InChI InChI=1S/C14H22ClN3O2/c1-4-18(5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)20-3/h8-9H,4-7,16H2,1-3H3,(H,17,19)/p+1 C14H23ClN3O2 1 Marvin 26.1 7 2026-09-18 -C07868 InChIKey TTWJBBZEZQICBI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07870 SMILE O.[Bi+3].Oc1ccccc1C([O-])=O C7H7BiO4 2 Marvin 26.1 7 2026-09-18 -C07870 InChI InChI=1S/C7H6O3.Bi.H2O/c8-6-4-2-1-3-5(6)7(9)10;;/h1-4,8H,(H,9,10);;1H2/q;+3;/p-1 C7H7BiO4 2 Marvin 26.1 7 2026-09-18 -C07870 InChIKey ZREIPSZUJIFJNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07871 SMILE [O-]C(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C28H28N2O2 0 Marvin 26.1 7 2026-09-18 -C07871 InChI InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) C28H28N2O2 0 Marvin 26.1 7 2026-09-18 -C07871 InChIKey UFIVBRCCIRTJTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07872 SMILE CCOC(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C30H33N2O2 1 Marvin 26.1 7 2026-09-18 -C07872 InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3/p+1 C30H33N2O2 1 Marvin 26.1 7 2026-09-18 -C07872 InChIKey HYPPXZBJBPSRLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07874 SMILE CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O C20H37O7S -1 Marvin 26.1 7 2026-09-18 -C07874 InChI InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/p-1 C20H37O7S -1 Marvin 26.1 7 2026-09-18 -C07874 InChIKey HNSDLXPSAYFUHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07875 SMILE CCCCOC(=O)c1ccc(N)cc1 C11H15NO2 0 Marvin 26.1 7 2026-09-18 -C07875 InChI InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 C11H15NO2 0 Marvin 26.1 7 2026-09-18 -C07875 InChIKey IUWVALYLNVXWKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07876 SMILE O.O.[Mg++] H4MgO2 2 Marvin 26.1 7 2026-09-18 -C07876 InChI InChI=1S/Mg.2H2O/h;2*1H2/q+2;; H4MgO2 2 Marvin 26.1 7 2026-09-18 -C07876 InChIKey VTHJTEIRLNZDEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07877 SMILE CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl C13H20ClN2O2 1 Marvin 26.1 7 2026-09-18 -C07877 InChI InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1 C13H20ClN2O2 1 Marvin 26.1 7 2026-09-18 -C07877 InChIKey VDANGULDQQJODZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07879 SMILE CCCCOc1cc(C(O)=NCC[NH+](CC)CC)c2ccccc2n1 C20H30N3O2 1 Marvin 26.1 7 2026-09-18 -C07879 InChI InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1 C20H30N3O2 1 Marvin 26.1 7 2026-09-18 -C07879 InChIKey PUFQVTATUTYEAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C07880 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C07880 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-18 -C07881 SMILE CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1 C18H28NO2 1 Marvin 26.1 7 2026-09-18 -C07881 InChI InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1 C18H28NO2 1 Marvin 26.1 7 2026-09-18 -C07881 InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07884 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 -C07884 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 -C07884 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -C07886 SMILE Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 C11H11BrN5 1 Marvin 26.1 7 2026-09-18 -C07886 InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/p+1 C11H11BrN5 1 Marvin 26.1 7 2026-09-18 -C07886 InChIKey XYLJNLCSTIOKRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07887 SMILE CCCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-18 -C07887 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1 C18H29N2O 1 Marvin 26.1 7 2026-09-18 -C07887 InChIKey LEBVLXFERQHONN-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -C07888 SMILE ClCCN(CCCl)P1(=O)NCCCO1 C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 -C07888 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-18 -C07888 InChIKey CMSMOCZEIVJLDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07889 SMILE C[NH2+]C(C)(C)Cc1ccccc1 C11H18N 1 Marvin 26.1 7 2026-09-18 -C07889 InChI InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1 C11H18N 1 Marvin 26.1 7 2026-09-18 -C07889 InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07890 SMILE COc1ccc(OC)c(c1)C(O)CN=C([O-])C[NH3+] C12H18N2O4 0 Marvin 26.1 7 2026-09-18 -C07890 InChI InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16) C12H18N2O4 0 Marvin 26.1 7 2026-09-18 -C07890 InChIKey PTKSEFOSCHHMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07892 SMILE CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -C07892 InChI InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -C07892 InChIKey DQKXQSGTHWVTAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07894 SMILE [Cl-].CC[NH+](CC)CCOC(=O)c1ccc(N)cc1 C13H21ClN2O2 0 Marvin 26.1 7 2026-09-18 -C07894 InChI InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H C13H21ClN2O2 0 Marvin 26.1 7 2026-09-18 -C07894 InChIKey HCBIBCJNVBAKAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07895 SMILE CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-18 -C07895 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-18 -C07895 InChIKey CAJIGINSTLKQMM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07898 SMILE [Cl-].C(C1=[NH+]CCN1)c1cccc2ccccc12 C14H15ClN2 0 Marvin 26.1 7 2026-09-18 -C07898 InChI InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H C14H15ClN2 0 Marvin 26.1 7 2026-09-18 -C07898 InChIKey DJDFFEBSKJCGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07899 SMILE [O-]C1=NC(=[NH2+])OC1c1ccccc1 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -C07899 InChI InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -C07899 InChIKey NRNCYVBFPDDJNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07904 SMILE C[C@H]1[C@@H](OCC[NH+]1C)c1ccccc1 C12H18NO 1 Marvin 26.1 7 2026-09-18 -C07904 InChI InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1 C12H18NO 1 Marvin 26.1 7 2026-09-18 -C07904 InChIKey MFOCDFTXLCYLKU-CMPLNLGQSA-O Marvin 26.1 7 2026-09-18 -C07905 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -C07905 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -C07905 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07906 SMILE [Cl-].C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 -C07906 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 -C07906 InChIKey LAZPBGZRMVRFKY-HNCPQSOCSA-N Marvin 26.1 7 2026-09-18 -C07908 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1 C23H31NO7 0 Marvin 26.1 7 2026-09-18 -C07908 InChI InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ C23H31NO7 0 Marvin 26.1 7 2026-09-18 -C07908 InChIKey RTGDFNSFWBGLEC-SYZQJQIISA-N Marvin 26.1 7 2026-09-18 -C07909 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-18 -C07909 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-18 -C07909 InChIKey QFJCIRLUMZQUOT-VEBSQZLYSA-N Marvin 26.1 7 2026-09-18 -C07910 SMILE [O-]C1=NC(=O)C(CC1)N1C(=O)c2ccccc2C1=O C13H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C07910 InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/p-1 C13H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C07910 InChIKey UEJJHQNACJXSKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07911 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C07911 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C07911 InChIKey DLNKOYKMWOXYQA-CBAPKCEASA-O Marvin 26.1 7 2026-09-18 -C07912 SMILE C1C[NH+]=C(N1)C1CCCc2ccccc12 C13H17N2 1 Marvin 26.1 7 2026-09-18 -C07912 InChI InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1 C13H17N2 1 Marvin 26.1 7 2026-09-18 -C07912 InChIKey BYJAVTDNIXVSPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07913 SMILE Cc1cc(cc(C)c1CC1=[NH+]CCN1)C(C)(C)C C16H25N2 1 Marvin 26.1 7 2026-09-18 -C07913 InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1 C16H25N2 1 Marvin 26.1 7 2026-09-18 -C07913 InChIKey HUCJFAOMUPXHDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07914 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C07914 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C07914 InChIKey IXHBTMCLRNMKHZ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -C07915 SMILE CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28NO4 1 Marvin 26.1 7 2026-09-18 -C07915 InChI InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1 C17H28NO4 1 Marvin 26.1 7 2026-09-18 -C07915 InChIKey BQIPXWYNLPYNHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07919 SMILE COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3 C40H48N2O6 2 Marvin 26.1 7 2026-09-18 -C07919 InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 C40H48N2O6 2 Marvin 26.1 7 2026-09-18 -C07919 InChIKey JFXBEKISTKFVAB-AJQTZOPKSA-N Marvin 26.1 7 2026-09-18 -C07921 SMILE CC([NH3+])(Cc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C07921 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C07921 InChIKey NHTGHBARYWONDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -C07927 SMILE CCCC(C)(COC([O-])=N)COC([O-])=NC(C)C C12H22N2O4 -2 Marvin 26.1 7 2026-09-18 -C07927 InChI InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/p-2 C12H22N2O4 -2 Marvin 26.1 7 2026-09-18 -C07927 InChIKey OFZCIYFFPZCNJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07928 SMILE OCC(O)COc1ccc(Cl)cc1 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InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+; C14H9N4NaO5 0 Marvin 26.1 7 2026-09-18 -C07933 InChIKey KSRLIXGNPXAZHD-HAZZGOGXSA-M Marvin 26.1 7 2026-09-18 -C07934 SMILE Cc1cc(C)cc(OCC2CN=C([O-])O2)c1 C12H14NO3 -1 Marvin 26.1 7 2026-09-18 -C07934 InChI InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/p-1 C12H14NO3 -1 Marvin 26.1 7 2026-09-18 -C07934 InChIKey IMWZZHHPURKASS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07935 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1C C18H24NO 1 Marvin 26.1 7 2026-09-18 -C07935 InChI InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1 C18H24NO 1 Marvin 26.1 7 2026-09-18 -C07935 InChIKey QVYRGXJJSLMXQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07937 SMILE FC(F)(F)Oc1ccc2NC(=[NH2+])Sc2c1 C8H6F3N2OS 1 Marvin 26.1 7 2026-09-18 -C07937 InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/p+1 C8H6F3N2OS 1 Marvin 26.1 7 2026-09-18 -C07937 InChIKey FTALBRSUTCGOEG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07939 SMILE [Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2 C10H18ClN 0 Marvin 26.1 7 2026-09-18 -C07939 InChI InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H C10H18ClN 0 Marvin 26.1 7 2026-09-18 -C07939 InChIKey WOLHOYHSEKDWQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07941 SMILE OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1 C21H30NO 1 Marvin 26.1 7 2026-09-18 -C07941 InChI InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/p+1 C21H30NO 1 Marvin 26.1 7 2026-09-18 -C07941 InChIKey YSXKPIUOCJLQIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07943 SMILE CCN(CC)C(=O)C(=C\c1cc(O)c([O-])c(c1)[N+]([O-])=O)\C#N C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 -C07943 InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5+ C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 -C07943 InChIKey JRURYQJSLYLRLN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-18 -C07949 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-18 -C07949 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-18 -C07949 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07952 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-18 -C07952 InChI InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-18 -C07952 InChIKey FBSMERQALIEGJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07953 SMILE C[NH+](C)CC\C=C1\c2ccccc2Sc2ccc(Cl)cc12 C18H19ClNS 1 Marvin 26.1 7 2026-09-18 -C07953 InChI InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7- C18H19ClNS 1 Marvin 26.1 7 2026-09-18 -C07953 InChIKey WSPOMRSOLSGNFJ-AUWJEWJLSA-O Marvin 26.1 7 2026-09-18 -C07955 SMILE CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-18 -C07955 InChI InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3/p+1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-18 -C07955 InChIKey LRWSFOSWNAQHHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07956 SMILE CCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-18 -C07956 InChI InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3/p+1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-18 -C07956 InChIKey VIQCGTZFEYDQMR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07964 SMILE [Li+].[Li+].OC([O-])=O CHLi2O3 1 Marvin 26.1 7 2026-09-18 -C07964 InChI InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-1 CHLi2O3 1 Marvin 26.1 7 2026-09-18 -C07964 InChIKey XGZVUEUWXADBQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C07965 SMILE CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C([O-])=O C22H36N2O5S 0 Marvin 26.1 7 2026-09-18 -C07965 InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 C22H36N2O5S 0 Marvin 26.1 7 2026-09-18 -C07965 InChIKey COKMIXFXJJXBQG-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -C07966 SMILE COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C C26H33FNO5 -1 Marvin 26.1 7 2026-09-18 -C07966 InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1 C26H33FNO5 -1 Marvin 26.1 7 2026-09-18 -C07966 InChIKey SEERZIQQUAZTOL-ANMDKAQQSA-M Marvin 26.1 7 2026-09-18 -C07967 SMILE [O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-18 -C07967 InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H/p-2 C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-18 -C07967 InChIKey JFIOVJDNOJYLKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07968 SMILE CCN(CC)C(=O)N1CC[NH+](C)CC1 C10H22N3O 1 Marvin 26.1 7 2026-09-18 -C07968 InChI InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1 C10H22N3O 1 Marvin 26.1 7 2026-09-18 -C07968 InChIKey RCKMWOKWVGPNJF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07970 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)O[C@@H](C)[C@@H]1O.CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 C95H146O28 0 Marvin 26.1 7 2026-09-18 -C07970 InChI InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1 C95H146O28 0 Marvin 26.1 7 2026-09-18 -C07970 InChIKey SPBDXSGPUHCETR-MVGRHBATSA-N Marvin 26.1 7 2026-09-18 -C07971 SMILE COP(=O)(OC)C(O)C(Cl)(Cl)Cl C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-18 -C07971 InChI InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-18 -C07971 InChIKey NFACJZMKEDPNKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07973 SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-18 -C07973 InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-18 -C07973 InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C07974 SMILE Cc1ccc(cc1[NH+]=C(O)c1cccc(NC([O-])=[NH+]c2cccc(c2)C([O-])=[NH+]c2cc(ccc2C)C([O-])=[NH+]c2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C([O-])=[NH+]c1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-18 -C07974 InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-5 C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-18 -C07974 InChIKey FIAFUQMPZJWCLV-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C07982 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25ClN2 0 Marvin 26.1 7 2026-09-18 -C07982 InChI InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H C19H25ClN2 0 Marvin 26.1 7 2026-09-18 -C07982 InChIKey XZZXIYZZBJDEEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07995 SMILE [Mg++].Oc1ccccc1C([O-])=O.Oc1ccccc1C([O-])=O C14H10MgO6 0 Marvin 26.1 7 2026-09-18 -C07995 InChI InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2 C14H10MgO6 0 Marvin 26.1 7 2026-09-18 -C07995 InChIKey MQHWFIOJQSCFNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C07996 SMILE CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)C[C@@H]2[NH+](CCc3cc(OC)c(OC)cc23)C1 C29H40N2O4 2 Marvin 26.1 7 2026-09-18 -C07996 InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1 C29H40N2O4 2 Marvin 26.1 7 2026-09-18 -C07996 InChIKey XXLZPUYGHQWHRN-RPBOFIJWSA-P Marvin 26.1 7 2026-09-18 -C07997 SMILE NC(CCC[NH3+])(C(F)F)C([O-])=O C6H12F2N2O2 0 Marvin 26.1 7 2026-09-18 -C07997 InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) C6H12F2N2O2 0 Marvin 26.1 7 2026-09-18 -C07997 InChIKey VLCYCQAOQCDTCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C07999 SMILE [O-][N+](=O)c1ccc(\C=N\N2CCOC2=O)o1 C8H7N3O5 0 Marvin 26.1 7 2026-09-18 -C07999 InChI InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ C8H7N3O5 0 Marvin 26.1 7 2026-09-18 -C07999 InChIKey PLHJDBGFXBMTGZ-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 -C08001 SMILE OCC1CS[As](S1)c1ccc(NC2=[NH+]C(=N)NC(=[NH2+])[N-]2)cc1 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-18 -C08001 InChI InChI=1S/C12H14AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H4-,14,15,16,17,18,19)/q-1/p+2 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-18 -C08001 InChIKey GJDYLPNDAGBZNQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C08002 SMILE CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+]([O-])=O C10H13N3O5S 0 Marvin 26.1 7 2026-09-18 -C08002 InChI InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ C10H13N3O5S 0 Marvin 26.1 7 2026-09-18 -C08002 InChIKey ARFHIAQFJWUCFH-IZZDOVSWSA-N Marvin 26.1 7 2026-09-18 -C08005 SMILE CCN1N=NN(CC[NH+]2CCC(COC)(CC2)N(C(=O)CC)c2ccccc2)C1=O C21H33N6O3 1 Marvin 26.1 7 2026-09-18 -C08005 InChI InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1 C21H33N6O3 1 Marvin 26.1 7 2026-09-18 -C08005 InChIKey IDBPHNDTYPBSNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08007 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-18 -C08007 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-18 -C08007 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-18 -C08010 SMILE C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@@H]2[NH3+] C16H24NO 1 Marvin 26.1 7 2026-09-18 -C08010 InChI InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1 C16H24NO 1 Marvin 26.1 7 2026-09-18 -C08010 InChIKey VTMVHDZWSFQSQP-VBNZEHGJSA-O Marvin 26.1 7 2026-09-18 -C08012 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 C23H32NO2 1 Marvin 26.1 7 2026-09-18 -C08012 InChI InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1 C23H32NO2 1 Marvin 26.1 7 2026-09-18 -C08012 InChIKey XBMIVRRWGCYBTQ-AVRDEDQJSA-O Marvin 26.1 7 2026-09-18 -C08014 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 C17H24NO 1 Marvin 26.1 7 2026-09-18 -C08014 InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1/t14-,16+,17+/m0/s1 C17H24NO 1 Marvin 26.1 7 2026-09-18 -C08014 InChIKey JAQUASYNZVUNQP-USXIJHARSA-O Marvin 26.1 7 2026-09-18 -C08018 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C08018 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C08018 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-18 -C08019 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C08019 InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/p+1/t12-,15+,16+,17-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C08019 InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-O Marvin 26.1 7 2026-09-18 -C08021 SMILE CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC C20H29N2O5 1 Marvin 26.1 7 2026-09-18 -C08021 InChI InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1 C20H29N2O5 1 Marvin 26.1 7 2026-09-18 -C08021 InChIKey ZTVQQQVZCWLTDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08022 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 -C08022 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 -C08022 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08024 SMILE COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C08024 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C08024 InChIKey LLPOLZWFYMWNKH-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 -C08026 SMILE [Cl-].COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22ClNO4 0 Marvin 26.1 7 2026-09-18 -C08026 InChI InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1 C18H22ClNO4 0 Marvin 26.1 7 2026-09-18 -C08026 InChIKey MUZQPDBAOYKNLO-RKXJKUSZSA-N Marvin 26.1 7 2026-09-18 -C08027 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C08027 InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/p+1/t16-,19+,20+,21-/m1/s1 C21H26NO3 1 Marvin 26.1 7 2026-09-18 -C08027 InChIKey WJBLNOPPDWQMCH-MBPVOVBZSA-O Marvin 26.1 7 2026-09-18 -C08029 SMILE [Cl-].C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-18 -C08029 InChI InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/p-2/t10-,14-,15+,17+,22+;/m1./s1 C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-18 -C08029 InChIKey VZQARNDJLLWXGL-CCHMMTNSSA-L Marvin 26.1 7 2026-09-18 -C08031 SMILE CCCCCCCCCCCCOS([O-])(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C52H97NO18S 0 Marvin 26.1 7 2026-09-18 -C08031 InChI InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 C52H97NO18S 0 Marvin 26.1 7 2026-09-18 -C08031 InChIKey AWMFUEJKWXESNL-JZBHMOKNSA-N Marvin 26.1 7 2026-09-18 -C08032 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-18 -C08032 InChI InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/p-2/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-18 -C08032 InChIKey WTHRRGMBUAHGNI-MJWHERSYSA-L Marvin 26.1 7 2026-09-18 -C08033 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O C34H50N4O9S 0 Marvin 26.1 7 2026-09-18 -C08033 InChI InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31+,32-/m1/s1 C34H50N4O9S 0 Marvin 26.1 7 2026-09-18 -C08033 InChIKey SUYRLXYYZQTJHF-PSUTZUHDSA-N Marvin 26.1 7 2026-09-18 -C08034 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-18 -C08034 InChI InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/p-2/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-18 -C08034 InChIKey PPKJUHVNTMYXOD-HVWWIRKTSA-L Marvin 26.1 7 2026-09-18 -C08037 SMILE [Cl-].C[N+](C)([*])Cc1ccccc1 C9H13ClN 0 Marvin 26.1 7 2026-09-18 -C08038 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-18 -C08038 InChI InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/p+2/t;2*2-,3-,4+,5-/m.11/s1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-18 -C08038 InChIKey YZIYKJHYYHPJIB-UUPCJSQJSA-P Marvin 26.1 7 2026-09-18 -C08039 SMILE [O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-18 -C08039 InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2/p-2 C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-18 -C08039 InChIKey ACGUYXCXAPNIKK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C08040 SMILE [K+].I[I-]I I3K 0 Marvin 26.1 7 2026-09-18 -C08040 InChI InChI=1S/I3.K/c1-3-2;/q-1;+1 I3K 0 Marvin 26.1 7 2026-09-18 -C08040 InChIKey DKNPRRRKHAEUMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08042 SMILE [O-]C(=[NH2+])N\N=C\c1ccc(o1)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -C08042 InChI InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -C08042 InChIKey IAIWVQXQOWNYOU-FPYGCLRLSA-N Marvin 26.1 7 2026-09-18 -C08046 SMILE [O-]S([O-])(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O15S 2 Marvin 26.1 7 2026-09-18 -C08046 InChI InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1 C18H40N4O15S 2 Marvin 26.1 7 2026-09-18 -C08046 InChIKey OOYGSFOGFJDDHP-KMCOLRRFSA-P Marvin 26.1 7 2026-09-18 -C08050 SMILE Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-18 -C08050 InChI InChI=1S/C9H9N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3/q-1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-18 -C08050 InChIKey IQWXRHQBRWRAEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08051 SMILE [Na+].CC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-18 -C08051 InChI InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-18 -C08051 InChIKey PQMSFAORUFMASU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08052 SMILE CCN1N=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C12H9N2O5 -1 Marvin 26.1 7 2026-09-18 -C08052 InChI InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/p-1 C12H9N2O5 -1 Marvin 26.1 7 2026-09-18 -C08052 InChIKey VDUWPHTZYNWKRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08053 SMILE [Cl-].CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-18 -C08053 InChI InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H/p-1 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-18 -C08053 InChIKey KXEBLAPZMOQCKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08054 SMILE [Cl-].COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-18 -C08054 InChI InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/p-1 C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-18 -C08054 InChIKey IDIIJJHBXUESQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08055 SMILE [Na+].Nc1ccc(C([O-])=O)c(O)c1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-18 -C08055 InChI InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-18 -C08055 InChIKey FVVDKUPCWXUVNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08057 SMILE [NH3+][C@@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -C08057 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -C08057 InChIKey DYDCUQKUCUHJBH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -C08059 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CC[NH+](CC4)C4CCCC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C47H64N4O12 0 Marvin 26.1 7 2026-09-18 -C08059 InChI InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 C47H64N4O12 0 Marvin 26.1 7 2026-09-18 -C08059 InChIKey WDZCUPBHRAEYDL-GZAUEHORSA-N Marvin 26.1 7 2026-09-18 -C08060 SMILE c1ccc2c(c1)[nH]c1ccccc21 C12H9N 0 Marvin 26.1 7 2026-09-18 -C08060 InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C12H9N 0 Marvin 26.1 7 2026-09-18 -C08060 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08061 SMILE Nc1ccccc1-c1cccc(O)c1O C12H11NO2 0 Marvin 26.1 7 2026-09-18 -C08061 InChI InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C12H11NO2 0 Marvin 26.1 7 2026-09-18 -C08061 InChIKey WPDDFIBFWKUENN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08062 SMILE Nc1ccccc1C(=O)\C=C/C=C(/O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-18 -C08062 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3-,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-18 -C08062 InChIKey AFPIGEHQFVBSJA-TZFLZTJBSA-M Marvin 26.1 7 2026-09-18 -C08063 SMILE O=C1CCC(=O)CC1 C6H8O2 0 Marvin 26.1 7 2026-09-18 -C08063 InChI InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-18 -C08063 InChIKey DCZFGQYXRKMVFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08064 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 -C08064 InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 -C08064 InChIKey HGUVPEBGCAVWID-KETMJRJWSA-M Marvin 26.1 7 2026-09-18 -C08065 SMILE Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-18 -C08065 InChI InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-18 -C08065 InChIKey SWLMUYACZKCSHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08066 SMILE [O-][N+]([O-])=O.Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-18 -C08066 InChI InChI=1S/C19H17Cl3N2S.NO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;/q;-1/p+1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-18 -C08066 InChIKey USRJXFMVWJSSBF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08067 SMILE C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12 C23H28N 1 Marvin 26.1 7 2026-09-18 -C08067 InChI InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1 C23H28N 1 Marvin 26.1 7 2026-09-18 -C08067 InChIKey ABJKWBDEJIDSJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08068 SMILE Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-18 -C08068 InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-18 -C08068 InChIKey LEZWWPYKPKIXLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08069 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-18 -C08069 InChI InChI=1S/C18H15Cl3N2O.NO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;/q;-1/p+1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-18 -C08069 InChIKey OKHLIYJAUVITMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08070 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-18 -C08070 InChI InChI=1S/C18H14Cl4N2O.NO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;/q;-1/p+1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-18 -C08070 InChIKey WTYHETMSCLHETQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08071 SMILE C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22N 1 Marvin 26.1 7 2026-09-18 -C08071 InChI InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+ C21H22N 1 Marvin 26.1 7 2026-09-18 -C08071 InChIKey OZGNYLLQHRPOBR-DHZHZOJOSA-O Marvin 26.1 7 2026-09-18 -C08072 SMILE [Cl-].C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22ClN 0 Marvin 26.1 7 2026-09-18 -C08072 InChI InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+; C21H22ClN 0 Marvin 26.1 7 2026-09-18 -C08072 InChIKey OLUNPKFOFGZHRT-YGCVIUNWSA-N Marvin 26.1 7 2026-09-18 -C08073 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-18 -C08073 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-18 -C08073 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-18 -C08074 SMILE Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-18 -C08074 InChI InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/p+1/b24-18+ C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-18 -C08074 InChIKey QRJJEGAJXVEBNE-HKOYGPOVSA-O Marvin 26.1 7 2026-09-18 -C08075 SMILE [O-][N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-18 -C08075 InChI InChI=1S/C18H13Cl4N3O.NO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;/q;-1/p+1/b24-18+; C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-18 -C08075 InChIKey UXNNFNBWDNTYDI-NDUABGMUSA-O Marvin 26.1 7 2026-09-18 -C08076 SMILE Clc1ccc(CSC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-18 -C08076 InChI InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-18 -C08076 InChIKey AFNXATANNDIXLG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08079 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-18 -C08079 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-18 -C08079 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-18 -C08080 SMILE CC(C)[NH+]1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-18 -C08080 InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/p+1/t23-,26-/m0/s1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-18 -C08080 InChIKey BLSQLHNBWJLIBQ-OZXSUGGESA-O Marvin 26.1 7 2026-09-18 -C08082 SMILE Clc1sccc1COC(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -C08082 InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/p+1 C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -C08082 InChIKey QXHHHPZILQDDPS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08086 SMILE CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-18 -C08086 InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/p-1/t21-,23-,24+/m0/s1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-18 -C08086 InChIKey YMARZQAQMVYCKC-OEMFJLHTSA-M Marvin 26.1 7 2026-09-18 -C08087 SMILE CS([O-])(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-18 -C08087 InChI InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)/p-1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-18 -C08087 InChIKey MEPNHSOMXMALDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08088 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2[C@@](O1)(C#CC1CC1)C(F)(F)F C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-18 -C08088 InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-18 -C08088 InChIKey XPOQHMRABVBWPR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C08089 SMILE [O-]S([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O8S -4 Marvin 26.1 7 2026-09-18 -C08089 InChI InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/p-4/t28-,29+,31+,32-,33+;/m1./s1 C36H45N5O8S -4 Marvin 26.1 7 2026-09-18 -C08089 InChIKey NUBQKPWHXMGDLP-BDEHJDMKSA-J Marvin 26.1 7 2026-09-18 -C08090 SMILE C\C=C(\C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 C18H18O2 0 Marvin 26.1 7 2026-09-18 -C08090 InChI InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ C18H18O2 0 Marvin 26.1 7 2026-09-18 -C08090 InChIKey NFDFQCUYFHCNBW-SCGPFSFSSA-N Marvin 26.1 7 2026-09-18 -C08091 SMILE CS([O-])(=O)=O.Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-18 -C08091 InChI InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/p-1/t22-,23+,26-,27-,29+;/m0./s1 C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-18 -C08091 InChIKey NQHXCOAXSHGTIA-SKXNDZRYSA-M Marvin 26.1 7 2026-09-18 -C08092 SMILE CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H28N2O4 0 Marvin 26.1 7 2026-09-18 -C08092 InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 C16H28N2O4 0 Marvin 26.1 7 2026-09-18 -C08092 InChIKey VSZGPKBBMSAYNT-RRFJBIMHSA-N Marvin 26.1 7 2026-09-18 -C08093 SMILE OP([O-])([O-])=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-18 -C08093 InChI InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/p-2/t13-,14+,15+;/m0./s1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-18 -C08093 InChIKey PGZUMBJQJWIWGJ-ONAKXNSWSA-L Marvin 26.1 7 2026-09-18 -C08094 SMILE [Cl-].CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22ClN 0 Marvin 26.1 7 2026-09-18 -C08094 InChI InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H C12H22ClN 0 Marvin 26.1 7 2026-09-18 -C08094 InChIKey OZBDFBJXRJWNAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08095 SMILE CC([O-])=N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C12H19N4O7 -1 Marvin 26.1 7 2026-09-18 -C08095 InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/p-1/t5-,6+,8+,9+,10+/m0/s1 C12H19N4O7 -1 Marvin 26.1 7 2026-09-18 -C08095 InChIKey ARAIBEBZBOPLMB-UFGQHTETSA-M Marvin 26.1 7 2026-09-18 -C08098 SMILE [Na+].Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-18 -C08098 InChI InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-2/t9-,12-;/m1./s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-18 -C08098 InChIKey FLKYBGKDCCEQQM-WYUVZMMLSA-L Marvin 26.1 7 2026-09-18 -C08099 SMILE O.CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C08099 InChI InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/p-1/t10-,11-,15-;/m1./s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C08099 InChIKey AVGYWQBCYZHHPN-CYJZLJNKSA-M Marvin 26.1 7 2026-09-18 -C08100 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08100 InChI InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-2/t12-,15-;/m1./s1 C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08100 InChIKey VUFGUVLLDPOSBC-XRZFDKQNSA-L Marvin 26.1 7 2026-09-18 -C08101 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08101 InChI InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-2/t13-,16-;/m1./s1 C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08101 InChIKey VGEOUKPOQQEQSX-OALZAMAHSA-L Marvin 26.1 7 2026-09-18 -C08102 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](OC=O)c1ccccc1)C2=O)C([O-])=O C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08102 InChI InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-2/t12-,14-,17-;/m1./s1 C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-18 -C08102 InChIKey ICZOIXFFVKYXOM-YCLOEFEOSA-L Marvin 26.1 7 2026-09-18 -C08103 SMILE CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-18 -C08103 InChI InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-2/t13-,15+/m1/s1 C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-18 -C08103 InChIKey SNBUBQHDYVFSQF-HIFRSBDPSA-L Marvin 26.1 7 2026-09-18 -C08104 SMILE [Na+].CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-18 -C08104 InChI InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-2/t13-,15+;/m1./s1 C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-18 -C08104 InChIKey BITQGIOJQWZUPL-PBCQUBLHSA-L Marvin 26.1 7 2026-09-18 -C08105 SMILE [Na+].[Na+].O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-18 -C08105 InChI InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-3/t11-,13-,16-;;/m1../s1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-18 -C08105 InChIKey NAXFZVGOZUWLEP-RFXDPDBWSA-K Marvin 26.1 7 2026-09-18 -C08106 SMILE [Na+].CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-18 -C08106 InChI InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-3/t14-,16+;/m1./s1 C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-18 -C08106 InChIKey GNWUOVJNSFPWDD-XMZRARIVSA-K Marvin 26.1 7 2026-09-18 -C08107 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C(=O)OC(C)OC(C)=O)\c1ccco1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-18 -C08107 InChI InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/p-2/b23-13-/t10?,14-,18-/m1/s1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-18 -C08107 InChIKey KEJCWVGMRLCZQQ-YJBYXUATSA-L Marvin 26.1 7 2026-09-18 -C08108 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-18 -C08108 InChI InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-3/b19-9-;/t10-,14-;/m1./s1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-18 -C08108 InChIKey URDOHUPGIOGTKV-JTBFTWTJSA-K Marvin 26.1 7 2026-09-18 -C08109 SMILE O.[NH3+][C@@H](C([O-])=N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-18 -C08109 InChI InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/p-1/t10-,11-,12+;/m1./s1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-18 -C08109 InChIKey GPYKKBAAPVOCIW-HSASPSRMSA-M Marvin 26.1 7 2026-09-18 -C08110 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C08110 InChI InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/p-1/b18-7-/t8-,12-/m1/s1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C08110 InChIKey RTXOFQZKPXMALH-GHXIOONMSA-M Marvin 26.1 7 2026-09-18 -C08111 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 -C08111 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 -C08111 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-18 -C08112 SMILE [Na+].CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-18 -C08112 InChI InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-3/t15-,16-,22-;/m1./s1 C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-18 -C08112 InChIKey NCFTXMQPRQZFMZ-WERGMSTESA-K Marvin 26.1 7 2026-09-18 -C08113 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-18 -C08113 InChI InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-18 -C08113 InChIKey AZZMGZXNTDTSME-JUZDKLSSSA-M Marvin 26.1 7 2026-09-18 -C08114 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C([O-])=O C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-18 -C08114 InChI InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/p-1/b19-8-/t9-,13-/m1/s1 C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-18 -C08114 InChIKey WYUSVOMTXWRGEK-HBWVYFAYSA-M Marvin 26.1 7 2026-09-18 -C08115 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C(=O)OC(C)OC(=O)OC(C)C C21H27N5O9S2 0 Marvin 26.1 7 2026-09-18 -C08115 InChI InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 C21H27N5O9S2 0 Marvin 26.1 7 2026-09-18 -C08115 InChIKey LTINZAODLRIQIX-FBXRGJNPSA-N Marvin 26.1 7 2026-09-18 -C08117 SMILE [O-]C(=O)C\C=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-18 -C08117 InChI InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/p-2/b6-1-/t10-,13-/m1/s1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-18 -C08117 InChIKey UNJFKXSSGBWRBZ-BJCIPQKHSA-L Marvin 26.1 7 2026-09-18 -C08118 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-18 -C08118 InChI InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-18 -C08118 InChIKey ADLFUPFRVXCDMO-LIGXYSTNSA-M Marvin 26.1 7 2026-09-18 -C08122 SMILE CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27N3O7S 0 Marvin 26.1 7 2026-09-18 -C08122 InChI InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 C21H27N3O7S 0 Marvin 26.1 7 2026-09-18 -C08122 InChIKey PFOLLRNADZZWEX-FFGRCDKISA-N Marvin 26.1 7 2026-09-18 -C08123 SMILE [Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-18 -C08123 InChI InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/p-1/t11?,13-,14-,15+,18-;/m1./s1 C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-18 -C08123 InChIKey IWVTXAGTHUECPN-ANBBSHPLSA-M Marvin 26.1 7 2026-09-18 -C08124 SMILE [Na+].CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-18 -C08124 InChI InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1 C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-18 -C08124 InChIKey AYAPZOUDXCDGIF-FRFVDRIFSA-M Marvin 26.1 7 2026-09-18 -C08126 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C08126 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C08126 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -C08127 SMILE C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C08127 InChI InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C08127 InChIKey BPKAHTKRCLCHEA-UBFJEZKGSA-N Marvin 26.1 7 2026-09-18 -C08129 SMILE [Ca++].OC([O-])=O CHCaO3 1 Marvin 26.1 7 2026-09-18 -C08129 InChI InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHCaO3 1 Marvin 26.1 7 2026-09-18 -C08129 InChIKey VTYYLEPIZMXCLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08130 SMILE [Cl-].[Cl-].[Ca++] CaCl2 0 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7 2026-09-18 -C08152 InChI InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 C22H28O3 0 Marvin 26.1 7 2026-09-18 -C08152 InChIKey IMONTRJLAWHYGT-ZCPXKWAGSA-N Marvin 26.1 7 2026-09-18 -C08153 SMILE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C21H28O2 0 Marvin 26.1 7 2026-09-18 -C08153 InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 -C08153 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N Marvin 26.1 7 2026-09-18 -C08154 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C C28H44O3 0 Marvin 26.1 7 2026-09-18 -C08154 InChI InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 C28H44O3 0 Marvin 26.1 7 2026-09-18 -C08154 InChIKey JKWKMORAXJQQSR-MOPIKTETSA-N Marvin 26.1 7 2026-09-18 -C08155 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 C27H34O3 0 Marvin 26.1 7 2026-09-18 -C08155 InChI InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1 C27H34O3 0 Marvin 26.1 7 2026-09-18 -C08155 InChIKey UBWXUGDQUBIEIZ-QNTYDACNSA-N Marvin 26.1 7 2026-09-18 -C08156 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 C27H40O3 0 Marvin 26.1 7 2026-09-18 -C08156 InChI InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 C27H40O3 0 Marvin 26.1 7 2026-09-18 -C08156 InChIKey HPFVBGJFAYZEBE-ZLQWOROUSA-N Marvin 26.1 7 2026-09-18 -C08157 SMILE CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C26H40O3 0 Marvin 26.1 7 2026-09-18 -C08157 InChI InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 C26H40O3 0 Marvin 26.1 7 2026-09-18 -C08157 InChIKey VOCBWIIFXDYGNZ-IXKNJLPQSA-N Marvin 26.1 7 2026-09-18 -C08158 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O3 0 Marvin 26.1 7 2026-09-18 -C08158 InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-18 -C08158 InChIKey PDMMFKSKQVNJMI-BLQWBTBKSA-N Marvin 26.1 7 2026-09-18 -C08159 SMILE CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N C17H19N5 0 Marvin 26.1 7 2026-09-18 -C08159 InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 C17H19N5 0 Marvin 26.1 7 2026-09-18 -C08159 InChIKey YBBLVLTVTVSKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08160 SMILE CC(O)(CS(=O)(=O)c1ccc(F)cc1)C([O-])=[NH+]c1ccc(C#N)c(c1)C(F)(F)F C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-18 -C08160 InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-18 -C08160 InChIKey LKJPYSCBVHEWIU-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -C08161 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC[NH+](CC)CCOc1ccc(cc1)C(=C(/Cl)c1ccccc1)\c1ccccc1 C32H34ClNO8 -2 Marvin 26.1 7 2026-09-18 -C08161 InChI InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/b26-25-; C32H34ClNO8 -2 Marvin 26.1 7 2026-09-18 -C08161 InChIKey PYTMYKVIJXPNBD-OQKDUQJOSA-L Marvin 26.1 7 2026-09-18 -C08162 SMILE C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C20H24O2 0 Marvin 26.1 7 2026-09-18 -C08162 InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 C20H24O2 0 Marvin 26.1 7 2026-09-18 -C08162 InChIKey BFYIZQONLCFLEV-DAELLWKTSA-N Marvin 26.1 7 2026-09-18 -C08163 SMILE N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1 C17H11N5 0 Marvin 26.1 7 2026-09-18 -C08163 InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H C17H11N5 0 Marvin 26.1 7 2026-09-18 -C08163 InChIKey HPJKCIUCZWXJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08164 SMILE CC1(C)N=C([O-])N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-18 -C08164 InChI InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/p-1 C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-18 -C08164 InChIKey XWXYUMMDTVBTOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08166 SMILE C[NH+](C)CCOc1ccc(cc1)C(=C(\CCCl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-18 -C08166 InChI InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25- C26H29ClNO 1 Marvin 26.1 7 2026-09-18 -C08166 InChIKey XFCLJVABOIYOMF-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 -C08169 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 -C08169 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 -C08169 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08171 SMILE [Na+].[O-]C(=O)c1ccccc1[S-] C7H4NaO2S -1 Marvin 26.1 7 2026-09-18 -C08171 InChI InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-2 C7H4NaO2S -1 Marvin 26.1 7 2026-09-18 -C08171 InChIKey HBAIZOJDXAXWHS-UHFFFAOYSA-L 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[Na+].[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP([O-])([O-])=O C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-18 -C08175 InChI InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1 C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-18 -C08175 InChIKey PLCQGRYPOISRTQ-FCJDYXGNSA-L Marvin 26.1 7 2026-09-18 -C08176 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 C29H42O6 0 Marvin 26.1 7 2026-09-18 -C08176 InChI InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 C29H42O6 0 Marvin 26.1 7 2026-09-18 -C08176 InChIKey DLVOSEUFIRPIRM-KAQKJVHQSA-N Marvin 26.1 7 2026-09-18 -C08178 SMILE [Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33NaO8 0 Marvin 26.1 7 2026-09-18 -C08178 InChI InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 C25H33NaO8 0 Marvin 26.1 7 2026-09-18 -C08178 InChIKey HHZQLQREDATOBM-CODXZCKSSA-M Marvin 26.1 7 2026-09-18 -C08179 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 C24H32O6 0 Marvin 26.1 7 2026-09-18 -C08179 InChI InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C24H32O6 0 Marvin 26.1 7 2026-09-18 -C08179 InChIKey PLBHSZGDDKCEHR-LFYFAGGJSA-N Marvin 26.1 7 2026-09-18 -C08180 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H30O6 0 Marvin 26.1 7 2026-09-18 -C08180 InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 -C08180 InChIKey LRJOMUJRLNCICJ-JZYPGELDSA-N Marvin 26.1 7 2026-09-18 -C08182 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H38O6 0 Marvin 26.1 7 2026-09-18 -C08182 InChI InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 C27H38O6 0 Marvin 26.1 7 2026-09-18 -C08182 InChIKey HUMXXHTVHHLNRO-KAJVQRHHSA-N Marvin 26.1 7 2026-09-18 -C08183 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C08183 InChI InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C08183 InChIKey YNDXUCZADRHECN-JNQJZLCISA-N Marvin 26.1 7 2026-09-18 -C08184 SMILE CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O C25H31FO8 0 Marvin 26.1 7 2026-09-18 -C08184 InChI InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 C25H31FO8 0 Marvin 26.1 7 2026-09-18 -C08184 InChIKey XGMPVBXKDAHORN-RBWIMXSLSA-N Marvin 26.1 7 2026-09-18 -C08185 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C30H41FO7 0 Marvin 26.1 7 2026-09-18 -C08185 InChI InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 C30H41FO7 0 Marvin 26.1 7 2026-09-18 -C08185 InChIKey TZIZWYVVGLXXFV-FLRHRWPCSA-N Marvin 26.1 7 2026-09-18 -C08186 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-18 -C08186 InChI InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-18 -C08186 InChIKey SYWHXTATXSMDSB-GSLJADNHSA-N Marvin 26.1 7 2026-09-18 -C08187 SMILE CC[NH+]=C([O-])N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](CC=C)C1 C26H39N5O2 2 Marvin 26.1 7 2026-09-18 -C08187 InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1 C26H39N5O2 2 Marvin 26.1 7 2026-09-18 -C08187 InChIKey KORNTPPJEAJQIU-KJXAQDMKSA-P Marvin 26.1 7 2026-09-18 -C08192 SMILE CCC(C)C(N=C([O-])C(C)N=C([O-])C(CC(O)=O)N=C([O-])C(C)N=C([O-])C([NH3+])Cc1ccc(O)cc1)C([O-])=NC(Cc1ccccc1)C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(CO)C(O)=NC(Cc1ccc(O)cc1)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=NC(CCC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=O)C([O-])=NC(C(C)CC)C([O-])=NC(CCSC)C([O-])=NC(CO)C([O-])=NC(CCCNC(N)=[NH2+])C(O)=N C149H221N44O42S -25 Marvin 26.1 7 2026-09-18 -C08192 InChI InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/p-25 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InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 -C08289 InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C08290 SMILE [NH3+][C@@H](CC1=NC(=[NH2+])NC=C1)C([O-])=O C7H11N4O2 1 Marvin 26.1 7 2026-09-18 -C08290 InChI InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/p+1/t5-/m0/s1 C7H11N4O2 1 Marvin 26.1 7 2026-09-18 -C08290 InChIKey LIRGSTWGMWYHBN-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -C08291 SMILE C[NH2+]C[C@H](N)C([O-])=O C4H10N2O2 0 Marvin 26.1 7 2026-09-18 -C08291 InChI InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-18 -C08291 InChIKey UJVHVMNGOZXSOZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -C08292 SMILE [NH3+]C(C1CC1=C)C([O-])=O C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C08292 InChI InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C08292 InChIKey MPIZVHPMGFWKMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08294 SMILE [NH3+][C@@H](CCOC(=O)C([O-])=O)C([O-])=O C6H8NO6 -1 Marvin 26.1 7 2026-09-18 -C08294 InChI InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C6H8NO6 -1 Marvin 26.1 7 2026-09-18 -C08294 InChIKey VKKDEHWBBKSWQQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C08295 SMILE C\C=C\S(=O)C[C@H]([NH3+])C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-18 -C08295 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-18 -C08295 InChIKey OKYHUOHBRKWCQJ-FTJYXMLISA-N Marvin 26.1 7 2026-09-18 -C08296 SMILE [NH3+][C@@H](CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 -C08296 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1/t2-/m0/s1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 -C08296 InChIKey ASNFTDCKZKHJSW-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C08298 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C08298 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C08298 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-18 -C08299 SMILE C[NH+](C)CCc1c[nH]c2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -C08299 InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -C08299 InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08300 SMILE C[C@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C08300 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C08300 InChIKey DLNKOYKMWOXYQA-IONNQARKSA-O Marvin 26.1 7 2026-09-18 -C08301 SMILE C[C@H]([NH3+])C(=O)c1ccccc1 C9H12NO 1 Marvin 26.1 7 2026-09-18 -C08301 InChI InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1 C9H12NO 1 Marvin 26.1 7 2026-09-18 -C08301 InChIKey PUAQLLVFLMYYJJ-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 -C08302 SMILE C[NH+](C)CCc1c[nH]c2ccccc12 C12H17N2 1 Marvin 26.1 7 2026-09-18 -C08302 InChI InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1 C12H17N2 1 Marvin 26.1 7 2026-09-18 -C08302 InChIKey DMULVCHRPCFFGV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08303 SMILE CC(C)=CCNC(N)=[NH2+] C6H14N3 1 Marvin 26.1 7 2026-09-18 -C08303 InChI InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1 C6H14N3 1 Marvin 26.1 7 2026-09-18 -C08303 InChIKey UVMLHMAIUVSYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08304 SMILE C[NH+](C)Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 -C08304 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 -C08304 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08305 SMILE C\C=N\N(C)C=O C4H8N2O 0 Marvin 26.1 7 2026-09-18 -C08305 InChI InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ C4H8N2O 0 Marvin 26.1 7 2026-09-18 -C08305 InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -C08306 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-18 -C08306 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-18 -C08306 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08307 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2O[C@@H]([C@@H](C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 -C08307 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+/t24-,25+/m0/s1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 -C08307 InChIKey KVYNYRIOAYQBFK-AIIPJEMGSA-O Marvin 26.1 7 2026-09-18 -C08308 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCNC(N)=[NH2+])cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C([O-])=NCCCCNC(N)=[NH2+] C29H40N8O5 0 Marvin 26.1 7 2026-09-18 -C08308 InChI InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1 C29H40N8O5 0 Marvin 26.1 7 2026-09-18 -C08308 InChIKey LRLXAXGCQUOKIO-LHYVIZPNSA-N Marvin 26.1 7 2026-09-18 -C08309 SMILE COc1ccc2[nH]cc(CC[NH+](C)C)c2c1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 -C08309 InChI InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 -C08309 InChIKey ZSTKHSQDNIGFLM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C08310 SMILE C[NH2+]CCc1cc(OC)c(OC)c(OC)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-18 -C08310 InChI InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1 C12H20NO3 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InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m1/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -C08314 InChIKey VACHUYIREGFMSP-IAGOWNOFSA-M Marvin 26.1 7 2026-09-18 -C08315 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C08315 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5+,8-7+,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -C08315 InChIKey CUXYLFPMQMFGPL-WPOADVJFSA-M Marvin 26.1 7 2026-09-18 -C08316 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 -C08316 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C22H41O2 -1 Marvin 26.1 7 2026-09-18 -C08316 InChIKey DPUOLQHDNGRHBS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -C08317 SMILE OCCCCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -C08317 InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -C08317 InChIKey ZDHCZVWCTKTBRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08318 SMILE CCCCC\C=C/C\C=C/[C@H](O)CCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -C08318 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21/h6-7,11,14,17,19H,2-5,8-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b7-6-,14-11-/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -C08318 InChIKey UKRXAPMQXXXXTD-QMEIEYGNSA-M Marvin 26.1 7 2026-09-18 -C08319 SMILE CCCC\C=C\C=C\C=C/CCCCC(=O)CCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C08319 InChI InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/p-1/b6-5+,8-7+,10-9- C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C08319 InChIKey DTRGDWOPRCXRET-WPOADVJFSA-M Marvin 26.1 7 2026-09-18 -C08320 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O2 -1 Marvin 26.1 7 2026-09-18 -C08320 InChI 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Marvin 26.1 7 2026-09-18 -C08417 InChI InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C15H20NO9S2 -1 Marvin 26.1 7 2026-09-18 -C08417 InChIKey CKIJIGYDFNXSET-LFHLZQBKSA-M Marvin 26.1 7 2026-09-18 -C08418 SMILE CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C10H18NO9S2 -1 Marvin 26.1 7 2026-09-18 -C08418 InChI InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 C10H18NO9S2 -1 Marvin 26.1 7 2026-09-18 -C08418 InChIKey WGIQZGDVCQDPTG-GBMPTNJUSA-M Marvin 26.1 7 2026-09-18 -C08419 SMILE CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 -C08419 InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1 C12H22NO10S3 -1 Marvin 26.1 7 2026-09-18 -C08419 InChIKey GMMLNKINDDUDCF-SISVVIKZSA-M Marvin 26.1 7 2026-09-18 -C08420 SMILE CS(=O)\C=C\CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -C08420 InChI InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 C12H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -C08420 InChIKey ZFLXCZJBYSPSKU-HFUPMICZSA-M Marvin 26.1 7 2026-09-18 -C08422 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08422 InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08422 InChIKey CSMYCLLHRFFFLG-ABVFHMHLSA-M Marvin 26.1 7 2026-09-18 -C08423 SMILE COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08423 InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08423 InChIKey IIAGSABLXRZUSE-UFRBAHOGSA-M Marvin 26.1 7 2026-09-18 -C08424 SMILE COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08424 InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -C08424 InChIKey PKKMITFKYRCCOL-CMZRPVNOSA-M Marvin 26.1 7 2026-09-18 -C08425 SMILE OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C11H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -C08425 InChI InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1 C11H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -C08425 InChIKey MYHSVHWQEVDFQT-ILPXZUKPSA-M Marvin 26.1 7 2026-09-18 -C08426 SMILE OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -C08426 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -C08426 InChIKey WWBNBPSEKLOHJU-LPUQOGTASA-M Marvin 26.1 7 2026-09-18 -C08427 SMILE OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 -C08427 InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 -C08427 InChIKey PHZOWSSBXJXFOR-HOQQJHGQSA-M Marvin 26.1 7 2026-09-18 -C08428 SMILE OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S([O-])(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-18 -C08428 InChI InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-2/t11-,13-,14+,15-,16+/m1/s1 C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-18 -C08428 InChIKey JZFQZINWXSEVSO-JZYAIQKZSA-L Marvin 26.1 7 2026-09-18 -C08429 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H13N2O9P -2 Marvin 26.1 7 2026-09-18 -C08429 InChI InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/p-2/t7-,8-,9-,10-/m1/s1 C11H13N2O9P -2 Marvin 26.1 7 2026-09-18 -C08429 InChIKey LLSDPYFONVWVGW-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 -C08430 SMILE Nc1nc(O)nc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C10H15N3O8 0 Marvin 26.1 7 2026-09-18 -C08430 InChI InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 C10H15N3O8 0 Marvin 26.1 7 2026-09-18 -C08430 InChIKey JJWYIMQKLTVAGZ-SYCVNHKBSA-N Marvin 26.1 7 2026-09-18 -C08431 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -C08431 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -C08431 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-18 -C08432 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -C08432 InChI InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -C08432 InChIKey MIKUYHXYGGJMLM-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -C08433 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3[C@H]2[C@]2(CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6cccc(OC)c6N(C2)[C@@]58O[C@@H]34)C1 C43H50N4O6 2 Marvin 26.1 7 2026-09-18 -C08433 InChI InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 C43H50N4O6 2 Marvin 26.1 7 2026-09-18 -C08433 InChIKey RZBFPDQKWUWUCK-SFUBKHQQSA-P Marvin 26.1 7 2026-09-18 -C08434 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 -C08434 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 -C08434 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08435 SMILE CC(C)=CCn1cnc(N)c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-18 -C08435 InChI InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 C10H13N5 0 Marvin 26.1 7 2026-09-18 -C08435 InChIKey BEPGTHDUUROBHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08437 SMILE NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=NC(=[NH2+])N1 C10H16N4O7 0 Marvin 26.1 7 2026-09-18 -C08437 InChI InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 C10H16N4O7 0 Marvin 26.1 7 2026-09-18 -C08437 InChIKey KGNGTSCIQCLKEH-SYCVNHKBSA-N Marvin 26.1 7 2026-09-18 -C08438 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 -C08438 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64-/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 -C08438 InChIKey CIORWBWIBBPXCG-YFYLCZILSA-H Marvin 26.1 7 2026-09-18 -C08439 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 -C08439 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 -C08439 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-18 -C08440 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCCNC(N)=[NH2+])C([O-])=O C15H32N9O8PS -2 Marvin 26.1 7 2026-09-18 -C08440 InChI InChI=1S/C15H34N9O8PS/c1-9(12(25)23-11(14(27)28)6-2-3-7-20-15(17)18)22-13(26)10(16)5-4-8-21-33(19,29)24-34(30,31)32/h9-11H,2-8,16H2,1H3,(H12,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32)/p-2/t9-,10-,11-,33?/m0/s1 C15H32N9O8PS -2 Marvin 26.1 7 2026-09-18 -C08440 InChIKey HMBZVTCLCRFPIZ-MQLLGTBWSA-L Marvin 26.1 7 2026-09-18 -C08441 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)C\N=C(\O)/C(=C/c2ccccc2)/N(C)C1=O C22H29N4O4 -1 Marvin 26.1 7 2026-09-18 -C08441 InChI InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/p-1/b18-12-/t15-,17-/m0/s1 C22H29N4O4 -1 Marvin 26.1 7 2026-09-18 -C08441 InChIKey SIIRBDOFKDACOK-LFXZBHHUSA-M Marvin 26.1 7 2026-09-18 -C08442 SMILE CC[C@@]1(C)Oc2cc([C@@H](O)[C@H]([NH2+]C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=NCC([O-])=O)c(cc2O)[S@](=O)C[C@@H](O)C[C@H]([NH3+])C([O-])=O C28H40N5O12S -3 Marvin 26.1 7 2026-09-18 -C08442 InChI InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/p-3/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1 C28H40N5O12S -3 Marvin 26.1 7 2026-09-18 -C08442 InChIKey QRLBQXQEGMBXFM-JHIHKWCFSA-K Marvin 26.1 7 2026-09-18 -C08443 SMILE CC(C)[C@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 -C08443 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23+,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 -C08443 InChIKey DXSSRYMIERAMNG-CBOQKSEWSA-J Marvin 26.1 7 2026-09-18 -C08445 SMILE C=CCCCCC\C=C/CC#CC#CC(=O)C=C C17H20O 0 Marvin 26.1 7 2026-09-18 -C08445 InChI InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10- C17H20O 0 Marvin 26.1 7 2026-09-18 -C08445 InChIKey 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InChI=1S/C14H15NO8/c16-8-5-3-1-4-13(23-2-22-4)9(17)6(3)14(21)15-7(5)10(18)12(20)11(8)19/h1,5,7-8,10-12,16-20H,2H2,(H,15,21)/p-1/t5-,7-,8-,10+,11+,12+/m1/s1 C14H14NO8 -1 Marvin 26.1 7 2026-09-18 -C08535 InChIKey VREZDOWOLGNDPW-ALTGWBOUSA-M Marvin 26.1 7 2026-09-18 -C08536 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3O[C@@H](O)c4cc5OCOc5cc4[C@@]23C=C1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 -C08536 InChI InChI=1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,17-,18+/m1/s1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 -C08536 InChIKey KLJOYDMUWKSYBP-YNBLHMCPSA-O Marvin 26.1 7 2026-09-18 -C08537 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C30H32N2O19 -2 Marvin 26.1 7 2026-09-18 -C08537 InChI InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p-2/t12-,14-,17+,18+,19-,20-,21-,22+,23-,24+,29-,30+/m0/s1 C30H32N2O19 -2 Marvin 26.1 7 2026-09-18 -C08537 InChIKey ATSKDYKYMQVTGH-POBNKHOBSA-L Marvin 26.1 7 2026-09-18 -C08538 SMILE [O-]C(=O)[C@@H]1C\C(=C/C=O)C=C([NH2+]1)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -C08538 InChI InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/b5-1-/t7-/m0/s1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -C08538 InChIKey YQDKULBMDMPFLH-FSRBREEPSA-M Marvin 26.1 7 2026-09-18 -C08539 SMILE Oc1cc2C[C@@H](C([O-])=O)[N+](=CC=C3C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)c2cc1O C18H15N2O8 -1 Marvin 26.1 7 2026-09-18 -C08539 InChI InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)/p-1/t11-,13-/m0/s1 C18H15N2O8 -1 Marvin 26.1 7 2026-09-18 -C08539 InChIKey XHJKHSXHWJCBLX-AAEUAGOBSA-M Marvin 26.1 7 2026-09-18 -C08540 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08540 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08540 InChIKey DHHFDKNIEVKVKS-FMOSSLLZSA-M Marvin 26.1 7 2026-09-18 -C08541 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C30H35N2O18 -1 Marvin 26.1 7 2026-09-18 -C08541 InChI InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1 C30H35N2O18 -1 Marvin 26.1 7 2026-09-18 -C08541 InChIKey JFSHCYUNIKQIPE-XAZCMKEVSA-M Marvin 26.1 7 2026-09-18 -C08542 SMILE COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)C([O-])=O)ccc1O C40H40N2O22 -2 Marvin 26.1 7 2026-09-18 -C08542 InChI InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 C40H40N2O22 -2 Marvin 26.1 7 2026-09-18 -C08542 InChIKey MPMOZJNSLITZSA-VSOFAJKKSA-L Marvin 26.1 7 2026-09-18 -C08543 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1O C18H17N2O8 -1 Marvin 26.1 7 2026-09-18 -C08543 InChI InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 C18H17N2O8 -1 Marvin 26.1 7 2026-09-18 -C08543 InChIKey YSNPSKZBOQYUHH-AFUNOPLTSA-M Marvin 26.1 7 2026-09-18 -C08544 SMILE OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08544 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08544 InChIKey YUDKHXMQDKVDGU-FMOSSLLZSA-M Marvin 26.1 7 2026-09-18 -C08545 SMILE CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O C37H66O7 0 Marvin 26.1 7 2026-09-18 -C08545 InChI InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 C37H66O7 0 Marvin 26.1 7 2026-09-18 -C08545 InChIKey DAEFUOXKPZLQMM-AUDZWCKFSA-N Marvin 26.1 7 2026-09-18 -C08546 SMILE C\C=C(/C)COC(=O)C(\C)=C\C C10H16O2 0 Marvin 26.1 7 2026-09-18 -C08546 InChI InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -C08546 InChIKey QJXVZKLQKPUDPW-XVYDYJIPSA-N Marvin 26.1 7 2026-09-18 -C08547 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)[N+]4=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -C08547 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -C08547 InChIKey PZVSGHKONASTEC-WPUGSIMNSA-M Marvin 26.1 7 2026-09-18 -C08548 SMILE OCCC[C@H](\[NH+]=C/C=C1\C[C@@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C08548 InChI InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-1/b8-3-,15-4-/t9-,11+/m0/s1 C14H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C08548 InChIKey RVPIQBBRHBAQKG-CFJJVPNFSA-M Marvin 26.1 7 2026-09-18 -C08549 SMILE [O-]C(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O6 -1 Marvin 26.1 7 2026-09-18 -C08549 InChI InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p-1/t10-,11-/m0/s1 C14H15N2O6 -1 Marvin 26.1 7 2026-09-18 -C08549 InChIKey RJIIQBYZGJSODH-QWRGUYRKSA-M Marvin 26.1 7 2026-09-18 -C08550 SMILE CC(O)(CC([O-])=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C36H39N2O23 -3 Marvin 26.1 7 2026-09-18 -C08550 InChI InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/p-3/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1 C36H39N2O23 -3 Marvin 26.1 7 2026-09-18 -C08550 InChIKey GTTSBGCXUNBAOH-ZQHVOMFASA-K Marvin 26.1 7 2026-09-18 -C08551 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08551 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-18 -C08551 InChIKey DHHFDKNIEVKVKS-RYGANQNKSA-M Marvin 26.1 7 2026-09-18 -C08552 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -C08552 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -C08552 InChIKey BRMDRKOAVZEJCS-WPUGSIMNSA-M Marvin 26.1 7 2026-09-18 -C08553 SMILE CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O C33H60O8 0 Marvin 26.1 7 2026-09-18 -C08553 InChI InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1 C33H60O8 0 Marvin 26.1 7 2026-09-18 -C08553 InChIKey RFJUKGGHUDCGDN-QWWQXMGCSA-N Marvin 26.1 7 2026-09-18 -C08554 SMILE CS(=O)CCC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7S -1 Marvin 26.1 7 2026-09-18 -C08554 InChI InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-1/b8-2-,15-4- C14H17N2O7S -1 Marvin 26.1 7 2026-09-18 -C08554 InChIKey KRWNKOCPQBHMPM-CEEUPZOTSA-M Marvin 26.1 7 2026-09-18 -C08555 SMILE [O-]C(=O)CC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C13H12N2O8 -2 Marvin 26.1 7 2026-09-18 -C08555 InChI InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-2/b6-1-,14-2- C13H12N2O8 -2 Marvin 26.1 7 2026-09-18 -C08555 InChIKey YHGOPYILBIAFGW-PVOBATAUSA-L Marvin 26.1 7 2026-09-18 -C08556 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1 C17H18N2O5 0 Marvin 26.1 7 2026-09-18 -C08556 InChI InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8- C17H18N2O5 0 Marvin 26.1 7 2026-09-18 -C08556 InChIKey LWXJBFFPVPUUSL-JEUDWDASSA-N Marvin 26.1 7 2026-09-18 -C08557 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1O C17H18N2O6 0 Marvin 26.1 7 2026-09-18 -C08557 InChI InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6- C17H18N2O6 0 Marvin 26.1 7 2026-09-18 -C08557 InChIKey PDKFHZWVCCZUIF-YJHWCPSBSA-N Marvin 26.1 7 2026-09-18 -C08558 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-18 -C08558 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-18 -C08558 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-18 -C08559 SMILE [O-]C(=O)[C@@H](\N=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)c1cc([O-])no1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-18 -C08559 InChI InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b6-1-,15-2-/t8-,11-/m0/s1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-18 -C08559 InChIKey AVQHQGYBRFPNMT-JOPLDPTKSA-K Marvin 26.1 7 2026-09-18 -C08560 SMILE [O-]C(=O)[C@H](CC1=CC(=O)OC(=C1)C([O-])=O)\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H14N2O10 -2 Marvin 26.1 7 2026-09-18 -C08560 InChI InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-2/b8-1-,19-2-/t10-,12-/m0/s1 C18H14N2O10 -2 Marvin 26.1 7 2026-09-18 -C08560 InChIKey XWXLDVGDOHFZSG-XLBCKWNQSA-L Marvin 26.1 7 2026-09-18 -C08561 SMILE OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-18 -C08561 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-18 -C08561 InChIKey SQRUWMQAWMLKPR-DZEUPHNYSA-N Marvin 26.1 7 2026-09-18 -C08562 SMILE [NH3+][C@@H](Cc1c[n+](C=CC2=CC(=N[C@@H](C2)C([O-])=O)C([O-])=O)c[nH]1)C([O-])=O C15H15N4O6 -1 Marvin 26.1 7 2026-09-18 -C08562 InChI InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-1/t10-,12-/m0/s1 C15H15N4O6 -1 Marvin 26.1 7 2026-09-18 -C08562 InChIKey OROLDOQHKPWCGQ-JQWIXIFHSA-M Marvin 26.1 7 2026-09-18 -C08563 SMILE [O-]C(=O)[C@@H]1CC2=C(C(=O)OC(=C2)C([O-])=O)[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H12N2O10 -2 Marvin 26.1 7 2026-09-18 -C08563 InChI InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/t10-,11-/m0/s1 C18H12N2O10 -2 Marvin 26.1 7 2026-09-18 -C08563 InChIKey KAUZSNIDLZSFSR-QWRGUYRKSA-L Marvin 26.1 7 2026-09-18 -C08564 SMILE O[C@@H]1C[C@@H](C([O-])=O)[N+](C1)=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O7 -1 Marvin 26.1 7 2026-09-18 -C08564 InChI InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/p-1/t8-,10+,11+/m1/s1 C14H15N2O7 -1 Marvin 26.1 7 2026-09-18 -C08564 InChIKey GVARXLMKUDMZFN-MIMYLULJSA-M Marvin 26.1 7 2026-09-18 -C08565 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C08565 InChI InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b11-5-,19-6-/t13-,15-/m0/s1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C08565 InChIKey MBFJCQLVRQZZOV-MRHCINOSSA-M Marvin 26.1 7 2026-09-18 -C08566 SMILE [O-]C(=O)C\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C11H11N2O6 -1 Marvin 26.1 7 2026-09-18 -C08566 InChI InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-1/b6-1-,12-2-/t8-/m0/s1 C11H11N2O6 -1 Marvin 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InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1 C11H20O2 0 Marvin 26.1 7 2026-09-18 -C08571 InChIKey PHXATPHONSXBIL-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -C08572 SMILE CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O C39H68O7 0 Marvin 26.1 7 2026-09-18 -C08572 InChI InChI=1S/C39H68O7/c1-4-5-6-7-8-15-18-21-24-35(44-31(3)40)36-27-28-38(46-36)37-26-25-34(45-37)33(41)23-20-17-14-12-10-9-11-13-16-19-22-32-29-30(2)43-39(32)42/h29-30,33-38,41H,4-28H2,1-3H3/t30-,33+,34+,35-,36+,37+,38+/m0/s1 C39H68O7 0 Marvin 26.1 7 2026-09-18 -C08572 InChIKey JQOYPOSGHDJFLI-AVNCTIOFSA-N Marvin 26.1 7 2026-09-18 -C08573 SMILE CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O C25H28O4 0 Marvin 26.1 7 2026-09-18 -C08573 InChI InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+ C25H28O4 0 Marvin 26.1 7 2026-09-18 -C08573 InChIKey PEKZTKWPHQWTIM-KPKJPENVSA-N Marvin 26.1 7 2026-09-18 -C08574 SMILE Oc1ccc(cc1)-c1ccc2c([O-])cc(O)cc2[o+]1 C15H10O4 0 Marvin 26.1 7 2026-09-18 -C08574 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) C15H10O4 0 Marvin 26.1 7 2026-09-18 -C08574 InChIKey ZKMZBAABQFUXFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08575 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C08575 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C08575 InChIKey VGONRPRFJVEJKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08576 SMILE Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 C15H10O6 0 Marvin 26.1 7 2026-09-18 -C08576 InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C15H10O6 0 Marvin 26.1 7 2026-09-18 -C08576 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-18 -C08577 SMILE Oc1cc2O\C(=C/c3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 C15H10O7 0 Marvin 26.1 7 2026-09-18 -C08577 InChI InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C15H10O7 0 Marvin 26.1 7 2026-09-18 -C08577 InChIKey ACAAVKGSTVOIQB-BASWHVEKSA-N Marvin 26.1 7 2026-09-18 -C08578 SMILE Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C08578 InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -C08578 InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N Marvin 26.1 7 2026-09-18 -C08579 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 -C08579 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 -C08579 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-18 -C08580 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 -C08580 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H52O4 0 Marvin 26.1 7 2026-09-18 -C08580 InChIKey MQZIGYBFDRPAKN-UWFIBFSHSA-N Marvin 26.1 7 2026-09-18 -C08581 SMILE 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InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/p+1/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 C34H48NO12 1 Marvin 26.1 7 2026-09-18 -C08655 InChIKey GMSKTJVHWUUOMY-UHBPHNCFSA-O Marvin 26.1 7 2026-09-18 -C08656 SMILE C[C@@]12CCC[C@@]34C(O[C@@H](C[C@H]13)[C@@]13CC[C@@H](C[C@@H]41)C(=C)[C@H]3O)N(CCO)C2 C22H33NO3 0 Marvin 26.1 7 2026-09-18 -C08656 InChI InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17-,18?,19?,20-,21?,22+/m0/s1 C22H33NO3 0 Marvin 26.1 7 2026-09-18 -C08656 InChIKey RLXRCZIALRMBJR-BVCZADSNSA-N Marvin 26.1 7 2026-09-18 -C08657 SMILE CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33C1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC C35H44N2O10 0 Marvin 26.1 7 2026-09-18 -C08657 InChI InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31?,32-,33+,34-,35+/m0/s1 C35H44N2O10 0 Marvin 26.1 7 2026-09-18 -C08657 InChIKey ZXTOPWJFZABXSX-BMRUPKHXSA-N Marvin 26.1 7 2026-09-18 -C08658 SMILE C\C=C(/C)C(=O)O[C@@H]1[C@H]2C3C4[NH+](C)C[C@]5(C)C[C@H](O)C[C@]44[C@H]([C@@H]1OC(=O)C(\C)=C\C)[C@@]3(CC2=C)C[C@H](O)[C@]54O C31H44NO7 1 Marvin 26.1 7 2026-09-18 -C08658 InChI InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/p+1/b15-8+,16-9+/t18-,19-,20+,21?,22+,23+,24+,25?,28?,29-,30-,31-/m0/s1 C31H44NO7 1 Marvin 26.1 7 2026-09-18 -C08658 InChIKey PISLVTVZMHAKFK-TTZVMPPPSA-O Marvin 26.1 7 2026-09-18 -C08659 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C32H47N2O8 1 Marvin 26.1 7 2026-09-18 -C08659 InChI InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/p+1/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 C32H47N2O8 1 Marvin 26.1 7 2026-09-18 -C08659 InChIKey NNDHDYDFEDRMGH-CAEIVAEBSA-O Marvin 26.1 7 2026-09-18 -C08660 SMILE C[C@]12CCC[C@]3(C4OCC[NH+]4C1)[C@@H]2CC[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08660 InChI InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18?,19?,20-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08660 InChIKey KWVIBDAKHDJCNY-CDEDFBIUSA-O Marvin 26.1 7 2026-09-18 -C08661 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC([O-])=N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@H](OC)[C@H]23)C14 C36H51N3O10 0 Marvin 26.1 7 2026-09-18 -C08661 InChI InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 C36H51N3O10 0 Marvin 26.1 7 2026-09-18 -C08661 InChIKey ZBALYAJAWGGUCX-OVHFASGNSA-N Marvin 26.1 7 2026-09-18 -C08662 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5C6=O)[C@@](O)([C@@H](OC)[C@H]23)C14)OC C36H47N2O10 1 Marvin 26.1 7 2026-09-18 -C08662 InChI InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H47N2O10 1 Marvin 26.1 7 2026-09-18 -C08662 InChIKey VBFGMIUWGBSAGV-UCFHPTPSSA-O Marvin 26.1 7 2026-09-18 -C08663 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC C33H46NO12 1 Marvin 26.1 7 2026-09-18 -C08663 InChI InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/p+1/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 C33H46NO12 1 Marvin 26.1 7 2026-09-18 -C08663 InChIKey GPTAWZLFSGYZGC-JDMPSTDXSA-O Marvin 26.1 7 2026-09-18 -C08664 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)C14 C36H52NO11 1 Marvin 26.1 7 2026-09-18 -C08664 InChI InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/p+1/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34?,35-,36+/m1/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-18 -C08664 InChIKey CYIFGHJXUWZGSW-JKFZCQOVSA-O Marvin 26.1 7 2026-09-18 -C08665 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08665 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08665 InChIKey MODXUQZMEBLSJD-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 -C08666 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C23H38NO5 1 Marvin 26.1 7 2026-09-18 -C08666 InChI InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-18 -C08666 InChIKey WCEASIFXIDFWHE-JPAZAREGSA-O Marvin 26.1 7 2026-09-18 -C08667 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14 C21H34NO4 1 Marvin 26.1 7 2026-09-18 -C08667 InChI InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/p+1/t11-,12+,13+,14-,15+,16-,17?,18-,19+,20?,21+/m0/s1 C21H34NO4 1 Marvin 26.1 7 2026-09-18 -C08667 InChIKey AIQHURFKXYCRCF-UXUIWBNESA-O Marvin 26.1 7 2026-09-18 -C08668 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H53N2O11 1 Marvin 26.1 7 2026-09-18 -C08668 InChI InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/p+1/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1 C37H53N2O11 1 Marvin 26.1 7 2026-09-18 -C08668 InChIKey SVMCGAKQNRLCHV-RIBDQKFBSA-O Marvin 26.1 7 2026-09-18 -C08669 SMILE C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC\C1=C/C(=O)OCC[NH+](C)C C24H42NO4 1 Marvin 26.1 7 2026-09-18 -C08669 InChI InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 C24H42NO4 1 Marvin 26.1 7 2026-09-18 -C08669 InChIKey JKPVSFQJGXEMSU-CHEGSHICSA-O Marvin 26.1 7 2026-09-18 -C08670 SMILE C[C@@H]1[C@H]2[C@H](CC\C1=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O C24H40NO4 1 Marvin 26.1 7 2026-09-18 -C08670 InChI InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 C24H40NO4 1 Marvin 26.1 7 2026-09-18 -C08670 InChIKey GMHWATCMBXIANN-IOJUAHGHSA-O Marvin 26.1 7 2026-09-18 -C08671 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C25H40NO6 1 Marvin 26.1 7 2026-09-18 -C08671 InChI InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-18 -C08671 InChIKey ZEBMMHUDQRRILP-WZSMAATHSA-O Marvin 26.1 7 2026-09-18 -C08672 SMILE C[C@@H]1[C@@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCC[NH+]4C5)[C@@H]3CC2)C1=O C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08672 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,19+,20+,21-,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08672 InChIKey BGZNEAVTIQGRHL-SHOKWQLJSA-O Marvin 26.1 7 2026-09-18 -C08673 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 -C08673 InChI InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 -C08673 InChIKey GFWYSOWSJXKFFQ-ITNXDDNLSA-O Marvin 26.1 7 2026-09-18 -C08674 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])C(C)CC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 -C08674 InChI InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/p+1/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 -C08674 InChIKey JCUPDVBWNHFOAD-LVBPXUMQSA-O Marvin 26.1 7 2026-09-18 -C08675 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@H]23)C14 C26H42NO7 1 Marvin 26.1 7 2026-09-18 -C08675 InChI InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19?,20-,21+,22?,23+,24-,25+,26?/m1/s1 C26H42NO7 1 Marvin 26.1 7 2026-09-18 -C08675 InChIKey XTLROSDJDZHIIK-OLCATKHESA-O Marvin 26.1 7 2026-09-18 -C08676 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C24H40NO7 1 Marvin 26.1 7 2026-09-18 -C08676 InChI InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1 C24H40NO7 1 Marvin 26.1 7 2026-09-18 -C08676 InChIKey BMZNJVXOLCBDPZ-AXCJZLSHSA-O Marvin 26.1 7 2026-09-18 -C08677 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2 C33H46NO9 1 Marvin 26.1 7 2026-09-18 -C08677 InChI InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/p+1/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 C33H46NO9 1 Marvin 26.1 7 2026-09-18 -C08677 InChIKey REVYTWNGZDPRKE-UWZYQZSNSA-O Marvin 26.1 7 2026-09-18 -C08678 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08678 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08678 InChIKey JVBLTQQBEQQLEV-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 -C08679 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)C14 C27H42NO8 1 Marvin 26.1 7 2026-09-18 -C08679 InChI InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/p+1/t15-,16+,17+,18?,19+,20-,21+,22?,23+,24+,25-,26-,27?/m1/s1 C27H42NO8 1 Marvin 26.1 7 2026-09-18 -C08679 InChIKey DTTPWCNKTMQMTE-UCGWXKSJSA-O Marvin 26.1 7 2026-09-18 -C08680 SMILE CC[NH+]1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08680 InChI InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/p+1/t13-,14?,15-,16+,17-,18-,19?,20+,21+,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08680 InChIKey OVXLNQAYPUEDSI-WAIMHRRWSA-O Marvin 26.1 7 2026-09-18 -C08681 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)C14 C38H51N2O10 1 Marvin 26.1 7 2026-09-18 -C08681 InChI InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/p+1/t20?,22-,23-,25+,26+,28-,29?,30-,31+,34?,35+,36-,37+,38?/m1/s1 C38H51N2O10 1 Marvin 26.1 7 2026-09-18 -C08681 InChIKey KOWWOODYPWDWOJ-HRFMEMBBSA-O Marvin 26.1 7 2026-09-18 -C08682 SMILE COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)OCC[NH+](C)C)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 C25H40NO6 1 Marvin 26.1 7 2026-09-18 -C08682 InChI InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-18 -C08682 InChIKey DFDLSTQZQLKKOB-KQYSUTHUSA-O Marvin 26.1 7 2026-09-18 -C08683 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-18 -C08683 InChI InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/p+1/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-18 -C08683 InChIKey AWCSAXLOUNZFKK-TUCMIPCLSA-O Marvin 26.1 7 2026-09-18 -C08684 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C(C)[O-])CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC C33H47N2O10 1 Marvin 26.1 7 2026-09-18 -C08684 InChI InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/p+1/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1 C33H47N2O10 1 Marvin 26.1 7 2026-09-18 -C08684 InChIKey IUJWSEFNAUXHTB-PEOOALOTSA-O Marvin 26.1 7 2026-09-18 -C08685 SMILE C[C@]12CCC[C@@]3(C[NH+]4CCOC14)[C@@H]1CC[C@H]4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08685 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18-,19?,20+,21+,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C08685 InChIKey IVNWJNHFVISYHC-ASBMQCJXSA-O Marvin 26.1 7 2026-09-18 -C08686 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 C22H34NO5 1 Marvin 26.1 7 2026-09-18 -C08686 InChI InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/p+1/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 C22H34NO5 1 Marvin 26.1 7 2026-09-18 -C08686 InChIKey YPSAOPXJHSESSR-AGBQGJAZSA-O Marvin 26.1 7 2026-09-18 -C08687 SMILE C[C@@]12C[NH+]3C4C[C@]56CC(=C)[C@H]7[C@H](O)C5C3[C@@](C[C@@H](O)C1)([C@@H]24)[C@@H]6[C@@H]7O C20H28NO3 1 Marvin 26.1 7 2026-09-18 -C08687 InChI InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/p+1/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19?,20-/m0/s1 C20H28NO3 1 Marvin 26.1 7 2026-09-18 -C08687 InChIKey PIWJSAMCEMZIDO-PLLFIYLUSA-O Marvin 26.1 7 2026-09-18 -C08688 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2)[C@@H](O)[C@@H]6OC C33H46NO10 1 Marvin 26.1 7 2026-09-18 -C08688 InChI InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/p+1/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28?,30+,31-,32+,33-/m1/s1 C33H46NO10 1 Marvin 26.1 7 2026-09-18 -C08688 InChIKey FIDOCHXHMJHKRW-XVNIRITISA-O Marvin 26.1 7 2026-09-18 -C08689 SMILE C[NH+](C)C1COC2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)C3CCC12C C22H34NO4 1 Marvin 26.1 7 2026-09-18 -C08689 InChI InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1 C22H34NO4 1 Marvin 26.1 7 2026-09-18 -C08689 InChIKey MRVMMDQTZLIFLF-IQTYJBGDSA-O Marvin 26.1 7 2026-09-18 -C08690 SMILE C[NH+](C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C C22H32NO6 1 Marvin 26.1 7 2026-09-18 -C08690 InChI InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/p+1/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1 C22H32NO6 1 Marvin 26.1 7 2026-09-18 -C08690 InChIKey VSTATNJCZCHFTM-QVPHZILJSA-O Marvin 26.1 7 2026-09-18 -C08691 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-18 -C08691 InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/p+1/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-18 -C08691 InChIKey PHDZNMWTZQPAEW-ZIVNFORMSA-O Marvin 26.1 7 2026-09-18 -C08692 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C35H50NO12 1 Marvin 26.1 7 2026-09-18 -C08692 InChI InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 C35H50NO12 1 Marvin 26.1 7 2026-09-18 -C08692 InChIKey MGTJNQWIXFSPLC-HQARQGIISA-O Marvin 26.1 7 2026-09-18 -C08693 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C22H36NO4 1 Marvin 26.1 7 2026-09-18 -C08693 InChI InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 C22H36NO4 1 Marvin 26.1 7 2026-09-18 -C08693 InChIKey HKQZUYOVMYOFIT-VHNBHZRZSA-O Marvin 26.1 7 2026-09-18 -C08694 SMILE CC[NH+]1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1[NH+]=C(C)[O-] C32H45N2O8 1 Marvin 26.1 7 2026-09-18 -C08694 InChI InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/p+1/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 C32H45N2O8 1 Marvin 26.1 7 2026-09-18 -C08694 InChIKey NWBWCXBPKTTZNQ-BAERZWJTSA-O Marvin 26.1 7 2026-09-18 -C08695 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C=NC4)[C@@H]1CC2 C22H31NO2 0 Marvin 26.1 7 2026-09-18 -C08695 InChI InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1 C22H31NO2 0 Marvin 26.1 7 2026-09-18 -C08695 InChIKey XLRFZCAOXVMMEG-CBDMQDTOSA-N Marvin 26.1 7 2026-09-18 -C08696 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 -C08696 InChI InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/p+1/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-18 -C08696 InChIKey KFXVNXQXPRPLQA-CPIHIRBUSA-O Marvin 26.1 7 2026-09-18 -C08697 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08697 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-18 -C08697 InChIKey YOTUXHIWBVZAJQ-YAEAOFIFSA-O Marvin 26.1 7 2026-09-18 -C08698 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C33H46NO11 1 Marvin 26.1 7 2026-09-18 -C08698 InChI InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/p+1/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 C33H46NO11 1 Marvin 26.1 7 2026-09-18 -C08698 InChIKey XUHJBXVYNBQQBD-TUWOXVOMSA-O Marvin 26.1 7 2026-09-18 -C08699 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H51N2O10 1 Marvin 26.1 7 2026-09-18 -C08699 InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/p+1/t19?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1 C37H51N2O10 1 Marvin 26.1 7 2026-09-18 -C08699 InChIKey XLTANAWLDBYGFU-ACDIZPBGSA-O Marvin 26.1 7 2026-09-18 -C08700 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O C22H34NO3 1 Marvin 26.1 7 2026-09-18 -C08700 InChI InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/p+1/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 C22H34NO3 1 Marvin 26.1 7 2026-09-18 -C08700 InChIKey AZAZKLKDEOMJBJ-BOPAMEKVSA-O Marvin 26.1 7 2026-09-18 -C08701 SMILE C[NH2+]CCOC(=O)\C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C C23H38NO5 1 Marvin 26.1 7 2026-09-18 -C08701 InChI InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-18 -C08701 InChIKey UYLBTGMINJIZAG-PQTOTZOPSA-O Marvin 26.1 7 2026-09-18 -C08702 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H51N2O11 1 Marvin 26.1 7 2026-09-18 -C08702 InChI InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/p+1/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1 C38H51N2O11 1 Marvin 26.1 7 2026-09-18 -C08702 InChIKey IPWQJEONCUFCOR-RNNMQTRDSA-O Marvin 26.1 7 2026-09-18 -C08703 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C3OCC[NH+]3C4)[C@@H]1CC2 C24H36NO3 1 Marvin 26.1 7 2026-09-18 -C08703 InChI InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36NO3 1 Marvin 26.1 7 2026-09-18 -C08703 InChIKey YHPDTHOCMSACJY-ZSZSEDCISA-O Marvin 26.1 7 2026-09-18 -C08704 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C36H52NO12 1 Marvin 26.1 7 2026-09-18 -C08704 InChI InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/p+1/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 C36H52NO12 1 Marvin 26.1 7 2026-09-18 -C08704 InChIKey YVPYMQHYESYLIR-CERQHTHQSA-O Marvin 26.1 7 2026-09-18 -C08705 SMILE CC(C)[C@@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C25H35NO9 0 Marvin 26.1 7 2026-09-18 -C08705 InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17?,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 C25H35NO9 0 Marvin 26.1 7 2026-09-18 -C08705 InChIKey JJSYXNQGLHBRRK-STBNKRBUSA-N Marvin 26.1 7 2026-09-18 -C08706 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 -C08706 InChI InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/p+1/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-18 -C08706 InChIKey PXDSODACKDGKHO-MOEGOFPBSA-O Marvin 26.1 7 2026-09-18 -C08707 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H](C13)[C@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42 C22H32NO3 1 Marvin 26.1 7 2026-09-18 -C08707 InChI InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/p+1/t12-,13+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 C22H32NO3 1 Marvin 26.1 7 2026-09-18 -C08707 InChIKey CBOSLVQFGANWTL-DREQLAFGSA-O Marvin 26.1 7 2026-09-18 -C08708 SMILE C[C@]12C[NH+]3C4C5C[C@@H]6C(=C)C[C@]55C[C@]3(O)[C@H]1[C@@]4(CCC2)[C@@H]5C6=O C20H26NO2 1 Marvin 26.1 7 2026-09-18 -C08708 InChI InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/p+1/t11-,12?,14-,15?,16-,17+,18+,19?,20+/m1/s1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 -C08708 InChIKey YWJLOJZDBLDKSA-YKGWHBRZSA-O Marvin 26.1 7 2026-09-18 -C08709 SMILE CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]11[C@H]3C[C@@H]4[C@@]5(C)CCC[C@]4([C@@H]1C2)[C@@H](O3)N1CCO[C@H]51 C24H33NO4 0 Marvin 26.1 7 2026-09-18 -C08709 InChI InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19?,20+,21+,22+,23-,24+/m0/s1 C24H33NO4 0 Marvin 26.1 7 2026-09-18 -C08709 InChIKey ZPELMDXCJZDIBP-YIRVGJATSA-N Marvin 26.1 7 2026-09-18 -C08710 SMILE CC1=C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCC[NH+]4[C@@H]5C2C[C@H]1C[C@@]36O C22H30NO3 1 Marvin 26.1 7 2026-09-18 -C08710 InChI InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/p+1/t13-,14?,16+,17+,18?,19+,20-,21+,22?/m0/s1 C22H30NO3 1 Marvin 26.1 7 2026-09-18 -C08710 InChIKey BDYVYNKEWLPLCY-DPLNZUINSA-O Marvin 26.1 7 2026-09-18 -C08711 SMILE C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21 C22H27NO3 0 Marvin 26.1 7 2026-09-18 -C08711 InChI InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1 C22H27NO3 0 Marvin 26.1 7 2026-09-18 -C08711 InChIKey SMCYLHSXVDDYCA-UXTSAHMASA-N Marvin 26.1 7 2026-09-18 -C08712 SMILE C[NH+]1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C[NH+](C)C9C6C[C@H]4C[C@H]7%10)O[C@@H]53)[C@@](C)(C2)C1 C42H60N2O 2 Marvin 26.1 7 2026-09-18 -C08712 InChI InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/p+2/t24-,25+,29?,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 C42H60N2O 2 Marvin 26.1 7 2026-09-18 -C08712 InChIKey MIQIFBIWUBAPTB-XWSXAAKKSA-P Marvin 26.1 7 2026-09-18 -C08713 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C24H40NO5 1 Marvin 26.1 7 2026-09-18 -C08713 InChI InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 C24H40NO5 1 Marvin 26.1 7 2026-09-18 -C08713 InChIKey BDCURAWBZJMFIK-FLDLCTCNSA-O Marvin 26.1 7 2026-09-18 -C08714 SMILE C[C@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O C22H27NO4 0 Marvin 26.1 7 2026-09-18 -C08714 InChI InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20?,21+,22+/m1/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 -C08714 InChIKey SOOGRVQQQMCVQZ-WLZQXTLBSA-N Marvin 26.1 7 2026-09-18 -C08715 SMILE CC[NH+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C08715 InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C08715 InChIKey STJQAAPRZLERIZ-VEUWJJFUSA-O Marvin 26.1 7 2026-09-18 -C08716 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 -C08716 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -C08716 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C08717 SMILE COc1cc(ccc1O)[C@@H]1Oc2c(cc(cc2O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)[C@H]1CO C25H22O10 0 Marvin 26.1 7 2026-09-18 -C08717 InChI InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 C25H22O10 0 Marvin 26.1 7 2026-09-18 -C08717 InChIKey BMLIIPOXVWESJG-LMBCONBSSA-N Marvin 26.1 7 2026-09-18 -C08718 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C29H34O17 0 Marvin 26.1 7 2026-09-18 -C08718 InChI InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 C29H34O17 0 Marvin 26.1 7 2026-09-18 -C08718 InChIKey CILLXFBAACIQNS-BTXJZROQSA-N Marvin 26.1 7 2026-09-18 -C08719 SMILE CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 C30H36O4 0 Marvin 26.1 7 2026-09-18 -C08719 InChI InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 C30H36O4 0 Marvin 26.1 7 2026-09-18 -C08719 InChIKey IORSRBKNYXPSDO-NDEPHWFRSA-N Marvin 26.1 7 2026-09-18 -C08720 SMILE Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O C15H10O6 0 Marvin 26.1 7 2026-09-18 -C08720 InChI InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- C15H10O6 0 Marvin 26.1 7 2026-09-18 -C08720 InChIKey PNIFOHGQPKXLJE-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 -C08722 SMILE Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12 C16H10O5 0 Marvin 26.1 7 2026-09-18 -C08722 InChI InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6- C16H10O5 0 Marvin 26.1 7 2026-09-18 -C08722 InChIKey KLYHONUCJQKOKE-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 -C08723 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O23 -2 Marvin 26.1 7 2026-09-18 -C08723 InChI InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O23 -2 Marvin 26.1 7 2026-09-18 -C08723 InChIKey HOQNHEQPPFYHLF-QBMVVDGVSA-L Marvin 26.1 7 2026-09-18 -C08724 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-18 -C08724 InChI InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ C15H12O6 0 Marvin 26.1 7 2026-09-18 -C08724 InChIKey GSBNFGRTUCCBTK-DAFODLJHSA-N Marvin 26.1 7 2026-09-18 -C08725 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 -C08725 InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 -C08725 InChIKey SLCKJKWFULXZBD-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-18 -C08726 SMILE [Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO6 -2 Marvin 26.1 7 2026-09-18 -C08726 InChI InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H/p-2 C16H11ClO6 -2 Marvin 26.1 7 2026-09-18 -C08726 InChIKey OGBSHLKSHNAPEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C08727 SMILE [Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO7 -2 Marvin 26.1 7 2026-09-18 -C08727 InChI InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H/p-2 C16H11ClO7 -2 Marvin 26.1 7 2026-09-18 -C08727 InChIKey QULMBDNPZCFSPR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C08728 SMILE Oc1cc(O)c2c(c1)oc1cc3cc([O-])c(O)cc3[o+]c21 C15H8O6 0 Marvin 26.1 7 2026-09-18 -C08728 InChI InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19) C15H8O6 0 Marvin 26.1 7 2026-09-18 -C08728 InChIKey MTJMCDKXNOATIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08729 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-18 -C08729 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-18 -C08729 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C08730 SMILE Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 -C08730 InChI 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InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H44O8 0 Marvin 26.1 7 2026-09-18 -C08797 InChIKey NDYMQXYDSVBNLL-MUYMLXPFSA-N Marvin 26.1 7 2026-09-18 -C08798 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-18 -C08798 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-18 -C08798 InChIKey AOHIGMQGPFTKQX-QZPKXHNASA-N Marvin 26.1 7 2026-09-18 -C08799 SMILE CC(C)(O)C(O)CC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O8 0 Marvin 26.1 7 2026-09-18 -C08799 InChI InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C30H46O8 0 Marvin 26.1 7 2026-09-18 -C08799 InChIKey ABNDMUIXCBUBLO-REQJDAJISA-N Marvin 26.1 7 2026-09-18 -C08800 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H42O7 0 Marvin 26.1 7 2026-09-18 -C08800 InChI InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H42O7 0 Marvin 26.1 7 2026-09-18 -C08800 InChIKey NISPVUDLMHQFRQ-MKIKIEMVSA-N Marvin 26.1 7 2026-09-18 -C08801 SMILE 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SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-18 -C08803 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-18 -C08803 InChIKey AOHIGMQGPFTKQX-SSGGGWRTSA-N Marvin 26.1 7 2026-09-18 -C08804 SMILE CC(C)(O)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O7 0 Marvin 26.1 7 2026-09-18 -C08804 InChI InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H48O7 0 Marvin 26.1 7 2026-09-18 -C08804 InChIKey VVBWBGOEAVGFTN-SYJGCRHZSA-N 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InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -C09024 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-18 -C09025 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09025 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09025 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-18 -C09026 SMILE COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C09026 InChI InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 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InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/t12-,14-,16-/m0/s1 C23H24N2O5 0 Marvin 26.1 7 2026-09-18 -C09046 InChIKey TWZUULCDVYYPNU-NOLJZWGESA-N Marvin 26.1 7 2026-09-18 -C09047 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -C09047 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -C09047 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C09048 SMILE CC1=CC(=O)c2c(O1)c1C=CC(C)(C)Oc1c1C=CC(C)(C)Oc21 C20H20O4 0 Marvin 26.1 7 2026-09-18 -C09048 InChI InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3 C20H20O4 0 Marvin 26.1 7 2026-09-18 -C09048 InChIKey CUFLINMPEWUGEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09049 SMILE COc1c2C(=O)C=C(C)Oc2cc2occc12 C13H10O4 0 Marvin 26.1 7 2026-09-18 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C[C@H]1C[C@@H](O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-18 -C09145 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-18 -C09145 InChIKey MWYYLZRWWNBROW-BDZRSQQBSA-N Marvin 26.1 7 2026-09-18 -C09146 SMILE CC[C@]12CCC[NH+]3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41 C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C09146 InChI InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C09146 InChIKey HONLKDDLTAZVQV-NZSAHSFTSA-O Marvin 26.1 7 2026-09-18 -C09147 SMILE CCCC1=CC(=O)Oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 C22H26O5 0 Marvin 26.1 7 2026-09-18 -C09147 InChI InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1 C22H26O5 0 Marvin 26.1 7 2026-09-18 -C09147 InChIKey NIDRYBLTWYFCFV-FMTVUPSXSA-N Marvin 26.1 7 2026-09-18 -C09148 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 C20H30O2 0 Marvin 26.1 7 2026-09-18 -C09148 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -C09148 InChIKey QOWLIQGNZBOQNG-JECYIRHJSA-N Marvin 26.1 7 2026-09-18 -C09149 SMILE CC[C@@]12CCC[NH+]3CCc4c([C@H]13)n(C(=O)C2)c1ccccc41 C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C09149 InChI InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/p+1/t18-,19+/m1/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C09149 InChIKey WYJAPUKIYAZSEM-MOPGFXCFSA-O Marvin 26.1 7 2026-09-18 -C09150 SMILE C[C@@]1(CC([O-])=O)CC[C@@]2(O1)C(C=O)=CC[C@H]1C(C)(C)CCC[C@]21C C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C09150 InChI InChI=1S/C20H30O4/c1-17(2)8-5-9-19(4)15(17)7-6-14(13-21)20(19)11-10-18(3,24-20)12-16(22)23/h6,13,15H,5,7-12H2,1-4H3,(H,22,23)/p-1/t15-,18-,19-,20+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C09150 InChIKey ATEDUZJBBLDWGB-MVJPYGJCSA-M Marvin 26.1 7 2026-09-18 -C09151 SMILE C[C@@]12C[C@@H](OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21)c1ccoc1 C20H22O7 0 Marvin 26.1 7 2026-09-18 -C09151 InChI InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11-,12-,13+,14+,15+,18-,19-,20+/m1/s1 C20H22O7 0 Marvin 26.1 7 2026-09-18 -C09151 InChIKey TXOMRNMZLZXJQP-ZQTGRHRJSA-N Marvin 26.1 7 2026-09-18 -C09152 SMILE COC(=O)C1(CO)[C@H]2C[C@H](O)[C@@]34Nc5ccccc5[C@@]13CC[N@@+]4(C)C\C2=C\C C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -C09152 InChI InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -C09152 InChIKey AFJPGVUCVDCFPM-OBYWIAIFSA-N Marvin 26.1 7 2026-09-18 -C09153 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O C38H60O9 0 Marvin 26.1 7 2026-09-18 -C09153 InChI InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1 C38H60O9 0 Marvin 26.1 7 2026-09-18 -C09153 InChIKey DYHBGVHTKOPQDM-SGPTVBMASA-N Marvin 26.1 7 2026-09-18 -C09154 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 -C09154 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 -C09154 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09155 SMILE C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C C20H28O6 0 Marvin 26.1 7 2026-09-18 -C09155 InChI InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 -C09155 InChIKey QGVLYPPODPLXMB-UBTYZVCOSA-N Marvin 26.1 7 2026-09-18 -C09156 SMILE COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1\C(CN2C)=C/C)c1cc2[nH]c3c(CC[NH+]4C[C@H]5C[C@H]([C@@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)c2cc1OC C43H53N4O6 1 Marvin 26.1 7 2026-09-18 -C09156 InChI InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/p+1/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1 C43H53N4O6 1 Marvin 26.1 7 2026-09-18 -C09156 InChIKey UIEKMUULTFWIHX-JXLNMTOASA-O Marvin 26.1 7 2026-09-18 -C09157 SMILE CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)C(\C)=C\C)C2(C)C C35H52O8 0 Marvin 26.1 7 2026-09-18 -C09157 InChI InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 C35H52O8 0 Marvin 26.1 7 2026-09-18 -C09157 InChIKey QWYNFKKVBDGBLL-KFWZAFQTSA-N Marvin 26.1 7 2026-09-18 -C09158 SMILE COc1c2C=CC(C)(C)Oc2c2C(=CC(=O)Oc2c1C(=O)C(\C)=C\C)c1ccccc1 C26H24O5 0 Marvin 26.1 7 2026-09-18 -C09158 InChI InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ C26H24O5 0 Marvin 26.1 7 2026-09-18 -C09158 InChIKey PMBLOLOJQZPEND-GIDUJCDVSA-N Marvin 26.1 7 2026-09-18 -C09159 SMILE C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C09159 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/p-1/t15-,16+,18+,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C09159 InChIKey MHVJRKBZMUDEEV-APQLOABGSA-M Marvin 26.1 7 2026-09-18 -C09160 SMILE CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N C16H16N3O -1 Marvin 26.1 7 2026-09-18 -C09160 InChI InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/p-1/t10-,14-/m1/s1 C16H16N3O -1 Marvin 26.1 7 2026-09-18 -C09160 InChIKey GENAHGKEFJLNJB-QMTHXVAHSA-M Marvin 26.1 7 2026-09-18 -C09161 SMILE C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C C37H50O9 0 Marvin 26.1 7 2026-09-18 -C09161 InChI InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 C37H50O9 0 Marvin 26.1 7 2026-09-18 -C09161 InChIKey IAPHKDDUYAWCMB-FSMYGLCCSA-N Marvin 26.1 7 2026-09-18 -C09162 SMILE CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C31H38N5O5 -1 Marvin 26.1 7 2026-09-18 -C09162 InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/p-1/t19-,23-,24+,26+,30-,31+/m1/s1 C31H38N5O5 -1 Marvin 26.1 7 2026-09-18 -C09162 InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-M Marvin 26.1 7 2026-09-18 -C09163 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -C09163 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -C09163 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-18 -C09164 SMILE CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C35H38N5O5 -1 Marvin 26.1 7 2026-09-18 -C09164 InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/p-1/t23-,27-,28+,29+,34-,35+/m1/s1 C35H38N5O5 -1 Marvin 26.1 7 2026-09-18 -C09164 InChIKey HEFIYUQVAZFDEE-MKTPKCENSA-M Marvin 26.1 7 2026-09-18 -C09165 SMILE CC(C)(C=C)C1=Cc2cc3ccoc3cc2OC1=O C16H14O3 0 Marvin 26.1 7 2026-09-18 -C09165 InChI InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 C16H14O3 0 Marvin 26.1 7 2026-09-18 -C09165 InChIKey FYCCCUNGXGKNJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09166 SMILE OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4ccoc4)[C@H]1CCC=C2C(=O)O3 C20H20O6 0 Marvin 26.1 7 2026-09-18 -C09166 InChI InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 C20H20O6 0 Marvin 26.1 7 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InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 -C09197 InChIKey FAQGZHFLASTWAV-RWANUPMISA-O Marvin 26.1 7 2026-09-18 -C09198 SMILE CCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C C30H40O8 0 Marvin 26.1 7 2026-09-18 -C09198 InChI InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-18 -C09198 InChIKey CZCPFHFUOUQBDL-NBYZGKQKSA-N Marvin 26.1 7 2026-09-18 -C09200 SMILE CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@@H]([C@@H]([C@H]2C[C@@H]5N(CCc6c5[nH]c5ccccc65)C\C2=C\C)C(=O)OC)N([C@H]31)c1ccccc41 C40H49N4O3 1 Marvin 26.1 7 2026-09-18 -C09200 InChI InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 C40H49N4O3 1 Marvin 26.1 7 2026-09-18 -C09200 InChIKey ISDWYSGTYITCHG-OCNKQYNFSA-O Marvin 26.1 7 2026-09-18 -C09201 SMILE C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccc(O)cc4)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(C)=C C36H38O8 0 Marvin 26.1 7 2026-09-18 -C09201 InChI InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1 C36H38O8 0 Marvin 26.1 7 2026-09-18 -C09201 InChIKey WWZMXEIBZCEIFB-BNTGGEEQSA-N Marvin 26.1 7 2026-09-18 -C09202 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C([C@@H](O)C[C@]13C)C(=O)OC4)[C@@H]2O C20H24O7 0 Marvin 26.1 7 2026-09-18 -C09202 InChI InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O7 0 Marvin 26.1 7 2026-09-18 -C09202 InChIKey PUJWFVBVNFXCHZ-SQEQANQOSA-N Marvin 26.1 7 2026-09-18 -C09203 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1cc(OC)ccc31 C20H27N2O4 1 Marvin 26.1 7 2026-09-18 -C09203 InChI InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/p+1/t12-,13+,15-,16+,18-,20+/m1/s1 C20H27N2O4 1 Marvin 26.1 7 2026-09-18 -C09203 InChIKey RIHQHYIWKHVLRH-XKTBTPLDSA-O Marvin 26.1 7 2026-09-18 -C09204 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O C20H24O6 0 Marvin 26.1 7 2026-09-18 -C09204 InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-18 -C09204 InChIKey DFBIRQPKNDILPW-CIVMWXNOSA-N Marvin 26.1 7 2026-09-18 -C09205 SMILE C[C@H](CCC[C@]1(C)OC\C(CC[C@H]1O)=C\CO)C(=O)CC=C(C)C C20H34O4 0 Marvin 26.1 7 2026-09-18 -C09205 InChI InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1 C20H34O4 0 Marvin 26.1 7 2026-09-18 -C09205 InChIKey XRDHAXIOHKTIGF-JECBFZOVSA-N Marvin 26.1 7 2026-09-18 -C09206 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -C09206 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -C09206 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 -C09207 SMILE C[NH+]1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C([O-])=[NH+]c2ccccc12 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09207 InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13?,15+,16+,17-,19-,20-/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09207 InChIKey NFYYATWFXNPTRM-ICFOCEFXSA-O Marvin 26.1 7 2026-09-18 -C09208 SMILE COc1c2N(C)[C@@H]3C=C[C@@]45CC(=O)O[C@@]44[NH+](CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5 C37H41N4O7 1 Marvin 26.1 7 2026-09-18 -C09208 InChI InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+1/t25-,33-,34-,35-,36+,37+/m1/s1 C37H41N4O7 1 Marvin 26.1 7 2026-09-18 -C09208 InChIKey SFSFAWRKKRGBKI-ZLEWMSNTSA-O Marvin 26.1 7 2026-09-18 -C09209 SMILE Cc1[nH+]ccc2c3ccccc3[nH]c12 C12H11N2 1 Marvin 26.1 7 2026-09-18 -C09209 InChI InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3/p+1 C12H11N2 1 Marvin 26.1 7 2026-09-18 -C09209 InChIKey PSFDQSOCUJVVGF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09210 SMILE CC(C)(O)[C@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-18 -C09210 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 C14H14O4 0 Marvin 26.1 7 2026-09-18 -C09210 InChIKey YRAQEMCYCSSHJG-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -C09211 SMILE CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@]12CCN(C)[C@H]1Nc1c2cccc1[C@]12CC[NH+](C)[C@H]1Nc1ccccc21 C33H39N6 1 Marvin 26.1 7 2026-09-18 -C09211 InChI InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+1/t28-,29+,30-,31-,32-,33+/m1/s1 C33H39N6 1 Marvin 26.1 7 2026-09-18 -C09211 InChIKey DPVWJPVYOXKFRQ-BDMNMGLZSA-O Marvin 26.1 7 2026-09-18 -C09212 SMILE Oc1cccc2n3C(=O)C=Cc4nccc(c34)c12 C14H8N2O2 0 Marvin 26.1 7 2026-09-18 -C09212 InChI InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H C14H8N2O2 0 Marvin 26.1 7 2026-09-18 -C09212 InChIKey KXFAUPPCQVBDBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09213 SMILE C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H18N2O2 0 Marvin 26.1 7 2026-09-18 -C09213 InChI InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 C14H18N2O2 0 Marvin 26.1 7 2026-09-18 -C09213 InChIKey AOHCBEAZXHZMOR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C09214 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -C09214 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -C09214 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-18 -C09215 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-18 -C09215 InChI InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13-,16-,19-/m0/s1 C19H25N2 1 Marvin 26.1 7 2026-09-18 -C09215 InChIKey LRLCVRYKAFDXKU-DYIBVVGTSA-O Marvin 26.1 7 2026-09-18 -C09216 SMILE COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O C19H12O7 0 Marvin 26.1 7 2026-09-18 -C09216 InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 C19H12O7 0 Marvin 26.1 7 2026-09-18 -C09216 InChIKey JRHMMVBOTXEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09217 SMILE CC[C@H]1[C@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -C09217 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -C09217 InChIKey CJDRUOGAGYHKKD-JZQIZOIBSA-O Marvin 26.1 7 2026-09-18 -C09218 SMILE CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-18 -C09218 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-18 -C09218 InChIKey JXLYSJRDGCGARV-DVOOFMKJSA-P Marvin 26.1 7 2026-09-18 -C09219 SMILE CC[C@]12C[NH+]3C[C@@H](C[C@@](C(=O)OC)(c4[nH]c5ccccc5c4CC3)c3cc4c(cc3OC)N(C)[C@@H]3[C@]44CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1O2 C46H58N4O9 2 Marvin 26.1 7 2026-09-18 -C09219 InChI InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 C46H58N4O9 2 Marvin 26.1 7 2026-09-18 -C09219 InChIKey LPGWZGMPDKDHEP-HLTPFJCJSA-P Marvin 26.1 7 2026-09-18 -C09220 SMILE CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4ccccc34)c2C=C1 C23H25NO 0 Marvin 26.1 7 2026-09-18 -C09220 InChI InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 C23H25NO 0 Marvin 26.1 7 2026-09-18 -C09220 InChIKey HTNVFUBCWIYPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09221 SMILE COc1cc(CCCCCc2ccccc2)c2C(=O)C(=O)[N-]c2c1OC C21H22NO4 -1 Marvin 26.1 7 2026-09-18 -C09221 InChI InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)/p-1 C21H22NO4 -1 Marvin 26.1 7 2026-09-18 -C09221 InChIKey YRBBTNSJJXHMPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C09222 SMILE O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O C19H19NO2 0 Marvin 26.1 7 2026-09-18 -C09222 InChI InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22) C19H19NO2 0 Marvin 26.1 7 2026-09-18 -C09222 InChIKey FHHUFXFTSWTUMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09223 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)C=C2 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C09223 InChI InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C09223 InChIKey HDNHBCSWFYFPAN-IRXDYDNUSA-O Marvin 26.1 7 2026-09-18 -C09224 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)CC2 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C09224 InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C09224 InChIKey DAHIQPJTGIHDGO-IRXDYDNUSA-O Marvin 26.1 7 2026-09-18 -C09225 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1C[C@H](O)CC2 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C09225 InChI InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/p+1/t13-,16+,17+/m1/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -C09225 InChIKey KPMLOZVRLWHOBN-COXVUDFISA-O Marvin 26.1 7 2026-09-18 -C09226 SMILE CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -C09226 InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -C09226 InChIKey LELBFTMXCIIKKX-QVRQZEMUSA-O Marvin 26.1 7 2026-09-18 -C09227 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C([O-])=[NH+]c1ccccc41 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -C09227 InChI InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -C09227 InChIKey JMIAZDVHNCCPDM-DAFCLMLCSA-O Marvin 26.1 7 2026-09-18 -C09228 SMILE COc1cc(C=O)cc2c1[nH]c1ccccc21 C14H11NO2 0 Marvin 26.1 7 2026-09-18 -C09228 InChI InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 C14H11NO2 0 Marvin 26.1 7 2026-09-18 -C09228 InChIKey FWNZQNAJETXQPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09229 SMILE CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H36N4 2 Marvin 26.1 7 2026-09-18 -C09229 InChI InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1 C29H36N4 2 Marvin 26.1 7 2026-09-18 -C09229 InChIKey BYHWAEAVIGYEBJ-QJTMEEEXSA-P Marvin 26.1 7 2026-09-18 -C09230 SMILE Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 -C09230 InChI InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 -C09230 InChIKey ZIXGXMMUKPLXBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09231 SMILE OCc1ccc(o1)-c1nccc2c1[nH]c1ccccc21 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C09231 InChI InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C09231 InChIKey KFUCYPGCMLPUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09232 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C09232 InChI InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/p-1/t12-,14-/m0/s1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C09232 InChIKey LXTKNVLLWOLCOV-JSGCOSHPSA-M Marvin 26.1 7 2026-09-18 -C09233 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C55H63N10 1 Marvin 26.1 7 2026-09-18 -C09233 InChI InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/p+1 C55H63N10 1 Marvin 26.1 7 2026-09-18 -C09233 InChIKey DVJSMVZSIBHXAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09234 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C44H51N8 1 Marvin 26.1 7 2026-09-18 -C09234 InChI InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/p+1 C44H51N8 1 Marvin 26.1 7 2026-09-18 -C09234 InChIKey XRCKDTICIIHERM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09235 SMILE CC[C@]12CCC[NH+](C1)CCc1c(CC2)[nH]c2ccccc12 C19H27N2 1 Marvin 26.1 7 2026-09-18 -C09235 InChI InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1 C19H27N2 1 Marvin 26.1 7 2026-09-18 -C09235 InChIKey FDNDLNFGITWTOZ-LJQANCHMSA-O Marvin 26.1 7 2026-09-18 -C09236 SMILE CC[C@H]1C[NH+]2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C([O-])=[NH+]c1ccccc31 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -C09236 InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1/b16-13+/t14-,15-,19-,22+/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -C09236 InChIKey DAXYUDFNWXHGBE-KAXDATADSA-O Marvin 26.1 7 2026-09-18 -C09237 SMILE COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12 C31H32N4O2 0 Marvin 26.1 7 2026-09-18 -C09237 InChI InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1 C31H32N4O2 0 Marvin 26.1 7 2026-09-18 -C09237 InChIKey SHKMVIVFLHPOSB-TVRWTGHXSA-N Marvin 26.1 7 2026-09-18 -C09238 SMILE O=C1N2CCc3c([nH]c4ccccc34)C2=Nc2ccccc12 C18H13N3O 0 Marvin 26.1 7 2026-09-18 -C09238 InChI InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 C18H13N3O 0 Marvin 26.1 7 2026-09-18 -C09238 InChIKey ACVGWSKVRYFWRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09239 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@@H]1C3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09239 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15?,17-,18-/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -C09239 InChIKey VTVQHYQGTTVKDE-BZDYDHNVSA-O Marvin 26.1 7 2026-09-18 -C09240 SMILE C1CCc2cn3ccc4c5ccccc5nc4c3cc2C1 C19H16N2 0 Marvin 26.1 7 2026-09-18 -C09240 InChI InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2 C19H16N2 0 Marvin 26.1 7 2026-09-18 -C09240 InChIKey UQVUEULZDJRMJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09241 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12 C21H20N2O3 0 Marvin 26.1 7 2026-09-18 -C09241 InChI InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 C21H20N2O3 0 Marvin 26.1 7 2026-09-18 -C09241 InChIKey WYTGDNHDOZPMIW-VBNZEHGJSA-N Marvin 26.1 7 2026-09-18 -C09242 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)C\C2=C\C)C(=O)OC C40H49N4O2 1 Marvin 26.1 7 2026-09-18 -C09242 InChI InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/p+1/b24-6-/t22-,23-,29+,30+,32-,35+,36?,39-/m0/s1 C40H49N4O2 1 Marvin 26.1 7 2026-09-18 -C09242 InChIKey MTARGWPMLJBYNG-OHLRIDSASA-O Marvin 26.1 7 2026-09-18 -C09243 SMILE COc1ccc2c3CC[NH2+][C@H](C)c3[nH]c2c1 C13H17N2O 1 Marvin 26.1 7 2026-09-18 -C09243 InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1 C13H17N2O 1 Marvin 26.1 7 2026-09-18 -C09243 InChIKey ZXLDQJLIBNPEFJ-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 -C09244 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 -C09244 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 -C09244 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -C09245 SMILE NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1 C11H7ClN2OS 0 Marvin 26.1 7 2026-09-18 -C09245 InChI InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) C11H7ClN2OS 0 Marvin 26.1 7 2026-09-18 -C09245 InChIKey LREDECYEGMWOAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09246 SMILE C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]5\C(=C/N([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C\C1=C\CO)c1ccccc21 C40H46N4O2 2 Marvin 26.1 7 2026-09-18 -C09246 InChI InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1 C40H46N4O2 2 Marvin 26.1 7 2026-09-18 -C09246 InChIKey IIYHWTVUYIYKKG-QQRSFBQTSA-N Marvin 26.1 7 2026-09-18 -C09247 SMILE [O-]C(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2=C\C(C(=O)N12)=C1\C=C2N([C@@H](Cc3c2[nH]c2ccccc32)C([O-])=O)C1=O C30H18N4O6 -2 Marvin 26.1 7 2026-09-18 -C09247 InChI InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/p-2/b18-17+/t23-,24-/m0/s1 C30H18N4O6 -2 Marvin 26.1 7 2026-09-18 -C09247 InChIKey LOHPAPKRMNSIDN-GKIAHDCUSA-L Marvin 26.1 7 2026-09-18 -C09248 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccc(O)cc21 C29H39N3O3 2 Marvin 26.1 7 2026-09-18 -C09248 InChI InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 C29H39N3O3 2 Marvin 26.1 7 2026-09-18 -C09248 InChIKey JRVWIILYWSBUMC-PRUVNFMMSA-P Marvin 26.1 7 2026-09-18 -C09249 SMILE C\C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1[nH+]ccc2c3ccccc3[nH]c12 C29H29N4 1 Marvin 26.1 7 2026-09-18 -C09249 InChI InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/p+1/b18-2-/t19-,27-/m0/s1 C29H29N4 1 Marvin 26.1 7 2026-09-18 -C09249 InChIKey VUMZOPMHFVDIMF-NLLHOBBWSA-O Marvin 26.1 7 2026-09-18 -C09250 SMILE C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2[NH+](CCc3c2[nH]c2ccccc32)C[C@@H]1C=C C30H36N4 2 Marvin 26.1 7 2026-09-18 -C09250 InChI InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1 C30H36N4 2 Marvin 26.1 7 2026-09-18 -C09250 InChIKey JICXOAIUPFUZPK-DXBSEXLMSA-P Marvin 26.1 7 2026-09-18 -C09251 SMILE CC[C@@]12CCCN3CCc4c([C@H]13)n(c1ccccc41)[C@](O)(C2)C(=O)OC C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C09251 InChI InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C09251 InChIKey RXPRRQLKFXBCSJ-GIVPXCGWSA-N Marvin 26.1 7 2026-09-18 -C09252 SMILE CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)N(C)C\C7=C\C)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC C43H53N4O5 1 Marvin 26.1 7 2026-09-18 -C09252 InChI InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/p+1/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 C43H53N4O5 1 Marvin 26.1 7 2026-09-18 -C09252 InChIKey VCMIRXRRQJNZJT-XRMSBCOFSA-O Marvin 26.1 7 2026-09-18 -C09253 SMILE COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1\C(CN2C)=C/C C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C09253 InChI InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-/t14-,17+,19?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C09253 InChIKey TYPMTMPLTVSOBU-BGUKETDVSA-N Marvin 26.1 7 2026-09-18 -C09254 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C[C@]4(C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6ccc(OC)cc6N(C4)[C@@]58O)[C@@H]4OCC[C@]4(C1)[C@@H]23 C43H52N4O6 2 Marvin 26.1 7 2026-09-18 -C09254 InChI InChI=1S/C43H50N4O6/c1-50-26-7-8-29-31(19-26)47-24-38(20-25-21-39-12-17-52-32(39)9-14-45-16-11-42(29,36(39)45)43(25,47)49)23-46-15-10-41-28-5-3-4-6-30(28)44-33(41)27(34(48)51-2)22-40(35(41)46)13-18-53-37(38)40/h3-8,19,25,32,35-37,44,49H,9-18,20-24H2,1-2H3/p+2/t25-,32+,35+,36+,37+,38+,39-,40+,41+,42-,43-/m1/s1 C43H52N4O6 2 Marvin 26.1 7 2026-09-18 -C09254 InChIKey HNAWUCZREFEKSY-AYMSGDPDSA-P Marvin 26.1 7 2026-09-18 -C09255 SMILE C[NH+]1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O C22H25N2O4 1 Marvin 26.1 7 2026-09-18 -C09255 InChI InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/p+1/t13-,16-,19-,21-,22+/m0/s1 C22H25N2O4 1 Marvin 26.1 7 2026-09-18 -C09255 InChIKey ZMTYENXGROJCEA-LNKPQSDASA-O Marvin 26.1 7 2026-09-18 -C09256 SMILE COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -C09256 InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -C09256 InChIKey BLGXFZZNTVWLAY-SCYLSFHTSA-O Marvin 26.1 7 2026-09-18 -C09257 SMILE 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C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C22H27ClO8 0 Marvin 26.1 7 2026-09-18 -C09417 InChI InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C22H27ClO8 0 Marvin 26.1 7 2026-09-18 -C09417 InChIKey WVTMFOWXYVFVDE-UPVVJIFBSA-N Marvin 26.1 7 2026-09-18 -C09418 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6[NH2+]CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4 C35H38N2O6 2 Marvin 26.1 7 2026-09-18 -C09418 InChI InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/p+2/t26-,27+/m1/s1 C35H38N2O6 2 Marvin 26.1 7 2026-09-18 -C09418 InChIKey AKGWXHYTRBFUAD-SXOMAYOGSA-P Marvin 26.1 7 2026-09-18 -C09419 SMILE 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InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 C19H23NO3 0 Marvin 26.1 7 2026-09-18 -C09423 InChIKey WXVSPYOOFCCEII-KXBFYZLASA-N Marvin 26.1 7 2026-09-18 -C09424 SMILE CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31 C19H25NO4 0 Marvin 26.1 7 2026-09-18 -C09424 InChI InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1 C19H25NO4 0 Marvin 26.1 7 2026-09-18 -C09424 InChIKey YUWBVDCNLWYPIU-IPELMVKDSA-N Marvin 26.1 7 2026-09-18 -C09425 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H25ClO8 0 Marvin 26.1 7 2026-09-18 -C09425 InChI InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C20H25ClO8 0 Marvin 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C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C22H26O8 0 Marvin 26.1 7 2026-09-18 -C09435 InChI InChI=1S/C22H26O8/c1-6-10(2)19(24)29-15-8-21(9-27-21)17-14(28-13(5)23)7-11(3)22(17,26)18-16(15)12(4)20(25)30-18/h6-7,14-18,26H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C22H26O8 0 Marvin 26.1 7 2026-09-18 -C09435 InChIKey RGPNOZYPJYBPCP-UPVVJIFBSA-N Marvin 26.1 7 2026-09-18 -C09436 SMILE C\C=C(\COC(C)=O)C(=O)O[C@@H]1C\C(C)=C\[C@@H](O)C\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-18 -C09436 InChI InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6-/t17-,18+,19+,20-/m0/s1 C22H28O7 0 Marvin 26.1 7 2026-09-18 -C09436 InChIKey WTROTTYFRJDSKY-QKGVNLGISA-N Marvin 26.1 7 2026-09-18 -C09437 SMILE C\C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)C2=C)\C=C(C)/[C@H](C\C=C(C)\C1O)OC(C)=O C22H28O7 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 -C09439 InChIKey UZTYOOVAPGOQDZ-FJQRKXEXSA-N Marvin 26.1 7 2026-09-18 -C09440 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C09440 InChI InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C09440 InChIKey PDEJECFRCJOMEN-OURLZOILSA-N Marvin 26.1 7 2026-09-18 -C09441 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(OC)c(OC)c3Oc3cc4C[C@@H]5N(C)CCc6cc(OC)c(O)c(-c4cc3OC)c56)c2cc1OC C40H47N2O8 1 Marvin 26.1 7 2026-09-18 -C09441 InChI InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/p+1/t28-,29-/m0/s1 C40H47N2O8 1 Marvin 26.1 7 2026-09-18 -C09441 InChIKey IBHSRCBKJMEBQB-VMPREFPWSA-O Marvin 26.1 7 2026-09-18 -C09442 SMILE C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](C\C(C)=C\CC1)OC(=O)C(\CO)=C\CO C20H26O6 0 Marvin 26.1 7 2026-09-18 -C09442 InChI InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -C09442 InChIKey VWJYWGYJIDQUEG-DKDOXNMLSA-N Marvin 26.1 7 2026-09-18 -C09443 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O8 0 Marvin 26.1 7 2026-09-18 -C09443 InChI InChI=1S/C20H24O8/c1-5-8(2)16(22)26-10-6-19(7-25-19)13-12(21)15-18(4,28-15)20(13,24)14-11(10)9(3)17(23)27-14/h5,10-15,21,24H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C20H24O8 0 Marvin 26.1 7 2026-09-18 -C09443 InChIKey QUSNLLJZMPVTTC-ZDHOEGKISA-N Marvin 26.1 7 2026-09-18 -C09444 SMILE COc1cc2CC[NH+](C)[C@]3(Cc4ccc5OCOc5c4[C@@H]3O)c2cc1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 -C09444 InChI 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InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 C19H24O6 0 Marvin 26.1 7 2026-09-18 -C09539 InChIKey UAGDSHSRQZJWSQ-HYJBFAGTSA-N Marvin 26.1 7 2026-09-18 -C09540 SMILE C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O C15H20O4 0 Marvin 26.1 7 2026-09-18 -C09540 InChI InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -C09540 InChIKey KQCHEWVHXSAJIA-RNFGUGDUSA-N Marvin 26.1 7 2026-09-18 -C09541 SMILE COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O C19H21NO4 0 Marvin 26.1 7 2026-09-18 -C09541 InChI InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 C19H21NO4 0 Marvin 26.1 7 2026-09-18 -C09541 InChIKey LINHZVMHXABQLB-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C09542 SMILE 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Marvin 26.1 7 2026-09-18 -C09562 InChI InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C09562 InChIKey AVFIYMSJDDGDBQ-CUOATXAZSA-N Marvin 26.1 7 2026-09-18 -C09563 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2C[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O C27H38O10 0 Marvin 26.1 7 2026-09-18 -C09563 InChI InChI=1S/C27H38O10/c1-9-13(3)22(29)34-18-11-17-20(15(18)5)21-27(33,26(8,32)24(31)36-21)19(35-23(30)14(4)10-2)12-25(17,7)37-16(6)28/h9,14,17-19,21,32-33H,10-12H2,1-8H3/b13-9-/t14-,17-,18+,19-,21-,25-,26+,27+/m0/s1 C27H38O10 0 Marvin 26.1 7 2026-09-18 -C09563 InChIKey FIAZIVNRHQWTPY-QAAPNFDWSA-N Marvin 26.1 7 2026-09-18 -C09564 SMILE CC(=O)O[C@H]1C\C(C)=C\CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C17H22O4 0 Marvin 26.1 7 2026-09-18 -C09564 InChI InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15+,16+/m0/s1 C17H22O4 0 Marvin 26.1 7 2026-09-18 -C09564 InChIKey UPNVKIZABMRHNR-DUUXJKDPSA-N Marvin 26.1 7 2026-09-18 -C09565 SMILE COc1ccc2CC[NH2+]CCc3cc(OC)c(OC)cc3-c2c1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C09565 InChI InChI=1S/C19H23NO3/c1-21-15-5-4-13-6-8-20-9-7-14-10-18(22-2)19(23-3)12-17(14)16(13)11-15/h4-5,10-12,20H,6-9H2,1-3H3/p+1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C09565 InChIKey QTERLNHMRBRQSX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09566 SMILE CC(=O)O[C@@H]1C\C(C)=C\CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@H]12 C17H22O4 0 Marvin 26.1 7 2026-09-18 -C09566 InChI InChI=1S/C17H22O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,14-16H,3,5,7-8H2,1-2,4H3/b10-6+,11-9+/t14-,15-,16-/m1/s1 C17H22O4 0 Marvin 26.1 7 2026-09-18 -C09566 InChIKey UPNVKIZABMRHNR-PWCAFIOLSA-N Marvin 26.1 7 2026-09-18 -C09567 SMILE O=C1c2ccccc2-c2c3OCOc3cc3ccnc1c23 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CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O C15H18O6 0 Marvin 26.1 7 2026-09-18 -C09570 InChI InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 C15H18O6 0 Marvin 26.1 7 2026-09-18 -C09570 InChIKey CCAZWUJBLXKBAY-ULZPOIKGSA-N Marvin 26.1 7 2026-09-18 -C09571 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1O C15H24NO2 1 Marvin 26.1 7 2026-09-18 -C09571 InChI InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1 C15H24NO2 1 Marvin 26.1 7 2026-09-18 -C09571 InChIKey GEHUGSUAESFIIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09572 SMILE C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-18 -C09572 InChI 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O[C@@H]1Cc2cc3OCOc3cc2-c2ncc3c4OCOc4ccc3c12 C19H13NO5 0 Marvin 26.1 7 2026-09-18 -C09575 InChI InChI=1S/C19H13NO5/c21-13-3-9-4-15-16(24-7-23-15)5-11(9)18-17(13)10-1-2-14-19(25-8-22-14)12(10)6-20-18/h1-2,4-6,13,21H,3,7-8H2/t13-/m1/s1 C19H13NO5 0 Marvin 26.1 7 2026-09-18 -C09575 InChIKey PKAFVNJHLLUZFP-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -C09576 SMILE OCC(=C)C(=O)O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C C19H20O7 0 Marvin 26.1 7 2026-09-18 -C09576 InChI InChI=1S/C19H20O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,12-15,20H,1-4,6-8H2/t12-,13+,14+,15-,19+/m0/s1 C19H20O7 0 Marvin 26.1 7 2026-09-18 -C09576 InChIKey ZSXNBLOPYIJLQV-WSVVRNJXSA-N Marvin 26.1 7 2026-09-18 -C09577 SMILE COC(=O)C(=C)[C@H]1[C@H](O)[C@H]2C(=C)C(=O)OC[C@]2(C[C@@H]1OC(=O)C(=C)CO)C=C C20H24O8 0 Marvin 26.1 7 2026-09-18 -C09577 InChI InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 C20H24O8 0 Marvin 26.1 7 2026-09-18 -C09577 InChIKey FZALQGCQQJLGKE-BBNZOYGDSA-N Marvin 26.1 7 2026-09-18 -C09578 SMILE CC(C)=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C20H24O4 0 Marvin 26.1 7 2026-09-18 -C09578 InChI InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C20H24O4 0 Marvin 26.1 7 2026-09-18 -C09578 InChIKey CEKDWOBPPFOCDL-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -C09579 SMILE OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O C21H28O8 0 Marvin 26.1 7 2026-09-18 -C09579 InChI InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 C21H28O8 0 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O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C C15H16O5 0 Marvin 26.1 7 2026-09-18 -C09582 InChI InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-18 -C09582 InChIKey IFYQXAXVZGMFNW-MVIRXUPPSA-N Marvin 26.1 7 2026-09-18 -C09583 SMILE CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H22O7 0 Marvin 26.1 7 2026-09-18 -C09583 InChI InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H22O7 0 Marvin 26.1 7 2026-09-18 -C09583 InChIKey ZGXVZQZFVYSUDU-ULYHCOEVSA-N Marvin 26.1 7 2026-09-18 -C09584 SMILE O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C C15H16O5 0 Marvin 26.1 7 2026-09-18 -C09584 InChI InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-18 -C09584 InChIKey OLUMHNYQQSDTDB-MVIRXUPPSA-N Marvin 26.1 7 2026-09-18 -C09585 SMILE CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H24O7 0 Marvin 26.1 7 2026-09-18 -C09585 InChI InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H24O7 0 Marvin 26.1 7 2026-09-18 -C09585 InChIKey XFUPYBHPEVBTJS-ULYHCOEVSA-N Marvin 26.1 7 2026-09-18 -C09586 SMILE CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C21H28O7 0 Marvin 26.1 7 2026-09-18 -C09586 InChI InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 C21H28O7 0 Marvin 26.1 7 2026-09-18 -C09586 InChIKey VDPIGPWXCXCBKE-PTZLTHSXSA-N Marvin 26.1 7 2026-09-18 -C09587 SMILE C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]1[C@@H](CC3OC13C)C(=C)C[C@@H]2OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09587 InChI InChI=1S/C17H22O5/c1-7-5-11(20-9(3)18)13-8(2)16(19)21-15(13)14-10(7)6-12-17(14,4)22-12/h8,10-15H,1,5-6H2,2-4H3/t8-,10-,11-,12?,13+,14-,15-,17?/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09587 InChIKey CZIGIXZHIBZWBA-MGCWZZKMSA-N Marvin 26.1 7 2026-09-18 -C09588 SMILE C[NH+]1CCc2cc3OCOc3c3c2[C@@H]1CC31C=CC(=O)C=C1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09588 InChI InChI=1S/C18H17NO3/c1-19-7-4-11-8-14-17(22-10-21-14)16-15(11)13(19)9-18(16)5-2-12(20)3-6-18/h2-3,5-6,8,13H,4,7,9-10H2,1H3/p+1/t13-/m0/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09588 InChIKey NMVDXQMYKKNYFO-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C09589 SMILE C[NH+]1CCc2cc3OCOc3c3-c4cc(O)ccc4C[C@H]1c23 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09589 InChI InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09589 InChIKey DYAAXURJUVSJEZ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C09590 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 -C09590 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 -C09590 InChIKey UUURWWVPMHAACP-KYJUHHDHSA-P Marvin 26.1 7 2026-09-18 -C09591 SMILE COc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3OCOc3c2OC)c(C([O-])=O)c1OC C23H27NO8 0 Marvin 26.1 7 2026-09-18 -C09591 InChI InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) C23H27NO8 0 Marvin 26.1 7 2026-09-18 -C09591 InChIKey DEXMFYZAHXMZNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09592 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3c(OC)c12 C22H23NO7 0 Marvin 26.1 7 2026-09-18 -C09592 InChI InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 C22H23NO7 0 Marvin 26.1 7 2026-09-18 -C09592 InChIKey AKNNEGZIBPJZJG-MSOLQXFVSA-N Marvin 26.1 7 2026-09-18 -C09593 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(O)c12 C21H22NO7 1 Marvin 26.1 7 2026-09-18 -C09593 InChI InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-18 -C09593 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-18 -C09594 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C09594 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/p+1/t12-,13+,17+,18+/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C09594 InChIKey NNDKZTBFZTWKLA-QISBLDNZSA-O Marvin 26.1 7 2026-09-18 -C09595 SMILE COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC C21H18NO4 1 Marvin 26.1 7 2026-09-18 -C09595 InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-18 -C09595 InChIKey KKMPSGJPCCJYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09596 SMILE COc1ccc2C[C@H]3[NH+](C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 -C09596 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m1/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-18 -C09596 InChIKey FBCXFKWMGIWMJQ-IHLOFXLRSA-P Marvin 26.1 7 2026-09-18 -C09597 SMILE COc1cc2c(CC[NH+](C)[C@]22Cc3c4OCOc4ccc3C2=C)cc1O C21H22NO4 1 Marvin 26.1 7 2026-09-18 -C09597 InChI InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1 C21H22NO4 1 Marvin 26.1 7 2026-09-18 -C09597 InChIKey MDAWGFZRYVVBAS-NRFANRHFSA-O Marvin 26.1 7 2026-09-18 -C09598 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C09598 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C09598 InChIKey HGNHIFJNOKGSKI-WDYNHAJCSA-P Marvin 26.1 7 2026-09-18 -C09599 SMILE COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O C20H19NO5 0 Marvin 26.1 7 2026-09-18 -C09599 InChI InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 -C09599 InChIKey AHNUBWYOIHCGFN-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 -C09600 SMILE C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O C15H20O4 0 Marvin 26.1 7 2026-09-18 -C09600 InChI InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -C09600 InChIKey NGPDZEACIWDCKX-WUDKWMPASA-N Marvin 26.1 7 2026-09-18 -C09601 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1\C=C\C(C)=O C15H18O3 0 Marvin 26.1 7 2026-09-18 -C09601 InChI InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 -C09601 InChIKey RBRPTFMVULVGIC-ZTIIIDENSA-N Marvin 26.1 7 2026-09-18 -C09602 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09602 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09602 InChIKey DPSCQKGSAHTWSP-LPVYDGHXSA-N Marvin 26.1 7 2026-09-18 -C09603 SMILE C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09603 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-18 -C09603 InChIKey DPSCQKGSAHTWSP-LDYRWJSCSA-N Marvin 26.1 7 2026-09-18 -C09604 SMILE COc1cc2CC[NH+](C)[C@H](C)c2c(O)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-18 -C09604 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1 C13H20NO3 1 Marvin 26.1 7 2026-09-18 -C09604 InChIKey NKHMWHLJHODBEP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 -C09605 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C)C(=O)C[C@@H]12 C15H18O3 0 Marvin 26.1 7 2026-09-18 -C09605 InChI InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-18 -C09605 InChIKey UQNONRHPSCIIJO-BNYHBGRESA-N Marvin 26.1 7 2026-09-18 -C09606 SMILE O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C15H18O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2 C39H40N2O6 2 Marvin 26.1 7 2026-09-18 -C09608 InChIKey IWKHGZDMTOKGQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09609 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1Oc1c(Oc2c(O)c(OC)cc3CC[NH+](C)C(CC(C)C)c23)c(OC)cc2CC[NH+](C)C(CC(C)C)c12 C45H68N3O6 3 Marvin 26.1 7 2026-09-18 -C09609 InChI InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3 C45H68N3O6 3 Marvin 26.1 7 2026-09-18 -C09609 InChIKey AFQDIEHIPKSXRL-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C09610 SMILE COc1cc2CCN(C=O)\C(=C/c3ccc(OC)c(OC)c3O)c2cc1OC C21H23NO6 0 Marvin 26.1 7 2026-09-18 -C09610 InChI InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9- C21H23NO6 0 Marvin 26.1 7 2026-09-18 -C09610 InChIKey YYHGQOLZRYICRS-SXGWCWSVSA-N Marvin 26.1 7 2026-09-18 -C09611 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1OC C19H22NO3 1 Marvin 26.1 7 2026-09-18 -C09611 InChI InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 -C09611 InChIKey WUYQEGNOQLRQAQ-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -C09612 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12 C28H37N2O4 1 Marvin 26.1 7 2026-09-18 -C09612 InChI InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/p+1/t17-,20-,24-/m0/s1 C28H37N2O4 1 Marvin 26.1 7 2026-09-18 -C09612 InChIKey NCALAYAMQHIWMN-REIDKSKDSA-O Marvin 26.1 7 2026-09-18 -C09613 SMILE C[NH+]1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09613 InChI InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-18 -C09613 InChIKey IKMXUUHNYQWZBC-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -C09614 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C09614 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C09614 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -C09615 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C09615 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29-/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-18 -C09615 InChIKey DFOCUWZXJBAUSQ-FQLXRVMXSA-P Marvin 26.1 7 2026-09-18 -C09616 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-18 -C09616 InChI InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-18 -C09616 InChIKey QVCQYYYTMIZOGK-VQBAZXIRSA-N Marvin 26.1 7 2026-09-18 -C09617 SMILE O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H22O10 0 Marvin 26.1 7 2026-09-18 -C09617 InChI InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1 C20H22O10 0 Marvin 26.1 7 2026-09-18 -C09617 InChIKey UQKKDJWFQBNZBJ-MLYGIHNMSA-N Marvin 26.1 7 2026-09-18 -C09618 SMILE Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-18 -C09618 InChI InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 C15H14O4 0 Marvin 26.1 7 2026-09-18 -C09618 InChIKey UDGKKUWYNITJRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09619 SMILE CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c2ccc3OCOc3c12 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -C09619 InChI InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -C09619 InChIKey XRBIHOLQAKITPP-SBHAEUEKSA-N Marvin 26.1 7 2026-09-18 -C09621 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C09621 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C09621 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-18 -C09622 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(C=O)[C@@]2(O)[C@H]1C=O C17H26O5 0 Marvin 26.1 7 2026-09-18 -C09622 InChI InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 C17H26O5 0 Marvin 26.1 7 2026-09-18 -C09622 InChIKey SJFIYVCSGNWVPJ-GKKOWQTJSA-N Marvin 26.1 7 2026-09-18 -C09623 SMILE CC(=O)O[C@@H]1[C@@H]2[C@H](CC2(C)C)C(=C)CC\C=C(C)\C1=O C17H24O3 0 Marvin 26.1 7 2026-09-18 -C09623 InChI InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 C17H24O3 0 Marvin 26.1 7 2026-09-18 -C09623 InChIKey SXWKLEULMBLXJM-PCRFWOPQSA-N 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CC(=O)O[C@@H]1C=C(C=O)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 C17H24O5 0 Marvin 26.1 7 2026-09-18 -C09638 InChI InChI=1S/C17H24O5/c1-11(20)22-13-8-12(9-18)17(21,10-19)16(4)7-5-6-15(2,3)14(13)16/h8-10,13-14,21H,5-7H2,1-4H3/t13-,14+,16+,17-/m1/s1 C17H24O5 0 Marvin 26.1 7 2026-09-18 -C09638 InChIKey UKLMEFSRPRDOLD-YQFWSFKMSA-N Marvin 26.1 7 2026-09-18 -C09639 SMILE CC(C)[C@@H]1CC[C@]2(C)C3CC=C(C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -C09639 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12?,13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C09639 InChIKey VLXDPFLIRFYIME-LUGNKYPNSA-N Marvin 26.1 7 2026-09-18 -C09640 SMILE COc1cc2[C@H](C)[NH2+]CCc2cc1O C11H16NO2 1 Marvin 26.1 7 2026-09-18 -C09640 InChI InChI=1S/C11H15NO2/c1-7-9-6-11(14-2)10(13)5-8(9)3-4-12-7/h5-7,12-13H,3-4H2,1-2H3/p+1/t7-/m0/s1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -C09640 InChIKey YTPRLBGPGZHUPD-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 -C09641 SMILE 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CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -C09647 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C09647 InChIKey XUEHVOLRMXNRKQ-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 -C09648 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CCC(=C)[C@@H]2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -C09648 InChI InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C09648 InChIKey FSRZGYRCMPZNJF-KHMAMNHCSA-N Marvin 26.1 7 2026-09-18 -C09649 SMILE C[C@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 -C09649 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C15H22 0 Marvin 26.1 7 2026-09-18 -C09649 InChIKey VMYXUZSZMNBRCN-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -C09650 SMILE Cc1c(O)ccc2CC[C@H](Oc12)c1ccc(O)cc1 C16H16O3 0 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InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24+,25-/m0/s1 C25H32O13 0 Marvin 26.1 7 2026-09-18 -C09794 InChIKey RFWGABANNQMHMZ-AGKURNLASA-N Marvin 26.1 7 2026-09-18 -C09795 SMILE CSC(=O)OCC1=C[C@@H]2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@H]23 C18H22O11S 0 Marvin 26.1 7 2026-09-18 -C09795 InChI InChI=1S/C18H22O11S/c1-30-18(24)26-4-6-2-8-11-7(15(23)27-8)5-25-16(10(6)11)29-17-14(22)13(21)12(20)9(3-19)28-17/h2,5,8-14,16-17,19-22H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C18H22O11S 0 Marvin 26.1 7 2026-09-18 -C09795 InChIKey OJISWUQNQQWEND-FCVLBCLDSA-N Marvin 26.1 7 2026-09-18 -C09796 SMILE COC(=O)C1=CO[C@@H]2O[C@H]3\C(=C/C)C(=O)O[C@]33C=C[C@H]1[C@H]23 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C09796 InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C=CCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09809 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09809 InChIKey GHVYLQATKJQWLV-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C09810 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC=CC1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09810 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09810 InChIKey WBFPJXYSCWCOLU-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C09811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09811 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09811 InChIKey YTTZSBMCHSFQSJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C09812 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1O C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09812 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09812 InChIKey OIFANTIHESWSAR-AZKLLKNGSA-I Marvin 26.1 7 2026-09-18 -C09813 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1=O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09813 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09813 InChIKey BGLNPJARTQOCKR-OXXAVVHVSA-I Marvin 26.1 7 2026-09-18 -C09814 SMILE N#Cc1ccccc1 C7H5N 0 Marvin 26.1 7 2026-09-18 -C09814 InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H C7H5N 0 Marvin 26.1 7 2026-09-18 -C09814 InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09815 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-18 -C09815 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-18 -C09815 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09816 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 -C09816 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 -C09816 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 -C09817 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C09817 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C09817 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 -C09818 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C09818 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C09818 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-18 -C09819 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)[C@@H](O)c1ccccc1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C09819 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,23+,24-,25-,26+,30-/m1/s1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C09819 InChIKey DVSQFPLMOLPRDU-BFUQQYMQSA-H Marvin 26.1 7 2026-09-18 -C09820 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C09820 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C09820 InChIKey SGNPJINSCKFITG-LEVHLJKTSA-H Marvin 26.1 7 2026-09-18 -C09821 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09821 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C09821 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C09822 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 -C09822 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 -C09822 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C09823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09823 InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C09823 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C09824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1O C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C09824 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1 C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C09824 InChIKey IDVOAQDDLQQSLO-CXCAYBSSSA-I Marvin 26.1 7 2026-09-18 -C09825 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C09825 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C09825 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 -C09826 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C09826 InChI InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C09826 InChIKey SUYJZKRQHBQNCA-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -C09827 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -C09827 InChI InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -C09827 InChIKey URFCJEUYXNAHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C09828 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O13 0 Marvin 26.1 7 2026-09-18 -C09828 InChI InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O13 0 Marvin 26.1 7 2026-09-18 -C09828 InChIKey UVPBNPUZWAOBQX-AFUJZTQMSA-N Marvin 26.1 7 2026-09-18 -C09829 SMILE COC(=O)c1ccc(O)c(c1)[C@@H]1[C@H](Oc2c1c(OC)cc(O)c2C(=O)CCc1ccccc1)C(C)(C)O C29H30O8 0 Marvin 26.1 7 2026-09-18 -C09829 InChI InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1 C29H30O8 0 Marvin 26.1 7 2026-09-18 -C09829 InChIKey KGNWKZGVYSTAOX-HOFKKMOUSA-N Marvin 26.1 7 2026-09-18 -C09830 SMILE COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 C28H34O14 0 Marvin 26.1 7 2026-09-18 -C09830 InChI InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C28H34O14 0 Marvin 26.1 7 2026-09-18 -C09830 InChIKey NLAWPKPYBMEWIR-SKYQDXIQSA-N Marvin 26.1 7 2026-09-18 -C09831 SMILE COc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C21H22O6 0 Marvin 26.1 7 2026-09-18 -C09831 InChI InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 C21H22O6 0 Marvin 26.1 7 2026-09-18 -C09831 InChIKey UQFQODVSORPELA-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -C09832 SMILE CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C09832 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C09832 InChIKey YHWNASRGLKJRJJ-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -C09833 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -C09833 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -C09833 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -C09834 SMILE CC(C)=CCC12Oc3cc([O-])c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-18 -C09834 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26+,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-18 -C09834 InChIKey XETHJOZXBVWLLM-QAHMVTMMSA-M Marvin 26.1 7 2026-09-18 -C09835 SMILE CC(C)=CCC12Oc3cc([O-])c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-18 -C09835 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26-,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-18 -C09835 InChIKey XETHJOZXBVWLLM-ZGXWVFFRSA-M Marvin 26.1 7 2026-09-18 -C09836 SMILE CC(C)C12CCC(C)(OO1)C=C2 C10H16O2 0 Marvin 26.1 7 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C18H30NO4 1 Marvin 26.1 7 2026-09-18 -C09878 InChI InChI=1S/C18H29NO4/c1-11-10-17-13-5-3-7-19(17)8-4-6-18(17,22)14(16(11)21)9-15(13)23-12(2)20/h11,13-16,21-22H,3-10H2,1-2H3/p+1/t11-,13+,14+,15+,16?,17-,18-/m0/s1 C18H30NO4 1 Marvin 26.1 7 2026-09-18 -C09878 InChIKey ZHMNKOPAHVBXQW-DXSUCPIWSA-O Marvin 26.1 7 2026-09-18 -C09879 SMILE C[C@@H]1C[C@H]2CC(=O)[C@]34CCC[NH+](C3)CCC[C@]24C(=O)C1 C17H26NO2 1 Marvin 26.1 7 2026-09-18 -C09879 InChI InChI=1S/C17H25NO2/c1-12-8-13-10-14(19)16-4-2-6-18(11-16)7-3-5-17(13,16)15(20)9-12/h12-13H,2-11H2,1H3/p+1/t12-,13+,16+,17-/m1/s1 C17H26NO2 1 Marvin 26.1 7 2026-09-18 -C09879 InChIKey SJIMDGIDDDGXLI-OSRSDYAFSA-O Marvin 26.1 7 2026-09-18 -C09880 SMILE CC1=CCC2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 -C09880 InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -C09880 InChIKey GRWFGVWFFZKLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09881 SMILE COC(=O)C(C)C[C@@]12[C@@H]3CCC[NH+]1CC=CC2=CC[C@H]3O C17H26NO3 1 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SMILE C[C@@H]1C[C@H]2Cc3nc(O)ccc3[C@]3(C1)[C@@H]2CCC[NH+]3C C17H25N2O 1 Marvin 26.1 7 2026-09-18 -C09890 InChI InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17?/m1/s1 C17H25N2O 1 Marvin 26.1 7 2026-09-18 -C09890 InChIKey SIQKNJDHWYZFFT-JRYBQZLYSA-O Marvin 26.1 7 2026-09-18 -C09891 SMILE C[C@H]1C[C@H](C[C@@H]2CC[C@]3(O)[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5[NH+](C)C4)CC3=N2)[C@@H]2CCCN([C@@H]2C1)C(C)=O C30H50N3O2 1 Marvin 26.1 7 2026-09-18 -C09891 InChI InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1 C30H50N3O2 1 Marvin 26.1 7 2026-09-18 -C09891 InChIKey QRIZONDFXOOWTA-MREYPERPSA-O Marvin 26.1 7 2026-09-18 -C09892 SMILE C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@H]2CCC[NH2+][C@@H]2C1 C16H32N2 2 Marvin 26.1 7 2026-09-18 -C09892 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26.1 7 2026-09-18 -C09895 InChI InChI=1S/C17H26N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h11-13H,3-10H2,1-2H3,(H,18,20)/t11-,12+,13+,17?/m1/s1 C17H26N2O 0 Marvin 26.1 7 2026-09-18 -C09895 InChIKey HXJHQEWSHQXRPH-LKKKIQRRSA-N Marvin 26.1 7 2026-09-18 -C09896 SMILE CC(C)=C1CC[C@]2(C)O[C@@H]2C1=O C10H14O2 0 Marvin 26.1 7 2026-09-18 -C09896 InChI InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C09896 InChIKey AKASWINDKIEEBO-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 -C09897 SMILE C\C=C1\[C@H]2CC(C)=C[C@]1([NH3+])c1ccc(O)nc1C2 C15H19N2O 1 Marvin 26.1 7 2026-09-18 -C09897 InChI InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-5,8,10H,6-7,16H2,1-2H3,(H,17,18)/p+1/b11-3-/t10-,15+/m0/s1 C15H19N2O 1 Marvin 26.1 7 2026-09-18 -C09897 InChIKey APLHEOBEIBHCHW-SEQYCRGISA-O Marvin 26.1 7 2026-09-18 -C09898 SMILE CC(C)C1=CC=C(C)CC1 C10H16 0 Marvin 26.1 7 2026-09-18 -C09898 InChI 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-C09982 SMILE COc1ccc(cc1O)C1=CC(=O)c2c(O)c(OC)c([O-])c(OC)c2O1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C09982 InChI InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)12-7-10(20)13-14(21)17(24-2)15(22)18(25-3)16(13)26-12/h4-7,19,21-22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C09982 InChIKey BTMNGQCCCWTUQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C09983 SMILE COc1c2C(O)OC(=O)c2cc(OCC=C(C)C)c1C C15H18O5 0 Marvin 26.1 7 2026-09-18 -C09983 InChI InChI=1S/C15H18O5/c1-8(2)5-6-19-11-7-10-12(13(18-4)9(11)3)15(17)20-14(10)16/h5,7,15,17H,6H2,1-4H3 C15H18O5 0 Marvin 26.1 7 2026-09-18 -C09983 InChIKey CYYPEFYKFZTPFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C09984 SMILE C[C@H]1CCc2c1c[n+](CCc1ccc(O)cc1)cc2C C18H22NO 1 Marvin 26.1 7 2026-09-18 -C09984 InChI InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1/t13-/m0/s1 C18H22NO 1 Marvin 26.1 7 2026-09-18 -C09984 InChIKey CKHCFVWFFIHGMT-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -C09985 SMILE COC(=O)c1cncc2[C@H](C)N=C([O-])Cc12 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C09985 InChI InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/p-1/t6-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C09985 InChIKey KSMITTDZTTZFML-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C09986 SMILE COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12 C11H13NO3 0 Marvin 26.1 7 2026-09-18 -C09986 InChI InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1 C11H13NO3 0 Marvin 26.1 7 2026-09-18 -C09986 InChIKey SEQJFRYHSZPDOC-HZGVNTEJSA-N Marvin 26.1 7 2026-09-18 -C09987 SMILE C[C@H]1CC[C@H]2[C@H]1C[NH+](C)C[C@H]2C C11H22N 1 Marvin 26.1 7 2026-09-18 -C09987 InChI InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1 C11H22N 1 Marvin 26.1 7 2026-09-18 -C09987 InChIKey HGTMGCDIPYGVKA-ZDCRXTMVSA-O Marvin 26.1 7 2026-09-18 -C09988 SMILE C[C@H]1[C@@H]2C[NH+](C)C[C@H](C)C2=CC1=O C11H18NO 1 Marvin 26.1 7 2026-09-18 -C09988 InChI InChI=1S/C11H17NO/c1-7-5-12(3)6-10-8(2)11(13)4-9(7)10/h4,7-8,10H,5-6H2,1-3H3/p+1/t7-,8-,10-/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 -C09988 InChIKey QGCAKXUASFKRJA-NRPADANISA-O Marvin 26.1 7 2026-09-18 -C09989 SMILE CC1CCC2C1C[NH+](C)CC2CO C11H22NO 1 Marvin 26.1 7 2026-09-18 -C09989 InChI InChI=1S/C11H21NO/c1-8-3-4-10-9(7-13)5-12(2)6-11(8)10/h8-11,13H,3-7H2,1-2H3/p+1 C11H22NO 1 Marvin 26.1 7 2026-09-18 -C09989 InChIKey CRVXJVHSLVEDRI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C09990 SMILE C[C@@H]1CC[C@H]([NH+]2C[C@]3(CS[C@]4(C3)CC[C@H]3[C@H](C)CC[C@H]([NH+]3C4)c3ccoc3)CC[C@@H]12)c1ccoc1 C30H44N2O2S 2 Marvin 26.1 7 2026-09-18 -C09990 InChI InChI=1S/C30H42N2O2S/c1-21-3-5-27(23-9-13-33-15-23)31-18-29(11-7-25(21)31)17-30(35-20-29)12-8-26-22(2)4-6-28(32(26)19-30)24-10-14-34-16-24/h9-10,13-16,21-22,25-28H,3-8,11-12,17-20H2,1-2H3/p+2/t21-,22-,25+,26+,27+,28+,29+,30+/m1/s1 C30H44N2O2S 2 Marvin 26.1 7 2026-09-18 -C09990 InChIKey WBMOHCBEBDKSBI-JYZUVFRYSA-P Marvin 26.1 7 2026-09-18 -C09991 SMILE COCc1cncc2[C@@H](C)CCc12 C11H15NO 0 Marvin 26.1 7 2026-09-18 -C09991 InChI InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 C11H15NO 0 Marvin 26.1 7 2026-09-18 -C09991 InChIKey ZRJLCVQCZVXUFB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C09992 SMILE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)c3cccnc3CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@]1(C)O C43H49NO19 0 Marvin 26.1 7 2026-09-18 -C09992 InChI InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 C43H49NO19 0 Marvin 26.1 7 2026-09-18 -C09992 InChIKey XQDBHSNYTFRCNJ-OURLNJDISA-N Marvin 26.1 7 2026-09-18 -C09993 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 -C09993 InChI InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 -C09993 InChIKey OMVRKRVDDRUXPW-RJJCKBEYSA-M Marvin 26.1 7 2026-09-18 -C09994 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccccc2)[NH+](C)C)[C@H](Oc2ccc(cc2)\C=C/N=C1/[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 -C09994 InChI InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/p-1/b21-20-/t23-,28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 -C09994 InChIKey GVFKEVFAPIUOAI-ONQAJXPKSA-M Marvin 26.1 7 2026-09-18 -C09995 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-18 -C09995 InChI InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/p-1/b25-24-/t34-,35-,36-,37-,38+/m0/s1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-18 -C09995 InChIKey WQGSMNQYDWWZGF-RLLMKXODSA-M Marvin 26.1 7 2026-09-18 -C09996 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])C(C)C C31H38N5O4 -1 Marvin 26.1 7 2026-09-18 -C09996 InChI InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/p-1/b15-14-/t25-,26-,27-,28-/m0/s1 C31H38N5O4 -1 Marvin 26.1 7 2026-09-18 -C09996 InChIKey SBDJWBSJRCPRDV-DAEFBSHISA-M Marvin 26.1 7 2026-09-18 -C09997 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2c[nH]c3ccccc23)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C33H42N5O4 -1 Marvin 26.1 7 2026-09-18 -C09997 InChI InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/p-1/b17-16-/t21-,27-,28-,29-,30-/m0/s1 C33H42N5O4 -1 Marvin 26.1 7 2026-09-18 -C09997 InChIKey ZNUMAFXIQXNMMH-UZFRKIFNSA-M Marvin 26.1 7 2026-09-18 -C09998 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)\C=C/N=C([O-])\[C@H](Cc3ccccc3)[NH+]=C([O-])[C@@H]12 C39H46N5O5 -1 Marvin 26.1 7 2026-09-18 -C09998 InChI InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/p-1/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 C39H46N5O5 -1 Marvin 26.1 7 2026-09-18 -C09998 InChIKey BZXBQQGSSIQELG-HVQQJYASSA-M Marvin 26.1 7 2026-09-18 -C09999 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]([NH+]=C1[O-])C(=O)c1ccccc1)c1ccccc1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-18 -C09999 InChI InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/p-1/b21-20-/t22-,27-,28-,29-,31+/m0/s1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-18 -C09999 InChIKey JGTFUPZKTHJDJO-NLPARSELSA-M Marvin 26.1 7 2026-09-18 -C10000 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]2CCCN2C1=O)c1ccccc1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10000 InChI InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10000 InChIKey DTRFQNPOYWLHOU-RIINEJRYSA-M Marvin 26.1 7 2026-09-18 -C10001 SMILE CC(C)[C@@H]1Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C([O-])[C@H]1N=C([O-])[C@@H]1CCC[NH+]1C C29H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10001 InChI InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b16-15-/t23-,24-,25-,26-/m0/s1 C29H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10001 InChIKey IDZLSIWTJUALRQ-JKNOKTCPSA-M Marvin 26.1 7 2026-09-18 -C10002 SMILE CC(C)C[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 -C10002 InChI InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/p-1/b20-19-/t28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-18 -C10002 InChIKey NAMLDTWANUOXLT-GQIVPORTSA-M Marvin 26.1 7 2026-09-18 -C10003 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 -C10003 InChI InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-18 -C10003 InChIKey ULQXKOIGVXLOOC-RJJCKBEYSA-M Marvin 26.1 7 2026-09-18 -C10004 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C([O-])=NCC(=O)c2ccc(OC1(C)C)cc2 C37H47N6O6 -3 Marvin 26.1 7 2026-09-18 -C10004 InChI InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/p-3/t22-,28-,30-,31-,32+/m0/s1 C37H47N6O6 -3 Marvin 26.1 7 2026-09-18 -C10004 InChIKey ATQXXRJEZULCTG-DLCFQVRISA-K Marvin 26.1 7 2026-09-18 -C10005 SMILE CC[C@@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])c1ccccc1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-18 -C10005 InChI InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p-1/b18-17-/t21-,25+,26+,27+,28-/m1/s1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-18 -C10005 InChIKey KGRSGRNSVOPQEA-NNQIDPCFSA-M Marvin 26.1 7 2026-09-18 -C10006 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10006 InChI InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10006 InChIKey QMQZKCJJHAIMPG-RIINEJRYSA-M Marvin 26.1 7 2026-09-18 -C10007 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])c1ccccc1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-18 -C10007 InChI InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/p-1/b19-18-/t29-,30-,31-,32+/m0/s1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-18 -C10007 InChIKey BDHCXPWIDHVEQN-LKTJRWEVSA-M Marvin 26.1 7 2026-09-18 -C10008 SMILE C[NH2+][C@@H](C(C)C)C(=O)O[C@H]([C@@H](N=C(O)C(N=C([O-])[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C)=C(C)C)C(\[O-])=N/C=C\c1ccc(O)cc1)c1ccccc1 C39H49N5O7 0 Marvin 26.1 7 2026-09-18 -C10008 InChI InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1 C39H49N5O7 0 Marvin 26.1 7 2026-09-18 -C10008 InChIKey HXLYZPGZSZWTSW-ISFPBDNKSA-N Marvin 26.1 7 2026-09-18 -C10009 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH+](C)C C29H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10009 InChI InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b15-14-/t19-,23-,24-,26-/m0/s1 C29H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10009 InChIKey ZGVZGFFCCVLGFC-BTIMGDGLSA-M Marvin 26.1 7 2026-09-18 -C10010 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH2+]C C28H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10010 InChI InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/p-1/b14-13-/t18-,22-,23-,25-/m0/s1 C28H35N4O4 -1 Marvin 26.1 7 2026-09-18 -C10010 InChIKey HBLUGHSSFJXCOA-DEYBTNLMSA-M Marvin 26.1 7 2026-09-18 -C10011 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H]2[C@H](CCN2C(=O)C[NH+](C)C)Oc2ccc(cc2)\C=C/N=C1/[O-] C23H32N4O4 0 Marvin 26.1 7 2026-09-18 -C10011 InChI InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1 C23H32N4O4 0 Marvin 26.1 7 2026-09-18 -C10011 InChIKey JPEVGZLXTREPOA-WRFCVBCGSA-N Marvin 26.1 7 2026-09-18 -C10012 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CN=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C31H43N4O5 -1 Marvin 26.1 7 2026-09-18 -C10012 InChI InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/p-1/t20-,24-,25?,26-,27-,28-/m0/s1 C31H43N4O5 -1 Marvin 26.1 7 2026-09-18 -C10012 InChIKey STKZKAJIJHJDCQ-CVCFRWPJSA-M Marvin 26.1 7 2026-09-18 -C10013 SMILE CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)\C=C/N=C([O-])\[C@@H]([NH+]=C2[O-])C(C)C)c2ccccc2)C1=O C30H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10013 InChI InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/p-1/b18-17-/t24?,25-,26-,27+/m0/s1 C30H37N4O4 -1 Marvin 26.1 7 2026-09-18 -C10013 InChIKey WAYZHHGAMCRHBA-TYLJBMGJSA-M Marvin 26.1 7 2026-09-18 -C10014 SMILE C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C38H44N5O5 -1 Marvin 26.1 7 2026-09-18 -C10014 InChI InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/p-1/b21-20-/t30-,31-,32-,33-,34-/m0/s1 C38H44N5O5 -1 Marvin 26.1 7 2026-09-18 -C10014 InChIKey OKWFLKIFQAURIN-RQXRXZBQSA-M Marvin 26.1 7 2026-09-18 -C10015 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3 C33H48N5O6 -1 Marvin 26.1 7 2026-09-18 -C10015 InChI InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/p-1/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1 C33H48N5O6 -1 Marvin 26.1 7 2026-09-18 -C10015 InChIKey NXCUAFMNFVTKHA-YEEQOOFQSA-M Marvin 26.1 7 2026-09-18 -C10016 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3 C32H46N5O6 -1 Marvin 26.1 7 2026-09-18 -C10016 InChI InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/p-1/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 C32H46N5O6 -1 Marvin 26.1 7 2026-09-18 -C10016 InChIKey BRUITOXHBSVJME-IIMYRAIISA-M Marvin 26.1 7 2026-09-18 -C10017 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])c(c([O-])cc2O1)-c1c(O)cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C30H15O10 -3 Marvin 26.1 7 2026-09-18 -C10017 InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-18 -C10017 InChIKey BACLASYRJRZXMY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C10018 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])cc([O-])c(c2O1)-c1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C30H15O10 -3 Marvin 26.1 7 2026-09-18 -C10018 InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-18 -C10018 InChIKey YUSWMAULDXZHPY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C10019 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 -C10019 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 -C10019 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10020 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 -C10020 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 -C10020 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 -C10021 SMILE COC1=C(Oc2cc([O-])c(OC)c(O)c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -C10021 InChI InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -C10021 InChIKey KIGVXRGRNLQNNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10022 SMILE COc1cc([O-])cc2OC(=C(O)C(=O)c12)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10022 InChI InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10022 InChIKey RJBAXROZAXAEEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10023 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -C10023 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -C10023 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10024 SMILE COc1cc2OC(=CC(=O)c2c(OC)c1OC)c1ccccc1 C18H16O5 0 Marvin 26.1 7 2026-09-18 -C10024 InChI InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 C18H16O5 0 Marvin 26.1 7 2026-09-18 -C10024 InChIKey HJNJAUYFFFOFBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10025 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 -C10025 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 -C10025 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 -C10026 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C26H26O15 -2 Marvin 26.1 7 2026-09-18 -C10026 InChI InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/p-2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C26H26O15 -2 Marvin 26.1 7 2026-09-18 -C10026 InChIKey XBGYTZHKGMCEGE-VYUBKLCTSA-L Marvin 26.1 7 2026-09-18 -C10027 SMILE COC1=C(Oc2c(OC)c(OC)cc(O)c2C1=O)c1cccc(Cl)c1[O-] C18H14ClO7 -1 Marvin 26.1 7 2026-09-18 -C10027 InChI InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3/p-1 C18H14ClO7 -1 Marvin 26.1 7 2026-09-18 -C10027 InChIKey JLSQXYITDXJTKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10028 SMILE Oc1cc([O-])cc2OC(=CC(=O)c12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 -C10028 InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 -C10028 InChIKey RTIXKCRFFJGDFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10029 SMILE COc1cc(OC)c2C(=O)C=C(Oc2c1)c1ccccc1 C17H14O4 0 Marvin 26.1 7 2026-09-18 -C10029 InChI InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 C17H14O4 0 Marvin 26.1 7 2026-09-18 -C10029 InChIKey JRFZSUMZAUHNSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10030 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 -C10030 InChI InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 -C10030 InChIKey NBVTYGIYKCPHQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10031 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C10031 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C10031 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10032 SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c(OC)c(OC)cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C10032 InChI InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C10032 InChIKey VKOSQMWSWLZQPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10033 SMILE 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2026-09-18 -C10039 SMILE COc1ccc(cc1O)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C28H31O15 -1 Marvin 26.1 7 2026-09-18 -C10039 InChI InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/p-1/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H31O15 -1 Marvin 26.1 7 2026-09-18 -C10039 InChIKey GZSOSUNBTXMUFQ-YFAPSIMESA-M Marvin 26.1 7 2026-09-18 -C10040 SMILE COc1ccc(cc1OC)C1=CC(=O)c2c(O)c(OC)c([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C10040 InChI InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C10040 InChIKey DRRWBCNQOKKKOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10041 SMILE OC1=C(Oc2cc([O-])ccc2C1=O)c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -C10041 InChI 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COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(OC)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 -C10117 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 -C10117 InChIKey KQFUXLQBMQGNRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10118 SMILE COc1c([O-])cc2OC(=C([O-])C(=O)c2c1O)c1ccc(O)c(O)c1 C16H10O8 -2 Marvin 26.1 7 2026-09-18 -C10118 InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-2 C16H10O8 -2 Marvin 26.1 7 2026-09-18 -C10118 InChIKey JMIFIYIEXODVTO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10119 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10119 InChI InChI=1S/C16H12O7/c1-22-13-6-12-14(16(21)15(13)20)10(19)5-11(23-12)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10119 InChIKey QWUHUBDKQQPMQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10120 SMILE Cc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccc(O)c(O)c1 C16H10O7 -2 Marvin 26.1 7 2026-09-18 -C10120 InChI InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3/p-2 C16H10O7 -2 Marvin 26.1 7 2026-09-18 -C10120 InChIKey DTFXGVGIKNSCQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10121 SMILE Oc1ccc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 -C10121 InChI InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 -C10121 InChIKey KYLWJAUHHPTDDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10122 SMILE OC1=C(Oc2cc([O-])c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C15H8O8 -2 Marvin 26.1 7 2026-09-18 -C10122 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H/p-2 C15H8O8 -2 Marvin 26.1 7 2026-09-18 -C10122 InChIKey ZVOLCUVKHLEPEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10123 SMILE O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCC[NH2+]1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C10123 InChI InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/p+1/b12-11+/t18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C10123 InChIKey XNURMNJHFKSULV-DXRVJIQQSA-O Marvin 26.1 7 2026-09-18 -C10124 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-18 -C10124 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-18 -C10124 InChIKey AIQMLBKBQCVDEY-DWOUCZDBSA-N Marvin 26.1 7 2026-09-18 -C10125 SMILE CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C12H21N2O 1 Marvin 26.1 7 2026-09-18 -C10125 InChI InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1 C12H21N2O 1 Marvin 26.1 7 2026-09-18 -C10125 InChIKey APKLQIQRPUDADG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -C10126 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C10126 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -C10126 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -C10127 SMILE COC1=CC(=O)OC(=C1)c1cccnc1 C11H9NO3 0 Marvin 26.1 7 2026-09-18 -C10127 InChI InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3 C11H9NO3 0 Marvin 26.1 7 2026-09-18 -C10127 InChIKey WOOQLVPKDONBEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10128 SMILE C[NH+]1CCC=C(C1)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-18 -C10128 InChI InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-18 -C10128 InChIKey DNJFTXKSFAMXQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10129 SMILE COC(=O)C1=CCC[NH+](C)C1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 -C10129 InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 -C10129 InChIKey HJJPJSXJAXAIPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10130 SMILE C[NH+]1CCCC[C@@H]1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -C10130 InChI InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -C10130 InChIKey SYCAKKSJEGVPOL-QXAKKESOSA-O Marvin 26.1 7 2026-09-18 -C10131 SMILE O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 -C10131 InChI InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-18 -C10131 InChIKey XIZYLQMCWHMQNP-ZHJNCLIFSA-O Marvin 26.1 7 2026-09-18 -C10132 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-18 -C10132 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-18 -C10132 InChIKey AIQMLBKBQCVDEY-OZRXBMAMSA-N Marvin 26.1 7 2026-09-18 -C10133 SMILE NC(=[NH2+])c1cc[nH]c1 C5H8N3 1 Marvin 26.1 7 2026-09-18 -C10133 InChI InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-18 -C10133 InChIKey XVEVWOAHSYZRQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10134 SMILE O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-18 -C10134 InChI InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-18 -C10134 InChIKey ASJDJBXXEHTEBW-GPTQDWHKSA-N Marvin 26.1 7 2026-09-18 -C10135 SMILE C[C@H]1[NH2+][C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)[NH2+]1 C28H52N2O4 2 Marvin 26.1 7 2026-09-18 -C10135 InChI InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2/t21-,22?,23+,24+,25-,26-/m0/s1 C28H52N2O4 2 Marvin 26.1 7 2026-09-18 -C10135 InChIKey AMSCMASJCYVAIF-HIBKZIAOSA-P Marvin 26.1 7 2026-09-18 -C10136 SMILE C[C@H]1[NH2+][C@@H](CCCCCCCCCCC(C)=O)CC[C@H]1O C18H36NO2 1 Marvin 26.1 7 2026-09-18 -C10136 InChI InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 -C10136 InChIKey QPRMGHKASRLPJP-FGTMMUONSA-O Marvin 26.1 7 2026-09-18 -C10137 SMILE COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)[NH+]1C C14H22NO4 1 Marvin 26.1 7 2026-09-18 -C10137 InChI InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1 C14H22NO4 1 Marvin 26.1 7 2026-09-18 -C10137 InChIKey WCNPJVPXLWJQIR-HKSFMPNISA-O Marvin 26.1 7 2026-09-18 -C10138 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-18 -C10138 InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 C8H15N 0 Marvin 26.1 7 2026-09-18 -C10138 InChIKey PQSOVRNZJIENNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10139 SMILE CC\C=C\C=C\C=C\C=C\[C@@H]1CC[C@H](O)[C@H](C)[NH+]1C C17H28NO 1 Marvin 26.1 7 2026-09-18 -C10139 InChI InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1 C17H28NO 1 Marvin 26.1 7 2026-09-18 -C10139 InChIKey UIYRNLNPZZABGX-JSWQWYJJSA-O Marvin 26.1 7 2026-09-18 -C10140 SMILE N[C@@]1(CC[NH2+]C1)C([O-])=O C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10140 InChI InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10140 InChIKey DWAKXSZUASEUHH-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C10141 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -C10141 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -C10141 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 -C10142 SMILE C[NH+]1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1 C13H20NO2 1 Marvin 26.1 7 2026-09-18 -C10142 InChI InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1 C13H20NO2 1 Marvin 26.1 7 2026-09-18 -C10142 InChIKey YBQKKTNDAXVYGX-WZRBSPASSA-O Marvin 26.1 7 2026-09-18 -C10143 SMILE OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O C6H13NO4 0 Marvin 26.1 7 2026-09-18 -C10143 InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-18 -C10143 InChIKey PFYHYHZGDNWFIF-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 -C10144 SMILE OC[C@H]1[NH2+]CC[C@@H](O)[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-18 -C10144 InChI InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-18 -C10144 InChIKey YZNNBIPIQWYLDM-HSUXUTPPSA-O Marvin 26.1 7 2026-09-18 -C10145 SMILE C[C@H]1OC(=O)[C@@H](\N=C\c2ccc(CO)n2C2[C@H](C)[C@@H](C)OC2=O)[C@@H]1C C18H24N2O5 0 Marvin 26.1 7 2026-09-18 -C10145 InChI InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16?/m1/s1 C18H24N2O5 0 Marvin 26.1 7 2026-09-18 -C10145 InChIKey RYQKWJPWKLPCHJ-NWZRZUMISA-N Marvin 26.1 7 2026-09-18 -C10146 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-18 -C10146 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-18 -C10146 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10147 SMILE C[NH+]1[C@H](CC[C@@H]1[C@@H]1SSC[C@@H]1O)[C@@H]1SSC[C@@H]1O C11H20NO2S4 1 Marvin 26.1 7 2026-09-18 -C10147 InChI InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/p+1/t6-,7-,8+,9+,10+,11+/m1/s1 C11H20NO2S4 1 Marvin 26.1 7 2026-09-18 -C10147 InChIKey BEZBZIDWLUURMB-VCACHIOZSA-O Marvin 26.1 7 2026-09-18 -C10148 SMILE Oc1ccc(cc1)C(C#N)N1CCCCC1 C13H16N2O 0 Marvin 26.1 7 2026-09-18 -C10148 InChI InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2 C13H16N2O 0 Marvin 26.1 7 2026-09-18 -C10148 InChIKey HNFAREZIVBKEJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10149 SMILE [O-]C(=O)C1=CCC[NH2+]C1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C10149 InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C10149 InChIKey QTDZOWFRBNTPQR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10150 SMILE COc1nc(O)c(C(=O)[C@H](C)C\C=C\C)c(O)c1OC C14H19NO5 0 Marvin 26.1 7 2026-09-18 -C10150 InChI InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1 C14H19NO5 0 Marvin 26.1 7 2026-09-18 -C10150 InChIKey FPYAYFJAGDIMEX-HQZHTGGTSA-N Marvin 26.1 7 2026-09-18 -C10151 SMILE C[N+]1(C)CCC(O)[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 -C10151 InChI InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 -C10151 InChIKey DJMIFDZBCUUQJN-GDVGLLTNSA-N Marvin 26.1 7 2026-09-18 -C10152 SMILE C[C@@H](O)C[C@H]1CCC[NH+]1C C8H18NO 1 Marvin 26.1 7 2026-09-18 -C10152 InChI InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C10152 InChIKey CWMYODFAUAJKIV-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 -C10153 SMILE CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)[NH+]1C C18H26NO2 1 Marvin 26.1 7 2026-09-18 -C10153 InChI InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17?/m1/s1 C18H26NO2 1 Marvin 26.1 7 2026-09-18 -C10153 InChIKey SEUNPTJHBYYPOX-GARXDOFDSA-O Marvin 26.1 7 2026-09-18 -C10154 SMILE C[C@@H]1[NH2+][C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)[NH2+]3)C[NH+]3CCCC23)CC[C@@H]1O C40H78N3O2 3 Marvin 26.1 7 2026-09-18 -C10154 InChI InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/p+3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 C40H78N3O2 3 Marvin 26.1 7 2026-09-18 -C10154 InChIKey JOTBJXJGDRSICD-TWELVPRFSA-Q Marvin 26.1 7 2026-09-18 -C10155 SMILE O[C@H]1C[NH+]2CCCC[C@H]2[C@@H]1O C8H16NO2 1 Marvin 26.1 7 2026-09-18 -C10155 InChI InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1 C8H16NO2 1 Marvin 26.1 7 2026-09-18 -C10155 InChIKey SQECYPINZNWUTE-FXQIFTODSA-O Marvin 26.1 7 2026-09-18 -C10156 SMILE C[NH+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 -C10156 InChI InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+ C22H30NO2 1 Marvin 26.1 7 2026-09-18 -C10156 InChIKey OWGJQNXIWMMDTH-COPRSSIGSA-O Marvin 26.1 7 2026-09-18 -C10157 SMILE C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1 C22H26NO2 1 Marvin 26.1 7 2026-09-18 -C10157 InChI InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+ C22H26NO2 1 Marvin 26.1 7 2026-09-18 -C10157 InChIKey IDEMKXUAULKYJV-BGYRXZFFSA-O Marvin 26.1 7 2026-09-18 -C10158 SMILE CC1CC2CC(=O)C1C(C)=N2 C9H13NO 0 Marvin 26.1 7 2026-09-18 -C10158 InChI InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3 C9H13NO 0 Marvin 26.1 7 2026-09-18 -C10158 InChIKey XWZBTIGBVQYTRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10159 SMILE CCC[C@H]1CCCC[NH+]1C C9H20N 1 Marvin 26.1 7 2026-09-18 -C10159 InChI InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1 C9H20N 1 Marvin 26.1 7 2026-09-18 -C10159 InChIKey CUBHREGSQFAWDJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -C10160 SMILE C1CN=C(C1)c1cccnc1 C9H10N2 0 Marvin 26.1 7 2026-09-18 -C10160 InChI InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 C9H10N2 0 Marvin 26.1 7 2026-09-18 -C10160 InChIKey DPNGWXJMIILTBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10161 SMILE Cn1cccc1-c1cccnc1 C10H10N2 0 Marvin 26.1 7 2026-09-18 -C10161 InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 C10H10N2 0 Marvin 26.1 7 2026-09-18 -C10161 InChIKey RYFOJXFXERAMLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10162 SMILE C\C=C\C=C\C=C\C1=NCCCC1 C12H17N 0 Marvin 26.1 7 2026-09-18 -C10162 InChI InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+ C12H17N 0 Marvin 26.1 7 2026-09-18 -C10162 InChIKey DHQABWCNLXWKMG-ILWUCBPQSA-N Marvin 26.1 7 2026-09-18 -C10163 SMILE O[C@@H]1CCCC[C@@]11CCC[NH2+]C1 C10H20NO 1 Marvin 26.1 7 2026-09-18 -C10163 InChI InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1 C10H20NO 1 Marvin 26.1 7 2026-09-18 -C10163 InChIKey POCJOGNVFHPZNS-ZJUUUORDSA-O Marvin 26.1 7 2026-09-18 -C10164 SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -C10164 InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -C10164 InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10165 SMILE C\C=C\[C@H]1CCC[C@@H](C)[NH2+]1 C9H18N 1 Marvin 26.1 7 2026-09-18 -C10165 InChI InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1 C9H18N 1 Marvin 26.1 7 2026-09-18 -C10165 InChIKey CXQRNYIKPJXYLU-ZHBVTVBMSA-O Marvin 26.1 7 2026-09-18 -C10166 SMILE COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC C17H19NO5 0 Marvin 26.1 7 2026-09-18 -C10166 InChI InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ C17H19NO5 0 Marvin 26.1 7 2026-09-18 -C10166 InChIKey VABYUUZNAVQNPG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 -C10167 SMILE CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)[NH2+]1 C18H36NO3 1 Marvin 26.1 7 2026-09-18 -C10167 InChI InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1 C18H36NO3 1 Marvin 26.1 7 2026-09-18 -C10167 InChIKey KYBOBXNXZQTAKA-NXHRZFHOSA-O Marvin 26.1 7 2026-09-18 -C10168 SMILE CCC[C@H]1CC[C@H](O)C[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C10168 InChI InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C10168 InChIKey BQSAUYXITCMAKS-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 -C10169 SMILE COc1ccc(cc1OC)C(=O)CC1CCC[NH2+]1 C14H20NO3 1 Marvin 26.1 7 2026-09-18 -C10169 InChI InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/p+1 C14H20NO3 1 Marvin 26.1 7 2026-09-18 -C10169 InChIKey TYXKSMFICLVQCO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10170 SMILE O=C([C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)c1ccccc1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C38H50N4O2 2 Marvin 26.1 7 2026-09-18 -C10170 InChI InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1 C38H50N4O2 2 Marvin 26.1 7 2026-09-18 -C10170 InChIKey OHNNTQXKHRISJP-HLPCWDLKSA-P Marvin 26.1 7 2026-09-18 -C10171 SMILE C[NH+]1CCCC[C@H]1C[C@H](O)c1ccccc1 C14H22NO 1 Marvin 26.1 7 2026-09-18 -C10171 InChI InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1 C14H22NO 1 Marvin 26.1 7 2026-09-18 -C10171 InChIKey GOWRYACIDZSIHI-KBPBESRZSA-O Marvin 26.1 7 2026-09-18 -C10172 SMILE C[N+]1(C)CCC[C@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 -C10172 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-18 -C10172 InChIKey CMUNUTVVOOHQPW-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -C10173 SMILE O[C@@H]1C[NH+]2CCC[C@@H](O)[C@@H]2[C@@H]1O C8H16NO3 1 Marvin 26.1 7 2026-09-18 -C10173 InChI InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8-/m1/s1 C8H16NO3 1 Marvin 26.1 7 2026-09-18 -C10173 InChIKey FXUAIOOAOAVCGD-WCTZXXKLSA-O Marvin 26.1 7 2026-09-18 -C10174 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCC1 C16H17NO3 0 Marvin 26.1 7 2026-09-18 -C10174 InChI InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ C16H17NO3 0 Marvin 26.1 7 2026-09-18 -C10174 InChIKey GQIJYUMTOUBHSH-IJIVKGSJSA-N Marvin 26.1 7 2026-09-18 -C10175 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C32H37O20 -1 Marvin 26.1 7 2026-09-18 -C10175 InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 C32H37O20 -1 Marvin 26.1 7 2026-09-18 -C10175 InChIKey RLTNQOUWXZXZCS-VMMUDTPISA-M Marvin 26.1 7 2026-09-18 -C10176 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10176 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -C10176 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10177 SMILE 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C82H52O52 -2 Marvin 26.1 7 2026-09-18 -C10210 InChI InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/p-2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H52O52 -2 Marvin 26.1 7 2026-09-18 -C10210 InChIKey BZAFROBDXRJYTQ-JVEQELPQSA-L Marvin 26.1 7 2026-09-18 -C10211 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-18 -C10211 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-18 -C10211 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-18 -C10212 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -C10212 InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-1/t19-,33-,34+,35-,41+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -C10212 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-M Marvin 26.1 7 2026-09-18 -C10213 SMILE O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c([O-])c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -C10213 InChI InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/p-1/t16-,32+,34-,35+,36+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -C10213 InChIKey MMQXBTULXAEKQE-VSLJGAQWSA-M Marvin 26.1 7 2026-09-18 -C10214 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4 C41H28O27 -2 Marvin 26.1 7 2026-09-18 -C10214 InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/p-2/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 C41H28O27 -2 Marvin 26.1 7 2026-09-18 -C10214 InChIKey HGJXAVROWQLCTP-YABCKIEDSA-L Marvin 26.1 7 2026-09-18 -C10215 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1 C41H31O27 -1 Marvin 26.1 7 2026-09-18 -C10215 InChI InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/p-1/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 C41H31O27 -1 Marvin 26.1 7 2026-09-18 -C10215 InChIKey YGVHOSGNOYKRIH-FJPMMHPYSA-M Marvin 26.1 7 2026-09-18 -C10216 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-18 -C10216 InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-18 -C10216 InChIKey KYQZWONCHDNPDP-QNDFHXLGSA-N Marvin 26.1 7 2026-09-18 -C10217 SMILE O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1 C24H20O9 0 Marvin 26.1 7 2026-09-18 -C10217 InChI InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 C24H20O9 0 Marvin 26.1 7 2026-09-18 -C10217 InChIKey LKCOZWLUAKSRQM-UMAWSMADSA-N Marvin 26.1 7 2026-09-18 -C10218 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c([O-])c(O)c3)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -C10218 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -C10218 InChIKey BGZMXYWCTRIUII-YLVKXZTISA-L Marvin 26.1 7 2026-09-18 -C10219 SMILE O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2 C27H22O18 0 Marvin 26.1 7 2026-09-18 -C10219 InChI InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 C27H22O18 0 Marvin 26.1 7 2026-09-18 -C10219 InChIKey TUSDEZXZIZRFGC-XIGLUPEJSA-N Marvin 26.1 7 2026-09-18 -C10220 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)C([O-])=O C35H27O22 -1 Marvin 26.1 7 2026-09-18 -C10220 InChI InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/p-1/t23-,24-,29-,35+/m1/s1 C35H27O22 -1 Marvin 26.1 7 2026-09-18 -C10220 InChIKey IECIGJUPCKCYMX-ZVLUUUFJSA-M Marvin 26.1 7 2026-09-18 -C10221 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-18 -C10221 InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 C30H26O12 0 Marvin 26.1 7 2026-09-18 -C10221 InChIKey XFZJEEAOWLFHDH-DQPHOHOGSA-N Marvin 26.1 7 2026-09-18 -C10222 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C90H74O36 0 Marvin 26.1 7 2026-09-18 -C10222 InChI InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 C90H74O36 0 Marvin 26.1 7 2026-09-18 -C10222 InChIKey UUOWTYGESRVWCF-WKWFDMPLSA-N Marvin 26.1 7 2026-09-18 -C10223 SMILE O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 C37H30O17 0 Marvin 26.1 7 2026-09-18 -C10223 InChI InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 C37H30O17 0 Marvin 26.1 7 2026-09-18 -C10223 InChIKey LQQNPVZIFKLQPE-RGOYVLDUSA-N Marvin 26.1 7 2026-09-18 -C10224 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -C10224 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -C10224 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 -C10225 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H38O16 0 Marvin 26.1 7 2026-09-18 -C10225 InChI InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1 C45H38O16 0 Marvin 26.1 7 2026-09-18 -C10225 InChIKey VYURQCQMACPHRC-FXDUNFGRSA-N Marvin 26.1 7 2026-09-18 -C10226 SMILE Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c([O-])c4Oc23)c1 C24H13O11 -1 Marvin 26.1 7 2026-09-18 -C10226 InChI InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H/p-1 C24H13O11 -1 Marvin 26.1 7 2026-09-18 -C10226 InChIKey RGNBIKVVGUORSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10227 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1 C30H26O14 0 Marvin 26.1 7 2026-09-18 -C10227 InChI InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 -C10227 InChIKey RTEDIEITOBJPNI-MMKMIGCXSA-N Marvin 26.1 7 2026-09-18 -C10228 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O11 0 Marvin 26.1 7 2026-09-18 -C10228 InChI InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 C30H26O11 0 Marvin 26.1 7 2026-09-18 -C10228 InChIKey KUODBSWFMJMVJV-UKWJTHFESA-N Marvin 26.1 7 2026-09-18 -C10229 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c([O-])c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H54O52 -2 Marvin 26.1 7 2026-09-18 -C10229 InChI InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/p-2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H54O52 -2 Marvin 26.1 7 2026-09-18 -C10229 InChIKey ODXMIHPUPFEYDB-HISCDKSNSA-L Marvin 26.1 7 2026-09-18 -C10230 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13 C41H27O27 -1 Marvin 26.1 7 2026-09-18 -C10230 InChI InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/p-1/t18-,23+,30-,32+,33-,39+,41+/m1/s1 C41H27O27 -1 Marvin 26.1 7 2026-09-18 -C10230 InChIKey JQQBXPCJFAKSPG-SVYIMCMUSA-M Marvin 26.1 7 2026-09-18 -C10231 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)cc3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C30H26O10 0 Marvin 26.1 7 2026-09-18 -C10231 InChI InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1 C30H26O10 0 Marvin 26.1 7 2026-09-18 -C10231 InChIKey KTNXYFUXAOFFIX-ITWKGUDMSA-N Marvin 26.1 7 2026-09-18 -C10232 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c(O)c(O)cc(c5[C@@H]3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H30O27 0 Marvin 26.1 7 2026-09-18 -C10232 InChI InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32+,33-,39+,41-/m1/s1 C41H30O27 0 Marvin 26.1 7 2026-09-18 -C10232 InChIKey QFJVFTCFAZSXCY-RGVQPEQESA-N Marvin 26.1 7 2026-09-18 -C10233 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3OC(=O)C[C@H](c5ccc(O)c(O)c5)c43)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C39H32O15 0 Marvin 26.1 7 2026-09-18 -C10233 InChI InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 C39H32O15 0 Marvin 26.1 7 2026-09-18 -C10233 InChIKey NWZBNZUABGSPSN-ZBBQFUFDSA-N Marvin 26.1 7 2026-09-18 -C10234 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1 C30H24O9 0 Marvin 26.1 7 2026-09-18 -C10234 InChI InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 C30H24O9 0 Marvin 26.1 7 2026-09-18 -C10234 InChIKey BHGCRZWUKWPRDM-JAPFCTHZSA-N Marvin 26.1 7 2026-09-18 -C10235 SMILE Oc1cc(cc(O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C([O-])=O)cc3C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)Oc5c(O)c(O)cc(c5C2C4(O)O)C(=O)OC13 C48H30O32 -2 Marvin 26.1 7 2026-09-18 -C10235 InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/p-2 C48H30O32 -2 Marvin 26.1 7 2026-09-18 -C10235 InChIKey MWPRJJBXNINUTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10236 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-18 -C10236 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-18 -C10236 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-18 -C10237 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 C30H24O12 0 Marvin 26.1 7 2026-09-18 -C10237 InChI InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 C30H24O12 0 Marvin 26.1 7 2026-09-18 -C10237 InChIKey NSEWTSAADLNHNH-LSBOWGMISA-N Marvin 26.1 7 2026-09-18 -C10238 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-18 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Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -C10240 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -C10240 InChIKey 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InChI=1S/C42H32O9/c43-24-7-1-20(2-8-24)35-38(23-13-27(46)15-28(47)14-23)36(21-3-9-25(44)10-4-21)41-32-17-30(49)19-34(51)40(32)37(22-5-11-26(45)12-6-22)42(41)31-16-29(48)18-33(50)39(31)35/h1-19,35,37,41-51H/t35-,37+,41-,42+/m0/s1 C42H32O9 0 Marvin 26.1 7 2026-09-18 -C10252 InChIKey WJBCPQVBWGTJNA-GUOLYAGMSA-N Marvin 26.1 7 2026-09-18 -C10253 SMILE Oc1cc(O)cc(CCc2ccccc2O)c1 C14H14O3 0 Marvin 26.1 7 2026-09-18 -C10253 InChI InChI=1S/C14H14O3/c15-12-7-10(8-13(16)9-12)5-6-11-3-1-2-4-14(11)17/h1-4,7-9,15-17H,5-6H2 C14H14O3 0 Marvin 26.1 7 2026-09-18 -C10253 InChIKey QNLYZTMYRVYPMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10254 SMILE Oc1cc(O)cc(CCc2ccccc2)c1 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C10254 InChI InChI=1S/C14H14O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10,15-16H,6-7H2 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C10254 InChIKey LDBYHULIXFIJAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10255 SMILE Oc1ccc(CCc2cc(O)cc(O)c2)cc1 C14H14O3 0 Marvin 26.1 7 2026-09-18 -C10255 InChI 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2026-09-18 -C10564 InChIKey KKAYZKDSAIGIJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10565 SMILE COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34[NH2+]CC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O C18H23ClNO6 1 Marvin 26.1 7 2026-09-18 -C10565 InChI InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/t11?,14-,16-,17-,18-/m1/s1 C18H23ClNO6 1 Marvin 26.1 7 2026-09-18 -C10565 InChIKey SBALNGLYQFMKPR-NKHDVLJBSA-O Marvin 26.1 7 2026-09-18 -C10566 SMILE CON1[C@@H](CN2C=CC(C)(C)[NH+]=C12)C(C)=C C12H20N3O 1 Marvin 26.1 7 2026-09-18 -C10566 InChI InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/p+1/t10-/m0/s1 C12H20N3O 1 Marvin 26.1 7 2026-09-18 -C10566 InChIKey RCNXAKUMTKVCLL-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -C10567 SMILE CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1 C11H17N3O 0 Marvin 26.1 7 2026-09-18 -C10567 InChI InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13) 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InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+ C20H19NO4 0 Marvin 26.1 7 2026-09-18 -C10570 InChIKey VGJRJYYLGKAWDE-VZUCSPMQSA-N Marvin 26.1 7 2026-09-18 -C10571 SMILE CCC(C)C1=CN=C(CC(C)C)C(=O)N1[O-] C12H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C10571 InChI InChI=1S/C12H19N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9H,5-6H2,1-4H3/q-1 C12H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C10571 InChIKey RSRCSSXRDVGSNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10572 SMILE COc1ccc(cc1OC)-c1cnc(o1)-c1ccccc1 C17H15NO3 0 Marvin 26.1 7 2026-09-18 -C10572 InChI InChI=1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3 C17H15NO3 0 Marvin 26.1 7 2026-09-18 -C10572 InChIKey VABIMQUXFWWAPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10573 SMILE CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31 C22H26N4 0 Marvin 26.1 7 2026-09-18 -C10573 InChI 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InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1 C23H29N3O2 0 Marvin 26.1 7 2026-09-18 -C10578 InChIKey LSYKFBZWBDMZLQ-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -C10579 SMILE C\C=C(/C)\C(\[O-])=N\[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1 C45H52NO14 -1 Marvin 26.1 7 2026-09-18 -C10579 InChI InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/p-1/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 C45H52NO14 -1 Marvin 26.1 7 2026-09-18 -C10579 InChIKey DBXFAPJCZABTDR-UJLUYDJNSA-M Marvin 26.1 7 2026-09-18 -C10580 SMILE COC1=C[C@@]23CCC[NH+]2CCc2cc4OCOc4cc2[C@@H]3[C@@H]1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C10580 InChI InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C10580 InChIKey YMNCVRSYJBNGLD-KURKYZTESA-O Marvin 26.1 7 2026-09-18 -C10581 SMILE COc1c2CN=C([O-])c2cc(O)c1C C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C10581 InChI InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C10581 InChIKey ICZVDXDXJQCDOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10582 SMILE COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(\[O-])=N/CCC[NH2+]CCCC\N=C(\[O-])/C=C/2 C26H30N3O5 -1 Marvin 26.1 7 2026-09-18 -C10582 InChI InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/p-1/b11-7+,12-8+ C26H30N3O5 -1 Marvin 26.1 7 2026-09-18 -C10582 InChIKey FLRXCRYRYZPGPB-MKICQXMISA-M Marvin 26.1 7 2026-09-18 -C10583 SMILE Oc1nc2ccccc2c2cc3OCOc3cc12 C14H9NO3 0 Marvin 26.1 7 2026-09-18 -C10583 InChI InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) C14H9NO3 0 Marvin 26.1 7 2026-09-18 -C10583 InChIKey NVOXRHIABFKYOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10584 SMILE Oc1ccc(CC2COc3cc4c(cc3O2)c(O)nc2ccccc42)cc1 C22H17NO4 0 Marvin 26.1 7 2026-09-18 -C10584 InChI InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) C22H17NO4 0 Marvin 26.1 7 2026-09-18 -C10584 InChIKey XFYYJHYSDXQMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10585 SMILE COc1cc2[C@@H]3C[C@@H](OC(=O)\C=C/c4ccc(O)c(c4)-c2cc1OC)[C@H]1CCCC[NH+]1C3 C26H30NO5 1 Marvin 26.1 7 2026-09-18 -C10585 InChI InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/p+1/b9-7-/t17-,21-,23-/m1/s1 C26H30NO5 1 Marvin 26.1 7 2026-09-18 -C10585 InChIKey UBSAECZDGDZVCX-CZRXUGQMSA-O Marvin 26.1 7 2026-09-18 -C10586 SMILE COc1ccc2c3C[NH+]4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 -C10586 InChI InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 -C10586 InChIKey RSHYSOGXGSUUIJ-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -C10587 SMILE CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c1cn(C)c[nH+]1 C16H20N3O2 1 Marvin 26.1 7 2026-09-18 -C10587 InChI InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/p+1/t12-,14+,15+/m0/s1 C16H20N3O2 1 Marvin 26.1 7 2026-09-18 -C10587 InChIKey UJMVRXMFOYOOMI-NWANDNLSSA-O Marvin 26.1 7 2026-09-18 -C10588 SMILE CNc1c(OC)cccc1C(=O)OC C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C10588 InChI InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C10588 InChIKey ZRWJIZYZTLTXJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10589 SMILE COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCC[NH+]5[C@@H](C4)c2cc1OC)cc3 C26H32NO5 1 Marvin 26.1 7 2026-09-18 -C10589 InChI InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/p+1/t18-,20-,22-/m0/s1 C26H32NO5 1 Marvin 26.1 7 2026-09-18 -C10589 InChIKey PXXNTAGJWPJAGM-VCOUNFBDSA-O Marvin 26.1 7 2026-09-18 -C10590 SMILE C1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[NH+]2C1 C17H22N3 1 Marvin 26.1 7 2026-09-18 -C10590 InChI InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16-/m0/s1 C17H22N3 1 Marvin 26.1 7 2026-09-18 -C10590 InChIKey MQDDWIVNNZPOCB-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 -C10591 SMILE Cc1cccc2O[C@@H]3CC[NH+]4CCC[C@@H]4[C@H]3C(=O)c12 C16H20NO2 1 Marvin 26.1 7 2026-09-18 -C10591 InChI InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/p+1/t11-,13-,15-/m1/s1 C16H20NO2 1 Marvin 26.1 7 2026-09-18 -C10591 InChIKey DXTYYNIKCKARPP-UXIGCNINSA-O Marvin 26.1 7 2026-09-18 -C10592 SMILE CCCC(=O)[C@@H]1[C@H]2CCC[NH+]2CC[C@@H]1O C12H22NO2 1 Marvin 26.1 7 2026-09-18 -C10592 InChI InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11+,12+/m1/s1 C12H22NO2 1 Marvin 26.1 7 2026-09-18 -C10592 InChIKey JWTAWEGUCCQPAM-USWWRNFRSA-O Marvin 26.1 7 2026-09-18 -C10593 SMILE CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC C20H22N2O6S2 0 Marvin 26.1 7 2026-09-18 -C10593 InChI InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1 C20H22N2O6S2 0 Marvin 26.1 7 2026-09-18 -C10593 InChIKey FWPMSYUTOOUASJ-GFIYPFTLSA-N Marvin 26.1 7 2026-09-18 -C10594 SMILE C[NH+]1CCCC1c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 -C10594 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 -C10594 InChIKey YTRPTVLTUWVLKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10595 SMILE CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 -C10595 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 -C10595 InChIKey FIVPIPIDMRVLAY-RBJBARPLSA-N Marvin 26.1 7 2026-09-18 -C10596 SMILE Oc1ccc(cc1)-c1cnc(o1)-c1cccnc1 C14H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10596 InChI InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H C14H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10596 InChIKey FUXBKWOAAPDDGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10597 SMILE COC(=O)CC(O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CC[NH+]3CCC[C@@]23C=C1OC C28H38NO9 1 Marvin 26.1 7 2026-09-18 -C10597 InChI InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/p+1/t23-,24-,27+,28-/m1/s1 C28H38NO9 1 Marvin 26.1 7 2026-09-18 -C10597 InChIKey HAVJATCHLFRDHY-KSZYUSJVSA-O Marvin 26.1 7 2026-09-18 -C10598 SMILE C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@@H](C)[NH+]3C)[C@@H]12 C22H36NO2 1 Marvin 26.1 7 2026-09-18 -C10598 InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 C22H36NO2 1 Marvin 26.1 7 2026-09-18 -C10598 InChIKey FMPNFDSPHNUFOS-YKCJDCANSA-O Marvin 26.1 7 2026-09-18 -C10599 SMILE C[NH+]1CCCN(CCCCN2CCC[NH+](C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1 C30H44N4O2 2 Marvin 26.1 7 2026-09-18 -C10599 InChI InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/p+2/t27-,28-/m0/s1 C30H44N4O2 2 Marvin 26.1 7 2026-09-18 -C10599 InChIKey LNCIXDIFZNXBDP-NSOVKSMOSA-P Marvin 26.1 7 2026-09-18 -C10600 SMILE [NH3+]C(C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C10600 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C10600 InChIKey IRJCBFDCFXCWGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10601 SMILE C[NH+]1CCCC1c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 -C10601 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-18 -C10601 InChIKey OTHGANFGYSWHJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10602 SMILE CC1CC(N=C1[O-])c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccc(O)cc1 C20H15NO7 -2 Marvin 26.1 7 2026-09-18 -C10602 InChI InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/p-2 C20H15NO7 -2 Marvin 26.1 7 2026-09-18 -C10602 InChIKey YDCRQLJCXBNURP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10603 SMILE O\C1=N\CCCC[NH2+]CCCN=C([O-])\C=C\c2ccc3O[C@@H]4CC(=O)CC[C@]4(C=C1)c3c2 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -C10603 InChI InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9?/t22-,25+/m1/s1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -C10603 InChIKey YIWJEBPTHXRHQF-HXPPUETNSA-N Marvin 26.1 7 2026-09-18 -C10604 SMILE COc1ccc2CC[C@@H](C[C@H]3CCC[C@@H]4C[C@H](CCc5ccc(O)c(c5)-c1c2)OC[NH+]34)OC(C)=O C29H38NO5 1 Marvin 26.1 7 2026-09-18 -C10604 InChI InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/p+1/t22-,23-,24+,25+/m1/s1 C29H38NO5 1 Marvin 26.1 7 2026-09-18 -C10604 InChIKey YODZWLPSGSZPHZ-NGSHPTGOSA-O Marvin 26.1 7 2026-09-18 -C10605 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)cc1 C14H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C10605 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InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 -C10607 InChIKey VVTDHOIRNPCGTH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -C10608 SMILE CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(O)=NCCCC[NH2+]CCCN12 C17H32N3O2 1 Marvin 26.1 7 2026-09-18 -C10608 InChI InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/p+1/t14-,15+,16+/m1/s1 C17H32N3O2 1 Marvin 26.1 7 2026-09-18 -C10608 InChIKey YBZUGUWOQLUNKD-PMPSAXMXSA-O Marvin 26.1 7 2026-09-18 -C10609 SMILE COc1c(O)c2C(=O)C=C(Oc2c(C2CCC[NH+]2C)c1[O-])c1ccc(O)cc1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -C10609 InChI InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -C10609 InChIKey MHPSUMPGWBYSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10610 SMILE 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2026-09-18 -C10612 InChIKey DKCWAFAXQGAJSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10613 SMILE COc1c2CN(CCO)C(=O)c2cc(OCC=C(C)C)c1C C17H23NO4 0 Marvin 26.1 7 2026-09-18 -C10613 InChI InChI=1S/C17H23NO4/c1-11(2)5-8-22-15-9-13-14(16(21-4)12(15)3)10-18(6-7-19)17(13)20/h5,9,19H,6-8,10H2,1-4H3 C17H23NO4 0 Marvin 26.1 7 2026-09-18 -C10613 InChIKey RKLUTDADUQVUMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10614 SMILE O=C1O[C@@]23C[C@@H](C=CC2=C1)[NH+]1CCCC[C@H]31 C13H16NO2 1 Marvin 26.1 7 2026-09-18 -C10614 InChI InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/p+1/t10-,11-,13+/m1/s1 C13H16NO2 1 Marvin 26.1 7 2026-09-18 -C10614 InChIKey SWZMSZQQJRKFBP-WZRBSPASSA-O Marvin 26.1 7 2026-09-18 -C10615 SMILE C[NH+]1CCCC11OC(=O)c2ccccc12 C12H14NO2 1 Marvin 26.1 7 2026-09-18 -C10615 InChI InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1 C12H14NO2 1 Marvin 26.1 7 2026-09-18 -C10615 InChIKey YWAAZZCPWLHJAN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10616 SMILE C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc2OCOc2c1)c1ccc2OCOc2c1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C10616 InChI InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C10616 InChIKey QFUXQRHAJWXPGP-IIBDXVJDSA-N Marvin 26.1 7 2026-09-18 -C10617 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S 0 Marvin 26.1 7 2026-09-18 -C10617 InChI InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S 0 Marvin 26.1 7 2026-09-18 -C10617 InChIKey ITMLCHOGYDYPNT-OQIMMBKLSA-N Marvin 26.1 7 2026-09-18 -C10618 SMILE COc1c2N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-18 -C10618 InChI InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1 C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-18 -C10618 InChIKey QTONANGUNATZOU-ICTVWZTPSA-N Marvin 26.1 7 2026-09-18 -C10619 SMILE C[NH+](C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)c1ccccc1 C35H48NO10 1 Marvin 26.1 7 2026-09-18 -C10619 InChI InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/p+1/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 C35H48NO10 1 Marvin 26.1 7 2026-09-18 -C10619 InChIKey KOTXAHKUCAQPQA-MCBQMXOVSA-O Marvin 26.1 7 2026-09-18 -C10620 SMILE COc1ccc2c3C[NH+]4CCC[C@H]4Cc3c3cc(OC)c(OC)cc3c2c1OC C24H28NO4 1 Marvin 26.1 7 2026-09-18 -C10620 InChI InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1 C24H28NO4 1 Marvin 26.1 7 2026-09-18 -C10620 InChIKey YFEPHJVWLFGWKH-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C10621 SMILE COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC C23H28O6 0 Marvin 26.1 7 2026-09-18 -C10621 InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 C23H28O6 0 Marvin 26.1 7 2026-09-18 -C10621 InChIKey RTZKSTLPRTWFEV-QWHCGFSZSA-N Marvin 26.1 7 2026-09-18 -C10622 SMILE COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1 C24H32O7 0 Marvin 26.1 7 2026-09-18 -C10622 InChI InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1 C24H32O7 0 Marvin 26.1 7 2026-09-18 -C10622 InChIKey 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FOJCJLSJZFQCID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10626 SMILE COc1c2CN=C(O)c2cc(OCC=C(C)C)c1C C15H19NO3 0 Marvin 26.1 7 2026-09-18 -C10626 InChI InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17) C15H19NO3 0 Marvin 26.1 7 2026-09-18 -C10626 InChIKey DSOITGJEUKHAJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10627 SMILE O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-18 -C10627 InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 C20H18O6 0 Marvin 26.1 7 2026-09-18 -C10627 InChIKey DDWGQGZPYDSYEL-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -C10628 SMILE Oc1ccc(\C=C/[C@H](C=C)c2ccc(O)cc2)cc1 C17H16O2 0 Marvin 26.1 7 2026-09-18 -C10628 InChI InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1 C17H16O2 0 Marvin 26.1 7 2026-09-18 -C10628 InChIKey VEAUNWQYYMXIRB-XSHSDMCLSA-N Marvin 26.1 7 2026-09-18 -C10629 SMILE COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12 C18H17NO4 0 Marvin 26.1 7 2026-09-18 -C10629 InChI InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3 C18H17NO4 0 Marvin 26.1 7 2026-09-18 -C10629 InChIKey MUJFBNIGLPDCAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10630 SMILE Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O C18H18O2 0 Marvin 26.1 7 2026-09-18 -C10630 InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O2 0 Marvin 26.1 7 2026-09-18 -C10630 InChIKey FVYXIJYOAGAUQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10631 SMILE COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC C15H15NO5 0 Marvin 26.1 7 2026-09-18 -C10631 InChI InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3 C15H15NO5 0 Marvin 26.1 7 2026-09-18 -C10631 InChIKey XTCGYRFLVLFRGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10632 SMILE 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2026-09-18 -C10720 SMILE CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C14H18O7 0 Marvin 26.1 7 2026-09-18 -C10720 InChI InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O7 0 Marvin 26.1 7 2026-09-18 -C10720 InChIKey GOZCEKPKECLKNO-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 -C10721 SMILE CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2[O-])c1O C30H26O8 -2 Marvin 26.1 7 2026-09-18 -C10721 InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/p-2/b11-10+ C30H26O8 -2 Marvin 26.1 7 2026-09-18 -C10721 InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-L Marvin 26.1 7 2026-09-18 -C10722 SMILE COc1c(OC)c(OC)c2C(=O)c3ccccc3N(C)c2c1OC C18H19NO5 0 Marvin 26.1 7 2026-09-18 -C10722 InChI InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 C18H19NO5 0 Marvin 26.1 7 2026-09-18 -C10722 InChIKey URPVDDXMEZAEJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10723 SMILE CC(C)CC(=O)C1=C([O-])[C@@]2(O)C(=O)C[C@@H]3C(C)(C)[C@H](C[C@]23C1=O)C(C)=C C21H27O5 -1 Marvin 26.1 7 2026-09-18 -C10723 InChI InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/p-1/t12-,14-,20+,21+/m1/s1 C21H27O5 -1 Marvin 26.1 7 2026-09-18 -C10723 InChIKey FZQFCXBBPNGZEI-QZHPCCELSA-M Marvin 26.1 7 2026-09-18 -C10724 SMILE COc1c2OCOc2c2N(C)c3ccccc3C(=O)c2c1OC C17H15NO5 0 Marvin 26.1 7 2026-09-18 -C10724 InChI InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 C17H15NO5 0 Marvin 26.1 7 2026-09-18 -C10724 InChIKey PEWWLIQAXYMMAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10725 SMILE COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O C20H22O7 0 Marvin 26.1 7 2026-09-18 -C10725 InChI InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 C20H22O7 0 Marvin 26.1 7 2026-09-18 -C10725 InChIKey ZITBJWXLODLDRH-XOBRGWDASA-N Marvin 26.1 7 2026-09-18 -C10726 SMILE COc1cc(O)c(C(C)=O)c(OC)c1 C10H12O4 0 Marvin 26.1 7 2026-09-18 -C10726 InChI InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 -C10726 InChIKey FBUBVLUPUDBFME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10727 SMILE COC1=C(C)Nc2ccc3c(CCCC=C3c3ccccc3)c2C1=O C22H21NO2 0 Marvin 26.1 7 2026-09-18 -C10727 InChI InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24) C22H21NO2 0 Marvin 26.1 7 2026-09-18 -C10727 InChIKey DNBWHNVLJOVDJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10728 SMILE C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c1ccc2OCOc2c1 C20H20O4 0 Marvin 26.1 7 2026-09-18 -C10728 InChI InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-18 -C10728 InChIKey HTUIKPYRGODLDO-VNBZBWLYSA-N Marvin 26.1 7 2026-09-18 -C10729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(O)c3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-18 -C10729 InChI InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 -C10729 InChIKey JGGWNGRBXJWAOC-HKJPBSJPSA-N Marvin 26.1 7 2026-09-18 -C10730 SMILE COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(OC)c3OCOc3cc12 C23H24O8 0 Marvin 26.1 7 2026-09-18 -C10730 InChI InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 C23H24O8 0 Marvin 26.1 7 2026-09-18 -C10730 InChIKey BFKORKXLSJUYSS-RQUSPXKASA-N Marvin 26.1 7 2026-09-18 -C10731 SMILE CN1C(=O)C2=C(OC(C)(C)C=C2)c2ccccc12 C15H15NO2 0 Marvin 26.1 7 2026-09-18 -C10731 InChI InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 C15H15NO2 0 Marvin 26.1 7 2026-09-18 -C10731 InChIKey RJZFGBNKPOVCHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10732 SMILE COC1=C2CC([O+]=C2N(C)c2c(OC)cc(OC)cc12)C(C)=C C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C10732 InChI InChI=1S/C18H22NO4/c1-10(2)14-9-13-17(22-6)12-7-11(20-4)8-15(21-5)16(12)19(3)18(13)23-14/h7-8,14H,1,9H2,2-6H3/q+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C10732 InChIKey GZDGTOJAUNXBGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10733 SMILE O[C@@H]1CCN2Cc3ccccc3[NH+]=C12 C11H13N2O 1 Marvin 26.1 7 2026-09-18 -C10733 InChI InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/p+1/t10-/m1/s1 C11H13N2O 1 Marvin 26.1 7 2026-09-18 -C10733 InChIKey YIICVSCAKJMMDJ-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 -C10734 SMILE COc1c2C[C@@H](Oc2[n+](C)c2c([O-])cccc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10734 InChI InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10734 InChIKey LLOFHMBKWRXUBL-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -C10735 SMILE COc1c2C[C@@H](Oc2[n+](C)c2ccc([O-])cc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10735 InChI InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/t13-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10735 InChIKey RUZDYQSFFIVRRP-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -C10736 SMILE COc1c2ccoc2nc2c(O)cccc12 C12H9NO3 0 Marvin 26.1 7 2026-09-18 -C10736 InChI InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 C12H9NO3 0 Marvin 26.1 7 2026-09-18 -C10736 InChIKey VGVNNMLKTSWBAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10737 SMILE 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26.1 7 2026-09-18 -C10739 InChIKey YXQGLAPCZDYVLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10740 SMILE COc1ccc2c(OC)c3ccoc3nc2c1OC C14H13NO4 0 Marvin 26.1 7 2026-09-18 -C10740 InChI InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 C14H13NO4 0 Marvin 26.1 7 2026-09-18 -C10740 InChIKey SLSIBLKBHNKZTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10741 SMILE COc1c(O)nc2ccccc2c1OC C11H11NO3 0 Marvin 26.1 7 2026-09-18 -C10741 InChI InChI=1S/C11H11NO3/c1-14-9-7-5-3-4-6-8(7)12-11(13)10(9)15-2/h3-6H,1-2H3,(H,12,13) C11H11NO3 0 Marvin 26.1 7 2026-09-18 -C10741 InChIKey SZUBEJQEEOURQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10742 SMILE O=C1C2=Nc3ccccc3C(=O)N2c2ccccc12 C15H8N2O2 0 Marvin 26.1 7 2026-09-18 -C10742 InChI InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H C15H8N2O2 0 Marvin 26.1 7 2026-09-18 -C10742 InChIKey VQQVWGVXDIPORV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10743 SMILE O[C@H]1CCN2Cc3cc([O-])ccc3[NH+]=C12 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -C10743 InChI InChI=1S/C11H12N2O2/c14-8-1-2-9-7(5-8)6-13-4-3-10(15)11(13)12-9/h1-2,5,10,14-15H,3-4,6H2/t10-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -C10743 InChIKey WEFMOGRHGUPGMA-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -C10744 SMILE O[C@H]1CCN2C1=Nc1ccccc1C2=O C11H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10744 InChI InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2/t9-/m0/s1 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 -C10744 InChIKey SDIVYZXRQHWCKF-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -C10745 SMILE COC1=C2C[C@H]([O+]=C2N(C)c2c(OC)c(OC)ccc12)C(C)(C)O C18H24NO5 1 Marvin 26.1 7 2026-09-18 -C10745 InChI InChI=1S/C18H24NO5/c1-18(2,20)13-9-11-15(22-5)10-7-8-12(21-4)16(23-6)14(10)19(3)17(11)24-13/h7-8,13,20H,9H2,1-6H3/q+1/t13-/m0/s1 C18H24NO5 1 Marvin 26.1 7 2026-09-18 -C10745 InChIKey JMTFDAITMMIATI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C10746 SMILE COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1 C24H34O6 0 Marvin 26.1 7 2026-09-18 -C10746 InChI InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 C24H34O6 0 Marvin 26.1 7 2026-09-18 -C10746 InChIKey KFLQGJQSLUYUBF-WOJBJXKFSA-N Marvin 26.1 7 2026-09-18 -C10747 SMILE C=CC[C@H]1[NH2+]C[C@H]2C[C@H]1[C@H]1CC(=O)C=CN1C2 C14H21N2O 1 Marvin 26.1 7 2026-09-18 -C10747 InChI InChI=1S/C14H20N2O/c1-2-3-13-12-6-10(8-15-13)9-16-5-4-11(17)7-14(12)16/h2,4-5,10,12-15H,1,3,6-9H2/p+1/t10-,12?,13-,14-/m1/s1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 -C10747 InChIKey QJVOZXGJOGJKPT-UPPRUUCASA-O Marvin 26.1 7 2026-09-18 -C10748 SMILE C1CC[NH+]2C[C@@H]3C[C@H](C=C4CCC[NH2+][C@@H]34)[C@H]2C1 C15H26N2 2 Marvin 26.1 7 2026-09-18 -C10748 InChI InChI=1S/C15H24N2/c1-2-7-17-10-13-9-12(14(17)5-1)8-11-4-3-6-16-15(11)13/h8,12-16H,1-7,9-10H2/p+2/t12-,13-,14+,15+/m0/s1 C15H26N2 2 Marvin 26.1 7 2026-09-18 -C10748 InChIKey SKOLRLSBMUGVOY-BYNSBNAKSA-P Marvin 26.1 7 2026-09-18 -C10749 SMILE 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InChI=1S/C15H22N2O2/c18-14-6-3-5-12-10-8-11(15(19)17(12)14)13-4-1-2-7-16(13)9-10/h5,10-11,13-14,18H,1-4,6-9H2/p+1/t10-,11-,13+,14?/m1/s1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 -C10754 InChIKey JHXYFYGGFKMUPN-SOUXNPJUSA-O Marvin 26.1 7 2026-09-18 -C10755 SMILE O[C@H]1CC[NH+]2C[C@@H]3C[C@H](CN4C(=O)C=CC=C34)[C@H]2C1 C15H21N2O2 1 Marvin 26.1 7 2026-09-18 -C10755 InChI InChI=1S/C15H20N2O2/c18-12-4-5-16-8-10-6-11(14(16)7-12)9-17-13(10)2-1-3-15(17)19/h1-3,10-12,14,18H,4-9H2/p+1/t10-,11+,12-,14+/m0/s1 C15H21N2O2 1 Marvin 26.1 7 2026-09-18 -C10755 InChIKey AOOCSKCGZYCEJX-KZVDOYCCSA-O Marvin 26.1 7 2026-09-18 -C10756 SMILE OCC1CC(C[NH+]2CCC(O)CC12)C1CCCC([O-])=N1 C15H26N2O3 0 Marvin 26.1 7 2026-09-18 -C10756 InChI InChI=1S/C15H26N2O3/c18-9-11-6-10(13-2-1-3-15(20)16-13)8-17-5-4-12(19)7-14(11)17/h10-14,18-19H,1-9H2,(H,16,20) C15H26N2O3 0 Marvin 26.1 7 2026-09-18 -C10756 InChIKey XFWSJSOEWSRENH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10757 SMILE 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26.1 7 2026-09-18 -C10759 InChIKey ADFWQBGTDJIESE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10760 SMILE C[NH+]1C[C@@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -C10760 InChI InChI=1S/C12H16N2O/c1-13-6-9-5-10(8-13)11-3-2-4-12(15)14(11)7-9/h2-4,9-10H,5-8H2,1H3/p+1/t9-,10-/m0/s1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -C10760 InChIKey CULUKMPMGVXCEI-UWVGGRQHSA-O Marvin 26.1 7 2026-09-18 -C10761 SMILE COc1ccc(C=O)cc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C10761 InChI InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C10761 InChIKey ZRSNZINYAWTAHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10762 SMILE COc1c(O)cc(cc1O)C(=O)O[C@H]1CC[NH+]2C[C@H]3C[C@@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1 C23H31N2O6 1 Marvin 26.1 7 2026-09-18 -C10762 InChI InChI=1S/C23H30N2O6/c1-30-22-19(26)8-13(9-20(22)27)23(29)31-16-5-6-24-11-14-7-15(18(24)10-16)12-25-17(14)3-2-4-21(25)28/h8-9,14-18,26-27H,2-7,10-12H2,1H3/p+1/t14-,15+,16+,17-,18+/m1/s1 C23H31N2O6 1 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -C10788 SMILE Oc1c([O-])cc2C(=O)Oc3c(O)c([O-])cc4C(=O)Oc1c2-c34 C14H4O8 -2 Marvin 26.1 7 2026-09-18 -C10788 InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 C14H4O8 -2 Marvin 26.1 7 2026-09-18 -C10788 InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10789 SMILE O=C1C=CC=C2[C@H]3C[C@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10789 InChI InChI=1S/C15H20N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h3,5-6,11-13H,1-2,4,7-10H2/p+1/t11-,12+,13-/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10789 InChIKey FQEQMASDZFXSJI-XQQFMLRXSA-O Marvin 26.1 7 2026-09-18 -C10790 SMILE C[NH+]1C[C@@H]2C[C@H](CN3C(=O)C=CC=C23)[C@H]1CC=C C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10790 InChI InChI=1S/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/p+1/t11-,12+,13+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10790 InChIKey VUJISNFQYSHCGH-YNEHKIRRSA-O Marvin 26.1 7 2026-09-18 -C10791 SMILE C=CC[C@H]1[NH+]2C[C@H]3C[C@H](CN4C(=O)CC=C[C@]134)C2 C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10791 InChI InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/p+1/t11-,12+,13+,15+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-18 -C10791 InChIKey DEDKBUWNGGQJMQ-KYEXWDHISA-O Marvin 26.1 7 2026-09-18 -C10792 SMILE OCc1cc(O)ccc1O C7H8O3 0 Marvin 26.1 7 2026-09-18 -C10792 InChI InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 C7H8O3 0 Marvin 26.1 7 2026-09-18 -C10792 InChIKey PUZSUVGRVHEUQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10793 SMILE CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O C16H22O2 0 Marvin 26.1 7 2026-09-18 -C10793 InChI InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+ C16H22O2 0 Marvin 26.1 7 2026-09-18 -C10793 InChIKey ZSCRTFONTNMQBL-NTUHNPAUSA-N Marvin 26.1 7 2026-09-18 -C10794 SMILE CCCCCC\C=C/CCCCCCCc1cccc(O)c1C([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-18 -C10794 InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/p-1/b8-7- C22H33O3 -1 Marvin 26.1 7 2026-09-18 -C10794 InChIKey YXHVCZZLWZYHSA-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 -C10795 SMILE C[C@H]([NH3+])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H]([NH+](C)C)C4(C)C)=CC3=CC[C@]12C C26H46N2 2 Marvin 26.1 7 2026-09-18 -C10795 InChI InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1 C26H46N2 2 Marvin 26.1 7 2026-09-18 -C10795 InChIKey UVGUDMTZIJXYDY-XSWJKVCQSA-P Marvin 26.1 7 2026-09-18 -C10796 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-18 -C10796 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-18 -C10796 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-18 -C10797 SMILE C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)[NH2+]C C25H44N2O 2 Marvin 26.1 7 2026-09-18 -C10797 InChI InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 C25H44N2O 2 Marvin 26.1 7 2026-09-18 -C10797 InChIKey BSNZFQANPMIOIU-WZBMPAQFSA-P Marvin 26.1 7 2026-09-18 -C10798 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C C27H42NO2 1 Marvin 26.1 7 2026-09-18 -C10798 InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -C10798 InChIKey QASFUMOKHFSJGL-LAFRSMQTSA-O Marvin 26.1 7 2026-09-18 -C10799 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)[NH+](C)C C27H50N2 2 Marvin 26.1 7 2026-09-18 -C10799 InChI InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2 2 Marvin 26.1 7 2026-09-18 -C10799 InChIKey PLKVWYPBRRRIQG-QGSMACLHSA-P Marvin 26.1 7 2026-09-18 -C10800 SMILE CCCCCCCCCCCCCc1cc(O)cc(O)c1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -C10800 InChI InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 C19H32O2 0 Marvin 26.1 7 2026-09-18 -C10800 InChIKey UXOGOSLLGMYCNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10801 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C C27H50N2O 2 Marvin 26.1 7 2026-09-18 -C10801 InChI InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2O 2 Marvin 26.1 7 2026-09-18 -C10801 InChIKey IDOHCEDWHOEHNL-ZUDQDPCPSA-P Marvin 26.1 7 2026-09-18 -C10802 SMILE CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1 C23H38O2 0 Marvin 26.1 7 2026-09-18 -C10802 InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- C23H38O2 0 Marvin 26.1 7 2026-09-18 -C10802 InChIKey KDUIMXINOLVPCT-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 -C10803 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C50H84NO20 1 Marvin 26.1 7 2026-09-18 -C10803 InChI InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1 C50H84NO20 1 Marvin 26.1 7 2026-09-18 -C10803 InChIKey KWRYHKRVKRBBBU-RDQTZTQHSA-O Marvin 26.1 7 2026-09-18 -C10804 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -C10804 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -C10804 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10805 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H34O16 0 Marvin 26.1 7 2026-09-18 -C10805 InChI InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 C27H34O16 0 Marvin 26.1 7 2026-09-18 -C10805 InChIKey WQQJTVODGXZMHF-WRXRYXBBSA-N Marvin 26.1 7 2026-09-18 -C10806 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C C21H36NO 1 Marvin 26.1 7 2026-09-18 -C10806 InChI InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36NO 1 Marvin 26.1 7 2026-09-18 -C10806 InChIKey POWBIOMTXFDIOP-SYBPFIFISA-O Marvin 26.1 7 2026-09-18 -C10807 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C10807 InChI InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C10807 InChIKey RNPABQVCNAUEIY-LFIJUETPSA-O Marvin 26.1 7 2026-09-18 -C10808 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H44NO3 1 Marvin 26.1 7 2026-09-18 -C10808 InChI InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 C27H44NO3 1 Marvin 26.1 7 2026-09-18 -C10808 InChIKey IQDIERHFZVCNRZ-YUYPDVIUSA-O Marvin 26.1 7 2026-09-18 -C10809 SMILE CCCCCCCCCCCCCCCc1cc(O)cc(O)c1 C21H36O2 0 Marvin 26.1 7 2026-09-18 -C10809 InChI InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 C21H36O2 0 Marvin 26.1 7 2026-09-18 -C10809 InChIKey KVVSCMOUFCNCGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10810 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H40NO 1 Marvin 26.1 7 2026-09-18 -C10810 InChI InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H40NO 1 Marvin 26.1 7 2026-09-18 -C10810 InChIKey UJGXCOFZMJCRLN-VBFLNORGSA-O Marvin 26.1 7 2026-09-18 -C10811 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C C27H40NO3 1 Marvin 26.1 7 2026-09-18 -C10811 InChI InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 C27H40NO3 1 Marvin 26.1 7 2026-09-18 -C10811 InChIKey CLEXYFLHGFJONT-DNMILWOZSA-O Marvin 26.1 7 2026-09-18 -C10812 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-18 -C10812 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-18 -C10812 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10813 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C)[NH+](C)C C25H46N2 2 Marvin 26.1 7 2026-09-18 -C10813 InChI InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 C25H46N2 2 Marvin 26.1 7 2026-09-18 -C10813 InChIKey YTNIUPZRMQLHNV-XSIUSZODSA-P Marvin 26.1 7 2026-09-18 -C10814 SMILE C[NH2+][C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)OC5=O C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C10814 InChI InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/p+1/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-18 -C10814 InChIKey RSFPISDAJMWREU-CDFICMNGSA-O Marvin 26.1 7 2026-09-18 -C10815 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)CC C41H64NO14 1 Marvin 26.1 7 2026-09-18 -C10815 InChI InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO14 1 Marvin 26.1 7 2026-09-18 -C10815 InChIKey HYTGGNIMZXFORS-KSUKFXFZSA-O Marvin 26.1 7 2026-09-18 -C10816 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)[C@@H](C)O C41H64NO15 1 Marvin 26.1 7 2026-09-18 -C10816 InChI InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO15 1 Marvin 26.1 7 2026-09-18 -C10816 InChIKey BFLXOMFFVWQPAZ-AIGRQPANSA-O Marvin 26.1 7 2026-09-18 -C10817 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO9 1 Marvin 26.1 7 2026-09-18 -C10817 InChI InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO9 1 Marvin 26.1 7 2026-09-18 -C10817 InChIKey CKJAABZFXLMMCS-OILZKMOASA-O Marvin 26.1 7 2026-09-18 -C10818 SMILE C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O C27H50N2O2 2 Marvin 26.1 7 2026-09-18 -C10818 InChI InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 C27H50N2O2 2 Marvin 26.1 7 2026-09-18 -C10818 InChIKey SSDNUGHQUZHHEE-YGUMODFPSA-P Marvin 26.1 7 2026-09-18 -C10819 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 -C10819 InChI InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 -C10819 InChIKey MBWUSSKCCUMJHO-ZGXDEBHDSA-O Marvin 26.1 7 2026-09-18 -C10820 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 -C10820 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 -C10820 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-18 -C10821 SMILE C[C@H]1C[NH2+][C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1 C27H48N2O2 2 Marvin 26.1 7 2026-09-18 -C10821 InChI InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1 C27H48N2O2 2 Marvin 26.1 7 2026-09-18 -C10821 InChIKey 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C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO16 1 Marvin 26.1 7 2026-09-18 -C10824 InChI InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO16 1 Marvin 26.1 7 2026-09-18 -C10824 InChIKey QCTMYNGDIBTNSK-XEAAVONHSA-O Marvin 26.1 7 2026-09-18 -C10825 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H42NO2 1 Marvin 26.1 7 2026-09-18 -C10825 InChI InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 C23H42NO2 1 Marvin 26.1 7 2026-09-18 -C10825 InChIKey QTNGLMWAVBOBLJ-RCFZRFIHSA-O Marvin 26.1 7 2026-09-18 -C10826 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -C10826 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -C10826 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-18 -C10827 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 -C10827 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 -C10827 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-18 -C10828 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@]3(O)C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C10828 InChI InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-18 -C10828 InChIKey MZHXYVMEVBEFAL-OZCRHGAXSA-O Marvin 26.1 7 2026-09-18 -C10829 SMILE C[C@H]([C@@H]1[NH2+]C[C@@H](C)C[C@H]1O)c1ccc2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3Cc2c1C C27H40NO2 1 Marvin 26.1 7 2026-09-18 -C10829 InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 C27H40NO2 1 Marvin 26.1 7 2026-09-18 -C10829 InChIKey MALFODICFSIXPO-KFKQDBFTSA-O Marvin 26.1 7 2026-09-18 -C10830 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H46NO3 1 Marvin 26.1 7 2026-09-18 -C10830 InChI InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 C27H46NO3 1 Marvin 26.1 7 2026-09-18 -C10830 InChIKey IUKLSMSEHKDIIP-BZMYINFQSA-O Marvin 26.1 7 2026-09-18 -C10831 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO7 1 Marvin 26.1 7 2026-09-18 -C10831 InChI InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/p+1/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO7 1 Marvin 26.1 7 2026-09-18 -C10831 InChIKey NPNDUIMQBJIGQS-ULJCATPBSA-O Marvin 26.1 7 2026-09-18 -C10832 SMILE Oc1ccc2OCOc2c1 C7H6O3 0 Marvin 26.1 7 2026-09-18 -C10832 InChI InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 C7H6O3 0 Marvin 26.1 7 2026-09-18 -C10832 InChIKey LUSZGTFNYDARNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10833 SMILE COc1cc(cc(OC)c1O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -C10833 InChI InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -C10833 InChIKey JMSVCTWVEWCHDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10834 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C([O-])=O C14H15O10 -1 Marvin 26.1 7 2026-09-18 -C10834 InChI InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/p-1/t8-,9-,11-,14+/m1/s1 C14H15O10 -1 Marvin 26.1 7 2026-09-18 -C10834 InChIKey LDPLFHGGZNSKDS-FTBFGRRBSA-M Marvin 26.1 7 2026-09-18 -C10835 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C20H22O9 0 Marvin 26.1 7 2026-09-18 -C10835 InChI InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 C20H22O9 0 Marvin 26.1 7 2026-09-18 -C10835 InChIKey QJWRHLSORLOREK-BFMVXSJESA-N Marvin 26.1 7 2026-09-18 -C10836 SMILE COc1cc2C(=O)Oc3c(OC)c([O-])cc4C(=O)Oc(c1OC)c2-c34 C17H11O8 -1 Marvin 26.1 7 2026-09-18 -C10836 InChI InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3/p-1 C17H11O8 -1 Marvin 26.1 7 2026-09-18 -C10836 InChIKey LXEQIOGTMDLLEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10837 SMILE O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2c(O)cc(cc2O)C([O-])=O)[C@@H]1O C13H14O13S -2 Marvin 26.1 7 2026-09-18 -C10837 InChI InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-2/t7-,8-,9+,10-,13+/m1/s1 C13H14O13S -2 Marvin 26.1 7 2026-09-18 -C10837 InChIKey PCNPDUJUHNLVNS-YANYRWCTSA-L Marvin 26.1 7 2026-09-18 -C10838 SMILE CC(C)=CCC\C(CO)=C\CC\C(C)=C\Cc1cc(O)ccc1O C21H30O3 0 Marvin 26.1 7 2026-09-18 -C10838 InChI InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9- C21H30O3 0 Marvin 26.1 7 2026-09-18 -C10838 InChIKey SNVNUOWZKGGIRP-ASKQTUSVSA-N Marvin 26.1 7 2026-09-18 -C10839 SMILE CCC\C=C\C\C=C\CCCCCCCc1cccc(O)c1O C21H32O2 0 Marvin 26.1 7 2026-09-18 -C10839 InChI InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ C21H32O2 0 Marvin 26.1 7 2026-09-18 -C10839 InChIKey RMTXUPIIESNLPW-AOSYACOCSA-N Marvin 26.1 7 2026-09-18 -C10840 SMILE COc1c(C)c(OCC=C(C)C)cc(CO)c1CO C15H22O4 0 Marvin 26.1 7 2026-09-18 -C10840 InChI InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 C15H22O4 0 Marvin 26.1 7 2026-09-18 -C10840 InChIKey DUMQPTRUYCCSEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10841 SMILE CC(=O)C1=CCCC2CCC1[NH2+]2 C10H16NO 1 Marvin 26.1 7 2026-09-18 -C10841 InChI InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -C10841 InChIKey SGNXVBOIDPPRJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10842 SMILE C[NH+]1C2C[C@H](O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -C10842 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12?,13-,14-,15?,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -C10842 InChIKey WTQYWNWRJNXDEG-ABSNHQIMSA-O Marvin 26.1 7 2026-09-18 -C10843 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 -C10843 InChI InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/p+1 C17H22NO2 1 Marvin 26.1 7 2026-09-18 -C10843 InChIKey WPUIZWXOSDVQJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10844 SMILE CN1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 -C10844 InChI InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 -C10844 InChIKey JJNVDCBKBUSUII-UJIFDXPISA-N Marvin 26.1 7 2026-09-18 -C10845 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](C(=O)OC2CC3CCC(C2)[NH+]3C)(c2ccccc2)c2ccccc12 C34H44N2O4 2 Marvin 26.1 7 2026-09-18 -C10845 InChI InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 C34H44N2O4 2 Marvin 26.1 7 2026-09-18 -C10845 InChIKey GERIGMSHTUAXSI-KZYONXTKSA-P Marvin 26.1 7 2026-09-18 -C10846 SMILE C[NH+]1C2CCC1C1=C(C2)OC=C(C)C1=O C12H16NO2 1 Marvin 26.1 7 2026-09-18 -C10846 InChI InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3/p+1 C12H16NO2 1 Marvin 26.1 7 2026-09-18 -C10846 InChIKey ODQUOOUDMCGJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10847 SMILE C[NH+]1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C([O-])=O C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10847 InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-18 -C10847 InChIKey GVGYEFKIHJTNQZ-CLRIEMFWSA-N Marvin 26.1 7 2026-09-18 -C10848 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1ccccc1 C15H20NO2 1 Marvin 26.1 7 2026-09-18 -C10848 InChI InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1 C15H20NO2 1 Marvin 26.1 7 2026-09-18 -C10848 InChIKey XQJMXPAEFMWDOZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10849 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-18 -C10849 InChI InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8?,9?,10?,11-/m0/s1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-18 -C10849 InChIKey BOJOZZSCQUTEBY-QUBJWBRDSA-O Marvin 26.1 7 2026-09-18 -C10850 SMILE O[C@@H]1CC2CCC(O)([NH2+]2)[C@@H]1O C7H14NO3 1 Marvin 26.1 7 2026-09-18 -C10850 InChI InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4?,5-,6-,7?/m1/s1 C7H14NO3 1 Marvin 26.1 7 2026-09-18 -C10850 InChIKey XOCBOVUINUHZJA-RKXXOXFUSA-O Marvin 26.1 7 2026-09-18 -C10851 SMILE O[C@H]1C2CCC(O)([NH2+]2)[C@H](O)[C@@H]1O C7H14NO4 1 Marvin 26.1 7 2026-09-18 -C10851 InChI InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3?,4-,5+,6+,7?/m0/s1 C7H14NO4 1 Marvin 26.1 7 2026-09-18 -C10851 InChIKey FXFBVZOJVHCEDO-NMACYSKISA-O Marvin 26.1 7 2026-09-18 -C10852 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)\C=C\c1ccccc1)[NH+]2C C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C10852 InChI InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14?,15?,16-,18+/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C10852 InChIKey MQIXMJWNEKUAOZ-OSINBPNZSA-O Marvin 26.1 7 2026-09-18 -C10853 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1cccc(O)c1 C15H20NO3 1 Marvin 26.1 7 2026-09-18 -C10853 InChI InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1 C15H20NO3 1 Marvin 26.1 7 2026-09-18 -C10853 InChIKey OJADCNKLFKWRHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10854 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH+]2C C17H24NO4 1 Marvin 26.1 7 2026-09-18 -C10854 InChI InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/p+1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -C10854 InChIKey AEFPCFUCFQBXDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10855 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2O C16H21NO5 0 Marvin 26.1 7 2026-09-18 -C10855 InChI InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 C16H21NO5 0 Marvin 26.1 7 2026-09-18 -C10855 InChIKey QKXIPWXFQDIWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10856 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH2+]2 C16H22NO4 1 Marvin 26.1 7 2026-09-18 -C10856 InChI InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/p+1 C16H22NO4 1 Marvin 26.1 7 2026-09-18 -C10856 InChIKey HDLNHIIKSUHARQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10857 SMILE C[NH+]1C2CCC1C1=C(C2)OC(C)=C(C)C1=O C13H18NO2 1 Marvin 26.1 7 2026-09-18 -C10857 InChI InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3/p+1 C13H18NO2 1 Marvin 26.1 7 2026-09-18 -C10857 InChIKey WBTZDCUVPGAROE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10858 SMILE C[NH+]1C2CCC1[C@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 -C10858 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-18 -C10858 InChIKey PHMBVCPLDPDESM-RLXKETGRSA-N Marvin 26.1 7 2026-09-18 -C10859 SMILE C[NH+]1C2CCC1[C@H](C(O)c1ccccc1)[C@@H](C2)OC(C)=O C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C10859 InChI InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/p+1/t13?,14?,15-,16+,17?/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C10859 InChIKey RNAIYSUVIULACI-ZPSGRKDYSA-O Marvin 26.1 7 2026-09-18 -C10860 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H](O)Cc1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C10860 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13?,14?,15?,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -C10860 InChIKey FNRXUEYLFZLOEZ-LGGPCSOHSA-O Marvin 26.1 7 2026-09-18 -C10861 SMILE C\C=C(/C)C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)[NH+]2C 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InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 C24H30O8 0 Marvin 26.1 7 2026-09-18 -C10894 InChIKey HRLFUIXSXUASEX-RZTYQLBFSA-N Marvin 26.1 7 2026-09-18 -C10895 SMILE Clc1cc(Cl)c(cc1OCC#C)N1N=C2CCCCN2C1=O C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C10895 InChI InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2 C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C10895 InChIKey XOEMATDHVZOBSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10896 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-18 -C10896 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-18 -C10896 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10897 SMILE COC([O-])=[NH+]c1nc2ccccc2[nH]1 C9H9N3O2 0 Marvin 26.1 7 2026-09-18 -C10897 InChI InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) C9H9N3O2 0 Marvin 26.1 7 2026-09-18 -C10897 InChIKey TWFZGCMQGLPBSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10898 SMILE NC(=[NH2+])Nc1nc2ccccc2[nH]1 C8H10N5 1 Marvin 26.1 7 2026-09-18 -C10898 InChI InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)/p+1 C8H10N5 1 Marvin 26.1 7 2026-09-18 -C10898 InChIKey JJWCTKUQWXYIIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10899 SMILE COC([O-])=NC([O-])=N C3H4N2O3 -2 Marvin 26.1 7 2026-09-18 -C10899 InChI InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O3 -2 Marvin 26.1 7 2026-09-18 -C10899 InChIKey ICYIIEFSHYSYRV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10900 SMILE COC(=O)C(=O)OC C4H6O4 0 Marvin 26.1 7 2026-09-18 -C10900 InChI InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 C4H6O4 0 Marvin 26.1 7 2026-09-18 -C10900 InChIKey LOMVENUNSWAXEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10901 SMILE [NH2+]=C1Nc2ccccc2N1 C7H8N3 1 Marvin 26.1 7 2026-09-18 -C10901 InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/p+1 C7H8N3 1 Marvin 26.1 7 2026-09-18 -C10901 InChIKey JWYUFVNJZUSCSM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10902 SMILE COC([O-])=[NH+]c1nc2ccc(O)cc2[nH]1 C9H9N3O3 0 Marvin 26.1 7 2026-09-18 -C10902 InChI InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14) C9H9N3O3 0 Marvin 26.1 7 2026-09-18 -C10902 InChIKey UINGPWWYGSJYAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10903 SMILE CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc1ccccc1C C18H26O2 0 Marvin 26.1 7 2026-09-18 -C10903 InChI InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -C10903 InChIKey QMTNOLKHSWIQBE-FGTMMUONSA-N Marvin 26.1 7 2026-09-18 -C10904 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 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COC(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-18 -C10908 InChI InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-18 -C10908 InChIKey ZCNQYNHDVRPZIH-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 -C10909 SMILE C[NH+]=C([O-])N(C)c1nc2ccccc2s1 C10H11N3OS 0 Marvin 26.1 7 2026-09-18 -C10909 InChI InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) C10H11N3OS 0 Marvin 26.1 7 2026-09-18 -C10909 InChIKey RRVIAQKBTUQODI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10910 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-18 -C10910 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-18 -C10910 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10911 SMILE CCC(C)N1C([O-])=NC(C)=C(Br)C1=O C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-18 -C10911 InChI InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/p-1 C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-18 -C10911 InChIKey CTSLUCNDVMMDHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10912 SMILE CC(C)N1\C(SCN(C1=O)c1ccccc1)=N\C(C)(C)C C16H23N3OS 0 Marvin 26.1 7 2026-09-18 -C10912 InChI InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- C16H23N3OS 0 Marvin 26.1 7 2026-09-18 -C10912 InChIKey PRLVTUNWOQKEAI-VKAVYKQESA-N Marvin 26.1 7 2026-09-18 -C10913 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC1=O)C1CCCSC1 C17H26NO3S -1 Marvin 26.1 7 2026-09-18 -C10913 InChI InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/p-1/b18-14+ C17H26NO3S -1 Marvin 26.1 7 2026-09-18 -C10913 InChIKey GGWHBJGBERXSLL-NBVRZTHBSA-M Marvin 26.1 7 2026-09-18 -C10914 SMILE Cc1cc(nc(Nc2ccccc2)n1)C1CC1 C14H15N3 0 Marvin 26.1 7 2026-09-18 -C10914 InChI InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) C14H15N3 0 Marvin 26.1 7 2026-09-18 -C10914 InChIKey HAORKNGNJCEJBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10915 SMILE COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-18 -C10915 InChI InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-18 -C10915 InChIKey RYVIXQCRCQLFCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10916 SMILE CN(C)c1nc(C)c(C)c(O)n1 C8H13N3O 0 Marvin 26.1 7 2026-09-18 -C10916 InChI InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12) C8H13N3O 0 Marvin 26.1 7 2026-09-18 -C10916 InChIKey MUEHLDAHWSCFAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10917 SMILE C[NH+](C)C1CSSSSSC1 C5H12NS5 1 Marvin 26.1 7 2026-09-18 -C10917 InChI InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1 C5H12NS5 1 Marvin 26.1 7 2026-09-18 -C10917 InChIKey KKJUPNGICOCCDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10918 SMILE C(Oc1cccc2C=CCc12)C1C[NH2+]CCO1 C14H18NO2 1 Marvin 26.1 7 2026-09-18 -C10918 InChI InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1 C14H18NO2 1 Marvin 26.1 7 2026-09-18 -C10918 InChIKey MADRVGBADLFHMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10919 SMILE CC#Cc1cc(C)nc(Nc2ccccc2)n1 C14H13N3 0 Marvin 26.1 7 2026-09-18 -C10919 InChI InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) C14H13N3 0 Marvin 26.1 7 2026-09-18 -C10919 InChIKey CIFWZNRJIBNXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10920 SMILE OCC1CO1 C3H6O2 0 Marvin 26.1 7 2026-09-18 -C10920 InChI InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 C3H6O2 0 Marvin 26.1 7 2026-09-18 -C10920 InChIKey CTKINSOISVBQLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10921 SMILE CCCCOC(=O)C=C C7H12O2 0 Marvin 26.1 7 2026-09-18 -C10921 InChI 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SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -C10925 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -C10925 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10926 SMILE CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C C12H20N4O2 0 Marvin 26.1 7 2026-09-18 -C10926 InChI InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 C12H20N4O2 0 Marvin 26.1 7 2026-09-18 -C10926 InChIKey CAWXEEYDBZRFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10927 SMILE CSC1=NC(=NC2CC2)[NH+]=C(NC(C)(C)C)[N-]1 C11H19N5S 0 Marvin 26.1 7 2026-09-18 -C10927 InChI InChI=1S/C11H18N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H-,12,13,14,15,16)/q-1/p+1 C11H19N5S 0 Marvin 26.1 7 2026-09-18 -C10927 InChIKey BRXXYZAQILUJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10928 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -C10928 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -C10928 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10929 SMILE COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C C20H23NO3 0 Marvin 26.1 7 2026-09-18 -C10929 InChI InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 C20H23NO3 0 Marvin 26.1 7 2026-09-18 -C10929 InChIKey CJPQIRJHIZUAQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10930 SMILE CC1=NN=C(C(=O)N1N)c1ccccc1 C10H10N4O 0 Marvin 26.1 7 2026-09-18 -C10930 InChI InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 C10H10N4O 0 Marvin 26.1 7 2026-09-18 -C10930 InChIKey VHCNQEUWZYOAEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10931 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 -C10931 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 -C10931 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10932 SMILE CCC1(C(C)C1(Cl)Cl)C([O-])=NC(C)c1ccc(Cl)cc1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-18 -C10932 InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/p-1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-18 -C10932 InChIKey RXDMAYSSBPYBFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10933 SMILE COc1cc(OC)nc(N=C([O-])[N-]S(=O)(=O)N(C)S(C)(=O)=O)n1 C9H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 -C10933 InChI InChI=1S/C9H14N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H-,10,11,12,13,15)/q-1/p-1 C9H13N5O7S2 -2 Marvin 26.1 7 2026-09-18 -C10933 InChIKey LBVBLAVYZBKUHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10934 SMILE [O-]C(=N)c1c(Cl)cccc1Cl C7H4Cl2NO -1 Marvin 26.1 7 2026-09-18 -C10934 InChI InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/p-1 C7H4Cl2NO -1 Marvin 26.1 7 2026-09-18 -C10934 InChIKey JHSPCUHPSIUQRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10935 SMILE CCN(CC)C(=O)c1cccc(C)c1 C12H17NO 0 Marvin 26.1 7 2026-09-18 -C10935 InChI InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 C12H17NO 0 Marvin 26.1 7 2026-09-18 -C10935 InChIKey MMOXZBCLCQITDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10936 SMILE CC[NH+](CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C C21H28N3O2 1 Marvin 26.1 7 2026-09-18 -C10936 InChI InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1 C21H28N3O2 1 Marvin 26.1 7 2026-09-18 -C10936 InChIKey KWYCPUNAAYFHAK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10937 SMILE COC(=O)c1ccccc1CS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-18 -C10937 InChI InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/p-1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-18 -C10937 InChIKey XMQFTWRPUQYINF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10938 SMILE CCN(CC)C(=O)Cc1ccccc1 C12H17NO 0 Marvin 26.1 7 2026-09-18 -C10938 InChI InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 C12H17NO 0 Marvin 26.1 7 2026-09-18 -C10938 InChIKey UXDAWVUDZLBBAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10939 SMILE CCN(C)C(=O)c1ccc(cc1-c1ccc(OC)c(OC)c1)C(F)(F)F C19H20F3NO3 0 Marvin 26.1 7 2026-09-18 -C10939 InChI InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3 C19H20F3NO3 0 Marvin 26.1 7 2026-09-18 -C10939 InChIKey XFOXDUJCOHBXRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10940 SMILE CC[NH+]1CCCC1CN=C([O-])C(O)(c1ccccc1)c1ccccc1 C21H26N2O2 0 Marvin 26.1 7 2026-09-18 -C10940 InChI InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24) C21H26N2O2 0 Marvin 26.1 7 2026-09-18 -C10940 InChIKey LMXFPUVUUSHCMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10941 SMILE COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C C17H19NO4 0 Marvin 26.1 7 2026-09-18 -C10941 InChI InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 C17H19NO4 0 Marvin 26.1 7 2026-09-18 -C10941 InChIKey CIEXPHRYOLIQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10942 SMILE OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1 C19H15ClN2O2 0 Marvin 26.1 7 2026-09-18 -C10942 InChI InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) C19H15ClN2O2 0 Marvin 26.1 7 2026-09-18 -C10942 InChIKey PFDCOZXELJAUTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10943 SMILE CCOC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(Cl)cc(OC)n1 C15H14ClN4O6S -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C14H14N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H-,15,16,17,18,19,21)/q-1/p-1 C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 -C10946 InChIKey NNCZHXDJOSXEAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10947 SMILE COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C C15H21NO4 0 Marvin 26.1 7 2026-09-18 -C10947 InChI InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 C15H21NO4 0 Marvin 26.1 7 2026-09-18 -C10947 InChIKey ZQEIXNIJLIKNTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10948 SMILE Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl C14H16ClN3O 0 Marvin 26.1 7 2026-09-18 -C10948 InChI InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 C14H16ClN3O 0 Marvin 26.1 7 2026-09-18 -C10948 InChIKey STEPQTYSZVCJPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10949 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-18 -C10949 InChI InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/p-1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-18 -C10949 InChIKey RTCOGUMHFFWOJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10950 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1CCC(F)(F)F C15H14F3N5O4S -2 Marvin 26.1 7 2026-09-18 -C10950 InChI InChI=1S/C15H15F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H-,19,20,21,22,23,24)/q-1/p-1 C15H14F3N5O4S -2 Marvin 26.1 7 2026-09-18 -C10950 InChIKey RRFSIRPANZUHNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10951 SMILE CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-18 -C10951 InChI InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3 C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-18 -C10951 InChIKey AWUHASQZSYOAQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10952 SMILE CCS(=O)(=O)c1cccnc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -C10952 InChI InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -C10952 InChIKey MEFOUWRMVYJCQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10953 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -C10953 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -C10953 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10954 SMILE CC(Oc1ccc2ccccc2c1)C([O-])=[NH+]c1ccccc1 C19H17NO2 0 Marvin 26.1 7 2026-09-18 -C10954 InChI InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21) C19H17NO2 0 Marvin 26.1 7 2026-09-18 -C10954 InChIKey LVKTWOXHRYGDMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10955 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 -C10955 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 -C10955 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10956 SMILE CC1=C(C([O-])=[NH+]c2ccccc2)S(=O)(=O)CCO1 C12H13NO4S 0 Marvin 26.1 7 2026-09-18 -C10956 InChI InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO4S 0 Marvin 26.1 7 2026-09-18 -C10956 InChIKey AMEKQAFGQBKLKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10957 SMILE COC(=O)c1sccc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C12H11N5O6S2 -2 Marvin 26.1 7 2026-09-18 -C10957 InChI InChI=1S/C12H12N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H-,13,14,15,16,17,19)/q-1/p-1 C12H11N5O6S2 -2 Marvin 26.1 7 2026-09-18 -C10957 InChIKey QFGBVVXWFNVWGW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10958 SMILE Cn1cccc1C(=O)C(C#N)C([O-])=[NH+]c1ccccc1 C15H13N3O2 0 Marvin 26.1 7 2026-09-18 -C10958 InChI InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20) C15H13N3O2 0 Marvin 26.1 7 2026-09-18 -C10958 InChIKey KBQUAIAGRLAZGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10959 SMILE COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C C16H18ClNO2S 0 Marvin 26.1 7 2026-09-18 -C10959 InChI InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3 C16H18ClNO2S 0 Marvin 26.1 7 2026-09-18 -C10959 InChIKey KDWQYMVPYJGPHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10960 SMILE [O-]C=NC(N1CCN(CC1)C(N=C[O-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-18 -C10960 InChI InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/p-2 C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-18 -C10960 InChIKey RROQIUMZODEXOR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10961 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1OCCCl C14H14ClN5O5S -2 Marvin 26.1 7 2026-09-18 -C10961 InChI InChI=1S/C14H15ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H-,16,17,18,19,20,21)/q-1/p-1 C14H14ClN5O5S -2 Marvin 26.1 7 2026-09-18 -C10961 InChIKey AEQADYCXTLXSHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10962 SMILE COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N(C)c1nc(C)nc(OC)n1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-18 -C10962 InChI InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/p-1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-18 -C10962 InChIKey VLCQZHSMCYCDJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10963 SMILE CC1=C(Cl)C(=O)N(C([O-])=N1)C(C)(C)C C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C10963 InChI InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/p-1 C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C10963 InChIKey NBQCNZYJJMBDKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10964 SMILE CC1COc2ccccc2N1C(=O)C(Cl)Cl C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10964 InChI InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10964 InChIKey PFJJMJDEVDLPNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10965 SMILE CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O C10H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C10965 InChI InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7H,1-2H3,(H,11,13)/p-1 C10H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C10965 InChIKey NAOVGCATEZPXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10966 SMILE C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-18 -C10966 InChI InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-18 -C10966 InChIKey LFDFWIIFGRXCFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10967 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 C19H21FN3 1 Marvin 26.1 7 2026-09-18 -C10967 InChI InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3/p+1 C19H21FN3 1 Marvin 26.1 7 2026-09-18 -C10967 InChIKey OBWGMKKHCLHVIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10968 SMILE C1C[NH+]=C(N1)C1COc2ccccc2O1 C11H13N2O2 1 Marvin 26.1 7 2026-09-18 -C10968 InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/p+1 C11H13N2O2 1 Marvin 26.1 7 2026-09-18 -C10968 InChIKey HPMRFMKYPGXPEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10969 SMILE CCCOc1cccc2N(N=C(C([O-])=O)C(=O)c12)c1ccc(Cl)cc1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C10969 InChI InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/p-1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-18 -C10969 InChIKey VFYQJNIDOUTUCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C10970 SMILE C[NH+]1CCc2cccc(Cl)c2CC1 C11H15ClN 1 Marvin 26.1 7 2026-09-18 -C10970 InChI InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1 C11H15ClN 1 Marvin 26.1 7 2026-09-18 -C10970 InChIKey RSRUDTPYRBLHEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10971 SMILE Brc1ccc(cc1)\N=C1/OC(=O)C2=C1CCCC2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 -C10971 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13- C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 -C10971 InChIKey VZUHQRBBQSLSHS-SSZFMOIBSA-N Marvin 26.1 7 2026-09-18 -C10972 SMILE Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 -C10972 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-18 -C10972 InChIKey DEMFUFJSZCRLRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10973 SMILE Brc1ccc(cc1)\N=C1/SC(=O)N2CCCCN12 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 -C10973 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 -C10973 InChIKey UXHCYSLUHBOEGI-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 -C10974 SMILE C[NH2+]CCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 -C10974 InChI InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 -C10974 InChIKey PJZBKCVVFPTFAW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C10975 SMILE Brc1ccc(cc1)N1C(=O)N2CCCCN2C1=S C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 -C10975 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-18 -C10975 InChIKey JJFWXELSEBZXEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10976 SMILE CC1CCCCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-18 -C10976 InChI InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 -C10976 InChIKey IYBOGQYZTIIPNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10977 SMILE Brc1ccc(cc1)\N=C1/SC(=S)N2CCCCN12 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 -C10977 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 -C10977 InChIKey ICRCGJXKHDVZBV-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 -C10978 SMILE Brc1ccc(cc1)N1C(=S)N2CCCCN2C1=S C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 -C10978 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-18 -C10978 InChIKey LXNKRCQRMCZKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10979 SMILE CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-18 -C10979 InChI InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-18 -C10979 InChIKey IGUYEXXAGBDLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10980 SMILE Cc1c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 -C10980 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 -C10980 InChIKey OMFRMAHOUUJSGP-UNOMPAQXSA-N Marvin 26.1 7 2026-09-18 -C10981 SMILE CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C10981 InChI InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C10981 InChIKey FSCWZHGZWWDELK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10982 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-18 -C10982 InChI InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-18 -C10982 InChIKey QQODLKZGRKWIFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10983 SMILE CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-18 -C10983 InChI InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12- C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-18 -C10983 InChIKey ZXQYGBMAQZUVMI-UNOMPAQXSA-N Marvin 26.1 7 2026-09-18 -C10984 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C10984 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C10984 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10985 SMILE CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-18 -C10985 InChI InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-18 -C10985 InChIKey OWZREIFADZCYQD-NSHGMRRFSA-N Marvin 26.1 7 2026-09-18 -C10986 SMILE CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10986 InChI InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10986 InChIKey QXJKBPAVAHBARF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10987 SMILE Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10987 InChI InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2 C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C10987 InChIKey CFZLNRGUBAVQNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10988 SMILE CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C10988 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C10988 InChIKey NYPJDWWKZLNGGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10989 SMILE CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 -C10989 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 -C10989 InChIKey INISTDXBRIBGOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10990 SMILE CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl C21H23ClFNO5 0 Marvin 26.1 7 2026-09-18 -C10990 InChI InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 C21H23ClFNO5 0 Marvin 26.1 7 2026-09-18 -C10990 InChIKey IRECWLYBCAZIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10991 SMILE CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C C22H26O3 0 Marvin 26.1 7 2026-09-18 -C10991 InChI InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3 C22H26O3 0 Marvin 26.1 7 2026-09-18 -C10991 InChIKey VEMKTZHHVJILDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10992 SMILE Cc1c(F)c(F)c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)c(F)c1F C17H14ClF7O2 0 Marvin 26.1 7 2026-09-18 -C10992 InChI InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4- C17H14ClF7O2 0 Marvin 26.1 7 2026-09-18 -C10992 InChIKey ZFHGXWPMULPQSE-WTKPLQERSA-N Marvin 26.1 7 2026-09-18 -C10993 SMILE CC(Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl)C#C C18H15ClFNO3 0 Marvin 26.1 7 2026-09-18 -C10993 InChI InChI=1S/C18H15ClFNO3/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23/h1,8-10H,4-7H2,2H3 C18H15ClFNO3 0 Marvin 26.1 7 2026-09-18 -C10993 InChIKey ONNQFZOZHDEENE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10994 SMILE CC1(C)CNC(NN=C(\C=C\c2ccc(cc2)C(F)(F)F)/C=C/c2ccc(cc2)C(F)(F)F)=[NH+]C1 C25H25F6N4 1 Marvin 26.1 7 2026-09-18 -C10994 InChI InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/p+1/b13-7+,14-8+ C25H25F6N4 1 Marvin 26.1 7 2026-09-18 -C10994 InChIKey IQVNEKKDSLOHHK-FNCQTZNRSA-O Marvin 26.1 7 2026-09-18 -C10995 SMILE CN(\C=[NH+]\c1ccc(C)cc1C)\C=[NH+]\c1ccc(C)cc1C C19H25N3 2 Marvin 26.1 7 2026-09-18 -C10995 InChI InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/b20-12+,21-13+ C19H25N3 2 Marvin 26.1 7 2026-09-18 -C10995 InChIKey QXAITBQSYVNQDR-ZIOPAAQOSA-P Marvin 26.1 7 2026-09-18 -C10996 SMILE CN(C)N=C([O-])CCC([O-])=O C6H10N2O3 -2 Marvin 26.1 7 2026-09-18 -C10996 InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/p-2 C6H10N2O3 -2 Marvin 26.1 7 2026-09-18 -C10996 InChIKey NOQGZXFMHARMLW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C10997 SMILE NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C18H44N7 3 Marvin 26.1 7 2026-09-18 -C10997 InChI InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3 C18H44N7 3 Marvin 26.1 7 2026-09-18 -C10997 InChIKey RONFGUROBZGJKP-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C10998 SMILE Nc1ccc(cc1)-c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-18 -C10998 InChI InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 C12H11N 0 Marvin 26.1 7 2026-09-18 -C10998 InChIKey DMVOXQPQNTYEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C10999 SMILE Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl C13H12Cl2N2 0 Marvin 26.1 7 2026-09-18 -C10999 InChI InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 C13H12Cl2N2 0 Marvin 26.1 7 2026-09-18 -C10999 InChIKey IBOFVQJTBBUKMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11000 SMILE Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C11000 InChI InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C11000 InChIKey BIXZHMJUSMUDOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11001 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-18 -C11001 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-18 -C11001 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11002 SMILE CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C C15H24NO4PS 0 Marvin 26.1 7 2026-09-18 -C11002 InChI InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) C15H24NO4PS 0 Marvin 26.1 7 2026-09-18 -C11002 InChIKey HOQADATXFBOEGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11003 SMILE Cc1ccc(N)c(C)c1 C8H11N 0 Marvin 26.1 7 2026-09-18 -C11003 InChI InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 -C11003 InChIKey CZZZABOKJQXEBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11004 SMILE Cc1cccc(C)c1N C8H11N 0 Marvin 26.1 7 2026-09-18 -C11004 InChI InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 -C11004 InChIKey UFFBMTHBGFGIHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11005 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 -C11005 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 -C11005 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11006 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 -C11006 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 -C11006 InChIKey RMBFBMJGBANMMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11007 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C11007 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C11007 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11008 SMILE Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-18 -C11008 InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-18 -C11008 InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11009 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 -C11009 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 -C11009 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11010 SMILE Nc1ccccc1F C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11010 InChI InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11010 InChIKey FTZQXOJYPFINKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11011 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11011 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11011 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11012 SMILE [O-]C(=[NH+]c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1 C19H21ClN2O 0 Marvin 26.1 7 2026-09-18 -C11012 InChI InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) C19H21ClN2O 0 Marvin 26.1 7 2026-09-18 -C11012 InChIKey OGYFATSSENRIKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11013 SMILE Nc1cccc(F)c1 C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11013 InChI InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11013 InChIKey QZVQQUVWFIZUBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11014 SMILE Nc1ccc(F)cc1 C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11014 InChI InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-18 -C11014 InChIKey KRZCOLNOCZKSDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11015 SMILE CSC(C)(C)\C=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 -C11015 InChI InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 -C11015 InChIKey QGLZXHRNAYXIBU-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 -C11016 SMILE N(c1ccccc1)c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-18 -C11016 InChI InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H C12H11N 0 Marvin 26.1 7 2026-09-18 -C11016 InChIKey DMBHHRLKUKUOEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11017 SMILE CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C C18H19NO4 0 Marvin 26.1 7 2026-09-18 -C11017 InChI InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ C18H19NO4 0 Marvin 26.1 7 2026-09-18 -C11017 InChIKey ZOTBXTZVPHCKPN-HTXNQAPBSA-N Marvin 26.1 7 2026-09-18 -C11018 SMILE COP(=S)(OC)SCN1N=Nc2ccccc2C1=O C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-18 -C11018 InChI InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-18 -C11018 InChIKey CJJOSEISRRTUQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11019 SMILE CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O C13H19N3O4 0 Marvin 26.1 7 2026-09-18 -C11019 InChI InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 C13H19N3O4 0 Marvin 26.1 7 2026-09-18 -C11019 InChIKey CHIFOSRWCNZCFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11020 SMILE CC(Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C11020 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C11020 InChIKey MZHCENGPTKEIGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11021 SMILE COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-18 -C11021 InChI InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-18 -C11021 InChIKey BACHBFVBHLGWSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11022 SMILE CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 -C11022 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 -C11022 InChIKey OEYOMNZEMCPTKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11023 SMILE CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 -C11023 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-18 -C11023 InChIKey QTPNBILFQRXLNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11024 SMILE CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 C18H16ClNO5 0 Marvin 26.1 7 2026-09-18 -C11024 InChI InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 C18H16ClNO5 0 Marvin 26.1 7 2026-09-18 -C11024 InChIKey PQKBPHSEKWERTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11025 SMILE CCOP(=S)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-18 -C11025 InChI InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-18 -C11025 InChIKey BXNANOICGRISHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11026 SMILE CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@]4(Cl)[C@@]23C)c1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-18 -C11026 InChI InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-18 -C11026 InChIKey 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InChI InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) C18H24ClN3O 0 Marvin 26.1 7 2026-09-18 -C11126 InChIKey ZZYSLNWGKKDOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11127 SMILE CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-18 -C11127 InChI InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-18 -C11127 InChIKey BAZVSMNPJJMILC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11128 SMILE Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-18 -C11128 InChI InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-18 -C11128 InChIKey OTPRLPCKQDZVGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11129 SMILE O=C1Nc2ccccc2C1=O C8H5NO2 0 Marvin 26.1 7 2026-09-18 -C11129 InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) C8H5NO2 0 Marvin 26.1 7 2026-09-18 -C11129 InChIKey JXDYKVIHCLTXOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11130 SMILE OC1C([O-])=[NH+]c2ccccc12 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C11130 InChI InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-18 -C11130 InChIKey SGZFJWQQBHYNNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11131 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H33O9 -1 Marvin 26.1 7 2026-09-18 -C11131 InChI InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-18 -C11131 InChIKey LLCPFVIBUZJITJ-GVEMAFOVSA-M Marvin 26.1 7 2026-09-18 -C11132 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-18 -C11132 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-18 -C11132 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-18 -C11133 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O8 -1 Marvin 26.1 7 2026-09-18 -C11133 InChI InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O8 -1 Marvin 26.1 7 2026-09-18 -C11133 InChIKey FJAZVHYPASAQKM-JBAURARKSA-M Marvin 26.1 7 2026-09-18 -C11134 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-18 -C11134 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-18 -C11134 InChIKey NIKZPECGCSUSBV-HMAFJQTKSA-M Marvin 26.1 7 2026-09-18 -C11135 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 -C11135 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-18 -C11135 InChIKey VFUIRAVTUVCQTF-BSOWLZGZSA-M Marvin 26.1 7 2026-09-18 -C11136 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-18 -C11136 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-18 -C11136 InChIKey VFUIRAVTUVCQTF-SDHZCXLISA-M Marvin 26.1 7 2026-09-18 -C11141 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C11141 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28-/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-18 -C11141 InChIKey XGEAUXVPBXUBKN-NSOVKSMOSA-P Marvin 26.1 7 2026-09-18 -C11142 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-18 -C11142 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-18 -C11142 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11143 SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-18 -C11143 InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-18 -C11143 InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11144 SMILE COC C2H6O 0 Marvin 26.1 7 2026-09-18 -C11144 InChI InChI=1S/C2H6O/c1-3-2/h1-2H3 C2H6O 0 Marvin 26.1 7 2026-09-18 -C11144 InChIKey LCGLNKUTAGEVQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11145 SMILE CS([O-])(=O)=O CH3O3S -1 Marvin 26.1 7 2026-09-18 -C11145 InChI InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3S -1 Marvin 26.1 7 2026-09-18 -C11145 InChIKey AFVFQIVMOAPDHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11146 SMILE [CH3].[Cl-].[Hg+] CH3ClHg 0 Marvin 26.1 7 2026-09-18 -C11146 InChI InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1 CH3ClHg 0 Marvin 26.1 7 2026-09-18 -C11146 InChIKey BABMCXWQNSQAOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11147 SMILE CF CH3F 0 Marvin 26.1 7 2026-09-18 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C8H8HgO2 0 Marvin 26.1 7 2026-09-18 -C11151 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11152 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-18 -C11152 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-18 -C11152 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11153 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](OC2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12 C32H32O13S 0 Marvin 26.1 7 2026-09-18 -C11153 InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32?/m0/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-18 -C11153 InChIKey NRUKOCRGYNPUPR-ZVYBSHBNSA-N Marvin 26.1 7 2026-09-18 -C11154 SMILE COc1cc(NCc2ccc3NC(=[NH2+])NC(=[NH2+])c3c2C)cc(OC)c1OC C19H25N5O3 2 Marvin 26.1 7 2026-09-18 -C11154 InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+2 C19H25N5O3 2 Marvin 26.1 7 2026-09-18 -C11154 InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C11155 SMILE CCCOC(=O)c1cc(O)c(O)c(O)c1 C10H12O5 0 Marvin 26.1 7 2026-09-18 -C11155 InChI InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 C10H12O5 0 Marvin 26.1 7 2026-09-18 -C11155 InChIKey ZTHYODDOHIVTJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11156 SMILE CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-18 -C11156 InChI InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-18 -C11156 InChIKey WURBVZBTWMNKQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11158 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4c(C[NH+](C)C)c(O)ccc4nc13)C2=O C23H24N3O5 1 Marvin 26.1 7 2026-09-18 -C11158 InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1 C23H24N3O5 1 Marvin 26.1 7 2026-09-18 -C11158 InChIKey UCFGDBYHRUNTLO-QHCPKHFHSA-O Marvin 26.1 7 2026-09-18 -C11159 SMILE [Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 -C11159 InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 -C11159 InChIKey ISWQCIVKKSOKNN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11160 SMILE CN(C)C(=S)SSC(=S)N(C)C C6H12N2S4 0 Marvin 26.1 7 2026-09-18 -C11160 InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 C6H12N2S4 0 Marvin 26.1 7 2026-09-18 -C11160 InChIKey KUAZQDVKQLNFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11161 SMILE [Br-].CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20BrN3 0 Marvin 26.1 7 2026-09-18 -C11161 InChI InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H C21H20BrN3 0 Marvin 26.1 7 2026-09-18 -C11161 InChIKey ZMMJGEGLRURXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11162 SMILE COc1cc(ccc1O)[C@H]1Oc2cc(cc(OC)c2O[C@@H]1CO)C1=CC(=O)c2c(O)cc([O-])cc2O1 C26H21O10 -1 Marvin 26.1 7 2026-09-18 -C11162 InChI InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/p-1/t23-,25-/m1/s1 C26H21O10 -1 Marvin 26.1 7 2026-09-18 -C11162 InChIKey NIOAGUZTTGFPGK-ILBGXUMGSA-M Marvin 26.1 7 2026-09-18 -C11163 SMILE COc1ccccc1NC([O-])=[NH+]c1ccc2ccccc2c1 C18H16N2O2 0 Marvin 26.1 7 2026-09-18 -C11163 InChI InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) C18H16N2O2 0 Marvin 26.1 7 2026-09-18 -C11163 InChIKey ISADADAHPHHLEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11164 SMILE Clc1cccc([N-]N=C(C#N)C#N)c1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-18 -C11164 InChI InChI=1S/C9H4ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4H/q-1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-18 -C11164 InChIKey ZQESNIMXKSFCPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11165 SMILE C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] C11H13O2S -1 Marvin 26.1 7 2026-09-18 -C11165 InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/p-1/b7-6+/t11-/m1/s1 C11H13O2S -1 Marvin 26.1 7 2026-09-18 -C11165 InChIKey SYQNUQSGEWNWKV-XUIVZRPNSA-M Marvin 26.1 7 2026-09-18 -C11166 SMILE [Na+].CCCCCCCCCCCCOS([O-])(=O)=O C12H25NaO4S 0 Marvin 26.1 7 2026-09-18 -C11166 InChI InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 C12H25NaO4S 0 Marvin 26.1 7 2026-09-18 -C11166 InChIKey DBMJMQXJHONAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11168 SMILE COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC C19H27NO3 0 Marvin 26.1 7 2026-09-18 -C11168 InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 C19H27NO3 0 Marvin 26.1 7 2026-09-18 -C11168 InChIKey MKJIEFSOBYUXJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11169 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-18 -C11169 InChI InChI=1S/C9H8N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2/q-1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-18 -C11169 InChIKey NAOYTQXEYUKHJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11170 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 -C11170 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 -C11170 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-18 -C11171 SMILE [Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39NaO4 0 Marvin 26.1 7 2026-09-18 -C11171 InChI InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 C24H39NaO4 0 Marvin 26.1 7 2026-09-18 -C11171 InChIKey FHHPUSMSKHSNKW-SMOYURAASA-M Marvin 26.1 7 2026-09-18 -C11172 SMILE CC[NH+]=C1NC(N=C(Cl)[N-]1)=[NH+]CC C7H13ClN5 1 Marvin 26.1 7 2026-09-18 -C11172 InChI InChI=1S/C7H11ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H-,9,10,11,12,13)/q-1/p+2 C7H13ClN5 1 Marvin 26.1 7 2026-09-18 -C11172 InChIKey CCGQCYFGSYSRJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C11173 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O)cc12 C22H20N2O5 0 Marvin 26.1 7 2026-09-18 -C11173 InChI InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 C22H20N2O5 0 Marvin 26.1 7 2026-09-18 -C11173 InChIKey FJHBVJOVLFPMQE-QFIPXVFZSA-N Marvin 26.1 7 2026-09-18 -C11174 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -C11174 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -C11174 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 -C11175 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -C11175 InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -C11175 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 -C11177 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -C11177 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -C11177 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11178 SMILE [O-]c1ccc2c(OC3=CC(=O)C=CC3=[N+]2[O-])c1 C12H6NO4 -1 Marvin 26.1 7 2026-09-18 -C11178 InChI InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H/p-1 C12H6NO4 -1 Marvin 26.1 7 2026-09-18 -C11178 InChIKey PLXBWHJQWKZRKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11179 SMILE [Cl-].CN(C)c1ccc2cc3ccc(cc3[o+]c2c1)N(C)C C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 -C11179 InChI InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 -C11179 InChIKey INCIMLINXXICKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11180 SMILE Cc1cc(C)nc(Nc2ccccc2)n1 C12H13N3 0 Marvin 26.1 7 2026-09-18 -C11180 InChI InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) C12H13N3 0 Marvin 26.1 7 2026-09-18 -C11180 InChIKey ZLIBICFPKPWGIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11181 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-18 -C11181 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-18 -C11181 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11182 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 -C11182 InChI InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 -C11182 InChIKey TVLSRXXIMLFWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11184 SMILE OP([O-])(=O)COCCn1cnc2c1[N-]C(=[NH2+])N=C2[O-] C8H10N5O5P -2 Marvin 26.1 7 2026-09-18 -C11184 InChI InChI=1S/C8H11N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H4-,9,11,12,14,15,16,17)/q-1/p-1 C8H10N5O5P -2 Marvin 26.1 7 2026-09-18 -C11184 InChIKey CABOICVXCIVFGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11185 SMILE OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl C17H12ClFN2O 0 Marvin 26.1 7 2026-09-18 -C11185 InChI InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H C17H12ClFN2O 0 Marvin 26.1 7 2026-09-18 -C11185 InChIKey SAPGTCDSBGMXCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11186 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-18 -C11186 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-18 -C11186 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-18 -C11188 SMILE CCCCN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C11188 InChI InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C11188 InChIKey CCGPUGMWYLICGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11189 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 -C11189 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 -C11189 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11190 SMILE [Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-18 -C11190 InChI InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-18 -C11190 InChIKey TUFFYSFVSYUHPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11191 SMILE OCC[NH+]1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C23H26F3N2OS 1 Marvin 26.1 7 2026-09-18 -C11191 InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5- C23H26F3N2OS 1 Marvin 26.1 7 2026-09-18 -C11191 InChIKey NJMYODHXAKYRHW-DVZOWYKESA-O Marvin 26.1 7 2026-09-18 -C11193 SMILE CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C11193 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C11193 InChIKey AQHHHDLHHXJYJD-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -C11194 SMILE [Cl-].[Cl-].CC1COCC(C)N1C(=O)C[n+]1ccc(cc1)-c1cc[n+](CC(=O)N2C(C)COCC2C)cc1 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -C11194 InChI InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -C11194 InChIKey LVPGGWVHPIAEMC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11195 SMILE OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 C22H30N4O6 2 Marvin 26.1 7 2026-09-18 -C11195 InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/p+2 C22H30N4O6 2 Marvin 26.1 7 2026-09-18 -C11195 InChIKey KKZJGLLVHKMTCM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C11196 SMILE CS\C(C)=N\OC([O-])=NC C5H9N2O2S -1 Marvin 26.1 7 2026-09-18 -C11196 InChI InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/p-1/b7-4+ C5H9N2O2S -1 Marvin 26.1 7 2026-09-18 -C11196 InChIKey UHXUZOCRWCRNSJ-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 -C11198 SMILE CCC(C)C(N=C([O-])C[NH3+])C([O-])=NCC([O-])=NC(C)C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)O)C([O-])=NC(C(C)O)C([O-])=NCC([O-])=NC(CC(C)C)C(=O)N1CCCC1C([O-])=NC(C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)CC)C([O-])=NC(CO)C([O-])=NC(Cc1c[nH]c2ccccc12)C([O-])=NC(C(C)CC)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 -C11198 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21 C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 -C11198 InChIKey VDXZNPDIRNWWCW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -C11199 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3cccc4CCCc34)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-18 -C11199 InChI InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-18 -C11199 InChIKey DKOQGJHPHLTOJR-WHRDSVKCSA-N Marvin 26.1 7 2026-09-18 -C11200 SMILE [O-]C1=NC2=C(CCC2)C(=O)N1C1CCCCC1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-18 -C11200 InChI InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)/p-1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-18 -C11200 InChIKey ZTMKADLOSYKWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11201 SMILE [Cl-].CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(c3)C(N)=[NH2+])ccc2c2ccc(N)cc12 C28H27ClN7 1 Marvin 26.1 7 2026-09-18 -C11201 InChI InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H/p+1 C28H27ClN7 1 Marvin 26.1 7 2026-09-18 -C11201 InChIKey QNZJTSGALAVCLH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11202 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C([O-])=N)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C21H23N8O6S2 -3 Marvin 26.1 7 2026-09-18 -C11202 InChI InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p-3/b26-11-/t12-,17-,21?,29?/m1/s1 C21H23N8O6S2 -3 Marvin 26.1 7 2026-09-18 -C11202 InChIKey JUVHVMCKLDZLGN-TVNFHGJBSA-K Marvin 26.1 7 2026-09-18 -C11203 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccn4ncccc34)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C19H15N9O5S2 -2 Marvin 26.1 7 2026-09-18 -C11203 InChI InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p-2/b24-11-/t12-,17-/m1/s1 C19H15N9O5S2 -2 Marvin 26.1 7 2026-09-18 -C11203 InChIKey QDUIJCOKQCCXQY-WHJQOFBOSA-L Marvin 26.1 7 2026-09-18 -C11206 SMILE [O-]S([O-])(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1 C14H18N2O6S -2 Marvin 26.1 7 2026-09-18 -C11206 InChI InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)/p-2 C14H18N2O6S -2 Marvin 26.1 7 2026-09-18 -C11206 InChIKey ZVNPWFOVUDMGRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11207 SMILE CCCCC(Cn1cc[nH+]c1)(C#N)c1ccccc1 C16H20N3 1 Marvin 26.1 7 2026-09-18 -C11207 InChI InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/p+1 C16H20N3 1 Marvin 26.1 7 2026-09-18 -C11207 InChIKey OQOULEWDDRNBSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11208 SMILE CC(C)N=C([O-])N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-18 -C11208 InChI InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/p-1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-18 -C11208 InChIKey ONUFESLQCSAYKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11210 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CN3C=CC(=[NH2+])N3CCO)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-18 -C11210 InChI InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-18 -C11210 InChIKey ZINFAXPQMLDEEJ-GFVOIPPFSA-N Marvin 26.1 7 2026-09-18 -C11212 SMILE CC1=C(C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1)C(=O)OCc1ccncc1 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-18 -C11212 InChI InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-18 -C11212 InChIKey WKCXIRURXIDOND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11213 SMILE C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](N=C1[O-])C(C)C)C(C)C C63H107N11O12 -4 Marvin 26.1 7 2026-09-18 -C11213 InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/p-4/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1 C63H107N11O12 -4 Marvin 26.1 7 2026-09-18 -C11213 InChIKey YJDYDFNKCBANTM-QCWCSKBGSA-J Marvin 26.1 7 2026-09-18 -C11214 SMILE NNC(S)=NN CH6N4S 0 Marvin 26.1 7 2026-09-18 -C11214 InChI InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) CH6N4S 0 Marvin 26.1 7 2026-09-18 -C11214 InChIKey LJTFFORYSFGNCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11215 SMILE O[As]([O-])([O-])=O AsHO4 -2 Marvin 26.1 7 2026-09-18 -C11215 InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 AsHO4 -2 Marvin 26.1 7 2026-09-18 -C11215 InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11216 SMILE CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O C19H41NO3S 0 Marvin 26.1 7 2026-09-18 -C11216 InChI InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3 C19H41NO3S 0 Marvin 26.1 7 2026-09-18 -C11216 InChIKey BHATUINFZWUDIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11217 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -C11217 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -C11217 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11218 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 -C11218 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 -C11218 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-18 -C11219 SMILE [O-][N+]([O-])=O.Clc1ccc(C(Cn2cc[nH+]c2)OCC=C)c(Cl)c1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-18 -C11219 InChI InChI=1S/C14H14Cl2N2O.NO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;/q;-1/p+1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-18 -C11219 InChIKey MPWYVPDJUQKMQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11221 SMILE COC(=O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCSC)N=C[O-] C22H30N3O5S -3 Marvin 26.1 7 2026-09-18 -C11221 InChI InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/p-3/t17-,18-,19-/m0/s1 C22H30N3O5S -3 Marvin 26.1 7 2026-09-18 -C11221 InChIKey FTDSTRQDCPIBEG-FHWLQOOXSA-K Marvin 26.1 7 2026-09-18 -C11222 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 -C11222 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 -C11222 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-18 -C11223 SMILE [Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S C9H18FeN3S6 0 Marvin 26.1 7 2026-09-18 -C11223 InChI InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3 C9H18FeN3S6 0 Marvin 26.1 7 2026-09-18 -C11223 InChIKey WHDGWKAJBYRJJL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11224 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-18 -C11224 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-18 -C11224 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11225 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 -C11225 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 -C11225 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-18 -C11226 SMILE OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C11226 InChI InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C11226 InChIKey NHOWDZOIZKMVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11227 SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -C11227 InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -C11227 InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C11228 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C11228 InChI InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C11228 InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N Marvin 26.1 7 2026-09-18 -C11229 SMILE Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl C17H13ClFN3O 0 Marvin 26.1 7 2026-09-18 -C11229 InChI InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 C17H13ClFN3O 0 Marvin 26.1 7 2026-09-18 -C11229 InChIKey ZMYFCFLJBGAQRS-IAGOWNOFSA-N Marvin 26.1 7 2026-09-18 -C11230 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 -C11230 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 -C11230 InChIKey AOJJSUZBOXZQNB-VTZDEGQISA-O Marvin 26.1 7 2026-09-18 -C11231 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C([O-])OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C C43H52NO14 -1 Marvin 26.1 7 2026-09-18 -C11231 InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/p-1/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 C43H52NO14 -1 Marvin 26.1 7 2026-09-18 -C11231 InChIKey ZDZOTLJHXYCWBA-VCVYQWHSSA-M Marvin 26.1 7 2026-09-18 -C11232 SMILE [O-]C(NNc1ccccc1)=[NH+]Nc1ccccc1 C13H14N4O 0 Marvin 26.1 7 2026-09-18 -C11232 InChI InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) C13H14N4O 0 Marvin 26.1 7 2026-09-18 -C11232 InChIKey KSPIHGBHKVISFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11233 SMILE COC(=O)c1ccccc1C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-18 -C11233 InChI InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 -C11233 InChIKey NIQCNGHVCWTJSM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11234 SMILE C[NH+]1CCN(CC1)c1cc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1 C21H19F2N3O3 0 Marvin 26.1 7 2026-09-18 -C11234 InChI InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) C21H19F2N3O3 0 Marvin 26.1 7 2026-09-18 -C11234 InChIKey NOCJXYPHIIZEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11235 SMILE CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C11235 InChI InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C11235 InChIKey URDNHJIVMYZFRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11236 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1 C36H40N3O6 1 Marvin 26.1 7 2026-09-18 -C11236 InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1 C36H40N3O6 1 Marvin 26.1 7 2026-09-18 -C11236 InChIKey SVJMLYUFVDMUHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11237 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O8 -1 Marvin 26.1 7 2026-09-18 -C11237 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-18 -C11237 InChIKey MTKNDAQYHASLID-QXYWQCSFSA-M Marvin 26.1 7 2026-09-18 -C11238 SMILE C[NH+](C)CCCn1cc(C2=C(C([O-])=NC2=O)c2c[nH]c3ccccc23)c2ccccc12 C25H24N4O2 0 Marvin 26.1 7 2026-09-18 -C11238 InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) C25H24N4O2 0 Marvin 26.1 7 2026-09-18 -C11238 InChIKey QMGUOJYZJKLOLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11239 SMILE CN(C)C(=O)CCSC(SCCC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-18 -C11239 InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+ C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-18 -C11239 InChIKey AXUZQJFHDNNPFG-UXBLZVDNSA-M Marvin 26.1 7 2026-09-18 -C11240 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN3CCSc1c23)C([O-])=O C17H18FN3O3S 0 Marvin 26.1 7 2026-09-18 -C11240 InChI InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) C17H18FN3O3S 0 Marvin 26.1 7 2026-09-18 -C11240 InChIKey NJCJBUHJQLFDSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11242 SMILE [Mg++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 -C11242 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-18 -C11242 InChIKey OUXZONITYAKFCL-KZXWMCSVSA-O Marvin 26.1 7 2026-09-18 -C11243 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])[C@H](C)\C4=C\C C55H75MgN4O6 3 Marvin 26.1 7 2026-09-18 -C11243 InChI InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51,58,60H,14-24,26H2,1-12H3;/q;+2/p+1/b33-25+,39-13-,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,40+,51-;/m1./s1 C55H75MgN4O6 3 Marvin 26.1 7 2026-09-18 -C11243 InChIKey HMFNUMOFEQZGCR-AMWJYYLKSA-O Marvin 26.1 7 2026-09-18 -C11244 SMILE CC(O)c1c(C)c2c([*])c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)C([*])C6[*] C44H48MgN4O4 0 Marvin 26.1 7 2026-09-18 -C11245 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C35H39O19 -1 Marvin 26.1 7 2026-09-18 -C11245 InChI InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1 C35H39O19 -1 Marvin 26.1 7 2026-09-18 -C11245 InChIKey URCVASXWNJQAEH-HDWVWLDDSA-M Marvin 26.1 7 2026-09-18 -C11246 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O10 -2 Marvin 26.1 7 2026-09-18 -C11246 InChI InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H46O10 -2 Marvin 26.1 7 2026-09-18 -C11246 InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-L Marvin 26.1 7 2026-09-18 -C11248 SMILE [NH3+][C@@H]1CN(CC11CC1)c1c(F)cc2C(=O)C(=CN(C3C[C@@H]3F)c2c1Cl)C([O-])=O C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-18 -C11248 InChI InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m0/s1 C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-18 -C11248 InChIKey PNUZDKCDAWUEGK-RDWQBYKPSA-N Marvin 26.1 7 2026-09-18 -C11249 SMILE C1CCCCC1 C6H12 0 Marvin 26.1 7 2026-09-18 -C11249 InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 C6H12 0 Marvin 26.1 7 2026-09-18 -C11249 InChIKey XDTMQSROBMDMFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11250 SMILE C[NH2+]C1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C12 C21H26NO5 1 Marvin 26.1 7 2026-09-18 -C11250 InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 -C11250 InChIKey NNJPGOLRFBJNIW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-18 -C11251 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-18 -C11251 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-18 -C11252 SMILE COc1cc(Cl)c(OC)cc1Cl C8H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -C11252 InChI InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 C8H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -C11252 InChIKey PFIADAMVCJPXSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11253 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 -C11253 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 -C11253 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-18 -C11254 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -C11254 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21-/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -C11254 InChIKey DGQLVPJVXFOQEV-NGOCYOHBSA-M Marvin 26.1 7 2026-09-18 -C11255 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-18 -C11255 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-18 -C11255 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11256 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 -C11256 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 -C11256 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-18 -C11257 SMILE CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1cc2c(Oc3cc(OC(C)=O)c(CN(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc3C22OC(=O)c3ccccc23)cc1OC(C)=O C46H46N2O23 0 Marvin 26.1 7 2026-09-18 -C11257 InChI InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3 C46H46N2O23 0 Marvin 26.1 7 2026-09-18 -C11257 InChIKey BQRGNLJZBFXNCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11258 SMILE CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1 C20H23N3O2 0 Marvin 26.1 7 2026-09-18 -C11258 InChI InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 C20H23N3O2 0 Marvin 26.1 7 2026-09-18 -C11258 InChIKey VGPIBGGRCVEHQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11259 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C11259 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 -C11259 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-18 -C11260 SMILE CC([NH3+])(CO)CO C4H12NO2 1 Marvin 26.1 7 2026-09-18 -C11260 InChI InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1 C4H12NO2 1 Marvin 26.1 7 2026-09-18 -C11260 InChIKey UXFQFBNBSPQBJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11261 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-18 -C11261 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-18 -C11261 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11262 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N)N=C1[O-] C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 -C11262 InChI InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/p-1/t3-,4-,5-,6-/m1/s1 C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 -C11262 InChIKey NMUSYJAQQFHJEW-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 -C11263 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-18 -C11263 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-18 -C11263 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11264 SMILE [O-]c1ccc2C(=O)C=C(Oc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 -C11264 InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 -C11264 InChIKey MQGPSCMMNJKMHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11265 SMILE Nc1ncnc2n(nnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C9H12N6O4 0 Marvin 26.1 7 2026-09-18 -C11265 InChI InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1 C9H12N6O4 0 Marvin 26.1 7 2026-09-18 -C11265 InChIKey OAUKGFJQZRGECT-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -C11266 SMILE Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-18 -C11266 InChI InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-18 -C11266 InChIKey VJUPMOPLUQHMLE-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -C11268 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N2C1=O)C([O-])=O C15H18N4O4S 0 Marvin 26.1 7 2026-09-18 -C11268 InChI InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 C15H18N4O4S 0 Marvin 26.1 7 2026-09-18 -C11268 InChIKey MRMBZHPJVKCOMA-YJFSRANCSA-N Marvin 26.1 7 2026-09-18 -C11269 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 -C11269 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 -C11269 InChIKey FEPMHVLSLDOMQC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11271 SMILE CCCCCC C6H14 0 Marvin 26.1 7 2026-09-18 -C11271 InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 C6H14 0 Marvin 26.1 7 2026-09-18 -C11271 InChIKey VLKZOEOYAKHREP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11272 SMILE Fc1ccccc1 C6H5F 0 Marvin 26.1 7 2026-09-18 -C11272 InChI InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H C6H5F 0 Marvin 26.1 7 2026-09-18 -C11272 InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11273 SMILE [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1.C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C27H26ClN6 1 Marvin 26.1 7 2026-09-18 -C11273 InChI InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H/p+1 C27H26ClN6 1 Marvin 26.1 7 2026-09-18 -C11273 InChIKey PEJLNXHANOHNSU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11274 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 -C11274 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 -C11274 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11275 SMILE [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C C19H42BrN 0 Marvin 26.1 7 2026-09-18 -C11275 InChI InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1 C19H42BrN 0 Marvin 26.1 7 2026-09-18 -C11275 InChIKey LZZYPRNAOMGNLH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11276 SMILE [Cl-].CC1=NC=C(CN=C([O-])N(CCCl)N=O)C(=[NH2+])N1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-18 -C11276 InChI InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H/p-1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-18 -C11276 InChIKey KPMKNHGAPDCYLP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11277 SMILE Nc1ncnc2n(CCOCP(O)([O-])=O)cnc12 C8H11N5O4P -1 Marvin 26.1 7 2026-09-18 -C11277 InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1 C8H11N5O4P -1 Marvin 26.1 7 2026-09-18 -C11277 InChIKey SUPKOOSCJHTBAH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11278 SMILE COc1cc2OC3O[C@@H](SCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@H](O)C3c2c2OC(=O)C3=C(CCC3=O)c12 C27H26N3O13S -3 Marvin 26.1 7 2026-09-18 -C11278 InChI InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-3/t10?,11?,20?,21-,26?,27+/m1/s1 C27H26N3O13S -3 Marvin 26.1 7 2026-09-18 -C11278 InChIKey LYDBAPNRLUDIAS-NCQSKUNESA-K Marvin 26.1 7 2026-09-18 -C11279 SMILE [Br-].CCCCCCCCCCCCCC[N+](C)(C)C C17H38BrN 0 Marvin 26.1 7 2026-09-18 -C11279 InChI InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1 C17H38BrN 0 Marvin 26.1 7 2026-09-18 -C11279 InChIKey CXRFDZFCGOPDTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11280 SMILE CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C([O-])=NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(N=C([O-])C(C(C)C)[NH+](C)C)C(C)C C42H67N6O6S -1 Marvin 26.1 7 2026-09-18 -C11280 InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/p-1 C42H67N6O6S -1 Marvin 26.1 7 2026-09-18 -C11280 InChIKey OFDNQWIFNXBECV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11281 SMILE COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 C14H20NO4 1 Marvin 26.1 7 2026-09-18 -C11281 InChI InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1 C14H20NO4 1 Marvin 26.1 7 2026-09-18 -C11281 InChIKey YKJYKKNCCRKFSL-RDBSUJKOSA-O Marvin 26.1 7 2026-09-18 -C11282 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-] C27H26F3N5O5 0 Marvin 26.1 7 2026-09-18 -C11282 InChI InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36) C27H26F3N5O5 0 Marvin 26.1 7 2026-09-18 -C11282 InChIKey SWMHKFTXBOJETC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11283 SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -C11283 InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -C11283 InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11284 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -C11284 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -C11284 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11285 SMILE CCCCCCCCCCCCC[NH+]1CC(C)OC(C)C1 C19H40NO 1 Marvin 26.1 7 2026-09-18 -C11285 InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/p+1 C19H40NO 1 Marvin 26.1 7 2026-09-18 -C11285 InChIKey YTOPFCCWCSOHFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11288 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -C11288 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -C11288 InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-M Marvin 26.1 7 2026-09-18 -C11289 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H30O11S -2 Marvin 26.1 7 2026-09-18 -C11289 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-18 -C11289 InChIKey VRMSCBRLZUCJBX-QXYWQCSFSA-L Marvin 26.1 7 2026-09-18 -C11290 SMILE Oc1c(Cl)cccc1C([O-])=[NH+]c1ccccc1 C13H10ClNO2 0 Marvin 26.1 7 2026-09-18 -C11290 InChI InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17) C13H10ClNO2 0 Marvin 26.1 7 2026-09-18 -C11290 InChIKey GOCQZGNVXYJCIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11292 SMILE CSCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C19H33N3O4S -2 Marvin 26.1 7 2026-09-18 -C11292 InChI InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/p-2/t15-,16-,17-/m0/s1 C19H33N3O4S -2 Marvin 26.1 7 2026-09-18 -C11292 InChIKey RJWLAIMXRBDUMH-ULQDDVLXSA-L Marvin 26.1 7 2026-09-18 -C11293 SMILE CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C11293 InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C11293 InChIKey DWRKFAJEBUWTQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11294 SMILE [Cl-].CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-18 -C11294 InChI InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-18 -C11294 InChIKey GURKHSYORGJETM-WAQYZQTGSA-N Marvin 26.1 7 2026-09-18 -C11295 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C35H53N6O7 -5 Marvin 26.1 7 2026-09-18 -C11295 InChI InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/p-5 C35H53N6O7 -5 Marvin 26.1 7 2026-09-18 -C11295 InChIKey UDNYENJTSAIONB-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C11296 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C29H43N5O6 -4 Marvin 26.1 7 2026-09-18 -C11296 InChI InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/p-4 C29H43N5O6 -4 Marvin 26.1 7 2026-09-18 -C11296 InChIKey BYVOPVHMRPAMSI-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C11297 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C23H33N4O5 -3 Marvin 26.1 7 2026-09-18 -C11297 InChI InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/p-3 C23H33N4O5 -3 Marvin 26.1 7 2026-09-18 -C11297 InChIKey XKHMCCFBVQTJKS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11298 SMILE CCCCC(N=C[O-])C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccccc1)C(=O)OC C23H32N3O5 -3 Marvin 26.1 7 2026-09-18 -C11298 InChI InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/p-3 C23H32N3O5 -3 Marvin 26.1 7 2026-09-18 -C11298 InChIKey CMDJMPUKVKXWBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11299 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 -C11299 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 -C11299 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-18 -C11300 SMILE CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)c1ccccc1 C29H44O8 0 Marvin 26.1 7 2026-09-18 -C11300 InChI InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29-/m0/s1 C29H44O8 0 Marvin 26.1 7 2026-09-18 -C11300 InChIKey WPMGNXPRKGXGBO-LKUPTDPYSA-N Marvin 26.1 7 2026-09-18 -C11301 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-18 -C11301 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 -C11301 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 -C11302 SMILE CCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C18H30N3O6S -3 Marvin 26.1 7 2026-09-18 -C11302 InChI InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-3/t13-,14-/m0/s1 C18H30N3O6S -3 Marvin 26.1 7 2026-09-18 -C11302 InChIKey MJWCZWAVSJZQNL-KBPBESRZSA-K Marvin 26.1 7 2026-09-18 -C11303 SMILE CCCCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C20H34N3O6S -3 Marvin 26.1 7 2026-09-18 -C11303 InChI InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-3/t15-,16-/m0/s1 C20H34N3O6S -3 Marvin 26.1 7 2026-09-18 -C11303 InChIKey XAAOGZMKEJNHLW-HOTGVXAUSA-K Marvin 26.1 7 2026-09-18 -C11304 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -C11304 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -C11304 InChIKey HXBAELAEMDXAJM-OTMUHFDOSA-J Marvin 26.1 7 2026-09-18 -C11305 SMILE [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1 C19H15ClN4 0 Marvin 26.1 7 2026-09-18 -C11305 InChI InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 C19H15ClN4 0 Marvin 26.1 7 2026-09-18 -C11305 InChIKey PKDBCJSWQUOKDO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11306 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C20H35N3O4 -2 Marvin 26.1 7 2026-09-18 -C11306 InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/p-2/t16-,17-,18-/m0/s1 C20H35N3O4 -2 Marvin 26.1 7 2026-09-18 -C11306 InChIKey FMYKJLXRRQTBOR-BZSNNMDCSA-L Marvin 26.1 7 2026-09-18 -C11307 SMILE O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H40ClNO 0 Marvin 26.1 7 2026-09-18 -C11307 InChI InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1 C21H40ClNO 0 Marvin 26.1 7 2026-09-18 -C11307 InChIKey NFCRBQADEGXVDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11308 SMILE CC(C)C[C@H](N=C([O-])[C@@H](NC([O-])=[NH+][C@@H](Cc1ccccc1)C([O-])=O)C1CCNC(=[NH2+])N1)C([O-])=N[C@@H](Cc1ccccc1)C=O C31H39N7O6 -2 Marvin 26.1 7 2026-09-18 -C11308 InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/p-2/t22-,23?,24-,25-,26-/m0/s1 C31H39N7O6 -2 Marvin 26.1 7 2026-09-18 -C11308 InChIKey MRXDGVXSWIXTQL-HYHFHBMOSA-L Marvin 26.1 7 2026-09-18 -C11309 SMILE CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C([O-])=O C29H36N3O6 -1 Marvin 26.1 7 2026-09-18 -C11309 InChI InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/p-1/t15-,16+,17+,18?,22-,27-,29?/m0/s1 C29H36N3O6 -1 Marvin 26.1 7 2026-09-18 -C11309 InChIKey HIYAVKIYRIFSCZ-CVXKHCKVSA-M Marvin 26.1 7 2026-09-18 -C11310 SMILE C[n+]1ccc(cc1)-c1ccccc1 C12H12N 1 Marvin 26.1 7 2026-09-18 -C11310 InChI InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 C12H12N 1 Marvin 26.1 7 2026-09-18 -C11310 InChIKey FMGYKKMPNATWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11311 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O11 0 Marvin 26.1 7 2026-09-18 -C11311 InChI InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 C45H74O11 0 Marvin 26.1 7 2026-09-18 -C11311 InChIKey MNULEGDCPYONBU-WMBHJXFZSA-N Marvin 26.1 7 2026-09-18 -C11312 SMILE CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H72O12 0 Marvin 26.1 7 2026-09-18 -C11312 InChI InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1 C45H72O12 0 Marvin 26.1 7 2026-09-18 -C11312 InChIKey QPRQJOHKNJIMGN-UXAQBZNTSA-N Marvin 26.1 7 2026-09-18 -C11313 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O10 0 Marvin 26.1 7 2026-09-18 -C11313 InChI InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1 C45H74O10 0 Marvin 26.1 7 2026-09-18 -C11313 InChIKey CMMLZMMKTYEOKV-JEKNLLRFSA-N Marvin 26.1 7 2026-09-18 -C11314 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C44H72O11 0 Marvin 26.1 7 2026-09-18 -C11314 InChI InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1 C44H72O11 0 Marvin 26.1 7 2026-09-18 -C11314 InChIKey LVWVMRBMGDJZLM-WXPRFNGZSA-N Marvin 26.1 7 2026-09-18 -C11315 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C([O-])=NCC([O-])=O)C([O-])=O C18H19N6O7S -3 Marvin 26.1 7 2026-09-18 -C11315 InChI InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-3/t12-,13-/m0/s1 C18H19N6O7S -3 Marvin 26.1 7 2026-09-18 -C11315 InChIKey POHHFIIXXRDDJW-STQMWFEESA-K Marvin 26.1 7 2026-09-18 -C11316 SMILE c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20As 1 Marvin 26.1 7 2026-09-18 -C11316 InChI InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20As 1 Marvin 26.1 7 2026-09-18 -C11316 InChIKey PJMJFVQKDBRMIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11318 SMILE C[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=NCC(=O)N(C)[C@@H](Cc1ccccc1)C([O-])=NCCO C26H33N5O6 -2 Marvin 26.1 7 2026-09-18 -C11318 InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/p-2/t17-,21+,22+/m1/s1 C26H33N5O6 -2 Marvin 26.1 7 2026-09-18 -C11318 InChIKey HPZJMUBDEAMBFI-WTNAPCKOSA-L Marvin 26.1 7 2026-09-18 -C11319 SMILE [O-]C(=O)c1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O C7H2N2O7 -2 Marvin 26.1 7 2026-09-18 -C11319 InChI InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/p-2 C7H2N2O7 -2 Marvin 26.1 7 2026-09-18 -C11319 InChIKey LWFUFLREGJMOIZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11320 SMILE [Cl-].[NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11320 InChI InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1 C5H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11320 InChIKey GGTYBZJRPHEQDG-PGMHMLKASA-N Marvin 26.1 7 2026-09-18 -C11321 SMILE C[C@H](CCC([O-])=NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 -C11321 InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p-1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 C32H57N2O7S -1 Marvin 26.1 7 2026-09-18 -C11321 InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-M Marvin 26.1 7 2026-09-18 -C11322 SMILE FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 C8HCl4F3N2 0 Marvin 26.1 7 2026-09-18 -C11322 InChI InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17) C8HCl4F3N2 0 Marvin 26.1 7 2026-09-18 -C11322 InChIKey QLKDMIUEWFNEPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11323 SMILE Oc1cc(cc2cc(cc(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C10H6O8S2 -2 Marvin 26.1 7 2026-09-18 -C11323 InChI InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2 C10H6O8S2 -2 Marvin 26.1 7 2026-09-18 -C11323 InChIKey HLVXFWDLRHCZEI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11324 SMILE CC(C)=CCc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H16O4 -2 Marvin 26.1 7 2026-09-18 -C11324 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3/p-2 C20H16O4 -2 Marvin 26.1 7 2026-09-18 -C11324 InChIKey SIXNWJHCSFYZBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11325 SMILE CC(C)=CCc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C20H17O4 -1 Marvin 26.1 7 2026-09-18 -C11325 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3/p-1 C20H17O4 -1 Marvin 26.1 7 2026-09-18 -C11325 InChIKey WVBTWALEDCJRKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11326 SMILE [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 -C11326 InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C16H12NO3S -1 Marvin 26.1 7 2026-09-18 -C11326 InChIKey FWEOQOXTVHGIFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11327 SMILE [O-]S(=O)(=O)COc1ccccn1 C6H6NO4S -1 Marvin 26.1 7 2026-09-18 -C11327 InChI InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/p-1 C6H6NO4S -1 Marvin 26.1 7 2026-09-18 -C11327 InChIKey ABQCCSJVPWLMPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11328 SMILE CCCCC(N=C([O-])C(CC(C)C)N=C([O-])[C@@H]([NH3+])CC(C)C)C([O-])=O C18H33N3O4 -2 Marvin 26.1 7 2026-09-18 -C11328 InChI InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/p-2/t13-,14?,15?/m0/s1 C18H33N3O4 -2 Marvin 26.1 7 2026-09-18 -C11328 InChIKey YBCFQECBCPDLII-NFOMZHRRSA-L Marvin 26.1 7 2026-09-18 -C11329 SMILE COC(=O)[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C(C)[O-] C12H18N3O5 -3 Marvin 26.1 7 2026-09-18 -C11329 InChI InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/p-3/t6-,7-,8-/m0/s1 C12H18N3O5 -3 Marvin 26.1 7 2026-09-18 -C11329 InChIKey FKSWBCPVKXRWMC-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 -C11330 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=O C23H32N3O6 -3 Marvin 26.1 7 2026-09-18 -C11330 InChI InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/p-3 C23H32N3O6 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-2 C14H24N2O4 -2 Marvin 26.1 7 2026-09-18 -C11333 InChIKey SQGBTKIDTKOYMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11334 SMILE [O-]S([O-])(=O)=O.C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O11S 3 Marvin 26.1 7 2026-09-18 -C11335 SMILE [Cl-].C[N+](C)(C)C C4H12ClN 0 Marvin 26.1 7 2026-09-18 -C11335 InChI InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1 C4H12ClN 0 Marvin 26.1 7 2026-09-18 -C11335 InChIKey OKIZCWYLBDKLSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11336 SMILE O.[Hg+].[CH2]C(CN=C(O)c1ccccc1OCC([O-])=O)OC C13H17HgNO6 0 Marvin 26.1 7 2026-09-18 -C11336 InChI InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1 C13H17HgNO6 0 Marvin 26.1 7 2026-09-18 -C11336 InChIKey HQRSUIDICNOLPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11337 SMILE [Cl-].C1CN2CC([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 -C11337 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H C11H13ClN2S 0 Marvin 26.1 7 2026-09-18 -C11337 InChIKey LAZPBGZRMVRFKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11338 SMILE CC(=O)O[C@H]1CC2CCC1(C)C2(C)C C12H20O2 0 Marvin 26.1 7 2026-09-18 -C11338 InChI InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 C12H20O2 0 Marvin 26.1 7 2026-09-18 -C11338 InChIKey KGEKLUUHTZCSIP-YZRBJQDESA-N Marvin 26.1 7 2026-09-18 -C11339 SMILE CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(N=C(O)c2cccc([NH+]=C[O-])c2O)C(C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -C11339 InChI InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -C11339 InChIKey UIFFUZWRFRDZJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11340 SMILE O.O.O.[K+].[K+].[Sb+3].[Sb+3].OC(C(O)C([O-])=O)C([O-])=O.OC(C(O)C([O-])=O)C([O-])=O C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-18 -C11340 InChI InChI=1S/2C4H6O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;3*1H2;;/q;;2*+1;;;;2*+3/p-4 C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-18 -C11340 InChIKey IPIBSWVIGQWFFG-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C11341 SMILE CC([O-])=NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 C21H18NO3 -1 Marvin 26.1 7 2026-09-18 -C11341 InChI InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/p-1 C21H18NO3 -1 Marvin 26.1 7 2026-09-18 -C11341 InChIKey BBXRRTJNJCPGBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11342 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C13H10NO5 -1 Marvin 26.1 7 2026-09-18 -C11342 InChI InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1 C13H10NO5 -1 Marvin 26.1 7 2026-09-18 -C11342 InChIKey KYGZCKSPAKDVKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11343 SMILE OC(=N[O-])c1ccccc1O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C11343 InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C11343 InChIKey HBROZNQEVUILML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11344 SMILE COC(C)(C)C C5H12O 0 Marvin 26.1 7 2026-09-18 -C11344 InChI InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 C5H12O 0 Marvin 26.1 7 2026-09-18 -C11344 InChIKey BZLVMXJERCGZMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11345 SMILE [NH3+]C(Cc1nc[nH]n1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-18 -C11345 InChI InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9) C5H8N4O2 0 Marvin 26.1 7 2026-09-18 -C11345 InChIKey CAPORZWUTKSILW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11346 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-18 -C11346 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-18 -C11346 InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-M Marvin 26.1 7 2026-09-18 -C11347 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -C11347 InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -C11347 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C11348 SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C11348 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C11348 InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C11350 SMILE C[C@H]1CC=C(C)[C@H](\C=C\C(C)=O)C1(C)C C14H22O 0 Marvin 26.1 7 2026-09-18 -C11350 InChI InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1 C14H22O 0 Marvin 26.1 7 2026-09-18 -C11350 InChIKey JZQOJFLIJNRDHK-SXDPYWSBSA-N Marvin 26.1 7 2026-09-18 -C11351 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP([O-])([O-])=O C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 -C11351 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-18 -C11351 InChIKey YFFQDNQRUIYSNO-FUHDGFEASA-N Marvin 26.1 7 2026-09-18 -C11352 SMILE ClC1C=CC=CC1Cl C6H6Cl2 0 Marvin 26.1 7 2026-09-18 -C11352 InChI InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H C6H6Cl2 0 Marvin 26.1 7 2026-09-18 -C11352 InChIKey JUIXSAKXHQVSIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11353 SMILE O\C(C([O-])=O)=C(\Cl)C=C C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -C11353 InChI InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/p-1/b4-3+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -C11353 InChIKey XZOBUTBZRFDQBU-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -C11354 SMILE C\C=C/C=C(/O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 -C11354 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4+ C6H7O3 -1 Marvin 26.1 7 2026-09-18 -C11354 InChIKey VPGPQVKJUYKKNN-AWYLAFAOSA-M Marvin 26.1 7 2026-09-18 -C11355 SMILE [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -C11355 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -C11355 InChIKey OIUJHGOLFKDBSU-HTQZYQBOSA-M Marvin 26.1 7 2026-09-18 -C11356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C11356 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C11356 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 -C11357 SMILE C1CC[C@H]([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -C11357 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -C11357 InChIKey MTXSIJUGVMTTMU-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -C11358 SMILE O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1 C13H26N2O 2 Marvin 26.1 7 2026-09-18 -C11358 InChI InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1 C13H26N2O 2 Marvin 26.1 7 2026-09-18 -C11358 InChIKey JFMCQBGTUJUOAB-VXGBXAGGSA-P Marvin 26.1 7 2026-09-18 -C11359 SMILE C[NH+]1CCC[C@H]1CC(C)=O C8H16NO 1 Marvin 26.1 7 2026-09-18 -C11359 InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 -C11359 InChIKey ADKXZIOQKHHDNQ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -C11360 SMILE C1C[NH2+][C@H](C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-18 -C11360 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1 C9H13N2 1 Marvin 26.1 7 2026-09-18 -C11360 InChIKey MYKUKUCHPMASKF-SECBINFHSA-O Marvin 26.1 7 2026-09-18 -C11361 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(N=C(C)[O-])C([O-])=O)[C@@H](O)CCCC([O-])=O C25H36NO6S -3 Marvin 26.1 7 2026-09-18 -C11361 InChI InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/p-3/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1 C25H36NO6S -3 Marvin 26.1 7 2026-09-18 -C11361 InChIKey BGGYAYMMFYBWEX-PJEAHERNSA-K Marvin 26.1 7 2026-09-18 -C11362 SMILE CC(C)C[C@H]([NH+]=C([O-])N1CCCCCC1)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C35H41N6O5 -3 Marvin 26.1 7 2026-09-18 -C11362 InChI InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/p-3/t29-,30+,31+/m0/s1 C35H41N6O5 -3 Marvin 26.1 7 2026-09-18 -C11362 InChIKey ZBJNAHVLKNFOPP-OJDZSJEKSA-K Marvin 26.1 7 2026-09-18 -C11363 SMILE Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)c(c1)S([O-])(=O)=O C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-18 -C11363 InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-18 -C11363 InChIKey OHTXTCNTQJFRIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11365 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H40N4O7 0 Marvin 26.1 7 2026-09-18 -C11365 InChI InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/t33-/m0/s1 C33H40N4O7 0 Marvin 26.1 7 2026-09-18 -C11365 InChIKey DCYPPLWVDXGNOW-XIFFEERXSA-N Marvin 26.1 7 2026-09-18 -C11366 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(O)cc12 C22H21N2O6 -1 Marvin 26.1 7 2026-09-18 -C11366 InChI InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1 C22H21N2O6 -1 Marvin 26.1 7 2026-09-18 -C11366 InChIKey IRKZFHZUIBLGKU-QFIPXVFZSA-M Marvin 26.1 7 2026-09-18 -C11367 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)[C@@H]1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -C11367 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20+,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-18 -C11367 InChIKey HXBAELAEMDXAJM-YBEJBUJJSA-J Marvin 26.1 7 2026-09-18 -C11368 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C19H22FN3O3 0 Marvin 26.1 7 2026-09-18 -C11368 InChI InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O3 0 Marvin 26.1 7 2026-09-18 -C11368 InChIKey AIJTTZAVMXIJGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11369 SMILE Cc1ccc(N(CC([O-])=O)CC([O-])=O)c(OCCOc2cc(ccc2N(CC([O-])=O)CC([O-])=O)C2=C3C=C(Cl)C(=O)C=C3Oc3cc([O-])c(Cl)cc23)c1 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-18 -C11369 InChI InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-5 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-18 -C11369 InChIKey OZLGRUXZXMRXGP-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C11370 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN1C(=O)C=CC1=O)C([O-])=NCC([O-])=O)C([O-])=O C16H19N4O8S -3 Marvin 26.1 7 2026-09-18 -C11370 InChI InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-3/t9-,10-/m0/s1 C16H19N4O8S -3 Marvin 26.1 7 2026-09-18 -C11370 InChIKey VQDKPBCISILESC-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 -C11371 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C([O-])=O C20H21O3 -1 Marvin 26.1 7 2026-09-18 -C11371 InChI InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/p-1 C20H21O3 -1 Marvin 26.1 7 2026-09-18 -C11371 InChIKey XJGBDJOMWKAZJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11372 SMILE CN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C21H20N4O6S -2 Marvin 26.1 7 2026-09-18 -C11372 InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/t15-/m0/s1 C21H20N4O6S -2 Marvin 26.1 7 2026-09-18 -C11372 InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-L Marvin 26.1 7 2026-09-18 -C11373 SMILE [O-]C(=O)CN1C[C@H](SC[C@H]([NH2+][C@@H](CCc2ccccc2)C([O-])=O)C1=O)c1cccs1 C21H23N2O5S2 -1 Marvin 26.1 7 2026-09-18 -C11373 InChI 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InChI InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1 C14H10O 0 Marvin 26.1 7 2026-09-18 -C11431 InChIKey ALTXUIJFJAHUPS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-18 -C11432 SMILE Oc1cccc2c1ccc1ccccc21 C14H10O 0 Marvin 26.1 7 2026-09-18 -C11432 InChI InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H C14H10O 0 Marvin 26.1 7 2026-09-18 -C11432 InChIKey GTBXZWADMKOZQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11433 SMILE COc1cccc2c1ccc1ccccc21 C15H12O 0 Marvin 26.1 7 2026-09-18 -C11433 InChI InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3 C15H12O 0 Marvin 26.1 7 2026-09-18 -C11433 InChIKey ONMKCYMMGBIVPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11434 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 -C11434 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 -C11434 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -C11435 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C11435 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C11435 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 -C11436 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -C11436 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -C11436 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 -C11437 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -C11437 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -C11437 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-18 -C11438 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 -C11438 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35?,36?,38?,41?,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 -C11438 InChIKey DGGZCXUXASNDAC-VXNBTGQKSA-P Marvin 26.1 7 2026-09-18 -C11439 SMILE CSCCC(NC=O)C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C12H16N4O6S -1 Marvin 26.1 7 2026-09-18 -C11440 SMILE CSCCC([NH3+])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C11H17N4O5S 0 Marvin 26.1 7 2026-09-18 -C11441 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-18 -C11441 InChI InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/p+2/b23-9+/t29-,32-,33+,36?,37?,38?,41?,43+/m0/s1 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-18 -C11441 InChIKey WNILXTVROMRWPH-YJESNTBUSA-P Marvin 26.1 7 2026-09-18 -C11442 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-18 -C11442 InChI InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+2/t28-,31-,34?,35?,37?,38+,41?,43+/m0/s1 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-18 -C11442 InChIKey SAWXMTQYIIZWNU-SLEFKVGVSA-P Marvin 26.1 7 2026-09-18 -C11443 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-18 -C11443 InChI InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/p+2/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-18 -C11443 InChIKey BOJUNPZGRNCNTI-JJYLQHECSA-P Marvin 26.1 7 2026-09-18 -C11445 SMILE C1OC1\C1=C\C#CC2OC22C=CC=C2C#C1 C14H8O2 0 Marvin 26.1 7 2026-09-18 -C11445 InChI InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+ C14H8O2 0 Marvin 26.1 7 2026-09-18 -C11445 InChIKey UHODKFMUYXVQJH-XCVCLJGOSA-N Marvin 26.1 7 2026-09-18 -C11446 SMILE OC[C@H](O)C1=C/C#C[C@@H]2O[C@@]22C=CC=C2C#C\1 C14H10O3 0 Marvin 26.1 7 2026-09-18 -C11446 InChI InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1 C14H10O3 0 Marvin 26.1 7 2026-09-18 -C11446 InChIKey VMDQGDOIIPCVIS-QNPGQJGNSA-N Marvin 26.1 7 2026-09-18 -C11447 SMILE C[NH+](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)OC1(C)C C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11447 InChI InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/p-2/t10-,11+,12+,13-,14+,15-,17+/m0/s1 C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11447 InChIKey DDUMLXJZKNWOPY-PBMWHTRASA-L Marvin 26.1 7 2026-09-18 -C11448 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-18 -C11448 InChI InChI=1S/C32H43N8O20P3S/c1-15-28(44)39-21-17(9-16(54-4)10-18(21)57-15)31(46)64-8-7-34-20(41)5-6-35-29(45)25(43)32(2,3)12-56-63(52,53)60-62(50,51)55-11-19-24(59-61(47,48)49)23(42)30(58-19)40-14-38-22-26(33)36-13-37-27(22)40/h9-10,13-14,19,23-25,30,42-43H,1,5-8,11-12H2,2-4H3,(H,34,41)(H,35,45)(H,39,44)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,23-,24-,25+,30-/m1/s1 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-18 -C11448 InChIKey TWUWGOHYNMKFRS-QLBVCIFUSA-I Marvin 26.1 7 2026-09-18 -C11449 SMILE [NH3+][C@@H](CC(=O)S[*])c1cc(O)c(O)c(Cl)c1 C9H10ClNO3S 1 Marvin 26.1 7 2026-09-18 -C11453 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -C11453 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -C11453 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -C11455 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -C11455 InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -C11455 InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 -C11456 SMILE CC(C([O-])=O)C1=CC=C[C@H](O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C11456 InChI InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/p-1/t5?,7-,8+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C11456 InChIKey VVVNXNZZTJUXDV-AKHXFSBVSA-M Marvin 26.1 7 2026-09-18 -C11457 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -C11457 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -C11457 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11458 SMILE C\C=C\C(=O)C[N+](C)(C)C C8H16NO 1 Marvin 26.1 7 2026-09-18 -C11458 InChI InChI=1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+ C8H16NO 1 Marvin 26.1 7 2026-09-18 -C11458 InChIKey LPHLEOXDGOXACA-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -C11459 SMILE CCCC(=O)C[N+](C)(C)C C8H18NO 1 Marvin 26.1 7 2026-09-18 -C11459 InChI InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C11459 InChIKey NFIMAPQYTHEQEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11460 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11460 InChI InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,15+/m0/s1 C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11460 InChIKey BZFIQNRMGGOSLJ-XGBCXMNYSA-K Marvin 26.1 7 2026-09-18 -C11461 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@@H]([NH3+])[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11461 InChI InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t8-,9+,10+,11-,12+,13-,15+/m0/s1 C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11461 InChIKey AWPOZYVMSZJRAL-JPIQNSJLSA-L Marvin 26.1 7 2026-09-18 -C11462 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C19H23N6O10P 0 Marvin 26.1 7 2026-09-18 -C11462 InChI InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/t9-,12+,14+,15+,18+/m0/s1 C19H23N6O10P 0 Marvin 26.1 7 2026-09-18 -C11462 InChIKey AFIFLOMGXNKHJX-YBGGAFRISA-N Marvin 26.1 7 2026-09-18 -C11465 SMILE Nc1c(O)cc(O)cc1C([O-])=O C7H6NO4 -1 Marvin 26.1 7 2026-09-18 -C11465 InChI InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/p-1 C7H6NO4 -1 Marvin 26.1 7 2026-09-18 -C11465 InChIKey FNJVIEZDTMREOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11466 SMILE COc1cc(O)c(N)c(c1)C([O-])=O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C11466 InChI InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -C11466 InChIKey NTAPPSMRVZNEPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11467 SMILE COc1cc(O)c(NC(=O)C(C)=O)c(c1)C([O-])=O C11H10NO6 -1 Marvin 26.1 7 2026-09-18 -C11467 InChI InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/p-1 C11H10NO6 -1 Marvin 26.1 7 2026-09-18 -C11467 InChIKey WSFRCMOAOXFXOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11468 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C([O-])=O C11H8NO5 -1 Marvin 26.1 7 2026-09-18 -C11468 InChI InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/p-1 C11H8NO5 -1 Marvin 26.1 7 2026-09-18 -C11468 InChIKey INZXOXPPCUXFBP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11469 SMILE CC[NH2+]C1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(C)OC1O[C@H]1C#C\C=C/C#C[C@]2(O)CC(=O)C(N=C([O-])OC)=C1\C2=C/CSSSC C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-18 -C11469 InChI InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26?,27?,28?,30?,31?,33-,34?,35?,36?,40?,42?,43?,44?,47?,48?,50?,52?,53?,55-/m0/s1 C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-18 -C11469 InChIKey HXCHCVDVKSCDHU-QASIUONNSA-N Marvin 26.1 7 2026-09-18 -C11471 SMILE COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3Nc1c2cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12)C([O-])=O C30H18NO9 -1 Marvin 26.1 7 2026-09-18 -C11471 InChI InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/p-1/b4-3-/t12-,13-,18?,29-,30+/m0/s1 C30H18NO9 -1 Marvin 26.1 7 2026-09-18 -C11471 InChIKey AFMYMMXSQGUCBK-CWSCUYGGSA-M Marvin 26.1 7 2026-09-18 -C11472 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C11472 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C11472 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 -C11473 SMILE 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InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 -C11503 InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11504 SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 -C11504 InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 -C11504 InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11505 SMILE CC=C C3H6 0 Marvin 26.1 7 2026-09-18 -C11505 InChI InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 C3H6 0 Marvin 26.1 7 2026-09-18 -C11505 InChIKey QQONPFPTGQHPMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11506 SMILE C[C@@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 -C11506 InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 -C11506 InChIKey GOOHAUXETOMSMM-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -C11507 SMILE C[C@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 -C11507 InChI 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Marvin 26.1 7 2026-09-18 -C11516 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -C11516 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -C11516 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-18 -C11519 SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-18 -C11519 InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-18 -C11519 InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11520 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 -C11520 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 -C11520 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11521 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -C11521 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -C11521 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 -C11522 SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-18 -C11522 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -C11522 InChIKey RSMKYRDCCSNYFM-TXTDMRFKSA-N Marvin 26.1 7 2026-09-18 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UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-18 -C11527 SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C11527 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -C11527 InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11529 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 -C11531 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10 0 Marvin 26.1 7 2026-09-18 -C11535 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -C11535 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -C11535 InChIKey QYNRIDLOTGRNML-IGQSMMPPSA-N Marvin 26.1 7 2026-09-18 -C11536 SMILE [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-18 -C11536 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 -C11536 InChIKey CABHHUMGNFUZCZ-REOHCLBHSA-J Marvin 26.1 7 2026-09-18 -C11537 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C11537 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C11537 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -C11538 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -C11538 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -C11538 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -C11539 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11539 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11539 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 -C11540 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11540 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11540 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-18 -C11541 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)N=C(\C=C6/N=C(C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11541 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26,49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-17?,30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1 C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C11541 InChIKey QBMSBXKEDANNJW-SFMCHCFXSA-H Marvin 26.1 7 2026-09-18 -C11542 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -C11542 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -C11542 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 -C11543 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 -C11543 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 -C11543 InChIKey FZRXVWLUOHYRDR-RDKWKEIWSA-G Marvin 26.1 7 2026-09-18 -C11544 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -C11544 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -C11544 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 -C11545 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -C11545 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -C11545 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-18 -C11546 SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 -C11546 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 -C11546 InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-18 -C11547 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(CCCCCCC[*])OC([*])=O)[C@H]2NC(=O)CC(CCCCCCC[*])OC([*])=O)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C54H87N2O25P2 -4 Marvin 26.1 7 2026-09-18 -C11548 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(O)CCCCCCC[*])[C@H]2NC(=O)CC(O)CCCCCCC[*])[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C52H89N2O23P2 -4 Marvin 26.1 7 2026-09-18 -C11554 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -C11555 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C11555 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -C11555 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-18 -C11556 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -C11557 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -C11560 SMILE Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)n1 C20H21N3O 0 Marvin 26.1 7 2026-09-18 -C11560 InChI InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3 C20H21N3O 0 Marvin 26.1 7 2026-09-18 -C11560 InChIKey OMHHJCAKLOMROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11561 SMILE Cc1cc(OCC([O-])=[NH+]c2ccc3nn(nc3c2)-c2ccccc2)cc(C)c1Cl C22H19ClN4O2 0 Marvin 26.1 7 2026-09-18 -C11561 InChI InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28) C22H19ClN4O2 0 Marvin 26.1 7 2026-09-18 -C11561 InChIKey SPTYBDFZJXCPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11562 SMILE Cc1ccc2c(C)nc(NC(=[NH2+])N=C([O-])Cc3ccc(Cl)cc3)nc2c1 C19H18ClN5O 0 Marvin 26.1 7 2026-09-18 -C11562 InChI InChI=1S/C19H18ClN5O/c1-11-3-8-15-12(2)22-19(23-16(15)9-11)25-18(21)24-17(26)10-13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26) C19H18ClN5O 0 Marvin 26.1 7 2026-09-18 -C11562 InChIKey INZNPXHWACTNAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11563 SMILE COc1cc2cnc3n(nc(Cc4ccccc4)c3c2cc1OC)-c1ccccc1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -C11563 InChI InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -C11563 InChIKey PEWFNMCLKSQIOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11564 SMILE Cc1ccc(OCC([O-])=[NH+]c2ccc(O)c(c2)-c2nc3ccccc3o2)cc1 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 -C11564 InChI InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26) C22H18N2O4 0 Marvin 26.1 7 2026-09-18 -C11564 InChIKey HPLQXQMAOFYMSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11565 SMILE C=CCn1c2ccccc2n2cc(nc12)-c1ccccc1 C18H15N3 0 Marvin 26.1 7 2026-09-18 -C11565 InChI InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2 C18H15N3 0 Marvin 26.1 7 2026-09-18 -C11565 InChIKey SSXFTSIOKPEQLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11566 SMILE COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11566 InChI InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -C11566 InChIKey XARXXOJWHQUSIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11567 SMILE Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12 C18H19N3S2 0 Marvin 26.1 7 2026-09-18 -C11567 InChI InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21) C18H19N3S2 0 Marvin 26.1 7 2026-09-18 -C11567 InChIKey SGJOGZCAZRQAMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11568 SMILE CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12 C22H17N3O2 0 Marvin 26.1 7 2026-09-18 -C11568 InChI InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3 C22H17N3O2 0 Marvin 26.1 7 2026-09-18 -C11568 InChIKey AKCPGFVZRKPWCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11569 SMILE Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1 C20H15N3O2 0 Marvin 26.1 7 2026-09-18 -C11569 InChI InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H C20H15N3O2 0 Marvin 26.1 7 2026-09-18 -C11569 InChIKey ZSVXKCSZMLMPBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11570 SMILE Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl C13H9ClN2OS 0 Marvin 26.1 7 2026-09-18 -C11570 InChI InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3 C13H9ClN2OS 0 Marvin 26.1 7 2026-09-18 -C11570 InChIKey YYYQPKTVZBOSKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11571 SMILE Cc1ccc(cc1)-c1cn2c3CCCCc3sc2n1 C16H16N2S 0 Marvin 26.1 7 2026-09-18 -C11571 InChI InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3 C16H16N2S 0 Marvin 26.1 7 2026-09-18 -C11571 InChIKey IMUKUMUNZJILCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11572 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC([*])=O)C(=O)N[*] C21H32N5O13 0 Marvin 26.1 7 2026-09-18 -C11573 SMILE CC(C)=CCc1c([O-])c(CC=C(C)C)c2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-18 -C11573 InChI InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3/p-2 C25H24O4 -2 Marvin 26.1 7 2026-09-18 -C11573 InChIKey RGGJEENSFLRVRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11574 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-18 -C11574 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/p-2/b17-12+ C25H24O4 -2 Marvin 26.1 7 2026-09-18 -C11574 InChIKey ZGOCQRKXVIGZMZ-SFQUDFHCSA-L Marvin 26.1 7 2026-09-18 -C11575 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C25H25O4 -1 Marvin 26.1 7 2026-09-18 -C11575 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/p-1/b17-12+ C25H25O4 -1 Marvin 26.1 7 2026-09-18 -C11575 InChIKey LUWBCNVXYBOLTM-SFQUDFHCSA-M Marvin 26.1 7 2026-09-18 -C11576 SMILE CC(C)=CCc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccccc1 C20H16O5 -2 Marvin 26.1 7 2026-09-18 -C11576 InChI InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3/p-2 C20H16O5 -2 Marvin 26.1 7 2026-09-18 -C11576 InChIKey DLUFCWQGHRQRMG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11577 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -C11577 InChI InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -C11577 InChIKey LYISDADPVOHJBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11578 SMILE COC1=C(Oc2c(CC=C(C)C)c([O-])cc(O)c2C1=O)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 -C11578 InChI InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 -C11578 InChIKey OYPUUKBKGMMPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11579 SMILE COC1=C(Oc2c(C1=O)c(O)cc([O-])c2C(C)(C)C=C)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 -C11579 InChI InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-18 -C11579 InChIKey AFLRJCXCYQMRGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11580 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])c(c2O1)C(C)(C)C=C C21H19O6 -1 Marvin 26.1 7 2026-09-18 -C11580 InChI InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 -C11580 InChIKey ZETKATWNOCCPNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11581 SMILE CC(C)(C=C)c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccccc1 C20H17O5 -1 Marvin 26.1 7 2026-09-18 -C11581 InChI InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3/p-1 C20H17O5 -1 Marvin 26.1 7 2026-09-18 -C11581 InChIKey VEXSVXVQCSMKRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11582 SMILE [Cl-].NNc1ccccc1Cl C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-18 -C11582 InChI InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H/p-1 C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-18 -C11582 InChIKey ADODRSVGNHNKAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11583 SMILE [NH3+]C(CCC([O-])=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C([O-])=NCC([O-])=O)C([O-])=O C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-18 -C11583 InChI InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/p-3 C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-18 -C11583 InChIKey CXEDBYAXQXFDHD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11584 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-18 -C11584 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-18 -C11584 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 -C11585 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-18 -C11585 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-18 -C11585 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11586 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cccc3ccccc23)O[C@@H]([C@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-18 -C11586 InChI InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -C11586 InChIKey KEQWBZWOGRCILF-JHZZJYKESA-M Marvin 26.1 7 2026-09-18 -C11587 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])C(C)C C31H38N6O7 -4 Marvin 26.1 7 2026-09-18 -C11587 InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/p-4/t21-,22+,23+,24-,26+/m0/s1 C31H38N6O7 -4 Marvin 26.1 7 2026-09-18 -C11587 InChIKey VYCMAAOURFJIHD-PJNXIOHISA-J Marvin 26.1 7 2026-09-18 -C11588 SMILE O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C11588 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -C11588 InChIKey RKDFGWAXBBGKMR-IONNQARKSA-M Marvin 26.1 7 2026-09-18 -C11589 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1cccs1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-18 -C11589 InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/p-4/t21-,22+,23+,24-,27+/m0/s1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-18 -C11589 InChIKey KXUDUVUGZWJNHV-QEXRHJMMSA-J Marvin 26.1 7 2026-09-18 -C11590 SMILE CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C C45H57N3O9 0 Marvin 26.1 7 2026-09-18 -C11590 InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 C45H57N3O9 0 Marvin 26.1 7 2026-09-18 -C11590 InChIKey GYSCAQFHASJXRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11591 SMILE [O-]S(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-18 -C11591 InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/p-2/b2-1+ C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-18 -C11591 InChIKey YSCNMFDFYJUPEF-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -C11592 SMILE CCOC(=O)OC(=O)OCC C6H10O5 0 Marvin 26.1 7 2026-09-18 -C11592 InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 C6H10O5 0 Marvin 26.1 7 2026-09-18 -C11592 InChIKey FFYPMLJYZAEMQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11593 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O)c(C)c2Cc1cccnc1 C16H18N3OS 1 Marvin 26.1 7 2026-09-18 -C11593 InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)/p+1 C16H18N3OS 1 Marvin 26.1 7 2026-09-18 -C11593 InChIKey IONAQTGMWFXHIX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11594 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 -C11594 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-18 -C11594 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11595 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 -C11595 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-18 -C11595 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-18 -C11596 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C21H27N3O5S -4 Marvin 26.1 7 2026-09-18 -C11596 InChI InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-4/t16-,17-,18-/m0/s1 C21H27N3O5S -4 Marvin 26.1 7 2026-09-18 -C11596 InChIKey PRQROPMIIGLWRP-BZSNNMDCSA-J Marvin 26.1 7 2026-09-18 -C11597 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-18 -C11597 InChI InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-18 -C11597 InChIKey XFRNDEMKHRYQIZ-NWHISXNDSA-N Marvin 26.1 7 2026-09-18 -C11598 SMILE [Cl-].NO ClH3NO -1 Marvin 26.1 7 2026-09-18 -C11598 InChI InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2/p-1 ClH3NO -1 Marvin 26.1 7 2026-09-18 -C11598 InChIKey WTDHULULXKLSOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11599 SMILE COC(=O)c1ccccc1C1=C2C=CC(=N)C=C2Oc2cc(ccc12)[NH+]=C([O-])c1ccc(N=[N+]=[N-])c([125I])c1O C28H18IN5O5 0 Marvin 26.1 7 2026-09-18 -C11599 InChI InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/i29-2 C28H18IN5O5 0 Marvin 26.1 7 2026-09-18 -C11599 InChIKey WFZQGPPPBBWCIP-FRTDBYGKSA-N Marvin 26.1 7 2026-09-18 -C11600 SMILE CC[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2c(cccc12)[NH+]=C([O-])c1cc([125I])c(cc1O)N=[N+]=[N-] C26H28IN6O3 1 Marvin 26.1 7 2026-09-18 -C11600 InChI InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/p+1/t14?,15?,22-,25+/m0/s1/i27-2 C26H28IN6O3 1 Marvin 26.1 7 2026-09-18 -C11600 InChIKey VWFWJPJMAFRNET-FLWCKZQTSA-O Marvin 26.1 7 2026-09-18 -C11601 SMILE [O-][Cl+3]([O-])([O-])[O-].CCN1C(Sc2ccccc12)=CC=CC=C1C=CC(C=C1)=[N+](C)C C21H23ClN2O4S 0 Marvin 26.1 7 2026-09-18 -C11601 InChI InChI=1S/C21H23N2S.ClO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;/q+1;-1 C21H23ClN2O4S 0 Marvin 26.1 7 2026-09-18 -C11601 InChIKey WWCRHACMNWJBPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11602 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccccc1)C([O-])=[NH+]c1ccc2ccccc2c1 C25H31N6O2 1 Marvin 26.1 7 2026-09-18 -C11602 InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/p+1/t21-,22-/m0/s1 C25H31N6O2 1 Marvin 26.1 7 2026-09-18 -C11602 InChIKey ZNHUFUZDUQRKBB-VXKWHMMOSA-O Marvin 26.1 7 2026-09-18 -C11603 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN(CCCl)c1ccc(CC([NH3+])C([O-])=O)cc1)C([O-])=NCC([O-])=O)C([O-])=O C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-18 -C11603 InChI InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/p-3/t16-,17?,18-/m0/s1 C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-18 -C11603 InChIKey FVSFUWLXGAPZDK-RGBJRUIASA-K Marvin 26.1 7 2026-09-18 -C11604 SMILE CC(C)C[C@H](N=C([O-])OC(C)(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCNC(N)=[NH2+])C=O C23H42N6O5 -2 Marvin 26.1 7 2026-09-18 -C11604 InChI InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p-2/t16?,17?,18-/m0/s1 C23H42N6O5 -2 Marvin 26.1 7 2026-09-18 -C11604 InChIKey DBKWAMISRGINGJ-ABHNRTSZSA-L Marvin 26.1 7 2026-09-18 -C11605 SMILE CC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C11H9N3O7S -2 Marvin 26.1 7 2026-09-18 -C11605 InChI InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/p-2/t8-/m0/s1 C11H9N3O7S -2 Marvin 26.1 7 2026-09-18 -C11605 InChIKey DKCMLZRPNSABAR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 -C11606 SMILE CCCCC(N=C([O-])C(Cc1ccccc1)N=C(C)O)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(Cc1ccccc1)C([O-])=N C32H43N8O5 -3 Marvin 26.1 7 2026-09-18 -C11606 InChI InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/p-3 C32H43N8O5 -3 Marvin 26.1 7 2026-09-18 -C11606 InChIKey GPNWSJNNYYTLLQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11607 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C41H63N7O8 -6 Marvin 26.1 7 2026-09-18 -C11607 InChI InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/p-6 C41H63N7O8 -6 Marvin 26.1 7 2026-09-18 -C11607 InChIKey PKAUOYHYQUVDTL-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C11608 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H29O9 -1 Marvin 26.1 7 2026-09-18 -C11608 InChI InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/p-1/t18?,19-,20-,21+,22-,24-/m0/s1 C26H29O9 -1 Marvin 26.1 7 2026-09-18 -C11608 InChIKey JGFJGYHYYUXOAR-OWOUXODFSA-M Marvin 26.1 7 2026-09-18 -C11609 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-18 -C11609 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-18 -C11609 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-18 -C11610 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])C[C@H](O)[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@@H](N=C([O-])C(C)C)C(C)C)C(C)C)[C@@H](O)CC([O-])=O C33H55N5O9 -6 Marvin 26.1 7 2026-09-18 -C11610 InChI InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/p-6/t21-,22-,23-,24-,25-,28-,29-/m0/s1 C33H55N5O9 -6 Marvin 26.1 7 2026-09-18 -C11610 InChIKey QNPQJKICJQEMBY-DAOOESDTSA-H Marvin 26.1 7 2026-09-18 -C11611 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 -C11611 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 -C11611 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 -C11612 SMILE CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)CCCCC(C)C[*])[C@@H](C)O C55H100N16O13 5 Marvin 26.1 7 2026-09-18 -C11615 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 -C11615 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 -C11615 InChIKey YGXCETJZBDTKRY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11616 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 -C11616 InChI InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 -C11616 InChIKey PCOXSOQWQVRJCH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11617 SMILE CC1OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)N=C([O-])C1N=C([O-])c1ncccc1O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 -C11617 InChI InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-18 -C11617 InChIKey BYRKDHSWMQLYJB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C11618 SMILE [Cl-].[Cl-].COc1ccc(C[C@H]([NH3+])C([O-])=NC2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-18 -C11618 InChI InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/p-2/t14-,15+,16?,18+,22+;;/m0../s1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-18 -C11618 InChIKey MKSVFGKWZLUTTO-USYAMCSGSA-L Marvin 26.1 7 2026-09-18 -C11619 SMILE [Cl-].[Cl-].CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-18 -C11619 InChI InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/p-1/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-18 -C11619 InChIKey FOGDPGQSHLLYIK-XYQGXRRISA-M Marvin 26.1 7 2026-09-18 -C11620 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -C11620 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -C11620 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11621 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1)c1ccccc1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 -C11621 InChI InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 -C11621 InChIKey IRZVHDLBAYNPCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11622 SMILE CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3[o+]c2c1)N(C)C C24H24ClN2O 1 Marvin 26.1 7 2026-09-18 -C11622 InChI InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1 C24H24ClN2O 1 Marvin 26.1 7 2026-09-18 -C11622 InChIKey XUDZMIGAJMGETI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11626 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O13S 0 Marvin 26.1 7 2026-09-18 -C11626 InChI InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H60N4O13S 0 Marvin 26.1 7 2026-09-18 -C11626 InChIKey KDQAABAKXDWYSZ-JKDPCDLQSA-N Marvin 26.1 7 2026-09-18 -C11627 SMILE O.O.O.O.[VH3] H3O4V 0 Marvin 26.1 7 2026-09-18 -C11627 InChI InChI=1S/4H2O.V.3H/h4*1H2;;;; H3O4V 0 Marvin 26.1 7 2026-09-18 -C11627 InChIKey WLKFZIPHAMZKFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11628 SMILE [Cl-].[Cl-].NC(=[NH2+])c1ccc(N)cc1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-18 -C11628 InChI InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H/p-1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-18 -C11628 InChIKey GHEHNICLPWTXJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11629 SMILE CC([O-])=NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC([O-])=O)[C@@H](O)CCCC([O-])=O)C([O-])=O C25H33NO8S -4 Marvin 26.1 7 2026-09-18 -C11629 InChI InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-4/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1 C25H33NO8S -4 Marvin 26.1 7 2026-09-18 -C11629 InChIKey CDLXVLKWNIXANF-KNJAQYGHSA-J Marvin 26.1 7 2026-09-18 -C11630 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -C11630 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -C11630 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 -C11631 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 -C11631 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-18 -C11631 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-18 -C11632 SMILE COC(=O)C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -C11632 InChI 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InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11?,15?,17?,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -C11677 InChIKey QVNXPWJNUKKMHP-SJSDVCPDSA-O Marvin 26.1 7 2026-09-18 -C11678 SMILE COC(=O)C(=C/O)\[C@@H](C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -C11678 InChI InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -C11678 InChIKey ZNZYKNKBJPZETN-WELNAUFTSA-O Marvin 26.1 7 2026-09-18 -C11679 SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11679 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11679 InChIKey ALAYFJAHDKALQW-AXHNFQJDSA-O Marvin 26.1 7 2026-09-18 -C11680 SMILE COC(=O)C1=CO[C@@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11680 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11680 InChIKey BXTHVTLKWJZGAA-ODYMNIRHSA-O Marvin 26.1 7 2026-09-18 -C11681 SMILE COC(=O)C1=CO[C@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11681 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15+,19+/m1/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11681 InChIKey BXTHVTLKWJZGAA-YFROIQMUSA-O Marvin 26.1 7 2026-09-18 -C11682 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -C11682 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -C11682 InChIKey GRTOGORTSDXSFK-DLLGKBFGSA-O Marvin 26.1 7 2026-09-18 -C11683 SMILE COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -C11683 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -C11683 InChIKey GRTOGORTSDXSFK-XIEZEKGWSA-O Marvin 26.1 7 2026-09-18 -C11684 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 -C11684 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-18 -C11684 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-18 -C11685 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -C11685 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -C11685 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11686 SMILE Oc1ncc(N(CCCl)CCCl)c(O)n1 C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C11686 InChI InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15) C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -C11686 InChIKey IDPUKCWIGUEADI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11687 SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-18 -C11687 InChI InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 -C11687 InChIKey NOWKCMXCCJGMRR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11688 SMILE CC(C)C[C@@H]1NC2N(C1=O)c1ccccc1C2(O)C[C@@H]1N=C(O)c2ccccc2N2C(=O)c3ccccc3N=C12 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 -C11688 InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30?,31?/m0/s1 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 -C11688 InChIKey MGMRIOLWEROPJY-FEMCMSFOSA-N Marvin 26.1 7 2026-09-18 -C11689 SMILE CO[C@H](CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 -C11689 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 -C11689 InChIKey LUEYTMPPCOCKBX-KWYHTCOPSA-N Marvin 26.1 7 2026-09-18 -C11690 SMILE Clc1ccc(cn1)[C@H]1CC2CC[C@@H]1[NH2+]2 C11H14ClN2 1 Marvin 26.1 7 2026-09-18 -C11690 InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8?,9-,10+/m1/s1 C11H14ClN2 1 Marvin 26.1 7 2026-09-18 -C11690 InChIKey NLPRAJRHRHZCQQ-XVBQNVSMSA-O Marvin 26.1 7 2026-09-18 -C11691 SMILE COC(=O)[C@@]1(CO)[C@H]2CCN(C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C11691 InChI InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C11691 InChIKey MBXJCHZRHROMQA-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 -C11692 SMILE OCC1(O)[C@H]2OC3(O)OC1C1C(O)NC(=[NH2+])NC1(C2O)[C@@H]3O C11H18N3O8 1 Marvin 26.1 7 2026-09-18 -C11692 InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1 C11H18N3O8 1 Marvin 26.1 7 2026-09-18 -C11692 InChIKey CFMYXEVWODSLAX-UFHSVNPDSA-O Marvin 26.1 7 2026-09-18 -C11694 SMILE [O-]C(=N)C1=CN(c2ccc(F)cc2)c2cc(ccc2C1=O)-c1ccncc1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-18 -C11694 InChI InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)/p-1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-18 -C11694 InChIKey ACBLGRAOCIXXAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11695 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-18 -C11695 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-18 -C11695 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -C11696 SMILE CC(C)[NH2+]CC(O)COc1ccc(cc1)[NH+]=C(C)[O-] C14H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11696 InChI InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1 C14H23N2O3 1 Marvin 26.1 7 2026-09-18 -C11696 InChIKey DURULFYMVIFBIR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11697 SMILE CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C11697 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C11697 InChIKey TVZCRIROJQEVOT-CABCVRRESA-N Marvin 26.1 7 2026-09-18 -C11698 SMILE CCC[NH+](CCC)C1CCc2c(F)ccc(O)c2C1 C16H25FNO 1 Marvin 26.1 7 2026-09-18 -C11698 InChI InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1 C16H25FNO 1 Marvin 26.1 7 2026-09-18 -C11698 InChIKey FNKBVTBXFLSTPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11699 SMILE CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1 C27H26FNO3 0 Marvin 26.1 7 2026-09-18 -C11699 InChI InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1 C27H26FNO3 0 Marvin 26.1 7 2026-09-18 -C11699 InChIKey LJIZUXQINHXGAO-ITWZMISCSA-N Marvin 26.1 7 2026-09-18 -C11700 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-18 -C11700 InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-18 -C11700 InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-18 -C11701 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-18 -C11701 InChI InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-18 -C11701 InChIKey CMGCKUPKNSSPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11702 SMILE [O-]C(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-18 -C11702 InChI InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/p-1 C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-18 -C11702 InChIKey AGHANLSBXUWXTB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11703 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C11703 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H18NO3 1 Marvin 26.1 7 2026-09-18 -C11703 InChIKey JWZZKOKVBUJMES-NSHDSACASA-O Marvin 26.1 7 2026-09-18 -C11704 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-18 -C11704 InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-18 -C11704 InChIKey AJFTZWGGHJXZOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11705 SMILE CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-18 -C11705 InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-18 -C11705 InChIKey JHBIMJKLBUMNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11706 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1 C18H17FO2S 0 Marvin 26.1 7 2026-09-18 -C11706 InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3 C18H17FO2S 0 Marvin 26.1 7 2026-09-18 -C11706 InChIKey GJGZQTGPOKPFES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11707 SMILE CC(C)[NH2+]CC(O)c1ccc2ccccc2c1 C15H20NO 1 Marvin 26.1 7 2026-09-18 -C11707 InChI InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1 C15H20NO 1 Marvin 26.1 7 2026-09-18 -C11707 InChIKey HRSANNODOVBCST-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11708 SMILE CC[NH+]1CCCC1CN=C([O-])c1cc(ccc1OC)S(=O)(=O)CC C17H26N2O4S 0 Marvin 26.1 7 2026-09-18 -C11708 InChI InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) C17H26N2O4S 0 Marvin 26.1 7 2026-09-18 -C11708 InChIKey UNRHXEPDKXPRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11709 SMILE CC[NH+]1CCCC1c1ccc([nH]1)-c1cc(ccc1OC)S(=O)(=O)CC C19H27N2O3S 1 Marvin 26.1 7 2026-09-18 -C11709 InChI InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3/p+1 C19H27N2O3S 1 Marvin 26.1 7 2026-09-18 -C11709 InChIKey PWMDANRQWZFAPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11710 SMILE CN1c2ccccc2C(=N[C@H](N=C(O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 C25H20N4O2 0 Marvin 26.1 7 2026-09-18 -C11710 InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1 C25H20N4O2 0 Marvin 26.1 7 2026-09-18 -C11710 InChIKey NFHRQQKPEBFUJK-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -C11711 SMILE [O-]C(=O)CCC(=O)N1CCC[C@H]1C([O-])=O C9H11NO5 -2 Marvin 26.1 7 2026-09-18 -C11711 InChI InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/p-2/t6-/m0/s1 C9H11NO5 -2 Marvin 26.1 7 2026-09-18 -C11711 InChIKey NEBOPDYAXPDYHQ-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -C11712 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=O C53H70N14O12 -6 Marvin 26.1 7 2026-09-18 -C11712 InChI InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/p-6/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1 C53H70N14O12 -6 Marvin 26.1 7 2026-09-18 -C11712 InChIKey UUUHXMGGBIUAPW-CSCXCSGISA-H Marvin 26.1 7 2026-09-18 -C11713 SMILE Oc1ccc2ccccc2c1 C10H8O 0 Marvin 26.1 7 2026-09-18 -C11713 InChI InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 -C11713 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11714 SMILE Oc1cccc2ccccc12 C10H8O 0 Marvin 26.1 7 2026-09-18 -C11714 InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 -C11714 InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11715 SMILE CC[NH+](CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 -C11715 InChI InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-18 -C11715 InChIKey FBQPGGIHOFZRGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11716 SMILE CC[NH+](CC)CCNc1ccc(C)c(Cl)c1 C13H22ClN2 1 Marvin 26.1 7 2026-09-18 -C11716 InChI InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1 C13H22ClN2 1 Marvin 26.1 7 2026-09-18 -C11716 InChIKey PYCSFZRHAYWHQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11717 SMILE CN=C([O-])C(N=C([O-])[C@H](CC(C)C)N=C([O-])C(S)CCN1C(=O)CCC1=O)C(C)(C)C C21H33N4O5S -3 Marvin 26.1 7 2026-09-18 -C11717 InChI InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/p-3/t13-,14?,17?/m0/s1 C21H33N4O5S -3 Marvin 26.1 7 2026-09-18 -C11717 InChIKey JSAZXDIRFNTFPR-CBCUQQMYSA-K Marvin 26.1 7 2026-09-18 -C11718 SMILE Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C11718 InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C11718 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11719 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C11719 InChI InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C11719 InChIKey CUVUXNULRBGYON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11720 SMILE C[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C18H23N2O5 -1 Marvin 26.1 7 2026-09-18 -C11720 InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14-,15-/m0/s1 C18H23N2O5 -1 Marvin 26.1 7 2026-09-18 -C11720 InChIKey LZFZMUMEGBBDTC-QEJZJMRPSA-M Marvin 26.1 7 2026-09-18 -C11721 SMILE COCCOCC(CC1(CCCC1)C([O-])=N[C@H]1CC[C@H](CC1)C([O-])=O)C([O-])=O C20H30NO7 -3 Marvin 26.1 7 2026-09-18 -C11721 InChI InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-3/t14-,15?,16+ C20H30NO7 -3 Marvin 26.1 7 2026-09-18 -C11721 InChIKey ACZWIDANLCXHBM-SKBLSWPDSA-K Marvin 26.1 7 2026-09-18 -C11723 SMILE CN1C(=O)N=C([O-])C(C)(C2=CCCCC2)C1=O C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C11723 InChI InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C11723 InChIKey UYXAWHWODHRRMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11724 SMILE CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-18 -C11724 InChI InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)/p+2 C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-18 -C11724 InChIKey LUNRMKZYOGNOTR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C11725 SMILE CN(C(=O)CN=C([O-])[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-18 -C11725 InChI InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+1/t18-/m0/s1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-18 -C11725 InChIKey LTKOVYBBGBGKTA-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 -C11726 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 -C11726 InChI InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/p-1/t23-,25-/m1/s1 C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 -C11726 InChIKey PXKHGMGELZGJQE-ILBGXUMGSA-M Marvin 26.1 7 2026-09-18 -C11727 SMILE O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-18 -C11727 InChI InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/p-2/t10-,13-/m1/s1 C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-18 -C11727 InChIKey LIRCDOVJWUGTMW-ZWNOBZJWSA-L Marvin 26.1 7 2026-09-18 -C11728 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1O C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-18 -C11728 InChI InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-2/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-18 -C11728 InChIKey UFUVLHLTWXBHGZ-MGZQPHGTSA-L Marvin 26.1 7 2026-09-18 -C11729 SMILE CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22N3O4S -1 Marvin 26.1 7 2026-09-18 -C11729 InChI InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1 C19H22N3O4S -1 Marvin 26.1 7 2026-09-18 -C11729 InChIKey DXVUYOAEDJXBPY-NFFDBFGFSA-M Marvin 26.1 7 2026-09-18 -C11730 SMILE Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2 C44H32N4O4 0 Marvin 26.1 7 2026-09-18 -C11730 InChI InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- C44H32N4O4 0 Marvin 26.1 7 2026-09-18 -C11730 InChIKey LYPFDBRUNKHDGX-LWQDQPMZSA-N Marvin 26.1 7 2026-09-18 -C11731 SMILE OC(=N)c1cccc(Cl)c1 C7H6ClNO 0 Marvin 26.1 7 2026-09-18 -C11731 InChI InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) C7H6ClNO 0 Marvin 26.1 7 2026-09-18 -C11731 InChIKey MJTGQALMWUUPQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11732 SMILE CCOP(=O)(OCC)Oc1ccccc1 C10H15O4P 0 Marvin 26.1 7 2026-09-18 -C11732 InChI InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 C10H15O4P 0 Marvin 26.1 7 2026-09-18 -C11732 InChIKey DHTQKXHLXVUBCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11733 SMILE C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C C16H38N2 2 Marvin 26.1 7 2026-09-18 -C11733 InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 C16H38N2 2 Marvin 26.1 7 2026-09-18 -C11733 InChIKey MTCUAOILFDZKCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11734 SMILE Fc1ccc(cc1)C(=O)C1CC[NH+](CCN2C([S-])=[NH+]c3ccccc3C2=O)CC1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-18 -C11734 InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/p+1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-18 -C11734 InChIKey SMYALUSCZJXWHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11735 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C11735 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -C11735 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11736 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 -C11736 InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 -C11736 InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -C11737 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C24H21N5O6 -2 Marvin 26.1 7 2026-09-18 -C11737 InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H6,25,26,27,28,30,31,32,33,34,35)/p-2/t19-/m0/s1 C24H21N5O6 -2 Marvin 26.1 7 2026-09-18 -C11737 InChIKey ISNNNLOJSFNEQM-IBGZPJMESA-L Marvin 26.1 7 2026-09-18 -C11738 SMILE Clc1cccc(c1)N1CC[NH2+]CC1 C10H14ClN2 1 Marvin 26.1 7 2026-09-18 -C11738 InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1 C10H14ClN2 1 Marvin 26.1 7 2026-09-18 -C11738 InChIKey VHFVKMTVMIZMIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11739 SMILE Cn1ccc2cc(NC([O-])=[NH+]c3cccnc3)ccc12 C15H14N4O 0 Marvin 26.1 7 2026-09-18 -C11739 InChI InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-18 -C11739 InChIKey OJZZJTLBYXHUSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11740 SMILE Cn1ccc2cc3N(CCc3cc12)C([O-])=[NH+]c1cccnc1 C17H16N4O 0 Marvin 26.1 7 2026-09-18 -C11740 InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22) C17H16N4O 0 Marvin 26.1 7 2026-09-18 -C11740 InChIKey QJQORSLQNXDVGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11741 SMILE CSc1cc2CCN(C([O-])=[NH+]c3cccnc3)c2cc1C(F)(F)F C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 -C11741 InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23) C16H14F3N3OS 0 Marvin 26.1 7 2026-09-18 -C11741 InChIKey OQZOXHCRSXYSPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11742 SMILE COc1cc2CCN(C([O-])=[NH+]c3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F C22H17F4N3O2 0 Marvin 26.1 7 2026-09-18 -C11742 InChI InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30) C22H17F4N3O2 0 Marvin 26.1 7 2026-09-18 -C11742 InChIKey RRJLJKRFFRZRAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11743 SMILE Cc1cc2CCN(C([O-])=[NH+]c3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F C22H19F3N4O2 0 Marvin 26.1 7 2026-09-18 -C11743 InChI InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) C22H19F3N4O2 0 Marvin 26.1 7 2026-09-18 -C11743 InChIKey ZETBBVYSBABLHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11744 SMILE [Cl-].[Cl-].Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-18 -C11744 InChI InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H/p-2 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-18 -C11744 InChIKey VLAXZGHHBIJLAD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11745 SMILE [O-]C(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 -C11745 InChI InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H3,14,15,16,17,18,19)/p-2 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-18 -C11745 InChIKey JHCOPEAWPBXYPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11746 SMILE CC1(C)SC2C([NH+]=C([*])N2[C@H]1C([O-])=O)C([O-])=O C9H10N2O4S -1 Marvin 26.1 7 2026-09-18 -C11747 SMILE CC(C)(S)[C@H](N\C=C1\N=COC1=O)C([O-])=O C9H11N2O4S -1 Marvin 26.1 7 2026-09-18 -C11747 InChI InChI=1S/C9H12N2O4S/c1-9(2,16)6(7(12)13)10-3-5-8(14)15-4-11-5/h3-4,6,10,16H,1-2H3,(H,12,13)/p-1/b5-3+/t6-/m1/s1 C9H11N2O4S -1 Marvin 26.1 7 2026-09-18 -C11747 InChIKey LJJFZCGLRICWLJ-MXTDHUQFSA-M Marvin 26.1 7 2026-09-18 -C11748 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(F)cccc1Cl C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-18 -C11748 InChI InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-18 -C11748 InChIKey UIOFUWFRIANQPC-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 -C11749 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(N)cc3)C(=O)N2[C@H]1C([O-])=O C16H17N3O4S -2 Marvin 26.1 7 2026-09-18 -C11749 InChI InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H17N3O4S -2 Marvin 26.1 7 2026-09-18 -C11749 InChIKey STWKKPXWUYGWTR-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -C11750 SMILE CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C22H29N3O6S 0 Marvin 26.1 7 2026-09-18 -C11750 InChI InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1 C22H29N3O6S 0 Marvin 26.1 7 2026-09-18 -C11750 InChIKey ZEMIJUDPLILVNQ-ZXFNITATSA-N Marvin 26.1 7 2026-09-18 -C11751 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23N3O6S 0 Marvin 26.1 7 2026-09-18 -C11751 InChI InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1 C24H23N3O6S 0 Marvin 26.1 7 2026-09-18 -C11751 InChIKey SOROUYSPFADXSN-SUWVAFIASA-N Marvin 26.1 7 2026-09-18 -C11752 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2O6S -2 Marvin 26.1 7 2026-09-18 -C11752 InChI InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-2/t15?,16-,17+,20-/m1/s1 C23H20N2O6S -2 Marvin 26.1 7 2026-09-18 -C11752 InChIKey NZDASSHFKWDBBU-KVMCETHSSA-L Marvin 26.1 7 2026-09-18 -C11754 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 -C11754 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 -C11754 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-18 -C11755 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-18 -C11755 InChI InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/b4-3+/t6-,8+,10-/m0/s1 C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-18 -C11755 InChIKey FQQFFZPBGYGDSX-NJFHWYBASA-K Marvin 26.1 7 2026-09-18 -C11756 SMILE C[C@]1(NC([*])=O)[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C10H12N2O4S -1 Marvin 26.1 7 2026-09-18 -C11757 SMILE C[C@@H](NC(=O)[C@@H](C)NC([*])=O)C([O-])=O C7H10N2O4 -1 Marvin 26.1 7 2026-09-18 -C11758 SMILE C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 -C11758 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 -C11758 InChIKey MINDHVHHQZYEEK-HBBNESRFSA-M Marvin 26.1 7 2026-09-18 -C11760 SMILE CC[NH+](CC)CC(C)(C)COC(=O)C(CO)c1ccccc1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 -C11760 InChI InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-18 -C11760 InChIKey ORXLOAFNULMXBG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11761 SMILE [Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36BrNO 0 Marvin 26.1 7 2026-09-18 -C11761 InChI InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36BrNO 0 Marvin 26.1 7 2026-09-18 -C11761 InChIKey NXKAZKHSCKBZCB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11762 SMILE [Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30ClNO3 0 Marvin 26.1 7 2026-09-18 -C11762 InChI InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1 C23H30ClNO3 0 Marvin 26.1 7 2026-09-18 -C11762 InChIKey BCKRMIBTFWVFEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11763 SMILE CN=C([O-])Oc1cccc(c1)C(C)[NH+](C)C C12H18N2O2 0 Marvin 26.1 7 2026-09-18 -C11763 InChI InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-18 -C11763 InChIKey KQOUPMYYRQWZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11764 SMILE CC(C)OP(C)(F)=O C4H10FO2P 0 Marvin 26.1 7 2026-09-18 -C11764 InChI InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3 C4H10FO2P 0 Marvin 26.1 7 2026-09-18 -C11764 InChIKey DYAHQFWOVKZOOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11765 SMILE CN1C=CCC=C1\C=N\O C7H10N2O 0 Marvin 26.1 7 2026-09-18 -C11765 InChI InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+ C7H10N2O 0 Marvin 26.1 7 2026-09-18 -C11765 InChIKey ZWDNKJLSSOTOJV-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 -C11766 SMILE CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C C14H23N2O2 1 Marvin 26.1 7 2026-09-18 -C11766 InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1 C14H23N2O2 1 Marvin 26.1 7 2026-09-18 -C11766 InChIKey XSVMFMHYUFZWBK-NSHDSACASA-O Marvin 26.1 7 2026-09-18 -C11767 SMILE CCCCCCOc1nsnc1C1=CCCN(C)C1 C14H23N3OS 0 Marvin 26.1 7 2026-09-18 -C11767 InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 C14H23N3OS 0 Marvin 26.1 7 2026-09-18 -C11767 InChIKey JOLJIIDDOBNFHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11768 SMILE C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -C11768 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -C11768 InChIKey GEFQWZLICWMTKF-CDUCUWFYSA-O Marvin 26.1 7 2026-09-18 -C11769 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C11769 InChI InChI=1S/C12H19N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-13,15-16H,7H2,1-3H3/q-1/p+1/t12-/m0/s1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C11769 InChIKey CUVRQWZAXXYGOG-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -C11770 SMILE CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 -C11770 InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m0/s1 C13H22NO3 1 Marvin 26.1 7 2026-09-18 -C11770 InChIKey NDAUXUAQIAJITI-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -C11771 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(CO)c2)cc1 C19H26NO4 1 Marvin 26.1 7 2026-09-18 -C11771 InChI InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1 C19H26NO4 1 Marvin 26.1 7 2026-09-18 -C11771 InChIKey VPMWDFRZSIMDKW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11772 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -C11772 InChI InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -C11772 InChIKey VKMGSWIFEHZQRS-NSHDSACASA-O Marvin 26.1 7 2026-09-18 -C11773 SMILE OC(C[NH2+]CCN=C([O-])Cc1ccc(O)cc1)COc1ccccc1C#N C20H23N3O4 0 Marvin 26.1 7 2026-09-18 -C11773 InChI InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) C20H23N3O4 0 Marvin 26.1 7 2026-09-18 -C11773 InChIKey YARKMNAWFIMDKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11774 SMILE CC1=CN(CC[NH2+]CC(O)COc2ccccc2C)C(=O)N=C1[O-] C17H23N3O4 0 Marvin 26.1 7 2026-09-18 -C11774 InChI InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23) C17H23N3O4 0 Marvin 26.1 7 2026-09-18 -C11774 InChIKey RETPFDTUCPKFEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11775 SMILE OC(C[NH2+]CC[NH+]=C([O-])N1CCOCC1)COc1ccc(O)cc1 C16H26N3O5 1 Marvin 26.1 7 2026-09-18 -C11775 InChI InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/p+1 C16H26N3O5 1 Marvin 26.1 7 2026-09-18 -C11775 InChIKey DXPOSRCHIDYWHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11776 SMILE CC([NH3+])Cc1cccc(O)c1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C11776 InChI InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C11776 InChIKey WTDGMHYYGNJEKQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11777 SMILE CC(C)NNC(=O)c1ccncc1 C9H13N3O 0 Marvin 26.1 7 2026-09-18 -C11777 InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) C9H13N3O 0 Marvin 26.1 7 2026-09-18 -C11777 InChIKey NYMGNSNKLVNMIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11778 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C11778 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C11778 InChIKey GMLREHXYJDLZOU-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 -C11779 SMILE CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C11779 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -C11779 InChIKey FNAHUZTWOVOCTL-XSSYPUMDSA-O Marvin 26.1 7 2026-09-18 -C11780 SMILE CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C11780 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C11780 InChIKey SWYNUDMXTNTERF-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 -C11781 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C11781 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C11781 InChIKey JJGYGPZNTOPXGV-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 -C11782 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C11782 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C11782 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 -C11783 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)O)[C@@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -C11783 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -C11783 InChIKey BKMGDPNQILJWLI-VFZBCNBRSA-O Marvin 26.1 7 2026-09-18 -C11784 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)OC(C)=O)[C@@H]23 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -C11784 InChI InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -C11784 InChIKey UELNVPGLHDEZFM-PKQGEJGHSA-O Marvin 26.1 7 2026-09-18 -C11785 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C11785 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C11785 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-18 -C11786 SMILE C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H19NO4 0 Marvin 26.1 7 2026-09-18 -C11786 InChI InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 C17H19NO4 0 Marvin 26.1 7 2026-09-18 -C11786 InChIKey AMAPEXTUMXQULJ-APQDOHRLSA-N Marvin 26.1 7 2026-09-18 -C11787 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC=C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-18 -C11787 InChI InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-18 -C11787 InChIKey UIQMVEYFGZJHCZ-SSTWWWIQSA-O Marvin 26.1 7 2026-09-18 -C11788 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31 C17H24N 1 Marvin 26.1 7 2026-09-18 -C11788 InChI InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1 C17H24N 1 Marvin 26.1 7 2026-09-18 -C11788 InChIKey IHBSVVZENGBQDY-BBWFWOEESA-O Marvin 26.1 7 2026-09-18 -C11789 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2C C15H22NO 1 Marvin 26.1 7 2026-09-18 -C11789 InChI InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1 C15H22NO 1 Marvin 26.1 7 2026-09-18 -C11789 InChIKey YGSVZRIZCHZUHB-COLVAYQJSA-O Marvin 26.1 7 2026-09-18 -C11790 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1 C22H28NO 1 Marvin 26.1 7 2026-09-18 -C11790 InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/p+1/t16-,21+,22+/m0/s1 C22H28NO 1 Marvin 26.1 7 2026-09-18 -C11790 InChIKey ZQHYKVKNPWDQSL-KNXBSLHKSA-O Marvin 26.1 7 2026-09-18 -C11791 SMILE CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc13)C2(C)C C20H30NO2 1 Marvin 26.1 7 2026-09-18 -C11791 InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/p+1/t17-,20+/m1/s1 C20H30NO2 1 Marvin 26.1 7 2026-09-18 -C11791 InChIKey ZDXGFIXMPOUDFF-XLIONFOSSA-O Marvin 26.1 7 2026-09-18 -C11792 SMILE CCC(=O)C1(CC[NH+](C)CC1)c1cccc(O)c1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C11792 InChI InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C11792 InChIKey ALFGKMXHOUSVAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11793 SMILE CCCC(C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2[NH+](C)CC[C@@]315)ccc4O C25H34NO4 1 Marvin 26.1 7 2026-09-18 -C11793 InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/p+1/t17-,18-,21-,22+,23-,24+,25-/m1/s1 C25H34NO4 1 Marvin 26.1 7 2026-09-18 -C11793 InChIKey CAHCBJPUTCKATP-NNFUYEGGSA-O Marvin 26.1 7 2026-09-18 -C11794 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C26H36NO4 1 Marvin 26.1 7 2026-09-18 -C11794 InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1 C26H36NO4 1 Marvin 26.1 7 2026-09-18 -C11794 InChIKey OIJXLIIMXHRJJH-KNLIIKEYSA-O Marvin 26.1 7 2026-09-18 -C11795 SMILE CC[C@@]12CC[NH+](CC3CC3)[C@@H](C1C)C(=O)c1ccc(O)cc21 C19H26NO2 1 Marvin 26.1 7 2026-09-18 -C11795 InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12?,17-,19+/m0/s1 C19H26NO2 1 Marvin 26.1 7 2026-09-18 -C11795 InChIKey SEJUQQOPVAUETF-SCTOPSOGSA-O Marvin 26.1 7 2026-09-18 -C11796 SMILE CN([C@@H]1CCCC[C@H]1[NH+]1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-18 -C11796 InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18-/m1/s1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-18 -C11796 InChIKey VQLPLYSROCPWFF-QZTJIDSGSA-O Marvin 26.1 7 2026-09-18 -C11797 SMILE CN1C(CN=C(O)c2ccsc2)CN=C(c2ccccc2F)c2ccccc12 C22H20FN3OS 0 Marvin 26.1 7 2026-09-18 -C11797 InChI InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27) C22H20FN3OS 0 Marvin 26.1 7 2026-09-18 -C11797 InChIKey NPGABYHTDVGGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11798 SMILE COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 -C11798 InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C17H24N3O 1 Marvin 26.1 7 2026-09-18 -C11798 InChIKey YECBIJXISLIIDS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11799 SMILE C[NH+]=C([S-])NCCCc1c[nH+]c[nH]1 C8H15N4S 1 Marvin 26.1 7 2026-09-18 -C11799 InChI InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)/p+1 C8H15N4S 1 Marvin 26.1 7 2026-09-18 -C11799 InChIKey RGIDMSNTKAZSFO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11800 SMILE C[NH+]=C([S-])NCCSCc1cnc[nH]1 C8H14N4S2 0 Marvin 26.1 7 2026-09-18 -C11800 InChI InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13) C8H14N4S2 0 Marvin 26.1 7 2026-09-18 -C11800 InChIKey XOJHLCFQADZPHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11801 SMILE C[NH+]=C([S-])NCCCCc1[nH]c[nH+]c1C C10H19N4S 1 Marvin 26.1 7 2026-09-18 -C11801 InChI InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)/p+1 C10H19N4S 1 Marvin 26.1 7 2026-09-18 -C11801 InChIKey UKUMBWIAJWVEDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11802 SMILE C[NH+]=C([S-])NCCOCc1cnc[nH]1 C8H14N4OS 0 Marvin 26.1 7 2026-09-18 -C11802 InChI InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14) C8H14N4OS 0 Marvin 26.1 7 2026-09-18 -C11802 InChIKey QQUBTDIFERAUKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11803 SMILE Cc1[nH+]c[nH]c1CSCC[NH+]=C1NC=C(Cc2ccc3OCOc3c2)C([O-])=N1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-18 -C11803 InChI InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/p+1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-18 -C11803 InChIKey YTBDPHYVGACIPC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11804 SMILE CN1[N-]C(=[NH2+])NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C18H30N6O 2 Marvin 26.1 7 2026-09-18 -C11804 InChI InChI=1S/C18H27N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2-,19,20,21,22)/q-1/p+3 C18H30N6O 2 Marvin 26.1 7 2026-09-18 -C11804 InChIKey NLCIHSZNORGEEV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C11805 SMILE CN1NC(CO)=NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C19H31N5O2 2 Marvin 26.1 7 2026-09-18 -C11805 InChI InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/p+2 C19H31N5O2 2 Marvin 26.1 7 2026-09-18 -C11805 InChIKey VTLNPNNUIJHJQB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C11806 SMILE COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-18 -C11806 InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-18 -C11806 InChIKey IQPSEEYGBUAQFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11807 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 -C11807 InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 -C11807 InChIKey CLDVMRAEPFQOSD-WEOXKLFPSA-N Marvin 26.1 7 2026-09-18 -C11808 SMILE C\C=C1\[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C11808 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C11808 InChIKey DRMGJVPVCAJMDJ-OEJJZAABSA-N Marvin 26.1 7 2026-09-18 -C11809 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C11809 InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -C11809 InChIKey VAOXSMUPPRUEKF-VFHMDEBLSA-N Marvin 26.1 7 2026-09-18 -C11810 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 -C11810 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15?,16-,17+,18+,19+/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 -C11810 InChIKey HIOAYNMZFIHQNS-DKPBEWKJSA-N Marvin 26.1 7 2026-09-18 -C11811 SMILE C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O C5H9O8P2 -3 Marvin 26.1 7 2026-09-18 -C11811 InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C5H9O8P2 -3 Marvin 26.1 7 2026-09-18 -C11811 InChIKey MDSIZRKJVDMQOQ-GORDUTHDSA-K Marvin 26.1 7 2026-09-18 -C11812 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC4OC14)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -C11812 InChI InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/p+1/t16?,18?,20-,21+,22-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -C11812 InChIKey YKTXUUJZENEUGL-MKHRZCKRSA-O Marvin 26.1 7 2026-09-18 -C11813 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-18 -C11813 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-18 -C11813 InChIKey ODZVWJRTEQQVCO-RJRDEGSCSA-N Marvin 26.1 7 2026-09-18 -C11814 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-18 -C11814 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-18 -C11814 InChIKey ODZVWJRTEQQVCO-ICBTVIENSA-N Marvin 26.1 7 2026-09-18 -C11815 SMILE COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O C25H31NO10 0 Marvin 26.1 7 2026-09-18 -C11815 InChI InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H31NO10 0 Marvin 26.1 7 2026-09-18 -C11815 InChIKey BCYNGTTVQNJTCV-ONGZBVEHSA-N Marvin 26.1 7 2026-09-18 -C11816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-18 -C11816 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 -C11816 InChIKey BBVFHYCHEWCGBH-ZQIUZPCESA-O Marvin 26.1 7 2026-09-18 -C11817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H39N3O2 2 Marvin 26.1 7 2026-09-18 -C11817 InChI InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1 C29H39N3O2 2 Marvin 26.1 7 2026-09-18 -C11817 InChIKey AVJZNOIWPGXYKM-LXFCCGDJSA-P Marvin 26.1 7 2026-09-18 -C11818 SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C11818 InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C11818 InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -C11819 SMILE CC1(C)Oc2ccc(cc2C(C1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C11819 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C11819 InChIKey TVZCRIROJQEVOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11820 SMILE CC([NH3+])(Cc1cccc(O)c1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C11820 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14) C10H13NO3 0 Marvin 26.1 7 2026-09-18 -C11820 InChIKey CAHPJJJZLQXPKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11821 SMILE OC12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 -C11821 InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 -C11821 InChIKey LTQYPAVLAYVKTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11822 SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-18 -C11822 InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-18 -C11822 InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -C11823 SMILE OC(=O)\C=C\[*] C3H3O2 0 Marvin 26.1 7 2026-09-18 -C11825 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -C11825 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 -C11825 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-18 -C11829 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11829 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11829 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 -C11830 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11830 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11830 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-18 -C11831 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(CCC([O-])=O)c6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H31MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11831 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 C35H31MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11831 InChIKey AGAKUMCPFPALHX-KKNVGXODSA-M Marvin 26.1 7 2026-09-18 -C11832 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC([O-])=O)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11832 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t17-,21-,31+;/m0./s1 C35H33MgN4O5 1 Marvin 26.1 7 2026-09-18 -C11832 InChIKey KJQSADGHCIJNML-OFRAGYPNSA-M Marvin 26.1 7 2026-09-18 -C11833 SMILE OC\C=C1\O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-18 -C11833 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1+/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-18 -C11833 InChIKey HZZVJAQRINQKSD-INJCQMSSSA-M Marvin 26.1 7 2026-09-18 -C11834 SMILE OCc1ccc(OCc2ccccc2)cc1 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C11834 InChI InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C11834 InChIKey OEBIVOHKFYSBPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11837 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-18 -C11837 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-18 -C11837 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C11838 SMILE CC(=O)C(=O)[C@@H](O)CO C5H8O4 0 Marvin 26.1 7 2026-09-18 -C11838 InChI InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -C11838 InChIKey UYTRITJAZOPLCZ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C11839 SMILE CCCC(=O)CC([O-])=NC1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -C11839 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -C11839 InChIKey YRYOXRMDHALAFL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11840 SMILE CCCCCCCCCC(=O)CC([O-])=NC1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-18 -C11840 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1 C16H26NO4 -1 Marvin 26.1 7 2026-09-18 -C11840 InChIKey PHSRRHGYXQCRPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11841 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-18 -C11841 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-18 -C11841 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -C11842 SMILE C[C@H](O)CC([O-])=NC1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -C11842 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6?/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -C11842 InChIKey FIXDIFPJOFIIEC-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 -C11843 SMILE CCCC([O-])=NC(CCO)C([O-])=O C8H13NO4 -2 Marvin 26.1 7 2026-09-18 -C11843 InChI InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-2 C8H13NO4 -2 Marvin 26.1 7 2026-09-18 -C11843 InChIKey FWULQXYJOANGSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C11844 SMILE CCCCCCC([O-])=N[C@H]1CCOC1=O C11H18NO3 -1 Marvin 26.1 7 2026-09-18 -C11844 InChI InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C11H18NO3 -1 Marvin 26.1 7 2026-09-18 -C11844 InChIKey FTMZLSDESAOPSZ-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -C11845 SMILE CCCCCC\C=C/CCCC(O)CC([O-])=N[C@H]1CCOC1=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C11845 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/p-1/b8-7-/t15?,16-/m0/s1 C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C11845 InChIKey GFSFGXWHLLUVRK-UPVLWJCGSA-M Marvin 26.1 7 2026-09-18 -C11846 SMILE CC(C)[C@@H]1[NH+]=C(O)C(=C)N=C1[O-] C8H12N2O2 0 Marvin 26.1 7 2026-09-18 -C11846 InChI InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 C8H12N2O2 0 Marvin 26.1 7 2026-09-18 -C11846 InChIKey NFYRGJUKSGFWQF-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -C11847 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C11847 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C11847 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -C11848 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C11848 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -C11848 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C11849 SMILE CCCCCCCCCCCCCC(O)CC(=O)OC C17H34O3 0 Marvin 26.1 7 2026-09-18 -C11849 InChI InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 C17H34O3 0 Marvin 26.1 7 2026-09-18 -C11849 InChIKey YBTWUESFQWFDMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11850 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C55H72MgN4O5 2 Marvin 26.1 7 2026-09-18 -C11850 InChI InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41,51,56-57H,1-2,15-25,27H2,3-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H72MgN4O5 2 Marvin 26.1 7 2026-09-18 -C11850 InChIKey QHTXMWBPPLHPHC-AELXDTJTSA-N Marvin 26.1 7 2026-09-18 -C11851 SMILE [Zn++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-18 -C11851 InChI InChI=1S/C55H76N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-18 -C11851 InChIKey TVNQYAQVUNMUPV-KZXWMCSVSA-O Marvin 26.1 7 2026-09-18 -C11853 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -C11853 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -C11853 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-18 -C11854 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O5 -2 Marvin 26.1 7 2026-09-18 -C11854 InChI InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 C19H20O5 -2 Marvin 26.1 7 2026-09-18 -C11854 InChIKey JBJGOHHQQSPYTO-BLMVKCSQSA-L Marvin 26.1 7 2026-09-18 -C11855 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 -C11855 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 -C11855 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-18 -C11856 SMILE C[C@@]12[C@H]3O[C@H]3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-18 -C11856 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 -C11856 InChIKey XNBWKKYPKJHUKD-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 -C11857 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 -C11857 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 -C11857 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 -C11858 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -C11858 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -C11858 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 -C11859 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 -C11859 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 -C11859 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 -C11860 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -C11860 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -C11860 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 -C11861 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-18 -C11861 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-18 -C11861 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 -C11862 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 -C11862 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 -C11862 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 -C11863 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-18 -C11863 InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-18 -C11863 InChIKey MHVYWTXXZIFXDT-PKZSZHAESA-M Marvin 26.1 7 2026-09-18 -C11864 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C11864 InChI InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C11864 InChIKey RSQSQJNRHICNNH-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 -C11865 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C11865 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -C11865 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-18 -C11866 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O4 -1 Marvin 26.1 7 2026-09-18 -C11866 InChI InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H21O4 -1 Marvin 26.1 7 2026-09-18 -C11866 InChIKey NJHXRWOUQCGQAV-PKZSZHAESA-M Marvin 26.1 7 2026-09-18 -C11867 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -C11867 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -C11867 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 -C11868 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@H](O)[C@@H]1O)OC2=O)C(=C)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -C11868 InChI InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17-,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -C11868 InChIKey IGZIQAJJXGRAJF-OQAXFVLUSA-M Marvin 26.1 7 2026-09-18 -C11869 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 -C11869 InChI InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 -C11869 InChIKey ZHUFJGRQVHLFRM-ONBGMUNTSA-L Marvin 26.1 7 2026-09-18 -C11870 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C([O-])=O C19H20O7 -2 Marvin 26.1 7 2026-09-18 -C11870 InChI InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 C19H20O7 -2 Marvin 26.1 7 2026-09-18 -C11870 InChIKey NAOFYNMJUGRAFS-UWSJOQIXSA-L Marvin 26.1 7 2026-09-18 -C11871 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 -C11871 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -C11871 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 -C11872 SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 -C11872 InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -C11872 InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 -C11873 SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-18 -C11873 InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -C11873 InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 -C11874 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C11874 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C11874 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 -C11875 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C11875 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C11875 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-18 -C11876 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C11876 InChI InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C11876 InChIKey MXCZWKLLVGCJTB-MFOCMZDKSA-M Marvin 26.1 7 2026-09-18 -C11877 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 -C11877 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C11877 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 -C11878 SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 -C11878 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C11878 InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 -C11879 SMILE 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InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C11902 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-18 -C11903 SMILE CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H50N2O 0 Marvin 26.1 7 2026-09-18 -C11903 InChI InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H50N2O 0 Marvin 26.1 7 2026-09-18 -C11903 InChIKey VRHMBACMYZITGD-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 -C11904 SMILE CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H52N2O 0 Marvin 26.1 7 2026-09-18 -C11904 InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-18 -C11904 InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 -C11905 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -C11905 InChI InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/p-1/t13-,14-,15-,17-,18+,19+,20-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -C11905 InChIKey DHEPJQQWDJWPJY-XQIDNCIUSA-M Marvin 26.1 7 2026-09-18 -C11906 SMILE [Na+].[O-][As]=O AsNaO2 0 Marvin 26.1 7 2026-09-18 -C11906 InChI InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 AsNaO2 0 Marvin 26.1 7 2026-09-18 -C11906 InChIKey PTLRDCMBXHILCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11907 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11907 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11907 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 -C11908 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11908 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11908 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-18 -C11909 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11909 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11909 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 -C11910 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11910 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11910 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 -C11911 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11911 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11911 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 -C11912 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11912 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11912 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-18 -C11913 SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-18 -C11913 InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 -C11913 InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-18 -C11915 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11915 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,17+/m0/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11915 InChIKey JOZTVKXGCLUNKC-DHBRWODKSA-K Marvin 26.1 7 2026-09-18 -C11916 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11916 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11916 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 -C11917 SMILE COC(C)(CC=O)[C@@H](O)[C@H](C)O C8H16O4 0 Marvin 26.1 7 2026-09-18 -C11917 InChI InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1 C8H16O4 0 Marvin 26.1 7 2026-09-18 -C11917 InChIKey AJSDVNKVGFVAQU-BIIVOSGPSA-N Marvin 26.1 7 2026-09-18 -C11918 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C11918 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C11918 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11919 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11919 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C11919 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-18 -C11920 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11920 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11920 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-18 -C11921 SMILE CO[C@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H](C)[C@@H]1O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11921 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/p-3/t9-,10-,11-,12+,13+,14+,15-/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11921 InChIKey KXTSABXLDGUXAE-BNESJGNISA-K Marvin 26.1 7 2026-09-18 -C11922 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11922 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11922 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-18 -C11923 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11923 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11923 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-18 -C11924 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 -C11924 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 -C11924 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11925 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11925 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11925 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 -C11926 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11926 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C11926 InChIKey PSXWNITXWWECNY-MCPUFDOLSA-K Marvin 26.1 7 2026-09-18 -C11927 SMILE C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11927 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11927 InChIKey AONILRCSLAIOQE-DVWMECQTSA-K Marvin 26.1 7 2026-09-18 -C11928 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11928 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11928 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-18 -C11929 SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11929 InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11929 InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-18 -C11930 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11930 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11930 InChIKey QWDIAMULKXKCNE-NJIBTWPXSA-K Marvin 26.1 7 2026-09-18 -C11931 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11931 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11931 InChIKey QWDIAMULKXKCNE-MAMCYAMTSA-K Marvin 26.1 7 2026-09-18 -C11932 SMILE C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11932 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+,14-/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C11932 InChIKey CZNNQWMLAHSKRA-NVAFIHLTSA-K Marvin 26.1 7 2026-09-18 -C11933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11933 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C11933 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 -C11934 SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C11934 InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C11934 InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-18 -C11935 SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C11935 InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C11935 InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-18 -C11936 SMILE CC(=C)C(CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)CC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C11936 InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C11936 InChIKey AAKIIQMDPGWYFD-IHEBCORQSA-H Marvin 26.1 7 2026-09-18 -C11937 SMILE CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C11937 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C11937 InChIKey JEQLRDRDFLXSHY-SCZZXKLOSA-N Marvin 26.1 7 2026-09-18 -C11938 SMILE CC1(C)C2CC1C(CO)=CC2 C10H16O 0 Marvin 26.1 7 2026-09-18 -C11938 InChI InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -C11938 InChIKey RXBQNMWIQKOSCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11939 SMILE CC1(C)C2CC1C(C=O)=CC2 C10H14O 0 Marvin 26.1 7 2026-09-18 -C11939 InChI InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C11939 InChIKey KMRMUZKLFIEVAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11940 SMILE CC1(C)C2CC1C(=CC2)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 -C11940 InChI InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 -C11940 InChIKey XPHVDOXZJRTIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C11941 SMILE CC1(C)C2CC1C(=C)C(O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -C11941 InChI InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -C11941 InChIKey LCYXQUJDODZYIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C11942 SMILE CC(C)C(=C)C\C=C(/C)C=O C10H16O 0 Marvin 26.1 7 2026-09-18 -C11942 InChI InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+ C10H16O 0 Marvin 26.1 7 2026-09-18 -C11942 InChIKey KDMDLRXLBMMBSU-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 -C11943 SMILE CC(C)C(=C)C\C=C(/C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C11943 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6+ C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C11943 InChIKey HZNKOKJSWBRPRJ-RMKNXTFCSA-M Marvin 26.1 7 2026-09-18 -C11944 SMILE CC(C)C(=C)C\C=C(\C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C11944 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6- C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C11944 InChIKey HZNKOKJSWBRPRJ-TWGQIWQCSA-M Marvin 26.1 7 2026-09-18 -C11945 SMILE CC(C)C(=C)C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11945 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8+/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11945 InChIKey MPYXOYHSKAAPLW-AVJOVGNRSA-I Marvin 26.1 7 2026-09-18 -C11946 SMILE CC(C)C(=C)C\C=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11946 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8-/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C11946 InChIKey MPYXOYHSKAAPLW-NXIRUBHOSA-I Marvin 26.1 7 2026-09-18 -C11947 SMILE CC(C)C(=C)CC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C11947 InChI 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CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO7 1 Marvin 26.1 7 2026-09-18 -C11998 InChI InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16-,17+,18-,19+,20-,21+,23-,25-,26+,28+/m1/s1 C28H48NO7 1 Marvin 26.1 7 2026-09-18 -C11998 InChIKey OXFYAOOMMKGGAI-JLTOUBQASA-O Marvin 26.1 7 2026-09-18 -C11999 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO8 1 Marvin 26.1 7 2026-09-18 -C11999 InChI InChI=1S/C28H47NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h11-12,15-20,22,24-25,27,32,34H,10,13-14H2,1-9H3/p+1/b12-11+/t15-,16+,17-,18+,19-,20+,22-,24-,25+,27+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 -C11999 InChIKey UZQBOFAUUTZOQE-VSLWXVDYSA-O Marvin 26.1 7 2026-09-18 -C12000 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O C23H38O5 0 Marvin 26.1 7 2026-09-18 -C12000 InChI InChI=1S/C23H38O5/c1-7-18-12-15(4)19(24)10-9-14(3)11-16(5)21(8-2)28-22(26)13-20(25)17(6)23(18)27/h9-11,15-18,20-21,23,25,27H,7-8,12-13H2,1-6H3/b10-9+,14-11+/t15-,16+,17+,18+,20-,21-,23-/m1/s1 C23H38O5 0 Marvin 26.1 7 2026-09-18 -C12000 InChIKey YJSXTLYNFBFHAT-HJOMEYPASA-N Marvin 26.1 7 2026-09-18 -C12001 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 -C12001 InChI InChI=1S/C31H53NO8/c1-10-22-15-18(4)23(33)13-12-17(3)14-19(5)25(11-2)39-26(35)16-24(34)20(6)30(22)40-31-29(37)27(32(8)9)28(36)21(7)38-31/h12-14,18-22,24-25,27-31,34,36-37H,10-11,15-16H2,1-9H3/p+1/b13-12+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 -C12001 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-18 -C12002 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-18 -C12002 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-18 -C12002 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-18 -C12003 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-18 -C12003 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 -C12003 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-18 -C12006 SMILE CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2OS([O-])(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)C(=O)N(C)C1C([O-])=O)OC(=O)CC(C)CC([O-])=O C42H64N5O21S -3 Marvin 26.1 7 2026-09-18 -C12006 InChI InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/p-3/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1 C42H64N5O21S -3 Marvin 26.1 7 2026-09-18 -C12006 InChIKey LGBOBVYRTQDYBA-ZUGGQKJLSA-K Marvin 26.1 7 2026-09-18 -C12007 SMILE CSCCC([NH+]=C([O-])NC(Cc1cccc(O)c1)C([O-])=O)C([O-])=NC(C(C)N(C)C(=O)C([NH3+])Cc1cccc(O)c1)C(\[O-])=N/C=C1/C[C@@H](O)[C@@H](O1)N1C=CC([O-])=NC1=O C38H45N8O12S -3 Marvin 26.1 7 2026-09-18 -C12007 InChI InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/p-3/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1 C38H45N8O12S -3 Marvin 26.1 7 2026-09-18 -C12007 InChIKey LLINEOOFHRQODR-QQCWUGGYSA-K Marvin 26.1 7 2026-09-18 -C12008 SMILE CC(C)C\C=C\C=C/C(/[O-])=N/[C@@H](CC([O-])=N)C(O)=N[C@H]1[C@H](OC(=O)[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C(O)[C@@H](N=C(O)[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H](N=C([O-])[C@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](N=C1O)c1ccc(O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)cc1)[C@H](C)O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc([O-])c(Cl)c1)C(O)=N C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-18 -C12008 InChI InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/p-10/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1 C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-18 -C12008 InChIKey KGZHFKDNSAEOJX-WIFQYKSHSA-D Marvin 26.1 7 2026-09-18 -C12009 SMILE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)O[C@]12C)OC C43H66N5O10 1 Marvin 26.1 7 2026-09-18 -C12009 InChI InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/p+1/t25-,26-,27-,28+,29-,32+,33+,36-,37-,38-,40+,42-,43-/m1/s1 C43H66N5O10 1 Marvin 26.1 7 2026-09-18 -C12009 InChIKey LJVAJPDWBABPEJ-UJTBCPHMSA-O Marvin 26.1 7 2026-09-18 -C12011 SMILE CN(C)c1cc([NH+]=C([O-])C[NH+](C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C27H35N5O8 0 Marvin 26.1 7 2026-09-18 -C12011 InChI InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1 C27H35N5O8 0 Marvin 26.1 7 2026-09-18 -C12011 InChIKey CTFJMTPWQZXWGH-ISIOAQNYSA-N Marvin 26.1 7 2026-09-18 -C12012 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -C12012 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -C12012 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 -C12013 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])C(C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 -C12013 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 -C12013 InChIKey DOAKLVKFURWEDJ-OFNKPWESSA-A Marvin 26.1 7 2026-09-18 -C12014 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 -C12014 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 -C12014 InChIKey XJHXLMVKYIVZTE-LOALFDMRSA-J Marvin 26.1 7 2026-09-18 -C12016 SMILE [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 -C12016 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 -C12016 InChIKey HRGFAEUWEMDRRZ-QLRHZSCISA-F Marvin 26.1 7 2026-09-18 -C12017 SMILE CC(O)C1C2C(C)C(SC3NC(CS3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-18 -C12017 InChI InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-2 C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-18 -C12017 InChIKey WQQHQJCEAFGLEA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12018 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3nc(cs3)-c3cc[n+](CC([O-])=N)cc3)=C(N2C1=O)C([O-])=O C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-18 -C12018 InChI InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p-1/t9-,10-,14-,15-/m1/s1 C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-18 -C12018 InChIKey RRTBMNWYYYTAEH-XEQNPHJVSA-M Marvin 26.1 7 2026-09-18 -C12019 SMILE CC(O)C1C2CC(=C(N2C1=O)C([O-])=O)c1ccc(cc1)-c1ccccc1 C21H18NO4 -1 Marvin 26.1 7 2026-09-18 -C12019 InChI InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)/p-1 C21H18NO4 -1 Marvin 26.1 7 2026-09-18 -C12019 InChIKey ANDVEUKOOBWYKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12020 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N=C([O-])O[C@]12C)OC\C=C\c1cnc2ccccc2c1 C42H59N3O10 0 Marvin 26.1 7 2026-09-18 -C12020 InChI InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1 C42H59N3O10 0 Marvin 26.1 7 2026-09-18 -C12020 InChIKey PENDGIOBPJLVBT-HMMOOPTJSA-N Marvin 26.1 7 2026-09-18 -C12021 SMILE C[C@@H]([NH3+])C(=O)OP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -C12021 InChI InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/t2-/m1/s1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -C12021 InChIKey HNBPGMZUKDCQEE-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -C12022 SMILE C[C@@H]([NH3+])P(=O)(C[C@H](C)C([O-])=O)OP([O-])([O-])=O C6H13NO7P2 -2 Marvin 26.1 7 2026-09-18 -C12022 InChI InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/t4-,5-,15?/m0/s1 C6H13NO7P2 -2 Marvin 26.1 7 2026-09-18 -C12022 InChIKey BAIYWTZQRMCJBV-FMMPLYQGSA-L Marvin 26.1 7 2026-09-18 -C12023 SMILE CCCCCCCCCCCc1ccc(\C=C2\N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-18 -C12023 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+ C25H35N3O 0 Marvin 26.1 7 2026-09-18 -C12023 InChIKey HIYSWASSDOXZLC-HKOYGPOVSA-N Marvin 26.1 7 2026-09-18 -C12024 SMILE CCCC1OC1C([O-])=N[C@@H](CO)C([O-])=N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])[C@@H](N=C([O-])[C@H](N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1ccc(O)cc1)[C@H](O)C([O-])=N)C(C)CC([O-])=O C67H64N14O26 -16 Marvin 26.1 7 2026-09-18 -C12024 InChI InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/p-16/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 C67H64N14O26 -16 Marvin 26.1 7 2026-09-18 -C12024 InChIKey XBPJBGYZBLYHLT-WSMHCRMLSA-A Marvin 26.1 7 2026-09-18 -C12025 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C(O)CC([O-])=O C9H18N2O5 0 Marvin 26.1 7 2026-09-18 -C12025 InChI InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16) C9H18N2O5 0 Marvin 26.1 7 2026-09-18 -C12025 InChIKey XMYUTJGBCFJNFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12026 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -C12026 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -C12026 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C12027 SMILE [NH3+][C@@H](CCCCCC(=O)C1CO1)C([O-])=O C10H17NO4 0 Marvin 26.1 7 2026-09-18 -C12027 InChI InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1 C10H17NO4 0 Marvin 26.1 7 2026-09-18 -C12027 InChIKey PFDHVDFPTKSEKN-JAVCKPHESA-N Marvin 26.1 7 2026-09-18 -C12029 SMILE C\C=C\C[C@@H](C)[C@@H](O)[C@H]([NH3+])C([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 -C12029 InChI InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 -C12029 InChIKey RPALEGQGCGCFCX-FIWMUJSFSA-N Marvin 26.1 7 2026-09-18 -C12030 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14 0 Marvin 26.1 7 2026-09-18 -C12032 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -C12032 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -C12032 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-18 -C12033 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 -C12033 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 -C12033 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C12034 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-18 -C12034 InChI InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/p-4/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-18 -C12034 InChIKey VHFGEBVPHAGQPI-LXKZPTCJSA-J Marvin 26.1 7 2026-09-18 -C12035 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-18 -C12035 InChI InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/p-6/t33-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-18 -C12035 InChIKey NUGCUVZKRIIKBF-CZABSZFKSA-H Marvin 26.1 7 2026-09-18 -C12036 SMILE C[C@@H]1O[C@H](C[C@](C)([NH2+]Cc2ccc(cc2)-c2ccc(Cl)cc2)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H]3c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1N=C([O-])[C@H](N=C3[O-])c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](N=C1[O-])C([O-])=O C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-18 -C12036 InChI InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/p-5/t28-,42-,49+,51-,53+,54+,55+,56-,57-,58+,59+,60+,61-,63+,64+,71-,72-/m0/s1 C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-18 -C12036 InChIKey AAPHCFFPXJQKHX-XDMXBEBWSA-I Marvin 26.1 7 2026-09-18 -C12037 SMILE CN1C(SC[C@H]1C([O-])=O)[C@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 -C12037 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13?/m1/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 -C12037 InChIKey NYBZAGXTZXPYND-GDVCOKDOSA-M Marvin 26.1 7 2026-09-18 -C12038 SMILE CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C([O-])=O C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-18 -C12038 InChI InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1 C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-18 -C12038 InChIKey JHYVWAMMAMCUIR-VQNLDRKJSA-M Marvin 26.1 7 2026-09-18 -C12039 SMILE C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 -C12039 InChI InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C27H41NO5S 0 Marvin 26.1 7 2026-09-18 -C12039 InChIKey XOZIUKBZLSUILX-GIQCAXHBSA-N Marvin 26.1 7 2026-09-18 -C12040 SMILE Cc1oc2nc1-c1nc(c(C)o1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC2CS1 C26H14N8O7S 0 Marvin 26.1 7 2026-09-18 -C12040 InChI InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3 C26H14N8O7S 0 Marvin 26.1 7 2026-09-18 -C12040 InChIKey YVSQVYZBDXIXCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12041 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C C66H77N13O13 -10 Marvin 26.1 7 2026-09-18 -C12041 InChI InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/p-10/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1 C66H77N13O13 -10 Marvin 26.1 7 2026-09-18 -C12041 InChIKey GSXRBRIWJGAPDU-BBVRJQLQSA-D Marvin 26.1 7 2026-09-18 -C12042 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@H](CCC[NH3+])C([O-])=N[C@H]1Cc2ccc(OC(=O)[C@@H](N=C([O-])[C@@H](Cc3ccc(O)cc3)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]3CCCN3C(=O)[C@@H](C)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](N=C1[O-])[C@@H](C)O)[C@@H](C)CC)cc2 C72H99N12O20 -11 Marvin 26.1 7 2026-09-18 -C12042 InChI InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/p-11/t42-,43+,44+,48+,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1 C72H99N12O20 -11 Marvin 26.1 7 2026-09-18 -C12042 InChIKey CUOJDWBMJMRDHN-VIHUIGFUSA-C Marvin 26.1 7 2026-09-18 -C12043 SMILE CC(C)CCCCCCCCC[C@@H]1CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](CC(C)C)C(=O)O1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-18 -C12043 InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/p-9/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-18 -C12043 InChIKey NJGWOFRZMQRKHT-WGVNQGGSSA-E Marvin 26.1 7 2026-09-18 -C12044 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -C12044 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -C12044 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -C12045 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -C12045 InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/p-1/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -C12045 InChIKey OPQNCARIZFLNLF-JBHFWYGFSA-M Marvin 26.1 7 2026-09-18 -C12046 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C12046 InChI InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C12046 InChIKey GHOXVFYORXUCPY-PKMGYIMSSA-G Marvin 26.1 7 2026-09-18 -C12047 SMILE [Na].CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C([O-])=O)O2)O[C@H]1C C47H77NaO14 -1 Marvin 26.1 7 2026-09-18 -C12047 InChI InChI=1S/C47H78O14.Na.H/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42;;/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52);;/p-1/b24-17+;;/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+;;/m1../s1 C47H77NaO14 -1 Marvin 26.1 7 2026-09-18 -C12047 InChIKey CYGWTJMCJJCQOD-YIQDADEHSA-M Marvin 26.1 7 2026-09-18 -C12048 SMILE COC1=CC(=O)c2c(O)c3C(O)C4(Oc3c(O)c2C1=O)Oc1c(O)c2C(=O)OC(C)=Cc2cc1C1OC41 C25H16O12 0 Marvin 26.1 7 2026-09-18 -C12048 InChI InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3 C25H16O12 0 Marvin 26.1 7 2026-09-18 -C12048 InChIKey MRNNMFMPNANLHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12049 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-18 -C12049 InChI InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/p+1/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 C35H34NO12 1 Marvin 26.1 7 2026-09-18 -C12049 InChIKey QZGIWPZCWHMVQL-UIYAJPBUSA-O Marvin 26.1 7 2026-09-18 -C12050 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 -C12050 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 -C12050 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-18 -C12051 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-18 -C12051 InChI InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/p-4/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1 C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-18 -C12051 InChIKey MQGFYNRGFWXAKA-GXSYYHJRSA-J Marvin 26.1 7 2026-09-18 -C12052 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H](C(C)C)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-18 -C12052 InChI InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/p-4/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1 C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-18 -C12052 InChIKey IXZWXEVFYZMXCG-ZRBNMRFGSA-J Marvin 26.1 7 2026-09-18 -C12053 SMILE C\C=C1/N=C([O-])\[C@@H](N=C([O-])c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)C[C@@H](N=C([O-])c5csc/1n5)c1nc(cs1)C([O-])=N2)c4c3C)-c1nc(cs1)C(O)=NC(=C)C([O-])=N)[C@@H](C)O C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-18 -C12053 InChI InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/p-5/b23-5-/t20-,25-,31+,33?,36+/m1/s1 C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-18 -C12053 InChIKey OQAOHXRUMXWDLQ-HWXLCPHQSA-I Marvin 26.1 7 2026-09-18 -C12054 SMILE CCC(C)C1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)OC(C)[C@@H]2N=C([O-])c3csc(n3)[C@H](N=C([O-])C3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@@]3(CCC(=NC3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])C(C)N=C([O-])C(=C)N=C([O-])C(C)N=C1[O-])[C@@H](C)O)C(C)(O)C(C)O)C(C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 -C12054 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26?,30?,31?,32?,33-,34?,35?,39-,45?,47?,48+,49+,51+,52?,53+,71?,72+/m1/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 -C12054 InChIKey NSFFHOGKXHRQEW-AWGSRIGVSA-F Marvin 26.1 7 2026-09-18 -C12055 SMILE CO[C@H]1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/[C@@H](N=C([O-])c2csc(n2)-c2ccc(nc2-c2coc(n2)C(=C)N=C([O-])C(=C)N=C([O-])c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)[C@@H](C)O C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-18 -C12055 InChI InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/p-8/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1 C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-18 -C12055 InChIKey HLGFNEKJPGHMHW-WQQXHNPUSA-F Marvin 26.1 7 2026-09-18 -C12056 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 -C12056 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 -C12056 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-18 -C12057 SMILE C[C@H](N=C([O-])[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](N=C([O-])[C@@H]2[C@H](O)CCN2C(=O)C([NH3+])CO)C([O-])=N1)C([O-])=O C26H32N5O12S -3 Marvin 26.1 7 2026-09-18 -C12057 InChI InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/p-3/t11-,13?,14-,15-,16+,20-/m0/s1 C26H32N5O12S -3 Marvin 26.1 7 2026-09-18 -C12057 InChIKey HMHQWJDFNVJCHA-ZPGBQQFCSA-K Marvin 26.1 7 2026-09-18 -C12058 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-18 -C12058 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 -C12058 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-18 -C12059 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12059 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12059 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12062 SMILE CN([C@@H](CCC[NH3+])C([O-])=[NH+]c1ccc2ccccc2c1)C(=O)[C@@H]([NH3+])Cc1ccccc1 C25H32N4O2 2 Marvin 26.1 7 2026-09-18 -C12062 InChI InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1 C25H32N4O2 2 Marvin 26.1 7 2026-09-18 -C12062 InChIKey WTQHFOVGYYYXQG-GOTSBHOMSA-P Marvin 26.1 7 2026-09-18 -C12064 SMILE CC(=O)Oc1cccc(O)c1 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C12064 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C12064 InChIKey ZZPKZRHERLGEKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12065 SMILE CC[NH+](CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@@H](C)CC3 C28H48NO4S 1 Marvin 26.1 7 2026-09-18 -C12065 InChI InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/p+1/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1 C28H48NO4S 1 Marvin 26.1 7 2026-09-18 -C12065 InChIKey UURAUHCOJAIIRQ-OTIUGTKVSA-O Marvin 26.1 7 2026-09-18 -C12066 SMILE CC(C)C([NH3+])C([O-])=NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)C(C)CC3 C31H52N2O5S 0 Marvin 26.1 7 2026-09-18 -C12066 InChI InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1 C31H52N2O5S 0 Marvin 26.1 7 2026-09-18 -C12066 InChIKey LLYYNOVSVPBRGV-NFQTWZMKSA-N Marvin 26.1 7 2026-09-18 -C12067 SMILE C[NH+](C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H18NO5 1 Marvin 26.1 7 2026-09-18 -C12067 InChI InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-18 -C12067 InChIKey UNIOAPGQAGSMOR-PVFLNQBWSA-O Marvin 26.1 7 2026-09-18 -C12068 SMILE COCc1sc2nc1C(O)=NCC([O-])=NC(C(O)c1ccccc1)c1nc(cs1)-c1nc(cs1)-c1nc(ccc1-c1nc(cs1)C([O-])=NC(CC([O-])=NC)c1nc(c(C)s1)C([O-])=NC2C(C)C)-c1nc(cs1)C1=NC(CO1)C(=O)N1CCCC1C([O-])=N C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-18 -C12068 InChI InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/p-5 C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-18 -C12068 InChIKey JMDULECOHIXMNX-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C12069 SMILE O\C=C\C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 -C12069 InChI InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/b2-1+ C3H3O3 -1 Marvin 26.1 7 2026-09-18 -C12069 InChIKey ZJKIBABOSPFBNO-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -C12070 SMILE CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(C)=C\C=C\C(\C)=C\C(O)\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O C47H66O13 0 Marvin 26.1 7 2026-09-18 -C12070 InChI 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InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/p+1/t13-,16-,17+,18+/m0/s1 C18H20NO5 1 Marvin 26.1 7 2026-09-18 -C12166 InChIKey BIGUPJIJZYZJMV-VIBAHUMZSA-O Marvin 26.1 7 2026-09-18 -C12167 SMILE COc1cc2[C@@H](C[NH+](C)Cc2cc1O)c1ccc(O)cc1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C12167 InChI InChI=1S/C17H19NO3/c1-18-9-12-7-16(20)17(21-2)8-14(12)15(10-18)11-3-5-13(19)6-4-11/h3-8,15,19-20H,9-10H2,1-2H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C12167 InChIKey VXXVFIKKBBVGIR-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -C12168 SMILE COc1c2OCOc2cc2c1C[NH+]1CC[C@]22[C@H]3O[C@H]3[C@H](O)C[C@@H]12 C17H20NO5 1 Marvin 26.1 7 2026-09-18 -C12168 InChI InChI=1S/C17H19NO5/c1-20-13-8-6-18-3-2-17(9(8)4-11-15(13)22-7-21-11)12(18)5-10(19)14-16(17)23-14/h4,10,12,14,16,19H,2-3,5-7H2,1H3/p+1/t10-,12-,14+,16+,17+/m1/s1 C17H20NO5 1 Marvin 26.1 7 2026-09-18 -C12168 InChIKey HHEOZJCKMANJQV-CUQLUGJVSA-O Marvin 26.1 7 2026-09-18 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InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17-,18+,19-,20-/m1/s1 C20H24NO6 1 Marvin 26.1 7 2026-09-18 -C12171 InChIKey IUKYXZADSGGCJJ-UJXPUUNTSA-O Marvin 26.1 7 2026-09-18 -C12172 SMILE COc1ccc2C[NH+](C)C[C@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24 C17H22NO4 1 Marvin 26.1 7 2026-09-18 -C12172 InChI InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/p+1/t11-,13+,14-,17-/m1/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-18 -C12172 InChIKey YLFKDWVECRVHGB-ABYLEIOUSA-O Marvin 26.1 7 2026-09-18 -C12173 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C12173 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C12173 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 2026-09-18 -C12174 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3O C17H20NO5 1 Marvin 26.1 7 2026-09-18 -C12174 InChI InChI=1S/C17H19NO5/c1-21-9-2-3-17-11-6-13-12(22-8-23-13)5-10(11)16(20)18(7-15(17)19)14(17)4-9/h2-3,5-6,9,14-16,19-20H,4,7-8H2,1H3/p+1/t9-,14+,15+,16?,17+/m1/s1 C17H20NO5 1 Marvin 26.1 7 2026-09-18 -C12174 InChIKey ZSTPNQLNQBRLQF-MTJLQIHRSA-O Marvin 26.1 7 2026-09-18 -C12176 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -C12176 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -C12176 InChIKey MHOUUNHTVCQAIF-HRFOQIDISA-M Marvin 26.1 7 2026-09-18 -C12177 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H33NO6 0 Marvin 26.1 7 2026-09-18 -C12177 InChI InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C25H33NO6 0 Marvin 26.1 7 2026-09-18 -C12177 InChIKey YGIOUPVSUFMGBC-DTHPZREMSA-N Marvin 26.1 7 2026-09-18 -C12178 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@@H]3OC(=O)c4cc5OCOc5cc4[C@@]23C=C1 C18H20NO5 1 Marvin 26.1 7 2026-09-18 -C12178 InChI InChI=1S/C18H19NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-16H,5,8-9H2,1-2H3/p+1/t10-,15+,16+,18+/m1/s1 C18H20NO5 1 Marvin 26.1 7 2026-09-18 -C12178 InChIKey YEISBJOTHHFANE-NJVUAGGXSA-O Marvin 26.1 7 2026-09-18 -C12179 SMILE CO[C@H]1C[C@@H]2[NH+](C)C[C@]3(O)OCc4cc5OCOc5cc4[C@@]23C=C1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 -C12179 InChI InChI=1S/C18H21NO5/c1-19-9-18(20)17(4-3-12(21-2)6-16(17)19)13-7-15-14(22-10-23-15)5-11(13)8-24-18/h3-5,7,12,16,20H,6,8-10H2,1-2H3/p+1/t12-,16+,17+,18+/m1/s1 C18H22NO5 1 Marvin 26.1 7 2026-09-18 -C12179 InChIKey YLWAQARRNQVEHD-IEGACIPQSA-O Marvin 26.1 7 2026-09-18 -C12180 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=C[C@@H](O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C12180 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C12180 InChIKey TZTBAJFJEZRQCV-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 -C12181 SMILE CNc1ccccc1-c1cc2OCOc2cc1CO C15H15NO3 0 Marvin 26.1 7 2026-09-18 -C12181 InChI InChI=1S/C15H15NO3/c1-16-13-5-3-2-4-11(13)12-7-15-14(18-9-19-15)6-10(12)8-17/h2-7,16-17H,8-9H2,1H3 C15H15NO3 0 Marvin 26.1 7 2026-09-18 -C12181 InChIKey GSEKYIWUAPZIEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12182 SMILE C1Oc2cc3cnc4ccccc4c3cc2O1 C14H9NO2 0 Marvin 26.1 7 2026-09-18 -C12182 InChI InChI=1S/C14H9NO2/c1-2-4-12-10(3-1)11-6-14-13(16-8-17-14)5-9(11)7-15-12/h1-7H,8H2 C14H9NO2 0 Marvin 26.1 7 2026-09-18 -C12182 InChIKey RFILRSDHWIIIMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12183 SMILE CO[C@H]1C[C@@H]2N(C)C(=O)[C@H]3N(CCc4ccc(O)cc4)Cc4cc5OCOc5cc4[C@@]23C=C1 C26H28N2O5 0 Marvin 26.1 7 2026-09-18 -C12183 InChI InChI=1S/C26H28N2O5/c1-27-23-12-19(31-2)7-9-26(23)20-13-22-21(32-15-33-22)11-17(20)14-28(24(26)25(27)30)10-8-16-3-5-18(29)6-4-16/h3-7,9,11,13,19,23-24,29H,8,10,12,14-15H2,1-2H3/t19-,23+,24-,26+/m1/s1 C26H28N2O5 0 Marvin 26.1 7 2026-09-18 -C12183 InChIKey MNZZTIOCKJEHEP-XVZHEKKHSA-N Marvin 26.1 7 2026-09-18 -C12184 SMILE CO[C@@H]1[C@@H](O)[C@@H]2[C@@H]3[NH+](CC=C3[C@H]1O)Cc1cc(OC)c(OC)cc21 C18H24NO5 1 Marvin 26.1 7 2026-09-18 -C12184 InChI InChI=1S/C18H23NO5/c1-22-12-6-9-8-19-5-4-10-15(19)14(11(9)7-13(12)23-2)17(21)18(24-3)16(10)20/h4,6-7,14-18,20-21H,5,8H2,1-3H3/p+1/t14-,15+,16+,17-,18-/m0/s1 C18H24NO5 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-18 -C12187 InChIKey CKAHWDNDUGDSLE-ARLBYUKCSA-O Marvin 26.1 7 2026-09-18 -C12188 SMILE COc1cc2c[n+]3CCc4cccc(c34)c2cc1OC C17H16NO2 1 Marvin 26.1 7 2026-09-18 -C12188 InChI InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1 C17H16NO2 1 Marvin 26.1 7 2026-09-18 -C12188 InChIKey DYLVVAHQPYKZRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12189 SMILE [O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23 C16H11NO3 0 Marvin 26.1 7 2026-09-18 -C12189 InChI InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2 C16H11NO3 0 Marvin 26.1 7 2026-09-18 -C12189 InChIKey DFQOXFIPAAMFAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12190 SMILE COc1cc2[C@H]3[C@@H]4[NH+](C)CCC4=CC[C@H]3OC(=O)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12190 InChI InChI=1S/C17H19NO4/c1-18-6-5-9-3-4-13-15(16(9)18)10-8-14(21-2)12(19)7-11(10)17(20)22-13/h3,7-8,13,15-16,19H,4-6H2,1-2H3/p+1/t13-,15-,16-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12190 InChIKey VLDOBKJPRUQEEC-FVQBIDKESA-O Marvin 26.1 7 2026-09-18 -C12191 SMILE CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@@H]3O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12191 InChI InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16+,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12191 InChIKey VCFGXYUXSWZFDE-GEMNNEOKSA-O Marvin 26.1 7 2026-09-18 -C12192 SMILE CO[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1[C@H]3O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12192 InChI InChI=1S/C17H19NO4/c1-20-10-2-3-17-4-5-18(15(17)6-10)16(19)11-7-13-14(8-12(11)17)22-9-21-13/h2-3,7-8,10,15-16,19H,4-6,9H2,1H3/p+1/t10-,15+,16-,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12192 InChIKey VCFGXYUXSWZFDE-SQBBPKDDSA-O Marvin 26.1 7 2026-09-18 -C12193 SMILE O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C12193 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C12193 InChIKey RPAORVSEYNOMBR-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 -C12194 SMILE OC1C[NH+]2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -C12194 InChI InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15?,16+/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -C12194 InChIKey KWAOMPWGIIXDPH-UJONCCOVSA-O Marvin 26.1 7 2026-09-18 -C12195 SMILE COc1cc2C[NH+]3CC[C@]4([C@H]5O[C@H]5CCC34)c2cc1OC C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C12195 InChI InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15?,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -C12195 InChIKey RAWVDDAJSCCYHU-CSJRWYNFSA-O Marvin 26.1 7 2026-09-18 -C12196 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-18 -C12196 InChI InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1 C44H36N2O9 0 Marvin 26.1 7 2026-09-18 -C12196 InChIKey MQZDOSAHCDNWQT-JHOUSYSJSA-N Marvin 26.1 7 2026-09-18 -C12197 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-18 -C12197 InChI 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InChI=1S/C20H32O6/c1-5-15-11-13(2)16(21)10-8-6-7-9-14(3)26-18(23)12-17(22)20(25-4)19(15)24/h6-8,10,13-15,17,19-20,22,24H,5,9,11-12H2,1-4H3/b7-6+,10-8+/t13-,14-,15+,17-,19+,20+/m1/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 -C12202 InChIKey VWVDRJWACDDRKD-SECFAUQFSA-N Marvin 26.1 7 2026-09-18 -C12203 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(O)c1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C12203 InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C12203 InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-I Marvin 26.1 7 2026-09-18 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InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -C12211 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 -C12212 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C12212 InChI InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C12212 InChIKey BQCCAEOLPYCBAE-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 -C12213 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C12213 InChI InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C12213 InChIKey FNLHPZUNSZDBLN-CBPJZXOFSA-M Marvin 26.1 7 2026-09-18 -C12214 SMILE [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC1(O)CO C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C12214 InChI InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -C12214 InChIKey KYORZMSTOXVELJ-VRPWFDPXSA-M Marvin 26.1 7 2026-09-18 -C12215 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=[NH2+] C4H9NO6P -1 Marvin 26.1 7 2026-09-18 -C12215 InChI InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C4H9NO6P -1 Marvin 26.1 7 2026-09-18 -C12215 InChIKey PXPUXFCEGUOIKX-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 -C12216 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)N(O)CCCCC(N=C([O-])C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC([O-])=NC1CCCCN(O)C1=O C44H67N5O10 -2 Marvin 26.1 7 2026-09-18 -C12216 InChI InChI=1S/C44H69N5O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-40(52)48(56)29-22-21-26-36(46-41(53)37-32-58-42(47-37)34-24-18-19-27-38(34)50)44(55)59-33(2)31-39(51)45-35-25-20-23-30-49(57)43(35)54/h17-19,24,27-28,33,35-37,50,56-57H,3-16,20-23,25-26,29-32H2,1-2H3,(H,45,51)(H,46,53)/p-2/b28-17+ C44H67N5O10 -2 Marvin 26.1 7 2026-09-18 -C12216 InChIKey DQMISKWZRFJSGS-OGLMXYFKSA-L Marvin 26.1 7 2026-09-18 -C12217 SMILE [Fe].[C]#N.[C]#N.[C]#N C3FeN3 0 Marvin 26.1 7 2026-09-18 -C12217 InChI InChI=1S/3CN.Fe/c3*1-2; C3FeN3 0 Marvin 26.1 7 2026-09-18 -C12217 InChIKey PANJMBIFGCKWBY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12218 SMILE [Fe].[C]#N.[C]#N C2FeN2 0 Marvin 26.1 7 2026-09-18 -C12218 InChI InChI=1S/2CN.Fe/c2*1-2; C2FeN2 0 Marvin 26.1 7 2026-09-18 -C12218 InChIKey NAVJNPDLSKEXSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12219 SMILE C[C@H]1OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C([O-])CN=C(O)c1cccc(O)c1O C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 -C12219 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 -C12219 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-18 -C12220 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 -C12220 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 -C12220 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -C12221 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 Marvin 26.1 7 2026-09-18 -C12221 InChI InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 C20H25N3O6 0 Marvin 26.1 7 2026-09-18 -C12221 InChIKey QTARRKFUMCSVOF-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C12222 SMILE CN1C(=O)c2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H13NO5 0 Marvin 26.1 7 2026-09-18 -C12222 InChI InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3 C20H13NO5 0 Marvin 26.1 7 2026-09-18 -C12222 InChIKey UFHGABBBZRPRJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12223 SMILE COc1ccc2-c3ccc4cc(OC)c(OC)cc4c3N(C)[C@@H](CC([O-])=O)c2c1OC C24H24NO6 -1 Marvin 26.1 7 2026-09-18 -C12223 InChI InChI=1S/C24H25NO6/c1-25-17(12-21(26)27)22-14(8-9-18(28-2)24(22)31-5)15-7-6-13-10-19(29-3)20(30-4)11-16(13)23(15)25/h6-11,17H,12H2,1-5H3,(H,26,27)/p-1/t17-/m0/s1 C24H24NO6 -1 Marvin 26.1 7 2026-09-18 -C12223 InChIKey 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C12H22CuO14 0 Marvin 26.1 7 2026-09-18 -C12278 InChI InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12H22CuO14 0 Marvin 26.1 7 2026-09-18 -C12278 InChIKey OCUCCJIRFHNWBP-IYEMJOQQSA-L Marvin 26.1 7 2026-09-18 -C12280 SMILE CCCCCCC(C\C=C/CCCCCCCC(=O)OC)OC(C)=O C21H38O4 0 Marvin 26.1 7 2026-09-18 -C12280 InChI InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11- C21H38O4 0 Marvin 26.1 7 2026-09-18 -C12280 InChIKey CMOYPQWMTBSLJK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 -C12283 SMILE [O-]C1=NS(=O)(=O)c2ccccc12 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 -C12283 InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 -C12283 InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12284 SMILE [Na+].[O-]C1=NS(=O)(=O)c2ccccc12 C7H4NNaO3S 0 Marvin 26.1 7 2026-09-18 -C12284 InChI 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26.1 7 2026-09-18 -C12308 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O5 -1 Marvin 26.1 7 2026-09-18 -C12308 InChI InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 -C12308 InChIKey KSBJAONOPKRVRR-YTJHIPEWSA-M Marvin 26.1 7 2026-09-18 -C12309 SMILE CC(O[*])c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C30H19N4O5 -2 Marvin 26.1 7 2026-09-18 -C12310 SMILE CC(OC(=O)c1c(C)cccc1O)c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C38H26N4O7 -2 Marvin 26.1 7 2026-09-18 -C12310 InChI InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/p-2 C38H26N4O7 -2 Marvin 26.1 7 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InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12318 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-18 -C12319 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12319 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12319 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-18 -C12320 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12320 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12320 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-18 -C12321 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12321 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12321 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 -C12322 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12322 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12322 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 -C12323 SMILE [NH3+][C@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C12323 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C12323 InChIKey LJCWONGJFPCTTL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C12324 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C12324 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C12324 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -C12325 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 -C12325 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 -C12325 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12326 SMILE COc1cc2CC[NH+]3Cc4c(CC3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C12326 InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -C12326 InChIKey KNWVMRVOBAFFMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12327 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12327 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -C12327 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12328 SMILE COc1ccc(CC2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C12328 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C12328 InChIKey BHLYRWXGMIUIHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12329 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C12329 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -C12329 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12330 SMILE Oc1ccc2CC3N(CCc4cc(O)c(O)cc34)Cc2c1O C17H17NO4 0 Marvin 26.1 7 2026-09-18 -C12330 InChI InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2 C17H17NO4 0 Marvin 26.1 7 2026-09-18 -C12330 InChIKey TVKAUFJQMRSZFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12331 SMILE Oc1cc2CC[n+]3cc4c([O-])c(O)ccc4cc3-c2cc1O C17H13NO4 0 Marvin 26.1 7 2026-09-18 -C12331 InChI InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22) C17H13NO4 0 Marvin 26.1 7 2026-09-18 -C12331 InChIKey DAHMYCXNJSCLGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12332 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C26H31NO4 0 Marvin 26.1 7 2026-09-18 -C12332 InChI InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1 C26H31NO4 0 Marvin 26.1 7 2026-09-18 -C12332 InChIKey GBZJQQUISHXMFL-YNFQZBBQSA-N Marvin 26.1 7 2026-09-18 -C12333 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)[C@@]1(O)CC[C@H](O)CC1 C26H36NO6 -1 Marvin 26.1 7 2026-09-18 -C12333 InChI InChI=1S/C26H36NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32H,5,10-14H2,1-4H3/q-1/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1 C26H36NO6 -1 Marvin 26.1 7 2026-09-18 -C12333 InChIKey QQRXJJYMLPMZPS-FOBKFMRFSA-N Marvin 26.1 7 2026-09-18 -C12334 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(C(O)c2ccc(O)cc2)C1=O C26H32NO5 -1 Marvin 26.1 7 2026-09-18 -C12334 InChI InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/p-1/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1 C26H32NO5 -1 Marvin 26.1 7 2026-09-18 -C12334 InChIKey NKHVQSJVSMTQID-YNUTZCEOSA-M Marvin 26.1 7 2026-09-18 -C12335 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(Cc2ccc(O)cc2)C1=O C26H32NO4 -1 Marvin 26.1 7 2026-09-18 -C12335 InChI InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/p-1/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1 C26H32NO4 -1 Marvin 26.1 7 2026-09-18 -C12335 InChIKey OHRSQSHXRITGEV-WNHHMECXSA-M Marvin 26.1 7 2026-09-18 -C12336 SMILE COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)[NH2+][C@H](C)c2c1O C24H28NO3 1 Marvin 26.1 7 2026-09-18 -C12336 InChI InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/p+1/t14-,15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-18 -C12336 InChIKey MXIZZLBQRBAZEX-HUUCEWRRSA-O Marvin 26.1 7 2026-09-18 -C12337 SMILE COc1cc(C)c(-c2ccc(O)c3[C@@H](C)[NH2+][C@H](C)Cc23)c2cccc(O)c12 C23H26NO3 1 Marvin 26.1 7 2026-09-18 -C12337 InChI InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1 C23H26NO3 1 Marvin 26.1 7 2026-09-18 -C12337 InChIKey NALOMJPIDNQZKW-ZIAGYGMSSA-O Marvin 26.1 7 2026-09-18 -C12338 SMILE COc1cc(C)cc2c(ccc(O)c12)-c1c(O)cc(O)c2[C@@H](C)[NH2+][C@H](C)Cc12 C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12338 InChI InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12338 InChIKey JOXWHCNNDTWJPX-CHWSQXEVSA-O Marvin 26.1 7 2026-09-18 -C12339 SMILE COc1cc(CO)c(-c2ccc3C[C@@H](C)[NH2+][C@H](C)c3c2O)c2cccc(O)c12 C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12339 InChI InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12339 InChIKey ZQSUAGVTKAZDJV-CHWSQXEVSA-O Marvin 26.1 7 2026-09-18 -C12340 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1c(C)cc2cccc(OC)c2c1O C26H32NO4 1 Marvin 26.1 7 2026-09-18 -C12340 InChI InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1 C26H32NO4 1 Marvin 26.1 7 2026-09-18 -C12340 InChIKey BHQAJMGEYYHIGV-JKSUJKDBSA-O Marvin 26.1 7 2026-09-18 -C12341 SMILE COc1cc(C)cc2ccc(c(O)c12)-c1ccc2[C@@H](O)[C@@H](C)[NH2+][C@H](C)c2c1O C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12341 InChI InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-18 -C12341 InChIKey NNCITNDNYQWFCU-ZNLKAECVSA-O Marvin 26.1 7 2026-09-18 -C12342 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1ccc(OC)c2c(OC)cc(C)cc12 C27H34NO4 1 Marvin 26.1 7 2026-09-18 -C12342 InChI InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1 C27H34NO4 1 Marvin 26.1 7 2026-09-18 -C12342 InChIKey PMARDQMILVWQBL-DLBZAZTESA-O Marvin 26.1 7 2026-09-18 -C12343 SMILE C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O C11H12O3 0 Marvin 26.1 7 2026-09-18 -C12343 InChI InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-18 -C12343 InChIKey YUPNHTWYVBHLMG-KSBSHMNSSA-N Marvin 26.1 7 2026-09-18 -C12344 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-18 -C12344 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 -C12344 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12345 SMILE Cc1cc2cc(O)cc([O-])c2c(C)[nH+]1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C12345 InChI InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C12345 InChIKey NFCOBHKSUZDTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12346 SMILE Cc1cc2cccc(O)c2c(C)[nH+]1 C11H12NO 1 Marvin 26.1 7 2026-09-18 -C12346 InChI InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3/p+1 C11H12NO 1 Marvin 26.1 7 2026-09-18 -C12346 InChIKey VURVLXBBBLUBSZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12347 SMILE O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-18 -C12347 InChI InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/p-4/t3-,4+,5+/m0/s1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-18 -C12347 InChIKey VGYGUKCLUFVVQO-VPENINKCSA-J Marvin 26.1 7 2026-09-18 -C12348 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H17O8S 0 Marvin 26.1 7 2026-09-18 -C12349 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H19O8S 0 Marvin 26.1 7 2026-09-18 -C12350 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O8S 0 Marvin 26.1 7 2026-09-18 -C12351 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H19O9S 0 Marvin 26.1 7 2026-09-18 -C12352 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H21O9S 0 Marvin 26.1 7 2026-09-18 -C12353 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O9S 0 Marvin 26.1 7 2026-09-18 -C12354 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H21O10S 0 Marvin 26.1 7 2026-09-18 -C12355 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H23O10S 0 Marvin 26.1 7 2026-09-18 -C12356 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H25O10S 0 Marvin 26.1 7 2026-09-18 -C12357 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8S 0 Marvin 26.1 7 2026-09-18 -C12358 SMILE CCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H21O8S 0 Marvin 26.1 7 2026-09-18 -C12359 SMILE CCCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H23O8S 0 Marvin 26.1 7 2026-09-18 -C12360 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O9S 0 Marvin 26.1 7 2026-09-18 -C12361 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H23O9S 0 Marvin 26.1 7 2026-09-18 -C12362 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H25O9S 0 Marvin 26.1 7 2026-09-18 -C12363 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10S 0 Marvin 26.1 7 2026-09-18 -C12364 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10S 0 Marvin 26.1 7 2026-09-18 -C12365 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H27O10S 0 Marvin 26.1 7 2026-09-18 -C12366 SMILE CC(=O)c1c(O)c2c([O-])c3c(O)cc(O)cc3cc2cc1\C=C(\O)CC([O-])=O C20H14O8 -2 Marvin 26.1 7 2026-09-18 -C12366 InChI InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/p-2/b13-4+ C20H14O8 -2 Marvin 26.1 7 2026-09-18 -C12366 InChIKey DHOSUPJHLBTMAV-YIXHJXPBSA-L Marvin 26.1 7 2026-09-18 -C12367 SMILE Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H13O7 -1 Marvin 26.1 7 2026-09-18 -C12367 InChI InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C20H13O7 -1 Marvin 26.1 7 2026-09-18 -C12367 InChIKey BJSNGVYBQJIGRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12368 SMILE Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H11O8 -1 Marvin 26.1 7 2026-09-18 -C12368 InChI InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1 C20H11O8 -1 Marvin 26.1 7 2026-09-18 -C12368 InChIKey OXCNORDLEQIUCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12369 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 -C12369 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 -C12369 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12370 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(OC)cc4cc3C(=O)c2c1 C22H15O8 -1 Marvin 26.1 7 2026-09-18 -C12370 InChI InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/p-1 C22H15O8 -1 Marvin 26.1 7 2026-09-18 -C12370 InChIKey UBGPMJPFKHUCCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12371 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC C23H18O8 0 Marvin 26.1 7 2026-09-18 -C12371 InChI InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 C23H18O8 0 Marvin 26.1 7 2026-09-18 -C12371 InChIKey BXLGPMDGOMEFBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12372 SMILE CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H16O7 0 Marvin 26.1 7 2026-09-18 -C12372 InChI InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3 C19H16O7 0 Marvin 26.1 7 2026-09-18 -C12372 InChIKey WBICYHCOBLVBMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12373 SMILE COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H16O7 0 Marvin 26.1 7 2026-09-18 -C12373 InChI InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3 C21H16O7 0 Marvin 26.1 7 2026-09-18 -C12373 InChIKey FHUWFKLKKCQTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12374 SMILE Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H14O5 0 Marvin 26.1 7 2026-09-18 -C12374 InChI InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 C19H14O5 0 Marvin 26.1 7 2026-09-18 -C12374 InChIKey QZJGAJSUXRIADY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12375 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H14O8 0 Marvin 26.1 7 2026-09-18 -C12375 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 C21H14O8 0 Marvin 26.1 7 2026-09-18 -C12375 InChIKey RQYUIUSZANHVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12376 SMILE Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H12O6 0 Marvin 26.1 7 2026-09-18 -C12376 InChI InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3 C19H12O6 0 Marvin 26.1 7 2026-09-18 -C12376 InChIKey RZKZJERAFMFNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12377 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1 C20H14O6 0 Marvin 26.1 7 2026-09-18 -C12377 InChI InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3 C20H14O6 0 Marvin 26.1 7 2026-09-18 -C12377 InChIKey CXOLVKMMHKZPPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12378 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-18 -C12378 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-18 -C12378 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12379 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-18 -C12379 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-18 -C12379 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-18 -C12380 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C24H22O11 0 Marvin 26.1 7 2026-09-18 -C12380 InChI InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1 C24H22O11 0 Marvin 26.1 7 2026-09-18 -C12380 InChIKey QSPIPUXWSNFXCK-AGILITTLSA-N Marvin 26.1 7 2026-09-18 -C12381 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-18 -C12381 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-18 -C12381 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-18 -C12382 SMILE CC(=O)C1=C([O-])[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-18 -C12382 InChI InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/p-1/t10-,15-,20+/m0/s1 C20H15O9 -1 Marvin 26.1 7 2026-09-18 -C12382 InChIKey PVBMPOWPNVAEKO-KAFSRPFYSA-M Marvin 26.1 7 2026-09-18 -C12383 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-18 -C12383 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -C12383 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-18 -C12384 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-18 -C12384 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-18 -C12384 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-18 -C12385 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C33H37O15 -1 Marvin 26.1 7 2026-09-18 -C12385 InChI InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-18 -C12385 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-18 -C12386 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-18 -C12386 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 Marvin 26.1 7 2026-09-18 -C12386 InChIKey HEXWXHDQRMEJNB-QGYAIUEGSA-M Marvin 26.1 7 2026-09-18 -C12387 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C41H51O18 -1 Marvin 26.1 7 2026-09-18 -C12387 InChI InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/p-1/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1 C41H51O18 -1 Marvin 26.1 7 2026-09-18 -C12387 InChIKey CPBYUTXQMSKGLY-JUEXJKKASA-M Marvin 26.1 7 2026-09-18 -C12388 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C53H71O24 -1 Marvin 26.1 7 2026-09-18 -C12388 InChI 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2026-09-18 -C12425 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 -C12426 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 -C12426 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 -C12426 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 -C12427 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 -C12427 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 -C12427 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 -C12428 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 -C12428 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 -C12428 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-18 -C12429 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 -C12429 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 -C12429 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-18 -C12430 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 -C12430 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 -C12430 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 -C12431 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 -C12431 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 -C12431 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-18 -C12432 SMILE C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O C26H28NO10 1 Marvin 26.1 7 2026-09-18 -C12432 InChI InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1 C26H28NO10 1 Marvin 26.1 7 2026-09-18 -C12432 InChIKey XREUEWVEMYWFFA-CSKJXFQVSA-O Marvin 26.1 7 2026-09-18 -C12433 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O C27H32NO10 1 Marvin 26.1 7 2026-09-18 -C12433 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 -C12433 InChIKey HJEZFVLKJYFNQW-PRFXOSGESA-O Marvin 26.1 7 2026-09-18 -C12434 SMILE CC1=C2C(C[C@@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O C16H13O5 -1 Marvin 26.1 7 2026-09-18 -C12434 InChI InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O5 -1 Marvin 26.1 7 2026-09-18 -C12434 InChIKey HHXSOTFPYPQSBU-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -C12435 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5 -1 Marvin 26.1 7 2026-09-18 -C12435 InChI InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C16H15O5 -1 Marvin 26.1 7 2026-09-18 -C12435 InChIKey BGCANOPAKSHGIV-KCJUWKMLSA-M Marvin 26.1 7 2026-09-18 -C12436 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2=O C16H13O6 -1 Marvin 26.1 7 2026-09-18 -C12436 InChI InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H13O6 -1 Marvin 26.1 7 2026-09-18 -C12436 InChIKey ZCJHPTKRISJQTN-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 -C12437 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-18 -C12437 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 -C12437 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-18 -C12439 SMILE Cc1cc(O)c2C3=C(N4[C@@H]([*])C(=O)OC4c2c1)C(=O)c1c(O)cccc1C3=O C20H12NO6 0 Marvin 26.1 7 2026-09-18 -C12440 SMILE OC[C@@H]1CC[NH+]2CCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-18 -C12440 InChI InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-18 -C12440 InChIKey LOFDEIYZIAVXHE-YUMQZZPRSA-O Marvin 26.1 7 2026-09-18 -C12441 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H20NO10S 0 Marvin 26.1 7 2026-09-18 -C12442 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H22NO10S 0 Marvin 26.1 7 2026-09-18 -C12443 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12443 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C12443 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 -C12444 SMILE C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C12444 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,14-,17+/m1/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C12444 InChIKey WILFWCJMOXHLEQ-RUJHFGLSSA-K Marvin 26.1 7 2026-09-18 -C12446 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C12446 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14+/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C12446 InChIKey GLUZBIYLBPDBPE-DKYFYASOSA-K Marvin 26.1 7 2026-09-18 -C12447 SMILE C[C@@H]1O[C@@H](CC[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-18 -C12447 InChI InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,10-,11-,12+,13+,14+/m0/s1 C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-18 -C12447 InChIKey ANSAJFYVUGUZQP-QEHJDLSMSA-K Marvin 26.1 7 2026-09-18 -C12448 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-18 -C12448 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6?,7?,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-18 -C12448 InChIKey QIQNNBXHAYSQRY-ABIFROTESA-O Marvin 26.1 7 2026-09-18 -C12449 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-18 -C12449 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-18 -C12449 InChIKey PHMBVCPLDPDESM-GHNGIAPOSA-N Marvin 26.1 7 2026-09-18 -C12450 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -C12450 InChI InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t15?,16?,17-,18+,20-,22+,23+,24-,28+/m0/s1 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -C12450 InChIKey LWFFRRDSDGEAQK-ZSCOKQQMSA-J Marvin 26.1 7 2026-09-18 -C12451 SMILE CC(O)(CC([O-])=O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O C19H15O7 -1 Marvin 26.1 7 2026-09-18 -C12451 InChI InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1 C19H15O7 -1 Marvin 26.1 7 2026-09-18 -C12451 InChIKey MVEDBMGRQONWSQ-LJQANCHMSA-M Marvin 26.1 7 2026-09-18 -C12452 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-18 -C12452 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-18 -C12452 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12453 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-18 -C12453 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-18 -C12453 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12454 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-18 -C12454 InChI InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C15H18N3 1 Marvin 26.1 7 2026-09-18 -C12454 InChIKey COWQBMIVVHLMNO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12455 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 -C12455 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 -C12455 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12456 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-18 -C12456 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-18 -C12456 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12457 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 -C12457 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 -C12457 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12458 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 -C12458 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 -C12458 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12459 SMILE CC(C)=CCc1cc(C=O)ccc1O C12H14O2 0 Marvin 26.1 7 2026-09-18 -C12459 InChI InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3 C12H14O2 0 Marvin 26.1 7 2026-09-18 -C12459 InChIKey XHFURSFUHFDPTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12460 SMILE CC(C)=CCc1cc(ccc1O)C(O)[C@H]([NH3+])C(=O)S[*] C14H19NO3S 1 Marvin 26.1 7 2026-09-18 -C12461 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)S[*] C9H11NO2S 1 Marvin 26.1 7 2026-09-18 -C12462 SMILE [NH3+][C@@H](C(O)c1ccc(O)cc1)C(=O)S[*] C9H11NO3S 1 Marvin 26.1 7 2026-09-18 -C12463 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1 C9H8NO3S 0 Marvin 26.1 7 2026-09-18 -C12464 SMILE Cc1cc(ccc1O)C(=O)[C@H](N)C(=O)S[*] C10H10NO3S 0 Marvin 26.1 7 2026-09-18 -C12465 SMILE Cc1c(O)ccc(C(=O)[C@H](N)C(=O)S[*])c1O C10H10NO4S 0 Marvin 26.1 7 2026-09-18 -C12466 SMILE Cc1c(O)ccc2C([O-])=C(N)C(=O)Oc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C12466 InChI InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -C12466 InChIKey RYDWGVPXXFYEQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12467 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1O C9H8NO4S 0 Marvin 26.1 7 2026-09-18 -C12468 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -C12468 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -C12468 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12469 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -C12469 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -C12469 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12470 SMILE [*]SC(=O)[C@@H]1CCC[NH2+]1 C5H9NOS 1 Marvin 26.1 7 2026-09-18 -C12471 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -C12471 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -C12471 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12472 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 -C12472 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 -C12472 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-18 -C12473 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 -C12473 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 -C12473 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 -C12474 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -C12474 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -C12474 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12475 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -C12475 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -C12475 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 -C12476 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -C12476 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -C12476 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 -C12477 SMILE Cc1c(c[nH]c1C([O-])=O)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-18 -C12477 InChI InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2 C7H5NO4 -2 Marvin 26.1 7 2026-09-18 -C12477 InChIKey DVIKMLHVAWYDMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12478 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C([O-])=O C17H12N2O7 -2 Marvin 26.1 7 2026-09-18 -C12478 InChI InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/p-2 C17H12N2O7 -2 Marvin 26.1 7 2026-09-18 -C12478 InChIKey DBCRBUVJYHSJEQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12479 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O C27H19N3O10 -2 Marvin 26.1 7 2026-09-18 -C12479 InChI InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/p-2 C27H19N3O10 -2 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InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C12481 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 -C12482 SMILE [*]SC(=O)C1=CCCN1 C5H6NOS 0 Marvin 26.1 7 2026-09-18 -C12483 SMILE [*]SC(=O)c1ccc[nH]1 C5H4NOS 0 Marvin 26.1 7 2026-09-18 -C12484 SMILE Cc1ccc([nH]1)C(=O)S[*] C6H6NOS 0 Marvin 26.1 7 2026-09-18 -C12486 SMILE OB(O)O BH3O3 0 Marvin 26.1 7 2026-09-18 -C12486 InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H BH3O3 0 Marvin 26.1 7 2026-09-18 -C12486 InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12490 SMILE [Cl-].C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12 C23H28ClN 0 Marvin 26.1 7 2026-09-18 -C12490 InChI InChI=1S/C23H27N.ClH/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20;/h5-15H,16-17H2,1-4H3;1H C23H28ClN 0 Marvin 26.1 7 2026-09-18 -C12490 InChIKey LJBSAUIFGPSHCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12491 SMILE [O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C12491 InChI InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C12491 InChIKey QJBZDBLBQWFTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12505 SMILE O.O.O.O.O.O.O.[Mg++].[O-]S([O-])(=O)=O H14MgO11S 0 Marvin 26.1 7 2026-09-18 -C12505 InChI InChI=1S/Mg.H2O4S.7H2O/c;1-5(2,3)4;;;;;;;/h;(H2,1,2,3,4);7*1H2/q+2;;;;;;;;/p-2 H14MgO11S 0 Marvin 26.1 7 2026-09-18 -C12505 InChIKey WRUGWIBCXHJTDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12508 SMILE CC(C)[C@H]1CC[C@@H](CC1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=O C19H25NO3 -2 Marvin 26.1 7 2026-09-18 -C12508 InChI InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/p-2/t15-,16-,17-/m1/s1 C19H25NO3 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -C12525 InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N Marvin 26.1 7 2026-09-18 -C12531 SMILE CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1 C21H21NO2S 0 Marvin 26.1 7 2026-09-18 -C12531 InChI InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 C21H21NO2S 0 Marvin 26.1 7 2026-09-18 -C12531 InChIKey OGQICQVSFDPSEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12535 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C([O-])=O C8H15NO2 0 Marvin 26.1 7 2026-09-18 -C12535 InChI InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- C8H15NO2 0 Marvin 26.1 7 2026-09-18 -C12535 InChIKey GYDJEQRTZSCIOI-LJGSYFOKSA-N Marvin 26.1 7 2026-09-18 -C12537 SMILE O=C(OCc1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 -C12537 InChI InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 C14H12O2 0 Marvin 26.1 7 2026-09-18 -C12537 InChIKey SESFRYSPDFLNCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12538 SMILE [NH4+].[Cl-] ClH4N 0 Marvin 26.1 7 2026-09-18 -C12538 InChI InChI=1S/ClH.H3N/h1H;1H3 ClH4N 0 Marvin 26.1 7 2026-09-18 -C12538 InChIKey NLXLAEXVIDQMFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12539 SMILE [Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 C27H42ClNO2 0 Marvin 26.1 7 2026-09-18 -C12539 InChI InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1 C27H42ClNO2 0 Marvin 26.1 7 2026-09-18 -C12539 InChIKey UREZNYTWGJKWBI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12540 SMILE COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 -C12540 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 -C12540 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12552 SMILE CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 C28H41N3O3 0 Marvin 26.1 7 2026-09-18 -C12552 InChI InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 C28H41N3O3 0 Marvin 26.1 7 2026-09-18 -C12552 InChIKey FTLDJPRFCGDUFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12554 SMILE [K+].CC([O-])=O C2H3KO2 0 Marvin 26.1 7 2026-09-18 -C12554 InChI InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 C2H3KO2 0 Marvin 26.1 7 2026-09-18 -C12554 InChIKey SCVFZCLFOSHCOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12557 SMILE O.[Cl-].[Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-18 -C12557 InChI InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/p-2/b23-12-;;;/t13-,17-;;;/m1.../s1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-18 -C12557 InChIKey LRAJHPGSGBRUJN-OMIVUECESA-L Marvin 26.1 7 2026-09-18 -C12560 SMILE CS([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=N)NC(=O)c1ccc2ccccc2n1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-18 -C12560 InChI InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/p-3/t26-,27+,30-,31-,32-,33+;/m0./s1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-18 -C12560 InChIKey IRHXGOXEBNJUSN-YOXDLBRISA-K Marvin 26.1 7 2026-09-18 -C12564 SMILE [O-]C1=[NH+]c2cc(OCCCC[NH+]3CCN(CC3)c3cccc(Cl)c3Cl)ccc2CC1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-18 -C12564 InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/p+1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-18 -C12564 InChIKey CEUORZQYGODEFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12567 SMILE O.[Mg++] H2MgO 2 Marvin 26.1 7 2026-09-18 -C12567 InChI InChI=1S/Mg.H2O/h;1H2/q+2; H2MgO 2 Marvin 26.1 7 2026-09-18 -C12567 InChIKey SIERWFVYDSKSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12568 SMILE O.[K+] H2KO 1 Marvin 26.1 7 2026-09-18 -C12568 InChI InChI=1S/K.H2O/h;1H2/q+1; H2KO 1 Marvin 26.1 7 2026-09-18 -C12568 InChIKey KWYUFKZDYYNOTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12569 SMILE O.[Na+] H2NaO 1 Marvin 26.1 7 2026-09-18 -C12569 InChI InChI=1S/Na.H2O/h;1H2/q+1; H2NaO 1 Marvin 26.1 7 2026-09-18 -C12569 InChIKey HEMHJVSKTPXQMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12570 SMILE O.[Zn++] H2OZn 2 Marvin 26.1 7 2026-09-18 -C12570 InChI InChI=1S/H2O.Zn/h1H2;/q;+2 H2OZn 2 Marvin 26.1 7 2026-09-18 -C12570 InChIKey ZQCBNXKMJXYCKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12574 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccccc1)c1ccccn1 C20H23N2O4 -1 Marvin 26.1 7 2026-09-18 -C12574 InChI InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H23N2O4 -1 Marvin 26.1 7 2026-09-18 -C12574 InChIKey SSOXZAQUVINQSA-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 -C12580 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C([O-])=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O C20H26NO3 -1 Marvin 26.1 7 2026-09-18 -C12580 InChI InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/p-1/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 C20H26NO3 -1 Marvin 26.1 7 2026-09-18 -C12580 InChIKey KVJXBPDAXMEYOA-CXANFOAXSA-M Marvin 26.1 7 2026-09-18 -C12590 SMILE CCC(C([O-])=NC([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 -C12590 InChI InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-18 -C12590 InChIKey AJOQSQHYDOFIOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12599 SMILE OC[C@@H]1O[C@@H](CS1)N1C=C(F)C(=N)N=C1[O-] C8H9FN3O3S -1 Marvin 26.1 7 2026-09-18 -C12599 InChI InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/p-1/t5-,6+/m0/s1 C8H9FN3O3S -1 Marvin 26.1 7 2026-09-18 -C12599 InChIKey XQSPYNMVSIKCOC-NTSWFWBYSA-M Marvin 26.1 7 2026-09-18 -C12600 SMILE Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1 C19H14O5S 0 Marvin 26.1 7 2026-09-18 -C12600 InChI InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H C19H14O5S 0 Marvin 26.1 7 2026-09-18 -C12600 InChIKey BELBBZDIHDAJOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12603 SMILE [Na+].OC([O-])=O CHNaO3 0 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26.1 7 2026-09-18 -C12632 InChI InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-3/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 C27H23O18 -3 Marvin 26.1 7 2026-09-18 -C12632 InChIKey PBBVWJQPAZYQDB-DBFWEQBMSA-K Marvin 26.1 7 2026-09-18 -C12633 SMILE COc1cc(cc(O)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -C12633 InChI InChI=1S/C16H12O8/c1-23-11-3-6(2-9(19)13(11)20)16-15(22)14(21)12-8(18)4-7(17)5-10(12)24-16/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -C12633 InChIKey CFYMYCCYMJIYAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12634 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 -C12634 InChI 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InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/p-1/t8-,10-,11-,13-/m1/s1 C15H21FN3O6 -1 Marvin 26.1 7 2026-09-18 -C12650 InChIKey GAGWJHPBXLXJQN-UORFTKCHSA-M Marvin 26.1 7 2026-09-18 -C12656 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C12656 InChI InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C12656 InChIKey HYRKAAMZBDSJFJ-LFDBJOOHSA-N Marvin 26.1 7 2026-09-18 -C12661 SMILE CC(C)(CO)C(O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])C(O)C(C)(C)CO C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 -C12661 InChI InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/p-4 C22H38N4O8S2 -4 Marvin 26.1 7 2026-09-18 -C12661 InChIKey DJWYOLJPSHDSAL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C12662 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C42H70NO15 1 Marvin 26.1 7 2026-09-18 -C12662 InChI InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/p+1/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 C42H70NO15 1 Marvin 26.1 7 2026-09-18 -C12662 InChIKey XJSFLOJWULLJQS-NGVXBBESSA-O Marvin 26.1 7 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2026-09-18 -C12675 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C12675 InChI InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20) C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C12675 InChIKey BWSSMIJUDVUASQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12677 SMILE CC(O)C([O-])=O.CCOc1ccc2Nc3cc(N)ccc3C(=[NH2+])c2c1 C18H21N3O4 0 Marvin 26.1 7 2026-09-18 -C12677 InChI InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6) C18H21N3O4 0 Marvin 26.1 7 2026-09-18 -C12677 InChIKey IYLLULUTZPKQBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12679 SMILE [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18ClNO4 0 Marvin 26.1 7 2026-09-18 -C12679 InChI InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 C20H18ClNO4 0 Marvin 26.1 7 2026-09-18 -C12679 InChIKey VKJGBAJNNALVAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12685 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C12685 InChI InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-18 -C12685 InChIKey BOCUKUHCLICSIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12691 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CC#N)C2=O)C([O-])=O C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-18 -C12691 InChI InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-2/t9-,12-;/m1./s1 C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-18 -C12691 InChIKey GXCRUTWHNMMJEK-WYUVZMMLSA-L Marvin 26.1 7 2026-09-18 -C12695 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O C27H34F2O7 0 Marvin 26.1 7 2026-09-18 -C12695 InChI InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 C27H34F2O7 0 Marvin 26.1 7 2026-09-18 -C12695 InChIKey WYQPLTPSGFELIB-JTQPXKBDSA-N Marvin 26.1 7 2026-09-18 -C12712 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccc4CCCc4c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-18 -C12712 InChI InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-2/t18?,19-,20+,23-;/m1./s1 C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-18 -C12712 InChIKey QFWPXOXWAUAYAB-XZVIDJSISA-L Marvin 26.1 7 2026-09-18 -C12717 SMILE [Cl-].COc1ccc2C(=O)C(C)=C(Oc2c1C[NH+](C)C)c1ccccc1 C20H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C12717 InChI InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H C20H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C12717 InChIKey RCISIXJGNBXXPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12724 SMILE CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1 C24H32O4 0 Marvin 26.1 7 2026-09-18 -C12724 InChI InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 C24H32O4 0 Marvin 26.1 7 2026-09-18 -C12724 InChIKey ONKUMRGIYFNPJW-KIEAKMPYSA-N Marvin 26.1 7 2026-09-18 -C12729 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C23H29ClO4 0 Marvin 26.1 7 2026-09-18 -C12729 InChI InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 C23H29ClO4 0 Marvin 26.1 7 2026-09-18 -C12729 InChIKey QMBJSIBWORFWQT-DFXBJWIESA-N Marvin 26.1 7 2026-09-18 -C12739 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 -C12739 InChI InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16)/p-1/t3-,5-,6-,8-/m1/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-18 -C12739 InChIKey ZWAOHEXOSAUJHY-ZIYNGMLESA-M Marvin 26.1 7 2026-09-18 -C12750 SMILE CC(C)C(=O)OCC\C(SS\C(CCOC(=O)C(C)C)=C(\C)N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/C)N(CC1=CN=C(C)NC1=[NH2+])C=O C32H48N8O6S2 2 Marvin 26.1 7 2026-09-18 -C12750 InChI InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/p+2/b27-21-,28-22- C32H48N8O6S2 2 Marvin 26.1 7 2026-09-18 -C12750 InChIKey CKHJPWQVLKHBIH-ZDSKVHJSSA-P Marvin 26.1 7 2026-09-18 -C12753 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O C41H68NO15 1 Marvin 26.1 7 2026-09-18 -C12753 InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 C41H68NO15 1 Marvin 26.1 7 2026-09-18 -C12753 InChIKey LQCLVBQBTUVCEQ-QTFUVMRISA-O Marvin 26.1 7 2026-09-18 -C12755 SMILE C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 C20H23N2S 1 Marvin 26.1 7 2026-09-18 -C12755 InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1 C20H23N2S 1 Marvin 26.1 7 2026-09-18 -C12755 InChIKey HOKDBMAJZXIPGC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12766 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C3([NH3+])CCCCC3)C(=O)N2[C@H]1C([O-])=O C15H22N3O4S -1 Marvin 26.1 7 2026-09-18 -C12766 InChI InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/p-1/t8-,9+,11-/m1/s1 C15H22N3O4S -1 Marvin 26.1 7 2026-09-18 -C12766 InChIKey HGBLNBBNRORJKI-WCABBAIRSA-M Marvin 26.1 7 2026-09-18 -C12767 SMILE S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 C17H18N2S2 0 Marvin 26.1 7 2026-09-18 -C12767 InChI InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 C17H18N2S2 0 Marvin 26.1 7 2026-09-18 -C12767 InChIKey QFVAWNPSRQWSDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12768 SMILE [Br-].COC1CC(C[N+](C)(C)C1)=C(c1cccs1)c1cccs1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-18 -C12768 InChI InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-18 -C12768 InChIKey QTSXMEPZSHLZFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12786 SMILE [NH3+]C(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C24H45NO8 0 Marvin 26.1 7 2026-09-18 -C12786 InChI InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1 C24H45NO8 0 Marvin 26.1 7 2026-09-18 -C12786 InChIKey IYGXEHDCSOYNKY-RZHHZEQLSA-N Marvin 26.1 7 2026-09-18 -C12796 SMILE CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C C43H76NO16 1 Marvin 26.1 7 2026-09-18 -C12796 InChI InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/p+1/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 C43H76NO16 1 Marvin 26.1 7 2026-09-18 -C12796 InChIKey NSYZCCDSJNWWJL-YXOIYICCSA-O Marvin 26.1 7 2026-09-18 -C12798 SMILE [Cl-].CC(C)(C)[NH2+]CC(O)c1ccccc1Cl C12H19Cl2NO 0 Marvin 26.1 7 2026-09-18 -C12798 InChI InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H C12H19Cl2NO 0 Marvin 26.1 7 2026-09-18 -C12798 InChIKey RSLNRVYIRDVHLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12811 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C C21H32O 0 Marvin 26.1 7 2026-09-18 -C12811 InChI InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H32O 0 Marvin 26.1 7 2026-09-18 -C12811 InChIKey ATXHVCQZZJYMCF-XUDSTZEESA-N Marvin 26.1 7 2026-09-18 -C12814 SMILE [Br-].CC[N+]1(CC)CCC(C1C)=C(c1ccccc1)c1ccccc1 C22H28BrN 0 Marvin 26.1 7 2026-09-18 -C12814 InChI InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 C22H28BrN 0 Marvin 26.1 7 2026-09-18 -C12814 InChIKey UCGJZJXOPSNTGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12816 SMILE C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O C30H42O8 0 Marvin 26.1 7 2026-09-18 -C12816 InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C30H42O8 0 Marvin 26.1 7 2026-09-18 -C12816 InChIKey MYEJFUXQJGHEQK-ALRJYLEOSA-N Marvin 26.1 7 2026-09-18 -C12819 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -C12819 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -C12819 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-18 -C12829 SMILE CC(C)C(Br)C([O-])=NC([O-])=N C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-18 -C12829 InChI InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/p-2 C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-18 -C12829 InChIKey CMCCHHWTTBEZNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12831 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12831 InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H C6H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12831 InChIKey LZHZRJKVYOHNTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12832 SMILE O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl C6H5Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12832 InChI InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1 C6H5Cl3O2 0 Marvin 26.1 7 2026-09-18 -C12832 InChIKey REPDFJGEZLAWCC-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -C12833 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 -C12833 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-18 -C12833 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 -C12834 SMILE [O-]C(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1 C6HCl2O4 -1 Marvin 26.1 7 2026-09-18 -C12834 InChI InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/p-1/b4-3+ C6HCl2O4 -1 Marvin 26.1 7 2026-09-18 -C12834 InChIKey XJQKWSUIZRECMR-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -C12835 SMILE [O-]C(=O)C(Cl)C(=O)\C=C(\Cl)C([O-])=O C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-18 -C12835 InChI InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1+ C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-18 -C12835 InChIKey PLPVRWUZGSFJJB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -C12836 SMILE [O-]C(=O)CCC(=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C12836 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C12836 InChIKey YJYHEBUTQYISNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12837 SMILE O[C@@H]1C=CC=C(Cl)[C@@H]1O C6H7ClO2 0 Marvin 26.1 7 2026-09-18 -C12837 InChI InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 C6H7ClO2 0 Marvin 26.1 7 2026-09-18 -C12837 InChIKey CEKJBAXHIQWXBY-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -C12838 SMILE [O-]C(=O)\C=C1/OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -C12838 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3- C6H3O4 -1 Marvin 26.1 7 2026-09-18 -C12838 InChIKey AYFXPGXAZMFWNH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -C12839 SMILE O.OP([O-])([O-])=O.C1C[NH2+]CCN1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-18 -C12839 InChI InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2/p-1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-18 -C12839 InChIKey PMGABIJVFLPSLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12842 SMILE CN=C([O-])OCc1cccc(COC([O-])=NC)n1 C11H13N3O4 -2 Marvin 26.1 7 2026-09-18 -C12842 InChI InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)/p-2 C11H13N3O4 -2 Marvin 26.1 7 2026-09-18 -C12842 InChIKey YEKQSSHBERGOJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12849 SMILE Oc1ccc(cc1)S([O-])(=O)=O C6H5O4S -1 Marvin 26.1 7 2026-09-18 -C12849 InChI InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 -C12849 InChIKey FEPBITJSIHRMRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12853 SMILE CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-18 -C12853 InChI InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/p-1/t9-,10-/m1/s1 C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-18 -C12853 InChIKey OTVAEFIXJLOWRX-NXEZZACHSA-M Marvin 26.1 7 2026-09-18 -C12859 SMILE CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C23H32O3 0 Marvin 26.1 7 2026-09-18 -C12859 InChI InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 C23H32O3 0 Marvin 26.1 7 2026-09-18 -C12859 InChIKey RSEPBGGWRJCQGY-RBRWEJTLSA-N Marvin 26.1 7 2026-09-18 -C12862 SMILE [NH4+].[NH4+].[Pt++].OCC([O-])=O C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-18 -C12862 InChI InChI=1S/C2H4O3.2H3N.Pt/c3-1-2(4)5;;;/h3H,1H2,(H,4,5);2*1H3;/q;;;+2/p+1 C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-18 -C12862 InChIKey NOSYGQGJJZNNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12864 SMILE CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C([O-])=O)ccc12 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 -C12864 InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 -C12864 InChIKey MUTNCGKQJGXKEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12865 SMILE O=C(OCc1ccccc1)c1cccnc1 C13H11NO2 0 Marvin 26.1 7 2026-09-18 -C12865 InChI InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 C13H11NO2 0 Marvin 26.1 7 2026-09-18 -C12865 InChIKey KVYGGMBOZFWZBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12869 SMILE CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 C16H26NO4S 1 Marvin 26.1 7 2026-09-18 -C12869 InChI InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 C16H26NO4S 1 Marvin 26.1 7 2026-09-18 -C12869 InChIKey DYZJXZOQQRXDLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C12871 SMILE CC(C)[C@H](N1CCC[NH+]=C1O)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])COc1c(C)cccc1C)Cc1ccccc1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-18 -C12871 InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/p-1/t30-,31-,32-,34-/m0/s1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-18 -C12871 InChIKey KJHKTHWMRKYKJE-SUGCFTRWSA-M Marvin 26.1 7 2026-09-18 -C12876 SMILE CC(S)C([O-])=NCC([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-18 -C12876 InChI InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/p-2 C5H7NO3S -2 Marvin 26.1 7 2026-09-18 -C12876 InChIKey YTGJWQPHMWSCST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12886 SMILE [Cl-].CC[NH+](CC)CCOc1ccccc1C(=O)CCc1ccccc1 C21H28ClNO2 0 Marvin 26.1 7 2026-09-18 -C12886 InChI InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H C21H28ClNO2 0 Marvin 26.1 7 2026-09-18 -C12886 InChIKey BYWIEEUABBZFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12888 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33O8 -1 Marvin 26.1 7 2026-09-18 -C12888 InChI InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C25H33O8 -1 Marvin 26.1 7 2026-09-18 -C12888 InChIKey VWQWXZAWFPZJDA-CGVGKPPMSA-M Marvin 26.1 7 2026-09-18 -C12889 SMILE CCCCCCCCCC([O-])=NO C10H20NO2 -1 Marvin 26.1 7 2026-09-18 -C12889 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/p-1 C10H20NO2 -1 Marvin 26.1 7 2026-09-18 -C12889 InChIKey QZXOLBPUAUOQFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12891 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C45H78N2O15 2 Marvin 26.1 7 2026-09-18 -C12891 InChI InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/p+2/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 C45H78N2O15 2 Marvin 26.1 7 2026-09-18 -C12891 InChIKey ZPCCSZFPOXBNDL-ZSTSFXQOSA-P Marvin 26.1 7 2026-09-18 -C12893 SMILE [Mg++].OC([O-])=O CHMgO3 1 Marvin 26.1 7 2026-09-18 -C12893 InChI InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHMgO3 1 Marvin 26.1 7 2026-09-18 -C12893 InChIKey ZLNQQNXFFQJAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12896 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3ccccc23)CC1)[NH+]1CCCCC1 C32H41N4O5 -1 Marvin 26.1 7 2026-09-18 -C12896 InChI InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C32H41N4O5 -1 Marvin 26.1 7 2026-09-18 -C12896 InChIKey LQMNVYGQJJRMRR-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 -C12905 SMILE CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O C17H25NO3 0 Marvin 26.1 7 2026-09-18 -C12905 InChI InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1 C17H25NO3 0 Marvin 26.1 7 2026-09-18 -C12905 InChIKey ZYPGADGCNXOUJP-CXVPHVKISA-N Marvin 26.1 7 2026-09-18 -C12915 SMILE CNc1cc(OC)c(cc1Cl)C(O)=N[C@@H]1CC[NH+](Cc2ccccc2)[C@@H]1C C21H27ClN3O2 1 Marvin 26.1 7 2026-09-18 -C12915 InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/p+1/t14-,18-/m1/s1 C21H27ClN3O2 1 Marvin 26.1 7 2026-09-18 -C12915 InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 -C12919 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C12919 InChI InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C12919 InChIKey BJYLYJCXYAMOFT-RSFVBTMBSA-N Marvin 26.1 7 2026-09-18 -C12933 SMILE O.O.O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C54H72N8O25 -2 Marvin 26.1 7 2026-09-18 -C12933 InChI InChI=1S/2C27H33N3O8.2NO3.3H2O/c2*1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2*2-1(3)4;;;/h2*6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);;;3*1H2/q;;2*-1;;;/t2*14-,15-,20-,26+,27-;;;;;/m00...../s1 C54H72N8O25 -2 Marvin 26.1 7 2026-09-18 -C12933 InChIKey KHBWSSWPHWQOQU-DPLGGHQZSA-N Marvin 26.1 7 2026-09-18 -C12935 SMILE [Ca++].OCC(CO)OP([O-])([O-])=O C3H7CaO6P 0 Marvin 26.1 7 2026-09-18 -C12935 InChI InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 C3H7CaO6P 0 Marvin 26.1 7 2026-09-18 -C12935 InChIKey UHHRFSOMMCWGSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12937 SMILE [Cl-].[Cl-].[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3cc(Cl)ccc23)CC1)[NH+]1CCCCC1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-18 -C12937 InChI InChI=1S/C28H37ClN4O.2ClH/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H/p-1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-18 -C12937 InChIKey YMMOELGRZRDNCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12946 SMILE CCCCC(CC)CN=C([O-])CC(C)OC(=O)CCC([O-])=O C16H27NO5 -2 Marvin 26.1 7 2026-09-18 -C12946 InChI InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/p-2 C16H27NO5 -2 Marvin 26.1 7 2026-09-18 -C12946 InChIKey CQONVBIGUJWUFE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C12948 SMILE [Cl-].C[NH+]1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c1cccs1)c1cccs1 C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-18 -C12948 InChI InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-18 -C12948 InChIKey KOYYWMFYAIFCBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12954 SMILE [Cl-].[Cl-].COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-18 -C12954 InChI InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H/p-1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-18 -C12954 InChIKey VILIWRRWAWKXRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C12958 SMILE CN(C)C(=O)CN(C(C)=O)c1ccccc1 C12H16N2O2 0 Marvin 26.1 7 2026-09-18 -C12958 InChI InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 C12H16N2O2 0 Marvin 26.1 7 2026-09-18 -C12958 InChIKey KEVKBVWYVMVEBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12959 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[NH+](C)CCCN1c2ccccc2C(C)(C)c2ccccc12 C24H31N2O6 -1 Marvin 26.1 7 2026-09-18 -C12959 InChI InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/p-1/t;1-,2-/m.1/s1 C24H31N2O6 -1 Marvin 26.1 7 2026-09-18 -C12959 InChIKey IIYKUJVECNNTEY-LREBCSMRSA-M Marvin 26.1 7 2026-09-18 -C12961 SMILE [Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(c1)S([O-])(=O)=O C29H32FNaO9S 0 Marvin 26.1 7 2026-09-18 -C12961 InChI InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1 C29H32FNaO9S 0 Marvin 26.1 7 2026-09-18 -C12961 InChIKey RPBJOYICBFNIMN-RDWMNNCQSA-M Marvin 26.1 7 2026-09-18 -C12962 SMILE CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C24H25NO3 0 Marvin 26.1 7 2026-09-18 -C12962 InChI InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 C24H25NO3 0 Marvin 26.1 7 2026-09-18 -C12962 InChIKey FJDPATXIBIBRIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C12967 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1 C49H76O3 0 Marvin 26.1 7 2026-09-18 -C12967 InChI InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 C49H76O3 0 Marvin 26.1 7 2026-09-18 -C12967 InChIKey RIQIJXOWVAHQES-UNAKLNRMSA-N Marvin 26.1 7 2026-09-18 -C12978 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 -C12978 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 -C12978 InChIKey QYIXCDOBOSTCEI-FBVYSKEZSA-N Marvin 26.1 7 2026-09-18 -C12979 SMILE COC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C12979 InChI InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -C12979 InChIKey RDMOROXKXONCAL-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 -C12981 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1 C35H53NO3 0 Marvin 26.1 7 2026-09-18 -C12981 InChI InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 C35H53NO3 0 Marvin 26.1 7 2026-09-18 -C12981 InChIKey MSCCTZZBYHQMQJ-AZAGJHQNSA-N Marvin 26.1 7 2026-09-18 -C12986 SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-18 -C12986 InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-18 -C12986 InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -C12987 SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-18 -C12987 InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-18 -C12987 InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-18 -C12988 SMILE CC([O-])=N[C@@H](CCCC=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C12988 InChI InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-2/t7-/m0/s1 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -C12988 InChIKey CRVYRJLIQHSUOQ-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 -C12989 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C12989 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C12989 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C13008 SMILE CC1=NN(C(=O)C1)c1ccccc1 C10H10N2O 0 Marvin 26.1 7 2026-09-18 -C13008 InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 C10H10N2O 0 Marvin 26.1 7 2026-09-18 -C13008 InChIKey QELUYTUMUWHWMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13014 SMILE [O-]C(=O)Cc1cccc2ccccc12 C12H9O2 -1 Marvin 26.1 7 2026-09-18 -C13014 InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-18 -C13014 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13016 SMILE [Na+].[Na+].[O-]C(=N)OC[C@@H]1[C@H](\N=C(/[O-])\C(=N/OCC([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-18 -C13016 InChI InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-3/b17-7-;;/t5-,8+;;/m1../s1 C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-18 -C13016 InChIKey BGGXRVPCJUKHTQ-AHCAJXDVSA-K Marvin 26.1 7 2026-09-18 -C13024 SMILE [Na+].OC(=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(C[n+]3ccc(CCS([O-])(=O)=O)cc3)=C(N2C1=O)C([O-])=O)c1ccccc1)c1c[nH+]c([nH]1)C([O-])=O C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-18 -C13024 InChI InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-2/t19-,20-,26-;/m1./s1 C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-18 -C13024 InChIKey AFRHBNZCLNRBKP-USSRSQKSSA-L Marvin 26.1 7 2026-09-18 -C13031 SMILE [Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP([O-])([O-])=O C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-18 -C13031 InChI InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1 C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-18 -C13031 InChIKey IIUMCNJTGSMNRO-VVSKJQCTSA-L Marvin 26.1 7 2026-09-18 -C13034 SMILE OCC(Br)(CO)[N+]([O-])=O C3H6BrNO4 0 Marvin 26.1 7 2026-09-18 -C13034 InChI InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 C3H6BrNO4 0 Marvin 26.1 7 2026-09-18 -C13034 InChIKey LVDKZNITIUWNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13037 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C20H28O 0 Marvin 26.1 7 2026-09-18 -C13037 InChI InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-18 -C13037 InChIKey YNVGQYHLRCDXFQ-XGXHKTLJSA-N Marvin 26.1 7 2026-09-18 -C13038 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 -C13038 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 -C13038 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13044 SMILE CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC C27H50O6 0 Marvin 26.1 7 2026-09-18 -C13044 InChI InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C27H50O6 0 Marvin 26.1 7 2026-09-18 -C13044 InChIKey VLPFTAMPNXLGLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13048 SMILE CCOP(=O)(CC)Oc1ccc(cc1)[N+]([O-])=O C10H14NO5P 0 Marvin 26.1 7 2026-09-18 -C13048 InChI InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C10H14NO5P 0 Marvin 26.1 7 2026-09-18 -C13048 InChIKey XXUJMEYKYHETBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13050 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -C13050 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-18 -C13050 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 -C13051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -C13051 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -C13051 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 -C13055 SMILE [Cl-].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-18 -C13055 InChI InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1 C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-18 -C13055 InChIKey UBDNTYUBJLXUNN-IFLJXUKPSA-L Marvin 26.1 7 2026-09-18 -C13058 SMILE [Ca++].[NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6CaNO4 1 Marvin 26.1 7 2026-09-18 -C13058 InChI InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-1/t2-;/m0./s1 C4H6CaNO4 1 Marvin 26.1 7 2026-09-18 -C13058 InChIKey OPSXJNAGCGVGOG-DKWTVANSSA-M Marvin 26.1 7 2026-09-18 -C13061 SMILE CC([O-])=[NH+]c1ccc(cc1)S(=O)(=O)[N-]c1cc(C)on1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-18 -C13061 InChI InChI=1S/C12H12N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H-,13,14,15,16)/q-1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-18 -C13061 InChIKey XEBZENQFBGOOBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13072 SMILE [Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS([O-])(=O)=O)cc1)c1ccccn1 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-18 -C13072 InChI InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-18 -C13072 InChIKey GOZDTZWAMGHLDY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13074 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1OC(C)=O)[NH+](C)C)OC(C)=O C41H65NO16 1 Marvin 26.1 7 2026-09-18 -C13077 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C C24H32O4 0 Marvin 26.1 7 2026-09-18 -C13077 InChI InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 C24H32O4 0 Marvin 26.1 7 2026-09-18 -C13077 InChIKey JQIYNMYZKRGDFK-RUFWAXPRSA-N Marvin 26.1 7 2026-09-18 -C13085 SMILE [Na+].O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9NaO7 0 Marvin 26.1 7 2026-09-18 -C13085 InChI InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1 C6H9NaO7 0 Marvin 26.1 7 2026-09-18 -C13085 InChIKey WNFHGZLVUQBPMA-JSCKKFHOSA-M Marvin 26.1 7 2026-09-18 -C13086 SMILE [O-]C(=O)CC[Ge](=O)O[Ge](=O)CCC([O-])=O C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-18 -C13086 InChI InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2 C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-18 -C13086 InChIKey XEABSBMNTNXEJM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13089 SMILE [Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C1=CSC(=[NH2+])N1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-18 -C13089 InChI InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/p-1/b24-11-;/t12-,16-;/m1./s1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-18 -C13089 InChIKey XAAOHMIKXULDKJ-IZXJIOGHSA-M Marvin 26.1 7 2026-09-18 -C13101 SMILE CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1 C18H22O2 0 Marvin 26.1 7 2026-09-18 -C13101 InChI InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3 C18H22O2 0 Marvin 26.1 7 2026-09-18 -C13101 InChIKey PBBGSZCBWVPOOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13102 SMILE [Bi+3].ON(O)O.[O-][N+]([O-])=O.[O-][N+]([O-])=O BiH3N3O9 1 Marvin 26.1 7 2026-09-18 -C13102 InChI InChI=1S/Bi.H3NO3.2NO3/c;3*2-1(3)4/h;2-4H;;/q+3;;2*-1 BiH3N3O9 1 Marvin 26.1 7 2026-09-18 -C13102 InChIKey MVXXZMNHGHTGHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13103 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C35H60NO13 1 Marvin 26.1 7 2026-09-18 -C13103 InChI InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/p+1/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1 C35H60NO13 1 Marvin 26.1 7 2026-09-18 -C13103 InChIKey XYJOGTQLTFNMQG-KJHBSLKPSA-O Marvin 26.1 7 2026-09-18 -C13104 SMILE O.O.[Al+3].[Ca++].Nc1ccc(C([O-])=O)c(O)c1.Nc1ccc(C([O-])=O)c(O)c1 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-18 -C13104 InChI InChI=1S/2C7H7NO3.Al.Ca.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;;2*1H2/q;;+3;+2;;/p-2 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-18 -C13104 InChIKey PXYWZCMRSWPOAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13109 SMILE [Br-].C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-18 -C13109 InChI InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-18 -C13109 InChIKey XMLNCADGRIEXPK-SXMODBHXSA-M Marvin 26.1 7 2026-09-18 -C13110 SMILE [K+].CCC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C18H20KN2O5S -1 Marvin 26.1 7 2026-09-18 -C13110 InChI InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-2/t11?,12-,13+,16-;/m1./s1 C18H20KN2O5S -1 Marvin 26.1 7 2026-09-18 -C13110 InChIKey ULBKMFLWMIGVOJ-CFXUUZMDSA-L Marvin 26.1 7 2026-09-18 -C13112 SMILE [Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=[NH+]C(=N)C=CN23)[C@@H]1O C9H12ClN3O4 0 Marvin 26.1 7 2026-09-18 -C13112 InChI InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1 C9H12ClN3O4 0 Marvin 26.1 7 2026-09-18 -C13112 InChIKey KZOWNALBTMILAP-JBMRGDGGSA-N Marvin 26.1 7 2026-09-18 -C13127 SMILE [O-]C1=NC(=[NH2+])NC(=C1Br)c1ccccc1 C10H8BrN3O 0 Marvin 26.1 7 2026-09-18 -C13127 InChI InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) C10H8BrN3O 0 Marvin 26.1 7 2026-09-18 -C13127 InChIKey CIUUIPMOFZIWIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13129 SMILE Cc1ccc(cc1)S([O-])(=O)=O.CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-18 -C13129 InChI InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/p-1/t14-,15-,16-,17+,18+,21-;/m1./s1 C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-18 -C13129 InChIKey FFCSPKNZHGIDQM-CGAOXQFVSA-M Marvin 26.1 7 2026-09-18 -C13138 SMILE CCCCOCCOC(=O)c1cccnc1 C12H17NO3 0 Marvin 26.1 7 2026-09-18 -C13138 InChI InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3 C12H17NO3 0 Marvin 26.1 7 2026-09-18 -C13138 InChIKey IZJRISIINLJVBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13140 SMILE O.[Ca++] CaH2O 2 Marvin 26.1 7 2026-09-18 -C13140 InChI InChI=1S/Ca.H2O/h;1H2/q+2; CaH2O 2 Marvin 26.1 7 2026-09-18 -C13140 InChIKey ZLYHCTAZFNBBLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13142 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC([C@@H]3CCCO3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-18 -C13142 InChI InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-18 -C13142 InChIKey QRIBXVGHDLFNNE-VQWMGBAQSA-M Marvin 26.1 7 2026-09-18 -C13143 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-18 -C13143 InChI InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-18 -C13143 InChIKey RFLHUYUQCKHUKS-JUODUXDSSA-M Marvin 26.1 7 2026-09-18 -C13144 SMILE [Cl-].[O-]C(=O)\C=C\c1ccc(Cn2cc[nH+]c2)cc1 C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C13144 InChI InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/p-1/b6-5+; C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C13144 InChIKey CWKFWBJJNNPGAM-IPZCTEOASA-M Marvin 26.1 7 2026-09-18 -C13154 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-18 -C13154 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-18 -C13154 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-18 -C13167 SMILE CS([O-])(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 -C13167 InChI InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/p-1/t20-,22-,24-,25+,26+,31-,32+;/m1./s1 C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 -C13167 InChIKey TZGKQIBPZOZAKF-PJLVGBPESA-M Marvin 26.1 7 2026-09-18 -C13168 SMILE CS([O-])(=O)=O.CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-18 -C13168 InChI InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/p-1/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-18 -C13168 InChIKey SPXACGZWWVIDGR-SPZWACKZSA-M Marvin 26.1 7 2026-09-18 -C13173 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O C41H77N2O15 1 Marvin 26.1 7 2026-09-18 -C13173 InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/p+1/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 C41H77N2O15 1 Marvin 26.1 7 2026-09-18 -C13173 InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-O Marvin 26.1 7 2026-09-18 -C13179 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN(CCF)c2c1F)C([O-])=O C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 -C13179 InChI InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 -C13179 InChIKey XBJBPGROQZJDOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13182 SMILE [Cl-].NC(=[NH2+])NCC1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1 C23H28ClN3O4 0 Marvin 26.1 7 2026-09-18 -C13182 InChI InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H C23H28ClN3O4 0 Marvin 26.1 7 2026-09-18 -C13182 InChIKey ZNYYFCHDQJQKOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13183 SMILE OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C42H70O35 0 Marvin 26.1 7 2026-09-18 -C13183 InChI InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C42H70O35 0 Marvin 26.1 7 2026-09-18 -C13183 InChIKey WHGYBXFWUBPSRW-LUOSRCAOSA-N Marvin 26.1 7 2026-09-18 -C13189 SMILE [Ca++].[Br-].[Br-] Br2Ca 0 Marvin 26.1 7 2026-09-18 -C13189 InChI InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 Br2Ca 0 Marvin 26.1 7 2026-09-18 -C13189 InChIKey WGEFECGEFUFIQW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13192 SMILE [K+].[K+].[O-]S([O-])(=O)=O K2O4S 0 Marvin 26.1 7 2026-09-18 -C13192 InChI InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 K2O4S 0 Marvin 26.1 7 2026-09-18 -C13192 InChIKey OTYBMLCTZGSZBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13194 SMILE [Ca++].[O-]S([O-])(=O)=O CaO4S 0 Marvin 26.1 7 2026-09-18 -C13194 InChI InChI=1S/Ca.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CaO4S 0 Marvin 26.1 7 2026-09-18 -C13194 InChIKey OSGAYBCDTDRGGQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13197 SMILE [K+].[K+].OP([O-])([O-])=O HK2O4P 0 Marvin 26.1 7 2026-09-18 -C13197 InChI InChI=1S/2K.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 HK2O4P 0 Marvin 26.1 7 2026-09-18 -C13197 InChIKey ZPWVASYFFYYZEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13198 SMILE [K+].[Br-] BrK 0 Marvin 26.1 7 2026-09-18 -C13198 InChI InChI=1S/BrH.K/h1H;/q;+1/p-1 BrK 0 Marvin 26.1 7 2026-09-18 -C13198 InChIKey IOLCXVTUBQKXJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13199 SMILE [Na+].[Na+].[O-]S([O-])(=O)=O Na2O4S 0 Marvin 26.1 7 2026-09-18 -C13199 InChI InChI=1S/2Na.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Na2O4S 0 Marvin 26.1 7 2026-09-18 -C13199 InChIKey PMZURENOXWZQFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13202 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1 C31H52O3 0 Marvin 26.1 7 2026-09-18 -C13202 InChI InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 C31H52O3 0 Marvin 26.1 7 2026-09-18 -C13202 InChIKey ZAKOWWREFLAJOT-CEFNRUSXSA-N Marvin 26.1 7 2026-09-18 -C13229 SMILE O.[Na+].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-18 -C13229 InChI InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-18 -C13229 InChIKey UNZIDPIPYUMVPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13235 SMILE [Cl-].CCC([NH2+]C(C)C)C(O)c1ccc(O)c2nc(O)ccc12 C16H23ClN2O3 0 Marvin 26.1 7 2026-09-18 -C13235 InChI InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H C16H23ClN2O3 0 Marvin 26.1 7 2026-09-18 -C13235 InChIKey AEQDBKHAAWUCMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13240 SMILE CCOCC C4H10O 0 Marvin 26.1 7 2026-09-18 -C13240 InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 C4H10O 0 Marvin 26.1 7 2026-09-18 -C13240 InChIKey RTZKZFJDLAIYFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13244 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-18 -C13244 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-18 -C13244 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13249 SMILE O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H9Na3O9 0 Marvin 26.1 7 2026-09-18 -C13249 InChI InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 C6H9Na3O9 0 Marvin 26.1 7 2026-09-18 -C13249 InChIKey NLJMYIDDQXHKNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C13254 SMILE [O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1 C48H48N4O6S2 0 Marvin 26.1 7 2026-09-18 -C13254 InChI InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16) C48H48N4O6S2 0 Marvin 26.1 7 2026-09-18 -C13254 InChIKey CJUOSBUQOWKEKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13269 SMILE CN=C([O-])C[C@@H]([NH3+])C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)c1ccc(O)cc1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-18 -C13269 InChI InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/p-3/t11-,13-,14-,15+,19-/m1/s1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-18 -C13269 InChIKey BHELIUBJHYAEDK-OAIUPTLZSA-K Marvin 26.1 7 2026-09-18 -C13273 SMILE CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO C20H34O2 0 Marvin 26.1 7 2026-09-18 -C13273 InChI InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- C20H34O2 0 Marvin 26.1 7 2026-09-18 -C13273 InChIKey SUWYPNNPLSRNPS-UNTSEYQFSA-N Marvin 26.1 7 2026-09-18 -C13280 SMILE OC(=NCCO[N+]([O-])=O)c1cccnc1 C8H9N3O4 0 Marvin 26.1 7 2026-09-18 -C13280 InChI InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) C8H9N3O4 0 Marvin 26.1 7 2026-09-18 -C13280 InChIKey LBHIOVVIQHSOQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13297 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=O C23H38O 0 Marvin 26.1 7 2026-09-18 -C13297 InChI InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+ C23H38O 0 Marvin 26.1 7 2026-09-18 -C13297 InChIKey HUCXKZBETONXFO-NJFMWZAGSA-N Marvin 26.1 7 2026-09-18 -C13299 SMILE CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O C35H58O12 0 Marvin 26.1 7 2026-09-18 -C13299 InChI InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 C35H58O12 0 Marvin 26.1 7 2026-09-18 -C13299 InChIKey AGJUUQSLGVCRQA-SWOUQTJZSA-N Marvin 26.1 7 2026-09-18 -C13301 SMILE CC([O-])=O.CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](COC(C)(C)C)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-18 -C13301 InChI InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/p-9/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-18 -C13301 InChIKey PYMDEDHDQYLBRT-DRIHCAFSSA-E Marvin 26.1 7 2026-09-18 -C13309 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-18 -C13309 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+ C30H44O2 0 Marvin 26.1 7 2026-09-18 -C13309 InChIKey UDYIPZFWVJJQJF-NCELDCMTSA-N Marvin 26.1 7 2026-09-18 -C13310 SMILE [Na+].C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O C12H14NNaO5S 0 Marvin 26.1 7 2026-09-18 -C13310 InChI InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1 C12H14NNaO5S 0 Marvin 26.1 7 2026-09-18 -C13310 InChIKey ICSAXRANXQSPQP-VUKDEKJYSA-M Marvin 26.1 7 2026-09-18 -C13311 SMILE [O-]C1=N[C@H](CC1)C(=O)N1CCCCC1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C13311 InChI InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/p-1/t8-/m1/s1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C13311 InChIKey GOWRRBABHQUJMX-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -C13326 SMILE [Ca++].[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-18 -C13326 InChI InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-18 -C13326 InChIKey PMRVFZXOCRHXFE-FMEJWYFOSA-L Marvin 26.1 7 2026-09-18 -C13334 SMILE O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O C25H23FNO4 -1 Marvin 26.1 7 2026-09-18 -C13334 InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1 C25H23FNO4 -1 Marvin 26.1 7 2026-09-18 -C13334 InChIKey VGYFMXBACGZSIL-MCBHFWOFSA-M Marvin 26.1 7 2026-09-18 -C13342 SMILE CCC(=O)c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C13342 InChI InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C13342 InChIKey RARSHUDCJQSEFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13355 SMILE COc1ccc(cc1)C(=O)N1CCCC1=O C12H13NO3 0 Marvin 26.1 7 2026-09-18 -C13355 InChI InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 C12H13NO3 0 Marvin 26.1 7 2026-09-18 -C13355 InChIKey ZXNRTKGTQJPIJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13358 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC C28H40O7 0 Marvin 26.1 7 2026-09-18 -C13358 InChI InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 C28H40O7 0 Marvin 26.1 7 2026-09-18 -C13358 InChIKey FOGXJPFPZOHSQS-AYVLZSQQSA-N Marvin 26.1 7 2026-09-18 -C13364 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CC C22H34O2 0 Marvin 26.1 7 2026-09-18 -C13364 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-18 -C13364 InChIKey SSQPWTVBQMWLSZ-XAJGXLQPSA-N Marvin 26.1 7 2026-09-18 -C13373 SMILE [Xe] Xe 0 Marvin 26.1 7 2026-09-18 -C13373 InChI InChI=1S/Xe Xe 0 Marvin 26.1 7 2026-09-18 -C13373 InChIKey FHNFHKCVQCLJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13376 SMILE [Na+].CC1=CC(=O)C(=CN1)C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O)c1ccc(O)cc1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-18 -C13376 InChI InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-3/t17-,18-,23-;/m1./s1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-18 -C13376 InChIKey RIWWMGQFMUUYIY-ALLHVENQSA-K Marvin 26.1 7 2026-09-18 -C13377 SMILE [Cl-].[Cl-].[Hg++] Cl2Hg 0 Marvin 26.1 7 2026-09-18 -C13377 InChI InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2 Cl2Hg 0 Marvin 26.1 7 2026-09-18 -C13377 InChIKey LWJROJCJINYWOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13378 SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc(C(O)CO)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O9P2S -1 Marvin 26.1 7 2026-09-18 -C13378 InChI InChI=1S/C14H22N4O9P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)7-19)18(8)6-10-5-16-9(2)17-13(10)15/h5,11,19-20H,3-4,6-7H2,1-2H3,(H4-,15,16,17,21,22,23,24,25)/p-1 C14H21N4O9P2S -1 Marvin 26.1 7 2026-09-18 -C13378 InChIKey IVZLQSNMVFZOLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13383 SMILE IC(I)I CHI3 0 Marvin 26.1 7 2026-09-18 -C13383 InChI InChI=1S/CHI3/c2-1(3)4/h1H CHI3 0 Marvin 26.1 7 2026-09-18 -C13383 InChIKey OKJPEAGHQZHRQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13391 SMILE O.O.O.[Al+3] AlH6O3 3 Marvin 26.1 7 2026-09-18 -C13391 InChI InChI=1S/Al.3H2O/h;3*1H2/q+3;;; AlH6O3 3 Marvin 26.1 7 2026-09-18 -C13391 InChIKey WNROFYMDJYEPJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13392 SMILE c1cc2cccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 -C13392 InChI InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 -C13392 InChIKey CUFNKYGDVFVPHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13400 SMILE O.O.[Mg++].[Al+3].OC([O-])=O.[NH3+]CC([O-])=O.CC(=O)Oc1ccccc1C([O-])=O C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-18 -C13400 InChI InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-2 C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-18 -C13400 InChIKey BRJPWEPTDCKYHE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13403 SMILE [Na+].[O-]C(=O)c1ccccc1.CN1c2ncn(C)c2C(=O)N(C)C1=O C15H15N4NaO4 0 Marvin 26.1 7 2026-09-18 -C13403 InChI InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1 C15H15N4NaO4 0 Marvin 26.1 7 2026-09-18 -C13403 InChIKey JWBPVFVNISJVEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13410 SMILE CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-18 -C13410 InChI InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1 C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-18 -C13410 InChIKey DDVNRFNDOPPVQJ-HQJQHLMTSA-N Marvin 26.1 7 2026-09-18 -C13414 SMILE [Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O C15H17NaO3S 0 Marvin 26.1 7 2026-09-18 -C13414 InChI InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1 C15H17NaO3S 0 Marvin 26.1 7 2026-09-18 -C13414 InChIKey KXGWXVVNYQOMQZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13415 SMILE CCCCOC(=O)C(=C)C#N C8H11NO2 0 Marvin 26.1 7 2026-09-18 -C13415 InChI InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 C8H11NO2 0 Marvin 26.1 7 2026-09-18 -C13415 InChIKey JJJFUHOGVZWXNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13416 SMILE [Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H19NaO5S 0 Marvin 26.1 7 2026-09-18 -C13416 InChI InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1 C18H19NaO5S 0 Marvin 26.1 7 2026-09-18 -C13416 InChIKey QTTMOCOWZLSYSV-QWAPEVOJSA-M Marvin 26.1 7 2026-09-18 -C13422 SMILE CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H40O6 0 Marvin 26.1 7 2026-09-18 -C13422 InChI InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 C27H40O6 0 Marvin 26.1 7 2026-09-18 -C13422 InChIKey XZSVYVIYKBHVMV-FOMYWIRZSA-N Marvin 26.1 7 2026-09-18 -C13425 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 -C13425 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 -C13425 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 -C13426 SMILE CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC([O-])=O C22H34IO2 -1 Marvin 26.1 7 2026-09-18 -C13426 InChI InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/p-1/i23-4 C22H34IO2 -1 Marvin 26.1 7 2026-09-18 -C13426 InChIKey NPCIWINHUDIWAV-NSYCNWAXSA-M Marvin 26.1 7 2026-09-18 -C13427 SMILE [Zn++].ON1C=CC=CC1=S.ON1C=CC=CC1=S C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-18 -C13427 InChI InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,7H;/q;;+2 C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-18 -C13427 InChIKey BCBOXVMNNRPTFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13429 SMILE [Na+].C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-18 -C13429 InChI InChI=1S/2C11H9I3N2O4.C7H17NO5.Na/c2*1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3;/q;;;+1/p-1/t;;4-,5+,6+,7+;/m..0./s1 C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-18 -C13429 InChIKey XZNXVSDNACTASG-RZNNTOFGSA-M Marvin 26.1 7 2026-09-18 -C13431 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C40H56O4 0 Marvin 26.1 7 2026-09-18 -C13431 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -C13431 InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N Marvin 26.1 7 2026-09-18 -C13433 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -C13433 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -C13433 InChIKey SZCBXWMUOPQSOX-NLNQYMAJSA-N Marvin 26.1 7 2026-09-18 -C13440 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C18H18N3O6S -1 Marvin 26.1 7 2026-09-18 -C13440 InChI InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13-,17-/m1/s1 C18H18N3O6S -1 Marvin 26.1 7 2026-09-18 -C13440 InChIKey FUBBGQLTSCSAON-PBFPGSCMSA-M Marvin 26.1 7 2026-09-18 -C13441 SMILE [Cl-].[Cl-].COc1cc2[nH]c3[C@H]4C[C@H]5[C@@H](C[NH+]4CCc3c2cc1OC)[C@H](C)OC=C5C(=O)OCC[NH+](C)C C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-18 -C13441 InChI InChI=1S/C26H35N3O5.2ClH/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3;;/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3;2*1H/t15-,17-,19-,22+;;/m0../s1 C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-18 -C13441 InChIKey RDKIYVYHCBJDMF-DGCKWTARSA-N Marvin 26.1 7 2026-09-18 -C13444 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O C25H28O3 0 Marvin 26.1 7 2026-09-18 -C13444 InChI InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 C25H28O3 0 Marvin 26.1 7 2026-09-18 -C13444 InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N Marvin 26.1 7 2026-09-18 -C13450 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-18 -C13450 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-18 -C13450 InChIKey IDWJWYPAJJDASX-GHGKSYLMSA-N Marvin 26.1 7 2026-09-18 -C13451 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-18 -C13451 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-18 -C13451 InChIKey LWTOHQGGAJCWFV-PLHGDVIKSA-N Marvin 26.1 7 2026-09-18 -C13452 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 -C13452 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 -C13452 InChIKey LRBQNJMCXXYXIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13453 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O C15H22O3 0 Marvin 26.1 7 2026-09-18 -C13453 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 -C13453 InChIKey ZTALKMXOHWQNIA-TVBSHJCBSA-N Marvin 26.1 7 2026-09-18 -C13454 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 -C13454 InChI InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t11-,14+,15-/m0/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 -C13454 InChIKey XTFOFYSQUZTRGJ-SAZLWWCESA-M Marvin 26.1 7 2026-09-18 -C13455 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 -C13455 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -C13455 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 -C13456 SMILE C\C(=C\CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-18 -C13456 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 -C13456 InChIKey GRJFTUSJGMRSSJ-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 -C13478 SMILE Clc1ccc([C@@H]2CS\C(S2)=C(\C#N)n2ccnc2)c(Cl)c1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-18 -C13478 InChI InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-18 -C13478 InChIKey YTAOBBFIOAEMLL-REQDGWNSSA-N Marvin 26.1 7 2026-09-18 -C13482 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-18 -C13482 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-18 -C13482 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13487 SMILE COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F C18H20F4O3 0 Marvin 26.1 7 2026-09-18 -C13487 InChI InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+ C18H20F4O3 0 Marvin 26.1 7 2026-09-18 -C13487 InChIKey KVIZNNVXXNFLMU-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -C13493 SMILE CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C30H62O10 0 Marvin 26.1 7 2026-09-18 -C13493 InChI InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3 C30H62O10 0 Marvin 26.1 7 2026-09-18 -C13493 InChIKey ONJQDTZCDSESIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13494 SMILE O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCOc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(F)cc2)CCO1 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-18 -C13494 InChI InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2/p-3 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-18 -C13494 InChIKey KVKIQHMTGSGTFO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C13500 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C39H62NO19 -1 Marvin 26.1 7 2026-09-18 -C13503 SMILE [Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-18 -C13503 InChI InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-18 -C13503 InChIKey FSVCQIDHPKZJSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13505 SMILE [Na+].[O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-18 -C13505 InChI InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-3/t15-,17-,21-;/m1./s1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-18 -C13505 InChIKey REACMANCWHKJSM-DWBVFMGKSA-K Marvin 26.1 7 2026-09-18 -C13508 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -C13511 SMILE [Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C18H33FeO21 0 Marvin 26.1 7 2026-09-18 -C13511 InChI InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1 C18H33FeO21 0 Marvin 26.1 7 2026-09-18 -C13511 InChIKey CZNVSLGYWMSMKE-OPDGVEILSA-K Marvin 26.1 7 2026-09-18 -C13515 SMILE O.[Rb+] H2ORb 1 Marvin 26.1 7 2026-09-18 -C13515 InChI 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C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-18 -C13524 InChI InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)/p-1 C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-18 -C13524 InChIKey BTOOUKJFDLARFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13526 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 -C13526 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 -C13526 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 -C13534 SMILE [Cl-].COc1c2OCOc2cc2CC[NH+](C)Cc12 C12H16ClNO3 0 Marvin 26.1 7 2026-09-18 -C13534 InChI InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H C12H16ClNO3 0 Marvin 26.1 7 2026-09-18 -C13534 InChIKey RIRUUBOQEZYITM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13540 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-18 -C13540 InChI InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/p-3/b;2*2-1- C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-18 -C13540 InChIKey HYYMPXVEPSKZOU-SPIKMXEPSA-K Marvin 26.1 7 2026-09-18 -C13542 SMILE O.O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H28O13 0 Marvin 26.1 7 2026-09-18 -C13542 InChI InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;;/m0../s1 C12H28O13 0 Marvin 26.1 7 2026-09-18 -C13542 InChIKey VAOUPFUEMFJHKI-MTURKXFLSA-N Marvin 26.1 7 2026-09-18 -C13546 SMILE [Cl-].Cc1nc(O)c(cc1-c1ccc2nccn2c1)C#N C14H10ClN4O -1 Marvin 26.1 7 2026-09-18 -C13546 InChI InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H/p-1 C14H10ClN4O -1 Marvin 26.1 7 2026-09-18 -C13546 InChIKey PWTBMBAQRAOAFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13547 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C C27H45IO 0 Marvin 26.1 7 2026-09-18 -C13547 InChI InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4 C27H45IO 0 Marvin 26.1 7 2026-09-18 -C13547 InChIKey QJHZPCLORSPENH-DRTKWHMQSA-N Marvin 26.1 7 2026-09-18 -C13548 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C56H93O35 -1 Marvin 26.1 7 2026-09-18 -C13548 InChI InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23-,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1 C56H93O35 -1 Marvin 26.1 7 2026-09-18 -C13548 InChIKey LYRPNNXUPAXZGU-ZODXNGBPSA-M Marvin 26.1 7 2026-09-18 -C13550 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -C13550 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -C13550 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-18 -C13553 SMILE [Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O)NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)[NH2+][*])C(C)O C49H91N16Na5O27S5 3 Marvin 26.1 7 2026-09-18 -C13554 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C36H50O6 0 Marvin 26.1 7 2026-09-18 -C13554 InChI InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1 C36H50O6 0 Marvin 26.1 7 2026-09-18 -C13554 InChIKey SBQAKZYUNWNIRL-WNWSKZGLSA-N Marvin 26.1 7 2026-09-18 -C13556 SMILE [Ca++].OP([O-])([O-])=O.OP([O-])([O-])=O CaH2O8P2 -2 Marvin 26.1 7 2026-09-18 -C13556 InChI InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-4 CaH2O8P2 -2 Marvin 26.1 7 2026-09-18 -C13556 InChIKey YYRMJZQKEFZXMX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C13557 SMILE [K+].[O-][N+]([O-])=O KNO3 0 Marvin 26.1 7 2026-09-18 -C13557 InChI InChI=1S/K.NO3/c;2-1(3)4/q+1;-1 KNO3 0 Marvin 26.1 7 2026-09-18 -C13557 InChIKey FGIUAXJPYTZDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13558 SMILE [Na+].[Na+].OP([O-])([O-])=O HNa2O4P 0 Marvin 26.1 7 2026-09-18 -C13558 InChI InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 HNa2O4P 0 Marvin 26.1 7 2026-09-18 -C13558 InChIKey BNIILDVGGAEEIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13563 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-18 -C13563 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-18 -C13563 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13569 SMILE CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O C57H82O26 0 Marvin 26.1 7 2026-09-18 -C13569 InChI InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1 C57H82O26 0 Marvin 26.1 7 2026-09-18 -C13569 InChIKey ZYVSOIYQKUDENJ-WKSBCEQHSA-N Marvin 26.1 7 2026-09-18 -C13587 SMILE CCCCC\C=C\CCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13587 InChI InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/b8-7+/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13587 InChIKey YMWQIYMUNZBOOV-SFRGEMKNSA-G Marvin 26.1 7 2026-09-18 -C13588 SMILE CCCCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13588 InChI InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13588 InChIKey BJNLLBUOHPVGFT-PKMGYIMSSA-G Marvin 26.1 7 2026-09-18 -C13591 SMILE [Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28ClNO4 0 Marvin 26.1 7 2026-09-18 -C13591 InChI InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H C17H28ClNO4 0 Marvin 26.1 7 2026-09-18 -C13591 InChIKey BLWNYSZZZWQCKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13610 SMILE CCC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13610 InChI InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13610 InChIKey KSPOYQQCANXEDC-WNTLLCOUSA-G Marvin 26.1 7 2026-09-18 -C13612 SMILE CC(C)CCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13612 InChI InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-18 -C13612 InChIKey FHBQKTSCJKPYIO-RLDSMAAISA-G Marvin 26.1 7 2026-09-18 -C13613 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)N=C([O-])[C@H]([NH3+])c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](N=C2[O-])C(O)=O C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-18 -C13613 InChI InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/p-6/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-18 -C13613 InChIKey SUFIXUDUKRJOBH-JSMFNTJWSA-H Marvin 26.1 7 2026-09-18 -C13619 SMILE O.O.O.[As+3].[As+3] As2H6O3 6 Marvin 26.1 7 2026-09-18 -C13619 InChI InChI=1S/2As.3H2O/h;;3*1H2/q2*+3;;; As2H6O3 6 Marvin 26.1 7 2026-09-18 -C13619 InChIKey QKZOLLZFOPWVEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13620 SMILE CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-18 -C13620 InChI InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-18 -C13620 InChIKey VEORPZCZECFIRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13621 SMILE CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 C15H13Br3O2 0 Marvin 26.1 7 2026-09-18 -C13621 InChI InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3 C15H13Br3O2 0 Marvin 26.1 7 2026-09-18 -C13621 InChIKey WYBOEVJIVYIEJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13622 SMILE CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 C15H14Br2O2 0 Marvin 26.1 7 2026-09-18 -C13622 InChI InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 C15H14Br2O2 0 Marvin 26.1 7 2026-09-18 -C13622 InChIKey CKNCVRMXCLUOJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13623 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1 C15H15BrO2 0 Marvin 26.1 7 2026-09-18 -C13623 InChI InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3 C15H15BrO2 0 Marvin 26.1 7 2026-09-18 -C13623 InChIKey VENULINRALIKKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13624 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-18 -C13624 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 -C13624 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13625 SMILE CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1 C18H20O2 0 Marvin 26.1 7 2026-09-18 -C13625 InChI InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 C18H20O2 0 Marvin 26.1 7 2026-09-18 -C13625 InChIKey MZLYLGGRVAFGBY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13626 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13626 InChI InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13626 InChIKey YGFAMQHMUSBLBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13628 SMILE CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -C13628 InChI InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3 C15H14O3 0 Marvin 26.1 7 2026-09-18 -C13628 InChIKey NZZDOSANPOZUPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13629 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13629 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13629 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13630 SMILE CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 -C13630 InChI InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3 C14H11NO3 0 Marvin 26.1 7 2026-09-18 -C13630 InChIKey CRCWUBLTFGOMDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13631 SMILE CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13631 InChI InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 -C13631 InChIKey HHOUSCIEKLBSGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13632 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -C13632 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-18 -C13632 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 -C13633 SMILE CC(C([O-])=O)(c1ccc(O)cc1)c1ccc(O)cc1 C15H13O4 -1 Marvin 26.1 7 2026-09-18 -C13633 InChI InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/p-1 C15H13O4 -1 Marvin 26.1 7 2026-09-18 -C13633 InChIKey YWXSOBSAHZIXED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13634 SMILE OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O4 0 Marvin 26.1 7 2026-09-18 -C13634 InChI InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2 C15H16O4 0 Marvin 26.1 7 2026-09-18 -C13634 InChIKey ABSPGUJLBOZTPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13635 SMILE OCC(=O)c1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C13635 InChI InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C13635 InChIKey KLAKIAVEMQMVBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13636 SMILE CC(=O)Oc1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C13636 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C13636 InChIKey HBMCQTHGYMTCOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13637 SMILE CCc1ccc(O)cc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -C13637 InChI InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -C13637 InChIKey HXDOZKJGKXYMEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13638 SMILE CC(O)c1ccc(O)cc1 C8H10O2 0 Marvin 26.1 7 2026-09-18 -C13638 InChI InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -C13638 InChIKey PMRFBLQVGJNGLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13639 SMILE [Cl-].CC(C(O)c1ccccc1)[NH+](C)C C11H18ClNO 0 Marvin 26.1 7 2026-09-18 -C13639 InChI InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H C11H18ClNO 0 Marvin 26.1 7 2026-09-18 -C13639 InChIKey NTCYWJCEOILKNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13645 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 -C13645 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 -C13645 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13646 SMILE NC(=[NH2+])NC(=[NH2+])Nc1cccc(Cl)c1 C8H12ClN5 2 Marvin 26.1 7 2026-09-18 -C13646 InChI InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2 C8H12ClN5 2 Marvin 26.1 7 2026-09-18 -C13646 InChIKey DIHXJZHAIHGSAW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C13650 SMILE NC(=[NH2+])N1CCc2ccccc2C1 C10H14N3 1 Marvin 26.1 7 2026-09-18 -C13650 InChI InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1 C10H14N3 1 Marvin 26.1 7 2026-09-18 -C13650 InChIKey JWPGJSVJDAJRLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13652 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-18 -C13652 InChI InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1 C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-18 -C13652 InChIKey KLOHDWPABZXLGI-YWUHCJSESA-M Marvin 26.1 7 2026-09-18 -C13660 SMILE C1C[NH2+]CCN1.C1C[NH2+]CCN1.C1C[NH2+]CCN1.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C24H43N6O14 -3 Marvin 26.1 7 2026-09-18 -C13660 InChI InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2/p-3 C24H43N6O14 -3 Marvin 26.1 7 2026-09-18 -C13660 InChIKey JDDHUROHDHPVIO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C13662 SMILE NC(=[NH2+])NCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-18 -C13662 InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/p-8 C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-18 -C13662 InChIKey KBZOIRJILGZLEJ-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -C13664 SMILE C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12 C13H19N2O 1 Marvin 26.1 7 2026-09-18 -C13664 InChI InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-18 -C13664 InChIKey HIYGARYIJIZXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13665 SMILE Cc1[nH]c2ccc(O)cc2c1CC[NH3+] C11H15N2O 1 Marvin 26.1 7 2026-09-18 -C13665 InChI InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 -C13665 InChIKey WYWNEDARFVJQSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13666 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 C17H21N2O2 1 Marvin 26.1 7 2026-09-18 -C13666 InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+ C17H21N2O2 1 Marvin 26.1 7 2026-09-18 -C13666 InChIKey ZNRGQMMCGHDTEI-ITGUQSILSA-O Marvin 26.1 7 2026-09-18 -C13667 SMILE NS(=O)(=O)c1cccc2c1c(cc1nc(O)c(O)nc21)[N+]([O-])=O C12H8N4O6S 0 Marvin 26.1 7 2026-09-18 -C13667 InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22) C12H8N4O6S 0 Marvin 26.1 7 2026-09-18 -C13667 InChIKey UQNAFPHGVPVTAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13668 SMILE Oc1nc2cc(C#N)c(cc2nc1O)[N+]([O-])=O C9H4N4O4 0 Marvin 26.1 7 2026-09-18 -C13668 InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) C9H4N4O4 0 Marvin 26.1 7 2026-09-18 -C13668 InChIKey RPXVIAFEQBNEAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13670 SMILE C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1 C19H19N3O3 0 Marvin 26.1 7 2026-09-18 -C13670 InChI InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 C19H19N3O3 0 Marvin 26.1 7 2026-09-18 -C13670 InChIKey JACAAXNEHGBPOQ-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -C13671 SMILE [NH3+][C@@H](CN1C=C(F)C([O-])=NC1=O)C([O-])=O C7H7FN3O4 -1 Marvin 26.1 7 2026-09-18 -C13671 InChI InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/p-1/t4-/m0/s1 C7H7FN3O4 -1 Marvin 26.1 7 2026-09-18 -C13671 InChIKey DBWPFHJYSTVBCZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -C13672 SMILE Cc1onc([O-])c1CC([NH3+])C([O-])=O C7H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C13672 InChI InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p-1 C7H9N2O4 -1 Marvin 26.1 7 2026-09-18 -C13672 InChIKey UUDAMDVQRQNNHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13673 SMILE Cc1onc(C([O-])=O)c1C[C@H]([NH3+])C([O-])=O C8H9N2O5 -1 Marvin 26.1 7 2026-09-18 -C13673 InChI InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m0/s1 C8H9N2O5 -1 Marvin 26.1 7 2026-09-18 -C13673 InChIKey JDNMYUBSFDGCSX-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -C13674 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])Cc1cccc2ccccc12 C22H36N4O 2 Marvin 26.1 7 2026-09-18 -C13674 InChI InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/p+2 C22H36N4O 2 Marvin 26.1 7 2026-09-18 -C13674 InChIKey ZUINPPQIQARTKX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C13675 SMILE O=C(N1CCCCC1)c1ccc2nccnc2c1 C14H15N3O 0 Marvin 26.1 7 2026-09-18 -C13675 InChI InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 C14H15N3O 0 Marvin 26.1 7 2026-09-18 -C13675 InChIKey ANDGGVOPIJEHOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13676 SMILE CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1 C19H24N2O3S 0 Marvin 26.1 7 2026-09-18 -C13676 InChI InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22) C19H24N2O3S 0 Marvin 26.1 7 2026-09-18 -C13676 InChIKey SQLIWPPPMPRBNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13677 SMILE [I-].C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O C14H17IN2O2 0 Marvin 26.1 7 2026-09-18 -C13677 InChI InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1 C14H17IN2O2 0 Marvin 26.1 7 2026-09-18 -C13677 InChIKey CYQZRTCPSJCHIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13678 SMILE [I-].C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O C13H15IN2O2 0 Marvin 26.1 7 2026-09-18 -C13678 InChI InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1;/p-1 C13H15IN2O2 0 Marvin 26.1 7 2026-09-18 -C13678 InChIKey BFXYMHXQRLNFAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13679 SMILE [Cl-].[Cl-].N#[N+]N=C1C=CC[N+](CCCCCCCCCC[N+]2=CC(C=CC2)=N[N+]#N)=C1 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-18 -C13679 InChI InChI=1S/C20H30N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,17-18H,1-8,13-16H2;2*1H/q+4;;/p-2 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-18 -C13679 InChIKey YJXNCLFFJGCZAU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C13680 SMILE CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]11O[C@H]21)C(C)=C C22H24O8 0 Marvin 26.1 7 2026-09-18 -C13680 InChI InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1 C22H24O8 0 Marvin 26.1 7 2026-09-18 -C13680 InChIKey KGRIGHVGXOOCOY-ALYDTWDZSA-N Marvin 26.1 7 2026-09-18 -C13681 SMILE F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N C8H10BF4N3 0 Marvin 26.1 7 2026-09-18 -C13681 InChI InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1 C8H10BF4N3 0 Marvin 26.1 7 2026-09-18 -C13681 InChIKey KLSVPEXDCDPIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13682 SMILE CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 -C13682 InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 -C13682 InChIKey ALSKYCOJJPXPFS-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 -C13683 SMILE O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)[NH2+]2)[C@@H]1\C=C\C#C C19H26NO 1 Marvin 26.1 7 2026-09-18 -C13683 InChI InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-18 -C13683 InChIKey JBRYWENFVHQBGY-GFSCOHCQSA-O Marvin 26.1 7 2026-09-18 -C13684 SMILE [Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-18 -C13684 InChI InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/p-1/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1 C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-18 -C13684 InChIKey AUODDLQVRAJAJM-XJQDNNTCSA-M Marvin 26.1 7 2026-09-18 -C13687 SMILE CC#CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O C14H14O2 0 Marvin 26.1 7 2026-09-18 -C13687 InChI InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C13687 InChIKey WFJPISZWZQHNLX-GELOPOQCSA-N Marvin 26.1 7 2026-09-18 -C13688 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-18 -C13688 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-18 -C13688 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13689 SMILE [Cl-].[O-]S(=O)(=O)c1ccccc1[N+]#N C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-18 -C13689 InChI InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H/p-1 C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-18 -C13689 InChIKey VVIIRGAZGBCWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13690 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -C13690 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -C13690 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13691 SMILE [NH3+]CCc1ccc(OS([O-])(=O)=O)c(O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -C13691 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -C13691 InChIKey DEKNNWJXAQTLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13692 SMILE C1CCc2nnnn2CC1 C6H10N4 0 Marvin 26.1 7 2026-09-18 -C13692 InChI InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 C6H10N4 0 Marvin 26.1 7 2026-09-18 -C13692 InChIKey CWRVKFFCRWGWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13693 SMILE [O-]c1noc2C[NH2+]CCc12 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -C13693 InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -C13693 InChIKey ZXRVKCBLGJOCEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13694 SMILE [O-]C(=O)C1=CC[NH2+]CC1 C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C13694 InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-18 -C13694 InChIKey KRVDMABBKYMBHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13695 SMILE NC(=[NH2+])S\C=C/C([O-])=O C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 -C13695 InChI InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1- C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 -C13695 InChIKey QEYNZJBVNYDZKZ-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 -C13696 SMILE [NH3+][C@@H]1CC[C@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C13696 InChI InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -C13696 InChIKey MLLSSTJTARJLHK-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 -C13697 SMILE [O-]C(=O)c1ccccc1Nc1ccccc1 C13H10NO2 -1 Marvin 26.1 7 2026-09-18 -C13697 InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1 C13H10NO2 -1 Marvin 26.1 7 2026-09-18 -C13697 InChIKey ZWJINEZUASEZBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13698 SMILE [O-]C(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-18 -C13698 InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1 C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-18 -C13698 InChIKey JZFPYUNJRRFVQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13699 SMILE [O-]C(=O)c1c2ccccc2cc2ccccc12 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C13699 InChI InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/p-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C13699 InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13700 SMILE CC(C)(Oc1ccc(Cl)cc1)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C13700 InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C13700 InChIKey TXCGAZHTZHNUAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13701 SMILE CC(Oc1ccc(Cl)cc1)C([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 -C13701 InChI InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 -C13701 InChIKey DKHJWWRYTONYHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13702 SMILE CC([O-])=[NH+]c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)N=C=S)c(c1)S([O-])(=O)=O C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-18 -C13702 InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b3-2+ C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-18 -C13702 InChIKey YJCCSLGGODRWKK-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 -C13703 SMILE C[C@]1(Cc2cc(OCC([O-])=O)c(Cl)c(Cl)c2C1=O)C1CCCC1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-18 -C13703 InChI InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-18 -C13703 InChIKey RNOJGTHBMJBOSP-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 -C13704 SMILE COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S([O-])(=O)=O)c5OC)S([O-])(=O)=O)c4OC)S([O-])(=O)=O)c3OC)S([O-])(=O)=O C32H28O16S4 -4 Marvin 26.1 7 2026-09-18 -C13704 InChI InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4 C32H28O16S4 -4 Marvin 26.1 7 2026-09-18 -C13704 InChIKey MAEQQHLPBNHRBX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C13705 SMILE [O-]C(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O C16H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C13705 InChI InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/p-1 C16H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C13705 InChIKey WBSMIPAMAXNXFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13706 SMILE [O-][N+](=O)c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)[N+]([O-])=O)c(c1)S([O-])(=O)=O C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-18 -C13706 InChI InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/b2-1+ C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-18 -C13706 InChIKey UETHPMGVZHBAFB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -C13707 SMILE CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC([O-])=O)O1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-18 -C13707 InChI InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/p-1/t14-,15-,17-,20-/m1/s1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-18 -C13707 InChIKey WGFOBBZOWHGYQH-MXHNKVEKSA-M Marvin 26.1 7 2026-09-18 -C13708 SMILE CC(C)CN1c2[nH]cnc2C(=O)N(C)C1=O C10H14N4O2 0 Marvin 26.1 7 2026-09-18 -C13708 InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) C10H14N4O2 0 Marvin 26.1 7 2026-09-18 -C13708 InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13709 SMILE CCCN1c2[nH]c(nc2C(=O)N(CCC)C1=O)C1CCCC1 C16H24N4O2 0 Marvin 26.1 7 2026-09-18 -C13709 InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) C16H24N4O2 0 Marvin 26.1 7 2026-09-18 -C13709 InChIKey FFBDFADSZUINTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13710 SMILE [O-]c1cc(on1)C1CC[NH2+]CC1 C8H12N2O2 0 Marvin 26.1 7 2026-09-18 -C13710 InChI InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11) C8H12N2O2 0 Marvin 26.1 7 2026-09-18 -C13710 InChIKey YYOYGSTYWVHCJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13711 SMILE [O-]c1nsc2C[NH2+]CCc12 C6H8N2OS 0 Marvin 26.1 7 2026-09-18 -C13711 InChI InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2OS 0 Marvin 26.1 7 2026-09-18 -C13711 InChIKey DZYJTJJQGHXSFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13712 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -C13712 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 -C13712 InChIKey AURFZBICLPNKBZ-SYBPFIFISA-N Marvin 26.1 7 2026-09-18 -C13713 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H34O3 0 Marvin 26.1 7 2026-09-18 -C13713 InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 C21H34O3 0 Marvin 26.1 7 2026-09-18 -C13713 InChIKey CYKYBWRSLLXBOW-GDYGHMJCSA-N Marvin 26.1 7 2026-09-18 -C13714 SMILE CCC1(C)CCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-18 -C13714 InChI InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 -C13714 InChIKey DRTXQTMTWPIHLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13715 SMILE CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O C19H22O2 0 Marvin 26.1 7 2026-09-18 -C13715 InChI InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 C19H22O2 0 Marvin 26.1 7 2026-09-18 -C13715 InChIKey FEFAIBOZOKSLJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13716 SMILE CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C C15H17N3O3S 0 Marvin 26.1 7 2026-09-18 -C13716 InChI InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3 C15H17N3O3S 0 Marvin 26.1 7 2026-09-18 -C13716 InChIKey ZIGMMUKDYCABPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13717 SMILE CCC1(C)COC(=O)C1 C7H12O2 0 Marvin 26.1 7 2026-09-18 -C13717 InChI InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 -C13717 InChIKey CHDAMWZEYINXCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13718 SMILE ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 -C13718 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 -C13718 InChIKey DFBKLUNHFCTMDC-PICURKEMSA-N Marvin 26.1 7 2026-09-18 -C13719 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)C(=O)c1cccs1 C14H11N3O3S 0 Marvin 26.1 7 2026-09-18 -C13719 InChI InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) C14H11N3O3S 0 Marvin 26.1 7 2026-09-18 -C13719 InChIKey KYRVNWMVYQXFEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13720 SMILE CCC1(C)CCSC1=O C7H12OS 0 Marvin 26.1 7 2026-09-18 -C13720 InChI InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12OS 0 Marvin 26.1 7 2026-09-18 -C13720 InChIKey PSYRIJIIQVMBLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13721 SMILE [Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1 C19H15BNNa 0 Marvin 26.1 7 2026-09-18 -C13721 InChI InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1 C19H15BNNa 0 Marvin 26.1 7 2026-09-18 -C13721 InChIKey QNLQNWKYDWFECJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13722 SMILE CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-18 -C13722 InChI InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/p-5/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1 C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-18 -C13722 InChIKey ZYMMXLQDBUGSID-WKGHCRPTSA-I Marvin 26.1 7 2026-09-18 -C13725 SMILE [Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-18 -C13725 InChI InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-18 -C13725 InChIKey SJEYSFABYSGQBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H]1OP([O-])([O-])=O C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-18 -C13727 InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/p-5/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1 C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-18 -C13727 InChIKey RENVITLQVBEFDT-MZQFDOALSA-I Marvin 26.1 7 2026-09-18 -C13728 SMILE [NH2+]=C1C=CNC=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -C13728 InChI InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -C13728 InChIKey NUKYPUAOHBNCPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13729 SMILE O.CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C C13H21N5O 0 Marvin 26.1 7 2026-09-18 -C13729 InChI InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 C13H21N5O 0 Marvin 26.1 7 2026-09-18 -C13729 InChIKey AFJCNBBHEVLGCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13730 SMILE [O-]C(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C([O-])=O)CC[C@H]2C[NH2+]1 C18H22NO4 -1 Marvin 26.1 7 2026-09-18 -C13730 InChI InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/t12-,14+,15-,16+/m1/s1 C18H22NO4 -1 Marvin 26.1 7 2026-09-18 -C13730 InChIKey YVMADKYPKNLVGU-BVUBDWEXSA-M Marvin 26.1 7 2026-09-18 -C13731 SMILE ONC1=C2C=C(C3=C(CCCC3)C2=NC1=O)[N+]([O-])=O C12H11N3O4 0 Marvin 26.1 7 2026-09-18 -C13731 InChI InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16) C12H11N3O4 0 Marvin 26.1 7 2026-09-18 -C13731 InChIKey SCDBMLHUXJBJSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13732 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -C13732 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -C13732 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-18 -C13733 SMILE CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O C10H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C13733 InChI InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1 C10H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C13733 InChIKey PIXJURSCCVBKRF-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C13734 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -C13734 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -C13734 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13735 SMILE OP([O-])(=O)C[C@@H]1CC[NH2+][C@@H](C1)C([O-])=O C7H13NO5P -1 Marvin 26.1 7 2026-09-18 -C13735 InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-1/t5-,6+/m1/s1 C7H13NO5P -1 Marvin 26.1 7 2026-09-18 -C13735 InChIKey LPMRCCNDNGONCD-RITPCOANSA-M Marvin 26.1 7 2026-09-18 -C13736 SMILE CC12CC3CC(C)(C1)CC([NH3+])(C3)C2 C12H22N 1 Marvin 26.1 7 2026-09-18 -C13736 InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-18 -C13736 InChIKey BUGYDGFZZOZRHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13737 SMILE C[C@]12N[C@H](Cc3ccccc13)c1ccccc21 C16H15N 0 Marvin 26.1 7 2026-09-18 -C13737 InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1 C16H15N 0 Marvin 26.1 7 2026-09-18 -C13737 InChIKey LBOJYSIDWZQNJS-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 -C13738 SMILE [NH3+]C(C([O-])=O)c1nn[n-]n1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-18 -C13738 InChI InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/p-1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-18 -C13738 InChIKey UVJUMJAIELWIIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13739 SMILE Cc1onc([O-])c1[C@@H]([NH3+])C([O-])=O C6H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C13739 InChI InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C13739 InChIKey XIHYCWZNHQMZSX-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -C13740 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 -C13740 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/p-2/t5-,7-,8-,11-/m1/s1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-18 -C13740 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 -C13741 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP(O)([O-])=O)[C@@H](O)[C@H]1O C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 -C13741 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 -C13741 InChIKey UFZTZBNSLXELAL-IOSLPCCCSA-K Marvin 26.1 7 2026-09-18 -C13742 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 -C13742 InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 -C13742 InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C13743 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-18 -C13743 InChI InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-18 -C13743 InChIKey HCIKUKNAJRJFOW-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -C13744 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 -C13744 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 -C13744 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-18 -C13745 SMILE Cc1nc(\N=N\c2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(COP([O-])([O-])=O)c(C=O)c1[O-] C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-18 -C13745 InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/b17-16+ C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-18 -C13745 InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-I Marvin 26.1 7 2026-09-18 -C13746 SMILE Nc1c(cc(Nc2ccc(N=C3NC(=Nc4cccc(c4)S([O-])(=O)=O)N=C(Cl)[N-]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -C13746 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -C13746 InChIKey MFDCWJYWQACXKZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C13747 SMILE CN1C([O-])=Nc2ncn(C)c2C1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -C13747 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -C13747 InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13748 SMILE Cn1c2c[nH+]ccc2c2c(Br)c([O-])c(Br)cc12 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-18 -C13748 InChI InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-18 -C13748 InChIKey BFWFPORISPXHAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13749 SMILE COc1cc(ccc1-c1nc2cccnc2[nH]1)S(C)=O C14H13N3O2S 0 Marvin 26.1 7 2026-09-18 -C13749 InChI InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) C14H13N3O2S 0 Marvin 26.1 7 2026-09-18 -C13749 InChIKey XMFCOYRWYYXZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13750 SMILE C[C@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCC[NH+](C)C[C@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4 C31H43N2O6 1 Marvin 26.1 7 2026-09-18 -C13750 InChI InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/p+1/t20-,21+,24+,27-,28-,29-,30-,31-/m0/s1 C31H43N2O6 1 Marvin 26.1 7 2026-09-18 -C13750 InChIKey ISNYUQWBWALXEY-KQSRDXMQSA-O Marvin 26.1 7 2026-09-18 -C13751 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])NCc1ccccc1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-18 -C13751 InChI InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)/p+1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-18 -C13751 InChIKey KXDROGADUISDGY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13752 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])Nc1ccccc1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-18 -C13752 InChI InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/p+1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-18 -C13752 InChIKey NIOHELZQFBGCEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13753 SMILE CN(C)C(=[NH2+])N=C([O-])c1nc(Cl)c(N)nc1N C8H12ClN7O 0 Marvin 26.1 7 2026-09-18 -C13753 InChI InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17) C8H12ClN7O 0 Marvin 26.1 7 2026-09-18 -C13753 InChIKey AZRZBCASYOBNKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13756 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-18 -C13756 InChI InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-18 -C13756 InChIKey SIGZQNJITOWQEF-VICXVTCVSA-L Marvin 26.1 7 2026-09-18 -C13757 SMILE OC1(O)CCN2C(=[NH2+])N[C@@H](COC([O-])=N)[C@@H]3NC(=[NH2+])N[C@@]123 C10H18N7O4 1 Marvin 26.1 7 2026-09-18 -C13757 InChI InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/p+1/t4-,5-,10-/m0/s1 C10H18N7O4 1 Marvin 26.1 7 2026-09-18 -C13757 InChIKey RPQXVSUAYFXFJA-HGRQIUPRSA-O Marvin 26.1 7 2026-09-18 -C13758 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O C16H15F3N2O4 0 Marvin 26.1 7 2026-09-18 -C13758 InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3 C16H15F3N2O4 0 Marvin 26.1 7 2026-09-18 -C13758 InChIKey ZFLWDHHVRRZMEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13759 SMILE COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1 C22H21NO3 0 Marvin 26.1 7 2026-09-18 -C13759 InChI InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3 C22H21NO3 0 Marvin 26.1 7 2026-09-18 -C13759 InChIKey MDMWHKZANMNXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13760 SMILE CC1=C(C(C(C([O-])=[NH+]c2ccccc2)=C(C)N1)c1ccccc1Cl)C(=O)OCCc1ccccn1 C28H26ClN3O3 0 Marvin 26.1 7 2026-09-18 -C13760 InChI InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33) C28H26ClN3O3 0 Marvin 26.1 7 2026-09-18 -C13760 InChIKey YGKDFWHVQNDMLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13761 SMILE CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC(F)F)C(=O)OC2 C18H17F2NO5 0 Marvin 26.1 7 2026-09-18 -C13761 InChI InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3 C18H17F2NO5 0 Marvin 26.1 7 2026-09-18 -C13761 InChIKey CBPBJKQTVKFOOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13762 SMILE CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O C17H18N4O5 0 Marvin 26.1 7 2026-09-18 -C13762 InChI InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1 C17H18N4O5 0 Marvin 26.1 7 2026-09-18 -C13762 InChIKey LYFZEFDZKPJBJK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -C13763 SMILE COc1cccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1 C26H37N2O3 1 Marvin 26.1 7 2026-09-18 -C13763 InChI InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/p+1 C26H37N2O3 1 Marvin 26.1 7 2026-09-18 -C13763 InChIKey VMVKIDPOEOLUFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13764 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC C28H41N2O5 1 Marvin 26.1 7 2026-09-18 -C13764 InChI InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1 C28H41N2O5 1 Marvin 26.1 7 2026-09-18 -C13764 InChIKey XQLWNAFCTODIRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13765 SMILE COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC C26H38NO8S2 1 Marvin 26.1 7 2026-09-18 -C13765 InChI InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1 C26H38NO8S2 1 Marvin 26.1 7 2026-09-18 -C13765 InChIKey ZROUQTNYPCANTN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13766 SMILE CC(C)C(CCC[NH+](C)CCc1ccccc1)(C#N)c1ccccc1 C23H31N2 1 Marvin 26.1 7 2026-09-18 -C13766 InChI InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1 C23H31N2 1 Marvin 26.1 7 2026-09-18 -C13766 InChIKey DWAWDSVKAUWFHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13767 SMILE CCOc1c2OC(=O)C=Cc2c(OCC)c2ccoc12 C15H14O5 0 Marvin 26.1 7 2026-09-18 -C13767 InChI InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3 C15H14O5 0 Marvin 26.1 7 2026-09-18 -C13767 InChIKey XZJRLHJHYQCJTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13768 SMILE [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O C104H204N32O46S5 0 Marvin 26.1 7 2026-09-18 -C13769 SMILE CCc1cccc2cc(oc12)C(O)C[NH2+]C(C)(C)C C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C13769 InChI InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C13769 InChIKey SSEBTPPFLLCUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13771 SMILE OC(=NCCc1ccccn1)c1ccccc1-c1ccccc1CN=C([O-])OCc1ccccc1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-18 -C13771 InChI InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)/p-1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-18 -C13771 InChIKey FLOLVFLAXFXKBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13772 SMILE CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 C21H37ClN 1 Marvin 26.1 7 2026-09-18 -C13772 InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1 C21H37ClN 1 Marvin 26.1 7 2026-09-18 -C13772 InChIKey WPSYTTKBGAZSCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13773 SMILE CCN(CC)N(O)N=O C4H11N3O2 0 Marvin 26.1 7 2026-09-18 -C13773 InChI InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h9H,3-4H2,1-2H3 C4H11N3O2 0 Marvin 26.1 7 2026-09-18 -C13773 InChIKey GYEBVHSGJPHJRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13776 SMILE Cc1cccc(CC[NH+]2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-18 -C13776 InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3/p+1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-18 -C13776 InChIKey SRUISGSHWFJION-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13777 SMILE CN1CC[NH+](CCCCN2C(=O)CN(\N=C\c3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1 C23H29ClN5O3 1 Marvin 26.1 7 2026-09-18 -C13777 InChI InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/p+1/b25-16+ C23H29ClN5O3 1 Marvin 26.1 7 2026-09-18 -C13777 InChIKey MREBEPTUUMTTIA-PCLIKHOPSA-O Marvin 26.1 7 2026-09-18 -C13778 SMILE CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C13778 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3 C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C13778 InChIKey HVSJHHXUORMCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13779 SMILE O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12 C26H20N2O 0 Marvin 26.1 7 2026-09-18 -C13779 InChI InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2 C26H20N2O 0 Marvin 26.1 7 2026-09-18 -C13779 InChIKey KHJFBUUFMUBONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13780 SMILE O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1 C26H21N3O 0 Marvin 26.1 7 2026-09-18 -C13780 InChI InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 C26H21N3O 0 Marvin 26.1 7 2026-09-18 -C13780 InChIKey YEJCDKJIEMIWRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13781 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2[N-]C(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH2+][*])c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C([O-])=O C78H77Cl2N9O32 -1 Marvin 26.1 7 2026-09-18 -C13782 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=CC1=O C27H33NO4 0 Marvin 26.1 7 2026-09-18 -C13782 InChI InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 C27H33NO4 0 Marvin 26.1 7 2026-09-18 -C13782 InChIKey ACNHBCIZLNNLRS-UBGQALKQSA-N Marvin 26.1 7 2026-09-18 -C13783 SMILE C1N=C2C=CN(Cc3cccc(CN4C=C\C(=N/Cc5ccc1cc5)c1ccccc41)c3)c1ccccc21 C34H28N4 0 Marvin 26.1 7 2026-09-18 -C13783 InChI InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/b35-31+,36-32+ C34H28N4 0 Marvin 26.1 7 2026-09-18 -C13783 InChIKey HZWVJPDDZQOYGA-QUTRQNJUSA-N Marvin 26.1 7 2026-09-18 -C13784 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -C13784 InChI InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -C13784 InChIKey KBFUQFVFYYBHBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13785 SMILE OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl C19H15ClO 0 Marvin 26.1 7 2026-09-18 -C13785 InChI InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H C19H15ClO 0 Marvin 26.1 7 2026-09-18 -C13785 InChIKey KTVAHLGKTSPDOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13786 SMILE O=C(OCC[NH+]1CCCCCC1)C(C1CCCCC1)c1ccsc1 C20H32NO2S 1 Marvin 26.1 7 2026-09-18 -C13786 InChI InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1 C20H32NO2S 1 Marvin 26.1 7 2026-09-18 -C13786 InChIKey MMNICIJVQJJHHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13787 SMILE CC(C)CCCCCCCCC\C=C/CCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 -C13787 InChI InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/p-1/b9-7- C19H35O2 -1 Marvin 26.1 7 2026-09-18 -C13787 InChIKey QWCJNFBLSZGETP-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 -C13788 SMILE C(C#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc12)[NH+]1CCCCCC1 C30H32N 1 Marvin 26.1 7 2026-09-18 -C13788 InChI InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1 C30H32N 1 Marvin 26.1 7 2026-09-18 -C13788 InChIKey ZKLIBSYZMKSRJE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13789 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC([*])CC(O)CC([*])CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=CC=CC=CC=CC=CC=CC1C)O2)C([O-])=O C58H82N2O17 0 Marvin 26.1 7 2026-09-18 -C13790 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -C13790 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -C13790 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -C13791 SMILE CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -C13791 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -C13791 InChIKey PVMIAUUBHIBDJY-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -C13792 SMILE CCCCCCCCCC\C=C/CCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-18 -C13792 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/p-1/b13-12- C17H31O3 -1 Marvin 26.1 7 2026-09-18 -C13792 InChIKey IZQFBIOUXQEERU-SEYXRHQNSA-M Marvin 26.1 7 2026-09-18 -C13793 SMILE CCCC\C(Br)=C\C([O-])=O C7H10BrO2 -1 Marvin 26.1 7 2026-09-18 -C13793 InChI InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/p-1/b6-5- C7H10BrO2 -1 Marvin 26.1 7 2026-09-18 -C13793 InChIKey ZWQSWMXYEPWSRT-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 -C13794 SMILE C1CN(CC[NH2+]1)c1nnc2-c3ccccc3Cc3ccccc3-n12 C19H20N5 1 Marvin 26.1 7 2026-09-18 -C13794 InChI InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2/p+1 C19H20N5 1 Marvin 26.1 7 2026-09-18 -C13794 InChIKey GXFWOMYQHNODFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13795 SMILE CCCCCCCCCCC[C@H]([NH3+])C([O-])=O C13H27NO2 0 Marvin 26.1 7 2026-09-18 -C13795 InChI InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1 C13H27NO2 0 Marvin 26.1 7 2026-09-18 -C13795 InChIKey JZXHUPALAOUFMA-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C13796 SMILE COc1ccc(cc1)C1=NN(CCCC([O-])=O)C(=[NH2+])C=C1 C15H17N3O3 0 Marvin 26.1 7 2026-09-18 -C13796 InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20) C15H17N3O3 0 Marvin 26.1 7 2026-09-18 -C13796 InChIKey ACVGNKYJVGNLIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13797 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=[NH2+])N2 C18H29N2O2 1 Marvin 26.1 7 2026-09-18 -C13797 InChI InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/p+1/t10-,11+,12+,13+,16-,17+,18+/m1/s1 C18H29N2O2 1 Marvin 26.1 7 2026-09-18 -C13797 InChIKey LLAKESJIQFAQJA-PLCDLCHKSA-O Marvin 26.1 7 2026-09-18 -C13798 SMILE CCCCCCc1ccc(CCCCCCCC([O-])=O)o1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C13798 InChI InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/p-1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C13798 InChIKey SZNVIDWMWMWUCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13799 SMILE COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]1[NH+](C)CCc2cc3OCOc3cc12 C21H22NO6 1 Marvin 26.1 7 2026-09-18 -C13799 InChI InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19+/m0/s1 C21H22NO6 1 Marvin 26.1 7 2026-09-18 -C13799 InChIKey JZUTXVTYJDCMDU-RBUKOAKNSA-O Marvin 26.1 7 2026-09-18 -C13800 SMILE CCCCC\C=C/C\C(=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C13800 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/p-1/b11-8-,17-15+ C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C13800 InChIKey LELVHAQTWXTCLY-XYWKCAQWSA-M Marvin 26.1 7 2026-09-18 -C13802 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C13802 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C13802 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-18 -C13803 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -C13803 InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C13803 InChIKey DUHUCHOQIDJXAT-OLVMNOGESA-N Marvin 26.1 7 2026-09-18 -C13804 SMILE C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)[NH+]3CCOCC3)C1CCC2C(=O)CCl C25H41ClNO3 1 Marvin 26.1 7 2026-09-18 -C13804 InChI InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1 C25H41ClNO3 1 Marvin 26.1 7 2026-09-18 -C13804 InChIKey NZFNABGZEQPYBX-NZVKSUHHSA-O Marvin 26.1 7 2026-09-18 -C13805 SMILE CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc21 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -C13805 InChI InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -C13805 InChIKey WGNGIELOOKACSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13806 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C23H42N5O3 1 Marvin 26.1 7 2026-09-18 -C13806 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+1/t21-/m0/s1 C23H42N5O3 1 Marvin 26.1 7 2026-09-18 -C13806 InChIKey DTWANULJDRVTFI-NRFANRHFSA-O Marvin 26.1 7 2026-09-18 -C13807 SMILE CCCCC[C@H](O)\C=C\[C@@H](C=O)[C@@H](C\C=C/CCCC([O-])=O)C(C)=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C13807 InChI InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C13807 InChIKey WJWAORNTZNRHBP-QNUMDXCLSA-M Marvin 26.1 7 2026-09-18 -C13808 SMILE CCCCC[C@H](O)\C=C\[C@H]([C@@H](C\C=C/CCCC([O-])=O)C=O)C(C)=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C13808 InChI InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/p-1/b8-5-,14-13+/t17-,18-,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -C13808 InChIKey MLLWPVVMXGUOHD-QNUMDXCLSA-M Marvin 26.1 7 2026-09-18 -C13809 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C13809 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C13809 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-18 -C13810 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13810 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13810 InChIKey QXSYLWTUKSQQCP-NTJQXXRSSA-N Marvin 26.1 7 2026-09-18 -C13811 SMILE C1C[NH2+]CCN1.[O-]C(=O)CCCCC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C13811 InChI InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2/p-1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C13811 InChIKey BVEGEKOBSPXUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13812 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13812 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13812 InChIKey QXSYLWTUKSQQCP-VZCZYXORSA-N Marvin 26.1 7 2026-09-18 -C13813 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13813 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13813 InChIKey QXSYLWTUKSQQCP-XJHMFZNOSA-N Marvin 26.1 7 2026-09-18 -C13814 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13814 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-18 -C13814 InChIKey QXSYLWTUKSQQCP-FKVRNRQVSA-N Marvin 26.1 7 2026-09-18 -C13815 SMILE CCCCC[N+](CCCCC)(CCCCC)CCCCC C20H44N 1 Marvin 26.1 7 2026-09-18 -C13815 InChI InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 C20H44N 1 Marvin 26.1 7 2026-09-18 -C13815 InChIKey GJSGYPDDPQRWPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13816 SMILE CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C13816 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C13816 InChIKey PMTMAFAPLCGXGK-GTOOTHNYSA-M Marvin 26.1 7 2026-09-18 -C13817 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1c(Br)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-18 -C13817 InChI InChI=1S/C10H10BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H3-,12,14,15,18,19,20)/q-1/p-1/t2-,4-,5-,8-/m1/s1 C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-18 -C13817 InChIKey IZBBYBSFNHFEAM-UMMCILCDSA-M Marvin 26.1 7 2026-09-18 -C13818 SMILE CC\C=C/C\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-18 -C13818 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,10-9-,14-12+ C22H33O5 -1 Marvin 26.1 7 2026-09-18 -C13818 InChIKey XAFFULPVQSAGOV-GSPMAKDWSA-M Marvin 26.1 7 2026-09-18 -C13819 SMILE CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-18 -C13819 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/p-1/b4-3-,8-7-,9-6-,15-14+ C22H33O5 -1 Marvin 26.1 7 2026-09-18 -C13819 InChIKey HLOKCEDYFAXGRQ-UGCWMZKCSA-M Marvin 26.1 7 2026-09-18 -C13820 SMILE CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C13820 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1 C15H20N2O4S 0 Marvin 26.1 7 2026-09-18 -C13820 InChIKey HVSJHHXUORMCGK-UONOGXRCSA-N Marvin 26.1 7 2026-09-18 -C13821 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 -C13821 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 -C13821 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13822 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](OC(=O)CCCCCCCCC)[C@H](C)OC(=O)CCCCCCCCC C42H82O4 0 Marvin 26.1 7 2026-09-18 -C13822 InChI InChI=1S/C42H82O4/c1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-30-33-36-40(46-42(44)38-35-32-28-16-13-10-7-3)39(4)45-41(43)37-34-31-27-15-12-9-6-2/h39-40H,5-38H2,1-4H3/t39-,40+/m0/s1 C42H82O4 0 Marvin 26.1 7 2026-09-18 -C13822 InChIKey HUAWYSBBXLTGLE-IOLBBIBUSA-N Marvin 26.1 7 2026-09-18 -C13823 SMILE O=C1CCCCCCCCCCO1 C11H20O2 0 Marvin 26.1 7 2026-09-18 -C13823 InChI InChI=1S/C11H20O2/c12-11-9-7-5-3-1-2-4-6-8-10-13-11/h1-10H2 C11H20O2 0 Marvin 26.1 7 2026-09-18 -C13823 InChIKey MVOSYKNQRRHGKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13824 SMILE CN1c2ccccc2C(=N[C@H](Cc2c[nH]c3ccccc23)C1=O)c1ccccc1F C25H20FN3O 0 Marvin 26.1 7 2026-09-18 -C13824 InChI InChI=1S/C25H20FN3O/c1-29-23-13-7-4-10-19(23)24(18-9-2-5-11-20(18)26)28-22(25(29)30)14-16-15-27-21-12-6-3-8-17(16)21/h2-13,15,22,27H,14H2,1H3/t22-/m1/s1 C25H20FN3O 0 Marvin 26.1 7 2026-09-18 -C13824 InChIKey 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HEDRZPFGACZZDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13828 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=NCCO C22H39NO2 0 Marvin 26.1 7 2026-09-18 -C13828 InChI InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12- C22H39NO2 0 Marvin 26.1 7 2026-09-18 -C13828 InChIKey ULQWKETUACYZLI-QNEBEIHSSA-N Marvin 26.1 7 2026-09-18 -C13829 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=NCCO C24H41NO2 0 Marvin 26.1 7 2026-09-18 -C13829 InChI InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15- C24H41NO2 0 Marvin 26.1 7 2026-09-18 -C13829 InChIKey FMVHVRYFQIXOAF-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -C13830 SMILE COc1ccc(Cl)cc1[C@]1(F)C([O-])=[NH+]c2cc(ccc12)C(F)(F)F C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-18 -C13830 InChI InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1 C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-18 -C13830 InChIKey ULYONBAOIMCNEH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C13831 SMILE CCCCCCCCCCCC(O)=N C12H25NO 0 Marvin 26.1 7 2026-09-18 -C13831 InChI InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) C12H25NO 0 Marvin 26.1 7 2026-09-18 -C13831 InChIKey ILRSCQWREDREME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13832 SMILE CCCCCCC\C=C/C\C=C/C\C=C/CCC#N C18H29N 0 Marvin 26.1 7 2026-09-18 -C13832 InChI InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14- C18H29N 0 Marvin 26.1 7 2026-09-18 -C13832 InChIKey IZQMXCVZGSWCLH-ORZIMQNZSA-N Marvin 26.1 7 2026-09-18 -C13833 SMILE Oc1nc2cc(ccc2n1-c1cc(ccc1O)C(F)(F)F)C(F)(F)F C15H8F6N2O2 0 Marvin 26.1 7 2026-09-18 -C13833 InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) C15H8F6N2O2 0 Marvin 26.1 7 2026-09-18 -C13833 InChIKey YLFMCMWKHSDUCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13834 SMILE CCCCCCCCCCCCC C13H28 0 Marvin 26.1 7 2026-09-18 -C13834 InChI InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 C13H28 0 Marvin 26.1 7 2026-09-18 -C13834 InChIKey IIYFAKIEWZDVMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13835 SMILE Oc1ccc(Cl)cc1NC([O-])=[NH+]c1cccc(c1)C(F)(F)F C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-18 -C13835 InChI InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22) C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-18 -C13835 InChIKey KRHJDJMOIKRPNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13836 SMILE CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F C20H17F3N2O4 0 Marvin 26.1 7 2026-09-18 -C13836 InChI 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InChIKey CROUPKILZUPLQA-ITVSDQETSA-M Marvin 26.1 7 2026-09-18 -C13838 SMILE CCCCCC[C@H]1C[C@H]1CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 -C13838 InChI InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1/t17-,18+/m0/s1 C19H35O2 -1 Marvin 26.1 7 2026-09-18 -C13838 InChIKey IJKRDVKGCQRKBI-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 -C13840 SMILE CCn1c(O)nc2ccccc12 C9H10N2O 0 Marvin 26.1 7 2026-09-18 -C13840 InChI InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12) C9H10N2O 0 Marvin 26.1 7 2026-09-18 -C13840 InChIKey CXUCKELNYMZTRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C13841 SMILE Clc1ccc2OC(=[NH2+])Nc2c1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-18 -C13841 InChI InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)/p+1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-18 -C13841 InChIKey YGCODSQDUUUKIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C13842 SMILE 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 -C13856 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 -C13856 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -C13857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 -C13857 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 -C13857 InChIKey DCPCOKIYJYGMDN-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -C13858 SMILE CCCCCCCCCCCCCCCCCCOCC(O)CO C21H44O3 0 Marvin 26.1 7 2026-09-18 -C13858 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 C21H44O3 0 Marvin 26.1 7 2026-09-18 -C13858 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InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H59NO11P -1 Marvin 26.1 7 2026-09-18 -C13898 InChIKey URBBRAZIPCKXJD-GHVJWSGMSA-M Marvin 26.1 7 2026-09-18 -C13900 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C([O-])=O C32H57NO11P -1 Marvin 26.1 7 2026-09-18 -C13900 InChI InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H57NO11P -1 Marvin 26.1 7 2026-09-18 -C13900 InChIKey PEZXEQJZQAVYCZ-GHVJWSGMSA-M Marvin 26.1 7 2026-09-18 -C13901 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=O C32H60NO10P 0 Marvin 26.1 7 2026-09-18 -C13901 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 -C13927 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C29H52N10O6 0 Marvin 26.1 7 2026-09-18 -C13927 InChI InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1 C29H52N10O6 0 Marvin 26.1 7 2026-09-18 -C13927 InChIKey FTNICLJXPYLDAH-GOTSBHOMSA-N Marvin 26.1 7 2026-09-18 -C13929 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 -C13929 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/t22-,24-/m0/s1 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 -C13929 InChIKey ONYMEUPDKAAGRV-UPVQGACJSA-N Marvin 26.1 7 2026-09-18 -C13931 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC([O-])=NCCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C27H46N7O6 -1 Marvin 26.1 7 2026-09-18 -C13931 InChI InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p-1/t22-/m0/s1 C27H46N7O6 -1 Marvin 26.1 7 2026-09-18 -C13931 InChIKey SJLRBGDPTALRDM-QFIPXVFZSA-M Marvin 26.1 7 2026-09-18 -C13932 SMILE 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InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 -C13937 InChIKey UNKZFZXETDVKBY-ZOFYPJTFSA-M Marvin 26.1 7 2026-09-18 -C13938 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 -C13938 InChI InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-18 -C13938 InChIKey NOMMSPDMDKUROE-YIMSBROXSA-M Marvin 26.1 7 2026-09-18 -C13940 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 -C13940 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 -C13940 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 -C13945 SMILE CCCCCCCCC(=O)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -C13945 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -C13945 InChIKey JBFDBSZCFDASAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C13946 SMILE CCCCCCCCC\C=C/CCCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-18 -C13946 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/p-1/b12-11- C17H31O3 -1 Marvin 26.1 7 2026-09-18 -C13946 InChIKey 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CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C13952 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C13952 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-18 -C13958 SMILE CCCCC\C=C(/C\C=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C13958 InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/p-1/b12-9-,17-14+ C18H30NO4 -1 Marvin 26.1 7 2026-09-18 -C13958 InChIKey ZYFTUIURWQWFKQ-QIAGQCQHSA-M Marvin 26.1 7 2026-09-18 -C13962 SMILE [Na+].O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-18 -C13962 InChI InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-2/t10-,13-;/m1./s1 C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-18 -C13962 InChIKey RPLOPBHEZLFENN-HTMVYDOJSA-L Marvin 26.1 7 2026-09-18 -C13963 SMILE CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C23H34O5 0 Marvin 26.1 7 2026-09-18 -C13963 InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 -C13963 InChIKey AJLFOPYRIVGYMJ-INTXDZFKSA-N Marvin 26.1 7 2026-09-18 -C13964 SMILE [Ca++].C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6CaO4P 1 Marvin 26.1 7 2026-09-18 -C13964 InChI InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-1/t2-,3+;/m0./s1 C3H6CaO4P 1 Marvin 26.1 7 2026-09-18 -C13964 InChIKey YMZJBJPWTXJQMR-LJUKVTEVSA-M Marvin 26.1 7 2026-09-18 -C13967 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-18 -C13967 InChI InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-3/t9?,10-,11+,14-;;/m1../s1 C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-18 -C13967 InChIKey RTYJTGSCYUUYAL-YCAHSCEMSA-K Marvin 26.1 7 2026-09-18 -C13968 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-18 -C13968 InChI InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-2/t11-,13-,16-;/m1./s1 C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-18 -C13968 InChIKey OJMNTWPPFNMOCJ-CFOLLTDRSA-L Marvin 26.1 7 2026-09-18 -C13973 SMILE O.[Na+].COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-18 -C13973 InChI InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-2/t11-,12+,15-;;/m1../s1 C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-18 -C13973 InChIKey NRZPASQBOYNGHR-HWROMZCQSA-L Marvin 26.1 7 2026-09-18 -C13974 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O14S 0 Marvin 26.1 7 2026-09-18 -C13974 InChI InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H58N4O14S 0 Marvin 26.1 7 2026-09-18 -C13974 InChIKey AQTQHPDCURKLKT-JKDPCDLQSA-N Marvin 26.1 7 2026-09-18 -C13976 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-18 -C13976 InChI InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-2/t15?,16-,17+,20-;/m1./s1 C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-18 -C13976 InChIKey JXSBZDNBNJTHBJ-JPZUGYNPSA-L Marvin 26.1 7 2026-09-18 -C13978 SMILE [Cl-].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-18 -C13978 InChI InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/p-1/t15-,16-,17+,20-,23?;/m1./s1 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-18 -C13978 InChIKey PAZSYTCTHYSIAO-WVFSJLEKSA-M Marvin 26.1 7 2026-09-18 -C13980 SMILE [K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22KN3O4S 0 Marvin 26.1 7 2026-09-18 -C13980 InChI InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1 C19H22KN3O4S 0 Marvin 26.1 7 2026-09-18 -C13980 InChIKey QRSPJBLLJXVPDD-XFAPPKAWSA-M Marvin 26.1 7 2026-09-18 -C13993 SMILE O.[Cl-].[O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-18 -C13993 InChI InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2/p-1 C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-18 -C13993 InChIKey ARPUHYJMCVWYCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14001 SMILE [Na+].CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NNaO5S 0 Marvin 26.1 7 2026-09-18 -C14001 InChI InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1 C8H10NNaO5S 0 Marvin 26.1 7 2026-09-18 -C14001 InChIKey NKZMPZCWBSWAOX-IBTYICNHSA-M Marvin 26.1 7 2026-09-18 -C14002 SMILE O.[Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-18 -C14002 InChI InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/p-1/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1 C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-18 -C14002 InChIKey LFZGYTBWUHCAKF-DCNJEFSFSA-M Marvin 26.1 7 2026-09-18 -C14007 SMILE [Na+].[Na+].CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-18 -C14007 InChI InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-4/b12-6-;;/t13?,15-,17+;;/m1../s1 C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-18 -C14007 InChIKey ZQQALMSFFARWPK-GLHLDKNHSA-J Marvin 26.1 7 2026-09-18 -C14010 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-18 -C14010 InChI InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-18 -C14010 InChIKey KCUWTKOTPIUBRI-VICXVTCVSA-L Marvin 26.1 7 2026-09-18 -C14015 SMILE Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C24H27NO4 0 Marvin 26.1 7 2026-09-18 -C14015 InChI InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10) C24H27NO4 0 Marvin 26.1 7 2026-09-18 -C14015 InChIKey RTSZUSOHOIFYSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14021 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-18 -C14021 InChI InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-3/t7-,8-,9+,12-;;/m1../s1 C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-18 -C14021 InChIKey ZBBCUBMBMZNEME-QBGWIPKPSA-K Marvin 26.1 7 2026-09-18 -C14029 SMILE [O-]C(=O)\C=C/C([O-])=O.CC(CN1c2ccccc2CCc2ccccc12)C[NH+](C)C C24H29N2O4 -1 Marvin 26.1 7 2026-09-18 -C14029 InChI InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C24H29N2O4 -1 Marvin 26.1 7 2026-09-18 -C14029 InChIKey YDGHCKHAXOUQOS-BTJKTKAUSA-M Marvin 26.1 7 2026-09-18 -C14034 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c2ccccc2)C(=O)C1=O C23H24N5O7S -3 Marvin 26.1 7 2026-09-18 -C14034 InChI InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-3/t13-,14-,15+,20-/m1/s1 C23H24N5O7S -3 Marvin 26.1 7 2026-09-18 -C14034 InChIKey IVBHGBMCVLDMKU-GXNBUGAJSA-K Marvin 26.1 7 2026-09-18 -C14039 SMILE ClC(Cl)=C C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C14039 InChI InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C2H2Cl2 0 Marvin 26.1 7 2026-09-18 -C14039 InChIKey LGXVIGDEPROXKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14040 SMILE [O-][N+](=O)c1cccc2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-18 -C14040 InChI InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H C10H7NO2 0 Marvin 26.1 7 2026-09-18 -C14040 InChIKey RJKGJBPXVHTNJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14042 SMILE [Na+].[I-] INa 0 Marvin 26.1 7 2026-09-18 -C14042 InChI InChI=1S/HI.Na/h1H;/q;+1/p-1 INa 0 Marvin 26.1 7 2026-09-18 -C14042 InChIKey FVAUCKIRQBBSSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14043 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O3 0 Marvin 26.1 7 2026-09-18 -C14043 InChI InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1 C18H26O3 0 Marvin 26.1 7 2026-09-18 -C14043 InChIKey NXIASLUNMKAUTN-WFKFIOEPSA-N Marvin 26.1 7 2026-09-18 -C14044 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-18 -C14044 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 -C14044 InChIKey MFDUGTOOXGORRX-ZROAIIAPSA-N Marvin 26.1 7 2026-09-18 -C14045 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C25H34O3 0 Marvin 26.1 7 2026-09-18 -C14045 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 -C14045 InChIKey CAXVJDRXJFKYQP-LKODNMENSA-N Marvin 26.1 7 2026-09-18 -C14049 SMILE [K+].[K+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59K2O16 -1 Marvin 26.1 7 2026-09-18 -C14049 InChI InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1 C42H59K2O16 -1 Marvin 26.1 7 2026-09-18 -C14049 InChIKey BIVBRWYINDPWKA-VLQRKCJKSA-K Marvin 26.1 7 2026-09-18 -C14053 SMILE CS([O-])(=O)=O.CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C32H44N5O8S -1 Marvin 26.1 7 2026-09-18 -C14053 InChI InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/p-1/t19-,21-,23-,24+,26+,30-,31+;/m1./s1 C32H44N5O8S -1 Marvin 26.1 7 2026-09-18 -C14053 InChIKey UOOWRCRLTSXSAV-GSZJWLEYSA-M Marvin 26.1 7 2026-09-18 -C14054 SMILE CS([O-])(=O)=O.CC[C@H](C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-18 -C14054 InChI 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InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 C38H64NO14 1 Marvin 26.1 7 2026-09-18 -C14060 InChIKey CQSPEFZMAFYKML-RQWHEHCQSA-O Marvin 26.1 7 2026-09-18 -C14061 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C39H64NO15 1 Marvin 26.1 7 2026-09-18 -C14061 InChI InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1 C39H64NO15 1 Marvin 26.1 7 2026-09-18 -C14061 InChIKey ZGKBDJKFINKSNH-FRFMCBNZSA-O Marvin 26.1 7 2026-09-18 -C14062 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C37H62NO14 1 Marvin 26.1 7 2026-09-18 -C14062 InChI InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/p+1/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-18 -C14062 InChIKey LOJFCOBMHWVESZ-MXYURFFASA-O Marvin 26.1 7 2026-09-18 -C14063 SMILE CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C41H70NO14 1 Marvin 26.1 7 2026-09-18 -C14063 InChI InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/p+1/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C41H70NO14 1 Marvin 26.1 7 2026-09-18 -C14063 InChIKey CUDHGRIZNLIHBG-TYBIZVFLSA-O Marvin 26.1 7 2026-09-18 -C14064 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C35H58NO13 1 Marvin 26.1 7 2026-09-18 -C14077 SMILE c1ccc2c3nc(nc4nc([n-]c5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1 C32H17N8 -1 Marvin 26.1 7 2026-09-18 -C14077 InChI InChI=1S/C32H17N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H-,33,34,35,36,37,38,39,40)/q-1 C32H17N8 -1 Marvin 26.1 7 2026-09-18 -C14077 InChIKey YSZJMRCSMGEWDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14078 SMILE [Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-18 -C14078 InChI InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-18 -C14078 InChIKey IQFVPQOLBLOTPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C14079 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C14079 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C14079 InChIKey PFTAWBLQPZVEMU-HIFRSBDPSA-N Marvin 26.1 7 2026-09-18 -C14081 SMILE [Cl-].Cc1ccc(Nc2nccs2)c(O)c1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-18 -C14081 InChI InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H/p-1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-18 -C14081 InChIKey OAQDENGCTUPZEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14082 SMILE Cc1cccc2ccccc12 C11H10 0 Marvin 26.1 7 2026-09-18 -C14082 InChI InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 C11H10 0 Marvin 26.1 7 2026-09-18 -C14082 InChIKey QPUYECUOLPXSFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14083 SMILE Cc1cccc2C=C[C@H](O)[C@H](O)c12 C11H12O2 0 Marvin 26.1 7 2026-09-18 -C14083 InChI InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1 C11H12O2 0 Marvin 26.1 7 2026-09-18 -C14083 InChIKey DHOOIOZYXOGWHB-ONGXEEELSA-N Marvin 26.1 7 2026-09-18 -C14084 SMILE Cc1cccc2ccc(O)c(O)c12 C11H10O2 0 Marvin 26.1 7 2026-09-18 -C14084 InChI InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 -C14084 InChIKey KYYXBLAPBDWXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14085 SMILE Cc1cccc2C=CC(O)(Oc12)C([O-])=O C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C14085 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C14085 InChIKey NDNLINRFIZVPBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14086 SMILE Cc1cccc(\C=C\C(=O)C([O-])=O)c1O C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C14086 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b6-5+ C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C14086 InChIKey DWONKORAGIKGGD-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -C14087 SMILE Cc1cccc(C=O)c1O C8H8O2 0 Marvin 26.1 7 2026-09-18 -C14087 InChI 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InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,27?,28-,29-,30?,34-/m1/s1 C36H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C14118 InChIKey RMOYWSYICKVNGV-JRBQSZAISA-H Marvin 26.1 7 2026-09-18 -C14119 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)C(=O)c1ccc2ccccc2c1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C14119 InChI InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,28-,29-,30+,34-/m1/s1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C14119 InChIKey GXAPHCAQTPKOBU-GKUVPWJKSA-H Marvin 26.1 7 2026-09-18 -C14120 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C14120 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C14120 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 -C14122 SMILE COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CC[NH+](C)C)c1cccc2ccccc12 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-18 -C14122 InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-18 -C14122 InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-O Marvin 26.1 7 2026-09-18 -C14123 SMILE CC(C)(C)c1cnc(CSc2cnc(CC(=O)Nc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-18 -C14123 InChI InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-22-11-26-21(33-22)8-19(30)27-16-6-4-15(5-7-16)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,27,30)/p+1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-18 -C14123 InChIKey UFOXIKRFTOAYEM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14125 SMILE CC(C)c1nc(sc1C([O-])=NC[C@H](NS(=O)(=O)c1ccccc1)C([O-])=O)N1CCC(CC1)C1CC[NH2+]CC1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C14125 InChI InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/p-1/t21-/m0/s1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-18 -C14125 InChIKey MEZPFQCSPHLLNE-NRFANRHFSA-M Marvin 26.1 7 2026-09-18 -C14126 SMILE COc1ccc(cc1OC)S(=O)(=O)[N-]c1nc(cs1)-c1cccc(c1)[N+]([O-])=O C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-18 -C14126 InChI InChI=1S/C17H14N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3/q-1 C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-18 -C14126 InChIKey OVHKVTFKWLLESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14127 SMILE COc1cc(O)c(cc1OC)C([O-])=Nc1nc(cs1)C(O)=NCC[NH+](C(C)C)C(C)C C21H30N4O5S 0 Marvin 26.1 7 2026-09-18 -C14127 InChI InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) C21H30N4O5S 0 Marvin 26.1 7 2026-09-18 -C14127 InChIKey TWHZNAUBXFZMCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14128 SMILE Clc1ccc(cc1Cl)C1=C(SC(=[NH2+])N1)c1ccncc1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-18 -C14128 InChI InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)/p+1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-18 -C14128 InChIKey BEPGKLOHQTXUHX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14129 SMILE COc1cc(Cl)c(cc1C)-c1nc(sc1C)N(CC#C)[C@@H](CC1CC1)c1ccc(C)c(F)c1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-18 -C14129 InChI InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-18 -C14129 InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N Marvin 26.1 7 2026-09-18 -C14130 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 -C14130 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14130 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14131 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -C14131 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -C14131 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -C14132 SMILE CCCCCCCCc1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-18 -C14132 InChI InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 C14H22O 0 Marvin 26.1 7 2026-09-18 -C14132 InChIKey NTDQQZYCCIDJRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14133 SMILE ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl C14H8Cl4 0 Marvin 26.1 7 2026-09-18 -C14133 InChI InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H C14H8Cl4 0 Marvin 26.1 7 2026-09-18 -C14133 InChIKey ZDYJWDIWLRZXDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14134 SMILE C(=C(c1ccccc1)c1ccccc1)c1ccccc1 C20H16 0 Marvin 26.1 7 2026-09-18 -C14134 InChI InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H C20H16 0 Marvin 26.1 7 2026-09-18 -C14134 InChIKey MKYQPGPNVYRMHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14135 SMILE CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 C17H22N2 0 Marvin 26.1 7 2026-09-18 -C14135 InChI InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 C17H22N2 0 Marvin 26.1 7 2026-09-18 -C14135 InChIKey JNRLEMMIVRBKJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14136 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl C14H11Cl3O2 0 Marvin 26.1 7 2026-09-18 -C14136 InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H C14H11Cl3O2 0 Marvin 26.1 7 2026-09-18 -C14136 InChIKey IUGDILGOLSSKNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14137 SMILE Oc1ccc2OC(=CC(=O)c2c1)c1ccccc1 C15H10O3 0 Marvin 26.1 7 2026-09-18 -C14137 InChI InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 -C14137 InChIKey GPZYYYGYCRFPBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14138 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 -C14138 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14138 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14139 SMILE CCC(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14139 InChI InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14139 InChIKey ZUTYZAFDFLLILI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14142 SMILE CCC(C)c1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-18 -C14142 InChI InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 C10H14 0 Marvin 26.1 7 2026-09-18 -C14142 InChIKey ZJMWRROPUADPEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14143 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C14143 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C14143 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -C14144 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C14144 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C14144 InChIKey ZFXICKRXPZTFPB-KCQRSJHASA-H Marvin 26.1 7 2026-09-18 -C14145 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C14145 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C14145 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 -C14146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-18 -C14146 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-18 -C14146 InChIKey IGABZIVJSNQMPZ-FILYMEKXSA-N Marvin 26.1 7 2026-09-18 -C14147 SMILE [NH2+]=C1NC(=[NH2+])NC(N1)=[NH+]C1CC1 C6H13N6 3 Marvin 26.1 7 2026-09-18 -C14147 InChI InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/p+3 C6H13N6 3 Marvin 26.1 7 2026-09-18 -C14147 InChIKey LVQDKIWDGQRHTE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C14148 SMILE [O-]C1=[NH+]C(=[NH2+])NC(N1)=[NH+]C1CC1 C6H11N5O 2 Marvin 26.1 7 2026-09-18 -C14148 InChI InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)/p+2 C6H11N5O 2 Marvin 26.1 7 2026-09-18 -C14148 InChIKey YWSPFJMRXWALBW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C14149 SMILE [O-]C1=NC(=NC2CC2)[NH+]=C([O-])[N-]1 C6H6N4O2 -2 Marvin 26.1 7 2026-09-18 -C14149 InChI InChI=1S/C6H7N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H6N4O2 -2 Marvin 26.1 7 2026-09-18 -C14149 InChIKey IBTWXWSVWJXZRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14150 SMILE [NH3+]C1CC1 C3H8N 1 Marvin 26.1 7 2026-09-18 -C14150 InChI InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1 C3H8N 1 Marvin 26.1 7 2026-09-18 -C14150 InChIKey HTJDQJBWANPRPF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14151 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -C14151 InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -C14151 InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-18 -C14152 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -C14152 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21?,22?,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -C14152 InChIKey WGVKWNUPNGFDFJ-CBIUGAAKSA-N Marvin 26.1 7 2026-09-18 -C14153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -C14153 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -C14153 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 -C14154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -C14154 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -C14154 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 -C14155 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -C14155 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -C14155 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 -C14156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-18 -C14156 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-18 -C14156 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-18 -C14157 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14157 InChI InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14157 InChIKey BGFRISIFIPOKIE-NSBKTGGPSA-N Marvin 26.1 7 2026-09-18 -C14158 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O4 0 Marvin 26.1 7 2026-09-18 -C14158 InChI InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1 C28H46O4 0 Marvin 26.1 7 2026-09-18 -C14158 InChIKey SYIBODKBOJFRIS-AZEALQJHSA-N Marvin 26.1 7 2026-09-18 -C14159 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14159 InChI InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14159 InChIKey DMGVMSPIKNEWJI-DFSZRRHNSA-N Marvin 26.1 7 2026-09-18 -C14160 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14160 InChI InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 -C14160 InChIKey CREDXYMKNYHUGY-DEEMEZQZSA-N Marvin 26.1 7 2026-09-18 -C14161 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-18 -C14161 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 -C14161 InChIKey QYXZQZMPZUEEML-SQLMURCQSA-M Marvin 26.1 7 2026-09-18 -C14162 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O4 -1 Marvin 26.1 7 2026-09-18 -C14162 InChI InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O4 -1 Marvin 26.1 7 2026-09-18 -C14162 InChIKey MXCOJKLBLFWFNI-CXXOJBQZSA-M Marvin 26.1 7 2026-09-18 -C14163 SMILE Oc1ccccc1C(=O)Oc1ccccc1 C13H10O3 0 Marvin 26.1 7 2026-09-18 -C14163 InChI InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H C13H10O3 0 Marvin 26.1 7 2026-09-18 -C14163 InChIKey ZQBAKBUEJOMQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14164 SMILE CC([O-])=[NH+]c1c(I)cc(I)c(C([O-])=O)c1I C9H5I3NO3 -1 Marvin 26.1 7 2026-09-18 -C14164 InChI InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1 C9H5I3NO3 -1 Marvin 26.1 7 2026-09-18 -C14164 InChIKey GNOGSFBXBWBTIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14165 SMILE CN(C(C)=O)c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-18 -C14165 InChI InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1 C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-18 -C14165 InChIKey GGGDNPWHMNJRFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14166 SMILE COC(=O)C1(CC(C)(C)[NH+](C)C(C)(C)C1)OC(=O)c1ccccc1 C19H28NO4 1 Marvin 26.1 7 2026-09-18 -C14166 InChI InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1 C19H28NO4 1 Marvin 26.1 7 2026-09-18 -C14166 InChIKey MJMZACWQGQGLBI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14167 SMILE CC1CC(CC(C)(C)[NH2+]1)OC(=O)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C14167 InChI InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-18 -C14167 InChIKey ZYHGIAPHLSTGMX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14168 SMILE C[NH+](C)CCCOC(=O)c1ccccc1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 -C14168 InChI InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 -C14168 InChIKey HYFRSDYVPRIFOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14169 SMILE CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -C14169 InChI InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -C14169 InChIKey FDMBBCOBEAVDAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14170 SMILE COC(=O)c1ccc(N)cc1O C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C14170 InChI InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C14170 InChIKey QQOXBFUTRLDXDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14171 SMILE COC(=O)c1ccc(O)c(N)c1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C14171 InChI InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -C14171 InChIKey VNQABZCSYCTZMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14172 SMILE CC(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C14172 InChI InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C14172 InChIKey DKLKMKYDWHYZTD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14173 SMILE CC1CCCC[NH+]1CCCOC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C14173 InChI InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-18 -C14173 InChIKey YQKAVWCGQQXBGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14174 SMILE CC[NH+](CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 -C14174 InChI InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1 C20H26NO2 1 Marvin 26.1 7 2026-09-18 -C14174 InChIKey YOGZOJPVXCHKKZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C14175 SMILE CCOC(=O)c1ccccc1C(=O)OCC C12H14O4 0 Marvin 26.1 7 2026-09-18 -C14175 InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 C12H14O4 0 Marvin 26.1 7 2026-09-18 -C14175 InChIKey FLKPEMZONWLCSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14176 SMILE ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H6Cl8 0 Marvin 26.1 7 2026-09-18 -C14176 InChI InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 C10H6Cl8 0 Marvin 26.1 7 2026-09-18 -C14176 InChIKey BIWJNBZANLAXMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14177 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -C14177 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -C14177 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C14178 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -C14178 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -C14178 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -C14179 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 -C14179 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 -C14179 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C14180 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -C14180 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -C14180 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -C14181 SMILE NS(=O)(=O)c1nc2ccccc2s1 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -C14181 InChI InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -C14181 InChIKey SDYMYAFSQACTQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14182 SMILE NS(=O)(=O)c1cccc(c1)S(N)(=O)=O C6H8N2O4S2 0 Marvin 26.1 7 2026-09-18 -C14182 InChI InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12) C6H8N2O4S2 0 Marvin 26.1 7 2026-09-18 -C14182 InChIKey HUYYFHGIHVULSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14183 SMILE C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O4 0 Marvin 26.1 7 2026-09-18 -C14183 InChI InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1 C18H26O4 0 Marvin 26.1 7 2026-09-18 -C14183 InChIKey WWSNTLOVYSRDEL-DZSDEGEFSA-N Marvin 26.1 7 2026-09-18 -C14184 SMILE ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl C10Cl12 0 Marvin 26.1 7 2026-09-18 -C14184 InChI InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 C10Cl12 0 Marvin 26.1 7 2026-09-18 -C14184 InChIKey GVYLCNUFSHDAAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14185 SMILE ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H5Cl7 0 Marvin 26.1 7 2026-09-18 -C14185 InChI InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H C10H5Cl7 0 Marvin 26.1 7 2026-09-18 -C14185 InChIKey FRCCEHPWNOQAEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14186 SMILE COC1=NC([N-]C(N1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5O 1 Marvin 26.1 7 2026-09-18 -C14186 InChI InChI=1S/C10H18N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5O 1 Marvin 26.1 7 2026-09-18 -C14186 InChIKey VXLNUYCCULCXKR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C14187 SMILE Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl C14H9Cl5 0 Marvin 26.1 7 2026-09-18 -C14187 InChI InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H C14H9Cl5 0 Marvin 26.1 7 2026-09-18 -C14187 InChIKey CVUGPAFCQJIYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14188 SMILE CC(C)(C)c1cccc(O)c1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14188 InChI InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14188 InChIKey CYEKUDPFXBLGHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14189 SMILE Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl C12H7Cl3O 0 Marvin 26.1 7 2026-09-18 -C14189 InChI InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl3O 0 Marvin 26.1 7 2026-09-18 -C14189 InChIKey LTQJFLVGNGVJCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14190 SMILE Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H6Cl4O 0 Marvin 26.1 7 2026-09-18 -C14190 InChI InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H C12H6Cl4O 0 Marvin 26.1 7 2026-09-18 -C14190 InChIKey RESKVBRHSNTJNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14191 SMILE Oc1ccc(cc1)-c1ccc(O)cc1Cl C12H9ClO2 0 Marvin 26.1 7 2026-09-18 -C14191 InChI InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H C12H9ClO2 0 Marvin 26.1 7 2026-09-18 -C14191 InChIKey SDDOUBZCBHJDLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14192 SMILE Oc1ccc(cc1)-c1c(Cl)cccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 -C14192 InChI InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 -C14192 InChIKey WJZSSXLAIVPJLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14193 SMILE Oc1ccc(cc1)-c1cc(Cl)ccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 -C14193 InChI InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-18 -C14193 InChIKey BTORSXCJJIWNIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14194 SMILE Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c([O-])c(Cl)c1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 -C14194 InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 -C14194 InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14195 SMILE Oc1ccc(cc1)-c1ccc(Cl)cc1 C12H9ClO 0 Marvin 26.1 7 2026-09-18 -C14195 InChI InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H C12H9ClO 0 Marvin 26.1 7 2026-09-18 -C14195 InChIKey ICVFJPSNAUMFCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14196 SMILE Oc1ccc(cc1)-c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 -C14196 InChI InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-18 -C14196 InChIKey ZTJLKJPIKUPJIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14197 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14197 InChI InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14197 InChIKey RKIONRVDQIIZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14198 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14198 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14198 InChIKey CTRVPKRXJXIHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14199 SMILE Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl C12H6Cl4 0 Marvin 26.1 7 2026-09-18 -C14199 InChI InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-18 -C14199 InChIKey HCWZEPKLWVAEOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14200 SMILE CC(C)(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14200 InChI InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -C14200 InChIKey QHPQWRBYOIRBIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14201 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C14201 InChI InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C14201 InChIKey MVWHGTYKUMDIHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14202 SMILE Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C14202 InChI InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C14202 InChIKey ICOAEPDGFWLUTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14203 SMILE Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14203 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-18 -C14203 InChIKey DAGZTNVPVSJCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14204 SMILE CC(C)(O)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O4 0 Marvin 26.1 7 2026-09-18 -C14204 InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) C11H11F3N2O4 0 Marvin 26.1 7 2026-09-18 -C14204 InChIKey YPQLFJODEKMJEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14205 SMILE CC(C)(C)CC(C)(C)c1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-18 -C14205 InChI InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 C14H22O 0 Marvin 26.1 7 2026-09-18 -C14205 InChIKey ISAVYTVYFVQUDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14206 SMILE CC(OC([O-])=[NH+]c1cc(Cl)cc(Cl)c1)(C=C)C([O-])=O C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-18 -C14206 InChI InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/p-1 C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-18 -C14206 InChIKey KTXGWKXVQGCPAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14207 SMILE CC(O)(C=C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C14207 InChI InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15) C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C14207 InChIKey FBYYIBNYONAZCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14208 SMILE CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C C22H30O2 0 Marvin 26.1 7 2026-09-18 -C14208 InChI InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 C22H30O2 0 Marvin 26.1 7 2026-09-18 -C14208 InChIKey QFFCYTLOTYIJMR-XMGTWHOFSA-N Marvin 26.1 7 2026-09-18 -C14209 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -C14209 InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -C14209 InChIKey QOZFCKXEVSGWGS-ZHIYBZGJSA-N Marvin 26.1 7 2026-09-18 -C14210 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 -C14210 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -C14210 InChIKey BTTWKVFKBPAFDK-LOVVWNRFSA-N Marvin 26.1 7 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26.1 7 2026-09-18 -C14613 InChIKey NHGXZNWPADXVOA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14614 SMILE CCCCCSc1ncnc2[nH]cnc12 C10H14N4S 0 Marvin 26.1 7 2026-09-18 -C14614 InChI InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14) C10H14N4S 0 Marvin 26.1 7 2026-09-18 -C14614 InChIKey UDXMVJZRHSMPEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14615 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-18 -C14615 InChI InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -C14615 InChIKey KYLCHXHHSBPYCB-GECNCUIPSA-N Marvin 26.1 7 2026-09-18 -C14616 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H33FO3 0 Marvin 26.1 7 2026-09-18 -C14616 InChI InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C20H33FO3 0 Marvin 26.1 7 2026-09-18 -C14616 InChIKey XKASGEXHNLDQIB-ZPPBZJDISA-N Marvin 26.1 7 2026-09-18 -C14617 SMILE Nc1ccc(\N=N\c2ccccc2)c(N)c1 C12H12N4 0 Marvin 26.1 7 2026-09-18 -C14617 InChI InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+ C12H12N4 0 Marvin 26.1 7 2026-09-18 -C14617 InChIKey IWRVPXDHSLTIOC-FOCLMDBBSA-N Marvin 26.1 7 2026-09-18 -C14618 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H27FO5 0 Marvin 26.1 7 2026-09-18 -C14618 InChI InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C21H27FO5 0 Marvin 26.1 7 2026-09-18 -C14618 InChIKey MYYIMZRZXIQBGI-HVIRSNARSA-N Marvin 26.1 7 2026-09-18 -C14619 SMILE CC([O-])=[NH+]c1ccccc1Cl C8H8ClNO 0 Marvin 26.1 7 2026-09-18 -C14619 InChI InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) C8H8ClNO 0 Marvin 26.1 7 2026-09-18 -C14619 InChIKey KNVQTRVKSOEHPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14620 SMILE CC([O-])=[NH+]c1ccc2OC(=O)c3ccccc3-c2c1 C15H11NO3 0 Marvin 26.1 7 2026-09-18 -C14620 InChI InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17) C15H11NO3 0 Marvin 26.1 7 2026-09-18 -C14620 InChIKey RCYCXZHAYRTYPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14621 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C C20H27FO3 0 Marvin 26.1 7 2026-09-18 -C14621 InChI InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27FO3 0 Marvin 26.1 7 2026-09-18 -C14621 InChIKey YUMWOIMGKYOLOA-MWTXUKJESA-N Marvin 26.1 7 2026-09-18 -C14622 SMILE COc1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1 C15H13NO3 0 Marvin 26.1 7 2026-09-18 -C14622 InChI InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+ C15H13NO3 0 Marvin 26.1 7 2026-09-18 -C14622 InChIKey PDFBJCRLHMEJQP-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -C14623 SMILE CCSc1ncnc2[nH]cnc12 C7H8N4S 0 Marvin 26.1 7 2026-09-18 -C14623 InChI InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) C7H8N4S 0 Marvin 26.1 7 2026-09-18 -C14623 InChIKey XTJLAIOQORFEOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14624 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC C25H40O4 0 Marvin 26.1 7 2026-09-18 -C14624 InChI InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1 C25H40O4 0 Marvin 26.1 7 2026-09-18 -C14624 InChIKey FWAYUWSHYLKUEY-LFWYWRBCSA-N Marvin 26.1 7 2026-09-18 -C14625 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C14625 InChI InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-18 -C14625 InChIKey KYVZRGYRHWSJFB-OOACPSMNSA-N Marvin 26.1 7 2026-09-18 -C14626 SMILE Cc1cc(ccc1\N=N\c1ccccc1C([O-])=O)N(CCCl)CCCl C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C14626 InChI InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+ C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C14626 InChIKey JRQFCUCILBFUNR-QURGRASLSA-M Marvin 26.1 7 2026-09-18 -C14627 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -C14627 InChI InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C14627 InChIKey GLOZYJRFVSVZDB-XNIJUTNWSA-N Marvin 26.1 7 2026-09-18 -C14628 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CC[C@@H]2O C20H30O3 0 Marvin 26.1 7 2026-09-18 -C14628 InChI InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-18 -C14628 InChIKey DKCLFTBKKHWBQS-CVEXGSQQSA-N Marvin 26.1 7 2026-09-18 -C14629 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO5 0 Marvin 26.1 7 2026-09-18 -C14629 InChI InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 C24H31FO5 0 Marvin 26.1 7 2026-09-18 -C14629 InChIKey YRFXGQHBPBMFHW-SBTZIJSASA-N Marvin 26.1 7 2026-09-18 -C14630 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12 C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C14630 InChI InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C14630 InChIKey RWGSFMGQJFCHTC-ORKYMPNQSA-N Marvin 26.1 7 2026-09-18 -C14631 SMILE C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 -C14631 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -C14631 InChIKey CVCDJRPXEWJAAY-UVSUZTNJSA-N Marvin 26.1 7 2026-09-18 -C14632 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H30O3 0 Marvin 26.1 7 2026-09-18 -C14632 InChI InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1 C22H30O3 0 Marvin 26.1 7 2026-09-18 -C14632 InChIKey NUSUWEUUEXDJDY-CMYFSFSVSA-N Marvin 26.1 7 2026-09-18 -C14633 SMILE CC([O-])=[NH+]c1ccc-2c(Cc3cc(O)ccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-18 -C14633 InChI InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17) C15H13NO2 0 Marvin 26.1 7 2026-09-18 -C14633 InChIKey RAYOKTUAMJNEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14634 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1 C26H40O4 0 Marvin 26.1 7 2026-09-18 -C14634 InChI InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1 C26H40O4 0 Marvin 26.1 7 2026-09-18 -C14634 InChIKey YUKFLTKJFMBYJM-QNSWYLPSSA-N Marvin 26.1 7 2026-09-18 -C14635 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(C)=O)[C@@H]3CC=C2C1 C23H32O4 0 Marvin 26.1 7 2026-09-18 -C14635 InChI InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-18 -C14635 InChIKey YRLVTBXOGJMZNC-QHKUYLHMSA-N Marvin 26.1 7 2026-09-18 -C14636 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H29FO6 0 Marvin 26.1 7 2026-09-18 -C14636 InChI 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Marvin 26.1 7 2026-09-18 -C14722 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-18 -C14722 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-18 -C14723 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O C35H39NO11 -2 Marvin 26.1 7 2026-09-18 -C14723 InChI InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1 C35H39NO11 -2 Marvin 26.1 7 2026-09-18 -C14723 InChIKey OPAMTDKYMHWYPP-HSEBVMCKSA-L Marvin 26.1 7 2026-09-18 -C14724 SMILE CC1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O C34H40NO11 -1 Marvin 26.1 7 2026-09-18 -C14724 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10- C34H40NO11 -1 Marvin 26.1 7 2026-09-18 -C14724 InChIKey VCKBLTRSSYIXLX-ONLQGICSSA-M Marvin 26.1 7 2026-09-18 -C14725 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-18 -C14725 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-18 -C14725 InChIKey SZBBSPYCRZEOIN-JBVOWMGNSA-M Marvin 26.1 7 2026-09-18 -C14726 SMILE [O-]c1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H2Cl7O -1 Marvin 26.1 7 2026-09-18 -C14726 InChI InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H/p-1 C12H2Cl7O -1 Marvin 26.1 7 2026-09-18 -C14726 InChIKey NMAGXCAAKZMNOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C14727 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -C14727 InChI 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InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/p-1/t10-,12-/m1/s1 C13H11O4S -1 Marvin 26.1 7 2026-09-18 -C14799 InChIKey QXVZFNDFYUXZBW-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-18 -C14800 SMILE [O-][N+](=O)c1cccc2C3OC3C=Cc12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 -C14800 InChI InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H C10H7NO3 0 Marvin 26.1 7 2026-09-18 -C14800 InChIKey GSAMVXYBVGOJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14801 SMILE OC1C=Cc2c(cccc2[N+]([O-])=O)C1O C10H9NO4 0 Marvin 26.1 7 2026-09-18 -C14801 InChI InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H C10H9NO4 0 Marvin 26.1 7 2026-09-18 -C14801 InChIKey VNMNNCGXMBPWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14802 SMILE [O-][N+](=O)c1cccc2C=CC3OC3c12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 -C14802 InChI InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H C10H7NO3 0 Marvin 26.1 7 2026-09-18 -C14802 InChIKey JBECFHRNFSQXPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14803 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14803 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14803 InChIKey RQCSOWVLCHNLLC-WXFCVCCESA-K Marvin 26.1 7 2026-09-18 -C14804 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14804 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14804 InChIKey FCTXJUPCCZHZHU-WXFCVCCESA-K Marvin 26.1 7 2026-09-18 -C14805 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14805 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14805 InChIKey SFJZEQDXMXSLGC-RJXQQRCHSA-K Marvin 26.1 7 2026-09-18 -C14806 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14806 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-18 -C14806 InChIKey ASZHPHJDCUIIBF-RJXQQRCHSA-K Marvin 26.1 7 2026-09-18 -C14807 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C14807 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C14807 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-18 -C14808 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14808 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14808 InChIKey SGTUOBURCVMACZ-SEVPPISGSA-M Marvin 26.1 7 2026-09-18 -C14809 SMILE CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14809 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14809 InChIKey WPLPEZUSILBTGP-CIQDQOFUSA-M Marvin 26.1 7 2026-09-18 -C14810 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C(O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14810 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14810 InChIKey DWNBPRRXEVJMPO-YZTVQBIISA-M Marvin 26.1 7 2026-09-18 -C14811 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14811 InChI InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14811 InChIKey GOHNIXDAQODZKP-OZPSOFALSA-M Marvin 26.1 7 2026-09-18 -C14812 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14812 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14812 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 -C14813 SMILE CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14813 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14813 InChIKey WLMZMBKVRPUYIG-LTCHCNGXSA-M Marvin 26.1 7 2026-09-18 -C14814 SMILE CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14814 InChI InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+ C20H33O5 -1 Marvin 26.1 7 2026-09-18 -C14814 InChIKey YCFPVUKKIWMCJK-LTCHCNGXSA-M Marvin 26.1 7 2026-09-18 -C14815 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C14815 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C14815 InChIKey YNHSGCYEQVDEOY-UZDWIPAXSA-M Marvin 26.1 7 2026-09-18 -C14816 SMILE CC[C@@H]([C@H](C)OC(=O)CCCOP([O-])([O-])=O)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(C2)c2ccc(F)cc2F)cc1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-18 -C14816 InChI InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/p-2/t29-,30+,38-,41-/m0/s1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-18 -C14816 InChIKey NLHJBJQMMYCBTA-IGIZVOCXSA-L Marvin 26.1 7 2026-09-18 -C14817 SMILE C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)C(Cn1cncn1)(OCOP([O-])([O-])=O)c1ccc(F)cc1F C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-18 -C14817 InChI InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/p-2/t15-,23+/m0/s1 C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-18 -C14817 InChIKey SYTNEMZCCLUTNX-NPMXOYFQSA-L Marvin 26.1 7 2026-09-18 -C14818 SMILE [Fe++] Fe 2 Marvin 26.1 7 2026-09-18 -C14818 InChI InChI=1S/Fe/q+2 Fe 2 Marvin 26.1 7 2026-09-18 -C14818 InChIKey CWYNVVGOOAEACU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14819 SMILE [Fe+3] Fe 3 Marvin 26.1 7 2026-09-18 -C14819 InChI InChI=1S/Fe/q+3 Fe 3 Marvin 26.1 7 2026-09-18 -C14819 InChIKey VTLYFUHAOXGGBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C14820 SMILE CCCCC\C=C/C=C/[C@@H](C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14820 InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14820 InChIKey PCGWZQXAGFGRTQ-WXMXURGXSA-M Marvin 26.1 7 2026-09-18 -C14821 SMILE CCCCC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -C14821 InChI 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RLJMLMKIBZAXJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15235 SMILE [Cl-].[Cl-].[Cl-].[Sb+3] Cl3Sb 0 Marvin 26.1 7 2026-09-18 -C15235 InChI InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3 Cl3Sb 0 Marvin 26.1 7 2026-09-18 -C15235 InChIKey FAPDDOBMIUGHIN-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C15236 SMILE Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 -C15236 InChI InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 -C15236 InChIKey WRNMERBQJJGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15237 SMILE Oc1ccc2oc3ccc(Cl)cc3c2c1 C12H7ClO2 0 Marvin 26.1 7 2026-09-18 -C15237 InChI InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H C12H7ClO2 0 Marvin 26.1 7 2026-09-18 -C15237 InChIKey AQUURYCVTGVYBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15238 SMILE Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-18 -C15238 InChI 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XKKCINSXSUTMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15249 SMILE CC1(CC1(C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1)C([O-])=O C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -C15249 InChI InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)/p-1 C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -C15249 InChIKey KIHJEJVWUXTXPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15250 SMILE CN(O)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C15250 InChI InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13) C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C15250 InChIKey VRPNGDJYUJPTQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15251 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=NCC[C@]4(C)[C@H]3CC[C@]12C C27H45NO 0 Marvin 26.1 7 2026-09-18 -C15251 InChI InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 C27H45NO 0 Marvin 26.1 7 2026-09-18 -C15251 InChIKey FKEMOURCBNXSDQ-HZPUXBNGSA-N Marvin 26.1 7 2026-09-18 -C15252 SMILE C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H32O2 0 Marvin 26.1 7 2026-09-18 -C15252 InChI InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -C15252 InChIKey XHGXHTGXZKYMDE-VDBAHQDGSA-N Marvin 26.1 7 2026-09-18 -C15253 SMILE CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C15253 InChI InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C15253 InChIKey AFBZBYQKIMBONK-RNXAVOFCSA-N Marvin 26.1 7 2026-09-18 -C15254 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C21H28O3 0 Marvin 26.1 7 2026-09-18 -C15254 InChI InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 -C15254 InChIKey GVKVGOGUDSJCLX-YQPXSLGVSA-N Marvin 26.1 7 2026-09-18 -C15255 SMILE Cc1cc(O)cc2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c12 C19H24O2 0 Marvin 26.1 7 2026-09-18 -C15255 InChI InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 -C15255 InChIKey WCHXTGUTQVBYIP-QSUVVDIXSA-N Marvin 26.1 7 2026-09-18 -C15256 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-18 -C15256 InChI InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-18 -C15256 InChIKey IXQXTLBVUAXXNT-APRQOCPKSA-N Marvin 26.1 7 2026-09-18 -C15257 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 -C15257 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -C15257 InChIKey BAZGVDKAIHZPOH-ZBRFXRBCSA-N Marvin 26.1 7 2026-09-18 -C15258 SMILE C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -C15258 InChI InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 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InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21) C15H8F3NO3 0 Marvin 26.1 7 2026-09-18 -C15394 InChIKey XUKKGDUMWVJYEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15395 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CCC1=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -C15395 InChI InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -C15395 InChIKey LKABUQNJWMHBKS-FIAUESIKSA-N Marvin 26.1 7 2026-09-18 -C15396 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H29ClO 0 Marvin 26.1 7 2026-09-18 -C15396 InChI InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H29ClO 0 Marvin 26.1 7 2026-09-18 -C15396 InChIKey HYYXUOULPYGCRM-LOVVWNRFSA-N Marvin 26.1 7 2026-09-18 -C15397 SMILE ClC(=C)CSc1ncnc2[nH]cnc12 C8H7ClN4S 0 Marvin 26.1 7 2026-09-18 -C15397 InChI InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13) C8H7ClN4S 0 Marvin 26.1 7 2026-09-18 -C15397 InChIKey DHCQTENXTQSPQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15398 SMILE CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-18 -C15398 InChI InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3 C24H46O2 0 Marvin 26.1 7 2026-09-18 -C15398 InChIKey SVJREAUWQPERAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15399 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-18 -C15399 InChI InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -C15399 InChIKey XAECMTJMUAHJFL-BIQOYULWSA-N Marvin 26.1 7 2026-09-18 -C15400 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C20H29ClO3 0 Marvin 26.1 7 2026-09-18 -C15400 InChI InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C20H29ClO3 0 Marvin 26.1 7 2026-09-18 -C15400 InChIKey VRTQRHLAZBBCKG-RBZZARIASA-N Marvin 26.1 7 2026-09-18 -C15401 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O C21H32O3 0 Marvin 26.1 7 2026-09-18 -C15401 InChI InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C15401 InChIKey WGWIOQHCYQKREK-HWNNUFKUSA-N Marvin 26.1 7 2026-09-18 -C15402 SMILE C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C15402 InChI InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -C15402 InChIKey XPQMZKUPBXMJTQ-VLOLGRDOSA-N Marvin 26.1 7 2026-09-18 -C15403 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C21H34O4 0 Marvin 26.1 7 2026-09-18 -C15403 InChI InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 C21H34O4 0 Marvin 26.1 7 2026-09-18 -C15403 InChIKey VHYUGQIWISVBRT-SUTVCERISA-N Marvin 26.1 7 2026-09-18 -C15404 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC(=O)[C@H]23)C1 C23H34O5 0 Marvin 26.1 7 2026-09-18 -C15404 InChI InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-18 -C15404 InChIKey RSBZZVJLNTXCGU-FEQOUAIHSA-N Marvin 26.1 7 2026-09-18 -C15405 SMILE COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -C15405 InChI InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C15405 InChIKey WGYHVQYXJNPQAA-WPWXJNKXSA-N Marvin 26.1 7 2026-09-18 -C15406 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -C15406 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C15406 InChIKey NYLSQMMWVJMFFO-XNTXBEAUSA-N Marvin 26.1 7 2026-09-18 -C15407 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C C20H27ClO3 0 Marvin 26.1 7 2026-09-18 -C15407 InChI InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27ClO3 0 Marvin 26.1 7 2026-09-18 -C15407 InChIKey XRYZUTZZFFLDKN-MWTXUKJESA-N Marvin 26.1 7 2026-09-18 -C15408 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C15408 InChI InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-18 -C15408 InChIKey DKDMFHJMQAAUII-UNIYACPOSA-N Marvin 26.1 7 2026-09-18 -C15409 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -C15409 InChI InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -C15409 InChIKey MXTKBLVVTKERGO-ZKHIMWLXSA-N Marvin 26.1 7 2026-09-18 -C15410 SMILE CC(c1ccc(Cl)cc1)c1ccccc1Cl C14H12Cl2 0 Marvin 26.1 7 2026-09-18 -C15410 InChI InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3 C14H12Cl2 0 Marvin 26.1 7 2026-09-18 -C15410 InChIKey MVWVMBLDBKTOJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15411 SMILE [Cl-].[NH3+]C(C(Cl)c1ccccc1)c1ccccc1 C14H15Cl2N 0 Marvin 26.1 7 2026-09-18 -C15411 InChI InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H C14H15Cl2N 0 Marvin 26.1 7 2026-09-18 -C15411 InChIKey GVKJUMBEYUTLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15412 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H30O2 0 Marvin 26.1 7 2026-09-18 -C15412 InChI InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -C15412 InChIKey RSOKUNXLBOCFIH-INAMJSSCSA-N Marvin 26.1 7 2026-09-18 -C15413 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H34O2 0 Marvin 26.1 7 2026-09-18 -C15413 InChI InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 -C15413 InChIKey WSGNVOUHNLZNHQ-OFUYBIASSA-N Marvin 26.1 7 2026-09-18 -C15414 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29FO3 0 Marvin 26.1 7 2026-09-18 -C15414 InChI InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1 C21H29FO3 0 Marvin 26.1 7 2026-09-18 -C15414 InChIKey WPNUMSNCHRJGOV-CWFJNAJYSA-N Marvin 26.1 7 2026-09-18 -C15415 SMILE [S-]c1nnnn1-c1ccccc1 C7H5N4S -1 Marvin 26.1 7 2026-09-18 -C15415 InChI InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)/p-1 C7H5N4S -1 Marvin 26.1 7 2026-09-18 -C15415 InChIKey GGZHVNZHFYCSEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15416 SMILE C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -C15416 InChI InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C15416 InChIKey SOQWQZZNPGBTQR-YDOJUKJESA-N Marvin 26.1 7 2026-09-18 -C15417 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1 C23H36O3 0 Marvin 26.1 7 2026-09-18 -C15417 InChI InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H36O3 0 Marvin 26.1 7 2026-09-18 -C15417 InChIKey GFHOQCXDABGYAL-POBGKJHXSA-N Marvin 26.1 7 2026-09-18 -C15418 SMILE CC(NC(=O)C(=O)NN)c1ccccc1 C10H13N3O2 0 Marvin 26.1 7 2026-09-18 -C15418 InChI InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15) C10H13N3O2 0 Marvin 26.1 7 2026-09-18 -C15418 InChIKey UQXPGBTUPFWHEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15419 SMILE [O-]C(=O)[C@@H]1C[C@H]1c1ccccc1 C10H9O2 -1 Marvin 26.1 7 2026-09-18 -C15419 InChI InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/p-1/t8-,9+/m0/s1 C10H9O2 -1 Marvin 26.1 7 2026-09-18 -C15419 InChIKey AHDDRJBFJBDEPW-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 -C15420 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C C21H32O 0 Marvin 26.1 7 2026-09-18 -C15420 InChI 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InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-18 -C15434 InChIKey RYEZPKROXBMJEA-ZNNJTFIOSA-N Marvin 26.1 7 2026-09-18 -C15435 SMILE O.[Sn].[Sn].[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1 C60H78OSn2 0 Marvin 26.1 7 2026-09-18 -C15435 InChI InChI=1S/6C10H13.H2O.2Sn.4H/c6*1-10(2,3)9-7-5-4-6-8-9;;;;;;;/h6*4-8H,1H2,2-3H3;1H2;;;;;; C60H78OSn2 0 Marvin 26.1 7 2026-09-18 -C15435 InChIKey RZWDMJNLDRCXRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15436 SMILE [Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC C22H48ClN 0 Marvin 26.1 7 2026-09-18 -C15436 InChI InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1 C22H48ClN 0 Marvin 26.1 7 2026-09-18 -C15436 InChIKey RUPBZQFQVRMKDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15437 SMILE 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26.1 7 2026-09-18 -C15487 SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -C15488 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 -C15488 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 -C15488 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15489 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -C15489 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -C15489 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -C15492 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 -C15492 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-18 -C15492 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 -C15493 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -C15493 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 -C15493 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-18 -C15494 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-18 -C15494 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-18 -C15494 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15495 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-18 -C15495 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-18 -C15495 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15496 SMILE [*]SS[*] S2 0 Marvin 26.1 7 2026-09-18 -C15497 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -C15497 InChI InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/p-1/t7-,8-,9-,11-/m1/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -C15497 InChIKey MAKBMGXNXXXBFE-TURQNECASA-M Marvin 26.1 7 2026-09-18 -C15498 SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 -C15499 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 -C15499 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 -C15499 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -C15502 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 -C15503 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -C15503 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -C15503 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -C15504 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-18 -C15504 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -C15504 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15505 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 -C15505 InChI 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0 Marvin 26.1 7 2026-09-18 -C15510 InChIKey NLHMQOCIFRDSNU-VQTJNVASSA-N Marvin 26.1 7 2026-09-18 -C15511 SMILE CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1 C20H18O5 0 Marvin 26.1 7 2026-09-18 -C15511 InChI InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-18 -C15511 InChIKey MIYTVBARXCVVHZ-RYGJVYDSSA-N Marvin 26.1 7 2026-09-18 -C15512 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-18 -C15512 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-18 -C15512 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15513 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C15513 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C15513 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15514 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 -C15514 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 -C15514 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 -C15515 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C15515 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C15515 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 -C15516 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -C15516 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -C15516 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-18 -C15517 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C15517 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C15517 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-18 -C15518 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -C15518 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -C15518 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-18 -C15519 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -C15519 InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -C15519 InChIKey INBGSXNNRGWLJU-ZHHJOTBYSA-N Marvin 26.1 7 2026-09-18 -C15520 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -C15520 InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -C15520 InChIKey BQMSKLCEWBSPPY-IKVTXIKFSA-N Marvin 26.1 7 2026-09-18 -C15521 SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 -C15522 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -C15522 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -C15522 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 -C15523 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -C15523 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -C15523 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15524 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C15524 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C15524 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -C15525 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -C15525 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-18 -C15525 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-18 -C15527 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -C15527 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -C15527 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 -C15528 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2 1 Marvin 26.1 7 2026-09-18 -C15529 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2 1 Marvin 26.1 7 2026-09-18 -C15530 SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-18 -C15530 InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 -C15530 InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-18 -C15531 SMILE COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -C15531 InChI InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ C16H14O4 0 Marvin 26.1 7 2026-09-18 -C15531 InChIKey PACBGANPVNHGNP-RUDMXATFSA-N Marvin 26.1 7 2026-09-18 -C15532 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 -C15532 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-18 -C15532 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -C15533 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -C15533 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -C15533 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -C15534 SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 -C15535 SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 -C15536 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -C15536 InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -C15536 InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-18 -C15537 SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-18 -C15537 InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 -C15537 InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-18 -C15538 SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-18 -C15538 InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-18 -C15538 InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-18 -C15539 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10 0 Marvin 26.1 7 2026-09-18 -C15540 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c([*])c2)[C@@H]1O C24H20O13 -1 Marvin 26.1 7 2026-09-18 -C15541 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2 -2 Marvin 26.1 7 2026-09-18 -C15542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 -C15542 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)/p-1 C28H27Cl3FN2O4 -1 Marvin 26.1 7 2026-09-18 -C15624 InChIKey YMWJDWJXIXITMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15625 SMILE Cc1nc(sc1CSc1ccc(OCC([O-])=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-18 -C15625 InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)/p-1 C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-18 -C15625 InChIKey HWVNEWGKWRGSRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15626 SMILE CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C([O-])=O)cc1)c1ccccn1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-18 -C15626 InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/p-1/t27-/m0/s1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-18 -C15626 InChIKey QTQMRBZOBKYXCG-MHZLTWQESA-M Marvin 26.1 7 2026-09-18 -C15627 SMILE [O-]C(=[NH+]c1ccccc1)c1cc(ccc1Cl)[N+]([O-])=O C13H9ClN2O3 0 Marvin 26.1 7 2026-09-18 -C15627 InChI InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) C13H9ClN2O3 0 Marvin 26.1 7 2026-09-18 -C15627 InChIKey DNTSIBUQMRRYIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15628 SMILE CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC C24H42O7P2 0 Marvin 26.1 7 2026-09-18 -C15628 InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 C24H42O7P2 0 Marvin 26.1 7 2026-09-18 -C15628 InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15629 SMILE 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InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/p-2/t35-,36-,37-,38-,39-,40+/m0/s1 C44H56N8O6 -2 Marvin 26.1 7 2026-09-18 -C15660 InChIKey QPVWMQXBTCSLCB-BYAJYZPISA-L Marvin 26.1 7 2026-09-18 -C15661 SMILE CC(C)[C@H](N=C([O-])OCc1ccccn1)C([O-])=N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)N=C([O-])OCc1cccnc1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-18 -C15661 InChI InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/p-3/t31-,32-,33-,34-/m0/s1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-18 -C15661 InChIKey SSIBMWPFXYSVEK-CUPIEXAXSA-K Marvin 26.1 7 2026-09-18 -C15662 SMILE 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InChIKey CEXGUUCQSXKHRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15665 SMILE COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C C22H25N3O3S 0 Marvin 26.1 7 2026-09-18 -C15665 InChI InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) C22H25N3O3S 0 Marvin 26.1 7 2026-09-18 -C15665 InChIKey YBCJDBBYBFMVEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15666 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 -C15666 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-18 -C15666 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 -C15667 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -C15667 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -C15667 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -C15668 SMILE C1CC=NC1 C4H7N 0 Marvin 26.1 7 2026-09-18 -C15668 InChI InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 C4H7N 0 Marvin 26.1 7 2026-09-18 -C15668 InChIKey ZVJHJDDKYZXRJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15669 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[*])cc(O)cc1[C@H](NC2=O)C([O-])=O C66H56Cl2N8O23 -1 Marvin 26.1 7 2026-09-18 -C15670 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 -C15670 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?; C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 -C15670 InChIKey ZZIQSOSBXOSWEE-OKDGQMALSA-M Marvin 26.1 7 2026-09-18 -C15672 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 -C15672 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-; C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 -C15672 InChIKey NDGWOAYSTQOGFI-KVGORYHISA-L Marvin 26.1 7 2026-09-18 -C15673 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C15673 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C15673 InChIKey VBUYCZFBVCCYFD-NUNKFHFFSA-M Marvin 26.1 7 2026-09-18 -C15674 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C([O-])=N C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 -C15674 InChI 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CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-18 -C15684 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-18 -C15684 InChIKey XUBWLMQSFCTODE-UCOIGXIWSA-O Marvin 26.1 7 2026-09-18 -C15685 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C21H32O4 0 Marvin 26.1 7 2026-09-18 -C15685 InChI InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-18 -C15685 InChIKey OKKXFUWPZCKUST-BLBACJNTSA-N Marvin 26.1 7 2026-09-18 -C15686 SMILE 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InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 C42H69O11 -1 Marvin 26.1 7 2026-09-18 -C15690 InChIKey KQXDHUJYNAXLNZ-XQSDOZFQSA-M Marvin 26.1 7 2026-09-18 -C15691 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 -C15691 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 -C15691 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C15692 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 -C15692 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 -C15692 InChIKey HVJQTJPQRUVUKC-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C15693 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 -C15693 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 -C15693 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-18 -C15694 SMILE C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C26H39NO5S 0 Marvin 26.1 7 2026-09-18 -C15694 InChI InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 C26H39NO5S 0 Marvin 26.1 7 2026-09-18 -C15694 InChIKey BEFZAMRWPCMWFJ-QJKGZULSSA-N Marvin 26.1 7 2026-09-18 -C15695 SMILE CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c([O-])c(Cl)c6)C([O-])=N[C@H](c6cc(Cl)c(O)c(Cl)c6)C([O-])=[NH+][C@H]4C([O-])=N[C@H](c4cc(Cl)c([O-])c(Cl)c4)C1=O)c[nH]c5c3)cc2)C([O-])=N[C@@H](C([O-])=O)c1ccc(O)cc1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-18 -C15695 InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/p-6/t43-,44+,46-,47-,48-,49-/m1/s1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-18 -C15695 InChIKey JJGZGELTZPACID-OTLJHNKQSA-H Marvin 26.1 7 2026-09-18 -C15696 SMILE CO[C@@H](\C=C\c1csc(n1)C1CSC(=N1)C(C)=C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 -C15696 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 -C15696 InChIKey ANGKCYLBHBLXFP-AXVMNCJNSA-N Marvin 26.1 7 2026-09-18 -C15697 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 -C15697 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 -C15697 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-18 -C15698 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 -C15698 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 -C15698 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-18 -C15699 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -C15699 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -C15699 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -C15700 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C15700 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C15700 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C15701 SMILE CC(C)C(NC([O-])=[NH+]C(C(C)C)C([O-])=NC1\C=C\CC\[NH+]=C(\O)/C=C/C(N=C1[O-])C(C)C)C([O-])=O C24H37N5O6 -2 Marvin 26.1 7 2026-09-18 -C15701 InChI InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/p-2/b9-7+,11-10+ C24H37N5O6 -2 Marvin 26.1 7 2026-09-18 -C15701 InChIKey RUWSLQOIGKYPEZ-RJECPTDASA-L Marvin 26.1 7 2026-09-18 -C15702 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C C43H64N5O10S -1 Marvin 26.1 7 2026-09-18 -C15702 InChI InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/p-1/t27-,28-,31+,34+,35+,36+,38-/m0/s1 C43H64N5O10S -1 Marvin 26.1 7 2026-09-18 -C15702 InChIKey IBEDDHUHZBDXGB-OEJISELMSA-M Marvin 26.1 7 2026-09-18 -C15703 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O10S -1 Marvin 26.1 7 2026-09-18 -C15703 InChI InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/p-1/t26-,27-,30+,33+,34+,35+,37-/m0/s1 C42H62N5O10S -1 Marvin 26.1 7 2026-09-18 -C15703 InChIKey HWCIETDQUHYHGQ-YHVCZDCZSA-M Marvin 26.1 7 2026-09-18 -C15704 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C C43H64N5O9S -1 Marvin 26.1 7 2026-09-18 -C15704 InChI InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/p-1/t28-,29-,32+,34+,35+,36+,38-/m0/s1 C43H64N5O9S -1 Marvin 26.1 7 2026-09-18 -C15704 InChIKey SAJNCFZAPSBQTQ-HZZFHOQESA-M Marvin 26.1 7 2026-09-18 -C15705 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O9S -1 Marvin 26.1 7 2026-09-18 -C15705 InChI InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/p-1/t27-,28-,31+,33+,34+,35+,37-/m0/s1 C42H62N5O9S -1 Marvin 26.1 7 2026-09-18 -C15705 InChIKey SEIXESXDPXDGRK-CAPJTEJHSA-M Marvin 26.1 7 2026-09-18 -C15706 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15706 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15706 InChIKey IOCQRADVOJDJIS-SGFJDKLNSA-O Marvin 26.1 7 2026-09-18 -C15707 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15707 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15707 InChIKey IHGXGNJRCONUAC-WNTSOVQUSA-O Marvin 26.1 7 2026-09-18 -C15708 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15708 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-18 -C15708 InChIKey JVXKZYLRDBNKCL-KXRJSVEISA-O Marvin 26.1 7 2026-09-18 -C15709 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC C39H62NO10 1 Marvin 26.1 7 2026-09-18 -C15709 InChI InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1 C39H62NO10 1 Marvin 26.1 7 2026-09-18 -C15709 InChIKey GWXUECNDJTYZFN-PNXRJMMDSA-O Marvin 26.1 7 2026-09-18 -C15710 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-18 -C15710 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-18 -C15710 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-18 -C15711 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -C15711 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -C15711 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-18 -C15712 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 -C15712 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-18 -C15712 InChIKey LRTJMINIVSPVMX-ZVJWTWILSA-N Marvin 26.1 7 2026-09-18 -C15713 SMILE CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](C)[C@@H](\N=C(\O)/C(=C/C)/N(C)C(=O)CC[C@@H](N=C([O-])[C@H]1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 -C15713 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 -C15713 InChIKey IXBQSRWSVIBXNC-HSKGSTCASA-J Marvin 26.1 7 2026-09-18 -C15714 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C38H50N6O8 -4 Marvin 26.1 7 2026-09-18 -C15714 InChI InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1 C38H50N6O8 -4 Marvin 26.1 7 2026-09-18 -C15714 InChIKey BHYCLFCOZPICKT-CNDSVILGSA-J Marvin 26.1 7 2026-09-18 -C15715 SMILE CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C39H52N6O8 -4 Marvin 26.1 7 2026-09-18 -C15715 InChI InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/p-4/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1 C39H52N6O8 -4 Marvin 26.1 7 2026-09-18 -C15715 InChIKey XDRGEWSCPMOTER-NDSCBTMZSA-J Marvin 26.1 7 2026-09-18 -C15716 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C40H52N6O8 -4 Marvin 26.1 7 2026-09-18 -C15716 InChI InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1 C40H52N6O8 -4 Marvin 26.1 7 2026-09-18 -C15716 InChIKey OPTHDMYHZAOJMC-GHQGPCFMSA-J Marvin 26.1 7 2026-09-18 -C15717 SMILE CC(\C=C\CC\C=C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCC[NH3+] C70H109N2O20 1 Marvin 26.1 7 2026-09-18 -C15717 InChI InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67-,68+,69+,70-/m0/s1 C70H109N2O20 1 Marvin 26.1 7 2026-09-18 -C15717 InChIKey NLVFTSADLUSKGV-TUEZCROESA-O Marvin 26.1 7 2026-09-18 -C15718 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])[C@@H](C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](CO)N=C([O-])[C@@H]1CC[NH+]=C2N1c1cc(O)c(O)cc1C=C2N=C([O-])CCC([O-])=O C55H76N17O22 -7 Marvin 26.1 7 2026-09-18 -C15718 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-7/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1 C55H76N17O22 -7 Marvin 26.1 7 2026-09-18 -C15718 InChIKey CVWNSOHSMMCZJU-YYVBLSOISA-G Marvin 26.1 7 2026-09-18 -C15719 SMILE C[C@@H](O)[C@@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C(=O)N(O)CCC[C@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C([O-])=O C21H38N7O11 -1 Marvin 26.1 7 2026-09-18 -C15719 InChI InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/p-1/t13-,14-,15-,16+,17-/m1/s1 C21H38N7O11 -1 Marvin 26.1 7 2026-09-18 -C15719 InChIKey ZPJLQAOTGYKOBJ-OVYGPGRDSA-M Marvin 26.1 7 2026-09-18 -C15720 SMILE CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -C15720 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -C15720 InChIKey KISDGNGREAJPQR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15721 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 -C15721 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 -C15721 InChIKey GULVULFEAVZHHC-IITWSDOJSA-K Marvin 26.1 7 2026-09-18 -C15722 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -C15722 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -C15722 InChIKey AUJXLBOHYWTPFV-MXGHYKICSA-K Marvin 26.1 7 2026-09-18 -C15723 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 -C15723 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 -C15723 InChIKey TZHROWIOAVYSMP-DOPKCXIESA-H Marvin 26.1 7 2026-09-18 -C15724 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 -C15724 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 -C15724 InChIKey OYHPNVXZUBWKJE-ZYAMHZMNSA-H Marvin 26.1 7 2026-09-18 -C15725 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 -C15725 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 -C15725 InChIKey IFBHVTFUCLENGH-BRCHQKTHSA-H Marvin 26.1 7 2026-09-18 -C15726 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-18 -C15726 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-18 -C15726 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-18 -C15727 SMILE CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CN=C([O-])C(CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 -C15727 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 -C15727 InChIKey UPGGKUQISSWRJJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C15728 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC C49H71NO12 0 Marvin 26.1 7 2026-09-18 -C15728 InChI InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 C49H71NO12 0 Marvin 26.1 7 2026-09-18 -C15728 InChIKey OVMUGRSUGHRYEC-VJDNGFIESA-N Marvin 26.1 7 2026-09-18 -C15729 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC C48H69NO12 0 Marvin 26.1 7 2026-09-18 -C15729 InChI InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1 C48H69NO12 0 Marvin 26.1 7 2026-09-18 -C15729 InChIKey FWDYAUGDLMQNBQ-XZXGPIRGSA-N Marvin 26.1 7 2026-09-18 -C15730 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C47H67NO12 0 Marvin 26.1 7 2026-09-18 -C15730 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43+,44-,45?,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-18 -C15730 InChIKey OTUVKXUFJAKVNU-VWWXXOFZSA-N Marvin 26.1 7 2026-09-18 -C15731 SMILE CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)[C@@H]1O C47H67NO12 0 Marvin 26.1 7 2026-09-18 -C15731 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-18 -C15731 InChIKey HWGRMPUVMIHVLL-ZGHACMAFSA-N Marvin 26.1 7 2026-09-18 -C15732 SMILE CC(O)CC(O)C(C)C1OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C(C)C(O)CC(O)\C=C\C=C\C=C/C1C C46H65NO12 0 Marvin 26.1 7 2026-09-18 -C15732 InChI InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1 C46H65NO12 0 Marvin 26.1 7 2026-09-18 -C15732 InChIKey UMUMBLZPRQHELQ-JMZWMVLASA-N Marvin 26.1 7 2026-09-18 -C15733 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C41H57NO8 0 Marvin 26.1 7 2026-09-18 -C15733 InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+ C41H57NO8 0 Marvin 26.1 7 2026-09-18 -C15733 InChIKey ATQKOUYCGKRYRF-GDDXYXLTSA-N Marvin 26.1 7 2026-09-18 -C15734 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15734 InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15734 InChIKey ZGJIVWQOEHQWLW-SWTUTNCKSA-J Marvin 26.1 7 2026-09-18 -C15735 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15735 InChI InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15735 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-18 -C15736 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15736 InChI InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/p-4/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15736 InChIKey FDAPKNJHIHKHDM-XGKKPBRYSA-J Marvin 26.1 7 2026-09-18 -C15737 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15737 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15737 InChIKey HZUISCIYFHWTKA-WLCQTKGUSA-J Marvin 26.1 7 2026-09-18 -C15738 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15738 InChI InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1 C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-18 -C15738 InChIKey QBRRPBPLIGDANJ-AXCFFLBZSA-J Marvin 26.1 7 2026-09-18 -C15739 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 -C15739 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 -C15739 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-18 -C15740 SMILE CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C C33H57N3O9 0 Marvin 26.1 7 2026-09-18 -C15740 InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 C33H57N3O9 0 Marvin 26.1 7 2026-09-18 -C15740 InChIKey MIZMDSVSLSIMSC-VYLWARHZSA-N Marvin 26.1 7 2026-09-18 -C15741 SMILE COC1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/C(N=C([O-])c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)N=C([O-])C(=C)N=C(O)c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)C(C)O C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-18 -C15741 InChI InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/p-7/b30-13-,32-16- C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-18 -C15741 InChIKey AGPXPIZWMMLJPG-CBZXLTCLSA-G Marvin 26.1 7 2026-09-18 -C15742 SMILE CCCCCC([O-])=NC(CC([O-])=O)C([O-])=NC1C(C)OC(=O)C(N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C1[O-])C2=O)C(C)C C46H67N10O12 -5 Marvin 26.1 7 2026-09-18 -C15742 InChI InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)/p-5 C46H67N10O12 -5 Marvin 26.1 7 2026-09-18 -C15742 InChIKey XKZZUWLVOGBTLH-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -C15743 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(N=C([O-])C(O)COS([O-])(=O)=O)C(C)OC1=O)C2=O C40H59N9O14S -4 Marvin 26.1 7 2026-09-18 -C15743 InChI InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/p-4 C40H59N9O14S -4 Marvin 26.1 7 2026-09-18 -C15743 InChIKey LQLBUPVHKUILGJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C15744 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 -C15744 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 -C15744 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-18 -C15745 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 -C15745 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 -C15745 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 -C15746 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 -C15746 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 -C15746 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-18 -C15747 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 -C15747 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 -C15747 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C15748 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 -C15748 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 -C15748 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-18 -C15749 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 -C15749 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 -C15749 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C15750 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 -C15750 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 -C15750 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-18 -C15751 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -C15751 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -C15751 InChIKey YBZRLMLGUBIIDN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C15752 SMILE CC1OC(OC2CC=C(CCC=C)CCC=CC(O)C(C)C(O)C(C)\C=C\C=C\C=C\C=CC=CCCC(=O)OC(CC(O)CC(O)CC(O)CC=CC(O)CC(O)CC(O)CC(=O)C2C)\C=C\CC(O)\C=C\CC(O)CCC[NH3+])C(O)C(O)C1O C67H108NO18 1 Marvin 26.1 7 2026-09-18 -C15752 InChI InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36- C67H108NO18 1 Marvin 26.1 7 2026-09-18 -C15752 InChIKey YUGKVAOWNQMSPU-UAGSSESZSA-O Marvin 26.1 7 2026-09-18 -C15753 SMILE CO[C@H]1\C=C\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\C=C1/C C18H30O4 0 Marvin 26.1 7 2026-09-18 -C15753 InChI InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1 C18H30O4 0 Marvin 26.1 7 2026-09-18 -C15753 InChIKey XIHUXEHAQPSMTF-SIMDOIPESA-N Marvin 26.1 7 2026-09-18 -C15754 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -C15754 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -C15754 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-18 -C15755 SMILE CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)[NH+](C)C)C(C)CC(C)C(=O)CCC1(C)O C28H50NO8 1 Marvin 26.1 7 2026-09-18 -C15755 InChI InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3/p+1 C28H50NO8 1 Marvin 26.1 7 2026-09-18 -C15755 InChIKey PZIAAMUMLHGAFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C15756 SMILE CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(COC)\CCC(O)C(O)CC(O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-18 -C15756 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16- C35H60NO8 -1 Marvin 26.1 7 2026-09-18 -C15756 InChIKey VQWNGCSUNKJFLW-ACPVBGRSSA-M Marvin 26.1 7 2026-09-18 -C15757 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C C34H59N3O9 0 Marvin 26.1 7 2026-09-18 -C15757 InChI InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1 C34H59N3O9 0 Marvin 26.1 7 2026-09-18 -C15757 InChIKey PKDCQKBQAKLZBD-SCUYQTRWSA-N Marvin 26.1 7 2026-09-18 -C15758 SMILE C[C@@H]1[C@H]2C[C@H](O)\C=C\C(\C)=C\C[C@H](O)\C=C\C(\C)=C\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O C25H33NO7 0 Marvin 26.1 7 2026-09-18 -C15758 InChI InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1 C25H33NO7 0 Marvin 26.1 7 2026-09-18 -C15758 InChIKey ATDILMLBOZKFGI-JUTMVFGESA-N Marvin 26.1 7 2026-09-18 -C15759 SMILE CC1OC1C1OC1(C)C1=CC(=O)c2c(C)cc3C(=O)c4c(cc(C5CC(C)(C(O)C(C)O5)[NH+](C)C)c(O)c4C(=O)c3c2O1)C1CC(C(O)C(C)O1)[NH+](C)C C41H52N2O11 2 Marvin 26.1 7 2026-09-18 -C15759 InChI InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2 C41H52N2O11 2 Marvin 26.1 7 2026-09-18 -C15759 InChIKey RZOFHOWMWMTHDX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C15760 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-18 -C15760 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-18 -C15760 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-18 -C15761 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)C(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-18 -C15761 InChI InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/p-1/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42?,43-,46-/m1/s1 C46H74NO14 -1 Marvin 26.1 7 2026-09-18 -C15761 InChIKey DJZCTUVALDDONK-KEMKSNTNSA-M Marvin 26.1 7 2026-09-18 -C15762 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\C(CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 -C15762 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 -C15762 InChIKey YWUNVHXKGMPHDM-PZFGWAPWSA-M Marvin 26.1 7 2026-09-18 -C15763 SMILE CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)N=C([O-])C(COC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NC(C)C(=O)N2C C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-18 -C15763 InChI InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/p-2 C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-18 -C15763 InChIKey LWKICZFLUHYJAT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C15764 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])C(COC(=O)C1(CC1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 -C15764 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 -C15764 InChIKey HBQDLHJADJTNRK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C15765 SMILE CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C([O-])=O C12H15O3 -1 Marvin 26.1 7 2026-09-18 -C15765 InChI InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/p-1/t7-,8+,9+/m1/s1 C12H15O3 -1 Marvin 26.1 7 2026-09-18 -C15765 InChIKey ONMAUQRMJXNSCG-VGMNWLOBSA-M Marvin 26.1 7 2026-09-18 -C15766 SMILE CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(C)/C(O)C(=O)\C=C(C)\C(=O)O1)O2 C48H76O12 0 Marvin 26.1 7 2026-09-18 -C15766 InChI InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+ C48H76O12 0 Marvin 26.1 7 2026-09-18 -C15766 InChIKey GQHNSYURZJAIPC-IFGCVEQJSA-N Marvin 26.1 7 2026-09-18 -C15767 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C15767 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -C15767 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -C15768 SMILE COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 -C15768 InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 -C15768 InChIKey WTGXAWKVZMQEDA-XFWGRBSCSA-N Marvin 26.1 7 2026-09-18 -C15769 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C15769 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-18 -C15769 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15770 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 -C15770 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 -C15770 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15771 SMILE OC1Oc2cc(O)ccc2N(O)C1=O C8H7NO5 0 Marvin 26.1 7 2026-09-18 -C15771 InChI InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H C8H7NO5 0 Marvin 26.1 7 2026-09-18 -C15771 InChIKey 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InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -C15802 InChIKey VXBLCLVRWCLEOX-GSAYFKJJSA-N Marvin 26.1 7 2026-09-18 -C15803 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-18 -C15803 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-18 -C15803 InChIKey CVXIEYXJQSRIAC-NVHAJTKRSA-N Marvin 26.1 7 2026-09-18 -C15808 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 -C15808 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -C15808 InChIKey MYWAIWDQTCHPTH-YCIQJMEESA-M Marvin 26.1 7 2026-09-18 -C15809 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -C15809 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 -C15809 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15811 SMILE SC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 -C15812 SMILE SSC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -C15816 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 -C15816 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -C15816 InChIKey DBPZYKHQDWKORQ-PHTXCTJVSA-N Marvin 26.1 7 2026-09-18 -C15817 SMILE [Fe++].CC(SC[C@H]([NH3+])C([O-])=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)SC[C@H]([NH3+])C([O-])=O C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-18 -C15817 InChI InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26,43,45H,7-10,15-16,41-42H2,1-6H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-18 -C15817 InChIKey HKXMBEMXHPNHCZ-KARXENAMSA-L Marvin 26.1 7 2026-09-18 -C15818 SMILE CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC C18H28O4 0 Marvin 26.1 7 2026-09-18 -C15818 InChI InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1 C18H28O4 0 Marvin 26.1 7 2026-09-18 -C15818 InChIKey OJOVKWRNDCVECM-SQNIBIBYSA-N Marvin 26.1 7 2026-09-18 -C15819 SMILE [Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-18 -C15819 InChI InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1 C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-18 -C15819 InChIKey KOOAFHGJVIVFMZ-WZPXRXMFSA-H Marvin 26.1 7 2026-09-18 -C15820 SMILE N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O[*])[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[*])cc(O)cc3[C@H](NC7=O)C([O-])=O)c5O[*])c(Cl)c4)NC1=O)c2 C58H41Cl2N7O18 -1 Marvin 26.1 7 2026-09-18 -C15821 SMILE CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C([O-])=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]1O C39H61NO14 0 Marvin 26.1 7 2026-09-18 -C15821 InChI InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1 C39H61NO14 0 Marvin 26.1 7 2026-09-18 -C15821 InChIKey AWGBZRVEGDNLDZ-JCUCCFEFSA-N Marvin 26.1 7 2026-09-18 -C15822 SMILE CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)O2)C([O-])=O C37H57NO14 0 Marvin 26.1 7 2026-09-18 -C15822 InChI InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1 C37H57NO14 0 Marvin 26.1 7 2026-09-18 -C15822 InChIKey WENZSKRHIWIHNO-GWEXXVLASA-N Marvin 26.1 7 2026-09-18 -C15823 SMILE CO[C@H]1CC\C=C(/C)\C(\[O-])=[NH+]/c2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\C=C(C)\[C@@H]1O)c2 C27H41NO6 0 Marvin 26.1 7 2026-09-18 -C15823 InChI InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1 C27H41NO6 0 Marvin 26.1 7 2026-09-18 -C15823 InChIKey JUHXUUXMSBXUJZ-ISVCGJASSA-N Marvin 26.1 7 2026-09-18 -C15824 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](N=C[O-])(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C32H47N11O13S -4 Marvin 26.1 7 2026-09-18 -C15824 InChI InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/p-4/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1 C32H47N11O13S -4 Marvin 26.1 7 2026-09-18 -C15824 InChIKey BGRDGTOTEZBYJX-LNMVFDGZSA-J Marvin 26.1 7 2026-09-18 -C15834 SMILE CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C([O-])=O C43H69O11 -1 Marvin 26.1 7 2026-09-18 -C15834 InChI 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7 2026-09-18 -C15844 SMILE CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1OC1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1 C54H88O18 0 Marvin 26.1 7 2026-09-18 -C15844 InChI InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46?,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1 C54H88O18 0 Marvin 26.1 7 2026-09-18 -C15844 InChIKey OSERMIPXNLXAPD-FDPFXLBOSA-N Marvin 26.1 7 2026-09-18 -C15846 SMILE CO[C@H]1\C=C\CC\C=C\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)CCCC1CC([O-])=NC(=O)C1 C27H38NO7 -1 Marvin 26.1 7 2026-09-18 -C15846 InChI InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/p-1/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1 C27H38NO7 -1 Marvin 26.1 7 2026-09-18 -C15846 InChIKey TYTDEHCAAKKYOG-FEJRZXFSSA-M Marvin 26.1 7 2026-09-18 -C15847 SMILE CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C([O-])=O)[C@@H](C)C[C@H]1C C47H81O14 -1 Marvin 26.1 7 2026-09-18 -C15847 InChI 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InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 -C15850 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-18 -C15853 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-18 -C15853 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-18 -C15853 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-18 -C15854 SMILE [NH3+]CCC\C=[NH+]\CCCC[C@H](NC([*])=O)C(=O)N[*] C11H22N4O2 2 Marvin 26.1 7 2026-09-18 -C15857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 -C15857 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H60 0 Marvin 26.1 7 2026-09-18 -C15857 InChIKey BIWLELKAFXRPDE-ZURBLSRNSA-N Marvin 26.1 7 2026-09-18 -C15858 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 -C15858 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H56 0 Marvin 26.1 7 2026-09-18 -C15858 InChIKey OAIJSZIZWZSQBC-BYUNHUQQSA-N Marvin 26.1 7 2026-09-18 -C15859 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H58O 0 Marvin 26.1 7 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C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C46H68O6 0 Marvin 26.1 7 2026-09-18 -C15861 InChI InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1 C46H68O6 0 Marvin 26.1 7 2026-09-18 -C15861 InChIKey WWXDXMCAUBHMOT-JBFWJIDASA-N Marvin 26.1 7 2026-09-18 -C15864 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C47H67O7 0 Marvin 26.1 7 2026-09-18 -C15867 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-18 -C15867 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-18 -C15867 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-18 -C15870 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 -C15870 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 -C15870 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-18 -C15874 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 -C15874 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 -C15874 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-18 -C15877 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-18 -C15877 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-18 -C15877 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-18 -C15878 SMILE 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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-18 -C15883 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -C15883 InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-18 -C15884 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 -C15884 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 -C15884 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 -C15885 SMILE 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26.1 7 2026-09-18 -C15888 InChIKey LCTIOHZQWXQPIB-VYCPWLLESA-N Marvin 26.1 7 2026-09-18 -C15892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 -C15892 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 -C15892 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-18 -C15895 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-18 -C15895 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 -C15895 InChIKey IUUXWKRRZDDNQG-JLKFYMEISA-N Marvin 26.1 7 2026-09-18 -C15898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 -C15898 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 -C15898 InChIKey IKOGZSUEGBDVQU-XZXJNJSQSA-N Marvin 26.1 7 2026-09-18 -C15900 SMILE 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RCMFBNYLAQKETI-NMLMZKLPSA-N Marvin 26.1 7 2026-09-18 -C15903 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 -C15903 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -C15903 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 -C15905 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-18 -C15905 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-18 -C15905 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-18 -C15907 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-18 -C15907 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-18 -C15907 InChIKey QEGVGQAQPZTQFE-BXOLYSJBSA-N Marvin 26.1 7 2026-09-18 -C15908 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 -C15908 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-18 -C15908 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 -C15910 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H54 0 Marvin 26.1 7 2026-09-18 -C15910 InChI InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H54 0 Marvin 26.1 7 2026-09-18 -C15910 InChIKey QEIVSWXZEWDIPZ-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 -C15911 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-18 -C15911 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-18 -C15911 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-18 -C15914 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-18 -C15914 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-18 -C15914 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 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C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 -C15969 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 -C15969 InChIKey DHNSFMNURMJEQV-OIBMWOCGSA-N Marvin 26.1 7 2026-09-18 -C15970 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-18 -C15970 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-18 -C15970 InChIKey HLVPIMVSSMJFPS-VTEUUMMASA-N Marvin 26.1 7 2026-09-18 -C15971 SMILE C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C([O-])=O C15H21O5 -1 Marvin 26.1 7 2026-09-18 -C15971 InChI InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 C15H21O5 -1 Marvin 26.1 7 2026-09-18 -C15971 InChIKey XIVFQYWMMJWUCD-VSTJRZLJSA-M Marvin 26.1 7 2026-09-18 -C15972 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 -C15973 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NOS2 0 Marvin 26.1 7 2026-09-18 -C15974 SMILE CC(C)CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15974 InChI InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15974 InChIKey OZAWOYZVNPQFFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15975 SMILE CC(C)CC(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2S2 0 Marvin 26.1 7 2026-09-18 -C15976 SMILE CC(C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15976 InChI InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p-1 C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15976 InChIKey SSYCSHKTIOHFEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C15977 SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)N[*] C12H22NO2S2 0 Marvin 26.1 7 2026-09-18 -C15978 SMILE CC[C@H](C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15978 InChI InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1/t10-,15?/m0/s1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-18 -C15978 InChIKey CUBSXOWPMAOFDG-MYHCZTBNSA-M Marvin 26.1 7 2026-09-18 -C15979 SMILE CC[C@H](C)C(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2S2 0 Marvin 26.1 7 2026-09-18 -C15980 SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C15980 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C15980 InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-18 -C15981 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -C15981 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -C15981 InChIKey ORAKUVXRZWMARG-DWADUKLPSA-N Marvin 26.1 7 2026-09-18 -C15985 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -C15985 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -C15985 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-18 -C15986 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1O C10H15N2O3 1 Marvin 26.1 7 2026-09-18 -C15986 InChI InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C10H15N2O3 1 Marvin 26.1 7 2026-09-18 -C15986 InChIKey JJJLAXLRPLCXNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C15987 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C15987 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -C15987 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15988 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -C15988 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -C15988 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -C15989 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-18 -C15989 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 -C15989 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 -C15990 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C15990 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C15990 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-18 -C15991 SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C15991 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -C15991 InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 -C15992 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -C15992 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -C15992 InChIKey PRYIJAGAEJZDBO-ZEQHCUNVSA-N Marvin 26.1 7 2026-09-18 -C15996 SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-18 -C15996 InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H4N5O -1 Marvin 26.1 7 2026-09-18 -C15996 InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C15997 SMILE [K+].[O-]C(=O)C1=NC(=O)NC([O-])=N1 C4HKN3O4 -1 Marvin 26.1 7 2026-09-18 -C15997 InChI InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-2 C4HKN3O4 -1 Marvin 26.1 7 2026-09-18 -C15997 InChIKey IAPCTXZQXAVYNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C15998 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C15998 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C15998 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-18 -C15999 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C15999 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -C15999 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-18 -C16001 SMILE [Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-18 -C16001 InChI InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;; C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-18 -C16001 InChIKey HFIYIRIMGZMCPC-YOLJWEMLSA-J Marvin 26.1 7 2026-09-18 -C16008 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C59H84N17O14 -5 Marvin 26.1 7 2026-09-18 -C16008 InChI InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/p-5/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C59H84N17O14 -5 Marvin 26.1 7 2026-09-18 -C16008 InChIKey GKCWYHPGFSRBQV-WRBAKOPXSA-I Marvin 26.1 7 2026-09-18 -C16011 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2 0 Marvin 26.1 7 2026-09-18 -C16014 SMILE O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1 C14H12O 0 Marvin 26.1 7 2026-09-18 -C16014 InChI InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+ C14H12O 0 Marvin 26.1 7 2026-09-18 -C16014 InChIKey ARCJQKUWGAZPFX-OKILXGFUSA-N Marvin 26.1 7 2026-09-18 -C16015 SMILE O[C@@H]([C@H](O)c1ccccc1)c1ccccc1 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C16015 InChI InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-18 -C16015 InChIKey IHPDTPWNFBQHEB-ZIAGYGMSSA-N Marvin 26.1 7 2026-09-18 -C16028 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C16028 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16028 InChIKey HMTAHNDPLDKYJT-CBBWQLFWSA-N Marvin 26.1 7 2026-09-18 -C16038 SMILE CN1C(=[NH2+])Nc2ncc(cc12)-c1ccccc1 C13H13N4 1 Marvin 26.1 7 2026-09-18 -C16038 InChI InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/p+1 C13H13N4 1 Marvin 26.1 7 2026-09-18 -C16038 InChIKey UQVKZNNCIHJZLS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16069 SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C16069 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -C16069 InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16070 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -C16070 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -C16070 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-18 -C16071 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 -C16071 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m0/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 -C16071 InChIKey CVZKYDYRJQYYDJ-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -C16072 SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 -C16074 SMILE N#CCc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-18 -C16074 InChI InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7N 0 Marvin 26.1 7 2026-09-18 -C16074 InChIKey SUSQOBVLVYHIEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16075 SMILE O\N=C/Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -C16075 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7- C8H9NO 0 Marvin 26.1 7 2026-09-18 -C16075 InChIKey CXISHLWVCSLKOJ-CLFYSBASSA-N Marvin 26.1 7 2026-09-18 -C16097 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H]([NH3+])Cc1cnc[n-]1)C(C)O)C(C)C)C([O-])=N C50H70N14O14S -10 Marvin 26.1 7 2026-09-18 -C16097 InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H13,53,54,55,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74,75,76,77,78)/p-10/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1 C50H70N14O14S -10 Marvin 26.1 7 2026-09-18 -C16097 InChIKey DFESOIRTXUAGGT-YRVBCFNBSA-D Marvin 26.1 7 2026-09-18 -C16098 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CCSC)N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-18 -C16098 InChI InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/p-11/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-18 -C16098 InChIKey NHXYSAFTNPANFK-HDMCBQFHSA-C Marvin 26.1 7 2026-09-18 -C16108 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](C(C)C)C([O-])=N C44H64N15O9S -5 Marvin 26.1 7 2026-09-18 -C16108 InChI InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/p-5/t29-,30-,31+,32-,33-,36-/m0/s1 C44H64N15O9S -5 Marvin 26.1 7 2026-09-18 -C16108 InChIKey XJOQRTJDYAHKPY-YVWIMRNGSA-I Marvin 26.1 7 2026-09-18 -C16116 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -C16138 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 -C16138 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-18 -C16138 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-18 -C16141 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16141 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16141 InChIKey XMRKUJJDDKYUHV-DFSVIBJJSA-N Marvin 26.1 7 2026-09-18 -C16142 SMILE CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16142 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16142 InChIKey GAIBLDCXCZKKJE-RXJOXMPGSA-N Marvin 26.1 7 2026-09-18 -C16143 SMILE C[C@H]1CC\C=C(C)/CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -C16143 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6-/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C16143 InChIKey ZVZPKUXZGROCDB-BRNABIDRSA-N Marvin 26.1 7 2026-09-18 -C16144 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 -C16144 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-18 -C16144 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-18 -C16145 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-18 -C16145 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-18 -C16145 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-18 -C16146 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 -C16146 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 -C16146 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 -C16147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-18 -C16147 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-18 -C16147 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-18 -C16148 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-18 -C16148 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-18 -C16148 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-18 -C16149 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-18 -C16149 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-18 -C16149 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 -C16150 SMILE C[NH+]1CCCC1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -C16150 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -C16150 InChIKey SNICXCGAKADSCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16151 SMILE CN1CCC=C1c1ccc(O)nc1O C10H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16151 InChI InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14) C10H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16151 InChIKey HYVACOFBTBHJLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16152 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -C16152 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -C16152 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -C16153 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -C16153 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -C16153 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 -C16154 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C16154 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C16154 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 -C16155 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C16155 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C16155 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-18 -C16156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -C16156 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -C16156 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-18 -C16157 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-18 -C16157 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-18 -C16157 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-18 -C16159 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -C16159 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -C16159 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16160 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H31OS 0 Marvin 26.1 7 2026-09-18 -C16161 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H29OS 0 Marvin 26.1 7 2026-09-18 -C16162 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16162 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16162 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 -C16163 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16163 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16163 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 -C16164 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16164 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16164 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 -C16165 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16165 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16165 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-18 -C16166 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16166 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16166 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 -C16167 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16167 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16167 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 -C16168 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16168 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16168 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -C16169 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16169 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16169 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 -C16170 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16170 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16170 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 -C16171 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16171 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16171 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 -C16172 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16172 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16172 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 -C16173 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16173 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16173 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 -C16179 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16179 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16179 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 -C16180 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16180 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16180 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 -C16181 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 -C16181 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6- C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 -C16181 InChIKey DOMHZVJNLCAZSA-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 -C16182 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl C6H8Cl4O2 0 Marvin 26.1 7 2026-09-18 -C16182 InChI InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+ C6H8Cl4O2 0 Marvin 26.1 7 2026-09-18 -C16182 InChIKey HEKABVPXDRPMAT-HYDKFDCNSA-N Marvin 26.1 7 2026-09-18 -C16184 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C22H34O2 0 Marvin 26.1 7 2026-09-18 -C16184 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-18 -C16184 InChIKey SSQPWTVBQMWLSZ-AAQCHOMXSA-N Marvin 26.1 7 2026-09-18 -C16185 SMILE CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C24H36O2 0 Marvin 26.1 7 2026-09-18 -C16185 InChI InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20- C24H36O2 0 Marvin 26.1 7 2026-09-18 -C16185 InChIKey ITNKVODZACVXDS-YNUSHXQLSA-N Marvin 26.1 7 2026-09-18 -C16186 SMILE OC(COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 -C16186 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2?,5-/m1/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 -C16186 InChIKey KIENGQUGHPTFGC-DOAHDZERSA-K Marvin 26.1 7 2026-09-18 -C16187 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -C16187 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -C16187 InChIKey YZBBUYKPTHDZHF-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 -C16188 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc([O-])ccc2C1=O C18H15O6 -1 Marvin 26.1 7 2026-09-18 -C16188 InChI InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3/p-1 C18H15O6 -1 Marvin 26.1 7 2026-09-18 -C16188 InChIKey IXZYJZHCXHSCDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16189 SMILE COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC C18H16O6 0 Marvin 26.1 7 2026-09-18 -C16189 InChI InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3 C18H16O6 0 Marvin 26.1 7 2026-09-18 -C16189 InChIKey WXQDWUQQAGHKOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16190 SMILE COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O C16H14O5 0 Marvin 26.1 7 2026-09-18 -C16190 InChI InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 -C16190 InChIKey PKQQPELXMZRYJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16191 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H21O12 -1 Marvin 26.1 7 2026-09-18 -C16191 InChI InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/p-1/t17-,21-,22+,23-,24-/m1/s1 C24H21O12 -1 Marvin 26.1 7 2026-09-18 -C16191 InChIKey MTXMHWSVSZKYBT-ASDZUOGYSA-M Marvin 26.1 7 2026-09-18 -C16192 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 -C16192 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/p-2/t16-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 -C16192 InChIKey FRAUJUKWSKMNJY-RSEYPYQYSA-L Marvin 26.1 7 2026-09-18 -C16193 SMILE [O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 -C16193 InChI InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 -C16193 InChIKey HEWDOWUUTBCVJP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16194 SMILE [O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 -C16194 InChI InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-18 -C16194 InChIKey FITZJYAVATZPMJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16195 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -C16195 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -C16195 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 -C16196 SMILE Oc1ccc2cc(ccc2c1O)S([O-])(=O)=O C10H7O5S -1 Marvin 26.1 7 2026-09-18 -C16196 InChI InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)/p-1 C10H7O5S -1 Marvin 26.1 7 2026-09-18 -C16196 InChIKey BMLXRHYQPFZFNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16197 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 -C16197 InChI InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 -C16197 InChIKey OWMHCYFEIJPHFB-GOZZSVHWSA-M Marvin 26.1 7 2026-09-18 -C16198 SMILE Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O C10H6O7S -2 Marvin 26.1 7 2026-09-18 -C16198 InChI InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1- C10H6O7S -2 Marvin 26.1 7 2026-09-18 -C16198 InChIKey ZRICKMGOUHGYSD-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 -C16199 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-18 -C16199 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 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InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16216 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -C16217 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16217 InChI 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InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16218 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 -C16219 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)S[*] C18H33O2S 0 Marvin 26.1 7 2026-09-18 -C16220 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)S[*] C18H35O2S 0 Marvin 26.1 7 2026-09-18 -C16221 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)S[*] C18H33OS 0 Marvin 26.1 7 2026-09-18 -C16222 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 -C16222 InChI 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Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16227 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16227 InChIKey FAPWSAQOVOBPCP-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -C16228 SMILE Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16228 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16228 InChIKey FAPWSAQOVOBPCP-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -C16229 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@H]3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-18 -C16229 InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 C16H12O5 0 Marvin 26.1 7 2026-09-18 -C16229 InChIKey HUKSJTUUSUGIDC-BDJLRTHQSA-N Marvin 26.1 7 2026-09-18 -C16230 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1 C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16230 InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-18 -C16230 InChIKey GLMPLZUBQDAZEN-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 -C16231 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-18 -C16231 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 -C16231 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-18 -C16232 SMILE Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C16232 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2 C15H12O5 0 Marvin 26.1 7 2026-09-18 -C16232 InChIKey UABMFOBSIHSWFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16233 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -C16233 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-18 -C16233 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16234 SMILE [O-]C(=O)c1ccccc1[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-18 -C16234 InChI InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-18 -C16234 InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16235 SMILE ONc1ccccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C16235 InChI InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -C16235 InChIKey JKRIWPXSEMPTNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16236 SMILE CCCCCCCC(=O)N[*] C8H16NO 0 Marvin 26.1 7 2026-09-18 -C16237 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NOS2 0 Marvin 26.1 7 2026-09-18 -C16238 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 -C16238 InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 -C16238 InChIKey QWEGOCJRZOKSOE-NLJBGGCZSA-N Marvin 26.1 7 2026-09-18 -C16239 SMILE [*]SC(=O)CCCCC1CCSS1 C8H13OS3 0 Marvin 26.1 7 2026-09-18 -C16240 SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -C16241 SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 -C16241 InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 -C16241 InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -C16242 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -C16242 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -C16242 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 -C16243 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C16243 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -C16243 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-18 -C16244 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -C16244 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -C16244 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-18 -C16245 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C16245 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -C16245 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 -C16246 SMILE OC(=N)c1cc(Br)c([O-])c(Br)c1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-18 -C16246 InChI InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/p-1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-18 -C16246 InChIKey GJLXTZOZEHWWTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16247 SMILE Oc1c(Br)cccc1Br C6H4Br2O 0 Marvin 26.1 7 2026-09-18 -C16247 InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H C6H4Br2O 0 Marvin 26.1 7 2026-09-18 -C16247 InChIKey SSIZLKDLDKIHEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16248 SMILE Oc1cc(Br)c(O)c(Br)c1 C6H4Br2O2 0 Marvin 26.1 7 2026-09-18 -C16248 InChI InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Br2O2 0 Marvin 26.1 7 2026-09-18 -C16248 InChIKey IELUPRVYGHTVHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16249 SMILE [O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O C6H3BrO5 -2 Marvin 26.1 7 2026-09-18 -C16249 InChI InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3BrO5 -2 Marvin 26.1 7 2026-09-18 -C16249 InChIKey BUEHDPHFFMWTBP-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 -C16250 SMILE CN=NNc1[nH]cnc1C(N)=O C5H8N6O 0 Marvin 26.1 7 2026-09-18 -C16250 InChI InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9) C5H8N6O 0 Marvin 26.1 7 2026-09-18 -C16250 InChIKey MVBPAIHFZZKRGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16251 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 -C16251 InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24?,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 -C16251 InChIKey ZHZKWZJLUNXOSN-KVMURHNPSA-N Marvin 26.1 7 2026-09-18 -C16252 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 -C16252 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 -C16252 InChIKey UJGZOSZMMQGHPD-SBFVNBAVSA-N Marvin 26.1 7 2026-09-18 -C16253 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 -C16253 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 -C16253 InChIKey PCLHVGYGQYOJEF-DELKORAPSA-N Marvin 26.1 7 2026-09-18 -C16254 SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)N[*] C12H19NO4S2 -1 Marvin 26.1 7 2026-09-18 -C16255 SMILE CC(=O)SCCC(S)CCCCC(=O)N[*] C10H18NO2S2 0 Marvin 26.1 7 2026-09-18 -C16256 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16256 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16256 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-18 -C16257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16257 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16257 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -C16258 SMILE C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H42O4 0 Marvin 26.1 7 2026-09-18 -C16258 InChI InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H42O4 0 Marvin 26.1 7 2026-09-18 -C16258 InChIKey BMSROUVLRAQRBY-JLIFGLSWSA-N Marvin 26.1 7 2026-09-18 -C16259 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-18 -C16259 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-18 -C16259 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-18 -C16260 SMILE C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O6 0 Marvin 26.1 7 2026-09-18 -C16260 InChI InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H48O6 0 Marvin 26.1 7 2026-09-18 -C16260 InChIKey DIPHJTHZUWDJIK-JPLAUYQNSA-N Marvin 26.1 7 2026-09-18 -C16261 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-18 -C16261 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-18 -C16261 InChIKey JKUSPYUETNXNRO-OOQSZNCVSA-M Marvin 26.1 7 2026-09-18 -C16262 SMILE O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O C13H10O3 0 Marvin 26.1 7 2026-09-18 -C16262 InChI InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1 C13H10O3 0 Marvin 26.1 7 2026-09-18 -C16262 InChIKey CZWUUOGKBHOBEC-YPMHNXCESA-N Marvin 26.1 7 2026-09-18 -C16263 SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C16263 InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-18 -C16263 InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16264 SMILE O\C(=C\C=C/C(=O)c1ccccc1C([O-])=O)C([O-])=O C13H8O6 -2 Marvin 26.1 7 2026-09-18 -C16264 InChI InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3-,11-7+ C13H8O6 -2 Marvin 26.1 7 2026-09-18 -C16264 InChIKey LROHOEZLJWAKQY-TZFLZTJBSA-L Marvin 26.1 7 2026-09-18 -C16265 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C16265 InChI InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/p-2/t4-,5-,6-,7+,8?/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-18 -C16265 InChIKey WHCJUIFHMJFEFZ-IYWGXSQHSA-L Marvin 26.1 7 2026-09-18 -C16266 SMILE O\C(C([O-])=O)=C(/Cl)\C=C/C=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C16266 InChI InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b2-1-,5-4- C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C16266 InChIKey JLQFJRRWDWBGRV-OIFXTYEKSA-M Marvin 26.1 7 2026-09-18 -C16267 SMILE [O-]C(=O)C1CC1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 -C16267 InChI InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 -C16267 InChIKey YMGUBTXCNDTFJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16268 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CC1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16268 InChI InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16268 InChIKey NCSHVCWGZZSPQT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -C16269 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-18 -C16269 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C16269 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-18 -C16270 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-18 -C16270 InChI InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -C16270 InChIKey GOJQFVQXKNNAAY-XQHLYSSHSA-N Marvin 26.1 7 2026-09-18 -C16271 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-18 -C16271 InChI InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,32,41-45,48-51H,12,17,20,28,31,33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-18 -C16271 InChIKey KMCAYUSNEOYNIP-GFHGTIOLSA-N Marvin 26.1 7 2026-09-18 -C16272 SMILE CC(=O)CC(O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C16272 InChI InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -C16272 InChIKey APWDZEIBFNZVND-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16273 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16273 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16273 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 -C16274 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O C40H56O4 0 Marvin 26.1 7 2026-09-18 -C16274 InChI InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -C16274 InChIKey FREWEFHGNSZGSU-WICQBGSZSA-N Marvin 26.1 7 2026-09-18 -C16275 SMILE C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 -C16275 InChI InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 -C16275 InChIKey ZYYNEJWFGGVJQZ-ASFDWNNCSA-N Marvin 26.1 7 2026-09-18 -C16276 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 -C16276 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 -C16276 InChIKey QABFXOMOOYWZLZ-JLTXGRSLSA-N Marvin 26.1 7 2026-09-18 -C16277 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 -C16277 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -C16277 InChIKey KAWQESUNKWSPBA-NMWBISKFSA-N Marvin 26.1 7 2026-09-18 -C16278 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CCC(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-18 -C16278 InChI InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H60O4 0 Marvin 26.1 7 2026-09-18 -C16278 InChIKey YYCQFETXOGJFMD-IDPZBRFSSA-N Marvin 26.1 7 2026-09-18 -C16279 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 -C16279 InChI InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -C16279 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-18 -C16280 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-18 -C16280 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-18 -C16280 InChIKey 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InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-18 -C16292 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-18 -C16293 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-18 -C16293 InChI 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InChI InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O20 0 Marvin 26.1 7 2026-09-18 -C16313 InChIKey IKPXCKVGTSPZDV-QHVGLBQHSA-N Marvin 26.1 7 2026-09-18 -C16314 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-18 -C16314 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-18 -C16314 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-18 -C16315 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 -C16315 InChI InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 -C16315 InChIKey PLKUTZNSKRWCCA-LTSKFBHWSA-N Marvin 26.1 7 2026-09-18 -C16316 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16316 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16316 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 -C16317 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 -C16317 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 -C16317 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-18 -C16318 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 -C16318 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 -C16318 InChIKey GEWDNTWNSAZUDX-KWKBKKAHSA-N Marvin 26.1 7 2026-09-18 -C16319 SMILE CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16319 InChI InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/p-1/b4-3-,11-9-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16319 InChIKey QWRJRLCIDLDGLM-GTTHPXIQSA-M Marvin 26.1 7 2026-09-18 -C16320 SMILE CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16320 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16320 InChIKey OYKAXBUWOIRLGF-VMBRNALUSA-M Marvin 26.1 7 2026-09-18 -C16321 SMILE CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C16321 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C16321 InChIKey RWKJTIHNYSIIHW-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 -C16322 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-18 -C16322 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-18 -C16322 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16323 SMILE CC\C=C/C\C=C/CC=O C9H14O 0 Marvin 26.1 7 2026-09-18 -C16323 InChI InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- C9H14O 0 Marvin 26.1 7 2026-09-18 -C16323 InChIKey FIDBXHOCOXRPRO-CWWKMNTPSA-N Marvin 26.1 7 2026-09-18 -C16324 SMILE CC\C=C/C\C=C/C=C1\OC1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16324 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13- C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16324 InChIKey AAJODOMQIUQTFG-XAICKWAHSA-M Marvin 26.1 7 2026-09-18 -C16325 SMILE CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16325 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-18 -C16325 InChIKey IYEHRWJNUWAXAD-JMTMCXQRSA-M Marvin 26.1 7 2026-09-18 -C16326 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16326 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16326 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 -C16327 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16327 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16327 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-18 -C16328 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16328 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16328 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-18 -C16329 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16329 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25?,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16329 InChIKey PDDHCVXPABQISO-VKZQHDIOSA-I Marvin 26.1 7 2026-09-18 -C16330 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16330 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16330 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-18 -C16331 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16331 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16331 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 -C16332 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16332 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16332 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-18 -C16333 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16333 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23?,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16333 InChIKey OMDQVIUYDJAWHX-GCCFKKQCSA-I Marvin 26.1 7 2026-09-18 -C16334 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16334 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16334 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-18 -C16335 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16335 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16335 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-18 -C16336 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16336 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16336 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-18 -C16337 SMILE CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16337 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21?,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16337 InChIKey YUFHOTSRMDFGNS-JLOQOMCUSA-I Marvin 26.1 7 2026-09-18 -C16338 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16338 InChI InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1 C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C16338 InChIKey QGJLCXXJEFRWHP-JQUKJZMASA-I Marvin 26.1 7 2026-09-18 -C16339 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16339 InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16339 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-18 -C16340 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 -C16340 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-18 -C16340 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-18 -C16341 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C16341 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C16341 InChIKey BFDKCISGMFXZOW-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 -C16342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16342 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C16342 InChIKey JQXGCBKGIBTCHY-KITAFTRQSA-M Marvin 26.1 7 2026-09-18 -C16343 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC=O C17H28O 0 Marvin 26.1 7 2026-09-18 -C16343 InChI InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- C17H28O 0 Marvin 26.1 7 2026-09-18 -C16343 InChIKey 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InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 -C16350 InChIKey NHTJKRAGLGHCLR-AQAMAIGXSA-N Marvin 26.1 7 2026-09-18 -C16351 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O19 0 Marvin 26.1 7 2026-09-18 -C16351 InChI InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O19 0 Marvin 26.1 7 2026-09-18 -C16351 InChIKey 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InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H46O25 0 Marvin 26.1 7 2026-09-18 -C16354 InChIKey BIBNUKILYWNEFA-XQCSBWSISA-N Marvin 26.1 7 2026-09-18 -C16355 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-18 -C16355 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-18 -C16355 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16356 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -C16356 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -C16356 InChIKey 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O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-18 -C16369 InChI InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t24-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 -C16369 InChIKey RTVUMLBJQCCROY-SHPGVJHPSA-N Marvin 26.1 7 2026-09-18 -C16370 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-18 -C16370 InChI InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t23-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-18 -C16370 InChIKey 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CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16375 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16375 InChIKey JJCGUWRDULVWQG-MOYVEXGTSA-I Marvin 26.1 7 2026-09-18 -C16376 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16376 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16376 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -C16386 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -C16386 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 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InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 C15H23N5O5 0 Marvin 26.1 7 2026-09-18 -C16447 InChIKey DBVVQDGIJAUEAZ-YXYADJKSSA-N Marvin 26.1 7 2026-09-18 -C16448 SMILE CC(CCNc1nc[nH]c2ncnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -C16448 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -C16448 InChIKey QRZHDHJUYBONQQ-UFZVAZPKSA-N Marvin 26.1 7 2026-09-18 -C16449 SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -C16449 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -C16449 InChIKey GOSWTRUMMSCNCW-BAJUWZQUSA-N Marvin 26.1 7 2026-09-18 -C16450 SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-18 -C16450 InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-18 -C16450 InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16452 SMILE O=NN1CCCC1c1cccnc1 C9H11N3O 0 Marvin 26.1 7 2026-09-18 -C16452 InChI InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 C9H11N3O 0 Marvin 26.1 7 2026-09-18 -C16452 InChIKey XKABJYQDMJTNGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16453 SMILE CN(CCCC(=O)c1cccnc1)N=O C10H13N3O2 0 Marvin 26.1 7 2026-09-18 -C16453 InChI InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 C10H13N3O2 0 Marvin 26.1 7 2026-09-18 -C16453 InChIKey FLAQQSHRLBFIEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16454 SMILE [Rn] Rn 0 Marvin 26.1 7 2026-09-18 -C16454 InChI InChI=1S/Rn Rn 0 Marvin 26.1 7 2026-09-18 -C16454 InChIKey SYUHGPGVQRZVTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16455 SMILE [224Ra] Ra 0 Marvin 26.1 7 2026-09-18 -C16455 InChI InChI=1S/Ra.2H/i1-2;; Ra 0 Marvin 26.1 7 2026-09-18 -C16455 InChIKey DQXWBJUMYKQGMA-XFAAJJICSA-N Marvin 26.1 7 2026-09-18 -C16456 SMILE [Ra] Ra 0 Marvin 26.1 7 2026-09-18 -C16456 InChI InChI=1S/Ra.2H Ra 0 Marvin 26.1 7 2026-09-18 -C16456 InChIKey DQXWBJUMYKQGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16457 SMILE [228Ra] Ra 0 Marvin 26.1 7 2026-09-18 -C16457 InChI InChI=1S/Ra.2H/i1+2;; Ra 0 Marvin 26.1 7 2026-09-18 -C16457 InChIKey DQXWBJUMYKQGMA-AEAMRFAVSA-N Marvin 26.1 7 2026-09-18 -C16460 SMILE [Be] Be 0 Marvin 26.1 7 2026-09-18 -C16460 InChI InChI=1S/Be.2H Be 0 Marvin 26.1 7 2026-09-18 -C16460 InChIKey RWASOQSEFLDYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16461 SMILE CC(C)=CCC\C(C)=C\C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C16461 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ C10H15O2 -1 Marvin 26.1 7 2026-09-18 -C16461 InChIKey ZHYZQXUYZJNEHD-VQHVLOKHSA-M Marvin 26.1 7 2026-09-18 -C16462 SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 -C16462 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 -C16462 InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16463 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 -C16463 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-18 -C16463 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-18 -C16464 SMILE CC(CCC=C(C)C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16464 InChI InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16464 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 -C16465 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16465 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16465 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 -C16466 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16466 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16466 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -C16468 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16468 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16468 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-18 -C16469 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16469 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16469 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 -C16470 SMILE CC(C)=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16470 InChI InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16470 InChIKey BEYYLHUMFMWPLH-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -C16471 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16471 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C16471 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -C16472 SMILE Oc1cccc(F)c1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 -C16472 InChI InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 -C16472 InChIKey DXOSJQLIRGXWCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16473 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 -C16473 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 -C16473 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16474 SMILE [O-]C(=O)\C=C/C(/F)=C\C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-18 -C16474 InChI InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H3FO4 -2 Marvin 26.1 7 2026-09-18 -C16474 InChIKey OZSAECPLLVFZIE-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 -C16475 SMILE [O-]C(=O)\C=C/C=C(/F)C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-18 -C16475 InChI 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COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1O[C@]1(C)CO C16H26O4 0 Marvin 26.1 7 2026-09-18 -C16508 InChI InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1 C16H26O4 0 Marvin 26.1 7 2026-09-18 -C16508 InChIKey SQVPMPJSJJNPOS-TWAVMNLWSA-N Marvin 26.1 7 2026-09-18 -C16509 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-18 -C16509 InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 -C16509 InChIKey AJPPBYXIXOLGAV-QHKDMNIJSA-N Marvin 26.1 7 2026-09-18 -C16511 SMILE [NH3+][C@@H](CCS([O-])(=O)=O)C([O-])=O C4H8NO5S -1 Marvin 26.1 7 2026-09-18 -C16511 InChI InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1 C4H8NO5S -1 Marvin 26.1 7 2026-09-18 -C16511 InChIKey VBOQYPQEPHKASR-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C16512 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-18 -C16512 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-18 -C16512 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -C16513 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 -C16513 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -C16516 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 -C16516 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 -C16516 InChIKey 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InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 -C16519 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-18 -C16520 SMILE CCCCCC\C=C/CCCCCCCC(=O)S[*] C16H29OS 0 Marvin 26.1 7 2026-09-18 -C16521 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-18 -C16521 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-18 -C16521 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16522 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 -C16522 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 -C16522 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -C16523 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 -C16523 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 -C16523 InChIKey YNAFMBLTFSPCAE-ZPROQBANSA-O Marvin 26.1 7 2026-09-18 -C16524 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -C16524 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32?,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -C16524 InChIKey DLACRDONFBNRSP-UHTFTNQHSA-O Marvin 26.1 7 2026-09-18 -C16525 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 -C16525 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 -C16525 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -C16526 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 -C16526 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-18 -C16526 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -C16527 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 -C16527 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 -C16527 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -C16528 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16528 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16528 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -C16529 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16529 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16529 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 -C16530 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16530 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16530 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 -C16531 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16531 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16531 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 -C16532 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16532 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -C16532 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 -C16533 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-18 -C16533 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-18 -C16533 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -C16534 SMILE CC\C=C\C\C=C\C\C=C\CCCCCCCCCCCC([O-])=O C22H37O2 -1 Marvin 26.1 7 2026-09-18 -C16534 InChI InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3+,7-6+,10-9+ C22H37O2 -1 Marvin 26.1 7 2026-09-18 -C16534 InChIKey WBBQTNCISCKUMU-IUQGRGSQSA-M Marvin 26.1 7 2026-09-18 -C16535 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -C16535 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -C16535 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16536 SMILE CCCCCCC\C=C\CCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 -C16536 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/p-1/b9-8+ C17H31O2 -1 Marvin 26.1 7 2026-09-18 -C16536 InChIKey QSBYPNXLFMSGKH-CMDGGOBGSA-M Marvin 26.1 7 2026-09-18 -C16537 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 -C16537 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 -C16537 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16538 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -C16538 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -C16538 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 -C16540 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 -C16540 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31+;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-18 -C16540 InChIKey XSCIIJKYKQTGAH-YYYKKKMMSA-M Marvin 26.1 7 2026-09-18 -C16541 SMILE [Mg++].CCC1=C2C=C3N=C4\C([C@@H](C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 -C16541 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31+;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-18 -C16541 InChIKey QPDWBRHRBKXUNS-IEEIVXFASA-M Marvin 26.1 7 2026-09-18 -C16542 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH2+]CCCCC([O-])=O)cc12 C33H38N4O8 0 Marvin 26.1 7 2026-09-18 -C16542 InChI InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 C33H38N4O8 0 Marvin 26.1 7 2026-09-18 -C16542 InChIKey BSVVZICJFYZDJJ-XIFFEERXSA-N Marvin 26.1 7 2026-09-18 -C16543 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC([NH3+])CC3)cc12 C28H31N4O6 1 Marvin 26.1 7 2026-09-18 -C16543 InChI InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/p+1/t28-/m0/s1 C28H31N4O6 1 Marvin 26.1 7 2026-09-18 -C16543 InChIKey APWFTHDYKJHNEV-NDEPHWFRSA-O Marvin 26.1 7 2026-09-18 -C16544 SMILE CC(O)C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)\c1ccccc1 C26H30NO2 1 Marvin 26.1 7 2026-09-18 -C16544 InChI InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25- C26H30NO2 1 Marvin 26.1 7 2026-09-18 -C16544 InChIKey BPHFBQJMFWCHGH-QPLCGJKRSA-O Marvin 26.1 7 2026-09-18 -C16545 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1 C26H29NO2 0 Marvin 26.1 7 2026-09-18 -C16545 InChI InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- C26H29NO2 0 Marvin 26.1 7 2026-09-18 -C16545 InChIKey YAASNACECBQAFW-QPLCGJKRSA-N Marvin 26.1 7 2026-09-18 -C16546 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO 1 Marvin 26.1 7 2026-09-18 -C16546 InChI InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/p+1/b25-24- C25H28NO 1 Marvin 26.1 7 2026-09-18 -C16546 InChIKey NYDCDZSEEAUOHN-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 -C16547 SMILE CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-18 -C16547 InChI InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-18 -C16547 InChIKey MHJBZVSGOZTKRH-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 -C16548 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 C24H26NO 1 Marvin 26.1 7 2026-09-18 -C16548 InChI InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23- C24H26NO 1 Marvin 26.1 7 2026-09-18 -C16548 InChIKey MCJKBWHDNUSJLW-VHXPQNKSSA-O Marvin 26.1 7 2026-09-18 -C16549 SMILE C[NH2+]CCOc1ccc(cc1)C(=C(\C(C)O)c1ccccc1)\c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-18 -C16549 InChI InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-18 -C16549 InChIKey GREXPZNIZPCGIV-IZHYLOQSSA-O Marvin 26.1 7 2026-09-18 -C16550 SMILE ClCCNP1(=O)NCCCO1 C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 -C16550 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 -C16550 InChIKey DZKGMGPLDJOVCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16551 SMILE NP(=O)(OCCCO)N(CCCl)CCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16551 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16551 InChIKey BZGFIGVSVQRQBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16552 SMILE ClCC[NH2+]CCCl C4H10Cl2N 1 Marvin 26.1 7 2026-09-18 -C16552 InChI InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1 C4H10Cl2N 1 Marvin 26.1 7 2026-09-18 -C16552 InChIKey TXFLGZOGNOOEFZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16553 SMILE OC1CCOP(=O)(NCCCl)N1CCCl C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16553 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16553 InChIKey JHUJMHKRHQPBRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16554 SMILE ClCCNP1(=O)OCCC(=O)N1CCCl C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16554 InChI InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13) C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16554 InChIKey PEZLCTIXHCOEOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16555 SMILE NP1(=O)OCCCN1CCCl C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 -C16555 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-18 -C16555 InChIKey ROGLJLJCDSTWBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16556 SMILE ClCCNP(=O)(NCCCl)OCCC=O C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16556 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16556 InChIKey IPTJZZUYNOWWHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16557 SMILE [O-]C(=O)CCOP(=O)(NCCCl)NCCCl C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-18 -C16557 InChI InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)/p-1 C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-18 -C16557 InChIKey DNDBVHDNSYHKLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16558 SMILE OCCCOP(=O)(NCCCl)NCCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16558 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-18 -C16558 InChIKey JOAQXFLTMDRBOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16559 SMILE [O-]P(=O)(NCCCl)NCCCl C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-18 -C16559 InChI InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/p-1 C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-18 -C16559 InChIKey BKCJZNIZRWYHBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16560 SMILE CC[NH+](CC)CC([O-])=[NH+]c1c(C)ccc(O)c1C C14H23N2O2 1 Marvin 26.1 7 2026-09-18 -C16560 InChI InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)/p+1 C14H23N2O2 1 Marvin 26.1 7 2026-09-18 -C16560 InChIKey PMGUCIDDSCRAMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16561 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)cccc1C C12H19N2O 1 Marvin 26.1 7 2026-09-18 -C16561 InChI InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-18 -C16561 InChIKey WRMRXPASUROZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16562 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C20H41N7O5S 0 Marvin 26.1 7 2026-09-18 -C16562 InChI InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t15-,16-/m0/s1 C20H41N7O5S 0 Marvin 26.1 7 2026-09-18 -C16562 InChIKey JMWFFJATYDQZCI-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 -C16563 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-18 -C16563 InChI InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-18 -C16563 InChIKey DTLYCKOAJLQYOS-CMOCDZPBSA-J Marvin 26.1 7 2026-09-18 -C16564 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C1[O-])C([O-])=O C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-18 -C16564 InChI InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-18 -C16564 InChIKey DPWWQTWIXQZMCE-CMOCDZPBSA-J Marvin 26.1 7 2026-09-18 -C16565 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 -C16565 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 -C16565 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C16566 SMILE [NH3+]CCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C18H35N6O5S -1 Marvin 26.1 7 2026-09-18 -C16566 InChI InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/p-1/t13-,14-/m0/s1 C18H35N6O5S -1 Marvin 26.1 7 2026-09-18 -C16566 InChIKey OPWUFXYXNVOKQD-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -C16567 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C16567 InChI InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C16567 InChIKey XMVRDWGUVWNOBX-MUGJNUQGSA-I Marvin 26.1 7 2026-09-18 -C16568 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCCN=C([O-])CN=C1[O-])C([O-])=O C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C16568 InChI InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -C16568 InChIKey RNFGJWAPSRFYAS-MUGJNUQGSA-I Marvin 26.1 7 2026-09-18 -C16569 SMILE Cc1cccc(C)c1[NH+]=C([O-])C[NH3+] C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C16569 InChI InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C16569 InChIKey IXYVBZOSGGJWCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16570 SMILE Cc1cc(O)cc(C)c1N C8H11NO 0 Marvin 26.1 7 2026-09-18 -C16570 InChI InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 -C16570 InChIKey GCWYXRHXGLFVFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16571 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C16571 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -C16571 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16572 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)ccc(O)c1C C12H19N2O2 1 Marvin 26.1 7 2026-09-18 -C16572 InChI InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)/p+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-18 -C16572 InChIKey YITCMQBVWIHTTA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16573 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)ccc(O)c1C C17H27N2O2 1 Marvin 26.1 7 2026-09-18 -C16573 InChI InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-18 -C16573 InChIKey IXOVDWXTIIYVOJ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -C16574 SMILE CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C C17H27N2O2 1 Marvin 26.1 7 2026-09-18 -C16574 InChI InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/p+1/t15-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-18 -C16574 InChIKey BWDXZCNWLNJBBI-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -C16575 SMILE Cc1cccc(C)c1[NH+]=C([O-])[C@@H]1CCCC[NH2+]1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 -C16575 InChI InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/t12-/m0/s1 C14H21N2O 1 Marvin 26.1 7 2026-09-18 -C16575 InChIKey SILRCGDPZGQJOQ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -C16576 SMILE COc1ccc2C[C@H]3[NH2+]CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C16576 InChI InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/p+1/t10-,11+,12-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -C16576 InChIKey HKOIXWVRNLGFOR-KOFBORESSA-O Marvin 26.1 7 2026-09-18 -C16577 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C24H29NO9 0 Marvin 26.1 7 2026-09-18 -C16577 InChI InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1 C24H29NO9 0 Marvin 26.1 7 2026-09-18 -C16577 InChIKey CRWVOYRJXPDBPM-HSCJLHHPSA-N Marvin 26.1 7 2026-09-18 -C16578 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)ccc5O C23H27NO9 0 Marvin 26.1 7 2026-09-18 -C16578 InChI InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 C23H27NO9 0 Marvin 26.1 7 2026-09-18 -C16578 InChIKey GNJCUHZOSOYIEC-GAROZEBRSA-N Marvin 26.1 7 2026-09-18 -C16579 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -C16579 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 -C16579 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 -C16581 SMILE O[C@@H]1C(O)C([*])OC(=O)[C@H]1O C5H7O5 0 Marvin 26.1 7 2026-09-18 -C16582 SMILE OC(COC([O-])=N)(COC([O-])=N)c1ccccc1 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C16582 InChI InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C16582 InChIKey VTXNIAJKDLEHGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16583 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 -C16583 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 -C16583 InChIKey LOUWLTSPEXZLSA-MRVPVSSYSA-K Marvin 26.1 7 2026-09-18 -C16584 SMILE Oc1ccc(cc1)C(COC([O-])=N)COC([O-])=N C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C16584 InChI InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-18 -C16584 InChIKey PXBZEVLDFAKFLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16586 SMILE OCC(COC([O-])=N)c1ccccc1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 -C16586 InChI InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 -C16586 InChIKey JQVQIZWJBLGVRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16587 SMILE [O-]C(=N)OCC(C=O)c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C16587 InChI InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C16587 InChIKey XUCMSYZLYLONTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16588 SMILE [O-]C(=O)CCCCC(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C16588 InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C16588 InChIKey HABHUTWTLGRDDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16589 SMILE [O-]C(=O)CCCCCC(=O)C([O-])=O C8H10O5 -2 Marvin 26.1 7 2026-09-18 -C16589 InChI InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2 C8H10O5 -2 Marvin 26.1 7 2026-09-18 -C16589 InChIKey HAGOOZVJLSSXGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16590 SMILE [O-]C(=O)CCCCCC=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 -C16590 InChI InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1 C7H11O3 -1 Marvin 26.1 7 2026-09-18 -C16590 InChIKey OOFMTFUTWFAVGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16591 SMILE [O-]C(=N)OCC(C([O-])=O)c1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -C16591 InChI InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -C16591 InChIKey AYRIVCKWIAUVOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16592 SMILE C=C(C=O)c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-18 -C16592 InChI InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2 C9H8O 0 Marvin 26.1 7 2026-09-18 -C16592 InChIKey ZFBRJUBOJXNIQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16593 SMILE [O-]C(=O)CCCCCCS C7H13O2S -1 Marvin 26.1 7 2026-09-18 -C16593 InChI InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1 C7H13O2S -1 Marvin 26.1 7 2026-09-18 -C16593 InChIKey AZJTUYPIWZAMTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16594 SMILE C[C@@H](O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H19NO4S -2 Marvin 26.1 7 2026-09-18 -C16594 InChI InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/p-2/t8-,10+/m1/s1 C11H19NO4S -2 Marvin 26.1 7 2026-09-18 -C16594 InChIKey MZUIODFZFFPDDR-SCZZXKLOSA-L Marvin 26.1 7 2026-09-18 -C16595 SMILE OC1N=C([O-])OCC1c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C16595 InChI InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-18 -C16595 InChIKey XZZMJRBYVRSAOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16596 SMILE OC1=NC(=O)OCC1c1ccccc1 C10H9NO3 0 Marvin 26.1 7 2026-09-18 -C16596 InChI InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) C10H9NO3 0 Marvin 26.1 7 2026-09-18 -C16596 InChIKey YPIQXPKZXKWWSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16597 SMILE O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 -C16597 InChI InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 -C16597 InChIKey KVEBLTAWTCBJNF-UJURSFKZSA-K Marvin 26.1 7 2026-09-18 -C16598 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 -C16598 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 -C16598 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-18 -C16600 SMILE O[C@H]([C@H](CCCCC([O-])=O)C([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 -C16600 InChI InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/t5-,7+/m0/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 -C16600 InChIKey NLOCBSDWTSPKMJ-CAHLUQPWSA-K Marvin 26.1 7 2026-09-18 -C16601 SMILE Oc1ccc2N(C([O-])=[NH2+])c3ccccc3C=Cc2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16601 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16601 InChIKey VPZIYMMSJFWLSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16602 SMILE Oc1ccc2C=Cc3ccccc3N(C([O-])=[NH2+])c2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16602 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-18 -C16602 InChIKey QQCFBZCATDIWTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16603 SMILE Oc1cc2C=Cc3ccccc3N(C([O-])=[NH2+])c2cc1O C15H12N2O3 0 Marvin 26.1 7 2026-09-18 -C16603 InChI InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) C15H12N2O3 0 Marvin 26.1 7 2026-09-18 -C16603 InChIKey YITIUNLDWDJVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16604 SMILE Oc1ccc2Nc3ccccc3C=Cc2c1 C14H11NO 0 Marvin 26.1 7 2026-09-18 -C16604 InChI InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H C14H11NO 0 Marvin 26.1 7 2026-09-18 -C16604 InChIKey FKCUOSGTQJAUQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16605 SMILE O=C1C=CC2=Nc3ccccc3C=CC2=C1 C14H9NO 0 Marvin 26.1 7 2026-09-18 -C16605 InChI InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H C14H9NO 0 Marvin 26.1 7 2026-09-18 -C16605 InChIKey CVKDTTCYQAJIAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16606 SMILE [O-]C(=[NH2+])N1C2=CC(=O)C(=O)C=C2C=Cc2ccccc12 C15H10N2O3 0 Marvin 26.1 7 2026-09-18 -C16606 InChI InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20) C15H10N2O3 0 Marvin 26.1 7 2026-09-18 -C16606 InChIKey GONNJNYLBPEEPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16607 SMILE C[N+](C)([O-])CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H21FN2O2 0 Marvin 26.1 7 2026-09-18 -C16607 InChI InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 C20H21FN2O2 0 Marvin 26.1 7 2026-09-18 -C16607 InChIKey DIOGFDCEWUUSBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16608 SMILE C[NH2+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H20FN2O 1 Marvin 26.1 7 2026-09-18 -C16608 InChI InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/p+1 C19H20FN2O 1 Marvin 26.1 7 2026-09-18 -C16608 InChIKey PTJADDMMFYXMMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16609 SMILE [NH3+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H18FN2O 1 Marvin 26.1 7 2026-09-18 -C16609 InChI InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/p+1 C18H18FN2O 1 Marvin 26.1 7 2026-09-18 -C16609 InChIKey RKUKMUWCRLRPEJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16610 SMILE [O-]C(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-18 -C16610 InChI InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-18 -C16610 InChIKey JSYNRZJODZWUKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16611 SMILE OCCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H18FNO2 0 Marvin 26.1 7 2026-09-18 -C16611 InChI InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2 C19H18FNO2 0 Marvin 26.1 7 2026-09-18 -C16611 InChIKey PWOQCUKWOSNQHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16612 SMILE Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N C18H14FNO2 0 Marvin 26.1 7 2026-09-18 -C16612 InChI InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2 C18H14FNO2 0 Marvin 26.1 7 2026-09-18 -C16612 InChIKey BBYAFETUIKMLSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16613 SMILE Oc1nc2[nH]c([O-])nc2c([S-])[nH+]1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-18 -C16613 InChI InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-18 -C16613 InChIKey SXHQUGJSTGOXMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16614 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 -C16614 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 -C16614 InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16615 SMILE CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H13N4O7PS -2 Marvin 26.1 7 2026-09-18 -C16615 InChI InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1 C11H13N4O7PS -2 Marvin 26.1 7 2026-09-18 -C16615 InChIKey BMYFUCYXRGTQQL-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 -C16616 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-18 -C16616 InChI InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-18 -C16616 InChIKey MHJZYMCYLFGDRD-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -C16617 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-18 -C16617 InChI InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-18 -C16617 InChIKey GQNRDWAOABGWGP-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -C16618 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c([S-])[nH+]c(O)nc12 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-18 -C16618 InChI InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-18 -C16618 InChIKey WMRIOGFRJLQENF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -C16619 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[CH-]OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[S-] C10H11N5O7PS -3 Marvin 26.1 7 2026-09-18 -C16619 InChI InChI=1S/C10H12N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h1-3,5-6,9,16-17H,(H4-,11,13,14,18,19,20,24)/q-2/p-1/t3-,5-,6-,9-/m1/s1 C10H11N5O7PS -3 Marvin 26.1 7 2026-09-18 -C16619 InChIKey PZXNBWCTFADBGL-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -C16620 SMILE CSC1=NC(=[NH2+])[N-]c2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7PS -2 Marvin 26.1 7 2026-09-18 -C16620 InChI InChI=1S/C11H15N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H3-,12,14,15,19,20,21)/q-1/p-1/t4-,6-,7-,10-/m1/s1 C11H14N5O7PS -2 Marvin 26.1 7 2026-09-18 -C16620 InChIKey FIKVZJGSYFMWCP-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -C16621 SMILE Cn1cnc(c1)[N+]([O-])=O C4H5N3O2 0 Marvin 26.1 7 2026-09-18 -C16621 InChI InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 C4H5N3O2 0 Marvin 26.1 7 2026-09-18 -C16621 InChIKey HSCOLDQJZRZQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16622 SMILE CC(O)=NN=C(C)[O-] C4H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C16622 InChI InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)/p-1 C4H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C16622 InChIKey ZLHNYIHIHQEHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16623 SMILE [O-]C(=O)CNC(=O)c1ccncc1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C16623 InChI InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-18 -C16623 InChIKey HKCLSDCBERVTCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16624 SMILE C\C(=N/NC(=O)c1ccncc1)C([O-])=O C9H8N3O3 -1 Marvin 26.1 7 2026-09-18 -C16624 InChI InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/b11-6+ C9H8N3O3 -1 Marvin 26.1 7 2026-09-18 -C16624 InChIKey ZGGPNDKKJIWQJU-IZZDOVSWSA-M Marvin 26.1 7 2026-09-18 -C16625 SMILE [O-]C(=O)CC\C(=N/NC(=O)c1ccncc1)C([O-])=O C11H9N3O5 -2 Marvin 26.1 7 2026-09-18 -C16625 InChI InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8+ C11H9N3O5 -2 Marvin 26.1 7 2026-09-18 -C16625 InChIKey CCBSJXHUMYNUKH-MDWZMJQESA-L Marvin 26.1 7 2026-09-18 -C16626 SMILE CCCS(=O)(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O4S 0 Marvin 26.1 7 2026-09-18 -C16626 InChI InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O4S 0 Marvin 26.1 7 2026-09-18 -C16626 InChIKey CLSJYOLYMZNKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16627 SMILE CCCS(=O)(=O)c1ccc2NC(=[NH2+])Nc2c1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-18 -C16627 InChI InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)/p+1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-18 -C16627 InChIKey WTPBIYSMFKUQKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16628 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CC(C)O C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 -C16628 InChI InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 -C16628 InChIKey HXRHOFREEVMBGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16629 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CCCO C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 -C16629 InChI InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-18 -C16629 InChIKey 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InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 -C16633 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-18 -C16634 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 -C16634 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-18 -C16634 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 -C16635 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1[O-] C9H11FN3O4 -1 Marvin 26.1 7 2026-09-18 -C16635 InChI InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/p-1/t3-,5-,6-,8-/m1/s1 C9H11FN3O4 -1 Marvin 26.1 7 2026-09-18 -C16635 InChIKey YSNABXSEHNLERR-ZIYNGMLESA-M Marvin 26.1 7 2026-09-18 -C16637 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -C16637 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -C16637 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 -C16639 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C16639 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C16639 InChIKey HMFHBZSHGGEWLO-TXICZTDVSA-N Marvin 26.1 7 2026-09-18 -C16640 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-18 -C16640 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-18 -C16640 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C16641 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39N4O6 1 Marvin 26.1 7 2026-09-18 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2026-09-18 -C16647 InChI InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 -C16647 InChIKey SGXDXUYKISDCAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16648 SMILE CCCC(CC=C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16648 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1 C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16648 InChIKey UMYDNZXEHYSVFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16649 SMILE CCCC(CC(C)O)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16649 InChI InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16649 InChIKey OASKNPCLIHUTTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16650 SMILE CCCC(CCCO)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16650 InChI InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16650 InChIKey ZIWBCJXKYKOLJK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16651 SMILE CCCC(C(O)CC)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16651 InChI InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-18 -C16651 InChIKey LLPFTSMZBSRZDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16652 SMILE CCCC(C([O-])=O)C(=O)CC C8H13O3 -1 Marvin 26.1 7 2026-09-18 -C16652 InChI InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-18 -C16652 InChIKey PPYHXKUZTSZTQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16653 SMILE CCC\C(=C/CC)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16653 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5+ C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16653 InChIKey ZKNJEOBYOLUGKJ-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 -C16654 SMILE CCCC(\C=C/C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16654 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3- C8H13O2 -1 Marvin 26.1 7 2026-09-18 -C16654 InChIKey WTMAHJABDOHPDJ-HYXAFXHYSA-M Marvin 26.1 7 2026-09-18 -C16655 SMILE CCCC(CC(C)=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-18 -C16655 InChI InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-18 -C16655 InChIKey HJRMYVTYHORJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16656 SMILE CCC\C(=C/C=C)C([O-])=O C8H11O2 -1 Marvin 26.1 7 2026-09-18 -C16656 InChI InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5+ C8H11O2 -1 Marvin 26.1 7 2026-09-18 -C16656 InChIKey UUILWXIBBZVJDU-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 -C16657 SMILE CCCC(CC([O-])=O)C([O-])=O C7H10O4 -2 Marvin 26.1 7 2026-09-18 -C16657 InChI InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O4 -2 Marvin 26.1 7 2026-09-18 -C16657 InChIKey QLTZBYGZXPKHLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C16658 SMILE CCCC(CCC([O-])=O)C([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-18 -C16658 InChI 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InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-18 -C16661 InChIKey VWCUGCYZZGRKEE-UWJYYQICSA-O Marvin 26.1 7 2026-09-18 -C16662 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1 C21H28NO2 1 Marvin 26.1 7 2026-09-18 -C16662 InChI InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/p+1/t16-,20-/m0/s1 C21H28NO2 1 Marvin 26.1 7 2026-09-18 -C16662 InChIKey FYQILXMAOLDNOY-JXFKEZNVSA-O Marvin 26.1 7 2026-09-18 -C16665 SMILE CCC(C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 -C16665 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 -C16665 InChIKey XKLJLHAPJBUBNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16666 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-18 -C16666 InChI 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InChI=1S/C16H20N2O5S/c1-16(2)12(15(22)23)18-13(24-16)11(14(20)21)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-13,18H,8H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/p-2/t11-,12-,13+/m0/s1 C16H18N2O5S -2 Marvin 26.1 7 2026-09-18 -C16672 InChIKey HCYWNSXLUZRKJX-RWMBFGLXSA-L Marvin 26.1 7 2026-09-18 -C16673 SMILE [NH3+]C(CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -C16673 InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -C16673 InChIKey AEFLONBTGZFSGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16674 SMILE [O-]C=NC(CCC([O-])=O)C([O-])=N C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 -C16674 InChI InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-3 C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 -C16674 InChIKey WLTXUKAQFBTJKS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C16675 SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -C16675 InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -C16675 InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C16676 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(N[*])[nH+]cnc12 C11H15N5O5 1 Marvin 26.1 7 2026-09-18 -C16677 SMILE C\C(\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O3 -1 Marvin 26.1 7 2026-09-18 -C16677 InChI InChI=1S/C20H28O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13,18,21H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H27O3 -1 Marvin 26.1 7 2026-09-18 -C16677 InChIKey KGUMXGDKXYTTEY-FRCNGJHJSA-M Marvin 26.1 7 2026-09-18 -C16678 SMILE C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H25O3 -1 Marvin 26.1 7 2026-09-18 -C16678 InChI InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/p-1/b8-6+,10-9+,14-7+,15-13+ C20H25O3 -1 Marvin 26.1 7 2026-09-18 -C16678 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OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C16688 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C16688 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-18 -C16690 SMILE [NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)N[*])C([O-])=O)C([O-])=O C10H15N3O6 -1 Marvin 26.1 7 2026-09-18 -C16692 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[NH2+][C@@H](CCC([O-])=N)C([O-])=O C11H21N2O8 -1 Marvin 26.1 7 2026-09-18 -C16692 InChI InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/p-1/t5-,6+,7+,9+,10+/m0/s1 C11H21N2O8 -1 Marvin 26.1 7 2026-09-18 -C16692 InChIKey VPRLICVDSGMIKO-SZWOQXJISA-M Marvin 26.1 7 2026-09-18 -C16694 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 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InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -C16699 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 -C16700 SMILE Oc1ccc(C=O)cc1O C7H6O3 0 Marvin 26.1 7 2026-09-18 -C16700 InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-18 -C16700 InChIKey IBGBGRVKPALMCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16701 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -C16701 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -C16701 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16702 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C16702 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -C16702 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16703 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C16703 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -C16703 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 -C16704 SMILE COc1cc2CC[NH2+]C(C)c2c(O)c1OC C12H18NO3 1 Marvin 26.1 7 2026-09-18 -C16704 InChI InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/p+1 C12H18NO3 1 Marvin 26.1 7 2026-09-18 -C16704 InChIKey PRNZAMQMBOFSJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16705 SMILE COc1cc2CC[NH2+]C(C)c2c(OC)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-18 -C16705 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3/p+1 C13H20NO3 1 Marvin 26.1 7 2026-09-18 -C16705 InChIKey VMFUYWSNWQYUTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16706 SMILE Oc1ccc(CCC=O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C16706 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2 C9H10O2 0 Marvin 26.1 7 2026-09-18 -C16706 InChIKey REEQXZCFSBLNDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C16707 SMILE COc1cc2CC[NH+](C)[C@@H](CCc3cc(O)c(OC)c(OC)c3)c2cc1O C21H28NO5 1 Marvin 26.1 7 2026-09-18 -C16707 InChI InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1 C21H28NO5 1 Marvin 26.1 7 2026-09-18 -C16707 InChIKey GZUNPCNPOLOTLX-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -C16708 SMILE COC1=C[C@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 -C16708 InChI 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InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3/p+1 C22H28NO5 1 Marvin 26.1 7 2026-09-18 -C16714 InChIKey SXGHNTVPXYHQSN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C16715 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -C16715 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -C16715 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16716 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -C16716 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -C16716 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C16717 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 -C16717 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(34-22)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)33-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,27H,5,7,9-10,12H2,1-4H3,(H,29,30)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 -C16717 InChIKey HFNBWQLGRFZSQW-MSGMIQHVSA-M Marvin 26.1 7 2026-09-18 -C16718 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H31O9 -1 Marvin 26.1 7 2026-09-18 -C16718 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-18 -C16718 InChIKey JQTDUZWQZNXSOU-MSGMIQHVSA-M Marvin 26.1 7 2026-09-18 -C16719 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -C16719 InChI 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InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-18 -C16723 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-18 -C16724 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-18 -C16724 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-18 -C16724 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-18 -C16725 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-18 -C16725 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-18 -C16725 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-18 -C16726 SMILE C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12 C19H20N2O 0 Marvin 26.1 7 2026-09-18 -C16726 InChI InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18+/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 -C16726 InChIKey AEFOLTVWSRMXMW-IXRXBBNISA-N Marvin 26.1 7 2026-09-18 -C16727 SMILE OCCc1c([nH]c2ccccc12)[C@@H]1CC2CC[NH+]1C[C@@H]2C=C C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C16727 InChI InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13?,14?,18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-18 -C16727 InChIKey YAUKSCGKZYUZRH-JRSKDTKFSA-O Marvin 26.1 7 2026-09-18 -C16728 SMILE COc1ccc2nccc(C(=O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 C20H22N2O2 0 Marvin 26.1 7 2026-09-18 -C16728 InChI InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13?,14?,19-/m1/s1 C20H22N2O2 0 Marvin 26.1 7 2026-09-18 -C16728 InChIKey SRFCUPVBYYAMIL-SVGDTCPJSA-N Marvin 26.1 7 2026-09-18 -C16729 SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H10I4N2O4 0 Marvin 26.1 7 2026-09-18 -C16730 SMILE Oc1ccc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H11I3N2O4 0 Marvin 26.1 7 2026-09-18 -C16731 SMILE Oc1c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H8I2N2O3 0 Marvin 26.1 7 2026-09-18 -C16732 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H9IN2O3 0 Marvin 26.1 7 2026-09-18 -C16733 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3 0 Marvin 26.1 7 2026-09-18 -C16734 SMILE [*]NC(=O)C(=C)NC([*])=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -C16735 SMILE C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C16735 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/p+1/t13-,14-,18-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-18 -C16735 InChIKey SERYQFDKEYVUFP-DEYYWGMASA-O Marvin 26.1 7 2026-09-18 -C16736 SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -C16737 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C16737 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -C16737 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 -C16738 SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 -C16740 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -C16741 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -C16741 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -C16741 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 -C16742 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -C16742 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -C16742 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 -C16743 SMILE [NH3+]C[C@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -C16743 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -C16743 InChIKey WLPXLNNUXMDSPG-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -C16744 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -C16744 InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/p-1/t5-,6-,7+,9-/m1/s1 C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -C16744 InChIKey DWRXFEITVBNRMK-JAGXHNFQSA-M Marvin 26.1 7 2026-09-18 -C16745 SMILE OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 -C16745 InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7+,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 -C16745 InChIKey DRTQHJPVMGBUCF-CCXZUQQUSA-M Marvin 26.1 7 2026-09-18 -C16746 SMILE C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC([O-])=N)[C@@H](C)\C=C/C=C C33H54NO8 -1 Marvin 26.1 7 2026-09-18 -C16746 InChI InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/p-1/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1 C33H54NO8 -1 Marvin 26.1 7 2026-09-18 -C16746 InChIKey AADVCYNFEREWOS-OBRABYBLSA-M Marvin 26.1 7 2026-09-18 -C16747 SMILE NC(=[NH2+])NCCCC[C@H](O)CC([O-])=N[C@@H](O)C([O-])=NCCCC[NH2+]CCC[NH3+] C17H38N7O4 1 Marvin 26.1 7 2026-09-18 -C16747 InChI InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/p+1/t13-,16-/m0/s1 C17H38N7O4 1 Marvin 26.1 7 2026-09-18 -C16747 InChIKey GDVNLLJNADMLLR-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 -C16748 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-18 -C16748 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-18 -C16748 InChIKey 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C[C@H]1C[C@@]2(C[C@H](C)[C@@H]3O[C@@]4(C[C@H]5O[C@H]6[C@H](C)[C@H]7OC(=O)C[C@H]8CC[C@@H]9O[C@H]%10[C@H]%11O[C@@]%12(C[C@@H]%11O[C@H]%10[C@@H](O%12)[C@H]9O8)CC[C@H]8CC(=C)[C@H](CC[C@H]9C[C@@H](C)C(=C)[C@@H](C[C@@H]7O[C@H]6C[C@H]5O4)O9)O8)C[C@@H]3O2)O[C@H]2C[C@H](O[C@@H]12)[C@@H](O)C[C@@H](O)CO C60H86O19 0 Marvin 26.1 7 2026-09-18 -C16791 InChI InChI=1S/C60H86O19/c1-26-13-33-7-9-37-27(2)14-35(65-37)11-12-58-23-46-54(78-58)55-56(72-46)57(79-58)53-38(69-55)10-8-34(67-53)16-48(64)73-52-31(6)51-43(68-42(52)17-39(66-33)30(26)5)19-41-45(71-51)22-60(74-41)24-47-50(77-60)29(4)21-59(76-47)20-28(3)49-44(75-59)18-40(70-49)36(63)15-32(62)25-61/h26,28-29,31-47,49-57,61-63H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34?,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,47+,49+,50+,51+,52-,53+,54+,55+,56-,57+,58+,59-,60+/m1/s1 C60H86O19 0 Marvin 26.1 7 2026-09-18 -C16791 InChIKey FXNFULJVOQMBCW-YYCFQLFVSA-N Marvin 26.1 7 2026-09-18 -C16792 SMILE CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C C17H26O3 0 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CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12 C21H34O11 0 Marvin 26.1 7 2026-09-18 -C17068 InChI InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H34O11 0 Marvin 26.1 7 2026-09-18 -C17068 InChIKey LANCLZFYVLANQS-RHMPUOGUSA-N Marvin 26.1 7 2026-09-18 -C17069 SMILE O[C@]12CCC[NH+]3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -C17069 InChI InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/p+1/t11-,12-,14-,15-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-18 -C17069 InChIKey VQYBAEAOOJBSTR-QHSBEEBCSA-O Marvin 26.1 7 2026-09-18 -C17070 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-18 -C17070 InChI InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-18 -C17070 InChIKey KLHSKTMVSOWVLD-WPDRYGPBSA-M Marvin 26.1 7 2026-09-18 -C17071 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C16H22O9 0 Marvin 26.1 7 2026-09-18 -C17071 InChI InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H22O9 0 Marvin 26.1 7 2026-09-18 -C17071 InChIKey VSJGJMKGNMDJCI-ZASXJUAOSA-N Marvin 26.1 7 2026-09-18 -C17072 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 C24H34O5 0 Marvin 26.1 7 2026-09-18 -C17072 InChI InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 C24H34O5 0 Marvin 26.1 7 2026-09-18 -C17072 InChIKey PBSOJKPTQWWJJD-ZBDZJSKLSA-N Marvin 26.1 7 2026-09-18 -C17073 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 -C17073 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -C17073 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17074 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -C17074 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -C17074 InChIKey ZNEIIZNXGCIAAL-GEUMLUQESA-N Marvin 26.1 7 2026-09-18 -C17075 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C39H64O13 0 Marvin 26.1 7 2026-09-18 -C17075 InChI InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 C39H64O13 0 Marvin 26.1 7 2026-09-18 -C17075 InChIKey MMTWXUQMLQGAPC-YXOKLLKRSA-N Marvin 26.1 7 2026-09-18 -C17076 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-18 -C17076 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-18 -C17076 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17077 SMILE COc1cc2CC[NH2+][C@@H]3Cc4ccc(O)cc4-c(c1OC)c23 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -C17077 InChI InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -C17077 InChIKey KUECBJOPWMRHEX-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -C17079 SMILE [NH3+]C(Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 -C17079 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 -C17079 InChIKey HGWOSUKIFQMEIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17080 SMILE [NH3+]C(Cc1cc(Br)c(O)c(Br)c1)C([O-])=O 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2026-09-18 -C17135 InChI InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1 C15H19BrO2 0 Marvin 26.1 7 2026-09-18 -C17135 InChIKey HEDUCRHYGUKWLO-COLVAYQJSA-N Marvin 26.1 7 2026-09-18 -C17136 SMILE Cc1cc(O)c(cc1Br)[C@]1(C)CC[C@@H]2C[C@]12C C15H19BrO 0 Marvin 26.1 7 2026-09-18 -C17136 InChI InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1 C15H19BrO 0 Marvin 26.1 7 2026-09-18 -C17136 InChIKey UGGAHNIITODSKB-ONERCXAPSA-N Marvin 26.1 7 2026-09-18 -C17139 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C17139 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 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InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 -C17160 InChIKey WZKUTASMIUOUPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17161 SMILE COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CN=C([O-])O3)c(Br)c2)C=C1Br C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 -C17161 InChI InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-18 -C17161 InChIKey WKUSHGVKGFQCSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17162 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cnc[nH]2)C=C1Br C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-18 -C17162 InChI InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1 C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-18 -C17162 InChIKey MDUQIEXQKMPARD-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 -C17163 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCC2=CNC(=[NH2+])N2)C=C1Br C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-18 -C17163 InChI InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/p+1/t13-,16+/m0/s1 C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-18 -C17163 InChIKey ZSZRBAQVYFYMTR-XJKSGUPXSA-O Marvin 26.1 7 2026-09-18 -C17166 SMILE Brc1c[nH]c(c1)C(=O)NC[C@@H]1[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]([C@H]1C1=CNC(=[NH2+])N1)C1=CNC(=[NH2+])N1 C22H26Br2N10O2 2 Marvin 26.1 7 2026-09-18 -C17166 InChI InChI=1S/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/p+2/t11-,12-,17-,18-/m1/s1 C22H26Br2N10O2 2 Marvin 26.1 7 2026-09-18 -C17166 InChIKey YPZNLFZLPZWWAD-GWIYSAMLSA-P Marvin 26.1 7 2026-09-18 -C17167 SMILE [NH3+][C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12 C14H17BrN3O2S 1 Marvin 26.1 7 2026-09-18 -C17167 InChI InChI=1S/C14H16BrN3O2S/c15-9-4-11-8(3-12(9)19)7-1-2-18-14(13(7)17-11)10(16)5-21-6-20-18/h3-4,10,14,17,19H,1-2,5-6,16H2/p+1/t10-,14+/m1/s1 C14H17BrN3O2S 1 Marvin 26.1 7 2026-09-18 -C17167 InChIKey XHYJPORPMFTSBP-YGRLFVJLSA-O Marvin 26.1 7 2026-09-18 -C17168 SMILE Brc1ccc2[nH]c3c(nccc3c2c1)C1=NCCC1 C15H12BrN3 0 Marvin 26.1 7 2026-09-18 -C17168 InChI InChI=1S/C15H12BrN3/c16-9-3-4-12-11(8-9)10-5-7-18-15(14(10)19-12)13-2-1-6-17-13/h3-5,7-8,19H,1-2,6H2 C15H12BrN3 0 Marvin 26.1 7 2026-09-18 -C17168 InChIKey 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InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/p-1/t4?,5-,6-,7+,8-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -C17275 InChIKey WMJAKSMGNADDKY-QTCACZPWSA-M Marvin 26.1 7 2026-09-18 -C17276 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -C17276 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -C17276 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -C17277 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C17277 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C17277 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 -C17302 SMILE CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1 C21H25ClO3 0 Marvin 26.1 7 2026-09-18 -C17302 InChI InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3 C21H25ClO3 0 Marvin 26.1 7 2026-09-18 -C17302 InChIKey KIZXRDIROMPMKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17303 SMILE CC(C)(COc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccc1 C20H21NO3S 0 Marvin 26.1 7 2026-09-18 -C17303 InChI InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23) C20H21NO3S 0 Marvin 26.1 7 2026-09-18 -C17303 InChIKey FZKKPKRWTSYXLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17309 SMILE [O-]C(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCCN2CCC[C@H](N2C1=O)C([O-])=O C20H26N3O5 -1 Marvin 26.1 7 2026-09-18 -C17309 InChI InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/t15-,16-,17-/m0/s1 C20H26N3O5 -1 Marvin 26.1 7 2026-09-18 -C17309 InChIKey UVAUYSRYXACKSC-ULQDDVLXSA-M Marvin 26.1 7 2026-09-18 -C17326 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C17326 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8+,9+,11+,12+,13+,14+/m0/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C17326 InChIKey DATWFRMXXZBEPM-SGLIKCFUSA-K Marvin 26.1 7 2026-09-18 -C17327 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C17327 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C17327 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-18 -C17328 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C17328 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -C17328 InChIKey DDWGQQADOIMFOI-QSIMHORSSA-K Marvin 26.1 7 2026-09-18 -C17331 SMILE CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17331 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17331 InChIKey LFFHZNXDGBQZCO-XGEBBOSUSA-N Marvin 26.1 7 2026-09-18 -C17332 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17332 InChI InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17332 InChIKey POUKDTOWHPHYQU-HENOKILYSA-N Marvin 26.1 7 2026-09-18 -C17333 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 -C17333 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 -C17333 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-18 -C17335 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O4 -1 Marvin 26.1 7 2026-09-18 -C17335 InChI InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H43O4 -1 Marvin 26.1 7 2026-09-18 -C17335 InChIKey GYJSAWZGYQXRBS-GRJZKGIBSA-M Marvin 26.1 7 2026-09-18 -C17336 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17336 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17336 InChIKey KVJVJJWIEXCECB-GWUAJDSISA-N Marvin 26.1 7 2026-09-18 -C17337 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O4 -1 Marvin 26.1 7 2026-09-18 -C17337 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 7 2026-09-18 -C17337 InChIKey SATGKQGFUDXGAX-MYWFJNCASA-M Marvin 26.1 7 2026-09-18 -C17339 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17339 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -C17339 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-18 -C17343 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C17343 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C17343 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 -C17345 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17345 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17345 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-18 -C17346 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17346 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17346 InChIKey SBYLHTNKEWSLBA-WKKPLVHGSA-I Marvin 26.1 7 2026-09-18 -C17349 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 -C17349 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 -C17349 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17350 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -C17350 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -C17350 InChIKey CTNZOGJNVIFEBA-TWTPMLPMSA-L Marvin 26.1 7 2026-09-18 -C17351 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -C17351 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -C17351 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 -C17352 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -C17352 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -C17352 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 -C17353 SMILE [NH3+][C@H](CCOc1ccc(cc1)C(=O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H21N3O9 -2 Marvin 26.1 7 2026-09-18 -C17353 InChI InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-/m1/s1 C23H21N3O9 -2 Marvin 26.1 7 2026-09-18 -C17353 InChIKey QJZHIGKJGFPGRN-FGTMMUONSA-L Marvin 26.1 7 2026-09-18 -C17354 SMILE O\N=C(\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)/c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -C17354 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -C17354 InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-18 -C17355 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -C17355 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -C17355 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 -C17356 SMILE O=COC[C@H]1CN2[C@H](CC2=O)O1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 -C17356 InChI InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 -C17356 InChIKey CFRVNACMJWVDID-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 -C17357 SMILE OC[C@H]1CN2[C@H](CC2=O)O1 C6H9NO3 0 Marvin 26.1 7 2026-09-18 -C17357 InChI InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1 C6H9NO3 0 Marvin 26.1 7 2026-09-18 -C17357 InChIKey CRVXTEJTLQIKDI-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -C17358 SMILE [O-]C(=O)[C@H]1CN2[C@H](CC2=O)O1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -C17358 InChI InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/p-1/t3-,5+/m1/s1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -C17358 InChIKey NMPWOLAIBCYZEP-WUJLRWPWSA-M Marvin 26.1 7 2026-09-18 -C17359 SMILE [NH3+][C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C8H12N2O5 0 Marvin 26.1 7 2026-09-18 -C17359 InChI InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1 C8H12N2O5 0 Marvin 26.1 7 2026-09-18 -C17359 InChIKey QWBMUARUOXXBMI-RAZZTCBWSA-N Marvin 26.1 7 2026-09-18 -C17360 SMILE [NH3+][C@@H](C[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C8H12N2O4 0 Marvin 26.1 7 2026-09-18 -C17360 InChI InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7-/m0/s1 C8H12N2O4 0 Marvin 26.1 7 2026-09-18 -C17360 InChIKey KCAIYJDHLVYANU-VPLCAKHXSA-N Marvin 26.1 7 2026-09-18 -C17361 SMILE OCC[C@H]1CN2[C@H](CC2=O)O1 C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C17361 InChI InChI=1S/C7H11NO3/c9-2-1-5-4-8-6(10)3-7(8)11-5/h5,7,9H,1-4H2/t5-,7-/m0/s1 C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C17361 InChIKey UEGDICIJUUEIOL-FSPLSTOPSA-N Marvin 26.1 7 2026-09-18 -C17362 SMILE [NH3+]C[C@@H](O)C(O)[C@@H](N=C([O-])[C@H]([NH3+])C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H22N4O8 0 Marvin 26.1 7 2026-09-18 -C17362 InChI InChI=1S/C13H22N4O8/c14-2-4(18)10(20)9(13(23)24)16-12(22)8(15)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4-,5-,7+,8-,9-,10?,11?/m1/s1 C13H22N4O8 0 Marvin 26.1 7 2026-09-18 -C17362 InChIKey XBWUFTNBJKUSQL-JZRKSFJLSA-N Marvin 26.1 7 2026-09-18 -C17363 SMILE [NH3+]CC(O)C(O)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H22N4O8 0 Marvin 26.1 7 2026-09-18 -C17363 InChI InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4?,5-,7+,8+,9+,10?,11?/m1/s1 C13H22N4O8 0 Marvin 26.1 7 2026-09-18 -C17363 InChIKey ISKGECSIKHPJAO-PBZUXATNSA-N Marvin 26.1 7 2026-09-18 -C17364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H20N3O6 -1 Marvin 26.1 7 2026-09-18 -C17364 InChI InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/p-1/t6-,8+,9+,10+,11?/m1/s1 C13H20N3O6 -1 Marvin 26.1 7 2026-09-18 -C17364 InChIKey KGXPMPMWKPHJBD-BIWGYIBDSA-M Marvin 26.1 7 2026-09-18 -C17365 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C11H16N3O6 -1 Marvin 26.1 7 2026-09-18 -C17365 InChI InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/p-1/t4-,5+,7-,8-,9?/m0/s1 C11H16N3O6 -1 Marvin 26.1 7 2026-09-18 -C17365 InChIKey HYVUCUGHACXFFU-NQIQCGANSA-M Marvin 26.1 7 2026-09-18 -C17366 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -C17366 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -C17366 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -C17367 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -C17367 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -C17367 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -C17368 SMILE CC[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C17368 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1 C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C17368 InChIKey PSJNLRROOZKIHF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 -C17369 SMILE [NH3+]CCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C([O-])=O C10H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C17369 InChI InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1 C10H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C17369 InChIKey CORBMZCTOZNVHZ-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -C17370 SMILE CC[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O4S -2 Marvin 26.1 7 2026-09-18 -C17370 InChI InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/p-2/t8-,9-/m1/s1 C13H16N2O4S -2 Marvin 26.1 7 2026-09-18 -C17370 InChIKey MHSNTZYKSLYGOM-RKDXNWHRSA-L Marvin 26.1 7 2026-09-18 -C17371 SMILE CC(C)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 -C17371 InChI InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-2/t9-,11-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 -C17371 InChIKey SUMQHCXEWHRKGG-MWLCHTKSSA-L Marvin 26.1 7 2026-09-18 -C17372 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17372 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10-/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17372 InChIKey VUDXUIMGYZQRKK-IONOHQLYSA-L Marvin 26.1 7 2026-09-18 -C17373 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 -C17373 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14-,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 -C17373 InChIKey HNLNYXRYILRJHY-VAECKANCSA-K Marvin 26.1 7 2026-09-18 -C17374 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 -C17374 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14+,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-18 -C17374 InChIKey HNLNYXRYILRJHY-CIGZNWKYSA-K Marvin 26.1 7 2026-09-18 -C17375 SMILE CC(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C20H30N3O8S -3 Marvin 26.1 7 2026-09-18 -C17375 InChI InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10?,11-,12+,14+,15-,16+/m1/s1 C20H30N3O8S -3 Marvin 26.1 7 2026-09-18 -C17375 InChIKey IDHUQZYNJINFBS-VWLVWCDXSA-K Marvin 26.1 7 2026-09-18 -C17376 SMILE CC(C)(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C21H32N3O8S -3 Marvin 26.1 7 2026-09-18 -C17376 InChI InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/p-3/t11-,12+,14+,15-,16+/m1/s1 C21H32N3O8S -3 Marvin 26.1 7 2026-09-18 -C17376 InChIKey NSMABMGRXUKVDE-IVCRCZCHSA-K Marvin 26.1 7 2026-09-18 -C17377 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17377 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8-,10-/m1/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17377 InChIKey VUDXUIMGYZQRKK-GTNGPMTGSA-L Marvin 26.1 7 2026-09-18 -C17378 SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 -C17379 SMILE O.[Pb++] H2OPb 2 Marvin 26.1 7 2026-09-18 -C17379 InChI InChI=1S/H2O.Pb/h1H2;/q;+2 H2OPb 2 Marvin 26.1 7 2026-09-18 -C17379 InChIKey XIGSEFJCUIAIOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17380 SMILE CC(=O)N(C(C)=O)c1ccc(cc1C)\N=N\c1ccccc1C C18H19N3O2 0 Marvin 26.1 7 2026-09-18 -C17380 InChI InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+ C18H19N3O2 0 Marvin 26.1 7 2026-09-18 -C17380 InChIKey YIEDSISPYKQADU-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 -C17382 SMILE [Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O C6H10FeO6 0 Marvin 26.1 7 2026-09-18 -C17382 InChI 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COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H36O15 0 Marvin 26.1 7 2026-09-18 -C17393 InChI InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-18 -C17393 InChIKey GUMSHIGGVOJLBP-SLRPQMTOSA-N Marvin 26.1 7 2026-09-18 -C17394 SMILE C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -C17394 InChI InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -C17394 InChIKey UIXJVDGAGQPTFR-ZSBHZPGCSA-N Marvin 26.1 7 2026-09-18 -C17395 SMILE CC(O)=NCCC[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C15H23N4O7 -1 Marvin 26.1 7 2026-09-18 -C17395 InChI InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/p-1/t8-,9+,11-,12-,13?/m0/s1 C15H23N4O7 -1 Marvin 26.1 7 2026-09-18 -C17395 InChIKey LSRMHWSOHWFVGB-PELMRAPFSA-M Marvin 26.1 7 2026-09-18 -C17396 SMILE C[C@H](O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 -C17396 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10-/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 -C17396 InChIKey PRPNUZWHFGSGRV-NJFHWYBASA-L Marvin 26.1 7 2026-09-18 -C17397 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17397 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10+/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17397 InChIKey VUDXUIMGYZQRKK-SKWCMTHISA-L Marvin 26.1 7 2026-09-18 -C17398 SMILE C[C@H](O)[C@@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 -C17398 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10+/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-18 -C17398 InChIKey PRPNUZWHFGSGRV-RZFSBTTISA-L Marvin 26.1 7 2026-09-18 -C17399 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-18 -C17399 InChI InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/t6-,8+,10-/m0/s1 C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 -C17401 InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-18 -C17402 SMILE CC\C=C\CC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 -C17402 InChI InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/p-2/b6-5+/t9-,10+,12-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-18 -C17402 InChIKey QRLCJUNAKLMRGP-ZTWGYATJSA-L Marvin 26.1 7 2026-09-18 -C17403 SMILE CCCCCCCC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C16H24N2O4S -2 Marvin 26.1 7 2026-09-18 -C17403 InChI InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H24N2O4S -2 Marvin 26.1 7 2026-09-18 -C17403 InChIKey XVASOOUVMJAZNJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -C17404 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17404 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -C17404 InChIKey AZCVBVRUYHKWHU-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -C17405 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CSCC=C)C(=O)N2[C@H]1C([O-])=O C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-18 -C17405 InChI InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/p-2/t8-,9+,11-/m1/s1 C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-18 -C17405 InChIKey QULKGELYPOJSLP-WCABBAIRSA-L Marvin 26.1 7 2026-09-18 -C17409 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-18 -C17409 InChI 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CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 C27H42O17 0 Marvin 26.1 7 2026-09-18 -C17430 InChI InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 C27H42O17 0 Marvin 26.1 7 2026-09-18 -C17430 InChIKey ZTHFWSGQXKJHJD-WWSDMLAVSA-N Marvin 26.1 7 2026-09-18 -C17431 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12 C27H44O16 0 Marvin 26.1 7 2026-09-18 -C17431 InChI InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 C27H44O16 0 Marvin 26.1 7 2026-09-18 -C17431 InChIKey AKTRFOPOAKDICT-GHHIWPQQSA-N Marvin 26.1 7 2026-09-18 -C17432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C17432 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C17432 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-18 -C17433 SMILE CCCCCCCCCCCCCCCCCCCCCCC C23H48 0 Marvin 26.1 7 2026-09-18 -C17433 InChI InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 C23H48 0 Marvin 26.1 7 2026-09-18 -C17433 InChIKey FIGVVZUWCLSUEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17434 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C17434 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -C17434 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-18 -C17435 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -C17435 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -C17435 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-18 -C17436 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -C17436 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -C17436 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-18 -C17437 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C17437 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -C17437 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-18 -C17438 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -C17438 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 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2026-09-18 -C17442 InChI InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13-,15-/m1/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 -C17442 InChIKey ZSBXGIUJOOQZMP-QVHKTLOISA-O Marvin 26.1 7 2026-09-18 -C17443 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C59H94O29 0 Marvin 26.1 7 2026-09-18 -C17443 InChI InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 C59H94O29 0 Marvin 26.1 7 2026-09-18 -C17443 InChIKey CNHZRRBWLMSLDX-WNHLAMKZSA-N Marvin 26.1 7 2026-09-18 -C17444 SMILE COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O C26H32O7 0 Marvin 26.1 7 2026-09-18 -C17444 InChI InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-18 -C17444 InChIKey XMUPAAIHKAIUSU-QRQCRPRQSA-N Marvin 26.1 7 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 -C17542 InChI 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UHVZHKZFXLAOQF-BMLJGQHCSA-B Marvin 26.1 7 2026-09-18 -C17550 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H150N9O27P2 -11 Marvin 26.1 7 2026-09-18 -C17550 InChI 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InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-18 -C17555 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-18 -C17556 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -C17556 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 -C17556 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-18 -C17557 SMILE COC(=O)C1(CO)C2CC([NH2+]C\C2=C/C)C23Nc4ccccc4C12CCO3 C21H27N2O4 1 Marvin 26.1 7 2026-09-18 -C17557 InChI InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+ C21H27N2O4 1 Marvin 26.1 7 2026-09-18 -C17557 InChIKey OQJSSGHGITUGKL-QLKAYGNNSA-O Marvin 26.1 7 2026-09-18 -C17558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-18 -C17558 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-18 -C17558 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-18 -C17563 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 -C17563 InChI InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 -C17563 InChIKey CAENGMLSMONNBU-QLYOBGCHSA-M Marvin 26.1 7 2026-09-18 -C17564 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C19H28O11 0 Marvin 26.1 7 2026-09-18 -C17564 InChI InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 C19H28O11 0 Marvin 26.1 7 2026-09-18 -C17564 InChIKey WKXRKKUZTXIFJY-UELUTJGDSA-N Marvin 26.1 7 2026-09-18 -C17565 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C25H38O16 0 Marvin 26.1 7 2026-09-18 -C17565 InChI InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 C25H38O16 0 Marvin 26.1 7 2026-09-18 -C17565 InChIKey BEDWWZCYHCGAKV-NERULQDISA-N Marvin 26.1 7 2026-09-18 -C17566 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC\C=C/CCCCCC C38H70O4 0 Marvin 26.1 7 2026-09-18 -C17566 InChI InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 C38H70O4 0 Marvin 26.1 7 2026-09-18 -C17566 InChIKey DPQCZNIGGNJGTD-MVCBGFDASA-N Marvin 26.1 7 2026-09-18 -C17567 SMILE COc1cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2cc1O C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C17567 InChI InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -C17567 InChIKey ZKTMLINFIQCERN-QGZVFWFLSA-O Marvin 26.1 7 2026-09-18 -C17568 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-18 -C17568 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-18 -C17568 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 -C17569 SMILE 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InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 -C17570 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -C17571 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@]1(O)C=O C21H42N7O13 3 Marvin 26.1 7 2026-09-18 -C17571 InChI InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O13 3 Marvin 26.1 7 2026-09-18 -C17571 InChIKey OFNXOACBUMGOPC-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 -C17572 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC([O-])=N)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C8H15N4O9P -2 Marvin 26.1 7 2026-09-18 -C17572 InChI InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/p-2/t1-,2-,3+,4+,5+,6+/m0/s1 C8H15N4O9P -2 Marvin 26.1 7 2026-09-18 -C17572 InChIKey YIKQEDKIDOHFKU-NCGNNJKGSA-L Marvin 26.1 7 2026-09-18 -C17573 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H40N5O14 1 Marvin 26.1 7 2026-09-18 -C17573 InChI InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/p+1/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1 C21H40N5O14 1 Marvin 26.1 7 2026-09-18 -C17573 InChIKey RQLDKUSQKQMFCN-AEXVNIBOSA-O Marvin 26.1 7 2026-09-18 -C17574 SMILE N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-18 -C17574 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3+,4+,5-,6- C6H15N2O4 1 Marvin 26.1 7 2026-09-18 -C17574 InChIKey ANLMVXSIPASBFL-MBWODLHSSA-O Marvin 26.1 7 2026-09-18 -C17575 SMILE CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([NH2+]C)[C@@H]1O C8H19N2O4 1 Marvin 26.1 7 2026-09-18 -C17575 InChI InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/p+1/t3-,4+,5+,6+,7-,8- C8H19N2O4 1 Marvin 26.1 7 2026-09-18 -C17575 InChIKey QRJMLIPXTTYRMQ-SYJWXDLUSA-O Marvin 26.1 7 2026-09-18 -C17576 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C6H12NO5 1 Marvin 26.1 7 2026-09-18 -C17576 InChI InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/p+1/t1-,2-,3+,4+,6-/m0/s1 C6H12NO5 1 Marvin 26.1 7 2026-09-18 -C17576 InChIKey QLDKHEMAGFIRMK-URDJKYRMSA-O Marvin 26.1 7 2026-09-18 -C17577 SMILE O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C17577 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+ C6H10O6 0 Marvin 26.1 7 2026-09-18 -C17577 InChIKey VYEGBDHSGHXOGT-BWWDGMNMSA-N Marvin 26.1 7 2026-09-18 -C17578 SMILE [NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C17578 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2+,3-,4-,5+,6- C6H14NO5 1 Marvin 26.1 7 2026-09-18 -C17578 InChIKey JXAOTICXQLILTC-WJVUKCJRSA-O Marvin 26.1 7 2026-09-18 -C17579 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-18 -C17579 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-18 -C17579 InChIKey YQYJSBFKSSDGFO-IIHALWDASA-M Marvin 26.1 7 2026-09-18 -C17580 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -C17580 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -C17580 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 -C17581 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 -C17581 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 -C17581 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 -C17582 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -C17582 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -C17582 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 -C17583 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -C17583 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -C17583 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 -C17584 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -C17584 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -C17584 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-18 -C17585 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -C17585 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -C17585 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-18 -C17586 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -C17586 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -C17586 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 -C17587 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -C17587 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -C17587 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 -C17588 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -C17588 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -C17588 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 -C17589 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -C17589 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -C17589 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 -C17590 SMILE OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C17590 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 C15H14O6 0 Marvin 26.1 7 2026-09-18 -C17590 InChIKey PFTAWBLQPZVEMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17591 SMILE COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)-c2c1O 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InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H34O10 0 Marvin 26.1 7 2026-09-18 -C17614 InChIKey VXNMHZVTDWLWRX-ZNGULQCWSA-N Marvin 26.1 7 2026-09-18 -C17615 SMILE Oc1ccc(CCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CCc2ccc(O)c(O)c2)cc1O C28H42N4O6 0 Marvin 26.1 7 2026-09-18 -C17615 InChI InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) C28H42N4O6 0 Marvin 26.1 7 2026-09-18 -C17615 InChIKey IOLDDENZPBFBHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17616 SMILE [NH3+]CCCN(CCCC[NH2+]CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 -C17616 InChI InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 -C17616 InChIKey IWRAOCFRRTWUDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17617 SMILE [NH3+]CCCN(CCCCN(CCC[NH3+])C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H44N4O6 2 Marvin 26.1 7 2026-09-18 -C17617 InChI InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2/p+2 C28H44N4O6 2 Marvin 26.1 7 2026-09-18 -C17617 InChIKey MRBLTJLKQIHRTP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17618 SMILE [NH3+]CCC[NH2+]CCCCN(CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 -C17618 InChI InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-18 -C17618 InChIKey VZOUDULKCUBJHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17619 SMILE CC([NH+](C)C)C(=O)N1c2ccccc2Sc2ccccc12 C17H19N2OS 1 Marvin 26.1 7 2026-09-18 -C17619 InChI InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1 C17H19N2OS 1 Marvin 26.1 7 2026-09-18 -C17619 InChIKey POZJNEBUHLZROM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17620 SMILE CC1(C)OC2(C)C(O)CC1CC2O C10H18O3 0 Marvin 26.1 7 2026-09-18 -C17620 InChI InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 C10H18O3 0 Marvin 26.1 7 2026-09-18 -C17620 InChIKey JSNQSLSBBZFGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17621 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-18 -C17621 InChI 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InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 C45H36O18 0 Marvin 26.1 7 2026-09-18 -C17631 InChIKey BYSRPHRKESMCPO-LQNPQWRQSA-N Marvin 26.1 7 2026-09-18 -C17632 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H36O18 0 Marvin 26.1 7 2026-09-18 -C17632 InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 C45H36O18 0 Marvin 26.1 7 2026-09-18 -C17632 InChIKey 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InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17634 InChIKey CMULNSPKSRFQAF-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 -C17635 SMILE CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1 C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17635 InChI InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3 C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17635 InChIKey ZJJQMILJDZZZHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17636 SMILE CC1CC\C(=C(\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17636 InChI InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+ C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17636 InChIKey WDPNMVOXTFKLMJ-MDZDMXLPSA-N Marvin 26.1 7 2026-09-18 -C17637 SMILE CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-18 -C17637 InChI 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CC(C)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O6 0 Marvin 26.1 7 2026-09-18 -C17642 InChI InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 -C17642 InChIKey GUZTTZMSRBAQKX-IVSPXSSRSA-N Marvin 26.1 7 2026-09-18 -C17643 SMILE C[C@@H](CO)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O7 0 Marvin 26.1 7 2026-09-18 -C17643 InChI InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O7 0 Marvin 26.1 7 2026-09-18 -C17643 InChIKey BKRBOORGXGTRIL-QZIHVOCISA-N Marvin 26.1 7 2026-09-18 -C17644 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17644 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17644 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 -C17645 SMILE CC(CO)C1=C(C)[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O C20H30O7 0 Marvin 26.1 7 2026-09-18 -C17645 InChI InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1 C20H30O7 0 Marvin 26.1 7 2026-09-18 -C17645 InChIKey WIFHAKQJYHVTQK-TZKDRYALSA-N Marvin 26.1 7 2026-09-18 -C17646 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17646 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17646 InChIKey KXGVEGMKQFWNSR-MFSKYVBHSA-M Marvin 26.1 7 2026-09-18 -C17647 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17647 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17647 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-18 -C17648 SMILE CC(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C20H32O8 0 Marvin 26.1 7 2026-09-18 -C17648 InChI InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 C20H32O8 0 Marvin 26.1 7 2026-09-18 -C17648 InChIKey LIGPZBKBGCJTGC-VSDDQSBZSA-N Marvin 26.1 7 2026-09-18 -C17649 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17649 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17649 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-18 -C17650 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17650 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17650 InChIKey GYUVAHWOVINGNE-RMVWDZDYSA-M Marvin 26.1 7 2026-09-18 -C17651 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O6 -1 Marvin 26.1 7 2026-09-18 -C17651 InChI InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1 C24H39O6 -1 Marvin 26.1 7 2026-09-18 -C17651 InChIKey UJYLRDMHTJWIQW-SWSYAYITSA-M Marvin 26.1 7 2026-09-18 -C17652 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-18 -C17652 InChI InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16+,17-,18+,19?,20+/m0/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 -C17652 InChIKey RZCWUZMNOGOMNA-UBOJSRQSSA-N Marvin 26.1 7 2026-09-18 -C17653 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-18 -C17653 InChI InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15-,16-,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 -C17653 InChIKey SHKTYUCWKCFSRV-CZKDAFKMSA-N Marvin 26.1 7 2026-09-18 -C17654 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17654 InChI InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17654 InChIKey SLDVWYDDPPFGHK-WEZRZJDESA-M Marvin 26.1 7 2026-09-18 -C17655 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-18 -C17655 InChI InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16?,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-18 -C17655 InChIKey HQUSKUTUDDZKOD-UTOMUYHSSA-N Marvin 26.1 7 2026-09-18 -C17656 SMILE CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-18 -C17656 InChI InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 -C17656 InChIKey HYKMWLWHCAPOKZ-GNUHJVPASA-N Marvin 26.1 7 2026-09-18 -C17657 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17657 InChI InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17657 InChIKey JVQJVQQIJKFTBS-OIQRMTBLSA-M Marvin 26.1 7 2026-09-18 -C17658 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 -C17658 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 -C17658 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-18 -C17659 SMILE CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2 C20H30O8 0 Marvin 26.1 7 2026-09-18 -C17659 InChI InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19?,20-/m1/s1 C20H30O8 0 Marvin 26.1 7 2026-09-18 -C17659 InChIKey KFWCNRCQYZWAFT-LHJGZPAUSA-N Marvin 26.1 7 2026-09-18 -C17660 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17660 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17660 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 -C17661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17661 InChI InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17661 InChIKey ZHCAAZIHTDCFJX-QLEQUTGBSA-M Marvin 26.1 7 2026-09-18 -C17662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17662 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17662 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M Marvin 26.1 7 2026-09-18 -C17663 SMILE CC(=O)OCCCc1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-18 -C17663 InChI InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 -C17663 InChIKey JRJGKUTZNBZHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17664 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17664 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17664 InChIKey RUDATBOHQWOJDD-IKAPKQLESA-M 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OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-18 -C17675 InChI InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 -C17675 InChIKey UBFTZAGDGOMJQE-SACPXRHSSA-N Marvin 26.1 7 2026-09-18 -C17676 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 C15H28O2 0 Marvin 26.1 7 2026-09-18 -C17676 InChI InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 C15H28O2 0 Marvin 26.1 7 2026-09-18 -C17676 InChIKey LKKDASYGWYYFIK-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 -C17677 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3c(O)cc(CC=C)cc3Oc3ccc(CC=C)cc3)[C@@H]2C1 C33H44O4 0 Marvin 26.1 7 2026-09-18 -C17677 InChI 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InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+ C35H46O20 0 Marvin 26.1 7 2026-09-18 -C17679 InChIKey MGCIVWNKCIWQHX-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 -C17680 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C41H56O25 0 Marvin 26.1 7 2026-09-18 -C17680 InChI InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+ C41H56O25 0 Marvin 26.1 7 2026-09-18 -C17680 InChIKey GICILYIKUQJYMI-QPJJXVBHSA-N Marvin 26.1 7 2026-09-18 -C17682 SMILE 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COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C30H32O9 0 Marvin 26.1 7 2026-09-18 -C17684 InChI InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 C30H32O9 0 Marvin 26.1 7 2026-09-18 -C17684 InChIKey PYLYQTVVQXPBIJ-OUZJQUPYSA-N Marvin 26.1 7 2026-09-18 -C17685 SMILE COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C31H34O9 0 Marvin 26.1 7 2026-09-18 -C17685 InChI InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 C31H34O9 0 Marvin 26.1 7 2026-09-18 -C17685 InChIKey KNSPNZVXPUCWMJ-WHNHDLKRSA-N Marvin 26.1 7 2026-09-18 -C17686 SMILE COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(O)c(c3)C(CO)C(O)c3ccc(O)c(OC)c3)COC2=O)ccc1O C30H34O10 0 Marvin 26.1 7 2026-09-18 -C17686 InChI InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 C30H34O10 0 Marvin 26.1 7 2026-09-18 -C17686 InChIKey BWOAMGHNXHLWMX-BAOMQRJLSA-N Marvin 26.1 7 2026-09-18 -C17687 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17687 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -C17687 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-18 -C17688 SMILE [Al+3].CC(=O)CC([O-])=O.CC(=O)CC([O-])=O.CC(=O)CC([O-])=O C12H15AlO9 0 Marvin 26.1 7 2026-09-18 -C17688 InChI InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3 C12H15AlO9 0 Marvin 26.1 7 2026-09-18 -C17688 InChIKey DEVXQDKRGJCZMV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C17689 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17689 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17689 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 -C17690 SMILE CC(O)CCc1ccc(O)cc1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C17690 InChI InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C17690 InChIKey SFUCGABQOMYVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17701 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-18 -C17701 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-18 -C17701 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-18 -C17702 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-18 -C17702 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-18 -C17702 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-18 -C17703 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-18 -C17703 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-18 -C17703 InChIKey BRZYSWJRSDMWLG-DJWUNRQOSA-Q Marvin 26.1 7 2026-09-18 -C17704 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-18 -C17704 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-18 -C17704 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-18 -C17705 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-18 -C17705 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-18 -C17705 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-18 -C17706 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -C17706 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -C17706 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-18 -C17707 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-18 -C17707 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-18 -C17707 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-18 -C17708 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)C[NH3+] C17H39N5O6 4 Marvin 26.1 7 2026-09-18 -C17708 InChI InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 C17H39N5O6 4 Marvin 26.1 7 2026-09-18 -C17708 InChIKey BIDUPMYXGFNAEJ-APGVDKLISA-R Marvin 26.1 7 2026-09-18 -C17709 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17709 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17709 InChIKey WFMQYKIRAVMXSU-LCVFDZPESA-R Marvin 26.1 7 2026-09-18 -C17710 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 -C17710 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 -C17710 InChIKey NEFDRWXEVITQMN-JWYRXTSNSA-R Marvin 26.1 7 2026-09-18 -C17711 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 -C17711 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 -C17711 InChIKey GKYYNFPFPFRFFN-LHPGNBRISA-R Marvin 26.1 7 2026-09-18 -C17712 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-18 -C17712 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 -C17712 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 -C17714 SMILE CCCCCCC([O-])=O C7H13O2 -1 Marvin 26.1 7 2026-09-18 -C17714 InChI InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 C7H13O2 -1 Marvin 26.1 7 2026-09-18 -C17714 InChIKey MNWFXJYAOYHMED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17715 SMILE CCCCCCCCCCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-18 -C17715 InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-18 -C17715 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17716 SMILE O[C@H](C=C)C#CC#CC\C=C/CCCCCC=C C17H22O 0 Marvin 26.1 7 2026-09-18 -C17716 InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 C17H22O 0 Marvin 26.1 7 2026-09-18 -C17716 InChIKey JRLHSTVTOOELAF-QXPKXGMISA-N Marvin 26.1 7 2026-09-18 -C17717 SMILE C#CC#CCc1ccccc1 C11H8 0 Marvin 26.1 7 2026-09-18 -C17717 InChI InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 C11H8 0 Marvin 26.1 7 2026-09-18 -C17717 InChIKey ZZGANZXITREHOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17718 SMILE [Na].Cc1conc1[N-]S(=O)(=O)c1ccc(N)cc1 C10H10N3NaO3S -1 Marvin 26.1 7 2026-09-18 -C17718 InChI InChI=1S/C10H10N3O3S.Na.H/c1-7-6-16-12-10(7)13-17(14,15)9-4-2-8(11)3-5-9;;/h2-6H,11H2,1H3;;/q-1;; C10H10N3NaO3S -1 Marvin 26.1 7 2026-09-18 -C17718 InChIKey HNYWPNAAJSBGMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17719 SMILE [O-][N+](=O)OCCN(CCO[N+]([O-])=O)CCN(CCO[N+]([O-])=O)CCO[N+]([O-])=O C10H20N6O12 0 Marvin 26.1 7 2026-09-18 -C17719 InChI InChI=1S/C10H20N6O12/c17-13(18)25-7-3-11(4-8-26-14(19)20)1-2-12(5-9-27-15(21)22)6-10-28-16(23)24/h1-10H2 C10H20N6O12 0 Marvin 26.1 7 2026-09-18 -C17719 InChIKey DLDKCSIJFIPYRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17720 SMILE [O-]C(Cc1ccc(cc1)-c1ccccc1)=[NH+]c1ccccn1 C19H16N2O 0 Marvin 26.1 7 2026-09-18 -C17720 InChI InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C19H16N2O 0 Marvin 26.1 7 2026-09-18 -C17720 InChIKey PWHROYKAGRUWDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17721 SMILE C=COC=C C4H6O 0 Marvin 26.1 7 2026-09-18 -C17721 InChI InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2 C4H6O 0 Marvin 26.1 7 2026-09-18 -C17721 InChIKey QYKIQEUNHZKYBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17722 SMILE CC(C)C1(CC(Br)=C)C([O-])=NC(=O)N(C)C1=O C11H14BrN2O3 -1 Marvin 26.1 7 2026-09-18 -C17722 InChI InChI=1S/C11H15BrN2O3/c1-6(2)11(5-7(3)12)8(15)13-10(17)14(4)9(11)16/h6H,3,5H2,1-2,4H3,(H,13,15,17)/p-1 C11H14BrN2O3 -1 Marvin 26.1 7 2026-09-18 -C17722 InChIKey WGMASVSHOSNKMF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17723 SMILE CC(C)C[NH2+]CCOC(=O)c1cccc(N)c1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 -C17723 InChI InChI=1S/C13H20N2O2/c1-10(2)9-15-6-7-17-13(16)11-4-3-5-12(14)8-11/h3-5,8,10,15H,6-7,9,14H2,1-2H3/p+1 C13H21N2O2 1 Marvin 26.1 7 2026-09-18 -C17723 InChIKey BXMFKNRZTLNAFY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17724 SMILE CCN1C(=O)OC(C)(C)C1=O C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C17724 InChI InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3 C7H11NO3 0 Marvin 26.1 7 2026-09-18 -C17724 InChIKey SIGSNYAYBSJATD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17725 SMILE CCC1(C([O-])=NC(=O)[NH+]=C1[O-])C1=CCCCCC1 C13H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C17725 InChI InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)/p-1 C13H17N2O3 -1 Marvin 26.1 7 2026-09-18 -C17725 InChIKey PAZQYDJGLKSCSI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17726 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17726 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17726 InChIKey DKPMWHFRUGMUKF-CRKPLTDNSA-M Marvin 26.1 7 2026-09-18 -C17727 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17727 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17727 InChIKey DKPMWHFRUGMUKF-NTPBNISXSA-M Marvin 26.1 7 2026-09-18 -C17728 SMILE COc1ccc(cc1)C1(N=C([O-])N(CC[NH+]2CCCCC2)C1=O)c1ccc(OC)cc1 C24H29N3O4 0 Marvin 26.1 7 2026-09-18 -C17728 InChI InChI=1S/C24H29N3O4/c1-30-20-10-6-18(7-11-20)24(19-8-12-21(31-2)13-9-19)22(28)27(23(29)25-24)17-16-26-14-4-3-5-15-26/h6-13H,3-5,14-17H2,1-2H3,(H,25,29) C24H29N3O4 0 Marvin 26.1 7 2026-09-18 -C17728 InChIKey HVYGXNYMNHSBGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17729 SMILE OC(=NC(Cc1ccccc1)c1ccccc1)c1cccnc1 C20H18N2O 0 Marvin 26.1 7 2026-09-18 -C17729 InChI InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23) C20H18N2O 0 Marvin 26.1 7 2026-09-18 -C17729 InChIKey DWODOIKZDGJOPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17730 SMILE CCC1(CC)C([O-])=NCCC1=O C9H14NO2 -1 Marvin 26.1 7 2026-09-18 -C17730 InChI InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)/p-1 C9H14NO2 -1 Marvin 26.1 7 2026-09-18 -C17730 InChIKey RGEVWUKXWFOAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17731 SMILE [Na+].[O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-18 -C17731 InChI InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-2/t12?,13-;/m0./s1 C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-18 -C17731 InChIKey UDDUKFYJPZYIPC-ZEDZUCNESA-L Marvin 26.1 7 2026-09-18 -C17732 SMILE [Mg++].OO H2MgO2 2 Marvin 26.1 7 2026-09-18 -C17732 InChI InChI=1S/Mg.H2O2/c;1-2/h;1-2H/q+2; H2MgO2 2 Marvin 26.1 7 2026-09-18 -C17732 InChIKey BRQSHRVUMGSDOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17733 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 -C17733 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 -C17733 InChIKey LLFIMDUWAVPJEJ-DFZGJWFWSA-N Marvin 26.1 7 2026-09-18 -C17734 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C([O-])=O)C1(C)C C32H47O5 -1 Marvin 26.1 7 2026-09-18 -C17734 InChI InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 C32H47O5 -1 Marvin 26.1 7 2026-09-18 -C17734 InChIKey FTQDJVZNPJRVPG-XWEVEMRCSA-M Marvin 26.1 7 2026-09-18 -C17735 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 -C17735 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-18 -C17735 InChIKey LLFIMDUWAVPJEJ-IPLAFFEMSA-N Marvin 26.1 7 2026-09-18 -C17737 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17737 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -C17737 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-18 -C17740 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)\C=C\c1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17740 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b8-5+/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C17740 InChIKey FZWJGTSJBJBNKS-VVHSVQLPSA-I Marvin 26.1 7 2026-09-18 -C17741 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C17741 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C17741 InChIKey KBVPPTKWCRMUEW-KEJNSVKLSA-I Marvin 26.1 7 2026-09-18 -C17742 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-18 -C17742 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-18 -C17742 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-18 -C17743 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 -C17743 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-18 -C17743 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-18 -C17744 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)cc1 C16H20O3 0 Marvin 26.1 7 2026-09-18 -C17744 InChI InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12- C16H20O3 0 Marvin 26.1 7 2026-09-18 -C17744 InChIKey BWAVVEBSGHWPHL-QUHNVXOFSA-N Marvin 26.1 7 2026-09-18 -C17745 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(O)c1 C16H20O4 0 Marvin 26.1 7 2026-09-18 -C17745 InChI InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11- C16H20O4 0 Marvin 26.1 7 2026-09-18 -C17745 InChIKey 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InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38+,39+,40-,41+,42+,43+/m0/s1 C45H38O18 0 Marvin 26.1 7 2026-09-18 -C17897 InChIKey MOJZMWJRUKIQGL-LKMJJRCWSA-N Marvin 26.1 7 2026-09-18 -C17898 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4CC3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C17898 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -C17898 InChIKey UWEHVAXMSWXKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17899 SMILE COC1=C[C@@]23CC[NH+](C)[C@@H](Cc4ccc(OC)c(O)c24)[C@H]3CC1=O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C17899 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -C17899 InChIKey OWDQPILTDJLGCN-QHRIQVFBSA-O Marvin 26.1 7 2026-09-18 -C17900 SMILE O[C@H]1C[C@H]2OC(=O)C=C2C=C1 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C17900 InChI InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1 C8H8O3 0 Marvin 26.1 7 2026-09-18 -C17900 InChIKey RAXNUTINVDSFEU-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 -C17901 SMILE CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 -C17901 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C17901 InChIKey XVXPXUMUGATHPD-JMJRLLIOSA-N Marvin 26.1 7 2026-09-18 -C17902 SMILE 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OC(=NCCc1ccc(O)cc1)c1cc2cc(O)c(O)cc2c(-c2ccc(O)c(O)c2)c1C([O-])=NCCc1ccc(O)cc1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-18 -C17905 InChI InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-18 -C17905 InChIKey CLNINZAIEQRASP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17906 SMILE Oc1ccc(CCNC(=O)C2=Cc3cc(O)c(O)cc3[C@@H]([C@H]2C([O-])=NCCc2ccc(O)cc2)c2ccc(O)c(O)c2)cc1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-18 -C17906 InChI InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1/t31-,32-/m0/s1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-18 -C17906 InChIKey XENYXHLAFMZULS-ACHIHNKUSA-M Marvin 26.1 7 2026-09-18 -C17907 SMILE COc1cc2C=C([C@@H]([C@@H](c3ccc(O)c(O)c3)c2cc1O)C([O-])=NCCc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-18 -C17907 InChI InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/p-1/t32-,33-/m0/s1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-18 -C17907 InChIKey KTJXNTJMKBMZKA-LQJZCPKCSA-M Marvin 26.1 7 2026-09-18 -C17908 SMILE COc1cc(ccc1O)[C@@H]1[C@@H](C([O-])=NCCc2ccc(O)cc2)C(=Cc2cc(OC)c(O)cc12)C(=O)NCCc1ccc(O)cc1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-18 -C17908 InChI InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/p-1/t33-,34-/m0/s1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-18 -C17908 InChIKey XYTYRVFKBJENPE-HEVIKAOCSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 C15H18O2 0 Marvin 26.1 7 2026-09-18 -C17913 InChIKey HOKNRQOXIXGZDY-XUXIUFHCSA-N Marvin 26.1 7 2026-09-18 -C17914 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 -C17914 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -C17914 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 -C17915 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -C17915 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C17915 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-18 -C17916 SMILE COC1=CC(=O)c2ccc(OC)cc12 C11H10O3 0 Marvin 26.1 7 2026-09-18 -C17916 InChI InChI=1S/C11H10O3/c1-13-7-3-4-8-9(5-7)11(14-2)6-10(8)12/h3-6H,1-2H3 C11H10O3 0 Marvin 26.1 7 2026-09-18 -C17916 InChIKey XYQHDIQOTJVFDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17917 SMILE COC1=CC(O)(C(C)=O)c2ccc(OC)cc12 C13H14O4 0 Marvin 26.1 7 2026-09-18 -C17917 InChI InChI=1S/C13H14O4/c1-8(14)13(15)7-12(17-3)10-6-9(16-2)4-5-11(10)13/h4-7,15H,1-3H3 C13H14O4 0 Marvin 26.1 7 2026-09-18 -C17917 InChIKey BIUULCNWWFDCPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17918 SMILE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C40H44O20 0 Marvin 26.1 7 2026-09-18 -C17918 InChI InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1 C40H44O20 0 Marvin 26.1 7 2026-09-18 -C17918 InChIKey SABFJVXXJPRXKP-CFWZQYDDSA-N Marvin 26.1 7 2026-09-18 -C17919 SMILE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C35H42O21 0 Marvin 26.1 7 2026-09-18 -C17919 InChI InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 C35H42O21 0 Marvin 26.1 7 2026-09-18 -C17919 InChIKey XINNQYBYFFJBAM-OBOKACSWSA-N Marvin 26.1 7 2026-09-18 -C17920 SMILE CC(C)[C@@H]1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H31O2 -1 Marvin 26.1 7 2026-09-18 -C17920 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t14-,16+,17-,19-,20-/m1/s1 C20H31O2 -1 Marvin 26.1 7 2026-09-18 -C17920 InChIKey BTAURFWABMSODR-NZODBCNPSA-M Marvin 26.1 7 2026-09-18 -C17921 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O C45H72O20 0 Marvin 26.1 7 2026-09-18 -C17921 InChI InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3 C45H72O20 0 Marvin 26.1 7 2026-09-18 -C17921 InChIKey RZEWGZBESSWCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17922 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O C39H62O15 0 Marvin 26.1 7 2026-09-18 -C17922 InChI InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3 C39H62O15 0 Marvin 26.1 7 2026-09-18 -C17922 InChIKey JIVFLIFXUQEQBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17925 SMILE CC([NH3+])C(O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -C17925 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1 C9H14NO3 1 Marvin 26.1 7 2026-09-18 -C17925 InChIKey GEFQWZLICWMTKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17926 SMILE [NH3+]Cc1ccccn1 C6H9N2 1 Marvin 26.1 7 2026-09-18 -C17926 InChI InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2/p+1 C6H9N2 1 Marvin 26.1 7 2026-09-18 -C17926 InChIKey WOXFMYVTSLAQMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17927 SMILE [NH3+]CCc1nccs1 C5H9N2S 1 Marvin 26.1 7 2026-09-18 -C17927 InChI InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2/p+1 C5H9N2S 1 Marvin 26.1 7 2026-09-18 -C17927 InChIKey TWZOYAWHWDRMEZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17928 SMILE Cc1[nH]c(CC[NH3+])c[nH+]1 C6H13N3 2 Marvin 26.1 7 2026-09-18 -C17928 InChI InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -C17928 InChIKey XDKYTXBAVJELDQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17929 SMILE Cc1[nH+]c[nH]c1CC[NH3+] C6H13N3 2 Marvin 26.1 7 2026-09-18 -C17929 InChI InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -C17929 InChIKey UGYXPZQILZRKJJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17930 SMILE C[NH+](C)CCCSC(N)=[NH2+] C6H17N3S 2 Marvin 26.1 7 2026-09-18 -C17930 InChI InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/p+2 C6H17N3S 2 Marvin 26.1 7 2026-09-18 -C17930 InChIKey OLHQOJYVQUNWPL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17931 SMILE NC(=[NH2+])SCCc1c[nH+]c[nH]1 C6H12N4S 2 Marvin 26.1 7 2026-09-18 -C17931 InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+2 C6H12N4S 2 Marvin 26.1 7 2026-09-18 -C17931 InChIKey PEHSVUKQDJULKE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17932 SMILE C(C1CC[NH2+]CC1)c1c[nH+]c[nH]1 C9H17N3 2 Marvin 26.1 7 2026-09-18 -C17932 InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)/p+2 C9H17N3 2 Marvin 26.1 7 2026-09-18 -C17932 InChIKey MCNGUYXRBCIGOV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17933 SMILE [S-]C(=[NH+]C1CCCCC1)N1CCC(CC1)c1c[nH+]c[nH]1 C15H25N4S 1 Marvin 26.1 7 2026-09-18 -C17933 InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)/p+1 C15H25N4S 1 Marvin 26.1 7 2026-09-18 -C17933 InChIKey QKDDJDBFONZGBW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C17934 SMILE Clc1ccc(CNC(=[NH2+])SCCCc2c[nH+]c[nH]2)cc1 C14H19ClN4S 2 Marvin 26.1 7 2026-09-18 -C17934 InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+2 C14H19ClN4S 2 Marvin 26.1 7 2026-09-18 -C17934 InChIKey UCAIEVHKDLMIFL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C17935 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 -C17935 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 -C17935 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-18 -C17938 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 -C17938 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 -C17938 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17939 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4cc(O)ccc4nc13)C2=O C20H16N2O5 0 Marvin 26.1 7 2026-09-18 -C17939 InChI InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 C20H16N2O5 0 Marvin 26.1 7 2026-09-18 -C17939 InChIKey HAWSQZCWOQZXHI-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 -C17940 SMILE CC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 -C17940 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12?/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 -C17940 InChIKey NPKRTHUUAUNSDZ-IQGGEEFSSA-L Marvin 26.1 7 2026-09-18 -C17941 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-18 -C17941 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-18 -C17941 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C17942 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -C17942 InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -C17942 InChIKey PKMNDDZSIHLLLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17943 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-18 -C17943 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-18 -C17943 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C17944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 -C17944 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 -C17944 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-18 -C17945 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 -C17945 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 -C17945 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -C17946 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 -C17946 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 -C17946 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C17947 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 -C17947 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 -C17947 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C17948 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-18 -C17948 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-18 -C17948 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C17949 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-18 -C17949 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-18 -C17949 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -C17950 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 -C17950 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 -C17950 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-18 -C17951 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 -C17951 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 -C17951 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-18 -C17952 SMILE CC(O)=N[C@@H](CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-18 -C17952 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1 C7H12NO5P -2 Marvin 26.1 7 2026-09-18 -C17952 InChIKey VZVQOWUYAAWBCP-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -C17953 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 -C17953 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C17953 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-18 -C17954 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-18 -C17954 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -C17954 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-18 -C17955 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 -C17955 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C17955 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-18 -C17956 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C17956 InChI InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18-,19-,20-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -C17956 InChIKey GVGJRXSJJHLPGZ-DZAVYMGKSA-M Marvin 26.1 7 2026-09-18 -C17957 SMILE COc1cc(cc(O)c1OC)C1=COc2cc([O-])c(OC)c(O)c2C1=O C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C17957 InChI InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -C17957 InChIKey TUGWPJJTQNLKCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C17958 SMILE COc1cc(cc(OC)c1OC)C1=COc2cc3OCOc3c(OC)c2C1=O C20H18O8 0 Marvin 26.1 7 2026-09-18 -C17958 InChI InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 C20H18O8 0 Marvin 26.1 7 2026-09-18 -C17958 InChIKey RISXUTCDCPHJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C17959 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 -C17959 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-18 -C17959 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-18 -C17960 SMILE CCC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -C17960 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13?/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -C17960 InChIKey XXASIZMFBGMRJL-DMOKIVMKSA-L Marvin 26.1 7 2026-09-18 -C17961 SMILE CC(C)CC([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -C17961 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11?,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -C17961 InChIKey CJJARRUKCLRYDP-HDRVUXPSSA-L Marvin 26.1 7 2026-09-18 -C17962 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -C17962 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -C17962 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C17963 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c1OC C27H32NO11 -1 Marvin 26.1 7 2026-09-18 -C17963 InChI InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/p-1/t16-,20+,22+,23-,24+,27+/m0/s1 C27H32NO11 -1 Marvin 26.1 7 2026-09-18 -C17963 InChIKey UXAFRQPVHYZDED-ZZEDUEFDSA-M Marvin 26.1 7 2026-09-18 -C17964 SMILE CC[C@H]1[C@@H](Cc2cnc[nH]2)COC1=O C10H14N2O2 0 Marvin 26.1 7 2026-09-18 -C17964 InChI InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1 C10H14N2O2 0 Marvin 26.1 7 2026-09-18 -C17964 InChIKey QVRFSYRSSMDRPS-CBAPKCEASA-N Marvin 26.1 7 2026-09-18 -C17965 SMILE CCCC#CC#C\C=C\CO C10H12O 0 Marvin 26.1 7 2026-09-18 -C17965 InChI InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+ C10H12O 0 Marvin 26.1 7 2026-09-18 -C17965 InChIKey UVYOXYJPADNJRE-CMDGGOBGSA-N Marvin 26.1 7 2026-09-18 -C17966 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -C17966 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C17966 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-18 -C17967 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@H]1O C8H16N4O6 0 Marvin 26.1 7 2026-09-18 -C17967 InChI InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/t1-,2-,3+,4+,5-,6-/m1/s1 C8H16N4O6 0 Marvin 26.1 7 2026-09-18 -C17967 InChIKey XGJUZTCIMWIGFC-DSMIOISRSA-N Marvin 26.1 7 2026-09-18 -C17968 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([NH3+])C[C@@H]1[NH+]=C(N)C([O-])=O C14H26N3O9 1 Marvin 26.1 7 2026-09-18 -C17968 InChI InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/p+1/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 C14H26N3O9 1 Marvin 26.1 7 2026-09-18 -C17968 InChIKey PVTHJAPFENJVNC-MHRBZPPQSA-O Marvin 26.1 7 2026-09-18 -C17969 SMILE CC(C)C[C@H](NC([O-])=[NH+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H]([NH3+])C[C@@H]2N)[C@H](O)[C@H]1O)C([O-])=O C25H46N8O10 0 Marvin 26.1 7 2026-09-18 -C17969 InChI InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1 C25H46N8O10 0 Marvin 26.1 7 2026-09-18 -C17969 InChIKey UDZJEGDQBWDMOF-NGWVYFPNSA-N Marvin 26.1 7 2026-09-18 -C17970 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(OC)[C@]3(O)O[C@H]12 C15H27N2O7 1 Marvin 26.1 7 2026-09-18 -C17970 InChI InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/p+1/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1 C15H27N2O7 1 Marvin 26.1 7 2026-09-18 -C17970 InChIKey JXUOVTMVWNHOAJ-XLBYJKOOSA-O Marvin 26.1 7 2026-09-18 -C17971 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -C17971 InChI InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/p+2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -C17971 InChIKey RQEREARTKFHKFJ-DOPHCPJZSA-P Marvin 26.1 7 2026-09-18 -C17972 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O8 3 Marvin 26.1 7 2026-09-18 -C17972 InChI InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/p+3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H30N3O8 3 Marvin 26.1 7 2026-09-18 -C17972 InChIKey KWFHTRCEUOZBDZ-IXMAVWSQSA-Q Marvin 26.1 7 2026-09-18 -C17973 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-18 -C17973 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-18 -C17973 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-18 -C17974 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H34N4O7 4 Marvin 26.1 7 2026-09-18 -C17974 InChI InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/p+4/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O7 4 Marvin 26.1 7 2026-09-18 -C17974 InChIKey WVUDHRISQRHHPW-NHJHCJIZSA-R Marvin 26.1 7 2026-09-18 -C17975 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]1O C14H34N4O5 4 Marvin 26.1 7 2026-09-18 -C17975 InChI InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O5 4 Marvin 26.1 7 2026-09-18 -C17975 InChIKey KBIFQFMZFNTDKE-DHPLRXPASA-R Marvin 26.1 7 2026-09-18 -C17976 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17976 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17976 InChIKey WFMQYKIRAVMXSU-QXCYNEMBSA-R Marvin 26.1 7 2026-09-18 -C17977 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17977 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17977 InChIKey WFMQYKIRAVMXSU-GBKVUIFDSA-R Marvin 26.1 7 2026-09-18 -C17978 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17978 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-18 -C17978 InChIKey WFMQYKIRAVMXSU-ZUHZVTTJSA-R Marvin 26.1 7 2026-09-18 -C17979 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-18 -C17979 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-18 -C17979 InChIKey VFBPKQSATYZKRX-WKEGKRRDSA-R Marvin 26.1 7 2026-09-18 -C17980 SMILE CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-18 -C17980 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-18 -C17980 InChIKey VFBPKQSATYZKRX-AMFQOMFUSA-R Marvin 26.1 7 2026-09-18 -C17981 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+] C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -C17981 InChI InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -C17981 InChIKey NMTZMCPTENZRBY-KXJULSOVSA-P Marvin 26.1 7 2026-09-18 -C17982 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O7 3 Marvin 26.1 7 2026-09-18 -C17982 InChI InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H30N3O7 3 Marvin 26.1 7 2026-09-18 -C17982 InChIKey SHVSVMWFARPGSO-NVLSRCHWSA-Q Marvin 26.1 7 2026-09-18 -C17983 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O6 4 Marvin 26.1 7 2026-09-18 -C17983 InChI InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H32N4O6 4 Marvin 26.1 7 2026-09-18 -C17983 InChIKey QOLRPJXGRXMWJL-NVLSRCHWSA-R Marvin 26.1 7 2026-09-18 -C17984 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O C13H32N4O4 4 Marvin 26.1 7 2026-09-18 -C17984 InChI InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/p+4/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1 C13H32N4O4 4 Marvin 26.1 7 2026-09-18 -C17984 InChIKey CPVYVUXPFHPEFB-LJKYVLQWSA-R Marvin 26.1 7 2026-09-18 -C17985 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-18 -C17985 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-18 -C17985 InChIKey LVWCJJGPEHPHJN-MNMRKGMHSA-R Marvin 26.1 7 2026-09-18 -C17986 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-18 -C17986 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-18 -C17986 InChIKey LVWCJJGPEHPHJN-OFIDPPGASA-R Marvin 26.1 7 2026-09-18 -C17987 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 -C17987 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 -C17987 InChIKey IHPJPQIRNONWGH-GTSDWETFSA-P Marvin 26.1 7 2026-09-18 -C17988 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC([O-])=[NH2+])O1 C18H39N6O6 3 Marvin 26.1 7 2026-09-18 -C17988 InChI InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/p+3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C18H39N6O6 3 Marvin 26.1 7 2026-09-18 -C17988 InChIKey BBWHQSZBCQYJHR-JWYRXTSNSA-Q Marvin 26.1 7 2026-09-18 -C17989 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 -C17989 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 -C17989 InChIKey FBYTVIISAJWXNX-GTSDWETFSA-R Marvin 26.1 7 2026-09-18 -C17990 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 -C17990 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-18 -C17990 InChIKey GKYYNFPFPFRFFN-FWCUKHODSA-R Marvin 26.1 7 2026-09-18 -C17991 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 -C17991 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-18 -C17991 InChIKey NEFDRWXEVITQMN-MKRRRRENSA-R Marvin 26.1 7 2026-09-18 -C17992 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 -C17992 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-18 -C17992 InChIKey IHPJPQIRNONWGH-WLWVOYFZSA-P Marvin 26.1 7 2026-09-18 -C17993 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 -C17993 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-18 -C17993 InChIKey FBYTVIISAJWXNX-WLWVOYFZSA-R Marvin 26.1 7 2026-09-18 -C17994 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C16H38N4O4 4 Marvin 26.1 7 2026-09-18 -C17994 InChI InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/p+4/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1 C16H38N4O4 4 Marvin 26.1 7 2026-09-18 -C17994 InChIKey MBIKACINXASGTE-PFCCBWJBSA-R Marvin 26.1 7 2026-09-18 -C17995 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C18H41N5O5 4 Marvin 26.1 7 2026-09-18 -C17995 InChI InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H41N5O5 4 Marvin 26.1 7 2026-09-18 -C17995 InChIKey XKGUGTMUSMUVIP-GTSDWETFSA-R Marvin 26.1 7 2026-09-18 -C17996 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C19H39N5O6 2 Marvin 26.1 7 2026-09-18 -C17996 InChI InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/p+2/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1 C19H39N5O6 2 Marvin 26.1 7 2026-09-18 -C17996 InChIKey HEQBQGYOPQNTBN-XIDLQPTCSA-P Marvin 26.1 7 2026-09-18 -C17997 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O12 5 Marvin 26.1 7 2026-09-18 -C17997 InChI InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/p+5/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H46N5O12 5 Marvin 26.1 7 2026-09-18 -C17997 InChIKey VDGAVKNERSZOPW-UZVIDTGHSA-S Marvin 26.1 7 2026-09-18 -C17998 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H44N4O12 4 Marvin 26.1 7 2026-09-18 -C17998 InChI InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/p+4/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H44N4O12 4 Marvin 26.1 7 2026-09-18 -C17998 InChIKey WKKBQRRWYZAXFF-VJCYLLSFSA-R Marvin 26.1 7 2026-09-18 -C17999 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -C17999 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -C17999 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 -C18000 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-18 -C18000 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-18 -C18000 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-18 -C18001 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -C18001 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -C18001 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 -C18002 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-18 -C18002 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-18 -C18002 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-18 -C18003 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-18 -C18003 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-18 -C18003 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-18 -C18004 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -C18004 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -C18004 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 -C18005 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -C18005 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -C18005 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-18 -C18006 SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3S 0 Marvin 26.1 7 2026-09-18 -C18007 SMILE [NH3+]CCCC(=O)S[*] C4H9NOS 1 Marvin 26.1 7 2026-09-18 -C18008 SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 -C18009 SMILE [NH3+][C@@H](CCC(=O)NCC[C@H](O)C(=O)S[*])C([O-])=O C9H15N2O5S 0 Marvin 26.1 7 2026-09-18 -C18010 SMILE CSCC[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-18 -C18010 InChI InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/p-7/t30-,31+,32-,33-,34-,35-,36-/m0/s1 C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-18 -C18010 InChIKey BHSURCCZOBVHJJ-NWOHMYAQSA-G Marvin 26.1 7 2026-09-18 -C18011 SMILE C\C(CO)=C/C=C/CC=O C8H12O2 0 Marvin 26.1 7 2026-09-18 -C18011 InChI InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+ C8H12O2 0 Marvin 26.1 7 2026-09-18 -C18011 InChIKey ARBHCEGTLUXZRX-YNRRLODASA-N Marvin 26.1 7 2026-09-18 -C18012 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 -C18012 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-18 -C18012 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18013 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-18 -C18013 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -C18013 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18014 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -C18014 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-18 -C18014 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18015 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CCC2=O)C=C C20H26O3 0 Marvin 26.1 7 2026-09-18 -C18015 InChI InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 -C18015 InChIKey MPHXYQVSOFGNEN-JGHPTVLTSA-N Marvin 26.1 7 2026-09-18 -C18016 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CC[C@@H]2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 -C18016 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -C18016 InChIKey SPZLJXUKZRAIQP-KSYFULEYSA-N Marvin 26.1 7 2026-09-18 -C18017 SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -C18017 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -C18017 InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18018 SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 -C18018 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -C18018 InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18019 SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C18019 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C18019 InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18020 SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C18020 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C18020 InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18021 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 -C18021 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-18 -C18021 InChIKey NSFSLUUZQIAOOX-QEWKCGBTSA-M Marvin 26.1 7 2026-09-18 -C18022 SMILE CCc1c(C)c(C=O)[nH]c1\C=C1/NC2=C([C@@H](C(=O)OC)C(=O)C2=C1C)C1=[NH+]\C(=C/C2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H38N4O7 0 Marvin 26.1 7 2026-09-18 -C18022 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17,21,23,30,36,38H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,21-,23?,30+/m0/s1 C35H38N4O7 0 Marvin 26.1 7 2026-09-18 -C18022 InChIKey UPTOFVMJPJKGLB-HPUKAKFESA-N Marvin 26.1 7 2026-09-18 -C18023 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C18023 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -C18023 InChIKey LPEPZZAVFJPLNZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 -C18024 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 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-C18032 InChIKey YINKRXMSCURQIS-RHZHCTOVSA-K Marvin 26.1 7 2026-09-18 -C18033 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 -C18033 InChI InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-18 -C18033 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-18 -C18034 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-18 -C18034 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -C18037 InChI InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 C19H22O5 0 Marvin 26.1 7 2026-09-18 -C18037 InChIKey QXTUQXRFEBHUBA-DYLOANJQSA-N Marvin 26.1 7 2026-09-18 -C18038 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -C18038 InChI InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C18038 InChIKey UEWNVBNIVGLQPG-XXHSLLPRSA-N Marvin 26.1 7 2026-09-18 -C18039 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]33C[C@H](OC3O)[C@H]21 C21H28O5 0 Marvin 26.1 7 2026-09-18 -C18039 InChI InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 -C18039 InChIKey QUQBHBRVKLEOEI-UBWIUKTRSA-N Marvin 26.1 7 2026-09-18 -C18040 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O3 0 Marvin 26.1 7 2026-09-18 -C18040 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -C18040 InChIKey USPYDUPOCUYHQL-KVHKMPIWSA-N Marvin 26.1 7 2026-09-18 -C18041 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -C18041 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 -C18044 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 -C18044 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 -C18045 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C C19H28O3 0 Marvin 26.1 7 2026-09-18 -C18045 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C18045 InChIKey OLPSAOWBSPXZEA-JIEICEMKSA-N Marvin 26.1 7 2026-09-18 -C18046 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 -C18047 SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@H]2NC1=O C18H26N5O6S -1 Marvin 26.1 7 2026-09-18 -C18048 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -C18048 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -C18048 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -C18049 SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 -C18050 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C18050 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -C18050 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-18 -C18051 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C18051 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C18051 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 -C18052 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C18052 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C18052 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -C18053 SMILE CC(C)=CCC(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-18 -C18053 InChI 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SMILE C[NH2+]CCc1c[nH]c2ccc(C[C@@H]3COC([O-])=N3)cc12 C15H19N3O2 0 Marvin 26.1 7 2026-09-18 -C18056 InChI InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m1/s1 C15H19N3O2 0 Marvin 26.1 7 2026-09-18 -C18056 InChIKey QGGCHSMZXKNGCK-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -C18059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-18 -C18059 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 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CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C([O-])=O)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 -C18063 InChI InChI=1S/C34H34N4O5/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21/h7,11-13,16,20,30,35,38H,1,8-10H2,2-6H3,(H,39,40)(H,42,43)/p-2/b21-11-,22-12-,23-11-,24-13-,25-12-,26-13-,31-29-/t16-,20-,30+/m0/s1 C34H32N4O5 -2 Marvin 26.1 7 2026-09-18 -C18063 InChIKey HSGTVFFMFUJNOZ-NFFVJZDFSA-L Marvin 26.1 7 2026-09-18 -C18064 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 -C18064 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 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ZKNHGZHOGBDPIA-ZOWBABNGSA-M Marvin 26.1 7 2026-09-18 -C18071 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2ccc(O)c(OC)c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O C37H42N3O9 -1 Marvin 26.1 7 2026-09-18 -C18071 InChI InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/p-1/b16-10+,17-11+,18-12+ C37H42N3O9 -1 Marvin 26.1 7 2026-09-18 -C18071 InChIKey KMJWIBDYGUTEFB-WLJYFSRTSA-M Marvin 26.1 7 2026-09-18 -C18072 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 -C18072 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 -C18072 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-18 -C18073 SMILE COc1cc(\C=C\C(\[O-])=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 -C18073 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 -C18073 InChIKey BIYOYDFZENIVGB-FOXWYSRTSA-L Marvin 26.1 7 2026-09-18 -C18075 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -C18075 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -C18075 InChIKey YQDZGFAYWGWSJK-SLMGBJJTSA-N Marvin 26.1 7 2026-09-18 -C18076 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 -C18076 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-18 -C18076 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 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2026-09-18 -C18102 InChI InChI=1S/C12H2Cl6O2/c13-3-1-5-11(9(17)7(3)15)20-12-6(19-5)2-4(14)8(16)10(12)18/h1-2H C12H2Cl6O2 0 Marvin 26.1 7 2026-09-18 -C18102 InChIKey LGIRBUBHIWTVCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18103 SMILE Clc1cc2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c(Cl)c1Cl C12HCl7O2 0 Marvin 26.1 7 2026-09-18 -C18103 InChI InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H C12HCl7O2 0 Marvin 26.1 7 2026-09-18 -C18103 InChIKey WCLNVRQZUKYVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18104 SMILE Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl C12H4Cl4O 0 Marvin 26.1 7 2026-09-18 -C18104 InChI InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H C12H4Cl4O 0 Marvin 26.1 7 2026-09-18 -C18104 InChIKey KSMVNVHUTQZITP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18105 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 -C18105 InChI InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 -C18105 InChIKey SBMIVUVRFPGOEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18106 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 -C18106 InChI InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-18 -C18106 InChIKey OGBQILNBLMPPDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18107 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18107 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18107 InChIKey LVYBAQIVPKCOEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18108 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18108 InChI InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18108 InChIKey PYUSJFJVDVSXIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18109 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18109 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18109 InChIKey JEYJJJXOFWNEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18110 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc23)c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18110 InChI InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-18 -C18110 InChIKey XTAHLACQOVXINQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18111 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-18 -C18111 InChI InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-18 -C18111 InChIKey WDMKCPIVJOGHBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18112 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-18 -C18112 InChI InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-18 -C18112 InChIKey VEZCTZWLJYWARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18113 SMILE Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl C12Cl8O 0 Marvin 26.1 7 2026-09-18 -C18113 InChI InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15 C12Cl8O 0 Marvin 26.1 7 2026-09-18 -C18113 InChIKey RHIROFAGUQOFLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18114 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H6Cl4 0 Marvin 26.1 7 2026-09-18 -C18114 InChI InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-18 -C18114 InChIKey BHWVLZJTVIYLIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18115 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18115 InChI InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18115 InChIKey ZHLICBPIXDOFFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18116 SMILE Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18116 InChI InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18116 InChIKey WIDHRBRBACOVOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18117 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18117 InChI InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18117 InChIKey SXZSFWHOSHAKMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18118 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18118 InChI InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18118 InChIKey IUTPYMGCWINGEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18119 SMILE Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18119 InChI InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-18 -C18119 InChIKey YAHNWSSFXMVPOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18120 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18120 InChI InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18120 InChIKey LCXMEXLGMKFLQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18121 SMILE Clc1ccc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18121 InChI InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18121 InChIKey YTWXDQVNPCIEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18122 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18122 InChI InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-18 -C18122 InChIKey AZXHAWRMEPZSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18123 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H3Cl7 0 Marvin 26.1 7 2026-09-18 -C18123 InChI InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H C12H3Cl7 0 Marvin 26.1 7 2026-09-18 -C18123 InChIKey XUAWBXBYHDRROL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18124 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C5OC45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 -C18124 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5+,6?,7?,10-,11-/m0/s1 C12H8Cl6O 0 Marvin 26.1 7 2026-09-18 -C18124 InChIKey DFBKLUNHFCTMDC-QINJUESRSA-N Marvin 26.1 7 2026-09-18 -C18125 SMILE [NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 -C18126 SMILE OCC(O)COP([O-])(=O)OCC(O)COC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 -C18127 SMILE COC(=O)\C=C\C(\[O-])=N\[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CC1)c45 C25H30N2O6 0 Marvin 26.1 7 2026-09-18 -C18127 InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1 C25H30N2O6 0 Marvin 26.1 7 2026-09-18 -C18127 InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N Marvin 26.1 7 2026-09-18 -C18128 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O C26H27N2O3 1 Marvin 26.1 7 2026-09-18 -C18128 InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H27N2O3 1 Marvin 26.1 7 2026-09-18 -C18128 InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-O Marvin 26.1 7 2026-09-18 -C18129 SMILE OC(COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C12H17O16P2 -2 Marvin 26.1 7 2026-09-18 -C18130 SMILE Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8[NH+](CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O C40H44N3O6 1 Marvin 26.1 7 2026-09-18 -C18130 InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/p+1/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 C40H44N3O6 1 Marvin 26.1 7 2026-09-18 -C18130 InChIKey APSUXPSYBJVPPS-YAUKWVCOSA-O Marvin 26.1 7 2026-09-18 -C18131 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-18 -C18131 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-18 -C18131 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-18 -C18132 SMILE CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O C16H22O3 0 Marvin 26.1 7 2026-09-18 -C18132 InChI InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C16H22O3 0 Marvin 26.1 7 2026-09-18 -C18132 InChIKey JIPPNUPHXUEYHJ-MLPAPPSSSA-N Marvin 26.1 7 2026-09-18 -C18133 SMILE CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O C16H16O4 0 Marvin 26.1 7 2026-09-18 -C18133 InChI InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 C16H16O4 0 Marvin 26.1 7 2026-09-18 -C18133 InChIKey VOMDIEGPEURZJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18134 SMILE CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O C16H18O3 0 Marvin 26.1 7 2026-09-18 -C18134 InChI InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3 C16H18O3 0 Marvin 26.1 7 2026-09-18 -C18134 InChIKey MQVIMAJNAQWVSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18135 SMILE CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O C16H20O3 0 Marvin 26.1 7 2026-09-18 -C18135 InChI InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3 C16H20O3 0 Marvin 26.1 7 2026-09-18 -C18135 InChIKey RLSJCCIBFMIPMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18136 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C28H51N9O16P 3 Marvin 26.1 7 2026-09-18 -C18136 InChI InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/p+3/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 C28H51N9O16P 3 Marvin 26.1 7 2026-09-18 -C18136 InChIKey VNYFJZQRMVOPNW-SWPLHRKISA-Q Marvin 26.1 7 2026-09-18 -C18137 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br C12H4Br6O 0 Marvin 26.1 7 2026-09-18 -C18137 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-18 -C18137 InChIKey RZXIRSKYBISPGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18138 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 C12H4Br6O 0 Marvin 26.1 7 2026-09-18 -C18138 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-18 -C18138 InChIKey VHNPZYZQKWIWOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18139 SMILE Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1 C12H3Br7O 0 Marvin 26.1 7 2026-09-18 -C18139 InChI InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-18 -C18139 InChIKey YATZWTXATDYQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18140 SMILE Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br C12H3Br7O 0 Marvin 26.1 7 2026-09-18 -C18140 InChI InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-18 -C18140 InChIKey ILPSCQCLBHQUEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18141 SMILE Clc1cc(Cl)c(Cl)c(Cl)c1Cl C6HCl5 0 Marvin 26.1 7 2026-09-18 -C18141 InChI InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H C6HCl5 0 Marvin 26.1 7 2026-09-18 -C18141 InChIKey CEOCDNVZRAIOQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18142 SMILE [O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C8F17O3S -1 Marvin 26.1 7 2026-09-18 -C18142 InChI InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1 C8F17O3S -1 Marvin 26.1 7 2026-09-18 -C18142 InChIKey YFSUTJLHUFNCNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18143 SMILE FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O C8F18O2S 0 Marvin 26.1 7 2026-09-18 -C18143 InChI InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28 C8F18O2S 0 Marvin 26.1 7 2026-09-18 -C18143 InChIKey BHFJBHMTEDLICO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18145 SMILE ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H5Cl9 0 Marvin 26.1 7 2026-09-18 -C18145 InChI InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9- C10H5Cl9 0 Marvin 26.1 7 2026-09-18 -C18145 InChIKey OCHOKXCPKDPNQU-FLVMBEMLSA-N Marvin 26.1 7 2026-09-18 -C18146 SMILE ClC1C2C(C3OC13Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H4Cl8O 0 Marvin 26.1 7 2026-09-18 -C18146 InChI InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1 C10H4Cl8O 0 Marvin 26.1 7 2026-09-18 -C18146 InChIKey VWGNQYSIWFHEQU-IBAUKUMTSA-N Marvin 26.1 7 2026-09-18 -C18147 SMILE CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C18147 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C18147 InChIKey NYPJDWWKZLNGGM-RPWUZVMVSA-N Marvin 26.1 7 2026-09-18 -C18148 SMILE ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C8Cl8 0 Marvin 26.1 7 2026-09-18 -C18148 InChI InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12 C8Cl8 0 Marvin 26.1 7 2026-09-18 -C18148 InChIKey RUYUCCQRWINUHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18149 SMILE O.[Sn].[Sn].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC C24H54OSn2 0 Marvin 26.1 7 2026-09-18 -C18149 InChI InChI=1S/6C4H9.H2O.2Sn.4H/c6*1-3-4-2;;;;;;;/h6*1,3-4H2,2H3;1H2;;;;;; C24H54OSn2 0 Marvin 26.1 7 2026-09-18 -C18149 InChIKey OTIPYRBRMOHHNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18150 SMILE CCCCc1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-18 -C18150 InChI InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 C10H14 0 Marvin 26.1 7 2026-09-18 -C18150 InChIKey OCKPCBLVNKHBMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18151 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18151 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51-;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18151 InChIKey AJKVQKOUBHTGRS-GMSBOCMGSA-N Marvin 26.1 7 2026-09-18 -C18152 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C=C C35H37MgN4O5 1 Marvin 26.1 7 2026-09-18 -C18152 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,36,38H,1,9-11H2,2-7H3,(H,40,41);/q;+2/p-1/b23-13-,24-12-,25-14-,32-30-;/t16?,17-,20?,21-,31+;/m0./s1 C35H37MgN4O5 1 Marvin 26.1 7 2026-09-18 -C18152 InChIKey GEOCEDRSVWTNBV-PJKKRCHGSA-M Marvin 26.1 7 2026-09-18 -C18153 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H39MgN4O6 1 Marvin 26.1 7 2026-09-18 -C18153 InChI InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t14?,15-,18?,19?,20-,31+;/m0./s1 C35H39MgN4O6 1 Marvin 26.1 7 2026-09-18 -C18153 InChIKey DVHLQNMVMPDASK-WSHPYBSXSA-M Marvin 26.1 7 2026-09-18 -C18154 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H37MgN4O6 1 Marvin 26.1 7 2026-09-18 -C18154 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t15-,18?,20-,31+;/m0./s1 C35H37MgN4O6 1 Marvin 26.1 7 2026-09-18 -C18154 InChIKey FZBWIFRCAXEWJY-CTYGWEBYSA-M Marvin 26.1 7 2026-09-18 -C18155 SMILE [Mg++].CCC1C(C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C35H38MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18155 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31,38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/b21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,19?,20-,31+;/m0./s1 C35H38MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18155 InChIKey PUFPOWXADDDGMV-AZCXJVERSA-N Marvin 26.1 7 2026-09-18 -C18156 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC([O-])=O)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])C(C)\C4=C\C C35H36MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18156 InChI InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31,38,40H,9-10H2,1-7H3,(H,41,42);/q;+2/b19-8-,21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,20-,31+;/m0./s1 C35H36MgN4O6 2 Marvin 26.1 7 2026-09-18 -C18156 InChIKey MRLZFWXGWHZIHU-KOMPIMGDSA-N Marvin 26.1 7 2026-09-18 -C18157 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 -C18157 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-18 -C18157 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-18 -C18158 SMILE O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12 C15H25N2O 1 Marvin 26.1 7 2026-09-18 -C18158 InChI InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12+,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-18 -C18158 InChIKey YQMWQSMYVPLYDI-RFQIPJPRSA-O Marvin 26.1 7 2026-09-18 -C18160 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C30H25MgN4O4 -1 Marvin 26.1 7 2026-09-18 -C18161 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C31H27MgN4O4 -1 Marvin 26.1 7 2026-09-18 -C18162 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C45H50MgN4O4 0 Marvin 26.1 7 2026-09-18 -C18163 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C46H52MgN4O4 0 Marvin 26.1 7 2026-09-18 -C18164 SMILE CC1(C)[C@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12 C20H22O5 0 Marvin 26.1 7 2026-09-18 -C18164 InChI InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15+,16+,17+,18+,20-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-18 -C18164 InChIKey AZKZPXFWTQSDET-ILKNQKGPSA-N Marvin 26.1 7 2026-09-18 -C18165 SMILE Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1 C18H18O4 0 Marvin 26.1 7 2026-09-18 -C18165 InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1 C18H18O4 0 Marvin 26.1 7 2026-09-18 -C18165 InChIKey HVDGDHBAMCBBLR-PBHICJAKSA-N Marvin 26.1 7 2026-09-18 -C18166 SMILE OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -C18166 InChI InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -C18166 InChIKey DWONJCNDULPHLV-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 -C18167 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-18 -C18167 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -C18167 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 -C18168 SMILE [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 -C18169 SMILE C[N+](C)(C)C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7 0 Marvin 26.1 7 2026-09-18 -C18170 SMILE CC(O)=NCCC=O C5H9NO2 0 Marvin 26.1 7 2026-09-18 -C18170 InChI InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) C5H9NO2 0 Marvin 26.1 7 2026-09-18 -C18170 InChIKey ARJPPNFIEQKVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18171 SMILE CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C18171 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -C18171 InChIKey AOPOCGPBAIARAV-OTBJXLELSA-M Marvin 26.1 7 2026-09-18 -C18172 SMILE [NH3+]CCCC[NH2+]CCC([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -C18172 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -C18172 InChIKey ICLFWLHIBPQMFT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C18173 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C18173 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -C18173 InChIKey KPRHYAOSTOHNQA-NNQKPOSRSA-M Marvin 26.1 7 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InChIKey UKDSXSFLFJKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18251 SMILE O=C1C(=O)c2cccc3ccc4cccc1c4c23 C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18251 InChI InChI=1S/C16H8O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18251 InChIKey JKCATVQPENLMQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18252 SMILE [O-]C(=O)c1cccc2ccc3cccc(C([O-])=O)c3c12 C16H8O4 -2 Marvin 26.1 7 2026-09-18 -C18252 InChI InChI=1S/C16H10O4/c17-15(18)11-5-1-3-9-7-8-10-4-2-6-12(16(19)20)14(10)13(9)11/h1-8H,(H,17,18)(H,19,20)/p-2 C16H8O4 -2 Marvin 26.1 7 2026-09-18 -C18252 InChIKey RAGXPRCIICFJIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18253 SMILE [O-]C(=O)c1cccc2ccc3ccccc3c12 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C18253 InChI InChI=1S/C15H10O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-9H,(H,16,17)/p-1 C15H9O2 -1 Marvin 26.1 7 2026-09-18 -C18253 InChIKey HHZVGTSZLAQRSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18254 SMILE O1C2C1c1cccc3ccc4cccc2c4c13 C16H10O 0 Marvin 26.1 7 2026-09-18 -C18254 InChI InChI=1S/C16H10O/c1-3-9-7-8-10-4-2-6-12-14(10)13(9)11(5-1)15-16(12)17-15/h1-8,15-16H C16H10O 0 Marvin 26.1 7 2026-09-18 -C18254 InChIKey RJCXKHSGIOKCID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18255 SMILE O[C@@H]1[C@@H](O)c2cccc3ccc4cccc1c4c23 C16H12O2 0 Marvin 26.1 7 2026-09-18 -C18255 InChI InChI=1S/C16H12O2/c17-15-11-5-1-3-9-7-8-10-4-2-6-12(16(15)18)14(10)13(9)11/h1-8,15-18H/t15-,16-/m0/s1 C16H12O2 0 Marvin 26.1 7 2026-09-18 -C18255 InChIKey NIUGQCSXPHANNG-HOTGVXAUSA-N Marvin 26.1 7 2026-09-18 -C18256 SMILE O[C@@H]1C=Cc2ccc3ccccc3c2[C@@]1(O)C([O-])=O C15H11O4 -1 Marvin 26.1 7 2026-09-18 -C18256 InChI InChI=1S/C15H12O4/c16-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15(12,19)14(17)18/h1-8,12,16,19H,(H,17,18)/p-1/t12-,15-/m1/s1 C15H11O4 -1 Marvin 26.1 7 2026-09-18 -C18256 InChIKey WBAZPUVNIAXCFM-IUODEOHRSA-M Marvin 26.1 7 2026-09-18 -C18257 SMILE O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34 C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18257 InChI InChI=1S/C16H8O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18257 InChIKey YFPSDOXLHBDCOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18258 SMILE O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34 C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18258 InChI InChI=1S/C16H8O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H C16H8O2 0 Marvin 26.1 7 2026-09-18 -C18258 InChIKey XETOQIJGUBNXLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18259 SMILE COc1ccc2ccc3cccc4ccc1c2c34 C17H12O 0 Marvin 26.1 7 2026-09-18 -C18259 InChI InChI=1S/C17H12O/c1-18-15-10-8-13-6-5-11-3-2-4-12-7-9-14(15)17(13)16(11)12/h2-10H,1H3 C17H12O 0 Marvin 26.1 7 2026-09-18 -C18259 InChIKey CPPFVJLHDNOVTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18260 SMILE COc1ccc2ccc3c(OC)ccc4ccc1c2c34 C18H14O2 0 Marvin 26.1 7 2026-09-18 -C18260 InChI InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3 C18H14O2 0 Marvin 26.1 7 2026-09-18 -C18260 InChIKey WFKVWBRLOQDNIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18261 SMILE COc1ccc2ccc3c(O)ccc4ccc1c2c34 C17H12O2 0 Marvin 26.1 7 2026-09-18 -C18261 InChI InChI=1S/C17H12O2/c1-19-15-9-5-11-2-6-12-14(18)8-4-10-3-7-13(15)17(11)16(10)12/h2-9,18H,1H3 C17H12O2 0 Marvin 26.1 7 2026-09-18 -C18261 InChIKey BVDKRJLKWHAGMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18262 SMILE COc1ccc2ccc3C4OC4C=C4C=Cc1c2c34 C17H12O2 0 Marvin 26.1 7 2026-09-18 -C18262 InChI InChI=1S/C17H12O2/c1-18-13-7-4-9-2-6-12-16-10(8-14-17(12)19-14)3-5-11(13)15(9)16/h2-8,14,17H,1H3 C17H12O2 0 Marvin 26.1 7 2026-09-18 -C18262 InChIKey NKUNJGBFRAVFHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18263 SMILE Oc1ccc2ccc3c(O)ccc4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18263 InChI InChI=1S/C16H10O2/c17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h1-8,17-18H C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18263 InChIKey RQJSAJJBBSJUFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18264 SMILE Oc1ccc2ccc3ccc(O)c4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18264 InChI InChI=1S/C16H10O2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8,17-18H C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18264 InChIKey KLWGBGFNUZJVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18265 SMILE Oc1ccc2ccc3C4OC4C=C4C=Cc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18265 InChI InChI=1S/C16H10O2/c17-12-6-3-8-1-5-11-15-9(7-13-16(11)18-13)2-4-10(12)14(8)15/h1-7,13,16-17H C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18265 InChIKey ICDHGNQFNWCXKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18266 SMILE Oc1ccc2C=CC3=CC4OC4c4ccc1c2c34 C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18266 InChI InChI=1S/C16H10O2/c17-12-6-3-8-1-2-9-7-13-16(18-13)11-5-4-10(12)14(8)15(9)11/h1-7,13,16-17H C16H10O2 0 Marvin 26.1 7 2026-09-18 -C18266 InChIKey MCPCTMSTXTVYSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18267 SMILE O1C2C=C3C=Cc4cccc5ccc(C12)c3c45 C16H10O 0 Marvin 26.1 7 2026-09-18 -C18267 InChI InChI=1S/C16H10O/c1-2-9-4-5-11-8-13-16(17-13)12-7-6-10(3-1)14(9)15(11)12/h1-8,13,16H C16H10O 0 Marvin 26.1 7 2026-09-18 -C18267 InChIKey IRYBKFGKUNZRSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18268 SMILE Oc1cc2ccc3cccc4ccc(c1)c2c34 C16H10O 0 Marvin 26.1 7 2026-09-18 -C18268 InChI InChI=1S/C16H10O/c17-14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-9,17H C16H10O 0 Marvin 26.1 7 2026-09-18 -C18268 InChIKey NKFFJDXMGAZKEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18269 SMILE [O-]S(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34 C16H9O4S -1 Marvin 26.1 7 2026-09-18 -C18269 InChI InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)/p-1 C16H9O4S -1 Marvin 26.1 7 2026-09-18 -C18269 InChIKey PPWRGGIIPLXGJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18270 SMILE O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18270 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18270 InChIKey OYOQHRXJXXTZII-UXHICEINSA-N Marvin 26.1 7 2026-09-18 -C18271 SMILE Oc1cc2ccc3cccc4ccc(c1\C=C/C(=O)C([O-])=O)c2c34 C20H11O4 -1 Marvin 26.1 7 2026-09-18 -C18271 InChI InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8- C20H11O4 -1 Marvin 26.1 7 2026-09-18 -C18271 InChIKey XDSTVDYTLSEQEM-HJWRWDBZSA-M Marvin 26.1 7 2026-09-18 -C18272 SMILE Oc1c(\C=C/C(=O)C([O-])=O)cc2ccc3cccc4ccc1c2c34 C20H11O4 -1 Marvin 26.1 7 2026-09-18 -C18272 InChI InChI=1S/C20H12O4/c21-16(20(23)24)9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)22)18(13)17(11)12/h1-10,22H,(H,23,24)/p-1/b9-7- C20H11O4 -1 Marvin 26.1 7 2026-09-18 -C18272 InChIKey VGEQGUNFRLONKV-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 -C18273 SMILE [O-]C(=O)C1CC=C2C=Cc3cccc4ccc1c2c34 C17H11O2 -1 Marvin 26.1 7 2026-09-18 -C18273 InChI InChI=1S/C17H12O2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C17H11O2 -1 Marvin 26.1 7 2026-09-18 -C18273 InChIKey KJCULGPSFZKSBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18274 SMILE [O-]C(=O)C1Cc2ccc3cccc4C=CC(=C1)c2c34 C17H11O2 -1 Marvin 26.1 7 2026-09-18 -C18274 InChI InChI=1S/C17H12O2/c18-17(19)14-8-12-6-4-10-2-1-3-11-5-7-13(9-14)16(12)15(10)11/h1-8,14H,9H2,(H,18,19)/p-1 C17H11O2 -1 Marvin 26.1 7 2026-09-18 -C18274 InChIKey BGDJGAAPLUVPMU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18275 SMILE O[C@H]1C=Cc2c(cc3ccc4cccc5ccc2c3c45)[C@H]1O C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18275 InChI InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20+/m0/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18275 InChIKey YDXRLMMGARHIIC-FXAWDEMLSA-N Marvin 26.1 7 2026-09-18 -C18276 SMILE O[C@@H]1C=Cc2cc3ccc4cccc5ccc(c2[C@@H]1O)c3c45 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18276 InChI InChI=1S/C20H14O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,16,20-22H/t16-,20-/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18276 InChIKey GHARBPKRUUKTCI-OXQOHEQNSA-N Marvin 26.1 7 2026-09-18 -C18277 SMILE [O-]C(=O)c1cccc2ccc3c4ccccc4cc(C([O-])=O)c3c12 C20H10O4 -2 Marvin 26.1 7 2026-09-18 -C18277 InChI InChI=1S/C20H12O4/c21-19(22)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(23)24)18(14)17(11)15/h1-10H,(H,21,22)(H,23,24)/p-2 C20H10O4 -2 Marvin 26.1 7 2026-09-18 -C18277 InChIKey QBOGQZZZDOFBTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18278 SMILE Oc1ccc2cc3ccc4cccc5ccc(c2c1O)c3c45 C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18278 InChI InChI=1S/C20H12O2/c21-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(18(13)17(11)12)19(14)20(16)22/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18278 InChIKey UMJIZEKULDXYAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18279 SMILE Oc1c(O)c2cc3ccccc3c3ccc4cccc1c4c23 C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18279 InChI InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18279 InChIKey AFDHSXYOTGMEAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18280 SMILE Oc1c(O)c2c3ccccc3cc3ccc4cccc1c4c23 C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18280 InChI InChI=1S/C20H12O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,21-22H C20H12O2 0 Marvin 26.1 7 2026-09-18 -C18280 InChIKey PDJGMYRLJBMBHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18281 SMILE O=C1Oc2c(C=C1)cc1ccc3cccc4ccc2c1c34 C19H10O2 0 Marvin 26.1 7 2026-09-18 -C18281 InChI InChI=1S/C19H10O2/c20-16-9-7-14-10-13-5-4-11-2-1-3-12-6-8-15(19(14)21-16)18(13)17(11)12/h1-10H C19H10O2 0 Marvin 26.1 7 2026-09-18 -C18281 InChIKey NHGPSFSQAVBCRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18282 SMILE [O-]C(=O)c1cc2ccccc2c2ccc3ccccc3c12 C19H11O2 -1 Marvin 26.1 7 2026-09-18 -C18282 InChI InChI=1S/C19H12O2/c20-19(21)17-11-13-6-2-3-7-14(13)16-10-9-12-5-1-4-8-15(12)18(16)17/h1-11H,(H,20,21)/p-1 C19H11O2 -1 Marvin 26.1 7 2026-09-18 -C18282 InChIKey IWNPACVXSUBITM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18283 SMILE [O-]C(=O)c1cccc2ccc3c4ccccc4ccc3c12 C19H11O2 -1 Marvin 26.1 7 2026-09-18 -C18283 InChI InChI=1S/C19H12O2/c20-19(21)17-7-3-5-13-9-10-15-14-6-2-1-4-12(14)8-11-16(15)18(13)17/h1-11H,(H,20,21)/p-1 C19H11O2 -1 Marvin 26.1 7 2026-09-18 -C18283 InChIKey VIHCWMSLKDZZNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18284 SMILE O[C@H]1[C@@H](O)c2c3ccccc3cc3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18284 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18284 InChIKey SGHZUKBSLLOHPU-UXHICEINSA-N Marvin 26.1 7 2026-09-18 -C18285 SMILE O[C@H]1[C@H](O)c2c3ccccc3cc3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18285 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-18 -C18285 InChIKey SGHZUKBSLLOHPU-WOJBJXKFSA-N Marvin 26.1 7 2026-09-18 -C18286 SMILE O1C2C1c1c3ccccc3cc3ccc4cccc2c4c13 C20H12O 0 Marvin 26.1 7 2026-09-18 -C18286 InChI InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H C20H12O 0 Marvin 26.1 7 2026-09-18 -C18286 InChIKey ISBWKKKMLFVMHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18293 SMILE NC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C19H18NO8S 0 Marvin 26.1 7 2026-09-18 -C18294 SMILE NC(=O)CC(=O)c1c(O)c2c([O-])c3c(O)cccc3cc2cc1CC(=O)S[*] C19H13NO6S -1 Marvin 26.1 7 2026-09-18 -C18295 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-18 -C18295 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-18 -C18295 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18296 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -C18296 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -C18296 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 -C18297 SMILE CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-] C22H21ClN2O7 0 Marvin 26.1 7 2026-09-18 -C18297 InChI InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 C22H21ClN2O7 0 Marvin 26.1 7 2026-09-18 -C18297 InChIKey NICZYMKKWKYGHT-BAQLRCJTSA-N Marvin 26.1 7 2026-09-18 -C18298 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 0 Marvin 26.1 7 2026-09-18 -C18298 InChI InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1 C22H21ClN2O8 0 Marvin 26.1 7 2026-09-18 -C18298 InChIKey ZWVGXYMEBVFNGR-GUQUGOGCSA-N Marvin 26.1 7 2026-09-18 -C18299 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-18 -C18299 InChI InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-18 -C18299 InChIKey KMAMVYDEYKZRFY-LLVYKECFSA-N Marvin 26.1 7 2026-09-18 -C18300 SMILE Cc1ccc(Cl)cc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -C18300 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -C18300 InChIKey FUNUTBJJKQIVSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18301 SMILE CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -C18301 InChI InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -C18301 InChIKey VDFGOHREQMFVSY-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 -C18302 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -C18302 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -C18302 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18303 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -C18303 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -C18303 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 -C18304 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C18304 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C18304 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -C18305 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C18305 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C18305 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -C18306 SMILE CC(C([O-])=O)C(=O)\C=C/C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C18306 InChI InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-18 -C18306 InChIKey MMXCAAVDMQKUFL-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -C18307 SMILE CC(C([O-])=O)C(=O)CCC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C18307 InChI InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C18307 InChIKey DBHGTJWNUJZZOA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18308 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -C18308 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -C18308 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18309 SMILE CC1=C(Cl)\C(OC1=O)=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C18309 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2- C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -C18309 InChIKey OYEYSZZDZDSDCR-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 -C18310 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C18310 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -C18310 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 -C18311 SMILE CC1=C(CC([O-])=O)OC(=O)C1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C18311 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -C18311 InChIKey DAJDHKXIQYXYPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18312 SMILE CC(CC([O-])=O)C(=O)CC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C18312 InChI InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-18 -C18312 InChIKey HKHNBKNLBZMXIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18314 SMILE O[C@H]1C=CC(C([O-])=O)=C([C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C18314 InChI InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/p-2/t4-,6-/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-18 -C18314 InChIKey SBNAJYFFJXNDIG-NJGYIYPDSA-L Marvin 26.1 7 2026-09-18 -C18315 SMILE Cc1cc(O)c(O)cc1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-18 -C18315 InChI InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-18 -C18315 InChIKey WLLRAKCRHPMKNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18316 SMILE CC1=CC(=O)C([O-])=CC1=O C7H5O3 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Cc1ccc(N)cc1[N+]([O-])=O C7H8N2O2 0 Marvin 26.1 7 2026-09-18 -C18320 InChI InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 C7H8N2O2 0 Marvin 26.1 7 2026-09-18 -C18320 InChIKey GDIIPKWHAQGCJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C18321 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -C18321 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 -C18323 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C18323 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C18323 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 -C18324 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C18324 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C18324 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 -C18325 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -C18325 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -C18325 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-18 -C18326 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)cc1 C13H19N2O2 1 Marvin 26.1 7 2026-09-18 -C18326 InChI InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/p+1/b8-5+ C13H19N2O2 1 Marvin 26.1 7 2026-09-18 -C18326 InChIKey CJHDBEPXEKGBDW-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 -C18327 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H16O8S -1 Marvin 26.1 7 2026-09-18 -C18328 SMILE CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8S 0 Marvin 26.1 7 2026-09-18 -C18329 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C16H15O6S 0 Marvin 26.1 7 2026-09-18 -C18330 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H20O10S -1 Marvin 26.1 7 2026-09-18 -C18331 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10S 0 Marvin 26.1 7 2026-09-18 -C18332 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C20H19O8S 0 Marvin 26.1 7 2026-09-18 -C18333 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H22O10S -1 Marvin 26.1 7 2026-09-18 -C18334 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10S 0 Marvin 26.1 7 2026-09-18 -C18335 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C21H21O8S 0 Marvin 26.1 7 2026-09-18 -C18336 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)S[*] C20H19O9S 0 Marvin 26.1 7 2026-09-18 -C18337 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)S[*])cc2cc(O)cc(O)c2c1O C20H17O8S 0 Marvin 26.1 7 2026-09-18 -C18338 SMILE COc1cc(cc(C([O-])=O)c1O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 -C18338 InChI InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2 C9H6O6 -2 Marvin 26.1 7 2026-09-18 -C18338 InChIKey NLSSJYQPZIQJNC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18339 SMILE OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1[O-] C12H17O11 -1 Marvin 26.1 7 2026-09-18 -C18339 InChI InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/p-1/t3-,4+,5+,6-,7+,9+,12+/m0/s1 C12H17O11 -1 Marvin 26.1 7 2026-09-18 -C18339 InChIKey MLSJBGYKDYSOAE-DCWMUDTNSA-M Marvin 26.1 7 2026-09-18 -C18340 SMILE [Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7MgO9P 0 Marvin 26.1 7 2026-09-18 -C18340 InChI InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1 C6H7MgO9P 0 Marvin 26.1 7 2026-09-18 -C18340 InChIKey ACFGRWJEQJVZTM-LEJBHHMKSA-L Marvin 26.1 7 2026-09-18 -C18341 SMILE [Na].[Na].[Na].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7Na3O9P -2 Marvin 26.1 7 2026-09-18 -C18341 InChI InChI=1S/C6H9O9P.3Na.3H/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;;/p-2/t2-,4+;;;;;;/m0....../s1 C6H7Na3O9P -2 Marvin 26.1 7 2026-09-18 -C18341 InChIKey COYLQACMBFDVGI-BBMIDSLUSA-L Marvin 26.1 7 2026-09-18 -C18342 SMILE CCOC1=C([O-])[C@H](OC1=O)[C@@H](O)CO C8H11O6 -1 Marvin 26.1 7 2026-09-18 -C18342 InChI InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/p-1/t4-,6+/m0/s1 C8H11O6 -1 Marvin 26.1 7 2026-09-18 -C18342 InChIKey GXRFOOHMMLYYNW-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 -C18343 SMILE CCCCc1ccc(O)cc1O C10H14O2 0 Marvin 26.1 7 2026-09-18 -C18343 InChI InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C18343 InChIKey CSHZYWUPJWVTMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18344 SMILE [Na+].[Na+].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-18 -C18344 InChI InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-1/t4-,6-,7-,10-;;/m1../s1 C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-18 -C18344 InChIKey QGXLVXZRPRRCRP-IDIVVRGQSA-M Marvin 26.1 7 2026-09-18 -C18345 SMILE COC(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 -C18345 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3+,5-2+ C8H6O7 -2 Marvin 26.1 7 2026-09-18 -C18345 InChIKey GMSSRLGBUSZBFV-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 -C18346 SMILE [K].COc1ccc(C([O-])=O)c(O)c1 C8H7KO4 -1 Marvin 26.1 7 2026-09-18 -C18346 InChI InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);;/p-1 C8H7KO4 -1 Marvin 26.1 7 2026-09-18 -C18346 InChIKey YIKFQLYFPHZLOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18347 SMILE COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C([O-])=O)C([O-])=O C16H12O8 -2 Marvin 26.1 7 2026-09-18 -C18347 InChI InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C16H12O8 -2 Marvin 26.1 7 2026-09-18 -C18347 InChIKey QGCWGSXMGCSFDM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18348 SMILE COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O C15H10O8 -2 Marvin 26.1 7 2026-09-18 -C18348 InChI InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C15H10O8 -2 Marvin 26.1 7 2026-09-18 -C18348 InChIKey IOAGJFSRYOGIAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18349 SMILE COc1cc(cc(C(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O)c1O)C([O-])=O C15H9O10 -3 Marvin 26.1 7 2026-09-18 -C18349 InChI InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-3+,10-4+ C15H9O10 -3 Marvin 26.1 7 2026-09-18 -C18349 InChIKey VZGTUGLDTXOTPI-DROBUMMNSA-K Marvin 26.1 7 2026-09-18 -C18350 SMILE COC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-18 -C18350 InChI InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-18 -C18350 InChIKey VGPYEHKOIGNJKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18351 SMILE Nc1ccc(O)c(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -C18351 InChI InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -C18351 InChIKey KDHUXRBROABJBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18352 SMILE CC1(C)C2CCC1(C=O)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C18352 InChI InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 -C18352 InChIKey DLKVHFJZTKTFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18353 SMILE CC(=O)C1=C(CC(=O)CC([*])=O)Cc2cccc(O)c2C1=O C16H13O5 0 Marvin 26.1 7 2026-09-18 -C18354 SMILE CC(=O)C1=C(C[C@H](O)CC([O-])=O)Cc2cccc(O)c2C1=O C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18354 InChI InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/p-1/t11-/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18354 InChIKey XORAIIJQEIRUFP-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -C18355 SMILE CC(=O)C1=C(C[C@@H](O)CC(=O)S[*])Cc2cccc(O)c2C1=O C16H15O5S 0 Marvin 26.1 7 2026-09-18 -C18356 SMILE CC1(O)O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18356 InChI InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/p-1/t10-,16?/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18356 InChIKey YIEUIGLDTPWIHC-VQVVDHBBSA-M Marvin 26.1 7 2026-09-18 -C18357 SMILE CC1(O)O[C@@H](CC(=O)S[*])CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5S 0 Marvin 26.1 7 2026-09-18 -C18358 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -C18358 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -C18358 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 -C18359 SMILE C[C@@H]1O[C@@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H21O10 -1 Marvin 26.1 7 2026-09-18 -C18359 InChI InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/p-1/t6-,7+,8+,10+,11?,22+/m0/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -C18359 InChIKey YJRUVYZQSJVSCI-WOYSWWKISA-M Marvin 26.1 7 2026-09-18 -C18360 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18360 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -C18360 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 -C18361 SMILE CS([O-])(=O)=O.COc1cc(ccc1OCCC[NH+]1CCN(CC1)c1ccccc1F)[NH+]=C(C)[O-] C23H32FN3O6S 0 Marvin 26.1 7 2026-09-18 -C18361 InChI InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4) C23H32FN3O6S 0 Marvin 26.1 7 2026-09-18 -C18361 InChIKey SEUMNMFHYBUUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18362 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 -C18362 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 -C18362 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18363 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-18 -C18363 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-18 -C18363 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18364 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18364 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18364 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18365 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N=C([O-])CCCSCC(N=C([O-])C(CC([O-])=N)N=C([O-])C(CCC([O-])=N)N=C1[O-])C(=O)N1CCCC1C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=N C45H59N11O12S -10 Marvin 26.1 7 2026-09-18 -C18365 InChI InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/p-10 C45H59N11O12S -10 Marvin 26.1 7 2026-09-18 -C18365 InChIKey NSTRIRCPWQHTIA-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 -C18366 SMILE [Na+].O=[I-](=O)=O INaO3 0 Marvin 26.1 7 2026-09-18 -C18366 InChI InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 INaO3 0 Marvin 26.1 7 2026-09-18 -C18366 InChIKey WTCBONOLBHEDIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18367 SMILE [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1 C23H25ClN2 0 Marvin 26.1 7 2026-09-18 -C18367 InChI InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1 C23H25ClN2 0 Marvin 26.1 7 2026-09-18 -C18367 InChIKey FDZZZRQASAIRJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18368 SMILE [O-][Cl++][O-] ClO2 0 Marvin 26.1 7 2026-09-18 -C18368 InChI InChI=1S/ClHO2/c2-1-3/h1H ClO2 0 Marvin 26.1 7 2026-09-18 -C18368 InChIKey YIRGBFIKWFVYMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18369 SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -C18369 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -C18369 InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18370 SMILE [Cl-].[O-]C(=O)C[NH2+]CCNCC[NH2+][*] C6H15ClN3O2 0 Marvin 26.1 7 2026-09-18 -C18371 SMILE [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C C21H46ClN 0 Marvin 26.1 7 2026-09-18 -C18371 InChI InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 C21H46ClN 0 Marvin 26.1 7 2026-09-18 -C18371 InChIKey VBIIFPGSPJYLRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18372 SMILE CC([O-])=O.CC([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-18 -C18372 InChI InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)/p+2 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-18 -C18372 InChIKey WDRFFJWBUDTUCA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C18373 SMILE CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C C19H25NO4 0 Marvin 26.1 7 2026-09-18 -C18373 InChI InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 C19H25NO4 0 Marvin 26.1 7 2026-09-18 -C18373 InChIKey CXBMCYHAMVGWJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18374 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29ClO3 0 Marvin 26.1 7 2026-09-18 -C18374 InChI InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 C21H29ClO3 0 Marvin 26.1 7 2026-09-18 -C18374 InChIKey XYGMEFJSKQEBTO-KUJXMBTLSA-N Marvin 26.1 7 2026-09-18 -C18375 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C22H27ClO5 0 Marvin 26.1 7 2026-09-18 -C18375 InChI InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H27ClO5 0 Marvin 26.1 7 2026-09-18 -C18375 InChIKey KKTIOMQDFOYCEN-OFUYBIASSA-N Marvin 26.1 7 2026-09-18 -C18376 SMILE [Cl-].C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SSCC1CCCO1 C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-18 -C18376 InChI InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12-; C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-18 -C18376 InChIKey OPGOLNDOMSBSCW-PXJKFVASSA-N Marvin 26.1 7 2026-09-18 -C18377 SMILE C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SS\C(CCO)=C(\C)N(CC1=CN=C(C)NC1=[NH2+])C=O C24H36N8O4S2 2 Marvin 26.1 7 2026-09-18 -C18377 InChI InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/p+2/b21-15-,22-16- C24H36N8O4S2 2 Marvin 26.1 7 2026-09-18 -C18377 InChIKey GFEGEDUIIYDMOX-BMJUYKDLSA-P Marvin 26.1 7 2026-09-18 -C18378 SMILE [Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O C11H9NaO5S 0 Marvin 26.1 7 2026-09-18 -C18378 InChI InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1 C11H9NaO5S 0 Marvin 26.1 7 2026-09-18 -C18378 InChIKey XDPFHGWVCTXHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18379 SMILE [Ca++].CCC([O-])=O.CCC([O-])=O C6H10CaO4 0 Marvin 26.1 7 2026-09-18 -C18379 InChI InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10CaO4 0 Marvin 26.1 7 2026-09-18 -C18379 InChIKey BCZXFFBUYPCTSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18380 SMILE [Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O C10H14CaO6 0 Marvin 26.1 7 2026-09-18 -C18380 InChI InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2 C10H14CaO6 0 Marvin 26.1 7 2026-09-18 -C18380 InChIKey APKDPOQXVKRLEP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18381 SMILE [Ca++].[I-].[I-] CaI2 0 Marvin 26.1 7 2026-09-18 -C18381 InChI InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2 CaI2 0 Marvin 26.1 7 2026-09-18 -C18381 InChIKey UNMYWSMUMWPJLR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18382 SMILE [I-].[I-].NCC[NH3+] C2H9I2N2 -1 Marvin 26.1 7 2026-09-18 -C18382 InChI InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H/p-1 C2H9I2N2 -1 Marvin 26.1 7 2026-09-18 -C18382 InChIKey IWNWLPUNKAYUAW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18384 SMILE [Mg++].CCC([O-])=O.CCC([O-])=O C6H10MgO4 0 Marvin 26.1 7 2026-09-18 -C18384 InChI InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10MgO4 0 Marvin 26.1 7 2026-09-18 -C18384 InChIKey CQQJGTPWCKCEOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18385 SMILE [Na+].[Na+].[O-][Se]([O-])=O Na2O3Se 0 Marvin 26.1 7 2026-09-18 -C18385 InChI InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2 Na2O3Se 0 Marvin 26.1 7 2026-09-18 -C18385 InChIKey BVTBRVFYZUCAKH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18386 SMILE [Na+].COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-18 -C18386 InChI InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3,(H,14,15,16);/q;+1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-18 -C18386 InChIKey UVLCQDSWOWSTBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18387 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O C12H13N3O4S2 0 Marvin 26.1 7 2026-09-18 -C18387 InChI InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19) C12H13N3O4S2 0 Marvin 26.1 7 2026-09-18 -C18387 InChIKey JDZPLYBLBIKFHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18388 SMILE NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1 C14H17N7 2 Marvin 26.1 7 2026-09-18 -C18388 InChI InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2 C14H17N7 2 Marvin 26.1 7 2026-09-18 -C18388 InChIKey XNYZHCFCZNMTFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C18389 SMILE Cc1cc(C)nc(O)n1.[O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 C19H18N6O6 0 Marvin 26.1 7 2026-09-18 -C18389 InChI InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) C19H18N6O6 0 Marvin 26.1 7 2026-09-18 -C18389 InChIKey UKHWDRMMMYWSFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18390 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O C60H90N6O14 0 Marvin 26.1 7 2026-09-18 -C18390 InChI InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 C60H90N6O14 0 Marvin 26.1 7 2026-09-18 -C18390 InChIKey ZMQMTKVVAMWKNY-YSXLEBCMSA-N Marvin 26.1 7 2026-09-18 -C18391 SMILE [I-].CCN1C(Sc2ccccc12)=CC=CC=Cc1sc2ccccc2[n+]1CC C23H23IN2S2 0 Marvin 26.1 7 2026-09-18 -C18391 InChI InChI=1S/C23H23N2S2.HI/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1 C23H23IN2S2 0 Marvin 26.1 7 2026-09-18 -C18391 InChIKey MNQDKWZEUULFPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18392 SMILE Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OP([O-])([O-])=O C12H5Br4O5P -2 Marvin 26.1 7 2026-09-18 -C18392 InChI InChI=1S/C12H7Br4O5P/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)21-22(18,19)20/h1-4,17H,(H2,18,19,20)/p-2 C12H5Br4O5P -2 Marvin 26.1 7 2026-09-18 -C18392 InChIKey MMYHZEDBTMXYAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18393 SMILE [O-]c1c(I)cc(cc1I)[N+]([O-])=O C6H2I2NO3 -1 Marvin 26.1 7 2026-09-18 -C18393 InChI InChI=1S/C6H3I2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H/p-1 C6H2I2NO3 -1 Marvin 26.1 7 2026-09-18 -C18393 InChIKey UVGTXNPVQOQFQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18394 SMILE 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0 Marvin 26.1 7 2026-09-18 -C18397 InChIKey SCKHCCSZFPSHGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18398 SMILE CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-18 -C18398 InChI InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3 C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-18 -C18398 InChIKey WGOWCPGHOCIHBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18399 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 -C18399 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 -C18399 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18400 SMILE CCOP(=S)(OCC)SCCSCC C8H19O2PS3 0 Marvin 26.1 7 2026-09-18 -C18400 InChI InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 C8H19O2PS3 0 Marvin 26.1 7 2026-09-18 -C18400 InChIKey DOFZAZXDOSGAJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18401 SMILE CCOP([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-18 -C18401 InChI InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-18 -C18401 InChIKey VUERQRKTYBIULR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18402 SMILE CCOP(=O)(SC(C)CC)N1CCSC1=O C9H18NO3PS2 0 Marvin 26.1 7 2026-09-18 -C18402 InChI InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 C9H18NO3PS2 0 Marvin 26.1 7 2026-09-18 -C18402 InChIKey DUFVKSUJRWYZQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18403 SMILE CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-18 -C18403 InChI InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-18 -C18403 InChIKey QHOQHJPRIBSPCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18404 SMILE CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-18 -C18404 InChI InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-18 -C18404 InChIKey QYMMJNLHFKGANY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18405 SMILE CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-18 -C18405 InChI InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-18 -C18405 InChIKey FITIWKDOCAUBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18406 SMILE CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-18 -C18406 InChI InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-18 -C18406 InChIKey QHGVXILFMXYDRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18407 SMILE COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-18 -C18407 InChI InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-18 -C18407 InChIKey OBZIQQJJIKNWNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18408 SMILE CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-18 -C18408 InChI InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-18 -C18408 InChIKey YLFSVIMMRPNPFK-WEQBUNFVSA-N Marvin 26.1 7 2026-09-18 -C18409 SMILE CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C18409 InChI InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C18409 InChIKey CGTWCAVZZBLHQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18410 SMILE CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 C25H28O3 0 Marvin 26.1 7 2026-09-18 -C18410 InChI InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 C25H28O3 0 Marvin 26.1 7 2026-09-18 -C18410 InChIKey YREQHYQNNWYQCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18411 SMILE CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C22H23NO3 0 Marvin 26.1 7 2026-09-18 -C18411 InChI InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 C22H23NO3 0 Marvin 26.1 7 2026-09-18 -C18411 InChIKey XQUXKZZNEFRCAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18412 SMILE CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1 C25H29FO2Si 0 Marvin 26.1 7 2026-09-18 -C18412 InChI InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3 C25H29FO2Si 0 Marvin 26.1 7 2026-09-18 -C18412 InChIKey HPYNBECUCCGGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18413 SMILE CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-18 -C18413 InChI InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-18 -C18413 InChIKey YWSCPYYRJXKUDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18414 SMILE CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC C17H25N3O4S2 0 Marvin 26.1 7 2026-09-18 -C18414 InChI InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- C17H25N3O4S2 0 Marvin 26.1 7 2026-09-18 -C18414 InChIKey GMAUQNJOSOMMHI-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 -C18415 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C)c1nc2ccc(F)cc2s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-18 -C18415 InChI InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/p-2/t11-,15+/m1/s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-18 -C18415 InChIKey USRKFGIXLGKMKU-ABAIWWIYSA-L Marvin 26.1 7 2026-09-18 -C18416 SMILE CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12 C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 -C18416 InChI InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 -C18416 InChIKey JLQUFIHWVLZVTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18417 SMILE CCOC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2ccccc2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-18 -C18417 InChI InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) C16H16N2O4 0 Marvin 26.1 7 2026-09-18 -C18417 InChIKey WZJZMXBKUWKXTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18418 SMILE CN=C([O-])Oc1ccccc1C(C)C C11H14NO2 -1 Marvin 26.1 7 2026-09-18 -C18418 InChI InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-18 -C18418 InChIKey QBSJMKIUCUGGNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18419 SMILE CS\C(=N/OC([O-])=NC)C(=O)N(C)C C7H12N3O3S -1 Marvin 26.1 7 2026-09-18 -C18419 InChI InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/p-1/b9-5- C7H12N3O3S -1 Marvin 26.1 7 2026-09-18 -C18419 InChIKey KZAUOCCYDRDERY-UITAMQMPSA-M Marvin 26.1 7 2026-09-18 -C18420 SMILE COC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2cccc(C)c2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-18 -C18420 InChI InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) C16H16N2O4 0 Marvin 26.1 7 2026-09-18 -C18420 InChIKey IDOWTHOLJBTAFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18421 SMILE [Cl-].CCCOC([O-])=NCCC[NH+](C)C C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C18421 InChI InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H/p-1 C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-18 -C18421 InChIKey MKIMSXGUTQTKJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18422 SMILE COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C C18H22N2O2S 0 Marvin 26.1 7 2026-09-18 -C18422 InChI InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3 C18H22N2O2S 0 Marvin 26.1 7 2026-09-18 -C18422 InChIKey VTRWMTJQBQJKQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18423 SMILE CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC C10H18N4O4S3 0 Marvin 26.1 7 2026-09-18 -C18423 InChI InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8- C10H18N4O4S3 0 Marvin 26.1 7 2026-09-18 -C18423 InChIKey XDOTVMNBCQVZKG-OXAWKVHCSA-N Marvin 26.1 7 2026-09-18 -C18424 SMILE [Na+].CN=C(S)[S-] C2H4NNaS2 0 Marvin 26.1 7 2026-09-18 -C18424 InChI InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1 C2H4NNaS2 0 Marvin 26.1 7 2026-09-18 -C18424 InChIKey AFCCDDWKHLHPDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18425 SMILE CC(C)(NC([O-])=[NH+]Cc1ccccc1Cl)c1ccccc1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 -C18425 InChI InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) C17H19ClN2O 0 Marvin 26.1 7 2026-09-18 -C18425 InChIKey VYNOULHXXDFBLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18426 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-18 -C18426 InChI InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/p-1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-18 -C18426 InChIKey UISUNVFOGSJSKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18427 SMILE Cc1ccc(NC([O-])=[NH+]C(C)(C)c2ccccc2)cc1 C17H20N2O 0 Marvin 26.1 7 2026-09-18 -C18427 InChI InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20) C17H20N2O 0 Marvin 26.1 7 2026-09-18 -C18427 InChIKey NNYRZQHKCHEXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18428 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18428 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18428 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18429 SMILE COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-18 -C18429 InChI InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)/p-1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-18 -C18429 InChIKey FICWGWVVIRLNRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18430 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1F C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-18 -C18430 InChI InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/p-1 C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-18 -C18430 InChIKey RYLHNOVXKPXDIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18431 SMILE [Na+].COC(=O)c1ccc(I)cc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C14H12IN5NaO6S -1 Marvin 26.1 7 2026-09-18 -C18431 InChI InChI=1S/C14H13IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H-,16,17,18,19,20,22);/q-1;+1/p-1 C14H12IN5NaO6S -1 Marvin 26.1 7 2026-09-18 -C18431 InChIKey WPOWECKDSUNOHH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18432 SMILE CN(C)C(=O)N=C1NOC(=C1)C(C)(C)C C10H17N3O2 0 Marvin 26.1 7 2026-09-18 -C18432 InChI InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) C10H17N3O2 0 Marvin 26.1 7 2026-09-18 -C18432 InChIKey JLLJHQLUZAKJFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18433 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)[NH+]=C([O-])OC(C)(C)C C14H21N3O3 0 Marvin 26.1 7 2026-09-18 -C18433 InChI InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19) C14H21N3O3 0 Marvin 26.1 7 2026-09-18 -C18433 InChIKey UQVYUTAMNICZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18434 SMILE [O-]C(=NC(=O)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl)c1c(F)cccc1F C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-18 -C18434 InChI InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/p-1 C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-18 -C18434 InChIKey PWPJGUXAGUPAHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18435 SMILE CC1CCCCC1NC([O-])=[NH+]c1ccccc1 C14H20N2O 0 Marvin 26.1 7 2026-09-18 -C18435 InChI InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17) C14H20N2O 0 Marvin 26.1 7 2026-09-18 -C18435 InChIKey JXVIIQLNUPXOII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18436 SMILE C[NH+]=C([O-])N(C)c1nnc(s1)C(C)(C)C C9H16N4OS 0 Marvin 26.1 7 2026-09-18 -C18436 InChI InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) C9H16N4OS 0 Marvin 26.1 7 2026-09-18 -C18436 InChIKey HBPDKDSFLXWOAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18437 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(F)c(Cl)c1F C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-18 -C18437 InChI InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/p-1 C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-18 -C18437 InChIKey CJDWRQLODFKPEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18438 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-18 -C18438 InChI InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)/p-1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-18 -C18438 InChIKey MAHPNPYYQAIOJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18439 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-18 -C18439 InChI InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)/p-1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-18 -C18439 InChIKey OFSLKOLYLQSJPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18440 SMILE CCOc1ccccc1OS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-18 -C18440 InChI InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-18 -C18440 InChIKey UWVKRNOCDUPIDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18441 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(F)(F)F)n1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-18 -C18441 InChI InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)/p-1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-18 -C18441 InChIKey HWATZEJQIXKWQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18442 SMILE COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-18 -C18442 InChI InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/p-1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-18 -C18442 InChIKey FMGZEUWROYGLAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18443 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(Cl)nc3ccccn23)n1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-18 -C18443 InChI InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)/p-1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-18 -C18443 InChIKey NAGRVUXEKKZNHT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18444 SMILE CCOC(=O)c1cnn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-18 -C18444 InChI InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)/p-1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-18 -C18444 InChIKey BGNQYGRXEXDAIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18445 SMILE [O-][N+](=O)C(Cl)(Cl)Cl CCl3NO2 0 Marvin 26.1 7 2026-09-18 -C18445 InChI InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 CCl3NO2 0 Marvin 26.1 7 2026-09-18 -C18445 InChIKey LFHISGNCFUNFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18446 SMILE ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl C10Cl10 0 Marvin 26.1 7 2026-09-18 -C18446 InChI InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18 C10Cl10 0 Marvin 26.1 7 2026-09-18 -C18446 InChIKey LWLJUMBEZJHXHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18447 SMILE CBr CH3Br 0 Marvin 26.1 7 2026-09-18 -C18447 InChI InChI=1S/CH3Br/c1-2/h1H3 CH3Br 0 Marvin 26.1 7 2026-09-18 -C18447 InChIKey GZUXJHMPEANEGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18448 SMILE CI CH3I 0 Marvin 26.1 7 2026-09-18 -C18448 InChI InChI=1S/CH3I/c1-2/h1H3 CH3I 0 Marvin 26.1 7 2026-09-18 -C18448 InChIKey INQOMBQAUSQDDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18449 SMILE [NH4+].[NH4+].SC([S-])=NCCN=C(S)[S-] C4H14N4S4 0 Marvin 26.1 7 2026-09-18 -C18449 InChI InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3 C4H14N4S4 0 Marvin 26.1 7 2026-09-18 -C18449 InChIKey FROZIYRKKUFAOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18450 SMILE [Zn++].CC(CN=C(S)[S-])N=C(S)[S-] C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-18 -C18450 InChI InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2 C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-18 -C18450 InChIKey KKMLIVYBGSAJPM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18451 SMILE Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-18 -C18451 InChI InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-18 -C18451 InChIKey MLGCXEBRWGEOQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18452 SMILE CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1 C12H16O4S 0 Marvin 26.1 7 2026-09-18 -C18452 InChI InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 C12H16O4S 0 Marvin 26.1 7 2026-09-18 -C18452 InChIKey QGQSRQPXXMTJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18453 SMILE [Na].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-18 -C18453 InChI InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;/p-1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-18 -C18453 InChIKey MPOOECNQTZRJKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18454 SMILE CN=C(O)c1cc(Cl)cc(C)c1[NH+]=C([O-])c1cc(Br)nn1-c1ncccc1Cl C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-18 -C18454 InChI InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-18 -C18454 InChIKey PSOVNZZNOMJUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18455 SMILE CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-18 -C18455 InChI InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-18 -C18455 InChIKey CWFOCCVIPCEQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18456 SMILE CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 -C18456 InChI InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 -C18456 InChIKey UFNOUKDBUJZYDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18457 SMILE CN1CSC(=S)N(C)C1 C5H10N2S2 0 Marvin 26.1 7 2026-09-18 -C18457 InChI InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 C5H10N2S2 0 Marvin 26.1 7 2026-09-18 -C18457 InChIKey QAYICIQNSGETAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18458 SMILE Cc1c(Cl)cc(cc1Cl)-c1ccc([O-])nn1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-18 -C18458 InChI InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)/p-1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-18 -C18458 InChIKey UWQMKVBQKFHLCE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18459 SMILE CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-18 -C18459 InChI InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-18 -C18459 InChIKey BQYJATMQXGBDHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18460 SMILE CCOc1nc(ns1)C(Cl)(Cl)Cl C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-18 -C18460 InChI InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-18 -C18460 InChIKey KQTVWCSONPJJPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18461 SMILE Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1 C19H17ClN4 0 Marvin 26.1 7 2026-09-18 -C18461 InChI InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 C19H17ClN4 0 Marvin 26.1 7 2026-09-18 -C18461 InChIKey RQDJADAKIFFEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18462 SMILE FC1(F)Oc2cccc(c2O1)-c1c[nH]cc1C#N C12H6F2N2O2 0 Marvin 26.1 7 2026-09-18 -C18462 InChI InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H C12H6F2N2O2 0 Marvin 26.1 7 2026-09-18 -C18462 InChIKey MUJOIMFVNIBMKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18463 SMILE [O-]C(=NCC#N)c1cnccc1C(F)(F)F C9H5F3N3O -1 Marvin 26.1 7 2026-09-18 -C18463 InChI InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/p-1 C9H5F3N3O -1 Marvin 26.1 7 2026-09-18 -C18463 InChIKey RLQJEEJISHYWON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18464 SMILE [O-]C(=NCc1ncc(cc1Cl)C(F)(F)F)c1c(Cl)cccc1Cl C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-18 -C18464 InChI InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)/p-1 C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-18 -C18464 InChIKey GBOYJIHYACSLGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18465 SMILE CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-18 -C18465 InChI InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-18 -C18465 InChIKey VEVZCONIUDBCDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18466 SMILE CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C18466 InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-18 -C18466 InChIKey STMIIPIFODONDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18467 SMILE C[C@H]1[C@@H](SC(=O)N1C([O-])=NC1CCCCC1)c1ccc(Cl)cc1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-18 -C18467 InChI InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/p-1/t11-,15+/m0/s1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-18 -C18467 InChIKey XGWIJUOSCAQSSV-XHDPSFHLSA-M Marvin 26.1 7 2026-09-18 -C18468 SMILE Clc1ccc(CS\C(Cn2cncn2)=N/c2ccc(Cl)cc2Cl)cc1 C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-18 -C18468 InChI InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17- C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-18 -C18468 InChIKey AGKSTYPVMZODRV-QJOMJCCJSA-N Marvin 26.1 7 2026-09-18 -C18469 SMILE CCCSP(=O)(OCC)N1CCN(CC)\C1=N/C#N C11H21N4O2PS 0 Marvin 26.1 7 2026-09-18 -C18469 InChI InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+ C11H21N4O2PS 0 Marvin 26.1 7 2026-09-18 -C18469 InChIKey PPCUNNLZTNMXFO-ACCUITESSA-N Marvin 26.1 7 2026-09-18 -C18470 SMILE CCC1(CC2(CO2)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O C20H17ClO3 0 Marvin 26.1 7 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2026-09-18 -C18473 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -C18473 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 -C18474 SMILE Oc1ccc([O-])n[nH+]1 C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -C18474 InChI InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -C18474 InChIKey BGRDGMRNKXEXQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18475 SMILE [Cl-].C[N+]1(C)CCCCC1 C7H16ClN 0 Marvin 26.1 7 2026-09-18 -C18475 InChI InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1 C7H16ClN 0 Marvin 26.1 7 2026-09-18 -C18475 InChIKey VHOVSQVSAAQANU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18476 SMILE CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H22ClN3O 0 Marvin 26.1 7 2026-09-18 -C18476 InChI InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 C17H22ClN3O 0 Marvin 26.1 7 2026-09-18 -C18476 InChIKey XWPZUHJBOLQNMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18477 SMILE CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1 C15H17ClN4 0 Marvin 26.1 7 2026-09-18 -C18477 InChI InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 C15H17ClN4 0 Marvin 26.1 7 2026-09-18 -C18477 InChIKey HZJKXKUJVSEEFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18478 SMILE [O-]S([O-])(=O)=O.Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14N2O6S -2 Marvin 26.1 7 2026-09-18 -C18478 InChI InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)/p-2 C18H14N2O6S -2 Marvin 26.1 7 2026-09-18 -C18478 InChIKey YYVFXSYQSOZCOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18479 SMILE CC(C)(C)C(O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 -C18479 InChI InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-18 -C18479 InChIKey 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InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) C16H20F3N3OS 0 Marvin 26.1 7 2026-09-18 -C18482 InChIKey PFFIDZXUXFLSSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18483 SMILE C=CCOC1=NS(=O)(=O)c2ccccc12 C10H9NO3S 0 Marvin 26.1 7 2026-09-18 -C18483 InChI InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 C10H9NO3S 0 Marvin 26.1 7 2026-09-18 -C18483 InChIKey WHHIPMZEDGBUCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18484 SMILE FC(F)(F)c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)n1 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-18 -C18484 InChI InChI=1S/C18H14Cl4F3NO3/c19-12-9-11(27-8-5-15(21)22)10-13(20)17(12)29-7-2-6-28-16-4-1-3-14(26-16)18(23,24)25/h1,3-5,9-10H,2,6-8H2 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-18 -C18484 InChIKey UBSUICNYBBPFHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18485 SMILE COc1cc(OC)nc(Sc2cccc3C(C)OC(=O)c23)n1 C15H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C18485 InChI InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3 C15H14N2O4S 0 Marvin 26.1 7 2026-09-18 -C18485 InChIKey RRKHIAYNPVQKEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18486 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC C17H19N3O6 0 Marvin 26.1 7 2026-09-18 -C18486 InChI InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ C17H19N3O6 0 Marvin 26.1 7 2026-09-18 -C18486 InChIKey USSIUIGPBLPCDF-KEBDBYFISA-N Marvin 26.1 7 2026-09-18 -C18487 SMILE O=C1CCc2cccc3CCN1c23 C11H11NO 0 Marvin 26.1 7 2026-09-18 -C18487 InChI InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 C11H11NO 0 Marvin 26.1 7 2026-09-18 -C18487 InChIKey XRJLAOUDSILTFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18488 SMILE Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1 C23H30O4 0 Marvin 26.1 7 2026-09-18 -C18488 InChI InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 C23H30O4 0 Marvin 26.1 7 2026-09-18 -C18488 InChIKey GOLXNESZZPUPJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18489 SMILE CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 -C18489 InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 C16H22ClN3O 0 Marvin 26.1 7 2026-09-18 -C18489 InChIKey PXMNMQRDXWABCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18490 SMILE FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-18 -C18490 InChI InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-18 -C18490 InChIKey LQDARGUHUSPFNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18491 SMILE CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl C21H22ClN3O2 0 Marvin 26.1 7 2026-09-18 -C18491 InChI InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26) C21H22ClN3O2 0 Marvin 26.1 7 2026-09-18 -C18491 InChIKey WPALTCMYPARVNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18492 SMILE Cc1cccc2sc3nncn3c12 C9H7N3S 0 Marvin 26.1 7 2026-09-18 -C18492 InChI InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 C9H7N3S 0 Marvin 26.1 7 2026-09-18 -C18492 InChIKey DQJCHOQLCLEDLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18493 SMILE CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-18 -C18493 InChI InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-18 -C18493 InChIKey HSMVPDGQOIQYSR-KGENOOAVSA-N Marvin 26.1 7 2026-09-18 -C18494 SMILE CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 -C18494 InChI InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-18 -C18494 InChIKey YNWVFADWVLCOPU-MAUPQMMJSA-N Marvin 26.1 7 2026-09-18 -C18495 SMILE CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C C21H23F2NO2 0 Marvin 26.1 7 2026-09-18 -C18495 InChI InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 C21H23F2NO2 0 Marvin 26.1 7 2026-09-18 -C18495 InChIKey IXSZQYVWNJNRAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18496 SMILE CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18496 InChI InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18496 InChIKey CHNUNORXWHYHNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18497 SMILE CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C C16H22N4O3S 0 Marvin 26.1 7 2026-09-18 -C18497 InChI InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 C16H22N4O3S 0 Marvin 26.1 7 2026-09-18 -C18497 InChIKey HFEJHAAIJZXXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18498 SMILE CCN=C([O-])\N=C(/[O-])\C(=N\OC)\C#N C7H8N4O3 -2 Marvin 26.1 7 2026-09-18 -C18498 InChI InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/p-2/b11-5+ C7H8N4O3 -2 Marvin 26.1 7 2026-09-18 -C18498 InChIKey XERJKGMBORTKEO-VZUCSPMQSA-L Marvin 26.1 7 2026-09-18 -C18499 SMILE COCC(C)N(C(=O)CCl)c1c(C)csc1C C12H18ClNO2S 0 Marvin 26.1 7 2026-09-18 -C18499 InChI InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 C12H18ClNO2S 0 Marvin 26.1 7 2026-09-18 -C18499 InChIKey JLYFCTQDENRSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18500 SMILE CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C18500 InChI InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20) C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C18500 InChIKey ICWUMLXQKFTJMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18501 SMILE CCN(C1CCCCC1)C(=O)N1N=NN(C1=O)c1ccccc1Cl C16H20ClN5O2 0 Marvin 26.1 7 2026-09-18 -C18501 InChI InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3 C16H20ClN5O2 0 Marvin 26.1 7 2026-09-18 -C18501 InChIKey LLQPHQFNMLZJMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18502 SMILE CC(C)Oc1cccc(c1)[NH+]=C([O-])c1ccccc1C(F)(F)F C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 -C18502 InChI InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C17H16F3NO2 0 Marvin 26.1 7 2026-09-18 -C18502 InChIKey PTCGDEVVHUXTMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18503 SMILE CC1OC(C)(C)c2cccc([NH+]=C([O-])c3c(C)nn(C)c3Cl)c12 C17H20ClN3O2 0 Marvin 26.1 7 2026-09-18 -C18503 InChI InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22) C17H20ClN3O2 0 Marvin 26.1 7 2026-09-18 -C18503 InChIKey NRTLIYOWLVMQBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18504 SMILE CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 C18H24N2O4 0 Marvin 26.1 7 2026-09-18 -C18504 InChI InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) C18H24N2O4 0 Marvin 26.1 7 2026-09-18 -C18504 InChIKey PMHURSZHKKJGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18505 SMILE Cc1nc(c(s1)C([O-])=Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-18 -C18505 InChI InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)/p-1 C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-18 -C18505 InChIKey WOSNCVAPUOFXEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18506 SMILE CC(C)=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C C18H22O3 0 Marvin 26.1 7 2026-09-18 -C18506 InChI InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3 C18H22O3 0 Marvin 26.1 7 2026-09-18 -C18506 InChIKey FSYXMFXBRJFYBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18507 SMILE CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N C10H11ClN4 0 Marvin 26.1 7 2026-09-18 -C18507 InChI InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+ C10H11ClN4 0 Marvin 26.1 7 2026-09-18 -C18507 InChIKey WCXDHFDTOYPNIE-RIYZIHGNSA-N Marvin 26.1 7 2026-09-18 -C18508 SMILE C[NH+]=C(NCc1cnc(Cl)s1)N[N+]([O-])=O C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-18 -C18508 InChI InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1 C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-18 -C18508 InChIKey PGOOBECODWQEAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18509 SMILE C[NH+]=C(NCC1CCOC1)N[N+]([O-])=O C7H15N4O3 1 Marvin 26.1 7 2026-09-18 -C18509 InChI InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/p+1 C7H15N4O3 1 Marvin 26.1 7 2026-09-18 -C18509 InChIKey YKBZOVFACRVRJN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18510 SMILE CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C C19H24O3 0 Marvin 26.1 7 2026-09-18 -C18510 InChI InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C18510 InChIKey SMKRKQBMYOFFMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18511 SMILE CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O C11H15ClN4O2 0 Marvin 26.1 7 2026-09-18 -C18511 InChI InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ C11H15ClN4O2 0 Marvin 26.1 7 2026-09-18 -C18511 InChIKey CFRPSFYHXJZSBI-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 -C18512 SMILE Clc1ccc(CN2CCS\C2=N/C#N)cn1 C10H9ClN4S 0 Marvin 26.1 7 2026-09-18 -C18512 InChI InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- C10H9ClN4S 0 Marvin 26.1 7 2026-09-18 -C18512 InChIKey HOKKPVIRMVDYPB-UVTDQMKNSA-N Marvin 26.1 7 2026-09-18 -C18513 SMILE CN1COCN(Cc2cnc(Cl)s2)\C1=N\[N+]([O-])=O C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-18 -C18513 InChI InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-18 -C18513 InChIKey NWWZPOKUUAIXIW-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 -C18514 SMILE Clc1ccc(cc1)C(C(=O)[C-]1C(=O)c2ccccc2C1=O)c1ccccc1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-18 -C18514 InChI InChI=1S/C23H14ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19H/q-1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-18 -C18514 InChIKey ZBGJTRKXGCUUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18515 SMILE Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C C24H30N2O3 0 Marvin 26.1 7 2026-09-18 -C18515 InChI InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) C24H30N2O3 0 Marvin 26.1 7 2026-09-18 -C18515 InChIKey HPNSNYBUADCFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18516 SMILE [O-]C(Cc1ccccc1)=NC(=NOCC1CC1)c1c(F)c(F)ccc1C(F)(F)F C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-18 -C18516 InChI InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)/p-1 C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-18 -C18516 InChIKey ACMXQHFNODYQAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18517 SMILE COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C(C)(C)C C24H24F3NO4 0 Marvin 26.1 7 2026-09-18 -C18517 InChI InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 C24H24F3NO4 0 Marvin 26.1 7 2026-09-18 -C18517 InChIKey AWSZRJQNBMEZOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18518 SMILE C[C@@H](N=C([O-])C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-18 -C18518 InChI InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/p-1/t9-,12?/m1/s1 C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-18 -C18518 InChIKey YEJGPFZQLRMXOI-PKEIRNPWSA-M Marvin 26.1 7 2026-09-18 -C18519 SMILE CC(C)C(C)(N=C([O-])C(C)Oc1ccc(Cl)cc1Cl)C#N C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 -C18519 InChI InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/p-1 C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-18 -C18519 InChIKey IUOKJNROJISWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18520 SMILE Cc1cc(ccc1NC(=O)c1ccc(I)c(c1)C(O)=NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-18 -C18520 InChI InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35) C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-18 -C18520 InChIKey RKJQJYZYGJTNNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18521 SMILE [O-][N+](=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-18 -C18521 InChI InChI=1S/C13H6Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6H/q-1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-18 -C18521 InChIKey BYMLOJQZXZHSNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18522 SMILE COc1cc(CCN=C([O-])C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C C23H21ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18522 InChI InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/p-1 C23H21ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18522 InChIKey KWLVWJPJKJMCSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18523 SMILE [O-]\C(Nc1ccc(OC(F)(F)F)cc1)=N/N=C(/Cc1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-18 -C18523 InChI InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/p-1/b33-21- C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-18 -C18523 InChIKey MIFOMMKAVSCNKQ-HWIUFGAZSA-M Marvin 26.1 7 2026-09-18 -C18524 SMILE CC\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C C18H26O2 0 Marvin 26.1 7 2026-09-18 -C18524 InChI InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+ C18H26O2 0 Marvin 26.1 7 2026-09-18 -C18524 InChIKey YUGWDVYLFSETPE-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 -C18525 SMILE COc1cccc(C(O)=NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C C22H28N2O3 0 Marvin 26.1 7 2026-09-18 -C18525 InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) C22H28N2O3 0 Marvin 26.1 7 2026-09-18 -C18525 InChIKey QCAWEPFNJXQPAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18526 SMILE CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C C22H28N2O2 0 Marvin 26.1 7 2026-09-18 -C18526 InChI InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) C22H28N2O2 0 Marvin 26.1 7 2026-09-18 -C18526 InChIKey QYPNKSZPJQQLRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18527 SMILE CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C([O-])=O C15H11F3NO4 -1 Marvin 26.1 7 2026-09-18 -C18527 InChI InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1 C15H11F3NO4 -1 Marvin 26.1 7 2026-09-18 -C18527 InChIKey YUVKUEAFAVKILW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18528 SMILE Cc1cc(Cl)ccc1OCC([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 -C18528 InChI InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-18 -C18528 InChIKey WHKUVVPPKQRRBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18529 SMILE Cc1cc(Cl)ccc1OCCCC([O-])=O C11H12ClO3 -1 Marvin 26.1 7 2026-09-18 -C18529 InChI InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1 C11H12ClO3 -1 Marvin 26.1 7 2026-09-18 -C18529 InChIKey LLWADFLAOKUBDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18530 SMILE CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 -C18530 InChI InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-18 -C18530 InChIKey OSUHJPCHFDQAIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18531 SMILE CC(Oc1cc(Cl)c(C)c(Cl)c1)C([O-])=[NH+]c1ccccc1 C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C18531 InChI InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20) C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C18531 InChIKey RKEPXZFDMPAEAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18532 SMILE CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18532 InChI InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14) C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18532 InChIKey GLPZEHFBLBYFHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18533 SMILE OC(=N)Cc1cccc2ccccc12 C12H11NO 0 Marvin 26.1 7 2026-09-18 -C18533 InChI InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) C12H11NO 0 Marvin 26.1 7 2026-09-18 -C18533 InChIKey XFNJVKMNNVCYEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18534 SMILE [Na+].[O-]C(=O)Cc1cccc2ccccc12 C12H9NaO2 0 Marvin 26.1 7 2026-09-18 -C18534 InChI InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1 C12H9NaO2 0 Marvin 26.1 7 2026-09-18 -C18534 InChIKey CJUUXVFWKYRHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18535 SMILE CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O C24H32O4 0 Marvin 26.1 7 2026-09-18 -C18535 InChI InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 C24H32O4 0 Marvin 26.1 7 2026-09-18 -C18535 InChIKey QDRXWCAVUNHOGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18536 SMILE CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-18 -C18536 InChI InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-18 -C18536 InChIKey VIXCLRUCUMWJFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18537 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C(C)C C11H22N5S 1 Marvin 26.1 7 2026-09-18 -C18537 InChI InChI=1S/C11H20N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H-,12,13,14,15,16)/q-1/p+2 C11H22N5S 1 Marvin 26.1 7 2026-09-18 -C18537 InChIKey RJELEAPHULYWPB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C18538 SMILE CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O C15H26O3 0 Marvin 26.1 7 2026-09-18 -C18538 InChI InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 -C18538 InChIKey IPDFPNNPBMREIF-CHWSQXEVSA-N Marvin 26.1 7 2026-09-18 -C18539 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC(C)SCC)CC1=O C17H28NO3S -1 Marvin 26.1 7 2026-09-18 -C18539 InChI InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/p-1/b18-14+ C17H28NO3S -1 Marvin 26.1 7 2026-09-18 -C18539 InChIKey CSPPKDPQLUUTND-NBVRZTHBSA-M Marvin 26.1 7 2026-09-18 -C18540 SMILE CC\C(=N/OC\C=C\Cl)C1=C([O-])CC(CC1=O)C1CCOCC1 C17H23ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18540 InChI InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/p-1/b6-3+,19-14+ C17H23ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18540 InChIKey IOYNQIMAUDJVEI-BMVIKAAMSA-M Marvin 26.1 7 2026-09-18 -C18541 SMILE CCOC(=O)C1CC(=O)C(=C([O-])C2CC2)C(=O)C1 C13H15O5 -1 Marvin 26.1 7 2026-09-18 -C18541 InChI InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/p-1/b12-11- C13H15O5 -1 Marvin 26.1 7 2026-09-18 -C18541 InChIKey RVKCCVTVZORVGD-QXMHVHEDSA-M Marvin 26.1 7 2026-09-18 -C18542 SMILE CSC1=NC(NC([N-]1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5S 1 Marvin 26.1 7 2026-09-18 -C18542 InChI InChI=1S/C10H18N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5S 1 Marvin 26.1 7 2026-09-18 -C18542 InChIKey JNXRNKFNXNCUEI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C18543 SMILE NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1 C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-18 -C18543 InChI InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30) C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-18 -C18543 InChIKey AOQMRUTZEYVDIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18544 SMILE C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-18 -C18544 InChI InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-18 -C18544 InChIKey YABFPHSQTSFWQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18545 SMILE Cc1nn(C)c(\C(OC(=O)C(C)(C)C)=C(/C#N)c2ccc(cc2)C(C)(C)C)c1C C24H31N3O2 0 Marvin 26.1 7 2026-09-18 -C18545 InChI InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19- C24H31N3O2 0 Marvin 26.1 7 2026-09-18 -C18545 InChIKey APJLTUBHYCOZJI-VZCXRCSSSA-N Marvin 26.1 7 2026-09-18 -C18546 SMILE [O-]c1c(I)cc(cc1I)C#N C7H2I2NO -1 Marvin 26.1 7 2026-09-18 -C18546 InChI InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2I2NO -1 Marvin 26.1 7 2026-09-18 -C18546 InChIKey NRXQIUSYPAHGNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18547 SMILE [O-]C(=[NH+]c1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18547 InChI InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18547 InChIKey WYEMLYFITZORAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18548 SMILE CC(C)Oc1cccc(c1)[NH+]=C(O)c1ccccc1C C17H20NO2 1 Marvin 26.1 7 2026-09-18 -C18548 InChI InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)/p+1 C17H20NO2 1 Marvin 26.1 7 2026-09-18 -C18548 InChIKey BCTQJXQXJVLSIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18549 SMILE Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1 C19H11F5N2O2 0 Marvin 26.1 7 2026-09-18 -C18549 InChI InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) C19H11F5N2O2 0 Marvin 26.1 7 2026-09-18 -C18549 InChIKey WYEHFWKAOXOVJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18550 SMILE Cc1nnsc1C([O-])=[NH+]c1ccc(C)c(Cl)c1 C11H10ClN3OS 0 Marvin 26.1 7 2026-09-18 -C18550 InChI InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16) C11H10ClN3OS 0 Marvin 26.1 7 2026-09-18 -C18550 InChIKey VJQYLJSMBWXGDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18551 SMILE Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-18 -C18551 InChI InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-18 -C18551 InChIKey IPENDKRRWFURRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18552 SMILE CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-18 -C18552 InChI InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-18 -C18552 InChIKey FNELVJVBIYMIMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18553 SMILE CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl C21H24Cl2O4 0 Marvin 26.1 7 2026-09-18 -C18553 InChI InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 C21H24Cl2O4 0 Marvin 26.1 7 2026-09-18 -C18553 InChIKey DTDSAWVUFPGDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18554 SMILE CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-18 -C18554 InChI InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-18 -C18554 InChIKey APTZNLHMIGJTEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18555 SMILE Cc1nn(C)c(OCC(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)c(C)c1Cl C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18555 InChI InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18555 InChIKey JDWQITFHZOBBFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18556 SMILE Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18556 InChI InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-18 -C18556 InChIKey FKERUJTUOYLBKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18557 SMILE C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C C31H44O7 0 Marvin 26.1 7 2026-09-18 -C18557 InChI InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1 C31H44O7 0 Marvin 26.1 7 2026-09-18 -C18557 InChIKey ZLBGSRMUSVULIE-GSMJGMFJSA-N Marvin 26.1 7 2026-09-18 -C18558 SMILE CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 C22H17N3O5 0 Marvin 26.1 7 2026-09-18 -C18558 InChI InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ C22H17N3O5 0 Marvin 26.1 7 2026-09-18 -C18558 InChIKey WFDXOXNFNRHQEC-GHRIWEEISA-N Marvin 26.1 7 2026-09-18 -C18559 SMILE CO\N=C(\C(\[O-])=N\C)/c1ccccc1Oc1ccccc1 C16H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C18559 InChI InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/p-1/b18-15+ C16H15N2O3 -1 Marvin 26.1 7 2026-09-18 -C18559 InChIKey HIIRDDUVRXCDBN-OBGWFSINSA-M Marvin 26.1 7 2026-09-18 -C18560 SMILE CO\N=C(/C)\C(=N/OC)\C(\C)=N\OCc1ccccc1\C(=N/OC)\C(\[O-])=N\C C18H24N5O5 -1 Marvin 26.1 7 2026-09-18 -C18560 InChI InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/p-1/b20-12+,21-13+,22-16+,23-17+ C18H24N5O5 -1 Marvin 26.1 7 2026-09-18 -C18560 InChIKey JHIPUJPTQJYEQK-ZLHHXESBSA-M Marvin 26.1 7 2026-09-18 -C18561 SMILE CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-18 -C18561 InChI InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-18 -C18561 InChIKey HZRSNVGNWUDEFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18562 SMILE CO\N=C(\C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F C20H19F3N2O4 0 Marvin 26.1 7 2026-09-18 -C18562 InChI InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ C20H19F3N2O4 0 Marvin 26.1 7 2026-09-18 -C18562 InChIKey ONCZDRURRATYFI-TVJDWZFNSA-N Marvin 26.1 7 2026-09-18 -C18563 SMILE C[NH+](C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-18 -C18563 InChI InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-18 -C18563 InChIKey YFXPPSKYMBTNAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18564 SMILE CC(C)[NH3+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C6H16N2O5P -1 Marvin 26.1 7 2026-09-18 -C18564 InChI InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3/p-1 C6H16N2O5P -1 Marvin 26.1 7 2026-09-18 -C18564 InChIKey ZEKANFGSDXODPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18565 SMILE [NH4+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H10N2O5P -1 Marvin 26.1 7 2026-09-18 -C18565 InChI InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3/p-1 C3H10N2O5P -1 Marvin 26.1 7 2026-09-18 -C18565 InChIKey PDYXIVPKOMYDOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18566 SMILE [Ca++].OO CaH2O2 2 Marvin 26.1 7 2026-09-18 -C18566 InChI InChI=1S/Ca.H2O2/c;1-2/h;1-2H/q+2; CaH2O2 2 Marvin 26.1 7 2026-09-18 -C18566 InChIKey NAJARLGMAORUCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18567 SMILE [Tl+].[Tl+].[O-]S([O-])(=O)=O O4STl2 0 Marvin 26.1 7 2026-09-18 -C18567 InChI InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2 O4STl2 0 Marvin 26.1 7 2026-09-18 -C18567 InChIKey YTQVHRVITVLIRD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18568 SMILE CC([O-])=O.CC([O-])=O.CC([O-])=O.NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C24H53N7O6 0 Marvin 26.1 7 2026-09-18 -C18568 InChI InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4) C24H53N7O6 0 Marvin 26.1 7 2026-09-18 -C18568 InChIKey FKWDSATZSMJRLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18569 SMILE COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-18 -C18569 InChI InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-18 -C18569 InChIKey VBCVPMMZEGZULK-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -C18570 SMILE NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 C10H8ClN3O 0 Marvin 26.1 7 2026-09-18 -C18570 InChI InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 C10H8ClN3O 0 Marvin 26.1 7 2026-09-18 -C18570 InChIKey WYKYKTKDBLFHCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18571 SMILE CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C18571 InChI InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C18571 InChIKey FCOHEOSCARXMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18572 SMILE [O-]C(=O)\C=C\C([O-])=O.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1 C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-18 -C18572 InChI InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;;2-1+ C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-18 -C18572 InChIKey IKNXXTIMVROREQ-WXXKFALUSA-L Marvin 26.1 7 2026-09-18 -C18573 SMILE CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-18 -C18573 InChI InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-18 -C18573 InChIKey YXKMMRDKEKCERS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18574 SMILE O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)c2ccccc12 C14H4N2O2S2 0 Marvin 26.1 7 2026-09-18 -C18574 InChI InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H C14H4N2O2S2 0 Marvin 26.1 7 2026-09-18 -C18574 InChIKey PYZSVQVRHDXQSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18575 SMILE c1ccc2nccnc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 -C18575 InChI InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-18 -C18575 InChIKey XSCHRSMBECNVNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18576 SMILE Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl C14H8Cl2N4 0 Marvin 26.1 7 2026-09-18 -C18576 InChI InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H C14H8Cl2N4 0 Marvin 26.1 7 2026-09-18 -C18576 InChIKey UXADOQPNKNTIHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18577 SMILE C1C[n+]2ccccc2-c2cccc[n+]12 C12H12N2 2 Marvin 26.1 7 2026-09-18 -C18577 InChI InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 C12H12N2 2 Marvin 26.1 7 2026-09-18 -C18577 InChIKey SYJFEGQWDCRVNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18578 SMILE [O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-18 -C18578 InChI InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-18 -C18578 InChIKey UZCGKGPEKUCDTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18579 SMILE C\C(=N\Nc1nc(C)cc(C)n1)c1ccccc1C C15H18N4 0 Marvin 26.1 7 2026-09-18 -C18579 InChI InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13- C15H18N4 0 Marvin 26.1 7 2026-09-18 -C18579 InChIKey GOWLARCWZRESHU-AQTBWJFISA-N Marvin 26.1 7 2026-09-18 -C18580 SMILE FC(F)Sc1c(NCc2ccccn2)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-18 -C18580 InChI InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-18 -C18580 InChIKey MWMQNVGAHVXSPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18581 SMILE CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-18 -C18581 InChI InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-18 -C18581 InChIKey BREATYVWRHIPIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18582 SMILE CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O C14H21N3O4 0 Marvin 26.1 7 2026-09-18 -C18582 InChI InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 C14H21N3O4 0 Marvin 26.1 7 2026-09-18 -C18582 InChIKey SPNQRCTZKIBOAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18583 SMILE COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(Cl)cc1 C21H22ClNO4 0 Marvin 26.1 7 2026-09-18 -C18583 InChI InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ C21H22ClNO4 0 Marvin 26.1 7 2026-09-18 -C18583 InChIKey QNBTYORWCCMPQP-NBVRZTHBSA-N Marvin 26.1 7 2026-09-18 -C18584 SMILE NC1=C(Cl)C(=O)c2ccccc2C1=O C10H6ClNO2 0 Marvin 26.1 7 2026-09-18 -C18584 InChI InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2 C10H6ClNO2 0 Marvin 26.1 7 2026-09-18 -C18584 InChIKey OBLNWSCLAYSJJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18585 SMILE C[N+](C)(C)CCCl C5H13ClN 1 Marvin 26.1 7 2026-09-18 -C18585 InChI InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 C5H13ClN 1 Marvin 26.1 7 2026-09-18 -C18585 InChIKey JUZXDNPBRPUIOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18586 SMILE [Ca++].[O-]C=O.[O-]C=O C2H2CaO4 0 Marvin 26.1 7 2026-09-18 -C18586 InChI InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2 C2H2CaO4 0 Marvin 26.1 7 2026-09-18 -C18586 InChIKey CBOCVOKPQGJKKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18587 SMILE CN=C=S C2H3NS 0 Marvin 26.1 7 2026-09-18 -C18587 InChI InChI=1S/C2H3NS/c1-3-2-4/h1H3 C2H3NS 0 Marvin 26.1 7 2026-09-18 -C18587 InChIKey LGDSHSYDSCRFAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18588 SMILE [Na+].[O-]C(=O)CF C2H2FNaO2 0 Marvin 26.1 7 2026-09-18 -C18588 InChI InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1 C2H2FNaO2 0 Marvin 26.1 7 2026-09-18 -C18588 InChIKey JGFYQVQAXANWJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18589 SMILE COc1ccc(cc1NN=C([O-])OC(C)C)-c1ccccc1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-18 -C18589 InChI InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/p-1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-18 -C18589 InChIKey VHLKTXFWDRXILV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18590 SMILE CC1=NN=C([O-])N(C1)\N=C\c1cccnc1 C10H10N5O -1 Marvin 26.1 7 2026-09-18 -C18590 InChI InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/p-1/b12-6+ C10H10N5O -1 Marvin 26.1 7 2026-09-18 -C18590 InChIKey QHMTXANCGGJZRX-WUXMJOGZSA-M Marvin 26.1 7 2026-09-18 -C18591 SMILE CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cccc(Oc2ccccc2)c1 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 -C18591 InChI InChI=1S/C22H18N2O4/c1-22(16-9-8-14-19(15-16)27-18-12-6-3-7-13-18)20(25)24(21(26)28-22)23-17-10-4-2-5-11-17/h2-15,23H,1H3 C22H18N2O4 0 Marvin 26.1 7 2026-09-18 -C18591 InChIKey IUNUPHVWZMSNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18592 SMILE CC(C)=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(Cl)cc1F C17H17ClFNO4 0 Marvin 26.1 7 2026-09-18 -C18592 InChI 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2026-09-18 -C18604 InChI InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) C12H10ClN3O 0 Marvin 26.1 7 2026-09-18 -C18604 InChIKey GPXLRLUVLMHHIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18605 SMILE CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1 C20H19NO3 0 Marvin 26.1 7 2026-09-18 -C18605 InChI InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 C20H19NO3 0 Marvin 26.1 7 2026-09-18 -C18605 InChIKey NHDHVHZZCFYRSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18606 SMILE [K+].OC([O-])=O CHKO3 0 Marvin 26.1 7 2026-09-18 -C18606 InChI InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 CHKO3 0 Marvin 26.1 7 2026-09-18 -C18606 InChIKey TYJJADVDDVDEDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18607 SMILE CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1 C20H20FNO4 0 Marvin 26.1 7 2026-09-18 -C18607 InChI InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 C20H20FNO4 0 Marvin 26.1 7 2026-09-18 -C18607 InChIKey TYIYMOAHACZAMQ-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -C18608 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C18608 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C18608 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -C18609 SMILE CCSC(C)CC1CC([O-])=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1 C17H25ClNO3S -1 Marvin 26.1 7 2026-09-18 -C18609 InChI InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/p-1/b7-6+,19-14+ C17H25ClNO3S -1 Marvin 26.1 7 2026-09-18 -C18609 InChIKey SILSDTWXNBZOGF-KUZBFYBWSA-M Marvin 26.1 7 2026-09-18 -C18610 SMILE [NH4+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H63NO16 -2 Marvin 26.1 7 2026-09-18 -C18610 InChI InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 C42H63NO16 -2 Marvin 26.1 7 2026-09-18 -C18610 InChIKey ILRKKHJEINIICQ-OOFFSTKBSA-L Marvin 26.1 7 2026-09-18 -C18611 SMILE Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl C8H2Cl4O2 0 Marvin 26.1 7 2026-09-18 -C18611 InChI InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 C8H2Cl4O2 0 Marvin 26.1 7 2026-09-18 -C18611 InChIKey NMWKWBPNKPGATC-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1 C21H18O8 0 Marvin 26.1 7 2026-09-18 -C18631 InChIKey WCKNDRCJQZCZLO-SAZGQGMLSA-N Marvin 26.1 7 2026-09-18 -C18632 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O C21H18O9 0 Marvin 26.1 7 2026-09-18 -C18632 InChI InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 C21H18O9 0 Marvin 26.1 7 2026-09-18 -C18632 InChIKey ZBSRQGXAWDQXFX-VQDICGIKSA-N Marvin 26.1 7 2026-09-18 -C18633 SMILE CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC C39H50NO16 1 Marvin 26.1 7 2026-09-18 -C18633 InChI InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1 C39H50NO16 1 Marvin 26.1 7 2026-09-18 -C18633 InChIKey KGTDRFCXGRULNK-JYOBTZKQSA-O Marvin 26.1 7 2026-09-18 -C18634 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C30H36NO10 1 Marvin 26.1 7 2026-09-18 -C18634 InChI InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17-,19-,20-,24-,25+,30+/m0/s1 C30H36NO10 1 Marvin 26.1 7 2026-09-18 -C18634 InChIKey LJZPVWKMAYDYAS-QKKPTTNWSA-O Marvin 26.1 7 2026-09-18 -C18635 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-18 -C18635 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-18 -C18635 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-18 -C18636 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C18636 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -C18636 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-18 -C18637 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-18 -C18637 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-18 -C18637 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-18 -C18638 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H54NO15 1 Marvin 26.1 7 2026-09-18 -C18638 InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H54NO15 1 Marvin 26.1 7 2026-09-18 -C18638 InChIKey USZYSDMBJDPRIF-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 -C18639 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-18 -C18639 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 -C18639 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 -C18640 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C30H36NO11 1 Marvin 26.1 7 2026-09-18 -C18640 InChI InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/p+1/t12-,14-,16-,17-,23-,24+,30+/m0/s1 C30H36NO11 1 Marvin 26.1 7 2026-09-18 -C18640 InChIKey CVACSAHKWDLUII-DTNVTZSYSA-O Marvin 26.1 7 2026-09-18 -C18641 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C29H33NO11 0 Marvin 26.1 7 2026-09-18 -C18641 InChI InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H33NO11 0 Marvin 26.1 7 2026-09-18 -C18641 InChIKey SDXUZQDREOXYJX-FUXNZPHBSA-N Marvin 26.1 7 2026-09-18 -C18642 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O C28H34NO10 1 Marvin 26.1 7 2026-09-18 -C18642 InChI InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/p+1/t11-,13-,15-,16-,22+,27+,28+/m0/s1 C28H34NO10 1 Marvin 26.1 7 2026-09-18 -C18642 InChIKey HINUXGZHCXYZMB-DJNFHWKQSA-O Marvin 26.1 7 2026-09-18 -C18643 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C18643 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C18643 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-18 -C18644 SMILE CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-18 -C18644 InChI InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-18 -C18644 InChIKey RQVGAIADHNPSME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18645 SMILE CSC(C)C(\C)=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-18 -C18645 InChI 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2026-09-18 -C18779 InChIKey HUBANNPOLNYSAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18780 SMILE CCSC(=O)N(CC)C1CCCCC1 C11H21NOS 0 Marvin 26.1 7 2026-09-18 -C18780 InChI InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 C11H21NOS 0 Marvin 26.1 7 2026-09-18 -C18780 InChIKey DFCAFRGABIXSDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18781 SMILE CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1[NH+]=C([S-])NC(C)(C)C C23H32N2OS 0 Marvin 26.1 7 2026-09-18 -C18781 InChI InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) C23H32N2OS 0 Marvin 26.1 7 2026-09-18 -C18781 InChIKey WOWBFOBYOAGEEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18782 SMILE ClC(Cl)C(=O)N(CC=C)CC=C C8H11Cl2NO 0 Marvin 26.1 7 2026-09-18 -C18782 InChI InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2 C8H11Cl2NO 0 Marvin 26.1 7 2026-09-18 -C18782 InChIKey YRMLFORXOOIJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18783 SMILE 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Marvin 26.1 7 2026-09-18 -C18786 InChI InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3/p+1 C18H36NO 1 Marvin 26.1 7 2026-09-18 -C18786 InChIKey JMXKCYUTURMERF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18787 SMILE CC(C[NH+]1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C C20H34NO 1 Marvin 26.1 7 2026-09-18 -C18787 InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/t15?,16-,17+ C20H34NO 1 Marvin 26.1 7 2026-09-18 -C18787 InChIKey RYAUSSKQMZRMAI-ALOPSCKCSA-O Marvin 26.1 7 2026-09-18 -C18788 SMILE C[C@@H](N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 -C18788 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 -C18788 InChIKey YQVMVCCFZCMYQB-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -C18789 SMILE CCOP([O-])(=O)C([O-])=N C3H6NO4P -2 Marvin 26.1 7 2026-09-18 -C18789 InChI InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-18 -C18789 InChIKey UCHDFLNGIZUADY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18790 SMILE CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 -C18790 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-18 -C18790 InChIKey INISTDXBRIBGOC-XMMISQBUSA-N Marvin 26.1 7 2026-09-18 -C18791 SMILE CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 C18H19ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18791 InChI InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) C18H19ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18791 InChIKey CNKHSLKYRMDDNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18792 SMILE CN(C([O-])=[NH+]C(C)(C)c1ccccc1)c1ccccc1 C17H20N2O 0 Marvin 26.1 7 2026-09-18 -C18792 InChI InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20) C17H20N2O 0 Marvin 26.1 7 2026-09-18 -C18792 InChIKey FMINYZXVCTYSNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18793 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -C18793 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -C18793 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18794 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18794 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C18794 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18795 SMILE CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O C17H25NO2 0 Marvin 26.1 7 2026-09-18 -C18795 InChI InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 C17H25NO2 0 Marvin 26.1 7 2026-09-18 -C18795 InChIKey WLLGXSLBOPFWQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18796 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -C18796 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 -C18796 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -C18797 SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 -C18798 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=NC(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 -C18798 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19?,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 -C18798 InChIKey CDZYMIMBOQKLDJ-JBUMLGOFSA-J Marvin 26.1 7 2026-09-18 -C18799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 -C18799 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-18 -C18799 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-18 -C18800 SMILE Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl C14H16ClNO3 0 Marvin 26.1 7 2026-09-18 -C18800 InChI InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 C14H16ClNO3 0 Marvin 26.1 7 2026-09-18 -C18800 InChIKey OWDLFBLNMPCXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18801 SMILE CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H15Cl2N3 0 Marvin 26.1 7 2026-09-18 -C18801 InChI InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 C13H15Cl2N3 0 Marvin 26.1 7 2026-09-18 -C18801 InChIKey WKBPZYKAUNRMKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18802 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 -C18802 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-18 -C18802 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-18 -C18803 SMILE CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C18803 InChI InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 -C18803 InChIKey JTZCTMAVMHRNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18804 SMILE CO\N=C(\Cc1cccnc1)c1ccc(Cl)cc1Cl C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18804 InChI InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14- C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18804 InChIKey CKPCAYZTYMHQEX-JXAWBTAJSA-N Marvin 26.1 7 2026-09-18 -C18805 SMILE [Na+].COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-18 -C18805 InChI InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-18 -C18805 InChIKey CNILNQMBAHKMFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18806 SMILE [O-]C(=O)c1c(Cl)ccc2cc(Cl)cnc12 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C18806 InChI InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C18806 InChIKey FFSSWMQPCJRCRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18807 SMILE CCOC(=O)OC1=C(C([O-])=N[C@@]11CC[C@@H](CC1)OC)c1cc(C)ccc1C C21H26NO5 -1 Marvin 26.1 7 2026-09-18 -C18807 InChI InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/p-1/t15-,21+ C21H26NO5 -1 Marvin 26.1 7 2026-09-18 -C18807 InChIKey CLSVJBIHYWPGQY-GGYDESQDSA-M Marvin 26.1 7 2026-09-18 -C18808 SMILE [Na+].[O-]C(=O)C(Cl)(Cl)Cl C2Cl3NaO2 0 Marvin 26.1 7 2026-09-18 -C18808 InChI InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1 C2Cl3NaO2 0 Marvin 26.1 7 2026-09-18 -C18808 InChIKey SAQSTQBVENFSKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18809 SMILE COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-18 -C18809 InChI InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-18 -C18809 InChIKey WWJZWCUNLNYYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18810 SMILE CCN=C1[N-]C(NC(C)(C)C)=[NH+]C(Cl)=N1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 -C18810 InChI InChI=1S/C9H15ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H-,11,12,13,14,15)/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 -C18810 InChIKey BNFYOTNDSQIDAQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18811 SMILE CCN=C1N=C([N-]C(NC(C)(C)C)=[NH+]1)SC C10H19N5S 0 Marvin 26.1 7 2026-09-18 -C18811 InChI InChI=1S/C10H18N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H-,11,12,13,14,15)/q-1/p+1 C10H19N5S 0 Marvin 26.1 7 2026-09-18 -C18811 InChIKey KNGGFYWDJZXXQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18812 SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-18 -C18812 InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-18 -C18812 InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18813 SMILE CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-18 -C18813 InChI InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-18 -C18813 InChIKey MWBPRDONLNQCFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18814 SMILE CCN=C1[N-]C(=[NH+]C(Cl)=N1)N(CC)CC C9H16ClN5 0 Marvin 26.1 7 2026-09-18 -C18814 InChI InChI=1S/C9H15ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-18 -C18814 InChIKey IUKVCQQAOFLVCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18815 SMILE CC1(C)CC\C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H20ClN3O 0 Marvin 26.1 7 2026-09-18 -C18815 InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9- 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InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 C15H16F5NO2S2 0 Marvin 26.1 7 2026-09-18 -C18826 InChIKey YUBJPYNSGLJZPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18827 SMILE CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H14F3N3O4 0 Marvin 26.1 7 2026-09-18 -C18827 InChI InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 C13H14F3N3O4 0 Marvin 26.1 7 2026-09-18 -C18827 InChIKey PTFJIKYUEPWBMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18828 SMILE CCCCC1=C(C)NC(N=C1[O-])=[NH+]CC C11H19N3O 0 Marvin 26.1 7 2026-09-18 -C18828 InChI InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) C11H19N3O 0 Marvin 26.1 7 2026-09-18 -C18828 InChIKey BBXXLROWFHWFQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18829 SMILE CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C C13H18O5S 0 Marvin 26.1 7 2026-09-18 -C18829 InChI 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CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@H]1OC C46H80N2O15 2 Marvin 26.1 7 2026-09-18 -C18844 InChI InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/p+2/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1 C46H80N2O15 2 Marvin 26.1 7 2026-09-18 -C18844 InChIKey HSZLKTCKAYXVBX-LYIMTGTFSA-P Marvin 26.1 7 2026-09-18 -C18845 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO12 1 Marvin 26.1 7 2026-09-18 -C18845 InChI InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/p+1/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO12 1 Marvin 26.1 7 2026-09-18 -C18845 InChIKey QABCJBNUVVMWAL-QBPANRIESA-O Marvin 26.1 7 2026-09-18 -C18846 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-18 -C18846 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1 C20H30O5 0 Marvin 26.1 7 2026-09-18 -C18848 InChIKey LCZVAZIKJSPLAY-GLVZILGKSA-N Marvin 26.1 7 2026-09-18 -C18849 SMILE CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-18 -C18849 InChI InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-18 -C18849 InChIKey PWNAWOCHVWERAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18850 SMILE COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-18 -C18850 InChI InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-18 -C18850 InChIKey QZXATCCPQKOEIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18851 SMILE 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C19H14F3NO 0 Marvin 26.1 7 2026-09-18 -C18857 InChI InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 C19H14F3NO 0 Marvin 26.1 7 2026-09-18 -C18857 InChIKey YWBVHLJPRPCRSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18858 SMILE Nc1c(Cl)c(F)nc(OCC([O-])=O)c1Cl C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-18 -C18858 InChI InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/p-1 C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-18 -C18858 InChIKey MEFQWPUMEMWTJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18859 SMILE [O-]C(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-18 -C18859 InChI InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/p-1/b17-13- C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-18 -C18859 InChIKey XWROTTLWMHCFEC-LGMDPLHJSA-M Marvin 26.1 7 2026-09-18 -C18860 SMILE ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O C9H4Cl3NO2S 0 Marvin 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InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3 C10H22OS 0 Marvin 26.1 7 2026-09-18 -C18863 InChIKey KXPXKNBDCUOENF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18864 SMILE CC(C)C1(C)NC(=NC1=O)c1ncccc1C([O-])=O C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 -C18864 InChI InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1 C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 -C18864 InChIKey CLQMBPJKHLGMQK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18865 SMILE CCc1cnc(C2=NC(=O)C(C)(N2)C(C)C)c(c1)C([O-])=O C15H18N3O3 -1 Marvin 26.1 7 2026-09-18 -C18865 InChI InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/p-1 C15H18N3O3 -1 Marvin 26.1 7 2026-09-18 -C18865 InChIKey XVOKUMIPKHGGTN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18866 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=NC(C)c1ccc(C)cc1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-18 -C18866 InChI InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/p-2/t14?,16-/m0/s1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-18 -C18866 InChIKey NWUWYYSKZYIQAE-WMCAAGNKSA-L Marvin 26.1 7 2026-09-18 -C18867 SMILE COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-18 -C18867 InChI InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-18 -C18867 InChIKey VGHPMIFEKOFHHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18868 SMILE CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 C17H21NO2 0 Marvin 26.1 7 2026-09-18 -C18868 InChI InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 C17H21NO2 0 Marvin 26.1 7 2026-09-18 -C18868 InChIKey WXZVAROIGSFCFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18869 SMILE [O-]C(=O)c1ccccc1C([O-])=[NH+]c1cccc2ccccc12 C18H12NO3 -1 Marvin 26.1 7 2026-09-18 -C18869 InChI InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1 C18H12NO3 -1 Marvin 26.1 7 2026-09-18 -C18869 InChIKey JXTHEWSKYLZVJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18870 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 -C18870 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 -C18870 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -C18871 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -C18871 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -C18871 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -C18872 SMILE C[Se+](C)C C3H9Se 1 Marvin 26.1 7 2026-09-18 -C18872 InChI InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 C3H9Se 1 Marvin 26.1 7 2026-09-18 -C18872 InChIKey BWJVPBNHAHLFAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18873 SMILE CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C C14H17NO6 0 Marvin 26.1 7 2026-09-18 -C18873 InChI InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 C14H17NO6 0 Marvin 26.1 7 2026-09-18 -C18873 InChIKey VJAWBEFMCIINFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18874 SMILE CNC1=C(Cl)C(=O)N(N=C1)c1cccc(c1)C(F)(F)F C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 -C18874 InChI InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 -C18874 InChIKey NVGOPFQZYCNLDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18875 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-18 -C18875 InChI InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/p-1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-18 -C18875 InChIKey NJPPVKZQTLUDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18876 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-18 -C18876 InChI InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/p-1 C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-18 -C18876 InChIKey YTYGAJLZOJPJGH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18877 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O C12H18N4O6S 0 Marvin 26.1 7 2026-09-18 -C18877 InChI InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) C12H18N4O6S 0 Marvin 26.1 7 2026-09-18 -C18877 InChIKey UNAHYJYOSSSJHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18878 SMILE N#C\C(=N\OCC1OCCO1)c1ccccc1 C12H12N2O3 0 Marvin 26.1 7 2026-09-18 -C18878 InChI InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11- C12H12N2O3 0 Marvin 26.1 7 2026-09-18 -C18878 InChIKey WFVUIONFJOAYPK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-18 -C18879 SMILE [Cu++].Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-18 -C18879 InChI InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-18 -C18879 InChIKey YXLXNENXOJSQEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18880 SMILE CCCCOCCOCCOCc1cc2OCOc2cc1CCC C19H30O5 0 Marvin 26.1 7 2026-09-18 -C18880 InChI InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 C19H30O5 0 Marvin 26.1 7 2026-09-18 -C18880 InChIKey FIPWRIJSWJWJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18881 SMILE CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-18 -C18881 InChI InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-18 -C18881 InChIKey OQMBBFQZGJFLBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18882 SMILE CCCC(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -C18882 InChI InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -C18882 InChIKey WGVWLKXZBUVUAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18883 SMILE [O-]C(NS(=O)(=O)c1ccccc1C([O-])=O)=Nc1nc(OC(F)F)cc(OC(F)F)n1 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-18 -C18883 InChI InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)/p-2 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-18 -C18883 InChIKey GPGLBXMQFQQXDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18884 SMILE CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H17F3N4O4 0 Marvin 26.1 7 2026-09-18 -C18884 InChI InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 C13H17F3N4O4 0 Marvin 26.1 7 2026-09-18 -C18884 InChIKey RSVPPPHXAASNOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18885 SMILE CCCOC([O-])=NCCC[NH+](C)C C9H20N2O2 0 Marvin 26.1 7 2026-09-18 -C18885 InChI InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) C9H20N2O2 0 Marvin 26.1 7 2026-09-18 -C18885 InChIKey WZZLDXDUQPOXNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18886 SMILE C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C C22H22ClN3O5 0 Marvin 26.1 7 2026-09-18 -C18886 InChI InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 C22H22ClN3O5 0 Marvin 26.1 7 2026-09-18 -C18886 InChIKey FROBCXTULYFHEJ-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 -C18887 SMILE CC(C)OC([O-])=[NH+]c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 -C18887 InChI InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 -C18887 InChIKey VXPLXMJHHKHSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18888 SMILE OC(CN1NC=NC1=S)(Cc1ccccc1Cl)C1(Cl)CC1 C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-18 -C18888 InChI InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-18 -C18888 InChIKey MNHVNIJQQRJYDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18889 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)C([O-])=O)n1 C12H12N6O7S -2 Marvin 26.1 7 2026-09-18 -C18889 InChI InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)/p-2 C12H12N6O7S -2 Marvin 26.1 7 2026-09-18 -C18889 InChIKey VXMNDQDDWDDKOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18890 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C([O-])=O C16H16N3O6 -1 Marvin 26.1 7 2026-09-18 -C18890 InChI InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/p-1/b19-9+ C16H16N3O6 -1 Marvin 26.1 7 2026-09-18 -C18890 InChIKey DEIKMOQTJBGGAX-DJKKODMXSA-M Marvin 26.1 7 2026-09-18 -C18891 SMILE Cc1cnc2c(C([O-])=O)c(Cl)ccc2c1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18891 InChI InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/p-1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18891 InChIKey ALZOLUNSQWINIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18892 SMILE Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-18 -C18892 InChI InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-18 -C18892 InChIKey WRPIRSINYZBGPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18893 SMILE C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C9H16NO5Se -1 Marvin 26.1 7 2026-09-18 -C18893 InChI InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H16NO5Se -1 Marvin 26.1 7 2026-09-18 -C18893 InChIKey AZZZNYGPGINRNT-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-18 -C18894 SMILE CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@H]4C5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@@H]([C@@H](C)O6)[NH+](C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC C42H70NO10 1 Marvin 26.1 7 2026-09-18 -C18894 InChI InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/p+1/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 C42H70NO10 1 Marvin 26.1 7 2026-09-18 -C18894 InChIKey GOENIMGKWNZVDA-OAMCMWGQSA-O Marvin 26.1 7 2026-09-18 -C18895 SMILE Cc1cc(C)nc(N=C([O-])NS(=O)(=O)c2ccccc2C([O-])=O)n1 C14H12N4O5S -2 Marvin 26.1 7 2026-09-18 -C18895 InChI InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)/p-2 C14H12N4O5S -2 Marvin 26.1 7 2026-09-18 -C18895 InChIKey FZMKKCQHDROFNI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18896 SMILE CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C C15H23NO 0 Marvin 26.1 7 2026-09-18 -C18896 InChI InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 C15H23NO 0 Marvin 26.1 7 2026-09-18 -C18896 InChIKey RJKCKKDSSSRYCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18897 SMILE [O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4NO2 0 Marvin 26.1 7 2026-09-18 -C18897 InChI InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H C6HCl4NO2 0 Marvin 26.1 7 2026-09-18 -C18897 InChIKey XQTLDIFVVHJORV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18898 SMILE CCC(C)N(C(C)CC)C(=O)SCc1ccccc1 C16H25NOS 0 Marvin 26.1 7 2026-09-18 -C18898 InChI InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3 C16H25NOS 0 Marvin 26.1 7 2026-09-18 -C18898 InChIKey PHSUVQBHRAWOQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18899 SMILE CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-18 -C18899 InChI InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-18 -C18899 InChIKey HYVWIQDYBVKITD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18900 SMILE COc1nc(C)nc(n1)N(C)C([O-])=NS(=O)(=O)c1ccccc1C([O-])=O C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 -C18900 InChI InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)/p-2 C14H13N5O6S -2 Marvin 26.1 7 2026-09-18 -C18900 InChIKey BQZXUHDXIARLEO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18901 SMILE COC(=O)c1cccc(C)c1S(=O)(=O)NC([O-])=Nc1nc(OCC(F)(F)F)nc(n1)N(C)C C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-18 -C18901 InChI InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/p-1 C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-18 -C18901 InChIKey IMEVJVISCHQJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18902 SMILE C[Se]([O-])=O CH3O2Se -1 Marvin 26.1 7 2026-09-18 -C18902 InChI InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/p-1 CH3O2Se -1 Marvin 26.1 7 2026-09-18 -C18902 InChIKey UEQANLFPOFICBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18903 SMILE CCC(C)(N=C(O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-18 -C18903 InChI InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-18 -C18903 InChIKey SOUGWDPPRBKJEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18904 SMILE C[Se]CC(=O)C([O-])=O C4H5O3Se -1 Marvin 26.1 7 2026-09-18 -C18904 InChI InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3Se -1 Marvin 26.1 7 2026-09-18 -C18904 InChIKey KCHPIRYOQIGZLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18905 SMILE C[Se](=O)C[C@H]([NH3+])C([O-])=O C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 -C18905 InChI InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 -C18905 InChIKey WEFKWJANOGARQD-BUKSALPDSA-N Marvin 26.1 7 2026-09-18 -C18906 SMILE CN=C([O-])O\N=C\C(C)(C)S(C)(=O)=O C7H13N2O4S -1 Marvin 26.1 7 2026-09-18 -C18906 InChI InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O4S -1 Marvin 26.1 7 2026-09-18 -C18906 InChIKey YRRKLBAKDXSTNC-WEVVVXLNSA-M Marvin 26.1 7 2026-09-18 -C18907 SMILE [O-]C(=[NH+]c1ccccc1)c1ccccc1I C13H10INO 0 Marvin 26.1 7 2026-09-18 -C18907 InChI InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) C13H10INO 0 Marvin 26.1 7 2026-09-18 -C18907 InChIKey LJOZMWRYMKECFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18908 SMILE [O-]C=NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-18 -C18908 InChI InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)/p-1 C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-18 -C18908 InChIKey REEFSLKDEDEWAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18909 SMILE Clc1cccc(c1)N(C1CCOC1=O)C(=O)C1CC1 C14H14ClNO3 0 Marvin 26.1 7 2026-09-18 -C18909 InChI InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 C14H14ClNO3 0 Marvin 26.1 7 2026-09-18 -C18909 InChIKey KRZUZYJEQBXUIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18910 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 -C18910 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-18 -C18910 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-18 -C18911 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-18 -C18911 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-18 -C18911 InChIKey SVZWVVFMSSSVKX-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -C18912 SMILE CON(C1CCCCC1)C(=O)c1cc(C)oc1C C14H21NO3 0 Marvin 26.1 7 2026-09-18 -C18912 InChI InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 C14H21NO3 0 Marvin 26.1 7 2026-09-18 -C18912 InChIKey QTDRLOKFLJJHTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18913 SMILE Cc1ccccc1C(O)=[NH+]c1ccccc1 C14H14NO 1 Marvin 26.1 7 2026-09-18 -C18913 InChI InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)/p+1 C14H14NO 1 Marvin 26.1 7 2026-09-18 -C18913 InChIKey MZNCVTCEYXDDIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18914 SMILE CC1=C(CCCO1)C([O-])=[NH+]c1ccccc1 C13H15NO2 0 Marvin 26.1 7 2026-09-18 -C18914 InChI InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15) C13H15NO2 0 Marvin 26.1 7 2026-09-18 -C18914 InChIKey YPCALTGLHFLNGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18915 SMILE Oc1ccccc1C([O-])=[NH+]c1ccccc1 C13H11NO2 0 Marvin 26.1 7 2026-09-18 -C18915 InChI InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) C13H11NO2 0 Marvin 26.1 7 2026-09-18 -C18915 InChIKey WKEDVNSFRWHDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18916 SMILE CCCCOC(N=C([O-])c1ccccc1O)C(Cl)(Cl)Cl C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-18 -C18916 InChI InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)/p-1 C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-18 -C18916 InChIKey NHTFLYKPEGXOAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18917 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCCCCC#N C16H19N5O3 0 Marvin 26.1 7 2026-09-18 -C18917 InChI InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23) C16H19N5O3 0 Marvin 26.1 7 2026-09-18 -C18917 InChIKey MKZGVGOBXZJKGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18918 SMILE CCOC([O-])=NC([S-])=[NH+]c1ccccc1[NH+]=C([S-])N=C([O-])OCC C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-18 -C18918 InChI InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)/p-2 C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-18 -C18918 InChIKey YFNCATAIYKQPOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18919 SMILE FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-18 -C18919 InChI InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1 C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-18 -C18919 InChIKey ULCWZQJLFZEXCS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-18 -C18920 SMILE FC(F)(F)c1nc2cc(Cl)cnc2[nH]1 C7H3ClF3N3 0 Marvin 26.1 7 2026-09-18 -C18920 InChI InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14) C7H3ClF3N3 0 Marvin 26.1 7 2026-09-18 -C18920 InChIKey QJYOCYOOZHULNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18921 SMILE COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C18921 InChI InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C18921 InChIKey FTCOKXNKPOUEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18922 SMILE COC(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+]([O-])=O)[N+]([O-])=O C16H22N2O7 0 Marvin 26.1 7 2026-09-18 -C18922 InChI InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3 C16H22N2O7 0 Marvin 26.1 7 2026-09-18 -C18922 InChIKey ODOSVAWLEGXOPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18923 SMILE CN(C)C(=S)SCN1CCOCC1 C8H16N2OS2 0 Marvin 26.1 7 2026-09-18 -C18923 InChI InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3 C8H16N2OS2 0 Marvin 26.1 7 2026-09-18 -C18923 InChIKey MPKTWNYCNKUVKZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18924 SMILE ON=C1C=CC(C=C1)=NN=C(O)c1ccccc1 C13H11N3O2 0 Marvin 26.1 7 2026-09-18 -C18924 InChI InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12- C13H11N3O2 0 Marvin 26.1 7 2026-09-18 -C18924 InChIKey MQIVNMHALJNFMG-RVFWBLQRSA-N Marvin 26.1 7 2026-09-18 -C18925 SMILE CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O C12H14NO4PS 0 Marvin 26.1 7 2026-09-18 -C18925 InChI InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3 C12H14NO4PS 0 Marvin 26.1 7 2026-09-18 -C18925 InChIKey MTBZIGHNGSTDJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18926 SMILE CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-18 -C18926 InChI InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3 C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-18 -C18926 InChIKey HEMINMLPKZELPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18927 SMILE CN(C)P(=O)(N(C)C)N1[N-]C(=NC1=[NH2+])c1ccccc1 C12H19N6OP 0 Marvin 26.1 7 2026-09-18 -C18927 InChI InChI=1S/C12H18N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H-,13,14,15)/q-1/p+1 C12H19N6OP 0 Marvin 26.1 7 2026-09-18 -C18927 InChIKey WGNIXAZWBXZMAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C18928 SMILE CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C18928 InChI InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-18 -C18928 InChIKey JDZSMXLTQNHBRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18929 SMILE CC1=NOC(=O)\C1=N/[N-]c1ccccc1Cl C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-18 -C18929 InChI InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5H,1H3,(H,12,14,15)/p-1 C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-18 -C18929 InChIKey CCGRINJGEWVIKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18930 SMILE CCCCS\C(SCc1ccc(cc1)C(C)(C)C)=N/c1cccnc1 C21H28N2S2 0 Marvin 26.1 7 2026-09-18 -C18930 InChI InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+ C21H28N2S2 0 Marvin 26.1 7 2026-09-18 -C18930 InChIKey ZZVVDIVWGXTDRQ-BSYVCWPDSA-N Marvin 26.1 7 2026-09-18 -C18931 SMILE Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N C13H5Cl2N3 0 Marvin 26.1 7 2026-09-18 -C18931 InChI InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H C13H5Cl2N3 0 Marvin 26.1 7 2026-09-18 -C18931 InChIKey OVZITGHGWBXFEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18932 SMILE OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18932 InChI InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-18 -C18932 InChIKey MYUPFXPCYUISAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18933 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-18 -C18933 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-18 -C18933 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18934 SMILE Cc1nc(C)c(s1)C([O-])=[NH+]c1ccccc1 C12H12N2OS 0 Marvin 26.1 7 2026-09-18 -C18934 InChI InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15) C12H12N2OS 0 Marvin 26.1 7 2026-09-18 -C18934 InChIKey UDSJPFPDKCMYBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18935 SMILE ClC1=NC(Cl)=NC([N-]1)=Nc1ccccc1Cl C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-18 -C18935 InChI InChI=1S/C9H4Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H/q-1 C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-18 -C18935 InChIKey RDYZZARBJODTFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18936 SMILE Clc1c(Cl)c(Cl)c2nccnc2c1Cl C8H2Cl4N2 0 Marvin 26.1 7 2026-09-18 -C18936 InChI InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H C8H2Cl4N2 0 Marvin 26.1 7 2026-09-18 -C18936 InChIKey NHTGQOXRZFUGJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18937 SMILE [Na+].CN(C)c1ccc(cc1)N=NS([O-])(=O)=O C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-18 -C18937 InChI InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1 C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-18 -C18937 InChIKey IWDQPCIQCXRBQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18938 SMILE CC(=O)OC[C-]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O C13H14NO6 -1 Marvin 26.1 7 2026-09-18 -C18938 InChI InChI=1S/C13H14NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/q-1/t13-/m0/s1 C13H14NO6 -1 Marvin 26.1 7 2026-09-18 -C18938 InChIKey DZYGKMMOPLCUBT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C18939 SMILE FC(F)(F)c1cccc(c1)C(c1ccccc1)(c1ccccc1)n1cncn1 C22H16F3N3 0 Marvin 26.1 7 2026-09-18 -C18939 InChI InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H C22H16F3N3 0 Marvin 26.1 7 2026-09-18 -C18939 InChIKey LXMQMMSGERCRSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18940 SMILE CC([O-])=O.CCCCCCCCCCCCCCCCCC1=[NH+]CCN1 C22H44N2O2 0 Marvin 26.1 7 2026-09-18 -C18940 InChI InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4) C22H44N2O2 0 Marvin 26.1 7 2026-09-18 -C18940 InChIKey DYMNZCGFRHLNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18941 SMILE Clc1cc(Br)c(OC(=O)C=C)c2ncccc12 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-18 -C18941 InChI InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-18 -C18941 InChIKey YDNLKBDXQCHOTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18942 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCSC C13H16N4O3S 0 Marvin 26.1 7 2026-09-18 -C18942 InChI InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19) C13H16N4O3S 0 Marvin 26.1 7 2026-09-18 -C18942 InChIKey ZCAHBOURBFRXOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18943 SMILE CCSC([O-])=NCCC[NH+](C)C C8H18N2OS 0 Marvin 26.1 7 2026-09-18 -C18943 InChI InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) C8H18N2OS 0 Marvin 26.1 7 2026-09-18 -C18943 InChIKey YRRBXJLFCBCKNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18944 SMILE [O-]S([O-])(=O)=O.CC(=O)c1ccc(O)c2ncccc12.CC(=O)c1ccc(O)c2ncccc12 C22H18N2O8S -2 Marvin 26.1 7 2026-09-18 -C18944 InChI InChI=1S/2C11H9NO2.H2O4S/c2*1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11;1-5(2,3)4/h2*2-6,14H,1H3;(H2,1,2,3,4)/p-2 C22H18N2O8S -2 Marvin 26.1 7 2026-09-18 -C18944 InChIKey CDEWHBGYSWJUFP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18945 SMILE CCS(=O)c1sc(C#N)c(Cl)c1C#N C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-18 -C18945 InChI InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3 C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-18 -C18945 InChIKey GNOOAFGERMHQJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18946 SMILE S=C1Sc2nc3ccccc3nc2S1 C9H4N2S3 0 Marvin 26.1 7 2026-09-18 -C18946 InChI InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H C9H4N2S3 0 Marvin 26.1 7 2026-09-18 -C18946 InChIKey ILERPRJWJPJZDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18947 SMILE CN=C([O-])Oc1cc(C)c(N(CC=C)CC=C)c(C)c1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-18 -C18947 InChI InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)/p-1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-18 -C18947 InChIKey FBEHFRAORPEGFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18948 SMILE CCCC(C)c1cccc(OC([O-])=NC)c1.CCC(CC)c1cccc(OC([O-])=NC)c1 C26H36N2O4 -2 Marvin 26.1 7 2026-09-18 -C18948 InChI InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)/p-2 C26H36N2O4 -2 Marvin 26.1 7 2026-09-18 -C18948 InChIKey MYTVVMGUDBRCDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C18949 SMILE CN=C([O-])Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C C16H24NO2 -1 Marvin 26.1 7 2026-09-18 -C18949 InChI InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)/p-1 C16H24NO2 -1 Marvin 26.1 7 2026-09-18 -C18949 InChIKey SLZWBCGZQRRUNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18950 SMILE CN=C([O-])Oc1ccc(C)c(C)c1Cl C10H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18950 InChI InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)/p-1 C10H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -C18950 InChIKey FNAAOMSRAVKQGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18951 SMILE COC(CCl)Oc1ccccc1OC([O-])=NC C11H13ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18951 InChI InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/p-1 C11H13ClNO4 -1 Marvin 26.1 7 2026-09-18 -C18951 InChIKey PITWUHDDNUVBPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18952 SMILE CN=C([O-])Oc1cc(C)c([NH+](C)C)c(C)c1 C12H18N2O2 0 Marvin 26.1 7 2026-09-18 -C18952 InChI InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-18 -C18952 InChIKey YNEVBPNZHBAYOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18953 SMILE CN=C([O-])Oc1ccccc1C1OCCO1 C11H12NO4 -1 Marvin 26.1 7 2026-09-18 -C18953 InChI InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)/p-1 C11H12NO4 -1 Marvin 26.1 7 2026-09-18 -C18953 InChIKey SDKQRNRRDYRQKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18954 SMILE CN=C([O-])O\N=C\C(C)(C)CCC#N C9H14N3O2 -1 Marvin 26.1 7 2026-09-18 -C18954 InChI InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/p-1/b12-7+ C9H14N3O2 -1 Marvin 26.1 7 2026-09-18 -C18954 InChIKey FWISWWONCDDGEX-KPKJPENVSA-M Marvin 26.1 7 2026-09-18 -C18955 SMILE CCCC(=O)CN=C([O-])Oc1cc(C)cc(c1)C(C)C C16H22NO3 -1 Marvin 26.1 7 2026-09-18 -C18955 InChI InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)/p-1 C16H22NO3 -1 Marvin 26.1 7 2026-09-18 -C18955 InChIKey GGRLUNQHANDPSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18956 SMILE CN=C([O-])Oc1cc(C)cc(c1)C(C)C C12H16NO2 -1 Marvin 26.1 7 2026-09-18 -C18956 InChI InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-18 -C18956 InChIKey DTAPQAJKAFRNJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18957 SMILE CN=C([O-])Oc1cc(C)cc(C)c1C C11H14NO2 -1 Marvin 26.1 7 2026-09-18 -C18957 InChI InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-18 -C18957 InChIKey NYOKZHDTNBDPOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C18958 SMILE ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl C8H5BrCl6 0 Marvin 26.1 7 2026-09-18 -C18958 InChI InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2 C8H5BrCl6 0 Marvin 26.1 7 2026-09-18 -C18958 InChIKey DAASOABUJRMZAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18959 SMILE ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl C9H6Cl8 0 Marvin 26.1 7 2026-09-18 -C18959 InChI InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2 C9H6Cl8 0 Marvin 26.1 7 2026-09-18 -C18959 InChIKey FUZORIOHZSVKAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18960 SMILE ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C9H4Cl8O 0 Marvin 26.1 7 2026-09-18 -C18960 InChI InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H C9H4Cl8O 0 Marvin 26.1 7 2026-09-18 -C18960 InChIKey LRWHHSXTGZSMSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18961 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-18 -C18961 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11+/m1/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-18 -C18961 InChIKey QBYJBZPUGVGKQQ-KCHUEWMZSA-N Marvin 26.1 7 2026-09-18 -C18962 SMILE CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl C17H12Cl10O4 0 Marvin 26.1 7 2026-09-18 -C18962 InChI InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3 C17H12Cl10O4 0 Marvin 26.1 7 2026-09-18 -C18962 InChIKey POSKOXIJDWDKPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C18963 SMILE COCCN=C([O-])CSP(=S)(OC)OC C7H15NO4PS2 -1 Marvin 26.1 7 2026-09-18 -C18963 InChI InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)/p-1 C7H15NO4PS2 -1 Marvin 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[Na+].[Na+].F[Si--](F)(F)(F)(F)F F6Na2Si 0 Marvin 26.1 7 2026-09-18 -C19040 InChI InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1 F6Na2Si 0 Marvin 26.1 7 2026-09-18 -C19040 InChIKey TWGUZEUZLCYTCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19041 SMILE FC(F)(F)\N=C1/S\C(=N/C(F)(F)F)\C(=N/c2ccccc2)\N1c1ccccc1 C17H10F6N4S 0 Marvin 26.1 7 2026-09-18 -C19041 InChI InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15- C17H10F6N4S 0 Marvin 26.1 7 2026-09-18 -C19041 InChIKey KVKHBPGBGOVMBN-PWLVHAGJSA-N Marvin 26.1 7 2026-09-18 -C19042 SMILE CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C C18H28O2 0 Marvin 26.1 7 2026-09-18 -C19042 InChI InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ C18H28O2 0 Marvin 26.1 7 2026-09-18 -C19042 InChIKey FZRBKIRIBLNOAM-WHVZTFIZSA-N Marvin 26.1 7 2026-09-18 -C19043 SMILE ClCC(=O)N(CC=C)CC=C C8H12ClNO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 -C19046 InChIKey VCBRBUKGTWLJOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19047 SMILE CC(C)C[NH+]=C([O-])N1CC[NH+]=C1[O-] C8H15N3O2 0 Marvin 26.1 7 2026-09-18 -C19047 InChI InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13) C8H15N3O2 0 Marvin 26.1 7 2026-09-18 -C19047 InChIKey SBYAVOHNDJTVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19048 SMILE [O-]C(=NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Cl)Cl C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-18 -C19048 InChI InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)/p-1 C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-18 -C19048 InChIKey ZIEWAMOXCOLNSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19049 SMILE [O-]C(=[NH+]c1ccc(Cl)c(Cl)c1)C1CC1 C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 -C19049 InChI InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-18 -C19049 InChIKey PLQDLOBGKJCDSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19050 SMILE CC(C)COCN(C(=O)CCl)c1c(C)cccc1C C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -C19050 InChI InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -C19050 InChIKey BIQOEDQVNIYWPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19051 SMILE CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC C16H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C19051 InChI InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 C16H22ClNO3 0 Marvin 26.1 7 2026-09-18 -C19051 InChIKey WFKSADNZWSKCRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19052 SMILE CC(N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 -C19052 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-18 -C19052 InChIKey YQVMVCCFZCMYQB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19053 SMILE CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -C19053 InChI InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -C19053 InChIKey KXGYBSNVFXBPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19054 SMILE Cc1cc(ccc1[N-]S(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1 C14H11F3NO4S2 -1 Marvin 26.1 7 2026-09-18 -C19054 InChI InChI=1S/C14H11F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9H,1H3/q-1 C14H11F3NO4S2 -1 Marvin 26.1 7 2026-09-18 -C19054 InChIKey FLRVXUUPNBCDRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19055 SMILE [K+].F[As-](F)(F)(F)(F)F AsF6K 0 Marvin 26.1 7 2026-09-18 -C19055 InChI InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1 AsF6K 0 Marvin 26.1 7 2026-09-18 -C19055 InChIKey DITNVAZRXJOPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19056 SMILE Nc1cc(Cl)cc(C([O-])=O)c1Cl C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C19056 InChI InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/p-1 C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -C19056 InChIKey HSSBORCLYSCBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19057 SMILE COc1c(Cl)cc(Cl)c(Cl)c1C([O-])=O C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 -C19057 InChI InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)/p-1 C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-18 -C19057 InChIKey WCLDITPGPXSPGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19058 SMILE C[NH+]=C([O-])Nc1nc2ccccc2s1 C9H9N3OS 0 Marvin 26.1 7 2026-09-18 -C19058 InChI InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13) C9H9N3OS 0 Marvin 26.1 7 2026-09-18 -C19058 InChIKey DTCJYIIKPVRVDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19059 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C19059 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C19059 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19060 SMILE CC(OC([O-])=[NH+]c1cccc(Cl)c1)C#C C11H10ClNO2 0 Marvin 26.1 7 2026-09-18 -C19060 InChI InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14) C11H10ClNO2 0 Marvin 26.1 7 2026-09-18 -C19060 InChIKey ULBXWWGWDPVHAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19061 SMILE CCN(C(=O)Oc1cccc(c1)[NH+]=C([O-])OC(C)C)c1ccccc1 C19H22N2O4 0 Marvin 26.1 7 2026-09-18 -C19061 InChI InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) C19H22N2O4 0 Marvin 26.1 7 2026-09-18 -C19061 InChIKey PWEOEHNGYFXZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19062 SMILE COC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C19062 InChI InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12) C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -C19062 InChIKey WOZQBERUBLYCEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19063 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O C15H23N3O4 0 Marvin 26.1 7 2026-09-18 -C19063 InChI InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3 C15H23N3O4 0 Marvin 26.1 7 2026-09-18 -C19063 InChIKey NEKOXWSIMFDGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19064 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(C)(=O)=O)[N+]([O-])=O C13H19N3O6S 0 Marvin 26.1 7 2026-09-18 -C19064 InChI InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3 C13H19N3O6S 0 Marvin 26.1 7 2026-09-18 -C19064 InChIKey UMKANAFDOQQUKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19065 SMILE CCCN(CC1CC1)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C14H16F3N3O4 0 Marvin 26.1 7 2026-09-18 -C19065 InChI InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3 C14H16F3N3O4 0 Marvin 26.1 7 2026-09-18 -C19065 InChIKey ITVQAKZNYJEWKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19066 SMILE COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C19066 InChI InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3 C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-18 -C19066 InChIKey DXXVCXKMSWHGTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19067 SMILE [K+].[O-]C#N CKNO 0 Marvin 26.1 7 2026-09-18 -C19067 InChI InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1 CKNO 0 Marvin 26.1 7 2026-09-18 -C19067 InChIKey GKKCIDNWFBPDBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19068 SMILE CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O C13H16N2O6 0 Marvin 26.1 7 2026-09-18 -C19068 InChI InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3 C13H16N2O6 0 Marvin 26.1 7 2026-09-18 -C19068 InChIKey GZJNBGYLANALSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19069 SMILE [O-]c1c(Br)cc(\C=N\Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1Br C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-18 -C19069 InChI InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/p-1/b16-6+ C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-18 -C19069 InChIKey XTFNPKDYCLFGPV-OMCISZLKSA-M Marvin 26.1 7 2026-09-18 -C19070 SMILE CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C([O-])=O C15H12ClO4 -1 Marvin 26.1 7 2026-09-18 -C19070 InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)/p-1 C15H12ClO4 -1 Marvin 26.1 7 2026-09-18 -C19070 InChIKey MVJSHNOLKGWVHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19071 SMILE [O-]S(=O)(=O)OCCOc1ccc(Cl)cc1Cl C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-18 -C19071 InChI InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)/p-1 C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-18 -C19071 InChIKey HJEINPVZRDJRBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19072 SMILE CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl C11H9Cl5O3 0 Marvin 26.1 7 2026-09-18 -C19072 InChI InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3 C11H9Cl5O3 0 Marvin 26.1 7 2026-09-18 -C19072 InChIKey KMHZPJNVPCAUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19073 SMILE CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-18 -C19073 InChI InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-18 -C19073 InChIKey ANFHKXSOSRDDRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19074 SMILE CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 C12H13ClN2O 0 Marvin 26.1 7 2026-09-18 -C19074 InChI InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) C12H13ClN2O 0 Marvin 26.1 7 2026-09-18 -C19074 InChIKey BYYMILHAKOURNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19075 SMILE CN(C)C([O-])=[NH+]c1cccc(Oc2ccc(Cl)cc2)c1 C15H15ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19075 InChI InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19) C15H15ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19075 InChIKey IUNBHEGRIBDSIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19076 SMILE COc1ccc(Oc2cccc(c2)[NH+]=C([O-])N(C)C)cc1 C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C19076 InChI InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19) C16H18N2O3 0 Marvin 26.1 7 2026-09-18 -C19076 InChIKey YJVUGZMEFMKALF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19077 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C([O-])=[NH+]c1ccccc1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-18 -C19077 InChI InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)/p-1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-18 -C19077 InChIKey XDWSZOWLJIWERG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19079 SMILE CC(=C)[C@@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C19079 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C19079 InChIKey ZZVPZXLETLTSEB-HNHGDDPOSA-N Marvin 26.1 7 2026-09-18 -C19081 SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C19081 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -C19081 InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-18 -C19082 SMILE CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C19082 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -C19082 InChIKey WKZWTZTZWGWEGE-IVZWLZJFSA-N Marvin 26.1 7 2026-09-18 -C19083 SMILE CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C19083 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C19083 InChIKey JEQLRDRDFLXSHY-WCBMZHEXSA-N Marvin 26.1 7 2026-09-18 -C19084 SMILE CC(=C)[C@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C19084 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -C19084 InChIKey ZZVPZXLETLTSEB-PEHGTWAWSA-N Marvin 26.1 7 2026-09-18 -C19086 SMILE CN(C)C([S-])=[NH+]c1cccc(C)c1 C10H14N2S 0 Marvin 26.1 7 2026-09-18 -C19086 InChI InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13) C10H14N2S 0 Marvin 26.1 7 2026-09-18 -C19086 InChIKey MMCJEAKINANSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19087 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -C19087 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -C19087 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19088 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C(=O)Nc1ccc(Cl)cc1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-18 -C19088 InChI InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)/p-1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-18 -C19088 InChIKey DUQGREMIROGTTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19089 SMILE CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 -C19089 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 -C19089 InChIKey CDHBAZHPEVDWMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19090 SMILE CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C19090 InChI InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -C19090 InChIKey QQXXYTVEGCOZRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19091 SMILE [O-]c1c(Cl)c(F)nc(F)c1Cl C5Cl2F2NO -1 Marvin 26.1 7 2026-09-18 -C19091 InChI InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)/p-1 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PLUBXMRUUVWRLT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19240 SMILE [O-]C=NNc1nc(cs1)-c1ccc(o1)[N+]([O-])=O C8H5N4O4S -1 Marvin 26.1 7 2026-09-18 -C19240 InChI InChI=1S/C8H6N4O4S/c13-4-9-11-8-10-5(3-17-8)6-1-2-7(16-6)12(14)15/h1-4H,(H,9,13)(H,10,11)/p-1 C8H5N4O4S -1 Marvin 26.1 7 2026-09-18 -C19240 InChIKey DUWYZHLZDVCZIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19241 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -C19241 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22-,23-,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -C19241 InChIKey UVBUBMSSQKOIBE-NDFMDLIYSA-K Marvin 26.1 7 2026-09-18 -C19242 SMILE 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26.1 7 2026-09-18 -C19425 SMILE c1ccc-2c(c1)-c1cccc3cccc-2c13 C16H10 0 Marvin 26.1 7 2026-09-18 -C19425 InChI InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H C16H10 0 Marvin 26.1 7 2026-09-18 -C19425 InChIKey GVEPBJHOBDJJJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC1CO1 C21H38O3 0 Marvin 26.1 7 2026-09-18 -C19426 InChI InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9- C21H38O3 0 Marvin 26.1 7 2026-09-18 -C19426 InChIKey VWYIWOYBERNXLX-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -C19427 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC1CO1 C21H40O3 0 Marvin 26.1 7 2026-09-18 -C19427 InChI InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3 C21H40O3 0 Marvin 26.1 7 2026-09-18 -C19427 InChIKey OUQGOXCIUOCDNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19428 SMILE 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C8H11N3O3 0 Marvin 26.1 7 2026-09-18 -C19430 InChIKey GZGZVOLBULPDFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19431 SMILE OCCNc1ccc(cc1OCCO)[N+]([O-])=O C10H14N2O5 0 Marvin 26.1 7 2026-09-18 -C19431 InChI InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 C10H14N2O5 0 Marvin 26.1 7 2026-09-18 -C19431 InChIKey PNENOUKIPPERMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19432 SMILE CS([O-])(=O)=O.CC[NH+](CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 C21H28N2O5S2 0 Marvin 26.1 7 2026-09-18 -C19432 InChI InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4) C21H28N2O5S2 0 Marvin 26.1 7 2026-09-18 -C19432 InChIKey LOEQGPPJCCUXEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19433 SMILE Oc1ccc(cc1)\N=N\c1ccccc1 C12H10N2O 0 Marvin 26.1 7 2026-09-18 -C19433 InChI InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+ C12H10N2O 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1 C42H50Cl4N2O4 0 Marvin 26.1 7 2026-09-18 -C19493 InChIKey LRSFXIJGHRPOQQ-VZRQQIPSSA-N Marvin 26.1 7 2026-09-18 -C19494 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 -C19494 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 -C19494 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19495 SMILE CO\C(=C\C([O-])=O)C(=O)C(C)=C C8H9O4 -1 Marvin 26.1 7 2026-09-18 -C19495 InChI InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1/b6-4+ C8H9O4 -1 Marvin 26.1 7 2026-09-18 -C19495 InChIKey VOUGEZYPVGAPBB-GQCTYLIASA-M Marvin 26.1 7 2026-09-18 -C19496 SMILE ClC(Cl)C(Cl)(Cl)Cl C2HCl5 0 Marvin 26.1 7 2026-09-18 -C19496 InChI InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H C2HCl5 0 Marvin 26.1 7 2026-09-18 -C19496 InChIKey BNIXVQGCZULYKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19497 SMILE c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 C20H12 0 Marvin 26.1 7 2026-09-18 -C19497 InChI InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H C20H12 0 Marvin 26.1 7 2026-09-18 -C19497 InChIKey CSHWQDPOILHKBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19498 SMILE [O-]C(=[NH2+])NNc1ccccc1 C7H9N3O 0 Marvin 26.1 7 2026-09-18 -C19498 InChI InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) C7H9N3O 0 Marvin 26.1 7 2026-09-18 -C19498 InChIKey AVKHCKXGKPAGEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19499 SMILE Nc1ccc(N)cc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 -C19499 InChI InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 -C19499 InChIKey CBCKQZAAMUWICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19500 SMILE c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 C22H14 0 Marvin 26.1 7 2026-09-18 -C19500 InChI InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H C22H14 0 Marvin 26.1 7 2026-09-18 -C19500 InChIKey GBROPGWFBFCKAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19510 SMILE [Na+].[Na+].Cc1cc(C)c(cc1\N=N\c1cc([O-])c2ccccc2c1S([O-])(=O)=O)S([O-])(=O)=O C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-18 -C19510 InChI InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-3/b20-19+;; C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-18 -C19510 InChIKey UBCRUPQPEJKSMS-LLIZZRELSA-K Marvin 26.1 7 2026-09-18 -C19511 SMILE [K+].OCCN(CCO)C([S-])=S C5H10KNO2S2 0 Marvin 26.1 7 2026-09-18 -C19511 InChI InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1 C5H10KNO2S2 0 Marvin 26.1 7 2026-09-18 -C19511 InChIKey JGNZPIJKQREYSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H/p-1 C28H30ClN2O3 -1 Marvin 26.1 7 2026-09-18 -C19517 InChIKey PYWVYCXTNDRMGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19518 SMILE CCn1nc(C)c2[NH+]=C([O-])CN=C(c12)c1ccccc1 C15H16N4O 0 Marvin 26.1 7 2026-09-18 -C19518 InChI InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) C15H16N4O 0 Marvin 26.1 7 2026-09-18 -C19518 InChIKey YFHYNLHGFKXAIQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19520 SMILE Cc1ccccc1\N=N\c1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C24H20N4O 0 Marvin 26.1 7 2026-09-18 -C19520 InChI InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ C24H20N4O 0 Marvin 26.1 7 2026-09-18 -C19520 InChIKey RCTGMCJBQGBLKT-PAMTUDGESA-N Marvin 26.1 7 2026-09-18 -C19521 SMILE [Cl-].NNC([O-])=[NH2+] CH5ClN3O -1 Marvin 26.1 7 2026-09-18 -C19521 InChI InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H/p-1 CH5ClN3O -1 Marvin 26.1 7 2026-09-18 -C19521 InChIKey XHQYBDSXTDXSHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19523 SMILE [Na+].O=[Cl-]=O ClNaO2 0 Marvin 26.1 7 2026-09-18 -C19523 InChI InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 ClNaO2 0 Marvin 26.1 7 2026-09-18 -C19523 InChIKey UKLNMMHNWFDKNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19524 SMILE O=C1CCC(=O)O1 C4H4O3 0 Marvin 26.1 7 2026-09-18 -C19524 InChI InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 C4H4O3 0 Marvin 26.1 7 2026-09-18 -C19524 InChIKey RINCXYDBBGOEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19525 SMILE Oc1ccc2ccccc2c1\N=N\c1ccccc1 C16H12N2O 0 Marvin 26.1 7 2026-09-18 -C19525 InChI InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+ C16H12N2O 0 Marvin 26.1 7 2026-09-18 -C19525 InChIKey MRQIXHXHHPWVIL-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -C19526 SMILE Cc1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C18H16N2O 0 Marvin 26.1 7 2026-09-18 -C19526 InChI InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+ C18H16N2O 0 Marvin 26.1 7 2026-09-18 -C19526 InChIKey JBTHDAVBDKKSRW-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 -C19527 SMILE Oc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C22H16N4O 0 Marvin 26.1 7 2026-09-18 -C19527 InChI InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+ C22H16N4O 0 Marvin 26.1 7 2026-09-18 -C19527 InChIKey FHNINJWBTRXEBC-QSZPNPOGSA-N Marvin 26.1 7 2026-09-18 -C19528 SMILE Nc1ccc(\N=N\c2cccc3ccccc23)c(N)c1 C16H14N4 0 Marvin 26.1 7 2026-09-18 -C19528 InChI InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+ C16H14N4 0 Marvin 26.1 7 2026-09-18 -C19528 InChIKey AHWMWMNEYBHQNL-FMQUCBEESA-N Marvin 26.1 7 2026-09-18 -C19529 SMILE CCNc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C24H21N5 0 Marvin 26.1 7 2026-09-18 -C19529 InChI InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+ C24H21N5 0 Marvin 26.1 7 2026-09-18 -C19529 InChIKey VKWNTWQXVLKCSG-ZDXBJJIESA-N Marvin 26.1 7 2026-09-18 -C19530 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 -C19530 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 -C19530 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19531 SMILE [Na+].[Na+].Oc1ccc2cc(ccc2c1\N=N\c1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-18 -C19531 InChI InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;; C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-18 -C19531 InChIKey OIQPTROHQCGFEF-QIKYXUGXSA-L Marvin 26.1 7 2026-09-18 -C19533 SMILE Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl C12H8Cl4N2 0 Marvin 26.1 7 2026-09-18 -C19533 InChI InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2 C12H8Cl4N2 0 Marvin 26.1 7 2026-09-18 -C19533 InChIKey UXOXUHMFQZEAFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19534 SMILE ClC(Cl)C(Cl)Cl C2H2Cl4 0 Marvin 26.1 7 2026-09-18 -C19534 InChI InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H C2H2Cl4 0 Marvin 26.1 7 2026-09-18 -C19534 InChIKey QPFMBZIOSGYJDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19535 SMILE ClC(Cl)(Cl)C#N C2Cl3N 0 Marvin 26.1 7 2026-09-18 -C19535 InChI InChI=1S/C2Cl3N/c3-2(4,5)1-6 C2Cl3N 0 Marvin 26.1 7 2026-09-18 -C19535 InChIKey DRUIESSIVFYOMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19536 SMILE ClCC(Cl)Cl C2H3Cl3 0 Marvin 26.1 7 2026-09-18 -C19536 InChI InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 C2H3Cl3 0 Marvin 26.1 7 2026-09-18 -C19536 InChIKey UBOXGVDOUJQMTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19537 SMILE C(COCCOCC1CO1)OCCOCC1CO1 C12H22O6 0 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C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 -C19676 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C19676 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -C19677 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -C19677 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -C19677 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -C19678 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -C19678 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -C19678 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 -C19679 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C19679 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -C19679 InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -C19680 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 -C19680 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 -C19680 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19681 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -C19681 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -C19681 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19682 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C19682 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -C19682 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-18 -C19683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C19683 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C19683 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 -C19684 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC(O)C1O C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C19684 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15?,16-,19?,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C19684 InChIKey FZYRZXMIVBMRTC-JKRHTJORSA-I Marvin 26.1 7 2026-09-18 -C19685 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -C19685 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -C19685 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 -C19686 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -C19686 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -C19686 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C19687 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19687 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19687 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -C19688 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19688 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 -C19688 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19689 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -C19689 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -C19689 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -C19690 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -C19690 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -C19690 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -C19691 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C18H31NO2S 0 Marvin 26.1 7 2026-09-18 -C19691 InChI InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C18H31NO2S 0 Marvin 26.1 7 2026-09-18 -C19691 InChIKey SYSLNQMKLROGCL-BCYUYYMPSA-N Marvin 26.1 7 2026-09-18 -C19693 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -C19693 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -C19693 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C19694 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 -C19694 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 -C19694 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -C19697 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 -C19697 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 -C19697 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19698 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 -C19698 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 -C19698 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C19699 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C19699 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -C19699 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19700 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -C19700 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -C19700 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-18 -C19701 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -C19701 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -C19701 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-18 -C19702 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 -C19702 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 -C19702 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 -C19703 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -C19703 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -C19703 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 -C19704 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 -C19704 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-18 -C19704 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-18 -C19705 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 -C19705 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-18 -C19705 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-18 -C19706 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C19706 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -C19706 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -C19707 SMILE CC(C)(O)[C@@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-18 -C19707 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C14H14O4 0 Marvin 26.1 7 2026-09-18 -C19707 InChIKey YRAQEMCYCSSHJG-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -C19708 SMILE C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C19708 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C19708 InChIKey YONHOSLUBQJXPR-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 -C19711 SMILE C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -C19711 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C19711 InChIKey QRPWLSKPROEDAH-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 -C19712 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -C19712 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -C19712 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -C19714 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -C19714 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-18 -C19714 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 -C19715 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -C19715 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -C19715 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -C19716 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C19716 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C19716 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -C19717 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -C19717 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -C19717 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -C19719 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -C19719 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -C19719 InChIKey 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InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-18 -C19721 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19724 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -C19724 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -C19724 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -C19725 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -C19725 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -C19725 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 -C19726 SMILE CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -C19726 InChI InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -C19726 InChIKey LEWIUXKKQXGQRR-XCEZYFHXSA-N Marvin 26.1 7 2026-09-18 -C19727 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -C19727 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -C19727 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19728 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H40O 0 Marvin 26.1 7 2026-09-18 -C19728 InChI InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H40O 0 Marvin 26.1 7 2026-09-18 -C19728 InChIKey DFMMVLFMMAQXHZ-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 -C19729 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=O C10H12O2 0 Marvin 26.1 7 2026-09-18 -C19729 InChI InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+ C10H12O2 0 Marvin 26.1 7 2026-09-18 -C19729 InChIKey PPJGVKZRXCHMCC-LNFQZQFXSA-N Marvin 26.1 7 2026-09-18 -C19730 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-18 -C19730 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-18 -C19730 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-18 -C19731 SMILE CC1=C(C=O)C(C)(C)C[C@H](O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C19731 InChI InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -C19731 InChIKey SWPMTVXRLXPNDP-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -C19732 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -C19732 InChI 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26.1 7 2026-09-18 -C19764 InChIKey BIWLELKAFXRPDE-LMARSQGMSA-N Marvin 26.1 7 2026-09-18 -C19765 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 -C19765 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 -C19765 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 -C19766 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 -C19766 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 -C19766 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -C19767 SMILE CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 -C19767 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-18 -C19767 InChIKey OLFAGKNOXHVNHG-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -C19768 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 -C19768 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 -C19768 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -C19769 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -C19769 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -C19769 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 -C19770 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -C19770 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -C19770 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 -C19771 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 -C19771 InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20?,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 -C19771 InChIKey NFWZJXFBUKDGOX-CAXDFTLSSA-H Marvin 26.1 7 2026-09-18 -C19772 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -C19772 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-18 -C19772 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-18 -C19773 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -C19773 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -C19773 InChIKey QIGJYVCQYDKYDW-LBGGPIGOSA-N Marvin 26.1 7 2026-09-18 -C19774 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-18 -C19774 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-18 -C19774 InChIKey VKSIIEJIUCAGDU-INGYFCGZSA-M Marvin 26.1 7 2026-09-18 -C19775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C19775 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -C19775 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 -C19776 SMILE OP([O-])(=O)OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H6O11P2 -2 Marvin 26.1 7 2026-09-18 -C19777 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -C19777 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 -C19777 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -C19778 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -C19778 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -C19778 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -C19779 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-18 -C19779 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-18 -C19779 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C19780 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C19780 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C19780 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -C19781 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 -C19781 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-18 -C19781 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C19782 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -C19782 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-18 -C19782 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C19783 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C19783 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -C19783 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C19784 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C19784 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -C19784 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-18 -C19785 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-18 -C19785 InChI InChI=1S/C19H34N8O8/c20-3-1-2-7(21)4-10(30)24-13-14(31)15(35-18(22)33)9(6-28)34-17(13)27-19-25-11-8(29)5-23-16(32)12(11)26-19/h7-9,11-15,17,28-29,31H,1-6,20-21H2,(H2,22,33)(H,23,32)(H,24,30)(H2,25,26,27)/t7-,8+,9+,11+,12-,13+,14-,15-,17+/m0/s1 C19H34N8O8 0 Marvin 26.1 7 2026-09-18 -C19785 InChIKey NRAUADCLPJTGSF-VLSXYIQESA-N Marvin 26.1 7 2026-09-18 -C19786 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]([C@H](O)C[NH3+])[C@H](N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -C19786 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -C19786 InChIKey AJUBASUIRHJEOK-AQLSXGMYSA-O Marvin 26.1 7 2026-09-18 -C19787 SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 -C19787 InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 -C19787 InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 -C19788 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C19788 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C19788 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19789 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -C19789 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -C19789 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19790 SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 -C19791 SMILE OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -C19791 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7-,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -C19791 InChIKey RJDBNSZFZDWPFL-CECBSOHTSA-K Marvin 26.1 7 2026-09-18 -C19792 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -C19792 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7-,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -C19792 InChIKey DDXCFDOPXBPUJC-CECBSOHTSA-M Marvin 26.1 7 2026-09-18 -C19793 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 -C19793 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 -C19793 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 -C19794 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -C19794 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -C19794 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 -C19795 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 -C19795 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 -C19795 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-18 -C19796 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-18 -C19796 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-18 -C19796 InChIKey MCTZMXCUYPDYNE-AHHFARBASA-N Marvin 26.1 7 2026-09-18 -C19797 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-18 -C19797 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-18 -C19797 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-18 -C19798 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-18 -C19798 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-18 -C19798 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-18 -C19799 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -C19799 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -C19799 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-18 -C19800 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -C19800 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-18 -C19800 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19801 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)C2C1)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC4 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19801 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19801 InChIKey MCSMMGJCXCBSKD-KTLHYBCNSA-N Marvin 26.1 7 2026-09-18 -C19802 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H](NC([*])=O)C(=O)N[*] C12H19N3O8 0 Marvin 26.1 7 2026-09-18 -C19803 SMILE C[C@@H](O)[C@H](NC([*])=O)C(=O)N[*] C5H8N2O3 0 Marvin 26.1 7 2026-09-18 -C19804 SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](NC([*])=O)C(=O)N[*] C13H21N3O8 0 Marvin 26.1 7 2026-09-18 -C19805 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 -C19805 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 -C19805 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 -C19806 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-18 -C19806 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-18 -C19806 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C19807 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C19807 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -C19807 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19808 SMILE COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O8 0 Marvin 26.1 7 2026-09-18 -C19808 InChI InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O8 0 Marvin 26.1 7 2026-09-18 -C19808 InChIKey LPRNQMUKVDHCFX-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 -C19809 SMILE [O-]C(=N)[C@@H]1CCCC[NH2+]1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -C19809 InChI InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -C19809 InChIKey XIMBESZRBTVIOD-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -C19810 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -C19810 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C19810 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-18 -C19811 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C29H39O2 0 Marvin 26.1 7 2026-09-18 -C19812 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)C=O C14H17O 0 Marvin 26.1 7 2026-09-18 -C19813 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -C19813 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -C19813 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 -C19814 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -C19814 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C19814 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-18 -C19815 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C19815 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C19815 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 -C19816 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12 C20H32 0 Marvin 26.1 7 2026-09-18 -C19816 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C19816 InChIKey DTMNMDQQDKQKIE-INDMIFKZSA-N Marvin 26.1 7 2026-09-18 -C19817 SMILE C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 C20H34O 0 Marvin 26.1 7 2026-09-18 -C19817 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -C19817 InChIKey FZSRMADKTOBCNT-LZHQGQFHSA-N Marvin 26.1 7 2026-09-18 -C19818 SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 -C19818 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-18 -C19818 InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19819 SMILE C[C@H](CCC=C(C)C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -C19819 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22?,24?,25?,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19819 InChIKey WSPRAEIJBDUDRX-UPBIWNDXSA-N Marvin 26.1 7 2026-09-18 -C19820 SMILE CC(C)=CCC\C(C)=C1\CC[C@@]2(C)C1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 -C19820 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23?,24?,25?,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19820 InChIKey CKYVHRSYUPJCLG-BIUZNXKKSA-N Marvin 26.1 7 2026-09-18 -C19821 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19821 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19821 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19822 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19822 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19822 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C19823 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C19823 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C19823 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 -C19824 SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 -C19825 SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 -C19826 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19826 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -C19826 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -C19827 SMILE CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C19827 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 -C19827 InChIKey HHZKKFXQEIBVEV-CXXUKANQSA-M Marvin 26.1 7 2026-09-18 -C19828 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19828 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19828 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 -C19829 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19829 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19829 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 -C19830 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -C19830 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 -C19830 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -C19831 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -C19831 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 -C19831 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -C19832 SMILE C[C@@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 -C19832 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26-,27-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19832 InChIKey DGAGPZOBTQYNRE-NQCQTZSJSA-N Marvin 26.1 7 2026-09-18 -C19833 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19833 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19833 InChIKey QMUXVPRGNJLGRT-PNTWTTAKSA-N Marvin 26.1 7 2026-09-18 -C19834 SMILE CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H50 0 Marvin 26.1 7 2026-09-18 -C19834 InChI InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 -C19834 InChIKey SEXOMBPXHYAKHY-YCJSVCQFSA-N Marvin 26.1 7 2026-09-18 -C19835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -C19835 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19835 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-18 -C19836 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C19836 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -C19836 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 -C19837 SMILE [O-]C(=O)c1c[nH]c2ccccc12 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -C19837 InChI InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -C19837 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19838 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -C19838 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -C19838 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 -C19839 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 -C19839 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 -C19839 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 -C19840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-18 -C19840 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-18 -C19840 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-18 -C19841 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-18 -C19841 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-18 -C19841 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-18 -C19843 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -C19843 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -C19843 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -C19844 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 -C19844 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-18 -C19844 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 -C19845 SMILE [O-]C(=O)CCCCCC(=O)S[*] C7H10O3S -1 Marvin 26.1 7 2026-09-18 -C19846 SMILE COC(=O)CCCCCC(=O)S[*] C8H13O3S 0 Marvin 26.1 7 2026-09-18 -C19848 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 -C19848 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-18 -C19848 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-18 -C19850 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -C19850 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -C19850 InChIKey SYTZKXOAVUXHFS-MFXOAIQNSA-O Marvin 26.1 7 2026-09-18 -C19851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 -C19851 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 -C19851 InChIKey NPSPRYXPOGPCPM-KEOHHSTQSA-L Marvin 26.1 7 2026-09-18 -C19852 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -C19852 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -C19852 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-18 -C19854 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 -C19854 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-18 -C19854 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-18 -C19855 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -C19855 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -C19855 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-18 -C19856 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -C19856 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -C19856 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-18 -C19857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -C19857 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -C19857 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-18 -C19863 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19863 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -C19863 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-18 -C19864 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -C19864 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -C19864 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-18 -C19865 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C42H67O14 -1 Marvin 26.1 7 2026-09-18 -C19865 InChI InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 C42H67O14 -1 Marvin 26.1 7 2026-09-18 -C19865 InChIKey OKIHRVKXRCAJFQ-AHBDIROXSA-M Marvin 26.1 7 2026-09-18 -C19866 SMILE CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C39H69N2O18 0 Marvin 26.1 7 2026-09-18 -C19867 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C26H33O9 -1 Marvin 26.1 7 2026-09-18 -C19867 InChI InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-18 -C19867 InChIKey ZVGODNZUEWDIPM-YXRLTKITSA-M Marvin 26.1 7 2026-09-18 -C19868 SMILE C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C32H44O14 0 Marvin 26.1 7 2026-09-18 -C19868 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 C32H44O14 0 Marvin 26.1 7 2026-09-18 -C19868 InChIKey QBZWPZHDUZGTLS-IIDMIUPYSA-N Marvin 26.1 7 2026-09-18 -C19869 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C32H43O14 -1 Marvin 26.1 7 2026-09-18 -C19869 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 C32H43O14 -1 Marvin 26.1 7 2026-09-18 -C19869 InChIKey VULLCGFNYWDRHL-YJOFKXFJSA-M Marvin 26.1 7 2026-09-18 -C19870 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C88H138O35P2 -4 Marvin 26.1 7 2026-09-18 -C19870 InChI InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 C88H138O35P2 -4 Marvin 26.1 7 2026-09-18 -C19870 InChIKey RIYSMWRELQLQLB-JFOSXXDBSA-J Marvin 26.1 7 2026-09-18 -C19872 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 -C19872 InChI InChI=1S/C7H9N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H2-,8,9,10,11,12)/q-1 C7H9N4O -1 Marvin 26.1 7 2026-09-18 -C19872 InChIKey ROONIIHRPLCJLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19873 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 -C19873 InChI InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 -C19873 InChIKey GIHKVCBPOTYEGP-ONRHPJNDSA-N Marvin 26.1 7 2026-09-18 -C19874 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-18 -C19874 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 2026-09-18 -C19874 InChIKey WPKOZIBAIWHRJZ-OCTQOMDMSA-N Marvin 26.1 7 2026-09-18 -C19875 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -C19875 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -C19875 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-18 -C19876 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 -C19876 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 -C19876 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-18 -C19877 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 -C19877 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 -C19877 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 -C19878 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19878 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19878 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 -C19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C19879 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -C19879 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 -C19880 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19880 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19880 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 -C19881 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -C19881 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -C19881 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 -C19882 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19882 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -C19882 InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 -C19883 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-18 -C19883 InChI InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-6/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1 C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-18 -C19883 InChIKey QIVGFRSPDCVBFZ-FMIAHSSQSA-H Marvin 26.1 7 2026-09-18 -C19884 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-18 -C19884 InChI InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-4/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1 C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-18 -C19884 InChIKey TYGQMXOPLFWYPM-ISFHUDAKSA-J Marvin 26.1 7 2026-09-18 -C19885 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -C19886 SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7 -2 Marvin 26.1 7 2026-09-18 -C19887 SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10P -3 Marvin 26.1 7 2026-09-18 -C19888 SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6 -1 Marvin 26.1 7 2026-09-18 -C19889 SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5 0 Marvin 26.1 7 2026-09-18 -C19890 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 -C19890 InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 -C19890 InChIKey LXMYMRJTVHRJDS-QKIYZXJESA-H Marvin 26.1 7 2026-09-18 -C19891 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -C19891 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -C19891 InChIKey CDAISMWEOUEBRE-LKPKBOIGSA-N Marvin 26.1 7 2026-09-18 -C19892 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-18 -C19892 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-18 -C19892 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-18 -C19893 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -C19893 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C19893 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-18 -C19894 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 -C19894 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 -C19894 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 -C19895 SMILE COc1ccc(cc1)C1CC(=O)c2ccccc2O1 C16H14O3 0 Marvin 26.1 7 2026-09-18 -C19895 InChI InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3 C16H14O3 0 Marvin 26.1 7 2026-09-18 -C19895 InChIKey QIUYUYOXCGBABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19896 SMILE Oc1ccc(cc1)C1CC(=O)c2ccccc2O1 C15H12O3 0 Marvin 26.1 7 2026-09-18 -C19896 InChI InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 C15H12O3 0 Marvin 26.1 7 2026-09-18 -C19896 InChIKey ZLHVIYHWWQYJID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19897 SMILE OC1=NCC\C(=C2\NC(=[NH2+])N=C2[O-])c2cc[nH]c12 C11H11N5O2 0 Marvin 26.1 7 2026-09-18 -C19897 InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- C11H11N5O2 0 Marvin 26.1 7 2026-09-18 -C19897 InChIKey JYRJOQGKGMHTOO-VURMDHGXSA-N Marvin 26.1 7 2026-09-18 -C19898 SMILE O[C@@]12CC\C=C\CCCC[NH+]3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCC[NH+]4[C@@H]21)C3 C36H46N4O 2 Marvin 26.1 7 2026-09-18 -C19898 InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+2/b4-1+,13-7-/t26-,30-,34+,35-,36-/m0/s1 C36H46N4O 2 Marvin 26.1 7 2026-09-18 -C19898 InChIKey FUCSLKWLLSEMDQ-SHIWRGCWSA-P Marvin 26.1 7 2026-09-18 -C19899 SMILE COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)[C@@H](OC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](C(C)C)[NH+](C)C)C(C)C)C(C)C C45H68N6O9 0 Marvin 26.1 7 2026-09-18 -C19899 InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36-,37-,38-,39-/m0/s1 C45H68N6O9 0 Marvin 26.1 7 2026-09-18 -C19899 InChIKey LQKSHSFQQRCAFW-CTESYDLCSA-N Marvin 26.1 7 2026-09-18 -C19900 SMILE CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C C27H40O4 0 Marvin 26.1 7 2026-09-18 -C19900 InChI InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1 C27H40O4 0 Marvin 26.1 7 2026-09-18 -C19900 InChIKey ADWFEADZGIHPDE-VYGQJASISA-N Marvin 26.1 7 2026-09-18 -C19901 SMILE C\C(CC\C=C(/C)CCC1=C(C)CCCC1(C)C)=C/CCC1=CC(=O)OC1O C25H38O3 0 Marvin 26.1 7 2026-09-18 -C19901 InChI InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+ C25H38O3 0 Marvin 26.1 7 2026-09-18 -C19901 InChIKey JPWPYTMXSXYUPG-QZPYEDBESA-N Marvin 26.1 7 2026-09-18 -C19902 SMILE CC(C)[C@H]1CC(O)O[C@H](C1)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O7 0 Marvin 26.1 7 2026-09-18 -C19902 InChI InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H48O7 0 Marvin 26.1 7 2026-09-18 -C19902 InChIKey IRHVLQMEQPABHG-GHFTVTFTSA-N Marvin 26.1 7 2026-09-18 -C19903 SMILE CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C/C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(/C)\C=C/C\C=C\2)[C@]1(C)CO C41H60O9 0 Marvin 26.1 7 2026-09-18 -C19903 InChI InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,29-23+/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 C41H60O9 0 Marvin 26.1 7 2026-09-18 -C19903 InChIKey XYYABYHBQHRGAT-QMGAAPKKSA-N Marvin 26.1 7 2026-09-18 -C19904 SMILE C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC([O-])=N2)OC(=O)\C=C(C)/CC\C=C/1 C20H28NO5S -1 Marvin 26.1 7 2026-09-18 -C19904 InChI InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/p-1/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 C20H28NO5S -1 Marvin 26.1 7 2026-09-18 -C19904 InChIKey NSHPHXHGRHSMIK-JRIKCGFMSA-M Marvin 26.1 7 2026-09-18 -C19905 SMILE COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 C19H20N2O2 0 Marvin 26.1 7 2026-09-18 -C19905 InChI InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ C19H20N2O2 0 Marvin 26.1 7 2026-09-18 -C19905 InChIKey RPYWXZCFYPVCNQ-RVDMUPIBSA-N Marvin 26.1 7 2026-09-18 -C19907 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 -C19907 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 -C19907 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19908 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -C19908 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C19908 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C19909 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -C19909 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -C19909 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 -C19910 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -C19910 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -C19910 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-18 -C19911 SMILE [O-]C(=O)C[NH2+]CC([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -C19911 InChI InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -C19911 InChIKey NBZBKCUXIYYUSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19912 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OCC(CO[*])O[*] C25H41NO7P -1 Marvin 26.1 7 2026-09-18 -C19913 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-18 -C19913 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-18 -C19913 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 -C19914 SMILE CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)C([NH3+])(CO)C([O-])=O C21H39NO6 0 Marvin 26.1 7 2026-09-18 -C19914 InChI InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 C21H39NO6 0 Marvin 26.1 7 2026-09-18 -C19914 InChIKey ZZIKIHCNFWXKDY-GNTQXERDSA-N Marvin 26.1 7 2026-09-18 -C19915 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -C19915 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -C19915 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19916 SMILE CC(C)(Cl)[C@H](Br)CCC(Cl)(CBr)C(Cl)=C C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-18 -C19916 InChI InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1 C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-18 -C19916 InChIKey OVLCIYBVQSJPKK-PSASIEDQSA-N Marvin 26.1 7 2026-09-18 -C19917 SMILE C[C@H]1C\C(C)=C\C=C/C(=O)O[C@@H](Cc2nc(cs2)[C@@H](C)C[C@@H]([NH3+])CC(=O)O1)\C=C(/C)\C=C\C(\C)=C\C[NH+](C)C C31H47N3O4S 2 Marvin 26.1 7 2026-09-18 -C19917 InChI InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/p+2/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1 C31H47N3O4S 2 Marvin 26.1 7 2026-09-18 -C19917 InChIKey DSPNTLCJTJBXTD-IRNRRZNASA-P Marvin 26.1 7 2026-09-18 -C19918 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -C19918 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C19918 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-18 -C19919 SMILE [Cl-].Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N C20H19ClN4 0 Marvin 26.1 7 2026-09-18 -C19919 InChI InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H C20H19ClN4 0 Marvin 26.1 7 2026-09-18 -C19919 InChIKey OARRHUQTFTUEOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19920 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 -C19920 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H54O2 0 Marvin 26.1 7 2026-09-18 -C19920 InChIKey HNYJHQMUSVNWPV-DRCJTWAYSA-N Marvin 26.1 7 2026-09-18 -C19921 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 -C19921 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 -C19921 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-18 -C19928 SMILE OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C(\[S-])=C(/S)c1[c-]nc2[N-]C(=[NH2+])N=C([O-])c2n1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-18 -C19928 InChI InChI=1S/C20H21N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h4,6-7,10-11,18,31-33H,2-3H2,(H8-2,21,22,23,25,26,27,28,29,34,35,36,37,38,39,46,47)/q-3/p-3/t6?,7-,10-,11-,18-/m1/s1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-18 -C19928 InChIKey ZOJDJMQWUMTPCQ-CQMDFURTSA-K Marvin 26.1 7 2026-09-18 -C19929 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C19929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -C19929 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -C19930 SMILE CC(C)(C)C12COP(=S)(OC1)OC2 C8H15O3PS 0 Marvin 26.1 7 2026-09-18 -C19930 InChI InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 C8H15O3PS 0 Marvin 26.1 7 2026-09-18 -C19930 InChIKey VTBHBNXGFPTBJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19931 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C19931 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -C19931 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 -C19932 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -C19932 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -C19932 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-18 -C19933 SMILE COC1=C(CO)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H24O4 0 Marvin 26.1 7 2026-09-18 -C19933 InChI InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ C18H24O4 0 Marvin 26.1 7 2026-09-18 -C19933 InChIKey FAKIZFXTXMMNRM-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 -C19934 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -C19934 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-18 -C19934 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 -C19935 SMILE [N-]=[N+]=[N-] N3 -1 Marvin 26.1 7 2026-09-18 -C19935 InChI InChI=1S/N3/c1-3-2/q-1 N3 -1 Marvin 26.1 7 2026-09-18 -C19935 InChIKey IVRMZWNICZWHMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19936 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C19936 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -C19936 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-18 -C19937 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C19937 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C19937 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-18 -C19938 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)CC123 C15H24O 0 Marvin 26.1 7 2026-09-18 -C19938 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -C19938 InChIKey UUWZJPBRBCIXLA-HJIFLFLRSA-N Marvin 26.1 7 2026-09-18 -C19939 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)CC123 C15H22O 0 Marvin 26.1 7 2026-09-18 -C19939 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -C19939 InChIKey JWMGZDVPJPOYGL-HJIFLFLRSA-N Marvin 26.1 7 2026-09-18 -C19942 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -C19942 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -C19942 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-18 -C19943 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -C19943 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -C19943 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-18 -C19944 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -C19944 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -C19944 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-18 -C19945 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C19945 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C19945 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-18 -C19946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C19946 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b4-3-/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -C19946 InChIKey XYGQIZWAZKPGNV-ZVEAYUPDSA-I Marvin 26.1 7 2026-09-18 -C19947 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C19947 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C19947 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 -C19948 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C19948 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -C19948 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 -C19949 SMILE Oc1nc(ccc1[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C13H12N2O7 -2 Marvin 26.1 7 2026-09-18 -C19949 InChI InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-2/t6-,7+,10-/m0/s1 C13H12N2O7 -2 Marvin 26.1 7 2026-09-18 -C19949 InChIKey CWXNEBSQRIECMV-PJKMHFRUSA-L Marvin 26.1 7 2026-09-18 -C19950 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H31NO2 0 Marvin 26.1 7 2026-09-18 -C19950 InChI InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H31NO2 0 Marvin 26.1 7 2026-09-18 -C19950 InChIKey HJCSQOSWSRPBOU-XTXNWKRWSA-N Marvin 26.1 7 2026-09-18 -C19951 SMILE C[C@@]12CC(=O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H29NO2 0 Marvin 26.1 7 2026-09-18 -C19951 InChI InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H29NO2 0 Marvin 26.1 7 2026-09-18 -C19951 InChIKey XWTQFFNBWQHSFL-ZZOJTZHCSA-N Marvin 26.1 7 2026-09-18 -C19952 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@]2(C)[C@@]32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-18 -C19952 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-18 -C19952 InChIKey PNKLMTPXERFKEN-ZIOSACBISA-N Marvin 26.1 7 2026-09-18 -C19953 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\C(=O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H34NO5 -1 Marvin 26.1 7 2026-09-18 -C19953 InChI InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 C29H34NO5 -1 Marvin 26.1 7 2026-09-18 -C19953 InChIKey ZMAODHOXRBLOQO-TZVKRXPSSA-M Marvin 26.1 7 2026-09-18 -C19954 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-18 -C19954 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-18 -C19954 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-18 -C19955 SMILE CC\C(C)=C(\N=C(/[O-])[C@@H]1C=CCN1C(=O)[C@H]1N=C([O-])[C@@H](N=C([O-])[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(O[C@]1(C)CC)c2)C(C)=C)/C(/O)=[NH+]\C(=C\C([O-])=O)\C([O-])=O C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-18 -C19955 InChI InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/p-3/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-18 -C19955 InChIKey FAFRRYBYQKPKSY-AJSRVUJESA-K Marvin 26.1 7 2026-09-18 -C19956 SMILE C[C@@]1(CO)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1(CC1)[C@@](C)(O)C2=O C15H22O6 0 Marvin 26.1 7 2026-09-18 -C19956 InChI InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C15H22O6 0 Marvin 26.1 7 2026-09-18 -C19956 InChIKey ICXBWQYPMZJOAM-OMRNGCIESA-N Marvin 26.1 7 2026-09-18 -C19957 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C1(C)C C39H64NO11 -1 Marvin 26.1 7 2026-09-18 -C19957 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-18 -C19957 InChIKey XCIUFBDNARZOSJ-HNHLWXLESA-M Marvin 26.1 7 2026-09-18 -C19958 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C(C)(C)[C@H]1O C39H64NO11 -1 Marvin 26.1 7 2026-09-18 -C19958 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-18 -C19958 InChIKey YKNPFZYHSXIFMX-HNHLWXLESA-M Marvin 26.1 7 2026-09-18 -C19959 SMILE ON1C=CC([O-])=C(O)C1=C1C([O-])=C(O)C=C[N+]1=O C10H7N2O6 -1 Marvin 26.1 7 2026-09-18 -C19959 InChI InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,17H,(H3-,13,14,15,16,18)/p-1 C10H7N2O6 -1 Marvin 26.1 7 2026-09-18 -C19959 InChIKey QYTYKLBKEMBXRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C19960 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C19960 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C19960 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-18 -C19961 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -C19961 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -C19961 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 -C19962 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -C19962 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 -C19962 InChIKey FPIPGXGPPPQFEQ-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 -C19963 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 -C19963 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -C19963 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-18 -C19964 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -C19964 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -C19964 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-18 -C19965 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-18 -C19965 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-18 -C19965 InChIKey JMDPLHPAGLYHCI-DPADXCMISA-M Marvin 26.1 7 2026-09-18 -C19966 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 -C19966 InChI InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 -C19966 InChIKey CWVRQJBCBCTFLT-XXFCETQUSA-N Marvin 26.1 7 2026-09-18 -C19967 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -C19967 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -C19967 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -C19968 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -C19968 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -C19968 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -C19969 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -C19969 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -C19969 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-18 -C19970 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C19970 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C19970 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -C19971 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -C19971 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -C19971 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 -C19972 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -C19972 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -C19972 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 -C19973 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -C19973 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C19973 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 -C19974 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@]1(C)CCC[C@@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C19974 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C19974 InChIKey FUQAYSQLAOJBBC-MYZSUADSSA-N Marvin 26.1 7 2026-09-18 -C19975 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C19975 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -C19975 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-18 -C19976 SMILE CC(C)[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H15NO6 -2 Marvin 26.1 7 2026-09-18 -C19976 InChI InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8+/m1/s1 C10H15NO6 -2 Marvin 26.1 7 2026-09-18 -C19976 InChIKey OEZFTGUQNATVAL-SVRRBLITSA-L Marvin 26.1 7 2026-09-18 -C19977 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H14N2O6 0 Marvin 26.1 7 2026-09-18 -C19977 InChI InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1 C11H14N2O6 0 Marvin 26.1 7 2026-09-18 -C19977 InChIKey FYEBWHCXONMZDU-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-18 -C19978 SMILE Oc1ccc(cc1)C(\C([O-])=O)=C1/OC(=O)C(=C1[O-])C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@@]13C1=C([O-])\C(OC1=O)=C(/C([O-])=O)c1ccc(O)cc1 C36H18O17 -4 Marvin 26.1 7 2026-09-18 -C19978 InChI InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)/p-4/b27-19+,28-20+/t18-,22+,23-,29+,35+,36-/m0/s1 C36H18O17 -4 Marvin 26.1 7 2026-09-18 -C19978 InChIKey SVYYSNVOFSSGHF-VYMFFPAYSA-J Marvin 26.1 7 2026-09-18 -C19979 SMILE [O-]C(=O)C(=C1/OCO/C/1=C(\C([O-])=O)c1ccccc1)\c1ccccc1 C19H12O6 -2 Marvin 26.1 7 2026-09-18 -C19979 InChI InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/p-2/b16-14-,17-15- C19H12O6 -2 Marvin 26.1 7 2026-09-18 -C19979 InChIKey KEGGPAWMZOAQMC-RYOQUFEFSA-L Marvin 26.1 7 2026-09-18 -C19980 SMILE COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1O)c23 C19H19NO4 0 Marvin 26.1 7 2026-09-18 -C19980 InChI InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 -C19980 InChIKey ZMNSHBTYBQNBPV-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -C19981 SMILE COc1cc2CC[C@H](N=C[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C21H22NO6 -1 Marvin 26.1 7 2026-09-18 -C19981 InChI InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/p-1/t15-/m0/s1 C21H22NO6 -1 Marvin 26.1 7 2026-09-18 -C19981 InChIKey HDSXDWASQCHADG-HNNXBMFYSA-M Marvin 26.1 7 2026-09-18 -C19982 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1ccccc31 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 -C19982 InChI InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/p+1/t11-,12+,14-,15+,17-,19+/m1/s1 C19H25N2O3 1 Marvin 26.1 7 2026-09-18 -C19982 InChIKey LDBVYQSHIPCQPT-CTSQFDBHSA-O Marvin 26.1 7 2026-09-18 -C19983 SMILE CC[C@@H](O)[C@H]1CCCC[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C19983 InChI InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -C19983 InChIKey VCCAAURNBULZRR-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 -C19984 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(C)=O C32H48O9 0 Marvin 26.1 7 2026-09-18 -C19984 InChI InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 C32H48O9 0 Marvin 26.1 7 2026-09-18 -C19984 InChIKey UYQMTWMXBKEHJQ-IVHDSYOHSA-N Marvin 26.1 7 2026-09-18 -C19985 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23 C20H22NO4 1 Marvin 26.1 7 2026-09-18 -C19985 InChI 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C127H219N3O53 0 Marvin 26.1 7 2026-09-18 -C20028 InChIKey QJZSVGZHSZCZHY-YNRYLGGCSA-N Marvin 26.1 7 2026-09-18 -C20029 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC([O-])=N1)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N C54H74N13O15S -11 Marvin 26.1 7 2026-09-18 -C20029 InChI InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/p-11/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 C54H74N13O15S -11 Marvin 26.1 7 2026-09-18 -C20029 InChIKey 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CCCC[C@@H](C)\C=C1/C[NH+]2CCC[C@H]2[C@@](C)(O)[C@@H]1O C16H30NO2 1 Marvin 26.1 7 2026-09-18 -C20034 InChI InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/p+1/b13-10+/t12-,14+,15-,16-/m1/s1 C16H30NO2 1 Marvin 26.1 7 2026-09-18 -C20034 InChIKey LWXKAVPXEDNHLL-VRUXTKGDSA-O Marvin 26.1 7 2026-09-18 -C20035 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H](O)C2=O)C1=COC(=O)C=C1 C24H32O6 0 Marvin 26.1 7 2026-09-18 -C20035 InChI InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 C24H32O6 0 Marvin 26.1 7 2026-09-18 -C20035 InChIKey JGDCRWYOMWSTFC-AZGSIFHYSA-N Marvin 26.1 7 2026-09-18 -C20036 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1 C24H32O5 0 Marvin 26.1 7 2026-09-18 -C20036 InChI InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 C24H32O5 0 Marvin 26.1 7 2026-09-18 -C20036 InChIKey JMNQTHQLNRILMH-OBBGIPBRSA-N Marvin 26.1 7 2026-09-18 -C20044 SMILE CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO C17H22O2 0 Marvin 26.1 7 2026-09-18 -C20044 InChI InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 C17H22O2 0 Marvin 26.1 7 2026-09-18 -C20044 InChIKey UPXPHJXYZGEBCW-SRFVWEJJSA-N Marvin 26.1 7 2026-09-18 -C20045 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-18 -C20045 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-18 -C20045 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-18 -C20046 SMILE COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C C22H20O8 0 Marvin 26.1 7 2026-09-18 -C20046 InChI InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3 C22H20O8 0 Marvin 26.1 7 2026-09-18 -C20046 InChIKey RPSLZGPKLQLZGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20048 SMILE CC(C)C[C@@H]1N=C([O-])C(C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@@H]2CCCN2C(=O)[C@H](C)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])C2CSSCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])[C@H](C)N=C([O-])[C@H](CSSCC([NH3+])C([O-])=NC(CC([O-])=N)C([O-])=N2)N=C1[O-])C([O-])=NC(CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N)[C@H](C)O C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-18 -C20048 InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/p-16/t36-,37?,38-,39-,41?,42-,43?,44?,45?,46-,47-,48-,49-,50?,51-,52?,53?,54-,59-/m0/s1 C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-18 -C20048 InChIKey YVIIHEKJCKCXOB-TUCDZDCPSA-A Marvin 26.1 7 2026-09-18 -C20050 SMILE C[C@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C60H88N20O14 -4 Marvin 26.1 7 2026-09-18 -C20050 InChI InChI=1S/C60H92N20O14/c1-34(82)47(77-48(84)37(61)18-8-24-68-58(62)63)53(89)73-38(19-9-25-69-59(64)65)54(90)80-29-13-23-45(80)56(92)79-28-11-21-43(79)51(87)71-32-46(83)72-40(30-35-14-4-2-5-15-35)49(85)76-42(33-81)55(91)78-27-12-22-44(78)52(88)75-41(31-36-16-6-3-7-17-36)50(86)74-39(57(93)94)20-10-26-70-60(66)67/h2-7,14-17,34,37-45,47,81-82H,8-13,18-33,61H2,1H3,(H,71,87)(H,72,83)(H,73,89)(H,74,86)(H,75,88)(H,76,85)(H,77,84)(H,93,94)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/p-4/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C60H88N20O14 -4 Marvin 26.1 7 2026-09-18 -C20050 InChIKey IQYXIVGCMIDGBR-WRBAKOPXSA-J Marvin 26.1 7 2026-09-18 -C20052 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCCC[NH2+]CCCNCCC[NH3+] C23H41N5O3 0 Marvin 26.1 7 2026-09-18 -C20052 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1 C23H41N5O3 0 Marvin 26.1 7 2026-09-18 -C20052 InChIKey VRQNABCCOFCGJL-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -C20059 SMILE CC(C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]12C C22H33NO2 0 Marvin 26.1 7 2026-09-18 -C20059 InChI InChI=1S/C22H33NO2/c1-12(2)20-17(24)10-16-14-6-5-13-9-19-23-11-18(25-19)22(13,4)15(14)7-8-21(16,20)3/h10,12-15,18-20,23H,5-9,11H2,1-4H3/t13-,14-,15+,18+,19+,20+,21+,22+/m1/s1 C22H33NO2 0 Marvin 26.1 7 2026-09-18 -C20059 InChIKey YVWOGPJZTKNLJO-BYXPGVIDSA-N Marvin 26.1 7 2026-09-18 -C20060 SMILE C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9CC(=O)[C@]9%11CO[C@@]%12(OC(C)(C)C[C@H]%12O)[C@@H](C)[C@H]9CC=C%10%11)Cc8nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@@]13O)O[C@](C)(CO)C[C@H]2O C54H74N2O10 0 Marvin 26.1 7 2026-09-18 -C20060 InChI InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1 C54H74N2O10 0 Marvin 26.1 7 2026-09-18 -C20060 InChIKey HHBSFXFIMWLBAI-QEEYNDHBSA-N Marvin 26.1 7 2026-09-18 -C20061 SMILE CC1[C@H]2[C@H](C[C@@]3(C4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](C[C@H](O)C9C8C[C@@H](O)[C@@]8(C)C9=C[C@@H]9O[C@]%10(CC[C@](C)(O)CO%10)[C@@H](C)[C@]89O)Cc7nc6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@]11CCC(C)(C)O1 C54H76N2O10 0 Marvin 26.1 7 2026-09-18 -C20061 InChI InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26?,27-,28+,29-,30?,31+,32?,38+,39+,40-,42+,43?,44+,46+,47+,48+,49-,50+,51+,52+,53-,54-/m1/s1 C54H76N2O10 0 Marvin 26.1 7 2026-09-18 -C20061 InChIKey FHCSEAYKGLTPDJ-YBTWLSCUSA-N Marvin 26.1 7 2026-09-18 -C20062 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C20062 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C20062 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 -C20070 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5c(Cl)cc6[nH]c4c1c6c5[C@]23O C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 -C20070 InChI InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 -C20070 InChIKey JDUWHZOLEDOQSR-JKPSMKLGSA-N Marvin 26.1 7 2026-09-18 -C20073 SMILE C[C@@]12CCCc3coc(c13)C(=O)c1cc3C(=O)C=CC(=O)c3cc21 C20H14O4 0 Marvin 26.1 7 2026-09-18 -C20073 InChI InChI=1S/C20H14O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h4-5,7-9H,2-3,6H2,1H3/t20-/m0/s1 C20H14O4 0 Marvin 26.1 7 2026-09-18 -C20073 InChIKey HDONDRKCXFRHQQ-FQEVSTJZSA-N Marvin 26.1 7 2026-09-18 -C20082 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -C20082 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -C20082 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 -C20083 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -C20083 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -C20083 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 -C20084 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H](N=C([O-])C(C)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CO)N=C([O-])CN=C([O-])CN=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCC([O-])=N1)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1N=C(C)[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=O C88H122N20O37 -18 Marvin 26.1 7 2026-09-18 -C20084 InChI InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h17-20,39-42,46-58,65-72,87-88,109-112,114,123-126H,8-16,21-38,89-90H2,1-7H3,(H2,91,115)(H,92,117)(H,93,128)(H,94,132)(H,95,113)(H,96,116)(H,97,118)(H,98,131)(H,99,135)(H,100,138)(H,101,129)(H,102,134)(H,103,136)(H,104,137)(H,105,130)(H,106,133)(H,107,127)(H,119,120)(H,121,122)(H,140,141)/p-18/t40-,41?,42+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,65-,66-,67?,68-,69-,70-,71+,72+,87-,88-/m0/s1 C88H122N20O37 -18 Marvin 26.1 7 2026-09-18 -C20084 InChIKey UTQHLYJFMFKSGI-UBINZTMLSA-A Marvin 26.1 7 2026-09-18 -C20093 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O6 -1 Marvin 26.1 7 2026-09-18 -C20093 InChI InChI=1S/C36H62N12O6/c1-48(2,20-10-18-43-34(53)26(38)12-9-17-45-36(40)41)19-7-4-11-25(37)33(52)42-15-5-3-6-16-44-35(54)28(22-30(39)50)47-31(51)21-24-23-46-27-13-8-14-29(49)32(24)27/h8,13-14,23,25-26,28,46H,3-7,9-12,15-22,37-38H2,1-2H3,(H10-,39,40,41,42,43,44,45,47,49,50,51,52,53,54)/p-1 C36H61N12O6 -1 Marvin 26.1 7 2026-09-18 -C20093 InChIKey PASGEHUZOLMKLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20094 SMILE C[NH+](CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C35H59N12O6 -1 Marvin 26.1 7 2026-09-18 -C20094 InChI InChI=1S/C35H60N12O6/c1-47(19-9-17-42-33(52)25(37)11-8-16-44-35(39)40)18-6-3-10-24(36)32(51)41-14-4-2-5-15-43-34(53)27(21-29(38)49)46-30(50)20-23-22-45-26-12-7-13-28(48)31(23)26/h7,12-13,22,24-25,27,45,48H,2-6,8-11,14-21,36-37H2,1H3,(H2,38,49)(H,41,51)(H,42,52)(H,43,53)(H,46,50)(H4,39,40,44)/p-1 C35H59N12O6 -1 Marvin 26.1 7 2026-09-18 -C20094 InChIKey FYFIQPOMCZFNLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20095 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-18 -C20095 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40) C31H53N11O5 0 Marvin 26.1 7 2026-09-18 -C20095 InChIKey ONYMEUPDKAAGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20096 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O5 -1 Marvin 26.1 7 2026-09-18 -C20096 InChI InChI=1S/C36H62N12O5/c1-48(2,21-11-19-43-34(52)28(38)14-10-18-45-36(40)41)20-9-6-13-27(37)33(51)42-16-7-3-8-17-44-35(53)30(23-31(39)49)47-32(50)22-25-24-46-29-15-5-4-12-26(25)29/h4-5,12,15,24,27-28,30,46H,3,6-11,13-14,16-23,37-38H2,1-2H3,(H9-,39,40,41,42,43,44,45,47,49,50,51,52,53)/p-1 C36H61N12O5 -1 Marvin 26.1 7 2026-09-18 -C20096 InChIKey UNHFNVOAPLSORH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20097 SMILE [NH3+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12 C19H25N5O3 -2 Marvin 26.1 7 2026-09-18 -C20097 InChI InChI=1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p-2/t16-/m0/s1 C19H25N5O3 -2 Marvin 26.1 7 2026-09-18 -C20097 InChIKey OGOAWQZTZZGJEU-INIZCTEOSA-L Marvin 26.1 7 2026-09-18 -C20121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-18 -C20121 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-18 -C20121 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 -C20122 SMILE c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc21 C21H13N 0 Marvin 26.1 7 2026-09-18 -C20122 InChI InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H C21H13N 0 Marvin 26.1 7 2026-09-18 -C20122 InChIKey BTVBCAKHMZHLFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20123 SMILE [O-]C(=O)C(Br)Br C2HBr2O2 -1 Marvin 26.1 7 2026-09-18 -C20123 InChI InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HBr2O2 -1 Marvin 26.1 7 2026-09-18 -C20123 InChIKey SIEILFNCEFEENQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20124 SMILE c1ccc2c(c1)sc1c2ccc2ccccc12 C16H10S 0 Marvin 26.1 7 2026-09-18 -C20124 InChI InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H C16H10S 0 Marvin 26.1 7 2026-09-18 -C20124 InChIKey YEUHHUCOSQOCIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20125 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-18 -C20125 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-18 -C20125 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20126 SMILE C[NH2+]C(C)C(=O)c1ccc2OCOc2c1 C11H14NO3 1 Marvin 26.1 7 2026-09-18 -C20126 InChI InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1 C11H14NO3 1 Marvin 26.1 7 2026-09-18 -C20126 InChIKey VKEQBMCRQDSRET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20127 SMILE CC([NH3+])Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 -C20127 InChI InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 -C20127 InChIKey QSQQQURBVYWZKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20128 SMILE CCC\C=C/C=C/CCCCCCCCC=O C16H28O 0 Marvin 26.1 7 2026-09-18 -C20128 InChI InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ C16H28O 0 Marvin 26.1 7 2026-09-18 -C20128 InChIKey OSFASEAZCNYZBW-SCFJQAPRSA-N Marvin 26.1 7 2026-09-18 -C20129 SMILE CC(=O)C[C@H](C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 -C20129 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C19H15O4 -1 Marvin 26.1 7 2026-09-18 -C20129 InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-M Marvin 26.1 7 2026-09-18 -C20130 SMILE CC[C@]1(N=C([O-])N(C)C1=O)c1ccccc1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-18 -C20130 InChI InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/p-1/t12-/m0/s1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-18 -C20130 InChIKey GMHKMTDVRCWUDX-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -C20131 SMILE CC(OC(C)=O)C(=O)OCC[N+](C)(C)C C10H20NO4 1 Marvin 26.1 7 2026-09-18 -C20131 InChI InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 C10H20NO4 1 Marvin 26.1 7 2026-09-18 -C20131 InChIKey SRZGFCNCQUMTCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20132 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 -C20132 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 -C20132 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-18 -C20133 SMILE O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C17H18O4 0 Marvin 26.1 7 2026-09-18 -C20133 InChI InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 C17H18O4 0 Marvin 26.1 7 2026-09-18 -C20133 InChIKey JQRWWSPNQHLXDY-GVDBMIGSSA-N Marvin 26.1 7 2026-09-18 -C20134 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 -C20134 InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C25H32ClNO6 0 Marvin 26.1 7 2026-09-18 -C20134 InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N Marvin 26.1 7 2026-09-18 -C20135 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 -C20135 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 -C20135 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-18 -C20136 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 -C20136 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 -C20136 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-18 -C20137 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 -C20137 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 -C20137 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-18 -C20138 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -C20138 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -C20138 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-18 -C20139 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 -C20139 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 -C20139 InChIKey ULDWTSQHEYEWRZ-CBEYZXOKSA-M Marvin 26.1 7 2026-09-18 -C20140 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 -C20140 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 -C20140 InChIKey PULZTTSKUYCAPJ-GGHJJXNBSA-L Marvin 26.1 7 2026-09-18 -C20141 SMILE c1ccc2nc3ccccc3cc2c1 C13H9N 0 Marvin 26.1 7 2026-09-18 -C20141 InChI InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H C13H9N 0 Marvin 26.1 7 2026-09-18 -C20141 InChIKey DZBUGLKDJFMEHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20142 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-18 -C20142 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-18 -C20142 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20143 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -C20143 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -C20143 InChIKey CXUORUGFOXGJNY-XVENTEFESA-N Marvin 26.1 7 2026-09-18 -C20144 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-18 -C20144 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 -C20144 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -C20145 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-18 -C20145 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C20145 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 -C20146 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC3 C20H32O 0 Marvin 26.1 7 2026-09-18 -C20146 InChI InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -C20146 InChIKey KMRGROLDAASNIW-JGFIGGHZSA-N Marvin 26.1 7 2026-09-18 -C20147 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -C20147 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -C20147 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -C20148 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-18 -C20148 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -C20148 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -C20149 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C20149 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C20149 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 -C20150 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -C20150 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -C20150 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 -C20151 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-18 -C20151 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-18 -C20151 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-18 -C20152 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-18 -C20152 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 -C20152 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-18 -C20153 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 -C20153 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 -C20153 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-18 -C20154 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -C20154 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-18 -C20154 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -C20155 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 -C20155 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 -C20155 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20156 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C20156 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C20156 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 -C20157 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-18 -C20157 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-18 -C20157 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20158 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -C20158 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -C20158 InChIKey KPOGKOXAZMFZNM-ATPOGHATSA-N Marvin 26.1 7 2026-09-18 -C20159 SMILE CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20159 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20159 InChIKey OZQAPQSEYFAMCY-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -C20160 SMILE CC(O)C(N=C([O-])C1N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C([O-])C(Cc2c[nH]c3ccccc23)N=C([O-])C(Cc2ccc(O)cc2)N=C([O-])C(CSSC1(C)C)N=C([O-])C([NH3+])Cc1ccccc1)C(C)O)C([O-])=N C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-18 -C20160 InChI InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/p-6 C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-18 -C20160 InChIKey PZWWYAHWHHNCHO-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -C20161 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C20161 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20161 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-18 -C20162 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -C20162 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20162 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 -C20163 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20163 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20163 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -C20164 SMILE CC1(C)SSC(C)(C)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)C([O-])=NCC([O-])=[NH+][C@@H](Cc2ccccc2)C([O-])=N[C@H]1C([O-])=O C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-18 -C20164 InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/p-3/t20-,21-,23-,24-/m0/s1 C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-18 -C20164 InChIKey MCMMCRYPQBNCPH-WMIMKTLMSA-K Marvin 26.1 7 2026-09-18 -C20165 SMILE CC(C)C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])[C@@H](CO)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C33H41N6O10 -5 Marvin 26.1 7 2026-09-18 -C20165 InChI InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/p-5/t19-,23+,24+,25+,26-,28+/m1/s1 C33H41N6O10 -5 Marvin 26.1 7 2026-09-18 -C20165 InChIKey PKSODCLCMBUCPW-LVNBQDLPSA-I Marvin 26.1 7 2026-09-18 -C20166 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O C26H26NO4 1 Marvin 26.1 7 2026-09-18 -C20166 InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H26NO4 1 Marvin 26.1 7 2026-09-18 -C20166 InChIKey ZHVWWEYETMPAMX-IFKAHUTRSA-O Marvin 26.1 7 2026-09-18 -C20167 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@]35O)=C\c1ccccc1 C27H28NO4 1 Marvin 26.1 7 2026-09-18 -C20167 InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/p+1/b19-12+/t21-,25+,26+,27-/m1/s1 C27H28NO4 1 Marvin 26.1 7 2026-09-18 -C20167 InChIKey WXOUFNFMPVMGFZ-BDQAUFNLSA-O Marvin 26.1 7 2026-09-18 -C20168 SMILE C[NH+]1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 -C20168 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m0/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 -C20168 InChIKey LEPBHAAYNPPRRA-WMZHIEFXSA-O Marvin 26.1 7 2026-09-18 -C20169 SMILE C[NH+]1CC[C@]2(Cc3nc4ccccc4cc3C[C@@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 -C20169 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m1/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-18 -C20169 InChIKey LEPBHAAYNPPRRA-XXBNENTESA-O Marvin 26.1 7 2026-09-18 -C20170 SMILE O=C(N=C=S)c1ccccc1 C8H5NOS 0 Marvin 26.1 7 2026-09-18 -C20170 InChI InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H C8H5NOS 0 Marvin 26.1 7 2026-09-18 -C20170 InChIKey CPEKAXYCDKETEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20171 SMILE Oc1ccccc1N1CC=C([NH+]=C1[O-])c1cccc(c1)[N+]([O-])=O C16H13N3O4 0 Marvin 26.1 7 2026-09-18 -C20171 InChI InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21) C16H13N3O4 0 Marvin 26.1 7 2026-09-18 -C20171 InChIKey RCEFMOGVOYEGJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20172 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)C2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 -C20172 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13?,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C20172 InChIKey KONGRWVLXLWGDV-XWBCKKLOSA-N Marvin 26.1 7 2026-09-18 -C20173 SMILE CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C20173 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20173 InChIKey WRHGORWNJGOVQY-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 -C20174 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -C20174 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20174 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 -C20175 SMILE C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -C20175 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20175 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-18 -C20176 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 -C20176 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-18 -C20176 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -C20177 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -C20177 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20177 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 -C20178 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -C20178 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20178 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-18 -C20179 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20179 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20179 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -C20180 SMILE CC1=CC=C(CC1)[C@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -C20180 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20180 InChIKey DYQFFTPJVWEYMH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C20181 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-18 -C20181 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C20181 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-18 -C20182 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C20182 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20182 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -C20183 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -C20183 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -C20183 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -C20184 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -C20184 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -C20184 InChIKey LHYHMMRYTDARSZ-KBUPBQIOSA-N Marvin 26.1 7 2026-09-18 -C20185 SMILE C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-18 -C20185 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -C20185 InChIKey VJVMMXUPZGOBSN-URKRXPPWSA-N Marvin 26.1 7 2026-09-18 -C20186 SMILE CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C20186 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -C20186 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-18 -C20187 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20187 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20187 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-18 -C20188 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20188 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20188 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 -C20189 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20189 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20189 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-18 -C20190 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -C20190 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -C20190 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 -C20191 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-18 -C20191 InChI InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20191 InChIKey BMTRRCREWLAQBX-CHJNBIAGSA-N Marvin 26.1 7 2026-09-18 -C20192 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -C20192 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20192 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 -C20193 SMILE CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20193 InChI InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20193 InChIKey BVMWOSNBDNNUBA-NBANTFJXSA-N Marvin 26.1 7 2026-09-18 -C20194 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20194 InChI 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InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -C20198 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 -C20199 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-18 -C20199 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-18 -C20199 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-18 -C20200 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20200 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -C20200 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 -C20201 SMILE COC1=C(C=O)C(=O)OC(=C1)[C@@H]1[C@@H](C)C=C[C@H]2CCCC[C@@H]12 C18H22O4 0 Marvin 26.1 7 2026-09-18 -C20201 InChI InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -C20201 InChIKey AWQLNKJBXASXDU-SFDCBXKLSA-N Marvin 26.1 7 2026-09-18 -C20202 SMILE CN(C)c1ccc(cc1)N=C1c2ccc(cc2Nc2cc(ccc12)[NH+]=C([O-])CC[NH+]1CCCC1)[NH+]=C([O-])CC[NH+]1CCCC1 C35H45N7O2 2 Marvin 26.1 7 2026-09-18 -C20202 InChI InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/p+2 C35H45N7O2 2 Marvin 26.1 7 2026-09-18 -C20202 InChIKey RKPYSYRMIXRZJT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -C20203 SMILE COc1cc(COC(=O)CCCC\C=C\C(C)C)ccc1O C18H26O4 0 Marvin 26.1 7 2026-09-18 -C20203 InChI InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+ C18H26O4 0 Marvin 26.1 7 2026-09-18 -C20203 InChIKey ZICNYIDDNJYKCP-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 -C20204 SMILE CS\C=C\C(\O)=N\CCO C6H11NO2S 0 Marvin 26.1 7 2026-09-18 -C20204 InChI InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ C6H11NO2S 0 Marvin 26.1 7 2026-09-18 -C20204 InChIKey NBRCIHAGNJRRRI-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 -C20205 SMILE C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](OC(C)=O)c1ccoc1 C22H28O5 0 Marvin 26.1 7 2026-09-18 -C20205 InChI InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19-,21+,22-/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-18 -C20205 InChIKey DZAYTXGDCMMRGZ-MHMMHEKKSA-N Marvin 26.1 7 2026-09-18 -C20206 SMILE CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CCC)C2=O)C1=O C25H28O8 -4 Marvin 26.1 7 2026-09-18 -C20206 InChI InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h30-33H,7-11H2,1-6H3/p-4 C25H28O8 -4 Marvin 26.1 7 2026-09-18 -C20206 InChIKey BTEFKZZSPZYUSO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -C20207 SMILE CC(C)CC(=O)c1c(O)c(C)c(O)c(C=O)c1O C13H16O5 0 Marvin 26.1 7 2026-09-18 -C20207 InChI InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3 C13H16O5 0 Marvin 26.1 7 2026-09-18 -C20207 InChIKey NGJANBBWZSMYRM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20208 SMILE C[C@@]1(CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C20208 InChI InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,16-,18-,19-,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -C20208 InChIKey REZQHIIQALKSCD-WKSOIMLMSA-M Marvin 26.1 7 2026-09-18 -C20209 SMILE OC1=C(OC(=CC1=O)C([O-])=O)C([O-])=O C7H2O7 -2 Marvin 26.1 7 2026-09-18 -C20209 InChI InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2 C7H2O7 -2 Marvin 26.1 7 2026-09-18 -C20209 InChIKey ZEGRKMXCOCRTCS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20210 SMILE COc1cc([O-])c2C(=O)C=C(C)Oc2c1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C20210 InChI InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-18 -C20210 InChIKey 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InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 C35H64O7 0 Marvin 26.1 7 2026-09-18 -C20213 InChIKey XNODZYPOIPVPRF-CGWDHHCXSA-N Marvin 26.1 7 2026-09-18 -C20214 SMILE C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12 C20H30O5 0 Marvin 26.1 7 2026-09-18 -C20214 InChI InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 C20H30O5 0 Marvin 26.1 7 2026-09-18 -C20214 InChIKey BOJKULTULYSRAS-OTESTREVSA-N Marvin 26.1 7 2026-09-18 -C20215 SMILE COc1cc(CN=C([O-])CCCC\C=C\CC(C)C)ccc1O C19H28NO3 -1 Marvin 26.1 7 2026-09-18 -C20215 InChI InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/p-1/b7-5+ C19H28NO3 -1 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -C20249 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-18 -C20249 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-18 -C20249 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 -C20250 SMILE C\C(=C\N)C(=O)OO C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C20250 InChI InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2- C4H7NO3 0 Marvin 26.1 7 2026-09-18 -C20250 InChIKey DYYSAMFOJRGAMQ-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 -C20251 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -C20251 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -C20251 InChIKey VYEGBDHSGHXOGT-QFYCRYKCSA-N Marvin 26.1 7 2026-09-18 -C20252 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 -C20252 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -C20252 InChIKey SQGZFRITSMYKRH-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -C20253 SMILE N\C=C/C([O-])=O C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -C20253 InChI InChI=1S/C3H5NO2/c4-2-1-3(5)6/h1-2H,4H2,(H,5,6)/p-1/b2-1- C3H4NO2 -1 Marvin 26.1 7 2026-09-18 -C20253 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -C20254 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -C20254 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -C20254 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -C20258 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 -C20258 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 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CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 -C20261 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -C20261 InChIKey DZVXRFMREAADPP-JXUBOQSCSA-N Marvin 26.1 7 2026-09-18 -C20262 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 -C20262 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-18 -C20262 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-18 -C20263 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C20263 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -C20263 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 -C20264 SMILE C[C@H](O)[C@@H](O)C1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -C20264 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4?,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -C20264 InChIKey FNKQXYHWGSIFBK-QERKPNDOSA-O Marvin 26.1 7 2026-09-18 -C20266 SMILE [NH3+]CCCC[NH+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 C21H29N5 2 Marvin 26.1 7 2026-09-18 -C20266 InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1 C21H29N5 2 Marvin 26.1 7 2026-09-18 -C20266 InChIKey WVLHHLRVNDMIAR-IBGZPJMESA-P Marvin 26.1 7 2026-09-18 -C20267 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-18 -C20267 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-18 -C20267 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20268 SMILE COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O C18H20O5 0 Marvin 26.1 7 2026-09-18 -C20268 InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- C18H20O5 0 Marvin 26.1 7 2026-09-18 -C20268 InChIKey HVXBOLULGPECHP-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 -C20269 SMILE COC1=C\C(=C\C=C)C=CC1=O C10H10O2 0 Marvin 26.1 7 2026-09-18 -C20269 InChI InChI=1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+ C10H10O2 0 Marvin 26.1 7 2026-09-18 -C20269 InChIKey CDFKJSCCQGJMHM-XBXARRHUSA-N Marvin 26.1 7 2026-09-18 -C20270 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 -C20270 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 -C20270 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-18 -C20271 SMILE CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-18 -C20271 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H13O3 -1 Marvin 26.1 7 2026-09-18 -C20271 InChIKey UJJNLVMCZZZXFW-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C20272 SMILE CC(C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C20272 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20272 InChIKey QMAYBMKBYCGXDH-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-18 -C20273 SMILE CC(C)[C@@H]1CCC(=C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C20273 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20273 InChIKey WRHGORWNJGOVQY-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-18 -C20274 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CCC(=C)C2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-18 -C20274 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20274 InChIKey UPVZPMJSRSWJHQ-XIQJJJERSA-N Marvin 26.1 7 2026-09-18 -C20275 SMILE CC(C)[C@@H]1CC[C@]2(C)C3CCC(C13)C2=C C15H24 0 Marvin 26.1 7 2026-09-18 -C20275 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20275 InChIKey VOBBUADSYROGAT-DYQPHDICSA-N Marvin 26.1 7 2026-09-18 -C20276 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-18 -C20276 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-18 -C20276 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-18 -C20277 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -C20277 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -C20277 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 -C20278 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -C20278 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -C20278 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 -C20279 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-18 -C20279 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-18 -C20279 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -C20280 SMILE Oc1ccc2c(\N=N\c3ccccc3)c(O)ccc2c1 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C20280 InChI InChI=1S/C16H12N2O2/c19-13-7-8-14-11(10-13)6-9-15(20)16(14)18-17-12-4-2-1-3-5-12/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C20280 InChIKey JVWRDWIVNBPMRR-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -C20281 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2ccccc12 C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C20281 InChI InChI=1S/C16H12N2O2/c19-13-8-6-12(7-9-13)17-18-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-18 -C20281 InChIKey VFCMIQSRZVLDRW-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -C20282 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2cc(O)ccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-18 -C20282 InChI InChI=1S/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-18 -C20282 InChIKey AKAPJADGYIGRPD-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -C20283 SMILE Oc1ccc(cc1O)\N=N\c1c(O)ccc2ccccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-18 -C20283 InChI InChI=1S/C16H12N2O3/c19-13-8-6-11(9-15(13)21)17-18-16-12-4-2-1-3-10(12)5-7-14(16)20/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-18 -C20283 InChIKey SBQMYKDRQXVKJM-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -C20284 SMILE N#[N+]c1ccccc1 C6H5N2 1 Marvin 26.1 7 2026-09-18 -C20284 InChI InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1 C6H5N2 1 Marvin 26.1 7 2026-09-18 -C20284 InChIKey CIZVQWNPBGYCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20285 SMILE CC([O-])=[NH+]c1ccc(cc1)-c1ccccc1 C14H13NO 0 Marvin 26.1 7 2026-09-18 -C20285 InChI InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16) C14H13NO 0 Marvin 26.1 7 2026-09-18 -C20285 InChIKey SVLDILRDQOVJED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20286 SMILE Cn1c(NO)nc2ncc(cc12)-c1ccccc1 C13H12N4O 0 Marvin 26.1 7 2026-09-18 -C20286 InChI InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16) C13H12N4O 0 Marvin 26.1 7 2026-09-18 -C20286 InChIKey DCVWQAGUQFBCTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20287 SMILE CC(=O)ONc1nc2ncc(cc2n1C)-c1ccccc1 C15H14N4O2 0 Marvin 26.1 7 2026-09-18 -C20287 InChI InChI=1S/C15H14N4O2/c1-10(20)21-18-15-17-14-13(19(15)2)8-12(9-16-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17,18) C15H14N4O2 0 Marvin 26.1 7 2026-09-18 -C20287 InChIKey OVPSYMLYTZOTQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20288 SMILE Cn1c(NOS([O-])(=O)=O)nc2ncc(cc12)-c1ccccc1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-18 -C20288 InChI InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)/p-1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-18 -C20288 InChIKey LPVOGSWZCYNQGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20289 SMILE Cn1c(NO)nc2c1ccc1ncccc21 C11H10N4O 0 Marvin 26.1 7 2026-09-18 -C20289 InChI 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InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C40H58O2 0 Marvin 26.1 7 2026-09-18 -C20332 InChIKey LAMXZCLZRAUDED-WDJSDFAOSA-N Marvin 26.1 7 2026-09-18 -C20333 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 -C20333 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-18 -C20333 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 -C20334 SMILE OCCCCC(O)CO C6H14O3 0 Marvin 26.1 7 2026-09-18 -C20334 InChI InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2 C6H14O3 0 Marvin 26.1 7 2026-09-18 -C20334 InChIKey ZWVMLYRJXORSEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20335 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 -C20335 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -C20335 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20336 SMILE [NH4+].[NH4+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1S([O-])(=O)=O C37H42N4O9S3 0 Marvin 26.1 7 2026-09-18 -C20336 InChI InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3 C37H42N4O9S3 0 Marvin 26.1 7 2026-09-18 -C20336 InChIKey HMEKVHWROSNWPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20337 SMILE [Na+].[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S([O-])(=O)=O)c3C(=O)c4ccccc4C(=O)c23)c(c1)S([O-])(=O)=O C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-18 -C20337 InChI InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-18 -C20337 InChIKey FPAYXBWMYIMERV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20338 SMILE CCCCCCCCCCC(CO)CCCCCCCC C20H42O 0 Marvin 26.1 7 2026-09-18 -C20338 InChI InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3 C20H42O 0 Marvin 26.1 7 2026-09-18 -C20338 InChIKey LEACJMVNYZDSKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20339 SMILE CN(C)C(C)=O C4H9NO 0 Marvin 26.1 7 2026-09-18 -C20339 InChI InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 C4H9NO 0 Marvin 26.1 7 2026-09-18 -C20339 InChIKey FXHOOIRPVKKKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20340 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C24H41O7 -1 Marvin 26.1 7 2026-09-18 -C20340 InChI InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/p-1/t19-,23+/m0/s1 C24H41O7 -1 Marvin 26.1 7 2026-09-18 -C20340 InChIKey LITUBCVUXPBCGA-WMZHIEFXSA-M Marvin 26.1 7 2026-09-18 -C20341 SMILE [Na+].[Na+].OC(CC([O-])=O)C([O-])=O C4H4Na2O5 0 Marvin 26.1 7 2026-09-18 -C20341 InChI InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2 C4H4Na2O5 0 Marvin 26.1 7 2026-09-18 -C20341 InChIKey WPUMTJGUQUYPIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20342 SMILE CC(C)COC(=O)c1ccc(O)cc1 C11H14O3 0 Marvin 26.1 7 2026-09-18 -C20342 InChI InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3 C11H14O3 0 Marvin 26.1 7 2026-09-18 -C20342 InChIKey XPJVKCRENWUEJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20343 SMILE CC(C)OC(=O)c1ccc(O)cc1 C10H12O3 0 Marvin 26.1 7 2026-09-18 -C20343 InChI InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 -C20343 InChIKey CMHMMKSPYOOVGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20344 SMILE [Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1\N=N\c1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-18 -C20344 InChI InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;; C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-18 -C20344 InChIKey SWGJCIMEBVHMTA-ZRUFZDNISA-K Marvin 26.1 7 2026-09-18 -C20345 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 -C20345 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 -C20345 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20346 SMILE [Na+].[Na+].Nc1cc(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-18 -C20346 InChI InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b19-18+;; C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-18 -C20346 InChIKey LQJVOKWHGUAUHK-BUFQOAPZSA-L Marvin 26.1 7 2026-09-18 -C20347 SMILE [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=C2C=C(I)C(=O)C(I)=C2Oc2c(I)c([O-])c(I)cc12 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-18 -C20347 InChI InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-18 -C20347 InChIKey UWBXIFCTIZXXLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20348 SMILE [Na+].CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3[o+]c2c1)N(CC)CC C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-18 -C20348 InChI InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-18 -C20348 InChIKey SXQCTESRRZBPHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20349 SMILE [Na+].[Na+].[O-]S(=O)(=O)c1cc(c2[nH+]c(ccc2c1)[C-]1C(=O)c2ccccc2C1=O)S([O-])(=O)=O C18H9NNa2O8S2 0 Marvin 26.1 7 2026-09-18 -C20349 InChI InChI=1S/C18H10NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8H,(H,22,23,24)(H,25,26,27);;/q-1;2*+1/p-1 C18H9NNa2O8S2 0 Marvin 26.1 7 2026-09-18 -C20349 InChIKey USTGTCBGFHFTIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20350 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-18 -C20350 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-18 -C20350 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-18 -C20351 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-18 -C20351 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-18 -C20351 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 -C20352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C55H89O11P2 -3 Marvin 26.1 7 2026-09-18 -C20352 InChI InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H89O11P2 -3 Marvin 26.1 7 2026-09-18 -C20352 InChIKey NUWRQHMMPHBACN-VSQGLHABSA-K Marvin 26.1 7 2026-09-18 -C20353 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -C20353 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -C20353 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 -C20354 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 -C20354 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 -C20354 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-18 -C20355 SMILE CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC C27H50O6 0 Marvin 26.1 7 2026-09-18 -C20355 InChI InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3 C27H50O6 0 Marvin 26.1 7 2026-09-18 -C20355 InChIKey DGSZGZSCHSQXFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20356 SMILE CC(C)CCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-18 -C20356 InChI InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-18 -C20356 InChIKey XDOFQFKRPWOURC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20357 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -C20357 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -C20357 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-18 -C20358 SMILE [Na+].[Na+].[Na+].[Ca++].CCOc1ccc(CC(CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O)[NH+](CC([O-])=O)CC([O-])=O)cc1 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-18 -C20358 InChI InChI=1S/C23H33N3O11.Ca.3Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;+2;3*+1/p-3 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-18 -C20358 InChIKey NAHFLJIBOXGAOE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -C20359 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 -C20359 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-18 -C20359 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-18 -C20360 SMILE [Na+].CC(=C)CS([O-])(=O)=O C4H7NaO3S 0 Marvin 26.1 7 2026-09-18 -C20360 InChI InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1 C4H7NaO3S 0 Marvin 26.1 7 2026-09-18 -C20360 InChIKey SZHIIIPPJJXYRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20361 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C20361 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -C20361 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20362 SMILE CCC1=C(O)C(=O)C=CO1 C7H8O3 0 Marvin 26.1 7 2026-09-18 -C20362 InChI InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-18 -C20362 InChIKey YIKYNHJUKRTCJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20363 SMILE O=C1OCCO1 C3H4O3 0 Marvin 26.1 7 2026-09-18 -C20363 InChI InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 C3H4O3 0 Marvin 26.1 7 2026-09-18 -C20363 InChIKey KMTRUDSVKNLOMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20364 SMILE OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C20364 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5-/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -C20364 InChIKey CIWBSHSKHKDKBQ-DUZGATOHSA-M Marvin 26.1 7 2026-09-18 -C20365 SMILE CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC C28H54O2 0 Marvin 26.1 7 2026-09-18 -C20365 InChI InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- C28H54O2 0 Marvin 26.1 7 2026-09-18 -C20365 InChIKey SASYSVUEVMOWPL-NXVVXOECSA-N Marvin 26.1 7 2026-09-18 -C20366 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 -C20366 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 -C20366 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -C20367 SMILE [O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-18 -C20367 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3+ C7H3NO7 -2 Marvin 26.1 7 2026-09-18 -C20367 InChIKey WQSLVSOAROUIFS-MVJNYCIBSA-L Marvin 26.1 7 2026-09-18 -C20368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 -C20368 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 -C20368 InChIKey YRIPSPRNAZBQAG-VSQGLHABSA-M Marvin 26.1 7 2026-09-18 -C20369 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-18 -C20369 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-18 -C20369 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-18 -C20370 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-18 -C20370 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-18 -C20370 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-18 -C20371 SMILE COC(=O)[C@@H]1C2CCC(CC1=O)[NH+]2C C10H16NO3 1 Marvin 26.1 7 2026-09-18 -C20371 InChI InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6?,7?,9-/m1/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 -C20371 InChIKey WXEMSGQRTGSYOG-QXUHLLMWSA-O Marvin 26.1 7 2026-09-18 -C20372 SMILE COC(=O)CC(=O)CC(=O)S[*] C6H7O4S 0 Marvin 26.1 7 2026-09-18 -C20373 SMILE COC(=O)CC(O)CC(=O)S[*] C6H9O4S 0 Marvin 26.1 7 2026-09-18 -C20374 SMILE COC(=O)C\C=C\C(=O)S[*] C6H7O3S 0 Marvin 26.1 7 2026-09-18 -C20375 SMILE COC(=O)CCCC(=O)S[*] C6H9O3S 0 Marvin 26.1 7 2026-09-18 -C20376 SMILE COC(=O)CCCC(=O)CC(=O)S[*] C8H11O4S 0 Marvin 26.1 7 2026-09-18 -C20377 SMILE COC(=O)CCCC(O)CC(=O)S[*] C8H13O4S 0 Marvin 26.1 7 2026-09-18 -C20378 SMILE COC(=O)CCC\C=C\C(=O)S[*] C8H11O3S 0 Marvin 26.1 7 2026-09-18 -C20379 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -C20379 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -C20379 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 -C20380 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O C17H19O6 -1 Marvin 26.1 7 2026-09-18 -C20380 InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+ C17H19O6 -1 Marvin 26.1 7 2026-09-18 -C20380 InChIKey HPNSFSBZBAHARI-RUDMXATFSA-M Marvin 26.1 7 2026-09-18 -C20381 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -C20381 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -C20381 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20382 SMILE [O-]c1[nH]cc[nH+]1 C3H4N2O 0 Marvin 26.1 7 2026-09-18 -C20382 InChI InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-18 -C20382 InChIKey AICIYIDUYNFPRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20383 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C23H27O12 -1 Marvin 26.1 7 2026-09-18 -C20383 InChI InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/p-1/b9-4+/t16-,17-,18+,20-,23+/m0/s1 C23H27O12 -1 Marvin 26.1 7 2026-09-18 -C20383 InChIKey QBMSTEZXAMABFF-UEARNRKISA-M Marvin 26.1 7 2026-09-18 -C20384 SMILE [O-]C(=O)CC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C20384 InChI InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/p-1/t4-,5-,7-/m0/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -C20384 InChIKey QDFGCLSCEPNVQP-VPLCAKHXSA-M Marvin 26.1 7 2026-09-18 -C20385 SMILE [O-]C(=O)[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C6H7N2O3S -1 Marvin 26.1 7 2026-09-18 -C20385 InChI InChI=1S/C6H8N2O3S/c9-5(10)4-3-2(1-12-4)7-6(11)8-3/h2-4H,1H2,(H,9,10)(H2,7,8,11)/p-1/t2-,3-,4+/m0/s1 C6H7N2O3S -1 Marvin 26.1 7 2026-09-18 -C20385 InChIKey ZYTPHRLFUPVWJX-YVZJFKFKSA-M Marvin 26.1 7 2026-09-18 -C20386 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 -C20386 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-18 -C20386 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-18 -C20387 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1(=O)=O C10H15N2O5S -1 Marvin 26.1 7 2026-09-18 -C20387 InChI InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O5S -1 Marvin 26.1 7 2026-09-18 -C20387 InChIKey QPFQYMONYBAUCY-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 -C20388 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 -C20388 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 -C20388 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 -C20389 SMILE [Br-].CCCCCCCCCCCC[N+](C)(C)C C15H34BrN 0 Marvin 26.1 7 2026-09-18 -C20389 InChI InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1 C15H34BrN 0 Marvin 26.1 7 2026-09-18 -C20389 InChIKey XJWSAJYUBXQQDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20390 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -C20390 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -C20390 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 -C20394 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C20394 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -C20394 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -C20395 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C20395 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-18 -C20395 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-18 -C20396 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 -C20396 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 -C20396 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20397 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 -C20397 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-18 -C20397 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-18 -C20398 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-18 -C20398 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-18 -C20398 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-18 -C20399 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -C20399 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -C20399 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 -C20400 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 -C20400 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15?/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 -C20400 InChIKey QNHNMKVZFMGGJB-OXJFZGGMSA-M Marvin 26.1 7 2026-09-18 -C20402 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -C20402 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -C20402 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-18 -C20403 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C20403 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C20403 InChIKey IZHNAGBQRXWHMT-DEWKPKHESA-M Marvin 26.1 7 2026-09-18 -C20404 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -C20404 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15?/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -C20404 InChIKey DCFDRCCHOOORSB-QCMHXBKZSA-M Marvin 26.1 7 2026-09-18 -C20405 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3[C@@H](O)C(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C20405 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -C20405 InChIKey WBLTVUMJMJIOGQ-WPGHWDGSSA-M Marvin 26.1 7 2026-09-18 -C20406 SMILE CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -C20406 InChI InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+ C22H31O4 -1 Marvin 26.1 7 2026-09-18 -C20406 InChIKey SEEZIOZEUUMJME-FOWTUZBSSA-M Marvin 26.1 7 2026-09-18 -C20407 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 -C20407 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 -C20407 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 -C20408 SMILE C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -C20408 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -C20408 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 -C20409 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -C20409 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -C20409 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 -C20410 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-18 -C20410 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-18 -C20410 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -C20411 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 -C20411 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-18 -C20411 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-18 -C20412 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 -C20412 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-18 -C20412 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-18 -C20413 SMILE CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C20413 InChI InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-18 -C20413 InChIKey VHFNTMSJVWRHBO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -C20414 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -C20414 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -C20414 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20415 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C20415 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -C20415 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 -C20416 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 -C20416 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 -C20416 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-18 -C20417 SMILE CCCCCc1cc(O)cc(O)c1C([O-])=O C12H15O4 -1 Marvin 26.1 7 2026-09-18 -C20417 InChI InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1 C12H15O4 -1 Marvin 26.1 7 2026-09-18 -C20417 InChIKey SXFKFRRXJUJGSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20418 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -C20418 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -C20418 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-18 -C20419 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -C20419 InChI 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C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -C20428 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -C20428 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 -C20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -C20429 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -C20429 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 -C20430 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-18 -C20430 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 -C20430 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-18 -C20431 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -C20431 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -C20431 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-18 -C20432 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-18 -C20432 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30?/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-18 -C20432 InChIKey LRCNPQXZCZKGDI-BWVPLTABSA-N Marvin 26.1 7 2026-09-18 -C20433 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -C20433 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 -C20433 InChIKey FJYZTSTYDFHWJY-XTXCCEEPSA-N Marvin 26.1 7 2026-09-18 -C20434 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -C20434 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-18 -C20434 InChIKey UJRFKENHJISTAF-HZJHGMKZSA-N Marvin 26.1 7 2026-09-18 -C20435 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 -C20435 InChI 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InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-18 -C20496 InChIKey JVROXMCODLRLLV-LCENJUANSA-N Marvin 26.1 7 2026-09-18 -C20497 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 -C20497 InChI 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C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -C20498 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -C20498 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 -C20499 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 -C20499 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 -C20499 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C20500 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -C20500 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -C20500 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 -C20501 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -C20501 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -C20501 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 -C20502 SMILE CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H18O8 0 Marvin 26.1 7 2026-09-18 -C20502 InChI InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 -C20502 InChIKey JJDSVOQKAOJVOK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -C20503 SMILE CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 -C20503 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O8 0 Marvin 26.1 7 2026-09-18 -C20503 InChIKey JGXCLZAVTLWCBF-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 -C20504 SMILE CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O8 -1 Marvin 26.1 7 2026-09-18 -C20504 InChI InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O8 -1 Marvin 26.1 7 2026-09-18 -C20504 InChIKey HORUZDQRRJSTED-SECBINFHSA-M Marvin 26.1 7 2026-09-18 -C20505 SMILE CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O9 0 Marvin 26.1 7 2026-09-18 -C20505 InChI InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O9 0 Marvin 26.1 7 2026-09-18 -C20505 InChIKey DYJNRRXQVSJBAA-LXGOIASLSA-N Marvin 26.1 7 2026-09-18 -C20506 SMILE CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-18 -C20506 InChI InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O9 -1 Marvin 26.1 7 2026-09-18 -C20506 InChIKey BWYUKBCRHDFWFF-SECBINFHSA-M Marvin 26.1 7 2026-09-18 -C20507 SMILE OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C18H14O8 0 Marvin 26.1 7 2026-09-18 -C20507 InChI InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1 C18H14O8 0 Marvin 26.1 7 2026-09-18 -C20507 InChIKey CMMJVRKBQZHKPV-VIIUKITBSA-N Marvin 26.1 7 2026-09-18 -C20508 SMILE OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C18H16O8 0 Marvin 26.1 7 2026-09-18 -C20508 InChI InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1 C18H16O8 0 Marvin 26.1 7 2026-09-18 -C20508 InChIKey ZLIRCPWCWHTYNP-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -C20509 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-18 -C20509 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-18 -C20509 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-18 -C20510 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-18 -C20510 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-18 -C20510 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 -C20511 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 -C20511 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 -C20511 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-18 -C20512 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -C20512 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -C20512 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -C20513 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -C20513 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -C20513 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -C20514 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 -C20514 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 -C20514 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -C20515 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C20515 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 -C20515 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20516 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -C20516 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -C20516 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 -C20517 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C20517 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -C20517 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -C20518 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-18 -C20518 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-18 -C20518 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-18 -C20519 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C20519 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -C20519 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -C20520 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C20520 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -C20520 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 -C20521 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -C20521 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -C20521 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-18 -C20522 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C20522 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 -C20522 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39N 0 Marvin 26.1 7 2026-09-18 -C20525 InChI InChI=1S/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+ C28H39N 0 Marvin 26.1 7 2026-09-18 -C20525 InChIKey NABXYEMKOPGTET-XKFYHEJLSA-N Marvin 26.1 7 2026-09-18 -C20526 SMILE CC(C)=CCC[C@]1(C)O[C@H]1CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39NO 0 Marvin 26.1 7 2026-09-18 -C20526 InChI InChI=1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 -C20526 InChIKey QYURLADRFYOWFT-FAHBDJPOSA-N Marvin 26.1 7 2026-09-18 -C20527 SMILE CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO 0 Marvin 26.1 7 2026-09-18 -C20527 InChI InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-18 -C20527 InChIKey XOLHQUYGSUGTQA-DFGZTGKASA-N Marvin 26.1 7 2026-09-18 -C20528 SMILE CC(C)(O)[C@@H]1C[C@H]2O[C@@]22[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20528 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19+,20-,21-,22+,25-,26+,27-/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20528 InChIKey ZUYOYPXENZYYBN-SDVLGWPOSA-N Marvin 26.1 7 2026-09-18 -C20529 SMILE CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO2 0 Marvin 26.1 7 2026-09-18 -C20529 InChI InChI=1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 -C20529 InChIKey MGMVWCQTEHKAMT-LGMOUBFGSA-N Marvin 26.1 7 2026-09-18 -C20530 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 -C20530 InChI InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-18 -C20530 InChIKey WLAIEIMDXUAGPY-HSECPPETSA-N Marvin 26.1 7 2026-09-18 -C20531 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O C27H33NO3 0 Marvin 26.1 7 2026-09-18 -C20531 InChI InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1 C27H33NO3 0 Marvin 26.1 7 2026-09-18 -C20531 InChIKey GYSZYWSJZCKCBD-LXGUAGHKSA-N Marvin 26.1 7 2026-09-18 -C20532 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-18 -C20532 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-18 -C20532 InChIKey HLCKUKPXCBHDAV-HNOCWHLJSA-N Marvin 26.1 7 2026-09-18 -C20533 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H47NO6 0 Marvin 26.1 7 2026-09-18 -C20533 InChI InChI=1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3/t18-,22+,24-,26-,28+,29+,31+,34+,35+,36-,37-/m0/s1 C37H47NO6 0 Marvin 26.1 7 2026-09-18 -C20533 InChIKey WKUCFTWHKWDORS-UQJAYCGQSA-N Marvin 26.1 7 2026-09-18 -C20534 SMILE CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO2 0 Marvin 26.1 7 2026-09-18 -C20534 InChI InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1 C27H35NO2 0 Marvin 26.1 7 2026-09-18 -C20534 InChIKey FDYCJJJTQUSEOV-HEPDKZGESA-N Marvin 26.1 7 2026-09-18 -C20535 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20535 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20535 InChIKey FROHWGGMFSFTTA-PEYQONPESA-N Marvin 26.1 7 2026-09-18 -C20536 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 -C20536 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 -C20536 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 -C20542 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)[C@]22O[C@@H]2[C@@H]1O C27H35NO4 0 Marvin 26.1 7 2026-09-18 -C20542 InChI InChI=1S/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1 C27H35NO4 0 Marvin 26.1 7 2026-09-18 -C20542 InChIKey HQCFFTUWLGPTOV-AUKBYRCRSA-N Marvin 26.1 7 2026-09-18 -C20543 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C27H35NO5 0 Marvin 26.1 7 2026-09-18 -C20543 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-18 -C20543 InChIKey AKOANWZRKXOJTC-ZWNZASDISA-N Marvin 26.1 7 2026-09-18 -C20545 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C32H43NO5 0 Marvin 26.1 7 2026-09-18 -C20545 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-18 -C20545 InChIKey GLVMTITYOKYZRQ-JSVBYLJXSA-N Marvin 26.1 7 2026-09-18 -C20546 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 -C20546 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 -C20546 InChIKey WUOATFFODCBZBE-SCGIUCFSSA-N Marvin 26.1 7 2026-09-18 -C20548 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H49NO7 0 Marvin 26.1 7 2026-09-18 -C20548 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-18 -C20548 InChIKey GIHSQRKLXKCZNX-FHDNRYQMSA-N Marvin 26.1 7 2026-09-18 -C20549 SMILE CC(=O)OC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C39H51NO8 0 Marvin 26.1 7 2026-09-18 -C20549 InChI InChI=1S/C39H51NO8/c1-18(41)46-35(6,7)31-29(43)32-39(47-32)25(45-31)13-14-36(8)37(9)19(12-15-38(36,39)44)16-22-26-21-17-23-27(34(4,5)48-33(23,2)3)28(42)20(21)10-11-24(26)40-30(22)37/h10-11,19,23,25,27,29,31-32,40,43-44H,12-17H2,1-9H3/t19-,23+,25-,27-,29+,31-,32+,36+,37+,38-,39-/m0/s1 C39H51NO8 0 Marvin 26.1 7 2026-09-18 -C20549 InChIKey VNMQQZRCEWTMBA-RBWQMGEFSA-N Marvin 26.1 7 2026-09-18 -C20550 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C42H57NO7 0 Marvin 26.1 7 2026-09-18 -C20550 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-18 -C20550 InChIKey XERCMAQJPCQQAO-OKQVYEMSSA-N Marvin 26.1 7 2026-09-18 -C20551 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)[C@@H]8[C@@H](Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 -C20551 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 -C20551 InChIKey HGBZMCXKHKZYBF-WZGHVFPCSA-N Marvin 26.1 7 2026-09-18 -C20552 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33C(O[C@@H]2C(C)(C)O1)=CC[C@]1(C)[C@]2(C)[C@H](Cc4c2[nH]c2ccccc42)CC[C@@]31O C32H39NO5 0 Marvin 26.1 7 2026-09-18 -C20552 InChI InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H39NO5 0 Marvin 26.1 7 2026-09-18 -C20552 InChIKey LUGOSEHTWGECJM-KYKWBTGESA-N Marvin 26.1 7 2026-09-18 -C20553 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-18 -C20553 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-18 -C20553 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-18 -C20554 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -C20554 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -C20554 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-18 -C20555 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -C20555 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -C20555 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-18 -C20558 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20558 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21-,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -C20558 InChIKey FROHWGGMFSFTTA-JJDIRLSQSA-N Marvin 26.1 7 2026-09-18 -C20559 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-18 -C20559 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-18 -C20559 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -C20560 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-18 -C20560 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 -C20560 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -C20561 SMILE CC(C)=CCc1cc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@H](O[C@H]6CC[C@]5(C)[C@@]34C)C(C)(C)O)c2cc1CC=C(C)C C37H49NO4 0 Marvin 26.1 7 2026-09-18 -C20561 InChI InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1 C37H49NO4 0 Marvin 26.1 7 2026-09-18 -C20561 InChIKey YMPSZJNRZBHLRI-OGYDQXLWSA-N Marvin 26.1 7 2026-09-18 -C20562 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -C20562 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -C20562 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 -C20563 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -C20563 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -C20563 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -C20564 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-18 -C20564 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-18 -C20564 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-18 -C20565 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -C20565 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -C20565 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 -C20566 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C20566 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -C20566 InChIKey FBQANDYMCCZFCT-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 -C20567 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 -C20567 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-18 -C20567 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 -C20568 SMILE OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 -C20568 InChI InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 -C20568 InChIKey YKHKYDDELRYDNQ-WGLSOIFHSA-N Marvin 26.1 7 2026-09-18 -C20569 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -C20569 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -C20569 InChIKey HMFHBZSHGGEWLO-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -C20570 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-18 -C20570 InChI InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-18 -C20570 InChIKey HANDMAIZTZRPTQ-PMOQGPMASA-N Marvin 26.1 7 2026-09-18 -C20571 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-18 -C20571 InChI InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1 C15H26O13 0 Marvin 26.1 7 2026-09-18 -C20571 InChIKey OUGBMVAQMSBUQH-AVVLTFFASA-N Marvin 26.1 7 2026-09-18 -C20572 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H34O17 0 Marvin 26.1 7 2026-09-18 -C20572 InChI 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InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-18 -C20594 InChIKey UGMIZDAXWBVEKZ-VBESAKQLSA-N Marvin 26.1 7 2026-09-18 -C20595 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@@H]6O[C@@H](OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-18 -C20595 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-18 -C20595 InChIKey HXQRMKPANJZAHF-GYGPEUFLSA-N Marvin 26.1 7 2026-09-18 -C20596 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)C2=C[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO4 0 Marvin 26.1 7 2026-09-18 -C20596 InChI InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23+,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1 C37H45NO4 0 Marvin 26.1 7 2026-09-18 -C20596 InChIKey XOASTWITKYDKAJ-PPQPEBMASA-N Marvin 26.1 7 2026-09-18 -C20597 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5ccc6[nH]c4c1c6c5[C@]23O C37H45NO6 0 Marvin 26.1 7 2026-09-18 -C20597 InChI InChI=1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H45NO6 0 Marvin 26.1 7 2026-09-18 -C20597 InChIKey LTCFBVUSILPMGG-BRSLXYMHSA-N Marvin 26.1 7 2026-09-18 -C20598 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)c(Cl)cc3[nH]c4c1c23 C37H44ClNO5 0 Marvin 26.1 7 2026-09-18 -C20598 InChI InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H44ClNO5 0 Marvin 26.1 7 2026-09-18 -C20598 InChIKey YWORPEZTBDVGCS-JCMMWUKFSA-N Marvin 26.1 7 2026-09-18 -C20599 SMILE CC1(C)O[C@@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@@H]3OC(C)(C)[C@H]4C[C@@H]6C(=C)Cc7c(Cl)cc8[nH]c5c3c8c7[C@]46O)O[C@H]12 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 -C20599 InChI InChI=1S/C37H44ClNO6/c1-15-12-16-19(38)14-20-23-24-26(43-31(2,3)21-13-18(15)36(21,41)25(16)23)17-8-11-35(40)33(6,34(17,7)28(24)39-20)10-9-22-37(35)30(45-37)27-29(42-22)32(4,5)44-27/h14,17-18,21-22,26-27,29-30,39-41H,1,8-13H2,2-7H3/t17-,18+,21+,22-,26-,27-,29-,30+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-18 -C20599 InChIKey HYLKKEXCEIKCIN-XKRGAXACSA-N Marvin 26.1 7 2026-09-18 -C20600 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7[C@H](O)c6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO5 0 Marvin 26.1 7 2026-09-18 -C20600 InChI InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1 C37H47NO5 0 Marvin 26.1 7 2026-09-18 -C20600 InChIKey FYYNBFCZCKFSKS-QSDHUPEDSA-N Marvin 26.1 7 2026-09-18 -C20601 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7Cc6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO4 0 Marvin 26.1 7 2026-09-18 -C20601 InChI InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1 C37H47NO4 0 Marvin 26.1 7 2026-09-18 -C20601 InChIKey HVLXXQDJGPKVMK-NCVKUBNTSA-N Marvin 26.1 7 2026-09-18 -C20602 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -C20602 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -C20602 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 -C20603 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -C20603 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -C20603 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 -C20604 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-18 -C20604 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-18 -C20604 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-18 -C20605 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-18 -C20605 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-18 -C20605 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-18 -C20607 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 -C20607 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 -C20607 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -C20608 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C20608 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -C20608 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -C20609 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -C20609 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -C20609 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20612 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -C20612 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -C20612 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 -C20613 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -C20613 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -C20613 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 -C20614 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -C20614 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -C20614 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 -C20617 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20617 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20617 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 -C20618 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20618 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20618 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 -C20619 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20619 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -C20619 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 -C20620 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -C20620 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -C20620 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 -C20621 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -C20621 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -C20621 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 -C20622 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -C20622 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -C20622 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 -C20623 SMILE CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O C39H68O2S2 0 Marvin 26.1 7 2026-09-18 -C20623 InChI InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-18 -C20623 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20624 SMILE CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O C39H66O2S2 0 Marvin 26.1 7 2026-09-18 -C20624 InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C39H66O2S2 0 Marvin 26.1 7 2026-09-18 -C20624 InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20625 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -C20625 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -C20625 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 -C20626 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -C20626 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88?,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -C20626 InChIKey UQYSJTDLRLYPNU-ABPCESQWSA-J Marvin 26.1 7 2026-09-18 -C20627 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -C20627 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40?,41?,42?,43?,44?,45?,46-,47+,49+,50+,51+/m0/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -C20627 InChIKey JXITWCJAPKTFER-DNLMLEHESA-K Marvin 26.1 7 2026-09-18 -C20628 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -C20628 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38?,39?,40?,41?,42?,43?,44-,45-/m0/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -C20628 InChIKey REWAKYJADCBFMU-CIFIPRASSA-M Marvin 26.1 7 2026-09-18 -C20629 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -C20629 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -C20629 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20630 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -C20630 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -C20630 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 -C20631 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C20631 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -C20631 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 -C20632 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-18 -C20632 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18+,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-18 -C20632 InChIKey GKRMJALKMNRHGF-OKBBACTKSA-N Marvin 26.1 7 2026-09-18 -C20633 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 -C20633 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 -C20633 InChIKey XBDTWBSMNXMGIJ-CPSMVOCUSA-N Marvin 26.1 7 2026-09-18 -C20634 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C20634 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -C20634 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20635 SMILE COC(=O)Cc1c[nH]c2ccccc12 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C20635 InChI InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -C20635 InChIKey KTHADMDGDNYQRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20636 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -C20636 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -C20636 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -C20637 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)cc2OC1=O)C([O-])=O C16H10N2O7 -2 Marvin 26.1 7 2026-09-18 -C20637 InChI InChI=1S/C16H12N2O7/c1-6-9(15(22)23)5-17-11(6)14(21)18-12-13(20)8-3-2-7(19)4-10(8)25-16(12)24/h2-5,17,19-20H,1H3,(H,18,21)(H,22,23)/p-2 C16H10N2O7 -2 Marvin 26.1 7 2026-09-18 -C20637 InChIKey APLLJBJPUGBNAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -C20638 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -C20638 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 -C20639 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -C20639 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -C20639 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -C20640 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -C20640 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -C20640 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -C20641 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -C20641 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -C20641 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 -C20642 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -C20642 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37?,38?,39?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -C20642 InChIKey ZEUIOZPPYUDCRR-RSLURMCMSA-K Marvin 26.1 7 2026-09-18 -C20643 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 -C20643 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 -C20643 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20644 SMILE [NH3+][C@@H](CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -C20644 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,4?,6?/m0/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -C20644 InChIKey OABFYXXSGQYCAM-ZNRXLLLOSA-L Marvin 26.1 7 2026-09-18 -C20645 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C20645 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -C20645 InChIKey QPJVMBTYPHYUOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20646 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -C20646 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -C20646 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C20651 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -C20651 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -C20651 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -C20653 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 -C20653 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2/t11-/m1/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-18 -C20653 InChIKey ZNAJIKYTBCGAQQ-LLVKDONJSA-L Marvin 26.1 7 2026-09-18 -C20654 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 -C20654 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 -C20654 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20657 SMILE C[C@@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 -C20657 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C4H10O2 0 Marvin 26.1 7 2026-09-18 -C20657 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -C20658 SMILE CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -C20658 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -C20658 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -C20663 SMILE [*]NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC([*])=O C7H9N4O2 1 Marvin 26.1 7 2026-09-18 -C20664 SMILE CC1(C)C2CCC1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C20664 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -C20664 InChIKey VZPAJODTZAAANV-CCNFQMFXSA-K Marvin 26.1 7 2026-09-18 -C20666 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -C20666 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -C20666 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-18 -C20667 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -C20667 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -C20667 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-18 -C20668 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -C20668 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -C20668 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 -C20669 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-18 -C20669 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-18 -C20669 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20670 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -C20670 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -C20670 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-18 -C20672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 -C20672 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-18 -C20672 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-18 -C20673 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -C20673 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -C20673 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C20674 SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 -C20674 InChI InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 -C20674 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -C20675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -C20676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3S -3 Marvin 26.1 7 2026-09-18 -C20677 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 -C20677 InChI InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/p-1/b6-3+/t11-/m0/s1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 -C20677 InChIKey CCIXZFJYFQJTGK-GQOHGMTASA-M Marvin 26.1 7 2026-09-18 -C20678 SMILE 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InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -C20682 InChIKey NPFKVELMLMVECN-LEBCEQFGSA-K Marvin 26.1 7 2026-09-18 -C20683 SMILE [*]CCC(=O)S[*] C3H4OS 0 Marvin 26.1 7 2026-09-18 -C20684 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -C20684 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -C20684 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -C20685 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C20685 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C20685 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -C20686 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C20686 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -C20686 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -C20687 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C20687 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-18 -C20687 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -C20689 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-18 -C20689 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-18 -C20689 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-18 -C20690 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -C20690 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -C20690 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 -C20692 SMILE C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H36O 0 Marvin 26.1 7 2026-09-18 -C20692 InChI InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- C27H36O 0 Marvin 26.1 7 2026-09-18 -C20692 InChIKey PJEHRCCPERVGEC-OLTPUEGQSA-N Marvin 26.1 7 2026-09-18 -C20693 SMILE C\C(=C\OC1OC(=O)C(C)=C1)\C=C\C1=C(C)CCCC1(C)C C19H26O3 0 Marvin 26.1 7 2026-09-18 -C20693 InChI InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12- C19H26O3 0 Marvin 26.1 7 2026-09-18 -C20693 InChIKey OTIYLZVFQIMLQH-FRGMPSNRSA-N Marvin 26.1 7 2026-09-18 -C20694 SMILE C\C(\C=C\C=O)=C/C=C/O C8H10O2 0 Marvin 26.1 7 2026-09-18 -C20694 InChI InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+ C8H10O2 0 Marvin 26.1 7 2026-09-18 -C20694 InChIKey TYQZWSFEJJSSQR-YUHMVAQCSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 C30H52O3 0 Marvin 26.1 7 2026-09-18 -C20715 InChIKey PYXFVCFISTUSOO-HKUCOEKDSA-N Marvin 26.1 7 2026-09-18 -C20716 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H52O4 0 Marvin 26.1 7 2026-09-18 -C20716 InChI InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 C30H52O4 0 Marvin 26.1 7 2026-09-18 -C20716 InChIKey SHCBCKBYTHZQGZ-CJPZEJHVSA-N Marvin 26.1 7 2026-09-18 -C20717 SMILE CC1OC(C)=C(O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-18 -C20717 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 -C20717 InChIKey INAXVXBDKKUCGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20718 SMILE CC1=C(O)C(=O)C(=C)O1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C20718 InChI InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 -C20718 InChIKey NPMQEIOINVDLMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20719 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 -C20719 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 -C20719 InChIKey JHIKFOISFAQTJQ-YZANBJIASA-G Marvin 26.1 7 2026-09-18 -C20720 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 -C20720 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 -C20720 InChIKey QCHYVJAUGVHJHX-PZIRYZLHSA-G Marvin 26.1 7 2026-09-18 -C20721 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -C20721 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -C20721 InChIKey ATHQCOUEZPBNLP-JWYJDYCQSA-I Marvin 26.1 7 2026-09-18 -C20722 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C11H18N2O8 0 Marvin 26.1 7 2026-09-18 -C20723 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C19H31N3O13 0 Marvin 26.1 7 2026-09-18 -C20724 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -C20724 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20724 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-18 -C20725 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 -C20725 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 -C20725 InChIKey RLDVZILFNVRJTL-IWFVLDDISA-N Marvin 26.1 7 2026-09-18 -C20726 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-18 -C20726 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -C20726 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -C20727 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-18 -C20727 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-18 -C20727 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-18 -C20728 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -C20729 SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4S 1 Marvin 26.1 7 2026-09-18 -C20730 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H](NC([*])=O)C(=O)N[*] C22H26N6O11P -1 Marvin 26.1 7 2026-09-18 -C20731 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO5 0 Marvin 26.1 7 2026-09-18 -C20731 InChI InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H45NO5 0 Marvin 26.1 7 2026-09-18 -C20731 InChIKey CRPJNVUYZRFGAK-WKAGVDCZSA-N Marvin 26.1 7 2026-09-18 -C20732 SMILE CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H29N2O12S 0 Marvin 26.1 7 2026-09-18 -C20734 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C27H44N4O18 0 Marvin 26.1 7 2026-09-18 -C20735 SMILE [O-]C(=O)[C@H](C[*])NC([*])=O C4H4NO3 -1 Marvin 26.1 7 2026-09-18 -C20736 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 -C20736 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 -C20736 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-18 -C20737 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-18 -C20737 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-18 -C20737 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-18 -C20738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-18 -C20738 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-18 -C20738 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-18 -C20739 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 -C20739 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 -C20739 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-18 -C20740 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-18 -C20740 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-18 -C20740 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-18 -C20741 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-18 -C20741 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-18 -C20741 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-18 -C20742 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-18 -C20742 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H,27,28)(H,29,30)(H2,24,25,26)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-18 -C20742 InChIKey MWTSYRKXRVJILA-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 -C20743 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3 0 Marvin 26.1 7 2026-09-18 -C20744 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -C20744 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -C20744 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 -C20745 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -C20745 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -C20745 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-18 -C20746 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C20746 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C20746 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-18 -C20747 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C20747 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -C20747 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-18 -C20748 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C[N+](C)(C)C C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C20748 InChI InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/b7-6+/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C20748 InChIKey WAUPBDVHJXXZGW-HXPULJKESA-J Marvin 26.1 7 2026-09-18 -C20749 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C20749 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -C20749 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 -C20750 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -C20750 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -C20750 InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-18 -C20756 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -C20757 SMILE [O-]C(=O)C(S)[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4S -1 Marvin 26.1 7 2026-09-18 -C20758 SMILE CSC([C@H](NC([*])=O)C(=O)N[*])C([O-])=O C6H7N2O4S -1 Marvin 26.1 7 2026-09-18 -C20759 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -C20759 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -C20759 InChIKey KJTFTWQSEBLIPM-QLRHZSCISA-H Marvin 26.1 7 2026-09-18 -C20760 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 -C20760 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 -C20760 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-18 -C20764 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])([O-])=O C20H39O4P -2 Marvin 26.1 7 2026-09-18 -C20764 InChI InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1 C20H39O4P -2 Marvin 26.1 7 2026-09-18 -C20764 InChIKey YRXRHZOKDFCXIB-PYDDKJGSSA-L Marvin 26.1 7 2026-09-18 -C20765 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C20765 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -C20765 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-18 -C20766 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C20766 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C20766 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -C20767 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C20767 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 -C20767 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -C20768 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C20768 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C20768 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 -C20770 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 -C20770 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -C20770 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20771 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 -C20771 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -C20771 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -C20772 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 -C20772 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 -C20772 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -C20773 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C19H19N5O6 0 Marvin 26.1 7 2026-09-18 -C20773 InChI InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 C19H19N5O6 0 Marvin 26.1 7 2026-09-18 -C20773 InChIKey JSTYUEOJPRFLHR-SCFUHWHPSA-N Marvin 26.1 7 2026-09-18 -C20774 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C20774 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -C20774 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 -C20775 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -C20775 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -C20775 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 -C20776 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -C20776 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -C20776 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 -C20777 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20777 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20777 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-18 -C20778 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20778 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20778 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 -C20779 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20779 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -C20779 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 -C20780 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C36H62O9 0 Marvin 26.1 7 2026-09-18 -C20780 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 -C20780 InChIKey XNGXWSFSJIQMNC-FIYORUNESA-N Marvin 26.1 7 2026-09-18 -C20781 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-18 -C20781 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-18 -C20781 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -C20782 SMILE C1O[C@H]1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C20782 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 C8H8O 0 Marvin 26.1 7 2026-09-18 -C20782 InChIKey AWMVMTVKBNGEAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -C20783 SMILE CCC C3H8 0 Marvin 26.1 7 2026-09-18 -C20783 InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 C3H8 0 Marvin 26.1 7 2026-09-18 -C20783 InChIKey ATUOYWHBWRKTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20784 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 -C20784 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-18 -C20784 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-18 -C20785 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H60O6 0 Marvin 26.1 7 2026-09-18 -C20785 InChI InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H60O6 0 Marvin 26.1 7 2026-09-18 -C20785 InChIKey NPJICTMALKLTFW-OFUAXYCQSA-N Marvin 26.1 7 2026-09-18 -C20786 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@@H]2[C@@H]1CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 C34H46O18 0 Marvin 26.1 7 2026-09-18 -C20786 InChI 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InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+ C31H46O3 0 Marvin 26.1 7 2026-09-18 -C20806 InChIKey RYJLHGDNDDQPAO-LYBHJNIJSA-N Marvin 26.1 7 2026-09-18 -C20807 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -C20807 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -C20807 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -C20808 SMILE CC1=NCCC1 C5H9N 0 Marvin 26.1 7 2026-09-18 -C20808 InChI InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3 C5H9N 0 Marvin 26.1 7 2026-09-18 -C20808 InChIKey CTSZPNIMMLSKDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20809 SMILE C[C@@H]1CCC[NH2+]1 C5H12N 1 Marvin 26.1 7 2026-09-18 -C20809 InChI InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1 C5H12N 1 Marvin 26.1 7 2026-09-18 -C20809 InChIKey RGHPCLZJAFCTIK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 -C20810 SMILE [NH3+][C@@H](CC(=O)S[*])c1ccc(O)c(Cl)c1 C9H10ClNO2S 1 Marvin 26.1 7 2026-09-18 -C20811 SMILE CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -C20811 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -C20811 InChIKey YMBFCQPIMVLNIU-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -C20813 SMILE CC[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O7S -3 Marvin 26.1 7 2026-09-18 -C20813 InChI InChI=1S/C20H31N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-12,16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/p-3/t11-,12-,16+/m1/s1 C20H28N3O7S -3 Marvin 26.1 7 2026-09-18 -C20813 InChIKey AWQOXZYWBFPMRH-HSMVNMDESA-K Marvin 26.1 7 2026-09-18 -C20814 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-18 -C20814 InChI InChI=1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)/p-4/t10-,11+,14-,16-/m0/s1 C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-18 -C20814 InChIKey GRWWKENHBQJAML-VAECKANCSA-J Marvin 26.1 7 2026-09-18 -C20815 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(=C(N2C1=O)C([O-])=O)S(=O)\C=C\N=C(\C)[O-] C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-18 -C20815 InChI InChI=1S/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23)/p-3/b4-3+/t6-,8+,10-,25?/m0/s1 C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-18 -C20815 InChIKey OIUMWDNCAIKVGD-CMIIRVISSA-K Marvin 26.1 7 2026-09-18 -C20816 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-18 -C20816 InChI InChI=1S/C11H16N2O7S2/c1-5(20-22(17,18)19)8-6-4-7(21-3-2-12)9(11(15)16)13(6)10(8)14/h5-6,8H,2-4,12H2,1H3,(H,15,16)(H,17,18,19)/p-1/t5-,6+,8-/m0/s1 C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-18 -C20816 InChIKey DQNRXGXUXNFASL-BBVRLYRLSA-M Marvin 26.1 7 2026-09-18 -C20817 SMILE [NH3+]CCSC1C[C@@H]2CC(=O)N2C1C([O-])=O C9H14N2O3S 0 Marvin 26.1 7 2026-09-18 -C20817 InChI InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)/t5-,6?,8?/m1/s1 C9H14N2O3S 0 Marvin 26.1 7 2026-09-18 -C20817 InChIKey WSFRFSBEAWNRAE-SDUJUNFKSA-N Marvin 26.1 7 2026-09-18 -C20818 SMILE CC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C10H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C20818 InChI InChI=1S/C10H16N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h5-8H,2-4,11H2,1H3,(H,14,15) C10H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C20818 InChIKey RFDLXEYGELAYRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20819 SMILE CCC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O3S 0 Marvin 26.1 7 2026-09-18 -C20819 InChI InChI=1S/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16) C11H18N2O3S 0 Marvin 26.1 7 2026-09-18 -C20819 InChIKey OJZAYZYCCIMRRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20820 SMILE CC(O)C1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O4S 0 Marvin 26.1 7 2026-09-18 -C20820 InChI InChI=1S/C11H18N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-9,14H,2-4,12H2,1H3,(H,16,17) C11H18N2O4S 0 Marvin 26.1 7 2026-09-18 -C20820 InChIKey DMEPNWQBJCSHJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20821 SMILE CC1C2CC=C(N2C1=O)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -C20821 InChI InChI=1S/C8H9NO3/c1-4-5-2-3-6(8(11)12)9(5)7(4)10/h3-5H,2H2,1H3,(H,11,12)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -C20821 InChIKey ASNMOVGFVCNQKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -C20822 SMILE [NH3+]CCSC1CC2N(C1C([O-])=O)C(=O)C2=C C10H14N2O3S 0 Marvin 26.1 7 2026-09-18 -C20822 InChI InChI=1S/C10H14N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h6-8H,1-4,11H2,(H,14,15) C10H14N2O3S 0 Marvin 26.1 7 2026-09-18 -C20822 InChIKey KSIWNEBGZFZJRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C20823 SMILE C\C=C1\C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C20823 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h2,7-9H,3-5,12H2,1H3,(H,15,16)/b6-2- C11H16N2O3S 0 Marvin 26.1 7 2026-09-18 -C20823 InChIKey UEEANQLHOGGVHW-KXFIGUGUSA-N Marvin 26.1 7 2026-09-18 -C20824 SMILE [O-][N+](=O)c1ccc2-c3ccccc3C(=O)c3cccc1c23 C17H9NO3 0 Marvin 26.1 7 2026-09-18 -C20824 InChI InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H C17H9NO3 0 Marvin 26.1 7 2026-09-18 -C20824 InChIKey QAJOWHGESRCVLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 +C00001 SMILE O H2O 0 Marvin 26.1 7 2026-09-22 +C00001 InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-22 +C00001 InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00002 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +C00002 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +C00002 InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C00003 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +C00003 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +C00003 InChIKey BAWFJGJZGIEFAR-NNYOXOHSSA-M Marvin 26.1 7 2026-09-22 +C00004 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +C00004 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +C00004 InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-K Marvin 26.1 7 2026-09-22 +C00005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +C00005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +C00005 InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-22 +C00006 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +C00006 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +C00006 InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K Marvin 26.1 7 2026-09-22 +C00007 SMILE O=O O2 0 Marvin 26.1 7 2026-09-22 +C00007 InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-22 +C00007 InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +C00008 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +C00008 InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +C00009 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +C00009 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +C00009 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00010 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +C00010 InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +C00010 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-22 +C00011 SMILE O=C=O CO2 0 Marvin 26.1 7 2026-09-22 +C00011 InChI InChI=1S/CO2/c2-1-3 CO2 0 Marvin 26.1 7 2026-09-22 +C00011 InChIKey CURLTUGMZLYLDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00013 SMILE OP([O-])(=O)OP([O-])([O-])=O HO7P2 -3 Marvin 26.1 7 2026-09-22 +C00013 InChI InChI=1S/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-3 HO7P2 -3 Marvin 26.1 7 2026-09-22 +C00013 InChIKey XPPKVPWEQAFLFU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C00014 SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-22 +C00014 InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-22 +C00014 InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00015 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +C00015 InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +C00015 InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +C00016 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-22 +C00016 InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-22 +C00016 InChIKey VWWQXMAJTJZDQX-UYBVJOGSSA-L Marvin 26.1 7 2026-09-22 +C00018 SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +C00018 InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +C00018 InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00019 SMILE C[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +C00019 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +C00019 InChIKey MEFKEPWMEQBLKI-AIRLBKTGSA-P Marvin 26.1 7 2026-09-22 +C00020 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +C00020 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +C00020 InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C00021 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +C00021 InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +C00021 InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-22 +C00022 SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-22 +C00022 InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-22 +C00022 InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00023 SMILE [Fe] Fe 0 Marvin 26.1 7 2026-09-22 +C00023 InChI InChI=1S/Fe Fe 0 Marvin 26.1 7 2026-09-22 +C00023 InChIKey XEEYBQQBJWHFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00024 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00024 InChI InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/p-5/t13-,16-,17-,18+,22-/m1/s1 C23H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00024 InChIKey ZSLZBFCDCINBPY-ZSJPKINUSA-I Marvin 26.1 7 2026-09-22 +C00025 SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C00025 InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C00025 InChIKey WHUUTDBJXJRKMK-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C00026 SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-22 +C00026 InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-22 +C00026 InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00027 SMILE OO H2O2 0 Marvin 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O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +C00035 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +C00035 InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +C00036 SMILE [O-]C(=O)CC(=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +C00036 InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2 C4H2O5 -2 Marvin 26.1 7 2026-09-22 +C00036 InChIKey KHPXUQMNIQBQEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00037 SMILE [NH3+]CC([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-22 +C00037 InChI InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) C2H5NO2 0 Marvin 26.1 7 2026-09-22 +C00037 InChIKey DHMQDGOQFOQNFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00038 SMILE [Zn++] Zn 2 Marvin 26.1 7 2026-09-22 +C00038 InChI 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InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +C00043 InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-22 +C00044 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +C00044 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,13,14,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +C00044 InChIKey OCNHGAVOCNFTDB-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +C00045 SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +C00047 SMILE [NH3+]CCCC[C@H]([NH3+])C([O-])=O C6H15N2O2 1 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InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +C00051 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +C00052 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +C00052 InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +C00052 InChIKey HSCJRCZFDFQWRP-WBRQRZOHSA-K Marvin 26.1 7 2026-09-22 +C00053 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +C00053 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +C00053 InChIKey GACDQMDRPRGCTN-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C00054 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +C00054 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +C00054 InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C00055 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +C00055 InChI 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[NH3+]C(CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C00303 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C00303 InChIKey ZDXPYRJPNDTMRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00304 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H36N3O10R2 3 Marvin 26.1 7 2026-09-22 +C00305 SMILE [Mg++] Mg 2 Marvin 26.1 7 2026-09-22 +C00305 InChI InChI=1S/Mg/q+2 Mg 2 Marvin 26.1 7 2026-09-22 +C00305 InChIKey JLVVSXFLKOJNIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00306 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C50H70N15O11 -3 Marvin 26.1 7 2026-09-22 +C00306 InChI InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/p-3/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1 C50H70N15O11 -3 Marvin 26.1 7 2026-09-22 +C00306 InChIKey QXZGBUJJYSLZLT-FDISYFBBSA-K Marvin 26.1 7 2026-09-22 +C00307 SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C00307 InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C00307 InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-22 +C00308 SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +C00308 InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +C00308 InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +C00309 SMILE OCC1(O)OC[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00309 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00309 InChIKey LQXVFWRQNMEDEE-ZZKAVYKESA-N Marvin 26.1 7 2026-09-22 +C00310 SMILE OCC1(O)OC[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00310 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00310 InChIKey LQXVFWRQNMEDEE-OVEKKEMJSA-N Marvin 26.1 7 2026-09-22 +C00311 SMILE OC(C(CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +C00311 InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-22 +C00311 InChIKey ODBLHEXUDAPZAU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C00312 SMILE OCC1(O)OC[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00312 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00312 InChIKey LQXVFWRQNMEDEE-PYHARJCCSA-N Marvin 26.1 7 2026-09-22 +C00313 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00313 InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00313 InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-22 +C00314 SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-22 +C00314 InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-22 +C00314 InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00315 SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-22 +C00315 InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-22 +C00315 InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C00317 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-22 +C00317 InChI InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1 C30H52O26 0 Marvin 26.1 7 2026-09-22 +C00317 InChIKey WMGFVAGNIYUEEP-WUYNJSITSA-N Marvin 26.1 7 2026-09-22 +C00318 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-22 +C00318 InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-22 +C00318 InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +C00319 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +C00319 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +C00319 InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-22 +C00320 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-22 +C00320 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-22 +C00320 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00322 SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C00322 InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C00322 InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00323 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00323 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00323 InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-22 +C00324 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-22 +C00324 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-22 +C00324 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00325 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C00325 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C00325 InChIKey JODIKEOQZLFXPK-JGQUBWHWSA-L Marvin 26.1 7 2026-09-22 +C00327 SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +C00327 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +C00327 InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C00328 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +C00328 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +C00328 InChIKey YGPSJZOEDVAXAB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C00329 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C00329 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C00329 InChIKey MSWZFWKMSRAUBD-IVMDWMLBSA-O Marvin 26.1 7 2026-09-22 +C00330 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +C00330 InChI InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +C00330 InChIKey YKBGVTZYEHREMT-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +C00331 SMILE [O-]C(=O)C(=O)Cc1c[nH]c2ccccc12 C11H8NO3 -1 Marvin 26.1 7 2026-09-22 +C00331 InChI InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)/p-1 C11H8NO3 -1 Marvin 26.1 7 2026-09-22 +C00331 InChIKey RSTKLPZEZYGQPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00332 SMILE CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C00332 InChI InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C00332 InChIKey OJFDKHTZOUZBOS-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +C00333 SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C00333 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C00333 InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-22 +C00334 SMILE [NH3+]CCCC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C00334 InChI InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C00334 InChIKey BTCSSZJGUNDROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00337 SMILE [O-]C(=O)[C@@H]1CC([O-])=NC([O-])=[NH+]1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +C00337 InChI InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +C00337 InChIKey UFIVEPVSAGBUSI-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C00339 SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +C00341 SMILE CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C00341 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7+ C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C00341 InChIKey GVVPGTZRZFNKDS-JXMROGBWSA-K Marvin 26.1 7 2026-09-22 +C00342 SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +C00343 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +C00344 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +C00345 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-22 +C00345 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +C00345 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-22 +C00346 SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +C00346 InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +C00346 InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00347 SMILE OC(=O)CC[*] C3H5O2R 0 Marvin 26.1 7 2026-09-22 +C00348 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +C00348 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-22 +C00348 InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-22 +C00349 SMILE CC(C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +C00349 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +C00349 InChIKey VOKUMXABRRXHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00350 SMILE [NH3+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO8PR2 0 Marvin 26.1 7 2026-09-22 +C00352 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C00352 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C00352 InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-22 +C00353 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C00353 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15+ C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C00353 InChIKey OINNEUNVOZHBOX-QIRCYJPOSA-K Marvin 26.1 7 2026-09-22 +C00354 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C00354 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C00354 InChIKey RNBGYGVWRKECFJ-VRPWFDPXSA-J Marvin 26.1 7 2026-09-22 +C00355 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-22 +C00355 InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-22 +C00355 InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C00356 SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C00356 InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C00356 InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-22 +C00357 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C00357 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C00357 InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-22 +C00360 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +C00360 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +C00360 InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +C00361 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +C00361 InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +C00361 InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +C00362 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +C00362 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +C00362 InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +C00363 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +C00363 InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +C00363 InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +C00364 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +C00364 InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +C00364 InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +C00365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +C00365 InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +C00365 InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +C00366 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +C00366 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +C00366 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00370 SMILE OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-22 +C00370 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2 C17H28O 0 Marvin 26.1 7 2026-09-22 +C00370 InChIKey FPXSXMFOYWRHDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00371 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-22 +C00371 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-22 +C00371 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-22 +C00373 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CC(C)C)N=C(C)O)C([O-])=NCC([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C([O-])=NC C27H44N6O6 -4 Marvin 26.1 7 2026-09-22 +C00373 InChI InChI=1S/C27H48N6O6/c1-9-17(6)23(32-24(36)19(13-15(2)3)30-18(7)34)26(38)29-14-21(35)31-22(16(4)5)27(39)33-12-10-11-20(33)25(37)28-8/h15-17,19-20,22-23H,9-14H2,1-8H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H,32,36)/p-4/t17-,19-,20-,22-,23-/m0/s1 C27H44N6O6 -4 Marvin 26.1 7 2026-09-22 +C00373 InChIKey DPUYCSDGMSDKKV-MKBYFEBXSA-J Marvin 26.1 7 2026-09-22 +C00375 SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +C00376 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +C00376 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-22 +C00376 InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +C00378 SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-22 +C00378 InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-22 +C00378 InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00379 SMILE OC[C@H](O)[C@@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +C00379 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ C5H12O5 0 Marvin 26.1 7 2026-09-22 +C00379 InChIKey HEBKCHPVOIAQTA-SCDXWVJYSA-N Marvin 26.1 7 2026-09-22 +C00380 SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-22 +C00380 InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-22 +C00380 InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00383 SMILE [O-]C(=O)CC([O-])=O C3H2O4 -2 Marvin 26.1 7 2026-09-22 +C00383 InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C3H2O4 -2 Marvin 26.1 7 2026-09-22 +C00383 InChIKey OFOBLEOULBTSOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00384 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2[*])[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H29N4O5R 4 Marvin 26.1 7 2026-09-22 +C00385 SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +C00385 InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +C00385 InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00386 SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +C00386 InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-22 +C00386 InChIKey CQOVPNPJLQNMDC-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C00387 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +C00387 InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +C00387 InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +C00388 SMILE [NH3+]CCc1c[nH+]c[nH]1 C5H11N3 2 Marvin 26.1 7 2026-09-22 +C00388 InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/p+2 C5H11N3 2 Marvin 26.1 7 2026-09-22 +C00388 InChIKey NTYJJOPFIAHURM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C00389 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C00389 InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C00389 InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00392 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +C00392 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +C00392 InChIKey FBPFZTCFMRRESA-KVTDHHQDSA-N Marvin 26.1 7 2026-09-22 +C00394 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +C00394 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +C00394 InChIKey JAGVZTPGBCMIPN-IKVBDKFJSA-L Marvin 26.1 7 2026-09-22 +C00395 SMILE CC1(C)S[C@@H]2[C@H](NC([*])=O)C(=O)N2[C@H]1C([O-])=O C9H10N2O4RS -1 Marvin 26.1 7 2026-09-22 +C00396 SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-22 +C00396 InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-22 +C00396 InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00397 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +C00397 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +C00397 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-22 +C00398 SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C00398 InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C00398 InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00400 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 2026-09-22 +C00400 InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-22 +C00400 InChIKey NOOLISFMXDJSKH-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +C00402 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +C00402 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +C00402 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +C00405 SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +C00406 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C00406 InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C00406 InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-22 +C00407 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C00407 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C00407 InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +C00408 SMILE [O-]C(=O)[C@@H]1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C00408 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C00408 InChIKey HXEACLLIILLPRG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C00409 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-22 +C00409 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-22 +C00409 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00410 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-22 +C00410 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C00410 InChIKey RJKFOVLPORLFTN-LEKSSAKUSA-N Marvin 26.1 7 2026-09-22 +C00411 SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C00411 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C00411 InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-22 +C00412 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00412 InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00412 InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +C00413 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +C00413 InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +C00413 InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +C00414 SMILE O=C1CCCCC1 C6H10O 0 Marvin 26.1 7 2026-09-22 +C00414 InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C6H10O 0 Marvin 26.1 7 2026-09-22 +C00414 InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00415 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +C00415 InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +C00415 InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +C00416 SMILE [O-]P([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H5O8PR2 -2 Marvin 26.1 7 2026-09-22 +C00417 SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-22 +C00417 InChI 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InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +C00440 InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +C00441 SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C00441 InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C00441 InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C00445 SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2C(C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +C00445 InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12?,13-/m0/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +C00445 InChIKey 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InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +C00448 InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-22 +C00449 SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +C00449 InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +C00449 InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +C00450 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +C00450 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +C00450 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +C00451 SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +C00451 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InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-22 +C00458 InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-22 +C00459 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-22 +C00459 InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-22 +C00459 InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-22 +C00460 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +C00460 InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +C00460 InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +C00462 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +C00463 SMILE c1cc2ccccc2[nH]1 C8H7N 0 Marvin 26.1 7 2026-09-22 +C00463 InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H C8H7N 0 Marvin 26.1 7 2026-09-22 +C00463 InChIKey SIKJAQJRHWYJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00466 SMILE CC(O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00466 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00466 InChIKey ROWKJAVDOGWPAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00468 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-22 +C00468 InChI 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InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +C00500 InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-22 +C00501 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +C00501 InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +C00501 InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-22 +C00502 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C00502 InChI 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InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-22 +C00506 InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C00507 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C00507 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C00507 InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-22 +C00508 SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00508 InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C00508 InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-22 +C00509 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C00509 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C00509 InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C00510 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00510 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00510 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +C00511 SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-22 +C00511 InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-22 +C00511 InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00512 InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00512 InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C00513 SMILE OCC(O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C00513 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C00513 InChIKey HHPOUCCVONEPRK-JANFQQFMSA-K Marvin 26.1 7 2026-09-22 +C00514 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00514 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00514 InChIKey RGHNJXZEOKUKBD-MBMOQRBOSA-M Marvin 26.1 7 2026-09-22 +C00515 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +C00515 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +C00515 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-22 +C00517 SMILE CCCCCCCCCCCCCCCC=O C16H32O 0 Marvin 26.1 7 2026-09-22 +C00517 InChI InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 C16H32O 0 Marvin 26.1 7 2026-09-22 +C00517 InChIKey NIOYUNMRJMEDGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00519 SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00519 InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00519 InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00521 SMILE CC(=C)[C@H]1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-22 +C00521 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +C00521 InChIKey XMGQYMWWDOXHJM-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +C00522 SMILE CC(C)(CO)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C00522 InChI InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C00522 InChIKey OTOIIPJYVQJATP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C00523 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-22 +C00523 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C00523 InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N Marvin 26.1 7 2026-09-22 +C00524 SMILE CC(SC[C@H](NC([*])=O)C(=O)N[*])c1c(C)c2cc3c(C(C)SC[C@H](NC([*])=O)C(=O)N[*])c(C)c4cc5nc(cc6c(CCC([O-])=O)c(C)c(cc1n2)n6[Fe]n34)c(CCC([O-])=O)c5C C42H42FeN8O8R4S2 -2 Marvin 26.1 7 2026-09-22 +C00525 SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +C00525 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +C00525 InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +C00526 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O5 -1 Marvin 26.1 7 2026-09-22 +C00526 InChI InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/p-1/t5-,6+,8+/m0/s1 C9H11N2O5 -1 Marvin 26.1 7 2026-09-22 +C00526 InChIKey MXHRCPNRJAMMIM-SHYZEUOFSA-M Marvin 26.1 7 2026-09-22 +C00527 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC([O-])=O C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00527 InChI InChI=1S/C26H42N7O19P3S/c1-26(2,21(39)24(40)29-7-6-15(34)28-8-9-56-17(37)5-3-4-16(35)36)11-49-55(46,47)52-54(44,45)48-10-14-20(51-53(41,42)43)19(38)25(50-14)33-13-32-18-22(27)30-12-31-23(18)33/h12-14,19-21,25,38-39H,3-11H2,1-2H3,(H,28,34)(H,29,40)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,19-,20-,21+,25-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00527 InChIKey SYKWLIJQEHRDNH-CKRMAKSASA-H Marvin 26.1 7 2026-09-22 +C00528 SMILE CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1OC(C)C([O-])=N[C@H](C)C([O-])=N[C@H](CCC([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@@H](C)C([O-])=O)C([O-])=N C36H59N8O17 -5 Marvin 26.1 7 2026-09-22 +C00528 InChI InChI=1S/C36H64N8O17/c1-6-39-25-29(28(22(14-46)59-35(25)57)61-36-24(42-18(5)47)27(50)26(49)21(13-45)60-36)58-17(4)32(53)40-15(2)31(52)44-19(30(38)51)10-11-23(48)43-20(9-7-8-12-37)33(54)41-16(3)34(55)56/h15-17,19-22,24-29,35-36,39,45-46,49-50,57H,6-14,37H2,1-5H3,(H2,38,51)(H,40,53)(H,41,54)(H,42,47)(H,43,48)(H,44,52)(H,55,56)/p-5/t15-,16+,17?,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-,35?,36+/m1/s1 C36H59N8O17 -5 Marvin 26.1 7 2026-09-22 +C00528 InChIKey DQJCDTNMLBYVAY-ZXXIYAEKSA-I Marvin 26.1 7 2026-09-22 +C00530 SMILE Oc1ccc(O)cc1 C6H6O2 0 Marvin 26.1 7 2026-09-22 +C00530 InChI InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H C6H6O2 0 Marvin 26.1 7 2026-09-22 +C00530 InChIKey QIGBRXMKCJKVMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00531 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00531 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C00531 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-22 +C00532 SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +C00532 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-22 +C00532 InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C00533 SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-22 +C00533 InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-22 +C00533 InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00534 SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +C00534 InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +C00534 InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00535 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-22 +C00535 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +C00535 InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-22 +C00536 SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-22 +C00536 InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-22 +C00536 InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C00538 SMILE [*]C(=O)C=O C2HO2R 0 Marvin 26.1 7 2026-09-22 +C00539 SMILE [O-]C(=O)c1ccccc1 C7H5O2 -1 Marvin 26.1 7 2026-09-22 +C00539 InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-22 +C00539 InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00540 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00540 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00540 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-22 +C00541 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 +C00541 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 +C00541 InChIKey ASARMUCNOOHMLO-FSANSEACSA-L Marvin 26.1 7 2026-09-22 +C00542 SMILE [NH3+]C(CCSCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C00542 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C00542 InChIKey ILRYLPWNYFXEMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00543 SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-22 +C00543 InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +C00543 InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00544 SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C00544 InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C00544 InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00545 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C00545 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C00545 InChIKey QXKAIJAYHKCRRA-YVZJFKFKSA-M Marvin 26.1 7 2026-09-22 +C00546 SMILE CC(=O)C=O C3H4O2 0 Marvin 26.1 7 2026-09-22 +C00546 InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C3H4O2 0 Marvin 26.1 7 2026-09-22 +C00546 InChIKey AIJULSRZWUXGPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00547 SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +C00547 InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +C00547 InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C00548 SMILE CC(=O)Oc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C00548 InChI InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C00548 InChIKey IPBVNPXQWQGGJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00550 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H48N2O6PR 0 Marvin 26.1 7 2026-09-22 +C00552 SMILE O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C00552 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C00552 InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-L Marvin 26.1 7 2026-09-22 +C00553 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O C10H20O 0 Marvin 26.1 7 2026-09-22 +C00553 InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10+/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-22 +C00553 InChIKey NOOLISFMXDJSKH-UTLUCORTSA-N Marvin 26.1 7 2026-09-22 +C00555 SMILE [NH3+]CCCC=O C4H10NO 1 Marvin 26.1 7 2026-09-22 +C00555 InChI InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-22 +C00555 InChIKey DZQLQEYLEYWJIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00556 SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-22 +C00556 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-22 +C00556 InChIKey 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +C00566 InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27-/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +C00566 InChIKey IHVFHZGGMJDGGZ-OZHIPCIHSA-G Marvin 26.1 7 2026-09-22 +C00568 SMILE Nc1ccc(cc1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +C00568 InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +C00568 InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00570 SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C00570 InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C00570 InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +C00571 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-22 +C00571 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-22 +C00571 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00574 SMILE C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C00575 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +C00575 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +C00575 InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +C00576 SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +C00576 InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +C00576 InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00577 SMILE OC[C@@H](O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-22 +C00577 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m0/s1 C3H6O3 0 Marvin 26.1 7 2026-09-22 +C00577 InChIKey MNQZXJOMYWMBOU-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C00579 SMILE OC(=N)CCCCC(S)CCS C8H17NOS2 0 Marvin 26.1 7 2026-09-22 +C00579 InChI InChI=1S/C8H17NOS2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H2,9,10) C8H17NOS2 0 Marvin 26.1 7 2026-09-22 +C00579 InChIKey VLYUGYAKYZETRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00580 SMILE CSC C2H6S 0 Marvin 26.1 7 2026-09-22 +C00580 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 C2H6S 0 Marvin 26.1 7 2026-09-22 +C00580 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00581 SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +C00581 InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +C00581 InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00582 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccccc1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00582 InChI InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00582 InChIKey ZIGIFDRJFZYEEQ-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C00583 SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-22 +C00583 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-22 +C00583 InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00584 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C00584 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C00584 InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-22 +C00585 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +C00586 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C00586 InChI 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InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +C00735 InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-22 +C00736 SMILE [NH3+]C(CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00736 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00736 InChIKey XUJNEKJLAYXESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00737 SMILE OC[C@H]1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00737 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3?,4?,5?,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00737 InChIKey WQZGKKKJIJFFOK-KNZZERQRSA-N Marvin 26.1 7 2026-09-22 +C00738 SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00738 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00738 InChIKey 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SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-22 +C00744 InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-22 +C00744 InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-22 +C00745 SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C00745 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C00745 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InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 C16H22O8 0 Marvin 26.1 7 2026-09-22 +C00761 InChIKey SFLMUHDGSQZDOW-FAOXUISGSA-N Marvin 26.1 7 2026-09-22 +C00762 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H28O5 0 Marvin 26.1 7 2026-09-22 +C00762 InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-22 +C00762 InChIKey MFYSYFVPBJMHGN-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-22 +C00763 SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +C00763 InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +C00763 InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C00764 SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 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InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 C56H92O29 0 Marvin 26.1 7 2026-09-22 +C00765 InChIKey UVYVLBIGDKGWPX-QYLWGQLPSA-N Marvin 26.1 7 2026-09-22 +C00766 SMILE O=C1CC(Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C00766 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C00766 InChIKey ZONYXWQDUYMKFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00767 SMILE OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00767 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2 C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00767 InChIKey DSLZVSRJTYRBFB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00768 SMILE [NH3+]C(Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +C00768 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11) C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +C00768 InChIKey HNDVDQJCIGZPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00770 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00770 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00770 InChIKey RGHNJXZEOKUKBD-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +C00772 SMILE CC1(O)CC(O)OC(=O)C1 C6H10O4 0 Marvin 26.1 7 2026-09-22 +C00772 InChI InChI=1S/C6H10O4/c1-6(9)2-4(7)10-5(8)3-6/h4,7,9H,2-3H2,1H3 C6H10O4 0 Marvin 26.1 7 2026-09-22 +C00772 InChIKey IWRRRSOSYPFCDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00773 SMILE CC(C)CC(N=C([O-])[C@H](C)N=C([O-])CC(O)C(CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@@H](N=C([O-])CC(C)C)C(C)C)C(C)C)C(O)CC([O-])=O C34H57N5O9 -6 Marvin 26.1 7 2026-09-22 +C00773 InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-6/t22-,23?,24?,25?,26?,30-,31-/m0/s1 C34H57N5O9 -6 Marvin 26.1 7 2026-09-22 +C00773 InChIKey FAXGPCHRFPCXOO-JHTFMCFMSA-H Marvin 26.1 7 2026-09-22 +C00774 SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +C00774 InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-22 +C00774 InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00777 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C00777 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C00777 InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-22 +C00778 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28R 0 Marvin 26.1 7 2026-09-22 +C00779 SMILE O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +C00779 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +C00779 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C00780 SMILE [NH3+]CCc1c[nH]c2ccc(O)cc12 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +C00780 InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +C00780 InChIKey QZAYGJVTTNCVMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00783 SMILE C[NH+]1C2CCC1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-22 +C00783 InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1 C8H14NO 1 Marvin 26.1 7 2026-09-22 +C00783 InChIKey QQXLDOJGLXJCSE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00785 SMILE [O-]C(=O)\C=C\c1cnc[nH]1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C00785 InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C00785 InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +C00786 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C00786 InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C00786 InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C00788 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C00788 InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/p+1/t9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C00788 InChIKey UCTWMZQNUQWSLP-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C00789 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +C00789 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7+,8+,10-,11+,12+,13+/m0/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +C00789 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-22 +C00791 SMILE CN1CC([O-])=NC1=[NH2+] C4H7N3O 0 Marvin 26.1 7 2026-09-22 +C00791 InChI InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) C4H7N3O 0 Marvin 26.1 7 2026-09-22 +C00791 InChIKey DDRJAANPRJIHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00792 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +C00792 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +C00792 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-22 +C00793 SMILE [NH3+][C@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00793 InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +C00793 InChIKey XUJNEKJLAYXESH-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +C00794 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +C00794 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +C00794 InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-22 +C00795 SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00795 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00795 InChIKey LKDRXBCSQODPBY-OEXCPVAWSA-N Marvin 26.1 7 2026-09-22 +C00796 SMILE [O-]C1=C(CC2=C([O-])c3ccccc3OC2=O)C(=O)Oc2ccccc12 C19H10O6 -2 Marvin 26.1 7 2026-09-22 +C00796 InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2 C19H10O6 -2 Marvin 26.1 7 2026-09-22 +C00796 InChIKey DOBMPNYZJYQDGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00797 SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-22 +C00797 InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +C00797 InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00798 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00798 InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00798 InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-22 +C00799 SMILE O=C1C(=COc2ccccc12)c1ccccc1 C15H10O2 0 Marvin 26.1 7 2026-09-22 +C00799 InChI InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-22 +C00799 InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00800 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00800 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00800 InChIKey RGHNJXZEOKUKBD-QTBDOELSSA-M Marvin 26.1 7 2026-09-22 +C00801 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +C00802 SMILE OC(=[NH+]C([O-])=N)C([O-])=O C3H3N2O4 -1 Marvin 26.1 7 2026-09-22 +C00802 InChI InChI=1S/C3H4N2O4/c4-3(9)5-1(6)2(7)8/h(H,7,8)(H3,4,5,6,9)/p-1 C3H3N2O4 -1 Marvin 26.1 7 2026-09-22 +C00802 InChIKey UWBHMRBRLOJJAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00803 SMILE CCCCC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +C00803 InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +C00803 InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00804 SMILE [O-]C(=O)C#C C3HO2 -1 Marvin 26.1 7 2026-09-22 +C00804 InChI InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)/p-1 C3HO2 -1 Marvin 26.1 7 2026-09-22 +C00804 InChIKey UORVCLMRJXCDCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00805 SMILE Oc1ccccc1C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-22 +C00805 InChI InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-22 +C00805 InChIKey YGSDEFSMJLZEOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00806 SMILE [NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +C00806 InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15) C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +C00806 InChIKey QIVBCDIJIAJPQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00808 SMILE CC1(C)C2CC[C@@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00808 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00808 InChIKey DSSYKIVIOFKYAU-MHPPCMCBSA-N Marvin 26.1 7 2026-09-22 +C00809 SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00809 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00809 InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00810 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00810 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00810 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C00811 SMILE Oc1ccc(\C=C\C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C00811 InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C00811 InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-22 +C00812 SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +C00813 SMILE [O-]C1=NC(=O)[NH+]=C([O-])C1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +C00813 InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +C00813 InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00814 SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C00814 InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C00814 InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00815 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C00815 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C00815 InChIKey XFTRTWQBIOMVPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00817 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00817 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +C00817 InChIKey RGHNJXZEOKUKBD-AIHAYLRMSA-M Marvin 26.1 7 2026-09-22 +C00818 SMILE O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00818 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00818 InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-22 +C00819 SMILE [NH3+][C@H](CCC([O-])=N)C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C00819 InChI InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C00819 InChIKey ZDXPYRJPNDTMRX-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +C00820 SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +C00820 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +C00820 InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-22 +C00822 SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-22 +C00822 InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-22 +C00822 InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C00823 SMILE CCCCCCCCCCCCCCCCO C16H34O 0 Marvin 26.1 7 2026-09-22 +C00823 InChI InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3 C16H34O 0 Marvin 26.1 7 2026-09-22 +C00823 InChIKey BXWNKGSJHAJOGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00825 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +C00825 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +C00825 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-22 +C00826 SMILE [NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +C00826 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +C00826 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-22 +C00827 SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C00827 InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C00827 InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-22 +C00829 SMILE c1ccc2ccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-22 +C00829 InChI InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-22 +C00829 InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00830 SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 2026-09-22 +C00830 InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C3O5 -2 Marvin 26.1 7 2026-09-22 +C00830 InChIKey XEEVLJKYYUVTRC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00831 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +C00831 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +C00831 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +C00832 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +C00832 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +C00832 InChIKey UOZODPSAJZTQNH-LSWIJEOBSA-S Marvin 26.1 7 2026-09-22 +C00835 SMILE C[C@H](O)C(=O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +C00835 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-/m0/s1 C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +C00835 InChIKey VPVOXUSPXFPWBN-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C00836 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-22 +C00836 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-22 +C00836 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-22 +C00837 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](NC(N)=[NH2+])[C@@H]1O C8H20N6O4 2 Marvin 26.1 7 2026-09-22 +C00837 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3-,4+,5-,6- C8H20N6O4 2 Marvin 26.1 7 2026-09-22 +C00837 InChIKey MSXMXWJPFIDEMT-FAEUDGQSSA-P Marvin 26.1 7 2026-09-22 +C00839 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C00841 SMILE Oc1c2OC(=O)C=Cc2cc2ccoc12 C11H6O4 0 Marvin 26.1 7 2026-09-22 +C00841 InChI InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H C11H6O4 0 Marvin 26.1 7 2026-09-22 +C00841 InChIKey JWVYQQGERKEAHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00842 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C00842 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C00842 InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-22 +C00843 SMILE CC(C)[C@@H]1CC[C@@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-22 +C00843 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +C00843 InChIKey NFLGAXVYCFJBMK-BDAKNGLRSA-N Marvin 26.1 7 2026-09-22 +C00844 SMILE OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-22 +C00844 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10+,11+,12-,13+,14+/m0/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-22 +C00844 InChIKey ZKSZEJFBGODIJW-GMDXDWKASA-N Marvin 26.1 7 2026-09-22 +C00845 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccco1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C00845 InChI InChI=1S/C26H38N7O18P3S/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)14-4-3-8-46-14)11-48-54(44,45)51-53(42,43)47-10-15-19(50-52(39,40)41)18(35)24(49-15)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-13,15,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-6/t15-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C00845 InChIKey IIKOXWXMCPEVLL-DJVIHCHSSA-H Marvin 26.1 7 2026-09-22 +C00846 SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C00846 InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C00846 InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00847 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C00847 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C00847 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00848 SMILE CC1(C)OC2(C)CCC1CC2=O C10H16O2 0 Marvin 26.1 7 2026-09-22 +C00848 InChI InChI=1S/C10H16O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C00848 InChIKey CCBAAZXPXFYPBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00849 SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00849 InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +C00849 InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00850 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-22 +C00850 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-22 +C00850 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00852 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-22 +C00852 InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-22 +C00852 InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-22 +C00853 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +C00853 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +C00853 InChIKey OMAOKVYASDIYQG-FSANSEACSA-L Marvin 26.1 7 2026-09-22 +C00854 SMILE OC1CCCCC1 C6H12O 0 Marvin 26.1 7 2026-09-22 +C00854 InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C6H12O 0 Marvin 26.1 7 2026-09-22 +C00854 InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00855 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C00855 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C00855 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C00857 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +C00857 InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +C00857 InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-22 +C00858 SMILE COc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C16H11O4 -1 Marvin 26.1 7 2026-09-22 +C00858 InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-22 +C00858 InChIKey HKQYGTCOTHHOMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00859 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C00859 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C00859 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-22 +C00860 SMILE [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 C6H13N3O 2 Marvin 26.1 7 2026-09-22 +C00860 InChI InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/p+2/t5-/m0/s1 C6H13N3O 2 Marvin 26.1 7 2026-09-22 +C00860 InChIKey ZQISRDCJNBUVMM-YFKPBYRVSA-P Marvin 26.1 7 2026-09-22 +C00861 SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +C00861 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C00861 InChIKey QZNPNKJXABGCRC-FUTKDDECSA-N Marvin 26.1 7 2026-09-22 +C00862 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +C00862 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +C00862 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-22 +C00863 SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +C00864 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=O C9H15NO5 -2 Marvin 26.1 7 2026-09-22 +C00864 InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-2/t7-/m0/s1 C9H15NO5 -2 Marvin 26.1 7 2026-09-22 +C00864 InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +C00865 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8PR3 -1 Marvin 26.1 7 2026-09-22 +C00869 SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +C00869 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +C00869 InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00870 SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-22 +C00870 InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-22 +C00870 InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00872 SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +C00872 InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +C00872 InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00873 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +C00873 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +C00873 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-22 +C00875 SMILE [O-]C(=O)C1=C(C[*])CS[C@@H]2[C@H](N[*])C(=O)N12 C8H7N2O3R2S -1 Marvin 26.1 7 2026-09-22 +C00876 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(O)cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H29N5O18P -7 Marvin 26.1 7 2026-09-22 +C00876 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/p-7/t12-,16-,17-,19-,20+,23-/m0/s1 C29H29N5O18P -7 Marvin 26.1 7 2026-09-22 +C00876 InChIKey GEHSZWRGPHDXJO-NALJQGANSA-G Marvin 26.1 7 2026-09-22 +C00877 SMILE C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00877 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4-5,12-14,18-20,24,35-36H,6-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b5-4+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00877 InChIKey KFWWCMJSYSSPSK-PAXLJYGASA-I Marvin 26.1 7 2026-09-22 +C00878 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C00878 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C00878 InChIKey QXKAIJAYHKCRRA-JJYYJPOSSA-M Marvin 26.1 7 2026-09-22 +C00879 SMILE O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00879 InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- C6H8O8 -2 Marvin 26.1 7 2026-09-22 +C00879 InChIKey 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InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-22 +C00882 InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-22 +C00883 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +C00883 InChI InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +C00883 InChIKey OMDQUFIYNPYJFM-XKDAHURESA-N Marvin 26.1 7 2026-09-22 +C00884 SMILE [NH3+]CCCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +C00884 InChI InChI=1S/C10H16N4O3/c11-3-1-2-9(15)14-8(10(16)17)4-7-5-12-6-13-7/h5-6,8H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +C00884 InChIKey CCLQKVKJOGVQLU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +C00885 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-22 +C00885 InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-22 +C00885 InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-22 +C00887 SMILE [N-]=[N+]=O N2O 0 Marvin 26.1 7 2026-09-22 +C00887 InChI InChI=1S/N2O/c1-2-3 N2O 0 Marvin 26.1 7 2026-09-22 +C00887 InChIKey GQPLMRYTRLFLPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00888 SMILE CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00888 InChI InChI=1S/C26H44N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00888 InChIKey RXUATCUKICAIOA-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +C00891 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O C21H34O 0 Marvin 26.1 7 2026-09-22 +C00891 InChI InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H34O 0 Marvin 26.1 7 2026-09-22 +C00891 InChIKey UJWPMRYSXHLYMB-GCOKGBOCSA-N Marvin 26.1 7 2026-09-22 +C00892 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO C21H36O 0 Marvin 26.1 7 2026-09-22 +C00892 InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-22 +C00892 InChIKey DBMUNIJZUYVPCQ-GCOKGBOCSA-N Marvin 26.1 7 2026-09-22 +C00893 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +C00894 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00894 InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C00894 InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +C00896 SMILE Cc1ccc(cc1)S(=O)(=O)N[C@@H](CCCC[NH3+])C(=O)CCl C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-22 +C00896 InChI InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/p+1/t13-/m0/s1 C14H22ClN2O3S 1 Marvin 26.1 7 2026-09-22 +C00896 InChIKey RDFCSSHDJSZMTQ-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C00897 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C00897 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C00897 InChIKey GUBGYTABKSRVRQ-ASMJPISFSA-N Marvin 26.1 7 2026-09-22 +C00898 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C00898 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m1/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C00898 InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-L Marvin 26.1 7 2026-09-22 +C00899 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +C00899 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-22 +C00899 InChIKey FPIPGXGPPPQFEQ-IOUUIBBYSA-N Marvin 26.1 7 2026-09-22 +C00900 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C00900 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C00900 InChIKey NMDWGEGFJUBKLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00902 SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C00902 InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C00902 InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00903 SMILE O=C\C=C\c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-22 +C00903 InChI InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+ 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InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C00909 InChIKey UFPQIRYSPUYQHK-WAQVJNLQSA-M Marvin 26.1 7 2026-09-22 +C00911 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +C00913 SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-22 +C00913 InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-22 +C00913 InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00915 SMILE C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 C24H22N2 2 Marvin 26.1 7 2026-09-22 +C00915 InChI InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C24H22N2 2 Marvin 26.1 7 2026-09-22 +C00915 InChIKey LUAZZOXZPVVGSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00916 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C16H19N3O8S -2 Marvin 26.1 7 2026-09-22 +C00916 InChI InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-22 +C00916 InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-22 +C00918 SMILE OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-22 +C00918 InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/p-1/t8-,9-/m1/s1 C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-22 +C00918 InChIKey WIIZWVCIJKGZOK-RKDXNWHRSA-M Marvin 26.1 7 2026-09-22 +C00919 SMILE C[N+](C)(C)CCO[S-](=O)(=O)=O C5H13NO4S 0 Marvin 26.1 7 2026-09-22 +C00919 InChI InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3 C5H13NO4S 0 Marvin 26.1 7 2026-09-22 +C00919 InChIKey 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InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-22 +C00921 InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00922 SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +C00922 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-22 +C00922 InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-22 +C00927 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +C00927 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +C00927 InChIKey CTNZOGJNVIFEBA-MOKAZRKYSA-L Marvin 26.1 7 2026-09-22 +C00928 SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-22 +C00928 InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-22 +C00928 InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00931 SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +C00931 InChI InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +C00931 InChIKey QSHWIQZFGQKFMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00933 SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-22 +C00933 InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-22 +C00933 InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C00935 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)OC([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C00935 InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C00935 InChIKey DQQDLYVHOTZLOR-MGYZEILKSA-K Marvin 26.1 7 2026-09-22 +C00936 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00936 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00936 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-22 +C00937 SMILE C[C@@H](O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-22 +C00937 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3/t3-/m1/s1 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C00937 InChIKey BSABBBMNWQWLLU-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C00939 SMILE NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=NC(=[NH2+])N1 C10H15N6O4 1 Marvin 26.1 7 2026-09-22 +C00939 InChI InChI=1S/C10H14N6O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/p+1/t3-,5-,6-,9-/m1/s1 C10H15N6O4 1 Marvin 26.1 7 2026-09-22 +C00939 InChIKey ZDTFMPXQUSBYRL-UUOKFMHZSA-O Marvin 26.1 7 2026-09-22 +C00940 SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +C00940 InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +C00940 InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C00941 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +C00941 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +C00941 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +C00942 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +C00942 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +C00942 InChIKey RADVDWBQJKCARX-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +C00943 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +C00943 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +C00943 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C00944 SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-22 +C00944 InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-22 +C00944 InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-M Marvin 26.1 7 2026-09-22 +C00946 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +C00946 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +C00946 InChIKey QDFHPFSBQFLLSW-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C00950 SMILE O[C@@H](CS)[C@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +C00950 InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +C00950 InChIKey VHJLVAABSRFDPM-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +C00951 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O2 0 Marvin 26.1 7 2026-09-22 +C00951 InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C18H24O2 0 Marvin 26.1 7 2026-09-22 +C00951 InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N Marvin 26.1 7 2026-09-22 +C00954 SMILE [O-]C(=O)Cc1c[nH]c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +C00954 InChI InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +C00954 InChIKey SEOVTRFCIGRIMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00955 SMILE OCCc1c[nH]c2ccccc12 C10H11NO 0 Marvin 26.1 7 2026-09-22 +C00955 InChI InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 C10H11NO 0 Marvin 26.1 7 2026-09-22 +C00955 InChIKey MBBOMCVGYCRMEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00956 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +C00956 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +C00956 InChIKey OYIFNHCXNCRBQI-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C00957 SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-22 +C00957 InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-22 +C00957 InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00958 SMILE C[N+](C)(C)CCOP([O-])(=O)OCC(CO\C=C/[*])OC([*])=O C11H20NO7PR2 0 Marvin 26.1 7 2026-09-22 +C00959 SMILE CCCCC[C@H](O)\C=C\C1=C(CCCCCCC([O-])=O)C(=O)CC1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C00959 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C00959 InChIKey YBHMPNRDOVPQIN-VSOYFRJCSA-M Marvin 26.1 7 2026-09-22 +C00961 SMILE COc1cc2O[C@H]3OC=C[C@H]3c2c2Oc3cccc(O)c3C(=O)c12 C18H12O6 0 Marvin 26.1 7 2026-09-22 +C00961 InChI InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 C18H12O6 0 Marvin 26.1 7 2026-09-22 +C00961 InChIKey UTSVPXMQSFGQTM-DCXZOGHSSA-N Marvin 26.1 7 2026-09-22 +C00962 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00962 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00962 InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-22 +C00963 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C00964 SMILE CC(=C)[C@@H]1CC=C(C)[C@@H](O)C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00964 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3/t9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C00964 InChIKey BAVONGHXFVOKBV-ZJUUUORDSA-N Marvin 26.1 7 2026-09-22 +C00966 SMILE CC(C)(CO)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C00966 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h7H,3H2,1-2H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C00966 InChIKey PKVVTUWHANFMQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C00968 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@@H]2OP([O-])(=O)OC[C@H]2O1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-22 +C00968 InChI InChI=1S/C10H12N5O5P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5-6(19-7)2-18-21(16,17)20-5/h3-7H,1-2H2,(H,16,17)(H2,11,12,13)/t5-,6+,7+/m0/s1 C10H12N5O5P 0 Marvin 26.1 7 2026-09-22 +C00968 InChIKey MKMZAENVDZADSW-RRKCRQDMSA-N Marvin 26.1 7 2026-09-22 +C00969 SMILE OCCC=O C3H6O2 0 Marvin 26.1 7 2026-09-22 +C00969 InChI InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C00969 InChIKey AKXKFZDCRYJKTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00971 SMILE Cc1ncc2COC(=O)c2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C00971 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C00971 InChIKey HHPDVQLBYQFYFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00972 SMILE [O-]C(=O)C(=O)C[*] C3H2O3R -1 Marvin 26.1 7 2026-09-22 +C00974 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C00974 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C00974 InChIKey PADQINQHPQKXNL-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C00975 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-22 +C00975 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-22 +C00975 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C00976 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-22 +C00976 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-22 +C00976 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-22 +C00977 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C11H13N3O 0 Marvin 26.1 7 2026-09-22 +C00977 InChI InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 C11H13N3O 0 Marvin 26.1 7 2026-09-22 +C00977 InChIKey JLSKPBDKNIXMBS-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +C00978 SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +C00978 InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +C00978 InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00979 SMILE CC(=O)OC[C@H]([NH3+])C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C00979 InChI InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C00979 InChIKey VZXPDPZARILFQX-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C00982 SMILE Oc1ccc(cc1)C1=CN2C(=O)C(Cc3ccccc3)=NC2=C(Cc2ccccc2)N1 C26H21N3O2 0 Marvin 26.1 7 2026-09-22 +C00982 InChI InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C26H21N3O2 0 Marvin 26.1 7 2026-09-22 +C00982 InChIKey KAEGGIFPLJZUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C00984 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00984 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C00984 InChIKey WQZGKKKJIJFFOK-PHYPRBDBSA-N Marvin 26.1 7 2026-09-22 +C00985 SMILE [O-]C(=O)c1ccc([Hg][*])cc1 C7H4HgO2R -1 Marvin 26.1 7 2026-09-22 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O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +C00992 InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +C00992 InChIKey YOZNUFWCRFCGIH-UVKKECPRSA-L Marvin 26.1 7 2026-09-22 +C00993 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C00993 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C00993 InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +C00994 SMILE C[C@@H](O)C(=O)O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C13H12O8 -2 Marvin 26.1 7 2026-09-22 +C00994 InChI InChI=1S/C13H14O8/c1-7(14)11(18)21-8-2-4-13(5-3-8,12(19)20)6-9(15)10(16)17/h2-5,7-8,14H,6H2,1H3,(H,16,17)(H,19,20)/p-2/t7-,8-,13+/m1/s1 C13H12O8 -2 Marvin 26.1 7 2026-09-22 +C00994 InChIKey LNGMWZFHTXFDNM-RBDZCENOSA-L Marvin 26.1 7 2026-09-22 +C01001 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +C01001 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +C01001 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-22 +C01002 SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C01002 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C01002 InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C01003 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C01004 SMILE C[n+]1cccc(c1)C([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-22 +C01004 InChI InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-22 +C01004 InChIKey WWNNZCOKKKDOPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01005 SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +C01005 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +C01005 InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C01007 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H22N4O6 0 Marvin 26.1 7 2026-09-22 +C01007 InChI InChI=1S/C17H22N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,18,22-25H,5-6H2,1-2H3,(H2,19,20,26,27)/t11-,12+,14-/m0/s1 C17H22N4O6 0 Marvin 26.1 7 2026-09-22 +C01007 InChIKey SGSVWAYHEWEQET-SCRDCRAPSA-N Marvin 26.1 7 2026-09-22 +C01008 SMILE C[S+](C)C C3H9S 1 Marvin 26.1 7 2026-09-22 +C01008 InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 C3H9S 1 Marvin 26.1 7 2026-09-22 +C01008 InChIKey NRZWQKGABZFFKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01009 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C01009 InChI InChI=1S/C15H24N2O16P2/c18-4-7-11(21)6(19)3-10(30-7)32-35(27,28)33-34(25,26)29-5-8-12(22)13(23)14(31-8)17-2-1-9(20)16-15(17)24/h1-2,6-8,10-14,18-19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,16,20,24)/p-3/t6-,7-,8-,10-,11+,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C01009 InChIKey MEJLHDUXDMCALH-GUBZJDGZSA-K Marvin 26.1 7 2026-09-22 +C01010 SMILE [O-]C(=[NH2+])NC([O-])=O C2H3N2O3 -1 Marvin 26.1 7 2026-09-22 +C01010 InChI InChI=1S/C2H4N2O3/c3-1(5)4-2(6)7/h(H,6,7)(H3,3,4,5)/p-1 C2H3N2O3 -1 Marvin 26.1 7 2026-09-22 +C01010 InChIKey AVWRKZWQTYIKIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01011 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C01011 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26+/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C01011 InChIKey XYGOWHUIVNMEIA-XBVYHAPZSA-H Marvin 26.1 7 2026-09-22 +C01012 SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-22 +C01012 InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-22 +C01012 InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C01013 SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +C01013 InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +C01013 InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01014 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 2026-09-22 +C01014 InChI InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-22 +C01014 InChIKey XLZHGKDRKSKCAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01015 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C01015 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C01015 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C01016 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +C01017 SMILE [NH3+]C(Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +C01017 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +C01017 InChIKey LDCYZAJDBXYCGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01018 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C01018 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C01018 InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-22 +C01019 SMILE C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C01019 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C01019 InChIKey SHZGCJCMOBCMKK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-22 +C01020 SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +C01020 InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +C01020 InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01021 SMILE [NH3+][C@@H](C[*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +C01023 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-22 +C01023 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-22 +C01023 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +C01024 SMILE OCc1[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]cc(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O)c(CCC([O-])=O)c2CC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C40H38N4O17 -8 Marvin 26.1 7 2026-09-22 +C01024 InChI InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-22 +C01024 InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C01025 SMILE OO[*] HO2R 0 Marvin 26.1 7 2026-09-22 +C01026 SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C01026 InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C01026 InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01028 SMILE [NH3+][C@@H](CCCCNO)C([O-])=O C6H14N2O3 0 Marvin 26.1 7 2026-09-22 +C01028 InChI InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1 C6H14N2O3 0 Marvin 26.1 7 2026-09-22 +C01028 InChIKey FZQOIMPLZAYIKU-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C01029 SMILE CC(O)=NCCCC[NH2+]CCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-22 +C01029 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-22 +C01029 InChIKey FONIWJIDLJEJTL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C01031 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC=O)C([O-])=NCC([O-])=O)C([O-])=O C11H14N3O7S -3 Marvin 26.1 7 2026-09-22 +C01031 InChI InChI=1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H14N3O7S -3 Marvin 26.1 7 2026-09-22 +C01031 InChIKey FHXAGOICBFGEBF-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +C01032 SMILE O[C@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +C01033 SMILE CCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01033 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14?,15-,18-,19-,20+,24-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01033 InChIKey LYNVNYDEQMMNMZ-XGXNYEOVSA-I Marvin 26.1 7 2026-09-22 +C01034 SMILE CC12CCCC1C1CC=C3CC(=O)CCC3(C)C1CC2 C19H28O 0 Marvin 26.1 7 2026-09-22 +C01034 InChI InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h5,15-17H,3-4,6-12H2,1-2H3 C19H28O 0 Marvin 26.1 7 2026-09-22 +C01034 InChIKey BTWXCZBMTLSXQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01035 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +C01035 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +C01035 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01036 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C01036 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C01036 InChIKey GACSIVHAIFQKTC-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +C01037 SMILE CC([NH3+])C([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +C01037 InChI 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Marvin 26.1 7 2026-09-22 +C01046 InChI InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +C01046 InChIKey XLBVNMSMFQMKEY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C01047 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +C01047 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +C01047 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C01050 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +C01050 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +C01050 InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-22 +C01051 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +C01051 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +C01051 InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C01053 SMILE CC(C)(C=O)[C@@H](O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C01053 InChI InChI=1S/C6H10O4/c1-6(2,3-7)4(8)5(9)10/h3-4,8H,1-2H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C01053 InChIKey HVMPYIKTQSOMHA-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C01054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +C01054 InChI InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C01054 InChIKey QYIMSPSDBYKPPY-RSKUXYSASA-N Marvin 26.1 7 2026-09-22 +C01056 SMILE C[NH+]1CCC[C@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C01056 InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m0/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C01056 InChIKey ATRCOGLZUCICIV-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C01059 SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-22 +C01059 InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +C01059 InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01060 SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +C01060 InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +C01060 InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C01061 SMILE [O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C01061 InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C01061 InChIKey GACSIVHAIFQKTC-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C01062 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C01062 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C01062 InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-22 +C01063 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC([O-])=O C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01063 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h14-16,21-23,27,40-41H,3-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01063 InChIKey LYCRXMTYUZDUGA-UYRKPTJQSA-H Marvin 26.1 7 2026-09-22 +C01064 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@]2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16PR -2 Marvin 26.1 7 2026-09-22 +C01066 SMILE O=C1CCCC(=O)[CH-]1 C6H7O2 -1 Marvin 26.1 7 2026-09-22 +C01066 InChI InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2/q-1 C6H7O2 -1 Marvin 26.1 7 2026-09-22 +C01066 InChIKey OXUZMGQKLDBBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01067 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-22 +C01067 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3+,4+,5-,6+/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-22 +C01067 InChIKey OKUVUONOJCDUJY-PHYPRBDBSA-M Marvin 26.1 7 2026-09-22 +C01068 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +C01068 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +C01068 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InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-22 +C01091 InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-22 +C01092 SMILE CC([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-22 +C01092 InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13) C9H17NO3 0 Marvin 26.1 7 2026-09-22 +C01092 InChIKey GUAHPAJOXVYFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01093 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +C01093 InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-10,12-19H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +C01093 InChIKey FSICMNGKCHFHGP-ZNLUKOTNSA-N Marvin 26.1 7 2026-09-22 +C01094 SMILE 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NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +C01121 InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +C01121 InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-22 +C01122 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C01123 SMILE CC(=C)[C@H]1CCC(C)=C[C@@H]1O C10H16O 0 Marvin 26.1 7 2026-09-22 +C01123 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9-11H,1,4-5H2,2-3H3/t9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C01123 InChIKey OLAKPNFIICOONC-ZJUUUORDSA-N Marvin 26.1 7 2026-09-22 +C01124 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 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InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-22 +C01197 InChIKey QAIPRVGONGVQAS-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +C01198 SMILE Oc1ccccc1CCC([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C01198 InChI InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C01198 InChIKey CJBDUOMQLFKVQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01200 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H14NO12PR -3 Marvin 26.1 7 2026-09-22 +C01201 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H35N9O15P2 0 Marvin 26.1 7 2026-09-22 +C01201 InChI InChI=1S/C21H35N9O15P2/c22-8(20(35)36)2-1-3-25-21(24)29-18-14(33)12(31)9(43-18)4-41-46(37,38)45-47(39,40)42-5-10-13(32)15(34)19(44-10)30-7-28-11-16(23)26-6-27-17(11)30/h6-10,12-15,18-19,31-34H,1-5,22H2,(H,35,36)(H,37,38)(H,39,40)(H2,23,26,27)(H3,24,25,29)/t8-,9+,10+,12+,13+,14+,15+,18-,19+/m0/s1 C21H35N9O15P2 0 Marvin 26.1 7 2026-09-22 +C01201 InChIKey IWVSYNGKNZFSSA-PTDVUUCPSA-N Marvin 26.1 7 2026-09-22 +C01203 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)S[*] C18H33ORS 0 Marvin 26.1 7 2026-09-22 +C01204 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O24P6 -12 Marvin 26.1 7 2026-09-22 +C01204 InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12/t1-,2-,3-,4+,5-,6- C6H6O24P6 -12 Marvin 26.1 7 2026-09-22 +C01204 InChIKey IMQLKJBTEOYOSI-GPIVLXJGSA-B Marvin 26.1 7 2026-09-22 +C01205 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C01205 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C01205 InChIKey QCHPKSFMDHPSNR-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C01207 SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-22 +C01207 InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +C01207 InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01209 SMILE [O-]C(=O)CC(=O)S[*] C3H2O3RS -1 Marvin 26.1 7 2026-09-22 +C01210 SMILE C[NH2+]CCOP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C01210 InChI InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)/p-1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C01210 InChIKey HZDCAHRLLXEQFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01211 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3R2 1 Marvin 26.1 7 2026-09-22 +C01212 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-22 +C01212 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-22 +C01212 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-22 +C01213 SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01213 InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01213 InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-22 +C01214 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C01214 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2-,3+,4+,5-,6- C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C01214 InChIKey JXAOTICXQLILTC-CDRYSYESSA-O Marvin 26.1 7 2026-09-22 +C01215 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-22 +C01215 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-22 +C01215 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-22 +C01216 SMILE OC[C@@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C01216 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C01216 InChIKey WPAMZTWLKIDIOP-NQXXGFSBSA-M Marvin 26.1 7 2026-09-22 +C01217 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +C01217 InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +C01217 InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-22 +C01218 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +C01218 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+/m1/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +C01218 InChIKey ZKUSPPOKDDRMIU-JJYYJPOSSA-K Marvin 26.1 7 2026-09-22 +C01219 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +C01219 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +C01219 InChIKey PUBYMNIINUUJLL-JPHISPRKSA-K Marvin 26.1 7 2026-09-22 +C01220 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C01220 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C01220 InChIKey PELZSPZCXGTUMR-RTPHHQFDSA-J Marvin 26.1 7 2026-09-22 +C01221 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C01221 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C01221 InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-22 +C01222 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C01222 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C01222 InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-22 +C01223 SMILE CCCC[C@H](NC(=O)C[N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-22 +C01223 InChI InChI=1S/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1 C9H16N3O3 1 Marvin 26.1 7 2026-09-22 +C01223 InChIKey OZHCMJTXDLRZPF-ZETCQYMHSA-O Marvin 26.1 7 2026-09-22 +C01225 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-22 +C01225 InChI InChI=1S/C9H19O11P/c10-1-3(11)2-19-21(17,18)20-9-7(15)5(13)4(12)6(14)8(9)16/h3-16H,1-2H2,(H,17,18)/p-1/t3-,4-,5-,6+,7-,8-,9-/m1/s1 C9H18O11P -1 Marvin 26.1 7 2026-09-22 +C01225 InChIKey BMVUIWJCUQSHLZ-UJGXJMNGSA-M Marvin 26.1 7 2026-09-22 +C01226 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C01226 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C01226 InChIKey PMTMAFAPLCGXGK-JMTMCXQRSA-M Marvin 26.1 7 2026-09-22 +C01227 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +C01227 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +C01227 InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-22 +C01228 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +C01228 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +C01228 InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-22 +C01229 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC(=O)CCCCCCC\C=C/[*] C14H21O8PR3 -1 Marvin 26.1 7 2026-09-22 +C01230 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C01230 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C01230 InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-22 +C01231 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C01231 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C01231 InChIKey RWHOZGRAXYWRNX-VFUOTHLCSA-J Marvin 26.1 7 2026-09-22 +C01233 SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +C01233 InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +C01233 InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C01234 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +C01234 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +C01234 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01235 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01235 InChI InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6-,7+,8+,9+,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01235 InChIKey VCWMRQDBPZKXKG-DXNLKLAMSA-N Marvin 26.1 7 2026-09-22 +C01236 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +C01236 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +C01236 InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-22 +C01239 SMILE CC([O-])=N[C@H]1[C@H]([NH3+])O[C@H](CO)[C@@H](O)[C@@H]1O C8H16N2O5 0 Marvin 26.1 7 2026-09-22 +C01239 InChI InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-22 +C01239 InChIKey MCGXOCXFFNKASF-FMDGEEDCSA-N Marvin 26.1 7 2026-09-22 +C01240 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +C01241 SMILE C[NH2+]CCOP([O-])(=O)OCC(COC([*])=O)OC([*])=O C8H14NO8PR2 0 Marvin 26.1 7 2026-09-22 +C01242 SMILE [NH3+]CSCCC(S)CCCCC(=O)N[*] C9H20N2ORS2 1 Marvin 26.1 7 2026-09-22 +C01243 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +C01243 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5+,6+/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +C01243 InChIKey MMWCIQZXVOZEGG-MLQGYMEPSA-H Marvin 26.1 7 2026-09-22 +C01244 SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +C01244 InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +C01244 InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01245 SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +C01245 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2+,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +C01245 InChIKey MMWCIQZXVOZEGG-XJTPDSDZSA-H Marvin 26.1 7 2026-09-22 +C01247 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C01249 SMILE OC1C=Cc2c(O)cc(nc2C1O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C01249 InChI InChI=1S/C10H9NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,6,9,12,14H,(H,11,13)(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C01249 InChIKey LLAWHKBFIBTIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01250 SMILE CC([O-])=N[C@@H](CCC=O)C([O-])=O C7H9NO4 -2 Marvin 26.1 7 2026-09-22 +C01250 InChI InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H9NO4 -2 Marvin 26.1 7 2026-09-22 +C01250 InChIKey BCPSFKBPHHBDAI-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C01251 SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C01251 InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C01251 InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-22 +C01252 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C01252 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C01252 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01253 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2R2 0 Marvin 26.1 7 2026-09-22 +C01255 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +C01255 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +C01255 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01256 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C01259 SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +C01259 InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +C01259 InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-22 +C01260 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +C01260 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +C01260 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-22 +C01261 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +C01261 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +C01261 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-22 +C01262 SMILE Cn1cncc1C[C@H](N=C([O-])CC[NH3+])C([O-])=O C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +C01262 InChI InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/p-1/t8-/m0/s1 C10H15N4O3 -1 Marvin 26.1 7 2026-09-22 +C01262 InChIKey MYYIAHXIVFADCU-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +C01263 SMILE Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C01263 InChI InChI=1S/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C01263 InChIKey QMXOFBXZEKTJIK-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C01264 SMILE CC(=O)O[C@H](CO[*])COP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +C01265 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(O)c(O)c1 C17H14O7 0 Marvin 26.1 7 2026-09-22 +C01265 InChI InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-22 +C01265 InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01266 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H43N7O14P 1 Marvin 26.1 7 2026-09-22 +C01266 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)13(33)11(31)7(4-30)39-18)19(38-5)41-16-8(27-20(22)23)12(32)9(28-21(24)25)17(14(16)34)42-43(35,36)37/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-22 +C01266 InChIKey LJIOWVLIRDRGSB-MLIDHZNVSA-O Marvin 26.1 7 2026-09-22 +C01267 SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +C01267 InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +C01267 InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C01268 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +C01268 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +C01268 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +C01269 SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-22 +C01269 InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-22 +C01269 InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-22 +C01270 SMILE Cc1ncc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C01270 InChI InChI=1S/C7H7NO3/c1-4-6(9)2-5(3-8-4)7(10)11/h2-3,9H,1H3,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C01270 InChIKey NYEFWJFPBFRRKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01271 SMILE O[C@H]([*])CC(=O)S[*] C3H4O2R2S 0 Marvin 26.1 7 2026-09-22 +C01272 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C01272 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C01272 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-22 +C01273 SMILE O\C(=C\C=C/C(=O)c1ccccc1)C([O-])=O C12H9O4 -1 Marvin 26.1 7 2026-09-22 +C01273 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/p-1/b7-4-,11-8+ C12H9O4 -1 Marvin 26.1 7 2026-09-22 +C01273 InChIKey RDRDHXDYMGUCKE-AFDHTILLSA-M Marvin 26.1 7 2026-09-22 +C01274 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-22 +C01274 InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-22 +C01274 InChIKey RMPHWTMYCVTPKB-ZQPYBXQSSA-K Marvin 26.1 7 2026-09-22 +C01275 SMILE [O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C01275 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5+ C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C01275 InChIKey APKXMKWCGDBYNV-AATRIKPKSA-L Marvin 26.1 7 2026-09-22 +C01277 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +C01278 SMILE [O-]C(=O)CC1(OC(=O)C=C1)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C01278 InChI InChI=1S/C7H6O6/c8-4(9)3-7(6(11)12)2-1-5(10)13-7/h1-2H,3H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C01278 InChIKey DHCUIDTZCMREHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C01279 SMILE CC1=NC=C(CO)C(=[NH2+])N1 C6H10N3O 1 Marvin 26.1 7 2026-09-22 +C01279 InChI InChI=1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/p+1 C6H10N3O 1 Marvin 26.1 7 2026-09-22 +C01279 InChIKey VUTBELPREDJDDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01280 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-22 +C01280 InChI InChI=1S/C21H43N7O18P2/c1-5-21(34,4-41-47(35,36)37)16(45-17-9(26-2)12(32)10(30)6(3-29)43-17)18(42-5)44-14-7(27-19(22)23)11(31)8(28-20(24)25)15(13(14)33)46-48(38,39)40/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-22 +C01280 InChIKey ZDDYYKRGKUKSLN-TWBNDLJKSA-M Marvin 26.1 7 2026-09-22 +C01281 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +C01282 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8PR 0 Marvin 26.1 7 2026-09-22 +C01283 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C01283 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C01283 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-22 +C01284 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C01284 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C01284 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-22 +C01285 SMILE [O-]c1c(Cl)cc(cc1Cl)N=C1CCC(=O)c2ccccc12 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C01285 InChI InChI=1S/C16H11Cl2NO2/c17-12-7-9(8-13(18)16(12)21)19-14-5-6-15(20)11-4-2-1-3-10(11)14/h1-4,7-8,21H,5-6H2/p-1 C16H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C01285 InChIKey OQAQIZUKXROORY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01286 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +C01286 InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +C01286 InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-22 +C01288 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C19H29NO18PR2 -1 Marvin 26.1 7 2026-09-22 +C01289 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +C01289 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +C01289 InChIKey NEVJGTXBHJNFAZ-JXCMATCVSA-K Marvin 26.1 7 2026-09-22 +C01290 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13R 0 Marvin 26.1 7 2026-09-22 +C01291 SMILE CC(C)=CCC\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01291 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13+/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C01291 InChIKey BVEJAKPMABGOEE-JQQGIELXSA-H Marvin 26.1 7 2026-09-22 +C01292 SMILE CC(CCC([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CCC4(C)C3CC(=O)C12C C24H37O5 -1 Marvin 26.1 7 2026-09-22 +C01292 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13?,14-,15+,16?,17?,18?,19+,22?,23?,24?/m0/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-22 +C01292 InChIKey MIHNUBCEFJLAGN-FPKQAUSASA-M Marvin 26.1 7 2026-09-22 +C01293 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C01294 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H15N3O8P -1 Marvin 26.1 7 2026-09-22 +C01294 InChI InChI=1S/C7H16N3O8P/c8-7(9)10-1-2(11)4(13)6(5(14)3(1)12)18-19(15,16)17/h1-6,11-14H,(H4,8,9,10)(H2,15,16,17)/p-1/t1-,2-,3+,4+,5-,6- C7H15N3O8P -1 Marvin 26.1 7 2026-09-22 +C01294 InChIKey LQSANMIGNWXLNF-CDRYSYESSA-M Marvin 26.1 7 2026-09-22 +C01295 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)C(=O)[C@@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-22 +C01295 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1 C7H12O6 0 Marvin 26.1 7 2026-09-22 +C01295 InChIKey VKPFEZAOAAZDPP-QCNSFQOVSA-N Marvin 26.1 7 2026-09-22 +C01297 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1 C10H15N2O2 1 Marvin 26.1 7 2026-09-22 +C01297 InChI InChI=1S/C10H14N2O2/c1-11-6-2-3-9(13)8-4-5-10(14)12-7-8/h4-5,7,11H,2-3,6H2,1H3,(H,12,14)/p+1 C10H15N2O2 1 Marvin 26.1 7 2026-09-22 +C01297 InChIKey UMLOUOBDBGOHHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01298 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +C01298 InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +C01298 InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-22 +C01299 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H](NC([*])=O)C(=O)N[*])cc2)[C@@H](O)[C@H]1O C20H22N7O9PR2 0 Marvin 26.1 7 2026-09-22 +C01300 SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +C01300 InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +C01300 InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01301 SMILE CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-22 +C01301 InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-22 +C01301 InChIKey USFJGINJGUIFSY-XZULNKEGSA-N Marvin 26.1 7 2026-09-22 +C01302 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +C01302 InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +C01302 InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-22 +C01304 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +C01304 InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +C01304 InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-22 +C01306 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O C16H27N2O11R 0 Marvin 26.1 7 2026-09-22 +C01308 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C01310 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +C01310 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +C01310 InChIKey DLGJWSVWTWEWBJ-ZTVLJYEESA-L Marvin 26.1 7 2026-09-22 +C01311 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 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C\C(CO)=C/CNc1[nH+]cnc2n(C[C@@H]([NH3+])C([O-])=O)cnc12 C13H19N6O3 1 Marvin 26.1 7 2026-09-22 +C01513 InChI InChI=1S/C13H18N6O3/c1-8(5-20)2-3-15-11-10-12(17-6-16-11)19(7-18-10)4-9(14)13(21)22/h2,6-7,9,20H,3-5,14H2,1H3,(H,21,22)(H,15,16,17)/p+1/b8-2+/t9-/m1/s1 C13H19N6O3 1 Marvin 26.1 7 2026-09-22 +C01513 InChIKey LJJHXRRUVASJDX-YPNJUMGQSA-O Marvin 26.1 7 2026-09-22 +C01514 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C01514 InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C01514 InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01516 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C01516 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C01516 InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-22 +C01517 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O C14H13O3 -1 Marvin 26.1 7 2026-09-22 +C01517 InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C14H13O3 -1 Marvin 26.1 7 2026-09-22 +C01517 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +C01518 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01518 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01518 InChIKey QIGJYVCQYDKYDW-NSYYTRPSSA-N Marvin 26.1 7 2026-09-22 +C01523 SMILE CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C21H36 0 Marvin 26.1 7 2026-09-22 +C01523 InChI 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InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-22 +C01528 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01529 SMILE [SeH2] H2Se 0 Marvin 26.1 7 2026-09-22 +C01529 InChI InChI=1S/H2Se/h1H2 H2Se 0 Marvin 26.1 7 2026-09-22 +C01529 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01530 SMILE CCCCCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-22 +C01530 InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-22 +C01530 InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01531 SMILE CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C20H16FO3S -1 Marvin 26.1 7 2026-09-22 +C01531 InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO3S -1 Marvin 26.1 7 2026-09-22 +C01531 InChIKey MLKXDPUZXIRXEP-MFOYZWKCSA-M Marvin 26.1 7 2026-09-22 +C01533 SMILE COc1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H24O9 0 Marvin 26.1 7 2026-09-22 +C01533 InChI InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 C17H24O9 0 Marvin 26.1 7 2026-09-22 +C01533 InChIKey QJVXKWHHAMZTBY-GCPOEHJPSA-N Marvin 26.1 7 2026-09-22 +C01536 SMILE [NH3+]C(Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C01536 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C01536 InChIKey OUYCCCASQSFEME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01537 SMILE CCOC([O-])=N C3H6NO2 -1 Marvin 26.1 7 2026-09-22 +C01537 InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/p-1 C3H6NO2 -1 Marvin 26.1 7 2026-09-22 +C01537 InChIKey JOYRKODLDBILNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01540 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +C01540 InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +C01540 InChIKey GXFAIFRPOKBQRV-GHXCTMGLSA-M Marvin 26.1 7 2026-09-22 +C01541 SMILE CC(=O)CC(C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +C01541 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +C01541 InChIKey PJVWKTKQMONHTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C15H12N3O4S -1 Marvin 26.1 7 2026-09-22 +C01608 InChIKey QYSPLQLAKJAUJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01610 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +C01610 InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +C01610 InChIKey RXWNCPJZOCPEPQ-NVWDDTSBSA-N Marvin 26.1 7 2026-09-22 +C01612 SMILE OC([*])[*] CH2OR2 0 Marvin 26.1 7 2026-09-22 +C01613 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +C01613 InChI InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +C01613 InChIKey UQZIYBXSHAGNOE-XNSRJBNMSA-N Marvin 26.1 7 2026-09-22 +C01614 SMILE [O-]S(=O)(=O)N[*] HNO3RS -1 Marvin 26.1 7 2026-09-22 +C01615 SMILE [O-]S([*])=O O2RS -1 Marvin 26.1 7 2026-09-22 +C01616 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +C01616 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +C01616 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C01617 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C01617 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C01617 InChIKey CXQWRCVTCMQVQX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C01618 SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-22 +C01618 InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +C01618 InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-22 +C01619 SMILE [O-]C(=O)CN=C([O-])C(CS)Cc1ccccc1 C12H13NO3S -2 Marvin 26.1 7 2026-09-22 +C01619 InChI InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/p-2 C12H13NO3S -2 Marvin 26.1 7 2026-09-22 +C01619 InChIKey LJJKNPQAGWVLDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C01620 SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +C01620 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +C01620 InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +C01621 SMILE COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC([O-])=O C16H13F3NO3S -1 Marvin 26.1 7 2026-09-22 +C01621 InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)/p-1 C16H13F3NO3S -1 Marvin 26.1 7 2026-09-22 +C01621 InChIKey LUBHDINQXIHVLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01623 SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C01623 InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C01623 InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-22 +C01624 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-22 +C01624 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-22 +C01624 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01625 SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-22 +C01625 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-22 +C01625 InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-22 +C01626 SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +C01626 InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25+/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +C01626 InChIKey CXBGOBGJHGGWIE-ZEKWSJBJSA-O Marvin 26.1 7 2026-09-22 +C01628 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2R 0 Marvin 26.1 7 2026-09-22 +C01630 SMILE O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-22 +C01630 InChI InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1 C10H18O9 0 Marvin 26.1 7 2026-09-22 +C01630 InChIKey LGQKSQQRKHFMLI-WSNPFVOISA-N Marvin 26.1 7 2026-09-22 +C01631 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc1ccccc1)C([O-])=O C20H31N8O5 -1 Marvin 26.1 7 2026-09-22 +C01631 InChI InChI=1S/C20H32N8O5/c21-18(22)25-10-4-8-14(28-20(32)33-12-13-6-2-1-3-7-13)16(29)27-15(17(30)31)9-5-11-26-19(23)24/h1-3,6-7,14-15H,4-5,8-12H2,(H,27,29)(H,28,32)(H,30,31)(H4,21,22,25)(H4,23,24,26)/p-1/t14-,15-/m0/s1 C20H31N8O5 -1 Marvin 26.1 7 2026-09-22 +C01631 InChIKey BIRZKUUPHCQOPK-GJZGRUSLSA-M Marvin 26.1 7 2026-09-22 +C01632 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-22 +C01632 InChI InChI=1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/p-2/t12-/m0/s1 C15H16N2O5 -2 Marvin 26.1 7 2026-09-22 +C01632 InChIKey ZTUKZKYDJMGJDC-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +C01633 SMILE CCCCCCCCCCO C10H22O 0 Marvin 26.1 7 2026-09-22 +C01633 InChI InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3 C10H22O 0 Marvin 26.1 7 2026-09-22 +C01633 InChIKey MWKFXSUHUHTGQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01655 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H14N6O6P -1 Marvin 26.1 7 2026-09-22 +C01655 InChI InChI=1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/p-1/t4-,5-,7-,10-/m1/s1 C10H14N6O6P -1 Marvin 26.1 7 2026-09-22 +C01655 InChIKey WCNLOVDQFDDWLB-QYYRPYCUSA-M Marvin 26.1 7 2026-09-22 +C01656 SMILE [O-]C(=O)CC([*])=O C3H2O3R -1 Marvin 26.1 7 2026-09-22 +C01657 SMILE CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)[O-] C13H16NO4 -1 Marvin 26.1 7 2026-09-22 +C01657 InChI InChI=1S/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)/p-1/t12-/m0/s1 C13H16NO4 -1 Marvin 26.1 7 2026-09-22 +C01657 InChIKey SKAWDTAMLOJQNK-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +C01658 SMILE [*]NC([*])=O CHNOR2 0 Marvin 26.1 7 2026-09-22 +C01659 SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-22 +C01659 InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-22 +C01659 InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01661 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-22 +C01661 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-22 +C01661 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-22 +C01662 SMILE OCC(O)C(O)C(O)C(O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01662 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01662 InChIKey GZCGUPFRVQAUEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01663 SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +C01664 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +C01670 SMILE CCOC(=O)[C@@H](CCCNC(N)=[NH2+])N=C(O)c1ccccc1 C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +C01670 InChI InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/p+1/t12-/m1/s1 C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +C01670 InChIKey YQDHCCVUYCIGSW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +C01672 SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-22 +C01672 InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-22 +C01672 InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C01673 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C01673 InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C01673 InChIKey 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OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +C01677 InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +C01677 InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-22 +C01678 SMILE [NH3+]CCS C2H8NS 1 Marvin 26.1 7 2026-09-22 +C01678 InChI InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2/p+1 C2H8NS 1 Marvin 26.1 7 2026-09-22 +C01678 InChIKey UFULAYFCSOUIOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01680 SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01680 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01680 InChIKey NBFWIISVIFCMDK-MGCNEYSASA-M Marvin 26.1 7 2026-09-22 +C01682 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +C01685 InChIKey QXKAIJAYHKCRRA-BXXZVTAOSA-M Marvin 26.1 7 2026-09-22 +C01687 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C39H66NO14 1 Marvin 26.1 7 2026-09-22 +C01687 InChI InChI=1S/C39H65NO14/c1-11-29-26(19-50-39-37(49-10)36(48-9)33(46)24(6)52-39)16-20(2)12-13-27(42)21(3)17-25(14-15-41)35(22(4)28(43)18-30(44)53-29)54-38-34(47)31(40(7)8)32(45)23(5)51-38/h12-13,15-16,21-26,28-29,31-39,43,45-47H,11,14,17-19H2,1-10H3/p+1/b13-12+,20-16+/t21-,22+,23-,24-,25+,26-,28-,29-,31+,32-,33-,34-,35-,36-,37-,38+,39-/m1/s1 C39H66NO14 1 Marvin 26.1 7 2026-09-22 +C01687 InChIKey QRPHLEPFYLNRDA-NLGRAQRVSA-O Marvin 26.1 7 2026-09-22 +C01688 SMILE C[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +C01688 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8+,9+,10-,11-,12+,13-,14+,15-,16-,17-,18+,19-,20?/m0/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +C01688 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-22 +C01690 SMILE [O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C01690 InChI InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C01690 InChIKey DCOPUUMXTXDBNB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01691 SMILE Oc1ccc(cc1C([O-])=O)-c1ccc(F)cc1F C13H7F2O3 -1 Marvin 26.1 7 2026-09-22 +C01691 InChI InChI=1S/C13H8F2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/p-1 C13H7F2O3 -1 Marvin 26.1 7 2026-09-22 +C01691 InChIKey HUPFGZXOMWLGNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01692 SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-22 +C01692 InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-22 +C01692 InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01693 SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C01693 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C01693 InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C01694 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-22 +C01694 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +C01694 InChIKey DNVPQKQSNYMLRS-APGDWVJJSA-N Marvin 26.1 7 2026-09-22 +C01697 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +C01697 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-22 +C01697 InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-22 +C01699 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C01699 InChI InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C01699 InChIKey IXORZMNAPKEEDV-SNTJWBGVSA-M Marvin 26.1 7 2026-09-22 +C01700 SMILE CCCCCCC1OC(=O)CN=C([O-])C(N=C([O-])C(CO)N=C([O-])C(N=C([O-])C(CC(C)C)N(C)C(=O)C1C)C(C)CC)C(C)O C32H53N5O9 -4 Marvin 26.1 7 2026-09-22 +C01700 InChI InChI=1S/C32H57N5O9/c1-9-11-12-13-14-24-20(6)32(45)37(8)23(15-18(3)4)29(42)35-26(19(5)10-2)31(44)34-22(17-38)28(41)36-27(21(7)39)30(43)33-16-25(40)46-24/h18-24,26-27,38-39H,9-17H2,1-8H3,(H,33,43)(H,34,44)(H,35,42)(H,36,41)/p-4 C32H53N5O9 -4 Marvin 26.1 7 2026-09-22 +C01700 InChIKey VFGBXFZXJAWPOE-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C01701 SMILE CC1(C)Oc2ccc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3c2C=C1 C20H18O5 0 Marvin 26.1 7 2026-09-22 +C01701 InChI InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-22 +C01701 InChIKey YIFYYPKWOQSCRI-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +C01702 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +C01705 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-22 +C01705 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-22 +C01705 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C01706 SMILE [*]\C=C\[*] C2H2R2 0 Marvin 26.1 7 2026-09-22 +C01707 SMILE OC([*])O[*] CH2O2R2 0 Marvin 26.1 7 2026-09-22 +C01709 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +C01709 InChI InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +C01709 InChIKey AIONOLUJZLIMTK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C01710 SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-22 +C01710 InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-22 +C01710 InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01711 SMILE OC[C@H]1OC(O)(CO[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01711 InChI InChI=1S/C12H22O11/c13-1-5-7(16)9(18)11(20,22-5)4-21-12(3-15)10(19)8(17)6(2-14)23-12/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01711 InChIKey WOHYVFWWTVNXTP-QPEGTHMASA-N Marvin 26.1 7 2026-09-22 +C01712 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +C01712 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-22 +C01712 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-22 +C01714 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +C01714 InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +C01714 InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-22 +C01716 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +C01716 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +C01716 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01717 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C01717 InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C01717 InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01718 SMILE Nc1ccccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +C01718 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +C01718 InChIKey YGPSJZOEDVAXAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01719 SMILE OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01719 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01719 InChIKey RFSUNEUAIZKAJO-NSHGFSBMSA-N Marvin 26.1 7 2026-09-22 +C01720 SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01720 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01720 InChIKey NBFWIISVIFCMDK-RSJOWCBRSA-M Marvin 26.1 7 2026-09-22 +C01721 SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +C01721 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C12H22O11/c13-1-5-7(16)10(19)12(4-15,23-5)21-2-6-8(17)9(18)11(20,3-14)22-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01725 InChIKey FEXBYMWJVRXRSN-TWOHWVPZSA-N Marvin 26.1 7 2026-09-22 +C01726 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +C01726 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m1/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +C01726 InChIKey GSDBGCKBBJVPNC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C01727 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-22 +C01727 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-22 +C01727 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01728 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01728 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01728 InChIKey DLRVVLDZNNYCBX-ONPLHCRPSA-N Marvin 26.1 7 2026-09-22 +C01729 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +C01729 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +C01729 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-22 +C01731 SMILE [*]S[Hg]S[*] HgR2S2 0 Marvin 26.1 7 2026-09-22 +C01732 SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C01732 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C01732 InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-22 +C01733 SMILE CSCCC([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C01733 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C01733 InChIKey FFEARJCKVFRZRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01735 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-22 +C01735 InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-22 +C01735 InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-22 +C01736 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2cncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +C01736 InChI InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +C01736 InChIKey MRWXACSTFXYYMV-FDDDBJFASA-N Marvin 26.1 7 2026-09-22 +C01737 SMILE 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NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-22 +C01740 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-22 +C01740 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-22 +C01740 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01742 SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01742 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C01742 InChIKey PVXPPJIGRGXGCY-TZLCEDOOSA-N Marvin 26.1 7 2026-09-22 +C01743 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +C01743 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +C01743 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-22 +C01744 SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C01744 InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C01744 InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01745 SMILE Oc1cc(O)cc(\C=C\c2ccccc2)c1 C14H12O2 0 Marvin 26.1 7 2026-09-22 +C01745 InChI InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ C14H12O2 0 Marvin 26.1 7 2026-09-22 +C01745 InChIKey YCVPRTHEGLPYPB-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +C01746 SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-22 +C01746 InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-22 +C01746 InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C01747 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-22 +C01747 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-22 +C01747 InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-22 +C01748 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 Marvin 26.1 7 2026-09-22 +C01748 InChI InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 C13H12N2O 0 Marvin 26.1 7 2026-09-22 +C01748 InChIKey ZWVBCRHOFNVAHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01750 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-22 +C01750 InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-22 +C01750 InChIKey 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AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01893 SMILE [O-]C(=N)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H16N3O2S -1 Marvin 26.1 7 2026-09-22 +C01893 InChI InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/p-1/t6-,7-,9-/m0/s1 C10H16N3O2S -1 Marvin 26.1 7 2026-09-22 +C01893 InChIKey XFLVBMBRLSCJAI-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-22 +C01894 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-22 +C01894 InChI InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-5/t16-,17+,18-,21-,23+,24+,25-,29+/m0/s1 C31H45N9O18P3S2 -5 Marvin 26.1 7 2026-09-22 +C01894 InChIKey WNMONPKUDXWVKE-AJQVAGRLSA-I Marvin 26.1 7 2026-09-22 +C01895 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-22 +C01895 InChI InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p-4/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-22 +C01895 InChIKey PRTXBCGVZPGNBP-XOGQCRKLSA-J Marvin 26.1 7 2026-09-22 +C01897 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-22 +C01897 InChI InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 C20H16N2O4 0 Marvin 26.1 7 2026-09-22 +C01897 InChIKey VSJKWCGYPAHWDS-FQEVSTJZSA-N Marvin 26.1 7 2026-09-22 +C01901 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8R 0 Marvin 26.1 7 2026-09-22 +C01902 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +C01902 InChI InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C01902 InChIKey ONQRKEUAIJMULO-YBXTVTTCSA-N Marvin 26.1 7 2026-09-22 +C01904 SMILE OC[C@@H](O)C(O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +C01904 InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-22 +C01904 InChIKey HEBKCHPVOIAQTA-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +C01905 SMILE [NH3+][C@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C01905 InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C01905 InChIKey DCXYFEDJOCDNAF-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +C01906 SMILE OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01906 InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C01906 InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +C01907 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-22 +C01907 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-22 +C01907 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-22 +C01909 SMILE CC1[NH+]=C([O-])NC1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C01909 InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C01909 InChIKey AUTOLBMXDDTRRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01910 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2R2 -2 Marvin 26.1 7 2026-09-22 +C01912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C37H68NO13 1 Marvin 26.1 7 2026-09-22 +C01912 InChI InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 C37H68NO13 1 Marvin 26.1 7 2026-09-22 +C01912 InChIKey ULGZDMOVFRHVEP-RWJQBGPGSA-O Marvin 26.1 7 2026-09-22 +C01913 SMILE [FeH4].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H4FeN6 0 Marvin 26.1 7 2026-09-22 +C01913 InChI InChI=1S/6CN.Fe.4H/c6*1-2;;;;; C6H4FeN6 0 Marvin 26.1 7 2026-09-22 +C01913 InChIKey UZBXBEAEWHPKAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01915 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C01917 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-22 +C01917 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-22 +C01917 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-22 +C01918 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O7R2 5 Marvin 26.1 7 2026-09-22 +C01920 SMILE CC(C)=CCC\C(C)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01920 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13-/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01920 InChIKey FWLPCGPDGSQPGT-RWOXWOGGSA-I Marvin 26.1 7 2026-09-22 +C01921 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO6 -2 Marvin 26.1 7 2026-09-22 +C01921 InChI InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/p-2/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 C26H41NO6 -2 Marvin 26.1 7 2026-09-22 +C01921 InChIKey RFDAIACWWDREDC-FRVQLJSFSA-L Marvin 26.1 7 2026-09-22 +C01924 SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +C01924 InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +C01924 InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C01925 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +C01925 InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +C01925 InChIKey GRRNUXAQVGOGFE-HUCHGKBZSA-Q Marvin 26.1 7 2026-09-22 +C01926 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=O)c2c1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-22 +C01926 InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)/p-1 C19H15ClNO4 -1 Marvin 26.1 7 2026-09-22 +C01926 InChIKey CGIGDMFJXJATDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01927 SMILE O=C1C(COc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C01927 InChI InChI=1S/C15H12O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C01927 InChIKey RTRZOHKLISMNRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01928 SMILE [*]C(=O)C=O C2HO2R 0 Marvin 26.1 7 2026-09-22 +C01929 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C=O C6H10N3O 1 Marvin 26.1 7 2026-09-22 +C01929 InChI InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/p+1/t5-/m0/s1 C6H10N3O 1 Marvin 26.1 7 2026-09-22 +C01929 InChIKey VYOIELONWKIZJS-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C01930 SMILE [NH3+]CCCC[C@H]([NH3+])C([O-])=N C6H16N3O 1 Marvin 26.1 7 2026-09-22 +C01930 InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H2,9,10)/p+1/t5-/m0/s1 C6H16N3O 1 Marvin 26.1 7 2026-09-22 +C01930 InChIKey HKXLAGBDJVHRQG-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C01933 SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C01933 InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C01933 InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C01934 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01934 InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C01934 InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-22 +C01936 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C36H62O31 0 Marvin 26.1 7 2026-09-22 +C01936 InChI InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32-,33-,34-,35-,36-/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-22 +C01936 InChIKey OCIBBXPLUVYKCH-LIGGPISVSA-N Marvin 26.1 7 2026-09-22 +C01937 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-22 +C01937 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-22 +C01937 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +C01938 SMILE Oc1ccc(O)c2C(=O)CCC(=O)c12 C10H8O4 0 Marvin 26.1 7 2026-09-22 +C01938 InChI InChI=1S/C10H8O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-2,11-12H,3-4H2 C10H8O4 0 Marvin 26.1 7 2026-09-22 +C01938 InChIKey HQFIIOPDBQMRIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01941 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +C01941 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18-/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 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InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C01943 InChIKey MMNYKQIDRZNIKT-VSADUBDNSA-N Marvin 26.1 7 2026-09-22 +C01944 SMILE CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01944 InChI InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C01944 InChIKey KQMZYOXOBSXMII-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C01945 SMILE C[C@@H](C[C@H](O)[C@H]1O[C@@H]2CC[C@@]3(CC[C@@H](O3)\C=C\[C@@H](C)[C@@H]3CC(C)=C[C@@]4(O[C@H](CC(C)(O)C([O-])=O)CC[C@H]4O)O3)OC2[C@H](O)C1=C)C1O[C@@]2(CCCCO2)CC[C@H]1C C44H67O13 -1 Marvin 26.1 7 2026-09-22 +C01945 InChI InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/p-1/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37?,38+,39?,41-,42+,43-,44-/m1/s1 C44H67O13 -1 Marvin 26.1 7 2026-09-22 +C01945 InChIKey QNDVLZJODHBUFM-AAWJMCDUSA-M Marvin 26.1 7 2026-09-22 +C01946 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-22 +C01946 InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-22 +C01946 InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-22 +C01948 SMILE CCCCCCCCCCCCCCC=O C15H30O 0 Marvin 26.1 7 2026-09-22 +C01948 InChI InChI=1S/C15H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h15H,2-14H2,1H3 C15H30O 0 Marvin 26.1 7 2026-09-22 +C01948 InChIKey XGQJZNCFDLXSIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01949 SMILE CCCC(C)=O C5H10O 0 Marvin 26.1 7 2026-09-22 +C01949 InChI InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +C01949 InChIKey XNLICIUVMPYHGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01950 SMILE [O-]C(=N)c1ccccn1 C6H5N2O -1 Marvin 26.1 7 2026-09-22 +C01950 InChI InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)/p-1 C6H5N2O -1 Marvin 26.1 7 2026-09-22 +C01950 InChIKey IBBMAWULFFBRKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01951 SMILE CC(C)=C1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-22 +C01951 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C01951 InChIKey HKZQJZIFODOLFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01953 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-22 +C01953 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +C01953 InChIKey ORNBQBCIOKFOEO-QGVNFLHTSA-N Marvin 26.1 7 2026-09-22 +C01956 SMILE OC(=N)c1cnccn1 C5H5N3O 0 Marvin 26.1 7 2026-09-22 +C01956 InChI InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C5H5N3O 0 Marvin 26.1 7 2026-09-22 +C01956 InChIKey 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C[NH+](C)[C@@H](COP([O-])(=O)OCCNC(N)=[NH2+])C([O-])=O C8H19N4O6P 0 Marvin 26.1 7 2026-09-22 +C01961 InChI InChI=1S/C8H19N4O6P/c1-12(2)6(7(13)14)5-18-19(15,16)17-4-3-11-8(9)10/h6H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H4,9,10,11)/t6-/m0/s1 C8H19N4O6P 0 Marvin 26.1 7 2026-09-22 +C01961 InChIKey FRAIHXIYAIPKII-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C01962 SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +C01962 InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +C01962 InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C01963 SMILE CC(=O)Oc1ccc(C)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C01963 InChI InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C01963 InChIKey CDJJKTLOZJAGIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01964 SMILE Cc1ccc(cc1)S(=O)(=O)c1ccc(CCl)cc1 C14H13ClO2S 0 Marvin 26.1 7 2026-09-22 +C01964 InChI InChI=1S/C14H13ClO2S/c1-11-2-6-13(7-3-11)18(16,17)14-8-4-12(10-15)5-9-14/h2-9H,10H2,1H3 C14H13ClO2S 0 Marvin 26.1 7 2026-09-22 +C01964 InChIKey SAIWYZORPMYQMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01965 SMILE COc1cc(CC2=CNC(=[NH2+])NC2=[NH2+])cc(OC)c1OC C14H20N4O3 2 Marvin 26.1 7 2026-09-22 +C01965 InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+2 C14H20N4O3 2 Marvin 26.1 7 2026-09-22 +C01965 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C01967 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C54H82O4 0 Marvin 26.1 7 2026-09-22 +C01967 InChI InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H82O4 0 Marvin 26.1 7 2026-09-22 +C01967 InChIKey UUGXJSBPSRROMU-WJNLUYJISA-N Marvin 26.1 7 2026-09-22 +C01968 SMILE CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H92 0 Marvin 26.1 7 2026-09-22 +C01968 InChI InChI=1S/C56H92/c1-14-25-47(4)28-16-29-49(6)32-18-33-51(8)36-20-37-53(10)40-22-41-55(12)44-24-45-56(13)43-23-42-54(11)39-21-38-52(9)35-19-34-50(7)31-17-30-48(5)27-15-26-46(2)3/h25-26,29-30,33-34,37-38,41-42,45H,14-24,27-28,31-32,35-36,39-40,43-44H2,1-13H3/b47-25+,48-30+,49-29+,50-34+,51-33+,52-38+,53-37+,54-42+,55-41+,56-45+ C56H92 0 Marvin 26.1 7 2026-09-22 +C01968 InChIKey VAJPCGVYTGDDAV-RPAYVJDFSA-N 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OC(C(C([O-])=O)C(=O)C([O-])=O)C([O-])=O C6H3O8 -3 Marvin 26.1 7 2026-09-22 +C01990 InChI InChI=1S/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/p-3 C6H3O8 -3 Marvin 26.1 7 2026-09-22 +C01990 InChIKey YILAUJBAPQXZGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C01991 SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C01991 InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C01991 InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C01993 SMILE O[C@@H]1[C@H](O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12)C=O C10H10N4O5 0 Marvin 26.1 7 2026-09-22 +C01993 InChI InChI=1S/C10H10N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h1-4,6-7,10,16-17H,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 C10H10N4O5 0 Marvin 26.1 7 2026-09-22 +C01993 InChIKey UXDAQDIRNNXQHZ-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +C01995 SMILE CC(C)=NO C3H7NO 0 Marvin 26.1 7 2026-09-22 +C01995 InChI InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-22 +C01995 InChIKey PXAJQJMDEXJWFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01996 SMILE CC(=O)OCC[N+](C)(C)C C7H16NO2 1 Marvin 26.1 7 2026-09-22 +C01996 InChI InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 C7H16NO2 1 Marvin 26.1 7 2026-09-22 +C01996 InChIKey OIPILFWXSMYKGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C01997 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3R2 0 Marvin 26.1 7 2026-09-22 +C01998 SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-22 +C01998 InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-22 +C01998 InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02000 SMILE [O-]S(=O)(=O)O[*] O4RS -1 Marvin 26.1 7 2026-09-22 +C02001 SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-22 +C02001 InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-22 +C02001 InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02003 SMILE Oc1cc([O-])c2cc(O)c([o+]c2c1)-c1cc([*])c(O)c([*])c1 C15H8O5R2 0 Marvin 26.1 7 2026-09-22 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CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-22 +C02008 InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-22 +C02008 InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-22 +C02009 SMILE c1nc2ccccc2[nH]1 C7H6N2 0 Marvin 26.1 7 2026-09-22 +C02009 InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) C7H6N2 0 Marvin 26.1 7 2026-09-22 +C02009 InChIKey HYZJCKYKOHLVJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02010 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +C02010 InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +C02010 InChIKey CXNPLSGKWMLZPZ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-22 +C02012 SMILE Oc1ccc(cc1O)C([*])C[NH2+][*] C8H10NO2R2 1 Marvin 26.1 7 2026-09-22 +C02013 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +C02013 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22+,23+,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +C02013 InChIKey LUEWUZLMQUOBSB-YQGOCCRESA-N Marvin 26.1 7 2026-09-22 +C02015 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)C(O)C([O-])=NCCC([O-])=NCCSSCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-22 +C02015 InChI InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-11/t21-,22-,27-,28-,29-,30-,31?,32?,39-,40-/m1/s1 C42H59N14O32P6S2 -11 Marvin 26.1 7 2026-09-22 +C02015 InChIKey YAISMNQCMHVVLO-DZZFYMDTSA-C Marvin 26.1 7 2026-09-22 +C02018 SMILE N#Cc1cnccn1 C5H3N3 0 Marvin 26.1 7 2026-09-22 +C02018 InChI InChI=1S/C5H3N3/c6-3-5-4-7-1-2-8-5/h1-2,4H C5H3N3 0 Marvin 26.1 7 2026-09-22 +C02018 InChIKey PMSVVUSIPKHUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02020 SMILE OC1CCCC1 C5H10O 0 Marvin 26.1 7 2026-09-22 +C02020 InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C5H10O 0 Marvin 26.1 7 2026-09-22 +C02020 InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02022 SMILE OC[C@@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-22 +C02022 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-22 +C02022 InChIKey UQPHVQVXLPRNCX-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C02023 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C02024 SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C02024 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C02024 InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-22 +C02026 SMILE [NH2+]=C1NCNC=C1 C4H8N3 1 Marvin 26.1 7 2026-09-22 +C02026 InChI InChI=1S/C4H7N3/c5-4-1-2-6-3-7-4/h1-2,6H,3H2,(H2,5,7)/p+1 C4H8N3 1 Marvin 26.1 7 2026-09-22 +C02026 InChIKey WKKCYLSCLQVWFD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02027 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]12COC(=O)C[C@@H]1OC(C)(C)[C@@H]2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-22 +C02027 InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1/t16-,18-,19-,23-,25+,26+/m0/s1 C26H31O8 -1 Marvin 26.1 7 2026-09-22 +C02027 InChIKey NLNLACOJSWLNHE-DYNITIQCSA-M Marvin 26.1 7 2026-09-22 +C02029 SMILE C[C@H](CO)CCNc1nc[nH]c2ncnc12 C10H15N5O 0 Marvin 26.1 7 2026-09-22 +C02029 InChI InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m0/s1 C10H15N5O 0 Marvin 26.1 7 2026-09-22 +C02029 InChIKey XXFACTAYGKKOQB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C02030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02030 InChI InChI=1S/C36H58N7O17P3S/c1-22(2)9-7-10-23(3)11-8-12-24(4)17-27(45)64-16-15-38-26(44)13-14-39-34(48)31(47)36(5,6)19-57-63(54,55)60-62(52,53)56-18-25-30(59-61(49,50)51)29(46)35(58-25)43-21-42-28-32(37)40-20-41-33(28)43/h9,11,17,20-21,25,29-31,35,46-47H,7-8,10,12-16,18-19H2,1-6H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/b23-11+,24-17+/t25-,29-,30-,31+,35-/m1/s1 C36H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02030 InChIKey JJFLTPJLELNRAZ-HKVUSDLYSA-I Marvin 26.1 7 2026-09-22 +C02033 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +C02033 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +C02033 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-22 +C02034 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H](C12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-22 +C02034 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14?,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-22 +C02034 InChIKey VNCQCPQAMDQEBY-YCXUMCKNSA-L Marvin 26.1 7 2026-09-22 +C02035 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C02035 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C02035 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-22 +C02037 SMILE [NH3+]CC([O-])=NCC([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C02037 InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C02037 InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02040 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-22 +C02040 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-22 +C02040 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02041 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02041 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02041 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +C02043 SMILE OC(Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +C02043 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +C02043 InChIKey XGILAAMKEQUXLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02045 SMILE OC[C@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-22 +C02045 InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 C4H8O4 0 Marvin 26.1 7 2026-09-22 +C02045 InChIKey UQPHVQVXLPRNCX-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C02046 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C02046 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C02046 InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-22 +C02048 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C02048 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C02048 InChIKey QIGJYVCQYDKYDW-LCOYTZNXSA-N Marvin 26.1 7 2026-09-22 +C02050 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02050 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02050 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-22 +C02051 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NORS2 0 Marvin 26.1 7 2026-09-22 +C02052 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +C02052 InChI InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +C02052 InChIKey LUEWUZLMQUOBSB-AYQJAVFRSA-N Marvin 26.1 7 2026-09-22 +C02055 SMILE [O-]C(=O)CNC([*])=O C3H3NO3R -1 Marvin 26.1 7 2026-09-22 +C02057 SMILE [NH3+]C(Cc1ccccc1)C([O-])=O C9H11NO2 0 Marvin 26.1 7 2026-09-22 +C02057 InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-22 +C02057 InChIKey COLNVLDHVKWLRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02058 SMILE OP([O-])(=O)N[*] H2NO3PR -1 Marvin 26.1 7 2026-09-22 +C02059 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-22 +C02059 InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O2 0 Marvin 26.1 7 2026-09-22 +C02059 InChIKey MBWXNTAXLNYFJB-LKUDQCMESA-N Marvin 26.1 7 2026-09-22 +C02060 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02060 InChI InChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02060 InChIKey NRJQGHHZMSOUEN-HZLKACBZSA-I Marvin 26.1 7 2026-09-22 +C02064 SMILE CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-22 +C02064 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/p-1/t18-,19-/m0/s1 C20H37O2 -1 Marvin 26.1 7 2026-09-22 +C02064 InChIKey WGJJROVFWIXTPA-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +C02065 SMILE C[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2R2 0 Marvin 26.1 7 2026-09-22 +C02066 SMILE C[NH+]1C2CCC1CC(O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C02066 InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C02066 InChIKey CYHOMWAPJJPNMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02067 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1cnc(O)nc1O C9H12N2O6 0 Marvin 26.1 7 2026-09-22 +C02067 InChI InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 C9H12N2O6 0 Marvin 26.1 7 2026-09-22 +C02067 InChIKey PTJWIQPHWPFNBW-GBNDHIKLSA-N Marvin 26.1 7 2026-09-22 +C02074 SMILE C\C=C1/[C@@H]2C[C@@H]3N([C@H]4C[C@]5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-22 +C02074 InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 C27H32N2O8 0 Marvin 26.1 7 2026-09-22 +C02074 InChIKey OSJPGOJPRNTSHP-ICYIRATMSA-N Marvin 26.1 7 2026-09-22 +C02075 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +C02076 SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-22 +C02076 InChI InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +C02076 InChIKey HAIWUXASLYEWLM-QTSLKERKSA-N Marvin 26.1 7 2026-09-22 +C02077 SMILE NNC([O-])=[NH2+] CH5N3O 0 Marvin 26.1 7 2026-09-22 +C02077 InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) CH5N3O 0 Marvin 26.1 7 2026-09-22 +C02077 InChIKey DUIOPKIIICUYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02078 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25N2O7 1 Marvin 26.1 7 2026-09-22 +C02078 InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 C14H25N2O7 1 Marvin 26.1 7 2026-09-22 +C02078 InChIKey UNFWWIHTNXNPBV-WXKVUWSESA-O Marvin 26.1 7 2026-09-22 +C02079 SMILE C[NH2+][C@@H]1CC2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +C02079 InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20?,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +C02079 InChIKey HKSZLNNOFSGOKW-ZGQXJOJZSA-N Marvin 26.1 7 2026-09-22 +C02080 SMILE [O-]C1=C2C(=O)OC(=O)C2=CC(=O)C([O-])=C1 C9H2O6 -2 Marvin 26.1 7 2026-09-22 +C02080 InChI InChI=1S/C9H4O6/c10-4-1-3-7(6(12)2-5(4)11)9(14)15-8(3)13/h1-2,12H,(H,10,11)/p-2 C9H2O6 -2 Marvin 26.1 7 2026-09-22 +C02080 InChIKey IECSWTFJOUGQFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02081 SMILE COC1=C(N)C(=O)c2nc(ccc2C1=O)-c1nc(C([O-])=O)c(C)c(c1N)-c1ccc(OC)c(OC)c1O C25H21N4O8 -1 Marvin 26.1 7 2026-09-22 +C02081 InChI InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34)/p-1 C25H21N4O8 -1 Marvin 26.1 7 2026-09-22 +C02081 InChIKey PVYJZLYGTZKPJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02083 SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +C02083 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-22 +C02083 InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02084 SMILE [O-]S(=O)(=O)SSS([O-])(=O)=O O6S4 -2 Marvin 26.1 7 2026-09-22 +C02084 InChI InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O6S4 -2 Marvin 26.1 7 2026-09-22 +C02084 InChIKey HPQYKCJIWQFJMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02085 SMILE OC[C@H]1O[C@@H](S[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O5RS 0 Marvin 26.1 7 2026-09-22 +C02086 SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-22 +C02086 InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-22 +C02086 InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02087 SMILE Cc1ccc(cc1)S(=O)(=O)N[C@H](CCl)CCCNC(N)=[NH2+] C13H22ClN4O2S 1 Marvin 26.1 7 2026-09-22 +C02087 InChI InChI=1S/C13H21ClN4O2S/c1-10-4-6-12(7-5-10)21(19,20)18-11(9-14)3-2-8-17-13(15)16/h4-7,11,18H,2-3,8-9H2,1H3,(H4,15,16,17)/p+1/t11-/m0/s1 C13H22ClN4O2S 1 Marvin 26.1 7 2026-09-22 +C02087 InChIKey KSANPNINIDIXQR-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C02088 SMILE 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Marvin 26.1 7 2026-09-22 +C02091 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +C02091 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +C02091 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-22 +C02094 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +C02094 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-22 +C02094 InChIKey OENHQHLEOONYIE-JLTXGRSLSA-N Marvin 26.1 7 2026-09-22 +C02095 SMILE C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02095 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02095 InChIKey SHZGCJCMOBCMKK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-22 +C02096 SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02096 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02096 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-22 +C02097 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C02097 InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C02097 InChIKey YSYKRGRSMLTJNL-OAOVJFGZSA-K Marvin 26.1 7 2026-09-22 +C02099 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C02099 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +C02099 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C02103 SMILE OC(=O)C([*])[*] C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +C02104 SMILE CC(O)(CCO)CC([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C02104 InChI InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C02104 InChIKey KJTLQQUUPVSXIM-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C02105 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C02105 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C02105 InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C02106 SMILE COc1cc2CC[NH+]3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C02106 InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C02106 InChIKey KNWVMRVOBAFFMH-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C02107 SMILE O[C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C02107 InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-22 +C02107 InChIKey FEWJPZIEWOKRBE-LWMBPPNESA-L Marvin 26.1 7 2026-09-22 +C02108 SMILE CC1(C)C2CCC1(C)OC(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C02108 InChI InChI=1S/C10H16O2/c1-9(2)7-4-5-10(9,3)12-8(11)6-7/h7H,4-6H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C02108 InChIKey AXRMSBLBSHJLGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02110 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +C02110 InChI 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InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/t16-,17-,18+/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-22 +C02117 InChIKey CQJGVSCAFSXDSB-KURKYZTESA-M Marvin 26.1 7 2026-09-22 +C02118 SMILE [O-]C(=O)C([*])C(=O)C([*])C([*])=O C5H2O4R3 -1 Marvin 26.1 7 2026-09-22 +C02119 SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4R -1 Marvin 26.1 7 2026-09-22 +C02122 SMILE CCCC(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C02122 InChI InChI=1S/C6H10O3/c1-2-3-5(7)4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C02122 InChIKey BDCLDNALSPBWPQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02123 SMILE CCCC([C@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C02123 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4?,5-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C02123 InChIKey LOLHYFQEDPGSHZ-AKGZTFGVSA-L Marvin 26.1 7 2026-09-22 +C02124 SMILE Oc1ccc(Cl)cc1 C6H5ClO 0 Marvin 26.1 7 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InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-22 +C02191 InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-22 +C02193 SMILE C\C(=N\O)C([O-])=O C3H4NO3 -1 Marvin 26.1 7 2026-09-22 +C02193 InChI InChI=1S/C3H5NO3/c1-2(4-7)3(5)6/h7H,1H3,(H,5,6)/p-1/b4-2- C3H4NO3 -1 Marvin 26.1 7 2026-09-22 +C02193 InChIKey MVGBKLTYYAYYGY-RQOWECAXSA-M Marvin 26.1 7 2026-09-22 +C02195 SMILE [O-]S(=O)(=O)OC1CCC2C(CCC3C4CCCC4CCC23)C1 C17H27O4S -1 Marvin 26.1 7 2026-09-22 +C02195 InChI InChI=1S/C17H28O4S/c18-22(19,20)21-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-17H,1-10H2,(H,18,19,20)/p-1 C17H27O4S -1 Marvin 26.1 7 2026-09-22 +C02195 InChIKey ULRQJNITUNNDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02196 SMILE [*]N([*])[*] NR3 0 Marvin 26.1 7 2026-09-22 +C02197 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C02197 InChI InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C02197 InChIKey BPEWUONYVDABNZ-DZBHQSCQSA-N Marvin 26.1 7 2026-09-22 +C02198 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H]2C[C@H](O2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C02198 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(22)23/h4,7,12-13,15-18,20-21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,20+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C02198 InChIKey DSNBHJFQCNUKMA-SCKDECHMSA-M Marvin 26.1 7 2026-09-22 +C02199 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C02199 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C02199 InChIKey DRDCJEIZVLVWNC-YUJZQKNVSA-K Marvin 26.1 7 2026-09-22 +C02200 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +C02200 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +C02200 InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-22 +C02201 SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-22 +C02201 InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-22 +C02201 InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02202 SMILE [O-]C(=N[C@@H](CN=[N])Cc1ccccc1)[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1 C25H27N4O 0 Marvin 26.1 7 2026-09-22 +C02202 InChI InChI=1S/C25H27N4O/c26-28-19-23(16-20-10-4-1-5-11-20)29-25(30)24(17-21-12-6-2-7-13-21)27-18-22-14-8-3-9-15-22/h1-15,23-24,27H,16-19H2,(H,29,30)/t23-,24+/m1/s1 C25H27N4O 0 Marvin 26.1 7 2026-09-22 +C02202 InChIKey CZJUSSHSHCOVLO-RPWUZVMVSA-N Marvin 26.1 7 2026-09-22 +C02203 SMILE CC(C)C[C@@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])OCc1ccccc1)C([O-])=NO C23H26N3O6 -3 Marvin 26.1 7 2026-09-22 +C02203 InChI InChI=1S/C23H29N3O6/c1-15(2)12-19(22(29)26-31)24-21(28)20(13-16-8-10-18(27)11-9-16)25-23(30)32-14-17-6-4-3-5-7-17/h3-11,15,19-20,27,31H,12-14H2,1-2H3,(H,24,28)(H,25,30)(H,26,29)/p-3/t19-,20+/m1/s1 C23H26N3O6 -3 Marvin 26.1 7 2026-09-22 +C02203 InChIKey YBHTVSIBHATTHP-UXHICEINSA-K Marvin 26.1 7 2026-09-22 +C02204 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02204 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02204 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-22 +C02205 SMILE O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02205 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02205 InChIKey SRBFZHDQGSBBOR-LECHCGJUSA-N Marvin 26.1 7 2026-09-22 +C02206 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(C)=C3[C@H]2OC1=O C15H18O3 0 Marvin 26.1 7 2026-09-22 +C02206 InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-22 +C02206 InChIKey XJHDMGJURBVLLE-BOCCBSBMSA-N Marvin 26.1 7 2026-09-22 +C02207 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +C02207 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +C02207 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C02209 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C02209 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C02209 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-22 +C02213 SMILE CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C02213 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C02213 InChIKey MDFQXBNVOAKNAY-BBBLOLIVSA-N Marvin 26.1 7 2026-09-22 +C02214 SMILE [O-]C(=O)C\C=C\C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C02214 InChI InChI=1S/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/p-2/b2-1+ C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C02214 InChIKey XVOUMQNXTGKGMA-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C02216 SMILE CN1C=Nc2[nH]cnc2C1=[NH2+] C6H8N5 1 Marvin 26.1 7 2026-09-22 +C02216 InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3,7H,1H3,(H,8,9)/p+1 C6H8N5 1 Marvin 26.1 7 2026-09-22 +C02216 InChIKey SATCOUWSAZBIJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02217 SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C02217 InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C02217 InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02218 SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-22 +C02218 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-22 +C02218 InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02220 SMILE [NH3+]\C(=C\C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +C02220 InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1-,4-2+ C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +C02220 InChIKey ZRHONLCTYUYMIQ-HSFFGMMNSA-M Marvin 26.1 7 2026-09-22 +C02221 SMILE N#Cc1ccccn1 C6H4N2 0 Marvin 26.1 7 2026-09-22 +C02221 InChI InChI=1S/C6H4N2/c7-5-6-3-1-2-4-8-6/h1-4H C6H4N2 0 Marvin 26.1 7 2026-09-22 +C02221 InChIKey FFNVQNRYTPFDDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02222 SMILE [O-]C(=O)CC(=O)\C=C/C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +C02222 InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-22 +C02222 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +C02223 SMILE CCC(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-22 +C02223 InChI InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +C02223 InChIKey BYGQBDHUGHBGMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02224 SMILE CC(O)C[N+](C)(C)C C6H16NO 1 Marvin 26.1 7 2026-09-22 +C02224 InChI InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-22 +C02224 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02225 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C02225 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C02225 InChIKey YNOXCRMFGMSKIJ-WVBDSBKLSA-K Marvin 26.1 7 2026-09-22 +C02226 SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C02226 InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-22 +C02226 InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +C02227 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-22 +C02227 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-22 +C02227 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02230 SMILE CN1c2[nH]cnc2C([O-])=NC1=[NH2+] C6H7N5O 0 Marvin 26.1 7 2026-09-22 +C02230 InChI InChI=1S/C6H7N5O/c1-11-4-3(8-2-9-4)5(12)10-6(11)7/h2H,1H3,(H,8,9)(H2,7,10,12) C6H7N5O 0 Marvin 26.1 7 2026-09-22 +C02230 InChIKey XHBSBNYEHDQRCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02231 SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +C02231 InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +C02231 InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +C02232 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C02232 InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C02232 InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +C02233 SMILE CCC(=O)CC([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-22 +C02233 InChI InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-22 +C02233 InChIKey FHSUFDYFOHSYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02234 SMILE N#Cc1ccncc1 C6H4N2 0 Marvin 26.1 7 2026-09-22 +C02234 InChI InChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H C6H4N2 0 Marvin 26.1 7 2026-09-22 +C02234 InChIKey GPHQHTOMRSGBNZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02235 SMILE Oc1ccc(cc1O)[N+]([O-])=O C6H5NO4 0 Marvin 26.1 7 2026-09-22 +C02235 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InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02249 InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-22 +C02252 SMILE O[NH2+][*] H3NOR 1 Marvin 26.1 7 2026-09-22 +C02253 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-22 +C02253 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-22 +C02253 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02255 SMILE 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InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9+/m0/s1 C11H17N4O4 1 Marvin 26.1 7 2026-09-22 +C02267 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-O Marvin 26.1 7 2026-09-22 +C02269 SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +C02271 SMILE ClCCl CH2Cl2 0 Marvin 26.1 7 2026-09-22 +C02271 InChI InChI=1S/CH2Cl2/c2-1-3/h1H2 CH2Cl2 0 Marvin 26.1 7 2026-09-22 +C02271 InChIKey YMWUJEATGCHHMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02272 SMILE CCSCC C4H10S 0 Marvin 26.1 7 2026-09-22 +C02272 InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C4H10S 0 Marvin 26.1 7 2026-09-22 +C02272 InChIKey LJSQFQKUNVCTIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02273 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-22 +C02273 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11?,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-22 +C02273 InChIKey IGSYEZFZPOZFNC-LKIWRGPLSA-L Marvin 26.1 7 2026-09-22 +C02274 SMILE O=C1CCc2ccccc2O1 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C02274 InChI InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C02274 InChIKey VMUXSMXIQBNMGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02277 SMILE CCCCCCCCCCCCO C12H26O 0 Marvin 26.1 7 2026-09-22 +C02277 InChI InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3 C12H26O 0 Marvin 26.1 7 2026-09-22 +C02277 InChIKey LQZZUXJYWNFBMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02278 SMILE CCCCCCCCCCCC=O C12H24O 0 Marvin 26.1 7 2026-09-22 +C02278 InChI InChI=1S/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3 C12H24O 0 Marvin 26.1 7 2026-09-22 +C02278 InChIKey HFJRKMMYBMWEAD-UHFFFAOYSA-N Marvin 26.1 7 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InChIKey ROBFUDYVXSDBQM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02289 SMILE CC(=C)[C@@H]1CCC(C)=CC1=O C10H14O 0 Marvin 26.1 7 2026-09-22 +C02289 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C02289 InChIKey SEZLYIWMVRUIKT-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +C02290 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +C02290 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +C02290 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +C02291 SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C02291 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C02291 InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +C02293 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/OC=O C15H24O2 0 Marvin 26.1 7 2026-09-22 +C02293 InChI InChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+ C15H24O2 0 Marvin 26.1 7 2026-09-22 +C02293 InChIKey MJURCEOLOMHLAX-ZRDIBKRKSA-N Marvin 26.1 7 2026-09-22 +C02294 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-22 +C02294 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-22 +C02294 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02295 SMILE CC(C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +C02295 InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +C02295 InChIKey IZFHMLDRUVYBGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02298 SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +C02298 InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +C02298 InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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2026-09-22 +C02323 InChIKey CQRYARSYNCAZFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02324 SMILE [*][NH2+][*] H2NR2 1 Marvin 26.1 7 2026-09-22 +C02325 SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +C02325 InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-22 +C02325 InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +C02327 SMILE OC[C@H]1O[C@@H](S[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5RS 0 Marvin 26.1 7 2026-09-22 +C02328 SMILE [Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NNaO3 0 Marvin 26.1 7 2026-09-22 +C02328 InChI InChI=1S/C15H15NO3.Na/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;/h3-8H,9H2,1-2H3,(H,17,18);/q;+1/p-1 C15H14NNaO3 0 Marvin 26.1 7 2026-09-22 +C02328 InChIKey QGUALMNFRILWRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02330 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +C02330 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +C02330 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-22 +C02331 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=C C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02331 InChI InChI=1S/C25H40N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h4,12-14,18-20,24,35-36H,1,5-11H2,2-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02331 InChIKey UATIGEHITDTAGF-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +C02332 SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +C02333 SMILE CC(O)C(=O)C1=[NH+]c2c([O-])nc(O)nc2N[CH-]1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-22 +C02333 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,14H,1H3,(H3,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-22 +C02333 InChIKey CXEKKSMCHKIOMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02334 SMILE CC1=CC(=O)Oc2cc(N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])OCc3ccccc3)ccc12 C30H39N9O6 0 Marvin 26.1 7 2026-09-22 +C02334 InChI InChI=1S/C30H39N9O6/c1-18-15-25(40)45-24-16-20(11-12-21(18)24)37-22(9-5-13-35-28(31)32)26(41)39-27(42)23(10-6-14-36-29(33)34)38-30(43)44-17-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22-23,37H,5-6,9-10,13-14,17H2,1H3,(H,38,43)(H4,31,32,35)(H4,33,34,36)(H,39,41,42)/t22-,23-/m0/s1 C30H39N9O6 0 Marvin 26.1 7 2026-09-22 +C02334 InChIKey MPTXQKPPFWMRPT-GOTSBHOMSA-N Marvin 26.1 7 2026-09-22 +C02335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC[NH3+] C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C02335 InChI InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t13-,17-,18-,19+,23-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C02335 InChIKey RUWSXZUPLIXLGD-IEXPHMLFSA-J Marvin 26.1 7 2026-09-22 +C02336 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C02336 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C02336 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-22 +C02337 SMILE O[C@@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +C02338 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02338 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02338 InChIKey SHZGCJCMOBCMKK-YJRYQGEOSA-N Marvin 26.1 7 2026-09-22 +C02341 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-22 +C02341 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-22 +C02341 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-22 +C02343 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C02343 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C02343 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-22 +C02344 SMILE CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-22 +C02344 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +C02344 InChIKey IAIHUHQCLTYTSF-MRTMQBJTSA-N Marvin 26.1 7 2026-09-22 +C02345 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +C02345 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +C02345 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-22 +C02348 SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +C02348 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +C02348 InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-22 +C02350 SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +C02350 InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +C02350 InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-22 +C02351 SMILE O=C1C=CC=CC1=O C6H4O2 0 Marvin 26.1 7 2026-09-22 +C02351 InChI InChI=1S/C6H4O2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-22 +C02351 InChIKey WOAHJDHKFWSLKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02353 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +C02353 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +C02353 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +C02354 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +C02354 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +C02354 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +C02355 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC([O-])=NC1=O C9H9N2O8P -2 Marvin 26.1 7 2026-09-22 +C02355 InChI InChI=1S/C9H11N2O8P/c12-3-4-6-7(19-20(15,16)18-6)8(17-4)11-2-1-5(13)10-9(11)14/h1-2,4,6-8,12H,3H2,(H,15,16)(H,10,13,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H9N2O8P -2 Marvin 26.1 7 2026-09-22 +C02355 InChIKey HWDMHJDYMFRXOX-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +C02356 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C02356 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C02356 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C02357 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C02357 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C02357 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02359 SMILE [O-]C(=O)c1ccccc1F C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02359 InChI InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02359 InChIKey NSTREUWFTAOOKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02360 SMILE OC(CCCC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +C02360 InChI InChI=1S/C6H10O5/c7-4(6(10)11)2-1-3-5(8)9/h4,7H,1-3H2,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-22 +C02360 InChIKey OTTXIFWBPRRYOG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02362 SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +C02362 InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +C02362 InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02363 SMILE CCOc1cccc(c1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C02363 InChI InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C02363 InChIKey DTFQMPQJMDEWKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02364 SMILE [O-]C(=O)c1cccc(F)c1 C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02364 InChI InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02364 InChIKey MXNBDFWNYRNIBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02366 SMILE CC1C([O-])=[NH+]c2ccccc12 C9H9NO 0 Marvin 26.1 7 2026-09-22 +C02366 InChI InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C9H9NO 0 Marvin 26.1 7 2026-09-22 +C02366 InChIKey BBZCPUCZKLTAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02367 SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-22 +C02367 InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-22 +C02367 InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02370 SMILE [O-]C(=O)c1ccc(Cl)cc1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C02370 InChI InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C02370 InChIKey XRHGYUZYPHTUJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02371 SMILE [O-]C(=O)c1ccc(F)cc1 C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02371 InChI InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4FO2 -1 Marvin 26.1 7 2026-09-22 +C02371 InChIKey BBYDXOIZLAWGSL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02372 SMILE Nc1ccc(O)cc1 C6H7NO 0 Marvin 26.1 7 2026-09-22 +C02372 InChI InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-22 +C02372 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02373 SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-22 +C02373 InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-22 +C02373 InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02375 SMILE Oc1ccc(Cl)cc1O C6H5ClO2 0 Marvin 26.1 7 2026-09-22 +C02375 InChI InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-22 +C02375 InChIKey WWOBYPKUYODHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02376 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-22 +C02376 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-22 +C02376 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02378 SMILE [NH3+]CCCCCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C02378 InChI InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C02378 InChIKey SLXKOJJOQWFEFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02379 SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +C02379 InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +C02379 InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C02380 SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-22 +C02380 InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-22 +C02380 InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02381 SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-22 +C02381 InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-22 +C02381 InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +C02385 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +C02385 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1 C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +C02385 InChIKey ODKSFYDXXFIFQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02389 SMILE O[C]1C=CC(=O)C=C1 C6H5O2 0 Marvin 26.1 7 2026-09-22 +C02389 InChI InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-22 +C02389 InChIKey XLHUBROMZOAQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02390 SMILE C\[N+]([O-])=N\CO C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +C02390 InChI InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3/b4-3- C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +C02390 InChIKey BJNBRIBHKLJMAG-ARJAWSKDSA-N Marvin 26.1 7 2026-09-22 +C02391 SMILE [*]OC([*])=O CO2R2 0 Marvin 26.1 7 2026-09-22 +C02394 SMILE OC\C=C\c1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-22 +C02394 InChI InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ C9H10O 0 Marvin 26.1 7 2026-09-22 +C02394 InChIKey OOCCDEMITAIZTP-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +C02395 SMILE O=C1CCCC=C1 C6H8O 0 Marvin 26.1 7 2026-09-22 +C02395 InChI InChI=1S/C6H8O/c7-6-4-2-1-3-5-6/h2,4H,1,3,5H2 C6H8O 0 Marvin 26.1 7 2026-09-22 +C02395 InChIKey FWFSEYBSWVRWGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02399 SMILE O[C@@H]1CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]1O C9H14N2O7R2 0 Marvin 26.1 7 2026-09-22 +C02400 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-22 +C02400 InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-22 +C02400 InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-22 +C02401 SMILE [*]N([*])c1ccccc1 C6H5NR2 0 Marvin 26.1 7 2026-09-22 +C02403 SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +C02405 SMILE [O-]P([O-])(=O)OC=O CHO5P -2 Marvin 26.1 7 2026-09-22 +C02405 InChI 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InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02451 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-22 +C02452 SMILE CC(=C)[C@H]1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C02452 InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C02452 InChIKey NDTYTMIUWGWIMO-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +C02453 SMILE CC12CCCC1C1CCc3cc(O)ccc3C1CC2 C18H24O 0 Marvin 26.1 7 2026-09-22 +C02453 InChI InChI=1S/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3 C18H24O 0 Marvin 26.1 7 2026-09-22 +C02453 InChIKey HJKVPZJVBHWFCQ-UHFFFAOYSA-N 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InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +C02465 InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C02466 SMILE [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1 O9P3 -3 Marvin 26.1 7 2026-09-22 +C02466 InChI InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6)/p-3 O9P3 -3 Marvin 26.1 7 2026-09-22 +C02466 InChIKey AZSFNUJOCKMOGB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C02467 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +C02467 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +C02467 InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-22 +C02469 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +C02469 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +C02469 InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-22 +C02470 SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +C02470 InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +C02470 InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02472 SMILE C[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C02473 SMILE O[C@@H]1CO[C@H](O[*])[C@@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +C02475 SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C02476 SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02476 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02476 InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-22 +C02477 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +C02477 InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +C02477 InChIKey GVJHHUAWPYXKBD-IEOSBIPESA-N Marvin 26.1 7 2026-09-22 +C02478 SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C02479 SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02479 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02479 InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +C02480 SMILE [O-]C(=O)\C=C/C=C\C([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-22 +C02480 InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C6H4O4 -2 Marvin 26.1 7 2026-09-22 +C02480 InChIKey TXXHDPDFNKHHGW-CCAGOZQPSA-L Marvin 26.1 7 2026-09-22 +C02483 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +C02483 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +C02483 InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 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InChI=1S/C20H22O7/c1-20(2,26)6-5-12-15(23)8-16(24)17-18(25)13(9-27-19(12)17)11-4-3-10(21)7-14(11)22/h3-4,7-8,13,21-24,26H,5-6,9H2,1-2H3 C20H22O7 0 Marvin 26.1 7 2026-09-22 +C02549 InChIKey QISUKJAAXYVLMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02555 SMILE Oc1ccc(cc1)-c1cn2c(OS([O-])(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-22 +C02555 InChI InChI=1S/C26H21N3O5S/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)34-35(31,32)33)16-19-9-5-2-6-10-19/h1-14,17,30H,15-16H2,(H,31,32,33)/p-1 C26H20N3O5S -1 Marvin 26.1 7 2026-09-22 +C02555 InChIKey FWTNBXHOBWPZGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02557 SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C02557 InChI 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Marvin 26.1 7 2026-09-22 +C02564 InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-22 +C02565 SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02565 InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02565 InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02567 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-22 +C02567 InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-22 +C02567 InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C02569 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C02569 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C02569 InChIKey GVVPGTZRZFNKDS-YFHOEESVSA-K Marvin 26.1 7 2026-09-22 +C02571 SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-22 +C02571 InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-22 +C02571 InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +C02572 SMILE COc1cc(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C([O-])=O)ccc1O C17H19O9 -1 Marvin 26.1 7 2026-09-22 +C02572 InChI InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/p-1/b5-3+/t11-,13-,15-,17+/m1/s1 C17H19O9 -1 Marvin 26.1 7 2026-09-22 +C02572 InChIKey RAGZUCNPTLULOL-KJJWLSQTSA-M Marvin 26.1 7 2026-09-22 +C02574 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +C02574 InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +C02574 InChIKey KFNFRHMHJQINPB-GHXCTMGLSA-K Marvin 26.1 7 2026-09-22 +C02575 SMILE [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl5O -1 Marvin 26.1 7 2026-09-22 +C02575 InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1 C6Cl5O -1 Marvin 26.1 7 2026-09-22 +C02575 InChIKey IZUPBVBPLAPZRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02576 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C02576 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C02576 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02577 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)COc1ccccc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C02577 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-58-20(38)13-49-17-6-4-3-5-7-17)14-51-57(47,48)54-56(45,46)50-12-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C02577 InChIKey SBPBPUFWNOBPMN-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C02578 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-22 +C02578 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9+,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-22 +C02578 InChIKey NEZJDVYDSZTRFS-YBXAARCKSA-N Marvin 26.1 7 2026-09-22 +C02581 SMILE CCC(O)=NCCCCNC(N)=[NH2+] C8H19N4O 1 Marvin 26.1 7 2026-09-22 +C02581 InChI InChI=1S/C8H18N4O/c1-2-7(13)11-5-3-4-6-12-8(9)10/h2-6H2,1H3,(H,11,13)(H4,9,10,12)/p+1 C8H19N4O 1 Marvin 26.1 7 2026-09-22 +C02581 InChIKey WVTOFVPEEGNUHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02582 SMILE [*]NC(=O)[C@H]1CSSC[C@@H](NC([*])=O)C(=O)N1 C7H9N3O3R2S2 0 Marvin 26.1 7 2026-09-22 +C02583 SMILE NC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H9N3O3R2 0 Marvin 26.1 7 2026-09-22 +C02587 SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-22 +C02587 InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-22 +C02587 InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02588 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-22 +C02588 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-22 +C02588 InChIKey VYGQUTWHTHXGQB-FFHKNEKCSA-N Marvin 26.1 7 2026-09-22 +C02589 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7RS -1 Marvin 26.1 7 2026-09-22 +C02590 SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-22 +C02590 InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-22 +C02590 InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02591 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C02591 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C02591 InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-22 +C02592 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO5S -2 Marvin 26.1 7 2026-09-22 +C02592 InChI InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 C26H43NO5S -2 Marvin 26.1 7 2026-09-22 +C02592 InChIKey QBYUNVOYXHFVKC-GBURMNQMSA-L Marvin 26.1 7 2026-09-22 +C02593 SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02593 InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02593 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +C02595 SMILE [O-]C(=O)Cc1cccs1 C6H5O2S -1 Marvin 26.1 7 2026-09-22 +C02595 InChI InChI=1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)/p-1 C6H5O2S -1 Marvin 26.1 7 2026-09-22 +C02595 InChIKey SMJRBWINMFUUDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02596 SMILE Cc1ccccc1CC#N C9H9N 0 Marvin 26.1 7 2026-09-22 +C02596 InChI InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3 C9H9N 0 Marvin 26.1 7 2026-09-22 +C02596 InChIKey WMGVPDQNPUQRND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02601 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C02603 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C02604 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02604 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C02604 InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-22 +C02605 SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C02611 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C02611 InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C02611 InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-22 +C02612 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C02612 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C02612 InChIKey XFTRTWQBIOMVPK-RXMQYKEDSA-L Marvin 26.1 7 2026-09-22 +C02614 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C02614 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C02614 InChIKey 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2026-09-22 +C02706 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C02707 SMILE C[C@@H](O)[C@H](NC([*])=O)C(=O)N[*] C5H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +C02709 SMILE CC(=O)ONc1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C02709 InChI InChI=1S/C8H9NO2/c1-7(10)11-9-8-5-3-2-4-6-8/h2-6,9H,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C02709 InChIKey BJKZXRGDVGYJTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02710 SMILE CC(C)C[C@H](N=C(C)O)C([O-])=O C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +C02710 InChI InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C8H14NO3 -1 Marvin 26.1 7 2026-09-22 +C02710 InChIKey WXNXCEHXYPACJF-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C02711 SMILE CC([O-])=NC1C(O)OC(CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C02711 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C02711 InChIKey OVRNDRQMDRJTHS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02712 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +C02712 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +C02712 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C02713 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H17NO8 -2 Marvin 26.1 7 2026-09-22 +C02713 InChI InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/p-2/t4-,6-,7-,8-,9-,11?/m1/s1 C11H17NO8 -2 Marvin 26.1 7 2026-09-22 +C02713 InChIKey MNLRQHMNZILYPY-MKFCKLDKSA-L Marvin 26.1 7 2026-09-22 +C02714 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-22 +C02714 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-22 +C02714 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02715 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5R -2 Marvin 26.1 7 2026-09-22 +C02716 SMILE NC(=O)CC[C@H](NC([*])=O)C([O-])=O C6H8N2O4R -1 Marvin 26.1 7 2026-09-22 +C02717 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)ccc1O C18H18NO4 -1 Marvin 26.1 7 2026-09-22 +C02717 InChI InChI=1S/C18H19NO4/c1-23-17-12-14(4-8-16(17)21)5-9-18(22)19-11-10-13-2-6-15(20)7-3-13/h2-9,12,20-21H,10-11H2,1H3,(H,19,22)/p-1/b9-5+ C18H18NO4 -1 Marvin 26.1 7 2026-09-22 +C02717 InChIKey NPNNKDMSXVRADT-WEVVVXLNSA-M Marvin 26.1 7 2026-09-22 +C02718 SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +C02718 InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +C02718 InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02720 SMILE ONc1ccccc1 C6H7NO 0 Marvin 26.1 7 2026-09-22 +C02720 InChI InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H C6H7NO 0 Marvin 26.1 7 2026-09-22 +C02720 InChIKey CKRZKMFTZCFYGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02721 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C02721 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C02721 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C02722 SMILE CCCCCC([O-])=[NH+]C C7H15NO 0 Marvin 26.1 7 2026-09-22 +C02722 InChI InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C7H15NO 0 Marvin 26.1 7 2026-09-22 +C02722 InChIKey RSPBQSYWXAROOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02723 SMILE C[NH2+]CCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-22 +C02723 InChI InChI=1S/C5H14N2/c1-7-5-3-2-4-6/h7H,2-6H2,1H3/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-22 +C02723 InChIKey RMIVMBYMDISYFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C02724 SMILE C[n+]1ccccc1 C6H8N 1 Marvin 26.1 7 2026-09-22 +C02724 InChI InChI=1S/C6H8N/c1-7-5-3-2-4-6-7/h2-6H,1H3/q+1 C6H8N 1 Marvin 26.1 7 2026-09-22 +C02724 InChIKey PQBAWAQIRZIWIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02725 SMILE CC([O-])=NC1CC([NH3+])C(O)C(O[C@@H]2O[C@H](CO)[C@@H](OC3OC(C[NH3+])C(O)C(O)C3[NH3+])[C@H]2O)C1OC1OC(C[NH3+])C(O)C(O)C1[NH3+] C25H52N6O14 4 Marvin 26.1 7 2026-09-22 +C02725 InChI InChI=1S/C25H48N6O14/c1-6(33)31-8-2-7(28)14(34)22(20(8)43-23-12(29)17(37)15(35)9(3-26)40-23)45-25-19(39)21(11(5-32)42-25)44-24-13(30)18(38)16(36)10(4-27)41-24/h7-25,32,34-39H,2-5,26-30H2,1H3,(H,31,33)/p+4/t7?,8?,9?,10?,11-,12?,13?,14?,15?,16?,17?,18?,19-,20?,21-,22?,23?,24?,25+/m1/s1 C25H52N6O14 4 Marvin 26.1 7 2026-09-22 +C02725 InChIKey GDIGCFFRSPUIEB-ASFNGMDNSA-R Marvin 26.1 7 2026-09-22 +C02726 SMILE [NH3+]CCCCNC(=[NH2+])NP([O-])([O-])=O C5H15N4O3P 0 Marvin 26.1 7 2026-09-22 +C02726 InChI InChI=1S/C5H15N4O3P/c6-3-1-2-4-8-5(7)9-13(10,11)12/h1-4,6H2,(H5,7,8,9,10,11,12) C5H15N4O3P 0 Marvin 26.1 7 2026-09-22 +C02726 InChIKey XRIJEUUBWMQQRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02727 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +C02727 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +C02727 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C02728 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +C02728 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +C02728 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +C02730 SMILE [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-22 +C02730 InChI InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-22 +C02730 InChIKey YIVWQNVQRXFZJB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02732 SMILE [*]NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC([*])=O C12H11N3O2R2 0 Marvin 26.1 7 2026-09-22 +C02734 SMILE [O-]P([O-])(=O)Oc1ccccc1 C6H5O4P -2 Marvin 26.1 7 2026-09-22 +C02734 InChI InChI=1S/C6H7O4P/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2 C6H5O4P -2 Marvin 26.1 7 2026-09-22 +C02734 InChIKey CMPQUABWPXYYSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02735 SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +C02735 InChI InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +C02735 InChIKey ULSIYEODSMZIPX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02736 SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8PR3 -1 Marvin 26.1 7 2026-09-22 +C02737 SMILE [NH3+][C@@H](COP([O-])(=O)OCC(COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10PR2 -1 Marvin 26.1 7 2026-09-22 +C02739 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-22 +C02739 InChI InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-22 +C02739 InChIKey RKNHJBVBFHDXGR-KEOHHSTQSA-I Marvin 26.1 7 2026-09-22 +C02740 SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +C02740 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +C02740 InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +C02741 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-22 +C02741 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-22 +C02741 InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-22 +C02743 SMILE SC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2R2S 0 Marvin 26.1 7 2026-09-22 +C02744 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +C02744 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +C02744 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-22 +C02747 SMILE CC(=O)[C-]1C(O)=CC2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O C18H17O7 -1 Marvin 26.1 7 2026-09-22 +C02747 InChI InChI=1S/C18H17O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,10,21-23H,1-4H3/q-1 C18H17O7 -1 Marvin 26.1 7 2026-09-22 +C02747 InChIKey RDOKFZWPYOWSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02749 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +C02750 SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-22 +C02750 InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-22 +C02750 InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +C02752 SMILE CC1=CC(O)=CC(=O)O1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C02752 InChI InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C02752 InChIKey NSYSSMYQPLSPOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02753 SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +C02753 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +C02753 InChIKey CUOKHACJLGPRHD-FLRLBIABSA-N Marvin 26.1 7 2026-09-22 +C02757 SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C02759 SMILE CC12OC1C[C@@H]1C[C@H]2C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-22 +C02759 InChI InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C02759 InChIKey NQFUSWIGRKFAHK-KEMUHUQJSA-N Marvin 26.1 7 2026-09-22 +C02761 SMILE O[C@H]1CO[C@H](O[*])[C@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +C02763 SMILE O\C(=C/c1ccccc1)C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C02763 InChI InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/b8-6- C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C02763 InChIKey DEDGUGJNLNLJSR-VURMDHGXSA-M Marvin 26.1 7 2026-09-22 +C02765 SMILE C[NH2+][C@@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C02765 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C02765 InChIKey KWGRBVOPPLSCSI-WCBMZHEXSA-O Marvin 26.1 7 2026-09-22 +C02766 SMILE OC(NC([O-])=[NH2+])C([O-])=O C3H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C02766 InChI InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/p-1 C3H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C02766 InChIKey NWZYYCVIOKVTII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02771 SMILE C[C@H]1[C@@H]2CC[C@@]3(C)CCC(=O)C(C)=C3[C@H]2OC1=O C15H20O3 0 Marvin 26.1 7 2026-09-22 +C02771 InChI InChI=1S/C15H20O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10-,13-,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C02771 InChIKey TYHGCPJCCQBRMP-BOCCBSBMSA-N Marvin 26.1 7 2026-09-22 +C02773 SMILE OC[C@H](O)CO[*] C3H7O3R 0 Marvin 26.1 7 2026-09-22 +C02774 SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +C02774 InChI InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +C02774 InChIKey YJCJVMMDTBEITC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02775 SMILE Oc1[nH]c2ccccc2c1O C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C02775 InChI InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,9-11H C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C02775 InChIKey PGNRLPTYNKQQDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02777 SMILE [O-]C1=NCC([O-])=[NH+]C1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02777 InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02777 InChIKey BXRNXXXXHLBUKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02778 SMILE CC([O-])=[NH+]c1ccc-2c(Cc3ccccc-23)c1 C15H13NO 0 Marvin 26.1 7 2026-09-22 +C02778 InChI InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C15H13NO 0 Marvin 26.1 7 2026-09-22 +C02778 InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02779 SMILE OC[C@H]1O[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C02779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,6-9,11H,1H2/t2-,3-,4+,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +C02779 InChIKey FYWIDDXZIOQEQU-KAQMDTKVSA-N Marvin 26.1 7 2026-09-22 +C02780 SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +C02780 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +C02780 InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +C02781 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02781 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C02781 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +C02782 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C02782 InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +C02782 InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-22 +C02783 SMILE O[C@@H]1C[C@@H](O)[C@@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +C02783 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +C02783 InChIKey ZVQAVWAHRUNNPG-WISUUJSJSA-N Marvin 26.1 7 2026-09-22 +C02784 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1F C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02784 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02784 InChIKey JJZDBMQDENLSBH-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C02785 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-22 +C02785 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-22 +C02785 InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-22 +C02787 SMILE CC(C)C[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-22 +C02787 InChI InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +C02787 InChIKey KDSNLYIMUZNERS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C02791 SMILE Nc1ccc(Cl)c(Cl)c1 C6H5Cl2N 0 Marvin 26.1 7 2026-09-22 +C02791 InChI InChI=1S/C6H5Cl2N/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5Cl2N 0 Marvin 26.1 7 2026-09-22 +C02791 InChIKey SDYWXFYBZPNOFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02792 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(F)c1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02792 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-7-6-18(37)31-8-9-57-27(41)15-4-3-5-16(29)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02792 InChIKey SHBNFVMHAFFMNY-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C02793 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1C(=O)c2ccccc2C(=O)C1(C)O C31H48O3 0 Marvin 26.1 7 2026-09-22 +C02793 InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-28-29(32)26-18-7-8-19-27(26)30(33)31(28,6)34/h7-8,18-20,22-24,28,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,28?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-22 +C02793 InChIKey IGFQNNFYQDCUDR-HXAIZWIWSA-N Marvin 26.1 7 2026-09-22 +C02794 SMILE Nc1c(O)cccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +C02794 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +C02794 InChIKey VCKPUUFAIGNJHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02796 SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-22 +C02796 InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +C02796 InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02797 SMILE CC12CCCC1C1CC[C@@H]3CC(=O)CCC3(C)C1CC2 C19H30O 0 Marvin 26.1 7 2026-09-22 +C02797 InChI InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h13,15-17H,3-12H2,1-2H3/t13-,15?,16?,17?,18?,19?/m1/s1 C19H30O 0 Marvin 26.1 7 2026-09-22 +C02797 InChIKey VMNRNUNYBVFVQI-OCUVBNDUSA-N Marvin 26.1 7 2026-09-22 +C02798 SMILE OP([O-])(=O)CC(=O)C([O-])=O C3H3O6P -2 Marvin 26.1 7 2026-09-22 +C02798 InChI InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-22 +C02798 InChIKey CHDDAVCOAOFSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02799 SMILE O[C@H]1CCC2C(CCC3C4CCCC4CCC23)C1 C17H28O 0 Marvin 26.1 7 2026-09-22 +C02799 InChI InChI=1S/C17H28O/c18-13-6-9-15-12(10-13)5-8-16-14-3-1-2-11(14)4-7-17(15)16/h11-18H,1-10H2/t11?,12?,13-,14?,15?,16?,17?/m0/s1 C17H28O 0 Marvin 26.1 7 2026-09-22 +C02799 InChIKey FPXSXMFOYWRHDX-HZGJFSSPSA-N Marvin 26.1 7 2026-09-22 +C02800 SMILE [O-]C(=O)CCC(=O)C=O C5H5O4 -1 Marvin 26.1 7 2026-09-22 +C02800 InChI InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-22 +C02800 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02801 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[NH3+] C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C02801 InChI InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C02801 InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-22 +C02802 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(F)cc1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02802 InChI InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02802 InChIKey ORILDBXADZMSHG-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C02803 SMILE CC(=O)c1ccc(cc1)[N+]([O-])=O C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C02803 InChI InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C02803 InChIKey YQYGPGKTNQNXMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02804 SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +C02804 InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +C02804 InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02806 SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C02806 InChI InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C02806 InChIKey ZDOTZEDNGNPOEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02807 SMILE O=C1C(=O)c2cccc3cccc1c23 C12H6O2 0 Marvin 26.1 7 2026-09-22 +C02807 InChI InChI=1S/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6H C12H6O2 0 Marvin 26.1 7 2026-09-22 +C02807 InChIKey AFPRJLBZLPBTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02808 SMILE CN(CCC(CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-22 +C02808 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11?,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-22 +C02808 InChIKey KKMQGSAQSNGBOY-GVLGWVKGSA-L Marvin 26.1 7 2026-09-22 +C02809 SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +C02809 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +C02809 InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02810 SMILE OCC(O)C(O)C(O)C(O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-22 +C02810 InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2 C6H13O9P -2 Marvin 26.1 7 2026-09-22 +C02810 InChIKey GACTWZZMVMUKNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02811 SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +C02811 InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +C02811 InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-22 +C02812 SMILE OCC(O)[C@H]1OC(=O)C(OS([O-])(=O)=O)=C1O C6H7O9S -1 Marvin 26.1 7 2026-09-22 +C02812 InChI InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/p-1/t2?,4-/m1/s1 C6H7O9S -1 Marvin 26.1 7 2026-09-22 +C02812 InChIKey XDBMXUKHMOFBPJ-URVZRBSTSA-M Marvin 26.1 7 2026-09-22 +C02814 SMILE Oc1ccc(O)c(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C02814 InChI InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-22 +C02814 InChIKey GGNQRNBDZQJCCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02816 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C02817 SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-22 +C02817 InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-22 +C02817 InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02821 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H32O6 0 Marvin 26.1 7 2026-09-22 +C02821 InChI InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H32O6 0 Marvin 26.1 7 2026-09-22 +C02821 InChIKey ALEXXDVDDISNDU-JZYPGELDSA-N Marvin 26.1 7 2026-09-22 +C02822 SMILE CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C1CC[C@]2(O)C(=O)COS([O-])(=O)=O C21H29O8S -1 Marvin 26.1 7 2026-09-22 +C02822 InChI InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14?,15?,16?,18?,19?,20?,21-/m0/s1 C21H29O8S -1 Marvin 26.1 7 2026-09-22 +C02822 InChIKey JOVLCJDINAUYJW-OXPLYMOZSA-M Marvin 26.1 7 2026-09-22 +C02823 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-22 +C02823 InChI InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-22 +C02823 InChIKey RMRCNWBMXRMIRW-UVKKECPRSA-L Marvin 26.1 7 2026-09-22 +C02824 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +C02824 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +C02824 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02825 SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +C02825 InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +C02825 InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C02827 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9S -1 Marvin 26.1 7 2026-09-22 +C02827 InChI InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O9S -1 Marvin 26.1 7 2026-09-22 +C02827 InChIKey OKUVUONOJCDUJY-GASJEMHNSA-M Marvin 26.1 7 2026-09-22 +C02828 SMILE NC(=[NH2+])NCCC[C@@H](N=C([O-])[C@H]1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(=O)CCl C21H32ClN6O3 1 Marvin 26.1 7 2026-09-22 +C02828 InChI InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16-,17-/m1/s1 C21H32ClN6O3 1 Marvin 26.1 7 2026-09-22 +C02828 InChIKey KWPACVJPAFGBEQ-BRWVUGGUSA-O Marvin 26.1 7 2026-09-22 +C02835 SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02835 InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C02835 InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02837 SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 +C02837 InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +C02837 InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C02838 SMILE CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C15H29NO4 0 Marvin 26.1 7 2026-09-22 +C02838 InChI InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/t13-/m1/s1 C15H29NO4 0 Marvin 26.1 7 2026-09-22 +C02838 InChIKey CXTATJFJDMJMIY-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +C02845 SMILE CCC(C)=O C4H8O 0 Marvin 26.1 7 2026-09-22 +C02845 InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-22 +C02845 InChIKey ZWEHNKRNPOVVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02846 SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-22 +C02846 InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-22 +C02846 InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02847 SMILE CC(=O)NC([*])C([O-])=O C4H5NO3R -1 Marvin 26.1 7 2026-09-22 +C02848 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +C02850 SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +C02851 SMILE NC(=O)NCCC[C@H](NC([*])=O)C([O-])=O C7H11N3O4R -1 Marvin 26.1 7 2026-09-22 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C16H13O7 -1 Marvin 26.1 7 2026-09-22 +C02868 InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02871 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4R2 -1 Marvin 26.1 7 2026-09-22 +C02872 SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C(N)=O C14H24N6O3R2 2 Marvin 26.1 7 2026-09-22 +C02876 SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-22 +C02876 InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-22 +C02876 InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02879 SMILE C[C@H]1O[C@H](C)C2=C([C@@H]1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2[C@H](O)[C@@H](C)O[C@H](C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-22 +C02879 InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1/t8-,9-,10-,11-,26-,27-/m1/s1 C30H27O11 -1 Marvin 26.1 7 2026-09-22 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C5H9O14P3 -4 Marvin 26.1 7 2026-09-22 +C02884 InChIKey ZJJBHGDNOZLBIL-TXICZTDVSA-J Marvin 26.1 7 2026-09-22 +C02885 SMILE [O-]S(=O)(=O)S[*] O3RS2 -1 Marvin 26.1 7 2026-09-22 +C02886 SMILE CCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C16H26N3O6S -3 Marvin 26.1 7 2026-09-22 +C02886 InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-3/t11-,12-/m0/s1 C16H26N3O6S -3 Marvin 26.1 7 2026-09-22 +C02886 InChIKey HXJDWCWJDCOHDG-RYUDHWBXSA-K Marvin 26.1 7 2026-09-22 +C02887 SMILE COc1cc(\C=C\C(=O)O[C@@H](CC([O-])=O)C([O-])=O)cc(OC)c1O C15H14O9 -2 Marvin 26.1 7 2026-09-22 +C02887 InChI InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/p-2/b4-3+/t11-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-22 +C02887 InChIKey DUDGAPSRYCQPBG-UFFNRZRYSA-L Marvin 26.1 7 2026-09-22 +C02888 SMILE 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26.1 7 2026-09-22 +C02906 InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C15H12O8 0 Marvin 26.1 7 2026-09-22 +C02906 InChIKey KJXSIXMJHKAJOD-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C02909 SMILE OCc1ccc2ccccc2c1 C11H10O 0 Marvin 26.1 7 2026-09-22 +C02909 InChI InChI=1S/C11H10O/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8H2 C11H10O 0 Marvin 26.1 7 2026-09-22 +C02909 InChIKey MFGWMAAZYZSWMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02912 SMILE C[C@@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-22 +C02912 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m1/s1 C3H8O2 0 Marvin 26.1 7 2026-09-22 +C02912 InChIKey DNIAPMSPPWPWGF-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C02914 SMILE C[C@H](OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C02914 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C02914 InChIKey CSRZVBCXQYEYKY-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C02915 SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-22 +C02915 InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-22 +C02915 InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-22 +C02916 SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +C02916 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +C02916 InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +C02917 SMILE C[C@H](O)CO C3H8O2 0 Marvin 26.1 7 2026-09-22 +C02917 InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1 C3H8O2 0 Marvin 26.1 7 2026-09-22 +C02917 InChIKey DNIAPMSPPWPWGF-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C02918 SMILE C[n+]1cccc(c1)C([O-])=N C7H8N2O 0 Marvin 26.1 7 2026-09-22 +C02918 InChI InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10) C7H8N2O 0 Marvin 26.1 7 2026-09-22 +C02918 InChIKey LDHMAVIPBRSVRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02919 SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-22 +C02919 InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-22 +C02919 InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-22 +C02920 SMILE COc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C02920 InChI InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C02920 InChIKey XKHHKXCBFHUOHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02921 SMILE Oc1ccccc1C1=COc2ccccc2C1=O C15H10O3 0 Marvin 26.1 7 2026-09-22 +C02921 InChI InChI=1S/C15H10O3/c16-13-7-3-1-5-10(13)12-9-18-14-8-4-2-6-11(14)15(12)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-22 +C02921 InChIKey SZYDLZMCCKYZBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02922 SMILE COc1cc(O)ccc1C(=O)CC(=O)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C02922 InChI InChI=1S/C16H14O5/c1-21-16-8-12(18)6-7-13(16)15(20)9-14(19)10-2-4-11(17)5-3-10/h2-8,17-18H,9H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C02922 InChIKey DMOSJPZKOKLUKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02923 SMILE Cc1cccc(O)c1O C7H8O2 0 Marvin 26.1 7 2026-09-22 +C02923 InChI InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-22 +C02923 InChIKey PGSWEKYNAOWQDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02924 SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-22 +C02924 InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-22 +C02924 InChIKey WQABCVAJNWAXTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02926 SMILE 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Marvin 26.1 7 2026-09-22 +C02930 InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +C02930 InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02932 SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-22 +C02932 InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +C02932 InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02933 SMILE Oc1cc(Cl)cc(Cl)c1O C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C02933 InChI InChI=1S/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C02933 InChIKey XSXYVLIPQMXCBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02934 SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +C02934 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +C02934 InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +C02937 SMILE O\N=C\Cc1c[nH]c2ccccc12 C10H10N2O 0 Marvin 26.1 7 2026-09-22 +C02937 InChI InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6+ C10H10N2O 0 Marvin 26.1 7 2026-09-22 +C02937 InChIKey ZLIGRGHTISHYNH-WUXMJOGZSA-N Marvin 26.1 7 2026-09-22 +C02938 SMILE N#CCc1c[nH]c2ccccc12 C10H8N2 0 Marvin 26.1 7 2026-09-22 +C02938 InChI InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 C10H8N2 0 Marvin 26.1 7 2026-09-22 +C02938 InChIKey DMCPFOBLJMLSNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02939 SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C02939 InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])cc1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C02949 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-3-5-16(36)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-6/t17-,20-,21-,22+,26-/m1/s1 C28H34N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C02949 InChIKey LTVXPVBFJBTNIJ-TYHXJLICSA-H Marvin 26.1 7 2026-09-22 +C02951 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-22 +C02951 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-22 +C02951 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C02952 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-22 +C02952 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-22 +C02952 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02953 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C02953 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C02953 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-22 +C02954 SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C02954 InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C02954 InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-22 +C02956 SMILE CC12CCCC1C1[C@@H](O)CC3CCCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-22 +C02956 InChI InChI=1S/C19H32O/c1-18-9-5-7-14(18)17-15(8-11-18)19(2)10-4-3-6-13(19)12-16(17)20/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16-,17?,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-22 +C02956 InChIKey GUCUXPJTVXMEKL-JHBQCQMPSA-N Marvin 26.1 7 2026-09-22 +C02957 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O4 0 Marvin 26.1 7 2026-09-22 +C02957 InChI InChI=1S/C11H14N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-6,8-9,16-17H,1-3H2,(H,12,13,18)/t6-,8+,9+/m0/s1 C11H14N4O4 0 Marvin 26.1 7 2026-09-22 +C02957 InChIKey XOUAPSRFIWMDSO-NBEYISGCSA-N Marvin 26.1 7 2026-09-22 +C02960 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H35NO6PR -2 Marvin 26.1 7 2026-09-22 +C02961 SMILE OC[C@H]1O[C@H]([C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +C02961 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7+,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +C02961 InChIKey UHDGCWIWMRVCDJ-CCXZUQQUSA-M Marvin 26.1 7 2026-09-22 +C02962 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02962 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02962 InChIKey NBSCHQHZLSJFNQ-IVMDWMLBSA-L Marvin 26.1 7 2026-09-22 +C02964 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C02964 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C02964 InChIKey GUBGYTABKSRVRQ-FIYDWFNZSA-N Marvin 26.1 7 2026-09-22 +C02965 SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02965 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02965 InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-22 +C02970 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-22 +C02970 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-22 +C02972 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NORS2 0 Marvin 26.1 7 2026-09-22 +C02975 SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-22 +C02975 InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-22 +C02975 InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02976 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02976 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C02976 InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-22 +C02977 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C02977 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C02977 InChIKey JODIKEOQZLFXPK-UUZHTGJLSA-L Marvin 26.1 7 2026-09-22 +C02979 SMILE OCC(CO)OP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +C02979 InChI InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +C02979 InChIKey DHCLVCXQIBBOPH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C02980 SMILE Oc1cccc2C(=O)c3ccccc3C(=O)c12 C14H8O3 0 Marvin 26.1 7 2026-09-22 +C02980 InChI InChI=1S/C14H8O3/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7,15H C14H8O3 0 Marvin 26.1 7 2026-09-22 +C02980 InChIKey BTLXPCBPYBNQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C02982 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +C02982 InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +C02982 InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-22 +C02983 SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +C02983 InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +C02983 InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +C02985 SMILE C[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +C02985 InChI InChI=1S/C6H13O8P/c1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2-9H,1H3,(H2,10,11,12)/p-2/t2-,3+,4+,5-,6+/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +C02985 InChIKey PTVXQARCLQPGIR-SXUWKVJYSA-L Marvin 26.1 7 2026-09-22 +C02989 SMILE CS(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C02989 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C02989 InChIKey QEFRNWWLZKMPFJ-YGVKFDHGSA-N Marvin 26.1 7 2026-09-22 +C02990 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-22 +C02990 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-22 +C02990 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-22 +C02991 SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +C02991 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +C02991 InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +C02993 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C15H23N5O4 0 Marvin 26.1 7 2026-09-22 +C02993 InChI InChI=1S/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/t11-,12-/m0/s1 C15H23N5O4 0 Marvin 26.1 7 2026-09-22 +C02993 InChIKey JXNRXNCCROJZFB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-22 +C02994 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 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CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +C02997 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +C02997 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C02998 SMILE CC(=O)N[*] C2H4NOR 0 Marvin 26.1 7 2026-09-22 +C02999 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-22 +C02999 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6-,8-,9-,10-,11-,14+/m1/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-22 +C02999 InChIKey ICMUIFDBEVJCQA-GQQBCVOHSA-K Marvin 26.1 7 2026-09-22 +C03000 SMILE OC[C@H]1OC(O)[C@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H12NO6R 0 Marvin 26.1 7 2026-09-22 +C03001 SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 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InChI=1S/C19H36N4O11/c1-5(25)23-11-8(26)4-31-19(14(11)29)34-17-7(21)2-6(20)16(15(17)30)33-18-10(22)13(28)12(27)9(3-24)32-18/h6-19,24,26-30H,2-4,20-22H2,1H3,(H,23,25)/p+1/t6-,7+,8-,9+,10+,11+,12+,13+,14-,15-,16+,17-,18+,19-/m0/s1 C19H37N4O11 1 Marvin 26.1 7 2026-09-22 +C03009 InChIKey KEIJCRBIDGPDMU-VSTVETRJSA-O Marvin 26.1 7 2026-09-22 +C03010 SMILE CC([O-])=NC1C(O)C(CO)OC(OC2C([NH3+])CC([NH3+])C(OC3OC(C[NH3+])C(O)CC3[NH3+])C2O)C1O C20H42N5O10 3 Marvin 26.1 7 2026-09-22 +C03010 InChI InChI=1S/C20H39N5O10/c1-6(27)25-13-14(29)12(5-26)33-20(15(13)30)35-18-8(23)2-7(22)17(16(18)31)34-19-9(24)3-10(28)11(4-21)32-19/h7-20,26,28-31H,2-5,21-24H2,1H3,(H,25,27)/p+3 C20H42N5O10 3 Marvin 26.1 7 2026-09-22 +C03010 InChIKey WHRNNCGBVLLCHM-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C03012 SMILE Oc1ccc2ccccc2c1O C10H8O2 0 Marvin 26.1 7 2026-09-22 +C03012 InChI InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-22 +C03012 InChIKey NXPPAOGUKPJVDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03015 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C03015 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C03015 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C03016 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C03017 SMILE CCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C10H19NO4 0 Marvin 26.1 7 2026-09-22 +C03017 InChI InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3 C10H19NO4 0 Marvin 26.1 7 2026-09-22 +C03017 InChIKey UFAHZIUFPNSHSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03019 SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-22 +C03019 InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-22 +C03019 InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-22 +C03021 SMILE NC(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H7N3O3R2 0 Marvin 26.1 7 2026-09-22 +C03022 SMILE NC(=O)NCCC[C@H](NC([*])=O)C(=O)N[*] C7H12N4O3R2 0 Marvin 26.1 7 2026-09-22 +C03023 SMILE CSCC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O2R2S 0 Marvin 26.1 7 2026-09-22 +C03027 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03027 InChI InChI=1S/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17-,18-,19-,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03027 InChIKey DJPZSBANTAQNFN-PXQJOHHUSA-N Marvin 26.1 7 2026-09-22 +C03028 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-22 +C03028 InChI InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p-2 C12H17N4O10P3S -2 Marvin 26.1 7 2026-09-22 +C03028 InChIKey IWLROWZYZPNOFC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03030 SMILE Oc1ncc(C([O-])=O)c(O)n1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +C03030 InChI InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +C03030 InChIKey ZXYAAVBXHKCJJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03031 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +C03031 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 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InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10+,11+,12-,15+/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-22 +C03034 InChIKey WNUWWHMCMPDGLG-HRSYOOLJSA-J Marvin 26.1 7 2026-09-22 +C03035 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C03035 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 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26.1 7 2026-09-22 +C03044 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-22 +C03044 InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +C03045 SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +C03045 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +C03045 InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +C03046 SMILE C[C@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-22 +C03046 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1 C4H10O2 0 Marvin 26.1 7 2026-09-22 +C03046 InChIKey OWBTYPJTUOEWEK-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C03047 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-22 +C03047 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-22 +C03047 InChIKey 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InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-22 +C03097 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +C03098 SMILE S=C=NCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-22 +C03098 InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-22 +C03098 InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03104 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +C03104 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +C03104 InChIKey YQUAKORMLHPSLZ-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +C03105 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C03107 SMILE OCC(O)[C@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C03107 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4-,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +C03107 InChIKey SXZYCXMUPBBULW-RYJUONAYSA-N Marvin 26.1 7 2026-09-22 +C03108 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-22 +C03108 InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-22 +C03108 InChIKey HHJTWTPUPVQKNA-JIAPQYILSA-O Marvin 26.1 7 2026-09-22 +C03109 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +C03109 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +C03109 InChIKey NGHMDNPXVRFFGS-QWWZWVQMSA-L Marvin 26.1 7 2026-09-22 +C03112 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +C03112 InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +C03112 InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +C03113 SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-22 +C03113 InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-22 +C03113 InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03114 SMILE Cc1cc2nc[nH]c2cc1C C9H10N2 0 Marvin 26.1 7 2026-09-22 +C03114 InChI InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C9H10N2 0 Marvin 26.1 7 2026-09-22 +C03114 InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03115 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C15H25O10P3 -4 Marvin 26.1 7 2026-09-22 +C03115 InChI InChI=1S/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)(H2,16,17,18)/p-4/b14-9+,15-11+ C15H25O10P3 -4 Marvin 26.1 7 2026-09-22 +C03115 InChIKey QIOOKVHMPPJVHS-YFVJMOTDSA-J Marvin 26.1 7 2026-09-22 +C03117 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C03117 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +C03117 InChIKey JODIKEOQZLFXPK-GDJBGNAASA-L Marvin 26.1 7 2026-09-22 +C03120 SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6PR -1 Marvin 26.1 7 2026-09-22 +C03122 SMILE [*]c1ccccc1 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SMILE NC(=[NH2+])N[C@@H](CCC([O-])=O)C([O-])=O C6H10N3O4 -1 Marvin 26.1 7 2026-09-22 +C03140 InChI InChI=1S/C6H11N3O4/c7-6(8)9-3(5(12)13)1-2-4(10)11/h3H,1-2H2,(H,10,11)(H,12,13)(H4,7,8,9)/p-1/t3-/m0/s1 C6H10N3O4 -1 Marvin 26.1 7 2026-09-22 +C03140 InChIKey RHVVRMJOHATSPD-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C03141 SMILE OC(=[NH+]c1ccccc1C([O-])=O)c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C03141 InChI InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C03141 InChIKey WXVLIIDDWFGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03142 SMILE OC[C@H]1O[C@@H](Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H17NO5 0 Marvin 26.1 7 2026-09-22 +C03142 InChI InChI=1S/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H17NO5 0 Marvin 26.1 7 2026-09-22 +C03142 InChIKey LKZGXPMJCWRGTC-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +C03145 SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 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[O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +C03149 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +C03149 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03150 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-22 +C03150 InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-22 +C03150 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-22 +C03151 SMILE NC(=[NH2+])NCCCC(NC([*])=O)C(=O)CCl C8H15ClN4O2R 1 Marvin 26.1 7 2026-09-22 +C03152 SMILE [NH3+]CCCCC(NC([*])=O)C(=O)CCl C8H15ClN2O2R 1 Marvin 26.1 7 2026-09-22 +C03153 SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +C03153 InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +C03153 InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C03154 SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +C03154 InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +C03154 InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-22 +C03156 SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@@H](O)[C@H](O)C([O-])=O)C([O-])=O)ccc1O C16H16O11 -2 Marvin 26.1 7 2026-09-22 +C03156 InChI InChI=1S/C16H18O11/c1-26-9-6-7(2-4-8(9)17)3-5-10(18)27-14(16(24)25)12(20)11(19)13(21)15(22)23/h2-6,11-14,17,19-21H,1H3,(H,22,23)(H,24,25)/p-2/b5-3+/t11-,12+,13+,14-/m1/s1 C16H16O11 -2 Marvin 26.1 7 2026-09-22 +C03156 InChIKey JZRAOXRUPYISEN-MOEPPVLCSA-L Marvin 26.1 7 2026-09-22 +C03160 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)c1ccccc1C([O-])=O C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C03160 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(44)29(45)35-10-9-21(41)34-11-12-63-22(42)8-7-19(40)17-5-3-4-6-18(17)31(46)47)14-56-62(53,54)59-61(51,52)55-13-20-25(58-60(48,49)50)24(43)30(57-20)39-16-38-23-27(33)36-15-37-28(23)39/h3-6,15-16,20,24-26,30,43-44H,7-14H2,1-2H3,(H,34,41)(H,35,45)(H,46,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C03160 InChIKey KVAQAPQXOXTRAE-HSJNEKGZSA-H Marvin 26.1 7 2026-09-22 +C03164 SMILE Oc1ccc2ccc3ccccc3c2c1O C14H10O2 0 Marvin 26.1 7 2026-09-22 +C03164 InChI InChI=1S/C14H10O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,15-16H C14H10O2 0 Marvin 26.1 7 2026-09-22 +C03164 InChIKey RLZZZVKAURTHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03166 SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +C03166 InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +C03166 InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03167 SMILE OP([O-])(=O)CC=O C2H4O4P -1 Marvin 26.1 7 2026-09-22 +C03167 InChI InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)/p-1 C2H4O4P -1 Marvin 26.1 7 2026-09-22 +C03167 InChIKey YEMKIGUKNDOZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03169 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccnc1 C9H13N2O4 1 Marvin 26.1 7 2026-09-22 +C03169 InChI InChI=1S/C9H13N2O4/c12-4-6-7(13)8(14)9(15-6)11-3-1-2-10-5-11/h1-3,5-9,12-14H,4H2/q+1/t6-,7-,8-,9-/m1/s1 C9H13N2O4 1 Marvin 26.1 7 2026-09-22 +C03169 InChIKey UAGYHIZGHDGMCY-FNCVBFRFSA-N Marvin 26.1 7 2026-09-22 +C03170 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C03170 InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C03170 InChIKey LZMSXDHGHZKXJD-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +C03172 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-22 +C03172 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-22 +C03172 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C03173 SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-22 +C03173 InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-22 +C03173 InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03174 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(=O)CCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H17N3O9S -4 Marvin 26.1 7 2026-09-22 +C03174 InChI InChI=1S/C14H21N3O9S/c15-7(14(25)26)1-2-9(18)17-8(13(24)16-5-11(21)22)6-27-12(23)4-3-10(19)20/h7-8H,1-6,15H2,(H,16,24)(H,17,18)(H,19,20)(H,21,22)(H,25,26)/p-4/t7-,8-/m0/s1 C14H17N3O9S -4 Marvin 26.1 7 2026-09-22 +C03174 InChIKey CEWPGJBJGGBRQM-YUMQZZPRSA-J Marvin 26.1 7 2026-09-22 +C03175 SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-22 +C03175 InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-22 +C03175 InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-22 +C03176 SMILE CC12CCCC1C1CCC3CC(CCC3(C)C1CC2)OO C19H32O2 0 Marvin 26.1 7 2026-09-22 +C03176 InChI InChI=1S/C19H32O2/c1-18-9-3-4-16(18)15-6-5-13-12-14(21-20)7-11-19(13,2)17(15)8-10-18/h13-17,20H,3-12H2,1-2H3 C19H32O2 0 Marvin 26.1 7 2026-09-22 +C03176 InChIKey HJVRTUSHHWYOIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03177 SMILE [NH3+][C@H]1[C@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-22 +C03177 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)5(11)6(4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6- C6H15N2O7P 0 Marvin 26.1 7 2026-09-22 +C03177 InChIKey JOZGBZPOJJCPEP-FAEUDGQSSA-N Marvin 26.1 7 2026-09-22 +C03178 SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-22 +C03178 InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-22 +C03178 InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03183 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCCN1C(=O)CN=C([O-])OCc1ccccc1)C([O-])=NCC(=O)N1CCC[C@H]1C([O-])=O C28H35N5O8 -4 Marvin 26.1 7 2026-09-22 +C03183 InChI InChI=1S/C28H39N5O8/c1-18(2)14-20(25(36)29-15-23(34)33-13-7-11-22(33)27(38)39)31-26(37)21-10-6-12-32(21)24(35)16-30-28(40)41-17-19-8-4-3-5-9-19/h3-5,8-9,18,20-22H,6-7,10-17H2,1-2H3,(H,29,36)(H,30,40)(H,31,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C28H35N5O8 -4 Marvin 26.1 7 2026-09-22 +C03183 InChIKey DGRDYZZPQWDRBB-FKBYEOEOSA-J Marvin 26.1 7 2026-09-22 +C03184 SMILE [Zn++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-22 +C03184 InChI InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32N4O4Zn 0 Marvin 26.1 7 2026-09-22 +C03184 InChIKey AAHFFMFJYIWDLV-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +C03187 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C03187 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C03187 InChIKey ZOSQFDVXNQFKBY-ONRKHWABSA-K Marvin 26.1 7 2026-09-22 +C03189 SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +C03189 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +C03189 InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03190 SMILE CC1(C)C2CCC1(C)[C@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C03190 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C03190 InChIKey VZPAJODTZAAANV-ZCUBBSJVSA-K Marvin 26.1 7 2026-09-22 +C03194 SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-22 +C03194 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +C03194 InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-22 +C03195 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +C03195 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +C03195 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +C03196 SMILE O[C@@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C03196 InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C03196 InChIKey HWXBTNAVRSUOJR-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +C03197 SMILE C[C@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C03197 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C03197 InChIKey WHBMMWSBFZVSSR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C03198 SMILE O[C@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C03198 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C03198 InChIKey YHXHKYRQLYQUIH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C03199 SMILE CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC C23H44O5 0 Marvin 26.1 7 2026-09-22 +C03199 InChI InChI=1S/C23H44O5/c1-3-5-7-9-11-13-15-17-22(25)27-20-21(19-24)28-23(26)18-16-14-12-10-8-6-4-2/h21,24H,3-20H2,1-2H3/t21-/m0/s1 C23H44O5 0 Marvin 26.1 7 2026-09-22 +C03199 InChIKey GNSDEDOVXZDMKM-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +C03201 SMILE OC[C@@H](CO[*])OC([*])=O C4H6O4R2 0 Marvin 26.1 7 2026-09-22 +C03203 SMILE Oc1c(ccc2ccccc12)C([O-])=O C11H7O3 -1 Marvin 26.1 7 2026-09-22 +C03203 InChI InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)/p-1 C11H7O3 -1 Marvin 26.1 7 2026-09-22 +C03203 InChIKey SJJCQDRGABAVBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03204 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +C03204 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 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7 2026-09-22 +C03218 SMILE C[NH+]=C1NC(N)=C2N=CN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1 C11H17N6O4 1 Marvin 26.1 7 2026-09-22 +C03218 InChI InChI=1S/C11H16N6O4/c1-13-11-15-8(12)5-9(16-11)17(3-14-5)10-7(20)6(19)4(2-18)21-10/h3-4,6-7,10,18-20H,2H2,1H3,(H3,12,13,15,16)/p+1/t4-,6-,7-,10-/m1/s1 C11H17N6O4 1 Marvin 26.1 7 2026-09-22 +C03218 InChIKey UZWXAPMSNDKDNK-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +C03219 SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-22 +C03219 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-22 +C03219 InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +C03220 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-22 +C03220 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-22 +C03220 InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-22 +C03221 SMILE 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OC(C=O)c1c[nH]c2ccccc12 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C03230 InChI InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C03230 InChIKey XKZDNWMDLGQXML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03231 SMILE C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C03231 InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C03231 InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-22 +C03232 SMILE [O-]C(=O)C(=O)COP([O-])([O-])=O C3H2O7P -3 Marvin 26.1 7 2026-09-22 +C03232 InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-22 +C03232 InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C03233 SMILE Oc1cc(C([O-])=O)c(cc1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-22 +C03233 InChI InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-22 +C03233 InChIKey YZBCICVNBHNLTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03235 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C03235 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C03235 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03236 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2R2 -3 Marvin 26.1 7 2026-09-22 +C03237 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03237 InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03237 InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +C03238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-22 +C03238 InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O 0 Marvin 26.1 7 2026-09-22 +C03238 InChIKey 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InChI=1S/C17H24N2O4S/c1-11(2)8-14(17(22)23)19-16(21)13(18-15(20)10-24)9-12-6-4-3-5-7-12/h3-7,11,13-14,24H,8-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/p-3/t13-,14-/m0/s1 C17H21N2O4S -3 Marvin 26.1 7 2026-09-22 +C03292 InChIKey FFURXGIJWDIUDN-KBPBESRZSA-K Marvin 26.1 7 2026-09-22 +C03293 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O C17H18N6O8P -1 Marvin 26.1 7 2026-09-22 +C03293 InChI InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1 C17H18N6O8P -1 Marvin 26.1 7 2026-09-22 +C03293 InChIKey VRPRDYILQKJWNN-XNIJJKJLSA-M Marvin 26.1 7 2026-09-22 +C03296 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +C03296 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +C03296 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C03297 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C21H43N5O8R2 4 Marvin 26.1 7 2026-09-22 +C03298 SMILE C[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +C03298 InChI InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +C03298 InChIKey CYZKJBZEIFWZSR-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C03299 SMILE CCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C17H33NO4 0 Marvin 26.1 7 2026-09-22 +C03299 InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C17H33NO4 0 Marvin 26.1 7 2026-09-22 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SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C31H48O2 0 Marvin 26.1 7 2026-09-22 +C03313 InChI InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H48O2 0 Marvin 26.1 7 2026-09-22 +C03313 InChIKey BUFJIHPUGZHTHL-NKFFZRIASA-N Marvin 26.1 7 2026-09-22 +C03314 SMILE Oc1nc(O)c2nc([nH]c2n1)C([O-])=O C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +C03314 InChI InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +C03314 InChIKey VRZJGNXBSRQZGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03315 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2R2 1 Marvin 26.1 7 2026-09-22 +C03317 SMILE [NH3+]C([*])C(=O)O[*] C2H4NO2R2 1 Marvin 26.1 7 2026-09-22 +C03318 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C03319 SMILE 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CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +C03357 InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +C03357 InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +C03359 SMILE Cc1cc(Cl)ccc1O C7H7ClO 0 Marvin 26.1 7 2026-09-22 +C03359 InChI InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3 C7H7ClO 0 Marvin 26.1 7 2026-09-22 +C03359 InChIKey RHPUJHQBPORFGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03360 SMILE [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 C6H4NO6P -2 Marvin 26.1 7 2026-09-22 +C03360 InChI 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InChIKey WLPXLNNUXMDSPG-UHNVWZDZSA-M Marvin 26.1 7 2026-09-22 +C03367 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +C03367 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +C03367 InChIKey QSESWLKFTMBIPZ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-22 +C03368 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +C03368 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +C03368 InChIKey DDJWTKQJOKVHBW-HUCHGKBZSA-O Marvin 26.1 7 2026-09-22 +C03371 SMILE [*]CCC(=O)SC[C@H](NC([*])=O)C(=O)N[*] C7H9N2O3R3S 0 Marvin 26.1 7 2026-09-22 +C03372 SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7PR -2 Marvin 26.1 7 2026-09-22 +C03373 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +C03373 InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +C03373 InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +C03374 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +C03374 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-4/b26-13-,27-14-/t32-,33-,34+,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +C03374 InChIKey ARBDURHEPGRPSR-LCNKTQGVSA-J Marvin 26.1 7 2026-09-22 +C03375 SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-22 +C03375 InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-22 +C03375 InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C03383 SMILE OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C03383 InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +C03383 InChIKey SXZYCXMUPBBULW-AIHAYLRMSA-N Marvin 26.1 7 2026-09-22 +C03384 SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03384 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03384 InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-22 +C03387 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)[C@H]1O)C=O C6H8O6 0 Marvin 26.1 7 2026-09-22 +C03387 InChI InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3+,4-,5-/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-22 +C03387 InChIKey JBQGSJDKHSBLDG-QTBDOELSSA-N Marvin 26.1 7 2026-09-22 +C03392 SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-22 +C03392 InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-22 +C03392 InChIKey PSBDWGZCVUAZQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03393 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-22 +C03393 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-22 +C03393 InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-22 +C03394 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +C03394 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +C03394 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +C03395 SMILE COC([*])=O C2H3O2R 0 Marvin 26.1 7 2026-09-22 +C03400 SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C03401 SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +C03401 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +C03401 InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C03404 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-22 +C03404 InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-22 +C03404 InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C03405 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16RS -1 Marvin 26.1 7 2026-09-22 +C03406 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +C03406 InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6-/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +C03406 InChIKey KDZOASGQNOPSCU-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +C03408 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +C03408 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +C03408 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-22 +C03409 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C03409 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C03409 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C03410 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1N=C([O-])CO)C([O-])=O C11H17NO10 -2 Marvin 26.1 7 2026-09-22 +C03410 InChI InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/p-2/t4-,5+,7+,8+,9+,11?/m0/s1 C11H17NO10 -2 Marvin 26.1 7 2026-09-22 +C03410 InChIKey FDJKUWYYUZCUJX-PGIATKPXSA-L Marvin 26.1 7 2026-09-22 +C03411 SMILE [NH3+][C@@H](CC([O-])=N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C10H17N2O8 -1 Marvin 26.1 7 2026-09-22 +C03411 InChI InChI=1S/C10H18N2O8/c11-3(10(18)19)1-5(14)12-9-8(17)7(16)6(15)4(2-13)20-9/h3-4,6-9,13,15-17H,1-2,11H2,(H,12,14)(H,18,19)/p-1/t3-,4+,6+,7-,8+,9+/m0/s1 C10H17N2O8 -1 Marvin 26.1 7 2026-09-22 +C03411 InChIKey RDVZONQWDDILKB-ITZFQDDFSA-M Marvin 26.1 7 2026-09-22 +C03413 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +C03413 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +C03413 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C03414 SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +C03414 InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +C03414 InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-22 +C03415 SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C03415 InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C03415 InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C03416 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H17N5O4 0 Marvin 26.1 7 2026-09-22 +C03416 InChI InChI=1S/C12H17N5O4/c1-16(2)10-7-11(14-4-13-10)17(5-15-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,3H2,1-2H3/t6-,8-,9-,12-/m1/s1 C12H17N5O4 0 Marvin 26.1 7 2026-09-22 +C03416 InChIKey WVGPGNPCZPYCLK-WOUKDFQISA-N Marvin 26.1 7 2026-09-22 +C03417 SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-22 +C03417 InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-22 +C03417 InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +C03418 SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +C03419 SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +C03422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4R2 0 Marvin 26.1 7 2026-09-22 +C03423 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +C03423 InChI InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +C03423 InChIKey UUPDCCPAOMDMPT-HNVSNYHQSA-N Marvin 26.1 7 2026-09-22 +C03425 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC C19H36O2 0 Marvin 26.1 7 2026-09-22 +C03425 InChI InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10- C19H36O2 0 Marvin 26.1 7 2026-09-22 +C03425 InChIKey QYDYPVFESGNLHU-KHPPLWFESA-N Marvin 26.1 7 2026-09-22 +C03427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C03427 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40-/m1/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C03427 InChIKey RVCNKTPCHZNAAO-UZDKSQMHSA-K Marvin 26.1 7 2026-09-22 +C03428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C03428 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30-/m1/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C03428 InChIKey ATZKAUGGNMSCCY-VVFNRDJMSA-K Marvin 26.1 7 2026-09-22 +C03429 SMILE [NH3+]C[C@H](O)CC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O3R2 1 Marvin 26.1 7 2026-09-22 +C03430 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O)C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O12 0 Marvin 26.1 7 2026-09-22 +C03430 InChI InChI=1S/C21H22O12/c22-6-13-15(26)17(28)19(30)21(33-13)31-8-4-11(25)14-12(5-8)32-20(18(29)16(14)27)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28-30H,6H2/t13-,15-,17+,18?,19-,20?,21-/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-22 +C03430 InChIKey BJAHHJOBSKZTFE-QOFRXWOZSA-N Marvin 26.1 7 2026-09-22 +C03431 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +C03431 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +C03431 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-22 +C03433 SMILE [NH3+][C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H15N2O7P 0 Marvin 26.1 7 2026-09-22 +C03433 InChI InChI=1S/C6H15N2O7P/c7-1-3(9)2(8)6(5(11)4(1)10)15-16(12,13)14/h1-6,9-11H,7-8H2,(H2,12,13,14)/t1-,2+,3-,4+,5-,6-/m1/s1 C6H15N2O7P 0 Marvin 26.1 7 2026-09-22 +C03433 InChIKey UGKIWJFUWGWWEX-XJQRDMAOSA-N Marvin 26.1 7 2026-09-22 +C03434 SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +C03434 InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +C03434 InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03437 SMILE OC[C@H]1O[C@](O)(CO[*])[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C03438 SMILE [O-]C(=O)C1=C([*])SC2C([*])C(=O)N12 C6H2NO3R2S -1 Marvin 26.1 7 2026-09-22 +C03440 SMILE O[C@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C03440 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C03440 InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +C03441 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C03441 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C03441 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C03442 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C03442 InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C03442 InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-22 +C03444 SMILE [Cl-].[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-22 +C03444 InChI InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-2 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-22 +C03444 InChIKey YFZOUMNUDGGHIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03448 SMILE CC1(C)C2CC(=O)C1(C)CC2O C10H16O2 0 Marvin 26.1 7 2026-09-22 +C03448 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C03448 InChIKey DJQYBVLXBVJHMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03450 SMILE [NH3+]C(CC(=O)c1ccccc1)C([O-])=O C10H11NO3 0 Marvin 26.1 7 2026-09-22 +C03450 InChI InChI=1S/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14) C10H11NO3 0 Marvin 26.1 7 2026-09-22 +C03450 InChIKey QXRCVKLRAOSZCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03451 SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +C03451 InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +C03451 InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-22 +C03453 SMILE [O-]C(=O)\C=C/CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +C03453 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C6H4O5 -2 Marvin 26.1 7 2026-09-22 +C03453 InChIKey OOEDHTCVMHDXRH-IWQZZHSRSA-L Marvin 26.1 7 2026-09-22 +C03454 SMILE OCC(CO\C=C/[*])OC([*])=O C6H8O4R2 0 Marvin 26.1 7 2026-09-22 +C03455 SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-22 +C03455 InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-22 +C03455 InChIKey VYGQUTWHTHXGQB-SXFSSFKVSA-N Marvin 26.1 7 2026-09-22 +C03456 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H47N4O17PR 3 Marvin 26.1 7 2026-09-22 +C03457 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C24H49N5O13PR 4 Marvin 26.1 7 2026-09-22 +C03458 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-22 +C03458 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-22 +C03458 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03459 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-22 +C03459 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-22 +C03459 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03460 SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C03460 InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C03460 InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +C03461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-22 +C03461 InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-22 +C03461 InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-22 +C03462 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +C03462 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +C03462 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-22 +C03465 SMILE CCC(C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C03465 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C03465 InChIKey JVQYSWDUAOAHFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03466 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C03466 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C03466 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +C03467 SMILE CC(C)C(=O)CC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C03467 InChI InChI=1S/C6H10O3/c1-4(2)5(7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C03467 InChIKey ZXLSKTZECNUVIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03470 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +C03470 InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +C03470 InChIKey XBAMJZTXGWPTRM-NTXHKPOFSA-O Marvin 26.1 7 2026-09-22 +C03473 SMILE CC([NH3+])c1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +C03473 InChI InChI=1S/C8H11NO/c1-6(9)7-2-4-8(10)5-3-7/h2-6,10H,9H2,1H3/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +C03473 InChIKey CDQPLIAKRDYOCB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C03474 SMILE [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 C9H6N2O3 0 Marvin 26.1 7 2026-09-22 +C03474 InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C9H6N2O3 0 Marvin 26.1 7 2026-09-22 +C03474 InChIKey YHQDZJICGQWFHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03476 SMILE [NH3+]C(CC(=O)c1cccc2Oc3cc(O)c4nc(cc(O)c4c3Nc12)C([O-])=O)C([O-])=O C20H14N3O8 -1 Marvin 26.1 7 2026-09-22 +C03476 InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,23,26H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-1 C20H14N3O8 -1 Marvin 26.1 7 2026-09-22 +C03476 InChIKey WSRZQBTZCCBWOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03479 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +C03479 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +C03479 InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-22 +C03483 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +C03483 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +C03483 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +C03485 SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-22 +C03485 InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-22 +C03485 InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03486 SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C03486 InChI InChI=1S/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-22 +C03486 InChIKey RSPRLQAZJOAGFP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-22 +C03492 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-22 +C03492 InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-22 +C03492 InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-22 +C03493 SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C03493 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C03493 InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +C03494 SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-22 +C03494 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-22 +C03494 InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-22 +C03495 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O7P -3 Marvin 26.1 7 2026-09-22 +C03495 InChI InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H13N3O7P -3 Marvin 26.1 7 2026-09-22 +C03495 InChIKey RGDVNLHBCKWZDA-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +C03497 SMILE [*]OP=O O2PR 0 Marvin 26.1 7 2026-09-22 +C03498 SMILE [O-]P(=O)O[*] HO3PR -1 Marvin 26.1 7 2026-09-22 +C03499 SMILE CCOC(=O)C[C@@H](C)O C6H12O3 0 Marvin 26.1 7 2026-09-22 +C03499 InChI InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3/t5-/m1/s1 C6H12O3 0 Marvin 26.1 7 2026-09-22 +C03499 InChIKey OMSUIQOIVADKIM-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C03500 SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-22 +C03500 InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-22 +C03500 InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03502 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-22 +C03502 InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21+/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-22 +C03502 InChIKey XUDNWQSXPROHLK-RCHULGBISA-N Marvin 26.1 7 2026-09-22 +C03503 SMILE OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C20H18O8 0 Marvin 26.1 7 2026-09-22 +C03503 InChI InChI=1S/C20H18O8/c21-8-13-17(24)18(25)19(26)20(28-13)27-12-7-3-6-11-14(12)16(23)10-5-2-1-4-9(10)15(11)22/h1-7,13,17-21,24-26H,8H2/t13-,17-,18+,19-,20-/m1/s1 C20H18O8 0 Marvin 26.1 7 2026-09-22 +C03503 InChIKey KIAQLDGFGYNFJU-DBTZYBQZSA-N Marvin 26.1 7 2026-09-22 +C03505 SMILE CC(=O)COP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-22 +C03505 InChI InChI=1S/C3H7O5P/c1-3(4)2-8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-22 +C03505 InChIKey YUDNQQJOVFPCTF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03506 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1c[nH]c2ccccc12 C11H12NO6P -2 Marvin 26.1 7 2026-09-22 +C03506 InChI InChI=1S/C11H14NO6P/c13-10(6-18-19(15,16)17)11(14)8-5-12-9-4-2-1-3-7(8)9/h1-5,10-14H,6H2,(H2,15,16,17)/p-2/t10-,11+/m1/s1 C11H12NO6P -2 Marvin 26.1 7 2026-09-22 +C03506 InChIKey NQEQTYPJSIEPHW-MNOVXSKESA-L Marvin 26.1 7 2026-09-22 +C03508 SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C03508 InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C03508 InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C03509 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +C03509 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +C03509 InChIKey VJDOAZKNBQCAGE-VAYJURFESA-L Marvin 26.1 7 2026-09-22 +C03510 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +C03510 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +C03510 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-22 +C03514 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-22 +C03514 InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-22 +C03514 InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-22 +C03515 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O C21H16O12 -2 Marvin 26.1 7 2026-09-22 +C03515 InChI InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O12 -2 Marvin 26.1 7 2026-09-22 +C03515 InChIKey VSUOKLTVXQRUSG-ZFORQUDYSA-L Marvin 26.1 7 2026-09-22 +C03516 SMILE [Mg++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32MgN4O4 0 Marvin 26.1 7 2026-09-22 +C03516 InChI InChI=1S/C34H34N4O4.Mg/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32MgN4O4 0 Marvin 26.1 7 2026-09-22 +C03516 InChIKey NJVPYKHCKYBZRJ-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +C03517 SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2R -2 Marvin 26.1 7 2026-09-22 +C03518 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +C03519 SMILE CC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +C03519 InChI InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/p-1/t10-/m0/s1 C11H12NO3 -1 Marvin 26.1 7 2026-09-22 +C03519 InChIKey CBQJSKKFNMDLON-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +C03521 SMILE OC[C@H]1O[C@H](O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-22 +C03521 InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8+/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-22 +C03521 InChIKey KSWRTSFNOKOHBE-BIAPBZAGSA-M Marvin 26.1 7 2026-09-22 +C03522 SMILE CNc1ccc(cc1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C03522 InChI InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C03522 InChIKey ZVIDMSBTYRSMAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03523 SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +C03524 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +C03524 InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +C03524 InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-22 +C03525 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1[NH3+])C([O-])=O C11H19NO9 0 Marvin 26.1 7 2026-09-22 +C03525 InChI InChI=1S/C11H19NO9/c1-4(13)20-3-6(15)8(16)9-7(12)5(14)2-11(19,21-9)10(17)18/h5-9,14-16,19H,2-3,12H2,1H3,(H,17,18)/t5-,6+,7+,8+,9+,11?/m0/s1 C11H19NO9 0 Marvin 26.1 7 2026-09-22 +C03525 InChIKey BJOZNDRNJJZHPZ-LUWBGTNYSA-N Marvin 26.1 7 2026-09-22 +C03527 SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-22 +C03527 InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-22 +C03527 InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03529 SMILE [*]NC(=O)[C@H](CC(=O)c1ccccc1NC=O)NC([*])=O C12H11N3O4R2 0 Marvin 26.1 7 2026-09-22 +C03536 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccnc1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-22 +C03536 InChI InChI=1S/C9H13N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,5-9,12-13H,4H2,(H-,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H12N2O7P -1 Marvin 26.1 7 2026-09-22 +C03536 InChIKey HOIOQWNHWWQJPL-FNCVBFRFSA-M Marvin 26.1 7 2026-09-22 +C03537 SMILE CC(=O)SCC[NH3+] C4H10NOS 1 Marvin 26.1 7 2026-09-22 +C03537 InChI InChI=1S/C4H9NOS/c1-4(6)7-3-2-5/h2-3,5H2,1H3/p+1 C4H10NOS 1 Marvin 26.1 7 2026-09-22 +C03537 InChIKey YBWLIIDAKFNRBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C03539 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +C03539 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +C03539 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-22 +C03546 SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03546 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03546 InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-22 +C03548 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +C03548 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-22 +C03548 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-22 +C03557 SMILE [NH3+]CCP(O)([O-])=O C2H8NO3P 0 Marvin 26.1 7 2026-09-22 +C03557 InChI InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) C2H8NO3P 0 Marvin 26.1 7 2026-09-22 +C03557 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03561 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03561 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03561 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-22 +C03564 SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +C03564 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +C03564 InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03566 SMILE [NH3+]C1CC(O)C([NH3+])OC1OC1C([NH3+])CC([NH3+])C(OC2OC(CO)C(O)C([NH3+])C2OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)C1O C22H47N5O15PR 4 Marvin 26.1 7 2026-09-22 +C03567 SMILE Oc1ccc(C2COc3cc(O)ccc3C2=O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C03567 InChI InChI=1S/C15H12O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,16-18H,7H2 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C03567 InChIKey WBOWBLGZAXVREM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03568 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +C03568 InChI InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2S -3 Marvin 26.1 7 2026-09-22 +C03568 InChIKey SGNZKKOMSOPYFR-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C03569 SMILE Oc1cccc(c1O)-c1ccccc1O C12H10O3 0 Marvin 26.1 7 2026-09-22 +C03569 InChI InChI=1S/C12H10O3/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,13-15H C12H10O3 0 Marvin 26.1 7 2026-09-22 +C03569 InChIKey USBNIYMZDQVDSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03570 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C03570 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C03570 InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-22 +C03571 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C03571 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C03571 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03572 SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-22 +C03572 InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-22 +C03572 InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-22 +C03573 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[*] C6H11O5R 0 Marvin 26.1 7 2026-09-22 +C03574 SMILE [O-]C=[NH+]c1ccccc1C=O C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C03574 InChI InChI=1S/C8H7NO2/c10-5-7-3-1-2-4-8(7)9-6-11/h1-6H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C03574 InChIKey PVIMSPYDDGDCTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03575 SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-22 +C03575 InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-22 +C03575 InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03576 SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +C03576 InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +C03576 InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03577 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +C03577 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +C03577 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-22 +C03578 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8R 0 Marvin 26.1 7 2026-09-22 +C03579 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-22 +C03579 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-22 +C03579 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-22 +C03580 SMILE C[NH2+][C@@H]1[C@H](O)[C@H]([NH2+]C)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C24H37N7O13P 1 Marvin 26.1 7 2026-09-22 +C03580 InChI InChI=1S/C24H36N7O13P/c1-8-4-10(32)24(36)23(40-8)42-19-17(43-24)11(26-2)15(34)12(27-3)18(19)44-45(37,38)39-5-9-14(33)16(35)22(41-9)31-7-30-13-20(25)28-6-29-21(13)31/h6-9,11-12,14-19,22-23,26-27,33-36H,4-5H2,1-3H3,(H,37,38)(H2,25,28,29)/p+1/t8-,9-,11+,12-,14-,15-,16-,17-,18+,19+,22-,23+,24+/m1/s1 C24H37N7O13P 1 Marvin 26.1 7 2026-09-22 +C03580 InChIKey YWELMMKQVLJFMW-QEYXCPIGSA-O Marvin 26.1 7 2026-09-22 +C03582 SMILE Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1 C14H12O3 0 Marvin 26.1 7 2026-09-22 +C03582 InChI InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ C14H12O3 0 Marvin 26.1 7 2026-09-22 +C03582 InChIKey LUKBXSAWLPMMSZ-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-22 +C03626 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +C03629 SMILE NOP([O-])([O-])=O H2NO4P -2 Marvin 26.1 7 2026-09-22 +C03629 InChI InChI=1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/p-2 H2NO4P -2 Marvin 26.1 7 2026-09-22 +C03629 InChIKey JZTPOMIFAFKKSK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03630 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-22 +C03630 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-22 +C03630 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +C03631 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H51NO8PR 0 Marvin 26.1 7 2026-09-22 +C03632 SMILE 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InChI=1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 C8H6ClN 0 Marvin 26.1 7 2026-09-22 +C03679 InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03680 SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C03680 InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C03680 InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03681 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-22 +C03681 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +C03681 InChIKey XMRPGKVKISIQBV-BJMCWZGWSA-N Marvin 26.1 7 2026-09-22 +C03682 SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C03682 InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C03682 InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03683 SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-22 +C03683 InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-22 +C03683 InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-22 +C03684 SMILE CC(=O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +C03684 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h4,12H,2H2,1H3,(H4,10,11,13,14,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +C03684 InChIKey WBJZXBUVECZHCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03685 SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03685 InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C03685 InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +C03686 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-22 +C03686 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-22 +C03686 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-22 +C03690 SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-22 +C03690 InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-22 +C03690 InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03691 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](C[C@H](O)[C@H]1N=C([O-])CO)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C20H27N4O17P -4 Marvin 26.1 7 2026-09-22 +C03691 InChI InChI=1S/C20H31N4O17P/c21-10-1-2-24(19(35)22-10)17-15(32)14(31)9(39-17)6-38-42(36,37)41-20(18(33)34)3-7(27)12(23-11(29)5-26)16(40-20)13(30)8(28)4-25/h1-2,7-9,12-17,25-28,30-32H,3-6H2,(H,23,29)(H,33,34)(H,36,37)(H2,21,22,35)/p-4/t7-,8+,9+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O17P -4 Marvin 26.1 7 2026-09-22 +C03691 InChIKey HOEWKBQADMRCLO-UIUGZIMDSA-J Marvin 26.1 7 2026-09-22 +C03692 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C11H16O10R2 0 Marvin 26.1 7 2026-09-22 +C03693 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C03693 InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C03693 InChIKey RWHOZGRAXYWRNX-RWOPYEJCSA-J Marvin 26.1 7 2026-09-22 +C03701 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC([*])=O C25H46NO8R 0 Marvin 26.1 7 2026-09-22 +C03702 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2R2 1 Marvin 26.1 7 2026-09-22 +C03703 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +C03703 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +C03703 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C03706 SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +C03707 SMILE CC(=O)O[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +C03709 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-22 +C03709 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-22 +C03709 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-22 +C03710 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +C03710 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +C03710 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03711 SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C03711 InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C03711 InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C03712 SMILE OC(=NCCC[C@H](N=C(O)c1ccccc1)C([O-])=O)c1ccccc1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C03712 InChI InChI=1S/C19H20N2O4/c22-17(14-8-3-1-4-9-14)20-13-7-12-16(19(24)25)21-18(23)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,20,22)(H,21,23)(H,24,25)/p-1/t16-/m0/s1 C19H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C03712 InChIKey NTRBNFOLBJWRAO-INIZCTEOSA-M Marvin 26.1 7 2026-09-22 +C03715 SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6PR -2 Marvin 26.1 7 2026-09-22 +C03716 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-22 +C03716 InChI InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-22 +C03716 InChIKey MAIRDOOJJIGWBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03717 SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +C03717 InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +C03717 InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03719 SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +C03719 InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +C03719 InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03721 SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H9N2O6R2S -1 Marvin 26.1 7 2026-09-22 +C03722 SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +C03722 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +C03722 InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03723 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2R -2 Marvin 26.1 7 2026-09-22 +C03724 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +C03724 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +C03724 InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-22 +C03725 SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +C03725 InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-10(17)4-5-15-12(19)11(18)13(2,3)8-23-24(20,21)22/h11,18H,4-8H2,1-3H3,(H,14,17)(H,15,19)(H2,20,21,22)/p-3/t11-/m0/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +C03725 InChIKey AJFWMDFTVVFMHY-NSHDSACASA-K Marvin 26.1 7 2026-09-22 +C03726 SMILE [NH3+][C@@H](CS([*])=O)C([O-])=O C3H6NO3RS 0 Marvin 26.1 7 2026-09-22 +C03727 SMILE [NH3+][C@@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +C03727 InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +C03727 InChIKey GBFLZEXEOZUWRN-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C03731 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +C03731 InChI InChI=1S/C21H40N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h4-18,26,29,31-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 +C03731 InChIKey BFUAJTIVTIKBSB-GOUKQLAUSA-O Marvin 26.1 7 2026-09-22 +C03733 SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +C03733 InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +C03733 InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-22 +C03734 SMILE [NH3+][C@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +C03734 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m1/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +C03734 InChIKey YHMNHCAJNORJNE-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +C03735 SMILE O[C@H]1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03735 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C03735 InChIKey NBSCHQHZLSJFNQ-IHVYINHVSA-L Marvin 26.1 7 2026-09-22 +C03736 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03736 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03736 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-22 +C03737 SMILE O[C@@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03737 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03737 InChIKey ILXHFXFPPZGENN-KKQCNMDGSA-L Marvin 26.1 7 2026-09-22 +C03738 SMILE C[C@@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 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InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C03742 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +C03743 SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-22 +C03743 InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-22 +C03743 InChIKey RDJUHLUBPADHNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03747 SMILE CC(=O)C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03747 InChI InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16?,17-,18+,19+,20-,21+/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03747 InChIKey BFZHCUBIASXHPK-ODYOLWGQSA-N Marvin 26.1 7 2026-09-22 +C03748 SMILE CC(=O)C1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03748 InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19?,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C03748 InChIKey LOVNYFVWYTXDRE-LPCOOGKISA-N Marvin 26.1 7 2026-09-22 +C03750 SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +C03750 InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +C03750 InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03752 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C6H13NO6 0 Marvin 26.1 7 2026-09-22 +C03752 InChI InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 C6H13NO6 0 Marvin 26.1 7 2026-09-22 +C03752 InChIKey UFYKDFXCZBTLOO-TXICZTDVSA-N Marvin 26.1 7 2026-09-22 +C03753 SMILE ClC1=CC(=O)c2ccccc2C1=O C10H5ClO2 0 Marvin 26.1 7 2026-09-22 +C03753 InChI InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H C10H5ClO2 0 Marvin 26.1 7 2026-09-22 +C03753 InChIKey CCTJHVLTAJTPBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03754 SMILE CC(C)C(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-22 +C03754 InChI InChI=1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-22 +C03754 InChIKey NFNSOHPYYIZPLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03755 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H44N7O11 3 Marvin 26.1 7 2026-09-22 +C03755 InChI InChI=1S/C21H41N7O11/c1-5-6(3-29)16(38-18-10(26-2)14(34)11(31)7(4-30)37-18)19(36-5)39-17-9(28-21(24)25)12(32)8(27-20(22)23)13(33)15(17)35/h5-19,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,17+,18-,19-/m0/s1 C21H44N7O11 3 Marvin 26.1 7 2026-09-22 +C03755 InChIKey RUQATQQNXCPTLL-PQMJGINDSA-Q Marvin 26.1 7 2026-09-22 +C03757 SMILE OC(C#N)c1ccc(O)c(O)c1 C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C03757 InChI InChI=1S/C8H7NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C03757 InChIKey CRISWXPNFWRXSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03758 SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +C03758 InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +C03758 InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C03761 SMILE CC(O)(CC([O-])=O)CC([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +C03761 InChI InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-22 +C03761 InChIKey NPOAOTPXWNWTSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03762 SMILE [O-]C(=O)C(=O)Cn1cc[nH+]c1 C6H6N2O3 0 Marvin 26.1 7 2026-09-22 +C03762 InChI InChI=1S/C6H6N2O3/c9-5(6(10)11)3-8-2-1-7-4-8/h1-2,4H,3H2,(H,10,11) C6H6N2O3 0 Marvin 26.1 7 2026-09-22 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7 2026-09-22 +C03767 InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03768 SMILE [O-]C(=O)Cc1ccc([*])cc1 C8H6O2R -1 Marvin 26.1 7 2026-09-22 +C03771 SMILE NC(=[NH2+])NCCCC(=O)C([O-])=O C6H11N3O3 0 Marvin 26.1 7 2026-09-22 +C03771 InChI InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) C6H11N3O3 0 Marvin 26.1 7 2026-09-22 +C03771 InChIKey ARBHXJXXVVHMET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03772 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +C03772 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +C03772 InChIKey RAJWOBJTTGJROA-QJISAEMRSA-N Marvin 26.1 7 2026-09-22 +C03773 SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7R 0 Marvin 26.1 7 2026-09-22 +C03776 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +C03776 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +C03776 InChIKey NELQYZRSPDCGRQ-XZBKPIIZSA-M Marvin 26.1 7 2026-09-22 +C03779 SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-22 +C03779 InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-22 +C03779 InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C03782 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +C03782 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +C03782 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +C03783 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C03783 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C03783 InChIKey YMJBYRVFGYXULK-DVKNGEFBSA-M Marvin 26.1 7 2026-09-22 +C03785 SMILE O[C@@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C03785 InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4+,5+,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C03785 InChIKey RNBGYGVWRKECFJ-OEXCPVAWSA-J Marvin 26.1 7 2026-09-22 +C03786 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2R -2 Marvin 26.1 7 2026-09-22 +C03788 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C03789 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1NS([O-])(=O)=O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +C03789 InChI InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +C03789 InChIKey DQTRACMFIGDHSN-IVMDWMLBSA-L Marvin 26.1 7 2026-09-22 +C03790 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C03790 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C03790 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +C03792 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6R 0 Marvin 26.1 7 2026-09-22 +C03793 SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +C03793 InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +C03793 InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C03794 SMILE 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InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +C03850 InChIKey AEOBEOJCBAYXBA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C03851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +C03851 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +C03851 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +C03852 SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-22 +C03852 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17+,18?,19?/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 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OC[C@H]1O[C@](O)(COC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C03857 InChI InChI=1S/C12H22O11/c13-1-5-7(15)10(18)12(20,22-5)4-21-2-6-8(16)9(17)11(19,3-14)23-6/h5-10,13-20H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C03857 InChIKey IDZUORIWVBRHPH-TWOHWVPZSA-N Marvin 26.1 7 2026-09-22 +C03858 SMILE CCCCCCCCCCCCCCCC(O)C([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H50NO7 1 Marvin 26.1 7 2026-09-22 +C03858 InChI InChI=1S/C24H49NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h18-24,26-30H,2-17,25H2,1H3/p+1/t18?,19?,20-,21-,22+,23-,24-/m1/s1 C24H50NO7 1 Marvin 26.1 7 2026-09-22 +C03858 InChIKey FIFSBOWKHSUGDL-QXOUKQTJSA-O Marvin 26.1 7 2026-09-22 +C03860 SMILE CN(CCC([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +C03860 InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9?,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +C03860 InChIKey REIIQZAQCCFGIJ-LBLJTAPMSA-M Marvin 26.1 7 2026-09-22 +C03861 SMILE O=C1C=C2Oc3ccccc3OC2=CC1=O C12H6O4 0 Marvin 26.1 7 2026-09-22 +C03861 InChI InChI=1S/C12H6O4/c13-7-5-11-12(6-8(7)14)16-10-4-2-1-3-9(10)15-11/h1-6H C12H6O4 0 Marvin 26.1 7 2026-09-22 +C03861 InChIKey OEZWQQMRIGCJRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03864 SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-22 +C03864 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-22 +C03864 InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +C03865 SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-22 +C03865 InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-22 +C03865 InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C03868 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-22 +C03868 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14+,15-,16+ C16H19NO7 0 Marvin 26.1 7 2026-09-22 +C03868 InChIKey XUACNUJFOIKYPQ-HUSLANRSSA-N Marvin 26.1 7 2026-09-22 +C03870 SMILE C[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +C03870 InChI InChI=1S/C27H30O15/c1-8-19(33)22(36)24(38)27(39-8)42-26-23(37)20(34)16(7-28)41-25(26)18-13(32)6-15-17(21(18)35)12(31)5-14(40-15)9-2-3-10(29)11(30)4-9/h2-6,8,16,19-20,22-30,32-38H,7H2,1H3/p-2/t8-,16+,19-,20+,22+,23-,24+,25-,26+,27?/m0/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +C03870 InChIKey IUYFTHKQEWZTHY-LQQQXCKLSA-L Marvin 26.1 7 2026-09-22 +C03871 SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +C03871 InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +C03871 InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C03872 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +C03872 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +C03872 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C03873 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8PR 0 Marvin 26.1 7 2026-09-22 +C03874 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](NC([*])=O)C(=O)N[*] C5H7N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C03875 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C03878 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C03878 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C03878 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-22 +C03879 SMILE CC(=O)N[C@@H]1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +C03882 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C03882 InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C03882 InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-22 +C03884 SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +C03884 InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-22 +C03887 InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C03888 SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +C03888 InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +C03888 InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03889 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8PR 0 Marvin 26.1 7 2026-09-22 +C03890 SMILE [NH3+]C(CSSCC(NC(=O)C(CC([O-])=O)NC(=O)C(CCC([O-])=O)[NH2+][*])C([O-])=O)C([O-])=O C15H21N4O10RS2 -2 Marvin 26.1 7 2026-09-22 +C03892 SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2R2 -3 Marvin 26.1 7 2026-09-22 +C03894 SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-22 +C03894 InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-22 +C03894 InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C03895 SMILE C[S@](=O)CC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O3R2S 0 Marvin 26.1 7 2026-09-22 +C03897 SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +C03897 InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +C03897 InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C03898 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +C03898 InChI InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +C03898 InChIKey OHGDJKUWKHBWFH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C03899 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8RS -1 Marvin 26.1 7 2026-09-22 +C03900 SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +C03900 InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +C03900 InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C03901 SMILE [O-]C(=O)C1CSCC[NH2+]1 C5H9NO2S 0 Marvin 26.1 7 2026-09-22 +C03901 InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C5H9NO2S 0 Marvin 26.1 7 2026-09-22 +C03901 InChIKey JOKIQGQOKXGHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C03906 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03906 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C03906 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-22 +C03910 SMILE CC(C)[C@@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]1C C29H48O2 0 Marvin 26.1 7 2026-09-22 +C03910 InChI InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +C03910 InChIKey XUBCLKHKJZCPFZ-UMKPQZCOSA-N Marvin 26.1 7 2026-09-22 +C03912 SMILE [O-]C(=O)[C@@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +C03912 InChI 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CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C04047 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C04047 InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-22 +C04049 SMILE CC(O)(CC([O-])=O)CC(=O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-22 +C04049 InChI InChI=1S/C7H10O6/c1-7(13,3-5(9)10)2-4(8)6(11)12/h13H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O6 -2 Marvin 26.1 7 2026-09-22 +C04049 InChIKey VSMPEEWSBJTSLD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04050 SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-22 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IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-22 +C04054 SMILE [Co+].CC(CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +C04054 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +C04054 InChIKey CZOAGDFHXVBGHF-RTTVZNRNSA-K Marvin 26.1 7 2026-09-22 +C04056 SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-22 +C04056 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-22 +C04056 InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-22 +C04058 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 +C04058 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 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O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C04064 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +C04064 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-22 +C04067 SMILE CCOC(=O)C(C)C(=O)C(=O)OCC C9H14O5 0 Marvin 26.1 7 2026-09-22 +C04067 InChI InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 C9H14O5 0 Marvin 26.1 7 2026-09-22 +C04067 InChIKey OQOCQBJWOCRPQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04068 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-22 +C04068 InChI 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Marvin 26.1 7 2026-09-22 +C04084 InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +C04084 InChIKey LCXMRSLFWMMCAS-GAYSYORFSA-N Marvin 26.1 7 2026-09-22 +C04087 SMILE Cn1c[nH+]c(C[C@H](NC([*])=O)C(=O)N[*])c1 C8H11N4O2R2 1 Marvin 26.1 7 2026-09-22 +C04088 SMILE CCCCCCCCCCCCCCCCCC(=O)S[*] C18H35ORS 0 Marvin 26.1 7 2026-09-22 +C04089 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C04089 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,9-,10+,11-,12-,13-,14-/m1/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C04089 InChIKey DDWGQQADOIMFOI-JPHISPRKSA-K Marvin 26.1 7 2026-09-22 +C04091 SMILE 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7 2026-09-22 +C04101 InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-22 +C04101 InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-22 +C04102 SMILE CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +C04102 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +C04102 InChIKey ASWBNKHCZGQVJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04103 SMILE CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H53O8 -1 Marvin 26.1 7 2026-09-22 +C04103 InChI 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C7H5O8 -3 Marvin 26.1 7 2026-09-22 +C04115 InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-22 +C04115 InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C04116 SMILE [*]c1ccc(CC#N)cc1 C8H6NR 0 Marvin 26.1 7 2026-09-22 +C04118 SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC C20H23NO4 0 Marvin 26.1 7 2026-09-22 +C04118 InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-22 +C04118 InChIKey KDFKJOFJHSVROC-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +C04121 SMILE OC[C@@H](O)[C@H]1O[C@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +C04121 InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +C04121 InChIKey YWWJKULNWGRYAS-UOVSKDHASA-K Marvin 26.1 7 2026-09-22 +C04122 SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C04122 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C04122 InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +C04125 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C04126 SMILE C[C@@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C04126 InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +C04126 InChIKey YBOLZUJJGUZUDC-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C04128 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C04130 SMILE CCCCC(NC(C)=O)([N+]#N)C(=O)OC C9H16N3O3 1 Marvin 26.1 7 2026-09-22 +C04130 InChI InChI=1S/C9H15N3O3/c1-4-5-6-9(12-10,8(14)15-3)11-7(2)13/h4-6H2,1-3H3/p+1 C9H16N3O3 1 Marvin 26.1 7 2026-09-22 +C04130 InChIKey RTAWYPPHIMOINL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C04132 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C04132 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C04132 InChIKey WJFVEEAIYIOATH-FMDGEEDCSA-L Marvin 26.1 7 2026-09-22 +C04133 SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-22 +C04133 InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +C04138 InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C04141 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C04142 SMILE COC(=O)CC[C@H](NC([*])=O)C(=O)N[*] C7H10N2O4R2 0 Marvin 26.1 7 2026-09-22 +C04144 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +C04144 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +C04144 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-22 +C04145 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +C04145 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +C04145 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-22 +C04146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C04146 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C04146 InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-22 +C04147 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C04147 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C04147 InChIKey QIGJYVCQYDKYDW-WPMDEUETSA-N Marvin 26.1 7 2026-09-22 +C04148 SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1ccccc1)C([O-])=O C13H13N2O4 -3 Marvin 26.1 7 2026-09-22 +C04148 InChI InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/p-3/t10-/m0/s1 C13H13N2O4 -3 Marvin 26.1 7 2026-09-22 +C04148 InChIKey JFLIEFSWGNOPJJ-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +C04149 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3R2 0 Marvin 26.1 7 2026-09-22 +C04150 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-22 +C04150 InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-22 +C04150 InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-22 +C04164 SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O7 0 Marvin 26.1 7 2026-09-22 +C04164 InChI InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 C15H18O7 0 Marvin 26.1 7 2026-09-22 +C04164 InChIKey CJGRGYBLAHPYOM-HOLMNUNMSA-N Marvin 26.1 7 2026-09-22 +C04165 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H30O6 0 Marvin 26.1 7 2026-09-22 +C04165 InChI InChI=1S/C16H30O6/c1-8(2)10-5-4-9(3)6-11(10)21-16-15(20)14(19)13(18)12(7-17)22-16/h8-20H,4-7H2,1-3H3/t9-,10+,11+,12-,13-,14+,15-,16-/m1/s1 C16H30O6 0 Marvin 26.1 7 2026-09-22 +C04165 InChIKey GZSDZJZIZBGBON-YRDUFCKGSA-N Marvin 26.1 7 2026-09-22 +C04166 SMILE CC(O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-22 +C04166 InChI InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+ C13H20O3 0 Marvin 26.1 7 2026-09-22 +C04166 InChIKey KPQMCAKZRXOZLB-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C04167 SMILE O[C@@H]1[C@@H](O)c2cccc3cccc1c23 C12H10O2 0 Marvin 26.1 7 2026-09-22 +C04167 InChI InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1 C12H10O2 0 Marvin 26.1 7 2026-09-22 +C04167 InChIKey ARGFAPRYULRPAN-RYUDHWBXSA-N Marvin 26.1 7 2026-09-22 +C04170 SMILE C\C=C(/C)C(=O)O[C@H]1CC[NH+]2C[C@@H]3C[C@H](CN4[C@@H]3CCCC4=O)[C@@H]2C1 C20H31N2O3 1 Marvin 26.1 7 2026-09-22 +C04170 InChI InChI=1S/C20H30N2O3/c1-3-13(2)20(24)25-16-7-8-21-11-14-9-15(18(21)10-16)12-22-17(14)5-4-6-19(22)23/h3,14-18H,4-12H2,1-2H3/p+1/b13-3+/t14-,15+,16-,17+,18-/m0/s1 C20H31N2O3 1 Marvin 26.1 7 2026-09-22 +C04170 InChIKey UPVPJQNTGLTBPC-ILQGDWHLSA-O Marvin 26.1 7 2026-09-22 +C04171 SMILE O[C@H]1C=CC=C([C@@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04171 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04171 InChIKey INCSWYKICIYAHB-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +C04175 SMILE O[C@H]1C[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O10P2 -4 Marvin 26.1 7 2026-09-22 +C04175 InChI InChI=1S/C5H12O10P2/c6-3-1-5(15-17(10,11)12)14-4(3)2-13-16(7,8)9/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)/p-4/t3-,4+,5+/m0/s1 C5H8O10P2 -4 Marvin 26.1 7 2026-09-22 +C04175 InChIKey GBXLSZYXQQKEER-VPENINKCSA-J Marvin 26.1 7 2026-09-22 +C04178 SMILE [O-]c1c(Br)cc(cc1Br)C#N C7H2Br2NO -1 Marvin 26.1 7 2026-09-22 +C04178 InChI InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2Br2NO -1 Marvin 26.1 7 2026-09-22 +C04178 InChIKey UPMXNNIRAGDFEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04180 SMILE CCCCCC\C=C/CC(=O)S[*] C10H17ORS 0 Marvin 26.1 7 2026-09-22 +C04181 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C04181 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C04181 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04185 SMILE Oc1cc2cc([nH]c2cc1O)C([O-])=O C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C04185 InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C04185 InChIKey YFTGOBNOJKXZJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04186 SMILE O\C(=C\C=C(\CC([O-])=O)C([O-])=O)C([O-])=O C8H5O7 -3 Marvin 26.1 7 2026-09-22 +C04186 InChI InChI=1S/C8H8O7/c9-5(8(14)15)2-1-4(7(12)13)3-6(10)11/h1-2,9H,3H2,(H,10,11)(H,12,13)(H,14,15)/p-3/b4-1-,5-2+ C8H5O7 -3 Marvin 26.1 7 2026-09-22 +C04186 InChIKey HJIBROWPWNLWHX-AGRHYVPTSA-K Marvin 26.1 7 2026-09-22 +C04187 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-22 +C04187 InChI InChI=1S/C10H17N3O10P2/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H2,11,12,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H13N3O10P2 -4 Marvin 26.1 7 2026-09-22 +C04187 InChIKey SHFOWZBOBJJZAP-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +C04188 SMILE CSC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +C04188 InChI InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +C04188 InChIKey JTFITTQBRJDSTL-KVTDHHQDSA-L Marvin 26.1 7 2026-09-22 +C04191 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C04191 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C04191 InChIKey ISHZQVDNXXXTHD-GOUKQLAUSA-O Marvin 26.1 7 2026-09-22 +C04193 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4ccccc4C3=O)c3ccccc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C26H28O12 0 Marvin 26.1 7 2026-09-22 +C04193 InChI InChI=1S/C26H28O12/c27-14-10-34-25(21(32)18(14)29)35-11-16-19(30)20(31)22(33)26(37-16)38-24-17(28)13-8-4-5-9-15(13)36-23(24)12-6-2-1-3-7-12/h1-9,14,16,18-22,25-27,29-33H,10-11H2/t14-,16-,18+,19+,20+,21-,22-,25+,26+/m1/s1 C26H28O12 0 Marvin 26.1 7 2026-09-22 +C04193 InChIKey QBUWNMMELNULIT-SPIUOQJESA-N Marvin 26.1 7 2026-09-22 +C04194 SMILE 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OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +C04199 InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +C04199 InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-22 +C04201 SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +C04201 InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +C04201 InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +C04202 SMILE CCOC([*])=O C3H5O2R 0 Marvin 26.1 7 2026-09-22 +C04203 SMILE CN(C)c1ccc(N)cc1 C8H12N2 0 Marvin 26.1 7 2026-09-22 +C04203 InChI InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-22 +C04203 InChIKey BZORFPDSXLZWJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04204 SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04204 InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04204 InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C04205 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +C04205 InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +C04205 InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04207 SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +C04207 InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +C04207 InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04208 SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-22 +C04208 InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-22 +C04208 InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04209 SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +C04209 InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +C04209 InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C04210 SMILE C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +C04210 InChI InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +C04210 InChIKey DEGCDQUOHKYOQM-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +C04211 SMILE [NH3+][C@@H](CCCCN=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H20N3O3 -1 Marvin 26.1 7 2026-09-22 +C04211 InChI InChI=1S/C16H21N3O3/c17-13(16(21)22)6-3-4-8-18-15(20)9-11-10-19-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,19H,3-4,6,8-9,17H2,(H,18,20)(H,21,22)/p-1/t13-/m0/s1 C16H20N3O3 -1 Marvin 26.1 7 2026-09-22 +C04211 InChIKey FKIGOUKDKBOZID-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +C04212 SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +C04215 SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC(=O)CCCCCCCCC([*])=C C15H23O8PR3 -1 Marvin 26.1 7 2026-09-22 +C04216 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +C04216 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +C04216 InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-22 +C04217 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +C04217 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +C04217 InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-22 +C04218 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C44H82O13 0 Marvin 26.1 7 2026-09-22 +C04218 InChI InChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(46)32(28-26-24-22-20-18-16-14-12-10-8-6-4-2)42(53)54-31-35-37(48)39(50)41(52)44(56-35)57-43-40(51)38(49)36(47)34(30-45)55-43/h13,15,32-41,43-52H,3-12,14,16-31H2,1-2H3/b15-13+/t32?,33?,34-,35-,36-,37-,38+,39+,40-,41-,43-,44-/m1/s1 C44H82O13 0 Marvin 26.1 7 2026-09-22 +C04218 InChIKey DIYJLQPZULMTGY-HNBCZZSGSA-N Marvin 26.1 7 2026-09-22 +C04219 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)C(O)C(O)C2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C04219 InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6?,7-,8?,9?,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C04219 InChIKey CZMRCDWAGMRECN-VGJZKMFDSA-N Marvin 26.1 7 2026-09-22 +C04221 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-22 +C04221 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-22 +C04221 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +C04223 SMILE CC(=O)\C=C\C1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-22 +C04223 InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+ C13H18O3 0 Marvin 26.1 7 2026-09-22 +C04223 InChIKey JJRYPZMXNLLZFH-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C04225 SMILE C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +C04225 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-22 +C04225 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-22 +C04226 SMILE [O-]C(=O)C1=CN=C([O-])CC1 C6H5NO3 -2 Marvin 26.1 7 2026-09-22 +C04226 InChI InChI=1S/C6H7NO3/c8-5-2-1-4(3-7-5)6(9)10/h3H,1-2H2,(H,7,8)(H,9,10)/p-2 C6H5NO3 -2 Marvin 26.1 7 2026-09-22 +C04226 InChIKey SDKCWSUZEUBWLP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04227 SMILE [NH3+]C[C@H](O)c1ccc(O)cc1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +C04234 InChIKey UJTMIRNFEXKGMS-ZMIZWQJLSA-K Marvin 26.1 7 2026-09-22 +C04235 SMILE [*]SC(=O)CC#C[*] C4H2OR2S 0 Marvin 26.1 7 2026-09-22 +C04236 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C04236 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C04236 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +C04237 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C04237 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C04237 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04242 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-22 +C04242 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-22 +C04242 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +C04244 SMILE CC(O)C(=O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C04244 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C04244 InChIKey HKCYZTKHPLJZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04245 SMILE CC(C)CC([NH3+])C([O-])=O.[NH3+]C(Cc1ccccc1)C([O-])=O.[NH3+]C(Cc1ccc(O)cc1)C([O-])=O.[NH3+]C(Cc1c[nH]c2ccccc12)C([O-])=O C35H47N5O9 0 Marvin 26.1 7 2026-09-22 +C04245 InChI InChI=1S/C11H12N2O2.C9H11NO3.C9H11NO2.C6H13NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;10-8(9(11)12)6-7-4-2-1-3-5-7;1-4(2)3-5(7)6(8)9/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9) C35H47N5O9 0 Marvin 26.1 7 2026-09-22 +C04245 InChIKey OCPCGTMWPUCGIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04246 SMILE C\C=C\C(=O)S[*] C4H5ORS 0 Marvin 26.1 7 2026-09-22 +C04247 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11R 0 Marvin 26.1 7 2026-09-22 +C04248 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C17H28NO17PR2 0 Marvin 26.1 7 2026-09-22 +C04251 SMILE CC1=C2CC(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@@H]1[C@@]1(CO)[C@H](CC([O-])=O)OC(C)(C)[C@@H]1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-22 +C04251 InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2/t16-,18-,19-,23-,25+,26+/m0/s1 C26H32O9 -2 Marvin 26.1 7 2026-09-22 +C04251 InChIKey BQKCYOXFBVKBDA-DYNITIQCSA-L Marvin 26.1 7 2026-09-22 +C04255 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C04255 InChI InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C04255 InChIKey WJFVEEAIYIOATH-JAJWTYFOSA-L Marvin 26.1 7 2026-09-22 +C04256 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04256 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04256 InChIKey FZLJPEPAYPUMMR-RTRLPJTCSA-K Marvin 26.1 7 2026-09-22 +C04257 SMILE CC([O-])=N[C@@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04257 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04257 InChIKey BRGMHAYQAZFZDJ-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-22 +C04259 SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +C04259 InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +C04259 InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C04261 SMILE [O-]P([O-])(=O)n1cncc1C[C@H](NC([*])=O)C(=O)N[*] C7H7N4O5PR2 -2 Marvin 26.1 7 2026-09-22 +C04262 SMILE [O-]P([O-])(=O)n1cnc(C[C@H](NC([*])=O)C(=O)N[*])c1 C7H7N4O5PR2 -2 Marvin 26.1 7 2026-09-22 +C04264 SMILE [O-]C(=O)C(=O)CSc1ccc(Br)cc1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-22 +C04264 InChI InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-22 +C04264 InChIKey QJDFZNIKGFGPCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04265 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C28H52O12 0 Marvin 26.1 7 2026-09-22 +C04265 InChI InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(30)37-17-19-22(32)24(34)26(36)28(39-19)40-27-25(35)23(33)21(31)18(16-29)38-27/h18-19,21-29,31-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H52O12 0 Marvin 26.1 7 2026-09-22 +C04265 InChIKey VNHFMAKRYDWMAF-FJUFGMPQSA-N Marvin 26.1 7 2026-09-22 +C04268 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C04268 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C04268 InChIKey UIVJXHWSIFBBCY-LPGAPTBISA-L Marvin 26.1 7 2026-09-22 +C04271 SMILE Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +C04271 InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +C04271 InChIKey ODMIEGVTNZNSLD-WFASDCNBSA-N Marvin 26.1 7 2026-09-22 +C04272 SMILE CC(C)(O)[C@@H](O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-22 +C04272 InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1/t3-/m0/s1 C5H9O4 -1 Marvin 26.1 7 2026-09-22 +C04272 InChIKey JTEYKUFKXGDTEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C04273 SMILE 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C28H32O14 0 Marvin 26.1 7 2026-09-22 +C04275 InChIKey KQDOTXAUJBODDM-STUNQXDBSA-N Marvin 26.1 7 2026-09-22 +C04277 SMILE OC1=[NH+]CCCCCC([O-])=[NH+]CCCCC1 C12H23N2O2 1 Marvin 26.1 7 2026-09-22 +C04277 InChI InChI=1S/C12H22N2O2/c15-11-7-3-1-5-9-13-12(16)8-4-2-6-10-14-11/h1-10H2,(H,13,16)(H,14,15)/p+1 C12H23N2O2 1 Marvin 26.1 7 2026-09-22 +C04277 InChIKey HERSSAVMHCMYSQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C04280 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +C04280 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,5-,6- C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +C04280 InChIKey LXQDZCCPYLOHOJ-CDRYSYESSA-O Marvin 26.1 7 2026-09-22 +C04281 SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +C04281 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +C04281 InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +C04282 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +C04282 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +C04282 InChIKey AOMLMYXPXUTBQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04283 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +C04284 SMILE CCCCCCCc1cc(O)c2ccccc2[n+]1[O-] C16H21NO2 0 Marvin 26.1 7 2026-09-22 +C04284 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 C16H21NO2 0 Marvin 26.1 7 2026-09-22 +C04284 InChIKey NZPACTGCRWDXCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04285 SMILE Oc1c(Br)cc(CC(=O)C([O-])=O)cc1Br C9H5Br2O4 -1 Marvin 26.1 7 2026-09-22 +C04285 InChI InChI=1S/C9H6Br2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5Br2O4 -1 Marvin 26.1 7 2026-09-22 +C04285 InChIKey NJXFZTOQSMPMRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04286 SMILE [O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O C9H4N2O8 -2 Marvin 26.1 7 2026-09-22 +C04286 InChI InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C9H4N2O8 -2 Marvin 26.1 7 2026-09-22 +C04286 InChIKey AIXYOVZVCBPJAR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04287 SMILE O[C@@H]1CC(=O)C(=O)[C@H](O)[C@H]1O C6H8O5 0 Marvin 26.1 7 2026-09-22 +C04287 InChI InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4,6-7,9,11H,1H2/t2-,4+,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-22 +C04287 InChIKey SHFQRUVRUBHHRE-CJPQEGFPSA-N Marvin 26.1 7 2026-09-22 +C04290 SMILE CC(C)=CCc1cccc2[nH]cc(C[C@H]([NH3+])C([O-])=O)c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +C04290 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-14-15(11)12(9-18-14)8-13(17)16(19)20/h3-6,9,13,18H,7-8,17H2,1-2H3,(H,19,20)/t13-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +C04290 InChIKey MZSPRSJAOSKAAT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C04291 SMILE CN(C)c1ccc(cc1)\N=[N+](/[O-])c1ccccc1 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InChI=1S/C21H28O3/c1-12(22)15-6-7-16-17-5-4-13-10-14(23)8-9-20(13,3)21(17)18(24-21)11-19(15,16)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-22 +C04379 InChIKey FFMULFMLARAIRH-OUZKAEIWSA-N Marvin 26.1 7 2026-09-22 +C04382 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)COP([O-])([O-])=O C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C04382 InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-39-44(36,37)38)16(43-17-9(26-2)13(33)10(30)6(3-29)41-17)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +C04382 InChIKey SEGYNYCECWFUID-HZYVHMACSA-O Marvin 26.1 7 2026-09-22 +C04385 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@@H]1O C24H21O11 -1 Marvin 26.1 7 2026-09-22 +C04385 InChI InChI=1S/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/p-1/t15-,19-,20+,21-,24+/m1/s1 C24H21O11 -1 Marvin 26.1 7 2026-09-22 +C04385 InChIKey OHNRTHKUHQUYJX-XWXRQGFWSA-M Marvin 26.1 7 2026-09-22 +C04386 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](NC([*])=O)C(=O)N[*] C20H36N2O4R2 0 Marvin 26.1 7 2026-09-22 +C04387 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +C04390 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C04390 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C04390 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +C04391 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C04392 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(O)nc(O)nc23)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C20H22N8O23P4 -4 Marvin 26.1 7 2026-09-22 +C04392 InChI InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N8O23P4 -4 Marvin 26.1 7 2026-09-22 +C04392 InChIKey PNTZPNDMKHCLNV-MHARETSRSA-J Marvin 26.1 7 2026-09-22 +C04397 SMILE O[C@H]1CCN([C@@H]1C(=O)N[*])C([*])=O C6H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +C04398 SMILE O[C@@H]1C[C@H](N(C1)C([*])=O)C(=O)N[*] C6H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +C04399 SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +C04399 InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +C04399 InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +C04403 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-22 +C04403 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-22 +C04403 InChIKey IGWCSVFNNDSUBK-AHBBERBXSA-M Marvin 26.1 7 2026-09-22 +C04404 SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-22 +C04404 InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-22 +C04404 InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-22 +C04405 SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C04405 InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C04405 InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-22 +C04409 SMILE [NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +C04409 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1-,5-4- C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +C04409 InChIKey KACPVQQHDVBVFC-OIFXTYEKSA-M Marvin 26.1 7 2026-09-22 +C04411 SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C04411 InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C04411 InChIKey RNQHMTFBUSSBJQ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +C04415 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-22 +C04415 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3+/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-22 +C04415 InChIKey LJFYQZQUAULRDF-FDGSXQGBSA-M Marvin 26.1 7 2026-09-22 +C04416 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +C04416 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +C04416 InChIKey KKCUYJKFHVZXJO-AWKCEKCTSA-N Marvin 26.1 7 2026-09-22 +C04418 SMILE CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-22 +C04418 InChI InChI=1S/C20H20I2N2O5/c1-11(25)23-16(9-12-5-3-2-4-6-12)19(27)24-17(20(28)29)10-13-7-14(21)18(26)15(22)8-13/h2-8,16-17,26H,9-10H2,1H3,(H,23,25)(H,24,27)(H,28,29)/p-3/t16-,17-/m0/s1 C20H17I2N2O5 -3 Marvin 26.1 7 2026-09-22 +C04418 InChIKey DWIHCEZUWCRUES-IRXDYDNUSA-K Marvin 26.1 7 2026-09-22 +C04419 SMILE [O-]C(=O)N1C2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])C2NC1=O C18H26N5O6R2S -1 Marvin 26.1 7 2026-09-22 +C04420 SMILE OC[C@H]1O[C@@]2(CO)OC[C@]3(O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2[C@@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-22 +C04420 InChI InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-22 +C04420 InChIKey KSRQDWNGXKYIDO-IYDDCBTQSA-N Marvin 26.1 7 2026-09-22 +C04421 SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +C04421 InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +C04421 InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +C04422 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5R 0 Marvin 26.1 7 2026-09-22 +C04423 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N)n1cnc2c(O)ncnc12 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-22 +C04423 InChI InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-2/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H24N6O15P2 -2 Marvin 26.1 7 2026-09-22 +C04423 InChIKey DGVSIBCCYUVRNA-NNYOXOHSSA-L Marvin 26.1 7 2026-09-22 +C04424 SMILE CC(C)C(=O)SCCC(S)CCCCC(O)=N C12H23NO2S2 0 Marvin 26.1 7 2026-09-22 +C04424 InChI InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14) C12H23NO2S2 0 Marvin 26.1 7 2026-09-22 +C04424 InChIKey UEFURMXXHJCLJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04425 SMILE C[S+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-22 +C04425 InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27?/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-22 +C04425 InChIKey UOKVQQMBGVMXPU-CJPDYEHRSA-O Marvin 26.1 7 2026-09-22 +C04426 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-22 +C04426 InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16-/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-22 +C04426 InChIKey ITVFJXYJMFKBES-ACMLXWNCSA-I Marvin 26.1 7 2026-09-22 +C04427 SMILE CC([O-])=N[C@@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C04427 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16+/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C04427 InChIKey DZOGQXKQLXAPND-GWOJABOKSA-I Marvin 26.1 7 2026-09-22 +C04428 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C20H34NO16 -1 Marvin 26.1 7 2026-09-22 +C04428 InChI InChI=1S/C20H35NO16/c1-5(23)21-9-13(27)11(25)7(35-18(9)32)3-33-20-17(31)15(29)12(26)8(37-20)4-34-19-16(30)14(28)10(24)6(2-22)36-19/h6-20,22,24-32H,2-4H2,1H3,(H,21,23)/p-1/t6-,7-,8-,9-,10+,11-,12+,13-,14+,15+,16-,17-,18-,19+,20-/m1/s1 C20H34NO16 -1 Marvin 26.1 7 2026-09-22 +C04428 InChIKey DOTQRWNRHKNWIL-MOBJFDSMSA-M Marvin 26.1 7 2026-09-22 +C04431 SMILE [O-]C(=O)\C=C1\OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +C04431 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3+ C6H3O4 -1 Marvin 26.1 7 2026-09-22 +C04431 InChIKey AYFXPGXAZMFWNH-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +C04433 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-22 +C04433 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-22 +C04433 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +C04434 SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +C04434 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-22 +C04434 InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-22 +C04435 SMILE CC(C)C(=C)C\C=C(\C)C=O C10H16O 0 Marvin 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InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +C04442 InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-22 +C04443 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C04443 InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C04443 InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04444 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-22 +C04444 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-22 +C04444 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04445 SMILE [O-]C(=O)C1=NCCSC1 C5H6NO2S -1 Marvin 26.1 7 2026-09-22 +C04445 InChI 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InChI=1S/C21H43N7O18P2/c1-5-21(34,4-30)16(44-17-9(26-2)15(46-48(38,39)40)10(31)6(3-29)42-17)18(41-5)43-13-7(27-19(22)23)11(32)8(28-20(24)25)14(12(13)33)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)/p-1/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-,15-,16-,17-,18-,21+/m0/s1 C21H42N7O18P2 -1 Marvin 26.1 7 2026-09-22 +C04458 InChIKey CWOLTUKRSULKST-PNUZMXECSA-M Marvin 26.1 7 2026-09-22 +C04461 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H]1OP([O-])([O-])=O C8H12NO12P2 -5 Marvin 26.1 7 2026-09-22 +C04461 InChI InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-5/t4-,5-,6-,7-,8-/m1/s1 C8H12NO12P2 -5 Marvin 26.1 7 2026-09-22 +C04461 InChIKey WBYIPZVSBSKNQR-FMDGEEDCSA-I Marvin 26.1 7 2026-09-22 +C04462 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +C04462 InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +C04462 InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +C04465 SMILE CCCCCCCCCCCCCCC(C(O)CCCCCCC\C=C\CCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC\C=C\CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C76H142O15 0 Marvin 26.1 7 2026-09-22 +C04465 InChI InChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 C76H142O15 0 Marvin 26.1 7 2026-09-22 +C04465 InChIKey VTTNQXWXPJHFRB-DJPNOUAQSA-N Marvin 26.1 7 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[NH3+]CCOP([O-])(=O)OC[C@H](O)CO[*] C5H13NO6PR 0 Marvin 26.1 7 2026-09-22 +C04477 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C04477 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C04477 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-22 +C04478 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-22 +C04478 InChI InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,5-,6-,7-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-22 +C04478 InChIKey RTNBXJBOAIDPME-SHUUEZRQSA-K Marvin 26.1 7 2026-09-22 +C04479 SMILE O\C(=C\C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-22 +C04479 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1-,7-3+ C9H8O6 -2 Marvin 26.1 7 2026-09-22 +C04479 InChIKey RFENOVFRMPRRJI-AFCKVHGPSA-L Marvin 26.1 7 2026-09-22 +C04480 SMILE O\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04480 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1-,5-4- C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04480 InChIKey QTJJMXJJLLAWNP-OIFXTYEKSA-L Marvin 26.1 7 2026-09-22 +C04482 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C14H26N2O11PR2 1 Marvin 26.1 7 2026-09-22 +C04483 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C04483 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C04483 InChIKey KXGVEGMKQFWNSR-LLQZFEROSA-M Marvin 26.1 7 2026-09-22 +C04484 SMILE O\C(=C\C(=C/C=O)\C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04484 InChI InChI=1S/C7H6O6/c8-2-1-4(6(10)11)3-5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b4-1+,5-3+ C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04484 InChIKey YOMOLPRSDGXHCY-CLLRDSTBSA-L Marvin 26.1 7 2026-09-22 +C04485 SMILE CC(=O)OCCC#Cc1ccc(s1)-c1cccs1 C14H12O2S2 0 Marvin 26.1 7 2026-09-22 +C04485 InChI InChI=1S/C14H12O2S2/c1-11(15)16-9-3-2-5-12-7-8-14(18-12)13-6-4-10-17-13/h4,6-8,10H,3,9H2,1H3 C14H12O2S2 0 Marvin 26.1 7 2026-09-22 +C04485 InChIKey KHPAKGUGOFYJNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04486 SMILE OCCC#Cc1ccc(s1)-c1cccs1 C12H10OS2 0 Marvin 26.1 7 2026-09-22 +C04486 InChI InChI=1S/C12H10OS2/c13-8-2-1-4-10-6-7-12(15-10)11-5-3-9-14-11/h3,5-7,9,13H,2,8H2 C12H10OS2 0 Marvin 26.1 7 2026-09-22 +C04486 InChIKey ASKPCVROMAYWEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04487 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C13H24N3O8R2 1 Marvin 26.1 7 2026-09-22 +C04488 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +C04488 InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +C04488 InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-22 +C04489 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +C04489 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +C04489 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +C04491 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30ClO15 -1 Marvin 26.1 7 2026-09-22 +C04491 InChI InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/p-1/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1 C27H30ClO15 -1 Marvin 26.1 7 2026-09-22 +C04491 InChIKey ADZHXBNWNZIHIX-XYGAWYNKSA-M Marvin 26.1 7 2026-09-22 +C04494 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +C04494 InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +C04494 InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-22 +C04498 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +C04498 InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +C04498 InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-22 +C04501 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04501 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C04501 InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-22 +C04502 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +C04503 SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +C04503 InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +C04503 InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04504 SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])[C@H](O[*])[C@@H](O)[C@@H]1O[*] C8H15N2O4R2 1 Marvin 26.1 7 2026-09-22 +C04507 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +C04507 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58+,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +C04507 InChIKey WADQQVAMGZIDFQ-IKGTUSEWSA-L Marvin 26.1 7 2026-09-22 +C04509 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C04509 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C04509 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-22 +C04512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\[*] C26H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C04514 SMILE O[C@H]1C=Cc2ccccc2[C@@H]1O C10H10O2 0 Marvin 26.1 7 2026-09-22 +C04514 InChI InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10-/m0/s1 C10H10O2 0 Marvin 26.1 7 2026-09-22 +C04514 InChIKey QPUHWUSUBHNZCG-UWVGGRQHSA-N Marvin 26.1 7 2026-09-22 +C04515 SMILE O[C@@H]([*])CC(=O)SCCNC([*])=O C6H9NO3R2S 0 Marvin 26.1 7 2026-09-22 +C04516 SMILE O[C@@H]1[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C34H28O22 0 Marvin 26.1 7 2026-09-22 +C04516 InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1 C34H28O22 0 Marvin 26.1 7 2026-09-22 +C04516 InChIKey RATQVALKDAUZBW-XPMKZLBQSA-N Marvin 26.1 7 2026-09-22 +C04517 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C/[*] C10H21NO6PR 0 Marvin 26.1 7 2026-09-22 +C04518 SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C04518 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C04518 InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-22 +C04520 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C04520 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C04520 InChIKey MRVYFOANPDTYBY-UZAAGFTCSA-F Marvin 26.1 7 2026-09-22 +C04521 SMILE CC([O-])=N[C@H]1[C@H]2O[C@](C[C@@H]1O)(OC2C(O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-22 +C04521 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6?,7+,8?,9+,11-/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-22 +C04521 InChIKey NCMJSVDTRDLWJE-GSQQXRCOSA-L Marvin 26.1 7 2026-09-22 +C04522 SMILE [O-]C(=O)CC1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C04522 InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C04522 InChIKey WGZZDRVKIXVYEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04524 SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +C04524 InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +C04524 InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04525 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +C04525 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +C04525 InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-22 +C04526 SMILE C[NH2+][C@@H]1[C@H](O[C@@H]2[C@@H](CO)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O C21H43N7O14P 1 Marvin 26.1 7 2026-09-22 +C04526 InChI InChI=1S/C21H42N7O14P/c1-5-6(3-29)15(40-18-10(26-2)17(42-43(35,36)37)11(31)7(4-30)39-18)19(38-5)41-16-9(28-21(24)25)12(32)8(27-20(22)23)13(33)14(16)34/h5-19,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)/p+1/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+,15+,16+,17-,18-,19-/m0/s1 C21H43N7O14P 1 Marvin 26.1 7 2026-09-22 +C04526 InChIKey IVYIIYNMXYWZJH-SPEROGKNSA-O Marvin 26.1 7 2026-09-22 +C04527 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +C04527 InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +C04527 InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04529 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CCC([O-])=O)C([O-])=O C17H27O7 -3 Marvin 26.1 7 2026-09-22 +C04529 InChI InChI=1S/C17H30O7/c1-2-3-4-5-6-7-8-9-10-13(15(20)21)17(24,16(22)23)12-11-14(18)19/h13,24H,2-12H2,1H3,(H,18,19)(H,20,21)(H,22,23)/p-3/t13-,17+/m1/s1 C17H27O7 -3 Marvin 26.1 7 2026-09-22 +C04529 InChIKey QFOFNCNFUGQWTO-DYVFJYSZSA-K Marvin 26.1 7 2026-09-22 +C04530 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-22 +C04530 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24?,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +C04530 InChIKey UVNXFLZMQCAWCP-TURWDIKPSA-N Marvin 26.1 7 2026-09-22 +C04534 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C04534 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C04534 InChIKey ITPHOIFCAFNCLL-QRZGKKJRSA-L Marvin 26.1 7 2026-09-22 +C04535 SMILE CC(C)C(=O)\C=C\C=C(/O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C04535 InChI InChI=1S/C9H12O4/c1-6(2)7(10)4-3-5-8(11)9(12)13/h3-6,11H,1-2H3,(H,12,13)/p-1/b4-3+,8-5- C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C04535 InChIKey OEUMAONYVQQDBW-LHOHZTISSA-M Marvin 26.1 7 2026-09-22 +C04536 SMILE [Mg++].COC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O4 1 Marvin 26.1 7 2026-09-22 +C04536 InChI InChI=1S/C35H36N4O4.Mg/c1-8-22-18(3)26-14-27-20(5)24(10-12-34(40)41)32(38-27)17-33-25(11-13-35(42)43-7)21(6)29(39-33)16-31-23(9-2)19(4)28(37-31)15-30(22)36-26;/h8-9,14-17,36-37H,1-2,10-13H2,3-7H3,(H,40,41);/q;+2/p-1/b26-14-,27-14-,28-15-,29-16-,30-15-,31-16-,32-17-,33-17-; C35H35MgN4O4 1 Marvin 26.1 7 2026-09-22 +C04536 InChIKey CIGZGPHQVCZXPO-NCCDZXNNSA-M Marvin 26.1 7 2026-09-22 +C04540 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C([O-])C[C@H]([NH3+])C([O-])=O C12H19N3O8 -2 Marvin 26.1 7 2026-09-22 +C04540 InChI InChI=1S/C12H21N3O8/c1-4(17)14-8-10(20)9(19)6(3-16)23-11(8)15-7(18)2-5(13)12(21)22/h5-6,8-11,16,19-20H,2-3,13H2,1H3,(H,14,17)(H,15,18)(H,21,22)/p-2/t5-,6+,8+,9+,10+,11+/m0/s1 C12H19N3O8 -2 Marvin 26.1 7 2026-09-22 +C04540 InChIKey YTTRPBWEMMPYSW-HRRFRDKFSA-L Marvin 26.1 7 2026-09-22 +C04541 SMILE COC(=O)[C@@H]([NH3+])CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O C18H21N4O6 1 Marvin 26.1 7 2026-09-22 +C04541 InChI InChI=1S/C18H20N4O6/c1-28-18(23)17(19)3-2-12-20(13-4-8-15(9-5-13)21(24)25)14-6-10-16(11-7-14)22(26)27/h4-11,17H,2-3,12,19H2,1H3/p+1/t17-/m0/s1 C18H21N4O6 1 Marvin 26.1 7 2026-09-22 +C04541 InChIKey KFMQXGKSRXQOOG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +C04542 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C13H24N3O8R2 1 Marvin 26.1 7 2026-09-22 +C04543 SMILE CCCCS(=N)(=O)CCC([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-22 +C04543 InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) C8H18N2O3S 0 Marvin 26.1 7 2026-09-22 +C04543 InChIKey KJQFBVYMGADDTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04544 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCCC([O-])=O)C([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +C04544 InChI InChI=1S/C11H19N3O6S/c12-6(11(19)20)1-2-8(15)14-7(5-21)10(18)13-4-3-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +C04544 InChIKey HKBNQXMLSMKLJV-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +C04546 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-22 +C04546 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-22 +C04546 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-22 +C04547 SMILE COc1cc(\C=C\c2ccc(O)c(OC)c2)ccc1O C16H16O4 0 Marvin 26.1 7 2026-09-22 +C04547 InChI InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+ C16H16O4 0 Marvin 26.1 7 2026-09-22 +C04547 InChIKey KQPXJFAYGYIGRU-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +C04548 SMILE C[NH2+]CC(O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C04548 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C04548 InChIKey YRCWQPVGYLYSOX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C04549 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +C04552 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(O)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C04552 InChI InChI=1S/C18H16O8/c1-23-12-7-11-13(14(21)17(12)24-2)15(22)18(25-3)16(26-11)8-4-5-9(19)10(20)6-8/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C04552 InChIKey BYWLLSQTJBXAPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04553 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04553 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +C04553 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04554 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-22 +C04554 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17?,18+,19-,20?,21?,22?,23-,24?,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-22 +C04554 InChIKey ITZYGDKGRKKBSN-SQZYAAIWSA-M Marvin 26.1 7 2026-09-22 +C04555 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-22 +C04555 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-22 +C04555 InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-22 +C04556 SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-22 +C04556 InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-22 +C04556 InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04558 SMILE CC1=CC(=O)OC1CC([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04558 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04558 InChIKey GXEVIPDDAUJTCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04559 SMILE CC1(CC([O-])=O)OC(=O)C=C1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04559 InChI InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C04559 InChIKey FIKLRROSHXQNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04561 SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +C04561 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +C04561 InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-22 +C04562 SMILE C[C@H](O)[C@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +C04562 InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10-/m0/s1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +C04562 InChIKey VDARBCCMTDKLBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-22 +C04563 SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C04563 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3-,4+,5-,6-/m1/s1 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C04563 InChIKey CTPQAXVNYGZUAJ-XCMZKKERSA-D Marvin 26.1 7 2026-09-22 +C04564 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C04565 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C04572 SMILE CN(O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O 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InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-22 +C04652 InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-22 +C04654 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C04654 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C04654 InChIKey VXPBDCBTMSKCKZ-XQHNHVHJSA-M Marvin 26.1 7 2026-09-22 +C04655 SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C16H25O7 -3 Marvin 26.1 7 2026-09-22 +C04655 InChI 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InChI=1S/C21H43N7O17P2/c1-5-6(3-29)14(42-18-10(26-2)17(45-47(37,38)39)11(31)7(4-30)41-18)19(40-5)43-15-8(27-20(22)23)12(32)9(28-21(24)25)16(13(15)33)44-46(34,35)36/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16-,17-,18-,19-/m0/s1 C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-22 +C04660 InChIKey PVNBAUCASRIGKP-AWMQQPGVSA-M Marvin 26.1 7 2026-09-22 +C04661 SMILE C[C@@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C04661 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C04661 InChIKey BHQCQFFYRZLCQQ-IDIMTOGTSA-M Marvin 26.1 7 2026-09-22 +C04662 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +C04663 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N C9H14N4O5 0 Marvin 26.1 7 2026-09-22 +C04663 InChI InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 C9H14N4O5 0 Marvin 26.1 7 2026-09-22 +C04663 InChIKey RTRQQBHATOEIAF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +C04665 SMILE [CH3].[Co++].CC(CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +C04665 InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28?,32-,33-,34-,35+,39-,50-,51-,54?,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +C04665 InChIKey VPKSATWUTVJDMY-WJVMIFTRSA-K Marvin 26.1 7 2026-09-22 +C04666 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +C04666 InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +C04666 InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-22 +C04670 SMILE O[C@H]1CC[C@@H](CC1=O)C([O-])=O C7H9O4 -1 Marvin 26.1 7 2026-09-22 +C04670 InChI InChI=1S/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H9O4 -1 Marvin 26.1 7 2026-09-22 +C04670 InChIKey BYPXGAVDTZXOLE-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +C04671 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C04671 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C04671 InChIKey CUJMXIQZWPZMNQ-XYYGWQPLSA-M Marvin 26.1 7 2026-09-22 +C04672 SMILE CC\C=C/C[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C04672 InChI InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/p-1/b10-3-,11-8-,17-14-/t16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C04672 InChIKey YZBZORUZOSCZRN-DCUPSMFCSA-M Marvin 26.1 7 2026-09-22 +C04673 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +C04673 InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m0/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +C04673 InChIKey MMPAYJAQJWVMJV-URDJKYRMSA-O Marvin 26.1 7 2026-09-22 +C04674 SMILE O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NS([O-])(=O)=O C12H18NO17S2 -3 Marvin 26.1 7 2026-09-22 +C04674 InChI InChI=1S/C12H21NO17S2/c14-4-2(1-27-32(24,25)26)28-11(20)3(13-31(21,22)23)8(4)29-12-7(17)5(15)6(16)9(30-12)10(18)19/h2-9,11-17,20H,1H2,(H,18,19)(H,21,22,23)(H,24,25,26)/p-3/t2-,3-,4-,5+,6+,7-,8-,9+,11-,12?/m1/s1 C12H18NO17S2 -3 Marvin 26.1 7 2026-09-22 +C04674 InChIKey CRPMVGCTWVCEFA-STDISIGGSA-K Marvin 26.1 7 2026-09-22 +C04675 SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C04675 InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C04675 InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-22 +C04676 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C04676 InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 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CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C17H27NO14R -1 Marvin 26.1 7 2026-09-22 +C04684 SMILE [O-]C(Cc1ccccc1)=NCP([O-])(=O)Oc1cccc(c1)C([O-])=O C16H13NO6P -3 Marvin 26.1 7 2026-09-22 +C04684 InChI InChI=1S/C16H16NO6P/c18-15(9-12-5-2-1-3-6-12)17-11-24(21,22)23-14-8-4-7-13(10-14)16(19)20/h1-8,10H,9,11H2,(H,17,18)(H,19,20)(H,21,22)/p-3 C16H13NO6P -3 Marvin 26.1 7 2026-09-22 +C04684 InChIKey PQNMYMXNEUQFAJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C04685 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)C1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04685 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,17-,18?/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04685 InChIKey BGKHCLZFGPIKKU-BGEXMHJYSA-M Marvin 26.1 7 2026-09-22 +C04686 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04686 InChI InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/p-1/b14-12+/t17-,18+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04686 InChIKey PUIBPGHAXSCVRF-QHFGJBOXSA-M Marvin 26.1 7 2026-09-22 +C04687 SMILE O[C@H]1CC[C@@H](C[C@H]1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-22 +C04687 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1/t4-,5-,6+/m0/s1 C7H11O4 -1 Marvin 26.1 7 2026-09-22 +C04687 InChIKey PTPROPUVXIZJPL-HCWXCVPCSA-M Marvin 26.1 7 2026-09-22 +C04688 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)S[*] C14H27O2RS 0 Marvin 26.1 7 2026-09-22 +C04690 SMILE C\C([O-])=N\C=C(\C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-22 +C04690 InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3/b5-2- C8H8NO6 -3 Marvin 26.1 7 2026-09-22 +C04690 InChIKey BHXUWJPOOLFBAP-DJWKRKHSSA-K Marvin 26.1 7 2026-09-22 +C04691 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-22 +C04691 InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-22 +C04691 InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-22 +C04692 SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H](NC([*])=O)C(=O)N[*])[nH+]1)C([O-])=O C12H18N5O4R2 1 Marvin 26.1 7 2026-09-22 +C04695 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](OC(=O)Cc3c[nH]c4ccccc34)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-22 +C04695 InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-17(30)15(28)20(16(29)18(21)31)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16+,17-,18+,19-,20-,21+,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-22 +C04695 InChIKey ZBIDXXVRKIWIKP-DULXVFQLSA-N Marvin 26.1 7 2026-09-22 +C04698 SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-22 +C04698 InChI InChI=1S/C13H24O10/c1-4-6(15)8(17)10(19)12(21-4)23-11-9(18)7(16)5(3-14)22-13(11)20-2/h4-19H,3H2,1-2H3/t4-,5+,6+,7-,8+,9-,10-,11+,12-,13+/m0/s1 C13H24O10 0 Marvin 26.1 7 2026-09-22 +C04698 InChIKey ZUPSABSQBFCIOU-IBVRSMRASA-N Marvin 26.1 7 2026-09-22 +C04700 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C04700 InChI InChI=1S/C34H55N7O24P2/c1-14(28(50)38-17(7-8-22(45)46)30(52)39-18(32(53)54)6-4-5-10-35)36-29(51)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)48)64-67(58,59)65-66(56,57)60-13-20-24(47)26(49)31(62-20)41-11-9-21(44)40-34(41)55/h9,11,14-15,17-20,23-27,31,33,42,47-49H,4-8,10,12-13,35H2,1-3H3,(H,36,51)(H,37,43)(H,38,50)(H,39,52)(H,45,46)(H,53,54)(H,56,57)(H,58,59)(H,40,44,55)/p-8/t14-,15?,17+,18-,19+,20+,23+,24+,25+,26+,27+,31+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C04700 InChIKey RLNOPSGEZLGFAH-OCMBHFTRSA-F Marvin 26.1 7 2026-09-22 +C04702 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +C04702 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +C04702 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-22 +C04703 SMILE OC[C@H]1O[C@H](OC[C@@H](O)COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +C04703 InChI InChI=1S/C9H19O11P/c10-1-5-6(12)7(13)8(14)9(20-5)18-2-4(11)3-19-21(15,16)17/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6+,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +C04703 InChIKey VFHNNRXYOUPLDR-XIBIAKPJSA-L Marvin 26.1 7 2026-09-22 +C04706 SMILE [O-]C(=O)\C=C1\OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +C04706 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2+ C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +C04706 InChIKey ADSGHWJRPOXXTD-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +C04707 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04707 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04707 InChIKey YRTJDWROBKPZNV-KMXMBPPJSA-M Marvin 26.1 7 2026-09-22 +C04708 SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9R 0 Marvin 26.1 7 2026-09-22 +C04709 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]1[C@@H](COP([O-])([O-])=O)[C@H](C)O[C@H]1O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+] C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-22 +C04709 InChI InChI=1S/C21H43N7O17P2/c1-5-6(4-40-46(34,35)36)15(43-18-10(26-2)13(32)11(30)7(3-29)42-18)19(41-5)44-16-8(27-20(22)23)12(31)9(28-21(24)25)17(14(16)33)45-47(37,38)39/h5-19,26,29-33H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,34,35,36)(H2,37,38,39)/p-1/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16+,17-,18-,19-/m0/s1 C21H42N7O17P2 -1 Marvin 26.1 7 2026-09-22 +C04709 InChIKey GAODGIPKEKRVEC-MLIDHZNVSA-M Marvin 26.1 7 2026-09-22 +C04711 SMILE CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 C14H12O3S2 0 Marvin 26.1 7 2026-09-22 +C04711 InChI InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C14H12O3S2 0 Marvin 26.1 7 2026-09-22 +C04711 InChIKey PNRXZPUOVXRYEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04712 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC(=O)C([O-])=O)C2=O)C([O-])=O C16H15N2O9S -3 Marvin 26.1 7 2026-09-22 +C04712 InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-22 +C04712 InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-22 +C04713 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +C04713 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +C04713 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-22 +C04714 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC(COC([*])=O)COC([*])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +C04715 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-22 +C04715 InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-22 +C04715 InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-22 +C04717 SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C04717 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C04717 InChIKey JDSRHVWSAMTSSN-IRQZEAMPSA-M Marvin 26.1 7 2026-09-22 +C04718 SMILE CC1(C)OC2(C)CCC1CC(=O)O2 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C04718 InChI InChI=1S/C10H16O3/c1-9(2)7-4-5-10(3,13-9)12-8(11)6-7/h7H,4-6H2,1-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C04718 InChIKey KAUZXNDCPVMFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04719 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-22 +C04719 InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-22 +C04719 InChIKey LPUCQUKLBVSNAF-UJXPUUNTSA-N Marvin 26.1 7 2026-09-22 +C04720 SMILE COc1ccc2N(O)C(=O)C(O)Oc2c1 C9H9NO5 0 Marvin 26.1 7 2026-09-22 +C04720 InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C9H9NO5 0 Marvin 26.1 7 2026-09-22 +C04720 InChIKey GDNZNIJPBQATCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04721 SMILE C[C@@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C04721 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17+,18-,19+,20-,21-,22-,25-,26+/m0/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C04721 InChIKey WVULKSPCQVQLCU-ZGFCPQMKSA-L Marvin 26.1 7 2026-09-22 +C04722 SMILE C[C@H](CCCC(C)C([O-])=O)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-22 +C04722 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16?,17+,18-,19?,20?,21?,22-,23+,24?,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-22 +C04722 InChIKey CNWPIIOQKZNXBB-SQZFNYHNSA-M Marvin 26.1 7 2026-09-22 +C04724 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +C04724 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +C04724 InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-22 +C04726 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C04727 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4R2S 0 Marvin 26.1 7 2026-09-22 +C04729 SMILE [O-]C(=O)\C=C1/OC(=O)C(Cl)=C1 C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +C04729 InChI InChI=1S/C6H3ClO4/c7-4-1-3(2-5(8)9)11-6(4)10/h1-2H,(H,8,9)/p-1/b3-2- C6H2ClO4 -1 Marvin 26.1 7 2026-09-22 +C04729 InChIKey ADSGHWJRPOXXTD-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +C04730 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 +C04731 SMILE C[N+]1([O-])CCC(=CC1)c1ccccc1 C12H15NO 0 Marvin 26.1 7 2026-09-22 +C04731 InChI InChI=1S/C12H15NO/c1-13(14)9-7-12(8-10-13)11-5-3-2-4-6-11/h2-7H,8-10H2,1H3 C12H15NO 0 Marvin 26.1 7 2026-09-22 +C04731 InChIKey FZVSMNOAJGWONA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04732 SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO C9H16N4O6 0 Marvin 26.1 7 2026-09-22 +C04732 InChI InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C9H16N4O6 0 Marvin 26.1 7 2026-09-22 +C04732 InChIKey XKQZIXVJVUPORE-RPDRRWSUSA-N Marvin 26.1 7 2026-09-22 +C04733 SMILE O[C@@H]1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +C04733 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +C04733 InChIKey LLVVMXFNKAHVEZ-JDRPKTLISA-L Marvin 26.1 7 2026-09-22 +C04734 SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +C04734 InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +C04734 InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +C04735 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C04736 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C04737 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C37H66NO18R 0 Marvin 26.1 7 2026-09-22 +C04738 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +C04738 InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +C04738 InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-22 +C04739 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +C04739 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +C04739 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-22 +C04740 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 +C04741 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C04741 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C04741 InChIKey GMVPRGQOIOIIMI-DWKJAMRDSA-M Marvin 26.1 7 2026-09-22 +C04742 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +C04742 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +C04742 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +C04744 SMILE CN(C=O)C1=C(N)NC(=[NH2+])N=C1[O-] C6H9N5O2 0 Marvin 26.1 7 2026-09-22 +C04744 InChI InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C6H9N5O2 0 Marvin 26.1 7 2026-09-22 +C04744 InChIKey CGWDNAFNQOBSCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04746 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-22 +C04746 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-22 +C04746 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-22 +C04750 SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +C04751 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-22 +C04751 InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-22 +C04751 InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-22 +C04752 SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +C04752 InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +C04752 InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C04755 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14PR -1 Marvin 26.1 7 2026-09-22 +C04756 SMILE [NH3+]CCOP([O-])(=O)OCC(CO\C=C/[*])OC([*])=O C8H14NO7PR2 0 Marvin 26.1 7 2026-09-22 +C04758 SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04758 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04758 InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-22 +C04759 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13R2 1 Marvin 26.1 7 2026-09-22 +C04760 SMILE C[C@H](CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C04760 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29?,30?,31?,32-,33-,34+,36?,38-,39-,40?,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C04760 InChIKey MNYDLIUNNOCPHG-LLKMTTQRSA-I Marvin 26.1 7 2026-09-22 +C04763 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C04767 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +C04767 InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +C04767 InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-22 +C04768 SMILE [O-]P([O-])(=O)OC[C@H](NC([*])=O)C(=O)N[*] C4H5N2O6PR2 -2 Marvin 26.1 7 2026-09-22 +C04771 SMILE [NH3+][C@@H](CN1C=CC(=O)C(O)=C1)C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +C04771 InChI InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +C04771 InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C04773 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C04773 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C04773 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C04775 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H31O16R 0 Marvin 26.1 7 2026-09-22 +C04776 SMILE CC(=O)N[C@H]1[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C18H29N3O13R2 0 Marvin 26.1 7 2026-09-22 +C04778 SMILE Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O7P -2 Marvin 26.1 7 2026-09-22 +C04778 InChI InChI=1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O7P -2 Marvin 26.1 7 2026-09-22 +C04778 InChIKey ZMRGXEJKZPRBPJ-SYQHCUMBSA-L Marvin 26.1 7 2026-09-22 +C04780 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC([O-])=O)CCC1=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C04780 InChI InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C04780 InChIKey BZXZFDKIRZBJEP-JMTMCXQRSA-M Marvin 26.1 7 2026-09-22 +C04783 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C04783 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C04783 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-22 +C04785 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C04785 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C04785 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-22 +C04787 SMILE [Cl-].C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40ClO20 -1 Marvin 26.1 7 2026-09-22 +C04787 InChI InChI=1S/C33H40O20.ClH/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32;/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37);1H/p-1/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+;/m0./s1 C33H40ClO20 -1 Marvin 26.1 7 2026-09-22 +C04787 InChIKey YBNGEAZRGBGUSJ-MWHWZGIKSA-M Marvin 26.1 7 2026-09-22 +C04789 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C14H24NO14PR -1 Marvin 26.1 7 2026-09-22 +C04791 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +C04792 SMILE CCCCCC[C@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9PR 0 Marvin 26.1 7 2026-09-22 +C04793 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-22 +C04793 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-22 +C04793 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-22 +C04794 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +C04794 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13+,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +C04794 InChIKey DLGJWSVWTWEWBJ-UCFDOFRFSA-L Marvin 26.1 7 2026-09-22 +C04796 SMILE [NH3+][C@@H](C\C(=C\C=O)\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04796 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-4+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04796 InChIKey FNEGJFDTWWXQES-QTWONPPNSA-M Marvin 26.1 7 2026-09-22 +C04797 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04797 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +C04797 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-22 +C04798 SMILE NC1=C(Cl)C(=O)N(N=C1)c1cccc(O)c1O C10H8ClN3O3 0 Marvin 26.1 7 2026-09-22 +C04798 InChI InChI=1S/C10H8ClN3O3/c11-8-5(12)4-13-14(10(8)17)6-2-1-3-7(15)9(6)16/h1-4,15-16H,12H2 C10H8ClN3O3 0 Marvin 26.1 7 2026-09-22 +C04798 InChIKey NGWWIKMKDDRAOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C04800 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C41H61N3O34R2 -2 Marvin 26.1 7 2026-09-22 +C04801 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4R2S 0 Marvin 26.1 7 2026-09-22 +C04804 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-22 +C04804 InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-22 +C04804 InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-22 +C04805 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +C04805 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +C04805 InChIKey KGIJOOYOSFUGPC-JGKLHWIESA-M Marvin 26.1 7 2026-09-22 +C04806 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CCC2C3CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc4C3CCC12C C32H43NO13 -2 Marvin 26.1 7 2026-09-22 +C04806 InChI InChI=1S/C32H45NO13/c1-13(35)33-22-24(37)23(36)20(12-34)44-30(22)45-21-8-7-19-18-5-3-14-11-15(4-6-16(14)17(18)9-10-32(19,21)2)43-31-27(40)25(38)26(39)28(46-31)29(41)42/h4,6,11,17-28,30-31,34,36-40H,3,5,7-10,12H2,1-2H3,(H,33,35)(H,41,42)/p-2/t17?,18?,19?,20-,21-,22-,23-,24-,25+,26+,27-,28+,30+,31-,32?/m1/s1 C32H43NO13 -2 Marvin 26.1 7 2026-09-22 +C04806 InChIKey BHYDXVJSMVVTCR-NQRZIZCBSA-L Marvin 26.1 7 2026-09-22 +C04807 SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +C04807 InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +C04807 InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C04808 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +C04808 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +C04808 InChIKey PTVYOHQZLXNCIG-IXAGMXAFSA-L Marvin 26.1 7 2026-09-22 +C04811 SMILE Nc1c(ncn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[NH+]=C([O-])CCC([O-])=N C12H17N5O9P -3 Marvin 26.1 7 2026-09-22 +C04811 InChI InChI=1S/C12H20N5O9P/c13-6(18)1-2-7(19)16-11-10(14)17(4-15-11)12-9(21)8(20)5(26-12)3-25-27(22,23)24/h4-5,8-9,12,20-21H,1-3,14H2,(H2,13,18)(H,16,19)(H2,22,23,24)/p-3/t5-,8-,9-,12-/m1/s1 C12H17N5O9P -3 Marvin 26.1 7 2026-09-22 +C04811 InChIKey VDSCQGGPSPZSLA-JJNLEZRASA-K Marvin 26.1 7 2026-09-22 +C04812 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C7H17N4O7P 0 Marvin 26.1 7 2026-09-22 +C04812 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)4(13)5(14)6(1)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4-,5+,6+/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-22 +C04812 InChIKey RCHWKUFHKPKXKQ-UZAAGFTCSA-N Marvin 26.1 7 2026-09-22 +C04814 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-22 +C04814 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +C04814 InChIKey DWEXIFLNCXYYAA-IIEBKBIYSA-N Marvin 26.1 7 2026-09-22 +C04815 SMILE OC[C@H]1CC=C(O)C(=O)[C@@H]1O C7H10O4 0 Marvin 26.1 7 2026-09-22 +C04815 InChI InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/t4-,6-/m1/s1 C7H10O4 0 Marvin 26.1 7 2026-09-22 +C04815 InChIKey JJEJEUFVVGEVHG-INEUFUBQSA-N Marvin 26.1 7 2026-09-22 +C04817 SMILE [NH3+]C[C@@H](CC[C@H](NC([*])=O)C(=O)N[*])O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34N3O13R2 1 Marvin 26.1 7 2026-09-22 +C04818 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +C04819 SMILE CC[NH2+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1OC(C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C42H69N8O22 -5 Marvin 26.1 7 2026-09-22 +C04819 InChI InChI=1S/C42H74N8O22/c1-6-45-27-34(67-18(4)37(62)46-16(2)36(61)50-20(35(44)60)10-11-25(55)49-21(9-7-8-12-43)38(63)47-17(3)39(64)65)33(24(15-53)68-40(27)66)72-41-26(48-19(5)54)29(57)32(23(14-52)70-41)71-42-31(59)30(58)28(56)22(13-51)69-42/h16-18,20-24,26-34,40-42,45,51-53,56-59,66H,6-15,43H2,1-5H3,(H2,44,60)(H,46,62)(H,47,63)(H,48,54)(H,49,55)(H,50,61)(H,64,65)/p-5/t16-,17+,18?,20+,21-,22+,23+,24+,26+,27+,28-,29+,30-,31+,32+,33+,34+,40?,41-,42-/m0/s1 C42H69N8O22 -5 Marvin 26.1 7 2026-09-22 +C04819 InChIKey UVSCRUWDVRYDQM-JZRPQBGFSA-I Marvin 26.1 7 2026-09-22 +C04822 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04822 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C04822 InChIKey QQUFCXFFOZDXLA-GTYUHVKWSA-M Marvin 26.1 7 2026-09-22 +C04823 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +C04823 InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4-,5+,8+,9+,12+/m0/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +C04823 InChIKey NAQGHJTUZRHGAC-ZZZDFHIKSA-J Marvin 26.1 7 2026-09-22 +C04824 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +C04824 InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +C04824 InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-22 +C04825 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C21H34N2O17R2 0 Marvin 26.1 7 2026-09-22 +C04827 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C04830 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C04830 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C04830 InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +C04831 SMILE COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +C04831 InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15?/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +C04831 InChIKey WTGXAWKVZMQEDA-XGHDNVSXSA-N Marvin 26.1 7 2026-09-22 +C04832 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +C04832 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +C04832 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-22 +C04834 SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-22 +C04834 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14-,16+/m1/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-22 +C04834 InChIKey CZRJNVJQSPMQTQ-XKLQKUTNSA-M Marvin 26.1 7 2026-09-22 +C04835 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C\CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04835 InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8+/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C04835 InChIKey YCLHGWBUIYKBPM-NBFHXWIWSA-M Marvin 26.1 7 2026-09-22 +C04839 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@@H]3CO[C@@H]([C@H]3O)[C@H]2O)[C@H]1OS([O-])(=O)=O C12H19O13S -1 Marvin 26.1 7 2026-09-22 +C04839 InChI InChI=1S/C12H20O13S/c13-1-3-8(25-26(18,19)20)10(6(15)11(17)22-3)24-12-7(16)9-5(14)4(23-12)2-21-9/h3-17H,1-2H2,(H,18,19,20)/p-1/t3-,4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1 C12H19O13S -1 Marvin 26.1 7 2026-09-22 +C04839 InChIKey OGFGYTRGDDWUKC-VFAVGCSDSA-M Marvin 26.1 7 2026-09-22 +C04840 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-22 +C04840 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +C04840 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-22 +C04843 SMILE CCCCC\C=C/C[C@H](O)C(O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C04843 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19?/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C04843 InChIKey WPLPEZUSILBTGP-UIKNIFMXSA-M Marvin 26.1 7 2026-09-22 +C04844 SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C04844 InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C04844 InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-22 +C04845 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C39H69N2O18R 0 Marvin 26.1 7 2026-09-22 +C04847 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O C20H34NO16 -1 Marvin 26.1 7 2026-09-22 +C04847 InChI InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)16(8(4-24)33-18(9)32)36-20-15(31)17(11(27)7(3-23)35-20)37-19-14(30)13(29)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/p-1/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18-,19-,20+/m1/s1 C20H34NO16 -1 Marvin 26.1 7 2026-09-22 +C04847 InChIKey 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InChI=1S/C33H54N6O20/c1-11(26(47)39-17(30(53)54)8-9-19(43)38-16(29(51)52)7-5-6-15(34)28(49)50)35-27(48)12(2)56-25-21(37-14(4)42)31(55)58-33(24(25)46)59-32-20(36-13(3)41)23(45)22(44)18(10-40)57-32/h11-12,15-18,20-25,31-33,40,44-46,55H,5-10,34H2,1-4H3,(H,35,48)(H,36,41)(H,37,42)(H,38,43)(H,39,47)(H,49,50)(H,51,52)(H,53,54)/p-7/t11-,12?,15?,16-,17+,18+,20+,21+,22+,23+,24-,25+,31?,32+,33+/m0/s1 C33H47N6O20 -7 Marvin 26.1 7 2026-09-22 +C04876 InChIKey GGQSPFOOXYIGQQ-IEZVQVLWSA-G Marvin 26.1 7 2026-09-22 +C04877 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +C04877 InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +C04877 InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-22 +C04880 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@H]1O C20H34NO16R 0 Marvin 26.1 7 2026-09-22 +C04881 SMILE 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COC(=O)[C@@H]([NH3+])CCC([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-22 +C05016 InChI InChI=1S/C6H11NO4/c1-11-6(10)4(7)2-3-5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-/m0/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-22 +C05016 InChIKey SEWIYICDCVPBEW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C05021 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C05021 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +C05021 InChIKey OVRNDRQMDRJTHS-JAJWTYFOSA-M Marvin 26.1 7 2026-09-22 +C05026 SMILE CN1C=NC(N)c2nc[nH]c12 C6H9N5 0 Marvin 26.1 7 2026-09-22 +C05026 InChI InChI=1S/C6H9N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3,5H,7H2,1H3,(H,8,9) C6H9N5 0 Marvin 26.1 7 2026-09-22 +C05026 InChIKey ICMSBKUUXMDWAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05028 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C20H26O2 0 Marvin 26.1 7 2026-09-22 +C05028 InChI InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C20H26O2 0 Marvin 26.1 7 2026-09-22 +C05028 InChIKey VIKNJXKGJWUCNN-XGXHKTLJSA-N Marvin 26.1 7 2026-09-22 +C05031 SMILE COC1=NC(=[NH2+])[N-]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 C11H15N5O4 0 Marvin 26.1 7 2026-09-22 +C05031 InChI InChI=1S/C11H14N5O4/c1-19-10-8-9(14-11(12)15-10)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H-,12,14,15)/q-1/p+1/t5-,6+,7+/m0/s1 C11H15N5O4 0 Marvin 26.1 7 2026-09-22 +C05031 InChIKey SBTPRRMWHFXXPM-RRKCRQDMSA-O Marvin 26.1 7 2026-09-22 +C05042 SMILE CP([O-])(=O)CCC([NH3+])C([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-22 +C05042 InChI InChI=1S/C5H12NO4P/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-22 +C05042 InChIKey IAJOBQBIJHVGMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05052 SMILE OCC(O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +C05052 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C05052 InChIKey ZAQJHHRNXZUBTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05057 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C05058 SMILE Nc1cccc(O)c1 C6H7NO 0 Marvin 26.1 7 2026-09-22 +C05058 InChI InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-22 +C05058 InChIKey CWLKGDAVCFYWJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05060 SMILE [O]c1ccccc1O C6H5O2 0 Marvin 26.1 7 2026-09-22 +C05060 InChI InChI=1S/C6H5O2/c7-5-3-1-2-4-6(5)8/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-22 +C05060 InChIKey KQFIBEWFMDGKRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05067 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C05071 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1Cl C12H10ClN5O4S -2 Marvin 26.1 7 2026-09-22 +C05071 InChI InChI=1S/C12H11ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H-,14,15,16,17,18,19)/q-1/p-1 C12H11ClN5O4S -1 Marvin 26.1 7 2026-09-22 +C05071 InChIKey LIRIBTOFXYXDFV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05073 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C55H57N5O20 -2 Marvin 26.1 7 2026-09-22 +C05073 InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-22 +C05073 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-22 +C05076 SMILE CC(C)C1(C)NC(=NC1=O)c1nc2ccccc2cc1C([O-])=O C17H16N3O3 -1 Marvin 26.1 7 2026-09-22 +C05076 InChI InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1 C17H16N3O3 -1 Marvin 26.1 7 2026-09-22 +C05076 InChIKey CABMTIJINOIHOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05079 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C05079 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C05079 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05080 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +C05080 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +C05080 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-22 +C05086 SMILE CCC1N=C([O-])C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)N=C([O-])C(C)N=C([O-])C(CC(C)C)N(C)C(=O)C(N=C([O-])C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-22 +C05086 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+ C62H107N11O12 -4 Marvin 26.1 7 2026-09-22 +C05086 InChIKey PMATZTZNYRCHOR-IMVLJIQESA-J Marvin 26.1 7 2026-09-22 +C05100 SMILE CC(CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C05100 InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +C05100 InChIKey PHENTZNALBMCQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05103 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +C05103 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +C05103 InChIKey FOUJWBXBKVVHCJ-GXYLSVPFSA-N Marvin 26.1 7 2026-09-22 +C05104 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +C05104 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-21,23-25,28H,6,8-9,11-17H2,1-5H3/t19-,20?,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +C05104 InChIKey PKEPPDGGTSZLBL-WIMCOPAWSA-N Marvin 26.1 7 2026-09-22 +C05107 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-22 +C05107 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 +C05107 InChIKey RUSSPKPUXDSHNC-DDPQNLDTSA-N Marvin 26.1 7 2026-09-22 +C05108 SMILE C[C@H](CCC=C(C)C)[C@H]1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +C05108 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23?,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +C05108 InChIKey CHGIKSSZNBCNDW-HFPXORMNSA-N Marvin 26.1 7 2026-09-22 +C05109 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C30H52O 0 Marvin 26.1 7 2026-09-22 +C05109 InChI InChI=1S/C30H52O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h20-22,25-26,31H,9-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-22 +C05109 InChIKey MBZYKEVPFYHDOH-BQNIITSRSA-N Marvin 26.1 7 2026-09-22 +C05110 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)C1CC3 C28H48O 0 Marvin 26.1 7 2026-09-22 +C05110 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +C05110 InChIKey SCEZIHJVTBQOLS-GDNVEGMJSA-N Marvin 26.1 7 2026-09-22 +C05111 SMILE CC(C)CCCC(C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-22 +C05111 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19?,20-,22?,23?,24?,25?,26-,27+,28-/m0/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +C05111 InChIKey LMYZQUNLYGJIHI-CEYCLBAKSA-N Marvin 26.1 7 2026-09-22 +C05113 SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-22 +C05113 InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-22 +C05113 InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-22 +C05116 SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05116 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05116 InChIKey QHHKKMYHDBRONY-RMNRSTNRSA-I Marvin 26.1 7 2026-09-22 +C05117 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C05117 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C05117 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-22 +C05118 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C05118 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C05118 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05119 SMILE CC(C)CC(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C05119 InChI InChI=1S/C13H25NO2S2/c1-10(2)9-13(16)18-8-7-11(17)5-3-4-6-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C05119 InChIKey KMUSXGCRMMQDBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05122 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +C05122 InChI InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21-,22+,24?,25+,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +C05122 InChIKey WBWWGRHZICKQGZ-IECFWMJSSA-L Marvin 26.1 7 2026-09-22 +C05123 SMILE OCCS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-22 +C05123 InChI InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-22 +C05123 InChIKey SUMDYPCJJOFFON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05125 SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C05125 InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C05125 InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05126 SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-22 +C05126 InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-22 +C05126 InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +C05127 SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-22 +C05127 InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-22 +C05127 InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C05130 SMILE O=CCc1cnc[nH]1 C5H6N2O 0 Marvin 26.1 7 2026-09-22 +C05130 InChI InChI=1S/C5H6N2O/c8-2-1-5-3-6-4-7-5/h2-4H,1H2,(H,6,7) C5H6N2O 0 Marvin 26.1 7 2026-09-22 +C05130 InChIKey MQSRGWNVEZRLDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05131 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c(CC([O-])=O)c1 C10H14N2O6 0 Marvin 26.1 7 2026-09-22 +C05131 InChI InChI=1S/C10H14N2O6/c13-3-6-8(16)9(17)10(18-6)12-2-5(11-4-12)1-7(14)15/h2,4,6,8-10,13,16-17H,1,3H2,(H,14,15)/t6-,8-,9-,10-/m1/s1 C10H14N2O6 0 Marvin 26.1 7 2026-09-22 +C05131 InChIKey AHPWEWASPTZMEK-PEBGCTIMSA-N Marvin 26.1 7 2026-09-22 +C05133 SMILE [O-]C(=O)CC1[NH+]=CN=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +C05133 InChI InChI=1S/C5H6N2O3/c8-4(9)1-3-5(10)7-2-6-3/h2-3H,1H2,(H,8,9)(H,6,7,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +C05133 InChIKey HSZJBFGOEAJYFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05135 SMILE CC([O-])=NCCc1c[nH+]c[nH]1 C7H11N3O 0 Marvin 26.1 7 2026-09-22 +C05135 InChI InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11) C7H11N3O 0 Marvin 26.1 7 2026-09-22 +C05135 InChIKey XJWPISBUKWZALE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05136 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)C[C@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C05136 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8-,10-,11-,14-,15+/m1/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C05136 InChIKey SEYXOWCSNBSTSI-PHMHICHTSA-L Marvin 26.1 7 2026-09-22 +C05138 SMILE CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C05138 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C05138 InChIKey JERGUCIJOXJXHF-BZXJGPHVSA-N Marvin 26.1 7 2026-09-22 +C05139 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H28O3 0 Marvin 26.1 7 2026-09-22 +C05139 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +C05139 InChIKey QQIVKFZWLZJXJT-DNKQKWOHSA-N Marvin 26.1 7 2026-09-22 +C05140 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1C[C@@H](O)C2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05140 InChI InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05140 InChIKey SSBCZTXGVMMZOT-NBBHSKLNSA-N Marvin 26.1 7 2026-09-22 +C05141 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +C05141 InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +C05141 InChIKey PROQIPRRNZUXQM-ZXXIGWHRSA-N Marvin 26.1 7 2026-09-22 +C05143 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-22 +C05143 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-22 +C05143 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-22 +C05145 SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C05145 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C05145 InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05146 SMILE [O-]C1=NC([O-])=[NH+]C1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-22 +C05146 InChI InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)/p-1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-22 +C05146 InChIKey WJRBRSLFGCUECM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05147 SMILE O[C@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C05147 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C05147 InChIKey BJBUEDPLEOHJGE-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C05148 SMILE COC(CCC(C)C1O[C@]23CC(OC(=O)CC(OC(=O)C[C@@](O)(O2)[C@@H](C)CC3(C)C)C(C)O)[C@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-22 +C05148 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18?,19-,20+,21?,24?,25?,26?,29?,31+,32+/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-22 +C05148 InChIKey REAZZDPREXHWNV-FNYQTHNFSA-N Marvin 26.1 7 2026-09-22 +C05149 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2CC(OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-22 +C05149 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37?,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-22 +C05149 InChIKey MJQUEDHRCUIRLF-YCVQJEHTSA-N Marvin 26.1 7 2026-09-22 +C05150 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +C05150 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +C05150 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-22 +C05151 SMILE CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O C36H56O8 0 Marvin 26.1 7 2026-09-22 +C05151 InChI InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 C36H56O8 0 Marvin 26.1 7 2026-09-22 +C05151 InChIKey PHEDXBVPIONUQT-RGYGYFBISA-N Marvin 26.1 7 2026-09-22 +C05153 SMILE CC(=O)[C-]1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(C)=O)C2(C)C1=O C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C05153 InChI InChI=1S/C18H15O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-23H,1-4H3/q-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C05153 InChIKey QNPBMERIBMEBQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05155 SMILE NC1=C(Cl)C(=O)N(N=C1)C(=O)\C=C/C=C(/O)C([O-])=O C10H7ClN3O5 -1 Marvin 26.1 7 2026-09-22 +C05155 InChI 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InChI=1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +C05161 InChIKey CEVCRLBFUJAKOG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05163 SMILE CO[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +C05163 InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5+,6-,7- C7H14O6 0 Marvin 26.1 7 2026-09-22 +C05163 InChIKey DSCFFEYYQKSRSV-VQPJZGIOSA-N Marvin 26.1 7 2026-09-22 +C05165 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +C05165 InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +C05165 InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C05167 SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +C05172 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-22 +C05172 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-22 +C05172 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05174 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-22 +C05174 InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-22 +C05174 InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C05175 SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-22 +C05175 InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-22 +C05175 InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C05176 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C05176 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C05176 InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +C05177 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C05177 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C05177 InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-22 +C05178 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C05178 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C05178 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +C05179 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C05179 InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C05179 InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-22 +C05189 SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-22 +C05189 InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-22 +C05189 InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05190 SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-22 +C05190 InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-22 +C05190 InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05191 SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-22 +C05191 InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-22 +C05191 InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05193 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 C21H17NO6 0 Marvin 26.1 7 2026-09-22 +C05193 InChI InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 C21H17NO6 0 Marvin 26.1 7 2026-09-22 +C05193 InChIKey LEHAJESKGINQOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05194 SMILE COc1cc2OCOc2c2CN(C)c3c(ccc4cc5OCOc5cc34)-c12 C21H17NO5 0 Marvin 26.1 7 2026-09-22 +C05194 InChI InChI=1S/C21H17NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-7H,8-10H2,1-2H3 C21H17NO5 0 Marvin 26.1 7 2026-09-22 +C05194 InChIKey JPXUJRDPZQUCNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05195 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc(O)c1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05195 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,10,13-14,17,20-22,26,36,38-39H,6-9,11-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05195 InChIKey JTBCMZVWWNFUFR-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C05197 SMILE [*]NC(=O)CNC([*])=O C3H4N2O2R2 0 Marvin 26.1 7 2026-09-22 +C05198 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +C05198 InChI InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +C05198 InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +C05200 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-22 +C05200 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-22 +C05200 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +C05201 SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-22 +C05201 InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-22 +C05201 InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05202 SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C05202 InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C05202 InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C05203 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C05203 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C05203 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05204 SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-22 +C05204 InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-22 +C05204 InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +C05205 SMILE CSCC[C@H](NC([*])=O)C(=O)N[*] C6H10N2O2R2S 0 Marvin 26.1 7 2026-09-22 +C05206 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2R2 1 Marvin 26.1 7 2026-09-22 +C05207 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2R2 1 Marvin 26.1 7 2026-09-22 +C05208 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7PR 0 Marvin 26.1 7 2026-09-22 +C05209 SMILE [NH3+]CCOP([O-])(=O)OCC(O)CO[*] C5H13NO6PR 0 Marvin 26.1 7 2026-09-22 +C05210 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7PR 0 Marvin 26.1 7 2026-09-22 +C05212 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO[*])OC([*])=O C9H18NO7PR2 0 Marvin 26.1 7 2026-09-22 +C05217 SMILE OC(CO[*])COP([O-])(=O)O[*] C3H6O6PR2 -1 Marvin 26.1 7 2026-09-22 +C05218 SMILE CC(=O)OC(CO[*])COP([O-])(=O)O[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +C05220 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C05220 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C05220 InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-22 +C05223 SMILE CCCCCCCCCCCC(=O)S[*] C12H23ORS 0 Marvin 26.1 7 2026-09-22 +C05226 SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3R -1 Marvin 26.1 7 2026-09-22 +C05229 SMILE CC(C)(O)CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H22O5 0 Marvin 26.1 7 2026-09-22 +C05229 InChI InChI=1S/C20H22O5/c1-20(2,23)8-7-13-16(22)6-5-12-15-10-24-17-9-11(21)3-4-14(17)19(15)25-18(12)13/h3-6,9,15,19,21-23H,7-8,10H2,1-2H3/t15-,19-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-22 +C05229 InChIKey KSSHIKBOZWMDTR-KXBFYZLASA-N Marvin 26.1 7 2026-09-22 +C05230 SMILE CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O C20H20O4 0 Marvin 26.1 7 2026-09-22 +C05230 InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-22 +C05230 InChIKey OFWYIUYVHYPQNX-JXFKEZNVSA-N Marvin 26.1 7 2026-09-22 +C05231 SMILE C[C@H]([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C05231 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13-,14+,18+,19+,20-,24+/m0/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C05231 InChIKey CCSDHAPTHIKZLY-VKBDFPRVSA-J Marvin 26.1 7 2026-09-22 +C05232 SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C05235 SMILE CC(=O)CO C3H6O2 0 Marvin 26.1 7 2026-09-22 +C05235 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C05235 InChIKey XLSMFKSTNGKWQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05239 SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-22 +C05239 InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-22 +C05239 InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05243 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C05243 InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C05243 InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +C05247 SMILE CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12 C20H15NO5 0 Marvin 26.1 7 2026-09-22 +C05247 InChI InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 C20H15NO5 0 Marvin 26.1 7 2026-09-22 +C05247 InChIKey UYMYPMGPARAZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05250 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +C05252 SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-22 +C05252 InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-22 +C05252 InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05253 SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-22 +C05253 InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-22 +C05253 InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05258 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05258 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05258 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-22 +C05259 SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05259 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05259 InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +C05260 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05260 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05260 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-22 +C05261 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05261 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05261 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +C05262 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05262 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05262 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-22 +C05263 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05263 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05263 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +C05264 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05264 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05264 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-22 +C05265 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05265 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05265 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +C05266 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05266 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05266 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-22 +C05267 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05267 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05267 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C05268 SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05268 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05268 InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-22 +C05269 SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05269 InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05269 InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +C05270 SMILE CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05270 InChI InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05270 InChIKey OEXFMSFODMQEPE-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +C05271 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05271 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05271 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-22 +C05272 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05272 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05272 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-22 +C05273 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05273 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05273 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-22 +C05274 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05274 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05274 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +C05275 SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05275 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05275 InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-22 +C05276 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05276 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05276 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-22 +C05278 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05278 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05278 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-22 +C05279 SMILE CCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05279 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,12-13,20-22,26-28,32,43-44H,4-7,10-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05279 InChIKey BNPQDIKRZDRREL-GQUYLXGASA-I Marvin 26.1 7 2026-09-22 +C05280 SMILE CCCCC\C=C/C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05280 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h8-9,11-12,20-22,26-28,32,43-44H,4-7,10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b9-8-,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05280 InChIKey KEPSPLQXVPROMK-ASJCJLDXSA-I Marvin 26.1 7 2026-09-22 +C05281 SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +C05281 InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +C05281 InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05282 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +C05282 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +C05282 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +C05283 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +C05283 InChI InChI=1S/C10H17N3O6/c11-5(9(16)17)1-4-8(15)13-6(10(18)19)2-3-7(12)14/h5-6H,1-4,11H2,(H2,12,14)(H,13,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +C05283 InChIKey JBFYFLXEJFQWMU-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +C05284 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05284 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05284 InChIKey WSCUHXPGYUMQEX-KCZNZURUSA-N Marvin 26.1 7 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C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)C2=O C18H22O3 0 Marvin 26.1 7 2026-09-22 +C05300 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +C05300 InChIKey WPOCIZJTELRQMF-QFXBJFAPSA-N Marvin 26.1 7 2026-09-22 +C05301 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)c(O)cc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +C05301 InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +C05301 InChIKey DILDHNKDVHLEQB-XSSYPUMDSA-N Marvin 26.1 7 2026-09-22 +C05302 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05302 InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C05302 InChIKey CQOQDQWUFQDJMK-SSTWWWIQSA-N Marvin 26.1 7 2026-09-22 +C05306 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O5 2 Marvin 26.1 7 2026-09-22 +C05306 InChI InChI=1S/C55H74N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51,56-57H,1,14-25,27H2,2-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H74MgN4O5 2 Marvin 26.1 7 2026-09-22 +C05306 InChIKey CAYXHNAXRXQMMG-AELXDTJTSA-N Marvin 26.1 7 2026-09-22 +C05307 SMILE [Mg++].CCC1=C2C=C3N=C4\C(C(C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=CO)C(C=C)=C4C)[C@@H](C)[C@@H]3CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H73MgN4O6 3 Marvin 26.1 7 2026-09-22 +C05307 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62);/q;+2/p+1/b34-25+;/t32-,33-,36+,40+,51?;/m1./s1 C55H73MgN4O6 3 Marvin 26.1 7 2026-09-22 +C05307 InChIKey MSLKMRUEVOYOOZ-IOBBVUIDSA-O Marvin 26.1 7 2026-09-22 +C05308 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C05308 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C05308 InChIKey UOJPTUWXHXNLDB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C05312 SMILE [*]NC(=O)[CH]NC([*])=O C3H3N2O2R2 0 Marvin 26.1 7 2026-09-22 +C05313 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-22 +C05313 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-22 +C05313 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-22 +C05314 SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-22 +C05314 InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-22 +C05314 InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05315 SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC C21H22NO4 1 Marvin 26.1 7 2026-09-22 +C05315 InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 C21H22NO4 1 Marvin 26.1 7 2026-09-22 +C05315 InChIKey QUCQEUCGKKTEBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05316 SMILE COc1cc2OCOc2c2CN(C)c3c(cc(OC)c4cc5OCOc5cc34)-c12 C22H19NO6 0 Marvin 26.1 7 2026-09-22 +C05316 InChI InChI=1S/C22H19NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-7H,8-10H2,1-3H3 C22H19NO6 0 Marvin 26.1 7 2026-09-22 +C05316 InChIKey RTVFIUBAXAZKSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05317 SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C05317 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C05317 InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05318 SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-22 +C05318 InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-22 +C05318 InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-22 +C05319 SMILE C[S+](C)CC[C@H](NC([*])=O)C(=O)N[*] C7H13N2O2R2S 1 Marvin 26.1 7 2026-09-22 +C05320 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2R2 1 Marvin 26.1 7 2026-09-22 +C05321 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2R2 1 Marvin 26.1 7 2026-09-22 +C05322 SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C05322 InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C05322 InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-22 +C05324 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +C05324 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +C05324 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +C05325 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2cncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +C05325 InChI InChI=1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/p-2/t6-,7-,8-,10-/m1/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +C05325 InChIKey MCWDCZIDTUQRHK-FDDDBJFASA-L Marvin 26.1 7 2026-09-22 +C05326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1)N1C=CC(=O)NC1=O C19H20N4O11PR2 -1 Marvin 26.1 7 2026-09-22 +C05328 SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C05334 InChIKey HMUJXQRRKBLVOO-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C05335 SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +C05335 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +C05335 InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C05337 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C05337 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C05337 InChIKey IIWDDMINEZBCTG-RUAADODMSA-I Marvin 26.1 7 2026-09-22 +C05338 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05338 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05338 InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C05339 SMILE [O-]P=O O2P -1 Marvin 26.1 7 2026-09-22 +C05339 InChI InChI=1S/HO2P/c1-3-2/h(H,1,2)/p-1 O2P -1 Marvin 26.1 7 2026-09-22 +C05339 InChIKey GQZXNSPRSGFJLY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05340 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CC[NH3+])C([O-])=O C9H19N5O3 0 Marvin 26.1 7 2026-09-22 +C05340 InChI InChI=1S/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/t6-/m0/s1 C9H19N5O3 0 Marvin 26.1 7 2026-09-22 +C05340 InChIKey DLRGFJGVZXSSTP-LURJTMIESA-N Marvin 26.1 7 2026-09-22 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CN(C)C1=[NH+][C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4N=C(C)[O-])[C@@H](O)[C@H]3N=C(C)[O-])[C@@H](CO)[C@@H]2O1 C25H41N4O14 -1 Marvin 26.1 7 2026-09-22 +C05346 InChI InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/p-1/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1 C25H41N4O14 -1 Marvin 26.1 7 2026-09-22 +C05346 InChIKey MDWNFWDBQGOKNZ-XYUDZHFQSA-M Marvin 26.1 7 2026-09-22 +C05349 SMILE [O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H18FN3O3 0 Marvin 26.1 7 2026-09-22 +C05349 InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) C17H18FN3O3 0 Marvin 26.1 7 2026-09-22 +C05349 InChIKey MYSWGUAQZAJSOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05350 SMILE O\C(=C/c1ccc(O)cc1)C([O-])=O C9H7O4 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InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C05356 InChIKey JNUUNUQHXIOFDA-JGKLHWIESA-M Marvin 26.1 7 2026-09-22 +C05360 SMILE N=N H2N2 0 Marvin 26.1 7 2026-09-22 +C05360 InChI InChI=1S/H2N2/c1-2/h1-2H H2N2 0 Marvin 26.1 7 2026-09-22 +C05360 InChIKey RAABOESOVLLHRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05361 SMILE NN H4N2 0 Marvin 26.1 7 2026-09-22 +C05361 InChI InChI=1S/H4N2/c1-2/h1-2H2 H4N2 0 Marvin 26.1 7 2026-09-22 +C05361 InChIKey OAKJQQAXSVQMHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05364 SMILE [O-]C(=O)C\C(=C\C(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +C05364 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-1- C7H3O7 -3 Marvin 26.1 7 2026-09-22 +C05364 InChIKey POTZSFVTPSBXLW-IWQZZHSRSA-K Marvin 26.1 7 2026-09-22 +C05366 SMILE 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InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +C05444 InChIKey OQIJRBFRXGIHMI-UGMUFZQESA-N Marvin 26.1 7 2026-09-22 +C05445 SMILE CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05445 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05445 InChIKey YWGOKHMOJTZGBN-UGMUFZQESA-N Marvin 26.1 7 2026-09-22 +C05446 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O4 0 Marvin 26.1 7 2026-09-22 +C05446 InChI InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O4 0 Marvin 26.1 7 2026-09-22 +C05446 InChIKey XJZGNVBLVFOSKJ-XZULNKEGSA-N Marvin 26.1 7 2026-09-22 +C05447 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C05447 InChI InChI=1S/C48H78N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h9,24-26,28-34,36,38-40,44,56-57,59-60H,7-8,10-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/b27-9+/t26-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C05447 InChIKey SEBZZAWTQNNGPK-RDYMGNODSA-I Marvin 26.1 7 2026-09-22 +C05448 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05448 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05448 InChIKey SZBMUAIJWNJARR-LUAYSRQUSA-I Marvin 26.1 7 2026-09-22 +C05449 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05449 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05449 InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-I Marvin 26.1 7 2026-09-22 +C05450 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-22 +C05450 InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O21P3S -5 Marvin 26.1 7 2026-09-22 +C05450 InChIKey PXHZOQNODUPJKC-YZBUYOTGSA-I Marvin 26.1 7 2026-09-22 +C05451 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +C05451 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C05451 InChIKey HWOOALPDOJHOPO-YREUSXKVSA-N Marvin 26.1 7 2026-09-22 +C05452 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +C05452 InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +C05452 InChIKey APYVEUGLZHAHDJ-TVRYRFOISA-N Marvin 26.1 7 2026-09-22 +C05453 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05453 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05453 InChIKey HHVQPBXBALLUDF-QORHGLQKSA-N Marvin 26.1 7 2026-09-22 +C05454 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-22 +C05454 InChI InChI=1S/C27H48O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-25,28-30H,6-15H2,1-5H3/t17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +C05454 InChIKey RIVQQZVHIVNQFH-XJZYBRFWSA-N Marvin 26.1 7 2026-09-22 +C05455 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +C05455 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +C05455 InChIKey IOIZWEJGGCZDOL-RQDYSCIWSA-N Marvin 26.1 7 2026-09-22 +C05458 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05458 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C05458 InChIKey HHVQPBXBALLUDF-FJRVRIDVSA-N Marvin 26.1 7 2026-09-22 +C05460 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05460 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C05460 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-22 +C05463 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +C05463 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19?,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +C05463 InChIKey AWDRATDZQPNJFN-JCAYPLLTSA-L Marvin 26.1 7 2026-09-22 +C05464 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C05464 InChI InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C05464 InChIKey WVULKSPCQVQLCU-BUXLTGKBSA-L Marvin 26.1 7 2026-09-22 +C05465 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +C05465 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +C05465 InChIKey BHTRKEVKTKCXOH-BJLOMENOSA-L Marvin 26.1 7 2026-09-22 +C05466 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C05466 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +C05466 InChIKey GHCZAUBVMUEKKP-GYPHWSFCSA-L Marvin 26.1 7 2026-09-22 +C05467 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-22 +C05467 InChI InChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-5/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-22 +C05467 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-I Marvin 26.1 7 2026-09-22 +C05468 SMILE CC(CCCC(CO)COS([O-])(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C C27H47O8S -1 Marvin 26.1 7 2026-09-22 +C05468 InChI InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/p-1/t16?,17?,18?,19-,20?,21?,22?,23-,24+,25?,26?,27?/m1/s1 C27H47O8S -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +C05503 InChIKey MUOHJTRCBBDUOW-QXYWQCSFSA-M Marvin 26.1 7 2026-09-22 +C05504 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C05504 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C05504 InChIKey FQYGGFDZJFIDPU-JRSYHJKYSA-M Marvin 26.1 7 2026-09-22 +C05512 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +C05512 InChI 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InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-22 +C05526 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-22 +C05527 SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-22 +C05527 InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-22 +C05527 InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05528 SMILE [O-]C(=O)C(=O)CS([O-])(=O)=O C3H2O6S -2 Marvin 26.1 7 2026-09-22 +C05528 InChI InChI=1S/C3H4O6S/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H,7,8,9)/p-2 C3H2O6S -2 Marvin 26.1 7 2026-09-22 +C05528 InChIKey BUTHMSUEBYPMKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05529 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-22 +C05529 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-22 +C05529 InChIKey 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InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +C05539 InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +C05544 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2R2 1 Marvin 26.1 7 2026-09-22 +C05545 SMILE C[NH+](C)CCCC[C@H](NC([*])=O)C(=O)N[*] C9H18N3O2R2 1 Marvin 26.1 7 2026-09-22 +C05546 SMILE C[N+](C)(C)CCCC[C@H](NC([*])=O)C(=O)N[*] C10H20N3O2R2 1 Marvin 26.1 7 2026-09-22 +C05548 SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C05548 InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C05548 InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05551 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O4S -2 Marvin 26.1 7 2026-09-22 +C05551 InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O4S -2 Marvin 26.1 7 2026-09-22 +C05551 InChIKey JGSARLDLIJGVTE-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +C05552 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SCC2[NH+]=C([O-])NC12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-22 +C05552 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12-,14?/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-22 +C05552 InChIKey BAQMYDQNMFBZNA-ATWGWHJKSA-N Marvin 26.1 7 2026-09-22 +C05554 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +C05554 InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +C05554 InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-22 +C05556 SMILE CC(C)[C@@H](N=C([O-])C(CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +C05556 InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9?,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +C05556 InChIKey BYEIJZFKOAXBBV-PGIIIRCOSA-K Marvin 26.1 7 2026-09-22 +C05557 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +C05557 InChI 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C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-22 +C05625 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-22 +C05625 InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-22 +C05627 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +C05627 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-22 +C05627 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05629 SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-22 +C05629 InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-22 +C05629 InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05631 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C05631 InChI InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C05631 InChIKey SBHXYTNGIZCORC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C05634 SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C05634 InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C05634 InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05635 SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +C05635 InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +C05635 InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05636 SMILE Nc1c(O)cccc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C05636 InChI InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C05636 InChIKey ODOPEICAGBYCFH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05637 SMILE Oc1ccnc2c(O)cccc12 C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C05637 InChI InChI=1S/C9H7NO2/c11-7-4-5-10-9-6(7)2-1-3-8(9)12/h1-5,12H,(H,10,11) C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C05637 InChIKey PYELIMVFIITPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05638 SMILE Nc1ccc(O)cc1C(=O)CC[NH3+] C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C05638 InChI InChI=1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2/p+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C05638 InChIKey JANBBPTXDKFOQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05639 SMILE Oc1ccc2NC=CC(=O)c2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C05639 InChI InChI=1S/C9H7NO2/c11-6-1-2-8-7(5-6)9(12)3-4-10-8/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C05639 InChIKey XFALURCRIGINGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05640 SMILE NC1=C(C([O-])=O)C2=Nc3c(OC2=CC1=O)cccc3C([O-])=O C14H6N2O6 -2 Marvin 26.1 7 2026-09-22 +C05640 InChI InChI=1S/C14H8N2O6/c15-10-6(17)4-8-12(9(10)14(20)21)16-11-5(13(18)19)2-1-3-7(11)22-8/h1-4H,15H2,(H,18,19)(H,20,21)/p-2 C14H6N2O6 -2 Marvin 26.1 7 2026-09-22 +C05640 InChIKey FSBKJYLVDRVPTK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05641 SMILE Oc1cc(nc(O)c1\C=C/C(=O)C([O-])=O)C([O-])=O C10H5NO7 -2 Marvin 26.1 7 2026-09-22 +C05641 InChI InChI=1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/p-2/b2-1- C10H5NO7 -2 Marvin 26.1 7 2026-09-22 +C05641 InChIKey ATWKTZAAIUROID-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +C05642 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C05642 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C05642 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05643 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C05643 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C05643 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05644 SMILE CC(C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-22 +C05644 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1 C12H10NO3 -1 Marvin 26.1 7 2026-09-22 +C05644 InChIKey VSANSNPZLCXLRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05645 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05645 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05645 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05646 SMILE Oc1ccc2[nH]cc(CC(=O)C([O-])=O)c2c1 C11H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05646 InChI InChI=1S/C11H9NO4/c13-7-1-2-9-8(4-7)6(5-12-9)3-10(14)11(15)16/h1-2,4-5,12-13H,3H2,(H,15,16)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05646 InChIKey HKNXPMPZYQXTDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05647 SMILE [NH3+]CCC(=O)c1cc(O)ccc1[NH+]=C[O-] C10H13N2O3 1 Marvin 26.1 7 2026-09-22 +C05647 InChI InChI=1S/C10H12N2O3/c11-4-3-10(15)8-5-7(14)1-2-9(8)12-6-13/h1-2,5-6,14H,3-4,11H2,(H,12,13)/p+1 C10H13N2O3 1 Marvin 26.1 7 2026-09-22 +C05647 InChIKey CKAXPTWYSHDIBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05648 SMILE [NH3+][C@@H](CC(=O)c1cc(O)ccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-22 +C05648 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)/t8-/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-22 +C05648 InChIKey LSTOUSIIVKMJBU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C05649 SMILE C1CN=C2N=CN=CC2=N1 C6H6N4 0 Marvin 26.1 7 2026-09-22 +C05649 InChI InChI=1S/C6H6N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4H,1-2H2 C6H6N4 0 Marvin 26.1 7 2026-09-22 +C05649 InChIKey KVDQMARGGBLIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05650 SMILE C1CN=C2NC=NC=C2N1 C6H8N4 0 Marvin 26.1 7 2026-09-22 +C05650 InChI InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10) C6H8N4 0 Marvin 26.1 7 2026-09-22 +C05650 InChIKey IDAICLIJTRXNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05651 SMILE Nc1ccc(O)cc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +C05651 InChI InChI=1S/C10H12N2O4/c11-7-2-1-5(13)3-6(7)9(14)4-8(12)10(15)16/h1-3,8,13H,4,11-12H2,(H,15,16)/t8-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +C05651 InChIKey OTDQYOVYQQZAJL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C05652 SMILE Nc1ccc(O)cc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05652 InChI InChI=1S/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05652 InChIKey MISPYSDHCLFNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05653 SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +C05653 InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +C05653 InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05654 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05654 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05654 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05655 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-22 +C05655 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-22 +C05655 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05656 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-22 +C05656 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-22 +C05656 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05657 SMILE OC(Cc1c[nH]c2cc(O)ccc12)C([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-22 +C05657 InChI InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-22 +C05657 InChIKey QVXYTCLWWRPFPW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05658 SMILE Oc1c[nH]c2ccccc12 C8H7NO 0 Marvin 26.1 7 2026-09-22 +C05658 InChI InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-22 +C05658 InChIKey PCKPVGOLPKLUHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05659 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +C05659 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +C05659 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05660 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +C05660 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +C05660 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05662 SMILE O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C05662 InChI InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +C05662 InChIKey OEJZZCGRGVFWHK-WVZVXSGGSA-K Marvin 26.1 7 2026-09-22 +C05663 SMILE Oc1ccc2NC(=CC(=O)c2c1)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +C05663 InChI InChI=1S/C10H7NO4/c12-5-1-2-7-6(3-5)9(13)4-8(11-7)10(14)15/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +C05663 InChIKey CQUUHDQRJWXDPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05665 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-22 +C05665 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 +C05665 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05668 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05668 InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05668 InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +C05669 SMILE [O-]C(=O)CC[N+]([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +C05669 InChI InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +C05669 InChIKey WBLZUCOIBUDNBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05670 SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-22 +C05670 InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-22 +C05670 InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05672 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C05672 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C05672 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05673 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-22 +C05673 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-22 +C05673 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +C05674 SMILE C[N+](C)(C)CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-22 +C05674 InChI InChI=1S/C14H26N4O10P2/c1-18(2,3)6-7-29(22,23)28-30(24,25)26-8-9-11(19)12(20)13(27-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O10P2 -2 Marvin 26.1 7 2026-09-22 +C05674 InChIKey RNUGPSIGKYHQNQ-OJAKKHQRSA-L Marvin 26.1 7 2026-09-22 +C05675 SMILE [NH3+]CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C7H12NO7PR2 0 Marvin 26.1 7 2026-09-22 +C05676 SMILE C[N+](C)(C)CCP([O-])(=O)OCC(COC([*])=O)OC([*])=O C10H18NO7PR2 0 Marvin 26.1 7 2026-09-22 +C05678 SMILE [NH3+]CC(O)P(O)([O-])=O C2H8NO4P 0 Marvin 26.1 7 2026-09-22 +C05678 InChI InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7) C2H8NO4P 0 Marvin 26.1 7 2026-09-22 +C05678 InChIKey RTTXIBKRJFIBBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05679 SMILE C[NH2+]CCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-22 +C05679 InChI InChI=1S/C3H10NO3P/c1-4-2-3-8(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-22 +C05679 InChIKey KMMKKNKMHUQJAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05680 SMILE C[NH+](C)CCP(O)([O-])=O C4H12NO3P 0 Marvin 26.1 7 2026-09-22 +C05680 InChI InChI=1S/C4H12NO3P/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H2,6,7,8) C4H12NO3P 0 Marvin 26.1 7 2026-09-22 +C05680 InChIKey QVUUJUCAEDDQDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05681 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)CC[NH3+])NC([*])=O C21H42N2O5PR 0 Marvin 26.1 7 2026-09-22 +C05682 SMILE OP([O-])(=O)CC([O-])=O C2H3O5P -2 Marvin 26.1 7 2026-09-22 +C05682 InChI InChI=1S/C2H5O5P/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H2,5,6,7)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-22 +C05682 InChIKey XUYJLQHKOGNDPB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05683 SMILE C[C@H](CCC([O-])=NCCP(O)([O-])=O)[C@H]1CC[C@H]2[C@@H]3C(O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H44NO7P -2 Marvin 26.1 7 2026-09-22 +C05683 InChI InChI=1S/C26H46NO7P/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H2,32,33,34)/p-2/t15-,16+,17-,18-,19+,20+,21?,22+,24+,25+,26-/m1/s1 C26H44NO7P -2 Marvin 26.1 7 2026-09-22 +C05683 InChIKey BGUPNWPPECTFDP-RUUYYOGZSA-L Marvin 26.1 7 2026-09-22 +C05684 SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-22 +C05684 InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-22 +C05684 InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05686 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-22 +C05686 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-22 +C05686 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C05688 SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +C05688 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +C05688 InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C05689 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +C05689 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +C05689 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C05690 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-22 +C05690 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-22 +C05690 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C05691 SMILE C[Se+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-22 +C05691 InChI InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27?/m0/s1 C15H24N6O5Se 2 Marvin 26.1 7 2026-09-22 +C05691 InChIKey GGJFWMOVUFBSIN-AIRLBKTGSA-P Marvin 26.1 7 2026-09-22 +C05692 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[Se]CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5Se 1 Marvin 26.1 7 2026-09-22 +C05692 InChI InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5Se 1 Marvin 26.1 7 2026-09-22 +C05692 InChIKey UVSMMLABJBJNGH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-22 +C05695 SMILE C[Se]CC(N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-22 +C05695 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6?/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-22 +C05695 InChIKey IEFQLTYCECVOLL-ZBHICJROSA-L Marvin 26.1 7 2026-09-22 +C05696 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-22 +C05696 InChI InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O13P2Se -3 Marvin 26.1 7 2026-09-22 +C05696 InChIKey AZRLZPIFEZUZLW-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C05697 SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-22 +C05697 InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-22 +C05697 InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05698 SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +C05698 InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +C05698 InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C05699 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +C05699 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +C05699 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +C05702 SMILE [NH3+]C(CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +C05702 InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2 C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +C05702 InChIKey FXDNYOANAXWZHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05703 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-22 +C05703 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-22 +C05703 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05704 SMILE [NH3+][C@@H](C[Se][Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-22 +C05704 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-22 +C05704 InChIKey JULROCUWKLNBSN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +C05705 SMILE [NH3+][C@@H](C[Se]([O-])=O)C([O-])=O C3H6NO4Se -1 Marvin 26.1 7 2026-09-22 +C05705 InChI InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4Se -1 Marvin 26.1 7 2026-09-22 +C05705 InChIKey CNQFMZMZJWKKEH-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C05706 SMILE C\C=C\[Se](=O)C[C@H]([NH3+])C([O-])=O C6H11NO3Se 0 Marvin 26.1 7 2026-09-22 +C05706 InChI InChI=1S/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3Se 0 Marvin 26.1 7 2026-09-22 +C05706 InChIKey QIFLCDIYNONQHT-FTJYXMLISA-N Marvin 26.1 7 2026-09-22 +C05707 SMILE [NH3+][C@@H](CC[Se][Se]CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-22 +C05707 InChI InChI=1S/C8H16N2O4Se2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4Se2 0 Marvin 26.1 7 2026-09-22 +C05707 InChIKey NBQXBIDZPLKFHR-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +C05708 SMILE C[Se](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3Se 0 Marvin 26.1 7 2026-09-22 +C05708 InChI InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1 C5H11NO3Se 0 Marvin 26.1 7 2026-09-22 +C05708 InChIKey KGXZPWNBFWCDRF-YGVKFDHGSA-N Marvin 26.1 7 2026-09-22 +C05710 SMILE O[NH2+][C@@H]([*])C([O-])=O C2H4NO3R 0 Marvin 26.1 7 2026-09-22 +C05711 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC#N)C([O-])=O)C([O-])=O C9H11N3O5 -2 Marvin 26.1 7 2026-09-22 +C05711 InChI InChI=1S/C9H13N3O5/c10-4-3-6(9(16)17)12-7(13)2-1-5(11)8(14)15/h5-6H,1-3,11H2,(H,12,13)(H,14,15)(H,16,17)/p-2/t5-,6-/m0/s1 C9H11N3O5 -2 Marvin 26.1 7 2026-09-22 +C05711 InChIKey QUAADUAOVLZBJM-WDSKDSINSA-L Marvin 26.1 7 2026-09-22 +C05712 SMILE OC([*])([*])C#N C2HNOR2 0 Marvin 26.1 7 2026-09-22 +C05713 SMILE OC[C@H]1O[C@@H](OC([*])([*])C#N)[C@H](O)[C@@H](O)[C@@H]1O C8H11NO6R2 0 Marvin 26.1 7 2026-09-22 +C05714 SMILE CC(N)C#N C3H6N2 0 Marvin 26.1 7 2026-09-22 +C05714 InChI InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3 C3H6N2 0 Marvin 26.1 7 2026-09-22 +C05714 InChIKey UAMZETBJZRERCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05715 SMILE NC(CCC([O-])=O)C#N C5H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05715 InChI InChI=1S/C5H8N2O2/c6-3-4(7)1-2-5(8)9/h4H,1-2,7H2,(H,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05715 InChIKey DXWQLTOXWVWMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05717 SMILE [NH3+]C(CCC#N)C([O-])=O C5H8N2O2 0 Marvin 26.1 7 2026-09-22 +C05717 InChI InChI=1S/C5H8N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9) C5H8N2O2 0 Marvin 26.1 7 2026-09-22 +C05717 InChIKey VZSTVUJXUYNIOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05718 SMILE O\N=C(/[*])C([O-])=O C2HNO3R -1 Marvin 26.1 7 2026-09-22 +C05720 SMILE Oc1ccc(Nc2cc(Cl)c(O)c(Cl)c2)cc1 C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C05720 InChI InChI=1S/C12H9Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,15-17H C12H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C05720 InChIKey IFTGQCOAUCEONK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05721 SMILE CN(C)c1ccc2Nc3ccc(cc3Sc2c1)N(C)C C16H19N3S 0 Marvin 26.1 7 2026-09-22 +C05721 InChI InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3 C16H19N3S 0 Marvin 26.1 7 2026-09-22 +C05721 InChIKey QTWZICCBKBYHDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05726 SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +C05727 SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3RS -1 Marvin 26.1 7 2026-09-22 +C05729 SMILE [NH3+][C@@H](CS[*])C(=O)NCC([O-])=O C5H9N2O3RS 0 Marvin 26.1 7 2026-09-22 +C05730 SMILE [NH3+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C17H33N6O5S -1 Marvin 26.1 7 2026-09-22 +C05730 InChI InChI=1S/C17H34N6O5S/c18-6-1-2-7-20-8-3-9-21-15(25)10-22-16(26)13(11-29)23-14(24)5-4-12(19)17(27)28/h12-13,20,29H,1-11,18-19H2,(H,21,25)(H,22,26)(H,23,24)(H,27,28)/p-1/t12-,13-/m0/s1 C17H33N6O5S -1 Marvin 26.1 7 2026-09-22 +C05730 InChIKey NEDQLXHBVHSKNV-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +C05731 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)C(=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +C05731 InChI InChI=1S/C12H20O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-7,9-11,13-17,19-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +C05731 InChIKey CUKZGOBWGGOLIQ-QRDRGOPVSA-N Marvin 26.1 7 2026-09-22 +C05744 SMILE CC(=O)CC(=O)S[*] C4H5O2RS 0 Marvin 26.1 7 2026-09-22 +C05745 SMILE CCCC(=O)S[*] C4H7ORS 0 Marvin 26.1 7 2026-09-22 +C05746 SMILE CCCC(=O)CC(=O)S[*] C6H9O2RS 0 Marvin 26.1 7 2026-09-22 +C05747 SMILE CCC[C@@H](O)CC(=O)S[*] C6H11O2RS 0 Marvin 26.1 7 2026-09-22 +C05748 SMILE CCC\C=C\C(=O)S[*] C6H9ORS 0 Marvin 26.1 7 2026-09-22 +C05749 SMILE CCCCCC(=O)S[*] C6H11ORS 0 Marvin 26.1 7 2026-09-22 +C05750 SMILE CCCCCC(=O)CC(=O)S[*] C8H13O2RS 0 Marvin 26.1 7 2026-09-22 +C05751 SMILE CCCCC\C=C\C(=O)S[*] C8H13ORS 0 Marvin 26.1 7 2026-09-22 +C05752 SMILE CCCCCCCC(=O)S[*] C8H15ORS 0 Marvin 26.1 7 2026-09-22 +C05753 SMILE CCCCCCCC(=O)CC(=O)S[*] C10H17O2RS 0 Marvin 26.1 7 2026-09-22 +C05754 SMILE CCCCCCC\C=C\C(=O)S[*] C10H17ORS 0 Marvin 26.1 7 2026-09-22 +C05755 SMILE CCCCCCCCCC(=O)S[*] C10H19ORS 0 Marvin 26.1 7 2026-09-22 +C05756 SMILE CCCCCCCCCC(=O)CC(=O)S[*] C12H21O2RS 0 Marvin 26.1 7 2026-09-22 +C05757 SMILE CCCCCCCCC[C@@H](O)CC(=O)S[*] C12H23O2RS 0 Marvin 26.1 7 2026-09-22 +C05758 SMILE CCCCCCCCC\C=C\C(=O)S[*] C12H21ORS 0 Marvin 26.1 7 2026-09-22 +C05759 SMILE CCCCCCCCCCCC(=O)CC(=O)S[*] C14H25O2RS 0 Marvin 26.1 7 2026-09-22 +C05760 SMILE CCCCCCCCCCC\C=C\C(=O)S[*] C14H25ORS 0 Marvin 26.1 7 2026-09-22 +C05761 SMILE CCCCCCCCCCCCCC(=O)S[*] C14H27ORS 0 Marvin 26.1 7 2026-09-22 +C05762 SMILE CCCCCCCCCCCCCC(=O)CC(=O)S[*] C16H29O2RS 0 Marvin 26.1 7 2026-09-22 +C05763 SMILE CCCCCCCCCCCCC\C=C\C(=O)S[*] C16H29ORS 0 Marvin 26.1 7 2026-09-22 +C05764 SMILE CCCCCCCCCCCCCCCC(=O)S[*] C16H31ORS 0 Marvin 26.1 7 2026-09-22 +C05765 SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OP([O-])([O-])=O C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +C05765 InChI InChI=1S/C5H10NO7P/c6-3(1-2-4(7)8)5(9)13-14(10,11)12/h3H,1-2,6H2,(H,7,8)(H2,10,11,12)/p-2/t3-/m0/s1 C5H8NO7P -2 Marvin 26.1 7 2026-09-22 +C05765 InChIKey YHMNHCAJNORJNE-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +C05766 SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +C05766 InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +C05766 InChIKey QTTNOSKSLATGQB-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C05767 SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +C05767 InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +C05767 InChIKey DAFUFNRZWDWXJP-JRHDEHKPSA-F Marvin 26.1 7 2026-09-22 +C05768 SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +C05768 InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +C05768 InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C05769 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +C05769 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +C05769 InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-22 +C05770 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +C05770 InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +C05770 InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-22 +C05771 SMILE CC(O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-22 +C05771 InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +C05771 InChIKey HXKKHQJGJAFBHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05772 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +C05772 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +C05772 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-22 +C05773 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +C05773 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +C05773 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-22 +C05774 SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 +C05774 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 +C05774 InChIKey BKQPJHODCLLECL-FGSUPGCXSA-K Marvin 26.1 7 2026-09-22 +C05775 SMILE Cc1cc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C C14H18N2O4 0 Marvin 26.1 7 2026-09-22 +C05775 InChI InChI=1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1 C14H18N2O4 0 Marvin 26.1 7 2026-09-22 +C05775 InChIKey HLRUKOJSWOKCPP-SYQHCUMBSA-N Marvin 26.1 7 2026-09-22 +C05776 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+][*])\C1=C(C)/C1=[NH+]/C(=C\C3=[NH+]/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)/[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H90CoN13O14PR 2 Marvin 26.1 7 2026-09-22 +C05777 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)[C@@H](CC1=N2)N=C35)=N4 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 +C05777 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-5/t18-,19-,20-,21-,22+,23+,25+,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 +C05777 InChIKey CHVWTBUDWUYSFF-SXMZNAGASA-I Marvin 26.1 7 2026-09-22 +C05778 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +C05778 InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +C05778 InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-22 +C05786 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +C05786 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +C05786 InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-22 +C05787 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +C05787 InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-4/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +C05787 InChIKey SCJLWMXOOYZBTH-BTVQFETGSA-J Marvin 26.1 7 2026-09-22 +C05789 SMILE CCC1C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H45N4O6 -3 Marvin 26.1 7 2026-09-22 +C05789 InChI InChI=1S/C33H48N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h16,19-21,26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H45N4O6 -3 Marvin 26.1 7 2026-09-22 +C05789 InChIKey VKGRRZVYCXLHII-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C05790 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C([O-])C(CC)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H41N4O6 -3 Marvin 26.1 7 2026-09-22 +C05790 InChI InChI=1S/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H41N4O6 -3 Marvin 26.1 7 2026-09-22 +C05790 InChIKey OBHRVMZSZIDDEK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C05791 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +C05791 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +C05791 InChIKey KSQFFJKKJAEKTB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C05793 SMILE CCC1C(Cc2[nH]c(\C=C3\N=C(CC4N=C([O-])C(CC)C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C([O-])C1C C33H42N4O6 -4 Marvin 26.1 7 2026-09-22 +C05793 InChI InChI=1S/C33H46N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15-16,19-21,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b28-15+ C33H42N4O6 -4 Marvin 26.1 7 2026-09-22 +C05793 InChIKey DEEUSUJLZQQESV-RWPZCVJISA-J Marvin 26.1 7 2026-09-22 +C05794 SMILE CCC1=C(C)C(O)=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +C05794 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +C05794 InChIKey KDCCOOGTVSRCHX-RWPZCVJISA-K Marvin 26.1 7 2026-09-22 +C05795 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H37N4O6 -3 Marvin 26.1 7 2026-09-22 +C05795 InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-22 +C05795 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-22 +C05797 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C55H74N4O5 0 Marvin 26.1 7 2026-09-22 +C05797 InChI InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,56,59H,1,14-25,27H2,2-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H74N4O5 0 Marvin 26.1 7 2026-09-22 +C05797 InChIKey CQIKWXUXPNUNDV-RCBXBCQGSA-N Marvin 26.1 7 2026-09-22 +C05798 SMILE CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OCC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O C56H78N4O6 0 Marvin 26.1 7 2026-09-22 +C05798 InChI InChI=1S/C56H78N4O6/c1-13-40-35(7)42-30-47-49(39(11)61)37(9)44(58-47)28-43-36(8)41(53(59-43)51-52(56(64)65-12)55(63)50-38(10)45(60-54(50)51)29-46(40)57-42)25-26-48(62)66-27-17-24-34(6)23-16-22-33(5)21-15-20-32(4)19-14-18-31(2)3/h24,28-33,35-36,40-41,52,58,60H,13-23,25-27H2,1-12H3/b34-24+,42-30-,43-28-,44-28-,45-29-,46-29-,47-30-,53-51-/t32-,33-,35-,36+,40-,41+,52-/m1/s1 C56H78N4O6 0 Marvin 26.1 7 2026-09-22 +C05798 InChIKey PLKAGOSWVNLWHI-QZLYJVGTSA-N Marvin 26.1 7 2026-09-22 +C05800 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C36H54O 0 Marvin 26.1 7 2026-09-22 +C05800 InChI InChI=1S/C36H54O/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)27-28-35-25-8-9-26-36(35)37/h8-9,15,17,19,21,23,25-27,37H,10-14,16,18,20,22,24,28H2,1-7H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C36H54O 0 Marvin 26.1 7 2026-09-22 +C05800 InChIKey SWYAYSXDWCPYPJ-DUBIXASGSA-N Marvin 26.1 7 2026-09-22 +C05801 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C36H54O2 0 Marvin 26.1 7 2026-09-22 +C05801 InChI InChI=1S/C36H54O2/c1-28(2)14-8-15-29(3)16-9-17-30(4)18-10-19-31(5)20-11-21-32(6)22-12-23-33(7)26-27-34-24-13-25-35(37)36(34)38/h13-14,16,18,20,22,24-26,37-38H,8-12,15,17,19,21,23,27H2,1-7H3/b29-16+,30-18+,31-20+,32-22+,33-26+ C36H54O2 0 Marvin 26.1 7 2026-09-22 +C05801 InChIKey LXZAKEGPNJYZBT-LSRIWWPWSA-N Marvin 26.1 7 2026-09-22 +C05802 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-22 +C05802 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-22 +C05802 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-22 +C05803 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-22 +C05803 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-22 +C05803 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-22 +C05804 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-22 +C05804 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-22 +C05804 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-22 +C05805 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H55O4 -1 Marvin 26.1 7 2026-09-22 +C05805 InChI InChI=1S/C38H56O4/c1-27(2)15-10-16-28(3)17-11-18-29(4)19-12-20-30(5)21-13-22-31(6)23-14-24-32(7)25-26-34-33(8)35(39)37(41)38(42-9)36(34)40/h15,17,19,21,23,25,41H,10-14,16,18,20,22,24,26H2,1-9H3/p-1/b28-17+,29-19+,30-21+,31-23+,32-25+ C38H55O4 -1 Marvin 26.1 7 2026-09-22 +C05805 InChIKey YPBJTTYNKXYYKL-HGJBZHBGSA-M Marvin 26.1 7 2026-09-22 +C05809 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-22 +C05809 InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-22 +C05809 InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-22 +C05810 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-22 +C05810 InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-22 +C05810 InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-22 +C05811 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-22 +C05811 InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-22 +C05811 InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-22 +C05812 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-22 +C05812 InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-22 +C05812 InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-22 +C05813 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-22 +C05813 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-22 +C05813 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-22 +C05814 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-22 +C05814 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-22 +C05814 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-22 +C05815 SMILE COC1=C([O-])C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H71O4 -1 Marvin 26.1 7 2026-09-22 +C05815 InChI InChI=1S/C48H72O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/p-1/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H71O4 -1 Marvin 26.1 7 2026-09-22 +C05815 InChIKey JCTZZCUQMAEFJG-WDXILIIOSA-M Marvin 26.1 7 2026-09-22 +C05817 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-22 +C05817 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +C05817 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-22 +C05820 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-22 +C05820 InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-22 +C05820 InChIKey UVSYURUCZPPUQD-VQPBACBFSA-N Marvin 26.1 7 2026-09-22 +C05821 SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +C05821 InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +C05821 InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-22 +C05822 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +C05822 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +C05822 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +C05823 SMILE O[C@@H](CS)C([O-])=O C3H5O3S -1 Marvin 26.1 7 2026-09-22 +C05823 InChI InChI=1S/C3H6O3S/c4-2(1-7)3(5)6/h2,4,7H,1H2,(H,5,6)/p-1/t2-/m0/s1 C3H5O3S -1 Marvin 26.1 7 2026-09-22 +C05823 InChIKey OLQOVQTWRIJPRE-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C05824 SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +C05824 InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +C05824 InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C05825 SMILE CC(=O)CCC([NH3+])C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +C05825 InChI InChI=1S/C6H11NO3/c1-4(8)2-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-22 +C05825 InChIKey KSIJECNNZVKMJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05827 SMILE Cn1c[nH+]c(CC=O)c1 C6H9N2O 1 Marvin 26.1 7 2026-09-22 +C05827 InChI InChI=1S/C6H8N2O/c1-8-4-6(2-3-9)7-5-8/h3-5H,2H2,1H3/p+1 C6H9N2O 1 Marvin 26.1 7 2026-09-22 +C05827 InChIKey GCQHUBANENYTLB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05828 SMILE Cn1c[nH+]c(CC([O-])=O)c1 C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +C05828 InChI InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +C05828 InChIKey ZHCKPJGJQOPTLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05829 SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-22 +C05829 InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-22 +C05829 InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +C05830 SMILE COc1cccc2c(O)cc(nc12)C([O-])=O C11H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05830 InChI InChI=1S/C11H9NO4/c1-16-9-4-2-3-6-8(13)5-7(11(14)15)12-10(6)9/h2-5H,1H3,(H,12,13)(H,14,15)/p-1 C11H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05830 InChIKey BXZSKDOPGDPDEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05831 SMILE COc1cccc(C([O-])=O)c1N C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +C05831 InChI InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +C05831 InChIKey SXOPCLUOUFQBJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05832 SMILE Oc1ccc2[nH]cc(CC([O-])=NCC([O-])=O)c2c1 C12H10N2O4 -2 Marvin 26.1 7 2026-09-22 +C05832 InChI InChI=1S/C12H12N2O4/c15-8-1-2-10-9(4-8)7(5-13-10)3-11(16)14-6-12(17)18/h1-2,4-5,13,15H,3,6H2,(H,14,16)(H,17,18)/p-2 C12H10N2O4 -2 Marvin 26.1 7 2026-09-22 +C05832 InChIKey LFUCRBSGQMAKCO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C05834 SMILE CC1(O)C([O-])=[NH+]c2ccccc12 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +C05834 InChI InChI=1S/C9H9NO2/c1-9(12)6-4-2-3-5-7(6)10-8(9)11/h2-5,12H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-22 +C05834 InChIKey XCHBYBKNFIOSBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05835 SMILE [O-]C=[NH+]c1ccccc1C(=O)CC([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05835 InChI InChI=1S/C10H9NO4/c12-6-11-8-4-2-1-3-7(8)9(13)5-10(14)15/h1-4,6H,5H2,(H,11,12)(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C05835 InChIKey ZGQVEYFFYPOUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05837 SMILE OC[C@H]1O[C@@H](SC(Cc2c[nH]c3ccccc23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-22 +C05837 InChI InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/p-1/t11-,13-,14+,15-,16+/m1/s1 C16H19N2O9S2 -1 Marvin 26.1 7 2026-09-22 +C05837 InChIKey DNDNWOWHUWNBCK-JZYAIQKZSA-M Marvin 26.1 7 2026-09-22 +C05838 SMILE Oc1ccccc1\C=C/C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C05838 InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5- C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C05838 InChIKey PMOWTIHVNWZYFI-WAYWQWQTSA-M Marvin 26.1 7 2026-09-22 +C05839 SMILE OC[C@H]1O[C@@H](Oc2ccccc2\C=C/C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-22 +C05839 InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-22 +C05839 InChIKey GVRIYIMNJGULCZ-QLFWQTQQSA-M Marvin 26.1 7 2026-09-22 +C05840 SMILE [O-]C(=O)CC(=[NH2+])C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +C05840 InChI InChI=1S/C4H5NO4/c5-2(4(8)9)1-3(6)7/h5H,1H2,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +C05840 InChIKey NMUOATVLLQEYHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05841 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=O C11H13NO6 0 Marvin 26.1 7 2026-09-22 +C05841 InChI InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/t7-,8-,9-,10-/m1/s1 C11H13NO6 0 Marvin 26.1 7 2026-09-22 +C05841 InChIKey PUEDDPCUCPRQNY-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-22 +C05842 SMILE CN1C=C(C=CC1=O)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05842 InChI InChI=1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05842 InChIKey JLQSXXWTCJPCBC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05843 SMILE CN1C=CC(=O)C(=C1)C([O-])=N C7H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05843 InChI InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)/p-1 C7H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C05843 InChIKey KTLRWTOPTKGYQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05844 SMILE [NH3+][C@@H](CCC([O-])=NCCS([O-])(=O)=O)C([O-])=O C7H12N2O6S -2 Marvin 26.1 7 2026-09-22 +C05844 InChI InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/p-2/t5-/m0/s1 C7H12N2O6S -2 Marvin 26.1 7 2026-09-22 +C05844 InChIKey WGXUDTHMEITUBO-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +C05845 SMILE CC(C)=CCC\C(C)=C\C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/C\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C54H84NO12P2 -3 Marvin 26.1 7 2026-09-22 +C05845 InChI InChI=1S/C54H87NO12P2/c1-38(2)15-14-16-39(3)17-18-40(4)19-20-41(5)21-22-42(6)23-24-43(7)25-26-44(8)27-28-45(9)29-30-46(10)31-32-47(11)33-34-48(12)35-36-64-68(60,61)67-69(62,63)66-54-51(55-49(13)57)53(59)52(58)50(37-56)65-54/h15,17,19,21,23,25,27,29,31,33,35,50-54,56,58-59H,14,16,18,20,22,24,26,28,30,32,34,36-37H2,1-13H3,(H,55,57)(H,60,61)(H,62,63)/p-3/b39-17+,40-19-,41-21-,42-23-,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-/t50-,51-,52+,53-,54-/m1/s1 C54H84NO12P2 -3 Marvin 26.1 7 2026-09-22 +C05845 InChIKey ZKFSHNSNRONOEA-IBNKLXSASA-K Marvin 26.1 7 2026-09-22 +C05849 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-22 +C05849 InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ C31H46O3 0 Marvin 26.1 7 2026-09-22 +C05849 InChIKey KUTXFBIHPWIDJQ-LKUDQCMESA-N Marvin 26.1 7 2026-09-22 +C05850 SMILE Cc1c(O)c2ccccc2c(O)c1[*] C11H9O2R 0 Marvin 26.1 7 2026-09-22 +C05851 SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-22 +C05851 InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-22 +C05851 InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05852 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C05852 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C05852 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05853 SMILE OCCc1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C05853 InChI InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 C8H10O 0 Marvin 26.1 7 2026-09-22 +C05853 InChIKey WRMNZCZEMHIOCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05855 SMILE OC\C=C\c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C15H20O7 0 Marvin 26.1 7 2026-09-22 +C05855 InChI InChI=1S/C15H20O7/c16-7-1-2-9-3-5-10(6-4-9)21-15-14(20)13(19)12(18)11(8-17)22-15/h1-6,11-20H,7-8H2/b2-1+/t11-,12-,13+,14-,15-/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-22 +C05855 InChIKey CRVXJSNSTGEXDX-HHMSBIESSA-N Marvin 26.1 7 2026-09-22 +C05856 SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-22 +C05856 InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-22 +C05856 InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C05892 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C05892 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C05892 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-22 +C05893 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +C05893 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +C05893 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-22 +C05894 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +C05894 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +C05894 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-22 +C05895 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +C05895 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +C05895 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-22 +C05897 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C05897 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C05897 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-22 +C05898 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +C05898 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +C05898 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-22 +C05901 SMILE Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1 C14H12O4 0 Marvin 26.1 7 2026-09-22 +C05901 InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ C14H12O4 0 Marvin 26.1 7 2026-09-22 +C05901 InChIKey CDRPUGZCRXZLFL-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +C05902 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +C05902 InChI InChI=1S/C16H12O6/c1-21-16-14(20)13-11(19)6-10(18)7-12(13)22-15(16)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +C05902 InChIKey VJJZJBUCDWKPLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05903 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C05903 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C05903 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05904 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1[O-] C15H10O5 0 Marvin 26.1 7 2026-09-22 +C05904 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-22 +C05904 InChIKey XVFMGWDSJLBXDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05905 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C05905 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C05905 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05906 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +C05906 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +C05906 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +C05907 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C05907 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C05907 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-22 +C05908 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C05908 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C05908 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05909 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O8 0 Marvin 26.1 7 2026-09-22 +C05909 InChI InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C15H14O8 0 Marvin 26.1 7 2026-09-22 +C05909 InChIKey ZEACOKJOQLAYTD-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +C05911 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C05911 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C05911 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C05912 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +C05912 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +C05912 InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-22 +C05913 SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +C05913 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +C05913 InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-22 +C05914 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28R 0 Marvin 26.1 7 2026-09-22 +C05915 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28R 0 Marvin 26.1 7 2026-09-22 +C05916 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[*] C20H28R 0 Marvin 26.1 7 2026-09-22 +C05917 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[*] C20H28R 0 Marvin 26.1 7 2026-09-22 +C05918 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C/C=O C20H26O 0 Marvin 26.1 7 2026-09-22 +C05918 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-22 +C05918 InChIKey QHNVWXUULMZJKD-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +C05919 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-22 +C05919 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-22 +C05919 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-22 +C05920 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=[*] C20H26R 0 Marvin 26.1 7 2026-09-22 +C05921 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +C05921 InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +C05921 InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-22 +C05922 SMILE O[C@H]1[C@@H](O)[C@H]([NH2+]C2=C(N=C[O-])C(O)=NC(=[NH2+])[N-]2)O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +C05922 InChI InChI=1S/C10H17N5O15P3/c11-10-14-7(4(12-2-16)8(19)15-10)13-9-6(18)5(17)3(28-9)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2-3,5-6,9,17-18H,1H2,(H8-,11,12,13,14,15,16,19,20,21,22,23,24,25,26)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +C05922 InChIKey DCDRZWPLOLPDAK-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +C05923 SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +C05923 InChI InChI=1S/C9H18N5O14P3/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(26-8)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2,4-5,8,15-16H,1,10H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/p-3/t2-,4-,5-,8-/m1/s1 C9H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +C05923 InChIKey CRXOALRUOMUPMC-UMMCILCDSA-K Marvin 26.1 7 2026-09-22 +C05924 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-22 +C05924 InChI InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/p-2/t2-,3+,9-/m1/s1 C10H12N5O6PS2 -2 Marvin 26.1 7 2026-09-22 +C05924 InChIKey HPEUEJRPDGMIMY-IFQPEPLCSA-L Marvin 26.1 7 2026-09-22 +C05925 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C05925 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C05925 InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +C05926 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-22 +C05926 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H11N5O4 0 Marvin 26.1 7 2026-09-22 +C05926 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +C05927 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-22 +C05927 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-22 +C05927 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-22 +C05928 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-22 +C05928 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-22 +C05928 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-22 +C05931 SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +C05931 InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +C05931 InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +C05932 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCC=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +C05932 InChI InChI=1S/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +C05932 InChIKey XTOKIEIBKARFSZ-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +C05933 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C05933 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C05933 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +C05936 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C05936 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C05936 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05938 SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C05938 InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C05938 InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +C05939 SMILE [NH3+][C@@H](CCC([O-])=NN1CCC[C@@H]1C([O-])=O)C([O-])=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-22 +C05939 InChI InChI=1S/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-2/t6-,7+/m0/s1 C10H15N3O5 -2 Marvin 26.1 7 2026-09-22 +C05939 InChIKey KWWHDNLMGLRNRN-NKWVEPMBSA-L Marvin 26.1 7 2026-09-22 +C05941 SMILE [NH3+]C[C@H](O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C05941 InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10)/t3-/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +C05941 InChIKey ICMJZHFYQVZYQN-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +C05942 SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-22 +C05942 InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-22 +C05942 InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C05944 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCCO C9H18NO4 -1 Marvin 26.1 7 2026-09-22 +C05944 InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/p-1/t7-/m0/s1 C9H18NO4 -1 Marvin 26.1 7 2026-09-22 +C05944 InChIKey SNPLKNRPJHDVJA-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C05945 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +C05945 InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +C05945 InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C05946 SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-22 +C05946 InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-22 +C05946 InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +C05947 SMILE [NH3+][C@@H](C[C@@H](O)C([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05947 InChI InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,3+/m0/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +C05947 InChIKey HBDWQSHEVMSFGY-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +C05949 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05949 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05949 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-22 +C05950 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-22 +C05950 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-22 +C05950 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-22 +C05951 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-22 +C05951 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-22 +C05951 InChIKey YEESKJGWJFYOOK-IJHYULJSSA-L Marvin 26.1 7 2026-09-22 +C05952 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +C05952 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +C05952 InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-22 +C05953 SMILE CCCCC[C@H](O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05953 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05953 InChIKey MYHXHCUNDDAEOZ-FOSBLDSVSA-M Marvin 26.1 7 2026-09-22 +C05954 SMILE CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC([O-])=O)C(=O)CC1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05954 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05954 InChIKey PRFXRIUZNKLRHM-HKVRTXJWSA-M Marvin 26.1 7 2026-09-22 +C05955 SMILE CCCCC[C@H](O)\C=C\C1=CCC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05955 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21H,2-3,5-6,8-11,15H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05955 InChIKey CMBOTAQMTNMTBD-KLASNZEFSA-M Marvin 26.1 7 2026-09-22 +C05956 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05956 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05956 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +C05957 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05957 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-13+/t16-,17-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05957 InChIKey UQOQENZZLBSFKO-POPPZSFYSA-M Marvin 26.1 7 2026-09-22 +C05958 SMILE CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05958 InChI InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/p-1/b7-4-,18-14+/t16-,17-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C05958 InChIKey TUXFWOHFPFBNEJ-GJGHEGAFSA-M Marvin 26.1 7 2026-09-22 +C05959 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C05959 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C05959 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-22 +C05960 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C05960 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +C05960 InChIKey LOLJEILMPWPILA-AMFHKTBMSA-M Marvin 26.1 7 2026-09-22 +C05961 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +C05961 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +C05961 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-22 +C05962 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05962 InChI InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05962 InChIKey ROUDCKODIMKLNO-CTBSXBMHSA-M Marvin 26.1 7 2026-09-22 +C05963 SMILE CCCCC[C@H](O)\C=C\[C@H]1O[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +C05963 InChI InChI=1S/C20H34O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,20-22,25H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+,20-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +C05963 InChIKey XNRNNGPBEPRNAR-VTCRGFIFSA-M Marvin 26.1 7 2026-09-22 +C05964 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05964 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +C05964 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-22 +C05965 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C05965 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C05965 InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-22 +C05966 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C05966 InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C05966 InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +C05973 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +C05974 SMILE [NH3+][C@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +C05976 SMILE [NH3+][C@@H]([*])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H15NO11PR3 0 Marvin 26.1 7 2026-09-22 +C05977 SMILE [O-]P([O-])(=O)OC[C@@H](CO[*])OC([*])=O C4H5O7PR2 -2 Marvin 26.1 7 2026-09-22 +C05979 SMILE CCCO C3H8O 0 Marvin 26.1 7 2026-09-22 +C05979 InChI InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 C3H8O 0 Marvin 26.1 7 2026-09-22 +C05979 InChIKey BDERNNFJNOPAEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C05980 SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2R4 -2 Marvin 26.1 7 2026-09-22 +C05981 SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4R2 -7 Marvin 26.1 7 2026-09-22 +C05983 SMILE CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H18N5O8P 0 Marvin 26.1 7 2026-09-22 +C05983 InChI InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 C13H18N5O8P 0 Marvin 26.1 7 2026-09-22 +C05983 InChIKey ZGNGGJLVZZHLQM-ZRFIDHNTSA-N Marvin 26.1 7 2026-09-22 +C05984 SMILE CC[C@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C05984 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C05984 InChIKey AFENDNXGAFYKQO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C05985 SMILE O=CC#C C3H2O 0 Marvin 26.1 7 2026-09-22 +C05985 InChI InChI=1S/C3H2O/c1-2-3-4/h1,3H C3H2O 0 Marvin 26.1 7 2026-09-22 +C05985 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COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +C05990 InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +C05990 InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-22 +C05993 SMILE CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H16N5O8P 0 Marvin 26.1 7 2026-09-22 +C05993 InChI InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1 C12H16N5O8P 0 Marvin 26.1 7 2026-09-22 +C05993 InChIKey UBPVOHPZRZIJHM-WOUKDFQISA-N Marvin 26.1 7 2026-09-22 +C05994 SMILE CCCC(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C05994 InChI InChI=1S/C7H12O5/c1-2-3-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 +C05994 InChIKey KLURIVUFKOVPER-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +C05995 SMILE CC1=C([O-])N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C12H14N4O7 -2 Marvin 26.1 7 2026-09-22 +C05995 InChI InChI=1S/C12H16N4O7/c1-4-11(22)16(2-5(18)8(20)6(19)3-17)9-7(13-4)10(21)15-12(23)14-9/h5-6,8,17-20,22H,2-3H2,1H3,(H,15,21,23)/p-2/t5-,6+,8-/m0/s1 C12H14N4O7 -2 Marvin 26.1 7 2026-09-22 +C05995 InChIKey COXMGTTXHPRZBO-BBVRLYRLSA-L Marvin 26.1 7 2026-09-22 +C05997 SMILE CC(C)(O)CCSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05997 InChI InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C05997 InChIKey WARAAVQLBVQAKL-DJVIHCHSSA-I Marvin 26.1 7 2026-09-22 +C05998 SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05998 InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C05998 InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +C05999 SMILE CC(O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-22 +C05999 InChI InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C05999 InChIKey BSABBBMNWQWLLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06000 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C06000 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C06000 InChIKey WWEOGFZEFHPUAM-UQCJFRAESA-I Marvin 26.1 7 2026-09-22 +C06001 SMILE C[C@@H](CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C06001 InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +C06001 InChIKey DBXBTMSZEOQQDU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C06002 SMILE C[C@@H](C=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +C06002 InChI InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +C06002 InChIKey VOKUMXABRRXHAR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C06006 SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C06006 InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C06006 InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C06007 SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C06007 InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-22 +C06007 InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-22 +C06008 SMILE CC[C@@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C06008 InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +C06008 InChIKey JVQYSWDUAOAHFM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C06010 SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C06010 InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +C06010 InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +C06011 SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06011 InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06011 InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06017 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)O2)C(=O)N=C1[O-] C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-22 +C06017 InChI InChI=1S/C16H24N2O17P2/c1-5-3-18(16(26)17-13(5)23)8-2-6(19)7(32-8)4-31-36(27,28)35-37(29,30)34-15-11(22)9(20)10(21)12(33-15)14(24)25/h3,6-12,15,19-22H,2,4H2,1H3,(H,24,25)(H,27,28)(H,29,30)(H,17,23,26)/p-4/t6-,7+,8+,9-,10-,11+,12-,15+/m0/s1 C16H20N2O17P2 -4 Marvin 26.1 7 2026-09-22 +C06017 InChIKey WNUWWHMCMPDGLG-LHBOOPKSSA-J Marvin 26.1 7 2026-09-22 +C06018 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C06018 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C06018 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-22 +C06019 SMILE OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C06019 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/p-2/t3-,4-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C06019 InChIKey UZYFNQCWJLIAKE-ZMIZWQJLSA-L Marvin 26.1 7 2026-09-22 +C06020 SMILE C[Co+]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C20H4CoN4R21 2 Marvin 26.1 7 2026-09-22 +C06021 SMILE [Co]N1\C2=C([*])/C3=[NH+]\C(=C([*])/C4=N/C(=C([*])\C5=NC([*])(C([*])([*])C5([*])[*])C1([*])C([*])([*])C2([*])[*])/C([*])([*])C4([*])[*])\C([*])([*])C3([*])[*] C19HCoN4R21 1 Marvin 26.1 7 2026-09-22 +C06022 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +C06022 InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +C06022 InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-22 +C06024 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +C06024 InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +C06024 InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-22 +C06025 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +C06025 InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +C06025 InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-22 +C06026 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +C06026 InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +C06026 InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-22 +C06027 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C06027 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C06027 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-22 +C06028 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C06028 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C06028 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-22 +C06029 SMILE C[C@@H]([C@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06029 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06029 InChIKey NPYQJIHHTGFBLN-HRFVKAFMSA-L Marvin 26.1 7 2026-09-22 +C06030 SMILE C[C@H](C([O-])=O)C(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-22 +C06030 InChI InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/p-2/t2-/m0/s1 C5H4O5 -2 Marvin 26.1 7 2026-09-22 +C06030 InChIKey CXJNNMFPXAHDPF-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C06031 SMILE C[C@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06031 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06031 InChIKey NPYQJIHHTGFBLN-PWNYCUMCSA-L Marvin 26.1 7 2026-09-22 +C06032 SMILE C[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06032 InChI InChI=1S/C5H8O5/c1-2(4(7)8)3(6)5(9)10/h2-3,6H,1H3,(H,7,8)(H,9,10)/p-2/t2-,3+/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +C06032 InChIKey NPYQJIHHTGFBLN-STHAYSLISA-L Marvin 26.1 7 2026-09-22 +C06033 SMILE CC(O)(CC(=O)C([O-])=O)C([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-22 +C06033 InChI InChI=1S/C6H8O6/c1-6(12,5(10)11)2-3(7)4(8)9/h12H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-22 +C06033 InChIKey YRWAMSXHYBBHFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C06034 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-22 +C06034 InChI 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InChI=1S/C20H28O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h12-14,21,26H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-22 +C06095 InChIKey AXEUUXHMKSPQAI-YTJHIPEWSA-L Marvin 26.1 7 2026-09-22 +C06096 SMILE C[C@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C06096 InChI InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C06096 InChIKey BKBYHSYZKIAJDA-WWSAFQOPSA-M Marvin 26.1 7 2026-09-22 +C06098 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +C06098 InChI 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InChIKey SBVRPBAVNZNLKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06167 SMILE COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C06167 InChI InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C06167 InChIKey ZALYXKJOOUDZCC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06171 SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06171 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06171 InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-22 +C06172 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45C(Oc1c24)C(=O)CC=C35 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06172 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12,17H,5,7-9H2,1-2H3/p+1/t12-,17?,18+/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06172 InChIKey LJVKMVSYTWPNGA-UWPQDFKNSA-O Marvin 26.1 7 2026-09-22 +C06173 SMILE COC1=CC=C2[C@H]3Cc4ccc(OC)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C06173 InChI InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/p+1/t13-,18+,19+/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C06173 InChIKey FQXXSQDCDRQNQE-VMDGZTHMSA-O Marvin 26.1 7 2026-09-22 +C06174 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C06174 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C06174 InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-22 +C06175 SMILE COC1=CC=C2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06175 InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/p+1/t12-,17+,18+/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C06175 InChIKey ZKLXUUYLEHCAMF-UUWFMWQGSA-O Marvin 26.1 7 2026-09-22 +C06176 SMILE C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 C18H25NO5 0 Marvin 26.1 7 2026-09-22 +C06176 InChI InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 C18H25NO5 0 Marvin 26.1 7 2026-09-22 +C06176 InChIKey HKODIGSRFALUTA-JTLQZVBZSA-N Marvin 26.1 7 2026-09-22 +C06177 SMILE OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C06177 InChI InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C06177 InChIKey HJSJELVDQOXCHO-HTQZYQBOSA-O Marvin 26.1 7 2026-09-22 +C06178 SMILE C[N+]1=CCCC1 C5H10N 1 Marvin 26.1 7 2026-09-22 +C06178 InChI InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1 C5H10N 1 Marvin 26.1 7 2026-09-22 +C06178 InChIKey FDWZAOGDOVQOLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06179 SMILE C[NH+]1CCC[C@@H]1CC(C)=O C8H16NO 1 Marvin 26.1 7 2026-09-22 +C06179 InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m1/s1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C06179 InChIKey ADKXZIOQKHHDNQ-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +C06180 SMILE C1CCC([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C06180 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C06180 InChIKey MTXSIJUGVMTTMU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06181 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-22 +C06181 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-22 +C06181 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06182 SMILE CC(=O)CC1CCCC[NH2+]1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C06182 InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3/p+1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C06182 InChIKey JEIZLWNUBXHADF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06183 SMILE O=C(C[C@@H]1CCCC[NH2+]1)C[C@@H]1CCCC[NH2+]1 C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C06183 InChI InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m0/s1 C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C06183 InChIKey JFMCQBGTUJUOAB-RYUDHWBXSA-P Marvin 26.1 7 2026-09-22 +C06184 SMILE C[NH+]1CCCCC1CC(C)=O C9H18NO 1 Marvin 26.1 7 2026-09-22 +C06184 InChI InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/p+1 C9H18NO 1 Marvin 26.1 7 2026-09-22 +C06184 InChIKey TYHJMEIBGDDCPA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06185 SMILE CC(=O)O[C@H]1CCN2C[C@@H]([NH3+])CCC12 C10H19N2O2 1 Marvin 26.1 7 2026-09-22 +C06185 InChI InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/p+1/t8-,9?,10-/m0/s1 C10H19N2O2 1 Marvin 26.1 7 2026-09-22 +C06185 InChIKey YYIUHLPAZILPSG-SMILAEQMSA-O Marvin 26.1 7 2026-09-22 +C06186 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O7 0 Marvin 26.1 7 2026-09-22 +C06186 InChI InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O7 0 Marvin 26.1 7 2026-09-22 +C06186 InChIKey BJRNKVDFDLYUGJ-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +C06187 SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](Oc2ccc(O)cc2)[C@@H]1O C12H15O10P -2 Marvin 26.1 7 2026-09-22 +C06187 InChI InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/p-2/t8-,9-,10+,11-,12-/m1/s1 C12H15O10P -2 Marvin 26.1 7 2026-09-22 +C06187 InChIKey FBHYCDOVYMVLEN-RMPHRYRLSA-L Marvin 26.1 7 2026-09-22 +C06188 SMILE OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C13H17O10P -2 Marvin 26.1 7 2026-09-22 +C06188 InChI InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 C13H17O10P -2 Marvin 26.1 7 2026-09-22 +C06188 InChIKey FSJKOMDYZYBBLV-UJPOAAIJSA-L Marvin 26.1 7 2026-09-22 +C06189 SMILE [O-]C(=O)C1COP([O-])(=O)OP([O-])(=O)O1 C3H3O9P2 -3 Marvin 26.1 7 2026-09-22 +C06189 InChI InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9)/p-3 C3H3O9P2 -3 Marvin 26.1 7 2026-09-22 +C06189 InChIKey PZJOIILIPTVGFU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C06192 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +C06192 InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +C06192 InChIKey WFPZSXYXPSUOPY-RYRBFGMPSA-M Marvin 26.1 7 2026-09-22 +C06193 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +C06193 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +C06193 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +C06194 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +C06194 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +C06194 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +C06195 SMILE [O-]C1=NC=[NH+]C1 C3H4N2O 0 Marvin 26.1 7 2026-09-22 +C06195 InChI InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-22 +C06195 InChIKey CAAMSDWKXXPUJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06196 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +C06196 InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +C06196 InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-22 +C06197 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +C06197 InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +C06197 InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +C06198 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)N1C=CC([O-])=NC1=O C18H20N4O23P4 -6 Marvin 26.1 7 2026-09-22 +C06198 InChI InChI=1S/C18H26N4O23P4/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30)/p-6/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1 C18H20N4O23P4 -6 Marvin 26.1 7 2026-09-22 +C06198 InChIKey NMLMACJWHPHKGR-NCOIDOBVSA-H Marvin 26.1 7 2026-09-22 +C06199 SMILE C[NH+](C)CCc1ccc(O)cc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C06199 InChI InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C06199 InChIKey KUBCEEMXQZUPDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06201 SMILE OC(CCC([O-])=O)\C=C(/O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-22 +C06201 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3- C7H8O6 -2 Marvin 26.1 7 2026-09-22 +C06201 InChIKey APNIDHDQYISZAE-HYXAFXHYSA-L Marvin 26.1 7 2026-09-22 +C06202 SMILE Oc1ccccc1C=O 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InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,25+,39?,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-22 +C06319 InChIKey KIAIWUYRVXWYAI-NTZNHEDZSA-G Marvin 26.1 7 2026-09-22 +C06320 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47N4O16 -7 Marvin 26.1 7 2026-09-22 +C06320 InChI InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1 C44H47N4O16 -7 Marvin 26.1 7 2026-09-22 +C06320 InChIKey SOHWQLUTRKYCGZ-YTMGQXKNSA-G Marvin 26.1 7 2026-09-22 +C06321 SMILE O[C@H]1C=CC=C[C@]1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C06321 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h1-5,8,11H,(H,9,10)/p-1/t5-,7+/m0/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C06321 InChIKey PUCYIVFXTPWJDD-CAHLUQPWSA-M Marvin 26.1 7 2026-09-22 +C06322 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C06322 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C06322 InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C06323 SMILE c1ccc2cnccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-22 +C06323 InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-22 +C06323 InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06324 SMILE Oc1nccc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06324 InChI InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06324 InChIKey VDBNYAPERZTOOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06325 SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +C06325 InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +C06325 InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06326 SMILE CCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +C06326 InChI InChI=1S/C8H15NO4/c1-3-4-6(8(12)13)9-5(2)7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +C06326 InChIKey AMDDRMIFTJHJGD-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +C06327 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-22 +C06327 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-22 +C06327 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06328 SMILE Oc1cc(O)c(O)c(Cl)c1 C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +C06328 InChI InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +C06328 InChIKey GVZRJQSQNLOFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06329 SMILE [O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +C06329 InChI InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +C06329 InChIKey QOHGUQUQCPIROQ-DAFODLJHSA-L Marvin 26.1 7 2026-09-22 +C06330 SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-22 +C06330 InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-22 +C06330 InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06331 SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-22 +C06331 InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-22 +C06331 InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06332 SMILE CC([O-])=[NH+]c1ccccc1C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +C06332 InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +C06332 InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06333 SMILE Nc1ccccc1S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06333 InChI InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06333 InChIKey ZMCHBSMFKQYNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06334 SMILE Nc1cccc(c1)S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06334 InChI InChI=1S/C6H7NO3S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06334 InChIKey ZAJAQTYSTDTMCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06335 SMILE Nc1ccc(cc1)S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06335 InChI InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +C06335 InChIKey HVBSAKJJOYLTQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06336 SMILE Oc1cccc(c1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-22 +C06336 InChI InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-22 +C06336 InChIKey VZYDKJOUEPFKMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06337 SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-22 +C06337 InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-22 +C06337 InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C06338 SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06338 InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06338 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06339 SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-22 +C06339 InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-22 +C06339 InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06341 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +C06341 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17?,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C06341 InChIKey RXMHNAKZMGJANZ-DTTSCKGMSA-N Marvin 26.1 7 2026-09-22 +C06342 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C06342 InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-22 +C06342 InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06343 SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06343 InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06343 InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06344 SMILE Cc1cc2cccc(O)c2nc1O C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C06344 InChI InChI=1S/C10H9NO2/c1-6-5-7-3-2-4-8(12)9(7)11-10(6)13/h2-5,12H,1H3,(H,11,13) C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C06344 InChIKey GODHBZSNKYNBID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06345 SMILE Cc1cc2ccccc2nc1O C10H9NO 0 Marvin 26.1 7 2026-09-22 +C06345 InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-22 +C06345 InChIKey POYSUXIHCXBJPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06346 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C06346 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C06346 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06347 SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +C06371 InChIKey AXQLFFDZXPOFPO-FSGZUBPKSA-M Marvin 26.1 7 2026-09-22 +C06372 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C06372 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C06372 InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-22 +C06373 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06373 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06373 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-22 +C06374 SMILE [O-]C(=O)c1ccccc1C(=O)N[*] C8H5NO3R -1 Marvin 26.1 7 2026-09-22 +C06376 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C06376 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C06376 InChIKey BRGMHAYQAZFZDJ-KEWYIRBNSA-K Marvin 26.1 7 2026-09-22 +C06377 SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C06377 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +C06377 InChIKey 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26.1 7 2026-09-22 +C06383 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06384 SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +C06384 InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +C06384 InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06385 SMILE [O-]C(=[NH2+])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C5H12N6O3 0 Marvin 26.1 7 2026-09-22 +C06385 InChI InChI=1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14) C5H12N6O3 0 Marvin 26.1 7 2026-09-22 +C06385 InChIKey OKNSZPQWMKXIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06386 SMILE [O-]C(=[NH2+])NC[NH+]=C([O-])NCNC([O-])=[NH+]CNC([O-])=[NH2+] C7H16N8O4 0 Marvin 26.1 7 2026-09-22 +C06386 InChI InChI=1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19) C7H16N8O4 0 Marvin 26.1 7 2026-09-22 +C06386 InChIKey NORSOBXRJTUXCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17?,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C06390 InChIKey ZAKJZPQDUPCXSD-WQQCJBPISA-N Marvin 26.1 7 2026-09-22 +C06391 SMILE CC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O4 0 Marvin 26.1 7 2026-09-22 +C06391 InChI InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-22 +C06391 InChIKey CXDWHYOBSJTRJU-SRWWVFQWSA-N Marvin 26.1 7 2026-09-22 +C06392 SMILE CC(=O)C1=CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-22 +C06392 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18?,19-,20-,21+/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C06392 InChIKey YLFRRPUBVUAHSR-LXQXBXIXSA-N Marvin 26.1 7 2026-09-22 +C06393 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +C06393 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +C06393 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06394 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C06394 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C06394 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-22 +C06395 SMILE OC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C06396 SMILE OC[C@@H](NC([*])=O)C(=O)N[*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C06397 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +C06397 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +C06397 InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-22 +C06398 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +C06398 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +C06398 InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-22 +C06399 SMILE C\C1=C2\NC([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H55N4O14 -5 Marvin 26.1 7 2026-09-22 +C06399 InChI InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 C45H55N4O14 -5 Marvin 26.1 7 2026-09-22 +C06399 InChIKey ALLJLLMNGBKZLT-XTOXSSBSSA-I Marvin 26.1 7 2026-09-22 +C06403 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C06404 SMILE C[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N3O2R2 1 Marvin 26.1 7 2026-09-22 +C06406 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +C06406 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +C06406 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-22 +C06407 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +C06407 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44?/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +C06407 InChIKey IOBDBIPWYQGVMM-VLMJWMIZSA-G Marvin 26.1 7 2026-09-22 +C06408 SMILE C[C@H]1C2=N[C@@](C)(CC3=N\C(=C(C)/C4=N[C@@](C)(C5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H53N4O14 -7 Marvin 26.1 7 2026-09-22 +C06408 InChI InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b39-22-/t21-,25+,26+,27-,40?,41+,42-,43-,44-,45-/m0/s1 C45H53N4O14 -7 Marvin 26.1 7 2026-09-22 +C06408 InChIKey IGCZFSMEIXUSJY-RATFVIFXSA-G Marvin 26.1 7 2026-09-22 +C06409 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)C2N([Co+])\C1=C(C)/C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C69H98CoN17O16PR2 2 Marvin 26.1 7 2026-09-22 +C06410 SMILE [*]NC(=O)[C@H](Cc1cnc[nH]1)NC([*])=O.C[Co+]N1C2[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]3O)n3cnc4cc(C)c(C)cc34)\C1=C(C)\C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O C70H101CoN17O16PR2 2 Marvin 26.1 7 2026-09-22 +C06413 SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-22 +C06413 InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-22 +C06413 InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06414 SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +C06414 InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +C06414 InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06415 SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06415 InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +C06415 InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06416 SMILE CC(=O)C12N\C(=C/C3=[NH+]C(C[C@]4(C)N=C(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)C(CCC([O-])=O)=C4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H47N4O17 -7 Marvin 26.1 7 2026-09-22 +C06416 InChI InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44+,45?/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-22 +C06416 InChIKey OUPXZNRNMLYOGK-FNFWWFRLSA-G Marvin 26.1 7 2026-09-22 +C06417 SMILE CC(C)[C@@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C06417 InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C06417 InChIKey KZSNJWFQEVHDMF-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C06418 SMILE CC[C@@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C06418 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C06418 InChIKey AGPKZVBTJJNPAG-RFZPGFLSSA-N Marvin 26.1 7 2026-09-22 +C06419 SMILE [NH3+][C@H](Cc1cnc[nH]1)C([O-])=O C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +C06419 InChI InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m1/s1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +C06419 InChIKey HNDVDQJCIGZPNO-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C06420 SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C06420 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C06420 InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +C06421 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06421 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06421 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-22 +C06422 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06422 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C06422 InChIKey GUBGYTABKSRVRQ-QRZGKKJRSA-N Marvin 26.1 7 2026-09-22 +C06423 SMILE CCCCCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-22 +C06423 InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-22 +C06423 InChIKey WWZKQHOCKIZLMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06424 SMILE CCCCCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-22 +C06424 InChI InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-22 +C06424 InChIKey TUNFSRHWOTWDNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06425 SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-22 +C06425 InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-22 +C06425 InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06426 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C06426 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-,13-12- C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C06426 InChIKey VZCCETWTMQHEPK-QNEBEIHSSA-M Marvin 26.1 7 2026-09-22 +C06427 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C06427 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C06427 InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +C06428 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C06428 InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C06428 InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +C06429 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-22 +C06429 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-22 +C06429 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-22 +C06430 SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-22 +C06430 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3-,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-22 +C06430 InChIKey UYUXSRADSPPKRZ-NEEWWZBLSA-N Marvin 26.1 7 2026-09-22 +C06432 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-22 +C06432 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-22 +C06432 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-22 +C06433 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2)[C@@H](O)[C@H]1O C17H18N5O8P 0 Marvin 26.1 7 2026-09-22 +C06433 InChI InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O8P 0 Marvin 26.1 7 2026-09-22 +C06433 InChIKey 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CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C06438 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C06438 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-22 +C06439 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C06439 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C06439 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-22 +C06440 SMILE OC[C@H]1OC(=O)C(=O)[C@@H](O)[C@@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-22 +C06440 InChI InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-9H,1H2/t2-,3-,4+/m1/s1 C6H8O6 0 Marvin 26.1 7 2026-09-22 +C06440 InChIKey JOGPHXUZRSLSAS-JJYYJPOSSA-N Marvin 26.1 7 2026-09-22 +C06441 SMILE O[C@H]1COC(O)(COP([O-])([O-])=O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C06441 InChI InChI=1S/C5H11O8P/c6-3-1-12-5(8,4(3)7)2-13-14(9,10)11/h3-4,6-8H,1-2H2,(H2,9,10,11)/p-2/t3-,4+,5?/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C06441 InChIKey XALHHFQIICWKJR-PYHARJCCSA-L Marvin 26.1 7 2026-09-22 +C06442 SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +C06442 InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +C06442 InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C06443 SMILE ONC([*])=O CH2NO2R 0 Marvin 26.1 7 2026-09-22 +C06444 SMILE OC(Nc1ccccc1)c1cccc(O)c1O C13H13NO3 0 Marvin 26.1 7 2026-09-22 +C06444 InChI InChI=1S/C13H13NO3/c15-11-8-4-7-10(12(11)16)13(17)14-9-5-2-1-3-6-9/h1-8,13-17H C13H13NO3 0 Marvin 26.1 7 2026-09-22 +C06444 InChIKey QNFFPPFWSLEYPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06446 SMILE OC(=NCCCC[C@H](N=C([O-])c1cccc(O)c1O)C([O-])=O)c1cccc(O)c1O C20H20N2O8 -2 Marvin 26.1 7 2026-09-22 +C06446 InChI InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/p-2/t13-/m0/s1 C20H20N2O8 -2 Marvin 26.1 7 2026-09-22 +C06446 InChIKey KQPFLOCEYZIIRD-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +C06447 SMILE OC(=NCCCC[C@H](N=C([O-])c1cccc(O)c1O)C([O-])=N)c1cccc(O)c1O C20H21N3O7 -2 Marvin 26.1 7 2026-09-22 +C06447 InChI InChI=1S/C20H23N3O7/c21-18(28)13(23-20(30)12-6-4-9-15(25)17(12)27)7-1-2-10-22-19(29)11-5-3-8-14(24)16(11)26/h3-6,8-9,13,24-27H,1-2,7,10H2,(H2,21,28)(H,22,29)(H,23,30)/p-2/t13-/m0/s1 C20H21N3O7 -2 Marvin 26.1 7 2026-09-22 +C06447 InChIKey NCOSLLNHKCFPFO-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +C06448 SMILE OCC(CCCCN=C(O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O C20H26N2O7 0 Marvin 26.1 7 2026-09-22 +C06448 InChI InChI=1S/C20H26N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,22-27,29H,1-2,5,10-11H2,(H,21,28) C20H26N2O7 0 Marvin 26.1 7 2026-09-22 +C06448 InChIKey PMQYPRBUOFBEAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06449 SMILE [NH3+]CC(CCCCN=C(O)c1cccc(O)c1O)NC(O)c1cccc(O)c1O C20H28N3O6 1 Marvin 26.1 7 2026-09-22 +C06449 InChI InChI=1S/C20H27N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,20,23-27,29H,1-2,5,10-11,21H2,(H,22,28)/p+1 C20H28N3O6 1 Marvin 26.1 7 2026-09-22 +C06449 InChIKey HQEULXXQFICACJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06450 SMILE OC(=NCCCC[C@@H](CN=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C27H27N3O9 -2 Marvin 26.1 7 2026-09-22 +C06450 InChI InChI=1S/C27H29N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,31-36H,1-2,6,13-14H2,(H,28,37)(H,29,38)(H,30,39)/p-2/t15-/m0/s1 C27H27N3O9 -2 Marvin 26.1 7 2026-09-22 +C06450 InChIKey PQFUTLNOFNJSTL-HNNXBMFYSA-L Marvin 26.1 7 2026-09-22 +C06451 SMILE OCCP(O)([O-])=O C2H6O4P -1 Marvin 26.1 7 2026-09-22 +C06451 InChI InChI=1S/C2H7O4P/c3-1-2-7(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-1 C2H6O4P -1 Marvin 26.1 7 2026-09-22 +C06451 InChIKey SEHJHHHUIGULEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06452 SMILE C[C@H](O)CP(O)([O-])=O C3H8O4P -1 Marvin 26.1 7 2026-09-22 +C06452 InChI InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1 C3H8O4P -1 Marvin 26.1 7 2026-09-22 +C06452 InChIKey ZFVCONUOLQASEW-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C06453 SMILE 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InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3 C21H27ClN2O3 0 Marvin 26.1 7 2026-09-22 +C06492 InChIKey WOJFAPUTPSWFLJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06493 SMILE Cc1cc(CCCCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)on1 C18H20Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C06493 InChI InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3 C18H20Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C06493 InChIKey JJDHAOLOHQTGMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06494 SMILE CC1COC(=N1)c1ccc(OCCCCCc2cc(C)no2)cc1 C19H24N2O3 0 Marvin 26.1 7 2026-09-22 +C06494 InChI InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3 C19H24N2O3 0 Marvin 26.1 7 2026-09-22 +C06494 InChIKey UXIYKMARWUSIKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06495 SMILE CCC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1 C22H30N2O3 0 Marvin 26.1 7 2026-09-22 +C06495 InChI InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3 C22H30N2O3 0 Marvin 26.1 7 2026-09-22 +C06495 InChIKey PZDSRPCFNWOUFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06496 SMILE Cc1cc(CCCCCCCOc2ccc(cc2)C2=NCCO2)on1 C20H26N2O3 0 Marvin 26.1 7 2026-09-22 +C06496 InChI InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3 C20H26N2O3 0 Marvin 26.1 7 2026-09-22 +C06496 InChIKey FKLJPTJMIBLJAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06497 SMILE CC1COC(=N1)c1ccc(OCCCCCCCc2cc(C)no2)cc1 C21H28N2O3 0 Marvin 26.1 7 2026-09-22 +C06497 InChI InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3 C21H28N2O3 0 Marvin 26.1 7 2026-09-22 +C06497 InChIKey NEAZMARKCJKUMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06499 SMILE Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C2=NCCO2)on1 C16H16Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C06499 InChI InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3 C16H16Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C06499 InChIKey TUGBWRGTMLOFAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06500 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)CP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +C06500 InChI InChI=1S/C11H17N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-32(25,26)29-31(23,24)3-30(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H6-,12,14,15,19,20,21,22,23,24,25,26)/q-1/p-3/t4-,6-,7-,10-/m1/s1 C11H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +C06500 InChIKey AYEXQCVOFMSPLB-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C06501 SMILE [NH3+][C@@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O C9H10NO6P -2 Marvin 26.1 7 2026-09-22 +C06501 InChI InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/p-2/t8-/m0/s1 C9H10NO6P -2 Marvin 26.1 7 2026-09-22 +C06501 InChIKey DCWXELXMIBXGTH-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +C06502 SMILE NC1=C(N=C[O-])C(=[NH2+])[N-]C=[NH+]1 C5H7N5O 0 Marvin 26.1 7 2026-09-22 +C06502 InChI InChI=1S/C5H6N5O/c6-4-3(10-2-11)5(7)9-1-8-4/h1-2H,(H4-,6,7,8,9,10,11)/q-1/p+1 C5H7N5O 0 Marvin 26.1 7 2026-09-22 +C06502 InChIKey RVCMTHFQCIFETP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06503 SMILE C\C1=C2\NC([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +C06503 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +C06503 InChIKey BYLRAQWTUVCQLV-XTOXSSBSSA-I Marvin 26.1 7 2026-09-22 +C06504 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +C06504 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +C06504 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +C06505 SMILE [Co+].CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +C06505 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +C06505 InChIKey ZDKCFQXNBJZRSN-YYYLUSCNSA-J Marvin 26.1 7 2026-09-22 +C06506 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +C06506 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +C06506 InChIKey HEBYYDUTQOASHP-QOCQOLRHSA-K Marvin 26.1 7 2026-09-22 +C06507 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)(C3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +C06507 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40?,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +C06507 InChIKey KYELSFIQKXKZKU-QOCQOLRHSA-K Marvin 26.1 7 2026-09-22 +C06508 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 +C06508 InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 +C06508 InChIKey KQZHSHCNBBCLJA-OCUXTBADSA-L Marvin 26.1 7 2026-09-22 +C06509 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +C06509 InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43?,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +C06509 InChIKey BDXYFOAFALQMTP-OCUXTBADSA-K Marvin 26.1 7 2026-09-22 +C06510 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +C06510 InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49?,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +C06510 InChIKey IQTYKHRKNGVJEO-KTPDRMMFSA-K Marvin 26.1 7 2026-09-22 +C06511 SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C06511 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30-/m1/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C06511 InChIKey FDABVSXGAMFQQH-LOYHVIPDSA-P Marvin 26.1 7 2026-09-22 +C06512 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C35H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06512 InChI InChI=1S/C35H38N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-6-9-30(38)35(16-22)43-25-7-4-21(5-8-25)14-28-26-19-31(39)33(41-2)17-23(26)10-12-36-28/h4-9,16-20,28-29,36,38-40H,10-15H2,1-3H3/p+2/t28-,29+/m0/s1 C35H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06512 InChIKey MLNXJBWXCQOCIN-URLMMPGGSA-P Marvin 26.1 7 2026-09-22 +C06513 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06513 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06513 InChIKey XGEAUXVPBXUBKN-WUFINQPMSA-P Marvin 26.1 7 2026-09-22 +C06514 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@H]6[NH+](C)CCc7c6cc(Oc1cc23)c(O)c7OC)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06514 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/p+2/t28-,29+/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C06514 InChIKey ZVVVPJJQRQNTAT-URLMMPGGSA-P Marvin 26.1 7 2026-09-22 +C06515 SMILE COc1cc2CC[NH+](C)C(Cc3ccc(Oc4cc(CC5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C06515 InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2 C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +C06515 InChIKey FDABVSXGAMFQQH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06516 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06516 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06516 InChIKey FVEMXQCEJGGXJB-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +C06517 SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C06517 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C06517 InChIKey RHMGJTZOFARRHB-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C06518 SMILE COc1cc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06518 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06518 InChIKey WQTCGADWPORGNB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C06520 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06520 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C06520 InChIKey FVEMXQCEJGGXJB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C06521 SMILE C[NH+]1CCCC1CC(=O)CC1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C06521 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2 C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C06521 InChIKey ZEBIACKKLGVLFZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06522 SMILE O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61 C21H23N2O2 1 Marvin 26.1 7 2026-09-22 +C06522 InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-22 +C06522 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-22 +C06523 SMILE CCC[C@H]1CCCC[NH2+]1 C8H18N 1 Marvin 26.1 7 2026-09-22 +C06523 InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1/t8-/m0/s1 C8H18N 1 Marvin 26.1 7 2026-09-22 +C06523 InChIKey NDNUANOUGZGEPO-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C06524 SMILE C1C[NH2+]C(C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-22 +C06524 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1 C9H13N2 1 Marvin 26.1 7 2026-09-22 +C06524 InChIKey MYKUKUCHPMASKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06525 SMILE C=Cc1cncc2C(=O)OCCc12 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C06525 InChI InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +C06525 InChIKey DFNZYFAJQPLJFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06526 SMILE COc1ccc2nccc([C@@H](O)[C@@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06526 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06526 InChIKey LOUPRKONTZGTKE-LFDRZELQSA-O Marvin 26.1 7 2026-09-22 +C06527 SMILE COc1ccc2nccc([C@H](O)[C@H]3CC4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06527 InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14?,19-,20+/m1/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06527 InChIKey LOUPRKONTZGTKE-ROBKBVBWSA-O Marvin 26.1 7 2026-09-22 +C06528 SMILE O[C@H]([C@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12 C19H23N2O 1 Marvin 26.1 7 2026-09-22 +C06528 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/p+1/t13-,14?,18+,19-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-22 +C06528 InChIKey KMPWYEUPVWOPIM-FGVBSWQGSA-O Marvin 26.1 7 2026-09-22 +C06530 SMILE O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccc(O)cc12 C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +C06530 InChI InChI=1S/C19H22N2O2/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2/p+1/t12?,13?,18-,19+/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +C06530 InChIKey VJFMSYZSFUWQPZ-KBUGRDCFSA-O Marvin 26.1 7 2026-09-22 +C06531 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CC[C@@H]1COC(=O)C=C31 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C06531 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,8,11,13H,4,6-7,9-10H2,1H3/p+1/t11-,13+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C06531 InChIKey IXPDLJKEPLTCOU-FFSVYQOJSA-O Marvin 26.1 7 2026-09-22 +C06532 SMILE CO[C@@H]1C[C@]23[NH+](CC=C2C=C1)CCC1=C3CC(=O)OC1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C06532 InChI InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/p+1/t13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C06532 InChIKey PXWINCSLFXUWBZ-BBRMVZONSA-O Marvin 26.1 7 2026-09-22 +C06533 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C06533 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C06533 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06534 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-22 +C06534 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-22 +C06534 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-22 +C06535 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-22 +C06535 InChI InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/p-1/t13-,15+/m1/s1 C15H20N3O2 -1 Marvin 26.1 7 2026-09-22 +C06535 InChIKey PIJVFDBKTWXHHD-HIFRSBDPSA-M Marvin 26.1 7 2026-09-22 +C06536 SMILE COc1ccc2c3CC[NH+]=C(C)c3[nH]c2c1 C13H15N2O 1 Marvin 26.1 7 2026-09-22 +C06536 InChI InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3/p+1 C13H15N2O 1 Marvin 26.1 7 2026-09-22 +C06536 InChIKey RERZNCLIYCABFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06537 SMILE CC1=[NH+]CCc2c1[nH]c1cc(O)ccc21 C12H13N2O 1 Marvin 26.1 7 2026-09-22 +C06537 InChI InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3/p+1 C12H13N2O 1 Marvin 26.1 7 2026-09-22 +C06537 InChIKey RHVPEFQDYMMNSY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06538 SMILE COc1ccc2c(c1)[nH]c1c(C)[nH+]ccc21 C13H13N2O 1 Marvin 26.1 7 2026-09-22 +C06538 InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3/p+1 C13H13N2O 1 Marvin 26.1 7 2026-09-22 +C06538 InChIKey BXNJHAXVSOCGBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06539 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C33H41N2O9 1 Marvin 26.1 7 2026-09-22 +C06539 InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/p+1/t18-,22+,24-,27-,28+,31+/m1/s1 C33H41N2O9 1 Marvin 26.1 7 2026-09-22 +C06539 InChIKey QEVHRUUCFGRFIF-MDEJGZGSSA-O Marvin 26.1 7 2026-09-22 +C06540 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c1cc(OC)c(OC)c(OC)c1 C35H43N2O9 1 Marvin 26.1 7 2026-09-22 +C06540 InChI InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/p+1/b10-7+/t20-,24+,26-,29-,31+,34+/m1/s1 C35H43N2O9 1 Marvin 26.1 7 2026-09-22 +C06540 InChIKey SZLZWPPUNLXJEA-QEGASFHISA-O Marvin 26.1 7 2026-09-22 +C06541 SMILE CO[C@H]1[C@@H](C[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 C32H39N2O8 1 Marvin 26.1 7 2026-09-22 +C06541 InChI InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/p+1/t18-,21+,23-,26-,27+,30+/m1/s1 C32H39N2O8 1 Marvin 26.1 7 2026-09-22 +C06541 InChIKey CVBMAZKKCSYWQR-WCGOZPBSSA-O Marvin 26.1 7 2026-09-22 +C06542 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1CC2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C06542 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11-,14?,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C06542 InChIKey CJDRUOGAGYHKKD-UORGRDHFSA-O Marvin 26.1 7 2026-09-22 +C06543 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-22 +C06543 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-22 +C06543 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-22 +C06544 SMILE COc1ccc(cc1OC)C(=O)OC1CCC2(C)C3CCC4[C@]5(O)C[C@H](O)[C@@]6(O)C(C[NH+]7CC(C)CCC7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O C36H52NO11 1 Marvin 26.1 7 2026-09-22 +C06544 InChI InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/p+1/t19?,23?,24?,25?,26?,27-,28?,30?,31+,32+,33+,34+,35-,36?/m0/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-22 +C06544 InChIKey FVECELJHCSPHKY-YMGGHJJTSA-O Marvin 26.1 7 2026-09-22 +C06545 SMILE C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C[NH+]1C)[NH+](C)C C24H42N2 2 Marvin 26.1 7 2026-09-22 +C06545 InChI InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/p+2/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1 C24H42N2 2 Marvin 26.1 7 2026-09-22 +C06545 InChIKey GPLGAQQQNWMVMM-MYAJQUOBSA-P Marvin 26.1 7 2026-09-22 +C06546 SMILE COc1cc(CC[NH3+])cc(OC)c1OC C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C06546 InChI InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C06546 InChIKey RHCSKNNOAZULRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06547 SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-22 +C06547 InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-22 +C06547 InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06548 SMILE C1CO1 C2H4O 0 Marvin 26.1 7 2026-09-22 +C06548 InChI InChI=1S/C2H4O/c1-2-3-1/h1-2H2 C2H4O 0 Marvin 26.1 7 2026-09-22 +C06548 InChIKey IAYPIBMASNFSPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06550 SMILE O[As]([O-])(=O)CC([O-])=O C2H3AsO5 -2 Marvin 26.1 7 2026-09-22 +C06550 InChI InChI=1S/C2H5AsO5/c4-2(5)1-3(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-2 C2H3AsO5 -2 Marvin 26.1 7 2026-09-22 +C06550 InChIKey SIYRQHPXBLWQRE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C06551 SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-22 +C06551 InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-22 +C06551 InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06552 SMILE CC[NH+]=C1NC([N-]C([O-])=N1)=[NH+]C(C)C C8H15N5O 0 Marvin 26.1 7 2026-09-22 +C06552 InChI InChI=1S/C8H14N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H2-,9,10,11,12,13,14)/q-1/p+1 C8H16N5O 1 Marvin 26.1 7 2026-09-22 +C06552 InChIKey OFVROLSWOFXEEB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06553 SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-22 +C06553 InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H9N4O2 -1 Marvin 26.1 7 2026-09-22 +C06553 InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06554 SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-22 +C06554 InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-22 +C06554 InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06555 SMILE [O-]C(=[NH2+])NC([O-])=[NH2+] C2H5N3O2 0 Marvin 26.1 7 2026-09-22 +C06555 InChI InChI=1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7) C2H5N3O2 0 Marvin 26.1 7 2026-09-22 +C06555 InChIKey OHJMTUPIZMNBFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06556 SMILE CC[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C5H8ClN5 0 Marvin 26.1 7 2026-09-22 +C06556 InChI InChI=1S/C5H6ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H-2,7,8,9,10,11)/q-2/p+2 C5H8ClN5 0 Marvin 26.1 7 2026-09-22 +C06556 InChIKey JRWDDHRQVMPFST-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06557 SMILE CC[NH+]=C1NC([O-])=NC(=[NH2+])N1 C5H10N5O 1 Marvin 26.1 7 2026-09-22 +C06557 InChI InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)/p+1 C5H10N5O 1 Marvin 26.1 7 2026-09-22 +C06557 InChIKey XRVCXZWINJOORX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06558 SMILE CCN=C1N=C([O-])[N-]C([O-])=[NH+]1 C5H6N4O2 -2 Marvin 26.1 7 2026-09-22 +C06558 InChI InChI=1S/C5H7N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H2-,6,7,8,9,10,11)/q-1/p-1 C5H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C06558 InChIKey ROQZMDOASJFFKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06559 SMILE CC(C)[NH+]=C1[N-]C(Cl)=NC(=[NH2+])[N-]1 C6H10ClN5 0 Marvin 26.1 7 2026-09-22 +C06559 InChI InChI=1S/C6H8ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H-2,8,9,10,11,12)/q-2/p+2 C6H10ClN5 0 Marvin 26.1 7 2026-09-22 +C06559 InChIKey QNWBLYVYTPEAHC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06560 SMILE ClC1=NC(=[NH2+])NC(=[NH2+])[N-]1 C3H5ClN5 1 Marvin 26.1 7 2026-09-22 +C06560 InChI InChI=1S/C3H3ClN5/c4-1-7-2(5)9-3(6)8-1/h(H3-,5,6,7,8,9)/q-1/p+2 C3H5ClN5 1 Marvin 26.1 7 2026-09-22 +C06560 InChIKey XDICSJKJDZWKIB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06561 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C06561 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-22 +C06561 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-22 +C06562 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C06562 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C06562 InChIKey PFTAWBLQPZVEMU-DZGCQCFKSA-N Marvin 26.1 7 2026-09-22 +C06563 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C06563 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C06563 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06564 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +C06564 InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8-,9+,11-/m1/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +C06564 InChIKey MIFYHUACUWQUKT-GPUHXXMPSA-L Marvin 26.1 7 2026-09-22 +C06565 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +C06565 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +C06565 InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +C06566 SMILE CO[C@]1(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H19N4O9S -3 Marvin 26.1 7 2026-09-22 +C06566 InChI InChI=1S/C16H22N4O9S/c1-28-16(19-9(21)4-2-3-8(17)11(22)23)13(26)20-10(12(24)25)7(5-29-15(18)27)6-30-14(16)20/h8,14H,2-6,17H2,1H3,(H2,18,27)(H,19,21)(H,22,23)(H,24,25)/p-3/t8-,14-,16+/m1/s1 C16H19N4O9S -3 Marvin 26.1 7 2026-09-22 +C06566 InChIKey LXWBXEWUSAABOA-VXSYNFHWSA-K Marvin 26.1 7 2026-09-22 +C06567 SMILE CC1(C)S[C@@H](N[C@H]1C([O-])=O)[C@H]([NH2+][*])C([O-])=O C8H12N2O4RS -1 Marvin 26.1 7 2026-09-22 +C06568 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O8S -3 Marvin 26.1 7 2026-09-22 +C06568 InChI InChI=1S/C15H20N4O8S/c16-7(13(22)23)2-1-3-8(20)18-9-11(21)19-10(14(24)25)6(4-27-15(17)26)5-28-12(9)19/h7,9,12H,1-5,16H2,(H2,17,26)(H,18,20)(H,22,23)(H,24,25)/p-3/t7-,9-,12-/m1/s1 C15H17N4O8S -3 Marvin 26.1 7 2026-09-22 +C06568 InChIKey LSRDVUINCBDNAZ-JWKOBGCHSA-K Marvin 26.1 7 2026-09-22 +C06569 SMILE [NH3+][C@H](CCCC([O-])=N[C@@]1(O)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)C([O-])=O C15H17N4O9S -3 Marvin 26.1 7 2026-09-22 +C06569 InChI InChI=1S/C15H20N4O9S/c16-7(10(21)22)2-1-3-8(20)18-15(27)12(25)19-9(11(23)24)6(4-28-14(17)26)5-29-13(15)19/h7,13,27H,1-5,16H2,(H2,17,26)(H,18,20)(H,21,22)(H,23,24)/p-3/t7-,13-,15+/m1/s1 C15H17N4O9S -3 Marvin 26.1 7 2026-09-22 +C06569 InChIKey JMCGENBWRIPSAH-LNSLMCEBSA-K Marvin 26.1 7 2026-09-22 +C06570 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-22 +C06570 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-22 +C06570 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-22 +C06571 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +C06571 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +C06571 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-22 +C06572 SMILE C[C@H]1OC(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O)C(C)\C=C\C=C\CCC=CC=CC=CC=C2)C([O-])=O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-22 +C06572 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-22 +C06572 InChIKey ZDFDJJJGIRGMBE-AFARJNEBSA-N Marvin 26.1 7 2026-09-22 +C06573 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-22 +C06573 InChI 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C14H9Cl3 0 Marvin 26.1 7 2026-09-22 +C06637 InChIKey LNKQQZFLNUVWQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06638 SMILE ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H11Cl3 0 Marvin 26.1 7 2026-09-22 +C06638 InChI InChI=1S/C14H11Cl3/c15-9-14(10-1-5-12(16)6-2-10)11-3-7-13(17)8-4-11/h1-8,14H,9H2 C14H11Cl3 0 Marvin 26.1 7 2026-09-22 +C06638 InChIKey CHBOSHOWERDCMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06639 SMILE OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H12Cl2O 0 Marvin 26.1 7 2026-09-22 +C06639 InChI InChI=1S/C14H12Cl2O/c15-12-5-1-10(2-6-12)14(9-17)11-3-7-13(16)8-4-11/h1-8,14,17H,9H2 C14H12Cl2O 0 Marvin 26.1 7 2026-09-22 +C06639 InChIKey ZVIDYKRNLNAXFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06640 SMILE [O-]C(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C06640 InChI InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)/p-1 C14H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C06640 InChIKey YIOCIFXUGBYCJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06641 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Marvin 26.1 7 2026-09-22 +C06660 SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +C06660 InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +C06660 InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-22 +C06661 SMILE [O-]C(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O C8H6NO5 -1 Marvin 26.1 7 2026-09-22 +C06661 InChI InChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H6NO5 -1 Marvin 26.1 7 2026-09-22 +C06661 InChIKey NABDJFSYSZIMMH-PBFISZAISA-M Marvin 26.1 7 2026-09-22 +C06662 SMILE OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-22 +C06662 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1-/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-22 +C06662 InChIKey HZZVJAQRINQKSD-PBFISZAISA-M Marvin 26.1 7 2026-09-22 +C06663 SMILE C[C@H](O)[C@H]1[C@H]2CC(S[*])=C(N2C1=O)C([O-])=O C9H9NO4RS -1 Marvin 26.1 7 2026-09-22 +C06664 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O4S 0 Marvin 26.1 7 2026-09-22 +C06664 InChI InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6-,8-/m1/s1 C11H16N2O4S 0 Marvin 26.1 7 2026-09-22 +C06664 InChIKey WKDDRNSBRWANNC-ATRFCDNQSA-N Marvin 26.1 7 2026-09-22 +C06665 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-22 +C06665 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-22 +C06665 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-22 +C06667 SMILE [NH3+]C(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=NC(C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C16H21N4O9 -1 Marvin 26.1 7 2026-09-22 +C06667 InChI InChI=1S/C16H22N4O9/c17-11(13(23)5-3-19-7(21)1-9(19)28-5)15(25)18-12(16(26)27)14(24)6-4-20-8(22)2-10(20)29-6/h5-6,9-14,23-24H,1-4,17H2,(H,18,25)(H,26,27)/p-1/t5-,6-,9+,10+,11?,12?,13?,14?/m1/s1 C16H21N4O9 -1 Marvin 26.1 7 2026-09-22 +C06667 InChIKey SAFJOTXIKNUGOJ-LNWOBJSJSA-M Marvin 26.1 7 2026-09-22 +C06668 SMILE CC(C)C([NH3+])C([O-])=NC(C(O)C[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C14H22N3O6 -1 Marvin 26.1 7 2026-09-22 +C06668 InChI InChI=1S/C14H23N3O6/c1-6(2)11(15)13(20)16-12(14(21)22)8(18)3-7-5-17-9(19)4-10(17)23-7/h6-8,10-12,18H,3-5,15H2,1-2H3,(H,16,20)(H,21,22)/p-1/t7-,8?,10-,11?,12?/m0/s1 C14H22N3O6 -1 Marvin 26.1 7 2026-09-22 +C06668 InChIKey YCGXMNQNHBKSKZ-JVYUANJDSA-M Marvin 26.1 7 2026-09-22 +C06669 SMILE [O-]C(=O)C1=CC[C@@H]2CC(=O)N12 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C06669 InChI InChI=1S/C7H7NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h2,4H,1,3H2,(H,10,11)/p-1/t4-/m1/s1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C06669 InChIKey BSIMZHVOQZIAOY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C06670 SMILE [O-]C(=O)c1ccc(Cl)cc1Cl C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C06670 InChI InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C06670 InChIKey ATCRIUVQKHMXSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06671 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C06671 InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C06671 InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C06672 SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C06672 InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C06672 InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06673 SMILE [O-]C(=O)c1ccc(cc1)\N=N\c1ccc(cc1)S([O-])(=O)=O C13H8N2O5S -2 Marvin 26.1 7 2026-09-22 +C06673 InChI InChI=1S/C13H10N2O5S/c16-13(17)9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)21(18,19)20/h1-8H,(H,16,17)(H,18,19,20)/p-2/b15-14+ C13H8N2O5S -2 Marvin 26.1 7 2026-09-22 +C06673 InChIKey IDPOSZGKQSRDFE-CCEZHUSRSA-L Marvin 26.1 7 2026-09-22 +C06674 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-22 +C06674 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-22 +C06674 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06675 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-22 +C06675 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-22 +C06675 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-22 +C06676 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-22 +C06676 InChI InChI=1S/C6H6O7S/c7-4(8)3-6(14(10,11)12)2-1-5(9)13-6/h1-2H,3H2,(H,7,8)(H,10,11,12)/p-2 C6H4O7S -2 Marvin 26.1 7 2026-09-22 +C06676 InChIKey WEEOYKXHMIPYQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C06677 SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-22 +C06677 InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-22 +C06677 InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06678 SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-22 +C06678 InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-22 +C06678 InChIKey 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InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 C17H17ClO6 0 Marvin 26.1 7 2026-09-22 +C06686 InChIKey DDUHZTYCFQRHIY-RBHXEPJQSA-N Marvin 26.1 7 2026-09-22 +C06687 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-22 +C06687 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-22 +C06687 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06688 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H58N4O12 0 Marvin 26.1 7 2026-09-22 +C06688 InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1 C43H58N4O12 0 Marvin 26.1 7 2026-09-22 +C06688 InChIKey JQXXHWHPUNPDRT-WLSIYKJHSA-N Marvin 26.1 7 2026-09-22 +C06689 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +C06689 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +C06689 InChIKey MYPYJXKWCTUITO-LYRMYLQWSA-H Marvin 26.1 7 2026-09-22 +C06690 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O18 0 Marvin 26.1 7 2026-09-22 +C06690 InChI InChI=1S/C59H84N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,43-47,49-50,52-56,58,64-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O18 0 Marvin 26.1 7 2026-09-22 +C06690 InChIKey YKSVGLFNJPQDJE-NINSUVFSSA-N Marvin 26.1 7 2026-09-22 +C06691 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c(cc(O)c1C2=O)-c1cc(O)c2C(=O)C3=C([C@@H](C)O[C@H](CC([O-])=O)C3)C(=O)c2c1O C32H24O14 -2 Marvin 26.1 7 2026-09-22 +C06691 InChI InChI=1S/C32H26O14/c1-9-21-15(3-11(45-9)5-19(35)36)29(41)23-17(33)7-13(27(39)25(23)31(21)43)14-8-18(34)24-26(28(14)40)32(44)22-10(2)46-12(6-20(37)38)4-16(22)30(24)42/h7-12,33-34,39-40H,3-6H2,1-2H3,(H,35,36)(H,37,38)/p-2/t9-,10-,11+,12+/m1/s1 C32H24O14 -2 Marvin 26.1 7 2026-09-22 +C06691 InChIKey VTIKDEXOEJDMJP-WYUUTHIRSA-L Marvin 26.1 7 2026-09-22 +C06692 SMILE [NH3+]C(C(O)C(O)COC([O-])=N)C([O-])=NC([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(CO)C([O-])=NC1=O)C([O-])=O C17H22N5O13 -3 Marvin 26.1 7 2026-09-22 +C06692 InChI InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/p-3/t5?,6?,7?,8?,9-,10+,11+,14+/m0/s1 C17H22N5O13 -3 Marvin 26.1 7 2026-09-22 +C06692 InChIKey YFZNSPMAOIVQRP-KHZLDBTCSA-K Marvin 26.1 7 2026-09-22 +C06693 SMILE CC[C@]1(CC[C@@H](O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@H](O2)[C@@H](C)[C@@H](OC)[C@H](C)C([O-])=O)O1)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@H](C)C[C@@H]1C C36H61O11 -1 Marvin 26.1 7 2026-09-22 +C06693 InChI InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/p-1/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 C36H61O11 -1 Marvin 26.1 7 2026-09-22 +C06693 InChIKey GAOZTHIDHYLHMS-KEOBGNEYSA-M Marvin 26.1 7 2026-09-22 +C06694 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-22 +C06694 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-22 +C06694 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-22 +C06695 SMILE [O-]C1=NCCO1 C3H4NO2 -1 Marvin 26.1 7 2026-09-22 +C06695 InChI InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)/p-1 C3H4NO2 -1 Marvin 26.1 7 2026-09-22 +C06695 InChIKey IZXIZTKNFFYFOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06696 SMILE [Pb] Pb 0 Marvin 26.1 7 2026-09-22 +C06696 InChI InChI=1S/Pb.2H H2Pb 0 Marvin 26.1 7 2026-09-22 +C06696 InChIKey FOSOXHMVHOGFCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06697 SMILE O[As](O)[O-] H2AsO3 -1 Marvin 26.1 7 2026-09-22 +C06697 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 H2AsO3 -1 Marvin 26.1 7 2026-09-22 +C06697 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06701 SMILE 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InChI=1S/C27H21NO11/c1-7-3-10-17(24(35)15(7)26(37)28-8(2)27(38)39)18-12(23(34)22(10)33)6-13-19(25(18)36)21(32)11-4-9(29)5-14(30)16(11)20(13)31/h3-6,8,22-23,29-30,33-36H,1-2H3,(H,28,37)(H,38,39)/p-2/t8?,22-,23-/m0/s1 C27H19NO11 -2 Marvin 26.1 7 2026-09-22 +C06776 InChIKey IJJFUQHXTUKIGS-KADLPKKJSA-L Marvin 26.1 7 2026-09-22 +C06777 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO11 -2 Marvin 26.1 7 2026-09-22 +C06777 InChI InChI=1S/C28H23NO11/c1-8-4-11-18(25(35)16(8)27(37)29-9(2)28(38)39)19-13(24(34)23(11)33)7-14-20(26(19)36)22(32)12-5-10(40-3)6-15(30)17(12)21(14)31/h4-7,9,23-24,30,33-36H,1-3H3,(H,29,37)(H,38,39)/p-2/t9?,23-,24-/m0/s1 C28H21NO11 -2 Marvin 26.1 7 2026-09-22 +C06777 InChIKey MXDWXJYFRRURMW-BCGWSGGWSA-L Marvin 26.1 7 2026-09-22 +C06778 SMILE CC(N=C([O-])c1c(C)cc2[C@H](O)[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(O)cc5C(=O)c4c(O)c3-c2c1O)C([O-])=O C27H19NO12 -2 Marvin 26.1 7 2026-09-22 +C06778 InChI InChI=1S/C27H21NO12/c1-6-3-9-14(21(33)12(6)26(38)28-7(2)27(39)40)15-16(25(37)20(9)32)24(36)18-17(23(15)35)19(31)10-4-8(29)5-11(30)13(10)22(18)34/h3-5,7,20,25,29-30,32-33,35-37H,1-2H3,(H,28,38)(H,39,40)/p-2/t7?,20-,25-/m0/s1 C27H19NO12 -2 Marvin 26.1 7 2026-09-22 +C06778 InChIKey ZYIREGFVRPWOMN-MAVRXOSISA-L Marvin 26.1 7 2026-09-22 +C06779 SMILE COc1c2[C@H](O)[C@@H](O)c3cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)cc(O)c3C(=O)c12 C28H21NO12 -2 Marvin 26.1 7 2026-09-22 +C06779 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(34)13(7)27(38)29-8(2)28(39)40)16-18(25(37)21(10)33)26(41-3)19-17(24(16)36)20(32)11-5-9(30)6-12(31)14(11)23(19)35/h4-6,8,21,25,30-31,33-34,36-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,25-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-22 +C06779 InChIKey LUUJABHWSNILKN-ZMZKXLKISA-L Marvin 26.1 7 2026-09-22 +C06780 SMILE COc1cc(O)c2C(=O)c3c(O)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C28H21NO12 -2 Marvin 26.1 7 2026-09-22 +C06780 InChI InChI=1S/C28H23NO12/c1-7-4-10-15(22(33)13(7)27(38)29-8(2)28(39)40)16-17(26(37)21(10)32)25(36)19-18(24(16)35)20(31)11-5-9(41-3)6-12(30)14(11)23(19)34/h4-6,8,21,26,30,32-33,35-37H,1-3H3,(H,29,38)(H,39,40)/p-2/t8?,21-,26-/m0/s1 C28H21NO12 -2 Marvin 26.1 7 2026-09-22 +C06780 InChIKey SBIJXMUETDVEQB-CJERNAKNSA-L Marvin 26.1 7 2026-09-22 +C06781 SMILE COc1cc(O)c2C(=O)c3c(OC)c4[C@H](O)[C@@H](O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C29H23NO12 -2 Marvin 26.1 7 2026-09-22 +C06781 InChI InChI=1S/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37H,1-4H3,(H,30,38)(H,39,40)/p-2/t9?,22-,26-/m0/s1 C29H23NO12 -2 Marvin 26.1 7 2026-09-22 +C06781 InChIKey GRWBRZRHHYOYGA-ZCUHFZEISA-L Marvin 26.1 7 2026-09-22 +C06782 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3c(O)c4C(=O)c5c(O)cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C40H43N2O19 -1 Marvin 26.1 7 2026-09-22 +C06782 InChI InChI=1S/C40H44N2O19/c1-10-6-15-20(28(47)18(10)37(54)42-11(2)38(55)56)21-22(31(50)24-23(30(21)49)26(45)14-7-13(57-5)8-16(43)19(14)29(24)48)32(51)35(15)60-40-34(53)36(25(41-4)12(3)59-40)61-39-33(52)27(46)17(44)9-58-39/h6-8,11-12,17,25,27,32-36,39-41,43-44,46-47,49-53H,9H2,1-5H3,(H,42,54)(H,55,56)/p-1/t11?,12-,17-,25+,27+,32+,33-,34-,35+,36+,39+,40+/m1/s1 C40H43N2O19 -1 Marvin 26.1 7 2026-09-22 +C06782 InChIKey VBTCKXSLQWDWIM-RJZZKAENSA-M Marvin 26.1 7 2026-09-22 +C06783 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c([O-])cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O C35H34N2O14 -2 Marvin 26.1 7 2026-09-22 +C06783 InChI InChI=1S/C35H36N2O14/c1-10-6-17-22(28(42)19(10)33(46)37-11(2)34(47)48)21-15(27(41)32(17)51-35-31(45)30(44)24(36-4)12(3)50-35)9-16-23(29(21)43)26(40)14-7-13(49-5)8-18(38)20(14)25(16)39/h6-9,11-12,24,27,30-32,35-36,38,41-45H,1-5H3,(H,37,46)(H,47,48)/p-2/t11?,12-,24+,27+,30+,31-,32+,35+/m1/s1 C35H34N2O14 -2 Marvin 26.1 7 2026-09-22 +C06783 InChIKey DHQWPIXFALDZDJ-DFKBRRSPSA-L Marvin 26.1 7 2026-09-22 +C06784 SMILE C[NH2+][C@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@@H](O)c3cc4C(=O)c5c([O-])cc(OC)cc5C(=O)c4c(O)c3-c3c(O)c(C([O-])=NC(C)C([O-])=O)c(C)cc23)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1[O-] C40H41N2O18 -3 Marvin 26.1 7 2026-09-22 +C06784 InChI InChI=1S/C40H43N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-50,52H,10H2,1-5H3,(H,42,53)(H,54,55)/q-1/p-2/t12?,13-,20-,26+,29+,30+,33-,34-,35+,36+,39+,40+/m1/s1 C40H41N2O18 -3 Marvin 26.1 7 2026-09-22 +C06784 InChIKey LFXPTTIJTHWEBQ-WPOPPVFYSA-L Marvin 26.1 7 2026-09-22 +C06785 SMILE COc1cc([O-])c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O)[C@H]5O)c5cc(C)c(C(O)=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-22 +C06785 InChI InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/p-1/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H33N2O14 -1 Marvin 26.1 7 2026-09-22 +C06785 InChIKey RLAZQZRIYCOWMY-OVAHQGMASA-M Marvin 26.1 7 2026-09-22 +C06786 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H]([NH3+])[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6[O-])[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-22 +C06786 InChI InChI=1S/C39H41N2O18/c1-10-5-17-23(30(48)20(10)36(52)41-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(42)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(40)12(3)57-39)59-38-32(50)29(47)19(43)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,42-43,46-49,51H,9,40H2,1-4H3,(H,41,52)(H,53,54)/q-1/p-1/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H40N2O18 -2 Marvin 26.1 7 2026-09-22 +C06786 InChIKey WXWXRBHEYFXGHM-FWFMMWRZSA-M Marvin 26.1 7 2026-09-22 +C06787 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C34H31NO15 -2 Marvin 26.1 7 2026-09-22 +C06787 InChI InChI=1S/C34H33NO15/c1-9-5-16-21(27(41)18(9)32(45)35-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(37)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(36)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,36-37,40-44H,1-4H3,(H,35,45)(H,46,47)/p-2/t10?,11-,23+,26+,29+,30-,31+,34+/m1/s1 C34H31NO15 -2 Marvin 26.1 7 2026-09-22 +C06787 InChIKey PRUXMUKWYBVNMB-OVAHQGMASA-L Marvin 26.1 7 2026-09-22 +C06788 SMILE COc1cc(O)c2C(=O)c3cc4[C@H](O)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)c5cc(C)c(C([O-])=NC(C)C([O-])=O)c(O)c5-c4c(O)c3C(=O)c2c1 C39H39NO19 -2 Marvin 26.1 7 2026-09-22 +C06788 InChI InChI=1S/C39H41NO19/c1-10-5-17-23(30(48)20(10)36(52)40-11(2)37(53)54)22-15(8-16-24(31(22)49)27(45)14-6-13(55-4)7-18(41)21(14)26(16)44)28(46)34(17)58-39-33(51)35(25(43)12(3)57-39)59-38-32(50)29(47)19(42)9-56-38/h5-8,11-12,19,25,28-29,32-35,38-39,41-43,46-51H,9H2,1-4H3,(H,40,52)(H,53,54)/p-2/t11?,12-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1 C39H39NO19 -2 Marvin 26.1 7 2026-09-22 +C06788 InChIKey GOYUMGXIFMGKFN-FWFMMWRZSA-L Marvin 26.1 7 2026-09-22 +C06789 SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-22 +C06789 InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-22 +C06789 InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06790 SMILE ClC=C(Cl)Cl C2HCl3 0 Marvin 26.1 7 2026-09-22 +C06790 InChI InChI=1S/C2HCl3/c3-1-2(4)5/h1H C2HCl3 0 Marvin 26.1 7 2026-09-22 +C06790 InChIKey XSTXAVWGXDQKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06791 SMILE Cl\C=C\Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C06791 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+ C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C06791 InChIKey KFUSEUYYWQURPO-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +C06792 SMILE Cl\C=C/Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C06792 InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C06792 InChIKey KFUSEUYYWQURPO-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +C06793 SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-22 +C06793 InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-22 +C06793 InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06799 SMILE C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-22 +C06799 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5-,6+,7+,8-,9?,21+,22+/m0/s1 C22H20O10 0 Marvin 26.1 7 2026-09-22 +C06799 InChIKey QBQXQYSJPWXZJL-YLIUKNIWSA-N Marvin 26.1 7 2026-09-22 +C06800 SMILE COc1cc2OC3OC=CC3c2c2OC(=O)C3=C(CCC3=O)c12 C17H12O6 0 Marvin 26.1 7 2026-09-22 +C06800 InChI InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3 C17H12O6 0 Marvin 26.1 7 2026-09-22 +C06800 InChIKey OQIQSTLJSLGHID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06801 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-22 +C06801 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-22 +C06801 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-22 +C06802 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-22 +C06802 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-22 +C06802 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-22 +C06803 SMILE CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29N2O4 1 Marvin 26.1 7 2026-09-22 +C06803 InChI InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)/p+1 C18H29N2O4 1 Marvin 26.1 7 2026-09-22 +C06803 InChIKey GOEMGAFJFRBGGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06804 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C06804 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C06804 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06805 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-22 +C06805 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-22 +C06805 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06806 SMILE CC(=O)c1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-22 +C06806 InChI InChI=1S/C15H20N2O4S/c1-11(18)12-7-9-14(10-8-12)22(20,21)17-15(19)16-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H2,16,17,19)/p-1 C15H19N2O4S -1 Marvin 26.1 7 2026-09-22 +C06806 InChIKey VGZSUPCWNCWDAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06807 SMILE CC(=O)c1ccc2Sc3ccccc3N(CCC[NH+]3CCN(CCO)CC3)c2c1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-22 +C06807 InChI InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3/p+1 C23H30N3O2S 1 Marvin 26.1 7 2026-09-22 +C06807 InChIKey WNTYBHLDCKXEOT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06808 SMILE CC([O-])=NO C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +C06808 InChI InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +C06808 InChIKey RRUDCFGSUDOHDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06809 SMILE CC([O-])=N[C@@H](CS)C([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-22 +C06809 InChI InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t4-/m0/s1 C5H7NO3S -2 Marvin 26.1 7 2026-09-22 +C06809 InChIKey PWKSKIMOESPYIA-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +C06810 SMILE OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C8H11N5O3 0 Marvin 26.1 7 2026-09-22 +C06810 InChI InChI=1S/C8H11N5O3/c9-8-11-6-5(7(15)12-8)10-3-13(6)4-16-2-1-14/h3,14H,1-2,4H2,(H3,9,11,12,15) C8H11N5O3 0 Marvin 26.1 7 2026-09-22 +C06810 InChIKey MKUXAQIIEYXACX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06812 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H34N2O6S 0 Marvin 26.1 7 2026-09-22 +C06812 InChI InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 C18H34N2O6S 0 Marvin 26.1 7 2026-09-22 +C06812 InChIKey OJMMVQQUTAEWLP-KIDUDLJLSA-N Marvin 26.1 7 2026-09-22 +C06813 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-22 +C06813 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-22 +C06813 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06814 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C06814 InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +C06814 InChIKey PPQRONHOSHZGFQ-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +C06817 SMILE Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12 C17H13ClN4 0 Marvin 26.1 7 2026-09-22 +C06817 InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 C17H13ClN4 0 Marvin 26.1 7 2026-09-22 +C06817 InChIKey VREFGVBLTWBCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06818 SMILE [NH3+]C12CC3CC(CC(C3)C1)C2 C10H18N 1 Marvin 26.1 7 2026-09-22 +C06818 InChI InChI=1S/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2/p+1 C10H18N 1 Marvin 26.1 7 2026-09-22 +C06818 InChIKey DKNWSYNQZKUICI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06819 SMILE [NH3+]CCC[NH2+]CCSP([O-])([O-])=O C5H15N2O3PS 0 Marvin 26.1 7 2026-09-22 +C06819 InChI InChI=1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10) C5H15N2O3PS 0 Marvin 26.1 7 2026-09-22 +C06819 InChIKey JKOQGQFVAUAYPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06820 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-22 +C06820 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-22 +C06820 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-22 +C06821 SMILE NC(=[NH2+])N=C(O)c1nc(Cl)c(N)nc1N C6H9ClN7O 1 Marvin 26.1 7 2026-09-22 +C06821 InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1 C6H9ClN7O 1 Marvin 26.1 7 2026-09-22 +C06821 InChIKey XSDQTOBWRPYKKA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06823 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-22 +C06823 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-22 +C06823 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06824 SMILE C[NH+](C)CCC=C1c2ccccc2CCc2ccccc12 C20H24N 1 Marvin 26.1 7 2026-09-22 +C06824 InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-22 +C06824 InChIKey KRMDCWKBEZIMAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06825 SMILE CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C1c1ccccc1Cl)C(=O)OC C20H26ClN2O5 1 Marvin 26.1 7 2026-09-22 +C06825 InChI InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/p+1 C20H26ClN2O5 1 Marvin 26.1 7 2026-09-22 +C06825 InChIKey HTIQEAQVCYTUBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06827 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C06827 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C06827 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-22 +C06830 SMILE [Br-].CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C C17H32BrNO2 0 Marvin 26.1 7 2026-09-22 +C06830 InChI InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+; C17H32BrNO2 0 Marvin 26.1 7 2026-09-22 +C06830 InChIKey QSFKGMJOKUZAJM-CNKDKAJDSA-M Marvin 26.1 7 2026-09-22 +C06831 SMILE Oc1cccc2Cc3cccc(O)c3C(=O)c12 C14H10O3 0 Marvin 26.1 7 2026-09-22 +C06831 InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2 C14H10O3 0 Marvin 26.1 7 2026-09-22 +C06831 InChIKey NUZWLKWWNNJHPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06832 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-22 +C06832 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-22 +C06832 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C06834 SMILE CC(C)c1c(C([O-])=[NH+]c2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O)-c1ccccc1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-22 +C06834 InChI InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/p-1/t26-,27-/m1/s1 C33H34FN2O5 -1 Marvin 26.1 7 2026-09-22 +C06834 InChIKey XUKUURHRXDUEBC-KAYWLYCHSA-M Marvin 26.1 7 2026-09-22 +C06835 SMILE [O-]C1=C([C@H]2CC[C@@H](CC2)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O C22H18ClO3 -1 Marvin 26.1 7 2026-09-22 +C06835 InChI InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,26H,5-8H2/p-1/t13-,15- C22H18ClO3 -1 Marvin 26.1 7 2026-09-22 +C06835 InChIKey KUCQYCKVKVOKAY-CTYIDZIISA-M Marvin 26.1 7 2026-09-22 +C06837 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-22 +C06837 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-22 +C06837 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06838 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O C38H74N2O12 2 Marvin 26.1 7 2026-09-22 +C06838 InChI InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22?,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H74N2O12 2 Marvin 26.1 7 2026-09-22 +C06838 InChIKey MQTOSJVFKKJCRP-OHJWJPDZSA-P Marvin 26.1 7 2026-09-22 +C06839 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-22 +C06839 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-22 +C06839 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-22 +C06840 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-22 +C06840 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-22 +C06840 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-22 +C06842 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29ClO5 0 Marvin 26.1 7 2026-09-22 +C06842 InChI InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29ClO5 0 Marvin 26.1 7 2026-09-22 +C06842 InChIKey NBMKJKDGKREAPL-DVTGEIKXSA-N Marvin 26.1 7 2026-09-22 +C06843 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C06843 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C06843 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +C06846 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c1ccccc1)c1ccccc1 C21H26NO 1 Marvin 26.1 7 2026-09-22 +C06846 InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/p+1/t18-,19+,20+ C21H26NO 1 Marvin 26.1 7 2026-09-22 +C06846 InChIKey GIJXKZJWITVLHI-PMOLBWCYSA-O Marvin 26.1 7 2026-09-22 +C06847 SMILE CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)[NH+]1CCCC1 C24H35N2O 1 Marvin 26.1 7 2026-09-22 +C06847 InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/p+1 C24H35N2O 1 Marvin 26.1 7 2026-09-22 +C06847 InChIKey UIEATEWHFDRYRU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06848 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-22 +C06848 InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-22 +C06848 InChIKey UREBDLICKHMUKA-DVTGEIKXSA-N Marvin 26.1 7 2026-09-22 +C06849 SMILE CC(C)[NH2+]CC(O)COc1ccc(CCOCC2CC2)cc1 C18H30NO3 1 Marvin 26.1 7 2026-09-22 +C06849 InChI InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-22 +C06849 InChIKey NWIUTZDMDHAVTP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06850 SMILE CC(C[N+](C)(C)C)OC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +C06850 InChI InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10) C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +C06850 InChIKey NZUPCNDJBJXXRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06852 SMILE CC(C)[NH2+]CC(O)COc1ccc(COCCOC(C)C)cc1 C18H32NO4 1 Marvin 26.1 7 2026-09-22 +C06852 InChI InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/p+1 C18H32NO4 1 Marvin 26.1 7 2026-09-22 +C06852 InChIKey VHYCDWMUTMEGQY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06853 SMILE Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)C(O)C[NH2+]C(C)(C)C C28H32NO5 1 Marvin 26.1 7 2026-09-22 +C06853 InChI InChI=1S/C28H31NO5/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21/h6-16,23,29-30H,17H2,1-5H3/p+1 C28H32NO5 1 Marvin 26.1 7 2026-09-22 +C06853 InChIKey FZGVEKPRDOIXJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06854 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=N)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-22 +C06854 InChI InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H78N17O21S3 -5 Marvin 26.1 7 2026-09-22 +C06854 InChIKey OYVAGSVQBOHSSS-UAPAGMARSA-I Marvin 26.1 7 2026-09-22 +C06855 SMILE CC[N+](C)(C)Cc1ccccc1Br C11H17BrN 1 Marvin 26.1 7 2026-09-22 +C06855 InChI InChI=1S/C11H17BrN/c1-4-13(2,3)9-10-7-5-6-8-11(10)12/h5-8H,4,9H2,1-3H3/q+1 C11H17BrN 1 Marvin 26.1 7 2026-09-22 +C06855 InChIKey AAQOQKQBGPPFNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06856 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34)C(C)C C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-22 +C06856 InChI InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/p-1/t18-,23-,24+,25+,31-,32+/m1/s1 C32H39BrN5O5 -1 Marvin 26.1 7 2026-09-22 +C06856 InChIKey OZVBMTJYIDMWIL-AYFBDAFISA-M Marvin 26.1 7 2026-09-22 +C06857 SMILE C[NH+](C)CCC(c1ccc(Br)cc1)c1ccccn1 C16H20BrN2 1 Marvin 26.1 7 2026-09-22 +C06857 InChI InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20BrN2 1 Marvin 26.1 7 2026-09-22 +C06857 InChIKey ZDIGNSYAACHWNL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06860 SMILE CC([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1 C13H19ClNO 1 Marvin 26.1 7 2026-09-22 +C06860 InChI InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3/p+1 C13H19ClNO 1 Marvin 26.1 7 2026-09-22 +C06860 InChIKey SNPPWIUOZRMYNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06861 SMILE O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(CC1)c1ncccn1 C21H32N5O2 1 Marvin 26.1 7 2026-09-22 +C06861 InChI InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1 C21H32N5O2 1 Marvin 26.1 7 2026-09-22 +C06861 InChIKey QWCRAEMEVRGPNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06862 SMILE CS(=O)(=O)OCCCCOS(C)(=O)=O C6H14O6S2 0 Marvin 26.1 7 2026-09-22 +C06862 InChI InChI=1S/C6H14O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3 C6H14O6S2 0 Marvin 26.1 7 2026-09-22 +C06862 InChIKey COVZYZSDYWQREU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06863 SMILE Oc1ccc2C[C@H]3[NH+](CC4CCC4)CC[C@@]4(CCCC[C@@]34O)c2c1 C21H30NO2 1 Marvin 26.1 7 2026-09-22 +C06863 InChI InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/p+1/t19-,20+,21-/m1/s1 C21H30NO2 1 Marvin 26.1 7 2026-09-22 +C06863 InChIKey IFKLAQQSCNILHL-QHAWAJNXSA-O Marvin 26.1 7 2026-09-22 +C06865 SMILE CC(C)CC(N=C([O-])C(N=C([O-])C1CSSCC([NH3+])C([O-])=NC(CO)C([O-])=NC(CC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C(C)O)C(O)=N1)C(C)C)C([O-])=NCC([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC(O)=O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(C(C)O)C([O-])=NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(C(C)O)C(O)=NCC([O-])=NC(CO)C([O-])=NCC([O-])=NC(C(C)O)C(=O)N1CCCC1C([O-])=N C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-22 +C06865 InChI InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/p-27 C145H213N44O48S2 -27 Marvin 26.1 7 2026-09-22 +C06865 InChIKey BBBFJLBPOGFECG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +C06866 SMILE COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O C18H27NO3 0 Marvin 26.1 7 2026-09-22 +C06866 InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C18H27NO3 0 Marvin 26.1 7 2026-09-22 +C06866 InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Marvin 26.1 7 2026-09-22 +C06868 SMILE [O-]C(=[NH2+])N1c2ccccc2C=Cc2ccccc12 C15H12N2O 0 Marvin 26.1 7 2026-09-22 +C06868 InChI InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) C15H12N2O 0 Marvin 26.1 7 2026-09-22 +C06868 InChIKey FFGPTBGBLSHEPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06869 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-22 +C06869 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-22 +C06869 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-22 +C06870 SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O.CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C19H24N3O8 -1 Marvin 26.1 7 2026-09-22 +C06870 InChI InChI=1S/C10H14N2O4.C9H11NO4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h2-4,12-14H,5,11H2,1H3,(H,15,16);1-2,4,6,11-12H,3,10H2,(H,13,14)/p-1/t;6-/m.0/s1 C19H24N3O8 -1 Marvin 26.1 7 2026-09-22 +C06870 InChIKey IVTMXOXVAHXCHI-ZCMDIHMWSA-M Marvin 26.1 7 2026-09-22 +C06871 SMILE C[NH+](C)CCOC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-22 +C06871 InChI InChI=1S/C16H19ClN2O/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-10,16H,11-12H2,1-2H3/p+1 C16H20ClN2O 1 Marvin 26.1 7 2026-09-22 +C06871 InChIKey OJFSXZCBGQGRNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06872 SMILE CCCCCC(C)(O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C21H35O5 -1 Marvin 26.1 7 2026-09-22 +C06872 InChI InChI=1S/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17-,18+,19-,21+/m1/s1 C21H35O5 -1 Marvin 26.1 7 2026-09-22 +C06872 InChIKey DLJKPYFALUEJCK-IIELGFQLSA-M Marvin 26.1 7 2026-09-22 +C06873 SMILE [O-]C(=NCCCl)N(CCCl)N=O C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C06873 InChI InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)/p-1 C5H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C06873 InChIKey DLGOEMSEDOSKAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06874 SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2[NH+]=C([O-])CCc12 C16H25N2O3 1 Marvin 26.1 7 2026-09-22 +C06874 InChI InChI=1S/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1 C16H25N2O3 1 Marvin 26.1 7 2026-09-22 +C06874 InChIKey LWAFSWPYPHEXKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06875 SMILE COc1ccccc1OCC[NH2+]CC(O)COc1cccc2[nH]c3ccccc3c12 C24H27N2O4 1 Marvin 26.1 7 2026-09-22 +C06875 InChI InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3/p+1 C24H27N2O4 1 Marvin 26.1 7 2026-09-22 +C06875 InChIKey OGHNVEJMJSYVRP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06876 SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-22 +C06876 InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-22 +C06876 InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06877 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-22 +C06877 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-22 +C06877 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-22 +C06878 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C16H16N3O5S -1 Marvin 26.1 7 2026-09-22 +C06878 InChI InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/p-1/t10-,11-,15-/m1/s1 C16H16N3O5S -1 Marvin 26.1 7 2026-09-22 +C06878 InChIKey BOEGTKLJZSQCCD-UEKVPHQBSA-M Marvin 26.1 7 2026-09-22 +C06879 SMILE Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-22 +C06879 InChI InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-2/t11-,13-,16-/m1/s1 C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-22 +C06879 InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-L Marvin 26.1 7 2026-09-22 +C06880 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-22 +C06880 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-22 +C06880 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-22 +C06881 SMILE [O-]C(=O)CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-22 +C06881 InChI InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/p-2/b20-9-/t10-,14-/m1/s1 C16H13N5O7S2 -2 Marvin 26.1 7 2026-09-22 +C06881 InChIKey OKBVVJOGVLARMR-QSWIMTSFSA-L Marvin 26.1 7 2026-09-22 +C06882 SMILE O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-22 +C06882 InChI InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/p-3/t11-,13-,16-/m1/s1 C18H15N6O8S3 -3 Marvin 26.1 7 2026-09-22 +C06882 InChIKey DYAIAHUQIPBDIP-AXAPSJFSSA-K Marvin 26.1 7 2026-09-22 +C06883 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-22 +C06883 InChI InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/p-3/t15-,16-,22-/m1/s1 C25H24N9O8S2 -3 Marvin 26.1 7 2026-09-22 +C06883 InChIKey GCFBRXLSHGKWDP-XCGNWRKASA-K Marvin 26.1 7 2026-09-22 +C06884 SMILE [NH3+]Cc1ccccc1CC([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CC([O-])=O)=C(N2C1=O)C([O-])=O C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-22 +C06884 InChI InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/p-2/t15-,18-/m1/s1 C20H19N7O6S2 -2 Marvin 26.1 7 2026-09-22 +C06884 InChIKey SLAYUXIURFNXPG-CRAIPNDOSA-L Marvin 26.1 7 2026-09-22 +C06885 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +C06885 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9-/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +C06885 InChIKey GPRBEKHLDVQUJE-QSWIMTSFSA-M Marvin 26.1 7 2026-09-22 +C06886 SMILE CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-22 +C06886 InChI InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/p-4/b12-6-/t13?,15-,17+/m1/s1 C17H13N7O8S4 -4 Marvin 26.1 7 2026-09-22 +C06886 InChIKey SRZNHPXWXCNNDU-IXOPCIAXSA-J Marvin 26.1 7 2026-09-22 +C06887 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-22 +C06887 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-22 +C06887 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-22 +C06888 SMILE C\C=C\C1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccc(O)cc1)C2=O)C([O-])=O C18H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C06888 InChI InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/p-1/b3-2+/t12-,13-,17-/m1/s1 C18H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C06888 InChIKey WDLWHQDACQUCJR-ZAMMOSSLSA-M Marvin 26.1 7 2026-09-22 +C06889 SMILE CC(C)(O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1)C([O-])=O C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-22 +C06889 InChI InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p-1/b26-13-/t14-,18-/m1/s1 C22H21N6O7S2 -1 Marvin 26.1 7 2026-09-22 +C06889 InChIKey ORFOPKXBNMVMKC-DWVKKRMSSA-M Marvin 26.1 7 2026-09-22 +C06890 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C06890 InChI InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/p-1/b17-7-/t8-,11-/m1/s1 C13H12N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C06890 InChIKey NNULBSISHYWZJU-LLKWHZGFSA-M Marvin 26.1 7 2026-09-22 +C06891 SMILE O[C@@H]1C=C(O)C(=O)[C@H](O)[C@H]1O C6H8O5 0 Marvin 26.1 7 2026-09-22 +C06891 InChI InChI=1S/C6H8O5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4,6-9,11H/t2-,4+,6-/m1/s1 C6H8O5 0 Marvin 26.1 7 2026-09-22 +C06891 InChIKey YHPMNQOQULEBNK-CJPQEGFPSA-N Marvin 26.1 7 2026-09-22 +C06892 SMILE OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C06892 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C06892 InChIKey UCYNJPYWOSFBAT-CVYQJGLWSA-M Marvin 26.1 7 2026-09-22 +C06893 SMILE O[C@H](CC([O-])=O)[C@H](O)C(=O)COP([O-])([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +C06893 InChI InChI=1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/p-3/t3-,6+/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +C06893 InChIKey OLUPOJQIFXQXIT-CVYQJGLWSA-K Marvin 26.1 7 2026-09-22 +C06894 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-22 +C06894 InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/p-3/b19-9-/t10-,14-/m1/s1 C16H13N4O8S -3 Marvin 26.1 7 2026-09-22 +C06894 InChIKey JFPVXVDWJQMJEE-IZRZKJBUSA-K Marvin 26.1 7 2026-09-22 +C06895 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-22 +C06895 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-22 +C06895 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-22 +C06896 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-22 +C06896 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-22 +C06896 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-22 +C06897 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-22 +C06897 InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-22 +C06897 InChIKey RDLPVSKMFDYCOR-UEKVPHQBSA-M Marvin 26.1 7 2026-09-22 +C06899 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +C06899 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +C06899 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06900 SMILE [O-]C(=O)CCCc1ccc(cc1)N(CCCl)CCCl C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C06900 InChI InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)/p-1 C14H18Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C06900 InChIKey JCKYGMPEJWAADB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06902 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-22 +C06902 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-22 +C06902 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +C06905 SMILE C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-22 +C06905 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1 C16H20ClN2 1 Marvin 26.1 7 2026-09-22 +C06905 InChIKey SOYKEARSMXGVTM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06906 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20ClN2S 1 Marvin 26.1 7 2026-09-22 +C06906 InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3/p+1 C17H20ClN2S 1 Marvin 26.1 7 2026-09-22 +C06906 InChIKey ZPEIMTDSQAKGNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06909 SMILE OCC(CN1C=CC(=N)[NH+]=C1[O-])OCP(O)([O-])=O C8H13N3O6P -1 Marvin 26.1 7 2026-09-22 +C06909 InChI InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/p-1 C8H13N3O6P -1 Marvin 26.1 7 2026-09-22 +C06909 InChIKey VWFCHDSQECPREK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06910 SMILE COC1C[NH+](CCCOc2ccc(F)cc2)CCC1N=C(O)c1cc(Cl)c(N)cc1OC C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-22 +C06910 InChI InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/p+1 C23H30ClFN3O4 1 Marvin 26.1 7 2026-09-22 +C06910 InChIKey DCSUBABJRXZOMT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06911 SMILE [NH4+].[NH4+].[Cl-].[Cl-].[Pt++] H8Cl2N2Pt 2 Marvin 26.1 7 2026-09-22 +C06911 InChI InChI=1S/2ClH.2H3N.Pt/h2*1H;2*1H3;/q;;;;+2 H8Cl2N2Pt 2 Marvin 26.1 7 2026-09-22 +C06911 InChIKey LXZZYRPGZAFOLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06912 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC C38H70NO13 1 Marvin 26.1 7 2026-09-22 +C06912 InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H70NO13 1 Marvin 26.1 7 2026-09-22 +C06912 InChIKey AGOYDEPGAOXOCK-KCBOHYOISA-O Marvin 26.1 7 2026-09-22 +C06913 SMILE C[NH+]1CCC[C@@H]1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1 C21H27ClNO 1 Marvin 26.1 7 2026-09-22 +C06913 InChI InChI=1S/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21+/m1/s1 C21H27ClNO 1 Marvin 26.1 7 2026-09-22 +C06913 InChIKey YNNUSGIPVFPVBX-RTWAWAEBSA-O Marvin 26.1 7 2026-09-22 +C06914 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-22 +C06914 InChI InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 C18H33ClN2O5S 0 Marvin 26.1 7 2026-09-22 +C06914 InChIKey KDLRVYVGXIQJDK-AWPVFWJPSA-N Marvin 26.1 7 2026-09-22 +C06915 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-22 +C06915 InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ C27H22Cl2N4 0 Marvin 26.1 7 2026-09-22 +C06915 InChIKey WDQPAMHFFCXSNU-BGABXYSRSA-N Marvin 26.1 7 2026-09-22 +C06916 SMILE CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 C12H15ClO3 0 Marvin 26.1 7 2026-09-22 +C06916 InChI InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3 C12H15ClO3 0 Marvin 26.1 7 2026-09-22 +C06916 InChIKey KNHUKKLJHYUCFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06917 SMILE CC[NH+](CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-22 +C06917 InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/p+1/b26-25+ C26H29ClNO 1 Marvin 26.1 7 2026-09-22 +C06917 InChIKey GKIRPKYJQBWNGO-OCEACIFDSA-O Marvin 26.1 7 2026-09-22 +C06918 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccc(Cl)cc12 C19H24ClN2 1 Marvin 26.1 7 2026-09-22 +C06918 InChI InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3/p+1 C19H24ClN2 1 Marvin 26.1 7 2026-09-22 +C06918 InChIKey GDLIGKIOYRNHDA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06921 SMILE [O-]C(=O)C1N=C(c2ccccc2)c2cc(Cl)ccc2[NH+]=C1[O-] C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-22 +C06921 InChI InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)/p-1 C16H10ClN2O3 -1 Marvin 26.1 7 2026-09-22 +C06921 InChIKey XDDJGVMJFWAHJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06922 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +C06922 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +C06922 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06923 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-22 +C06923 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-22 +C06923 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-22 +C06924 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 C18H20ClN4 1 Marvin 26.1 7 2026-09-22 +C06924 InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3/p+1 C18H20ClN4 1 Marvin 26.1 7 2026-09-22 +C06924 InChIKey QZUDBNBUXVUHMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06926 SMILE CSCC[C@H](N=C(O)[C@H](CO)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])C([NH3+])CO)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=NCC([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCC[NH3+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(O)=O C136H198N40O31S -12 Marvin 26.1 7 2026-09-22 +C06926 InChI InChI=1S/C136H210N40O31S/c1-75(2)109(127(200)154-71-106(181)156-88(31-13-17-52-137)114(187)158-89(32-14-18-53-138)115(188)159-91(35-21-56-149-134(142)143)116(189)164-96(37-23-58-151-136(146)147)131(204)175-60-25-39-104(175)126(199)173-111(77(5)6)128(201)163-90(33-15-19-54-139)120(193)171-110(76(3)4)129(202)169-101(65-80-43-47-84(180)48-44-80)132(205)176-61-26-40-105(176)133(206)207)172-125(198)103-38-24-59-174(103)130(203)95(34-16-20-55-140)157-107(182)70-153-113(186)99(66-81-68-152-87-30-12-11-29-85(81)87)167-117(190)92(36-22-57-150-135(144)145)160-121(194)98(63-78-27-9-8-10-28-78)166-123(196)100(67-82-69-148-74-155-82)168-118(191)93(49-50-108(183)184)161-119(192)94(51-62-208-7)162-124(197)102(73-178)170-122(195)97(165-112(185)86(141)72-177)64-79-41-45-83(179)46-42-79/h8-12,27-30,41-48,68-69,74-77,86,88-105,109-111,152,177-180H,13-26,31-40,49-67,70-73,137-141H2,1-7H3,(H,148,155)(H,153,186)(H,154,200)(H,156,181)(H,157,182)(H,158,187)(H,159,188)(H,160,194)(H,161,192)(H,162,197)(H,163,201)(H,164,189)(H,165,185)(H,166,196)(H,167,190)(H,168,191)(H,169,202)(H,170,195)(H,171,193)(H,172,198)(H,173,199)(H,183,184)(H,206,207)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/p-12/t86?,88-,89-,90+,91-,92+,93+,94+,95+,96-,97+,98+,99+,100+,101+,102+,103+,104+,105+,109+,110+,111+/m1/s1 C136H198N40O31S -12 Marvin 26.1 7 2026-09-22 +C06926 InChIKey ZOEFCCMDUURGSE-CQVUSSRSSA-B Marvin 26.1 7 2026-09-22 +C06928 SMILE OC(COc1cccc2OC(=CC(=O)c12)C([O-])=O)COc1cccc2OC(=CC(=O)c12)C([O-])=O C23H14O11 -2 Marvin 26.1 7 2026-09-22 +C06928 InChI InChI=1S/C23H16O11/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30)/p-2 C23H14O11 -2 Marvin 26.1 7 2026-09-22 +C06928 InChIKey IMZMKUWMOSJXDT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C06930 SMILE C[NH+]1CCN(CC1)C(c1ccccc1)c1ccccc1 C18H23N2 1 Marvin 26.1 7 2026-09-22 +C06930 InChI InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3/p+1 C18H23N2 1 Marvin 26.1 7 2026-09-22 +C06930 InChIKey UVKZSORBKUEBAZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06931 SMILE C[NH+](C)CCC=C1c2ccccc2C=Cc2ccccc12 C20H22N 1 Marvin 26.1 7 2026-09-22 +C06931 InChI 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InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3/p+1 C21H22N 1 Marvin 26.1 7 2026-09-22 +C06935 InChIKey JJCFRYNCJDLXIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06936 SMILE CN(C)\N=N\c1[n-]cnc1C(N)=O C6H9N6O -1 Marvin 26.1 7 2026-09-22 +C06936 InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3H,1-2H3,(H3,7,8,9,11,13)/p-1 C6H10N6O 0 Marvin 26.1 7 2026-09-22 +C06936 InChIKey NSMKJXYHSAZSJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06938 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-22 +C06938 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-22 +C06938 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-22 +C06939 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O C14H9N4O5 -1 Marvin 26.1 7 2026-09-22 +C06939 InChI InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/p-1/b15-7+ C14H9N4O5 -1 Marvin 26.1 7 2026-09-22 +C06939 InChIKey OZOMQRBLCMDCEG-VIZOYTHASA-M Marvin 26.1 7 2026-09-22 +C06940 SMILE CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47N6O8 -1 Marvin 26.1 7 2026-09-22 +C06940 InChI InChI=1S/C25H48N6O8/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34)/p-1 C25H47N6O8 -1 Marvin 26.1 7 2026-09-22 +C06940 InChIKey UBQYURCVBFRUQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06941 SMILE CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C22H28N6O3S 0 Marvin 26.1 7 2026-09-22 +C06941 InChI InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 C22H28N6O3S 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)/p-9 C46H55N14O12S2 -9 Marvin 26.1 7 2026-09-22 +C06944 InChIKey NFLWUMRGJYTJIN-UHFFFAOYSA-E Marvin 26.1 7 2026-09-22 +C06946 SMILE C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C16H20ClN2 1 Marvin 26.1 7 2026-09-22 +C06946 InChI InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/p+1/t15-/m0/s1 C16H20ClN2 1 Marvin 26.1 7 2026-09-22 +C06946 InChIKey SOYKEARSMXGVTM-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C06947 SMILE COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CC[NH+]3C)c2c1 C18H26NO 1 Marvin 26.1 7 2026-09-22 +C06947 InChI InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1 C18H26NO 1 Marvin 26.1 7 2026-09-22 +C06947 InChIKey MKXZASYAUGDDCJ-NJAFHUGGSA-O Marvin 26.1 7 2026-09-22 +C06948 SMILE CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1 C16H13ClN2O 0 Marvin 26.1 7 2026-09-22 +C06948 InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 C16H13ClN2O 0 Marvin 26.1 7 2026-09-22 +C06948 InChIKey AAOVKJBEBIDNHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06949 SMILE CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C06949 InChI InChI=1S/C8H7ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-4H,1H3,(H,10,11) C8H7ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C06949 InChIKey GDLBFKVLRPITMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06950 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-22 +C06950 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-22 +C06950 InChIKey YFAGHNZHGGCZAX-JKIFEVAISA-L Marvin 26.1 7 2026-09-22 +C06951 SMILE CC[NH+](CC)CCOC(=O)C1(CCCCC1)C1CCCCC1 C19H36NO2 1 Marvin 26.1 7 2026-09-22 +C06951 InChI InChI=1S/C19H35NO2/c1-3-20(4-2)15-16-22-18(21)19(13-9-6-10-14-19)17-11-7-5-8-12-17/h17H,3-16H2,1-2H3/p+1 C19H36NO2 1 Marvin 26.1 7 2026-09-22 +C06951 InChIKey CURUTKGFNZGFSE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06952 SMILE CN=C(NCCSCc1[nH]c[nH+]c1C)NC#N C10H17N6S 1 Marvin 26.1 7 2026-09-22 +C06952 InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)/p+1 C10H17N6S 1 Marvin 26.1 7 2026-09-22 +C06952 InChIKey AQIXAKUUQRKLND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06953 SMILE OC[C@@H]1CC[C@@H](O1)n1cnc2c(O)ncnc12 C10H12N4O3 0 Marvin 26.1 7 2026-09-22 +C06953 InChI InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1 C10H12N4O3 0 Marvin 26.1 7 2026-09-22 +C06953 InChIKey BXZVVICBKDXVGW-NKWVEPMBSA-N Marvin 26.1 7 2026-09-22 +C06954 SMILE CC[NH+](CC)C(C)C(=O)c1ccccc1 C13H20NO 1 Marvin 26.1 7 2026-09-22 +C06954 InChI InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3/p+1 C13H20NO 1 Marvin 26.1 7 2026-09-22 +C06954 InChIKey XXEPPPIWZFICOJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06955 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O13 0 Marvin 26.1 7 2026-09-22 +C06955 InChI InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 C41H64O13 0 Marvin 26.1 7 2026-09-22 +C06955 InChIKey WDJUZGPOPHTGOT-XUDUSOBPSA-N Marvin 26.1 7 2026-09-22 +C06956 SMILE C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C C41H64O14 0 Marvin 26.1 7 2026-09-22 +C06956 InChI InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 C41H64O14 0 Marvin 26.1 7 2026-09-22 +C06956 InChIKey LTMHDMANZUZIPE-PUGKRICDSA-N Marvin 26.1 7 2026-09-22 +C06957 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C C28H46O 0 Marvin 26.1 7 2026-09-22 +C06957 InChI InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26?,27?,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +C06957 InChIKey ILYCWAKSDCYMBB-PBDFLTHWSA-N Marvin 26.1 7 2026-09-22 +C06958 SMILE COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O C22H27N2O4S 1 Marvin 26.1 7 2026-09-22 +C06958 InChI InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1 C22H27N2O4S 1 Marvin 26.1 7 2026-09-22 +C06958 InChIKey HSUGRBWQSSZJOP-RTWAWAEBSA-O Marvin 26.1 7 2026-09-22 +C06960 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22NO 1 Marvin 26.1 7 2026-09-22 +C06960 InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C17H22NO 1 Marvin 26.1 7 2026-09-22 +C06960 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06961 SMILE OC(CCC[NH+]1CCCCC1)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-22 +C06961 InChI InChI=1S/C21H27NO/c23-21(19-11-4-1-5-12-19,20-13-6-2-7-14-20)15-10-18-22-16-8-3-9-17-22/h1-2,4-7,11-14,23H,3,8-10,15-18H2/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-22 +C06961 InChIKey OGAKLTJNUQRZJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06963 SMILE C[NH2+]CC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 C19H30NO5 1 Marvin 26.1 7 2026-09-22 +C06963 InChI InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3/p+1 C19H30NO5 1 Marvin 26.1 7 2026-09-22 +C06963 InChIKey OCUJLLGVOUDECM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06965 SMILE CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H29N3O 0 Marvin 26.1 7 2026-09-22 +C06965 InChI InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25) C21H29N3O 0 Marvin 26.1 7 2026-09-22 +C06965 InChIKey UVTNFZQICZKOEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06967 SMILE CC(CCc1ccc(O)cc1)[NH2+]CCc1ccc(O)c(O)c1 C18H24NO3 1 Marvin 26.1 7 2026-09-22 +C06967 InChI InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3/p+1 C18H24NO3 1 Marvin 26.1 7 2026-09-22 +C06967 InChIKey JRWZLRBJNMZMFE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06969 SMILE CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C10H17N2O4S3 1 Marvin 26.1 7 2026-09-22 +C06969 InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/p+1/t6-,8-/m0/s1 C10H17N2O4S3 1 Marvin 26.1 7 2026-09-22 +C06969 InChIKey IAVUPMFITXYVAF-XPUUQOCRSA-O Marvin 26.1 7 2026-09-22 +C06970 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1COc2ccccc2O1 C23H26N5O5 1 Marvin 26.1 7 2026-09-22 +C06970 InChI InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/p+1 C23H26N5O5 1 Marvin 26.1 7 2026-09-22 +C06970 InChIKey RUZYUOTYCVRMRZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06971 SMILE C[NH+](C)CC\C=C1/c2ccccc2COc2ccccc12 C19H22NO 1 Marvin 26.1 7 2026-09-22 +C06971 InChI InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/p+1/b17-11+ C19H22NO 1 Marvin 26.1 7 2026-09-22 +C06971 InChIKey ODQWQRRAPPTVAG-GZTJUZNOSA-O Marvin 26.1 7 2026-09-22 +C06972 SMILE CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C06972 InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C06972 InChIKey CYQFCXCEBYINGO-IAGOWNOFSA-N Marvin 26.1 7 2026-09-22 +C06973 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C(=O)[C@@]3(O)C(O)=C2C(=O)c2c(O)cccc12 C22H25N2O8 1 Marvin 26.1 7 2026-09-22 +C06973 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/p+1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H25N2O8 1 Marvin 26.1 7 2026-09-22 +C06973 InChIKey JBIWCJUYHHGXTC-AKNGSSGZSA-O Marvin 26.1 7 2026-09-22 +C06975 SMILE CCOP(=O)(OCC)SCC[N+](C)(C)C C9H23NO3PS 1 Marvin 26.1 7 2026-09-22 +C06975 InChI InChI=1S/C9H23NO3PS/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5/h6-9H2,1-5H3/q+1 C9H23NO3PS 1 Marvin 26.1 7 2026-09-22 +C06975 InChIKey BJOLKYGKSZKIGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06976 SMILE CC[N+](C)(C)c1cccc(O)c1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C06976 InChI InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C06976 InChIKey VWLHWLSRQJQWRG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06977 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C([O-])=O C20H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C06977 InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16-,17-/m0/s1 C20H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C06977 InChIKey GBXSMTUPTTWBMN-XIRDDKMYSA-M Marvin 26.1 7 2026-09-22 +C06978 SMILE COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCC[NH+]1C C22H29N2O2 1 Marvin 26.1 7 2026-09-22 +C06978 InChI InChI=1S/C22H28N2O2/c1-24-16-6-5-8-19(24)13-10-17-7-3-4-9-21(17)23-22(25)18-11-14-20(26-2)15-12-18/h3-4,7,9,11-12,14-15,19H,5-6,8,10,13,16H2,1-2H3,(H,23,25)/p+1 C22H29N2O2 1 Marvin 26.1 7 2026-09-22 +C06978 InChIKey PJWPNDMDCLXCOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06979 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-22 +C06979 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-22 +C06979 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06980 SMILE COC(=O)CCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C16H26NO4 1 Marvin 26.1 7 2026-09-22 +C06980 InChI InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1 C16H26NO4 1 Marvin 26.1 7 2026-09-22 +C06980 InChIKey AQNDDEOPVVGCPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06981 SMILE Clc1ccc-2c(c1)C(=NCc1nncn-21)c1ccccc1 C16H11ClN4 0 Marvin 26.1 7 2026-09-22 +C06981 InChI InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 C16H11ClN4 0 Marvin 26.1 7 2026-09-22 +C06981 InChIKey CDCHDCWJMGXXRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06984 SMILE CC[C@@H](CO)NCC[NH2+][C@@H](CC)CO C10H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06984 InChI InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1 C10H25N2O2 1 Marvin 26.1 7 2026-09-22 +C06984 InChIKey AEUTYOVWOVBAKS-UWVGGRQHSA-O Marvin 26.1 7 2026-09-22 +C06986 SMILE O=C1CCC2(O1)OC(=O)c1ccccc21 C11H8O4 0 Marvin 26.1 7 2026-09-22 +C06986 InChI InChI=1S/C11H8O4/c12-9-5-6-11(14-9)8-4-2-1-3-7(8)10(13)15-11/h1-4H,5-6H2 C11H8O4 0 Marvin 26.1 7 2026-09-22 +C06986 InChIKey ZKEVGLUAKGKGMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06988 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C06988 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C06988 InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-22 +C06989 SMILE ClC1C=CC(Cl)C(Cl)C1Cl C6H6Cl4 0 Marvin 26.1 7 2026-09-22 +C06989 InChI InChI=1S/C6H6Cl4/c7-3-1-2-4(8)6(10)5(3)9/h1-6H C6H6Cl4 0 Marvin 26.1 7 2026-09-22 +C06989 InChIKey CHTOKGBXCBVHQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06990 SMILE Clc1ccccc1 C6H5Cl 0 Marvin 26.1 7 2026-09-22 +C06990 InChI InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H C6H5Cl 0 Marvin 26.1 7 2026-09-22 +C06990 InChIKey MVPPADPHJFYWMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C06991 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +C06991 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +C06991 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06996 SMILE CC[NH2+]C(C)Cc1cccc(c1)C(F)(F)F C12H17F3N 1 Marvin 26.1 7 2026-09-22 +C06996 InChI InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3/p+1 C12H17F3N 1 Marvin 26.1 7 2026-09-22 +C06996 InChIKey DBGIVFWFUFKIQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C06997 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-22 +C06997 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-22 +C06997 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C06999 SMILE CC(C)(C([O-])=O)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +C06999 InChI InChI=1S/C32H39NO4/c1-31(2,30(35)36)25-17-15-24(16-18-25)29(34)14-9-21-33-22-19-28(20-23-33)32(37,26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-13,15-18,28-29,34,37H,9,14,19-23H2,1-2H3,(H,35,36) C32H39NO4 0 Marvin 26.1 7 2026-09-22 +C06999 InChIKey RWTNPBWLLIMQHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07001 SMILE [O-]C(=NCC1CCCC[NH2+]1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F C17H20F6N2O3 0 Marvin 26.1 7 2026-09-22 +C07001 InChI InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26) C17H20F6N2O3 0 Marvin 26.1 7 2026-09-22 +C07001 InChIKey DJBNUMBKLMJRSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07004 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H29FO5 0 Marvin 26.1 7 2026-09-22 +C07004 InChI InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 C21H29FO5 0 Marvin 26.1 7 2026-09-22 +C07004 InChIKey AAXVEMMRQDVLJB-BULBTXNYSA-N Marvin 26.1 7 2026-09-22 +C07005 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C07005 InChI InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C07005 InChIKey XSFJVAJPIHIPKU-XWCQMRHXSA-N Marvin 26.1 7 2026-09-22 +C07006 SMILE C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO C21H26F2O6 0 Marvin 26.1 7 2026-09-22 +C07006 InChI InChI=1S/C21H26F2O6/c1-18-4-3-10(25)5-13(18)14(22)6-12-11-7-15(26)21(29,17(28)9-24)19(11,2)8-16(27)20(12,18)23/h3-5,11-12,14-16,24,26-27,29H,6-9H2,1-2H3/t11-,12-,14-,15+,16-,18-,19-,20-,21-/m0/s1 C21H26F2O6 0 Marvin 26.1 7 2026-09-22 +C07006 InChIKey UUOUOERPONYGOS-CLCRDYEYSA-N Marvin 26.1 7 2026-09-22 +C07007 SMILE CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C26H32F2O7 0 Marvin 26.1 7 2026-09-22 +C07007 InChI InChI=1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1 C26H32F2O7 0 Marvin 26.1 7 2026-09-22 +C07007 InChIKey WJOHZNCJWYWUJD-IUGZLZTKSA-N Marvin 26.1 7 2026-09-22 +C07010 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-22 +C07010 InChI InChI=1S/C22H26F3N3OS/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29/h1-2,4-7,16,29H,3,8-15H2/p+1 C22H27F3N3OS 1 Marvin 26.1 7 2026-09-22 +C07010 InChIKey PLDUPXSUYLZYBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07014 SMILE CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-22 +C07014 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m0/s1 C24H25FNO4 -1 Marvin 26.1 7 2026-09-22 +C07014 InChIKey FJLGEFLZQAZZCD-JUFISIKESA-M Marvin 26.1 7 2026-09-22 +C07016 SMILE CCC(=O)O[C@@H](OP(=O)(CCCCc1ccccc1)CC(=O)N1C[C@@H](C[C@H]1C([O-])=O)C1CCCCC1)C(C)C C30H45NO7P -1 Marvin 26.1 7 2026-09-22 +C07016 InChI InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/p-1/t25-,26+,30+,39?/m1/s1 C30H45NO7P -1 Marvin 26.1 7 2026-09-22 +C07016 InChIKey BIDNLKIUORFRQP-AJTMIRJTSA-M Marvin 26.1 7 2026-09-22 +C07017 SMILE NS(=O)(=O)c1cc(C([O-])=O)c(NCc2ccco2)cc1Cl C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-22 +C07017 InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)/p-1 C12H10ClN2O5S -1 Marvin 26.1 7 2026-09-22 +C07017 InChIKey ZZUFCTLCJUWOSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07020 SMILE Cc1ccc(C)c(OCCCC(C)(C)C([O-])=O)c1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C07020 InChI InChI=1S/C15H22O3/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)/p-1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C07020 InChIKey HEMJJKBWTPKOJG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07022 SMILE COc1ccc(Cl)cc1C([O-])=NCCc1ccc(cc1)S(=O)(=O)NC([O-])=NC1CCCCC1 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-22 +C07022 InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)/p-2 C23H26ClN3O5S -2 Marvin 26.1 7 2026-09-22 +C07022 InChIKey ZNNLBTZKUZBEKO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07023 SMILE C[NH+]1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c1nn(C)c2ccccc12 C18H25N4O 1 Marvin 26.1 7 2026-09-22 +C07023 InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12?,13-,14+ C18H25N4O 1 Marvin 26.1 7 2026-09-22 +C07023 InChIKey MFWNKCLOYSRHCJ-AGUYFDCRSA-O Marvin 26.1 7 2026-09-22 +C07024 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-22 +C07024 InChI InChI=1S/C10H14N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,7,10,17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,7-,10-/m1/s1 C10H11N5O13P3 -3 Marvin 26.1 7 2026-09-22 +C07024 InChIKey DWVQEFBZTUVQKH-XMRAEQSQSA-K Marvin 26.1 7 2026-09-22 +C07025 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C(=O)[C@H]1O C10H11N5O7P -1 Marvin 26.1 7 2026-09-22 +C07025 InChI InChI=1S/C10H12N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,7,10,17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,7-,10-/m1/s1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-22 +C07025 InChIKey VTZWDWJFPLLWGN-XMRAEQSQSA-M Marvin 26.1 7 2026-09-22 +C07026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +C07026 InChI InChI=1S/C10H15N6O6P/c11-5-4(1-21-23(18,19)20)22-10(7(5)17)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +C07026 InChIKey WIVGZDLLXCRANL-QYYRPYCUSA-N Marvin 26.1 7 2026-09-22 +C07027 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)[C@H]1O C19H23N7O8P -1 Marvin 26.1 7 2026-09-22 +C07027 InChI InChI=1S/C19H24N7O8P/c20-11(5-9-1-3-10(27)4-2-9)18(29)25-13-12(6-33-35(30,31)32)34-19(15(13)28)26-8-24-14-16(21)22-7-23-17(14)26/h1-4,7-8,11-13,15,19,27-28H,5-6,20H2,(H,25,29)(H2,21,22,23)(H2,30,31,32)/p-1/t11-,12+,13+,15+,19+/m0/s1 C19H23N7O8P -1 Marvin 26.1 7 2026-09-22 +C07027 InChIKey KFKVKJLSMMCPPC-YCOMJZELSA-M Marvin 26.1 7 2026-09-22 +C07028 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H23N7O9P -3 Marvin 26.1 7 2026-09-22 +C07028 InChI InChI=1S/C21H26N7O9P/c1-10(29)26-13(6-11-2-4-12(30)5-3-11)20(32)27-15-14(7-36-38(33,34)35)37-21(17(15)31)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,30-31H,6-7H2,1H3,(H,26,29)(H,27,32)(H2,22,23,24)(H2,33,34,35)/p-3/t13-,14+,15+,17+,21+/m0/s1 C21H23N7O9P -3 Marvin 26.1 7 2026-09-22 +C07028 InChIKey RCAQZKLXYOXGDM-YXDKPKCJSA-K Marvin 26.1 7 2026-09-22 +C07029 SMILE CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C22H25N7O9P -3 Marvin 26.1 7 2026-09-22 +C07029 InChI InChI=1S/C22H28N7O9P/c1-11(30)27-14(7-12-3-5-13(31)6-4-12)21(33)28-16-15(8-37-39(34,35)36)38-22(18(16)32)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,31-32H,7-8H2,1-2H3,(H,27,30)(H,28,33)(H,23,24,25)(H2,34,35,36)/p-3/t14-,15+,16+,18+,22+/m0/s1 C22H25N7O9P -3 Marvin 26.1 7 2026-09-22 +C07029 InChIKey SBVCMDTYCKPOOK-NVWDDTSBSA-K Marvin 26.1 7 2026-09-22 +C07030 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)O)[C@H]1O C23H27N7O9P -3 Marvin 26.1 7 2026-09-22 +C07030 InChI InChI=1S/C23H30N7O9P/c1-12(31)27-15(8-13-4-6-14(32)7-5-13)22(34)28-17-16(9-38-40(35,36)37)39-23(19(17)33)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,32-33H,8-9H2,1-3H3,(H,27,31)(H,28,34)(H2,35,36,37)/p-3/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O9P -3 Marvin 26.1 7 2026-09-22 +C07030 InChIKey DXFVIAQLRPNPPO-PXBBLBRZSA-K Marvin 26.1 7 2026-09-22 +C07031 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C23H27N7O6 -2 Marvin 26.1 7 2026-09-22 +C07031 InChI InChI=1S/C23H29N7O6/c1-12(32)27-15(8-13-4-6-14(33)7-5-13)22(35)28-17-16(9-31)36-23(19(17)34)30-11-26-18-20(29(2)3)24-10-25-21(18)30/h4-7,10-11,15-17,19,23,31,33-34H,8-9H2,1-3H3,(H,27,32)(H,28,35)/p-2/t15-,16+,17+,19+,23+/m0/s1 C23H27N7O6 -2 Marvin 26.1 7 2026-09-22 +C07031 InChIKey ZMYRMMCUDKHWQQ-PXBBLBRZSA-L Marvin 26.1 7 2026-09-22 +C07032 SMILE COc1ccc(C[C@H](N=C(C)[O-])C([O-])=N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-22 +C07032 InChI InChI=1S/C24H31N7O6/c1-13(33)28-16(9-14-5-7-15(36-4)8-6-14)23(35)29-18-17(10-32)37-24(20(18)34)31-12-27-19-21(30(2)3)25-11-26-22(19)31/h5-8,11-12,16-18,20,24,32,34H,9-10H2,1-4H3,(H,28,33)(H,29,35)/p-2/t16-,17+,18+,20+,24+/m0/s1 C24H29N7O6 -2 Marvin 26.1 7 2026-09-22 +C07032 InChIKey LADKVYSQIGJMFP-IYRMOJGWSA-L Marvin 26.1 7 2026-09-22 +C07034 SMILE NC(=[NH2+])N\N=C\c1c(Cl)cccc1Cl C8H9Cl2N4 1 Marvin 26.1 7 2026-09-22 +C07034 InChI InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/p+1/b13-4+ C8H9Cl2N4 1 Marvin 26.1 7 2026-09-22 +C07034 InChIKey WDZVGELJXXEGPV-YIXHJXPBSA-O Marvin 26.1 7 2026-09-22 +C07035 SMILE NC(=[NH2+])NCC1COC2(CCCCC2)O1 C10H20N3O2 1 Marvin 26.1 7 2026-09-22 +C07035 InChI InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/p+1 C10H20N3O2 1 Marvin 26.1 7 2026-09-22 +C07035 InChIKey HPBNRIOWIXYZFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07036 SMILE NC(=[NH2+])NCC[NH+]1CCCCCCC1 C10H24N4 2 Marvin 26.1 7 2026-09-22 +C07036 InChI InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-22 +C07036 InChIKey ACGDKVXYNVEAGU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07037 SMILE NC(=[NH2+])N=C([O-])Cc1c(Cl)cccc1Cl C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C07037 InChI InChI=1S/C9H9Cl2N3O/c10-6-2-1-3-7(11)5(6)4-8(15)14-9(12)13/h1-3H,4H2,(H4,12,13,14,15) C9H9Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C07037 InChIKey INJOMKTZOLKMBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07040 SMILE NN=C1NN=Cc2ccccc12 C8H8N4 0 Marvin 26.1 7 2026-09-22 +C07040 InChI InChI=1S/C8H8N4/c9-11-8-7-4-2-1-3-6(7)5-10-12-8/h1-5H,9H2,(H,11,12) C8H8N4 0 Marvin 26.1 7 2026-09-22 +C07040 InChIKey RPTUSVTUFVMDQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07041 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07041 InChI InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) C7H8ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07041 InChIKey JZUFKLXOESDKRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07042 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CCC4=O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C07042 InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C07042 InChIKey WVLOADHCBXTIJK-YNHQPCIGSA-O Marvin 26.1 7 2026-09-22 +C07043 SMILE CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3O 2 Marvin 26.1 7 2026-09-22 +C07043 InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C18H28ClN3O 2 Marvin 26.1 7 2026-09-22 +C07043 InChIKey XXSMGPRMXLTPCZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07044 SMILE ONC([O-])=[NH2+] CH4N2O2 0 Marvin 26.1 7 2026-09-22 +C07044 InChI InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4) CH4N2O2 0 Marvin 26.1 7 2026-09-22 +C07044 InChIKey VSNHCAURESNICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07045 SMILE OCCOCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07045 InChI InChI=1S/C21H27ClN2O2/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25/h1-9,21,25H,10-17H2/p+1 C21H28ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07045 InChIKey ZQDWXGKKHFNSQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07047 SMILE ClCCNP1(=O)OCCCN1CCCl C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-22 +C07047 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-22 +C07047 InChIKey HOMGKSMUEGBAAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07049 SMILE C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-22 +C07049 InChI InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3/p+1 C19H25N2 1 Marvin 26.1 7 2026-09-22 +C07049 InChIKey BCGWQEUPMDMJNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07051 SMILE CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O4 -2 Marvin 26.1 7 2026-09-22 +C07051 InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p-2/t28-,29+,31+,32-,33+/m1/s1 C36H45N5O4 -2 Marvin 26.1 7 2026-09-22 +C07051 InChIKey CBVCZFGXHXORBI-PXQQMZJSSA-L Marvin 26.1 7 2026-09-22 +C07052 SMILE CC(C)[N@+]1(C)[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C20H30NO3 1 Marvin 26.1 7 2026-09-22 +C07052 InChI InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18+,19?,21+ C20H30NO3 1 Marvin 26.1 7 2026-09-22 +C07052 InChIKey OEXHQOGQTVQTAT-JRNQLAHRSA-N Marvin 26.1 7 2026-09-22 +C07053 SMILE CCC([NH2+]C(C)C)C(O)c1ccc(O)c(O)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-22 +C07053 InChI InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3/p+1 C13H22NO3 1 Marvin 26.1 7 2026-09-22 +C07053 InChIKey HUYWAWARQUIQLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07054 SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-22 +C07054 InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-22 +C07054 InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07055 SMILE CC(C)[N+](C)(CCC(C([O-])=N)(c1ccccc1)c1ccccc1)C(C)C C23H32N2O 0 Marvin 26.1 7 2026-09-22 +C07055 InChI InChI=1S/C23H32N2O/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26) C23H32N2O 0 Marvin 26.1 7 2026-09-22 +C07055 InChIKey JTPUMZTWMWIVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07056 SMILE CC(C)[NH2+]CC(O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07056 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07056 InChIKey JWZZKOKVBUJMES-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07058 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C07058 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C07058 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-22 +C07062 SMILE [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +C07062 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +C07062 InChIKey OZWKMVRBQXNZKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07063 SMILE CC(CCc1ccccc1)[NH2+]CC(O)c1ccc(O)c(c1)C(O)=N C19H25N2O3 1 Marvin 26.1 7 2026-09-22 +C07063 InChI InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1 C19H25N2O3 1 Marvin 26.1 7 2026-09-22 +C07063 InChIKey SGUAFYQXFOLMHL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07064 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C07064 InChI InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C07064 InChIKey JCQLYHFGKNRPGE-FCVZTGTOSA-N Marvin 26.1 7 2026-09-22 +C07065 SMILE OC[C@@H]1O[C@@H](CS1)N1C=CC(=N)N=C1[O-] C8H10N3O3S -1 Marvin 26.1 7 2026-09-22 +C07065 InChI InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/p-1/t6-,7+/m0/s1 C8H10N3O3S -1 Marvin 26.1 7 2026-09-22 +C07065 InChIKey JTEGQNOMFQHVDC-NKWVEPMBSA-M Marvin 26.1 7 2026-09-22 +C07069 SMILE Oc1ccc2C[C@@H]3[C@@H]4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-22 +C07069 InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16-,18+,19+/m0/s1 C19H26NO 1 Marvin 26.1 7 2026-09-22 +C07069 InChIKey OZYUPQUCAUTOBP-QXAKKESOSA-O Marvin 26.1 7 2026-09-22 +C07070 SMILE C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1 C11H13N2S 1 Marvin 26.1 7 2026-09-22 +C07070 InChI InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/p+1/t10-/m1/s1 C11H13N2S 1 Marvin 26.1 7 2026-09-22 +C07070 InChIKey HLFSDGLLUJUHTE-SNVBAGLBSA-O Marvin 26.1 7 2026-09-22 +C07072 SMILE CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-22 +C07072 InChI InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3/q-1 C22H22ClN6O -1 Marvin 26.1 7 2026-09-22 +C07072 InChIKey MDMTUGIZSFHDIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07073 SMILE CC[NH+](CC)CC([O-])=[NH+]c1c(C)cccc1C C14H23N2O 1 Marvin 26.1 7 2026-09-22 +C07073 InChI InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)/p+1 C14H23N2O 1 Marvin 26.1 7 2026-09-22 +C07073 InChIKey NNJVILVZKWQKPM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07074 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O5 0 Marvin 26.1 7 2026-09-22 +C07074 InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1 C24H36O5 0 Marvin 26.1 7 2026-09-22 +C07074 InChIKey PCZOHLXUXFIOCF-BXMDZJJMSA-N Marvin 26.1 7 2026-09-22 +C07075 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C07075 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C07075 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-22 +C07078 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12 C17H19F2N3O3 0 Marvin 26.1 7 2026-09-22 +C07078 InChI InChI=1S/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25) C17H19F2N3O3 0 Marvin 26.1 7 2026-09-22 +C07078 InChIKey ZEKZLJVOYLTDKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07079 SMILE [O-]C(=NC1CCCCC1)N(CCCl)N=O C9H15ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C07079 InChI InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)/p-1 C9H15ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C07079 InChIKey GQYIWUVLTXOXAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07080 SMILE CN(C)C(=O)C(CC[NH+]1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 C29H34ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07080 InChI InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3/p+1 C29H34ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07080 InChIKey RDOIQAHITMMDAJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07083 SMILE C=Cc1ccccc1 C8H8 0 Marvin 26.1 7 2026-09-22 +C07083 InChI InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 C8H8 0 Marvin 26.1 7 2026-09-22 +C07083 InChIKey PPBRXRYQALVLMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07084 SMILE OC1C=CC=C(C=C)C1O C8H10O2 0 Marvin 26.1 7 2026-09-22 +C07084 InChI InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2 C8H10O2 0 Marvin 26.1 7 2026-09-22 +C07084 InChIKey VQKKVCTZENPFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07085 SMILE Oc1cccc(C=C)c1O C8H8O2 0 Marvin 26.1 7 2026-09-22 +C07085 InChI InChI=1S/C8H8O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,9-10H,1H2 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C07085 InChIKey PAPAWUGOOGNNAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07086 SMILE [O-]C(=O)Cc1ccccc1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +C07086 InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +C07086 InChIKey WLJVXDMOQOGPHL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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RNYZJZKPGHQTJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07091 SMILE CC(=O)\C=C/C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-22 +C07091 InChI InChI=1S/C5H6O3/c1-4(6)2-3-5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2- C5H5O3 -1 Marvin 26.1 7 2026-09-22 +C07091 InChIKey XGTKSWVCNVUVHG-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +C07092 SMILE Clc1ccc(Cl)cc1 C6H4Cl2 0 Marvin 26.1 7 2026-09-22 +C07092 InChI InChI=1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H C6H4Cl2 0 Marvin 26.1 7 2026-09-22 +C07092 InChIKey OCJBOOLMMGQPQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07093 SMILE OC1C(O)C(Cl)=CC=C1Cl C6H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07093 InChI InChI=1S/C6H6Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,5-6,9-10H C6H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07093 InChIKey NPONHQROCKGAME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07094 SMILE Oc1c(O)c(Cl)ccc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07094 InChI InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07094 InChIKey OLCABUKQCUOXNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07095 SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-22 +C07095 InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-22 +C07095 InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-22 +C07096 SMILE [O-]c1c(Cl)cccc1Cl C6H3Cl2O -1 Marvin 26.1 7 2026-09-22 +C07096 InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 C6H3Cl2O -1 Marvin 26.1 7 2026-09-22 +C07096 InChIKey HOLHYSJJBXSLMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07097 SMILE Oc1cc(Cl)c(O)c(Cl)c1 C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07097 InChI InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +C07097 InChIKey QQAHQUBHRBQWBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07098 SMILE [O-]c1c(Cl)cc(Cl)cc1Cl C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +C07098 InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +C07098 InChIKey LINPIYWFGCPVIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07099 SMILE Oc1cc(Cl)c([O-])c(Cl)c1Cl C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +C07099 InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +C07099 InChIKey ZIIRLFNUZROIBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07100 SMILE [O-]C(=O)COc1cc(Cl)c(Cl)cc1Cl C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-22 +C07100 InChI InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1 C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-22 +C07100 InChIKey SMYMJHWAQXWPDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07101 SMILE Oc1cc(Cl)c(Cl)cc1Cl C6H3Cl3O 0 Marvin 26.1 7 2026-09-22 +C07101 InChI InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H C6H3Cl3O 0 Marvin 26.1 7 2026-09-22 +C07101 InChIKey LHJGJYXLEPZJPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07102 SMILE Oc1cc(O)c(Cl)cc1O C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +C07102 InChI InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +C07102 InChIKey RSJCPOVKDYSWAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07103 SMILE [O-]C1=CC(=O)C=CC1=O C6H3O3 -1 Marvin 26.1 7 2026-09-22 +C07103 InChI InChI=1S/C6H4O3/c7-4-1-2-5(8)6(9)3-4/h1-3,9H/p-1 C6H3O3 -1 Marvin 26.1 7 2026-09-22 +C07103 InChIKey GPLIMIJPIZGPIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07104 SMILE C[NH+]1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12 C18H19ClN3O 1 Marvin 26.1 7 2026-09-22 +C07104 InChI InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3/p+1 C18H19ClN3O 1 Marvin 26.1 7 2026-09-22 +C07104 InChIKey XJGVXQDUIWGIRW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07105 SMILE [NH3+]CCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-22 +C07105 InChI InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)/p-8 C46H57N13O12S2 -8 Marvin 26.1 7 2026-09-22 +C07105 InChIKey BJFIDCADFRDPIO-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C07106 SMILE NS(=O)(=O)c1ccc(C[NH3+])cc1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-22 +C07106 InChI InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)/p+1 C7H11N2O2S 1 Marvin 26.1 7 2026-09-22 +C07106 InChIKey TYMRLRRVMHJFTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07107 SMILE C[NH2+]CCCC12CCC(c3ccccc13)c1ccccc21 C20H24N 1 Marvin 26.1 7 2026-09-22 +C07107 InChI InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3/p+1 C20H24N 1 Marvin 26.1 7 2026-09-22 +C07107 InChIKey QSLMDECMDJKHMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07108 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)c1ccccc1 C26H30NO 1 Marvin 26.1 7 2026-09-22 +C07108 InChI InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25- C26H30NO 1 Marvin 26.1 7 2026-09-22 +C07108 InChIKey NKANXQFJJICGDU-QPLCGJKRSA-O Marvin 26.1 7 2026-09-22 +C07111 SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-22 +C07111 InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-22 +C07111 InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07112 SMILE CC(O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C07112 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +C07112 InChIKey WAPNOHKVXSQRPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07113 SMILE CC(=O)c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +C07113 InChI InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-22 +C07113 InChIKey KWOLFJPFCHCOCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07114 SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C07114 InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C07114 InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07115 SMILE CN(CCCl)CCCl C5H11Cl2N 0 Marvin 26.1 7 2026-09-22 +C07115 InChI InChI=1S/C5H11Cl2N/c1-8(4-2-6)5-3-7/h2-5H2,1H3 C5H11Cl2N 0 Marvin 26.1 7 2026-09-22 +C07115 InChIKey HAWPXGHAZFHHAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07116 SMILE Cc1cccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)c1 C25H28ClN2 1 Marvin 26.1 7 2026-09-22 +C07116 InChI InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3/p+1 C25H28ClN2 1 Marvin 26.1 7 2026-09-22 +C07116 InChIKey OCJYIGYOJCODJL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07117 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C07117 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C07117 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07118 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07118 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07118 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +C07119 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H32O3 0 Marvin 26.1 7 2026-09-22 +C07119 InChI InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-22 +C07119 InChIKey FRQMUZJSZHZSGN-HBNHAYAOSA-N Marvin 26.1 7 2026-09-22 +C07120 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H30O3 0 Marvin 26.1 7 2026-09-22 +C07120 InChI InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1 C22H30O3 0 Marvin 26.1 7 2026-09-22 +C07120 InChIKey VXIMPSPISRVBPZ-NWUMPJBXSA-N Marvin 26.1 7 2026-09-22 +C07122 SMILE [NH3+][C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C([O-])=O C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C07122 InChI InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 C13H18Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C07122 InChIKey SGDBTWWWUNNDEQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C07123 SMILE CCC(=O)\C=C/C=C(/O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-22 +C07123 InChI InChI=1S/C8H10O4/c1-2-6(9)4-3-5-7(10)8(11)12/h3-5,10H,2H2,1H3,(H,11,12)/p-1/b4-3-,7-5+ C8H9O4 -1 Marvin 26.1 7 2026-09-22 +C07123 InChIKey UYUFTVIQTSWWST-QVXLNCAUSA-M Marvin 26.1 7 2026-09-22 +C07124 SMILE CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O C20H29N2O5S 1 Marvin 26.1 7 2026-09-22 +C07124 InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/p+1/t15-/m1/s1 C20H29N2O5S 1 Marvin 26.1 7 2026-09-22 +C07124 InChIKey DRHKJLXJIQTDTD-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +C07125 SMILE CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07125 InChI InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07125 InChIKey SEQDDYPDSLOBDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07126 SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-22 +C07126 InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-22 +C07126 InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07127 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)C1CCCO1 C19H26N5O4 1 Marvin 26.1 7 2026-09-22 +C07127 InChI InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/p+1 C19H26N5O4 1 Marvin 26.1 7 2026-09-22 +C07127 InChIKey VCKUSRYTPJJLNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07128 SMILE CCOC(=O)C1(CC[NH+](C)CC1)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C07128 InChI InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C07128 InChIKey XADCESSVHJOZHK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07129 SMILE CC(C)(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-22 +C07129 InChI InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/p+1 C12H20NO3 1 Marvin 26.1 7 2026-09-22 +C07129 InChIKey XWTYSIMOBUGWOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07130 SMILE CN1c2[nH]cnc2C(=O)N(C)C1=O C7H8N4O2 0 Marvin 26.1 7 2026-09-22 +C07130 InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C7H8N4O2 0 Marvin 26.1 7 2026-09-22 +C07130 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07131 SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-22 +C07131 InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-22 +C07131 InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07132 SMILE CCSc1ccc2Sc3ccccc3N(CCC[NH+]3CCN(C)CC3)c2c1 C22H30N3S2 1 Marvin 26.1 7 2026-09-22 +C07132 InChI InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3/p+1 C22H30N3S2 1 Marvin 26.1 7 2026-09-22 +C07132 InChIKey XCTYLCDETUVOIP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07139 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-22 +C07139 InChI InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-3/t7-,8-,9+,12-/m1/s1 C15H13N2O6S2 -3 Marvin 26.1 7 2026-09-22 +C07139 InChIKey OHKOGUYZJXTSFX-KZFFXBSXSA-K Marvin 26.1 7 2026-09-22 +C07140 SMILE Clc1ccccc1C[NH+]1CCc2sccc2C1 C14H15ClNS 1 Marvin 26.1 7 2026-09-22 +C07140 InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2/p+1 C14H15ClNS 1 Marvin 26.1 7 2026-09-22 +C07140 InChIKey PHWBOXQYWZNQIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07141 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +C07141 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +C07141 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +C07142 SMILE CC([NH3+])C([O-])=[NH+]c1c(C)cccc1C C11H17N2O 1 Marvin 26.1 7 2026-09-22 +C07142 InChI InChI=1S/C11H16N2O/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,12H2,1-3H3,(H,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-22 +C07142 InChIKey BUJAGSGYPOAWEI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07143 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-22 +C07143 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-22 +C07143 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07144 SMILE CC(C)[NH2+]CC(O)c1cc(O)cc(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07144 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07144 InChIKey LMOINURANNBYCM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07146 SMILE C[C@H]([NH3+])[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07146 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/p+1/t6-,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07146 InChIKey WXFIGDLSSYIKKV-RCOVLWMOSA-O Marvin 26.1 7 2026-09-22 +C07147 SMILE C(C1=[NH+]CCN1)c1ccccc1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C07147 InChI InChI=1S/C10H12N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-5H,6-8H2,(H,11,12)/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C07147 InChIKey JIVZKJJQOZQXQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07148 SMILE CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-22 +C07148 InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-22 +C07148 InChIKey JLRGJRBPOGGCBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07149 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-22 +C07149 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-22 +C07149 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07151 SMILE CN(C)C(=[NH2+])NC(N)=[NH2+] C4H13N5 2 Marvin 26.1 7 2026-09-22 +C07151 InChI InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)/p+2 C4H13N5 2 Marvin 26.1 7 2026-09-22 +C07151 InChIKey XZWYZXLIPXDOLR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07153 SMILE COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C C16H26NO2 1 Marvin 26.1 7 2026-09-22 +C07153 InChI InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/p+1/t14-,16+/m1/s1 C16H26NO2 1 Marvin 26.1 7 2026-09-22 +C07153 InChIKey TVYLLZQTGLZFBW-ZBFHGGJFSA-O Marvin 26.1 7 2026-09-22 +C07155 SMILE [NH3+][C@@H]1CC1c1ccccc1 C9H12N 1 Marvin 26.1 7 2026-09-22 +C07155 InChI InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/p+1/t8?,9-/m1/s1 C9H12N 1 Marvin 26.1 7 2026-09-22 +C07155 InChIKey AELCINSCMGFISI-YGPZHTELSA-O Marvin 26.1 7 2026-09-22 +C07156 SMILE Clc1cccc(c1)N1CC[NH+](CCCN2N=C3C=CC=CN3C2=O)CC1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-22 +C07156 InChI InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2/p+1 C19H23ClN5O 1 Marvin 26.1 7 2026-09-22 +C07156 InChIKey PHLBKPHSAVXXEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07159 SMILE CC1=CC(=O)C(CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-22 +C07159 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1 C10H13O3 -1 Marvin 26.1 7 2026-09-22 +C07159 InChIKey UJJNLVMCZZZXFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07160 SMILE CC1=CC(=O)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C1(C)C C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07160 InChI InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17-,19+,23+,24+,25-,29+/m0/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07160 InChIKey QRPFCCJPSQOMPY-WNZSEHGDSA-I Marvin 26.1 7 2026-09-22 +C07163 SMILE CCC(=O)C(CC(C)[NH+](C)C)(c1ccccc1)c1ccccc1 C21H28NO 1 Marvin 26.1 7 2026-09-22 +C07163 InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3/p+1 C21H28NO 1 Marvin 26.1 7 2026-09-22 +C07163 InChIKey USSIQXCVUWKGNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07164 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-22 +C07164 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-22 +C07164 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C07165 SMILE [O-]P([O-])(=O)OCC(Cl)(Cl)Cl C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-22 +C07165 InChI InChI=1S/C2H4Cl3O4P/c3-2(4,5)1-9-10(6,7)8/h1H2,(H2,6,7,8)/p-2 C2H2Cl3O4P -2 Marvin 26.1 7 2026-09-22 +C07165 InChIKey YYQRGCZGSFRBAM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07166 SMILE [NH3+]CCNCCNCC[NH3+] C6H20N4 2 Marvin 26.1 7 2026-09-22 +C07166 InChI InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2 C6H20N4 2 Marvin 26.1 7 2026-09-22 +C07166 InChIKey VILCJCGEZXAXTO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07168 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-22 +C07168 InChI InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C21H25F3N3S 1 Marvin 26.1 7 2026-09-22 +C07168 InChIKey ZEWQUBUPAILYHI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07171 SMILE OC(CC[NH+]1CCCCC1)(C1CCCCC1)c1ccccc1 C20H32NO 1 Marvin 26.1 7 2026-09-22 +C07171 InChI InChI=1S/C20H31NO/c22-20(18-10-4-1-5-11-18,19-12-6-2-7-13-19)14-17-21-15-8-3-9-16-21/h1,4-5,10-11,19,22H,2-3,6-9,12-17H2/p+1 C20H32NO 1 Marvin 26.1 7 2026-09-22 +C07171 InChIKey HWHLPVGTWGOCJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07172 SMILE CC(CN1c2ccccc2Sc2ccccc12)C[NH+](C)C C18H23N2S 1 Marvin 26.1 7 2026-09-22 +C07172 InChI InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3/p+1 C18H23N2S 1 Marvin 26.1 7 2026-09-22 +C07172 InChIKey ZZHLYYDVIOPZBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07174 SMILE O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1 C22H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07174 InChI InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1 C22H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07174 InChIKey CHQOEHPMXSHGCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07175 SMILE C[NH+]1CCC(CN2c3ccccc3Sc3ccccc23)C1 C18H21N2S 1 Marvin 26.1 7 2026-09-22 +C07175 InChI InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3/p+1 C18H21N2S 1 Marvin 26.1 7 2026-09-22 +C07175 InChIKey HTMIBDQKFHUPSX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07177 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-22 +C07177 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-22 +C07177 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-22 +C07178 SMILE COc1cc(cc(OC)c1OC)C(O)=NCc1ccc(OCC[NH+](C)C)cc1 C21H29N2O5 1 Marvin 26.1 7 2026-09-22 +C07178 InChI InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/p+1 C21H29N2O5 1 Marvin 26.1 7 2026-09-22 +C07178 InChIKey FEZBIKUBAYAZIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07180 SMILE C[NH+](C)CCN(Cc1ccccc1)c1ccccn1 C16H22N3 1 Marvin 26.1 7 2026-09-22 +C07180 InChI InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1 C16H22N3 1 Marvin 26.1 7 2026-09-22 +C07180 InChIKey UFLGIAIHIAPJJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07182 SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-22 +C07182 InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-22 +C07182 InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07184 SMILE [Cl-].CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c1NC(=[NH2+])N=C2[O-] C13H21ClN6O4 0 Marvin 26.1 7 2026-09-22 +C07184 InChI InChI=1S/C13H20N6O4.ClH/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20;/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20);1H/t8-;/m0./s1 C13H21ClN6O4 0 Marvin 26.1 7 2026-09-22 +C07184 InChIKey ZCDDBUOENGJMLV-QRPNPIFTSA-N Marvin 26.1 7 2026-09-22 +C07185 SMILE CCCC(CCC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-22 +C07185 InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-22 +C07185 InChIKey NIJJYAXOARWZEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07187 SMILE COc1ccc(cc1)C(C[NH+](C)C)C1(O)CCCCC1 C17H28NO2 1 Marvin 26.1 7 2026-09-22 +C07187 InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3/p+1 C17H28NO2 1 Marvin 26.1 7 2026-09-22 +C07187 InChIKey PNVNVHUZROJLTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07188 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC C27H39N2O4 1 Marvin 26.1 7 2026-09-22 +C07188 InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/p+1 C27H39N2O4 1 Marvin 26.1 7 2026-09-22 +C07188 InChIKey SGTNSNPWRIOYBX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07189 SMILE OCC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C07189 InChI InChI=1S/C8H8O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,9H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C07189 InChIKey ZWVHTXAYIKBMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07190 SMILE Cn1cc[nH+]c1[S-] C4H6N2S 0 Marvin 26.1 7 2026-09-22 +C07190 InChI InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7) C4H6N2S 0 Marvin 26.1 7 2026-09-22 +C07190 InChIKey PMRYVIKBURPHAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07192 SMILE COc1ccc2Sc3ccccc3N(C[C@H](C)C[NH+](C)C)c2c1 C19H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07192 InChI InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/p+1/t14-/m1/s1 C19H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07192 InChIKey VRQVVMDWGGWHTJ-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +C07194 SMILE CC([NH3+])(Cc1ccc(O)c(O)c1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +C07194 InChI InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +C07194 InChIKey CJCSPKMFHVPWAR-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +C07195 SMILE O.Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C10H16N5O5 1 Marvin 26.1 7 2026-09-22 +C07195 InChI InChI=1S/C10H13N5O4.H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13);1H2/p+1/t4-,6-,7+,10-;/m1./s1 C10H16N5O5 1 Marvin 26.1 7 2026-09-22 +C07195 InChIKey ZTHWFVSEMLMLKT-CAMOTBBTSA-O Marvin 26.1 7 2026-09-22 +C07196 SMILE COC(=O)C(C1CCCC[NH2+]1)c1ccccc1 C14H20NO2 1 Marvin 26.1 7 2026-09-22 +C07196 InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/p+1 C14H20NO2 1 Marvin 26.1 7 2026-09-22 +C07196 InChIKey DUGOZIWVEXMGBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07198 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C20H30O2 0 Marvin 26.1 7 2026-09-22 +C07198 InChI InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +C07198 InChIKey GCKMFJBGXUYNAG-HLXURNFRSA-N Marvin 26.1 7 2026-09-22 +C07199 SMILE CC[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3cn(C)c4cccc(C2=C1)c34 C21H26N3O2 -1 Marvin 26.1 7 2026-09-22 +C07199 InChI InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/p-1/t14-,15+,19-/m1/s1 C21H26N3O2 -1 Marvin 26.1 7 2026-09-22 +C07199 InChIKey KPJZHOPZRAFDTN-ZRGWGRIASA-M Marvin 26.1 7 2026-09-22 +C07201 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-22 +C07201 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-22 +C07201 InChIKey JXLYSJRDGCGARV-XQKSVPLYSA-P Marvin 26.1 7 2026-09-22 +C07202 SMILE COCCc1ccc(OCC(O)C[NH2+]C(C)C)cc1 C15H26NO3 1 Marvin 26.1 7 2026-09-22 +C07202 InChI InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/p+1 C15H26NO3 1 Marvin 26.1 7 2026-09-22 +C07202 InChIKey IUBSYMUCCVWXPE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07203 SMILE Cc1ncc(n1CCO)[N+]([O-])=O C6H9N3O3 0 Marvin 26.1 7 2026-09-22 +C07203 InChI InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3 C6H9N3O3 0 Marvin 26.1 7 2026-09-22 +C07203 InChIKey VAOCPAMSLUNLGC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07204 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +C07204 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +C07204 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-22 +C07205 SMILE CC(C)(C(=O)c1cccnc1)c1cccnc1 C14H14N2O 0 Marvin 26.1 7 2026-09-22 +C07205 InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 C14H14N2O 0 Marvin 26.1 7 2026-09-22 +C07205 InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07206 SMILE COc1cc(ccc1Cc1cn(C)c2ccc(cc12)[NH+]=C([O-])OC1CCCC1)C(O)=NS(=O)(=O)c1ccccc1C C31H33N3O6S 0 Marvin 26.1 7 2026-09-22 +C07206 InChI InChI=1S/C31H33N3O6S/c1-20-8-4-7-11-29(20)41(37,38)33-30(35)22-13-12-21(28(17-22)39-3)16-23-19-34(2)27-15-14-24(18-26(23)27)32-31(36)40-25-9-5-6-10-25/h4,7-8,11-15,17-19,25H,5-6,9-10,16H2,1-3H3,(H,32,36)(H,33,35) C31H33N3O6S 0 Marvin 26.1 7 2026-09-22 +C07206 InChIKey YEEZWCHGZNKEEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07207 SMILE OC[C@@H]1CC[C@@H](O1)N1C=CC(=N)N=C1[O-] C9H12N3O3 -1 Marvin 26.1 7 2026-09-22 +C07207 InChI InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/p-1/t6-,8+/m0/s1 C9H12N3O3 -1 Marvin 26.1 7 2026-09-22 +C07207 InChIKey WREGKURFCTUGRC-POYBYMJQSA-M Marvin 26.1 7 2026-09-22 +C07208 SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-22 +C07208 InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-22 +C07208 InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07213 SMILE Cc1ccccc1CO C8H10O 0 Marvin 26.1 7 2026-09-22 +C07213 InChI InChI=1S/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +C07213 InChIKey XPNGNIFUDRPBFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07214 SMILE Cc1ccccc1C=O C8H8O 0 Marvin 26.1 7 2026-09-22 +C07214 InChI InChI=1S/C8H8O/c1-7-4-2-3-5-8(7)6-9/h2-6H,1H3 C8H8O 0 Marvin 26.1 7 2026-09-22 +C07214 InChIKey BTFQKIATRPGRBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07215 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-22 +C07215 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +C07215 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07216 SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C07216 InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +C07216 InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07218 SMILE C[NH+](C)CCc1c[nH]c2ccc(C[C@H]3COC([O-])=N3)cc12 C16H21N3O2 0 Marvin 26.1 7 2026-09-22 +C07218 InChI InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1 C16H21N3O2 0 Marvin 26.1 7 2026-09-22 +C07218 InChIKey ULSDMUVEXKOYBU-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C07219 SMILE CN(C)C(=O)Cc1c(nc2ccc(C)cn12)-c1ccc(C)cc1 C19H21N3O 0 Marvin 26.1 7 2026-09-22 +C07219 InChI InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3 C19H21N3O 0 Marvin 26.1 7 2026-09-22 +C07219 InChIKey ZAFYATHCZYHLPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07220 SMILE CC([NH3+])COc1c(C)cccc1C C11H18NO 1 Marvin 26.1 7 2026-09-22 +C07220 InChI InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/p+1 C11H18NO 1 Marvin 26.1 7 2026-09-22 +C07220 InChIKey VLPIATFUUWWMKC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07221 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-22 +C07221 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-22 +C07221 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-22 +C07222 SMILE COCC(=O)O[C@]1(CC[NH+](C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C C29H39FN3O3 1 Marvin 26.1 7 2026-09-22 +C07222 InChI InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)/p+1/t28-,29-/m0/s1 C29H39FN3O3 1 Marvin 26.1 7 2026-09-22 +C07222 InChIKey HBNPJJILLOYFJU-VMPREFPWSA-O Marvin 26.1 7 2026-09-22 +C07224 SMILE Cc1nc(O)c(cc1-c1ccncc1)C#N C12H9N3O 0 Marvin 26.1 7 2026-09-22 +C07224 InChI InChI=1S/C12H9N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,1H3,(H,15,16) C12H9N3O 0 Marvin 26.1 7 2026-09-22 +C07224 InChIKey PZRHRDRVRGEVNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07225 SMILE CN(C)c1ccc(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C23H26N3O7 -1 Marvin 26.1 7 2026-09-22 +C07225 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-22 +C07225 InChIKey DYKFCLLONBREIL-KVUCHLLUSA-M Marvin 26.1 7 2026-09-22 +C07228 SMILE Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 C28H28NO4S 1 Marvin 26.1 7 2026-09-22 +C07228 InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2/p+1 C28H28NO4S 1 Marvin 26.1 7 2026-09-22 +C07228 InChIKey GZUITABIAKMVPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07230 SMILE CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 C16H24N2O2 0 Marvin 26.1 7 2026-09-22 +C07230 InChI InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3 C16H24N2O2 0 Marvin 26.1 7 2026-09-22 +C07230 InChIKey KLPWJLBORRMFGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07231 SMILE CO[C@]1(N=C([O-])C(C([O-])=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C20H17N6O9S -3 Marvin 26.1 7 2026-09-22 +C07231 InChI InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/p-3/t12?,18-,20+/m1/s1 C20H17N6O9S -3 Marvin 26.1 7 2026-09-22 +C07231 InChIKey JWCSIUVGFCSJCK-CAVRMKNVSA-K Marvin 26.1 7 2026-09-22 +C07235 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-22 +C07235 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-22 +C07235 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-22 +C07236 SMILE CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22N 1 Marvin 26.1 7 2026-09-22 +C07236 InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-22 +C07236 InChIKey UBCHPRBFMUDMNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07239 SMILE C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C07239 InChI InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/p+1/t12-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C07239 InChIKey IOVGROKTTNBUGK-SJCJKPOMSA-O Marvin 26.1 7 2026-09-22 +C07240 SMILE CC(C)[C@H]([NH+]=C([O-])N(C)Cc1csc(n1)C(C)C)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])OCc1cncs1)Cc1ccccc1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-22 +C07240 InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-22 +C07240 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-22 +C07241 SMILE OCc1cc(ccc1O)C(O)C[NH2+]CCCCCCOCCCCc1ccccc1 C25H38NO4 1 Marvin 26.1 7 2026-09-22 +C07241 InChI InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2/p+1 C25H38NO4 1 Marvin 26.1 7 2026-09-22 +C07241 InChIKey GIIZNNXWQWCKIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07245 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-22 +C07245 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-22 +C07245 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +C07246 SMILE C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc12 C17H18Cl2N 1 Marvin 26.1 7 2026-09-22 +C07246 InChI InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/p+1/t12-,17-/m0/s1 C17H18Cl2N 1 Marvin 26.1 7 2026-09-22 +C07246 InChIKey VGKDLMBJGBXTGI-SJCJKPOMSA-O Marvin 26.1 7 2026-09-22 +C07247 SMILE CC(C)CC([NH+](C)C)C1(CCC1)c1ccc(Cl)cc1 C17H27ClN 1 Marvin 26.1 7 2026-09-22 +C07247 InChI InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3/p+1 C17H27ClN 1 Marvin 26.1 7 2026-09-22 +C07247 InChIKey UNAANXDKBXWMLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07250 SMILE CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2O5S -1 Marvin 26.1 7 2026-09-22 +C07250 InChI InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/p-1/t15-,16+,19-/m1/s1 C21H21N2O5S -1 Marvin 26.1 7 2026-09-22 +C07250 InChIKey GPXLMGHLHQJAGZ-JTDSTZFVSA-M Marvin 26.1 7 2026-09-22 +C07251 SMILE O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CCC1)c45 C21H28NO4 1 Marvin 26.1 7 2026-09-22 +C07251 InChI InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/p+1/t15-,16+,19-,20-,21+/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-22 +C07251 InChIKey NETZHAKZCGBWSS-CEDHKZHLSA-O Marvin 26.1 7 2026-09-22 +C07252 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C07252 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C07252 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-22 +C07253 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C07253 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C07253 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-22 +C07254 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-22 +C07254 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +C07254 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-22 +C07255 SMILE CCCc1c2OC(=CC(=O)c2cc2C(=O)C=C(N(CC)c12)C([O-])=O)C([O-])=O C19H15NO7 -2 Marvin 26.1 7 2026-09-22 +C07255 InChI InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)/p-2 C19H15NO7 -2 Marvin 26.1 7 2026-09-22 +C07255 InChIKey RQTOOFIXOKYGAN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07256 SMILE CCC1=NN(CCC[NH+]2CCN(CC2)c2cccc(Cl)c2)C(=O)N1CCOc1ccccc1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-22 +C07256 InChI InChI=1S/C25H32ClN5O2/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22/h3-6,8-11,20H,2,7,12-19H2,1H3/p+1 C25H33ClN5O2 1 Marvin 26.1 7 2026-09-22 +C07256 InChIKey VRBKIVRKKCLPHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07257 SMILE Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C32H45N3O4S 0 Marvin 26.1 7 2026-09-22 +C07257 InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1 C32H45N3O4S 0 Marvin 26.1 7 2026-09-22 +C07257 InChIKey QAGYKUNXZHXKMR-HKWSIXNMSA-N Marvin 26.1 7 2026-09-22 +C07258 SMILE CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C12H19N2O2 1 Marvin 26.1 7 2026-09-22 +C07258 InChI InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-22 +C07258 InChIKey ALWKGYPQUAPLQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07259 SMILE CCCc1nn(C)c2c1N=C(NC2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(C)CC1 C22H30N6O4S 0 Marvin 26.1 7 2026-09-22 +C07259 InChI InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29) C22H30N6O4S 0 Marvin 26.1 7 2026-09-22 +C07259 InChIKey BNRNXUUZRGQAQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07261 SMILE C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C C8H24O2Si3 0 Marvin 26.1 7 2026-09-22 +C07261 InChI InChI=1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 C8H24O2Si3 0 Marvin 26.1 7 2026-09-22 +C07261 InChIKey CXQXSVUQTKDNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07263 SMILE Cc1ccnc2N(C3CC3)c3ncccc3C([O-])=[NH+]c12 C15H14N4O 0 Marvin 26.1 7 2026-09-22 +C07263 InChI InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-22 +C07263 InChIKey NQDJXKOVJZTUJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07264 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCC[NH+](C)Cc1ccccc1 C26H30N3O6 1 Marvin 26.1 7 2026-09-22 +C07264 InChI InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3/p+1 C26H30N3O6 1 Marvin 26.1 7 2026-09-22 +C07264 InChIKey ZBBHBTPTTSWHBA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07266 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC C17H18N2O6 0 Marvin 26.1 7 2026-09-22 +C07266 InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3 C17H18N2O6 0 Marvin 26.1 7 2026-09-22 +C07266 InChIKey HYIMSNHJOBLJNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07267 SMILE COCCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC(C)C C21H26N2O7 0 Marvin 26.1 7 2026-09-22 +C07267 InChI InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3 C21H26N2O7 0 Marvin 26.1 7 2026-09-22 +C07267 InChIKey UIAGMCDKSXEBJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07268 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)[N+]([O-])=O C8H5N4O5 -1 Marvin 26.1 7 2026-09-22 +C07268 InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/p-1/b9-3+ C8H5N4O5 -1 Marvin 26.1 7 2026-09-22 +C07268 InChIKey NXFQHRVNIOXGAQ-YCRREMRBSA-M Marvin 26.1 7 2026-09-22 +C07269 SMILE [FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H2FeN6O 0 Marvin 26.1 7 2026-09-22 +C07269 InChI InChI=1S/5CN.Fe.HNO.H/c5*1-2;;1-2;/h;;;;;;1H; C5H2FeN6O 0 Marvin 26.1 7 2026-09-22 +C07269 InChIKey PEYRVJJXURMMNJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07270 SMILE CN\C(NCCSCc1csc(C[NH+](C)C)n1)=C/[N+]([O-])=O C12H22N5O2S2 1 Marvin 26.1 7 2026-09-22 +C07270 InChI InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/p+1/b11-6+ C12H22N5O2S2 1 Marvin 26.1 7 2026-09-22 +C07270 InChIKey SGXXNSQHWDMGGP-IZZDOVSWSA-O Marvin 26.1 7 2026-09-22 +C07271 SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C07271 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C07271 InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-22 +C07272 SMILE [O-]C1=NC(=O)C=C1 C4H2NO2 -1 Marvin 26.1 7 2026-09-22 +C07272 InChI InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/p-1 C4H2NO2 -1 Marvin 26.1 7 2026-09-22 +C07272 InChIKey PEEHTFAAVSWFBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07273 SMILE [O-]C1=NC(=O)CC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +C07273 InChI InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +C07273 InChIKey KZNICNPSHKQLFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07274 SMILE C[NH2+]CCC=C1c2ccccc2CCc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-22 +C07274 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-22 +C07274 InChIKey PHVGLTMQBUFIQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07275 SMILE [O-]C1=NC(=O)CCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +C07275 InChI InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +C07275 InChIKey KNCYXPMJDCCGSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07276 SMILE CC(=C)[C@@H]1CC[C@](C)(O)[C@@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C07276 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C07276 InChIKey WKZWTZTZWGWEGE-UTLUCORTSA-N Marvin 26.1 7 2026-09-22 +C07277 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C07277 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C07277 InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-22 +C07278 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C07278 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C07278 InChIKey HMQPEDMEOBLSQB-UITYFYQISA-M Marvin 26.1 7 2026-09-22 +C07279 SMILE [NH3+]CC[As](O)([O-])=O C2H8AsNO3 0 Marvin 26.1 7 2026-09-22 +C07279 InChI InChI=1S/C2H8AsNO3/c4-2-1-3(5,6)7/h1-2,4H2,(H2,5,6,7) C2H8AsNO3 0 Marvin 26.1 7 2026-09-22 +C07279 InChIKey BWJNQNUSFBJWOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07280 SMILE [O-]C1=NC(=S)SC1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-22 +C07280 InChI InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)/p-1 C3H2NOS2 -1 Marvin 26.1 7 2026-09-22 +C07280 InChIKey KIWUVOGUEXMXSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07281 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C07282 SMILE [NH3+]CCCC[NH2+]CCCC[C@H](NC([*])=O)C(=O)N[*] C11H24N4O2R2 2 Marvin 26.1 7 2026-09-22 +C07285 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-22 +C07285 InChI InChI=1S/C11H20O10/c12-1-4-6(15)9(8(17)10(18)20-4)21-11-7(16)5(14)3(13)2-19-11/h3-18H,1-2H2/t3-,4+,5-,6-,7+,8+,9-,10?,11+/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-22 +C07285 InChIKey CKIPPJHUIHDREQ-TUJAQXOJSA-N Marvin 26.1 7 2026-09-22 +C07287 SMILE CC(C)=CCCC(C)=O C8H14O 0 Marvin 26.1 7 2026-09-22 +C07287 InChI InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 C8H14O 0 Marvin 26.1 7 2026-09-22 +C07287 InChIKey UHEPJGULSIKKTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07288 SMILE CC(O)CCC=C(C)C C8H16O 0 Marvin 26.1 7 2026-09-22 +C07288 InChI InChI=1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3 C8H16O 0 Marvin 26.1 7 2026-09-22 +C07288 InChIKey OHEFFKYYKJVVOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07289 SMILE CCCCCC#CC\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C07289 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-22 +C07289 InChIKey SAOSKFBYQJLQOS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +C07290 SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-22 +C07290 InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-22 +C07290 InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07294 SMILE C[As](O)([O-])=O CH4AsO3 -1 Marvin 26.1 7 2026-09-22 +C07294 InChI InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)/p-1 CH4AsO3 -1 Marvin 26.1 7 2026-09-22 +C07294 InChIKey QYPPRTNMGCREIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07295 SMILE C[As](O)O CH5AsO2 0 Marvin 26.1 7 2026-09-22 +C07295 InChI InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3 CH5AsO2 0 Marvin 26.1 7 2026-09-22 +C07295 InChIKey OXBIRPQQKCQWGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07296 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C07296 InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C07296 InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-22 +C07297 SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07297 InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C07297 InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-22 +C07301 SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C07301 InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C07301 InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +C07302 SMILE COc1ccc(cc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C07302 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-17(39)16-4-5-19(53-3)18(40)10-16)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,17,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t17?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C07302 InChIKey QSLKARMQBYYEDQ-SOHGBHMBSA-I Marvin 26.1 7 2026-09-22 +C07303 SMILE COc1cc(ccc1O)C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C07303 InChI InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C07303 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-22 +C07304 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +C07304 InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +C07304 InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-22 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InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +C07307 InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-22 +C07308 SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-22 +C07308 InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-22 +C07308 InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07309 SMILE CC(C)[NH2+]CC(O)c1ccc(NS(C)(=O)=O)cc1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-22 +C07309 InChI InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1 C12H21N2O3S 1 Marvin 26.1 7 2026-09-22 +C07309 InChIKey ZBMZVLHSJCTVON-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07310 SMILE CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]33CCC(=O)O3)[C@H]12 C24H32O4S 0 Marvin 26.1 7 2026-09-22 +C07310 InChI InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 C24H32O4S 0 Marvin 26.1 7 2026-09-22 +C07310 InChIKey LXMSZDCAJNLERA-ZHYRCANASA-N Marvin 26.1 7 2026-09-22 +C07311 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5n[nH]cc5C[C@]4(C)[C@H]3CC[C@]12C C21H32N2O 0 Marvin 26.1 7 2026-09-22 +C07311 InChI InChI=1S/C21H32N2O/c1-19-11-13-12-22-23-18(13)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,24H,4-11H2,1-3H3,(H,22,23)/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32N2O 0 Marvin 26.1 7 2026-09-22 +C07311 InChIKey LKAJKIOFIWVMDJ-IYRCEVNGSA-N Marvin 26.1 7 2026-09-22 +C07312 SMILE CC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)N=C1[O-] C10H11N2O4 -1 Marvin 26.1 7 2026-09-22 +C07312 InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H11N2O4 -1 Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11H,(H3,19,20,22,23,24,25)/p-2 C18H12N4O5S -2 Marvin 26.1 7 2026-09-22 +C07316 InChIKey UABZGIZRSKANIE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07317 SMILE O=C1[C-](CCS(=O)c2ccccc2)C(=O)N(N1c1ccccc1)c1ccccc1 C23H19N2O3S -1 Marvin 26.1 7 2026-09-22 +C07317 InChI InChI=1S/C23H19N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15H,16-17H2/q-1 C23H19N2O3S -1 Marvin 26.1 7 2026-09-22 +C07317 InChIKey BYXQDMQAQPVJPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07318 SMILE Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C C11H12N3O3S -1 Marvin 26.1 7 2026-09-22 +C07318 InChI InChI=1S/C11H12N3O3S/c1-7-8(2)13-17-11(7)14-18(15,16)10-5-3-9(12)4-6-10/h3-6H,12H2,1-2H3/q-1 C11H12N3O3S -1 Marvin 26.1 7 2026-09-22 +C07318 InChIKey HUWBYKYDMRKSDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07319 SMILE CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1 C14H22N3O2S 1 Marvin 26.1 7 2026-09-22 +C07319 InChI InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3/p+1 C14H22N3O2S 1 Marvin 26.1 7 2026-09-22 +C07319 InChIKey KQKPFRSPSRPDEB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07320 SMILE CC(C([O-])=O)c1ccc(cc1)C(=O)c1cccs1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +C07320 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +C07320 InChIKey MDKGKXOCJGEUJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07321 SMILE CC1COc2c(N3CC[NH+](C)CC3)c(F)cc3C(=O)C(=CN1c23)C([O-])=O C18H20FN3O4 0 Marvin 26.1 7 2026-09-22 +C07321 InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25) C18H20FN3O4 0 Marvin 26.1 7 2026-09-22 +C07321 InChIKey GSDSWSVVBLHKDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07322 SMILE C[NH+]1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12 C17H21N4S 1 Marvin 26.1 7 2026-09-22 +C07322 InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3/p+1 C17H21N4S 1 Marvin 26.1 7 2026-09-22 +C07322 InChIKey KVWDHTXUZHCGIO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07323 SMILE Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(O)c(c1)C([O-])=O C14H8N2O6 -2 Marvin 26.1 7 2026-09-22 +C07323 InChI InChI=1S/C14H10N2O6/c17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h1-6,17-18H,(H,19,20)(H,21,22)/p-2/b16-15+ C14H8N2O6 -2 Marvin 26.1 7 2026-09-22 +C07323 InChIKey QQBDLJCYGRGAKP-FOCLMDBBSA-L Marvin 26.1 7 2026-09-22 +C07324 SMILE COc1ccc2nc([nH]c2c1)S(=O)Cc1ncc(C)c(OC)c1C C17H19N3O3S 0 Marvin 26.1 7 2026-09-22 +C07324 InChI InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) C17H19N3O3S 0 Marvin 26.1 7 2026-09-22 +C07324 InChIKey SUBDBMMJDZJVOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07325 SMILE 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InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-22 +C07348 InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-22 +C07349 SMILE C[NH2+][C@@H]1CC2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +C07349 InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19?,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +C07349 InChIKey YFYYWLWHOINTHH-GTDVCXGISA-O Marvin 26.1 7 2026-09-22 +C07350 SMILE CC(C)CC(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +C07350 InChI 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SMILE OC1N=C(c2ccccc2)c2cc(Cl)ccc2[NH+]=C1[O-] C15H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07359 InChI InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) C15H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07359 InChIKey ADIMAYPTOBDMTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07360 SMILE CC[NH+](CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1 C22H32NO3 1 Marvin 26.1 7 2026-09-22 +C07360 InChI InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3/p+1 C22H32NO3 1 Marvin 26.1 7 2026-09-22 +C07360 InChIKey XIQVNETUBQGFHX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07361 SMILE [Na+].CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c2ccccc2)C(=O)C1=O C23H24N5NaO7S -2 Marvin 26.1 7 2026-09-22 +C07361 InChI InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-3/t13-,14-,15+,20-;/m1./s1 C23H24N5NaO7S -2 Marvin 26.1 7 2026-09-22 +C07361 InChIKey WCMIIGXFCMNQDS-IDYPWDAWSA-K Marvin 26.1 7 2026-09-22 +C07362 SMILE BrCCC(=O)N1CCN(CC1)C(=O)CCBr C10H16Br2N2O2 0 Marvin 26.1 7 2026-09-22 +C07362 InChI InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2 C10H16Br2N2O2 0 Marvin 26.1 7 2026-09-22 +C07362 InChIKey NJBFOOCLYDNZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07363 SMILE Cc1cc(c(O)c(C)c1CC1=[NH+]CCN1)C(C)(C)C C16H25N2O 1 Marvin 26.1 7 2026-09-22 +C07363 InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)/p+1 C16H25N2O 1 Marvin 26.1 7 2026-09-22 +C07363 InChIKey WYWIFABBXFUGLM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07366 SMILE Clc1ccc2N(CC3CC3)C(=O)CN=C(c3ccccc3)c2c1 C19H17ClN2O 0 Marvin 26.1 7 2026-09-22 +C07366 InChI InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2 C19H17ClN2O 0 Marvin 26.1 7 2026-09-22 +C07366 InChIKey MWQCHHACWWAQLJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07367 SMILE O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +C07367 InChI InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +C07367 InChIKey FSVJFNAIGNNGKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07368 SMILE COc1cc2N=C(NC(=[NH2+])c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 C19H22N5O4 1 Marvin 26.1 7 2026-09-22 +C07368 InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)/p+1 C19H22N5O4 1 Marvin 26.1 7 2026-09-22 +C07368 InChIKey IENZQIKPVFGBNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 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InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)/p-1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-22 +C07371 InChIKey DQMZLTXERSFNPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07372 SMILE CCCN(CCC)S(=O)(=O)c1ccc(cc1)C([O-])=O C13H18NO4S -1 Marvin 26.1 7 2026-09-22 +C07372 InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)/p-1 C13H18NO4S -1 Marvin 26.1 7 2026-09-22 +C07372 InChIKey DBABZHXKTCFAPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07373 SMILE CC(C)(Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C C31H48O2S2 0 Marvin 26.1 7 2026-09-22 +C07373 InChI InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3 C31H48O2S2 0 Marvin 26.1 7 2026-09-22 +C07373 InChIKey FYPMFJGVHOHGLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07375 SMILE CC[NH+](CC)CCOC(=O)c1ccc(N)cc1 C13H21N2O2 1 Marvin 26.1 7 2026-09-22 +C07375 InChI InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3/p+1 C13H21N2O2 1 Marvin 26.1 7 2026-09-22 +C07375 InChIKey MFDFERRIHVXMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07376 SMILE [Cl-].CNNCc1ccc(cc1)C(=O)NC(C)C C12H19ClN3O -1 Marvin 26.1 7 2026-09-22 +C07376 InChI InChI=1S/C12H19N3O.ClH/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3;/h4-7,9,13-14H,8H2,1-3H3,(H,15,16);1H/p-1 C12H19ClN3O -1 Marvin 26.1 7 2026-09-22 +C07376 InChIKey DERJYEZSLHIUKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07378 SMILE OC(CC[NH+]1CCCC1)(C1CCCCC1)c1ccccc1 C19H30NO 1 Marvin 26.1 7 2026-09-22 +C07378 InChI InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2/p+1 C19H30NO 1 Marvin 26.1 7 2026-09-22 +C07378 InChIKey WYDUSKDSKCASEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07379 SMILE C[NH+](C)CCCN1c2ccccc2Sc2ccccc12 C17H21N2S 1 Marvin 26.1 7 2026-09-22 +C07379 InChI InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-22 +C07379 InChIKey ZGUGWUXLJSTTMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07381 SMILE CCC[NH2+]CC(O)COc1ccccc1C(=O)CCc1ccccc1 C21H28NO3 1 Marvin 26.1 7 2026-09-22 +C07381 InChI InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3/p+1 C21H28NO3 1 Marvin 26.1 7 2026-09-22 +C07381 InChIKey JWHAUXFOSRPERK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07383 SMILE CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-22 +C07383 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-22 +C07383 InChIKey KCLANYCVBBTKTO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07384 SMILE [Cl-].CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25ClN2OS 0 Marvin 26.1 7 2026-09-22 +C07384 InChI InChI=1S/C20H24N2OS.ClH/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20;/h6-12,14H,5,13H2,1-4H3;1H C20H25ClN2OS 0 Marvin 26.1 7 2026-09-22 +C07384 InChIKey UGVNGSMLNPWNNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07389 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C34H29N2O6S -1 Marvin 26.1 7 2026-09-22 +C07389 InChI InChI=1S/C23H16O6.C11H14N2S/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2,4-6,9H,3,7-8H2,1H3/p-1/b;6-5+ C34H29N2O6S -1 Marvin 26.1 7 2026-09-22 +C07389 InChIKey AQXXZDYPVDOQEE-MXDQRGINSA-M Marvin 26.1 7 2026-09-22 +C07391 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-22 +C07391 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-22 +C07391 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07393 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)\C(C[C@]4(C)[C@H]3CC[C@]12C)=C/O C21H32O3 0 Marvin 26.1 7 2026-09-22 +C07393 InChI InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C07393 InChIKey ICMWWNHDUZJFDW-DHODBPELSA-N Marvin 26.1 7 2026-09-22 +C07394 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1 C47H51NO14 0 Marvin 26.1 7 2026-09-22 +C07394 InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 C47H51NO14 0 Marvin 26.1 7 2026-09-22 +C07394 InChIKey RCINICONZNJXQF-VAZQATRQSA-N Marvin 26.1 7 2026-09-22 +C07395 SMILE [NH3+]CCC(O)(P(O)([O-])=O)P(O)([O-])=O C3H10NO7P2 -1 Marvin 26.1 7 2026-09-22 +C07395 InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-1 C3H10NO7P2 -1 Marvin 26.1 7 2026-09-22 +C07395 InChIKey WRUUGTRCQOWXEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07397 SMILE OCCOCC[NH+]1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12 C21H26N3O2S 1 Marvin 26.1 7 2026-09-22 +C07397 InChI InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2/p+1 C21H26N3O2S 1 Marvin 26.1 7 2026-09-22 +C07397 InChIKey URKOMYMAXPYINW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07398 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C([O-])=O C25H29N2O5 -1 Marvin 26.1 7 2026-09-22 +C07398 InChI InChI=1S/C25H30N2O5/c1-3-32-25(31)21(14-13-18-9-5-4-6-10-18)26-17(2)23(28)27-16-20-12-8-7-11-19(20)15-22(27)24(29)30/h4-12,17,21-22,26H,3,13-16H2,1-2H3,(H,29,30)/p-1/t17-,21-,22-/m0/s1 C25H29N2O5 -1 Marvin 26.1 7 2026-09-22 +C07398 InChIKey JSDRRTOADPPCHY-HSQYWUDLSA-M Marvin 26.1 7 2026-09-22 +C07400 SMILE CN1C=CC=CC1=CN=O C7H8N2O 0 Marvin 26.1 7 2026-09-22 +C07400 InChI InChI=1S/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3 C7H8N2O 0 Marvin 26.1 7 2026-09-22 +C07400 InChIKey JBKPUQTUERUYQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07401 SMILE CC[NH+](CC)CCNC(=O)c1ccc(N)cc1 C13H22N3O 1 Marvin 26.1 7 2026-09-22 +C07401 InChI InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)/p+1 C13H22N3O 1 Marvin 26.1 7 2026-09-22 +C07401 InChIKey REQCZEXYDRLIBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07402 SMILE CNNCc1ccc(cc1)C(=O)NC(C)C C12H19N3O 0 Marvin 26.1 7 2026-09-22 +C07402 InChI InChI=1S/C12H19N3O/c1-9(2)15-12(16)11-6-4-10(5-7-11)8-14-13-3/h4-7,9,13-14H,8H2,1-3H3,(H,15,16) C12H19N3O 0 Marvin 26.1 7 2026-09-22 +C07402 InChIKey CPTBDICYNRMXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07403 SMILE CN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-22 +C07403 InChI InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3/p+1 C20H25ClN3S 1 Marvin 26.1 7 2026-09-22 +C07403 InChIKey WIKYUJGCLQQFNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07404 SMILE CC(CN1c2ccccc2Sc2ccccc12)[NH+](C)C C17H21N2S 1 Marvin 26.1 7 2026-09-22 +C07404 InChI InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/p+1 C17H21N2S 1 Marvin 26.1 7 2026-09-22 +C07404 InChIKey PWWVAXIEGOYWEE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07405 SMILE CCC(=O)c1ccc2Sc3ccccc3N(CC(C)[NH+](C)C)c2c1 C20H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07405 InChI InChI=1S/C20H24N2OS/c1-5-18(23)15-10-11-20-17(12-15)22(13-14(2)21(3)4)16-8-6-7-9-19(16)24-20/h6-12,14H,5,13H2,1-4H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-22 +C07405 InChIKey UVOIBTBFPOZKGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07406 SMILE CCC(=O)OC(Cc1ccccc1)([C@H](C)C[NH+](C)C)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-22 +C07406 InChI InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3/p+1/t18-,22+/m1/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-22 +C07406 InChIKey XLMALTXPSGQGBX-GCJKJVERSA-O Marvin 26.1 7 2026-09-22 +C07407 SMILE CC(C)[NH2+]CC(O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C07407 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C07407 InChIKey AQHHHDLHHXJYJD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07408 SMILE C[NH2+]CCCC1c2ccccc2C=Cc2ccccc12 C19H22N 1 Marvin 26.1 7 2026-09-22 +C07408 InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3/p+1 C19H22N 1 Marvin 26.1 7 2026-09-22 +C07408 InChIKey BWPIARFWQZKAIA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07409 SMILE CN1CCC[NH+]=C1\C=C\c1cccs1 C11H15N2S 1 Marvin 26.1 7 2026-09-22 +C07409 InChI InChI=1S/C11H14N2S/c1-13-8-3-7-12-11(13)6-5-10-4-2-9-14-10/h2,4-6,9H,3,7-8H2,1H3/p+1/b6-5+ C11H15N2S 1 Marvin 26.1 7 2026-09-22 +C07409 InChIKey YSAUAVHXTIETRK-AATRIKPKSA-O Marvin 26.1 7 2026-09-22 +C07410 SMILE CN(C)C(=O)Oc1ccc[n+](C)c1 C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C07410 InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1 C9H13N2O2 1 Marvin 26.1 7 2026-09-22 +C07410 InChIKey RVOLLAQWKVFTGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07411 SMILE CCC1(C)OC(=O)N(C)C1=O C7H11NO3 0 Marvin 26.1 7 2026-09-22 +C07411 InChI InChI=1S/C7H11NO3/c1-4-7(2)5(9)8(3)6(10)11-7/h4H2,1-3H3 C7H11NO3 0 Marvin 26.1 7 2026-09-22 +C07411 InChIKey VQASKUSHBVDKGU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07412 SMILE CN(C)c1ccc2[n+](C)c(C=Cc3cc(C)n(c3C)-c3ccccc3)ccc2c1 C26H28N3 1 Marvin 26.1 7 2026-09-22 +C07412 InChI InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1 C26H28N3 1 Marvin 26.1 7 2026-09-22 +C07412 InChIKey QMHSXPLYMTVAMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07413 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-22 +C07413 InChI InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-22 +C07413 InChIKey MKPDWECBUAZOHP-AFYJWTTESA-N Marvin 26.1 7 2026-09-22 +C07414 SMILE C[NH+](CC#C)Cc1ccccc1 C11H14N 1 Marvin 26.1 7 2026-09-22 +C07414 InChI InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/p+1 C11H14N 1 Marvin 26.1 7 2026-09-22 +C07414 InChIKey DPWPWRLQFGFJFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07415 SMILE Fc1ccc(cc1)[C@@H]1CC[NH2+]C[C@H]1COc1ccc2OCOc2c1 C19H21FNO3 1 Marvin 26.1 7 2026-09-22 +C07415 InChI InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/p+1/t14-,17-/m0/s1 C19H21FNO3 1 Marvin 26.1 7 2026-09-22 +C07415 InChIKey AHOUBRCZNHFOSL-YOEHRIQHSA-O Marvin 26.1 7 2026-09-22 +C07416 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1ccccc1C1CCCC1 C18H30NO2 1 Marvin 26.1 7 2026-09-22 +C07416 InChI InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/p+1/t15-/m0/s1 C18H30NO2 1 Marvin 26.1 7 2026-09-22 +C07416 InChIKey KQXKVJAGOJTNJS-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C07417 SMILE OCC(CO)CCn1cnc2c1NC(=[NH2+])N=C2[O-] C10H15N5O3 0 Marvin 26.1 7 2026-09-22 +C07417 InChI InChI=1S/C10H15N5O3/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17/h5-6,16-17H,1-4H2,(H3,11,13,14,18) C10H15N5O3 0 Marvin 26.1 7 2026-09-22 +C07417 InChIKey JNTOCHDNEULJHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07418 SMILE CC(C)(S)[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C07418 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +C07418 InChIKey VVNCNSJFMMFHPL-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C07420 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-22 +C07420 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-22 +C07420 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07421 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CC=C(C)C C19H28NO 1 Marvin 26.1 7 2026-09-22 +C07421 InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/p+1/t14-,18+,19+/m0/s1 C19H28NO 1 Marvin 26.1 7 2026-09-22 +C07421 InChIKey VOKSWYLNZZRQPF-GDIGMMSISA-O Marvin 26.1 7 2026-09-22 +C07422 SMILE CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07422 InChI InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07422 InChIKey WEXRUCMBJFQVBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07423 SMILE [Na+].CCCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2NaO3 0 Marvin 26.1 7 2026-09-22 +C07423 InChI InChI=1S/C11H18N2O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;+1/p-1 C11H17N2NaO3 0 Marvin 26.1 7 2026-09-22 +C07423 InChIKey QGMRQYFBGABWDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07424 SMILE CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +C07424 InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +C07424 InChIKey BYPFEZZEUUWMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07425 SMILE CCC[NH+]1C[C@H](CSC)C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C19H27N2S 1 Marvin 26.1 7 2026-09-22 +C07425 InChI InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1 C19H27N2S 1 Marvin 26.1 7 2026-09-22 +C07425 InChIKey YEHCICAEULNIGD-MZMPZRCHSA-O Marvin 26.1 7 2026-09-22 +C07427 SMILE OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-22 +C07427 InChI InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2/p+1 C21H27ClN3OS 1 Marvin 26.1 7 2026-09-22 +C07427 InChIKey RGCVKNLCSQQDEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07428 SMILE [O-]C(=N)N=C([O-])Cc1ccccc1 C9H8N2O2 -2 Marvin 26.1 7 2026-09-22 +C07428 InChI InChI=1S/C9H10N2O2/c10-9(13)11-8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)/p-2 C9H8N2O2 -2 Marvin 26.1 7 2026-09-22 +C07428 InChIKey XPFRXWCVYUEORT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07429 SMILE NC1=C(C=CC(=[NH2+])N1)\N=N\c1ccccc1 C11H12N5 1 Marvin 26.1 7 2026-09-22 +C07429 InChI InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/p+1/b16-15+ C11H12N5 1 Marvin 26.1 7 2026-09-22 +C07429 InChIKey QPFYXYFORQJZEC-FOCLMDBBSA-O Marvin 26.1 7 2026-09-22 +C07430 SMILE NNCCc1ccccc1 C8H12N2 0 Marvin 26.1 7 2026-09-22 +C07430 InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 C8H12N2 0 Marvin 26.1 7 2026-09-22 +C07430 InChIKey RMUCZJUITONUFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07431 SMILE [O-]S([O-])(=O)=O.NNCCc1ccccc1 C8H12N2O4S -2 Marvin 26.1 7 2026-09-22 +C07431 InChI InChI=1S/C8H12N2.H2O4S/c9-10-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5,10H,6-7,9H2;(H2,1,2,3,4)/p-2 C8H12N2O4S -2 Marvin 26.1 7 2026-09-22 +C07431 InChIKey RXBKMJIPNDOHFR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07432 SMILE CC1[NH2+]CCOC1c1ccccc1 C11H16NO 1 Marvin 26.1 7 2026-09-22 +C07432 InChI InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1 C11H16NO 1 Marvin 26.1 7 2026-09-22 +C07432 InChIKey OOBHFESNSZDWIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07433 SMILE [Cl-].CC1[NH2+]CCOC1c1ccccc1 C11H16ClNO 0 Marvin 26.1 7 2026-09-22 +C07433 InChI InChI=1S/C11H15NO.ClH/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3;1H C11H16ClNO 0 Marvin 26.1 7 2026-09-22 +C07433 InChIKey VJNXVAVKCZJOFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07434 SMILE CCC1(C([O-])=NC(=O)[NH+]=C1[O-])c1ccccc1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C07434 InChI InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C07434 InChIKey DDBREPKUVSBGFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07435 SMILE CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23ClNO 1 Marvin 26.1 7 2026-09-22 +C07435 InChI InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/p+1 C18H23ClNO 1 Marvin 26.1 7 2026-09-22 +C07435 InChIKey QZVCTJOXCFMACW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07436 SMILE [Cl-].CC(COc1ccccc1)[NH+](CCCl)Cc1ccccc1 C18H23Cl2NO 0 Marvin 26.1 7 2026-09-22 +C07436 InChI InChI=1S/C18H22ClNO.ClH/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17;/h2-11,16H,12-15H2,1H3;1H C18H23Cl2NO 0 Marvin 26.1 7 2026-09-22 +C07436 InChIKey VBCPVIWPDJVHAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07437 SMILE CN1C(=O)CC(C1=O)c1ccccc1 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C07437 InChI InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C07437 InChIKey WLWFNJKHKGIJNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07438 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-22 +C07438 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-22 +C07438 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07440 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C07440 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C07440 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07441 SMILE C[NH2+]C[C@H](O)c1cccc(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07441 InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07441 InChIKey SONNWYBIRXJNDC-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C07443 SMILE [O-]C1=[NH+]C(C([O-])=N1)(c1ccccc1)c1ccccc1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-22 +C07443 InChI InChI=1S/C15H12N2O2/c18-13-15(17-14(19)16-13,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18,19)/p-1 C15H11N2O2 -1 Marvin 26.1 7 2026-09-22 +C07443 InChIKey CXOFVDLJLONNDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07445 SMILE CC(C)[NH2+]CC(O)COc1cccc2[nH]ccc12 C14H21N2O2 1 Marvin 26.1 7 2026-09-22 +C07445 InChI InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3/p+1 C14H21N2O2 1 Marvin 26.1 7 2026-09-22 +C07445 InChIKey JZQKKSLKJUAGIC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07446 SMILE [O-]C(=O)c1ccncc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +C07446 InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +C07446 InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07447 SMILE CC([O-])=NN C2H5N2O -1 Marvin 26.1 7 2026-09-22 +C07447 InChI InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)/p-1 C2H5N2O -1 Marvin 26.1 7 2026-09-22 +C07447 InChIKey OFLXLNCGODUUOT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07448 SMILE C[NH+]=C([S-])NCCCCc1c[nH+]c[nH]1 C9H17N4S 1 Marvin 26.1 7 2026-09-22 +C07448 InChI InChI=1S/C9H16N4S/c1-10-9(14)12-5-3-2-4-8-6-11-7-13-8/h6-7H,2-5H2,1H3,(H,11,13)(H2,10,12,14)/p+1 C9H17N4S 1 Marvin 26.1 7 2026-09-22 +C07448 InChIKey HXRBAVXGYZUSED-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07449 SMILE C[NH+]=C([S-])NCCSCc1[nH]c[nH+]c1C C9H17N4S2 1 Marvin 26.1 7 2026-09-22 +C07449 InChI InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)/p+1 C9H17N4S2 1 Marvin 26.1 7 2026-09-22 +C07449 InChIKey FPBPLBWLMYGIQR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07450 SMILE C[C@H](c1c[nH+]c[nH]1)c1cccc(C)c1C C13H17N2 1 Marvin 26.1 7 2026-09-22 +C07450 InChI InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/p+1/t11-/m0/s1 C13H17N2 1 Marvin 26.1 7 2026-09-22 +C07450 InChIKey CUHVIMMYOGQXCV-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C07451 SMILE COc1nc(C)nc(Cl)c1NC1=[NH+]CCN1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-22 +C07451 InChI InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)/p+1 C9H13ClN5O 1 Marvin 26.1 7 2026-09-22 +C07451 InChIKey WPNJAUFVNXKLIM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07452 SMILE Clc1ccc2nsnc2c1NC1=[NH+]CCN1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-22 +C07452 InChI InChI=1S/C9H8ClN5S/c10-5-1-2-6-8(15-16-14-6)7(5)13-9-11-3-4-12-9/h1-2H,3-4H2,(H2,11,12,13)/p+1 C9H9ClN5S 1 Marvin 26.1 7 2026-09-22 +C07452 InChIKey XFYDIVBRZNQMJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07453 SMILE C[NH2+]CCc1ccc(O)c(O)c1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07453 InChI InChI=1S/C9H13NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-3,6,10-12H,4-5H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +C07453 InChIKey NGKZFDYBISXGGS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07454 SMILE NC(=[NH2+])NCCc1c[nH+]c[nH]1 C6H13N5 2 Marvin 26.1 7 2026-09-22 +C07454 InChI InChI=1S/C6H11N5/c7-6(8)10-2-1-5-3-9-4-11-5/h3-4H,1-2H2,(H,9,11)(H4,7,8,10)/p+2 C6H13N5 2 Marvin 26.1 7 2026-09-22 +C07454 InChIKey SDMTWUOOTPJPAH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07455 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-22 +C07455 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-22 +C07455 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07456 SMILE [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+]([O-])=O C6H8N2O8 0 Marvin 26.1 7 2026-09-22 +C07456 InChI InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H8N2O8 0 Marvin 26.1 7 2026-09-22 +C07456 InChIKey MOYKHGMNXAOIAT-JGWLITMVSA-N Marvin 26.1 7 2026-09-22 +C07457 SMILE CC(C)CCON=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C07457 InChI InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C07457 InChIKey OWFXIOWLTKNBAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07458 SMILE Nc1ccc(cc1)S(N)(=O)=O C6H8N2O2S 0 Marvin 26.1 7 2026-09-22 +C07458 InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) C6H8N2O2S 0 Marvin 26.1 7 2026-09-22 +C07458 InChIKey FDDDEECHVMSUSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07459 SMILE NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-22 +C07459 InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14) C6H6Cl2N2O4S2 0 Marvin 26.1 7 2026-09-22 +C07459 InChIKey GJQPMPFPNINLKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07460 SMILE Nc1cc(Cl)c(cc1S(N)(=O)=O)S(N)(=O)=O C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07460 InChI InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14) C6H8ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07460 InChIKey IHJCXVZDYSXXFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07461 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07461 InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13) C7H6ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C07461 InChIKey JBMKAUGHUNFTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07463 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-22 +C07463 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-22 +C07463 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07464 SMILE [O-]C1=[NH+]c2ccccc2C(=O)N1CCN1CCC(CC1)C(=O)c1ccc(F)cc1 C22H22FN3O3 0 Marvin 26.1 7 2026-09-22 +C07464 InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) C22H22FN3O3 0 Marvin 26.1 7 2026-09-22 +C07464 InChIKey FPCCSQOGAWCVBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07465 SMILE CC(C)(C)S(=O)(=O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-22 +C07465 InChI InChI=1S/C33H50N4O6S/c1-33(2,3)44(42,43)20-25(16-22-10-6-4-7-11-22)31(40)37-28(18-26-19-34-21-35-26)32(41)36-27(17-23-12-8-5-9-13-23)30(39)29(38)24-14-15-24/h4,6-7,10-11,19,21,23-25,27-30,38-39H,5,8-9,12-18,20H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)/p-2/t25-,27+,28+,29+,30-/m1/s1 C33H48N4O6S -2 Marvin 26.1 7 2026-09-22 +C07465 InChIKey UXIGZRQVLGFTOU-VQXQMPIVSA-L Marvin 26.1 7 2026-09-22 +C07466 SMILE COc1ccc(C[C@H](N=C([O-])CC(C)(C)[NH3+])C([O-])=N[C@@H](Cc2cnc[nH]2)C([O-])=N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-22 +C07466 InChI InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/p-2/t27-,28-,29-,30-,32+/m0/s1 C35H54N6O6 -2 Marvin 26.1 7 2026-09-22 +C07466 InChIKey KQXVERRYBYGQJZ-WRPDIKACSA-L Marvin 26.1 7 2026-09-22 +C07467 SMILE CCCCc1[nH+]cc(\C=C(/Cc2cccs2)C([O-])=O)n1Cc1ccc(cc1)C([O-])=O C23H23N2O4S -1 Marvin 26.1 7 2026-09-22 +C07467 InChI InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/p-1/b18-12+ C23H23N2O4S -1 Marvin 26.1 7 2026-09-22 +C07467 InChIKey OROAFUQRIXKEMV-LDADJPATSA-M Marvin 26.1 7 2026-09-22 +C07468 SMILE CCOc1nc2cccc(C([O-])=O)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C24H18N6O3 -2 Marvin 26.1 7 2026-09-22 +C07468 InChI InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H2,26,27,28,29,31,32)/p-2 C24H20N6O3 0 Marvin 26.1 7 2026-09-22 +C07468 InChIKey BSLSLQSFLOCXQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07469 SMILE CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C25H27N6O -1 Marvin 26.1 7 2026-09-22 +C07469 InChI InChI=1S/C25H27N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3/q-1 C25H27N6O -1 Marvin 26.1 7 2026-09-22 +C07469 InChIKey YZTMOTXOTDTVTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07471 SMILE CC(C[N+](C)(C)C)OC(C)=O C8H18NO2 1 Marvin 26.1 7 2026-09-22 +C07471 InChI InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1 C8H18NO2 1 Marvin 26.1 7 2026-09-22 +C07471 InChIKey NZWOPGCLSHLLPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07473 SMILE C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O C9H20NO2 1 Marvin 26.1 7 2026-09-22 +C07473 InChI InChI=1S/C9H20NO2/c1-7-9(11)5-8(12-7)6-10(2,3)4/h7-9,11H,5-6H2,1-4H3/q+1/t7-,8-,9+/m0/s1 C9H20NO2 1 Marvin 26.1 7 2026-09-22 +C07473 InChIKey UQOFGTXDASPNLL-XHNCKOQMSA-N Marvin 26.1 7 2026-09-22 +C07474 SMILE CC[C@H]1[C@@H](Cc2cncn2C)COC1=O C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07474 InChI InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07474 InChIKey QCHFTSOMWOSFHM-WPRPVWTQSA-N Marvin 26.1 7 2026-09-22 +C07475 SMILE C[NH+]1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c1ccccc1 C22H28NO2 1 Marvin 26.1 7 2026-09-22 +C07475 InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/p+1/t19-,20+,21-/m0/s1 C22H28NO2 1 Marvin 26.1 7 2026-09-22 +C07475 InChIKey MXYUKLILVYORSK-HBMCJLEFSA-O Marvin 26.1 7 2026-09-22 +C07478 SMILE C\C(=C\C=C(\O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C07478 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-3,8H,1H3,(H,9,10)(H,11,12)/p-2/b4-2-,5-3+ C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C07478 InChIKey PQXOJASKFLIATD-VOERYJCWSA-L Marvin 26.1 7 2026-09-22 +C07479 SMILE CC(\C=C/C(=O)C([O-])=O)C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C07479 InChI InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C07479 InChIKey OQBDUIUEEGGDSS-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +C07480 SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C07480 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C07480 InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07481 SMILE CN1c2ncn(C)c2C(=O)N(C)C1=O C8H10N4O2 0 Marvin 26.1 7 2026-09-22 +C07481 InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C8H10N4O2 0 Marvin 26.1 7 2026-09-22 +C07481 InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07482 SMILE CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC([O-])=O)CC1)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-22 +C07482 InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1 C35H35ClNO3S -1 Marvin 26.1 7 2026-09-22 +C07482 InChIKey UCHDWCPVSPXUMX-TZIWLTJVSA-M Marvin 26.1 7 2026-09-22 +C07484 SMILE CCN(C(C)=O)c1cccc(c1)-c1ccnc2c(cnn12)C#N C17H15N5O 0 Marvin 26.1 7 2026-09-22 +C07484 InChI InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3 C17H15N5O 0 Marvin 26.1 7 2026-09-22 +C07484 InChIKey HUNXMJYCHXQEGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07485 SMILE O=C1CCCN1CC#CC[NH+]1CCCC1 C12H19N2O 1 Marvin 26.1 7 2026-09-22 +C07485 InChI InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-22 +C07485 InChIKey RSDOPYMFZBJHRL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07486 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2C(=NC1)c1ccccc1 C15H11ClN2O 0 Marvin 26.1 7 2026-09-22 +C07486 InChI InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19) C15H11ClN2O 0 Marvin 26.1 7 2026-09-22 +C07486 InChIKey AKPLHCDWDRPJGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07487 SMILE [O-]C1=[NH+]c2ccc(cc2C(=NC1)c1ccccc1)[N+]([O-])=O C15H11N3O3 0 Marvin 26.1 7 2026-09-22 +C07487 InChI InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19) C15H11N3O3 0 Marvin 26.1 7 2026-09-22 +C07487 InChIKey KJONHKAYOJNZEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07488 SMILE [I-].C[N+]1(C)CCN(CC1)c1ccccc1 C12H19IN2 0 Marvin 26.1 7 2026-09-22 +C07488 InChI InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1 C12H19IN2 0 Marvin 26.1 7 2026-09-22 +C07488 InChIKey XFZJGFIKQCCLGK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07489 SMILE CCC1(CCC([O-])=NC1=O)c1ccccc1 C13H14NO2 -1 Marvin 26.1 7 2026-09-22 +C07489 InChI InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/p-1 C13H14NO2 -1 Marvin 26.1 7 2026-09-22 +C07489 InChIKey JMBQKKAJIKAWKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07490 SMILE OCC(Cl)(Cl)Cl C2H3Cl3O 0 Marvin 26.1 7 2026-09-22 +C07490 InChI InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 C2H3Cl3O 0 Marvin 26.1 7 2026-09-22 +C07490 InChIKey KPWDGTGXUYRARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07491 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-22 +C07491 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-22 +C07491 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07492 SMILE [O-]C(=[NH2+])N1c2ccccc2CC(=O)c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C07492 InChI InChI=1S/C15H12N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8H,9H2,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C07492 InChIKey CTRLABGOLIVAIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07493 SMILE OC1Cc2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O2 0 Marvin 26.1 7 2026-09-22 +C07493 InChI InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) C15H14N2O2 0 Marvin 26.1 7 2026-09-22 +C07493 InChIKey BMPDWHIDQYTSHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07494 SMILE CC(OP(C)(F)=O)C(C)(C)C C7H16FO2P 0 Marvin 26.1 7 2026-09-22 +C07494 InChI InChI=1S/C7H16FO2P/c1-6(7(2,3)4)10-11(5,8)9/h6H,1-5H3 C7H16FO2P 0 Marvin 26.1 7 2026-09-22 +C07494 InChIKey GRXKLBBBQUKJJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07495 SMILE OC1C(O)c2ccccc2N(C([O-])=[NH2+])c2ccccc12 C15H14N2O3 0 Marvin 26.1 7 2026-09-22 +C07495 InChI InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20) C15H14N2O3 0 Marvin 26.1 7 2026-09-22 +C07495 InChIKey PRGQOPPDPVELEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07496 SMILE [O-]C(=[NH2+])N1c2ccccc2C2OC2c2ccccc12 C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C07496 InChI InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C07496 InChIKey ZRWWEEVEIOGMMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07497 SMILE CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC C10H19O6PS2 0 Marvin 26.1 7 2026-09-22 +C07497 InChI InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3 C10H19O6PS2 0 Marvin 26.1 7 2026-09-22 +C07497 InChIKey JXSJBGJIGXNWCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07498 SMILE CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC C10H19O7PS 0 Marvin 26.1 7 2026-09-22 +C07498 InChI InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3 C10H19O7PS 0 Marvin 26.1 7 2026-09-22 +C07498 InChIKey WSORODGWGUUOBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07499 SMILE CCC(C([O-])=N)(C([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-22 +C07499 InChI InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-22 +C07499 InChIKey JFZHPFOXAAIUMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07500 SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C07500 InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C07500 InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07501 SMILE [O-]C(=N)OCC(COC([O-])=N)c1ccccc1 C11H12N2O4 -2 Marvin 26.1 7 2026-09-22 +C07501 InChI InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O4 -2 Marvin 26.1 7 2026-09-22 +C07501 InChIKey WKGXYQFOCVYPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07502 SMILE CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 C12H21NO8S 0 Marvin 26.1 7 2026-09-22 +C07502 InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1 C12H21NO8S 0 Marvin 26.1 7 2026-09-22 +C07502 InChIKey KJADKKWYZYXHBB-XBWDGYHZSA-N Marvin 26.1 7 2026-09-22 +C07503 SMILE Cc1ccsc1C(=CCC[NH+]1CCC[C@H](C1)C([O-])=O)c1sccc1C C20H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C07503 InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1 C20H25NO2S2 0 Marvin 26.1 7 2026-09-22 +C07503 InChIKey PBJUNZJWGZTSKL-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +C07504 SMILE NS(=O)(=O)Cc1noc2ccccc12 C8H8N2O3S 0 Marvin 26.1 7 2026-09-22 +C07504 InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12) C8H8N2O3S 0 Marvin 26.1 7 2026-09-22 +C07504 InChIKey UBQNRHZMVUUOMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07505 SMILE CCC1(C)CC([O-])=NC1=O C7H10NO2 -1 Marvin 26.1 7 2026-09-22 +C07505 InChI InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)/p-1 C7H10NO2 -1 Marvin 26.1 7 2026-09-22 +C07505 InChIKey HAPOVYFOVVWLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07506 SMILE CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30NO3 1 Marvin 26.1 7 2026-09-22 +C07506 InChI InChI=1S/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1 C23H30NO3 1 Marvin 26.1 7 2026-09-22 +C07506 InChIKey VVWYOYDLCMFIEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07508 SMILE C[NH+]1CCN(CC(=O)N2c3ccccc3C([O-])=[NH+]c3cccnc23)CC1 C19H22N5O2 1 Marvin 26.1 7 2026-09-22 +C07508 InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)/p+1 C19H22N5O2 1 Marvin 26.1 7 2026-09-22 +C07508 InChIKey RMHMFHUVIITRHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07509 SMILE CC(=O)C(\C)=N\O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +C07509 InChI InChI=1S/C4H7NO2/c1-3(5-7)4(2)6/h7H,1-2H3/b5-3+ C4H7NO2 0 Marvin 26.1 7 2026-09-22 +C07509 InChIKey FSEUPUDHEBLWJY-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +C07510 SMILE C[N+](C)(C)CCCCCC[N+](C)(C)C C12H30N2 2 Marvin 26.1 7 2026-09-22 +C07510 InChI InChI=1S/C12H30N2/c1-13(2,3)11-9-7-8-10-12-14(4,5)6/h7-12H2,1-6H3/q+2 C12H30N2 2 Marvin 26.1 7 2026-09-22 +C07510 InChIKey VZJFGSRCJCXDSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07511 SMILE C[NH2+]C1(C)C2CCC(C2)C1(C)C C11H22N 1 Marvin 26.1 7 2026-09-22 +C07511 InChI InChI=1S/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3/p+1 C11H22N 1 Marvin 26.1 7 2026-09-22 +C07511 InChIKey IMYZQPCYWPFTAG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07512 SMILE CC[N+](CC)(CC)CC C8H20N 1 Marvin 26.1 7 2026-09-22 +C07512 InChI InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1 C8H20N 1 Marvin 26.1 7 2026-09-22 +C07512 InChIKey CBXCPBUEXACCNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07513 SMILE COc1ccc(OC)c(c1)C(O)C(C)[NH3+] C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07513 InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C07513 InChIKey WJAJPNHVVFWKKL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07514 SMILE CC([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +C07514 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1 C9H14N 1 Marvin 26.1 7 2026-09-22 +C07514 InChIKey KWTSXDURSIMDCE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07515 SMILE FC(F)(F)C(Cl)Br C2HBrClF3 0 Marvin 26.1 7 2026-09-22 +C07515 InChI InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H C2HBrClF3 0 Marvin 26.1 7 2026-09-22 +C07515 InChIKey BCQZXOMGPXTTIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07516 SMILE FC(F)OC(F)(F)C(F)Cl C3H2ClF5O 0 Marvin 26.1 7 2026-09-22 +C07516 InChI InChI=1S/C3H2ClF5O/c4-1(5)3(8,9)10-2(6)7/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-22 +C07516 InChIKey JPGQOUSTVILISH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07517 SMILE COC(F)(F)C(Cl)Cl C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-22 +C07517 InChI InChI=1S/C3H4Cl2F2O/c1-8-3(6,7)2(4)5/h2H,1H3 C3H4Cl2F2O 0 Marvin 26.1 7 2026-09-22 +C07517 InChIKey RFKMCNOHBTXSMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07518 SMILE FC(F)OC(Cl)C(F)(F)F C3H2ClF5O 0 Marvin 26.1 7 2026-09-22 +C07518 InChI InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2ClF5O 0 Marvin 26.1 7 2026-09-22 +C07518 InChIKey PIWKPBJCKXDKJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07519 SMILE FC(F)OC(F)C(F)(F)F C3H2F6O 0 Marvin 26.1 7 2026-09-22 +C07519 InChI InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H C3H2F6O 0 Marvin 26.1 7 2026-09-22 +C07519 InChIKey DPYMFVXJLLWWEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07520 SMILE FCOC(C(F)(F)F)C(F)(F)F C4H3F7O 0 Marvin 26.1 7 2026-09-22 +C07520 InChI InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2 C4H3F7O 0 Marvin 26.1 7 2026-09-22 +C07520 InChIKey DFEYYRMXOJXZRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07521 SMILE CCCC(C)C1(CC)C([O-])=NC(=S)[NH+]=C1[O-] C11H17N2O2S -1 Marvin 26.1 7 2026-09-22 +C07521 InChI InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O2S -1 Marvin 26.1 7 2026-09-22 +C07521 InChIKey IUJDSEJGGMCXSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07522 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07522 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07522 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +C07523 SMILE CC(C)c1cccc(C(C)C)c1O C12H18O 0 Marvin 26.1 7 2026-09-22 +C07523 InChI InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 C12H18O 0 Marvin 26.1 7 2026-09-22 +C07523 InChIKey OLBCVFGFOZPWHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07524 SMILE Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 C18H13ClFN3 0 Marvin 26.1 7 2026-09-22 +C07524 InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 C18H13ClFN3 0 Marvin 26.1 7 2026-09-22 +C07524 InChIKey DDLIGBOFAVUZHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07525 SMILE C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17ClNO 1 Marvin 26.1 7 2026-09-22 +C07525 InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/p+1 C13H17ClNO 1 Marvin 26.1 7 2026-09-22 +C07525 InChIKey YQEZLKZALYSWHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07526 SMILE CCCCNc1ccc(cc1)C(=O)OCC[NH+](C)C C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C07526 InChI InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3/p+1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C07526 InChIKey GKCBAIGFKIBETG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07527 SMILE CCOC(=O)c1ccc(N)cc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +C07527 InChI InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +C07527 InChIKey BLFLLBZGZJTVJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07528 SMILE C[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C15H23N2O 1 Marvin 26.1 7 2026-09-22 +C07528 InChI InChI=1S/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/p+1 C15H23N2O 1 Marvin 26.1 7 2026-09-22 +C07528 InChIKey INWLQCZOYSRPNW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07529 SMILE CCCC[NH+]1CCCCC1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-22 +C07529 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1 C18H29N2O 1 Marvin 26.1 7 2026-09-22 +C07529 InChIKey LEBVLXFERQHONN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07530 SMILE CCC[NH+](CC)C(CC)C([O-])=[NH+]c1c(C)cccc1C C17H29N2O 1 Marvin 26.1 7 2026-09-22 +C07530 InChI InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/p+1 C17H29N2O 1 Marvin 26.1 7 2026-09-22 +C07530 InChIKey VTUSIVBDOCDNHS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07531 SMILE CCC[NH2+]C(C)C([O-])=[NH+]c1ccccc1C C13H21N2O 1 Marvin 26.1 7 2026-09-22 +C07531 InChI InChI=1S/C13H20N2O/c1-4-9-14-11(3)13(16)15-12-8-6-5-7-10(12)2/h5-8,11,14H,4,9H2,1-3H3,(H,15,16)/p+1 C13H21N2O 1 Marvin 26.1 7 2026-09-22 +C07531 InChIKey MVFGUOIZUNYYSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07532 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C17H27N2O 1 Marvin 26.1 7 2026-09-22 +C07532 InChI InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/p+1/t15-/m0/s1 C17H27N2O 1 Marvin 26.1 7 2026-09-22 +C07532 InChIKey ZKMNUMMKYBVTFN-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C07533 SMILE CC(C)[NH2+]C[C@H](O)COc1ccc(O)cc1 C12H20NO3 1 Marvin 26.1 7 2026-09-22 +C07533 InChI InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/p+1/t11-/m0/s1 C12H20NO3 1 Marvin 26.1 7 2026-09-22 +C07533 InChIKey ADUKCCWBEDSMEB-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C07534 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C C20H24O2 0 Marvin 26.1 7 2026-09-22 +C07534 InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 C20H24O2 0 Marvin 26.1 7 2026-09-22 +C07534 InChIKey BFPYWIDHMRZLRN-SLHNCBLASA-N Marvin 26.1 7 2026-09-22 +C07535 SMILE c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34 C20H12 0 Marvin 26.1 7 2026-09-22 +C07535 InChI InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H C20H12 0 Marvin 26.1 7 2026-09-22 +C07535 InChIKey FMMWHPNWAFZXNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07536 SMILE CCC1(CCC(C)C)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07536 InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07536 InChIKey VIROVYVQCGLCII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07537 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C07537 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C07537 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-22 +C07538 SMILE CC(Cc1ccccc1)[NH+](C)Cc1ccccc1 C17H22N 1 Marvin 26.1 7 2026-09-22 +C07538 InChI InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22N 1 Marvin 26.1 7 2026-09-22 +C07538 InChIKey YXKTVDFXDRQTKV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07539 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-22 +C07539 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-22 +C07539 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07540 SMILE C[NH+]1CCC[C@H]2[C@H]1Cc1c[nH]c3cccc2c13 C15H19N2 1 Marvin 26.1 7 2026-09-22 +C07540 InChI InChI=1S/C15H18N2/c1-17-7-3-5-11-12-4-2-6-13-15(12)10(9-16-13)8-14(11)17/h2,4,6,9,11,14,16H,3,5,7-8H2,1H3/p+1/t11-,14-/m1/s1 C15H19N2 1 Marvin 26.1 7 2026-09-22 +C07540 InChIKey NNDATQSUZGLGQT-BXUZGUMPSA-O Marvin 26.1 7 2026-09-22 +C07541 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07541 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +C07541 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-22 +C07542 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-22 +C07542 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-22 +C07542 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-22 +C07543 SMILE C[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C19H22N3O2 -1 Marvin 26.1 7 2026-09-22 +C07543 InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-22 +C07543 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-22 +C07544 SMILE CN1C[C@@H](C=C2C1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)C3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-22 +C07544 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25?,26+,27?,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-22 +C07544 InChIKey XCGSFFUVFURLIX-VGKMIKAESA-M Marvin 26.1 7 2026-09-22 +C07545 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C32H40N5O5 -1 Marvin 26.1 7 2026-09-22 +C07545 InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/p-1/t20-,24-,25+,26+,31-,32+/m1/s1 C32H40N5O5 -1 Marvin 26.1 7 2026-09-22 +C07545 InChIKey YDOTUXAWKBPQJW-NSLWYYNWSA-M Marvin 26.1 7 2026-09-22 +C07546 SMILE C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C C14H30N2O4 2 Marvin 26.1 7 2026-09-22 +C07546 InChI InChI=1S/C14H30N2O4/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6/h7-12H2,1-6H3/q+2 C14H30N2O4 2 Marvin 26.1 7 2026-09-22 +C07546 InChIKey AXOIZCJOOAYSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07547 SMILE COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c23)cc7)[NH+](C)CCc6cc5OC)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C07547 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29+/m0/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C07547 InChIKey JFJZZMVDLULRGK-URLMMPGGSA-P Marvin 26.1 7 2026-09-22 +C07548 SMILE COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC C53H72N2O12 2 Marvin 26.1 7 2026-09-22 +C07548 InChI InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2 C53H72N2O12 2 Marvin 26.1 7 2026-09-22 +C07548 InChIKey YXSLJKQTIDHPOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07549 SMILE COc1cc(CC2c3c(CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc4cc(OC)c(OC)c(OC)c4C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC C56H78N2O16 2 Marvin 26.1 7 2026-09-22 +C07549 InChI InChI=1S/C56H78N2O16/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6/h29-34,39-40H,15-28H2,1-14H3/q+2 C56H78N2O16 2 Marvin 26.1 7 2026-09-22 +C07549 InChIKey GBLRQXKSCRCLBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07550 SMILE COc1cc2CC[N+](C)(CCCOC(=O)CC\C=C\CCC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4[C@H]3Cc3cc(OC)c(OC)c(OC)c3)[C@H](Cc3cc(OC)c(OC)c(OC)c3)c2cc1OC C58H80N2O14 2 Marvin 26.1 7 2026-09-22 +C07550 InChI InChI=1S/C58H80N2O14/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10/h13-14,31-38,45-46H,15-30H2,1-12H3/q+2/b14-13+/t45-,46-,59?,60?/m1/s1 C58H80N2O14 2 Marvin 26.1 7 2026-09-22 +C07550 InChIKey ILVYCEVXHALBSC-OTBYEXOQSA-N Marvin 26.1 7 2026-09-22 +C07551 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]1(C)CCCCC1)[N+]1(C)CCCCC1 C35H60N2O4 2 Marvin 26.1 7 2026-09-22 +C07551 InChI InChI=1S/C35H60N2O4/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36/h26-33H,7-23H2,1-6H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H60N2O4 2 Marvin 26.1 7 2026-09-22 +C07551 InChIKey GVEAYVLWDAFXET-XGHATYIMSA-N Marvin 26.1 7 2026-09-22 +C07552 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-22 +C07552 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10-,11-/m0/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-22 +C07552 InChIKey QBYJBZPUGVGKQQ-VFBQXPTHSA-N Marvin 26.1 7 2026-09-22 +C07553 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCCCC1)[N+]1(C)CCCCC1 C34H58N2O4 2 Marvin 26.1 7 2026-09-22 +C07553 InChI InChI=1S/C34H57N2O4/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36/h25-32H,6-22H2,1-5H3/q+1/p+1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-/m0/s1 C34H58N2O4 2 Marvin 26.1 7 2026-09-22 +C07553 InChIKey BGSZAXLLHYERSY-XQIGCQGXSA-O Marvin 26.1 7 2026-09-22 +C07554 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1 C35H62N4O4 2 Marvin 26.1 7 2026-09-22 +C07554 InChI InChI=1S/C35H62N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h26-33H,9-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1 C35H62N4O4 2 Marvin 26.1 7 2026-09-22 +C07554 InChIKey OWWLUIWOFHMHOQ-XGHATYIMSA-N Marvin 26.1 7 2026-09-22 +C07555 SMILE COc1ccc(cc1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-22 +C07555 InChI InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3 C7H7NO3 0 Marvin 26.1 7 2026-09-22 +C07555 InChIKey BNUHAJGCKIQFGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07556 SMILE CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[NH+]1CCOCC1)[N+]1(CC=C)CCCC1 C32H54N2O4 2 Marvin 26.1 7 2026-09-22 +C07556 InChI InChI=1S/C32H53N2O4/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(36)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)38-22(2)35/h5,23-30,36H,1,6-21H2,2-4H3/q+1/p+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1 C32H54N2O4 2 Marvin 26.1 7 2026-09-22 +C07556 InChIKey YXRDKMPIGHSVRX-OOJCLDBCSA-O Marvin 26.1 7 2026-09-22 +C07557 SMILE Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C07557 InChI InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C07557 InChIKey HGUFODBRKLSHSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07558 SMILE CCCC(C)C1(CCSC)C([O-])=NC(=S)[NH+]=C1[O-] C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-22 +C07558 InChI InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)/p-1 C12H19N2O2S2 -1 Marvin 26.1 7 2026-09-22 +C07558 InChIKey KEMCRVSPPRNENL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07559 SMILE CC(C)([NH3+])Cc1ccc(Cl)cc1 C10H15ClN 1 Marvin 26.1 7 2026-09-22 +C07559 InChI InChI=1S/C10H14ClN/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6H,7,12H2,1-2H3/p+1 C10H15ClN 1 Marvin 26.1 7 2026-09-22 +C07559 InChIKey ZCKAMNXUHHNZLN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07560 SMILE CC1=Nc2ccccc2C(=O)N1c1ccccc1C C16H14N2O 0 Marvin 26.1 7 2026-09-22 +C07560 InChI InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3 C16H14N2O 0 Marvin 26.1 7 2026-09-22 +C07560 InChIKey JEYCTXHKTXCGPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07561 SMILE ClC(Cl)(Cl)Cl CCl4 0 Marvin 26.1 7 2026-09-22 +C07561 InChI InChI=1S/CCl4/c2-1(3,4)5 CCl4 0 Marvin 26.1 7 2026-09-22 +C07561 InChIKey VZGDMQKNWNREIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07564 SMILE CCC[NH+](CCC)CCc1cccc2[NH+]=C([O-])Cc12 C16H25N2O 1 Marvin 26.1 7 2026-09-22 +C07564 InChI InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)/p+1 C16H25N2O 1 Marvin 26.1 7 2026-09-22 +C07564 InChIKey UHSKFQJFRQCDBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07565 SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +C07565 InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-22 +C07565 InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07566 SMILE Oc1nc2ccccc2n1C1CC[NH+](CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-22 +C07566 InChI InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)/p+1 C28H30F2N3O 1 Marvin 26.1 7 2026-09-22 +C07566 InChIKey YVUQSNJEYSNKRX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07567 SMILE [O-]C1=[NH+]CCN1CC[NH+]1CCC(CC1)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-22 +C07567 InChI InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)/p+1 C24H27ClFN4O 1 Marvin 26.1 7 2026-09-22 +C07567 InChIKey GZKLJWGUPQBVJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07568 SMILE [O-]C1=[NH+]c2cc(Cl)c(CC[NH+]3CCN(CC3)c3nsc4ccccc34)cc2C1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-22 +C07568 InChI InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27)/p+1 C21H22ClN4OS 1 Marvin 26.1 7 2026-09-22 +C07568 InChIKey MVWVFYHBGMAFLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07569 SMILE CCCc1cc(O)[nH+]c([S-])[nH+]1 C7H11N2OS 1 Marvin 26.1 7 2026-09-22 +C07569 InChI InChI=1S/C7H10N2OS/c1-2-3-5-4-6(10)9-7(11)8-5/h4H,2-3H2,1H3,(H2,8,9,10,11)/p+1 C7H11N2OS 1 Marvin 26.1 7 2026-09-22 +C07569 InChIKey KNAHARQHSZJURB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07570 SMILE CN1CCN2C(C1)c1ccccc1Cc1cccnc21 C17H19N3 0 Marvin 26.1 7 2026-09-22 +C07570 InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C17H19N3 0 Marvin 26.1 7 2026-09-22 +C07570 InChIKey RONZAEMNMFQXRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07571 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-22 +C07571 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-22 +C07571 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-22 +C07572 SMILE C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H22FN2O 1 Marvin 26.1 7 2026-09-22 +C07572 InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1 C20H22FN2O 1 Marvin 26.1 7 2026-09-22 +C07572 InChIKey WSEQXVZVJXJVFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07573 SMILE Nc1ccc(\N=N\c2ccc(cc2)S(N)(=O)=O)c(N)c1 C12H13N5O2S 0 Marvin 26.1 7 2026-09-22 +C07573 InChI InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19)/b17-16+ C12H13N5O2S 0 Marvin 26.1 7 2026-09-22 +C07573 InChIKey ABBQGOCHXSPKHJ-WUKNDPDISA-N Marvin 26.1 7 2026-09-22 +C07574 SMILE [Na+].[Na+].[Na+].[O-]C(=O)C1=NN(C(=O)C1\N=N\c1ccc(cc1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-22 +C07574 InChI InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-17+;;; C16H9N4Na3O9S2 0 Marvin 26.1 7 2026-09-22 +C07574 InChIKey UJMBCXLDXJUMFB-GLCFPVLVSA-K Marvin 26.1 7 2026-09-22 +C07575 SMILE C1CC[NH+](CC1)C1(CCCCC1)c1ccccc1 C17H26N 1 Marvin 26.1 7 2026-09-22 +C07575 InChI InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1 C17H26N 1 Marvin 26.1 7 2026-09-22 +C07575 InChIKey JTJMJGYZQZDUJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +C07576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +C07576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07577 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-22 +C07577 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-22 +C07577 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07578 SMILE CCCCCc1cc(O)c(C2C=C(C)CC[C@H]2C(C)=C)c(O)c1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C07578 InChI InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18?/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C07578 InChIKey QHMBSVQNZZTUGM-ZENAZSQFSA-N Marvin 26.1 7 2026-09-22 +C07580 SMILE CCCCCc1cc(O)c-2c(OC(C)(C)c3ccc(C)cc-23)c1 C21H26O2 0 Marvin 26.1 7 2026-09-22 +C07580 InChI InChI=1S/C21H26O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h9-13,22H,5-8H2,1-4H3 C21H26O2 0 Marvin 26.1 7 2026-09-22 +C07580 InChIKey VBGLYOIFKLUMQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07581 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-22 +C07581 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-22 +C07581 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07582 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-22 +C07582 InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-22 +C07582 InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07584 SMILE O=C1[C-](C(=O)c2ccccc12)c1ccccc1 C15H9O2 -1 Marvin 26.1 7 2026-09-22 +C07584 InChI InChI=1S/C15H9O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H/q-1 C15H9O2 -1 Marvin 26.1 7 2026-09-22 +C07584 InChIKey UQHSNYDGEQJACR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07585 SMILE CC([O-])=NNC(=O)c1ccncc1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-22 +C07585 InChI InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)/p-1 C8H8N3O2 -1 Marvin 26.1 7 2026-09-22 +C07585 InChIKey CVBGNAKQQUWBQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07586 SMILE CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c1ccc(Cl)cc1 C20H21ClO4 0 Marvin 26.1 7 2026-09-22 +C07586 InChI InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 C20H21ClO4 0 Marvin 26.1 7 2026-09-22 +C07586 InChIKey YMTINGFKWWXKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07587 SMILE [Na+].Oc1ccccc1C([O-])=O C7H5NaO3 0 Marvin 26.1 7 2026-09-22 +C07587 InChI InChI=1S/C7H6O3.Na/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,8H,(H,9,10);/q;+1/p-1 C7H5NaO3 0 Marvin 26.1 7 2026-09-22 +C07587 InChIKey ABBQHOQBGMUPJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07588 SMILE OC(=NCC([O-])=O)c1ccccc1O C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +C07588 InChI InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +C07588 InChIKey ONJSZLXSECQROL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07589 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-22 +C07589 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-22 +C07589 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07590 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 C17H14O4S 0 Marvin 26.1 7 2026-09-22 +C07590 InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C17H14O4S 0 Marvin 26.1 7 2026-09-22 +C07590 InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07591 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-22 +C07591 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-22 +C07591 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07592 SMILE COc1cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C22H24NO6 -1 Marvin 26.1 7 2026-09-22 +C07592 InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/p-1/t16-/m0/s1 C22H24NO6 -1 Marvin 26.1 7 2026-09-22 +C07592 InChIKey IAKHMKGGTNLKSZ-INIZCTEOSA-M Marvin 26.1 7 2026-09-22 +C07593 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-22 +C07593 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 2026-09-22 +C07593 InChIKey JUVIOZPCNVVQFO-HBGVWJBISA-N Marvin 26.1 7 2026-09-22 +C07594 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C21H28O3 0 Marvin 26.1 7 2026-09-22 +C07594 InChI InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-22 +C07594 InChIKey ROVGZAWFACYCSP-VUMXUWRFSA-N Marvin 26.1 7 2026-09-22 +C07596 SMILE [I-].[I-].ONC=C1C=C(C=[N+]=O)C=CN1COC[n+]1ccc(cc1)C([O-])=N C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-22 +C07596 InChI InChI=1S/C15H15N5O4.2HI/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23;;/h1-9H,10-11H2,(H2-,16,21,22,23);2*1H/p-1 C15H16I2N5O4 -1 Marvin 26.1 7 2026-09-22 +C07596 InChIKey ABYVDBPOASKQRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07597 SMILE [Fe+3].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 2 Marvin 26.1 7 2026-09-22 +C07597 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+3/p-1 C25H47FeN6O8 2 Marvin 26.1 7 2026-09-22 +C07597 InChIKey BLMKUGGNEDBRRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07598 SMILE [O-]C(=O)[C@@H](S)[C@@H](S)C([O-])=O C4H4O4S2 -2 Marvin 26.1 7 2026-09-22 +C07598 InChI InChI=1S/C4H6O4S2/c5-3(6)1(9)2(10)4(7)8/h1-2,9-10H,(H,5,6)(H,7,8)/p-2/t1-,2+ C4H4O4S2 -2 Marvin 26.1 7 2026-09-22 +C07598 InChIKey ACTRVOBWPAIOHC-XIXRPRMCSA-L Marvin 26.1 7 2026-09-22 +C07599 SMILE [O-]C1=NC(=O)N=C2NNC=C12 C5H3N4O2 -1 Marvin 26.1 7 2026-09-22 +C07599 InChI InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/p-1 C5H3N4O2 -1 Marvin 26.1 7 2026-09-22 +C07599 InChIKey HXNFUBHNUDHIGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07600 SMILE C=CCSS(=O)CC=C C6H10OS2 0 Marvin 26.1 7 2026-09-22 +C07600 InChI InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2 C6H10OS2 0 Marvin 26.1 7 2026-09-22 +C07600 InChIKey JDLKFOPOAOFWQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07601 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O C20H24O9 0 Marvin 26.1 7 2026-09-22 +C07601 InChI InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9-,10+,11-,15+,17?,18?,19-,20-/m1/s1 C20H24O9 0 Marvin 26.1 7 2026-09-22 +C07601 InChIKey FPUXKXIZEIDQKW-VTPWKYHPSA-N Marvin 26.1 7 2026-09-22 +C07602 SMILE C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C33[C@H](O)C(=O)O[C@H]3O[C@@]4(C(=O)O5)[C@@]12O C20H24O10 0 Marvin 26.1 7 2026-09-22 +C07602 InChI InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11+,15+,17?,18?,19-,20-/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-22 +C07602 InChIKey SQOJOAFXDQDRGF-DWAMOYEXSA-N Marvin 26.1 7 2026-09-22 +C07603 SMILE C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O C20H24O11 0 Marvin 26.1 7 2026-09-22 +C07603 InChI InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9-,10-,11+,15+,17?,18?,19-,20-/m1/s1 C20H24O11 0 Marvin 26.1 7 2026-09-22 +C07603 InChIKey AMOGMTLMADGEOQ-QPUHKMFJSA-N Marvin 26.1 7 2026-09-22 +C07604 SMILE C[C@@H]1C(=O)O[C@H]2CC34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)C43[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O C20H24O10 0 Marvin 26.1 7 2026-09-22 +C07604 InChI InChI=1S/C20H24O10/c1-6-12(23)27-7-5-17-11-8(21)9(16(2,3)4)18(17)10(22)13(24)29-15(18)30-20(17,14(25)28-11)19(6,7)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-,15+,17?,18?,19-,20-/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-22 +C07604 InChIKey LMEHVEUFNRJAAV-BLQYPMKASA-N Marvin 26.1 7 2026-09-22 +C07605 SMILE CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@@H](O)C123 C15H18O8 0 Marvin 26.1 7 2026-09-22 +C07605 InChI InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15?/m0/s1 C15H18O8 0 Marvin 26.1 7 2026-09-22 +C07605 InChIKey MOLPUWBMSBJXER-NLKXMEJXSA-N Marvin 26.1 7 2026-09-22 +C07606 SMILE Cc1cc(O)c2C(=O)c3c(O)cc([O-])c4c5c([O-])cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 C30H14O8 -2 Marvin 26.1 7 2026-09-22 +C07606 InChI InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3/p-2 C30H14O8 -2 Marvin 26.1 7 2026-09-22 +C07606 InChIKey BTXNYTINYBABQR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07607 SMILE CC(C)CC(N=C([O-])CN=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1)C([O-])=NC(CCCNC(N)=[NH2+])C(=O)N1CCCC1C([O-])=NCC([O-])=N C55H67N17O13 -8 Marvin 26.1 7 2026-09-22 +C07607 InChI InChI=1S/C55H75N17O13/c1-29(2)19-38(49(80)67-37(9-5-17-60-55(57)58)54(85)72-18-6-10-43(72)53(84)62-25-44(56)75)66-46(77)26-63-47(78)39(20-30-11-13-33(74)14-12-30)68-52(83)42(27-73)71-50(81)40(21-31-23-61-35-8-4-3-7-34(31)35)69-51(82)41(22-32-24-59-28-64-32)70-48(79)36-15-16-45(76)65-36/h3-4,7-8,11-14,23-24,28-29,36-43,61,73-74H,5-6,9-10,15-22,25-27H2,1-2H3,(H2,56,75)(H,59,64)(H,62,84)(H,63,78)(H,65,76)(H,66,77)(H,67,80)(H,68,83)(H,69,82)(H,70,79)(H,71,81)(H4,57,58,60)/p-8 C55H67N17O13 -8 Marvin 26.1 7 2026-09-22 +C07607 InChIKey XLXSAKCOAKORKW-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C07608 SMILE CC(C)C(=O)[C@@]12C([O-])=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O C35H51O4 -1 Marvin 26.1 7 2026-09-22 +C07608 InChI InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/p-1/t27-,33+,34+,35-/m0/s1 C35H51O4 -1 Marvin 26.1 7 2026-09-22 +C07608 InChIKey IWBJJCOKGLUQIZ-HQKKAZOISA-M Marvin 26.1 7 2026-09-22 +C07609 SMILE C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C07609 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C07609 InChIKey KTEXNACQROZXEV-SLXBATTESA-N Marvin 26.1 7 2026-09-22 +C07610 SMILE COc1cc(ccc1O)C1Oc2cc(ccc2OC1CO)C1Oc2cc(O)cc(O)c2C(=O)C1O C25H22O10 0 Marvin 26.1 7 2026-09-22 +C07610 InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 C25H22O10 0 Marvin 26.1 7 2026-09-22 +C07610 InChIKey SEBFKMXJBCUCAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07611 SMILE COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1 C14H16O3 0 Marvin 26.1 7 2026-09-22 +C07611 InChI InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+ C14H16O3 0 Marvin 26.1 7 2026-09-22 +C07611 InChIKey OMNGEVNATYFZGG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +C07612 SMILE CCN=C([O-])C1CCCN1C(=O)C(CCCNC(N)=[NH2+])N=C([O-])C(CC(C)C)N=C([O-])C(CC(C)C)N=C([O-])C(Cc1ccc(O)cc1)N=C([O-])C(CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])C(Cc1c[nH+]c[nH]1)N=C([O-])C1CCC([O-])=N1 C59H77N16O12 -7 Marvin 26.1 7 2026-09-22 +C07612 InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/p-7 C59H77N16O12 -7 Marvin 26.1 7 2026-09-22 +C07612 InChIKey GFIJNRVAKGFPGQ-UHFFFAOYSA-G Marvin 26.1 7 2026-09-22 +C07613 SMILE 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SMILE CCC(c1ccc2cc(OC)ccc2c1)C(C)(C)C([O-])=O C18H21O3 -1 Marvin 26.1 7 2026-09-22 +C07621 InChI InChI=1S/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15(21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)/p-1 C18H21O3 -1 Marvin 26.1 7 2026-09-22 +C07621 InChIKey KHLJKRBMZVNZOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07622 SMILE C[C@@H](c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F C16H14F3N5O 0 Marvin 26.1 7 2026-09-22 +C07622 InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1 C16H14F3N5O 0 Marvin 26.1 7 2026-09-22 +C07622 InChIKey BCEHBSKCWLPMDN-MGPLVRAMSA-N Marvin 26.1 7 2026-09-22 +C07624 SMILE OC[C@H]1C[C@H](C=C1)N1C=NC2=C(NC3CC3)NC(=[NH2+])N=C12 C14H19N6O 1 Marvin 26.1 7 2026-09-22 +C07624 InChI InChI=1S/C14H18N6O/c15-14-18-12(17-9-2-3-9)11-13(19-14)20(7-16-11)10-4-1-8(5-10)6-21/h1,4,7-10,21H,2-3,5-6H2,(H3,15,17,18,19)/p+1/t8-,10+/m1/s1 C14H19N6O 1 Marvin 26.1 7 2026-09-22 +C07624 InChIKey MCGSCOLBFJQGHM-SCZZXKLOSA-O Marvin 26.1 7 2026-09-22 +C07625 SMILE CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3 2 Marvin 26.1 7 2026-09-22 +C07625 InChI InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/p+2 C18H28ClN3 2 Marvin 26.1 7 2026-09-22 +C07625 InChIKey WHTVZRBIWZFKQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07626 SMILE CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O C20H23ClN3O 1 Marvin 26.1 7 2026-09-22 +C07626 InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1 C20H23ClN3O 1 Marvin 26.1 7 2026-09-22 +C07626 InChIKey OVCDSSHSILBFBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07627 SMILE COc1cc(NC(C)CCC[NH3+])c2ncccc2c1 C15H22N3O 1 Marvin 26.1 7 2026-09-22 +C07627 InChI InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/p+1 C15H22N3O 1 Marvin 26.1 7 2026-09-22 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InChI=1S/2C6H12O7.3Na.12H2O.2Sb.9H/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*2-5,7-11H,1H2,(H,12,13);;;;12*1H2;;;;;;;;;;;/q;;;;;;;;;;;;;;;;;2*+2;;;;;;;;;/p-2/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;;;;;;;;;;/m11........................../s1 C12H55Na3O26Sb2 2 Marvin 26.1 7 2026-09-22 +C07638 InChIKey JVRBMNRZTWRXEP-DAYBSGRSSA-L Marvin 26.1 7 2026-09-22 +C07639 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +C07639 InChI InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +C07639 InChIKey HZCBWYNLGPIQRK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C07640 SMILE CC1CCC(CC1)N=C([O-])N(CCCl)N=O C10H17ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C07640 InChI InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)/p-1 C10H17ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C07640 InChIKey FVLVBPDQNARYJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07641 SMILE S=P(N1CC1)(N1CC1)N1CC1 C6H12N3PS 0 Marvin 26.1 7 2026-09-22 +C07641 InChI InChI=1S/C6H12N3PS/c11-10(7-1-2-7,8-3-4-8)9-5-6-9/h1-6H2 C6H12N3PS 0 Marvin 26.1 7 2026-09-22 +C07641 InChIKey FOCVUCIESVLUNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07642 SMILE C1CN1c1nc(nc(n1)N1CC1)N1CC1 C9H12N6 0 Marvin 26.1 7 2026-09-22 +C07642 InChI InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2 C9H12N6 0 Marvin 26.1 7 2026-09-22 +C07642 InChIKey IUCJMVBFZDHPDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07643 SMILE OC1CCOP(=O)(N1)N(CCCl)CCCl C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C07643 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C07643 InChIKey RANONBLIHMVXAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07644 SMILE [O-]C1=NP(=O)(OCC1)N(CCCl)CCCl C7H12Cl2N2O3P -1 Marvin 26.1 7 2026-09-22 +C07644 InChI InChI=1S/C7H13Cl2N2O3P/c8-2-4-11(5-3-9)15(13)10-7(12)1-6-14-15/h1-6H2,(H,10,12,13)/p-1 C7H12Cl2N2O3P -1 Marvin 26.1 7 2026-09-22 +C07644 InChIKey VBMZHOCORXMDJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07645 SMILE NP(=O)(OCCC=O)N(CCCl)CCCl C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C07645 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h6H,1-5,7H2,(H2,10,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C07645 InChIKey QMGUSPDJTPDFSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07646 SMILE NP(=O)(OCCC([O-])=O)N(CCCl)CCCl C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-22 +C07646 InChI InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(10,14)15-6-1-7(12)13/h1-6H2,(H2,10,14)(H,12,13)/p-1 C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-22 +C07646 InChIKey QLAKAJLYYGOZQL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07647 SMILE NP([O-])(=O)N(CCCl)CCCl C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-22 +C07647 InChI InChI=1S/C4H11Cl2N2O2P/c5-1-3-8(4-2-6)11(7,9)10/h1-4H2,(H3,7,9,10)/p-1 C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-22 +C07647 InChIKey RJXQSIKBGKVNRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07648 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +C07648 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +C07648 InChIKey DQYLUXSLBKMGQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07649 SMILE Oc1ncc(F)c(O)n1 C4H3FN2O2 0 Marvin 26.1 7 2026-09-22 +C07649 InChI InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) C4H3FN2O2 0 Marvin 26.1 7 2026-09-22 +C07649 InChIKey GHASVSINZRGABV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07650 SMILE OC[C@H]1O[C@@H](N2C=CC(=N)N=C2[O-])C(F)(F)[C@@H]1O C9H10F2N3O4 -1 Marvin 26.1 7 2026-09-22 +C07650 InChI InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/p-1/t4-,6-,7-/m1/s1 C9H10F2N3O4 -1 Marvin 26.1 7 2026-09-22 +C07650 InChIKey SDUQYLNIPVEERB-QPPQHZFASA-M Marvin 26.1 7 2026-09-22 +C07651 SMILE [NH3+]CCC[NH2+]CCS C5H16N2S 2 Marvin 26.1 7 2026-09-22 +C07651 InChI InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2/p+2 C5H16N2S 2 Marvin 26.1 7 2026-09-22 +C07651 InChIKey YHPLKWQJMAYFCN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07652 SMILE CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C C29H35NO2 0 Marvin 26.1 7 2026-09-22 +C07652 InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1 C29H35NO2 0 Marvin 26.1 7 2026-09-22 +C07652 InChIKey VKHAHZOOUSRJNA-GCNJZUOMSA-N Marvin 26.1 7 2026-09-22 +C07653 SMILE CC(C)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O3 0 Marvin 26.1 7 2026-09-22 +C07653 InChI InChI=1S/C11H11F3N2O3/c1-6(2)10(17)15-7-3-4-9(16(18)19)8(5-7)11(12,13)14/h3-6H,1-2H3,(H,15,17) C11H11F3N2O3 0 Marvin 26.1 7 2026-09-22 +C07653 InChIKey MKXKFYHWDHIYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07654 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-22 +C07654 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-22 +C07654 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-22 +C07655 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H](C=O)C(O)(C=O)[C@H](C)O C13H24NO9 1 Marvin 26.1 7 2026-09-22 +C07655 InChI InChI=1S/C13H23NO9/c1-6(18)13(21,5-17)8(4-16)23-12-9(14-2)11(20)10(19)7(3-15)22-12/h4-12,14-15,18-21H,3H2,1-2H3/p+1/t6-,7-,8-,9-,10-,11-,12-,13+/m0/s1 C13H24NO9 1 Marvin 26.1 7 2026-09-22 +C07655 InChIKey UNTJYOFZBHSHIU-HXYRURAXSA-O Marvin 26.1 7 2026-09-22 +C07656 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +C07656 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +C07656 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-22 +C07657 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-22 +C07657 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-22 +C07657 InChIKey CIDUJQMULVCIBT-MQDUPKMGSA-S Marvin 26.1 7 2026-09-22 +C07658 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-22 +C07658 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-22 +C07658 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07659 SMILE [O-]C(=O)c1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-22 +C07659 InChI InChI=1S/C17H13N3O5S2/c21-15(13-3-1-2-4-14(13)16(22)23)19-11-5-7-12(8-6-11)27(24,25)20-17-18-9-10-26-17/h1-10H,(H3,18,19,20,21,22,23)/p-2 C17H11N3O5S2 -2 Marvin 26.1 7 2026-09-22 +C07659 InChIKey HGFBJLWPYUPIED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07660 SMILE C[C@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3C(=O)C(=CN1c23)C([O-])=O C18H20FN3O4 0 Marvin 26.1 7 2026-09-22 +C07660 InChI InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1 C18H20FN3O4 0 Marvin 26.1 7 2026-09-22 +C07660 InChIKey GSDSWSVVBLHKDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +C07661 SMILE COc1c(N2CC[NH2+]C(C)C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C19H22FN3O4 0 Marvin 26.1 7 2026-09-22 +C07661 InChI InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O4 0 Marvin 26.1 7 2026-09-22 +C07661 InChIKey XUBOMFCQGDBHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07662 SMILE C[C@H]1CN(C[C@@H](C)[NH2+]1)c1c(F)c(N)c2C(=O)C(=CN(C3CC3)c2c1F)C([O-])=O C19H22F2N4O3 0 Marvin 26.1 7 2026-09-22 +C07662 InChI InChI=1S/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ C19H22F2N4O3 0 Marvin 26.1 7 2026-09-22 +C07662 InChIKey DZZWHBIBMUVIIW-DTORHVGOSA-N Marvin 26.1 7 2026-09-22 +C07663 SMILE COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24FN3O4 0 Marvin 26.1 7 2026-09-22 +C07663 InChI InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28) C21H24FN3O4 0 Marvin 26.1 7 2026-09-22 +C07663 InChIKey FABPRXSRWADJSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07664 SMILE [NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1F C20H15F3N4O3 0 Marvin 26.1 7 2026-09-22 +C07664 InChI InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ C20H15F3N4O3 0 Marvin 26.1 7 2026-09-22 +C07664 InChIKey WVPSKSLAZQPAKQ-CDMJZVDBSA-N Marvin 26.1 7 2026-09-22 +C07665 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-22 +C07665 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-22 +C07665 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07666 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1 C12H12N2O2S 0 Marvin 26.1 7 2026-09-22 +C07666 InChI InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C12H12N2O2S 0 Marvin 26.1 7 2026-09-22 +C07666 InChIKey MQJKPEGWNLWLTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07667 SMILE CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O C30H30O8 0 Marvin 26.1 7 2026-09-22 +C07667 InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 C30H30O8 0 Marvin 26.1 7 2026-09-22 +C07667 InChIKey QBKSWRVVCFFDOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07668 SMILE Nc1cc(Cl)c(NC2=[NH+]CCN2)c(Cl)c1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-22 +C07668 InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)/p+1 C9H11Cl2N4 1 Marvin 26.1 7 2026-09-22 +C07668 InChIKey IEJXVRYNEISIKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07669 SMILE CCC1=C(C)CN(C([O-])=[NH+]CCc2ccc(cc2)S(=O)(=O)NC([O-])=NC2CCC(C)CC2)C1=O C24H33N4O5S -1 Marvin 26.1 7 2026-09-22 +C07669 InChI InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)/p-1 C24H33N4O5S -1 Marvin 26.1 7 2026-09-22 +C07669 InChIKey WIGIZIANZCJQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07670 SMILE CCOc1cc(CC([O-])=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C([O-])=O C27H34N2O4 -2 Marvin 26.1 7 2026-09-22 +C07670 InChI InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/p-2/t23-/m0/s1 C27H34N2O4 -2 Marvin 26.1 7 2026-09-22 +C07670 InChIKey FAEKWTJYAYMJKF-QHCPKHFHSA-L Marvin 26.1 7 2026-09-22 +C07671 SMILE CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc1cn(Cc2ccccc2)c[nH+]1)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])C(Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-22 +C07671 InChI InChI=1S/C66H86N18O12/c1-4-70-64(95)55-17-11-25-84(55)65(96)48(16-10-24-71-66(67)68)76-58(89)49(26-38(2)3)77-62(93)53(30-43-34-83(37-74-43)33-40-12-6-5-7-13-40)81-59(90)50(27-39-18-20-44(86)21-19-39)78-63(94)54(35-85)82-60(91)51(28-41-31-72-46-15-9-8-14-45(41)46)79-61(92)52(29-42-32-69-36-73-42)80-57(88)47-22-23-56(87)75-47/h5-9,12-15,18-21,31-32,34,36-38,47-55,72,85-86H,4,10-11,16-17,22-30,33,35H2,1-3H3,(H,69,73)(H,70,95)(H,75,87)(H,76,89)(H,77,93)(H,78,94)(H,79,92)(H,80,88)(H,81,90)(H,82,91)(H4,67,68,71)/p-7/t47-,48-,49-,50-,51?,52-,53+,54-,55-/m0/s1 C66H79N18O12 -7 Marvin 26.1 7 2026-09-22 +C07671 InChIKey HHXHVIJIIXKSOE-RHVPLEPXSA-G Marvin 26.1 7 2026-09-22 +C07672 SMILE NC(=[NH2+])NC(N)=[NH2+] C2H9N5 2 Marvin 26.1 7 2026-09-22 +C07672 InChI InChI=1S/C2H7N5/c3-1(4)7-2(5)6/h(H7,3,4,5,6,7)/p+2 C2H9N5 2 Marvin 26.1 7 2026-09-22 +C07672 InChIKey XNCOSPRUTUOJCJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07673 SMILE NC(=[NH2+])NC(=[NH2+])NCCc1ccccc1 C10H17N5 2 Marvin 26.1 7 2026-09-22 +C07673 InChI InChI=1S/C10H15N5/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H6,11,12,13,14,15)/p+2 C10H17N5 2 Marvin 26.1 7 2026-09-22 +C07673 InChIKey ICFJFFQQTFMIBG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07674 SMILE CCCCNC(=[NH2+])NC(N)=[NH2+] C6H17N5 2 Marvin 26.1 7 2026-09-22 +C07674 InChI InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)/p+2 C6H17N5 2 Marvin 26.1 7 2026-09-22 +C07674 InChIKey XSEUMFJMFFMCIU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07675 SMILE CCc1ccc(CCOc2ccc(CC3SC(=O)N=C3O)cc2)nc1 C19H20N2O3S 0 Marvin 26.1 7 2026-09-22 +C07675 InChI InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) C19H20N2O3S 0 Marvin 26.1 7 2026-09-22 +C07675 InChIKey HYAFETHFCAUJAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07677 SMILE [Cl-].CCCC([O-])=[NH+]c1ccc(OCC(O)C[NH2+]C(C)C)c(c1)C(C)=O C18H29ClN2O4 0 Marvin 26.1 7 2026-09-22 +C07677 InChI InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H C18H29ClN2O4 0 Marvin 26.1 7 2026-09-22 +C07677 InChIKey KTUFKADDDORSSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07693 SMILE Oc1ccc(cc1)C1C[NH2+]CCc2c(Cl)c(O)c(O)cc12 C16H17ClNO3 1 Marvin 26.1 7 2026-09-22 +C07693 InChI InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/p+1 C16H17ClNO3 1 Marvin 26.1 7 2026-09-22 +C07693 InChIKey TVURRHSHRRELCG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07695 SMILE O.O.[Na+].[Na+].[FeH].N=O.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-22 +C07695 InChI InChI=1S/5CN.Fe.HNO.2Na.2H2O.H/c5*1-2;;1-2;;;;;/h;;;;;;1H;;;2*1H2;/q;;;;;;;2*+1;;; C5H6FeN6Na2O3 2 Marvin 26.1 7 2026-09-22 +C07695 InChIKey VRKYSDWIQURRCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07699 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C C20H24N2O6 0 Marvin 26.1 7 2026-09-22 +C07699 InChI InChI=1S/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3 C20H24N2O6 0 Marvin 26.1 7 2026-09-22 +C07699 InChIKey VKQFCGNPDRICFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07701 SMILE [Cl-].CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-22 +C07701 InChI InChI=1S/C24H28N2O5.ClH/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28;/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28);1H/p-2/t19-,20-;/m0./s1 C24H27ClN2O5 -2 Marvin 26.1 7 2026-09-22 +C07701 InChIKey VPSRQEHTHIMDQM-FKLPMGAJSA-L Marvin 26.1 7 2026-09-22 +C07704 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C([O-])=O C27H33N2O7 -1 Marvin 26.1 7 2026-09-22 +C07704 InChI InChI=1S/C27H34N2O7/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32)/p-1/t17-,21-,22-/m0/s1 C27H33N2O7 -1 Marvin 26.1 7 2026-09-22 +C07704 InChIKey UWWDHYUMIORJTA-HSQYWUDLSA-M Marvin 26.1 7 2026-09-22 +C07706 SMILE CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C19H31N2O5 -1 Marvin 26.1 7 2026-09-22 +C07706 InChI InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1 C19H31N2O5 -1 Marvin 26.1 7 2026-09-22 +C07706 InChIKey IPVQLZZIHOAWMC-QXKUPLGCSA-M Marvin 26.1 7 2026-09-22 +C07707 SMILE CC(C)(C)[NH3+].CCC[C@H](N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C([O-])=O)C(=O)OCC C23H43N3O5 0 Marvin 26.1 7 2026-09-22 +C07707 InChI InChI=1S/C19H32N2O5.C4H11N/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-4(2,3)5/h12-16,20H,4-11H2,1-3H3,(H,23,24);5H2,1-3H3/t12-,13-,14-,15-,16-;/m0./s1 C23H43N3O5 0 Marvin 26.1 7 2026-09-22 +C07707 InChIKey IYNMDWMQHSMDDE-MHXJNQAMSA-N Marvin 26.1 7 2026-09-22 +C07708 SMILE OCC[NH+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO C8H18NO5 1 Marvin 26.1 7 2026-09-22 +C07708 InChI InChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-22 +C07708 InChIKey IBAQFPQHRJAVAV-ULAWRXDQSA-O Marvin 26.1 7 2026-09-22 +C07709 SMILE CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(cc1)-c1ccccc1-c1nn[n-]n1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-22 +C07709 InChI InChI=1S/C33H33N6O6/c1-3-42-32-34-28-15-9-14-27(31(40)43-21(2)44-33(41)45-24-10-5-4-6-11-24)29(28)39(32)20-22-16-18-23(19-17-22)25-12-7-8-13-26(25)30-35-37-38-36-30/h7-9,12-19,21,24H,3-6,10-11,20H2,1-2H3/q-1 C33H33N6O6 -1 Marvin 26.1 7 2026-09-22 +C07709 InChIKey LVUPDYIQDZQHFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07710 SMILE CCCc1nc2c(C)cc(cc2n1Cc1ccc(cc1)-c1ccccc1C([O-])=O)-c1nc2ccccc2n1C C33H29N4O2 -1 Marvin 26.1 7 2026-09-22 +C07710 InChI InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39)/p-1 C33H29N4O2 -1 Marvin 26.1 7 2026-09-22 +C07710 InChIKey RMMXLENWKUUMAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07711 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +C07711 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +C07711 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-22 +C07712 SMILE CC(CC[C@@H](O)C(C)(C)O)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C07712 InChI InChI=1S/C27H44O3/c1-18-8-12-22(28)17-21(18)11-10-20-7-6-16-27(5)23(13-14-24(20)27)19(2)9-15-25(29)26(3,4)30/h10-11,19,22-25,28-30H,1,6-9,12-17H2,2-5H3/b20-10+,21-11-/t19?,22-,23?,24?,25+,27+/m0/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C07712 InChIKey FCKJYANJHNLEEP-JGKJTVGESA-N Marvin 26.1 7 2026-09-22 +C07713 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC C18H20N2O6 0 Marvin 26.1 7 2026-09-22 +C07713 InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 C18H20N2O6 0 Marvin 26.1 7 2026-09-22 +C07713 InChIKey PVHUJELLJLJGLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07714 SMILE O[C@H]1CO[C@@H]2[C@@H](CO[C@H]12)O[N+]([O-])=O C6H9NO6 0 Marvin 26.1 7 2026-09-22 +C07714 InChI InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H9NO6 0 Marvin 26.1 7 2026-09-22 +C07714 InChIKey YWXYYJSYQOXTPL-SLPGGIOYSA-N Marvin 26.1 7 2026-09-22 +C07715 SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-22 +C07715 InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-22 +C07715 InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07717 SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-22 +C07717 InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-22 +C07717 InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07718 SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C07718 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C07718 InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-22 +C07719 SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-22 +C07719 InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +C07719 InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07720 SMILE OC1CC(=O)c2ccccc12 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C07720 InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C07720 InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07721 SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-22 +C07721 InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +C07721 InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-22 +C07722 SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-22 +C07722 InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-22 +C07722 InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07723 SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-22 +C07723 InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-22 +C07723 InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07724 SMILE Oc1ccc2-c3ccccc3Cc2c1O C13H10O2 0 Marvin 26.1 7 2026-09-22 +C07724 InChI InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-22 +C07724 InChIKey ZQLOWXRDVDYRGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07725 SMILE O\C(=C/C=C1\Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C07725 InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5+,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C07725 InChIKey MZXLUQGYWMMWCS-LDABVSGMSA-M Marvin 26.1 7 2026-09-22 +C07726 SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +C07726 InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +C07726 InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07727 SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-22 +C07727 InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-22 +C07727 InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07728 SMILE O=C1Cc2ccccc2CO1 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C07728 InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-22 +C07728 InChIKey ILHLUZUMRJQEAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07729 SMILE c1ccc2c(c1)oc1ccccc21 C12H8O 0 Marvin 26.1 7 2026-09-22 +C07729 InChI InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8O 0 Marvin 26.1 7 2026-09-22 +C07729 InChIKey TXCDCPKCNAJMEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07731 SMILE O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O C12H9O5 -1 Marvin 26.1 7 2026-09-22 +C07731 InChI InChI=1S/C12H10O5/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,13,15H,(H,16,17)/p-1/b6-3-,11-7+ C12H9O5 -1 Marvin 26.1 7 2026-09-22 +C07731 InChIKey MWGXDZHCLRMDFE-TZFLZTJBSA-M Marvin 26.1 7 2026-09-22 +C07732 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-22 +C07732 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-22 +C07732 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07733 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-22 +C07733 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-22 +C07733 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07734 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +C07734 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-22 +C07734 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-22 +C07736 SMILE CC(O)(P(O)([O-])=O)P(O)([O-])=O C2H6O7P2 -2 Marvin 26.1 7 2026-09-22 +C07736 InChI InChI=1S/C2H8O7P2/c1-2(3,10(4,5)6)11(7,8)9/h3H,1H3,(H2,4,5,6)(H2,7,8,9)/p-2 C2H6O7P2 -2 Marvin 26.1 7 2026-09-22 +C07736 InChIKey DBVJJBKOTRCVKF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07740 SMILE OP([O-])([O-])=O.CC(C)[NH+](CCC(C([O-])=N)(c1ccccc1)c1ccccn1)C(C)C C21H30N3O5P -2 Marvin 26.1 7 2026-09-22 +C07740 InChI InChI=1S/C21H29N3O.H3O4P/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-5(2,3)4/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);(H3,1,2,3,4)/p-2 C21H30N3O5P -2 Marvin 26.1 7 2026-09-22 +C07740 InChIKey CGDDQFMPGMYYQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07743 SMILE CCOC([O-])=[NH+]c1ccc2Sc3ccccc3N(C(=O)CCN3CCOCC3)c2c1 C22H25N3O4S 0 Marvin 26.1 7 2026-09-22 +C07743 InChI InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) C22H25N3O4S 0 Marvin 26.1 7 2026-09-22 +C07743 InChIKey FUBVWMNBEHXPSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07750 SMILE CC(C)[NH+](CC[C@H](c1ccccc1)c1cc(C)ccc1O)C(C)C C22H32NO 1 Marvin 26.1 7 2026-09-22 +C07750 InChI InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/p+1/t20-/m1/s1 C22H32NO 1 Marvin 26.1 7 2026-09-22 +C07750 InChIKey OOGJQPCLVADCPB-HXUWFJFHSA-O Marvin 26.1 7 2026-09-22 +C07751 SMILE C[NH+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-22 +C07751 InChI InChI=1S/C19H27N3O5S2/c1-22(13-12-16-4-6-17(7-5-16)20-28(2,23)24)14-15-27-19-10-8-18(9-11-19)21-29(3,25)26/h4-11,20-21H,12-15H2,1-3H3/p+1 C19H28N3O5S2 1 Marvin 26.1 7 2026-09-22 +C07751 InChIKey IXTMWRCNAAVVAI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07752 SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-22 +C07752 InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-22 +C07752 InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07753 SMILE CCCCCCC[NH+](CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-22 +C07753 InChI InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/p+1 C20H37N2O3S 1 Marvin 26.1 7 2026-09-22 +C07753 InChIKey ALOBUEHUHMBRLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07755 SMILE [Mg++].[Cl-].[Cl-] Cl2Mg 0 Marvin 26.1 7 2026-09-22 +C07755 InChI InChI=1S/2ClH.Mg/h2*1H;/q;;+2/p-2 Cl2Mg 0 Marvin 26.1 7 2026-09-22 +C07755 InChIKey TWRXJAOTZQYOKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07756 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C([O-])=O C10H11N2O5S -1 Marvin 26.1 7 2026-09-22 +C07756 InChI InChI=1S/C10H12N2O5S/c1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h6,9H,2-3,11H2,1H3,(H,15,16)/p-1/t6-,9-/m1/s1 C10H11N2O5S -1 Marvin 26.1 7 2026-09-22 +C07756 InChIKey HSHGZXNAXBPPDL-HZGVNTEJSA-M Marvin 26.1 7 2026-09-22 +C07758 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07758 InChI InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) C15H14F3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07758 InChIKey HDWIHXWEUNVBIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07759 SMILE NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-22 +C07759 InChI InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21) C15H14ClN3O4S3 0 Marvin 26.1 7 2026-09-22 +C07759 InChIKey NDTSRXAMMQDVSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07760 SMILE CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(N)(=O)=O C12H22N3O5S3 1 Marvin 26.1 7 2026-09-22 +C07760 InChI InChI=1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/p+1/t10-/m0/s1 C12H22N3O5S3 1 Marvin 26.1 7 2026-09-22 +C07760 InChIKey HCRKCZRJWPKOAR-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +C07761 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-22 +C07761 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-22 +C07761 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-22 +C07763 SMILE NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07763 InChI InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16) C8H8F3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07763 InChIKey DMDGGSIALPNSEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07764 SMILE CN1N=C(S\C1=N\C(C)=O)S(N)(=O)=O C5H8N4O3S2 0 Marvin 26.1 7 2026-09-22 +C07764 InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4+ C5H8N4O3S2 0 Marvin 26.1 7 2026-09-22 +C07764 InChIKey FLOSMHQXBMRNHR-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +C07765 SMILE CN1C(CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07765 InChI InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16) C9H11Cl2N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07765 InChIKey CESYKOGBSMNBPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07766 SMILE CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-22 +C07766 InChI InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20) C11H13ClF3N3O4S3 0 Marvin 26.1 7 2026-09-22 +C07766 InChIKey CYLWJCABXYDINA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07767 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07767 InChI InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16) C8H8Cl3N3O4S2 0 Marvin 26.1 7 2026-09-22 +C07767 InChIKey LMJSLTNSBFUCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07768 SMILE C[NH+]1CCCC(CC1)N1N=C(Cc2ccc(Cl)cc2)c2ccccc2C1=O C22H25ClN3O 1 Marvin 26.1 7 2026-09-22 +C07768 InChI InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3/p+1 C22H25ClN3O 1 Marvin 26.1 7 2026-09-22 +C07768 InChIKey MBUVEWMHONZEQD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07770 SMILE CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NO5S -1 Marvin 26.1 7 2026-09-22 +C07770 InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/p-1/t5-,6+/m1/s1 C8H10NO5S -1 Marvin 26.1 7 2026-09-22 +C07770 InChIKey FKENQMMABCRJMK-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +C07771 SMILE C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C10H11N4O5S -1 Marvin 26.1 7 2026-09-22 +C07771 InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/p-1/t7-,8+,10+/m1/s1 C10H11N4O5S -1 Marvin 26.1 7 2026-09-22 +C07771 InChIKey LPQZKKCYTLCDGQ-WEDXCCLWSA-M Marvin 26.1 7 2026-09-22 +C07773 SMILE CC[N+](CC)(CCN=C([O-])C(O)=[NH+]CC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-22 +C07773 InChI InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2 C28H42Cl2N4O2 2 Marvin 26.1 7 2026-09-22 +C07773 InChIKey OMHBPUNFVFNHJK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C07774 SMILE C[NH+]1CCC(CC1)=C1c2ccccc2CCc2cccnc12 C20H23N2 1 Marvin 26.1 7 2026-09-22 +C07774 InChI InChI=1S/C20H22N2/c1-22-13-10-16(11-14-22)19-18-7-3-2-5-15(18)8-9-17-6-4-12-21-20(17)19/h2-7,12H,8-11,13-14H2,1H3/p+1 C20H23N2 1 Marvin 26.1 7 2026-09-22 +C07774 InChIKey SEBMTIQKRHYNIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07777 SMILE CC(C)(C)c1ccc(C[NH+]2CCN(CC2)C(c2ccccc2)c2ccc(Cl)cc2)cc1 C28H34ClN2 1 Marvin 26.1 7 2026-09-22 +C07777 InChI InChI=1S/C28H33ClN2/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24/h4-16,27H,17-21H2,1-3H3/p+1 C28H34ClN2 1 Marvin 26.1 7 2026-09-22 +C07777 InChIKey MOYGZHXDRJNJEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07778 SMILE [O-]C(=O)COCC[NH+]1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1 C21H25ClN2O3 0 Marvin 26.1 7 2026-09-22 +C07778 InChI InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) C21H25ClN2O3 0 Marvin 26.1 7 2026-09-22 +C07778 InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07780 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C07780 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C07780 InChIKey DBAKFASWICGISY-BTJKTKAUSA-M Marvin 26.1 7 2026-09-22 +C07783 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C07783 InChI InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-/t15-;/m0./s1 C20H22ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C07783 InChIKey DBAKFASWICGISY-DASCVMRKSA-M Marvin 26.1 7 2026-09-22 +C07784 SMILE [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22ClNO 0 Marvin 26.1 7 2026-09-22 +C07784 InChI InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H C17H22ClNO 0 Marvin 26.1 7 2026-09-22 +C07784 InChIKey PCHPORCSPXIHLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07785 SMILE CCOCCn1c(nc2ccccc12)N1CCC[NH+](C)CC1 C17H27N4O 1 Marvin 26.1 7 2026-09-22 +C07785 InChI InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3/p+1 C17H27N4O 1 Marvin 26.1 7 2026-09-22 +C07785 InChIKey KBUZBQVCBVDWKX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07789 SMILE C[NH+](C)CC\C=C1\c2ccccc2COc2ccc(CC([O-])=O)cc12 C21H23NO3 0 Marvin 26.1 7 2026-09-22 +C07789 InChI InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8- C21H23NO3 0 Marvin 26.1 7 2026-09-22 +C07789 InChIKey JBIMVDZLSHOPLA-LSCVHKIXSA-N Marvin 26.1 7 2026-09-22 +C07790 SMILE C[NH+]1CCC2=C(C1)C(c1ccccc21)c1ccccc1 C19H20N 1 Marvin 26.1 7 2026-09-22 +C07790 InChI InChI=1S/C19H19N/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14/h2-10,19H,11-13H2,1H3/p+1 C19H20N 1 Marvin 26.1 7 2026-09-22 +C07790 InChIKey ISFHAYSTHMVOJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07792 SMILE CNS(=O)(=O)CCc1ccc2[nH]cc(C3CC[NH+](C)CC3)c2c1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-22 +C07792 InChI InChI=1S/C17H25N3O2S/c1-18-23(21,22)10-7-13-3-4-17-15(11-13)16(12-19-17)14-5-8-20(2)9-6-14/h3-4,11-12,14,18-19H,5-10H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-22 +C07792 InChIKey AMKVXSZCKVJAGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07798 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-22 +C07798 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-22 +C07798 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-22 +C07805 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(c2)[NH+]=C[O-])cc1 C19H25N2O4 1 Marvin 26.1 7 2026-09-22 +C07805 InChI InChI=1S/C19H24N2O4/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/p+1 C19H25N2O4 1 Marvin 26.1 7 2026-09-22 +C07805 InChIKey BPZSYCZIITTYBL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07807 SMILE CC(C)(C)[NH2+]CC(O)c1ccc(O)c(CO)n1 C12H21N2O3 1 Marvin 26.1 7 2026-09-22 +C07807 InChI InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3/p+1 C12H21N2O3 1 Marvin 26.1 7 2026-09-22 +C07807 InChIKey VQDBNKDJNJQRDG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07809 SMILE CC1=C(Oc2c(cccc2C1=O)C(=O)OCC[NH+]1CCCCC1)c1ccccc1 C24H26NO4 1 Marvin 26.1 7 2026-09-22 +C07809 InChI InChI=1S/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3/p+1 C24H26NO4 1 Marvin 26.1 7 2026-09-22 +C07809 InChIKey SPIUTQOUKAMGCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07811 SMILE C[N+]1(C)CCN(CC(O)(C2CCCCC2)c2ccccc2)CC1 C20H33N2O 1 Marvin 26.1 7 2026-09-22 +C07811 InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1 C20H33N2O 1 Marvin 26.1 7 2026-09-22 +C07811 InChIKey ZRYHPQCHHOKSMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07813 SMILE CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C28H37ClO7 0 Marvin 26.1 7 2026-09-22 +C07813 InChI InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 C28H37ClO7 0 Marvin 26.1 7 2026-09-22 +C07813 InChIKey KUVIULQEHSCUHY-XYWKZLDCSA-N Marvin 26.1 7 2026-09-22 +C07814 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(O)c1ccccc1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C07814 InChI InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/p+1/t12-,13+,14+,15? C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C07814 InChIKey ZTVIKZXZYLEVOL-MCOXGKPRSA-O Marvin 26.1 7 2026-09-22 +C07815 SMILE C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCF C22H27F3O4S 0 Marvin 26.1 7 2026-09-22 +C07815 InChI InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 C22H27F3O4S 0 Marvin 26.1 7 2026-09-22 +C07815 InChIKey MGNNYOODZCAHBA-GQKYHHCASA-N Marvin 26.1 7 2026-09-22 +C07816 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl C22H28Cl2O4 0 Marvin 26.1 7 2026-09-22 +C07816 InChI InChI=1S/C22H28Cl2O4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C22H28Cl2O4 0 Marvin 26.1 7 2026-09-22 +C07816 InChIKey QLIIKPVHVRXHRI-CXSFZGCWSA-N Marvin 26.1 7 2026-09-22 +C07817 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl C27H30Cl2O6 0 Marvin 26.1 7 2026-09-22 +C07817 InChI InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1 C27H30Cl2O6 0 Marvin 26.1 7 2026-09-22 +C07817 InChIKey WOFMFGQZHJDGCX-ZULDAHANSA-N Marvin 26.1 7 2026-09-22 +C07818 SMILE C[N+]1(C)CCCC(C1)OC(=O)C(O)(c1ccccc1)c1ccccc1 C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C07818 InChI InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C07818 InChIKey GKNPSSNBBWDAGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07819 SMILE CN1c2ncn(CC(O)CO)c2C(=O)N(C)C1=O C10H14N4O4 0 Marvin 26.1 7 2026-09-22 +C07819 InChI InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3 C10H14N4O4 0 Marvin 26.1 7 2026-09-22 +C07819 InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07825 SMILE CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21 C15H14FN3O3 0 Marvin 26.1 7 2026-09-22 +C07825 InChI InChI=1S/C15H14FN3O3/c1-3-22-15(21)13-12-7-18(2)14(20)10-6-9(16)4-5-11(10)19(12)8-17-13/h4-6,8H,3,7H2,1-2H3 C15H14FN3O3 0 Marvin 26.1 7 2026-09-22 +C07825 InChIKey OFBIFZUFASYYRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07826 SMILE CC(C)C1(CC=C)C([O-])=NC(=O)[NH+]=C1[O-] C10H13N2O3 -1 Marvin 26.1 7 2026-09-22 +C07826 InChI InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)/p-1 C10H13N2O3 -1 Marvin 26.1 7 2026-09-22 +C07826 InChIKey UORJNBVJVRLXMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07827 SMILE CCC(C)C1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C10H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C07827 InChI InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)/p-1 C10H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C07827 InChIKey ZRIHAIZYIMGOAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07829 SMILE CCC1(C([O-])=NC(=O)N(C)C1=O)c1ccccc1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +C07829 InChI InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)/p-1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +C07829 InChIKey ALARQZQTBTVLJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07832 SMILE [O-]C(=N)OC1(CCCCC1)C#C C9H12NO2 -1 Marvin 26.1 7 2026-09-22 +C07832 InChI InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)/p-1 C9H12NO2 -1 Marvin 26.1 7 2026-09-22 +C07832 InChIKey GXRZIMHKGDIBEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07833 SMILE CCC(O)(\C=C\Cl)C#C C7H9ClO 0 Marvin 26.1 7 2026-09-22 +C07833 InChI InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3/b6-5+ C7H9ClO 0 Marvin 26.1 7 2026-09-22 +C07833 InChIKey ZEHYJZXQEQOSON-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C07834 SMILE CC1OC(C)OC(C)O1 C6H12O3 0 Marvin 26.1 7 2026-09-22 +C07834 InChI InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3 C6H12O3 0 Marvin 26.1 7 2026-09-22 +C07834 InChIKey SQYNKIJPMDEDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07836 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C07836 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C07836 InChIKey SDADNVAZGVDAIM-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-22 +C07837 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-22 +C07837 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-22 +C07837 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07838 SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C07838 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C07838 InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-22 +C07839 SMILE CCN1C([O-])=NC(C1=O)c1ccccc1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-22 +C07839 InChI InChI=1S/C11H12N2O2/c1-2-13-10(14)9(12-11(13)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,15)/p-1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-22 +C07839 InChIKey SZQIFWWUIBRPBZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07840 SMILE [O-]C1=NC(C(=O)N1COP([O-])([O-])=O)(c1ccccc1)c1ccccc1 C16H12N2O6P -3 Marvin 26.1 7 2026-09-22 +C07840 InChI InChI=1S/C16H15N2O6P/c19-14-16(12-7-3-1-4-8-12,13-9-5-2-6-10-13)17-15(20)18(14)11-24-25(21,22)23/h1-10H,11H2,(H,17,20)(H2,21,22,23)/p-3 C16H12N2O6P -3 Marvin 26.1 7 2026-09-22 +C07840 InChIKey XWLUWCNOOVRFPX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C07841 SMILE CC[C@H](N1CCCC1=O)C([O-])=N C8H13N2O2 -1 Marvin 26.1 7 2026-09-22 +C07841 InChI InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-22 +C07841 InChIKey HPHUVLMMVZITSG-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C07843 SMILE [Cl-].C[NH2+]C1(CCCCC1=O)c1ccccc1Cl C13H17Cl2NO 0 Marvin 26.1 7 2026-09-22 +C07843 InChI InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H C13H17Cl2NO 0 Marvin 26.1 7 2026-09-22 +C07843 InChIKey VCMGMSHEPQENPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07844 SMILE CCC#CC(C)C1(CC=C)C([O-])=NC(=O)N(C)C1=O C14H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07844 InChI InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)/p-1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C07844 InChIKey NZXKDOXHBHYTKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07846 SMILE CCCC(C)C1(CC=C)C([O-])=NC(=S)[NH+]=C1[O-] C12H17N2O2S -1 Marvin 26.1 7 2026-09-22 +C07846 InChI InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)/p-1 C12H17N2O2S -1 Marvin 26.1 7 2026-09-22 +C07846 InChIKey XLOMZPUITCYLMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07849 SMILE CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc12 C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C07849 InChI InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1 C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C07849 InChIKey GZHFODJQISUKAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07851 SMILE CN1CCC[NH+]=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1 C20H29N2O3 1 Marvin 26.1 7 2026-09-22 +C07851 InChI InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3/p+1 C20H29N2O3 1 Marvin 26.1 7 2026-09-22 +C07851 InChIKey DUDKAZCAISNGQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07852 SMILE CCCOC(C(=O)OC1CC[NH+](C)CC1)(c1ccccc1)c1ccccc1 C23H30NO3 1 Marvin 26.1 7 2026-09-22 +C07852 InChI InChI=1S/C23H29NO3/c1-3-18-26-23(19-10-6-4-7-11-19,20-12-8-5-9-13-20)22(25)27-21-14-16-24(2)17-15-21/h4-13,21H,3,14-18H2,1-2H3/p+1 C23H30NO3 1 Marvin 26.1 7 2026-09-22 +C07852 InChIKey QPCVHQBVMYCJOM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07853 SMILE C[N+]12CCC(CC1)C(C2)OC(=O)C(O)(c1ccccc1)c1ccccc1 C22H26NO3 1 Marvin 26.1 7 2026-09-22 +C07853 InChI InChI=1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1 C22H26NO3 1 Marvin 26.1 7 2026-09-22 +C07853 InChIKey HOOSGZJRQIVJSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07861 SMILE CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36NO 1 Marvin 26.1 7 2026-09-22 +C07861 InChI InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1 C21H36NO 1 Marvin 26.1 7 2026-09-22 +C07861 InChIKey NPRHVSBSZMAEIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07862 SMILE [I-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36INO 0 Marvin 26.1 7 2026-09-22 +C07862 InChI InChI=1S/C21H36NO.HI/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36INO 0 Marvin 26.1 7 2026-09-22 +C07862 InChIKey VFEDLMLHAGASHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07864 SMILE COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3O3S 0 Marvin 26.1 7 2026-09-22 +C07864 InChI InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21) C18H21N3O3S 0 Marvin 26.1 7 2026-09-22 +C07864 InChIKey YREYEVIYCVEVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07865 SMILE [Na+].COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-22 +C07865 InChI InChI=1S/C18H21N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21);/q;+1 C18H21N3NaO3S 1 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +C07871 SMILE [O-]C(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C28H28N2O2 0 Marvin 26.1 7 2026-09-22 +C07871 InChI InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32) C28H28N2O2 0 Marvin 26.1 7 2026-09-22 +C07871 InChIKey UFIVBRCCIRTJTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07872 SMILE CCOC(=O)C1(CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1)c1ccccc1 C30H33N2O2 1 Marvin 26.1 7 2026-09-22 +C07872 InChI InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3/p+1 C30H33N2O2 1 Marvin 26.1 7 2026-09-22 +C07872 InChIKey HYPPXZBJBPSRLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07874 SMILE CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S([O-])(=O)=O C20H37O7S -1 Marvin 26.1 7 2026-09-22 +C07874 InChI InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)/p-1 C20H37O7S -1 Marvin 26.1 7 2026-09-22 +C07874 InChIKey HNSDLXPSAYFUHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07875 SMILE CCCCOC(=O)c1ccc(N)cc1 C11H15NO2 0 Marvin 26.1 7 2026-09-22 +C07875 InChI InChI=1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 C11H15NO2 0 Marvin 26.1 7 2026-09-22 +C07875 InChIKey IUWVALYLNVXWKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07876 SMILE O.O.[Mg++] H4MgO2 2 Marvin 26.1 7 2026-09-22 +C07876 InChI InChI=1S/Mg.2H2O/h;2*1H2/q+2;; H4MgO2 2 Marvin 26.1 7 2026-09-22 +C07876 InChIKey VTHJTEIRLNZDEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07877 SMILE CC[NH+](CC)CCOC(=O)c1ccc(N)cc1Cl C13H20ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07877 InChI InChI=1S/C13H19ClN2O2/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14/h5-6,9H,3-4,7-8,15H2,1-2H3/p+1 C13H20ClN2O2 1 Marvin 26.1 7 2026-09-22 +C07877 InChIKey VDANGULDQQJODZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07879 SMILE CCCCOc1cc(C(O)=NCC[NH+](CC)CC)c2ccccc2n1 C20H30N3O2 1 Marvin 26.1 7 2026-09-22 +C07879 InChI InChI=1S/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)/p+1 C20H30N3O2 1 Marvin 26.1 7 2026-09-22 +C07879 InChIKey PUFQVTATUTYEAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07880 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C07880 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C07880 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-22 +C07881 SMILE CCCCOc1ccc(cc1)C(=O)CC[NH+]1CCCCC1 C18H28NO2 1 Marvin 26.1 7 2026-09-22 +C07881 InChI InChI=1S/C18H27NO2/c1-2-3-15-21-17-9-7-16(8-10-17)18(20)11-14-19-12-5-4-6-13-19/h7-10H,2-6,11-15H2,1H3/p+1 C18H28NO2 1 Marvin 26.1 7 2026-09-22 +C07881 InChIKey BZEWSEKUUPWQDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07884 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +C07884 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-22 +C07884 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C07886 SMILE Brc1c(NC2=[NH+]CCN2)ccc2nccnc12 C11H11BrN5 1 Marvin 26.1 7 2026-09-22 +C07886 InChI InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)/p+1 C11H11BrN5 1 Marvin 26.1 7 2026-09-22 +C07886 InChIKey XYLJNLCSTIOKRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07887 SMILE CCCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)cccc1C C18H29N2O 1 Marvin 26.1 7 2026-09-22 +C07887 InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/p+1/t16-/m0/s1 C18H29N2O 1 Marvin 26.1 7 2026-09-22 +C07887 InChIKey LEBVLXFERQHONN-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +C07888 SMILE ClCCN(CCCl)P1(=O)NCCCO1 C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-22 +C07888 InChI InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) C7H15Cl2N2O2P 0 Marvin 26.1 7 2026-09-22 +C07888 InChIKey CMSMOCZEIVJLDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07889 SMILE C[NH2+]C(C)(C)Cc1ccccc1 C11H18N 1 Marvin 26.1 7 2026-09-22 +C07889 InChI InChI=1S/C11H17N/c1-11(2,12-3)9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3/p+1 C11H18N 1 Marvin 26.1 7 2026-09-22 +C07889 InChIKey RXQCGGRTAILOIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07890 SMILE COc1ccc(OC)c(c1)C(O)CN=C([O-])C[NH3+] C12H18N2O4 0 Marvin 26.1 7 2026-09-22 +C07890 InChI InChI=1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16) C12H18N2O4 0 Marvin 26.1 7 2026-09-22 +C07890 InChIKey PTKSEFOSCHHMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07892 SMILE CCCCOc1ccc(OCCC[NH+]2CCOCC2)cc1 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +C07892 InChI InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +C07892 InChIKey DQKXQSGTHWVTAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07894 SMILE [Cl-].CC[NH+](CC)CCOC(=O)c1ccc(N)cc1 C13H21ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07894 InChI InChI=1S/C13H20N2O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h5-8H,3-4,9-10,14H2,1-2H3;1H C13H21ClN2O2 0 Marvin 26.1 7 2026-09-22 +C07894 InChIKey HCBIBCJNVBAKAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07895 SMILE CCCOc1cc(N)ccc1C(=O)OCC[NH+](CC)CC C16H27N2O3 1 Marvin 26.1 7 2026-09-22 +C07895 InChI InChI=1S/C16H26N2O3/c1-4-10-20-15-12-13(17)7-8-14(15)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3/p+1 C16H27N2O3 1 Marvin 26.1 7 2026-09-22 +C07895 InChIKey CAJIGINSTLKQMM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07898 SMILE [Cl-].C(C1=[NH+]CCN1)c1cccc2ccccc12 C14H15ClN2 0 Marvin 26.1 7 2026-09-22 +C07898 InChI InChI=1S/C14H14N2.ClH/c1-2-7-13-11(4-1)5-3-6-12(13)10-14-15-8-9-16-14;/h1-7H,8-10H2,(H,15,16);1H C14H15ClN2 0 Marvin 26.1 7 2026-09-22 +C07898 InChIKey DJDFFEBSKJCGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07899 SMILE [O-]C1=NC(=[NH2+])OC1c1ccccc1 C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +C07899 InChI InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +C07899 InChIKey NRNCYVBFPDDJNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07904 SMILE C[C@H]1[C@@H](OCC[NH+]1C)c1ccccc1 C12H18NO 1 Marvin 26.1 7 2026-09-22 +C07904 InChI InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/p+1/t10-,12+/m0/s1 C12H18NO 1 Marvin 26.1 7 2026-09-22 +C07904 InChIKey MFOCDFTXLCYLKU-CMPLNLGQSA-O Marvin 26.1 7 2026-09-22 +C07905 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +C07905 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +C07905 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07906 SMILE [Cl-].C1CN2C[C@@H]([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-22 +C07906 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H/t10-;/m1./s1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-22 +C07906 InChIKey LAZPBGZRMVRFKY-HNCPQSOCSA-N Marvin 26.1 7 2026-09-22 +C07908 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1 C23H31NO7 0 Marvin 26.1 7 2026-09-22 +C07908 InChI InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+ C23H31NO7 0 Marvin 26.1 7 2026-09-22 +C07908 InChIKey RTGDFNSFWBGLEC-SYZQJQIISA-N Marvin 26.1 7 2026-09-22 +C07909 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-22 +C07909 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-22 +C07909 InChIKey QFJCIRLUMZQUOT-VEBSQZLYSA-N Marvin 26.1 7 2026-09-22 +C07910 SMILE [O-]C1=NC(=O)C(CC1)N1C(=O)c2ccccc2C1=O C13H9N2O4 -1 Marvin 26.1 7 2026-09-22 +C07910 InChI InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/p-1 C13H9N2O4 -1 Marvin 26.1 7 2026-09-22 +C07910 InChIKey UEJJHQNACJXSKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07911 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C07911 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C07911 InChIKey DLNKOYKMWOXYQA-CBAPKCEASA-O Marvin 26.1 7 2026-09-22 +C07912 SMILE C1C[NH+]=C(N1)C1CCCc2ccccc12 C13H17N2 1 Marvin 26.1 7 2026-09-22 +C07912 InChI InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1 C13H17N2 1 Marvin 26.1 7 2026-09-22 +C07912 InChIKey BYJAVTDNIXVSPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07913 SMILE Cc1cc(cc(C)c1CC1=[NH+]CCN1)C(C)(C)C C16H25N2 1 Marvin 26.1 7 2026-09-22 +C07913 InChI InChI=1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/p+1 C16H25N2 1 Marvin 26.1 7 2026-09-22 +C07913 InChIKey HUCJFAOMUPXHDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07914 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +C07914 InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1/t12-/m0/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +C07914 InChIKey IXHBTMCLRNMKHZ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +C07915 SMILE CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28NO4 1 Marvin 26.1 7 2026-09-22 +C07915 InChI InChI=1S/C17H27NO4/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4/h7,10,15,18,20H,8-9H2,1-6H3/p+1 C17H28NO4 1 Marvin 26.1 7 2026-09-22 +C07915 InChIKey BQIPXWYNLPYNHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07919 SMILE COc1ccc2C[C@@H]3c4c(CC[N+]3(C)C)cc(OC)c(OC)c4Oc3ccc(C[C@H]4c5cc(Oc1c2)c(OC)cc5CC[N+]4(C)C)cc3 C40H48N2O6 2 Marvin 26.1 7 2026-09-22 +C07919 InChI InChI=1S/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1 C40H48N2O6 2 Marvin 26.1 7 2026-09-22 +C07919 InChIKey JFXBEKISTKFVAB-AJQTZOPKSA-N Marvin 26.1 7 2026-09-22 +C07921 SMILE CC([NH3+])(Cc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C07921 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-2-4-8(12)5-3-7/h2-5,12H,6,11H2,1H3,(H,13,14)/t10-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C07921 InChIKey NHTGHBARYWONDQ-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +C07927 SMILE CCCC(C)(COC([O-])=N)COC([O-])=NC(C)C C12H22N2O4 -2 Marvin 26.1 7 2026-09-22 +C07927 InChI InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)/p-2 C12H22N2O4 -2 Marvin 26.1 7 2026-09-22 +C07927 InChIKey OFZCIYFFPZCNJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07928 SMILE OCC(O)COc1ccc(Cl)cc1 C9H11ClO3 0 Marvin 26.1 7 2026-09-22 +C07928 InChI InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2 C9H11ClO3 0 Marvin 26.1 7 2026-09-22 +C07928 InChIKey MXOAEAUPQDYUQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07930 SMILE OC(COC([O-])=N)COc1ccc(Cl)cc1 C10H11ClNO4 -1 Marvin 26.1 7 2026-09-22 +C07930 InChI InChI=1S/C10H12ClNO4/c11-7-1-3-9(4-2-7)15-5-8(13)6-16-10(12)14/h1-4,8,13H,5-6H2,(H2,12,14)/p-1 C10H11ClNO4 -1 Marvin 26.1 7 2026-09-22 +C07930 InChIKey SKPLBLUECSEIFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07931 SMILE [O-]c1nc2cc(Cl)ccc2o1 C7H3ClNO2 -1 Marvin 26.1 7 2026-09-22 +C07931 InChI InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/p-1 C7H3ClNO2 -1 Marvin 26.1 7 2026-09-22 +C07931 InChIKey TZFWDZFKRBELIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07933 SMILE [Na+].[O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O C14H9N4NaO5 0 Marvin 26.1 7 2026-09-22 +C07933 InChI InChI=1S/C14H10N4O5.Na/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;/h1-7H,8H2,(H,16,19,20);/q;+1/p-1/b15-7+; C14H9N4NaO5 0 Marvin 26.1 7 2026-09-22 +C07933 InChIKey KSRLIXGNPXAZHD-HAZZGOGXSA-M Marvin 26.1 7 2026-09-22 +C07934 SMILE Cc1cc(C)cc(OCC2CN=C([O-])O2)c1 C12H14NO3 -1 Marvin 26.1 7 2026-09-22 +C07934 InChI InChI=1S/C12H15NO3/c1-8-3-9(2)5-10(4-8)15-7-11-6-13-12(14)16-11/h3-5,11H,6-7H2,1-2H3,(H,13,14)/p-1 C12H14NO3 -1 Marvin 26.1 7 2026-09-22 +C07934 InChIKey IMWZZHHPURKASS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07935 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1C C18H24NO 1 Marvin 26.1 7 2026-09-22 +C07935 InChI InChI=1S/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3/p+1 C18H24NO 1 Marvin 26.1 7 2026-09-22 +C07935 InChIKey QVYRGXJJSLMXQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07937 SMILE FC(F)(F)Oc1ccc2NC(=[NH2+])Sc2c1 C8H6F3N2OS 1 Marvin 26.1 7 2026-09-22 +C07937 InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)/p+1 C8H6F3N2OS 1 Marvin 26.1 7 2026-09-22 +C07937 InChIKey FTALBRSUTCGOEG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07939 SMILE [Cl-].[NH3+]C12CC3CC(CC(C3)C1)C2 C10H18ClN 0 Marvin 26.1 7 2026-09-22 +C07939 InChI InChI=1S/C10H17N.ClH/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;/h7-9H,1-6,11H2;1H C10H18ClN 0 Marvin 26.1 7 2026-09-22 +C07939 InChIKey WOLHOYHSEKDWQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07941 SMILE OC(CC[NH+]1CCCCC1)(C1CC2CC1C=C2)c1ccccc1 C21H30NO 1 Marvin 26.1 7 2026-09-22 +C07941 InChI InChI=1S/C21H29NO/c23-21(19-7-3-1-4-8-19,11-14-22-12-5-2-6-13-22)20-16-17-9-10-18(20)15-17/h1,3-4,7-10,17-18,20,23H,2,5-6,11-16H2/p+1 C21H30NO 1 Marvin 26.1 7 2026-09-22 +C07941 InChIKey YSXKPIUOCJLQIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07943 SMILE CCN(CC)C(=O)C(=C\c1cc(O)c([O-])c(c1)[N+]([O-])=O)\C#N C14H14N3O5 -1 Marvin 26.1 7 2026-09-22 +C07943 InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5+ C14H14N3O5 -1 Marvin 26.1 7 2026-09-22 +C07943 InChIKey JRURYQJSLYLRLN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-22 +C07949 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-22 +C07949 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-22 +C07949 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07952 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-22 +C07952 InChI InChI=1S/C17H19ClN2S.ClH/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H C17H20Cl2N2S 0 Marvin 26.1 7 2026-09-22 +C07952 InChIKey FBSMERQALIEGJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07953 SMILE C[NH+](C)CC\C=C1\c2ccccc2Sc2ccc(Cl)cc12 C18H19ClNS 1 Marvin 26.1 7 2026-09-22 +C07953 InChI InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/p+1/b14-7- C18H19ClNS 1 Marvin 26.1 7 2026-09-22 +C07953 InChIKey WSPOMRSOLSGNFJ-AUWJEWJLSA-O Marvin 26.1 7 2026-09-22 +C07955 SMILE CCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-22 +C07955 InChI InChI=1S/C29H38F3N3O2S/c1-2-3-4-5-11-28(36)37-21-20-34-18-16-33(17-19-34)14-8-15-35-24-9-6-7-10-26(24)38-27-13-12-23(22-25(27)35)29(30,31)32/h6-7,9-10,12-13,22H,2-5,8,11,14-21H2,1H3/p+1 C29H39F3N3O2S 1 Marvin 26.1 7 2026-09-22 +C07955 InChIKey LRWSFOSWNAQHHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07956 SMILE CCCCCCCCCC(=O)OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-22 +C07956 InChI InChI=1S/C32H44F3N3O2S/c1-2-3-4-5-6-7-8-14-31(39)40-24-23-37-21-19-36(20-22-37)17-11-18-38-27-12-9-10-13-29(27)41-30-16-15-26(25-28(30)38)32(33,34)35/h9-10,12-13,15-16,25H,2-8,11,14,17-24H2,1H3/p+1 C32H45F3N3O2S 1 Marvin 26.1 7 2026-09-22 +C07956 InChIKey VIQCGTZFEYDQMR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07964 SMILE [Li+].[Li+].OC([O-])=O CHLi2O3 1 Marvin 26.1 7 2026-09-22 +C07964 InChI InChI=1S/CH2O3.2Li/c2-1(3)4;;/h(H2,2,3,4);;/q;2*+1/p-1 CHLi2O3 1 Marvin 26.1 7 2026-09-22 +C07964 InChIKey XGZVUEUWXADBQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C07965 SMILE CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CC[NH2+]CC2)cc1)C([O-])=O C22H36N2O5S 0 Marvin 26.1 7 2026-09-22 +C07965 InChI InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 C22H36N2O5S 0 Marvin 26.1 7 2026-09-22 +C07965 InChIKey COKMIXFXJJXBQG-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +C07966 SMILE COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c1-c1ccc(F)cc1)C(C)C C26H33FNO5 -1 Marvin 26.1 7 2026-09-22 +C07966 InChI InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/p-1/b11-10+/t19-,20-/m1/s1 C26H33FNO5 -1 Marvin 26.1 7 2026-09-22 +C07966 InChIKey SEERZIQQUAZTOL-ANMDKAQQSA-M Marvin 26.1 7 2026-09-22 +C07967 SMILE [O-]c1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1[O-] C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-22 +C07967 InChI InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H/p-2 C12H4Cl4O2S -2 Marvin 26.1 7 2026-09-22 +C07967 InChIKey JFIOVJDNOJYLKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07968 SMILE CCN(CC)C(=O)N1CC[NH+](C)CC1 C10H22N3O 1 Marvin 26.1 7 2026-09-22 +C07968 InChI InChI=1S/C10H21N3O/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13/h4-9H2,1-3H3/p+1 C10H22N3O 1 Marvin 26.1 7 2026-09-22 +C07968 InChIKey RCKMWOKWVGPNJF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07970 SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)O[C@@H](C)[C@@H]1O.CCC(C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 C95H146O28 0 Marvin 26.1 7 2026-09-22 +C07970 InChI InChI=1S/C48H74O14.C47H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3;11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1 C95H146O28 0 Marvin 26.1 7 2026-09-22 +C07970 InChIKey SPBDXSGPUHCETR-MVGRHBATSA-N Marvin 26.1 7 2026-09-22 +C07971 SMILE COP(=O)(OC)C(O)C(Cl)(Cl)Cl C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-22 +C07971 InChI InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3 C4H8Cl3O4P 0 Marvin 26.1 7 2026-09-22 +C07971 InChIKey NFACJZMKEDPNKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07973 SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-22 +C07973 InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-22 +C07973 InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C07974 SMILE Cc1ccc(cc1[NH+]=C(O)c1cccc(NC([O-])=[NH+]c2cccc(c2)C([O-])=[NH+]c2cc(ccc2C)C([O-])=[NH+]c2ccc(c3cc(cc(c23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)c1)C([O-])=[NH+]c1ccc(c2cc(cc(c12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-22 +C07974 InChI InChI=1S/C51H40N6O23S6/c1-25-9-11-29(49(60)54-37-13-15-41(83(69,70)71)35-21-33(81(63,64)65)23-43(45(35)37)85(75,76)77)19-39(25)56-47(58)27-5-3-7-31(17-27)52-51(62)53-32-8-4-6-28(18-32)48(59)57-40-20-30(12-10-26(40)2)50(61)55-38-14-16-42(84(72,73)74)36-22-34(82(66,67)68)24-44(46(36)38)86(78,79)80/h3-24H,1-2H3,(H,54,60)(H,55,61)(H,56,58)(H,57,59)(H2,52,53,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/p-5 C51H35N6O23S6 -5 Marvin 26.1 7 2026-09-22 +C07974 InChIKey FIAFUQMPZJWCLV-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +C07982 SMILE [Cl-].C[NH+](C)CCCN1c2ccccc2CCc2ccccc12 C19H25ClN2 0 Marvin 26.1 7 2026-09-22 +C07982 InChI InChI=1S/C19H24N2.ClH/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;/h3-6,8-11H,7,12-15H2,1-2H3;1H C19H25ClN2 0 Marvin 26.1 7 2026-09-22 +C07982 InChIKey XZZXIYZZBJDEEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07995 SMILE [Mg++].Oc1ccccc1C([O-])=O.Oc1ccccc1C([O-])=O C14H10MgO6 0 Marvin 26.1 7 2026-09-22 +C07995 InChI InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2 C14H10MgO6 0 Marvin 26.1 7 2026-09-22 +C07995 InChIKey MQHWFIOJQSCFNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C07996 SMILE CCC1=C(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)C[C@@H]2[NH+](CCc3cc(OC)c(OC)cc23)C1 C29H40N2O4 2 Marvin 26.1 7 2026-09-22 +C07996 InChI InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/p+2/t24-,25+/m1/s1 C29H40N2O4 2 Marvin 26.1 7 2026-09-22 +C07996 InChIKey XXLZPUYGHQWHRN-RPBOFIJWSA-P Marvin 26.1 7 2026-09-22 +C07997 SMILE NC(CCC[NH3+])(C(F)F)C([O-])=O C6H12F2N2O2 0 Marvin 26.1 7 2026-09-22 +C07997 InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) C6H12F2N2O2 0 Marvin 26.1 7 2026-09-22 +C07997 InChIKey VLCYCQAOQCDTCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C07999 SMILE [O-][N+](=O)c1ccc(\C=N\N2CCOC2=O)o1 C8H7N3O5 0 Marvin 26.1 7 2026-09-22 +C07999 InChI InChI=1S/C8H7N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-2,5H,3-4H2/b9-5+ C8H7N3O5 0 Marvin 26.1 7 2026-09-22 +C07999 InChIKey PLHJDBGFXBMTGZ-WEVVVXLNSA-N Marvin 26.1 7 2026-09-22 +C08001 SMILE OCC1CS[As](S1)c1ccc(NC2=[NH+]C(=N)NC(=[NH2+])[N-]2)cc1 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-22 +C08001 InChI InChI=1S/C12H14AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H4-,14,15,16,17,18,19)/q-1/p+2 C12H16AsN6OS2 1 Marvin 26.1 7 2026-09-22 +C08001 InChIKey GJDYLPNDAGBZNQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C08002 SMILE CC1CS(=O)(=O)CCN1\N=C\c1ccc(o1)[N+]([O-])=O C10H13N3O5S 0 Marvin 26.1 7 2026-09-22 +C08002 InChI InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10(18-9)13(14)15/h2-3,6,8H,4-5,7H2,1H3/b11-6+ C10H13N3O5S 0 Marvin 26.1 7 2026-09-22 +C08002 InChIKey ARFHIAQFJWUCFH-IZZDOVSWSA-N Marvin 26.1 7 2026-09-22 +C08005 SMILE CCN1N=NN(CC[NH+]2CCC(COC)(CC2)N(C(=O)CC)c2ccccc2)C1=O C21H33N6O3 1 Marvin 26.1 7 2026-09-22 +C08005 InChI InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3/p+1 C21H33N6O3 1 Marvin 26.1 7 2026-09-22 +C08005 InChIKey IDBPHNDTYPBSNI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08007 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-22 +C08007 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-22 +C08007 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-22 +C08010 SMILE C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc13)[C@@H]2[NH3+] C16H24NO 1 Marvin 26.1 7 2026-09-22 +C08010 InChI InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/p+1/t12-,15-,16+/m0/s1 C16H24NO 1 Marvin 26.1 7 2026-09-22 +C08010 InChIKey VTMVHDZWSFQSQP-VBNZEHGJSA-O Marvin 26.1 7 2026-09-22 +C08012 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH+](C)C)(c1ccccc1)c1ccccc1 C23H32NO2 1 Marvin 26.1 7 2026-09-22 +C08012 InChI InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/p+1/t18-,22-/m0/s1 C23H32NO2 1 Marvin 26.1 7 2026-09-22 +C08012 InChIKey XBMIVRRWGCYBTQ-AVRDEDQJSA-O Marvin 26.1 7 2026-09-22 +C08014 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc31 C17H24NO 1 Marvin 26.1 7 2026-09-22 +C08014 InChI InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/p+1/t14-,16+,17+/m0/s1 C17H24NO 1 Marvin 26.1 7 2026-09-22 +C08014 InChIKey JAQUASYNZVUNQP-USXIJHARSA-O Marvin 26.1 7 2026-09-22 +C08018 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C08018 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C08018 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-22 +C08019 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@]3(O)CCC4=O)ccc5O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C08019 InChI InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/p+1/t12-,15+,16+,17-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C08019 InChIKey UQCNKQCJZOAFTQ-ISWURRPUSA-O Marvin 26.1 7 2026-09-22 +C08021 SMILE CCC(=O)N(c1ccccc1)C1(CC[NH+](CCC(=O)OC)CC1)C(=O)OC C20H29N2O5 1 Marvin 26.1 7 2026-09-22 +C08021 InChI InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3/p+1 C20H29N2O5 1 Marvin 26.1 7 2026-09-22 +C08021 InChIKey ZTVQQQVZCWLTDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08022 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-22 +C08022 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-22 +C08022 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08024 SMILE COc1ccc2C[C@@H]3[C@@H]4CCC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C08024 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C08024 InChIKey LLPOLZWFYMWNKH-CMKMFDCUSA-O Marvin 26.1 7 2026-09-22 +C08026 SMILE [Cl-].COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22ClNO4 0 Marvin 26.1 7 2026-09-22 +C08026 InChI InChI=1S/C18H21NO4.ClH/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;/h3-4,13,16,21H,5-9H2,1-2H3;1H/t13-,16+,17+,18-;/m1./s1 C18H22ClNO4 0 Marvin 26.1 7 2026-09-22 +C08026 InChIKey MUZQPDBAOYKNLO-RKXJKUSZSA-N Marvin 26.1 7 2026-09-22 +C08027 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=C)CC[C@@]35O C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C08027 InChI InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/p+1/t16-,19+,20+,21-/m1/s1 C21H26NO3 1 Marvin 26.1 7 2026-09-22 +C08027 InChIKey WJBLNOPPDWQMCH-MBPVOVBZSA-O Marvin 26.1 7 2026-09-22 +C08029 SMILE [Cl-].C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-22 +C08029 InChI InChI=1S/C22H22N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31);1H/p-2/t10-,14-,15+,17+,22+;/m1./s1 C22H21ClN2O8 -2 Marvin 26.1 7 2026-09-22 +C08029 InChIKey VZQARNDJLLWXGL-CCHMMTNSSA-L Marvin 26.1 7 2026-09-22 +C08031 SMILE CCCCCCCCCCCCOS([O-])(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O C52H97NO18S 0 Marvin 26.1 7 2026-09-22 +C08031 InChI InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1 C52H97NO18S 0 Marvin 26.1 7 2026-09-22 +C08031 InChIKey AWMFUEJKWXESNL-JZBHMOKNSA-N Marvin 26.1 7 2026-09-22 +C08032 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-22 +C08032 InChI InChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/p-2/t31-,35?,37-,38+,39?,40+,43-,44+,45+/m1/s1 C53H65N9O10S -2 Marvin 26.1 7 2026-09-22 +C08032 InChIKey WTHRRGMBUAHGNI-MJWHERSYSA-L Marvin 26.1 7 2026-09-22 +C08033 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2[C@@H]1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O C34H50N4O9S 0 Marvin 26.1 7 2026-09-22 +C08033 InChI InChI=1S/C34H50N4O9S/c1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/b10-9+,12-11+,23-18+/t24-,25-,28-,31+,32-/m1/s1 C34H50N4O9S 0 Marvin 26.1 7 2026-09-22 +C08033 InChIKey SUYRLXYYZQTJHF-PSUTZUHDSA-N Marvin 26.1 7 2026-09-22 +C08034 SMILE CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(\O)=N/C\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc1nc(co1)C2=O.CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])C2CC(=O)C(CS[C@@H]3C[NH+]4CCC3CC4)CN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-22 +C08034 InChI InChI=1S/C53H67N9O10S.C34H50N4O9S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46;1-7-37(8-2)16-17-48(44,45)28-13-15-38-31(28)34(43)47-32(22(3)4)24(6)11-12-29(41)35-14-9-10-23(5)18-25(39)19-26(40)20-30-36-27(21-46-30)33(38)42/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65);9-12,18,21-22,24-25,28,31-32,39H,7-8,13-17,19-20H2,1-6H3,(H,35,41)/p-2/b;10-9+,12-11+,23-18+/t31-,35?,37-,38+,39?,40+,43-,44+,45+;24-,25-,28-,31?,32-/m11/s1 C87H115N13O19S2 -2 Marvin 26.1 7 2026-09-22 +C08034 InChIKey PPKJUHVNTMYXOD-HVWWIRKTSA-L Marvin 26.1 7 2026-09-22 +C08037 SMILE [Cl-].C[N+](C)([*])Cc1ccccc1 C9H13ClNR 0 Marvin 26.1 7 2026-09-22 +C08038 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-22 +C08038 InChI InChI=1S/C22H30Cl2N10.2C6H12O7/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*2-5,7-11H,1H2,(H,12,13)/p+2/t;2*2-,3-,4+,5-/m.11/s1 C34H56Cl2N10O14 2 Marvin 26.1 7 2026-09-22 +C08038 InChIKey YZIYKJHYYHPJIB-UUPCJSQJSA-P Marvin 26.1 7 2026-09-22 +C08039 SMILE [O-]c1c(Cl)cc(Cl)c(Cl)c1Cc1c([O-])c(Cl)cc(Cl)c1Cl C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-22 +C08039 InChI InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2/p-2 C13H4Cl6O2 -2 Marvin 26.1 7 2026-09-22 +C08039 InChIKey ACGUYXCXAPNIKK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08040 SMILE [K+].I[I-]I I3K 0 Marvin 26.1 7 2026-09-22 +C08040 InChI InChI=1S/I3.K/c1-3-2;/q-1;+1 I3K 0 Marvin 26.1 7 2026-09-22 +C08040 InChIKey DKNPRRRKHAEUMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08042 SMILE [O-]C(=[NH2+])N\N=C\c1ccc(o1)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +C08042 InChI InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+ C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +C08042 InChIKey IAIWVQXQOWNYOU-FPYGCLRLSA-N Marvin 26.1 7 2026-09-22 +C08046 SMILE [O-]S([O-])(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O15S 2 Marvin 26.1 7 2026-09-22 +C08046 InChI InChI=1S/C18H36N4O11.H2O4S/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17;1-5(2,3)4/h4-18,23-29H,1-3,19-22H2;(H2,1,2,3,4)/p+2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-;/m1./s1 C18H40N4O15S 2 Marvin 26.1 7 2026-09-22 +C08046 InChIKey OOYGSFOGFJDDHP-KMCOLRRFSA-P Marvin 26.1 7 2026-09-22 +C08050 SMILE Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-22 +C08050 InChI InChI=1S/C9H9N4O2S2/c1-6-11-12-9(16-6)13-17(14,15)8-4-2-7(10)3-5-8/h2-5H,10H2,1H3/q-1 C9H9N4O2S2 -1 Marvin 26.1 7 2026-09-22 +C08050 InChIKey IQWXRHQBRWRAEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08051 SMILE [Na+].CC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-22 +C08051 InChI InChI=1S/C8H10N2O3S.Na/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8;/h2-5H,9H2,1H3,(H,10,11);/q;+1/p-1 C8H9N2NaO3S 0 Marvin 26.1 7 2026-09-22 +C08051 InChIKey PQMSFAORUFMASU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08052 SMILE CCN1N=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C12H9N2O5 -1 Marvin 26.1 7 2026-09-22 +C08052 InChI InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)/p-1 C12H9N2O5 -1 Marvin 26.1 7 2026-09-22 +C08052 InChIKey VDUWPHTZYNWKRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08053 SMILE [Cl-].CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(N3CC[NH2+]C(C)C3)c(F)c12 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-22 +C08053 InChI InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H/p-1 C17H19ClF2N3O3 -1 Marvin 26.1 7 2026-09-22 +C08053 InChIKey KXEBLAPZMOQCKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08054 SMILE [Cl-].COc1c(N2CC3CCC[NH2+]C3C2)c(F)cc2C(=O)C(=CN(C3CC3)c12)C([O-])=O C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-22 +C08054 InChI InChI=1S/C21H24FN3O4.ClH/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24;/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28);1H/p-1 C21H24ClFN3O4 -1 Marvin 26.1 7 2026-09-22 +C08054 InChIKey IDIIJJHBXUESQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08055 SMILE [Na+].Nc1ccc(C([O-])=O)c(O)c1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-22 +C08055 InChI InChI=1S/C7H7NO3.Na/c8-4-1-2-5(7(10)11)6(9)3-4;/h1-3,9H,8H2,(H,10,11);/q;+1/p-1 C7H6NNaO3 0 Marvin 26.1 7 2026-09-22 +C08055 InChIKey FVVDKUPCWXUVNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08057 SMILE [NH3+][C@@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +C08057 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m1/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +C08057 InChIKey DYDCUQKUCUHJBH-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +C08059 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CC[NH+](CC4)C4CCCC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C47H64N4O12 0 Marvin 26.1 7 2026-09-22 +C08059 InChI InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1 C47H64N4O12 0 Marvin 26.1 7 2026-09-22 +C08059 InChIKey WDZCUPBHRAEYDL-GZAUEHORSA-N Marvin 26.1 7 2026-09-22 +C08060 SMILE c1ccc2c(c1)[nH]c1ccccc21 C12H9N 0 Marvin 26.1 7 2026-09-22 +C08060 InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C12H9N 0 Marvin 26.1 7 2026-09-22 +C08060 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08061 SMILE Nc1ccccc1-c1cccc(O)c1O C12H11NO2 0 Marvin 26.1 7 2026-09-22 +C08061 InChI InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C12H11NO2 0 Marvin 26.1 7 2026-09-22 +C08061 InChIKey WPDDFIBFWKUENN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08062 SMILE Nc1ccccc1C(=O)\C=C/C=C(/O)C([O-])=O C12H10NO4 -1 Marvin 26.1 7 2026-09-22 +C08062 InChI InChI=1S/C12H11NO4/c13-9-5-2-1-4-8(9)10(14)6-3-7-11(15)12(16)17/h1-7,15H,13H2,(H,16,17)/p-1/b6-3-,11-7+ C12H10NO4 -1 Marvin 26.1 7 2026-09-22 +C08062 InChIKey AFPIGEHQFVBSJA-TZFLZTJBSA-M Marvin 26.1 7 2026-09-22 +C08063 SMILE O=C1CCC(=O)CC1 C6H8O2 0 Marvin 26.1 7 2026-09-22 +C08063 InChI InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-22 +C08063 InChIKey DCZFGQYXRKMVFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08064 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-22 +C08064 InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-22 +C08064 InChIKey HGUVPEBGCAVWID-KETMJRJWSA-M Marvin 26.1 7 2026-09-22 +C08065 SMILE Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-22 +C08065 InChI InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2/p+1 C19H18Cl3N2S 1 Marvin 26.1 7 2026-09-22 +C08065 InChIKey SWLMUYACZKCSHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08066 SMILE [O-][N+]([O-])=O.Clc1ccc(CCC(Cn2cc[nH+]c2)Sc2c(Cl)cccc2Cl)cc1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-22 +C08066 InChI InChI=1S/C19H17Cl3N2S.NO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;/q;-1/p+1 C19H18Cl3N3O3S 0 Marvin 26.1 7 2026-09-22 +C08066 InChIKey USRJXFMVWJSSBF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08067 SMILE C[NH+](Cc1ccc(cc1)C(C)(C)C)Cc1cccc2ccccc12 C23H28N 1 Marvin 26.1 7 2026-09-22 +C08067 InChI InChI=1S/C23H27N/c1-23(2,3)21-14-12-18(13-15-21)16-24(4)17-20-10-7-9-19-8-5-6-11-22(19)20/h5-15H,16-17H2,1-4H3/p+1 C23H28N 1 Marvin 26.1 7 2026-09-22 +C08067 InChIKey ABJKWBDEJIDSJZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08068 SMILE Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-22 +C08068 InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2O 1 Marvin 26.1 7 2026-09-22 +C08068 InChIKey LEZWWPYKPKIXLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08069 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-22 +C08069 InChI InChI=1S/C18H15Cl3N2O.NO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;/q;-1/p+1 C18H16Cl3N3O4 0 Marvin 26.1 7 2026-09-22 +C08069 InChIKey OKHLIYJAUVITMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08070 SMILE [O-][N+]([O-])=O.Clc1ccc(COC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-22 +C08070 InChI InChI=1S/C18H14Cl4N2O.NO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;/q;-1/p+1 C18H15Cl4N3O4 0 Marvin 26.1 7 2026-09-22 +C08070 InChIKey WTYHETMSCLHETQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08071 SMILE C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22N 1 Marvin 26.1 7 2026-09-22 +C08071 InChI InChI=1S/C21H21N/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20/h2-15H,16-17H2,1H3/p+1/b11-8+ C21H22N 1 Marvin 26.1 7 2026-09-22 +C08071 InChIKey OZGNYLLQHRPOBR-DHZHZOJOSA-O Marvin 26.1 7 2026-09-22 +C08072 SMILE [Cl-].C[NH+](C\C=C\c1ccccc1)Cc1cccc2ccccc12 C21H22ClN 0 Marvin 26.1 7 2026-09-22 +C08072 InChI InChI=1S/C21H21N.ClH/c1-22(16-8-11-18-9-3-2-4-10-18)17-20-14-7-13-19-12-5-6-15-21(19)20;/h2-15H,16-17H2,1H3;1H/b11-8+; C21H22ClN 0 Marvin 26.1 7 2026-09-22 +C08072 InChIKey OLUNPKFOFGZHRT-YGCVIUNWSA-N Marvin 26.1 7 2026-09-22 +C08073 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-22 +C08073 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-22 +C08073 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-22 +C08074 SMILE Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-22 +C08074 InChI InChI=1S/C18H13Cl4N3O/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22/h1-8,11H,9-10H2/p+1/b24-18+ C18H14Cl4N3O 1 Marvin 26.1 7 2026-09-22 +C08074 InChIKey QRJJEGAJXVEBNE-HKOYGPOVSA-O Marvin 26.1 7 2026-09-22 +C08075 SMILE [O-][N+]([O-])=O.Clc1ccc(CO\N=C(/Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)c(Cl)c1 C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-22 +C08075 InChI InChI=1S/C18H13Cl4N3O.NO3/c19-13-2-1-12(16(21)7-13)10-26-24-18(9-25-6-5-23-11-25)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11H,9-10H2;/q;-1/p+1/b24-18+; C18H14Cl4N4O4 0 Marvin 26.1 7 2026-09-22 +C08075 InChIKey UXNNFNBWDNTYDI-NDUABGMUSA-O Marvin 26.1 7 2026-09-22 +C08076 SMILE Clc1ccc(CSC(Cn2cc[nH+]c2)c2ccc(Cl)cc2Cl)cc1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-22 +C08076 InChI InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/p+1 C18H16Cl3N2S 1 Marvin 26.1 7 2026-09-22 +C08076 InChIKey AFNXATANNDIXLG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08079 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-22 +C08079 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-22 +C08079 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-22 +C08080 SMILE CC(C)[NH+]1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3cncn3)(O2)c2ccc(Cl)cc2Cl)cc1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-22 +C08080 InChI InChI=1S/C26H31Cl2N5O3/c1-19(2)31-9-11-32(12-10-31)21-4-6-22(7-5-21)34-14-23-15-35-26(36-23,16-33-18-29-17-30-33)24-8-3-20(27)13-25(24)28/h3-8,13,17-19,23H,9-12,14-16H2,1-2H3/p+1/t23-,26-/m0/s1 C26H32Cl2N5O3 1 Marvin 26.1 7 2026-09-22 +C08080 InChIKey BLSQLHNBWJLIBQ-OZXSUGGESA-O Marvin 26.1 7 2026-09-22 +C08082 SMILE Clc1sccc1COC(Cn1cc[nH+]c1)c1ccc(Cl)cc1Cl C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +C08082 InChI InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/p+1 C16H14Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +C08082 InChIKey QXHHHPZILQDDPS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08086 SMILE CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-22 +C08086 InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/p-1/t21-,23-,24+/m0/s1 C25H34N3O6S -1 Marvin 26.1 7 2026-09-22 +C08086 InChIKey YMARZQAQMVYCKC-OEMFJLHTSA-M Marvin 26.1 7 2026-09-22 +C08087 SMILE CS([O-])(=O)=O.CC(C)Nc1cccnc1N1CCN(CC1)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2[nH]1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-22 +C08087 InChI InChI=1S/C22H28N6O3S.CH4O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20;1-5(2,3)4/h4-8,13-15,24-26H,9-12H2,1-3H3;1H3,(H,2,3,4)/p-1 C23H31N6O6S2 -1 Marvin 26.1 7 2026-09-22 +C08087 InChIKey MEPNHSOMXMALDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08088 SMILE [O-]C1=[NH+]c2ccc(Cl)cc2[C@@](O1)(C#CC1CC1)C(F)(F)F C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-22 +C08088 InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1 C14H9ClF3NO2 0 Marvin 26.1 7 2026-09-22 +C08088 InChIKey XPOQHMRABVBWPR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C08089 SMILE [O-]S([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C([O-])=N[C@@H]1[C@H](O)Cc2ccccc12 C36H45N5O8S -4 Marvin 26.1 7 2026-09-22 +C08089 InChI InChI=1S/C36H47N5O4.H2O4S/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43;1-5(2,3)4/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45);(H2,1,2,3,4)/p-4/t28-,29+,31+,32-,33+;/m1./s1 C36H45N5O8S -4 Marvin 26.1 7 2026-09-22 +C08089 InChIKey NUBQKPWHXMGDLP-BDEHJDMKSA-J Marvin 26.1 7 2026-09-22 +C08090 SMILE C\C=C(\C(=C\C)\c1ccc(O)cc1)/c1ccc(O)cc1 C18H18O2 0 Marvin 26.1 7 2026-09-22 +C08090 InChI InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+ C18H18O2 0 Marvin 26.1 7 2026-09-22 +C08090 InChIKey NFDFQCUYFHCNBW-SCGPFSFSSA-N Marvin 26.1 7 2026-09-22 +C08091 SMILE CS([O-])(=O)=O.Cc1c(O)cccc1C(O)=N[C@@H](CSc1ccccc1)[C@H](O)C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C([O-])=NC(C)(C)C C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-22 +C08091 InChI InChI=1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/p-1/t22-,23+,26-,27-,29+;/m0./s1 C33H48N3O7S2 -1 Marvin 26.1 7 2026-09-22 +C08091 InChIKey NQHXCOAXSHGTIA-SKXNDZRYSA-M Marvin 26.1 7 2026-09-22 +C08092 SMILE CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H28N2O4 0 Marvin 26.1 7 2026-09-22 +C08092 InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1 C16H28N2O4 0 Marvin 26.1 7 2026-09-22 +C08092 InChIKey VSZGPKBBMSAYNT-RRFJBIMHSA-N Marvin 26.1 7 2026-09-22 +C08093 SMILE OP([O-])([O-])=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)[O-])[C@@H]([NH3+])C1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-22 +C08093 InChI InChI=1S/C16H28N2O4.H3O4P/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-5(2,3)4/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);(H3,1,2,3,4)/p-2/t13-,14+,15+;/m0./s1 C16H29N2O8P -2 Marvin 26.1 7 2026-09-22 +C08093 InChIKey PGZUMBJQJWIWGJ-ONAKXNSWSA-L Marvin 26.1 7 2026-09-22 +C08094 SMILE [Cl-].CC([NH3+])C12CC3CC(CC(C3)C1)C2 C12H22ClN 0 Marvin 26.1 7 2026-09-22 +C08094 InChI InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H C12H22ClN 0 Marvin 26.1 7 2026-09-22 +C08094 InChIKey OZBDFBJXRJWNAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08095 SMILE CC([O-])=N[C@@H]1[C@@H](NC(N)=[NH2+])C=C(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C12H19N4O7 -1 Marvin 26.1 7 2026-09-22 +C08095 InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/p-1/t5-,6+,8+,9+,10+/m0/s1 C12H19N4O7 -1 Marvin 26.1 7 2026-09-22 +C08095 InChIKey ARAIBEBZBOPLMB-UFGQHTETSA-M Marvin 26.1 7 2026-09-22 +C08098 SMILE [Na+].Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-22 +C08098 InChI InChI=1S/C14H14N8O4S3.Na/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21;/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26);/q;+1/p-2/t9-,12-;/m1./s1 C14H12N8NaO4S3 -1 Marvin 26.1 7 2026-09-22 +C08098 InChIKey FLKYBGKDCCEQQM-WYUVZMMLSA-L Marvin 26.1 7 2026-09-22 +C08099 SMILE O.CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C08099 InChI InChI=1S/C16H17N3O4S.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H2/p-1/t10-,11-,15-;/m1./s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C08099 InChIKey AVGYWQBCYZHHPN-CYJZLJNKSA-M Marvin 26.1 7 2026-09-22 +C08100 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08100 InChI InChI=1S/C16H16N2O6S2.Na/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10;/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23);/q;+1/p-2/t12-,15-;/m1./s1 C16H14N2NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08100 InChIKey VUFGUVLLDPOSBC-XRZFDKQNSA-L Marvin 26.1 7 2026-09-22 +C08101 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08101 InChI InChI=1S/C17H17N3O6S2.Na/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11;/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25);/q;+1/p-2/t13-,16-;/m1./s1 C17H15N3NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08101 InChIKey VGEOUKPOQQEQSX-OALZAMAHSA-L Marvin 26.1 7 2026-09-22 +C08102 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](OC=O)c1ccccc1)C2=O)C([O-])=O C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08102 InChI InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-2/t12-,14-,17-;/m1./s1 C19H16N6NaO6S2 -1 Marvin 26.1 7 2026-09-22 +C08102 InChIKey ICZOIXFFVKYXOM-YCLOEFEOSA-L Marvin 26.1 7 2026-09-22 +C08103 SMILE CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-22 +C08103 InChI InChI=1S/C15H17N7O5S3/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25)/p-2/t13-,15+/m1/s1 C15H15N7O5S3 -2 Marvin 26.1 7 2026-09-22 +C08103 InChIKey SNBUBQHDYVFSQF-HIFRSBDPSA-L Marvin 26.1 7 2026-09-22 +C08104 SMILE [Na+].CO[C@]1(N=C([O-])CSCC#N)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-22 +C08104 InChI InChI=1S/C15H17N7O5S3.Na/c1-21-14(18-19-20-21)30-6-8-5-29-13-15(27-2,17-9(23)7-28-4-3-16)12(26)22(13)10(8)11(24)25;/h13H,4-7H2,1-2H3,(H,17,23)(H,24,25);/q;+1/p-2/t13-,15+;/m1./s1 C15H15N7NaO5S3 -1 Marvin 26.1 7 2026-09-22 +C08104 InChIKey BITQGIOJQWZUPL-PBCQUBLHSA-L Marvin 26.1 7 2026-09-22 +C08105 SMILE [Na+].[Na+].O[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3CS([O-])(=O)=O)=C(N2C1=O)C([O-])=O)c1ccccc1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-22 +C08105 InChI InChI=1S/C18H18N6O8S3.2Na/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32;;/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32);;/q;2*+1/p-3/t11-,13-,16-;;/m1../s1 C18H15N6Na2O8S3 -1 Marvin 26.1 7 2026-09-22 +C08105 InChIKey NAXFZVGOZUWLEP-RFXDPDBWSA-K Marvin 26.1 7 2026-09-22 +C08106 SMILE [Na+].CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-22 +C08106 InChI InChI=1S/C16H17N3O7S2.Na/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19;/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22);/q;+1/p-3/t14-,16+;/m1./s1 C16H14N3NaO7S2 -2 Marvin 26.1 7 2026-09-22 +C08106 InChIKey GNWUOVJNSFPWDD-XMZRARIVSA-K Marvin 26.1 7 2026-09-22 +C08107 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C(=O)OC(C)OC(C)=O)\c1ccco1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-22 +C08107 InChI InChI=1S/C20H22N4O10S/c1-9(25)33-10(2)34-19(28)15-11(7-32-20(21)29)8-35-18-14(17(27)24(15)18)22-16(26)13(23-30-3)12-5-4-6-31-12/h4-6,10,14,18H,7-8H2,1-3H3,(H2,21,29)(H,22,26)/p-2/b23-13-/t10?,14-,18-/m1/s1 C20H20N4O10S -2 Marvin 26.1 7 2026-09-22 +C08107 InChIKey KEJCWVGMRLCZQQ-YJBYXUATSA-L Marvin 26.1 7 2026-09-22 +C08108 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O)\c1ccco1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-22 +C08108 InChI InChI=1S/C16H16N4O8S.Na/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20;/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24);/q;+1/p-3/b19-9-;/t10-,14-;/m1./s1 C16H13N4NaO8S -2 Marvin 26.1 7 2026-09-22 +C08108 InChIKey URDOHUPGIOGTKV-JTBFTWTJSA-K Marvin 26.1 7 2026-09-22 +C08109 SMILE O.[NH3+][C@@H](C([O-])=N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-22 +C08109 InChI InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/p-1/t10-,11-,12+;/m1./s1 C16H17ClN3O5 -1 Marvin 26.1 7 2026-09-22 +C08109 InChIKey GPYKKBAAPVOCIW-HSASPSRMSA-M Marvin 26.1 7 2026-09-22 +C08110 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C08110 InChI InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/p-1/b18-7-/t8-,12-/m1/s1 C14H12N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C08110 InChIKey RTXOFQZKPXMALH-GHXIOONMSA-M Marvin 26.1 7 2026-09-22 +C08111 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-22 +C08111 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-22 +C08111 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-22 +C08112 SMILE [Na+].CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C([O-])=O)c2ccc(O)cc2)C(=O)C1=O C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-22 +C08112 InChI InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-3/t15-,16-,22-;/m1./s1 C25H24N9NaO8S2 -2 Marvin 26.1 7 2026-09-22 +C08112 InChIKey NCFTXMQPRQZFMZ-WERGMSTESA-K Marvin 26.1 7 2026-09-22 +C08113 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-22 +C08113 InChI InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14-;/m1./s1 C16H16N5NaO7S2 0 Marvin 26.1 7 2026-09-22 +C08113 InChIKey AZZMGZXNTDTSME-JUZDKLSSSA-M Marvin 26.1 7 2026-09-22 +C08114 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C([O-])=O C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-22 +C08114 InChI InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/p-1/b19-8-/t9-,13-/m1/s1 C15H16N5O6S2 -1 Marvin 26.1 7 2026-09-22 +C08114 InChIKey WYUSVOMTXWRGEK-HBWVYFAYSA-M Marvin 26.1 7 2026-09-22 +C08115 SMILE COCC1=C(N2[C@H](SC1)[C@H](\N=C(/[O-])\C(=N/OC)\C1=CSC(=[NH2+])N1)C2=O)C(=O)OC(C)OC(=O)OC(C)C C21H27N5O9S2 0 Marvin 26.1 7 2026-09-22 +C08115 InChI InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)/b25-13-/t10?,14-,18-/m1/s1 C21H27N5O9S2 0 Marvin 26.1 7 2026-09-22 +C08115 InChIKey LTINZAODLRIQIX-FBXRGJNPSA-N Marvin 26.1 7 2026-09-22 +C08117 SMILE [O-]C(=O)C\C=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-22 +C08117 InChI InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/p-2/b6-1-/t10-,13-/m1/s1 C15H12N4O6S2 -2 Marvin 26.1 7 2026-09-22 +C08117 InChIKey UNJFKXSSGBWRBZ-BJCIPQKHSA-L Marvin 26.1 7 2026-09-22 +C08118 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-22 +C08118 InChI InChI=1S/C13H13N5O5S2.Na/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18;/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22);/q;+1/p-1/b17-7-;/t8-,11-;/m1./s1 C13H12N5NaO5S2 0 Marvin 26.1 7 2026-09-22 +C08118 InChIKey ADLFUPFRVXCDMO-LIGXYSTNSA-M Marvin 26.1 7 2026-09-22 +C08122 SMILE CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27N3O7S 0 Marvin 26.1 7 2026-09-22 +C08122 InChI InChI=1S/C21H27N3O7S/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25)/t11?,13-,14-,15+,18-/m1/s1 C21H27N3O7S 0 Marvin 26.1 7 2026-09-22 +C08122 InChIKey PFOLLRNADZZWEX-FFGRCDKISA-N Marvin 26.1 7 2026-09-22 +C08123 SMILE [Cl-].CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-22 +C08123 InChI InChI=1S/C21H27N3O7S.ClH/c1-5-29-20(28)31-11(2)30-19(27)15-21(3,4)32-18-14(17(26)24(15)18)23-16(25)13(22)12-9-7-6-8-10-12;/h6-11,13-15,18H,5,22H2,1-4H3,(H,23,25);1H/p-1/t11?,13-,14-,15+,18-;/m1./s1 C21H27ClN3O7S -1 Marvin 26.1 7 2026-09-22 +C08123 InChIKey IWVTXAGTHUECPN-ANBBSHPLSA-M Marvin 26.1 7 2026-09-22 +C08124 SMILE [Na+].CCOc1ccc2ccccc2c1C(O)=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-22 +C08124 InChI InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23;/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1/t15-,16+,19-;/m1./s1 C21H21N2NaO5S 0 Marvin 26.1 7 2026-09-22 +C08124 InChIKey AYAPZOUDXCDGIF-FRFVDRIFSA-M Marvin 26.1 7 2026-09-22 +C08126 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C08126 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C08126 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +C08127 SMILE C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1C[C@@H](O)C[C@H](O)C1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C08127 InChI InChI=1S/C27H44O3/c1-18(8-9-19(2)26(3,4)30)24-12-13-25-21(7-6-14-27(24,25)5)11-10-20-15-22(28)17-23(29)16-20/h8-11,18-19,22-25,28-30H,6-7,12-17H2,1-5H3/b9-8+,21-11+/t18-,19+,22-,23-,24-,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C08127 InChIKey BPKAHTKRCLCHEA-UBFJEZKGSA-N Marvin 26.1 7 2026-09-22 +C08129 SMILE [Ca++].OC([O-])=O CHCaO3 1 Marvin 26.1 7 2026-09-22 +C08129 InChI InChI=1S/CH2O3.Ca/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHCaO3 1 Marvin 26.1 7 2026-09-22 +C08129 InChIKey VTYYLEPIZMXCLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08130 SMILE [Cl-].[Cl-].[Ca++] CaCl2 0 Marvin 26.1 7 2026-09-22 +C08130 InChI InChI=1S/Ca.2ClH/h;2*1H/q+2;;/p-2 CaCl2 0 Marvin 26.1 7 2026-09-22 +C08130 InChIKey UXVMQQNJUSDDNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08133 SMILE [Ca++].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C12H22CaO14 0 Marvin 26.1 7 2026-09-22 +C08133 InChI InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12H22CaO14 0 Marvin 26.1 7 2026-09-22 +C08133 InChIKey NEEHYRZPVYRGPP-IYEMJOQQSA-L Marvin 26.1 7 2026-09-22 +C08136 SMILE [Ca++].[Ca++].[Ca++].OP([O-])([O-])=O.OP([O-])([O-])=O H2Ca3O8P2 2 Marvin 26.1 7 2026-09-22 +C08136 InChI InChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-4 H2Ca3O8P2 2 Marvin 26.1 7 2026-09-22 +C08136 InChIKey QORWJWZARLRLPR-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C08141 SMILE OP([O-])(=O)C(Sc1ccc(Cl)cc1)P(O)([O-])=O C7H7ClO6P2S -2 Marvin 26.1 7 2026-09-22 +C08141 InChI InChI=1S/C7H9ClO6P2S/c8-5-1-3-6(4-2-5)17-7(15(9,10)11)16(12,13)14/h1-4,7H,(H2,9,10,11)(H2,12,13,14)/p-2 C7H7ClO6P2S -2 Marvin 26.1 7 2026-09-22 +C08141 InChIKey DKJJVAGXPKPDRL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08142 SMILE [F-].[Na+] FNa 0 Marvin 26.1 7 2026-09-22 +C08142 InChI InChI=1S/FH.Na/h1H;/q;+1/p-1 FNa 0 Marvin 26.1 7 2026-09-22 +C08142 InChIKey PUZPDOWCWNUUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08145 SMILE CC\C(=C(\CC)c1ccc(OP([O-])([O-])=O)cc1)c1ccc(OP(O)([O-])=O)cc1 C18H19O8P2 -3 Marvin 26.1 7 2026-09-22 +C08145 InChI InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/p-3/b18-17+ C18H19O8P2 -3 Marvin 26.1 7 2026-09-22 +C08145 InChIKey NLORYLAYLIXTID-ISLYRVAYSA-K Marvin 26.1 7 2026-09-22 +C08146 SMILE CC([O-])=NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1 C16H19FN3O4 -1 Marvin 26.1 7 2026-09-22 +C08146 InChI InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/p-1/t13-/m0/s1 C16H19FN3O4 -1 Marvin 26.1 7 2026-09-22 +C08146 InChIKey TYZROVQLWOKYKF-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +C08148 SMILE CCCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C27H40O4 0 Marvin 26.1 7 2026-09-22 +C08148 InChI InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 C27H40O4 0 Marvin 26.1 7 2026-09-22 +C08148 InChIKey DOMWKUIIPQCAJU-LJHIYBGHSA-N Marvin 26.1 7 2026-09-22 +C08149 SMILE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C21H28O2 0 Marvin 26.1 7 2026-09-22 +C08149 InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +C08149 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N Marvin 26.1 7 2026-09-22 +C08150 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 C24H34O4 0 Marvin 26.1 7 2026-09-22 +C08150 InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 C24H34O4 0 Marvin 26.1 7 2026-09-22 +C08150 InChIKey PSGAAPLEWMOORI-PEINSRQWSA-N Marvin 26.1 7 2026-09-22 +C08151 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C24H32O4 0 Marvin 26.1 7 2026-09-22 +C08151 InChI InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 C24H32O4 0 Marvin 26.1 7 2026-09-22 +C08151 InChIKey RQZAXGRLVPAYTJ-GQFGMJRRSA-N Marvin 26.1 7 2026-09-22 +C08152 SMILE CC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C C22H28O3 0 Marvin 26.1 7 2026-09-22 +C08152 InChI InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 C22H28O3 0 Marvin 26.1 7 2026-09-22 +C08152 InChIKey IMONTRJLAWHYGT-ZCPXKWAGSA-N Marvin 26.1 7 2026-09-22 +C08153 SMILE CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C21H28O2 0 Marvin 26.1 7 2026-09-22 +C08153 InChI InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +C08153 InChIKey WWYNJERNGUHSAO-XUDSTZEESA-N Marvin 26.1 7 2026-09-22 +C08154 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C C28H44O3 0 Marvin 26.1 7 2026-09-22 +C08154 InChI InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1 C28H44O3 0 Marvin 26.1 7 2026-09-22 +C08154 InChIKey JKWKMORAXJQQSR-MOPIKTETSA-N Marvin 26.1 7 2026-09-22 +C08155 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 C27H34O3 0 Marvin 26.1 7 2026-09-22 +C08155 InChI InChI=1S/C27H34O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,17,21-25H,7-16H2,1H3/t21-,22+,23+,24-,25-,27-/m0/s1 C27H34O3 0 Marvin 26.1 7 2026-09-22 +C08155 InChIKey UBWXUGDQUBIEIZ-QNTYDACNSA-N Marvin 26.1 7 2026-09-22 +C08156 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 C27H40O3 0 Marvin 26.1 7 2026-09-22 +C08156 InChI InChI=1S/C27H40O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h17-18,21-24H,3-16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1 C27H40O3 0 Marvin 26.1 7 2026-09-22 +C08156 InChIKey HPFVBGJFAYZEBE-ZLQWOROUSA-N Marvin 26.1 7 2026-09-22 +C08157 SMILE CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C26H40O3 0 Marvin 26.1 7 2026-09-22 +C08157 InChI InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 C26H40O3 0 Marvin 26.1 7 2026-09-22 +C08157 InChIKey VOCBWIIFXDYGNZ-IXKNJLPQSA-N Marvin 26.1 7 2026-09-22 +C08158 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O3 0 Marvin 26.1 7 2026-09-22 +C08158 InChI InChI=1S/C22H32O3/c1-4-20(24)25-19-8-7-17-16-6-5-14-13-15(23)9-11-21(14,2)18(16)10-12-22(17,19)3/h13,16-19H,4-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1 C22H32O3 0 Marvin 26.1 7 2026-09-22 +C08158 InChIKey PDMMFKSKQVNJMI-BLQWBTBKSA-N Marvin 26.1 7 2026-09-22 +C08159 SMILE CC(C)(C#N)c1cc(Cn2cncn2)cc(c1)C(C)(C)C#N C17H19N5 0 Marvin 26.1 7 2026-09-22 +C08159 InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 C17H19N5 0 Marvin 26.1 7 2026-09-22 +C08159 InChIKey YBBLVLTVTVSKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08160 SMILE CC(O)(CS(=O)(=O)c1ccc(F)cc1)C([O-])=[NH+]c1ccc(C#N)c(c1)C(F)(F)F C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-22 +C08160 InChI InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 C18H14F4N2O4S 0 Marvin 26.1 7 2026-09-22 +C08160 InChIKey LKJPYSCBVHEWIU-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +C08161 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC[NH+](CC)CCOc1ccc(cc1)C(=C(/Cl)c1ccccc1)\c1ccccc1 C32H34ClNO8 -2 Marvin 26.1 7 2026-09-22 +C08161 InChI InChI=1S/C26H28ClNO.C6H8O7/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,3-4,19-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-2/b26-25-; C32H34ClNO8 -2 Marvin 26.1 7 2026-09-22 +C08161 InChIKey PYTMYKVIJXPNBD-OQKDUQJOSA-L Marvin 26.1 7 2026-09-22 +C08162 SMILE C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C20H24O2 0 Marvin 26.1 7 2026-09-22 +C08162 InChI InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 C20H24O2 0 Marvin 26.1 7 2026-09-22 +C08162 InChIKey BFYIZQONLCFLEV-DAELLWKTSA-N Marvin 26.1 7 2026-09-22 +C08163 SMILE N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)n1cncn1 C17H11N5 0 Marvin 26.1 7 2026-09-22 +C08163 InChI InChI=1S/C17H11N5/c18-9-13-1-5-15(6-2-13)17(22-12-20-11-21-22)16-7-3-14(10-19)4-8-16/h1-8,11-12,17H C17H11N5 0 Marvin 26.1 7 2026-09-22 +C08163 InChIKey HPJKCIUCZWXJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08164 SMILE CC1(C)N=C([O-])N(C1=O)c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-22 +C08164 InChI InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)/p-1 C12H9F3N3O4 -1 Marvin 26.1 7 2026-09-22 +C08164 InChIKey XWXYUMMDTVBTOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08166 SMILE C[NH+](C)CCOc1ccc(cc1)C(=C(\CCCl)c1ccccc1)\c1ccccc1 C26H29ClNO 1 Marvin 26.1 7 2026-09-22 +C08166 InChI InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/p+1/b26-25- C26H29ClNO 1 Marvin 26.1 7 2026-09-22 +C08166 InChIKey XFCLJVABOIYOMF-QPLCGJKRSA-O Marvin 26.1 7 2026-09-22 +C08169 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-22 +C08169 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-22 +C08169 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08171 SMILE [Na+].[O-]C(=O)c1ccccc1[S-] C7H4NaO2S -1 Marvin 26.1 7 2026-09-22 +C08171 InChI InChI=1S/C7H6O2S.Na/c8-7(9)5-3-1-2-4-6(5)10;/h1-4,10H,(H,8,9);/q;+1/p-2 C7H4NaO2S -1 Marvin 26.1 7 2026-09-22 +C08171 InChIKey HBAIZOJDXAXWHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08173 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C23H30O6 0 Marvin 26.1 7 2026-09-22 +C08173 InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 C23H30O6 0 Marvin 26.1 7 2026-09-22 +C08173 InChIKey ITRJWOMZKQRYTA-RFZYENFJSA-N Marvin 26.1 7 2026-09-22 +C08174 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C08174 InChI InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C08174 InChIKey AKUJBENLRBOFTD-RPRRAYFGSA-N Marvin 26.1 7 2026-09-22 +C08175 SMILE [Na+].[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP([O-])([O-])=O C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-22 +C08175 InChI InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;/m1../s1 C22H28FNa2O8P 0 Marvin 26.1 7 2026-09-22 +C08175 InChIKey PLCQGRYPOISRTQ-FCJDYXGNSA-L Marvin 26.1 7 2026-09-22 +C08176 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1 C29H42O6 0 Marvin 26.1 7 2026-09-22 +C08176 InChI InChI=1S/C29H42O6/c1-27-13-11-20(30)15-19(27)8-9-21-22-12-14-29(34,28(22,2)16-23(31)26(21)27)24(32)17-35-25(33)10-7-18-5-3-4-6-18/h15,18,21-23,26,31,34H,3-14,16-17H2,1-2H3/t21-,22-,23-,26+,27-,28-,29-/m0/s1 C29H42O6 0 Marvin 26.1 7 2026-09-22 +C08176 InChIKey DLVOSEUFIRPIRM-KAQKJVHQSA-N Marvin 26.1 7 2026-09-22 +C08178 SMILE [Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33NaO8 0 Marvin 26.1 7 2026-09-22 +C08178 InChI InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1 C25H33NaO8 0 Marvin 26.1 7 2026-09-22 +C08178 InChIKey HHZQLQREDATOBM-CODXZCKSSA-M Marvin 26.1 7 2026-09-22 +C08179 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12 C24H32O6 0 Marvin 26.1 7 2026-09-22 +C08179 InChI InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 C24H32O6 0 Marvin 26.1 7 2026-09-22 +C08179 InChIKey PLBHSZGDDKCEHR-LFYFAGGJSA-N Marvin 26.1 7 2026-09-22 +C08180 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H30O6 0 Marvin 26.1 7 2026-09-22 +C08180 InChI InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H30O6 0 Marvin 26.1 7 2026-09-22 +C08180 InChIKey LRJOMUJRLNCICJ-JZYPGELDSA-N Marvin 26.1 7 2026-09-22 +C08182 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H38O6 0 Marvin 26.1 7 2026-09-22 +C08182 InChI InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 C27H38O6 0 Marvin 26.1 7 2026-09-22 +C08182 InChIKey HUMXXHTVHHLNRO-KAJVQRHHSA-N Marvin 26.1 7 2026-09-22 +C08183 SMILE CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C08183 InChI InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C08183 InChIKey YNDXUCZADRHECN-JNQJZLCISA-N Marvin 26.1 7 2026-09-22 +C08184 SMILE CC(=O)OCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)OC(C)=O C25H31FO8 0 Marvin 26.1 7 2026-09-22 +C08184 InChI InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 C25H31FO8 0 Marvin 26.1 7 2026-09-22 +C08184 InChIKey XGMPVBXKDAHORN-RBWIMXSLSA-N Marvin 26.1 7 2026-09-22 +C08185 SMILE CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C C30H41FO7 0 Marvin 26.1 7 2026-09-22 +C08185 InChI InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3/t19-,20-,21-,23+,27-,28-,29-,30+/m0/s1 C30H41FO7 0 Marvin 26.1 7 2026-09-22 +C08185 InChIKey TZIZWYVVGLXXFV-FLRHRWPCSA-N Marvin 26.1 7 2026-09-22 +C08186 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-22 +C08186 InChI InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-22 +C08186 InChIKey SYWHXTATXSMDSB-GSLJADNHSA-N Marvin 26.1 7 2026-09-22 +C08187 SMILE CC[NH+]=C([O-])N(CCC[NH+](C)C)C(=O)[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](CC=C)C1 C26H39N5O2 2 Marvin 26.1 7 2026-09-22 +C08187 InChI InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/p+2/t19-,21-,23-/m1/s1 C26H39N5O2 2 Marvin 26.1 7 2026-09-22 +C08187 InChIKey KORNTPPJEAJQIU-KJXAQDMKSA-P Marvin 26.1 7 2026-09-22 +C08192 SMILE CCC(C)C(N=C([O-])C(C)N=C([O-])C(CC(O)=O)N=C([O-])C(C)N=C([O-])C([NH3+])Cc1ccc(O)cc1)C([O-])=NC(Cc1ccccc1)C([O-])=NC(C(C)O)C([O-])=NC(CC([O-])=N)C([O-])=NC(CO)C(O)=NC(Cc1ccc(O)cc1)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=NC(CCC([O-])=N)C([O-])=NC(CC(C)C)C([O-])=NC(CO)C([O-])=NC(C)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=O)C([O-])=NC(C(C)CC)C([O-])=NC(CCSC)C([O-])=NC(CO)C([O-])=NC(CCCNC(N)=[NH2+])C(O)=N C149H221N44O42S -25 Marvin 26.1 7 2026-09-22 +C08192 InChI InChI=1S/C149H246N44O42S/c1-20-77(13)116(191-122(211)81(17)168-132(221)104(66-113(204)205)178-121(210)79(15)167-123(212)88(152)62-84-39-43-86(198)44-40-84)145(234)185-102(63-83-32-23-22-24-33-83)138(227)193-118(82(18)197)146(235)186-103(65-111(155)202)137(226)189-108(71-196)142(231)182-101(64-85-41-45-87(199)46-42-85)136(225)175-93(38-31-56-165-149(161)162)126(215)174-91(35-26-28-53-151)131(220)190-115(76(11)12)143(232)184-97(58-72(3)4)124(213)166-68-112(203)170-94(47-49-109(153)200)128(217)180-100(61-75(9)10)135(224)188-106(69-194)140(229)169-80(16)120(209)172-92(37-30-55-164-148(159)160)125(214)173-90(34-25-27-52-150)127(216)179-99(60-74(7)8)134(223)181-98(59-73(5)6)133(222)176-95(48-50-110(154)201)129(218)183-105(67-114(206)207)139(228)192-117(78(14)21-2)144(233)177-96(51-57-236-19)130(219)187-107(70-195)141(230)171-89(119(156)208)36-29-54-163-147(157)158/h22-24,32-33,39-46,72-82,88-108,115-118,194-199H,20-21,25-31,34-38,47-71,150-152H2,1-19H3,(H2,153,200)(H2,154,201)(H2,155,202)(H2,156,208)(H,166,213)(H,167,212)(H,168,221)(H,169,229)(H,170,203)(H,171,230)(H,172,209)(H,173,214)(H,174,215)(H,175,225)(H,176,222)(H,177,233)(H,178,210)(H,179,216)(H,180,217)(H,181,223)(H,182,231)(H,183,218)(H,184,232)(H,185,234)(H,186,235)(H,187,219)(H,188,224)(H,189,226)(H,190,220)(H,191,211)(H,192,228)(H,193,227)(H,204,205)(H,206,207)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/p-25 C149H221N44O42S -25 Marvin 26.1 7 2026-09-22 +C08192 InChIKey WGWPRVFKDLAUQJ-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +C08193 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 +C08193 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 +C08193 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-22 +C08195 SMILE C[NH+](C)CCOC(=O)COc1ccc(Cl)cc1 C12H17ClNO3 1 Marvin 26.1 7 2026-09-22 +C08195 InChI InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3/p+1 C12H17ClNO3 1 Marvin 26.1 7 2026-09-22 +C08195 InChIKey XZTYGFHCIAKPGJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08197 SMILE [Br-].CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C12H19BrN2O2 0 Marvin 26.1 7 2026-09-22 +C08197 InChI InChI=1S/C12H19N2O2.BrH/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;/h6-9H,1-5H3;1H/q+1;/p-1 C12H19BrN2O2 0 Marvin 26.1 7 2026-09-22 +C08197 InChIKey LULNWZDBKTWDGK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08200 SMILE COS([O-])(=O)=O.CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C C13H22N2O6S 0 Marvin 26.1 7 2026-09-22 +C08200 InChI InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1 C13H22N2O6S 0 Marvin 26.1 7 2026-09-22 +C08200 InChIKey OSZNNLWOYWAHSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08201 SMILE [Cl-].CC(=O)OCC[N+](C)(C)C C7H16ClNO2 0 Marvin 26.1 7 2026-09-22 +C08201 InChI InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 C7H16ClNO2 0 Marvin 26.1 7 2026-09-22 +C08201 InChIKey JUGOREOARAHOCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08202 SMILE [Cl-].CC(C[N+](C)(C)C)OC([O-])=N C7H16ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C08202 InChI InChI=1S/C7H16N2O2.ClH/c1-6(11-7(8)10)5-9(2,3)4;/h6H,5H2,1-4H3,(H-,8,10);1H/p-1 C7H16ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C08202 InChIKey XXRMYXBSBOVVBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08211 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C28H44O2 0 Marvin 26.1 7 2026-09-22 +C08211 InChI InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1 C28H44O2 0 Marvin 26.1 7 2026-09-22 +C08211 InChIKey HKXBNHCUPKIYDM-CGMHZMFXSA-N Marvin 26.1 7 2026-09-22 +C08212 SMILE [Na+].[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NNaO4 1 Marvin 26.1 7 2026-09-22 +C08212 InChI InChI=1S/C15H11I4NO4.Na/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23;/h1-2,4-5,12,21H,3,20H2,(H,22,23);/q;+1/t12-;/m0./s1 C15H11I4NNaO4 1 Marvin 26.1 7 2026-09-22 +C08212 InChIKey YDTFRJLNMPSCFM-YDALLXLXSA-N Marvin 26.1 7 2026-09-22 +C08217 SMILE CCC(Cc1c(I)cc(I)c(N)c1I)C([O-])=O C11H11I3NO2 -1 Marvin 26.1 7 2026-09-22 +C08217 InChI InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/p-1 C11H11I3NO2 -1 Marvin 26.1 7 2026-09-22 +C08217 InChIKey OIRFJRBSRORBCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08219 SMILE [K+].[I-] IK 0 Marvin 26.1 7 2026-09-22 +C08219 InChI InChI=1S/HI.K/h1H;/q;+1/p-1 IK 0 Marvin 26.1 7 2026-09-22 +C08219 InChIKey NLKNQRATVPKPDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08228 SMILE [Cl-].CC(C)(C)[NH2+]C[C@H](O)COc1cccc2C(=O)CCCc12 C17H26ClNO3 0 Marvin 26.1 7 2026-09-22 +C08228 InChI InChI=1S/C17H25NO3.ClH/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20;/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3;1H/t12-;/m0./s1 C17H26ClNO3 0 Marvin 26.1 7 2026-09-22 +C08228 InChIKey DNTDOBSIBZKFCP-YDALLXLXSA-N Marvin 26.1 7 2026-09-22 +C08230 SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])C2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +C08230 InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +C08230 InChIKey YOZNUFWCRFCGIH-UVKKECPRSA-L Marvin 26.1 7 2026-09-22 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InChI=1S/C36H62O31/c37-1-8-14(40)20(46)25(51)31(61-8)57-3-10-15(41)21(47)26(52)32(62-10)58-4-11-16(42)22(48)27(53)33(63-11)59-5-12-17(43)23(49)28(54)34(64-12)60-6-13-18(44)24(50)29(55)35(65-13)67-36(7-39)30(56)19(45)9(2-38)66-36/h8-35,37-56H,1-7H2/t8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+/m1/s1 C36H62O31 0 Marvin 26.1 7 2026-09-22 +C08238 InChIKey NCIHJQNXRKJRMJ-HKJJPIHFSA-N Marvin 26.1 7 2026-09-22 +C08239 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +C08239 InChI InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +C08239 InChIKey MUPFEKGTMRGPLJ-WSCXOGSTSA-N Marvin 26.1 7 2026-09-22 +C08240 SMILE 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InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-2,5,7H,3-4H2,(H,8,9)/t5-/m0/s1 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C08268 InChIKey YCQPUTODZKESPK-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C08269 SMILE C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +C08269 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +C08269 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +C08270 SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-22 +C08270 InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-22 +C08270 InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C08271 SMILE [NH3+][C@@H](CCC([O-])=NC1(O)CC1)C([O-])=O C8H13N2O4 -1 Marvin 26.1 7 2026-09-22 +C08271 InChI InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-/m0/s1 C8H13N2O4 -1 Marvin 26.1 7 2026-09-22 +C08271 InChIKey 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CSCCC([O-])=O C4H7O2S -1 Marvin 26.1 7 2026-09-22 +C08276 InChI InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-22 +C08276 InChIKey CAOMCZAIALVUPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08277 SMILE [O-]C(=O)CCCCCCCCC([O-])=O C10H16O4 -2 Marvin 26.1 7 2026-09-22 +C08277 InChI InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)/p-2 C10H16O4 -2 Marvin 26.1 7 2026-09-22 +C08277 InChIKey CXMXRPHRNRROMY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08278 SMILE [O-]C(=O)CCCCCCC([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-22 +C08278 InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 C8H12O4 -2 Marvin 26.1 7 2026-09-22 +C08278 InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08279 SMILE C\C=C(/C)C([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-22 +C08279 InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ C5H7O2 -1 Marvin 26.1 7 2026-09-22 +C08279 InChIKey UIERETOOQGIECD-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +C08280 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](C[C@@H]1CC1=C)C([O-])=O)C([O-])=O C12H16N2O5 -2 Marvin 26.1 7 2026-09-22 +C08280 InChI InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t7-,8-,9-/m0/s1 C12H16N2O5 -2 Marvin 26.1 7 2026-09-22 +C08280 InChIKey UYDZYCPIQSRXKU-CIUDSAMLSA-L Marvin 26.1 7 2026-09-22 +C08281 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O2 -1 Marvin 26.1 7 2026-09-22 +C08281 InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 C22H43O2 -1 Marvin 26.1 7 2026-09-22 +C08281 InChIKey UKMSUNONTOPOIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08282 SMILE [O-]C(=O)CCCCCCCCCCCC[C@H]1CCC=C1 C18H31O2 -1 Marvin 26.1 7 2026-09-22 +C08282 InChI InChI=1S/C18H32O2/c19-18(20)16-10-8-6-4-2-1-3-5-7-9-13-17-14-11-12-15-17/h11,14,17H,1-10,12-13,15-16H2,(H,19,20)/p-1/t17-/m1/s1 C18H31O2 -1 Marvin 26.1 7 2026-09-22 +C08282 InChIKey XMVQWNRDPAAMJB-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +C08283 SMILE C[N+]1(C)CCCCC1C([O-])=O C8H15NO2 0 Marvin 26.1 7 2026-09-22 +C08283 InChI InChI=1S/C8H15NO2/c1-9(2)6-4-3-5-7(9)8(10)11/h7H,3-6H2,1-2H3 C8H15NO2 0 Marvin 26.1 7 2026-09-22 +C08283 InChIKey XULZWQRXYTVUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08284 SMILE NC(=[NH2+])NCC(O)C[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C08284 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3?,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C08284 InChIKey OPCBKDJCJYBGTQ-BKLSDQPFSA-O Marvin 26.1 7 2026-09-22 +C08285 SMILE OCCCCCCC(O)CCCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-22 +C08285 InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-22 +C08285 InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08286 SMILE NC(=[NH2+])NCC[C@@H](O)C[C@H]([NH3+])C([O-])=O C7H17N4O3 1 Marvin 26.1 7 2026-09-22 +C08286 InChI InChI=1S/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-,5+/m1/s1 C7H17N4O3 1 Marvin 26.1 7 2026-09-22 +C08286 InChIKey UFBPWFODSIJGPL-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +C08287 SMILE [NH3+][C@@H](C[C@@H]1CC1=C)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-22 +C08287 InChI InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1 C7H11NO2 0 Marvin 26.1 7 2026-09-22 +C08287 InChIKey OOJZCXFXPZGUBJ-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +C08288 SMILE NC(=[NH2+])CCCC[C@H]([NH3+])C([O-])=O C7H16N3O2 1 Marvin 26.1 7 2026-09-22 +C08288 InChI InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/m0/s1 C7H16N3O2 1 Marvin 26.1 7 2026-09-22 +C08288 InChIKey SILQDLDAWPQMEL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C08289 SMILE [NH3+][C@@H](CN1C([O-])=NC=CC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +C08289 InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +C08289 InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C08290 SMILE [NH3+][C@@H](CC1=NC(=[NH2+])NC=C1)C([O-])=O C7H11N4O2 1 Marvin 26.1 7 2026-09-22 +C08290 InChI InChI=1S/C7H10N4O2/c8-5(6(12)13)3-4-1-2-10-7(9)11-4/h1-2,5H,3,8H2,(H,12,13)(H2,9,10,11)/p+1/t5-/m0/s1 C7H11N4O2 1 Marvin 26.1 7 2026-09-22 +C08290 InChIKey LIRGSTWGMWYHBN-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +C08291 SMILE C[NH2+]C[C@H](N)C([O-])=O C4H10N2O2 0 Marvin 26.1 7 2026-09-22 +C08291 InChI InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-22 +C08291 InChIKey UJVHVMNGOZXSOZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +C08292 SMILE [NH3+]C(C1CC1=C)C([O-])=O C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C08292 InChI InChI=1S/C6H9NO2/c1-3-2-4(3)5(7)6(8)9/h4-5H,1-2,7H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C08292 InChIKey MPIZVHPMGFWKMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08294 SMILE [NH3+][C@@H](CCOC(=O)C([O-])=O)C([O-])=O C6H8NO6 -1 Marvin 26.1 7 2026-09-22 +C08294 InChI InChI=1S/C6H9NO6/c7-3(4(8)9)1-2-13-6(12)5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C6H8NO6 -1 Marvin 26.1 7 2026-09-22 +C08294 InChIKey VKKDEHWBBKSWQQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C08295 SMILE C\C=C\S(=O)C[C@H]([NH3+])C([O-])=O C6H11NO3S 0 Marvin 26.1 7 2026-09-22 +C08295 InChI InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+/t5-,11?/m0/s1 C6H11NO3S 0 Marvin 26.1 7 2026-09-22 +C08295 InChIKey OKYHUOHBRKWCQJ-FTJYXMLISA-N Marvin 26.1 7 2026-09-22 +C08296 SMILE [NH3+][C@@H](CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-22 +C08296 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1/t2-/m0/s1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-22 +C08296 InChIKey ASNFTDCKZKHJSW-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C08298 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C08298 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C08298 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-22 +C08299 SMILE C[NH+](C)CCc1c[nH]c2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-22 +C08299 InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-22 +C08299 InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08300 SMILE C[C@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C08300 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C08300 InChIKey DLNKOYKMWOXYQA-IONNQARKSA-O Marvin 26.1 7 2026-09-22 +C08301 SMILE C[C@H]([NH3+])C(=O)c1ccccc1 C9H12NO 1 Marvin 26.1 7 2026-09-22 +C08301 InChI InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3/p+1/t7-/m0/s1 C9H12NO 1 Marvin 26.1 7 2026-09-22 +C08301 InChIKey PUAQLLVFLMYYJJ-ZETCQYMHSA-O Marvin 26.1 7 2026-09-22 +C08302 SMILE C[NH+](C)CCc1c[nH]c2ccccc12 C12H17N2 1 Marvin 26.1 7 2026-09-22 +C08302 InChI InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3/p+1 C12H17N2 1 Marvin 26.1 7 2026-09-22 +C08302 InChIKey DMULVCHRPCFFGV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08303 SMILE CC(C)=CCNC(N)=[NH2+] C6H14N3 1 Marvin 26.1 7 2026-09-22 +C08303 InChI InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)/p+1 C6H14N3 1 Marvin 26.1 7 2026-09-22 +C08303 InChIKey UVMLHMAIUVSYOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08304 SMILE C[NH+](C)Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-22 +C08304 InChI InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-22 +C08304 InChIKey OCDGBSUVYYVKQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08305 SMILE C\C=N\N(C)C=O C4H8N2O 0 Marvin 26.1 7 2026-09-22 +C08305 InChI InChI=1S/C4H8N2O/c1-3-5-6(2)4-7/h3-4H,1-2H3/b5-3+ C4H8N2O 0 Marvin 26.1 7 2026-09-22 +C08305 InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +C08306 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-22 +C08306 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-22 +C08306 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08307 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2O[C@@H]([C@@H](C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-22 +C08307 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+/t24-,25+/m0/s1 C28H39N8O4 1 Marvin 26.1 7 2026-09-22 +C08307 InChIKey KVYNYRIOAYQBFK-AIIPJEMGSA-O Marvin 26.1 7 2026-09-22 +C08308 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCNC(N)=[NH2+])cc2[C@@H]([C@H](Oc12)c1ccc(O)cc1)C([O-])=NCCCCNC(N)=[NH2+] C29H40N8O5 0 Marvin 26.1 7 2026-09-22 +C08308 InChI InChI=1S/C29H40N8O5/c1-41-22-17-18(6-11-23(39)34-12-2-4-14-36-28(30)31)16-21-24(27(40)35-13-3-5-15-37-29(32)33)25(42-26(21)22)19-7-9-20(38)10-8-19/h6-11,16-17,24-25,38H,2-5,12-15H2,1H3,(H,34,39)(H,35,40)(H4,30,31,36)(H4,32,33,37)/b11-6+/t24-,25+/m0/s1 C29H40N8O5 0 Marvin 26.1 7 2026-09-22 +C08308 InChIKey LRLXAXGCQUOKIO-LHYVIZPNSA-N Marvin 26.1 7 2026-09-22 +C08309 SMILE COc1ccc2[nH]cc(CC[NH+](C)C)c2c1 C13H19N2O 1 Marvin 26.1 7 2026-09-22 +C08309 InChI InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-22 +C08309 InChIKey ZSTKHSQDNIGFLM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08310 SMILE C[NH2+]CCc1cc(OC)c(OC)c(OC)c1 C12H20NO3 1 Marvin 26.1 7 2026-09-22 +C08310 InChI InChI=1S/C12H19NO3/c1-13-6-5-9-7-10(14-2)12(16-4)11(8-9)15-3/h7-8,13H,5-6H2,1-4H3/p+1 C12H20NO3 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C12H22NO11S3 -1 Marvin 26.1 7 2026-09-22 +C08410 InChI InChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1 C12H22NO11S3 -1 Marvin 26.1 7 2026-09-22 +C08410 InChIKey WJMGSLJQEIYHOF-URYVQPGZSA-M Marvin 26.1 7 2026-09-22 +C08411 SMILE CS(=O)CCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08411 InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08411 InChIKey PHYYADMVYQURSX-GEINXPCQSA-M Marvin 26.1 7 2026-09-22 +C08412 SMILE CSCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +C08412 InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +C08412 InChIKey ZCZCVJVUJGULMO-ZHVGPZTNSA-M Marvin 26.1 7 2026-09-22 +C08413 SMILE CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C9H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08413 InChI InChI=1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/p-1/t4-,6-,7+,8-,9+/m1/s1 C9H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08413 InChIKey ZPFWVYNZDHOONR-GXHGQEQLSA-M Marvin 26.1 7 2026-09-22 +C08414 SMILE COc1cccc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c1 C15H20NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08414 InChI InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C15H20NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08414 InChIKey RYDIUEJGEAUJAI-LFHLZQBKSA-M Marvin 26.1 7 2026-09-22 +C08415 SMILE OC[C@H]1O[C@@H](SC(CCC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C11H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08415 InChI InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/t6-,8-,9+,10-,11+/m1/s1 C11H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08415 InChIKey PLYQBXHVYUJNQB-ZHVGPZTNSA-M Marvin 26.1 7 2026-09-22 +C08416 SMILE OC[C@H]1O[C@@H](SC(C[C@@H](O)CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C12H20NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08416 InChI InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/p-1/t6-,7+,9+,10-,11+,12-/m0/s1 C12H20NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08416 InChIKey ZEGLQSKFSKZGRO-RELRXRRDSA-M Marvin 26.1 7 2026-09-22 +C08417 SMILE OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08417 InChI InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/t10-,12-,13+,14-,15+/m1/s1 C15H20NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08417 InChIKey CKIJIGYDFNXSET-LFHLZQBKSA-M Marvin 26.1 7 2026-09-22 +C08418 SMILE CC(C)C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C10H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08418 InChI InChI=1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/t5-,6-,7+,8-,10+/m1/s1 C10H18NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08418 InChIKey WGIQZGDVCQDPTG-GBMPTNJUSA-M Marvin 26.1 7 2026-09-22 +C08419 SMILE CS(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H22NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08419 InChI InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)/p-1/t7-,9-,10+,11-,12+,25?/m1/s1 C12H22NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08419 InChIKey GMMLNKINDDUDCF-SISVVIKZSA-M Marvin 26.1 7 2026-09-22 +C08420 SMILE CS(=O)\C=C\CCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O C12H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08420 InChI InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/p-1/b5-3+,13-8?/t7-,9-,10+,11-,12+,25?/m1/s1 C12H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +C08420 InChIKey ZFLXCZJBYSPSKU-HFUPMICZSA-M Marvin 26.1 7 2026-09-22 +C08422 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N\OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08422 InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11+/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08422 InChIKey CSMYCLLHRFFFLG-ABVFHMHLSA-M Marvin 26.1 7 2026-09-22 +C08423 SMILE COc1cccc2[nH]cc(CC(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=NOS([O-])(=O)=O)c12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08423 InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/t11-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08423 InChIKey IIAGSABLXRZUSE-UFRBAHOGSA-M Marvin 26.1 7 2026-09-22 +C08424 SMILE COn1cc(CC(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=NOS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08424 InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +C08424 InChIKey PKKMITFKYRCCOL-CMZRPVNOSA-M Marvin 26.1 7 2026-09-22 +C08425 SMILE OC[C@H]1O[C@@H](SC(C[C@@H](O)C=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C11H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08425 InChI InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5-,6+,8+,9-,10+,11-/m0/s1 C11H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08425 InChIKey MYHSVHWQEVDFQT-ILPXZUKPSA-M Marvin 26.1 7 2026-09-22 +C08426 SMILE OC[C@H]1O[C@@H](SC(Cc2ccc(O)cc2)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08426 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +C08426 InChIKey WWBNBPSEKLOHJU-LPUQOGTASA-M Marvin 26.1 7 2026-09-22 +C08427 SMILE OC[C@H]1O[C@@H](SC(CC=C)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08427 InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +C08427 InChIKey PHZOWSSBXJXFOR-HOQQJHGQSA-M Marvin 26.1 7 2026-09-22 +C08428 SMILE OC[C@H]1O[C@@H](SC(Cc2cn(c3ccccc23)S([O-])(=O)=O)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-22 +C08428 InChI InChI=1S/C16H20N2O12S3/c19-7-11-13(20)14(21)15(22)16(29-11)31-12(17-30-33(26,27)28)5-8-6-18(32(23,24)25)10-4-2-1-3-9(8)10/h1-4,6,11,13-16,19-22H,5,7H2,(H,23,24,25)(H,26,27,28)/p-2/t11-,13-,14+,15-,16+/m1/s1 C16H18N2O12S3 -2 Marvin 26.1 7 2026-09-22 +C08428 InChIKey JZFQZINWXSEVSO-JZYAIQKZSA-L Marvin 26.1 7 2026-09-22 +C08429 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H13N2O9P -2 Marvin 26.1 7 2026-09-22 +C08429 InChI InChI=1S/C11H15N2O9P/c12-6-1-2-13(3-5(6)11(16)17)10-9(15)8(14)7(22-10)4-21-23(18,19)20/h1-3,7-10,12,14-15H,4H2,(H,16,17)(H2,18,19,20)/p-2/t7-,8-,9-,10-/m1/s1 C11H13N2O9P -2 Marvin 26.1 7 2026-09-22 +C08429 InChIKey LLSDPYFONVWVGW-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-22 +C08430 SMILE Nc1nc(O)nc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C10H15N3O8 0 Marvin 26.1 7 2026-09-22 +C08430 InChI InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1 C10H15N3O8 0 Marvin 26.1 7 2026-09-22 +C08430 InChIKey JJWYIMQKLTVAGZ-SYCVNHKBSA-N Marvin 26.1 7 2026-09-22 +C08431 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +C08431 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +C08431 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-22 +C08432 SMILE Nc1nc(O)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +C08432 InChI InChI=1S/C10H13N5O5/c11-7-4-8(14-10(19)13-7)15(2-12-4)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +C08432 InChIKey MIKUYHXYGGJMLM-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +C08433 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3[C@H]2[C@]2(CCO[C@H]2[C@@]24C[C@@H]5C[C@]67CCO[C@H]6CC[NH+]6CC[C@]8([C@H]76)c6cccc(OC)c6N(C2)[C@@]58O[C@@H]34)C1 C43H50N4O6 2 Marvin 26.1 7 2026-09-22 +C08433 InChI InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/p+2/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1 C43H50N4O6 2 Marvin 26.1 7 2026-09-22 +C08433 InChIKey RZBFPDQKWUWUCK-SFUBKHQQSA-P Marvin 26.1 7 2026-09-22 +C08434 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-22 +C08434 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-22 +C08434 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08435 SMILE CC(C)=CCn1cnc(N)c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-22 +C08435 InChI InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3 C10H13N5 0 Marvin 26.1 7 2026-09-22 +C08435 InChIKey BEPGTHDUUROBHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08437 SMILE NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C([O-])=NC(=[NH2+])N1 C10H16N4O7 0 Marvin 26.1 7 2026-09-22 +C08437 InChI InChI=1S/C10H16N4O7/c11-7-6(8(19)14-10(12)13-7)21-9-5(18)4(17)3(16)2(1-15)20-9/h2-5,9,15-18H,1H2,(H5,11,12,13,14,19)/t2-,3-,4+,5-,9+/m1/s1 C10H16N4O7 0 Marvin 26.1 7 2026-09-22 +C08437 InChIKey KGNGTSCIQCLKEH-SYCVNHKBSA-N Marvin 26.1 7 2026-09-22 +C08438 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-22 +C08438 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64-/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-22 +C08438 InChIKey CIORWBWIBBPXCG-YFYLCZILSA-H Marvin 26.1 7 2026-09-22 +C08439 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-22 +C08439 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-22 +C08439 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-22 +C08440 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCCNC(N)=[NH2+])C([O-])=O C15H32N9O8PS -2 Marvin 26.1 7 2026-09-22 +C08440 InChI InChI=1S/C15H34N9O8PS/c1-9(12(25)23-11(14(27)28)6-2-3-7-20-15(17)18)22-13(26)10(16)5-4-8-21-33(19,29)24-34(30,31)32/h9-11H,2-8,16H2,1H3,(H12,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32)/p-2/t9-,10-,11-,33?/m0/s1 C15H32N9O8PS -2 Marvin 26.1 7 2026-09-22 +C08440 InChIKey HMBZVTCLCRFPIZ-MQLLGTBWSA-L Marvin 26.1 7 2026-09-22 +C08441 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)C\N=C(\O)/C(=C/c2ccccc2)/N(C)C1=O C22H29N4O4 -1 Marvin 26.1 7 2026-09-22 +C08441 InChI InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/p-1/b18-12-/t15-,17-/m0/s1 C22H29N4O4 -1 Marvin 26.1 7 2026-09-22 +C08441 InChIKey SIIRBDOFKDACOK-LFXZBHHUSA-M Marvin 26.1 7 2026-09-22 +C08442 SMILE CC[C@@]1(C)Oc2cc([C@@H](O)[C@H]([NH2+]C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=NCC([O-])=O)c(cc2O)[S@](=O)C[C@@H](O)C[C@H]([NH3+])C([O-])=O C28H40N5O12S -3 Marvin 26.1 7 2026-09-22 +C08442 InChI InChI=1S/C28H43N5O12S/c1-6-28(4)23(26(41)31-10-19(36)37)33-24(39)20(12(2)3)32-25(40)21(30-5)22(38)14-8-17(45-28)16(35)9-18(14)46(44)11-13(34)7-15(29)27(42)43/h8-9,12-13,15,20-23,30,34-35,38H,6-7,10-11,29H2,1-5H3,(H,31,41)(H,32,40)(H,33,39)(H,36,37)(H,42,43)/p-3/t13-,15-,20-,21-,22+,23+,28+,46+/m0/s1 C28H40N5O12S -3 Marvin 26.1 7 2026-09-22 +C08442 InChIKey QRLBQXQEGMBXFM-JHIHKWCFSA-K Marvin 26.1 7 2026-09-22 +C08443 SMILE CC(C)[C@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-22 +C08443 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23+,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-22 +C08443 InChIKey DXSSRYMIERAMNG-CBOQKSEWSA-J Marvin 26.1 7 2026-09-22 +C08445 SMILE C=CCCCCC\C=C/CC#CC#CC(=O)C=C C17H20O 0 Marvin 26.1 7 2026-09-22 +C08445 InChI InChI=1S/C17H20O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11H,1-2,5-9,12H2/b11-10- C17H20O 0 Marvin 26.1 7 2026-09-22 +C08445 InChIKey HLHBDMWPPKHNDQ-KHPPLWFESA-N Marvin 26.1 7 2026-09-22 +C08446 SMILE COC(=O)\C=C\C#CC#CC#CC C11H8O2 0 Marvin 26.1 7 2026-09-22 +C08446 InChI InChI=1S/C11H8O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,1-2H3/b10-9+ C11H8O2 0 Marvin 26.1 7 2026-09-22 +C08446 InChIKey LBAVIXQTLKRIGP-MDZDMXLPSA-N Marvin 26.1 7 2026-09-22 +C08447 SMILE C\C=C\C#CC#CC#CC#C[C@@H](O)CO C13H10O2 0 Marvin 26.1 7 2026-09-22 +C08447 InChI InChI=1S/C13H10O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,13-15H,12H2,1H3/b3-2+/t13-/m1/s1 C13H10O2 0 Marvin 26.1 7 2026-09-22 +C08447 InChIKey CZFQZIRMRQWYEB-YWVDXFKGSA-N Marvin 26.1 7 2026-09-22 +C08448 SMILE CC(=C)C#Cc1cc(C=O)ccc1O C12H10O2 0 Marvin 26.1 7 2026-09-22 +C08448 InChI InChI=1S/C12H10O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-8,14H,1H2,2H3 C12H10O2 0 Marvin 26.1 7 2026-09-22 +C08448 InChIKey SFCYVTIQMNZUCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08449 SMILE CCCCCCC\C=C/[C@H](O)C#CC#C[C@H](O)C=C C17H24O2 0 Marvin 26.1 7 2026-09-22 +C08449 InChI InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10-/t16-,17+/m1/s1 C17H24O2 0 Marvin 26.1 7 2026-09-22 +C08449 InChIKey QWCNQXNAFCBLLV-YWALDVPYSA-N Marvin 26.1 7 2026-09-22 +C08450 SMILE CCCCCCC\C=C/CC#CC#C[C@H](O)C=C C17H24O 0 Marvin 26.1 7 2026-09-22 +C08450 InChI InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m1/s1 C17H24O 0 Marvin 26.1 7 2026-09-22 +C08450 InChIKey UGJAEDFOKNAMQD-QXPKXGMISA-N Marvin 26.1 7 2026-09-22 +C08451 SMILE CCCCCCC\C=C/CC#CC#CC(=O)C=C C17H22O 0 Marvin 26.1 7 2026-09-22 +C08451 InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10- C17H22O 0 Marvin 26.1 7 2026-09-22 +C08451 InChIKey UQEBOJRXTNLPKZ-KHPPLWFESA-N Marvin 26.1 7 2026-09-22 +C08452 SMILE CC#CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O C14H14O2 0 Marvin 26.1 7 2026-09-22 +C08452 InChI InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C08452 InChIKey WFJPISZWZQHNLX-GELOPOQCSA-N Marvin 26.1 7 2026-09-22 +C08453 SMILE CCCC#CC#C\C=C\C(=O)OC C11H12O2 0 Marvin 26.1 7 2026-09-22 +C08453 InChI InChI=1S/C11H12O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h9-10H,3-4H2,1-2H3/b10-9+ C11H12O2 0 Marvin 26.1 7 2026-09-22 +C08453 InChIKey LWONXTYZMYZRSU-MDZDMXLPSA-N Marvin 26.1 7 2026-09-22 +C08454 SMILE CCCCCC#C\C=C\C=C\CC\C=C\C(\O)=N\CC(C)C C20H31NO 0 Marvin 26.1 7 2026-09-22 +C08454 InChI InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+ C20H31NO 0 Marvin 26.1 7 2026-09-22 +C08454 InChIKey OIPHBJBKSAKTTI-IVZWYUIFSA-N Marvin 26.1 7 2026-09-22 +C08455 SMILE CC#CC#C\C=C1\OC2(OC=CC2O)C=C1 C13H10O3 0 Marvin 26.1 7 2026-09-22 +C08455 InChI InChI=1S/C13H10O3/c1-2-3-4-5-6-11-7-9-13(16-11)12(14)8-10-15-13/h6-10,12,14H,1H3/b11-6+ C13H10O3 0 Marvin 26.1 7 2026-09-22 +C08455 InChIKey FZRGCIPZQGXDCM-IZZDOVSWSA-N Marvin 26.1 7 2026-09-22 +C08456 SMILE CC#CC#CC#Cc1ccccc1 C13H8 0 Marvin 26.1 7 2026-09-22 +C08456 InChI InChI=1S/C13H8/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,1H3 C13H8 0 Marvin 26.1 7 2026-09-22 +C08456 InChIKey ACKWHAMNCLDPRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08457 SMILE C\C=C\C#CC#Cc1ccccc1 C13H10 0 Marvin 26.1 7 2026-09-22 +C08457 InChI InChI=1S/C13H10/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h2-3,6,8-9,11-12H,1H3/b3-2+ C13H10 0 Marvin 26.1 7 2026-09-22 +C08457 InChIKey OQOPFMDMSRLRRH-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +C08458 SMILE C\C=C\C#CC#CC#C\C=C\[C@@H](O)CO C13H12O2 0 Marvin 26.1 7 2026-09-22 +C08458 InChI InChI=1S/C13H12O2/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14/h2-3,10-11,13-15H,12H2,1H3/b3-2+,11-10+/t13-/m1/s1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +C08458 InChIKey GVCJUCQUVWZELI-DXFRQSKKSA-N Marvin 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InChI=1S/C18H23NO4/c1-19-7-6-10-4-5-13-16(17(10)19)11-8-14(21-2)15(22-3)9-12(11)18(20)23-13/h4,8-9,13,16-18,20H,5-7H2,1-3H3/p+1/t13-,16-,17-,18+/m1/s1 C18H24NO4 1 Marvin 26.1 7 2026-09-22 +C08530 InChIKey VHYYSQODIQWPDO-PILAGYSTSA-O Marvin 26.1 7 2026-09-22 +C08531 SMILE O[C@H]1C=C2[C@@H](N=C(O)c3cc4OCOc4cc23)[C@H](O)[C@@H]1O C14H13NO6 0 Marvin 26.1 7 2026-09-22 +C08531 InChI InChI=1S/C14H13NO6/c16-8-1-6-5-2-9-10(21-4-20-9)3-7(5)14(19)15-11(6)13(18)12(8)17/h1-3,8,11-13,16-18H,4H2,(H,15,19)/t8-,11+,12+,13-/m0/s1 C14H13NO6 0 Marvin 26.1 7 2026-09-22 +C08531 InChIKey YYDLFVZOIDOGSO-KKBFJBPOSA-N Marvin 26.1 7 2026-09-22 +C08532 SMILE O[C@H]1C=C2CC[NH+]3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +C08532 InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +C08532 InChIKey XGVJWXAYKUHDOO-DANNLKNASA-O Marvin 26.1 7 2026-09-22 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OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C30H35N2O18 -1 Marvin 26.1 7 2026-09-22 +C08541 InChI InChI=1S/C30H36N2O18/c33-8-18-20(36)22(38)24(40)29(48-18)50-25-23(39)21(37)19(9-34)49-30(25)47-17-6-11-5-15(28(45)46)32(14(11)7-16(17)35)2-1-10-3-12(26(41)42)31-13(4-10)27(43)44/h1-3,6-7,13,15,18-25,29-30,33-34,36-40H,4-5,8-9H2,(H4,35,41,42,43,44,45,46)/p-1/t13-,15-,18+,19+,20+,21+,22-,23-,24+,25+,29-,30+/m0/s1 C30H35N2O18 -1 Marvin 26.1 7 2026-09-22 +C08541 InChIKey JFSHCYUNIKQIPE-XAZCMKEVSA-M Marvin 26.1 7 2026-09-22 +C08542 SMILE COc1cc(C=CC(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)C([O-])=O)ccc1O C40H40N2O22 -2 Marvin 26.1 7 2026-09-22 +C08542 InChI InChI=1S/C40H42N2O22/c1-59-24-10-15(2-4-22(24)44)3-5-27(46)62-33-31(50)30(49)32(38(57)58)63-40(33)64-34-29(48)28(47)26(14-43)61-39(34)60-25-12-17-11-21(37(55)56)42(20(17)13-23(25)45)7-6-16-8-18(35(51)52)41-19(9-16)36(53)54/h2-8,10,12-13,19,21,26,28-34,39-40,43,47-50H,9,11,14H2,1H3,(H6,44,45,46,51,52,53,54,55,56,57,58)/p-2/t19-,21-,26+,28+,29-,30-,31-,32-,33+,34+,39+,40-/m0/s1 C40H40N2O22 -2 Marvin 26.1 7 2026-09-22 +C08542 InChIKey MPMOZJNSLITZSA-VSOFAJKKSA-L Marvin 26.1 7 2026-09-22 +C08543 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1O C18H17N2O8 -1 Marvin 26.1 7 2026-09-22 +C08543 InChI InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/p-1/b10-3-,19-4-/t11-,13-/m0/s1 C18H17N2O8 -1 Marvin 26.1 7 2026-09-22 +C08543 InChIKey YSNPSKZBOQYUHH-AFUNOPLTSA-M Marvin 26.1 7 2026-09-22 +C08544 SMILE OC[C@H]1O[C@@H](Oc2cc3c(C[C@@H](C([O-])=O)[N+]3=CC=C3C[C@H]([NH2+]C(=C3)C([O-])=O)C([O-])=O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-22 +C08544 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14-,17+,18+,19-,20+,24+/m0/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-22 +C08544 InChIKey YUDKHXMQDKVDGU-FMOSSLLZSA-M Marvin 26.1 7 2026-09-22 +C08545 SMILE CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@H](O)CCCCCCCCCCCCC1=C[C@H](C)OC1=O C37H66O7 0 Marvin 26.1 7 2026-09-22 +C08545 InChI InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1 C37H66O7 0 Marvin 26.1 7 2026-09-22 +C08545 InChIKey DAEFUOXKPZLQMM-AUDZWCKFSA-N Marvin 26.1 7 2026-09-22 +C08546 SMILE C\C=C(/C)COC(=O)C(\C)=C\C C10H16O2 0 Marvin 26.1 7 2026-09-22 +C08546 InChI InChI=1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +C08546 InChIKey QJXVZKLQKPUDPW-XVYDYJIPSA-N Marvin 26.1 7 2026-09-22 +C08547 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4c(C[C@@H](C([O-])=O)[N+]4=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +C08547 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +C08547 InChIKey PZVSGHKONASTEC-WPUGSIMNSA-M Marvin 26.1 7 2026-09-22 +C08548 SMILE OCCC[C@H](\[NH+]=C/C=C1\C[C@@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C08548 InChI InChI=1S/C14H18N2O7/c17-5-1-2-9(12(18)19)15-4-3-8-6-10(13(20)21)16-11(7-8)14(22)23/h3-4,6,9,11,16-17H,1-2,5,7H2,(H,18,19)(H,20,21)(H,22,23)/p-1/b8-3-,15-4-/t9-,11+/m0/s1 C14H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C08548 InChIKey RVPIQBBRHBAQKG-CFJJVPNFSA-M Marvin 26.1 7 2026-09-22 +C08549 SMILE [O-]C(=O)[C@@H]1CCC[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O6 -1 Marvin 26.1 7 2026-09-22 +C08549 InChI InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p-1/t10-,11-/m0/s1 C14H15N2O6 -1 Marvin 26.1 7 2026-09-22 +C08549 InChIKey RJIIQBYZGJSODH-QWRGUYRKSA-M Marvin 26.1 7 2026-09-22 +C08550 SMILE CC(O)(CC([O-])=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C36H39N2O23 -3 Marvin 26.1 7 2026-09-22 +C08550 InChI InChI=1S/C36H42N2O23/c1-36(56,9-21(40)41)10-22(42)57-11-20-23(43)25(45)29(61-34-27(47)24(44)26(46)28(60-34)33(54)55)35(59-20)58-19-7-13-6-17(32(52)53)38(16(13)8-18(19)39)3-2-12-4-14(30(48)49)37-15(5-12)31(50)51/h2-4,7-8,15,17,20,23-29,34-35,43-47,56H,5-6,9-11H2,1H3,(H6,39,40,41,48,49,50,51,52,53,54,55)/p-3/t15-,17-,20+,23+,24-,25-,26-,27+,28-,29+,34-,35+,36+/m0/s1 C36H39N2O23 -3 Marvin 26.1 7 2026-09-22 +C08550 InChIKey GTTSBGCXUNBAOH-ZQHVOMFASA-K Marvin 26.1 7 2026-09-22 +C08551 SMILE OC[C@H]1O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C24H25N2O13 -1 Marvin 26.1 7 2026-09-22 +C08551 InChI InChI=1S/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/p-1/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C24H25N2O13 -1 Marvin 26.1 7 2026-09-22 +C08551 InChIKey DHHFDKNIEVKVKS-RYGANQNKSA-M Marvin 26.1 7 2026-09-22 +C08552 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +C08552 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21-,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +C08552 InChIKey BRMDRKOAVZEJCS-WPUGSIMNSA-M Marvin 26.1 7 2026-09-22 +C08553 SMILE CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(=O)CCCCC[C@@H](O)CC(C)=O C33H60O8 0 Marvin 26.1 7 2026-09-22 +C08553 InChI InChI=1S/C33H60O8/c1-3-4-8-15-28(36)23-29(37)18-11-6-12-19-32(40)25-33(41)21-14-7-13-20-31(39)24-30(38)17-10-5-9-16-27(35)22-26(2)34/h27-28,31-32,35-36,39-40H,3-25H2,1-2H3/t27-,28-,31-,32-/m1/s1 C33H60O8 0 Marvin 26.1 7 2026-09-22 +C08553 InChIKey RFJUKGGHUDCGDN-QWWQXMGCSA-N Marvin 26.1 7 2026-09-22 +C08554 SMILE CS(=O)CCC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H17N2O7S -1 Marvin 26.1 7 2026-09-22 +C08554 InChI InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-1/b8-2-,15-4- C14H17N2O7S -1 Marvin 26.1 7 2026-09-22 +C08554 InChIKey KRWNKOCPQBHMPM-CEEUPZOTSA-M Marvin 26.1 7 2026-09-22 +C08555 SMILE [O-]C(=O)CC(\[NH+]=C/C=C1\CC([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C13H12N2O8 -2 Marvin 26.1 7 2026-09-22 +C08555 InChI InChI=1S/C13H14N2O8/c16-10(17)5-7(11(18)19)14-2-1-6-3-8(12(20)21)15-9(4-6)13(22)23/h1-3,7,9,15H,4-5H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/p-2/b6-1-,14-2- C13H12N2O8 -2 Marvin 26.1 7 2026-09-22 +C08555 InChIKey YHGOPYILBIAFGW-PVOBATAUSA-L Marvin 26.1 7 2026-09-22 +C08556 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1 C17H18N2O5 0 Marvin 26.1 7 2026-09-22 +C08556 InChI InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8- C17H18N2O5 0 Marvin 26.1 7 2026-09-22 +C08556 InChIKey LWXJBFFPVPUUSL-JEUDWDASSA-N Marvin 26.1 7 2026-09-22 +C08557 SMILE Oc1ccc(CC\[NH+]=C/C=C2\CC([NH2+]C(=C2)C([O-])=O)C([O-])=O)cc1O C17H18N2O6 0 Marvin 26.1 7 2026-09-22 +C08557 InChI InChI=1S/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,19-21H,3,5,8H2,(H,22,23)(H,24,25)/b11-4-,18-6- C17H18N2O6 0 Marvin 26.1 7 2026-09-22 +C08557 InChIKey PDKFHZWVCCZUIF-YJHWCPSBSA-N Marvin 26.1 7 2026-09-22 +C08558 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-22 +C08558 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-22 +C08558 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-22 +C08559 SMILE [O-]C(=O)[C@@H](\N=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)c1cc([O-])no1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-22 +C08559 InChI InChI=1S/C14H13N3O8/c18-10-5-9(25-17-10)11(14(23)24)15-2-1-6-3-7(12(19)20)16-8(4-6)13(21)22/h1-3,5,8,11,16H,4H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-3/b6-1-,15-2-/t8-,11-/m0/s1 C14H10N3O8 -3 Marvin 26.1 7 2026-09-22 +C08559 InChIKey AVQHQGYBRFPNMT-JOPLDPTKSA-K Marvin 26.1 7 2026-09-22 +C08560 SMILE [O-]C(=O)[C@H](CC1=CC(=O)OC(=C1)C([O-])=O)\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H14N2O10 -2 Marvin 26.1 7 2026-09-22 +C08560 InChI InChI=1S/C18H16N2O10/c21-14-7-9(6-13(30-14)18(28)29)5-10(15(22)23)19-2-1-8-3-11(16(24)25)20-12(4-8)17(26)27/h1-3,6-7,10,12,20H,4-5H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/p-2/b8-1-,19-2-/t10-,12-/m0/s1 C18H14N2O10 -2 Marvin 26.1 7 2026-09-22 +C08560 InChIKey XWXLDVGDOHFZSG-XLBCKWNQSA-L Marvin 26.1 7 2026-09-22 +C08561 SMILE OCCC(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-22 +C08561 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-22 +C08561 InChIKey SQRUWMQAWMLKPR-DZEUPHNYSA-N Marvin 26.1 7 2026-09-22 +C08562 SMILE [NH3+][C@@H](Cc1c[n+](C=CC2=CC(=N[C@@H](C2)C([O-])=O)C([O-])=O)c[nH]1)C([O-])=O C15H15N4O6 -1 Marvin 26.1 7 2026-09-22 +C08562 InChI InChI=1S/C15H16N4O6/c16-10(13(20)21)5-9-6-19(7-17-9)2-1-8-3-11(14(22)23)18-12(4-8)15(24)25/h1-3,6-7,10,12H,4-5,16H2,(H3,20,21,22,23,24,25)/p-1/t10-,12-/m0/s1 C15H15N4O6 -1 Marvin 26.1 7 2026-09-22 +C08562 InChIKey OROLDOQHKPWCGQ-JQWIXIFHSA-M Marvin 26.1 7 2026-09-22 +C08563 SMILE [O-]C(=O)[C@@H]1CC2=C(C(=O)OC(=C2)C([O-])=O)[N+]1=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C18H12N2O10 -2 Marvin 26.1 7 2026-09-22 +C08563 InChI InChI=1S/C18H14N2O10/c21-14(22)9-3-7(4-10(19-9)15(23)24)1-2-20-11(16(25)26)5-8-6-12(17(27)28)30-18(29)13(8)20/h1-3,6,10-11H,4-5H2,(H4,21,22,23,24,25,26,27,28)/p-2/t10-,11-/m0/s1 C18H12N2O10 -2 Marvin 26.1 7 2026-09-22 +C08563 InChIKey KAUZSNIDLZSFSR-QWRGUYRKSA-L Marvin 26.1 7 2026-09-22 +C08564 SMILE O[C@@H]1C[C@@H](C([O-])=O)[N+](C1)=CC=C1C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C14H15N2O7 -1 Marvin 26.1 7 2026-09-22 +C08564 InChI InChI=1S/C14H16N2O7/c17-8-5-11(14(22)23)16(6-8)2-1-7-3-9(12(18)19)15-10(4-7)13(20)21/h1-3,8,10-11,17H,4-6H2,(H3,18,19,20,21,22,23)/p-1/t8-,10+,11+/m1/s1 C14H15N2O7 -1 Marvin 26.1 7 2026-09-22 +C08564 InChIKey GVARXLMKUDMZFN-MIMYLULJSA-M Marvin 26.1 7 2026-09-22 +C08565 SMILE Oc1ccc(C[C@H](\[NH+]=C/C=C2\C[C@H]([NH2+]C(=C2)C([O-])=O)C([O-])=O)C([O-])=O)cc1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C08565 InChI InChI=1S/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,20-21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/p-1/b11-5-,19-6-/t13-,15-/m0/s1 C18H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C08565 InChIKey MBFJCQLVRQZZOV-MRHCINOSSA-M Marvin 26.1 7 2026-09-22 +C08566 SMILE [O-]C(=O)C\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O C11H11N2O6 -1 Marvin 26.1 7 2026-09-22 +C08566 InChI InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,13H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/p-1/b6-1-,12-2-/t8-/m0/s1 C11H11N2O6 -1 Marvin 26.1 7 2026-09-22 +C08566 InChIKey ZZZQMKRQWYRKFG-HVXFQPPXSA-M Marvin 26.1 7 2026-09-22 +C08567 SMILE O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C([O-])=O)[N+](=CC=C4C[C@@H]([NH2+]C(=C4)C([O-])=O)C([O-])=O)c3cc2O)[C@@H]1O C24H24N2O16S -2 Marvin 26.1 7 2026-09-22 +C08567 InChI InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/p-2/t12-,14+,17-,18-,19+,20-,24-/m1/s1 C24H24N2O16S -2 Marvin 26.1 7 2026-09-22 +C08567 InChIKey OZXPZOHWSFDUDY-RYGANQNKSA-L Marvin 26.1 7 2026-09-22 +C08568 SMILE [O-]C(=N)CC[C@H](\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H15N3O7 -2 Marvin 26.1 7 2026-09-22 +C08568 InChI InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/p-2/b7-3-,16-4-/t8-,10-/m0/s1 C14H15N3O7 -2 Marvin 26.1 7 2026-09-22 +C08568 InChIKey PDBJJFJKNSKTSW-IRFVBRLPSA-L Marvin 26.1 7 2026-09-22 +C08569 SMILE [O-]C(=O)CC[C@H](\[NH+]=C/C=C1\C[C@H]([NH2+]C(=C1)C([O-])=O)C([O-])=O)C([O-])=O C14H14N2O8 -2 Marvin 26.1 7 2026-09-22 +C08569 InChI InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2/b7-3-,15-4-/t8-,10-/m0/s1 C14H14N2O8 -2 Marvin 26.1 7 2026-09-22 +C08569 InChIKey POYIZOSTYKKRNT-OILNYAPZSA-L Marvin 26.1 7 2026-09-22 +C08570 SMILE OCC(O)C(=C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-22 +C08570 InChI InChI=1S/C11H18O9/c1-4(5(14)2-12)10(18)20-11-9(17)8(16)7(15)6(3-13)19-11/h5-9,11-17H,1-3H2/t5?,6-,7-,8+,9-,11+/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-22 +C08570 InChIKey KVRQQFBSAHPTAB-FUYPYFFWSA-N Marvin 26.1 7 2026-09-22 +C08571 SMILE CCCCCCC[C@H]1CCC(=O)O1 C11H20O2 0 Marvin 26.1 7 2026-09-22 +C08571 InChI 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InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-22 +C08579 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-22 +C08580 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-22 +C08580 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H52O4 0 Marvin 26.1 7 2026-09-22 +C08580 InChIKey MQZIGYBFDRPAKN-UWFIBFSHSA-N Marvin 26.1 7 2026-09-22 +C08581 SMILE 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0 Marvin 26.1 7 2026-09-22 +C08583 InChI InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H52O2 0 Marvin 26.1 7 2026-09-22 +C08583 InChIKey FDSDTBUPSURDBL-DKLMTRRASA-N Marvin 26.1 7 2026-09-22 +C08584 SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-22 +C08584 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-22 +C08584 InChIKey VYIRVAXUEZSDNC-RDJLEWNRSA-N Marvin 26.1 7 2026-09-22 +C08585 SMILE 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C30H50 0 Marvin 26.1 7 2026-09-22 +C08625 InChI InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-22 +C08625 InChIKey ZHDRLFGZQZCZKX-BQOUFORSSA-N Marvin 26.1 7 2026-09-22 +C08626 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +C08626 InChI InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C08626 InChIKey OFMXGFHWLZPCFL-SVRPQWSVSA-N Marvin 26.1 7 2026-09-22 +C08627 SMILE CC(COC(C)=O)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C C32H54O2 0 Marvin 26.1 7 2026-09-22 +C08627 InChI 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InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1 C27H32O15 0 Marvin 26.1 7 2026-09-22 +C08649 InChIKey XOTWNDIAAITUKR-KUUXHJTOSA-N Marvin 26.1 7 2026-09-22 +C08650 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +C08650 InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ C15H12O4 0 Marvin 26.1 7 2026-09-22 +C08650 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N Marvin 26.1 7 2026-09-22 +C08651 SMILE COc1c2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2ccc1O C16H12O6 0 Marvin 26.1 7 2026-09-22 +C08651 InChI InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3/b13-7- C16H12O6 0 Marvin 26.1 7 2026-09-22 +C08651 InChIKey PFRGTMTYWMVLMU-QPEQYQDCSA-N Marvin 26.1 7 2026-09-22 +C08652 SMILE 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CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C08654 InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-32-3)9-8-18(34-5)26-16-10-15-17(33-4)11-25(30,19(16)20(15)36-14(2)29)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C08654 InChIKey BQMFTYVYHRJVMQ-VEUWJJFUSA-O Marvin 26.1 7 2026-09-22 +C08655 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC C34H48NO12 1 Marvin 26.1 7 2026-09-22 +C08655 InChI InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/p+1/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1 C34H48NO12 1 Marvin 26.1 7 2026-09-22 +C08655 InChIKey GMSKTJVHWUUOMY-UHBPHNCFSA-O Marvin 26.1 7 2026-09-22 +C08656 SMILE C[C@@]12CCC[C@@]34C(O[C@@H](C[C@H]13)[C@@]13CC[C@@H](C[C@@H]41)C(=C)[C@H]3O)N(CCO)C2 C22H33NO3 0 Marvin 26.1 7 2026-09-22 +C08656 InChI InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17-,18?,19?,20-,21?,22+/m0/s1 C22H33NO3 0 Marvin 26.1 7 2026-09-22 +C08656 InChIKey RLXRCZIALRMBJR-BVCZADSNSA-N Marvin 26.1 7 2026-09-22 +C08657 SMILE CO[C@H]1[C@@H]2C[C@@H]3[C@H]1[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@H]2[C@]33C1N=C[C@]2(COC(=O)c1ccccc1N1C(=O)C[C@H](C)C1=O)CC[C@@H]3OC C35H44N2O10 0 Marvin 26.1 7 2026-09-22 +C08657 InChI InChI=1S/C35H44N2O10/c1-17-12-24(38)37(29(17)39)21-9-7-6-8-18(21)30(40)47-16-32-11-10-23(44-3)34-20-13-19-22(43-2)14-33(41,25(20)26(19)45-4)35(42,31(34)36-15-32)28(46-5)27(32)34/h6-9,15,17,19-20,22-23,25-28,31,41-42H,10-14,16H2,1-5H3/t17-,19+,20+,22-,23-,25+,26-,27+,28-,31?,32-,33+,34-,35+/m0/s1 C35H44N2O10 0 Marvin 26.1 7 2026-09-22 +C08657 InChIKey ZXTOPWJFZABXSX-BMRUPKHXSA-N Marvin 26.1 7 2026-09-22 +C08658 SMILE C\C=C(/C)C(=O)O[C@@H]1[C@H]2C3C4[NH+](C)C[C@]5(C)C[C@H](O)C[C@]44[C@H]([C@@H]1OC(=O)C(\C)=C\C)[C@@]3(CC2=C)C[C@H](O)[C@]54O C31H44NO7 1 Marvin 26.1 7 2026-09-22 +C08658 InChI InChI=1S/C31H43NO7/c1-8-15(3)26(35)38-22-20-17(5)10-29-13-19(34)31(37)28(6)11-18(33)12-30(31,25(21(20)29)32(7)14-28)24(29)23(22)39-27(36)16(4)9-2/h8-9,18-25,33-34,37H,5,10-14H2,1-4,6-7H3/p+1/b15-8+,16-9+/t18-,19-,20+,21?,22+,23+,24+,25?,28?,29-,30-,31-/m0/s1 C31H44NO7 1 Marvin 26.1 7 2026-09-22 +C08658 InChIKey PISLVTVZMHAKFK-TTZVMPPPSA-O Marvin 26.1 7 2026-09-22 +C08659 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C32H47N2O8 1 Marvin 26.1 7 2026-09-22 +C08659 InChI InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/p+1/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1 C32H47N2O8 1 Marvin 26.1 7 2026-09-22 +C08659 InChIKey NNDHDYDFEDRMGH-CAEIVAEBSA-O Marvin 26.1 7 2026-09-22 +C08660 SMILE C[C@]12CCC[C@]3(C4OCC[NH+]4C1)[C@@H]2CC[C@@]12CC[C@@H](C[C@@H]31)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08660 InChI InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18?,19?,20-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08660 InChIKey KWVIBDAKHDJCNY-CDEDFBIUSA-O Marvin 26.1 7 2026-09-22 +C08661 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC([O-])=N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@H](OC)[C@H]23)C14 C36H51N3O10 0 Marvin 26.1 7 2026-09-22 +C08661 InChI InChI=1S/C36H51N3O10/c1-6-39-17-33(18-49-31(42)19-9-7-8-10-22(19)38-26(41)12-11-25(37)40)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)39)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H2,37,40)(H,38,41)/t20-,21-,23+,24+,27-,28+,29-,30-,32?,33+,34-,35+,36-/m1/s1 C36H51N3O10 0 Marvin 26.1 7 2026-09-22 +C08661 InChIKey ZBALYAJAWGGUCX-OVHFASGNSA-N Marvin 26.1 7 2026-09-22 +C08662 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@H](C[C@@](O)([C@H]5C6=O)[C@@](O)([C@@H](OC)[C@H]23)C14)OC C36H47N2O10 1 Marvin 26.1 7 2026-09-22 +C08662 InChI InChI=1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H47N2O10 1 Marvin 26.1 7 2026-09-22 +C08662 InChIKey VBFGMIUWGBSAGV-UCFHPTPSSA-O Marvin 26.1 7 2026-09-22 +C08663 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@H](C[C@H]2O)OC)[C@]1(O)C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC C33H46NO12 1 Marvin 26.1 7 2026-09-22 +C08663 InChI InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/p+1/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 C33H46NO12 1 Marvin 26.1 7 2026-09-22 +C08663 InChIKey GPTAWZLFSGYZGC-JDMPSTDXSA-O Marvin 26.1 7 2026-09-22 +C08664 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](OC(=O)c7ccc(OC)c(OC)c7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]23)C14 C36H52NO11 1 Marvin 26.1 7 2026-09-22 +C08664 InChI InChI=1S/C36H51NO11/c1-9-37-17-33(18-41-3)13-12-24(44-6)36-21-15-34(40)25(45-7)16-35(48-19(2)38,27(30(36)37)28(46-8)29(33)36)26(21)31(34)47-32(39)20-10-11-22(42-4)23(14-20)43-5/h10-11,14,21,24-31,40H,9,12-13,15-18H2,1-8H3/p+1/t21-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34?,35-,36+/m1/s1 C36H52NO11 1 Marvin 26.1 7 2026-09-22 +C08664 InChIKey CYIFGHJXUWZGSW-JKFZCQOVSA-O Marvin 26.1 7 2026-09-22 +C08665 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08665 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(32-4)24-14-9-13-15(31-3)10-23(28,17(14)18(13)27)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08665 InChIKey MODXUQZMEBLSJD-YAEAOFIFSA-O Marvin 26.1 7 2026-09-22 +C08666 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C23H38NO5 1 Marvin 26.1 7 2026-09-22 +C08666 InChI InChI=1S/C23H37NO5/c1-4-24-10-21(11-25)6-5-17(29-3)23-13-7-12-15(28-2)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22+,23-/m1/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-22 +C08666 InChIKey WCEASIFXIDFWHE-JPAZAREGSA-O Marvin 26.1 7 2026-09-22 +C08667 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6CC[C@@](O)([C@H]5[C@H]6O)[C@@](O)(C[C@H]23)C14 C21H34NO4 1 Marvin 26.1 7 2026-09-22 +C08667 InChI InChI=1S/C21H33NO4/c1-3-22-10-18(2)6-5-14(23)21-12-8-11-4-7-19(25,15(12)16(11)24)20(26,17(21)22)9-13(18)21/h11-17,23-26H,3-10H2,1-2H3/p+1/t11-,12+,13+,14-,15+,16-,17?,18-,19+,20?,21+/m0/s1 C21H34NO4 1 Marvin 26.1 7 2026-09-22 +C08667 InChIKey AIQHURFKXYCRCF-UXUIWBNESA-O Marvin 26.1 7 2026-09-22 +C08668 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H53N2O11 1 Marvin 26.1 7 2026-09-22 +C08668 InChI InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(42)20-10-8-9-11-23(20)38-26(40)12-13-27(41)47-4)15-14-25(46-3)36-22-16-21-24(45-2)17-35(43,28(22)29(21)48-5)37(44,33(36)39)31(49-6)30(34)36/h8-11,21-22,24-25,28-31,33,43-44H,7,12-19H2,1-6H3,(H,38,40)/p+1/t21-,22-,24+,25+,28-,29+,30-,31+,33?,34+,35-,36+,37-/m1/s1 C37H53N2O11 1 Marvin 26.1 7 2026-09-22 +C08668 InChIKey SVMCGAKQNRLCHV-RIBDQKFBSA-O Marvin 26.1 7 2026-09-22 +C08669 SMILE C[C@@H]1[C@@H]2[C@@H](O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@H]2CC\C1=C/C(=O)OCC[NH+](C)C C24H42NO4 1 Marvin 26.1 7 2026-09-22 +C08669 InChI InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1 C24H42NO4 1 Marvin 26.1 7 2026-09-22 +C08669 InChIKey JKPVSFQJGXEMSU-CHEGSHICSA-O Marvin 26.1 7 2026-09-22 +C08670 SMILE C[C@@H]1[C@H]2[C@H](CC\C1=C/C(=O)OCC[NH+](C)C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O C24H40NO4 1 Marvin 26.1 7 2026-09-22 +C08670 InChI InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/p+1/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1 C24H40NO4 1 Marvin 26.1 7 2026-09-22 +C08670 InChIKey GMHWATCMBXIANN-IOJUAHGHSA-O Marvin 26.1 7 2026-09-22 +C08671 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C25H40NO6 1 Marvin 26.1 7 2026-09-22 +C08671 InChI InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/p+1/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24+,25-/m1/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-22 +C08671 InChIKey ZEBMMHUDQRRILP-WZSMAATHSA-O Marvin 26.1 7 2026-09-22 +C08672 SMILE C[C@@H]1[C@@H]2C[C@@]3(CC[C@@H]4[C@@]5(C)CCC[C@@]4([C@@H]4OCC[NH+]4C5)[C@@H]3CC2)C1=O C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08672 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19/h14-17,19H,3-13H2,1-2H3/p+1/t14-,15+,16-,17-,19+,20+,21-,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08672 InChIKey BGZNEAVTIQGRHL-SHOKWQLJSA-O Marvin 26.1 7 2026-09-22 +C08673 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-22 +C08673 InChI InChI=1S/C36H48N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26-29,32,40,43-44H,6,11-17H2,1-5H3/p+1/t18-,20+,21+,23-,24-,26+,27-,28+,29-,32?,33-,34+,35-,36+/m0/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-22 +C08673 InChIKey GFWYSOWSJXKFFQ-ITNXDDNLSA-O Marvin 26.1 7 2026-09-22 +C08674 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])C(C)CC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-22 +C08674 InChI InChI=1S/C38H54N2O11/c1-8-40-18-35(19-51-33(43)21-11-9-10-12-24(21)39-32(42)20(2)15-27(41)48-5)14-13-26(47-4)37-23-16-22-25(46-3)17-36(44,28(23)29(22)49-6)38(45,34(37)40)31(50-7)30(35)37/h9-12,20,22-23,25-26,28-31,34,44-45H,8,13-19H2,1-7H3,(H,39,42)/p+1/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-22 +C08674 InChIKey JCUPDVBWNHFOAD-LVBPXUMQSA-O Marvin 26.1 7 2026-09-22 +C08675 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](O)[C@H]23)C14 C26H42NO7 1 Marvin 26.1 7 2026-09-22 +C08675 InChI InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/p+1/t14-,15-,16+,17+,18-,19?,20-,21+,22?,23+,24-,25+,26?/m1/s1 C26H42NO7 1 Marvin 26.1 7 2026-09-22 +C08675 InChIKey XTLROSDJDZHIIK-OLCATKHESA-O Marvin 26.1 7 2026-09-22 +C08676 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C24H40NO7 1 Marvin 26.1 7 2026-09-22 +C08676 InChI InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/p+1/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1 C24H40NO7 1 Marvin 26.1 7 2026-09-22 +C08676 InChIKey BMZNJVXOLCBDPZ-AXCJZLSHSA-O Marvin 26.1 7 2026-09-22 +C08677 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](C[C@@H]6OC)(OC(C)=O)[C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2 C33H46NO9 1 Marvin 26.1 7 2026-09-22 +C08677 InChI InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/p+1/t20-,21+,22+,23-,24+,25+,26-,27?,28-,30+,31+,32-,33+/m1/s1 C33H46NO9 1 Marvin 26.1 7 2026-09-22 +C08677 InChIKey REVYTWNGZDPRKE-UWZYQZSNSA-O Marvin 26.1 7 2026-09-22 +C08678 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08678 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08678 InChIKey JVBLTQQBEQQLEV-YAEAOFIFSA-O Marvin 26.1 7 2026-09-22 +C08679 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34[C@@H]2[C@H](OC(C)=O)[C@@]2(OCO[C@@]22C[C@H](OC)[C@H]5C[C@]3(O)[C@@H]2[C@H]5OC)C14 C27H42NO8 1 Marvin 26.1 7 2026-09-22 +C08679 InChI InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/p+1/t15-,16+,17+,18?,19+,20-,21+,22?,23+,24+,25-,26-,27?/m1/s1 C27H42NO8 1 Marvin 26.1 7 2026-09-22 +C08679 InChIKey DTTPWCNKTMQMTE-UCGWXKSJSA-O Marvin 26.1 7 2026-09-22 +C08680 SMILE CC[NH+]1C[C@]2(C)CCC[C@]34[C@H]1C(C[C@H]23)[C@@]12CC[C@@H]([C@H](O)[C@@H]41)C(=C)[C@H]2O C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08680 InChI InChI=1S/C22H33NO2/c1-4-23-11-20(3)7-5-8-22-15(20)10-14(18(22)23)21-9-6-13(12(2)19(21)25)16(24)17(21)22/h13-19,24-25H,2,4-11H2,1,3H3/p+1/t13-,14?,15-,16+,17-,18-,19?,20+,21+,22+/m1/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08680 InChIKey OVXLNQAYPUEDSI-WAIMHRRWSA-O Marvin 26.1 7 2026-09-22 +C08681 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5([C@@H](OC)[C@H]23)C14 C38H51N2O10 1 Marvin 26.1 7 2026-09-22 +C08681 InChI InChI=1S/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/p+1/t20?,22-,23-,25+,26+,28-,29?,30-,31+,34?,35+,36-,37+,38?/m1/s1 C38H51N2O10 1 Marvin 26.1 7 2026-09-22 +C08681 InChIKey KOWWOODYPWDWOJ-HRFMEMBBSA-O Marvin 26.1 7 2026-09-22 +C08682 SMILE COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC\C(=C/C(=O)OCC[NH+](C)C)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 C25H40NO6 1 Marvin 26.1 7 2026-09-22 +C08682 InChI InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/p+1/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 C25H40NO6 1 Marvin 26.1 7 2026-09-22 +C08682 InChIKey DFDLSTQZQLKKOB-KQYSUTHUSA-O Marvin 26.1 7 2026-09-22 +C08683 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1C4=C[C@@H]3OC)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-22 +C08683 InChI InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/p+1/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-22 +C08683 InChIKey AWCSAXLOUNZFKK-TUCMIPCLSA-O Marvin 26.1 7 2026-09-22 +C08684 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C(C)[O-])CC[C@H](OC)[C@@]34[C@@H]2C[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@]1(O)[C@H]2OC C33H47N2O10 1 Marvin 26.1 7 2026-09-22 +C08684 InChI InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/p+1/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1 C33H47N2O10 1 Marvin 26.1 7 2026-09-22 +C08684 InChIKey IUJWSEFNAUXHTB-PEOOALOTSA-O Marvin 26.1 7 2026-09-22 +C08685 SMILE C[C@]12CCC[C@@]3(C[NH+]4CCOC14)[C@@H]1CC[C@H]4C[C@@]1(CC[C@H]23)[C@@H](O)C4=C C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08685 InChI InChI=1S/C22H33NO2/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)13-23-10-11-25-19(20)23/h15-19,24H,1,3-13H2,2H3/p+1/t15-,16+,17+,18-,19?,20+,21+,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C08685 InChIKey IVNWJNHFVISYHC-ASBMQCJXSA-O Marvin 26.1 7 2026-09-22 +C08686 SMILE CC[NH+]1C[C@]2(C)CC[C@H](OC)[C@]34C1[C@H]([C@@H](O)[C@H]23)[C@@]1(O)CC[C@H]2C[C@@H]4[C@@H]1C(=O)O2 C22H34NO5 1 Marvin 26.1 7 2026-09-22 +C08686 InChI InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/p+1/t11-,12+,13-,14+,15-,16+,17+,18?,20-,21+,22-/m0/s1 C22H34NO5 1 Marvin 26.1 7 2026-09-22 +C08686 InChIKey YPSAOPXJHSESSR-AGBQGJAZSA-O Marvin 26.1 7 2026-09-22 +C08687 SMILE C[C@@]12C[NH+]3C4C[C@]56CC(=C)[C@H]7[C@H](O)C5C3[C@@](C[C@@H](O)C1)([C@@H]24)[C@@H]6[C@@H]7O C20H28NO3 1 Marvin 26.1 7 2026-09-22 +C08687 InChI InChI=1S/C20H27NO3/c1-8-3-19-6-10-15-18(2)4-9(22)5-20(15)16(19)14(24)11(8)13(23)12(19)17(20)21(10)7-18/h9-17,22-24H,1,3-7H2,2H3/p+1/t9-,10?,11-,12?,13-,14+,15+,16+,17?,18-,19?,20-/m0/s1 C20H28NO3 1 Marvin 26.1 7 2026-09-22 +C08687 InChIKey PIWJSAMCEMZIDO-PLLFIYLUSA-O Marvin 26.1 7 2026-09-22 +C08688 SMILE COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4[NH+](C)C2)[C@@H](O)[C@@H]6OC C33H46NO10 1 Marvin 26.1 7 2026-09-22 +C08688 InChI InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/p+1/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28?,30+,31-,32+,33-/m1/s1 C33H46NO10 1 Marvin 26.1 7 2026-09-22 +C08688 InChIKey FIDOCHXHMJHKRW-XVNIRITISA-O Marvin 26.1 7 2026-09-22 +C08689 SMILE C[NH+](C)C1COC2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)C3CCC12C C22H34NO4 1 Marvin 26.1 7 2026-09-22 +C08689 InChI InChI=1S/C22H33NO4/c1-20-9-7-16(24)22(3)17(20)14(27-19(22)25)10-12-13(20)6-8-21(2)15(23(4)5)11-26-18(12)21/h10,13-18,24H,6-9,11H2,1-5H3/p+1/t13?,14-,15?,16+,17-,18?,20-,21?,22+/m1/s1 C22H34NO4 1 Marvin 26.1 7 2026-09-22 +C08689 InChIKey MRVMMDQTZLIFLF-IQTYJBGDSA-O Marvin 26.1 7 2026-09-22 +C08690 SMILE C[NH+](C)[C@H]1CO[C@H]2[C@]34O[C@H]3[C@H]3OC(=O)[C@]5(C)[C@H]3[C@]3(CC[C@]5(O)OC3)[C@@H]4CC[C@@]12C C22H32NO6 1 Marvin 26.1 7 2026-09-22 +C08690 InChI InChI=1S/C22H31NO6/c1-18-6-5-11-20-7-8-21(25,27-10-20)19(2)14(20)13(28-17(19)24)15-22(11,29-15)16(18)26-9-12(18)23(3)4/h11-16,25H,5-10H2,1-4H3/p+1/t11-,12-,13-,14-,15-,16+,18-,19-,20-,21-,22+/m0/s1 C22H32NO6 1 Marvin 26.1 7 2026-09-22 +C08690 InChIKey VSTATNJCZCHFTM-QVPHZILJSA-O Marvin 26.1 7 2026-09-22 +C08691 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C34H48NO10 1 Marvin 26.1 7 2026-09-22 +C08691 InChI InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/p+1/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1 C34H48NO10 1 Marvin 26.1 7 2026-09-22 +C08691 InChIKey PHDZNMWTZQPAEW-ZIVNFORMSA-O Marvin 26.1 7 2026-09-22 +C08692 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)cc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C35H50NO12 1 Marvin 26.1 7 2026-09-22 +C08692 InChI InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25+,26-,27?,28+,29-,30+,32+,33-,34+,35-/m1/s1 C35H50NO12 1 Marvin 26.1 7 2026-09-22 +C08692 InChIKey MGTJNQWIXFSPLC-HQARQGIISA-O Marvin 26.1 7 2026-09-22 +C08693 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C22H36NO4 1 Marvin 26.1 7 2026-09-22 +C08693 InChI InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/p+1/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1 C22H36NO4 1 Marvin 26.1 7 2026-09-22 +C08693 InChIKey HKQZUYOVMYOFIT-VHNBHZRZSA-O Marvin 26.1 7 2026-09-22 +C08694 SMILE CC[NH+]1C[C@@]2(CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@]5(O)[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14)OC(=O)c1ccccc1[NH+]=C(C)[O-] C32H45N2O8 1 Marvin 26.1 7 2026-09-22 +C08694 InChI InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/p+1/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1 C32H45N2O8 1 Marvin 26.1 7 2026-09-22 +C08694 InChIKey NWBWCXBPKTTZNQ-BAERZWJTSA-O Marvin 26.1 7 2026-09-22 +C08695 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C=NC4)[C@@H]1CC2 C22H31NO2 0 Marvin 26.1 7 2026-09-22 +C08695 InChI InChI=1S/C22H31NO2/c1-14-16-5-6-18-21(11-16,19(14)25-15(2)24)10-7-17-20(3)8-4-9-22(17,18)13-23-12-20/h13,16-19H,1,4-12H2,2-3H3/t16-,17-,18-,19-,20+,21-,22+/m1/s1 C22H31NO2 0 Marvin 26.1 7 2026-09-22 +C08695 InChIKey XLRFZCAOXVMMEG-CBDMQDTOSA-N Marvin 26.1 7 2026-09-22 +C08696 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C36H49N2O10 1 Marvin 26.1 7 2026-09-22 +C08696 InChI InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/p+1/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1 C36H49N2O10 1 Marvin 26.1 7 2026-09-22 +C08696 InChIKey KFXVNXQXPRPLQA-CPIHIRBUSA-O Marvin 26.1 7 2026-09-22 +C08697 SMILE CC[NH+]1C[C@]2(CO)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08697 InChI InChI=1S/C25H41NO7/c1-6-26-11-22(12-27)8-7-16(31-3)24-14-9-13-15(30-2)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1 C25H42NO7 1 Marvin 26.1 7 2026-09-22 +C08697 InChIKey YOTUXHIWBVZAJQ-YAEAOFIFSA-O Marvin 26.1 7 2026-09-22 +C08698 SMILE COC[C@]12C[NH+](C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC C33H46NO11 1 Marvin 26.1 7 2026-09-22 +C08698 InChI InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/p+1/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1 C33H46NO11 1 Marvin 26.1 7 2026-09-22 +C08698 InChIKey XUHJBXVYNBQQBD-TUWOXVOMSA-O Marvin 26.1 7 2026-09-22 +C08699 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C37H51N2O10 1 Marvin 26.1 7 2026-09-22 +C08699 InChI InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/p+1/t19?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1 C37H51N2O10 1 Marvin 26.1 7 2026-09-22 +C08699 InChIKey XLTANAWLDBYGFU-ACDIZPBGSA-O Marvin 26.1 7 2026-09-22 +C08700 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O C22H34NO3 1 Marvin 26.1 7 2026-09-22 +C08700 InChI InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/p+1/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1 C22H34NO3 1 Marvin 26.1 7 2026-09-22 +C08700 InChIKey AZAZKLKDEOMJBJ-BOPAMEKVSA-O Marvin 26.1 7 2026-09-22 +C08701 SMILE C[NH2+]CCOC(=O)\C=C1/CC[C@H]2[C@@H]([C@@H](O)C[C@@H]3[C@]2(C)CC[C@H](O)[C@]3(C)C=O)[C@H]1C C23H38NO5 1 Marvin 26.1 7 2026-09-22 +C08701 InChI InChI=1S/C23H37NO5/c1-14-15(11-20(28)29-10-9-24-4)5-6-16-21(14)17(26)12-18-22(16,2)8-7-19(27)23(18,3)13-25/h11,13-14,16-19,21,24,26-27H,5-10,12H2,1-4H3/p+1/b15-11+/t14-,16-,17-,18+,19-,21-,22+,23+/m0/s1 C23H38NO5 1 Marvin 26.1 7 2026-09-22 +C08701 InChIKey UYLBTGMINJIZAG-PQTOTZOPSA-O Marvin 26.1 7 2026-09-22 +C08702 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H51N2O11 1 Marvin 26.1 7 2026-09-22 +C08702 InChI InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/p+1/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34?,35-,36+,37-,38+/m0/s1 C38H51N2O11 1 Marvin 26.1 7 2026-09-22 +C08702 InChIKey IPWQJEONCUFCOR-RNNMQTRDSA-O Marvin 26.1 7 2026-09-22 +C08703 SMILE CC(=O)O[C@@H]1C(=C)[C@H]2C[C@@]11CC[C@@H]3[C@@]4(C)CCC[C@@]3(C3OCC[NH+]3C4)[C@@H]1CC2 C24H36NO3 1 Marvin 26.1 7 2026-09-22 +C08703 InChI InChI=1S/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/p+1/t17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36NO3 1 Marvin 26.1 7 2026-09-22 +C08703 InChIKey YHPDTHOCMSACJY-ZSZSEDCISA-O Marvin 26.1 7 2026-09-22 +C08704 SMILE CC[NH+]1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccc(OC)c(OC)c5)[C@@H]1[C@@]4(C[C@@H]3OC)OC(C)=O)[C@H](C[C@H]2O)OC C36H52NO12 1 Marvin 26.1 7 2026-09-22 +C08704 InChI InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/p+1/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1 C36H52NO12 1 Marvin 26.1 7 2026-09-22 +C08704 InChIKey YVPYMQHYESYLIR-CERQHTHQSA-O Marvin 26.1 7 2026-09-22 +C08705 SMILE CC(C)[C@@]1(O)[C@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C25H35NO9 0 Marvin 26.1 7 2026-09-22 +C08705 InChI InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17?,18-,19-,20-,21-,22+,23+,24+,25+/m0/s1 C25H35NO9 0 Marvin 26.1 7 2026-09-22 +C08705 InChIKey JJSYXNQGLHBRRK-STBNKRBUSA-N Marvin 26.1 7 2026-09-22 +C08706 SMILE CC[NH+]1C[C@]2(COC(=O)c3ccccc3[NH+]=C([O-])CCC(=O)OC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@@](C[C@@H]6OC)(OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C38H55N2O11 1 Marvin 26.1 7 2026-09-22 +C08706 InChI InChI=1S/C38H54N2O11/c1-8-40-19-35(20-51-33(43)21-11-9-10-12-24(21)39-27(41)13-14-28(42)47-4)16-15-26(46-3)37-23-17-22-25(45-2)18-36(50-7,29(23)30(22)48-5)38(44,34(37)40)32(49-6)31(35)37/h9-12,22-23,25-26,29-32,34,44H,8,13-20H2,1-7H3,(H,39,41)/p+1/t22-,23-,25+,26+,29-,30+,31-,32+,34?,35+,36-,37+,38-/m1/s1 C38H55N2O11 1 Marvin 26.1 7 2026-09-22 +C08706 InChIKey PXDSODACKDGKHO-MOEGOFPBSA-O Marvin 26.1 7 2026-09-22 +C08707 SMILE CC[NH+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2C[C@@H](C13)[C@]12C[C@H](C(=C)[C@H]1O)C(=O)C[C@@H]42 C22H32NO3 1 Marvin 26.1 7 2026-09-22 +C08707 InChI InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/p+1/t12-,13+,15-,16-,17+,18?,19-,20+,21+,22+/m1/s1 C22H32NO3 1 Marvin 26.1 7 2026-09-22 +C08707 InChIKey CBOSLVQFGANWTL-DREQLAFGSA-O Marvin 26.1 7 2026-09-22 +C08708 SMILE C[C@]12C[NH+]3C4C5C[C@@H]6C(=C)C[C@]55C[C@]3(O)[C@H]1[C@@]4(CCC2)[C@@H]5C6=O C20H26NO2 1 Marvin 26.1 7 2026-09-22 +C08708 InChI InChI=1S/C20H25NO2/c1-10-7-18-8-20(23)16-17(2)4-3-5-19(16)14(18)13(22)11(10)6-12(18)15(19)21(20)9-17/h11-12,14-16,23H,1,3-9H2,2H3/p+1/t11-,12?,14-,15?,16-,17+,18+,19?,20+/m1/s1 C20H26NO2 1 Marvin 26.1 7 2026-09-22 +C08708 InChIKey YWJLOJZDBLDKSA-YKGWHBRZSA-O Marvin 26.1 7 2026-09-22 +C08709 SMILE CC(=O)O[C@H]1C(=C)[C@H]2CC[C@@]11[C@H]3C[C@@H]4[C@@]5(C)CCC[C@]4([C@@H]1C2)[C@@H](O3)N1CCO[C@H]51 C24H33NO4 0 Marvin 26.1 7 2026-09-22 +C08709 InChI InChI=1S/C24H33NO4/c1-13-15-5-8-24(19(13)28-14(2)26)17(11-15)23-7-4-6-22(3)16(23)12-18(24)29-21(23)25-9-10-27-20(22)25/h15-21H,1,4-12H2,2-3H3/t15-,16+,17-,18+,19?,20+,21+,22+,23-,24+/m0/s1 C24H33NO4 0 Marvin 26.1 7 2026-09-22 +C08709 InChIKey ZPELMDXCJZDIBP-YIRVGJATSA-N Marvin 26.1 7 2026-09-22 +C08710 SMILE CC1=C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C4OCC[NH+]4[C@@H]5C2C[C@H]1C[C@@]36O C22H30NO3 1 Marvin 26.1 7 2026-09-22 +C08710 InChI InChI=1S/C22H29NO3/c1-12-9-20-11-15(24)16-19(2)4-3-5-21(16)17(23-6-7-26-18(19)23)14(20)8-13(12)10-22(20,21)25/h9,13-14,16-18,25H,3-8,10-11H2,1-2H3/p+1/t13-,14?,16+,17+,18?,19+,20-,21+,22?/m0/s1 C22H30NO3 1 Marvin 26.1 7 2026-09-22 +C08710 InChIKey BDYVYNKEWLPLCY-DPLNZUINSA-O Marvin 26.1 7 2026-09-22 +C08711 SMILE C[C@@]12CCC[C@]34[C@@H](C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N1CCOC21 C22H27NO3 0 Marvin 26.1 7 2026-09-22 +C08711 InChI InChI=1S/C22H27NO3/c1-11-9-21-10-14(24)16-20(2)4-3-5-22(16)17(21)15(25)12(11)8-13(21)18(22)23-6-7-26-19(20)23/h12-13,16-19H,1,3-10H2,2H3/t12-,13?,16-,17-,18-,19?,20-,21+,22+/m1/s1 C22H27NO3 0 Marvin 26.1 7 2026-09-22 +C08711 InChIKey SMCYLHSXVDDYCA-UXTSAHMASA-N Marvin 26.1 7 2026-09-22 +C08712 SMILE C[NH+]1C[C@@H]2CC3=C(CC[C@@]45CC6[C@@H](C=C34)[C@]63CC[C@@]4(C[C@]67CC[C@H]8[C@]9%10CCC[C@@]8(C)C[NH+](C)C9C6C[C@H]4C[C@H]7%10)O[C@@H]53)[C@@](C)(C2)C1 C42H60N2O 2 Marvin 26.1 7 2026-09-22 +C08712 InChI InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3/p+2/t24-,25+,29?,30?,31?,32-,33-,34?,35+,36+,37+,38-,39-,40+,41-,42+/m1/s1 C42H60N2O 2 Marvin 26.1 7 2026-09-22 +C08712 InChIKey MIQIFBIWUBAPTB-XWSXAAKKSA-P Marvin 26.1 7 2026-09-22 +C08713 SMILE CC[NH+]1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)C14 C24H40NO5 1 Marvin 26.1 7 2026-09-22 +C08713 InChI InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/p+1/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23+,24-/m1/s1 C24H40NO5 1 Marvin 26.1 7 2026-09-22 +C08713 InChIKey BDCURAWBZJMFIK-FLDLCTCNSA-O Marvin 26.1 7 2026-09-22 +C08714 SMILE C[C@]12CCC[C@]34C(C5C[C@@H]6C(=C)C[C@@]5(CC(=O)[C@H]13)[C@H]4C6=O)N(CCO)C2=O C22H27NO4 0 Marvin 26.1 7 2026-09-22 +C08714 InChI InChI=1S/C22H27NO4/c1-11-9-21-10-14(25)16-20(2)4-3-5-22(16)17(21)15(26)12(11)8-13(21)18(22)23(6-7-24)19(20)27/h12-13,16-18,24H,1,3-10H2,2H3/t12-,13?,16-,17-,18?,20?,21+,22+/m1/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-22 +C08714 InChIKey SOOGRVQQQMCVQZ-WLZQXTLBSA-N Marvin 26.1 7 2026-09-22 +C08715 SMILE CC[NH+]1C[C@]2(COC(C)=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)C14 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C08715 InChI InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/p+1/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C08715 InChIKey STJQAAPRZLERIZ-VEUWJJFUSA-O Marvin 26.1 7 2026-09-22 +C08716 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-22 +C08716 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +C08716 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08717 SMILE COc1cc(ccc1O)[C@@H]1Oc2c(cc(cc2O)[C@H]2Oc3cc(O)cc(O)c3C(=O)[C@@H]2O)[C@H]1CO C25H22O10 0 Marvin 26.1 7 2026-09-22 +C08717 InChI InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1 C25H22O10 0 Marvin 26.1 7 2026-09-22 +C08717 InChIKey BMLIIPOXVWESJG-LMBCONBSSA-N Marvin 26.1 7 2026-09-22 +C08718 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C29H34O17 0 Marvin 26.1 7 2026-09-22 +C08718 InChI InChI=1S/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1 C29H34O17 0 Marvin 26.1 7 2026-09-22 +C08718 InChIKey CILLXFBAACIQNS-BTXJZROQSA-N Marvin 26.1 7 2026-09-22 +C08719 SMILE CC(C)=CCc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2ccc(O)c(CC=C(C)C)c2O1 C30H36O4 0 Marvin 26.1 7 2026-09-22 +C08719 InChI InChI=1S/C30H36O4/c1-18(2)7-10-21-15-23(16-22(29(21)33)11-8-19(3)4)28-17-27(32)25-13-14-26(31)24(30(25)34-28)12-9-20(5)6/h7-9,13-16,28,31,33H,10-12,17H2,1-6H3/t28-/m0/s1 C30H36O4 0 Marvin 26.1 7 2026-09-22 +C08719 InChIKey IORSRBKNYXPSDO-NDEPHWFRSA-N Marvin 26.1 7 2026-09-22 +C08720 SMILE Oc1ccc(\C=C2/Oc3c(ccc(O)c3O)C2=O)cc1O C15H10O6 0 Marvin 26.1 7 2026-09-22 +C08720 InChI InChI=1S/C15H10O6/c16-9-3-1-7(5-11(9)18)6-12-13(19)8-2-4-10(17)14(20)15(8)21-12/h1-6,16-18,20H/b12-6- C15H10O6 0 Marvin 26.1 7 2026-09-22 +C08720 InChIKey PNIFOHGQPKXLJE-SDQBBNPISA-N Marvin 26.1 7 2026-09-22 +C08722 SMILE Oc1cc2O\C(=C/c3ccccc3)C(=O)c2c2OCOc12 C16H10O5 0 Marvin 26.1 7 2026-09-22 +C08722 InChI InChI=1S/C16H10O5/c17-10-7-11-13(16-15(10)19-8-20-16)14(18)12(21-11)6-9-4-2-1-3-5-9/h1-7,17H,8H2/b12-6- C16H10O5 0 Marvin 26.1 7 2026-09-22 +C08722 InChIKey KLYHONUCJQKOKE-SDQBBNPISA-N Marvin 26.1 7 2026-09-22 +C08723 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](OC(=O)CC([O-])=O)[C@H](O)[C@H]4O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C42H38O23 -2 Marvin 26.1 7 2026-09-22 +C08723 InChI InChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p-2/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H38O23 -2 Marvin 26.1 7 2026-09-22 +C08723 InChIKey HOQNHEQPPFYHLF-QBMVVDGVSA-L Marvin 26.1 7 2026-09-22 +C08724 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)c(O)c2O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-22 +C08724 InChI InChI=1S/C15H12O6/c16-10(9-3-6-12(18)15(21)14(9)20)4-1-8-2-5-11(17)13(19)7-8/h1-7,17-21H/b4-1+ C15H12O6 0 Marvin 26.1 7 2026-09-22 +C08724 InChIKey GSBNFGRTUCCBTK-DAFODLJHSA-N Marvin 26.1 7 2026-09-22 +C08725 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-22 +C08725 InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O15 0 Marvin 26.1 7 2026-09-22 +C08725 InChIKey SLCKJKWFULXZBD-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-22 +C08726 SMILE [Cl-].COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO6 -2 Marvin 26.1 7 2026-09-22 +C08726 InChI InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H/p-2 C16H11ClO6 -2 Marvin 26.1 7 2026-09-22 +C08726 InChIKey OGBSHLKSHNAPEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08727 SMILE [Cl-].COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11ClO7 -2 Marvin 26.1 7 2026-09-22 +C08727 InChI InChI=1S/C16H12O7.ClH/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16;/h2-6H,1H3,(H4-,17,18,19,20,21);1H/p-2 C16H11ClO7 -2 Marvin 26.1 7 2026-09-22 +C08727 InChIKey QULMBDNPZCFSPR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C08728 SMILE Oc1cc(O)c2c(c1)oc1cc3cc([O-])c(O)cc3[o+]c21 C15H8O6 0 Marvin 26.1 7 2026-09-22 +C08728 InChI InChI=1S/C15H8O6/c16-7-3-10(19)14-12(4-7)20-13-2-6-1-8(17)9(18)5-11(6)21-15(13)14/h1-5H,(H3-,16,17,18,19) C15H8O6 0 Marvin 26.1 7 2026-09-22 +C08728 InChIKey MTJMCDKXNOATIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08729 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-22 +C08729 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-22 +C08729 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C08730 SMILE Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +C08730 InChI InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6- C15H10O5 0 Marvin 26.1 7 2026-09-22 +C08730 InChIKey RGNXWPVNPFAADO-NSIKDUERSA-N Marvin 26.1 7 2026-09-22 +C08731 SMILE COc1cc(O)ccc1C\C=C\c1ccc(O)cc1 C16H16O3 0 Marvin 26.1 7 2026-09-22 +C08731 InChI InChI=1S/C16H16O3/c1-19-16-11-15(18)10-7-13(16)4-2-3-12-5-8-14(17)9-6-12/h2-3,5-11,17-18H,4H2,1H3/b3-2+ C16H16O3 0 Marvin 26.1 7 2026-09-22 +C08731 InChIKey LOHIEGDVOARVPJ-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +C08732 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1 C24H26O4 0 Marvin 26.1 7 2026-09-22 +C08732 InChI InChI=1S/C24H26O4/c1-15(2)5-4-6-16(3)7-10-20-21(12-19(26)13-22(20)27)24-11-17-8-9-18(25)14-23(17)28-24/h5,7-9,11-14,25-27H,4,6,10H2,1-3H3/b16-7+ C24H26O4 0 Marvin 26.1 7 2026-09-22 +C08732 InChIKey KGOOVUKZICPAIZ-FRKPEAEDSA-N Marvin 26.1 7 2026-09-22 +C08733 SMILE [O-]C1=NC(=[NH2+])NC(=[NH2+])N1 C3H6N5O 1 Marvin 26.1 7 2026-09-22 +C08733 InChI InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)/p+1 C3H6N5O 1 Marvin 26.1 7 2026-09-22 +C08733 InChIKey MASBWURJQFFLOO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08734 SMILE [O-]C1=NC(=N)[NH+]=C([O-])[N-]1 C3H2N4O2 -2 Marvin 26.1 7 2026-09-22 +C08734 InChI InChI=1S/C3H3N4O2/c4-1-5-2(8)7-3(9)6-1/h(H3-,4,5,6,7,8,9)/q-1/p-1 C3H3N4O2 -1 Marvin 26.1 7 2026-09-22 +C08734 InChIKey ZWTIPDSEINJUOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08735 SMILE [O-]C1=[NH+]C(Cl)=NC(=[NH2+])[N-]1 C3H3ClN4O 0 Marvin 26.1 7 2026-09-22 +C08735 InChI InChI=1S/C3H2ClN4O/c4-1-6-2(5)8-3(9)7-1/h(H2-,5,6,7,8,9)/q-1/p+1 C3H4ClN4O 1 Marvin 26.1 7 2026-09-22 +C08735 InChIKey ZYWVLBVTSGXHGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C08736 SMILE Oc1nc([O-])nc(Cl)n1 C3HClN3O2 -1 Marvin 26.1 7 2026-09-22 +C08736 InChI InChI=1S/C3H2ClN3O2/c4-1-5-2(8)7-3(9)6-1/h(H2,5,6,7,8,9)/p-1 C3HClN3O2 -1 Marvin 26.1 7 2026-09-22 +C08736 InChIKey YDHNHFNGJCKAIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C08737 SMILE [NH2+]=C1NC(=[NH2+])NC(=[NH2+])N1 C3H9N6 3 Marvin 26.1 7 2026-09-22 +C08737 InChI InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)/p+3 C3H9N6 3 Marvin 26.1 7 2026-09-22 +C08737 InChIKey JDSHMPZPIAZGSV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C08738 SMILE CC1=C[C@@H]2[C@@H]3[C@@H](C1)c1ccc(O)cc1O[C@@]3(Oc1cc(cc(O)c21)-c1cc2ccc(O)cc2o1)c1ccc(O)cc1O C34H26O8 0 Marvin 26.1 7 2026-09-22 +C08738 InChI InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1 C34H26O8 0 Marvin 26.1 7 2026-09-22 +C08738 InChIKey MJJWBJFYYRAYKU-OPKNDJPNSA-N Marvin 26.1 7 2026-09-22 +C08739 SMILE COc1c(O)cc2c(oc3c(OC)c(O)ccc23)c1OC C15H14O6 0 Marvin 26.1 7 2026-09-22 +C08739 InChI InChI=1S/C15H14O6/c1-18-13-9(16)5-4-7-8-6-10(17)14(19-2)15(20-3)12(8)21-11(7)13/h4-6,16-17H,1-3H3 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C08739 InChIKey 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InChI=1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1 C26H32O11 0 Marvin 26.1 7 2026-09-22 +C08754 InChIKey ZZZYHIMVKOHVIH-VILODJCFSA-N Marvin 26.1 7 2026-09-22 +C08755 SMILE CC(C)CC(=O)O[C@@H]1[C@H]2[C@@H](C)[C@@H](O)[C@]3(O)OC[C@@]22[C@H]3[C@@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]2OC1=O C25H34O9 0 Marvin 26.1 7 2026-09-22 +C08755 InChI InChI=1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1 C25H34O9 0 Marvin 26.1 7 2026-09-22 +C08755 InChIKey XYGCQTNZODZWCL-RWTXECNMSA-N Marvin 26.1 7 2026-09-22 +C08756 SMILE C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14 C20H28O7 0 Marvin 26.1 7 2026-09-22 +C08756 InChI InChI=1S/C20H28O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-13,15-17,21,23-25H,5-7H2,1-3H3/t9-,10+,11+,12+,13-,15-,16-,17-,18-,19-,20+/m1/s1 C20H28O7 0 Marvin 26.1 7 2026-09-22 +C08756 InChIKey SYRCAVSNPCUQCQ-ZKNGBWAJSA-N Marvin 26.1 7 2026-09-22 +C08757 SMILE C[C@H]1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14 C20H26O7 0 Marvin 26.1 7 2026-09-22 +C08757 InChI InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-17,23-25H,5-7H2,1-3H3/t9-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 C20H26O7 0 Marvin 26.1 7 2026-09-22 +C08757 InChIKey VLYMLZRDCSQUQF-RZUZYEBMSA-N Marvin 26.1 7 2026-09-22 +C08758 SMILE C[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@@]13C C20H30O6 0 Marvin 26.1 7 2026-09-22 +C08758 InChI 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26.1 7 2026-09-22 +C08781 InChI InChI=1S/C18H18O6/c1-7-4-9(19)16(2)8(7)5-10(20)18-6-23-17(3)13(18)15(22)24-14(17)11(21)12(16)18/h4-5,11-14,21H,6H2,1-3H3/t11-,12-,13+,14+,16-,17+,18-/m1/s1 C18H18O6 0 Marvin 26.1 7 2026-09-22 +C08781 InChIKey BHRGGWSNTHQGED-QNHMRRABSA-N Marvin 26.1 7 2026-09-22 +C08782 SMILE COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1[C@H](C)C3=CC(=O)OC3=C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O C25H28O11 0 Marvin 26.1 7 2026-09-22 +C08782 InChI InChI=1S/C25H28O11/c1-9-11-5-15(27)35-13(11)7-23(3)12(9)6-14-24-8-33-25(22(31)32-4,20(29)16(28)18(23)24)19(24)17(21(30)36-14)34-10(2)26/h5,7,9,12,14,16-20,28-29H,6,8H2,1-4H3/t9-,12+,14-,16-,17-,18-,19-,20+,23+,24-,25+/m1/s1 C25H28O11 0 Marvin 26.1 7 2026-09-22 +C08782 InChIKey ZZKFDOQILIXHHH-OKNMSMBGSA-N Marvin 26.1 7 2026-09-22 +C08783 SMILE CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3(C)OC[C@]22[C@@H](C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@H]2[C@@H](O)[C@@H]3O)OC1=O C25H34O9 0 Marvin 26.1 7 2026-09-22 +C08783 InChI 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InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3/b21-9+/t22-,23-,25-,26-,27-,28+,29+,31-,32-,33+,34+,35-,36-,37-,38-,40+,41-,42+/m1/s1 C42H68O13 0 Marvin 26.1 7 2026-09-22 +C08790 InChIKey FHOKVOIILRHONR-NOLKYRRZSA-N Marvin 26.1 7 2026-09-22 +C08791 SMILE C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C48H78O18 0 Marvin 26.1 7 2026-09-22 +C08791 InChI InChI=1S/C48H78O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-30,32-44,49-50,52-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C48H78O18 0 Marvin 26.1 7 2026-09-22 +C08791 InChIKey UHWXBWBOPABGIG-XRSBSPCNSA-N Marvin 26.1 7 2026-09-22 +C08792 SMILE C[C@H](CC\C=C(/C)CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C48H80O18 0 Marvin 26.1 7 2026-09-22 +C08792 InChI InChI=1S/C48H80O18/c1-22(20-61-42-40(59)38(57)35(54)29(65-42)21-62-43-39(58)36(55)33(52)27(18-49)63-43)9-8-10-23(2)24-15-16-46(5)30-13-11-25-26(48(30,7)31(51)17-47(24,46)6)12-14-32(45(25,3)4)66-44-41(60)37(56)34(53)28(19-50)64-44/h9,11,23-24,26-44,49-60H,8,10,12-21H2,1-7H3/b22-9+/t23-,24-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43-,44+,46+,47-,48+/m1/s1 C48H80O18 0 Marvin 26.1 7 2026-09-22 +C08792 InChIKey WWDDJYHDZQBKBW-POHRRBMFSA-N Marvin 26.1 7 2026-09-22 +C08793 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C C32H46O9 0 Marvin 26.1 7 2026-09-22 +C08793 InChI InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H46O9 0 Marvin 26.1 7 2026-09-22 +C08793 InChIKey IHTCCHVMPGDDSL-IVNGUWCNSA-N Marvin 26.1 7 2026-09-22 +C08794 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H46O8 0 Marvin 26.1 7 2026-09-22 +C08794 InChI InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H46O8 0 Marvin 26.1 7 2026-09-22 +C08794 InChIKey IXQKXEUSCPEQRD-DKRGWESNSA-N Marvin 26.1 7 2026-09-22 +C08795 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-22 +C08795 InChI InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-22 +C08795 InChIKey DGIGXLXLGBAJJN-TUOUHCSQSA-N Marvin 26.1 7 2026-09-22 +C08796 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H44O7 0 Marvin 26.1 7 2026-09-22 +C08796 InChI InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23,31-32,36-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H44O7 0 Marvin 26.1 7 2026-09-22 +C08796 InChIKey SRPHMISUTWFFKJ-QJNWWGCFSA-N Marvin 26.1 7 2026-09-22 +C08797 SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H44O8 0 Marvin 26.1 7 2026-09-22 +C08797 InChI InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H44O8 0 Marvin 26.1 7 2026-09-22 +C08797 InChIKey NDYMQXYDSVBNLL-MUYMLXPFSA-N Marvin 26.1 7 2026-09-22 +C08798 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-22 +C08798 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18+,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-22 +C08798 InChIKey AOHIGMQGPFTKQX-QZPKXHNASA-N Marvin 26.1 7 2026-09-22 +C08799 SMILE CC(C)(O)C(O)CC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O8 0 Marvin 26.1 7 2026-09-22 +C08799 InChI InChI=1S/C30H46O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,16-20,23,31-33,37-38H,10-14H2,1-8H3/t16-,17+,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C30H46O8 0 Marvin 26.1 7 2026-09-22 +C08799 InChIKey ABNDMUIXCBUBLO-REQJDAJISA-N Marvin 26.1 7 2026-09-22 +C08800 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H42O7 0 Marvin 26.1 7 2026-09-22 +C08800 InChI InChI=1S/C30H42O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-13,17,19-20,23,31-32,36-37H,10,14-15H2,1-8H3/b12-11+/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H42O7 0 Marvin 26.1 7 2026-09-22 +C08800 InChIKey NISPVUDLMHQFRQ-MKIKIEMVSA-N Marvin 26.1 7 2026-09-22 +C08801 SMILE CC(C)(O)C(O)CC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H44O8 0 Marvin 26.1 7 2026-09-22 +C08801 InChI InChI=1S/C30H44O8/c1-25(2)15-9-10-19-27(5)13-18(32)23(30(8,38)21(34)12-20(33)26(3,4)37)28(27,6)14-22(35)29(19,7)16(15)11-17(31)24(25)36/h9,11,16,18-20,23,31-33,37-38H,10,12-14H2,1-8H3/t16-,18-,19+,20?,23+,27+,28-,29+,30+/m1/s1 C30H44O8 0 Marvin 26.1 7 2026-09-22 +C08801 InChIKey FBGLZDYMEULGSX-IDZQOQCMSA-N Marvin 26.1 7 2026-09-22 +C08802 SMILE CC(C)(O)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H44O7 0 Marvin 26.1 7 2026-09-22 +C08802 InChI InChI=1S/C30H44O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,13,17,19-20,23,31-32,36-37H,10-12,14-15H2,1-8H3/t17-,19-,20+,23+,27+,28-,29+,30+/m1/s1 C30H44O7 0 Marvin 26.1 7 2026-09-22 +C08802 InChIKey PIGAXYFCLPQWOD-ILFSFOJUSA-N Marvin 26.1 7 2026-09-22 +C08803 SMILE CC(C)(O)\C=C\C(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H46O7 0 Marvin 26.1 7 2026-09-22 +C08803 InChI InChI=1S/C30H46O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,11-12,17-20,23-24,31-32,35-37H,10,13-15H2,1-8H3/b12-11+/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H46O7 0 Marvin 26.1 7 2026-09-22 +C08803 InChIKey AOHIGMQGPFTKQX-SSGGGWRTSA-N Marvin 26.1 7 2026-09-22 +C08804 SMILE CC(C)(O)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O7 0 Marvin 26.1 7 2026-09-22 +C08804 InChI InChI=1S/C30H48O7/c1-25(2,36)12-11-21(33)30(8,37)23-19(32)14-27(5)20-10-9-16-17(13-18(31)24(35)26(16,3)4)29(20,7)22(34)15-28(23,27)6/h9,17-20,23-24,31-32,35-37H,10-15H2,1-8H3/t17-,18-,19-,20+,23+,24-,27+,28-,29+,30+/m1/s1 C30H48O7 0 Marvin 26.1 7 2026-09-22 +C08804 InChIKey VVBWBGOEAVGFTN-SYJGCRHZSA-N 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InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1 C29H40O8 0 Marvin 26.1 7 2026-09-22 +C08810 InChIKey LLPOMLNTBDOEOC-LYUHEGIFSA-N Marvin 26.1 7 2026-09-22 +C08811 SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C C27H44O7 0 Marvin 26.1 7 2026-09-22 +C08811 InChI InChI=1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1 C27H44O7 0 Marvin 26.1 7 2026-09-22 +C08811 InChIKey LQGNCUXDDPRDJH-UKTRSHMFSA-N Marvin 26.1 7 2026-09-22 +C08813 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-22 +C08813 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,23-,24+,25-,26-,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +C08813 InChIKey OILXMJHPFNGGTO-ZAUYPBDWSA-N Marvin 26.1 7 2026-09-22 +C08814 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-22 +C08814 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-22 +C08814 InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N Marvin 26.1 7 2026-09-22 +C08816 SMILE C[C@H]1OC(=O)[C@@H](C)[C@@H]1C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H44O8 0 Marvin 26.1 7 2026-09-22 +C08816 InChI InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15+,16-,17-,19-,21+,22-,23-,24+,26+,27+,28+,29+/m0/s1 C29H44O8 0 Marvin 26.1 7 2026-09-22 +C08816 InChIKey NEFYSBQJYCICOG-YSEUJXISSA-N Marvin 26.1 7 2026-09-22 +C08817 SMILE C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-22 +C08817 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +C08817 InChIKey OSELKOCHBMDKEJ-JUGJNGJRSA-N Marvin 26.1 7 2026-09-22 +C08819 SMILE C[C@@H](CO)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O7 0 Marvin 26.1 7 2026-09-22 +C08819 InChI InChI=1S/C27H44O7/c1-15(14-28)5-6-23(32)26(4,33)22-8-10-27(34)17-11-19(29)18-12-20(30)21(31)13-24(18,2)16(17)7-9-25(22,27)3/h11,15-16,18,20-23,28,30-34H,5-10,12-14H2,1-4H3/t15-,16+,18+,20-,21+,22+,23-,24-,25-,26-,27-/m1/s1 C27H44O7 0 Marvin 26.1 7 2026-09-22 +C08819 InChIKey JQNVCUBPURTQPQ-GYVHUXHASA-N Marvin 26.1 7 2026-09-22 +C08821 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-22 +C08821 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +C08821 InChIKey OSELKOCHBMDKEJ-WGMIZEQOSA-N Marvin 26.1 7 2026-09-22 +C08823 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3 C28H44O 0 Marvin 26.1 7 2026-09-22 +C08823 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22,24-25,29H,10-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +C08823 InChIKey VILFZDAFELACSG-CMNOFMQQSA-N Marvin 26.1 7 2026-09-22 +C08825 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-22 +C08825 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +C08825 InChIKey LMYZQUNLYGJIHI-SPONXPENSA-N Marvin 26.1 7 2026-09-22 +C08829 SMILE CC(CO)[C@H](C)C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O7 0 Marvin 26.1 7 2026-09-22 +C08829 InChI 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InChI=1S/C26H30O8/c1-7-15(27)17-20(30)13(19(29)12-9-10-25(3,4)34-22(12)17)11-14-21(31)18(16(28)8-2)24(33)26(5,6)23(14)32/h9-10,29-30,32-33H,7-8,11H2,1-6H3/p-2 C26H28O8 -2 Marvin 26.1 7 2026-09-22 +C09004 InChIKey KFOIHZFXWKXAHE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C09005 SMILE COc1cc2OC(C)(C)C=Cc2cc1C(C)=O C14H16O3 0 Marvin 26.1 7 2026-09-22 +C09005 InChI InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3 C14H16O3 0 Marvin 26.1 7 2026-09-22 +C09005 InChIKey WXVLCNREBFDEKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09006 SMILE CC(=O)c1cc2C=CC(C)(C)Oc2cc1O C13H14O3 0 Marvin 26.1 7 2026-09-22 +C09006 InChI InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3 C13H14O3 0 Marvin 26.1 7 2026-09-22 +C09006 InChIKey SVUVYHFYZBCYRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09007 SMILE O=C1C=C(CCc2ccccc2)Oc2ccccc12 C17H14O2 0 Marvin 26.1 7 2026-09-22 +C09007 InChI 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InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19-4)6-13(21-11)16(2,3)18/h5,7,13,18H,6H2,1-4H3/t13-/m0/s1 C16H18O5 0 Marvin 26.1 7 2026-09-22 +C09016 InChIKey DGFLRNOCLJGHLY-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C09017 SMILE COc1ccc2C=CC(C)(C)Oc2c1 C12H14O2 0 Marvin 26.1 7 2026-09-22 +C09017 InChI InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 C12H14O2 0 Marvin 26.1 7 2026-09-22 +C09017 InChIKey CPTJXGLQLVPIGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09018 SMILE COc1cc2OC(C)(C)C=Cc2cc1OC C13H16O3 0 Marvin 26.1 7 2026-09-22 +C09018 InChI InChI=1S/C13H16O3/c1-13(2)6-5-9-7-11(14-3)12(15-4)8-10(9)16-13/h5-8H,1-4H3 C13H16O3 0 Marvin 26.1 7 2026-09-22 +C09018 InChIKey PTIDGSWTMLSGAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09019 SMILE CC(=O)N1[C@@H]2CC[C@@]34CCO[C@@]33N(CC[C@@]23c2ccccc12)CCC4 C21H26N2O2 0 Marvin 26.1 7 2026-09-22 +C09019 InChI InChI=1S/C21H26N2O2/c1-15(24)23-17-6-3-2-5-16(17)20-10-13-22-12-4-8-19(9-7-18(20)23)11-14-25-21(19,20)22/h2-3,5-6,18H,4,7-14H2,1H3/t18-,19-,20-,21+/m1/s1 C21H26N2O2 0 Marvin 26.1 7 2026-09-22 +C09019 InChIKey APHMCINPFLAAQH-NCYKPQTJSA-N Marvin 26.1 7 2026-09-22 +C09020 SMILE COC(=O)C1=CO[C@H](O)[C@H]2[C@@H]1Cc1[nH+]c(cc3c4cc(O)ccc4n([C@@H]2C)c13)C([O-])=O C22H20N2O7 0 Marvin 26.1 7 2026-09-22 +C09020 InChI InChI=1S/C22H20N2O7/c1-9-18-12(14(21(28)30-2)8-31-22(18)29)6-15-19-13(7-16(23-15)20(26)27)11-5-10(25)3-4-17(11)24(9)19/h3-5,7-9,12,18,22,25,29H,6H2,1-2H3,(H,26,27)/t9-,12-,18-,22+/m1/s1 C22H20N2O7 0 Marvin 26.1 7 2026-09-22 +C09020 InChIKey DJWXVEDJWPDUBQ-DEALGVFLSA-N Marvin 26.1 7 2026-09-22 +C09021 SMILE C\C=C1\C[NH+](C)[C@@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1C2CO C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +C09021 InChI InChI=1S/C20H24N2O2/c1-3-12-10-22(2)18-8-15-13-6-4-5-7-17(13)21-20(15)19(24)9-14(12)16(18)11-23/h3-7,14,16,18,21,23H,8-11H2,1-2H3/p+1/b12-3-/t14-,16?,18-/m1/s1 C20H25N2O2 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InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +C09024 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-22 +C09025 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09025 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09025 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-22 +C09026 SMILE COC(=O)C1(CO)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +C09026 InChI InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 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InChI=1S/C15H14O5/c1-15(2)4-3-9-12(20-15)6-11(18)13-10(17)5-8(7-16)19-14(9)13/h3-6,16,18H,7H2,1-2H3/p-1 C15H13O5 -1 Marvin 26.1 7 2026-09-22 +C09029 InChIKey QLDUXSCWWAQMTC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09030 SMILE CC1=CC(=O)c2c([O-])c3C=CC(O)(CO)COc3cc2O1 C15H13O6 -1 Marvin 26.1 7 2026-09-22 +C09030 InChI InChI=1S/C15H14O6/c1-8-4-10(17)13-12(21-8)5-11-9(14(13)18)2-3-15(19,6-16)7-20-11/h2-5,16,18-19H,6-7H2,1H3/p-1 C15H13O6 -1 Marvin 26.1 7 2026-09-22 +C09030 InChIKey IVVDHMXDSFGHMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09031 SMILE CC(C)=CCc1c2OC(C)(C)C=Cc2cc2C(=O)C=C(CO)Oc12 C20H22O4 0 Marvin 26.1 7 2026-09-22 +C09031 InChI InChI=1S/C20H22O4/c1-12(2)5-6-15-18-13(7-8-20(3,4)24-18)9-16-17(22)10-14(11-21)23-19(15)16/h5,7-10,21H,6,11H2,1-4H3 C20H22O4 0 Marvin 26.1 7 2026-09-22 +C09031 InChIKey GTKAFJOQXBXVJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09032 SMILE C=Cc1cncc2C(=O)N3CCc4c([nH]c5ccccc45)C3=Cc12 C20H15N3O 0 Marvin 26.1 7 2026-09-22 +C09032 InChI 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2026-09-22 +C09035 SMILE CC[C@@]12CCC[NH+]3CCc4c([C@H]13)n(C(=C2)C(=O)OC)c1ccccc41 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +C09035 InChI InChI=1S/C21H24N2O2/c1-3-21-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(18(15)19(21)22)17(13-21)20(24)25-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/p+1/t19-,21+/m1/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +C09035 InChIKey OZDNDGXASTWERN-CTNGQTDRSA-O Marvin 26.1 7 2026-09-22 +C09036 SMILE C\C=C1\C[NH+]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2 C18H21N2 1 Marvin 26.1 7 2026-09-22 +C09036 InChI InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/p+1/b13-3-/t14-/m1/s1 C18H21N2 1 Marvin 26.1 7 2026-09-22 +C09036 InChIKey LCVACABZTLIWCE-CRAFIKPXSA-O Marvin 26.1 7 2026-09-22 +C09037 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09037 InChI InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17-,20-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09037 InChIKey DTDADHMBRZKXSC-GKASHWOUSA-O Marvin 26.1 7 2026-09-22 +C09038 SMILE CCC(=O)N1[C@@H]2CC[C@]34CCO[C@@]33N(CC[C@@]23c2cc(OC)c(OC)c(O)c12)CCC4 C24H32N2O5 0 Marvin 26.1 7 2026-09-22 +C09038 InChI InChI=1S/C24H32N2O5/c1-4-18(27)26-17-6-8-22-7-5-11-25-12-9-23(17,24(22,25)31-13-10-22)15-14-16(29-2)21(30-3)20(28)19(15)26/h14,17,28H,4-13H2,1-3H3/t17-,22-,23-,24+/m1/s1 C24H32N2O5 0 Marvin 26.1 7 2026-09-22 +C09038 InChIKey BJYVZJQGRUSSBS-BMZZKGLRSA-N Marvin 26.1 7 2026-09-22 +C09039 SMILE COC(=O)C1(CO)[C@H]2C[C@H]([NH2+]C\C2=C/C)[C@@]23Nc4ccccc4[C@@]12CCO3 C21H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09039 InChI InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+/t15-,17-,19?,20-,21-/m0/s1 C21H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09039 InChIKey OQJSSGHGITUGKL-ZJADWROOSA-O Marvin 26.1 7 2026-09-22 +C09040 SMILE COC(=O)[C@@H]1C[C@]23CCC[NH+]4CC[C@]5([C@H]24)c2ccccc2N(C=O)[C@]15CC3 C22H27N2O3 1 Marvin 26.1 7 2026-09-22 +C09040 InChI InChI=1S/C22H26N2O3/c1-27-18(26)16-13-20-7-4-11-23-12-10-21(19(20)23)15-5-2-3-6-17(15)24(14-25)22(16,21)9-8-20/h2-3,5-6,14,16,19H,4,7-13H2,1H3/p+1/t16-,19-,20+,21+,22+/m0/s1 C22H27N2O3 1 Marvin 26.1 7 2026-09-22 +C09040 InChIKey XGYZDZNXCXHGBV-WVCANSMHSA-O Marvin 26.1 7 2026-09-22 +C09041 SMILE COc1cccc2c1N([C@@H]1C[C@H]3CC[NH+]4CC[C@@]21[C@H]4\C3=C\C)C(C)=O C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +C09041 InChI InChI=1S/C21H26N2O2/c1-4-15-14-8-10-22-11-9-21(20(15)22)16-6-5-7-17(25-3)19(16)23(13(2)24)18(21)12-14/h4-7,14,18,20H,8-12H2,1-3H3/p+1/b15-4+/t14-,18-,20-,21-/m1/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +C09041 InChIKey CCNTUVFHVFQEJI-ULBRXFQASA-O Marvin 26.1 7 2026-09-22 +C09042 SMILE CC[C@@]12CCC[NH+]3CC[C@@]4([C@@H](CC1)N(C(C)=O)c1c4cccc1OC)[C@@H]23 C22H31N2O2 1 Marvin 26.1 7 2026-09-22 +C09042 InChI InChI=1S/C22H30N2O2/c1-4-21-10-6-13-23-14-12-22(20(21)23)16-7-5-8-17(26-3)19(16)24(15(2)25)18(22)9-11-21/h5,7-8,18,20H,4,6,9-14H2,1-3H3/p+1/t18-,20-,21-,22-/m1/s1 C22H31N2O2 1 Marvin 26.1 7 2026-09-22 +C09042 InChIKey ARQOGCYMPUOVHK-ZHHKINOHSA-O Marvin 26.1 7 2026-09-22 +C09043 SMILE C[NH+](C)CCc1c([nH]c2ccccc12)[C@@H]1[C@@H]2[C@H](C=C(C)CC2(C)C)[C@]23Nc4ccccc4[C@]12CC[NH+]3C C33H44N4 2 Marvin 26.1 7 2026-09-22 +C09043 InChI InChI=1S/C33H42N4/c1-21-19-25-28(31(2,3)20-21)29(30-23(15-17-36(4)5)22-11-7-9-13-26(22)34-30)32-16-18-37(6)33(25,32)35-27-14-10-8-12-24(27)32/h7-14,19,25,28-29,34-35H,15-18,20H2,1-6H3/p+2/t25-,28-,29-,32+,33+/m0/s1 C33H44N4 2 Marvin 26.1 7 2026-09-22 +C09043 InChIKey RTHNIWHULJBNTJ-BXFVMDGOSA-P Marvin 26.1 7 2026-09-22 +C09044 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1C C16H13O5 -1 Marvin 26.1 7 2026-09-22 +C09044 InChI InChI=1S/C16H14O5/c1-7-4-10(17)15-13(21-7)5-9-8(2)12(20-3)6-11(18)14(9)16(15)19/h4-6,18-19H,1-3H3/p-1 C16H13O5 -1 Marvin 26.1 7 2026-09-22 +C09044 InChIKey RWYDRASBOZUJPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09045 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CC(=O)C[C@](C1)([C@H](C)O)[C@@H]23 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C09045 InChI InChI=1S/C21H24N2O4/c1-12(24)20-9-13(25)11-23-8-7-21(19(20)23)15-5-3-4-6-16(15)22-17(21)14(10-20)18(26)27-2/h3-6,12,19,22,24H,7-11H2,1-2H3/p+1/t12-,19-,20-,21-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C09045 InChIKey CQSFDKICYDHRGT-XSGSXHBCSA-O Marvin 26.1 7 2026-09-22 +C09046 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2Cn3ccc4c5cc(OC)c(OC)cc5nc4c3C[C@H]12 C23H24N2O5 0 Marvin 26.1 7 2026-09-22 +C09046 InChI InChI=1S/C23H24N2O5/c1-12-16-10-25-6-5-13-15-8-20(27-2)21(28-3)9-18(15)24-22(13)19(25)7-14(16)17(11-30-12)23(26)29-4/h5-6,8-9,11-12,14,16H,7,10H2,1-4H3/t12-,14-,16-/m0/s1 C23H24N2O5 0 Marvin 26.1 7 2026-09-22 +C09046 InChIKey TWZUULCDVYYPNU-NOLJZWGESA-N Marvin 26.1 7 2026-09-22 +C09047 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +C09047 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +C09047 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09048 SMILE CC1=CC(=O)c2c(O1)c1C=CC(C)(C)Oc1c1C=CC(C)(C)Oc21 C20H20O4 0 Marvin 26.1 7 2026-09-22 +C09048 InChI InChI=1S/C20H20O4/c1-11-10-14(21)15-17(22-11)12-6-8-19(2,3)23-16(12)13-7-9-20(4,5)24-18(13)15/h6-10H,1-5H3 C20H20O4 0 Marvin 26.1 7 2026-09-22 +C09048 InChIKey CUFLINMPEWUGEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09049 SMILE COc1c2C(=O)C=C(C)Oc2cc2occc12 C13H10O4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H24N2O/c1-5-20(4)11-14(10-13(2)3)22-19(20)18(23)16-12-21-17-9-7-6-8-15(16)17/h5-10,12,14,19,21-22H,1,11H2,2-4H3/p+1/t14-,19+,20+/m1/s1 C20H25N2O 1 Marvin 26.1 7 2026-09-22 +C09051 InChIKey ZSWYXBSEVUNDFU-UAOJZALGSA-O Marvin 26.1 7 2026-09-22 +C09052 SMILE CC1=N[C@H](C(=O)c2c[nH]c3ccccc23)[C@](C)(C1)C=C C17H18N2O 0 Marvin 26.1 7 2026-09-22 +C09052 InChI InChI=1S/C17H18N2O/c1-4-17(3)9-11(2)19-16(17)15(20)13-10-18-14-8-6-5-7-12(13)14/h4-8,10,16,18H,1,9H2,2-3H3/t16-,17+/m1/s1 C17H18N2O 0 Marvin 26.1 7 2026-09-22 +C09052 InChIKey WQTYIKZACFUZJB-SJORKVTESA-N Marvin 26.1 7 2026-09-22 +C09053 SMILE CC(C)=CCc1c2C=CC(=O)Oc2c(O)c2occc12 C16H14O4 0 Marvin 26.1 7 2026-09-22 +C09053 InChI InChI=1S/C16H14O4/c1-9(2)3-4-10-11-5-6-13(17)20-16(11)14(18)15-12(10)7-8-19-15/h3,5-8,18H,4H2,1-2H3 C16H14O4 0 Marvin 26.1 7 2026-09-22 +C09053 InChIKey KDXVVZMYSLWJMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09054 SMILE CN1CCc2c([nH]c3ccccc23)C1C=C(C)C C16H20N2 0 Marvin 26.1 7 2026-09-22 +C09054 InChI InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3 C16H20N2 0 Marvin 26.1 7 2026-09-22 +C09054 InChIKey RCNFEGDNDAQFRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09055 SMILE C[C@@H]1C(=O)[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]11C[C@H](OC1=O)c1ccoc1 C24H28O9 0 Marvin 26.1 7 2026-09-22 +C09055 InChI InChI=1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1 C24H28O9 0 Marvin 26.1 7 2026-09-22 +C09055 InChIKey OATKJIMDMRXKBR-ATQQKGJMSA-N Marvin 26.1 7 2026-09-22 +C09056 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C([O-])c2ccc(O)cc2OC1=O C24H29O4 -1 Marvin 26.1 7 2026-09-22 +C09056 InChI InChI=1S/C24H30O4/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-13-21-23(26)20-14-12-19(25)15-22(20)28-24(21)27/h7,9,11-12,14-15,25-26H,5-6,8,10,13H2,1-4H3/p-1/b17-9+,18-11+ C24H29O4 -1 Marvin 26.1 7 2026-09-22 +C09056 InChIKey BRIROITVQMZRGP-XURGJTJWSA-M Marvin 26.1 7 2026-09-22 +C09057 SMILE C[C@H](CCC1OC1(C)C)[C@@H]1CCC(C)=C2CC=C(C)[C@H]2[C@@H]1O C20H32O2 0 Marvin 26.1 7 2026-09-22 +C09057 InChI InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,16-19,21H,6,8-11H2,1-5H3/t13-,16+,17?,18-,19-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +C09057 InChIKey YBQDGKYVLDZIDN-SGKAGNBOSA-N Marvin 26.1 7 2026-09-22 +C09058 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)CCC1=CC(=O)OC1 C24H34O7 0 Marvin 26.1 7 2026-09-22 +C09058 InChI InChI=1S/C24H34O7/c1-15-10-20(31-17(3)26)24(14-29-16(2)25)19(6-5-8-23(24)13-30-23)22(15,4)9-7-18-11-21(27)28-12-18/h11,15,19-20H,5-10,12-14H2,1-4H3/t15-,19-,20+,22+,23+,24+/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-22 +C09058 InChIKey RNYBNBANBCQZON-PGQNDPHJSA-N Marvin 26.1 7 2026-09-22 +C09059 SMILE CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)\C2=C\O[C@@H]2OC(=O)C(C)=C2)C2=C1CCCC2(C)C C21H24O7 0 Marvin 26.1 7 2026-09-22 +C09059 InChI InChI=1S/C21H24O7/c1-10-8-14(27-19(10)23)25-9-13-15-17(26-11(2)22)12-6-5-7-21(3,4)16(12)18(15)28-20(13)24/h8-9,14-15,17-18H,5-7H2,1-4H3/b13-9+/t14-,15-,17+,18-/m1/s1 C21H24O7 0 Marvin 26.1 7 2026-09-22 +C09059 InChIKey DLRIUVHQJRZTMZ-PLPBJLQDSA-N Marvin 26.1 7 2026-09-22 +C09060 SMILE O=C1Oc2c(C=C1)ccc1occc21 C11H6O3 0 Marvin 26.1 7 2026-09-22 +C09060 InChI InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H C11H6O3 0 Marvin 26.1 7 2026-09-22 +C09060 InChIKey XDROKJSWHURZGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09061 SMILE Cc1cccc2[C@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@@H](C([O-])=O)c12 C18H19O3 -1 Marvin 26.1 7 2026-09-22 +C09061 InChI InChI=1S/C18H20O3/c1-10-4-3-5-12-13-6-7-18(21)9-17(13,8-11(18)2)15(14(10)12)16(19)20/h3-5,13,15,21H,2,6-9H2,1H3,(H,19,20)/p-1/t13-,15-,17+,18+/m1/s1 C18H19O3 -1 Marvin 26.1 7 2026-09-22 +C09061 InChIKey IFYWTLQMNWNCFH-WCZJQEMASA-M Marvin 26.1 7 2026-09-22 +C09062 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)C4=C[C@H]5CC[C@@]4([C@@H](O)C5=C)[C@@]3(CC[C@@H]1O)OC2=O C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C09062 InChI InChI=1S/C19H22O6/c1-8-9-3-5-18(14(8)21)10(7-9)12(15(22)23)13-17(2)11(20)4-6-19(13,18)25-16(17)24/h7,9,11-14,20-21H,1,3-6H2,2H3,(H,22,23)/p-1/t9-,11+,12-,13-,14+,17-,18-,19+/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C09062 InChIKey JTZFSLGTRUNHFY-QZVHHHNJSA-M Marvin 26.1 7 2026-09-22 +C09063 SMILE CCC(=O)O[C@@H]1[C@H]2CC[C@H]3C(=C)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O C23H36O6 0 Marvin 26.1 7 2026-09-22 +C09063 InChI InChI=1S/C23H36O6/c1-6-18(26)29-19-14-8-7-13-12(2)15-9-16(24)20(3,4)23(15,28)17(25)10-22(13,19)11-21(14,5)27/h13-17,19,24-25,27-28H,2,6-11H2,1,3-5H3/t13-,14+,15-,16-,17+,19+,21+,22-,23-/m0/s1 C23H36O6 0 Marvin 26.1 7 2026-09-22 +C09063 InChIKey VVXZWGWGAMWPOU-GTPZWBMOSA-N Marvin 26.1 7 2026-09-22 +C09064 SMILE 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InChI=1S/C26H36O11/c1-24-8-15(29)20-12(3-5-35-20)13(24)2-4-25-7-11(6-14(28)21(24)25)26(34,23(25)33)10-36-22-19(32)18(31)17(30)16(9-27)37-22/h3,5,11,13-14,16-19,21-23,27-28,30-34H,2,4,6-10H2,1H3/t11-,13-,14+,16-,17-,18+,19-,21+,22-,23-,24-,25-,26+/m1/s1 C26H36O11 0 Marvin 26.1 7 2026-09-22 +C09132 InChIKey SJBDVPKAXKLGPV-UKNYEQEFSA-N Marvin 26.1 7 2026-09-22 +C09133 SMILE CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@@]12CCN(C)[C@@H]1Nc1ccccc21 C22H26N4 0 Marvin 26.1 7 2026-09-22 +C09133 InChI InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1 C22H26N4 0 Marvin 26.1 7 2026-09-22 +C09133 InChIKey HOYXPMHLHJOGHD-FNAHDJPLSA-N Marvin 26.1 7 2026-09-22 +C09134 SMILE C[C@@H]1[C@@H](OC(=O)\C=C\C=C\c2ccccc2)[C@@]2(OC3(O[C@@H]2[C@@H]2[C@@H]4O[C@]4(CO)[C@@H](O)[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)c1ccccc1)C(C)=C C38H38O10 0 Marvin 26.1 7 2026-09-22 +C09134 InChI InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1 C38H38O10 0 Marvin 26.1 7 2026-09-22 +C09134 InChIKey DLEDLHFNQDHEOJ-HBJWEEFJSA-N Marvin 26.1 7 2026-09-22 +C09135 SMILE CCCCCCCCCCCC12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C C32H48O8 0 Marvin 26.1 7 2026-09-22 +C09135 InChI InChI=1S/C32H48O8/c1-6-7-8-9-10-11-12-13-14-15-30-38-25-23-26-29(18-33,37-26)27(35)31(36)22(16-20(4)24(31)34)32(23,40-30)21(5)17-28(25,39-30)19(2)3/h16,21-23,25-27,33,35-36H,2,6-15,17-18H2,1,3-5H3/t21-,22-,23-,25-,26+,27-,28-,29+,30?,31-,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-22 +C09135 InChIKey SNFRINMTRPQQLE-JQWAAABSSA-N Marvin 26.1 7 2026-09-22 +C09136 SMILE 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InChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21+,22-,23+,26-,27-,29+,30-/m1/s1 C30H40O7 0 Marvin 26.1 7 2026-09-22 +C09143 InChIKey ALKHEZOKTHCOBM-MGZHOKCZSA-N Marvin 26.1 7 2026-09-22 +C09144 SMILE CC=C1C[N@+]2(C)CC[C@]34[C@@H]2C[C@@H]1C1=CN2c5ccccc5[C@]56CC[N@@+]7(C)C\C(=C\C)[C@H](C[C@@H]57)C5=CN(c7ccccc37)[C@]41O[C@@]265 C40H44N4O 2 Marvin 26.1 7 2026-09-22 +C09144 InChI InChI=1S/C40H44N4O/c1-5-25-23-43(3)17-15-37-29-11-7-10-14-34(29)42-22-32-28-20-36-38(16-18-44(36,4)24-26(28)6-2)30-12-8-9-13-33(30)41-21-31(27(25)19-35(37)43)39(37,42)45-40(32,38)41/h5-14,21-22,27-28,35-36H,15-20,23-24H2,1-4H3/q+2/b25-5-,26-6-/t27-,28-,35-,36-,37+,38+,39+,40+,43-,44-/m0/s1 C40H44N4O 2 Marvin 26.1 7 2026-09-22 +C09144 InChIKey DWELRYDMYVJVSL-TUHIATKQSA-N Marvin 26.1 7 2026-09-22 +C09145 SMILE C[C@H]1C[C@@H](O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-22 +C09145 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-22 +C09145 InChIKey MWYYLZRWWNBROW-BDZRSQQBSA-N Marvin 26.1 7 2026-09-22 +C09146 SMILE CC[C@]12CCC[NH+]3CCc4c([C@@H]13)n([C@H](O)C2)c1ccccc41 C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C09146 InChI InChI=1S/C19H24N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,16,18,22H,2,5,8-12H2,1H3/p+1/t16-,18+,19-/m1/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C09146 InChIKey HONLKDDLTAZVQV-NZSAHSFTSA-O Marvin 26.1 7 2026-09-22 +C09147 SMILE CCCC1=CC(=O)Oc2c3[C@@H](O)[C@H](C)[C@@H](C)Oc3c3C=CC(C)(C)Oc3c12 C22H26O5 0 Marvin 26.1 7 2026-09-22 +C09147 InChI 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InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +C09152 InChIKey AFJPGVUCVDCFPM-OBYWIAIFSA-N Marvin 26.1 7 2026-09-22 +C09153 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O C38H60O9 0 Marvin 26.1 7 2026-09-22 +C09153 InChI InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1 C38H60O9 0 Marvin 26.1 7 2026-09-22 +C09153 InChIKey DYHBGVHTKOPQDM-SGPTVBMASA-N Marvin 26.1 7 2026-09-22 +C09154 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-22 +C09154 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-22 +C09154 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09155 SMILE C[C@@H]1[C@@H](O)[C@]2(O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C C20H28O6 0 Marvin 26.1 7 2026-09-22 +C09155 InChI InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-22 +C09155 InChIKey QGVLYPPODPLXMB-UBTYZVCOSA-N Marvin 26.1 7 2026-09-22 +C09156 SMILE COC(=O)C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](C[C@H]1\C(CN2C)=C/C)c1cc2[nH]c3c(CC[NH+]4C[C@H]5C[C@H]([C@@H](C)O)[C@H]4[C@]3(C5)C(=O)OC)c2cc1OC C43H53N4O6 1 Marvin 26.1 7 2026-09-22 +C09156 InChI InChI=1S/C43H52N4O6/c1-7-24-21-46(3)35-17-32-25-10-8-9-11-33(25)44-38(32)31(15-28(24)37(35)41(49)52-5)30-16-34-29(18-36(30)51-4)26-12-13-47-20-23-14-27(22(2)48)40(47)43(19-23,39(26)45-34)42(50)53-6/h7-11,16,18,22-23,27-28,31,35,37,40,44-45,48H,12-15,17,19-21H2,1-6H3/p+1/b24-7-/t22-,23+,27-,28+,31-,35-,37?,40+,43-/m1/s1 C43H53N4O6 1 Marvin 26.1 7 2026-09-22 +C09156 InChIKey UIEKMUULTFWIHX-JXLNMTOASA-O Marvin 26.1 7 2026-09-22 +C09157 SMILE CCCCCCCCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1OC(=O)C(\C)=C\C)C2(C)C C35H52O8 0 Marvin 26.1 7 2026-09-22 +C09157 InChI InChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1 C35H52O8 0 Marvin 26.1 7 2026-09-22 +C09157 InChIKey QWYNFKKVBDGBLL-KFWZAFQTSA-N Marvin 26.1 7 2026-09-22 +C09158 SMILE COc1c2C=CC(C)(C)Oc2c2C(=CC(=O)Oc2c1C(=O)C(\C)=C\C)c1ccccc1 C26H24O5 0 Marvin 26.1 7 2026-09-22 +C09158 InChI InChI=1S/C26H24O5/c1-6-15(2)22(28)21-23(29-5)17-12-13-26(3,4)31-24(17)20-18(14-19(27)30-25(20)21)16-10-8-7-9-11-16/h6-14H,1-5H3/b15-6+ C26H24O5 0 Marvin 26.1 7 2026-09-22 +C09158 InChIKey PMBLOLOJQZPEND-GIDUJCDVSA-N Marvin 26.1 7 2026-09-22 +C09159 SMILE C[C@]1(CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C09159 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/p-1/t15-,16+,18+,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C09159 InChIKey MHVJRKBZMUDEEV-APQLOABGSA-M Marvin 26.1 7 2026-09-22 +C09160 SMILE CN1C[C@@H](C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=N C16H16N3O -1 Marvin 26.1 7 2026-09-22 +C09160 InChI InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)/p-1/t10-,14-/m1/s1 C16H16N3O -1 Marvin 26.1 7 2026-09-22 +C09160 InChIKey GENAHGKEFJLNJB-QMTHXVAHSA-M Marvin 26.1 7 2026-09-22 +C09161 SMILE C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@]2(O)[C@H]3[C@H]1[C@H](C)CCCCCCCC14O[C@@H]5[C@H]([C@@H]6O[C@]6(CO)[C@H]2O)[C@]3(O1)[C@H](C)C[C@@]5(O4)C(C)=C C37H50O9 0 Marvin 26.1 7 2026-09-22 +C09161 InChI InChI=1S/C37H50O9/c1-20(2)33-18-22(4)37-26-29(33)44-35(45-33,46-37)17-13-8-6-7-10-14-21(3)25-23(5)28(42-31(39)24-15-11-9-12-16-24)36(41,27(25)37)32(40)34(19-38)30(26)43-34/h9,11-12,15-16,21-23,25-30,32,38,40-41H,1,6-8,10,13-14,17-19H2,2-5H3/t21-,22-,23+,25+,26-,27-,28+,29-,30+,32-,33-,34+,35?,36-,37-/m1/s1 C37H50O9 0 Marvin 26.1 7 2026-09-22 +C09161 InChIKey IAPHKDDUYAWCMB-FSMYGLCCSA-N Marvin 26.1 7 2026-09-22 +C09162 SMILE CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34)C(C)C C31H38N5O5 -1 Marvin 26.1 7 2026-09-22 +C09162 InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/p-1/t19-,23-,24+,26+,30-,31+/m1/s1 C31H38N5O5 -1 Marvin 26.1 7 2026-09-22 +C09162 InChIKey UJYGDMFEEDNVBF-OGGGUQDZSA-M Marvin 26.1 7 2026-09-22 +C09163 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(C([O-])=O)c2cc1O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +C09163 InChI InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/p-1/t17-,20-/m0/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +C09163 InChIKey ATHWSPHADLLZSS-PXNSSMCTSA-M Marvin 26.1 7 2026-09-22 +C09164 SMILE CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C35H38N5O5 -1 Marvin 26.1 7 2026-09-22 +C09164 InChI InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/p-1/t23-,27-,28+,29+,34-,35+/m1/s1 C35H38N5O5 -1 Marvin 26.1 7 2026-09-22 +C09164 InChIKey HEFIYUQVAZFDEE-MKTPKCENSA-M Marvin 26.1 7 2026-09-22 +C09165 SMILE CC(C)(C=C)C1=Cc2cc3ccoc3cc2OC1=O C16H14O3 0 Marvin 26.1 7 2026-09-22 +C09165 InChI InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3 C16H14O3 0 Marvin 26.1 7 2026-09-22 +C09165 InChIKey FYCCCUNGXGKNJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09166 SMILE OC[C@@]12[C@H]3CC(=C)[C@]4(C[C@H](OC4=O)c4ccoc4)[C@H]1CCC=C2C(=O)O3 C20H20O6 0 Marvin 26.1 7 2026-09-22 +C09166 InChI InChI=1S/C20H20O6/c1-11-7-16-20(10-21)13(17(22)26-16)3-2-4-15(20)19(11)8-14(25-18(19)23)12-5-6-24-9-12/h3,5-6,9,14-16,21H,1-2,4,7-8,10H2/t14-,15+,16+,19+,20-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +C09166 InChIKey GQRWYOWPTLFVDK-AFJOWOCMSA-N Marvin 26.1 7 2026-09-22 +C09167 SMILE CC(C)C[C@@H]1N2C(=O)[C@@](C)(O[C@@]2(O)[C@@H]2CCCN2C1=O)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C30H36N5O5 -1 Marvin 26.1 7 2026-09-22 +C09167 InChI InChI=1S/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/p-1/t18-,22-,23+,24+,29-,30+/m1/s1 C30H36N5O5 -1 Marvin 26.1 7 2026-09-22 +C09167 InChIKey NESVMZOPWPCFAU-ZPRCMDFASA-M Marvin 26.1 7 2026-09-22 +C09168 SMILE O[C@@H](C[C@@]12[C@@H](O)OC[C@]34[C@@H](CC1=C)OC(=O)C3=C[C@@H](O)C[C@H]24)c1ccoc1 C20H22O7 0 Marvin 26.1 7 2026-09-22 +C09168 InChI InChI=1S/C20H22O7/c1-10-4-16-20-9-26-18(24)19(10,7-14(22)11-2-3-25-8-11)15(20)6-12(21)5-13(20)17(23)27-16/h2-3,5,8,12,14-16,18,21-22,24H,1,4,6-7,9H2/t12-,14+,15-,16-,18+,19-,20+/m1/s1 C20H22O7 0 Marvin 26.1 7 2026-09-22 +C09168 InChIKey PNFZVLPHKKVBRI-NZMLQMEOSA-N Marvin 26.1 7 2026-09-22 +C09169 SMILE CC1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CO C22H34O5 0 Marvin 26.1 7 2026-09-22 +C09169 InChI InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13?,14-,16+,18-,19-,20+,21-,22-/m0/s1 C22H34O5 0 Marvin 26.1 7 2026-09-22 +C09169 InChIKey ZRZNJUXESFHSIO-ZXVYJXQESA-N Marvin 26.1 7 2026-09-22 +C09170 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3N(CC[C@@]3(C)c2c1)C([O-])=[NH+]C C16H21N4O3 -1 Marvin 26.1 7 2026-09-22 +C09170 InChI InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/p-1/t13-,16-/m0/s1 C16H21N4O3 -1 Marvin 26.1 7 2026-09-22 +C09170 InChIKey PYEMNABYODPRPP-BBRMVZONSA-M Marvin 26.1 7 2026-09-22 +C09171 SMILE C[C@@]1(CCC[C@@]2(C)[C@H]1CCc1ccc(O)cc21)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-22 +C09171 InChI InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/p-1/t14-,16-,17+/m1/s1 C17H21O3 -1 Marvin 26.1 7 2026-09-22 +C09171 InChIKey VJILEYKNALCDDV-OIISXLGYSA-M Marvin 26.1 7 2026-09-22 +C09172 SMILE CC(O)(CO)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O C19H22O9 0 Marvin 26.1 7 2026-09-22 +C09172 InChI InChI=1S/C19H22O9/c1-16(24,5-20)14-19-6(4-7(21)25-14)17(2)10-8(13(19)28-19)27-15(23)18(10,3)11(22)9-12(17)26-9/h4,8-14,20,22,24H,5H2,1-3H3/t8-,9-,10+,11-,12-,13+,14+,16+,17+,18+,19-/m0/s1 C19H22O9 0 Marvin 26.1 7 2026-09-22 +C09172 InChIKey LCHSSOYHOCFOEO-AXEBLSJMSA-N Marvin 26.1 7 2026-09-22 +C09173 SMILE CC(C)[C@H]1OC(=O)C=C2[C@@]11O[C@@H]1[C@H]1OC(=O)[C@@]3(C)C=CC[C@@]2(C)[C@@H]13 C19H22O5 0 Marvin 26.1 7 2026-09-22 +C09173 InChI InChI=1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1 C19H22O5 0 Marvin 26.1 7 2026-09-22 +C09173 InChIKey NGMZHPQMBVXJMC-DXNUVPBBSA-N Marvin 26.1 7 2026-09-22 +C09174 SMILE CC(C)[C@H]1OC(=O)C=C2C1=C[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09174 InChI InChI=1S/C19H22O6/c1-7(2)12-8-5-10-14-18(3,9(8)6-11(20)24-12)16-13(25-16)15(21)19(14,4)17(22)23-10/h5-7,10,12-16,21H,1-4H3/t10-,12-,13+,14-,15+,16+,18-,19-/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09174 InChIKey KDORDIOOUCRJPK-PAFIYYKWSA-N Marvin 26.1 7 2026-09-22 +C09175 SMILE C[C@@H]1C[C@@]2(CC(C)=CCC[C@@H]2[C@@]1(CO)CC\C(CO)=C\CO)C=O C20H32O4 0 Marvin 26.1 7 2026-09-22 +C09175 InChI InChI=1S/C20H32O4/c1-15-4-3-5-18-19(10-15,13-23)11-16(2)20(18,14-24)8-6-17(12-22)7-9-21/h4,7,13,16,18,21-22,24H,3,5-6,8-12,14H2,1-2H3/b17-7-/t16-,18+,19+,20-/m1/s1 C20H32O4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/m1/s1 C38H60O18 0 Marvin 26.1 7 2026-09-22 +C09189 InChIKey UEDUENGHJMELGK-HYDKPPNVSA-N Marvin 26.1 7 2026-09-22 +C09190 SMILE CC1=C[C@H](O\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CC[C@@H]4O)OC1=O C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09190 InChI InChI=1S/C19H22O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,13-14,16,20H,4-5,7H2,1-3H3/b12-8+/t10-,13+,14-,16+/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09190 InChIKey VOFXXOPWCBSPAA-KCNJUGRMSA-N Marvin 26.1 7 2026-09-22 +C09191 SMILE C[C@@H]1CC[C@H](CC1=O)C(C)(C)[NH2+]CCc1c[nH]c2ccccc12 C20H29N2O 1 Marvin 26.1 7 2026-09-22 +C09191 InChI InChI=1S/C20H28N2O/c1-14-8-9-16(12-19(14)23)20(2,3)22-11-10-15-13-21-18-7-5-4-6-17(15)18/h4-7,13-14,16,21-22H,8-12H2,1-3H3/p+1/t14-,16-/m1/s1 C20H29N2O 1 Marvin 26.1 7 2026-09-22 +C09191 InChIKey YKGQTGZOJCRHNO-GDBMZVCRSA-O Marvin 26.1 7 2026-09-22 +C09192 SMILE C[C@H]1[C@@H]2CCCCCCCCCCCCC\C=C/C34O[C@@H]5[C@@H]6[C@@H]7O[C@]7(CO)[C@@H](O)[C@@](O)([C@@H]2[C@@]6(O3)[C@H](C)C[C@@]5(O4)C(C)=C)C1=O C36H54O8 0 Marvin 26.1 7 2026-09-22 +C09192 InChI InChI=1S/C36H54O8/c1-22(2)32-20-23(3)36-26-29(32)42-34(43-32,44-36)19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-25-24(4)28(38)35(40,27(25)36)31(39)33(21-37)30(26)41-33/h17,19,23-27,29-31,37,39-40H,1,5-16,18,20-21H2,2-4H3/b19-17-/t23-,24+,25+,26-,27-,29-,30+,31-,32-,33+,34?,35-,36-/m1/s1 C36H54O8 0 Marvin 26.1 7 2026-09-22 +C09192 InChIKey WMCDWPXXDIUVBI-VUJIPGEVSA-N Marvin 26.1 7 2026-09-22 +C09193 SMILE CC[C@H]1C[C@@H]2C[NH+]3CCc4c([nH]c5cc(OC)c(cc45)[C@H]4C[C@@H]5C([C@@H](Cc6c4[nH]c4ccccc64)[NH2+]C\C5=C\C)C(=O)OC)[C@](C2)([C@H]13)C(=O)OC C42H52N4O5 2 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InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3/p+1/t12-,13+,14+,17+,18+,19-/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-22 +C09197 InChIKey FAQGZHFLASTWAV-RWANUPMISA-O Marvin 26.1 7 2026-09-22 +C09198 SMILE CCCCC\C=C\C=C\C12O[C@@H]3[C@@H]4[C@@H]5O[C@]5(CO)[C@@H](O)[C@@]5(O)[C@@H](C=C(C)C5=O)[C@@]4(O1)[C@H](C)C[C@@]3(O2)C(C)=C C30H40O8 0 Marvin 26.1 7 2026-09-22 +C09198 InChI InChI=1S/C30H40O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h10-14,19-21,23-25,31,33-34H,2,6-9,15-16H2,1,3-5H3/b11-10+,13-12+/t19-,20-,21-,23-,24+,25-,26-,27+,28?,29-,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-22 +C09198 InChIKey CZCPFHFUOUQBDL-NBYZGKQKSA-N Marvin 26.1 7 2026-09-22 +C09200 SMILE CC[C@@H]1C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]1CO[C@@H]([C@@H]([C@H]2C[C@@H]5N(CCc6c5[nH]c5ccccc65)C\C2=C\C)C(=O)OC)N([C@H]31)c1ccccc41 C40H49N4O3 1 Marvin 26.1 7 2026-09-22 +C09200 InChI InChI=1S/C40H48N4O3/c1-4-23-21-43-17-15-40-30-11-7-9-13-32(30)44-37(40)29(27(23)19-34(40)43)22-47-38(44)35(39(45)46-3)28-18-33-36-26(14-16-42(33)20-24(28)5-2)25-10-6-8-12-31(25)41-36/h5-13,23,27-29,33-35,37-38,41H,4,14-22H2,1-3H3/p+1/b24-5-/t23-,27+,28+,29+,33+,34+,35-,37+,38+,40-/m1/s1 C40H49N4O3 1 Marvin 26.1 7 2026-09-22 +C09200 InChIKey ISDWYSGTYITCHG-OCNKQYNFSA-O Marvin 26.1 7 2026-09-22 +C09201 SMILE C[C@@H]1C[C@@]2(OC3(Cc4ccccc4)O[C@@H]2[C@@H]2C=C(COC(=O)Cc4ccc(O)cc4)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]12O3)C(C)=C C36H38O8 0 Marvin 26.1 7 2026-09-22 +C09201 InChI InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1 C36H38O8 0 Marvin 26.1 7 2026-09-22 +C09201 InChIKey WWZMXEIBZCEIFB-BNTGGEEQSA-N Marvin 26.1 7 2026-09-22 +C09202 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C([C@@H](O)C[C@]13C)C(=O)OC4)[C@@H]2O C20H24O7 0 Marvin 26.1 7 2026-09-22 +C09202 InChI InChI=1S/C20H24O7/c1-7(2)18-13(26-18)14-20(27-14)17(3)5-10(21)12-8(6-24-15(12)22)9(17)4-11-19(20,25-11)16(18)23/h7,9-11,13-14,16,21,23H,4-6H2,1-3H3/t9-,10-,11-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O7 0 Marvin 26.1 7 2026-09-22 +C09202 InChIKey PUJWFVBVNFXCHZ-SQEQANQOSA-N Marvin 26.1 7 2026-09-22 +C09203 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1cc(OC)ccc31 C20H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09203 InChI InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/p+1/t12-,13+,15-,16+,18-,20+/m1/s1 C20H27N2O4 1 Marvin 26.1 7 2026-09-22 +C09203 InChIKey RIHQHYIWKHVLRH-XKTBTPLDSA-O Marvin 26.1 7 2026-09-22 +C09204 SMILE CC(C)[C@]12O[C@H]1[C@@H]1O[C@]11[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@@H]2O C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09204 InChI InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09204 InChIKey DFBIRQPKNDILPW-CIVMWXNOSA-N Marvin 26.1 7 2026-09-22 +C09205 SMILE C[C@H](CCC[C@]1(C)OC\C(CC[C@H]1O)=C\CO)C(=O)CC=C(C)C C20H34O4 0 Marvin 26.1 7 2026-09-22 +C09205 InChI InChI=1S/C20H34O4/c1-15(2)7-9-18(22)16(3)6-5-12-20(4)19(23)10-8-17(11-13-21)14-24-20/h7,11,16,19,21,23H,5-6,8-10,12-14H2,1-4H3/b17-11+/t16-,19-,20+/m1/s1 C20H34O4 0 Marvin 26.1 7 2026-09-22 +C09205 InChIKey XRDHAXIOHKTIGF-JECBFZOVSA-N Marvin 26.1 7 2026-09-22 +C09206 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +C09206 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +C09206 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-22 +C09207 SMILE C[NH+]1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C([O-])=[NH+]c2ccccc12 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09207 InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/p+1/t11-,13?,15+,16+,17-,19-,20-/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09207 InChIKey NFYYATWFXNPTRM-ICFOCEFXSA-O Marvin 26.1 7 2026-09-22 +C09208 SMILE COc1c2N(C)[C@@H]3C=C[C@@]45CC(=O)O[C@@]44[NH+](CC[C@@]34c2cc(c1OC)[C@@]12CCN(C)[C@]3(CCC(=O)N3c3c(O)cccc13)C2=O)CCC5 C37H41N4O7 1 Marvin 26.1 7 2026-09-22 +C09208 InChI InChI=1S/C37H40N4O7/c1-38-17-14-34(21-7-5-8-24(42)28(21)41-26(43)10-13-36(38,41)32(34)45)23-19-22-29(31(47-4)30(23)46-3)39(2)25-9-12-33-11-6-16-40-18-15-35(22,25)37(33,40)48-27(44)20-33/h5,7-9,12,19,25,42H,6,10-11,13-18,20H2,1-4H3/p+1/t25-,33-,34-,35-,36+,37+/m1/s1 C37H41N4O7 1 Marvin 26.1 7 2026-09-22 +C09208 InChIKey SFSFAWRKKRGBKI-ZLEWMSNTSA-O Marvin 26.1 7 2026-09-22 +C09209 SMILE Cc1[nH+]ccc2c3ccccc3[nH]c12 C12H11N2 1 Marvin 26.1 7 2026-09-22 +C09209 InChI InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3/p+1 C12H11N2 1 Marvin 26.1 7 2026-09-22 +C09209 InChIKey PSFDQSOCUJVVGF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C09210 SMILE CC(C)(O)[C@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-22 +C09210 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1 C14H14O4 0 Marvin 26.1 7 2026-09-22 +C09210 InChIKey YRAQEMCYCSSHJG-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +C09211 SMILE CN1CC[C@@]2([C@H]1Nc1ccccc21)[C@]12CCN(C)[C@H]1Nc1c2cccc1[C@]12CC[NH+](C)[C@H]1Nc1ccccc21 C33H39N6 1 Marvin 26.1 7 2026-09-22 +C09211 InChI InChI=1S/C33H38N6/c1-37-18-15-31(21-9-4-6-13-25(21)34-28(31)37)23-11-8-12-24-27(23)36-30-33(24,17-20-39(30)3)32-16-19-38(2)29(32)35-26-14-7-5-10-22(26)32/h4-14,28-30,34-36H,15-20H2,1-3H3/p+1/t28-,29+,30-,31-,32-,33+/m1/s1 C33H39N6 1 Marvin 26.1 7 2026-09-22 +C09211 InChIKey DPVWJPVYOXKFRQ-BDMNMGLZSA-O Marvin 26.1 7 2026-09-22 +C09212 SMILE Oc1cccc2n3C(=O)C=Cc4nccc(c34)c12 C14H8N2O2 0 Marvin 26.1 7 2026-09-22 +C09212 InChI InChI=1S/C14H8N2O2/c17-11-3-1-2-10-13(11)8-6-7-15-9-4-5-12(18)16(10)14(8)9/h1-7,17H C14H8N2O2 0 Marvin 26.1 7 2026-09-22 +C09212 InChIKey KXFAUPPCQVBDBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09213 SMILE C[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H18N2O2 0 Marvin 26.1 7 2026-09-22 +C09213 InChI InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 C14H18N2O2 0 Marvin 26.1 7 2026-09-22 +C09213 InChIKey AOHCBEAZXHZMOR-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C09214 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +C09214 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +C09214 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-22 +C09215 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccccc12 C19H25N2 1 Marvin 26.1 7 2026-09-22 +C09215 InChI InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/p+1/t12-,13-,16-,19-/m0/s1 C19H25N2 1 Marvin 26.1 7 2026-09-22 +C09215 InChIKey LRLCVRYKAFDXKU-DYIBVVGTSA-O Marvin 26.1 7 2026-09-22 +C09216 SMILE COc1cc2C=C(Oc3ccc4C=CC(=O)Oc4c3)C(=O)Oc2cc1O C19H12O7 0 Marvin 26.1 7 2026-09-22 +C09216 InChI InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 C19H12O7 0 Marvin 26.1 7 2026-09-22 +C09216 InChIKey JRHMMVBOTXEHGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09217 SMILE CC[C@H]1[C@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C09217 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14+,15+,16?,17+,18-,19+,20-/m1/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C09217 InChIKey CJDRUOGAGYHKKD-JZQIZOIBSA-O Marvin 26.1 7 2026-09-22 +C09218 SMILE CC[C@@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O9 2 Marvin 26.1 7 2026-09-22 +C09218 InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/p+2/t28-,37+,38-,39-,42-,43-,44-,45+,46+/m1/s1 C46H60N4O9 2 Marvin 26.1 7 2026-09-22 +C09218 InChIKey JXLYSJRDGCGARV-DVOOFMKJSA-P Marvin 26.1 7 2026-09-22 +C09219 SMILE CC[C@]12C[NH+]3C[C@@H](C[C@@](C(=O)OC)(c4[nH]c5ccccc5c4CC3)c3cc4c(cc3OC)N(C)[C@@H]3[C@]44CC[NH+]5CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1O2 C46H58N4O9 2 Marvin 26.1 7 2026-09-22 +C09219 InChI InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/p+2/t27-,36-,37+,38-,39-,42-,43+,44-,45+,46+/m1/s1 C46H58N4O9 2 Marvin 26.1 7 2026-09-22 +C09219 InChIKey LPGWZGMPDKDHEP-HLTPFJCJSA-P Marvin 26.1 7 2026-09-22 +C09220 SMILE CC(C)=CCCC1(C)Oc2c(C)cc3c([nH]c4ccccc34)c2C=C1 C23H25NO 0 Marvin 26.1 7 2026-09-22 +C09220 InChI InChI=1S/C23H25NO/c1-15(2)8-7-12-23(4)13-11-18-21-19(14-16(3)22(18)25-23)17-9-5-6-10-20(17)24-21/h5-6,8-11,13-14,24H,7,12H2,1-4H3 C23H25NO 0 Marvin 26.1 7 2026-09-22 +C09220 InChIKey HTNVFUBCWIYPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09221 SMILE COc1cc(CCCCCc2ccccc2)c2C(=O)C(=O)[N-]c2c1OC C21H22NO4 -1 Marvin 26.1 7 2026-09-22 +C09221 InChI InChI=1S/C21H23NO4/c1-25-16-13-15(12-8-4-7-11-14-9-5-3-6-10-14)17-18(20(16)26-2)22-21(24)19(17)23/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H,22,23,24)/p-1 C21H22NO4 -1 Marvin 26.1 7 2026-09-22 +C09221 InChIKey YRBBTNSJJXHMPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09222 SMILE O=C1Nc2cccc(CCCCCc3ccccc3)c2C1=O C19H19NO2 0 Marvin 26.1 7 2026-09-22 +C09222 InChI InChI=1S/C19H19NO2/c21-18-17-15(12-7-13-16(17)20-19(18)22)11-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,12-13H,2,5-6,10-11H2,(H,20,21,22) C19H19NO2 0 Marvin 26.1 7 2026-09-22 +C09222 InChIKey FHHUFXFTSWTUMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09223 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)C=C2 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C09223 InChI InChI=1S/C17H21NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-7,10,16H,8-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C09223 InChIKey HDNHBCSWFYFPAN-IRXDYDNUSA-O Marvin 26.1 7 2026-09-22 +C09224 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1CC(=O)CC2 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C09224 InChI InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/p+1/t16-,17-/m0/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C09224 InChIKey DAHIQPJTGIHDGO-IRXDYDNUSA-O Marvin 26.1 7 2026-09-22 +C09225 SMILE COc1ccc(cc1OC)[C@]12CC[NH+](C)[C@H]1C[C@H](O)CC2 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +C09225 InChI InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/p+1/t13-,16+,17+/m1/s1 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +C09225 InChIKey KPMLOZVRLWHOBN-COXVUDFISA-O Marvin 26.1 7 2026-09-22 +C09226 SMILE CC[C@@H]1C[NH+]2CCc3c([nH]c4cccc(OC)c34)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +C09226 InChI InChI=1S/C23H30N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h6-8,13-14,16,19,24H,5,9-12H2,1-4H3/p+1/b17-13+/t14-,16+,19+/m1/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +C09226 InChIKey LELBFTMXCIIKKX-QVRQZEMUSA-O Marvin 26.1 7 2026-09-22 +C09227 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CC[C@@]4([C@@H]3C[C@H]12)C([O-])=[NH+]c1ccccc41 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C09227 InChI InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/p+1/t12-,13-,14+,18-,21+/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C09227 InChIKey JMIAZDVHNCCPDM-DAFCLMLCSA-O Marvin 26.1 7 2026-09-22 +C09228 SMILE COc1cc(C=O)cc2c1[nH]c1ccccc21 C14H11NO2 0 Marvin 26.1 7 2026-09-22 +C09228 InChI InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3 C14H11NO2 0 Marvin 26.1 7 2026-09-22 +C09228 InChIKey FWNZQNAJETXQPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09229 SMILE CC[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H36N4 2 Marvin 26.1 7 2026-09-22 +C09229 InChI InChI=1S/C29H34N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h3-10,18-19,26-27,30-32H,2,11-17H2,1H3/p+2/t18-,19-,26+,27-/m0/s1 C29H36N4 2 Marvin 26.1 7 2026-09-22 +C09229 InChIKey BYHWAEAVIGYEBJ-QJTMEEEXSA-P Marvin 26.1 7 2026-09-22 +C09230 SMILE Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 C17H14N2 0 Marvin 26.1 7 2026-09-22 +C09230 InChI InChI=1S/C17H14N2/c1-10-12-7-8-18-11(2)14(12)9-15-13-5-3-4-6-16(13)19-17(10)15/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-22 +C09230 InChIKey ZIXGXMMUKPLXBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09231 SMILE OCc1ccc(o1)-c1nccc2c1[nH]c1ccccc21 C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C09231 InChI InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-12(7-8-17-16)11-3-1-2-4-13(11)18-15/h1-8,18-19H,9H2 C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C09231 InChIKey KFUCYPGCMLPUMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09232 SMILE CN=C([O-])Oc1ccc2N(C)[C@H]3OCC[C@@]3(C)c2c1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C09232 InChI InChI=1S/C14H18N2O3/c1-14-6-7-18-12(14)16(3)11-5-4-9(8-10(11)14)19-13(17)15-2/h4-5,8,12H,6-7H2,1-3H3,(H,15,17)/p-1/t12-,14-/m0/s1 C14H17N2O3 -1 Marvin 26.1 7 2026-09-22 +C09232 InChIKey LXTKNVLLWOLCOV-JSGCOSHPSA-M Marvin 26.1 7 2026-09-22 +C09233 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C55H63N10 1 Marvin 26.1 7 2026-09-22 +C09233 InChI InChI=1S/C55H62N10/c1-61-28-23-51(33-13-6-8-21-41(33)56-46(51)61)35-15-10-16-36-43(35)58-48-53(36,25-30-63(48)3)38-18-12-20-40-45(38)60-50-55(40,27-32-65(50)5)54-26-31-64(4)49(54)59-44-37(17-11-19-39(44)54)52-24-29-62(2)47(52)57-42-22-9-7-14-34(42)52/h6-22,46-50,56-60H,23-32H2,1-5H3/p+1 C55H63N10 1 Marvin 26.1 7 2026-09-22 +C09233 InChIKey DVJSMVZSIBHXAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C09234 SMILE CN1CCC2(C1Nc1ccccc21)c1cccc2c1NC1N(C)CCC21C12CCN(C)C1Nc1c2cccc1C12CC[NH+](C)C1Nc1ccccc21 C44H51N8 1 Marvin 26.1 7 2026-09-22 +C09234 InChI InChI=1S/C44H50N8/c1-49-23-19-41(27-11-5-7-17-33(27)45-37(41)49)29-13-9-15-31-35(29)47-39-43(31,21-25-51(39)3)44-22-26-52(4)40(44)48-36-30(14-10-16-32(36)44)42-20-24-50(2)38(42)46-34-18-8-6-12-28(34)42/h5-18,37-40,45-48H,19-26H2,1-4H3/p+1 C44H51N8 1 Marvin 26.1 7 2026-09-22 +C09234 InChIKey XRCKDTICIIHERM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C09235 SMILE CC[C@]12CCC[NH+](C1)CCc1c(CC2)[nH]c2ccccc12 C19H27N2 1 Marvin 26.1 7 2026-09-22 +C09235 InChI InChI=1S/C19H26N2/c1-2-19-10-5-12-21(14-19)13-9-16-15-6-3-4-7-17(15)20-18(16)8-11-19/h3-4,6-7,20H,2,5,8-14H2,1H3/p+1/t19-/m1/s1 C19H27N2 1 Marvin 26.1 7 2026-09-22 +C09235 InChIKey FDNDLNFGITWTOZ-LJQANCHMSA-O Marvin 26.1 7 2026-09-22 +C09236 SMILE CC[C@H]1C[NH+]2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C([O-])=[NH+]c1ccccc31 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +C09236 InChI InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/p+1/b16-13+/t14-,15-,19-,22+/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +C09236 InChIKey DAXYUDFNWXHGBE-KAXDATADSA-O Marvin 26.1 7 2026-09-22 +C09237 SMILE COC(=O)C1=CN2CCc3c([nH]c4ccccc34)[C@@]2(C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]12 C31H32N4O2 0 Marvin 26.1 7 2026-09-22 +C09237 InChI InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3/t22-,24-,27-,31-/m1/s1 C31H32N4O2 0 Marvin 26.1 7 2026-09-22 +C09237 InChIKey SHKMVIVFLHPOSB-TVRWTGHXSA-N Marvin 26.1 7 2026-09-22 +C09238 SMILE O=C1N2CCc3c([nH]c4ccccc34)C2=Nc2ccccc12 C18H13N3O 0 Marvin 26.1 7 2026-09-22 +C09238 InChI InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 C18H13N3O 0 Marvin 26.1 7 2026-09-22 +C09238 InChIKey ACVGWSKVRYFWRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09239 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@@H]1C3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09239 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15?,17-,18-/m0/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +C09239 InChIKey VTVQHYQGTTVKDE-BZDYDHNVSA-O Marvin 26.1 7 2026-09-22 +C09240 SMILE C1CCc2cn3ccc4c5ccccc5nc4c3cc2C1 C19H16N2 0 Marvin 26.1 7 2026-09-22 +C09240 InChI InChI=1S/C19H16N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-12H,1-2,5-6H2 C19H16N2 0 Marvin 26.1 7 2026-09-22 +C09240 InChIKey UQVUEULZDJRMJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09241 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2Cn3ccc4c5ccccc5nc4c3C[C@H]12 C21H20N2O3 0 Marvin 26.1 7 2026-09-22 +C09241 InChI InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1 C21H20N2O3 0 Marvin 26.1 7 2026-09-22 +C09241 InChIKey WYTGDNHDOZPMIW-VBNZEHGJSA-N Marvin 26.1 7 2026-09-22 +C09242 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)C\C2=C\C)C(=O)OC C40H49N4O2 1 Marvin 26.1 7 2026-09-22 +C09242 InChI InChI=1S/C40H48N4O2/c1-5-23-15-22-16-32-37-28(13-14-44(20-22)39(23)32)27-12-11-25(17-34(27)42-37)30-18-29-24(6-2)21-43(3)35(36(29)40(45)46-4)19-31-26-9-7-8-10-33(26)41-38(30)31/h6-12,17,22-23,29-30,32,35-36,39,41-42H,5,13-16,18-21H2,1-4H3/p+1/b24-6-/t22-,23-,29+,30+,32-,35+,36?,39-/m0/s1 C40H49N4O2 1 Marvin 26.1 7 2026-09-22 +C09242 InChIKey MTARGWPMLJBYNG-OHLRIDSASA-O Marvin 26.1 7 2026-09-22 +C09243 SMILE COc1ccc2c3CC[NH2+][C@H](C)c3[nH]c2c1 C13H17N2O 1 Marvin 26.1 7 2026-09-22 +C09243 InChI InChI=1S/C13H16N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7-8,14-15H,5-6H2,1-2H3/p+1/t8-/m1/s1 C13H17N2O 1 Marvin 26.1 7 2026-09-22 +C09243 InChIKey ZXLDQJLIBNPEFJ-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +C09244 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +C09244 InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +C09244 InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +C09245 SMILE NC(=O)c1cc2c([nH]c3cc(Cl)ccc23)s1 C11H7ClN2OS 0 Marvin 26.1 7 2026-09-22 +C09245 InChI InChI=1S/C11H7ClN2OS/c12-5-1-2-6-7-4-9(10(13)15)16-11(7)14-8(6)3-5/h1-4,14H,(H2,13,15) C11H7ClN2OS 0 Marvin 26.1 7 2026-09-22 +C09245 InChIKey LREDECYEGMWOAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09246 SMILE C[N@@+]12CC[C@@]34[C@@H]1C[C@@H](\C(C2)=C/CO)\C1=C\N2[C@H]5\C(=C/N([C@H]31)c1ccccc41)[C@H]1C[C@H]3[C@@]5(CC[N@@+]3(C)C\C1=C\CO)c1ccccc21 C40H46N4O2 2 Marvin 26.1 7 2026-09-22 +C09246 InChI InChI=1S/C40H46N4O2/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3/q+2/b25-11-,26-12-,29-21-,30-22-/t27-,28-,35-,36-,37-,38-,39+,40+,43-,44-/m0/s1 C40H46N4O2 2 Marvin 26.1 7 2026-09-22 +C09246 InChIKey IIYHWTVUYIYKKG-QQRSFBQTSA-N Marvin 26.1 7 2026-09-22 +C09247 SMILE [O-]C(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2=C\C(C(=O)N12)=C1\C=C2N([C@@H](Cc3c2[nH]c2ccccc32)C([O-])=O)C1=O C30H18N4O6 -2 Marvin 26.1 7 2026-09-22 +C09247 InChI InChI=1S/C30H20N4O6/c35-27-17(11-21-25-15(9-23(29(37)38)33(21)27)13-5-1-3-7-19(13)31-25)18-12-22-26-16(14-6-2-4-8-20(14)32-26)10-24(30(39)40)34(22)28(18)36/h1-8,11-12,23-24,31-32H,9-10H2,(H,37,38)(H,39,40)/p-2/b18-17+/t23-,24-/m0/s1 C30H18N4O6 -2 Marvin 26.1 7 2026-09-22 +C09247 InChIKey LOHPAPKRMNSIDN-GKIAHDCUSA-L Marvin 26.1 7 2026-09-22 +C09248 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccc(O)cc21 C29H39N3O3 2 Marvin 26.1 7 2026-09-22 +C09248 InChI InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/p+2/t17-,19-,25+,26-/m0/s1 C29H39N3O3 2 Marvin 26.1 7 2026-09-22 +C09248 InChIKey JRVWIILYWSBUMC-PRUVNFMMSA-P Marvin 26.1 7 2026-09-22 +C09249 SMILE C\C=C1\CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1Cc1[nH+]ccc2c3ccccc3[nH]c12 C29H29N4 1 Marvin 26.1 7 2026-09-22 +C09249 InChI InChI=1S/C29H28N4/c1-2-18-17-33-14-12-23-21-8-4-6-10-25(21)32-29(23)27(33)16-19(18)15-26-28-22(11-13-30-26)20-7-3-5-9-24(20)31-28/h2-11,13,19,27,31-32H,12,14-17H2,1H3/p+1/b18-2-/t19-,27-/m0/s1 C29H29N4 1 Marvin 26.1 7 2026-09-22 +C09249 InChIKey VUMZOPMHFVDIMF-NLLHOBBWSA-O Marvin 26.1 7 2026-09-22 +C09250 SMILE C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2[NH+](CCc3c2[nH]c2ccccc32)C[C@@H]1C=C C30H36N4 2 Marvin 26.1 7 2026-09-22 +C09250 InChI InChI=1S/C30H34N4/c1-3-19-18-34-15-13-24-22-9-5-7-11-26(22)32-30(24)28(34)17-20(19)16-27-29-23(12-14-33(27)2)21-8-4-6-10-25(21)31-29/h3-11,19-20,27-28,31-32H,1,12-18H2,2H3/p+2/t19-,20-,27-,28-/m0/s1 C30H36N4 2 Marvin 26.1 7 2026-09-22 +C09250 InChIKey JICXOAIUPFUZPK-DXBSEXLMSA-P Marvin 26.1 7 2026-09-22 +C09251 SMILE 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C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C22H27ClO8 0 Marvin 26.1 7 2026-09-22 +C09417 InChI InChI=1S/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21+,22-/m1/s1 C22H27ClO8 0 Marvin 26.1 7 2026-09-22 +C09417 InChIKey WVTMFOWXYVFVDE-UPVVJIFBSA-N Marvin 26.1 7 2026-09-22 +C09418 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(Oc5cc(C[C@H]6[NH2+]CCc7cc(OC)c(Oc(c1O)c23)cc67)ccc5O)cc4 C35H38N2O6 2 Marvin 26.1 7 2026-09-22 +C09418 InChI InChI=1S/C35H36N2O6/c1-37-13-11-23-18-32(41-3)34(39)35-33(23)27(37)15-20-4-7-24(8-5-20)42-29-16-21(6-9-28(29)38)14-26-25-19-31(43-35)30(40-2)17-22(25)10-12-36-26/h4-9,16-19,26-27,36,38-39H,10-15H2,1-3H3/p+2/t26-,27+/m1/s1 C35H38N2O6 2 Marvin 26.1 7 2026-09-22 +C09418 InChIKey AKGWXHYTRBFUAD-SXOMAYOGSA-P Marvin 26.1 7 2026-09-22 +C09419 SMILE 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CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C29H42N2O4 2 Marvin 26.1 7 2026-09-22 +C09421 InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C29H42N2O4 2 Marvin 26.1 7 2026-09-22 +C09421 InChIKey AUVVAXYIELKVAI-CKBKHPSWSA-P Marvin 26.1 7 2026-09-22 +C09422 SMILE COc1cc2c(CCN3CC=C4C=C[C@H](O)C[C@]234)cc1O C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C09422 InChI InChI=1S/C17H19NO3/c1-21-16-9-14-11(8-15(16)20)4-6-18-7-5-12-2-3-13(19)10-17(12,14)18/h2-3,5,8-9,13,19-20H,4,6-7,10H2,1H3/t13-,17-/m0/s1 C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C09422 InChIKey OOQFZQDSQKMUFW-GUYCJALGSA-N Marvin 26.1 7 2026-09-22 +C09423 SMILE CO[C@@H]1C[C@]23N(CC=C2C=C1)CCc1cc(OC)c(OC)cc31 C19H23NO3 0 Marvin 26.1 7 2026-09-22 +C09423 InChI InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1 C19H23NO3 0 Marvin 26.1 7 2026-09-22 +C09423 InChIKey WXVSPYOOFCCEII-KXBFYZLASA-N Marvin 26.1 7 2026-09-22 +C09424 SMILE CO[C@@H]1C[C@]23N(CCC2=C[C@@H]1O)CCc1cc(OC)c(OC)cc31 C19H25NO4 0 Marvin 26.1 7 2026-09-22 +C09424 InChI InChI=1S/C19H25NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,15,18,21H,4-7,11H2,1-3H3/t15-,18+,19-/m0/s1 C19H25NO4 0 Marvin 26.1 7 2026-09-22 +C09424 InChIKey YUWBVDCNLWYPIU-IPELMVKDSA-N Marvin 26.1 7 2026-09-22 +C09425 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@](O)(CCl)[C@@H]2[C@H](O)[C@H]3O[C@@]3(C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12 C20H25ClO8 0 Marvin 26.1 7 2026-09-22 +C09425 InChI InChI=1S/C20H25ClO8/c1-5-8(2)16(23)27-10-6-19(25,7-21)13-12(22)15-18(4,29-15)20(13,26)14-11(10)9(3)17(24)28-14/h5,10-15,22,25-26H,3,6-7H2,1-2,4H3/b8-5-/t10-,11-,12+,13+,14+,15-,18-,19+,20-/m1/s1 C20H25ClO8 0 Marvin 26.1 7 2026-09-22 +C09425 InChIKey ZKXZLEVGQXDZEP-ZDHOEGKISA-N Marvin 26.1 7 2026-09-22 +C09426 SMILE COc1cc2C[C@@H]3[NH+](C)[C@@H](Cc4cc5OCOc5cc34)c2cc1OC C20H22NO4 1 Marvin 26.1 7 2026-09-22 +C09426 InChI InChI=1S/C20H21NO4/c1-21-15-5-12-7-19-20(25-10-24-19)9-14(12)16(21)4-11-6-17(22-2)18(23-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/p+1/t15-,16-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-22 +C09426 InChIKey YTZIQRTXKBDFKM-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +C09427 SMILE C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-22 +C09427 InChI InChI=1S/C22H28O7/c1-7-11(2)21(25)28-18-8-12(3)16(24)10-17(27-15(6)23)13(4)9-19-20(18)14(5)22(26)29-19/h7-9,16-20,24H,5,10H2,1-4,6H3/b11-7-,12-8-,13-9-/t16-,17-,18+,19+,20+/m0/s1 C22H28O7 0 Marvin 26.1 7 2026-09-22 +C09427 InChIKey LVPCBECJXWCROK-IYZBVFDJSA-N Marvin 26.1 7 2026-09-22 +C09428 SMILE C\C=C(\C)C(=O)O[C@@H]1\C=C(C)/[C@@H](O)C[C@H](OC(C)=O)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 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InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(18-14)5-7-15(3)12(19-15)11(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09506 InChIKey ZNURDDCKOFUOKI-NMAMFNKQSA-N Marvin 26.1 7 2026-09-22 +C09507 SMILE CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09507 InChI InChI=1S/C15H20O3/c1-8-4-5-11-9(2)14(16)18-13(11)12-10(8)6-7-15(12,3)17/h11-13,17H,2,4-7H2,1,3H3/t11-,12-,13-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09507 InChIKey RDJAFOWISVMOJY-PWNZVWSESA-N Marvin 26.1 7 2026-09-22 +C09508 SMILE C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@]23CO[C@H](CC2=O)[C@@H]13 C15H18O4 0 Marvin 26.1 7 2026-09-22 +C09508 InChI InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1 C15H18O4 0 Marvin 26.1 7 2026-09-22 +C09508 InChIKey UAYKGHBWLFRCCG-CBPBZNKLSA-N Marvin 26.1 7 2026-09-22 +C09509 SMILE C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@H]2C C20H26O5 0 Marvin 26.1 7 2026-09-22 +C09509 InChI InChI=1S/C20H26O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h6-8,11-14,16-17H,9H2,1-5H3/b10-6+/t11-,12+,13+,14-,16-,17+,20+/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-22 +C09509 InChIKey KUPPZVXLWANEJJ-YFVRYKHXSA-N Marvin 26.1 7 2026-09-22 +C09510 SMILE C[C@@H]1C[C@H]2OC(=O)[C@@]3(C[C@H]4CC(=O)[C@@]33C[C@H]5[C@@H](C[C@@H](C)[C@H]43)OC(=O)C5=C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1C=CC2=O C29H34O7 0 Marvin 26.1 7 2026-09-22 +C09510 InChI InChI=1S/C29H34O7/c1-12-7-19-23(24(32)27(4)17(12)5-6-20(27)30)29(26(34)36-19)10-15-9-21(31)28(29)11-16-14(3)25(33)35-18(16)8-13(2)22(15)28/h5-6,12-13,15-19,22-24,32H,3,7-11H2,1-2,4H3/t12-,13-,15-,16-,17+,18-,19-,22-,23-,24+,27+,28-,29-/m1/s1 C29H34O7 0 Marvin 26.1 7 2026-09-22 +C09510 InChIKey DYQPBOQOSSSYTE-QDFFCYFNSA-N Marvin 26.1 7 2026-09-22 +C09511 SMILE C[C@]12C[C@@H]3OC(=O)C(=C)[C@H]3[C@@H]3OC(=O)C(=C3)[C@H]3O[C@H]3[C@@H]1O2 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C09511 InChI InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8+,9+,10-,11-,12+,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C09511 InChIKey JRZGAAFGODYEEA-ATNXOXLHSA-N Marvin 26.1 7 2026-09-22 +C09512 SMILE CC(=C)C(=O)O[C@H]1C\C(C)=C\C(=O)\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09512 InChI InChI=1S/C19H22O6/c1-9(2)18(22)24-14-7-10(3)6-13(20)8-11(4)16(21)17-15(14)12(5)19(23)25-17/h6,8,14-17,21H,1,5,7H2,2-4H3/b10-6+,11-8-/t14-,15+,16-,17-/m0/s1 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09512 InChIKey LXINRHXYVUTAMQ-UKKSPWLWSA-N Marvin 26.1 7 2026-09-22 +C09513 SMILE C\C=C(/C)C(=O)O[C@H]1C\C(C)=C\C(=O)\C=C(C)/[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12 C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09513 InChI InChI=1S/C20H24O6/c1-6-11(3)19(23)25-15-8-10(2)7-14(21)9-12(4)17(22)18-16(15)13(5)20(24)26-18/h6-7,9,15-18,22H,5,8H2,1-4H3/b10-7+,11-6+,12-9-/t15-,16+,17-,18-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09513 InChIKey VUURQISRHJCAJY-CXRMMEALSA-N Marvin 26.1 7 2026-09-22 +C09514 SMILE C\C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09514 InChI InChI=1S/C20H24O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14-17,22H,4H2,1-3,5H3/b9-6-/t10-,12-,14+,15+,16-,17-,20-/m0/s1 C20H24O6 0 Marvin 26.1 7 2026-09-22 +C09514 InChIKey UQFKZAAOUCMTRM-NMEMHIFPSA-N Marvin 26.1 7 2026-09-22 +C09515 SMILE C[C@H]1[C@@H]2C=CC(=O)[C@@]2(C)[C@@H](OC(=O)C=C(C)C)[C@H]2[C@H](OC(=O)C2=C)C1=O C20H22O6 0 Marvin 26.1 7 2026-09-22 +C09515 InChI InChI=1S/C20H22O6/c1-9(2)8-14(22)25-18-15-11(4)19(24)26-17(15)16(23)10(3)12-6-7-13(21)20(12,18)5/h6-8,10,12,15,17-18H,4H2,1-3,5H3/t10-,12-,15+,17-,18-,20-/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +C09515 InChIKey AUJNARNSAAQNAK-WWHLYTOASA-N Marvin 26.1 7 2026-09-22 +C09516 SMILE C\C=C(/C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C(=O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C C20H22O6 0 Marvin 26.1 7 2026-09-22 +C09516 InChI InChI=1S/C20H22O6/c1-6-9(2)18(23)26-17-14-11(4)19(24)25-16(14)15(22)10(3)12-7-8-13(21)20(12,17)5/h6-8,10,12,14,16-17H,4H2,1-3,5H3/b9-6+/t10-,12-,14+,16-,17-,20-/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +C09516 InChIKey YPIMMVOHCVOXKT-SHJUBZLESA-N Marvin 26.1 7 2026-09-22 +C09517 SMILE C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C20H26O7 0 Marvin 26.1 7 2026-09-22 +C09517 InChI InChI=1S/C20H26O7/c1-6-10(2)17(22)26-14-8-19(5)15(21)9-20(24,27-19)11(3)7-13-16(14)12(4)18(23)25-13/h6-7,13-16,21,24H,4,8-9H2,1-3,5H3/b10-6-,11-7-/t13-,14-,15+,16+,19-,20-/m1/s1 C20H26O7 0 Marvin 26.1 7 2026-09-22 +C09517 InChIKey WGVJNQGTZSPMCY-BZHZVRAUSA-N Marvin 26.1 7 2026-09-22 +C09518 SMILE C\C=C(\C)C(=O)O[C@H]1C\C(C)=C\C[C@H](O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C20H26O5 0 Marvin 26.1 7 2026-09-22 +C09518 InChI InChI=1S/C20H26O5/c1-6-12(3)19(22)24-16-9-11(2)7-8-15(21)13(4)10-17-18(16)14(5)20(23)25-17/h6-7,10,15-18,21H,5,8-9H2,1-4H3/b11-7+,12-6-,13-10-/t15-,16-,17+,18+/m0/s1 C20H26O5 0 Marvin 26.1 7 2026-09-22 +C09518 InChIKey QFINJHBXXJQKPB-YVRWQVCISA-N Marvin 26.1 7 2026-09-22 +C09519 SMILE C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@H]1COC(=O)[C@]21C C14H20O2 0 Marvin 26.1 7 2026-09-22 +C09519 InChI InChI=1S/C14H20O2/c1-9-3-6-12-10(7-9)4-5-11-8-16-13(15)14(11,12)2/h4-5,9-12H,3,6-8H2,1-2H3/t9-,10-,11+,12-,14-/m0/s1 C14H20O2 0 Marvin 26.1 7 2026-09-22 +C09519 InChIKey ZSRQNNNSHRCNQE-HNRZYHPDSA-N Marvin 26.1 7 2026-09-22 +C09520 SMILE C\C1=C/CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)CO C19H24O6 0 Marvin 26.1 7 2026-09-22 +C09520 InChI InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5+,14-8-/t15-,16+,17+/m0/s1 C19H24O6 0 Marvin 26.1 7 2026-09-22 +C09520 InChIKey NOZAJYKZMCFNFG-WULVTUHRSA-N Marvin 26.1 7 2026-09-22 +C09521 SMILE CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C19H26O7 0 Marvin 26.1 7 2026-09-22 +C09521 InChI InChI=1S/C19H26O7/c1-9(2)16(21)25-13-7-18(5)14(20)8-19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h6,9,12-15,20,23H,4,7-8H2,1-3,5H3/b10-6-/t12-,13-,14+,15+,18-,19-/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-22 +C09521 InChIKey RHVYFOFKEZHFKR-GIKWLFIVSA-N Marvin 26.1 7 2026-09-22 +C09522 SMILE CC(=O)OC\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09522 InChI InChI=1S/C17H22O5/c1-10-5-4-6-13(9-21-12(3)18)8-14(19)16-11(2)17(20)22-15(16)7-10/h6-7,14-16,19H,2,4-5,8-9H2,1,3H3/b10-7+,13-6-/t14-,15-,16-/m1/s1 C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09522 InChIKey XFJQSSRNKXJHCG-KZTFHYRBSA-N Marvin 26.1 7 2026-09-22 +C09523 SMILE C[C@H]1CC[C@@H]2[C@@H](OC(=O)C2=C)[C@]2(C)C(=O)C=C[C@@]12O C15H18O4 0 Marvin 26.1 7 2026-09-22 +C09523 InChI InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 C15H18O4 0 Marvin 26.1 7 2026-09-22 +C09523 InChIKey LLQCRTZROWMVOL-JISBIHODSA-N Marvin 26.1 7 2026-09-22 +C09524 SMILE CC(C)=CCc1cc(CCCc2cc(O)cc(O)c2)ccc1O C20H24O3 0 Marvin 26.1 7 2026-09-22 +C09524 InChI InChI=1S/C20H24O3/c1-14(2)6-8-17-10-15(7-9-20(17)23)4-3-5-16-11-18(21)13-19(22)12-16/h6-7,9-13,21-23H,3-5,8H2,1-2H3 C20H24O3 0 Marvin 26.1 7 2026-09-22 +C09524 InChIKey HTNHTFRNGHVXBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09525 SMILE C[C@@H]1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)[C@H]1[C@H](CC2=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O C23H32O10 0 Marvin 26.1 7 2026-09-22 +C09525 InChI InChI=1S/C23H32O10/c1-9-5-13-12(10(2)21(29)31-13)7-23(4)16(25)6-14(17(9)23)32-22-20(28)19(27)18(26)15(33-22)8-30-11(3)24/h9,12-15,17-20,22,26-28H,2,5-8H2,1,3-4H3/t9-,12-,13-,14+,15-,17-,18-,19+,20-,22-,23-/m1/s1 C23H32O10 0 Marvin 26.1 7 2026-09-22 +C09525 InChIKey GUDGKGBWXIZDPA-ZOWPBZTMSA-N Marvin 26.1 7 2026-09-22 +C09526 SMILE CC(=O)O[C@@H]1CC(=C)[C@@H](CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)OO C17H22O7 0 Marvin 26.1 7 2026-09-22 +C09526 InChI InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1 C17H22O7 0 Marvin 26.1 7 2026-09-22 +C09526 InChIKey IHYLMNWQQGXGJT-TYVJZBCKSA-N Marvin 26.1 7 2026-09-22 +C09527 SMILE CCO[C@]12O[C@H]([C@H]3OC(=O)C(=C)[C@@H]3[C@H](C\C(C)=C/1)OC(=O)C(C)=C)C(C)=C2 C21H26O6 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1 C19H24O6 0 Marvin 26.1 7 2026-09-22 +C09539 InChIKey UAGDSHSRQZJWSQ-HYJBFAGTSA-N Marvin 26.1 7 2026-09-22 +C09540 SMILE C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2CCC(=C)[C@H](O)C[C@@H]1O C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09540 InChI InChI=1S/C15H20O4/c1-8-4-5-11-10(3)15(18)19-14(11)6-9(2)13(17)7-12(8)16/h6,11-14,16-17H,1,3-5,7H2,2H3/b9-6+/t11-,12+,13-,14+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09540 InChIKey KQCHEWVHXSAJIA-RNFGUGDUSA-N Marvin 26.1 7 2026-09-22 +C09541 SMILE COc1cc-2c(C[C@@H]3N(C)CCc4cc(OC)c(O)c-2c34)cc1O C19H21NO4 0 Marvin 26.1 7 2026-09-22 +C09541 InChI InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 C19H21NO4 0 Marvin 26.1 7 2026-09-22 +C09541 InChIKey LINHZVMHXABQLB-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C09542 SMILE C\C1=C/CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09542 InChI InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-13-14(12(17)6-9)10(2)15(18)19-13/h4,7,12-14,16-17H,2-3,5-6,8H2,1H3/b9-4+,11-7-/t12-,13+,14+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09542 InChIKey BLDTUWFMPJJRPR-PNQYDXICSA-N Marvin 26.1 7 2026-09-22 +C09543 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(Oc5c(O)c(OC)cc6CC[NH+](C)[C@H](Cc7ccc(Oc(c1O)c23)cc7)c56)cc4 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C09543 InChI InChI=1S/C36H38N2O6/c1-37-15-13-23-19-29(41-3)33(39)35-31(23)27(37)17-21-5-9-26(10-6-21)44-36-32-24(20-30(42-4)34(36)40)14-16-38(2)28(32)18-22-7-11-25(43-35)12-8-22/h5-12,19-20,27-28,39-40H,13-18H2,1-4H3/p+2/t27-,28-/m1/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C09543 InChIKey XIOGHHPVBVXQIV-VSGBNLITSA-P Marvin 26.1 7 2026-09-22 +C09544 SMILE CC1=CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)C3=C)[C@@H]12 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09544 InChI InChI=1S/C15H20O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h4,10-13,16H,2,5-7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09544 InChIKey PLSSEPIRACGCBO-PFFFPCNUSA-N Marvin 26.1 7 2026-09-22 +C09545 SMILE C[C@@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(C)=C3[C@H]2OC1=O C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09545 InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1 C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09545 InChIKey XJHDMGJURBVLLE-OMSPQPPYSA-N Marvin 26.1 7 2026-09-22 +C09546 SMILE CO[C@@H]1C[C@@]23[C@H](CC[NH+]2CCc2ccc(OC)cc32)C=C1 C18H24NO2 1 Marvin 26.1 7 2026-09-22 +C09546 InChI InChI=1S/C18H23NO2/c1-20-15-5-3-13-7-9-19-10-8-14-4-6-16(21-2)12-18(14,19)17(13)11-15/h3-6,11,14,16H,7-10,12H2,1-2H3/p+1/t14-,16-,18-/m0/s1 C18H24NO2 1 Marvin 26.1 7 2026-09-22 +C09546 InChIKey FWXCNFQLKQCXQP-ZVZYQTTQSA-O Marvin 26.1 7 2026-09-22 +C09547 SMILE OCC(=C)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09547 InChI InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2 C19H22O6 0 Marvin 26.1 7 2026-09-22 +C09547 InChIKey KHSCYOFDKADJDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09548 SMILE COC(=O)C1=C\C[C@H]2[C@H](C\C(C)=C\CC\1)OC(=O)C2=C C16H20O4 0 Marvin 26.1 7 2026-09-22 +C09548 InChI InChI=1S/C16H20O4/c1-10-5-4-6-12(16(18)19-3)7-8-13-11(2)15(17)20-14(13)9-10/h5,7,13-14H,2,4,6,8-9H2,1,3H3/b10-5+,12-7-/t13-,14+/m1/s1 C16H20O4 0 Marvin 26.1 7 2026-09-22 +C09548 InChIKey OXZSJXCNOUZXAQ-SOVPUBKQSA-N Marvin 26.1 7 2026-09-22 +C09549 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(c34)-c2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C09549 InChI InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C09549 InChIKey QELDJEKNFOQJOY-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C09550 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4cccc(OC)c4-c(c1O)c23 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C09550 InChI InChI=1S/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/p+1/t13-/m0/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C09550 InChIKey RQCOQZNIQLKGTN-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +C09551 SMILE C\C=C(/CO)C(=O)OC\C(=C/C)C(=O)O[C@@H]1C[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12 C27H32O10 0 Marvin 26.1 7 2026-09-22 +C09551 InChI InChI=1S/C27H32O10/c1-6-16(10-28)25(31)33-11-17(7-2)26(32)36-19-9-27(12-34-27)22-18(35-15(5)29)8-13(3)20(22)23-21(19)14(4)24(30)37-23/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20+,21-,22-,23-,27+/m1/s1 C27H32O10 0 Marvin 26.1 7 2026-09-22 +C09551 InChIKey KECRQSRAHLUNQU-ILTWLPKVSA-N Marvin 26.1 7 2026-09-22 +C09552 SMILE C[C@H]1CC[C@@H]2[C@@H](OC(=O)[C@]22CO2)[C@@]2(C)[C@H]1C=CC2=O C15H18O4 0 Marvin 26.1 7 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CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O C15H18O6 0 Marvin 26.1 7 2026-09-22 +C09570 InChI InChI=1S/C15H18O6/c1-5(2)6-7-12(17)20-8(6)9(16)13(3)14(4-19-14)10-11(21-10)15(7,13)18/h6-11,16,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10+,11-,13-,14+,15-/m0/s1 C15H18O6 0 Marvin 26.1 7 2026-09-22 +C09570 InChIKey CCAZWUJBLXKBAY-ULZPOIKGSA-N Marvin 26.1 7 2026-09-22 +C09571 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1O C15H24NO2 1 Marvin 26.1 7 2026-09-22 +C09571 InChI InChI=1S/C15H23NO2/c1-10(2)7-13-12-9-14(17)15(18-4)8-11(12)5-6-16(13)3/h8-10,13,17H,5-7H2,1-4H3/p+1 C15H24NO2 1 Marvin 26.1 7 2026-09-22 +C09571 InChIKey GEHUGSUAESFIIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C09572 SMILE C[C@H]1O[C@@]1(C)C(=O)O[C@@H]1C\C(C)=C\C[C@H](OC(C)=O)\C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]12 C22H28O7 0 Marvin 26.1 7 2026-09-22 +C09572 InChI InChI=1S/C22H28O7/c1-11-7-8-16(26-15(5)23)12(2)10-18-19(13(3)20(24)27-18)17(9-11)28-21(25)22(6)14(4)29-22/h7,10,14,16-19H,3,8-9H2,1-2,4-6H3/b11-7+,12-10+/t14-,16+,17-,18+,19-,22-/m1/s1 C22H28O7 0 Marvin 26.1 7 2026-09-22 +C09572 InChIKey XBYFQUZGOAYUQG-RNDOSCADSA-N Marvin 26.1 7 2026-09-22 +C09573 SMILE COc1cc2CC[NH+](C)[C@@H](C)c2c2OCOc12 C13H18NO3 1 Marvin 26.1 7 2026-09-22 +C09573 InChI InChI=1S/C13H17NO3/c1-8-11-9(4-5-14(8)2)6-10(15-3)12-13(11)17-7-16-12/h6,8H,4-5,7H2,1-3H3/p+1/t8-/m0/s1 C13H18NO3 1 Marvin 26.1 7 2026-09-22 +C09573 InChIKey PNFBXEKHLUDPIM-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C09574 SMILE C[C@@H]1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(C)COC(=O)C[C@@H]12 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09574 InChI InChI=1S/C15H20O4/c1-8-4-12-10(9(2)14(17)19-12)6-15(3)7-18-13(16)5-11(8)15/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15-/m1/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09574 InChIKey GKYRUDQNQRLJRF-UXVFLIALSA-N Marvin 26.1 7 2026-09-22 +C09575 SMILE 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InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1 C20H24O8 0 Marvin 26.1 7 2026-09-22 +C09577 InChIKey FZALQGCQQJLGKE-BBNZOYGDSA-N Marvin 26.1 7 2026-09-22 +C09578 SMILE CC(C)=CC(=O)O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C20H24O4 0 Marvin 26.1 7 2026-09-22 +C09578 InChI InChI=1S/C20H24O4/c1-10(2)8-17(21)23-16-9-15-11(3)6-7-14-12(4)20(22)24-19(14)18(15)13(16)5/h8,14-16,18-19H,3-7,9H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C20H24O4 0 Marvin 26.1 7 2026-09-22 +C09578 InChIKey CEKDWOBPPFOCDL-QAGGRKNESA-N Marvin 26.1 7 2026-09-22 +C09579 SMILE OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3[C@@H]([C@H]4OC(=O)C(=C)[C@@H]4CCC3=C)C2=C)[C@H](O)[C@@H](O)[C@@H]1O C21H28O8 0 Marvin 26.1 7 2026-09-22 +C09579 InChI InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1 C21H28O8 0 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O[C@H]1C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)C=C C15H16O5 0 Marvin 26.1 7 2026-09-22 +C09582 InChI InChI=1S/C15H16O5/c1-4-15-5-9(16)10-7(2)14(18)20-12(10)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-22 +C09582 InChIKey IFYQXAXVZGMFNW-MVIRXUPPSA-N Marvin 26.1 7 2026-09-22 +C09583 SMILE CC(=C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H22O7 0 Marvin 26.1 7 2026-09-22 +C09583 InChI InChI=1S/C19H22O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,12-15,18,22H,1,3-5,7-8H2,2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H22O7 0 Marvin 26.1 7 2026-09-22 +C09583 InChIKey ZGXVZQZFVYSUDU-ULYHCOEVSA-N Marvin 26.1 7 2026-09-22 +C09584 SMILE O[C@H]1[C@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@H]13)C=C)OC(=O)C2=C C15H16O5 0 Marvin 26.1 7 2026-09-22 +C09584 InChI InChI=1S/C15H16O5/c1-4-15-5-9-10(7(2)14(18)20-9)12(16)11(15)8(3)13(17)19-6-15/h4,9-12,16H,1-3,5-6H2/t9-,10+,11+,12-,15+/m0/s1 C15H16O5 0 Marvin 26.1 7 2026-09-22 +C09584 InChIKey OLUMHNYQQSDTDB-MVIRXUPPSA-N Marvin 26.1 7 2026-09-22 +C09585 SMILE CC(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC\C(CO[C@H]3O)=C\[C@H]2OC(=O)C(=C)[C@H]12 C19H24O7 0 Marvin 26.1 7 2026-09-22 +C09585 InChI InChI=1S/C19H24O7/c1-9(2)16(20)25-13-7-19-14(26-19)5-4-11(8-23-18(19)22)6-12-15(13)10(3)17(21)24-12/h6,9,12-15,18,22H,3-5,7-8H2,1-2H3/b11-6-/t12-,13+,14-,15+,18-,19-/m1/s1 C19H24O7 0 Marvin 26.1 7 2026-09-22 +C09585 InChIKey XFUPYBHPEVBTJS-ULYHCOEVSA-N Marvin 26.1 7 2026-09-22 +C09586 SMILE CC(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](OC(C)=O)\C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 C21H28O7 0 Marvin 26.1 7 2026-09-22 +C09586 InChI InChI=1S/C21H28O7/c1-10(2)19(23)27-16-9-21(6)17(28-21)8-14(25-13(5)22)11(3)7-15-18(16)12(4)20(24)26-15/h7,10,14-18H,4,8-9H2,1-3,5-6H3/b11-7-/t14-,15+,16+,17+,18-,21+/m0/s1 C21H28O7 0 Marvin 26.1 7 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InChI=1S/C18H17NO3/c1-19-5-4-11-7-15-18(22-9-21-15)17-13-8-12(20)3-2-10(13)6-14(19)16(11)17/h2-3,7-8,14,20H,4-6,9H2,1H3/p+1/t14-/m0/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-22 +C09589 InChIKey DYAAXURJUVSJEZ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C09590 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09590 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-34-32(42-4)22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09590 InChIKey UUURWWVPMHAACP-KYJUHHDHSA-P Marvin 26.1 7 2026-09-22 +C09591 SMILE COc1ccc(C(=O)Cc2c(CC[NH+](C)C)cc3OCOc3c2OC)c(C([O-])=O)c1OC C23H27NO8 0 Marvin 26.1 7 2026-09-22 +C09591 InChI InChI=1S/C23H27NO8/c1-24(2)9-8-13-10-18-22(32-12-31-18)20(29-4)15(13)11-16(25)14-6-7-17(28-3)21(30-5)19(14)23(26)27/h6-7,10H,8-9,11-12H2,1-5H3,(H,26,27) C23H27NO8 0 Marvin 26.1 7 2026-09-22 +C09591 InChIKey DEXMFYZAHXMZNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09592 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1N(C)CCc2cc3OCOc3c(OC)c12 C22H23NO7 0 Marvin 26.1 7 2026-09-22 +C09592 InChI InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 C22H23NO7 0 Marvin 26.1 7 2026-09-22 +C09592 InChIKey AKNNEGZIBPJZJG-MSOLQXFVSA-N Marvin 26.1 7 2026-09-22 +C09593 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(O)c12 C21H22NO7 1 Marvin 26.1 7 2026-09-22 +C09593 InChI InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-22 +C09593 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-22 +C09594 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)[C@@H](O)CC=C35 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C09594 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3/p+1/t12-,13+,17+,18+/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C09594 InChIKey NNDKZTBFZTWKLA-QISBLDNZSA-O Marvin 26.1 7 2026-09-22 +C09595 SMILE COc1cc2c[n+](C)c3c(ccc4cc5OCOc5cc34)c2cc1OC C21H18NO4 1 Marvin 26.1 7 2026-09-22 +C09595 InChI InChI=1S/C21H18NO4/c1-22-10-13-7-17(23-2)18(24-3)8-15(13)14-5-4-12-6-19-20(26-11-25-19)9-16(12)21(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-22 +C09595 InChIKey KKMPSGJPCCJYRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09596 SMILE COc1ccc2C[C@H]3[NH+](C)CCc4cc(OC)c(Oc5c(OC)c(OC)cc6CC[NH+](C)[C@@H](Cc7ccc(Oc1c2)cc7)c56)cc34 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09596 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30+/m1/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09596 InChIKey FBCXFKWMGIWMJQ-IHLOFXLRSA-P Marvin 26.1 7 2026-09-22 +C09597 SMILE COc1cc2c(CC[NH+](C)[C@]22Cc3c4OCOc4ccc3C2=C)cc1O C21H22NO4 1 Marvin 26.1 7 2026-09-22 +C09597 InChI InChI=1S/C21H21NO4/c1-12-14-4-5-18-20(26-11-25-18)15(14)10-21(12)16-9-19(24-3)17(23)8-13(16)6-7-22(21)2/h4-5,8-9,23H,1,6-7,10-11H2,2-3H3/p+1/t21-/m0/s1 C21H22NO4 1 Marvin 26.1 7 2026-09-22 +C09597 InChIKey MDAWGFZRYVVBAS-NRFANRHFSA-O Marvin 26.1 7 2026-09-22 +C09598 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)cc5)c4 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C09598 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29+/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C09598 InChIKey HGNHIFJNOKGSKI-WDYNHAJCSA-P Marvin 26.1 7 2026-09-22 +C09599 SMILE COc1cc2CCN(C)[C@@]3(Cc4ccc5OCOc5c4C3=O)c2cc1O C20H19NO5 0 Marvin 26.1 7 2026-09-22 +C09599 InChI InChI=1S/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3/t20-/m0/s1 C20H19NO5 0 Marvin 26.1 7 2026-09-22 +C09599 InChIKey AHNUBWYOIHCGFN-FQEVSTJZSA-N Marvin 26.1 7 2026-09-22 +C09600 SMILE C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09600 InChI InChI=1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09600 InChIKey NGPDZEACIWDCKX-WUDKWMPASA-N Marvin 26.1 7 2026-09-22 +C09601 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1\C=C\C(C)=O C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09601 InChI InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09601 InChIKey RBRPTFMVULVGIC-ZTIIIDENSA-N Marvin 26.1 7 2026-09-22 +C09602 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC=C1C(CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09602 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15-,16?/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09602 InChIKey DPSCQKGSAHTWSP-LPVYDGHXSA-N Marvin 26.1 7 2026-09-22 +C09603 SMILE C[C@H]1C[C@H]2OC(=O)C(=C)[C@H]2CC=C1[C@@H](CC(C)=O)OC(C)=O C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09603 InChI InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3/t9-,14+,15+,16+/m0/s1 C17H22O5 0 Marvin 26.1 7 2026-09-22 +C09603 InChIKey DPSCQKGSAHTWSP-LDYRWJSCSA-N Marvin 26.1 7 2026-09-22 +C09604 SMILE COc1cc2CC[NH+](C)[C@H](C)c2c(O)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-22 +C09604 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4)12(11)15/h7-8,15H,5-6H2,1-4H3/p+1/t8-/m1/s1 C13H20NO3 1 Marvin 26.1 7 2026-09-22 +C09604 InChIKey NKHMWHLJHODBEP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +C09605 SMILE C[C@H]1C[C@@H]2OC(=O)C(=C)[C@H]2CC2=C(C)C(=O)C[C@@H]12 C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09605 InChI InChI=1S/C15H18O3/c1-7-4-14-12(9(3)15(17)18-14)5-11-8(2)13(16)6-10(7)11/h7,10,12,14H,3-6H2,1-2H3/t7-,10-,12+,14-/m0/s1 C15H18O3 0 Marvin 26.1 7 2026-09-22 +C09605 InChIKey UQNONRHPSCIIJO-BNYHBGRESA-N Marvin 26.1 7 2026-09-22 +C09606 SMILE O[C@H]1C[C@@H]2[C@@H]([C@H]3OC(=O)C(=C)[C@@H]3CCC2=C)C1=C C15H18O3 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C39H40N2O6/c1-40-16-14-27-21-35(43-4)37(45-6)23-30(27)32(40)18-25-8-11-29(12-9-25)47-39-20-26(10-13-34(39)42-3)19-33-31-24-38(46-7)36(44-5)22-28(31)15-17-41(33)2/h8-17,20-24H,18-19H2,1-7H3/q+2 C39H40N2O6 2 Marvin 26.1 7 2026-09-22 +C09608 InChIKey IWKHGZDMTOKGQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09609 SMILE COc1cc2CC[NH+](C)C(CC(C)C)c2cc1Oc1c(Oc2c(O)c(OC)cc3CC[NH+](C)C(CC(C)C)c23)c(OC)cc2CC[NH+](C)C(CC(C)C)c12 C45H68N3O6 3 Marvin 26.1 7 2026-09-22 +C09609 InChI InChI=1S/C45H65N3O6/c1-26(2)19-33-32-25-37(36(50-10)22-29(32)13-16-46(33)7)53-45-41-31(15-18-48(9)35(41)21-28(5)6)24-39(52-12)43(45)54-44-40-30(23-38(51-11)42(44)49)14-17-47(8)34(40)20-27(3)4/h22-28,33-35,49H,13-21H2,1-12H3/p+3 C45H68N3O6 3 Marvin 26.1 7 2026-09-22 +C09609 InChIKey AFQDIEHIPKSXRL-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C09610 SMILE COc1cc2CCN(C=O)\C(=C/c3ccc(OC)c(OC)c3O)c2cc1OC C21H23NO6 0 Marvin 26.1 7 2026-09-22 +C09610 InChI InChI=1S/C21H23NO6/c1-25-17-6-5-14(20(24)21(17)28-4)9-16-15-11-19(27-3)18(26-2)10-13(15)7-8-22(16)12-23/h5-6,9-12,24H,7-8H2,1-4H3/b16-9- C21H23NO6 0 Marvin 26.1 7 2026-09-22 +C09610 InChIKey YYHGQOLZRYICRS-SXGWCWSVSA-N Marvin 26.1 7 2026-09-22 +C09611 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1OC C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C09611 InChI InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/p+1/t14-/m1/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C09611 InChIKey WUYQEGNOQLRQAQ-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +C09612 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC1=NCCc2cc(O)c(OC)cc12 C28H37N2O4 1 Marvin 26.1 7 2026-09-22 +C09612 InChI InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3/p+1/t17-,20-,24-/m0/s1 C28H37N2O4 1 Marvin 26.1 7 2026-09-22 +C09612 InChIKey NCALAYAMQHIWMN-REIDKSKDSA-O Marvin 26.1 7 2026-09-22 +C09613 SMILE C[NH+]1CCc2cc3OCOc3c-3c2[C@H]1Cc1cccc(O)c-31 C18H18NO3 1 Marvin 26.1 7 2026-09-22 +C09613 InChI InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/p+1/t12-/m1/s1 C18H18NO3 1 Marvin 26.1 7 2026-09-22 +C09613 InChIKey IKMXUUHNYQWZBC-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +C09614 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C09614 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C09614 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C09615 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(Oc5cc(C[C@H]6[NH+](C)CCc7cc(OC)c(OC)c(Oc1cc23)c67)ccc5O)cc4 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C09615 InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/p+2/t28-,29-/m1/s1 C37H42N2O6 2 Marvin 26.1 7 2026-09-22 +C09615 InChIKey DFOCUWZXJBAUSQ-FQLXRVMXSA-P Marvin 26.1 7 2026-09-22 +C09616 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-22 +C09616 InChI InChI=1S/C27H32O15/c28-8-18-20(32)22(34)24(36)26(41-18)38-11-2-3-12-14(31)7-15(39-16(12)6-11)10-1-4-13(30)17(5-10)40-27-25(37)23(35)21(33)19(9-29)42-27/h1-6,15,18-30,32-37H,7-9H2/t15-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-22 +C09616 InChIKey QVCQYYYTMIZOGK-VQBAZXIRSA-N Marvin 26.1 7 2026-09-22 +C09617 SMILE O[C@@H]1CO[C@@H](Oc2cc(O)c3C[C@H](O)[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H22O10 0 Marvin 26.1 7 2026-09-22 +C09617 InChI InChI=1S/C20H22O10/c21-11-2-1-8(3-13(11)23)19-14(24)6-10-12(22)4-9(5-16(10)30-19)29-20-18(27)17(26)15(25)7-28-20/h1-5,14-15,17-27H,6-7H2/t14-,15+,17-,18+,19+,20-/m0/s1 C20H22O10 0 Marvin 26.1 7 2026-09-22 +C09617 InChIKey UQKKDJWFQBNZBJ-MLYGIHNMSA-N Marvin 26.1 7 2026-09-22 +C09618 SMILE Oc1ccc(CCC(=O)c2ccc(O)cc2O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-22 +C09618 InChI InChI=1S/C15H14O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-2,4-7,9,16-17,19H,3,8H2 C15H14O4 0 Marvin 26.1 7 2026-09-22 +C09618 InChIKey UDGKKUWYNITJRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09619 SMILE CO[C@H]1O[C@H]2[C@H](N(C)CCc3cc4OCOc4cc23)c2ccc3OCOc3c12 C21H21NO6 0 Marvin 26.1 7 2026-09-22 +C09619 InChI InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1 C21H21NO6 0 Marvin 26.1 7 2026-09-22 +C09619 InChIKey XRBIHOLQAKITPP-SBHAEUEKSA-N Marvin 26.1 7 2026-09-22 +C09621 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C09621 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C09621 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-22 +C09622 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@](C)(C=O)[C@@]2(O)[C@H]1C=O C17H26O5 0 Marvin 26.1 7 2026-09-22 +C09622 InChI InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1 C17H26O5 0 Marvin 26.1 7 2026-09-22 +C09622 InChIKey SJFIYVCSGNWVPJ-GKKOWQTJSA-N Marvin 26.1 7 2026-09-22 +C09623 SMILE CC(=O)O[C@@H]1[C@@H]2[C@H](CC2(C)C)C(=C)CC\C=C(C)\C1=O C17H24O3 0 Marvin 26.1 7 2026-09-22 +C09623 InChI InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1 C17H24O3 0 Marvin 26.1 7 2026-09-22 +C09623 InChIKey SXWKLEULMBLXJM-PCRFWOPQSA-N Marvin 26.1 7 2026-09-22 +C09624 SMILE COc1cc2CC[NH+](C)[C@@H]3Cc4ccc(O)c(c4)-c4cc(C[C@@H]5[NH+](C)CCc6cc(OC)c(OC)c(Oc1cc23)c56)ccc4OC C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09624 InChI InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/p+2/t29-,30+/m1/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09624 InChIKey HIQZXOFBXJICTD-IHLOFXLRSA-P Marvin 26.1 7 2026-09-22 +C09625 SMILE CC(C)[C@@H]1CC=C(C)[C@@H]2CC=C(C)C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C09625 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C09625 InChIKey USDOQCCMRDNVAH-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +C09626 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CC=C(C=O)[C@]2(O)C=O)C1=C C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09626 InChI InChI=1S/C15H20O3/c1-10-6-7-14(3)13(11(10)2)5-4-12(8-16)15(14,18)9-17/h4,8-10,13,18H,2,5-7H2,1,3H3/t10-,13-,14-,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C09626 InChIKey LDAIOVKPAKFZHM-FBUXBERBSA-N Marvin 26.1 7 2026-09-22 +C09627 SMILE C[C@@H]1[C@H](O)C[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C C15H24O2 0 Marvin 26.1 7 2026-09-22 +C09627 InChI InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +C09627 InChIKey BXXSHQYDJWZXPB-OKNSCYNVSA-N Marvin 26.1 7 2026-09-22 +C09628 SMILE CC(C)[C@H]1CC[C@]2(C)CC=C(C)CC[C@]12O C15H26O 0 Marvin 26.1 7 2026-09-22 +C09628 InChI InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C09628 InChIKey XZYQCFABZDVOPN-ILXRZTDVSA-N Marvin 26.1 7 2026-09-22 +C09629 SMILE C\C1=C/CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +C09629 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C09629 InChIKey NPNUFJAVOOONJE-GFUGXAQUSA-N Marvin 26.1 7 2026-09-22 +C09630 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC=C3C C15H24 0 Marvin 26.1 7 2026-09-22 +C09630 InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C09630 InChIKey IRAQOCYXUMOFCW-OSFYFWSMSA-N Marvin 26.1 7 2026-09-22 +C09631 SMILE C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +C09631 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C09631 InChIKey SVURIXNDRWRAFU-OGMFBOKVSA-N Marvin 26.1 7 2026-09-22 +C09632 SMILE CC1=CC[C@@H]2[C@H]([C@H]1O)C(C)(C)CCC[C@]2(C)O C15H26O2 0 Marvin 26.1 7 2026-09-22 +C09632 InChI InChI=1S/C15H26O2/c1-10-6-7-11-12(13(10)16)14(2,3)8-5-9-15(11,4)17/h6,11-13,16-17H,5,7-9H2,1-4H3/t11-,12-,13+,15+/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-22 +C09632 InChIKey NUXLUAXOQWMFEE-CXTNEJHOSA-N Marvin 26.1 7 2026-09-22 +C09633 SMILE CCc1ccc(C)c2ccc(C)c2c1 C14H16 0 Marvin 26.1 7 2026-09-22 +C09633 InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 C14H16 0 Marvin 26.1 7 2026-09-22 +C09633 InChIKey GXGJIOMUZAGVEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09634 SMILE COc1ccc(C(=O)c2nccc3cc4OCOc4cc23)c(O)c1OC C19H15NO6 0 Marvin 26.1 7 2026-09-22 +C09634 InChI InChI=1S/C19H15NO6/c1-23-13-4-3-11(18(22)19(13)24-2)17(21)16-12-8-15-14(25-9-26-15)7-10(12)5-6-20-16/h3-8,22H,9H2,1-2H3 C19H15NO6 0 Marvin 26.1 7 2026-09-22 +C09634 InChIKey MMPVUYPJIFYAEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09635 SMILE CC1=CC[C@@]2(CC1)C(C)=CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C09635 InChI 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7 2026-09-22 +C09653 InChI InChI=1S/C15H26O2/c1-11-5-4-6-12-7-8-13(9-14(11,12)2)15(3,17)10-16/h7,11,13,16-17H,4-6,8-10H2,1-3H3/t11-,13-,14-,15-/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-22 +C09653 InChIKey XJXXJYGANFEEDD-NMFUWQPSSA-N Marvin 26.1 7 2026-09-22 +C09654 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(Oc5cc6[C@H](Cc7ccc(Oc1c2)cc7)[NH+](C)CCc6cc5OC)c34 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09654 InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/p+2/t29-,30-/m0/s1 C38H44N2O6 2 Marvin 26.1 7 2026-09-22 +C09654 InChIKey WVTKBKWTSCPRNU-KYJUHHDHSA-P Marvin 26.1 7 2026-09-22 +C09655 SMILE COc1cc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)c(Oc2cc3C[C@@H]4[NH+](C)CCc5cc(OC)c(OC)c(-c3cc2OC)c45)cc1OC C41H50N2O8 2 Marvin 26.1 7 2026-09-22 +C09655 InChI 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InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h6,9,11,13,16-17H,1,4-5,7H2,2-3H3/t9-,11+,13+,14+,15-/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +C09708 InChIKey WKZMDQXEUJZALS-OANMRLRGSA-N Marvin 26.1 7 2026-09-22 +C09709 SMILE CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@@]3(C)C=CO[C@@]23C1 C17H26O4 0 Marvin 26.1 7 2026-09-22 +C09709 InChI InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1 C17H26O4 0 Marvin 26.1 7 2026-09-22 +C09709 InChIKey YARAJYKHRCCDLG-XLNGHYISSA-N Marvin 26.1 7 2026-09-22 +C09710 SMILE C[C@@H]1CC(=O)[C@@]2(C)[C@H](C)c3ccoc3C[C@@]12C C15H20O2 0 Marvin 26.1 7 2026-09-22 +C09710 InChI InChI=1S/C15H20O2/c1-9-7-13(16)15(4)10(2)11-5-6-17-12(11)8-14(9,15)3/h5-6,9-10H,7-8H2,1-4H3/t9-,10-,14+,15-/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +C09710 InChIKey LJFIDWTVIFBAAF-ZMRCNFHJSA-N Marvin 26.1 7 2026-09-22 +C09711 SMILE C[C@H]1C=C(C=O)[C@H](C=O)[C@@H](O)[C@@H]2CC(C)(C)C[C@H]12 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C09711 InChI InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C09711 InChIKey XXMVNOYKYOCDTD-OMRNGCIESA-N Marvin 26.1 7 2026-09-22 +C09712 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O C15H22O2 0 Marvin 26.1 7 2026-09-22 +C09712 InChI InChI=1S/C15H22O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,9-10,12-13H,4,6-8H2,1-3H3/t12-,13-,15+/m0/s1 C15H22O2 0 Marvin 26.1 7 2026-09-22 +C09712 InChIKey AZJUJOFIHHNCSV-KCQAQPDRSA-N Marvin 26.1 7 2026-09-22 +C09714 SMILE CC(C)=C\C=C\C(\C)=C\CC(OC(C)=O)\C(=C/OC(C)=O)\C=C\OC(C)=O C21H28O6 0 Marvin 26.1 7 2026-09-22 +C09714 InChI InChI=1S/C21H28O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h7-10,12-14,21H,11H2,1-6H3/b9-7+,13-12+,16-10+,20-14- C21H28O6 0 Marvin 26.1 7 2026-09-22 +C09714 InChIKey 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26.1 7 2026-09-22 +C09717 InChI InChI=1S/C15H22O4/c1-9(2)11-4-5-14(3)7-12-10(8-16)6-13(17)15(11,14)19-18-12/h6,8-9,11-13,17H,4-5,7H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1 C15H22O4 0 Marvin 26.1 7 2026-09-22 +C09717 InChIKey NTVXLOKDTRVPSZ-FQKPHLNHSA-N Marvin 26.1 7 2026-09-22 +C09718 SMILE CC(C)=CCC[C@]1(C)[C@H]2CC[C@H](C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-22 +C09718 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C09718 InChIKey PGBNIHXXFQBCPU-ILXRZTDVSA-N Marvin 26.1 7 2026-09-22 +C09719 SMILE C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C C15H24O 0 Marvin 26.1 7 2026-09-22 +C09719 InChI InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5- C15H24O 0 Marvin 26.1 7 2026-09-22 +C09719 InChIKey PDEQKAVEYSOLJX-YHYXMXQVSA-N Marvin 26.1 7 2026-09-22 +C09720 SMILE C\C(CO)=C\CCC1(C)C2CCC(C2)C1=C C15H24O 0 Marvin 26.1 7 2026-09-22 +C09720 InChI 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InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1 C17H24O11 0 Marvin 26.1 7 2026-09-22 +C09798 InChIKey WSGPLSDARZNMCW-LPGRTNKPSA-N Marvin 26.1 7 2026-09-22 +C09799 SMILE CCO[C@@H]1C[C@H]2[C@H](OC(=O)c3ccc(O)cc3)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OCC)O1 C20H26O8 0 Marvin 26.1 7 2026-09-22 +C09799 InChI InChI=1S/C20H26O8/c1-3-24-14-9-13-15(19(26-14)25-4-2)20(10-21)17(28-20)16(13)27-18(23)11-5-7-12(22)8-6-11/h5-8,13-17,19,21-22H,3-4,9-10H2,1-2H3/t13-,14+,15-,16+,17+,19+,20-/m1/s1 C20H26O8 0 Marvin 26.1 7 2026-09-22 +C09799 InChIKey MQCIJEYGQHWJFX-VZNPGGIZSA-N Marvin 26.1 7 2026-09-22 +C09800 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C16H22O10 0 Marvin 26.1 7 2026-09-22 +C09800 InChI InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1 C16H22O10 0 Marvin 26.1 7 2026-09-22 +C09800 InChIKey HEYZWPRKKUGDCR-QBXMEVCASA-N Marvin 26.1 7 2026-09-22 +C09801 SMILE CC(C)CC(=O)O[C@H]1C=C2[C@H]([C@H](OC(=O)CC(C)C)OC=C2COC(C)=O)[C@@]11CO1 C22H30O8 0 Marvin 26.1 7 2026-09-22 +C09801 InChI InChI=1S/C22H30O8/c1-12(2)6-18(24)29-17-8-16-15(9-26-14(5)23)10-27-21(20(16)22(17)11-28-22)30-19(25)7-13(3)4/h8,10,12-13,17,20-21H,6-7,9,11H2,1-5H3/t17-,20+,21-,22+/m0/s1 C22H30O8 0 Marvin 26.1 7 2026-09-22 +C09801 InChIKey BDIAUFOIMFAIPU-KVJIRVJXSA-N Marvin 26.1 7 2026-09-22 +C09802 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC(=O)[C@H]12 C17H24O10 0 Marvin 26.1 7 2026-09-22 +C09802 InChI InChI=1S/C17H24O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,9-14,16-18,20-22H,3-4H2,1-2H3/t6-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 C17H24O10 0 Marvin 26.1 7 2026-09-22 +C09802 InChIKey HLXRWTJXGMHOFN-XJSNKYLASA-N Marvin 26.1 7 2026-09-22 +C09803 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-22 +C09803 InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19-,20+,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +C09803 InChIKey ZROGCCBNZBKLEL-MFSALPCASA-N Marvin 26.1 7 2026-09-22 +C09804 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +C09804 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C09804 InChIKey OJGPEAXUHQRLNC-JZKKDOLYSA-N Marvin 26.1 7 2026-09-22 +C09805 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-22 +C09805 InChI InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-22 +C09805 InChIKey OBKKEZLIABHSGY-DOYQYKRZSA-N Marvin 26.1 7 2026-09-22 +C09806 SMILE COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 C28H34O15 0 Marvin 26.1 7 2026-09-22 +C09806 InChI InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C28H34O15 0 Marvin 26.1 7 2026-09-22 +C09806 InChIKey ARGKVCXINMKCAZ-UZRWAPQLSA-N Marvin 26.1 7 2026-09-22 +C09807 SMILE COc1ccc(CC(O)C(=O)c2ccc(OC)cc2O)cc1 C17H18O5 0 Marvin 26.1 7 2026-09-22 +C09807 InChI InChI=1S/C17H18O5/c1-21-12-5-3-11(4-6-12)9-16(19)17(20)14-8-7-13(22-2)10-15(14)18/h3-8,10,16,18-19H,9H2,1-2H3 C17H18O5 0 Marvin 26.1 7 2026-09-22 +C09807 InChIKey PPOABILDHKLUET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09808 SMILE CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2C(=O)[C@H](O)[C@H](Oc12)c1ccc(O)cc1 C26H30O11 0 Marvin 26.1 7 2026-09-22 +C09808 InChI InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1 C26H30O11 0 Marvin 26.1 7 2026-09-22 +C09808 InChIKey GRDZTDZJQRPNCN-YIANMRPHSA-N Marvin 26.1 7 2026-09-22 +C09809 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C=CCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09809 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4-7,14-17,20-22,26,37-38H,3,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09809 InChIKey GHVYLQATKJQWLV-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C09810 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC=CC1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09810 InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-4,7,14-15,17,20-22,26,37-38H,5-6,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09810 InChIKey WBFPJXYSCWCOLU-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C09811 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09811 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h6,14-15,17,20-22,26,37-38H,3-5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09811 InChIKey YTTZSBMCHSFQSJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C09812 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1O C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09812 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09812 InChIKey OIFANTIHESWSAR-AZKLLKNGSA-I Marvin 26.1 7 2026-09-22 +C09813 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1=O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09813 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-15,17,20-22,26,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09813 InChIKey BGLNPJARTQOCKR-OXXAVVHVSA-I Marvin 26.1 7 2026-09-22 +C09814 SMILE N#Cc1ccccc1 C7H5N 0 Marvin 26.1 7 2026-09-22 +C09814 InChI InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H C7H5N 0 Marvin 26.1 7 2026-09-22 +C09814 InChIKey JFDZBHWFFUWGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09815 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-22 +C09815 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-22 +C09815 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09816 SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-22 +C09816 InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-22 +C09816 InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-22 +C09817 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C09817 InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C09817 InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-22 +C09818 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C09818 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12+/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C09818 InChIKey CIZCKPNGZPENDV-RUCZCKOISA-H Marvin 26.1 7 2026-09-22 +C09819 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)[C@@H](O)c1ccccc1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C09819 InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,23+,24-,25-,26+,30-/m1/s1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C09819 InChIKey DVSQFPLMOLPRDU-BFUQQYMQSA-H Marvin 26.1 7 2026-09-22 +C09820 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C09820 InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19-,24-,25-,26+,30-/m1/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C09820 InChIKey SGNPJINSCKFITG-LEVHLJKTSA-H Marvin 26.1 7 2026-09-22 +C09821 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1=O C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09821 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,17,20-22,26,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C09821 InChIKey QFOMSXVUILWRSA-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C09822 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-22 +C09822 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-22 +C09822 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09823 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09823 InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C09823 InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C09824 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1O C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C09824 InChI InChI=1S/C28H46N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-16,18,20-22,26,36-37,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15?,16-,18?,20-,21-,22+,26-/m1/s1 C28H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C09824 InChIKey IDVOAQDDLQQSLO-CXCAYBSSSA-I Marvin 26.1 7 2026-09-22 +C09825 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C09825 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C09825 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-22 +C09826 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccccc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C09826 InChI InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C09826 InChIKey SUYJZKRQHBQNCA-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C09827 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +C09827 InChI InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +C09827 InChIKey URFCJEUYXNAHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C09828 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O13 0 Marvin 26.1 7 2026-09-22 +C09828 InChI InChI=1S/C27H32O13/c1-11-20(31)22(33)24(35)26(36-11)40-25-23(34)21(32)18(10-28)39-27(25)37-13-7-14(29)19-15(30)9-16(38-17(19)8-13)12-5-3-2-4-6-12/h2-8,11,16,18,20-29,31-35H,9-10H2,1H3/t11-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O13 0 Marvin 26.1 7 2026-09-22 +C09828 InChIKey UVPBNPUZWAOBQX-AFUJZTQMSA-N Marvin 26.1 7 2026-09-22 +C09829 SMILE COC(=O)c1ccc(O)c(c1)[C@@H]1[C@H](Oc2c1c(OC)cc(O)c2C(=O)CCc1ccccc1)C(C)(C)O C29H30O8 0 Marvin 26.1 7 2026-09-22 +C09829 InChI InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1 C29H30O8 0 Marvin 26.1 7 2026-09-22 +C09829 InChIKey KGNWKZGVYSTAOX-HOFKKMOUSA-N Marvin 26.1 7 2026-09-22 +C09830 SMILE COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1 C28H34O14 0 Marvin 26.1 7 2026-09-22 +C09830 InChI InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 C28H34O14 0 Marvin 26.1 7 2026-09-22 +C09830 InChIKey NLAWPKPYBMEWIR-SKYQDXIQSA-N Marvin 26.1 7 2026-09-22 +C09831 SMILE COc1cc(cc(CC=C(C)C)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C21H22O6 0 Marvin 26.1 7 2026-09-22 +C09831 InChI InChI=1S/C21H22O6/c1-11(2)4-5-12-6-13(7-19(26-3)21(12)25)17-10-16(24)20-15(23)8-14(22)9-18(20)27-17/h4,6-9,17,22-23,25H,5,10H2,1-3H3/t17-/m0/s1 C21H22O6 0 Marvin 26.1 7 2026-09-22 +C09831 InChIKey UQFQODVSORPELA-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +C09832 SMILE CC(C)=CCc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C09832 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3/t17-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C09832 InChIKey YHWNASRGLKJRJJ-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +C09833 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C09833 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C09833 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C09834 SMILE CC(C)=CCC12Oc3cc([O-])c([C@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-22 +C09834 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26+,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-22 +C09834 InChIKey XETHJOZXBVWLLM-QAHMVTMMSA-M Marvin 26.1 7 2026-09-22 +C09835 SMILE CC(C)=CCC12Oc3cc([O-])c([C@@H]4C=C(C)C[C@@H]([C@H]4C(=O)c4ccc(O)cc4O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc21 C40H35O12 -1 Marvin 26.1 7 2026-09-22 +C09835 InChI InChI=1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/p-1/t25-,26-,33-,39?,40?/m1/s1 C40H35O12 -1 Marvin 26.1 7 2026-09-22 +C09835 InChIKey XETHJOZXBVWLLM-ZGXWVFFRSA-M Marvin 26.1 7 2026-09-22 +C09836 SMILE CC(C)C12CCC(C)(OO1)C=C2 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C09836 InChI InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C09836 InChIKey MGYMHQJELJYRQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09837 SMILE CC(=O)O[C@@H]1CC2CCC1(C)C2(C)C C12H20O2 0 Marvin 26.1 7 2026-09-22 +C09837 InChI InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m1/s1 C12H20O2 0 Marvin 26.1 7 2026-09-22 +C09837 InChIKey KGEKLUUHTZCSIP-SQLBVSGCSA-N Marvin 26.1 7 2026-09-22 +C09839 SMILE CC1=CC[C@H]2[C@@H](C1)C2(C)C C10H16 0 Marvin 26.1 7 2026-09-22 +C09839 InChI InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +C09839 InChIKey BQOFWKZOCNGFEC-DTWKUNHWSA-N Marvin 26.1 7 2026-09-22 +C09840 SMILE CC(C)c1ccc(C)c(O)c1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C09840 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C09840 InChIKey RECUKUPTGUEGMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09841 SMILE CC(=C)[C@@H]1C[C@H]2O[C@@]2(C)C(=O)C1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C09841 InChI InChI=1S/C10H14O2/c1-6(2)7-4-8(11)10(3)9(5-7)12-10/h7,9H,1,4-5H2,2-3H3/t7-,9+,10-/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C09841 InChIKey YGMNGQDLUQECTO-SFGNSQDASA-N Marvin 26.1 7 2026-09-22 +C09842 SMILE CC(C)=C[C@@H]1[C@@H](C([O-])=O)C1(C)C C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C09842 InChI InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-4H3,(H,11,12)/p-1/t7-,8+/m1/s1 C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C09842 InChIKey XLOPRKKSAJMMEW-SFYZADRCSA-M Marvin 26.1 7 2026-09-22 +C09843 SMILE CC1=CCC2C(=O)C1C2(C)C C10H14O 0 Marvin 26.1 7 2026-09-22 +C09843 InChI InChI=1S/C10H14O/c1-6-4-5-7-9(11)8(6)10(7,2)3/h4,7-8H,5H2,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C09843 InChIKey IECBDTGWSQNQID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C09844 SMILE CC12CCC(CC1)C(C)(C)O2 C10H18O 0 Marvin 26.1 7 2026-09-22 +C09844 InChI 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SMILE C[C@@H]1C[C@H]2Cc3nc(O)ccc3[C@]3(C1)[C@@H]2CCC[NH+]3C C17H25N2O 1 Marvin 26.1 7 2026-09-22 +C09890 InChI InChI=1S/C17H24N2O/c1-11-8-12-9-15-14(5-6-16(20)18-15)17(10-11)13(12)4-3-7-19(17)2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,18,20)/p+1/t11-,12+,13-,17?/m1/s1 C17H25N2O 1 Marvin 26.1 7 2026-09-22 +C09890 InChIKey SIQKNJDHWYZFFT-JRYBQZLYSA-O Marvin 26.1 7 2026-09-22 +C09891 SMILE C[C@H]1C[C@H](C[C@@H]2CC[C@]3(O)[C@@H]4C[C@@H]5[C@@H](C[C@@H](C)C[C@@H]5[NH+](C)C4)CC3=N2)[C@@H]2CCCN([C@@H]2C1)C(C)=O C30H50N3O2 1 Marvin 26.1 7 2026-09-22 +C09891 InChI InChI=1S/C30H49N3O2/c1-18-11-22-15-29-30(35,23-16-26(22)27(12-18)32(4)17-23)8-7-24(31-29)14-21-10-19(2)13-28-25(21)6-5-9-33(28)20(3)34/h18-19,21-28,35H,5-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,30+/m1/s1 C30H50N3O2 1 Marvin 26.1 7 2026-09-22 +C09891 InChIKey QRIZONDFXOOWTA-MREYPERPSA-O Marvin 26.1 7 2026-09-22 +C09892 SMILE C[C@@H]1C[C@@H](C[C@@H]2CCCC[NH2+]2)[C@H]2CCC[NH2+][C@@H]2C1 C16H32N2 2 Marvin 26.1 7 2026-09-22 +C09892 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InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1 C44H34O22 0 Marvin 26.1 7 2026-09-22 +C09972 InChIKey YUULFXAQUWEYNP-GXAWFILRSA-N Marvin 26.1 7 2026-09-22 +C09973 SMILE OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](OC(=O)c2ccccc2)[C@@H](O)[C@@H]1O C27H28O11 0 Marvin 26.1 7 2026-09-22 +C09973 InChI InChI=1S/C27H28O11/c28-14-19-21(30)22(31)23(38-24(32)16-8-2-1-3-9-16)25(37-19)36-18-11-5-4-10-17(18)15-35-26(33)27(34)13-7-6-12-20(27)29/h1-5,7-11,13,19,21-23,25,28,30-31,34H,6,12,14-15H2/t19-,21-,22+,23-,25-,27?/m1/s1 C27H28O11 0 Marvin 26.1 7 2026-09-22 +C09973 InChIKey RCKCYCDBDYUIGM-LFMHJWGUSA-N Marvin 26.1 7 2026-09-22 +C09974 SMILE OC1CC(O)c2cccc(O)c2C1=O C10H10O4 0 Marvin 26.1 7 2026-09-22 +C09974 InChI 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InChI=1S/C25H30O5/c1-15(2)6-5-7-16(3)8-9-30-19-11-17-10-18-13-25(4,29)14-21(27)23(18)24(28)22(17)20(26)12-19/h6,8,10-12,26,28-29H,5,7,9,13-14H2,1-4H3/b16-8+ C25H30O5 0 Marvin 26.1 7 2026-09-22 +C09977 InChIKey KZPCPZBBGCTGCN-LZYBPNLTSA-N Marvin 26.1 7 2026-09-22 +C09978 SMILE COc1cc([O-])c(Cc2ccccc2O)c(O)c1C(=O)CCc1ccccc1 C23H21O5 -1 Marvin 26.1 7 2026-09-22 +C09978 InChI InChI=1S/C23H22O5/c1-28-21-14-20(26)17(13-16-9-5-6-10-18(16)24)23(27)22(21)19(25)12-11-15-7-3-2-4-8-15/h2-10,14,24,26-27H,11-13H2,1H3/p-1 C23H21O5 -1 Marvin 26.1 7 2026-09-22 +C09978 InChIKey LQHGGFQNRNEFIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C09979 SMILE CC(C)=CC[C@H]1C[C@@]2(C[C@@H](CCC(C)=C)C(C)=C)C([O-])=C(C(=O)c3ccc(O)c(O)c3)C(=O)[C@](CC=C(C)C)(C2=O)C1(C)C C38H49O6 -1 Marvin 26.1 7 2026-09-22 +C09979 InChI InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/p-1/t27-,28+,37+,38-/m1/s1 C38H49O6 -1 Marvin 26.1 7 2026-09-22 +C09979 InChIKey ZLMZRAYSIVLUPA-AKAMJVKKSA-M Marvin 26.1 7 2026-09-22 +C09980 SMILE COC1=CC(=O)OC(\C=C\c2ccc(OC)cc2)=C1 C15H14O4 0 Marvin 26.1 7 2026-09-22 +C09980 InChI InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ C15H14O4 0 Marvin 26.1 7 2026-09-22 +C09980 InChIKey XLHIYUYCSMZCCC-VMPITWQZSA-N Marvin 26.1 7 2026-09-22 +C09981 SMILE C[C@H]1CCCC(=O)CCC\C=C\c2cc(O)cc(O)c2C(=O)O1 C18H22O5 0 Marvin 26.1 7 2026-09-22 +C09981 InChI InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1 C18H22O5 0 Marvin 26.1 7 2026-09-22 +C09981 InChIKey MBMQEIFVQACCCH-QBODLPLBSA-N Marvin 26.1 7 2026-09-22 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COC(=O)c1cncc2[C@H](C)N=C([O-])Cc12 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C09985 InChI InChI=1S/C11H12N2O3/c1-6-8-4-12-5-9(11(15)16-2)7(8)3-10(14)13-6/h4-6H,3H2,1-2H3,(H,13,14)/p-1/t6-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C09985 InChIKey KSMITTDZTTZFML-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C09986 SMILE COC(=O)c1cncc2[C@H](C)C[C@@H](O)c12 C11H13NO3 0 Marvin 26.1 7 2026-09-22 +C09986 InChI InChI=1S/C11H13NO3/c1-6-3-9(13)10-7(6)4-12-5-8(10)11(14)15-2/h4-6,9,13H,3H2,1-2H3/t6-,9-/m1/s1 C11H13NO3 0 Marvin 26.1 7 2026-09-22 +C09986 InChIKey SEQJFRYHSZPDOC-HZGVNTEJSA-N Marvin 26.1 7 2026-09-22 +C09987 SMILE C[C@H]1CC[C@H]2[C@H]1C[NH+](C)C[C@H]2C C11H22N 1 Marvin 26.1 7 2026-09-22 +C09987 InChI InChI=1S/C11H21N/c1-8-4-5-10-9(2)6-12(3)7-11(8)10/h8-11H,4-7H2,1-3H3/p+1/t8-,9+,10+,11-/m0/s1 C11H22N 1 Marvin 26.1 7 2026-09-22 +C09987 InChIKey HGTMGCDIPYGVKA-ZDCRXTMVSA-O Marvin 26.1 7 2026-09-22 +C09988 SMILE C[C@H]1[C@@H]2C[NH+](C)C[C@H](C)C2=CC1=O C11H18NO 1 Marvin 26.1 7 2026-09-22 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+C09991 SMILE COCc1cncc2[C@@H](C)CCc12 C11H15NO 0 Marvin 26.1 7 2026-09-22 +C09991 InChI InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1 C11H15NO 0 Marvin 26.1 7 2026-09-22 +C09991 InChIKey ZRJLCVQCZVXUFB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C09992 SMILE CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)c3cccnc3CCC(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c3ccccc3)[C@@H]2OC(C)=O)[C@]1(C)O C43H49NO19 0 Marvin 26.1 7 2026-09-22 +C09992 InChI InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(58-23(3)47)43(42)41(8,54)33(31(35(42)60-25(5)49)61-36(50)26-13-10-9-11-14-26)62-38(52)39(6,53)17-16-28-27(15-12-18-44-28)37(51)56-19-40(29,7)63-43/h9-15,18,29-35,53-54H,16-17,19-20H2,1-8H3/t29-,30-,31+,32-,33+,34-,35+,39?,40+,41+,42-,43+/m1/s1 C43H49NO19 0 Marvin 26.1 7 2026-09-22 +C09992 InChIKey XQDBHSNYTFRCNJ-OURLNJDISA-N Marvin 26.1 7 2026-09-22 +C09993 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-22 +C09993 InChI InChI=1S/C28H44N4O4/c1-9-19(6)23-27(34)29-15-14-20-10-12-21(13-11-20)36-25(18(4)5)24(28(35)30-23)31-26(33)22(32(7)8)16-17(2)3/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,34)(H,30,35)(H,31,33)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-22 +C09993 InChIKey OMVRKRVDDRUXPW-RJJCKBEYSA-M Marvin 26.1 7 2026-09-22 +C09994 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccccc2)[NH+](C)C)[C@H](Oc2ccc(cc2)\C=C/N=C1/[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-22 +C09994 InChI InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/p-1/b21-20-/t23-,28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-22 +C09994 InChIKey GVFKEVFAPIUOAI-ONQAJXPKSA-M Marvin 26.1 7 2026-09-22 +C09995 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-22 +C09995 InChI InChI=1S/C42H45N5O5/c1-46(2)36(28-31-15-8-4-9-16-31)42(51)47-26-12-19-35(47)40(49)45-37-38(32-17-10-5-11-18-32)52-33-22-20-29(21-23-33)24-25-43-39(48)34(44-41(37)50)27-30-13-6-3-7-14-30/h3-11,13-18,20-25,34-38H,12,19,26-28H2,1-2H3,(H,43,48)(H,44,50)(H,45,49)/p-1/b25-24-/t34-,35-,36-,37-,38+/m0/s1 C42H44N5O5 -1 Marvin 26.1 7 2026-09-22 +C09995 InChIKey WQGSMNQYDWWZGF-RLLMKXODSA-M Marvin 26.1 7 2026-09-22 +C09996 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])C(C)C C31H38N5O4 -1 Marvin 26.1 7 2026-09-22 +C09996 InChI InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/p-1/b15-14-/t25-,26-,27-,28-/m0/s1 C31H38N5O4 -1 Marvin 26.1 7 2026-09-22 +C09996 InChIKey SBDJWBSJRCPRDV-DAEFBSHISA-M Marvin 26.1 7 2026-09-22 +C09997 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H](N=C([O-])[C@H](Cc2c[nH]c3ccccc23)[NH+](C)C)[C@@H](Oc2ccc(cc2)\C=C/N=C1/[O-])C(C)C C33H42N5O4 -1 Marvin 26.1 7 2026-09-22 +C09997 InChI InChI=1S/C33H43N5O4/c1-7-21(4)28-32(40)34-17-16-22-12-14-24(15-13-22)42-30(20(2)3)29(33(41)36-28)37-31(39)27(38(5)6)18-23-19-35-26-11-9-8-10-25(23)26/h8-17,19-21,27-30,35H,7,18H2,1-6H3,(H,34,40)(H,36,41)(H,37,39)/p-1/b17-16-/t21-,27-,28-,29-,30-/m0/s1 C33H42N5O4 -1 Marvin 26.1 7 2026-09-22 +C09997 InChIKey ZNUMAFXIQXNMMH-UZFRKIFNSA-M Marvin 26.1 7 2026-09-22 +C09998 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(cc3)\C=C/N=C([O-])\[C@H](Cc3ccccc3)[NH+]=C([O-])[C@@H]12 C39H46N5O5 -1 Marvin 26.1 7 2026-09-22 +C09998 InChI InChI=1S/C39H47N5O5/c1-5-26(2)34(42-37(46)32(43(3)4)25-29-14-10-7-11-15-29)39(48)44-23-21-33-35(44)38(47)41-31(24-28-12-8-6-9-13-28)36(45)40-22-20-27-16-18-30(49-33)19-17-27/h6-20,22,26,31-35H,5,21,23-25H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/p-1/b22-20-/t26-,31-,32-,33-,34-,35-/m0/s1 C39H46N5O5 -1 Marvin 26.1 7 2026-09-22 +C09998 InChIKey BZXBQQGSSIQELG-HVQQJYASSA-M Marvin 26.1 7 2026-09-22 +C09999 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]([NH+]=C1[O-])C(=O)c1ccccc1)c1ccccc1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-22 +C09999 InChI InChI=1S/C34H38N4O5/c1-5-22(2)29(38(3)4)34(42)37-28-31(25-14-10-7-11-15-25)43-26-18-16-23(17-19-26)20-21-35-32(40)27(36-33(28)41)30(39)24-12-8-6-9-13-24/h6-22,27-29,31H,5H2,1-4H3,(H,35,40)(H,36,41)(H,37,42)/p-1/b21-20-/t22-,27-,28-,29-,31+/m0/s1 C34H37N4O5 -1 Marvin 26.1 7 2026-09-22 +C09999 InChIKey JGTFUPZKTHJDJO-NLPARSELSA-M Marvin 26.1 7 2026-09-22 +C10000 SMILE C[NH+](C)[C@@H](Cc1ccccc1)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@@H]2CCCN2C1=O)c1ccccc1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10000 InChI InChI=1S/C33H36N4O4/c1-36(2)28(22-24-10-5-3-6-11-24)32(39)35-29-30(25-12-7-4-8-13-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27-14-9-21-37(27)33(29)40/h3-8,10-13,15-20,27-30H,9,14,21-22H2,1-2H3,(H,34,38)(H,35,39)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10000 InChIKey DTRFQNPOYWLHOU-RIINEJRYSA-M Marvin 26.1 7 2026-09-22 +C10001 SMILE CC(C)[C@@H]1Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C([O-])[C@H]1N=C([O-])[C@@H]1CCC[NH+]1C C29H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10001 InChI InChI=1S/C29H36N4O4/c1-19(2)26-25(32-28(35)24-10-7-17-33(24)3)29(36)31-23(18-21-8-5-4-6-9-21)27(34)30-16-15-20-11-13-22(37-26)14-12-20/h4-6,8-9,11-16,19,23-26H,7,10,17-18H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b16-15-/t23-,24-,25-,26-/m0/s1 C29H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10001 InChIKey IDZLSIWTJUALRQ-JKNOKTCPSA-M Marvin 26.1 7 2026-09-22 +C10002 SMILE CC(C)C[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-22 +C10002 InChI InChI=1S/C34H40N4O4/c1-23(2)21-29(38(3)4)33(40)37-30-31(26-13-9-6-10-14-26)42-27-17-15-24(16-18-27)19-20-35-32(39)28(36-34(30)41)22-25-11-7-5-8-12-25/h5-20,23,28-31H,21-22H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)/p-1/b20-19-/t28-,29-,30-,31+/m0/s1 C34H39N4O4 -1 Marvin 26.1 7 2026-09-22 +C10002 InChIKey NAMLDTWANUOXLT-GQIVPORTSA-M Marvin 26.1 7 2026-09-22 +C10003 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])C(C)C C28H43N4O4 -1 Marvin 26.1 7 2026-09-22 +C10003 InChI InChI=1S/C28H44N4O4/c1-9-19(6)24(32(7)8)28(35)31-23-25(18(4)5)36-21-12-10-20(11-13-21)14-15-29-26(33)22(16-17(2)3)30-27(23)34/h10-15,17-19,22-25H,9,16H2,1-8H3,(H,29,33)(H,30,34)(H,31,35)/p-1/b15-14-/t19-,22-,23-,24-,25-/m0/s1 C28H43N4O4 -1 Marvin 26.1 7 2026-09-22 +C10003 InChIKey ULQXKOIGVXLOOC-RJJCKBEYSA-M Marvin 26.1 7 2026-09-22 +C10004 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H]1C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C([O-])=NCC(=O)c2ccc(OC1(C)C)cc2 C37H47N6O6 -3 Marvin 26.1 7 2026-09-22 +C10004 InChI InChI=1S/C37H50N6O6/c1-9-22(4)31(43(7)8)35(47)41-30(21(2)3)34(46)42-32-36(48)40-28(18-24-19-38-27-13-11-10-12-26(24)27)33(45)39-20-29(44)23-14-16-25(17-15-23)49-37(32,5)6/h10-17,19,21-22,28,30-32,38H,9,18,20H2,1-8H3,(H,39,45)(H,40,48)(H,41,47)(H,42,46)/p-3/t22-,28-,30-,31-,32+/m0/s1 C37H47N6O6 -3 Marvin 26.1 7 2026-09-22 +C10004 InChIKey ATQXXRJEZULCTG-DLCFQVRISA-K Marvin 26.1 7 2026-09-22 +C10005 SMILE CC[C@@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](CC(C)C)[NH+]=C1[O-])c1ccccc1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-22 +C10005 InChI InChI=1S/C31H42N4O4/c1-7-21(4)27(35(5)6)31(38)34-26-28(23-11-9-8-10-12-23)39-24-15-13-22(14-16-24)17-18-32-29(36)25(19-20(2)3)33-30(26)37/h8-18,20-21,25-28H,7,19H2,1-6H3,(H,32,36)(H,33,37)(H,34,38)/p-1/b18-17-/t21-,25+,26+,27+,28-/m1/s1 C31H41N4O4 -1 Marvin 26.1 7 2026-09-22 +C10005 InChIKey KGRSGRNSVOPQEA-NNQIDPCFSA-M Marvin 26.1 7 2026-09-22 +C10006 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])c1ccccc1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10006 InChI InChI=1S/C33H38N4O4/c1-22(2)29(37(3)4)33(40)36-28-30(25-13-9-6-10-14-25)41-26-17-15-23(16-18-26)19-20-34-31(38)27(35-32(28)39)21-24-11-7-5-8-12-24/h5-20,22,27-30H,21H2,1-4H3,(H,34,38)(H,35,39)(H,36,40)/p-1/b20-19-/t27-,28-,29-,30+/m0/s1 C33H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10006 InChIKey QMQZKCJJHAIMPG-RIINEJRYSA-M Marvin 26.1 7 2026-09-22 +C10007 SMILE CC(C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2c[nH]c3ccccc23)[NH+]=C1[O-])c1ccccc1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-22 +C10007 InChI InChI=1S/C35H39N5O4/c1-22(2)31(40(3)4)35(43)39-30-32(24-10-6-5-7-11-24)44-26-16-14-23(15-17-26)18-19-36-33(41)29(38-34(30)42)20-25-21-37-28-13-9-8-12-27(25)28/h5-19,21-22,29-32,37H,20H2,1-4H3,(H,36,41)(H,38,42)(H,39,43)/p-1/b19-18-/t29-,30-,31-,32+/m0/s1 C35H38N5O4 -1 Marvin 26.1 7 2026-09-22 +C10007 InChIKey BDHCXPWIDHVEQN-LKTJRWEVSA-M Marvin 26.1 7 2026-09-22 +C10008 SMILE C[NH2+][C@@H](C(C)C)C(=O)O[C@H]([C@@H](N=C(O)C(N=C([O-])[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C)=C(C)C)C(\[O-])=N/C=C\c1ccc(O)cc1)c1ccccc1 C39H49N5O7 0 Marvin 26.1 7 2026-09-22 +C10008 InChI InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35(28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35-/m0/s1 C39H49N5O7 0 Marvin 26.1 7 2026-09-22 +C10008 InChIKey HXLYZPGZSZWTSW-ISFPBDNKSA-N Marvin 26.1 7 2026-09-22 +C10009 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH+](C)C C29H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10009 InChI InChI=1S/C29H38N4O4/c1-6-19(2)26-29(36)31-23(17-20-10-8-7-9-11-20)27(34)30-15-14-21-12-13-25(37-5)22(16-21)18-24(33(3)4)28(35)32-26/h7-16,19,23-24,26H,6,17-18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/p-1/b15-14-/t19-,23-,24-,26-/m0/s1 C29H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10009 InChIKey ZGVZGFFCCVLGFC-BTIMGDGLSA-M Marvin 26.1 7 2026-09-22 +C10010 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2cc(ccc2OC)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])[NH2+]C C28H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10010 InChI InChI=1S/C28H36N4O4/c1-5-18(2)25-28(35)31-23(16-19-9-7-6-8-10-19)26(33)30-14-13-20-11-12-24(36-4)21(15-20)17-22(29-3)27(34)32-25/h6-15,18,22-23,25,29H,5,16-17H2,1-4H3,(H,30,33)(H,31,35)(H,32,34)/p-1/b14-13-/t18-,22-,23-,25-/m0/s1 C28H35N4O4 -1 Marvin 26.1 7 2026-09-22 +C10010 InChIKey HBLUGHSSFJXCOA-DEYBTNLMSA-M Marvin 26.1 7 2026-09-22 +C10011 SMILE CC[C@H](C)[C@@H]1[NH+]=C([O-])[C@@H]2[C@H](CCN2C(=O)C[NH+](C)C)Oc2ccc(cc2)\C=C/N=C1/[O-] C23H32N4O4 0 Marvin 26.1 7 2026-09-22 +C10011 InChI InChI=1S/C23H32N4O4/c1-5-15(2)20-22(29)24-12-10-16-6-8-17(9-7-16)31-18-11-13-27(19(28)14-26(3)4)21(18)23(30)25-20/h6-10,12,15,18,20-21H,5,11,13-14H2,1-4H3,(H,24,29)(H,25,30)/b12-10-/t15-,18-,20-,21-/m0/s1 C23H32N4O4 0 Marvin 26.1 7 2026-09-22 +C10011 InChIKey JPEVGZLXTREPOA-WRFCVBCGSA-N Marvin 26.1 7 2026-09-22 +C10012 SMILE CC[C@H](C)[C@H]([NH+](C)C)C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)C(O)CN=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C31H43N4O5 -1 Marvin 26.1 7 2026-09-22 +C10012 InChI InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/p-1/t20-,24-,25?,26-,27-,28-/m0/s1 C31H43N4O5 -1 Marvin 26.1 7 2026-09-22 +C10012 InChIKey STKZKAJIJHJDCQ-CVCFRWPJSA-M Marvin 26.1 7 2026-09-22 +C10013 SMILE CCCCC1N(C)CN([C@H]2[C@H](Oc3ccc(cc3)\C=C/N=C([O-])\[C@@H]([NH+]=C2[O-])C(C)C)c2ccccc2)C1=O C30H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10013 InChI InChI=1S/C30H38N4O4/c1-5-6-12-24-30(37)34(19-33(24)4)26-27(22-10-8-7-9-11-22)38-23-15-13-21(14-16-23)17-18-31-28(35)25(20(2)3)32-29(26)36/h7-11,13-18,20,24-27H,5-6,12,19H2,1-4H3,(H,31,35)(H,32,36)/p-1/b18-17-/t24?,25-,26-,27+/m0/s1 C30H37N4O4 -1 Marvin 26.1 7 2026-09-22 +C10013 InChIKey WAYZHHGAMCRHBA-TYLJBMGJSA-M Marvin 26.1 7 2026-09-22 +C10014 SMILE C[NH2+][C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C([O-])=N[C@H]1[C@@H](Oc2ccc(cc2)\C=C/N=C([O-])\[C@H](Cc2ccccc2)[NH+]=C1[O-])C(C)C C38H44N5O5 -1 Marvin 26.1 7 2026-09-22 +C10014 InChI InChI=1S/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)/p-1/b21-20-/t30-,31-,32-,33-,34-/m0/s1 C38H44N5O5 -1 Marvin 26.1 7 2026-09-22 +C10014 InChIKey OKWFLKIFQAURIN-RQXRXZBQSA-M Marvin 26.1 7 2026-09-22 +C10015 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(OC)c3 C33H48N5O6 -1 Marvin 26.1 7 2026-09-22 +C10015 InChI InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/p-1/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1 C33H48N5O6 -1 Marvin 26.1 7 2026-09-22 +C10015 InChIKey NXCUAFMNFVTKHA-YEEQOOFQSA-M Marvin 26.1 7 2026-09-22 +C10016 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]([C@@H](C)CC)[NH+](C)C)C(=O)N1CC[C@@H]2Oc3ccc(\C=C/N=C([O-])\[C@@H]4CCCN4C(=O)[C@@H]12)c(O)c3 C32H46N5O6 -1 Marvin 26.1 7 2026-09-22 +C10016 InChI InChI=1S/C32H47N5O6/c1-7-19(3)26(34-30(40)27(35(5)6)20(4)8-2)31(41)37-17-14-25-28(37)32(42)36-16-9-10-23(36)29(39)33-15-13-21-11-12-22(43-25)18-24(21)38/h11-13,15,18-20,23,25-28,38H,7-10,14,16-17H2,1-6H3,(H,33,39)(H,34,40)/p-1/b15-13-/t19-,20-,23-,25-,26-,27-,28-/m0/s1 C32H46N5O6 -1 Marvin 26.1 7 2026-09-22 +C10016 InChIKey BRUITOXHBSVJME-IIMYRAIISA-M Marvin 26.1 7 2026-09-22 +C10017 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])c(c([O-])cc2O1)-c1c(O)cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10017 InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10017 InChIKey BACLASYRJRZXMY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C10018 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])cc([O-])c(c2O1)-c1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10018 InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10018 InChIKey YUSWMAULDXZHPY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C10019 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-22 +C10019 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-22 +C10019 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10020 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-22 +C10020 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-22 +C10020 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-22 +C10021 SMILE COC1=C(Oc2cc([O-])c(OC)c(O)c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +C10021 InChI InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +C10021 InChIKey KIGVXRGRNLQNNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10022 SMILE COc1cc([O-])cc2OC(=C(O)C(=O)c12)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10022 InChI InChI=1S/C16H12O7/c1-22-11-5-8(17)6-12-13(11)14(20)15(21)16(23-12)7-2-3-9(18)10(19)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10022 InChIKey RJBAXROZAXAEEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10023 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C10023 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C10023 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10024 SMILE COc1cc2OC(=CC(=O)c2c(OC)c1OC)c1ccccc1 C18H16O5 0 Marvin 26.1 7 2026-09-22 +C10024 InChI InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 C18H16O5 0 Marvin 26.1 7 2026-09-22 +C10024 InChIKey HJNJAUYFFFOFBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10025 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-22 +C10025 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-22 +C10025 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-22 +C10026 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C26H26O15 -2 Marvin 26.1 7 2026-09-22 +C10026 InChI InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/p-2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C26H26O15 -2 Marvin 26.1 7 2026-09-22 +C10026 InChIKey XBGYTZHKGMCEGE-VYUBKLCTSA-L Marvin 26.1 7 2026-09-22 +C10027 SMILE COC1=C(Oc2c(OC)c(OC)cc(O)c2C1=O)c1cccc(Cl)c1[O-] C18H14ClO7 -1 Marvin 26.1 7 2026-09-22 +C10027 InChI InChI=1S/C18H15ClO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3/p-1 C18H14ClO7 -1 Marvin 26.1 7 2026-09-22 +C10027 InChIKey JLSQXYITDXJTKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10028 SMILE Oc1cc([O-])cc2OC(=CC(=O)c12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-22 +C10028 InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-22 +C10028 InChIKey RTIXKCRFFJGDFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10029 SMILE COc1cc(OC)c2C(=O)C=C(Oc2c1)c1ccccc1 C17H14O4 0 Marvin 26.1 7 2026-09-22 +C10029 InChI InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3 C17H14O4 0 Marvin 26.1 7 2026-09-22 +C10029 InChIKey JRFZSUMZAUHNSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10030 SMILE COC1=C(Oc2cc(OC)c(OC)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-22 +C10030 InChI InChI=1S/C19H18O8/c1-23-11-7-9(5-6-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-22 +C10030 InChIKey NBVTYGIYKCPHQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10031 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C10031 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C10031 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10032 SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c(OC)c(OC)cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C10032 InChI InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C10032 InChIKey VKOSQMWSWLZQPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10033 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +C10033 InChI InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +C10033 InChIKey IMEYGBIXGJLUIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10034 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O)c(c2O1)-c1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccc(O)cc1 C30H16O10 -2 Marvin 26.1 7 2026-09-22 +C10034 InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H/p-2 C30H16O10 -2 Marvin 26.1 7 2026-09-22 +C10034 InChIKey LADPNODMUXOPRG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10035 SMILE CC1=C([O-])C2=C(OC(=CC2=O)c2ccccc2)C(C)(C)C1=O C18H15O4 -1 Marvin 26.1 7 2026-09-22 +C10035 InChI InChI=1S/C18H16O4/c1-10-15(20)14-12(19)9-13(11-7-5-4-6-8-11)22-17(14)18(2,3)16(10)21/h4-9,20H,1-3H3/p-1 C18H15O4 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/p-2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C27H28O16 -2 Marvin 26.1 7 2026-09-22 +C10102 InChIKey ZLPSOQFIIQIIAX-VQVVXJKKSA-L Marvin 26.1 7 2026-09-22 +C10103 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)c(O)c2)[C@@H]1O C24H20O14 -2 Marvin 26.1 7 2026-09-22 +C10103 InChI InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O14 -2 Marvin 26.1 7 2026-09-22 +C10103 InChIKey RNDGJCZQVKFBPI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-22 +C10104 SMILE COc1c([O-])c2C(=O)C=C(Oc2cc1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)c(O)c1 C22H21O11 -1 Marvin 26.1 7 2026-09-22 +C10104 InChI 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InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C10111 InChIKey KRFBMPVGAYGGJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10112 SMILE COc1ccc(cc1OC)C1=CC(=O)c2c(OC)c(OC)c(OC)c(OC)c2O1 C21H22O8 0 Marvin 26.1 7 2026-09-22 +C10112 InChI InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 C21H22O8 0 Marvin 26.1 7 2026-09-22 +C10112 InChIKey MRIAQLRQZPPODS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10113 SMILE Oc1cc([O-])c(O)c2OC(=CC(=O)c12)c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C10113 InChI InChI=1S/C15H10O5/c16-9-6-11(18)14(19)15-13(9)10(17)7-12(20-15)8-4-2-1-3-5-8/h1-7,16,18-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +C10113 InChIKey ZFKKRRMUPBBYRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10114 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 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Cc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccc(O)c(O)c1 C16H10O7 -2 Marvin 26.1 7 2026-09-22 +C10120 InChI InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3/p-2 C16H10O7 -2 Marvin 26.1 7 2026-09-22 +C10120 InChIKey DTFXGVGIKNSCQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10121 SMILE Oc1ccc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C15H9O4 -1 Marvin 26.1 7 2026-09-22 +C10121 InChI InChI=1S/C15H10O4/c16-10-6-7-11(17)15-14(10)12(18)8-13(19-15)9-4-2-1-3-5-9/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-22 +C10121 InChIKey KYLWJAUHHPTDDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10122 SMILE OC1=C(Oc2cc([O-])c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C15H8O8 -2 Marvin 26.1 7 2026-09-22 +C10122 InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,16-20,22H/p-2 C15H8O8 -2 Marvin 26.1 7 2026-09-22 +C10122 InChIKey ZVOLCUVKHLEPEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10123 SMILE O=C(\C=C\c1ccccc1)N1CCCC(=C1)[C@@H]1CCCC[NH2+]1 C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C10123 InChI InChI=1S/C19H24N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,15,18,20H,4-6,9-10,13-14H2/p+1/b12-11+/t18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C10123 InChIKey XNURMNJHFKSULV-DXRVJIQQSA-O Marvin 26.1 7 2026-09-22 +C10124 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-22 +C10124 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-22 +C10124 InChIKey AIQMLBKBQCVDEY-DWOUCZDBSA-N Marvin 26.1 7 2026-09-22 +C10125 SMILE CC(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C12H21N2O 1 Marvin 26.1 7 2026-09-22 +C10125 InChI InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/p+1/t12-/m1/s1 C12H21N2O 1 Marvin 26.1 7 2026-09-22 +C10125 InChIKey APKLQIQRPUDADG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +C10126 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C10126 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +C10126 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +C10127 SMILE COC1=CC(=O)OC(=C1)c1cccnc1 C11H9NO3 0 Marvin 26.1 7 2026-09-22 +C10127 InChI InChI=1S/C11H9NO3/c1-14-9-5-10(15-11(13)6-9)8-3-2-4-12-7-8/h2-7H,1H3 C11H9NO3 0 Marvin 26.1 7 2026-09-22 +C10127 InChIKey WOOQLVPKDONBEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10128 SMILE C[NH+]1CCC=C(C1)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-22 +C10128 InChI InChI=1S/C7H11NO2/c1-8-4-2-3-6(5-8)7(9)10/h3H,2,4-5H2,1H3,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-22 +C10128 InChIKey DNJFTXKSFAMXQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10129 SMILE COC(=O)C1=CCC[NH+](C)C1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C10129 InChI InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3/p+1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C10129 InChIKey HJJPJSXJAXAIPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10130 SMILE C[NH+]1CCCC[C@@H]1[C@H]1CC[C@H]2N(C1)C(=O)C=Cc1ccccc21 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +C10130 InChI InChI=1S/C20H26N2O/c1-21-13-5-4-8-18(21)16-9-11-19-17-7-3-2-6-15(17)10-12-20(23)22(19)14-16/h2-3,6-7,10,12,16,18-19H,4-5,8-9,11,13-14H2,1H3/p+1/t16-,18+,19+/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +C10130 InChIKey SYCAKKSJEGVPOL-QXAKKESOSA-O Marvin 26.1 7 2026-09-22 +C10131 SMILE O=C(\C=C/c1ccccc1)N1CCC[C@H](C1)[C@@H]1CCCC[NH2+]1 C19H27N2O 1 Marvin 26.1 7 2026-09-22 +C10131 InChI InChI=1S/C19H26N2O/c22-19(12-11-16-7-2-1-3-8-16)21-14-6-9-17(15-21)18-10-4-5-13-20-18/h1-3,7-8,11-12,17-18,20H,4-6,9-10,13-15H2/p+1/b12-11-/t17-,18+/m1/s1 C19H27N2O 1 Marvin 26.1 7 2026-09-22 +C10131 InChIKey XIZYLQMCWHMQNP-ZHJNCLIFSA-O Marvin 26.1 7 2026-09-22 +C10132 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)CCN12 C8H15NO4 0 Marvin 26.1 7 2026-09-22 +C10132 InChI InChI=1S/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5+,6-,7-,8-/m1/s1 C8H15NO4 0 Marvin 26.1 7 2026-09-22 +C10132 InChIKey AIQMLBKBQCVDEY-OZRXBMAMSA-N Marvin 26.1 7 2026-09-22 +C10133 SMILE NC(=[NH2+])c1cc[nH]c1 C5H8N3 1 Marvin 26.1 7 2026-09-22 +C10133 InChI InChI=1S/C5H7N3/c6-5(7)4-1-2-8-3-4/h1-3,8H,(H3,6,7)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-22 +C10133 InChIKey XVEVWOAHSYZRQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10134 SMILE O[C@H]1O[C@H](COC(=O)c2cccnc2)[C@@H](O)[C@H](O)[C@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-22 +C10134 InChI InChI=1S/C12H15NO7/c14-8-7(20-12(18)10(16)9(8)15)5-19-11(17)6-2-1-3-13-4-6/h1-4,7-10,12,14-16,18H,5H2/t7-,8-,9+,10-,12+/m1/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-22 +C10134 InChIKey ASJDJBXXEHTEBW-GPTQDWHKSA-N Marvin 26.1 7 2026-09-22 +C10135 SMILE C[C@H]1[NH2+][C@H]2CC[C@@H]1OC(=O)CCCCCCC[C@@H]1CC[C@H](OC(=O)CCCCCCC2)[C@H](C)[NH2+]1 C28H52N2O4 2 Marvin 26.1 7 2026-09-22 +C10135 InChI InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/p+2/t21-,22?,23+,24+,25-,26-/m0/s1 C28H52N2O4 2 Marvin 26.1 7 2026-09-22 +C10135 InChIKey AMSCMASJCYVAIF-HIBKZIAOSA-P Marvin 26.1 7 2026-09-22 +C10136 SMILE C[C@H]1[NH2+][C@@H](CCCCCCCCCCC(C)=O)CC[C@H]1O C18H36NO2 1 Marvin 26.1 7 2026-09-22 +C10136 InChI InChI=1S/C18H35NO2/c1-15(20)11-9-7-5-3-4-6-8-10-12-17-13-14-18(21)16(2)19-17/h16-19,21H,3-14H2,1-2H3/p+1/t16-,17+,18-/m1/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +C10136 InChIKey QPRMGHKASRLPJP-FGTMMUONSA-O Marvin 26.1 7 2026-09-22 +C10137 SMILE COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)[NH+]1C C14H22NO4 1 Marvin 26.1 7 2026-09-22 +C10137 InChI InChI=1S/C14H21NO4/c1-8-13(16)14(17)12(15(8)2)9-5-6-10(18-3)11(7-9)19-4/h5-8,12-14,16-17H,1-4H3/p+1/t8-,12-,13-,14-/m1/s1 C14H22NO4 1 Marvin 26.1 7 2026-09-22 +C10137 InChIKey WCNPJVPXLWJQIR-HKSFMPNISA-O Marvin 26.1 7 2026-09-22 +C10138 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-22 +C10138 InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 C8H15N 0 Marvin 26.1 7 2026-09-22 +C10138 InChIKey PQSOVRNZJIENNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10139 SMILE CC\C=C\C=C\C=C\C=C\[C@@H]1CC[C@H](O)[C@H](C)[NH+]1C C17H28NO 1 Marvin 26.1 7 2026-09-22 +C10139 InChI InChI=1S/C17H27NO/c1-4-5-6-7-8-9-10-11-12-16-13-14-17(19)15(2)18(16)3/h5-12,15-17,19H,4,13-14H2,1-3H3/p+1/b6-5+,8-7+,10-9+,12-11+/t15-,16+,17-/m0/s1 C17H28NO 1 Marvin 26.1 7 2026-09-22 +C10139 InChIKey UIYRNLNPZZABGX-JSWQWYJJSA-O Marvin 26.1 7 2026-09-22 +C10140 SMILE N[C@@]1(CC[NH2+]C1)C([O-])=O C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C10140 InChI InChI=1S/C5H10N2O2/c6-5(4(8)9)1-2-7-3-5/h7H,1-3,6H2,(H,8,9)/t5-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C10140 InChIKey DWAKXSZUASEUHH-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C10141 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C10141 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C10141 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-22 +C10142 SMILE C[NH+]1C[C@H]2CC[C@@H]1C[C@@]21CC(C)=CC(=O)O1 C13H20NO2 1 Marvin 26.1 7 2026-09-22 +C10142 InChI InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/p+1/t10-,11-,13+/m1/s1 C13H20NO2 1 Marvin 26.1 7 2026-09-22 +C10142 InChIKey YBQKKTNDAXVYGX-WZRBSPASSA-O Marvin 26.1 7 2026-09-22 +C10143 SMILE OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O C6H13NO4 0 Marvin 26.1 7 2026-09-22 +C10143 InChI InChI=1S/C6H13NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-11H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-22 +C10143 InChIKey PFYHYHZGDNWFIF-KVTDHHQDSA-N Marvin 26.1 7 2026-09-22 +C10144 SMILE OC[C@H]1[NH2+]CC[C@@H](O)[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-22 +C10144 InChI InChI=1S/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/p+1/t4-,5-,6-/m1/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-22 +C10144 InChIKey YZNNBIPIQWYLDM-HSUXUTPPSA-O Marvin 26.1 7 2026-09-22 +C10145 SMILE C[C@H]1OC(=O)[C@@H](\N=C\c2ccc(CO)n2C2[C@H](C)[C@@H](C)OC2=O)[C@@H]1C C18H24N2O5 0 Marvin 26.1 7 2026-09-22 +C10145 InChI InChI=1S/C18H24N2O5/c1-9-11(3)24-17(22)15(9)19-7-13-5-6-14(8-21)20(13)16-10(2)12(4)25-18(16)23/h5-7,9-12,15-16,21H,8H2,1-4H3/b19-7+/t9-,10-,11-,12-,15+,16?/m1/s1 C18H24N2O5 0 Marvin 26.1 7 2026-09-22 +C10145 InChIKey RYQKWJPWKLPCHJ-NWZRZUMISA-N Marvin 26.1 7 2026-09-22 +C10146 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-22 +C10146 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-22 +C10146 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10147 SMILE C[NH+]1[C@H](CC[C@@H]1[C@@H]1SSC[C@@H]1O)[C@@H]1SSC[C@@H]1O C11H20NO2S4 1 Marvin 26.1 7 2026-09-22 +C10147 InChI InChI=1S/C11H19NO2S4/c1-12-6(10-8(13)4-15-17-10)2-3-7(12)11-9(14)5-16-18-11/h6-11,13-14H,2-5H2,1H3/p+1/t6-,7-,8+,9+,10+,11+/m1/s1 C11H20NO2S4 1 Marvin 26.1 7 2026-09-22 +C10147 InChIKey BEZBZIDWLUURMB-VCACHIOZSA-O Marvin 26.1 7 2026-09-22 +C10148 SMILE Oc1ccc(cc1)C(C#N)N1CCCCC1 C13H16N2O 0 Marvin 26.1 7 2026-09-22 +C10148 InChI InChI=1S/C13H16N2O/c14-10-13(15-8-2-1-3-9-15)11-4-6-12(16)7-5-11/h4-7,13,16H,1-3,8-9H2 C13H16N2O 0 Marvin 26.1 7 2026-09-22 +C10148 InChIKey HNFAREZIVBKEJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10149 SMILE [O-]C(=O)C1=CCC[NH2+]C1 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C10149 InChI InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C10149 InChIKey QTDZOWFRBNTPQR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10150 SMILE COc1nc(O)c(C(=O)[C@H](C)C\C=C\C)c(O)c1OC C14H19NO5 0 Marvin 26.1 7 2026-09-22 +C10150 InChI InChI=1S/C14H19NO5/c1-5-6-7-8(2)10(16)9-11(17)12(19-3)14(20-4)15-13(9)18/h5-6,8H,7H2,1-4H3,(H2,15,17,18)/b6-5+/t8-/m1/s1 C14H19NO5 0 Marvin 26.1 7 2026-09-22 +C10150 InChIKey FPYAYFJAGDIMEX-HQZHTGGTSA-N Marvin 26.1 7 2026-09-22 +C10151 SMILE C[N+]1(C)CCC(O)[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +C10151 InChI InChI=1S/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5?,6-/m0/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +C10151 InChIKey DJMIFDZBCUUQJN-GDVGLLTNSA-N Marvin 26.1 7 2026-09-22 +C10152 SMILE C[C@@H](O)C[C@H]1CCC[NH+]1C C8H18NO 1 Marvin 26.1 7 2026-09-22 +C10152 InChI InChI=1S/C8H17NO/c1-7(10)6-8-4-3-5-9(8)2/h7-8,10H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C10152 InChIKey CWMYODFAUAJKIV-HTQZYQBOSA-O Marvin 26.1 7 2026-09-22 +C10153 SMILE CCC(O)C[C@H]1C=CC[C@@H](CC(=O)c2ccccc2)[NH+]1C C18H26NO2 1 Marvin 26.1 7 2026-09-22 +C10153 InChI InChI=1S/C18H25NO2/c1-3-17(20)12-15-10-7-11-16(19(15)2)13-18(21)14-8-5-4-6-9-14/h4-10,15-17,20H,3,11-13H2,1-2H3/p+1/t15-,16+,17?/m1/s1 C18H26NO2 1 Marvin 26.1 7 2026-09-22 +C10153 InChIKey SEUNPTJHBYYPOX-GARXDOFDSA-O Marvin 26.1 7 2026-09-22 +C10154 SMILE C[C@@H]1[NH2+][C@H](CCCCCCCCCCC2C=C(CCCCCCCCCC[C@@H]3CC[C@H](O)[C@H](C)[NH2+]3)C[NH+]3CCCC23)CC[C@@H]1O C40H78N3O2 3 Marvin 26.1 7 2026-09-22 +C10154 InChI InChI=1S/C40H75N3O2/c1-32-39(44)27-25-36(41-32)22-17-13-9-5-3-7-11-15-20-34-30-35(38-24-19-29-43(38)31-34)21-16-12-8-4-6-10-14-18-23-37-26-28-40(45)33(2)42-37/h30,32-33,35-42,44-45H,3-29,31H2,1-2H3/p+3/t32-,33-,35?,36+,37+,38?,39-,40-/m0/s1 C40H78N3O2 3 Marvin 26.1 7 2026-09-22 +C10154 InChIKey JOTBJXJGDRSICD-TWELVPRFSA-Q Marvin 26.1 7 2026-09-22 +C10155 SMILE O[C@H]1C[NH+]2CCCC[C@H]2[C@@H]1O C8H16NO2 1 Marvin 26.1 7 2026-09-22 +C10155 InChI InChI=1S/C8H15NO2/c10-7-5-9-4-2-1-3-6(9)8(7)11/h6-8,10-11H,1-5H2/p+1/t6-,7-,8-/m0/s1 C8H16NO2 1 Marvin 26.1 7 2026-09-22 +C10155 InChIKey SQECYPINZNWUTE-FXQIFTODSA-O Marvin 26.1 7 2026-09-22 +C10156 SMILE C[NH+]1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1 C22H30NO2 1 Marvin 26.1 7 2026-09-22 +C10156 InChI InChI=1S/C22H29NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-22,24-25H,8,13-16H2,1H3/p+1/t19-,20+,21-,22+ C22H30NO2 1 Marvin 26.1 7 2026-09-22 +C10156 InChIKey OWGJQNXIWMMDTH-COPRSSIGSA-O Marvin 26.1 7 2026-09-22 +C10157 SMILE C[NH+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1CC(=O)c1ccccc1 C22H26NO2 1 Marvin 26.1 7 2026-09-22 +C10157 InChI InChI=1S/C22H25NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/p+1/t19-,20+ C22H26NO2 1 Marvin 26.1 7 2026-09-22 +C10157 InChIKey IDEMKXUAULKYJV-BGYRXZFFSA-O Marvin 26.1 7 2026-09-22 +C10158 SMILE CC1CC2CC(=O)C1C(C)=N2 C9H13NO 0 Marvin 26.1 7 2026-09-22 +C10158 InChI InChI=1S/C9H13NO/c1-5-3-7-4-8(11)9(5)6(2)10-7/h5,7,9H,3-4H2,1-2H3 C9H13NO 0 Marvin 26.1 7 2026-09-22 +C10158 InChIKey XWZBTIGBVQYTRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10159 SMILE CCC[C@H]1CCCC[NH+]1C C9H20N 1 Marvin 26.1 7 2026-09-22 +C10159 InChI InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m0/s1 C9H20N 1 Marvin 26.1 7 2026-09-22 +C10159 InChIKey CUBHREGSQFAWDJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +C10160 SMILE C1CN=C(C1)c1cccnc1 C9H10N2 0 Marvin 26.1 7 2026-09-22 +C10160 InChI InChI=1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2 C9H10N2 0 Marvin 26.1 7 2026-09-22 +C10160 InChIKey DPNGWXJMIILTBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10161 SMILE Cn1cccc1-c1cccnc1 C10H10N2 0 Marvin 26.1 7 2026-09-22 +C10161 InChI InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 C10H10N2 0 Marvin 26.1 7 2026-09-22 +C10161 InChIKey RYFOJXFXERAMLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10162 SMILE C\C=C\C=C\C=C\C1=NCCCC1 C12H17N 0 Marvin 26.1 7 2026-09-22 +C10162 InChI InChI=1S/C12H17N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h2-6,9H,7-8,10-11H2,1H3/b3-2+,5-4+,9-6+ C12H17N 0 Marvin 26.1 7 2026-09-22 +C10162 InChIKey DHQABWCNLXWKMG-ILWUCBPQSA-N Marvin 26.1 7 2026-09-22 +C10163 SMILE O[C@@H]1CCCC[C@@]11CCC[NH2+]C1 C10H20NO 1 Marvin 26.1 7 2026-09-22 +C10163 InChI InChI=1S/C10H19NO/c12-9-4-1-2-5-10(9)6-3-7-11-8-10/h9,11-12H,1-8H2/p+1/t9-,10+/m1/s1 C10H20NO 1 Marvin 26.1 7 2026-09-22 +C10163 InChIKey POCJOGNVFHPZNS-ZJUUUORDSA-O Marvin 26.1 7 2026-09-22 +C10164 SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +C10164 InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +C10164 InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10165 SMILE C\C=C\[C@H]1CCC[C@@H](C)[NH2+]1 C9H18N 1 Marvin 26.1 7 2026-09-22 +C10165 InChI InChI=1S/C9H17N/c1-3-5-9-7-4-6-8(2)10-9/h3,5,8-10H,4,6-7H2,1-2H3/p+1/b5-3+/t8-,9+/m1/s1 C9H18N 1 Marvin 26.1 7 2026-09-22 +C10165 InChIKey CXQRNYIKPJXYLU-ZHBVTVBMSA-O Marvin 26.1 7 2026-09-22 +C10166 SMILE COc1cc(\C=C\C(=O)N2CCC=CC2=O)cc(OC)c1OC C17H19NO5 0 Marvin 26.1 7 2026-09-22 +C10166 InChI InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ C17H19NO5 0 Marvin 26.1 7 2026-09-22 +C10166 InChIKey VABYUUZNAVQNPG-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +C10167 SMILE CCC(=O)CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](CO)[NH2+]1 C18H36NO3 1 Marvin 26.1 7 2026-09-22 +C10167 InChI InChI=1S/C18H35NO3/c1-2-16(21)11-9-7-5-3-4-6-8-10-15-12-13-18(22)17(14-20)19-15/h15,17-20,22H,2-14H2,1H3/p+1/t15-,17-,18+/m1/s1 C18H36NO3 1 Marvin 26.1 7 2026-09-22 +C10167 InChIKey KYBOBXNXZQTAKA-NXHRZFHOSA-O Marvin 26.1 7 2026-09-22 +C10168 SMILE CCC[C@H]1CC[C@H](O)C[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C10168 InChI InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m0/s1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C10168 InChIKey BQSAUYXITCMAKS-YUMQZZPRSA-O Marvin 26.1 7 2026-09-22 +C10169 SMILE COc1ccc(cc1OC)C(=O)CC1CCC[NH2+]1 C14H20NO3 1 Marvin 26.1 7 2026-09-22 +C10169 InChI InChI=1S/C14H19NO3/c1-17-13-6-5-10(8-14(13)18-2)12(16)9-11-4-3-7-15-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3/p+1 C14H20NO3 1 Marvin 26.1 7 2026-09-22 +C10169 InChIKey TYXKSMFICLVQCO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10170 SMILE O=C([C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)c1ccccc1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1 C38H50N4O2 2 Marvin 26.1 7 2026-09-22 +C10170 InChI InChI=1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1 C38H50N4O2 2 Marvin 26.1 7 2026-09-22 +C10170 InChIKey OHNNTQXKHRISJP-HLPCWDLKSA-P Marvin 26.1 7 2026-09-22 +C10171 SMILE C[NH+]1CCCC[C@H]1C[C@H](O)c1ccccc1 C14H22NO 1 Marvin 26.1 7 2026-09-22 +C10171 InChI InChI=1S/C14H21NO/c1-15-10-6-5-9-13(15)11-14(16)12-7-3-2-4-8-12/h2-4,7-8,13-14,16H,5-6,9-11H2,1H3/p+1/t13-,14-/m0/s1 C14H22NO 1 Marvin 26.1 7 2026-09-22 +C10171 InChIKey GOWRYACIDZSIHI-KBPBESRZSA-O Marvin 26.1 7 2026-09-22 +C10172 SMILE C[N+]1(C)CCC[C@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-22 +C10172 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-22 +C10172 InChIKey CMUNUTVVOOHQPW-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C10173 SMILE O[C@@H]1C[NH+]2CCC[C@@H](O)[C@@H]2[C@@H]1O C8H16NO3 1 Marvin 26.1 7 2026-09-22 +C10173 InChI InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/p+1/t5-,6-,7-,8-/m1/s1 C8H16NO3 1 Marvin 26.1 7 2026-09-22 +C10173 InChIKey FXUAIOOAOAVCGD-WCTZXXKLSA-O Marvin 26.1 7 2026-09-22 +C10174 SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCC1 C16H17NO3 0 Marvin 26.1 7 2026-09-22 +C10174 InChI InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+ C16H17NO3 0 Marvin 26.1 7 2026-09-22 +C10174 InChIKey GQIJYUMTOUBHSH-IJIVKGSJSA-N Marvin 26.1 7 2026-09-22 +C10175 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C32H37O20 -1 Marvin 26.1 7 2026-09-22 +C10175 InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)26(45)30(48-9)47-8-17-21(40)24(43)29(52-31-25(44)20(39)15(37)7-46-31)32(50-17)51-28-22(41)18-14(36)5-11(33)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1 C32H37O20 -1 Marvin 26.1 7 2026-09-22 +C10175 InChIKey RLTNQOUWXZXZCS-VMMUDTPISA-M Marvin 26.1 7 2026-09-22 +C10176 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10176 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10176 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10177 SMILE OC1=C(Oc2cc([O-])ccc2C1=O)c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C10177 InChI InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +C10177 InChIKey SOEDEYVDCDYMMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10178 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4C3=O)c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O19 0 Marvin 26.1 7 2026-09-22 +C10178 InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 C33H40O19 0 Marvin 26.1 7 2026-09-22 +C10178 InChIKey PEFASEPMJYRQBW-HKWQTAEVSA-N Marvin 26.1 7 2026-09-22 +C10179 SMILE Oc1ccc(cc1)C1=CC(=O)c2c([O-])c(c([O-])cc2O1)-c1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10179 InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H/p-3 C30H15O10 -3 Marvin 26.1 7 2026-09-22 +C10179 InChIKey BORWSEZUWHQTOK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C10180 SMILE COC1=C(Oc2cc([O-])c(OC)c(O)c2C1=O)c1ccc(OC)cc1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C10180 InChI InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C10180 InChIKey DWZAJFZEYZIHPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10181 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C26H26O14 -2 Marvin 26.1 7 2026-09-22 +C10181 InChI InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/p-2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1 C26H26O14 -2 Marvin 26.1 7 2026-09-22 +C10181 InChIKey MMDUKUSNQNWVET-VYUBKLCTSA-L Marvin 26.1 7 2026-09-22 +C10182 SMILE COc1ccc(cc1)C1=CC(=O)c2c(O)cc([O-])c(c2O1)-c1cc(ccc1OC)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C33H22O10 -2 Marvin 26.1 7 2026-09-22 +C10182 InChI InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15,34-36H,1-3H3/p-2 C33H22O10 -2 Marvin 26.1 7 2026-09-22 +C10182 InChIKey YCXRBCHEOFVYEN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10183 SMILE COc1cccc(O)c1C1=CC(=O)c2c(O)c(OC)c(OC)c(OC)c2O1 C19H18O8 0 Marvin 26.1 7 2026-09-22 +C10183 InChI InChI=1S/C19H18O8/c1-23-11-7-5-6-9(20)13(11)12-8-10(21)14-15(22)17(24-2)19(26-4)18(25-3)16(14)27-12/h5-8,20,22H,1-4H3 C19H18O8 0 Marvin 26.1 7 2026-09-22 +C10183 InChIKey GMQFOKBGMKVUQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10184 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C10184 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +C10184 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10185 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)cc1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10185 InChI InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +C10185 InChIKey AZFYHRHUTXBGJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10186 SMILE COc1ccc(cc1OC)C1=CC(=O)c2c(OC)c(OC)c(OC)cc2O1 C20H20O7 0 Marvin 26.1 7 2026-09-22 +C10186 InChI 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C82H52O52 -2 Marvin 26.1 7 2026-09-22 +C10210 InChI InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/p-2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H52O52 -2 Marvin 26.1 7 2026-09-22 +C10210 InChIKey BZAFROBDXRJYTQ-JVEQELPQSA-L Marvin 26.1 7 2026-09-22 +C10211 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-22 +C10211 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-22 +C10211 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-22 +C10212 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12 C41H27O26 -1 Marvin 26.1 7 2026-09-22 +C10212 InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-1/t19-,33-,34+,35-,41+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-22 +C10212 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-M Marvin 26.1 7 2026-09-22 +C10213 SMILE O[C@@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c([O-])c(O)cc1C(=O)O[C@H]2[C@@H]1OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c(O)cc2C(=O)OC[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H27O26 -1 Marvin 26.1 7 2026-09-22 +C10213 InChI InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2/p-1/t16-,32+,34-,35+,36+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-22 +C10213 InChIKey MMQXBTULXAEKQE-VSLJGAQWSA-M Marvin 26.1 7 2026-09-22 +C10214 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]3[C@@H](OC(=O)c3cc(O)c(O)c(OC1=O)c23)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O4 C41H28O27 -2 Marvin 26.1 7 2026-09-22 +C10214 InChI InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/p-2/t12-,18+,22-,30-,31+,33-,34+,41-/m0/s1 C41H28O27 -2 Marvin 26.1 7 2026-09-22 +C10214 InChIKey HGJXAVROWQLCTP-YABCKIEDSA-L Marvin 26.1 7 2026-09-22 +C10215 SMILE O[C@H]1[C@H]2[C@H](CC([O-])=O)C(=O)O[C@@H]3[C@@H](COC(=O)c4cc(O)c(O)c(O)c4)O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(OC1=O)c24)[C@H]3OC(=O)c1cc(O)c(O)c(O)c1 C41H31O27 -1 Marvin 26.1 7 2026-09-22 +C10215 InChI InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/p-1/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 C41H31O27 -1 Marvin 26.1 7 2026-09-22 +C10215 InChIKey YGVHOSGNOYKRIH-FJPMMHPYSA-M Marvin 26.1 7 2026-09-22 +C10216 SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-22 +C10216 InChI InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-22 +C10216 InChIKey KYQZWONCHDNPDP-QNDFHXLGSA-N Marvin 26.1 7 2026-09-22 +C10217 SMILE O[C@@H]1Cc2c(O)cc3OC(=O)C[C@H](c4ccc(O)c(O)c4)c3c2O[C@@H]1c1ccc(O)c(O)c1 C24H20O9 0 Marvin 26.1 7 2026-09-22 +C10217 InChI InChI=1S/C24H20O9/c25-14-3-1-10(5-17(14)28)12-8-21(31)32-20-9-16(27)13-7-19(30)23(33-24(13)22(12)20)11-2-4-15(26)18(29)6-11/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19-,23-/m1/s1 C24H20O9 0 Marvin 26.1 7 2026-09-22 +C10217 InChIKey LKCOZWLUAKSRQM-UMAWSMADSA-N Marvin 26.1 7 2026-09-22 +C10218 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@H]4[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H]3OC(=O)c3cc(O)c([O-])c(O)c3)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +C10218 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)133-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +C10218 InChIKey BGZMXYWCTRIUII-YLVKXZTISA-L Marvin 26.1 7 2026-09-22 +C10219 SMILE O[C@@H]1[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O2 C27H22O18 0 Marvin 26.1 7 2026-09-22 +C10219 InChI InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 C27H22O18 0 Marvin 26.1 7 2026-09-22 +C10219 InChIKey TUSDEZXZIZRFGC-XIGLUPEJSA-N Marvin 26.1 7 2026-09-22 +C10220 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)C([O-])=O C35H27O22 -1 Marvin 26.1 7 2026-09-22 +C10220 InChI InChI=1S/C35H28O22/c36-15-1-11(2-16(37)25(15)43)30(47)54-22-8-14(7-21(42)28(22)46)33(50)57-29-23(55-31(48)12-3-17(38)26(44)18(39)4-12)9-35(53,34(51)52)10-24(29)56-32(49)13-5-19(40)27(45)20(41)6-13/h1-8,23-24,29,36-46,53H,9-10H2,(H,51,52)/p-1/t23-,24-,29-,35+/m1/s1 C35H27O22 -1 Marvin 26.1 7 2026-09-22 +C10220 InChIKey IECIGJUPCKCYMX-ZVLUUUFJSA-M Marvin 26.1 7 2026-09-22 +C10221 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +C10221 InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29+/m0/s1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +C10221 InChIKey XFZJEEAOWLFHDH-DQPHOHOGSA-N Marvin 26.1 7 2026-09-22 +C10222 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6c([C@@H]7[C@@H](O)[C@H](Oc8cc(O)cc(O)c78)c7ccc(O)c(O)c7)c(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C90H74O36 0 Marvin 26.1 7 2026-09-22 +C10222 InChI InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 C90H74O36 0 Marvin 26.1 7 2026-09-22 +C10222 InChIKey UUOWTYGESRVWCF-WKWFDMPLSA-N Marvin 26.1 7 2026-09-22 +C10223 SMILE O[C@H]1[C@H](Oc2cc(O)cc(O)c2[C@@H]1c1c(O)cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc12)c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 C37H30O17 0 Marvin 26.1 7 2026-09-22 +C10223 InChI InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1 C37H30O17 0 Marvin 26.1 7 2026-09-22 +C10223 InChIKey LQQNPVZIFKLQPE-RGOYVLDUSA-N Marvin 26.1 7 2026-09-22 +C10224 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +C10224 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +C10224 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-22 +C10225 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c(O)c([C@@H]3[C@@H](O)[C@@H](Oc4cc(O)ccc34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H38O16 0 Marvin 26.1 7 2026-09-22 +C10225 InChI InChI=1S/C45H38O16/c46-20-4-6-22-32(14-20)59-43(18-2-9-26(49)29(52)12-18)40(57)34(22)36-38(55)24-16-31(54)42(17-1-8-25(48)28(51)11-17)61-45(24)37(39(36)56)35-23-7-5-21(47)15-33(23)60-44(41(35)58)19-3-10-27(50)30(53)13-19/h1-15,31,34-35,40-44,46-58H,16H2/t31-,34+,35+,40+,41+,42+,43+,44-/m0/s1 C45H38O16 0 Marvin 26.1 7 2026-09-22 +C10225 InChIKey VYURQCQMACPHRC-FXDUNFGRSA-N Marvin 26.1 7 2026-09-22 +C10226 SMILE Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4cc5oc6cc(O)cc(O)c6c5c([O-])c4Oc23)c1 C24H13O11 -1 Marvin 26.1 7 2026-09-22 +C10226 InChI InChI=1S/C24H14O11/c25-8-1-9(26)3-11(2-8)32-21-13(29)6-14(30)22-24(21)35-23-17(34-22)7-16-19(20(23)31)18-12(28)4-10(27)5-15(18)33-16/h1-7,25-31H/p-1 C24H13O11 -1 Marvin 26.1 7 2026-09-22 +C10226 InChIKey RGNBIKVVGUORSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10227 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1cc(O)c(O)c(O)c1 C30H26O14 0 Marvin 26.1 7 2026-09-22 +C10227 InChI InChI=1S/C30H26O14/c31-11-5-14(33)22-21(6-11)43-29(10-3-18(37)26(41)19(38)4-10)27(42)24(22)23-15(34)8-13(32)12-7-20(39)28(44-30(12)23)9-1-16(35)25(40)17(36)2-9/h1-6,8,20,24,27-29,31-42H,7H2/t20-,24+,27+,28-,29-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-22 +C10227 InChIKey RTEDIEITOBJPNI-MMKMIGCXSA-N Marvin 26.1 7 2026-09-22 +C10228 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)cc3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O11 0 Marvin 26.1 7 2026-09-22 +C10228 InChI InChI=1S/C30H26O11/c31-14-4-1-12(2-5-14)29-27(39)26(24-20(36)8-15(32)9-23(24)40-29)25-21(37)11-18(34)16-10-22(38)28(41-30(16)25)13-3-6-17(33)19(35)7-13/h1-9,11,22,26-29,31-39H,10H2/t22-,26+,27+,28+,29+/m0/s1 C30H26O11 0 Marvin 26.1 7 2026-09-22 +C10228 InChIKey KUODBSWFMJMVJV-UKWJTHFESA-N Marvin 26.1 7 2026-09-22 +C10229 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@H]1[C@@H](OC(=O)c2cc(O)c(O)c(Oc3c(O)c(O)c(O)cc3C(=O)O[C@H]3O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]4OC(=O)c5cc(O)c([O-])c(O)c5-c5c(O)c([O-])c(O)cc5C(=O)O[C@@H]34)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H54O52 -2 Marvin 26.1 7 2026-09-22 +C10229 InChI InChI=1S/C82H56O52/c83-26-1-16(2-27(84)47(26)95)71(112)129-67-65-39(14-122-74(115)19-7-31(88)50(98)57(105)41(19)43-21(76(117)127-65)9-33(90)52(100)59(43)107)125-81(69(67)131-72(113)17-3-28(85)48(96)29(86)4-17)133-73(114)18-5-30(87)49(97)38(6-18)124-64-25(13-37(94)56(104)63(64)111)80(121)134-82-70-68(130-78(119)23-11-35(92)54(102)61(109)45(23)46-24(79(120)132-70)12-36(93)55(103)62(46)110)66-40(126-82)15-123-75(116)20-8-32(89)51(99)58(106)42(20)44-22(77(118)128-66)10-34(91)53(101)60(44)108/h1-13,39-40,65-70,81-111H,14-15H2/p-2/t39-,40-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1 C82H54O52 -2 Marvin 26.1 7 2026-09-22 +C10229 InChIKey ODXMIHPUPFEYDB-HISCDKSNSA-L Marvin 26.1 7 2026-09-22 +C10230 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(=O)[C@]4(O)Oc5c(O)c(O)cc(c5[C@H]2C4(O)O)C(=O)O[C@@H]13 C41H27O27 -1 Marvin 26.1 7 2026-09-22 +C10230 InChI InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/p-1/t18-,23+,30-,32+,33-,39+,41+/m1/s1 C41H27O27 -1 Marvin 26.1 7 2026-09-22 +C10230 InChIKey JQQBXPCJFAKSPG-SVYIMCMUSA-M Marvin 26.1 7 2026-09-22 +C10231 SMILE O[C@H]1Cc2c(O)c([C@@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3ccc(O)cc3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C30H26O10 0 Marvin 26.1 7 2026-09-22 +C10231 InChI InChI=1S/C30H26O10/c31-15-4-1-13(2-5-15)30-28(38)25(17-7-6-16(32)10-23(17)40-30)26-21(35)12-24-18(27(26)37)11-22(36)29(39-24)14-3-8-19(33)20(34)9-14/h1-10,12,22,25,28-38H,11H2/t22-,25+,28-,29+,30+/m0/s1 C30H26O10 0 Marvin 26.1 7 2026-09-22 +C10231 InChIKey KTNXYFUXAOFFIX-ITWKGUDMSA-N Marvin 26.1 7 2026-09-22 +C10232 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)C3=CC(=O)[C@@]4(O)Oc5c(O)c(O)cc(c5[C@@H]3C4(O)O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H30O27 0 Marvin 26.1 7 2026-09-22 +C10232 InChI InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32+,33-,39+,41-/m1/s1 C41H30O27 0 Marvin 26.1 7 2026-09-22 +C10232 InChIKey QFJVFTCFAZSXCY-RGVQPEQESA-N Marvin 26.1 7 2026-09-22 +C10233 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3OC(=O)C[C@H](c5ccc(O)c(O)c5)c43)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C39H32O15 0 Marvin 26.1 7 2026-09-22 +C10233 InChI InChI=1S/C39H32O15/c40-19-4-1-14(7-23(19)44)17-11-30(50)52-29-13-27(48)33-34(35(51)37(54-39(33)31(17)29)16-3-6-21(42)25(46)9-16)32-26(47)12-22(43)18-10-28(49)36(53-38(18)32)15-2-5-20(41)24(45)8-15/h1-9,12-13,17,28,34-37,40-49,51H,10-11H2/t17-,28+,34+,35-,36-,37-/m1/s1 C39H32O15 0 Marvin 26.1 7 2026-09-22 +C10233 InChIKey NWZBNZUABGSPSN-ZBBQFUFDSA-N Marvin 26.1 7 2026-09-22 +C10234 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(C[C@@H](c5c(O)cc(O)cc5O4)c3c2O[C@@H]1c1ccc(O)cc1)c1ccc(O)cc1 C30H24O9 0 Marvin 26.1 7 2026-09-22 +C10234 InChI InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 C30H24O9 0 Marvin 26.1 7 2026-09-22 +C10234 InChIKey BHGCRZWUKWPRDM-JAPFCTHZSA-N Marvin 26.1 7 2026-09-22 +C10235 SMILE Oc1cc(cc(O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C([O-])=O)cc3C(=O)OC3C2OC(=O)C2=CC(=O)C4(O)Oc5c(O)c(O)cc(c5C2C4(O)O)C(=O)OC13 C48H30O32 -2 Marvin 26.1 7 2026-09-22 +C10235 InChI InChI=1S/C48H32O32/c49-15-1-9(2-16(50)27(15)55)41(65)79-46-39-38-36(76-45(69)13-7-22(54)48(72)47(70,71)26(13)25-11(43(67)78-39)4-19(53)30(58)37(25)80-48)21(75-46)8-73-42(66)10-3-17(51)28(56)32(60)23(10)24-12(44(68)77-38)6-20(31(59)33(24)61)74-35-14(40(63)64)5-18(52)29(57)34(35)62/h1-7,21,26,36,38-39,46,49-53,55-62,70-72H,8H2,(H,63,64)/p-2 C48H30O32 -2 Marvin 26.1 7 2026-09-22 +C10235 InChIKey MWPRJJBXNINUTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10236 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-22 +C10236 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-22 +C10236 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-22 +C10237 SMILE O[C@@H]1Cc2c(O)cc3O[C@@]4(Oc5cc(O)cc(O)c5[C@@H]([C@H]4O)c3c2O[C@@H]1c1ccc(O)c(O)c1)c1ccc(O)c(O)c1 C30H24O12 0 Marvin 26.1 7 2026-09-22 +C10237 InChI InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26-,27-,29-,30+/m1/s1 C30H24O12 0 Marvin 26.1 7 2026-09-22 +C10237 InChIKey NSEWTSAADLNHNH-LSBOWGMISA-N Marvin 26.1 7 2026-09-22 +C10238 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)cc(O)c34)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +C10238 InChI InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28-,29-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +C10238 InChIKey XFZJEEAOWLFHDH-VUGKQVTMSA-N Marvin 26.1 7 2026-09-22 +C10239 SMILE O[C@H]1Cc2c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H38O18 0 Marvin 26.1 7 2026-09-22 +C10239 InChI InChI=1S/C45H38O18/c46-18-2-4-20-30(12-18)61-43(16-8-25(50)37(56)26(51)9-16)40(59)32(20)34-36(55)22-14-29(54)42(15-1-6-23(48)24(49)7-15)63-45(22)35(39(34)58)33-21-5-3-19(47)13-31(21)62-44(41(33)60)17-10-27(52)38(57)28(53)11-17/h1-13,29,32-33,40-44,46-60H,14H2/t29-,32-,33-,40-,41-,42+,43+,44+/m0/s1 C45H38O18 0 Marvin 26.1 7 2026-09-22 +C10239 InChIKey QZNRDKYJASOYMZ-BLBVDZAISA-N Marvin 26.1 7 2026-09-22 +C10240 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O[C@@H]4O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@H](OC(=O)c5cc(O)c(O)c(O)c5)[C@H]4OC(=O)c4cc(O)c([O-])c(O)c4)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +C10240 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-75(116)22-9-36(91)53(101)37(92)10-22)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)17-123-77(118)26-15-42(58(106)62(110)48(26)47-25(79(120)127-65)13-40(95)56(104)61(47)109)124-64-27(14-41(96)57(105)63(64)111)80(121)134-82-70(132-74(115)21-7-34(89)52(100)35(90)8-21)68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82)16-122-76(117)23-11-38(93)54(102)59(107)45(23)46-24(78(119)128-66)12-39(94)55(103)60(46)108/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +C10240 InChIKey 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InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-27-20-24(11-8-2)21-28(30(27)34)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 C33H44O4 0 Marvin 26.1 7 2026-09-22 +C10562 InChIKey JKKWXFYURXPBFN-CLRSYFRZSA-N Marvin 26.1 7 2026-09-22 +C10563 SMILE COC1=CC(=O)[C@@H](CC=C)[C@@H]2O[C@@H]([C@@H](C)[C@]12OC)c1ccc2OCOc2c1 C21H24O6 0 Marvin 26.1 7 2026-09-22 +C10563 InChI InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1 C21H24O6 0 Marvin 26.1 7 2026-09-22 +C10563 InChIKey COELSLLVNMRXHB-KYIFXELVSA-N Marvin 26.1 7 2026-09-22 +C10564 SMILE COc1ccc(CCc2[nH]c(CCCCOC(C)=O)[nH+]c2C)cc1OC C20H29N2O4 1 Marvin 26.1 7 2026-09-22 +C10564 InChI InChI=1S/C20H28N2O4/c1-14-17(22-20(21-14)7-5-6-12-26-15(2)23)10-8-16-9-11-18(24-3)19(13-16)25-4/h9,11,13H,5-8,10,12H2,1-4H3,(H,21,22)/p+1 C20H29N2O4 1 Marvin 26.1 7 2026-09-22 +C10564 InChIKey KKAYZKDSAIGIJC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10565 SMILE COC1=CC(=O)[C@]2([C@H](Cl)C[C@]34[NH2+]CC[C@]23CC(=O)C(OC)=C4OC)[C@@H]1O C18H23ClNO6 1 Marvin 26.1 7 2026-09-22 +C10565 InChI InChI=1S/C18H22ClNO6/c1-24-10-6-12(22)18(14(10)23)11(19)8-17-15(26-3)13(25-2)9(21)7-16(17,18)4-5-20-17/h6,11,14,20,23H,4-5,7-8H2,1-3H3/p+1/t11?,14-,16-,17-,18-/m1/s1 C18H23ClNO6 1 Marvin 26.1 7 2026-09-22 +C10565 InChIKey SBALNGLYQFMKPR-NKHDVLJBSA-O Marvin 26.1 7 2026-09-22 +C10566 SMILE CON1[C@@H](CN2C=CC(C)(C)[NH+]=C12)C(C)=C C12H20N3O 1 Marvin 26.1 7 2026-09-22 +C10566 InChI InChI=1S/C12H19N3O/c1-9(2)10-8-14-7-6-12(3,4)13-11(14)15(10)16-5/h6-7,10H,1,8H2,2-5H3/p+1/t10-/m0/s1 C12H20N3O 1 Marvin 26.1 7 2026-09-22 +C10566 InChIKey RCNXAKUMTKVCLL-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +C10567 SMILE CC(=C)C1CN2C(NC(C)(C)CC2=O)=N1 C11H17N3O 0 Marvin 26.1 7 2026-09-22 +C10567 InChI InChI=1S/C11H17N3O/c1-7(2)8-6-14-9(15)5-11(3,4)13-10(14)12-8/h8H,1,5-6H2,2-4H3,(H,12,13) C11H17N3O 0 Marvin 26.1 7 2026-09-22 +C10567 InChIKey OWOGBGTWYNGTCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10568 SMILE Cn1c[nH+]c(c1)[C@@H]1CN=C([O-])\C1=C\c1ccccc1 C15H15N3O 0 Marvin 26.1 7 2026-09-22 +C10568 InChI InChI=1S/C15H15N3O/c1-18-9-14(17-10-18)13-8-16-15(19)12(13)7-11-5-3-2-4-6-11/h2-7,9-10,13H,8H2,1H3,(H,16,19)/b12-7+/t13-/m1/s1 C15H15N3O 0 Marvin 26.1 7 2026-09-22 +C10568 InChIKey UKNFHVAQMUDAFF-BWODNOAJSA-N Marvin 26.1 7 2026-09-22 +C10569 SMILE COC1=C[C@]23CC[NH+](C)[C@@H](CCc4cc(OC)c(O)c(OC)c24)C3=CC1=O C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C10569 InChI InChI=1S/C21H25NO5/c1-22-8-7-21-11-17(26-3)15(23)10-13(21)14(22)6-5-12-9-16(25-2)19(24)20(27-4)18(12)21/h9-11,14,24H,5-8H2,1-4H3/p+1/t14-,21?/m0/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C10569 InChIKey ABMMKLCVJJTPJD-YXWRBFHGSA-O Marvin 26.1 7 2026-09-22 +C10570 SMILE COc1ccc(cc1)-c1cnc(\C=C\c2ccc(OC)c(OC)c2)o1 C20H19NO4 0 Marvin 26.1 7 2026-09-22 +C10570 InChI InChI=1S/C20H19NO4/c1-22-16-8-6-15(7-9-16)19-13-21-20(25-19)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-13H,1-3H3/b11-5+ C20H19NO4 0 Marvin 26.1 7 2026-09-22 +C10570 InChIKey VGJRJYYLGKAWDE-VZUCSPMQSA-N Marvin 26.1 7 2026-09-22 +C10571 SMILE CCC(C)C1=CN=C(CC(C)C)C(=O)N1[O-] C12H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C10571 InChI InChI=1S/C12H19N2O2/c1-5-9(4)11-7-13-10(6-8(2)3)12(15)14(11)16/h7-9H,5-6H2,1-4H3/q-1 C12H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C10571 InChIKey RSRCSSXRDVGSNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10572 SMILE COc1ccc(cc1OC)-c1cnc(o1)-c1ccccc1 C17H15NO3 0 Marvin 26.1 7 2026-09-22 +C10572 InChI InChI=1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3 C17H15NO3 0 Marvin 26.1 7 2026-09-22 +C10572 InChIKey VABIMQUXFWWAPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10573 SMILE CN1CC[C@@]23[C@@H]4Nc5ccccc5[C@]2(CCN4C)[C@@H]1Nc1ccccc31 C22H26N4 0 Marvin 26.1 7 2026-09-22 +C10573 InChI InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21-,22-/m1/s1 C22H26N4 0 Marvin 26.1 7 2026-09-22 +C10573 InChIKey XSYCDVWYEVUDKQ-GXRSIYKFSA-N Marvin 26.1 7 2026-09-22 +C10574 SMILE COC1=CC(=O)C(CC=C)=CC1(OC)C(\C)=C\c1ccc2OCOc2c1 C21H22O5 0 Marvin 26.1 7 2026-09-22 +C10574 InChI InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9+ C21H22O5 0 Marvin 26.1 7 2026-09-22 +C10574 InChIKey AOZTYYBGNNXAOI-NTEUORMPSA-N Marvin 26.1 7 2026-09-22 +C10575 SMILE C[N+](C)(C)CCc1ccc(O)cc1 C11H18NO 1 Marvin 26.1 7 2026-09-22 +C10575 InChI InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1 C11H18NO 1 Marvin 26.1 7 2026-09-22 +C10575 InChIKey PTOJXIKSKSASRB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10576 SMILE CCCCC[C@@H](O)[C@@H](O)[C@@H]1C=CC[C@H]2CC([O-])=NCCCC[NH2+]CCCN12 C21H39N3O3 0 Marvin 26.1 7 2026-09-22 +C10576 InChI InChI=1S/C21H39N3O3/c1-2-3-4-11-19(25)21(27)18-10-7-9-17-16-20(26)23-14-6-5-12-22-13-8-15-24(17)18/h7,10,17-19,21-22,25,27H,2-6,8-9,11-16H2,1H3,(H,23,26)/t17-,18-,19+,21-/m0/s1 C21H39N3O3 0 Marvin 26.1 7 2026-09-22 +C10576 InChIKey KZZKPJBKEJKNAK-HUUJSLGLSA-N Marvin 26.1 7 2026-09-22 +C10577 SMILE CN(CCc1cn(c[nH+]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)\C=C\c1ccccc1 C21H28N3O6 1 Marvin 26.1 7 2026-09-22 +C10577 InChI InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/p+1/b8-7+/t16-,18-,19+,20-,21-/m1/s1 C21H28N3O6 1 Marvin 26.1 7 2026-09-22 +C10577 InChIKey CSFQQZOIHVWGMN-BBAXEOEJSA-O Marvin 26.1 7 2026-09-22 +C10578 SMILE [O-]C1=NCCCN(CCCC[NH2+][C@@H](C1)c1ccccc1)C(=O)c1ccccc1 C23H29N3O2 0 Marvin 26.1 7 2026-09-22 +C10578 InChI InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1 C23H29N3O2 0 Marvin 26.1 7 2026-09-22 +C10578 InChIKey LSYKFBZWBDMZLQ-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +C10579 SMILE C\C=C(/C)\C(\[O-])=N\[C@H]([C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)OC(C)=O)c1ccccc1 C45H52NO14 -1 Marvin 26.1 7 2026-09-22 +C10579 InChI InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/p-1/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1 C45H52NO14 -1 Marvin 26.1 7 2026-09-22 +C10579 InChIKey DBXFAPJCZABTDR-UJLUYDJNSA-M Marvin 26.1 7 2026-09-22 +C10580 SMILE COC1=C[C@@]23CCC[NH+]2CCc2cc4OCOc4cc2[C@@H]3[C@@H]1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C10580 InChI InChI=1S/C18H21NO4/c1-21-15-9-18-4-2-5-19(18)6-3-11-7-13-14(23-10-22-13)8-12(11)16(18)17(15)20/h7-9,16-17,20H,2-6,10H2,1H3/p+1/t16-,17-,18+/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C10580 InChIKey YMNCVRSYJBNGLD-KURKYZTESA-O Marvin 26.1 7 2026-09-22 +C10581 SMILE COc1c2CN=C([O-])c2cc(O)c1C C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C10581 InChI InChI=1S/C10H11NO3/c1-5-8(12)3-6-7(9(5)14-2)4-11-10(6)13/h3,12H,4H2,1-2H3,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C10581 InChIKey ICZVDXDXJQCDOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10582 SMILE COc1cc2ccc1Oc1cc(ccc1O)\C=C\C(\[O-])=N/CCC[NH2+]CCCC\N=C(\[O-])/C=C/2 C26H30N3O5 -1 Marvin 26.1 7 2026-09-22 +C10582 InChI InChI=1S/C26H31N3O5/c1-33-24-18-20-6-10-22(24)34-23-17-19(5-9-21(23)30)7-11-26(32)29-16-4-14-27-13-2-3-15-28-25(31)12-8-20/h5-12,17-18,27,30H,2-4,13-16H2,1H3,(H,28,31)(H,29,32)/p-1/b11-7+,12-8+ C26H30N3O5 -1 Marvin 26.1 7 2026-09-22 +C10582 InChIKey FLRXCRYRYZPGPB-MKICQXMISA-M Marvin 26.1 7 2026-09-22 +C10583 SMILE Oc1nc2ccccc2c2cc3OCOc3cc12 C14H9NO3 0 Marvin 26.1 7 2026-09-22 +C10583 InChI InChI=1S/C14H9NO3/c16-14-10-6-13-12(17-7-18-13)5-9(10)8-3-1-2-4-11(8)15-14/h1-6H,7H2,(H,15,16) C14H9NO3 0 Marvin 26.1 7 2026-09-22 +C10583 InChIKey NVOXRHIABFKYOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10584 SMILE Oc1ccc(CC2COc3cc4c(cc3O2)c(O)nc2ccccc42)cc1 C22H17NO4 0 Marvin 26.1 7 2026-09-22 +C10584 InChI InChI=1S/C22H17NO4/c24-14-7-5-13(6-8-14)9-15-12-26-20-10-17-16-3-1-2-4-19(16)23-22(25)18(17)11-21(20)27-15/h1-8,10-11,15,24H,9,12H2,(H,23,25) C22H17NO4 0 Marvin 26.1 7 2026-09-22 +C10584 InChIKey XFYYJHYSDXQMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10585 SMILE COc1cc2[C@@H]3C[C@@H](OC(=O)\C=C/c4ccc(O)c(c4)-c2cc1OC)[C@H]1CCCC[NH+]1C3 C26H30NO5 1 Marvin 26.1 7 2026-09-22 +C10585 InChI InChI=1S/C26H29NO5/c1-30-24-13-18-17-12-23(21-5-3-4-10-27(21)15-17)32-26(29)9-7-16-6-8-22(28)20(11-16)19(18)14-25(24)31-2/h6-9,11,13-14,17,21,23,28H,3-5,10,12,15H2,1-2H3/p+1/b9-7-/t17-,21-,23-/m1/s1 C26H30NO5 1 Marvin 26.1 7 2026-09-22 +C10585 InChIKey UBSAECZDGDZVCX-CZRXUGQMSA-O Marvin 26.1 7 2026-09-22 +C10586 SMILE COc1ccc2c3C[NH+]4CCCC[C@@H]4Cc3c3cc(OC)c(OC)cc3c2c1 C24H28NO3 1 Marvin 26.1 7 2026-09-22 +C10586 InChI InChI=1S/C24H27NO3/c1-26-16-7-8-17-19(11-16)21-13-24(28-3)23(27-2)12-20(21)18-10-15-6-4-5-9-25(15)14-22(17)18/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/p+1/t15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-22 +C10586 InChIKey RSHYSOGXGSUUIJ-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +C10587 SMILE CN1C[C@H]([C@H]([C@H](O)c2ccccc2)C1=O)c1cn(C)c[nH+]1 C16H20N3O2 1 Marvin 26.1 7 2026-09-22 +C10587 InChI InChI=1S/C16H19N3O2/c1-18-9-13(17-10-18)12-8-19(2)16(21)14(12)15(20)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,20H,8H2,1-2H3/p+1/t12-,14+,15+/m0/s1 C16H20N3O2 1 Marvin 26.1 7 2026-09-22 +C10587 InChIKey UJMVRXMFOYOOMI-NWANDNLSSA-O Marvin 26.1 7 2026-09-22 +C10588 SMILE CNc1c(OC)cccc1C(=O)OC C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C10588 InChI InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C10588 InChIKey ZRWJIZYZTLTXJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10589 SMILE COc1cc2Oc3ccc(CCC(=O)O[C@H]4C[C@@H]5CCCC[NH+]5[C@@H](C4)c2cc1OC)cc3 C26H32NO5 1 Marvin 26.1 7 2026-09-22 +C10589 InChI InChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/p+1/t18-,20-,22-/m0/s1 C26H32NO5 1 Marvin 26.1 7 2026-09-22 +C10589 InChIKey PXXNTAGJWPJAGM-VCOUNFBDSA-O Marvin 26.1 7 2026-09-22 +C10590 SMILE C1C[C@@H]2N3CCc4c([nH]c5ccccc45)[C@@H]3CC[NH+]2C1 C17H22N3 1 Marvin 26.1 7 2026-09-22 +C10590 InChI InChI=1S/C17H21N3/c1-2-5-14-12(4-1)13-7-11-20-15(17(13)18-14)8-10-19-9-3-6-16(19)20/h1-2,4-5,15-16,18H,3,6-11H2/p+1/t15-,16-/m0/s1 C17H22N3 1 Marvin 26.1 7 2026-09-22 +C10590 InChIKey MQDDWIVNNZPOCB-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +C10591 SMILE Cc1cccc2O[C@@H]3CC[NH+]4CCC[C@@H]4[C@H]3C(=O)c12 C16H20NO2 1 Marvin 26.1 7 2026-09-22 +C10591 InChI InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/p+1/t11-,13-,15-/m1/s1 C16H20NO2 1 Marvin 26.1 7 2026-09-22 +C10591 InChIKey DXTYYNIKCKARPP-UXIGCNINSA-O Marvin 26.1 7 2026-09-22 +C10592 SMILE CCCC(=O)[C@@H]1[C@H]2CCC[NH+]2CC[C@@H]1O C12H22NO2 1 Marvin 26.1 7 2026-09-22 +C10592 InChI InChI=1S/C12H21NO2/c1-2-4-10(14)12-9-5-3-7-13(9)8-6-11(12)15/h9,11-12,15H,2-8H2,1H3/p+1/t9-,11+,12+/m1/s1 C12H22NO2 1 Marvin 26.1 7 2026-09-22 +C10592 InChIKey JWTAWEGUCCQPAM-USWWRNFRSA-O Marvin 26.1 7 2026-09-22 +C10593 SMILE CS[C@]12C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C(=O)[C@]1(C[C@@H]3[C@H]([C@H](O)C=CC3=O)N1C2=O)SC C20H22N2O6S2 0 Marvin 26.1 7 2026-09-22 +C10593 InChI InChI=1S/C20H22N2O6S2/c1-29-19-7-9-11(23)3-5-13(25)15(9)21(19)18(28)20(30-2)8-10-12(24)4-6-14(26)16(10)22(20)17(19)27/h3-6,9-10,13-16,25-26H,7-8H2,1-2H3/t9-,10-,13+,14+,15+,16+,19-,20-/m0/s1 C20H22N2O6S2 0 Marvin 26.1 7 2026-09-22 +C10593 InChIKey FWPMSYUTOOUASJ-GFIYPFTLSA-N Marvin 26.1 7 2026-09-22 +C10594 SMILE C[NH+]1CCCC1c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-22 +C10594 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)10-15(23)19-16(24)11-17(25-20(18)19)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22-23H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-22 +C10594 InChIKey YTRPTVLTUWVLKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10595 SMILE CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-22 +C10595 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-22 +C10595 InChIKey FIVPIPIDMRVLAY-RBJBARPLSA-N Marvin 26.1 7 2026-09-22 +C10596 SMILE Oc1ccc(cc1)-c1cnc(o1)-c1cccnc1 C14H10N2O2 0 Marvin 26.1 7 2026-09-22 +C10596 InChI InChI=1S/C14H10N2O2/c17-12-5-3-10(4-6-12)13-9-16-14(18-13)11-2-1-7-15-8-11/h1-9,17H C14H10N2O2 0 Marvin 26.1 7 2026-09-22 +C10596 InChIKey FUXBKWOAAPDDGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10597 SMILE COC(=O)CC(O)(CCC(C)(C)O)C(=O)O[C@H]1[C@H]2c3cc4OCOc4cc3CC[NH+]3CCC[C@@]23C=C1OC C28H38NO9 1 Marvin 26.1 7 2026-09-22 +C10597 InChI InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/p+1/t23-,24-,27+,28-/m1/s1 C28H38NO9 1 Marvin 26.1 7 2026-09-22 +C10597 InChIKey HAVJATCHLFRDHY-KSZYUSJVSA-O Marvin 26.1 7 2026-09-22 +C10598 SMILE C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](\C=C\[C@@H]3CCC[C@@H](C)[NH+]3C)[C@@H]12 C22H36NO2 1 Marvin 26.1 7 2026-09-22 +C10598 InChI InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/p+1/b12-11+/t14-,15+,16-,17+,18+,19-,20+,21-/m1/s1 C22H36NO2 1 Marvin 26.1 7 2026-09-22 +C10598 InChIKey FMPNFDSPHNUFOS-YKCJDCANSA-O Marvin 26.1 7 2026-09-22 +C10599 SMILE C[NH+]1CCCN(CCCCN2CCC[NH+](C)[C@@H](CC2=O)c2ccccc2)C(=O)C[C@H]1c1ccccc1 C30H44N4O2 2 Marvin 26.1 7 2026-09-22 +C10599 InChI InChI=1S/C30H42N4O2/c1-31-17-11-21-33(29(35)23-27(31)25-13-5-3-6-14-25)19-9-10-20-34-22-12-18-32(2)28(24-30(34)36)26-15-7-4-8-16-26/h3-8,13-16,27-28H,9-12,17-24H2,1-2H3/p+2/t27-,28-/m0/s1 C30H44N4O2 2 Marvin 26.1 7 2026-09-22 +C10599 InChIKey LNCIXDIFZNXBDP-NSOVKSMOSA-P Marvin 26.1 7 2026-09-22 +C10600 SMILE [NH3+]C(C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C10600 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C10600 InChIKey IRJCBFDCFXCWGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10601 SMILE C[NH+]1CCCC1c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H18NO4 -1 Marvin 26.1 7 2026-09-22 +C10601 InChI InChI=1S/C20H19NO4/c1-21-9-5-8-13(21)18-14(22)11-17-19(20(18)24)15(23)10-16(25-17)12-6-3-2-4-7-12/h2-4,6-7,10-11,13,22,24H,5,8-9H2,1H3/p-1 C20H18NO4 -1 Marvin 26.1 7 2026-09-22 +C10601 InChIKey OTHGANFGYSWHJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10602 SMILE CC1CC(N=C1[O-])c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccc(O)cc1 C20H15NO7 -2 Marvin 26.1 7 2026-09-22 +C10602 InChI InChI=1S/C20H17NO7/c1-8-6-11(21-20(8)27)14-12(23)7-13(24)15-16(25)17(26)18(28-19(14)15)9-2-4-10(22)5-3-9/h2-5,7-8,11,22-24,26H,6H2,1H3,(H,21,27)/p-2 C20H15NO7 -2 Marvin 26.1 7 2026-09-22 +C10602 InChIKey YDCRQLJCXBNURP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10603 SMILE O\C1=N\CCCC[NH2+]CCCN=C([O-])\C=C\c2ccc3O[C@@H]4CC(=O)CC[C@]4(C=C1)c3c2 C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +C10603 InChI InChI=1S/C25H31N3O4/c29-19-8-10-25-11-9-24(31)27-14-2-1-12-26-13-3-15-28-23(30)7-5-18-4-6-21(20(25)16-18)32-22(25)17-19/h4-7,9,11,16,22,26H,1-3,8,10,12-15,17H2,(H,27,31)(H,28,30)/b7-5+,11-9?/t22-,25+/m1/s1 C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +C10603 InChIKey YIWJEBPTHXRHQF-HXPPUETNSA-N Marvin 26.1 7 2026-09-22 +C10604 SMILE COc1ccc2CC[C@@H](C[C@H]3CCC[C@@H]4C[C@H](CCc5ccc(O)c(c5)-c1c2)OC[NH+]34)OC(C)=O C29H38NO5 1 Marvin 26.1 7 2026-09-22 +C10604 InChI InChI=1S/C29H37NO5/c1-19(31)35-25-11-7-21-9-13-29(33-2)27(15-21)26-14-20(8-12-28(26)32)6-10-24-16-22-4-3-5-23(17-25)30(22)18-34-24/h8-9,12-15,22-25,32H,3-7,10-11,16-18H2,1-2H3/p+1/t22-,23-,24+,25+/m1/s1 C29H38NO5 1 Marvin 26.1 7 2026-09-22 +C10604 InChIKey YODZWLPSGSZPHZ-NGSHPTGOSA-O Marvin 26.1 7 2026-09-22 +C10605 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)cc1 C14H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C10605 InChI InChI=1S/C14H16N2O3/c17-10-5-3-9(4-6-10)8-11-14(19)16-7-1-2-12(16)13(18)15-11/h3-6,11-12,17H,1-2,7-8H2,(H,15,18)/p-1/t11-,12-/m0/s1 C14H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C10605 InChIKey LSGOTAXPWMCUCK-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +C10606 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-22 +C10606 InChI InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/p-1/b12-10+,18-11+/t19-,20+,25+,26-,27+,30+,33+,34+/m1/s1 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-22 +C10606 InChIKey WKPWGQKGSOKKOO-RSFHAFMBSA-M Marvin 26.1 7 2026-09-22 +C10607 SMILE COC1=C(C[C@@](O)(CO)CC1=O)NC(CO)CO C11H19NO6 0 Marvin 26.1 7 2026-09-22 +C10607 InChI InChI=1S/C11H19NO6/c1-18-10-8(12-7(4-13)5-14)2-11(17,6-15)3-9(10)16/h7,12-15,17H,2-6H2,1H3/t11-/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-22 +C10607 InChIKey VVTDHOIRNPCGTH-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +C10608 SMILE CC[C@H](O)[C@@H]1CC=C[C@@H]2CC(O)=NCCCC[NH2+]CCCN12 C17H32N3O2 1 Marvin 26.1 7 2026-09-22 +C10608 InChI InChI=1S/C17H31N3O2/c1-2-16(21)15-8-5-7-14-13-17(22)19-11-4-3-9-18-10-6-12-20(14)15/h5,7,14-16,18,21H,2-4,6,8-13H2,1H3,(H,19,22)/p+1/t14-,15+,16+/m1/s1 C17H32N3O2 1 Marvin 26.1 7 2026-09-22 +C10608 InChIKey YBZUGUWOQLUNKD-PMPSAXMXSA-O Marvin 26.1 7 2026-09-22 +C10609 SMILE COc1c(O)c2C(=O)C=C(Oc2c(C2CCC[NH+]2C)c1[O-])c1ccc(O)cc1 C21H21NO6 0 Marvin 26.1 7 2026-09-22 +C10609 InChI InChI=1S/C21H21NO6/c1-22-9-3-4-13(22)16-18(25)21(27-2)19(26)17-14(24)10-15(28-20(16)17)11-5-7-12(23)8-6-11/h5-8,10,13,23,25-26H,3-4,9H2,1-2H3 C21H21NO6 0 Marvin 26.1 7 2026-09-22 +C10609 InChIKey MHPSUMPGWBYSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10610 SMILE Cn1cncc1C[C@H]1COC(=O)[C@H]1[C@@H](O)c1ccccc1 C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C10610 InChI InChI=1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1 C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C10610 InChIKey DZOVBAVEJYPSLL-CFVMTHIKSA-N Marvin 26.1 7 2026-09-22 +C10611 SMILE CCCCCCCCCC1CC([O-])=NCCC[NH2+]CCCC[NH2+]CCC[NH2+]1 C22H48N4O 2 Marvin 26.1 7 2026-09-22 +C10611 InChI InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)/p+2 C22H48N4O 2 Marvin 26.1 7 2026-09-22 +C10611 InChIKey QEGMJRQKNQFEEZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C10612 SMILE [O-]C1=NCCC2N(CCCC[NH2+]C(C1)c1ccccc1)C(=O)C=Cc1ccccc21 C25H29N3O2 0 Marvin 26.1 7 2026-09-22 +C10612 InChI InChI=1S/C25H29N3O2/c29-24-18-22(20-9-2-1-3-10-20)26-15-6-7-17-28-23(14-16-27-24)21-11-5-4-8-19(21)12-13-25(28)30/h1-5,8-13,22-23,26H,6-7,14-18H2,(H,27,29) C25H29N3O2 0 Marvin 26.1 7 2026-09-22 +C10612 InChIKey DKCWAFAXQGAJSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10613 SMILE COc1c2CN(CCO)C(=O)c2cc(OCC=C(C)C)c1C C17H23NO4 0 Marvin 26.1 7 2026-09-22 +C10613 InChI InChI=1S/C17H23NO4/c1-11(2)5-8-22-15-9-13-14(16(21-4)12(15)3)10-18(6-7-19)17(13)20/h5,9,19H,6-8,10H2,1-4H3 C17H23NO4 0 Marvin 26.1 7 2026-09-22 +C10613 InChIKey RKLUTDADUQVUMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10614 SMILE O=C1O[C@@]23C[C@@H](C=CC2=C1)[NH+]1CCCC[C@H]31 C13H16NO2 1 Marvin 26.1 7 2026-09-22 +C10614 InChI InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/p+1/t10-,11-,13+/m1/s1 C13H16NO2 1 Marvin 26.1 7 2026-09-22 +C10614 InChIKey SWZMSZQQJRKFBP-WZRBSPASSA-O Marvin 26.1 7 2026-09-22 +C10615 SMILE C[NH+]1CCCC11OC(=O)c2ccccc12 C12H14NO2 1 Marvin 26.1 7 2026-09-22 +C10615 InChI InChI=1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/p+1 C12H14NO2 1 Marvin 26.1 7 2026-09-22 +C10615 InChIKey YWAAZZCPWLHJAN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10616 SMILE C[C@@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc2OCOc2c1)c1ccc2OCOc2c1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C10616 InChI InChI=1S/C20H20O5/c1-11-12(2)20(14-4-6-16-18(8-14)24-10-22-16)25-19(11)13-3-5-15-17(7-13)23-9-21-15/h3-8,11-12,19-20H,9-10H2,1-2H3/t11-,12-,19-,20-/m1/s1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C10616 InChIKey QFUXQRHAJWXPGP-IIBDXVJDSA-N Marvin 26.1 7 2026-09-22 +C10617 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)S[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S 0 Marvin 26.1 7 2026-09-22 +C10617 InChI InChI=1S/C20H26N2O8S/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S 0 Marvin 26.1 7 2026-09-22 +C10617 InChIKey ITMLCHOGYDYPNT-OQIMMBKLSA-N Marvin 26.1 7 2026-09-22 +C10618 SMILE COc1c2N(C)[C@@H]3N4C(=O)[C@@]5(C)SS[C@]4([C@H](O)[C@]3(O)c2cc(Cl)c1OC)C(=O)N5C C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-22 +C10618 InChI InChI=1S/C18H20ClN3O6S2/c1-16-14(24)22-13-17(26,12(23)18(22,30-29-16)15(25)21(16)3)7-6-8(19)10(27-4)11(28-5)9(7)20(13)2/h6,12-13,23,26H,1-5H3/t12-,13-,16-,17-,18-/m1/s1 C18H20ClN3O6S2 0 Marvin 26.1 7 2026-09-22 +C10618 InChIKey QTONANGUNATZOU-ICTVWZTPSA-N Marvin 26.1 7 2026-09-22 +C10619 SMILE C[NH+](C)[C@H]([C@@H](O)C(=O)O[C@H]1C[C@H](O)[C@]2(C)C\C1=C/[C@H](OC(C)=O)[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](O)C2=O)C1(C)C)c1ccccc1 C35H48NO10 1 Marvin 26.1 7 2026-09-22 +C10619 InChI InChI=1S/C35H47NO10/c1-18-24(44-19(2)37)15-23-26(45-20(3)38)14-22-17-35(6,32(42)30(40)28(18)34(23,4)5)27(39)16-25(22)46-33(43)31(41)29(36(7)8)21-12-10-9-11-13-21/h9-14,23-27,29-31,39-41H,15-17H2,1-8H3/p+1/b22-14+/t23-,24-,25-,26-,27-,29-,30+,31+,35-/m0/s1 C35H48NO10 1 Marvin 26.1 7 2026-09-22 +C10619 InChIKey KOTXAHKUCAQPQA-MCBQMXOVSA-O Marvin 26.1 7 2026-09-22 +C10620 SMILE COc1ccc2c3C[NH+]4CCC[C@H]4Cc3c3cc(OC)c(OC)cc3c2c1OC C24H28NO4 1 Marvin 26.1 7 2026-09-22 +C10620 InChI InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/p+1/t14-/m0/s1 C24H28NO4 1 Marvin 26.1 7 2026-09-22 +C10620 InChIKey YFEPHJVWLFGWKH-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C10621 SMILE COc1cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c2c(OC)c1OC C23H28O6 0 Marvin 26.1 7 2026-09-22 +C10621 InChI InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 C23H28O6 0 Marvin 26.1 7 2026-09-22 +C10621 InChIKey RTZKSTLPRTWFEV-QWHCGFSZSA-N Marvin 26.1 7 2026-09-22 +C10622 SMILE COc1cc(cc(OC)c1OC)[C@H]1O[C@@H]([C@@H](C)[C@@H]1C)c1cc(OC)c(OC)c(OC)c1 C24H32O7 0 Marvin 26.1 7 2026-09-22 +C10622 InChI InChI=1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1 C24H32O7 0 Marvin 26.1 7 2026-09-22 +C10622 InChIKey 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FOJCJLSJZFQCID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10626 SMILE COc1c2CN=C(O)c2cc(OCC=C(C)C)c1C C15H19NO3 0 Marvin 26.1 7 2026-09-22 +C10626 InChI InChI=1S/C15H19NO3/c1-9(2)5-6-19-13-7-11-12(8-16-15(11)17)14(18-4)10(13)3/h5,7H,6,8H2,1-4H3,(H,16,17) C15H19NO3 0 Marvin 26.1 7 2026-09-22 +C10626 InChIKey DSOITGJEUKHAJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10627 SMILE O=C1OC[C@H](Cc2ccc3OCOc3c2)[C@H]1Cc1ccc2OCOc2c1 C20H18O6 0 Marvin 26.1 7 2026-09-22 +C10627 InChI InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m0/s1 C20H18O6 0 Marvin 26.1 7 2026-09-22 +C10627 InChIKey DDWGQGZPYDSYEL-LSDHHAIUSA-N Marvin 26.1 7 2026-09-22 +C10628 SMILE Oc1ccc(\C=C/[C@H](C=C)c2ccc(O)cc2)cc1 C17H16O2 0 Marvin 26.1 7 2026-09-22 +C10628 InChI InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3-/t14-/m0/s1 C17H16O2 0 Marvin 26.1 7 2026-09-22 +C10628 InChIKey VEAUNWQYYMXIRB-XSHSDMCLSA-N Marvin 26.1 7 2026-09-22 +C10629 SMILE COc1cc2nc3occc3c(OC)c2c2C=CC(C)(C)Oc12 C18H17NO4 0 Marvin 26.1 7 2026-09-22 +C10629 InChI InChI=1S/C18H17NO4/c1-18(2)7-5-10-14-12(9-13(20-3)15(10)23-18)19-17-11(6-8-22-17)16(14)21-4/h5-9H,1-4H3 C18H17NO4 0 Marvin 26.1 7 2026-09-22 +C10629 InChIKey MUJFBNIGLPDCAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10630 SMILE Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O C18H18O2 0 Marvin 26.1 7 2026-09-22 +C10630 InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O2 0 Marvin 26.1 7 2026-09-22 +C10630 InChIKey FVYXIJYOAGAUQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10631 SMILE COc1cc(OC)c2c(OC)c3ccoc3nc2c1OC C15H15NO5 0 Marvin 26.1 7 2026-09-22 +C10631 InChI InChI=1S/C15H15NO5/c1-17-9-7-10(18-2)14(20-4)12-11(9)13(19-3)8-5-6-21-15(8)16-12/h5-7H,1-4H3 C15H15NO5 0 Marvin 26.1 7 2026-09-22 +C10631 InChIKey XTCGYRFLVLFRGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10632 SMILE 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26.1 7 2026-09-22 +C10688 SMILE Oc1nc(Cc2ccccc2)nc2ccccc12 C15H12N2O 0 Marvin 26.1 7 2026-09-22 +C10688 InChI InChI=1S/C15H12N2O/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18) C15H12N2O 0 Marvin 26.1 7 2026-09-22 +C10688 InChIKey ZDUVLDCZFKNYHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10689 SMILE CN1C(=CC(=O)c2ccccc12)c1ccc2OCOc2c1 C17H13NO3 0 Marvin 26.1 7 2026-09-22 +C10689 InChI InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 C17H13NO3 0 Marvin 26.1 7 2026-09-22 +C10689 InChIKey COBBNRKBTCBWQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10690 SMILE CO[C@@H]1C[C@](CC=C)([C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)C(=O)C=C1 C22H30O6 0 Marvin 26.1 7 2026-09-22 +C10690 InChI InChI=1S/C22H30O6/c1-7-10-22(13-16(25-3)8-9-19(22)23)14(2)20(24)15-11-17(26-4)21(28-6)18(12-15)27-5/h7-9,11-12,14,16,20,24H,1,10,13H2,2-6H3/t14-,16+,20-,22-/m1/s1 C22H30O6 0 Marvin 26.1 7 2026-09-22 +C10690 InChIKey JCRROBQLLRCCAV-SQKDIAQBSA-N 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InChI=1S/C13H9NO4/c1-15-12-7-2-3-16-13(7)14-9-5-11-10(4-8(9)12)17-6-18-11/h2-5H,6H2,1H3 C13H9NO4 0 Marvin 26.1 7 2026-09-22 +C10714 InChIKey VPNYHHBCMOYPCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10715 SMILE COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1 C20H28O12 0 Marvin 26.1 7 2026-09-22 +C10715 InChI InChI=1S/C20H28O12/c1-8(21)10-4-3-9(28-2)5-12(10)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)11(22)6-29-19/h3-5,11,13-20,22-27H,6-7H2,1-2H3/t11-,13+,14-,15+,16-,17+,18+,19-,20+/m0/s1 C20H28O12 0 Marvin 26.1 7 2026-09-22 +C10715 InChIKey IDZZECHGWAZTIB-NYBIBFQCSA-N Marvin 26.1 7 2026-09-22 +C10716 SMILE COc1cc(OC)c2nc3occc3c(OC)c2c1 C14H13NO4 0 Marvin 26.1 7 2026-09-22 +C10716 InChI InChI=1S/C14H13NO4/c1-16-8-6-10-12(11(7-8)17-2)15-14-9(4-5-19-14)13(10)18-3/h4-7H,1-3H3 C14H13NO4 0 Marvin 26.1 7 2026-09-22 +C10716 InChIKey SHAVHFJCSQWTFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10717 SMILE COc1ccc(C(C)=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 C15H20O8 0 Marvin 26.1 7 2026-09-22 +C10717 InChI InChI=1S/C15H20O8/c1-7(17)9-4-3-8(21-2)5-10(9)22-15-14(20)13(19)12(18)11(6-16)23-15/h3-5,11-16,18-20H,6H2,1-2H3/t11-,12-,13+,14-,15-/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-22 +C10717 InChIKey AVIUTYMRHHBXPB-UXXRCYHCSA-N Marvin 26.1 7 2026-09-22 +C10718 SMILE CC(C)(O)C(O)COc1c2ccoc2nc2cc3OCOc3cc12 C17H17NO6 0 Marvin 26.1 7 2026-09-22 +C10718 InChI InChI=1S/C17H17NO6/c1-17(2,20)14(19)7-22-15-9-3-4-21-16(9)18-11-6-13-12(5-10(11)15)23-8-24-13/h3-6,14,19-20H,7-8H2,1-2H3 C17H17NO6 0 Marvin 26.1 7 2026-09-22 +C10718 InChIKey WRQKGGQCQJIVGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10719 SMILE CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C10719 InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C10719 InChIKey HCZKYJDFEPMADG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10720 SMILE CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C14H18O7 0 Marvin 26.1 7 2026-09-22 +C10720 InChI InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O7 0 Marvin 26.1 7 2026-09-22 +C10720 InChIKey GOZCEKPKECLKNO-RKQHYHRCSA-N Marvin 26.1 7 2026-09-22 +C10721 SMILE CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3C=CC(C)(C)Oc3c(C(=O)\C=C\c3ccccc3)c2[O-])c1O C30H26O8 -2 Marvin 26.1 7 2026-09-22 +C10721 InChI InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/p-2/b11-10+ C30H26O8 -2 Marvin 26.1 7 2026-09-22 +C10721 InChIKey DEZFNHCVIZBHBI-ZHACJKMWSA-L Marvin 26.1 7 2026-09-22 +C10722 SMILE COc1c(OC)c(OC)c2C(=O)c3ccccc3N(C)c2c1OC C18H19NO5 0 Marvin 26.1 7 2026-09-22 +C10722 InChI InChI=1S/C18H19NO5/c1-19-11-9-7-6-8-10(11)14(20)12-13(19)16(22-3)18(24-5)17(23-4)15(12)21-2/h6-9H,1-5H3 C18H19NO5 0 Marvin 26.1 7 2026-09-22 +C10722 InChIKey URPVDDXMEZAEJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10723 SMILE CC(C)CC(=O)C1=C([O-])[C@@]2(O)C(=O)C[C@@H]3C(C)(C)[C@H](C[C@]23C1=O)C(C)=C C21H27O5 -1 Marvin 26.1 7 2026-09-22 +C10723 InChI InChI=1S/C21H28O5/c1-10(2)7-13(22)16-17(24)20-9-12(11(3)4)19(5,6)14(20)8-15(23)21(20,26)18(16)25/h10,12,14,25-26H,3,7-9H2,1-2,4-6H3/p-1/t12-,14-,20+,21+/m1/s1 C21H27O5 -1 Marvin 26.1 7 2026-09-22 +C10723 InChIKey FZQFCXBBPNGZEI-QZHPCCELSA-M Marvin 26.1 7 2026-09-22 +C10724 SMILE COc1c2OCOc2c2N(C)c3ccccc3C(=O)c2c1OC C17H15NO5 0 Marvin 26.1 7 2026-09-22 +C10724 InChI InChI=1S/C17H15NO5/c1-18-10-7-5-4-6-9(10)13(19)11-12(18)15-17(23-8-22-15)16(21-3)14(11)20-2/h4-7H,8H2,1-3H3 C17H15NO5 0 Marvin 26.1 7 2026-09-22 +C10724 InChIKey PEWWLIQAXYMMAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10725 SMILE COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O C20H22O7 0 Marvin 26.1 7 2026-09-22 +C10725 InChI InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1 C20H22O7 0 Marvin 26.1 7 2026-09-22 +C10725 InChIKey ZITBJWXLODLDRH-XOBRGWDASA-N Marvin 26.1 7 2026-09-22 +C10726 SMILE COc1cc(O)c(C(C)=O)c(OC)c1 C10H12O4 0 Marvin 26.1 7 2026-09-22 +C10726 InChI InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-22 +C10726 InChIKey FBUBVLUPUDBFME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10727 SMILE COC1=C(C)Nc2ccc3c(CCCC=C3c3ccccc3)c2C1=O C22H21NO2 0 Marvin 26.1 7 2026-09-22 +C10727 InChI InChI=1S/C22H21NO2/c1-14-22(25-2)21(24)20-18-11-7-6-10-16(15-8-4-3-5-9-15)17(18)12-13-19(20)23-14/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,23,24) C22H21NO2 0 Marvin 26.1 7 2026-09-22 +C10727 InChIKey DNBWHNVLJOVDJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10728 SMILE C[C@H]1Cc2ccc3OCOc3c2[C@H]([C@@H]1C)c1ccc2OCOc2c1 C20H20O4 0 Marvin 26.1 7 2026-09-22 +C10728 InChI InChI=1S/C20H20O4/c1-11-7-13-4-6-16-20(24-10-22-16)19(13)18(12(11)2)14-3-5-15-17(8-14)23-9-21-15/h3-6,8,11-12,18H,7,9-10H2,1-2H3/t11-,12+,18+/m0/s1 C20H20O4 0 Marvin 26.1 7 2026-09-22 +C10728 InChIKey HTUIKPYRGODLDO-VNBZBWLYSA-N Marvin 26.1 7 2026-09-22 +C10729 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(O)c3OCOc3cc12 C21H20O8 0 Marvin 26.1 7 2026-09-22 +C10729 InChI InChI=1S/C21H20O8/c1-25-13-4-9(5-14(26-2)19(13)23)16-11-6-15-20(29-8-28-15)18(22)12(11)3-10-7-27-21(24)17(10)16/h4-6,10,16-17,22-23H,3,7-8H2,1-2H3/t10-,16+,17-/m0/s1 C21H20O8 0 Marvin 26.1 7 2026-09-22 +C10729 InChIKey JGGWNGRBXJWAOC-HKJPBSJPSA-N Marvin 26.1 7 2026-09-22 +C10730 SMILE COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)Cc2c(OC)c3OCOc3cc12 C23H24O8 0 Marvin 26.1 7 2026-09-22 +C10730 InChI InChI=1S/C23H24O8/c1-25-15-6-11(7-16(26-2)21(15)28-4)18-13-8-17-22(31-10-30-17)20(27-3)14(13)5-12-9-29-23(24)19(12)18/h6-8,12,18-19H,5,9-10H2,1-4H3/t12-,18+,19-/m0/s1 C23H24O8 0 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26.1 7 2026-09-22 +C10734 SMILE COc1c2C[C@@H](Oc2[n+](C)c2c([O-])cccc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10734 InChI InChI=1S/C16H19NO4/c1-16(2,19)12-8-10-14(20-4)9-6-5-7-11(18)13(9)17(3)15(10)21-12/h5-7,12,19H,8H2,1-4H3/t12-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10734 InChIKey LLOFHMBKWRXUBL-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +C10735 SMILE COc1c2C[C@@H](Oc2[n+](C)c2ccc([O-])cc12)C(C)(C)O C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10735 InChI InChI=1S/C16H19NO4/c1-16(2,19)13-8-11-14(20-4)10-7-9(18)5-6-12(10)17(3)15(11)21-13/h5-7,13,19H,8H2,1-4H3/t13-/m1/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10735 InChIKey RUZDYQSFFIVRRP-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +C10736 SMILE COc1c2ccoc2nc2c(O)cccc12 C12H9NO3 0 Marvin 26.1 7 2026-09-22 +C10736 InChI InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3 C12H9NO3 0 Marvin 26.1 7 2026-09-22 +C10736 InChIKey VGVNNMLKTSWBAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10737 SMILE 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InChI=1S/C21H35N3/c1-3-9-22-14-21-13-17(18(22)7-1)12-16-6-5-11-24(20(16)21)15-23-10-4-2-8-19(21)23/h16-20H,1-15H2/p+2/t16-,17+,18+,19+,20+,21+/m0/s1 C21H37N3 2 Marvin 26.1 7 2026-09-22 +C10768 InChIKey GFDFZTFQPIBNSQ-WSBLSWJJSA-P Marvin 26.1 7 2026-09-22 +C10769 SMILE O=C1CCCC(=O)N1C[C@H]1CCC[NH+]2CCCC[C@H]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C10769 InChI InChI=1S/C15H24N2O2/c18-14-7-3-8-15(19)17(14)11-12-5-4-10-16-9-2-1-6-13(12)16/h12-13H,1-11H2/p+1/t12-,13-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C10769 InChIKey IFGFYNRAHYENJQ-CHWSQXEVSA-O Marvin 26.1 7 2026-09-22 +C10770 SMILE CCCCCC\C=C/CCCCCCCc1cc(O)cc(O)c1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C10770 InChI InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h7-8,16-18,22-23H,2-6,9-15H2,1H3/b8-7- C21H34O2 0 Marvin 26.1 7 2026-09-22 +C10770 InChIKey TUGAUFMQYWZJAB-FPLPWBNLSA-N Marvin 26.1 7 2026-09-22 +C10771 SMILE O=CN1CCCC[C@@H]1[C@@H]1CC[C@@H]2CCCC[NH+]2C1 C15H27N2O 1 Marvin 26.1 7 2026-09-22 +C10771 InChI InChI=1S/C15H26N2O/c18-12-17-10-4-2-6-15(17)13-7-8-14-5-1-3-9-16(14)11-13/h12-15H,1-11H2/p+1/t13-,14+,15-/m1/s1 C15H27N2O 1 Marvin 26.1 7 2026-09-22 +C10771 InChIKey LUGPGVVCVOWJLT-QLFBSQMISA-O Marvin 26.1 7 2026-09-22 +C10772 SMILE O=C1CCC[C@@H]2[C@@H]3C[C@@H](CN12)[C@@H]1CCCC[NH+]1C3 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C10772 InChI InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/p+1/t11-,12+,13+,14-/m1/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C10772 InChIKey JYIJIIVLEOETIQ-ZOBORPQBSA-O Marvin 26.1 7 2026-09-22 +C10773 SMILE OC[C@@H]1CCC[NH+]2CCCC[C@H]12 C10H20NO 1 Marvin 26.1 7 2026-09-22 +C10773 InChI InChI=1S/C10H19NO/c12-8-9-4-3-7-11-6-2-1-5-10(9)11/h9-10,12H,1-8H2/p+1/t9-,10+/m0/s1 C10H20NO 1 Marvin 26.1 7 2026-09-22 +C10773 InChIKey HDVAWXXJVMJBAR-VHSXEESVSA-O Marvin 26.1 7 2026-09-22 +C10774 SMILE O=C1CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C10774 InChI InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13+,15-/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C10774 InChIKey ZSBXGIUJOOQZMP-JLNYLFASSA-O Marvin 26.1 7 2026-09-22 +C10775 SMILE O=C1C[C@@H]2[C@@H]3C[C@@H](CN2C=C1)[C@@H]1CCCC[NH+]1C3 C15H23N2O 1 Marvin 26.1 7 2026-09-22 +C10775 InChI InChI=1S/C15H22N2O/c18-13-4-6-17-9-11-7-12(15(17)8-13)10-16-5-2-1-3-14(11)16/h4,6,11-12,14-15H,1-3,5,7-10H2/p+1/t11-,12+,14-,15+/m0/s1 C15H23N2O 1 Marvin 26.1 7 2026-09-22 +C10775 InChIKey HQSKZPOVBDNEGN-MYZSUADSSA-O Marvin 26.1 7 2026-09-22 +C10776 SMILE O[C@H]1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]1CCCC[NH+]1C3 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C10776 InChI InChI=1S/C15H24N2O2/c18-12-6-14-10-5-11(9-17(14)15(19)7-12)13-3-1-2-4-16(13)8-10/h10-14,18H,1-9H2/p+1/t10-,11+,12+,13+,14-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C10776 InChIKey GIQKWLHFWBBSSV-IKOXMDCHSA-O Marvin 26.1 7 2026-09-22 +C10777 SMILE 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InChI=1S/C20H35N3/c1-3-9-21-18(8-1)20-13-16(12-15-6-5-10-22-19(15)20)17-7-2-4-11-23(17)14-20/h15-19,21-22H,1-14H2/p+2/t15-,16+,17-,18+,19+,20+/m1/s1 C20H37N3 2 Marvin 26.1 7 2026-09-22 +C10779 InChIKey YUKCLPPRYNXRAF-XUFBONQXSA-P Marvin 26.1 7 2026-09-22 +C10780 SMILE O[C@H]1CCC[NH+]2C[C@@H]3C[C@H](C[NH+]4CCCC[C@@H]34)[C@@H]12 C15H28N2O 2 Marvin 26.1 7 2026-09-22 +C10780 InChI InChI=1S/C15H26N2O/c18-14-5-3-7-17-9-11-8-12(15(14)17)10-16-6-2-1-4-13(11)16/h11-15,18H,1-10H2/p+2/t11-,12+,13-,14-,15-/m0/s1 C15H28N2O 2 Marvin 26.1 7 2026-09-22 +C10780 InChIKey JMXNBIDTNISOTA-AICCOOGYSA-P Marvin 26.1 7 2026-09-22 +C10781 SMILE C=CCC[NH+]1C[C@@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10781 InChI InChI=1S/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/t12-,13-/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10781 InChIKey ZVTFRRVBMAUIQW-STQMWFEESA-O Marvin 26.1 7 2026-09-22 +C10782 SMILE O=C1C=CC=C2[C@H]3CCC[NH+]4CCC[C@@H](CN12)[C@@H]34 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10782 InChI InChI=1S/C15H20N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h1,6-7,11-12,15H,2-5,8-10H2/p+1/t11-,12+,15-/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10782 InChIKey MMCQRJPAMIHLQX-ZOWXZIJZSA-O Marvin 26.1 7 2026-09-22 +C10783 SMILE C1CC[NH+]2C[C@@H]3C[C@@H](C[NH+]4CCCC[C@H]34)[C@@H]2C1 C15H28N2 2 Marvin 26.1 7 2026-09-22 +C10783 InChI InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/p+2/t12-,13-,14-,15+/m0/s1 C15H28N2 2 Marvin 26.1 7 2026-09-22 +C10783 InChIKey SLRCCWJSBJZJBV-ZQDZILKHSA-P Marvin 26.1 7 2026-09-22 +C10784 SMILE CCCCCc1cc(O)c([C@@H]2C=C(C)CC[C@H]2C(C)=C)c(O)c1C([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +C10784 InChI InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/p-1/t16-,17+/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 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VUJISNFQYSHCGH-YNEHKIRRSA-O Marvin 26.1 7 2026-09-22 +C10791 SMILE C=CC[C@H]1[NH+]2C[C@H]3C[C@H](CN4C(=O)CC=C[C@]134)C2 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10791 InChI InChI=1S/C15H20N2O/c1-2-4-13-15-6-3-5-14(18)17(15)9-11-7-12(15)10-16(13)8-11/h2-3,6,11-13H,1,4-5,7-10H2/p+1/t11-,12+,13+,15+/m0/s1 C15H21N2O 1 Marvin 26.1 7 2026-09-22 +C10791 InChIKey DEDKBUWNGGQJMQ-KYEXWDHISA-O Marvin 26.1 7 2026-09-22 +C10792 SMILE OCc1cc(O)ccc1O C7H8O3 0 Marvin 26.1 7 2026-09-22 +C10792 InChI InChI=1S/C7H8O3/c8-4-5-3-6(9)1-2-7(5)10/h1-3,8-10H,4H2 C7H8O3 0 Marvin 26.1 7 2026-09-22 +C10792 InChIKey PUZSUVGRVHEUQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10793 SMILE CC(C)=CCC\C(C)=C\Cc1cc(O)ccc1O C16H22O2 0 Marvin 26.1 7 2026-09-22 +C10793 InChI InChI=1S/C16H22O2/c1-12(2)5-4-6-13(3)7-8-14-11-15(17)9-10-16(14)18/h5,7,9-11,17-18H,4,6,8H2,1-3H3/b13-7+ C16H22O2 0 Marvin 26.1 7 2026-09-22 +C10793 InChIKey ZSCRTFONTNMQBL-NTUHNPAUSA-N Marvin 26.1 7 2026-09-22 +C10794 SMILE CCCCCC\C=C/CCCCCCCc1cccc(O)c1C([O-])=O C22H33O3 -1 Marvin 26.1 7 2026-09-22 +C10794 InChI InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/p-1/b8-7- C22H33O3 -1 Marvin 26.1 7 2026-09-22 +C10794 InChIKey YXHVCZZLWZYHSA-FPLPWBNLSA-M Marvin 26.1 7 2026-09-22 +C10795 SMILE C[C@H]([NH3+])[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(CC[C@H]([NH+](C)C)C4(C)C)=CC3=CC[C@]12C C26H46N2 2 Marvin 26.1 7 2026-09-22 +C10795 InChI InChI=1S/C26H44N2/c1-17(27)20-13-15-26(5)22-10-9-21-18(16-19(22)12-14-25(20,26)4)8-11-23(28(6)7)24(21,2)3/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/p+2/t17-,20+,21+,22+,23-,25+,26-/m0/s1 C26H46N2 2 Marvin 26.1 7 2026-09-22 +C10795 InChIKey UVGUDMTZIJXYDY-XSWJKVCQSA-P Marvin 26.1 7 2026-09-22 +C10796 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-22 +C10796 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-22 +C10796 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-22 +C10797 SMILE C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(=C)[C@H](CC[C@@]44C[C@@]34CC[C@]12C)[NH2+]C C25H44N2O 2 Marvin 26.1 7 2026-09-22 +C10797 InChI InChI=1S/C25H42N2O/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)26-5)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)27-6/h16-21,26-28H,1,7-14H2,2-6H3/p+2/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1 C25H44N2O 2 Marvin 26.1 7 2026-09-22 +C10797 InChIKey BSNZFQANPMIOIU-WZBMPAQFSA-P Marvin 26.1 7 2026-09-22 +C10798 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C C27H42NO2 1 Marvin 26.1 7 2026-09-22 +C10798 InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/p+1/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +C10798 InChIKey QASFUMOKHFSJGL-LAFRSMQTSA-O Marvin 26.1 7 2026-09-22 +C10799 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)[C@H](C)[NH+](C)C C27H50N2 2 Marvin 26.1 7 2026-09-22 +C10799 InChI InChI=1S/C27H48N2/c1-18(29(7)8)19-11-13-25(5)21-10-9-20-23(2,3)22(28-6)12-14-26(20)17-27(21,26)16-15-24(19,25)4/h18-22,28H,9-17H2,1-8H3/p+2/t18-,19+,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2 2 Marvin 26.1 7 2026-09-22 +C10799 InChIKey PLKVWYPBRRRIQG-QGSMACLHSA-P Marvin 26.1 7 2026-09-22 +C10800 SMILE CCCCCCCCCCCCCc1cc(O)cc(O)c1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +C10800 InChI InChI=1S/C19H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-14-18(20)16-19(21)15-17/h14-16,20-21H,2-13H2,1H3 C19H32O2 0 Marvin 26.1 7 2026-09-22 +C10800 InChIKey UXOGOSLLGMYCNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10801 SMILE C[NH2+][C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C C27H50N2O 2 Marvin 26.1 7 2026-09-22 +C10801 InChI InChI=1S/C27H48N2O/c1-17(29(7)8)22-18(30)15-25(5)20-10-9-19-23(2,3)21(28-6)11-12-26(19)16-27(20,26)14-13-24(22,25)4/h17-22,28,30H,9-16H2,1-8H3/p+2/t17-,18+,19-,20-,21-,22-,24+,25-,26+,27-/m0/s1 C27H50N2O 2 Marvin 26.1 7 2026-09-22 +C10801 InChIKey IDOHCEDWHOEHNL-ZUDQDPCPSA-P Marvin 26.1 7 2026-09-22 +C10802 SMILE CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1 C23H38O2 0 Marvin 26.1 7 2026-09-22 +C10802 InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5- C23H38O2 0 Marvin 26.1 7 2026-09-22 +C10802 InChIKey KDUIMXINOLVPCT-WAYWQWQTSA-N Marvin 26.1 7 2026-09-22 +C10803 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C50H84NO20 1 Marvin 26.1 7 2026-09-22 +C10803 InChI InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3/p+1/t20-,21+,22-,23-,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,45-,46+,47-,48-,49-,50-/m0/s1 C50H84NO20 1 Marvin 26.1 7 2026-09-22 +C10803 InChIKey KWRYHKRVKRBBBU-RDQTZTQHSA-O Marvin 26.1 7 2026-09-22 +C10804 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C10804 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C10804 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10805 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc(O)c1C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H34O16 0 Marvin 26.1 7 2026-09-22 +C10805 InChI InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1 C27H34O16 0 Marvin 26.1 7 2026-09-22 +C10805 InChIKey WQQJTVODGXZMHF-WRXRYXBBSA-N Marvin 26.1 7 2026-09-22 +C10806 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C C21H36NO 1 Marvin 26.1 7 2026-09-22 +C10806 InChI InChI=1S/C21H35NO/c1-13(23)17-6-7-18-16-5-4-14-12-15(22)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12,22H2,1-3H3/p+1/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36NO 1 Marvin 26.1 7 2026-09-22 +C10806 InChIKey POWBIOMTXFDIOP-SYBPFIFISA-O Marvin 26.1 7 2026-09-22 +C10807 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](C[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C10807 InChI InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/p+1/t12-,13-,14-,15+,16-,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C10807 InChIKey RNPABQVCNAUEIY-LFIJUETPSA-O Marvin 26.1 7 2026-09-22 +C10808 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H44NO3 1 Marvin 26.1 7 2026-09-22 +C10808 InChI InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 C27H44NO3 1 Marvin 26.1 7 2026-09-22 +C10808 InChIKey IQDIERHFZVCNRZ-YUYPDVIUSA-O Marvin 26.1 7 2026-09-22 +C10809 SMILE CCCCCCCCCCCCCCCc1cc(O)cc(O)c1 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C10809 InChI InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h16-18,22-23H,2-15H2,1H3 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C10809 InChIKey KVVSCMOUFCNCGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10810 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H40NO 1 Marvin 26.1 7 2026-09-22 +C10810 InChI InChI=1S/C23H39NO/c1-15(24(4)5)19-8-9-20-18-7-6-16-14-17(25)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,15,17-21,25H,7-14H2,1-5H3/p+1/t15-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H40NO 1 Marvin 26.1 7 2026-09-22 +C10810 InChIKey UJGXCOFZMJCRLN-VBFLNORGSA-O Marvin 26.1 7 2026-09-22 +C10811 SMILE C[C@@H]1[C@@H]2[NH2+]C[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)C2=C1C C27H40NO3 1 Marvin 26.1 7 2026-09-22 +C10811 InChI InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/p+1/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 C27H40NO3 1 Marvin 26.1 7 2026-09-22 +C10811 InChIKey CLEXYFLHGFJONT-DNMILWOZSA-O Marvin 26.1 7 2026-09-22 +C10812 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-22 +C10812 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-22 +C10812 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10813 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C)[NH+](C)C C25H46N2 2 Marvin 26.1 7 2026-09-22 +C10813 InChI InChI=1S/C25H44N2/c1-17(26(4)5)21-10-11-22-20-9-8-18-16-19(27(6)7)12-14-24(18,2)23(20)13-15-25(21,22)3/h8,17,19-23H,9-16H2,1-7H3/p+2/t17-,19-,20-,21+,22-,23-,24-,25+/m0/s1 C25H46N2 2 Marvin 26.1 7 2026-09-22 +C10813 InChIKey YTNIUPZRMQLHNV-XSIUSZODSA-P Marvin 26.1 7 2026-09-22 +C10814 SMILE C[NH2+][C@H]1CC[C@]2(C)[C@H]3CC[C@@]45[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)OC5=O C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C10814 InChI InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/p+1/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1 C22H34NO2 1 Marvin 26.1 7 2026-09-22 +C10814 InChIKey RSFPISDAJMWREU-CDFICMNGSA-O Marvin 26.1 7 2026-09-22 +C10815 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)CC C41H64NO14 1 Marvin 26.1 7 2026-09-22 +C10815 InChI InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3/p+1/t19-,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO14 1 Marvin 26.1 7 2026-09-22 +C10815 InChIKey HYTGGNIMZXFORS-KSUKFXFZSA-O Marvin 26.1 7 2026-09-22 +C10816 SMILE CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](C[NH+]3C[C@@H](C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@@]34O[C@@]5(O)[C@@H]([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3[C@]12O)[C@]4(C)CC[C@@H]5OC(=O)C(C)(O)[C@@H](C)O C41H64NO15 1 Marvin 26.1 7 2026-09-22 +C10816 InChI InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/p+1/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37-,38+,39+,40-,41?/m0/s1 C41H64NO15 1 Marvin 26.1 7 2026-09-22 +C10816 InChIKey BFLXOMFFVWQPAZ-AIGRQPANSA-O Marvin 26.1 7 2026-09-22 +C10817 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H]([C@@H](O)[C@@H](O)[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO9 1 Marvin 26.1 7 2026-09-22 +C10817 InChI InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/p+1/t11-,12-,13-,14-,15-,16+,17+,18-,19+,20-,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO9 1 Marvin 26.1 7 2026-09-22 +C10817 InChIKey CKJAABZFXLMMCS-OILZKMOASA-O Marvin 26.1 7 2026-09-22 +C10818 SMILE C[C@@H]([C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([NH3+])CC[C@]4(C)[C@H]3CC[C@]12C)[C@H]1[NH2+]C[C@H](C)C[C@@H]1O C27H50N2O2 2 Marvin 26.1 7 2026-09-22 +C10818 InChI InChI=1S/C27H48N2O2/c1-15-11-23(31)25(29-14-15)16(2)24-22(30)13-21-19-6-5-17-12-18(28)7-9-26(17,3)20(19)8-10-27(21,24)4/h15-25,29-31H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24+,25-,26+,27+/m1/s1 C27H50N2O2 2 Marvin 26.1 7 2026-09-22 +C10818 InChIKey SSDNUGHQUZHHEE-YGUMODFPSA-P Marvin 26.1 7 2026-09-22 +C10819 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO15 1 Marvin 26.1 7 2026-09-22 +C10819 InChI InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/p+1/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-22 +C10819 InChIKey MBWUSSKCCUMJHO-ZGXDEBHDSA-O Marvin 26.1 7 2026-09-22 +C10820 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-22 +C10820 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-22 +C10820 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-22 +C10821 SMILE C[C@H]1C[NH2+][C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H]([NH3+])CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1 C27H48N2O2 2 Marvin 26.1 7 2026-09-22 +C10821 InChI InChI=1S/C27H46N2O2/c1-15-13-27(30)24(29-14-15)16(2)23-22(31-27)12-21-19-6-5-17-11-18(28)7-9-25(17,3)20(19)8-10-26(21,23)4/h15-24,29-30H,5-14,28H2,1-4H3/p+2/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+,27+/m1/s1 C27H48N2O2 2 Marvin 26.1 7 2026-09-22 +C10821 InChIKey ZPTJKUUQUDRHTL-QAQRTNARSA-P Marvin 26.1 7 2026-09-22 +C10822 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +C10822 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +C10822 InChIKey KWVISVAMQJWJSZ-VKROHFNGSA-O Marvin 26.1 7 2026-09-22 +C10823 SMILE OCc1ccccc1O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O C20H22O8 0 Marvin 26.1 7 2026-09-22 +C10823 InChI InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1 C20H22O8 0 Marvin 26.1 7 2026-09-22 +C10823 InChIKey HHSKNLJWHGXWPK-BFMVXSJESA-N Marvin 26.1 7 2026-09-22 +C10824 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C45H74NO16 1 Marvin 26.1 7 2026-09-22 +C10824 InChI InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/p+1/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74NO16 1 Marvin 26.1 7 2026-09-22 +C10824 InChIKey QCTMYNGDIBTNSK-XEAAVONHSA-O Marvin 26.1 7 2026-09-22 +C10825 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[NH+](C)C C23H42NO2 1 Marvin 26.1 7 2026-09-22 +C10825 InChI InChI=1S/C23H41NO2/c1-14(24(4)5)16-8-9-17-15-6-7-19-21(26)20(25)11-13-23(19,3)18(15)10-12-22(16,17)2/h14-21,25-26H,6-13H2,1-5H3/p+1/t14-,15-,16+,17-,18-,19-,20-,21-,22+,23+/m0/s1 C23H42NO2 1 Marvin 26.1 7 2026-09-22 +C10825 InChIKey QTNGLMWAVBOBLJ-RCFZRFIHSA-O Marvin 26.1 7 2026-09-22 +C10826 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +C10826 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +C10826 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-22 +C10827 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-22 +C10827 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-22 +C10827 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-22 +C10828 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@]3(O)C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)C[C@H](O)[C@]1(O)[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C10828 InChI InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/p+1/t14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27?/m0/s1 C27H44NO8 1 Marvin 26.1 7 2026-09-22 +C10828 InChIKey MZHXYVMEVBEFAL-OZCRHGAXSA-O Marvin 26.1 7 2026-09-22 +C10829 SMILE C[C@H]([C@@H]1[NH2+]C[C@@H](C)C[C@H]1O)c1ccc2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3Cc2c1C C27H40NO2 1 Marvin 26.1 7 2026-09-22 +C10829 InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/p+1/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1 C27H40NO2 1 Marvin 26.1 7 2026-09-22 +C10829 InChIKey MALFODICFSIXPO-KFKQDBFTSA-O Marvin 26.1 7 2026-09-22 +C10830 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H46NO3 1 Marvin 26.1 7 2026-09-22 +C10830 InChI InChI=1S/C27H45NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-25,29-31H,4-14H2,1-3H3/p+1/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1 C27H46NO3 1 Marvin 26.1 7 2026-09-22 +C10830 InChIKey IUKLSMSEHKDIIP-BZMYINFQSA-O Marvin 26.1 7 2026-09-22 +C10831 SMILE C[C@H]1CC[C@@H]2[NH+](C1)C[C@H]1[C@@H]3C[C@@]45O[C@@]6(O)[C@@H](CC[C@H]4[C@]3(O)[C@@H](O)[C@H](O)[C@@H]1[C@]2(C)O)[C@]5(C)CC[C@@H]6O C27H44NO7 1 Marvin 26.1 7 2026-09-22 +C10831 InChI InChI=1S/C27H43NO7/c1-13-4-7-18-24(3,32)20-14(12-28(18)11-13)15-10-25-17(26(15,33)22(31)21(20)30)6-5-16-23(25,2)9-8-19(29)27(16,34)35-25/h13-22,29-34H,4-12H2,1-3H3/p+1/t13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27?/m0/s1 C27H44NO7 1 Marvin 26.1 7 2026-09-22 +C10831 InChIKey NPNDUIMQBJIGQS-ULJCATPBSA-O Marvin 26.1 7 2026-09-22 +C10832 SMILE Oc1ccc2OCOc2c1 C7H6O3 0 Marvin 26.1 7 2026-09-22 +C10832 InChI InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2 C7H6O3 0 Marvin 26.1 7 2026-09-22 +C10832 InChIKey LUSZGTFNYDARNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10833 SMILE COc1cc(cc(OC)c1O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-22 +C10833 InChI InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +C10833 InChIKey JMSVCTWVEWCHDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10834 SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)C([O-])=O C14H15O10 -1 Marvin 26.1 7 2026-09-22 +C10834 InChI InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/p-1/t8-,9-,11-,14+/m1/s1 C14H15O10 -1 Marvin 26.1 7 2026-09-22 +C10834 InChIKey LDPLFHGGZNSKDS-FTBFGRRBSA-M Marvin 26.1 7 2026-09-22 +C10835 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C(=O)OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C20H22O9 0 Marvin 26.1 7 2026-09-22 +C10835 InChI InChI=1S/C20H22O9/c21-9-15-16(23)17(24)18(25)20(29-15)28-14-7-6-12(22)8-13(14)19(26)27-10-11-4-2-1-3-5-11/h1-8,15-18,20-25H,9-10H2/t15-,16-,17+,18-,20-/m1/s1 C20H22O9 0 Marvin 26.1 7 2026-09-22 +C10835 InChIKey QJWRHLSORLOREK-BFMVXSJESA-N Marvin 26.1 7 2026-09-22 +C10836 SMILE COc1cc2C(=O)Oc3c(OC)c([O-])cc4C(=O)Oc(c1OC)c2-c34 C17H11O8 -1 Marvin 26.1 7 2026-09-22 +C10836 InChI InChI=1S/C17H12O8/c1-21-9-5-7-11-10-6(16(19)25-15(11)13(9)23-3)4-8(18)12(22-2)14(10)24-17(7)20/h4-5,18H,1-3H3/p-1 C17H11O8 -1 Marvin 26.1 7 2026-09-22 +C10836 InChIKey LXEQIOGTMDLLEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10837 SMILE O[C@H]1[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2c(O)cc(cc2O)C([O-])=O)[C@@H]1O C13H14O13S -2 Marvin 26.1 7 2026-09-22 +C10837 InChI InChI=1S/C13H16O13S/c14-5-1-4(12(19)20)2-6(15)11(5)26-13-10(18)9(17)8(16)7(25-13)3-24-27(21,22)23/h1-2,7-10,13-18H,3H2,(H,19,20)(H,21,22,23)/p-2/t7-,8-,9+,10-,13+/m1/s1 C13H14O13S -2 Marvin 26.1 7 2026-09-22 +C10837 InChIKey PCNPDUJUHNLVNS-YANYRWCTSA-L Marvin 26.1 7 2026-09-22 +C10838 SMILE CC(C)=CCC\C(CO)=C\CC\C(C)=C\Cc1cc(O)ccc1O C21H30O3 0 Marvin 26.1 7 2026-09-22 +C10838 InChI InChI=1S/C21H30O3/c1-16(2)6-4-8-18(15-22)9-5-7-17(3)10-11-19-14-20(23)12-13-21(19)24/h6,9-10,12-14,22-24H,4-5,7-8,11,15H2,1-3H3/b17-10+,18-9- C21H30O3 0 Marvin 26.1 7 2026-09-22 +C10838 InChIKey SNVNUOWZKGGIRP-ASKQTUSVSA-N Marvin 26.1 7 2026-09-22 +C10839 SMILE CCC\C=C\C\C=C\CCCCCCCc1cccc(O)c1O C21H32O2 0 Marvin 26.1 7 2026-09-22 +C10839 InChI InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h4-5,7-8,15,17-18,22-23H,2-3,6,9-14,16H2,1H3/b5-4+,8-7+ C21H32O2 0 Marvin 26.1 7 2026-09-22 +C10839 InChIKey RMTXUPIIESNLPW-AOSYACOCSA-N Marvin 26.1 7 2026-09-22 +C10840 SMILE COc1c(C)c(OCC=C(C)C)cc(CO)c1CO C15H22O4 0 Marvin 26.1 7 2026-09-22 +C10840 InChI InChI=1S/C15H22O4/c1-10(2)5-6-19-14-7-12(8-16)13(9-17)15(18-4)11(14)3/h5,7,16-17H,6,8-9H2,1-4H3 C15H22O4 0 Marvin 26.1 7 2026-09-22 +C10840 InChIKey DUMQPTRUYCCSEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10841 SMILE CC(=O)C1=CCCC2CCC1[NH2+]2 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C10841 InChI InChI=1S/C10H15NO/c1-7(12)9-4-2-3-8-5-6-10(9)11-8/h4,8,10-11H,2-3,5-6H2,1H3/p+1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +C10841 InChIKey SGNXVBOIDPPRJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10842 SMILE C[NH+]1C2C[C@H](O)C1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +C10842 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12?,13-,14-,15?,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +C10842 InChIKey WTQYWNWRJNXDEG-ABSNHQIMSA-O Marvin 26.1 7 2026-09-22 +C10843 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)C(=C)c1ccccc1 C17H22NO2 1 Marvin 26.1 7 2026-09-22 +C10843 InChI InChI=1S/C17H21NO2/c1-12(13-6-4-3-5-7-13)17(19)20-16-10-14-8-9-15(11-16)18(14)2/h3-7,14-16H,1,8-11H2,2H3/p+1 C17H22NO2 1 Marvin 26.1 7 2026-09-22 +C10843 InChIKey WPUIZWXOSDVQJU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10844 SMILE CN1C2C[C@H](CC1[C@@H]1O[C@H]21)OC(=O)C(=C)c1ccccc1 C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C10844 InChI InChI=1S/C17H19NO3/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2/h3-7,12-16H,1,8-9H2,2H3/t12-,13?,14?,15-,16+ C17H19NO3 0 Marvin 26.1 7 2026-09-22 +C10844 InChIKey JJNVDCBKBUSUII-UJIFDXPISA-N Marvin 26.1 7 2026-09-22 +C10845 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H]1CC[C@](C(=O)OC2CC3CCC(C2)[NH+]3C)(c2ccccc2)c2ccccc12 C34H44N2O4 2 Marvin 26.1 7 2026-09-22 +C10845 InChI InChI=1S/C34H42N2O4/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2/h3-11,23-28,30H,12-21H2,1-2H3/p+2/t23?,24?,25?,26?,27?,28?,30-,34-/m0/s1 C34H44N2O4 2 Marvin 26.1 7 2026-09-22 +C10845 InChIKey GERIGMSHTUAXSI-KZYONXTKSA-P Marvin 26.1 7 2026-09-22 +C10846 SMILE C[NH+]1C2CCC1C1=C(C2)OC=C(C)C1=O C12H16NO2 1 Marvin 26.1 7 2026-09-22 +C10846 InChI InChI=1S/C12H15NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h6,8-9H,3-5H2,1-2H3/p+1 C12H16NO2 1 Marvin 26.1 7 2026-09-22 +C10846 InChIKey ODQUOOUDMCGJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10847 SMILE C[NH+]1C2CCC1[C@H]([C@H](C2)OC(=O)c1ccccc1)C([O-])=O C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10847 InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1 C16H19NO4 0 Marvin 26.1 7 2026-09-22 +C10847 InChIKey GVGYEFKIHJTNQZ-CLRIEMFWSA-N Marvin 26.1 7 2026-09-22 +C10848 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1ccccc1 C15H20NO2 1 Marvin 26.1 7 2026-09-22 +C10848 InChI InChI=1S/C15H19NO2/c1-16-12-7-8-13(16)10-14(9-12)18-15(17)11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1 C15H20NO2 1 Marvin 26.1 7 2026-09-22 +C10848 InChIKey XQJMXPAEFMWDOZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10849 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@@H]1CCSS1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-22 +C10849 InChI InChI=1S/C12H19NO2S2/c1-13-8-2-3-9(13)7-10(6-8)15-12(14)11-4-5-16-17-11/h8-11H,2-7H2,1H3/p+1/t8?,9?,10?,11-/m0/s1 C12H20NO2S2 1 Marvin 26.1 7 2026-09-22 +C10849 InChIKey BOJOZZSCQUTEBY-QUBJWBRDSA-O Marvin 26.1 7 2026-09-22 +C10850 SMILE O[C@@H]1CC2CCC(O)([NH2+]2)[C@@H]1O C7H14NO3 1 Marvin 26.1 7 2026-09-22 +C10850 InChI InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2/p+1/t4?,5-,6-,7?/m1/s1 C7H14NO3 1 Marvin 26.1 7 2026-09-22 +C10850 InChIKey XOCBOVUINUHZJA-RKXXOXFUSA-O Marvin 26.1 7 2026-09-22 +C10851 SMILE O[C@H]1C2CCC(O)([NH2+]2)[C@H](O)[C@@H]1O C7H14NO4 1 Marvin 26.1 7 2026-09-22 +C10851 InChI InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/p+1/t3?,4-,5+,6+,7?/m0/s1 C7H14NO4 1 Marvin 26.1 7 2026-09-22 +C10851 InChIKey FXFBVZOJVHCEDO-NMACYSKISA-O Marvin 26.1 7 2026-09-22 +C10852 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)\C=C\c1ccccc1)[NH+]2C C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C10852 InChI InChI=1S/C19H23NO4/c1-20-14-9-10-15(20)18(19(22)23-2)16(12-14)24-17(21)11-8-13-6-4-3-5-7-13/h3-8,11,14-16,18H,9-10,12H2,1-2H3/p+1/b11-8+/t14?,15?,16-,18+/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C10852 InChIKey MQIXMJWNEKUAOZ-OSINBPNZSA-O Marvin 26.1 7 2026-09-22 +C10853 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)c1cccc(O)c1 C15H20NO3 1 Marvin 26.1 7 2026-09-22 +C10853 InChI InChI=1S/C15H19NO3/c1-16-11-5-6-12(16)9-14(8-11)19-15(18)10-3-2-4-13(17)7-10/h2-4,7,11-12,14,17H,5-6,8-9H2,1H3/p+1 C15H20NO3 1 Marvin 26.1 7 2026-09-22 +C10853 InChIKey OJADCNKLFKWRHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10854 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH+]2C C17H24NO4 1 Marvin 26.1 7 2026-09-22 +C10854 InChI InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3/p+1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +C10854 InChIKey AEFPCFUCFQBXDQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10855 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)N2O C16H21NO5 0 Marvin 26.1 7 2026-09-22 +C10855 InChI InChI=1S/C16H21NO5/c1-20-14-6-3-10(7-15(14)21-2)16(18)22-13-8-11-4-5-12(9-13)17(11)19/h3,6-7,11-13,19H,4-5,8-9H2,1-2H3 C16H21NO5 0 Marvin 26.1 7 2026-09-22 +C10855 InChIKey QKXIPWXFQDIWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10856 SMILE COc1ccc(cc1OC)C(=O)OC1CC2CCC(C1)[NH2+]2 C16H22NO4 1 Marvin 26.1 7 2026-09-22 +C10856 InChI InChI=1S/C16H21NO4/c1-19-14-6-3-10(7-15(14)20-2)16(18)21-13-8-11-4-5-12(9-13)17-11/h3,6-7,11-13,17H,4-5,8-9H2,1-2H3/p+1 C16H22NO4 1 Marvin 26.1 7 2026-09-22 +C10856 InChIKey HDLNHIIKSUHARQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10857 SMILE C[NH+]1C2CCC1C1=C(C2)OC(C)=C(C)C1=O C13H18NO2 1 Marvin 26.1 7 2026-09-22 +C10857 InChI InChI=1S/C13H17NO2/c1-7-8(2)16-11-6-9-4-5-10(14(9)3)12(11)13(7)15/h9-10H,4-6H2,1-3H3/p+1 C13H18NO2 1 Marvin 26.1 7 2026-09-22 +C10857 InChIKey WBTZDCUVPGAROE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10858 SMILE C[NH+]1C2CCC1[C@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-22 +C10858 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8+/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-22 +C10858 InChIKey PHMBVCPLDPDESM-RLXKETGRSA-N Marvin 26.1 7 2026-09-22 +C10859 SMILE C[NH+]1C2CCC1[C@H](C(O)c1ccccc1)[C@@H](C2)OC(C)=O C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C10859 InChI InChI=1S/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/p+1/t13?,14?,15-,16+,17?/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C10859 InChIKey RNAIYSUVIULACI-ZPSGRKDYSA-O Marvin 26.1 7 2026-09-22 +C10860 SMILE C[NH+]1C2CCC1CC(C2)OC(=O)[C@H](O)Cc1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C10860 InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13?,14?,15?,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +C10860 InChIKey FNRXUEYLFZLOEZ-LGGPCSOHSA-O Marvin 26.1 7 2026-09-22 +C10861 SMILE C\C=C(/C)C(=O)O[C@@H]1CC2[C@@H](O)[C@@H](O)C(C1)[NH+]2C C13H22NO4 1 Marvin 26.1 7 2026-09-22 +C10861 InChI InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/p+1/b7-4+/t8-,9?,10?,11-,12+ C13H22NO4 1 Marvin 26.1 7 2026-09-22 +C10861 InChIKey YZFJTFVPCWEPND-UEGMUGDPSA-O Marvin 26.1 7 2026-09-22 +C10862 SMILE OC[C@@H](C(=O)OC1CC2CCC(C1)[NH2+]2)c1ccccc1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C10862 InChI InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/p+1/t12?,13?,14?,15-/m1/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C10862 InChIKey ATKYNAZQGVYHIB-MLGYPOCJSA-O Marvin 26.1 7 2026-09-22 +C10863 SMILE COc1cc(ccc1O)C(=O)OC1CC2CCC(C1)[NH+]2C C16H22NO4 1 Marvin 26.1 7 2026-09-22 +C10863 InChI InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3/p+1 C16H22NO4 1 Marvin 26.1 7 2026-09-22 +C10863 InChIKey OZKTVDIYALBSMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10864 SMILE C[NH+]1C2CCC1(O)CCC2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C10864 InChI InChI=1S/C8H15NO/c1-9-7-3-2-5-8(9,10)6-4-7/h7,10H,2-6H2,1H3/p+1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C10864 InChIKey BKWVNPXVPQOROM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10865 SMILE C[NH+]1C2CCCC1CC(=O)C2 C9H16NO 1 Marvin 26.1 7 2026-09-22 +C10865 InChI InChI=1S/C9H15NO/c1-10-7-3-2-4-8(10)6-9(11)5-7/h7-8H,2-6H2,1H3/p+1 C9H16NO 1 Marvin 26.1 7 2026-09-22 +C10865 InChIKey RHWSKVCZXBAWLZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10866 SMILE C[NH+]1C2CC3CC1[C@H](O)C2O3 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C10866 InChI InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/p+1/t4?,5?,6?,7-,8?/m0/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +C10866 InChIKey MEGPURSNXMUDAE-IKTQEEBSSA-O Marvin 26.1 7 2026-09-22 +C10867 SMILE C[NH+]1C2CCC1C1=C(C2)O[C@@H](CC1=O)c1ccccc1 C17H20NO2 1 Marvin 26.1 7 2026-09-22 +C10867 InChI InChI=1S/C17H19NO2/c1-18-12-7-8-13(18)17-14(19)10-15(20-16(17)9-12)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/p+1/t12?,13?,15-/m0/s1 C17H20NO2 1 Marvin 26.1 7 2026-09-22 +C10867 InChIKey SMCUGCCLJBVSAQ-PIMMBPRGSA-O Marvin 26.1 7 2026-09-22 +C10868 SMILE C\C=C(/C)C(=O)OC1CC2CCC(C1)[NH+]2C C13H22NO2 1 Marvin 26.1 7 2026-09-22 +C10868 InChI InChI=1S/C13H21NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h4,10-12H,5-8H2,1-3H3/p+1/b9-4+ C13H22NO2 1 Marvin 26.1 7 2026-09-22 +C10868 InChIKey UVHGSMZRSVGWDJ-RUDMXATFSA-O Marvin 26.1 7 2026-09-22 +C10869 SMILE CC(C)CC(=O)O[C@@H]1CC2C[C@@H](O)C(C1)[NH+]2C C13H24NO3 1 Marvin 26.1 7 2026-09-22 +C10869 InChI InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/p+1/t9?,10-,11?,12-/m1/s1 C13H24NO3 1 Marvin 26.1 7 2026-09-22 +C10869 InChIKey APLLVFVOTXZBFO-RUJICJSRSA-O Marvin 26.1 7 2026-09-22 +C10870 SMILE COc1cc2cc(COC(C)=O)c(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc4OCOc4c3)c2cc1OC C29H30O13 0 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COc1ccc(cc1OC)[C@H]1O[C@H]([C@@H](C)[C@@H]1C)c1ccc(OC)c(OC)c1 C22H28O5 0 Marvin 26.1 7 2026-09-22 +C10892 InChI InChI=1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21-,22+/m0/s1 C22H28O5 0 Marvin 26.1 7 2026-09-22 +C10892 InChIKey JLJAVUZBHSLLJL-GKHNXXNSSA-N Marvin 26.1 7 2026-09-22 +C10893 SMILE COc1c2OCOc2cc2C[C@H](C)[C@H](C)Cc3cc4OCOc4c(OC)c3-c12 C22H24O6 0 Marvin 26.1 7 2026-09-22 +C10893 InChI InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ C22H24O6 0 Marvin 26.1 7 2026-09-22 +C10893 InChIKey HTBWBWWADZJXID-TXEJJXNPSA-N Marvin 26.1 7 2026-09-22 +C10894 SMILE COc1cc(cc(OC)c1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(OC)c(OC)c1 C24H30O8 0 Marvin 26.1 7 2026-09-22 +C10894 InChI InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1 C24H30O8 0 Marvin 26.1 7 2026-09-22 +C10894 InChIKey HRLFUIXSXUASEX-RZTYQLBFSA-N Marvin 26.1 7 2026-09-22 +C10895 SMILE Clc1cc(Cl)c(cc1OCC#C)N1N=C2CCCCN2C1=O C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C10895 InChI InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2 C15H13Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C10895 InChIKey XOEMATDHVZOBSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10896 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-22 +C10896 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-22 +C10896 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10897 SMILE COC([O-])=[NH+]c1nc2ccccc2[nH]1 C9H9N3O2 0 Marvin 26.1 7 2026-09-22 +C10897 InChI InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) C9H9N3O2 0 Marvin 26.1 7 2026-09-22 +C10897 InChIKey TWFZGCMQGLPBSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10898 SMILE NC(=[NH2+])Nc1nc2ccccc2[nH]1 C8H10N5 1 Marvin 26.1 7 2026-09-22 +C10898 InChI InChI=1S/C8H9N5/c9-7(10)13-8-11-5-3-1-2-4-6(5)12-8/h1-4H,(H5,9,10,11,12,13)/p+1 C8H10N5 1 Marvin 26.1 7 2026-09-22 +C10898 InChIKey JJWCTKUQWXYIIU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10899 SMILE COC([O-])=NC([O-])=N C3H4N2O3 -2 Marvin 26.1 7 2026-09-22 +C10899 InChI InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O3 -2 Marvin 26.1 7 2026-09-22 +C10899 InChIKey ICYIIEFSHYSYRV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10900 SMILE COC(=O)C(=O)OC C4H6O4 0 Marvin 26.1 7 2026-09-22 +C10900 InChI InChI=1S/C4H6O4/c1-7-3(5)4(6)8-2/h1-2H3 C4H6O4 0 Marvin 26.1 7 2026-09-22 +C10900 InChIKey LOMVENUNSWAXEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10901 SMILE [NH2+]=C1Nc2ccccc2N1 C7H8N3 1 Marvin 26.1 7 2026-09-22 +C10901 InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)/p+1 C7H8N3 1 Marvin 26.1 7 2026-09-22 +C10901 InChIKey JWYUFVNJZUSCSM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10902 SMILE COC([O-])=[NH+]c1nc2ccc(O)cc2[nH]1 C9H9N3O3 0 Marvin 26.1 7 2026-09-22 +C10902 InChI InChI=1S/C9H9N3O3/c1-15-9(14)12-8-10-6-3-2-5(13)4-7(6)11-8/h2-4,13H,1H3,(H2,10,11,12,14) C9H9N3O3 0 Marvin 26.1 7 2026-09-22 +C10902 InChIKey UINGPWWYGSJYAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10903 SMILE CC(C)[C@]12CC[C@](C)(O1)[C@@H](C2)OCc1ccccc1C C18H26O2 0 Marvin 26.1 7 2026-09-22 +C10903 InChI InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17+,18-/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +C10903 InChIKey QMTNOLKHSWIQBE-FGTMMUONSA-N Marvin 26.1 7 2026-09-22 +C10904 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccc(OC)cc45)[C@@H]3C[C@H]12 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C10904 InChI InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-14-16-8-13(26-2)4-5-19(16)23-21(14)20(24)9-15(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,15,17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,15-,17+,20-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C10904 InChIKey DTDADHMBRZKXSC-IEGSVRCHSA-O Marvin 26.1 7 2026-09-22 +C10906 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +C10906 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C10906 InChIKey BJHIKXHVCXFQLS-UYFOZJQFSA-N Marvin 26.1 7 2026-09-22 +C10907 SMILE CCOc1nc(F)cc2nc(nn12)S(=O)(=O)[N-]c1c(Cl)cccc1C(=O)OC C15H12ClFN5O5S -1 Marvin 26.1 7 2026-09-22 +C10907 InChI InChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7H,3H2,1-2H3,(H,21,23)/p-1 C15H14ClFN5O5S 1 Marvin 26.1 7 2026-09-22 +C10907 InChIKey KMHFPORKGSMNLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10908 SMILE COC(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-22 +C10908 InChI InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14- C15H15ClFN3O3S2 0 Marvin 26.1 7 2026-09-22 +C10908 InChIKey ZCNQYNHDVRPZIH-JXAWBTAJSA-N Marvin 26.1 7 2026-09-22 +C10909 SMILE C[NH+]=C([O-])N(C)c1nc2ccccc2s1 C10H11N3OS 0 Marvin 26.1 7 2026-09-22 +C10909 InChI InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14) C10H11N3OS 0 Marvin 26.1 7 2026-09-22 +C10909 InChIKey RRVIAQKBTUQODI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10910 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-22 +C10910 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-22 +C10910 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10911 SMILE CCC(C)N1C([O-])=NC(C)=C(Br)C1=O C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-22 +C10911 InChI InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)/p-1 C9H12BrN2O2 -1 Marvin 26.1 7 2026-09-22 +C10911 InChIKey CTSLUCNDVMMDHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10912 SMILE CC(C)N1\C(SCN(C1=O)c1ccccc1)=N\C(C)(C)C C16H23N3OS 0 Marvin 26.1 7 2026-09-22 +C10912 InChI InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3/b17-14- C16H23N3OS 0 Marvin 26.1 7 2026-09-22 +C10912 InChIKey PRLVTUNWOQKEAI-VKAVYKQESA-N Marvin 26.1 7 2026-09-22 +C10913 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC1=O)C1CCCSC1 C17H26NO3S -1 Marvin 26.1 7 2026-09-22 +C10913 InChI InChI=1S/C17H27NO3S/c1-3-6-14(18-21-4-2)17-15(19)9-13(10-16(17)20)12-7-5-8-22-11-12/h12-13,19H,3-11H2,1-2H3/p-1/b18-14+ C17H26NO3S -1 Marvin 26.1 7 2026-09-22 +C10913 InChIKey GGWHBJGBERXSLL-NBVRZTHBSA-M Marvin 26.1 7 2026-09-22 +C10914 SMILE Cc1cc(nc(Nc2ccccc2)n1)C1CC1 C14H15N3 0 Marvin 26.1 7 2026-09-22 +C10914 InChI InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) C14H15N3 0 Marvin 26.1 7 2026-09-22 +C10914 InChIKey HAORKNGNJCEJBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10915 SMILE COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-22 +C10915 InChI InChI=1S/C19H18N4O8/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4/h5-9H,1-4H3,(H,24,25)/p-1 C19H17N4O8 -1 Marvin 26.1 7 2026-09-22 +C10915 InChIKey RYVIXQCRCQLFCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10916 SMILE CN(C)c1nc(C)c(C)c(O)n1 C8H13N3O 0 Marvin 26.1 7 2026-09-22 +C10916 InChI InChI=1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12) C8H13N3O 0 Marvin 26.1 7 2026-09-22 +C10916 InChIKey MUEHLDAHWSCFAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10917 SMILE C[NH+](C)C1CSSSSSC1 C5H12NS5 1 Marvin 26.1 7 2026-09-22 +C10917 InChI InChI=1S/C5H11NS5/c1-6(2)5-3-7-9-11-10-8-4-5/h5H,3-4H2,1-2H3/p+1 C5H12NS5 1 Marvin 26.1 7 2026-09-22 +C10917 InChIKey KKJUPNGICOCCDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10918 SMILE C(Oc1cccc2C=CCc12)C1C[NH2+]CCO1 C14H18NO2 1 Marvin 26.1 7 2026-09-22 +C10918 InChI InChI=1S/C14H17NO2/c1-3-11-4-2-6-14(13(11)5-1)17-10-12-9-15-7-8-16-12/h1-4,6,12,15H,5,7-10H2/p+1 C14H18NO2 1 Marvin 26.1 7 2026-09-22 +C10918 InChIKey MADRVGBADLFHMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10919 SMILE CC#Cc1cc(C)nc(Nc2ccccc2)n1 C14H13N3 0 Marvin 26.1 7 2026-09-22 +C10919 InChI InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17) C14H13N3 0 Marvin 26.1 7 2026-09-22 +C10919 InChIKey CIFWZNRJIBNXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10920 SMILE OCC1CO1 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C10920 InChI InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2 C3H6O2 0 Marvin 26.1 7 2026-09-22 +C10920 InChIKey CTKINSOISVBQLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10921 SMILE CCCCOC(=O)C=C C7H12O2 0 Marvin 26.1 7 2026-09-22 +C10921 InChI InChI=1S/C7H12O2/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3 C7H12O2 0 Marvin 26.1 7 2026-09-22 +C10921 InChIKey CQEYYJKEWSMYFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10922 SMILE [O-]S(=O)(=O)CC(S)CS C3H7O3S3 -1 Marvin 26.1 7 2026-09-22 +C10922 InChI InChI=1S/C3H8O3S3/c4-9(5,6)2-3(8)1-7/h3,7-8H,1-2H2,(H,4,5,6)/p-1 C3H7O3S3 -1 Marvin 26.1 7 2026-09-22 +C10922 InChIKey JLVSRWOIZZXQAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10923 SMILE [O-][N+](=O)c1ccc-2c(Cc3ccccc-23)c1 C13H9NO2 0 Marvin 26.1 7 2026-09-22 +C10923 InChI InChI=1S/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2 C13H9NO2 0 Marvin 26.1 7 2026-09-22 +C10923 InChIKey XFOHWECQTFIEIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10924 SMILE OC1c2ccccc2-c2ccc(cc12)[N+]([O-])=O C13H9NO3 0 Marvin 26.1 7 2026-09-22 +C10924 InChI InChI=1S/C13H9NO3/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13/h1-7,13,15H C13H9NO3 0 Marvin 26.1 7 2026-09-22 +C10924 InChIKey ZUXWEWNCAHRWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10925 SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +C10925 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +C10925 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10926 SMILE CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C C12H20N4O2 0 Marvin 26.1 7 2026-09-22 +C10926 InChI InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 C12H20N4O2 0 Marvin 26.1 7 2026-09-22 +C10926 InChIKey CAWXEEYDBZRFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10927 SMILE CSC1=NC(=NC2CC2)[NH+]=C(NC(C)(C)C)[N-]1 C11H19N5S 0 Marvin 26.1 7 2026-09-22 +C10927 InChI InChI=1S/C11H18N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H-,12,13,14,15,16)/q-1/p+1 C11H19N5S 0 Marvin 26.1 7 2026-09-22 +C10927 InChIKey BRXXYZAQILUJCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10928 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +C10928 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +C10928 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10929 SMILE COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C C20H23NO3 0 Marvin 26.1 7 2026-09-22 +C10929 InChI InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3 C20H23NO3 0 Marvin 26.1 7 2026-09-22 +C10929 InChIKey CJPQIRJHIZUAQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10930 SMILE CC1=NN=C(C(=O)N1N)c1ccccc1 C10H10N4O 0 Marvin 26.1 7 2026-09-22 +C10930 InChI InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 C10H10N4O 0 Marvin 26.1 7 2026-09-22 +C10930 InChIKey VHCNQEUWZYOAEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10931 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-22 +C10931 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-22 +C10931 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10932 SMILE CCC1(C(C)C1(Cl)Cl)C([O-])=NC(C)c1ccc(Cl)cc1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-22 +C10932 InChI InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)/p-1 C15H17Cl3NO -1 Marvin 26.1 7 2026-09-22 +C10932 InChIKey RXDMAYSSBPYBFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10933 SMILE COc1cc(OC)nc(N=C([O-])[N-]S(=O)(=O)N(C)S(C)(=O)=O)n1 C9H13N5O7S2 -2 Marvin 26.1 7 2026-09-22 +C10933 InChI InChI=1S/C9H14N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H-,10,11,12,13,15)/q-1/p-1 C9H14N5O7S2 -1 Marvin 26.1 7 2026-09-22 +C10933 InChIKey LBVBLAVYZBKUHD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10934 SMILE [O-]C(=N)c1c(Cl)cccc1Cl C7H4Cl2NO -1 Marvin 26.1 7 2026-09-22 +C10934 InChI InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)/p-1 C7H4Cl2NO -1 Marvin 26.1 7 2026-09-22 +C10934 InChIKey JHSPCUHPSIUQRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10935 SMILE CCN(CC)C(=O)c1cccc(C)c1 C12H17NO 0 Marvin 26.1 7 2026-09-22 +C10935 InChI InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 C12H17NO 0 Marvin 26.1 7 2026-09-22 +C10935 InChIKey MMOXZBCLCQITDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10936 SMILE CC[NH+](CC)CC(=O)Nc1ccc(cc1)C(=O)Nc1c(C)cccc1C C21H28N3O2 1 Marvin 26.1 7 2026-09-22 +C10936 InChI InChI=1S/C21H27N3O2/c1-5-24(6-2)14-19(25)22-18-12-10-17(11-13-18)21(26)23-20-15(3)8-7-9-16(20)4/h7-13H,5-6,14H2,1-4H3,(H,22,25)(H,23,26)/p+1 C21H28N3O2 1 Marvin 26.1 7 2026-09-22 +C10936 InChIKey KWYCPUNAAYFHAK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10937 SMILE COC(=O)c1ccccc1CS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-22 +C10937 InChI InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)/p-1 C16H17N4O7S -1 Marvin 26.1 7 2026-09-22 +C10937 InChIKey XMQFTWRPUQYINF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10938 SMILE CCN(CC)C(=O)Cc1ccccc1 C12H17NO 0 Marvin 26.1 7 2026-09-22 +C10938 InChI InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 C12H17NO 0 Marvin 26.1 7 2026-09-22 +C10938 InChIKey UXDAWVUDZLBBAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10939 SMILE CCN(C)C(=O)c1ccc(cc1-c1ccc(OC)c(OC)c1)C(F)(F)F C19H20F3NO3 0 Marvin 26.1 7 2026-09-22 +C10939 InChI InChI=1S/C19H20F3NO3/c1-5-23(2)18(24)14-8-7-13(19(20,21)22)11-15(14)12-6-9-16(25-3)17(10-12)26-4/h6-11H,5H2,1-4H3 C19H20F3NO3 0 Marvin 26.1 7 2026-09-22 +C10939 InChIKey XFOXDUJCOHBXRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10940 SMILE CC[NH+]1CCCC1CN=C([O-])C(O)(c1ccccc1)c1ccccc1 C21H26N2O2 0 Marvin 26.1 7 2026-09-22 +C10940 InChI InChI=1S/C21H26N2O2/c1-2-23-15-9-14-19(23)16-22-20(24)21(25,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,25H,2,9,14-16H2,1H3,(H,22,24) C21H26N2O2 0 Marvin 26.1 7 2026-09-22 +C10940 InChIKey LMXFPUVUUSHCMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10941 SMILE COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C C17H19NO4 0 Marvin 26.1 7 2026-09-22 +C10941 InChI InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3 C17H19NO4 0 Marvin 26.1 7 2026-09-22 +C10941 InChIKey CIEXPHRYOLIQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10942 SMILE OC(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1ccncc1 C19H15ClN2O2 0 Marvin 26.1 7 2026-09-22 +C10942 InChI InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) C19H15ClN2O2 0 Marvin 26.1 7 2026-09-22 +C10942 InChIKey PFDCOZXELJAUTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10943 SMILE CCOC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(Cl)cc(OC)n1 C15H14ClN4O6S -1 Marvin 26.1 7 2026-09-22 +C10943 InChI InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)/p-1 C15H14ClN4O6S -1 Marvin 26.1 7 2026-09-22 +C10943 InChIKey NSWAMPCUPHPTTC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10944 SMILE CC(C)C\N=C(/O)\C=C\C=C\Cc1ccccc1 C16H21NO 0 Marvin 26.1 7 2026-09-22 +C10944 InChI InChI=1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+ C16H21NO 0 Marvin 26.1 7 2026-09-22 +C10944 InChIKey APSXSFZATMGGAT-HCFISPQYSA-N Marvin 26.1 7 2026-09-22 +C10945 SMILE Oc1ccc(\C=C\C=O)cc1O C9H8O3 0 Marvin 26.1 7 2026-09-22 +C10945 InChI InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1-6,11-12H/b2-1+ C9H8O3 0 Marvin 26.1 7 2026-09-22 +C10945 InChIKey AXMVYSVVTMKQSL-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +C10946 SMILE COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C14H13N5O6S -2 Marvin 26.1 7 2026-09-22 +C10946 InChI InChI=1S/C14H14N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H-,15,16,17,18,19,21)/q-1/p-1 C14H14N5O6S -1 Marvin 26.1 7 2026-09-22 +C10946 InChIKey NNCZHXDJOSXEAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10947 SMILE COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C C15H21NO4 0 Marvin 26.1 7 2026-09-22 +C10947 InChI InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 C15H21NO4 0 Marvin 26.1 7 2026-09-22 +C10947 InChIKey ZQEIXNIJLIKNTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10948 SMILE Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl C14H16ClN3O 0 Marvin 26.1 7 2026-09-22 +C10948 InChI InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 C14H16ClN3O 0 Marvin 26.1 7 2026-09-22 +C10948 InChIKey STEPQTYSZVCJPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10949 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-22 +C10949 InChI InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)/p-1 C15H17N6O6S -1 Marvin 26.1 7 2026-09-22 +C10949 InChIKey RTCOGUMHFFWOJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10950 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1CCC(F)(F)F C15H14F3N5O4S -2 Marvin 26.1 7 2026-09-22 +C10950 InChI InChI=1S/C15H15F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H-,19,20,21,22,23,24)/q-1/p-1 C15H15F3N5O4S -1 Marvin 26.1 7 2026-09-22 +C10950 InChIKey RRFSIRPANZUHNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10951 SMILE CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-22 +C10951 InChI InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3 C20H16ClF3N2O2S 0 Marvin 26.1 7 2026-09-22 +C10951 InChIKey AWUHASQZSYOAQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10952 SMILE CCS(=O)(=O)c1cccnc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +C10952 InChI InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C14H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +C10952 InChIKey MEFOUWRMVYJCQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10953 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +C10953 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +C10953 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10954 SMILE CC(Oc1ccc2ccccc2c1)C([O-])=[NH+]c1ccccc1 C19H17NO2 0 Marvin 26.1 7 2026-09-22 +C10954 InChI InChI=1S/C19H17NO2/c1-14(19(21)20-17-9-3-2-4-10-17)22-18-12-11-15-7-5-6-8-16(15)13-18/h2-14H,1H3,(H,20,21) C19H17NO2 0 Marvin 26.1 7 2026-09-22 +C10954 InChIKey LVKTWOXHRYGDMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10955 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-22 +C10955 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-22 +C10955 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10956 SMILE CC1=C(C([O-])=[NH+]c2ccccc2)S(=O)(=O)CCO1 C12H13NO4S 0 Marvin 26.1 7 2026-09-22 +C10956 InChI InChI=1S/C12H13NO4S/c1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO4S 0 Marvin 26.1 7 2026-09-22 +C10956 InChIKey AMEKQAFGQBKLKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10957 SMILE COC(=O)c1sccc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C12H11N5O6S2 -2 Marvin 26.1 7 2026-09-22 +C10957 InChI InChI=1S/C12H12N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H-,13,14,15,16,17,19)/q-1/p-1 C12H12N5O6S2 -1 Marvin 26.1 7 2026-09-22 +C10957 InChIKey QFGBVVXWFNVWGW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10958 SMILE Cn1cccc1C(=O)C(C#N)C([O-])=[NH+]c1ccccc1 C15H13N3O2 0 Marvin 26.1 7 2026-09-22 +C10958 InChI InChI=1S/C15H13N3O2/c1-18-9-5-8-13(18)14(19)12(10-16)15(20)17-11-6-3-2-4-7-11/h2-9,12H,1H3,(H,17,20) C15H13N3O2 0 Marvin 26.1 7 2026-09-22 +C10958 InChIKey KBQUAIAGRLAZGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10959 SMILE COc1ccsc1CN(C(=O)CCl)c1c(C)cccc1C C16H18ClNO2S 0 Marvin 26.1 7 2026-09-22 +C10959 InChI InChI=1S/C16H18ClNO2S/c1-11-5-4-6-12(2)16(11)18(15(19)9-17)10-14-13(20-3)7-8-21-14/h4-8H,9-10H2,1-3H3 C16H18ClNO2S 0 Marvin 26.1 7 2026-09-22 +C10959 InChIKey KDWQYMVPYJGPHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10960 SMILE [O-]C=NC(N1CCN(CC1)C(N=C[O-])C(Cl)(Cl)Cl)C(Cl)(Cl)Cl C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-22 +C10960 InChI InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)/p-2 C10H12Cl6N4O2 -2 Marvin 26.1 7 2026-09-22 +C10960 InChIKey RROQIUMZODEXOR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10961 SMILE COC1=NC(C)=NC([N-]1)=NC([O-])=NS(=O)(=O)c1ccccc1OCCCl C14H14ClN5O5S -2 Marvin 26.1 7 2026-09-22 +C10961 InChI InChI=1S/C14H15ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H-,16,17,18,19,20,21)/q-1/p-1 C14H15ClN5O5S -1 Marvin 26.1 7 2026-09-22 +C10961 InChIKey AEQADYCXTLXSHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10962 SMILE COC(=O)c1ccccc1S(=O)(=O)N=C([O-])N(C)c1nc(C)nc(OC)n1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-22 +C10962 InChI InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)/p-1 C15H16N5O6S -1 Marvin 26.1 7 2026-09-22 +C10962 InChIKey VLCQZHSMCYCDJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10963 SMILE CC1=C(Cl)C(=O)N(C([O-])=N1)C(C)(C)C C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C10963 InChI InChI=1S/C9H13ClN2O2/c1-5-6(10)7(13)12(8(14)11-5)9(2,3)4/h1-4H3,(H,11,14)/p-1 C9H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C10963 InChIKey NBQCNZYJJMBDKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10964 SMILE CC1COc2ccccc2N1C(=O)C(Cl)Cl C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10964 InChI InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10964 InChIKey PFJJMJDEVDLPNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10965 SMILE CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O C10H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C10965 InChI InChI=1S/C10H12N2O3S/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15/h3-7H,1-2H3,(H,11,13)/p-1 C10H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C10965 InChIKey NAOVGCATEZPXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10966 SMILE C[N+](C)([O-])CCCN1c2ccccc2Sc2ccc(Cl)cc12 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-22 +C10966 InChI InChI=1S/C17H19ClN2OS/c1-20(2,21)11-5-10-19-14-6-3-4-7-16(14)22-17-9-8-13(18)12-15(17)19/h3-4,6-9,12H,5,10-11H2,1-2H3 C17H19ClN2OS 0 Marvin 26.1 7 2026-09-22 +C10966 InChIKey LFDFWIIFGRXCFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10967 SMILE C[NH+]1CCN(CC1)C1=Nc2cc(F)ccc2Cc2ccccc12 C19H21FN3 1 Marvin 26.1 7 2026-09-22 +C10967 InChI InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3/p+1 C19H21FN3 1 Marvin 26.1 7 2026-09-22 +C10967 InChIKey OBWGMKKHCLHVIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10968 SMILE C1C[NH+]=C(N1)C1COc2ccccc2O1 C11H13N2O2 1 Marvin 26.1 7 2026-09-22 +C10968 InChI InChI=1S/C11H12N2O2/c1-2-4-9-8(3-1)14-7-10(15-9)11-12-5-6-13-11/h1-4,10H,5-7H2,(H,12,13)/p+1 C11H13N2O2 1 Marvin 26.1 7 2026-09-22 +C10968 InChIKey HPMRFMKYPGXPEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10969 SMILE CCCOc1cccc2N(N=C(C([O-])=O)C(=O)c12)c1ccc(Cl)cc1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C10969 InChI InChI=1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/p-1 C18H14ClN2O4 -1 Marvin 26.1 7 2026-09-22 +C10969 InChIKey VFYQJNIDOUTUCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C10970 SMILE C[NH+]1CCc2cccc(Cl)c2CC1 C11H15ClN 1 Marvin 26.1 7 2026-09-22 +C10970 InChI InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3/p+1 C11H15ClN 1 Marvin 26.1 7 2026-09-22 +C10970 InChIKey RSRUDTPYRBLHEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10971 SMILE Brc1ccc(cc1)\N=C1/OC(=O)C2=C1CCCC2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-22 +C10971 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h5-8H,1-4H2/b16-13- C14H12BrNO2 0 Marvin 26.1 7 2026-09-22 +C10971 InChIKey VZUHQRBBQSLSHS-SSZFMOIBSA-N Marvin 26.1 7 2026-09-22 +C10972 SMILE Brc1ccc(cc1)N1C(=O)C2=C(CCCC2)C1=O C14H12BrNO2 0 Marvin 26.1 7 2026-09-22 +C10972 InChI InChI=1S/C14H12BrNO2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8H,1-4H2 C14H12BrNO2 0 Marvin 26.1 7 2026-09-22 +C10972 InChIKey DEMFUFJSZCRLRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10973 SMILE Brc1ccc(cc1)\N=C1/SC(=O)N2CCCCN12 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-22 +C10973 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3OS 0 Marvin 26.1 7 2026-09-22 +C10973 InChIKey UXHCYSLUHBOEGI-KAMYIIQDSA-N Marvin 26.1 7 2026-09-22 +C10974 SMILE C[NH2+]CCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +C10974 InChI InChI=1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +C10974 InChIKey PJZBKCVVFPTFAW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C10975 SMILE Brc1ccc(cc1)N1C(=O)N2CCCCN2C1=S C12H12BrN3OS 0 Marvin 26.1 7 2026-09-22 +C10975 InChI InChI=1S/C12H12BrN3OS/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3OS 0 Marvin 26.1 7 2026-09-22 +C10975 InChIKey JJFWXELSEBZXEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10976 SMILE CC1CCCCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-22 +C10976 InChI InChI=1S/C7H12O2/c1-6-4-2-3-5-9-7(6)8/h6H,2-5H2,1H3 C7H12O2 0 Marvin 26.1 7 2026-09-22 +C10976 InChIKey IYBOGQYZTIIPNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10977 SMILE Brc1ccc(cc1)\N=C1/SC(=S)N2CCCCN12 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-22 +C10977 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)14-11-15-7-1-2-8-16(15)12(17)18-11/h3-6H,1-2,7-8H2/b14-11- C12H12BrN3S2 0 Marvin 26.1 7 2026-09-22 +C10977 InChIKey ICRCGJXKHDVZBV-KAMYIIQDSA-N Marvin 26.1 7 2026-09-22 +C10978 SMILE Brc1ccc(cc1)N1C(=S)N2CCCCN2C1=S C12H12BrN3S2 0 Marvin 26.1 7 2026-09-22 +C10978 InChI InChI=1S/C12H12BrN3S2/c13-9-3-5-10(6-4-9)16-11(17)14-7-1-2-8-15(14)12(16)18/h3-6H,1-2,7-8H2 C12H12BrN3S2 0 Marvin 26.1 7 2026-09-22 +C10978 InChIKey LXNKRCQRMCZKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10979 SMILE CCOC(=O)C1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-22 +C10979 InChI InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3 C13H11Cl2NO5 0 Marvin 26.1 7 2026-09-22 +C10979 InChIKey IGUYEXXAGBDLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10980 SMILE Cc1c(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-22 +C10980 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12- C23H22ClF3O2 0 Marvin 26.1 7 2026-09-22 +C10980 InChIKey OMFRMAHOUUJSGP-UNOMPAQXSA-N Marvin 26.1 7 2026-09-22 +C10981 SMILE CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C10981 InChI InChI=1S/C12H9Cl2NO3/c1-3-12(2)10(16)15(11(17)18-12)9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3 C12H9Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C10981 InChIKey FSCWZHGZWWDELK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10982 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-22 +C10982 InChI InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3 C22H18Cl2FNO3 0 Marvin 26.1 7 2026-09-22 +C10982 InChIKey QQODLKZGRKWIFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10983 SMILE CC1(C)C(\C=C(/Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-22 +C10983 InChI InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12- C23H19ClF3NO3 0 Marvin 26.1 7 2026-09-22 +C10983 InChIKey ZXQYGBMAQZUVMI-UNOMPAQXSA-N Marvin 26.1 7 2026-09-22 +C10984 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C10984 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C10984 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10985 SMILE CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-22 +C10985 InChI InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m0/s1 C22H19Br2NO3 0 Marvin 26.1 7 2026-09-22 +C10985 InChIKey OWZREIFADZCYQD-NSHGMRRFSA-N Marvin 26.1 7 2026-09-22 +C10986 SMILE CC12CC1(C)C(=O)N(C2=O)c1cc(Cl)cc(Cl)c1 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10986 InChI InChI=1S/C13H11Cl2NO2/c1-12-6-13(12,2)11(18)16(10(12)17)9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3 C13H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10986 InChIKey QXJKBPAVAHBARF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10987 SMILE Clc1cc(Cl)cc(c1)N1C(=O)CCC1=O C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10987 InChI InChI=1S/C10H7Cl2NO2/c11-6-3-7(12)5-8(4-6)13-9(14)1-2-10(13)15/h3-5H,1-2H2 C10H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C10987 InChIKey CFZLNRGUBAVQNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10988 SMILE CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C10988 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3 C25H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C10988 InChIKey NYPJDWWKZLNGGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10989 SMILE CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-22 +C10989 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-22 +C10989 InChIKey INISTDXBRIBGOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10990 SMILE CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl C21H23ClFNO5 0 Marvin 26.1 7 2026-09-22 +C10990 InChI InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3 C21H23ClFNO5 0 Marvin 26.1 7 2026-09-22 +C10990 InChIKey IRECWLYBCAZIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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ONNQFZOZHDEENE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10994 SMILE CC1(C)CNC(NN=C(\C=C\c2ccc(cc2)C(F)(F)F)/C=C/c2ccc(cc2)C(F)(F)F)=[NH+]C1 C25H25F6N4 1 Marvin 26.1 7 2026-09-22 +C10994 InChI InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/p+1/b13-7+,14-8+ C25H25F6N4 1 Marvin 26.1 7 2026-09-22 +C10994 InChIKey IQVNEKKDSLOHHK-FNCQTZNRSA-O Marvin 26.1 7 2026-09-22 +C10995 SMILE CN(\C=[NH+]\c1ccc(C)cc1C)\C=[NH+]\c1ccc(C)cc1C C19H25N3 2 Marvin 26.1 7 2026-09-22 +C10995 InChI InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3/p+2/b20-12+,21-13+ C19H25N3 2 Marvin 26.1 7 2026-09-22 +C10995 InChIKey QXAITBQSYVNQDR-ZIOPAAQOSA-P Marvin 26.1 7 2026-09-22 +C10996 SMILE CN(C)N=C([O-])CCC([O-])=O C6H10N2O3 -2 Marvin 26.1 7 2026-09-22 +C10996 InChI InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)/p-2 C6H10N2O3 -2 Marvin 26.1 7 2026-09-22 +C10996 InChIKey NOQGZXFMHARMLW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C10997 SMILE NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C18H44N7 3 Marvin 26.1 7 2026-09-22 +C10997 InChI InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)/p+3 C18H44N7 3 Marvin 26.1 7 2026-09-22 +C10997 InChIKey RONFGUROBZGJKP-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C10998 SMILE Nc1ccc(cc1)-c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-22 +C10998 InChI InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2 C12H11N 0 Marvin 26.1 7 2026-09-22 +C10998 InChIKey DMVOXQPQNTYEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C10999 SMILE Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl C13H12Cl2N2 0 Marvin 26.1 7 2026-09-22 +C10999 InChI InChI=1S/C13H12Cl2N2/c14-10-6-8(1-3-12(10)16)5-9-2-4-13(17)11(15)7-9/h1-4,6-7H,5,16-17H2 C13H12Cl2N2 0 Marvin 26.1 7 2026-09-22 +C10999 InChIKey IBOFVQJTBBUKMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11000 SMILE Nc1c(Cl)cc(cc1Cl)[N+]([O-])=O C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C11000 InChI InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2 C6H4Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C11000 InChIKey BIXZHMJUSMUDOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11001 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-22 +C11001 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-22 +C11001 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11002 SMILE CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C C15H24NO4PS 0 Marvin 26.1 7 2026-09-22 +C11002 InChI InChI=1S/C15H24NO4PS/c1-6-18-21(22,16-11(2)3)20-14-10-8-7-9-13(14)15(17)19-12(4)5/h7-12H,6H2,1-5H3,(H,16,22) C15H24NO4PS 0 Marvin 26.1 7 2026-09-22 +C11002 InChIKey HOQADATXFBOEGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11003 SMILE Cc1ccc(N)c(C)c1 C8H11N 0 Marvin 26.1 7 2026-09-22 +C11003 InChI InChI=1S/C8H11N/c1-6-3-4-8(9)7(2)5-6/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-22 +C11003 InChIKey CZZZABOKJQXEBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11004 SMILE Cc1cccc(C)c1N C8H11N 0 Marvin 26.1 7 2026-09-22 +C11004 InChI InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-22 +C11004 InChIKey UFFBMTHBGFGIHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11005 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-22 +C11005 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-22 +C11005 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11006 SMILE Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +C11006 InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +C11006 InChIKey RMBFBMJGBANMMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11007 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C11007 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C11007 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11008 SMILE Cc1c(cccc1[N+]([O-])=O)[N+]([O-])=O C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +C11008 InChI InChI=1S/C7H6N2O4/c1-5-6(8(10)11)3-2-4-7(5)9(12)13/h2-4H,1H3 C7H6N2O4 0 Marvin 26.1 7 2026-09-22 +C11008 InChIKey XTRDKALNCIHHNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11009 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-22 +C11009 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-22 +C11009 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11010 SMILE Nc1ccccc1F C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11010 InChI InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11010 InChIKey FTZQXOJYPFINKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11011 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11011 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11011 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11012 SMILE [O-]C(=[NH+]c1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1 C19H21ClN2O 0 Marvin 26.1 7 2026-09-22 +C11012 InChI InChI=1S/C19H21ClN2O/c20-16-12-10-15(11-13-16)14-22(18-8-4-5-9-18)19(23)21-17-6-2-1-3-7-17/h1-3,6-7,10-13,18H,4-5,8-9,14H2,(H,21,23) C19H21ClN2O 0 Marvin 26.1 7 2026-09-22 +C11012 InChIKey OGYFATSSENRIKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11013 SMILE Nc1cccc(F)c1 C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11013 InChI InChI=1S/C6H6FN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11013 InChIKey QZVQQUVWFIZUBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11014 SMILE Nc1ccc(F)cc1 C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11014 InChI InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6FN 0 Marvin 26.1 7 2026-09-22 +C11014 InChIKey KRZCOLNOCZKSDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11015 SMILE CSC(C)(C)\C=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-22 +C11015 InChI InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O2S -1 Marvin 26.1 7 2026-09-22 +C11015 InChIKey QGLZXHRNAYXIBU-WEVVVXLNSA-M Marvin 26.1 7 2026-09-22 +C11016 SMILE N(c1ccccc1)c1ccccc1 C12H11N 0 Marvin 26.1 7 2026-09-22 +C11016 InChI InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H C12H11N 0 Marvin 26.1 7 2026-09-22 +C11016 InChIKey DMBHHRLKUKUOEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11017 SMILE CO\N=C(\C(=O)OC)c1ccccc1COc1ccccc1C C18H19NO4 0 Marvin 26.1 7 2026-09-22 +C11017 InChI InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+ C18H19NO4 0 Marvin 26.1 7 2026-09-22 +C11017 InChIKey ZOTBXTZVPHCKPN-HTXNQAPBSA-N Marvin 26.1 7 2026-09-22 +C11018 SMILE COP(=S)(OC)SCN1N=Nc2ccccc2C1=O C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-22 +C11018 InChI InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 C10H12N3O3PS2 0 Marvin 26.1 7 2026-09-22 +C11018 InChIKey CJJOSEISRRTUQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11019 SMILE CCC(CC)Nc1c(cc(C)c(C)c1[N+]([O-])=O)[N+]([O-])=O C13H19N3O4 0 Marvin 26.1 7 2026-09-22 +C11019 InChI InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 C13H19N3O4 0 Marvin 26.1 7 2026-09-22 +C11019 InChIKey CHIFOSRWCNZCFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11020 SMILE CC(Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C11020 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C11020 InChIKey MZHCENGPTKEIGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11021 SMILE COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-22 +C11021 InChI InChI=1S/C16H14Cl2O4/c1-10(16(19)20-2)21-12-4-6-13(7-5-12)22-15-8-3-11(17)9-14(15)18/h3-10H,1-2H3 C16H14Cl2O4 0 Marvin 26.1 7 2026-09-22 +C11021 InChIKey BACHBFVBHLGWSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11022 SMILE CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-22 +C11022 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-13-9-10(3)7-8-12(13)15(16)17/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-22 +C11022 InChIKey OEYOMNZEMCPTKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11023 SMILE CCOP(=S)(NC(C)CC)Oc1ccc(c(C)c1)[N+]([O-])=O C13H21N2O4PS 0 Marvin 26.1 7 2026-09-22 +C11023 InChI InChI=1S/C13H21N2O4PS/c1-5-11(4)14-20(21,18-6-2)19-12-7-8-13(15(16)17)10(3)9-12/h7-9,11H,5-6H2,1-4H3,(H,14,21) C13H21N2O4PS 0 Marvin 26.1 7 2026-09-22 +C11023 InChIKey QTPNBILFQRXLNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11024 SMILE CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1 C18H16ClNO5 0 Marvin 26.1 7 2026-09-22 +C11024 InChI InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3 C18H16ClNO5 0 Marvin 26.1 7 2026-09-22 +C11024 InChIKey PQKBPHSEKWERTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11025 SMILE CCOP(=S)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-22 +C11025 InChI InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 C14H16ClO5PS 0 Marvin 26.1 7 2026-09-22 +C11025 InChIKey BXNANOICGRISHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11026 SMILE CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@]4(Cl)[C@@]23C)c1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-22 +C11026 InChI InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27+,28-/m0/s1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-22 +C11026 InChIKey KPPSNIXPCINDBZ-HFLBTKGNSA-N Marvin 26.1 7 2026-09-22 +C11027 SMILE CCOP(=S)(OCC)Oc1ccc2c(OC(=O)[C@@]3(Cl)[C@@]4(C)c5ccc(OP(=S)(OCC)OCC)cc5OC(=O)[C@@]4(Cl)[C@@]23C)c1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-22 +C11027 InChI InChI=1S/C28H32Cl2O10P2S2/c1-7-33-41(43,34-8-2)39-17-11-13-19-21(15-17)37-23(31)27(29)25(19,5)28(30)24(32)38-22-16-18(12-14-20(22)26(27,28)6)40-42(44,35-9-3)36-10-4/h11-16H,7-10H2,1-6H3/t25-,26+,27-,28+/m0/s1 C28H32Cl2O10P2S2 0 Marvin 26.1 7 2026-09-22 +C11027 InChIKey KPPSNIXPCINDBZ-ZVBOOHQUSA-N Marvin 26.1 7 2026-09-22 +C11028 SMILE CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12 C12H15ClNO4PS2 0 Marvin 26.1 7 2026-09-22 +C11028 InChI InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3 C12H15ClNO4PS2 0 Marvin 26.1 7 2026-09-22 +C11028 InChIKey IOUNQDKNJZEDEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11029 SMILE CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1 C19H20F3NO4 0 Marvin 26.1 7 2026-09-22 +C11029 InChI InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3 C19H20F3NO4 0 Marvin 26.1 7 2026-09-22 +C11029 InChIKey VAIZTNZGPYBOGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11030 SMILE CCOP(=S)(OCC)Oc1cnc2ccccc2n1 C12H15N2O3PS 0 Marvin 26.1 7 2026-09-22 +C11030 InChI InChI=1S/C12H15N2O3PS/c1-3-15-18(19,16-4-2)17-12-9-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3 C12H15N2O3PS 0 Marvin 26.1 7 2026-09-22 +C11030 InChIKey JYQUHIFYBATCCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11031 SMILE COC(=O)C(C)Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1 C16H13ClF3NO4 0 Marvin 26.1 7 2026-09-22 +C11031 InChI InChI=1S/C16H13ClF3NO4/c1-9(15(22)23-2)24-11-3-5-12(6-4-11)25-14-13(17)7-10(8-21-14)16(18,19)20/h3-9H,1-2H3 C16H13ClF3NO4 0 Marvin 26.1 7 2026-09-22 +C11031 InChIKey MFSWTRQUCLNFOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11032 SMILE [O-]C(=O)COc1nc(Cl)c(Cl)cc1Cl C7H3Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C11032 InChI InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)/p-1 C7H3Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C11032 InChIKey REEQLXCGVXDJSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11033 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-22 +C11033 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-22 +C11033 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11034 SMILE Clc1ccc(COc2ccc(cc2)N2C(=O)C3=C(CCCC3)C2=O)cc1 C21H18ClNO3 0 Marvin 26.1 7 2026-09-22 +C11034 InChI InChI=1S/C21H18ClNO3/c22-15-7-5-14(6-8-15)13-26-17-11-9-16(10-12-17)23-20(24)18-3-1-2-4-19(18)21(23)25/h5-12H,1-4,13H2 C21H18ClNO3 0 Marvin 26.1 7 2026-09-22 +C11034 InChIKey ZHKWNOGSHWXSDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11035 SMILE Fc1cc2OCC(=O)N(CC#C)c2cc1N1C(=O)C2=C(CCCC2)C1=O C19H15FN2O4 0 Marvin 26.1 7 2026-09-22 +C11035 InChI 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SMILE SC(=N)c1c(Cl)cccc1Cl C7H5Cl2NS 0 Marvin 26.1 7 2026-09-22 +C11041 InChI InChI=1S/C7H5Cl2NS/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) C7H5Cl2NS 0 Marvin 26.1 7 2026-09-22 +C11041 InChIKey KGKGSIUWJCAFPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11042 SMILE Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl6 0 Marvin 26.1 7 2026-09-22 +C11042 InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C6Cl6 0 Marvin 26.1 7 2026-09-22 +C11042 InChIKey CKAPSXZOOQJIBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11043 SMILE COc1ccc(cc1)C(c1ccc(OC)cc1)C(Cl)(Cl)Cl C16H15Cl3O2 0 Marvin 26.1 7 2026-09-22 +C11043 InChI InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3 C16H15Cl3O2 0 Marvin 26.1 7 2026-09-22 +C11043 InChIKey IAKOZHOLGAGEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11044 SMILE Clc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C11044 InChI InChI=1S/C12H5Cl5O/c13-6-1-2-11(9(16)3-6)18-12-5-8(15)7(14)4-10(12)17/h1-5H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C11044 InChIKey AVURWLKSFZBANQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11045 SMILE COC(=O)[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH3+])CC([O-])=O C14H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C11045 InChI InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/p-1/t10-,11-/m0/s1 C14H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C11045 InChIKey IAOZJIPTCAWIRG-QWRGUYRKSA-M Marvin 26.1 7 2026-09-22 +C11047 SMILE COC(=O)[C@@]1(O)OC[C@@]23[C@H]4[C@@H](OC[C@@]4([C@@H](C[C@@H]2OC(=O)C(\C)=C\C)OC(C)=O)C(=O)OC)[C@H]2O[C@]4(C)[C@H]5C[C@H](O[C@@H]6OC=C[C@]56O)[C@]4(O)[C@@]2(C)[C@H]13 C35H44O16 0 Marvin 26.1 7 2026-09-22 +C11047 InChI InChI=1S/C35H44O16/c1-8-15(2)24(37)49-18-12-19(48-16(3)36)32(26(38)43-6)13-46-21-22(32)31(18)14-47-34(41,27(39)44-7)25(31)29(4)23(21)51-30(5)17-11-20(35(29,30)42)50-28-33(17,40)9-10-45-28/h8-10,17-23,25,28,40-42H,11-14H2,1-7H3/b15-8+/t17-,18+,19-,20+,21-,22-,23-,25+,28+,29-,30-,31+,32+,33+,34+,35+/m1/s1 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C28H48O7 0 Marvin 26.1 7 2026-09-22 +C11050 InChI InChI=1S/C28H48O7/c1-14(23(31)24(32)15(2)26(3,4)34)17-7-8-18-16-13-35-25(33)20-11-21(29)22(30)12-28(20,6)19(16)9-10-27(17,18)5/h14-24,29-32,34H,7-13H2,1-6H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23+,24+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 2026-09-22 +C11050 InChIKey IGZXDKCXHICLQE-LSYAKQBXSA-N Marvin 26.1 7 2026-09-22 +C11051 SMILE CC(CO)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-22 +C11051 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O7 0 Marvin 26.1 7 2026-09-22 +C11051 InChIKey WPKOZIBAIWHRJZ-SMYQFUGUSA-N Marvin 26.1 7 2026-09-22 +C11052 SMILE CCOc1ccc2C=CC(=O)Oc2c1 C11H10O3 0 Marvin 26.1 7 2026-09-22 +C11052 InChI InChI=1S/C11H10O3/c1-2-13-9-5-3-8-4-6-11(12)14-10(8)7-9/h3-7H,2H2,1H3 C11H10O3 0 Marvin 26.1 7 2026-09-22 +C11052 InChIKey LIFAQMGORKPVDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11053 SMILE CCCC1=C[C@]2(OC)[C@H](C)[C@H](OC2=CC1=O)c1ccc(OC)c(OC)c1 C21H26O5 0 Marvin 26.1 7 2026-09-22 +C11053 InChI InChI=1S/C21H26O5/c1-6-7-15-12-21(25-5)13(2)20(26-19(21)11-16(15)22)14-8-9-17(23-3)18(10-14)24-4/h8-13,20H,6-7H2,1-5H3/t13-,20+,21+/m1/s1 C21H26O5 0 Marvin 26.1 7 2026-09-22 +C11053 InChIKey SLMFJWTXIZCNBN-UBWHGVKJSA-N Marvin 26.1 7 2026-09-22 +C11054 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC C41H66NO10 1 Marvin 26.1 7 2026-09-22 +C11054 InChI InChI=1S/C41H65NO10/c1-10-26-12-11-13-34(52-36-17-16-33(42(5)6)23(3)48-36)22(2)37(44)32-20-30-28(31(32)21-35(43)50-26)15-14-25-18-27(19-29(25)30)51-41-40(47-9)39(46-8)38(45-7)24(4)49-41/h14-15,20,22-31,33-34,36,38-41H,10-13,16-19,21H2,1-9H3/p+1/t22-,23-,24+,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,38+,39-,40-,41+/m1/s1 C41H66NO10 1 Marvin 26.1 7 2026-09-22 +C11054 InChIKey SRJQTHAZUNRMPR-UYQKXTDMSA-O Marvin 26.1 7 2026-09-22 +C11055 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@H]([NH2+]C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C11055 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41-5)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44-6)23(4)48-40/h13-14,19,21-30,32-33,35,37-41H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C11055 InChIKey VESRDXZDAAOUHS-KXRJSVEISA-O Marvin 26.1 7 2026-09-22 +C11056 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(C)=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC C42H68NO10 1 Marvin 26.1 7 2026-09-22 +C11056 InChI InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/p+1/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1 C42H68NO10 1 Marvin 26.1 7 2026-09-22 +C11056 InChIKey RDECBWLKMPEKPM-PSCJHHPTSA-O Marvin 26.1 7 2026-09-22 +C11057 SMILE Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1 C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C11057 InChI InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C11057 InChIKey UQMGJOKDKOLIDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11058 SMILE Clc1c(Cl)c(Cl)c2Oc3ccccc3Oc2c1Cl C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C11058 InChI InChI=1S/C12H4Cl4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C11058 InChIKey DJHHDLMTUOLVHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11059 SMILE Clc1cc(Cl)c2Oc3cc(Cl)cc(Cl)c3Oc2c1 C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C11059 InChI InChI=1S/C12H4Cl4O2/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4H C12H4Cl4O2 0 Marvin 26.1 7 2026-09-22 +C11059 InChIKey OTQFXRBLGNEOGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11060 SMILE C\C(\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C11060 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C11060 InChIKey JLIDBLDQVAYHNE-QHFMCZIYSA-M Marvin 26.1 7 2026-09-22 +C11061 SMILE 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InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11062 InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +C11063 SMILE [O-][N+](=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 C12H6Cl3NO3 0 Marvin 26.1 7 2026-09-22 +C11063 InChI InChI=1S/C12H6Cl3NO3/c13-7-5-10(14)12(11(15)6-7)19-9-3-1-8(2-4-9)16(17)18/h1-6H C12H6Cl3NO3 0 Marvin 26.1 7 2026-09-22 +C11063 InChIKey XQNAUQUKWRBODG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11064 SMILE [O-][N+](=O)c1ccc(Oc2ccc(cc2[N+]([O-])=O)C(F)(F)F)cc1 C13H7F3N2O5 0 Marvin 26.1 7 2026-09-22 +C11064 InChI InChI=1S/C13H7F3N2O5/c14-13(15,16)8-1-6-12(11(7-8)18(21)22)23-10-4-2-9(3-5-10)17(19)20/h1-7H C13H7F3N2O5 0 Marvin 26.1 7 2026-09-22 +C11064 InChIKey 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CCOC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O C15H11Cl2NO5 0 Marvin 26.1 7 2026-09-22 +C11068 InChI InChI=1S/C15H11Cl2NO5/c1-2-22-15(19)11-8-10(4-5-13(11)18(20)21)23-14-6-3-9(16)7-12(14)17/h3-8H,2H2,1H3 C15H11Cl2NO5 0 Marvin 26.1 7 2026-09-22 +C11068 InChIKey KIDNVGVZYUJAHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11069 SMILE COC(=O)c1cc(Oc2ccc(F)cc2Cl)ccc1[N+]([O-])=O C14H9ClFNO5 0 Marvin 26.1 7 2026-09-22 +C11069 InChI InChI=1S/C14H9ClFNO5/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(16)6-11(13)15/h2-7H,1H3 C14H9ClFNO5 0 Marvin 26.1 7 2026-09-22 +C11069 InChIKey ROCVQRONLLDHFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11070 SMILE COC(=O)c1cc(Oc2c(F)cc(Cl)cc2Cl)ccc1[N+]([O-])=O C14H8Cl2FNO5 0 Marvin 26.1 7 2026-09-22 +C11070 InChI InChI=1S/C14H8Cl2FNO5/c1-22-14(19)9-6-8(2-3-12(9)18(20)21)23-13-10(16)4-7(15)5-11(13)17/h2-6H,1H3 C14H8Cl2FNO5 0 Marvin 26.1 7 2026-09-22 +C11070 InChIKey VDTUHFXWUUZATR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11071 SMILE CN=C([O-])Oc1ccc(N(C)C)c(C)c1 C11H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C11071 InChI InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)/p-1 C11H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C11071 InChIKey IMIDOCRTMDIQIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11072 SMILE [O-]C(=O)CC1CCCS1 C6H9O2S -1 Marvin 26.1 7 2026-09-22 +C11072 InChI InChI=1S/C6H10O2S/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)/p-1 C6H9O2S -1 Marvin 26.1 7 2026-09-22 +C11072 InChIKey YNFYCBDMMKUYKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11073 SMILE CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12)C(C)C C20H30N2O5S 0 Marvin 26.1 7 2026-09-22 +C11073 InChI InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3 C20H30N2O5S 0 Marvin 26.1 7 2026-09-22 +C11073 InChIKey FYZBOYWSHKHDMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11074 SMILE [O-]C(=O)C1CCCS1 C5H7O2S -1 Marvin 26.1 7 2026-09-22 +C11074 InChI InChI=1S/C5H8O2S/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 C5H7O2S -1 Marvin 26.1 7 2026-09-22 +C11074 InChIKey MZOYMQRKTJRHGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11075 SMILE CCN=C([O-])[C@H](C)OC([O-])=[NH+]c1ccccc1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C11075 InChI InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/p-1/t9-/m0/s1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C11075 InChIKey AMRQXHFXNZFDCH-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +C11076 SMILE CCCCCCCCCCCCC1CCCS1 C16H32S 0 Marvin 26.1 7 2026-09-22 +C11076 InChI InChI=1S/C16H32S/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17-16/h16H,2-15H2,1H3 C16H32S 0 Marvin 26.1 7 2026-09-22 +C11076 InChIKey OGNMSZFPUKYWMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11077 SMILE CCOc1ccc(cc1OCC)[NH+]=C([O-])OC(C)C C14H21NO4 0 Marvin 26.1 7 2026-09-22 +C11077 InChI InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) C14H21NO4 0 Marvin 26.1 7 2026-09-22 +C11077 InChIKey LNJNFVJKDJYTEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11078 SMILE CCOC([O-])=NCCOc1ccc(Oc2ccccc2)cc1 C17H18NO4 -1 Marvin 26.1 7 2026-09-22 +C11078 InChI InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)/p-1 C17H18NO4 -1 Marvin 26.1 7 2026-09-22 +C11078 InChIKey HJUFTIJOISQSKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11079 SMILE CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C C11H18N4O2 0 Marvin 26.1 7 2026-09-22 +C11079 InChI InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 C11H18N4O2 0 Marvin 26.1 7 2026-09-22 +C11079 InChIKey YFGYUFNIOHWBOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11080 SMILE C[NH+](C)C(CSC([O-])=N)CSC([O-])=N C7H14N3O2S2 -1 Marvin 26.1 7 2026-09-22 +C11080 InChI InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)/p-1 C7H14N3O2S2 -1 Marvin 26.1 7 2026-09-22 +C11080 InChIKey IRUJZVNXZWPBMU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11081 SMILE CCCN(CCC)C(=O)SCC C9H19NOS 0 Marvin 26.1 7 2026-09-22 +C11081 InChI InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 C9H19NOS 0 Marvin 26.1 7 2026-09-22 +C11081 InChIKey GUVLYNGULCJVDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11082 SMILE CCCCCCCCCCCC1CCCS1 C15H30S 0 Marvin 26.1 7 2026-09-22 +C11082 InChI InChI=1S/C15H30S/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h15H,2-14H2,1H3 C15H30S 0 Marvin 26.1 7 2026-09-22 +C11082 InChIKey TXCPNHXTBUNQDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11084 SMILE CN(C)C(=O)SCCCCOc1ccccc1 C13H19NO2S 0 Marvin 26.1 7 2026-09-22 +C11084 InChI InChI=1S/C13H19NO2S/c1-14(2)13(15)17-11-7-6-10-16-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3 C13H19NO2S 0 Marvin 26.1 7 2026-09-22 +C11084 InChIKey HMIBKHHNXANVHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11085 SMILE CN(C)C(=O)S(=O)CCCCOc1ccccc1 C13H19NO3S 0 Marvin 26.1 7 2026-09-22 +C11085 InChI InChI=1S/C13H19NO3S/c1-14(2)13(15)18(16)11-7-6-10-17-12-8-4-3-5-9-12/h3-5,8-9H,6-7,10-11H2,1-2H3 C13H19NO3S 0 Marvin 26.1 7 2026-09-22 +C11085 InChIKey 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SMILE ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl C9H6Cl6O3S 0 Marvin 26.1 7 2026-09-22 +C11090 InChI InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2 C9H6Cl6O3S 0 Marvin 26.1 7 2026-09-22 +C11090 InChIKey RDYMFSUJUZBWLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11091 SMILE ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl C4Cl6 0 Marvin 26.1 7 2026-09-22 +C11091 InChI InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10 C4Cl6 0 Marvin 26.1 7 2026-09-22 +C11091 InChIKey RWNKSTSCBHKHTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11092 SMILE [SnH3+].c1nc[nH]n1.[CH]1CCCCC1.[CH]1CCCCC1.[CH]1CCCCC1 C20H39N3Sn 1 Marvin 26.1 7 2026-09-22 +C11092 InChI InChI=1S/3C6H11.C2H3N3.Sn.3H/c3*1-2-4-6-5-3-1;1-3-2-5-4-1;;;;/h3*1H,2-6H2;1-2H,(H,3,4,5);;;;/q;;;;+1;;; C20H39N3Sn 1 Marvin 26.1 7 2026-09-22 +C11092 InChIKey MGSDXQRQHKVAID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11093 SMILE O.[SnH3+].[CH]1CCCCC1.[CH]1CCCCC1.[CH]1CCCCC1 C18H38OSn 1 Marvin 26.1 7 2026-09-22 +C11093 InChI InChI=1S/3C6H11.H2O.Sn.3H/c3*1-2-4-6-5-3-1;;;;;/h3*1H,2-6H2;1H2;;;;/q;;;;+1;;; C18H38OSn 1 Marvin 26.1 7 2026-09-22 +C11093 InChIKey DLRGIKHVWRESGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11094 SMILE CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl C15H14Cl2F3N3O3 0 Marvin 26.1 7 2026-09-22 +C11094 InChI InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 C15H14Cl2F3N3O3 0 Marvin 26.1 7 2026-09-22 +C11094 InChIKey MLKCGVHIFJBRCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11095 SMILE CC1(C)CON(Cc2ccccc2Cl)C1=O C12H14ClNO2 0 Marvin 26.1 7 2026-09-22 +C11095 InChI InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 C12H14ClNO2 0 Marvin 26.1 7 2026-09-22 +C11095 InChIKey KIEDNEWSYUYDSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11096 SMILE Clc1cccc(COc2ccccc2C(=C)n2ccnc2)c1 C18H15ClN2O 0 Marvin 26.1 7 2026-09-22 +C11096 InChI 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InChI=1S/C10H16N2O/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10/h7-9H,1-6H2,(H,11,12)/p+1 C10H17N2O 1 Marvin 26.1 7 2026-09-22 +C11120 InChIKey CQXADFVORZEARL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11121 SMILE CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11121 InChI InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11121 InChIKey STJLVHWMYQXCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11122 SMILE Cc1nn(C)c([O-])c1C(=O)c1ccc(Cl)cc1Cl C12H9Cl2N2O2 -1 Marvin 26.1 7 2026-09-22 +C11122 InChI InChI=1S/C12H10Cl2N2O2/c1-6-10(12(18)16(2)15-6)11(17)8-4-3-7(13)5-9(8)14/h3-5,18H,1-2H3/p-1 C12H9Cl2N2O2 -1 Marvin 26.1 7 2026-09-22 +C11122 InChIKey XMSHRLOQLUNKSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11123 SMILE Cc1nn(C)c(OS(=O)(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)cc1Cl C19H16Cl2N2O4S 0 Marvin 26.1 7 2026-09-22 +C11123 InChI InChI=1S/C19H16Cl2N2O4S/c1-11-4-7-14(8-5-11)28(25,26)27-19-17(12(2)22-23(19)3)18(24)15-9-6-13(20)10-16(15)21/h4-10H,1-3H3 C19H16Cl2N2O4S 0 Marvin 26.1 7 2026-09-22 +C11123 InChIKey ASRAWSBMDXVNLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11124 SMILE CCC[NH+](CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +C11124 InChI InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/p+1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +C11124 InChIKey PUYXTUJWRLOUCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11125 SMILE CC1=NN(C(=O)N1C(F)F)c1cc(NS(C)(=O)=O)c(Cl)cc1Cl C11H10Cl2F2N4O3S 0 Marvin 26.1 7 2026-09-22 +C11125 InChI InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3 C11H10Cl2F2N4O3S 0 Marvin 26.1 7 2026-09-22 +C11125 InChIKey OORLZFUTLGXMEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11126 SMILE CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl C18H24ClN3O 0 Marvin 26.1 7 2026-09-22 +C11126 InChI InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) C18H24ClN3O 0 Marvin 26.1 7 2026-09-22 +C11126 InChIKey ZZYSLNWGKKDOML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11127 SMILE CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-22 +C11127 InChI InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 C14H18ClN3O2 0 Marvin 26.1 7 2026-09-22 +C11127 InChIKey BAZVSMNPJJMILC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11128 SMILE Clc1ccc(cc1)C(=O)n1c(Br)nc(Br)c1Br C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-22 +C11128 InChI InChI=1S/C10H4Br3ClN2O/c11-7-8(12)16(10(13)15-7)9(17)5-1-3-6(14)4-2-5/h1-4H C10H4Br3ClN2O 0 Marvin 26.1 7 2026-09-22 +C11128 InChIKey OTPRLPCKQDZVGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11129 SMILE O=C1Nc2ccccc2C1=O C8H5NO2 0 Marvin 26.1 7 2026-09-22 +C11129 InChI InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11) C8H5NO2 0 Marvin 26.1 7 2026-09-22 +C11129 InChIKey JXDYKVIHCLTXOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11130 SMILE OC1C([O-])=[NH+]c2ccccc12 C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C11130 InChI InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11) C8H7NO2 0 Marvin 26.1 7 2026-09-22 +C11130 InChIKey SGZFJWQQBHYNNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11131 SMILE COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H33O9 -1 Marvin 26.1 7 2026-09-22 +C11131 InChI InChI=1S/C25H34O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,18-22,24,26-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,18-,19-,20-,21+,22-,24+,25-/m0/s1 C25H33O9 -1 Marvin 26.1 7 2026-09-22 +C11131 InChIKey LLCPFVIBUZJITJ-GVEMAFOVSA-M Marvin 26.1 7 2026-09-22 +C11132 SMILE COc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2cc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H31O9 -1 Marvin 26.1 7 2026-09-22 +C11132 InChI InChI=1S/C25H32O9/c1-25-8-7-12-13(15(25)5-6-18(25)26)4-3-11-9-17(16(32-2)10-14(11)12)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h9-10,12-13,15,19-22,24,27-29H,3-8H2,1-2H3,(H,30,31)/p-1/t12-,13+,15-,19-,20-,21+,22-,24+,25-/m0/s1 C25H31O9 -1 Marvin 26.1 7 2026-09-22 +C11132 InChIKey NZTHZDNDYACBSX-FJNWEKAQSA-M Marvin 26.1 7 2026-09-22 +C11133 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CCC2=O C24H29O8 -1 Marvin 26.1 7 2026-09-22 +C11133 InChI InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 C24H29O8 -1 Marvin 26.1 7 2026-09-22 +C11133 InChIKey FJAZVHYPASAQKM-JBAURARKSA-M Marvin 26.1 7 2026-09-22 +C11134 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C25H35O8 -1 Marvin 26.1 7 2026-09-22 +C11134 InChI InChI=1S/C25H36O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h11,14-21,23,27-29H,3-10H2,1-2H3,(H,30,31)/p-1/t14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H35O8 -1 Marvin 26.1 7 2026-09-22 +C11134 InChIKey NIKZPECGCSUSBV-HMAFJQTKSA-M Marvin 26.1 7 2026-09-22 +C11135 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-22 +C11135 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-22 +C11135 InChIKey VFUIRAVTUVCQTF-BSOWLZGZSA-M Marvin 26.1 7 2026-09-22 +C11136 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](CC[C@]34C)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@@H]1CCC2=O C25H37O8 -1 Marvin 26.1 7 2026-09-22 +C11136 InChI InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,13-,14+,15+,16+,18+,19+,20-,21+,23-,24+,25+/m1/s1 C25H37O8 -1 Marvin 26.1 7 2026-09-22 +C11136 InChIKey VFUIRAVTUVCQTF-SDHZCXLISA-M Marvin 26.1 7 2026-09-22 +C11141 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4ccc(O)c(Oc5ccc(C[C@@H]6[NH+](C)CCc7cc(OC)c(Oc(c1O)c23)cc67)cc5)c4 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C11141 InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)16-28-34-24(12-14-38(28)2)19-33(42-4)35(40)36(34)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/p+2/t27-,28-/m0/s1 C36H40N2O6 2 Marvin 26.1 7 2026-09-22 +C11141 InChIKey XGEAUXVPBXUBKN-NSOVKSMOSA-P Marvin 26.1 7 2026-09-22 +C11142 SMILE CS(C)(=O)=O C2H6O2S 0 Marvin 26.1 7 2026-09-22 +C11142 InChI InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 C2H6O2S 0 Marvin 26.1 7 2026-09-22 +C11142 InChIKey HHVIBTZHLRERCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11143 SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-22 +C11143 InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-22 +C11143 InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11144 SMILE COC C2H6O 0 Marvin 26.1 7 2026-09-22 +C11144 InChI InChI=1S/C2H6O/c1-3-2/h1-2H3 C2H6O 0 Marvin 26.1 7 2026-09-22 +C11144 InChIKey LCGLNKUTAGEVQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11145 SMILE CS([O-])(=O)=O CH3O3S -1 Marvin 26.1 7 2026-09-22 +C11145 InChI InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3S -1 Marvin 26.1 7 2026-09-22 +C11145 InChIKey AFVFQIVMOAPDHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11146 SMILE [CH3].[Cl-].[Hg+] CH3ClHg 0 Marvin 26.1 7 2026-09-22 +C11146 InChI InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1 CH3ClHg 0 Marvin 26.1 7 2026-09-22 +C11146 InChIKey BABMCXWQNSQAOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11147 SMILE CF CH3F 0 Marvin 26.1 7 2026-09-22 +C11147 InChI InChI=1S/CH3F/c1-2/h1H3 CH3F 0 Marvin 26.1 7 2026-09-22 +C11147 InChIKey NBVXSUQYWXRMNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11148 SMILE ClC1OC1(Cl)Cl C2HCl3O 0 Marvin 26.1 7 2026-09-22 +C11148 InChI InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H C2HCl3O 0 Marvin 26.1 7 2026-09-22 +C11148 InChIKey CMMXCVYESRODNH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11149 SMILE [O-]C(=O)C(Cl)Cl C2HCl2O2 -1 Marvin 26.1 7 2026-09-22 +C11149 InChI InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HCl2O2 -1 Marvin 26.1 7 2026-09-22 +C11149 InChIKey JXTHNDFMNIQAHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11150 SMILE [O-]C(=O)C(Cl)(Cl)Cl C2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +C11150 InChI InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)/p-1 C2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +C11150 InChIKey YNJBWRMUSHSURL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11151 SMILE [Hg+].CC([O-])=O.[c]1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 +C11151 InChI InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 +C11151 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11152 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-22 +C11152 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-22 +C11152 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11153 SMILE COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](OC2O[C@@H]3COC(O[C@H]3[C@H](O)[C@H]2O)c2cccs2)c2cc3OCOc3cc12 C32H32O13S 0 Marvin 26.1 7 2026-09-22 +C11153 InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31?,32?/m0/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-22 +C11153 InChIKey NRUKOCRGYNPUPR-ZVYBSHBNSA-N Marvin 26.1 7 2026-09-22 +C11154 SMILE COc1cc(NCc2ccc3NC(=[NH2+])NC(=[NH2+])c3c2C)cc(OC)c1OC C19H25N5O3 2 Marvin 26.1 7 2026-09-22 +C11154 InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)/p+2 C19H25N5O3 2 Marvin 26.1 7 2026-09-22 +C11154 InChIKey NOYPYLRCIDNJJB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C11155 SMILE CCCOC(=O)c1cc(O)c(O)c(O)c1 C10H12O5 0 Marvin 26.1 7 2026-09-22 +C11155 InChI InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3 C10H12O5 0 Marvin 26.1 7 2026-09-22 +C11155 InChIKey ZTHYODDOHIVTJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11156 SMILE CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-22 +C11156 InChI InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 C14H16ClN3O2 0 Marvin 26.1 7 2026-09-22 +C11156 InChIKey WURBVZBTWMNKQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11158 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4c(C[NH+](C)C)c(O)ccc4nc13)C2=O C23H24N3O5 1 Marvin 26.1 7 2026-09-22 +C11158 InChI InChI=1S/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/p+1/t23-/m0/s1 C23H24N3O5 1 Marvin 26.1 7 2026-09-22 +C11158 InChIKey UCFGDBYHRUNTLO-QHCPKHFHSA-O Marvin 26.1 7 2026-09-22 +C11159 SMILE [Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-22 +C11159 InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-22 +C11159 InChIKey ISWQCIVKKSOKNN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11160 SMILE CN(C)C(=S)SSC(=S)N(C)C C6H12N2S4 0 Marvin 26.1 7 2026-09-22 +C11160 InChI InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3 C6H12N2S4 0 Marvin 26.1 7 2026-09-22 +C11160 InChIKey KUAZQDVKQLNFPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11161 SMILE [Br-].CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20BrN3 0 Marvin 26.1 7 2026-09-22 +C11161 InChI InChI=1S/C21H19N3.BrH/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14;/h3-13,23H,2,22H2,1H3;1H C21H20BrN3 0 Marvin 26.1 7 2026-09-22 +C11161 InChIKey ZMMJGEGLRURXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11162 SMILE COc1cc(ccc1O)[C@H]1Oc2cc(cc(OC)c2O[C@@H]1CO)C1=CC(=O)c2c(O)cc([O-])cc2O1 C26H21O10 -1 Marvin 26.1 7 2026-09-22 +C11162 InChI InChI=1S/C26H22O10/c1-32-19-5-12(3-4-15(19)29)25-23(11-27)36-26-21(33-2)6-13(7-22(26)35-25)18-10-17(31)24-16(30)8-14(28)9-20(24)34-18/h3-10,23,25,27-30H,11H2,1-2H3/p-1/t23-,25-/m1/s1 C26H21O10 -1 Marvin 26.1 7 2026-09-22 +C11162 InChIKey NIOAGUZTTGFPGK-ILBGXUMGSA-M Marvin 26.1 7 2026-09-22 +C11163 SMILE COc1ccccc1NC([O-])=[NH+]c1ccc2ccccc2c1 C18H16N2O2 0 Marvin 26.1 7 2026-09-22 +C11163 InChI InChI=1S/C18H16N2O2/c1-22-17-9-5-4-8-16(17)20-18(21)19-15-11-10-13-6-2-3-7-14(13)12-15/h2-12H,1H3,(H2,19,20,21) C18H16N2O2 0 Marvin 26.1 7 2026-09-22 +C11163 InChIKey ISADADAHPHHLEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11164 SMILE Clc1cccc([N-]N=C(C#N)C#N)c1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-22 +C11164 InChI InChI=1S/C9H4ClN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4H/q-1 C9H4ClN4 -1 Marvin 26.1 7 2026-09-22 +C11164 InChIKey ZQESNIMXKSFCPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11165 SMILE C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-] C11H13O2S -1 Marvin 26.1 7 2026-09-22 +C11165 InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/p-1/b7-6+/t11-/m1/s1 C11H13O2S -1 Marvin 26.1 7 2026-09-22 +C11165 InChIKey SYQNUQSGEWNWKV-XUIVZRPNSA-M Marvin 26.1 7 2026-09-22 +C11166 SMILE [Na+].CCCCCCCCCCCCOS([O-])(=O)=O C12H25NaO4S 0 Marvin 26.1 7 2026-09-22 +C11166 InChI InChI=1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1 C12H25NaO4S 0 Marvin 26.1 7 2026-09-22 +C11166 InChIKey DBMJMQXJHONAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11168 SMILE COc1cc2CCN3CC(CC(C)C)C(=O)CC3c2cc1OC C19H27NO3 0 Marvin 26.1 7 2026-09-22 +C11168 InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3 C19H27NO3 0 Marvin 26.1 7 2026-09-22 +C11168 InChIKey MKJIEFSOBYUXJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11169 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-22 +C11169 InChI InChI=1S/C9H8N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2/q-1 C9H8N3O2S2 -1 Marvin 26.1 7 2026-09-22 +C11169 InChIKey NAOYTQXEYUKHJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11170 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-22 +C11170 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-22 +C11170 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-22 +C11171 SMILE [Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39NaO4 0 Marvin 26.1 7 2026-09-22 +C11171 InChI InChI=1S/C24H40O4.Na/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1 C24H39NaO4 0 Marvin 26.1 7 2026-09-22 +C11171 InChIKey FHHPUSMSKHSNKW-SMOYURAASA-M Marvin 26.1 7 2026-09-22 +C11172 SMILE CC[NH+]=C1NC(N=C(Cl)[N-]1)=[NH+]CC C7H13ClN5 1 Marvin 26.1 7 2026-09-22 +C11172 InChI InChI=1S/C7H11ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H-,9,10,11,12,13)/q-1/p+2 C7H13ClN5 1 Marvin 26.1 7 2026-09-22 +C11172 InChIKey CCGQCYFGSYSRJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C11173 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O)cc12 C22H20N2O5 0 Marvin 26.1 7 2026-09-22 +C11173 InChI InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1 C22H20N2O5 0 Marvin 26.1 7 2026-09-22 +C11173 InChIKey FJHBVJOVLFPMQE-QFIPXVFZSA-N Marvin 26.1 7 2026-09-22 +C11174 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +C11174 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +C11174 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-22 +C11175 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-22 +C11175 InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-22 +C11175 InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +C11177 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +C11177 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +C11177 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11178 SMILE [O-]c1ccc2c(OC3=CC(=O)C=CC3=[N+]2[O-])c1 C12H6NO4 -1 Marvin 26.1 7 2026-09-22 +C11178 InChI InChI=1S/C12H7NO4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6,14H/p-1 C12H6NO4 -1 Marvin 26.1 7 2026-09-22 +C11178 InChIKey PLXBWHJQWKZRKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11179 SMILE [Cl-].CN(C)c1ccc2cc3ccc(cc3[o+]c2c1)N(C)C C17H19ClN2O 0 Marvin 26.1 7 2026-09-22 +C11179 InChI InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-22 +C11179 InChIKey INCIMLINXXICKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11180 SMILE Cc1cc(C)nc(Nc2ccccc2)n1 C12H13N3 0 Marvin 26.1 7 2026-09-22 +C11180 InChI InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15) C12H13N3 0 Marvin 26.1 7 2026-09-22 +C11180 InChIKey ZLIBICFPKPWGIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11181 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-22 +C11181 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-22 +C11181 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11182 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-22 +C11182 InChI InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-22 +C11182 InChIKey TVLSRXXIMLFWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11184 SMILE OP([O-])(=O)COCCn1cnc2c1[N-]C(=[NH2+])N=C2[O-] C8H10N5O5P -2 Marvin 26.1 7 2026-09-22 +C11184 InChI InChI=1S/C8H11N5O5P/c9-8-11-6-5(7(14)12-8)10-3-13(6)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H4-,9,11,12,14,15,16,17)/q-1/p-1 C8H10N5O5P -2 Marvin 26.1 7 2026-09-22 +C11184 InChIKey CABOICVXCIVFGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11185 SMILE OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl C17H12ClFN2O 0 Marvin 26.1 7 2026-09-22 +C11185 InChI InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H C17H12ClFN2O 0 Marvin 26.1 7 2026-09-22 +C11185 InChIKey SAPGTCDSBGMXCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11186 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-22 +C11186 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-22 +C11186 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-22 +C11188 SMILE CCCCN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C11188 InChI InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17) C12H16Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C11188 InChIKey CCGPUGMWYLICGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11189 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-22 +C11189 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-22 +C11189 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11190 SMILE [Cl-].COC(=O)c1ccccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc12 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-22 +C11190 InChI InChI=1S/C21H17N2O3.ClH/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20;/h2-11H,22-23H2,1H3;1H/q+1;/p-1 C21H17ClN2O3 0 Marvin 26.1 7 2026-09-22 +C11190 InChIKey TUFFYSFVSYUHPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11191 SMILE OCC[NH+]1CCN(CC\C=C2\c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 C23H26F3N2OS 1 Marvin 26.1 7 2026-09-22 +C11191 InChI InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/p+1/b18-5- C23H26F3N2OS 1 Marvin 26.1 7 2026-09-22 +C11191 InChIKey NJMYODHXAKYRHW-DVZOWYKESA-O Marvin 26.1 7 2026-09-22 +C11193 SMILE CC(C)[NH2+]C[C@@H](O)COc1cccc2ccccc12 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C11193 InChI InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3/p+1/t14-/m1/s1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C11193 InChIKey AQHHHDLHHXJYJD-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +C11194 SMILE [Cl-].[Cl-].CC1COCC(C)N1C(=O)C[n+]1ccc(cc1)-c1cc[n+](CC(=O)N2C(C)COCC2C)cc1 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +C11194 InChI InChI=1S/C26H36N4O4.2ClH/c1-19-15-33-16-20(2)29(19)25(31)13-27-9-5-23(6-10-27)24-7-11-28(12-8-24)14-26(32)30-21(3)17-34-18-22(30)4;;/h5-12,19-22H,13-18H2,1-4H3;2*1H/q+2;;/p-2 C26H36Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +C11194 InChIKey LVPGGWVHPIAEMC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11195 SMILE OCC[NH2+]CCNc1ccc(NCC[NH2+]CCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 C22H30N4O6 2 Marvin 26.1 7 2026-09-22 +C11195 InChI InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2/p+2 C22H30N4O6 2 Marvin 26.1 7 2026-09-22 +C11195 InChIKey KKZJGLLVHKMTCM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C11196 SMILE CS\C(C)=N\OC([O-])=NC C5H9N2O2S -1 Marvin 26.1 7 2026-09-22 +C11196 InChI InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/p-1/b7-4+ C5H9N2O2S -1 Marvin 26.1 7 2026-09-22 +C11196 InChIKey UHXUZOCRWCRNSJ-QPJJXVBHSA-M Marvin 26.1 7 2026-09-22 +C11198 SMILE CCC(C)C(N=C([O-])C[NH3+])C([O-])=NCC([O-])=NC(C)C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCC[NH3+])C([O-])=NC(C(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)O)C([O-])=NC(C(C)O)C([O-])=NCC([O-])=NC(CC(C)C)C(=O)N1CCCC1C([O-])=NC(C)C([O-])=NC(CC(C)C)C([O-])=NC(C(C)CC)C([O-])=NC(CO)C([O-])=NC(Cc1c[nH]c2ccccc12)C([O-])=NC(C(C)CC)C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCCC[NH3+])C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(CCC([O-])=N)C([O-])=NC(CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-22 +C11198 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21 C131H208N39O31 -21 Marvin 26.1 7 2026-09-22 +C11198 InChIKey VDXZNPDIRNWWCW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +C11199 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3cccc4CCCc34)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-22 +C11199 InChI InChI=1S/C22H22N6O5S2/c1-33-26-15(13-10-35-22(23)24-13)18(29)25-16-19(30)28-17(21(31)32)12(9-34-20(16)28)8-27-7-3-5-11-4-2-6-14(11)27/h3,5,7,10,16,20H,2,4,6,8-9H2,1H3,(H3-,23,24,25,29,31,32)/b26-15-/t16-,20-/m1/s1 C22H22N6O5S2 0 Marvin 26.1 7 2026-09-22 +C11199 InChIKey DKOQGJHPHLTOJR-WHRDSVKCSA-N Marvin 26.1 7 2026-09-22 +C11200 SMILE [O-]C1=NC2=C(CCC2)C(=O)N1C1CCCCC1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-22 +C11200 InChI InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17)/p-1 C13H17N2O2 -1 Marvin 26.1 7 2026-09-22 +C11200 InChIKey ZTMKADLOSYKWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11201 SMILE [Cl-].CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(c3)C(N)=[NH2+])ccc2c2ccc(N)cc12 C28H27ClN7 1 Marvin 26.1 7 2026-09-22 +C11201 InChI InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H/p+1 C28H27ClN7 1 Marvin 26.1 7 2026-09-22 +C11201 InChIKey QNZJTSGALAVCLH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11202 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]34CCC(CC3)(CC4)C([O-])=N)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C21H23N8O6S2 -3 Marvin 26.1 7 2026-09-22 +C11202 InChI InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)/p-3/b26-11-/t12-,17-,21?,29?/m1/s1 C21H24N8O6S2 -2 Marvin 26.1 7 2026-09-22 +C11202 InChIKey JUVHVMCKLDZLGN-TVNFHGJBSA-K Marvin 26.1 7 2026-09-22 +C11203 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccn4ncccc34)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C19H15N9O5S2 -2 Marvin 26.1 7 2026-09-22 +C11203 InChI InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/p-2/b24-11-/t12-,17-/m1/s1 C19H16N9O5S2 -1 Marvin 26.1 7 2026-09-22 +C11203 InChIKey QDUIJCOKQCCXQY-WHJQOFBOSA-L Marvin 26.1 7 2026-09-22 +C11206 SMILE [O-]S([O-])(=O)=O.CNc1ccc(O)cc1.CNc1ccc(O)cc1 C14H18N2O6S -2 Marvin 26.1 7 2026-09-22 +C11206 InChI InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)/p-2 C14H18N2O6S -2 Marvin 26.1 7 2026-09-22 +C11206 InChIKey ZVNPWFOVUDMGRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11207 SMILE CCCCC(Cn1cc[nH+]c1)(C#N)c1ccccc1 C16H20N3 1 Marvin 26.1 7 2026-09-22 +C11207 InChI InChI=1S/C16H19N3/c1-2-3-9-16(12-17,13-19-11-10-18-14-19)15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,13H2,1H3/p+1 C16H20N3 1 Marvin 26.1 7 2026-09-22 +C11207 InChIKey OQOULEWDDRNBSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11208 SMILE CC(C)N=C([O-])N1CC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-22 +C11208 InChI InChI=1S/C13H13Cl2N3O3/c1-7(2)16-12(20)17-6-11(19)18(13(17)21)10-4-8(14)3-9(15)5-10/h3-5,7H,6H2,1-2H3,(H,16,20)/p-1 C13H12Cl2N3O3 -1 Marvin 26.1 7 2026-09-22 +C11208 InChIKey ONUFESLQCSAYKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11210 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CN3C=CC(=[NH2+])N3CCO)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-22 +C11210 InChI InChI=1S/C19H22N8O6S2/c1-33-24-12(10-8-35-19(21)22-10)15(29)23-13-16(30)27-14(18(31)32)9(7-34-17(13)27)6-25-3-2-11(20)26(25)4-5-28/h2-3,8,13,17,20,28H,4-7H2,1H3,(H2,21,22)(H,23,29)(H,31,32)/b20-11?,24-12-/t13-,17-/m1/s1 C19H22N8O6S2 0 Marvin 26.1 7 2026-09-22 +C11210 InChIKey ZINFAXPQMLDEEJ-GFVOIPPFSA-N Marvin 26.1 7 2026-09-22 +C11212 SMILE CC1=C(C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1)C(=O)OCc1ccncc1 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-22 +C11212 InChI InChI=1S/C26H27N3O4S2/c1-16-21(25(30)32-14-19-4-8-27-9-5-19)23(24-18(3)34-12-13-35-24)22(17(2)29-16)26(31)33-15-20-6-10-28-11-7-20/h4-11,23,29H,12-15H2,1-3H3 C26H27N3O4S2 0 Marvin 26.1 7 2026-09-22 +C11212 InChIKey WKCXIRURXIDOND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11213 SMILE C\C=C\C[C@@H](C)C(=O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](N=C1[O-])C(C)C)C(C)C C63H107N11O12 -4 Marvin 26.1 7 2026-09-22 +C11213 InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/p-4/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1 C63H107N11O12 -4 Marvin 26.1 7 2026-09-22 +C11213 InChIKey YJDYDFNKCBANTM-QCWCSKBGSA-J Marvin 26.1 7 2026-09-22 +C11214 SMILE NNC(S)=NN CH6N4S 0 Marvin 26.1 7 2026-09-22 +C11214 InChI InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) CH6N4S 0 Marvin 26.1 7 2026-09-22 +C11214 InChIKey LJTFFORYSFGNCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11215 SMILE O[As]([O-])([O-])=O HAsO4 -2 Marvin 26.1 7 2026-09-22 +C11215 InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 HAsO4 -2 Marvin 26.1 7 2026-09-22 +C11215 InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11216 SMILE CCCCCCCCCCCCCC[N+](C)(C)CCCS([O-])(=O)=O C19H41NO3S 0 Marvin 26.1 7 2026-09-22 +C11216 InChI InChI=1S/C19H41NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20(2,3)18-16-19-24(21,22)23/h4-19H2,1-3H3 C19H41NO3S 0 Marvin 26.1 7 2026-09-22 +C11216 InChIKey BHATUINFZWUDIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11217 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +C11217 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +C11217 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11218 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-22 +C11218 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-22 +C11218 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-22 +C11219 SMILE [O-][N+]([O-])=O.Clc1ccc(C(Cn2cc[nH+]c2)OCC=C)c(Cl)c1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-22 +C11219 InChI InChI=1S/C14H14Cl2N2O.NO3/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16;2-1(3)4/h2-6,8,10,14H,1,7,9H2;/q;-1/p+1 C14H15Cl2N3O4 0 Marvin 26.1 7 2026-09-22 +C11219 InChIKey MPWYVPDJUQKMQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11221 SMILE COC(=O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCSC)N=C[O-] C22H30N3O5S -3 Marvin 26.1 7 2026-09-22 +C11221 InChI InChI=1S/C22H33N3O5S/c1-15(2)12-18(24-20(27)17(23-14-26)10-11-31-4)21(28)25-19(22(29)30-3)13-16-8-6-5-7-9-16/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,23,26)(H,24,27)(H,25,28)/p-3/t17-,18-,19-/m0/s1 C22H30N3O5S -3 Marvin 26.1 7 2026-09-22 +C11221 InChIKey FTDSTRQDCPIBEG-FHWLQOOXSA-K Marvin 26.1 7 2026-09-22 +C11222 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-22 +C11222 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-22 +C11222 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-22 +C11223 SMILE [Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S C9H18FeN3S6 0 Marvin 26.1 7 2026-09-22 +C11223 InChI InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3 C9H18FeN3S6 0 Marvin 26.1 7 2026-09-22 +C11223 InChIKey WHDGWKAJBYRJJL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11224 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-22 +C11224 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-22 +C11224 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11225 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-22 +C11225 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-22 +C11225 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-22 +C11226 SMILE OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C11226 InChI InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C11226 InChIKey NHOWDZOIZKMVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11227 SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +C11227 InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +C11227 InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C11228 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2O C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C11228 InChI InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 C23H31Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C11228 InChIKey FRPJXPJMRWBBIH-RBRWEJTLSA-N Marvin 26.1 7 2026-09-22 +C11229 SMILE Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl C17H13ClFN3O 0 Marvin 26.1 7 2026-09-22 +C11229 InChI InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1 C17H13ClFN3O 0 Marvin 26.1 7 2026-09-22 +C11229 InChIKey ZMYFCFLJBGAQRS-IAGOWNOFSA-N Marvin 26.1 7 2026-09-22 +C11230 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-22 +C11230 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22-,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-22 +C11230 InChIKey AOJJSUZBOXZQNB-VTZDEGQISA-O Marvin 26.1 7 2026-09-22 +C11231 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](N=C([O-])OC(C)(C)C)c3ccccc3)C(C)=C([C@@H](O)C1=O)C2(C)C C43H52NO14 -1 Marvin 26.1 7 2026-09-22 +C11231 InChI InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/p-1/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 C43H52NO14 -1 Marvin 26.1 7 2026-09-22 +C11231 InChIKey ZDZOTLJHXYCWBA-VCVYQWHSSA-M Marvin 26.1 7 2026-09-22 +C11232 SMILE [O-]C(NNc1ccccc1)=[NH+]Nc1ccccc1 C13H14N4O 0 Marvin 26.1 7 2026-09-22 +C11232 InChI InChI=1S/C13H14N4O/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18) C13H14N4O 0 Marvin 26.1 7 2026-09-22 +C11232 InChIKey KSPIHGBHKVISFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11233 SMILE COC(=O)c1ccccc1C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-22 +C11233 InChI InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-22 +C11233 InChIKey NIQCNGHVCWTJSM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11234 SMILE C[NH+]1CCN(CC1)c1cc2N(C=C(C([O-])=O)C(=O)c2cc1F)c1ccc(F)cc1 C21H19F2N3O3 0 Marvin 26.1 7 2026-09-22 +C11234 InChI InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29) C21H19F2N3O3 0 Marvin 26.1 7 2026-09-22 +C11234 InChIKey NOCJXYPHIIZEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11235 SMILE CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C11235 InChI InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3 C15H19Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C11235 InChIKey URDNHJIVMYZFRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11236 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCC[NH+]1CCC(CC1)(c1ccccc1)c1ccccc1 C36H40N3O6 1 Marvin 26.1 7 2026-09-22 +C11236 InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,37H,11,18-23H2,1-3H3/p+1 C36H40N3O6 1 Marvin 26.1 7 2026-09-22 +C11236 InChIKey SVJMLYUFVDMUHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11237 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O8 -1 Marvin 26.1 7 2026-09-22 +C11237 InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +C11237 InChIKey MTKNDAQYHASLID-QXYWQCSFSA-M Marvin 26.1 7 2026-09-22 +C11238 SMILE C[NH+](C)CCCn1cc(C2=C(C([O-])=NC2=O)c2c[nH]c3ccccc23)c2ccccc12 C25H24N4O2 0 Marvin 26.1 7 2026-09-22 +C11238 InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31) C25H24N4O2 0 Marvin 26.1 7 2026-09-22 +C11238 InChIKey QMGUOJYZJKLOLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11239 SMILE CN(C)C(=O)CCSC(SCCC([O-])=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-22 +C11239 InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/p-1/b10-6+ C26H26ClN2O3S2 -1 Marvin 26.1 7 2026-09-22 +C11239 InChIKey AXUZQJFHDNNPFG-UXBLZVDNSA-M Marvin 26.1 7 2026-09-22 +C11240 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN3CCSc1c23)C([O-])=O C17H18FN3O3S 0 Marvin 26.1 7 2026-09-22 +C11240 InChI InChI=1S/C17H18FN3O3S/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24/h8-9H,2-7H2,1H3,(H,23,24) C17H18FN3O3S 0 Marvin 26.1 7 2026-09-22 +C11240 InChIKey NJCJBUHJQLFDSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11242 SMILE [Mg++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77MgN4O6 3 Marvin 26.1 7 2026-09-22 +C11242 InChI InChI=1S/C55H76N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77MgN4O6 3 Marvin 26.1 7 2026-09-22 +C11242 InChIKey OUXZONITYAKFCL-KZXWMCSVSA-O Marvin 26.1 7 2026-09-22 +C11243 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])[C@H](C)\C4=C\C C55H75MgN4O6 3 Marvin 26.1 7 2026-09-22 +C11243 InChI InChI=1S/C55H74N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h13,25,27-32,34-35,40,51,58,60H,14-24,26H2,1-12H3;/q;+2/p+1/b33-25+,39-13-,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,40+,51-;/m1./s1 C55H75MgN4O6 3 Marvin 26.1 7 2026-09-22 +C11243 InChIKey HMFNUMOFEQZGCR-AMWJYYLKSA-O Marvin 26.1 7 2026-09-22 +C11244 SMILE CC(O)c1c(C)c2c([*])c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)C([*])C6[*] C44H48MgN4O4R4 0 Marvin 26.1 7 2026-09-22 +C11245 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C35H39O19 -1 Marvin 26.1 7 2026-09-22 +C11245 InChI InChI=1S/C35H40O19/c1-11-46-9-20-30(50-11)25(38)27(40)34(51-20)52-28-14-7-17-16(48-10-49-17)6-13(14)21(22-15(28)8-47-33(22)43)12-4-18(44-2)29(19(5-12)45-3)53-35-26(39)23(36)24(37)31(54-35)32(41)42/h4-7,11,15,20-28,30-31,34-40H,8-10H2,1-3H3,(H,41,42)/p-1/t11-,15+,20-,21-,22+,23+,24+,25-,26-,27-,28-,30-,31+,34+,35-/m1/s1 C35H39O19 -1 Marvin 26.1 7 2026-09-22 +C11245 InChIKey URCVASXWNJQAEH-HDWVWLDDSA-M Marvin 26.1 7 2026-09-22 +C11246 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H46O10 -2 Marvin 26.1 7 2026-09-22 +C11246 InChI InChI=1S/C30H48O10/c1-14(4-7-22(32)33)17-5-6-18-16-13-21(39-28-25(36)23(34)24(35)26(40-28)27(37)38)20-12-15(31)8-10-30(20,3)19(16)9-11-29(17,18)2/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/p-2/t14-,15-,16+,17-,18+,19+,20+,21+,23+,24+,25-,26+,28-,29-,30-/m1/s1 C30H46O10 -2 Marvin 26.1 7 2026-09-22 +C11246 InChIKey MAXKTGFGXCXJFY-HHUAQUJWSA-L Marvin 26.1 7 2026-09-22 +C11248 SMILE [NH3+][C@@H]1CN(CC11CC1)c1c(F)cc2C(=O)C(=CN(C3C[C@@H]3F)c2c1Cl)C([O-])=O C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-22 +C11248 InChI InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12?,13+/m0/s1 C19H18ClF2N3O3 0 Marvin 26.1 7 2026-09-22 +C11248 InChIKey PNUZDKCDAWUEGK-RDWQBYKPSA-N Marvin 26.1 7 2026-09-22 +C11249 SMILE C1CCCCC1 C6H12 0 Marvin 26.1 7 2026-09-22 +C11249 InChI InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 C6H12 0 Marvin 26.1 7 2026-09-22 +C11249 InChIKey XDTMQSROBMDMFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11250 SMILE C[NH2+]C1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C12 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C11250 InChI InChI=1S/C21H25NO5/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-17(24-2)16(23)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3/p+1 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C11250 InChIKey NNJPGOLRFBJNIW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-22 +C11251 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-22 +C11251 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-22 +C11252 SMILE COc1cc(Cl)c(OC)cc1Cl C8H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +C11252 InChI InChI=1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3 C8H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +C11252 InChIKey PFIADAMVCJPXSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11253 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-22 +C11253 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-22 +C11253 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-22 +C11254 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +C11254 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21-/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +C11254 InChIKey DGQLVPJVXFOQEV-NGOCYOHBSA-M Marvin 26.1 7 2026-09-22 +C11255 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-22 +C11255 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-22 +C11255 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11256 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-22 +C11256 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-22 +C11256 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-22 +C11257 SMILE CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)Cc1cc2c(Oc3cc(OC(C)=O)c(CN(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)cc3C22OC(=O)c3ccccc23)cc1OC(C)=O C46H46N2O23 0 Marvin 26.1 7 2026-09-22 +C11257 InChI InChI=1S/C46H46N2O23/c1-25(49)60-21-64-41(55)17-47(18-42(56)65-22-61-26(2)50)15-31-11-35-39(13-37(31)68-29(5)53)70-40-14-38(69-30(6)54)32(12-36(40)46(35)34-10-8-7-9-33(34)45(59)71-46)16-48(19-43(57)66-23-62-27(3)51)20-44(58)67-24-63-28(4)52/h7-14H,15-24H2,1-6H3 C46H46N2O23 0 Marvin 26.1 7 2026-09-22 +C11257 InChIKey BQRGNLJZBFXNCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11258 SMILE CC(C)(C)C(O)C(Oc1ccc(cc1)-c1ccccc1)n1cncn1 C20H23N3O2 0 Marvin 26.1 7 2026-09-22 +C11258 InChI InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3 C20H23N3O2 0 Marvin 26.1 7 2026-09-22 +C11258 InChIKey VGPIBGGRCVEHQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11259 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C11259 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-22 +C11259 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-22 +C11260 SMILE CC([NH3+])(CO)CO C4H12NO2 1 Marvin 26.1 7 2026-09-22 +C11260 InChI InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3/p+1 C4H12NO2 1 Marvin 26.1 7 2026-09-22 +C11260 InChIKey UXFQFBNBSPQBJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11261 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-22 +C11261 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-22 +C11261 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11262 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N)N=C1[O-] C8H11N4O5 -1 Marvin 26.1 7 2026-09-22 +C11262 InChI InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/p-1/t3-,4-,5-,6-/m1/s1 C8H11N4O5 -1 Marvin 26.1 7 2026-09-22 +C11262 InChIKey NMUSYJAQQFHJEW-KVTDHHQDSA-M Marvin 26.1 7 2026-09-22 +C11263 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-22 +C11263 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-22 +C11263 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11264 SMILE [O-]c1ccc2C(=O)C=C(Oc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-22 +C11264 InChI InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-22 +C11264 InChIKey MQGPSCMMNJKMHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11265 SMILE Nc1ncnc2n(nnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C9H12N6O4 0 Marvin 26.1 7 2026-09-22 +C11265 InChI InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1 C9H12N6O4 0 Marvin 26.1 7 2026-09-22 +C11265 InChIKey OAUKGFJQZRGECT-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +C11266 SMILE Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc12 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-22 +C11266 InChI InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 C10H12BrN5O4 0 Marvin 26.1 7 2026-09-22 +C11266 InChIKey VJUPMOPLUQHMLE-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +C11268 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(SC3Cn4cnc[n+]4C3)=C(N2C1=O)C([O-])=O C15H18N4O4S 0 Marvin 26.1 7 2026-09-22 +C11268 InChI InChI=1S/C15H18N4O4S/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)24-9-3-17-5-16-6-18(17)4-9/h5-11,20H,3-4H2,1-2H3/t7-,8-,10-,11-/m1/s1 C15H18N4O4S 0 Marvin 26.1 7 2026-09-22 +C11268 InChIKey MRMBZHPJVKCOMA-YJFSRANCSA-N Marvin 26.1 7 2026-09-22 +C11269 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-22 +C11269 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3 C43H46N7O10 -3 Marvin 26.1 7 2026-09-22 +C11269 InChIKey FEPMHVLSLDOMQC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11271 SMILE CCCCCC C6H14 0 Marvin 26.1 7 2026-09-22 +C11271 InChI InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 C6H14 0 Marvin 26.1 7 2026-09-22 +C11271 InChIKey VLKZOEOYAKHREP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11272 SMILE Fc1ccccc1 C6H5F 0 Marvin 26.1 7 2026-09-22 +C11272 InChI InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H C6H5F 0 Marvin 26.1 7 2026-09-22 +C11272 InChIKey PYLWMHQQBFSUBP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11273 SMILE [Cl-].Nc1ccc2cc3ccc(N)cc3[nH+]c2c1.C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C27H26ClN6 1 Marvin 26.1 7 2026-09-22 +C11273 InChI InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H/p+1 C27H26ClN6 1 Marvin 26.1 7 2026-09-22 +C11273 InChIKey PEJLNXHANOHNSU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11274 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-22 +C11274 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-22 +C11274 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11275 SMILE [Br-].CCCCCCCCCCCCCCCC[N+](C)(C)C C19H42BrN 0 Marvin 26.1 7 2026-09-22 +C11275 InChI InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1 C19H42BrN 0 Marvin 26.1 7 2026-09-22 +C11275 InChIKey LZZYPRNAOMGNLH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11276 SMILE [Cl-].CC1=NC=C(CN=C([O-])N(CCCl)N=O)C(=[NH2+])N1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-22 +C11276 InChI InChI=1S/C9H13ClN6O2.ClH/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10;/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14);1H/p-1 C9H13Cl2N6O2 -1 Marvin 26.1 7 2026-09-22 +C11276 InChIKey KPMKNHGAPDCYLP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11277 SMILE Nc1ncnc2n(CCOCP(O)([O-])=O)cnc12 C8H11N5O4P -1 Marvin 26.1 7 2026-09-22 +C11277 InChI InChI=1S/C8H12N5O4P/c9-7-6-8(11-3-10-7)13(4-12-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H2,9,10,11)(H2,14,15,16)/p-1 C8H11N5O4P -1 Marvin 26.1 7 2026-09-22 +C11277 InChIKey SUPKOOSCJHTBAH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11278 SMILE COc1cc2OC3O[C@@H](SCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@H](O)C3c2c2OC(=O)C3=C(CCC3=O)c12 C27H26N3O13S -3 Marvin 26.1 7 2026-09-22 +C11278 InChI InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)34)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/p-3/t10?,11?,20?,21-,26?,27+/m1/s1 C27H26N3O13S -3 Marvin 26.1 7 2026-09-22 +C11278 InChIKey LYDBAPNRLUDIAS-NCQSKUNESA-K Marvin 26.1 7 2026-09-22 +C11279 SMILE [Br-].CCCCCCCCCCCCCC[N+](C)(C)C C17H38BrN 0 Marvin 26.1 7 2026-09-22 +C11279 InChI InChI=1S/C17H38N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;/h5-17H2,1-4H3;1H/q+1;/p-1 C17H38BrN 0 Marvin 26.1 7 2026-09-22 +C11279 InChIKey CXRFDZFCGOPDTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11280 SMILE CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C([O-])=NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(N=C([O-])C(C(C)C)[NH+](C)C)C(C)C C42H67N6O6S -1 Marvin 26.1 7 2026-09-22 +C11280 InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/p-1 C42H67N6O6S -1 Marvin 26.1 7 2026-09-22 +C11280 InChIKey OFDNQWIFNXBECV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11281 SMILE COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 C14H20NO4 1 Marvin 26.1 7 2026-09-22 +C11281 InChI InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/p+1/t12-,13+,14+/m1/s1 C14H20NO4 1 Marvin 26.1 7 2026-09-22 +C11281 InChIKey YKJYKKNCCRKFSL-RDBSUJKOSA-O Marvin 26.1 7 2026-09-22 +C11282 SMILE CCOC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)C(=O)OCCNC(=O)c1ccc(cc1)N=[N+]=[N-] C27H26F3N5O5 0 Marvin 26.1 7 2026-09-22 +C11282 InChI InChI=1S/C27H26F3N5O5/c1-4-39-25(37)21-15(2)33-16(3)22(23(21)19-7-5-6-8-20(19)27(28,29)30)26(38)40-14-13-32-24(36)17-9-11-18(12-10-17)34-35-31/h5-12,23,33H,4,13-14H2,1-3H3,(H,32,36) C27H26F3N5O5 0 Marvin 26.1 7 2026-09-22 +C11282 InChIKey SWMHKFTXBOJETC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11283 SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +C11283 InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +C11283 InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11284 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +C11284 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +C11284 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11285 SMILE CCCCCCCCCCCCC[NH+]1CC(C)OC(C)C1 C19H40NO 1 Marvin 26.1 7 2026-09-22 +C11285 InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/p+1 C19H40NO 1 Marvin 26.1 7 2026-09-22 +C11285 InChIKey YTOPFCCWCSOHFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11288 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C11288 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(32-23-19(28)17(26)18(27)20(33-23)22(30)31)8-10(12)2-4-14(13)15(24)9-16(25)21(24)29/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C11288 InChIKey UZKIAJMSMKLBQE-JRSYHJKYSA-M Marvin 26.1 7 2026-09-22 +C11289 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CC[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H30O11S -2 Marvin 26.1 7 2026-09-22 +C11289 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(35-36(30,31)32)10-11(13)2-4-15(14)16(24)6-7-17(24)33-23-20(27)18(25)19(26)21(34-23)22(28)29/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-22 +C11289 InChIKey VRMSCBRLZUCJBX-QXYWQCSFSA-L Marvin 26.1 7 2026-09-22 +C11290 SMILE Oc1c(Cl)cccc1C([O-])=[NH+]c1ccccc1 C13H10ClNO2 0 Marvin 26.1 7 2026-09-22 +C11290 InChI InChI=1S/C13H10ClNO2/c14-11-8-4-7-10(12(11)16)13(17)15-9-5-2-1-3-6-9/h1-8,16H,(H,15,17) C13H10ClNO2 0 Marvin 26.1 7 2026-09-22 +C11290 InChIKey GOCQZGNVXYJCIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11292 SMILE CSCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C19H33N3O4S -2 Marvin 26.1 7 2026-09-22 +C11292 InChI InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/p-2/t15-,16-,17-/m0/s1 C19H33N3O4S -2 Marvin 26.1 7 2026-09-22 +C11292 InChIKey RJWLAIMXRBDUMH-ULQDDVLXSA-L Marvin 26.1 7 2026-09-22 +C11293 SMILE CCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11293 InChI InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 C14H15Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11293 InChIKey DWRKFAJEBUWTQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11294 SMILE [Cl-].CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-22 +C11294 InChI InChI=1S/C33H38N4O6.ClH/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1H/t33-;/m0./s1 C33H39ClN4O6 0 Marvin 26.1 7 2026-09-22 +C11294 InChIKey GURKHSYORGJETM-WAQYZQTGSA-N Marvin 26.1 7 2026-09-22 +C11295 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C35H53N6O7 -5 Marvin 26.1 7 2026-09-22 +C11295 InChI InChI=1S/C35H58N6O7/c1-19(2)14-27(37-23(9)42)32(45)39-29(16-21(5)6)34(47)41-30(17-22(7)8)35(48)40-28(15-20(3)4)33(46)38-26(31(36)44)18-24-10-12-25(43)13-11-24/h10-13,19-22,26-30,43H,14-18H2,1-9H3,(H2,36,44)(H,37,42)(H,38,46)(H,39,45)(H,40,48)(H,41,47)/p-5 C35H53N6O7 -5 Marvin 26.1 7 2026-09-22 +C11295 InChIKey UDNYENJTSAIONB-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +C11296 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C29H43N5O6 -4 Marvin 26.1 7 2026-09-22 +C11296 InChI InChI=1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/p-4 C29H43N5O6 -4 Marvin 26.1 7 2026-09-22 +C11296 InChIKey BYVOPVHMRPAMSI-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C11297 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C23H33N4O5 -3 Marvin 26.1 7 2026-09-22 +C11297 InChI InChI=1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/p-3 C23H33N4O5 -3 Marvin 26.1 7 2026-09-22 +C11297 InChIKey XKHMCCFBVQTJKS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11298 SMILE CCCCC(N=C[O-])C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccccc1)C(=O)OC C23H32N3O5 -3 Marvin 26.1 7 2026-09-22 +C11298 InChI InChI=1S/C23H35N3O5/c1-5-6-12-18(24-15-27)21(28)25-19(13-16(2)3)22(29)26-20(23(30)31-4)14-17-10-8-7-9-11-17/h7-11,15-16,18-20H,5-6,12-14H2,1-4H3,(H,24,27)(H,25,28)(H,26,29)/p-3 C23H32N3O5 -3 Marvin 26.1 7 2026-09-22 +C11298 InChIKey CMDJMPUKVKXWBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11299 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-22 +C11299 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-22 +C11299 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-22 +C11300 SMILE CO[C@@H]1[C@@H](O)[C@H](C)[C@H]2O[C@@]1(O)[C@H](C)C(=O)O[C@@H](CCCC[C@H](OC)[C@H](OC)\C=C\[C@@H]2C)c1ccccc1 C29H44O8 0 Marvin 26.1 7 2026-09-22 +C11300 InChI InChI=1S/C29H44O8/c1-18-16-17-24(34-5)23(33-4)15-11-10-14-22(21-12-8-7-9-13-21)36-28(31)20(3)29(32)27(35-6)25(30)19(2)26(18)37-29/h7-9,12-13,16-20,22-27,30,32H,10-11,14-15H2,1-6H3/b17-16+/t18-,19-,20+,22-,23-,24+,25-,26-,27+,29-/m0/s1 C29H44O8 0 Marvin 26.1 7 2026-09-22 +C11300 InChIKey WPMGNXPRKGXGBO-LKUPTDPYSA-N Marvin 26.1 7 2026-09-22 +C11301 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +C11301 InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +C11301 InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-22 +C11302 SMILE CCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C18H30N3O6S -3 Marvin 26.1 7 2026-09-22 +C11302 InChI InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-28-12-14(17(25)20-11-16(23)24)21-15(22)9-8-13(19)18(26)27/h13-14H,2-12,19H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/p-3/t13-,14-/m0/s1 C18H30N3O6S -3 Marvin 26.1 7 2026-09-22 +C11302 InChIKey MJWCZWAVSJZQNL-KBPBESRZSA-K Marvin 26.1 7 2026-09-22 +C11303 SMILE CCCCCCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C20H34N3O6S -3 Marvin 26.1 7 2026-09-22 +C11303 InChI InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-30-14-16(19(27)22-13-18(25)26)23-17(24)11-10-15(21)20(28)29/h15-16H,2-14,21H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/p-3/t15-,16-/m0/s1 C20H34N3O6S -3 Marvin 26.1 7 2026-09-22 +C11303 InChIKey XAAOGZMKEJNHLW-HOTGVXAUSA-K Marvin 26.1 7 2026-09-22 +C11304 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +C11304 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20?,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +C11304 InChIKey HXBAELAEMDXAJM-OTMUHFDOSA-J Marvin 26.1 7 2026-09-22 +C11305 SMILE [Cl-].c1ccc(cc1)-c1nn(-c2ccccc2)[n+](n1)-c1ccccc1 C19H15ClN4 0 Marvin 26.1 7 2026-09-22 +C11305 InChI InChI=1S/C19H15N4.ClH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 C19H15ClN4 0 Marvin 26.1 7 2026-09-22 +C11305 InChIKey PKDBCJSWQUOKDO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11306 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CC(C)C)N=C(C)O C20H35N3O4 -2 Marvin 26.1 7 2026-09-22 +C11306 InChI InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/p-2/t16-,17-,18-/m0/s1 C20H35N3O4 -2 Marvin 26.1 7 2026-09-22 +C11306 InChIKey FMYKJLXRRQTBOR-BZSNNMDCSA-L Marvin 26.1 7 2026-09-22 +C11307 SMILE O.[Cl-].CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H40ClNO 0 Marvin 26.1 7 2026-09-22 +C11307 InChI InChI=1S/C21H38N.ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H;1H2/q+1;;/p-1 C21H40ClNO 0 Marvin 26.1 7 2026-09-22 +C11307 InChIKey NFCRBQADEGXVDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11308 SMILE CC(C)C[C@H](N=C([O-])[C@@H](NC([O-])=[NH+][C@@H](Cc1ccccc1)C([O-])=O)C1CCNC(=[NH2+])N1)C([O-])=N[C@@H](Cc1ccccc1)C=O C31H39N7O6 -2 Marvin 26.1 7 2026-09-22 +C11308 InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/p-2/t22-,23?,24-,25-,26-/m0/s1 C31H39N7O6 -2 Marvin 26.1 7 2026-09-22 +C11308 InChIKey MRXDGVXSWIXTQL-HYHFHBMOSA-L Marvin 26.1 7 2026-09-22 +C11309 SMILE CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C([O-])=O C29H36N3O6 -1 Marvin 26.1 7 2026-09-22 +C11309 InChI InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/p-1/t15-,16+,17+,18?,22-,27-,29?/m0/s1 C29H36N3O6 -1 Marvin 26.1 7 2026-09-22 +C11309 InChIKey HIYAVKIYRIFSCZ-CVXKHCKVSA-M Marvin 26.1 7 2026-09-22 +C11310 SMILE C[n+]1ccc(cc1)-c1ccccc1 C12H12N 1 Marvin 26.1 7 2026-09-22 +C11310 InChI InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1 C12H12N 1 Marvin 26.1 7 2026-09-22 +C11310 InChIKey FMGYKKMPNATWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11311 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O11 0 Marvin 26.1 7 2026-09-22 +C11311 InChI InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 C45H74O11 0 Marvin 26.1 7 2026-09-22 +C11311 InChIKey MNULEGDCPYONBU-WMBHJXFZSA-N Marvin 26.1 7 2026-09-22 +C11312 SMILE CC[C@H]1CC[C@H]2O[C@]3(O[C@H](C[C@H](C)O)[C@H](C)CC3=O)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H72O12 0 Marvin 26.1 7 2026-09-22 +C11312 InChI InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m1/s1 C45H72O12 0 Marvin 26.1 7 2026-09-22 +C11312 InChIKey QPRQJOHKNJIMGN-UXAQBZNTSA-N Marvin 26.1 7 2026-09-22 +C11313 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)[C@H](C)[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C45H74O10 0 Marvin 26.1 7 2026-09-22 +C11313 InChI InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m1/s1 C45H74O10 0 Marvin 26.1 7 2026-09-22 +C11313 InChIKey CMMLZMMKTYEOKV-JEKNLLRFSA-N Marvin 26.1 7 2026-09-22 +C11314 SMILE CC[C@H]1CC[C@H]2O[C@@]3(CC[C@@H](C)[C@@H](C[C@H](C)O)O3)C[C@@H](OC(=O)\C=C\[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@](C)(O)[C@H](O)[C@@H](C)C\C=C\C=C\1)[C@H]2C C44H72O11 0 Marvin 26.1 7 2026-09-22 +C11314 InChI InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m1/s1 C44H72O11 0 Marvin 26.1 7 2026-09-22 +C11314 InChIKey LVWVMRBMGDJZLM-WXPRFNGZSA-N Marvin 26.1 7 2026-09-22 +C11315 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC(=O)c1ccc(cc1)N=[N+]=[N-])C([O-])=NCC([O-])=O)C([O-])=O C18H19N6O7S -3 Marvin 26.1 7 2026-09-22 +C11315 InChI InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/p-3/t12-,13-/m0/s1 C18H19N6O7S -3 Marvin 26.1 7 2026-09-22 +C11315 InChIKey POHHFIIXXRDDJW-STQMWFEESA-K Marvin 26.1 7 2026-09-22 +C11316 SMILE c1ccc(cc1)[As+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20As 1 Marvin 26.1 7 2026-09-22 +C11316 InChI InChI=1S/C24H20As/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20As 1 Marvin 26.1 7 2026-09-22 +C11316 InChIKey PJMJFVQKDBRMIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11318 SMILE C[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=NCC(=O)N(C)[C@@H](Cc1ccccc1)C([O-])=NCCO C26H33N5O6 -2 Marvin 26.1 7 2026-09-22 +C11318 InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/p-2/t17-,21+,22+/m1/s1 C26H33N5O6 -2 Marvin 26.1 7 2026-09-22 +C11318 InChIKey HPZJMUBDEAMBFI-WTNAPCKOSA-L Marvin 26.1 7 2026-09-22 +C11319 SMILE [O-]C(=O)c1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O C7H2N2O7 -2 Marvin 26.1 7 2026-09-22 +C11319 InChI InChI=1S/C7H4N2O7/c10-6-4(7(11)12)1-3(8(13)14)2-5(6)9(15)16/h1-2,10H,(H,11,12)/p-2 C7H2N2O7 -2 Marvin 26.1 7 2026-09-22 +C11319 InChIKey LWFUFLREGJMOIZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11320 SMILE [Cl-].[NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11320 InChI InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m1./s1 C5H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11320 InChIKey GGTYBZJRPHEQDG-PGMHMLKASA-N Marvin 26.1 7 2026-09-22 +C11321 SMILE C[C@H](CCC([O-])=NCCC[N+](C)(C)CCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C32H57N2O7S -1 Marvin 26.1 7 2026-09-22 +C11321 InChI InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/p-1/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 C32H57N2O7S -1 Marvin 26.1 7 2026-09-22 +C11321 InChIKey UMCMPZBLKLEWAF-BCTGSCMUSA-M Marvin 26.1 7 2026-09-22 +C11322 SMILE FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1 C8HCl4F3N2 0 Marvin 26.1 7 2026-09-22 +C11322 InChI InChI=1S/C8HCl4F3N2/c9-1-2(10)4(12)6-5(3(1)11)16-7(17-6)8(13,14)15/h(H,16,17) C8HCl4F3N2 0 Marvin 26.1 7 2026-09-22 +C11322 InChIKey QLKDMIUEWFNEPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11323 SMILE Oc1cc(cc2cc(cc(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C10H6O8S2 -2 Marvin 26.1 7 2026-09-22 +C11323 InChI InChI=1S/C10H8O8S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,11-12H,(H,13,14,15)(H,16,17,18)/p-2 C10H6O8S2 -2 Marvin 26.1 7 2026-09-22 +C11323 InChIKey HLVXFWDLRHCZEI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11324 SMILE CC(C)=CCc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C20H16O4 -2 Marvin 26.1 7 2026-09-22 +C11324 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-18-19(20(14)23)16(22)11-17(24-18)13-6-4-3-5-7-13/h3-8,10-11,21,23H,9H2,1-2H3/p-2 C20H16O4 -2 Marvin 26.1 7 2026-09-22 +C11324 InChIKey SIXNWJHCSFYZBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11325 SMILE CC(C)=CCc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C20H17O4 -1 Marvin 26.1 7 2026-09-22 +C11325 InChI InChI=1S/C20H18O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10-11,21-22H,9H2,1-2H3/p-1 C20H17O4 -1 Marvin 26.1 7 2026-09-22 +C11325 InChIKey WVBTWALEDCJRKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11326 SMILE [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 C16H12NO3S -1 Marvin 26.1 7 2026-09-22 +C11326 InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C16H12NO3S -1 Marvin 26.1 7 2026-09-22 +C11326 InChIKey FWEOQOXTVHGIFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11327 SMILE [O-]S(=O)(=O)COc1ccccn1 C6H6NO4S -1 Marvin 26.1 7 2026-09-22 +C11327 InChI InChI=1S/C6H7NO4S/c8-12(9,10)5-11-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)/p-1 C6H6NO4S -1 Marvin 26.1 7 2026-09-22 +C11327 InChIKey ABQCCSJVPWLMPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11328 SMILE CCCCC(N=C([O-])C(CC(C)C)N=C([O-])[C@@H]([NH3+])CC(C)C)C([O-])=O C18H33N3O4 -2 Marvin 26.1 7 2026-09-22 +C11328 InChI InChI=1S/C18H35N3O4/c1-6-7-8-14(18(24)25)20-17(23)15(10-12(4)5)21-16(22)13(19)9-11(2)3/h11-15H,6-10,19H2,1-5H3,(H,20,23)(H,21,22)(H,24,25)/p-2/t13-,14?,15?/m0/s1 C18H33N3O4 -2 Marvin 26.1 7 2026-09-22 +C11328 InChIKey YBCFQECBCPDLII-NFOMZHRRSA-L Marvin 26.1 7 2026-09-22 +C11329 SMILE COC(=O)[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C(C)[O-] C12H18N3O5 -3 Marvin 26.1 7 2026-09-22 +C11329 InChI InChI=1S/C12H21N3O5/c1-6(13-9(4)16)10(17)14-7(2)11(18)15-8(3)12(19)20-5/h6-8H,1-5H3,(H,13,16)(H,14,17)(H,15,18)/p-3/t6-,7-,8-/m0/s1 C12H18N3O5 -3 Marvin 26.1 7 2026-09-22 +C11329 InChIKey FKSWBCPVKXRWMC-FXQIFTODSA-K Marvin 26.1 7 2026-09-22 +C11330 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=O C23H32N3O6 -3 Marvin 26.1 7 2026-09-22 +C11330 InChI InChI=1S/C23H35N3O6/c1-13(2)10-18(24-15(5)27)21(29)25-19(11-14(3)4)22(30)26-20(23(31)32)12-16-6-8-17(28)9-7-16/h6-9,13-14,18-20,28H,10-12H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)(H,31,32)/p-3 C23H32N3O6 -3 Marvin 26.1 7 2026-09-22 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InChI=1S/C14H26N2O4/c1-8(2)6-11(15-10(5)17)13(18)16-12(14(19)20)7-9(3)4/h8-9,11-12H,6-7H2,1-5H3,(H,15,17)(H,16,18)(H,19,20)/p-2 C14H24N2O4 -2 Marvin 26.1 7 2026-09-22 +C11333 InChIKey SQGBTKIDTKOYMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11334 SMILE [O-]S([O-])(=O)=O.C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H]([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C19H42N5O11R2S 3 Marvin 26.1 7 2026-09-22 +C11335 SMILE [Cl-].C[N+](C)(C)C C4H12ClN 0 Marvin 26.1 7 2026-09-22 +C11335 InChI InChI=1S/C4H12N.ClH/c1-5(2,3)4;/h1-4H3;1H/q+1;/p-1 C4H12ClN 0 Marvin 26.1 7 2026-09-22 +C11335 InChIKey OKIZCWYLBDKLSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11336 SMILE O.[Hg+].[CH2]C(CN=C(O)c1ccccc1OCC([O-])=O)OC C13H17HgNO6 0 Marvin 26.1 7 2026-09-22 +C11336 InChI InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1 C13H17HgNO6 0 Marvin 26.1 7 2026-09-22 +C11336 InChIKey HQRSUIDICNOLPX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11337 SMILE [Cl-].C1CN2CC([NH+]=C2S1)c1ccccc1 C11H13ClN2S 0 Marvin 26.1 7 2026-09-22 +C11337 InChI InChI=1S/C11H12N2S.ClH/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10;/h1-5,10H,6-8H2;1H C11H13ClN2S 0 Marvin 26.1 7 2026-09-22 +C11337 InChIKey LAZPBGZRMVRFKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11338 SMILE CC(=O)O[C@H]1CC2CCC1(C)C2(C)C C12H20O2 0 Marvin 26.1 7 2026-09-22 +C11338 InChI InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12?/m0/s1 C12H20O2 0 Marvin 26.1 7 2026-09-22 +C11338 InChIKey KGEKLUUHTZCSIP-YZRBJQDESA-N Marvin 26.1 7 2026-09-22 +C11339 SMILE CCCCCCC1C(OC(=O)CC(C)C)C(C)OC(=O)C(N=C(O)c2cccc([NH+]=C[O-])c2O)C(C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +C11339 InChI InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34) C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +C11339 InChIKey UIFFUZWRFRDZJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11340 SMILE O.O.O.[K+].[K+].[Sb+3].[Sb+3].OC(C(O)C([O-])=O)C([O-])=O.OC(C(O)C([O-])=O)C([O-])=O C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-22 +C11340 InChI InChI=1S/2C4H6O6.2K.3H2O.2Sb/c2*5-1(3(7)8)2(6)4(9)10;;;;;;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;;3*1H2;;/q;;2*+1;;;;2*+3/p-4 C8H14K2O15Sb2 4 Marvin 26.1 7 2026-09-22 +C11340 InChIKey IPIBSWVIGQWFFG-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C11341 SMILE CC([O-])=NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 C21H18NO3 -1 Marvin 26.1 7 2026-09-22 +C11341 InChI InChI=1S/C21H19NO3/c1-15(23)22-20(13-16-7-3-2-4-8-16)21(24)25-19-12-11-17-9-5-6-10-18(17)14-19/h2-12,14,20H,13H2,1H3,(H,22,23)/p-1 C21H18NO3 -1 Marvin 26.1 7 2026-09-22 +C11341 InChIKey BBXRRTJNJCPGBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11342 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc3OCOc3cc12 C13H10NO5 -1 Marvin 26.1 7 2026-09-22 +C11342 InChI InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17)/p-1 C13H10NO5 -1 Marvin 26.1 7 2026-09-22 +C11342 InChIKey KYGZCKSPAKDVKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11343 SMILE OC(=N[O-])c1ccccc1O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C11343 InChI InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C11343 InChIKey HBROZNQEVUILML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11344 SMILE COC(C)(C)C C5H12O 0 Marvin 26.1 7 2026-09-22 +C11344 InChI InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3 C5H12O 0 Marvin 26.1 7 2026-09-22 +C11344 InChIKey BZLVMXJERCGZMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11345 SMILE [NH3+]C(Cc1nc[nH]n1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-22 +C11345 InChI InChI=1S/C5H8N4O2/c6-3(5(10)11)1-4-7-2-8-9-4/h2-3H,1,6H2,(H,10,11)(H,7,8,9) C5H8N4O2 0 Marvin 26.1 7 2026-09-22 +C11345 InChIKey CAPORZWUTKSILW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11346 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C11346 InChI InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(26)21(24)33-23-19(29)17(27)18(28)20(32-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/p-1/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23+,24+/m1/s1 C24H31O9 -1 Marvin 26.1 7 2026-09-22 +C11346 InChIKey CZGFLAQOJPXVRV-FLVROIOLSA-M Marvin 26.1 7 2026-09-22 +C11347 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +C11347 InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +C11347 InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +C11348 SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C11348 InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C11348 InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C11350 SMILE C[C@H]1CC=C(C)[C@H](\C=C\C(C)=O)C1(C)C C14H22O 0 Marvin 26.1 7 2026-09-22 +C11350 InChI InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8+/t11-,13-/m0/s1 C14H22O 0 Marvin 26.1 7 2026-09-22 +C11350 InChIKey JZQOJFLIJNRDHK-SXDPYWSBSA-N Marvin 26.1 7 2026-09-22 +C11351 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1OP([O-])([O-])=O C7H17N4O7P 0 Marvin 26.1 7 2026-09-22 +C11351 InChI InChI=1S/C7H17N4O7P/c8-1-3(12)2(11-7(9)10)6(5(14)4(1)13)18-19(15,16)17/h1-6,12-14H,8H2,(H4,9,10,11)(H2,15,16,17)/t1-,2+,3-,4+,5-,6-/m0/s1 C7H17N4O7P 0 Marvin 26.1 7 2026-09-22 +C11351 InChIKey YFFQDNQRUIYSNO-FUHDGFEASA-N Marvin 26.1 7 2026-09-22 +C11352 SMILE ClC1C=CC=CC1Cl C6H6Cl2 0 Marvin 26.1 7 2026-09-22 +C11352 InChI InChI=1S/C6H6Cl2/c7-5-3-1-2-4-6(5)8/h1-6H C6H6Cl2 0 Marvin 26.1 7 2026-09-22 +C11352 InChIKey JUIXSAKXHQVSIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11353 SMILE O\C(C([O-])=O)=C(\Cl)C=C C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +C11353 InChI InChI=1S/C5H5ClO3/c1-2-3(6)4(7)5(8)9/h2,7H,1H2,(H,8,9)/p-1/b4-3+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +C11353 InChIKey XZOBUTBZRFDQBU-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +C11354 SMILE C\C=C/C=C(/O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-22 +C11354 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4+ C6H7O3 -1 Marvin 26.1 7 2026-09-22 +C11354 InChIKey VPGPQVKJUYKKNN-AWYLAFAOSA-M Marvin 26.1 7 2026-09-22 +C11355 SMILE [NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +C11355 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +C11355 InChIKey OIUJHGOLFKDBSU-HTQZYQBOSA-M Marvin 26.1 7 2026-09-22 +C11356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11356 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11356 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-22 +C11357 SMILE C1CC[C@H]([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C11357 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C11357 InChIKey MTXSIJUGVMTTMU-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +C11358 SMILE O=C(C[C@H]1CCCC[NH2+]1)C[C@H]1CCCC[NH2+]1 C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C11358 InChI InChI=1S/C13H24N2O/c16-13(9-11-5-1-3-7-14-11)10-12-6-2-4-8-15-12/h11-12,14-15H,1-10H2/p+2/t11-,12-/m1/s1 C13H26N2O 2 Marvin 26.1 7 2026-09-22 +C11358 InChIKey JFMCQBGTUJUOAB-VXGBXAGGSA-P Marvin 26.1 7 2026-09-22 +C11359 SMILE C[NH+]1CCC[C@H]1CC(C)=O C8H16NO 1 Marvin 26.1 7 2026-09-22 +C11359 InChI InChI=1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C11359 InChIKey ADKXZIOQKHHDNQ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +C11360 SMILE C1C[NH2+][C@H](C1)c1cccnc1 C9H13N2 1 Marvin 26.1 7 2026-09-22 +C11360 InChI InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2/p+1/t9-/m1/s1 C9H13N2 1 Marvin 26.1 7 2026-09-22 +C11360 InChIKey MYKUKUCHPMASKF-SECBINFHSA-O Marvin 26.1 7 2026-09-22 +C11361 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SCC(N=C(C)[O-])C([O-])=O)[C@@H](O)CCCC([O-])=O C25H36NO6S -3 Marvin 26.1 7 2026-09-22 +C11361 InChI InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)/p-3/b8-7-,11-10-,13-12+,17-14+/t21?,22-,23+/m0/s1 C25H36NO6S -3 Marvin 26.1 7 2026-09-22 +C11361 InChIKey BGGYAYMMFYBWEX-PJEAHERNSA-K Marvin 26.1 7 2026-09-22 +C11362 SMILE CC(C)C[C@H]([NH+]=C([O-])N1CCCCCC1)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C35H41N6O5 -3 Marvin 26.1 7 2026-09-22 +C11362 InChI InChI=1S/C35H44N6O5/c1-22(2)17-29(40-35(46)41-15-9-3-4-10-16-41)32(42)38-30(18-23-20-36-27-13-7-5-11-25(23)27)33(43)39-31(34(44)45)19-24-21-37-28-14-8-6-12-26(24)28/h5-8,11-14,20-22,29-31,36-37H,3-4,9-10,15-19H2,1-2H3,(H,38,42)(H,39,43)(H,40,46)(H,44,45)/p-3/t29-,30+,31+/m0/s1 C35H41N6O5 -3 Marvin 26.1 7 2026-09-22 +C11362 InChIKey ZBJNAHVLKNFOPP-OJDZSJEKSA-K Marvin 26.1 7 2026-09-22 +C11363 SMILE Oc1ccc(cc1S([O-])(=O)=O)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1ccc(O)c(c1)S([O-])(=O)=O C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-22 +C11363 InChI InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)/p-2 C20H8Br4O10S2 -2 Marvin 26.1 7 2026-09-22 +C11363 InChIKey OHTXTCNTQJFRIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11365 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H40N4O7 0 Marvin 26.1 7 2026-09-22 +C11365 InChI InChI=1S/C33H40N4O7/c1-3-22-23-16-21(44-32(42)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26(25(19-38)30(37)39)33(43,4-2)31(40)41/h8-9,16-17,20,38,43H,3-7,10-15,18-19H2,1-2H3,(H,40,41)/t33-/m0/s1 C33H40N4O7 0 Marvin 26.1 7 2026-09-22 +C11365 InChIKey DCYPPLWVDXGNOW-XIFFEERXSA-N Marvin 26.1 7 2026-09-22 +C11366 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(O)cc12 C22H21N2O6 -1 Marvin 26.1 7 2026-09-22 +C11366 InChI InChI=1S/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/p-1/t22-/m0/s1 C22H21N2O6 -1 Marvin 26.1 7 2026-09-22 +C11366 InChIKey IRKZFHZUIBLGKU-QFIPXVFZSA-M Marvin 26.1 7 2026-09-22 +C11367 SMILE CCCCC[C@H](O)\C=C\[C@H]1C(CC(=O)[C@@H]1CCCCCCC([O-])=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +C11367 InChI InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/p-4/b13-12+/t19-,20+,21+,22-,23-,25?/m0/s1 C30H45N3O10S -4 Marvin 26.1 7 2026-09-22 +C11367 InChIKey HXBAELAEMDXAJM-YBEJBUJJSA-J Marvin 26.1 7 2026-09-22 +C11368 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C19H22FN3O3 0 Marvin 26.1 7 2026-09-22 +C11368 InChI InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) C19H22FN3O3 0 Marvin 26.1 7 2026-09-22 +C11368 InChIKey AIJTTZAVMXIJGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11369 SMILE Cc1ccc(N(CC([O-])=O)CC([O-])=O)c(OCCOc2cc(ccc2N(CC([O-])=O)CC([O-])=O)C2=C3C=C(Cl)C(=O)C=C3Oc3cc([O-])c(Cl)cc23)c1 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-22 +C11369 InChI InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)/p-5 C36H25Cl2N2O13 -5 Marvin 26.1 7 2026-09-22 +C11369 InChIKey OZLGRUXZXMRXGP-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +C11370 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN1C(=O)C=CC1=O)C([O-])=NCC([O-])=O)C([O-])=O C16H19N4O8S -3 Marvin 26.1 7 2026-09-22 +C11370 InChI InChI=1S/C16H22N4O8S/c17-9(16(27)28)1-2-11(21)19-10(15(26)18-7-14(24)25)8-29-6-5-20-12(22)3-4-13(20)23/h3-4,9-10H,1-2,5-8,17H2,(H,18,26)(H,19,21)(H,24,25)(H,27,28)/p-3/t9-,10-/m0/s1 C16H19N4O8S -3 Marvin 26.1 7 2026-09-22 +C11370 InChIKey VQDKPBCISILESC-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +C11371 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C([O-])=O C20H21O3 -1 Marvin 26.1 7 2026-09-22 +C11371 InChI InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)/p-1 C20H21O3 -1 Marvin 26.1 7 2026-09-22 +C11371 InChIKey XJGBDJOMWKAZJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11372 SMILE CN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C21H20N4O6S -2 Marvin 26.1 7 2026-09-22 +C11372 InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/p-2/t15-/m0/s1 C21H20N4O6S -2 Marvin 26.1 7 2026-09-22 +C11372 InChIKey IVTVGDXNLFLDRM-HNNXBMFYSA-L Marvin 26.1 7 2026-09-22 +C11373 SMILE [O-]C(=O)CN1C[C@H](SC[C@H]([NH2+][C@@H](CCc2ccccc2)C([O-])=O)C1=O)c1cccs1 C21H23N2O5S2 -1 Marvin 26.1 7 2026-09-22 +C11373 InChI InChI=1S/C21H24N2O5S2/c24-19(25)12-23-11-18(17-7-4-10-29-17)30-13-16(20(23)26)22-15(21(27)28)9-8-14-5-2-1-3-6-14/h1-7,10,15-16,18,22H,8-9,11-13H2,(H,24,25)(H,27,28)/p-1/t15-,16-,18-/m0/s1 C21H23N2O5S2 -1 Marvin 26.1 7 2026-09-22 +C11373 InChIKey KZVWEOXAPZXAFB-BQFCYCMXSA-M Marvin 26.1 7 2026-09-22 +C11374 SMILE Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC([O-])=O)C([O-])=O)cc3c2c([O-])[nH+]1 C27H22N4O6 -2 Marvin 26.1 7 2026-09-22 +C11374 InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/p-2/t22-/m0/s1 C27H22N4O6 -2 Marvin 26.1 7 2026-09-22 +C11374 InChIKey BRVFNEZMTRVUGW-QFIPXVFZSA-L Marvin 26.1 7 2026-09-22 +C11375 SMILE CCc1c2CN3C(=CC(=C(CO)C3=O)C(O)(CC)C([O-])=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H28N2O12 -2 Marvin 26.1 7 2026-09-22 +C11375 InChI InChI=1S/C28H30N2O12/c1-3-12-13-7-11(41-26-22(34)20(32)21(33)23(42-26)25(36)37)5-6-17(13)29-19-14(12)9-30-18(19)8-16(15(10-31)24(30)35)28(40,4-2)27(38)39/h5-8,20-23,26,31-34,40H,3-4,9-10H2,1-2H3,(H,36,37)(H,38,39)/p-2/t20-,21-,22+,23-,26+,28-/m0/s1 C28H28N2O12 -2 Marvin 26.1 7 2026-09-22 +C11375 InChIKey QTDOSXMJZIEEDG-CAYKMONMSA-L Marvin 26.1 7 2026-09-22 +C11376 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-22 +C11376 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-22 +C11376 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-22 +C11377 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +C11378 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C59H90O4 0 Marvin 26.1 7 2026-09-22 +C11378 InChI InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H90O4 0 Marvin 26.1 7 2026-09-22 +C11378 InChIKey ACTIUHUUMQJHFO-UPTCCGCDSA-N Marvin 26.1 7 2026-09-22 +C11379 SMILE O[C@@H]([C@@H]1CC2CC[NH+]1C[C@@H]2C=C)c1ccnc2ccccc12 C19H23N2O 1 Marvin 26.1 7 2026-09-22 +C11379 InChI 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26.1 7 2026-09-22 +C11420 InChI InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1/t8?,9-/m0/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C11420 InChIKey QJXGZJIBSSFJPK-GKAPJAKFSA-M Marvin 26.1 7 2026-09-22 +C11421 SMILE CC(=O)CC[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(C)=C C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11421 InChI InChI=1S/C31H50N7O18P3S/c1-17(2)19(7-6-18(3)39)12-22(41)60-11-10-33-21(40)8-9-34-29(44)26(43)31(4,5)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,19-20,24-26,30,42-43H,1,6-14H2,2-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11421 InChIKey VMTHAXKUEKKCEY-PNPVFPMQSA-I Marvin 26.1 7 2026-09-22 +C11422 SMILE c1ccc2c(c1)ccc1ccccc21 C14H10 0 Marvin 26.1 7 2026-09-22 +C11422 InChI InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C14H10 0 Marvin 26.1 7 2026-09-22 +C11422 InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11425 SMILE OC1(Oc2c(C=C1)ccc1ccccc21)C([O-])=O C14H9O4 -1 Marvin 26.1 7 2026-09-22 +C11425 InChI InChI=1S/C14H10O4/c15-13(16)14(17)8-7-10-6-5-9-3-1-2-4-11(9)12(10)18-14/h1-8,17H,(H,15,16)/p-1 C14H9O4 -1 Marvin 26.1 7 2026-09-22 +C11425 InChIKey JHPCFHVVWPKZJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11426 SMILE Oc1c(\C=C\C(=O)C([O-])=O)ccc2ccccc12 C14H9O4 -1 Marvin 26.1 7 2026-09-22 +C11426 InChI InChI=1S/C14H10O4/c15-12(14(17)18)8-7-10-6-5-9-3-1-2-4-11(9)13(10)16/h1-8,16H,(H,17,18)/p-1/b8-7+ C14H9O4 -1 Marvin 26.1 7 2026-09-22 +C11426 InChIKey XAFGQLAMLVMFHU-BQYQJAHWSA-M Marvin 26.1 7 2026-09-22 +C11427 SMILE Oc1c(C=O)ccc2ccccc12 C11H8O2 0 Marvin 26.1 7 2026-09-22 +C11427 InChI InChI=1S/C11H8O2/c12-7-9-6-5-8-3-1-2-4-10(8)11(9)13/h1-7,13H C11H8O2 0 Marvin 26.1 7 2026-09-22 +C11427 InChIKey OITQDWKMIPXGFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11428 SMILE O[C@@H]1[C@@H](O)c2ccccc2-c2ccccc12 C14H12O2 0 Marvin 26.1 7 2026-09-22 +C11428 InChI InChI=1S/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-16H/t13-,14-/m0/s1 C14H12O2 0 Marvin 26.1 7 2026-09-22 +C11428 InChIKey MFXNBQWUTDDOKE-KBPBESRZSA-N Marvin 26.1 7 2026-09-22 +C11429 SMILE O1[C@H]2[C@@H]1c1ccccc1-c1ccccc21 C14H10O 0 Marvin 26.1 7 2026-09-22 +C11429 InChI InChI=1S/C14H10O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)14-13(11)15-14/h1-8,13-14H/t13-,14+ C14H10O 0 Marvin 26.1 7 2026-09-22 +C11429 InChIKey PXPGRGGVENWVBD-OKILXGFUSA-N Marvin 26.1 7 2026-09-22 +C11430 SMILE Oc1cc2ccccc2c2ccccc12 C14H10O 0 Marvin 26.1 7 2026-09-22 +C11430 InChI InChI=1S/C14H10O/c15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,15H C14H10O 0 Marvin 26.1 7 2026-09-22 +C11430 InChIKey DZKIUEHLEXLYKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11431 SMILE O1[C@@H]2C=Cc3c(ccc4ccccc34)[C@H]12 C14H10O 0 Marvin 26.1 7 2026-09-22 +C11431 InChI InChI=1S/C14H10O/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14(12)15-13/h1-8,13-14H/t13-,14+/m1/s1 C14H10O 0 Marvin 26.1 7 2026-09-22 +C11431 InChIKey ALTXUIJFJAHUPS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-22 +C11432 SMILE Oc1cccc2c1ccc1ccccc21 C14H10O 0 Marvin 26.1 7 2026-09-22 +C11432 InChI InChI=1S/C14H10O/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14/h1-9,15H C14H10O 0 Marvin 26.1 7 2026-09-22 +C11432 InChIKey GTBXZWADMKOZQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11433 SMILE COc1cccc2c1ccc1ccccc21 C15H12O 0 Marvin 26.1 7 2026-09-22 +C11433 InChI InChI=1S/C15H12O/c1-16-15-8-4-7-13-12-6-3-2-5-11(12)9-10-14(13)15/h2-10H,1H3 C15H12O 0 Marvin 26.1 7 2026-09-22 +C11433 InChIKey ONMKCYMMGBIVPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11434 SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-22 +C11434 InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-22 +C11434 InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +C11435 SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C11435 InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C11435 InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-22 +C11436 SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +C11436 InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +C11436 InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-22 +C11437 SMILE CC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +C11437 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/p-2/t4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +C11437 InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-22 +C11438 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-22 +C11438 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35?,36?,38?,41?,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-22 +C11438 InChIKey DGGZCXUXASNDAC-VXNBTGQKSA-P Marvin 26.1 7 2026-09-22 +C11439 SMILE CSCCC(NC=O)C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C12H16N4O6R3S -1 Marvin 26.1 7 2026-09-22 +C11440 SMILE CSCCC([NH3+])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C11H17N4O5R3S 0 Marvin 26.1 7 2026-09-22 +C11441 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-22 +C11441 InChI InChI=1S/C43H42ClN3O12/c1-22-39(51)46-35-27(18-26(53-6)19-31(35)55-22)40(52)57-32-21-54-34(48)20-29(45)24-13-15-30(28(44)17-24)56-33-11-7-9-23(32)12-14-25-10-8-16-43(25,33)59-41-37(50)36(49)38(47(4)5)42(2,3)58-41/h8-10,13,15-19,29,32-33,36-38,41,49-50H,1,20-21,45H2,2-6H3,(H,46,51)/p+2/b23-9+/t29-,32-,33+,36?,37?,38?,41?,43+/m0/s1 C43H44ClN3O12 2 Marvin 26.1 7 2026-09-22 +C11441 InChIKey WNILXTVROMRWPH-YJESNTBUSA-P Marvin 26.1 7 2026-09-22 +C11442 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-22 +C11442 InChI InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+2/t28-,31-,34?,35?,37?,38+,41?,43+/m0/s1 C43H46ClN3O13 2 Marvin 26.1 7 2026-09-22 +C11442 InChIKey SAWXMTQYIIZWNU-SLEFKVGVSA-P Marvin 26.1 7 2026-09-22 +C11443 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2ccc(O[C@@H]3c4ccc1cc4C1=CC=C[C@]31OC1OC(C)(C)C(C(O)C1O)[NH+](C)C)c(Cl)c2 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-22 +C11443 InChI InChI=1S/C43H44ClN3O12/c1-20-39(51)46-34-26(16-23(53-6)17-31(34)55-20)40(52)57-32-19-54-33(48)18-29(45)21-10-12-30(28(44)15-21)56-38-24-11-9-22(32)14-25(24)27-8-7-13-43(27,38)59-41-36(50)35(49)37(47(4)5)42(2,3)58-41/h7-17,29,32,35-38,41,49-50H,1,18-19,45H2,2-6H3,(H,46,51)/p+2/t29-,32-,35?,36?,37?,38+,41?,43+/m0/s1 C43H46ClN3O12 2 Marvin 26.1 7 2026-09-22 +C11443 InChIKey BOJUNPZGRNCNTI-JJYLQHECSA-P Marvin 26.1 7 2026-09-22 +C11445 SMILE C1OC1\C1=C\C#CC2OC22C=CC=C2C#C1 C14H8O2 0 Marvin 26.1 7 2026-09-22 +C11445 InChI InChI=1S/C14H8O2/c1-3-10(12-9-15-12)6-7-11-4-2-8-14(11)13(5-1)16-14/h2-4,8,12-13H,9H2/b10-3+ C14H8O2 0 Marvin 26.1 7 2026-09-22 +C11445 InChIKey UHODKFMUYXVQJH-XCVCLJGOSA-N Marvin 26.1 7 2026-09-22 +C11446 SMILE OC[C@H](O)C1=C/C#C[C@@H]2O[C@@]22C=CC=C2C#C\1 C14H10O3 0 Marvin 26.1 7 2026-09-22 +C11446 InChI InChI=1S/C14H10O3/c15-9-12(16)10-3-1-5-13-14(17-13)8-2-4-11(14)7-6-10/h2-4,8,12-13,15-16H,9H2/b10-3+/t12-,13-,14+/m0/s1 C14H10O3 0 Marvin 26.1 7 2026-09-22 +C11446 InChIKey VMDQGDOIIPCVIS-QNPGQJGNSA-N Marvin 26.1 7 2026-09-22 +C11447 SMILE C[NH+](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)OC1(C)C C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11447 InChI InChI=1S/C19H33N3O14P2/c1-9-7-22(18(27)20-16(9)26)12-6-10(23)11(33-12)8-32-37(28,29)36-38(30,31)35-17-14(25)13(24)15(21(4)5)19(2,3)34-17/h7,10-15,17,23-25H,6,8H2,1-5H3,(H,28,29)(H,30,31)(H,20,26,27)/p-2/t10-,11+,12+,13-,14+,15-,17+/m0/s1 C19H31N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11447 InChIKey DDUMLXJZKNWOPY-PBMWHTRASA-L Marvin 26.1 7 2026-09-22 +C11448 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-22 +C11448 InChI InChI=1S/C32H43N8O20P3S/c1-15-28(44)39-21-17(9-16(54-4)10-18(21)57-15)31(46)64-8-7-34-20(41)5-6-35-29(45)25(43)32(2,3)12-56-63(52,53)60-62(50,51)55-11-19-24(59-61(47,48)49)23(42)30(58-19)40-14-38-22-26(33)36-13-37-27(22)40/h9-10,13-14,19,23-25,30,42-43H,1,5-8,11-12H2,2-4H3,(H,34,41)(H,35,45)(H,39,44)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t19-,23-,24-,25+,30-/m1/s1 C32H38N8O20P3S -5 Marvin 26.1 7 2026-09-22 +C11448 InChIKey TWUWGOHYNMKFRS-QLBVCIFUSA-I Marvin 26.1 7 2026-09-22 +C11449 SMILE [NH3+][C@@H](CC(=O)S[*])c1cc(O)c(O)c(Cl)c1 C9H10ClNO3RS 1 Marvin 26.1 7 2026-09-22 +C11453 SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +C11453 InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +C11453 InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +C11455 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-22 +C11455 InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +C11455 InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-22 +C11456 SMILE CC(C([O-])=O)C1=CC=C[C@H](O)[C@@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C11456 InChI InChI=1S/C9H12O4/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5,7-8,10-11H,1H3,(H,12,13)/p-1/t5?,7-,8+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C11456 InChIKey VVVNXNZZTJUXDV-AKHXFSBVSA-M Marvin 26.1 7 2026-09-22 +C11457 SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C11457 InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +C11457 InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11458 SMILE C\C=C\C(=O)C[N+](C)(C)C C8H16NO 1 Marvin 26.1 7 2026-09-22 +C11458 InChI InChI=1S/C8H16NO/c1-5-6-8(10)7-9(2,3)4/h5-6H,7H2,1-4H3/q+1/b6-5+ C8H16NO 1 Marvin 26.1 7 2026-09-22 +C11458 InChIKey LPHLEOXDGOXACA-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C11459 SMILE CCCC(=O)C[N+](C)(C)C C8H18NO 1 Marvin 26.1 7 2026-09-22 +C11459 InChI InChI=1S/C8H18NO/c1-5-6-8(10)7-9(2,3)4/h5-7H2,1-4H3/q+1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C11459 InChIKey NFIMAPQYTHEQEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11460 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)C(=O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11460 InChI InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,15+/m0/s1 C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11460 InChIKey BZFIQNRMGGOSLJ-XGBCXMNYSA-K Marvin 26.1 7 2026-09-22 +C11461 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@@H]([NH3+])[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11461 InChI InChI=1S/C17H29N3O14P2/c1-7-5-20(16(25)19-14(7)24)10-4-8(21)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(23)11(22)13(18)17(2,3)32-15/h5,8-13,15,21-23H,4,6,18H2,1-3H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t8-,9+,10+,11-,12+,13-,15+/m0/s1 C17H27N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11461 InChIKey AWPOZYVMSZJRAL-JPIQNSJLSA-L Marvin 26.1 7 2026-09-22 +C11462 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C19H23N6O10P 0 Marvin 26.1 7 2026-09-22 +C11462 InChI InChI=1S/C19H23N6O10P/c20-9(3-8-1-2-10(26)11(27)4-8)19(30)35-36(31,32)33-5-12-14(28)15(29)18(34-12)25-7-24-13-16(21)22-6-23-17(13)25/h1-2,4,6-7,9,12,14-15,18,26-29H,3,5,20H2,(H,31,32)(H2,21,22,23)/t9-,12+,14+,15+,18+/m0/s1 C19H23N6O10P 0 Marvin 26.1 7 2026-09-22 +C11462 InChIKey AFIFLOMGXNKHJX-YBGGAFRISA-N Marvin 26.1 7 2026-09-22 +C11465 SMILE Nc1c(O)cc(O)cc1C([O-])=O C7H6NO4 -1 Marvin 26.1 7 2026-09-22 +C11465 InChI InChI=1S/C7H7NO4/c8-6-4(7(11)12)1-3(9)2-5(6)10/h1-2,9-10H,8H2,(H,11,12)/p-1 C7H6NO4 -1 Marvin 26.1 7 2026-09-22 +C11465 InChIKey FNJVIEZDTMREOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11466 SMILE COc1cc(O)c(N)c(c1)C([O-])=O C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C11466 InChI InChI=1S/C8H9NO4/c1-13-4-2-5(8(11)12)7(9)6(10)3-4/h2-3,10H,9H2,1H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +C11466 InChIKey NTAPPSMRVZNEPP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11467 SMILE COc1cc(O)c(NC(=O)C(C)=O)c(c1)C([O-])=O C11H10NO6 -1 Marvin 26.1 7 2026-09-22 +C11467 InChI InChI=1S/C11H11NO6/c1-5(13)10(15)12-9-7(11(16)17)3-6(18-2)4-8(9)14/h3-4,14H,1-2H3,(H,12,15)(H,16,17)/p-1 C11H10NO6 -1 Marvin 26.1 7 2026-09-22 +C11467 InChIKey WSFRCMOAOXFXOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11468 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C([O-])=O C11H8NO5 -1 Marvin 26.1 7 2026-09-22 +C11468 InChI InChI=1S/C11H9NO5/c1-5-10(13)12-9-7(11(14)15)3-6(16-2)4-8(9)17-5/h3-4H,1H2,2H3,(H,12,13)(H,14,15)/p-1 C11H8NO5 -1 Marvin 26.1 7 2026-09-22 +C11468 InChIKey INZXOXPPCUXFBP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11469 SMILE CC[NH2+]C1COC(CC1OC)OC1C(O)C(NOC2CC(O)C(SC(=O)c3c(C)c(I)c(OC4OC(C)C(O)C(OC)C4O)c(OC)c3OC)C(C)O2)C(C)OC1O[C@H]1C#C\C=C/C#C[C@]2(O)CC(=O)C(N=C([O-])OC)=C1\C2=C/CSSSC C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-22 +C11469 InChI InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26?,27?,28?,30?,31?,33-,34?,35?,36?,40?,42?,43?,44?,47?,48?,50?,52?,53?,55-/m0/s1 C55H74IN3O21S4 0 Marvin 26.1 7 2026-09-22 +C11469 InChIKey HXCHCVDVKSCDHU-QASIUONNSA-N Marvin 26.1 7 2026-09-22 +C11471 SMILE COC1=C([C@H](C)[C@@]23O[C@@]22[C@H]1C#C\C=C/C#CC3Nc1c2cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c12)C([O-])=O C30H18NO9 -1 Marvin 26.1 7 2026-09-22 +C11471 InChI InChI=1S/C30H19NO9/c1-12-19(28(37)38)27(39-2)13-7-5-3-4-6-8-18-29(12)30(13,40-29)14-11-17(34)22-23(24(14)31-18)26(36)21-16(33)10-9-15(32)20(21)25(22)35/h3-4,9-13,18,31-34H,1-2H3,(H,37,38)/p-1/b4-3-/t12-,13-,18?,29-,30+/m0/s1 C30H18NO9 -1 Marvin 26.1 7 2026-09-22 +C11471 InChIKey AFMYMMXSQGUCBK-CWSCUYGGSA-M Marvin 26.1 7 2026-09-22 +C11472 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +C11472 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +C11472 InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-22 +C11473 SMILE C[NH+](C)C1CSSSC1 C5H12NS3 1 Marvin 26.1 7 2026-09-22 +C11473 InChI InChI=1S/C5H11NS3/c1-6(2)5-3-7-9-8-4-5/h5H,3-4H2,1-2H3/p+1 C5H12NS3 1 Marvin 26.1 7 2026-09-22 +C11473 InChIKey DNVLJEWNNDHELH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11474 SMILE C[NH+](C)C1CSSC1 C5H12NS2 1 Marvin 26.1 7 2026-09-22 +C11474 InChI InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1 C5H12NS2 1 Marvin 26.1 7 2026-09-22 +C11474 InChIKey DSOOGBGKEWZRIH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11476 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C11476 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C11476 InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-22 +C11480 SMILE CC(=O)\C=C\C=C(/C)C=O C8H10O2 0 Marvin 26.1 7 2026-09-22 +C11480 InChI InChI=1S/C8H10O2/c1-7(6-9)4-3-5-8(2)10/h3-6H,1-2H3/b5-3+,7-4+ C8H10O2 0 Marvin 26.1 7 2026-09-22 +C11480 InChIKey FDZCRHSDRBSPBW-HJIKTHEYSA-N Marvin 26.1 7 2026-09-22 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Cc1cccc(C)c1NC(=O)c1ccc(N)cc1 C15H16N2O 0 Marvin 26.1 7 2026-09-22 +C11485 InChI InChI=1S/C15H16N2O/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,16H2,1-2H3,(H,17,18) C15H16N2O 0 Marvin 26.1 7 2026-09-22 +C11485 InChIKey HZIWGOAXOBPQGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11486 SMILE CC([O-])=[NH+]c1ccc(cc1)C(=O)Nc1c(C)cccc1C C17H18N2O2 0 Marvin 26.1 7 2026-09-22 +C11486 InChI InChI=1S/C17H18N2O2/c1-11-5-4-6-12(2)16(11)19-17(21)14-7-9-15(10-8-14)18-13(3)20/h4-10H,1-3H3,(H,18,20)(H,19,21) C17H18N2O2 0 Marvin 26.1 7 2026-09-22 +C11486 InChIKey WWMCCCSLQVOFKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11487 SMILE CCN=C(O)Cc1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +C11487 InChI InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) C10H13NO 0 Marvin 26.1 7 2026-09-22 +C11487 InChIKey QDHFDXDMKYJPSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11488 SMILE CN(CO)C=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +C11488 InChI InChI=1S/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3 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Marvin 26.1 7 2026-09-22 +C11516 SMILE OC[C@H]1O[C@H](OC(COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +C11516 InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4?,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +C11516 InChIKey RJDBNSZFZDWPFL-WEDYNZIRSA-K Marvin 26.1 7 2026-09-22 +C11519 SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-22 +C11519 InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-22 +C11519 InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11520 SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-22 +C11520 InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-22 +C11520 InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11521 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +C11521 InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +C11521 InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-22 +C11522 SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CCC4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-22 +C11522 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h10,18,20-21,23-27,30H,3,8-9,11-17H2,1-2,4-7H3/t20-,21+,23?,24?,25?,26?,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +C11522 InChIKey RSMKYRDCCSNYFM-TXTDMRFKSA-N Marvin 26.1 7 2026-09-22 +C11523 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +C11523 InChI InChI=1S/C30H50O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h8,11,19-21,24-28,31H,9-10,12-18H2,1-7H3/b22-8-/t20-,21+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C11523 InChIKey LPZCCMIISIBREI-JXMPMKKESA-N Marvin 26.1 7 2026-09-22 +C11526 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +C11526 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +C11526 InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-22 +C11527 SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C11527 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +C11527 InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11529 SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3R -1 Marvin 26.1 7 2026-09-22 +C11531 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10R 0 Marvin 26.1 7 2026-09-22 +C11535 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-22 +C11535 InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10-,11+/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-22 +C11535 InChIKey QYNRIDLOTGRNML-IGQSMMPPSA-N Marvin 26.1 7 2026-09-22 +C11536 SMILE [O-]C(=O)[C@H](CS([O-])(=O)=O)OP([O-])([O-])=O C3H3O9PS -4 Marvin 26.1 7 2026-09-22 +C11536 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4/t2-/m0/s1 C3H3O9PS -4 Marvin 26.1 7 2026-09-22 +C11536 InChIKey CABHHUMGNFUZCZ-REOHCLBHSA-J Marvin 26.1 7 2026-09-22 +C11537 SMILE O[C@@H](CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C11537 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C11537 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +C11538 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +C11538 InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +C11538 InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +C11539 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11539 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11539 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-22 +C11540 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]\C(=C/c5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)c(CCC([O-])=O)c5CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11540 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h15,17,20,23-24,45,48H,5-14,16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b28-15-,29-17?;/t20?,23-,24-,41-,42+,43+,44?;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11540 InChIKey QWSNRDBHMWWFBT-BLVHLTGVSA-H Marvin 26.1 7 2026-09-22 +C11541 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)N=C(\C=C6/N=C(C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11541 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,26,49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-17?,30-16-;/t21?,24-,26?,41-,42+,43+,44+,45?;/m1./s1 C45H48CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C11541 InChIKey QBMSBXKEDANNJW-SFMCHCFXSA-H Marvin 26.1 7 2026-09-22 +C11542 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +C11542 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +C11542 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-22 +C11543 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 +C11543 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 +C11543 InChIKey FZRXVWLUOHYRDR-RDKWKEIWSA-G Marvin 26.1 7 2026-09-22 +C11544 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-22 +C11544 InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-22 +C11544 InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-22 +C11545 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +C11545 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +C11545 InChIKey VRQQVVAJGCEBJL-WTEINHRPSA-H Marvin 26.1 7 2026-09-22 +C11546 SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-22 +C11546 InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-22 +C11546 InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-22 +C11547 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(CCCCCCC[*])OC([*])=O)[C@H]2NC(=O)CC(CCCCCCC[*])OC([*])=O)[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C54H87N2O25P2R7 -4 Marvin 26.1 7 2026-09-22 +C11548 SMILE OC(CCCCCCC[*])CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[*])[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)CC(O)CCCCCCC[*])[C@H]2NC(=O)CC(O)CCCCCCC[*])[C@@H](O)[C@@H]1OC(=O)CC(O)CCCCCCC[*] C52H89N2O23P2R5 -4 Marvin 26.1 7 2026-09-22 +C11554 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +C11555 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C11555 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4-,5+,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +C11555 InChIKey MRVYFOANPDTYBY-YORTWTKJSA-F Marvin 26.1 7 2026-09-22 +C11556 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +C11557 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +C11560 SMILE Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc23)n1 C20H21N3O 0 Marvin 26.1 7 2026-09-22 +C11560 InChI InChI=1S/C20H21N3O/c1-14-11-15(2)23(21-14)13-16(24)12-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-11,16,24H,12-13H2,1-2H3 C20H21N3O 0 Marvin 26.1 7 2026-09-22 +C11560 InChIKey OMHHJCAKLOMROZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11561 SMILE Cc1cc(OCC([O-])=[NH+]c2ccc3nn(nc3c2)-c2ccccc2)cc(C)c1Cl C22H19ClN4O2 0 Marvin 26.1 7 2026-09-22 +C11561 InChI InChI=1S/C22H19ClN4O2/c1-14-10-18(11-15(2)22(14)23)29-13-21(28)24-16-8-9-19-20(12-16)26-27(25-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28) C22H19ClN4O2 0 Marvin 26.1 7 2026-09-22 +C11561 InChIKey SPTYBDFZJXCPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11562 SMILE Cc1ccc2c(C)nc(NC(=[NH2+])N=C([O-])Cc3ccc(Cl)cc3)nc2c1 C19H18ClN5O 0 Marvin 26.1 7 2026-09-22 +C11562 InChI InChI=1S/C19H18ClN5O/c1-11-3-8-15-12(2)22-19(23-16(15)9-11)25-18(21)24-17(26)10-13-4-6-14(20)7-5-13/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25,26) C19H18ClN5O 0 Marvin 26.1 7 2026-09-22 +C11562 InChIKey INZNPXHWACTNAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11563 SMILE COc1cc2cnc3n(nc(Cc4ccccc4)c3c2cc1OC)-c1ccccc1 C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +C11563 InChI InChI=1S/C25H21N3O2/c1-29-22-14-18-16-26-25-24(20(18)15-23(22)30-2)21(13-17-9-5-3-6-10-17)27-28(25)19-11-7-4-8-12-19/h3-12,14-16H,13H2,1-2H3 C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +C11563 InChIKey PEWFNMCLKSQIOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11564 SMILE Cc1ccc(OCC([O-])=[NH+]c2ccc(O)c(c2)-c2nc3ccccc3o2)cc1 C22H18N2O4 0 Marvin 26.1 7 2026-09-22 +C11564 InChI InChI=1S/C22H18N2O4/c1-14-6-9-16(10-7-14)27-13-21(26)23-15-8-11-19(25)17(12-15)22-24-18-4-2-3-5-20(18)28-22/h2-12,25H,13H2,1H3,(H,23,26) C22H18N2O4 0 Marvin 26.1 7 2026-09-22 +C11564 InChIKey HPLQXQMAOFYMSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11565 SMILE C=CCn1c2ccccc2n2cc(nc12)-c1ccccc1 C18H15N3 0 Marvin 26.1 7 2026-09-22 +C11565 InChI InChI=1S/C18H15N3/c1-2-12-20-16-10-6-7-11-17(16)21-13-15(19-18(20)21)14-8-4-3-5-9-14/h2-11,13H,1,12H2 C18H15N3 0 Marvin 26.1 7 2026-09-22 +C11565 InChIKey SSXFTSIOKPEQLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11566 SMILE COc1ccccc1-c1nc(Cc2ccc(Cl)cc2)no1 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11566 InChI InChI=1S/C16H13ClN2O2/c1-20-14-5-3-2-4-13(14)16-18-15(19-21-16)10-11-6-8-12(17)9-7-11/h2-9H,10H2,1H3 C16H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +C11566 InChIKey XARXXOJWHQUSIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11567 SMILE Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12 C18H19N3S2 0 Marvin 26.1 7 2026-09-22 +C11567 InChI InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21) C18H19N3S2 0 Marvin 26.1 7 2026-09-22 +C11567 InChIKey SGJOGZCAZRQAMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11568 SMILE CCOC(=O)Cn1c2ccccc2c2nc3cc4ccccc4cc3nc12 C22H17N3O2 0 Marvin 26.1 7 2026-09-22 +C11568 InChI InChI=1S/C22H17N3O2/c1-2-27-20(26)13-25-19-10-6-5-9-16(19)21-22(25)24-18-12-15-8-4-3-7-14(15)11-17(18)23-21/h3-12H,2,13H2,1H3 C22H17N3O2 0 Marvin 26.1 7 2026-09-22 +C11568 InChIKey AKCPGFVZRKPWCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11569 SMILE Oc1ccccc1-c1nc(-c2ccccc2O)n(n1)-c1ccccc1 C20H15N3O2 0 Marvin 26.1 7 2026-09-22 +C11569 InChI InChI=1S/C20H15N3O2/c24-17-12-6-4-10-15(17)19-21-20(16-11-5-7-13-18(16)25)23(22-19)14-8-2-1-3-9-14/h1-13,24-25H C20H15N3O2 0 Marvin 26.1 7 2026-09-22 +C11569 InChIKey ZSVXKCSZMLMPBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11570 SMILE Cc1ccc(s1)-c1nnc(o1)-c1ccccc1Cl C13H9ClN2OS 0 Marvin 26.1 7 2026-09-22 +C11570 InChI InChI=1S/C13H9ClN2OS/c1-8-6-7-11(18-8)13-16-15-12(17-13)9-4-2-3-5-10(9)14/h2-7H,1H3 C13H9ClN2OS 0 Marvin 26.1 7 2026-09-22 +C11570 InChIKey YYYQPKTVZBOSKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11571 SMILE Cc1ccc(cc1)-c1cn2c3CCCCc3sc2n1 C16H16N2S 0 Marvin 26.1 7 2026-09-22 +C11571 InChI InChI=1S/C16H16N2S/c1-11-6-8-12(9-7-11)13-10-18-14-4-2-3-5-15(14)19-16(18)17-13/h6-10H,2-5H2,1H3 C16H16N2S 0 Marvin 26.1 7 2026-09-22 +C11571 InChIKey IMUKUMUNZJILCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11572 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](NC([*])=O)C(=O)N[*] C21H32N5O13R3 0 Marvin 26.1 7 2026-09-22 +C11573 SMILE CC(C)=CCc1c([O-])c(CC=C(C)C)c2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-22 +C11573 InChI InChI=1S/C25H26O4/c1-15(2)10-12-18-23(27)19(13-11-16(3)4)25-22(24(18)28)20(26)14-21(29-25)17-8-6-5-7-9-17/h5-11,14,27-28H,12-13H2,1-4H3/p-2 C25H24O4 -2 Marvin 26.1 7 2026-09-22 +C11573 InChIKey RGGJEENSFLRVRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11574 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccccc1 C25H24O4 -2 Marvin 26.1 7 2026-09-22 +C11574 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-23-24(25(19)28)21(27)15-22(29-23)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26,28H,7,9,13H2,1-3H3/p-2/b17-12+ C25H24O4 -2 Marvin 26.1 7 2026-09-22 +C11574 InChIKey ZGOCQRKXVIGZMZ-SFQUDFHCSA-L Marvin 26.1 7 2026-09-22 +C11575 SMILE CC(C)=CCC\C(C)=C\Cc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C25H25O4 -1 Marvin 26.1 7 2026-09-22 +C11575 InChI InChI=1S/C25H26O4/c1-16(2)8-7-9-17(3)12-13-19-20(26)14-21(27)24-22(28)15-23(29-25(19)24)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,26-27H,7,9,13H2,1-3H3/p-1/b17-12+ C25H25O4 -1 Marvin 26.1 7 2026-09-22 +C11575 InChIKey LUWBCNVXYBOLTM-SFQUDFHCSA-M Marvin 26.1 7 2026-09-22 +C11576 SMILE CC(C)=CCc1c([O-])cc2OC(=C(O)C(=O)c2c1[O-])c1ccccc1 C20H16O5 -2 Marvin 26.1 7 2026-09-22 +C11576 InChI InChI=1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15-16(17(13)22)18(23)19(24)20(25-15)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3/p-2 C20H16O5 -2 Marvin 26.1 7 2026-09-22 +C11576 InChIKey DLUFCWQGHRQRMG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11577 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C11577 InChI InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +C11577 InChIKey LYISDADPVOHJBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11578 SMILE COC1=C(Oc2c(CC=C(C)C)c([O-])cc(O)c2C1=O)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-22 +C11578 InChI InChI=1S/C21H20O5/c1-12(2)9-10-14-15(22)11-16(23)17-18(24)21(25-3)19(26-20(14)17)13-7-5-4-6-8-13/h4-9,11,22-23H,10H2,1-3H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-22 +C11578 InChIKey OYPUUKBKGMMPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11579 SMILE COC1=C(Oc2c(C1=O)c(O)cc([O-])c2C(C)(C)C=C)c1ccccc1 C21H19O5 -1 Marvin 26.1 7 2026-09-22 +C11579 InChI InChI=1S/C21H20O5/c1-5-21(2,3)16-14(23)11-13(22)15-17(24)20(25-4)18(26-19(15)16)12-9-7-6-8-10-12/h5-11,22-23H,1H2,2-4H3/p-1 C21H19O5 -1 Marvin 26.1 7 2026-09-22 +C11579 InChIKey AFLRJCXCYQMRGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11580 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])c(c2O1)C(C)(C)C=C C21H19O6 -1 Marvin 26.1 7 2026-09-22 +C11580 InChI InChI=1S/C21H20O6/c1-5-21(2,3)16-14(23)10-13(22)15-17(24)18(25)19(27-20(15)16)11-6-8-12(26-4)9-7-11/h5-10,22-23,25H,1H2,2-4H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-22 +C11580 InChIKey ZETKATWNOCCPNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11581 SMILE CC(C)(C=C)c1c([O-])cc(O)c2C(=O)C(O)=C(Oc12)c1ccccc1 C20H17O5 -1 Marvin 26.1 7 2026-09-22 +C11581 InChI InChI=1S/C20H18O5/c1-4-20(2,3)15-13(22)10-12(21)14-16(23)17(24)18(25-19(14)15)11-8-6-5-7-9-11/h4-10,21-22,24H,1H2,2-3H3/p-1 C20H17O5 -1 Marvin 26.1 7 2026-09-22 +C11581 InChIKey VEXSVXVQCSMKRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11582 SMILE [Cl-].NNc1ccccc1Cl C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-22 +C11582 InChI InChI=1S/C6H7ClN2.ClH/c7-5-3-1-2-4-6(5)9-8;/h1-4,9H,8H2;1H/p-1 C6H7Cl2N2 -1 Marvin 26.1 7 2026-09-22 +C11582 InChIKey ADODRSVGNHNKAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11583 SMILE [NH3+]C(CCC([O-])=NC(CSC1CCOP(=O)(N1)N(CCCl)CCCl)C([O-])=NCC([O-])=O)C([O-])=O C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-22 +C11583 InChI InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)/p-3 C17H27Cl2N5O8PS -3 Marvin 26.1 7 2026-09-22 +C11583 InChIKey CXEDBYAXQXFDHD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11584 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)ccc12 C16H15O9 -1 Marvin 26.1 7 2026-09-22 +C11584 InChI InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O9 -1 Marvin 26.1 7 2026-09-22 +C11584 InChIKey ARQXEQLMMNGFDU-JHZZJYKESA-M Marvin 26.1 7 2026-09-22 +C11585 SMILE CC1=CC(=O)Oc2cc(OS([O-])(=O)=O)ccc12 C10H7O6S -1 Marvin 26.1 7 2026-09-22 +C11585 InChI InChI=1S/C10H8O6S/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H,12,13,14)/p-1 C10H7O6S -1 Marvin 26.1 7 2026-09-22 +C11585 InChIKey FUYLLJCBCKRIAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11586 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cccc3ccccc23)O[C@@H]([C@H]1O)C([O-])=O C16H15O7 -1 Marvin 26.1 7 2026-09-22 +C11586 InChI InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/p-1/t11-,12-,13+,14-,16+/m0/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +C11586 InChIKey KEQWBZWOGRCILF-JHZZJYKESA-M Marvin 26.1 7 2026-09-22 +C11587 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])C(C)C C31H38N6O7 -4 Marvin 26.1 7 2026-09-22 +C11587 InChI InChI=1S/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)/p-4/t21-,22+,23+,24-,26+/m0/s1 C31H38N6O7 -4 Marvin 26.1 7 2026-09-22 +C11587 InChIKey VYCMAAOURFJIHD-PJNXIOHISA-J Marvin 26.1 7 2026-09-22 +C11588 SMILE O[C@H]1C=CC=C(CCC([O-])=O)[C@H]1O C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C11588 InChI InChI=1S/C9H12O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,7,9-10,13H,4-5H2,(H,11,12)/p-1/t7-,9+/m0/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-22 +C11588 InChIKey RKDFGWAXBBGKMR-IONNQARKSA-M Marvin 26.1 7 2026-09-22 +C11589 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](CC([O-])=O)[NH+]=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1cccs1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-22 +C11589 InChI InChI=1S/C32H38N6O7S/c1-17(2)13-21-28(41)34-22(14-18-16-33-20-8-4-3-7-19(18)20)29(42)36-23(15-26(39)40)32(45)38-11-5-9-24(38)30(43)37-27(31(44)35-21)25-10-6-12-46-25/h3-4,6-8,10,12,16-17,21-24,27,33H,5,9,11,13-15H2,1-2H3,(H,34,41)(H,35,44)(H,36,42)(H,37,43)(H,39,40)/p-4/t21-,22+,23+,24-,27+/m0/s1 C32H34N6O7S -4 Marvin 26.1 7 2026-09-22 +C11589 InChIKey KXUDUVUGZWJNHV-QEXRHJMMSA-J Marvin 26.1 7 2026-09-22 +C11590 SMILE CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C(=O)C(OC(=O)C(Cc2ccccc2)N(C)C1=O)C(C)C)C(C)C C45H57N3O9 0 Marvin 26.1 7 2026-09-22 +C11590 InChI InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3 C45H57N3O9 0 Marvin 26.1 7 2026-09-22 +C11590 InChIKey GYSCAQFHASJXRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11591 SMILE [O-]S(=O)(=O)c1cc(ccc1\C=C\c1ccc(cc1S([O-])(=O)=O)N=C=S)N=C=S C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-22 +C11591 InChI InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/p-2/b2-1+ C16H8N2O6S4 -2 Marvin 26.1 7 2026-09-22 +C11591 InChIKey YSCNMFDFYJUPEF-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C11592 SMILE CCOC(=O)OC(=O)OCC C6H10O5 0 Marvin 26.1 7 2026-09-22 +C11592 InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 C6H10O5 0 Marvin 26.1 7 2026-09-22 +C11592 InChIKey FFYPMLJYZAEMQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11593 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O)c(C)c2Cc1cccnc1 C16H18N3OS 1 Marvin 26.1 7 2026-09-22 +C11593 InChI InChI=1S/C16H17N3OS/c1-9-12(7-11-5-4-6-18-8-11)13-15(10(2)14(9)20)21-16(17-3)19-13/h4-6,8,20H,7H2,1-3H3,(H,17,19)/p+1 C16H18N3OS 1 Marvin 26.1 7 2026-09-22 +C11593 InChIKey IONAQTGMWFXHIX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11594 SMILE C[NH+]=C1Nc2c(S1)c(C)c(OS([O-])(=O)=O)c(C)c2Cc1cccnc1 C16H17N3O4S2 0 Marvin 26.1 7 2026-09-22 +C11594 InChI InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22) C16H17N3O4S2 0 Marvin 26.1 7 2026-09-22 +C11594 InChIKey LPZDTQCWCMPFND-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11595 SMILE C[NH+]=C1Nc2c(S1)c(C)c(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)c(C)c2Cc1cccnc1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-22 +C11595 InChI InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1 C22H25N3O7S 0 Marvin 26.1 7 2026-09-22 +C11595 InChIKey RJBKVKVYNJTHJS-DQSYDGHTSA-N Marvin 26.1 7 2026-09-22 +C11596 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C21H27N3O5S -4 Marvin 26.1 7 2026-09-22 +C11596 InChI InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29)/p-4/t16-,17-,18-/m0/s1 C21H27N3O5S -4 Marvin 26.1 7 2026-09-22 +C11596 InChIKey PRQROPMIIGLWRP-BZSNNMDCSA-J Marvin 26.1 7 2026-09-22 +C11597 SMILE CC1CN(CC[NH2+]1)c1cc2N(C=C(C(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(=O)c2c(C)c1F)C1CC1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-22 +C11597 InChI InChI=1S/C25H30FN3O9/c1-10-8-28(6-5-27-10)15-7-14-16(11(2)17(15)26)18(30)13(9-29(14)12-3-4-12)24(36)38-25-21(33)19(31)20(32)22(37-25)23(34)35/h7,9-10,12,19-22,25,27,31-33H,3-6,8H2,1-2H3,(H,34,35)/t10?,19-,20-,21+,22-,25-/m0/s1 C25H30FN3O9 0 Marvin 26.1 7 2026-09-22 +C11597 InChIKey XFRNDEMKHRYQIZ-NWHISXNDSA-N Marvin 26.1 7 2026-09-22 +C11598 SMILE [Cl-].NO H3ClNO -1 Marvin 26.1 7 2026-09-22 +C11598 InChI InChI=1S/ClH.H3NO/c;1-2/h1H;2H,1H2/p-1 H3ClNO -1 Marvin 26.1 7 2026-09-22 +C11598 InChIKey WTDHULULXKLSOZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11599 SMILE COC(=O)c1ccccc1C1=C2C=CC(=N)C=C2Oc2cc(ccc12)[NH+]=C([O-])c1ccc(N=[N+]=[N-])c([125I])c1O C28H18IN5O5 0 Marvin 26.1 7 2026-09-22 +C11599 InChI InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31)25(29)26(20)35/h2-13,30,35H,1H3,(H,32,36)/i29-2 C28H18IN5O5 0 Marvin 26.1 7 2026-09-22 +C11599 InChIKey WFZQGPPPBBWCIP-FRTDBYGKSA-N Marvin 26.1 7 2026-09-22 +C11600 SMILE CC[C@H]1C[NH+]2CCC1C[C@H]2[C@H](O)c1ccnc2c(cccc12)[NH+]=C([O-])c1cc([125I])c(cc1O)N=[N+]=[N-] C26H28IN6O3 1 Marvin 26.1 7 2026-09-22 +C11600 InChI InChI=1S/C26H27IN6O3/c1-2-14-13-33-9-7-15(14)10-22(33)25(35)17-6-8-29-24-16(17)4-3-5-20(24)30-26(36)18-11-19(27)21(31-32-28)12-23(18)34/h3-6,8,11-12,14-15,22,25,34-35H,2,7,9-10,13H2,1H3,(H,30,36)/p+1/t14?,15?,22-,25+/m0/s1/i27-2 C26H28IN6O3 1 Marvin 26.1 7 2026-09-22 +C11600 InChIKey VWFWJPJMAFRNET-FLWCKZQTSA-O Marvin 26.1 7 2026-09-22 +C11601 SMILE [O-][Cl+3]([O-])([O-])[O-].CCN1C(Sc2ccccc12)=CC=CC=C1C=CC(C=C1)=[N+](C)C C21H23ClN2O4S 0 Marvin 26.1 7 2026-09-22 +C11601 InChI InChI=1S/C21H23N2S.ClO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;/q+1;-1 C21H24ClN2O4S 1 Marvin 26.1 7 2026-09-22 +C11601 InChIKey WWCRHACMNWJBPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11602 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccccc1)C([O-])=[NH+]c1ccc2ccccc2c1 C25H31N6O2 1 Marvin 26.1 7 2026-09-22 +C11602 InChI InChI=1S/C25H30N6O2/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29)/p+1/t21-,22-/m0/s1 C25H31N6O2 1 Marvin 26.1 7 2026-09-22 +C11602 InChIKey ZNHUFUZDUQRKBB-VXKWHMMOSA-O Marvin 26.1 7 2026-09-22 +C11603 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCCN(CCCl)c1ccc(CC([NH3+])C([O-])=O)cc1)C([O-])=NCC([O-])=O)C([O-])=O C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-22 +C11603 InChI InChI=1S/C23H34ClN5O8S/c24-7-8-29(15-3-1-14(2-4-15)11-17(26)23(36)37)9-10-38-13-18(21(33)27-12-20(31)32)28-19(30)6-5-16(25)22(34)35/h1-4,16-18H,5-13,25-26H2,(H,27,33)(H,28,30)(H,31,32)(H,34,35)(H,36,37)/p-3/t16-,17?,18-/m0/s1 C23H31ClN5O8S -3 Marvin 26.1 7 2026-09-22 +C11603 InChIKey FVSFUWLXGAPZDK-RGBJRUIASA-K Marvin 26.1 7 2026-09-22 +C11604 SMILE CC(C)C[C@H](N=C([O-])OC(C)(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CCCNC(N)=[NH2+])C=O C23H42N6O5 -2 Marvin 26.1 7 2026-09-22 +C11604 InChI InChI=1S/C23H44N6O5/c1-14(2)11-17(19(31)27-16(13-30)9-8-10-26-21(24)25)28-20(32)18(12-15(3)4)29-22(33)34-23(5,6)7/h13-18H,8-12H2,1-7H3,(H,27,31)(H,28,32)(H,29,33)(H4,24,25,26)/p-2/t16?,17?,18-/m0/s1 C23H42N6O5 -2 Marvin 26.1 7 2026-09-22 +C11604 InChIKey DBKWAMISRGINGJ-ABHNRTSZSA-L Marvin 26.1 7 2026-09-22 +C11605 SMILE CC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C11H9N3O7S -2 Marvin 26.1 7 2026-09-22 +C11605 InChI InChI=1S/C11H11N3O7S/c1-6(15)12-8(11(16)17)5-22-10-3-2-7(13(18)19)4-9(10)14(20)21/h2-4,8H,5H2,1H3,(H,12,15)(H,16,17)/p-2/t8-/m0/s1 C11H9N3O7S -2 Marvin 26.1 7 2026-09-22 +C11605 InChIKey DKCMLZRPNSABAR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +C11606 SMILE CCCCC(N=C([O-])C(Cc1ccccc1)N=C(C)O)C([O-])=NC(CCCNC(N)=[NH2+])C([O-])=NC(Cc1ccccc1)C([O-])=N C32H43N8O5 -3 Marvin 26.1 7 2026-09-22 +C11606 InChI InChI=1S/C32H46N8O5/c1-3-4-16-24(39-31(45)27(37-21(2)41)20-23-14-9-6-10-15-23)29(43)38-25(17-11-18-36-32(34)35)30(44)40-26(28(33)42)19-22-12-7-5-8-13-22/h5-10,12-15,24-27H,3-4,11,16-20H2,1-2H3,(H2,33,42)(H,37,41)(H,38,43)(H,39,45)(H,40,44)(H4,34,35,36)/p-3 C32H43N8O5 -3 Marvin 26.1 7 2026-09-22 +C11606 InChIKey GPNWSJNNYYTLLQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11607 SMILE CC(C)CC(N=C(C)O)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(CC(C)C)C([O-])=NC(Cc1ccc(O)cc1)C([O-])=N C41H63N7O8 -6 Marvin 26.1 7 2026-09-22 +C11607 InChI InChI=1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/p-6 C41H63N7O8 -6 Marvin 26.1 7 2026-09-22 +C11607 InChIKey PKAUOYHYQUVDTL-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C11608 SMILE CC(C)(Oc1ccc(cc1)C1CCCc2ccccc12)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H29O9 -1 Marvin 26.1 7 2026-09-22 +C11608 InChI InChI=1S/C26H30O9/c1-26(2,25(32)34-24-21(29)19(27)20(28)22(33-24)23(30)31)35-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18-22,24,27-29H,5,7,9H2,1-2H3,(H,30,31)/p-1/t18?,19-,20-,21+,22-,24-/m0/s1 C26H29O9 -1 Marvin 26.1 7 2026-09-22 +C11608 InChIKey JGFJGYHYYUXOAR-OWOUXODFSA-M Marvin 26.1 7 2026-09-22 +C11609 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-22 +C11609 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-22 +C11609 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-22 +C11610 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])C[C@H](O)[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@@H](N=C([O-])C(C)C)C(C)C)C(C)C)[C@@H](O)CC([O-])=O C33H55N5O9 -6 Marvin 26.1 7 2026-09-22 +C11610 InChI InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17(3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/p-6/t21-,22-,23-,24-,25-,28-,29-/m0/s1 C33H55N5O9 -6 Marvin 26.1 7 2026-09-22 +C11610 InChIKey QNPQJKICJQEMBY-DAOOESDTSA-H Marvin 26.1 7 2026-09-22 +C11611 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-22 +C11611 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-22 +C11611 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +C11612 SMILE CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CCNC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC1=O)[C@@H](C)O)NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](NC(=O)[C@H](CC[NH3+])NC(=O)CCCCC(C)C[*])[C@@H](C)O C55H100N16O13R 5 Marvin 26.1 7 2026-09-22 +C11615 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-22 +C11615 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3 C45H51N8O10 -3 Marvin 26.1 7 2026-09-22 +C11615 InChIKey YGXCETJZBDTKRY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11616 SMILE CCC1N=C([O-])C(N=C([O-])c2ncccc2O)C(C)OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(NC)cc2)N(C)C(=O)C2CCCN2C1=O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-22 +C11616 InChI InChI=1S/C44H52N8O10/c1-5-30-41(58)51-21-10-13-31(51)42(59)50(4)33(23-26-15-17-28(45-3)18-16-26)43(60)52-22-19-29(53)24-32(52)38(55)49-36(27-11-7-6-8-12-27)44(61)62-25(2)35(39(56)47-30)48-40(57)37-34(54)14-9-20-46-37/h6-9,11-12,14-18,20,25,30-33,35-36,45,54H,5,10,13,19,21-24H2,1-4H3,(H,47,56)(H,48,57)(H,49,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-22 +C11616 InChIKey PCOXSOQWQVRJCH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11617 SMILE CC1OC(=O)C(N=C([O-])C2CC(=O)CCN2C(=O)C(Cc2ccc(cc2)N(C)C)N(C)C(=O)C2CCCN2C(=O)C(C)N=C([O-])C1N=C([O-])c1ncccc1O)c1ccccc1 C44H49N8O10 -3 Marvin 26.1 7 2026-09-22 +C11617 InChI InChI=1S/C44H52N8O10/c1-25-41(58)51-21-10-13-31(51)42(59)50(5)33(23-27-15-17-29(18-16-27)49(3)4)43(60)52-22-19-30(53)24-32(52)38(55)48-36(28-11-7-6-8-12-28)44(61)62-26(2)35(39(56)46-25)47-40(57)37-34(54)14-9-20-45-37/h6-9,11-12,14-18,20,25-26,31-33,35-36,54H,10,13,19,21-24H2,1-5H3,(H,46,56)(H,47,57)(H,48,55)/p-3 C44H49N8O10 -3 Marvin 26.1 7 2026-09-22 +C11617 InChIKey BYRKDHSWMQLYJB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C11618 SMILE [Cl-].[Cl-].COc1ccc(C[C@H]([NH3+])C([O-])=NC2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-22 +C11618 InChI InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/p-2/t14-,15+,16?,18+,22+;;/m0../s1 C22H29Cl2N7O5 -2 Marvin 26.1 7 2026-09-22 +C11618 InChIKey MKSVFGKWZLUTTO-USYAMCSGSA-L Marvin 26.1 7 2026-09-22 +C11619 SMILE [Cl-].[Cl-].CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-22 +C11619 InChI InChI=1S/C14H24N2O7.2ClH/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;;/h5,7-13,15-16,18-20H,4H2,1-3H3;2*1H/p-1/t5-,7-,8+,9+,10+,11-,12-,13+,14+;;/m1../s1 C14H25Cl2N2O7 -1 Marvin 26.1 7 2026-09-22 +C11619 InChIKey FOGDPGQSHLLYIK-XYQGXRRISA-M Marvin 26.1 7 2026-09-22 +C11620 SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +C11620 InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +C11620 InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11621 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1)c1ccccc1 C16H11O4 -1 Marvin 26.1 7 2026-09-22 +C11621 InChI InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-22 +C11621 InChIKey IRZVHDLBAYNPCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11622 SMILE CN(C)c1ccc2c(-c3ccc(CCl)cc3)c3ccc(cc3[o+]c2c1)N(C)C C24H24ClN2O 1 Marvin 26.1 7 2026-09-22 +C11622 InChI InChI=1S/C24H24ClN2O/c1-26(2)18-9-11-20-22(13-18)28-23-14-19(27(3)4)10-12-21(23)24(20)17-7-5-16(15-25)6-8-17/h5-14H,15H2,1-4H3/q+1 C24H24ClN2O 1 Marvin 26.1 7 2026-09-22 +C11622 InChIKey XUDZMIGAJMGETI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11626 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H60N4O13S 0 Marvin 26.1 7 2026-09-22 +C11626 InChI InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H60N4O13S 0 Marvin 26.1 7 2026-09-22 +C11626 InChIKey KDQAABAKXDWYSZ-JKDPCDLQSA-N Marvin 26.1 7 2026-09-22 +C11627 SMILE O.O.O.O.[VH3] H11O4V 0 Marvin 26.1 7 2026-09-22 +C11627 InChI InChI=1S/4H2O.V.3H/h4*1H2;;;; H11O4V 0 Marvin 26.1 7 2026-09-22 +C11627 InChIKey WLKFZIPHAMZKFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11628 SMILE [Cl-].[Cl-].NC(=[NH2+])c1ccc(N)cc1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-22 +C11628 InChI InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H/p-1 C7H10Cl2N3 -1 Marvin 26.1 7 2026-09-22 +C11628 InChIKey GHEHNICLPWTXJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11629 SMILE CC([O-])=NC(CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCC([O-])=O)[C@@H](O)CCCC([O-])=O)C([O-])=O C25H33NO8S -4 Marvin 26.1 7 2026-09-22 +C11629 InChI InChI=1S/C25H37NO8S/c1-19(27)26-20(25(33)34)18-35-22(21(28)14-13-17-24(31)32)15-11-9-7-5-3-2-4-6-8-10-12-16-23(29)30/h3-7,9,11,15,20-22,28H,2,8,10,12-14,16-18H2,1H3,(H,26,27)(H,29,30)(H,31,32)(H,33,34)/p-4/b5-3-,6-4-,9-7+,15-11+/t20?,21-,22+/m0/s1 C25H33NO8S -4 Marvin 26.1 7 2026-09-22 +C11629 InChIKey CDLXVLKWNIXANF-KNJAQYGHSA-J Marvin 26.1 7 2026-09-22 +C11630 SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +C11630 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +C11630 InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-22 +C11631 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)n1cnc2c(O)ncnc12 C10H9N4O6 -1 Marvin 26.1 7 2026-09-22 +C11631 InChI InChI=1S/C10H10N4O6/c15-4-5(16)9(20-6(4)10(18)19)14-2-13-3-7(14)11-1-12-8(3)17/h1-2,4-6,9,15-16H,(H,18,19)(H,11,12,17)/p-1/t4-,5+,6-,9+/m0/s1 C10H9N4O6 -1 Marvin 26.1 7 2026-09-22 +C11631 InChIKey YALKLGGFZOUJBN-SOVPELCUSA-M Marvin 26.1 7 2026-09-22 +C11632 SMILE COC(=O)C1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +C11632 InChI InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17-,18-,21?/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +C11632 InChIKey BRJNQOSDCDNITN-WBOATDDDSA-N Marvin 26.1 7 2026-09-22 +C11633 SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C11633 InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17-,18-/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C11633 InChIKey MHASSCPGKAMILD-MIOJWWSHSA-N Marvin 26.1 7 2026-09-22 +C11634 SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C11634 InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17-,18-/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C11634 InChIKey MHASSCPGKAMILD-VICVVEARSA-N Marvin 26.1 7 2026-09-22 +C11635 SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1C3CO C19H22N2O 0 Marvin 26.1 7 2026-09-22 +C11635 InChI InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15?,17-,18-/m0/s1 C19H22N2O 0 Marvin 26.1 7 2026-09-22 +C11635 InChIKey VXTDUGOBAOLMED-GJKVQYCKSA-N Marvin 26.1 7 2026-09-22 +C11636 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-22 +C11636 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-22 +C11636 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-22 +C11637 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-22 +C11637 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,14-21,25-26H,4,7-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-22 +C11637 InChIKey LNOFKAWCANXKAC-LLQZFEROSA-M Marvin 26.1 7 2026-09-22 +C11638 SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C11638 InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C11638 InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11639 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]2[C@@H]1CC=C2COC(C)=O C27H34O15 0 Marvin 26.1 7 2026-09-22 +C11639 InChI InChI=1S/C27H34O15/c1-12(28)35-9-17-7-8-18-19(25(33)34-6)10-37-26(21(17)18)42-27-24(40-16(5)32)23(39-15(4)31)22(38-14(3)30)20(41-27)11-36-13(2)29/h7,10,18,20-24,26-27H,8-9,11H2,1-6H3/t18-,20-,21-,22-,23+,24-,26+,27+/m1/s1 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InChI=1S/C21H24N2O4/c1-11(24)21-9-12(18(25)26-2)16-20(13-5-3-4-6-14(13)22-16)7-8-23(19(20)21)10-15-17(21)27-15/h3-6,11,15,17,19,22,24H,7-10H2,1-2H3/p+1/t11?,15?,17?,19-,20+,21+/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C11677 InChIKey QVNXPWJNUKKMHP-SJSDVCPDSA-O Marvin 26.1 7 2026-09-22 +C11678 SMILE COC(=O)C(=C/O)\[C@@H](C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21)[C@@H](C=C)C=O C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C11678 InChI InChI=1S/C21H24N2O4/c1-3-13(11-24)16(17(12-25)21(26)27-2)10-19-20-15(8-9-22-19)14-6-4-5-7-18(14)23-20/h3-7,11-13,16,19,22-23,25H,1,8-10H2,2H3/p+1/b17-12-/t13-,16-,19-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +C11678 InChIKey ZNZYKNKBJPZETN-WELNAUFTSA-O Marvin 26.1 7 2026-09-22 +C11679 SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C[C@@H]1C=C C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11679 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11679 InChIKey ALAYFJAHDKALQW-AXHNFQJDSA-O Marvin 26.1 7 2026-09-22 +C11680 SMILE COC(=O)C1=CO[C@@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11680 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11680 InChIKey BXTHVTLKWJZGAA-ODYMNIRHSA-O Marvin 26.1 7 2026-09-22 +C11681 SMILE COC(=O)C1=CO[C@H](C)C2=C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11681 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/p+1/t12-,15+,19+/m1/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11681 InChIKey BXTHVTLKWJZGAA-YFROIQMUSA-O Marvin 26.1 7 2026-09-22 +C11682 SMILE COC(=O)C1=CO[C@@H](C)[C@@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +C11682 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16-,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +C11682 InChIKey GRTOGORTSDXSFK-DLLGKBFGSA-O Marvin 26.1 7 2026-09-22 +C11683 SMILE COC(=O)C1=CO[C@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +C11683 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15+,16-,19+/m1/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +C11683 InChIKey GRTOGORTSDXSFK-XIEZEKGWSA-O Marvin 26.1 7 2026-09-22 +C11684 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C27H31N5O7S -4 Marvin 26.1 7 2026-09-22 +C11684 InChI InChI=1S/C27H35N5O7S/c1-40-12-11-21(27(38)39)32-26(37)22(14-17-5-3-2-4-6-17)31-24(35)16-29-23(34)15-30-25(36)20(28)13-18-7-9-19(33)10-8-18/h2-10,20-22,33H,11-16,28H2,1H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)(H,38,39)/p-4/t20-,21-,22-/m0/s1 C27H31N5O7S -4 Marvin 26.1 7 2026-09-22 +C11684 InChIKey YFGBQHOOROIVKG-FKBYEOEOSA-J Marvin 26.1 7 2026-09-22 +C11685 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +C11685 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +C11685 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11686 SMILE Oc1ncc(N(CCCl)CCCl)c(O)n1 C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11686 InChI InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15) C8H11Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C11686 InChIKey IDPUKCWIGUEADI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11687 SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-22 +C11687 InChI InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-22 +C11687 InChIKey NOWKCMXCCJGMRR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11688 SMILE CC(C)C[C@@H]1NC2N(C1=O)c1ccccc1C2(O)C[C@@H]1N=C(O)c2ccccc2N2C(=O)c3ccccc3N=C12 C31H29N5O4 0 Marvin 26.1 7 2026-09-22 +C11688 InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30?,31?/m0/s1 C31H29N5O4 0 Marvin 26.1 7 2026-09-22 +C11688 InChIKey MGMRIOLWEROPJY-FEMCMSFOSA-N Marvin 26.1 7 2026-09-22 +C11689 SMILE CO[C@H](CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-22 +C11689 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-22 +C11689 InChIKey LUEYTMPPCOCKBX-KWYHTCOPSA-N Marvin 26.1 7 2026-09-22 +C11690 SMILE Clc1ccc(cn1)[C@H]1CC2CC[C@@H]1[NH2+]2 C11H14ClN2 1 Marvin 26.1 7 2026-09-22 +C11690 InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/p+1/t8?,9-,10+/m1/s1 C11H14ClN2 1 Marvin 26.1 7 2026-09-22 +C11690 InChIKey NLPRAJRHRHZCQQ-XVBQNVSMSA-O Marvin 26.1 7 2026-09-22 +C11691 SMILE COC(=O)[C@@]1(CO)[C@H]2CCN(C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +C11691 InChI InChI=1S/C21H26N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,17,22,24H,8-13H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +C11691 InChIKey MBXJCHZRHROMQA-OSZHWHEXSA-N Marvin 26.1 7 2026-09-22 +C11692 SMILE OCC1(O)[C@H]2OC3(O)OC1C1C(O)NC(=[NH2+])NC1(C2O)[C@@H]3O C11H18N3O8 1 Marvin 26.1 7 2026-09-22 +C11692 InChI InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/p+1/t2?,3?,4?,5-,6?,7-,9?,10?,11?/m0/s1 C11H18N3O8 1 Marvin 26.1 7 2026-09-22 +C11692 InChIKey CFMYXEVWODSLAX-UFHSVNPDSA-O Marvin 26.1 7 2026-09-22 +C11694 SMILE [O-]C(=N)C1=CN(c2ccc(F)cc2)c2cc(ccc2C1=O)-c1ccncc1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-22 +C11694 InChI InChI=1S/C21H14FN3O2/c22-15-2-4-16(5-3-15)25-12-18(21(23)27)20(26)17-6-1-14(11-19(17)25)13-7-9-24-10-8-13/h1-12H,(H2,23,27)/p-1 C21H13FN3O2 -1 Marvin 26.1 7 2026-09-22 +C11694 InChIKey ACBLGRAOCIXXAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11695 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-22 +C11695 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-22 +C11695 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +C11696 SMILE CC(C)[NH2+]CC(O)COc1ccc(cc1)[NH+]=C(C)[O-] C14H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11696 InChI InChI=1S/C14H22N2O3/c1-10(2)15-8-13(18)9-19-14-6-4-12(5-7-14)16-11(3)17/h4-7,10,13,15,18H,8-9H2,1-3H3,(H,16,17)/p+1 C14H23N2O3 1 Marvin 26.1 7 2026-09-22 +C11696 InChIKey DURULFYMVIFBIR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11697 SMILE CC1(C)Oc2ccc(cc2[C@H]([C@@H]1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C11697 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m1/s1 C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C11697 InChIKey TVZCRIROJQEVOT-CABCVRRESA-N Marvin 26.1 7 2026-09-22 +C11698 SMILE CCC[NH+](CCC)C1CCc2c(F)ccc(O)c2C1 C16H25FNO 1 Marvin 26.1 7 2026-09-22 +C11698 InChI InChI=1S/C16H24FNO/c1-3-9-18(10-4-2)12-5-6-13-14(11-12)16(19)8-7-15(13)17/h7-8,12,19H,3-6,9-11H2,1-2H3/p+1 C16H25FNO 1 Marvin 26.1 7 2026-09-22 +C11698 InChIKey FNKBVTBXFLSTPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11699 SMILE CC(C)c1nc(cc(-c2ccc(F)cc2)c1\C=C\[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1 C27H26FNO3 0 Marvin 26.1 7 2026-09-22 +C11699 InChI InChI=1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1 C27H26FNO3 0 Marvin 26.1 7 2026-09-22 +C11699 InChIKey LJIZUXQINHXGAO-ITWZMISCSA-N Marvin 26.1 7 2026-09-22 +C11700 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-22 +C11700 InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-22 +C11700 InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-22 +C11701 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1Cl C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-22 +C11701 InChI InChI=1S/C13H12Cl2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12Cl2N6O 0 Marvin 26.1 7 2026-09-22 +C11701 InChIKey CMGCKUPKNSSPER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11702 SMILE [O-]C(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-22 +C11702 InChI InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)/p-1 C13H7Cl2O4S -1 Marvin 26.1 7 2026-09-22 +C11702 InChIKey AGHANLSBXUWXTB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11703 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C11703 InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H18NO3 1 Marvin 26.1 7 2026-09-22 +C11703 InChIKey JWZZKOKVBUJMES-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C11704 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Br)sc1-c1ccc(F)cc1 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-22 +C11704 InChI InChI=1S/C17H12BrFO2S2/c1-23(20,21)14-8-4-11(5-9-14)15-10-16(18)22-17(15)12-2-6-13(19)7-3-12/h2-10H,1H3 C17H12BrFO2S2 0 Marvin 26.1 7 2026-09-22 +C11704 InChIKey AJFTZWGGHJXZOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11705 SMILE CS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-22 +C11705 InChI InChI=1S/C17H12F4N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12F4N2O2S 0 Marvin 26.1 7 2026-09-22 +C11705 InChIKey JHBIMJKLBUMNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11706 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(CCC1)c1ccc(F)cc1 C18H17FO2S 0 Marvin 26.1 7 2026-09-22 +C11706 InChI InChI=1S/C18H17FO2S/c1-22(20,21)16-11-7-14(8-12-16)18-4-2-3-17(18)13-5-9-15(19)10-6-13/h5-12H,2-4H2,1H3 C18H17FO2S 0 Marvin 26.1 7 2026-09-22 +C11706 InChIKey GJGZQTGPOKPFES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11707 SMILE CC(C)[NH2+]CC(O)c1ccc2ccccc2c1 C15H20NO 1 Marvin 26.1 7 2026-09-22 +C11707 InChI InChI=1S/C15H19NO/c1-11(2)16-10-15(17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15-17H,10H2,1-2H3/p+1 C15H20NO 1 Marvin 26.1 7 2026-09-22 +C11707 InChIKey HRSANNODOVBCST-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11708 SMILE CC[NH+]1CCCC1CN=C([O-])c1cc(ccc1OC)S(=O)(=O)CC C17H26N2O4S 0 Marvin 26.1 7 2026-09-22 +C11708 InChI InChI=1S/C17H26N2O4S/c1-4-19-10-6-7-13(19)12-18-17(20)15-11-14(24(21,22)5-2)8-9-16(15)23-3/h8-9,11,13H,4-7,10,12H2,1-3H3,(H,18,20) C17H26N2O4S 0 Marvin 26.1 7 2026-09-22 +C11708 InChIKey UNRHXEPDKXPRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11709 SMILE CC[NH+]1CCCC1c1ccc([nH]1)-c1cc(ccc1OC)S(=O)(=O)CC C19H27N2O3S 1 Marvin 26.1 7 2026-09-22 +C11709 InChI InChI=1S/C19H26N2O3S/c1-4-21-12-6-7-18(21)17-10-9-16(20-17)15-13-14(25(22,23)5-2)8-11-19(15)24-3/h8-11,13,18,20H,4-7,12H2,1-3H3/p+1 C19H27N2O3S 1 Marvin 26.1 7 2026-09-22 +C11709 InChIKey PWMDANRQWZFAPB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11710 SMILE CN1c2ccccc2C(=N[C@H](N=C(O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 C25H20N4O2 0 Marvin 26.1 7 2026-09-22 +C11710 InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1 C25H20N4O2 0 Marvin 26.1 7 2026-09-22 +C11710 InChIKey NFHRQQKPEBFUJK-HSZRJFAPSA-N Marvin 26.1 7 2026-09-22 +C11711 SMILE [O-]C(=O)CCC(=O)N1CCC[C@H]1C([O-])=O C9H11NO5 -2 Marvin 26.1 7 2026-09-22 +C11711 InChI InChI=1S/C9H13NO5/c11-7(3-4-8(12)13)10-5-1-2-6(10)9(14)15/h6H,1-5H2,(H,12,13)(H,14,15)/p-2/t6-/m0/s1 C9H11NO5 -2 Marvin 26.1 7 2026-09-22 +C11711 InChIKey NEBOPDYAXPDYHQ-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C11712 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@@H]1CCC([O-])=N1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=O C53H70N14O12 -6 Marvin 26.1 7 2026-09-22 +C11712 InChI InChI=1S/C53H76N14O12/c1-3-29(2)43(51(77)66-25-9-16-39(66)50(76)67-26-10-17-40(67)52(78)79)63-45(71)34(18-20-41(54)68)60-46(72)37-14-7-23-64(37)48(74)35(13-6-22-57-53(55)56)61-47(73)38-15-8-24-65(38)49(75)36(62-44(70)33-19-21-42(69)59-33)27-30-28-58-32-12-5-4-11-31(30)32/h4-5,11-12,28-29,33-40,43,58H,3,6-10,13-27H2,1-2H3,(H2,54,68)(H,59,69)(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,78,79)(H4,55,56,57)/p-6/t29-,33-,34-,35-,36-,37-,38-,39-,40-,43-/m0/s1 C53H70N14O12 -6 Marvin 26.1 7 2026-09-22 +C11712 InChIKey UUUHXMGGBIUAPW-CSCXCSGISA-H Marvin 26.1 7 2026-09-22 +C11713 SMILE Oc1ccc2ccccc2c1 C10H8O 0 Marvin 26.1 7 2026-09-22 +C11713 InChI InChI=1S/C10H8O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-22 +C11713 InChIKey JWAZRIHNYRIHIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11714 SMILE Oc1cccc2ccccc12 C10H8O 0 Marvin 26.1 7 2026-09-22 +C11714 InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-22 +C11714 InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11715 SMILE CC[NH+](CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12 C20H25N2OS 1 Marvin 26.1 7 2026-09-22 +C11715 InChI InChI=1S/C20H24N2OS/c1-4-22(5-2)13-12-21-16-11-10-14(3)20-18(16)19(23)15-8-6-7-9-17(15)24-20/h6-11,21H,4-5,12-13H2,1-3H3/p+1 C20H25N2OS 1 Marvin 26.1 7 2026-09-22 +C11715 InChIKey FBQPGGIHOFZRGH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11716 SMILE CC[NH+](CC)CCNc1ccc(C)c(Cl)c1 C13H22ClN2 1 Marvin 26.1 7 2026-09-22 +C11716 InChI InChI=1S/C13H21ClN2/c1-4-16(5-2)9-8-15-12-7-6-11(3)13(14)10-12/h6-7,10,15H,4-5,8-9H2,1-3H3/p+1 C13H22ClN2 1 Marvin 26.1 7 2026-09-22 +C11716 InChIKey PYCSFZRHAYWHQB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11717 SMILE CN=C([O-])C(N=C([O-])[C@H](CC(C)C)N=C([O-])C(S)CCN1C(=O)CCC1=O)C(C)(C)C C21H33N4O5S -3 Marvin 26.1 7 2026-09-22 +C11717 InChI InChI=1S/C21H36N4O5S/c1-12(2)11-13(18(28)24-17(20(30)22-6)21(3,4)5)23-19(29)14(31)9-10-25-15(26)7-8-16(25)27/h12-14,17,31H,7-11H2,1-6H3,(H,22,30)(H,23,29)(H,24,28)/p-3/t13-,14?,17?/m0/s1 C21H33N4O5S -3 Marvin 26.1 7 2026-09-22 +C11717 InChIKey JSAZXDIRFNTFPR-CBCUQQMYSA-K Marvin 26.1 7 2026-09-22 +C11718 SMILE Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C11718 InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C11718 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11719 SMILE CS(=O)(=O)c1ccc(cc1)-c1cc(Cl)cnc1-c1cccnc1 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C11719 InChI InChI=1S/C17H13ClN2O2S/c1-23(21,22)15-6-4-12(5-7-15)16-9-14(18)11-20-17(16)13-3-2-8-19-10-13/h2-11H,1H3 C17H13ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C11719 InChIKey CUVUXNULRBGYON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11720 SMILE C[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCC[C@H]1C([O-])=O C18H23N2O5 -1 Marvin 26.1 7 2026-09-22 +C11720 InChI InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14-,15-/m0/s1 C18H23N2O5 -1 Marvin 26.1 7 2026-09-22 +C11720 InChIKey LZFZMUMEGBBDTC-QEJZJMRPSA-M Marvin 26.1 7 2026-09-22 +C11721 SMILE COCCOCC(CC1(CCCC1)C([O-])=N[C@H]1CC[C@H](CC1)C([O-])=O)C([O-])=O C20H30NO7 -3 Marvin 26.1 7 2026-09-22 +C11721 InChI InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/p-3/t14-,15?,16+ C20H30NO7 -3 Marvin 26.1 7 2026-09-22 +C11721 InChIKey ACZWIDANLCXHBM-SKBLSWPDSA-K Marvin 26.1 7 2026-09-22 +C11723 SMILE CN1C(=O)N=C([O-])C(C)(C2=CCCCC2)C1=O C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C11723 InChI InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C11723 InChIKey UYXAWHWODHRRMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11724 SMILE CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1.Oc1c(cc2ccccc2c1Cc1c(O)c(cc2ccccc12)C([O-])=O)C([O-])=O C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-22 +C11724 InChI InChI=1S/C23H16O6.2C11H14ClN5/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;2*1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*3-6H,1-2H3,(H4,13,14,15,16)/p+2 C45H46Cl2N10O6 2 Marvin 26.1 7 2026-09-22 +C11724 InChIKey LUNRMKZYOGNOTR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C11725 SMILE CN(C(=O)CN=C([O-])[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-22 +C11725 InChI InChI=1S/C22H27ClN4O3/c1-27(20(28)14-26-22(30)18(25)9-5-6-12-24)19-11-10-16(23)13-17(19)21(29)15-7-3-2-4-8-15/h2-4,7-8,10-11,13,18H,5-6,9,12,14,24-25H2,1H3,(H,26,30)/p+1/t18-/m0/s1 C22H28ClN4O3 1 Marvin 26.1 7 2026-09-22 +C11725 InChIKey LTKOVYBBGBGKTA-SFHVURJKSA-O Marvin 26.1 7 2026-09-22 +C11726 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +C11726 InChI InChI=1S/C27H42Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)37-20-23(30-27(34)26(28)29)25(33)21-16-18-22(19-17-21)31(35)36/h16-19,23,25-26,33H,2-15,20H2,1H3,(H,30,34)/p-1/t23-,25-/m1/s1 C27H41Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +C11726 InChIKey PXKHGMGELZGJQE-ILBGXUMGSA-M Marvin 26.1 7 2026-09-22 +C11727 SMILE O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-22 +C11727 InChI InChI=1S/C15H16Cl2N2O8/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21)/p-2/t10-,13-/m1/s1 C15H14Cl2N2O8 -2 Marvin 26.1 7 2026-09-22 +C11727 InChIKey LIRCDOVJWUGTMW-ZWNOBZJWSA-L Marvin 26.1 7 2026-09-22 +C11728 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1O C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-22 +C11728 InChI InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/p-2/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 C18H32ClN2O8PS -2 Marvin 26.1 7 2026-09-22 +C11728 InChIKey UFUVLHLTWXBHGZ-MGZQPHGTSA-L Marvin 26.1 7 2026-09-22 +C11729 SMILE CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22N3O4S -1 Marvin 26.1 7 2026-09-22 +C11729 InChI InChI=1S/C19H23N3O4S/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10/h5-9,11-13,16,20H,1-4H3,(H,25,26)/p-1/t11-,12-,13+,16-/m1/s1 C19H22N3O4S -1 Marvin 26.1 7 2026-09-22 +C11729 InChIKey DXVUYOAEDJXBPY-NFFDBFGFSA-M Marvin 26.1 7 2026-09-22 +C11730 SMILE Oc1cccc(c1)-c1c2CCc(n2)c(-c2cccc(O)c2)c2ccc([nH]2)c(-c2cccc(O)c2)c2ccc(n2)c(-c2cccc(O)c2)c2ccc1[nH]2 C44H32N4O4 0 Marvin 26.1 7 2026-09-22 +C11730 InChI InChI=1S/C44H32N4O4/c49-29-9-1-5-25(21-29)41-33-13-15-35(45-33)42(26-6-2-10-30(50)22-26)37-17-19-39(47-37)44(28-8-4-12-32(52)24-28)40-20-18-38(48-40)43(36-16-14-34(41)46-36)27-7-3-11-31(51)23-27/h1-17,19,21-24,46-47,49-52H,18,20H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40- C44H32N4O4 0 Marvin 26.1 7 2026-09-22 +C11730 InChIKey LYPFDBRUNKHDGX-LWQDQPMZSA-N Marvin 26.1 7 2026-09-22 +C11731 SMILE OC(=N)c1cccc(Cl)c1 C7H6ClNO 0 Marvin 26.1 7 2026-09-22 +C11731 InChI InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10) C7H6ClNO 0 Marvin 26.1 7 2026-09-22 +C11731 InChIKey MJTGQALMWUUPQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11732 SMILE CCOP(=O)(OCC)Oc1ccccc1 C10H15O4P 0 Marvin 26.1 7 2026-09-22 +C11732 InChI InChI=1S/C10H15O4P/c1-3-12-15(11,13-4-2)14-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3 C10H15O4P 0 Marvin 26.1 7 2026-09-22 +C11732 InChIKey DHTQKXHLXVUBCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11733 SMILE C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C C16H38N2 2 Marvin 26.1 7 2026-09-22 +C11733 InChI InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2 C16H38N2 2 Marvin 26.1 7 2026-09-22 +C11733 InChIKey MTCUAOILFDZKCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11734 SMILE Fc1ccc(cc1)C(=O)C1CC[NH+](CCN2C([S-])=[NH+]c3ccccc3C2=O)CC1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-22 +C11734 InChI InChI=1S/C22H22FN3O2S/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)/p+1 C22H23FN3O2S 1 Marvin 26.1 7 2026-09-22 +C11734 InChIKey SMYALUSCZJXWHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11735 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C11735 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +C11735 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11736 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-22 +C11736 InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-22 +C11736 InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +C11737 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C24H21N5O6 -2 Marvin 26.1 7 2026-09-22 +C11737 InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H6,25,26,27,28,30,31,32,33,34,35)/p-2/t19-/m0/s1 C24H21N5O6 -2 Marvin 26.1 7 2026-09-22 +C11737 InChIKey ISNNNLOJSFNEQM-IBGZPJMESA-L Marvin 26.1 7 2026-09-22 +C11738 SMILE Clc1cccc(c1)N1CC[NH2+]CC1 C10H14ClN2 1 Marvin 26.1 7 2026-09-22 +C11738 InChI InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2/p+1 C10H14ClN2 1 Marvin 26.1 7 2026-09-22 +C11738 InChIKey VHFVKMTVMIZMIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11739 SMILE Cn1ccc2cc(NC([O-])=[NH+]c3cccnc3)ccc12 C15H14N4O 0 Marvin 26.1 7 2026-09-22 +C11739 InChI InChI=1S/C15H14N4O/c1-19-8-6-11-9-12(4-5-14(11)19)17-15(20)18-13-3-2-7-16-10-13/h2-10H,1H3,(H2,17,18,20) C15H14N4O 0 Marvin 26.1 7 2026-09-22 +C11739 InChIKey OJZZJTLBYXHUSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11740 SMILE Cn1ccc2cc3N(CCc3cc12)C([O-])=[NH+]c1cccnc1 C17H16N4O 0 Marvin 26.1 7 2026-09-22 +C11740 InChI InChI=1S/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22) C17H16N4O 0 Marvin 26.1 7 2026-09-22 +C11740 InChIKey QJQORSLQNXDVGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11741 SMILE CSc1cc2CCN(C([O-])=[NH+]c3cccnc3)c2cc1C(F)(F)F C16H14F3N3OS 0 Marvin 26.1 7 2026-09-22 +C11741 InChI InChI=1S/C16H14F3N3OS/c1-24-14-7-10-4-6-22(13(10)8-12(14)16(17,18)19)15(23)21-11-3-2-5-20-9-11/h2-3,5,7-9H,4,6H2,1H3,(H,21,23) C16H14F3N3OS 0 Marvin 26.1 7 2026-09-22 +C11741 InChIKey OQZOXHCRSXYSPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11742 SMILE COc1cc2CCN(C([O-])=[NH+]c3cc(F)cc(c3)-c3cccnc3)c2cc1C(F)(F)F C22H17F4N3O2 0 Marvin 26.1 7 2026-09-22 +C11742 InChI InChI=1S/C22H17F4N3O2/c1-31-20-9-13-4-6-29(19(13)11-18(20)22(24,25)26)21(30)28-17-8-15(7-16(23)10-17)14-3-2-5-27-12-14/h2-3,5,7-12H,4,6H2,1H3,(H,28,30) C22H17F4N3O2 0 Marvin 26.1 7 2026-09-22 +C11742 InChIKey RRJLJKRFFRZRAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11743 SMILE Cc1cc2CCN(C([O-])=[NH+]c3ccc(Oc4cccnc4C)nc3)c2cc1C(F)(F)F C22H19F3N4O2 0 Marvin 26.1 7 2026-09-22 +C11743 InChI InChI=1S/C22H19F3N4O2/c1-13-10-15-7-9-29(18(15)11-17(13)22(23,24)25)21(30)28-16-5-6-20(27-12-16)31-19-4-3-8-26-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,28,30) C22H19F3N4O2 0 Marvin 26.1 7 2026-09-22 +C11743 InChIKey ZETBBVYSBABLHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11744 SMILE [Cl-].[Cl-].Nc1cc(ccc1O)[As]=[As]c1ccc(O)c(N)c1 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-22 +C11744 InChI InChI=1S/C12H12As2N2O2.2ClH/c15-9-5-7(1-3-11(9)17)13-14-8-2-4-12(18)10(16)6-8;;/h1-6,17-18H,15-16H2;2*1H/p-2 C12H12As2Cl2N2O2 -2 Marvin 26.1 7 2026-09-22 +C11744 InChIKey VLAXZGHHBIJLAD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11745 SMILE [O-]C(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-22 +C11745 InChI InChI=1S/C13H13N3O5S2/c17-11(5-6-12(18)19)15-9-1-3-10(4-2-9)23(20,21)16-13-14-7-8-22-13/h1-4,7-8H,5-6H2,(H3,14,15,16,17,18,19)/p-2 C13H11N3O5S2 -2 Marvin 26.1 7 2026-09-22 +C11745 InChIKey JHCOPEAWPBXYPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11746 SMILE CC1(C)SC2C([NH+]=C([*])N2[C@H]1C([O-])=O)C([O-])=O C9H10N2O4RS -1 Marvin 26.1 7 2026-09-22 +C11747 SMILE CC(C)(S)[C@H](N\C=C1\N=COC1=O)C([O-])=O C9H11N2O4S -1 Marvin 26.1 7 2026-09-22 +C11747 InChI InChI=1S/C9H12N2O4S/c1-9(2,16)6(7(12)13)10-3-5-8(14)15-4-11-5/h3-4,6,10,16H,1-2H3,(H,12,13)/p-1/b5-3+/t6-/m1/s1 C9H11N2O4S -1 Marvin 26.1 7 2026-09-22 +C11747 InChIKey LJJFZCGLRICWLJ-MXTDHUQFSA-M Marvin 26.1 7 2026-09-22 +C11748 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(F)cccc1Cl C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-22 +C11748 InChI InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17-/m1/s1 C19H15ClFN3O5S -2 Marvin 26.1 7 2026-09-22 +C11748 InChIKey UIOFUWFRIANQPC-JKIFEVAISA-L Marvin 26.1 7 2026-09-22 +C11749 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(N)cc3)C(=O)N2[C@H]1C([O-])=O C16H17N3O4S -2 Marvin 26.1 7 2026-09-22 +C11749 InChI InChI=1S/C16H19N3O4S/c1-16(2)12(15(22)23)19-13(21)11(14(19)24-16)18-10(20)7-8-3-5-9(17)6-4-8/h3-6,11-12,14H,7,17H2,1-2H3,(H,18,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H17N3O4S -2 Marvin 26.1 7 2026-09-22 +C11749 InChIKey STWKKPXWUYGWTR-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +C11750 SMILE CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O C22H29N3O6S 0 Marvin 26.1 7 2026-09-22 +C11750 InChI InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1 C22H29N3O6S 0 Marvin 26.1 7 2026-09-22 +C11750 InChIKey ZEMIJUDPLILVNQ-ZXFNITATSA-N Marvin 26.1 7 2026-09-22 +C11751 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23N3O6S 0 Marvin 26.1 7 2026-09-22 +C11751 InChI InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)/t15-,16-,17+,20-,23?/m1/s1 C24H23N3O6S 0 Marvin 26.1 7 2026-09-22 +C11751 InChIKey SOROUYSPFADXSN-SUWVAFIASA-N Marvin 26.1 7 2026-09-22 +C11752 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2O6S -2 Marvin 26.1 7 2026-09-22 +C11752 InChI InChI=1S/C23H22N2O6S/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29)/p-2/t15?,16-,17+,20-/m1/s1 C23H20N2O6S -2 Marvin 26.1 7 2026-09-22 +C11752 InChIKey NZDASSHFKWDBBU-KVMCETHSSA-L Marvin 26.1 7 2026-09-22 +C11754 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-22 +C11754 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-22 +C11754 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-22 +C11755 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-22 +C11755 InChI InChI=1S/C13H16N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/b4-3+/t6-,8+,10-/m0/s1 C13H13N2O8S2 -3 Marvin 26.1 7 2026-09-22 +C11755 InChIKey FQQFFZPBGYGDSX-NJFHWYBASA-K Marvin 26.1 7 2026-09-22 +C11756 SMILE C[C@]1(NC([*])=O)[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C10H12N2O4RS -1 Marvin 26.1 7 2026-09-22 +C11757 SMILE C[C@@H](NC(=O)[C@@H](C)NC([*])=O)C([O-])=O C7H10N2O4R -1 Marvin 26.1 7 2026-09-22 +C11758 SMILE C[C@H](O)[C@H](C)[C@@H]1O[C@H]1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-22 +C11758 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-22 +C11758 InChIKey MINDHVHHQZYEEK-HBBNESRFSA-M Marvin 26.1 7 2026-09-22 +C11760 SMILE CC[NH+](CC)CC(C)(C)COC(=O)C(CO)c1ccccc1 C18H30NO3 1 Marvin 26.1 7 2026-09-22 +C11760 InChI InChI=1S/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/p+1 C18H30NO3 1 Marvin 26.1 7 2026-09-22 +C11760 InChIKey ORXLOAFNULMXBG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11761 SMILE [Br-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c1ccccc1 C21H36BrNO 0 Marvin 26.1 7 2026-09-22 +C11761 InChI InChI=1S/C21H36NO.BrH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1 C21H36BrNO 0 Marvin 26.1 7 2026-09-22 +C11761 InChIKey NXKAZKHSCKBZCB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11762 SMILE [Cl-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C C23H30ClNO3 0 Marvin 26.1 7 2026-09-22 +C11762 InChI InChI=1S/C23H30NO3.ClH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H/q+1;/p-1 C23H30ClNO3 0 Marvin 26.1 7 2026-09-22 +C11762 InChIKey BCKRMIBTFWVFEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11763 SMILE CN=C([O-])Oc1cccc(c1)C(C)[NH+](C)C C12H18N2O2 0 Marvin 26.1 7 2026-09-22 +C11763 InChI InChI=1S/C12H18N2O2/c1-9(14(3)4)10-6-5-7-11(8-10)16-12(15)13-2/h5-9H,1-4H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-22 +C11763 InChIKey KQOUPMYYRQWZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11764 SMILE CC(C)OP(C)(F)=O C4H10FO2P 0 Marvin 26.1 7 2026-09-22 +C11764 InChI InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3 C4H10FO2P 0 Marvin 26.1 7 2026-09-22 +C11764 InChIKey DYAHQFWOVKZOOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11765 SMILE CN1C=CCC=C1\C=N\O C7H10N2O 0 Marvin 26.1 7 2026-09-22 +C11765 InChI InChI=1S/C7H10N2O/c1-9-5-3-2-4-7(9)6-8-10/h3-6,10H,2H2,1H3/b8-6+ C7H10N2O 0 Marvin 26.1 7 2026-09-22 +C11765 InChIKey ZWDNKJLSSOTOJV-SOFGYWHQSA-N Marvin 26.1 7 2026-09-22 +C11766 SMILE CCN(C)C(=O)Oc1cccc(c1)[C@H](C)[NH+](C)C C14H23N2O2 1 Marvin 26.1 7 2026-09-22 +C11766 InChI InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/p+1/t11-/m0/s1 C14H23N2O2 1 Marvin 26.1 7 2026-09-22 +C11766 InChIKey XSVMFMHYUFZWBK-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C11767 SMILE CCCCCCOc1nsnc1C1=CCCN(C)C1 C14H23N3OS 0 Marvin 26.1 7 2026-09-22 +C11767 InChI InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3 C14H23N3OS 0 Marvin 26.1 7 2026-09-22 +C11767 InChIKey JOLJIIDDOBNFHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11768 SMILE C[C@H]([NH3+])[C@H](O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C11768 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1/t5-,9-/m0/s1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C11768 InChIKey GEFQWZLICWMTKF-CDUCUWFYSA-O Marvin 26.1 7 2026-09-22 +C11769 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C11769 InChI InChI=1S/C12H19N2O4S/c1-8(2)13-7-12(16)9-4-5-11(15)10(6-9)14-19(3,17)18/h4-6,8,12-13,15-16H,7H2,1-3H3/q-1/p+1/t12-/m0/s1 C12H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C11769 InChIKey CUVRQWZAXXYGOG-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +C11770 SMILE CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 C13H22NO3 1 Marvin 26.1 7 2026-09-22 +C11770 InChI InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3/p+1/t12-/m0/s1 C13H22NO3 1 Marvin 26.1 7 2026-09-22 +C11770 InChIKey NDAUXUAQIAJITI-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +C11771 SMILE COc1ccc(CC(C)[NH2+]CC(O)c2ccc(O)c(CO)c2)cc1 C19H26NO4 1 Marvin 26.1 7 2026-09-22 +C11771 InChI InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/p+1 C19H26NO4 1 Marvin 26.1 7 2026-09-22 +C11771 InChIKey VPMWDFRZSIMDKW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11772 SMILE CC(C)[NH2+]C[C@H](O)c1ccc(Cl)c(Cl)c1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +C11772 InChI InChI=1S/C11H15Cl2NO/c1-7(2)14-6-11(15)8-3-4-9(12)10(13)5-8/h3-5,7,11,14-15H,6H2,1-2H3/p+1/t11-/m0/s1 C11H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +C11772 InChIKey VKMGSWIFEHZQRS-NSHDSACASA-O Marvin 26.1 7 2026-09-22 +C11773 SMILE OC(C[NH2+]CCN=C([O-])Cc1ccc(O)cc1)COc1ccccc1C#N C20H23N3O4 0 Marvin 26.1 7 2026-09-22 +C11773 InChI InChI=1S/C20H23N3O4/c21-12-16-3-1-2-4-19(16)27-14-18(25)13-22-9-10-23-20(26)11-15-5-7-17(24)8-6-15/h1-8,18,22,24-25H,9-11,13-14H2,(H,23,26) C20H23N3O4 0 Marvin 26.1 7 2026-09-22 +C11773 InChIKey YARKMNAWFIMDKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11774 SMILE CC1=CN(CC[NH2+]CC(O)COc2ccccc2C)C(=O)N=C1[O-] C17H23N3O4 0 Marvin 26.1 7 2026-09-22 +C11774 InChI InChI=1S/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23) C17H23N3O4 0 Marvin 26.1 7 2026-09-22 +C11774 InChIKey RETPFDTUCPKFEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11775 SMILE OC(C[NH2+]CC[NH+]=C([O-])N1CCOCC1)COc1ccc(O)cc1 C16H26N3O5 1 Marvin 26.1 7 2026-09-22 +C11775 InChI InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)/p+1 C16H26N3O5 1 Marvin 26.1 7 2026-09-22 +C11775 InChIKey DXPOSRCHIDYWHW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11776 SMILE CC([NH3+])Cc1cccc(O)c1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C11776 InChI InChI=1S/C9H13NO/c1-7(10)5-8-3-2-4-9(11)6-8/h2-4,6-7,11H,5,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C11776 InChIKey WTDGMHYYGNJEKQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11777 SMILE CC(C)NNC(=O)c1ccncc1 C9H13N3O 0 Marvin 26.1 7 2026-09-22 +C11777 InChI InChI=1S/C9H13N3O/c1-7(2)11-12-9(13)8-3-5-10-6-4-8/h3-7,11H,1-2H3,(H,12,13) C9H13N3O 0 Marvin 26.1 7 2026-09-22 +C11777 InChIKey NYMGNSNKLVNMIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11778 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C11778 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3-6,12-14,18,22H,7-9H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C11778 InChIKey GMLREHXYJDLZOU-LEPYJNQMSA-O Marvin 26.1 7 2026-09-22 +C11779 SMILE CO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C11779 InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,11-12,14,17,20H,7-9H2,1-2H3/p+1/t11-,12+,14-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +C11779 InChIKey FNAHUZTWOVOCTL-XSSYPUMDSA-O Marvin 26.1 7 2026-09-22 +C11780 SMILE CCO[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3C)c45 C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C11780 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-5-12-13-10-11-4-6-14(21)17-16(11)19(12,18(15)23-17)8-9-20(13)2/h4-7,12-13,15,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C11780 InChIKey SWYNUDMXTNTERF-SSTWWWIQSA-O Marvin 26.1 7 2026-09-22 +C11781 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C11781 InChI InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C11781 InChIKey JJGYGPZNTOPXGV-SSTWWWIQSA-O Marvin 26.1 7 2026-09-22 +C11782 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C11782 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C11782 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-22 +C11783 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)O)[C@@H]23 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +C11783 InChI InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13?,19-,20-,21-/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +C11783 InChIKey BKMGDPNQILJWLI-VFZBCNBRSA-O Marvin 26.1 7 2026-09-22 +C11784 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3CCC[C@](C1)(C(C)OC(C)=O)[C@@H]23 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +C11784 InChI InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14?,21-,22-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +C11784 InChIKey UELNVPGLHDEZFM-PKQGEJGHSA-O Marvin 26.1 7 2026-09-22 +C11785 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C11785 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C11785 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-22 +C11786 SMILE C[N+]1([O-])CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H19NO4 0 Marvin 26.1 7 2026-09-22 +C11786 InChI InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-,18?/m0/s1 C17H19NO4 0 Marvin 26.1 7 2026-09-22 +C11786 InChIKey AMAPEXTUMXQULJ-APQDOHRLSA-N Marvin 26.1 7 2026-09-22 +C11787 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC=C)c45 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C11787 InChI InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2/p+1/t12-,13+,15-,18-,19-/m0/s1 C19H22NO3 1 Marvin 26.1 7 2026-09-22 +C11787 InChIKey UIQMVEYFGZJHCZ-SSTWWWIQSA-O Marvin 26.1 7 2026-09-22 +C11788 SMILE C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc31 C17H24N 1 Marvin 26.1 7 2026-09-22 +C11788 InChI InChI=1S/C17H23N/c1-18-11-10-17-9-5-4-8-15(17)16(18)12-13-6-2-3-7-14(13)17/h2-3,6-7,15-16H,4-5,8-12H2,1H3/p+1/t15-,16+,17-/m0/s1 C17H24N 1 Marvin 26.1 7 2026-09-22 +C11788 InChIKey IHBSVVZENGBQDY-BBWFWOEESA-O Marvin 26.1 7 2026-09-22 +C11789 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2C C15H22NO 1 Marvin 26.1 7 2026-09-22 +C11789 InChI InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3/p+1/t10-,14+,15+/m0/s1 C15H22NO 1 Marvin 26.1 7 2026-09-22 +C11789 InChIKey YGSVZRIZCHZUHB-COLVAYQJSA-O Marvin 26.1 7 2026-09-22 +C11790 SMILE C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CC[NH+]2CCc1ccccc1 C22H28NO 1 Marvin 26.1 7 2026-09-22 +C11790 InChI InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3/p+1/t16-,21+,22+/m0/s1 C22H28NO 1 Marvin 26.1 7 2026-09-22 +C11790 InChIKey ZQHYKVKNPWDQSL-KNXBSLHKSA-O Marvin 26.1 7 2026-09-22 +C11791 SMILE CC[C@]12CC[NH+](CC3(O)CC3)[C@H](Cc3ccc(O)cc13)C2(C)C C20H30NO2 1 Marvin 26.1 7 2026-09-22 +C11791 InChI InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(20,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3/p+1/t17-,20+/m1/s1 C20H30NO2 1 Marvin 26.1 7 2026-09-22 +C11791 InChIKey ZDXGFIXMPOUDFF-XLIONFOSSA-O Marvin 26.1 7 2026-09-22 +C11792 SMILE CCC(=O)C1(CC[NH+](C)CC1)c1cccc(O)c1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C11792 InChI InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C11792 InChIKey ALFGKMXHOUSVAD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11793 SMILE CCCC(C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(C[C@H]2[NH+](C)CC[C@@]315)ccc4O C25H34NO4 1 Marvin 26.1 7 2026-09-22 +C11793 InChI InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3/p+1/t17-,18-,21-,22+,23-,24+,25-/m1/s1 C25H34NO4 1 Marvin 26.1 7 2026-09-22 +C11793 InChIKey CAHCBJPUTCKATP-NNFUYEGGSA-O Marvin 26.1 7 2026-09-22 +C11794 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C26H36NO4 1 Marvin 26.1 7 2026-09-22 +C11794 InChI InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/p+1/t18-,19-,22-,24-,25+,26-/m1/s1 C26H36NO4 1 Marvin 26.1 7 2026-09-22 +C11794 InChIKey OIJXLIIMXHRJJH-KNLIIKEYSA-O Marvin 26.1 7 2026-09-22 +C11795 SMILE CC[C@@]12CC[NH+](CC3CC3)[C@@H](C1C)C(=O)c1ccc(O)cc21 C19H26NO2 1 Marvin 26.1 7 2026-09-22 +C11795 InChI InChI=1S/C19H25NO2/c1-3-19-8-9-20(11-13-4-5-13)17(12(19)2)18(22)15-7-6-14(21)10-16(15)19/h6-7,10,12-13,17,21H,3-5,8-9,11H2,1-2H3/p+1/t12?,17-,19+/m0/s1 C19H26NO2 1 Marvin 26.1 7 2026-09-22 +C11795 InChIKey SEJUQQOPVAUETF-SCTOPSOGSA-O Marvin 26.1 7 2026-09-22 +C11796 SMILE CN([C@@H]1CCCC[C@H]1[NH+]1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-22 +C11796 InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18-/m1/s1 C19H27Cl2N2O 1 Marvin 26.1 7 2026-09-22 +C11796 InChIKey VQLPLYSROCPWFF-QZTJIDSGSA-O Marvin 26.1 7 2026-09-22 +C11797 SMILE CN1C(CN=C(O)c2ccsc2)CN=C(c2ccccc2F)c2ccccc12 C22H20FN3OS 0 Marvin 26.1 7 2026-09-22 +C11797 InChI InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27) C22H20FN3OS 0 Marvin 26.1 7 2026-09-22 +C11797 InChIKey NPGABYHTDVGGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11798 SMILE COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 C17H24N3O 1 Marvin 26.1 7 2026-09-22 +C11798 InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C17H24N3O 1 Marvin 26.1 7 2026-09-22 +C11798 InChIKey YECBIJXISLIIDS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11799 SMILE C[NH+]=C([S-])NCCCc1c[nH+]c[nH]1 C8H15N4S 1 Marvin 26.1 7 2026-09-22 +C11799 InChI InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)/p+1 C8H15N4S 1 Marvin 26.1 7 2026-09-22 +C11799 InChIKey RGIDMSNTKAZSFO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11800 SMILE C[NH+]=C([S-])NCCSCc1cnc[nH]1 C8H14N4S2 0 Marvin 26.1 7 2026-09-22 +C11800 InChI InChI=1S/C8H14N4S2/c1-9-8(13)11-2-3-14-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,13) C8H14N4S2 0 Marvin 26.1 7 2026-09-22 +C11800 InChIKey XOJHLCFQADZPHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11801 SMILE C[NH+]=C([S-])NCCCCc1[nH]c[nH+]c1C C10H19N4S 1 Marvin 26.1 7 2026-09-22 +C11801 InChI InChI=1S/C10H18N4S/c1-8-9(14-7-13-8)5-3-4-6-12-10(15)11-2/h7H,3-6H2,1-2H3,(H,13,14)(H2,11,12,15)/p+1 C10H19N4S 1 Marvin 26.1 7 2026-09-22 +C11801 InChIKey UKUMBWIAJWVEDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11802 SMILE C[NH+]=C([S-])NCCOCc1cnc[nH]1 C8H14N4OS 0 Marvin 26.1 7 2026-09-22 +C11802 InChI InChI=1S/C8H14N4OS/c1-9-8(14)11-2-3-13-5-7-4-10-6-12-7/h4,6H,2-3,5H2,1H3,(H,10,12)(H2,9,11,14) C8H14N4OS 0 Marvin 26.1 7 2026-09-22 +C11802 InChIKey QQUBTDIFERAUKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11803 SMILE Cc1[nH+]c[nH]c1CSCC[NH+]=C1NC=C(Cc2ccc3OCOc3c2)C([O-])=N1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-22 +C11803 InChI InChI=1S/C19H21N5O3S/c1-12-15(23-10-22-12)9-28-5-4-20-19-21-8-14(18(25)24-19)6-13-2-3-16-17(7-13)27-11-26-16/h2-3,7-8,10H,4-6,9,11H2,1H3,(H,22,23)(H2,20,21,24,25)/p+1 C19H22N5O3S 1 Marvin 26.1 7 2026-09-22 +C11803 InChIKey YTBDPHYVGACIPC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11804 SMILE CN1[N-]C(=[NH2+])NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C18H30N6O 2 Marvin 26.1 7 2026-09-22 +C11804 InChI InChI=1S/C18H27N6O/c1-23-18(21-17(19)22-23)20-9-6-12-25-16-8-5-7-15(13-16)14-24-10-3-2-4-11-24/h5,7-8,13H,2-4,6,9-12,14H2,1H3,(H2-,19,20,21,22)/q-1/p+3 C18H30N6O 2 Marvin 26.1 7 2026-09-22 +C11804 InChIKey NLCIHSZNORGEEV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C11805 SMILE CN1NC(CO)=NC1=[NH+]CCCOc1cccc(C[NH+]2CCCCC2)c1 C19H31N5O2 2 Marvin 26.1 7 2026-09-22 +C11805 InChI InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)/p+2 C19H31N5O2 2 Marvin 26.1 7 2026-09-22 +C11805 InChIKey VTLNPNNUIJHJQB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C11806 SMILE COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-22 +C11806 InChI InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21) C16H15F2N3O4S 0 Marvin 26.1 7 2026-09-22 +C11806 InChIKey IQPSEEYGBUAQFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11807 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +C11807 InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +C11807 InChIKey CLDVMRAEPFQOSD-WEOXKLFPSA-N Marvin 26.1 7 2026-09-22 +C11808 SMILE C\C=C1\[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +C11808 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +C11808 InChIKey DRMGJVPVCAJMDJ-OEJJZAABSA-N Marvin 26.1 7 2026-09-22 +C11809 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@@H](Nc6ccccc46)[C@@H]2C[C@@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +C11809 InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +C11809 InChIKey VAOXSMUPPRUEKF-VFHMDEBLSA-N Marvin 26.1 7 2026-09-22 +C11810 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +C11810 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10-,13-,14-,15?,16-,17+,18+,19+/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +C11810 InChIKey HIOAYNMZFIHQNS-DKPBEWKJSA-N Marvin 26.1 7 2026-09-22 +C11811 SMILE C\C(CO)=C/COP([O-])(=O)OP([O-])([O-])=O C5H9O8P2 -3 Marvin 26.1 7 2026-09-22 +C11811 InChI InChI=1S/C5H12O8P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2,6H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/p-3/b5-2+ C5H9O8P2 -3 Marvin 26.1 7 2026-09-22 +C11811 InChIKey MDSIZRKJVDMQOQ-GORDUTHDSA-K Marvin 26.1 7 2026-09-22 +C11812 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC4OC14)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C11812 InChI InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/p+1/t16?,18?,20-,21+,22-/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +C11812 InChIKey YKTXUUJZENEUGL-MKHRZCKRSA-O Marvin 26.1 7 2026-09-22 +C11813 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-22 +C11813 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15-,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-22 +C11813 InChIKey ODZVWJRTEQQVCO-RJRDEGSCSA-N Marvin 26.1 7 2026-09-22 +C11814 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5cc(O)c(O)cc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C24H29NO10 0 Marvin 26.1 7 2026-09-22 +C11814 InChI InChI=1S/C24H29NO10/c1-2-11-13-6-15-12-7-17(28)16(27)5-10(12)3-4-25(15)22(32)14(13)9-33-23(11)35-24-21(31)20(30)19(29)18(8-26)34-24/h2,5,7,9,11,13,15,18-21,23-24,26-31H,1,3-4,6,8H2/t11-,13+,15+,18-,19-,20+,21-,23+,24+/m1/s1 C24H29NO10 0 Marvin 26.1 7 2026-09-22 +C11814 InChIKey ODZVWJRTEQQVCO-ICBTVIENSA-N Marvin 26.1 7 2026-09-22 +C11815 SMILE COc1cc2CCN3[C@@H](C[C@H]4[C@@H](C=C)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C4C3=O)c2cc1O C25H31NO10 0 Marvin 26.1 7 2026-09-22 +C11815 InChI InChI=1S/C25H31NO10/c1-3-12-14-7-16-13-8-17(28)18(33-2)6-11(13)4-5-26(16)23(32)15(14)10-34-24(12)36-25-22(31)21(30)20(29)19(9-27)35-25/h3,6,8,10,12,14,16,19-22,24-25,27-31H,1,4-5,7,9H2,2H3/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H31NO10 0 Marvin 26.1 7 2026-09-22 +C11815 InChIKey BCYNGTTVQNJTCV-ONGZBVEHSA-N Marvin 26.1 7 2026-09-22 +C11816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-22 +C11816 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13-,14-,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-22 +C11816 InChIKey BBVFHYCHEWCGBH-ZQIUZPCESA-O Marvin 26.1 7 2026-09-22 +C11817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2c1[nH]c1ccccc21 C29H39N3O2 2 Marvin 26.1 7 2026-09-22 +C11817 InChI InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/p+2/t18-,20-,25+,26-/m0/s1 C29H39N3O2 2 Marvin 26.1 7 2026-09-22 +C11817 InChIKey AVJZNOIWPGXYKM-LXFCCGDJSA-P Marvin 26.1 7 2026-09-22 +C11818 SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C11818 InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C11818 InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +C11819 SMILE CC1(C)Oc2ccc(cc2C(C1O)N1CCCC1=O)C#N C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C11819 InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3 C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C11819 InChIKey TVZCRIROJQEVOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11820 SMILE CC([NH3+])(Cc1cccc(O)c1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C11820 InChI InChI=1S/C10H13NO3/c1-10(11,9(13)14)6-7-3-2-4-8(12)5-7/h2-5,12H,6,11H2,1H3,(H,13,14) C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C11820 InChIKey CAHPJJJZLQXPKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11821 SMILE OC12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-22 +C11821 InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-22 +C11821 InChIKey LTQYPAVLAYVKTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11822 SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-22 +C11822 InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-22 +C11822 InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C11823 SMILE OC(=O)\C=C\[*] C3H3O2R 0 Marvin 26.1 7 2026-09-22 +C11825 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +C11825 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C11825 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-22 +C11829 SMILE [Mg++].COC(=O)CC(O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H35MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11829 InChI InChI=1S/C35H36N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,32,36-37,40H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H35MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11829 InChIKey UBPLCKJFMHIAGQ-JXBSUKTBSA-M Marvin 26.1 7 2026-09-22 +C11830 SMILE [Mg++].COC(=O)CC(=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC([O-])=O)c5C)c(C)c4C=C)c(C)c3C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11830 InChI InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15,36-37H,1-2,10-11,16H2,3-7H3,(H,41,42);/q;+2/p-1/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-; C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11830 InChIKey BVGBWSMMSZLCOP-JXBSUKTBSA-M Marvin 26.1 7 2026-09-22 +C11831 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc(c(CCC([O-])=O)c6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H31MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11831 InChI InChI=1S/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 C35H31MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11831 InChIKey AGAKUMCPFPALHX-KKNVGXODSA-M Marvin 26.1 7 2026-09-22 +C11832 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC([O-])=O)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11832 InChI InChI=1S/C35H34N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,17,21,31,36-37H,1-2,10-11H2,3-7H3,(H,40,41);/q;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t17-,21-,31+;/m0./s1 C35H33MgN4O5 1 Marvin 26.1 7 2026-09-22 +C11832 InChIKey KJQSADGHCIJNML-OFRAGYPNSA-M Marvin 26.1 7 2026-09-22 +C11833 SMILE OC\C=C1\O[C@@H]2CC(=O)N2[C@H]1C([O-])=O C8H8NO5 -1 Marvin 26.1 7 2026-09-22 +C11833 InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1+/t6-,7-/m1/s1 C8H8NO5 -1 Marvin 26.1 7 2026-09-22 +C11833 InChIKey HZZVJAQRINQKSD-INJCQMSSSA-M Marvin 26.1 7 2026-09-22 +C11834 SMILE OCc1ccc(OCc2ccccc2)cc1 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C11834 InChI InChI=1S/C14H14O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-9,15H,10-11H2 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C11834 InChIKey OEBIVOHKFYSBPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11837 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-22 +C11837 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-22 +C11837 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C11838 SMILE CC(=O)C(=O)[C@@H](O)CO C5H8O4 0 Marvin 26.1 7 2026-09-22 +C11838 InChI InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +C11838 InChIKey UYTRITJAZOPLCZ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C11839 SMILE CCCC(=O)CC([O-])=NC1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +C11839 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1 C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +C11839 InChIKey YRYOXRMDHALAFL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11840 SMILE CCCCCCCCCC(=O)CC([O-])=NC1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-22 +C11840 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1 C16H26NO4 -1 Marvin 26.1 7 2026-09-22 +C11840 InChIKey PHSRRHGYXQCRPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11841 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-22 +C11841 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-22 +C11841 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +C11842 SMILE C[C@H](O)CC([O-])=NC1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +C11842 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6?/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +C11842 InChIKey FIXDIFPJOFIIEC-ZBHICJROSA-M Marvin 26.1 7 2026-09-22 +C11843 SMILE CCCC([O-])=NC(CCO)C([O-])=O C8H13NO4 -2 Marvin 26.1 7 2026-09-22 +C11843 InChI InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p-2 C8H13NO4 -2 Marvin 26.1 7 2026-09-22 +C11843 InChIKey FWULQXYJOANGSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C11844 SMILE CCCCCCC([O-])=N[C@H]1CCOC1=O C11H18NO3 -1 Marvin 26.1 7 2026-09-22 +C11844 InChI InChI=1S/C11H19NO3/c1-2-3-4-5-6-10(13)12-9-7-8-15-11(9)14/h9H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1 C11H18NO3 -1 Marvin 26.1 7 2026-09-22 +C11844 InChIKey FTMZLSDESAOPSZ-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +C11845 SMILE CCCCCC\C=C/CCCC(O)CC([O-])=N[C@H]1CCOC1=O C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C11845 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-6-7-8-9-10-11-15(20)14-17(21)19-16-12-13-23-18(16)22/h7-8,15-16,20H,2-6,9-14H2,1H3,(H,19,21)/p-1/b8-7-/t15?,16-/m0/s1 C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C11845 InChIKey GFSFGXWHLLUVRK-UPVLWJCGSA-M Marvin 26.1 7 2026-09-22 +C11846 SMILE CC(C)[C@@H]1[NH+]=C(O)C(=C)N=C1[O-] C8H12N2O2 0 Marvin 26.1 7 2026-09-22 +C11846 InChI InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1 C8H12N2O2 0 Marvin 26.1 7 2026-09-22 +C11846 InChIKey NFYRGJUKSGFWQF-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +C11847 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C11847 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C11847 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +C11848 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C11848 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +C11848 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C11849 SMILE CCCCCCCCCCCCCC(O)CC(=O)OC C17H34O3 0 Marvin 26.1 7 2026-09-22 +C11849 InChI InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17(19)20-2/h16,18H,3-15H2,1-2H3 C17H34O3 0 Marvin 26.1 7 2026-09-22 +C11849 InChIKey YBTWUESFQWFDMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11850 SMILE [Mg++].COC(=O)[C@H]1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(C)c4C=C C55H72MgN4O5 2 Marvin 26.1 7 2026-09-22 +C11850 InChI InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13-14,26,28-33,37,41,51,56-57H,1-2,15-25,27H2,3-12H3;/q;+2/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,37+,41+,51-;/m1./s1 C55H72MgN4O5 2 Marvin 26.1 7 2026-09-22 +C11850 InChIKey QHTXMWBPPLHPHC-AELXDTJTSA-N Marvin 26.1 7 2026-09-22 +C11851 SMILE [Zn++].CC[C@@H]1[C@@H](C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-22 +C11851 InChI InChI=1S/C55H76N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51,58,60H,13-24,26H2,1-12H3;/q;+2/p+1/b33-25+,41-29?,42-27?,44-28?,48-38?,52-50-;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1 C55H77N4O6Zn 3 Marvin 26.1 7 2026-09-22 +C11851 InChIKey TVNQYAQVUNMUPV-KZXWMCSVSA-O Marvin 26.1 7 2026-09-22 +C11853 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +C11853 InChI InChI=1S/C20H28O4/c1-11-8-20-9-12(11)4-5-14(20)18(2)7-6-15(22)19(3,17(23)24)16(18)13(20)10-21/h10,12-16,22H,1,4-9H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +C11853 InChIKey YMDYUWHAQBYOMU-HYAYUQHRSA-M Marvin 26.1 7 2026-09-22 +C11854 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O5 -2 Marvin 26.1 7 2026-09-22 +C11854 InChI InChI=1S/C19H22O5/c1-9-6-19-7-10(9)3-4-13(19)12-5-11(20)8-18(2,17(23)24)14(12)15(19)16(21)22/h5,10,13-15H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t10-,13+,14-,15-,18-,19+/m1/s1 C19H20O5 -2 Marvin 26.1 7 2026-09-22 +C11854 InChIKey JBJGOHHQQSPYTO-BLMVKCSQSA-L Marvin 26.1 7 2026-09-22 +C11855 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-22 +C11855 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-22 +C11855 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-22 +C11856 SMILE C[C@@]12[C@H]3O[C@H]3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C11856 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-22 +C11856 InChIKey XNBWKKYPKJHUKD-AXLMTQBOSA-M Marvin 26.1 7 2026-09-22 +C11857 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-22 +C11857 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-22 +C11857 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-22 +C11858 SMILE C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +C11858 InChI InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +C11858 InChIKey NJEWNTGSXKRWKA-MJPABCAUSA-L Marvin 26.1 7 2026-09-22 +C11859 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-22 +C11859 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-22 +C11859 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-22 +C11860 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +C11860 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +C11860 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-22 +C11861 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O5 -2 Marvin 26.1 7 2026-09-22 +C11861 InChI InChI=1S/C20H26O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O5 -2 Marvin 26.1 7 2026-09-22 +C11861 InChIKey QQRSSHFHXYSOMF-CXXOJBQZSA-L Marvin 26.1 7 2026-09-22 +C11862 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-22 +C11862 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-22 +C11862 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-22 +C11863 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-22 +C11863 InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-22 +C11863 InChIKey MHVYWTXXZIFXDT-PKZSZHAESA-M Marvin 26.1 7 2026-09-22 +C11864 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C11864 InChI InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C11864 InChIKey RSQSQJNRHICNNH-UKJRIFTCSA-M Marvin 26.1 7 2026-09-22 +C11865 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C11865 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +C11865 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-22 +C11866 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O4 -1 Marvin 26.1 7 2026-09-22 +C11866 InChI InChI=1S/C19H22O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h3,6,11-14H,1,4-5,7-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H21O4 -1 Marvin 26.1 7 2026-09-22 +C11866 InChIKey NJHXRWOUQCGQAV-PKZSZHAESA-M Marvin 26.1 7 2026-09-22 +C11867 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +C11867 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +C11867 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-22 +C11868 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@H](O)[C@@H]1O)OC2=O)C(=C)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C11868 InChI InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11-,12-,13-,14+,17-,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +C11868 InChIKey IGZIQAJJXGRAJF-OQAXFVLUSA-M Marvin 26.1 7 2026-09-22 +C11869 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-22 +C11869 InChI InChI=1S/C19H22O6/c1-8-6-19-7-9(8)3-4-11(19)10-5-12(20)15(21)18(2,17(24)25)13(10)14(19)16(22)23/h5,9,11,13-15,21H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t9-,11+,13-,14-,15+,18+,19+/m1/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-22 +C11869 InChIKey ZHUFJGRQVHLFRM-ONBGMUNTSA-L Marvin 26.1 7 2026-09-22 +C11870 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C([O-])=O C19H20O7 -2 Marvin 26.1 7 2026-09-22 +C11870 InChI InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 C19H20O7 -2 Marvin 26.1 7 2026-09-22 +C11870 InChIKey NAOFYNMJUGRAFS-UWSJOQIXSA-L Marvin 26.1 7 2026-09-22 +C11871 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-22 +C11871 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +C11871 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-22 +C11872 SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11872 InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11872 InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-22 +C11873 SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-22 +C11873 InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +C11873 InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-22 +C11874 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11874 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11874 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-22 +C11875 SMILE C[C@@]12CCC[C@](C)([C@H]1C[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C11875 InChI InChI=1S/C20H30O3/c1-12-10-20-11-13(12)5-6-14(20)18(2)7-4-8-19(3,17(22)23)15(18)9-16(20)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C11875 InChIKey KMLXVEXJZSTMBV-YDIYEOSVSA-M Marvin 26.1 7 2026-09-22 +C11876 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](O)[C@H](O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C11876 InChI InChI=1S/C20H30O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(21)16(20)22/h12-16,21-22H,1,4-10H2,2-3H3,(H,23,24)/p-1/t12-,13+,14+,15+,16+,18+,19-,20+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C11876 InChIKey MXCZWKLLVGCJTB-MFOCMZDKSA-M Marvin 26.1 7 2026-09-22 +C11877 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-22 +C11877 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11877 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-22 +C11878 SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11878 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11878 InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-22 +C11879 SMILE CC(C)C1=CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11879 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11879 InChIKey ASPVQUYRFYUDSC-CMKODMSKSA-N Marvin 26.1 7 2026-09-22 +C11880 SMILE CC(C)=C1CC[C@H]2C(CC[C@H]3C(C)(C)CCC[C@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11880 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13,17-18H,6-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11880 InChIKey MRRHSEMHYVQUFK-CMKODMSKSA-N Marvin 26.1 7 2026-09-22 +C11881 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2 C20H32 0 Marvin 26.1 7 2026-09-22 +C11881 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h13-14,18H,6-12H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C11881 InChIKey KEQXEEMBFONZBL-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +C11882 SMILE CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11882 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12,14,17-18,21H,5-6,8-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11882 InChIKey GQRUHVMVWNKUFW-LWYYNNOASA-N Marvin 26.1 7 2026-09-22 +C11883 SMILE CC(C)C1=CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11883 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11883 InChIKey CYOURYOZWLIJFB-LWYYNNOASA-N Marvin 26.1 7 2026-09-22 +C11884 SMILE CC(C)=C1CC[C@H]2C(CC[C@H]3[C@](C)(CO)CCC[C@]23C)=C1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11884 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h7,12-14,17-18H,5-6,8-11H2,1-4H3/t17-,18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +C11887 InChIKey HOFSYSONRIGEAC-LWYYNNOASA-N Marvin 26.1 7 2026-09-22 +C11888 SMILE CC(C)C1=CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11888 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11888 InChIKey RWWVEQKPFPXLGL-ONCXSQPRSA-M Marvin 26.1 7 2026-09-22 +C11889 SMILE CC(C)=C1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11889 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t16-,17+,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C11889 InChIKey KGMSWPSAVZAMKR-ONCXSQPRSA-M Marvin 26.1 7 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InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C11895 InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-22 +C11896 SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-22 +C11896 InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-22 +C11896 InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-22 +C11897 SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-22 +C11897 InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +C11897 InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-22 +C11898 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O3 0 Marvin 26.1 7 2026-09-22 +C11898 InChI InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 C22H34O3 0 Marvin 26.1 7 2026-09-22 +C11898 InChIKey BMPKIAPYMZISRD-PQTWGXLHSA-N Marvin 26.1 7 2026-09-22 +C11899 SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C22H32O9 0 Marvin 26.1 7 2026-09-22 +C11899 InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-22 +C11899 InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-22 +C11900 SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-22 +C11900 InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-22 +C11900 InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-22 +C11901 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11901 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11901 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-22 +C11902 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11902 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C11902 InChIKey JCAIWDXKLCEQEO-HZEYQZKKSA-K Marvin 26.1 7 2026-09-22 +C11903 SMILE CC(CCOc1ccc2nc3ccccc3nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H50N2O 0 Marvin 26.1 7 2026-09-22 +C11903 InChI InChI=1S/C37H50N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H50N2O 0 Marvin 26.1 7 2026-09-22 +C11903 InChIKey VRHMBACMYZITGD-QAAQOENVSA-N Marvin 26.1 7 2026-09-22 +C11904 SMILE CC(CCOc1ccc2Nc3ccccc3Nc2c1)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C37H52N2O 0 Marvin 26.1 7 2026-09-22 +C11904 InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-22 +C11904 InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-22 +C11905 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +C11905 InChI InChI=1S/C20H28O4/c1-12-9-19-11-20(12,24)8-5-14(19)17(2)6-4-7-18(3,16(22)23)15(17)13(19)10-21/h10,13-15,24H,1,4-9,11H2,2-3H3,(H,22,23)/p-1/t13-,14-,15-,17-,18+,19+,20-/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +C11905 InChIKey DHEPJQQWDJWPJY-XQIDNCIUSA-M Marvin 26.1 7 2026-09-22 +C11906 SMILE [Na+].[O-][As]=O AsNaO2 0 Marvin 26.1 7 2026-09-22 +C11906 InChI InChI=1S/AsHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 AsNaO2 0 Marvin 26.1 7 2026-09-22 +C11906 InChIKey PTLRDCMBXHILCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11907 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11907 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11907 InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-22 +C11908 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11908 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11908 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-22 +C11909 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11909 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11909 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-22 +C11910 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11910 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11910 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-22 +C11911 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11911 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11911 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-22 +C11912 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11912 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11912 InChIKey ZOSQFDVXNQFKBY-BVSJMFFESA-K Marvin 26.1 7 2026-09-22 +C11913 SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-22 +C11913 InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-22 +C11913 InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-22 +C11915 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11915 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,17+/m0/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11915 InChIKey JOZTVKXGCLUNKC-DHBRWODKSA-K Marvin 26.1 7 2026-09-22 +C11916 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11916 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11916 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-22 +C11917 SMILE COC(C)(CC=O)[C@@H](O)[C@H](C)O C8H16O4 0 Marvin 26.1 7 2026-09-22 +C11917 InChI InChI=1S/C8H16O4/c1-6(10)7(11)8(2,12-3)4-5-9/h5-7,10-11H,4H2,1-3H3/t6-,7-,8+/m0/s1 C8H16O4 0 Marvin 26.1 7 2026-09-22 +C11917 InChIKey AJSDVNKVGFVAQU-BIIVOSGPSA-N Marvin 26.1 7 2026-09-22 +C11918 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C11918 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C11918 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11919 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11919 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C11919 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-22 +C11920 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11920 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11920 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-22 +C11921 SMILE CO[C@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@@H](C)[C@@H]1O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11921 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/p-3/t9-,10-,11-,12+,13+,14+,15-/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11921 InChIKey KXTSABXLDGUXAE-BNESJGNISA-K Marvin 26.1 7 2026-09-22 +C11922 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11922 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11922 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-22 +C11923 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11923 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11923 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-22 +C11924 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-22 +C11924 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-22 +C11924 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11925 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11925 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11925 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-22 +C11926 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11926 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C11926 InChIKey PSXWNITXWWECNY-MCPUFDOLSA-K Marvin 26.1 7 2026-09-22 +C11927 SMILE C[C@@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11927 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11927 InChIKey AONILRCSLAIOQE-DVWMECQTSA-K Marvin 26.1 7 2026-09-22 +C11928 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11928 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11928 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-22 +C11929 SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11929 InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11929 InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-22 +C11930 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11930 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11930 InChIKey QWDIAMULKXKCNE-NJIBTWPXSA-K Marvin 26.1 7 2026-09-22 +C11931 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11931 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11931 InChIKey QWDIAMULKXKCNE-MAMCYAMTSA-K Marvin 26.1 7 2026-09-22 +C11932 SMILE C[C@@H]1O[C@@H](CC(=O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11932 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+,14-/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C11932 InChIKey CZNNQWMLAHSKRA-NVAFIHLTSA-K Marvin 26.1 7 2026-09-22 +C11933 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11933 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C11933 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-22 +C11934 SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11934 InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11934 InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-22 +C11935 SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11935 InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11935 InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-22 +C11936 SMILE CC(=C)C(CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)CC([O-])=O C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C11936 InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(12-21(40)41)6-5-7-22(42)61-11-10-33-20(39)8-9-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C11936 InChIKey AAKIIQMDPGWYFD-IHEBCORQSA-H Marvin 26.1 7 2026-09-22 +C11937 SMILE CC(=C)[C@@H]1CC[C@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C11937 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C11937 InChIKey JEQLRDRDFLXSHY-SCZZXKLOSA-N Marvin 26.1 7 2026-09-22 +C11938 SMILE CC1(C)C2CC1C(CO)=CC2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11938 InChI InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9,11H,4-6H2,1-2H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11938 InChIKey RXBQNMWIQKOSCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11939 SMILE CC1(C)C2CC1C(C=O)=CC2 C10H14O 0 Marvin 26.1 7 2026-09-22 +C11939 InChI InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C11939 InChIKey KMRMUZKLFIEVAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11940 SMILE CC1(C)C2CC1C(=CC2)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-22 +C11940 InChI InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-22 +C11940 InChIKey XPHVDOXZJRTIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11941 SMILE CC1(C)C2CC1C(=C)C(O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11941 InChI InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11941 InChIKey LCYXQUJDODZYIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C11942 SMILE CC(C)C(=C)C\C=C(/C)C=O C10H16O 0 Marvin 26.1 7 2026-09-22 +C11942 InChI InChI=1S/C10H16O/c1-8(2)10(4)6-5-9(3)7-11/h5,7-8H,4,6H2,1-3H3/b9-5+ C10H16O 0 Marvin 26.1 7 2026-09-22 +C11942 InChIKey KDMDLRXLBMMBSU-WEVVVXLNSA-N Marvin 26.1 7 2026-09-22 +C11943 SMILE CC(C)C(=C)C\C=C(/C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C11943 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6+ C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C11943 InChIKey HZNKOKJSWBRPRJ-RMKNXTFCSA-M Marvin 26.1 7 2026-09-22 +C11944 SMILE CC(C)C(=C)C\C=C(\C)C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C11944 InChI InChI=1S/C10H16O2/c1-7(2)8(3)5-6-9(4)10(11)12/h6-7H,3,5H2,1-2,4H3,(H,11,12)/p-1/b9-6- C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C11944 InChIKey HZNKOKJSWBRPRJ-TWGQIWQCSA-M Marvin 26.1 7 2026-09-22 +C11945 SMILE CC(C)C(=C)C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11945 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8+/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11945 InChIKey MPYXOYHSKAAPLW-AVJOVGNRSA-I Marvin 26.1 7 2026-09-22 +C11946 SMILE CC(C)C(=C)C\C=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11946 InChI InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-8-/t20-,23-,24-,25+,29-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11946 InChIKey MPYXOYHSKAAPLW-NXIRUBHOSA-I Marvin 26.1 7 2026-09-22 +C11947 SMILE CC(C)C(=C)CC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11947 InChI InChI=1S/C31H52N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18-20,23-25,29,39,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11947 InChIKey LQMGDAUBYDSVAK-VEQIRKQXSA-I Marvin 26.1 7 2026-09-22 +C11948 SMILE CC(C)C(=C)CC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11948 InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17(3)11-19(39)18(4)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(5,6)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-16,18,20,23-25,29,41-42H,3,7-13H2,1-2,4-6H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C11948 InChIKey ZDNHBFFDLIHLER-GIOVMEBGSA-I Marvin 26.1 7 2026-09-22 +C11949 SMILE CC(C)C(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11949 InChI InChI=1S/C28H46N7O17P3S/c1-15(2)16(3)10-19(37)56-9-8-30-18(36)6-7-31-26(40)23(39)28(4,5)12-49-55(46,47)52-54(44,45)48-11-17-22(51-53(41,42)43)21(38)27(50-17)35-14-34-20-24(29)32-13-33-25(20)35/h13-15,17,21-23,27,38-39H,3,6-12H2,1-2,4-5H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C11949 InChIKey WVYOQRLDVNRMEW-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +C11950 SMILE CC(C)C(=C)CC([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-22 +C11950 InChI InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-22 +C11950 InChIKey WAQITWDITIAIFA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C11951 SMILE C[C@@H]1CC[C@H](C(C)=C)C(=O)C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11951 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C11951 InChIKey RMIANEGNSBUGDJ-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +C11952 SMILE 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2026-09-22 +C12001 InChIKey BMKVJAXXBOWJEE-BPFVPZITSA-O Marvin 26.1 7 2026-09-22 +C12002 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO C31H52NO10 1 Marvin 26.1 7 2026-09-22 +C12002 InChI InChI=1S/C31H51NO10/c1-8-25-22(16-34)13-17(2)9-10-23(35)18(3)14-21(11-12-33)30(19(4)24(36)15-26(37)41-25)42-31-29(39)27(32(6)7)28(38)20(5)40-31/h9-10,12-13,18-22,24-25,27-31,34,36,38-39H,8,11,14-16H2,1-7H3/p+1/b10-9+,17-13+/t18-,19+,20-,21+,22-,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO10 1 Marvin 26.1 7 2026-09-22 +C12002 InChIKey WGUJDBLMJBJUQU-VKRLOHBMSA-O Marvin 26.1 7 2026-09-22 +C12003 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C37H62NO14 1 Marvin 26.1 7 2026-09-22 +C12003 InChI InChI=1S/C37H61NO14/c1-9-27-24(17-48-36-34(47)33(46)31(44)22(6)49-36)14-18(2)10-11-25(40)19(3)15-23(12-13-39)35(20(4)26(41)16-28(42)51-27)52-37-32(45)29(38(7)8)30(43)21(5)50-37/h10-11,13-14,19-24,26-27,29-37,41,43-47H,9,12,15-17H2,1-8H3/p+1/b11-10+,18-14+/t19-,20+,21-,22-,23+,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-22 +C12003 InChIKey QZCOVMJUGCBXHV-AVCFMDPFSA-O Marvin 26.1 7 2026-09-22 +C12006 SMILE CC(C)CCCCCCCCC(CC(=O)OC1CN(C)C(C(O[C@@H]2O[C@H](C[NH3+])[C@@H](O)[C@H]2OS([O-])(=O)=O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)C(=O)N(C)C1C([O-])=O)OC(=O)CC(C)CC([O-])=O C42H64N5O21S -3 Marvin 26.1 7 2026-09-22 +C12006 InChI InChI=1S/C42H67N5O21S/c1-21(2)12-10-8-6-7-9-11-13-23(63-28(51)17-22(3)16-27(49)50)18-29(52)64-25-20-45(4)31(38(56)46(5)30(25)40(57)58)35(67-41-37(68-69(60,61)62)32(53)24(19-43)65-41)36-33(54)34(55)39(66-36)47-15-14-26(48)44-42(47)59/h14-15,21-25,30-37,39,41,53-55H,6-13,16-20,43H2,1-5H3,(H,49,50)(H,57,58)(H,44,48,59)(H,60,61,62)/p-3/t22?,23?,24-,25?,30?,31?,32-,33+,34-,35?,36+,37-,39-,41+/m1/s1 C42H64N5O21S -3 Marvin 26.1 7 2026-09-22 +C12006 InChIKey LGBOBVYRTQDYBA-ZUGGQKJLSA-K Marvin 26.1 7 2026-09-22 +C12007 SMILE CSCCC([NH+]=C([O-])NC(Cc1cccc(O)c1)C([O-])=O)C([O-])=NC(C(C)N(C)C(=O)C([NH3+])Cc1cccc(O)c1)C(\[O-])=N/C=C1/C[C@@H](O)[C@@H](O1)N1C=CC([O-])=NC1=O C38H45N8O12S -3 Marvin 26.1 7 2026-09-22 +C12007 InChI InChI=1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/p-3/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1 C38H45N8O12S -3 Marvin 26.1 7 2026-09-22 +C12007 InChIKey LLINEOOFHRQODR-QQCWUGGYSA-K Marvin 26.1 7 2026-09-22 +C12008 SMILE CC(C)C\C=C\C=C/C(/[O-])=N/[C@@H](CC([O-])=N)C(O)=N[C@H]1[C@H](OC(=O)[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C(O)[C@@H](N=C(O)[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](Cc2ccccc2)N=C(O)[C@@H](N=C(O)[C@H](N=C(O)[C@@H](N=C([O-])[C@H](N=C([O-])[C@@H](CCC[NH3+])N=C([O-])[C@H](N=C1O)c1ccc(O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc(O)cc1)[C@H](C)O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1)[C@@H](C)O)c1ccc(O)cc1)c1ccc([O-])c(Cl)c1)C(O)=N C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-22 +C12008 InChI InChI=1S/C119H154ClN21O40/c1-54(2)17-11-9-14-22-82(153)127-77(50-81(123)152)107(166)141-93-99(101(124)160)180-117(176)92(66-33-44-78(151)72(120)49-66)140-102(161)56(5)126-105(164)75(47-55(3)4)128-83(154)51-125-108(167)87(61-23-34-67(147)35-24-61)136-111(170)86(59(8)146)134-113(172)89(65-31-42-71(43-32-65)177-119-100(97(158)95(156)80(53-143)179-119)181-118-98(159)96(157)94(155)79(52-142)178-118)135-104(163)73(20-15-45-121)129-106(165)76(48-60-18-12-10-13-19-60)131-109(168)84(57(6)144)133-114(173)90(63-27-38-69(149)39-28-63)138-115(174)91(64-29-40-70(150)41-30-64)137-110(169)85(58(7)145)132-103(162)74(21-16-46-122)130-112(171)88(139-116(93)175)62-25-36-68(148)37-26-62/h9-14,18-19,22-44,49,54-59,73-77,79-80,84-100,118-119,142-151,155-159H,15-17,20-21,45-48,50-53,121-122H2,1-8H3,(H2,123,152)(H2,124,160)(H,125,167)(H,126,164)(H,127,153)(H,128,154)(H,129,165)(H,130,171)(H,131,168)(H,132,162)(H,133,173)(H,134,172)(H,135,163)(H,136,170)(H,137,169)(H,138,174)(H,139,175)(H,140,161)(H,141,166)/p-10/b11-9+,22-14-/t56-,57+,58-,59-,73-,74-,75+,76+,77+,79-,80-,84+,85-,86-,87+,88-,89+,90-,91+,92+,93+,94-,95-,96+,97+,98+,99+,100+,118-,119+/m1/s1 C119H144ClN21O40 -10 Marvin 26.1 7 2026-09-22 +C12008 InChIKey KGZHFKDNSAEOJX-WIFQYKSHSA-D Marvin 26.1 7 2026-09-22 +C12009 SMILE CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@@H](C)[C@H]2N(CCCCn3cnc(c3)-c3cccnc3)C(=O)O[C@]12C)OC C43H66N5O10 1 Marvin 26.1 7 2026-09-22 +C12009 InChI InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/p+1/t25-,26-,27-,28+,29-,32+,33+,36-,37-,38-,40+,42-,43-/m1/s1 C43H66N5O10 1 Marvin 26.1 7 2026-09-22 +C12009 InChIKey LJVAJPDWBABPEJ-UJTBCPHMSA-O Marvin 26.1 7 2026-09-22 +C12011 SMILE CN(C)c1cc([NH+]=C([O-])C[NH+](C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C27H35N5O8 0 Marvin 26.1 7 2026-09-22 +C12011 InChI InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1 C27H35N5O8 0 Marvin 26.1 7 2026-09-22 +C12011 InChIKey CTFJMTPWQZXWGH-ISIOAQNYSA-N Marvin 26.1 7 2026-09-22 +C12012 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +C12012 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +C12012 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-22 +C12013 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NC1C(C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])C(C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-22 +C12013 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35?,36-,37?,43+,44+,45+,46+,47+,48+,49+,50-,60+,61?/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-22 +C12013 InChIKey DOAKLVKFURWEDJ-OFNKPWESSA-A Marvin 26.1 7 2026-09-22 +C12014 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +C12014 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +C12014 InChIKey XJHXLMVKYIVZTE-LOALFDMRSA-J Marvin 26.1 7 2026-09-22 +C12016 SMILE [NH3+][C@@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +C12016 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +C12016 InChIKey HRGFAEUWEMDRRZ-QLRHZSCISA-F Marvin 26.1 7 2026-09-22 +C12017 SMILE CC(O)C1C2C(C)C(SC3NC(CS3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-22 +C12017 InChI InChI=1S/C21H23N3O7S2/c1-8-14-13(9(2)25)18(27)24(14)15(20(30)31)16(8)33-21-23-12(7-32-21)17(26)22-11-5-3-4-10(6-11)19(28)29/h3-6,8-9,12-14,21,23,25H,7H2,1-2H3,(H,22,26)(H,28,29)(H,30,31)/p-2 C21H21N3O7S2 -2 Marvin 26.1 7 2026-09-22 +C12017 InChIKey WQQHQJCEAFGLEA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12018 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(Sc3nc(cs3)-c3cc[n+](CC([O-])=N)cc3)=C(N2C1=O)C([O-])=O C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-22 +C12018 InChI InChI=1S/C20H20N4O5S2/c1-9-15-14(10(2)25)18(27)24(15)16(19(28)29)17(9)31-20-22-12(8-30-20)11-3-5-23(6-4-11)7-13(21)26/h3-6,8-10,14-15,25H,7H2,1-2H3,(H2-,21,26,28,29)/p-1/t9-,10-,14-,15-/m1/s1 C20H19N4O5S2 -1 Marvin 26.1 7 2026-09-22 +C12018 InChIKey RRTBMNWYYYTAEH-XEQNPHJVSA-M Marvin 26.1 7 2026-09-22 +C12019 SMILE CC(O)C1C2CC(=C(N2C1=O)C([O-])=O)c1ccc(cc1)-c1ccccc1 C21H18NO4 -1 Marvin 26.1 7 2026-09-22 +C12019 InChI InChI=1S/C21H19NO4/c1-12(23)18-17-11-16(19(21(25)26)22(17)20(18)24)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,12,17-18,23H,11H2,1H3,(H,25,26)/p-1 C21H18NO4 -1 Marvin 26.1 7 2026-09-22 +C12019 InChIKey ANDVEUKOOBWYKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12020 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N=C([O-])O[C@]12C)OC\C=C\c1cnc2ccccc2c1 C42H59N3O10 0 Marvin 26.1 7 2026-09-22 +C12020 InChI InChI=1S/C42H59N3O10/c1-11-32-42(8)36(44-40(50)55-42)25(4)33(46)23(2)21-41(7,51-18-14-15-28-20-29-16-12-13-17-30(29)43-22-28)37(26(5)34(47)27(6)38(49)53-32)54-39-35(48)31(45(9)10)19-24(3)52-39/h12-17,20,22-27,31-32,35-37,39,48H,11,18-19,21H2,1-10H3,(H,44,50)/b15-14+/t23-,24-,25+,26+,27-,31+,32-,35-,36-,37-,39+,41+,42-/m1/s1 C42H59N3O10 0 Marvin 26.1 7 2026-09-22 +C12020 InChIKey PENDGIOBPJLVBT-HMMOOPTJSA-N Marvin 26.1 7 2026-09-22 +C12021 SMILE C[C@@H]([NH3+])C(=O)OP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C12021 InChI InChI=1S/C3H8NO5P/c1-2(4)3(5)9-10(6,7)8/h2H,4H2,1H3,(H2,6,7,8)/p-1/t2-/m1/s1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +C12021 InChIKey HNBPGMZUKDCQEE-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +C12022 SMILE C[C@@H]([NH3+])P(=O)(C[C@H](C)C([O-])=O)OP([O-])([O-])=O C6H13NO7P2 -2 Marvin 26.1 7 2026-09-22 +C12022 InChI InChI=1S/C6H15NO7P2/c1-4(6(8)9)3-15(10,5(2)7)14-16(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/p-2/t4-,5-,15?/m0/s1 C6H13NO7P2 -2 Marvin 26.1 7 2026-09-22 +C12022 InChIKey BAIYWTZQRMCJBV-FMMPLYQGSA-L Marvin 26.1 7 2026-09-22 +C12023 SMILE CCCCCCCCCCCc1ccc(\C=C2\N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-22 +C12023 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+ C25H35N3O 0 Marvin 26.1 7 2026-09-22 +C12023 InChIKey HIYSWASSDOXZLC-HKOYGPOVSA-N Marvin 26.1 7 2026-09-22 +C12024 SMILE CCCC1OC1C([O-])=N[C@@H](CO)C([O-])=N[C@H]1C(C)OC(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])[C@@H](N=C([O-])[C@H](N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N=C1[O-])c1ccc(O)cc1)[C@H](O)C([O-])=N)C(C)CC([O-])=O C67H64N14O26 -16 Marvin 26.1 7 2026-09-22 +C12024 InChI InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92)/p-16/t28?,29?,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54+,55?/m1/s1 C67H64N14O26 -16 Marvin 26.1 7 2026-09-22 +C12024 InChIKey XBPJBGYZBLYHLT-WSMHCRMLSA-A Marvin 26.1 7 2026-09-22 +C12025 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C(O)CC([O-])=O C9H18N2O5 0 Marvin 26.1 7 2026-09-22 +C12025 InChI InChI=1S/C9H18N2O5/c10-5(7(12)4-8(13)14)2-1-3-6(11)9(15)16/h5-7,12H,1-4,10-11H2,(H,13,14)(H,15,16) C9H18N2O5 0 Marvin 26.1 7 2026-09-22 +C12025 InChIKey XMYUTJGBCFJNFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12026 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +C12026 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +C12026 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C12027 SMILE [NH3+][C@@H](CCCCCC(=O)C1CO1)C([O-])=O C10H17NO4 0 Marvin 26.1 7 2026-09-22 +C12027 InChI InChI=1S/C10H17NO4/c11-7(10(13)14)4-2-1-3-5-8(12)9-6-15-9/h7,9H,1-6,11H2,(H,13,14)/t7-,9?/m0/s1 C10H17NO4 0 Marvin 26.1 7 2026-09-22 +C12027 InChIKey PFDHVDFPTKSEKN-JAVCKPHESA-N Marvin 26.1 7 2026-09-22 +C12029 SMILE C\C=C\C[C@@H](C)[C@@H](O)[C@H]([NH3+])C([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-22 +C12029 InChI InChI=1S/C9H17NO3/c1-3-4-5-6(2)8(11)7(10)9(12)13/h3-4,6-8,11H,5,10H2,1-2H3,(H,12,13)/b4-3+/t6-,7+,8-/m1/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-22 +C12029 InChIKey RPALEGQGCGCFCX-FIWMUJSFSA-N Marvin 26.1 7 2026-09-22 +C12030 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14R 0 Marvin 26.1 7 2026-09-22 +C12032 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +C12032 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +C12032 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-22 +C12033 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +C12033 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +C12033 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C12034 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-22 +C12034 InChI InChI=1S/C86H97Cl3N10O26/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117)/p-4/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-/m0/s1 C86H93Cl3N10O26 -4 Marvin 26.1 7 2026-09-22 +C12034 InChIKey VHFGEBVPHAGQPI-LXKZPTCJSA-J Marvin 26.1 7 2026-09-22 +C12035 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH2+]Cc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-22 +C12035 InChI InChI=1S/C79H84Cl3N9O24/c1-32(2)20-47(84-5)71(102)90-62-64(97)38-13-18-51(45(81)22-38)111-53-24-40-25-54(68(53)115-78-69(67(100)66(99)55(31-92)113-78)114-57-29-79(4,70(101)33(3)110-57)85-30-34-6-8-35(9-7-34)36-10-15-41(80)16-11-36)112-52-19-14-39(23-46(52)82)65(98)63-76(107)89-61(77(108)109)44-26-42(93)27-50(95)58(44)43-21-37(12-17-49(43)94)59(73(104)91-63)88-74(105)60(40)87-72(103)48(28-56(83)96)86-75(62)106/h6-19,21-27,32-33,47-48,55,57,59-67,69-70,78,84-85,92-95,97-101H,20,28-31H2,1-5H3,(H2,83,96)(H,86,106)(H,87,103)(H,88,105)(H,89,107)(H,90,102)(H,91,104)(H,108,109)/p-6/t33-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1 C79H78Cl3N9O24 -6 Marvin 26.1 7 2026-09-22 +C12035 InChIKey NUGCUVZKRIIKBF-CZABSZFKSA-H Marvin 26.1 7 2026-09-22 +C12036 SMILE C[C@@H]1O[C@H](C[C@](C)([NH2+]Cc2ccc(cc2)-c2ccc(Cl)cc2)[C@@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(cc3Cl)[C@@H](O)[C@@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H]3c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O)[C@@H]1N=C([O-])[C@H](N=C3[O-])c2ccc(O)c(c2)-c2c(O)cc(O)cc2[C@H](N=C1[O-])C([O-])=O C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-22 +C12036 InChI InChI=1S/C72H71Cl3N8O23/c1-28-64(93)72(2,78-26-29-3-5-30(6-4-29)31-7-12-36(73)13-8-31)25-51(101-28)105-63-61(92)60(91)49(27-84)104-71(63)106-62-47-20-35-21-48(62)103-46-16-11-34(19-41(46)75)59(90)57-69(98)82-56(70(99)100)39-22-37(85)23-44(87)52(39)38-17-32(9-14-43(38)86)54(67(96)83-57)81-68(97)55(35)80-65(94)42(24-50(76)88)79-66(95)53(77)58(89)33-10-15-45(102-47)40(74)18-33/h3-23,28,42,49,51,53-61,63-64,71,78,84-87,89-93H,24-27,77H2,1-2H3,(H2,76,88)(H,79,95)(H,80,94)(H,81,97)(H,82,98)(H,83,96)(H,99,100)/p-5/t28-,42-,49+,51-,53+,54+,55+,56-,57-,58+,59+,60+,61-,63+,64+,71-,72-/m0/s1 C72H66Cl3N8O23 -5 Marvin 26.1 7 2026-09-22 +C12036 InChIKey AAPHCFFPXJQKHX-XDMXBEBWSA-I Marvin 26.1 7 2026-09-22 +C12037 SMILE CN1C(SC[C@H]1C([O-])=O)[C@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-22 +C12037 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13?/m1/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-22 +C12037 InChIKey NYBZAGXTZXPYND-GDVCOKDOSA-M Marvin 26.1 7 2026-09-22 +C12038 SMILE CC(C)([C@H](O)[C@@H]1CSC(N1)[C@H]1CSC(=N1)c1ccccc1O)C1=N[C@](C)(CS1)C([O-])=O C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-22 +C12038 InChI InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/p-1/t12-,13+,15+,17?,21+/m0/s1 C21H26N3O4S3 -1 Marvin 26.1 7 2026-09-22 +C12038 InChIKey JHYVWAMMAMCUIR-VQNLDRKJSA-M Marvin 26.1 7 2026-09-22 +C12039 SMILE C[C@H]1CCC\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C27H41NO5S 0 Marvin 26.1 7 2026-09-22 +C12039 InChI InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 C27H41NO5S 0 Marvin 26.1 7 2026-09-22 +C12039 InChIKey XOZIUKBZLSUILX-GIQCAXHBSA-N Marvin 26.1 7 2026-09-22 +C12040 SMILE Cc1oc2nc1-c1nc(c(C)o1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=NC2CS1 C26H14N8O7S 0 Marvin 26.1 7 2026-09-22 +C12040 InChI InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3 C26H14N8O7S 0 Marvin 26.1 7 2026-09-22 +C12040 InChIKey YVSQVYZBDXIXCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12041 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C C66H77N13O13 -10 Marvin 26.1 7 2026-09-22 +C12041 InChI InChI=1S/C66H87N13O13/c1-38(2)32-47-59(85)77-52(36-42-20-12-7-13-21-42)66(92)79-31-15-23-53(79)64(90)76-49(34-41-18-10-6-11-19-41)61(87)74-48(33-40-16-8-5-9-17-40)60(86)75-51(37-55(69)82)62(88)70-46(28-29-54(68)81)58(84)73-50(35-43-24-26-44(80)27-25-43)63(89)78-56(39(3)4)65(91)71-45(22-14-30-67)57(83)72-47/h5-13,16-21,24-27,38-39,45-53,56,80H,14-15,22-23,28-37,67H2,1-4H3,(H2,68,81)(H2,69,82)(H,70,88)(H,71,91)(H,72,83)(H,73,84)(H,74,87)(H,75,86)(H,76,90)(H,77,85)(H,78,89)/p-10/t45-,46-,47-,48+,49-,50-,51-,52+,53-,56-/m0/s1 C66H77N13O13 -10 Marvin 26.1 7 2026-09-22 +C12041 InChIKey GSXRBRIWJGAPDU-BBVRJQLQSA-D Marvin 26.1 7 2026-09-22 +C12042 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@H](CCC[NH3+])C([O-])=N[C@H]1Cc2ccc(OC(=O)[C@@H](N=C([O-])[C@@H](Cc3ccc(O)cc3)N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H]3CCCN3C(=O)[C@@H](C)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](N=C1[O-])[C@@H](C)O)[C@@H](C)CC)cc2 C72H99N12O20 -11 Marvin 26.1 7 2026-09-22 +C12042 InChI InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/p-11/t42-,43+,44+,48+,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1 C72H99N12O20 -11 Marvin 26.1 7 2026-09-22 +C12042 InChIKey CUOJDWBMJMRDHN-VIHUIGFUSA-C Marvin 26.1 7 2026-09-22 +C12043 SMILE CC(C)CCCCCCCCC[C@@H]1CC([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](CC(C)C)C(=O)O1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-22 +C12043 InChI InChI=1S/C53H93N7O13/c1-30(2)20-18-16-14-13-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-31(3)4)48(67)57-40(26-33(7)8)51(70)60-46(35(11)12)52(71)58-41(29-45(64)65)50(69)56-39(25-32(5)6)49(68)59-42(27-34(9)10)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/p-9/t36-,37+,38+,39-,40-,41+,42+,46+/m1/s1 C53H84N7O13 -9 Marvin 26.1 7 2026-09-22 +C12043 InChIKey NJGWOFRZMQRKHT-WGVNQGGSSA-E Marvin 26.1 7 2026-09-22 +C12044 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +C12044 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +C12044 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +C12045 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-22 +C12045 InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/p-1/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-22 +C12045 InChIKey OPQNCARIZFLNLF-JBHFWYGFSA-M Marvin 26.1 7 2026-09-22 +C12046 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C12046 InChI InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C12046 InChIKey GHOXVFYORXUCPY-PKMGYIMSSA-G Marvin 26.1 7 2026-09-22 +C12047 SMILE [Na].CO[C@H]1CC[C@@H](O[C@H]2C[C@@H](O[C@]3(O[C@H](C[C@@H]3C)[C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)[C@@H]2C)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)\C=C(/C)C(=O)[C@H](C)C[C@H](C)C([O-])=O)O2)O[C@H]1C C47H77NaO14 -1 Marvin 26.1 7 2026-09-22 +C12047 InChI InChI=1S/C47H78O14.Na.H/c1-24(40(50)25(2)18-28(5)43(51)52)17-26(3)41-31(8)34(49)22-45(59-41)16-15-44(11,61-45)38-21-36(56-39-14-13-35(54-12)33(10)55-39)32(9)47(58-38)30(7)20-37(57-47)42-27(4)19-29(6)46(53,23-48)60-42;;/h17,25-39,41-42,48-49,53H,13-16,18-23H2,1-12H3,(H,51,52);;/p-1/b24-17+;;/t25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42+,44+,45-,46+,47+;;/m1../s1 C47H78NaO14 -1 Marvin 26.1 7 2026-09-22 +C12047 InChIKey CYGWTJMCJJCQOD-YIQDADEHSA-M Marvin 26.1 7 2026-09-22 +C12048 SMILE COC1=CC(=O)c2c(O)c3C(O)C4(Oc3c(O)c2C1=O)Oc1c(O)c2C(=O)OC(C)=Cc2cc1C1OC41 C25H16O12 0 Marvin 26.1 7 2026-09-22 +C12048 InChI InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3 C25H16O12 0 Marvin 26.1 7 2026-09-22 +C12048 InChIKey MRNNMFMPNANLHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12049 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-22 +C12049 InChI InChI=1S/C35H33NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h6,8-9,12-14,17,24-26,28-31,33,36-39H,15H2,1-4H3/p+1/b21-6+/t17-,24-,25-,26-,28-,29+,30-,31-,33-,35+/m1/s1 C35H34NO12 1 Marvin 26.1 7 2026-09-22 +C12049 InChIKey QZGIWPZCWHMVQL-UIYAJPBUSA-O Marvin 26.1 7 2026-09-22 +C12050 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-22 +C12050 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-22 +C12050 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-22 +C12051 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-22 +C12051 InChI InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)51-38(66)28-15-73-46(56-28)32-18-74-45(58-32)26-11-10-23-36(50-26)27-13-75-48(53-27)35(22(7)64)61-41(69)31-17-76-47(57-31)33(19(3)4)59-39(67)30-16-72-44(55-30)25(9-2)52-42(70)34(21(6)63)60-40(68)29-14-71-43(23)54-29/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,51,66)(H,52,70)(H,59,67)(H,60,68)(H,61,69)/p-4/b24-8-,25-9-/t20-,21+,22+,33+,34-,35-/m0/s1 C48H45N13O9S6 -4 Marvin 26.1 7 2026-09-22 +C12051 InChIKey MQGFYNRGFWXAKA-GXSYYHJRSA-J Marvin 26.1 7 2026-09-22 +C12052 SMILE C\C=C(/N=C(\O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C([O-])=N[C@@H]([C@@H](C)O)\C([O-])=N/C(=C\C)/c3nc(cs3)C(O)=N[C@H](C(C)C)c3nc(cs3)C([O-])=N[C@@H](C(C)C)c3nc(cs3)-c2n1)\C(\[O-])=N\C[C@H](C)O C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-22 +C12052 InChI InChI=1S/C49H51N13O8S6/c1-9-25(38(65)50-13-22(7)63)52-39(66)29-16-73-47(57-29)33-19-74-46(59-33)27-12-11-24-37(51-27)28-14-75-48(54-28)34(20(3)4)60-41(68)32-18-76-49(58-32)35(21(5)6)61-40(67)31-17-72-45(56-31)26(10-2)53-43(70)36(23(8)64)62-42(69)30-15-71-44(24)55-30/h9-12,14-23,34-36,63-64H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,68)(H,61,67)(H,62,69)/p-4/b25-9-,26-10-/t22-,23+,34-,35+,36-/m0/s1 C49H47N13O8S6 -4 Marvin 26.1 7 2026-09-22 +C12052 InChIKey IXZWXEVFYZMXCG-ZRBNMRFGSA-J Marvin 26.1 7 2026-09-22 +C12053 SMILE C\C=C1/N=C([O-])\[C@@H](N=C([O-])c2csc(n2)-c2cc(O)c(nc2-c2csc(n2)[C@@H]2CSC(=O)c3[nH]c4cccc(COC(=O)C(O)C[C@@H](N=C([O-])c5csc/1n5)c1nc(cs1)C([O-])=N2)c4c3C)-c1nc(cs1)C(O)=NC(=C)C([O-])=N)[C@@H](C)O C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-22 +C12053 InChI InChI=1S/C51H43N13O12S6/c1-5-23-46-60-28(14-79-46)41(70)56-25-10-33(67)50(74)76-11-21-7-6-8-24-34(21)18(2)35(54-24)51(75)82-17-31(57-42(71)29-15-80-47(25)61-29)48-58-26(12-78-48)37-22(45-59-30(13-77-45)43(72)64-36(20(4)65)44(73)55-23)9-32(66)38(63-37)49-62-27(16-81-49)40(69)53-19(3)39(52)68/h5-9,12-16,20,25,31,33,36,54,65-67H,3,10-11,17H2,1-2,4H3,(H2,52,68)(H,53,69)(H,55,73)(H,56,70)(H,57,71)(H,64,72)/p-5/b23-5-/t20-,25-,31+,33?,36+/m1/s1 C51H38N13O12S6 -5 Marvin 26.1 7 2026-09-22 +C12053 InChIKey OQAOHXRUMXWDLQ-HWXLCPHQSA-I Marvin 26.1 7 2026-09-22 +C12054 SMILE CCC(C)C1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)OC(C)[C@@H]2N=C([O-])c3csc(n3)[C@H](N=C([O-])C3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@@]3(CCC(=NC3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])C(C)N=C([O-])C(=C)N=C([O-])C(C)N=C1[O-])[C@@H](C)O)C(C)(O)C(C)O)C(C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-22 +C12054 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26?,30?,31?,32?,33-,34?,35?,39-,45?,47?,48+,49+,51+,52?,53+,71?,72+/m1/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-22 +C12054 InChIKey NSFFHOGKXHRQEW-AWGSRIGVSA-F Marvin 26.1 7 2026-09-22 +C12055 SMILE CO[C@H]1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/[C@@H](N=C([O-])c2csc(n2)-c2ccc(nc2-c2coc(n2)C(=C)N=C([O-])C(=C)N=C([O-])c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)[C@@H](C)O C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-22 +C12055 InChI InChI=1S/C54H52N16O16S2/c1-12-29-50-68-36(26(9)85-50)47(81)59-23(6)42(76)60-24(7)49-64-32(16-84-49)38-28(13-14-30(61-38)43(77)58-22(5)41(75)57-21(4)40(74)56-20(3)39(55)73)53-65-34(17-87-53)45(79)67-35(25(8)72)46(80)63-31(15-19(2)71)51-69-37(27(10)86-51)48(82)70-52(83-11)54-66-33(18-88-54)44(78)62-29/h12-19,25,35,52,71-72H,3-7H2,1-2,8-11H3,(H2,55,73)(H,56,74)(H,57,75)(H,58,77)(H,59,81)(H,60,76)(H,62,78)(H,63,80)(H,67,79)(H,70,82)/p-8/b29-12-,31-15-/t19?,25-,35+,52-/m1/s1 C54H44N16O16S2 -8 Marvin 26.1 7 2026-09-22 +C12055 InChIKey HLGFNEKJPGHMHW-WQQXHNPUSA-F Marvin 26.1 7 2026-09-22 +C12056 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-22 +C12056 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-22 +C12056 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-22 +C12057 SMILE C[C@H](N=C([O-])[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@H](N=C([O-])[C@@H]2[C@H](O)CCN2C(=O)C([NH3+])CO)C([O-])=N1)C([O-])=O C26H32N5O12S -3 Marvin 26.1 7 2026-09-22 +C12057 InChI InChI=1S/C26H35N5O12S/c1-10-17(34)5-18(35)12-8-44-9-15(22(37)28-11(2)25(40)41)30-21(36)14(7-43-26(42)19(10)12)29-23(38)20-16(33)3-4-31(20)24(39)13(27)6-32/h5,11,13-16,20,32-35H,3-4,6-9,27H2,1-2H3,(H,28,37)(H,29,38)(H,30,36)(H,40,41)/p-3/t11-,13?,14-,15-,16+,20-/m0/s1 C26H32N5O12S -3 Marvin 26.1 7 2026-09-22 +C12057 InChIKey HMHQWJDFNVJCHA-ZPGBQQFCSA-K Marvin 26.1 7 2026-09-22 +C12058 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-22 +C12058 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-22 +C12058 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-22 +C12059 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12059 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12059 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12062 SMILE CN([C@@H](CCC[NH3+])C([O-])=[NH+]c1ccc2ccccc2c1)C(=O)[C@@H]([NH3+])Cc1ccccc1 C25H32N4O2 2 Marvin 26.1 7 2026-09-22 +C12062 InChI InChI=1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1 C25H32N4O2 2 Marvin 26.1 7 2026-09-22 +C12062 InChIKey WTQHFOVGYYYXQG-GOTSBHOMSA-P Marvin 26.1 7 2026-09-22 +C12064 SMILE CC(=O)Oc1cccc(O)c1 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C12064 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-3-7(10)5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C12064 InChIKey ZZPKZRHERLGEKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12065 SMILE CC[NH+](CC)CCSCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)[C@@H](C)CC3 C28H48NO4S 1 Marvin 26.1 7 2026-09-22 +C12065 InChI InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/p+1/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1 C28H48NO4S 1 Marvin 26.1 7 2026-09-22 +C12065 InChIKey UURAUHCOJAIIRQ-OTIUGTKVSA-O Marvin 26.1 7 2026-09-22 +C12066 SMILE CC(C)C([NH3+])C([O-])=NCC(C)(C)SCC(=O)O[C@@H]1C[C@@](C)(C=C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@H]2[C@@]1(C)C(C)CC3 C31H52N2O5S 0 Marvin 26.1 7 2026-09-22 +C12066 InChI InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19?,20-,22+,24?,25-,26-,29+,30-,31-/m0/s1 C31H52N2O5S 0 Marvin 26.1 7 2026-09-22 +C12066 InChIKey LLYYNOVSVPBRGV-NFQTWZMKSA-N Marvin 26.1 7 2026-09-22 +C12067 SMILE C[NH+](C)[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H18NO5 1 Marvin 26.1 7 2026-09-22 +C12067 InChI InChI=1S/C8H17NO5/c1-9(2)5-7(12)6(11)4(3-10)14-8(5)13/h4-8,10-13H,3H2,1-2H3/p+1/t4-,5-,6-,7-,8+/m1/s1 C8H18NO5 1 Marvin 26.1 7 2026-09-22 +C12067 InChIKey UNIOAPGQAGSMOR-PVFLNQBWSA-O Marvin 26.1 7 2026-09-22 +C12068 SMILE COCc1sc2nc1C(O)=NCC([O-])=NC(C(O)c1ccccc1)c1nc(cs1)-c1nc(cs1)-c1nc(ccc1-c1nc(cs1)C([O-])=NC(CC([O-])=NC)c1nc(c(C)s1)C([O-])=NC2C(C)C)-c1nc(cs1)C1=NC(CO1)C(=O)N1CCCC1C([O-])=N C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-22 +C12068 InChI InChI=1S/C56H55N15O10S6/c1-24(2)39-55-70-42(36(87-55)19-80-5)47(77)59-17-38(73)67-43(44(74)26-10-7-6-8-11-26)54-66-34(23-85-54)52-63-31(20-83-52)41-27(50-64-32(21-82-50)46(76)61-29(16-37(72)58-4)53-69-40(25(3)86-53)48(78)68-39)13-14-28(60-41)51-65-33(22-84-51)49-62-30(18-81-49)56(79)71-15-9-12-35(71)45(57)75/h6-8,10-11,13-14,20-24,29-30,35,39,43-44,74H,9,12,15-19H2,1-5H3,(H2,57,75)(H,58,72)(H,59,77)(H,61,76)(H,67,73)(H,68,78)/p-5 C56H50N15O10S6 -5 Marvin 26.1 7 2026-09-22 +C12068 InChIKey JMDULECOHIXMNX-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +C12069 SMILE O\C=C\C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-22 +C12069 InChI InChI=1S/C3H4O3/c4-2-1-3(5)6/h1-2,4H,(H,5,6)/p-1/b2-1+ C3H3O3 -1 Marvin 26.1 7 2026-09-22 +C12069 InChIKey ZJKIBABOSPFBNO-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +C12070 SMILE CO[C@H]1[C@@H](C)O[C@@H](OC(C)C(O)\C=C\C=C\C=C\C(=O)C(C)C(O)C(C)C2C\C=C\C=C\C=C\C(O)C(=O)\C(C)=C\C=C\C(\C)=C\C(O)\C(C)=C/CC(=O)O2)[C@H](OC)[C@H]1O C47H66O13 0 Marvin 26.1 7 2026-09-22 +C12070 InChI InChI=1S/C47H66O13/c1-29-20-19-21-31(3)42(53)38(50)24-17-11-10-12-18-25-40(60-41(52)27-26-30(2)39(51)28-29)33(5)43(54)32(4)36(48)22-15-13-14-16-23-37(49)34(6)58-47-46(57-9)44(55)45(56-8)35(7)59-47/h10-24,26,28,32-35,37-40,43-47,49-51,54-55H,25,27H2,1-9H3/b11-10+,14-13+,18-12+,20-19+,22-15+,23-16+,24-17+,29-28+,30-26-,31-21+/t32?,33?,34?,35-,37?,38?,39?,40?,43?,44+,45+,46-,47-/m1/s1 C47H66O13 0 Marvin 26.1 7 2026-09-22 +C12070 InChIKey FXSFWUNCIOIMAC-YHQXOMPPSA-N Marvin 26.1 7 2026-09-22 +C12072 SMILE COc1ccc2c3C[C@H]4C(C=O)[C@H]5C[C@H](N4C\C5=C\C)c3[nH]c2c1 C20H22N2O2 0 Marvin 26.1 7 2026-09-22 +C12072 InChI InChI=1S/C20H22N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,10,14,16,18-19,21H,7-9H2,1-2H3/b11-3-/t14-,16?,18-,19-/m0/s1 C20H22N2O2 0 Marvin 26.1 7 2026-09-22 +C12072 InChIKey FYFYFFSSNSDDOY-DINRHSDHSA-N Marvin 26.1 7 2026-09-22 +C12073 SMILE COc1ccc2c(c1)N=C1[C@@H]3C[C@@H]4C5[C@H](C[C@@]21[C@@H]5OC(C)=O)N3C\C4=C\C C22H24N2O3 0 Marvin 26.1 7 2026-09-22 +C12073 InChI InChI=1S/C22H24N2O3/c1-4-12-10-24-17-8-14(12)19-18(24)9-22(21(19)27-11(2)25)15-6-5-13(26-3)7-16(15)23-20(17)22/h4-7,14,17-19,21H,8-10H2,1-3H3/b12-4-/t14-,17-,18-,19?,21+,22+/m0/s1 C22H24N2O3 0 Marvin 26.1 7 2026-09-22 +C12073 InChIKey CJRRQMKNRICNIF-NYDYYXIISA-N Marvin 26.1 7 2026-09-22 +C12075 SMILE C\C=C1\CN2[C@H]3C[C@]45[C@H](O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H25N2O 1 Marvin 26.1 7 2026-09-22 +C12075 InChI InChI=1S/C20H24N2O/c1-3-11-10-22-15-8-12(11)17-16(22)9-20(19(17)23)13-6-4-5-7-14(13)21(2)18(15)20/h3-7,12,15-19,23H,8-10H2,1-2H3/p+1/b11-3-/t12-,15-,16-,17?,18-,19+,20+/m0/s1 C20H25N2O 1 Marvin 26.1 7 2026-09-22 +C12075 InChIKey VBEQZFNVRMPLSM-DTIPLSSUSA-O Marvin 26.1 7 2026-09-22 +C12076 SMILE C[C@@H]1C[C@@H](O)[C@]2(O)[C@]3(COC3=O)[C@@](C)(O)[C@H]3C[C@@]12CC(=O)O3 C15H20O7 0 Marvin 26.1 7 2026-09-22 +C12076 InChI InChI=1S/C15H20O7/c1-7-3-8(16)15(20)13(7)4-9(22-10(17)5-13)12(2,19)14(15)6-21-11(14)18/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8-,9-,12+,13-,14+,15-/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-22 +C12076 InChIKey LHLMFHLJVCWKPV-RHVHFUDDSA-N Marvin 26.1 7 2026-09-22 +C12077 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C12077 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C12077 InChIKey MLBYBBUZURKHAW-MISYRCLQSA-M Marvin 26.1 7 2026-09-22 +C12078 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C12078 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C12078 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-22 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CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC C43H69NO12 0 Marvin 26.1 7 2026-09-22 +C12102 InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C43H69NO12 0 Marvin 26.1 7 2026-09-22 +C12102 InChIKey ZDQSOHOQTUFQEM-NURRSENYSA-N Marvin 26.1 7 2026-09-22 +C12103 SMILE [O-]C(=O)CCCCCCCCCCC1CCCCCC1 C18H33O2 -1 Marvin 26.1 7 2026-09-22 +C12103 InChI InChI=1S/C18H34O2/c19-18(20)16-12-6-4-2-1-3-5-9-13-17-14-10-7-8-11-15-17/h17H,1-16H2,(H,19,20)/p-1 C18H33O2 -1 Marvin 26.1 7 2026-09-22 +C12103 InChIKey OMZUUGOYASJZKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12104 SMILE [O-]C(=O)C1CCCCCC1 C8H13O2 -1 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InChI=1S/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/p+1/t12-,17-,18+,19-,20-/m1/s1 C20H24NO6 1 Marvin 26.1 7 2026-09-22 +C12171 InChIKey IUKYXZADSGGCJJ-UJXPUUNTSA-O Marvin 26.1 7 2026-09-22 +C12172 SMILE COc1ccc2C[NH+](C)C[C@H](O)[C@]34C=C[C@@H](O)C[C@H]3Oc1c24 C17H22NO4 1 Marvin 26.1 7 2026-09-22 +C12172 InChI InChI=1S/C17H21NO4/c1-18-8-10-3-4-12(21-2)16-15(10)17(13(20)9-18)6-5-11(19)7-14(17)22-16/h3-6,11,13-14,19-20H,7-9H2,1-2H3/p+1/t11-,13+,14-,17-/m1/s1 C17H22NO4 1 Marvin 26.1 7 2026-09-22 +C12172 InChIKey YLFKDWVECRVHGB-ABYLEIOUSA-O Marvin 26.1 7 2026-09-22 +C12173 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C12173 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C12173 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 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InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-22 +C12187 InChIKey CKAHWDNDUGDSLE-ARLBYUKCSA-O Marvin 26.1 7 2026-09-22 +C12188 SMILE COc1cc2c[n+]3CCc4cccc(c34)c2cc1OC C17H16NO2 1 Marvin 26.1 7 2026-09-22 +C12188 InChI InChI=1S/C17H16NO2/c1-19-15-8-12-10-18-7-6-11-4-3-5-13(17(11)18)14(12)9-16(15)20-2/h3-5,8-10H,6-7H2,1-2H3/q+1 C17H16NO2 1 Marvin 26.1 7 2026-09-22 +C12188 InChIKey DYLVVAHQPYKZRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12189 SMILE [O-]c1cc2CC[n+]3cc4cc5OCOc5cc4c(c1)c23 C16H11NO3 0 Marvin 26.1 7 2026-09-22 +C12189 InChI InChI=1S/C16H11NO3/c18-11-3-9-1-2-17-7-10-4-14-15(20-8-19-14)6-12(10)13(5-11)16(9)17/h3-7H,1-2,8H2 C16H11NO3 0 Marvin 26.1 7 2026-09-22 +C12189 InChIKey DFQOXFIPAAMFAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12190 SMILE COc1cc2[C@H]3[C@@H]4[NH+](C)CCC4=CC[C@H]3OC(=O)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C12190 InChI 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InChI=1S/C17H21NO3/c1-19-13-7-10-9-18-6-5-17(11(10)8-14(13)20-2)15(18)4-3-12-16(17)21-12/h7-8,12,15-16H,3-6,9H2,1-2H3/p+1/t12-,15?,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +C12195 InChIKey RAWVDDAJSCCYHU-CSJRWYNFSA-O Marvin 26.1 7 2026-09-22 +C12196 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-22 +C12196 InChI InChI=1S/C44H36N2O9/c1-45-32(31-18-40-39(54-21-55-40)17-30(31)27-8-6-23-12-36-38(53-20-51-36)16-29(23)43(27)45)13-24(47)14-33-41-25(9-10-34(48-3)44(41)49-4)26-7-5-22-11-35-37(52-19-50-35)15-28(22)42(26)46(33)2/h5-12,15-18,32-33H,13-14,19-21H2,1-4H3/t32-,33+/m0/s1 C44H36N2O9 0 Marvin 26.1 7 2026-09-22 +C12196 InChIKey MQZDOSAHCDNWQT-JHOUSYSJSA-N Marvin 26.1 7 2026-09-22 +C12197 SMILE COc1ccc2-c3ccc4cc5OCOc5cc4c3N(C)[C@@H](CC(=O)C[C@@H]3N(C)c4c(ccc5cc6OCOc6cc45)-c4cc5OCOc5cc34)c2c1OC C44H36N2O9 0 Marvin 26.1 7 2026-09-22 +C12197 InChI 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C39H37N6O18 -5 Marvin 26.1 7 2026-09-22 +C12219 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-22 +C12219 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-22 +C12220 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-22 +C12220 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-22 +C12220 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +C12221 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 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SMILE C[NH2+]CC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C12260 InChI InChI=1S/C20H26N2O2/c1-21-12-10-20(9-8-17-15(14-20)5-4-11-22-17)16-6-7-18(23-2)19(13-16)24-3/h4-7,11,13,21H,8-10,12,14H2,1-3H3/p+1/t20-/m1/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +C12260 InChIKey QFRVOGLOHJOHAY-HXUWFJFHSA-O Marvin 26.1 7 2026-09-22 +C12261 SMILE CC(C)(C)[Si](C)(C)O[C@@H]1CC(=O)[C@H]2OC(C)(C)O[C@@H]12 C14H26O4Si 0 Marvin 26.1 7 2026-09-22 +C12261 InChI InChI=1S/C14H26O4Si/c1-13(2,3)19(6,7)18-10-8-9(15)11-12(10)17-14(4,5)16-11/h10-12H,8H2,1-7H3/t10-,11-,12+/m1/s1 C14H26O4Si 0 Marvin 26.1 7 2026-09-22 +C12261 InChIKey KXGMFTLLBZTKAO-UTUOFQBUSA-N Marvin 26.1 7 2026-09-22 +C12262 SMILE COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1 C19H25NO5 0 Marvin 26.1 7 2026-09-22 +C12262 InChI InChI=1S/C19H25NO5/c1-20(18(22)25-4)12-11-19(9-7-15(21)8-10-19)14-5-6-16(23-2)17(13-14)24-3/h5-7,9,13H,8,10-12H2,1-4H3/t19-/m1/s1 C19H25NO5 0 Marvin 26.1 7 2026-09-22 +C12262 InChIKey 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NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CO)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14R 0 Marvin 26.1 7 2026-09-22 +C12267 SMILE CC(O)[C@@H]1NC(=O)[C@@H](CO)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC1=O C37H50N10O15R -1 Marvin 26.1 7 2026-09-22 +C12268 SMILE C\C=C1/NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CC[NH3+])NC(=O)[C@H](CC[NH3+])NC(=O)[C@@H](CO)NC(=O)[C@H](COC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](O)C([O-])=O)[C@H](O)CCl)NC(=O)CC(O)[*] C44H68ClN14O17R 2 Marvin 26.1 7 2026-09-22 +C12269 SMILE C[NH2+][C@H](CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C12269 InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +C12269 InChIKey HOKKHZGPKSLGJE-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +C12270 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H11N2O8 -5 Marvin 26.1 7 2026-09-22 +C12270 InChI InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/p-5/t6-,7-/m0/s1 C11H11N2O8 -5 Marvin 26.1 7 2026-09-22 +C12270 InChIKey OPVPGKGADVGKTG-BQBZGAKWSA-I Marvin 26.1 7 2026-09-22 +C12271 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCc1ccc(O)c(O)c1 C28H40NO3 -1 Marvin 26.1 7 2026-09-22 +C12271 InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/p-1/b7-6-,10-9-,13-12-,16-15- C28H40NO3 -1 Marvin 26.1 7 2026-09-22 +C12271 InChIKey MVVPIAAVGAWJNQ-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +C12272 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C26H42NO3 -1 Marvin 26.1 7 2026-09-22 +C12272 InChI 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C12H22CuO14 0 Marvin 26.1 7 2026-09-22 +C12278 InChI InChI=1S/2C6H12O7.Cu/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1 C12H22CuO14 0 Marvin 26.1 7 2026-09-22 +C12278 InChIKey OCUCCJIRFHNWBP-IYEMJOQQSA-L Marvin 26.1 7 2026-09-22 +C12280 SMILE CCCCCCC(C\C=C/CCCCCCCC(=O)OC)OC(C)=O C21H38O4 0 Marvin 26.1 7 2026-09-22 +C12280 InChI InChI=1S/C21H38O4/c1-4-5-6-13-16-20(25-19(2)22)17-14-11-9-7-8-10-12-15-18-21(23)24-3/h11,14,20H,4-10,12-13,15-18H2,1-3H3/b14-11- C21H38O4 0 Marvin 26.1 7 2026-09-22 +C12280 InChIKey CMOYPQWMTBSLJK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-22 +C12283 SMILE [O-]C1=NS(=O)(=O)c2ccccc12 C7H4NO3S -1 Marvin 26.1 7 2026-09-22 +C12283 InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p-1 C7H4NO3S -1 Marvin 26.1 7 2026-09-22 +C12283 InChIKey CVHZOJJKTDOEJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12284 SMILE [Na+].[O-]C1=NS(=O)(=O)c2ccccc12 C7H4NNaO3S 0 Marvin 26.1 7 2026-09-22 +C12284 InChI 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26.1 7 2026-09-22 +C12308 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O5 -1 Marvin 26.1 7 2026-09-22 +C12308 InChI InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-22 +C12308 InChIKey KSBJAONOPKRVRR-YTJHIPEWSA-M Marvin 26.1 7 2026-09-22 +C12309 SMILE CC(O[*])c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C30H19N4O5R -2 Marvin 26.1 7 2026-09-22 +C12310 SMILE CC(OC(=O)c1c(C)cccc1O)c1cccc2nc3c(cc4N5c6cccc(C([O-])=O)c6Nc6cccc(C(C)c4c3nc12)c56)C([O-])=O C38H26N4O7 -2 Marvin 26.1 7 2026-09-22 +C12310 InChI InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)/p-2 C38H26N4O7 -2 Marvin 26.1 7 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2026-09-22 +C12314 InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-9-6(5)8/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-22 +C12314 InChIKey HUFRMAUWIZDZIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12316 SMILE O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C12316 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +C12316 InChIKey CXQWRCVTCMQVQX-GJZGRUSLSA-N Marvin 26.1 7 2026-09-22 +C12317 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +C12317 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +C12317 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-22 +C12318 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12318 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12318 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-22 +C12319 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12319 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12319 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-22 +C12320 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12320 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12320 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-22 +C12321 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12321 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12321 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-22 +C12322 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12322 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12322 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-22 +C12323 SMILE [NH3+][C@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C12323 InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C12323 InChIKey LJCWONGJFPCTTL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C12324 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C12324 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C12324 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +C12325 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-22 +C12325 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-22 +C12325 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12326 SMILE COc1cc2CC[NH+]3Cc4c(CC3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C12326 InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +C12326 InChIKey KNWVMRVOBAFFMH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12327 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C12327 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +C12327 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12328 SMILE COc1ccc(CC2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C12328 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C12328 InChIKey BHLYRWXGMIUIHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12329 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C12329 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +C12329 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12330 SMILE Oc1ccc2CC3N(CCc4cc(O)c(O)cc34)Cc2c1O C17H17NO4 0 Marvin 26.1 7 2026-09-22 +C12330 InChI InChI=1S/C17H17NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,6-7,13,19-22H,3-5,8H2 C17H17NO4 0 Marvin 26.1 7 2026-09-22 +C12330 InChIKey TVKAUFJQMRSZFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12331 SMILE Oc1cc2CC[n+]3cc4c([O-])c(O)ccc4cc3-c2cc1O C17H13NO4 0 Marvin 26.1 7 2026-09-22 +C12331 InChI InChI=1S/C17H13NO4/c19-14-2-1-9-5-13-11-7-16(21)15(20)6-10(11)3-4-18(13)8-12(9)17(14)22/h1-2,5-8H,3-4H2,(H3,19,20,21,22) C17H13NO4 0 Marvin 26.1 7 2026-09-22 +C12331 InChIKey DAHMYCXNJSCLGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12332 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C26H31NO4 0 Marvin 26.1 7 2026-09-22 +C12332 InChI InChI=1S/C26H31NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(16-27-26(24)31)20-10-12-21(28)13-11-20/h6-13,15-17,19,28H,5,14H2,1-4H3,(H2,27,30,31)/b8-6+,9-7+,18-15+/t17-,19-/m1/s1 C26H31NO4 0 Marvin 26.1 7 2026-09-22 +C12332 InChIKey GBZJQQUISHXMFL-YNFQZBBQSA-N Marvin 26.1 7 2026-09-22 +C12333 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)[C@@]1(O)CC[C@H](O)CC1 C26H36NO6 -1 Marvin 26.1 7 2026-09-22 +C12333 InChI InChI=1S/C26H36NO6/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-22(29)23-24(30)21(16-27(33)25(23)31)26(32)12-10-20(28)11-13-26/h6-9,15-17,19-20,28,30,32H,5,10-14H2,1-4H3/q-1/b8-6+,9-7+,18-15+/t17-,19-,20-,26+/m1/s1 C26H36NO6 -1 Marvin 26.1 7 2026-09-22 +C12333 InChIKey QQRXJJYMLPMZPS-FOBKFMRFSA-N Marvin 26.1 7 2026-09-22 +C12334 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(C(O)c2ccc(O)cc2)C1=O C26H32NO5 -1 Marvin 26.1 7 2026-09-22 +C12334 InChI InChI=1S/C26H33NO5/c1-5-16(2)14-18(4)15-17(3)8-6-7-9-21(29)22-25(31)23(27-26(22)32)24(30)19-10-12-20(28)13-11-19/h6-13,15-16,18,23-24,28-30H,5,14H2,1-4H3,(H,27,32)/p-1/b8-6+,9-7+,17-15+,22-21+/t16-,18-,23?,24?/m1/s1 C26H32NO5 -1 Marvin 26.1 7 2026-09-22 +C12334 InChIKey NKHVQSJVSMTQID-YNUTZCEOSA-M Marvin 26.1 7 2026-09-22 +C12335 SMILE CC[C@@H](C)C[C@@H](C)\C=C(/C)\C=C\C=C\C(\O)=C1/C([O-])=NC(Cc2ccc(O)cc2)C1=O C26H32NO4 -1 Marvin 26.1 7 2026-09-22 +C12335 InChI InChI=1S/C26H33NO4/c1-5-17(2)14-19(4)15-18(3)8-6-7-9-23(29)24-25(30)22(27-26(24)31)16-20-10-12-21(28)13-11-20/h6-13,15,17,19,22,28-29H,5,14,16H2,1-4H3,(H,27,31)/p-1/b8-6+,9-7+,18-15+,24-23+/t17-,19-,22?/m1/s1 C26H32NO4 -1 Marvin 26.1 7 2026-09-22 +C12335 InChIKey OHRSQSHXRITGEV-WNHHMECXSA-M Marvin 26.1 7 2026-09-22 +C12336 SMILE COc1cccc2c(c(C)cc(OC)c12)-c1ccc2C[C@@H](C)[NH2+][C@H](C)c2c1O C24H28NO3 1 Marvin 26.1 7 2026-09-22 +C12336 InChI InChI=1S/C24H27NO3/c1-13-11-20(28-5)23-17(7-6-8-19(23)27-4)21(13)18-10-9-16-12-14(2)25-15(3)22(16)24(18)26/h6-11,14-15,25-26H,12H2,1-5H3/p+1/t14-,15-/m1/s1 C24H28NO3 1 Marvin 26.1 7 2026-09-22 +C12336 InChIKey MXIZZLBQRBAZEX-HUUCEWRRSA-O Marvin 26.1 7 2026-09-22 +C12337 SMILE COc1cc(C)c(-c2ccc(O)c3[C@@H](C)[NH2+][C@H](C)Cc23)c2cccc(O)c12 C23H26NO3 1 Marvin 26.1 7 2026-09-22 +C12337 InChI InChI=1S/C23H25NO3/c1-12-10-20(27-4)23-16(6-5-7-18(23)25)21(12)15-8-9-19(26)22-14(3)24-13(2)11-17(15)22/h5-10,13-14,24-26H,11H2,1-4H3/p+1/t13-,14-/m1/s1 C23H26NO3 1 Marvin 26.1 7 2026-09-22 +C12337 InChIKey NALOMJPIDNQZKW-ZIAGYGMSSA-O Marvin 26.1 7 2026-09-22 +C12338 SMILE COc1cc(C)cc2c(ccc(O)c12)-c1c(O)cc(O)c2[C@@H](C)[NH2+][C@H](C)Cc12 C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12338 InChI InChI=1S/C23H25NO4/c1-11-7-15-14(5-6-17(25)23(15)20(8-11)28-4)22-16-9-12(2)24-13(3)21(16)18(26)10-19(22)27/h5-8,10,12-13,24-27H,9H2,1-4H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12338 InChIKey JOXWHCNNDTWJPX-CHWSQXEVSA-O Marvin 26.1 7 2026-09-22 +C12339 SMILE COc1cc(CO)c(-c2ccc3C[C@@H](C)[NH2+][C@H](C)c3c2O)c2cccc(O)c12 C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12339 InChI InChI=1S/C23H25NO4/c1-12-9-14-7-8-17(23(27)20(14)13(2)24-12)21-15(11-25)10-19(28-3)22-16(21)5-4-6-18(22)26/h4-8,10,12-13,24-27H,9,11H2,1-3H3/p+1/t12-,13-/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12339 InChIKey ZQSUAGVTKAZDJV-CHWSQXEVSA-O Marvin 26.1 7 2026-09-22 +C12340 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1c(C)cc2cccc(OC)c2c1O C26H32NO4 1 Marvin 26.1 7 2026-09-22 +C12340 InChI InChI=1S/C26H31NO4/c1-14-11-17-9-8-10-19(29-5)23(17)25(28)21(14)24-20(30-6)13-18-12-15(2)27(4)16(3)22(18)26(24)31-7/h8-11,13,15-16,28H,12H2,1-7H3/p+1/t15-,16+/m0/s1 C26H32NO4 1 Marvin 26.1 7 2026-09-22 +C12340 InChIKey BHQAJMGEYYHIGV-JKSUJKDBSA-O Marvin 26.1 7 2026-09-22 +C12341 SMILE COc1cc(C)cc2ccc(c(O)c12)-c1ccc2[C@@H](O)[C@@H](C)[NH2+][C@H](C)c2c1O C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12341 InChI InChI=1S/C23H25NO4/c1-11-9-14-5-6-15(23(27)20(14)18(10-11)28-4)16-7-8-17-19(22(16)26)12(2)24-13(3)21(17)25/h5-10,12-13,21,24-27H,1-4H3/p+1/t12-,13-,21+/m1/s1 C23H26NO4 1 Marvin 26.1 7 2026-09-22 +C12341 InChIKey NNCITNDNYQWFCU-ZNLKAECVSA-O Marvin 26.1 7 2026-09-22 +C12342 SMILE COc1cc2C[C@H](C)[NH+](C)[C@H](C)c2c(OC)c1-c1ccc(OC)c2c(OC)cc(C)cc12 C27H34NO4 1 Marvin 26.1 7 2026-09-22 +C12342 InChI InChI=1S/C27H33NO4/c1-15-11-20-19(9-10-21(29-5)25(20)22(12-15)30-6)26-23(31-7)14-18-13-16(2)28(4)17(3)24(18)27(26)32-8/h9-12,14,16-17H,13H2,1-8H3/p+1/t16-,17+/m0/s1 C27H34NO4 1 Marvin 26.1 7 2026-09-22 +C12342 InChIKey PMARDQMILVWQBL-DLBZAZTESA-O Marvin 26.1 7 2026-09-22 +C12343 SMILE C[C@@H]1CC(=O)c2c(O)cccc2[C@@H]1O C11H12O3 0 Marvin 26.1 7 2026-09-22 +C12343 InChI InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-22 +C12343 InChIKey YUPNHTWYVBHLMG-KSBSHMNSSA-N Marvin 26.1 7 2026-09-22 +C12344 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-22 +C12344 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-22 +C12344 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12345 SMILE Cc1cc2cc(O)cc([O-])c2c(C)[nH+]1 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C12345 InChI InChI=1S/C11H11NO2/c1-6-3-8-4-9(13)5-10(14)11(8)7(2)12-6/h3-5,13-14H,1-2H3 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C12345 InChIKey NFCOBHKSUZDTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12346 SMILE Cc1cc2cccc(O)c2c(C)[nH+]1 C11H12NO 1 Marvin 26.1 7 2026-09-22 +C12346 InChI InChI=1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3/p+1 C11H12NO 1 Marvin 26.1 7 2026-09-22 +C12346 InChIKey VURVLXBBBLUBSZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12347 SMILE O[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-22 +C12347 InChI InChI=1S/C5H13O13P3/c6-3-1-5(7)16-4(3)2-15-20(11,12)18-21(13,14)17-19(8,9)10/h3-7H,1-2H2,(H,11,12)(H,13,14)(H2,8,9,10)/p-4/t3-,4+,5+/m0/s1 C5H9O13P3 -4 Marvin 26.1 7 2026-09-22 +C12347 InChIKey VGYGUKCLUFVVQO-VPENINKCSA-J Marvin 26.1 7 2026-09-22 +C12348 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H17O8RS 0 Marvin 26.1 7 2026-09-22 +C12349 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H19O8RS 0 Marvin 26.1 7 2026-09-22 +C12350 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O8RS 0 Marvin 26.1 7 2026-09-22 +C12351 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H19O9RS 0 Marvin 26.1 7 2026-09-22 +C12352 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H21O9RS 0 Marvin 26.1 7 2026-09-22 +C12353 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O9RS 0 Marvin 26.1 7 2026-09-22 +C12354 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H21O10RS 0 Marvin 26.1 7 2026-09-22 +C12355 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H23O10RS 0 Marvin 26.1 7 2026-09-22 +C12356 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H25O10RS 0 Marvin 26.1 7 2026-09-22 +C12357 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8RS 0 Marvin 26.1 7 2026-09-22 +C12358 SMILE CCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C17H21O8RS 0 Marvin 26.1 7 2026-09-22 +C12359 SMILE CCCC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H23O8RS 0 Marvin 26.1 7 2026-09-22 +C12360 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C18H21O9RS 0 Marvin 26.1 7 2026-09-22 +C12361 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H23O9RS 0 Marvin 26.1 7 2026-09-22 +C12362 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H25O9RS 0 Marvin 26.1 7 2026-09-22 +C12363 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10RS 0 Marvin 26.1 7 2026-09-22 +C12364 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10RS 0 Marvin 26.1 7 2026-09-22 +C12365 SMILE CCCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C22H27O10RS 0 Marvin 26.1 7 2026-09-22 +C12366 SMILE CC(=O)c1c(O)c2c([O-])c3c(O)cc(O)cc3cc2cc1\C=C(\O)CC([O-])=O C20H14O8 -2 Marvin 26.1 7 2026-09-22 +C12366 InChI InChI=1S/C20H16O8/c1-8(21)16-10(4-13(23)7-15(25)26)2-9-3-11-5-12(22)6-14(24)17(11)20(28)18(9)19(16)27/h2-6,22-24,27-28H,7H2,1H3,(H,25,26)/p-2/b13-4+ C20H14O8 -2 Marvin 26.1 7 2026-09-22 +C12366 InChIKey DHOSUPJHLBTMAV-YIXHJXPBSA-L Marvin 26.1 7 2026-09-22 +C12367 SMILE Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H13O7 -1 Marvin 26.1 7 2026-09-22 +C12367 InChI InChI=1S/C20H14O7/c1-7-14-10(5-12(22)15(7)20(26)27)3-8-2-9-4-11(21)6-13(23)16(9)19(25)17(8)18(14)24/h3-6,21-24H,2H2,1H3,(H,26,27)/p-1 C20H13O7 -1 Marvin 26.1 7 2026-09-22 +C12367 InChIKey BJSNGVYBQJIGRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12368 SMILE Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H11O8 -1 Marvin 26.1 7 2026-09-22 +C12368 InChI InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1 C20H11O8 -1 Marvin 26.1 7 2026-09-22 +C12368 InChIKey OXCNORDLEQIUCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12369 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-22 +C12369 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-22 +C12369 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12370 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(OC)cc4cc3C(=O)c2c1 C22H15O8 -1 Marvin 26.1 7 2026-09-22 +C12370 InChI InChI=1S/C22H16O8/c1-8-15-9(5-14(30-3)16(8)22(27)28)4-11-18(20(15)25)21(26)17-12(19(11)24)6-10(29-2)7-13(17)23/h4-7,23,25H,1-3H3,(H,27,28)/p-1 C22H15O8 -1 Marvin 26.1 7 2026-09-22 +C12370 InChIKey UBGPMJPFKHUCCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12371 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)c4c(O)cc(OC)cc4C(=O)c3cc2cc1OC C23H18O8 0 Marvin 26.1 7 2026-09-22 +C12371 InChI InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3 C23H18O8 0 Marvin 26.1 7 2026-09-22 +C12371 InChIKey BXLGPMDGOMEFBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12372 SMILE CC1(O)CC(O)Cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H16O7 0 Marvin 26.1 7 2026-09-22 +C12372 InChI InChI=1S/C19H16O7/c1-19(26)6-9(21)2-7-3-10-14(18(25)15(7)19)17(24)13-11(16(10)23)4-8(20)5-12(13)22/h3-5,9,20-22,25-26H,2,6H2,1H3 C19H16O7 0 Marvin 26.1 7 2026-09-22 +C12372 InChIKey WBICYHCOBLVBMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12373 SMILE COC(=O)c1c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H16O7 0 Marvin 26.1 7 2026-09-22 +C12373 InChI InChI=1S/C21H16O7/c1-8-15-11(6-13(23)16(8)21(27)28-2)4-9-3-10-5-12(22)7-14(24)17(10)20(26)18(9)19(15)25/h4-7,22-25H,3H2,1-2H3 C21H16O7 0 Marvin 26.1 7 2026-09-22 +C12373 InChIKey FHUWFKLKKCQTOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12374 SMILE Cc1cc(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H14O5 0 Marvin 26.1 7 2026-09-22 +C12374 InChI InChI=1S/C19H14O5/c1-8-2-12(20)5-10-3-9-4-11-6-13(21)7-14(22)16(11)19(24)17(9)18(23)15(8)10/h2-3,5-7,20-23H,4H2,1H3 C19H14O5 0 Marvin 26.1 7 2026-09-22 +C12374 InChIKey QZJGAJSUXRIADY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12375 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c2c1C C21H14O8 0 Marvin 26.1 7 2026-09-22 +C12375 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(23)15(7)21(28)29-2)3-10-17(19(14)26)20(27)16-11(18(10)25)5-9(22)6-13(16)24/h3-6,22-24,26H,1-2H3 C21H14O8 0 Marvin 26.1 7 2026-09-22 +C12375 InChIKey RQYUIUSZANHVJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12376 SMILE Cc1cc(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C19H12O6 0 Marvin 26.1 7 2026-09-22 +C12376 InChI InChI=1S/C19H12O6/c1-7-2-9(20)3-8-4-11-16(18(24)14(7)8)19(25)15-12(17(11)23)5-10(21)6-13(15)22/h2-6,20-22,24H,1H3 C19H12O6 0 Marvin 26.1 7 2026-09-22 +C12376 InChIKey RZKZJERAFMFNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12377 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)cc(O)cc4cc3C(=O)c2c1 C20H14O6 0 Marvin 26.1 7 2026-09-22 +C12377 InChI InChI=1S/C20H14O6/c1-8-3-10(21)4-9-5-12-17(19(24)15(8)9)20(25)16-13(18(12)23)6-11(26-2)7-14(16)22/h3-7,21-22,24H,1-2H3 C20H14O6 0 Marvin 26.1 7 2026-09-22 +C12377 InChIKey CXOLVKMMHKZPPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12378 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-22 +C12378 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-22 +C12378 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12379 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-22 +C12379 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-22 +C12379 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-22 +C12380 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(OC)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C24H22O11 0 Marvin 26.1 7 2026-09-22 +C12380 InChI InChI=1S/C24H22O11/c1-9-15-10(7-12(32-2)16(9)22(30)34-4)6-11-17(18(15)26)21(29)24(35-5)14(25)8-13(33-3)20(28)23(24,31)19(11)27/h6-8,20,26,28,31H,1-5H3/t20-,23-,24-/m1/s1 C24H22O11 0 Marvin 26.1 7 2026-09-22 +C12380 InChIKey QSPIPUXWSNFXCK-AGILITTLSA-N Marvin 26.1 7 2026-09-22 +C12381 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-22 +C12381 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-22 +C12381 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-22 +C12382 SMILE CC(=O)C1=C([O-])[C@@H](O)[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C20H15O9 -1 Marvin 26.1 7 2026-09-22 +C12382 InChI InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-3,5,10,15,22-26,29H,4H2,1H3/p-1/t10-,15-,20+/m0/s1 C20H15O9 -1 Marvin 26.1 7 2026-09-22 +C12382 InChIKey PVBMPOWPNVAEKO-KAFSRPFYSA-M Marvin 26.1 7 2026-09-22 +C12383 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-22 +C12383 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +C12383 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-22 +C12384 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-22 +C12384 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-22 +C12384 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-22 +C12385 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C33H37O15 -1 Marvin 26.1 7 2026-09-22 +C12385 InChI InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-22 +C12385 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-22 +C12386 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-22 +C12386 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 Marvin 26.1 7 2026-09-22 +C12386 InChIKey HEXWXHDQRMEJNB-QGYAIUEGSA-M Marvin 26.1 7 2026-09-22 +C12387 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C41H51O18 -1 Marvin 26.1 7 2026-09-22 +C12387 InChI InChI=1S/C41H52O18/c1-14-22(43)10-20-8-19-9-21-36(53-7)35(48)28(15(2)42)38(50)41(21,39(51)30(19)34(47)29(20)31(14)44)59-26-12-24(33(46)17(4)55-26)57-25-11-23(32(45)16(3)54-25)58-27-13-40(6,52)37(49)18(5)56-27/h8,10,16-18,21,23-27,32-33,36-37,43-49,52H,9,11-13H2,1-7H3/p-1/t16-,17-,18-,21+,23-,24-,25+,26+,27+,32+,33-,36+,37-,40+,41-/m1/s1 C41H51O18 -1 Marvin 26.1 7 2026-09-22 +C12387 InChIKey CPBYUTXQMSKGLY-JUEXJKKASA-M Marvin 26.1 7 2026-09-22 +C12388 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O[C@H]5C[C@@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@H](O)[C@@H](C)O5)c(C)c(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C53H71O24 -1 Marvin 26.1 7 2026-09-22 +C12388 InChI 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InChI=1S/C21H18O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,9,22-23,27H,6,8H2,1-2H3 C21H18O8 0 Marvin 26.1 7 2026-09-22 +C12418 InChIKey PUVXBJLNMVCYJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12419 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@@]1(C)O C21H18O8 0 Marvin 26.1 7 2026-09-22 +C12419 InChI InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21+/m0/s1 C21H18O8 0 Marvin 26.1 7 2026-09-22 +C12419 InChIKey WCKNDRCJQZCZLO-LBJGKRIESA-N Marvin 26.1 7 2026-09-22 +C12420 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C21H17O7 -1 Marvin 26.1 7 2026-09-22 +C12420 InChI InChI=1S/C21H18O7/c1-2-13(22)9-15(24)18-12(8-16(25)26)7-11-6-10-4-3-5-14(23)17(10)20(27)19(11)21(18)28/h3-5,7,23,28H,2,6,8-9H2,1H3,(H,25,26)/p-1 C21H17O7 -1 Marvin 26.1 7 2026-09-22 +C12420 InChIKey GOOWFUBMXUJYPR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12421 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C21H15O8 -1 Marvin 26.1 7 2026-09-22 +C12421 InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1 C21H15O8 -1 Marvin 26.1 7 2026-09-22 +C12421 InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12422 SMILE CCC(=O)CC(=O)c1c(CC(=O)OC)cc2C(=O)c3cccc(O)c3C(=O)c2c1O C22H18O8 0 Marvin 26.1 7 2026-09-22 +C12422 InChI InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3 C22H18O8 0 Marvin 26.1 7 2026-09-22 +C12422 InChIKey IDEZUESUWKFILV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12423 SMILE CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H18O8 0 Marvin 26.1 7 2026-09-22 +C12423 InChI InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 C22H18O8 0 Marvin 26.1 7 2026-09-22 +C12423 InChIKey MHAXMIHGEZOCTQ-HTAPYJJXSA-N Marvin 26.1 7 2026-09-22 +C12424 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H20O8 0 Marvin 26.1 7 2026-09-22 +C12424 InChI InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 C22H20O8 0 Marvin 26.1 7 2026-09-22 +C12424 InChIKey RACGRCLGVYXIAO-YOKWENHESA-N Marvin 26.1 7 2026-09-22 +C12425 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-22 +C12425 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-22 +C12425 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-22 +C12426 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-22 +C12426 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-22 +C12426 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-22 +C12427 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-22 +C12427 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-22 +C12427 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-22 +C12428 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +C12428 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +C12428 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-22 +C12429 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-22 +C12429 InChI InChI=1S/C27H31NO9/c1-4-27(34)9-13-19(16(10-27)37-17-8-14(28)22(29)11(2)36-17)26(33)21-20(24(13)31)23(30)12-6-5-7-15(35-3)18(12)25(21)32/h5-7,11,14,16-17,22,29,31,33-34H,4,8-10,28H2,1-3H3/p+1/t11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO9 1 Marvin 26.1 7 2026-09-22 +C12429 InChIKey XAMIMZAWZUSOPA-JIGXQNLBSA-O Marvin 26.1 7 2026-09-22 +C12430 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O C27H32NO10 1 Marvin 26.1 7 2026-09-22 +C12430 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-22 +C12430 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-22 +C12431 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +C12431 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +C12431 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-22 +C12432 SMILE C[C@@H]1O[C@H](C[C@H]([NH3+])[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4cccc(O)c4C(=O)c3c(O)c12)C(C)=O C26H28NO10 1 Marvin 26.1 7 2026-09-22 +C12432 InChI InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,13-,15-,16-,21+,26-/m0/s1 C26H28NO10 1 Marvin 26.1 7 2026-09-22 +C12432 InChIKey XREUEWVEMYWFFA-CSKJXFQVSA-O Marvin 26.1 7 2026-09-22 +C12433 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)[C@H](C)O C27H32NO10 1 Marvin 26.1 7 2026-09-22 +C12433 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11-,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-22 +C12433 InChIKey HJEZFVLKJYFNQW-PRFXOSGESA-O Marvin 26.1 7 2026-09-22 +C12434 SMILE CC1=C2C(C[C@@H](CC([O-])=O)O1)=Cc1cccc(O)c1C2=O C16H13O5 -1 Marvin 26.1 7 2026-09-22 +C12434 InChI InChI=1S/C16H14O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-5,11,17H,6-7H2,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O5 -1 Marvin 26.1 7 2026-09-22 +C12434 InChIKey HHXSOTFPYPQSBU-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +C12435 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5 -1 Marvin 26.1 7 2026-09-22 +C12435 InChI InChI=1S/C16H16O5/c1-8-14-10(6-11(21-8)7-13(18)19)5-9-3-2-4-12(17)15(9)16(14)20/h2-4,8,11,17H,5-7H2,1H3,(H,18,19)/p-1/t8-,11+/m1/s1 C16H15O5 -1 Marvin 26.1 7 2026-09-22 +C12435 InChIKey BGCANOPAKSHGIV-KCJUWKMLSA-M Marvin 26.1 7 2026-09-22 +C12436 SMILE C[C@H]1O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2=O C16H13O6 -1 Marvin 26.1 7 2026-09-22 +C12436 InChI InChI=1S/C16H14O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H13O6 -1 Marvin 26.1 7 2026-09-22 +C12436 InChIKey ZCJHPTKRISJQTN-SFYZADRCSA-M Marvin 26.1 7 2026-09-22 +C12437 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-22 +C12437 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-22 +C12437 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-22 +C12439 SMILE Cc1cc(O)c2C3=C(N4[C@@H]([*])C(=O)OC4c2c1)C(=O)c1c(O)cccc1C3=O C20H12NO6R 0 Marvin 26.1 7 2026-09-22 +C12440 SMILE OC[C@@H]1CC[NH+]2CCC[C@@H]12 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C12440 InChI InChI=1S/C8H15NO/c10-6-7-3-5-9-4-1-2-8(7)9/h7-8,10H,1-6H2/p+1/t7-,8-/m0/s1 C8H16NO 1 Marvin 26.1 7 2026-09-22 +C12440 InChIKey LOFDEIYZIAVXHE-YUMQZZPRSA-O Marvin 26.1 7 2026-09-22 +C12441 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H20NO10RS 0 Marvin 26.1 7 2026-09-22 +C12442 SMILE NC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)S[*] C19H22NO10RS 0 Marvin 26.1 7 2026-09-22 +C12443 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12443 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C12443 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-22 +C12444 SMILE C[C@H]1O[C@@H](C[C@](C)(O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C12444 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,14-,17+/m1/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C12444 InChIKey WILFWCJMOXHLEQ-RUJHFGLSSA-K Marvin 26.1 7 2026-09-22 +C12446 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C12446 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14+/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C12446 InChIKey GLUZBIYLBPDBPE-DKYFYASOSA-K Marvin 26.1 7 2026-09-22 +C12447 SMILE C[C@@H]1O[C@@H](CC[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-22 +C12447 InChI InChI=1S/C16H26N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9-14,19-20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,10-,11-,12+,13+,14+/m0/s1 C16H23N2O13P2 -3 Marvin 26.1 7 2026-09-22 +C12447 InChIKey ANSAJFYVUGUZQP-QEHJDLSMSA-K Marvin 26.1 7 2026-09-22 +C12448 SMILE COC(=O)[C@@H]1C2CCC(C[C@@H]1O)[NH+]2C C10H18NO3 1 Marvin 26.1 7 2026-09-22 +C12448 InChI InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6?,7?,8-,9+/m0/s1 C10H18NO3 1 Marvin 26.1 7 2026-09-22 +C12448 InChIKey QIQNNBXHAYSQRY-ABIFROTESA-O Marvin 26.1 7 2026-09-22 +C12449 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C([O-])=O C9H15NO3 0 Marvin 26.1 7 2026-09-22 +C12449 InChI InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1 C9H15NO3 0 Marvin 26.1 7 2026-09-22 +C12449 InChIKey PHMBVCPLDPDESM-GHNGIAPOSA-N Marvin 26.1 7 2026-09-22 +C12450 SMILE C[NH+]1C2CCC1[C@@H]([C@@H](O)C2)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +C12450 InChI InChI=1S/C30H49N8O18P3S/c1-30(2,24(42)27(43)33-7-6-19(40)32-8-9-60-29(44)20-16-5-4-15(37(16)3)10-17(20)39)12-53-59(50,51)56-58(48,49)52-11-18-23(55-57(45,46)47)22(41)28(54-18)38-14-36-21-25(31)34-13-35-26(21)38/h13-18,20,22-24,28,39,41-42H,4-12H2,1-3H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t15?,16?,17-,18+,20-,22+,23+,24-,28+/m0/s1 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +C12450 InChIKey LWFFRRDSDGEAQK-ZSCOKQQMSA-J Marvin 26.1 7 2026-09-22 +C12451 SMILE CC(O)(CC([O-])=O)Cc1ccc2C(=O)c3c(O)cccc3C(=O)c2c1O C19H15O7 -1 Marvin 26.1 7 2026-09-22 +C12451 InChI InChI=1S/C19H16O7/c1-19(26,8-13(21)22)7-9-5-6-11-15(16(9)23)18(25)10-3-2-4-12(20)14(10)17(11)24/h2-6,20,23,26H,7-8H2,1H3,(H,21,22)/p-1/t19-/m1/s1 C19H15O7 -1 Marvin 26.1 7 2026-09-22 +C12451 InChIKey MVEDBMGRQONWSQ-LJQANCHMSA-M Marvin 26.1 7 2026-09-22 +C12452 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-22 +C12452 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-22 +C12452 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12453 SMILE C[NH+]1C2CCC1CC(C2)OC(C)=O C10H18NO2 1 Marvin 26.1 7 2026-09-22 +C12453 InChI InChI=1S/C10H17NO2/c1-7(12)13-10-5-8-3-4-9(6-10)11(8)2/h8-10H,3-6H2,1-2H3/p+1 C10H18NO2 1 Marvin 26.1 7 2026-09-22 +C12453 InChIKey MDIDMOWWLBGYPG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12454 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-22 +C12454 InChI InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2/p+1 C15H18N3 1 Marvin 26.1 7 2026-09-22 +C12454 InChIKey COWQBMIVVHLMNO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12455 SMILE [NH3+]CCCCC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +C12455 InChI InChI=1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +C12455 InChIKey SZBGXBOFCGNPEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12456 SMILE CC(C)=CCc1cc(CC(=O)C([O-])=O)ccc1O C14H15O4 -1 Marvin 26.1 7 2026-09-22 +C12456 InChI InChI=1S/C14H16O4/c1-9(2)3-5-11-7-10(4-6-12(11)15)8-13(16)14(17)18/h3-4,6-7,15H,5,8H2,1-2H3,(H,17,18)/p-1 C14H15O4 -1 Marvin 26.1 7 2026-09-22 +C12456 InChIKey VRMYGSOHQOAIFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12457 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-22 +C12457 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-22 +C12457 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12458 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-22 +C12458 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-22 +C12458 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12459 SMILE CC(C)=CCc1cc(C=O)ccc1O C12H14O2 0 Marvin 26.1 7 2026-09-22 +C12459 InChI InChI=1S/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3 C12H14O2 0 Marvin 26.1 7 2026-09-22 +C12459 InChIKey XHFURSFUHFDPTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12460 SMILE CC(C)=CCc1cc(ccc1O)C(O)[C@H]([NH3+])C(=O)S[*] C14H19NO3RS 1 Marvin 26.1 7 2026-09-22 +C12461 SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)S[*] C9H11NO2RS 1 Marvin 26.1 7 2026-09-22 +C12462 SMILE [NH3+][C@@H](C(O)c1ccc(O)cc1)C(=O)S[*] C9H11NO3RS 1 Marvin 26.1 7 2026-09-22 +C12463 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1 C9H8NO3RS 0 Marvin 26.1 7 2026-09-22 +C12464 SMILE Cc1cc(ccc1O)C(=O)[C@H](N)C(=O)S[*] C10H10NO3RS 0 Marvin 26.1 7 2026-09-22 +C12465 SMILE Cc1c(O)ccc(C(=O)[C@H](N)C(=O)S[*])c1O C10H10NO4RS 0 Marvin 26.1 7 2026-09-22 +C12466 SMILE Cc1c(O)ccc2C([O-])=C(N)C(=O)Oc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C12466 InChI InChI=1S/C10H9NO4/c1-4-6(12)3-2-5-8(13)7(11)10(14)15-9(4)5/h2-3,12-13H,11H2,1H3/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +C12466 InChIKey RYDWGVPXXFYEQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12467 SMILE N[C@H](C(=O)S[*])C(=O)c1ccc(O)cc1O C9H8NO4RS 0 Marvin 26.1 7 2026-09-22 +C12468 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C12468 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +C12468 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12469 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +C12469 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +C12469 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12470 SMILE [*]SC(=O)[C@@H]1CCC[NH2+]1 C5H9NORS 1 Marvin 26.1 7 2026-09-22 +C12471 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +C12471 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +C12471 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12472 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-22 +C12472 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-22 +C12472 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-22 +C12473 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-22 +C12473 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-22 +C12473 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-22 +C12474 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +C12474 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +C12474 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12475 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +C12475 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +C12475 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-22 +C12476 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +C12476 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +C12476 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-22 +C12477 SMILE Cc1c(c[nH]c1C([O-])=O)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-22 +C12477 InChI InChI=1S/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2 C7H5NO4 -2 Marvin 26.1 7 2026-09-22 +C12477 InChIKey DVIKMLHVAWYDMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12478 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C([O-])=O C17H12N2O7 -2 Marvin 26.1 7 2026-09-22 +C12478 InChI InChI=1S/C17H14N2O7/c1-6-9(16(23)24)5-18-11(6)15(22)19-12-13(21)8-3-4-10(20)7(2)14(8)26-17(12)25/h3-5,18,20-21H,1-2H3,(H,19,22)(H,23,24)/p-2 C17H12N2O7 -2 Marvin 26.1 7 2026-09-22 +C12478 InChIKey DBCRBUVJYHSJEQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12479 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O)C(O)=NC1=C([O-])c2ccc(O)c(C)c2OC1=O C27H19N3O10 -2 Marvin 26.1 7 2026-09-22 +C12479 InChI InChI=1S/C27H21N3O10/c1-9-14(24(35)29-18-20(33)12-4-6-15(31)10(2)22(12)39-26(18)37)8-28-17(9)25(36)30-19-21(34)13-5-7-16(32)11(3)23(13)40-27(19)38/h4-8,28,31-34H,1-3H3,(H,29,35)(H,30,36)/p-2 C27H19N3O10 -2 Marvin 26.1 7 2026-09-22 +C12479 InChIKey KUACUXAJPDYURP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12480 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](O)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C43H47N3O18 -2 Marvin 26.1 7 2026-09-22 +C12480 InChI InChI=1S/C43H49N3O18/c1-15-20(36(53)45-24-26(47)18-10-12-21(16(2)32(18)61-38(24)55)59-40-30(51)28(49)34(57-8)42(4,5)63-40)14-44-23(15)37(54)46-25-27(48)19-11-13-22(17(3)33(19)62-39(25)56)60-41-31(52)29(50)35(58-9)43(6,7)64-41/h10-14,28-31,34-35,40-41,44,47-52H,1-9H3,(H,45,53)(H,46,54)/p-2/t28-,29-,30+,31+,34+,35+,40+,41+/m0/s1 C43H47N3O18 -2 Marvin 26.1 7 2026-09-22 +C12480 InChIKey MDWKFXALIRELND-UYUGCTTCSA-L Marvin 26.1 7 2026-09-22 +C12481 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C12481 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C12481 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-22 +C12482 SMILE [*]SC(=O)C1=CCCN1 C5H6NORS 0 Marvin 26.1 7 2026-09-22 +C12483 SMILE [*]SC(=O)c1ccc[nH]1 C5H4NORS 0 Marvin 26.1 7 2026-09-22 +C12484 SMILE Cc1ccc([nH]1)C(=O)S[*] C6H6NORS 0 Marvin 26.1 7 2026-09-22 +C12486 SMILE OB(O)O H3BO3 0 Marvin 26.1 7 2026-09-22 +C12486 InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H H3BO3 0 Marvin 26.1 7 2026-09-22 +C12486 InChIKey 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CC(C)[C@H]1CC[C@@H](CC1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=O C19H25NO3 -2 Marvin 26.1 7 2026-09-22 +C12508 InChI InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/p-2/t15-,16-,17-/m1/s1 C19H25NO3 -2 Marvin 26.1 7 2026-09-22 +C12508 InChIKey OELFLUMRDSZNSF-BRWVUGGUSA-L Marvin 26.1 7 2026-09-22 +C12512 SMILE COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]22CCC(=O)O2)[C@H]13 C24H30O6 0 Marvin 26.1 7 2026-09-22 +C12512 InChI InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-22 +C12512 InChIKey JUKPWJGBANNWMW-VWBFHTRKSA-N Marvin 26.1 7 2026-09-22 +C12518 SMILE O=CCCCC=O C5H8O2 0 Marvin 26.1 7 2026-09-22 +C12518 InChI InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 C5H8O2 0 Marvin 26.1 7 2026-09-22 +C12518 InChIKey SXRSQZLOMIGNAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12525 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-22 +C12525 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +C12525 InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N Marvin 26.1 7 2026-09-22 +C12531 SMILE CCOC(=O)c1ccc(nc1)C#Cc1ccc2SCCC(C)(C)c2c1 C21H21NO2S 0 Marvin 26.1 7 2026-09-22 +C12531 InChI InChI=1S/C21H21NO2S/c1-4-24-20(23)16-7-9-17(22-14-16)8-5-15-6-10-19-18(13-15)21(2,3)11-12-25-19/h6-7,9-10,13-14H,4,11-12H2,1-3H3 C21H21NO2S 0 Marvin 26.1 7 2026-09-22 +C12531 InChIKey OGQICQVSFDPSEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12535 SMILE [NH3+]C[C@H]1CC[C@@H](CC1)C([O-])=O C8H15NO2 0 Marvin 26.1 7 2026-09-22 +C12535 InChI InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)/t6-,7- C8H15NO2 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +C12540 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-22 +C12540 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12552 SMILE CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 C28H41N3O3 0 Marvin 26.1 7 2026-09-22 +C12552 InChI InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 C28H41N3O3 0 Marvin 26.1 7 2026-09-22 +C12552 InChIKey FTLDJPRFCGDUFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12554 SMILE [K+].CC([O-])=O C2H3KO2 0 Marvin 26.1 7 2026-09-22 +C12554 InChI InChI=1S/C2H4O2.K/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1 C2H3KO2 0 Marvin 26.1 7 2026-09-22 +C12554 InChIKey SCVFZCLFOSHCOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12557 SMILE O.[Cl-].[Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-22 +C12557 InChI InChI=1S/C19H24N6O5S2.2ClH.H2O/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11;;;/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29);2*1H;1H2/p-2/b23-12-;;;/t13-,17-;;;/m1.../s1 C19H26Cl2N6O6S2 -2 Marvin 26.1 7 2026-09-22 +C12557 InChIKey LRAJHPGSGBRUJN-OMIVUECESA-L Marvin 26.1 7 2026-09-22 +C12560 SMILE CS([O-])(=O)=O.CC(C)(C)N=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=N)NC(=O)c1ccc2ccccc2n1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-22 +C12560 InChI InChI=1S/C38H50N6O5.CH4O3S/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29;1-5(2,3)4/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49);1H3,(H,2,3,4)/p-3/t26-,27+,30-,31-,32-,33+;/m0./s1 C39H51N6O8S -3 Marvin 26.1 7 2026-09-22 +C12560 InChIKey IRHXGOXEBNJUSN-YOXDLBRISA-K Marvin 26.1 7 2026-09-22 +C12564 SMILE [O-]C1=[NH+]c2cc(OCCCC[NH+]3CCN(CC3)c3cccc(Cl)c3Cl)ccc2CC1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-22 +C12564 InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)/p+1 C23H28Cl2N3O2 1 Marvin 26.1 7 2026-09-22 +C12564 InChIKey CEUORZQYGODEFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12567 SMILE O.[Mg++] H2MgO 2 Marvin 26.1 7 2026-09-22 +C12567 InChI InChI=1S/Mg.H2O/h;1H2/q+2; H2MgO 2 Marvin 26.1 7 2026-09-22 +C12567 InChIKey SIERWFVYDSKSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12568 SMILE O.[K+] H2KO 1 Marvin 26.1 7 2026-09-22 +C12568 InChI InChI=1S/K.H2O/h;1H2/q+1; H2KO 1 Marvin 26.1 7 2026-09-22 +C12568 InChIKey KWYUFKZDYYNOTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12569 SMILE O.[Na+] H2NaO 1 Marvin 26.1 7 2026-09-22 +C12569 InChI InChI=1S/Na.H2O/h;1H2/q+1; H2NaO 1 Marvin 26.1 7 2026-09-22 +C12569 InChIKey HEMHJVSKTPXQMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12570 SMILE O.[Zn++] H2OZn 2 Marvin 26.1 7 2026-09-22 +C12570 InChI InChI=1S/H2O.Zn/h1H2;/q;+2 H2OZn 2 Marvin 26.1 7 2026-09-22 +C12570 InChIKey ZQCBNXKMJXYCKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12574 SMILE [O-]C(=O)\C=C/C([O-])=O.C[NH+](C)CCC(c1ccccc1)c1ccccn1 C20H23N2O4 -1 Marvin 26.1 7 2026-09-22 +C12574 InChI InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C20H23N2O4 -1 Marvin 26.1 7 2026-09-22 +C12574 InChIKey SSOXZAQUVINQSA-BTJKTKAUSA-M Marvin 26.1 7 2026-09-22 +C12580 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C([O-])=C(C[C@]35C)C#N)[C@@H]1CC[C@@H]2O C20H26NO3 -1 Marvin 26.1 7 2026-09-22 +C12580 InChI InChI=1S/C20H27NO3/c1-18-7-6-14-12(13(18)3-4-15(18)22)5-8-20-17(24-20)16(23)11(10-21)9-19(14,20)2/h12-15,17,22-23H,3-9H2,1-2H3/p-1/t12-,13-,14-,15-,17+,18-,19+,20+/m0/s1 C20H26NO3 -1 Marvin 26.1 7 2026-09-22 +C12580 InChIKey KVJXBPDAXMEYOA-CXANFOAXSA-M Marvin 26.1 7 2026-09-22 +C12590 SMILE CCC(C([O-])=NC([O-])=N)c1ccccc1 C11H12N2O2 -2 Marvin 26.1 7 2026-09-22 +C12590 InChI InChI=1S/C11H14N2O2/c1-2-9(10(14)13-11(12)15)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/p-2 C11H12N2O2 -2 Marvin 26.1 7 2026-09-22 +C12590 InChIKey AJOQSQHYDOFIOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12599 SMILE OC[C@@H]1O[C@@H](CS1)N1C=C(F)C(=N)N=C1[O-] C8H9FN3O3S -1 Marvin 26.1 7 2026-09-22 +C12599 InChI InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/p-1/t5-,6+/m0/s1 C8H9FN3O3S -1 Marvin 26.1 7 2026-09-22 +C12599 InChIKey XQSPYNMVSIKCOC-NTSWFWBYSA-M Marvin 26.1 7 2026-09-22 +C12600 SMILE Oc1ccc(cc1)C1(OS(=O)(=O)c2ccccc12)c1ccc(O)cc1 C19H14O5S 0 Marvin 26.1 7 2026-09-22 +C12600 InChI InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H C19H14O5S 0 Marvin 26.1 7 2026-09-22 +C12600 InChIKey BELBBZDIHDAJOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12603 SMILE [Na+].OC([O-])=O CHNaO3 0 Marvin 26.1 7 2026-09-22 +C12603 InChI InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 CHNaO3 0 Marvin 26.1 7 2026-09-22 +C12603 InChIKey UIIMBOGNXHQVGW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12609 SMILE [Na+].CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2NaO11 -1 Marvin 26.1 7 2026-09-22 +C12609 InChI InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-2/t23-,25+,26-,29-;/m1./s1 C31H34N2NaO11 -1 Marvin 26.1 7 2026-09-22 +C12609 InChIKey WWPRGAYLRGSOSU-RNROJPEYSA-L Marvin 26.1 7 2026-09-22 +C12616 SMILE COC1=NC=CNC1=NS(=O)(=O)c1ccc(N)cc1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-22 +C12616 InChI InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-22 +C12616 InChIKey KXRZBTAEDBELFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12621 SMILE Oc1cccc(\C=C\C([O-])=O)c1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C12621 InChI InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/p-1/b5-4+ C9H7O3 -1 Marvin 26.1 7 2026-09-22 +C12621 InChIKey KKSDGJDHHZEWEP-SNAWJCMRSA-M Marvin 26.1 7 2026-09-22 +C12622 SMILE O[C@H]1C=CC=C(\C=C\C([O-])=O)[C@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +C12622 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +C12622 InChIKey AEUBLTTWYCDTGM-HXOXMVQHSA-M Marvin 26.1 7 2026-09-22 +C12623 SMILE Oc1cccc(\C=C\C([O-])=O)c1O C9H7O4 -1 Marvin 26.1 7 2026-09-22 +C12623 InChI InChI=1S/C9H8O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,10,13H,(H,11,12)/p-1/b5-4+ C9H7O4 -1 Marvin 26.1 7 2026-09-22 +C12623 InChIKey SIUKXCMDYPYCLH-SNAWJCMRSA-M Marvin 26.1 7 2026-09-22 +C12624 SMILE O\C(=C\C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-22 +C12624 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1-,5-4+,7-3+ C9H6O6 -2 Marvin 26.1 7 2026-09-22 +C12624 InChIKey WCJYZUFKKTYNLB-PFCALIJCSA-L Marvin 26.1 7 2026-09-22 +C12625 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)cc([O-])c2C1=O C25H22O13 -2 Marvin 26.1 7 2026-09-22 +C12625 InChI InChI=1S/C25H24O13/c1-34-12-4-2-11(3-5-12)14-9-35-16-7-13(6-15(26)20(16)21(14)30)37-25-24(33)23(32)22(31)17(38-25)10-36-19(29)8-18(27)28/h2-7,9,17,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-2/t17-,22-,23+,24-,25-/m1/s1 C25H22O13 -2 Marvin 26.1 7 2026-09-22 +C12625 InChIKey VRCBYTZZZFFKEN-RBZNUJCTSA-L Marvin 26.1 7 2026-09-22 +C12626 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-22 +C12626 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-22 +C12626 InChIKey JPUKWEQWGBDDQB-DTGCRPNFSA-M Marvin 26.1 7 2026-09-22 +C12627 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H29O14 -1 Marvin 26.1 7 2026-09-22 +C12627 InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O14 -1 Marvin 26.1 7 2026-09-22 +C12627 InChIKey RPMNUQRUHXIGHK-PYXJVEIZSA-M Marvin 26.1 7 2026-09-22 +C12628 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-22 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2026-09-22 +C12675 SMILE NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1Cl C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C12675 InChI InChI=1S/C14H14ClN3O4S2/c15-10-7-11-13(8-12(10)23(16,19)20)24(21,22)18-14(17-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,17-18H,6H2,(H2,16,19,20) C14H14ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C12675 InChIKey BWSSMIJUDVUASQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12677 SMILE CC(O)C([O-])=O.CCOc1ccc2Nc3cc(N)ccc3C(=[NH2+])c2c1 C18H21N3O4 0 Marvin 26.1 7 2026-09-22 +C12677 InChI InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6) C18H21N3O4 0 Marvin 26.1 7 2026-09-22 +C12677 InChIKey IYLLULUTZPKQBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12679 SMILE [Cl-].COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18ClNO4 0 Marvin 26.1 7 2026-09-22 +C12679 InChI InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1 C20H18ClNO4 0 Marvin 26.1 7 2026-09-22 +C12679 InChIKey VKJGBAJNNALVAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12685 SMILE NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C2CC3CC2C=C3)cc1Cl C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C12685 InChI InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) C14H16ClN3O4S2 0 Marvin 26.1 7 2026-09-22 +C12685 InChIKey BOCUKUHCLICSIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12691 SMILE [Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CC#N)C2=O)C([O-])=O C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-22 +C12691 InChI InChI=1S/C13H13N3O6S.Na/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21;/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21);/q;+1/p-2/t9-,12-;/m1./s1 C13H11N3NaO6S -1 Marvin 26.1 7 2026-09-22 +C12691 InChIKey GXCRUTWHNMMJEK-WYUVZMMLSA-L Marvin 26.1 7 2026-09-22 +C12695 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)COC(C)=O C27H34F2O7 0 Marvin 26.1 7 2026-09-22 +C12695 InChI InChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1 C27H34F2O7 0 Marvin 26.1 7 2026-09-22 +C12695 InChIKey WYQPLTPSGFELIB-JTQPXKBDSA-N Marvin 26.1 7 2026-09-22 +C12712 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccc4CCCc4c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-22 +C12712 InChI InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-2/t18?,19-,20+,23-;/m1./s1 C26H24N2NaO6S -1 Marvin 26.1 7 2026-09-22 +C12712 InChIKey QFWPXOXWAUAYAB-XZVIDJSISA-L Marvin 26.1 7 2026-09-22 +C12717 SMILE [Cl-].COc1ccc2C(=O)C(C)=C(Oc2c1C[NH+](C)C)c1ccccc1 C20H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C12717 InChI InChI=1S/C20H21NO3.ClH/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14;/h5-11H,12H2,1-4H3;1H C20H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C12717 InChIKey RCISIXJGNBXXPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12724 SMILE CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(C)=O)C#C)[C@@H]3CCC2=C1 C24H32O4 0 Marvin 26.1 7 2026-09-22 +C12724 InChI InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1 C24H32O4 0 Marvin 26.1 7 2026-09-22 +C12724 InChIKey ONKUMRGIYFNPJW-KIEAKMPYSA-N Marvin 26.1 7 2026-09-22 +C12729 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C23H29ClO4 0 Marvin 26.1 7 2026-09-22 +C12729 InChI InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 C23H29ClO4 0 Marvin 26.1 7 2026-09-22 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CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O C41H68NO15 1 Marvin 26.1 7 2026-09-22 +C12753 InChI InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/p+1/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1 C41H68NO15 1 Marvin 26.1 7 2026-09-22 +C12753 InChIKey LQCLVBQBTUVCEQ-QTFUVMRISA-O Marvin 26.1 7 2026-09-22 +C12755 SMILE C(C1C[NH+]2CCC1CC2)N1c2ccccc2Sc2ccccc12 C20H23N2S 1 Marvin 26.1 7 2026-09-22 +C12755 InChI InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2/p+1 C20H23N2S 1 Marvin 26.1 7 2026-09-22 +C12755 InChIKey HOKDBMAJZXIPGC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12766 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C3([NH3+])CCCCC3)C(=O)N2[C@H]1C([O-])=O C15H22N3O4S -1 Marvin 26.1 7 2026-09-22 +C12766 InChI InChI=1S/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/p-1/t8-,9+,11-/m1/s1 C15H22N3O4S -1 Marvin 26.1 7 2026-09-22 +C12766 InChIKey HGBLNBBNRORJKI-WCABBAIRSA-M Marvin 26.1 7 2026-09-22 +C12767 SMILE S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1 C17H18N2S2 0 Marvin 26.1 7 2026-09-22 +C12767 InChI InChI=1S/C17H18N2S2/c20-17-19(12-16-9-5-2-6-10-16)13-18(14-21-17)11-15-7-3-1-4-8-15/h1-10H,11-14H2 C17H18N2S2 0 Marvin 26.1 7 2026-09-22 +C12767 InChIKey QFVAWNPSRQWSDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12768 SMILE [Br-].COC1CC(C[N+](C)(C)C1)=C(c1cccs1)c1cccs1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-22 +C12768 InChI InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1 C17H22BrNOS2 0 Marvin 26.1 7 2026-09-22 +C12768 InChIKey QTSXMEPZSHLZFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12786 SMILE [NH3+]C(CO)(CO)CO.CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C24H45NO8 0 Marvin 26.1 7 2026-09-22 +C12786 InChI InChI=1S/C20H34O5.C4H11NO3/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25;5-4(1-6,2-7)3-8/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25);6-8H,1-3,5H2/b7-4-,13-12+;/t15-,16+,17+,18-,19+;/m0./s1 C24H45NO8 0 Marvin 26.1 7 2026-09-22 +C12786 InChIKey IYGXEHDCSOYNKY-RZHHZEQLSA-N Marvin 26.1 7 2026-09-22 +C12796 SMILE CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1[NH+](C)C C43H76NO16 1 Marvin 26.1 7 2026-09-22 +C12796 InChI InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3/p+1/t22-,23-,24+,25+,26-,27+,28+,29-,32+,34+,35-,36-,37+,38-,40+,41-,42-,43-/m1/s1 C43H76NO16 1 Marvin 26.1 7 2026-09-22 +C12796 InChIKey NSYZCCDSJNWWJL-YXOIYICCSA-O Marvin 26.1 7 2026-09-22 +C12798 SMILE [Cl-].CC(C)(C)[NH2+]CC(O)c1ccccc1Cl C12H19Cl2NO 0 Marvin 26.1 7 2026-09-22 +C12798 InChI InChI=1S/C12H18ClNO.ClH/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13;/h4-7,11,14-15H,8H2,1-3H3;1H C12H19Cl2NO 0 Marvin 26.1 7 2026-09-22 +C12798 InChIKey RSLNRVYIRDVHLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12811 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)CC=C C21H32O 0 Marvin 26.1 7 2026-09-22 +C12811 InChI InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1 C21H32O 0 Marvin 26.1 7 2026-09-22 +C12811 InChIKey ATXHVCQZZJYMCF-XUDSTZEESA-N Marvin 26.1 7 2026-09-22 +C12814 SMILE [Br-].CC[N+]1(CC)CCC(C1C)=C(c1ccccc1)c1ccccc1 C22H28BrN 0 Marvin 26.1 7 2026-09-22 +C12814 InChI InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1 C22H28BrN 0 Marvin 26.1 7 2026-09-22 +C12814 InChIKey UCGJZJXOPSNTGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12816 SMILE C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CCC3=C2)C2=COC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1O C30H42O8 0 Marvin 26.1 7 2026-09-22 +C12816 InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1 C30H42O8 0 Marvin 26.1 7 2026-09-22 +C12816 InChIKey MYEJFUXQJGHEQK-ALRJYLEOSA-N Marvin 26.1 7 2026-09-22 +C12819 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +C12819 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +C12819 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-22 +C12829 SMILE CC(C)C(Br)C([O-])=NC([O-])=N C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-22 +C12829 InChI InChI=1S/C6H11BrN2O2/c1-3(2)4(7)5(10)9-6(8)11/h3-4H,1-2H3,(H3,8,9,10,11)/p-2 C6H9BrN2O2 -2 Marvin 26.1 7 2026-09-22 +C12829 InChIKey CMCCHHWTTBEZNM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12831 SMILE Oc1c(O)c(Cl)c(Cl)cc1Cl C6H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12831 InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,10-11H C6H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12831 InChIKey LZHZRJKVYOHNTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12832 SMILE O[C@H]1[C@@H](O)C(Cl)=C(Cl)C=C1Cl C6H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12832 InChI InChI=1S/C6H5Cl3O2/c7-2-1-3(8)5(10)6(11)4(2)9/h1,5-6,10-11H/t5-,6+/m1/s1 C6H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C12832 InChIKey REPDFJGEZLAWCC-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +C12833 SMILE [O-]C(=O)C(\Cl)=C/C(/Cl)=C(/Cl)C([O-])=O C6HCl3O4 -2 Marvin 26.1 7 2026-09-22 +C12833 InChI InChI=1S/C6H3Cl3O4/c7-2(4(9)6(12)13)1-3(8)5(10)11/h1H,(H,10,11)(H,12,13)/p-2/b3-1+,4-2- C6HCl3O4 -2 Marvin 26.1 7 2026-09-22 +C12833 InChIKey AHDWVTPNJCBFTN-TZFCGSKZSA-L Marvin 26.1 7 2026-09-22 +C12834 SMILE [O-]C(=O)C(\Cl)=C1/OC(=O)C(Cl)=C1 C6HCl2O4 -1 Marvin 26.1 7 2026-09-22 +C12834 InChI InChI=1S/C6H2Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1H,(H,9,10)/p-1/b4-3+ C6HCl2O4 -1 Marvin 26.1 7 2026-09-22 +C12834 InChIKey XJQKWSUIZRECMR-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +C12835 SMILE [O-]C(=O)C(Cl)C(=O)\C=C(\Cl)C([O-])=O C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-22 +C12835 InChI InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/p-2/b2-1+ C6H2Cl2O5 -2 Marvin 26.1 7 2026-09-22 +C12835 InChIKey PLPVRWUZGSFJJB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C12836 SMILE [O-]C(=O)CCC(=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C12836 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C12836 InChIKey YJYHEBUTQYISNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12837 SMILE O[C@@H]1C=CC=C(Cl)[C@@H]1O C6H7ClO2 0 Marvin 26.1 7 2026-09-22 +C12837 InChI InChI=1S/C6H7ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,5-6,8-9H/t5-,6+/m1/s1 C6H7ClO2 0 Marvin 26.1 7 2026-09-22 +C12837 InChIKey CEKJBAXHIQWXBY-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +C12838 SMILE [O-]C(=O)\C=C1/OC(=O)C=C1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +C12838 InChI InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1/b4-3- C6H3O4 -1 Marvin 26.1 7 2026-09-22 +C12838 InChIKey AYFXPGXAZMFWNH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +C12839 SMILE O.OP([O-])([O-])=O.C1C[NH2+]CCN1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-22 +C12839 InChI InChI=1S/C4H10N2.H3O4P.H2O/c1-2-6-4-3-5-1;1-5(2,3)4;/h5-6H,1-4H2;(H3,1,2,3,4);1H2/p-1 C4H14N2O5P -1 Marvin 26.1 7 2026-09-22 +C12839 InChIKey PMGABIJVFLPSLS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12842 SMILE CN=C([O-])OCc1cccc(COC([O-])=NC)n1 C11H13N3O4 -2 Marvin 26.1 7 2026-09-22 +C12842 InChI InChI=1S/C11H15N3O4/c1-12-10(15)17-6-8-4-3-5-9(14-8)7-18-11(16)13-2/h3-5H,6-7H2,1-2H3,(H,12,15)(H,13,16)/p-2 C11H13N3O4 -2 Marvin 26.1 7 2026-09-22 +C12842 InChIKey YEKQSSHBERGOJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12849 SMILE Oc1ccc(cc1)S([O-])(=O)=O C6H5O4S -1 Marvin 26.1 7 2026-09-22 +C12849 InChI InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-22 +C12849 InChIKey FEPBITJSIHRMRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12853 SMILE CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-22 +C12853 InChI InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/p-1/t9-,10-/m1/s1 C12H14Cl2NO5S -1 Marvin 26.1 7 2026-09-22 +C12853 InChIKey OTVAEFIXJLOWRX-NXEZZACHSA-M Marvin 26.1 7 2026-09-22 +C12859 SMILE CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C23H32O3 0 Marvin 26.1 7 2026-09-22 +C12859 InChI InChI=1S/C23H32O3/c1-3-4-5-22(25)26-21-11-10-20-19-8-6-15-14-16(24)7-9-17(15)18(19)12-13-23(20,21)2/h7,9,14,18-21,24H,3-6,8,10-13H2,1-2H3/t18-,19-,20+,21+,23+/m1/s1 C23H32O3 0 Marvin 26.1 7 2026-09-22 +C12859 InChIKey RSEPBGGWRJCQGY-RBRWEJTLSA-N Marvin 26.1 7 2026-09-22 +C12862 SMILE [NH4+].[NH4+].[Pt++].OCC([O-])=O C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-22 +C12862 InChI InChI=1S/C2H4O3.2H3N.Pt/c3-1-2(4)5;;;/h3H,1H2,(H,4,5);2*1H3;/q;;;+2/p+1 C2H11N2O3Pt 3 Marvin 26.1 7 2026-09-22 +C12862 InChIKey NOSYGQGJJZNNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12864 SMILE CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(cc3)C([O-])=O)ccc12 C22H24NO3 -1 Marvin 26.1 7 2026-09-22 +C12864 InChI InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26)/p-1 C22H24NO3 -1 Marvin 26.1 7 2026-09-22 +C12864 InChIKey MUTNCGKQJGXKEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12865 SMILE O=C(OCc1ccccc1)c1cccnc1 C13H11NO2 0 Marvin 26.1 7 2026-09-22 +C12865 InChI InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 C13H11NO2 0 Marvin 26.1 7 2026-09-22 +C12865 InChIKey KVYGGMBOZFWZBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12869 SMILE CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1 C16H26NO4S 1 Marvin 26.1 7 2026-09-22 +C12869 InChI InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1 C16H26NO4S 1 Marvin 26.1 7 2026-09-22 +C12869 InChIKey DYZJXZOQQRXDLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C12871 SMILE CC(C)[C@H](N1CCC[NH+]=C1O)C([O-])=N[C@H](C[C@H](O)[C@H](Cc1ccccc1)N=C([O-])COc1c(C)cccc1C)Cc1ccccc1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-22 +C12871 InChI InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/p-1/t30-,31-,32-,34-/m0/s1 C37H47N4O5 -1 Marvin 26.1 7 2026-09-22 +C12871 InChIKey KJHKTHWMRKYKJE-SUGCFTRWSA-M Marvin 26.1 7 2026-09-22 +C12876 SMILE CC(S)C([O-])=NCC([O-])=O C5H7NO3S -2 Marvin 26.1 7 2026-09-22 +C12876 InChI InChI=1S/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/p-2 C5H7NO3S -2 Marvin 26.1 7 2026-09-22 +C12876 InChIKey YTGJWQPHMWSCST-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12886 SMILE [Cl-].CC[NH+](CC)CCOc1ccccc1C(=O)CCc1ccccc1 C21H28ClNO2 0 Marvin 26.1 7 2026-09-22 +C12886 InChI InChI=1S/C21H27NO2.ClH/c1-3-22(4-2)16-17-24-21-13-9-8-12-19(21)20(23)15-14-18-10-6-5-7-11-18;/h5-13H,3-4,14-17H2,1-2H3;1H C21H28ClNO2 0 Marvin 26.1 7 2026-09-22 +C12886 InChIKey BYWIEEUABBZFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12888 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H33O8 -1 Marvin 26.1 7 2026-09-22 +C12888 InChI InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m0/s1 C25H33O8 -1 Marvin 26.1 7 2026-09-22 +C12888 InChIKey VWQWXZAWFPZJDA-CGVGKPPMSA-M Marvin 26.1 7 2026-09-22 +C12889 SMILE CCCCCCCCCC([O-])=NO C10H20NO2 -1 Marvin 26.1 7 2026-09-22 +C12889 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9-10(12)11-13/h13H,2-9H2,1H3,(H,11,12)/p-1 C10H20NO2 -1 Marvin 26.1 7 2026-09-22 +C12889 InChIKey QZXOLBPUAUOQFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12891 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C45H78N2O15 2 Marvin 26.1 7 2026-09-22 +C12891 InChI InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)41(62-44-39(51)38(47(10)11)40(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)42(54-12)34(59-30(6)49)23-35(50)55-26(2)16-14-13-15-17-33(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,51-53H,16,18-20,22-24H2,1-12H3/p+2/b14-13+,17-15+/t25-,26-,27-,28-,29+,31+,32+,33+,34-,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1 C45H78N2O15 2 Marvin 26.1 7 2026-09-22 +C12891 InChIKey ZPCCSZFPOXBNDL-ZSTSFXQOSA-P Marvin 26.1 7 2026-09-22 +C12893 SMILE [Mg++].OC([O-])=O CHMgO3 1 Marvin 26.1 7 2026-09-22 +C12893 InChI InChI=1S/CH2O3.Mg/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-1 CHMgO3 1 Marvin 26.1 7 2026-09-22 +C12893 InChIKey ZLNQQNXFFQJAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12896 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3ccccc23)CC1)[NH+]1CCCCC1 C32H41N4O5 -1 Marvin 26.1 7 2026-09-22 +C12896 InChI InChI=1S/C28H38N4O.C4H4O4/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;5-3(6)1-2-4(7)8/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C32H41N4O5 -1 Marvin 26.1 7 2026-09-22 +C12896 InChIKey LQMNVYGQJJRMRR-BTJKTKAUSA-M Marvin 26.1 7 2026-09-22 +C12905 SMILE CCCC[C@@H](O)\C=C(/C)\C=C\C=C\C(=O)N1CCCC1=O C17H25NO3 0 Marvin 26.1 7 2026-09-22 +C12905 InChI InChI=1S/C17H25NO3/c1-3-4-9-15(19)13-14(2)8-5-6-10-16(20)18-12-7-11-17(18)21/h5-6,8,10,13,15,19H,3-4,7,9,11-12H2,1-2H3/b8-5+,10-6+,14-13+/t15-/m1/s1 C17H25NO3 0 Marvin 26.1 7 2026-09-22 +C12905 InChIKey ZYPGADGCNXOUJP-CXVPHVKISA-N Marvin 26.1 7 2026-09-22 +C12915 SMILE CNc1cc(OC)c(cc1Cl)C(O)=N[C@@H]1CC[NH+](Cc2ccccc2)[C@@H]1C C21H27ClN3O2 1 Marvin 26.1 7 2026-09-22 +C12915 InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/p+1/t14-,18-/m1/s1 C21H27ClN3O2 1 Marvin 26.1 7 2026-09-22 +C12915 InChIKey KRVOJOCLBAAKSJ-RDTXWAMCSA-O Marvin 26.1 7 2026-09-22 +C12919 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C12919 InChI InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25-,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C12919 InChIKey BJYLYJCXYAMOFT-RSFVBTMBSA-N Marvin 26.1 7 2026-09-22 +C12933 SMILE O.O.O.[O-][N+]([O-])=O.[O-][N+]([O-])=O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O.C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH+]CN2CCCC2)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C54H72N8O25 -2 Marvin 26.1 7 2026-09-22 +C12933 InChI InChI=1S/2C27H33N3O8.2NO3.3H2O/c2*1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30;2*2-1(3)4;;;/h2*6-8,14-15,20,31,33-34,37-38H,4-5,9-12H2,1-3H3,(H,28,36);;;3*1H2/q;;2*-1;;;/t2*14-,15-,20-,26+,27-;;;;;/m00...../s1 C54H72N8O25 -2 Marvin 26.1 7 2026-09-22 +C12933 InChIKey KHBWSSWPHWQOQU-DPLGGHQZSA-N Marvin 26.1 7 2026-09-22 +C12935 SMILE [Ca++].OCC(CO)OP([O-])([O-])=O C3H7CaO6P 0 Marvin 26.1 7 2026-09-22 +C12935 InChI InChI=1S/C3H9O6P.Ca/c4-1-3(2-5)9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+2/p-2 C3H7CaO6P 0 Marvin 26.1 7 2026-09-22 +C12935 InChIKey UHHRFSOMMCWGSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12937 SMILE [Cl-].[Cl-].[O-]C(=N)C1(CC[NH+](CCCN2c3ccccc3CCc3cc(Cl)ccc23)CC1)[NH+]1CCCCC1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-22 +C12937 InChI InChI=1S/C28H37ClN4O.2ClH/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H/p-1 C28H38Cl3N4O -1 Marvin 26.1 7 2026-09-22 +C12937 InChIKey YMMOELGRZRDNCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12946 SMILE CCCCC(CC)CN=C([O-])CC(C)OC(=O)CCC([O-])=O C16H27NO5 -2 Marvin 26.1 7 2026-09-22 +C12946 InChI InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)/p-2 C16H27NO5 -2 Marvin 26.1 7 2026-09-22 +C12946 InChIKey CQONVBIGUJWUFE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C12948 SMILE [Cl-].C[NH+]1C2CCC(C)(C)C1CC(C2)OC(=O)C(O)(c1cccs1)c1cccs1 C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-22 +C12948 InChI InChI=1S/C21H27NO3S2.ClH/c1-20(2)9-8-14-12-15(13-16(20)22(14)3)25-19(23)21(24,17-6-4-10-26-17)18-7-5-11-27-18;/h4-7,10-11,14-16,24H,8-9,12-13H2,1-3H3;1H C21H28ClNO3S2 0 Marvin 26.1 7 2026-09-22 +C12948 InChIKey KOYYWMFYAIFCBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12954 SMILE [Cl-].[Cl-].COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCC[NH+](CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-22 +C12954 InChI InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H/p-1 C31H45Cl2N2O10 -1 Marvin 26.1 7 2026-09-22 +C12954 InChIKey VILIWRRWAWKXRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C12958 SMILE CN(C)C(=O)CN(C(C)=O)c1ccccc1 C12H16N2O2 0 Marvin 26.1 7 2026-09-22 +C12958 InChI InChI=1S/C12H16N2O2/c1-10(15)14(9-12(16)13(2)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 C12H16N2O2 0 Marvin 26.1 7 2026-09-22 +C12958 InChIKey KEVKBVWYVMVEBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12959 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.C[NH+](C)CCCN1c2ccccc2C(C)(C)c2ccccc12 C24H31N2O6 -1 Marvin 26.1 7 2026-09-22 +C12959 InChI InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/p-1/t;1-,2-/m.1/s1 C24H31N2O6 -1 Marvin 26.1 7 2026-09-22 +C12959 InChIKey IIYKUJVECNNTEY-LREBCSMRSA-M Marvin 26.1 7 2026-09-22 +C12961 SMILE [Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(c1)S([O-])(=O)=O C29H32FNaO9S 0 Marvin 26.1 7 2026-09-22 +C12961 InChI InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1 C29H32FNaO9S 0 Marvin 26.1 7 2026-09-22 +C12961 InChIKey RPBJOYICBFNIMN-RDWMNNCQSA-M Marvin 26.1 7 2026-09-22 +C12962 SMILE CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C24H25NO3 0 Marvin 26.1 7 2026-09-22 +C12962 InChI InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3 C24H25NO3 0 Marvin 26.1 7 2026-09-22 +C12962 InChIKey FJDPATXIBIBRIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C12967 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)CCCC3(C)C)c(C)c(C)c2O1 C49H76O3 0 Marvin 26.1 7 2026-09-22 +C12967 InChI InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 C49H76O3 0 Marvin 26.1 7 2026-09-22 +C12967 InChIKey RIQIJXOWVAHQES-UNAKLNRMSA-N Marvin 26.1 7 2026-09-22 +C12978 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-22 +C12978 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-22 +C12978 InChIKey QYIXCDOBOSTCEI-FBVYSKEZSA-N Marvin 26.1 7 2026-09-22 +C12979 SMILE COC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C12979 InChI InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +C12979 InChIKey RDMOROXKXONCAL-UEKVPHQBSA-M Marvin 26.1 7 2026-09-22 +C12981 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(=O)c3cccnc3)c(C)c(C)c2O1 C35H53NO3 0 Marvin 26.1 7 2026-09-22 +C12981 InChI InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 C35H53NO3 0 Marvin 26.1 7 2026-09-22 +C12981 InChIKey MSCCTZZBYHQMQJ-AZAGJHQNSA-N Marvin 26.1 7 2026-09-22 +C12986 SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-22 +C12986 InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-22 +C12986 InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +C12987 SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-22 +C12987 InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-22 +C12987 InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +C12988 SMILE CC([O-])=N[C@@H](CCCC=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C12988 InChI InChI=1S/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-2/t7-/m0/s1 C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +C12988 InChIKey CRVYRJLIQHSUOQ-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +C12989 SMILE CC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C12989 InChI InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C12989 InChIKey VEYYWZRYIYDQJM-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C13008 SMILE CC1=NN(C(=O)C1)c1ccccc1 C10H10N2O 0 Marvin 26.1 7 2026-09-22 +C13008 InChI InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3 C10H10N2O 0 Marvin 26.1 7 2026-09-22 +C13008 InChIKey QELUYTUMUWHWMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13014 SMILE [O-]C(=O)Cc1cccc2ccccc12 C12H9O2 -1 Marvin 26.1 7 2026-09-22 +C13014 InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-22 +C13014 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13016 SMILE [Na+].[Na+].[O-]C(=N)OC[C@@H]1[C@H](\N=C(/[O-])\C(=N/OCC([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-22 +C13016 InChI InChI=1S/C12H14N6O10S2.2Na/c13-11-15-4(3-29-11)7(17-28-2-6(19)20)9(21)16-8-5(1-27-12(14)23)18(10(8)22)30(24,25)26;;/h3,5,8H,1-2H2,(H2,13,15)(H2,14,23)(H,16,21)(H,19,20)(H,24,25,26);;/q;2*+1/p-3/b17-7-;;/t5-,8+;;/m1../s1 C12H11N6Na2O10S2 -1 Marvin 26.1 7 2026-09-22 +C13016 InChIKey BGGXRVPCJUKHTQ-AHCAJXDVSA-K Marvin 26.1 7 2026-09-22 +C13024 SMILE [Na+].OC(=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(C[n+]3ccc(CCS([O-])(=O)=O)cc3)=C(N2C1=O)C([O-])=O)c1ccccc1)c1c[nH+]c([nH]1)C([O-])=O C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-22 +C13024 InChI InChI=1S/C28H26N6O10S2.Na/c35-23(18-12-29-22(30-18)28(40)41)31-19(16-4-2-1-3-5-16)24(36)32-20-25(37)34-21(27(38)39)17(14-45-26(20)34)13-33-9-6-15(7-10-33)8-11-46(42,43)44;/h1-7,9-10,12,19-20,26H,8,11,13-14H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44);/q;+1/p-2/t19-,20-,26-;/m1./s1 C28H24N6NaO10S2 -1 Marvin 26.1 7 2026-09-22 +C13024 InChIKey AFRHBNZCLNRBKP-USSRSQKSSA-L Marvin 26.1 7 2026-09-22 +C13031 SMILE [Na+].[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OP([O-])([O-])=O C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-22 +C13031 InChI InChI=1S/C23H32Cl2NO6P.2Na/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30;;/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30);;/q;2*+1/p-2/t18-,19-,20+,21+,23+;;/m1../s1 C23H30Cl2NNa2O6P 0 Marvin 26.1 7 2026-09-22 +C13031 InChIKey IIUMCNJTGSMNRO-VVSKJQCTSA-L Marvin 26.1 7 2026-09-22 +C13034 SMILE OCC(Br)(CO)[N+]([O-])=O C3H6BrNO4 0 Marvin 26.1 7 2026-09-22 +C13034 InChI InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 C3H6BrNO4 0 Marvin 26.1 7 2026-09-22 +C13034 InChIKey LVDKZNITIUWNER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13037 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C C20H28O 0 Marvin 26.1 7 2026-09-22 +C13037 InChI InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-22 +C13037 InChIKey YNVGQYHLRCDXFQ-XGXHKTLJSA-N Marvin 26.1 7 2026-09-22 +C13038 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-22 +C13038 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-22 +C13038 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13044 SMILE CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC C27H50O6 0 Marvin 26.1 7 2026-09-22 +C13044 InChI InChI=1S/C27H50O6/c1-4-7-10-13-16-19-25(28)31-22-24(33-27(30)21-18-15-12-9-6-3)23-32-26(29)20-17-14-11-8-5-2/h24H,4-23H2,1-3H3 C27H50O6 0 Marvin 26.1 7 2026-09-22 +C13044 InChIKey VLPFTAMPNXLGLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13048 SMILE CCOP(=O)(CC)Oc1ccc(cc1)[N+]([O-])=O C10H14NO5P 0 Marvin 26.1 7 2026-09-22 +C13048 InChI InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3 C10H14NO5P 0 Marvin 26.1 7 2026-09-22 +C13048 InChIKey XXUJMEYKYHETBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13050 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-22 +C13050 InChI InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17-7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O13P2 -2 Marvin 26.1 7 2026-09-22 +C13050 InChIKey BQOHYSXSASDCEA-KEOHHSTQSA-L Marvin 26.1 7 2026-09-22 +C13051 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-22 +C13051 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-22 +C13051 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-22 +C13055 SMILE [Cl-].CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-22 +C13055 InChI InChI=1S/C22H24N2O9.ClH/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);1H/p-2/t12-,13-,14+,17+,21-,22+;/m1./s1 C22H23ClN2O9 -2 Marvin 26.1 7 2026-09-22 +C13055 InChIKey UBDNTYUBJLXUNN-IFLJXUKPSA-L Marvin 26.1 7 2026-09-22 +C13058 SMILE [Ca++].[NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6CaNO4 1 Marvin 26.1 7 2026-09-22 +C13058 InChI InChI=1S/C4H7NO4.Ca/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-1/t2-;/m0./s1 C4H6CaNO4 1 Marvin 26.1 7 2026-09-22 +C13058 InChIKey OPSXJNAGCGVGOG-DKWTVANSSA-M Marvin 26.1 7 2026-09-22 +C13061 SMILE CC([O-])=[NH+]c1ccc(cc1)S(=O)(=O)[N-]c1cc(C)on1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-22 +C13061 InChI InChI=1S/C12H12N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H-,13,14,15,16)/q-1 C12H12N3O4S -1 Marvin 26.1 7 2026-09-22 +C13061 InChIKey XEBZENQFBGOOBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13072 SMILE [Na+].[Na+].[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccc(OS([O-])(=O)=O)cc1)c1ccccn1 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-22 +C13072 InChI InChI=1S/C18H15NO8S2.2Na/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2 C18H13NNa2O8S2 0 Marvin 26.1 7 2026-09-22 +C13072 InChIKey GOZDTZWAMGHLDY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13074 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC(C)=O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1OC(C)=O)[NH+](C)C)OC(C)=O C41H65NO16R 1 Marvin 26.1 7 2026-09-22 +C13077 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)CC)ccc4[C@H]3CC[C@]12C C24H32O4 0 Marvin 26.1 7 2026-09-22 +C13077 InChI InChI=1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1 C24H32O4 0 Marvin 26.1 7 2026-09-22 +C13077 InChIKey JQIYNMYZKRGDFK-RUFWAXPRSA-N Marvin 26.1 7 2026-09-22 +C13085 SMILE [Na+].O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9NaO7 0 Marvin 26.1 7 2026-09-22 +C13085 InChI InChI=1S/C6H10O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-5,8-11H,(H,12,13);/q;+1/p-1/t2-,3+,4-,5-;/m0./s1 C6H9NaO7 0 Marvin 26.1 7 2026-09-22 +C13085 InChIKey WNFHGZLVUQBPMA-JSCKKFHOSA-M Marvin 26.1 7 2026-09-22 +C13086 SMILE [O-]C(=O)CC[Ge](=O)O[Ge](=O)CCC([O-])=O C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-22 +C13086 InChI InChI=1S/C6H10Ge2O7/c9-5(10)1-3-7(13)15-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)/p-2 C6H8Ge2O7 -2 Marvin 26.1 7 2026-09-22 +C13086 InChIKey XEABSBMNTNXEJM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13089 SMILE [Cl-].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C)=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)\C1=CSC(=[NH2+])N1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-22 +C13089 InChI InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/p-1/b24-11-;/t12-,16-;/m1./s1 C20H25ClN5O7S2 -1 Marvin 26.1 7 2026-09-22 +C13089 InChIKey XAAOHMIKXULDKJ-IZXJIOGHSA-M Marvin 26.1 7 2026-09-22 +C13101 SMILE CCC(C(CC)c1ccc(O)cc1)c1ccc(O)cc1 C18H22O2 0 Marvin 26.1 7 2026-09-22 +C13101 InChI InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3 C18H22O2 0 Marvin 26.1 7 2026-09-22 +C13101 InChIKey PBBGSZCBWVPOOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13102 SMILE [Bi+3].ON(O)O.[O-][N+]([O-])=O.[O-][N+]([O-])=O H3BiN3O9 1 Marvin 26.1 7 2026-09-22 +C13102 InChI InChI=1S/Bi.H3NO3.2NO3/c;3*2-1(3)4/h;2-4H;;/q+3;;2*-1 H3BiN3O9 1 Marvin 26.1 7 2026-09-22 +C13102 InChIKey MVXXZMNHGHTGHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13103 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C35H60NO13 1 Marvin 26.1 7 2026-09-22 +C13103 InChI InChI=1S/C35H59NO13/c1-19-16-23(14-15-37)31(32(44-8)25(39)17-26(40)45-20(2)12-10-9-11-13-24(19)38)49-34-29(41)28(36(6)7)30(21(3)47-34)48-27-18-35(5,43)33(42)22(4)46-27/h9-11,13,15,19-25,27-34,38-39,41-43H,12,14,16-18H2,1-8H3/p+1/b10-9+,13-11+/t19-,20-,21-,22+,23+,24+,25-,27+,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1 C35H60NO13 1 Marvin 26.1 7 2026-09-22 +C13103 InChIKey XYJOGTQLTFNMQG-KJHBSLKPSA-O Marvin 26.1 7 2026-09-22 +C13104 SMILE O.O.[Al+3].[Ca++].Nc1ccc(C([O-])=O)c(O)c1.Nc1ccc(C([O-])=O)c(O)c1 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-22 +C13104 InChI InChI=1S/2C7H7NO3.Al.Ca.2H2O/c2*8-4-1-2-5(7(10)11)6(9)3-4;;;;/h2*1-3,9H,8H2,(H,10,11);;;2*1H2/q;;+3;+2;;/p-2 C14H16AlCaN2O8 3 Marvin 26.1 7 2026-09-22 +C13104 InChIKey PXYWZCMRSWPOAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13109 SMILE [Br-].C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-22 +C13109 InChI InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1 C18H26BrNO3 0 Marvin 26.1 7 2026-09-22 +C13109 InChIKey XMLNCADGRIEXPK-SXMODBHXSA-M Marvin 26.1 7 2026-09-22 +C13110 SMILE [K+].CCC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C18H20KN2O5S -1 Marvin 26.1 7 2026-09-22 +C13110 InChI InChI=1S/C18H22N2O5S.K/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20;/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24);/q;+1/p-2/t11?,12-,13+,16-;/m1./s1 C18H20KN2O5S -1 Marvin 26.1 7 2026-09-22 +C13110 InChIKey ULBKMFLWMIGVOJ-CFXUUZMDSA-L Marvin 26.1 7 2026-09-22 +C13112 SMILE [Cl-].OC[C@H]1O[C@@H]2[C@@H](OC3=[NH+]C(=N)C=CN23)[C@@H]1O C9H12ClN3O4 0 Marvin 26.1 7 2026-09-22 +C13112 InChI InChI=1S/C9H11N3O4.ClH/c10-5-1-2-12-8-7(16-9(12)11-5)6(14)4(3-13)15-8;/h1-2,4,6-8,10,13-14H,3H2;1H/t4-,6-,7+,8-;/m1./s1 C9H12ClN3O4 0 Marvin 26.1 7 2026-09-22 +C13112 InChIKey KZOWNALBTMILAP-JBMRGDGGSA-N Marvin 26.1 7 2026-09-22 +C13127 SMILE [O-]C1=NC(=[NH2+])NC(=C1Br)c1ccccc1 C10H8BrN3O 0 Marvin 26.1 7 2026-09-22 +C13127 InChI InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15) C10H8BrN3O 0 Marvin 26.1 7 2026-09-22 +C13127 InChIKey CIUUIPMOFZIWIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13129 SMILE Cc1ccc(cc1)S([O-])(=O)=O.CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2[C@@H](CC2=O)S(=O)(=O)C1(C)C C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-22 +C13129 InChI InChI=1S/C25H30N4O9S2.C7H8O3S/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18;1-6-2-4-7(5-3-6)11(8,9)10/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10)/p-1/t14-,15-,16-,17+,18+,21-;/m1./s1 C32H37N4O12S3 -1 Marvin 26.1 7 2026-09-22 +C13129 InChIKey FFCSPKNZHGIDQM-CGAOXQFVSA-M Marvin 26.1 7 2026-09-22 +C13138 SMILE CCCCOCCOC(=O)c1cccnc1 C12H17NO3 0 Marvin 26.1 7 2026-09-22 +C13138 InChI InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3 C12H17NO3 0 Marvin 26.1 7 2026-09-22 +C13138 InChIKey IZJRISIINLJVBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13140 SMILE O.[Ca++] H2CaO 2 Marvin 26.1 7 2026-09-22 +C13140 InChI InChI=1S/Ca.H2O/h;1H2/q+2; H2CaO 2 Marvin 26.1 7 2026-09-22 +C13140 InChIKey ZLYHCTAZFNBBLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13142 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC([C@@H]3CCCO3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-22 +C13142 InChI InChI=1S/C17H19N5O6S2.Na/c1-27-21-10(8-6-30-17(18)19-8)13(23)20-11-14(24)22-12(16(25)26)7(5-29-15(11)22)9-3-2-4-28-9;/h6,9,11,15H,2-5H2,1H3,(H2,18,19)(H,20,23)(H,25,26);/q;+1/p-1/b21-10-;/t9-,11+,15+;/m0./s1 C17H18N5NaO6S2 0 Marvin 26.1 7 2026-09-22 +C13142 InChIKey QRIBXVGHDLFNNE-VQWMGBAQSA-M Marvin 26.1 7 2026-09-22 +C13143 SMILE [Na+].CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC(=O)c3ccco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-22 +C13143 InChI InChI=1S/C19H17N5O7S3.Na/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10;/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28);/q;+1/p-1/b23-11-;/t12-,16-;/m1./s1 C19H16N5NaO7S3 0 Marvin 26.1 7 2026-09-22 +C13143 InChIKey RFLHUYUQCKHUKS-JUODUXDSSA-M Marvin 26.1 7 2026-09-22 +C13144 SMILE [Cl-].[O-]C(=O)\C=C\c1ccc(Cn2cc[nH+]c2)cc1 C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C13144 InChI InChI=1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/p-1/b6-5+; C13H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C13144 InChIKey CWKFWBJJNNPGAM-IPZCTEOASA-M Marvin 26.1 7 2026-09-22 +C13154 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O C24H33O5 -1 Marvin 26.1 7 2026-09-22 +C13154 InChI InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 C24H33O5 -1 Marvin 26.1 7 2026-09-22 +C13154 InChIKey OHXPGWPVLFPUSM-KLRNGDHRSA-M Marvin 26.1 7 2026-09-22 +C13167 SMILE CS([O-])(=O)=O.CC(C)C[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-22 +C13167 InChI InChI=1S/C32H43N5O5.CH4O3S/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-5(2,3)4/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);1H3,(H,2,3,4)/p-1/t20-,22-,24-,25+,26+,31-,32+;/m1./s1 C33H46N5O8S -1 Marvin 26.1 7 2026-09-22 +C13167 InChIKey TZGKQIBPZOZAKF-PJLVGBPESA-M Marvin 26.1 7 2026-09-22 +C13168 SMILE CS([O-])(=O)=O.CC(C)[C@]1(O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O)N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-22 +C13168 InChI InChI=1S/C35H41N5O5.CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);1H3,(H,2,3,4)/p-1/t23-,25-,27-,28+,29+,34-,35+;/m1./s1 C36H44N5O8S -1 Marvin 26.1 7 2026-09-22 +C13168 InChIKey SPXACGZWWVIDGR-SPZWACKZSA-M Marvin 26.1 7 2026-09-22 +C13173 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O C41H77N2O15 1 Marvin 26.1 7 2026-09-22 +C13173 InChI InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/p+1/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1 C41H77N2O15 1 Marvin 26.1 7 2026-09-22 +C13173 InChIKey RXZBMPWDPOLZGW-XMRMVWPWSA-O Marvin 26.1 7 2026-09-22 +C13179 SMILE C[NH+]1CCN(CC1)c1c(F)cc2C(=O)C(=CN(CCF)c2c1F)C([O-])=O C17H18F3N3O3 0 Marvin 26.1 7 2026-09-22 +C13179 InChI InChI=1S/C17H18F3N3O3/c1-21-4-6-22(7-5-21)15-12(19)8-10-14(13(15)20)23(3-2-18)9-11(16(10)24)17(25)26/h8-9H,2-7H2,1H3,(H,25,26) C17H18F3N3O3 0 Marvin 26.1 7 2026-09-22 +C13179 InChIKey XBJBPGROQZJDOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13182 SMILE [Cl-].NC(=[NH2+])NCC1CCC(CC1)C(=O)Oc1ccccc1C(=O)OCc1ccccc1 C23H28ClN3O4 0 Marvin 26.1 7 2026-09-22 +C13182 InChI InChI=1S/C23H27N3O4.ClH/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17;/h1-9,16,18H,10-15H2,(H4,24,25,26);1H C23H28ClN3O4 0 Marvin 26.1 7 2026-09-22 +C13182 InChIKey ZNYYFCHDQJQKOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13183 SMILE OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C42H70O35 0 Marvin 26.1 7 2026-09-22 +C13183 InChI InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-,25-,26-,27-,28?,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C42H70O35 0 Marvin 26.1 7 2026-09-22 +C13183 InChIKey WHGYBXFWUBPSRW-LUOSRCAOSA-N Marvin 26.1 7 2026-09-22 +C13189 SMILE [Ca++].[Br-].[Br-] Br2Ca 0 Marvin 26.1 7 2026-09-22 +C13189 InChI InChI=1S/2BrH.Ca/h2*1H;/q;;+2/p-2 Br2Ca 0 Marvin 26.1 7 2026-09-22 +C13189 InChIKey WGEFECGEFUFIQW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13192 SMILE [K+].[K+].[O-]S([O-])(=O)=O K2O4S 0 Marvin 26.1 7 2026-09-22 +C13192 InChI InChI=1S/2K.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 K2O4S 0 Marvin 26.1 7 2026-09-22 +C13192 InChIKey OTYBMLCTZGSZBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(OC(C)=O)c(C)c(C)c2O1 C31H52O3 0 Marvin 26.1 7 2026-09-22 +C13202 InChI InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1 C31H52O3 0 Marvin 26.1 7 2026-09-22 +C13202 InChIKey ZAKOWWREFLAJOT-CEFNRUSXSA-N Marvin 26.1 7 2026-09-22 +C13229 SMILE O.[Na+].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-22 +C13229 InChI InChI=1S/C13H17N3O4S.Na.H2O/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h4-8H,9H2,1-3H3,(H,18,19,20);;1H2/q;+1;/p-1 C13H18N3NaO5S 0 Marvin 26.1 7 2026-09-22 +C13229 InChIKey UNZIDPIPYUMVPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13235 SMILE [Cl-].CCC([NH2+]C(C)C)C(O)c1ccc(O)c2nc(O)ccc12 C16H23ClN2O3 0 Marvin 26.1 7 2026-09-22 +C13235 InChI InChI=1S/C16H22N2O3.ClH/c1-4-12(17-9(2)3)16(21)11-5-7-13(19)15-10(11)6-8-14(20)18-15;/h5-9,12,16-17,19,21H,4H2,1-3H3,(H,18,20);1H C16H23ClN2O3 0 Marvin 26.1 7 2026-09-22 +C13235 InChIKey AEQDBKHAAWUCMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13240 SMILE CCOCC C4H10O 0 Marvin 26.1 7 2026-09-22 +C13240 InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 C4H10O 0 Marvin 26.1 7 2026-09-22 +C13240 InChIKey RTZKZFJDLAIYFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13244 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-22 +C13244 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-22 +C13244 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13249 SMILE O.O.[Na+].[Na+].[Na+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H9Na3O9 0 Marvin 26.1 7 2026-09-22 +C13249 InChI InChI=1S/C6H8O7.3Na.2H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;3*+1;;/p-3 C6H9Na3O9 0 Marvin 26.1 7 2026-09-22 +C13249 InChIKey NLJMYIDDQXHKNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C13254 SMILE [O-]S(=O)(=O)c1cccc2c(cccc12)S([O-])(=O)=O.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1.C[NH+]1CCc2c(C1)c1ccccc1n2Cc1ccccc1 C48H48N4O6S2 0 Marvin 26.1 7 2026-09-22 +C13254 InChI InChI=1S/2C19H20N2.C10H8O6S2/c2*1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16) C48H48N4O6S2 0 Marvin 26.1 7 2026-09-22 +C13254 InChIKey CJUOSBUQOWKEKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13269 SMILE CN=C([O-])C[C@@H]([NH3+])C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)c1ccc(O)cc1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-22 +C13269 InChI InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/p-3/t11-,13-,14-,15+,19-/m1/s1 C21H24N5O7S -3 Marvin 26.1 7 2026-09-22 +C13269 InChIKey BHELIUBJHYAEDK-OAIUPTLZSA-K Marvin 26.1 7 2026-09-22 +C13273 SMILE CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO C20H34O2 0 Marvin 26.1 7 2026-09-22 +C13273 InChI InChI=1S/C20H34O2/c1-17(2)8-5-9-18(3)10-6-12-20(16-22)13-7-11-19(4)14-15-21/h8,10,13-14,21-22H,5-7,9,11-12,15-16H2,1-4H3/b18-10+,19-14+,20-13- C20H34O2 0 Marvin 26.1 7 2026-09-22 +C13273 InChIKey SUWYPNNPLSRNPS-UNTSEYQFSA-N Marvin 26.1 7 2026-09-22 +C13280 SMILE OC(=NCCO[N+]([O-])=O)c1cccnc1 C8H9N3O4 0 Marvin 26.1 7 2026-09-22 +C13280 InChI InChI=1S/C8H9N3O4/c12-8(7-2-1-3-9-6-7)10-4-5-15-11(13)14/h1-3,6H,4-5H2,(H,10,12) C8H9N3O4 0 Marvin 26.1 7 2026-09-22 +C13280 InChIKey LBHIOVVIQHSOQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13297 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)=O C23H38O 0 Marvin 26.1 7 2026-09-22 +C13297 InChI InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+ C23H38O 0 Marvin 26.1 7 2026-09-22 +C13297 InChIKey HUCXKZBETONXFO-NJFMWZAGSA-N Marvin 26.1 7 2026-09-22 +C13299 SMILE CCCCC[C@@H](O)[C@@H]1[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)[C@@H](O)[C@H](O)\C(C)=C\C=C\C=C\C=C\C=C\[C@H](O)[C@@H](C)OC1=O C35H58O12 0 Marvin 26.1 7 2026-09-22 +C13299 InChI InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32-,33-,34-/m1/s1 C35H58O12 0 Marvin 26.1 7 2026-09-22 +C13299 InChIKey AGJUUQSLGVCRQA-SWOUQTJZSA-N Marvin 26.1 7 2026-09-22 +C13301 SMILE CC([O-])=O.CCN=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](COC(C)(C)C)N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](Cc1c[nH]c2ccccc12)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-22 +C13301 InChI InChI=1S/C60H86N16O13.C2H4O2/c1-7-64-57(87)48-15-11-23-76(48)58(88)41(14-10-22-65-59(61)62)69-51(81)42(24-33(2)3)70-56(86)47(31-89-60(4,5)6)75-52(82)43(25-34-16-18-37(78)19-17-34)71-55(85)46(30-77)74-53(83)44(26-35-28-66-39-13-9-8-12-38(35)39)72-54(84)45(27-36-29-63-32-67-36)73-50(80)40-20-21-49(79)68-40;1-2(3)4/h8-9,12-13,16-19,28-29,32-33,40-48,66,77-78H,7,10-11,14-15,20-27,30-31H2,1-6H3,(H,63,67)(H,64,87)(H,68,79)(H,69,81)(H,70,86)(H,71,85)(H,72,84)(H,73,80)(H,74,83)(H,75,82)(H4,61,62,65);1H3,(H,3,4)/p-9/t40-,41-,42-,43-,44-,45-,46-,47+,48-;/m0./s1 C62H81N16O15 -9 Marvin 26.1 7 2026-09-22 +C13301 InChIKey PYMDEDHDQYLBRT-DRIHCAFSSA-E Marvin 26.1 7 2026-09-22 +C13309 SMILE CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-22 +C13309 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+ C30H44O2 0 Marvin 26.1 7 2026-09-22 +C13309 InChIKey UDYIPZFWVJJQJF-NCELDCMTSA-N Marvin 26.1 7 2026-09-22 +C13310 SMILE [Na+].C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O C12H14NNaO5S 0 Marvin 26.1 7 2026-09-22 +C13310 InChI InChI=1S/C12H15NO5S.Na/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6;/h5-7,11,14H,2-4H2,1H3,(H,16,17);/q;+1/p-1/t5-,6-,7+,11-;/m1./s1 C12H14NNaO5S 0 Marvin 26.1 7 2026-09-22 +C13310 InChIKey ICSAXRANXQSPQP-VUKDEKJYSA-M Marvin 26.1 7 2026-09-22 +C13311 SMILE [O-]C1=N[C@H](CC1)C(=O)N1CCCCC1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C13311 InChI InChI=1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/p-1/t8-/m1/s1 C10H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C13311 InChIKey GOWRRBABHQUJMX-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +C13326 SMILE [Ca++].[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1.[O-]C(=O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-22 +C13326 InChI InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1 C38H48CaN2O6 0 Marvin 26.1 7 2026-09-22 +C13326 InChIKey PMRVFZXOCRHXFE-FMEJWYFOSA-L Marvin 26.1 7 2026-09-22 +C13334 SMILE O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC([O-])=O C25H23FNO4 -1 Marvin 26.1 7 2026-09-22 +C13334 InChI InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/p-1/b12-11+/t18-,19-/m1/s1 C25H23FNO4 -1 Marvin 26.1 7 2026-09-22 +C13334 InChIKey VGYFMXBACGZSIL-MCBHFWOFSA-M Marvin 26.1 7 2026-09-22 +C13342 SMILE CCC(=O)c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C13342 InChI InChI=1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C13342 InChIKey RARSHUDCJQSEFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13355 SMILE COc1ccc(cc1)C(=O)N1CCCC1=O C12H13NO3 0 Marvin 26.1 7 2026-09-22 +C13355 InChI InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 C12H13NO3 0 Marvin 26.1 7 2026-09-22 +C13355 InChIKey ZXNRTKGTQJPIJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13358 SMILE CCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C)C(=O)COC(=O)CC C28H40O7 0 Marvin 26.1 7 2026-09-22 +C13358 InChI InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1 C28H40O7 0 Marvin 26.1 7 2026-09-22 +C13358 InChIKey FOGXJPFPZOHSQS-AYVLZSQQSA-N Marvin 26.1 7 2026-09-22 +C13364 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C\CC C22H34O2 0 Marvin 26.1 7 2026-09-22 +C13364 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5+,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-22 +C13364 InChIKey SSQPWTVBQMWLSZ-XAJGXLQPSA-N Marvin 26.1 7 2026-09-22 +C13373 SMILE [Xe] Xe 0 Marvin 26.1 7 2026-09-22 +C13373 InChI InChI=1S/Xe Xe 0 Marvin 26.1 7 2026-09-22 +C13373 InChIKey FHNFHKCVQCLJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13376 SMILE [Na+].CC1=CC(=O)C(=CN1)C([O-])=N[C@@H](C([O-])=N[C@H]1[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O)c1ccc(O)cc1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-22 +C13376 InChI InChI=1S/C25H24N8O7S2.Na/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2;/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40);/q;+1/p-3/t17-,18-,23-;/m1./s1 C25H21N8NaO7S2 -2 Marvin 26.1 7 2026-09-22 +C13376 InChIKey RIWWMGQFMUUYIY-ALLHVENQSA-K Marvin 26.1 7 2026-09-22 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WNROFYMDJYEPJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13392 SMILE c1cc2cccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-22 +C13392 InChI InChI=1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-22 +C13392 InChIKey CUFNKYGDVFVPHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13400 SMILE O.O.[Mg++].[Al+3].OC([O-])=O.[NH3+]CC([O-])=O.CC(=O)Oc1ccccc1C([O-])=O C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-22 +C13400 InChI InChI=1S/C9H8O4.C2H5NO2.CH2O3.Al.Mg.2H2O/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;3-1-2(4)5;2-1(3)4;;;;/h2-5H,1H3,(H,11,12);1,3H2,(H,4,5);(H2,2,3,4);;;2*1H2/q;;;+3;+2;;/p-2 C12H17AlMgNO11 3 Marvin 26.1 7 2026-09-22 +C13400 InChIKey BRJPWEPTDCKYHE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13403 SMILE [Na+].[O-]C(=O)c1ccccc1.CN1c2ncn(C)c2C(=O)N(C)C1=O C15H15N4NaO4 0 Marvin 26.1 7 2026-09-22 +C13403 InChI InChI=1S/C8H10N4O2.C7H6O2.Na/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;8-7(9)6-4-2-1-3-5-6;/h4H,1-3H3;1-5H,(H,8,9);/q;;+1/p-1 C15H15N4NaO4 0 Marvin 26.1 7 2026-09-22 +C13403 InChIKey JWBPVFVNISJVEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13410 SMILE CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-22 +C13410 InChI InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11+/m1/s1 C15H12Cl2F4O2 0 Marvin 26.1 7 2026-09-22 +C13410 InChIKey DDVNRFNDOPPVQJ-HQJQHLMTSA-N Marvin 26.1 7 2026-09-22 +C13414 SMILE [Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O C15H17NaO3S 0 Marvin 26.1 7 2026-09-22 +C13414 InChI InChI=1S/C15H18O3S.Na/c1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;/h5-10H,4H2,1-3H3,(H,16,17,18);/q;+1/p-1 C15H17NaO3S 0 Marvin 26.1 7 2026-09-22 +C13414 InChIKey KXGWXVVNYQOMQZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13415 SMILE CCCCOC(=O)C(=C)C#N C8H11NO2 0 Marvin 26.1 7 2026-09-22 +C13415 InChI InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3 C8H11NO2 0 Marvin 26.1 7 2026-09-22 +C13415 InChIKey JJJFUHOGVZWXNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13416 SMILE [Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H19NaO5S 0 Marvin 26.1 7 2026-09-22 +C13416 InChI InChI=1S/C18H20O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3-5,10,14,16H,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1 C18H19NaO5S 0 Marvin 26.1 7 2026-09-22 +C13416 InChIKey QTTMOCOWZLSYSV-QWAPEVOJSA-M Marvin 26.1 7 2026-09-22 +C13422 SMILE CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C27H40O6 0 Marvin 26.1 7 2026-09-22 +C13422 InChI InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1 C27H40O6 0 Marvin 26.1 7 2026-09-22 +C13422 InChIKey XZSVYVIYKBHVMV-FOMYWIRZSA-N Marvin 26.1 7 2026-09-22 +C13425 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-22 +C13425 InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-22 +C13425 InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-22 +C13426 SMILE CC(CCCCCCCCCCCCc1ccc([123I])cc1)CC([O-])=O C22H34IO2 -1 Marvin 26.1 7 2026-09-22 +C13426 InChI InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/p-1/i23-4 C22H34IO2 -1 Marvin 26.1 7 2026-09-22 +C13426 InChIKey NPCIWINHUDIWAV-NSYCNWAXSA-M Marvin 26.1 7 2026-09-22 +C13427 SMILE [Zn++].ON1C=CC=CC1=S.ON1C=CC=CC1=S C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-22 +C13427 InChI InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,7H;/q;;+2 C10H10N2O2S2Zn 2 Marvin 26.1 7 2026-09-22 +C13427 InChIKey BCBOXVMNNRPTFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13429 SMILE [Na+].C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I.CC([O-])=[NH+]c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-22 +C13429 InChI InChI=1S/2C11H9I3N2O4.C7H17NO5.Na/c2*1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9;/h2*1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3;/q;;;+1/p-1/t;;4-,5+,6+,7+;/m..0./s1 C29H34I6N5NaO13 0 Marvin 26.1 7 2026-09-22 +C13429 InChIKey XZNXVSDNACTASG-RZNNTOFGSA-M Marvin 26.1 7 2026-09-22 +C13431 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C40H56O4 0 Marvin 26.1 7 2026-09-22 +C13431 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +C13431 InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N Marvin 26.1 7 2026-09-22 +C13433 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-22 +C13433 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19-,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +C13433 InChIKey SZCBXWMUOPQSOX-NLNQYMAJSA-N Marvin 26.1 7 2026-09-22 +C13440 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C18H18N3O6S -1 Marvin 26.1 7 2026-09-22 +C13440 InChI InChI=1S/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/p-1/t12-,13-,17-/m1/s1 C18H18N3O6S -1 Marvin 26.1 7 2026-09-22 +C13440 InChIKey FUBBGQLTSCSAON-PBFPGSCMSA-M Marvin 26.1 7 2026-09-22 +C13441 SMILE [Cl-].[Cl-].COc1cc2[nH]c3[C@H]4C[C@H]5[C@@H](C[NH+]4CCc3c2cc1OC)[C@H](C)OC=C5C(=O)OCC[NH+](C)C C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-22 +C13441 InChI InChI=1S/C26H35N3O5.2ClH/c1-15-19-13-29-7-6-16-18-11-23(31-4)24(32-5)12-21(18)27-25(16)22(29)10-17(19)20(14-34-15)26(30)33-9-8-28(2)3;;/h11-12,14-15,17,19,22,27H,6-10,13H2,1-5H3;2*1H/t15-,17-,19-,22+;;/m0../s1 C26H37Cl2N3O5 0 Marvin 26.1 7 2026-09-22 +C13441 InChIKey RDKIYVYHCBJDMF-DGCKWTARSA-N Marvin 26.1 7 2026-09-22 +C13444 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O C25H28O3 0 Marvin 26.1 7 2026-09-22 +C13444 InChI InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 C25H28O3 0 Marvin 26.1 7 2026-09-22 +C13444 InChIKey UYIFTLBWAOGQBI-BZDYCCQFSA-N Marvin 26.1 7 2026-09-22 +C13450 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC(O)CC(O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-22 +C13450 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)28-41(62)19-16-18-40(61)27-43(64)29-44(65)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40-43,45-46,48-49,51-55,57,61-64,66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,41?,42?,43?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-22 +C13450 InChIKey IDWJWYPAJJDASX-GHGKSYLMSA-N Marvin 26.1 7 2026-09-22 +C13451 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CCCC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O C58H84N2O18 0 Marvin 26.1 7 2026-09-22 +C13451 InChI InChI=1S/C58H84N2O18/c1-35-17-14-12-10-8-6-4-5-7-9-11-13-15-20-46(76-57-54(71)52(60)53(70)37(3)75-57)32-49-51(56(72)73)48(68)34-58(74,78-49)33-45(66)29-44(65)28-43(64)27-40(61)18-16-19-41(62)31-50(69)77-55(35)36(2)21-26-42(63)30-47(67)38-22-24-39(59)25-23-38/h4-15,17,20,22-25,35-37,40,42-46,48-49,51-55,57,61,63-66,68,70-71,74H,16,18-19,21,26-34,59-60H2,1-3H3,(H,72,73)/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,20-15+/t35?,36?,37-,40?,42?,43?,44?,45?,46?,48?,49?,51?,52+,53-,54+,55?,57+,58?/m1/s1 C58H84N2O18 0 Marvin 26.1 7 2026-09-22 +C13451 InChIKey LWTOHQGGAJCWFV-PLHGDVIKSA-N Marvin 26.1 7 2026-09-22 +C13452 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-22 +C13452 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1 C76H51O46 -1 Marvin 26.1 7 2026-09-22 +C13452 InChIKey LRBQNJMCXXYXIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13453 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O C15H22O3 0 Marvin 26.1 7 2026-09-22 +C13453 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C13453 InChIKey ZTALKMXOHWQNIA-TVBSHJCBSA-N Marvin 26.1 7 2026-09-22 +C13454 SMILE C\C(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-22 +C13454 InChI InChI=1S/C15H22O4/c1-10(7-12(17)18)5-6-15-13(2,3)8-11(16)9-14(15,4)19-15/h5-7,11,16H,8-9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t11-,14+,15-/m0/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-22 +C13454 InChIKey XTFOFYSQUZTRGJ-SAZLWWCESA-M Marvin 26.1 7 2026-09-22 +C13455 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-22 +C13455 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +C13455 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-22 +C13456 SMILE C\C(=C\CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-22 +C13456 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C13456 InChIKey GRJFTUSJGMRSSJ-KICRZJJPSA-N Marvin 26.1 7 2026-09-22 +C13478 SMILE Clc1ccc([C@@H]2CS\C(S2)=C(\C#N)n2ccnc2)c(Cl)c1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-22 +C13478 InChI InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1 C14H9Cl2N3S2 0 Marvin 26.1 7 2026-09-22 +C13478 InChIKey YTAOBBFIOAEMLL-REQDGWNSSA-N Marvin 26.1 7 2026-09-22 +C13482 SMILE C[NH+](C)CCOP([O-])([O-])=O C4H11NO4P -1 Marvin 26.1 7 2026-09-22 +C13482 InChI InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/p-1 C4H11NO4P -1 Marvin 26.1 7 2026-09-22 +C13482 InChIKey BLHVJAAEHMLMOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13487 SMILE COCc1c(F)c(F)c(COC(=O)C2C(\C=C\C)C2(C)C)c(F)c1F C18H20F4O3 0 Marvin 26.1 7 2026-09-22 +C13487 InChI InChI=1S/C18H20F4O3/c1-5-6-11-12(18(11,2)3)17(23)25-8-10-15(21)13(19)9(7-24-4)14(20)16(10)22/h5-6,11-12H,7-8H2,1-4H3/b6-5+ C18H20F4O3 0 Marvin 26.1 7 2026-09-22 +C13487 InChIKey KVIZNNVXXNFLMU-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C13493 SMILE CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C30H62O10 0 Marvin 26.1 7 2026-09-22 +C13493 InChI InChI=1S/C30H62O10/c1-2-3-4-5-6-7-8-9-10-11-13-32-15-17-34-19-21-36-23-25-38-27-29-40-30-28-39-26-24-37-22-20-35-18-16-33-14-12-31/h31H,2-30H2,1H3 C30H62O10 0 Marvin 26.1 7 2026-09-22 +C13493 InChIKey ONJQDTZCDSESIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13494 SMILE O.O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CCOc1cc(N)c(Cl)cc1C(O)=NCC1CN(Cc2ccc(F)cc2)CCO1 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-22 +C13494 InChI InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2/p-3 C27H34ClFN3O12 -3 Marvin 26.1 7 2026-09-22 +C13494 InChIKey KVKIQHMTGSGTFO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C13500 SMILE O[C@H]([C@@H](O)C([O-])=O)C([O-])=O.CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C39H62NO19R2 -1 Marvin 26.1 7 2026-09-22 +C13503 SMILE [Cl-].[Cl-].COc1cc(ccc1-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1)-c1ccc(c(OC)c1)-[n+]1nc(nn1-c1ccc(cc1)[N+]([O-])=O)-c1ccccc1 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-22 +C13503 InChI InChI=1S/C40H30N10O6.2ClH/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54;;/h3-26H,1-2H3;2*1H/q+2;;/p-2 C40H30Cl2N10O6 0 Marvin 26.1 7 2026-09-22 +C13503 InChIKey FSVCQIDHPKZJSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13505 SMILE [Na+].[O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-22 +C13505 InChI InChI=1S/C22H20N4O8S2.Na/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12;/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34);/q;+1/p-3/t15-,17-,21-;/m1./s1 C22H17N4NaO8S2 -2 Marvin 26.1 7 2026-09-22 +C13505 InChIKey REACMANCWHKJSM-DWBVFMGKSA-K Marvin 26.1 7 2026-09-22 +C13508 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +C13511 SMILE [Fe+3].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C18H33FeO21 0 Marvin 26.1 7 2026-09-22 +C13511 InChI InChI=1S/3C6H12O7.Fe/c3*7-1-2(8)3(9)4(10)5(11)6(12)13;/h3*2-5,7-11H,1H2,(H,12,13);/q;;;+3/p-3/t3*2-,3-,4+,5-;/m111./s1 C18H33FeO21 0 Marvin 26.1 7 2026-09-22 +C13511 InChIKey CZNVSLGYWMSMKE-OPDGVEILSA-K Marvin 26.1 7 2026-09-22 +C13515 SMILE O.[Rb+] H2ORb 1 Marvin 26.1 7 2026-09-22 +C13515 InChI 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C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-22 +C13524 InChI InChI=1S/C20H24ClN3S.2CH4O3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*1-5(2,3)4/h2-3,5-8,15H,4,9-14H2,1H3;2*1H3,(H,2,3,4)/p-1 C22H31ClN3O6S3 -1 Marvin 26.1 7 2026-09-22 +C13524 InChIKey BTOOUKJFDLARFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13526 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-22 +C13526 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-22 +C13526 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-22 +C13534 SMILE [Cl-].COc1c2OCOc2cc2CC[NH+](C)Cc12 C12H16ClNO3 0 Marvin 26.1 7 2026-09-22 +C13534 InChI InChI=1S/C12H15NO3.ClH/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13;/h5H,3-4,6-7H2,1-2H3;1H C12H16ClNO3 0 Marvin 26.1 7 2026-09-22 +C13534 InChIKey RIRUUBOQEZYITM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13540 SMILE [O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CC[NH+](CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1 C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-22 +C13540 InChI InChI=1S/C21H26ClN3OS.2C4H4O4/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,26H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)/p-3/b;2*2-1- C29H31ClN3O9S -3 Marvin 26.1 7 2026-09-22 +C13540 InChIKey HYYMPXVEPSKZOU-SPIKMXEPSA-K Marvin 26.1 7 2026-09-22 +C13542 SMILE O.O.OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H28O13 0 Marvin 26.1 7 2026-09-22 +C13542 InChI InChI=1S/C12H24O11.2H2O/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12;;/h4-21H,1-3H2;2*1H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-;;/m0../s1 C12H28O13 0 Marvin 26.1 7 2026-09-22 +C13542 InChIKey VAOUPFUEMFJHKI-MTURKXFLSA-N Marvin 26.1 7 2026-09-22 +C13546 SMILE [Cl-].Cc1nc(O)c(cc1-c1ccc2nccn2c1)C#N C14H10ClN4O -1 Marvin 26.1 7 2026-09-22 +C13546 InChI InChI=1S/C14H10N4O.ClH/c1-9-12(6-11(7-15)14(19)17-9)10-2-3-13-16-4-5-18(13)8-10;/h2-6,8H,1H3,(H,17,19);1H/p-1 C14H10ClN4O -1 Marvin 26.1 7 2026-09-22 +C13546 InChIKey PWTBMBAQRAOAFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13547 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](C[131I])C4=C(CC[C@H](O)C4)[C@H]3CC[C@]12C C27H45IO 0 Marvin 26.1 7 2026-09-22 +C13547 InChI InChI=1S/C27H45IO/c1-17(2)6-5-7-18(3)25-10-11-26-24-14-19(16-28)23-15-20(29)8-9-21(23)22(24)12-13-27(25,26)4/h17-20,22,24-26,29H,5-16H2,1-4H3/t18-,19+,20+,22-,24-,25-,26+,27-/m1/s1/i28+4 C27H45IO 0 Marvin 26.1 7 2026-09-22 +C13547 InChIKey QJHZPCLORSPENH-DRTKWHMQSA-N Marvin 26.1 7 2026-09-22 +C13548 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O.OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O C56H93O35 -1 Marvin 26.1 7 2026-09-22 +C13548 InChI InChI=1S/C36H60O30.C20H34O5/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h7-54H,1-6H2;12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/p-1/b;13-12+/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18?,19-,20-,21-,22-,23-,24?,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-;15-,16+,17+,19+/m10/s1 C56H93O35 -1 Marvin 26.1 7 2026-09-22 +C13548 InChIKey LYRPNNXUPAXZGU-ZODXNGBPSA-M Marvin 26.1 7 2026-09-22 +C13550 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +C13550 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C13550 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-22 +C13553 SMILE [Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CCNCS([O-])(=O)=O)NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(CCNCS([O-])(=O)=O)NC1=O)C(C)O)NC(=O)C(CC[NH2+]CS([O-])(=O)=O)NC(=O)C(NC(=O)C(CCNCS([O-])(=O)=O)[NH2+][*])C(C)O C49H91N16Na5O27RS5 3 Marvin 26.1 7 2026-09-22 +C13554 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C36H50O6 0 Marvin 26.1 7 2026-09-22 +C13554 InChI InChI=1S/C36H50O6/c1-23(2)9-7-10-24(3)11-8-12-25(4)19-32(40)42-22-31(39)36(41)18-16-29-28-14-13-26-20-27(37)15-17-34(26,5)33(28)30(38)21-35(29,36)6/h9,11,15,17,19-20,28-30,33,38,41H,7-8,10,12-14,16,18,21-22H2,1-6H3/b24-11-,25-19-/t28-,29-,30-,33+,34-,35-,36-/m0/s1 C36H50O6 0 Marvin 26.1 7 2026-09-22 +C13554 InChIKey SBQAKZYUNWNIRL-WNWSKZGLSA-N Marvin 26.1 7 2026-09-22 +C13556 SMILE [Ca++].OP([O-])([O-])=O.OP([O-])([O-])=O H2CaO8P2 -2 Marvin 26.1 7 2026-09-22 +C13556 InChI InChI=1S/Ca.2H3O4P/c;2*1-5(2,3)4/h;2*(H3,1,2,3,4)/q+2;;/p-4 H2CaO8P2 -2 Marvin 26.1 7 2026-09-22 +C13556 InChIKey YYRMJZQKEFZXMX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C13557 SMILE [K+].[O-][N+]([O-])=O KNO3 0 Marvin 26.1 7 2026-09-22 +C13557 InChI InChI=1S/K.NO3/c;2-1(3)4/q+1;-1 KNO3 0 Marvin 26.1 7 2026-09-22 +C13557 InChIKey FGIUAXJPYTZDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13558 SMILE [Na+].[Na+].OP([O-])([O-])=O HNa2O4P 0 Marvin 26.1 7 2026-09-22 +C13558 InChI InChI=1S/2Na.H3O4P/c;;1-5(2,3)4/h;;(H3,1,2,3,4)/q2*+1;/p-2 HNa2O4P 0 Marvin 26.1 7 2026-09-22 +C13558 InChIKey BNIILDVGGAEEIG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13563 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-22 +C13563 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-22 +C13563 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13569 SMILE CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)[C@@H](C)O C57H82O26 0 Marvin 26.1 7 2026-09-22 +C13569 InChI InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23-,24-,25-,26-,27+,32+,33-,35-,36-,37-,38-,39+,40+,41+,42+,46+,47-,48-,52+,53+,54+,55+,56+,57+/m1/s1 C57H82O26 0 Marvin 26.1 7 2026-09-22 +C13569 InChIKey ZYVSOIYQKUDENJ-WKSBCEQHSA-N Marvin 26.1 7 2026-09-22 +C13587 SMILE CCCCC\C=C\CCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13587 InChI InChI=1S/C88H95Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-6,9-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/b8-7+/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H88Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13587 InChIKey YMWQIYMUNZBOOV-SFRGEMKNSA-G Marvin 26.1 7 2026-09-22 +C13588 SMILE CCCCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13588 InChI InChI=1S/C88H97Cl2N9O33/c1-3-4-5-6-7-8-9-10-60(108)94-68-74(113)71(110)58(32-101)129-87(68)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-67(92-34(2)103)73(112)70(109)57(31-100)128-86)69-84(121)98-66(85(122)123)45-29-42(105)30-54(127-88-76(115)75(114)72(111)59(33-102)130-88)61(45)44-23-37(13-15-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-21-41(104)28-43(22-39)124-53-25-36(12-16-50(53)107)62(91)80(117)93-48(79(116)95-64)20-35-11-17-51(125-55)46(89)19-35/h11-19,21-30,48,57-59,62-77,86-88,100-102,104-107,109-115H,3-10,20,31-33,91H2,1-2H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/p-7/t48-,57-,58-,59-,62-,63-,64+,65-,66+,67-,68-,69+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1 C88H90Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13588 InChIKey BJNLLBUOHPVGFT-PKMGYIMSSA-G Marvin 26.1 7 2026-09-22 +C13591 SMILE [Cl-].CC(C)[NH2+]CC(O)COc1cc(C)c(OC(C)=O)c(C)c1C C17H28ClNO4 0 Marvin 26.1 7 2026-09-22 +C13591 InChI InChI=1S/C17H27NO4.ClH/c1-10(2)18-8-15(20)9-21-16-7-11(3)17(22-14(6)19)13(5)12(16)4;/h7,10,15,18,20H,8-9H2,1-6H3;1H C17H28ClNO4 0 Marvin 26.1 7 2026-09-22 +C13591 InChIKey BLWNYSZZZWQCKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13610 SMILE CCC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13610 InChI InChI=1S/C89H99Cl2N9O33/c1-4-34(2)9-7-5-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t34?,49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13610 InChIKey KSPOYQQCANXEDC-WNTLLCOUSA-G Marvin 26.1 7 2026-09-22 +C13612 SMILE CC(C)CCCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](N=C4[O-])C([O-])=N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])[C@@H]1N=C([O-])[C@H](N=C4[O-])c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H]([NH+]=C1[O-])C([O-])=O)c5)cc3Cl C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13612 InChI InChI=1S/C89H99Cl2N9O33/c1-34(2)9-7-5-4-6-8-10-61(109)95-69-75(114)72(111)59(32-102)130-88(69)133-79-56-26-41-27-57(79)127-53-18-14-39(24-48(53)91)78(132-87-68(93-35(3)104)74(113)71(110)58(31-101)129-87)70-85(122)99-67(86(123)124)46-29-43(106)30-55(128-89-77(116)76(115)73(112)60(33-103)131-89)62(46)45-23-38(13-15-50(45)107)64(82(119)100-70)97-84(121)66(41)98-83(120)65-40-21-42(105)28-44(22-40)125-54-25-37(12-16-51(54)108)63(92)81(118)94-49(80(117)96-65)20-36-11-17-52(126-56)47(90)19-36/h11-19,21-30,34,49,58-60,63-78,87-89,101-103,105-108,110-116H,4-10,20,31-33,92H2,1-3H3,(H,93,104)(H,94,118)(H,95,109)(H,96,117)(H,97,121)(H,98,120)(H,99,122)(H,100,119)(H,123,124)/p-7/t49-,58-,59-,60-,63-,64-,65+,66-,67+,68-,69-,70+,71-,72-,73-,74-,75-,76+,77+,78-,87+,88+,89+/m1/s1 C89H92Cl2N9O33 -7 Marvin 26.1 7 2026-09-22 +C13612 InChIKey FHBQKTSCJKPYIO-RLDSMAAISA-G Marvin 26.1 7 2026-09-22 +C13613 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)N=C([O-])[C@H]([NH3+])c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](N=C2[O-])C(O)=O C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-22 +C13613 InChI InChI=1S/C72H68Cl2N8O28/c1-24(85)76-55-60(93)58(91)47(22-83)108-71(55)110-63-28-5-9-42(37(74)15-28)106-46-18-30-17-45(57(46)90)105-41-8-2-25(10-36(41)73)11-38-64(96)78-52(29-12-31(86)19-33(13-29)104-43-16-26(3-7-40(43)89)50(75)65(97)77-38)67(99)80-53(30)68(100)79-51-27-4-6-39(88)34(14-27)49-35(54(70(102)103)81-69(101)56(63)82-66(51)98)20-32(87)21-44(49)107-72-62(95)61(94)59(92)48(23-84)109-72/h2-10,12-21,38,47-48,50-56,58-63,71-72,83-84,86-95H,11,22-23,75H2,1H3,(H,76,85)(H,77,97)(H,78,96)(H,79,100)(H,80,99)(H,81,101)(H,82,98)(H,102,103)/p-6/t38-,47-,48-,50-,51-,52+,53-,54+,55-,56+,58-,59-,60-,61+,62+,63-,71+,72+/m1/s1 C72H62Cl2N8O28 -6 Marvin 26.1 7 2026-09-22 +C13613 InChIKey SUFIXUDUKRJOBH-JSMFNTJWSA-H Marvin 26.1 7 2026-09-22 +C13619 SMILE O.O.O.[As+3].[As+3] H6As2O3 6 Marvin 26.1 7 2026-09-22 +C13619 InChI InChI=1S/2As.3H2O/h;;3*1H2/q2*+3;;; H6As2O3 6 Marvin 26.1 7 2026-09-22 +C13619 InChIKey QKZOLLZFOPWVEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13620 SMILE CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c([O-])c(Br)c1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-22 +C13620 InChI InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3/p-1 C15H11Br4O2 -1 Marvin 26.1 7 2026-09-22 +C13620 InChIKey VEORPZCZECFIRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13621 SMILE CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 C15H13Br3O2 0 Marvin 26.1 7 2026-09-22 +C13621 InChI InChI=1S/C15H13Br3O2/c1-15(2,8-3-4-13(19)10(16)5-8)9-6-11(17)14(20)12(18)7-9/h3-7,19-20H,1-2H3 C15H13Br3O2 0 Marvin 26.1 7 2026-09-22 +C13621 InChIKey WYBOEVJIVYIEJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13622 SMILE CC(C)(c1ccc(O)c(Br)c1)c1ccc(O)c(Br)c1 C15H14Br2O2 0 Marvin 26.1 7 2026-09-22 +C13622 InChI InChI=1S/C15H14Br2O2/c1-15(2,9-3-5-13(18)11(16)7-9)10-4-6-14(19)12(17)8-10/h3-8,18-19H,1-2H3 C15H14Br2O2 0 Marvin 26.1 7 2026-09-22 +C13622 InChIKey CKNCVRMXCLUOJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13623 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(Br)c1 C15H15BrO2 0 Marvin 26.1 7 2026-09-22 +C13623 InChI InChI=1S/C15H15BrO2/c1-15(2,10-3-6-12(17)7-4-10)11-5-8-14(18)13(16)9-11/h3-9,17-18H,1-2H3 C15H15BrO2 0 Marvin 26.1 7 2026-09-22 +C13623 InChIKey VENULINRALIKKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13624 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-22 +C13624 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-22 +C13624 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13625 SMILE CC(C)(CC(=C)c1ccc(O)cc1)c1ccc(O)cc1 C18H20O2 0 Marvin 26.1 7 2026-09-22 +C13625 InChI InChI=1S/C18H20O2/c1-13(14-4-8-16(19)9-5-14)12-18(2,3)15-6-10-17(20)11-7-15/h4-11,19-20H,1,12H2,2-3H3 C18H20O2 0 Marvin 26.1 7 2026-09-22 +C13625 InChIKey MZLYLGGRVAFGBY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13626 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)c(O)c1 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13626 InChI InChI=1S/C15H16O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16-18H,1-2H3 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13626 InChIKey YGFAMQHMUSBLBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13628 SMILE CC(C)(C1=CC(=O)C(=O)C=C1)c1ccc(O)cc1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +C13628 InChI InChI=1S/C15H14O3/c1-15(2,10-3-6-12(16)7-4-10)11-5-8-13(17)14(18)9-11/h3-9,16H,1-2H3 C15H14O3 0 Marvin 26.1 7 2026-09-22 +C13628 InChIKey NZZDOSANPOZUPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13629 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13629 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13629 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13630 SMILE CCOc1ccc2N=C3C=CC(=O)C=C3Oc2c1 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C13630 InChI InChI=1S/C14H11NO3/c1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h3-8H,2H2,1H3 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C13630 InChIKey CRCWUBLTFGOMDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13631 SMILE CC(CO)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13631 InChI InChI=1S/C15H16O3/c1-15(10-16,11-2-6-13(17)7-3-11)12-4-8-14(18)9-5-12/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-22 +C13631 InChIKey HHOUSCIEKLBSGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13632 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +C13632 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-22 +C13632 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-22 +C13633 SMILE CC(C([O-])=O)(c1ccc(O)cc1)c1ccc(O)cc1 C15H13O4 -1 Marvin 26.1 7 2026-09-22 +C13633 InChI InChI=1S/C15H14O4/c1-15(14(18)19,10-2-6-12(16)7-3-10)11-4-8-13(17)9-5-11/h2-9,16-17H,1H3,(H,18,19)/p-1 C15H13O4 -1 Marvin 26.1 7 2026-09-22 +C13633 InChIKey YWXSOBSAHZIXED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13634 SMILE OCC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O4 0 Marvin 26.1 7 2026-09-22 +C13634 InChI InChI=1S/C15H16O4/c16-10-15(19,12-3-7-14(18)8-4-12)9-11-1-5-13(17)6-2-11/h1-8,16-19H,9-10H2 C15H16O4 0 Marvin 26.1 7 2026-09-22 +C13634 InChIKey ABSPGUJLBOZTPT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13635 SMILE OCC(=O)c1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C13635 InChI InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C13635 InChIKey KLAKIAVEMQMVBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13636 SMILE CC(=O)Oc1ccc(O)cc1 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C13636 InChI InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C13636 InChIKey HBMCQTHGYMTCOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13637 SMILE CCc1ccc(O)cc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +C13637 InChI InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +C13637 InChIKey HXDOZKJGKXYMEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13638 SMILE CC(O)c1ccc(O)cc1 C8H10O2 0 Marvin 26.1 7 2026-09-22 +C13638 InChI InChI=1S/C8H10O2/c1-6(9)7-2-4-8(10)5-3-7/h2-6,9-10H,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +C13638 InChIKey PMRFBLQVGJNGLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13639 SMILE [Cl-].CC(C(O)c1ccccc1)[NH+](C)C C11H18ClNO 0 Marvin 26.1 7 2026-09-22 +C13639 InChI InChI=1S/C11H17NO.ClH/c1-9(12(2)3)11(13)10-7-5-4-6-8-10;/h4-9,11,13H,1-3H3;1H C11H18ClNO 0 Marvin 26.1 7 2026-09-22 +C13639 InChIKey NTCYWJCEOILKNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13645 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-22 +C13645 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-22 +C13645 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13646 SMILE NC(=[NH2+])NC(=[NH2+])Nc1cccc(Cl)c1 C8H12ClN5 2 Marvin 26.1 7 2026-09-22 +C13646 InChI InChI=1S/C8H10ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4H,(H6,10,11,12,13,14)/p+2 C8H12ClN5 2 Marvin 26.1 7 2026-09-22 +C13646 InChIKey DIHXJZHAIHGSAW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C13650 SMILE NC(=[NH2+])N1CCc2ccccc2C1 C10H14N3 1 Marvin 26.1 7 2026-09-22 +C13650 InChI InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)/p+1 C10H14N3 1 Marvin 26.1 7 2026-09-22 +C13650 InChIKey JWPGJSVJDAJRLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13652 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-22 +C13652 InChI InChI=1S/C16H19N3O4S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1 C16H18N3NaO4S 0 Marvin 26.1 7 2026-09-22 +C13652 InChIKey KLOHDWPABZXLGI-YWUHCJSESA-M Marvin 26.1 7 2026-09-22 +C13660 SMILE C1C[NH2+]CCN1.C1C[NH2+]CCN1.C1C[NH2+]CCN1.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C24H43N6O14 -3 Marvin 26.1 7 2026-09-22 +C13660 InChI InChI=1S/2C6H8O7.3C4H10N2/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;3*1-2-6-4-3-5-1/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);3*5-6H,1-4H2/p-3 C24H43N6O14 -3 Marvin 26.1 7 2026-09-22 +C13660 InChIKey JDDHUROHDHPVIO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C13662 SMILE NC(=[NH2+])NCCCC(N=C([O-])C1CCCN1C(=O)C1CSSCC([NH3+])C([O-])=NC(Cc2ccc(O)cc2)C([O-])=NC(Cc2ccccc2)C([O-])=NC(CCC([O-])=N)C([O-])=NC(CC([O-])=N)C([O-])=N1)C([O-])=NCC([O-])=N C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-22 +C13662 InChI InChI=1S/C46H65N15O12S2/c47-27-22-74-75-23-33(45(73)61-17-5-9-34(61)44(72)56-28(8-4-16-53-46(51)52)39(67)54-21-37(50)65)60-43(71)32(20-36(49)64)59-40(68)29(14-15-35(48)63)55-41(69)31(18-24-6-2-1-3-7-24)58-42(70)30(57-38(27)66)19-25-10-12-26(62)13-11-25/h1-3,6-7,10-13,27-34,62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H2,50,65)(H,54,67)(H,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,68)(H,60,71)(H4,51,52,53)/p-8 C46H57N15O12S2 -8 Marvin 26.1 7 2026-09-22 +C13662 InChIKey KBZOIRJILGZLEJ-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +C13664 SMILE C[N+](C)(C)CCc1c[nH]c2ccc(O)cc12 C13H19N2O 1 Marvin 26.1 7 2026-09-22 +C13664 InChI InChI=1S/C13H18N2O/c1-15(2,3)7-6-10-9-14-13-5-4-11(16)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3/p+1 C13H19N2O 1 Marvin 26.1 7 2026-09-22 +C13664 InChIKey HIYGARYIJIZXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13665 SMILE Cc1[nH]c2ccc(O)cc2c1CC[NH3+] C11H15N2O 1 Marvin 26.1 7 2026-09-22 +C13665 InChI InChI=1S/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +C13665 InChIKey WYWNEDARFVJQSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13666 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 C17H21N2O2 1 Marvin 26.1 7 2026-09-22 +C13666 InChI InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/p+1/t11-,12+,13+ C17H21N2O2 1 Marvin 26.1 7 2026-09-22 +C13666 InChIKey ZNRGQMMCGHDTEI-ITGUQSILSA-O Marvin 26.1 7 2026-09-22 +C13667 SMILE NS(=O)(=O)c1cccc2c1c(cc1nc(O)c(O)nc21)[N+]([O-])=O C12H8N4O6S 0 Marvin 26.1 7 2026-09-22 +C13667 InChI InChI=1S/C12H8N4O6S/c13-23(21,22)8-3-1-2-5-9(8)7(16(19)20)4-6-10(5)15-12(18)11(17)14-6/h1-4H,(H,14,17)(H,15,18)(H2,13,21,22) C12H8N4O6S 0 Marvin 26.1 7 2026-09-22 +C13667 InChIKey UQNAFPHGVPVTAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13668 SMILE Oc1nc2cc(C#N)c(cc2nc1O)[N+]([O-])=O C9H4N4O4 0 Marvin 26.1 7 2026-09-22 +C13668 InChI InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15) C9H4N4O4 0 Marvin 26.1 7 2026-09-22 +C13668 InChIKey RPXVIAFEQBNEAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13670 SMILE C[C@@H]1Cc2cc3OCOc3cc2C(=NN1C(C)=O)c1ccc(N)cc1 C19H19N3O3 0 Marvin 26.1 7 2026-09-22 +C13670 InChI InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1 C19H19N3O3 0 Marvin 26.1 7 2026-09-22 +C13670 InChIKey JACAAXNEHGBPOQ-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +C13671 SMILE [NH3+][C@@H](CN1C=C(F)C([O-])=NC1=O)C([O-])=O C7H7FN3O4 -1 Marvin 26.1 7 2026-09-22 +C13671 InChI InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/p-1/t4-/m0/s1 C7H7FN3O4 -1 Marvin 26.1 7 2026-09-22 +C13671 InChIKey DBWPFHJYSTVBCZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +C13672 SMILE Cc1onc([O-])c1CC([NH3+])C([O-])=O C7H9N2O4 -1 Marvin 26.1 7 2026-09-22 +C13672 InChI InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/p-1 C7H9N2O4 -1 Marvin 26.1 7 2026-09-22 +C13672 InChIKey UUDAMDVQRQNNHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13673 SMILE Cc1onc(C([O-])=O)c1C[C@H]([NH3+])C([O-])=O C8H9N2O5 -1 Marvin 26.1 7 2026-09-22 +C13673 InChI InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m0/s1 C8H9N2O5 -1 Marvin 26.1 7 2026-09-22 +C13673 InChIKey JDNMYUBSFDGCSX-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +C13674 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])Cc1cccc2ccccc12 C22H36N4O 2 Marvin 26.1 7 2026-09-22 +C13674 InChI InChI=1S/C22H34N4O/c23-12-6-15-24-13-3-4-14-25-16-7-17-26-22(27)18-20-10-5-9-19-8-1-2-11-21(19)20/h1-2,5,8-11,24-25H,3-4,6-7,12-18,23H2,(H,26,27)/p+2 C22H36N4O 2 Marvin 26.1 7 2026-09-22 +C13674 InChIKey ZUINPPQIQARTKX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C13675 SMILE O=C(N1CCCCC1)c1ccc2nccnc2c1 C14H15N3O 0 Marvin 26.1 7 2026-09-22 +C13675 InChI InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 C14H15N3O 0 Marvin 26.1 7 2026-09-22 +C13675 InChIKey ANDGGVOPIJEHOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13676 SMILE CC(C)S(=O)(=O)NCC(C)c1ccc(NC(=O)c2ccccc2)cc1 C19H24N2O3S 0 Marvin 26.1 7 2026-09-22 +C13676 InChI InChI=1S/C19H24N2O3S/c1-14(2)25(23,24)20-13-15(3)16-9-11-18(12-10-16)21-19(22)17-7-5-4-6-8-17/h4-12,14-15,20H,13H2,1-3H3,(H,21,22) C19H24N2O3S 0 Marvin 26.1 7 2026-09-22 +C13676 InChIKey SQLIWPPPMPRBNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13677 SMILE [I-].C[N+](C)(C)Cc1ccc(cc1)N1C(=O)C=CC1=O C14H17IN2O2 0 Marvin 26.1 7 2026-09-22 +C13677 InChI InChI=1S/C14H17N2O2.HI/c1-16(2,3)10-11-4-6-12(7-5-11)15-13(17)8-9-14(15)18;/h4-9H,10H2,1-3H3;1H/q+1;/p-1 C14H17IN2O2 0 Marvin 26.1 7 2026-09-22 +C13677 InChIKey CYQZRTCPSJCHIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13678 SMILE [I-].C[N+](C)(C)c1ccc(cc1)N1C(=O)C=CC1=O C13H15IN2O2 0 Marvin 26.1 7 2026-09-22 +C13678 InChI InChI=1S/C13H15N2O2.HI/c1-15(2,3)11-6-4-10(5-7-11)14-12(16)8-9-13(14)17;/h4-9H,1-3H3;1H/q+1;/p-1 C13H15IN2O2 0 Marvin 26.1 7 2026-09-22 +C13678 InChIKey BFXYMHXQRLNFAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13679 SMILE [Cl-].[Cl-].N#[N+]N=C1C=CC[N+](CCCCCCCCCC[N+]2=CC(C=CC2)=N[N+]#N)=C1 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-22 +C13679 InChI InChI=1S/C20H30N8.2ClH/c21-25-23-19-11-9-15-27(17-19)13-7-5-3-1-2-4-6-8-14-28-16-10-12-20(18-28)24-26-22;;/h9-12,17-18H,1-8,13-16H2;2*1H/q+4;;/p-2 C20H30Cl2N8 2 Marvin 26.1 7 2026-09-22 +C13679 InChIKey YJXNCLFFJGCZAU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C13680 SMILE CC(=O)O[C@H]1C[C@@H](Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)[C@@]11O[C@H]21)C(C)=C C22H24O8 0 Marvin 26.1 7 2026-09-22 +C13680 InChI InChI=1S/C22H24O8/c1-10(2)12-5-14-13(9-23)6-15(27-14)18-21(4,29-18)8-16-19-22(30-19,20(25)28-16)17(7-12)26-11(3)24/h6,9,12,16-19H,1,5,7-8H2,2-4H3/t12-,16-,17+,18+,19-,21-,22-/m1/s1 C22H24O8 0 Marvin 26.1 7 2026-09-22 +C13680 InChIKey KGRIGHVGXOOCOY-ALYDTWDZSA-N Marvin 26.1 7 2026-09-22 +C13681 SMILE F[B-](F)(F)F.CN(C)c1ccc(cc1)[N+]#N C8H10BF4N3 0 Marvin 26.1 7 2026-09-22 +C13681 InChI InChI=1S/C8H10N3.BF4/c1-11(2)8-5-3-7(10-9)4-6-8;2-1(3,4)5/h3-6H,1-2H3;/q+1;-1 C8H10BF4N3 0 Marvin 26.1 7 2026-09-22 +C13681 InChIKey KLSVPEXDCDPIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13682 SMILE CO[C@H]1CC=C2CC[NH+]3CCC4=C(CC(=O)OC4)[C@]23C1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C13682 InChI InChI=1S/C16H21NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2,13H,3-10H2,1H3/p+1/t13-,16-/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +C13682 InChIKey ALSKYCOJJPXPFS-BBRMVZONSA-O Marvin 26.1 7 2026-09-22 +C13683 SMILE O[C@H]1CCC[C@]2(CCC[C@@H](C\C=C\C#C)[NH2+]2)[C@@H]1\C=C\C#C C19H26NO 1 Marvin 26.1 7 2026-09-22 +C13683 InChI InChI=1S/C19H25NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h1-2,5-7,12,16-18,20-21H,8-11,13-15H2/p+1/b7-5+,12-6+/t16-,17-,18+,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-22 +C13683 InChIKey JBRYWENFVHQBGY-GFSCOHCQSA-O Marvin 26.1 7 2026-09-22 +C13684 SMILE [Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-22 +C13684 InChI InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/p-1/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1 C18H33Cl2N2O5S -1 Marvin 26.1 7 2026-09-22 +C13684 InChIKey AUODDLQVRAJAJM-XJQDNNTCSA-M Marvin 26.1 7 2026-09-22 +C13687 SMILE CC#CC#CC#C\C=C\[C@@H]1OCCC[C@H]1O C14H14O2 0 Marvin 26.1 7 2026-09-22 +C13687 InChI InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-11-14-13(15)10-9-12-16-14/h8,11,13-15H,9-10,12H2,1H3/b11-8+/t13-,14+/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C13687 InChIKey WFJPISZWZQHNLX-GELOPOQCSA-N Marvin 26.1 7 2026-09-22 +C13688 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-22 +C13688 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-22 +C13688 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13689 SMILE [Cl-].[O-]S(=O)(=O)c1ccccc1[N+]#N C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-22 +C13689 InChI InChI=1S/C6H4N2O3S.ClH/c7-8-5-3-1-2-4-6(5)12(9,10)11;/h1-4H;1H/p-1 C6H4ClN2O3S -1 Marvin 26.1 7 2026-09-22 +C13689 InChIKey VVIIRGAZGBCWCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13690 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +C13690 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +C13690 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13691 SMILE [NH3+]CCc1ccc(OS([O-])(=O)=O)c(O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +C13691 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-8(7(10)5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +C13691 InChIKey DEKNNWJXAQTLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13692 SMILE C1CCc2nnnn2CC1 C6H10N4 0 Marvin 26.1 7 2026-09-22 +C13692 InChI InChI=1S/C6H10N4/c1-2-4-6-7-8-9-10(6)5-3-1/h1-5H2 C6H10N4 0 Marvin 26.1 7 2026-09-22 +C13692 InChIKey CWRVKFFCRWGWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13693 SMILE [O-]c1noc2C[NH2+]CCc12 C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +C13693 InChI InChI=1S/C6H8N2O2/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +C13693 InChIKey ZXRVKCBLGJOCEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13694 SMILE [O-]C(=O)C1=CC[NH2+]CC1 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C13694 InChI InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9) C6H9NO2 0 Marvin 26.1 7 2026-09-22 +C13694 InChIKey KRVDMABBKYMBHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13695 SMILE NC(=[NH2+])S\C=C/C([O-])=O C4H6N2O2S 0 Marvin 26.1 7 2026-09-22 +C13695 InChI InChI=1S/C4H6N2O2S/c5-4(6)9-2-1-3(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1- C4H6N2O2S 0 Marvin 26.1 7 2026-09-22 +C13695 InChIKey QEYNZJBVNYDZKZ-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +C13696 SMILE [NH3+][C@@H]1CC[C@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C13696 InChI InChI=1S/C6H11NO2/c7-5-2-1-4(3-5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +C13696 InChIKey MLLSSTJTARJLHK-RFZPGFLSSA-N Marvin 26.1 7 2026-09-22 +C13697 SMILE [O-]C(=O)c1ccccc1Nc1ccccc1 C13H10NO2 -1 Marvin 26.1 7 2026-09-22 +C13697 InChI InChI=1S/C13H11NO2/c15-13(16)11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,14H,(H,15,16)/p-1 C13H10NO2 -1 Marvin 26.1 7 2026-09-22 +C13697 InChIKey ZWJINEZUASEZBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13698 SMILE [O-]C(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-22 +C13698 InChI InChI=1S/C13H9F3N2O2/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h1-7H,(H,17,18)(H,19,20)/p-1 C13H8F3N2O2 -1 Marvin 26.1 7 2026-09-22 +C13698 InChIKey JZFPYUNJRRFVQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13699 SMILE [O-]C(=O)c1c2ccccc2cc2ccccc12 C15H9O2 -1 Marvin 26.1 7 2026-09-22 +C13699 InChI InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)/p-1 C15H9O2 -1 Marvin 26.1 7 2026-09-22 +C13699 InChIKey XGWFJBFNAQHLEF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13700 SMILE CC(C)(Oc1ccc(Cl)cc1)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C13700 InChI InChI=1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)/p-1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C13700 InChIKey TXCGAZHTZHNUAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13701 SMILE CC(Oc1ccc(Cl)cc1)C([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-22 +C13701 InChI InChI=1S/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-22 +C13701 InChIKey DKHJWWRYTONYHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13702 SMILE CC([O-])=[NH+]c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)N=C=S)c(c1)S([O-])(=O)=O C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-22 +C13702 InChI InChI=1S/C17H14N2O7S3/c1-11(20)19-15-7-5-13(17(9-15)29(24,25)26)3-2-12-4-6-14(18-10-27)8-16(12)28(21,22)23/h2-9H,1H3,(H,19,20)(H,21,22,23)(H,24,25,26)/p-2/b3-2+ C17H12N2O7S3 -2 Marvin 26.1 7 2026-09-22 +C13702 InChIKey YJCCSLGGODRWKK-NSCUHMNNSA-L Marvin 26.1 7 2026-09-22 +C13703 SMILE C[C@]1(Cc2cc(OCC([O-])=O)c(Cl)c(Cl)c2C1=O)C1CCCC1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C13703 InChI InChI=1S/C17H18Cl2O4/c1-17(10-4-2-3-5-10)7-9-6-11(23-8-12(20)21)14(18)15(19)13(9)16(17)22/h6,10H,2-5,7-8H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C17H17Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C13703 InChIKey RNOJGTHBMJBOSP-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +C13704 SMILE COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)S([O-])(=O)=O)c5OC)S([O-])(=O)=O)c4OC)S([O-])(=O)=O)c3OC)S([O-])(=O)=O C32H28O16S4 -4 Marvin 26.1 7 2026-09-22 +C13704 InChI InChI=1S/C32H32O16S4/c1-45-29-17-5-19-11-26(50(36,37)38)13-21(30(19)46-2)7-23-15-28(52(42,43)44)16-24(32(23)48-4)8-22-14-27(51(39,40)41)12-20(31(22)47-3)6-18(29)10-25(9-17)49(33,34)35/h9-16H,5-8H2,1-4H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/p-4 C32H28O16S4 -4 Marvin 26.1 7 2026-09-22 +C13704 InChIKey MAEQQHLPBNHRBX-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C13705 SMILE [O-]C(=O)c1cc(ccc1NCCCc1ccccc1)[N+]([O-])=O C16H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C13705 InChI InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)/p-1 C16H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C13705 InChIKey WBSMIPAMAXNXFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13706 SMILE [O-][N+](=O)c1ccc(\C=C\c2ccc(cc2S([O-])(=O)=O)[N+]([O-])=O)c(c1)S([O-])(=O)=O C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-22 +C13706 InChI InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/p-2/b2-1+ C14H8N2O10S2 -2 Marvin 26.1 7 2026-09-22 +C13706 InChIKey UETHPMGVZHBAFB-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +C13707 SMILE CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC([O-])=O)O1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-22 +C13707 InChI InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/p-1/t14-,15-,17-,20-/m1/s1 C20H31F2O5 -1 Marvin 26.1 7 2026-09-22 +C13707 InChIKey WGFOBBZOWHGYQH-MXHNKVEKSA-M Marvin 26.1 7 2026-09-22 +C13708 SMILE CC(C)CN1c2[nH]cnc2C(=O)N(C)C1=O C10H14N4O2 0 Marvin 26.1 7 2026-09-22 +C13708 InChI InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) C10H14N4O2 0 Marvin 26.1 7 2026-09-22 +C13708 InChIKey APIXJSLKIYYUKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13709 SMILE CCCN1c2[nH]c(nc2C(=O)N(CCC)C1=O)C1CCCC1 C16H24N4O2 0 Marvin 26.1 7 2026-09-22 +C13709 InChI InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18) C16H24N4O2 0 Marvin 26.1 7 2026-09-22 +C13709 InChIKey FFBDFADSZUINTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13710 SMILE [O-]c1cc(on1)C1CC[NH2+]CC1 C8H12N2O2 0 Marvin 26.1 7 2026-09-22 +C13710 InChI InChI=1S/C8H12N2O2/c11-8-5-7(12-10-8)6-1-3-9-4-2-6/h5-6,9H,1-4H2,(H,10,11) C8H12N2O2 0 Marvin 26.1 7 2026-09-22 +C13710 InChIKey YYOYGSTYWVHCJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13711 SMILE [O-]c1nsc2C[NH2+]CCc12 C6H8N2OS 0 Marvin 26.1 7 2026-09-22 +C13711 InChI InChI=1S/C6H8N2OS/c9-6-4-1-2-7-3-5(4)10-8-6/h7H,1-3H2,(H,8,9) C6H8N2OS 0 Marvin 26.1 7 2026-09-22 +C13711 InChIKey DZYJTJJQGHXSFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13712 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +C13712 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C13712 InChIKey AURFZBICLPNKBZ-SYBPFIFISA-N Marvin 26.1 7 2026-09-22 +C13713 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H34O3 0 Marvin 26.1 7 2026-09-22 +C13713 InChI InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 C21H34O3 0 Marvin 26.1 7 2026-09-22 +C13713 InChIKey CYKYBWRSLLXBOW-GDYGHMJCSA-N Marvin 26.1 7 2026-09-22 +C13714 SMILE CCC1(C)CCOC1=O C7H12O2 0 Marvin 26.1 7 2026-09-22 +C13714 InChI InChI=1S/C7H12O2/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-22 +C13714 InChIKey DRTXQTMTWPIHLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13715 SMILE CC(C)C1=Cc2ccc3c(CCCC3(C)C)c2C(=O)C1=O C19H22O2 0 Marvin 26.1 7 2026-09-22 +C13715 InChI InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3 C19H22O2 0 Marvin 26.1 7 2026-09-22 +C13715 InChIKey FEFAIBOZOKSLJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13716 SMILE CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C C15H17N3O3S 0 Marvin 26.1 7 2026-09-22 +C13716 InChI InChI=1S/C15H17N3O3S/c1-15(2,3)21-14(20)11-10-7-17(4)13(19)12-9(5-6-22-12)18(10)8-16-11/h5-6,8H,7H2,1-4H3 C15H17N3O3S 0 Marvin 26.1 7 2026-09-22 +C13716 InChIKey ZIGMMUKDYCABPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13717 SMILE CCC1(C)COC(=O)C1 C7H12O2 0 Marvin 26.1 7 2026-09-22 +C13717 InChI InChI=1S/C7H12O2/c1-3-7(2)4-6(8)9-5-7/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-22 +C13717 InChIKey CHDAMWZEYINXCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13718 SMILE ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-22 +C13718 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11- C12H8Cl6O 0 Marvin 26.1 7 2026-09-22 +C13718 InChIKey DFBKLUNHFCTMDC-PICURKEMSA-N Marvin 26.1 7 2026-09-22 +C13719 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)C(=O)c1cccs1 C14H11N3O3S 0 Marvin 26.1 7 2026-09-22 +C13719 InChI InChI=1S/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19) C14H11N3O3S 0 Marvin 26.1 7 2026-09-22 +C13719 InChIKey KYRVNWMVYQXFEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13720 SMILE CCC1(C)CCSC1=O C7H12OS 0 Marvin 26.1 7 2026-09-22 +C13720 InChI InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3 C7H12OS 0 Marvin 26.1 7 2026-09-22 +C13720 InChIKey PSYRIJIIQVMBLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13721 SMILE [Na+].N#C[B-](c1ccccc1)(c1ccccc1)c1ccccc1 C19H15BNNa 0 Marvin 26.1 7 2026-09-22 +C13721 InChI InChI=1S/C19H15BN.Na/c21-16-20(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H;/q-1;+1 C19H15BNNa 0 Marvin 26.1 7 2026-09-22 +C13721 InChIKey QNLQNWKYDWFECJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13722 SMILE CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-22 +C13722 InChI InChI=1S/C18H28N5O19P3/c1-6(25)36-3-8-12(40-43(27,28)29)13(41-44(30,31)32)10(26)18(38-8)39-11-7(2-24)37-17(14(11)42-45(33,34)35)23-5-22-9-15(19)20-4-21-16(9)23/h4-5,7-8,10-14,17-18,24,26H,2-3H2,1H3,(H2,19,20,21)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)/p-5/t7-,8-,10-,11-,12-,13-,14-,17-,18-/m1/s1 C18H23N5O19P3 -5 Marvin 26.1 7 2026-09-22 +C13722 InChIKey ZYMMXLQDBUGSID-WKGHCRPTSA-I Marvin 26.1 7 2026-09-22 +C13725 SMILE [Na+].CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S([O-])(=O)=O C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-22 +C13725 InChI InChI=1S/C27H32N2O6S2.Na/c1-5-28(6-2)22-13-9-20(10-14-22)27(21-11-15-23(16-12-21)29(7-3)8-4)25-18-17-24(36(30,31)32)19-26(25)37(33,34)35;/h9-19H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H31N2NaO6S2 0 Marvin 26.1 7 2026-09-22 +C13725 InChIKey SJEYSFABYSGQBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13727 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]2O)[C@H]1OP([O-])([O-])=O C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-22 +C13727 InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-12(39-42(31,32)33)9(5(1-22)34-15)36-16-8(24)11(38-41(28,29)30)10(6(2-23)35-16)37-40(25,26)27/h3-6,8-12,15-16,22-24H,1-2H2,(H2,17,18,19)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)/p-5/t5-,6-,8-,9-,10-,11-,12-,15-,16-/m1/s1 C16H21N5O18P3 -5 Marvin 26.1 7 2026-09-22 +C13727 InChIKey RENVITLQVBEFDT-MZQFDOALSA-I Marvin 26.1 7 2026-09-22 +C13728 SMILE [NH2+]=C1C=CNC=C1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +C13728 InChI InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +C13728 InChIKey NUKYPUAOHBNCPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13729 SMILE O.CC(NC(=NC#N)N=C1C=CNC=C1)C(C)(C)C C13H21N5O 0 Marvin 26.1 7 2026-09-22 +C13729 InChI InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 C13H21N5O 0 Marvin 26.1 7 2026-09-22 +C13729 InChIKey AFJCNBBHEVLGCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13730 SMILE [O-]C(=O)[C@@H]1C[C@H]2C[C@@H](Cc3ccc(cc3)C([O-])=O)CC[C@H]2C[NH2+]1 C18H22NO4 -1 Marvin 26.1 7 2026-09-22 +C13730 InChI InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/t12-,14+,15-,16+/m1/s1 C18H22NO4 -1 Marvin 26.1 7 2026-09-22 +C13730 InChIKey YVMADKYPKNLVGU-BVUBDWEXSA-M Marvin 26.1 7 2026-09-22 +C13731 SMILE ONC1=C2C=C(C3=C(CCCC3)C2=NC1=O)[N+]([O-])=O C12H11N3O4 0 Marvin 26.1 7 2026-09-22 +C13731 InChI InChI=1S/C12H11N3O4/c16-12-11(14-17)8-5-9(15(18)19)6-3-1-2-4-7(6)10(8)13-12/h5,17H,1-4H2,(H,13,14,16) C12H11N3O4 0 Marvin 26.1 7 2026-09-22 +C13731 InChIKey SCDBMLHUXJBJSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13732 SMILE C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +C13732 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +C13732 InChIKey VZFRNCSOCOPNDB-AOKDLOFSSA-L Marvin 26.1 7 2026-09-22 +C13733 SMILE CC(C)(C)c1onc([O-])c1C[C@H]([NH3+])C([O-])=O C10H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C13733 InChI InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/p-1/t6-/m0/s1 C10H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C13733 InChIKey PIXJURSCCVBKRF-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C13734 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +C13734 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +C13734 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13735 SMILE OP([O-])(=O)C[C@@H]1CC[NH2+][C@@H](C1)C([O-])=O C7H13NO5P -1 Marvin 26.1 7 2026-09-22 +C13735 InChI InChI=1S/C7H14NO5P/c9-7(10)6-3-5(1-2-8-6)4-14(11,12)13/h5-6,8H,1-4H2,(H,9,10)(H2,11,12,13)/p-1/t5-,6+/m1/s1 C7H13NO5P -1 Marvin 26.1 7 2026-09-22 +C13735 InChIKey LPMRCCNDNGONCD-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +C13736 SMILE CC12CC3CC(C)(C1)CC([NH3+])(C3)C2 C12H22N 1 Marvin 26.1 7 2026-09-22 +C13736 InChI InChI=1S/C12H21N/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8,13H2,1-2H3/p+1 C12H22N 1 Marvin 26.1 7 2026-09-22 +C13736 InChIKey BUGYDGFZZOZRHP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13737 SMILE C[C@]12N[C@H](Cc3ccccc13)c1ccccc21 C16H15N 0 Marvin 26.1 7 2026-09-22 +C13737 InChI InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1 C16H15N 0 Marvin 26.1 7 2026-09-22 +C13737 InChIKey LBOJYSIDWZQNJS-CVEARBPZSA-N Marvin 26.1 7 2026-09-22 +C13738 SMILE [NH3+]C(C([O-])=O)c1nn[n-]n1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-22 +C13738 InChI InChI=1S/C3H5N5O2/c4-1(3(9)10)2-5-7-8-6-2/h1H,4H2,(H2,5,6,7,8,9,10)/p-1 C3H4N5O2 -1 Marvin 26.1 7 2026-09-22 +C13738 InChIKey UVJUMJAIELWIIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13739 SMILE Cc1onc([O-])c1[C@@H]([NH3+])C([O-])=O C6H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C13739 InChI InChI=1S/C6H8N2O4/c1-2-3(4(7)6(10)11)5(9)8-12-2/h4H,7H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C13739 InChIKey XIHYCWZNHQMZSX-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C13740 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-22 +C13740 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/p-2/t5-,7-,8-,11-/m1/s1 C11H16N5O12P3 -2 Marvin 26.1 7 2026-09-22 +C13740 InChIKey CAWZRIXWFRFUQB-IOSLPCCCSA-L Marvin 26.1 7 2026-09-22 +C13741 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)CP(O)([O-])=O)[C@@H](O)[C@H]1O C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-22 +C13741 InChI InChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-31(24,25)28-30(22,23)4-29(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-22 +C13741 InChIKey UFZTZBNSLXELAL-IOSLPCCCSA-K Marvin 26.1 7 2026-09-22 +C13742 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-22 +C13742 InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-22 +C13742 InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C13743 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-22 +C13743 InChI InChI=1S/C10H15N5O9P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(23-10)1-22-25(18,19)24-26(20,21)27/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H2,20,21,27)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O9P2S -2 Marvin 26.1 7 2026-09-22 +C13743 InChIKey HCIKUKNAJRJFOW-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +C13744 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-22 +C13744 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-22 +C13744 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-22 +C13745 SMILE Cc1nc(\N=N\c2ccc(cc2S([O-])(=O)=O)S([O-])(=O)=O)c(COP([O-])([O-])=O)c(C=O)c1[O-] C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-22 +C13745 InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-5/b17-16+ C14H9N3O12PS2 -5 Marvin 26.1 7 2026-09-22 +C13745 InChIKey PNFZSRRRZNXSMF-WUKNDPDISA-I Marvin 26.1 7 2026-09-22 +C13746 SMILE Nc1c(cc(Nc2ccc(N=C3NC(=Nc4cccc(c4)S([O-])(=O)=O)N=C(Cl)[N-]3)c(c2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +C13746 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-9-8-14(11-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +C13746 InChIKey MFDCWJYWQACXKZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C13747 SMILE CN1C([O-])=Nc2ncn(C)c2C1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C13747 InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C13747 InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13748 SMILE Cn1c2c[nH+]ccc2c2c(Br)c([O-])c(Br)cc12 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-22 +C13748 InChI InChI=1S/C12H8Br2N2O/c1-16-8-4-7(13)12(17)11(14)10(8)6-2-3-15-5-9(6)16/h2-5,17H,1H3 C12H8Br2N2O 0 Marvin 26.1 7 2026-09-22 +C13748 InChIKey BFWFPORISPXHAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13749 SMILE COc1cc(ccc1-c1nc2cccnc2[nH]1)S(C)=O C14H13N3O2S 0 Marvin 26.1 7 2026-09-22 +C13749 InChI InChI=1S/C14H13N3O2S/c1-19-12-8-9(20(2)18)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17) C14H13N3O2S 0 Marvin 26.1 7 2026-09-22 +C13749 InChIKey XMFCOYRWYYXZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13750 SMILE C[C@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCC[NH+](C)C[C@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4 C31H43N2O6 1 Marvin 26.1 7 2026-09-22 +C13750 InChI InChI=1S/C31H42N2O6/c1-18-16-32-19(2)25(18)26(35)38-20(3)22-8-9-30-23-7-6-21-14-29(36)11-10-27(21,4)31(23,39-29)24(34)15-28(22,30)17-33(5)12-13-37-30/h7-8,16,20-21,24,32,34,36H,6,9-15,17H2,1-5H3/p+1/t20-,21+,24+,27-,28-,29-,30-,31-/m0/s1 C31H43N2O6 1 Marvin 26.1 7 2026-09-22 +C13750 InChIKey ISNYUQWBWALXEY-KQSRDXMQSA-O Marvin 26.1 7 2026-09-22 +C13751 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])NCc1ccccc1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-22 +C13751 InChI InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)/p+1 C13H15ClN7O 1 Marvin 26.1 7 2026-09-22 +C13751 InChIKey KXDROGADUISDGY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13752 SMILE Nc1nc(N)c(nc1Cl)C(O)=NC(=[NH2+])Nc1ccccc1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-22 +C13752 InChI InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/p+1 C12H13ClN7O 1 Marvin 26.1 7 2026-09-22 +C13752 InChIKey NIOHELZQFBGCEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13753 SMILE CN(C)C(=[NH2+])N=C([O-])c1nc(Cl)c(N)nc1N C8H12ClN7O 0 Marvin 26.1 7 2026-09-22 +C13753 InChI InChI=1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17) C8H12ClN7O 0 Marvin 26.1 7 2026-09-22 +C13753 InChIKey AZRZBCASYOBNKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13756 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-22 +C13756 InChI InChI=1S/C19H17Cl2N3O5S.Na.H2O/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H17Cl2N3NaO6S -1 Marvin 26.1 7 2026-09-22 +C13756 InChIKey SIGZQNJITOWQEF-VICXVTCVSA-L Marvin 26.1 7 2026-09-22 +C13757 SMILE OC1(O)CCN2C(=[NH2+])N[C@@H](COC([O-])=N)[C@@H]3NC(=[NH2+])N[C@@]123 C10H18N7O4 1 Marvin 26.1 7 2026-09-22 +C13757 InChI InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/p+1/t4-,5-,10-/m0/s1 C10H18N7O4 1 Marvin 26.1 7 2026-09-22 +C13757 InChIKey RPQXVSUAYFXFJA-HGRQIUPRSA-O Marvin 26.1 7 2026-09-22 +C13758 SMILE COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1C(F)(F)F)[N+]([O-])=O C16H15F3N2O4 0 Marvin 26.1 7 2026-09-22 +C13758 InChI InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3 C16H15F3N2O4 0 Marvin 26.1 7 2026-09-22 +C13758 InChIKey ZFLWDHHVRRZMEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13759 SMILE COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1Cc1ccccc1 C22H21NO3 0 Marvin 26.1 7 2026-09-22 +C13759 InChI InChI=1S/C22H21NO3/c1-14-19(20(15(2)23-14)22(25)26-3)21(24)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,23H,13H2,1-3H3 C22H21NO3 0 Marvin 26.1 7 2026-09-22 +C13759 InChIKey MDMWHKZANMNXTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13760 SMILE CC1=C(C(C(C([O-])=[NH+]c2ccccc2)=C(C)N1)c1ccccc1Cl)C(=O)OCCc1ccccn1 C28H26ClN3O3 0 Marvin 26.1 7 2026-09-22 +C13760 InChI InChI=1S/C28H26ClN3O3/c1-18-24(27(33)32-21-11-4-3-5-12-21)26(22-13-6-7-14-23(22)29)25(19(2)31-18)28(34)35-17-15-20-10-8-9-16-30-20/h3-14,16,26,31H,15,17H2,1-2H3,(H,32,33) C28H26ClN3O3 0 Marvin 26.1 7 2026-09-22 +C13760 InChIKey YGKDFWHVQNDMLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13761 SMILE CCOC(=O)C1=C(C)NC2=C(C1c1ccccc1OC(F)F)C(=O)OC2 C18H17F2NO5 0 Marvin 26.1 7 2026-09-22 +C13761 InChI InChI=1S/C18H17F2NO5/c1-3-24-16(22)13-9(2)21-11-8-25-17(23)15(11)14(13)10-6-4-5-7-12(10)26-18(19)20/h4-7,14,18,21H,3,8H2,1-2H3 C18H17F2NO5 0 Marvin 26.1 7 2026-09-22 +C13761 InChIKey CBPBJKQTVKFOOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13762 SMILE CC(C)OC(=O)C1=C(C)NC(C)=C([C@H]1c1cccc2nonc12)[N+]([O-])=O C17H18N4O5 0 Marvin 26.1 7 2026-09-22 +C13762 InChI InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3/t14-/m0/s1 C17H18N4O5 0 Marvin 26.1 7 2026-09-22 +C13762 InChIKey LYFZEFDZKPJBJK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C13763 SMILE COc1cccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)c1 C26H37N2O3 1 Marvin 26.1 7 2026-09-22 +C13763 InChI InChI=1S/C26H36N2O3/c1-20(2)26(19-27,22-11-12-24(30-5)25(18-22)31-6)14-8-15-28(3)16-13-21-9-7-10-23(17-21)29-4/h7,9-12,17-18,20H,8,13-16H2,1-6H3/p+1 C26H37N2O3 1 Marvin 26.1 7 2026-09-22 +C13763 InChIKey VMVKIDPOEOLUFS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13764 SMILE COc1ccc(CC[NH+](C)CCCC(C#N)(C(C)C)c2cc(OC)c(OC)c(OC)c2)cc1OC C28H41N2O5 1 Marvin 26.1 7 2026-09-22 +C13764 InChI InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3/p+1 C28H41N2O5 1 Marvin 26.1 7 2026-09-22 +C13764 InChIKey XQLWNAFCTODIRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13765 SMILE COc1ccc(CC[NH+](C)CCCC2(c3ccc(OC)c(OC)c3)S(=O)(=O)CCCS2(=O)=O)cc1OC C26H38NO8S2 1 Marvin 26.1 7 2026-09-22 +C13765 InChI InChI=1S/C26H37NO8S2/c1-27(15-12-20-8-10-22(32-2)24(18-20)34-4)14-6-13-26(36(28,29)16-7-17-37(26,30)31)21-9-11-23(33-3)25(19-21)35-5/h8-11,18-19H,6-7,12-17H2,1-5H3/p+1 C26H38NO8S2 1 Marvin 26.1 7 2026-09-22 +C13765 InChIKey ZROUQTNYPCANTN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13766 SMILE CC(C)C(CCC[NH+](C)CCc1ccccc1)(C#N)c1ccccc1 C23H31N2 1 Marvin 26.1 7 2026-09-22 +C13766 InChI InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1 C23H31N2 1 Marvin 26.1 7 2026-09-22 +C13766 InChIKey DWAWDSVKAUWFHC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13767 SMILE CCOc1c2OC(=O)C=Cc2c(OCC)c2ccoc12 C15H14O5 0 Marvin 26.1 7 2026-09-22 +C13767 InChI InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3 C15H14O5 0 Marvin 26.1 7 2026-09-22 +C13767 InChIKey XZJRLHJHYQCJTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13768 SMILE [O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O.CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC[NH3+])NC(=O)C(CCNC(=O)C(NC(=O)C(CC[NH3+])NC(=O)C(CC[NH3+])NC1=O)C(C)O)NC(=O)C(CC[NH3+])NC(=O)C(NC(=O)C(CC[NH3+])NC(=O)CCCCC(C)C[*])C(C)O C104H204N32O46R2S5 0 Marvin 26.1 7 2026-09-22 +C13769 SMILE CCc1cccc2cc(oc12)C(O)C[NH2+]C(C)(C)C C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C13769 InChI InChI=1S/C16H23NO2/c1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h6-9,13,17-18H,5,10H2,1-4H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C13769 InChIKey SSEBTPPFLLCUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13771 SMILE OC(=NCCc1ccccn1)c1ccccc1-c1ccccc1CN=C([O-])OCc1ccccc1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-22 +C13771 InChI InChI=1S/C29H27N3O3/c33-28(31-19-17-24-13-8-9-18-30-24)27-16-7-6-15-26(27)25-14-5-4-12-23(25)20-32-29(34)35-21-22-10-2-1-3-11-22/h1-16,18H,17,19-21H2,(H,31,33)(H,32,34)/p-1 C29H26N3O3 -1 Marvin 26.1 7 2026-09-22 +C13771 InChIKey FLOLVFLAXFXKBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13772 SMILE CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 C21H37ClN 1 Marvin 26.1 7 2026-09-22 +C13772 InChI InChI=1S/C21H37ClN/c1-4-7-8-9-11-18-23(5-2,6-3)19-12-10-13-20-14-16-21(22)17-15-20/h14-17H,4-13,18-19H2,1-3H3/q+1 C21H37ClN 1 Marvin 26.1 7 2026-09-22 +C13772 InChIKey WPSYTTKBGAZSCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13773 SMILE CCN(CC)N(O)N=O C4H11N3O2 0 Marvin 26.1 7 2026-09-22 +C13773 InChI InChI=1S/C4H11N3O2/c1-3-6(4-2)7(9)5-8/h9H,3-4H2,1-2H3 C4H11N3O2 0 Marvin 26.1 7 2026-09-22 +C13773 InChIKey GYEBVHSGJPHJRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13776 SMILE Cc1cccc(CC[NH+]2CCC(CC2)C(=O)c2ccc(NS(C)(=O)=O)cc2)n1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-22 +C13776 InChI InChI=1S/C21H27N3O3S/c1-16-4-3-5-19(22-16)12-15-24-13-10-18(11-14-24)21(25)17-6-8-20(9-7-17)23-28(2,26)27/h3-9,18,23H,10-15H2,1-2H3/p+1 C21H28N3O3S 1 Marvin 26.1 7 2026-09-22 +C13776 InChIKey SRUISGSHWFJION-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13777 SMILE CN1CC[NH+](CCCCN2C(=O)CN(\N=C\c3ccc(o3)-c3ccc(Cl)cc3)C2=O)CC1 C23H29ClN5O3 1 Marvin 26.1 7 2026-09-22 +C13777 InChI InChI=1S/C23H28ClN5O3/c1-26-12-14-27(15-13-26)10-2-3-11-28-22(30)17-29(23(28)31)25-16-20-8-9-21(32-20)18-4-6-19(24)7-5-18/h4-9,16H,2-3,10-15,17H2,1H3/p+1/b25-16+ C23H29ClN5O3 1 Marvin 26.1 7 2026-09-22 +C13777 InChIKey MREBEPTUUMTTIA-PCLIKHOPSA-O Marvin 26.1 7 2026-09-22 +C13778 SMILE CCS(=O)(=O)N(C)C1C(O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C13778 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3 C15H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C13778 InChIKey HVSJHHXUORMCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13779 SMILE O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc12 C26H20N2O 0 Marvin 26.1 7 2026-09-22 +C13779 InChI InChI=1S/C26H20N2O/c29-25-21-5-1-3-7-23(21)26(17-19-9-13-27-14-10-19,18-20-11-15-28-16-12-20)24-8-4-2-6-22(24)25/h1-16H,17-18H2 C26H20N2O 0 Marvin 26.1 7 2026-09-22 +C13779 InChIKey KHJFBUUFMUBONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13780 SMILE O=C1N(c2ccccc2C1(Cc1ccncc1)Cc1ccncc1)c1ccccc1 C26H21N3O 0 Marvin 26.1 7 2026-09-22 +C13780 InChI InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2 C26H21N3O 0 Marvin 26.1 7 2026-09-22 +C13780 InChIKey YEJCDKJIEMIWRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13781 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2[N-]C(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH2+][*])c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc1[C@H](NC2=O)C([O-])=O C78H77Cl2N9O32R -1 Marvin 26.1 7 2026-09-22 +C13782 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C2=CC1=O C27H33NO4 0 Marvin 26.1 7 2026-09-22 +C13782 InChI InChI=1S/C27H33NO4/c1-24(2,30)23-20(29)14-18-21(32-23)10-11-25(3)26(4)15(9-12-27(18,25)31)13-17-16-7-5-6-8-19(16)28-22(17)26/h5-8,14-15,21,23,28,30-31H,9-13H2,1-4H3/t15-,21-,23-,25+,26+,27+/m0/s1 C27H33NO4 0 Marvin 26.1 7 2026-09-22 +C13782 InChIKey ACNHBCIZLNNLRS-UBGQALKQSA-N Marvin 26.1 7 2026-09-22 +C13783 SMILE C1N=C2C=CN(Cc3cccc(CN4C=C\C(=N/Cc5ccc1cc5)c1ccccc41)c3)c1ccccc21 C34H28N4 0 Marvin 26.1 7 2026-09-22 +C13783 InChI InChI=1S/C34H28N4/c1-3-10-33-29(8-1)31-16-18-37(33)23-27-6-5-7-28(20-27)24-38-19-17-32(30-9-2-4-11-34(30)38)36-22-26-14-12-25(13-15-26)21-35-31/h1-20H,21-24H2/b35-31+,36-32+ C34H28N4 0 Marvin 26.1 7 2026-09-22 +C13783 InChIKey HZWVJPDDZQOYGA-QUTRQNJUSA-N Marvin 26.1 7 2026-09-22 +C13784 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1cccn1 C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +C13784 InChI InChI=1S/C22H17ClN2/c23-21-15-8-7-14-20(21)22(25-17-9-16-24-25,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +C13784 InChIKey KBFUQFVFYYBHBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13785 SMILE OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl C19H15ClO 0 Marvin 26.1 7 2026-09-22 +C13785 InChI InChI=1S/C19H15ClO/c20-18-14-8-7-13-17(18)19(21,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,21H C19H15ClO 0 Marvin 26.1 7 2026-09-22 +C13785 InChIKey KTVAHLGKTSPDOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13786 SMILE O=C(OCC[NH+]1CCCCCC1)C(C1CCCCC1)c1ccsc1 C20H32NO2S 1 Marvin 26.1 7 2026-09-22 +C13786 InChI InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2/p+1 C20H32NO2S 1 Marvin 26.1 7 2026-09-22 +C13786 InChIKey MMNICIJVQJJHHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13787 SMILE CC(C)CCCCCCCCC\C=C/CCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-22 +C13787 InChI InChI=1S/C19H36O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h7,9,18H,3-6,8,10-17H2,1-2H3,(H,20,21)/p-1/b9-7- C19H35O2 -1 Marvin 26.1 7 2026-09-22 +C13787 InChIKey QWCJNFBLSZGETP-CLFYSBASSA-M Marvin 26.1 7 2026-09-22 +C13788 SMILE C(C#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc12)[NH+]1CCCCCC1 C30H32N 1 Marvin 26.1 7 2026-09-22 +C13788 InChI InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2/p+1 C30H32N 1 Marvin 26.1 7 2026-09-22 +C13788 InChIKey ZKLIBSYZMKSRJE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13789 SMILE CC(CCC(O)CC(=O)c1ccc(N)cc1)C1OC(=O)CC(=O)CC([*])CC(O)CC([*])CC(O)CC(O)CC2(O)CC(O)C(C(CC(O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=CC=CC=CC=CC=CC=CC1C)O2)C([O-])=O C58H82N2O17R2 0 Marvin 26.1 7 2026-09-22 +C13790 SMILE CCCCCCCCCCCC[C@H](O)C([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +C13790 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m0/s1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +C13790 InChIKey JYZJYKOZGGEXSX-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +C13791 SMILE CCCCCCCCCCC[C@@H]1O[C@@H]1CCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +C13791 InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-17(21-16)14-11-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/t16-,17+/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +C13791 InChIKey PVMIAUUBHIBDJY-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +C13792 SMILE CCCCCCCCCC\C=C/CCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-22 +C13792 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h12-13,16H,3-11,14-15H2,1-2H3,(H,18,19)/p-1/b13-12- C17H31O3 -1 Marvin 26.1 7 2026-09-22 +C13792 InChIKey IZQFBIOUXQEERU-SEYXRHQNSA-M Marvin 26.1 7 2026-09-22 +C13793 SMILE CCCC\C(Br)=C\C([O-])=O C7H10BrO2 -1 Marvin 26.1 7 2026-09-22 +C13793 InChI InChI=1S/C7H11BrO2/c1-2-3-4-6(8)5-7(9)10/h5H,2-4H2,1H3,(H,9,10)/p-1/b6-5- C7H10BrO2 -1 Marvin 26.1 7 2026-09-22 +C13793 InChIKey ZWQSWMXYEPWSRT-WAYWQWQTSA-M Marvin 26.1 7 2026-09-22 +C13794 SMILE C1CN(CC[NH2+]1)c1nnc2-c3ccccc3Cc3ccccc3-n12 C19H20N5 1 Marvin 26.1 7 2026-09-22 +C13794 InChI InChI=1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2/p+1 C19H20N5 1 Marvin 26.1 7 2026-09-22 +C13794 InChIKey GXFWOMYQHNODFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13795 SMILE CCCCCCCCCCC[C@H]([NH3+])C([O-])=O C13H27NO2 0 Marvin 26.1 7 2026-09-22 +C13795 InChI InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-12(14)13(15)16/h12H,2-11,14H2,1H3,(H,15,16)/t12-/m0/s1 C13H27NO2 0 Marvin 26.1 7 2026-09-22 +C13795 InChIKey JZXHUPALAOUFMA-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C13796 SMILE COc1ccc(cc1)C1=NN(CCCC([O-])=O)C(=[NH2+])C=C1 C15H17N3O3 0 Marvin 26.1 7 2026-09-22 +C13796 InChI InChI=1S/C15H17N3O3/c1-21-12-6-4-11(5-7-12)13-8-9-14(16)18(17-13)10-2-3-15(19)20/h4-9,16H,2-3,10H2,1H3,(H,19,20) C15H17N3O3 0 Marvin 26.1 7 2026-09-22 +C13796 InChIKey ACVGNKYJVGNLIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13797 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC(=[NH2+])N2 C18H29N2O2 1 Marvin 26.1 7 2026-09-22 +C13797 InChI InChI=1S/C18H28N2O2/c1-17-6-5-11(21)7-10(17)3-4-12-13-8-15(19)20-18(13,2)9-14(22)16(12)17/h10-13,16,21H,3-9H2,1-2H3,(H2,19,20)/p+1/t10-,11+,12+,13+,16-,17+,18+/m1/s1 C18H29N2O2 1 Marvin 26.1 7 2026-09-22 +C13797 InChIKey LLAKESJIQFAQJA-PLCDLCHKSA-O Marvin 26.1 7 2026-09-22 +C13798 SMILE CCCCCCc1ccc(CCCCCCCC([O-])=O)o1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C13798 InChI InChI=1S/C18H30O3/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)/p-1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C13798 InChIKey SZNVIDWMWMWUCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13799 SMILE COc1ccc2[C@@H](OC(=O)c2c1OC)[C@H]1[NH+](C)CCc2cc3OCOc3cc12 C21H22NO6 1 Marvin 26.1 7 2026-09-22 +C13799 InChI InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/p+1/t18-,19+/m0/s1 C21H22NO6 1 Marvin 26.1 7 2026-09-22 +C13799 InChIKey JZUTXVTYJDCMDU-RBUKOAKNSA-O Marvin 26.1 7 2026-09-22 +C13800 SMILE CCCCC\C=C/C\C(=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C13800 InChI InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/p-1/b11-8-,17-15+ C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C13800 InChIKey LELVHAQTWXTCLY-XYWKCAQWSA-M Marvin 26.1 7 2026-09-22 +C13802 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C13802 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C13802 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-22 +C13803 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C13803 InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C13803 InChIKey DUHUCHOQIDJXAT-OLVMNOGESA-N Marvin 26.1 7 2026-09-22 +C13804 SMILE C[C@]12CCC3C(CC[C@H]4C[C@H](O)[C@H](C[C@]34C)[NH+]3CCOCC3)C1CCC2C(=O)CCl C25H41ClNO3 1 Marvin 26.1 7 2026-09-22 +C13804 InChI InChI=1S/C25H40ClNO3/c1-24-8-7-19-17(18(24)5-6-20(24)23(29)15-26)4-3-16-13-22(28)21(14-25(16,19)2)27-9-11-30-12-10-27/h16-22,28H,3-15H2,1-2H3/p+1/t16-,17?,18?,19?,20?,21-,22-,24-,25-/m0/s1 C25H41ClNO3 1 Marvin 26.1 7 2026-09-22 +C13804 InChIKey NZFNABGZEQPYBX-NZVKSUHHSA-O Marvin 26.1 7 2026-09-22 +C13805 SMILE CCCCOC(=O)c1cc2c(cn1)[nH]c1ccccc21 C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +C13805 InChI InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3 C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +C13805 InChIKey WGNGIELOOKACSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13806 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C23H42N5O3 1 Marvin 26.1 7 2026-09-22 +C13806 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-6-16-26-14-4-3-13-25-15-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/p+1/t21-/m0/s1 C23H42N5O3 1 Marvin 26.1 7 2026-09-22 +C13806 InChIKey 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InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C13809 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-22 +C13810 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13810 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13810 InChIKey QXSYLWTUKSQQCP-NTJQXXRSSA-N Marvin 26.1 7 2026-09-22 +C13811 SMILE C1C[NH2+]CCN1.[O-]C(=O)CCCCC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C13811 InChI InChI=1S/C6H10O4.C4H10N2/c7-5(8)3-1-2-4-6(9)10;1-2-6-4-3-5-1/h1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2/p-1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C13811 InChIKey BVEGEKOBSPXUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13812 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13812 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13-/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13812 InChIKey QXSYLWTUKSQQCP-VZCZYXORSA-N Marvin 26.1 7 2026-09-22 +C13813 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C/[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13813 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11+,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13813 InChIKey QXSYLWTUKSQQCP-XJHMFZNOSA-N Marvin 26.1 7 2026-09-22 +C13814 SMILE CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13814 InChI InChI=1S/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13+/t21-,25-/m0/s1 C25H34O7 0 Marvin 26.1 7 2026-09-22 +C13814 InChIKey QXSYLWTUKSQQCP-FKVRNRQVSA-N Marvin 26.1 7 2026-09-22 +C13815 SMILE CCCCC[N+](CCCCC)(CCCCC)CCCCC C20H44N 1 Marvin 26.1 7 2026-09-22 +C13815 InChI InChI=1S/C20H44N/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4/h5-20H2,1-4H3/q+1 C20H44N 1 Marvin 26.1 7 2026-09-22 +C13815 InChIKey GJSGYPDDPQRWPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13816 SMILE CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C13816 InChI InChI=1S/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m1/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C13816 InChIKey PMTMAFAPLCGXGK-GTOOTHNYSA-M Marvin 26.1 7 2026-09-22 +C13817 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1c(Br)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-22 +C13817 InChI InChI=1S/C10H10BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H3-,12,14,15,18,19,20)/q-1/p-1/t2-,4-,5-,8-/m1/s1 C10H9BrN5O7P -2 Marvin 26.1 7 2026-09-22 +C13817 InChIKey IZBBYBSFNHFEAM-UMMCILCDSA-M Marvin 26.1 7 2026-09-22 +C13818 SMILE CC\C=C/C\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-22 +C13818 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-21,23-25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/p-1/b4-3-,7-6-,10-9-,14-12+ C22H33O5 -1 Marvin 26.1 7 2026-09-22 +C13818 InChIKey XAFFULPVQSAGOV-GSPMAKDWSA-M Marvin 26.1 7 2026-09-22 +C13819 SMILE CC\C=C/C\C=C/CC1C(O)CC(O)C1\C=C\C(O)C\C=C/CCC([O-])=O C22H33O5 -1 Marvin 26.1 7 2026-09-22 +C13819 InChI InChI=1S/C22H34O5/c1-2-3-4-5-6-9-12-18-19(21(25)16-20(18)24)15-14-17(23)11-8-7-10-13-22(26)27/h3-4,6-9,14-15,17-21,23-25H,2,5,10-13,16H2,1H3,(H,26,27)/p-1/b4-3-,8-7-,9-6-,15-14+ C22H33O5 -1 Marvin 26.1 7 2026-09-22 +C13819 InChIKey HLOKCEDYFAXGRQ-UGCWMZKCSA-M Marvin 26.1 7 2026-09-22 +C13820 SMILE CCS(=O)(=O)N(C)[C@@H]1[C@@H](O)C(C)(C)Oc2ccc(cc12)C#N C15H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C13820 InChI InChI=1S/C15H20N2O4S/c1-5-22(19,20)17(4)13-11-8-10(9-16)6-7-12(11)21-15(2,3)14(13)18/h6-8,13-14,18H,5H2,1-4H3/t13-,14+/m0/s1 C15H20N2O4S 0 Marvin 26.1 7 2026-09-22 +C13820 InChIKey HVSJHHXUORMCGK-UONOGXRCSA-N Marvin 26.1 7 2026-09-22 +C13821 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-22 +C13821 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-22 +C13821 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13822 SMILE 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HEDRZPFGACZZDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13828 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(O)=NCCO C22H39NO2 0 Marvin 26.1 7 2026-09-22 +C13828 InChI InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,24H,2-5,8,11,14-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12- C22H39NO2 0 Marvin 26.1 7 2026-09-22 +C13828 InChIKey ULQWKETUACYZLI-QNEBEIHSSA-N Marvin 26.1 7 2026-09-22 +C13829 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(O)=NCCO C24H41NO2 0 Marvin 26.1 7 2026-09-22 +C13829 InChI InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(27)25-22-23-26/h6-7,9-10,12-13,15-16,26H,2-5,8,11,14,17-23H2,1H3,(H,25,27)/b7-6-,10-9-,13-12-,16-15- C24H41NO2 0 Marvin 26.1 7 2026-09-22 +C13829 InChIKey FMVHVRYFQIXOAF-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +C13830 SMILE COc1ccc(Cl)cc1[C@]1(F)C([O-])=[NH+]c2cc(ccc12)C(F)(F)F C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-22 +C13830 InChI InChI=1S/C16H10ClF4NO2/c1-24-13-5-3-9(17)7-11(13)15(18)10-4-2-8(16(19,20)21)6-12(10)22-14(15)23/h2-7H,1H3,(H,22,23)/t15-/m0/s1 C16H10ClF4NO2 0 Marvin 26.1 7 2026-09-22 +C13830 InChIKey ULYONBAOIMCNEH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C13831 SMILE CCCCCCCCCCCC(O)=N C12H25NO 0 Marvin 26.1 7 2026-09-22 +C13831 InChI InChI=1S/C12H25NO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H2,13,14) C12H25NO 0 Marvin 26.1 7 2026-09-22 +C13831 InChIKey ILRSCQWREDREME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13832 SMILE CCCCCCC\C=C/C\C=C/C\C=C/CCC#N C18H29N 0 Marvin 26.1 7 2026-09-22 +C13832 InChI InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h8-9,11-12,14-15H,2-7,10,13,16-17H2,1H3/b9-8-,12-11-,15-14- C18H29N 0 Marvin 26.1 7 2026-09-22 +C13832 InChIKey IZQMXCVZGSWCLH-ORZIMQNZSA-N Marvin 26.1 7 2026-09-22 +C13833 SMILE Oc1nc2cc(ccc2n1-c1cc(ccc1O)C(F)(F)F)C(F)(F)F C15H8F6N2O2 0 Marvin 26.1 7 2026-09-22 +C13833 InChI InChI=1S/C15H8F6N2O2/c16-14(17,18)7-1-3-10-9(5-7)22-13(25)23(10)11-6-8(15(19,20)21)2-4-12(11)24/h1-6,24H,(H,22,25) C15H8F6N2O2 0 Marvin 26.1 7 2026-09-22 +C13833 InChIKey YLFMCMWKHSDUCT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13834 SMILE CCCCCCCCCCCCC C13H28 0 Marvin 26.1 7 2026-09-22 +C13834 InChI InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3 C13H28 0 Marvin 26.1 7 2026-09-22 +C13834 InChIKey IIYFAKIEWZDVMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13835 SMILE Oc1ccc(Cl)cc1NC([O-])=[NH+]c1cccc(c1)C(F)(F)F C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-22 +C13835 InChI InChI=1S/C14H10ClF3N2O2/c15-9-4-5-12(21)11(7-9)20-13(22)19-10-3-1-2-8(6-10)14(16,17)18/h1-7,21H,(H2,19,20,22) C14H10ClF3N2O2 0 Marvin 26.1 7 2026-09-22 +C13835 InChIKey KRHJDJMOIKRPNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13836 SMILE CCOC(=O)c1c(O)n(C(=O)Nc2ccc(C)cc2)c2cc(ccc12)C(F)(F)F C20H17F3N2O4 0 Marvin 26.1 7 2026-09-22 +C13836 InChI InChI=1S/C20H17F3N2O4/c1-3-29-18(27)16-14-9-6-12(20(21,22)23)10-15(14)25(17(16)26)19(28)24-13-7-4-11(2)5-8-13/h4-10,26H,3H2,1-2H3,(H,24,28) C20H17F3N2O4 0 Marvin 26.1 7 2026-09-22 +C13836 InChIKey YMEXYIFTFLKKQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13837 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC(=O)[C@]5(C)CC[C@@]43C)[C@@]2(C)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]1O C48H75O18 -1 Marvin 26.1 7 2026-09-22 +C13837 InChI InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1 C48H75O18 -1 Marvin 26.1 7 2026-09-22 +C13837 InChIKey CROUPKILZUPLQA-ITVSDQETSA-M Marvin 26.1 7 2026-09-22 +C13838 SMILE CCCCCC[C@H]1C[C@H]1CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-22 +C13838 InChI InChI=1S/C19H36O2/c1-2-3-4-10-13-17-16-18(17)14-11-8-6-5-7-9-12-15-19(20)21/h17-18H,2-16H2,1H3,(H,20,21)/p-1/t17-,18+/m0/s1 C19H35O2 -1 Marvin 26.1 7 2026-09-22 +C13838 InChIKey IJKRDVKGCQRKBI-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-22 +C13840 SMILE CCn1c(O)nc2ccccc12 C9H10N2O 0 Marvin 26.1 7 2026-09-22 +C13840 InChI InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12) C9H10N2O 0 Marvin 26.1 7 2026-09-22 +C13840 InChIKey CXUCKELNYMZTRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13841 SMILE Clc1ccc2OC(=[NH2+])Nc2c1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-22 +C13841 InChI InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)/p+1 C7H6ClN2O 1 Marvin 26.1 7 2026-09-22 +C13841 InChIKey YGCODSQDUUUKIV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13842 SMILE CCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCC\C=C\CCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC)C([O-])=O C77H149O3 -1 Marvin 26.1 7 2026-09-22 +C13842 InChI InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/p-1/b32-31-,47-46+ C77H149O3 -1 Marvin 26.1 7 2026-09-22 +C13842 InChIKey OTBHVUMGIGNBIY-FZQKJBIYSA-M Marvin 26.1 7 2026-09-22 +C13843 SMILE CC[C@@H]1O[C@@H]1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C13843 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C13843 InChIKey GPQVVJQEBXAKBJ-VDTDYMMTSA-M Marvin 26.1 7 2026-09-22 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2026-09-22 +C13847 SMILE CCCCC\[NH+]=C1\C=CN(Cc2ccccc2)c2ccccc12 C21H25N2 1 Marvin 26.1 7 2026-09-22 +C13847 InChI InChI=1S/C21H24N2/c1-2-3-9-15-22-20-14-16-23(17-18-10-5-4-6-11-18)21-13-8-7-12-19(20)21/h4-8,10-14,16H,2-3,9,15,17H2,1H3/p+1/b22-20- C21H25N2 1 Marvin 26.1 7 2026-09-22 +C13847 InChIKey MMGAVKCAGQCFHS-XDOYNYLZSA-O Marvin 26.1 7 2026-09-22 +C13848 SMILE COc1ccc(CCC[NH+]2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1 C29H36NO2 1 Marvin 26.1 7 2026-09-22 +C13848 InChI InChI=1S/C29H35NO2/c1-31-28-16-14-24(15-17-28)9-8-20-30-21-18-25(19-22-30)23-32-29(26-10-4-2-5-11-26)27-12-6-3-7-13-27/h2-7,10-17,25,29H,8-9,18-23H2,1H3/p+1 C29H36NO2 1 Marvin 26.1 7 2026-09-22 +C13848 InChIKey WRTXEGOLODUQIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C13849 SMILE COC(=O)[C@@]12O[C@@H]1C(=C)C[C@@]1(O)[C@@H]3CC[C@@]4(C)[C@@H]5C=CC(=O)OC[C@]5(C(C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]21C C40H52O16 0 Marvin 26.1 7 2026-09-22 +C13849 InChI InChI=1S/C40H52O16/c1-18-16-39(48)26-14-15-35(8)25-12-13-27(46)50-17-38(25,19(2)51-20(3)41)31(53-22(5)43)28(52-21(4)42)29(35)36(26,9)32(54-23(6)44)33(55-24(7)45)37(39,10)40(30(18)56-40)34(47)49-11/h12-13,19,25-26,28-33,48H,1,14-17H2,2-11H3/t19?,25-,26+,28-,29-,30+,31-,32+,33-,35-,36-,37+,38+,39+,40-/m0/s1 C40H52O16 0 Marvin 26.1 7 2026-09-22 +C13849 InChIKey VKDXHXWBOARFPD-IHWRNOMOSA-N Marvin 26.1 7 2026-09-22 +C13851 SMILE [Cl-].COc1ccc(CC[NH+](C)CCCN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccc(OC)c(OC)c2)cc1OC C29H36ClN3O7 0 Marvin 26.1 7 2026-09-22 +C13851 InChI InChI=1S/C29H35N3O7.ClH/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35;/h7-14,19-20H,6,15-18H2,1-5H3;1H C29H36ClN3O7 0 Marvin 26.1 7 2026-09-22 +C13851 InChIKey CMKVOHIRMCFVBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C13852 SMILE C[NH+]1CCN(CC1)C1=[NH+]C=C(C(=[NH2+])[N-]1)c1cc(Cl)cc(Cl)c1Cl C15H18Cl3N5 2 Marvin 26.1 7 2026-09-22 +C13852 InChI 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-22 +C13856 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-22 +C13856 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +C13857 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)CO C23H38O4 0 Marvin 26.1 7 2026-09-22 +C13857 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-22 +C13857 InChIKey DCPCOKIYJYGMDN-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +C13858 SMILE CCCCCCCCCCCCCCCCCCOCC(O)CO C21H44O3 0 Marvin 26.1 7 2026-09-22 +C13858 InChI InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3 C21H44O3 0 Marvin 26.1 7 2026-09-22 +C13858 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InChI=1S/C32H60NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,28-29,34H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H59NO11P -1 Marvin 26.1 7 2026-09-22 +C13898 InChIKey URBBRAZIPCKXJD-GHVJWSGMSA-M Marvin 26.1 7 2026-09-22 +C13900 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C([O-])=O C32H57NO11P -1 Marvin 26.1 7 2026-09-22 +C13900 InChI InChI=1S/C32H58NO11P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31(37)41-26-29(27-43-45(39,40)42-25-24-33(2,3)4)44-32(38)21-18-19-28(34)22-23-30(35)36/h22-23,29H,5-21,24-27H2,1-4H3,(H-,35,36,39,40)/p-1/b23-22+ C32H57NO11P -1 Marvin 26.1 7 2026-09-22 +C13900 InChIKey PEZXEQJZQAVYCZ-GHVJWSGMSA-M Marvin 26.1 7 2026-09-22 +C13901 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)\C=C\C=O C32H60NO10P 0 Marvin 26.1 7 2026-09-22 +C13901 InChI InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C32H60NO10P 0 Marvin 26.1 7 2026-09-22 +C13901 InChIKey LQATVQHXAXOSAU-XUTLUUPISA-N Marvin 26.1 7 2026-09-22 +C13902 SMILE CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(=O)\C=C\C=O C32H58NO10P 0 Marvin 26.1 7 2026-09-22 +C13902 InChI InChI=1S/C32H58NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,30H,5-18,20,22-24,26-28H2,1-4H3/b21-19+ C32H58NO10P 0 Marvin 26.1 7 2026-09-22 +C13902 InChIKey VZSPQCMFLSGTPO-XUTLUUPISA-N Marvin 26.1 7 2026-09-22 +C13903 SMILE CCCCCCCCCCCCCCCCOCC(O)COP([O-])(=O)OCC[N+](C)(C)C C24H52NO6P 0 Marvin 26.1 7 2026-09-22 +C13903 InChI InChI=1S/C24H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h24,26H,5-23H2,1-4H3 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InChI=1S/C52H100N2O20P2/c1-4-7-10-13-16-19-22-25-28-31-38(56)34-42(57)53-45-48(61)47(60)41(72-52(45)74-76(66,67)68)37-69-51-46(49(62)50(40(36-55)71-51)73-75(63,64)65)54-43(58)35-39(32-29-26-23-20-17-14-11-8-5-2)70-44(59)33-30-27-24-21-18-15-12-9-6-3/h38-41,45-52,55-56,60-62H,4-37H2,1-3H3,(H,53,57)(H,54,58)(H2,63,64,65)(H2,66,67,68)/p-6/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-/m1/s1 C52H94N2O20P2 -6 Marvin 26.1 7 2026-09-22 +C13907 InChIKey GOWLTLODGKPXMN-MWJFIXGVSA-H Marvin 26.1 7 2026-09-22 +C13908 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C94H172N2O25P2 -6 Marvin 26.1 7 2026-09-22 +C13908 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +C13921 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H87N2O27R 0 Marvin 26.1 7 2026-09-22 +C13922 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O C47H82N3O23R 0 Marvin 26.1 7 2026-09-22 +C13923 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H]1O)NC([*])=O C55H95N4O28R 0 Marvin 26.1 7 2026-09-22 +C13924 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C37H66NO18R 0 Marvin 26.1 7 2026-09-22 +C13925 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +C13926 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +C13927 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C29H52N10O6 0 Marvin 26.1 7 2026-09-22 +C13927 InChI InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1 C29H52N10O6 0 Marvin 26.1 7 2026-09-22 +C13927 InChIKey FTNICLJXPYLDAH-GOTSBHOMSA-N Marvin 26.1 7 2026-09-22 +C13929 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-22 +C13929 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40)/t22-,24-/m0/s1 C31H53N11O5 0 Marvin 26.1 7 2026-09-22 +C13929 InChIKey ONYMEUPDKAAGRV-UPVQGACJSA-N Marvin 26.1 7 2026-09-22 +C13931 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC([O-])=NCCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1ccc(O)cc1O C27H46N7O6 -1 Marvin 26.1 7 2026-09-22 +C13931 InChI InChI=1S/C27H47N7O6/c28-10-6-13-30-11-4-5-12-31-16-9-25(38)32-14-2-1-3-15-33-27(40)22(19-24(29)37)34-26(39)17-20-7-8-21(35)18-23(20)36/h7-8,18,22,30-31,35-36H,1-6,9-17,19,28H2,(H2,29,37)(H,32,38)(H,33,40)(H,34,39)/p-1/t22-/m0/s1 C27H46N7O6 -1 Marvin 26.1 7 2026-09-22 +C13931 InChIKey SJLRBGDPTALRDM-QFIPXVFZSA-M Marvin 26.1 7 2026-09-22 +C13932 SMILE [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].O.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Ru].[Ru].[Ru+10] H60Cl6N14O2Ru3 18 Marvin 26.1 7 2026-09-22 +C13932 InChI InChI=1S/6ClH.14H3N.2H2O.3Ru/h6*1H;14*1H3;2*1H2;;;/q;;;;;;;;;;;;;;;;;;;;;;;;+10/p+8 H60Cl6N14O2Ru3 18 Marvin 26.1 7 2026-09-22 +C13932 InChIKey MZFCIEGIRZGBMQ-UHFFFAOYSA-V Marvin 26.1 7 2026-09-22 +C13937 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C63H120N2O21P -1 Marvin 26.1 7 2026-09-22 +C13937 InChI InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-22 +C13937 InChIKey UNKZFZXETDVKBY-ZOFYPJTFSA-M Marvin 26.1 7 2026-09-22 +C13938 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC C63H120N2O21P -1 Marvin 26.1 7 2026-09-22 +C13938 InChI InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(67)64-46(47(66)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)42-79-61-58(74)55(71)52(68)48(84-61)43-80-62-59(75)56(72)53(69)49(85-62)44-81-63-60(76)57(73)54(70)50(86-63)45-83-87(77,78)82-41-40-65(3,4)5/h36,38,46-50,52-63,66,68-76H,6-35,37,39-45H2,1-5H3,(H-,64,67,77,78)/p-1/b38-36+/t46-,47+,48+,49+,50+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+/m0/s1 C63H120N2O21P -1 Marvin 26.1 7 2026-09-22 +C13938 InChIKey NOMMSPDMDKUROE-YIMSBROXSA-M Marvin 26.1 7 2026-09-22 +C13940 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-22 +C13940 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-22 +C13940 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-22 +C13945 SMILE CCCCCCCCC(=O)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C13945 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-8-9(11)10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C13945 InChIKey JBFDBSZCFDASAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13946 SMILE CCCCCCCCC\C=C/CCCC(OC)C([O-])=O C17H31O3 -1 Marvin 26.1 7 2026-09-22 +C13946 InChI InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h11-12,16H,3-10,13-15H2,1-2H3,(H,18,19)/p-1/b12-11- C17H31O3 -1 Marvin 26.1 7 2026-09-22 +C13946 InChIKey KGJRSNOTKLROQM-QXMHVHEDSA-M Marvin 26.1 7 2026-09-22 +C13947 SMILE CCCCCCCCCCCCCCC(OC)C([O-])=O C17H33O3 -1 Marvin 26.1 7 2026-09-22 +C13947 InChI InChI=1S/C17H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(20-2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/p-1 C17H33O3 -1 Marvin 26.1 7 2026-09-22 +C13947 InChIKey YNBIUHDYZWCBSF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13948 SMILE [O-]C(=O)CCCCCCCCCCCCCCCF C16H30FO2 -1 Marvin 26.1 7 2026-09-22 +C13948 InChI InChI=1S/C16H31FO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)/p-1 C16H30FO2 -1 Marvin 26.1 7 2026-09-22 +C13948 InChIKey PNNLLDRVJFDXNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13949 SMILE CCCCCCC(O)C(Cl)CCCCCCCC([O-])=O C16H30ClO3 -1 Marvin 26.1 7 2026-09-22 +C13949 InChI InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)/p-1 C16H30ClO3 -1 Marvin 26.1 7 2026-09-22 +C13949 InChIKey YTOQELMVXKVDDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C13952 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C13952 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C13952 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-22 +C13958 SMILE CCCCC\C=C(/C\C=C/CCCCCCCC([O-])=O)[N+]([O-])=O C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C13958 InChI InChI=1S/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/p-1/b12-9-,17-14+ C18H30NO4 -1 Marvin 26.1 7 2026-09-22 +C13958 InChIKey ZYFTUIURWQWFKQ-QIAGQCQHSA-M Marvin 26.1 7 2026-09-22 +C13962 SMILE [Na+].O[C@@H]([C@@H](COC(=O)CCC([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-22 +C13962 InChI InChI=1S/C15H16Cl2N2O8.Na/c16-14(17)15(24)18-10(7-27-12(22)6-5-11(20)21)13(23)8-1-3-9(4-2-8)19(25)26;/h1-4,10,13-14,23H,5-7H2,(H,18,24)(H,20,21);/q;+1/p-2/t10-,13-;/m1./s1 C15H14Cl2N2NaO8 -1 Marvin 26.1 7 2026-09-22 +C13962 InChIKey RPLOPBHEZLFENN-HTMVYDOJSA-L Marvin 26.1 7 2026-09-22 +C13963 SMILE CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C23H34O5 0 Marvin 26.1 7 2026-09-22 +C13963 InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +C13963 InChIKey AJLFOPYRIVGYMJ-INTXDZFKSA-N Marvin 26.1 7 2026-09-22 +C13964 SMILE [Ca++].C[C@@H]1O[C@@H]1P(O)([O-])=O C3H6CaO4P 1 Marvin 26.1 7 2026-09-22 +C13964 InChI InChI=1S/C3H7O4P.Ca/c1-2-3(7-2)8(4,5)6;/h2-3H,1H3,(H2,4,5,6);/q;+2/p-1/t2-,3+;/m0./s1 C3H6CaO4P 1 Marvin 26.1 7 2026-09-22 +C13964 InChIKey YMZJBJPWTXJQMR-LJUKVTEVSA-M Marvin 26.1 7 2026-09-22 +C13967 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-22 +C13967 InChI InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-3/t9?,10-,11+,14-;;/m1../s1 C17H15N2Na2O6S -1 Marvin 26.1 7 2026-09-22 +C13967 InChIKey RTYJTGSCYUUYAL-YCAHSCEMSA-K Marvin 26.1 7 2026-09-22 +C13968 SMILE [Na+].Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-22 +C13968 InChI InChI=1S/C18H18N6O5S2.Na/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9;/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29);/q;+1/p-2/t11-,13-,16-;/m1./s1 C18H16N6NaO5S2 -1 Marvin 26.1 7 2026-09-22 +C13968 InChIKey OJMNTWPPFNMOCJ-CFOLLTDRSA-L Marvin 26.1 7 2026-09-22 +C13973 SMILE O.[Na+].COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-22 +C13973 InChI InChI=1S/C17H20N2O6S.Na.H2O/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4;;/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23);;1H2/q;+1;/p-2/t11-,12+,15-;;/m1../s1 C17H20N2NaO7S -1 Marvin 26.1 7 2026-09-22 +C13973 InChIKey NRZPASQBOYNGHR-HWROMZCQSA-L Marvin 26.1 7 2026-09-22 +C13974 SMILE [O-]S([O-])(=O)=O.CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O14S 0 Marvin 26.1 7 2026-09-22 +C13974 InChI InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1 C46H58N4O14S 0 Marvin 26.1 7 2026-09-22 +C13974 InChIKey AQTQHPDCURKLKT-JKDPCDLQSA-N Marvin 26.1 7 2026-09-22 +C13976 SMILE [Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-22 +C13976 InChI InChI=1S/C23H22N2O6S.Na/c1-23(2)17(21(28)29)25-19(27)16(20(25)32-23)24-18(26)15(13-9-5-3-6-10-13)22(30)31-14-11-7-4-8-12-14;/h3-12,15-17,20H,1-2H3,(H,24,26)(H,28,29);/q;+1/p-2/t15?,16-,17+,20-;/m1./s1 C23H20N2NaO6S -1 Marvin 26.1 7 2026-09-22 +C13976 InChIKey JXSBZDNBNJTHBJ-JPZUGYNPSA-L Marvin 26.1 7 2026-09-22 +C13978 SMILE [Cl-].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc12 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-22 +C13978 InChI InChI=1S/C24H23N3O6S.ClH/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12;/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28);1H/p-1/t15-,16-,17+,20-,23?;/m1./s1 C24H23ClN3O6S -1 Marvin 26.1 7 2026-09-22 +C13978 InChIKey PAZSYTCTHYSIAO-WVFSJLEKSA-M Marvin 26.1 7 2026-09-22 +C13980 SMILE [K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C19H22KN3O4S 0 Marvin 26.1 7 2026-09-22 +C13980 InChI InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1/t11-,12-,13+,16-;/m1./s1 C19H22KN3O4S 0 Marvin 26.1 7 2026-09-22 +C13980 InChIKey QRSPJBLLJXVPDD-XFAPPKAWSA-M Marvin 26.1 7 2026-09-22 +C13993 SMILE O.[Cl-].[O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-22 +C13993 InChI InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2/p-1 C17H20ClFN3O4 -1 Marvin 26.1 7 2026-09-22 +C13993 InChIKey ARPUHYJMCVWYCZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14001 SMILE [Na+].CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O C8H10NNaO5S 0 Marvin 26.1 7 2026-09-22 +C14001 InChI InChI=1S/C8H11NO5S.Na/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14;/h5-6H,3H2,1-2H3,(H,11,12);/q;+1/p-1/t5-,6+;/m1./s1 C8H10NNaO5S 0 Marvin 26.1 7 2026-09-22 +C14001 InChIKey NKZMPZCWBSWAOX-IBTYICNHSA-M Marvin 26.1 7 2026-09-22 +C14002 SMILE O.[Cl-].CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-22 +C14002 InChI InChI=1S/C18H34N2O6S.ClH.H2O/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H;1H2/p-1/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1 C18H36ClN2O7S -1 Marvin 26.1 7 2026-09-22 +C14002 InChIKey LFZGYTBWUHCAKF-DCNJEFSFSA-M Marvin 26.1 7 2026-09-22 +C14007 SMILE [Na+].[Na+].CO[C@]1(N=C([O-])C2SC(S2)=C(C([O-])=N)C([O-])=O)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C([O-])=O C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-22 +C14007 InChI InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-4/b12-6-;;/t13?,15-,17+;;/m1../s1 C17H13N7Na2O8S4 -2 Marvin 26.1 7 2026-09-22 +C14007 InChIKey ZQQALMSFFARWPK-GLHLDKNHSA-J Marvin 26.1 7 2026-09-22 +C14010 SMILE O.[Na+].Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-22 +C14010 InChI InChI=1S/C19H18ClN3O5S.Na.H2O/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;;/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);;1H2/q;+1;/p-2/t13-,14+,17-;;/m1../s1 C19H18ClN3NaO6S -1 Marvin 26.1 7 2026-09-22 +C14010 InChIKey KCUWTKOTPIUBRI-VICXVTCVSA-L Marvin 26.1 7 2026-09-22 +C14015 SMILE Oc1ccccc1C([O-])=O.C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C24H27NO4 0 Marvin 26.1 7 2026-09-22 +C14015 InChI InChI=1S/C17H21NO.C7H6O3/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;8-6-4-2-1-3-5(6)7(9)10/h3-12,17H,13-14H2,1-2H3;1-4,8H,(H,9,10) C24H27NO4 0 Marvin 26.1 7 2026-09-22 +C14015 InChIKey RTSZUSOHOIFYSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14021 SMILE [Na+].[Na+].CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](C([O-])=O)c3ccsc3)C(=O)N2[C@H]1C([O-])=O C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-22 +C14021 InChI InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/p-3/t7-,8-,9+,12-;;/m1../s1 C15H13N2Na2O6S2 -1 Marvin 26.1 7 2026-09-22 +C14021 InChIKey ZBBCUBMBMZNEME-QBGWIPKPSA-K Marvin 26.1 7 2026-09-22 +C14029 SMILE [O-]C(=O)\C=C/C([O-])=O.CC(CN1c2ccccc2CCc2ccccc12)C[NH+](C)C C24H29N2O4 -1 Marvin 26.1 7 2026-09-22 +C14029 InChI InChI=1S/C20H26N2.C4H4O4/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;5-3(6)1-2-4(7)8/h4-11,16H,12-15H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1- C24H29N2O4 -1 Marvin 26.1 7 2026-09-22 +C14029 InChIKey YDGHCKHAXOUQOS-BTJKTKAUSA-M Marvin 26.1 7 2026-09-22 +C14034 SMILE CCN1CCN(C([O-])=N[C@@H](C([O-])=N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C([O-])=O)c2ccccc2)C(=O)C1=O C23H24N5O7S -3 Marvin 26.1 7 2026-09-22 +C14034 InChI InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/p-3/t13-,14-,15+,20-/m1/s1 C23H24N5O7S -3 Marvin 26.1 7 2026-09-22 +C14034 InChIKey IVBHGBMCVLDMKU-GXNBUGAJSA-K Marvin 26.1 7 2026-09-22 +C14039 SMILE ClC(Cl)=C C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C14039 InChI InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +C14039 InChIKey LGXVIGDEPROXKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14040 SMILE [O-][N+](=O)c1cccc2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-22 +C14040 InChI InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H C10H7NO2 0 Marvin 26.1 7 2026-09-22 +C14040 InChIKey RJKGJBPXVHTNJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14042 SMILE [Na+].[I-] INa 0 Marvin 26.1 7 2026-09-22 +C14042 InChI InChI=1S/HI.Na/h1H;/q;+1/p-1 INa 0 Marvin 26.1 7 2026-09-22 +C14042 InChIKey FVAUCKIRQBBSSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14043 SMILE C[C@H]1C=CC2=CCCC[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O3 0 Marvin 26.1 7 2026-09-22 +C14043 InChI InChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15+,16-,17-/m0/s1 C18H26O3 0 Marvin 26.1 7 2026-09-22 +C14043 InChIKey NXIASLUNMKAUTN-WFKFIOEPSA-N Marvin 26.1 7 2026-09-22 +C14044 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-22 +C14044 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22-,25+/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-22 +C14044 InChIKey MFDUGTOOXGORRX-ZROAIIAPSA-N Marvin 26.1 7 2026-09-22 +C14045 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C25H34O3 0 Marvin 26.1 7 2026-09-22 +C14045 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1 C25H34O3 0 Marvin 26.1 7 2026-09-22 +C14045 InChIKey CAXVJDRXJFKYQP-LKODNMENSA-N Marvin 26.1 7 2026-09-22 +C14049 SMILE [K+].[K+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59K2O16 -1 Marvin 26.1 7 2026-09-22 +C14049 InChI InChI=1S/C42H62O16.2K/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);;/q;2*+1/p-3/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1 C42H59K2O16 -1 Marvin 26.1 7 2026-09-22 +C14049 InChIKey BIVBRWYINDPWKA-VLQRKCJKSA-K Marvin 26.1 7 2026-09-22 +C14053 SMILE CS([O-])(=O)=O.CC(C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C32H44N5O8S -1 Marvin 26.1 7 2026-09-22 +C14053 InChI InChI=1S/C31H41N5O5.CH4O3S/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;1-5(2,3)4/h6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);1H3,(H,2,3,4)/p-1/t19-,21-,23-,24+,26+,30-,31+;/m1./s1 C32H44N5O8S -1 Marvin 26.1 7 2026-09-22 +C14053 InChIKey UOOWRCRLTSXSAV-GSZJWLEYSA-M Marvin 26.1 7 2026-09-22 +C14054 SMILE CS([O-])(=O)=O.CC[C@H](C)[C@@H]1N2C(=O)[C@@](O[C@@]2(O)[C@@H]2CCCN2C1=O)(N=C([O-])[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1)C(C)C C33H46N5O8S -1 Marvin 26.1 7 2026-09-22 +C14054 InChI 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InChI=1S/C40H67NO14/c1-22(2)18-30(45)53-38-26(6)51-32(21-40(38,7)48)54-35-25(5)52-39(34(47)33(35)41(8)9)55-36-27(16-17-42)19-23(3)28(43)15-13-11-12-14-24(4)50-31(46)20-29(44)37(36)49-10/h11-13,15,17,22-29,32-39,43-44,47-48H,14,16,18-21H2,1-10H3/p+1/b12-11+,15-13+/t23-,24-,25-,26+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C40H68NO14 1 Marvin 26.1 7 2026-09-22 +C14056 InChIKey IEMDOFXTVAPVLX-YWQHLDGFSA-O Marvin 26.1 7 2026-09-22 +C14057 SMILE CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C41H68NO15 1 Marvin 26.1 7 2026-09-22 +C14057 InChI 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InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/p+1/b13-12+,16-14+/t22-,23-,24-,25+,27+,28+,29-,32+,33-,34-,35-,36+,37+,38+,39+,40-/m1/s1 C40H66NO15 1 Marvin 26.1 7 2026-09-22 +C14059 InChIKey ABTSKZKCMFRYNP-HUFPKKMTSA-O Marvin 26.1 7 2026-09-22 +C14060 SMILE CCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C38H64NO14 1 Marvin 26.1 7 2026-09-22 +C14060 InChI InChI=1S/C38H63NO14/c1-10-28(43)51-36-24(5)49-30(20-38(36,6)46)52-33-23(4)50-37(32(45)31(33)39(7)8)53-34-25(16-17-40)18-21(2)26(41)15-13-11-12-14-22(3)48-29(44)19-27(42)35(34)47-9/h11-13,15,17,21-27,30-37,41-42,45-46H,10,14,16,18-20H2,1-9H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,25+,26+,27-,30+,31-,32-,33-,34+,35+,36+,37+,38-/m1/s1 C38H64NO14 1 Marvin 26.1 7 2026-09-22 +C14060 InChIKey CQSPEFZMAFYKML-RQWHEHCQSA-O Marvin 26.1 7 2026-09-22 +C14061 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)OC(C)=O C39H64NO15 1 Marvin 26.1 7 2026-09-22 +C14061 InChI InChI=1S/C39H63NO15/c1-21-18-27(16-17-41)35(36(48-10)29(52-25(5)42)19-30(45)49-22(2)14-12-11-13-15-28(21)44)55-38-33(46)32(40(8)9)34(23(3)51-38)54-31-20-39(7,47)37(24(4)50-31)53-26(6)43/h11-13,15,17,21-24,27-29,31-38,44,46-47H,14,16,18-20H2,1-10H3/p+1/b12-11+,15-13+/t21-,22-,23-,24+,27+,28+,29-,31+,32-,33-,34-,35+,36+,37+,38+,39-/m1/s1 C39H64NO15 1 Marvin 26.1 7 2026-09-22 +C14061 InChIKey ZGKBDJKFINKSNH-FRFMCBNZSA-O Marvin 26.1 7 2026-09-22 +C14062 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C C37H62NO14 1 Marvin 26.1 7 2026-09-22 +C14062 InChI InChI=1S/C37H61NO14/c1-20-17-25(15-16-39)33(34(46-9)27(42)18-28(43)47-21(2)13-11-10-12-14-26(20)41)52-36-31(44)30(38(7)8)32(22(3)49-36)51-29-19-37(6,45)35(23(4)48-29)50-24(5)40/h10-12,14,16,20-23,25-27,29-36,41-42,44-45H,13,15,17-19H2,1-9H3/p+1/b11-10+,14-12+/t20-,21-,22-,23+,25+,26+,27-,29+,30-,31-,32-,33+,34+,35+,36+,37-/m1/s1 C37H62NO14 1 Marvin 26.1 7 2026-09-22 +C14062 InChIKey LOJFCOBMHWVESZ-MXYURFFASA-O Marvin 26.1 7 2026-09-22 +C14063 SMILE CCCCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)O)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1[NH+](C)C C41H70NO14 1 Marvin 26.1 7 2026-09-22 +C14063 InChI InChI=1S/C41H69NO14/c1-10-11-13-18-31(46)54-39-27(5)52-33(23-41(39,6)49)55-36-26(4)53-40(35(48)34(36)42(7)8)56-37-28(19-20-43)21-24(2)29(44)17-15-12-14-16-25(3)51-32(47)22-30(45)38(37)50-9/h12,14-15,17,20,24-30,33-40,44-45,48-49H,10-11,13,16,18-19,21-23H2,1-9H3/p+1/b14-12+,17-15+/t24-,25-,26-,27+,28+,29+,30-,33+,34-,35-,36-,37+,38+,39+,40+,41-/m1/s1 C41H70NO14 1 Marvin 26.1 7 2026-09-22 +C14063 InChIKey CUDHGRIZNLIHBG-TYBIZVFLSA-O Marvin 26.1 7 2026-09-22 +C14064 SMILE CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O[*])[C@H](C)O2)[C@@H]([C@H]1O)[NH+](C)C)O[*] C35H58NO13R2 1 Marvin 26.1 7 2026-09-22 +C14077 SMILE c1ccc2c3nc(nc4nc([n-]c5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1 C32H17N8 -1 Marvin 26.1 7 2026-09-22 +C14077 InChI InChI=1S/C32H17N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H-,33,34,35,36,37,38,39,40)/q-1 C32H17N8 -1 Marvin 26.1 7 2026-09-22 +C14077 InChIKey YSZJMRCSMGEWDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14078 SMILE [Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)N=Nc1ccc(cc1)-c1ccc(cc1)N=Nc1cc(c2ccccc2c1N)S([O-])(=O)=O C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-22 +C14078 InChI InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2 C32H22N6Na2O6S2 0 Marvin 26.1 7 2026-09-22 +C14078 InChIKey IQFVPQOLBLOTPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C14079 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C14079 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C14079 InChIKey PFTAWBLQPZVEMU-HIFRSBDPSA-N Marvin 26.1 7 2026-09-22 +C14081 SMILE [Cl-].Cc1ccc(Nc2nccs2)c(O)c1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-22 +C14081 InChI InChI=1S/C10H10N2OS.ClH/c1-7-2-3-8(9(13)6-7)12-10-11-4-5-14-10;/h2-6,13H,1H3,(H,11,12);1H/p-1 C10H10ClN2OS -1 Marvin 26.1 7 2026-09-22 +C14081 InChIKey OAQDENGCTUPZEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14082 SMILE Cc1cccc2ccccc12 C11H10 0 Marvin 26.1 7 2026-09-22 +C14082 InChI InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3 C11H10 0 Marvin 26.1 7 2026-09-22 +C14082 InChIKey QPUYECUOLPXSFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14083 SMILE Cc1cccc2C=C[C@H](O)[C@H](O)c12 C11H12O2 0 Marvin 26.1 7 2026-09-22 +C14083 InChI InChI=1S/C11H12O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,9,11-13H,1H3/t9-,11-/m0/s1 C11H12O2 0 Marvin 26.1 7 2026-09-22 +C14083 InChIKey DHOOIOZYXOGWHB-ONGXEEELSA-N Marvin 26.1 7 2026-09-22 +C14084 SMILE Cc1cccc2ccc(O)c(O)c12 C11H10O2 0 Marvin 26.1 7 2026-09-22 +C14084 InChI InChI=1S/C11H10O2/c1-7-3-2-4-8-5-6-9(12)11(13)10(7)8/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-22 +C14084 InChIKey KYYXBLAPBDWXFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14085 SMILE Cc1cccc2C=CC(O)(Oc12)C([O-])=O C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C14085 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8-5-6-11(14,10(12)13)15-9(7)8/h2-6,14H,1H3,(H,12,13)/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C14085 InChIKey NDNLINRFIZVPBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14086 SMILE Cc1cccc(\C=C\C(=O)C([O-])=O)c1O C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C14086 InChI InChI=1S/C11H10O4/c1-7-3-2-4-8(10(7)13)5-6-9(12)11(14)15/h2-6,13H,1H3,(H,14,15)/p-1/b6-5+ C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C14086 InChIKey DWONKORAGIKGGD-AATRIKPKSA-M Marvin 26.1 7 2026-09-22 +C14087 SMILE Cc1cccc(C=O)c1O C8H8O2 0 Marvin 26.1 7 2026-09-22 +C14087 InChI InChI=1S/C8H8O2/c1-6-3-2-4-7(5-9)8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C14087 InChIKey IPPQNXSAJZOTJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14088 SMILE Cc1cccc(C([O-])=O)c1O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C14088 InChI InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +C14088 InChIKey WHSXTWFYRGOBGO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14089 SMILE OCc1cccc2ccccc12 C11H10O 0 Marvin 26.1 7 2026-09-22 +C14089 InChI InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 C11H10O 0 Marvin 26.1 7 2026-09-22 +C14089 InChIKey PBLNHHSDYFYZNC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14090 SMILE O=Cc1cccc2ccccc12 C11H8O 0 Marvin 26.1 7 2026-09-22 +C14090 InChI InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C11H8O 0 Marvin 26.1 7 2026-09-22 +C14090 InChIKey SQAINHDHICKHLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14091 SMILE [O-]C(=O)c1cccc2ccccc12 C11H7O2 -1 Marvin 26.1 7 2026-09-22 +C14091 InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)Cc1ccc2ccccc2c1 C36H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14116 InChI InChI=1S/C36H48N7O19P3S/c1-36(2,30(48)33(49)39-10-9-25(44)38-11-12-66-35(50)23(15-26(45)46)14-20-7-8-21-5-3-4-6-22(21)13-20)17-59-65(56,57)62-64(54,55)58-16-24-29(61-63(51,52)53)28(47)34(60-24)43-19-42-27-31(37)40-18-41-32(27)43/h3-8,13,18-19,23-24,28-30,34,47-48H,9-12,14-17H2,1-2H3,(H,38,44)(H,39,49)(H,45,46)(H,54,55)(H,56,57)(H2,37,40,41)(H2,51,52,53)/p-6/t23?,24-,28-,29-,30+,34-/m1/s1 C36H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14116 InChIKey BLFNYMNSRZKVBB-JIFARLPCSA-H Marvin 26.1 7 2026-09-22 +C14117 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C\c1ccc2ccccc2c1 C36H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14117 InChI 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InChI=1S/C36H48N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,27-30,34,47-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,27?,28-,29-,30?,34-/m1/s1 C36H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C14118 InChIKey RMOYWSYICKVNGV-JRBQSZAISA-H Marvin 26.1 7 2026-09-22 +C14119 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CC([O-])=O)C(=O)c1ccc2ccccc2c1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C14119 InChI InChI=1S/C36H46N7O20P3S/c1-36(2,30(49)33(50)39-10-9-24(44)38-11-12-67-35(51)22(14-25(45)46)27(47)21-8-7-19-5-3-4-6-20(19)13-21)16-60-66(57,58)63-65(55,56)59-15-23-29(62-64(52,53)54)28(48)34(61-23)43-18-42-26-31(37)40-17-41-32(26)43/h3-8,13,17-18,22-23,28-30,34,48-49H,9-12,14-16H2,1-2H3,(H,38,44)(H,39,50)(H,45,46)(H,55,56)(H,57,58)(H2,37,40,41)(H2,52,53,54)/p-6/t22?,23-,28-,29-,30+,34-/m1/s1 C36H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C14119 InChIKey GXAPHCAQTPKOBU-GKUVPWJKSA-H Marvin 26.1 7 2026-09-22 +C14120 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C14120 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C14120 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-22 +C14122 SMILE COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)C(O)(CC[NH+](C)C)c1cccc2ccccc12 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-22 +C14122 InChI InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+1/t30-,32-/m1/s1 C32H32BrN2O2 1 Marvin 26.1 7 2026-09-22 +C14122 InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-O Marvin 26.1 7 2026-09-22 +C14123 SMILE CC(C)(C)c1cnc(CSc2cnc(CC(=O)Nc3ccc(C[NH2+]C(CO)CO)cc3)s2)o1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-22 +C14123 InChI InChI=1S/C23H30N4O4S2/c1-23(2,3)18-10-25-20(31-18)14-32-22-11-26-21(33-22)8-19(30)27-16-6-4-15(5-7-16)9-24-17(12-28)13-29/h4-7,10-11,17,24,28-29H,8-9,12-14H2,1-3H3,(H,27,30)/p+1 C23H31N4O4S2 1 Marvin 26.1 7 2026-09-22 +C14123 InChIKey UFOXIKRFTOAYEM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14125 SMILE CC(C)c1nc(sc1C([O-])=NC[C@H](NS(=O)(=O)c1ccccc1)C([O-])=O)N1CCC(CC1)C1CC[NH2+]CC1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C14125 InChI InChI=1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/p-1/t21-/m0/s1 C26H36N5O5S2 -1 Marvin 26.1 7 2026-09-22 +C14125 InChIKey MEZPFQCSPHLLNE-NRFANRHFSA-M Marvin 26.1 7 2026-09-22 +C14126 SMILE COc1ccc(cc1OC)S(=O)(=O)[N-]c1nc(cs1)-c1cccc(c1)[N+]([O-])=O C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-22 +C14126 InChI InChI=1S/C17H14N3O6S2/c1-25-15-7-6-13(9-16(15)26-2)28(23,24)19-17-18-14(10-27-17)11-4-3-5-12(8-11)20(21)22/h3-10H,1-2H3/q-1 C17H14N3O6S2 -1 Marvin 26.1 7 2026-09-22 +C14126 InChIKey OVHKVTFKWLLESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14127 SMILE COc1cc(O)c(cc1OC)C([O-])=Nc1nc(cs1)C(O)=NCC[NH+](C(C)C)C(C)C C21H30N4O5S 0 Marvin 26.1 7 2026-09-22 +C14127 InChI InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27) C21H30N4O5S 0 Marvin 26.1 7 2026-09-22 +C14127 InChIKey TWHZNAUBXFZMCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14128 SMILE Clc1ccc(cc1Cl)C1=C(SC(=[NH2+])N1)c1ccncc1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-22 +C14128 InChI InChI=1S/C14H9Cl2N3S/c15-10-2-1-9(7-11(10)16)12-13(20-14(17)19-12)8-3-5-18-6-4-8/h1-7H,(H2,17,19)/p+1 C14H10Cl2N3S 1 Marvin 26.1 7 2026-09-22 +C14128 InChIKey BEPGKLOHQTXUHX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14129 SMILE COc1cc(Cl)c(cc1C)-c1nc(sc1C)N(CC#C)[C@@H](CC1CC1)c1ccc(C)c(F)c1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-22 +C14129 InChI InChI=1S/C27H28ClFN2OS/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3/t24-/m0/s1 C27H28ClFN2OS 0 Marvin 26.1 7 2026-09-22 +C14129 InChIKey IEAKXXNRGSLYTQ-DEOSSOPVSA-N Marvin 26.1 7 2026-09-22 +C14130 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-22 +C14130 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14130 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14131 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +C14131 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +C14131 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +C14132 SMILE CCCCCCCCc1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-22 +C14132 InChI InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3 C14H22O 0 Marvin 26.1 7 2026-09-22 +C14132 InChIKey NTDQQZYCCIDJRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14133 SMILE ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl C14H8Cl4 0 Marvin 26.1 7 2026-09-22 +C14133 InChI InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H C14H8Cl4 0 Marvin 26.1 7 2026-09-22 +C14133 InChIKey ZDYJWDIWLRZXDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14134 SMILE C(=C(c1ccccc1)c1ccccc1)c1ccccc1 C20H16 0 Marvin 26.1 7 2026-09-22 +C14134 InChI InChI=1S/C20H16/c1-4-10-17(11-5-1)16-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16H C20H16 0 Marvin 26.1 7 2026-09-22 +C14134 InChIKey MKYQPGPNVYRMHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14135 SMILE CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 C17H22N2 0 Marvin 26.1 7 2026-09-22 +C14135 InChI InChI=1S/C17H22N2/c1-18(2)16-9-5-14(6-10-16)13-15-7-11-17(12-8-15)19(3)4/h5-12H,13H2,1-4H3 C17H22N2 0 Marvin 26.1 7 2026-09-22 +C14135 InChIKey JNRLEMMIVRBKJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14136 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl C14H11Cl3O2 0 Marvin 26.1 7 2026-09-22 +C14136 InChI InChI=1S/C14H11Cl3O2/c15-14(16,17)13(9-1-5-11(18)6-2-9)10-3-7-12(19)8-4-10/h1-8,13,18-19H C14H11Cl3O2 0 Marvin 26.1 7 2026-09-22 +C14136 InChIKey IUGDILGOLSSKNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14137 SMILE Oc1ccc2OC(=CC(=O)c2c1)c1ccccc1 C15H10O3 0 Marvin 26.1 7 2026-09-22 +C14137 InChI InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-22 +C14137 InChIKey GPZYYYGYCRFPBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14138 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-22 +C14138 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14138 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14139 SMILE CCC(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14139 InChI InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14139 InChIKey ZUTYZAFDFLLILI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14142 SMILE CCC(C)c1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-22 +C14142 InChI InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 C10H14 0 Marvin 26.1 7 2026-09-22 +C14142 InChIKey ZJMWRROPUADPEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14143 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14143 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14143 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +C14144 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14144 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C14144 InChIKey ZFXICKRXPZTFPB-KCQRSJHASA-H Marvin 26.1 7 2026-09-22 +C14145 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C14145 InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C14145 InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-22 +C14146 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +C14146 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27-30,39H,13,15,17,21,26,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-22 +C14146 InChIKey IGABZIVJSNQMPZ-FILYMEKXSA-N Marvin 26.1 7 2026-09-22 +C14147 SMILE [NH2+]=C1NC(=[NH2+])NC(N1)=[NH+]C1CC1 C6H13N6 3 Marvin 26.1 7 2026-09-22 +C14147 InChI InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)/p+3 C6H13N6 3 Marvin 26.1 7 2026-09-22 +C14147 InChIKey LVQDKIWDGQRHTE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C14148 SMILE [O-]C1=[NH+]C(=[NH2+])NC(N1)=[NH+]C1CC1 C6H11N5O 2 Marvin 26.1 7 2026-09-22 +C14148 InChI InChI=1S/C6H9N5O/c7-4-9-5(8-3-1-2-3)11-6(12)10-4/h3H,1-2H2,(H4,7,8,9,10,11,12)/p+2 C6H11N5O 2 Marvin 26.1 7 2026-09-22 +C14148 InChIKey YWSPFJMRXWALBW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C14149 SMILE [O-]C1=NC(=NC2CC2)[NH+]=C([O-])[N-]1 C6H6N4O2 -2 Marvin 26.1 7 2026-09-22 +C14149 InChI InChI=1S/C6H7N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H7N4O2 -1 Marvin 26.1 7 2026-09-22 +C14149 InChIKey IBTWXWSVWJXZRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14150 SMILE [NH3+]C1CC1 C3H8N 1 Marvin 26.1 7 2026-09-22 +C14150 InChI InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2/p+1 C3H8N 1 Marvin 26.1 7 2026-09-22 +C14150 InChIKey HTJDQJBWANPRPF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14151 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C14151 InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C14151 InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-22 +C14152 SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +C14152 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21?,22?,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +C14152 InChIKey WGVKWNUPNGFDFJ-CBIUGAAKSA-N Marvin 26.1 7 2026-09-22 +C14153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-22 +C14153 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-22 +C14153 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-22 +C14154 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +C14154 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +C14154 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-22 +C14155 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +C14155 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +C14155 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-22 +C14156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-22 +C14156 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-22 +C14156 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-22 +C14157 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14157 InChI InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-27(22,6)14-12-24-26(5)13-11-21(29)15-20(26)16-25(30)28(23,24)31/h7-8,16-19,21-25,29-31H,9-15H2,1-6H3/b8-7+/t18?,19-,21+,22-,23-,24-,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14157 InChIKey BGFRISIFIPOKIE-NSBKTGGPSA-N Marvin 26.1 7 2026-09-22 +C14158 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(CO)CC[C@H](O)CC3=C[C@H](O)[C@@]21O C28H46O4 0 Marvin 26.1 7 2026-09-22 +C14158 InChI InChI=1S/C28H46O4/c1-17(2)18(3)6-7-19(4)22-8-9-23-26(22,5)12-11-24-27(16-29)13-10-21(30)14-20(27)15-25(31)28(23,24)32/h6-7,15,17-19,21-25,29-32H,8-14,16H2,1-5H3/b7-6+/t18?,19-,21+,22-,23-,24-,25+,26-,27-,28-/m1/s1 C28H46O4 0 Marvin 26.1 7 2026-09-22 +C14158 InChIKey SYIBODKBOJFRIS-AZEALQJHSA-N Marvin 26.1 7 2026-09-22 +C14159 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14159 InChI InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-24-22(12-14-27(20,21)5)28(6)13-11-19(29)15-23(28)25(30)26(24)31/h7-8,15-22,24-26,29-31H,9-14H2,1-6H3/b8-7+/t17?,18-,19+,20-,21+,22+,24+,25+,26+,27-,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14159 InChIKey DMGVMSPIKNEWJI-DFSZRRHNSA-N Marvin 26.1 7 2026-09-22 +C14160 SMILE CC(C)C(C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@]45C[C@@]4(CC[C@H](O)C5)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14160 InChI InChI=1S/C28H46O3/c1-16(2)17(3)6-7-18(4)20-8-9-21-23-22(11-12-26(20,21)5)27-13-10-19(29)14-28(27,15-27)25(31)24(23)30/h6-7,16-25,29-31H,8-15H2,1-5H3/b7-6+/t17?,18-,19+,20-,21+,22+,23+,24+,25-,26-,27+,28-/m1/s1 C28H46O3 0 Marvin 26.1 7 2026-09-22 +C14160 InChIKey CREDXYMKNYHUGY-DEEMEZQZSA-N Marvin 26.1 7 2026-09-22 +C14161 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-22 +C14161 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-22 +C14161 InChIKey QYXZQZMPZUEEML-SQLMURCQSA-M Marvin 26.1 7 2026-09-22 +C14162 SMILE C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O4 -1 Marvin 26.1 7 2026-09-22 +C14162 InChI InChI=1S/C20H26O4/c1-11-8-20-9-12(11)4-5-13(20)19-7-3-6-18(2,17(23)24-10-19)15(19)14(20)16(21)22/h12-15H,1,3-10H2,2H3,(H,21,22)/p-1/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H25O4 -1 Marvin 26.1 7 2026-09-22 +C14162 InChIKey MXCOJKLBLFWFNI-CXXOJBQZSA-M Marvin 26.1 7 2026-09-22 +C14163 SMILE Oc1ccccc1C(=O)Oc1ccccc1 C13H10O3 0 Marvin 26.1 7 2026-09-22 +C14163 InChI InChI=1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H C13H10O3 0 Marvin 26.1 7 2026-09-22 +C14163 InChIKey ZQBAKBUEJOMQEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14164 SMILE CC([O-])=[NH+]c1c(I)cc(I)c(C([O-])=O)c1I C9H5I3NO3 -1 Marvin 26.1 7 2026-09-22 +C14164 InChI InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)/p-1 C9H5I3NO3 -1 Marvin 26.1 7 2026-09-22 +C14164 InChIKey GNOGSFBXBWBTIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14165 SMILE CN(C(C)=O)c1c(I)c([NH+]=C(C)[O-])c(I)c(C([O-])=O)c1I C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-22 +C14165 InChI InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)/p-1 C12H10I3N2O4 -1 Marvin 26.1 7 2026-09-22 +C14165 InChIKey GGGDNPWHMNJRFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14166 SMILE COC(=O)C1(CC(C)(C)[NH+](C)C(C)(C)C1)OC(=O)c1ccccc1 C19H28NO4 1 Marvin 26.1 7 2026-09-22 +C14166 InChI InChI=1S/C19H27NO4/c1-17(2)12-19(16(22)23-6,13-18(3,4)20(17)5)24-15(21)14-10-8-7-9-11-14/h7-11H,12-13H2,1-6H3/p+1 C19H28NO4 1 Marvin 26.1 7 2026-09-22 +C14166 InChIKey MJMZACWQGQGLBI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14167 SMILE CC1CC(CC(C)(C)[NH2+]1)OC(=O)c1ccccc1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C14167 InChI InChI=1S/C15H21NO2/c1-11-9-13(10-15(2,3)16-11)18-14(17)12-7-5-4-6-8-12/h4-8,11,13,16H,9-10H2,1-3H3/p+1 C15H22NO2 1 Marvin 26.1 7 2026-09-22 +C14167 InChIKey ZYHGIAPHLSTGMX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14168 SMILE C[NH+](C)CCCOC(=O)c1ccccc1 C12H18NO2 1 Marvin 26.1 7 2026-09-22 +C14168 InChI InChI=1S/C12H17NO2/c1-13(2)9-6-10-15-12(14)11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-22 +C14168 InChIKey HYFRSDYVPRIFOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14169 SMILE CCC(C)(C[NH+](C)C)OC(=O)c1ccccc1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +C14169 InChI InChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +C14169 InChIKey FDMBBCOBEAVDAO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14170 SMILE COC(=O)c1ccc(N)cc1O C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C14170 InChI InChI=1S/C8H9NO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C14170 InChIKey QQOXBFUTRLDXDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14171 SMILE COC(=O)c1ccc(O)c(N)c1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C14171 InChI InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +C14171 InChIKey VNQABZCSYCTZMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14172 SMILE CC(C[NH2+]C1CCCCC1)OC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C14172 InChI InChI=1S/C16H23NO2/c1-13(12-17-15-10-6-3-7-11-15)19-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C14172 InChIKey DKLKMKYDWHYZTD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14173 SMILE CC1CCCC[NH+]1CCCOC(=O)c1ccccc1 C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C14173 InChI InChI=1S/C16H23NO2/c1-14-8-5-6-11-17(14)12-7-13-19-16(18)15-9-3-2-4-10-15/h2-4,9-10,14H,5-8,11-13H2,1H3/p+1 C16H24NO2 1 Marvin 26.1 7 2026-09-22 +C14173 InChIKey YQKAVWCGQQXBGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14174 SMILE CC[NH+](CC)C(C)C(OC(=O)c1ccccc1)c1ccccc1 C20H26NO2 1 Marvin 26.1 7 2026-09-22 +C14174 InChI InChI=1S/C20H25NO2/c1-4-21(5-2)16(3)19(17-12-8-6-9-13-17)23-20(22)18-14-10-7-11-15-18/h6-16,19H,4-5H2,1-3H3/p+1 C20H26NO2 1 Marvin 26.1 7 2026-09-22 +C14174 InChIKey YOGZOJPVXCHKKZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14175 SMILE CCOC(=O)c1ccccc1C(=O)OCC C12H14O4 0 Marvin 26.1 7 2026-09-22 +C14175 InChI InChI=1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3 C12H14O4 0 Marvin 26.1 7 2026-09-22 +C14175 InChIKey FLKPEMZONWLCSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14176 SMILE ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H6Cl8 0 Marvin 26.1 7 2026-09-22 +C14176 InChI InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2 C10H6Cl8 0 Marvin 26.1 7 2026-09-22 +C14176 InChIKey BIWJNBZANLAXMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14177 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +C14177 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +C14177 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C14178 SMILE [NH3+][C@@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +C14178 InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m0/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +C14178 InChIKey QOYUHKALUMVCHB-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +C14179 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-22 +C14179 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-22 +C14179 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C14180 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +C14180 InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +C14180 InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +C14181 SMILE NS(=O)(=O)c1nc2ccccc2s1 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +C14181 InChI InChI=1S/C7H6N2O2S2/c8-13(10,11)7-9-5-3-1-2-4-6(5)12-7/h1-4H,(H2,8,10,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +C14181 InChIKey SDYMYAFSQACTQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14182 SMILE NS(=O)(=O)c1cccc(c1)S(N)(=O)=O C6H8N2O4S2 0 Marvin 26.1 7 2026-09-22 +C14182 InChI InChI=1S/C6H8N2O4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H,(H2,7,9,10)(H2,8,11,12) C6H8N2O4S2 0 Marvin 26.1 7 2026-09-22 +C14182 InChIKey HUYYFHGIHVULSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14183 SMILE C[C@H]1C=CC2=CCC[C@H](O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1 C18H26O4 0 Marvin 26.1 7 2026-09-22 +C14183 InChI InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14+,15-,16-,18-/m0/s1 C18H26O4 0 Marvin 26.1 7 2026-09-22 +C14183 InChIKey WWSNTLOVYSRDEL-DZSDEGEFSA-N Marvin 26.1 7 2026-09-22 +C14184 SMILE ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl C10Cl12 0 Marvin 26.1 7 2026-09-22 +C14184 InChI InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18 C10Cl12 0 Marvin 26.1 7 2026-09-22 +C14184 InChIKey GVYLCNUFSHDAAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14185 SMILE ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C10H5Cl7 0 Marvin 26.1 7 2026-09-22 +C14185 InChI InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H C10H5Cl7 0 Marvin 26.1 7 2026-09-22 +C14185 InChIKey FRCCEHPWNOQAEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14186 SMILE COC1=NC([N-]C(N1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5O 1 Marvin 26.1 7 2026-09-22 +C14186 InChI InChI=1S/C10H18N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5O 1 Marvin 26.1 7 2026-09-22 +C14186 InChIKey VXLNUYCCULCXKR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C14187 SMILE Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl C14H9Cl5 0 Marvin 26.1 7 2026-09-22 +C14187 InChI InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H C14H9Cl5 0 Marvin 26.1 7 2026-09-22 +C14187 InChIKey CVUGPAFCQJIYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14188 SMILE CC(C)(C)c1cccc(O)c1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14188 InChI InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14188 InChIKey CYEKUDPFXBLGHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14189 SMILE Oc1ccc(cc1)-c1c(Cl)cc(Cl)cc1Cl C12H7Cl3O 0 Marvin 26.1 7 2026-09-22 +C14189 InChI InChI=1S/C12H7Cl3O/c13-8-5-10(14)12(11(15)6-8)7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl3O 0 Marvin 26.1 7 2026-09-22 +C14189 InChIKey LTQJFLVGNGVJCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14190 SMILE Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H6Cl4O 0 Marvin 26.1 7 2026-09-22 +C14190 InChI InChI=1S/C12H6Cl4O/c13-9-5-8(10(14)12(16)11(9)15)6-1-3-7(17)4-2-6/h1-5,17H C12H6Cl4O 0 Marvin 26.1 7 2026-09-22 +C14190 InChIKey RESKVBRHSNTJNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14191 SMILE Oc1ccc(cc1)-c1ccc(O)cc1Cl C12H9ClO2 0 Marvin 26.1 7 2026-09-22 +C14191 InChI InChI=1S/C12H9ClO2/c13-12-7-10(15)5-6-11(12)8-1-3-9(14)4-2-8/h1-7,14-15H C12H9ClO2 0 Marvin 26.1 7 2026-09-22 +C14191 InChIKey SDDOUBZCBHJDLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14192 SMILE Oc1ccc(cc1)-c1c(Cl)cccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14192 InChI InChI=1S/C12H8Cl2O/c13-10-2-1-3-11(14)12(10)8-4-6-9(15)7-5-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14192 InChIKey WJZSSXLAIVPJLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14193 SMILE Oc1ccc(cc1)-c1cc(Cl)ccc1Cl C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14193 InChI InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14193 InChIKey BTORSXCJJIWNIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14194 SMILE Oc1c(Cl)cc(cc1Cl)-c1cc(Cl)c([O-])c(Cl)c1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-22 +C14194 InChI InChI=1S/C12H6Cl4O2/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-22 +C14194 InChIKey YCYDXOVJXVALHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14195 SMILE Oc1ccc(cc1)-c1ccc(Cl)cc1 C12H9ClO 0 Marvin 26.1 7 2026-09-22 +C14195 InChI InChI=1S/C12H9ClO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H C12H9ClO 0 Marvin 26.1 7 2026-09-22 +C14195 InChIKey ICVFJPSNAUMFCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14196 SMILE Oc1ccc(cc1)-c1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-22 +C14196 InChI InChI=1S/C12H6Cl4O2/c13-8-7(5-1-3-6(17)4-2-5)9(14)11(16)12(18)10(8)15/h1-4,17-18H/p-1 C12H5Cl4O2 -1 Marvin 26.1 7 2026-09-22 +C14196 InChIKey ZTJLKJPIKUPJIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14197 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)ccc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14197 InChI InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14197 InChIKey RKIONRVDQIIZMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14198 SMILE Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14198 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(14)9(6(15)2-4)10-7(16)3-8(19)11(17)12(10)18/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14198 InChIKey CTRVPKRXJXIHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14199 SMILE Clc1ccc(Cl)c(c1)-c1cc(Cl)ccc1Cl C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C14199 InChI InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C14199 InChIKey HCWZEPKLWVAEOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14200 SMILE CC(C)(C)c1ccc(O)cc1 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14200 InChI InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +C14200 InChIKey QHPQWRBYOIRBIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14201 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14201 InChI InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14201 InChIKey MVWHGTYKUMDIHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14202 SMILE Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14202 InChI InChI=1S/C12H4Cl6/c13-5-1-7(15)11(8(16)2-5)12-9(17)3-6(14)4-10(12)18/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14202 InChIKey ICOAEPDGFWLUTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14203 SMILE Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14203 InChI InChI=1S/C12H4Cl6O/c13-4-1-5(10(17)6(14)2-4)9-11(18)7(15)3-8(16)12(9)19/h1-3,19H C12H4Cl6O 0 Marvin 26.1 7 2026-09-22 +C14203 InChIKey DAGZTNVPVSJCJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14204 SMILE CC(C)(O)C([O-])=[NH+]c1ccc(c(c1)C(F)(F)F)[N+]([O-])=O C11H11F3N2O4 0 Marvin 26.1 7 2026-09-22 +C14204 InChI InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17) C11H11F3N2O4 0 Marvin 26.1 7 2026-09-22 +C14204 InChIKey YPQLFJODEKMJEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14205 SMILE CC(C)(C)CC(C)(C)c1ccc(O)cc1 C14H22O 0 Marvin 26.1 7 2026-09-22 +C14205 InChI InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3 C14H22O 0 Marvin 26.1 7 2026-09-22 +C14205 InChIKey ISAVYTVYFVQUDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14206 SMILE CC(OC([O-])=[NH+]c1cc(Cl)cc(Cl)c1)(C=C)C([O-])=O C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-22 +C14206 InChI InChI=1S/C12H11Cl2NO4/c1-3-12(2,10(16)17)19-11(18)15-9-5-7(13)4-8(14)6-9/h3-6H,1H2,2H3,(H,15,18)(H,16,17)/p-1 C12H10Cl2NO4 -1 Marvin 26.1 7 2026-09-22 +C14206 InChIKey KTXGWKXVQGCPAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14207 SMILE CC(O)(C=C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1 C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C14207 InChI InChI=1S/C11H11Cl2NO2/c1-3-11(2,16)10(15)14-9-5-7(12)4-8(13)6-9/h3-6,16H,1H2,2H3,(H,14,15) C11H11Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C14207 InChIKey FBYYIBNYONAZCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14208 SMILE CCC(=O)[C@@]1(C)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C C22H30O2 0 Marvin 26.1 7 2026-09-22 +C14208 InChI InChI=1S/C22H30O2/c1-4-20(24)22(3)12-10-19-18-7-5-14-13-15(23)6-8-16(14)17(18)9-11-21(19,22)2/h13,18-19H,4-12H2,1-3H3/t18-,19+,21+,22-/m1/s1 C22H30O2 0 Marvin 26.1 7 2026-09-22 +C14208 InChIKey QFFCYTLOTYIJMR-XMGTWHOFSA-N Marvin 26.1 7 2026-09-22 +C14209 SMILE C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +C14209 InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +C14209 InChIKey QOZFCKXEVSGWGS-ZHIYBZGJSA-N Marvin 26.1 7 2026-09-22 +C14210 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-22 +C14210 InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C14210 InChIKey BTTWKVFKBPAFDK-LOVVWNRFSA-N Marvin 26.1 7 2026-09-22 +C14211 SMILE CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 C19H20O4 0 Marvin 26.1 7 2026-09-22 +C14211 InChI InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3 C19H20O4 0 Marvin 26.1 7 2026-09-22 +C14211 InChIKey IRIAEXORFWYRCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14212 SMILE COc1ccc2C(=C(CCc2c1)c1ccccc1)c1ccc(OCC[NH+]2CCCC2)cc1 C29H32NO2 1 Marvin 26.1 7 2026-09-22 +C14212 InChI InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3/p+1 C29H32NO2 1 Marvin 26.1 7 2026-09-22 +C14212 InChIKey JEYWNNAZDLFBFF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C14213 SMILE Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1 C19H14O3 0 Marvin 26.1 7 2026-09-22 +C14213 InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H C19H14O3 0 Marvin 26.1 7 2026-09-22 +C14213 InChIKey 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Clc1cccc(c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C14365 InChI InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C14365 InChIKey BQENMISTWGTJIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14366 SMILE Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1ccccc1 C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C14366 InChI InChI=1S/C12H5Cl5/c13-8-7(6-4-2-1-3-5-6)9(14)11(16)12(17)10(8)15/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C14366 InChIKey GGMPTLAAIUQMIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14367 SMILE Clc1cc(Cl)c(Cl)c(c1)-c1cc(Cl)cc(Cl)c1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14367 InChI InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14367 InChIKey AJKLKINFZLWHQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14368 SMILE Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C12Cl10 0 Marvin 26.1 7 2026-09-22 +C14368 InChI InChI=1S/C12Cl10/c13-3-1(4(14)8(18)11(21)7(3)17)2-5(15)9(19)12(22)10(20)6(2)16 C12Cl10 0 Marvin 26.1 7 2026-09-22 +C14368 InChIKey ONXPZLFXDMAPRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14369 SMILE Clc1ccc(Cl)c(c1Cl)-c1c(Cl)ccc(Cl)c1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14369 InChI InChI=1S/C12H4Cl6/c13-5-1-3-7(15)11(17)9(5)10-6(14)2-4-8(16)12(10)18/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C14369 InChIKey FZFUUSROAHKTTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14370 SMILE Oc1c(Cl)cc(Cl)cc1-c1ccccc1 C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14370 InChI InChI=1S/C12H8Cl2O/c13-9-6-10(12(15)11(14)7-9)8-4-2-1-3-5-8/h1-7,15H C12H8Cl2O 0 Marvin 26.1 7 2026-09-22 +C14370 InChIKey AFXPPGXJWHJULD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14371 SMILE [O-]c1c(Cl)cc(cc1Cl)-c1ccccc1 C12H7Cl2O -1 Marvin 26.1 7 2026-09-22 +C14371 InChI InChI=1S/C12H8Cl2O/c13-10-6-9(7-11(14)12(10)15)8-4-2-1-3-5-8/h1-7,15H/p-1 C12H7Cl2O -1 Marvin 26.1 7 2026-09-22 +C14371 InChIKey HHFXDKAXCKUSIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14372 SMILE Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14372 InChI InChI=1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14372 InChIKey YIRXIYMPZUSPOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14373 SMILE Oc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14373 InChI InChI=1S/C12H5Cl5O/c13-8-3-5(18)1-2-6(8)7-4-9(14)11(16)12(17)10(7)15/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14373 InChIKey OYJXPELCPNFWNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14374 SMILE Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)c(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14374 InChI InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-8(14)4-9(15)11(16)12(10)17/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14374 InChIKey BFEKLMSBXGRXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14375 SMILE Oc1ccc(c(Cl)c1)-c1c(Cl)c(Cl)cc(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14375 InChI InChI=1S/C12H5Cl5O/c13-7-3-5(18)1-2-6(7)10-11(16)8(14)4-9(15)12(10)17/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14375 InChIKey OAQUWXNGKQXRIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14376 SMILE Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl C12H6Cl4O 0 Marvin 26.1 7 2026-09-22 +C14376 InChI InChI=1S/C12H6Cl4O/c13-6-3-10(15)12(11(16)4-6)8-2-1-7(17)5-9(8)14/h1-5,17H C12H6Cl4O 0 Marvin 26.1 7 2026-09-22 +C14376 InChIKey QNOGRXAVIRHWCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14377 SMILE Oc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14377 InChI InChI=1S/C12H5Cl5O/c13-7-3-5(1-2-9(7)18)6-4-8(14)11(16)12(17)10(6)15/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14377 InChIKey CGAILIYIKMFHPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14378 SMILE Oc1ccc(cc1Cl)-c1c(Cl)cc(Cl)c(Cl)c1Cl C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14378 InChI InChI=1S/C12H5Cl5O/c13-6-3-5(1-2-9(6)18)10-7(14)4-8(15)11(16)12(10)17/h1-4,18H C12H5Cl5O 0 Marvin 26.1 7 2026-09-22 +C14378 InChIKey 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26.1 7 2026-09-22 +C14382 InChI InChI=1S/C12H3Cl7O/c13-4-2-6(15)5(14)1-3(4)7-8(16)10(18)12(20)11(19)9(7)17/h1-2,20H/p-1 C12H2Cl7O -1 Marvin 26.1 7 2026-09-22 +C14382 InChIKey RPXRFGDJHIVRSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14383 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@H]2O C18H22O3 0 Marvin 26.1 7 2026-09-22 +C14383 InChI InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +C14383 InChIKey KJDGFQJCHFJTRH-YONAWACDSA-N Marvin 26.1 7 2026-09-22 +C14384 SMILE C1c2ccccc2-c2cc3ccccc3cc12 C17H12 0 Marvin 26.1 7 2026-09-22 +C14384 InChI InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2 C17H12 0 Marvin 26.1 7 2026-09-22 +C14384 InChIKey HAPOJKSPCGLOOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14385 SMILE CCc1ccccc1O C8H10O 0 Marvin 26.1 7 2026-09-22 +C14385 InChI 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InChI=1S/C20H32O2/c1-12-11-20(3)13(10-17(12)21)4-5-14-15-6-7-18(22)19(15,2)9-8-16(14)20/h12-16,18,22H,4-11H2,1-3H3/t12-,13+,14+,15+,16+,18+,19+,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +C14605 InChIKey IKXILDNPCZPPRV-RFMGOVQKSA-N Marvin 26.1 7 2026-09-22 +C14606 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O3 0 Marvin 26.1 7 2026-09-22 +C14606 InChI InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15-,17+,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +C14606 InChIKey PIXFHVWJOVNKQK-PTXZMSDUSA-N Marvin 26.1 7 2026-09-22 +C14607 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O3 0 Marvin 26.1 7 2026-09-22 +C14607 InChI InChI=1S/C29H46O3/c1-4-5-6-7-8-9-10-11-27(31)32-26-15-14-24-23-13-12-21-20-22(30)16-18-28(21,2)25(23)17-19-29(24,26)3/h20,23-26H,4-19H2,1-3H3/t23-,24-,25-,26-,28-,29-/m0/s1 C29H46O3 0 Marvin 26.1 7 2026-09-22 +C14607 InChIKey LBERVHLCXUMDOT-MPZZESAYSA-N Marvin 26.1 7 2026-09-22 +C14608 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-22 +C14608 InChI InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h13-19,23-24H,4-11H2,1-3H3/t13-,14+,15-,16+,17+,18+,19+,20-,21-/m1/s1 C21H34O3 0 Marvin 26.1 7 2026-09-22 +C14608 InChIKey HHUZGDMRRLQZIQ-PXWUZWBYSA-N Marvin 26.1 7 2026-09-22 +C14609 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-22 +C14609 InChI InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 C21H34O3 0 Marvin 26.1 7 2026-09-22 +C14609 InChIKey LKQDFQLSEHWIRK-UKBVDAKRSA-N Marvin 26.1 7 2026-09-22 +C14610 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +C14610 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +C14610 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +C14611 SMILE ClC(c1ccccc1)c1ccccc1Cl C13H10Cl2 0 Marvin 26.1 7 2026-09-22 +C14611 InChI InChI=1S/C13H10Cl2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-9,13H C13H10Cl2 0 Marvin 26.1 7 2026-09-22 +C14611 InChIKey YMXAYMSJCVGYEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14612 SMILE COC1=CC(C=CC1=O)=C(c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1 C22H20O6 0 Marvin 26.1 7 2026-09-22 +C14612 InChI InChI=1S/C22H20O6/c1-26-19-10-13(4-7-16(19)23)22(14-5-8-17(24)20(11-14)27-2)15-6-9-18(25)21(12-15)28-3/h4-12,23-24H,1-3H3 C22H20O6 0 Marvin 26.1 7 2026-09-22 +C14612 InChIKey PXKHQWSDWIEGLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14613 SMILE Oc1ccc2cc(CCC([O-])=O)ccc2c1 C13H11O3 -1 Marvin 26.1 7 2026-09-22 +C14613 InChI InChI=1S/C13H12O3/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h1,3-5,7-8,14H,2,6H2,(H,15,16)/p-1 C13H11O3 -1 Marvin 26.1 7 2026-09-22 +C14613 InChIKey NHGXZNWPADXVOA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14614 SMILE CCCCCSc1ncnc2[nH]cnc12 C10H14N4S 0 Marvin 26.1 7 2026-09-22 +C14614 InChI InChI=1S/C10H14N4S/c1-2-3-4-5-15-10-8-9(12-6-11-8)13-7-14-10/h6-7H,2-5H2,1H3,(H,11,12,13,14) C10H14N4S 0 Marvin 26.1 7 2026-09-22 +C14614 InChIKey UDXMVJZRHSMPEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14615 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-22 +C14615 InChI InChI=1S/C20H28O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-15,17,23H,4-9,11H2,1-3H3/t14-,15-,17+,18-,19-,20-/m0/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +C14615 InChIKey KYLCHXHHSBPYCB-GECNCUIPSA-N Marvin 26.1 7 2026-09-22 +C14616 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H33FO3 0 Marvin 26.1 7 2026-09-22 +C14616 InChI InChI=1S/C20H33FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1 C20H33FO3 0 Marvin 26.1 7 2026-09-22 +C14616 InChIKey XKASGEXHNLDQIB-ZPPBZJDISA-N Marvin 26.1 7 2026-09-22 +C14617 SMILE Nc1ccc(\N=N\c2ccccc2)c(N)c1 C12H12N4 0 Marvin 26.1 7 2026-09-22 +C14617 InChI InChI=1S/C12H12N4/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10/h1-8H,13-14H2/b16-15+ C12H12N4 0 Marvin 26.1 7 2026-09-22 +C14617 InChIKey IWRVPXDHSLTIOC-FOCLMDBBSA-N Marvin 26.1 7 2026-09-22 +C14618 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H27FO5 0 Marvin 26.1 7 2026-09-22 +C14618 InChI InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 C21H27FO5 0 Marvin 26.1 7 2026-09-22 +C14618 InChIKey MYYIMZRZXIQBGI-HVIRSNARSA-N Marvin 26.1 7 2026-09-22 +C14619 SMILE CC([O-])=[NH+]c1ccccc1Cl C8H8ClNO 0 Marvin 26.1 7 2026-09-22 +C14619 InChI InChI=1S/C8H8ClNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) C8H8ClNO 0 Marvin 26.1 7 2026-09-22 +C14619 InChIKey KNVQTRVKSOEHPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14620 SMILE CC([O-])=[NH+]c1ccc2OC(=O)c3ccccc3-c2c1 C15H11NO3 0 Marvin 26.1 7 2026-09-22 +C14620 InChI InChI=1S/C15H11NO3/c1-9(17)16-10-6-7-14-13(8-10)11-4-2-3-5-12(11)15(18)19-14/h2-8H,1H3,(H,16,17) C15H11NO3 0 Marvin 26.1 7 2026-09-22 +C14620 InChIKey RCYCXZHAYRTYPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14621 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@]12C C20H27FO3 0 Marvin 26.1 7 2026-09-22 +C14621 InChI InChI=1S/C20H27FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27FO3 0 Marvin 26.1 7 2026-09-22 +C14621 InChIKey YUMWOIMGKYOLOA-MWTXUKJESA-N Marvin 26.1 7 2026-09-22 +C14622 SMILE COc1ccc(\C=C\c2ccc(cc2)[N+]([O-])=O)cc1 C15H13NO3 0 Marvin 26.1 7 2026-09-22 +C14622 InChI InChI=1S/C15H13NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h2-11H,1H3/b3-2+ C15H13NO3 0 Marvin 26.1 7 2026-09-22 +C14622 InChIKey PDFBJCRLHMEJQP-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +C14623 SMILE CCSc1ncnc2[nH]cnc12 C7H8N4S 0 Marvin 26.1 7 2026-09-22 +C14623 InChI InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) C7H8N4S 0 Marvin 26.1 7 2026-09-22 +C14623 InChIKey XTJLAIOQORFEOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14624 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CC C25H40O4 0 Marvin 26.1 7 2026-09-22 +C14624 InChI InChI=1S/C25H40O4/c1-5-22(26)28-17-11-13-24(3)16(15-17)7-8-18-19-9-10-21(29-23(27)6-2)25(19,4)14-12-20(18)24/h16-21H,5-15H2,1-4H3/t16-,17+,18-,19-,20-,21-,24-,25-/m0/s1 C25H40O4 0 Marvin 26.1 7 2026-09-22 +C14624 InChIKey FWAYUWSHYLKUEY-LFWYWRBCSA-N Marvin 26.1 7 2026-09-22 +C14625 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C14625 InChI InChI=1S/C24H31FO6/c1-13-9-18-16-6-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(18,25)21(3)7-5-15(27)10-17(13)21/h5,7,10,13,16,18-19,28,30H,6,8-9,11-12H2,1-4H3/t13-,16-,18-,19-,21-,22-,23-,24-/m0/s1 C24H31FO6 0 Marvin 26.1 7 2026-09-22 +C14625 InChIKey KYVZRGYRHWSJFB-OOACPSMNSA-N Marvin 26.1 7 2026-09-22 +C14626 SMILE Cc1cc(ccc1\N=N\c1ccccc1C([O-])=O)N(CCCl)CCCl C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C14626 InChI InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/p-1/b22-21+ C18H18Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C14626 InChIKey JRQFCUCILBFUNR-QURGRASLSA-M Marvin 26.1 7 2026-09-22 +C14627 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@]1(O)CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +C14627 InChI InChI=1S/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15+,16-,17-,18+,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +C14627 InChIKey GLOZYJRFVSVZDB-XNIJUTNWSA-N Marvin 26.1 7 2026-09-22 +C14628 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CC[C@@H]2O C20H30O3 0 Marvin 26.1 7 2026-09-22 +C14628 InChI InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/b12-11-/t13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-22 +C14628 InChIKey DKCLFTBKKHWBQS-CVEXGSQQSA-N Marvin 26.1 7 2026-09-22 +C14629 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 C24H31FO5 0 Marvin 26.1 7 2026-09-22 +C14629 InChI InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 C24H31FO5 0 Marvin 26.1 7 2026-09-22 +C14629 InChIKey YRFXGQHBPBMFHW-SBTZIJSASA-N Marvin 26.1 7 2026-09-22 +C14630 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)CCC(=O)C=C12 C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C14630 InChI InChI=1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C14630 InChIKey RWGSFMGQJFCHTC-ORKYMPNQSA-N Marvin 26.1 7 2026-09-22 +C14631 SMILE C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C14631 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C14631 InChIKey CVCDJRPXEWJAAY-UVSUZTNJSA-N Marvin 26.1 7 2026-09-22 +C14632 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC(=O)[C@@H]2[C@@]2(C)CCC(=O)C=C12 C22H30O3 0 Marvin 26.1 7 2026-09-22 +C14632 InChI InChI=1S/C22H30O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,20H,5-9,11H2,1-4H3/t12-,15-,16+,17-,20+,21-,22+/m0/s1 C22H30O3 0 Marvin 26.1 7 2026-09-22 +C14632 InChIKey NUSUWEUUEXDJDY-CMYFSFSVSA-N Marvin 26.1 7 2026-09-22 +C14633 SMILE CC([O-])=[NH+]c1ccc-2c(Cc3cc(O)ccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-22 +C14633 InChI InChI=1S/C15H13NO2/c1-9(17)16-12-2-4-14-10(7-12)6-11-8-13(18)3-5-15(11)14/h2-5,7-8,18H,6H2,1H3,(H,16,17) C15H13NO2 0 Marvin 26.1 7 2026-09-22 +C14633 InChIKey RAYOKTUAMJNEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14634 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)OC(=O)CC)[C@@H]3CC=C2C1 C26H40O4 0 Marvin 26.1 7 2026-09-22 +C14634 InChI InChI=1S/C26H40O4/c1-6-22(27)29-18-10-13-24(3)17(16-18)8-9-19-20(24)11-14-25(4)21(19)12-15-26(25,5)30-23(28)7-2/h8,18-21H,6-7,9-16H2,1-5H3/t18-,19+,20-,21-,24-,25-,26-/m0/s1 C26H40O4 0 Marvin 26.1 7 2026-09-22 +C14634 InChIKey YUKFLTKJFMBYJM-QNSWYLPSSA-N Marvin 26.1 7 2026-09-22 +C14635 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]45C(C)=O)[C@@H]3CC=C2C1 C23H32O4 0 Marvin 26.1 7 2026-09-22 +C14635 InChI InChI=1S/C23H32O4/c1-13(24)23-20(27-23)12-19-17-6-5-15-11-16(26-14(2)25)7-9-21(15,3)18(17)8-10-22(19,23)4/h5,16-20H,6-12H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-22 +C14635 InChIKey YRLVTBXOGJMZNC-QHKUYLHMSA-N Marvin 26.1 7 2026-09-22 +C14636 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C23H29FO6 0 Marvin 26.1 7 2026-09-22 +C14636 InChI 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SMILE ClC(Cl)C(c1ccc(Cl)cc1)c1cccc(Cl)c1 C14H10Cl4 0 Marvin 26.1 7 2026-09-22 +C14714 InChI InChI=1S/C14H10Cl4/c15-11-6-4-9(5-7-11)13(14(17)18)10-2-1-3-12(16)8-10/h1-8,13-14H C14H10Cl4 0 Marvin 26.1 7 2026-09-22 +C14714 InChIKey SMFZKOLFXRQOIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14715 SMILE Cc1cc(O)cc(C)c1Cl C8H9ClO 0 Marvin 26.1 7 2026-09-22 +C14715 InChI InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3 C8H9ClO 0 Marvin 26.1 7 2026-09-22 +C14715 InChIKey OSDLLIBGSJNGJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14716 SMILE CCCCC(CC)COC(=O)c1ccc(O)cc1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C14716 InChI InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3 C15H22O3 0 Marvin 26.1 7 2026-09-22 +C14716 InChIKey VTIMKVIDORQQFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14717 SMILE CCCCC\C=C\C=C1/[C@@H](C\C=C/CCCC([O-])=O)C=CC1=O C20H27O3 -1 Marvin 26.1 7 2026-09-22 +C14717 InChI 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InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3 C18H16O4 0 Marvin 26.1 7 2026-09-22 +C14720 InChIKey OFVOGSOIXOYRRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14721 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +C14721 InChI InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-2/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +C14721 InChIKey VFGOUSMZKMNRLA-CVQHHNHTSA-L Marvin 26.1 7 2026-09-22 +C14722 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O C35H41NO11 -2 Marvin 26.1 7 2026-09-22 +C14722 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-22 +C14722 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-22 +C14723 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2=O C35H39NO11 -2 Marvin 26.1 7 2026-09-22 +C14723 InChI InChI=1S/C35H41NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,38,40-43H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-/m0/s1 C35H39NO11 -2 Marvin 26.1 7 2026-09-22 +C14723 InChIKey OPAMTDKYMHWYPP-HSEBVMCKSA-L Marvin 26.1 7 2026-09-22 +C14724 SMILE CC1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)C(C)(Oc4c(C)c(O)c3C2=O)O\C=C\C(O)C(C)C(O)C(C)C(O)C(C)C1O C34H40NO11 -1 Marvin 26.1 7 2026-09-22 +C14724 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10- C34H40NO11 -1 Marvin 26.1 7 2026-09-22 +C14724 InChIKey VCKBLTRSSYIXLX-ONLQGICSSA-M Marvin 26.1 7 2026-09-22 +C14725 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-22 +C14725 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34?/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-22 +C14725 InChIKey SZBBSPYCRZEOIN-JBVOWMGNSA-M Marvin 26.1 7 2026-09-22 +C14726 SMILE [O-]c1c(Cl)cc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H2Cl7O -1 Marvin 26.1 7 2026-09-22 +C14726 InChI InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)10(18)9(5)17)4-2-6(14)12(20)11(19)8(4)16/h1-2,20H/p-1 C12H2Cl7O -1 Marvin 26.1 7 2026-09-22 +C14726 InChIKey NMAGXCAAKZMNOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C14727 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)C(C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +C14727 InChI 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InChIKey UPBOCTGEVBXZNT-BFHYXJOUSA-L Marvin 26.1 7 2026-09-22 +C14797 SMILE CC([O-])=N[C@@H](CS[C@H]1[C@H](O)C=Cc2ccccc12)C([O-])=O C15H15NO4S -2 Marvin 26.1 7 2026-09-22 +C14797 InChI InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-14-11-5-3-2-4-10(11)6-7-13(14)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-2/t12-,13+,14+/m0/s1 C15H15NO4S -2 Marvin 26.1 7 2026-09-22 +C14797 InChIKey ZTYURBPPZDJPKW-BFHYXJOUSA-L Marvin 26.1 7 2026-09-22 +C14798 SMILE CC([O-])=N[C@@H](CS[C@H]1C=Cc2ccccc2[C@@H]1O)C([O-])=O C15H15NO4S -2 Marvin 26.1 7 2026-09-22 +C14798 InChI InChI=1S/C15H17NO4S/c1-9(17)16-12(15(19)20)8-21-13-7-6-10-4-2-3-5-11(10)14(13)18/h2-7,12-14,18H,8H2,1H3,(H,16,17)(H,19,20)/p-2/t12-,13-,14-/m0/s1 C15H15NO4S -2 Marvin 26.1 7 2026-09-22 +C14798 InChIKey UPBOCTGEVBXZNT-IHRRRGAJSA-L Marvin 26.1 7 2026-09-22 +C14799 SMILE O[C@@H]1C=Cc2ccccc2[C@H]1SCC(=O)C([O-])=O C13H11O4S -1 Marvin 26.1 7 2026-09-22 +C14799 InChI InChI=1S/C13H12O4S/c14-10-6-5-8-3-1-2-4-9(8)12(10)18-7-11(15)13(16)17/h1-6,10,12,14H,7H2,(H,16,17)/p-1/t10-,12-/m1/s1 C13H11O4S -1 Marvin 26.1 7 2026-09-22 +C14799 InChIKey QXVZFNDFYUXZBW-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-22 +C14800 SMILE [O-][N+](=O)c1cccc2C3OC3C=Cc12 C10H7NO3 0 Marvin 26.1 7 2026-09-22 +C14800 InChI InChI=1S/C10H7NO3/c12-11(13)8-3-1-2-7-6(8)4-5-9-10(7)14-9/h1-5,9-10H C10H7NO3 0 Marvin 26.1 7 2026-09-22 +C14800 InChIKey GSAMVXYBVGOJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14801 SMILE OC1C=Cc2c(cccc2[N+]([O-])=O)C1O C10H9NO4 0 Marvin 26.1 7 2026-09-22 +C14801 InChI InChI=1S/C10H9NO4/c12-9-5-4-6-7(10(9)13)2-1-3-8(6)11(14)15/h1-5,9-10,12-13H C10H9NO4 0 Marvin 26.1 7 2026-09-22 +C14801 InChIKey VNMNNCGXMBPWIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14802 SMILE [O-][N+](=O)c1cccc2C=CC3OC3c12 C10H7NO3 0 Marvin 26.1 7 2026-09-22 +C14802 InChI InChI=1S/C10H7NO3/c12-11(13)7-3-1-2-6-4-5-8-10(14-8)9(6)7/h1-5,8,10H C10H7NO3 0 Marvin 26.1 7 2026-09-22 +C14802 InChIKey JBECFHRNFSQXPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C14803 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2cccc(c12)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14803 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(26)23-12(19(29)22-8-16(27)28)9-34-18-14(25)6-4-10-2-1-3-13(17(10)18)24(32)33/h1-4,6,11-12,14,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14803 InChIKey RQCSOWVLCHNLLC-WXFCVCCESA-K Marvin 26.1 7 2026-09-22 +C14804 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2cccc(c2C1O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14804 InChI InChI=1S/C20H24N4O9S/c21-11(20(30)31)5-7-15(25)23-12(19(29)22-8-16(26)27)9-34-14-6-4-10-2-1-3-13(24(32)33)17(10)18(14)28/h1-4,6,11-12,14,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t11-,12-,14?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14804 InChIKey FCTXJUPCCZHZHU-WXFCVCCESA-K Marvin 26.1 7 2026-09-22 +C14805 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C=Cc2c(cccc2[N+]([O-])=O)C1O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14805 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(25)23-13(19(29)22-8-17(26)27)9-34-15-6-4-10-11(18(15)28)2-1-3-14(10)24(32)33/h1-4,6,12-13,15,18,28H,5,7-9,21H2,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14805 InChIKey SFJZEQDXMXSLGC-RJXQQRCHSA-K Marvin 26.1 7 2026-09-22 +C14806 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC1C(O)C=Cc2c1cccc2[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14806 InChI InChI=1S/C20H24N4O9S/c21-12(20(30)31)5-7-16(26)23-13(19(29)22-8-17(27)28)9-34-18-11-2-1-3-14(24(32)33)10(11)4-6-15(18)25/h1-4,6,12-13,15,18,25H,5,7-9,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-3/t12-,13-,15?,18?/m0/s1 C20H21N4O9S -3 Marvin 26.1 7 2026-09-22 +C14806 InChIKey ASZHPHJDCUIIBF-RJXQQRCHSA-K Marvin 26.1 7 2026-09-22 +C14807 SMILE CCCCC\C=C/CC(=O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C14807 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C14807 InChIKey GURBRQGDZZKITB-VXBMJZGYSA-M Marvin 26.1 7 2026-09-22 +C14808 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1\C=C\C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14808 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14808 InChIKey SGTUOBURCVMACZ-SEVPPISGSA-M Marvin 26.1 7 2026-09-22 +C14809 SMILE CCCCC\C=C/C[C@H](O)[C@H](O)\C=C\C(O)C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14809 InChI InChI=1S/C20H34O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h6-7,9-10,15-19,21-23H,2-5,8,11-14H2,1H3,(H,24,25)/p-1/b9-7-,10-6-,16-15+/t17?,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14809 InChIKey WPLPEZUSILBTGP-CIQDQOFUSA-M Marvin 26.1 7 2026-09-22 +C14810 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1C(O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14810 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17?,18-,20+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14810 InChIKey DWNBPRRXEVJMPO-YZTVQBIISA-M Marvin 26.1 7 2026-09-22 +C14811 SMILE CCCCC\C=C/C[C@@H](O)[C@H](O)C(O)\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14811 InChI InChI=1S/C20H34O5/c1-2-3-4-5-8-11-14-17(21)20(25)18(22)15-12-9-6-7-10-13-16-19(23)24/h6-8,11-12,15,17-18,20-22,25H,2-5,9-10,13-14,16H2,1H3,(H,23,24)/p-1/b7-6-,11-8-,15-12-/t17-,18?,20+/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14811 InChIKey GOHNIXDAQODZKP-OZPSOFALSA-M Marvin 26.1 7 2026-09-22 +C14812 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14812 InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14812 InChIKey ZIOZYRSDNLNNNJ-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-22 +C14813 SMILE CCCCCC1OC1\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14813 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18-19(24-18)16-15-17(21)12-10-7-5-4-6-8-11-14-20(22)23/h4,6-7,10,15-19,21H,2-3,5,8-9,11-14H2,1H3,(H,22,23)/p-1/b6-4-,10-7-,16-15+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +C14813 InChIKey WLMZMBKVRPUYIG-LTCHCNGXSA-M Marvin 26.1 7 2026-09-22 +C14814 SMILE CCCCCC(O)C(O)\C=C\C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14814 InChI InChI=1S/C20H34O5/c1-2-3-9-13-18(22)19(23)16-15-17(21)12-10-7-5-4-6-8-11-14-20(24)25/h4,6-7,10,15-19,21-23H,2-3,5,8-9,11-14H2,1H3,(H,24,25)/p-1/b6-4-,10-7-,16-15+ C20H33O5 -1 Marvin 26.1 7 2026-09-22 +C14814 InChIKey YCFPVUKKIWMCJK-LTCHCNGXSA-M Marvin 26.1 7 2026-09-22 +C14815 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C14815 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C14815 InChIKey YNHSGCYEQVDEOY-UZDWIPAXSA-M Marvin 26.1 7 2026-09-22 +C14816 SMILE CC[C@@H]([C@H](C)OC(=O)CCCOP([O-])([O-])=O)N1N=CN(C1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3cncn3)(C2)c2ccc(F)cc2F)cc1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-22 +C14816 InChI InChI=1S/C41H49F2N8O9P/c1-3-38(29(2)60-39(52)5-4-20-59-61(54,55)56)51-40(53)50(28-46-51)34-9-7-32(8-10-34)47-16-18-48(19-17-47)33-11-13-35(14-12-33)57-23-30-22-41(58-24-30,25-49-27-44-26-45-49)36-15-6-31(42)21-37(36)43/h6-15,21,26-30,38H,3-5,16-20,22-25H2,1-2H3,(H2,54,55,56)/p-2/t29-,30+,38-,41-/m0/s1 C41H47F2N8O9P -2 Marvin 26.1 7 2026-09-22 +C14816 InChIKey NLHJBJQMMYCBTA-IGIZVOCXSA-L Marvin 26.1 7 2026-09-22 +C14817 SMILE C[C@@H](c1nc(cs1)-c1ccc(cc1)C#N)C(Cn1cncn1)(OCOP([O-])([O-])=O)c1ccc(F)cc1F C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-22 +C14817 InChI InChI=1S/C23H20F2N5O5PS/c1-15(22-29-21(10-37-22)17-4-2-16(9-26)3-5-17)23(11-30-13-27-12-28-30,34-14-35-36(31,32)33)19-7-6-18(24)8-20(19)25/h2-8,10,12-13,15H,11,14H2,1H3,(H2,31,32,33)/p-2/t15-,23+/m0/s1 C23H18F2N5O5PS -2 Marvin 26.1 7 2026-09-22 +C14817 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CC([O-])=N[C@@H](CSCCO)C([O-])=O C7H11NO4S -2 Marvin 26.1 7 2026-09-22 +C14876 InChI InChI=1S/C7H13NO4S/c1-5(10)8-6(7(11)12)4-13-3-2-9/h6,9H,2-4H2,1H3,(H,8,10)(H,11,12)/p-2/t6-/m0/s1 C7H11NO4S -2 Marvin 26.1 7 2026-09-22 +C14876 InChIKey NAYOYSKSFGMFOB-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C14877 SMILE CC([O-])=N[C@@H](CSCCn1cnc2[N-]C(=[NH2+])N=C(O)c12)C([O-])=O C12H14N6O4S -2 Marvin 26.1 7 2026-09-22 +C14877 InChI InChI=1S/C12H16N6O4S/c1-6(19)15-7(11(21)22)4-23-3-2-18-5-14-9-8(18)10(20)17-12(13)16-9/h5,7H,2-4H2,1H3,(H5,13,15,16,17,19,20,21,22)/p-2/t7-/m0/s1 C12H14N6O4S -2 Marvin 26.1 7 2026-09-22 +C14877 InChIKey KVQJPTFVYFAUBV-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +C14878 SMILE C[C@H]1C[C@H]2[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@H]12 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C14878 InChI InChI=1S/C21H36O2/c1-13-11-15-16(19(2)8-5-14(22)12-18(13)19)6-9-20(3)17(15)7-10-21(20,4)23/h13-18,22-23H,5-12H2,1-4H3/t13-,14-,15+,16-,17-,18+,19+,20-,21-/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C14878 InChIKey JGPUZUZZOULXJW-VLWKOFFBSA-N Marvin 26.1 7 2026-09-22 +C14879 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(CC[C@]4(C)[C@H]3CC[C@]12C)=C1C=CC=C1 C25H36O 0 Marvin 26.1 7 2026-09-22 +C14879 InChI InChI=1S/C25H36O/c1-23-13-10-18(17-6-4-5-7-17)16-19(23)8-9-20-21(23)11-14-24(2)22(20)12-15-25(24,3)26/h4-7,19-22,26H,8-16H2,1-3H3/t19-,20+,21-,22-,23-,24-,25-/m0/s1 C25H36O 0 Marvin 26.1 7 2026-09-22 +C14879 InChIKey SIECXYXJFIDLDH-JNFBOQJPSA-N Marvin 26.1 7 2026-09-22 +C14880 SMILE CC(=O)[C@@]12OC(C)(O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)c1ccco1 C27H34O5 0 Marvin 26.1 7 2026-09-22 +C14880 InChI InChI=1S/C27H34O5/c1-16(28)27-23(31-26(4,32-27)22-6-5-13-30-22)15-21-19-8-7-17-14-18(29)9-11-24(17,2)20(19)10-12-25(21,27)3/h5-6,13-14,19-21,23H,7-12,15H2,1-4H3/t19-,20+,21+,23-,24+,25+,26?,27-/m1/s1 C27H34O5 0 Marvin 26.1 7 2026-09-22 +C14880 InChIKey PDWGBWJIJZYLQQ-IIJNRFJRSA-N Marvin 26.1 7 2026-09-22 +C14881 SMILE 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InChI=1S/C21H36O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h14-18,22-23H,4-13H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C15198 InChIKey LLYZBWQKINZAKR-UAMJIQGISA-N Marvin 26.1 7 2026-09-22 +C15199 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@](O)(CC[C@]34C)C#C)[C@@H]1CC[C@@H]2O C21H32O2 0 Marvin 26.1 7 2026-09-22 +C15199 InChI InChI=1S/C21H32O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-18,22-23H,5-13H2,2-3H3/t14-,15-,16-,17-,18-,19-,20-,21-/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +C15199 InChIKey FOCZFVYLRBKYGM-QKSWPAOXSA-N Marvin 26.1 7 2026-09-22 +C15200 SMILE C[C@]12C[C@@H]3O[C@]33[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +C15200 InChI InChI=1S/C19H24O3/c1-17-10-16-19(22-16)14(13(17)5-6-15(17)21)4-3-11-9-12(20)7-8-18(11,19)2/h9,13-14,16H,3-8,10H2,1-2H3/t13-,14-,16-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C15200 InChIKey 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SMILE Oc1cccc(c1)C1CC(=O)c2ccccc2O1 C15H12O3 0 Marvin 26.1 7 2026-09-22 +C15204 InChI InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 C15H12O3 0 Marvin 26.1 7 2026-09-22 +C15204 InChIKey JVSPTYZZNUXJHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15205 SMILE CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C C16H22O4 0 Marvin 26.1 7 2026-09-22 +C15205 InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-22 +C15205 InChIKey MGWAVDBGNNKXQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15206 SMILE CCC(CC)(c1ccc(O)cc1)c1ccc(O)cc1 C17H20O2 0 Marvin 26.1 7 2026-09-22 +C15206 InChI InChI=1S/C17H20O2/c1-3-17(4-2,13-5-9-15(18)10-6-13)14-7-11-16(19)12-8-14/h5-12,18-19H,3-4H2,1-2H3 C17H20O2 0 Marvin 26.1 7 2026-09-22 +C15206 InChIKey RKSBPFMNOJWYSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15207 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C24H30O11S -2 Marvin 26.1 7 2026-09-22 +C15207 InChI InChI=1S/C24H32O11S/c1-24-9-8-14-13-5-3-12(33-23-20(27)18(25)19(26)21(34-23)22(28)29)10-11(13)2-4-15(14)16(24)6-7-17(24)35-36(30,31)32/h3,5,10,14-21,23,25-27H,2,4,6-9H2,1H3,(H,28,29)(H,30,31,32)/p-2/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 C24H30O11S -2 Marvin 26.1 7 2026-09-22 +C15207 InChIKey XZXBPAODZJETKT-QXYWQCSFSA-L Marvin 26.1 7 2026-09-22 +C15208 SMILE CC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(C)O)cc1 C21H28O4 0 Marvin 26.1 7 2026-09-22 +C15208 InChI InChI=1S/C21H28O4/c1-15(22)13-24-19-9-5-17(6-10-19)21(3,4)18-7-11-20(12-8-18)25-14-16(2)23/h5-12,15-16,22-23H,13-14H2,1-4H3 C21H28O4 0 Marvin 26.1 7 2026-09-22 +C15208 InChIKey MIUUNYUUEFHIHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15209 SMILE CC(C)(c1ccc(OCCOC(=O)C=C)cc1)c1ccc(OCCOC(=O)C=C)cc1 C25H28O6 0 Marvin 26.1 7 2026-09-22 +C15209 InChI InChI=1S/C25H28O6/c1-5-23(26)30-17-15-28-21-11-7-19(8-12-21)25(3,4)20-9-13-22(14-10-20)29-16-18-31-24(27)6-2/h5-14H,1-2,15-18H2,3-4H3 C25H28O6 0 Marvin 26.1 7 2026-09-22 +C15209 InChIKey XWUNIDGEMNBBAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15210 SMILE CCC(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-22 +C15210 InChI InChI=1S/C15H16O2/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,15-17H,2H2,1H3 C15H16O2 0 Marvin 26.1 7 2026-09-22 +C15210 InChIKey YKPAABNCNAGAAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15211 SMILE CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15211 InChI InChI=1S/C19H24O2/c1-3-13-19(14-4-2,15-5-9-17(20)10-6-15)16-7-11-18(21)12-8-16/h5-12,20-21H,3-4,13-14H2,1-2H3 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15211 InChIKey MLDIQALUMKMHCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15212 SMILE Oc1cc(Cl)c(cc1Cl)-c1ccccc1Cl C12H7Cl3O 0 Marvin 26.1 7 2026-09-22 +C15212 InChI InChI=1S/C12H7Cl3O/c13-9-4-2-1-3-7(9)8-5-11(15)12(16)6-10(8)14/h1-6,16H C12H7Cl3O 0 Marvin 26.1 7 2026-09-22 +C15212 InChIKey BGKASHGJDDQEFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15213 SMILE [O-]c1c(Cl)c(Cl)cc(c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H2Cl7O -1 Marvin 26.1 7 2026-09-22 +C15213 InChI InChI=1S/C12H3Cl7O/c13-5-1-3(7(15)11(19)9(5)17)4-2-6(14)10(18)12(20)8(4)16/h1-2,20H/p-1 C12H2Cl7O -1 Marvin 26.1 7 2026-09-22 +C15213 InChIKey JCUBQOKFGUXHFL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15214 SMILE Cl[C@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C15214 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4-,5+,6+/m0/s1 C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +C15214 InChIKey JLYXXMFPNIAWKQ-LKPKBOIGSA-N Marvin 26.1 7 2026-09-22 +C15215 SMILE C[C@@]12CC(=O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2 C18H22O2 0 Marvin 26.1 7 2026-09-22 +C15215 InChI InChI=1S/C18H22O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,15-17,19H,2,4,6-7,9-10H2,1H3/t15-,16-,17+,18-/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-22 +C15215 InChIKey VUQQUDLAAJRNMK-ZJPYXAASSA-N Marvin 26.1 7 2026-09-22 +C15216 SMILE COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](O)C[C@H]4[C@@H]3CCc2c1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C15216 InChI InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +C15216 InChIKey UHQGCIIQUZBJAE-QKDSSNGWSA-N Marvin 26.1 7 2026-09-22 +C15217 SMILE CCC(C(CC)c1ccc(O)cc1)c1ccc(C)cc1 C19H24O 0 Marvin 26.1 7 2026-09-22 +C15217 InChI InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3 C19H24O 0 Marvin 26.1 7 2026-09-22 +C15217 InChIKey AUWUNEDFGHJFBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15218 SMILE Oc1ccc(C(=O)C(=O)c2ccc([O-])cc2O)c(O)c1 C14H9O6 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InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3 C26H42O4 0 Marvin 26.1 7 2026-09-22 +C15221 InChIKey HBGGXOJOCNVPFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15222 SMILE OC1=C(Oc2ccc(O)cc2C1=O)c1ccc(O)cc1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +C15222 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H C15H10O5 0 Marvin 26.1 7 2026-09-22 +C15222 InChIKey QUPHEKFURGDWME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15224 SMILE [Cl-].[SnH3+].[CH2]CCC.[CH2]CCC.[CH2]CCC C12H30ClSn 0 Marvin 26.1 7 2026-09-22 +C15224 InChI InChI=1S/3C4H9.ClH.Sn.3H/c3*1-3-4-2;;;;;/h3*1,3-4H2,2H3;1H;;;;/q;;;;+1;;;/p-1 C12H30ClSn 0 Marvin 26.1 7 2026-09-22 +C15224 InChIKey BAFNXUSQQCMQON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15226 SMILE [Cl-].[Tl+] ClTl 0 Marvin 26.1 7 2026-09-22 +C15226 InChI InChI=1S/ClH.Tl/h1H;/q;+1/p-1 ClTl 0 Marvin 26.1 7 2026-09-22 +C15226 InChIKey GBECUEIQVRDUKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15227 SMILE O.O.O.O.O.O.O.[K+].[K+].[Cr].[Cr] H14Cr2K2O7 2 Marvin 26.1 7 2026-09-22 +C15227 InChI InChI=1S/2Cr.2K.7H2O/h;;;;7*1H2/q;;2*+1;;;;;;; H14Cr2K2O7 2 Marvin 26.1 7 2026-09-22 +C15227 InChIKey WTRUCOOFZFRCMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15228 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C C20H26O3 0 Marvin 26.1 7 2026-09-22 +C15228 InChI InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-22 +C15228 InChIKey QAHOQNJVHDHYRN-SLHNCBLASA-N Marvin 26.1 7 2026-09-22 +C15229 SMILE [Zn++].CN(C)C([S-])=S.CN(C)C([S-])=S C6H12N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C15229 InChI InChI=1S/2C3H7NS2.Zn/c2*1-4(2)3(5)6;/h2*1-2H3,(H,5,6);/q;;+2/p-2 C6H12N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C15229 InChIKey DUBNHZYBDBBJHD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15230 SMILE CC(C)OP(=O)(OC(C)C)SCc1ccccc1 C13H21O3PS 0 Marvin 26.1 7 2026-09-22 +C15230 InChI InChI=1S/C13H21O3PS/c1-11(2)15-17(14,16-12(3)4)18-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3 C13H21O3PS 0 Marvin 26.1 7 2026-09-22 +C15230 InChIKey FCOAHACKGGIURQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15232 SMILE [Zn++].SC([S-])=NCCN=C(S)[S-] C4H6N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C15232 InChI InChI=1S/C4H8N2S4.Zn/c7-3(8)5-1-2-6-4(9)10;/h1-2H2,(H2,5,7,8)(H2,6,9,10);/q;+2/p-2 C4H6N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C15232 InChIKey AMHNZOICSMBGDH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15233 SMILE [Cl-].[Cl-].[Cd++] CdCl2 0 Marvin 26.1 7 2026-09-22 +C15233 InChI InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 CdCl2 0 Marvin 26.1 7 2026-09-22 +C15233 InChIKey YKYOUMDCQGMQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15234 SMILE [Pb++].[O-][N+]([O-])=O.[O-][N+]([O-])=O N2O6Pb 0 Marvin 26.1 7 2026-09-22 +C15234 InChI InChI=1S/2NO3.Pb/c2*2-1(3)4;/q2*-1;+2 N2O6Pb 0 Marvin 26.1 7 2026-09-22 +C15234 InChIKey RLJMLMKIBZAXJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15235 SMILE [Cl-].[Cl-].[Cl-].[Sb+3] Cl3Sb 0 Marvin 26.1 7 2026-09-22 +C15235 InChI InChI=1S/3ClH.Sb/h3*1H;/q;;;+3/p-3 Cl3Sb 0 Marvin 26.1 7 2026-09-22 +C15235 InChIKey FAPDDOBMIUGHIN-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C15236 SMILE Oc1ccc2oc3c(Cl)c(Cl)c(Cl)cc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C15236 InChI InChI=1S/C12H5Cl3O2/c13-8-4-7-6-3-5(16)1-2-9(6)17-12(7)11(15)10(8)14/h1-4,16H C12H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C15236 InChIKey WRNMERBQJJGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15237 SMILE Oc1ccc2oc3ccc(Cl)cc3c2c1 C12H7ClO2 0 Marvin 26.1 7 2026-09-22 +C15237 InChI InChI=1S/C12H7ClO2/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,14H C12H7ClO2 0 Marvin 26.1 7 2026-09-22 +C15237 InChIKey AQUURYCVTGVYBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15238 SMILE Oc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1 C12H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C15238 InChI InChI=1S/C12H5Cl3O2/c13-8-2-1-6-7-3-5(16)4-9(14)11(7)17-12(6)10(8)15/h1-4,16H C12H5Cl3O2 0 Marvin 26.1 7 2026-09-22 +C15238 InChIKey YLPGDDLRALHEGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15239 SMILE Oc1ccc2oc3c(Cl)c(Cl)ccc3c2c1 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15239 InChI InChI=1S/C12H6Cl2O2/c13-9-3-2-7-8-5-6(15)1-4-10(8)16-12(7)11(9)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15239 InChIKey QEQWUOYIDHZUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15240 SMILE Oc1cccc2c3ccc(Cl)c(Cl)c3oc12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15240 InChI InChI=1S/C12H6Cl2O2/c13-8-5-4-7-6-2-1-3-9(15)11(6)16-12(7)10(8)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15240 InChIKey DJNLKKVISQXLCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15241 SMILE Oc1ccc2oc3cc(Cl)ccc3c2c1 C12H7ClO2 0 Marvin 26.1 7 2026-09-22 +C15241 InChI InChI=1S/C12H7ClO2/c13-7-1-3-9-10-6-8(14)2-4-11(10)15-12(9)5-7/h1-6,14H C12H7ClO2 0 Marvin 26.1 7 2026-09-22 +C15241 InChIKey ZLLZJWZFKKBNDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15242 SMILE Oc1ccc2oc3cc(O)c(Cl)cc3c2c1 C12H7ClO3 0 Marvin 26.1 7 2026-09-22 +C15242 InChI InChI=1S/C12H7ClO3/c13-9-4-8-7-3-6(14)1-2-11(7)16-12(8)5-10(9)15/h1-5,14-15H C12H7ClO3 0 Marvin 26.1 7 2026-09-22 +C15242 InChIKey IRPYRTZTPXYMQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15243 SMILE Oc1cc2oc3ccc(Cl)cc3c2cc1Cl C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15243 InChI InChI=1S/C12H6Cl2O2/c13-6-1-2-11-7(3-6)8-4-9(14)10(15)5-12(8)16-11/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15243 InChIKey JJGRAQAFEHZQKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15244 SMILE [O-]c1c(Cl)cc2c(oc3cc(Cl)c(Cl)c(Cl)c23)c1Cl C12H2Cl5O2 -1 Marvin 26.1 7 2026-09-22 +C15244 InChI InChI=1S/C12H3Cl5O2/c13-4-2-6-7(9(16)8(4)15)3-1-5(14)11(18)10(17)12(3)19-6/h1-2,18H/p-1 C12H2Cl5O2 -1 Marvin 26.1 7 2026-09-22 +C15244 InChIKey DLGPRCXDKCFDCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15245 SMILE Oc1ccc2c(c1)oc1c(Cl)c(Cl)ccc21 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15245 InChI InChI=1S/C12H6Cl2O2/c13-9-4-3-8-7-2-1-6(15)5-10(7)16-12(8)11(9)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15245 InChIKey KDDOMWMUWCVKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15246 SMILE Oc1cccc2oc3c(Cl)c(Cl)ccc3c12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15246 InChI InChI=1S/C12H6Cl2O2/c13-7-5-4-6-10-8(15)2-1-3-9(10)16-12(6)11(7)14/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15246 InChIKey AXMITDHZDYKPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15247 SMILE Oc1ccc(Cl)c2oc3ccc(Cl)cc3c12 C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15247 InChI InChI=1S/C12H6Cl2O2/c13-6-1-4-10-7(5-6)11-9(15)3-2-8(14)12(11)16-10/h1-5,15H C12H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C15247 InChIKey OWUKZTGSLORTKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15248 SMILE [O-]c1c(Cl)cc(cc1Cl)-c1cc(Cl)ccc1Cl C12H5Cl4O -1 Marvin 26.1 7 2026-09-22 +C15248 InChI InChI=1S/C12H6Cl4O/c13-7-1-2-9(14)8(5-7)6-3-10(15)12(17)11(16)4-6/h1-5,17H/p-1 C12H5Cl4O -1 Marvin 26.1 7 2026-09-22 +C15248 InChIKey XKKCINSXSUTMIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15249 SMILE CC1(CC1(C)C([O-])=[NH+]c1cc(Cl)cc(Cl)c1)C([O-])=O C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +C15249 InChI InChI=1S/C13H13Cl2NO3/c1-12(6-13(12,2)11(18)19)10(17)16-9-4-7(14)3-8(15)5-9/h3-5H,6H2,1-2H3,(H,16,17)(H,18,19)/p-1 C13H12Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +C15249 InChIKey KIHJEJVWUXTXPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15250 SMILE CN(O)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C15250 InChI InChI=1S/C8H8Cl2N2O2/c1-12(14)8(13)11-5-2-3-6(9)7(10)4-5/h2-4,14H,1H3,(H,11,13) C8H8Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C15250 InChIKey VRPNGDJYUJPTQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15251 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O)=NCC[C@]4(C)[C@H]3CC[C@]12C C27H45NO 0 Marvin 26.1 7 2026-09-22 +C15251 InChI InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)22-11-12-23-21-10-9-20-17-25(29)28-16-15-26(20,4)24(21)13-14-27(22,23)5/h17-19,21-24H,6-16H2,1-5H3,(H,28,29)/t19-,21+,22-,23+,24+,26+,27-/m1/s1 C27H45NO 0 Marvin 26.1 7 2026-09-22 +C15251 InChIKey FKEMOURCBNXSDQ-HZPUXBNGSA-N Marvin 26.1 7 2026-09-22 +C15252 SMILE C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H32O2 0 Marvin 26.1 7 2026-09-22 +C15252 InChI InChI=1S/C20H32O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h12-16,18,22H,4-11H2,1-3H3/t12-,13-,14-,15-,16-,18-,19-,20-/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +C15252 InChIKey XHGXHTGXZKYMDE-VDBAHQDGSA-N Marvin 26.1 7 2026-09-22 +C15253 SMILE CCC(=O)O[C@H]1[C@@H](F)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C15253 InChI InChI=1S/C22H31FO3/c1-4-19(25)26-20-18(23)12-17-15-6-5-13-11-14(24)7-9-21(13,2)16(15)8-10-22(17,20)3/h11,15-18,20H,4-10,12H2,1-3H3/t15-,16+,17+,18+,20+,21+,22+/m1/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C15253 InChIKey AFBZBYQKIMBONK-RNXAVOFCSA-N Marvin 26.1 7 2026-09-22 +C15254 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C21H28O3 0 Marvin 26.1 7 2026-09-22 +C15254 InChI InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19-,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-22 +C15254 InChIKey GVKVGOGUDSJCLX-YQPXSLGVSA-N Marvin 26.1 7 2026-09-22 +C15255 SMILE Cc1cc(O)cc2C=C[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3c12 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15255 InChI InChI=1S/C19H24O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-17,20-21H,5-8H2,1-2H3/t14-,15+,16+,17+,19+/m1/s1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15255 InChIKey WCHXTGUTQVBYIP-QSUVVDIXSA-N Marvin 26.1 7 2026-09-22 +C15256 SMILE CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C23H31FO6 0 Marvin 26.1 7 2026-09-22 +C15256 InChI InChI=1S/C23H31FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h8,14-15,17-18,20,27,29H,4-7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1 C23H31FO6 0 Marvin 26.1 7 2026-09-22 +C15256 InChIKey IXQXTLBVUAXXNT-APRQOCPKSA-N Marvin 26.1 7 2026-09-22 +C15257 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-22 +C15257 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +C15257 InChIKey BAZGVDKAIHZPOH-ZBRFXRBCSA-N Marvin 26.1 7 2026-09-22 +C15258 SMILE C[C@@H]1C[C@@H]2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCC2=CC1=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +C15258 InChI InChI=1S/C19H28O2/c1-11-9-15-12(10-17(11)20)3-4-14-13(15)7-8-19(2)16(14)5-6-18(19)21/h10-11,13-16,18,21H,3-9H2,1-2H3/t11-,13+,14-,15+,16+,18+,19+/m1/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +C15258 InChIKey KJERLNHLVKUCEM-VMBOHXENSA-N Marvin 26.1 7 2026-09-22 +C15259 SMILE C[C@@H]1C[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(C)O)[C@@H]3CCC2=CC1=O C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15259 InChI InChI=1S/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15259 InChIKey JQIGNJUHWXILBM-OHLKBTDQSA-N Marvin 26.1 7 2026-09-22 +C15260 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C=C[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-22 +C15260 InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,11,14,16-19H,4-8,10,12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C15260 InChIKey ZQTJQOPWOKKYDC-XWOJZHJZSA-N Marvin 26.1 7 2026-09-22 +C15261 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2 C18H24O2 0 Marvin 26.1 7 2026-09-22 +C15261 InChI InChI=1S/C18H24O2/c1-18-7-6-15-14-5-3-12(19)8-11(14)2-4-16(15)17(18)9-13(20)10-18/h3,5,8,13,15-17,19-20H,2,4,6-7,9-10H2,1H3/t13-,15+,16+,17-,18+/m0/s1 C18H24O2 0 Marvin 26.1 7 2026-09-22 +C15261 InChIKey DVMAUGGKVWJBDV-IREHDKGXSA-N Marvin 26.1 7 2026-09-22 +C15262 SMILE COc1ccc2[C@H]3CC[C@]4(C)C[C@@H](C)C[C@H]4[C@@H]3CCc2c1 C20H28O 0 Marvin 26.1 7 2026-09-22 +C15262 InChI InChI=1S/C20H28O/c1-13-10-19-18-6-4-14-11-15(21-3)5-7-16(14)17(18)8-9-20(19,2)12-13/h5,7,11,13,17-19H,4,6,8-10,12H2,1-3H3/t13-,17+,18+,19-,20+/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-22 +C15262 InChIKey SJXGJPUURFDYMO-WWYBLAPGSA-N Marvin 26.1 7 2026-09-22 +C15263 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C C20H28O2 0 Marvin 26.1 7 2026-09-22 +C15263 InChI InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +C15263 InChIKey CQNNLXQECGKHEH-APNJTCTJSA-N Marvin 26.1 7 2026-09-22 +C15264 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +C15264 InChI InChI=1S/C21H34O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h15-19H,4-13H2,1-3H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C15264 InChIKey QRRJQHVSHGOFLL-MQWPULPWSA-N Marvin 26.1 7 2026-09-22 +C15265 SMILE C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O C22H32O2 0 Marvin 26.1 7 2026-09-22 +C15265 InChI InChI=1S/C22H32O2/c1-13-11-19-17-6-5-15-12-16(24)7-9-21(15,3)18(17)8-10-22(19,4)20(13)14(2)23/h12-13,17-20H,5-11H2,1-4H3/t13-,17+,18-,19-,20+,21-,22-/m0/s1 C22H32O2 0 Marvin 26.1 7 2026-09-22 +C15265 InChIKey JYYRDDFNMDZIIP-HQJDTPGISA-N Marvin 26.1 7 2026-09-22 +C15266 SMILE CCC(=O)O[C@H]1CCC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C23H34O3 0 Marvin 26.1 7 2026-09-22 +C15266 InChI InChI=1S/C23H34O3/c1-4-21(25)26-20-7-5-6-18-17-9-8-15-14-16(24)10-12-22(15,2)19(17)11-13-23(18,20)3/h14,17-20H,4-13H2,1-3H3/t17-,18-,19-,20-,22-,23-/m0/s1 C23H34O3 0 Marvin 26.1 7 2026-09-22 +C15266 InChIKey VBXGBFDLNSIXQO-WAUHAFJUSA-N Marvin 26.1 7 2026-09-22 +C15267 SMILE COC(=O)\C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C22H28O4 0 Marvin 26.1 7 2026-09-22 +C15267 InChI InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1 C22H28O4 0 Marvin 26.1 7 2026-09-22 +C15267 InChIKey MVLYYRYIEZOWIZ-FLMHVLNXSA-N Marvin 26.1 7 2026-09-22 +C15268 SMILE [O-][N+](=O)c1ccc(cc1)[C@@H]1O[C@H]1c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C15268 InChI InChI=1S/C14H11NO3/c16-15(17)12-8-6-11(7-9-12)14-13(18-14)10-4-2-1-3-5-10/h1-9,13-14H/t13-,14-/m0/s1 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +C15268 InChIKey YUZKNYLREGXARL-KBPBESRZSA-N Marvin 26.1 7 2026-09-22 +C15269 SMILE C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(C)=O)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O C24H33FO6 0 Marvin 26.1 7 2026-09-22 +C15269 InChI InChI=1S/C24H33FO6/c1-13-10-21(3)15(9-18(13)27)5-6-17-16-7-8-23(30,20(29)12-31-14(2)26)22(16,4)11-19(28)24(17,21)25/h9,13,16-17,19,28,30H,5-8,10-12H2,1-4H3/t13-,16+,17+,19+,21+,22+,23+,24+/m1/s1 C24H33FO6 0 Marvin 26.1 7 2026-09-22 +C15269 InChIKey OGDQCSZNJSAJKD-IJUIUGIXSA-N Marvin 26.1 7 2026-09-22 +C15270 SMILE [Cl-].CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(Cl)cc1 C11H16Cl2N5 1 Marvin 26.1 7 2026-09-22 +C15270 InChI InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H/p+1 C11H16Cl2N5 1 Marvin 26.1 7 2026-09-22 +C15270 InChIKey MOUAPRKJJUXEIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C15271 SMILE C[C@@H]1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@]23F)=CC1=O C22H29FO3 0 Marvin 26.1 7 2026-09-22 +C15271 InChI 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InChI=1S/C25H36O4/c1-14-11-17-18(23(5)9-7-16(27)12-19(14)23)8-10-24(6)20(17)13-21-25(24,15(2)26)29-22(3,4)28-21/h12,14,17-18,20-21H,7-11,13H2,1-6H3/t14-,17+,18-,20-,21+,23+,24-,25+/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-22 +C15280 InChIKey YWMWIAVBBQGFEY-MTJPYDJLSA-N Marvin 26.1 7 2026-09-22 +C15281 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[N+]([O-])=O C19H31NO2 0 Marvin 26.1 7 2026-09-22 +C15281 InChI InChI=1S/C19H31NO2/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20(21)22)19(15,2)12-10-16(14)18/h13-17H,3-12H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H31NO2 0 Marvin 26.1 7 2026-09-22 +C15281 InChIKey NEHHFSVRZKWSKW-KYQPOWKGSA-N Marvin 26.1 7 2026-09-22 +C15282 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]12C C20H28O3 0 Marvin 26.1 7 2026-09-22 +C15282 InChI InChI=1S/C20H28O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h16-19H,3-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +C15282 InChIKey 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InChI=1S/C24H38O3/c1-23-12-10-17(27-22-5-3-4-14-26-22)15-16(23)6-7-18-19-8-9-21(25)24(19,2)13-11-20(18)23/h6,17-22,25H,3-5,7-15H2,1-2H3/t17-,18-,19-,20-,21-,22?,23-,24-/m0/s1 C24H38O3 0 Marvin 26.1 7 2026-09-22 +C15345 InChIKey OEECLXWCHUIMAU-QDWRAYMQSA-N Marvin 26.1 7 2026-09-22 +C15346 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C23H36O4 0 Marvin 26.1 7 2026-09-22 +C15346 InChI InChI=1S/C23H36O4/c1-14(24)26-17-9-11-22(3)16(13-17)5-6-18-19-7-8-21(27-15(2)25)23(19,4)12-10-20(18)22/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23-/m0/s1 C23H36O4 0 Marvin 26.1 7 2026-09-22 +C15346 InChIKey BQIBBYLXJDSLIR-FTQGCKHGSA-N Marvin 26.1 7 2026-09-22 +C15347 SMILE CC(C)Sc1ncnc2[nH]cnc12 C8H10N4S 0 Marvin 26.1 7 2026-09-22 +C15347 InChI InChI=1S/C8H10N4S/c1-5(2)13-8-6-7(10-3-9-6)11-4-12-8/h3-5H,1-2H3,(H,9,10,11,12) C8H10N4S 0 Marvin 26.1 7 2026-09-22 +C15347 InChIKey AKRVBASKTIDYRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15348 SMILE C=CCSc1ncnc2[nH]cnc12 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InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4-5,12,15-17,22H,6-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +C15353 InChIKey BRQAXEKVGOTNJM-HLXURNFRSA-N Marvin 26.1 7 2026-09-22 +C15354 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C C20H30O3 0 Marvin 26.1 7 2026-09-22 +C15354 InChI InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14-,15-,17+,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-22 +C15354 InChIKey SLGYIGUMKJYZLP-ZBXKYCABSA-N Marvin 26.1 7 2026-09-22 +C15355 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15355 InChI InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15+,16-,17+,18-,19-,20+,21-/m1/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15355 InChIKey XHCCPSKYYJBSAA-JMQWGRHHSA-N Marvin 26.1 7 2026-09-22 +C15356 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2[NH3+] C19H34NO 1 Marvin 26.1 7 2026-09-22 +C15356 InChI InChI=1S/C19H33NO/c1-18-10-4-3-5-12(18)6-7-13-14-8-9-16(20)19(14,2)11-15(21)17(13)18/h12-17,21H,3-11,20H2,1-2H3/p+1/t12-,13+,14+,15+,16+,17-,18+,19+/m1/s1 C19H34NO 1 Marvin 26.1 7 2026-09-22 +C15356 InChIKey OMKYOYBEVIPBMI-YISWTCPOSA-O Marvin 26.1 7 2026-09-22 +C15357 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3[C@H](CC[C@]12C)[C@@]1(C)CCC=CC1=CC3=O C27H42O 0 Marvin 26.1 7 2026-09-22 +C15357 InChI InChI=1S/C27H42O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h6,11,17-19,21-23,25H,7-10,12-16H2,1-5H3/t19-,21-,22+,23+,25?,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 +C15357 InChIKey TTXJJFWWNDJDNR-IUVLWAHFSA-N Marvin 26.1 7 2026-09-22 +C15358 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C20H29ClO2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h3-4,11,14-16H,5-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C15386 InChIKey WBVXIQWOMMQAAX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-22 +C15387 SMILE C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC(=O)O2 C19H21FO4 0 Marvin 26.1 7 2026-09-22 +C15387 InChI InChI=1S/C19H21FO4/c1-17-8-7-12(21)9-11(17)3-4-14-13-5-6-16(23)24-18(13,2)10-15(22)19(14,17)20/h7-9,13-14H,3-6,10H2,1-2H3/t13-,14-,17-,18-,19-/m0/s1 C19H21FO4 0 Marvin 26.1 7 2026-09-22 +C15387 InChIKey YIGCZRBQSHBYRL-ZENYQMPMSA-N Marvin 26.1 7 2026-09-22 +C15388 SMILE COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C=C)[C@@H]3CCc2c1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +C15388 InChI InChI=1S/C21H28O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h4,6,8,13,17-19,22H,1,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +C15388 InChIKey BFJGDRRSEQORFA-MJCUULBUSA-N 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InChI=1S/C15H8F3NO3/c16-15(17,18)14(21)19-8-5-6-12-11(7-8)9-3-1-2-4-10(9)13(20)22-12/h1-7H,(H,19,21) C15H8F3NO3 0 Marvin 26.1 7 2026-09-22 +C15394 InChIKey XUKKGDUMWVJYEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15395 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@H]2CCC1=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +C15395 InChI InChI=1S/C19H28O2/c1-11-12-3-4-15-14(13(12)5-7-17(11)20)9-10-19(2)16(15)6-8-18(19)21/h13-16,18,21H,3-10H2,1-2H3/t13-,14+,15+,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +C15395 InChIKey LKABUQNJWMHBKS-FIAUESIKSA-N Marvin 26.1 7 2026-09-22 +C15396 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H29ClO 0 Marvin 26.1 7 2026-09-22 +C15396 InChI InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H29ClO 0 Marvin 26.1 7 2026-09-22 +C15396 InChIKey HYYXUOULPYGCRM-LOVVWNRFSA-N Marvin 26.1 7 2026-09-22 +C15397 SMILE ClC(=C)CSc1ncnc2[nH]cnc12 C8H7ClN4S 0 Marvin 26.1 7 2026-09-22 +C15397 InChI InChI=1S/C8H7ClN4S/c1-5(9)2-14-8-6-7(11-3-10-6)12-4-13-8/h3-4H,1-2H2,(H,10,11,12,13) C8H7ClN4S 0 Marvin 26.1 7 2026-09-22 +C15397 InChIKey DHCQTENXTQSPQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15398 SMILE CCCCCCCCCC(C)(O)C#CC(C)(O)CCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-22 +C15398 InChI InChI=1S/C24H46O2/c1-5-7-9-11-13-15-17-19-23(3,25)21-22-24(4,26)20-18-16-14-12-10-8-6-2/h25-26H,5-20H2,1-4H3 C24H46O2 0 Marvin 26.1 7 2026-09-22 +C15398 InChIKey SVJREAUWQPERAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15399 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-22 +C15399 InChI InChI=1S/C20H34O2/c1-18-10-5-4-6-13(18)7-8-14-15-9-11-20(3,22)19(15,2)12-16(21)17(14)18/h13-17,21-22H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +C15399 InChIKey XAECMTJMUAHJFL-BIQOYULWSA-N Marvin 26.1 7 2026-09-22 +C15400 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]12C C20H29ClO3 0 Marvin 26.1 7 2026-09-22 +C15400 InChI InChI=1S/C20H29ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C20H29ClO3 0 Marvin 26.1 7 2026-09-22 +C15400 InChIKey VRTQRHLAZBBCKG-RBZZARIASA-N Marvin 26.1 7 2026-09-22 +C15401 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)C[C@H](O)[C@@H]3[C@@]2(C)CCC1=O C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15401 InChI InChI=1S/C21H32O3/c1-12-14-6-5-13-15-7-10-21(4,24)20(15,3)11-17(23)18(13)19(14,2)9-8-16(12)22/h13,15,17-18,23-24H,5-11H2,1-4H3/t13-,15-,17-,18+,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15401 InChIKey WGWIOQHCYQKREK-HWNNUFKUSA-N Marvin 26.1 7 2026-09-22 +C15402 SMILE C[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@H]12 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C15402 InChI InChI=1S/C21H30O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h5,8,12-13,16-18,23H,6-7,9-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C15402 InChIKey XPQMZKUPBXMJTQ-VLOLGRDOSA-N Marvin 26.1 7 2026-09-22 +C15403 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C C21H34O4 0 Marvin 26.1 7 2026-09-22 +C15403 InChI InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13-,14-,15+,16+,17+,18-,19+,20+,21+/m1/s1 C21H34O4 0 Marvin 26.1 7 2026-09-22 +C15403 InChIKey VHYUGQIWISVBRT-SUTVCERISA-N Marvin 26.1 7 2026-09-22 +C15404 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC(=O)[C@H]23)C1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +C15404 InChI InChI=1S/C23H34O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(28-14(2)25)7-9-21(15,3)20(17)19(26)12-22(18,23)4/h15-18,20,27H,5-12H2,1-4H3/t15-,16-,17-,18-,20+,21-,22-,23-/m0/s1 C23H34O5 0 Marvin 26.1 7 2026-09-22 +C15404 InChIKey RSBZZVJLNTXCGU-FEQOUAIHSA-N Marvin 26.1 7 2026-09-22 +C15405 SMILE COC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15405 InChI InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C15405 InChIKey WGYHVQYXJNPQAA-WPWXJNKXSA-N Marvin 26.1 7 2026-09-22 +C15406 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +C15406 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C15406 InChIKey NYLSQMMWVJMFFO-XNTXBEAUSA-N Marvin 26.1 7 2026-09-22 +C15407 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)C(=O)C[C@]12C C20H27ClO3 0 Marvin 26.1 7 2026-09-22 +C15407 InChI InChI=1S/C20H27ClO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19-,20-/m0/s1 C20H27ClO3 0 Marvin 26.1 7 2026-09-22 +C15407 InChIKey XRYZUTZZFFLDKN-MWTXUKJESA-N Marvin 26.1 7 2026-09-22 +C15408 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](F)C[C@]4(C)[C@H]3CC[C@]12C C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C15408 InChI InChI=1S/C22H31FO3/c1-4-20(25)26-19-8-7-15-14-6-5-13-11-18(24)17(23)12-22(13,3)16(14)9-10-21(15,19)2/h11,14-17,19H,4-10,12H2,1-3H3/t14-,15-,16-,17+,19-,21-,22-/m0/s1 C22H31FO3 0 Marvin 26.1 7 2026-09-22 +C15408 InChIKey DKDMFHJMQAAUII-UNIYACPOSA-N Marvin 26.1 7 2026-09-22 +C15409 SMILE CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +C15409 InChI InChI=1S/C21H30O3/c1-4-19(23)24-18-8-7-16-15-6-5-13-11-14(22)12-21(13,3)17(15)9-10-20(16,18)2/h11,15-18H,4-10,12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C15409 InChIKey MXTKBLVVTKERGO-ZKHIMWLXSA-N Marvin 26.1 7 2026-09-22 +C15410 SMILE CC(c1ccc(Cl)cc1)c1ccccc1Cl C14H12Cl2 0 Marvin 26.1 7 2026-09-22 +C15410 InChI InChI=1S/C14H12Cl2/c1-10(11-6-8-12(15)9-7-11)13-4-2-3-5-14(13)16/h2-10H,1H3 C14H12Cl2 0 Marvin 26.1 7 2026-09-22 +C15410 InChIKey MVWVMBLDBKTOJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15411 SMILE [Cl-].[NH3+]C(C(Cl)c1ccccc1)c1ccccc1 C14H15Cl2N 0 Marvin 26.1 7 2026-09-22 +C15411 InChI InChI=1S/C14H14ClN.ClH/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;/h1-10,13-14H,16H2;1H C14H15Cl2N 0 Marvin 26.1 7 2026-09-22 +C15411 InChIKey GVKJUMBEYUTLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15412 SMILE CC1=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15412 InChI InChI=1S/C20H30O2/c1-12-14-5-4-13-15-6-7-18(22)20(15,3)10-8-16(13)19(14,2)11-9-17(12)21/h13,15-16,18,22H,4-11H2,1-3H3/t13-,15-,16-,18-,19-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15412 InChIKey RSOKUNXLBOCFIH-INAMJSSCSA-N Marvin 26.1 7 2026-09-22 +C15413 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H34O2 0 Marvin 26.1 7 2026-09-22 +C15413 InChI InChI=1S/C22H34O2/c1-19(2)17-7-6-14-15(20(17,3)11-10-18(19)23)8-12-21(4)16(14)9-13-22(21,5)24/h7,14-16,24H,6,8-13H2,1-5H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H34O2 0 Marvin 26.1 7 2026-09-22 +C15413 InChIKey WSGNVOUHNLZNHQ-OFUYBIASSA-N Marvin 26.1 7 2026-09-22 +C15414 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29FO3 0 Marvin 26.1 7 2026-09-22 +C15414 InChI InChI=1S/C21H29FO3/c1-12(23)25-19-5-4-15-14-11-18(22)17-10-13(24)6-8-20(17,2)16(14)7-9-21(15,19)3/h10,14-16,18-19H,4-9,11H2,1-3H3/t14-,15-,16-,18-,19-,20+,21-/m0/s1 C21H29FO3 0 Marvin 26.1 7 2026-09-22 +C15414 InChIKey WPNUMSNCHRJGOV-CWFJNAJYSA-N Marvin 26.1 7 2026-09-22 +C15415 SMILE [S-]c1nnnn1-c1ccccc1 C7H5N4S -1 Marvin 26.1 7 2026-09-22 +C15415 InChI InChI=1S/C7H6N4S/c12-7-8-9-10-11(7)6-4-2-1-3-5-6/h1-5H,(H,8,10,12)/p-1 C7H5N4S -1 Marvin 26.1 7 2026-09-22 +C15415 InChIKey GGZHVNZHFYCSEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15416 SMILE C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +C15416 InChI InChI=1S/C19H28O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h12-15,17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,17-,18+,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +C15416 InChIKey SOQWQZZNPGBTQR-YDOJUKJESA-N Marvin 26.1 7 2026-09-22 +C15417 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]23)C1 C23H36O3 0 Marvin 26.1 7 2026-09-22 +C15417 InChI InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h16-21H,5-13H2,1-4H3/t16-,17-,18-,19+,20-,21-,22-,23+/m0/s1 C23H36O3 0 Marvin 26.1 7 2026-09-22 +C15417 InChIKey GFHOQCXDABGYAL-POBGKJHXSA-N Marvin 26.1 7 2026-09-22 +C15418 SMILE CC(NC(=O)C(=O)NN)c1ccccc1 C10H13N3O2 0 Marvin 26.1 7 2026-09-22 +C15418 InChI InChI=1S/C10H13N3O2/c1-7(8-5-3-2-4-6-8)12-9(14)10(15)13-11/h2-7H,11H2,1H3,(H,12,14)(H,13,15) C10H13N3O2 0 Marvin 26.1 7 2026-09-22 +C15418 InChIKey UQXPGBTUPFWHEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15419 SMILE [O-]C(=O)[C@@H]1C[C@H]1c1ccccc1 C10H9O2 -1 Marvin 26.1 7 2026-09-22 +C15419 InChI InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/p-1/t8-,9+/m0/s1 C10H9O2 -1 Marvin 26.1 7 2026-09-22 +C15419 InChIKey AHDDRJBFJBDEPW-DTWKUNHWSA-M Marvin 26.1 7 2026-09-22 +C15420 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@]12C C21H32O 0 Marvin 26.1 7 2026-09-22 +C15420 InChI InChI=1S/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O 0 Marvin 26.1 7 2026-09-22 +C15420 InChIKey PERPPAKFLWZECF-QYYVTAPASA-N Marvin 26.1 7 2026-09-22 +C15421 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC=C(C)C[C@]4(C)[C@H]3CC[C@]12C C22H34O2 0 Marvin 26.1 7 2026-09-22 +C15421 InChI InChI=1S/C22H34O2/c1-14-5-6-16-7-8-17-18-9-10-20(24-15(2)23)21(18,3)12-11-19(17)22(16,4)13-14/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19+,20+,21+,22+/m1/s1 C22H34O2 0 Marvin 26.1 7 2026-09-22 +C15421 InChIKey BNUOBHYLRSENSB-BHXFFAOXSA-N Marvin 26.1 7 2026-09-22 +C15422 SMILE C[C@@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](OC5CCCCO5)[C@@]4(C)CC[C@H]23)CC1=O C25H40O3 0 Marvin 26.1 7 2026-09-22 +C15422 InChI InChI=1S/C25H40O3/c1-16-15-25(3)17(14-21(16)26)7-8-18-19-9-10-22(24(19,2)12-11-20(18)25)28-23-6-4-5-13-27-23/h16-20,22-23H,4-15H2,1-3H3/t16-,17+,18+,19+,20+,22+,23?,24+,25+/m1/s1 C25H40O3 0 Marvin 26.1 7 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C25H33O6 -1 Marvin 26.1 7 2026-09-22 +C15425 InChI InChI=1S/C25H34O6/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29/h13,17-20H,3-12,14H2,1-2H3,(H,28,29)/p-1/t17-,18-,19-,20+,24-,25-/m0/s1 C25H33O6 -1 Marvin 26.1 7 2026-09-22 +C15425 InChIKey CYWICJWKZPXJSA-PQWRYPMOSA-M Marvin 26.1 7 2026-09-22 +C15426 SMILE [I-].[I-].[Hg+].[Hg+].CC1COC([CH2+])CO1 C6H11Hg2I2O2 1 Marvin 26.1 7 2026-09-22 +C15426 InChI InChI=1S/C6H11O2.2Hg.2HI/c1-5-3-8-6(2)4-7-5;;;;/h5-6H,1,3-4H2,2H3;;;2*1H/q3*+1;;/p-2 C6H11Hg2I2O2 1 Marvin 26.1 7 2026-09-22 +C15426 InChIKey VUPJSMXVQHZTTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15427 SMILE [NH3+]C(C(O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H14Cl2NO 1 Marvin 26.1 7 2026-09-22 +C15427 InChI InChI=1S/C14H13Cl2NO/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8,13-14,18H,17H2/p+1 C14H14Cl2NO 1 Marvin 26.1 7 2026-09-22 +C15427 InChIKey ILMMSBJXXQIEEM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C15428 SMILE C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C48H78O19 0 Marvin 26.1 7 2026-09-22 +C15428 InChI InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1 C48H78O19 0 Marvin 26.1 7 2026-09-22 +C15428 InChIKey WYQVAPGDARQUBT-FGWHUCSPSA-N Marvin 26.1 7 2026-09-22 +C15429 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC([O-])=O C25H31O8 -1 Marvin 26.1 7 2026-09-22 +C15429 InChI InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,22+,23-,24-,25-/m0/s1 C25H31O8 -1 Marvin 26.1 7 2026-09-22 +C15429 InChIKey WVSVAJGDZIWYBX-WFLBVZAHSA-M Marvin 26.1 7 2026-09-22 +C15430 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC\C2=N/OCC([O-])=O C20H24NO4 -1 Marvin 26.1 7 2026-09-22 +C15430 InChI InChI=1S/C20H25NO4/c1-20-9-8-15-14-5-3-13(22)10-12(14)2-4-16(15)17(20)6-7-18(20)21-25-11-19(23)24/h3,5,10,15-17,22H,2,4,6-9,11H2,1H3,(H,23,24)/p-1/b21-18+/t15-,16-,17+,20+/m1/s1 C20H24NO4 -1 Marvin 26.1 7 2026-09-22 +C15430 InChIKey UZKYYNQEKCAXLJ-YBFXVWRFSA-M Marvin 26.1 7 2026-09-22 +C15431 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@]2(O)C#C C21H32O 0 Marvin 26.1 7 2026-09-22 +C15431 InChI InChI=1S/C21H32O/c1-4-21(22)14-11-18-16-9-8-15-7-5-6-12-19(15,2)17(16)10-13-20(18,21)3/h1,15-18,22H,5-14H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1 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InChI=1S/C20H30O3/c1-11-18(23)17-14(15-6-7-16(22)20(11,15)3)5-4-12-10-13(21)8-9-19(12,17)2/h10-11,14-18,22-23H,4-9H2,1-3H3/t11-,14-,15-,16-,17+,18-,19-,20-/m0/s1 C20H30O3 0 Marvin 26.1 7 2026-09-22 +C15434 InChIKey RYEZPKROXBMJEA-ZNNJTFIOSA-N Marvin 26.1 7 2026-09-22 +C15435 SMILE O.[Sn].[Sn].[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1.[CH2]C(C)(C)c1ccccc1 C60H80OSn2 0 Marvin 26.1 7 2026-09-22 +C15435 InChI InChI=1S/6C10H13.H2O.2Sn.4H/c6*1-10(2,3)9-7-5-4-6-8-9;;;;;;;/h6*4-8H,1H2,2-3H3;1H2;;;;;; C60H84OSn2 0 Marvin 26.1 7 2026-09-22 +C15435 InChIKey RZWDMJNLDRCXRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15436 SMILE [Cl-].CCCCCCCCCC[N+](C)(C)CCCCCCCCCC C22H48ClN 0 Marvin 26.1 7 2026-09-22 +C15436 InChI InChI=1S/C22H48N.ClH/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2;/h5-22H2,1-4H3;1H/q+1;/p-1 C22H48ClN 0 Marvin 26.1 7 2026-09-22 +C15436 InChIKey RUPBZQFQVRMKDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15437 SMILE C1C(CC(CC1c1ccccc1)c1ccccc1)c1ccccc1 C24H24 0 Marvin 26.1 7 2026-09-22 +C15437 InChI InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2 C24H24 0 Marvin 26.1 7 2026-09-22 +C15437 InChIKey YVPJVAWPIRGOJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15438 SMILE CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC C20H30O6 0 Marvin 26.1 7 2026-09-22 +C15438 InChI InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3 C20H30O6 0 Marvin 26.1 7 2026-09-22 +C15438 InChIKey CMCJNODIWQEOAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15439 SMILE CC(=C)C(=O)OCCOP([O-])(=O)Oc1ccccc1 C12H14O6P -1 Marvin 26.1 7 2026-09-22 +C15439 InChI InChI=1S/C12H15O6P/c1-10(2)12(13)16-8-9-17-19(14,15)18-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3,(H,14,15)/p-1 C12H14O6P -1 Marvin 26.1 7 2026-09-22 +C15439 InChIKey LYRWNAXKUQELGU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15440 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(C)=O)c4cc(OC(C)=O)ccc4[C@H]3CC[C@]12C C24H30O6 0 Marvin 26.1 7 2026-09-22 +C15440 InChI InChI=1S/C24H30O6/c1-13(25)28-16-5-6-17-18-9-10-24(4)21(7-8-23(24)30-15(3)27)19(18)12-22(20(17)11-16)29-14(2)26/h5-6,11,18-19,21-23H,7-10,12H2,1-4H3/t18-,19-,21+,22-,23+,24+/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-22 +C15440 InChIKey LMXGPAGGDXVARU-LSLXWZMWSA-N Marvin 26.1 7 2026-09-22 +C15441 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H76O2 0 Marvin 26.1 7 2026-09-22 +C15441 InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H76O2 0 Marvin 26.1 7 2026-09-22 +C15441 InChIKey NAACPBBQTFFYQB-LJAITQKLSA-N Marvin 26.1 7 2026-09-22 +C15442 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@H]1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C15442 InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15+,16-,17-,18+,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +C15442 InChIKey CVCDJRPXEWJAAY-DSEYRMEUSA-N Marvin 26.1 7 2026-09-22 +C15443 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OCC=C)ccc34)[C@@H]1C[C@H](O)[C@@H]2O C21H28O3 0 Marvin 26.1 7 2026-09-22 +C15443 InChI InChI=1S/C21H28O3/c1-3-10-24-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22)20(21)23/h3,5,7,11,16-20,22-23H,1,4,6,8-10,12H2,2H3/t16-,17-,18+,19+,20+,21+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-22 +C15443 InChIKey GVKVGOGUDSJCLX-OFELHODLSA-N Marvin 26.1 7 2026-09-22 +C15444 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C C20H31FO3 0 Marvin 26.1 7 2026-09-22 +C15444 InChI 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7 2026-09-22 +C15452 SMILE [Cl-].[Cl-].Nc1ccc(\C=C\c2ccc(N)cc2)cc1 C14H14Cl2N2 -2 Marvin 26.1 7 2026-09-22 +C15452 InChI InChI=1S/C14H14N2.2ClH/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12;;/h1-10H,15-16H2;2*1H/p-2/b2-1+;; C14H14Cl2N2 -2 Marvin 26.1 7 2026-09-22 +C15452 InChIKey QHDAFTKIEDDTPV-SEPHDYHBSA-L Marvin 26.1 7 2026-09-22 +C15453 SMILE CC[C@H]1c2ccc3cc(OC)ccc3c2CC[C@@]1(C)C([O-])=O C19H21O3 -1 Marvin 26.1 7 2026-09-22 +C15453 InChI InChI=1S/C19H22O3/c1-4-17-16-7-5-12-11-13(22-3)6-8-14(12)15(16)9-10-19(17,2)18(20)21/h5-8,11,17H,4,9-10H2,1-3H3,(H,20,21)/p-1/t17-,19+/m0/s1 C19H21O3 -1 Marvin 26.1 7 2026-09-22 +C15453 InChIKey HZZSXUIUESWVSS-PKOBYXMFSA-M Marvin 26.1 7 2026-09-22 +C15454 SMILE CC[C@@H]([C@@H](CC)c1ccc(OC)cc1)c1ccc(O)cc1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15454 InChI InChI=1S/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m1/s1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C15454 InChIKey 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26.1 7 2026-09-22 +C15458 SMILE CCC(O)([C@@H](c1ccccc1)c1ccccn1)c1ccc(OC)cc1 C22H23NO2 0 Marvin 26.1 7 2026-09-22 +C15458 InChI InChI=1S/C22H23NO2/c1-3-22(24,18-12-14-19(25-2)15-13-18)21(17-9-5-4-6-10-17)20-11-7-8-16-23-20/h4-16,21,24H,3H2,1-2H3/t21-,22+/m0/s1 C22H23NO2 0 Marvin 26.1 7 2026-09-22 +C15458 InChIKey AAIGFEFEYXEACA-FCHUYYIVSA-N Marvin 26.1 7 2026-09-22 +C15459 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)\C(C[C@]34C)=C/O)[C@@H]1CCC(=O)O2 C20H28O4 0 Marvin 26.1 7 2026-09-22 +C15459 InChI InChI=1S/C20H28O4/c1-19-10-12(11-21)17(22)9-13(19)3-4-14-15(19)7-8-20(2)16(14)5-6-18(23)24-20/h11,13-16,21H,3-10H2,1-2H3/b12-11-/t13-,14+,15-,16-,19-,20-/m0/s1 C20H28O4 0 Marvin 26.1 7 2026-09-22 +C15459 InChIKey IAEXPESVUCYINT-AIRXXWQKSA-N Marvin 26.1 7 2026-09-22 +C15460 SMILE C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15460 InChI InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,13,15,17,22H,4-6,8-12H2,1-3H3/t13-,15+,17-,18-,19-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +C15460 InChIKey XYSMGHMDSVPTRB-JXCDLVPQSA-N Marvin 26.1 7 2026-09-22 +C15461 SMILE CC(=O)OC1CCC2(C)C3=CCC4(C)C(CCC4C33C=CC2(C1)C1C3C(=O)OC1=O)C(C)=O C27H32O6 0 Marvin 26.1 7 2026-09-22 +C15461 InChI InChI=1S/C27H32O6/c1-14(28)17-5-6-18-24(17,3)9-8-19-25(4)10-7-16(32-15(2)29)13-26(25)11-12-27(18,19)21-20(26)22(30)33-23(21)31/h8,11-12,16-18,20-21H,5-7,9-10,13H2,1-4H3 C27H32O6 0 Marvin 26.1 7 2026-09-22 +C15461 InChIKey PSLJWFDKICJBAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15462 SMILE COc1ccc2[C@@H]3CC[C@H](C[NH+]3CCc2c1)C([O-])=O C15H19NO3 0 Marvin 26.1 7 2026-09-22 +C15462 InChI InChI=1S/C15H19NO3/c1-19-12-3-4-13-10(8-12)6-7-16-9-11(15(17)18)2-5-14(13)16/h3-4,8,11,14H,2,5-7,9H2,1H3,(H,17,18)/t11-,14+/m1/s1 C15H19NO3 0 Marvin 26.1 7 2026-09-22 +C15462 InChIKey CMZIZIPSUFOSEU-RISCZKNCSA-N Marvin 26.1 7 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InChI=1S/C21H30O2/c1-4-20(23)10-7-15-14-11-17(22)21-12-13(21)5-8-19(21,3)16(14)6-9-18(15,20)2/h1,13-17,22-23H,5-12H2,2-3H3/t13?,14-,15-,16-,17+,18-,19+,20-,21?/m0/s1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +C15468 InChIKey WKAFEMWJRKMDQQ-QRNXFCNESA-N Marvin 26.1 7 2026-09-22 +C15471 SMILE [Bi] Bi 0 Marvin 26.1 7 2026-09-22 +C15471 InChI InChI=1S/Bi.3H H3Bi 0 Marvin 26.1 7 2026-09-22 +C15471 InChIKey BPBOBPIKWGUSQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15472 SMILE [GeH4] H4Ge 0 Marvin 26.1 7 2026-09-22 +C15472 InChI InChI=1S/GeH4/h1H4 H4Ge 0 Marvin 26.1 7 2026-09-22 +C15472 InChIKey QUZPNFFHZPRKJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15473 SMILE [Li] Li 0 Marvin 26.1 7 2026-09-22 +C15473 InChI InChI=1S/Li.H HLi 0 Marvin 26.1 7 2026-09-22 +C15473 InChIKey SIAPCJWMELPYOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15474 SMILE [O-]C1=CC=CC=CC1=O C7H5O2 -1 Marvin 26.1 7 2026-09-22 +C15474 InChI InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-22 +C15474 InChIKey MDYOLVRUBBJPFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15475 SMILE CC(C)C(=O)c1ccc(O)c(O)c1 C10H12O3 0 Marvin 26.1 7 2026-09-22 +C15475 InChI InChI=1S/C10H12O3/c1-6(2)10(13)7-3-4-8(11)9(12)5-7/h3-6,11-12H,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-22 +C15475 InChIKey VDQLKIBLTMPAHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15476 SMILE C[C@H](Cc1ccccc1)[NH2+]CC#C C12H16N 1 Marvin 26.1 7 2026-09-22 +C15476 InChI InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/p+1/t11-/m1/s1 C12H16N 1 Marvin 26.1 7 2026-09-22 +C15476 InChIKey UUFAJPMQSFXDFR-LLVKDONJSA-O Marvin 26.1 7 2026-09-22 +C15477 SMILE CCCN(CCC)\C=[NH+]\c1cccc(O)n1 C12H20N3O 1 Marvin 26.1 7 2026-09-22 +C15477 InChI InChI=1S/C12H19N3O/c1-3-8-15(9-4-2)10-13-11-6-5-7-12(16)14-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,14,16)/p+1/b13-10+ C12H20N3O 1 Marvin 26.1 7 2026-09-22 +C15477 InChIKey MEYPAYJYAZKERR-JLHYYAGUSA-O Marvin 26.1 7 2026-09-22 +C15478 SMILE C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C15478 InChI InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C15478 InChIKey TVTGZVYLUHVBAJ-GASJEMHNSA-O Marvin 26.1 7 2026-09-22 +C15479 SMILE C[C@H]1OC(O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C15479 InChI InChI=1S/C6H13NO4/c1-2-4(8)5(9)3(7)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4-,5-,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C15479 InChIKey TVTGZVYLUHVBAJ-IVMDWMLBSA-O Marvin 26.1 7 2026-09-22 +C15480 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +C15480 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +C15480 InChIKey XOCCAGJZGBCJME-IANFNVNHSA-M Marvin 26.1 7 2026-09-22 +C15481 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +C15481 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +C15481 InChIKey XOCCAGJZGBCJME-ZQLGFOCFSA-M Marvin 26.1 7 2026-09-22 +C15482 SMILE CC[C@H](C)[C@H]([NH3+])C1=N[C@@H](CS1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1CCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](CC([O-])=O)N=C([O-])[C@H](Cc2cnc[nH]2)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C1[O-])[C@@H](C)CC C66H91N17O16S -12 Marvin 26.1 7 2026-09-22 +C15482 InChI 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InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C15484 InChIKey AURFZBICLPNKBZ-FZCSVUEKSA-N Marvin 26.1 7 2026-09-22 +C15485 SMILE O[C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +C15485 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9-/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +C15485 InChIKey CUZKLRTTYZOCSD-CIUDSAMLSA-L Marvin 26.1 7 2026-09-22 +C15486 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +C15486 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +C15486 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 26.1 7 2026-09-22 +C15487 SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +C15488 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-22 +C15488 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-22 +C15488 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15489 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +C15489 InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +C15489 InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +C15492 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-22 +C15492 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-22 +C15492 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-22 +C15493 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C15493 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-22 +C15493 InChIKey SHGAZHPCJJPHSC-ZVCIMWCZSA-M Marvin 26.1 7 2026-09-22 +C15494 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-22 +C15494 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-22 +C15494 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15495 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-22 +C15495 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-22 +C15495 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15496 SMILE [*]SS[*] R2S2 0 Marvin 26.1 7 2026-09-22 +C15497 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CCC(=C1)C([O-])=N C11H15N2O5 -1 Marvin 26.1 7 2026-09-22 +C15497 InChI InChI=1S/C11H16N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1,3-4,7-9,11,14-16H,2,5H2,(H2,12,17)/p-1/t7-,8-,9-,11-/m1/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-22 +C15497 InChIKey MAKBMGXNXXXBFE-TURQNECASA-M Marvin 26.1 7 2026-09-22 +C15498 SMILE OO[*] HO2R 0 Marvin 26.1 7 2026-09-22 +C15499 SMILE CC(=O)CC(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-22 +C15499 InChI InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-22 +C15499 InChIKey YRKCREAYFQTBPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15500 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +C15500 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +C15500 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-22 +C15501 SMILE O[C@@H](CN1C[C@H](O)[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O9 -2 Marvin 26.1 7 2026-09-22 +C15501 InChI InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t5-,6-,7-,8-,9-/m0/s1 C12H18N2O9 -2 Marvin 26.1 7 2026-09-22 +C15501 InChIKey QPIOQLJXMZWNFJ-LJASKYJCSA-L Marvin 26.1 7 2026-09-22 +C15502 SMILE O[C@@H](CC[NH2+][C@@H](CCN1C[C@H](O)[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +C15502 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-6(10(17)18)2-4-14-5-8(16)9(14)12(21)22/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +C15502 InChIKey UQYFTKWTXJZWBK-JBDRJPRFSA-L Marvin 26.1 7 2026-09-22 +C15503 SMILE ON(O)[C@@H](Cc1ccc(O)cc1)C([O-])=O C9H10NO5 -1 Marvin 26.1 7 2026-09-22 +C15503 InChI InChI=1S/C9H11NO5/c11-7-3-1-6(2-4-7)5-8(9(12)13)10(14)15/h1-4,8,11,14-15H,5H2,(H,12,13)/p-1/t8-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-22 +C15503 InChIKey QPHSFUGCBGILSS-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +C15504 SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-22 +C15504 InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +C15504 InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15505 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-22 +C15505 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-22 +C15505 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15508 SMILE CC1CO1 C3H6O 0 Marvin 26.1 7 2026-09-22 +C15508 InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3 C3H6O 0 Marvin 26.1 7 2026-09-22 +C15508 InChIKey GOOHAUXETOMSMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15509 SMILE CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc2cc1O C20H20O5 0 Marvin 26.1 7 2026-09-22 +C15509 InChI InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C15509 InChIKey TUXXPRXOVFCNPC-VQTJNVASSA-N Marvin 26.1 7 2026-09-22 +C15510 SMILE CC(C)=CCc1c(O)ccc2[C@@H]3Oc4cc(O)ccc4[C@]3(O)COc12 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C15510 InChI InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +C15510 InChIKey NLHMQOCIFRDSNU-VQTJNVASSA-N Marvin 26.1 7 2026-09-22 +C15511 SMILE CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1 C20H18O5 0 Marvin 26.1 7 2026-09-22 +C15511 InChI InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-22 +C15511 InChIKey MIYTVBARXCVVHZ-RYGJVYDSSA-N Marvin 26.1 7 2026-09-22 +C15512 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-22 +C15512 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-22 +C15512 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15513 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C15513 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C15513 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15514 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-22 +C15514 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-22 +C15514 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-22 +C15515 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C15515 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C15515 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-22 +C15516 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +C15516 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23-,24+,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +C15516 InChIKey XSOLDPYUICCHJX-QZEPYOAJSA-L Marvin 26.1 7 2026-09-22 +C15517 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C15517 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C15517 InChIKey DGABKXLVXPYZII-SIBKNCMHSA-M Marvin 26.1 7 2026-09-22 +C15518 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +C15518 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C15518 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-22 +C15519 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +C15519 InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C15519 InChIKey INBGSXNNRGWLJU-ZHHJOTBYSA-N Marvin 26.1 7 2026-09-22 +C15520 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +C15520 InChI InChI=1S/C27H46O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h16-17,19-24,28-30H,6-15H2,1-5H3/t17-,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +C15520 InChIKey BQMSKLCEWBSPPY-IKVTXIKFSA-N Marvin 26.1 7 2026-09-22 +C15521 SMILE [O-]S(=O)(=O)C[*] CH2O3RS -1 Marvin 26.1 7 2026-09-22 +C15522 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +C15522 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +C15522 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-22 +C15523 SMILE Oc1ccc(C([O-])=O)c(O)n1 C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +C15523 InChI InChI=1S/C6H5NO4/c8-4-2-1-3(6(10)11)5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +C15523 InChIKey IGCZQNUHGOYVJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15524 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C15524 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C15524 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +C15525 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C15525 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-22 +C15525 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-22 +C15527 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +C15527 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +C15527 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-22 +C15528 SMILE NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N5O2R2 1 Marvin 26.1 7 2026-09-22 +C15529 SMILE CNC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*] C8H16N5O2R2 1 Marvin 26.1 7 2026-09-22 +C15530 SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-22 +C15530 InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-22 +C15530 InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-22 +C15531 SMILE COc1cc(O)ccc1C(=O)\C=C\c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +C15531 InChI InChI=1S/C16H14O4/c1-20-16-10-13(18)7-8-14(16)15(19)9-4-11-2-5-12(17)6-3-11/h2-10,17-18H,1H3/b9-4+ C16H14O4 0 Marvin 26.1 7 2026-09-22 +C15531 InChIKey PACBGANPVNHGNP-RUDMXATFSA-N Marvin 26.1 7 2026-09-22 +C15532 SMILE CC(O)=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C8H14N3O4 -1 Marvin 26.1 7 2026-09-22 +C15532 InChI InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/p-1/t6-/m0/s1 C8H14N3O4 -1 Marvin 26.1 7 2026-09-22 +C15532 InChIKey WMQMIOYQXNRROC-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +C15533 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +C15533 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +C15533 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +C15534 SMILE [NH3+]CC[*] C2H7NR 1 Marvin 26.1 7 2026-09-22 +C15535 SMILE CC(=O)NCC[*] C4H8NOR 0 Marvin 26.1 7 2026-09-22 +C15536 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +C15536 InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +C15536 InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-22 +C15537 SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-22 +C15537 InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +C15537 InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-22 +C15538 SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-22 +C15538 InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-22 +C15538 InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-22 +C15539 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10R2 0 Marvin 26.1 7 2026-09-22 +C15540 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c([*])c2)[C@@H]1O C24H20O13R -1 Marvin 26.1 7 2026-09-22 +C15541 SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H19O15P2R -2 Marvin 26.1 7 2026-09-22 +C15542 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-22 +C15542 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-22 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C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +C15546 InChIKey UUPDCCPAOMDMPT-MTQUCLQASA-N Marvin 26.1 7 2026-09-22 +C15547 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C15547 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C15547 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +C15548 SMILE OC[C@H]1OC(O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C15548 InChI 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InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)/p-1 C29H45N2O3S -1 Marvin 26.1 7 2026-09-22 +C15622 InChIKey PKNYXWMTHFMHKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15623 SMILE C\C(N[C@@H](Cc1ccc(OCCc2nc(oc2C)-c2ccccc2)cc1)C([O-])=O)=C\C(=O)c1ccccc1 C31H29N2O5 -1 Marvin 26.1 7 2026-09-22 +C15623 InChI InChI=1S/C31H30N2O5/c1-21(19-29(34)24-9-5-3-6-10-24)32-28(31(35)36)20-23-13-15-26(16-14-23)37-18-17-27-22(2)38-30(33-27)25-11-7-4-8-12-25/h3-16,19,28,32H,17-18,20H2,1-2H3,(H,35,36)/p-1/b21-19-/t28-/m0/s1 C31H29N2O5 -1 Marvin 26.1 7 2026-09-22 +C15623 InChIKey GGUVRMBIEPYOKL-WMVCGJOFSA-M Marvin 26.1 7 2026-09-22 +C15624 SMILE CC(C)(Oc1ccc(CCCN(CCc2c(F)cccc2Cl)C([O-])=[NH+]c2cccc(Cl)c2Cl)cc1)C([O-])=O C28H27Cl3FN2O4 -1 Marvin 26.1 7 2026-09-22 +C15624 InChI InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)/p-1 C28H27Cl3FN2O4 -1 Marvin 26.1 7 2026-09-22 +C15624 InChIKey YMWJDWJXIXITMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15625 SMILE Cc1nc(sc1CSc1ccc(OCC([O-])=O)c(C)c1)-c1ccc(c(F)c1)C(F)(F)F C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-22 +C15625 InChI InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)/p-1 C21H16F4NO3S2 -1 Marvin 26.1 7 2026-09-22 +C15625 InChIKey HWVNEWGKWRGSRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15626 SMILE CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C([O-])=O)cc1)c1ccccn1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-22 +C15626 InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/p-1/t27-/m0/s1 C30H28N3O4 -1 Marvin 26.1 7 2026-09-22 +C15626 InChIKey QTQMRBZOBKYXCG-MHZLTWQESA-M Marvin 26.1 7 2026-09-22 +C15627 SMILE [O-]C(=[NH+]c1ccccc1)c1cc(ccc1Cl)[N+]([O-])=O C13H9ClN2O3 0 Marvin 26.1 7 2026-09-22 +C15627 InChI InChI=1S/C13H9ClN2O3/c14-12-7-6-10(16(18)19)8-11(12)13(17)15-9-4-2-1-3-5-9/h1-8H,(H,15,17) C13H9ClN2O3 0 Marvin 26.1 7 2026-09-22 +C15627 InChIKey DNTSIBUQMRRYIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15628 SMILE CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC C24H42O7P2 0 Marvin 26.1 7 2026-09-22 +C15628 InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3 C24H42O7P2 0 Marvin 26.1 7 2026-09-22 +C15628 InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15629 SMILE 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C33H31ClF3NO3 0 Marvin 26.1 7 2026-09-22 +C15631 InChIKey NAXSRXHZFIBFMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15632 SMILE C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +C15632 InChI InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +C15632 InChIKey OSENKJZWYQXHBN-XVYZBDJZSA-N Marvin 26.1 7 2026-09-22 +C15633 SMILE C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C15633 InChI InChI=1S/C27H44O3/c1-16(6-9-22-24(2,3)29-22)19-7-8-20-18-14-23-27(30-23)15-17(28)10-13-26(27,5)21(18)11-12-25(19,20)4/h16-23,28H,6-15H2,1-5H3/t16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C15633 InChIKey IUSLCYDEWITGFD-AISCQZDLSA-N Marvin 26.1 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C19H32O 0 Marvin 26.1 7 2026-09-22 +C15638 InChIKey DJTOLSNIKJIDFF-PHFHYRSDSA-N Marvin 26.1 7 2026-09-22 +C15639 SMILE Clc1ccc(cc1)-c1nc2sccn2c1\C=N\OCc1ccc(Cl)c(Cl)c1 C19H12Cl3N3OS 0 Marvin 26.1 7 2026-09-22 +C15639 InChI InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+ C19H12Cl3N3OS 0 Marvin 26.1 7 2026-09-22 +C15639 InChIKey ZQWBOKJVVYNKTL-AUEPDCJTSA-N Marvin 26.1 7 2026-09-22 +C15640 SMILE Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C([O-])=O)C(C)(C)CCC2(C)C C24H28NO2 -1 Marvin 26.1 7 2026-09-22 +C15640 InChI InChI=1S/C24H29NO2/c1-15-12-18-19(23(4,5)9-8-22(18,2)3)13-17(15)24(10-11-24)20-7-6-16(14-25-20)21(26)27/h6-7,12-14H,8-11H2,1-5H3,(H,26,27)/p-1 C24H28NO2 -1 Marvin 26.1 7 2026-09-22 +C15640 InChIKey SLXTWXQUEZSSTJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15641 SMILE COc1cc(\C=C(/C#N)\C(\[O-])=[NH+]\c2nnc(s2)C(F)(F)F)ccc1OCc1ccc(cc1C(F)(F)F)C(F)(F)F C23H13F9N4O3S 0 Marvin 26.1 7 2026-09-22 +C15641 InChI InChI=1S/C23H13F9N4O3S/c1-38-17-7-11(6-13(9-33)18(37)34-20-36-35-19(40-20)23(30,31)32)2-5-16(17)39-10-12-3-4-14(21(24,25)26)8-15(12)22(27,28)29/h2-8H,10H2,1H3,(H,34,36,37)/b13-6+ C23H13F9N4O3S 0 Marvin 26.1 7 2026-09-22 +C15641 InChIKey HQFNFOOGGLSBBT-AWNIVKPZSA-N Marvin 26.1 7 2026-09-22 +C15642 SMILE CC(C)c1ccc(\C=N\NC(=O)c2ccc(O)cc2)cc1 C17H18N2O2 0 Marvin 26.1 7 2026-09-22 +C15642 InChI InChI=1S/C17H18N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-12,20H,1-2H3,(H,19,21)/b18-11+ C17H18N2O2 0 Marvin 26.1 7 2026-09-22 +C15642 InChIKey IKPPIUNQWSRCOZ-WOJGMQOQSA-N Marvin 26.1 7 2026-09-22 +C15643 SMILE C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO C22H29FO5 0 Marvin 26.1 7 2026-09-22 +C15643 InChI InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1 C22H29FO5 0 Marvin 26.1 7 2026-09-22 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C35H54N3O28R2 -1 Marvin 26.1 7 2026-09-22 +C15657 SMILE Cc1cccc(C)c1OCC([O-])=N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CC[C@H](C[C@H]1C([O-])=NC(C)(C)C)Sc1ccncc1 C35H45N4O4S -1 Marvin 26.1 7 2026-09-22 +C15657 InChI InChI=1S/C35H46N4O4S/c1-24-10-9-11-25(2)33(24)43-23-32(41)37-29(20-26-12-7-6-8-13-26)31(40)22-39-19-16-28(44-27-14-17-36-18-15-27)21-30(39)34(42)38-35(3,4)5/h6-15,17-18,28-31,40H,16,19-23H2,1-5H3,(H,37,41)(H,38,42)/p-1/t28-,29+,30+,31-/m1/s1 C35H45N4O4S -1 Marvin 26.1 7 2026-09-22 +C15657 InChIKey WVPSCZBMYQIZMS-QNRWOPMTSA-M Marvin 26.1 7 2026-09-22 +C15658 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-22 +C15658 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-22 +C15658 InChIKey HEPUIGACZYVUCD-YZRQSVRMSA-N Marvin 26.1 7 2026-09-22 +C15659 SMILE COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)N=C([O-])O[C@H]1CO[C@H]2OCC[C@@H]12 C28H37N2O8S -1 Marvin 26.1 7 2026-09-22 +C15659 InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/p-1/t23-,24-,25+,26-,27+/m0/s1 C28H37N2O8S -1 Marvin 26.1 7 2026-09-22 +C15659 InChIKey BINXAIIXOUQUKC-UIPNDDLNSA-M Marvin 26.1 7 2026-09-22 +C15660 SMILE CC(C)[C@H]([NH+]=C([O-])N(C)Cc1ccccn1)C([O-])=N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)N=C([O-])[C@@H]([NH+]=C([O-])N(C)Cc1ccccn1)C(C)C C44H56N8O6 -2 Marvin 26.1 7 2026-09-22 +C15660 InChI InChI=1S/C44H58N8O6/c1-29(2)37(49-43(57)51(5)27-33-21-13-15-23-45-33)41(55)47-35(25-31-17-9-7-10-18-31)39(53)40(54)36(26-32-19-11-8-12-20-32)48-42(56)38(30(3)4)50-44(58)52(6)28-34-22-14-16-24-46-34/h7-24,29-30,35-40,53-54H,25-28H2,1-6H3,(H,47,55)(H,48,56)(H,49,57)(H,50,58)/p-2/t35-,36-,37-,38-,39-,40+/m0/s1 C44H56N8O6 -2 Marvin 26.1 7 2026-09-22 +C15660 InChIKey QPVWMQXBTCSLCB-BYAJYZPISA-L Marvin 26.1 7 2026-09-22 +C15661 SMILE CC(C)[C@H](N=C([O-])OCc1ccccn1)C([O-])=N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)N=C([O-])OCc1cccnc1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-22 +C15661 InChI InChI=1S/C37H43N5O6/c1-26(2)34(42-37(46)48-25-30-17-9-10-19-39-30)35(44)41-32(21-28-14-7-4-8-15-28)33(43)22-31(20-27-12-5-3-6-13-27)40-36(45)47-24-29-16-11-18-38-23-29/h3-19,23,26,31-34,43H,20-22,24-25H2,1-2H3,(H,40,45)(H,41,44)(H,42,46)/p-3/t31-,32-,33-,34-/m0/s1 C37H40N5O6 -3 Marvin 26.1 7 2026-09-22 +C15661 InChIKey SSIBMWPFXYSVEK-CUPIEXAXSA-K Marvin 26.1 7 2026-09-22 +C15662 SMILE OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 C35H38N2O5 0 Marvin 26.1 7 2026-09-22 +C15662 InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1 C35H38N2O5 0 Marvin 26.1 7 2026-09-22 +C15662 InChIKey XCVGQMUMMDXKCY-WZJLIZBTSA-N Marvin 26.1 7 2026-09-22 +C15663 SMILE [Cl-].SC(=N)Cc1ccccn1 C7H8ClN2S -1 Marvin 26.1 7 2026-09-22 +C15663 InChI InChI=1S/C7H8N2S.ClH/c8-7(10)5-6-3-1-2-4-9-6;/h1-4H,5H2,(H2,8,10);1H/p-1 C7H8ClN2S -1 Marvin 26.1 7 2026-09-22 +C15663 InChIKey NVUGKLNAYJKCMZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15664 SMILE COc1ccnc(CSc2nc3ccc(cc3[nH]2)C(F)(F)F)c1C C16H14F3N3OS 0 Marvin 26.1 7 2026-09-22 +C15664 InChI InChI=1S/C16H14F3N3OS/c1-9-13(20-6-5-14(9)23-2)8-24-15-21-11-4-3-10(16(17,18)19)7-12(11)22-15/h3-7H,8H2,1-2H3,(H,21,22) C16H14F3N3OS 0 Marvin 26.1 7 2026-09-22 +C15664 InChIKey CEXGUUCQSXKHRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15665 SMILE COc1ccnc(CS(=O)c2nc3cc4c(cc3[nH]2)C(C)(C)C(=O)C4(C)C)c1C C22H25N3O3S 0 Marvin 26.1 7 2026-09-22 +C15665 InChI InChI=1S/C22H25N3O3S/c1-12-17(23-8-7-18(12)28-6)11-29(27)20-24-15-9-13-14(10-16(15)25-20)22(4,5)19(26)21(13,2)3/h7-10H,11H2,1-6H3,(H,24,25) C22H25N3O3S 0 Marvin 26.1 7 2026-09-22 +C15665 InChIKey YBCJDBBYBFMVEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15666 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCCC([O-])=O)C2=O)C([O-])=O C15H15N2O8S -3 Marvin 26.1 7 2026-09-22 +C15666 InChI InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/p-3/t11-,14-/m1/s1 C15H15N2O8S -3 Marvin 26.1 7 2026-09-22 +C15666 InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-K Marvin 26.1 7 2026-09-22 +C15667 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +C15667 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +C15667 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +C15668 SMILE C1CC=NC1 C4H7N 0 Marvin 26.1 7 2026-09-22 +C15668 InChI InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 C4H7N 0 Marvin 26.1 7 2026-09-22 +C15668 InChIKey ZVJHJDDKYZXRJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15669 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(Oc6cc3cc(Oc3ccc1cc3Cl)c6O)c(Cl)c5)NC(=O)[C@H](N)c1ccc(O)c(Oc3cc(O)cc4c3)c1)c1ccc(O)c(c1)-c1c(O[*])cc(O)cc1[C@H](NC2=O)C([O-])=O C66H56Cl2N8O23R -1 Marvin 26.1 7 2026-09-22 +C15670 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 +C15670 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?; C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 +C15670 InChIKey ZZIQSOSBXOSWEE-OKDGQMALSA-M Marvin 26.1 7 2026-09-22 +C15672 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +C15672 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-; C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +C15672 InChIKey NDGWOAYSTQOGFI-KVGORYHISA-L Marvin 26.1 7 2026-09-22 +C15673 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C15673 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-4,7-10H,1H2,(H,12,13)/p-1/t2-,3+,4-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C15673 InChIKey VBUYCZFBVCCYFD-NUNKFHFFSA-M Marvin 26.1 7 2026-09-22 +C15674 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C([O-])=N C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-22 +C15674 InChI InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/p-1/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1 C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-22 +C15674 InChIKey XKTFQMCPGMTBMD-FYHMSGCOSA-M Marvin 26.1 7 2026-09-22 +C15675 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC C26H34N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15675 InChI InChI=1S/C26H34N2O4S2/c1-17(2)10-8-9-11-18(3)25-28-21(16-34-25)26-27-20(15-33-26)12-13-22(30-5)19(4)23(31-6)14-24(29)32-7/h8-19,22H,1-7H3/b10-8+,11-9+,13-12+,23-14+/t18-,19+,22-/m0/s1 C26H34N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15675 InChIKey DGZAJIFGFBNYNY-RRHUCLDSSA-N Marvin 26.1 7 2026-09-22 +C15676 SMILE C[C@@H]1N=C([O-])[C@H]2CCCN2C(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)[NH+]=C([O-])C(C)N=C1[O-] C21H30N4O6 -2 Marvin 26.1 7 2026-09-22 +C15676 InChI 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C37H62NO13 1 Marvin 26.1 7 2026-09-22 +C15680 InChIKey WWIDEZOUVSJVHS-LWQULZAOSA-O Marvin 26.1 7 2026-09-22 +C15681 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C36H60NO11 1 Marvin 26.1 7 2026-09-22 +C15681 InChI InChI=1S/C36H59NO11/c1-10-28-25(19-44-36-34(43-9)32(42)30(40)24(6)46-36)13-11-12-14-27(38)21(3)17-22(4)33(20(2)15-16-29(39)47-28)48-35-31(41)26(37(7)8)18-23(5)45-35/h11-16,20-26,28,30-36,40-42H,10,17-19H2,1-9H3/p+1/b13-11+,14-12+,16-15+/t20-,21+,22-,23+,24+,25+,26-,28+,30+,31+,32+,33+,34+,35-,36+/m0/s1 C36H60NO11 1 Marvin 26.1 7 2026-09-22 +C15681 InChIKey FPIDCOOKEJFXFI-WKUFBULYSA-O Marvin 26.1 7 2026-09-22 +C15682 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C35H58NO11 1 Marvin 26.1 7 2026-09-22 +C15682 InChI InChI=1S/C35H57NO11/c1-9-27-24(18-43-34-32(42)31(41)29(39)23(6)45-34)12-10-11-13-26(37)20(3)16-21(4)33(19(2)14-15-28(38)46-27)47-35-30(40)25(36(7)8)17-22(5)44-35/h10-15,19-25,27,29-35,39-42H,9,16-18H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t19-,20+,21-,22+,23+,24+,25-,27+,29+,30+,31+,32+,33+,34+,35-/m0/s1 C35H58NO11 1 Marvin 26.1 7 2026-09-22 +C15682 InChIKey ORPUAOXOPLNKNG-GEUQSOIWSA-O Marvin 26.1 7 2026-09-22 +C15683 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO C29H48NO7 1 Marvin 26.1 7 2026-09-22 +C15683 InChI InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO7 1 Marvin 26.1 7 2026-09-22 +C15683 InChIKey HREUKRQZLNMEFQ-KMWMHNJKSA-O Marvin 26.1 7 2026-09-22 +C15684 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-22 +C15684 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-22 +C15684 InChIKey XUBWLMQSFCTODE-UCOIGXIWSA-O Marvin 26.1 7 2026-09-22 +C15685 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C21H32O4 0 Marvin 26.1 7 2026-09-22 +C15685 InChI InChI=1S/C21H32O4/c1-6-19-14(2)9-7-8-10-18(22)16(4)13-17(5)21(24)15(3)11-12-20(23)25-19/h7-12,14-17,19,21,24H,6,13H2,1-5H3/b9-7+,10-8+,12-11+/t14-,15-,16+,17-,19+,21+/m0/s1 C21H32O4 0 Marvin 26.1 7 2026-09-22 +C15685 InChIKey OKKXFUWPZCKUST-BLBACJNTSA-N Marvin 26.1 7 2026-09-22 +C15686 SMILE CCCCCCCC1CC([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CC([O-])=O)C([O-])=N[C@H]([C@H](C)O)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@H](CO)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CO)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CC([O-])=O)C(=O)O1 C64H98N11O20 -13 Marvin 26.1 7 2026-09-22 +C15686 InChI InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/p-13/t36-,37-,38-,39?,40+,41+,42-,43+,44+,45-,46+,47+,51-,52-,53+/m0/s1 C64H98N11O20 -13 Marvin 26.1 7 2026-09-22 +C15686 InChIKey HXMCERBOSXQYRH-KSVGBCIHSA-A Marvin 26.1 7 2026-09-22 +C15687 SMILE C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/C[C@@H](OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C([O-])=O)C#N C28H42NO6 -1 Marvin 26.1 7 2026-09-22 +C15687 InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25+,27+/m0/s1 C28H42NO6 -1 Marvin 26.1 7 2026-09-22 +C15687 InChIKey OJCKRNPLOZHAOU-JTHVHBRGSA-M Marvin 26.1 7 2026-09-22 +C15688 SMILE C[NH2+][C@H]1[C@@H](O)C[C@H](O[C@H]2C\C=C(C)\C\C(C)=C\C=C\CC[C@H](C)C\N=C(\O)/C=C/C=C/[C@@H]2C)O[C@@H]1C C30H49N2O4 1 Marvin 26.1 7 2026-09-22 +C15688 InChI InChI=1S/C30H48N2O4/c1-21-12-8-7-9-13-23(3)20-32-28(34)15-11-10-14-24(4)27(17-16-22(2)18-21)36-29-19-26(33)30(31-6)25(5)35-29/h7-8,10-12,14-16,23-27,29-31,33H,9,13,17-20H2,1-6H3,(H,32,34)/p+1/b8-7+,14-10+,15-11+,21-12+,22-16+/t23-,24-,25+,26-,27-,29-,30+/m0/s1 C30H49N2O4 1 Marvin 26.1 7 2026-09-22 +C15688 InChIKey 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InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/p-1/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 C42H69O11 -1 Marvin 26.1 7 2026-09-22 +C15690 InChIKey KQXDHUJYNAXLNZ-XQSDOZFQSA-M Marvin 26.1 7 2026-09-22 +C15691 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-22 +C15691 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-22 +C15691 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C15692 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-22 +C15692 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-22 +C15692 InChIKey HVJQTJPQRUVUKC-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C15693 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-22 +C15693 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-22 +C15693 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-22 +C15694 SMILE C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\c1csc(C)n1 C26H39NO5S 0 Marvin 26.1 7 2026-09-22 +C15694 InChI InChI=1S/C26H39NO5S/c1-16-11-9-7-8-10-12-21(17(2)13-20-15-33-19(4)27-20)32-23(29)14-22(28)26(5,6)25(31)18(3)24(16)30/h8,10,13,15-16,18,21-22,24,28,30H,7,9,11-12,14H2,1-6H3/b10-8-,17-13+/t16-,18+,21-,22-,24-/m0/s1 C26H39NO5S 0 Marvin 26.1 7 2026-09-22 +C15694 InChIKey BEFZAMRWPCMWFJ-QJKGZULSSA-N Marvin 26.1 7 2026-09-22 +C15695 SMILE CN1[C@@H](Cc2ccc(Oc3cc4cc(c3O)-c3ccc5c(C[C@@H](NC(=O)C(=O)c6cc(Cl)c([O-])c(Cl)c6)C([O-])=N[C@H](c6cc(Cl)c(O)c(Cl)c6)C([O-])=[NH+][C@H]4C([O-])=N[C@H](c4cc(Cl)c([O-])c(Cl)c4)C1=O)c[nH]c5c3)cc2)C([O-])=N[C@@H](C([O-])=O)c1ccc(O)cc1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-22 +C15695 InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/p-6/t43-,44+,46-,47-,48-,49-/m1/s1 C61H39Cl6N7O15 -6 Marvin 26.1 7 2026-09-22 +C15695 InChIKey JJGZGELTZPACID-OTLJHNKQSA-H Marvin 26.1 7 2026-09-22 +C15696 SMILE CO[C@@H](\C=C\c1csc(n1)C1CSC(=N1)C(C)=C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15696 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-10,13,15-16H,1,11H2,2-6H3/b8-7+,17-9+/t13-,15?,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15696 InChIKey ANGKCYLBHBLXFP-AXVMNCJNSA-N Marvin 26.1 7 2026-09-22 +C15697 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-22 +C15697 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-22 +C15697 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-22 +C15698 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-22 +C15698 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-22 +C15698 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-22 +C15699 SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +C15699 InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +C15699 InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C15700 SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C15700 InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C15700 InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C15701 SMILE CC(C)C(NC([O-])=[NH+]C(C(C)C)C([O-])=NC1\C=C\CC\[NH+]=C(\O)/C=C/C(N=C1[O-])C(C)C)C([O-])=O C24H37N5O6 -2 Marvin 26.1 7 2026-09-22 +C15701 InChI InChI=1S/C24H39N5O6/c1-13(2)16-10-11-18(30)25-12-8-7-9-17(21(31)26-16)27-22(32)19(14(3)4)28-24(35)29-20(15(5)6)23(33)34/h7,9-11,13-17,19-20H,8,12H2,1-6H3,(H,25,30)(H,26,31)(H,27,32)(H,33,34)(H2,28,29,35)/p-2/b9-7+,11-10+ C24H37N5O6 -2 Marvin 26.1 7 2026-09-22 +C15701 InChIKey RUWSLQOIGKYPEZ-RJECPTDASA-L Marvin 26.1 7 2026-09-22 +C15702 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C C43H64N5O10S -1 Marvin 26.1 7 2026-09-22 +C15702 InChI InChI=1S/C43H65N5O10S/c1-10-27(6)38(46-40(53)34-13-11-12-18-47(34)9)42(54)48(24-57-37(51)19-25(2)3)35(26(4)5)22-36(58-29(8)49)41-45-33(23-59-41)39(52)44-31(20-28(7)43(55)56)21-30-14-16-32(50)17-15-30/h14-17,23,25-28,31,34-36,38,50H,10-13,18-22,24H2,1-9H3,(H,44,52)(H,46,53)(H,55,56)/p-1/t27-,28-,31+,34+,35+,36+,38-/m0/s1 C43H64N5O10S -1 Marvin 26.1 7 2026-09-22 +C15702 InChIKey IBEDDHUHZBDXGB-OEJISELMSA-M Marvin 26.1 7 2026-09-22 +C15703 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccc(O)cc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O10S -1 Marvin 26.1 7 2026-09-22 +C15703 InChI InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)/p-1/t26-,27-,30+,33+,34+,35+,37-/m0/s1 C42H62N5O10S -1 Marvin 26.1 7 2026-09-22 +C15703 InChIKey HWCIETDQUHYHGQ-YHVCZDCZSA-M Marvin 26.1 7 2026-09-22 +C15704 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H]1CCCC[NH+]1C)C(=O)N(COC(=O)CC(C)C)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C C43H64N5O9S -1 Marvin 26.1 7 2026-09-22 +C15704 InChI InChI=1S/C43H65N5O9S/c1-10-28(6)38(46-40(52)34-18-14-15-19-47(34)9)42(53)48(25-56-37(50)20-26(2)3)35(27(4)5)23-36(57-30(8)49)41-45-33(24-58-41)39(51)44-32(21-29(7)43(54)55)22-31-16-12-11-13-17-31/h11-13,16-17,24,26-29,32,34-36,38H,10,14-15,18-23,25H2,1-9H3,(H,44,51)(H,46,52)(H,54,55)/p-1/t28-,29-,32+,34+,35+,36+,38-/m0/s1 C43H64N5O9S -1 Marvin 26.1 7 2026-09-22 +C15704 InChIKey SAJNCFZAPSBQTQ-HZZFHOQESA-M Marvin 26.1 7 2026-09-22 +C15705 SMILE CCCC(=O)OCN([C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(O)=N[C@H](C[C@H](C)C([O-])=O)Cc1ccccc1)C(C)C)C(=O)[C@@H](N=C([O-])[C@H]1CCCC[NH+]1C)[C@@H](C)CC C42H62N5O9S -1 Marvin 26.1 7 2026-09-22 +C15705 InChI InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/p-1/t27-,28-,31+,33+,34+,35+,37-/m0/s1 C42H62N5O9S -1 Marvin 26.1 7 2026-09-22 +C15705 InChIKey SEIXESXDPXDGRK-CAPJTEJHSA-M Marvin 26.1 7 2026-09-22 +C15706 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15706 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-37(44)39(46-8)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39+,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15706 InChIKey IOCQRADVOJDJIS-SGFJDKLNSA-O Marvin 26.1 7 2026-09-22 +C15707 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](O)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15707 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)37(44)38(45-7)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37-,38+,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15707 InChIKey IHGXGNJRCONUAC-WNTSOVQUSA-O Marvin 26.1 7 2026-09-22 +C15708 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15708 InChI InChI=1S/C40H63NO10/c1-9-25-11-10-12-33(51-35-16-15-32(41(5)6)22(3)47-35)21(2)36(43)31-19-29-27(30(31)20-34(42)49-25)14-13-24-17-26(18-28(24)29)50-40-39(46-8)38(45-7)37(44)23(4)48-40/h13-14,19,21-30,32-33,35,37-40,44H,9-12,15-18,20H2,1-8H3/p+1/t21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,32+,33+,35+,37+,38-,39-,40+/m1/s1 C40H64NO10 1 Marvin 26.1 7 2026-09-22 +C15708 InChIKey JVXKZYLRDBNKCL-KXRJSVEISA-O Marvin 26.1 7 2026-09-22 +C15709 SMILE CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@@H](C)C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C=C[C@H]3[C@@H]2CC(=O)O1)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC C39H62NO10 1 Marvin 26.1 7 2026-09-22 +C15709 InChI InChI=1S/C39H61NO10/c1-8-24-10-9-11-32(50-34-15-14-31(40(5)6)21(3)46-34)20(2)35(42)30-18-28-26(29(30)19-33(41)48-24)13-12-23-16-25(17-27(23)28)49-39-38(45-7)37(44)36(43)22(4)47-39/h12-13,18,20-29,31-32,34,36-39,43-44H,8-11,14-17,19H2,1-7H3/p+1/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29+,31+,32+,34+,36+,37-,38-,39+/m1/s1 C39H62NO10 1 Marvin 26.1 7 2026-09-22 +C15709 InChIKey GWXUECNDJTYZFN-PNXRJMMDSA-O Marvin 26.1 7 2026-09-22 +C15710 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-22 +C15710 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-22 +C15710 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-22 +C15711 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +C15711 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +C15711 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-22 +C15712 SMILE CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC C20H26N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15712 InChI InChI=1S/C20H26N2O4S2/c1-12(2)19-22-15(11-28-19)20-21-14(10-27-20)7-8-16(24-4)13(3)17(25-5)9-18(23)26-6/h7-13,16H,1-6H3/b8-7+,17-9+/t13-,16+/m1/s1 C20H26N2O4S2 0 Marvin 26.1 7 2026-09-22 +C15712 InChIKey LRTJMINIVSPVMX-ZVJWTWILSA-N Marvin 26.1 7 2026-09-22 +C15713 SMILE CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](C)[C@@H](\N=C(\O)/C(=C/C)/N(C)C(=O)CC[C@@H](N=C([O-])[C@H]1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-22 +C15713 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 C41H56N8O10 -4 Marvin 26.1 7 2026-09-22 +C15713 InChIKey IXBQSRWSVIBXNC-HSKGSTCASA-J Marvin 26.1 7 2026-09-22 +C15714 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C38H50N6O8 -4 Marvin 26.1 7 2026-09-22 +C15714 InChI InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+/t26-,27-,28+,29-,30-,33-/m0/s1 C38H50N6O8 -4 Marvin 26.1 7 2026-09-22 +C15714 InChIKey BHYCLFCOZPICKT-CNDSVILGSA-J Marvin 26.1 7 2026-09-22 +C15715 SMILE CC\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C39H52N6O8 -4 Marvin 26.1 7 2026-09-22 +C15715 InChI InChI=1S/C39H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33(47)45(7)34-29(6)53-39(52)30(23-24-32(40)46)43-36(49)28(5)41-35(48)27(4)42-37(50)31(25-26(2)3)44-38(34)51/h9-22,26-31,34H,8,23-25H2,1-7H3,(H2,40,46)(H,41,48)(H,42,50)(H,43,49)(H,44,51)/p-4/b10-9+,12-11+,14-13+,16-15+,18-17+,20-19+,22-21+/t27-,28-,29+,30-,31-,34-/m0/s1 C39H52N6O8 -4 Marvin 26.1 7 2026-09-22 +C15715 InChIKey XDRGEWSCPMOTER-NDSCBTMZSA-J Marvin 26.1 7 2026-09-22 +C15716 SMILE C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)N(C)[C@H]1[C@@H](C)OC(=O)[C@H](CCC([O-])=N)[NH+]=C([O-])[C@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N=C1[O-] C40H52N6O8 -4 Marvin 26.1 7 2026-09-22 +C15716 InChI InChI=1S/C40H56N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(48)46(7)35-30(6)54-40(53)31(24-25-33(41)47)44-37(50)29(5)42-36(49)28(4)43-38(51)32(26-27(2)3)45-39(35)52/h8-23,27-32,35H,24-26H2,1-7H3,(H2,41,47)(H,42,49)(H,43,51)(H,44,50)(H,45,52)/p-4/b9-8+,11-10+,13-12+,15-14+,17-16+,19-18+,21-20+,23-22+/t28-,29-,30+,31-,32-,35-/m0/s1 C40H52N6O8 -4 Marvin 26.1 7 2026-09-22 +C15716 InChIKey OPTHDMYHZAOJMC-GHQGPCFMSA-J Marvin 26.1 7 2026-09-22 +C15717 SMILE CC(\C=C\CC\C=C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCC[NH3+] C70H109N2O20 1 Marvin 26.1 7 2026-09-22 +C15717 InChI InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+/t46?,47?,48?,49-,50?,51?,52?,53?,54?,55?,56?,57?,58?,59?,63?,66?,67-,68+,69+,70-/m0/s1 C70H109N2O20 1 Marvin 26.1 7 2026-09-22 +C15717 InChIKey NLVFTSADLUSKGV-TUEZCROESA-O Marvin 26.1 7 2026-09-22 +C15718 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])[C@@H](C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H](CO)N=C([O-])[C@@H]1CC[NH+]=C2N1c1cc(O)c(O)cc1C=C2N=C([O-])CCC([O-])=O C55H76N17O22 -7 Marvin 26.1 7 2026-09-22 +C15718 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,73-74,77-80,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-7/t27-,28-,30+,31+,32+,33+,35-,36-,37+,43+,44+/m1/s1 C55H76N17O22 -7 Marvin 26.1 7 2026-09-22 +C15718 InChIKey CVWNSOHSMMCZJU-YYVBLSOISA-G Marvin 26.1 7 2026-09-22 +C15719 SMILE C[C@@H](O)[C@@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C(=O)N(O)CCC[C@H](N=C([O-])[C@H]([NH3+])CCCN(O)C=O)C([O-])=O C21H38N7O11 -1 Marvin 26.1 7 2026-09-22 +C15719 InChI InChI=1S/C21H39N7O11/c1-13(31)17(25-19(33)15(23)6-3-9-27(38)12-30)20(34)28(39)10-4-7-16(21(35)36)24-18(32)14(22)5-2-8-26(37)11-29/h11-17,31,37-39H,2-10,22-23H2,1H3,(H,24,32)(H,25,33)(H,35,36)/p-1/t13-,14-,15-,16+,17-/m1/s1 C21H38N7O11 -1 Marvin 26.1 7 2026-09-22 +C15719 InChIKey ZPJLQAOTGYKOBJ-OVYGPGRDSA-M Marvin 26.1 7 2026-09-22 +C15720 SMILE CC(C)C1N(C)c2ccc(c3[nH]cc(CC(CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +C15720 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +C15720 InChIKey KISDGNGREAJPQR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15721 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-22 +C15721 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-22 +C15721 InChIKey GULVULFEAVZHHC-IITWSDOJSA-K Marvin 26.1 7 2026-09-22 +C15722 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])[C@@H](COC(=O)C(C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +C15722 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27?,28?,35-,36-,37?,38?,39?,40?,51?/m1/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +C15722 InChIKey AUJXLBOHYWTPFV-MXGHYKICSA-K Marvin 26.1 7 2026-09-22 +C15723 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-22 +C15723 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16+/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-22 +C15723 InChIKey TZHROWIOAVYSMP-DOPKCXIESA-H Marvin 26.1 7 2026-09-22 +C15724 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-22 +C15724 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19+/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-22 +C15724 InChIKey OYHPNVXZUBWKJE-ZYAMHZMNSA-H Marvin 26.1 7 2026-09-22 +C15725 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C\[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-22 +C15725 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19+/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-22 +C15725 InChIKey IFBHVTFUCLENGH-BRCHQKTHSA-H Marvin 26.1 7 2026-09-22 +C15726 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-22 +C15726 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-22 +C15726 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-22 +C15727 SMILE CSCC1N(C)C(=O)C2CSSCC(N(C)C(=O)CN=C([O-])C(CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C(CSC)C(=O)SCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-22 +C15727 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-22 +C15727 InChIKey UPGGKUQISSWRJJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15728 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC C49H71NO12 0 Marvin 26.1 7 2026-09-22 +C15728 InChI InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49+/m1/s1 C49H71NO12 0 Marvin 26.1 7 2026-09-22 +C15728 InChIKey OVMUGRSUGHRYEC-VJDNGFIESA-N Marvin 26.1 7 2026-09-22 +C15729 SMILE CO[C@H]1[C@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)O[C@H](C)[C@@H](O)[C@@H]1OC C48H69NO12 0 Marvin 26.1 7 2026-09-22 +C15729 InChI InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1 C48H69NO12 0 Marvin 26.1 7 2026-09-22 +C15729 InChIKey FWDYAUGDLMQNBQ-XZXGPIRGSA-N Marvin 26.1 7 2026-09-22 +C15730 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C47H67NO12 0 Marvin 26.1 7 2026-09-22 +C15730 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43+,44-,45?,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-22 +C15730 InChIKey OTUVKXUFJAKVNU-VWWXXOFZSA-N Marvin 26.1 7 2026-09-22 +C15731 SMILE CO[C@H]1[C@H](O)[C@@H](C)O[C@@H](OC2\C=C/C=Cc3coc(n3)C(C)C(O)CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C2C)C(C)C(O)CC(C)O)[C@@H]1O C47H67NO12 0 Marvin 26.1 7 2026-09-22 +C15731 InChI InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1 C47H67NO12 0 Marvin 26.1 7 2026-09-22 +C15731 InChIKey HWGRMPUVMIHVLL-ZGHACMAFSA-N Marvin 26.1 7 2026-09-22 +C15732 SMILE CC(O)CC(O)C(C)C1OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)\C=C/C=Cc2coc(n2)C(C)C(O)CC(O)\C=C\C=C\C=C/C1C C46H65NO12 0 Marvin 26.1 7 2026-09-22 +C15732 InChI InChI=1S/C46H65NO12/c1-28-18-12-8-11-15-23-40(52)59-44(32(5)37(50)25-31(4)48)29(2)19-13-9-10-14-21-36(49)26-38(51)33(6)45-47-35(27-56-45)20-16-17-22-39(30(3)24-28)58-46-43(55)42(54)41(53)34(7)57-46/h8-24,27,29-34,36-39,41-44,46,48-51,53-55H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29?,30?,31?,32?,33?,34-,36?,37?,38?,39?,41-,42+,43-,44?,46+/m1/s1 C46H65NO12 0 Marvin 26.1 7 2026-09-22 +C15732 InChIKey UMUMBLZPRQHELQ-JMZWMVLASA-N Marvin 26.1 7 2026-09-22 +C15733 SMILE COC1CC(O)\C=C\C=C\C=C/C(C)C(OC(=O)\C=C/C=C/C=C\C(\C)=C\C(C)C(O)\C=C/C=Cc2coc(n2)C1C)C(C)C(O)CC(C)O C41H57NO8 0 Marvin 26.1 7 2026-09-22 +C15733 InChI InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+ C41H57NO8 0 Marvin 26.1 7 2026-09-22 +C15733 InChIKey ATQKOUYCGKRYRF-GDDXYXLTSA-N Marvin 26.1 7 2026-09-22 +C15734 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15734 InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15734 InChIKey ZGJIVWQOEHQWLW-SWTUTNCKSA-J Marvin 26.1 7 2026-09-22 +C15735 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15735 InChI InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15735 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-22 +C15736 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15736 InChI InChI=1S/C38H48N8O6S2/c1-8-19(4)28-36-46-30(22(7)52-36)34(50)41-25(15-23-12-10-9-11-13-23)38-43-26(17-54-38)31(47)40-24(14-18(2)3)35-45-29(21(6)51-35)33(49)39-20(5)37-42-27(16-53-37)32(48)44-28/h9-13,16-22,24-25,28-30H,8,14-15H2,1-7H3,(H,39,49)(H,40,47)(H,41,50)(H,44,48)/p-4/t19-,20+,21+,22+,24-,25+,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15736 InChIKey FDAPKNJHIHKHDM-XGKKPBRYSA-J Marvin 26.1 7 2026-09-22 +C15737 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15737 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15737 InChIKey HZUISCIYFHWTKA-WLCQTKGUSA-J Marvin 26.1 7 2026-09-22 +C15738 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)[C@@H](C)CC)C(C)C C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15738 InChI InChI=1S/C36H52N8O6S2/c1-11-17(7)25-33-43-27(19(9)49-33)31(47)39-24(16(5)6)36-38-22(14-52-36)30(46)42-26(18(8)12-2)34-44-28(20(10)50-34)32(48)40-23(15(3)4)35-37-21(13-51-35)29(45)41-25/h13-20,23-28H,11-12H2,1-10H3,(H,39,47)(H,40,48)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20+,23+,24+,25-,26-,27-,28-/m0/s1 C36H48N8O6S2 -4 Marvin 26.1 7 2026-09-22 +C15738 InChIKey QBRRPBPLIGDANJ-AXCFFLBZSA-J Marvin 26.1 7 2026-09-22 +C15739 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-22 +C15739 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-22 +C15739 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-22 +C15740 SMILE CC(C)[C@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C1=O)C(C)C)C(C)C C33H57N3O9 0 Marvin 26.1 7 2026-09-22 +C15740 InChI InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25+,26+,27+/m0/s1 C33H57N3O9 0 Marvin 26.1 7 2026-09-22 +C15740 InChIKey MIZMDSVSLSIMSC-VYLWARHZSA-N Marvin 26.1 7 2026-09-22 +C15741 SMILE COC1N=C(O)c2nc(oc2C)\C(=C\C(C)O)\N=C([O-])/C(N=C([O-])c2csc(n2)-c2ccc(nc2-c2nc(oc2C)C(=C)N=C([O-])C(=C)N=C(O)c2nc(oc2C)\C(=C\C)\N=C([O-])/c2csc1n2)C(=O)NC(=C)C([O-])=NC(=C)C([O-])=NC(=C)C([O-])=N)C(C)O C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-22 +C15741 InChI InChI=1S/C55H54N16O16S2/c1-13-30-51-69-37(27(10)86-51)48(82)60-23(6)43(77)61-24(7)50-68-36(26(9)85-50)39-29(14-15-31(62-39)44(78)59-22(5)42(76)58-21(4)41(75)57-20(3)40(56)74)54-65-34(17-88-54)46(80)67-35(25(8)73)47(81)64-32(16-19(2)72)52-70-38(28(11)87-52)49(83)71-53(84-12)55-66-33(18-89-55)45(79)63-30/h13-19,25,35,53,72-73H,3-7H2,1-2,8-12H3,(H2,56,74)(H,57,75)(H,58,76)(H,59,78)(H,60,82)(H,61,77)(H,63,79)(H,64,81)(H,67,80)(H,71,83)/p-7/b30-13-,32-16- C55H47N16O16S2 -7 Marvin 26.1 7 2026-09-22 +C15741 InChIKey AGPXPIZWMMLJPG-CBZXLTCLSA-G Marvin 26.1 7 2026-09-22 +C15742 SMILE CCCCCC([O-])=NC(CC([O-])=O)C([O-])=NC1C(C)OC(=O)C(N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C1[O-])C2=O)C(C)C C46H67N10O12 -5 Marvin 26.1 7 2026-09-22 +C15742 InChI InChI=1S/C46H72N10O12/c1-8-9-11-18-34(57)50-31(24-36(59)60)40(62)54-38-27(6)68-45(67)37(26(4)5)53-41(63)32(23-28-15-12-10-13-16-28)55(7)44(66)33(22-25(2)3)56-35(58)20-19-30(43(56)65)52-39(61)29(51-42(38)64)17-14-21-49-46(47)48/h10,12-13,15-16,25-27,29-33,35,37-38,58H,8-9,11,14,17-24H2,1-7H3,(H,50,57)(H,51,64)(H,52,61)(H,53,63)(H,54,62)(H,59,60)(H4,47,48,49)/p-5 C46H67N10O12 -5 Marvin 26.1 7 2026-09-22 +C15742 InChIKey XKZZUWLVOGBTLH-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +C15743 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)CC)N2C(O)CCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(N=C([O-])C(O)COS([O-])(=O)=O)C(C)OC1=O)C2=O C40H59N9O14S -4 Marvin 26.1 7 2026-09-22 +C15743 InChI InChI=1S/C40H63N9O14S/c1-7-21(3)30-39(58)63-23(5)31(47-35(54)28(50)20-62-64(59,60)61)36(55)44-25(15-12-18-43-40(41)42)33(52)45-26-16-17-29(51)49(37(26)56)32(22(4)8-2)38(57)48(6)27(34(53)46-30)19-24-13-10-9-11-14-24/h9-11,13-14,21-23,25-32,50-51H,7-8,12,15-20H2,1-6H3,(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H4,41,42,43)(H,59,60,61)/p-4 C40H59N9O14S -4 Marvin 26.1 7 2026-09-22 +C15743 InChIKey LQLBUPVHKUILGJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C15744 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-22 +C15744 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-22 +C15744 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-22 +C15745 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-22 +C15745 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-22 +C15745 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-22 +C15746 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-22 +C15746 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-22 +C15746 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-22 +C15747 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-22 +C15747 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-22 +C15747 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C15748 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-22 +C15748 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-22 +C15748 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-22 +C15749 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-22 +C15749 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-22 +C15749 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C15750 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-22 +C15750 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-22 +C15750 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-22 +C15751 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=NC1C(O)C(O)C(Nc2ncnc3[nH]cnc23)OC1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +C15751 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2 C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +C15751 InChIKey YBZRLMLGUBIIDN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15752 SMILE CC1OC(OC2CC=C(CCC=C)CCC=CC(O)C(C)C(O)C(C)\C=C\C=C\C=C\C=CC=CCCC(=O)OC(CC(O)CC(O)CC(O)CC=CC(O)CC(O)CC(O)CC(=O)C2C)\C=C\CC(O)\C=C\CC(O)CCC[NH3+])C(O)C(O)C1O C67H108NO18 1 Marvin 26.1 7 2026-09-22 +C15752 InChI InChI=1S/C67H107NO18/c1-6-7-25-49-26-18-19-34-59(77)47(4)63(80)45(2)24-16-14-12-10-8-9-11-13-15-17-35-62(79)85-58(33-22-29-50(69)27-20-28-51(70)32-23-38-68)43-56(75)41-54(73)39-52(71)30-21-31-53(72)40-55(74)42-57(76)44-60(78)46(3)61(37-36-49)86-67-66(83)65(82)64(81)48(5)84-67/h6,8-16,19-22,24,27,31,33-34,36,45-48,50-59,61,63-67,69-77,80-83H,1,7,17-18,23,25-26,28-30,32,35,37-44,68H2,2-5H3/p+1/b10-8+,11-9+,14-12+,15-13+,24-16+,27-20+,31-21+,33-22+,34-19+,49-36- C67H108NO18 1 Marvin 26.1 7 2026-09-22 +C15752 InChIKey YUGKVAOWNQMSPU-UAGSSESZSA-O Marvin 26.1 7 2026-09-22 +C15753 SMILE CO[C@H]1\C=C\[C@@](C)(O)CCC(=O)O[C@H](C)[C@@H](C)CC\C=C1/C C18H30O4 0 Marvin 26.1 7 2026-09-22 +C15753 InChI InChI=1S/C18H30O4/c1-13-7-6-8-14(2)16(21-5)9-11-18(4,20)12-10-17(19)22-15(13)3/h8-9,11,13,15-16,20H,6-7,10,12H2,1-5H3/b11-9+,14-8+/t13-,15+,16-,18+/m0/s1 C18H30O4 0 Marvin 26.1 7 2026-09-22 +C15753 InChIKey XIHUXEHAQPSMTF-SIMDOIPESA-N Marvin 26.1 7 2026-09-22 +C15754 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +C15754 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +C15754 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-22 +C15755 SMILE CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2O)[NH+](C)C)C(C)CC(C)C(=O)CCC1(C)O C28H50NO8 1 Marvin 26.1 7 2026-09-22 +C15755 InChI InChI=1S/C28H49NO8/c1-10-22-28(7,34)12-11-21(30)15(2)13-16(3)25(18(5)23(31)19(6)26(33)36-22)37-27-24(32)20(29(8)9)14-17(4)35-27/h15-20,22,24-25,27,32,34H,10-14H2,1-9H3/p+1 C28H50NO8 1 Marvin 26.1 7 2026-09-22 +C15755 InChIKey PZIAAMUMLHGAFI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C15756 SMILE CCCC1OC(=O)C(C)CC(C)CCCCC(=O)CCCC(CC)\C=C\C=C(COC)\CCC(O)C(O)CC(O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-22 +C15756 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16- C35H60NO8 -1 Marvin 26.1 7 2026-09-22 +C15756 InChIKey VQWNGCSUNKJFLW-ACPVBGRSSA-M Marvin 26.1 7 2026-09-22 +C15757 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC1=O)C(C)C)C(C)C)C(C)C C34H59N3O9 0 Marvin 26.1 7 2026-09-22 +C15757 InChI InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1 C34H59N3O9 0 Marvin 26.1 7 2026-09-22 +C15757 InChIKey PKDCQKBQAKLZBD-SCUYQTRWSA-N Marvin 26.1 7 2026-09-22 +C15758 SMILE C[C@@H]1[C@H]2C[C@H](O)\C=C\C(\C)=C\C[C@H](O)\C=C\C(\C)=C\[C@@H](NC(=O)C(C)=O)[C@](C)(C(=O)O2)C1=O C25H33NO7 0 Marvin 26.1 7 2026-09-22 +C15758 InChI InChI=1S/C25H33NO7/c1-14-6-9-18(28)10-8-15(2)12-21(26-23(31)17(4)27)25(5)22(30)16(3)20(33-24(25)32)13-19(29)11-7-14/h6-8,10-12,16,18-21,28-29H,9,13H2,1-5H3,(H,26,31)/b10-8+,11-7+,14-6+,15-12+/t16-,18+,19-,20-,21-,25+/m1/s1 C25H33NO7 0 Marvin 26.1 7 2026-09-22 +C15758 InChIKey ATDILMLBOZKFGI-JUTMVFGESA-N Marvin 26.1 7 2026-09-22 +C15759 SMILE CC1OC1C1OC1(C)C1=CC(=O)c2c(C)cc3C(=O)c4c(cc(C5CC(C)(C(O)C(C)O5)[NH+](C)C)c(O)c4C(=O)c3c2O1)C1CC(C(O)C(C)O1)[NH+](C)C C41H52N2O11 2 Marvin 26.1 7 2026-09-22 +C15759 InChI InChI=1S/C41H50N2O11/c1-16-11-22-30(37-28(16)24(44)14-27(53-37)41(6)39(54-41)36-18(3)52-36)35(48)31-29(34(22)47)20(25-13-23(42(7)8)32(45)17(2)50-25)12-21(33(31)46)26-15-40(5,43(9)10)38(49)19(4)51-26/h11-12,14,17-19,23,25-26,32,36,38-39,45-46,49H,13,15H2,1-10H3/p+2 C41H52N2O11 2 Marvin 26.1 7 2026-09-22 +C15759 InChIKey RZOFHOWMWMTHDX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C15760 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-22 +C15760 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-22 +C15760 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-22 +C15761 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)C(OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-22 +C15761 InChI InChI=1S/C46H75NO14/c1-13-16-34-28(7)37(58-38-22-33(48)43(31(10)57-38)60-45(47)53)23-46(54,61-34)30(9)41(51)29(8)42-35(55-11)18-15-17-24(3)19-26(5)39(49)32(14-2)40(50)27(6)20-25(4)21-36(56-12)44(52)59-42/h13,15-18,20-21,26-35,37-43,48-51,54H,14,19,22-23H2,1-12H3,(H2,47,53)/p-1/b16-13+,18-15+,24-17+,25-20+,36-21-/t26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,37-,38+,39+,40-,41-,42?,43-,46-/m1/s1 C46H74NO14 -1 Marvin 26.1 7 2026-09-22 +C15761 InChIKey DJZCTUVALDDONK-KEMKSNTNSA-M Marvin 26.1 7 2026-09-22 +C15762 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\C(CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-22 +C15762 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27?,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-22 +C15762 InChIKey YWUNVHXKGMPHDM-PZFGWAPWSA-M Marvin 26.1 7 2026-09-22 +C15763 SMILE CC1CC11N(C)C(=O)C2CSSCC(N(C)C(=O)C(C)N=C([O-])C(COC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C([O-])=NC(C)C(=O)N2C C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-22 +C15763 InChI InChI=1S/C52H60N10O14S2/c1-25-19-51(25)49(73)75-21-33(57-43(67)39-37(63)17-29-13-9-11-15-31(29)55-39)41(65)53-28(4)46(70)60(6)36-24-78-77-23-35(47(71)61(51)7)59(5)45(69)27(3)54-42(66)34(22-76-50(74)52(20-26(52)2)62(8)48(36)72)58-44(68)40-38(64)18-30-14-10-12-16-32(30)56-40/h9-18,25-28,33-36,63-64H,19-24H2,1-8H3,(H,53,65)(H,54,66)(H,57,67)(H,58,68)/p-2 C52H58N10O14S2 -2 Marvin 26.1 7 2026-09-22 +C15763 InChIKey LWKICZFLUHYJAT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15764 SMILE CSC1SCC2N(C)C(=O)C(C)N=C([O-])C(COC(=O)C3(CC3C)N(C)C(=O)C1N(C)C(=O)C(C)N=C([O-])C(COC(=O)C1(CC1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-22 +C15764 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-22 +C15764 InChIKey HBQDLHJADJTNRK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15765 SMILE CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C([O-])=O C12H15O3 -1 Marvin 26.1 7 2026-09-22 +C15765 InChI InChI=1S/C12H16O3/c1-2-7-5-9-8(3-4-11(9)13)10(6-7)12(14)15/h6-9H,2-5H2,1H3,(H,14,15)/p-1/t7-,8+,9+/m1/s1 C12H15O3 -1 Marvin 26.1 7 2026-09-22 +C15765 InChIKey ONMAUQRMJXNSCG-VGMNWLOBSA-M Marvin 26.1 7 2026-09-22 +C15766 SMILE CCC(O)C(C)C(O)CC(O)C(O)\C=C(/C)CC(C)C1CC(O)C(C)\C=C\C=C\CC(C)C(=O)CC2CCC(C)C(O)(C\C=C(\C)/C=C(C)/C(O)C(=O)\C=C(C)\C(=O)O1)O2 C48H76O12 0 Marvin 26.1 7 2026-09-22 +C15766 InChI InChI=1S/C48H76O12/c1-11-38(49)36(10)41(52)26-43(54)42(53)23-29(3)22-32(6)45-27-40(51)31(5)16-14-12-13-15-30(4)39(50)25-37-18-17-35(9)48(58,60-37)20-19-28(2)21-33(7)46(56)44(55)24-34(8)47(57)59-45/h12-14,16,19,21,23-24,30-32,35-38,40-43,45-46,49,51-54,56,58H,11,15,17-18,20,22,25-27H2,1-10H3/b13-12+,16-14+,28-19-,29-23+,33-21+,34-24+ C48H76O12 0 Marvin 26.1 7 2026-09-22 +C15766 InChIKey GQHNSYURZJAIPC-IFGCVEQJSA-N Marvin 26.1 7 2026-09-22 +C15767 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C15767 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +C15767 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C15768 SMILE COc1ccc2N(O)C(=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +C15768 InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14+,15-/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +C15768 InChIKey WTGXAWKVZMQEDA-XFWGRBSCSA-N Marvin 26.1 7 2026-09-22 +C15769 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C15769 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-22 +C15769 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15770 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-22 +C15770 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-22 +C15770 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15771 SMILE OC1Oc2cc(O)ccc2N(O)C1=O C8H7NO5 0 Marvin 26.1 7 2026-09-22 +C15771 InChI InChI=1S/C8H7NO5/c10-4-1-2-5-6(3-4)14-8(12)7(11)9(5)13/h1-3,8,10,12-13H C8H7NO5 0 Marvin 26.1 7 2026-09-22 +C15771 InChIKey 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InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21+,22+,23-,24?,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-22 +C15798 InChIKey ZHZKWZJLUNXOSN-XMGFXUDASA-N Marvin 26.1 7 2026-09-22 +C15799 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-22 +C15799 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-22 +C15799 InChIKey WPHVOXMMNSLJSF-ZMTLGMMZSA-N Marvin 26.1 7 2026-09-22 +C15800 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-22 +C15800 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +C15800 InChIKey URNVSZVQLKHKDE-JSAMJCSDSA-N Marvin 26.1 7 2026-09-22 +C15801 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-22 +C15801 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-22 +C15801 InChIKey WPHVOXMMNSLJSF-ZWMDRRGSSA-N Marvin 26.1 7 2026-09-22 +C15802 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +C15802 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21?,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +C15802 InChIKey VXBLCLVRWCLEOX-GSAYFKJJSA-N Marvin 26.1 7 2026-09-22 +C15803 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-22 +C15803 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19?,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-22 +C15803 InChIKey CVXIEYXJQSRIAC-NVHAJTKRSA-N Marvin 26.1 7 2026-09-22 +C15808 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +C15808 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21?,22?,24-,25+,27-,28-,29+/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +C15808 InChIKey MYWAIWDQTCHPTH-YCIQJMEESA-M Marvin 26.1 7 2026-09-22 +C15809 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-22 +C15809 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-22 +C15809 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15811 SMILE SC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2R2S 0 Marvin 26.1 7 2026-09-22 +C15812 SMILE SSC[C@H](NC([*])=O)C(=O)N[*] C4H6N2O2R2S2 0 Marvin 26.1 7 2026-09-22 +C15816 SMILE C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-22 +C15816 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23+,24?,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +C15816 InChIKey DBPZYKHQDWKORQ-PHTXCTJVSA-N Marvin 26.1 7 2026-09-22 +C15817 SMILE [Fe++].CC(SC[C@H]([NH3+])C([O-])=O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)SC[C@H]([NH3+])C([O-])=O C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-22 +C15817 InChI InChI=1S/C40H48N6O8S2.Fe/c1-17-23(7-9-35(47)48)31-14-32-24(8-10-36(49)50)18(2)28(44-32)12-33-38(22(6)56-16-26(42)40(53)54)20(4)30(46-33)13-34-37(21(5)55-15-25(41)39(51)52)19(3)29(45-34)11-27(17)43-31;/h11-14,21-22,25-26,43,45H,7-10,15-16,41-42H2,1-6H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54);/q;+2/p-2/b27-11-,28-12-,29-11-,30-13-,31-14-,32-14-,33-12-,34-13-;/t21?,22?,25-,26-;/m0./s1 C40H46FeN6O8S2 0 Marvin 26.1 7 2026-09-22 +C15817 InChIKey HKXMBEMXHPNHCZ-KARXENAMSA-L Marvin 26.1 7 2026-09-22 +C15818 SMILE CCC(=O)C[C@H](O)[C@H](CCCC[C@@H](O)c1ccccc1)OC C18H28O4 0 Marvin 26.1 7 2026-09-22 +C15818 InChI InChI=1S/C18H28O4/c1-3-15(19)13-17(21)18(22-2)12-8-7-11-16(20)14-9-5-4-6-10-14/h4-6,9-10,16-18,20-21H,3,7-8,11-13H2,1-2H3/t16-,17+,18+/m1/s1 C18H28O4 0 Marvin 26.1 7 2026-09-22 +C15818 InChIKey OJOVKWRNDCVECM-SQNIBIBYSA-N Marvin 26.1 7 2026-09-22 +C15819 SMILE [Na+].CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-22 +C15819 InChI InChI=1S/C56H71N9O23S.Na/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76;/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85);/q;+1/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+;/m0./s1 C56H65N9NaO23S -5 Marvin 26.1 7 2026-09-22 +C15819 InChIKey KOOAFHGJVIVFMZ-WZPXRXMFSA-H Marvin 26.1 7 2026-09-22 +C15820 SMILE N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O[*])[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3ccc(O)c(c3)-c3c(O[*])cc(O)cc3[C@H](NC7=O)C([O-])=O)c5O[*])c(Cl)c4)NC1=O)c2 C58H41Cl2N7O18R3 -1 Marvin 26.1 7 2026-09-22 +C15821 SMILE CCC[C@@H]1C\C=C\C=C\C=C\C=C\[C@@H](C[C@@H]2O[C@@](O)(C[C@H](O)[C@H]2C([O-])=O)C[C@@H](O)CCCC(=O)C[C@@H](O)[C@H](CC)C(=O)O1)O[C@@H]1O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]1O C39H61NO14 0 Marvin 26.1 7 2026-09-22 +C15821 InChI InChI=1S/C39H61NO14/c1-4-14-26-17-11-9-7-6-8-10-12-18-27(53-38-35(46)33(40)34(45)23(3)51-38)20-31-32(36(47)48)30(44)22-39(50,54-31)21-25(42)16-13-15-24(41)19-29(43)28(5-2)37(49)52-26/h6-12,18,23,25-35,38,42-46,50H,4-5,13-17,19-22,40H2,1-3H3,(H,47,48)/b7-6+,10-8+,11-9+,18-12+/t23-,25+,26-,27+,28+,29-,30+,31+,32-,33+,34-,35+,38+,39-/m1/s1 C39H61NO14 0 Marvin 26.1 7 2026-09-22 +C15821 InChIKey AWGBZRVEGDNLDZ-JCUCCFEFSA-N Marvin 26.1 7 2026-09-22 +C15822 SMILE CC[C@H]1[C@H](O)CC(=O)CCC[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC1=O)O2)C([O-])=O C37H57NO14 0 Marvin 26.1 7 2026-09-22 +C15822 InChI InChI=1S/C37H57NO14/c1-4-26-27(41)17-23(39)14-12-15-24(40)19-37(48)20-28(42)30(34(45)46)29(52-37)18-25(51-36-33(44)31(38)32(43)22(3)50-36)16-11-9-7-5-6-8-10-13-21(2)49-35(26)47/h5-11,16,21-22,24-33,36,40-44,48H,4,12-15,17-20,38H2,1-3H3,(H,45,46)/b6-5+,9-7+,10-8+,16-11+/t21-,22-,24+,25+,26+,27-,28+,29+,30-,31+,32-,33+,36+,37-/m1/s1 C37H57NO14 0 Marvin 26.1 7 2026-09-22 +C15822 InChIKey WENZSKRHIWIHNO-GWEXXVLASA-N Marvin 26.1 7 2026-09-22 +C15823 SMILE CO[C@H]1CC\C=C(/C)\C(\[O-])=[NH+]/c2cc(O)cc(C[C@@H](C)C[C@H](OC)[C@H](O)C(C)\C=C(C)\[C@@H]1O)c2 C27H41NO6 0 Marvin 26.1 7 2026-09-22 +C15823 InChI InChI=1S/C27H41NO6/c1-16-10-20-13-21(15-22(29)14-20)28-27(32)17(2)8-7-9-23(33-5)25(30)18(3)12-19(4)26(31)24(11-16)34-6/h8,12-16,19,23-26,29-31H,7,9-11H2,1-6H3,(H,28,32)/b17-8+,18-12+/t16-,19?,23+,24+,25+,26-/m1/s1 C27H41NO6 0 Marvin 26.1 7 2026-09-22 +C15823 InChIKey JUHXUUXMSBXUJZ-ISVCGJASSA-N Marvin 26.1 7 2026-09-22 +C15824 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CC(=O)OCC1=C(N2[C@H](SC1)[C@](N=C[O-])(N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C32H47N11O13S -4 Marvin 26.1 7 2026-09-22 +C15824 InChI InChI=1S/C32H51N11O13S/c1-14(33)24(48)39-15(2)25(49)40-16(3)26(50)41-19(7-5-9-37-31(35)36)20(45)10-22(47)56-11-17-12-57-30-32(38-13-44,29(55)43(30)23(17)28(53)54)42-21(46)8-4-6-18(34)27(51)52/h13-16,18-20,30,45H,4-12,33-34H2,1-3H3,(H,38,44)(H,39,48)(H,40,49)(H,41,50)(H,42,46)(H,51,52)(H,53,54)(H4,35,36,37)/p-4/t14-,15-,16-,18+,19-,20+,30+,32+/m0/s1 C32H47N11O13S -4 Marvin 26.1 7 2026-09-22 +C15824 InChIKey BGRDGTOTEZBYJX-LNMVFDGZSA-J Marvin 26.1 7 2026-09-22 +C15834 SMILE CC[C@H]([C@@H]1O[C@@H]([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)[C@H]2O[C@@]3(O[C@@]4(CC[C@](C)(O4)[C@H]4CC[C@](O)(CC)[C@H](C)O4)C(=O)C=C3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C)C([O-])=O C43H69O11 -1 Marvin 26.1 7 2026-09-22 +C15834 InChI InChI=1S/C43H70O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-31,33-34,36-38,45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/p-1/t23-,24-,25-,26+,27-,28-,29-,30-,31+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1 C43H69O11 -1 Marvin 26.1 7 2026-09-22 +C15834 InChIKey FBLJTCGAXDPRJH-BEXJWCDGSA-M Marvin 26.1 7 2026-09-22 +C15842 SMILE CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\C=C(/C)\C=C\C=C\C=C\C=C\C(=O)C1=C([O-])C(CCC([O-])=O)N(C)C1=O C32H43NO9 -2 Marvin 26.1 7 2026-09-22 +C15842 InChI InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)33(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/p-2/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+,27+,29-,31?/m1/s1 C32H43NO9 -2 Marvin 26.1 7 2026-09-22 +C15842 InChIKey ALLWPCYJUTZQBK-JGYQNBBASA-L Marvin 26.1 7 2026-09-22 +C15844 SMILE CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1OC1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1 C54H88O18 0 Marvin 26.1 7 2026-09-22 +C15844 InChI InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46?,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1 C54H88O18 0 Marvin 26.1 7 2026-09-22 +C15844 InChIKey OSERMIPXNLXAPD-FDPFXLBOSA-N Marvin 26.1 7 2026-09-22 +C15846 SMILE CO[C@H]1\C=C\CC\C=C\C(=O)O[C@H]([C@@H](C)[C@@H]1O)C(\C)=C\[C@H](C)C(=O)CCCC1CC([O-])=NC(=O)C1 C27H38NO7 -1 Marvin 26.1 7 2026-09-22 +C15846 InChI InChI=1S/C27H39NO7/c1-17(21(29)11-9-10-20-15-23(30)28-24(31)16-20)14-18(2)27-19(3)26(33)22(34-4)12-7-5-6-8-13-25(32)35-27/h7-8,12-14,17,19-20,22,26-27,33H,5-6,9-11,15-16H2,1-4H3,(H,28,30,31)/p-1/b12-7+,13-8+,18-14+/t17-,19-,22-,26-,27-/m0/s1 C27H38NO7 -1 Marvin 26.1 7 2026-09-22 +C15846 InChIKey TYTDEHCAAKKYOG-FEJRZXFSSA-M Marvin 26.1 7 2026-09-22 +C15847 SMILE CC[C@@H]1O[C@H](CC[C@@]1(C)O)[C@]1(C)C[C@@H](C)[C@@](O)(O1)[C@]1(C)CC[C@H](O1)[C@@H](O)[C@]1(O)O[C@H](C[C@@]2(O)O[C@H](CC[C@@H]2C)[C@@H](C)[C@H](O)C[C@H]2CC[C@H](C)[C@H](O2)[C@@H](C)C([O-])=O)[C@@H](C)C[C@H]1C C47H81O14 -1 Marvin 26.1 7 2026-09-22 +C15847 InChI InChI=1S/C47H82O14/c1-12-37-42(9,52)19-18-38(57-37)43(10)23-29(6)47(55,61-43)44(11)20-17-35(58-44)40(49)46(54)28(5)21-26(3)36(60-46)24-45(53)27(4)14-16-34(59-45)30(7)33(48)22-32-15-13-25(2)39(56-32)31(8)41(50)51/h25-40,48-49,52-55H,12-24H2,1-11H3,(H,50,51)/p-1/t25-,26-,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,42+,43-,44-,45+,46+,47+/m0/s1 C47H81O14 -1 Marvin 26.1 7 2026-09-22 +C15847 InChIKey XSBSGLXIQBCTKN-SARHNJKISA-M Marvin 26.1 7 2026-09-22 +C15850 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +C15850 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +C15850 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-22 +C15853 SMILE [NH3+]CCC\C=[NH+]\CCC[NH3+] C7H20N3 3 Marvin 26.1 7 2026-09-22 +C15853 InChI InChI=1S/C7H17N3/c8-4-1-2-6-10-7-3-5-9/h6H,1-5,7-9H2/p+3/b10-6+ C7H20N3 3 Marvin 26.1 7 2026-09-22 +C15853 InChIKey YAVLYBVKPXLZEQ-UXBLZVDNSA-Q Marvin 26.1 7 2026-09-22 +C15854 SMILE [NH3+]CCC\C=[NH+]\CCCC[C@H](NC([*])=O)C(=O)N[*] C11H22N4O2R2 2 Marvin 26.1 7 2026-09-22 +C15857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-22 +C15857 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H60 0 Marvin 26.1 7 2026-09-22 +C15857 InChIKey BIWLELKAFXRPDE-ZURBLSRNSA-N Marvin 26.1 7 2026-09-22 +C15858 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +C15858 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18-,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H56 0 Marvin 26.1 7 2026-09-22 +C15858 InChIKey OAIJSZIZWZSQBC-BYUNHUQQSA-N Marvin 26.1 7 2026-09-22 +C15859 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H58O 0 Marvin 26.1 7 2026-09-22 +C15859 InChI InChI=1S/C40H58O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-15,18-25,28-29,41H,16-17,26-27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H58O 0 Marvin 26.1 7 2026-09-22 +C15859 InChIKey DROCAXVXABCPBS-BXJPXMKJSA-N Marvin 26.1 7 2026-09-22 +C15860 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +C15860 InChI InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H56O 0 Marvin 26.1 7 2026-09-22 +C15860 InChIKey JLURGIFQNZBRAB-CJXMTMHDSA-N Marvin 26.1 7 2026-09-22 +C15861 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C46H68O6 0 Marvin 26.1 7 2026-09-22 +C15861 InChI InChI=1S/C46H68O6/c1-33(18-11-12-19-34(2)21-15-25-37(5)28-29-39-38(6)27-17-30-45(39,7)8)20-13-22-35(3)23-14-24-36(4)26-16-31-46(9,10)52-44-43(50)42(49)41(48)40(32-47)51-44/h11-15,18-25,28-29,40-44,47-50H,16-17,26-27,30-32H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,29-28+,33-18+,34-19+,35-22+,36-24+,37-25+/t40-,41-,42+,43-,44+/m1/s1 C46H68O6 0 Marvin 26.1 7 2026-09-22 +C15861 InChIKey WWXDXMCAUBHMOT-JBFWJIDASA-N Marvin 26.1 7 2026-09-22 +C15864 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C47H67O7R 0 Marvin 26.1 7 2026-09-22 +C15867 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-22 +C15867 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-22 +C15867 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-22 +C15870 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-22 +C15870 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-22 +C15870 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-22 +C15874 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-22 +C15874 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-22 +C15874 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-22 +C15877 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-22 +C15877 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-22 +C15877 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-22 +C15878 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H60O2 0 Marvin 26.1 7 2026-09-22 +C15878 InChI InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H60O2 0 Marvin 26.1 7 2026-09-22 +C15878 InChIKey CGEVWQFVGBQXOA-WQMGISBJSA-N Marvin 26.1 7 2026-09-22 +C15879 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C41H58O2 0 Marvin 26.1 7 2026-09-22 +C15879 InChI InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +C15879 InChIKey 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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-22 +C15883 InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +C15883 InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-22 +C15884 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-22 +C15884 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-22 +C15884 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-22 +C15885 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-22 +C15885 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-22 +C15885 InChIKey MNKGOUOMGDXWPK-YDDLGYPNSA-N Marvin 26.1 7 2026-09-22 +C15886 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-22 +C15886 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-18,20-22,24-31H,14,19,23,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-22 +C15886 InChIKey DNWNJIQHOASZFU-VDCOAXMOSA-N Marvin 26.1 7 2026-09-22 +C15887 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-22 +C15887 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,20-29,42H,18-19,30-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-22 +C15887 InChIKey HZZSQEYTDMZTNV-LPPVHDQUSA-N Marvin 26.1 7 2026-09-22 +C15888 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)OC C42H64O2 0 Marvin 26.1 7 2026-09-22 +C15888 InChI InChI=1S/C42H64O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-18,21-30H,19-20,31-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H64O2 0 Marvin 26.1 7 2026-09-22 +C15888 InChIKey LCTIOHZQWXQPIB-VYCPWLLESA-N Marvin 26.1 7 2026-09-22 +C15892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-22 +C15892 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17,19-21,23-27,29-30,41H,13,16,18,22,28,31-32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-22 +C15892 InChIKey IWZRTQIXVDXLNL-PZKADDIDSA-N Marvin 26.1 7 2026-09-22 +C15895 SMILE COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-22 +C15895 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18,20-22,24-28,30-31H,14,17,19,23,29,32-33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-22 +C15895 InChIKey IUUXWKRRZDDNQG-JLKFYMEISA-N Marvin 26.1 7 2026-09-22 +C15898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-22 +C15898 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-22 +C15898 InChIKey IKOGZSUEGBDVQU-XZXJNJSQSA-N Marvin 26.1 7 2026-09-22 +C15900 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-22 +C15900 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-22 +C15900 InChIKey FJOCMTHZSURUFA-AXYGSFPTSA-N Marvin 26.1 7 2026-09-22 +C15902 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-22 +C15902 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-22 +C15902 InChIKey RCMFBNYLAQKETI-NMLMZKLPSA-N Marvin 26.1 7 2026-09-22 +C15903 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-22 +C15903 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +C15903 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +C15905 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-22 +C15905 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-22 +C15905 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-22 +C15907 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +C15907 InChI InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,19-20,22-27,29-30,32H,13,17-18,21,28,31H2,1-10H3/b12-11+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ C40H58 0 Marvin 26.1 7 2026-09-22 +C15907 InChIKey QEGVGQAQPZTQFE-BXOLYSJBSA-N Marvin 26.1 7 2026-09-22 +C15908 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-22 +C15908 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-22 +C15908 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-22 +C15910 SMILE CC(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H54 0 Marvin 26.1 7 2026-09-22 +C15910 InChI InChI=1S/C40H54/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H54 0 Marvin 26.1 7 2026-09-22 +C15910 InChIKey QEIVSWXZEWDIPZ-IQAIWTHGSA-N Marvin 26.1 7 2026-09-22 +C15911 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-22 +C15911 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-22 +C15911 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-22 +C15914 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-22 +C15914 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-22 +C15914 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 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C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-22 +C15969 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-22 +C15969 InChIKey DHNSFMNURMJEQV-OIBMWOCGSA-N Marvin 26.1 7 2026-09-22 +C15970 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H30O9 0 Marvin 26.1 7 2026-09-22 +C15970 InChI InChI=1S/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1 C21H30O9 0 Marvin 26.1 7 2026-09-22 +C15970 InChIKey HLVPIMVSSMJFPS-VTEUUMMASA-N Marvin 26.1 7 2026-09-22 +C15971 SMILE C\C(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C([O-])=O C15H21O5 -1 Marvin 26.1 7 2026-09-22 +C15971 InChI InChI=1S/C15H22O5/c1-10(6-12(17)18)4-5-15(19)13(2)7-11(16)8-14(15,3)20-9-13/h4-6,11,16,19H,7-9H2,1-3H3,(H,17,18)/p-1/b5-4+,10-6-/t11-,13+,14+,15-/m0/s1 C15H21O5 -1 Marvin 26.1 7 2026-09-22 +C15971 InChIKey XIVFQYWMMJWUCD-VSTJRZLJSA-M Marvin 26.1 7 2026-09-22 +C15972 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NORS2 0 Marvin 26.1 7 2026-09-22 +C15973 SMILE SCCC(S)CCCCC(=O)N[*] C8H16NORS2 0 Marvin 26.1 7 2026-09-22 +C15974 SMILE CC(C)CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15974 InChI InChI=1S/C17H28N4O8P2S/c1-10(2)7-14(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)15(32-17)5-6-28-31(26,27)29-30(23,24)25/h8,10,14,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15974 InChIKey OZAWOYZVNPQFFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15975 SMILE CC(C)CC(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2RS2 0 Marvin 26.1 7 2026-09-22 +C15976 SMILE CC(C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15976 InChI InChI=1S/C16H26N4O8P2S/c1-9(2)14(21)16-20(8-12-7-18-11(4)19-15(12)17)10(3)13(31-16)5-6-27-30(25,26)28-29(22,23)24/h7,9,14,21H,5-6,8H2,1-4H3,(H4-,17,18,19,22,23,24,25,26)/p-1 C16H25N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15976 InChIKey SSYCSHKTIOHFEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C15977 SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)N[*] C12H22NO2RS2 0 Marvin 26.1 7 2026-09-22 +C15978 SMILE CC[C@H](C)C(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15978 InChI InChI=1S/C17H28N4O8P2S/c1-5-10(2)15(22)17-21(9-13-8-19-12(4)20-16(13)18)11(3)14(32-17)6-7-28-31(26,27)29-30(23,24)25/h8,10,15,22H,5-7,9H2,1-4H3,(H4-,18,19,20,23,24,25,26,27)/p-1/t10-,15?/m0/s1 C17H27N4O8P2S -1 Marvin 26.1 7 2026-09-22 +C15978 InChIKey CUBSXOWPMAOFDG-MYHCZTBNSA-M Marvin 26.1 7 2026-09-22 +C15979 SMILE CC[C@H](C)C(=O)SCCC(S)CCCCC(=O)N[*] C13H24NO2RS2 0 Marvin 26.1 7 2026-09-22 +C15980 SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C15980 InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C15980 InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-22 +C15981 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +C15981 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,28,36,38,41H,15,22,27,29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,38?/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-22 +C15981 InChIKey ORAKUVXRZWMARG-DWADUKLPSA-N Marvin 26.1 7 2026-09-22 +C15985 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](OC(C)=O)C3[C@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +C15985 InChI InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/p+1/t12-,13-,16-,17-,18?,19-,20+,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +C15985 InChIKey SRISWFJLVRCABV-HUXZXPIYSA-O Marvin 26.1 7 2026-09-22 +C15986 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1O C10H15N2O3 1 Marvin 26.1 7 2026-09-22 +C15986 InChI InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C10H15N2O3 1 Marvin 26.1 7 2026-09-22 +C15986 InChIKey JJJLAXLRPLCXNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C15987 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C15987 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-22 +C15987 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15988 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +C15988 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +C15988 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +C15989 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-22 +C15989 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-22 +C15989 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-22 +C15990 SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C15990 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4+,5-,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C15990 InChIKey CTPQAXVNYGZUAJ-QWBQGLJISA-D Marvin 26.1 7 2026-09-22 +C15991 SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C15991 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +C15991 InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-22 +C15992 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]44C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +C15992 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24+,25-,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +C15992 InChIKey PRYIJAGAEJZDBO-ZEQHCUNVSA-N Marvin 26.1 7 2026-09-22 +C15996 SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-22 +C15996 InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H5N5O 0 Marvin 26.1 7 2026-09-22 +C15996 InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C15997 SMILE [K+].[O-]C(=O)C1=NC(=O)NC([O-])=N1 C4HKN3O4 -1 Marvin 26.1 7 2026-09-22 +C15997 InChI InChI=1S/C4H3N3O4.K/c8-2(9)1-5-3(10)7-4(11)6-1;/h(H,8,9)(H2,5,6,7,10,11);/q;+1/p-2 C4HKN3O4 -1 Marvin 26.1 7 2026-09-22 +C15997 InChIKey IAPCTXZQXAVYNG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C15998 SMILE C[S@@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C15998 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C15998 InChIKey QEFRNWWLZKMPFJ-ZXPFJRLXSA-N Marvin 26.1 7 2026-09-22 +C15999 SMILE C[S@](=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C15999 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +C15999 InChIKey QEFRNWWLZKMPFJ-MFXDVPHUSA-N Marvin 26.1 7 2026-09-22 +C16001 SMILE [Na+].[Na+].[Na+].[Na+].Nc1c(\N=N\c2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)c(cc2cc(c(\N=N\c3ccc(cc3)S(=O)(=O)CCOS([O-])(=O)=O)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-22 +C16001 InChI InChI=1S/C26H25N5O19S6.4Na/c27-23-22-15(13-20(53(37,38)39)24(23)30-28-16-1-5-18(6-2-16)51(33,34)11-9-49-55(43,44)45)14-21(54(40,41)42)25(26(22)32)31-29-17-3-7-19(8-4-17)52(35,36)12-10-50-56(46,47)48;;;;/h1-8,13-14,32H,9-12,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48);;;;/q;4*+1/p-4/b30-28+,31-29+;;;; C26H21N5Na4O19S6 0 Marvin 26.1 7 2026-09-22 +C16001 InChIKey HFIYIRIMGZMCPC-YOLJWEMLSA-J Marvin 26.1 7 2026-09-22 +C16008 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C59H84N17O14 -5 Marvin 26.1 7 2026-09-22 +C16008 InChI InChI=1S/C59H89N17O14/c1-3-34(2)47(60)53(85)72-41(32-77)50(82)69-37(19-10-24-65-58(61)62)54(86)76-28-14-23-45(76)56(88)75-27-12-21-43(75)51(83)67-31-46(79)68-39(29-35-15-6-4-7-16-35)48(80)73-42(33-78)55(87)74-26-13-22-44(74)52(84)71-40(30-36-17-8-5-9-18-36)49(81)70-38(57(89)90)20-11-25-66-59(63)64/h4-9,15-18,34,37-45,47,77-78H,3,10-14,19-33,60H2,1-2H3,(H,67,83)(H,68,79)(H,69,82)(H,70,81)(H,71,84)(H,72,85)(H,73,80)(H,89,90)(H4,61,62,65)(H4,63,64,66)/p-5/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C59H84N17O14 -5 Marvin 26.1 7 2026-09-22 +C16008 InChIKey GKCWYHPGFSRBQV-WRBAKOPXSA-I Marvin 26.1 7 2026-09-22 +C16011 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](NC(=[NH2+])NCCC[C@H](NC([*])=O)C(=O)N[*])[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C22H34N10O15P2R2 0 Marvin 26.1 7 2026-09-22 +C16014 SMILE O1[C@@H]([C@@H]1c1ccccc1)c1ccccc1 C14H12O 0 Marvin 26.1 7 2026-09-22 +C16014 InChI InChI=1S/C14H12O/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+ C14H12O 0 Marvin 26.1 7 2026-09-22 +C16014 InChIKey ARCJQKUWGAZPFX-OKILXGFUSA-N Marvin 26.1 7 2026-09-22 +C16015 SMILE O[C@@H]([C@H](O)c1ccccc1)c1ccccc1 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C16015 InChI InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1 C14H14O2 0 Marvin 26.1 7 2026-09-22 +C16015 InChIKey IHPDTPWNFBQHEB-ZIAGYGMSSA-N Marvin 26.1 7 2026-09-22 +C16028 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +C16028 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16028 InChIKey HMTAHNDPLDKYJT-CBBWQLFWSA-N Marvin 26.1 7 2026-09-22 +C16038 SMILE CN1C(=[NH2+])Nc2ncc(cc12)-c1ccccc1 C13H13N4 1 Marvin 26.1 7 2026-09-22 +C16038 InChI InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)/p+1 C13H13N4 1 Marvin 26.1 7 2026-09-22 +C16038 InChIKey UQVKZNNCIHJZLS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16069 SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C16069 InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +C16069 InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16070 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +C16070 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +C16070 InChIKey ZULNQPCZALKHMF-LBZOJLJLSA-N Marvin 26.1 7 2026-09-22 +C16071 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-22 +C16071 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m0/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-22 +C16071 InChIKey CVZKYDYRJQYYDJ-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +C16072 SMILE [*]C#N CNR 0 Marvin 26.1 7 2026-09-22 +C16074 SMILE N#CCc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-22 +C16074 InChI InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7N 0 Marvin 26.1 7 2026-09-22 +C16074 InChIKey SUSQOBVLVYHIEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16075 SMILE O\N=C/Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +C16075 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7- C8H9NO 0 Marvin 26.1 7 2026-09-22 +C16075 InChIKey CXISHLWVCSLKOJ-CLFYSBASSA-N Marvin 26.1 7 2026-09-22 +C16097 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CO)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H]([NH3+])Cc1cnc[n-]1)C(C)O)C(C)C)C([O-])=N C50H70N14O14S -10 Marvin 26.1 7 2026-09-22 +C16097 InChI InChI=1S/C50H80N14O14S/c1-26(2)18-34(45(73)58-32(42(53)70)15-17-79-6)57-38(67)23-55-49(77)40(27(3)4)63-47(75)35(19-29-12-8-7-9-13-29)60-48(76)37(24-65)62-46(74)36(21-39(68)69)61-50(78)41(28(5)66)64-44(72)33(14-10-11-16-51)59-43(71)31(52)20-30-22-54-25-56-30/h7-9,12-13,22,25-28,31-37,40-41,65-66H,10-11,14-21,23-24,51-52H2,1-6H3,(H13,53,54,55,56,57,58,59,60,61,62,63,64,67,68,69,70,71,72,73,74,75,76,77,78)/p-10/t28?,31-,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1 C50H70N14O14S -10 Marvin 26.1 7 2026-09-22 +C16097 InChIKey DFESOIRTXUAGGT-YRVBCFNBSA-D Marvin 26.1 7 2026-09-22 +C16098 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])CN=C([O-])[C@@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](Cc1cnc[nH]1)N=C([O-])[C@H](CCSC)N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-22 +C16098 InChI InChI=1S/C55H79N13O14S2/c1-30(2)21-38(50(77)62-36(47(57)74)17-19-83-5)61-43(69)28-59-55(82)46(31(3)4)68-54(81)40(23-33-15-11-8-12-16-33)65-51(78)39(22-32-13-9-7-10-14-32)64-53(80)42(26-45(72)73)67-52(79)41(24-34-27-58-29-60-34)66-49(76)37(18-20-84-6)63-48(75)35(56)25-44(70)71/h7-16,27,29-31,35-42,46H,17-26,28,56H2,1-6H3,(H2,57,74)(H,58,60)(H,59,82)(H,61,69)(H,62,77)(H,63,75)(H,64,80)(H,65,78)(H,66,76)(H,67,79)(H,68,81)(H,70,71)(H,72,73)/p-11/t35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1 C55H68N13O14S2 -11 Marvin 26.1 7 2026-09-22 +C16098 InChIKey NHXYSAFTNPANFK-HDMCBQFHSA-C Marvin 26.1 7 2026-09-22 +C16108 SMILE CSCC[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])CN=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](C(C)C)C([O-])=N C44H64N15O9S -5 Marvin 26.1 7 2026-09-22 +C16108 InChI InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/p-5/t29-,30-,31+,32-,33-,36-/m0/s1 C44H64N15O9S -5 Marvin 26.1 7 2026-09-22 +C16108 InChIKey XJOQRTJDYAHKPY-YVWIMRNGSA-I Marvin 26.1 7 2026-09-22 +C16116 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +C16138 SMILE C[C@@H]1CC=N[C@H]1C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H20N3O3 -1 Marvin 26.1 7 2026-09-22 +C16138 InChI InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/p-1/t8-,9+,10-/m1/s1 C12H20N3O3 -1 Marvin 26.1 7 2026-09-22 +C16138 InChIKey ZFOMKMMPBOQKMC-KXUCPTDWSA-M Marvin 26.1 7 2026-09-22 +C16141 SMILE CC(=C)[C@@H]1CC\C(C)=C\CC\C(C)=C\C1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16141 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h6,9,15H,1,5,7-8,10-11H2,2-4H3/b13-6+,14-9+/t15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16141 InChIKey XMRKUJJDDKYUHV-DFSVIBJJSA-N Marvin 26.1 7 2026-09-22 +C16142 SMILE CC(C)[C@@H]1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16142 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16142 InChIKey GAIBLDCXCZKKJE-RXJOXMPGSA-N Marvin 26.1 7 2026-09-22 +C16143 SMILE C[C@H]1CC\C=C(C)/CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +C16143 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6-/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C16143 InChIKey ZVZPKUXZGROCDB-BRNABIDRSA-N Marvin 26.1 7 2026-09-22 +C16144 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-22 +C16144 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-22 +C16144 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-22 +C16145 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-22 +C16145 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-22 +C16145 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-22 +C16146 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-22 +C16146 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-22 +C16146 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-22 +C16147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-22 +C16147 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-22 +C16147 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-22 +C16148 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-22 +C16148 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-22 +C16148 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-22 +C16149 SMILE [O-]C(=O)C(=O)\C=C/c1ccccc1C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C16149 InChI InChI=1S/C11H8O5/c12-9(11(15)16)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b6-5- C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C16149 InChIKey APKXMKWCGDBYNV-WAYWQWQTSA-L Marvin 26.1 7 2026-09-22 +C16150 SMILE C[NH+]1CCCC1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C16150 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C16150 InChIKey SNICXCGAKADSCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16151 SMILE CN1CCC=C1c1ccc(O)nc1O C10H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16151 InChI InChI=1S/C10H12N2O2/c1-12-6-2-3-8(12)7-4-5-9(13)11-10(7)14/h3-5H,2,6H2,1H3,(H2,11,13,14) C10H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16151 InChIKey HYVACOFBTBHJLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16152 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +C16152 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +C16152 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +C16153 SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +C16153 InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +C16153 InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-22 +C16154 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C16154 InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C16154 InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-22 +C16155 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C16155 InChI InChI=1S/C14H20N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,6,8-13,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H17N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C16155 InChIKey URJZIQLTPCJVMW-QNSCKLTRSA-K Marvin 26.1 7 2026-09-22 +C16156 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +C16156 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +C16156 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-22 +C16157 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +C16157 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +C16157 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-22 +C16159 SMILE [O-]C(=O)CCC(C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C16159 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +C16159 InChIKey NMUKFRCHLYPKSR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16160 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H31ORS 0 Marvin 26.1 7 2026-09-22 +C16161 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)S[*] C18H29ORS 0 Marvin 26.1 7 2026-09-22 +C16162 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16162 InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16162 InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-22 +C16163 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16163 InChI InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16163 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-22 +C16164 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16164 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,28-30,34-36,40,51-52H,4,7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16164 InChIKey PLHICYKOPITJJT-QWOXCLFSSA-I Marvin 26.1 7 2026-09-22 +C16165 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16165 InChI InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16165 InChIKey JWZLRYCDDXHXDL-LCMHIRPZSA-I Marvin 26.1 7 2026-09-22 +C16166 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16166 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16166 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-22 +C16167 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16167 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16167 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-22 +C16168 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16168 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16168 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +C16169 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16169 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16169 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-22 +C16170 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16170 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16170 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-22 +C16171 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16171 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16171 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-22 +C16172 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16172 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16172 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-22 +C16173 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16173 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16173 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-22 +C16179 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16179 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16179 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-22 +C16180 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16180 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16180 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-22 +C16181 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 +C16181 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6- C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 +C16181 InChIKey DOMHZVJNLCAZSA-CDRYSYESSA-N Marvin 26.1 7 2026-09-22 +C16182 SMILE O[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](O)[C@@H](Cl)[C@@H]1Cl C6H8Cl4O2 0 Marvin 26.1 7 2026-09-22 +C16182 InChI InChI=1S/C6H8Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h1-6,11-12H/t1-,2-,3+,4+,5+,6+ C6H8Cl4O2 0 Marvin 26.1 7 2026-09-22 +C16182 InChIKey HEKABVPXDRPMAT-HYDKFDCNSA-N Marvin 26.1 7 2026-09-22 +C16184 SMILE CCOC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C22H34O2 0 Marvin 26.1 7 2026-09-22 +C16184 InChI InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17- C22H34O2 0 Marvin 26.1 7 2026-09-22 +C16184 InChIKey SSQPWTVBQMWLSZ-AAQCHOMXSA-N Marvin 26.1 7 2026-09-22 +C16185 SMILE CCOC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC C24H36O2 0 Marvin 26.1 7 2026-09-22 +C16185 InChI InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20- C24H36O2 0 Marvin 26.1 7 2026-09-22 +C16185 InChIKey ITNKVODZACVXDS-YNUSHXQLSA-N Marvin 26.1 7 2026-09-22 +C16186 SMILE OC(COP([O-])([O-])=O)[C@H]1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-22 +C16186 InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2?,5-/m1/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-22 +C16186 InChIKey KIENGQUGHPTFGC-DOAHDZERSA-K Marvin 26.1 7 2026-09-22 +C16187 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +C16187 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16-/m0/s1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +C16187 InChIKey YZBBUYKPTHDZHF-BBRMVZONSA-N Marvin 26.1 7 2026-09-22 +C16188 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc([O-])ccc2C1=O C18H15O6 -1 Marvin 26.1 7 2026-09-22 +C16188 InChI InChI=1S/C18H16O6/c1-21-14-8-17(23-3)16(22-2)7-12(14)13-9-24-15-6-10(19)4-5-11(15)18(13)20/h4-9,19H,1-3H3/p-1 C18H15O6 -1 Marvin 26.1 7 2026-09-22 +C16188 InChIKey IXZYJZHCXHSCDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16189 SMILE COc1cc2OCC3Oc4cc(O)ccc4C(=O)C3c2cc1OC C18H16O6 0 Marvin 26.1 7 2026-09-22 +C16189 InChI InChI=1S/C18H16O6/c1-21-14-6-11-12(7-15(14)22-2)23-8-16-17(11)18(20)10-4-3-9(19)5-13(10)24-16/h3-7,16-17,19H,8H2,1-2H3 C18H16O6 0 Marvin 26.1 7 2026-09-22 +C16189 InChIKey WXQDWUQQAGHKOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16190 SMILE COc1ccc(cc1)C1C(O)Oc2cc(O)ccc2C1=O C16H14O5 0 Marvin 26.1 7 2026-09-22 +C16190 InChI InChI=1S/C16H14O5/c1-20-11-5-2-9(3-6-11)14-15(18)12-7-4-10(17)8-13(12)21-16(14)19/h2-8,14,16-17,19H,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-22 +C16190 InChIKey PKQQPELXMZRYJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16191 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H21O12 -1 Marvin 26.1 7 2026-09-22 +C16191 InChI InChI=1S/C24H22O12/c25-12-3-1-11(2-4-12)15-9-33-16-7-13(5-6-14(16)20(15)29)35-24-23(32)22(31)21(30)17(36-24)10-34-19(28)8-18(26)27/h1-7,9,17,21-25,30-32H,8,10H2,(H,26,27)/p-1/t17-,21-,22+,23-,24-/m1/s1 C24H21O12 -1 Marvin 26.1 7 2026-09-22 +C16191 InChIKey MTXMHWSVSZKYBT-ASDZUOGYSA-M Marvin 26.1 7 2026-09-22 +C16192 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C(=COc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-22 +C16192 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)13-8-34-15-6-12(5-14(26)19(15)20(13)30)36-24-23(33)22(32)21(31)16(37-24)9-35-18(29)7-17(27)28/h1-6,8,16,21-26,31-33H,7,9H2,(H,27,28)/p-2/t16-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-22 +C16192 InChIKey FRAUJUKWSKMNJY-RSEYPYQYSA-L Marvin 26.1 7 2026-09-22 +C16193 SMILE [O-]S(=O)(=O)c1ccc2c(cccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-22 +C16193 InChI InChI=1S/C10H8O6S2/c11-17(12,13)8-4-5-9-7(6-8)2-1-3-10(9)18(14,15)16/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-22 +C16193 InChIKey HEWDOWUUTBCVJP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16194 SMILE [O-]S(=O)(=O)c1ccc2cc(ccc2c1)S([O-])(=O)=O C10H6O6S2 -2 Marvin 26.1 7 2026-09-22 +C16194 InChI InChI=1S/C10H8O6S2/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9/h1-6H,(H,11,12,13)(H,14,15,16)/p-2 C10H6O6S2 -2 Marvin 26.1 7 2026-09-22 +C16194 InChIKey FITZJYAVATZPMJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16195 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +C16195 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +C16195 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-22 +C16196 SMILE Oc1ccc2cc(ccc2c1O)S([O-])(=O)=O C10H7O5S -1 Marvin 26.1 7 2026-09-22 +C16196 InChI InChI=1S/C10H8O5S/c11-9-4-1-6-5-7(16(13,14)15)2-3-8(6)10(9)12/h1-5,11-12H,(H,13,14,15)/p-1 C10H7O5S -1 Marvin 26.1 7 2026-09-22 +C16196 InChIKey BMLXRHYQPFZFNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16197 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C25H23O13 -1 Marvin 26.1 7 2026-09-22 +C16197 InChI InChI=1S/C25H24O13/c1-34-16-6-13-15(35-9-14(21(13)30)11-2-4-12(26)5-3-11)7-17(16)37-25-24(33)23(32)22(31)18(38-25)10-36-20(29)8-19(27)28/h2-7,9,18,22-26,31-33H,8,10H2,1H3,(H,27,28)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-22 +C16197 InChIKey OWMHCYFEIJPHFB-GOZZSVHWSA-M Marvin 26.1 7 2026-09-22 +C16198 SMILE Oc1ccc(cc1\C=C/C(=O)C([O-])=O)S([O-])(=O)=O C10H6O7S -2 Marvin 26.1 7 2026-09-22 +C16198 InChI InChI=1S/C10H8O7S/c11-8-4-2-7(18(15,16)17)5-6(8)1-3-9(12)10(13)14/h1-5,11H,(H,13,14)(H,15,16,17)/p-2/b3-1- C10H6O7S -2 Marvin 26.1 7 2026-09-22 +C16198 InChIKey ZRICKMGOUHGYSD-IWQZZHSRSA-L Marvin 26.1 7 2026-09-22 +C16199 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-22 +C16199 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 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[O-]C(=O)\C=C1\C=CC=C\C\1=C/C(=O)C([O-])=O C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C16214 InChI InChI=1S/C11H8O5/c12-9(11(15)16)5-7-3-1-2-4-8(7)6-10(13)14/h1-6H,(H,13,14)(H,15,16)/p-2/b7-5+,8-6- C11H6O5 -2 Marvin 26.1 7 2026-09-22 +C16214 InChIKey BAPSHYICOLNVCF-YMBWGVAGSA-L Marvin 26.1 7 2026-09-22 +C16215 SMILE [O-]C(=O)C1C=CC=CC1C([O-])=O C8H6O4 -2 Marvin 26.1 7 2026-09-22 +C16215 InChI InChI=1S/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-6H,(H,9,10)(H,11,12)/p-2 C8H6O4 -2 Marvin 26.1 7 2026-09-22 +C16215 InChIKey OYUWHGGWLCJJNP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16216 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16216 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16216 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +C16217 SMILE CCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16217 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16217 InChIKey WZMAIEGYXCOYSH-FWBOWLIOSA-I Marvin 26.1 7 2026-09-22 +C16218 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16218 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16218 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-22 +C16219 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)S[*] C18H33O2RS 0 Marvin 26.1 7 2026-09-22 +C16220 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)S[*] C18H35O2RS 0 Marvin 26.1 7 2026-09-22 +C16221 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)S[*] C18H33ORS 0 Marvin 26.1 7 2026-09-22 +C16222 SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C25H23O12 -1 Marvin 26.1 7 2026-09-22 +C16222 InChI InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)/p-1/t18-,22-,23+,24-,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-22 +C16222 InChIKey RDTAGQKYPGLCBK-GOZZSVHWSA-M Marvin 26.1 7 2026-09-22 +C16223 SMILE COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1 C22H24O9 0 Marvin 26.1 7 2026-09-22 +C16223 InChI InChI=1S/C22H24O9/c1-27-10-2-4-12-14-9-28-15-7-11(3-5-13(15)21(14)30-16(12)6-10)29-22-20(26)19(25)18(24)17(8-23)31-22/h2-7,14,17-26H,8-9H2,1H3/t14-,17+,18+,19-,20+,21-,22+/m0/s1 C22H24O9 0 Marvin 26.1 7 2026-09-22 +C16223 InChIKey PVEMGMOWXQUWRD-NJAOXFEXSA-N Marvin 26.1 7 2026-09-22 +C16224 SMILE COc1ccc2[C@@H]3COc4cc(O[C@@H]5O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]5O)ccc4[C@@H]3Oc2c1 C25H25O12 -1 Marvin 26.1 7 2026-09-22 +C16224 InChI InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/p-1/t15-,18+,21+,22-,23+,24-,25+/m0/s1 C25H25O12 -1 Marvin 26.1 7 2026-09-22 +C16224 InChIKey BQAJKXKYTQTBDK-PCHDOLKHSA-M Marvin 26.1 7 2026-09-22 +C16225 SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2)c(O)c1 C16H16O4 0 Marvin 26.1 7 2026-09-22 +C16225 InChI InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m0/s1 C16H16O4 0 Marvin 26.1 7 2026-09-22 +C16225 InChIKey XRVFNNUXNVWYTI-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +C16226 SMILE Oc1cc2OCOc2cc1C1=COc2cc([O-])ccc2C1=O C16H9O6 -1 Marvin 26.1 7 2026-09-22 +C16226 InChI InChI=1S/C16H10O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-22 +C16226 InChIKey WMDDXGLVVGBJSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16227 SMILE Oc1ccc2C(=O)[C@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16227 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16227 InChIKey FAPWSAQOVOBPCP-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +C16228 SMILE Oc1ccc2C(=O)[C@@H](COc2c1)c1cc2OCOc2cc1O C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16228 InChI InChI=1S/C16H12O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,17-18H,6-7H2/t11-/m0/s1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16228 InChIKey FAPWSAQOVOBPCP-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +C16229 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@H]3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-22 +C16229 InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m1/s1 C16H12O5 0 Marvin 26.1 7 2026-09-22 +C16229 InChIKey HUKSJTUUSUGIDC-BDJLRTHQSA-N Marvin 26.1 7 2026-09-22 +C16230 SMILE Oc1ccc2[C@H]3Oc4cc5OCOc5cc4[C@@]3(O)COc2c1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16230 InChI InChI=1S/C16H12O6/c17-8-1-2-9-11(3-8)19-6-16(18)10-4-13-14(21-7-20-13)5-12(10)22-15(9)16/h1-5,15,17-18H,6-7H2/t15-,16+/m1/s1 C16H12O6 0 Marvin 26.1 7 2026-09-22 +C16230 InChIKey GLMPLZUBQDAZEN-CVEARBPZSA-N Marvin 26.1 7 2026-09-22 +C16231 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-22 +C16231 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-22 +C16231 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-22 +C16232 SMILE Oc1ccc(cc1)C1CC(=O)c2cc(O)c(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C16232 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2 C15H12O5 0 Marvin 26.1 7 2026-09-22 +C16232 InChIKey UABMFOBSIHSWFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16233 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +C16233 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-22 +C16233 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16234 SMILE [O-]C(=O)c1ccccc1[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +C16234 InChI InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +C16234 InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16235 SMILE ONc1ccccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C16235 InChI InChI=1S/C7H7NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4,8,11H,(H,9,10)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +C16235 InChIKey JKRIWPXSEMPTNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16236 SMILE CCCCCCCC(=O)N[*] C8H16NOR 0 Marvin 26.1 7 2026-09-22 +C16237 SMILE [*]NC(=O)CCCCC1CCSS1 C8H14NORS2 0 Marvin 26.1 7 2026-09-22 +C16238 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +C16238 InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10?,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +C16238 InChIKey QWEGOCJRZOKSOE-NLJBGGCZSA-N Marvin 26.1 7 2026-09-22 +C16239 SMILE [*]SC(=O)CCCCC1CCSS1 C8H13ORS3 0 Marvin 26.1 7 2026-09-22 +C16240 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +C16241 SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +C16241 InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +C16241 InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +C16242 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +C16242 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +C16242 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-22 +C16243 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N\C(=C5/[NH+]=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C16243 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b25-15?,26-16?,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +C16243 InChIKey MAWUGWJFVSKHJQ-UHJIWUOVSA-H Marvin 26.1 7 2026-09-22 +C16244 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +C16244 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +C16244 InChIKey PMPVQIRORLICIO-HDPLZVLRSA-H Marvin 26.1 7 2026-09-22 +C16245 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C16245 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +C16245 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-22 +C16246 SMILE OC(=N)c1cc(Br)c([O-])c(Br)c1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-22 +C16246 InChI InChI=1S/C7H5Br2NO2/c8-4-1-3(7(10)12)2-5(9)6(4)11/h1-2,11H,(H2,10,12)/p-1 C7H4Br2NO2 -1 Marvin 26.1 7 2026-09-22 +C16246 InChIKey GJLXTZOZEHWWTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16247 SMILE Oc1c(Br)cccc1Br C6H4Br2O 0 Marvin 26.1 7 2026-09-22 +C16247 InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H C6H4Br2O 0 Marvin 26.1 7 2026-09-22 +C16247 InChIKey SSIZLKDLDKIHEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16248 SMILE Oc1cc(Br)c(O)c(Br)c1 C6H4Br2O2 0 Marvin 26.1 7 2026-09-22 +C16248 InChI InChI=1S/C6H4Br2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Br2O2 0 Marvin 26.1 7 2026-09-22 +C16248 InChIKey IELUPRVYGHTVHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16249 SMILE [O-]C(=O)CC(=O)\C=C(\Br)C([O-])=O C6H3BrO5 -2 Marvin 26.1 7 2026-09-22 +C16249 InChI InChI=1S/C6H5BrO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3BrO5 -2 Marvin 26.1 7 2026-09-22 +C16249 InChIKey BUEHDPHFFMWTBP-DAFODLJHSA-L Marvin 26.1 7 2026-09-22 +C16250 SMILE CN=NNc1[nH]cnc1C(N)=O C5H8N6O 0 Marvin 26.1 7 2026-09-22 +C16250 InChI InChI=1S/C5H8N6O/c1-7-11-10-5-3(4(6)12)8-2-9-5/h2H,1H3,(H2,6,12)(H,7,10)(H,8,9) C5H8N6O 0 Marvin 26.1 7 2026-09-22 +C16250 InChIKey MVBPAIHFZZKRGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16251 SMILE CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-22 +C16251 InChI InChI=1S/C28H50O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h17-26,29-30H,7-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24?,25+,26+,27+,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-22 +C16251 InChIKey ZHZKWZJLUNXOSN-KVMURHNPSA-N Marvin 26.1 7 2026-09-22 +C16252 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-22 +C16252 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +C16252 InChIKey UJGZOSZMMQGHPD-SBFVNBAVSA-N Marvin 26.1 7 2026-09-22 +C16253 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-22 +C16253 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-22 +C16253 InChIKey PCLHVGYGQYOJEF-DELKORAPSA-N Marvin 26.1 7 2026-09-22 +C16254 SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)N[*] C12H19NO4RS2 -1 Marvin 26.1 7 2026-09-22 +C16255 SMILE CC(=O)SCCC(S)CCCCC(=O)N[*] C10H18NO2RS2 0 Marvin 26.1 7 2026-09-22 +C16256 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16256 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16256 InChIKey JVNVHNHITFVWIX-KZKUDURGSA-I Marvin 26.1 7 2026-09-22 +C16257 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16257 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16257 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +C16258 SMILE C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H42O4 0 Marvin 26.1 7 2026-09-22 +C16258 InChI InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H42O4 0 Marvin 26.1 7 2026-09-22 +C16258 InChIKey BMSROUVLRAQRBY-JLIFGLSWSA-N Marvin 26.1 7 2026-09-22 +C16259 SMILE C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H41O7S -1 Marvin 26.1 7 2026-09-22 +C16259 InChI InChI=1S/C24H42O7S/c1-14(5-4-10-31-32(28,29)30)17-6-7-18-22-19(13-21(27)24(17,18)3)23(2)9-8-16(25)11-15(23)12-20(22)26/h14-22,25-27H,4-13H2,1-3H3,(H,28,29,30)/p-1/t14-,15-,16-,17-,18+,19+,20-,21+,22+,23+,24-/m1/s1 C24H41O7S -1 Marvin 26.1 7 2026-09-22 +C16259 InChIKey BKZKSSHAWFCVDU-JLIFGLSWSA-M Marvin 26.1 7 2026-09-22 +C16260 SMILE C[C@H](CC[C@@H](O)C(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O6 0 Marvin 26.1 7 2026-09-22 +C16260 InChI InChI=1S/C27H48O6/c1-15(4-7-22(31)16(13-28)14-29)19-5-6-20-25-21(12-24(33)27(19,20)3)26(2)9-8-18(30)10-17(26)11-23(25)32/h15-25,28-33H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H48O6 0 Marvin 26.1 7 2026-09-22 +C16260 InChIKey DIPHJTHZUWDJIK-JPLAUYQNSA-N Marvin 26.1 7 2026-09-22 +C16261 SMILE C[C@H](CC[C@@H](O)C(CO)COS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H47O9S -1 Marvin 26.1 7 2026-09-22 +C16261 InChI InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-22 +C16261 InChIKey JKUSPYUETNXNRO-OOQSZNCVSA-M Marvin 26.1 7 2026-09-22 +C16262 SMILE O[C@@H]1C=CC=C2c3ccccc3C(=O)[C@@]12O C13H10O3 0 Marvin 26.1 7 2026-09-22 +C16262 InChI InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H/t11-,13+/m1/s1 C13H10O3 0 Marvin 26.1 7 2026-09-22 +C16262 InChIKey CZWUUOGKBHOBEC-YPMHNXCESA-N Marvin 26.1 7 2026-09-22 +C16263 SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C16263 InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-22 +C16263 InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16264 SMILE O\C(=C\C=C/C(=O)c1ccccc1C([O-])=O)C([O-])=O C13H8O6 -2 Marvin 26.1 7 2026-09-22 +C16264 InChI InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3-,11-7+ C13H8O6 -2 Marvin 26.1 7 2026-09-22 +C16264 InChIKey LROHOEZLJWAKQY-TZFLZTJBSA-L Marvin 26.1 7 2026-09-22 +C16265 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C16265 InChI InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/p-2/t4-,5-,6-,7+,8?/m1/s1 C8H13NO9S -2 Marvin 26.1 7 2026-09-22 +C16265 InChIKey WHCJUIFHMJFEFZ-IYWGXSQHSA-L Marvin 26.1 7 2026-09-22 +C16266 SMILE O\C(C([O-])=O)=C(/Cl)\C=C/C=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C16266 InChI InChI=1S/C6H5ClO4/c7-4(2-1-3-8)5(9)6(10)11/h1-3,9H,(H,10,11)/p-1/b2-1-,5-4- C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C16266 InChIKey JLQFJRRWDWBGRV-OIFXTYEKSA-M Marvin 26.1 7 2026-09-22 +C16267 SMILE [O-]C(=O)C1CC1 C4H5O2 -1 Marvin 26.1 7 2026-09-22 +C16267 InChI InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-22 +C16267 InChIKey YMGUBTXCNDTFJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16268 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CC1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16268 InChI InChI=1S/C25H40N7O17P3S/c1-25(2,19(35)22(36)28-6-5-15(33)27-7-8-53-24(37)13-3-4-13)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,3-10H2,1-2H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16268 InChIKey NCSHVCWGZZSPQT-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +C16269 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-22 +C16269 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C16269 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-22 +C16270 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-22 +C16270 InChI InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +C16270 InChIKey GOJQFVQXKNNAAY-XQHLYSSHSA-N Marvin 26.1 7 2026-09-22 +C16271 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=O)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-22 +C16271 InChI InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,32,41-45,48-51H,12,17,20,28,31,33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-22 +C16271 InChIKey KMCAYUSNEOYNIP-GFHGTIOLSA-N Marvin 26.1 7 2026-09-22 +C16272 SMILE CC(=O)CC(O)CC([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C16272 InChI InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +C16272 InChIKey APWDZEIBFNZVND-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16273 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16273 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16273 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-22 +C16274 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](O)C(C)(C)O C40H56O4 0 Marvin 26.1 7 2026-09-22 +C16274 InChI InChI=1S/C40H56O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,37-38,41-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+/t37-,38-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +C16274 InChIKey FREWEFHGNSZGSU-WICQBGSZSA-N Marvin 26.1 7 2026-09-22 +C16275 SMILE C[C@@H]1O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(C)(C)O)C(C)(C)O)[C@@H](O)[C@H](O)[C@@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-22 +C16275 InChI InChI=1S/C52H76O12/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-41(51(9,10)59)63-49-47(57)45(55)43(53)39(7)61-49)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-42(52(11,12)60)64-50-48(58)46(56)44(54)40(8)62-50/h13-32,39-50,53-60H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+/t39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50-/m0/s1 C52H76O12 0 Marvin 26.1 7 2026-09-22 +C16275 InChIKey ZYYNEJWFGGVJQZ-ASFDWNNCSA-N Marvin 26.1 7 2026-09-22 +C16276 SMILE C\C(\C=C\C=C(/C)\C=C\C1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +C16276 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-22 +C16276 InChIKey QABFXOMOOYWZLZ-JLTXGRSLSA-N Marvin 26.1 7 2026-09-22 +C16277 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-22 +C16277 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +C16277 InChIKey KAWQESUNKWSPBA-NMWBISKFSA-N Marvin 26.1 7 2026-09-22 +C16278 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)CCC(C)(C)OC C42H60O4 0 Marvin 26.1 7 2026-09-22 +C16278 InChI InChI=1S/C42H60O4/c1-33(21-15-23-35(3)25-17-27-37(5)39(43)29-31-41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)40(44)30-32-42(9,10)46-12/h13-28H,29-32H2,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H60O4 0 Marvin 26.1 7 2026-09-22 +C16278 InChIKey YYCQFETXOGJFMD-IDPZBRFSSA-N Marvin 26.1 7 2026-09-22 +C16279 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C41H58O2 0 Marvin 26.1 7 2026-09-22 +C16279 InChI InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +C16279 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-22 +C16280 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-22 +C16280 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-22 +C16280 InChIKey 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C27H22O18 -2 Marvin 26.1 7 2026-09-22 +C16290 InChIKey VXCZGIIAIJXTMN-WETICWMGSA-L Marvin 26.1 7 2026-09-22 +C16291 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +C16291 InChI InChI=1S/C40H58/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25,27H,15-16,23-24,26,28-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,31-17+,32-18+,33-21+,34-22+ C40H58 0 Marvin 26.1 7 2026-09-22 +C16291 InChIKey ZWHNFQQCBBBUHX-RQJQFHIYSA-N Marvin 26.1 7 2026-09-22 +C16292 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O22 0 Marvin 26.1 7 2026-09-22 +C16292 InChI InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-22 +C16292 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-22 +C16293 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-22 +C16293 InChI InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O22 0 Marvin 26.1 7 2026-09-22 +C16293 InChIKey HSCDIYSCENTRGJ-KFKDDKPBSA-N Marvin 26.1 7 2026-09-22 +C16294 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O23 0 Marvin 26.1 7 2026-09-22 +C16294 InChI InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O23 0 Marvin 26.1 7 2026-09-22 +C16294 InChIKey YLRJRFOZRJMCAN-HELXGBBCSA-N Marvin 26.1 7 2026-09-22 +C16295 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O23 0 Marvin 26.1 7 2026-09-22 +C16295 InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O23 0 Marvin 26.1 7 2026-09-22 +C16295 InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-N Marvin 26.1 7 2026-09-22 +C16296 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H50O23 0 Marvin 26.1 7 2026-09-22 +C16296 InChI 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OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +C16306 InChI InChI=1S/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +C16306 InChIKey SXYMMDGPXYVCER-WGNLCONDSA-N Marvin 26.1 7 2026-09-22 +C16307 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O17 0 Marvin 26.1 7 2026-09-22 +C16307 InChI InChI=1S/C27H30O17/c28-6-16-19(35)21(37)23(39)26(42-16)44-25-22(38)20(36)17(7-29)43-27(25)41-15-5-10-11(31)3-9(30)4-14(10)40-24(15)8-1-12(32)18(34)13(33)2-8/h1-5,16-17,19-23,25-29,35-39H,6-7H2,(H4-,30,31,32,33,34)/t16-,17-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1 C27H30O17 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InChI InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O20 0 Marvin 26.1 7 2026-09-22 +C16313 InChIKey IKPXCKVGTSPZDV-QHVGLBQHSA-N Marvin 26.1 7 2026-09-22 +C16314 SMILE OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc([O-])cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H40O22 0 Marvin 26.1 7 2026-09-22 +C16314 InChI InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1 C33H40O22 0 Marvin 26.1 7 2026-09-22 +C16314 InChIKey YDAVXGXZAIUFTB-KCRRSQHJSA-N Marvin 26.1 7 2026-09-22 +C16315 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +C16315 InChI InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +C16315 InChIKey PLKUTZNSKRWCCA-LTSKFBHWSA-N Marvin 26.1 7 2026-09-22 +C16316 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16316 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16316 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-22 +C16317 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +C16317 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-22 +C16317 InChIKey ZNJFBWYDHIGLCU-QKMQQOOLSA-M Marvin 26.1 7 2026-09-22 +C16318 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-22 +C16318 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11+/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-22 +C16318 InChIKey GEWDNTWNSAZUDX-KWKBKKAHSA-N Marvin 26.1 7 2026-09-22 +C16319 SMILE CC\C=C/C=C/O\C=C\C=C/CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16319 InChI InChI=1S/C18H28O3/c1-2-3-4-13-16-21-17-14-11-9-7-5-6-8-10-12-15-18(19)20/h3-4,9,11,13-14,16-17H,2,5-8,10,12,15H2,1H3,(H,19,20)/p-1/b4-3-,11-9-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16319 InChIKey QWRJRLCIDLDGLM-GTTHPXIQSA-M Marvin 26.1 7 2026-09-22 +C16320 SMILE CC\C=C/C\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16320 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13-14,16-17H,2,5-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13+,17-14+ C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16320 InChIKey OYKAXBUWOIRLGF-VMBRNALUSA-M Marvin 26.1 7 2026-09-22 +C16321 SMILE CC\C=C/C\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C16321 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C16321 InChIKey RWKJTIHNYSIIHW-MEBVTJQTSA-M Marvin 26.1 7 2026-09-22 +C16322 SMILE [O-]C(=O)CCCCCCCC=O C9H15O3 -1 Marvin 26.1 7 2026-09-22 +C16322 InChI InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)/p-1 C9H15O3 -1 Marvin 26.1 7 2026-09-22 +C16322 InChIKey WLGDDELKYAWBBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16323 SMILE CC\C=C/C\C=C/CC=O C9H14O 0 Marvin 26.1 7 2026-09-22 +C16323 InChI InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h3-4,6-7,9H,2,5,8H2,1H3/b4-3-,7-6- C9H14O 0 Marvin 26.1 7 2026-09-22 +C16323 InChIKey FIDBXHOCOXRPRO-CWWKMNTPSA-N Marvin 26.1 7 2026-09-22 +C16324 SMILE CC\C=C/C\C=C/C=C1\OC1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16324 InChI InChI=1S/C18H28O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h3-4,7,10,13,17H,2,5-6,8-9,11-12,14-15H2,1H3,(H,19,20)/p-1/b4-3-,10-7-,16-13- C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16324 InChIKey AAJODOMQIUQTFG-XAICKWAHSA-M Marvin 26.1 7 2026-09-22 +C16325 SMILE CC\C=C/C[C@H]1C=CC(=O)[C@H]1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16325 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3-/t15-,16-/m0/s1 C18H27O3 -1 Marvin 26.1 7 2026-09-22 +C16325 InChIKey IYEHRWJNUWAXAD-JMTMCXQRSA-M Marvin 26.1 7 2026-09-22 +C16326 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16326 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16326 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-22 +C16327 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16327 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16327 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-22 +C16328 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16328 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16328 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-22 +C16329 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16329 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25?,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16329 InChIKey PDDHCVXPABQISO-VKZQHDIOSA-I Marvin 26.1 7 2026-09-22 +C16330 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16330 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16330 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-22 +C16331 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16331 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16331 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-22 +C16332 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16332 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16332 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-22 +C16333 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16333 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23?,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16333 InChIKey OMDQVIUYDJAWHX-GCCFKKQCSA-I Marvin 26.1 7 2026-09-22 +C16334 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16334 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16334 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-22 +C16335 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16335 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16335 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-22 +C16336 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16336 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16336 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-22 +C16337 SMILE CC\C=C/C[C@H]1[C@@H](CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16337 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21?,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16337 InChIKey YUFHOTSRMDFGNS-JLOQOMCUSA-I Marvin 26.1 7 2026-09-22 +C16338 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C16338 InChI 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InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16339 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-22 +C16340 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-22 +C16340 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-22 +C16340 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-22 +C16341 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](OO)C([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C16341 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C16341 InChIKey BFDKCISGMFXZOW-KITAFTRQSA-M Marvin 26.1 7 2026-09-22 +C16342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCC[C@@H](O)C([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16342 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h3-4,6-7,9-10,17,19H,2,5,8,11-16H2,1H3,(H,20,21)/p-1/b4-3-,7-6-,10-9-/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16342 InChIKey JQXGCBKGIBTCHY-KITAFTRQSA-M Marvin 26.1 7 2026-09-22 +C16343 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC=O C17H28O 0 Marvin 26.1 7 2026-09-22 +C16343 InChI InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h3-4,6-7,9-10,17H,2,5,8,11-16H2,1H3/b4-3-,7-6-,10-9- C17H28O 0 Marvin 26.1 7 2026-09-22 +C16343 InChIKey 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InChI=1S/C18H30O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,7,9,13,15,17,19H,4-6,8,10-12,14,16H2,1H3,(H,20,21)/p-1/b3-2-,9-7-,15-13- C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C16346 InChIKey PSQSSLVXOIJSMX-XAFOFORCSA-M Marvin 26.1 7 2026-09-22 +C16347 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@@H](O)C1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +C16347 InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-22 +C16347 InChIKey GJFBHWJTMDTLNX-UWCSZFODSA-N Marvin 26.1 7 2026-09-22 +C16348 SMILE Cl\C=C/C=O C3H3ClO 0 Marvin 26.1 7 2026-09-22 +C16348 InChI InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H/b2-1- C3H3ClO 0 Marvin 26.1 7 2026-09-22 +C16348 InChIKey ZSOPPQGHWJVKJB-UPHRSURJSA-N Marvin 26.1 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InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-4-7-20(40)21(41)9-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O18 0 Marvin 26.1 7 2026-09-22 +C16350 InChIKey NHTJKRAGLGHCLR-AQAMAIGXSA-N Marvin 26.1 7 2026-09-22 +C16351 SMILE OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C36H36O19 0 Marvin 26.1 7 2026-09-22 +C16351 InChI InChI=1S/C36H36O19/c37-12-24-28(44)30(46)32(48)36(54-24)53-23-11-18-21(51-34(23)15-7-19(40)27(43)20(41)8-15)9-17(39)10-22(18)52-35-33(49)31(47)29(45)25(55-35)13-50-26(42)6-3-14-1-4-16(38)5-2-14/h1-11,24-25,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O19 0 Marvin 26.1 7 2026-09-22 +C16351 InChIKey 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InChI=1S/C42H46O25/c43-11-25-30(51)33(54)36(57)41(65-25)63-23-7-15(6-20(48)29(23)50)39-24(64-42-37(58)34(55)31(52)26(12-44)66-42)10-17-21(61-39)8-16(45)9-22(17)62-40-38(59)35(56)32(53)27(67-40)13-60-28(49)4-2-14-1-3-18(46)19(47)5-14/h1-10,25-27,30-38,40-44,51-59H,11-13H2,(H4-,45,46,47,48,49,50)/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1 C42H46O25 0 Marvin 26.1 7 2026-09-22 +C16354 InChIKey BIBNUKILYWNEFA-XQCSBWSISA-N Marvin 26.1 7 2026-09-22 +C16355 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-22 +C16355 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-22 +C16355 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16356 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +C16356 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +C16356 InChIKey NOFNCLGCUJJPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16357 SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +C16357 InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +C16357 InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16358 SMILE CN1C([O-])=Nc2[nH]cnc2C1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +C16358 InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +C16358 InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16359 SMILE CN1C([O-])=Nc2[nH]c([O-])nc2C1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +C16359 InChI InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +C16359 InChIKey QFDRTQONISXGJA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16360 SMILE CN1c2nc(O)n(C)c2C([O-])=NC1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +C16360 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +C16360 InChIKey HMLZLHKHNBLLJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16361 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +C16361 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +C16361 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16362 SMILE C[NH+]=C([O-])N(C)C1N=C([O-])N(C)C1=O C7H11N4O3 -1 Marvin 26.1 7 2026-09-22 +C16362 InChI InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)/p-1 C7H11N4O3 -1 Marvin 26.1 7 2026-09-22 +C16362 InChIKey SUPBSHBVIKDGQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16363 SMILE CNC([O-])=[NH2+] C2H6N2O 0 Marvin 26.1 7 2026-09-22 +C16363 InChI InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5) C2H6N2O 0 Marvin 26.1 7 2026-09-22 +C16363 InChIKey XGEGHDBEHXKFPX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +C16367 InChI InChI=1S/C30H26O15/c31-14-8-17(33)15-10-22(29(43-21(15)9-14)13-6-19(35)25(38)20(36)7-13)44-30-28(41)27(40)26(39)23(45-30)11-42-24(37)4-2-12-1-3-16(32)18(34)5-12/h1-10,23,26-28,30,39-41H,11H2,(H6-,31,32,33,34,35,36,37,38)/t23-,26-,27+,28-,30-/m1/s1 C30H26O15 0 Marvin 26.1 7 2026-09-22 +C16367 InChIKey CPESTIBYQUOXSA-LHRGPQAGSA-N Marvin 26.1 7 2026-09-22 +C16368 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=Cc3c(O)cc(O)cc3OC2=C2C=CC(=O)C=C2)[C@H](O)[C@H]1O C30H26O12 0 Marvin 26.1 7 2026-09-22 +C16368 InChI InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-26(36)27(37)28(38)30(42-24)41-23-13-20-21(34)11-19(33)12-22(20)40-29(23)16-4-8-18(32)9-5-16/h1-13,24,26-28,30,36-38H,14H2,(H3-,31,32,33,34,35)/t24-,26-,27+,28-,30-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +C16368 InChIKey VZPBBOAZFCREMQ-SHPGVJHPSA-N Marvin 26.1 7 2026-09-22 +C16369 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)c(O)c2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-22 +C16369 InChI InChI=1S/C30H26O14/c31-15-9-19(34)16-11-23(29(42-22(16)10-15)14-3-5-18(33)21(36)8-14)43-30-28(40)27(39)26(38)24(44-30)12-41-25(37)6-2-13-1-4-17(32)20(35)7-13/h1-11,24,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t24-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-22 +C16369 InChIKey RTVUMLBJQCCROY-SHPGVJHPSA-N Marvin 26.1 7 2026-09-22 +C16370 SMILE O[C@@H]1[C@@H](C[O+]=C([O-])C=Cc2ccc(O)cc2)O[C@@H](OC2=C(OC3=CC(O)=CC(=O)C3=C2)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O C30H26O14 0 Marvin 26.1 7 2026-09-22 +C16370 InChI InChI=1S/C30H26O14/c31-15-4-1-13(2-5-15)3-6-24(36)41-12-23-26(38)27(39)28(40)30(44-23)43-22-11-17-18(33)9-16(32)10-21(17)42-29(22)14-7-19(34)25(37)20(35)8-14/h1-11,23,26-28,30,38-40H,12H2,(H5-,31,32,33,34,35,36,37)/t23-,26-,27+,28-,30-/m1/s1 C30H26O14 0 Marvin 26.1 7 2026-09-22 +C16370 InChIKey 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InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-22(51-34(24)15-3-5-19(40)21(42)8-15)9-16(38)10-23(17)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)20(41)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 C36H36O19 0 Marvin 26.1 7 2026-09-22 +C16372 InChIKey DBWNTBWELCRVQD-AQAMAIGXSA-N Marvin 26.1 7 2026-09-22 +C16373 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@H]2Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)O[C@@H]([C@H]1O)C([O-])=O C30H28O20 -2 Marvin 26.1 7 2026-09-22 +C16373 InChI InChI=1S/C30H30O20/c31-10-4-13(33)11-6-16(25(46-15(11)5-10)9-1-2-12(32)14(34)3-9)47-30-27(50-29-24(42)21(39)23(41)26(49-29)28(43)44)22(40)20(38)17(48-30)8-45-19(37)7-18(35)36/h1-6,17,20-24,26-27,29-30,38-42H,7-8H2,(H5-,31,32,33,34,35,36,43,44)/p-2/t17-,20-,21+,22+,23+,24-,26+,27-,29+,30-/m1/s1 C30H28O20 -2 Marvin 26.1 7 2026-09-22 +C16373 InChIKey QOHDMYMGZLODBT-HMYIHKNWSA-L Marvin 26.1 7 2026-09-22 +C16374 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16374 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16374 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-22 +C16375 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16375 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33?,34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16375 InChIKey JJCGUWRDULVWQG-MOYVEXGTSA-I Marvin 26.1 7 2026-09-22 +C16376 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16376 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16376 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +C16386 SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +C16386 InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 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InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2-/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-22 +C16441 InChIKey IRILMCCKFANGJQ-BAJUWZQUSA-L Marvin 26.1 7 2026-09-22 +C16443 SMILE C\C(CO)=C/CNc1ncnc2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +C16443 InChI InChI=1S/C16H23N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h2,6-7,9,11-13,16,22-26H,3-5H2,1H3,(H,17,18,19)/b8-2+/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +C16443 InChIKey HTDHRCLVWUEXIS-HNVSNYHQSA-N Marvin 26.1 7 2026-09-22 +C16444 SMILE Nc1ccc(cc1)-c1ccc(N)cc1 C12H12N2 0 Marvin 26.1 7 2026-09-22 +C16444 InChI InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 C12H12N2 0 Marvin 26.1 7 2026-09-22 +C16444 InChIKey HFACYLZERDEVSX-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C15H23N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h6-9,11-12,15,21-24H,2-5H2,1H3,(H,16,17,18)/t8?,9-,11-,12-,15-/m1/s1 C15H23N5O5 0 Marvin 26.1 7 2026-09-22 +C16447 InChIKey DBVVQDGIJAUEAZ-YXYADJKSSA-N Marvin 26.1 7 2026-09-22 +C16448 SMILE CC(CCNc1nc[nH]c2ncnc12)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +C16448 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8?,9-,11-,12+,13-,16-/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +C16448 InChIKey QRZHDHJUYBONQQ-UFZVAZPKSA-N Marvin 26.1 7 2026-09-22 +C16449 SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +C16449 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2-/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +C16449 InChIKey GOSWTRUMMSCNCW-BAJUWZQUSA-N Marvin 26.1 7 2026-09-22 +C16450 SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-22 +C16450 InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-22 +C16450 InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16452 SMILE O=NN1CCCC1c1cccnc1 C9H11N3O 0 Marvin 26.1 7 2026-09-22 +C16452 InChI InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 C9H11N3O 0 Marvin 26.1 7 2026-09-22 +C16452 InChIKey XKABJYQDMJTNGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16453 SMILE CN(CCCC(=O)c1cccnc1)N=O C10H13N3O2 0 Marvin 26.1 7 2026-09-22 +C16453 InChI InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3 C10H13N3O2 0 Marvin 26.1 7 2026-09-22 +C16453 InChIKey FLAQQSHRLBFIEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16454 SMILE [Rn] Rn 0 Marvin 26.1 7 2026-09-22 +C16454 InChI InChI=1S/Rn Rn 0 Marvin 26.1 7 2026-09-22 +C16454 InChIKey SYUHGPGVQRZVTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16455 SMILE [224Ra] Ra 0 Marvin 26.1 7 2026-09-22 +C16455 InChI InChI=1S/Ra.2H/i1-2;; H2Ra 0 Marvin 26.1 7 2026-09-22 +C16455 InChIKey DQXWBJUMYKQGMA-XFAAJJICSA-N Marvin 26.1 7 2026-09-22 +C16456 SMILE [Ra] Ra 0 Marvin 26.1 7 2026-09-22 +C16456 InChI InChI=1S/Ra.2H H2Ra 0 Marvin 26.1 7 2026-09-22 +C16456 InChIKey DQXWBJUMYKQGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16457 SMILE [228Ra] Ra 0 Marvin 26.1 7 2026-09-22 +C16457 InChI InChI=1S/Ra.2H/i1+2;; H2Ra 0 Marvin 26.1 7 2026-09-22 +C16457 InChIKey DQXWBJUMYKQGMA-AEAMRFAVSA-N Marvin 26.1 7 2026-09-22 +C16460 SMILE [Be] Be 0 Marvin 26.1 7 2026-09-22 +C16460 InChI InChI=1S/Be.2H H2Be 0 Marvin 26.1 7 2026-09-22 +C16460 InChIKey RWASOQSEFLDYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16461 SMILE CC(C)=CCC\C(C)=C\C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C16461 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7+ C10H15O2 -1 Marvin 26.1 7 2026-09-22 +C16461 InChIKey ZHYZQXUYZJNEHD-VQHVLOKHSA-M Marvin 26.1 7 2026-09-22 +C16462 SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-22 +C16462 InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-22 +C16462 InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16463 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +C16463 InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +C16463 InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-22 +C16464 SMILE CC(CCC=C(C)C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16464 InChI InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16464 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-22 +C16465 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16465 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16465 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-22 +C16466 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16466 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16466 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +C16468 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16468 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16468 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-22 +C16469 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16469 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16469 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-22 +C16470 SMILE CC(C)=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16470 InChI InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16470 InChIKey BEYYLHUMFMWPLH-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +C16471 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16471 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C16471 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +C16472 SMILE Oc1cccc(F)c1O C6H5FO2 0 Marvin 26.1 7 2026-09-22 +C16472 InChI InChI=1S/C6H5FO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-22 +C16472 InChIKey DXOSJQLIRGXWCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16473 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-22 +C16473 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-22 +C16473 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16474 SMILE [O-]C(=O)\C=C/C(/F)=C\C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-22 +C16474 InChI InChI=1S/C6H5FO4/c7-4(3-6(10)11)1-2-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H3FO4 -2 Marvin 26.1 7 2026-09-22 +C16474 InChIKey OZSAECPLLVFZIE-BXTBVDPRSA-L Marvin 26.1 7 2026-09-22 +C16475 SMILE [O-]C(=O)\C=C/C=C(/F)C([O-])=O C6H3FO4 -2 Marvin 26.1 7 2026-09-22 +C16475 InChI 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COC(=O)\C=C(/C)CC\C=C(/C)CC[C@H]1O[C@]1(C)CO C16H26O4 0 Marvin 26.1 7 2026-09-22 +C16508 InChI InChI=1S/C16H26O4/c1-12(8-9-14-16(3,11-17)20-14)6-5-7-13(2)10-15(18)19-4/h6,10,14,17H,5,7-9,11H2,1-4H3/b12-6+,13-10+/t14-,16-/m1/s1 C16H26O4 0 Marvin 26.1 7 2026-09-22 +C16508 InChIKey SQVPMPJSJJNPOS-TWAVMNLWSA-N Marvin 26.1 7 2026-09-22 +C16509 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-22 +C16509 InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-22 +C16509 InChIKey AJPPBYXIXOLGAV-QHKDMNIJSA-N Marvin 26.1 7 2026-09-22 +C16511 SMILE [NH3+][C@@H](CCS([O-])(=O)=O)C([O-])=O C4H8NO5S -1 Marvin 26.1 7 2026-09-22 +C16511 InChI InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1/t3-/m0/s1 C4H8NO5S -1 Marvin 26.1 7 2026-09-22 +C16511 InChIKey VBOQYPQEPHKASR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C16512 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-22 +C16512 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-22 +C16512 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16513 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +C16513 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-22 +C16513 InChIKey YUFFSWGQGVEMMI-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +C16516 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-22 +C16516 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-22 +C16516 InChIKey NPTAQBFHUNRJAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16517 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-22 +C16517 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-22 +C16517 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-22 +C16518 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=O C13H15N3O3S 0 Marvin 26.1 7 2026-09-22 +C16518 InChI InChI=1S/C13H15N3O3S/c14-10(13(17)18)7-20-12(16-19)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15,19H,5,7,14H2,(H,17,18)/b16-12-/t10-/m0/s1 C13H15N3O3S 0 Marvin 26.1 7 2026-09-22 +C16518 InChIKey GREVXYZKHGJYAU-HPCMQXCGSA-N Marvin 26.1 7 2026-09-22 +C16519 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-22 +C16519 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,4,7,9,11-12,18H,1,3,5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t7-,9+,11-,12-/m1/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-22 +C16519 InChIKey XYCATPIYKOARSZ-OAIFWDMCSA-K Marvin 26.1 7 2026-09-22 +C16520 SMILE CCCCCC\C=C/CCCCCCCC(=O)S[*] C16H29ORS 0 Marvin 26.1 7 2026-09-22 +C16521 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-22 +C16521 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-22 +C16521 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16522 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-22 +C16522 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-22 +C16522 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +C16523 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-22 +C16523 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-22 +C16523 InChIKey YNAFMBLTFSPCAE-ZPROQBANSA-O Marvin 26.1 7 2026-09-22 +C16524 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +C16524 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32?,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +C16524 InChIKey DLACRDONFBNRSP-UHTFTNQHSA-O Marvin 26.1 7 2026-09-22 +C16525 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +C16525 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +C16525 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +C16526 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-22 +C16526 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-22 +C16526 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +C16527 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-22 +C16527 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-22 +C16527 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +C16528 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16528 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16528 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +C16529 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16529 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16529 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-22 +C16530 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16530 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16530 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-22 +C16531 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16531 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16531 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-22 +C16532 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16532 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16532 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-22 +C16533 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-22 +C16533 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-22 +C16533 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +C16534 SMILE CC\C=C\C\C=C\C\C=C\CCCCCCCCCCCC([O-])=O C22H37O2 -1 Marvin 26.1 7 2026-09-22 +C16534 InChI InChI=1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10H,2,5,8,11-21H2,1H3,(H,23,24)/p-1/b4-3+,7-6+,10-9+ C22H37O2 -1 Marvin 26.1 7 2026-09-22 +C16534 InChIKey WBBQTNCISCKUMU-IUQGRGSQSA-M Marvin 26.1 7 2026-09-22 +C16535 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +C16535 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +C16535 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16536 SMILE CCCCCCC\C=C\CCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-22 +C16536 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/p-1/b9-8+ C17H31O2 -1 Marvin 26.1 7 2026-09-22 +C16536 InChIKey QSBYPNXLFMSGKH-CMDGGOBGSA-M Marvin 26.1 7 2026-09-22 +C16537 SMILE CCCCCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-22 +C16537 InChI InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-22 +C16537 InChIKey WQEPLUUGTLDZJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16538 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +C16538 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +C16538 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-22 +C16540 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C35H35MgN4O6 1 Marvin 26.1 7 2026-09-22 +C16540 InChI InChI=1S/C35H36N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-13,16,20,31,36-37,40H,1,8-10,14H2,2-6H3,(H,41,42);/q;+2/p-1/b22-11-,23-11-,24-12-,25-13-,26-12-,27-13-,32-30-;/t16-,20-,31+;/m0./s1 C35H35MgN4O6 1 Marvin 26.1 7 2026-09-22 +C16540 InChIKey XSCIIJKYKQTGAH-YYYKKKMMSA-M Marvin 26.1 7 2026-09-22 +C16541 SMILE [Mg++].CCC1=C2C=C3N=C4\C([C@@H](C(=O)OC)C(=O)C4=C3C)=C3/[NH+]=C(C=C4[N-]C(=CC(=[NH+]2)C1=C[O-])C(C=C)=C4C)[C@@H](C)[C@@H]3CCC([O-])=O C35H33MgN4O6 1 Marvin 26.1 7 2026-09-22 +C16541 InChI InChI=1S/C35H34N4O6.Mg/c1-7-18-15(3)22-11-23-16(4)20(9-10-28(41)42)32(38-23)30-31(35(44)45-6)34(43)29-17(5)24(39-33(29)30)12-26-19(8-2)21(14-40)27(37-26)13-25(18)36-22;/h7,11-14,16,20,31H,1,8-10H2,2-6H3,(H3,36,37,38,39,40,41,42,43);/q;+2/p-1/t16-,20-,31+;/m0./s1 C35H33MgN4O6 1 Marvin 26.1 7 2026-09-22 +C16541 InChIKey QPDWBRHRBKXUNS-IEEIVXFASA-M Marvin 26.1 7 2026-09-22 +C16542 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH2+]CCCCC([O-])=O)cc12 C33H38N4O8 0 Marvin 26.1 7 2026-09-22 +C16542 InChI InChI=1S/C33H38N4O8/c1-3-21-22-15-20(45-32(42)36-13-10-19(11-14-36)34-12-6-5-7-28(38)39)8-9-26(22)35-29-23(21)17-37-27(29)16-25-24(30(37)40)18-44-31(41)33(25,43)4-2/h8-9,15-16,19,34,43H,3-7,10-14,17-18H2,1-2H3,(H,38,39)/t33-/m0/s1 C33H38N4O8 0 Marvin 26.1 7 2026-09-22 +C16542 InChIKey BSVVZICJFYZDJJ-XIFFEERXSA-N Marvin 26.1 7 2026-09-22 +C16543 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC([NH3+])CC3)cc12 C28H31N4O6 1 Marvin 26.1 7 2026-09-22 +C16543 InChI InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/p+1/t28-/m0/s1 C28H31N4O6 1 Marvin 26.1 7 2026-09-22 +C16543 InChIKey APWFTHDYKJHNEV-NDEPHWFRSA-O Marvin 26.1 7 2026-09-22 +C16544 SMILE CC(O)C(=C(/c1ccccc1)c1ccc(OCC[NH+](C)C)cc1)\c1ccccc1 C26H30NO2 1 Marvin 26.1 7 2026-09-22 +C16544 InChI InChI=1S/C26H29NO2/c1-20(28)25(21-10-6-4-7-11-21)26(22-12-8-5-9-13-22)23-14-16-24(17-15-23)29-19-18-27(2)3/h4-17,20,28H,18-19H2,1-3H3/p+1/b26-25- C26H30NO2 1 Marvin 26.1 7 2026-09-22 +C16544 InChIKey BPHFBQJMFWCHGH-QPLCGJKRSA-O Marvin 26.1 7 2026-09-22 +C16545 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[O-])cc1)c1ccccc1 C26H29NO2 0 Marvin 26.1 7 2026-09-22 +C16545 InChI InChI=1S/C26H29NO2/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)29-20-19-27(2,3)28/h5-18H,4,19-20H2,1-3H3/b26-25- C26H29NO2 0 Marvin 26.1 7 2026-09-22 +C16545 InChIKey YAASNACECBQAFW-QPLCGJKRSA-N Marvin 26.1 7 2026-09-22 +C16546 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO 1 Marvin 26.1 7 2026-09-22 +C16546 InChI InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/p+1/b25-24- C25H28NO 1 Marvin 26.1 7 2026-09-22 +C16546 InChIKey NYDCDZSEEAUOHN-IZHYLOQSSA-O Marvin 26.1 7 2026-09-22 +C16547 SMILE CC\C(=C(/c1ccc(O)cc1)c1ccc(OCC[NH2+]C)cc1)c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-22 +C16547 InChI InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-22 +C16547 InChIKey MHJBZVSGOZTKRH-IZHYLOQSSA-O Marvin 26.1 7 2026-09-22 +C16548 SMILE CC\C(=C(/c1ccccc1)c1ccc(OCC[NH3+])cc1)c1ccccc1 C24H26NO 1 Marvin 26.1 7 2026-09-22 +C16548 InChI InChI=1S/C24H25NO/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16H,2,17-18,25H2,1H3/p+1/b24-23- C24H26NO 1 Marvin 26.1 7 2026-09-22 +C16548 InChIKey MCJKBWHDNUSJLW-VHXPQNKSSA-O Marvin 26.1 7 2026-09-22 +C16549 SMILE C[NH2+]CCOc1ccc(cc1)C(=C(\C(C)O)c1ccccc1)\c1ccccc1 C25H28NO2 1 Marvin 26.1 7 2026-09-22 +C16549 InChI InChI=1S/C25H27NO2/c1-19(27)24(20-9-5-3-6-10-20)25(21-11-7-4-8-12-21)22-13-15-23(16-14-22)28-18-17-26-2/h3-16,19,26-27H,17-18H2,1-2H3/p+1/b25-24- C25H28NO2 1 Marvin 26.1 7 2026-09-22 +C16549 InChIKey GREXPZNIZPCGIV-IZHYLOQSSA-O Marvin 26.1 7 2026-09-22 +C16550 SMILE ClCCNP1(=O)NCCCO1 C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-22 +C16550 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-22 +C16550 InChIKey DZKGMGPLDJOVCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16551 SMILE NP(=O)(OCCCO)N(CCCl)CCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16551 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-11(5-3-9)15(10,13)14-7-1-6-12/h12H,1-7H2,(H2,10,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16551 InChIKey BZGFIGVSVQRQBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16552 SMILE ClCC[NH2+]CCCl C4H10Cl2N 1 Marvin 26.1 7 2026-09-22 +C16552 InChI InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2/p+1 C4H10Cl2N 1 Marvin 26.1 7 2026-09-22 +C16552 InChIKey TXFLGZOGNOOEFZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16553 SMILE OC1CCOP(=O)(NCCCl)N1CCCl C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16553 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h7,12H,1-6H2,(H,10,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16553 InChIKey JHUJMHKRHQPBRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16554 SMILE ClCCNP1(=O)OCCC(=O)N1CCCl C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16554 InChI InChI=1S/C7H13Cl2N2O3P/c8-2-4-10-15(13)11(5-3-9)7(12)1-6-14-15/h1-6H2,(H,10,13) C7H13Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16554 InChIKey PEZLCTIXHCOEOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16555 SMILE NP1(=O)OCCCN1CCCl C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-22 +C16555 InChI InChI=1S/C5H12ClN2O2P/c6-2-4-8-3-1-5-10-11(8,7)9/h1-5H2,(H2,7,9) C5H12ClN2O2P 0 Marvin 26.1 7 2026-09-22 +C16555 InChIKey ROGLJLJCDSTWBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16556 SMILE ClCCNP(=O)(NCCCl)OCCC=O C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16556 InChI InChI=1S/C7H15Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h6H,1-5,7H2,(H2,10,11,13) C7H15Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16556 InChIKey IPTJZZUYNOWWHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16557 SMILE [O-]C(=O)CCOP(=O)(NCCCl)NCCCl C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-22 +C16557 InChI InChI=1S/C7H15Cl2N2O4P/c8-2-4-10-16(14,11-5-3-9)15-6-1-7(12)13/h1-6H2,(H,12,13)(H2,10,11,14)/p-1 C7H14Cl2N2O4P -1 Marvin 26.1 7 2026-09-22 +C16557 InChIKey DNDBVHDNSYHKLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16558 SMILE OCCCOP(=O)(NCCCl)NCCCl C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16558 InChI InChI=1S/C7H17Cl2N2O3P/c8-2-4-10-15(13,11-5-3-9)14-7-1-6-12/h12H,1-7H2,(H2,10,11,13) C7H17Cl2N2O3P 0 Marvin 26.1 7 2026-09-22 +C16558 InChIKey JOAQXFLTMDRBOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16559 SMILE [O-]P(=O)(NCCCl)NCCCl C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-22 +C16559 InChI InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)/p-1 C4H10Cl2N2O2P -1 Marvin 26.1 7 2026-09-22 +C16559 InChIKey BKCJZNIZRWYHBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16560 SMILE CC[NH+](CC)CC([O-])=[NH+]c1c(C)ccc(O)c1C C14H23N2O2 1 Marvin 26.1 7 2026-09-22 +C16560 InChI InChI=1S/C14H22N2O2/c1-5-16(6-2)9-13(18)15-14-10(3)7-8-12(17)11(14)4/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)/p+1 C14H23N2O2 1 Marvin 26.1 7 2026-09-22 +C16560 InChIKey PMGUCIDDSCRAMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16561 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)cccc1C C12H19N2O 1 Marvin 26.1 7 2026-09-22 +C16561 InChI InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)/p+1 C12H19N2O 1 Marvin 26.1 7 2026-09-22 +C16561 InChIKey WRMRXPASUROZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16562 SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C20H41N7O5S 0 Marvin 26.1 7 2026-09-22 +C16562 InChI InChI=1S/C20H41N7O5S/c21-7-3-10-23-8-1-2-9-24-11-4-12-25-18(29)13-26-19(30)16(14-33)27-17(28)6-5-15(22)20(31)32/h15-16,23-24,33H,1-14,21-22H2,(H,25,29)(H,26,30)(H,27,28)(H,31,32)/t15-,16-/m0/s1 C20H41N7O5S 0 Marvin 26.1 7 2026-09-22 +C16562 InChIKey JMWFFJATYDQZCI-HOTGVXAUSA-N Marvin 26.1 7 2026-09-22 +C16563 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-22 +C16563 InChI InChI=1S/C30H56N10O10S2/c31-19(29(47)48)5-7-23(41)39-21(17-51)27(45)37-15-25(43)35-13-3-11-33-9-1-2-10-34-12-4-14-36-26(44)16-38-28(46)22(18-52)40-24(42)8-6-20(32)30(49)50/h19-22,33-34,51-52H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H52N10O10S2 -4 Marvin 26.1 7 2026-09-22 +C16563 InChIKey DTLYCKOAJLQYOS-CMOCDZPBSA-J Marvin 26.1 7 2026-09-22 +C16564 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CN=C1[O-])C([O-])=O C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-22 +C16564 InChI InChI=1S/C30H54N10O10S2/c31-19(29(47)48)5-7-23(41)39-21-17-51-52-18-22(40-24(42)8-6-20(32)30(49)50)28(46)38-16-26(44)36-14-4-12-34-10-2-1-9-33-11-3-13-35-25(43)15-37-27(21)45/h19-22,33-34H,1-18,31-32H2,(H,35,43)(H,36,44)(H,37,45)(H,38,46)(H,39,41)(H,40,42)(H,47,48)(H,49,50)/p-4/t19-,20-,21-,22-/m0/s1 C30H50N10O10S2 -4 Marvin 26.1 7 2026-09-22 +C16564 InChIKey DPWWQTWIXQZMCE-CMOCDZPBSA-J Marvin 26.1 7 2026-09-22 +C16565 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-22 +C16565 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-22 +C16565 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C16566 SMILE [NH3+]CCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O C18H35N6O5S -1 Marvin 26.1 7 2026-09-22 +C16566 InChI InChI=1S/C18H36N6O5S/c19-7-2-1-3-8-21-9-4-10-22-16(26)11-23-17(27)14(12-30)24-15(25)6-5-13(20)18(28)29/h13-14,21,30H,1-12,19-20H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)/p-1/t13-,14-/m0/s1 C18H35N6O5S -1 Marvin 26.1 7 2026-09-22 +C16566 InChIKey OPWUFXYXNVOKQD-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +C16567 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C16567 InChI InChI=1S/C28H51N9O10S2/c29-17(27(44)45)5-7-21(38)36-19(15-48)25(42)34-13-23(40)32-11-3-1-2-9-31-10-4-12-33-24(41)14-35-26(43)20(16-49)37-22(39)8-6-18(30)28(46)47/h17-20,31,48-49H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H46N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C16567 InChIKey XMVRDWGUVWNOBX-MUGJNUQGSA-I Marvin 26.1 7 2026-09-22 +C16568 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCCN=C([O-])CN=C1[O-])C([O-])=O C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C16568 InChI InChI=1S/C28H49N9O10S2/c29-17(27(44)45)5-7-21(38)36-19-15-48-49-16-20(37-22(39)8-6-18(30)28(46)47)26(43)35-14-24(41)33-12-4-10-31-9-2-1-3-11-32-23(40)13-34-25(19)42/h17-20,31H,1-16,29-30H2,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,38)(H,37,39)(H,44,45)(H,46,47)/p-5/t17-,18-,19-,20-/m0/s1 C28H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +C16568 InChIKey RNFGJWAPSRFYAS-MUGJNUQGSA-I Marvin 26.1 7 2026-09-22 +C16569 SMILE Cc1cccc(C)c1[NH+]=C([O-])C[NH3+] C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C16569 InChI InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C16569 InChIKey IXYVBZOSGGJWCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16570 SMILE Cc1cc(O)cc(C)c1N C8H11NO 0 Marvin 26.1 7 2026-09-22 +C16570 InChI InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-22 +C16570 InChIKey GCWYXRHXGLFVFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16571 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C16571 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +C16571 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16572 SMILE CC[NH2+]CC([O-])=[NH+]c1c(C)ccc(O)c1C C12H19N2O2 1 Marvin 26.1 7 2026-09-22 +C16572 InChI InChI=1S/C12H18N2O2/c1-4-13-7-11(16)14-12-8(2)5-6-10(15)9(12)3/h5-6,13,15H,4,7H2,1-3H3,(H,14,16)/p+1 C12H19N2O2 1 Marvin 26.1 7 2026-09-22 +C16572 InChIKey YITCMQBVWIHTTA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16573 SMILE CCC[NH+]1CCCC[C@H]1C([O-])=[NH+]c1c(C)ccc(O)c1C C17H27N2O2 1 Marvin 26.1 7 2026-09-22 +C16573 InChI InChI=1S/C17H26N2O2/c1-4-10-19-11-6-5-7-14(19)17(21)18-16-12(2)8-9-15(20)13(16)3/h8-9,14,20H,4-7,10-11H2,1-3H3,(H,18,21)/p+1/t14-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-22 +C16573 InChIKey IXOVDWXTIIYVOJ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C16574 SMILE CCC[NH+]1CCCC[C@H]1C(=O)Nc1c(C)cc(O)cc1C C17H27N2O2 1 Marvin 26.1 7 2026-09-22 +C16574 InChI InChI=1S/C17H26N2O2/c1-4-8-19-9-6-5-7-15(19)17(21)18-16-12(2)10-14(20)11-13(16)3/h10-11,15,20H,4-9H2,1-3H3,(H,18,21)/p+1/t15-/m0/s1 C17H27N2O2 1 Marvin 26.1 7 2026-09-22 +C16574 InChIKey BWDXZCNWLNJBBI-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +C16575 SMILE Cc1cccc(C)c1[NH+]=C([O-])[C@@H]1CCCC[NH2+]1 C14H21N2O 1 Marvin 26.1 7 2026-09-22 +C16575 InChI InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/p+1/t12-/m0/s1 C14H21N2O 1 Marvin 26.1 7 2026-09-22 +C16575 InChIKey SILRCGDPZGQJOQ-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +C16576 SMILE COc1ccc2C[C@H]3[NH2+]CC[C@@]45[C@@H](Oc1c24)[C@@H](O)C=C[C@@H]35 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C16576 InChI InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2-5,10-12,16,18-19H,6-8H2,1H3/p+1/t10-,11+,12-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +C16576 InChIKey HKOIXWVRNLGFOR-KOFBORESSA-O Marvin 26.1 7 2026-09-22 +C16577 SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C24H29NO9 0 Marvin 26.1 7 2026-09-22 +C16577 InChI InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1 C24H29NO9 0 Marvin 26.1 7 2026-09-22 +C16577 InChIKey CRWVOYRJXPDBPM-HSCJLHHPSA-N Marvin 26.1 7 2026-09-22 +C16578 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)ccc5O C23H27NO9 0 Marvin 26.1 7 2026-09-22 +C16578 InChI InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 C23H27NO9 0 Marvin 26.1 7 2026-09-22 +C16578 InChIKey GNJCUHZOSOYIEC-GAROZEBRSA-N Marvin 26.1 7 2026-09-22 +C16579 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +C16579 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-22 +C16579 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-22 +C16581 SMILE O[C@@H]1C(O)C([*])OC(=O)[C@H]1O C5H7O5R 0 Marvin 26.1 7 2026-09-22 +C16582 SMILE OC(COC([O-])=N)(COC([O-])=N)c1ccccc1 C11H12N2O5 -2 Marvin 26.1 7 2026-09-22 +C16582 InChI InChI=1S/C11H14N2O5/c12-9(14)17-6-11(16,7-18-10(13)15)8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H2,12,14)(H2,13,15)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-22 +C16582 InChIKey VTXNIAJKDLEHGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16583 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-22 +C16583 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m1/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-22 +C16583 InChIKey LOUWLTSPEXZLSA-MRVPVSSYSA-K Marvin 26.1 7 2026-09-22 +C16584 SMILE Oc1ccc(cc1)C(COC([O-])=N)COC([O-])=N C11H12N2O5 -2 Marvin 26.1 7 2026-09-22 +C16584 InChI InChI=1S/C11H14N2O5/c12-10(15)17-5-8(6-18-11(13)16)7-1-3-9(14)4-2-7/h1-4,8,14H,5-6H2,(H2,12,15)(H2,13,16)/p-2 C11H12N2O5 -2 Marvin 26.1 7 2026-09-22 +C16584 InChIKey PXBZEVLDFAKFLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16586 SMILE OCC(COC([O-])=N)c1ccccc1 C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +C16586 InChI InChI=1S/C10H13NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H2,11,13)/p-1 C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +C16586 InChIKey JQVQIZWJBLGVRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16587 SMILE [O-]C(=N)OCC(C=O)c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C16587 InChI InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C16587 InChIKey XUCMSYZLYLONTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16588 SMILE [O-]C(=O)CCCCC(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C16588 InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C16588 InChIKey HABHUTWTLGRDDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16589 SMILE [O-]C(=O)CCCCCC(=O)C([O-])=O C8H10O5 -2 Marvin 26.1 7 2026-09-22 +C16589 InChI InChI=1S/C8H12O5/c9-6(8(12)13)4-2-1-3-5-7(10)11/h1-5H2,(H,10,11)(H,12,13)/p-2 C8H10O5 -2 Marvin 26.1 7 2026-09-22 +C16589 InChIKey HAGOOZVJLSSXGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16590 SMILE [O-]C(=O)CCCCCC=O C7H11O3 -1 Marvin 26.1 7 2026-09-22 +C16590 InChI InChI=1S/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)/p-1 C7H11O3 -1 Marvin 26.1 7 2026-09-22 +C16590 InChIKey OOFMTFUTWFAVGC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16591 SMILE [O-]C(=N)OCC(C([O-])=O)c1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +C16591 InChI InChI=1S/C10H11NO4/c11-10(14)15-6-8(9(12)13)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +C16591 InChIKey AYRIVCKWIAUVOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16592 SMILE C=C(C=O)c1ccccc1 C9H8O 0 Marvin 26.1 7 2026-09-22 +C16592 InChI InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2 C9H8O 0 Marvin 26.1 7 2026-09-22 +C16592 InChIKey ZFBRJUBOJXNIQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16593 SMILE [O-]C(=O)CCCCCCS C7H13O2S -1 Marvin 26.1 7 2026-09-22 +C16593 InChI InChI=1S/C7H14O2S/c8-7(9)5-3-1-2-4-6-10/h10H,1-6H2,(H,8,9)/p-1 C7H13O2S -1 Marvin 26.1 7 2026-09-22 +C16593 InChIKey AZJTUYPIWZAMTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16594 SMILE C[C@@H](O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H19NO4S -2 Marvin 26.1 7 2026-09-22 +C16594 InChI InChI=1S/C11H21NO4S/c1-8(13)10(11(15)16)12-9(14)6-4-2-3-5-7-17/h8,10,13,17H,2-7H2,1H3,(H,12,14)(H,15,16)/p-2/t8-,10+/m1/s1 C11H19NO4S -2 Marvin 26.1 7 2026-09-22 +C16594 InChIKey MZUIODFZFFPDDR-SCZZXKLOSA-L Marvin 26.1 7 2026-09-22 +C16595 SMILE OC1N=C([O-])OCC1c1ccccc1 C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C16595 InChI InChI=1S/C10H11NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,11,13)/p-1 C10H10NO3 -1 Marvin 26.1 7 2026-09-22 +C16595 InChIKey XZZMJRBYVRSAOS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16596 SMILE OC1=NC(=O)OCC1c1ccccc1 C10H9NO3 0 Marvin 26.1 7 2026-09-22 +C16596 InChI InChI=1S/C10H9NO3/c12-9-8(6-14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13) C10H9NO3 0 Marvin 26.1 7 2026-09-22 +C16596 InChIKey YPIQXPKZXKWWSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16597 SMILE O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-22 +C16597 InChI InChI=1S/C8H12O7/c9-5(10)3-1-2-4(7(12)13)6(11)8(14)15/h4,6,11H,1-3H2,(H,9,10)(H,12,13)(H,14,15)/p-3/t4-,6+/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-22 +C16597 InChIKey KVEBLTAWTCBJNF-UJURSFKZSA-K Marvin 26.1 7 2026-09-22 +C16598 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-22 +C16598 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-22 +C16598 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-22 +C16600 SMILE O[C@H]([C@H](CCCCC([O-])=O)C([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-22 +C16600 InChI InChI=1S/C9H14O7/c10-6(11)4-2-1-3-5(8(13)14)7(12)9(15)16/h5,7,12H,1-4H2,(H,10,11)(H,13,14)(H,15,16)/p-3/t5-,7+/m0/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-22 +C16600 InChIKey NLOCBSDWTSPKMJ-CAHLUQPWSA-K Marvin 26.1 7 2026-09-22 +C16601 SMILE Oc1ccc2N(C([O-])=[NH2+])c3ccccc3C=Cc2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16601 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16601 InChIKey VPZIYMMSJFWLSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16602 SMILE Oc1ccc2C=Cc3ccccc3N(C([O-])=[NH2+])c2c1 C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16602 InChI InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19) C15H12N2O2 0 Marvin 26.1 7 2026-09-22 +C16602 InChIKey QQCFBZCATDIWTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16603 SMILE Oc1cc2C=Cc3ccccc3N(C([O-])=[NH2+])c2cc1O C15H12N2O3 0 Marvin 26.1 7 2026-09-22 +C16603 InChI InChI=1S/C15H12N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8,18-19H,(H2,16,20) C15H12N2O3 0 Marvin 26.1 7 2026-09-22 +C16603 InChIKey YITIUNLDWDJVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16604 SMILE Oc1ccc2Nc3ccccc3C=Cc2c1 C14H11NO 0 Marvin 26.1 7 2026-09-22 +C16604 InChI InChI=1S/C14H11NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9,15-16H C14H11NO 0 Marvin 26.1 7 2026-09-22 +C16604 InChIKey FKCUOSGTQJAUQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16605 SMILE O=C1C=CC2=Nc3ccccc3C=CC2=C1 C14H9NO 0 Marvin 26.1 7 2026-09-22 +C16605 InChI InChI=1S/C14H9NO/c16-12-7-8-14-11(9-12)6-5-10-3-1-2-4-13(10)15-14/h1-9H C14H9NO 0 Marvin 26.1 7 2026-09-22 +C16605 InChIKey CVKDTTCYQAJIAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16606 SMILE [O-]C(=[NH2+])N1C2=CC(=O)C(=O)C=C2C=Cc2ccccc12 C15H10N2O3 0 Marvin 26.1 7 2026-09-22 +C16606 InChI InChI=1S/C15H10N2O3/c16-15(20)17-11-4-2-1-3-9(11)5-6-10-7-13(18)14(19)8-12(10)17/h1-8H,(H2,16,20) C15H10N2O3 0 Marvin 26.1 7 2026-09-22 +C16606 InChIKey GONNJNYLBPEEPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16607 SMILE C[N+](C)([O-])CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C20H21FN2O2 0 Marvin 26.1 7 2026-09-22 +C16607 InChI InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3 C20H21FN2O2 0 Marvin 26.1 7 2026-09-22 +C16607 InChIKey DIOGFDCEWUUSBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16608 SMILE C[NH2+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H20FN2O 1 Marvin 26.1 7 2026-09-22 +C16608 InChI InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3/p+1 C19H20FN2O 1 Marvin 26.1 7 2026-09-22 +C16608 InChIKey PTJADDMMFYXMMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16609 SMILE [NH3+]CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H18FN2O 1 Marvin 26.1 7 2026-09-22 +C16609 InChI InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2/p+1 C18H18FN2O 1 Marvin 26.1 7 2026-09-22 +C16609 InChIKey RKUKMUWCRLRPEJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16610 SMILE [O-]C(=O)CCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-22 +C16610 InChI InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)/p-1 C18H13FNO3 -1 Marvin 26.1 7 2026-09-22 +C16610 InChIKey JSYNRZJODZWUKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16611 SMILE OCCCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 C19H18FNO2 0 Marvin 26.1 7 2026-09-22 +C16611 InChI InChI=1S/C19H18FNO2/c20-17-6-4-16(5-7-17)19(9-1-2-10-22)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,1-2,9-10,13H2 C19H18FNO2 0 Marvin 26.1 7 2026-09-22 +C16611 InChIKey PWOQCUKWOSNQHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16612 SMILE Fc1ccc(cc1)C1(CCC=O)OCc2cc(ccc12)C#N C18H14FNO2 0 Marvin 26.1 7 2026-09-22 +C16612 InChI InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2 C18H14FNO2 0 Marvin 26.1 7 2026-09-22 +C16612 InChIKey BBYAFETUIKMLSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16613 SMILE Oc1nc2[nH]c([O-])nc2c([S-])[nH+]1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-22 +C16613 InChI InChI=1S/C5H4N4O2S/c10-4-6-1-2(7-4)8-5(11)9-3(1)12/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O2S -1 Marvin 26.1 7 2026-09-22 +C16613 InChIKey SXHQUGJSTGOXMD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16614 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-22 +C16614 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-22 +C16614 InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16615 SMILE CSc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H13N4O7PS -2 Marvin 26.1 7 2026-09-22 +C16615 InChI InChI=1S/C11H15N4O7PS/c1-24-10-6-9(12-3-13-10)15(4-14-6)11-8(17)7(16)5(22-11)2-21-23(18,19)20/h3-5,7-8,11,16-17H,2H2,1H3,(H2,18,19,20)/p-2/t5-,7-,8-,11-/m1/s1 C11H13N4O7PS -2 Marvin 26.1 7 2026-09-22 +C16615 InChIKey BMYFUCYXRGTQQL-IOSLPCCCSA-L Marvin 26.1 7 2026-09-22 +C16616 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-22 +C16616 InChI InChI=1S/C10H14N4O10P2S/c15-6-4(1-22-26(20,21)24-25(17,18)19)23-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,11,12,27)(H2,17,18,19)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O10P2S -3 Marvin 26.1 7 2026-09-22 +C16616 InChIKey MHJZYMCYLFGDRD-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +C16617 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c([S-])[nH+]cnc12 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-22 +C16617 InChI InChI=1S/C10H15N4O13P3S/c15-6-4(1-24-29(20,21)27-30(22,23)26-28(17,18)19)25-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)31/h2-4,6-7,10,15-16H,1H2,(H,20,21)(H,22,23)(H,11,12,31)(H2,17,18,19)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O13P3S -4 Marvin 26.1 7 2026-09-22 +C16617 InChIKey GQNRDWAOABGWGP-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +C16618 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c([S-])[nH+]c(O)nc12 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-22 +C16618 InChI InChI=1S/C10H13N4O8PS/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-2-11-4-7(14)12-10(17)13-8(4)24/h2-3,5-6,9,15-16H,1H2,(H2,18,19,20)(H2,12,13,17,24)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O8PS -2 Marvin 26.1 7 2026-09-22 +C16618 InChIKey WMRIOGFRJLQENF-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +C16619 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1[CH-]OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[S-] C10H11N5O7PS -3 Marvin 26.1 7 2026-09-22 +C16619 InChI InChI=1S/C10H12N5O7PS/c11-10-13-7-4(8(24)14-10)12-2-15(7)9-6(17)5(16)3(22-9)1-21-23(18,19)20/h1-3,5-6,9,16-17H,(H4-,11,13,14,18,19,20,24)/q-2/p-1/t3-,5-,6-,9-/m1/s1 C10H11N5O7PS -3 Marvin 26.1 7 2026-09-22 +C16619 InChIKey PZXNBWCTFADBGL-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +C16620 SMILE CSC1=NC(=[NH2+])[N-]c2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7PS -2 Marvin 26.1 7 2026-09-22 +C16620 InChI InChI=1S/C11H15N5O7PS/c1-25-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(23-10)2-22-24(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H3-,12,14,15,19,20,21)/q-1/p-1/t4-,6-,7-,10-/m1/s1 C11H14N5O7PS -2 Marvin 26.1 7 2026-09-22 +C16620 InChIKey FIKVZJGSYFMWCP-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C16621 SMILE Cn1cnc(c1)[N+]([O-])=O C4H5N3O2 0 Marvin 26.1 7 2026-09-22 +C16621 InChI InChI=1S/C4H5N3O2/c1-6-2-4(5-3-6)7(8)9/h2-3H,1H3 C4H5N3O2 0 Marvin 26.1 7 2026-09-22 +C16621 InChIKey HSCOLDQJZRZQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16622 SMILE CC(O)=NN=C(C)[O-] C4H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C16622 InChI InChI=1S/C4H8N2O2/c1-3(7)5-6-4(2)8/h1-2H3,(H,5,7)(H,6,8)/p-1 C4H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C16622 InChIKey ZLHNYIHIHQEHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16623 SMILE [O-]C(=O)CNC(=O)c1ccncc1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C16623 InChI InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-1-3-9-4-2-6/h1-4H,5H2,(H,10,13)(H,11,12)/p-1 C8H7N2O3 -1 Marvin 26.1 7 2026-09-22 +C16623 InChIKey HKCLSDCBERVTCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16624 SMILE C\C(=N/NC(=O)c1ccncc1)C([O-])=O C9H8N3O3 -1 Marvin 26.1 7 2026-09-22 +C16624 InChI InChI=1S/C9H9N3O3/c1-6(9(14)15)11-12-8(13)7-2-4-10-5-3-7/h2-5H,1H3,(H,12,13)(H,14,15)/p-1/b11-6+ C9H8N3O3 -1 Marvin 26.1 7 2026-09-22 +C16624 InChIKey ZGGPNDKKJIWQJU-IZZDOVSWSA-M Marvin 26.1 7 2026-09-22 +C16625 SMILE [O-]C(=O)CC\C(=N/NC(=O)c1ccncc1)C([O-])=O C11H9N3O5 -2 Marvin 26.1 7 2026-09-22 +C16625 InChI InChI=1S/C11H11N3O5/c15-9(16)2-1-8(11(18)19)13-14-10(17)7-3-5-12-6-4-7/h3-6H,1-2H2,(H,14,17)(H,15,16)(H,18,19)/p-2/b13-8+ C11H9N3O5 -2 Marvin 26.1 7 2026-09-22 +C16625 InChIKey CCBSJXHUMYNUKH-MDWZMJQESA-L Marvin 26.1 7 2026-09-22 +C16626 SMILE CCCS(=O)(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O4S 0 Marvin 26.1 7 2026-09-22 +C16626 InChI InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O4S 0 Marvin 26.1 7 2026-09-22 +C16626 InChIKey CLSJYOLYMZNKJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16627 SMILE CCCS(=O)(=O)c1ccc2NC(=[NH2+])Nc2c1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-22 +C16627 InChI InChI=1S/C10H13N3O2S/c1-2-5-16(14,15)7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6H,2,5H2,1H3,(H3,11,12,13)/p+1 C10H14N3O2S 1 Marvin 26.1 7 2026-09-22 +C16627 InChIKey WTPBIYSMFKUQKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16628 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CC(C)O C12H15N3O5S 0 Marvin 26.1 7 2026-09-22 +C16628 InChI InChI=1S/C12H15N3O5S/c1-7(16)6-21(18,19)8-3-4-9-10(5-8)14-11(13-9)15-12(17)20-2/h3-5,7,16H,6H2,1-2H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-22 +C16628 InChIKey HXRHOFREEVMBGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16629 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)(=O)CCCO C12H15N3O5S 0 Marvin 26.1 7 2026-09-22 +C16629 InChI InChI=1S/C12H15N3O5S/c1-20-12(17)15-11-13-9-4-3-8(7-10(9)14-11)21(18,19)6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C12H15N3O5S 0 Marvin 26.1 7 2026-09-22 +C16629 InChIKey OZBZMHKHSDPUGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16630 SMILE [O-]C1=[NH+]CC(F)C([O-])=N1 C4H4FN2O2 -1 Marvin 26.1 7 2026-09-22 +C16630 InChI InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)/p-1 C4H4FN2O2 -1 Marvin 26.1 7 2026-09-22 +C16630 InChIKey RAIRJKWTBBDDAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16631 SMILE [O-]C(=[NH2+])NCC(F)C([O-])=O C4H6FN2O3 -1 Marvin 26.1 7 2026-09-22 +C16631 InChI InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)/p-1 C4H6FN2O3 -1 Marvin 26.1 7 2026-09-22 +C16631 InChIKey FKTHAKABFGARQH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16632 SMILE [NH3+]CC(F)C([O-])=O C3H6FNO2 0 Marvin 26.1 7 2026-09-22 +C16632 InChI InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7) C3H6FNO2 0 Marvin 26.1 7 2026-09-22 +C16632 InChIKey OJQNRNQELNLWHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16633 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O6 -1 Marvin 26.1 7 2026-09-22 +C16633 InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-22 +C16633 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-22 +C16634 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O9P -3 Marvin 26.1 7 2026-09-22 +C16634 InChI InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-22 +C16634 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +C16635 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C(=N)N=C1[O-] C9H11FN3O4 -1 Marvin 26.1 7 2026-09-22 +C16635 InChI InChI=1S/C9H12FN3O4/c1-3-5(14)6(15)8(17-3)13-2-4(10)7(11)12-9(13)16/h2-3,5-6,8,14-15H,1H3,(H2,11,12,16)/p-1/t3-,5-,6-,8-/m1/s1 C9H11FN3O4 -1 Marvin 26.1 7 2026-09-22 +C16635 InChIKey YSNABXSEHNLERR-ZIYNGMLESA-M Marvin 26.1 7 2026-09-22 +C16637 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +C16637 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +C16637 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +C16639 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C16639 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C16639 InChIKey HMFHBZSHGGEWLO-TXICZTDVSA-N Marvin 26.1 7 2026-09-22 +C16640 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-22 +C16640 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-22 +C16640 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C16641 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(OC(=O)N3CCC(CC3)[NH+]3CCCCC3)cc12 C33H39N4O6 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C10H14O4 0 Marvin 26.1 7 2026-09-22 +C16644 InChIKey KFMXFWBXSCYUCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16645 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16645 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +C16645 InChIKey ZLXWEKYVHIYDIY-HCUKIJCOSA-I Marvin 26.1 7 2026-09-22 +C16647 SMILE CC[NH+](CC)CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C16647 InChI InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9) C6H13NO2 0 Marvin 26.1 7 2026-09-22 +C16647 InChIKey SGXDXUYKISDCAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16648 SMILE CCCC(CC=C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16648 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,7H,1,4-6H2,2H3,(H,9,10)/p-1 C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16648 InChIKey UMYDNZXEHYSVFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16649 SMILE CCCC(CC(C)O)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16649 InChI InChI=1S/C8H16O3/c1-3-4-7(8(10)11)5-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16649 InChIKey OASKNPCLIHUTTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16650 SMILE CCCC(CCCO)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16650 InChI InChI=1S/C8H16O3/c1-2-4-7(8(10)11)5-3-6-9/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16650 InChIKey ZIWBCJXKYKOLJK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16651 SMILE CCCC(C(O)CC)C([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16651 InChI InChI=1S/C8H16O3/c1-3-5-6(8(10)11)7(9)4-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C16651 InChIKey LLPFTSMZBSRZDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16652 SMILE CCCC(C([O-])=O)C(=O)CC C8H13O3 -1 Marvin 26.1 7 2026-09-22 +C16652 InChI InChI=1S/C8H14O3/c1-3-5-6(8(10)11)7(9)4-2/h6H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-22 +C16652 InChIKey PPYHXKUZTSZTQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16653 SMILE CCC\C(=C/CC)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16653 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h5H,3-4,6H2,1-2H3,(H,9,10)/p-1/b7-5+ C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16653 InChIKey ZKNJEOBYOLUGKJ-FNORWQNLSA-M Marvin 26.1 7 2026-09-22 +C16654 SMILE CCCC(\C=C/C)C([O-])=O C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16654 InChI InChI=1S/C8H14O2/c1-3-5-7(6-4-2)8(9)10/h3,5,7H,4,6H2,1-2H3,(H,9,10)/p-1/b5-3- C8H13O2 -1 Marvin 26.1 7 2026-09-22 +C16654 InChIKey WTMAHJABDOHPDJ-HYXAFXHYSA-M Marvin 26.1 7 2026-09-22 +C16655 SMILE CCCC(CC(C)=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-22 +C16655 InChI InChI=1S/C8H14O3/c1-3-4-7(8(10)11)5-6(2)9/h7H,3-5H2,1-2H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-22 +C16655 InChIKey HJRMYVTYHORJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16656 SMILE CCC\C(=C/C=C)C([O-])=O C8H11O2 -1 Marvin 26.1 7 2026-09-22 +C16656 InChI InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5H,1,4,6H2,2H3,(H,9,10)/p-1/b7-5+ C8H11O2 -1 Marvin 26.1 7 2026-09-22 +C16656 InChIKey UUILWXIBBZVJDU-FNORWQNLSA-M Marvin 26.1 7 2026-09-22 +C16657 SMILE CCCC(CC([O-])=O)C([O-])=O C7H10O4 -2 Marvin 26.1 7 2026-09-22 +C16657 InChI InChI=1S/C7H12O4/c1-2-3-5(7(10)11)4-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O4 -2 Marvin 26.1 7 2026-09-22 +C16657 InChIKey QLTZBYGZXPKHLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C16658 SMILE CCCC(CCC([O-])=O)C([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-22 +C16658 InChI 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InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3/p+1/t17-,21-/m0/s1 C22H30NO2 1 Marvin 26.1 7 2026-09-22 +C16661 InChIKey VWCUGCYZZGRKEE-UWJYYQICSA-O Marvin 26.1 7 2026-09-22 +C16662 SMILE CC[C@H](OC(C)=O)C(C[C@H](C)[NH3+])(c1ccccc1)c1ccccc1 C21H28NO2 1 Marvin 26.1 7 2026-09-22 +C16662 InChI InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3/p+1/t16-,20-/m0/s1 C21H28NO2 1 Marvin 26.1 7 2026-09-22 +C16662 InChIKey FYQILXMAOLDNOY-JXFKEZNVSA-O Marvin 26.1 7 2026-09-22 +C16665 SMILE CCC(C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-22 +C16665 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-22 +C16665 InChIKey XKLJLHAPJBUBNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16666 SMILE COc1cc(C[NH3+])ccc1O C8H12NO2 1 Marvin 26.1 7 2026-09-22 +C16666 InChI 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OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C16688 InChI InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C16688 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-22 +C16690 SMILE [NH3+][C@@H](CCC(=O)N[C@H](CCC(=O)N[*])C([O-])=O)C([O-])=O C10H15N3O6R -1 Marvin 26.1 7 2026-09-22 +C16692 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[NH2+][C@@H](CCC([O-])=N)C([O-])=O C11H21N2O8 -1 Marvin 26.1 7 2026-09-22 +C16692 InChI InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/p-1/t5-,6+,7+,9+,10+/m0/s1 C11H21N2O8 -1 Marvin 26.1 7 2026-09-22 +C16692 InChIKey VPRLICVDSGMIKO-SZWOQXJISA-M Marvin 26.1 7 2026-09-22 +C16694 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 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InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +C16699 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-22 +C16700 SMILE Oc1ccc(C=O)cc1O C7H6O3 0 Marvin 26.1 7 2026-09-22 +C16700 InChI InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-22 +C16700 InChIKey IBGBGRVKPALMCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16701 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +C16701 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +C16701 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16702 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C16702 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +C16702 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16703 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C16703 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +C16703 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-22 +C16704 SMILE COc1cc2CC[NH2+]C(C)c2c(O)c1OC C12H18NO3 1 Marvin 26.1 7 2026-09-22 +C16704 InChI InChI=1S/C12H17NO3/c1-7-10-8(4-5-13-7)6-9(15-2)12(16-3)11(10)14/h6-7,13-14H,4-5H2,1-3H3/p+1 C12H18NO3 1 Marvin 26.1 7 2026-09-22 +C16704 InChIKey PRNZAMQMBOFSJY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16705 SMILE COc1cc2CC[NH2+]C(C)c2c(OC)c1OC C13H20NO3 1 Marvin 26.1 7 2026-09-22 +C16705 InChI InChI=1S/C13H19NO3/c1-8-11-9(5-6-14-8)7-10(15-2)12(16-3)13(11)17-4/h7-8,14H,5-6H2,1-4H3/p+1 C13H20NO3 1 Marvin 26.1 7 2026-09-22 +C16705 InChIKey VMFUYWSNWQYUTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16706 SMILE Oc1ccc(CCC=O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C16706 InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h3-7,11H,1-2H2 C9H10O2 0 Marvin 26.1 7 2026-09-22 +C16706 InChIKey REEQXZCFSBLNDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C16707 SMILE COc1cc2CC[NH+](C)[C@@H](CCc3cc(O)c(OC)c(OC)c3)c2cc1O C21H28NO5 1 Marvin 26.1 7 2026-09-22 +C16707 InChI InChI=1S/C21H27NO5/c1-22-8-7-14-11-19(25-2)17(23)12-15(14)16(22)6-5-13-9-18(24)21(27-4)20(10-13)26-3/h9-12,16,23-24H,5-8H2,1-4H3/p+1/t16-/m0/s1 C21H28NO5 1 Marvin 26.1 7 2026-09-22 +C16707 InChIKey GZUNPCNPOLOTLX-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +C16708 SMILE COC1=C[C@]23CC[NH+](C)[C@@H](CCc4cc(O)c(OC)c(OC)c24)C3=CC1=O C21H26NO5 1 Marvin 26.1 7 2026-09-22 +C16708 InChI 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InChI=1S/C22H27NO5/c1-23-9-8-13-10-15(25-2)20(24)19-17(13)14(23)7-6-12-11-16(26-3)21(27-4)22(28-5)18(12)19/h10-11,14,24H,6-9H2,1-5H3/p+1 C22H28NO5 1 Marvin 26.1 7 2026-09-22 +C16714 InChIKey SXGHNTVPXYHQSN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C16715 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C16715 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C16715 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16716 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +C16716 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +C16716 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C16717 SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H31O9 -1 Marvin 26.1 7 2026-09-22 +C16717 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(34-22)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)33-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,27H,5,7,9-10,12H2,1-4H3,(H,29,30)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-22 +C16717 InChIKey HFNBWQLGRFZSQW-MSGMIQHVSA-M Marvin 26.1 7 2026-09-22 +C16718 SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H31O9 -1 Marvin 26.1 7 2026-09-22 +C16718 InChI InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/p-1/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H31O9 -1 Marvin 26.1 7 2026-09-22 +C16718 InChIKey JQTDUZWQZNXSOU-MSGMIQHVSA-M Marvin 26.1 7 2026-09-22 +C16719 SMILE C[C@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C16719 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +C16719 InChIKey DLNKOYKMWOXYQA-CBAPKCEASA-O Marvin 26.1 7 2026-09-22 +C16720 SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H](NC([*])=O)C(=O)N[*])c[nH]1)C([O-])=O C13H19N5O4R2 0 Marvin 26.1 7 2026-09-22 +C16721 SMILE COc1c2C[C@@H](Oc2nc2ccccc12)C(C)(C)O C15H17NO3 0 Marvin 26.1 7 2026-09-22 +C16721 InChI InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m1/s1 C15H17NO3 0 Marvin 26.1 7 2026-09-22 +C16721 InChIKey OYGWMFMSZPRSPD-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +C16722 SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +C16723 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CC5=C4Nc4ccccc4C5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O9 0 Marvin 26.1 7 2026-09-22 +C16723 InChI InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-22 +C16723 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-22 +C16724 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-22 +C16724 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-22 +C16724 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-22 +C16725 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-22 +C16725 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-22 +C16725 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-22 +C16726 SMILE C=C[C@H]1CN2CCC1C[C@@H]2C(=O)c1ccnc2ccccc12 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C16726 InChI InChI=1S/C19H20N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18H,1,8,10-12H2/t13-,14?,18+/m0/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +C16726 InChIKey AEFOLTVWSRMXMW-IXRXBBNISA-N Marvin 26.1 7 2026-09-22 +C16727 SMILE OCCc1c([nH]c2ccccc12)[C@@H]1CC2CC[NH+]1C[C@@H]2C=C C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C16727 InChI InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/p+1/t13?,14?,18-/m0/s1 C19H25N2O 1 Marvin 26.1 7 2026-09-22 +C16727 InChIKey YAUKSCGKZYUZRH-JRSKDTKFSA-O Marvin 26.1 7 2026-09-22 +C16728 SMILE COc1ccc2nccc(C(=O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 C20H22N2O2 0 Marvin 26.1 7 2026-09-22 +C16728 InChI InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13?,14?,19-/m1/s1 C20H22N2O2 0 Marvin 26.1 7 2026-09-22 +C16728 InChIKey SRFCUPVBYYAMIL-SVGDTCPJSA-N Marvin 26.1 7 2026-09-22 +C16729 SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H10I4N2O4R2 0 Marvin 26.1 7 2026-09-22 +C16730 SMILE Oc1ccc(Oc2c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc2I)cc1I C16H11I3N2O4R2 0 Marvin 26.1 7 2026-09-22 +C16731 SMILE Oc1c(I)cc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H8I2N2O3R2 0 Marvin 26.1 7 2026-09-22 +C16732 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1I C10H9IN2O3R2 0 Marvin 26.1 7 2026-09-22 +C16733 SMILE Oc1ccc(C[C@H](NC([*])=O)C(=O)N[*])cc1 C10H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +C16734 SMILE [*]NC(=O)C(=C)NC([*])=O C4H4N2O2R2 0 Marvin 26.1 7 2026-09-22 +C16735 SMILE C=C[C@H]1C[NH+]2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1CC=O C19H23N2O 1 Marvin 26.1 7 2026-09-22 +C16735 InChI InChI=1S/C19H22N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,10,13-14,18,20H,1,7-9,11-12H2/p+1/t13-,14-,18-/m0/s1 C19H23N2O 1 Marvin 26.1 7 2026-09-22 +C16735 InChIKey SERYQFDKEYVUFP-DEYYWGMASA-O Marvin 26.1 7 2026-09-22 +C16736 SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +C16737 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C16737 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C16737 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-22 +C16738 SMILE [O-]S(=O)(=O)O[*] O4RS -1 Marvin 26.1 7 2026-09-22 +C16740 SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +C16741 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +C16741 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +C16741 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +C16742 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +C16742 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +C16742 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-22 +C16743 SMILE [NH3+]C[C@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +C16743 InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4-,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +C16743 InChIKey WLPXLNNUXMDSPG-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +C16744 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C33H55NO8/c1-10-11-12-20(4)31(42-33(34)40)24(8)29(37)22(6)16-18(2)15-21(5)28(36)19(3)13-14-26(35)17-27-23(7)30(38)25(9)32(39)41-27/h10-15,19-31,35-38H,1,16-17H2,2-9H3,(H2,34,40)/p-1/b12-11-,14-13-,18-15-/t19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-/m0/s1 C33H54NO8 -1 Marvin 26.1 7 2026-09-22 +C16746 InChIKey AADVCYNFEREWOS-OBRABYBLSA-M Marvin 26.1 7 2026-09-22 +C16747 SMILE NC(=[NH2+])NCCCC[C@H](O)CC([O-])=N[C@@H](O)C([O-])=NCCCC[NH2+]CCC[NH3+] C17H38N7O4 1 Marvin 26.1 7 2026-09-22 +C16747 InChI InChI=1S/C17H37N7O4/c18-7-5-9-21-8-3-4-10-22-15(27)16(28)24-14(26)12-13(25)6-1-2-11-23-17(19)20/h13,16,21,25,28H,1-12,18H2,(H,22,27)(H,24,26)(H4,19,20,23)/p+1/t13-,16-/m0/s1 C17H38N7O4 1 Marvin 26.1 7 2026-09-22 +C16747 InChIKey GDVNLLJNADMLLR-BBRMVZONSA-O Marvin 26.1 7 2026-09-22 +C16748 SMILE OC1OCC=C2OC(=O)C=C12 C7H6O4 0 Marvin 26.1 7 2026-09-22 +C16748 InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 C7H6O4 0 Marvin 26.1 7 2026-09-22 +C16748 InChIKey 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SMILE COc1ccc(CC[N+](C)(C)C)cc1O C12H20NO2 1 Marvin 26.1 7 2026-09-22 +C17063 InChI InChI=1S/C12H19NO2/c1-13(2,3)8-7-10-5-6-12(15-4)11(14)9-10/h5-6,9H,7-8H2,1-4H3/p+1 C12H20NO2 1 Marvin 26.1 7 2026-09-22 +C17063 InChIKey REIMFKRWHOKOHQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17064 SMILE COc1cc2CC(C)C(C)(O)Cc3cc(OC)c(OC)c(OC)c3-c2c(OC)c1OC C24H32O7 0 Marvin 26.1 7 2026-09-22 +C17064 InChI InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3 C24H32O7 0 Marvin 26.1 7 2026-09-22 +C17064 InChIKey YEFOAORQXAOVJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17065 SMILE CC(C)=CCC[C@]1(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C17065 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)10-14(13)15/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C17065 InChIKey MZOWOHKNFKJFFD-RRFJBIMHSA-N Marvin 26.1 7 2026-09-22 +C17066 SMILE 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CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@](C)(O)[C@@H]12 C21H34O11 0 Marvin 26.1 7 2026-09-22 +C17068 InChI InChI=1S/C21H34O11/c1-9(2)4-14(24)32-19-15-11(5-13(23)21(15,3)28)10(7-29-19)8-30-20-18(27)17(26)16(25)12(6-22)31-20/h7,9,11-13,15-20,22-23,25-28H,4-6,8H2,1-3H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H34O11 0 Marvin 26.1 7 2026-09-22 +C17068 InChIKey LANCLZFYVLANQS-RHMPUOGUSA-N Marvin 26.1 7 2026-09-22 +C17069 SMILE O[C@]12CCC[NH+]3CCC[C@H]([C@H]4CCCC(=O)N4C1)[C@H]23 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C17069 InChI InChI=1S/C15H24N2O2/c18-13-6-1-5-12-11-4-2-8-16-9-3-7-15(19,14(11)16)10-17(12)13/h11-12,14,19H,1-10H2/p+1/t11-,12-,14-,15-/m1/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C17069 InChIKey VQYBAEAOOJBSTR-QHSBEEBCSA-O Marvin 26.1 7 2026-09-22 +C17070 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5[C@H](O)C[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O4 -1 Marvin 26.1 7 2026-09-22 +C17070 InChI InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20+,21+,22-,23-,27+,28+,29+,30-/m0/s1 C30H47O4 -1 Marvin 26.1 7 2026-09-22 +C17070 InChIKey KLHSKTMVSOWVLD-WPDRYGPBSA-M Marvin 26.1 7 2026-09-22 +C17071 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](CCOC3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C16H22O9 0 Marvin 26.1 7 2026-09-22 +C17071 InChI InChI=1S/C16H22O9/c1-2-7-8-3-4-22-14(21)9(8)6-23-15(7)25-16-13(20)12(19)11(18)10(5-17)24-16/h2,6-8,10-13,15-20H,1,3-5H2/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H22O9 0 Marvin 26.1 7 2026-09-22 +C17071 InChIKey VSJGJMKGNMDJCI-ZASXJUAOSA-N Marvin 26.1 7 2026-09-22 +C17072 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 C24H34O5 0 Marvin 26.1 7 2026-09-22 +C17072 InChI InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 C24H34O5 0 Marvin 26.1 7 2026-09-22 +C17072 InChIKey PBSOJKPTQWWJJD-ZBDZJSKLSA-N Marvin 26.1 7 2026-09-22 +C17073 SMILE CC(C)C1(O)CCC(C)=CC1 C10H18O 0 Marvin 26.1 7 2026-09-22 +C17073 InChI InChI=1S/C10H18O/c1-8(2)10(11)6-4-9(3)5-7-10/h4,8,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +C17073 InChIKey WRYLYDPHFGVWKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17074 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@]11CCC(C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +C17074 InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17?,18-,19+,20-,21+,22-,23-,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +C17074 InChIKey ZNEIIZNXGCIAAL-GEUMLUQESA-N Marvin 26.1 7 2026-09-22 +C17075 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C39H64O13 0 Marvin 26.1 7 2026-09-22 +C17075 InChI InChI=1S/C39H64O13/c1-18-7-12-39(47-17-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1 C39H64O13 0 Marvin 26.1 7 2026-09-22 +C17075 InChIKey MMTWXUQMLQGAPC-YXOKLLKRSA-N Marvin 26.1 7 2026-09-22 +C17076 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-22 +C17076 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-22 +C17076 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17077 SMILE COc1cc2CC[NH2+][C@@H]3Cc4ccc(O)cc4-c(c1OC)c23 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C17077 InChI InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +C17077 InChIKey KUECBJOPWMRHEX-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +C17079 SMILE [NH3+]C(Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-22 +C17079 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14) C9H10BrNO3 0 Marvin 26.1 7 2026-09-22 +C17079 InChIKey HGWOSUKIFQMEIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17080 SMILE [NH3+]C(Cc1cc(Br)c(O)c(Br)c1)C([O-])=O 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2026-09-22 +C17135 InChI InChI=1S/C15H19BrO2/c1-9-6-13-11(7-12(9)16)14(3)4-5-15(8-17,18-13)10(14)2/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m0/s1 C15H19BrO2 0 Marvin 26.1 7 2026-09-22 +C17135 InChIKey HEDUCRHYGUKWLO-COLVAYQJSA-N Marvin 26.1 7 2026-09-22 +C17136 SMILE Cc1cc(O)c(cc1Br)[C@]1(C)CC[C@@H]2C[C@]12C C15H19BrO 0 Marvin 26.1 7 2026-09-22 +C17136 InChI InChI=1S/C15H19BrO/c1-9-6-13(17)11(7-12(9)16)14(2)5-4-10-8-15(10,14)3/h6-7,10,17H,4-5,8H2,1-3H3/t10-,14+,15+/m1/s1 C15H19BrO 0 Marvin 26.1 7 2026-09-22 +C17136 InChIKey UGGAHNIITODSKB-ONERCXAPSA-N Marvin 26.1 7 2026-09-22 +C17139 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C17139 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 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InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +C17148 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-22 +C17156 SMILE C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O C25H36O5 0 Marvin 26.1 7 2026-09-22 +C17156 InChI InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1 C25H36O5 0 Marvin 26.1 7 2026-09-22 +C17156 InChIKey FGJIDQWRRLDGDB-CPIXEKRISA-N Marvin 26.1 7 2026-09-22 +C17158 SMILE CC\C=C\C(CC)CC1(C)CC(CC)C(CC([O-])=O)OO1 C17H29O4 -1 Marvin 26.1 7 2026-09-22 +C17158 InChI InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/p-1/b9-8+ C17H29O4 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-6-10(30)8-35-17-11(23)2-9(3-12(17)24)15-7-28-21(33)36-15/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-22 +C17160 InChIKey WZKUTASMIUOUPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17161 SMILE COC1=C(Br)C(O)C2(CC(=NO2)C(=O)NCC(O)c2cc(Br)c(OCC3CN=C([O-])O3)c(Br)c2)C=C1Br C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-22 +C17161 InChI InChI=1S/C22H21Br4N3O8/c1-34-18-13(25)4-22(19(31)16(18)26)5-14(29-37-22)20(32)27-7-15(30)9-2-11(23)17(12(24)3-9)35-8-10-6-28-21(33)36-10/h2-4,10,15,19,30-31H,5-8H2,1H3,(H,27,32)(H,28,33)/p-1 C22H20Br4N3O8 -1 Marvin 26.1 7 2026-09-22 +C17161 InChIKey WKUSHGVKGFQCSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17162 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCc2cnc[nH]2)C=C1Br C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-22 +C17162 InChI InChI=1S/C15H16Br2N4O4/c1-24-12-9(16)4-15(13(22)11(12)17)5-10(21-25-15)14(23)19-3-2-8-6-18-7-20-8/h4,6-7,13,22H,2-3,5H2,1H3,(H,18,20)(H,19,23)/t13-,15+/m0/s1 C15H16Br2N4O4 0 Marvin 26.1 7 2026-09-22 +C17162 InChIKey MDUQIEXQKMPARD-DZGCQCFKSA-N Marvin 26.1 7 2026-09-22 +C17163 SMILE COC1=C(Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCC2=CNC(=[NH2+])N2)C=C1Br C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-22 +C17163 InChI InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)/p+1/t13-,16+/m0/s1 C16H20Br2N5O4 1 Marvin 26.1 7 2026-09-22 +C17163 InChIKey ZSZRBAQVYFYMTR-XJKSGUPXSA-O Marvin 26.1 7 2026-09-22 +C17166 SMILE Brc1c[nH]c(c1)C(=O)NC[C@@H]1[C@@H](CNC(=O)c2cc(Br)c[nH]2)[C@@H]([C@H]1C1=CNC(=[NH2+])N1)C1=CNC(=[NH2+])N1 C22H26Br2N10O2 2 Marvin 26.1 7 2026-09-22 +C17166 InChI 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InChI=1S/C10H19NO10S2/c1-4(2-12)9(11-21-23(17,18)19)22-10-8(16)7(15)6(14)5(3-13)20-10/h4-8,10,12-16H,2-3H2,1H3,(H,17,18,19)/p-1/t4?,5-,6-,7+,8-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +C17275 InChIKey WMJAKSMGNADDKY-QTCACZPWSA-M Marvin 26.1 7 2026-09-22 +C17276 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +C17276 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-22 +C17276 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +C17277 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +C17277 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C17277 InChIKey QEBNYNLSCGVZOH-NFAWXSAZSA-N Marvin 26.1 7 2026-09-22 +C17302 SMILE CCOC(=O)C(Cl)Cc1ccc(OCC(C)(C)c2ccccc2)cc1 C21H25ClO3 0 Marvin 26.1 7 2026-09-22 +C17302 InChI InChI=1S/C21H25ClO3/c1-4-24-20(23)19(22)14-16-10-12-18(13-11-16)25-15-21(2,3)17-8-6-5-7-9-17/h5-13,19H,4,14-15H2,1-3H3 C21H25ClO3 0 Marvin 26.1 7 2026-09-22 +C17302 InChIKey KIZXRDIROMPMKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17303 SMILE CC(C)(COc1ccc(CC2SC(=O)N=C2O)cc1)c1ccccc1 C20H21NO3S 0 Marvin 26.1 7 2026-09-22 +C17303 InChI InChI=1S/C20H21NO3S/c1-20(2,15-6-4-3-5-7-15)13-24-16-10-8-14(9-11-16)12-17-18(22)21-19(23)25-17/h3-11,17H,12-13H2,1-2H3,(H,21,22,23) C20H21NO3S 0 Marvin 26.1 7 2026-09-22 +C17303 InChIKey FZKKPKRWTSYXLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17309 SMILE [O-]C(=O)[C@H](CCc1ccccc1)[NH2+][C@H]1CCCN2CCC[C@H](N2C1=O)C([O-])=O C20H26N3O5 -1 Marvin 26.1 7 2026-09-22 +C17309 InChI InChI=1S/C20H27N3O5/c24-18-15(8-4-12-22-13-5-9-17(20(27)28)23(18)22)21-16(19(25)26)11-10-14-6-2-1-3-7-14/h1-3,6-7,15-17,21H,4-5,8-13H2,(H,25,26)(H,27,28)/p-1/t15-,16-,17-/m0/s1 C20H26N3O5 -1 Marvin 26.1 7 2026-09-22 +C17309 InChIKey UVAUYSRYXACKSC-ULQDDVLXSA-M Marvin 26.1 7 2026-09-22 +C17326 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C17326 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8+,9+,11+,12+,13+,14+/m0/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C17326 InChIKey DATWFRMXXZBEPM-SGLIKCFUSA-K Marvin 26.1 7 2026-09-22 +C17327 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C17327 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C17327 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-22 +C17328 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2OC([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C17328 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13?,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C17328 InChIKey DDWGQQADOIMFOI-QSIMHORSSA-K Marvin 26.1 7 2026-09-22 +C17331 SMILE CC(C)C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17331 InChI InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20-,21+,22+,23?,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17331 InChIKey LFFHZNXDGBQZCO-XGEBBOSUSA-N Marvin 26.1 7 2026-09-22 +C17332 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17332 InChI InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)20-8-9-21-24-22(11-14-27(20,21)5)26(4)13-10-19(28)15-18(26)16-23(24)29/h15,17,20-24,29-30H,6-14,16H2,1-5H3/t17-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17332 InChIKey POUKDTOWHPHYQU-HENOKILYSA-N Marvin 26.1 7 2026-09-22 +C17333 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-22 +C17333 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-22 +C17333 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-22 +C17335 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O4 -1 Marvin 26.1 7 2026-09-22 +C17335 InChI InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,19+,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H43O4 -1 Marvin 26.1 7 2026-09-22 +C17335 InChIKey GYJSAWZGYQXRBS-GRJZKGIBSA-M Marvin 26.1 7 2026-09-22 +C17336 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17336 InChI InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17336 InChIKey KVJVJJWIEXCECB-GWUAJDSISA-N Marvin 26.1 7 2026-09-22 +C17337 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O4 -1 Marvin 26.1 7 2026-09-22 +C17337 InChI InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/p-1/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H41O4 -1 Marvin 26.1 7 2026-09-22 +C17337 InChIKey SATGKQGFUDXGAX-MYWFJNCASA-M Marvin 26.1 7 2026-09-22 +C17339 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17339 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +C17339 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-22 +C17343 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C17343 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C17343 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-22 +C17345 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17345 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17345 InChIKey SBYLHTNKEWSLBA-NOMRFMDASA-I Marvin 26.1 7 2026-09-22 +C17346 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17346 InChI InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17346 InChIKey SBYLHTNKEWSLBA-WKKPLVHGSA-I Marvin 26.1 7 2026-09-22 +C17349 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-22 +C17349 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-22 +C17349 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17350 SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +C17350 InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +C17350 InChIKey CTNZOGJNVIFEBA-TWTPMLPMSA-L Marvin 26.1 7 2026-09-22 +C17351 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +C17351 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +C17351 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-22 +C17352 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +C17352 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +C17352 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-22 +C17353 SMILE [NH3+][C@H](CCOc1ccc(cc1)C(=O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H21N3O9 -2 Marvin 26.1 7 2026-09-22 +C17353 InChI InChI=1S/C23H23N3O9/c24-16(22(31)32)9-10-35-15-7-3-13(4-8-15)19(28)20(29)25-17-11-26(21(17)30)18(23(33)34)12-1-5-14(27)6-2-12/h1-8,16-18,27H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-/m1/s1 C23H21N3O9 -2 Marvin 26.1 7 2026-09-22 +C17353 InChIKey QJZHIGKJGFPGRN-FGTMMUONSA-L Marvin 26.1 7 2026-09-22 +C17354 SMILE O\N=C(\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)/c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +C17354 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +C17354 InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-22 +C17355 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +C17355 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +C17355 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-22 +C17356 SMILE O=COC[C@H]1CN2[C@H](CC2=O)O1 C7H9NO4 0 Marvin 26.1 7 2026-09-22 +C17356 InChI InChI=1S/C7H9NO4/c9-4-11-3-5-2-8-6(10)1-7(8)12-5/h4-5,7H,1-3H2/t5-,7+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-22 +C17356 InChIKey CFRVNACMJWVDID-VDTYLAMSSA-N Marvin 26.1 7 2026-09-22 +C17357 SMILE OC[C@H]1CN2[C@H](CC2=O)O1 C6H9NO3 0 Marvin 26.1 7 2026-09-22 +C17357 InChI InChI=1S/C6H9NO3/c8-3-4-2-7-5(9)1-6(7)10-4/h4,6,8H,1-3H2/t4-,6+/m1/s1 C6H9NO3 0 Marvin 26.1 7 2026-09-22 +C17357 InChIKey CRVXTEJTLQIKDI-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +C17358 SMILE [O-]C(=O)[C@H]1CN2[C@H](CC2=O)O1 C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +C17358 InChI InChI=1S/C6H7NO4/c8-4-1-5-7(4)2-3(11-5)6(9)10/h3,5H,1-2H2,(H,9,10)/p-1/t3-,5+/m1/s1 C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +C17358 InChIKey NMPWOLAIBCYZEP-WUJLRWPWSA-M Marvin 26.1 7 2026-09-22 +C17359 SMILE [NH3+][C@@H]([C@H](O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C8H12N2O5 0 Marvin 26.1 7 2026-09-22 +C17359 InChI InChI=1S/C8H12N2O5/c9-6(8(13)14)7(12)3-2-10-4(11)1-5(10)15-3/h3,5-7,12H,1-2,9H2,(H,13,14)/t3-,5+,6+,7-/m1/s1 C8H12N2O5 0 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +C17362 InChIKey XBWUFTNBJKUSQL-JZRKSFJLSA-N Marvin 26.1 7 2026-09-22 +C17363 SMILE [NH3+]CC(O)C(O)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H22N4O8 0 Marvin 26.1 7 2026-09-22 +C17363 InChI InChI=1S/C13H22N4O8/c14-2-4(18)10(20)8(15)12(22)16-9(13(23)24)11(21)5-3-17-6(19)1-7(17)25-5/h4-5,7-11,18,20-21H,1-3,14-15H2,(H,16,22)(H,23,24)/t4?,5-,7+,8+,9+,10?,11?/m1/s1 C13H22N4O8 0 Marvin 26.1 7 2026-09-22 +C17363 InChIKey ISKGECSIKHPJAO-PBZUXATNSA-N Marvin 26.1 7 2026-09-22 +C17364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C13H20N3O6 -1 Marvin 26.1 7 2026-09-22 +C17364 InChI InChI=1S/C13H21N3O6/c1-5(2)9(14)12(19)15-10(13(20)21)11(18)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/p-1/t6-,8+,9+,10+,11?/m1/s1 C13H20N3O6 -1 Marvin 26.1 7 2026-09-22 +C17364 InChIKey KGXPMPMWKPHJBD-BIWGYIBDSA-M Marvin 26.1 7 2026-09-22 +C17365 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C11H16N3O6 -1 Marvin 26.1 7 2026-09-22 +C17365 InChI InChI=1S/C11H17N3O6/c1-4(12)10(17)13-8(11(18)19)9(16)5-3-14-6(15)2-7(14)20-5/h4-5,7-9,16H,2-3,12H2,1H3,(H,13,17)(H,18,19)/p-1/t4-,5+,7-,8-,9?/m0/s1 C11H16N3O6 -1 Marvin 26.1 7 2026-09-22 +C17365 InChIKey HYVUCUGHACXFFU-NQIQCGANSA-M Marvin 26.1 7 2026-09-22 +C17366 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +C17366 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +C17366 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +C17367 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +C17367 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +C17367 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +C17368 SMILE CC[C@@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C17368 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-7H,2-5,12H2,1H3,(H,15,16)/t6-,7-/m1/s1 C11H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C17368 InChIKey PSJNLRROOZKIHF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-22 +C17369 SMILE [NH3+]CCSC1=C(N2[C@H](C1)[C@@H](CO)C2=O)C([O-])=O C10H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C17369 InChI InChI=1S/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1 C10H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C17369 InChIKey CORBMZCTOZNVHZ-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +C17370 SMILE CC[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O4S -2 Marvin 26.1 7 2026-09-22 +C17370 InChI InChI=1S/C13H18N2O4S/c1-3-8-9-6-10(20-5-4-14-7(2)16)11(13(18)19)15(9)12(8)17/h8-9H,3-6H2,1-2H3,(H,14,16)(H,18,19)/p-2/t8-,9-/m1/s1 C13H16N2O4S -2 Marvin 26.1 7 2026-09-22 +C17370 InChIKey MHSNTZYKSLYGOM-RKDXNWHRSA-L Marvin 26.1 7 2026-09-22 +C17371 SMILE CC(C)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-22 +C17371 InChI InChI=1S/C14H20N2O4S/c1-7(2)11-9-6-10(21-5-4-15-8(3)17)12(14(19)20)16(9)13(11)18/h7,9,11H,4-6H2,1-3H3,(H,15,17)(H,19,20)/p-2/t9-,11-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-22 +C17371 InChIKey SUMQHCXEWHRKGG-MWLCHTKSSA-L Marvin 26.1 7 2026-09-22 +C17372 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17372 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10-/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17372 InChIKey VUDXUIMGYZQRKK-IONOHQLYSA-L Marvin 26.1 7 2026-09-22 +C17373 SMILE C[C@H](O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-22 +C17373 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14-,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-22 +C17373 InChIKey HNLNYXRYILRJHY-VAECKANCSA-K Marvin 26.1 7 2026-09-22 +C17374 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O8S -3 Marvin 26.1 7 2026-09-22 +C17374 InChI InChI=1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10-,11+,14+,16-/m0/s1 C20H28N3O8S -3 Marvin 26.1 7 2026-09-22 +C17374 InChIKey HNLNYXRYILRJHY-CIGZNWKYSA-K Marvin 26.1 7 2026-09-22 +C17375 SMILE CC(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C20H30N3O8S -3 Marvin 26.1 7 2026-09-22 +C17375 InChI InChI=1S/C20H33N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-12,14-16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/p-3/t10?,11-,12+,14+,15-,16+/m1/s1 C20H30N3O8S -3 Marvin 26.1 7 2026-09-22 +C17375 InChIKey IDHUQZYNJINFBS-VWLVWCDXSA-K Marvin 26.1 7 2026-09-22 +C17376 SMILE CC(C)(O)[C@H]1[C@H]2C[C@H](SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)[C@@H](N2C1=O)C([O-])=O C21H32N3O8S -3 Marvin 26.1 7 2026-09-22 +C17376 InChI InChI=1S/C21H35N3O8S/c1-20(2,10-25)16(27)17(28)23-6-5-13(26)22-7-8-33-12-9-11-14(21(3,4)32)18(29)24(11)15(12)19(30)31/h11-12,14-16,25,27,32H,5-10H2,1-4H3,(H,22,26)(H,23,28)(H,30,31)/p-3/t11-,12+,14+,15-,16+/m1/s1 C21H32N3O8S -3 Marvin 26.1 7 2026-09-22 +C17376 InChIKey NSMABMGRXUKVDE-IVCRCZCHSA-K Marvin 26.1 7 2026-09-22 +C17377 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17377 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8-,10-/m1/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17377 InChIKey VUDXUIMGYZQRKK-GTNGPMTGSA-L Marvin 26.1 7 2026-09-22 +C17378 SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2R 1 Marvin 26.1 7 2026-09-22 +C17379 SMILE O.[Pb++] H2OPb 2 Marvin 26.1 7 2026-09-22 +C17379 InChI InChI=1S/H2O.Pb/h1H2;/q;+2 H2OPb 2 Marvin 26.1 7 2026-09-22 +C17379 InChIKey XIGSEFJCUIAIOE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17380 SMILE CC(=O)N(C(C)=O)c1ccc(cc1C)\N=N\c1ccccc1C C18H19N3O2 0 Marvin 26.1 7 2026-09-22 +C17380 InChI InChI=1S/C18H19N3O2/c1-12-7-5-6-8-17(12)20-19-16-9-10-18(13(2)11-16)21(14(3)22)15(4)23/h5-11H,1-4H3/b20-19+ C18H19N3O2 0 Marvin 26.1 7 2026-09-22 +C17380 InChIKey YIEDSISPYKQADU-FMQUCBEESA-N Marvin 26.1 7 2026-09-22 +C17382 SMILE [Fe++].CC(O)C([O-])=O.CC(O)C([O-])=O C6H10FeO6 0 Marvin 26.1 7 2026-09-22 +C17382 InChI 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InChIKey ILJIJWPWFKABMW-VMWPPAERSA-L Marvin 26.1 7 2026-09-22 +C17389 SMILE [Zn++].CC(O)C([O-])=O.CC(O)C([O-])=O C6H10O6Zn 0 Marvin 26.1 7 2026-09-22 +C17389 InChI InChI=1S/2C3H6O3.Zn/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2 C6H10O6Zn 0 Marvin 26.1 7 2026-09-22 +C17389 InChIKey CANRESZKMUPMAE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C17391 SMILE COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-22 +C17391 InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C22H24O10 0 Marvin 26.1 7 2026-09-22 +C17391 InChIKey NEPMMBQHELYZIW-YMTXFHFDSA-N Marvin 26.1 7 2026-09-22 +C17392 SMILE [SH-].[Ca++] HCaS 1 Marvin 26.1 7 2026-09-22 +C17392 InChI InChI=1S/Ca.H2S/h;1H2/q+2;/p-1 HCaS 1 Marvin 26.1 7 2026-09-22 +C17392 InChIKey QSLZFPQJJGGNFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17393 SMILE COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H36O15 0 Marvin 26.1 7 2026-09-22 +C17393 InChI InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-22 +C17393 InChIKey GUMSHIGGVOJLBP-SLRPQMTOSA-N Marvin 26.1 7 2026-09-22 +C17394 SMILE C[C@@]1(CO)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)C4=CC[C@@]3(C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +C17394 InChI InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22-,23+,24+,26+,27+,28+,29+,30-/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +C17394 InChIKey UIXJVDGAGQPTFR-ZSBHZPGCSA-N Marvin 26.1 7 2026-09-22 +C17395 SMILE CC(O)=NCCC[C@H]([NH3+])C([O-])=N[C@@H](C(O)[C@H]1CN2[C@H](CC2=O)O1)C([O-])=O C15H23N4O7 -1 Marvin 26.1 7 2026-09-22 +C17395 InChI InChI=1S/C15H24N4O7/c1-7(20)17-4-2-3-8(16)14(23)18-12(15(24)25)13(22)9-6-19-10(21)5-11(19)26-9/h8-9,11-13,22H,2-6,16H2,1H3,(H,17,20)(H,18,23)(H,24,25)/p-1/t8-,9+,11-,12-,13?/m0/s1 C15H23N4O7 -1 Marvin 26.1 7 2026-09-22 +C17395 InChIKey LSRMHWSOHWFVGB-PELMRAPFSA-M Marvin 26.1 7 2026-09-22 +C17396 SMILE C[C@H](O)[C@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-22 +C17396 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10-/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-22 +C17396 InChIKey PRPNUZWHFGSGRV-NJFHWYBASA-L Marvin 26.1 7 2026-09-22 +C17397 SMILE C[C@H](O)[C@@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17397 InChI InChI=1S/C13H18N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8,10,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/p-2/t6-,8+,10+/m0/s1 C13H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17397 InChIKey VUDXUIMGYZQRKK-SKWCMTHISA-L Marvin 26.1 7 2026-09-22 +C17398 SMILE C[C@H](O)[C@@H]1[C@H]2CC(S\C=C\N=C(\C)[O-])=C(N2C1=O)C([O-])=O C13H14N2O5S -2 Marvin 26.1 7 2026-09-22 +C17398 InChI InChI=1S/C13H16N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h3-4,6,8,10,16H,5H2,1-2H3,(H,14,17)(H,19,20)/p-2/b4-3+/t6-,8+,10+/m0/s1 C13H14N2O5S -2 Marvin 26.1 7 2026-09-22 +C17398 InChIKey PRPNUZWHFGSGRV-RZFSBTTISA-L Marvin 26.1 7 2026-09-22 +C17399 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C(C)[O-])=C(N2C1=O)C([O-])=O C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-22 +C17399 InChI InChI=1S/C13H18N2O8S2/c1-6(23-25(20,21)22)10-8-5-9(24-4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h6,8,10H,3-5H2,1-2H3,(H,14,16)(H,18,19)(H,20,21,22)/p-3/t6-,8+,10-/m0/s1 C13H15N2O8S2 -3 Marvin 26.1 7 2026-09-22 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InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-22 +C17401 InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-22 +C17402 SMILE CC\C=C\CC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C14H18N2O4S -2 Marvin 26.1 7 2026-09-22 +C17402 InChI InChI=1S/C14H20N2O4S/c1-4-5-6-7-8(17)15-9-11(18)16-10(13(19)20)14(2,3)21-12(9)16/h5-6,9-10,12H,4,7H2,1-3H3,(H,15,17)(H,19,20)/p-2/b6-5+/t9-,10+,12-/m1/s1 C14H18N2O4S -2 Marvin 26.1 7 2026-09-22 +C17402 InChIKey QRLCJUNAKLMRGP-ZTWGYATJSA-L Marvin 26.1 7 2026-09-22 +C17403 SMILE CCCCCCCC([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C16H24N2O4S -2 Marvin 26.1 7 2026-09-22 +C17403 InChI InChI=1S/C16H26N2O4S/c1-4-5-6-7-8-9-10(19)17-11-13(20)18-12(15(21)22)16(2,3)23-14(11)18/h11-12,14H,4-9H2,1-3H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H24N2O4S -2 Marvin 26.1 7 2026-09-22 +C17403 InChIKey XVASOOUVMJAZNJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +C17404 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])Cc3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17404 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(22)23)18-13(21)11(14(18)24-16)17-10(20)7-8-3-5-9(19)6-4-8/h3-6,11-12,14,19H,7H2,1-2H3,(H,17,20)(H,22,23)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +C17404 InChIKey AZCVBVRUYHKWHU-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +C17405 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CSCC=C)C(=O)N2[C@H]1C([O-])=O C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-22 +C17405 InChI InChI=1S/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/p-2/t8-,9+,11-/m1/s1 C13H16N2O4S2 -2 Marvin 26.1 7 2026-09-22 +C17405 InChIKey QULKGELYPOJSLP-WCABBAIRSA-L Marvin 26.1 7 2026-09-22 +C17409 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-22 +C17409 InChI 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CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 C21H32O12 0 Marvin 26.1 7 2026-09-22 +C17428 InChI InChI=1S/C21H32O12/c1-8(2)3-11(24)32-19-13-12(17-18(33-17)21(13,28)7-23)9(5-29-19)6-30-20-16(27)15(26)14(25)10(4-22)31-20/h5,8,10,12-20,22-23,25-28H,3-4,6-7H2,1-2H3/t10-,12-,13-,14-,15+,16-,17+,18+,19+,20-,21-/m1/s1 C21H32O12 0 Marvin 26.1 7 2026-09-22 +C17428 InChIKey CHSDMOZSQFIUGK-MZHNZBIYSA-N Marvin 26.1 7 2026-09-22 +C17429 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@](O)(CO)[C@@H]12 C21H34O12 0 Marvin 26.1 7 2026-09-22 +C17429 InChI InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13+,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H34O12 0 Marvin 26.1 7 2026-09-22 +C17429 InChIKey HOCKGUMMVOPFFC-RHMPUOGUSA-N Marvin 26.1 7 2026-09-22 +C17430 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]3O[C@@H]3[C@@](O)(CO)[C@@H]12 C27H42O17 0 Marvin 26.1 7 2026-09-22 +C17430 InChI InChI=1S/C27H42O17/c1-9(2)3-13(30)43-24-15-14(22-23(44-22)27(15,37)8-29)10(5-38-24)6-39-25-21(36)19(34)17(32)12(42-25)7-40-26-20(35)18(33)16(31)11(4-28)41-26/h5,9,11-12,14-26,28-29,31-37H,3-4,6-8H2,1-2H3/t11-,12-,14-,15-,16-,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 C27H42O17 0 Marvin 26.1 7 2026-09-22 +C17430 InChIKey ZTHFWSGQXKJHJD-WWSDMLAVSA-N Marvin 26.1 7 2026-09-22 +C17431 SMILE CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12 C27H44O16 0 Marvin 26.1 7 2026-09-22 +C17431 InChI InChI=1S/C27H44O16/c1-10(2)3-17(31)43-25-18-12(4-14(30)13(18)5-28)11(7-38-25)8-39-26-24(37)22(35)20(33)16(42-26)9-40-27-23(36)21(34)19(32)15(6-29)41-27/h7,10,12-16,18-30,32-37H,3-6,8-9H2,1-2H3/t12-,13-,14+,15-,16-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27-/m1/s1 C27H44O16 0 Marvin 26.1 7 2026-09-22 +C17431 InChIKey AKTRFOPOAKDICT-GHHIWPQQSA-N Marvin 26.1 7 2026-09-22 +C17432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C17432 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C17432 InChIKey FSCYHDCTHRVSKN-CMVHWAPMSA-K Marvin 26.1 7 2026-09-22 +C17433 SMILE CCCCCCCCCCCCCCCCCCCCCCC C23H48 0 Marvin 26.1 7 2026-09-22 +C17433 InChI InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3 C23H48 0 Marvin 26.1 7 2026-09-22 +C17433 InChIKey FIGVVZUWCLSUEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17434 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C17434 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +C17434 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-22 +C17435 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +C17435 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +C17435 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-22 +C17436 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +C17436 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +C17436 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-22 +C17437 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C17437 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +C17437 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-22 +C17438 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +C17438 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +C17438 InChIKey IVLBHBFTRNVIAP-HUIBRQQWSA-K Marvin 26.1 7 2026-09-22 +C17439 SMILE CC(CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C C20H35O7P2 -3 Marvin 26.1 7 2026-09-22 +C17439 InChI InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+ C20H35O7P2 -3 Marvin 26.1 7 2026-09-22 +C17439 InChIKey YJGANOFPASCZBK-VPMBNJIQSA-K Marvin 26.1 7 2026-09-22 +C17440 SMILE CC(CCCC(C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 +C17440 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+ C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 +C17440 InChIKey VZBGWADXUJSBTI-HMMYKYKNSA-K Marvin 26.1 7 2026-09-22 +C17441 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C57H92O27 0 Marvin 26.1 7 2026-09-22 +C17441 InChI InChI=1S/C57H92O27/c1-23-40(80-45-39(71)41(28(63)19-75-45)81-49-43(72)56(74,21-60)22-77-49)36(68)38(70)46(78-23)82-42-33(65)27(62)18-76-48(42)84-50(73)57-13-12-51(2,3)14-25(57)24-8-9-31-52(4)15-26(61)44(83-47-37(69)35(67)34(66)29(17-58)79-47)53(5,20-59)30(52)10-11-54(31,6)55(24,7)16-32(57)64/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,52-,53+,54+,55+,56+,57+/m0/s1 C57H92O27 0 Marvin 26.1 7 2026-09-22 +C17441 InChIKey BDCUGHMNUOTFKX-DDRWPPTGSA-N Marvin 26.1 7 2026-09-22 +C17442 SMILE O=C1CCC[C@@H]2[C@@H]3CCC[NH+]4CCC[C@H](CN12)[C@H]34 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C17442 InChI InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/p+1/t11-,12+,13-,15-/m1/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C17442 InChIKey ZSBXGIUJOOQZMP-QVHKTLOISA-O Marvin 26.1 7 2026-09-22 +C17443 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O C59H94O29 0 Marvin 26.1 7 2026-09-22 +C17443 InChI InChI=1S/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3/t24-,27-,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54+,55+,56+,58+,59+/m0/s1 C59H94O29 0 Marvin 26.1 7 2026-09-22 +C17443 InChIKey CNHZRRBWLMSLDX-WNHLAMKZSA-N Marvin 26.1 7 2026-09-22 +C17444 SMILE COc1cc(O)c(C[C@@H](CCC(C)(C)O)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O C26H32O7 0 Marvin 26.1 7 2026-09-22 +C17444 InChI InChI=1S/C26H32O7/c1-14(2)15(8-9-26(3,4)31)10-18-20(29)12-23(32-5)24-21(30)13-22(33-25(18)24)17-7-6-16(27)11-19(17)28/h6-7,11-12,15,22,27-29,31H,1,8-10,13H2,2-5H3/t15-,22+/m1/s1 C26H32O7 0 Marvin 26.1 7 2026-09-22 +C17444 InChIKey XMUPAAIHKAIUSU-QRQCRPRQSA-N Marvin 26.1 7 2026-09-22 +C17445 SMILE COc1cc(O)c(CC(CCC(C)(C)O)C(C)=C)c(O)c1C(=O)\C=C\c1ccc(O)cc1O C26H32O7 0 Marvin 26.1 7 2026-09-22 +C17445 InChI InChI=1S/C26H32O7/c1-15(2)17(10-11-26(3,4)32)12-19-22(30)14-23(33-5)24(25(19)31)20(28)9-7-16-6-8-18(27)13-21(16)29/h6-9,13-14,17,27,29-32H,1,10-12H2,2-5H3/b9-7+ C26H32O7 0 Marvin 26.1 7 2026-09-22 +C17445 InChIKey YXLKVASXUULQJH-VQHVLOKHSA-N Marvin 26.1 7 2026-09-22 +C17446 SMILE COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O C26H30O6 0 Marvin 26.1 7 2026-09-22 +C17446 InChI InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1 C26H30O6 0 Marvin 26.1 7 2026-09-22 +C17446 InChIKey LTTQKYMNTNISSZ-MWTRTKDXSA-N Marvin 26.1 7 2026-09-22 +C17447 SMILE CCCCCCC\C=C/CC#CC#C[C@@H](O)C=C C17H24O 0 Marvin 26.1 7 2026-09-22 +C17447 InChI InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10-/t17-/m0/s1 C17H24O 0 Marvin 26.1 7 2026-09-22 +C17447 InChIKey UGJAEDFOKNAMQD-MQNTZWLQSA-N Marvin 26.1 7 2026-09-22 +C17449 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-22 +C17449 InChI InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +C17449 InChIKey ZROGCCBNZBKLEL-MPRHSVQHSA-N Marvin 26.1 7 2026-09-22 +C17450 SMILE C[C@H](O)\C=C\[C@@]1(O)C(C)(C)CCC[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H34O8 0 Marvin 26.1 7 2026-09-22 +C17450 InChI InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1 C19H34O8 0 Marvin 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-22 +C17541 InChI 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-22 +C17542 InChI 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IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-22 +C17543 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H75O19 -1 Marvin 26.1 7 2026-09-22 +C17543 InChI InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/p-1/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1 C48H75O19 -1 Marvin 26.1 7 2026-09-22 +C17543 InChIKey NFZYDZXHKFHPGA-QQHDHSITSA-M Marvin 26.1 7 2026-09-22 +C17544 SMILE CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC21C C41H70O12 0 Marvin 26.1 7 2026-09-22 +C17544 InChI 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-1 Marvin 26.1 7 2026-09-22 +C17545 InChIKey CGEOMQZMNZQKNQ-GNDIVNLPSA-M Marvin 26.1 7 2026-09-22 +C17546 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)[C@]3(C)CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C47H75O17 -1 Marvin 26.1 7 2026-09-22 +C17546 InChI InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(61-22)60-20-26-32(52)34(54)36(56)39(62-26)64-37-31(51)25(49)19-59-40(37)63-29-11-12-43(4)27(44(29,5)21-48)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/p-1/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,43-,44-,45+,46+,47-/m0/s1 C47H75O17 -1 Marvin 26.1 7 2026-09-22 +C17546 InChIKey BRIHTFKSRHIMNT-SUJUNPSQSA-M Marvin 26.1 7 2026-09-22 +C17547 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C41H65O13 -1 Marvin 26.1 7 2026-09-22 +C17547 InChI InChI=1S/C41H66O13/c1-36(2)13-15-41(35(49)50)16-14-39(5)21(22(41)17-36)7-8-26-37(3)11-10-27(38(4,20-43)25(37)9-12-40(26,39)6)53-34-32(28(45)23(44)19-51-34)54-33-31(48)30(47)29(46)24(18-42)52-33/h7,22-34,42-48H,8-20H2,1-6H3,(H,49,50)/p-1/t22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1 C41H65O13 -1 Marvin 26.1 7 2026-09-22 +C17547 InChIKey RROGHRHLBLVQSG-UUWFFIQNSA-M Marvin 26.1 7 2026-09-22 +C17548 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)CO[C@H]3O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@@]6(CC[C@@]54C)C([O-])=O)C3(C)C)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C47H75O16 -1 Marvin 26.1 7 2026-09-22 +C17548 InChI InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(60-22)59-21-26-32(51)34(53)36(55)39(61-26)63-37-31(50)25(48)20-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/p-1/t22-,24-,25-,26+,27-,28+,29-,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,44-,45+,46+,47-/m0/s1 C47H75O16 -1 Marvin 26.1 7 2026-09-22 +C17548 InChIKey PVIHUXKVGLMWEM-UYGRZQOISA-M Marvin 26.1 7 2026-09-22 +C17549 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C100H154N10O28P2 -12 Marvin 26.1 7 2026-09-22 +C17549 InChI InChI=1S/C100H166N10O28P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(108-79(20)114)90(89(83(60-112)135-100)136-99-85(107-78(19)113)88(117)87(116)82(59-111)134-99)133-77(18)95(122)104-75(16)94(121)110-81(98(126)127)54-55-84(115)109-80(96(123)105-74(15)93(120)106-76(17)97(124)125)53-21-22-57-102-92(119)73(14)103-91(118)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,111-112,116-117H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H,102,119)(H,103,118)(H,104,122)(H,105,123)(H,106,120)(H,107,113)(H,108,114)(H,109,115)(H,110,121)(H,124,125)(H,126,127)(H,128,129)(H,130,131)/p-12/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80-,81+,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C100H154N10O28P2 -12 Marvin 26.1 7 2026-09-22 +C17549 InChIKey UHVZHKZFXLAOQF-BMLJGQHCSA-B Marvin 26.1 7 2026-09-22 +C17550 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H150N9O27P2 -11 Marvin 26.1 7 2026-09-22 +C17550 InChI InChI=1S/C97H161N9O27P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(104-77(19)110)88(87(81(59-108)130-97)131-96-83(103-76(18)109)86(113)85(112)80(58-107)129-96)128-75(17)92(117)100-73(15)91(116)106-79(95(121)122)53-54-82(111)105-78(52-20-21-56-99-89(114)71(13)98)93(118)101-72(14)90(115)102-74(16)94(119)120/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,107-108,112-113H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H,99,114)(H,100,117)(H,101,118)(H,102,115)(H,103,109)(H,104,110)(H,105,111)(H,106,116)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/p-11/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78-,79+,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C97H150N9O27P2 -11 Marvin 26.1 7 2026-09-22 +C17550 InChIKey MMGDIKBAHBHKDI-GCTRGLIYSA-C Marvin 26.1 7 2026-09-22 +C17553 SMILE CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@H](OC(C)=O)[C@@H](OC(=O)\C=C\c3ccccc3)[C@]3(C)[C@H](CC[C@]43O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]2O)[C@@H](C)O1 C53H78O17 0 Marvin 26.1 7 2026-09-22 +C17553 InChI InChI=1S/C53H78O17/c1-27(54)35-21-23-53(59)36-18-17-33-24-34(20-22-51(33,6)42(36)47(66-31(5)55)49(52(35,53)7)68-39(56)19-16-32-14-12-11-13-15-32)67-40-25-37(60-8)45(29(3)63-40)69-41-26-38(61-9)46(30(4)64-41)70-50-44(58)48(62-10)43(57)28(2)65-50/h11-16,19,28-30,33-38,40-50,57-59H,17-18,20-26H2,1-10H3/b19-16+/t28-,29-,30-,33+,34+,35-,36-,37+,38-,40+,41+,42-,43-,44-,45-,46-,47+,48-,49-,50+,51+,52+,53+/m1/s1 C53H78O17 0 Marvin 26.1 7 2026-09-22 +C17553 InChIKey ZKWQLHAAXWFVPF-BZBRNGFYSA-N Marvin 26.1 7 2026-09-22 +C17555 SMILE COc1ccc(cc1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC=C(C)C)c2O1 C33H40O15 0 Marvin 26.1 7 2026-09-22 +C17555 InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-22 +C17555 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-22 +C17556 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +C17556 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-22 +C17556 InChIKey UFPHFKCTOZIAFY-NTDVEAECSA-L Marvin 26.1 7 2026-09-22 +C17557 SMILE COC(=O)C1(CO)C2CC([NH2+]C\C2=C/C)C23Nc4ccccc4C12CCO3 C21H27N2O4 1 Marvin 26.1 7 2026-09-22 +C17557 InChI InChI=1S/C21H26N2O4/c1-3-13-11-22-17-10-15(13)19(12-24,18(25)26-2)20-8-9-27-21(17,20)23-16-7-5-4-6-14(16)20/h3-7,15,17,22-24H,8-12H2,1-2H3/p+1/b13-3+ C21H27N2O4 1 Marvin 26.1 7 2026-09-22 +C17557 InChIKey OQJSSGHGITUGKL-QLKAYGNNSA-O Marvin 26.1 7 2026-09-22 +C17558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C55H90O 0 Marvin 26.1 7 2026-09-22 +C17558 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H90O 0 Marvin 26.1 7 2026-09-22 +C17558 InChIKey TXKJNHBRVLCYFX-NTDVEAECSA-N Marvin 26.1 7 2026-09-22 +C17563 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-22 +C17563 InChI InChI=1S/C27H30O16/c1-8-23(42-27-21(37)19(35)17(33)15(7-28)41-27)20(36)22(38)26(39-8)43-25-18(34)16-13(32)5-10(29)6-14(16)40-24(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-22 +C17563 InChIKey CAENGMLSMONNBU-QLYOBGCHSA-M Marvin 26.1 7 2026-09-22 +C17564 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C19H28O11 0 Marvin 26.1 7 2026-09-22 +C17564 InChI InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13-,14+,15+,16-,17-,18+,19-/m1/s1 C19H28O11 0 Marvin 26.1 7 2026-09-22 +C17564 InChIKey WKXRKKUZTXIFJY-UELUTJGDSA-N Marvin 26.1 7 2026-09-22 +C17565 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C25H38O16 0 Marvin 26.1 7 2026-09-22 +C17565 InChI InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12+,13-,14-,15+,16-,17+,18-,19-,20+,21+,22-,23+,24+,25-/m1/s1 C25H38O16 0 Marvin 26.1 7 2026-09-22 +C17565 InChIKey BEDWWZCYHCGAKV-NERULQDISA-N Marvin 26.1 7 2026-09-22 +C17566 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)O[C@@H](C)[C@@H](C)OC(=O)CCCCCCC\C=C/CCCCCC C38H70O4 0 Marvin 26.1 7 2026-09-22 +C17566 InChI InChI=1S/C38H70O4/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-38(40)42-36(4)35(3)41-37(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2/h15-18,35-36H,5-14,19-34H2,1-4H3/b17-15+,18-16-/t35-,36+/m1/s1 C38H70O4 0 Marvin 26.1 7 2026-09-22 +C17566 InChIKey DPQCZNIGGNJGTD-MVCBGFDASA-N Marvin 26.1 7 2026-09-22 +C17567 SMILE COc1cc2[C@@H](Cc3ccc(O)cc3)[N+](C)(C)CCc2cc1O C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C17567 InChI InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-18(22)19(23-3)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-22 +C17567 InChIKey ZKTMLINFIQCERN-QGZVFWFLSA-O Marvin 26.1 7 2026-09-22 +C17568 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-22 +C17568 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-22 +C17568 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-22 +C17569 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-22 +C17569 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-22 +C17569 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-22 +C17570 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +C17570 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +C17570 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +C17571 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](CO)[C@]1(O)C=O C21H42N7O13 3 Marvin 26.1 7 2026-09-22 +C17571 InChI InChI=1S/C21H39N7O13/c1-26-9-13(35)10(32)5(2-29)38-17(9)41-16-18(39-6(3-30)21(16,37)4-31)40-15-8(28-20(24)25)11(33)7(27-19(22)23)12(34)14(15)36/h4-18,26,29-30,32-37H,2-3H2,1H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O13 3 Marvin 26.1 7 2026-09-22 +C17571 InChIKey OFNXOACBUMGOPC-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +C17572 SMILE NC(=[NH2+])N[C@H]1[C@H](O)[C@@H](OC([O-])=N)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C8H15N4O9P -2 Marvin 26.1 7 2026-09-22 +C17572 InChI InChI=1S/C8H17N4O9P/c9-7(10)12-1-2(13)6(20-8(11)16)4(15)3(14)5(1)21-22(17,18)19/h1-6,13-15H,(H2,11,16)(H4,9,10,12)(H2,17,18,19)/p-2/t1-,2-,3+,4+,5+,6+/m0/s1 C8H15N4O9P -2 Marvin 26.1 7 2026-09-22 +C17572 InChIKey YIKQEDKIDOHFKU-NCGNNJKGSA-L Marvin 26.1 7 2026-09-22 +C17573 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H40N5O14 1 Marvin 26.1 7 2026-09-22 +C17573 InChI InChI=1S/C21H39N5O14/c1-5-21(35,4-28)16(40-17-8(25-2)10(30)9(29)6(3-27)37-17)18(36-5)38-14-7(26-19(22)23)11(31)15(39-20(24)34)13(33)12(14)32/h5-18,25,27-33,35H,3-4H2,1-2H3,(H2,24,34)(H4,22,23,26)/p+1/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,21+/m0/s1 C21H40N5O14 1 Marvin 26.1 7 2026-09-22 +C17573 InChIKey RQLDKUSQKQMFCN-AEXVNIBOSA-O Marvin 26.1 7 2026-09-22 +C17574 SMILE N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-22 +C17574 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3+,4+,5-,6- C6H15N2O4 1 Marvin 26.1 7 2026-09-22 +C17574 InChIKey ANLMVXSIPASBFL-MBWODLHSSA-O Marvin 26.1 7 2026-09-22 +C17575 SMILE CN[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]([NH2+]C)[C@@H]1O C8H19N2O4 1 Marvin 26.1 7 2026-09-22 +C17575 InChI InChI=1S/C8H18N2O4/c1-9-3-5(11)4(10-2)7(13)8(14)6(3)12/h3-14H,1-2H3/p+1/t3-,4+,5+,6+,7-,8- C8H19N2O4 1 Marvin 26.1 7 2026-09-22 +C17575 InChIKey QRJMLIPXTTYRMQ-SYJWXDLUSA-O Marvin 26.1 7 2026-09-22 +C17576 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](O)C(=O)[C@@H]1O C6H12NO5 1 Marvin 26.1 7 2026-09-22 +C17576 InChI InChI=1S/C6H11NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-4,6,8-10,12H,7H2/p+1/t1-,2-,3+,4+,6-/m0/s1 C6H12NO5 1 Marvin 26.1 7 2026-09-22 +C17576 InChIKey QLDKHEMAGFIRMK-URDJKYRMSA-O Marvin 26.1 7 2026-09-22 +C17577 SMILE O[C@@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C17577 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2+,3-,4-,5+ C6H10O6 0 Marvin 26.1 7 2026-09-22 +C17577 InChIKey VYEGBDHSGHXOGT-BWWDGMNMSA-N Marvin 26.1 7 2026-09-22 +C17578 SMILE [NH3+][C@@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C17578 InChI InChI=1S/C6H13NO5/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,8-12H,7H2/p+1/t1-,2+,3-,4-,5+,6- C6H14NO5 1 Marvin 26.1 7 2026-09-22 +C17578 InChIKey JXAOTICXQLILTC-WJVUKCJRSA-O Marvin 26.1 7 2026-09-22 +C17579 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-22 +C17579 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14+,15-,16-,17+,18+,19-,20+,21-,23-/m1/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-22 +C17579 InChIKey YQYJSBFKSSDGFO-IIHALWDASA-M Marvin 26.1 7 2026-09-22 +C17580 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C17580 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +C17580 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-22 +C17581 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-22 +C17581 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-22 +C17581 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-22 +C17582 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +C17582 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +C17582 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-22 +C17583 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +C17583 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +C17583 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-22 +C17584 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +C17584 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +C17584 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-22 +C17585 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +C17585 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +C17585 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-22 +C17586 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +C17586 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +C17586 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-22 +C17587 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +C17587 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +C17587 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-22 +C17588 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +C17588 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +C17588 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-22 +C17589 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +C17589 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +C17589 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-22 +C17590 SMILE OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C17590 InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 C15H14O6 0 Marvin 26.1 7 2026-09-22 +C17590 InChIKey PFTAWBLQPZVEMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17591 SMILE COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(O)c(c34)-c2c1O 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InChI=1S/C27H30O15/c1-9-23(41-27-21(36)19(34)17(32)15(8-28)40-27)20(35)22(37)26(38-9)42-25-18(33)16-13(31)6-12(30)7-14(16)39-24(25)10-2-4-11(29)5-3-10/h2-7,9,15,17,19-23,26-32,34-37H,8H2,1H3/p-1/t9-,15+,17+,19-,20-,21+,22+,23-,26-,27-/m0/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-22 +C17600 InChIKey ZCSDEGFPWXFQLB-WRHRXROUSA-M Marvin 26.1 7 2026-09-22 +C17601 SMILE O=C1OCC=C1 C4H4O2 0 Marvin 26.1 7 2026-09-22 +C17601 InChI InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2 C4H4O2 0 Marvin 26.1 7 2026-09-22 +C17601 InChIKey VIHAEDVKXSOUAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17602 SMILE O=C1CC=CO1 C4H4O2 0 Marvin 26.1 7 2026-09-22 +C17602 InChI InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1,3H,2H2 C4H4O2 0 Marvin 26.1 7 2026-09-22 +C17602 InChIKey RHDGNLCLDBVESU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17603 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CCC(=C)[C@]2(O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17603 InChI InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17603 InChIKey NFDGWGXWJZESMB-QRTUWBSPSA-N Marvin 26.1 7 2026-09-22 +C17604 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H](O)CC=C(CO)C2=C1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +C17604 InChI InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +C17604 InChIKey LDJXWXVSJIWCST-KCPJHIHWSA-N Marvin 26.1 7 2026-09-22 +C17605 SMILE CC(C)[C@@H]1C[C@H]2C(C=O)=CCC[C@]2(C)[C@H](O)[C@@H]1O C15H24O3 0 Marvin 26.1 7 2026-09-22 +C17605 InChI InChI=1S/C15H24O3/c1-9(2)11-7-12-10(8-16)5-4-6-15(12,3)14(18)13(11)17/h5,8-9,11-14,17-18H,4,6-7H2,1-3H3/t11-,12-,13+,14+,15-/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-22 +C17605 InChIKey KAQCTOHOWHIWCT-AHDPXTMNSA-N Marvin 26.1 7 2026-09-22 +C17606 SMILE CC(C)[C@@H]1CC\C(CO)=C/CCC(=C)[C@@H](O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17606 InChI InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17606 InChIKey DXLKOOQBJKRNLJ-AZTPNKIGSA-N Marvin 26.1 7 2026-09-22 +C17607 SMILE CC(C)[C@@H]1CC\C(C=O)=C/CCC(=C)[C@@H](O)[C@@H]1O C15H24O3 0 Marvin 26.1 7 2026-09-22 +C17607 InChI InChI=1S/C15H24O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,9-10,13-15,17-18H,3-5,7-8H2,1-2H3/b12-6+/t13-,14+,15+/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-22 +C17607 InChIKey PCRVESNDQGVHLI-AZTPNKIGSA-N Marvin 26.1 7 2026-09-22 +C17608 SMILE CC(C)[C@@H]1CC\C(CO)=C\CCC(=C)[C@@H](O)[C@@H]1O C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17608 InChI InChI=1S/C15H26O3/c1-10(2)13-8-7-12(9-16)6-4-5-11(3)14(17)15(13)18/h6,10,13-18H,3-5,7-9H2,1-2H3/b12-6-/t13-,14+,15+/m0/s1 C15H26O3 0 Marvin 26.1 7 2026-09-22 +C17608 InChIKey DXLKOOQBJKRNLJ-INYXVGHSSA-N Marvin 26.1 7 2026-09-22 +C17609 SMILE 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InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)28-19-17(25)15(23)14(22)12(29-19)9-27-18-16(24)13(21)11(20)8-26-18/h4,10-25H,2-3,5-9H2,1H3/t10?,11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H34O10 0 Marvin 26.1 7 2026-09-22 +C17614 InChIKey VXNMHZVTDWLWRX-ZNGULQCWSA-N Marvin 26.1 7 2026-09-22 +C17615 SMILE Oc1ccc(CCC([O-])=NCCC[NH2+]CCCC[NH2+]CCCN=C([O-])CCc2ccc(O)c(O)c2)cc1O C28H42N4O6 0 Marvin 26.1 7 2026-09-22 +C17615 InChI InChI=1S/C28H42N4O6/c33-23-9-5-21(19-25(23)35)7-11-27(37)31-17-3-15-29-13-1-2-14-30-16-4-18-32-28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,29-30,33-36H,1-4,7-8,11-18H2,(H,31,37)(H,32,38) C28H42N4O6 0 Marvin 26.1 7 2026-09-22 +C17615 InChIKey IOLDDENZPBFBHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17616 SMILE [NH3+]CCCN(CCCC[NH2+]CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-22 +C17616 InChI InChI=1S/C28H42N4O6/c29-13-3-18-32(28(38)12-8-22-6-10-24(34)26(36)20-22)17-2-1-14-30-15-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-22 +C17616 InChIKey IWRAOCFRRTWUDF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17617 SMILE [NH3+]CCCN(CCCCN(CCC[NH3+])C(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H44N4O6 2 Marvin 26.1 7 2026-09-22 +C17617 InChI InChI=1S/C28H42N4O6/c29-13-3-17-31(27(37)11-7-21-5-9-23(33)25(35)19-21)15-1-2-16-32(18-4-14-30)28(38)12-8-22-6-10-24(34)26(36)20-22/h5-6,9-10,19-20,33-36H,1-4,7-8,11-18,29-30H2/p+2 C28H44N4O6 2 Marvin 26.1 7 2026-09-22 +C17617 InChIKey MRBLTJLKQIHRTP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17618 SMILE [NH3+]CCC[NH2+]CCCCN(CCCN=C([O-])CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1 C28H43N4O6 1 Marvin 26.1 7 2026-09-22 +C17618 InChI InChI=1S/C28H42N4O6/c29-13-3-15-30-14-1-2-17-32(28(38)12-8-22-6-10-24(34)26(36)20-22)18-4-16-31-27(37)11-7-21-5-9-23(33)25(35)19-21/h5-6,9-10,19-20,30,33-36H,1-4,7-8,11-18,29H2,(H,31,37)/p+1 C28H43N4O6 1 Marvin 26.1 7 2026-09-22 +C17618 InChIKey VZOUDULKCUBJHR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17619 SMILE CC([NH+](C)C)C(=O)N1c2ccccc2Sc2ccccc12 C17H19N2OS 1 Marvin 26.1 7 2026-09-22 +C17619 InChI InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3/p+1 C17H19N2OS 1 Marvin 26.1 7 2026-09-22 +C17619 InChIKey POZJNEBUHLZROM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17620 SMILE CC1(C)OC2(C)C(O)CC1CC2O C10H18O3 0 Marvin 26.1 7 2026-09-22 +C17620 InChI InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3 C10H18O3 0 Marvin 26.1 7 2026-09-22 +C17620 InChIKey JSNQSLSBBZFGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17621 SMILE C\C(CO)=C/CC\C(C)=C\CO C10H18O2 0 Marvin 26.1 7 2026-09-22 +C17621 InChI 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InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37-,38+,39-,40-,41-,42-,43-/m1/s1 C45H38O18 0 Marvin 26.1 7 2026-09-22 +C17624 InChIKey MOJZMWJRUKIQGL-XILRTYJMSA-N Marvin 26.1 7 2026-09-22 +C17625 SMILE O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc(O)c4[C@@H]3[C@@H](O)[C@H](Oc4c([C@@H]5[C@@H](O)[C@H](Oc6cc(O)cc(O)c56)c5ccc(O)c(O)c5)c(O)cc(O)c34)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C60H50O24 0 Marvin 26.1 7 2026-09-22 +C17625 InChI 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InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 C45H36O18 0 Marvin 26.1 7 2026-09-22 +C17631 InChIKey BYSRPHRKESMCPO-LQNPQWRQSA-N Marvin 26.1 7 2026-09-22 +C17632 SMILE O[C@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 C45H36O18 0 Marvin 26.1 7 2026-09-22 +C17632 InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1 C45H36O18 0 Marvin 26.1 7 2026-09-22 +C17632 InChIKey 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InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h7-8,10,12-17,19-21H,3-6H2,1-2H3/b9-7+ C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17634 InChIKey CMULNSPKSRFQAF-VQHVLOKHSA-N Marvin 26.1 7 2026-09-22 +C17635 SMILE CC1CCC(C(=O)C1)C1(C)COC2OC(CO)C(O)C(O)C2O1 C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17635 InChI InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3 C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17635 InChIKey ZJJQMILJDZZZHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17636 SMILE CC1CC\C(=C(\C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17636 InChI InChI=1S/C16H26O7/c1-8-3-4-10(11(18)5-8)9(2)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h8,12-17,19-21H,3-7H2,1-2H3/b10-9+ C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17636 InChIKey WDPNMVOXTFKLMJ-MDZDMXLPSA-N Marvin 26.1 7 2026-09-22 +C17637 SMILE CC1CCC(C(=C)COC2OC(CO)C(O)C(O)C2O)C(=O)C1 C16H26O7 0 Marvin 26.1 7 2026-09-22 +C17637 InChI 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CC(C)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O6 0 Marvin 26.1 7 2026-09-22 +C17642 InChI InChI=1S/C20H28O6/c1-10(2)12-8-13(21)16(4)9-19(25)17(12,5)15(23)20(26-19)14(22)11(3)6-7-18(16,20)24/h8,10-11,14,22,24-25H,6-7,9H2,1-5H3/t11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O6 0 Marvin 26.1 7 2026-09-22 +C17642 InChIKey GUZTTZMSRBAQKX-IVSPXSSRSA-N Marvin 26.1 7 2026-09-22 +C17643 SMILE C[C@@H](CO)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]24O)C(=O)[C@]13C C20H28O7 0 Marvin 26.1 7 2026-09-22 +C17643 InChI InChI=1S/C20H28O7/c1-10-5-6-18(25)16(3)9-19(26)17(4,12(7-13(16)22)11(2)8-21)15(24)20(18,27-19)14(10)23/h7,10-11,14,21,23,25-26H,5-6,8-9H2,1-4H3/t10-,11-,14+,16+,17-,18-,19-,20-/m0/s1 C20H28O7 0 Marvin 26.1 7 2026-09-22 +C17643 InChIKey BKRBOORGXGTRIL-QZIHVOCISA-N Marvin 26.1 7 2026-09-22 +C17644 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17644 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17644 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-22 +C17645 SMILE CC(CO)C1=C(C)[C@]2(O)[C@](O)(C1)[C@@]1(C)CC(=O)O[C@@]22[C@H](O)[C@@H](C)CC[C@]12O C20H30O7 0 Marvin 26.1 7 2026-09-22 +C17645 InChI InChI=1S/C20H30O7/c1-10-5-6-17(24)16(4)8-14(22)27-20(17,15(10)23)19(26)12(3)13(11(2)9-21)7-18(16,19)25/h10-11,15,21,23-26H,5-9H2,1-4H3/t10-,11?,15+,16-,17-,18+,19+,20+/m0/s1 C20H30O7 0 Marvin 26.1 7 2026-09-22 +C17645 InChIKey WIFHAKQJYHVTQK-TZKDRYALSA-N Marvin 26.1 7 2026-09-22 +C17646 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17646 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17646 InChIKey KXGVEGMKQFWNSR-MFSKYVBHSA-M Marvin 26.1 7 2026-09-22 +C17647 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17647 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17647 InChIKey DKPMWHFRUGMUKF-GDYCBZMLSA-M Marvin 26.1 7 2026-09-22 +C17648 SMILE CC(CO)[C@@]1(O)C[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C C20H32O8 0 Marvin 26.1 7 2026-09-22 +C17648 InChI InChI=1S/C20H32O8/c1-10-5-6-16(24)13(3)8-18(26)14(4)15(23,11(2)7-21)9-17(13,25)20(14,27)19(16,28-18)12(10)22/h10-12,21-27H,5-9H2,1-4H3/t10-,11?,12+,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1 C20H32O8 0 Marvin 26.1 7 2026-09-22 +C17648 InChIKey LIGPZBKBGCJTGC-VSDDQSBZSA-N Marvin 26.1 7 2026-09-22 +C17649 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17649 InChI InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17649 InChIKey DKPMWHFRUGMUKF-KWXDGCAGSA-M Marvin 26.1 7 2026-09-22 +C17650 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17650 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23-,24+/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17650 InChIKey GYUVAHWOVINGNE-RMVWDZDYSA-M Marvin 26.1 7 2026-09-22 +C17651 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O6 -1 Marvin 26.1 7 2026-09-22 +C17651 InChI InChI=1S/C24H40O6/c1-12(8-19(27)22(29)30)15-4-5-16-21-17(11-20(28)24(15,16)3)23(2)7-6-14(25)9-13(23)10-18(21)26/h12-21,25-28H,4-11H2,1-3H3,(H,29,30)/p-1/t12-,13+,14-,15-,16+,17+,18-,19-,20+,21+,23+,24-/m1/s1 C24H39O6 -1 Marvin 26.1 7 2026-09-22 +C17651 InChIKey UJYLRDMHTJWIQW-SWSYAYITSA-M Marvin 26.1 7 2026-09-22 +C17652 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@H]2CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-22 +C17652 InChI InChI=1S/C20H32O5/c1-10(8-21)12-7-13-16(2)9-19(23)18(12,4)20(13,24)15(25-19)14-11(16)5-6-17(14,3)22/h10-15,21-24H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,16+,17-,18+,19?,20+/m0/s1 C20H32O5 0 Marvin 26.1 7 2026-09-22 +C17652 InChIKey RZCWUZMNOGOMNA-UBOJSRQSSA-N Marvin 26.1 7 2026-09-22 +C17653 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@]2(C)[C@@]2(O)CC[C@](C)(O)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-22 +C17653 InChI InChI=1S/C20H32O6/c1-10(8-21)11-7-12-15(2)9-19(24)17(11,4)20(12,25)14(26-19)13-16(3,22)5-6-18(13,15)23/h10-14,21-25H,5-9H2,1-4H3/t10?,11-,12-,13+,14+,15-,16-,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-22 +C17653 InChIKey SHKTYUCWKCFSRV-CZKDAFKMSA-N Marvin 26.1 7 2026-09-22 +C17654 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17654 InChI InChI=1S/C24H40O5/c1-13(10-20(27)22(28)29)16-4-5-17-21-18(7-9-24(16,17)3)23(2)8-6-15(25)11-14(23)12-19(21)26/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17654 InChIKey SLDVWYDDPPFGHK-WEZRZJDESA-M Marvin 26.1 7 2026-09-22 +C17655 SMILE CC(CO)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)C(C)[C@@H]42)[C@@]13C C20H32O6 0 Marvin 26.1 7 2026-09-22 +C17655 InChI InChI=1S/C20H32O6/c1-9(7-21)11-5-13-16(3)8-19(24)17(11,4)20(13,25)15(26-19)14-10(2)12(22)6-18(14,16)23/h9-15,21-25H,5-8H2,1-4H3/t9?,10?,11-,12-,13-,14-,15+,16?,17+,18+,19?,20+/m0/s1 C20H32O6 0 Marvin 26.1 7 2026-09-22 +C17655 InChIKey HQUSKUTUDDZKOD-UTOMUYHSSA-N Marvin 26.1 7 2026-09-22 +C17656 SMILE CC(C)[C@@H]1C[C@@H]2[C@@]3(O)[C@@H]4OC(O)(C[C@@]2(C)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H]42)[C@@]13C C20H32O5 0 Marvin 26.1 7 2026-09-22 +C17656 InChI InChI=1S/C20H32O5/c1-9(2)11-6-13-16(4)8-19(23)17(11,5)20(13,24)15(25-19)14-10(3)12(21)7-18(14,16)22/h9-15,21-24H,6-8H2,1-5H3/t10-,11+,12+,13+,14+,15-,16?,17-,18-,19?,20-/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-22 +C17656 InChIKey HYKMWLWHCAPOKZ-GNUHJVPASA-N Marvin 26.1 7 2026-09-22 +C17657 SMILE C[C@H](C[C@@H](O)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17657 InChI InChI=1S/C24H40O5/c1-13(10-20(26)22(28)29)17-6-7-18-16-5-4-14-11-15(25)8-9-23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17657 InChIKey JVQJVQQIJKFTBS-OIQRMTBLSA-M Marvin 26.1 7 2026-09-22 +C17658 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-22 +C17658 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-22 +C17658 InChIKey SMEROWZSTRWXGI-WFVDQZAMSA-M Marvin 26.1 7 2026-09-22 +C17659 SMILE CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2 C20H30O8 0 Marvin 26.1 7 2026-09-22 +C17659 InChI InChI=1S/C20H30O8/c1-9(2)14-8-16(22)12(4)11(14)18(24)13(5,27-14)19(16,25)20(26,28-18)17(23)10(3)6-7-15(12,17)21/h9-11,21-26H,6-8H2,1-5H3/t10-,11?,12-,13-,14-,15+,16-,17+,18?,19?,20-/m1/s1 C20H30O8 0 Marvin 26.1 7 2026-09-22 +C17659 InChIKey KFWCNRCQYZWAFT-LHJGZPAUSA-N Marvin 26.1 7 2026-09-22 +C17660 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17660 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17660 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-22 +C17661 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17661 InChI InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17661 InChIKey ZHCAAZIHTDCFJX-QLEQUTGBSA-M Marvin 26.1 7 2026-09-22 +C17662 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17662 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17662 InChIKey RUDATBOHQWOJDD-DNMBCGTGSA-M Marvin 26.1 7 2026-09-22 +C17663 SMILE CC(=O)OCCCc1ccccc1 C11H14O2 0 Marvin 26.1 7 2026-09-22 +C17663 InChI InChI=1S/C11H14O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3 C11H14O2 0 Marvin 26.1 7 2026-09-22 +C17663 InChIKey JRJGKUTZNBZHNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17664 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17664 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17664 InChIKey RUDATBOHQWOJDD-IKAPKQLESA-M 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OC[C@H]1O[C@@H](Oc2c(O)c(O)cc3O[C@@H](CC(=O)c23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O11 0 Marvin 26.1 7 2026-09-22 +C17675 InChI InChI=1S/C21H22O11/c22-7-14-17(27)18(28)19(29)21(31-14)32-20-15-10(24)5-12(8-1-3-9(23)4-2-8)30-13(15)6-11(25)16(20)26/h1-4,6,12,14,17-19,21-23,25-29H,5,7H2/t12-,14+,17+,18-,19+,21-/m0/s1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +C17675 InChIKey UBFTZAGDGOMJQE-SACPXRHSSA-N Marvin 26.1 7 2026-09-22 +C17676 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 C15H28O2 0 Marvin 26.1 7 2026-09-22 +C17676 InChI InChI=1S/C15H28O2/c1-13(2,16)11-6-9-14(3)7-5-8-15(4,17)12(14)10-11/h11-12,16-17H,5-10H2,1-4H3/t11-,12-,14-,15-/m1/s1 C15H28O2 0 Marvin 26.1 7 2026-09-22 +C17676 InChIKey LKKDASYGWYYFIK-QHSBEEBCSA-N Marvin 26.1 7 2026-09-22 +C17677 SMILE CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(Oc3c(O)cc(CC=C)cc3Oc3ccc(CC=C)cc3)[C@@H]2C1 C33H44O4 0 Marvin 26.1 7 2026-09-22 +C17677 InChI InChI=1S/C33H44O4/c1-7-10-23-12-14-26(15-13-23)36-28-21-24(11-8-2)20-27(34)30(28)37-33(6)18-9-17-32(5)19-16-25(22-29(32)33)31(3,4)35/h7-8,12-15,20-21,25,29,34-35H,1-2,9-11,16-19,22H2,3-6H3/t25-,29-,32-,33-/m1/s1 C33H44O4 0 Marvin 26.1 7 2026-09-22 +C17677 InChIKey AGBYBGPUAJZWDY-CLRSYFRZSA-N Marvin 26.1 7 2026-09-22 +C17678 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(CO)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C29H36O15 0 Marvin 26.1 7 2026-09-22 +C17678 InChI InChI=1S/C29H36O15/c1-13-22(36)24(38)25(39)28(41-13)44-27-26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)23(37)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ C29H36O15 0 Marvin 26.1 7 2026-09-22 +C17678 InChIKey QLZWUGOYBODRLF-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +C17679 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C35H46O20 0 Marvin 26.1 7 2026-09-22 +C17679 InChI InChI=1S/C35H46O20/c1-14-24(42)27(45)30(48)34(51-14)55-32-31(54-23(41)7-4-15-2-5-17(37)19(39)10-15)26(44)22(13-50-33-29(47)28(46)25(43)21(12-36)52-33)53-35(32)49-9-8-16-3-6-18(38)20(40)11-16/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+ C35H46O20 0 Marvin 26.1 7 2026-09-22 +C17679 InChIKey MGCIVWNKCIWQHX-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +C17680 SMILE CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2OC(=O)\C=C\c2ccc(O)c(O)c2)C(O)C(O)C1O C41H56O25 0 Marvin 26.1 7 2026-09-22 +C17680 InChI InChI=1S/C41H56O25/c1-15-26(49)29(52)32(55)39(60-15)66-37-36(64-25(48)7-4-16-2-5-18(44)20(46)10-16)28(51)24(63-41(37)58-9-8-17-3-6-19(45)21(47)11-17)14-59-38-34(57)31(54)35(23(13-43)62-38)65-40-33(56)30(53)27(50)22(12-42)61-40/h2-7,10-11,15,22-24,26-47,49-57H,8-9,12-14H2,1H3/b7-4+ C41H56O25 0 Marvin 26.1 7 2026-09-22 +C17680 InChIKey GICILYIKUQJYMI-QPJJXVBHSA-N Marvin 26.1 7 2026-09-22 +C17682 SMILE 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COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C30H32O9 0 Marvin 26.1 7 2026-09-22 +C17684 InChI InChI=1S/C30H32O9/c1-35-25-11-16(4-6-23(25)32)9-20-19(15-38-30(20)34)8-17-10-21-22(14-31)28(39-29(21)27(12-17)37-3)18-5-7-24(33)26(13-18)36-2/h4-7,10-13,19-20,22,28,31-33H,8-9,14-15H2,1-3H3/t19-,20+,22-,28+/m0/s1 C30H32O9 0 Marvin 26.1 7 2026-09-22 +C17684 InChIKey PYLYQTVVQXPBIJ-OUZJQUPYSA-N Marvin 26.1 7 2026-09-22 +C17685 SMILE COc1cc(C[C@@H]2[C@@H](Cc3ccc(OC)c(OC)c3)COC2=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C31H34O9 0 Marvin 26.1 7 2026-09-22 +C17685 InChI InChI=1S/C31H34O9/c1-35-25-8-5-17(12-27(25)37-3)9-20-16-39-31(34)21(20)10-18-11-22-23(15-32)29(40-30(22)28(13-18)38-4)19-6-7-24(33)26(14-19)36-2/h5-8,11-14,20-21,23,29,32-33H,9-10,15-16H2,1-4H3/t20-,21+,23-,29+/m0/s1 C31H34O9 0 Marvin 26.1 7 2026-09-22 +C17685 InChIKey KNSPNZVXPUCWMJ-WHNHDLKRSA-N Marvin 26.1 7 2026-09-22 +C17686 SMILE COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c(O)c(c3)C(CO)C(O)c3ccc(O)c(OC)c3)COC2=O)ccc1O C30H34O10 0 Marvin 26.1 7 2026-09-22 +C17686 InChI InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3/t19-,20+,22?,28?/m0/s1 C30H34O10 0 Marvin 26.1 7 2026-09-22 +C17686 InChIKey BWOAMGHNXHLWMX-BAOMQRJLSA-N Marvin 26.1 7 2026-09-22 +C17687 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17687 InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +C17687 InChIKey KXGVEGMKQFWNSR-WFTUMUMQSA-M Marvin 26.1 7 2026-09-22 +C17688 SMILE [Al+3].CC(=O)CC([O-])=O.CC(=O)CC([O-])=O.CC(=O)CC([O-])=O C12H15AlO9 0 Marvin 26.1 7 2026-09-22 +C17688 InChI InChI=1S/3C4H6O3.Al/c3*1-3(5)2-4(6)7;/h3*2H2,1H3,(H,6,7);/q;;;+3/p-3 C12H15AlO9 0 Marvin 26.1 7 2026-09-22 +C17688 InChIKey DEVXQDKRGJCZMV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C17689 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17689 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17689 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-22 +C17690 SMILE CC(O)CCc1ccc(O)cc1 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C17690 InChI InChI=1S/C10H14O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-8,11-12H,2-3H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C17690 InChIKey SFUCGABQOMYVJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17701 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-22 +C17701 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-22 +C17701 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-22 +C17702 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-22 +C17702 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-22 +C17702 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-22 +C17703 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-22 +C17703 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-22 +C17703 InChIKey BRZYSWJRSDMWLG-DJWUNRQOSA-Q Marvin 26.1 7 2026-09-22 +C17704 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-22 +C17704 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-22 +C17704 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-22 +C17705 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-22 +C17705 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-22 +C17705 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-22 +C17706 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +C17706 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +C17706 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-22 +C17707 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-22 +C17707 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-22 +C17707 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-22 +C17708 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)C[NH3+] C17H39N5O6 4 Marvin 26.1 7 2026-09-22 +C17708 InChI InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/p+4/t7-,8+,9-,11-,12-,13-,14+,15+,16+,17+/m0/s1 C17H39N5O6 4 Marvin 26.1 7 2026-09-22 +C17708 InChIKey BIDUPMYXGFNAEJ-APGVDKLISA-R Marvin 26.1 7 2026-09-22 +C17709 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17709 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17709 InChIKey WFMQYKIRAVMXSU-LCVFDZPESA-R Marvin 26.1 7 2026-09-22 +C17710 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-22 +C17710 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-22 +C17710 InChIKey NEFDRWXEVITQMN-JWYRXTSNSA-R Marvin 26.1 7 2026-09-22 +C17711 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-22 +C17711 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-22 +C17711 InChIKey GKYYNFPFPFRFFN-LHPGNBRISA-R Marvin 26.1 7 2026-09-22 +C17712 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +C17712 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +C17712 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-22 +C17714 SMILE CCCCCCC([O-])=O C7H13O2 -1 Marvin 26.1 7 2026-09-22 +C17714 InChI InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)/p-1 C7H13O2 -1 Marvin 26.1 7 2026-09-22 +C17714 InChIKey MNWFXJYAOYHMED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17715 SMILE CCCCCCCCCCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-22 +C17715 InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-22 +C17715 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17716 SMILE O[C@H](C=C)C#CC#CC\C=C/CCCCCC=C C17H22O 0 Marvin 26.1 7 2026-09-22 +C17716 InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h3-4,10-11,17-18H,1-2,5-9,12H2/b11-10-/t17-/m1/s1 C17H22O 0 Marvin 26.1 7 2026-09-22 +C17716 InChIKey JRLHSTVTOOELAF-QXPKXGMISA-N Marvin 26.1 7 2026-09-22 +C17717 SMILE C#CC#CCc1ccccc1 C11H8 0 Marvin 26.1 7 2026-09-22 +C17717 InChI InChI=1S/C11H8/c1-2-3-5-8-11-9-6-4-7-10-11/h1,4,6-7,9-10H,8H2 C11H8 0 Marvin 26.1 7 2026-09-22 +C17717 InChIKey ZZGANZXITREHOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C20H18N2O/c23-20(18-12-7-13-21-15-18)22-19(17-10-5-2-6-11-17)14-16-8-3-1-4-9-16/h1-13,15,19H,14H2,(H,22,23) C20H18N2O 0 Marvin 26.1 7 2026-09-22 +C17729 InChIKey DWODOIKZDGJOPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17730 SMILE CCC1(CC)C([O-])=NCCC1=O C9H14NO2 -1 Marvin 26.1 7 2026-09-22 +C17730 InChI InChI=1S/C9H15NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h3-6H2,1-2H3,(H,10,12)/p-1 C9H14NO2 -1 Marvin 26.1 7 2026-09-22 +C17730 InChIKey RGEVWUKXWFOAID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17731 SMILE [Na+].[O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-22 +C17731 InChI InChI=1S/C20H23N7O7.Na/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+1/p-2/t12?,13-;/m0./s1 C20H21N7NaO7 -1 Marvin 26.1 7 2026-09-22 +C17731 InChIKey UDDUKFYJPZYIPC-ZEDZUCNESA-L Marvin 26.1 7 2026-09-22 +C17732 SMILE [Mg++].OO H2MgO2 2 Marvin 26.1 7 2026-09-22 +C17732 InChI InChI=1S/Mg.H2O2/c;1-2/h;1-2H/q+2; H2MgO2 2 Marvin 26.1 7 2026-09-22 +C17732 InChIKey BRQSHRVUMGSDOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17733 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-22 +C17733 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-22 +C17733 InChIKey LLFIMDUWAVPJEJ-DFZGJWFWSA-N Marvin 26.1 7 2026-09-22 +C17734 SMILE CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C([O-])=O)C1(C)C C32H47O5 -1 Marvin 26.1 7 2026-09-22 +C17734 InChI InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/p-1/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1 C32H47O5 -1 Marvin 26.1 7 2026-09-22 +C17734 InChIKey FTQDJVZNPJRVPG-XWEVEMRCSA-M Marvin 26.1 7 2026-09-22 +C17735 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)C4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-22 +C17735 InChI InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17-,18+,19?,20?,21?,22?,23?,24+,25+,27+,28+/m0/s1 C28H48O5 0 Marvin 26.1 7 2026-09-22 +C17735 InChIKey LLFIMDUWAVPJEJ-IPLAFFEMSA-N Marvin 26.1 7 2026-09-22 +C17737 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17737 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14-,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +C17737 InChIKey BHQCQFFYRZLCQQ-PGHAKIONSA-M Marvin 26.1 7 2026-09-22 +C17740 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)\C=C\c1ccc(O)cc1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17740 InChI InChI=1S/C32H44N7O19P3S/c1-32(2,27(45)30(46)35-10-9-22(42)34-11-12-62-23(43)13-20(41)8-5-18-3-6-19(40)7-4-18)15-55-61(52,53)58-60(50,51)54-14-21-26(57-59(47,48)49)25(44)31(56-21)39-17-38-24-28(33)36-16-37-29(24)39/h3-8,16-17,21,25-27,31,40,44-45H,9-15H2,1-2H3,(H,34,42)(H,35,46)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/b8-5+/t21-,25-,26-,27+,31-/m1/s1 C32H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C17740 InChIKey FZWJGTSJBJBNKS-VVHSVQLPSA-I Marvin 26.1 7 2026-09-22 +C17741 SMILE COc1cc(\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C17741 InChI InChI=1S/C33H46N7O20P3S/c1-33(2,28(46)31(47)36-9-8-23(43)35-10-11-64-24(44)13-19(41)6-4-18-5-7-20(42)21(12-18)55-3)15-57-63(53,54)60-62(51,52)56-14-22-27(59-61(48,49)50)26(45)32(58-22)40-17-39-25-29(34)37-16-38-30(25)40/h4-7,12,16-17,22,26-28,32,42,45-46H,8-11,13-15H2,1-3H3,(H,35,43)(H,36,47)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-5/b6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C17741 InChIKey KBVPPTKWCRMUEW-KEJNSVKLSA-I Marvin 26.1 7 2026-09-22 +C17742 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-22 +C17742 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-22 +C17742 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-22 +C17743 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-22 +C17743 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-22 +C17743 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-22 +C17744 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)cc1 C16H20O3 0 Marvin 26.1 7 2026-09-22 +C17744 InChI InChI=1S/C16H20O3/c1-2-3-4-5-15(18)12-16(19)11-8-13-6-9-14(17)10-7-13/h6-12,17-18H,2-5H2,1H3/b11-8+,15-12- C16H20O3 0 Marvin 26.1 7 2026-09-22 +C17744 InChIKey BWAVVEBSGHWPHL-QUHNVXOFSA-N Marvin 26.1 7 2026-09-22 +C17745 SMILE CCCCC\C(O)=C\C(=O)\C=C\c1ccc(O)c(O)c1 C16H20O4 0 Marvin 26.1 7 2026-09-22 +C17745 InChI InChI=1S/C16H20O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h6-11,17,19-20H,2-5H2,1H3/b8-6+,13-11- C16H20O4 0 Marvin 26.1 7 2026-09-22 +C17745 InChIKey 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InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2/t31-,37+,38+,39+,40-,41+,42+,43+/m0/s1 C45H38O18 0 Marvin 26.1 7 2026-09-22 +C17897 InChIKey MOJZMWJRUKIQGL-LKMJJRCWSA-N Marvin 26.1 7 2026-09-22 +C17898 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4CC3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C17898 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +C17898 InChIKey UWEHVAXMSWXKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17899 SMILE COC1=C[C@@]23CC[NH+](C)[C@@H](Cc4ccc(OC)c(O)c24)[C@H]3CC1=O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C17899 InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,10,12-13,22H,6-9H2,1-3H3/p+1/t12-,13+,19-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +C17899 InChIKey OWDQPILTDJLGCN-QHRIQVFBSA-O Marvin 26.1 7 2026-09-22 +C17900 SMILE O[C@H]1C[C@H]2OC(=O)C=C2C=C1 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C17900 InChI InChI=1S/C8H8O3/c9-6-2-1-5-3-8(10)11-7(5)4-6/h1-3,6-7,9H,4H2/t6-,7-/m1/s1 C8H8O3 0 Marvin 26.1 7 2026-09-22 +C17900 InChIKey RAXNUTINVDSFEU-RNFRBKRXSA-N Marvin 26.1 7 2026-09-22 +C17901 SMILE CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +C17901 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-23-27(20,5)15-17-30(8)24-13-10-21-22(11-14-25(31)26(21,3)4)28(24,6)16-18-29(23,30)7/h10,19-20,22-25,31H,9,11-18H2,1-8H3/t20-,22-,23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C17901 InChIKey XVXPXUMUGATHPD-JMJRLLIOSA-N Marvin 26.1 7 2026-09-22 +C17902 SMILE 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OC(=NCCc1ccc(O)cc1)c1cc2cc(O)c(O)cc2c(-c2ccc(O)c(O)c2)c1C([O-])=NCCc1ccc(O)cc1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-22 +C17905 InChI InChI=1S/C34H30N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1 C34H29N2O8 -1 Marvin 26.1 7 2026-09-22 +C17905 InChIKey CLNINZAIEQRASP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17906 SMILE Oc1ccc(CCNC(=O)C2=Cc3cc(O)c(O)cc3[C@@H]([C@H]2C([O-])=NCCc2ccc(O)cc2)c2ccc(O)c(O)c2)cc1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-22 +C17906 InChI InChI=1S/C34H32N2O8/c37-23-6-1-19(2-7-23)11-13-35-33(43)26-15-22-17-29(41)30(42)18-25(22)31(21-5-10-27(39)28(40)16-21)32(26)34(44)36-14-12-20-3-8-24(38)9-4-20/h1-10,15-18,31-32,37-42H,11-14H2,(H,35,43)(H,36,44)/p-1/t31-,32-/m0/s1 C34H31N2O8 -1 Marvin 26.1 7 2026-09-22 +C17906 InChIKey XENYXHLAFMZULS-ACHIHNKUSA-M Marvin 26.1 7 2026-09-22 +C17907 SMILE COc1cc2C=C([C@@H]([C@@H](c3ccc(O)c(O)c3)c2cc1O)C([O-])=NCCc1ccc(O)cc1)C(=O)NCCc1ccc(O)cc1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-22 +C17907 InChI InChI=1S/C35H34N2O8/c1-45-31-18-23-16-27(34(43)36-14-12-20-2-7-24(38)8-3-20)33(35(44)37-15-13-21-4-9-25(39)10-5-21)32(26(23)19-30(31)42)22-6-11-28(40)29(41)17-22/h2-11,16-19,32-33,38-42H,12-15H2,1H3,(H,36,43)(H,37,44)/p-1/t32-,33-/m0/s1 C35H33N2O8 -1 Marvin 26.1 7 2026-09-22 +C17907 InChIKey KTJXNTJMKBMZKA-LQJZCPKCSA-M Marvin 26.1 7 2026-09-22 +C17908 SMILE COc1cc(ccc1O)[C@@H]1[C@@H](C([O-])=NCCc2ccc(O)cc2)C(=Cc2cc(OC)c(O)cc12)C(=O)NCCc1ccc(O)cc1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-22 +C17908 InChI InChI=1S/C36H36N2O8/c1-45-31-18-23(7-12-29(31)41)33-27-20-30(42)32(46-2)19-24(27)17-28(35(43)37-15-13-21-3-8-25(39)9-4-21)34(33)36(44)38-16-14-22-5-10-26(40)11-6-22/h3-12,17-20,33-34,39-42H,13-16H2,1-2H3,(H,37,43)(H,38,44)/p-1/t33-,34-/m0/s1 C36H35N2O8 -1 Marvin 26.1 7 2026-09-22 +C17908 InChIKey XYTYRVFKBJENPE-HEVIKAOCSA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h5,11-14H,1,3-4,6-7H2,2H3/t11-,12-,13-,14-/m0/s1 C15H18O2 0 Marvin 26.1 7 2026-09-22 +C17913 InChIKey HOKNRQOXIXGZDY-XUXIUFHCSA-N Marvin 26.1 7 2026-09-22 +C17914 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-22 +C17914 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +C17914 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-22 +C17915 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +C17915 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C17915 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-22 +C17916 SMILE COC1=CC(=O)c2ccc(OC)cc12 C11H10O3 0 Marvin 26.1 7 2026-09-22 +C17916 InChI 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InChI=1S/C40H44O20/c1-4-21-22-13-14-51-36(49)24(22)16-53-38(21)60-40-34(59-35(48)20-9-6-5-7-10-20)33(54-19(3)43)32(27(57-40)17-52-18(2)42)58-37(50)23-11-8-12-25(28(23)44)55-39-31(47)30(46)29(45)26(15-41)56-39/h4-12,16,21-22,26-27,29-34,38-41,44-47H,1,13-15,17H2,2-3H3/t21-,22+,26-,27-,29-,30+,31-,32-,33+,34-,38+,39-,40+/m1/s1 C40H44O20 0 Marvin 26.1 7 2026-09-22 +C17918 InChIKey SABFJVXXJPRXKP-CFWZQYDDSA-N Marvin 26.1 7 2026-09-22 +C17919 SMILE CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C3C(=O)OCC[C@@]3(O)[C@H]2C=C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C35H42O21 0 Marvin 26.1 7 2026-09-22 +C17919 InChI InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 C35H42O21 0 Marvin 26.1 7 2026-09-22 +C17919 InChIKey XINNQYBYFFJBAM-OBOKACSWSA-N Marvin 26.1 7 2026-09-22 +C17920 SMILE CC(C)[C@@H]1CC[C@H]2C(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H31O2 -1 Marvin 26.1 7 2026-09-22 +C17920 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-14,16-17H,5-11H2,1-4H3,(H,21,22)/p-1/t14-,16+,17-,19-,20-/m1/s1 C20H31O2 -1 Marvin 26.1 7 2026-09-22 +C17920 InChIKey BTAURFWABMSODR-NZODBCNPSA-M Marvin 26.1 7 2026-09-22 +C17921 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O C45H72O20 0 Marvin 26.1 7 2026-09-22 +C17921 InChI InChI=1S/C45H72O20/c1-17-11-26(49)45(58-16-17)18(2)27-38(65-45)31(52)28-21-6-5-19-12-20(7-9-43(19,3)22(21)8-10-44(27,28)4)59-40-36(57)34(55)37(25(15-48)62-40)63-42-39(33(54)30(51)24(14-47)61-42)64-41-35(56)32(53)29(50)23(13-46)60-41/h5,17-18,20-42,46-57H,6-16H2,1-4H3 C45H72O20 0 Marvin 26.1 7 2026-09-22 +C17921 InChIKey RZEWGZBESSWCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17922 SMILE CC1C2C(OC11OCC(C)CC1O)C(O)C1C3CC=C4CC(CCC4(C)C3CCC21C)OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O C39H62O15 0 Marvin 26.1 7 2026-09-22 +C17922 InChI InChI=1S/C39H62O15/c1-16-11-24(42)39(49-15-16)17(2)25-34(54-39)28(44)26-20-6-5-18-12-19(7-9-37(18,3)21(20)8-10-38(25,26)4)50-35-32(48)30(46)33(23(14-41)52-35)53-36-31(47)29(45)27(43)22(13-40)51-36/h5,16-17,19-36,40-48H,6-15H2,1-4H3 C39H62O15 0 Marvin 26.1 7 2026-09-22 +C17922 InChIKey JIVFLIFXUQEQBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17925 SMILE CC([NH3+])C(O)c1ccc(O)c(O)c1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C17925 InChI InChI=1S/C9H13NO3/c1-5(10)9(13)6-2-3-7(11)8(12)4-6/h2-5,9,11-13H,10H2,1H3/p+1 C9H14NO3 1 Marvin 26.1 7 2026-09-22 +C17925 InChIKey GEFQWZLICWMTKF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17926 SMILE [NH3+]Cc1ccccn1 C6H9N2 1 Marvin 26.1 7 2026-09-22 +C17926 InChI InChI=1S/C6H8N2/c7-5-6-3-1-2-4-8-6/h1-4H,5,7H2/p+1 C6H9N2 1 Marvin 26.1 7 2026-09-22 +C17926 InChIKey WOXFMYVTSLAQMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17927 SMILE [NH3+]CCc1nccs1 C5H9N2S 1 Marvin 26.1 7 2026-09-22 +C17927 InChI InChI=1S/C5H8N2S/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2/p+1 C5H9N2S 1 Marvin 26.1 7 2026-09-22 +C17927 InChIKey TWZOYAWHWDRMEZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17928 SMILE Cc1[nH]c(CC[NH3+])c[nH+]1 C6H13N3 2 Marvin 26.1 7 2026-09-22 +C17928 InChI InChI=1S/C6H11N3/c1-5-8-4-6(9-5)2-3-7/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-22 +C17928 InChIKey XDKYTXBAVJELDQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17929 SMILE Cc1[nH+]c[nH]c1CC[NH3+] C6H13N3 2 Marvin 26.1 7 2026-09-22 +C17929 InChI InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-22 +C17929 InChIKey UGYXPZQILZRKJJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17930 SMILE C[NH+](C)CCCSC(N)=[NH2+] C6H17N3S 2 Marvin 26.1 7 2026-09-22 +C17930 InChI InChI=1S/C6H15N3S/c1-9(2)4-3-5-10-6(7)8/h3-5H2,1-2H3,(H3,7,8)/p+2 C6H17N3S 2 Marvin 26.1 7 2026-09-22 +C17930 InChIKey OLHQOJYVQUNWPL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17931 SMILE NC(=[NH2+])SCCc1c[nH+]c[nH]1 C6H12N4S 2 Marvin 26.1 7 2026-09-22 +C17931 InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)/p+2 C6H12N4S 2 Marvin 26.1 7 2026-09-22 +C17931 InChIKey PEHSVUKQDJULKE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17932 SMILE C(C1CC[NH2+]CC1)c1c[nH+]c[nH]1 C9H17N3 2 Marvin 26.1 7 2026-09-22 +C17932 InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)/p+2 C9H17N3 2 Marvin 26.1 7 2026-09-22 +C17932 InChIKey MCNGUYXRBCIGOV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17933 SMILE [S-]C(=[NH+]C1CCCCC1)N1CCC(CC1)c1c[nH+]c[nH]1 C15H25N4S 1 Marvin 26.1 7 2026-09-22 +C17933 InChI InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)/p+1 C15H25N4S 1 Marvin 26.1 7 2026-09-22 +C17933 InChIKey QKDDJDBFONZGBW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C17934 SMILE Clc1ccc(CNC(=[NH2+])SCCCc2c[nH+]c[nH]2)cc1 C14H19ClN4S 2 Marvin 26.1 7 2026-09-22 +C17934 InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)/p+2 C14H19ClN4S 2 Marvin 26.1 7 2026-09-22 +C17934 InChIKey UCAIEVHKDLMIFL-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C17935 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-22 +C17935 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-22 +C17935 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-22 +C17938 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-22 +C17938 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-22 +C17938 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17939 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4cc(O)ccc4nc13)C2=O C20H16N2O5 0 Marvin 26.1 7 2026-09-22 +C17939 InChI InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 C20H16N2O5 0 Marvin 26.1 7 2026-09-22 +C17939 InChIKey HAWSQZCWOQZXHI-FQEVSTJZSA-N Marvin 26.1 7 2026-09-22 +C17940 SMILE CC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-22 +C17940 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12?/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-22 +C17940 InChIKey NPKRTHUUAUNSDZ-IQGGEEFSSA-L Marvin 26.1 7 2026-09-22 +C17941 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-22 +C17941 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-22 +C17941 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C17942 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +C17942 InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +C17942 InChIKey PKMNDDZSIHLLLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17943 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-22 +C17943 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-22 +C17943 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C17944 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-22 +C17944 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-22 +C17944 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-22 +C17945 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +C17945 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +C17945 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +C17946 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-22 +C17946 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-22 +C17946 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C17947 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-22 +C17947 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-22 +C17947 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C17948 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-22 +C17948 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-22 +C17948 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C17949 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +C17949 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +C17949 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +C17950 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-22 +C17950 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-22 +C17950 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-22 +C17951 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-22 +C17951 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-22 +C17951 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-22 +C17952 SMILE CC(O)=N[C@@H](CCP(C)([O-])=O)C([O-])=O C7H12NO5P -2 Marvin 26.1 7 2026-09-22 +C17952 InChI InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/p-2/t6-/m0/s1 C7H12NO5P -2 Marvin 26.1 7 2026-09-22 +C17952 InChIKey VZVQOWUYAAWBCP-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +C17953 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-22 +C17953 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C17953 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-22 +C17954 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-22 +C17954 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +C17954 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-22 +C17955 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-22 +C17955 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C17955 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-22 +C17956 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C17956 InChI InChI=1S/C20H30O3/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)16(12)21/h13-16,21H,1,4-11H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18-,19-,20-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-22 +C17956 InChIKey GVGJRXSJJHLPGZ-DZAVYMGKSA-M Marvin 26.1 7 2026-09-22 +C17957 SMILE COc1cc(cc(O)c1OC)C1=COc2cc([O-])c(OC)c(O)c2C1=O C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C17957 InChI InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +C17957 InChIKey TUGWPJJTQNLKCL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C17958 SMILE COc1cc(cc(OC)c1OC)C1=COc2cc3OCOc3c(OC)c2C1=O C20H18O8 0 Marvin 26.1 7 2026-09-22 +C17958 InChI InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 C20H18O8 0 Marvin 26.1 7 2026-09-22 +C17958 InChIKey RISXUTCDCPHJFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C17959 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C67H110O16P2 -2 Marvin 26.1 7 2026-09-22 +C17959 InChI InChI=1S/C67H112O16P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-78-84(74,75)83-85(76,77)82-67-64(73)65(61(70)59(46-68)80-67)81-66-63(72)62(71)60(69)58(13)79-66/h24,26,28,30,32,34,36,38,40,42,44,58-73H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,74,75)(H,76,77)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t58-,59+,60-,61-,62+,63+,64+,65-,66-,67+/m0/s1 C67H110O16P2 -2 Marvin 26.1 7 2026-09-22 +C17959 InChIKey NIIZNTCKIIHQLM-PQZFNBIFSA-L Marvin 26.1 7 2026-09-22 +C17960 SMILE CCC(C)C([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +C17960 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13?/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +C17960 InChIKey XXASIZMFBGMRJL-DMOKIVMKSA-L Marvin 26.1 7 2026-09-22 +C17961 SMILE CC(C)CC([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +C17961 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11?,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +C17961 InChIKey CJJARRUKCLRYDP-HDRVUXPSSA-L Marvin 26.1 7 2026-09-22 +C17962 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +C17962 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +C17962 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C17963 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2CC[C@H](N=C(C)[O-])C3=CC(=O)C(OC)=CC=C3c2c1OC C27H32NO11 -1 Marvin 26.1 7 2026-09-22 +C17963 InChI InChI=1S/C27H33NO11/c1-12(30)28-16-7-5-13-9-19(38-27-24(34)23(33)22(32)20(11-29)39-27)25(36-3)26(37-4)21(13)14-6-8-18(35-2)17(31)10-15(14)16/h6,8-10,16,20,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/p-1/t16-,20+,22+,23-,24+,27+/m0/s1 C27H32NO11 -1 Marvin 26.1 7 2026-09-22 +C17963 InChIKey UXAFRQPVHYZDED-ZZEDUEFDSA-M Marvin 26.1 7 2026-09-22 +C17964 SMILE CC[C@H]1[C@@H](Cc2cnc[nH]2)COC1=O C10H14N2O2 0 Marvin 26.1 7 2026-09-22 +C17964 InChI InChI=1S/C10H14N2O2/c1-2-9-7(5-14-10(9)13)3-8-4-11-6-12-8/h4,6-7,9H,2-3,5H2,1H3,(H,11,12)/t7-,9-/m0/s1 C10H14N2O2 0 Marvin 26.1 7 2026-09-22 +C17964 InChIKey QVRFSYRSSMDRPS-CBAPKCEASA-N Marvin 26.1 7 2026-09-22 +C17965 SMILE CCCC#CC#C\C=C\CO C10H12O 0 Marvin 26.1 7 2026-09-22 +C17965 InChI InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+ C10H12O 0 Marvin 26.1 7 2026-09-22 +C17965 InChIKey UVYOXYJPADNJRE-CMDGGOBGSA-N Marvin 26.1 7 2026-09-22 +C17966 SMILE C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C[C@](C)(CCC=C(C)C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +C17966 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C17966 InChIKey HXPXUNQUXCHJLL-LZQQOHPBSA-N Marvin 26.1 7 2026-09-22 +C17967 SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC([O-])=N)[C@H]1O C8H16N4O6 0 Marvin 26.1 7 2026-09-22 +C17967 InChI InChI=1S/C8H16N4O6/c9-7(10)12-1-2(13)4(15)5(16)6(3(1)14)18-8(11)17/h1-6,13-16H,(H2,11,17)(H4,9,10,12)/t1-,2-,3+,4+,5-,6-/m1/s1 C8H16N4O6 0 Marvin 26.1 7 2026-09-22 +C17967 InChIKey XGJUZTCIMWIGFC-DSMIOISRSA-N Marvin 26.1 7 2026-09-22 +C17968 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]([NH3+])C[C@@H]1[NH+]=C(N)C([O-])=O C14H26N3O9 1 Marvin 26.1 7 2026-09-22 +C17968 InChI InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/p+1/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1 C14H26N3O9 1 Marvin 26.1 7 2026-09-22 +C17968 InChIKey PVTHJAPFENJVNC-MHRBZPPQSA-O Marvin 26.1 7 2026-09-22 +C17969 SMILE CC(C)C[C@H](NC([O-])=[NH+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=N[C@@H]1[C@H](O)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H]([NH3+])C[C@@H]2N)[C@H](O)[C@H]1O)C([O-])=O C25H46N8O10 0 Marvin 26.1 7 2026-09-22 +C17969 InChI InChI=1S/C25H46N8O10/c1-8(2)4-14(22(39)40)32-25(41)31-13(5-10-7-29-24(28)30-10)21(38)33-15-16(34)18(36)20(19(37)17(15)35)43-23-12(27)6-11(26)9(3)42-23/h8-20,23,34-37H,4-7,26-27H2,1-3H3,(H,33,38)(H,39,40)(H3,28,29,30)(H2,31,32,41)/t9-,10-,11+,12+,13+,14+,15-,16+,17+,18+,19-,20-,23-/m1/s1 C25H46N8O10 0 Marvin 26.1 7 2026-09-22 +C17969 InChIKey UDZJEGDQBWDMOF-NGWVYFPNSA-N Marvin 26.1 7 2026-09-22 +C17970 SMILE CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)C=C(OC)[C@]3(O)O[C@H]12 C15H27N2O7 1 Marvin 26.1 7 2026-09-22 +C17970 InChI InChI=1S/C15H26N2O7/c1-6-5-7(21-4)15(20)14(22-6)23-13-11(19)8(16-2)10(18)9(17-3)12(13)24-15/h5-6,8-14,16-20H,1-4H3/p+1/t6-,8-,9+,10+,11+,12-,13-,14+,15+/m1/s1 C15H27N2O7 1 Marvin 26.1 7 2026-09-22 +C17970 InChIKey JXUOVTMVWNHOAJ-XLBYJKOOSA-O Marvin 26.1 7 2026-09-22 +C17971 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +C17971 InChI InChI=1S/C12H24N2O9/c13-3-6(17)8(19)9(20)10(21)11(3)23-12-4(14)7(18)5(16)2(1-15)22-12/h2-12,15-21H,1,13-14H2/p+2/t2-,3+,4-,5-,6+,7-,8-,9+,10-,11-,12-/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +C17971 InChIKey RQEREARTKFHKFJ-DOPHCPJZSA-P Marvin 26.1 7 2026-09-22 +C17972 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O8 3 Marvin 26.1 7 2026-09-22 +C17972 InChI InChI=1S/C13H27N3O8/c1-16-6-10(21)8(19)4(14)12(11(6)22)24-13-5(15)9(20)7(18)3(2-17)23-13/h3-13,16-22H,2,14-15H2,1H3/p+3/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H30N3O8 3 Marvin 26.1 7 2026-09-22 +C17972 InChIKey KWFHTRCEUOZBDZ-IXMAVWSQSA-Q Marvin 26.1 7 2026-09-22 +C17973 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-22 +C17973 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-22 +C17973 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-22 +C17974 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H]([C@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H34N4O7 4 Marvin 26.1 7 2026-09-22 +C17974 InChI InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/p+4/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O7 4 Marvin 26.1 7 2026-09-22 +C17974 InChIKey WVUDHRISQRHHPW-NHJHCJIZSA-R Marvin 26.1 7 2026-09-22 +C17975 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]1O C14H34N4O5 4 Marvin 26.1 7 2026-09-22 +C17975 InChI InChI=1S/C14H30N4O5/c1-5(15)7-4-3-6(16)14(22-7)23-13-8(17)10(19)11(20)9(18-2)12(13)21/h5-14,18-21H,3-4,15-17H2,1-2H3/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O5 4 Marvin 26.1 7 2026-09-22 +C17975 InChIKey KBIFQFMZFNTDKE-DHPLRXPASA-R Marvin 26.1 7 2026-09-22 +C17976 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17976 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14-,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17976 InChIKey WFMQYKIRAVMXSU-QXCYNEMBSA-R Marvin 26.1 7 2026-09-22 +C17977 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17977 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9-,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17977 InChIKey WFMQYKIRAVMXSU-GBKVUIFDSA-R Marvin 26.1 7 2026-09-22 +C17978 SMILE C[NH2+][C@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H]([NH3+])[C@H](O)[C@@H]1OC C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17978 InChI InChI=1S/C15H32N4O5/c1-6(16)8-5-4-7(17)15(23-8)24-13-9(18)11(20)14(22-3)10(19-2)12(13)21/h6-15,19-21H,4-5,16-18H2,1-3H3/p+4/t6-,7+,8-,9+,10-,11-,12+,13+,14+,15+/m0/s1 C15H36N4O5 4 Marvin 26.1 7 2026-09-22 +C17978 InChIKey WFMQYKIRAVMXSU-ZUHZVTTJSA-R Marvin 26.1 7 2026-09-22 +C17979 SMILE CO[C@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-22 +C17979 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12-,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-22 +C17979 InChIKey VFBPKQSATYZKRX-WKEGKRRDSA-R Marvin 26.1 7 2026-09-22 +C17980 SMILE CO[C@H]1[C@@H](O)[C@@H]([NH3+])[C@@H](O[C@H]2O[C@@H](CC[C@H]2[NH3+])[C@H](C)[NH3+])[C@H](O)[C@@H]1N(C)C(=O)CNC=[NH2+] C18H40N6O6 4 Marvin 26.1 7 2026-09-22 +C17980 InChI InChI=1S/C18H36N6O6/c1-8(20)10-5-4-9(21)18(29-10)30-16-12(22)14(26)17(28-3)13(15(16)27)24(2)11(25)6-23-7-19/h7-10,12-18,26-27H,4-6,20-22H2,1-3H3,(H2,19,23)/p+4/t8-,9+,10-,12+,13-,14-,15+,16+,17+,18+/m0/s1 C18H40N6O6 4 Marvin 26.1 7 2026-09-22 +C17980 InChIKey VFBPKQSATYZKRX-AMFQOMFUSA-R Marvin 26.1 7 2026-09-22 +C17981 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+] C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +C17981 InChI InChI=1S/C12H24N2O8/c13-3-1-4(16)7(17)10(20)11(3)22-12-6(14)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5+,6+,7-,8+,9+,10+,11+,12+/m0/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +C17981 InChIKey NMTZMCPTENZRBY-KXJULSOVSA-P Marvin 26.1 7 2026-09-22 +C17982 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H30N3O7 3 Marvin 26.1 7 2026-09-22 +C17982 InChI InChI=1S/C13H27N3O7/c1-16-8-5(18)2-4(14)12(11(8)21)23-13-7(15)10(20)9(19)6(3-17)22-13/h4-13,16-21H,2-3,14-15H2,1H3/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H30N3O7 3 Marvin 26.1 7 2026-09-22 +C17982 InChIKey SHVSVMWFARPGSO-NVLSRCHWSA-Q Marvin 26.1 7 2026-09-22 +C17983 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O6 4 Marvin 26.1 7 2026-09-22 +C17983 InChI InChI=1S/C13H28N4O6/c1-17-8-5(18)2-4(15)12(11(8)21)23-13-7(16)10(20)9(19)6(3-14)22-13/h4-13,17-21H,2-3,14-16H2,1H3/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+/m0/s1 C13H32N4O6 4 Marvin 26.1 7 2026-09-22 +C17983 InChIKey QOLRPJXGRXMWJL-NVLSRCHWSA-R Marvin 26.1 7 2026-09-22 +C17984 SMILE C[NH2+][C@H]1[C@H](O)C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]1O C13H32N4O4 4 Marvin 26.1 7 2026-09-22 +C17984 InChI InChI=1S/C13H28N4O4/c1-17-10-9(18)4-8(16)12(11(10)19)21-13-7(15)3-2-6(5-14)20-13/h6-13,17-19H,2-5,14-16H2,1H3/p+4/t6-,7+,8-,9+,10-,11+,12+,13+/m0/s1 C13H32N4O4 4 Marvin 26.1 7 2026-09-22 +C17984 InChIKey CPVYVUXPFHPEFB-LJKYVLQWSA-R Marvin 26.1 7 2026-09-22 +C17985 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-22 +C17985 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10+,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-22 +C17985 InChIKey LVWCJJGPEHPHJN-MNMRKGMHSA-R Marvin 26.1 7 2026-09-22 +C17986 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@@H]([NH3+])C[C@@H]1OC C14H34N4O4 4 Marvin 26.1 7 2026-09-22 +C17986 InChI InChI=1S/C14H30N4O4/c1-18-11-10(20-2)5-9(17)13(12(11)19)22-14-8(16)4-3-7(6-15)21-14/h7-14,18-19H,3-6,15-17H2,1-2H3/p+4/t7-,8+,9-,10-,11-,12+,13+,14+/m0/s1 C14H34N4O4 4 Marvin 26.1 7 2026-09-22 +C17986 InChIKey LVWCJJGPEHPHJN-OFIDPPGASA-R Marvin 26.1 7 2026-09-22 +C17987 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-22 +C17987 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-22 +C17987 InChIKey IHPJPQIRNONWGH-GTSDWETFSA-P Marvin 26.1 7 2026-09-22 +C17988 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC([O-])=[NH2+])O1 C18H39N6O6 3 Marvin 26.1 7 2026-09-22 +C17988 InChI InChI=1S/C18H36N6O6/c1-22-7-9-4-5-10(19)17(29-9)30-16-11(20)6-12(28-3)14(15(16)26)24(2)13(25)8-23-18(21)27/h9-12,14-17,22,26H,4-8,19-20H2,1-3H3,(H3,21,23,27)/p+3/t9-,10+,11-,12-,14+,15+,16+,17+/m0/s1 C18H39N6O6 3 Marvin 26.1 7 2026-09-22 +C17988 InChIKey BBWHQSZBCQYJHR-JWYRXTSNSA-Q Marvin 26.1 7 2026-09-22 +C17989 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-22 +C17989 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-22 +C17989 InChIKey FBYTVIISAJWXNX-GTSDWETFSA-R Marvin 26.1 7 2026-09-22 +C17990 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C15H36N4O4 4 Marvin 26.1 7 2026-09-22 +C17990 InChI InChI=1S/C15H32N4O4/c1-18-7-8-4-5-9(16)15(22-8)23-14-10(17)6-11(21-3)12(19-2)13(14)20/h8-15,18-20H,4-7,16-17H2,1-3H3/p+4/t8-,9+,10+,11-,12+,13+,14+,15+/m0/s1 C15H36N4O4 4 Marvin 26.1 7 2026-09-22 +C17990 InChIKey GKYYNFPFPFRFFN-FWCUKHODSA-R Marvin 26.1 7 2026-09-22 +C17991 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C17H39N5O5 4 Marvin 26.1 7 2026-09-22 +C17991 InChI InChI=1S/C17H35N5O5/c1-21-8-9-4-5-10(19)17(26-9)27-16-11(20)6-12(25-3)14(15(16)24)22(2)13(23)7-18/h9-12,14-17,21,24H,4-8,18-20H2,1-3H3/p+4/t9-,10+,11+,12-,14+,15+,16+,17+/m0/s1 C17H39N5O5 4 Marvin 26.1 7 2026-09-22 +C17991 InChIKey NEFDRWXEVITQMN-MKRRRRENSA-R Marvin 26.1 7 2026-09-22 +C17992 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C18H37N5O6 2 Marvin 26.1 7 2026-09-22 +C17992 InChI InChI=1S/C18H35N5O6/c1-21-7-10-4-5-11(19)18(28-10)29-17-12(20)6-13(27-3)15(16(17)26)23(2)14(25)8-22-9-24/h9-13,15-18,21,26H,4-8,19-20H2,1-3H3,(H,22,24)/p+2/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H37N5O6 2 Marvin 26.1 7 2026-09-22 +C17992 InChIKey IHPJPQIRNONWGH-WLWVOYFZSA-P Marvin 26.1 7 2026-09-22 +C17993 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CNC=[NH2+])O1 C18H40N6O5 4 Marvin 26.1 7 2026-09-22 +C17993 InChI InChI=1S/C18H36N6O5/c1-22-7-10-4-5-11(20)18(28-10)29-17-12(21)6-13(27-3)15(16(17)26)24(2)14(25)8-23-9-19/h9-13,15-18,22,26H,4-8,20-21H2,1-3H3,(H2,19,23)/p+4/t10-,11+,12+,13-,15+,16+,17+,18+/m0/s1 C18H40N6O5 4 Marvin 26.1 7 2026-09-22 +C17993 InChIKey FBYTVIISAJWXNX-WLWVOYFZSA-R Marvin 26.1 7 2026-09-22 +C17994 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@@H]([NH2+]C)[C@H]2O)O1 C16H38N4O4 4 Marvin 26.1 7 2026-09-22 +C17994 InChI InChI=1S/C16H34N4O4/c1-4-20-8-9-5-6-10(17)16(23-9)24-15-11(18)7-12(22-3)13(19-2)14(15)21/h9-16,19-21H,4-8,17-18H2,1-3H3/p+4/t9-,10+,11-,12-,13+,14+,15+,16+/m0/s1 C16H38N4O4 4 Marvin 26.1 7 2026-09-22 +C17994 InChIKey MBIKACINXASGTE-PFCCBWJBSA-R Marvin 26.1 7 2026-09-22 +C17995 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)C[NH3+])O1 C18H41N5O5 4 Marvin 26.1 7 2026-09-22 +C17995 InChI InChI=1S/C18H37N5O5/c1-4-22-9-10-5-6-11(20)18(27-10)28-17-12(21)7-13(26-3)15(16(17)25)23(2)14(24)8-19/h10-13,15-18,22,25H,4-9,19-21H2,1-3H3/p+4/t10-,11+,12-,13-,15+,16+,17+,18+/m0/s1 C18H41N5O5 4 Marvin 26.1 7 2026-09-22 +C17995 InChIKey XKGUGTMUSMUVIP-GTSDWETFSA-R Marvin 26.1 7 2026-09-22 +C17996 SMILE CC[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN=C[O-])O1 C19H39N5O6 2 Marvin 26.1 7 2026-09-22 +C17996 InChI InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/p+2/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1 C19H39N5O6 2 Marvin 26.1 7 2026-09-22 +C17996 InChIKey HEQBQGYOPQNTBN-XIDLQPTCSA-P Marvin 26.1 7 2026-09-22 +C17997 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])[C@@H](O)[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O12 5 Marvin 26.1 7 2026-09-22 +C17997 InChI InChI=1S/C21H41N5O12/c1-26-9-13(31)18-17(37-20(9)38-21-15(33)11(29)7(24)6(3-27)34-21)12(30)8(25)19(36-18)35-16-5(23)2-4(22)10(28)14(16)32/h4-21,26-33H,2-3,22-25H2,1H3/p+5/t4-,5+,6-,7-,8-,9+,10+,11+,12-,13-,14-,15-,16-,17+,18-,19+,20-,21-/m1/s1 C21H46N5O12 5 Marvin 26.1 7 2026-09-22 +C17997 InChIKey VDGAVKNERSZOPW-UZVIDTGHSA-S Marvin 26.1 7 2026-09-22 +C17998 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H44N4O12 4 Marvin 26.1 7 2026-09-22 +C17998 InChI InChI=1S/C21H40N4O12/c1-25-10-13(29)18-8(33-20(10)37-21-16(32)14(30)12(28)9(4-26)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)11(27)15(17)31/h5-21,25-32H,2-4,22-24H2,1H3/p+4/t5-,6+,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H44N4O12 4 Marvin 26.1 7 2026-09-22 +C17998 InChIKey WKKBQRRWYZAXFF-VJCYLLSFSA-R Marvin 26.1 7 2026-09-22 +C17999 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +C17999 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +C17999 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-22 +C18000 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-22 +C18000 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-22 +C18000 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-22 +C18001 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +C18001 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +C18001 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-22 +C18002 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-22 +C18002 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-22 +C18002 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-22 +C18003 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-22 +C18003 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-22 +C18003 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-22 +C18004 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +C18004 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +C18004 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-22 +C18005 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +C18005 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17+,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +C18005 InChIKey YGLNWHGPOZHVMV-BHZFYAMWSA-O Marvin 26.1 7 2026-09-22 +C18006 SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3RS 0 Marvin 26.1 7 2026-09-22 +C18007 SMILE [NH3+]CCCC(=O)S[*] C4H9NORS 1 Marvin 26.1 7 2026-09-22 +C18008 SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4RS 0 Marvin 26.1 7 2026-09-22 +C18009 SMILE [NH3+][C@@H](CCC(=O)NCC[C@H](O)C(=O)S[*])C([O-])=O C9H15N2O5RS 0 Marvin 26.1 7 2026-09-22 +C18010 SMILE CSCC[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-22 +C18010 InChI InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)/p-7/t30-,31+,32-,33-,34-,35-,36-/m0/s1 C44H55N10O10S2 -7 Marvin 26.1 7 2026-09-22 +C18010 InChIKey BHSURCCZOBVHJJ-NWOHMYAQSA-G Marvin 26.1 7 2026-09-22 +C18011 SMILE C\C(CO)=C/C=C/CC=O C8H12O2 0 Marvin 26.1 7 2026-09-22 +C18011 InChI InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+ C8H12O2 0 Marvin 26.1 7 2026-09-22 +C18011 InChIKey ARBHCEGTLUXZRX-YNRRLODASA-N Marvin 26.1 7 2026-09-22 +C18012 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1 C10H5O5 -1 Marvin 26.1 7 2026-09-22 +C18012 InChI InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H/p-1 C10H5O5 -1 Marvin 26.1 7 2026-09-22 +C18012 InChIKey RROPNRTUMVVUED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18013 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H8O10 -2 Marvin 26.1 7 2026-09-22 +C18013 InChI InChI=1S/C20H10O10/c21-5-1-7-11(9(23)3-5)17(27)13(19(29)15(7)25)14-18(28)12-8(16(26)20(14)30)2-6(22)4-10(12)24/h1-4,21-24,29-30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +C18013 InChIKey NOKUEYSCIIGRDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18014 SMILE Oc1cc(O)c2C(=O)C(=C([O-])C(=O)c2c1)c1c(O)cc(O)c2C(=O)C=C([O-])C(=O)c12 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +C18014 InChI InChI=1S/C20H10O10/c21-5-1-6-12(7(22)2-5)19(29)16(20(30)17(6)27)14-10(25)3-8(23)13-9(24)4-11(26)18(28)15(13)14/h1-4,21-23,25-26,30H/p-2 C20H8O10 -2 Marvin 26.1 7 2026-09-22 +C18014 InChIKey OOELZGXRYRWDSC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18015 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CCC2=O)C=C C20H26O3 0 Marvin 26.1 7 2026-09-22 +C18015 InChI InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13-,14-,16-,18-,19-,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-22 +C18015 InChIKey MPHXYQVSOFGNEN-JGHPTVLTSA-N Marvin 26.1 7 2026-09-22 +C18016 SMILE C[C@]12[C@@H]3[C@H](OC1=O)C=C1C[C@@](C)(CC[C@H]1[C@@]3(C)CC[C@@H]2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-22 +C18016 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13-,14-,15+,16-,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +C18016 InChIKey SPZLJXUKZRAIQP-KSYFULEYSA-N Marvin 26.1 7 2026-09-22 +C18017 SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +C18017 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +C18017 InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18018 SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-22 +C18018 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C18018 InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18019 SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C18019 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C18019 InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18020 SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C18020 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C18020 InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18021 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C35H35N4O5 -1 Marvin 26.1 7 2026-09-22 +C18021 InChI InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1 C35H35N4O5 -1 Marvin 26.1 7 2026-09-22 +C18021 InChIKey NSFSLUUZQIAOOX-QEWKCGBTSA-M Marvin 26.1 7 2026-09-22 +C18022 SMILE CCc1c(C)c(C=O)[nH]c1\C=C1/NC2=C([C@@H](C(=O)OC)C(=O)C2=C1C)C1=[NH+]\C(=C/C2N=C(O)C(C=C)=C2C)[C@@H](C)[C@@H]1CCC([O-])=O C35H38N4O7 0 Marvin 26.1 7 2026-09-22 +C18022 InChI InChI=1S/C35H38N4O7/c1-8-19-15(3)26(14-40)36-25(19)13-24-18(6)28-32(38-24)29(30(33(28)43)35(45)46-7)31-21(10-11-27(41)42)17(5)22(37-31)12-23-16(4)20(9-2)34(44)39-23/h9,12-14,17,21,23,30,36,38H,2,8,10-11H2,1,3-7H3,(H,39,44)(H,41,42)/b22-12-,24-13-/t17-,21-,23?,30+/m0/s1 C35H38N4O7 0 Marvin 26.1 7 2026-09-22 +C18022 InChIKey UPTOFVMJPJKGLB-HPUKAKFESA-N Marvin 26.1 7 2026-09-22 +C18023 SMILE 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CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18026 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18026 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-22 +C18027 SMILE CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C18027 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C18027 InChIKey GGAXPLCKKANQED-BDAKNGLRSA-N Marvin 26.1 7 2026-09-22 +C18028 SMILE C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +C18028 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +C18028 InChIKey ZVAHHEYPLKVJSO-RSJOWCBRSA-N Marvin 26.1 7 2026-09-22 +C18029 SMILE C[C@H]1O[C@@H](CC(=O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18029 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-14,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,14-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18029 InChIKey CZNNQWMLAHSKRA-RRLVPJIRSA-K Marvin 26.1 7 2026-09-22 +C18030 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18030 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-,14-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18030 InChIKey CEQVCLWWGAYCPR-JANNVIMPSA-L Marvin 26.1 7 2026-09-22 +C18031 SMILE C[C@H]1O[C@@H](C[C@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18031 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12+,13-,14-,15-,16-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18031 InChIKey XPIWJCQKSXFPJI-WXUBNNCZSA-L Marvin 26.1 7 2026-09-22 +C18032 SMILE C[C@H]1O[C@@H](CCC1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-22 +C18032 InChI InChI=1S/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/p-3/t9-,11+,12-,13-,14-/m1/s1 C16H21N2O13P2 -3 Marvin 26.1 7 2026-09-22 +C18032 InChIKey YINKRXMSCURQIS-RHZHCTOVSA-K Marvin 26.1 7 2026-09-22 +C18033 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-22 +C18033 InChI InChI=1S/C16H27N3O12P2/c1-8-6-19(16(22)18-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(17)9(2)28-14/h6,9-14,20H,3-5,7,17H2,1-2H3,(H,23,24)(H,25,26)(H,18,21,22)/p-2/t9-,10+,11+,12-,13-,14-/m1/s1 C16H25N3O12P2 -2 Marvin 26.1 7 2026-09-22 +C18033 InChIKey QBCDCCNQCPTNSU-GSZZWUTPSA-L Marvin 26.1 7 2026-09-22 +C18034 SMILE C[C@H]1O[C@@H](CC[C@@H]1[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-22 +C18034 InChI InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t11-,12+,13+,14-,15-,16-/m1/s1 C18H29N3O12P2 -2 Marvin 26.1 7 2026-09-22 +C18034 InChIKey XZDZLDKUTVVABQ-HIFUNWJGSA-L Marvin 26.1 7 2026-09-22 +C18035 SMILE C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18035 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,17-/m1/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18035 InChIKey JOZTVKXGCLUNKC-RMNYBWTPSA-K Marvin 26.1 7 2026-09-22 +C18036 SMILE CC1(C)CCCC2=C1[C@H]1OC(=O)\C(=C\O)[C@H]1C2 C14H18O3 0 Marvin 26.1 7 2026-09-22 +C18036 InChI InChI=1S/C14H18O3/c1-14(2)5-3-4-8-6-9-10(7-15)13(16)17-12(9)11(8)14/h7,9,12,15H,3-6H2,1-2H3/b10-7+/t9-,12+/m1/s1 C14H18O3 0 Marvin 26.1 7 2026-09-22 +C18036 InChIKey UTOQMVIHBGIRGU-DTHKZTQTSA-N Marvin 26.1 7 2026-09-22 +C18037 SMILE CC1=C[C@H](O\C=C2/[C@H]3CC4=C([C@H]3OC2=O)C(C)(C)CCC4)OC1=O C19H22O5 0 Marvin 26.1 7 2026-09-22 +C18037 InChI InChI=1S/C19H22O5/c1-10-7-14(23-17(10)20)22-9-13-12-8-11-5-4-6-19(2,3)15(11)16(12)24-18(13)21/h7,9,12,14,16H,4-6,8H2,1-3H3/b13-9+/t12-,14-,16+/m1/s1 C19H22O5 0 Marvin 26.1 7 2026-09-22 +C18037 InChIKey QXTUQXRFEBHUBA-DYLOANJQSA-N Marvin 26.1 7 2026-09-22 +C18038 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +C18038 InChI InChI=1S/C21H32O3/c1-12(22)15-4-5-16-19-17(7-9-21(15,16)3)20(2)8-6-14(23)10-13(20)11-18(19)24/h11,14-19,23-24H,4-10H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C18038 InChIKey UEWNVBNIVGLQPG-XXHSLLPRSA-N Marvin 26.1 7 2026-09-22 +C18039 SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]33C[C@H](OC3O)[C@H]21 C21H28O5 0 Marvin 26.1 7 2026-09-22 +C18039 InChI InChI=1S/C21H28O5/c1-20-7-6-12(23)8-11(20)2-3-13-14-4-5-15(16(24)10-22)21(14)9-17(18(13)20)26-19(21)25/h8,13-15,17-19,22,25H,2-7,9-10H2,1H3/t13-,14-,15+,17-,18+,19?,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-22 +C18039 InChIKey QUQBHBRVKLEOEI-UBWIUKTRSA-N Marvin 26.1 7 2026-09-22 +C18040 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H32O3 0 Marvin 26.1 7 2026-09-22 +C18040 InChI InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15-,16-,17-,18+,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +C18040 InChIKey USPYDUPOCUYHQL-KVHKMPIWSA-N Marvin 26.1 7 2026-09-22 +C18041 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +C18041 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-14,16-19,22H,4-12H2,1-3H3/t13-,14-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +C18041 InChIKey DYVGYXXLXQESJE-SKLBOBKVSA-N Marvin 26.1 7 2026-09-22 +C18042 SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H36O2 0 Marvin 26.1 7 2026-09-22 +C18042 InChI InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-22 +C18042 InChIKey YWYQTGBBEZQBGO-CGVINKDUSA-N Marvin 26.1 7 2026-09-22 +C18043 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C27H45O4S -1 Marvin 26.1 7 2026-09-22 +C18043 InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H45O4S -1 Marvin 26.1 7 2026-09-22 +C18043 InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-M Marvin 26.1 7 2026-09-22 +C18044 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-22 +C18044 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-22 +C18044 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-22 +C18045 SMILE C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)C=C1C[C@@H](O)CC[C@]31C C19H28O3 0 Marvin 26.1 7 2026-09-22 +C18045 InChI InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h10,12-15,17,20-21H,3-9H2,1-2H3/t12-,13-,14-,15+,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +C18045 InChIKey OLPSAOWBSPXZEA-JIEICEMKSA-N Marvin 26.1 7 2026-09-22 +C18046 SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NC([*])=O C17H27N5O4R2S 0 Marvin 26.1 7 2026-09-22 +C18047 SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*])[C@H]2NC1=O C18H26N5O6R2S -1 Marvin 26.1 7 2026-09-22 +C18048 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +C18048 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +C18048 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +C18049 SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3R 0 Marvin 26.1 7 2026-09-22 +C18050 SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C18050 InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C18050 InChIKey PJTTXANTBQDXME-VJRJJCRKSA-L Marvin 26.1 7 2026-09-22 +C18051 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C18051 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C18051 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-22 +C18052 SMILE CC(C)=CC[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C18052 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C18052 InChIKey LHLLBECTIHFNGQ-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +C18053 SMILE CC(C)=CCC(Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-22 +C18053 InChI InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15?,23-/m0/s1 C25H28O6 0 Marvin 26.1 7 2026-09-22 +C18053 InChIKey XRYVAQQLDYTHCL-GMTBNIFVSA-N Marvin 26.1 7 2026-09-22 +C18054 SMILE [NH3+][C@@H]1[C@@H](OC(=C)C([O-])=O)C=CC=C1C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +C18054 InChI InChI=1S/C10H11NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +C18054 InChIKey OKLGKGPAZUNROU-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +C18055 SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C18055 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C18055 InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-22 +C18056 SMILE C[NH2+]CCc1c[nH]c2ccc(C[C@@H]3COC([O-])=N3)cc12 C15H19N3O2 0 Marvin 26.1 7 2026-09-22 +C18056 InChI InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m1/s1 C15H19N3O2 0 Marvin 26.1 7 2026-09-22 +C18056 InChIKey QGGCHSMZXKNGCK-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +C18059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C18059 InChI InChI=1S/C52H85N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h17-18,21-22,25-26,29-32,46-47,49-51,56-57H,11-16,19-20,23-24,27-28,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/b40-21+,41-22+,42-25+,43-26+,44-30+,45-31+/t46-,47+,49+,50+,51+/m0/s1 C52H82N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C18059 InChIKey DCAZOLWWPLSROK-DXHGDTBASA-K Marvin 26.1 7 2026-09-22 +C18060 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C18060 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +C18060 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-22 +C18061 SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 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InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18068 SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C18068 InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9+,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C18068 InChIKey CZMRCDWAGMRECN-VJRJJCRKSA-N Marvin 26.1 7 2026-09-22 +C18069 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCCN(CCC\N=C(/[O-])\C=C\c1ccc(O)cc1)C(=O)\C=C\c1ccc(O)cc1 C34H36N3O6 -1 Marvin 26.1 7 2026-09-22 +C18069 InChI InChI=1S/C34H37N3O6/c38-29-13-4-26(5-14-29)10-19-32(41)35-22-1-2-24-37(34(43)21-12-28-8-17-31(40)18-9-28)25-3-23-36-33(42)20-11-27-6-15-30(39)16-7-27/h4-21,38-40H,1-3,22-25H2,(H,35,41)(H,36,42)/p-1/b19-10+,20-11+,21-12+ C34H36N3O6 -1 Marvin 26.1 7 2026-09-22 +C18069 InChIKey PFDVWJCSCYDRMZ-AUCPOXKISA-M Marvin 26.1 7 2026-09-22 +C18070 SMILE O\C(\C=C\c1ccc(O)c(O)c1)=N/CCCN(CCCC\N=C(/[O-])\C=C\c1ccc(O)c(O)c1)C(=O)\C=C\c1ccc(O)c(O)c1 C34H36N3O9 -1 Marvin 26.1 7 2026-09-22 +C18070 InChI InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/p-1/b13-7+,14-8+,15-9+ C34H36N3O9 -1 Marvin 26.1 7 2026-09-22 +C18070 InChIKey ZKNHGZHOGBDPIA-ZOWBABNGSA-M Marvin 26.1 7 2026-09-22 +C18071 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2ccc(O)c(OC)c2)C(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O C37H42N3O9 -1 Marvin 26.1 7 2026-09-22 +C18071 InChI InChI=1S/C37H43N3O9/c1-47-32-23-26(7-13-29(32)41)10-16-35(44)38-19-4-5-21-40(37(46)18-12-28-9-15-31(43)34(25-28)49-3)22-6-20-39-36(45)17-11-27-8-14-30(42)33(24-27)48-2/h7-18,23-25,41-43H,4-6,19-22H2,1-3H3,(H,38,44)(H,39,45)/p-1/b16-10+,17-11+,18-12+ C37H42N3O9 -1 Marvin 26.1 7 2026-09-22 +C18071 InChIKey KMJWIBDYGUTEFB-WLJYFSRTSA-M Marvin 26.1 7 2026-09-22 +C18072 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-22 +C18072 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-22 +C18072 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-22 +C18073 SMILE COc1cc(\C=C\C(\[O-])=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-22 +C18073 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-34(45)40-15-7-17-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)16-6-5-14-39-33(44)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-22 +C18073 InChIKey BIYOYDFZENIVGB-FOXWYSRTSA-L Marvin 26.1 7 2026-09-22 +C18075 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +C18075 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +C18075 InChIKey YQDZGFAYWGWSJK-SLMGBJJTSA-N Marvin 26.1 7 2026-09-22 +C18076 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +C18076 InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +C18076 InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-22 +C18077 SMILE [O-]C(=O)\C=C\c1ccc2OCOc2c1 C10H7O4 -1 Marvin 26.1 7 2026-09-22 +C18077 InChI InChI=1S/C10H8O4/c11-10(12)4-2-7-1-3-8-9(5-7)14-6-13-8/h1-5H,6H2,(H,11,12)/p-1/b4-2+ C10H7O4 -1 Marvin 26.1 7 2026-09-22 +C18077 InChIKey QFQYZMGOKIROEC-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +C18078 SMILE O=C1Oc2cc3OCOc3cc2C=C1 C10H6O4 0 Marvin 26.1 7 2026-09-22 +C18078 InChI InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 C10H6O4 0 Marvin 26.1 7 2026-09-22 +C18078 InChIKey MLQTZXHZYMNZJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18079 SMILE COc1cc2OC(=O)C=Cc2cc1O C10H8O4 0 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InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12?,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +C18094 InChIKey QGNZSCRNMXQWNR-MGYZEILKSA-K Marvin 26.1 7 2026-09-22 +C18095 SMILE CC(C)[C@H](N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H](C)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=NCC([O-])=N C38H47N8O10 -7 Marvin 26.1 7 2026-09-22 +C18095 InChI InChI=1S/C38H54N8O10/c1-20(2)31(37(55)41-19-29(40)48)46-38(56)32(21(3)4)45-35(53)27(15-16-30(49)50)43-36(54)28(18-23-9-7-6-8-10-23)44-33(51)22(5)42-34(52)26(39)17-24-11-13-25(47)14-12-24/h6-14,20-22,26-28,31-32,47H,15-19,39H2,1-5H3,(H2,40,48)(H,41,55)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H,46,56)(H,49,50)/p-7/t22-,26+,27+,28+,31+,32+/m1/s1 C38H47N8O10 -7 Marvin 26.1 7 2026-09-22 +C18095 InChIKey NUNBRHVOPFWRRG-RCEFDBTISA-G Marvin 26.1 7 2026-09-22 +C18096 SMILE OCC1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C18096 InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +C18096 InChIKey BGWGXPAPYGQALX-JDJSBBGDSA-L Marvin 26.1 7 2026-09-22 +C18097 SMILE CC(C)[C@H](N=C([O-])[C@@H](N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H](C)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C([O-])=NCC([O-])=N C37H45N8O10 -7 Marvin 26.1 7 2026-09-22 +C18097 InChI InChI=1S/C37H52N8O10/c1-19(2)30(36(54)40-18-28(39)47)45-37(55)31(20(3)4)44-35(53)27(17-29(48)49)43-34(52)26(16-22-9-7-6-8-10-22)42-32(50)21(5)41-33(51)25(38)15-23-11-13-24(46)14-12-23/h6-14,19-21,25-27,30-31,46H,15-18,38H2,1-5H3,(H2,39,47)(H,40,54)(H,41,51)(H,42,50)(H,43,52)(H,44,53)(H,45,55)(H,48,49)/p-7/t21-,25+,26+,27+,30+,31+/m1/s1 C37H45N8O10 -7 Marvin 26.1 7 2026-09-22 +C18097 InChIKey CJAORFIPPWIGPG-QXYJMILXSA-G 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Marvin 26.1 7 2026-09-22 +C18103 InChIKey WCLNVRQZUKYVAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18104 SMILE Clc1cc2oc3cc(Cl)c(Cl)cc3c2cc1Cl C12H4Cl4O 0 Marvin 26.1 7 2026-09-22 +C18104 InChI InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H C12H4Cl4O 0 Marvin 26.1 7 2026-09-22 +C18104 InChIKey KSMVNVHUTQZITP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18105 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-22 +C18105 InChI InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-22 +C18105 InChIKey SBMIVUVRFPGOEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18106 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl C12H3Cl5O 0 Marvin 26.1 7 2026-09-22 +C18106 InChI InChI=1S/C12H3Cl5O/c13-6-1-4-5-2-8(15)10(16)11(17)12(5)18-9(4)3-7(6)14/h1-3H C12H3Cl5O 0 Marvin 26.1 7 2026-09-22 +C18106 InChIKey OGBQILNBLMPPDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18107 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2cc1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18107 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18107 InChIKey LVYBAQIVPKCOEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18108 SMILE Clc1cc2oc3cc(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18108 InChI InChI=1S/C12H2Cl6O/c13-3-1-5-7(11(17)9(3)15)8-6(19-5)2-4(14)10(16)12(8)18/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18108 InChIKey PYUSJFJVDVSXIU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18109 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18109 InChI InChI=1S/C12H2Cl6O/c13-4-1-3-7-6(2-5(14)8(15)10(7)17)19-12(3)11(18)9(4)16/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18109 InChIKey JEYJJJXOFWNEHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18110 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)cc23)c(Cl)c1Cl C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18110 InChI InChI=1S/C12H2Cl6O/c13-5-1-3-4-2-6(14)8(16)10(18)12(4)19-11(3)9(17)7(5)15/h1-2H C12H2Cl6O 0 Marvin 26.1 7 2026-09-22 +C18110 InChIKey XTAHLACQOVXINQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18111 SMILE Clc1cc2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-22 +C18111 InChI InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-22 +C18111 InChIKey WDMKCPIVJOGHBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18112 SMILE Clc1cc2oc3c(Cl)c(Cl)c(Cl)c(Cl)c3c2c(Cl)c1Cl C12HCl7O 0 Marvin 26.1 7 2026-09-22 +C18112 InChI InChI=1S/C12HCl7O/c13-2-1-3-4(7(15)6(2)14)5-8(16)9(17)10(18)11(19)12(5)20-3/h1H C12HCl7O 0 Marvin 26.1 7 2026-09-22 +C18112 InChIKey VEZCTZWLJYWARH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18113 SMILE Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Cl)c(Cl)c(Cl)c23)c1Cl C12Cl8O 0 Marvin 26.1 7 2026-09-22 +C18113 InChI InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15 C12Cl8O 0 Marvin 26.1 7 2026-09-22 +C18113 InChIKey RHIROFAGUQOFLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18114 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C18114 InChI InChI=1S/C12H6Cl4/c13-9-3-1-7(2-4-9)8-5-10(14)12(16)11(15)6-8/h1-6H C12H6Cl4 0 Marvin 26.1 7 2026-09-22 +C18114 InChIKey BHWVLZJTVIYLIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18115 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18115 InChI InChI=1S/C12H4Cl6/c13-7-1-5(2-8(14)11(7)17)6-3-9(15)12(18)10(16)4-6/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18115 InChIKey ZHLICBPIXDOFFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18116 SMILE Clc1ccc(cc1Cl)-c1ccc(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18116 InChI InChI=1S/C12H5Cl5/c13-8-3-1-6(5-10(8)15)7-2-4-9(14)12(17)11(7)16/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18116 InChIKey WIDHRBRBACOVOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18117 SMILE Clc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18117 InChI InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18117 InChIKey SXZSFWHOSHAKMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18118 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18118 InChI InChI=1S/C12H5Cl5/c13-8-2-1-6(3-10(8)15)7-4-11(16)12(17)5-9(7)14/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18118 InChIKey IUTPYMGCWINGEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18119 SMILE Clc1ccc(c(Cl)c1)-c1cc(Cl)c(Cl)c(Cl)c1 C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18119 InChI InChI=1S/C12H5Cl5/c13-7-1-2-8(9(14)5-7)6-3-10(15)12(17)11(16)4-6/h1-5H C12H5Cl5 0 Marvin 26.1 7 2026-09-22 +C18119 InChIKey YAHNWSSFXMVPOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18120 SMILE Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18120 InChI InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18120 InChIKey LCXMEXLGMKFLQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18121 SMILE Clc1ccc(c(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18121 InChI InChI=1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18121 InChIKey YTWXDQVNPCIEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18122 SMILE Clc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1 C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18122 InChI InChI=1S/C12H4Cl6/c13-7-4-9(15)8(14)3-6(7)5-1-10(16)12(18)11(17)2-5/h1-4H C12H4Cl6 0 Marvin 26.1 7 2026-09-22 +C18122 InChIKey AZXHAWRMEPZSSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18123 SMILE Clc1cc(cc(Cl)c1Cl)-c1cc(Cl)c(Cl)c(Cl)c1Cl C12H3Cl7 0 Marvin 26.1 7 2026-09-22 +C18123 InChI InChI=1S/C12H3Cl7/c13-6-1-4(2-7(14)10(6)17)5-3-8(15)11(18)12(19)9(5)16/h1-3H C12H3Cl7 0 Marvin 26.1 7 2026-09-22 +C18123 InChIKey XUAWBXBYHDRROL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18124 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@@H]4C[C@H](C5OC45)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6O 0 Marvin 26.1 7 2026-09-22 +C18124 InChI InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3-,4-,5+,6?,7?,10-,11-/m0/s1 C12H8Cl6O 0 Marvin 26.1 7 2026-09-22 +C18124 InChIKey DFBKLUNHFCTMDC-QINJUESRSA-N Marvin 26.1 7 2026-09-22 +C18125 SMILE [NH3+][C@@H](COP([O-])(=O)OCC(O)COC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +C18126 SMILE OCC(O)COP([O-])(=O)OCC(O)COC([*])=O C7H13O9PR -1 Marvin 26.1 7 2026-09-22 +C18127 SMILE COC(=O)\C=C\C(\[O-])=N\[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH+]3CC1CC1)c45 C25H30N2O6 0 Marvin 26.1 7 2026-09-22 +C18127 InChI InChI=1S/C25H30N2O6/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29)/b7-6+/t16-,18-,23+,24+,25-/m1/s1 C25H30N2O6 0 Marvin 26.1 7 2026-09-22 +C18127 InChIKey PQKHESYTSKMWFP-WZJCLRDWSA-N Marvin 26.1 7 2026-09-22 +C18128 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35O C26H27N2O3 1 Marvin 26.1 7 2026-09-22 +C18128 InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H27N2O3 1 Marvin 26.1 7 2026-09-22 +C18128 InChIKey WIYUZYBFCWCCQJ-IFKAHUTRSA-O Marvin 26.1 7 2026-09-22 +C18129 SMILE OC(COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(COC([*])=O)OC([*])=O C12H17O16P2R3 -2 Marvin 26.1 7 2026-09-22 +C18130 SMILE Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1[nH]c2[C@@H]4Oc6c7c(C[C@H]8[NH+](CC9CC9)CC[C@@]47[C@@]8(O)Cc2c1C[C@@]35O)ccc6O C40H44N3O6 1 Marvin 26.1 7 2026-09-22 +C18130 InChI InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/p+1/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 C40H44N3O6 1 Marvin 26.1 7 2026-09-22 +C18130 InChIKey APSUXPSYBJVPPS-YAUKWVCOSA-O Marvin 26.1 7 2026-09-22 +C18131 SMILE CC(C)=CCC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C17H21O3 -1 Marvin 26.1 7 2026-09-22 +C18131 InChI InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/p-1/b13-7+ C17H21O3 -1 Marvin 26.1 7 2026-09-22 +C18131 InChIKey HKIMBCGCVPYUTJ-NTUHNPAUSA-M Marvin 26.1 7 2026-09-22 +C18132 SMILE CC(C)=CCC\C(CO)=C\Cc1cc(O)ccc1O C16H22O3 0 Marvin 26.1 7 2026-09-22 +C18132 InChI InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6- C16H22O3 0 Marvin 26.1 7 2026-09-22 +C18132 InChIKey JIPPNUPHXUEYHJ-MLPAPPSSSA-N Marvin 26.1 7 2026-09-22 +C18133 SMILE CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O C16H16O4 0 Marvin 26.1 7 2026-09-22 +C18133 InChI InChI=1S/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3 C16H16O4 0 Marvin 26.1 7 2026-09-22 +C18133 InChIKey VOMDIEGPEURZJO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18134 SMILE CC(C)=CCCC1=CC(OC1)C1=CC(=O)C=CC1=O C16H18O3 0 Marvin 26.1 7 2026-09-22 +C18134 InChI InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16H,3,5,10H2,1-2H3 C16H18O3 0 Marvin 26.1 7 2026-09-22 +C18134 InChIKey MQVIMAJNAQWVSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18135 SMILE CC(C)=CCCC1=CC(OC1)c1cc(O)ccc1O C16H20O3 0 Marvin 26.1 7 2026-09-22 +C18135 InChI InChI=1S/C16H20O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-9,16-18H,3,5,10H2,1-2H3 C16H20O3 0 Marvin 26.1 7 2026-09-22 +C18135 InChIKey RLSJCCIBFMIPMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18136 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C28H51N9O16P 3 Marvin 26.1 7 2026-09-22 +C18136 InChI InChI=1S/C28H48N9O16P/c1-33-14-10(39)4-47-28(52-22-9(30)2-8(29)21(20(22)44)51-27-13(31)18(42)16(40)11(3-38)50-27)23(14)53-54(45,46)48-5-12-17(41)19(43)26(49-12)37-7-36-15-24(32)34-6-35-25(15)37/h6-14,16-23,26-28,33,38-44H,2-5,29-31H2,1H3,(H,45,46)(H2,32,34,35)/p+3/t8-,9+,10+,11+,12+,13+,14-,16+,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 C28H51N9O16P 3 Marvin 26.1 7 2026-09-22 +C18136 InChIKey VNYFJZQRMVOPNW-SWPLHRKISA-Q Marvin 26.1 7 2026-09-22 +C18137 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br C12H4Br6O 0 Marvin 26.1 7 2026-09-22 +C18137 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)11(3-7(5)15)19-12-4-8(16)6(14)2-10(12)18/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-22 +C18137 InChIKey RZXIRSKYBISPGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18138 SMILE Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 C12H4Br6O 0 Marvin 26.1 7 2026-09-22 +C18138 InChI InChI=1S/C12H4Br6O/c13-5-1-9(17)12(10(18)2-5)19-11-4-7(15)6(14)3-8(11)16/h1-4H C12H4Br6O 0 Marvin 26.1 7 2026-09-22 +C18138 InChIKey VHNPZYZQKWIWOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18139 SMILE Brc1cc(Br)c(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)c1 C12H3Br7O 0 Marvin 26.1 7 2026-09-22 +C18139 InChI InChI=1S/C12H3Br7O/c13-4-1-5(14)9(17)8(2-4)20-12-7(16)3-6(15)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-22 +C18139 InChIKey YATZWTXATDYQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18140 SMILE Brc1cc(Br)c(Oc2c(Br)cc(Br)c(Br)c2Br)cc1Br C12H3Br7O 0 Marvin 26.1 7 2026-09-22 +C18140 InChI InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H C12H3Br7O 0 Marvin 26.1 7 2026-09-22 +C18140 InChIKey ILPSCQCLBHQUEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18141 SMILE Clc1cc(Cl)c(Cl)c(Cl)c1Cl C6HCl5 0 Marvin 26.1 7 2026-09-22 +C18141 InChI InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H C6HCl5 0 Marvin 26.1 7 2026-09-22 +C18141 InChIKey CEOCDNVZRAIOQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18142 SMILE [O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C8F17O3S -1 Marvin 26.1 7 2026-09-22 +C18142 InChI InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)/p-1 C8F17O3S -1 Marvin 26.1 7 2026-09-22 +C18142 InChIKey YFSUTJLHUFNCNZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18143 SMILE FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O C8F18O2S 0 Marvin 26.1 7 2026-09-22 +C18143 InChI InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28 C8F18O2S 0 Marvin 26.1 7 2026-09-22 +C18143 InChIKey BHFJBHMTEDLICO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18145 SMILE ClC1[C@H](Cl)[C@@H]2[C@H]([C@@H]1Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H5Cl9 0 Marvin 26.1 7 2026-09-22 +C18145 InChI InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8+,9- C10H5Cl9 0 Marvin 26.1 7 2026-09-22 +C18145 InChIKey OCHOKXCPKDPNQU-FLVMBEMLSA-N Marvin 26.1 7 2026-09-22 +C18146 SMILE ClC1C2C(C3OC13Cl)[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl C10H4Cl8O 0 Marvin 26.1 7 2026-09-22 +C18146 InChI InChI=1S/C10H4Cl8O/c11-3-1-2(6-9(3,16)19-6)8(15)5(13)4(12)7(1,14)10(8,17)18/h1-3,6H/t1?,2?,3?,6?,7-,8+,9?/m1/s1 C10H4Cl8O 0 Marvin 26.1 7 2026-09-22 +C18146 InChIKey VWGNQYSIWFHEQU-IBAUKUMTSA-N Marvin 26.1 7 2026-09-22 +C18147 SMILE CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C18147 InChI InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1 C25H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C18147 InChIKey NYPJDWWKZLNGGM-RPWUZVMVSA-N Marvin 26.1 7 2026-09-22 +C18148 SMILE ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C8Cl8 0 Marvin 26.1 7 2026-09-22 +C18148 InChI InChI=1S/C8Cl8/c9-2-1(4(11)8(15)16)3(10)6(13)7(14)5(2)12 C8Cl8 0 Marvin 26.1 7 2026-09-22 +C18148 InChIKey RUYUCCQRWINUHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18149 SMILE O.[Sn].[Sn].[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC C24H56OSn2 0 Marvin 26.1 7 2026-09-22 +C18149 InChI InChI=1S/6C4H9.H2O.2Sn.4H/c6*1-3-4-2;;;;;;;/h6*1,3-4H2,2H3;1H2;;;;;; C24H60OSn2 0 Marvin 26.1 7 2026-09-22 +C18149 InChIKey OTIPYRBRMOHHNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18150 SMILE CCCCc1ccccc1 C10H14 0 Marvin 26.1 7 2026-09-22 +C18150 InChI InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3 C10H14 0 Marvin 26.1 7 2026-09-22 +C18150 InChIKey OCKPCBLVNKHBMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18151 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18151 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51-;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18151 InChIKey AJKVQKOUBHTGRS-GMSBOCMGSA-N Marvin 26.1 7 2026-09-22 +C18152 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C=C C35H37MgN4O5 1 Marvin 26.1 7 2026-09-22 +C18152 InChI InChI=1S/C35H38N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,16-17,20-21,31,36,38H,1,9-11H2,2-7H3,(H,40,41);/q;+2/p-1/b23-13-,24-12-,25-14-,32-30-;/t16?,17-,20?,21-,31+;/m0./s1 C35H37MgN4O5 1 Marvin 26.1 7 2026-09-22 +C18152 InChIKey GEOCEDRSVWTNBV-PJKKRCHGSA-M Marvin 26.1 7 2026-09-22 +C18153 SMILE [Mg++].CCC1C(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H39MgN4O6 1 Marvin 26.1 7 2026-09-22 +C18153 InChI InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,18-20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t14?,15-,18?,19?,20-,31+;/m0./s1 C35H39MgN4O6 1 Marvin 26.1 7 2026-09-22 +C18153 InChIKey DVHLQNMVMPDASK-WSHPYBSXSA-M Marvin 26.1 7 2026-09-22 +C18154 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4[nH]c([C@@H](CCC([O-])=O)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)nc45)c(C)c3C(C)O C35H37MgN4O6 1 Marvin 26.1 7 2026-09-22 +C18154 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-13,15,18,20,31,37-38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/p-1/b21-13-,22-11-,24-12-,32-30-;/t15-,18?,20-,31+;/m0./s1 C35H37MgN4O6 1 Marvin 26.1 7 2026-09-22 +C18154 InChIKey FZBWIFRCAXEWJY-CTYGWEBYSA-M Marvin 26.1 7 2026-09-22 +C18155 SMILE [Mg++].CCC1C(C)C2=CC3=[NH+]C(C=C4N\C([C@@H](CCC([O-])=O)[C@@H]4C)=C4\[C@@H](C(=O)OC)C(=O)C5=C(C)C(=CC1=N2)[NH+]=C45)=C(C)C3=C(C)[O-] C35H38MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18155 InChI InChI=1S/C35H38N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31,38,40H,8-10H2,1-7H3,(H,41,42);/q;+2/b21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,19?,20-,31+;/m0./s1 C35H38MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18155 InChIKey PUFPOWXADDDGMV-AZCXJVERSA-N Marvin 26.1 7 2026-09-22 +C18156 SMILE [Mg++].COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=CC5=[NH+]C(C=C6N\C([C@@H](CCC([O-])=O)[C@@H]6C)=C1/C2=[NH+]3)=C(C)C5=C(C)[O-])C(C)\C4=C\C C35H36MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18156 InChI InChI=1S/C35H36N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h8,11-15,20,31,38,40H,9-10H2,1-7H3,(H,41,42);/q;+2/b19-8-,21-13?,22-11?,24-12?,28-18?,32-30-;/t14?,15-,20-,31+;/m0./s1 C35H36MgN4O6 2 Marvin 26.1 7 2026-09-22 +C18156 InChIKey MRLZFWXGWHZIHU-KOMPIMGDSA-N Marvin 26.1 7 2026-09-22 +C18157 SMILE [Mg++].CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C33H33MgN4O3 1 Marvin 26.1 7 2026-09-22 +C18157 InChI InChI=1S/C33H34N4O3.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23;/h7,12-14,17,21,34-35H,1,8-11H2,2-6H3,(H,39,40);/q;+2/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1 C33H33MgN4O3 1 Marvin 26.1 7 2026-09-22 +C18157 InChIKey CHSVKTGIYWLHPM-GOROXGSNSA-M Marvin 26.1 7 2026-09-22 +C18158 SMILE O=C1[C@@H]2C[C@@H](C[NH+]3CCCC[C@H]23)[C@@H]2CCCCN12 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C18158 InChI InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/p+1/t11-,12+,13-,14+/m0/s1 C15H25N2O 1 Marvin 26.1 7 2026-09-22 +C18158 InChIKey YQMWQSMYVPLYDI-RFQIPJPRSA-O Marvin 26.1 7 2026-09-22 +C18160 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C30H25MgN4O4R2 -1 Marvin 26.1 7 2026-09-22 +C18161 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC([O-])=O)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C31H27MgN4O4R2 -1 Marvin 26.1 7 2026-09-22 +C18162 SMILE CC(O)c1c(C)c2cc3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C45H50MgN4O4R2 0 Marvin 26.1 7 2026-09-22 +C18163 SMILE CC(O)c1c(C)c2c(C)c3nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3C)c3CC(=O)c4c([*])c5cc6nc(cc1n2[Mg]n5c34)c(C)c6[*] C46H52MgN4O4R2 0 Marvin 26.1 7 2026-09-22 +C18164 SMILE CC1(C)[C@H]2C[C@]3(O)CC(=O)[C@H]([C@@H]2[C@H]3O)C2=COc3cc(O)ccc3[C@@H]12 C20H22O5 0 Marvin 26.1 7 2026-09-22 +C18164 InChI InChI=1S/C20H22O5/c1-19(2)12-6-20(24)7-13(22)15(16(12)18(20)23)11-8-25-14-5-9(21)3-4-10(14)17(11)19/h3-5,8,12,15-18,21,23-24H,6-7H2,1-2H3/t12-,15+,16+,17+,18+,20-/m0/s1 C20H22O5 0 Marvin 26.1 7 2026-09-22 +C18164 InChIKey AZKZPXFWTQSDET-ILKNQKGPSA-N Marvin 26.1 7 2026-09-22 +C18165 SMILE Oc1cccc(C[C@@H]2COC(=O)[C@H]2Cc2cccc(O)c2)c1 C18H18O4 0 Marvin 26.1 7 2026-09-22 +C18165 InChI InChI=1S/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/m1/s1 C18H18O4 0 Marvin 26.1 7 2026-09-22 +C18165 InChIKey HVDGDHBAMCBBLR-PBHICJAKSA-N Marvin 26.1 7 2026-09-22 +C18166 SMILE OC[C@H](Cc1cccc(O)c1)[C@H](CO)Cc1cccc(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C18166 InChI InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C18166 InChIKey DWONJCNDULPHLV-HOTGVXAUSA-N Marvin 26.1 7 2026-09-22 +C18167 SMILE COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O C20H26O6 0 Marvin 26.1 7 2026-09-22 +C18167 InChI InChI=1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-22 +C18167 InChIKey PUETUDUXMCLALY-HOTGVXAUSA-N Marvin 26.1 7 2026-09-22 +C18168 SMILE [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7R2 0 Marvin 26.1 7 2026-09-22 +C18169 SMILE C[N+](C)(C)C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7R2 0 Marvin 26.1 7 2026-09-22 +C18170 SMILE CC(O)=NCCC=O C5H9NO2 0 Marvin 26.1 7 2026-09-22 +C18170 InChI InChI=1S/C5H9NO2/c1-5(8)6-3-2-4-7/h4H,2-3H2,1H3,(H,6,8) C5H9NO2 0 Marvin 26.1 7 2026-09-22 +C18170 InChIKey ARJPPNFIEQKVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18171 SMILE CC[C@@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C18171 InChI InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +C18171 InChIKey AOPOCGPBAIARAV-OTBJXLELSA-M Marvin 26.1 7 2026-09-22 +C18172 SMILE [NH3+]CCCC[NH2+]CCC([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +C18172 InChI InChI=1S/C8H19N3O2/c9-4-1-2-5-11-6-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2 C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +C18172 InChIKey ICLFWLHIBPQMFT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18173 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C18173 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(22)16-13-17-20(23)24/h3-4,7-12,14-15,18-19,21-22H,2,5-6,13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +C18173 InChIKey KPRHYAOSTOHNQA-NNQKPOSRSA-M Marvin 26.1 7 2026-09-22 +C18174 SMILE [NH3+]CCC[NH2+]CCC([NH3+])C([O-])=O C7H19N3O2 2 Marvin 26.1 7 2026-09-22 +C18174 InChI InChI=1S/C7H17N3O2/c8-3-1-4-10-5-2-6(9)7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+2 C7H19N3O2 2 Marvin 26.1 7 2026-09-22 +C18174 InChIKey KFJYMJZJSUORBX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18175 SMILE CC[C@@H](O)\C=C\C=C/C\C=C\C=C\C=C\C1OC1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 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2026-09-22 +C18268 InChIKey NKFFJDXMGAZKEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18269 SMILE [O-]S(=O)(=O)Oc1ccc2ccc3cccc4ccc1c2c34 C16H9O4S -1 Marvin 26.1 7 2026-09-22 +C18269 InChI InChI=1S/C16H10O4S/c17-21(18,19)20-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H,(H,17,18,19)/p-1 C16H9O4S -1 Marvin 26.1 7 2026-09-22 +C18269 InChIKey PPWRGGIIPLXGJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18270 SMILE O[C@H]1[C@@H](O)c2cc3ccccc3c3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-22 +C18270 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(20(19)22)18(14)17(11)15/h1-10,19-22H/t19-,20+/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-22 +C18270 InChIKey OYOQHRXJXXTZII-UXHICEINSA-N Marvin 26.1 7 2026-09-22 +C18271 SMILE Oc1cc2ccc3cccc4ccc(c1\C=C/C(=O)C([O-])=O)c2c34 C20H11O4 -1 Marvin 26.1 7 2026-09-22 +C18271 InChI InChI=1S/C20H12O4/c21-16(20(23)24)9-8-14-15-7-6-12-3-1-2-11-4-5-13(10-17(14)22)19(15)18(11)12/h1-10,22H,(H,23,24)/p-1/b9-8- C20H11O4 -1 Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +C18284 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20+/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-22 +C18284 InChIKey SGHZUKBSLLOHPU-UXHICEINSA-N Marvin 26.1 7 2026-09-22 +C18285 SMILE O[C@H]1[C@H](O)c2c3ccccc3cc3ccc4cccc1c4c23 C20H14O2 0 Marvin 26.1 7 2026-09-22 +C18285 InChI InChI=1S/C20H14O2/c21-19-15-7-3-5-11-8-9-13-10-12-4-1-2-6-14(12)18(20(19)22)17(13)16(11)15/h1-10,19-22H/t19-,20-/m1/s1 C20H14O2 0 Marvin 26.1 7 2026-09-22 +C18285 InChIKey SGHZUKBSLLOHPU-WOJBJXKFSA-N Marvin 26.1 7 2026-09-22 +C18286 SMILE O1C2C1c1c3ccccc3cc3ccc4cccc2c4c13 C20H12O 0 Marvin 26.1 7 2026-09-22 +C18286 InChI InChI=1S/C20H12O/c1-2-6-14-12(4-1)10-13-9-8-11-5-3-7-15-16(11)17(13)18(14)20-19(15)21-20/h1-10,19-20H C20H12O 0 Marvin 26.1 7 2026-09-22 +C18286 InChIKey ISBWKKKMLFVMHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18293 SMILE NC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C19H18NO8RS 0 Marvin 26.1 7 2026-09-22 +C18294 SMILE NC(=O)CC(=O)c1c(O)c2c([O-])c3c(O)cccc3cc2cc1CC(=O)S[*] C19H13NO6RS -1 Marvin 26.1 7 2026-09-22 +C18295 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-22 +C18295 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-22 +C18295 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18296 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +C18296 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +C18296 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-22 +C18297 SMILE CN(C)[C@H]1[C@@H]2Cc3c(C)c4c(Cl)ccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-] C22H21ClN2O7 0 Marvin 26.1 7 2026-09-22 +C18297 InChI InChI=1S/C22H21ClN2O7/c1-7-8-6-9-16(25(2)3)18(28)15(21(24)31)20(30)22(9,32)19(29)13(8)17(27)14-11(26)5-4-10(23)12(7)14/h4-5,9,16,26-28,32H,6H2,1-3H3,(H2,24,31)/t9-,16-,22-/m0/s1 C22H21ClN2O7 0 Marvin 26.1 7 2026-09-22 +C18297 InChIKey NICZYMKKWKYGHT-BAQLRCJTSA-N Marvin 26.1 7 2026-09-22 +C18298 SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21ClN2O8 0 Marvin 26.1 7 2026-09-22 +C18298 InChI InChI=1S/C22H21ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,8,15,26,28,32-33H,6H2,1-3H3,(H2,24,31)/t8-,15-,21-,22-/m0/s1 C22H21ClN2O8 0 Marvin 26.1 7 2026-09-22 +C18298 InChIKey ZWVGXYMEBVFNGR-GUQUGOGCSA-N Marvin 26.1 7 2026-09-22 +C18299 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)ccc(Cl)c12 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-22 +C18299 InChI InChI=1S/C20H17ClN2O7/c1-5-6-4-7-14(22)16(26)13(19(23)29)18(28)20(7,30)17(27)11(6)15(25)12-9(24)3-2-8(21)10(5)12/h2-3,7,14,24-26,30H,4,22H2,1H3,(H2,23,29)/t7-,14-,20-/m0/s1 C20H17ClN2O7 0 Marvin 26.1 7 2026-09-22 +C18299 InChIKey KMAMVYDEYKZRFY-LLVYKECFSA-N Marvin 26.1 7 2026-09-22 +C18300 SMILE Cc1ccc(Cl)cc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-22 +C18300 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-22 +C18300 InChIKey FUNUTBJJKQIVSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18301 SMILE CC1=C(Cl)C=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +C18301 InChI InChI=1S/C7H8Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +C18301 InChIKey VDFGOHREQMFVSY-RQJHMYQMSA-N Marvin 26.1 7 2026-09-22 +C18302 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C18302 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +C18302 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18303 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +C18303 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +C18303 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-22 +C18304 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C18304 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C18304 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +C18305 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C18305 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C18305 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +C18306 SMILE CC(C([O-])=O)C(=O)\C=C/C([O-])=O C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C18306 InChI InChI=1S/C7H8O5/c1-4(7(11)12)5(8)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2- C7H6O5 -2 Marvin 26.1 7 2026-09-22 +C18306 InChIKey MMXCAAVDMQKUFL-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +C18307 SMILE CC(C([O-])=O)C(=O)CCC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C18307 InChI InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C18307 InChIKey DBHGTJWNUJZZOA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18308 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C18308 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C18308 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18309 SMILE CC1=C(Cl)\C(OC1=O)=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C18309 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2- C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +C18309 InChIKey OYEYSZZDZDSDCR-RQOWECAXSA-M Marvin 26.1 7 2026-09-22 +C18310 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C18310 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +C18310 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-22 +C18311 SMILE CC1=C(CC([O-])=O)OC(=O)C1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C18311 InChI InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C18311 InChIKey DAJDHKXIQYXYPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18312 SMILE CC(CC([O-])=O)C(=O)CC([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C18312 InChI InChI=1S/C7H10O5/c1-4(2-6(9)10)5(8)3-7(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H8O5 -2 Marvin 26.1 7 2026-09-22 +C18312 InChIKey HKHNBKNLBZMXIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18314 SMILE O[C@H]1C=CC(C([O-])=O)=C([C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C18314 InChI InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/p-2/t4-,6-/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-22 +C18314 InChIKey SBNAJYFFJXNDIG-NJGYIYPDSA-L Marvin 26.1 7 2026-09-22 +C18315 SMILE Cc1cc(O)c(O)cc1[N+]([O-])=O C7H7NO4 0 Marvin 26.1 7 2026-09-22 +C18315 InChI InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3 C7H7NO4 0 Marvin 26.1 7 2026-09-22 +C18315 InChIKey WLLRAKCRHPMKNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18316 SMILE CC1=CC(=O)C([O-])=CC1=O C7H5O3 -1 Marvin 26.1 7 2026-09-22 +C18316 InChI InChI=1S/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-22 +C18316 InChIKey BMBZVGUSOUAIMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18317 SMILE Cc1cc(O)c(O)cc1O C7H8O3 0 Marvin 26.1 7 2026-09-22 +C18317 InChI InChI=1S/C7H8O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,8-10H,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-22 +C18317 InChIKey QKGQHTCUNGPCIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18318 SMILE C\C(C=O)=C(/O)\C=C(\O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-22 +C18318 InChI InChI=1S/C7H8O5/c1-4(3-8)5(9)2-6(10)7(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1/b5-4+,6-2+ C7H7O5 -1 Marvin 26.1 7 2026-09-22 +C18318 InChIKey YKJSDORVRVLNNE-JYZMYEGWSA-M Marvin 26.1 7 2026-09-22 +C18319 SMILE CCC(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +C18319 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +C18319 InChIKey WLAMNBDJUVNPJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18320 SMILE Cc1ccc(N)cc1[N+]([O-])=O C7H8N2O2 0 Marvin 26.1 7 2026-09-22 +C18320 InChI InChI=1S/C7H8N2O2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,8H2,1H3 C7H8N2O2 0 Marvin 26.1 7 2026-09-22 +C18320 InChIKey GDIIPKWHAQGCJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C18321 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +C18321 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-22 +C18323 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18323 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18323 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-22 +C18324 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18324 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C18324 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-22 +C18325 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +C18325 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +C18325 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-22 +C18326 SMILE [NH3+]CCCC\N=C(/O)\C=C\c1ccc(O)cc1 C13H19N2O2 1 Marvin 26.1 7 2026-09-22 +C18326 InChI InChI=1S/C13H18N2O2/c14-9-1-2-10-15-13(17)8-5-11-3-6-12(16)7-4-11/h3-8,16H,1-2,9-10,14H2,(H,15,17)/p+1/b8-5+ C13H19N2O2 1 Marvin 26.1 7 2026-09-22 +C18326 InChIKey CJHDBEPXEKGBDW-VMPITWQZSA-O Marvin 26.1 7 2026-09-22 +C18327 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H16O8RS -1 Marvin 26.1 7 2026-09-22 +C18328 SMILE CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C16H19O8RS 0 Marvin 26.1 7 2026-09-22 +C18329 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C16H15O6RS 0 Marvin 26.1 7 2026-09-22 +C18330 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H20O10RS -1 Marvin 26.1 7 2026-09-22 +C18331 SMILE CC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C20H23O10RS 0 Marvin 26.1 7 2026-09-22 +C18332 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C20H19O8RS 0 Marvin 26.1 7 2026-09-22 +C18333 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H22O10RS -1 Marvin 26.1 7 2026-09-22 +C18334 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)C1C(=O)CC(O)CC1(O)CC(=O)CC(=O)CC(=O)S[*] C21H25O10RS 0 Marvin 26.1 7 2026-09-22 +C18335 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)S[*] C21H21O8RS 0 Marvin 26.1 7 2026-09-22 +C18336 SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)S[*] C20H19O9RS 0 Marvin 26.1 7 2026-09-22 +C18337 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC(=O)S[*])cc2cc(O)cc(O)c2c1O C20H17O8RS 0 Marvin 26.1 7 2026-09-22 +C18338 SMILE COc1cc(cc(C([O-])=O)c1O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-22 +C18338 InChI InChI=1S/C9H8O6/c1-15-6-3-4(8(11)12)2-5(7(6)10)9(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2 C9H6O6 -2 Marvin 26.1 7 2026-09-22 +C18338 InChIKey NLSSJYQPZIQJNC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18339 SMILE OC[C@H](O)[C@H]1OC(=O)C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1[O-] C12H17O11 -1 Marvin 26.1 7 2026-09-22 +C18339 InChI InChI=1S/C12H18O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12/h3-7,9,12-19H,1-2H2/p-1/t3-,4+,5+,6-,7+,9+,12+/m0/s1 C12H17O11 -1 Marvin 26.1 7 2026-09-22 +C18339 InChIKey MLSJBGYKDYSOAE-DCWMUDTNSA-M Marvin 26.1 7 2026-09-22 +C18340 SMILE [Mg++].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7MgO9P 0 Marvin 26.1 7 2026-09-22 +C18340 InChI InChI=1S/C6H9O9P.Mg/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+2/p-2/t2-,4+;/m0./s1 C6H7MgO9P 0 Marvin 26.1 7 2026-09-22 +C18340 InChIKey ACFGRWJEQJVZTM-LEJBHHMKSA-L Marvin 26.1 7 2026-09-22 +C18341 SMILE [Na].[Na].[Na].OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7Na3O9P -2 Marvin 26.1 7 2026-09-22 +C18341 InChI InChI=1S/C6H9O9P.3Na.3H/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;;;/h2,4,7-9H,1H2,(H2,11,12,13);;;;;;/p-2/t2-,4+;;;;;;/m0....../s1 C6H10Na3O9P -2 Marvin 26.1 7 2026-09-22 +C18341 InChIKey COYLQACMBFDVGI-BBMIDSLUSA-L Marvin 26.1 7 2026-09-22 +C18342 SMILE CCOC1=C([O-])[C@H](OC1=O)[C@@H](O)CO C8H11O6 -1 Marvin 26.1 7 2026-09-22 +C18342 InChI InChI=1S/C8H12O6/c1-2-13-7-5(11)6(4(10)3-9)14-8(7)12/h4,6,9-11H,2-3H2,1H3/p-1/t4-,6+/m0/s1 C8H11O6 -1 Marvin 26.1 7 2026-09-22 +C18342 InChIKey GXRFOOHMMLYYNW-UJURSFKZSA-M Marvin 26.1 7 2026-09-22 +C18343 SMILE CCCCc1ccc(O)cc1O C10H14O2 0 Marvin 26.1 7 2026-09-22 +C18343 InChI InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C18343 InChIKey CSHZYWUPJWVTMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18344 SMILE [Na+].[Na+].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-22 +C18344 InChI InChI=1S/C10H14N5O7P.2Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);;/q;2*+1/p-1/t4-,6-,7-,10-;;/m1../s1 C10H13N5Na2O7P 1 Marvin 26.1 7 2026-09-22 +C18344 InChIKey QGXLVXZRPRRCRP-IDIVVRGQSA-M Marvin 26.1 7 2026-09-22 +C18345 SMILE COC(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-22 +C18345 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3+,5-2+ C8H6O7 -2 Marvin 26.1 7 2026-09-22 +C18345 InChIKey GMSSRLGBUSZBFV-JWVZGZSZSA-L Marvin 26.1 7 2026-09-22 +C18346 SMILE [K].COc1ccc(C([O-])=O)c(O)c1 C8H7KO4 -1 Marvin 26.1 7 2026-09-22 +C18346 InChI InChI=1S/C8H8O4.K.H/c1-12-5-2-3-6(8(10)11)7(9)4-5;;/h2-4,9H,1H3,(H,10,11);;/p-1 C8H8KO4 -1 Marvin 26.1 7 2026-09-22 +C18346 InChIKey YIKFQLYFPHZLOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18347 SMILE COc1cc(cc(c1O)-c1cc(cc(OC)c1O)C([O-])=O)C([O-])=O C16H12O8 -2 Marvin 26.1 7 2026-09-22 +C18347 InChI InChI=1S/C16H14O8/c1-23-11-5-7(15(19)20)3-9(13(11)17)10-4-8(16(21)22)6-12(24-2)14(10)18/h3-6,17-18H,1-2H3,(H,19,20)(H,21,22)/p-2 C16H12O8 -2 Marvin 26.1 7 2026-09-22 +C18347 InChIKey QGCWGSXMGCSFDM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18348 SMILE COc1cc(cc(c1O)-c1cc(cc(O)c1O)C([O-])=O)C([O-])=O C15H10O8 -2 Marvin 26.1 7 2026-09-22 +C18348 InChI InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)/p-2 C15H10O8 -2 Marvin 26.1 7 2026-09-22 +C18348 InChIKey IOAGJFSRYOGIAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18349 SMILE COc1cc(cc(C(=O)\C=C(/C=C(/O)C([O-])=O)\C([O-])=O)c1O)C([O-])=O C15H9O10 -3 Marvin 26.1 7 2026-09-22 +C18349 InChI InChI=1S/C15H12O10/c1-25-11-5-6(13(19)20)2-8(12(11)18)9(16)3-7(14(21)22)4-10(17)15(23)24/h2-5,17-18H,1H3,(H,19,20)(H,21,22)(H,23,24)/p-3/b7-3+,10-4+ C15H9O10 -3 Marvin 26.1 7 2026-09-22 +C18349 InChIKey VZGTUGLDTXOTPI-DROBUMMNSA-K Marvin 26.1 7 2026-09-22 +C18350 SMILE COC([O-])=NS(=O)(=O)c1ccc(N)cc1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-22 +C18350 InChI InChI=1S/C8H10N2O4S/c1-14-8(11)10-15(12,13)7-4-2-6(9)3-5-7/h2-5H,9H2,1H3,(H,10,11)/p-1 C8H9N2O4S -1 Marvin 26.1 7 2026-09-22 +C18350 InChIKey VGPYEHKOIGNJKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18351 SMILE Nc1ccc(O)c(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +C18351 InChI InChI=1S/C6H7NO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +C18351 InChIKey KDHUXRBROABJBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18352 SMILE CC1(C)C2CCC1(C=O)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C18352 InChI InChI=1S/C10H14O2/c1-9(2)7-3-4-10(9,6-11)8(12)5-7/h6-7H,3-5H2,1-2H3 C10H14O2 0 Marvin 26.1 7 2026-09-22 +C18352 InChIKey DLKVHFJZTKTFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18353 SMILE CC(=O)C1=C(CC(=O)CC([*])=O)Cc2cccc(O)c2C1=O C16H13O5R 0 Marvin 26.1 7 2026-09-22 +C18354 SMILE CC(=O)C1=C(C[C@H](O)CC([O-])=O)Cc2cccc(O)c2C1=O C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18354 InChI InChI=1S/C16H16O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,11,18-19H,5-7H2,1H3,(H,20,21)/p-1/t11-/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18354 InChIKey XORAIIJQEIRUFP-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +C18355 SMILE CC(=O)C1=C(C[C@@H](O)CC(=O)S[*])Cc2cccc(O)c2C1=O C16H15O5RS 0 Marvin 26.1 7 2026-09-22 +C18356 SMILE CC1(O)O[C@H](CC([O-])=O)CC2=C1C(=O)c1c(O)cccc1C2 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18356 InChI InChI=1S/C16H16O6/c1-16(21)14-9(6-10(22-16)7-12(18)19)5-8-3-2-4-11(17)13(8)15(14)20/h2-4,10,17,21H,5-7H2,1H3,(H,18,19)/p-1/t10-,16?/m0/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18356 InChIKey YIEUIGLDTPWIHC-VQVVDHBBSA-M Marvin 26.1 7 2026-09-22 +C18357 SMILE CC1(O)O[C@@H](CC(=O)S[*])CC2=C1C(=O)c1c(O)cccc1C2 C16H15O5RS 0 Marvin 26.1 7 2026-09-22 +C18358 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +C18358 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +C18358 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-22 +C18359 SMILE C[C@@H]1O[C@@H](CC([O-])=O)CC2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H21O10 -1 Marvin 26.1 7 2026-09-22 +C18359 InChI InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/p-1/t6-,7+,8+,10+,11?,22+/m0/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +C18359 InChIKey YJRUVYZQSJVSCI-WOYSWWKISA-M Marvin 26.1 7 2026-09-22 +C18360 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18360 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +C18360 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-22 +C18361 SMILE CS([O-])(=O)=O.COc1cc(ccc1OCCC[NH+]1CCN(CC1)c1ccccc1F)[NH+]=C(C)[O-] C23H32FN3O6S 0 Marvin 26.1 7 2026-09-22 +C18361 InChI InChI=1S/C22H28FN3O3.CH4O3S/c1-17(27)24-18-8-9-21(22(16-18)28-2)29-15-5-10-25-11-13-26(14-12-25)20-7-4-3-6-19(20)23;1-5(2,3)4/h3-4,6-9,16H,5,10-15H2,1-2H3,(H,24,27);1H3,(H,2,3,4) C23H32FN3O6S 0 Marvin 26.1 7 2026-09-22 +C18361 InChIKey SEUMNMFHYBUUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18362 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-22 +C18362 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-22 +C18362 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18363 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-22 +C18363 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-22 +C18363 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18364 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18364 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18364 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18365 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N=C([O-])CCCSCC(N=C([O-])C(CC([O-])=N)N=C([O-])C(CCC([O-])=N)N=C1[O-])C(=O)N1CCCC1C([O-])=NC(CC(C)C)C([O-])=NCC([O-])=N C45H59N11O12S -10 Marvin 26.1 7 2026-09-22 +C18365 InChI InChI=1S/C45H69N11O12S/c1-6-25(4)38-44(66)51-28(15-16-34(46)57)40(62)52-31(21-35(47)58)41(63)54-32(23-69-18-8-10-37(60)50-30(42(64)55-38)20-26-11-13-27(68-5)14-12-26)45(67)56-17-7-9-33(56)43(65)53-29(19-24(2)3)39(61)49-22-36(48)59/h11-14,24-25,28-33,38H,6-10,15-23H2,1-5H3,(H2,46,57)(H2,47,58)(H2,48,59)(H,49,61)(H,50,60)(H,51,66)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/p-10 C45H59N11O12S -10 Marvin 26.1 7 2026-09-22 +C18365 InChIKey NSTRIRCPWQHTIA-UHFFFAOYSA-D Marvin 26.1 7 2026-09-22 +C18366 SMILE [Na+].O=[I-](=O)=O INaO3 0 Marvin 26.1 7 2026-09-22 +C18366 InChI InChI=1S/HIO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 INaO3 0 Marvin 26.1 7 2026-09-22 +C18366 InChIKey WTCBONOLBHEDIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18367 SMILE [Cl-].CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1 C23H25ClN2 0 Marvin 26.1 7 2026-09-22 +C18367 InChI InChI=1S/C23H25N2.ClH/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;/h5-17H,1-4H3;1H/q+1;/p-1 C23H25ClN2 0 Marvin 26.1 7 2026-09-22 +C18367 InChIKey FDZZZRQASAIRJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18368 SMILE [O-][Cl++][O-] ClO2 0 Marvin 26.1 7 2026-09-22 +C18368 InChI InChI=1S/ClHO2/c2-1-3/h1H HClO2 0 Marvin 26.1 7 2026-09-22 +C18368 InChIKey YIRGBFIKWFVYMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18369 SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +C18369 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C18369 InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18370 SMILE [Cl-].[O-]C(=O)C[NH2+]CCNCC[NH2+][*] C6H15ClN3O2R 0 Marvin 26.1 7 2026-09-22 +C18371 SMILE [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C C21H46ClN 0 Marvin 26.1 7 2026-09-22 +C18371 InChI InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 C21H46ClN 0 Marvin 26.1 7 2026-09-22 +C18371 InChIKey VBIIFPGSPJYLRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18372 SMILE CC([O-])=O.CC([O-])=O.Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-22 +C18372 InChI InChI=1S/C22H30Cl2N10.2C2H4O2/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;2*1-2(3)4/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);2*1H3,(H,3,4)/p+2 C26H40Cl2N10O4 2 Marvin 26.1 7 2026-09-22 +C18372 InChIKey WDRFFJWBUDTUCA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18373 SMILE CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C C19H25NO4 0 Marvin 26.1 7 2026-09-22 +C18373 InChI InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3 C19H25NO4 0 Marvin 26.1 7 2026-09-22 +C18373 InChIKey CXBMCYHAMVGWJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18374 SMILE CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H29ClO3 0 Marvin 26.1 7 2026-09-22 +C18374 InChI InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1 C21H29ClO3 0 Marvin 26.1 7 2026-09-22 +C18374 InChIKey XYGMEFJSKQEBTO-KUJXMBTLSA-N Marvin 26.1 7 2026-09-22 +C18375 SMILE CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)OC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O C22H27ClO5 0 Marvin 26.1 7 2026-09-22 +C18375 InChI InChI=1S/C22H27ClO5/c1-12(24)22(28-13(2)25)8-6-16-14-9-18(23)17-10-19(26)27-11-20(17,3)15(14)5-7-21(16,22)4/h9-10,14-16H,5-8,11H2,1-4H3/t14-,15+,16+,20-,21+,22+/m1/s1 C22H27ClO5 0 Marvin 26.1 7 2026-09-22 +C18375 InChIKey KKTIOMQDFOYCEN-OFUYBIASSA-N Marvin 26.1 7 2026-09-22 +C18376 SMILE [Cl-].C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SSCC1CCCO1 C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-22 +C18376 InChI InChI=1S/C17H26N4O3S2.ClH/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18;/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20);1H/b16-12-; C17H27ClN4O3S2 0 Marvin 26.1 7 2026-09-22 +C18376 InChIKey OPGOLNDOMSBSCW-PXJKFVASSA-N Marvin 26.1 7 2026-09-22 +C18377 SMILE C\C(N(CC1=CN=C(C)NC1=[NH2+])C=O)=C(/CCO)SS\C(CCO)=C(\C)N(CC1=CN=C(C)NC1=[NH2+])C=O C24H36N8O4S2 2 Marvin 26.1 7 2026-09-22 +C18377 InChI InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/p+2/b21-15-,22-16- C24H36N8O4S2 2 Marvin 26.1 7 2026-09-22 +C18377 InChIKey GFEGEDUIIYDMOX-BMJUYKDLSA-P Marvin 26.1 7 2026-09-22 +C18378 SMILE [Na+].CC1(CC(=O)c2ccccc2C1=O)S([O-])(=O)=O C11H9NaO5S 0 Marvin 26.1 7 2026-09-22 +C18378 InChI InChI=1S/C11H10O5S.Na/c1-11(17(14,15)16)6-9(12)7-4-2-3-5-8(7)10(11)13;/h2-5H,6H2,1H3,(H,14,15,16);/q;+1/p-1 C11H9NaO5S 0 Marvin 26.1 7 2026-09-22 +C18378 InChIKey XDPFHGWVCTXHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18379 SMILE [Ca++].CCC([O-])=O.CCC([O-])=O C6H10CaO4 0 Marvin 26.1 7 2026-09-22 +C18379 InChI InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10CaO4 0 Marvin 26.1 7 2026-09-22 +C18379 InChIKey BCZXFFBUYPCTSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18380 SMILE [Ca++].CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O C10H14CaO6 0 Marvin 26.1 7 2026-09-22 +C18380 InChI InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2 C10H14CaO6 0 Marvin 26.1 7 2026-09-22 +C18380 InChIKey APKDPOQXVKRLEP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18381 SMILE [Ca++].[I-].[I-] CaI2 0 Marvin 26.1 7 2026-09-22 +C18381 InChI InChI=1S/Ca.2HI/h;2*1H/q+2;;/p-2 CaI2 0 Marvin 26.1 7 2026-09-22 +C18381 InChIKey UNMYWSMUMWPJLR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18382 SMILE [I-].[I-].NCC[NH3+] C2H9I2N2 -1 Marvin 26.1 7 2026-09-22 +C18382 InChI InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H/p-1 C2H9I2N2 -1 Marvin 26.1 7 2026-09-22 +C18382 InChIKey IWNWLPUNKAYUAW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18384 SMILE [Mg++].CCC([O-])=O.CCC([O-])=O C6H10MgO4 0 Marvin 26.1 7 2026-09-22 +C18384 InChI InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10MgO4 0 Marvin 26.1 7 2026-09-22 +C18384 InChIKey CQQJGTPWCKCEOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18385 SMILE [Na+].[Na+].[O-][Se]([O-])=O Na2O3Se 0 Marvin 26.1 7 2026-09-22 +C18385 InChI InChI=1S/2Na.H2O3Se/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2 Na2O3Se 0 Marvin 26.1 7 2026-09-22 +C18385 InChIKey BVTBRVFYZUCAKH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18386 SMILE [Na+].COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-22 +C18386 InChI InChI=1S/C12H14N4O4S.Na/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9;/h3-7H,13H2,1-2H3,(H,14,15,16);/q;+1 C12H14N4NaO4S 1 Marvin 26.1 7 2026-09-22 +C18386 InChIKey UVLCQDSWOWSTBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18387 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1S(N)(=O)=O C12H13N3O4S2 0 Marvin 26.1 7 2026-09-22 +C18387 InChI InChI=1S/C12H13N3O4S2/c13-8-1-4-10(5-2-8)20(16,17)11-6-3-9(14)7-12(11)21(15,18)19/h1-7H,13-14H2,(H2,15,18,19) C12H13N3O4S2 0 Marvin 26.1 7 2026-09-22 +C18387 InChIKey JDZPLYBLBIKFHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18388 SMILE NC(=[NH2+])c1ccc(NN=Nc2ccc(cc2)C(N)=[NH2+])cc1 C14H17N7 2 Marvin 26.1 7 2026-09-22 +C18388 InChI InChI=1S/C14H15N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8H,(H3,15,16)(H3,17,18)(H,19,20)/p+2 C14H17N7 2 Marvin 26.1 7 2026-09-22 +C18388 InChIKey XNYZHCFCZNMTFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18389 SMILE Cc1cc(C)nc(O)n1.[O-][N+](=O)c1ccc(NC(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1 C19H18N6O6 0 Marvin 26.1 7 2026-09-22 +C18389 InChI InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) C19H18N6O6 0 Marvin 26.1 7 2026-09-22 +C18389 InChIKey UKHWDRMMMYWSFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18390 SMILE CC(C)C[C@@H]1N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](Cc2ccc(cc2)N2CCOCC2)OC1=O C60H90N6O14 0 Marvin 26.1 7 2026-09-22 +C18390 InChI InChI=1S/C60H90N6O14/c1-37(2)31-47-57(71)77-41(9)53(67)61(11)50(34-40(7)8)60(74)80-52(36-44-17-21-46(22-18-44)66-25-29-76-30-26-66)56(70)64(14)48(32-38(3)4)58(72)78-42(10)54(68)62(12)49(33-39(5)6)59(73)79-51(55(69)63(47)13)35-43-15-19-45(20-16-43)65-23-27-75-28-24-65/h15-22,37-42,47-52H,23-36H2,1-14H3/t41-,42-,47+,48+,49+,50+,51-,52-/m1/s1 C60H90N6O14 0 Marvin 26.1 7 2026-09-22 +C18390 InChIKey ZMQMTKVVAMWKNY-YSXLEBCMSA-N Marvin 26.1 7 2026-09-22 +C18391 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0 Marvin 26.1 7 2026-09-22 +C18397 InChIKey SCKHCCSZFPSHGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18398 SMILE CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18398 InChI InChI=1S/C10H13Cl2O3PS/c1-3-13-16(17,14-4-2)15-10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3 C10H13Cl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18398 InChIKey WGOWCPGHOCIHBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18399 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-22 +C18399 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-22 +C18399 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18400 SMILE CCOP(=S)(OCC)SCCSCC C8H19O2PS3 0 Marvin 26.1 7 2026-09-22 +C18400 InChI InChI=1S/C8H19O2PS3/c1-4-9-11(12,10-5-2)14-8-7-13-6-3/h4-8H2,1-3H3 C8H19O2PS3 0 Marvin 26.1 7 2026-09-22 +C18400 InChIKey DOFZAZXDOSGAJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18401 SMILE CCOP([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-22 +C18401 InChI InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-22 +C18401 InChIKey VUERQRKTYBIULR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18402 SMILE CCOP(=O)(SC(C)CC)N1CCSC1=O C9H18NO3PS2 0 Marvin 26.1 7 2026-09-22 +C18402 InChI InChI=1S/C9H18NO3PS2/c1-4-8(3)16-14(12,13-5-2)10-6-7-15-9(10)11/h8H,4-7H2,1-3H3 C9H18NO3PS2 0 Marvin 26.1 7 2026-09-22 +C18402 InChIKey DUFVKSUJRWYZQP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18403 SMILE CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-22 +C18403 InChI InChI=1S/C11H20N3O3PS/c1-6-14(7-2)11-12-9(3)8-10(13-11)17-18(19,15-4)16-5/h8H,6-7H2,1-5H3 C11H20N3O3PS 0 Marvin 26.1 7 2026-09-22 +C18403 InChIKey QHOQHJPRIBSPCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18404 SMILE CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-22 +C18404 InChI InChI=1S/C11H15BrClO3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15BrClO3PS 0 Marvin 26.1 7 2026-09-22 +C18404 InChIKey QYMMJNLHFKGANY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18405 SMILE CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-22 +C18405 InChI InChI=1S/C11H15Cl2O2PS2/c1-3-7-18-16(17,14-4-2)15-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3 C11H15Cl2O2PS2 0 Marvin 26.1 7 2026-09-22 +C18405 InChIKey FITIWKDOCAUBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18406 SMILE CCCSP(=O)(OCC)Oc1cnn(c1)-c1ccc(Cl)cc1 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-22 +C18406 InChI InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3 C14H18ClN2O3PS 0 Marvin 26.1 7 2026-09-22 +C18406 InChIKey QHGVXILFMXYDRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18407 SMILE COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18407 InChI InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 C9H11Cl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18407 InChIKey OBZIQQJJIKNWNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18408 SMILE CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-22 +C18408 InChI InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1 C26H21F6NO5 0 Marvin 26.1 7 2026-09-22 +C18408 InChIKey YLFSVIMMRPNPFK-WEQBUNFVSA-N Marvin 26.1 7 2026-09-22 +C18409 SMILE CCOc1ccc(cc1)C1(CC1(Cl)Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C18409 InChI InChI=1S/C26H21Cl2NO4/c1-2-31-20-13-11-19(12-14-20)25(17-26(25,27)28)24(30)33-23(16-29)18-7-6-10-22(15-18)32-21-8-4-3-5-9-21/h3-15,23H,2,17H2,1H3 C26H21Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C18409 InChIKey CGTWCAVZZBLHQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18410 SMILE CCOc1ccc(cc1)C(C)(C)COCc1cccc(Oc2ccccc2)c1 C25H28O3 0 Marvin 26.1 7 2026-09-22 +C18410 InChI InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3 C25H28O3 0 Marvin 26.1 7 2026-09-22 +C18410 InChIKey YREQHYQNNWYQCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18411 SMILE CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C C22H23NO3 0 Marvin 26.1 7 2026-09-22 +C18411 InChI InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3 C22H23NO3 0 Marvin 26.1 7 2026-09-22 +C18411 InChIKey XQUXKZZNEFRCAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18412 SMILE CCOc1ccc(cc1)[Si](C)(C)CCCc1ccc(F)c(Oc2ccccc2)c1 C25H29FO2Si 0 Marvin 26.1 7 2026-09-22 +C18412 InChI InChI=1S/C25H29FO2Si/c1-4-27-21-13-15-23(16-14-21)29(2,3)18-8-9-20-12-17-24(26)25(19-20)28-22-10-6-5-7-11-22/h5-7,10-17,19H,4,8-9,18H2,1-3H3 C25H29FO2Si 0 Marvin 26.1 7 2026-09-22 +C18412 InChIKey HPYNBECUCCGGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18413 SMILE CC1(C)C(C(Br)C(Br)(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-22 +C18413 InChI InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3 C22H19Br4NO3 0 Marvin 26.1 7 2026-09-22 +C18413 InChIKey YWSCPYYRJXKUDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18414 SMILE CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O\N=C(\C)SC C17H25N3O4S2 0 Marvin 26.1 7 2026-09-22 +C18414 InChI InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- C17H25N3O4S2 0 Marvin 26.1 7 2026-09-22 +C18414 InChIKey GMAUQNJOSOMMHI-JXAWBTAJSA-N Marvin 26.1 7 2026-09-22 +C18415 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C)c1nc2ccc(F)cc2s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-22 +C18415 InChI InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/p-2/t11-,15+/m1/s1 C18H22FN3O3S -2 Marvin 26.1 7 2026-09-22 +C18415 InChIKey USRKFGIXLGKMKU-ABAIWWIYSA-L Marvin 26.1 7 2026-09-22 +C18416 SMILE CCCCN(CCCC)SN(C)C(=O)Oc1cccc2CC(C)(C)Oc12 C20H32N2O3S 0 Marvin 26.1 7 2026-09-22 +C18416 InChI InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 C20H32N2O3S 0 Marvin 26.1 7 2026-09-22 +C18416 InChIKey JLQUFIHWVLZVTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18417 SMILE CCOC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2ccccc2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-22 +C18417 InChI InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) C16H16N2O4 0 Marvin 26.1 7 2026-09-22 +C18417 InChIKey WZJZMXBKUWKXTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18418 SMILE CN=C([O-])Oc1ccccc1C(C)C C11H14NO2 -1 Marvin 26.1 7 2026-09-22 +C18418 InChI InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-22 +C18418 InChIKey QBSJMKIUCUGGNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18419 SMILE CS\C(=N/OC([O-])=NC)C(=O)N(C)C C7H12N3O3S -1 Marvin 26.1 7 2026-09-22 +C18419 InChI InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/p-1/b9-5- C7H12N3O3S -1 Marvin 26.1 7 2026-09-22 +C18419 InChIKey KZAUOCCYDRDERY-UITAMQMPSA-M Marvin 26.1 7 2026-09-22 +C18420 SMILE COC([O-])=[NH+]c1cccc(OC([O-])=[NH+]c2cccc(C)c2)c1 C16H16N2O4 0 Marvin 26.1 7 2026-09-22 +C18420 InChI InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20) C16H16N2O4 0 Marvin 26.1 7 2026-09-22 +C18420 InChIKey IDOWTHOLJBTAFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18421 SMILE [Cl-].CCCOC([O-])=NCCC[NH+](C)C C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C18421 InChI InChI=1S/C9H20N2O2.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H/p-1 C9H20ClN2O2 -1 Marvin 26.1 7 2026-09-22 +C18421 InChIKey MKIMSXGUTQTKJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18422 SMILE COc1cccc(n1)N(C)C(=S)Oc1cccc(c1)C(C)(C)C C18H22N2O2S 0 Marvin 26.1 7 2026-09-22 +C18422 InChI InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-9-14(12-13)22-17(23)20(4)15-10-7-11-16(19-15)21-5/h6-12H,1-5H3 C18H22N2O2S 0 Marvin 26.1 7 2026-09-22 +C18422 InChIKey VTRWMTJQBQJKQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18423 SMILE CS\C(C)=N/OC(=O)N(C)SN(C)C(=O)O\N=C(\C)SC C10H18N4O4S3 0 Marvin 26.1 7 2026-09-22 +C18423 InChI InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8- C10H18N4O4S3 0 Marvin 26.1 7 2026-09-22 +C18423 InChIKey XDOTVMNBCQVZKG-OXAWKVHCSA-N Marvin 26.1 7 2026-09-22 +C18424 SMILE [Na+].CN=C(S)[S-] C2H4NNaS2 0 Marvin 26.1 7 2026-09-22 +C18424 InChI InChI=1S/C2H5NS2.Na/c1-3-2(4)5;/h1H3,(H2,3,4,5);/q;+1/p-1 C2H4NNaS2 0 Marvin 26.1 7 2026-09-22 +C18424 InChIKey AFCCDDWKHLHPDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18425 SMILE CC(C)(NC([O-])=[NH+]Cc1ccccc1Cl)c1ccccc1 C17H19ClN2O 0 Marvin 26.1 7 2026-09-22 +C18425 InChI InChI=1S/C17H19ClN2O/c1-17(2,14-9-4-3-5-10-14)20-16(21)19-12-13-8-6-7-11-15(13)18/h3-11H,12H2,1-2H3,(H2,19,20,21) C17H19ClN2O 0 Marvin 26.1 7 2026-09-22 +C18425 InChIKey VYNOULHXXDFBLU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18426 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(Oc2ncc(cc2Cl)C(F)(F)F)c(Cl)c1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-22 +C18426 InChI InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/p-1 C20H8Cl3F5N3O3 -1 Marvin 26.1 7 2026-09-22 +C18426 InChIKey UISUNVFOGSJSKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18427 SMILE Cc1ccc(NC([O-])=[NH+]C(C)(C)c2ccccc2)cc1 C17H20N2O 0 Marvin 26.1 7 2026-09-22 +C18427 InChI InChI=1S/C17H20N2O/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14/h4-12H,1-3H3,(H2,18,19,20) C17H20N2O 0 Marvin 26.1 7 2026-09-22 +C18427 InChIKey NNYRZQHKCHEXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18428 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18428 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18428 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18429 SMILE COCC(=O)OC(C(C)F)c1ncccc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-22 +C18429 InChI InChI=1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)/p-1 C18H21FN5O8S -1 Marvin 26.1 7 2026-09-22 +C18429 InChIKey FICWGWVVIRLNRB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18430 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(Oc2ccc(cc2Cl)C(F)(F)F)cc1F C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-22 +C18430 InChI InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/p-1 C21H10ClF6N2O3 -1 Marvin 26.1 7 2026-09-22 +C18430 InChIKey RYLHNOVXKPXDIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18431 SMILE [Na+].COC(=O)c1ccc(I)cc1S(=O)(=O)N=C([O-])N=C1[N-]C(OC)=NC(C)=N1 C14H12IN5NaO6S -1 Marvin 26.1 7 2026-09-22 +C18431 InChI InChI=1S/C14H13IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H-,16,17,18,19,20,22);/q-1;+1/p-1 C14H13IN5NaO6S 0 Marvin 26.1 7 2026-09-22 +C18431 InChIKey WPOWECKDSUNOHH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18432 SMILE CN(C)C(=O)N=C1NOC(=C1)C(C)(C)C C10H17N3O2 0 Marvin 26.1 7 2026-09-22 +C18432 InChI InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14) C10H17N3O2 0 Marvin 26.1 7 2026-09-22 +C18432 InChIKey JLLJHQLUZAKJFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18433 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)[NH+]=C([O-])OC(C)(C)C C14H21N3O3 0 Marvin 26.1 7 2026-09-22 +C18433 InChI InChI=1S/C14H21N3O3/c1-14(2,3)20-13(19)16-11-8-6-7-10(9-11)15-12(18)17(4)5/h6-9H,1-5H3,(H,15,18)(H,16,19) C14H21N3O3 0 Marvin 26.1 7 2026-09-22 +C18433 InChIKey UQVYUTAMNICZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18434 SMILE [O-]C(=NC(=O)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl)c1c(F)cccc1F C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-22 +C18434 InChI InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)/p-1 C17H7Cl2F8N2O3 -1 Marvin 26.1 7 2026-09-22 +C18434 InChIKey PWPJGUXAGUPAHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18435 SMILE CC1CCCCC1NC([O-])=[NH+]c1ccccc1 C14H20N2O 0 Marvin 26.1 7 2026-09-22 +C18435 InChI InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17) C14H20N2O 0 Marvin 26.1 7 2026-09-22 +C18435 InChIKey JXVIIQLNUPXOII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18436 SMILE C[NH+]=C([O-])N(C)c1nnc(s1)C(C)(C)C C9H16N4OS 0 Marvin 26.1 7 2026-09-22 +C18436 InChI InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) C9H16N4OS 0 Marvin 26.1 7 2026-09-22 +C18436 InChIKey HBPDKDSFLXWOAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18437 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(F)c(Cl)c1F C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-22 +C18437 InChI InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/p-1 C14H5Cl2F4N2O2 -1 Marvin 26.1 7 2026-09-22 +C18437 InChIKey CJDWRQLODFKPEL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18438 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)-c2nnn(C)n2)n1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-22 +C18438 InChI InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)/p-1 C13H15N10O5S -1 Marvin 26.1 7 2026-09-22 +C18438 InChIKey MAHPNPYYQAIOJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18439 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-22 +C18439 InChI InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)/p-1 C17H18N5O6S -1 Marvin 26.1 7 2026-09-22 +C18439 InChIKey OFSLKOLYLQSJPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18440 SMILE CCOc1ccccc1OS(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-22 +C18440 InChI InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)/p-1 C15H17N4O7S -1 Marvin 26.1 7 2026-09-22 +C18440 InChIKey UWVKRNOCDUPIDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18441 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2ncccc2C(F)(F)F)n1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-22 +C18441 InChI InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)/p-1 C13H11F3N5O5S -1 Marvin 26.1 7 2026-09-22 +C18441 InChIKey HWATZEJQIXKWQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18442 SMILE COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-22 +C18442 InChI InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)/p-1 C13H14ClN6O7S -1 Marvin 26.1 7 2026-09-22 +C18442 InChIKey FMGZEUWROYGLAY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18443 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(Cl)nc3ccccn23)n1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-22 +C18443 InChI InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)/p-1 C14H12ClN6O5S -1 Marvin 26.1 7 2026-09-22 +C18443 InChIKey NAGRVUXEKKZNHT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18444 SMILE CCOC(=O)c1cnn(C)c1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-22 +C18444 InChI InChI=1S/C14H18N6O7S/c1-5-27-12(21)8-7-15-20(2)11(8)28(23,24)19-14(22)18-13-16-9(25-3)6-10(17-13)26-4/h6-7H,5H2,1-4H3,(H2,16,17,18,19,22)/p-1 C14H17N6O7S -1 Marvin 26.1 7 2026-09-22 +C18444 InChIKey BGNQYGRXEXDAIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18445 SMILE [O-][N+](=O)C(Cl)(Cl)Cl CCl3NO2 0 Marvin 26.1 7 2026-09-22 +C18445 InChI InChI=1S/CCl3NO2/c2-1(3,4)5(6)7 CCl3NO2 0 Marvin 26.1 7 2026-09-22 +C18445 InChIKey LFHISGNCFUNFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18446 SMILE ClC1=C(Cl)C(Cl)(C(Cl)=C1Cl)C1(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl C10Cl10 0 Marvin 26.1 7 2026-09-22 +C18446 InChI InChI=1S/C10Cl10/c11-1-2(12)6(16)9(19,5(1)15)10(20)7(17)3(13)4(14)8(10)18 C10Cl10 0 Marvin 26.1 7 2026-09-22 +C18446 InChIKey LWLJUMBEZJHXHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18447 SMILE CBr CH3Br 0 Marvin 26.1 7 2026-09-22 +C18447 InChI InChI=1S/CH3Br/c1-2/h1H3 CH3Br 0 Marvin 26.1 7 2026-09-22 +C18447 InChIKey GZUXJHMPEANEGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18448 SMILE CI CH3I 0 Marvin 26.1 7 2026-09-22 +C18448 InChI InChI=1S/CH3I/c1-2/h1H3 CH3I 0 Marvin 26.1 7 2026-09-22 +C18448 InChIKey INQOMBQAUSQDDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18449 SMILE [NH4+].[NH4+].SC([S-])=NCCN=C(S)[S-] C4H14N4S4 0 Marvin 26.1 7 2026-09-22 +C18449 InChI InChI=1S/C4H8N2S4.2H3N/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);2*1H3 C4H14N4S4 0 Marvin 26.1 7 2026-09-22 +C18449 InChIKey FROZIYRKKUFAOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18450 SMILE [Zn++].CC(CN=C(S)[S-])N=C(S)[S-] C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C18450 InChI InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2 C5H8N2S4Zn 0 Marvin 26.1 7 2026-09-22 +C18450 InChIKey KKMLIVYBGSAJPM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18451 SMILE Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-22 +C18451 InChI InChI=1S/C12H6Cl4O2S/c13-7-1-3-8(4-2-7)19(17,18)12-6-10(15)9(14)5-11(12)16/h1-6H C12H6Cl4O2S 0 Marvin 26.1 7 2026-09-22 +C18451 InChIKey MLGCXEBRWGEOQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18452 SMILE CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1 C12H16O4S 0 Marvin 26.1 7 2026-09-22 +C18452 InChI InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 C12H16O4S 0 Marvin 26.1 7 2026-09-22 +C18452 InChIKey QGQSRQPXXMTJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18453 SMILE [Na].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-22 +C18453 InChI InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;/p-1 C19H18N4NaO8 -1 Marvin 26.1 7 2026-09-22 +C18453 InChIKey MPOOECNQTZRJKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18454 SMILE CN=C(O)c1cc(Cl)cc(C)c1[NH+]=C([O-])c1cc(Br)nn1-c1ncccc1Cl C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-22 +C18454 InChI InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28) C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-22 +C18454 InChIKey PSOVNZZNOMJUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18455 SMILE CCOCn1c(c(C#N)c(Br)c1C(F)(F)F)-c1ccc(Cl)cc1 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-22 +C18455 InChI InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3 C15H11BrClF3N2O 0 Marvin 26.1 7 2026-09-22 +C18455 InChIKey CWFOCCVIPCEQCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18456 SMILE CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-22 +C18456 InChI InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 C15H18ClN3O 0 Marvin 26.1 7 2026-09-22 +C18456 InChIKey UFNOUKDBUJZYDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18457 SMILE CN1CSC(=S)N(C)C1 C5H10N2S2 0 Marvin 26.1 7 2026-09-22 +C18457 InChI InChI=1S/C5H10N2S2/c1-6-3-7(2)5(8)9-4-6/h3-4H2,1-2H3 C5H10N2S2 0 Marvin 26.1 7 2026-09-22 +C18457 InChIKey QAYICIQNSGETAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18458 SMILE Cc1c(Cl)cc(cc1Cl)-c1ccc([O-])nn1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-22 +C18458 InChI InChI=1S/C11H8Cl2N2O/c1-6-8(12)4-7(5-9(6)13)10-2-3-11(16)15-14-10/h2-5H,1H3,(H,15,16)/p-1 C11H7Cl2N2O -1 Marvin 26.1 7 2026-09-22 +C18458 InChIKey UWQMKVBQKFHLCE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18459 SMILE CC1COC(Cn2cncn2)(O1)c1ccc(Oc2ccc(Cl)cc2)cc1Cl C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-22 +C18459 InChI InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 C19H17Cl2N3O3 0 Marvin 26.1 7 2026-09-22 +C18459 InChIKey BQYJATMQXGBDHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18460 SMILE CCOc1nc(ns1)C(Cl)(Cl)Cl C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-22 +C18460 InChI InChI=1S/C5H5Cl3N2OS/c1-2-11-4-9-3(10-12-4)5(6,7)8/h2H2,1H3 C5H5Cl3N2OS 0 Marvin 26.1 7 2026-09-22 +C18460 InChIKey KQTVWCSONPJJPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18461 SMILE Clc1ccc(CCC(Cn2cncn2)(C#N)c2ccccc2)cc1 C19H17ClN4 0 Marvin 26.1 7 2026-09-22 +C18461 InChI InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 C19H17ClN4 0 Marvin 26.1 7 2026-09-22 +C18461 InChIKey RQDJADAKIFFEKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18462 SMILE FC1(F)Oc2cccc(c2O1)-c1c[nH]cc1C#N C12H6F2N2O2 0 Marvin 26.1 7 2026-09-22 +C18462 InChI InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H C12H6F2N2O2 0 Marvin 26.1 7 2026-09-22 +C18462 InChIKey MUJOIMFVNIBMKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18463 SMILE [O-]C(=NCC#N)c1cnccc1C(F)(F)F C9H5F3N3O -1 Marvin 26.1 7 2026-09-22 +C18463 InChI InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)/p-1 C9H5F3N3O -1 Marvin 26.1 7 2026-09-22 +C18463 InChIKey RLQJEEJISHYWON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18464 SMILE [O-]C(=NCc1ncc(cc1Cl)C(F)(F)F)c1c(Cl)cccc1Cl C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-22 +C18464 InChI InChI=1S/C14H8Cl3F3N2O/c15-8-2-1-3-9(16)12(8)13(23)22-6-11-10(17)4-7(5-21-11)14(18,19)20/h1-5H,6H2,(H,22,23)/p-1 C14H7Cl3F3N2O -1 Marvin 26.1 7 2026-09-22 +C18464 InChIKey GBOYJIHYACSLGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18465 SMILE CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-22 +C18465 InChI InChI=1S/C15H15F3N2O2/c1-10(2)14(21,12-7-19-9-20-8-12)11-3-5-13(6-4-11)22-15(16,17)18/h3-10,21H,1-2H3 C15H15F3N2O2 0 Marvin 26.1 7 2026-09-22 +C18465 InChIKey VEVZCONIUDBCDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18466 SMILE CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C18466 InChI InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 C14H17Cl2N3O 0 Marvin 26.1 7 2026-09-22 +C18466 InChIKey STMIIPIFODONDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18467 SMILE C[C@H]1[C@@H](SC(=O)N1C([O-])=NC1CCCCC1)c1ccc(Cl)cc1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-22 +C18467 InChI InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/p-1/t11-,15+/m0/s1 C17H20ClN2O2S -1 Marvin 26.1 7 2026-09-22 +C18467 InChIKey XGWIJUOSCAQSSV-XHDPSFHLSA-M Marvin 26.1 7 2026-09-22 +C18468 SMILE Clc1ccc(CS\C(Cn2cncn2)=N/c2ccc(Cl)cc2Cl)cc1 C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-22 +C18468 InChI InChI=1S/C17H13Cl3N4S/c18-13-3-1-12(2-4-13)9-25-17(8-24-11-21-10-22-24)23-16-6-5-14(19)7-15(16)20/h1-7,10-11H,8-9H2/b23-17- C17H13Cl3N4S 0 Marvin 26.1 7 2026-09-22 +C18468 InChIKey AGKSTYPVMZODRV-QJOMJCCJSA-N Marvin 26.1 7 2026-09-22 +C18469 SMILE CCCSP(=O)(OCC)N1CCN(CC)\C1=N/C#N C11H21N4O2PS 0 Marvin 26.1 7 2026-09-22 +C18469 InChI InChI=1S/C11H21N4O2PS/c1-4-9-19-18(16,17-6-3)15-8-7-14(5-2)11(15)13-10-12/h4-9H2,1-3H3/b13-11+ C11H21N4O2PS 0 Marvin 26.1 7 2026-09-22 +C18469 InChIKey PPCUNNLZTNMXFO-ACCUITESSA-N Marvin 26.1 7 2026-09-22 +C18470 SMILE CCC1(CC2(CO2)c2cccc(Cl)c2)C(=O)c2ccccc2C1=O C20H17ClO3 0 Marvin 26.1 7 2026-09-22 +C18470 InChI InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3 C20H17ClO3 0 Marvin 26.1 7 2026-09-22 +C18470 InChIKey PMAAYIYCDXGUAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18471 SMILE CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 C18H24ClN3O 0 Marvin 26.1 7 2026-09-22 +C18471 InChI InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 C18H24ClN3O 0 Marvin 26.1 7 2026-09-22 +C18471 InChIKey QTYCMDBMOLSEAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18472 SMILE [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +C18472 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +C18472 InChIKey XHNWDEHKMJLKGG-DMTCNVIQSA-O Marvin 26.1 7 2026-09-22 +C18473 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C18473 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +C18473 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-22 +C18474 SMILE Oc1ccc([O-])n[nH+]1 C4H4N2O2 0 Marvin 26.1 7 2026-09-22 +C18474 InChI InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-22 +C18474 InChIKey BGRDGMRNKXEXQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18475 SMILE [Cl-].C[N+]1(C)CCCCC1 C7H16ClN 0 Marvin 26.1 7 2026-09-22 +C18475 InChI InChI=1S/C7H16N.ClH/c1-8(2)6-4-3-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1 C7H16ClN 0 Marvin 26.1 7 2026-09-22 +C18475 InChIKey VHOVSQVSAAQANU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18476 SMILE CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H22ClN3O 0 Marvin 26.1 7 2026-09-22 +C18476 InChI InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 C17H22ClN3O 0 Marvin 26.1 7 2026-09-22 +C18476 InChIKey XWPZUHJBOLQNMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18477 SMILE CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1 C15H17ClN4 0 Marvin 26.1 7 2026-09-22 +C18477 InChI InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 C15H17ClN4 0 Marvin 26.1 7 2026-09-22 +C18477 InChIKey HZJKXKUJVSEEFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18478 SMILE [O-]S([O-])(=O)=O.Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14N2O6S -2 Marvin 26.1 7 2026-09-22 +C18478 InChI InChI=1S/2C9H7NO.H2O4S/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4/h2*1-6,11H;(H2,1,2,3,4)/p-2 C18H14N2O6S -2 Marvin 26.1 7 2026-09-22 +C18478 InChIKey YYVFXSYQSOZCOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18479 SMILE CC(C)(C)C(O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-22 +C18479 InChI InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-22 +C18479 InChIKey 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InChI=1S/C16H20F3N3OS/c1-9(2)7-10(3)13-12(5-6-24-13)20-15(23)11-8-22(4)21-14(11)16(17,18)19/h5-6,8-10H,7H2,1-4H3,(H,20,23) C16H20F3N3OS 0 Marvin 26.1 7 2026-09-22 +C18482 InChIKey PFFIDZXUXFLSSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18483 SMILE C=CCOC1=NS(=O)(=O)c2ccccc12 C10H9NO3S 0 Marvin 26.1 7 2026-09-22 +C18483 InChI InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2 C10H9NO3S 0 Marvin 26.1 7 2026-09-22 +C18483 InChIKey WHHIPMZEDGBUCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18484 SMILE FC(F)(F)c1cccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)n1 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-22 +C18484 InChI InChI=1S/C18H14Cl4F3NO3/c19-12-9-11(27-8-5-15(21)22)10-13(20)17(12)29-7-2-6-28-16-4-1-3-14(26-16)18(23,24)25/h1,3-5,9-10H,2,6-8H2 C18H14Cl4F3NO3 0 Marvin 26.1 7 2026-09-22 +C18484 InChIKey UBSUICNYBBPFHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18485 SMILE COc1cc(OC)nc(Sc2cccc3C(C)OC(=O)c23)n1 C15H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C18485 InChI InChI=1S/C15H14N2O4S/c1-8-9-5-4-6-10(13(9)14(18)21-8)22-15-16-11(19-2)7-12(17-15)20-3/h4-8H,1-3H3 C15H14N2O4S 0 Marvin 26.1 7 2026-09-22 +C18485 InChIKey RRKHIAYNPVQKEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18486 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C(=O)OC C17H19N3O6 0 Marvin 26.1 7 2026-09-22 +C18486 InChI InChI=1S/C17H19N3O6/c1-10(20-25-5)11-7-6-8-12(15(11)16(21)24-4)26-17-18-13(22-2)9-14(19-17)23-3/h6-9H,1-5H3/b20-10+ C17H19N3O6 0 Marvin 26.1 7 2026-09-22 +C18486 InChIKey USSIUIGPBLPCDF-KEBDBYFISA-N Marvin 26.1 7 2026-09-22 +C18487 SMILE O=C1CCc2cccc3CCN1c23 C11H11NO 0 Marvin 26.1 7 2026-09-22 +C18487 InChI InChI=1S/C11H11NO/c13-10-5-4-8-2-1-3-9-6-7-12(10)11(8)9/h1-3H,4-7H2 C11H11NO 0 Marvin 26.1 7 2026-09-22 +C18487 InChIKey XRJLAOUDSILTFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18488 SMILE Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1 C23H30O4 0 Marvin 26.1 7 2026-09-22 +C18488 InChI InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3 C23H30O4 0 Marvin 26.1 7 2026-09-22 +C18488 InChIKey GOLXNESZZPUPJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18489 SMILE CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1 C16H22ClN3O 0 Marvin 26.1 7 2026-09-22 +C18489 InChI InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 C16H22ClN3O 0 Marvin 26.1 7 2026-09-22 +C18489 InChIKey PXMNMQRDXWABCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18490 SMILE FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-22 +C18490 InChI InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2 C13H11Cl2F4N3O 0 Marvin 26.1 7 2026-09-22 +C18490 InChIKey LQDARGUHUSPFNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18491 SMILE CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl C21H22ClN3O2 0 Marvin 26.1 7 2026-09-22 +C18491 InChI InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26) C21H22ClN3O2 0 Marvin 26.1 7 2026-09-22 +C18491 InChIKey WPALTCMYPARVNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18492 SMILE Cc1cccc2sc3nncn3c12 C9H7N3S 0 Marvin 26.1 7 2026-09-22 +C18492 InChI InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3 C9H7N3S 0 Marvin 26.1 7 2026-09-22 +C18492 InChIKey DQJCHOQLCLEDLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18493 SMILE CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-22 +C18493 InChI InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ C15H15ClF3N3O 0 Marvin 26.1 7 2026-09-22 +C18493 InChIKey HSMVPDGQOIQYSR-KGENOOAVSA-N Marvin 26.1 7 2026-09-22 +C18494 SMILE CC(C)(C)[C@H](O)C(=C/c1ccc(Cl)cc1)\n1cncn1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-22 +C18494 InChI InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+/t14-/m1/s1 C15H18ClN3O 0 Marvin 26.1 7 2026-09-22 +C18494 InChIKey YNWVFADWVLCOPU-MAUPQMMJSA-N Marvin 26.1 7 2026-09-22 +C18495 SMILE CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C C21H23F2NO2 0 Marvin 26.1 7 2026-09-22 +C18495 InChI InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 C21H23F2NO2 0 Marvin 26.1 7 2026-09-22 +C18495 InChIKey IXSZQYVWNJNRAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18496 SMILE CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18496 InChI InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 C15H18Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18496 InChIKey CHNUNORXWHYHNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18497 SMILE CCN(CC)C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(C)cc1C C16H22N4O3S 0 Marvin 26.1 7 2026-09-22 +C18497 InChI InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 C16H22N4O3S 0 Marvin 26.1 7 2026-09-22 +C18497 InChIKey HFEJHAAIJZXXRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18498 SMILE CCN=C([O-])\N=C(/[O-])\C(=N\OC)\C#N C7H8N4O3 -2 Marvin 26.1 7 2026-09-22 +C18498 InChI InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/p-2/b11-5+ C7H8N4O3 -2 Marvin 26.1 7 2026-09-22 +C18498 InChIKey XERJKGMBORTKEO-VZUCSPMQSA-L Marvin 26.1 7 2026-09-22 +C18499 SMILE COCC(C)N(C(=O)CCl)c1c(C)csc1C C12H18ClNO2S 0 Marvin 26.1 7 2026-09-22 +C18499 InChI InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 C12H18ClNO2S 0 Marvin 26.1 7 2026-09-22 +C18499 InChIKey JLYFCTQDENRSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18500 SMILE CCOCOc1ccc(cc1)C(=O)Nc1cccc(Cl)c1Cl C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18500 InChI InChI=1S/C16H15Cl2NO3/c1-2-21-10-22-12-8-6-11(7-9-12)16(20)19-14-5-3-4-13(17)15(14)18/h3-9H,2,10H2,1H3,(H,19,20) C16H15Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18500 InChIKey ICWUMLXQKFTJMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18501 SMILE CCN(C1CCCCC1)C(=O)N1N=NN(C1=O)c1ccccc1Cl C16H20ClN5O2 0 Marvin 26.1 7 2026-09-22 +C18501 InChI InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3 C16H20ClN5O2 0 Marvin 26.1 7 2026-09-22 +C18501 InChIKey LLQPHQFNMLZJMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18502 SMILE CC(C)Oc1cccc(c1)[NH+]=C([O-])c1ccccc1C(F)(F)F C17H16F3NO2 0 Marvin 26.1 7 2026-09-22 +C18502 InChI InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C17H16F3NO2 0 Marvin 26.1 7 2026-09-22 +C18502 InChIKey PTCGDEVVHUXTMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18503 SMILE CC1OC(C)(C)c2cccc([NH+]=C([O-])c3c(C)nn(C)c3Cl)c12 C17H20ClN3O2 0 Marvin 26.1 7 2026-09-22 +C18503 InChI InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22) C17H20ClN3O2 0 Marvin 26.1 7 2026-09-22 +C18503 InChIKey NRTLIYOWLVMQBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18504 SMILE CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1 C18H24N2O4 0 Marvin 26.1 7 2026-09-22 +C18504 InChI InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) C18H24N2O4 0 Marvin 26.1 7 2026-09-22 +C18504 InChIKey PMHURSZHKKJGBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18505 SMILE Cc1nc(c(s1)C([O-])=Nc1c(Br)cc(OC(F)(F)F)cc1Br)C(F)(F)F C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-22 +C18505 InChI InChI=1S/C13H6Br2F6N2O2S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21/h2-3H,1H3,(H,23,24)/p-1 C13H5Br2F6N2O2S -1 Marvin 26.1 7 2026-09-22 +C18505 InChIKey WOSNCVAPUOFXEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18506 SMILE CC(C)=CC1C(C(=O)OCc2ccc(CC#C)o2)C1(C)C C18H22O3 0 Marvin 26.1 7 2026-09-22 +C18506 InChI InChI=1S/C18H22O3/c1-6-7-13-8-9-14(21-13)11-20-17(19)16-15(10-12(2)3)18(16,4)5/h1,8-10,15-16H,7,11H2,2-5H3 C18H22O3 0 Marvin 26.1 7 2026-09-22 +C18506 InChIKey FSYXMFXBRJFYBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18507 SMILE CN(Cc1ccc(Cl)nc1)C(\C)=N\C#N C10H11ClN4 0 Marvin 26.1 7 2026-09-22 +C18507 InChI InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3/b14-8+ C10H11ClN4 0 Marvin 26.1 7 2026-09-22 +C18507 InChIKey WCXDHFDTOYPNIE-RIYZIHGNSA-N Marvin 26.1 7 2026-09-22 +C18508 SMILE C[NH+]=C(NCc1cnc(Cl)s1)N[N+]([O-])=O C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-22 +C18508 InChI InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)/p+1 C6H9ClN5O2S 1 Marvin 26.1 7 2026-09-22 +C18508 InChIKey PGOOBECODWQEAB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18509 SMILE C[NH+]=C(NCC1CCOC1)N[N+]([O-])=O C7H15N4O3 1 Marvin 26.1 7 2026-09-22 +C18509 InChI InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)/p+1 C7H15N4O3 1 Marvin 26.1 7 2026-09-22 +C18509 InChIKey YKBZOVFACRVRJN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18510 SMILE CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C C19H24O3 0 Marvin 26.1 7 2026-09-22 +C18510 InChI InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C18510 InChIKey SMKRKQBMYOFFMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18511 SMILE CCN(Cc1ccc(Cl)nc1)C(\NC)=C\[N+]([O-])=O C11H15ClN4O2 0 Marvin 26.1 7 2026-09-22 +C18511 InChI InChI=1S/C11H15ClN4O2/c1-3-15(11(13-2)8-16(17)18)7-9-4-5-10(12)14-6-9/h4-6,8,13H,3,7H2,1-2H3/b11-8+ C11H15ClN4O2 0 Marvin 26.1 7 2026-09-22 +C18511 InChIKey CFRPSFYHXJZSBI-DHZHZOJOSA-N Marvin 26.1 7 2026-09-22 +C18512 SMILE Clc1ccc(CN2CCS\C2=N/C#N)cn1 C10H9ClN4S 0 Marvin 26.1 7 2026-09-22 +C18512 InChI InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10- C10H9ClN4S 0 Marvin 26.1 7 2026-09-22 +C18512 InChIKey HOKKPVIRMVDYPB-UVTDQMKNSA-N Marvin 26.1 7 2026-09-22 +C18513 SMILE CN1COCN(Cc2cnc(Cl)s2)\C1=N\[N+]([O-])=O C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-22 +C18513 InChI InChI=1S/C8H10ClN5O3S/c1-12-4-17-5-13(8(12)11-14(15)16)3-6-2-10-7(9)18-6/h2H,3-5H2,1H3/b11-8+ C8H10ClN5O3S 0 Marvin 26.1 7 2026-09-22 +C18513 InChIKey NWWZPOKUUAIXIW-DHZHZOJOSA-N Marvin 26.1 7 2026-09-22 +C18514 SMILE Clc1ccc(cc1)C(C(=O)[C-]1C(=O)c2ccccc2C1=O)c1ccccc1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-22 +C18514 InChI InChI=1S/C23H14ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19H/q-1 C23H14ClO3 -1 Marvin 26.1 7 2026-09-22 +C18514 InChIKey ZBGJTRKXGCUUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18515 SMILE Cc1cc(C)cc(c1)C(=O)N(NC(=O)c1ccc2OCCCc2c1C)C(C)(C)C C24H30N2O3 0 Marvin 26.1 7 2026-09-22 +C18515 InChI InChI=1S/C24H30N2O3/c1-15-12-16(2)14-18(13-15)23(28)26(24(4,5)6)25-22(27)20-9-10-21-19(17(20)3)8-7-11-29-21/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) C24H30N2O3 0 Marvin 26.1 7 2026-09-22 +C18515 InChIKey HPNSNYBUADCFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18516 SMILE [O-]C(Cc1ccccc1)=NC(=NOCC1CC1)c1c(F)c(F)ccc1C(F)(F)F C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-22 +C18516 InChI InChI=1S/C20H17F5N2O2/c21-15-9-8-14(20(23,24)25)17(18(15)22)19(27-29-11-13-6-7-13)26-16(28)10-12-4-2-1-3-5-12/h1-5,8-9,13H,6-7,10-11H2,(H,26,27,28)/p-1 C20H16F5N2O2 -1 Marvin 26.1 7 2026-09-22 +C18516 InChIKey ACMXQHFNODYQAT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18517 SMILE COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C(C)(C)C C24H24F3NO4 0 Marvin 26.1 7 2026-09-22 +C18517 InChI InChI=1S/C24H24F3NO4/c1-22(2,3)16-9-11-17(12-10-16)23(15-28,21(30)32-14-13-31-4)20(29)18-7-5-6-8-19(18)24(25,26)27/h5-12H,13-14H2,1-4H3 C24H24F3NO4 0 Marvin 26.1 7 2026-09-22 +C18517 InChIKey AWSZRJQNBMEZOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18518 SMILE C[C@@H](N=C([O-])C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-22 +C18518 InChI InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/p-1/t9-,12?/m1/s1 C15H17Cl2N2O -1 Marvin 26.1 7 2026-09-22 +C18518 InChIKey YEJGPFZQLRMXOI-PKEIRNPWSA-M Marvin 26.1 7 2026-09-22 +C18519 SMILE CC(C)C(C)(N=C([O-])C(C)Oc1ccc(Cl)cc1Cl)C#N C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-22 +C18519 InChI InChI=1S/C15H18Cl2N2O2/c1-9(2)15(4,8-18)19-14(20)10(3)21-13-6-5-11(16)7-12(13)17/h5-7,9-10H,1-4H3,(H,19,20)/p-1 C15H17Cl2N2O2 -1 Marvin 26.1 7 2026-09-22 +C18519 InChIKey IUOKJNROJISWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18520 SMILE Cc1cc(ccc1NC(=O)c1ccc(I)c(c1)C(O)=NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)F C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-22 +C18520 InChI InChI=1S/C23H22F7IN2O4S/c1-12-9-14(21(24,22(25,26)27)23(28,29)30)6-8-17(12)32-18(34)13-5-7-16(31)15(10-13)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35) C23H22F7IN2O4S 0 Marvin 26.1 7 2026-09-22 +C18520 InChIKey RKJQJYZYGJTNNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18521 SMILE [O-][N+](=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(c2)C(F)(F)F)c(Cl)c1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-22 +C18521 InChI InChI=1S/C13H6Cl2F3N2O4S/c14-10-3-2-8(6-9(10)13(16,17)18)25(23,24)19-12-4-1-7(20(21)22)5-11(12)15/h1-6H/q-1 C13H6Cl2F3N2O4S -1 Marvin 26.1 7 2026-09-22 +C18521 InChIKey BYMLOJQZXZHSNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18522 SMILE COc1cc(CCN=C([O-])C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C C23H21ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18522 InChI InChI=1S/C23H22ClNO4/c1-4-14-28-20-11-6-17(16-21(20)27-3)12-13-25-23(26)22(29-15-5-2)18-7-9-19(24)10-8-18/h1-2,6-11,16,22H,12-15H2,3H3,(H,25,26)/p-1 C23H21ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18522 InChIKey KWLVWJPJKJMCSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18523 SMILE [O-]\C(Nc1ccc(OC(F)(F)F)cc1)=N/N=C(/Cc1ccc(cc1)C#N)c1cccc(c1)C(F)(F)F C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-22 +C18523 InChI InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/p-1/b33-21- C24H15F6N4O2 -1 Marvin 26.1 7 2026-09-22 +C18523 InChIKey MIFOMMKAVSCNKQ-HWIUFGAZSA-M Marvin 26.1 7 2026-09-22 +C18524 SMILE CC\C=C(/C)C(OC(=O)C1C(C=C(C)C)C1(C)C)C#C C18H26O2 0 Marvin 26.1 7 2026-09-22 +C18524 InChI InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12(3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+ C18H26O2 0 Marvin 26.1 7 2026-09-22 +C18524 InChIKey YUGWDVYLFSETPE-JLHYYAGUSA-N Marvin 26.1 7 2026-09-22 +C18525 SMILE COc1cccc(C(O)=NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C C22H28N2O3 0 Marvin 26.1 7 2026-09-22 +C18525 InChI InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25) C22H28N2O3 0 Marvin 26.1 7 2026-09-22 +C18525 InChIKey QCAWEPFNJXQPAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18526 SMILE CCc1ccc(cc1)C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C C22H28N2O2 0 Marvin 26.1 7 2026-09-22 +C18526 InChI InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) C22H28N2O2 0 Marvin 26.1 7 2026-09-22 +C18526 InChIKey QYPNKSZPJQQLRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18527 SMILE CC(Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1)C([O-])=O C15H11F3NO4 -1 Marvin 26.1 7 2026-09-22 +C18527 InChI InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/p-1 C15H11F3NO4 -1 Marvin 26.1 7 2026-09-22 +C18527 InChIKey YUVKUEAFAVKILW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18528 SMILE Cc1cc(Cl)ccc1OCC([O-])=O C9H8ClO3 -1 Marvin 26.1 7 2026-09-22 +C18528 InChI InChI=1S/C9H9ClO3/c1-6-4-7(10)2-3-8(6)13-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)/p-1 C9H8ClO3 -1 Marvin 26.1 7 2026-09-22 +C18528 InChIKey WHKUVVPPKQRRBV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18529 SMILE Cc1cc(Cl)ccc1OCCCC([O-])=O C11H12ClO3 -1 Marvin 26.1 7 2026-09-22 +C18529 InChI InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)/p-1 C11H12ClO3 -1 Marvin 26.1 7 2026-09-22 +C18529 InChIKey LLWADFLAOKUBDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18530 SMILE CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-22 +C18530 InChI InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-22 +C18530 InChIKey OSUHJPCHFDQAIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18531 SMILE CC(Oc1cc(Cl)c(C)c(Cl)c1)C([O-])=[NH+]c1ccccc1 C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18531 InChI InChI=1S/C16H15Cl2NO2/c1-10-14(17)8-13(9-15(10)18)21-11(2)16(20)19-12-6-4-3-5-7-12/h3-9,11H,1-2H3,(H,19,20) C16H15Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18531 InChIKey RKEPXZFDMPAEAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18532 SMILE CCOC(=O)Cc1n[nH]c2ccc(Cl)cc12 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18532 InChI InChI=1S/C11H11ClN2O2/c1-2-16-11(15)6-10-8-5-7(12)3-4-9(8)13-14-10/h3-5H,2,6H2,1H3,(H,13,14) C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18532 InChIKey GLPZEHFBLBYFHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18533 SMILE OC(=N)Cc1cccc2ccccc12 C12H11NO 0 Marvin 26.1 7 2026-09-22 +C18533 InChI InChI=1S/C12H11NO/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14) C12H11NO 0 Marvin 26.1 7 2026-09-22 +C18533 InChIKey XFNJVKMNNVCYEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18534 SMILE [Na+].[O-]C(=O)Cc1cccc2ccccc12 C12H9NaO2 0 Marvin 26.1 7 2026-09-22 +C18534 InChI InChI=1S/C12H10O2.Na/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,13,14);/q;+1/p-1 C12H9NaO2 0 Marvin 26.1 7 2026-09-22 +C18534 InChIKey CJUUXVFWKYRHAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18535 SMILE CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O C24H32O4 0 Marvin 26.1 7 2026-09-22 +C18535 InChI InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3 C24H32O4 0 Marvin 26.1 7 2026-09-22 +C18535 InChIKey QDRXWCAVUNHOGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18536 SMILE CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-22 +C18536 InChI InChI=1S/C22H19ClO4S2/c1-29(26,27)16-9-10-17(18(23)12-16)21(25)19-20(24)13-7-8-14(11-13)22(19)28-15-5-3-2-4-6-15/h2-6,9-10,12-14H,7-8,11H2,1H3 C22H19ClO4S2 0 Marvin 26.1 7 2026-09-22 +C18536 InChIKey VIXCLRUCUMWJFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18537 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C(C)C C11H22N5S 1 Marvin 26.1 7 2026-09-22 +C18537 InChI InChI=1S/C11H20N5S/c1-6-12-9-14-10(13-8(4)7(2)3)16-11(15-9)17-5/h7-8H,6H2,1-5H3,(H-,12,13,14,15,16)/q-1/p+2 C11H22N5S 1 Marvin 26.1 7 2026-09-22 +C18537 InChIKey RJELEAPHULYWPB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18538 SMILE CCCCC[C@@H]1[C@@H](CC(=O)OCCC)CCC1=O C15H26O3 0 Marvin 26.1 7 2026-09-22 +C18538 InChI InChI=1S/C15H26O3/c1-3-5-6-7-13-12(8-9-14(13)16)11-15(17)18-10-4-2/h12-13H,3-11H2,1-2H3/t12-,13-/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-22 +C18538 InChIKey IPDFPNNPBMREIF-CHWSQXEVSA-N Marvin 26.1 7 2026-09-22 +C18539 SMILE CCC\C(=N/OCC)C1=C([O-])CC(CC(C)SCC)CC1=O C17H28NO3S -1 Marvin 26.1 7 2026-09-22 +C18539 InChI InChI=1S/C17H29NO3S/c1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3/h12-13,19H,5-11H2,1-4H3/p-1/b18-14+ C17H28NO3S -1 Marvin 26.1 7 2026-09-22 +C18539 InChIKey CSPPKDPQLUUTND-NBVRZTHBSA-M Marvin 26.1 7 2026-09-22 +C18540 SMILE CC\C(=N/OC\C=C\Cl)C1=C([O-])CC(CC1=O)C1CCOCC1 C17H23ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18540 InChI InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/p-1/b6-3+,19-14+ C17H23ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18540 InChIKey IOYNQIMAUDJVEI-BMVIKAAMSA-M Marvin 26.1 7 2026-09-22 +C18541 SMILE CCOC(=O)C1CC(=O)C(=C([O-])C2CC2)C(=O)C1 C13H15O5 -1 Marvin 26.1 7 2026-09-22 +C18541 InChI InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3/p-1/b12-11- C13H15O5 -1 Marvin 26.1 7 2026-09-22 +C18541 InChIKey RVKCCVTVZORVGD-QXMHVHEDSA-M Marvin 26.1 7 2026-09-22 +C18542 SMILE CSC1=NC(NC([N-]1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5S 1 Marvin 26.1 7 2026-09-22 +C18542 InChI InChI=1S/C10H18N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5S 1 Marvin 26.1 7 2026-09-22 +C18542 InChIKey JNXRNKFNXNCUEI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18543 SMILE NC(=O)c1nc(-c2ccccc2)n(n1)-c1ccc(Cl)c(COCC(F)(F)C(F)(F)F)c1 C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-22 +C18543 InChI InChI=1S/C19H14ClF5N4O2/c20-14-7-6-13(8-12(14)9-31-10-18(21,22)19(23,24)25)29-17(11-4-2-1-3-5-11)27-16(28-29)15(26)30/h1-8H,9-10H2,(H2,26,30) C19H14ClF5N4O2 0 Marvin 26.1 7 2026-09-22 +C18543 InChIKey AOQMRUTZEYVDIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18544 SMILE C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-22 +C18544 InChI InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3 C14H20FN3OSi 0 Marvin 26.1 7 2026-09-22 +C18544 InChIKey YABFPHSQTSFWQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18545 SMILE Cc1nn(C)c(\C(OC(=O)C(C)(C)C)=C(/C#N)c2ccc(cc2)C(C)(C)C)c1C C24H31N3O2 0 Marvin 26.1 7 2026-09-22 +C18545 InChI InChI=1S/C24H31N3O2/c1-15-16(2)26-27(9)20(15)21(29-22(28)24(6,7)8)19(14-25)17-10-12-18(13-11-17)23(3,4)5/h10-13H,1-9H3/b21-19- C24H31N3O2 0 Marvin 26.1 7 2026-09-22 +C18545 InChIKey APJLTUBHYCOZJI-VZCXRCSSSA-N Marvin 26.1 7 2026-09-22 +C18546 SMILE [O-]c1c(I)cc(cc1I)C#N C7H2I2NO -1 Marvin 26.1 7 2026-09-22 +C18546 InChI InChI=1S/C7H3I2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H/p-1 C7H2I2NO -1 Marvin 26.1 7 2026-09-22 +C18546 InChIKey NRXQIUSYPAHGNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18547 SMILE [O-]C(=[NH+]c1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18547 InChI InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) C18H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18547 InChIKey WYEMLYFITZORAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18548 SMILE CC(C)Oc1cccc(c1)[NH+]=C(O)c1ccccc1C C17H20NO2 1 Marvin 26.1 7 2026-09-22 +C18548 InChI InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)/p+1 C17H20NO2 1 Marvin 26.1 7 2026-09-22 +C18548 InChIKey BCTQJXQXJVLSIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18549 SMILE Fc1ccc(NC(=O)c2cccnc2Oc2cccc(c2)C(F)(F)F)c(F)c1 C19H11F5N2O2 0 Marvin 26.1 7 2026-09-22 +C18549 InChI InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) C19H11F5N2O2 0 Marvin 26.1 7 2026-09-22 +C18549 InChIKey WYEHFWKAOXOVJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18550 SMILE Cc1nnsc1C([O-])=[NH+]c1ccc(C)c(Cl)c1 C11H10ClN3OS 0 Marvin 26.1 7 2026-09-22 +C18550 InChI InChI=1S/C11H10ClN3OS/c1-6-3-4-8(5-9(6)12)13-11(16)10-7(2)14-15-17-10/h3-5H,1-2H3,(H,13,16) C11H10ClN3OS 0 Marvin 26.1 7 2026-09-22 +C18550 InChIKey VJQYLJSMBWXGDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18551 SMILE Fc1ccc(cc1)N1C(=O)C(Cl)=C(Cl)C1=O C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-22 +C18551 InChI InChI=1S/C10H4Cl2FNO2/c11-7-8(12)10(16)14(9(7)15)6-3-1-5(13)2-4-6/h1-4H C10H4Cl2FNO2 0 Marvin 26.1 7 2026-09-22 +C18551 InChIKey IPENDKRRWFURRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18552 SMILE CCS(=O)c1c(N)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-22 +C18552 InChI InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3 C13H9Cl2F3N4OS 0 Marvin 26.1 7 2026-09-22 +C18552 InChIKey FNELVJVBIYMIMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18553 SMILE CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)c1ccc(Cl)cc1Cl C21H24Cl2O4 0 Marvin 26.1 7 2026-09-22 +C18553 InChI InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 C21H24Cl2O4 0 Marvin 26.1 7 2026-09-22 +C18553 InChIKey DTDSAWVUFPGDMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18554 SMILE CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-22 +C18554 InChI InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3 C15H13Cl2F3N2O4 0 Marvin 26.1 7 2026-09-22 +C18554 InChIKey APTZNLHMIGJTEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18555 SMILE Cc1nn(C)c(OCC(=O)c2ccc(C)cc2)c1C(=O)c1ccc(Cl)c(C)c1Cl C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18555 InChI InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3 C22H20Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18555 InChIKey JDWQITFHZOBBFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18556 SMILE Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18556 InChI InChI=1S/C20H16Cl2N2O3/c1-12-18(19(26)15-9-8-14(21)10-16(15)22)20(24(2)23-12)27-11-17(25)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3 C20H16Cl2N2O3 0 Marvin 26.1 7 2026-09-22 +C18556 InChIKey FKERUJTUOYLBKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18557 SMILE C[C@H]1CC[C@]2(C[C@@H]3C[C@@H](C\C=C(C)\C[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@@H]1C C31H44O7 0 Marvin 26.1 7 2026-09-22 +C18557 InChI InChI=1S/C31H44O7/c1-18-7-6-8-23-17-35-28-27(32)21(4)14-26(31(23,28)34)29(33)36-25-15-24(10-9-19(2)13-18)38-30(16-25)12-11-20(3)22(5)37-30/h6-9,14,18,20,22,24-28,32,34H,10-13,15-17H2,1-5H3/b7-6+,19-9+,23-8+/t18-,20-,22+,24+,25-,26-,27+,28+,30-,31+/m0/s1 C31H44O7 0 Marvin 26.1 7 2026-09-22 +C18557 InChIKey ZLBGSRMUSVULIE-GSMJGMFJSA-N Marvin 26.1 7 2026-09-22 +C18558 SMILE CO\C=C(\C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 C22H17N3O5 0 Marvin 26.1 7 2026-09-22 +C18558 InChI InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ C22H17N3O5 0 Marvin 26.1 7 2026-09-22 +C18558 InChIKey WFDXOXNFNRHQEC-GHRIWEEISA-N Marvin 26.1 7 2026-09-22 +C18559 SMILE CO\N=C(\C(\[O-])=N\C)/c1ccccc1Oc1ccccc1 C16H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C18559 InChI InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/p-1/b18-15+ C16H15N2O3 -1 Marvin 26.1 7 2026-09-22 +C18559 InChIKey HIIRDDUVRXCDBN-OBGWFSINSA-M Marvin 26.1 7 2026-09-22 +C18560 SMILE CO\N=C(/C)\C(=N/OC)\C(\C)=N\OCc1ccccc1\C(=N/OC)\C(\[O-])=N\C C18H24N5O5 -1 Marvin 26.1 7 2026-09-22 +C18560 InChI InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/p-1/b20-12+,21-13+,22-16+,23-17+ C18H24N5O5 -1 Marvin 26.1 7 2026-09-22 +C18560 InChIKey JHIPUJPTQJYEQK-ZLHHXESBSA-M Marvin 26.1 7 2026-09-22 +C18561 SMILE CON(C(=O)OC)c1ccccc1COc1ccn(n1)-c1ccc(Cl)cc1 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-22 +C18561 InChI InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3 C19H18ClN3O4 0 Marvin 26.1 7 2026-09-22 +C18561 InChIKey HZRSNVGNWUDEFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18562 SMILE CO\N=C(\C(=O)OC)c1ccccc1CO\N=C(/C)c1cccc(c1)C(F)(F)F C20H19F3N2O4 0 Marvin 26.1 7 2026-09-22 +C18562 InChI InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ C20H19F3N2O4 0 Marvin 26.1 7 2026-09-22 +C18562 InChIKey ONCZDRURRATYFI-TVJDWZFNSA-N Marvin 26.1 7 2026-09-22 +C18563 SMILE C[NH+](C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-22 +C18563 InChI InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3/p+1 C17H22NO4S4 1 Marvin 26.1 7 2026-09-22 +C18563 InChIKey YFXPPSKYMBTNAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18564 SMILE CC(C)[NH3+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C6H16N2O5P -1 Marvin 26.1 7 2026-09-22 +C18564 InChI InChI=1S/C3H8NO5P.C3H9N/c5-3(6)1-4-2-10(7,8)9;1-3(2)4/h4H,1-2H2,(H,5,6)(H2,7,8,9);3H,4H2,1-2H3/p-1 C6H16N2O5P -1 Marvin 26.1 7 2026-09-22 +C18564 InChIKey ZEKANFGSDXODPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18565 SMILE [NH4+].[O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H10N2O5P -1 Marvin 26.1 7 2026-09-22 +C18565 InChI InChI=1S/C3H8NO5P.H3N/c5-3(6)1-4-2-10(7,8)9;/h4H,1-2H2,(H,5,6)(H2,7,8,9);1H3/p-1 C3H10N2O5P -1 Marvin 26.1 7 2026-09-22 +C18565 InChIKey PDYXIVPKOMYDOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18566 SMILE [Ca++].OO H2CaO2 2 Marvin 26.1 7 2026-09-22 +C18566 InChI InChI=1S/Ca.H2O2/c;1-2/h;1-2H/q+2; H2CaO2 2 Marvin 26.1 7 2026-09-22 +C18566 InChIKey NAJARLGMAORUCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18567 SMILE [Tl+].[Tl+].[O-]S([O-])(=O)=O O4STl2 0 Marvin 26.1 7 2026-09-22 +C18567 InChI InChI=1S/H2O4S.2Tl/c1-5(2,3)4;;/h(H2,1,2,3,4);;/q;2*+1/p-2 O4STl2 0 Marvin 26.1 7 2026-09-22 +C18567 InChIKey YTQVHRVITVLIRD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18568 SMILE CC([O-])=O.CC([O-])=O.CC([O-])=O.NC(=[NH2+])NCCCCCCCC[NH2+]CCCCCCCCNC(N)=[NH2+] C24H53N7O6 0 Marvin 26.1 7 2026-09-22 +C18568 InChI InChI=1S/C18H41N7.3C2H4O2/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22;3*1-2(3)4/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25);3*1H3,(H,3,4) C24H53N7O6 0 Marvin 26.1 7 2026-09-22 +C18568 InChIKey FKWDSATZSMJRLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18569 SMILE COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c1ccc(OC(F)(F)F)cc1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-22 +C18569 InChI InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1 C22H17ClF3N3O7 0 Marvin 26.1 7 2026-09-22 +C18569 InChIKey VBCVPMMZEGZULK-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +C18570 SMILE NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 C10H8ClN3O 0 Marvin 26.1 7 2026-09-22 +C18570 InChI InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 C10H8ClN3O 0 Marvin 26.1 7 2026-09-22 +C18570 InChIKey WYKYKTKDBLFHCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18571 SMILE CC1=C(C(=O)N(CO1)C(C)(C)c1cc(Cl)cc(Cl)c1)c1ccccc1 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18571 InChI InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3 C20H19Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18571 InChIKey FCOHEOSCARXMMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18572 SMILE [O-]C(=O)\C=C\C([O-])=O.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1.CC1(C)COC(C)(CCCc2ccc(Cl)cc2)N1C(=O)n1ccnc1 C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-22 +C18572 InChI InChI=1S/2C19H24ClN3O2.C4H4O4/c2*1-18(2)13-25-19(3,23(18)17(24)22-12-11-21-14-22)10-4-5-15-6-8-16(20)9-7-15;5-3(6)1-2-4(7)8/h2*6-9,11-12,14H,4-5,10,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;;2-1+ C42H50Cl2N6O8 -2 Marvin 26.1 7 2026-09-22 +C18572 InChIKey IKNXXTIMVROREQ-WXXKFALUSA-L Marvin 26.1 7 2026-09-22 +C18573 SMILE CN(C)S(=O)(=O)n1c(nc(Cl)c1-c1ccc(C)cc1)C#N C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-22 +C18573 InChI InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3 C13H13ClN4O2S 0 Marvin 26.1 7 2026-09-22 +C18573 InChIKey YXKMMRDKEKCERS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18574 SMILE O=C1C2=C(SC(C#N)=C(S2)C#N)C(=O)c2ccccc12 C14H4N2O2S2 0 Marvin 26.1 7 2026-09-22 +C18574 InChI InChI=1S/C14H4N2O2S2/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9/h1-4H C14H4N2O2S2 0 Marvin 26.1 7 2026-09-22 +C18574 InChIKey PYZSVQVRHDXQSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18575 SMILE c1ccc2nccnc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-22 +C18575 InChI InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-22 +C18575 InChIKey XSCHRSMBECNVNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18576 SMILE Clc1ccccc1-c1nnc(nn1)-c1ccccc1Cl C14H8Cl2N4 0 Marvin 26.1 7 2026-09-22 +C18576 InChI InChI=1S/C14H8Cl2N4/c15-11-7-3-1-5-9(11)13-17-19-14(20-18-13)10-6-2-4-8-12(10)16/h1-8H C14H8Cl2N4 0 Marvin 26.1 7 2026-09-22 +C18576 InChIKey UXADOQPNKNTIHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18577 SMILE C1C[n+]2ccccc2-c2cccc[n+]12 C12H12N2 2 Marvin 26.1 7 2026-09-22 +C18577 InChI InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2 C12H12N2 2 Marvin 26.1 7 2026-09-22 +C18577 InChIKey SYJFEGQWDCRVNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18578 SMILE [O-][N+](=O)c1cc(c(Cl)c(c1Nc1ncc(cc1Cl)C(F)(F)F)[N+]([O-])=O)C(F)(F)F C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-22 +C18578 InChI InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23) C13H4Cl2F6N4O4 0 Marvin 26.1 7 2026-09-22 +C18578 InChIKey UZCGKGPEKUCDTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18579 SMILE C\C(=N\Nc1nc(C)cc(C)n1)c1ccccc1C C15H18N4 0 Marvin 26.1 7 2026-09-22 +C18579 InChI InChI=1S/C15H18N4/c1-10-7-5-6-8-14(10)13(4)18-19-15-16-11(2)9-12(3)17-15/h5-9H,1-4H3,(H,16,17,19)/b18-13- C15H18N4 0 Marvin 26.1 7 2026-09-22 +C18579 InChIKey GOWLARCWZRESHU-AQTBWJFISA-N Marvin 26.1 7 2026-09-22 +C18580 SMILE FC(F)Sc1c(NCc2ccccn2)n(nc1C#N)-c1c(Cl)cc(cc1Cl)C(F)(F)F C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-22 +C18580 InChI InChI=1S/C18H10Cl2F5N5S/c19-11-5-9(18(23,24)25)6-12(20)14(11)30-16(28-8-10-3-1-2-4-27-10)15(31-17(21)22)13(7-26)29-30/h1-6,17,28H,8H2 C18H10Cl2F5N5S 0 Marvin 26.1 7 2026-09-22 +C18580 InChIKey MWMQNVGAHVXSPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18581 SMILE CN(C)S(=O)(=O)n1cnc(n1)S(=O)(=O)n1c(C)c(Br)c2ccc(F)cc12 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-22 +C18581 InChI InChI=1S/C13H13BrFN5O4S2/c1-8-12(14)10-5-4-9(15)6-11(10)20(8)25(21,22)13-16-7-19(17-13)26(23,24)18(2)3/h4-7H,1-3H3 C13H13BrFN5O4S2 0 Marvin 26.1 7 2026-09-22 +C18581 InChIKey BREATYVWRHIPIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18582 SMILE CCC(C)Nc1c(cc(cc1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O C14H21N3O4 0 Marvin 26.1 7 2026-09-22 +C18582 InChI InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 C14H21N3O4 0 Marvin 26.1 7 2026-09-22 +C18582 InChIKey SPNQRCTZKIBOAX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18583 SMILE COc1ccc(cc1OC)C(=C\C(=O)N1CCOCC1)\c1ccc(Cl)cc1 C21H22ClNO4 0 Marvin 26.1 7 2026-09-22 +C18583 InChI InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ C21H22ClNO4 0 Marvin 26.1 7 2026-09-22 +C18583 InChIKey QNBTYORWCCMPQP-NBVRZTHBSA-N Marvin 26.1 7 2026-09-22 +C18584 SMILE NC1=C(Cl)C(=O)c2ccccc2C1=O C10H6ClNO2 0 Marvin 26.1 7 2026-09-22 +C18584 InChI InChI=1S/C10H6ClNO2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H,12H2 C10H6ClNO2 0 Marvin 26.1 7 2026-09-22 +C18584 InChIKey OBLNWSCLAYSJJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18585 SMILE C[N+](C)(C)CCCl C5H13ClN 1 Marvin 26.1 7 2026-09-22 +C18585 InChI InChI=1S/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+1 C5H13ClN 1 Marvin 26.1 7 2026-09-22 +C18585 InChIKey JUZXDNPBRPUIOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18586 SMILE [Ca++].[O-]C=O.[O-]C=O C2H2CaO4 0 Marvin 26.1 7 2026-09-22 +C18586 InChI InChI=1S/2CH2O2.Ca/c2*2-1-3;/h2*1H,(H,2,3);/q;;+2/p-2 C2H2CaO4 0 Marvin 26.1 7 2026-09-22 +C18586 InChIKey CBOCVOKPQGJKKJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18587 SMILE CN=C=S C2H3NS 0 Marvin 26.1 7 2026-09-22 +C18587 InChI InChI=1S/C2H3NS/c1-3-2-4/h1H3 C2H3NS 0 Marvin 26.1 7 2026-09-22 +C18587 InChIKey LGDSHSYDSCRFAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18588 SMILE [Na+].[O-]C(=O)CF C2H2FNaO2 0 Marvin 26.1 7 2026-09-22 +C18588 InChI InChI=1S/C2H3FO2.Na/c3-1-2(4)5;/h1H2,(H,4,5);/q;+1/p-1 C2H2FNaO2 0 Marvin 26.1 7 2026-09-22 +C18588 InChIKey JGFYQVQAXANWJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18589 SMILE COc1ccc(cc1NN=C([O-])OC(C)C)-c1ccccc1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-22 +C18589 InChI InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)/p-1 C17H19N2O3 -1 Marvin 26.1 7 2026-09-22 +C18589 InChIKey VHLKTXFWDRXILV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18590 SMILE CC1=NN=C([O-])N(C1)\N=C\c1cccnc1 C10H10N5O -1 Marvin 26.1 7 2026-09-22 +C18590 InChI InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/p-1/b12-6+ C10H10N5O -1 Marvin 26.1 7 2026-09-22 +C18590 InChIKey QHMTXANCGGJZRX-WUXMJOGZSA-M Marvin 26.1 7 2026-09-22 +C18591 SMILE CC1(OC(=O)N(Nc2ccccc2)C1=O)c1cccc(Oc2ccccc2)c1 C22H18N2O4 0 Marvin 26.1 7 2026-09-22 +C18591 InChI InChI=1S/C22H18N2O4/c1-22(16-9-8-14-19(15-16)27-18-12-6-3-7-13-18)20(25)24(21(26)28-22)23-17-10-4-2-5-11-17/h2-15,23H,1H3 C22H18N2O4 0 Marvin 26.1 7 2026-09-22 +C18591 InChIKey IUNUPHVWZMSNAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18592 SMILE CC(C)=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(Cl)cc1F C17H17ClFNO4 0 Marvin 26.1 7 2026-09-22 +C18592 InChI InChI=1S/C17H17ClFNO4/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10/h7-8,10H,3-6H2,1-2H3 C17H17ClFNO4 0 Marvin 26.1 7 2026-09-22 +C18592 InChIKey JZPKLLLUDLHCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18593 SMILE CC1(CCCCC1)C([O-])=[NH+]c1ccc(O)c(Cl)c1Cl C14H17Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18593 InChI InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19) C14H17Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C18593 InChIKey VDLGAVXLJYLFDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18594 SMILE [Na+].CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O C10H11N2NaO3S 0 Marvin 26.1 7 2026-09-22 +C18594 InChI InChI=1S/C10H12N2O3S.Na/c1-7(2)12-10(13)8-5-3-4-6-9(8)11-16(12,14)15;/h3-7H,1-2H3,(H,11,13);/q;+1/p-1 C10H11N2NaO3S 0 Marvin 26.1 7 2026-09-22 +C18594 InChIKey NCLRGQCNIDLTDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18595 SMILE CO\C=C(\C(=O)OC)c1ccccc1COc1cc(nc(OC(C)C)n1)C(F)(F)F C20H21F3N2O5 0 Marvin 26.1 7 2026-09-22 +C18595 InChI 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2026-09-22 +C18604 InChI InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17) C12H10ClN3O 0 Marvin 26.1 7 2026-09-22 +C18604 InChIKey GPXLRLUVLMHHIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18605 SMILE CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1 C20H19NO3 0 Marvin 26.1 7 2026-09-22 +C18605 InChI InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 C20H19NO3 0 Marvin 26.1 7 2026-09-22 +C18605 InChIKey NHDHVHZZCFYRSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18606 SMILE [K+].OC([O-])=O CHKO3 0 Marvin 26.1 7 2026-09-22 +C18606 InChI InChI=1S/CH2O3.K/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1 CHKO3 0 Marvin 26.1 7 2026-09-22 +C18606 InChIKey TYJJADVDDVDEDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18607 SMILE CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1 C20H20FNO4 0 Marvin 26.1 7 2026-09-22 +C18607 InChI InChI=1S/C20H20FNO4/c1-3-4-11-24-20(23)14(2)25-16-6-8-17(9-7-16)26-19-10-5-15(13-22)12-18(19)21/h5-10,12,14H,3-4,11H2,1-2H3/t14-/m1/s1 C20H20FNO4 0 Marvin 26.1 7 2026-09-22 +C18607 InChIKey TYIYMOAHACZAMQ-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +C18608 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C18608 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C18608 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +C18609 SMILE CCSC(C)CC1CC([O-])=C(\C(CC)=N\OC\C=C\Cl)C(=O)C1 C17H25ClNO3S -1 Marvin 26.1 7 2026-09-22 +C18609 InChI InChI=1S/C17H26ClNO3S/c1-4-14(19-22-8-6-7-18)17-15(20)10-13(11-16(17)21)9-12(3)23-5-2/h6-7,12-13,20H,4-5,8-11H2,1-3H3/p-1/b7-6+,19-14+ C17H25ClNO3S -1 Marvin 26.1 7 2026-09-22 +C18609 InChIKey SILSDTWXNBZOGF-KUZBFYBWSA-M Marvin 26.1 7 2026-09-22 +C18610 SMILE [NH4+].CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H63NO16 -2 Marvin 26.1 7 2026-09-22 +C18610 InChI InChI=1S/C42H62O16.H3N/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3/p-2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 C42H63NO16 -2 Marvin 26.1 7 2026-09-22 +C18610 InChIKey ILRKKHJEINIICQ-OOFFSTKBSA-L Marvin 26.1 7 2026-09-22 +C18611 SMILE Clc1c2COC(=O)c2c(Cl)c(Cl)c1Cl C8H2Cl4O2 0 Marvin 26.1 7 2026-09-22 +C18611 InChI InChI=1S/C8H2Cl4O2/c9-4-2-1-14-8(13)3(2)5(10)7(12)6(4)11/h1H2 C8H2Cl4O2 0 Marvin 26.1 7 2026-09-22 +C18611 InChIKey NMWKWBPNKPGATC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18613 SMILE CN(CC#C)c1c(cnn1-c1nn2CCCCc2c1Cl)C#N C15H15ClN6 0 Marvin 26.1 7 2026-09-22 +C18613 InChI InChI=1S/C15H15ClN6/c1-3-7-20(2)15-11(9-17)10-18-22(15)14-13(16)12-6-4-5-8-21(12)19-14/h1,10H,4-8H2,2H3 C15H15ClN6 0 Marvin 26.1 7 2026-09-22 +C18613 InChIKey IHHMUBRVTJMLQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18614 SMILE CC(C)(C)N1N=CC(SCc2ccc(cc2)C(C)(C)C)=C(Cl)C1=O C19H25ClN2OS 0 Marvin 26.1 7 2026-09-22 +C18614 InChI InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 C19H25ClN2OS 0 Marvin 26.1 7 2026-09-22 +C18614 InChIKey DWFZBUWUXWZWKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18615 SMILE [O-]C(=NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc1Cl C15H9ClF3N2O3 -1 Marvin 26.1 7 2026-09-22 +C18615 InChI InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)/p-1 C15H9ClF3N2O3 -1 Marvin 26.1 7 2026-09-22 +C18615 InChIKey XAIPTRIXGHTTNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18616 SMILE CO[C@H](C([O-])=O)C(=O)S[*] C4H4O4RS -1 Marvin 26.1 7 2026-09-22 +C18617 SMILE O[C@H](C([O-])=O)C(=O)S[*] C3H2O4RS -1 Marvin 26.1 7 2026-09-22 +C18618 SMILE [NH3+][C@@H](C([O-])=O)C(=O)S[*] C3H4NO3RS 0 Marvin 26.1 7 2026-09-22 +C18619 SMILE CN(C)c1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +C18619 InChI InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +C18619 InChIKey USEYFCOAPFGKLX-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +C18620 SMILE Oc1cccnc1C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +C18620 InChI InChI=1S/C6H5NO3/c8-4-2-1-3-7-5(4)6(9)10/h1-3,8H,(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +C18620 InChIKey BRARRAHGNDUELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18621 SMILE Oc1cc2ccccc2nc1C([O-])=O C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C18621 InChI InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +C18621 InChIKey WHKZBVQIMVUGIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18622 SMILE [NH3+][C@@H](CCc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C18622 InChI InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C18622 InChIKey LOOZZTFGSTZNRX-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +C18623 SMILE [NH3+][C@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C18623 InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m0/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C18623 InChIKey ZGUNAGUHMKGQNY-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C18624 SMILE [O-]C(=O)c1cnc2ccccc2n1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C18624 InChI InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-22 +C18624 InChIKey UPUZGXILYFKSGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18625 SMILE [O-]C(=O)c1ccc(cc1)[N+]([O-])=O C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +C18625 InChI InChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1 C7H4NO4 -1 Marvin 26.1 7 2026-09-22 +C18625 InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18626 SMILE COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C C15H21NO4 0 Marvin 26.1 7 2026-09-22 +C18626 InChI InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m1/s1 C15H21NO4 0 Marvin 26.1 7 2026-09-22 +C18626 InChIKey ZQEIXNIJLIKNTD-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +C18627 SMILE ClC\C=C\Cl C3H4Cl2 0 Marvin 26.1 7 2026-09-22 +C18627 InChI InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2/b2-1+ C3H4Cl2 0 Marvin 26.1 7 2026-09-22 +C18627 InChIKey UOORRWUZONOOLO-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +C18628 SMILE CC1NC(C)N(CCN2C(C)NC(C)SC2=S)C(=S)S1 C12H22N4S4 0 Marvin 26.1 7 2026-09-22 +C18628 InChI InChI=1S/C12H22N4S4/c1-7-13-9(3)19-11(17)15(7)5-6-16-8(2)14-10(4)20-12(16)18/h7-10,13-14H,5-6H2,1-4H3 C12H22N4S4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C21H18O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,12,16,22-23,26,28H,7H2,1-2H3/t12-,16-,21-/m0/s1 C21H18O8 0 Marvin 26.1 7 2026-09-22 +C18631 InChIKey WCKNDRCJQZCZLO-SAZGQGMLSA-N Marvin 26.1 7 2026-09-22 +C18632 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4c(O)ccc(O)c4C(=O)c3c(O)c2[C@@H](O)C[C@]1(C)O C21H18O9 0 Marvin 26.1 7 2026-09-22 +C18632 InChI InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 C21H18O9 0 Marvin 26.1 7 2026-09-22 +C18632 InChIKey ZBSRQGXAWDQXFX-VQDICGIKSA-N Marvin 26.1 7 2026-09-22 +C18633 SMILE CO[C@H]1[C@H](C)O[C@@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)OC)c3cc4C(=O)c5c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)[NH+](C)C)c6cc(O)c5C(=O)c4c(O)c23)[C@H](OC)[C@]1(C)OC C39H50NO16 1 Marvin 26.1 7 2026-09-22 +C18633 InChI InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/p+1/t14-,19-,24-,25-,29-,31+,32-,33-,35+,36-,37-,38+,39+/m0/s1 C39H50NO16 1 Marvin 26.1 7 2026-09-22 +C18633 InChIKey KGTDRFCXGRULNK-JYOBTZKQSA-O Marvin 26.1 7 2026-09-22 +C18634 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C30H36NO10 1 Marvin 26.1 7 2026-09-22 +C18634 InChI InChI=1S/C30H35NO10/c1-6-30(38)12-19(41-20-11-17(31(3)4)25(33)13(2)40-20)22-15(24(30)29(37)39-5)10-16-23(28(22)36)27(35)21-14(26(16)34)8-7-9-18(21)32/h7-10,13,17,19-20,24-25,32-33,36,38H,6,11-12H2,1-5H3/p+1/t13-,17-,19-,20-,24-,25+,30+/m0/s1 C30H36NO10 1 Marvin 26.1 7 2026-09-22 +C18634 InChIKey LJZPVWKMAYDYAS-QKKPTTNWSA-O Marvin 26.1 7 2026-09-22 +C18635 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C36H46NO13 1 Marvin 26.1 7 2026-09-22 +C18635 InChI InChI=1S/C36H45NO13/c1-7-36(45)14-23(49-24-12-20(37(4)5)34(16(3)48-24)50-25-13-22(39)30(40)15(2)47-25)27-18(29(36)35(44)46-6)11-19-28(33(27)43)32(42)26-17(31(19)41)9-8-10-21(26)38/h8-11,15-16,20,22-25,29-30,34,38-40,43,45H,7,12-14H2,1-6H3/p+1/t15-,16-,20-,22-,23-,24-,25-,29-,30+,34+,36+/m0/s1 C36H46NO13 1 Marvin 26.1 7 2026-09-22 +C18635 InChIKey DNZPQXXGAMXDHH-FCNQEGBTSA-O Marvin 26.1 7 2026-09-22 +C18636 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18636 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +C18636 InChIKey GLUZBIYLBPDBPE-QUTCXQLSSA-K Marvin 26.1 7 2026-09-22 +C18637 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-22 +C18637 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-22 +C18637 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-22 +C18638 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H54NO15 1 Marvin 26.1 7 2026-09-22 +C18638 InChI InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H54NO15 1 Marvin 26.1 7 2026-09-22 +C18638 InChIKey USZYSDMBJDPRIF-SVEJIMAYSA-O Marvin 26.1 7 2026-09-22 +C18639 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-22 +C18639 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-22 +C18639 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-22 +C18640 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C30H36NO11 1 Marvin 26.1 7 2026-09-22 +C18640 InChI InChI=1S/C30H35NO11/c1-6-30(39)11-16(42-17-10-14(31(3)4)24(33)12(2)41-17)19-20(23(30)29(38)40-5)28(37)21-22(27(19)36)26(35)18-13(25(21)34)8-7-9-15(18)32/h7-9,12,14,16-17,23-24,32-33,36-37,39H,6,10-11H2,1-5H3/p+1/t12-,14-,16-,17-,23-,24+,30+/m0/s1 C30H36NO11 1 Marvin 26.1 7 2026-09-22 +C18640 InChIKey CVACSAHKWDLUII-DTNVTZSYSA-O Marvin 26.1 7 2026-09-22 +C18641 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C29H33NO11 0 Marvin 26.1 7 2026-09-22 +C18641 InChI InChI=1S/C29H33NO11/c1-5-29(39)10-15(41-16-9-13(30(3)4)23(32)11(2)40-16)18-19(22(29)28(37)38)27(36)20-21(26(18)35)25(34)17-12(24(20)33)7-6-8-14(17)31/h6-8,11,13,15-16,22-23,31-32,35-36,39H,5,9-10H2,1-4H3,(H,37,38)/t11-,13-,15-,16-,22-,23+,29+/m0/s1 C29H33NO11 0 Marvin 26.1 7 2026-09-22 +C18641 InChIKey SDXUZQDREOXYJX-FUXNZPHBSA-N Marvin 26.1 7 2026-09-22 +C18642 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1O C28H34NO10 1 Marvin 26.1 7 2026-09-22 +C18642 InChI InChI=1S/C28H33NO10/c1-5-28(37)10-15(39-16-9-13(29(3)4)22(31)11(2)38-16)18-21(27(28)36)26(35)19-20(25(18)34)24(33)17-12(23(19)32)7-6-8-14(17)30/h6-8,11,13,15-16,22,27,30-31,34-37H,5,9-10H2,1-4H3/p+1/t11-,13-,15-,16-,22+,27+,28+/m0/s1 C28H34NO10 1 Marvin 26.1 7 2026-09-22 +C18642 InChIKey HINUXGZHCXYZMB-DJNFHWKQSA-O Marvin 26.1 7 2026-09-22 +C18643 SMILE C[C@@H]1O[C@@H](C[C@@H]([C@@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18643 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12-,13+,14+,15+,16+/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C18643 InChIKey XPIWJCQKSXFPJI-WYVHVMBXSA-L Marvin 26.1 7 2026-09-22 +C18644 SMILE CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-22 +C18644 InChI InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 C12H16N3O3PS2 0 Marvin 26.1 7 2026-09-22 +C18644 InChIKey RQVGAIADHNPSME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18645 SMILE CSC(C)C(\C)=N\OC([O-])=NC C7H13N2O2S -1 Marvin 26.1 7 2026-09-22 +C18645 InChI 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Marvin 26.1 7 2026-09-22 +C18700 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C C9H18N5S 1 Marvin 26.1 7 2026-09-22 +C18700 InChI InChI=1S/C9H16N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H-,10,11,12,13,14)/q-1/p+2 C9H18N5S 1 Marvin 26.1 7 2026-09-22 +C18700 InChIKey DYVTYEUPRJNVQU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C18701 SMILE Clc1ccc(c(Cl)c1)C1(Cn2cncn2)OCCO1 C12H11Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C18701 InChI InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 C12H11Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +C18701 InChIKey AKNQMEBLVAMSNZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18702 SMILE COP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12 C9H10ClN2O5PS 0 Marvin 26.1 7 2026-09-22 +C18702 InChI InChI=1S/C9H10ClN2O5PS/c1-15-18(14,16-2)19-5-12-8-7(17-9(12)13)3-6(10)4-11-8/h3-4H,5H2,1-2H3 C9H10ClN2O5PS 0 Marvin 26.1 7 2026-09-22 +C18702 InChIKey VNKBTWQZTQIWDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18703 SMILE 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26.1 7 2026-09-22 +C18710 InChIKey UAMBJRMXUKZHCK-PRUFDSPOSA-M Marvin 26.1 7 2026-09-22 +C18711 SMILE CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)C(=O)[C@@H](O)C(C)=O C52H74O24 0 Marvin 26.1 7 2026-09-22 +C18711 InChI InChI=1S/C52H74O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,20-24,27-28,30-37,41-45,49-51,54-61,64-65H,11,13-17H2,1-9H3/t20-,21-,22-,23-,24-,27+,28-,30-,31-,32-,33+,34+,35+,36+,37+,41+,42-,43-,44-,45+,49+,50+,51-,52+/m1/s1 C52H74O24 0 Marvin 26.1 7 2026-09-22 +C18711 InChIKey GXBYLUZTDNFHPE-HBTOKZPTSA-N Marvin 26.1 7 2026-09-22 +C18712 SMILE O.O.[Cu++] H4CuO2 2 Marvin 26.1 7 2026-09-22 +C18712 InChI InChI=1S/Cu.2H2O/h;2*1H2/q+2;; H4CuO2 2 Marvin 26.1 7 2026-09-22 +C18712 InChIKey JJLJMEJHUUYSSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18713 SMILE [Cu++].[O-]S([O-])(=O)=O CuO4S 0 Marvin 26.1 7 2026-09-22 +C18713 InChI InChI=1S/Cu.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 CuO4S 0 Marvin 26.1 7 2026-09-22 +C18713 InChIKey ARUVKPQLZAKDPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18714 SMILE O.[Cu+].[Cu+] H2Cu2O 2 Marvin 26.1 7 2026-09-22 +C18714 InChI InChI=1S/2Cu.H2O/h;;1H2/q2*+1; H2Cu2O 2 Marvin 26.1 7 2026-09-22 +C18714 InChIKey CADAWHGNDIDIBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18715 SMILE CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18715 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20-/m1/s1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18715 InChIKey KAATUXNTWXVJKI-WSTZPKSXSA-N Marvin 26.1 7 2026-09-22 +C18716 SMILE CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C([O-])=O C15H11Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C18716 InChI InChI=1S/C15H12Cl2O4/c1-9(15(18)19)20-11-3-5-12(6-4-11)21-14-7-2-10(16)8-13(14)17/h2-9H,1H3,(H,18,19)/p-1 C15H11Cl2O4 -1 Marvin 26.1 7 2026-09-22 +C18716 InChIKey OOLBCHYXZDXLDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18717 SMILE Cn1c(cc(-c2ccccc2)[n+]1C)-c1ccccc1 C17H17N2 1 Marvin 26.1 7 2026-09-22 +C18717 InChI InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1 C17H17N2 1 Marvin 26.1 7 2026-09-22 +C18717 InChIKey LBGPXIPGGRQBJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18718 SMILE COCCN(C(=O)CCl)c1c(C)cccc1C C13H18ClNO2 0 Marvin 26.1 7 2026-09-22 +C18718 InChI InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 C13H18ClNO2 0 Marvin 26.1 7 2026-09-22 +C18718 InChIKey SCCDDNKJYDZXMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18719 SMILE CC1=C(C)S(=O)(=O)CCS1(=O)=O C6H10O4S2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H17NO/c1-17(2)16(18)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,1-2H3 C16H17NO 0 Marvin 26.1 7 2026-09-22 +C18722 InChIKey QAHFOPIILNICLA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18723 SMILE CC([O-])=O.CCCCCCCCCCCCNC(N)=[NH2+] C15H33N3O2 0 Marvin 26.1 7 2026-09-22 +C18723 InChI InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4) C15H33N3O2 0 Marvin 26.1 7 2026-09-22 +C18723 InChIKey YIKWKLYQRFRGPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18724 SMILE [Na+].[Na+].[O-]C(=O)C1C2CCC(O2)C1C([O-])=O C8H8Na2O5 0 Marvin 26.1 7 2026-09-22 +C18724 InChI InChI=1S/C8H10O5.2Na/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12;;/h3-6H,1-2H2,(H,9,10)(H,11,12);;/q;2*+1/p-2 C8H8Na2O5 0 Marvin 26.1 7 2026-09-22 +C18724 InChIKey XRHVZWWRFMCBAZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18725 SMILE CCOP(=S)(OCC)SCSP(=S)(OCC)OCC C9H22O4P2S4 0 Marvin 26.1 7 2026-09-22 +C18725 InChI InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 C9H22O4P2S4 0 Marvin 26.1 7 2026-09-22 +C18725 InChIKey RIZMRRKBZQXFOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18726 SMILE CC(C[NH+]1CCCCC1)Cc1ccc(cc1)C(C)(C)C C19H32N 1 Marvin 26.1 7 2026-09-22 +C18726 InChI InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3/p+1 C19H32N 1 Marvin 26.1 7 2026-09-22 +C18726 InChIKey MGNFYQILYYYUBS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18727 SMILE CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1 C20H22N2O 0 Marvin 26.1 7 2026-09-22 +C18727 InChI InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 C20H22N2O 0 Marvin 26.1 7 2026-09-22 +C18727 InChIKey DMYHGDXADUDKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18728 SMILE [SnH3+].CC([O-])=O.[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C20H21O2Sn 0 Marvin 26.1 7 2026-09-22 +C18728 InChI InChI=1S/3C6H5.C2H4O2.Sn.3H/c3*1-2-4-6-5-3-1;1-2(3)4;;;;/h3*1-5H;1H3,(H,3,4);;;;/q;;;;+1;;;/p-1 C20H21O2Sn 0 Marvin 26.1 7 2026-09-22 +C18728 InChIKey MIGKYGYAZOKFKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18729 SMILE O.[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C18H20OSn 1 Marvin 26.1 7 2026-09-22 +C18729 InChI InChI=1S/3C6H5.H2O.Sn.3H/c3*1-2-4-6-5-3-1;;;;;/h3*1-5H;1H2;;;;/q;;;;+1;;; C18H20OSn 1 Marvin 26.1 7 2026-09-22 +C18729 InChIKey NEMWKJDHCBHVMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18730 SMILE CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C12H13ClF3N3O4 0 Marvin 26.1 7 2026-09-22 +C18730 InChI InChI=1S/C12H13ClF3N3O4/c1-2-4-17(5-3-13)11-9(18(20)21)6-8(12(14,15)16)7-10(11)19(22)23/h6-7H,2-5H2,1H3 C12H13ClF3N3O4 0 Marvin 26.1 7 2026-09-22 +C18730 InChIKey MNFMIVVPXOGUMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18731 SMILE CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1 C14H13F4N3O2S 0 Marvin 26.1 7 2026-09-22 +C18731 InChI InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3 C14H13F4N3O2S 0 Marvin 26.1 7 2026-09-22 +C18731 InChIKey IANUJLZYFUDJIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18732 SMILE [O-]C(=O)COC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C16H8ClF3NO7 -1 Marvin 26.1 7 2026-09-22 +C18732 InChI InChI=1S/C16H9ClF3NO7/c17-11-5-8(16(18,19)20)1-4-13(11)28-9-2-3-12(21(25)26)10(6-9)15(24)27-7-14(22)23/h1-6H,7H2,(H,22,23)/p-1 C16H8ClF3NO7 -1 Marvin 26.1 7 2026-09-22 +C18732 InChIKey DHAHEVIQIYRFRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18733 SMILE C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 C16H15F2N3Si 0 Marvin 26.1 7 2026-09-22 +C18733 InChI InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 C16H15F2N3Si 0 Marvin 26.1 7 2026-09-22 +C18733 InChIKey FQKUGOMFVDPBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18734 SMILE OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F C16H13F2N3O 0 Marvin 26.1 7 2026-09-22 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InChIKey QBEXFUOWUYCXNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18741 SMILE CCSC(=O)COc1ccc(Cl)cc1C C11H13ClO2S 0 Marvin 26.1 7 2026-09-22 +C18741 InChI InChI=1S/C11H13ClO2S/c1-3-15-11(13)7-14-10-5-4-9(12)6-8(10)2/h4-6H,3,7H2,1-2H3 C11H13ClO2S 0 Marvin 26.1 7 2026-09-22 +C18741 InChIKey AZFKQCNGMSSWDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18742 SMILE CC(Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C18742 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C18742 InChIKey WNTGYJSOUMFZEP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18743 SMILE CC([O-])=[NH+]c1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C C11H12F3N2O3S -1 Marvin 26.1 7 2026-09-22 +C18743 InChI InChI=1S/C11H12F3N2O3S/c1-6-4-7(2)10(5-9(6)15-8(3)17)16-20(18,19)11(12,13)14/h4-5H,1-3H3,(H,15,17)/q-1 C11H12F3N2O3S -1 Marvin 26.1 7 2026-09-22 +C18743 InChIKey RXHRQEINDBBYKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18744 SMILE CC1OC(C)OC(C)OC(C)O1 C8H16O4 0 Marvin 26.1 7 2026-09-22 +C18744 InChI InChI=1S/C8H16O4/c1-5-9-6(2)11-8(4)12-7(3)10-5/h5-8H,1-4H3 C8H16O4 0 Marvin 26.1 7 2026-09-22 +C18744 InChIKey GKKDCARASOJPNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18745 SMILE COC(=O)C(\C)=C\OP(=S)(OC)OC C7H13O5PS 0 Marvin 26.1 7 2026-09-22 +C18745 InChI InChI=1S/C7H13O5PS/c1-6(7(8)9-2)5-12-13(14,10-3)11-4/h5H,1-4H3/b6-5+ C7H13O5PS 0 Marvin 26.1 7 2026-09-22 +C18745 InChIKey NTAHCMPOMKHKEU-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +C18746 SMILE CN=C([O-])Sc1ccc(OS(C)(=O)=O)cc1 C9H10NO4S2 -1 Marvin 26.1 7 2026-09-22 +C18746 InChI InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)/p-1 C9H10NO4S2 -1 Marvin 26.1 7 2026-09-22 +C18746 InChIKey IXJOSTZEBSTPAG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18747 SMILE CN=C([O-])Oc1cccc(C)c1 C9H10NO2 -1 Marvin 26.1 7 2026-09-22 +C18747 InChI InChI=1S/C9H11NO2/c1-7-4-3-5-8(6-7)12-9(11)10-2/h3-6H,1-2H3,(H,10,11)/p-1 C9H10NO2 -1 Marvin 26.1 7 2026-09-22 +C18747 InChIKey VOEYXMAFNDNNED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18748 SMILE [Na+].[Na+].SC([S-])=NCCN=C(S)[S-] C4H6N2Na2S4 0 Marvin 26.1 7 2026-09-22 +C18748 InChI InChI=1S/C4H8N2S4.2Na/c7-3(8)5-1-2-6-4(9)10;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;/q;2*+1/p-2 C4H6N2Na2S4 0 Marvin 26.1 7 2026-09-22 +C18748 InChIKey UQJQVUOTMVCFHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18749 SMILE COP(=O)(OC)OC(Br)C(Cl)(Cl)Br C4H7Br2Cl2O4P 0 Marvin 26.1 7 2026-09-22 +C18749 InChI InChI=1S/C4H7Br2Cl2O4P/c1-10-13(9,11-2)12-3(5)4(6,7)8/h3H,1-2H3 C4H7Br2Cl2O4P 0 Marvin 26.1 7 2026-09-22 +C18749 InChIKey BUYMVQAILCEWRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18750 SMILE [O-]C(=O)COc1ccc2ccccc2c1 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +C18750 InChI InChI=1S/C12H10O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H,13,14)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +C18750 InChIKey RZCJYMOBWVJQGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18751 SMILE Clc1cccc(n1)C(Cl)(Cl)Cl C6H3Cl4N 0 Marvin 26.1 7 2026-09-22 +C18751 InChI 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InChI InChI=1S/C22H21ClN2O5/c1-14(22(26)28-13-18-3-2-10-27-18)29-16-5-7-17(8-6-16)30-21-12-24-20-11-15(23)4-9-19(20)25-21/h4-9,11-12,14,18H,2-3,10,13H2,1H3 C22H21ClN2O5 0 Marvin 26.1 7 2026-09-22 +C18764 InChIKey BBKDWPHJZANJGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18765 SMILE [Na+].O=[Cl-](=O)=O ClNaO3 0 Marvin 26.1 7 2026-09-22 +C18765 InChI InChI=1S/ClHO3.Na/c2-1(3)4;/h(H,2,3,4);/q;+1/p-1 ClNaO3 0 Marvin 26.1 7 2026-09-22 +C18765 InChIKey YZHUMGUJCQRKBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18766 SMILE CC[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C10H5F17NO2S -1 Marvin 26.1 7 2026-09-22 +C18766 InChI InChI=1S/C10H5F17NO2S/c1-2-28-31(29,30)10(26,27)8(21,22)6(17,18)4(13,14)3(11,12)5(15,16)7(19,20)9(23,24)25/h2H2,1H3/q-1 C10H5F17NO2S -1 Marvin 26.1 7 2026-09-22 +C18766 InChIKey GZYUVBCGSYCWQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18767 SMILE [O-]C(=O)c1c(Cl)ccc(Cl)c1Cl C7H2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +C18767 InChI 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COc1cc(Cl)nc(N=C([O-])NS(=O)(=O)c2ccccc2C([O-])=O)n1 C13H9ClN4O6S -2 Marvin 26.1 7 2026-09-22 +C18777 InChI InChI=1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)/p-2 C13H9ClN4O6S -2 Marvin 26.1 7 2026-09-22 +C18777 InChIKey RIUXZHMCCFLRBI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18778 SMILE C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)Oc1ccc(O)c2C(=O)C3=C([C@H](O)Cc4cc(C)cc(O)c34)C(=O)c12 C25H24O9 0 Marvin 26.1 7 2026-09-22 +C18778 InChI InChI=1S/C25H24O9/c1-9-5-11-7-14(28)20-22(18(11)13(27)6-9)25(32)19-12(26)3-4-16(21(19)24(20)31)34-17-8-15(29)23(30)10(2)33-17/h3-6,10,14-15,17,23,26-30H,7-8H2,1-2H3/t10-,14-,15-,17+,23-/m1/s1 C25H24O9 0 Marvin 26.1 7 2026-09-22 +C18778 InChIKey KFUXKXHMNCBEOS-XNZPQWAXSA-N Marvin 26.1 7 2026-09-22 +C18779 SMILE [O-]C(=O)c1nc(Cl)ccc1Cl C6H2Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C18779 InChI InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)/p-1 C6H2Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C18779 InChIKey HUBANNPOLNYSAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18780 SMILE CCSC(=O)N(CC)C1CCCCC1 C11H21NOS 0 Marvin 26.1 7 2026-09-22 +C18780 InChI InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3 C11H21NOS 0 Marvin 26.1 7 2026-09-22 +C18780 InChIKey DFCAFRGABIXSDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18781 SMILE CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1[NH+]=C([S-])NC(C)(C)C C23H32N2OS 0 Marvin 26.1 7 2026-09-22 +C18781 InChI InChI=1S/C23H32N2OS/c1-15(2)19-13-18(26-17-11-9-8-10-12-17)14-20(16(3)4)21(19)24-22(27)25-23(5,6)7/h8-16H,1-7H3,(H2,24,25,27) C23H32N2OS 0 Marvin 26.1 7 2026-09-22 +C18781 InChIKey WOWBFOBYOAGEEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18782 SMILE ClC(Cl)C(=O)N(CC=C)CC=C C8H11Cl2NO 0 Marvin 26.1 7 2026-09-22 +C18782 InChI InChI=1S/C8H11Cl2NO/c1-3-5-11(6-4-2)8(12)7(9)10/h3-4,7H,1-2,5-6H2 C8H11Cl2NO 0 Marvin 26.1 7 2026-09-22 +C18782 InChIKey YRMLFORXOOIJDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18783 SMILE CN(C)C([O-])=[NH+]c1ccc(N2N=C(OC2=O)C(C)(C)C)c(Cl)c1 C15H19ClN4O3 0 Marvin 26.1 7 2026-09-22 +C18783 InChI InChI=1S/C15H19ClN4O3/c1-15(2,3)12-18-20(14(22)23-12)11-7-6-9(8-10(11)16)17-13(21)19(4)5/h6-8H,1-5H3,(H,17,21) C15H19ClN4O3 0 Marvin 26.1 7 2026-09-22 +C18783 InChIKey DHWRNDJOGMTCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18784 SMILE CCCCc1c(C)nc(nc1O)N(C)C C11H19N3O 0 Marvin 26.1 7 2026-09-22 +C18784 InChI InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15) C11H19N3O 0 Marvin 26.1 7 2026-09-22 +C18784 InChIKey CJHXCRMKMMBYJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18785 SMILE CCN(CC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C11H13F3N4O4 0 Marvin 26.1 7 2026-09-22 +C18785 InChI InChI=1S/C11H13F3N4O4/c1-3-16(4-2)9-7(17(19)20)5-6(11(12,13)14)8(15)10(9)18(21)22/h5H,3-4,15H2,1-2H3 C11H13F3N4O4 0 Marvin 26.1 7 2026-09-22 +C18785 InChIKey OFDYMSKSGFSLLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18786 SMILE CC1C[NH+](CC(C)O1)C1CCCCCCCCCCC1 C18H36NO 1 Marvin 26.1 7 2026-09-22 +C18786 InChI InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3/p+1 C18H36NO 1 Marvin 26.1 7 2026-09-22 +C18786 InChIKey JMXKCYUTURMERF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18787 SMILE CC(C[NH+]1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C C20H34NO 1 Marvin 26.1 7 2026-09-22 +C18787 InChI InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/p+1/t15?,16-,17+ C20H34NO 1 Marvin 26.1 7 2026-09-22 +C18787 InChIKey RYAUSSKQMZRMAI-ALOPSCKCSA-O Marvin 26.1 7 2026-09-22 +C18788 SMILE C[C@@H](N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-22 +C18788 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1/t10-/m1/s1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-22 +C18788 InChIKey YQVMVCCFZCMYQB-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +C18789 SMILE CCOP([O-])(=O)C([O-])=N C3H6NO4P -2 Marvin 26.1 7 2026-09-22 +C18789 InChI InChI=1S/C3H8NO4P/c1-2-8-9(6,7)3(4)5/h2H2,1H3,(H2,4,5)(H,6,7)/p-2 C3H6NO4P -2 Marvin 26.1 7 2026-09-22 +C18789 InChIKey UCHDFLNGIZUADY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18790 SMILE CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-22 +C18790 InChI InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1 C26H22ClF3N2O3 0 Marvin 26.1 7 2026-09-22 +C18790 InChIKey INISTDXBRIBGOC-XMMISQBUSA-N Marvin 26.1 7 2026-09-22 +C18791 SMILE CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1 C18H19ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18791 InChI InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22) C18H19ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18791 InChIKey CNKHSLKYRMDDNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18792 SMILE CN(C([O-])=[NH+]C(C)(C)c1ccccc1)c1ccccc1 C17H20N2O 0 Marvin 26.1 7 2026-09-22 +C18792 InChI InChI=1S/C17H20N2O/c1-17(2,14-10-6-4-7-11-14)18-16(20)19(3)15-12-8-5-9-13-15/h4-13H,1-3H3,(H,18,20) C17H20N2O 0 Marvin 26.1 7 2026-09-22 +C18792 InChIKey FMINYZXVCTYSNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18793 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +C18793 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +C18793 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18794 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18794 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C18794 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18795 SMILE CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O C17H25NO2 0 Marvin 26.1 7 2026-09-22 +C18795 InChI InChI=1S/C17H25NO2/c1-3-5-6-11(4-2)10-18-16(19)14-12-7-8-13(9-12)15(14)17(18)20/h7-8,11-15H,3-6,9-10H2,1-2H3 C17H25NO2 0 Marvin 26.1 7 2026-09-22 +C18795 InChIKey WLLGXSLBOPFWQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18796 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +C18796 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-22 +C18796 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +C18797 SMILE OC([*])([*])C#N C2HNOR2 0 Marvin 26.1 7 2026-09-22 +C18798 SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=NC(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-22 +C18798 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19?,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-22 +C18798 InChIKey CDZYMIMBOQKLDJ-JBUMLGOFSA-J Marvin 26.1 7 2026-09-22 +C18799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C36H50N7O19P -4 Marvin 26.1 7 2026-09-22 +C18799 InChI InChI=1S/C36H54N7O19P/c1-15(26-16(2)39-31-27(43(26)3)33(54)42-36(37)41-31)38-18-6-4-17(5-7-18)12-20(44)28(50)21(45)13-59-35-30(52)29(51)23(61-35)14-60-63(57,58)62-22(9-11-25(48)49)32(53)40-19(34(55)56)8-10-24(46)47/h4-7,15-16,19-23,26,28-30,35,38,44-45,50-52H,8-14H2,1-3H3,(H9,37,39,40,41,42,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H50N7O19P -4 Marvin 26.1 7 2026-09-22 +C18799 InChIKey PQADQNOTYWOPEF-XVKAKHOPSA-J Marvin 26.1 7 2026-09-22 +C18800 SMILE Cc1cccc(C)c1N(C1CCOC1=O)C(=O)CCl C14H16ClNO3 0 Marvin 26.1 7 2026-09-22 +C18800 InChI InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3 C14H16ClNO3 0 Marvin 26.1 7 2026-09-22 +C18800 InChIKey OWDLFBLNMPCXSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18801 SMILE CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl C13H15Cl2N3 0 Marvin 26.1 7 2026-09-22 +C18801 InChI InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3 C13H15Cl2N3 0 Marvin 26.1 7 2026-09-22 +C18801 InChIKey WKBPZYKAUNRMKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18802 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2O C35H48N7O19P -4 Marvin 26.1 7 2026-09-22 +C18802 InChI InChI=1S/C35H52N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14-15,18-22,25,27-29,34,37,40,43-44,49-51H,7-13H2,1-2H3,(H9,36,38,39,41,42,45,46,47,48,52,53,54,55,56,57)/p-4/t14-,15+,18+,19+,20-,21+,22-,25+,27+,28-,29-,34+/m1/s1 C35H48N7O19P -4 Marvin 26.1 7 2026-09-22 +C18802 InChIKey MRUDMAUFRHOMKJ-HXBMNFMZSA-J Marvin 26.1 7 2026-09-22 +C18803 SMILE CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C18803 InChI InChI=1S/C19H23ClN2O2S/c1-2-3-4-5-6-10-13-25-19(23)24-16-14-17(20)21-22-18(16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3 C19H23ClN2O2S 0 Marvin 26.1 7 2026-09-22 +C18803 InChIKey JTZCTMAVMHRNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18804 SMILE CO\N=C(\Cc1cccnc1)c1ccc(Cl)cc1Cl C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18804 InChI InChI=1S/C14H12Cl2N2O/c1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h2-6,8-9H,7H2,1H3/b18-14- C14H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18804 InChIKey CKPCAYZTYMHQEX-JXAWBTAJSA-N Marvin 26.1 7 2026-09-22 +C18805 SMILE [Na+].COc1cc(OC)nc(Sc2cccc(Cl)c2C([O-])=O)n1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-22 +C18805 InChI InChI=1S/C13H11ClN2O4S.Na/c1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18;/h3-6H,1-2H3,(H,17,18);/q;+1/p-1 C13H10ClN2NaO4S 0 Marvin 26.1 7 2026-09-22 +C18805 InChIKey CNILNQMBAHKMFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18806 SMILE [O-]C(=O)c1c(Cl)ccc2cc(Cl)cnc12 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C18806 InChI InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)/p-1 C10H4Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C18806 InChIKey FFSSWMQPCJRCRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18807 SMILE CCOC(=O)OC1=C(C([O-])=N[C@@]11CC[C@@H](CC1)OC)c1cc(C)ccc1C C21H26NO5 -1 Marvin 26.1 7 2026-09-22 +C18807 InChI InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/p-1/t15-,21+ C21H26NO5 -1 Marvin 26.1 7 2026-09-22 +C18807 InChIKey CLSVJBIHYWPGQY-GGYDESQDSA-M Marvin 26.1 7 2026-09-22 +C18808 SMILE [Na+].[O-]C(=O)C(Cl)(Cl)Cl C2Cl3NaO2 0 Marvin 26.1 7 2026-09-22 +C18808 InChI InChI=1S/C2HCl3O2.Na/c3-2(4,5)1(6)7;/h(H,6,7);/q;+1/p-1 C2Cl3NaO2 0 Marvin 26.1 7 2026-09-22 +C18808 InChIKey SAQSTQBVENFSKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18809 SMILE COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-22 +C18809 InChI InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3 C16H20O6P2S3 0 Marvin 26.1 7 2026-09-22 +C18809 InChIKey WWJZWCUNLNYYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18810 SMILE CCN=C1[N-]C(NC(C)(C)C)=[NH+]C(Cl)=N1 C9H16ClN5 0 Marvin 26.1 7 2026-09-22 +C18810 InChI InChI=1S/C9H15ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H-,11,12,13,14,15)/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-22 +C18810 InChIKey BNFYOTNDSQIDAQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18811 SMILE CCN=C1N=C([N-]C(NC(C)(C)C)=[NH+]1)SC C10H19N5S 0 Marvin 26.1 7 2026-09-22 +C18811 InChI InChI=1S/C10H18N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H-,11,12,13,14,15)/q-1/p+1 C10H19N5S 0 Marvin 26.1 7 2026-09-22 +C18811 InChIKey KNGGFYWDJZXXQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18812 SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-22 +C18812 InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-22 +C18812 InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18813 SMILE CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-22 +C18813 InChI InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 C10H16Cl3NOS 0 Marvin 26.1 7 2026-09-22 +C18813 InChIKey MWBPRDONLNQCFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18814 SMILE CCN=C1[N-]C(=[NH+]C(Cl)=N1)N(CC)CC C9H16ClN5 0 Marvin 26.1 7 2026-09-22 +C18814 InChI InChI=1S/C9H15ClN5/c1-4-11-8-12-7(10)13-9(14-8)15(5-2)6-3/h4-6H2,1-3H3/q-1/p+1 C9H16ClN5 0 Marvin 26.1 7 2026-09-22 +C18814 InChIKey IUKVCQQAOFLVCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18815 SMILE CC1(C)CC\C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H20ClN3O 0 Marvin 26.1 7 2026-09-22 +C18815 InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9- 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InChI=1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3 C15H16F5NO2S2 0 Marvin 26.1 7 2026-09-22 +C18826 InChIKey YUBJPYNSGLJZPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18827 SMILE CCN(CC(C)=C)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H14F3N3O4 0 Marvin 26.1 7 2026-09-22 +C18827 InChI InChI=1S/C13H14F3N3O4/c1-4-17(7-8(2)3)12-10(18(20)21)5-9(13(14,15)16)6-11(12)19(22)23/h5-6H,2,4,7H2,1,3H3 C13H14F3N3O4 0 Marvin 26.1 7 2026-09-22 +C18827 InChIKey PTFJIKYUEPWBMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18828 SMILE CCCCC1=C(C)NC(N=C1[O-])=[NH+]CC C11H19N3O 0 Marvin 26.1 7 2026-09-22 +C18828 InChI InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15) C11H19N3O 0 Marvin 26.1 7 2026-09-22 +C18828 InChIKey BBXXLROWFHWFQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18829 SMILE CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C C13H18O5S 0 Marvin 26.1 7 2026-09-22 +C18829 InChI InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 C13H18O5S 0 Marvin 26.1 7 2026-09-22 +C18829 InChIKey IRCMYGHHKLLGHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18830 SMILE CCCCN(CCC(=O)OCC)C(C)=O C11H21NO3 0 Marvin 26.1 7 2026-09-22 +C18830 InChI InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 C11H21NO3 0 Marvin 26.1 7 2026-09-22 +C18830 InChIKey VZRKEAFHFMSHCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18831 SMILE CCOC(=O)c1nc(n(n1)-c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl C12H8Cl5N3O2 0 Marvin 26.1 7 2026-09-22 +C18831 InChI InChI=1S/C12H8Cl5N3O2/c1-2-22-10(21)9-18-11(12(15,16)17)20(19-9)8-4-3-6(13)5-7(8)14/h3-5H,2H2,1H3 C12H8Cl5N3O2 0 Marvin 26.1 7 2026-09-22 +C18831 InChIKey GMBRUAIJEFRHFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18832 SMILE Clc1cc(Cl)nc(n1)-c1ccccc1 C10H6Cl2N2 0 Marvin 26.1 7 2026-09-22 +C18832 InChI InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C10H6Cl2N2 0 Marvin 26.1 7 2026-09-22 +C18832 InChIKey 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CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@H]1OC C46H80N2O15 2 Marvin 26.1 7 2026-09-22 +C18844 InChI InChI=1S/C46H78N2O15/c1-13-35(50)60-34-24-36(51)56-27(3)17-15-14-16-18-33(61-37-20-19-32(47(8)9)28(4)57-37)26(2)23-31(21-22-49)42(43(34)55-12)63-45-40(52)39(48(10)11)41(29(5)59-45)62-38-25-46(7,54)44(53)30(6)58-38/h14-16,18,22,26-34,37-45,52-54H,13,17,19-21,23-25H2,1-12H3/p+2/b15-14+,18-16+/t26-,27-,28-,29-,30+,31+,32+,33+,34-,37+,38+,39-,40-,41-,42+,43+,44+,45+,46-/m1/s1 C46H80N2O15 2 Marvin 26.1 7 2026-09-22 +C18844 InChIKey HSZLKTCKAYXVBX-LYIMTGTFSA-P Marvin 26.1 7 2026-09-22 +C18845 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]2O[C@@H]2[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO12 1 Marvin 26.1 7 2026-09-22 +C18845 InChI InChI=1S/C37H61NO12/c1-11-27-24(18-45-37-35(44-10)34(43-9)30(41)23(6)47-37)33-28(49-33)14-13-26(39)20(3)16-21(4)32(19(2)12-15-29(40)48-27)50-36-31(42)25(38(7)8)17-22(5)46-36/h12-15,19-25,27-28,30-37,41-42H,11,16-18H2,1-10H3/p+1/b14-13+,15-12+/t19-,20+,21-,22+,23+,24+,25-,27+,28+,30+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO12 1 Marvin 26.1 7 2026-09-22 +C18845 InChIKey QABCJBNUVVMWAL-QBPANRIESA-O Marvin 26.1 7 2026-09-22 +C18846 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C37H62NO11 1 Marvin 26.1 7 2026-09-22 +C18846 InChI InChI=1S/C37H61NO11/c1-11-29-26(20-45-37-35(44-10)34(43-9)31(41)25(6)47-37)14-12-13-15-28(39)22(3)18-23(4)33(21(2)16-17-30(40)48-29)49-36-32(42)27(38(7)8)19-24(5)46-36/h12-17,21-27,29,31-37,41-42H,11,18-20H2,1-10H3/p+1/b14-12+,15-13+,17-16+/t21-,22+,23-,24+,25+,26+,27-,29+,31+,32+,33+,34+,35+,36-,37+/m0/s1 C37H62NO11 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H30O5/c1-12-8-6-7-9-17(21)13(2)10-14(3)20(24)15(4)18(22)11-19(23)25-16(12)5/h6-9,12-16,20,24H,10-11H2,1-5H3/b8-6+,9-7+/t12-,13+,14-,15-,16+,20-/m0/s1 C20H30O5 0 Marvin 26.1 7 2026-09-22 +C18848 InChIKey LCZVAZIKJSPLAY-GLVZILGKSA-N Marvin 26.1 7 2026-09-22 +C18849 SMILE CCN(Cc1c(F)cccc1Cl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-22 +C18849 InChI InChI=1S/C16H12ClF4N3O4/c1-2-22(8-10-11(17)4-3-5-12(10)18)15-13(23(25)26)6-9(16(19,20)21)7-14(15)24(27)28/h3-7H,2,8H2,1H3 C16H12ClF4N3O4 0 Marvin 26.1 7 2026-09-22 +C18849 InChIKey PWNAWOCHVWERAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18850 SMILE COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc1c(F)cccc1F C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-22 +C18850 InChI InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3 C12H8F3N5O3S 0 Marvin 26.1 7 2026-09-22 +C18850 InChIKey QZXATCCPQKOEIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18851 SMILE [Na+].COC1=NN(C([O-])=NS(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C C12H10F3N4NaO6S 0 Marvin 26.1 7 2026-09-22 +C18851 InChI InChI=1S/C12H11F3N4O6S.Na/c1-18-10(24-2)16-19(11(18)21)9(20)17-26(22,23)8-6-4-3-5-7(8)25-12(13,14)15;/h3-6H,1-2H3,(H,17,20);/q;+1/p-1 C12H10F3N4NaO6S 0 Marvin 26.1 7 2026-09-22 +C18851 InChIKey UOUXAYAIONPXDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18852 SMILE Cc1ccn2nc(nc2n1)S(=O)(=O)Nc1c(F)cccc1F C12H9F2N5O2S 0 Marvin 26.1 7 2026-09-22 +C18852 InChI InChI=1S/C12H9F2N5O2S/c1-7-5-6-19-11(15-7)16-12(17-19)22(20,21)18-10-8(13)3-2-4-9(10)14/h2-6,18H,1H3 C12H9F2N5O2S 0 Marvin 26.1 7 2026-09-22 +C18852 InChIKey RXCPQSJAVKGONC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18853 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +C18853 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +C18853 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18854 SMILE [O-]C(=O)C(F)(F)C(F)F C3HF4O2 -1 Marvin 26.1 7 2026-09-22 +C18854 InChI InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)/p-1 C3HF4O2 -1 Marvin 26.1 7 2026-09-22 +C18854 InChIKey PXRROZVNOOEPPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18855 SMILE [Na].COC(=O)c1ccc(nc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1)C(F)(F)F C15H13F3N5NaO7S -1 Marvin 26.1 7 2026-09-22 +C18855 InChI InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);;/p-1 C15H14F3N5NaO7S -1 Marvin 26.1 7 2026-09-22 +C18855 InChIKey NCHPMVGTNJBUGS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18856 SMILE OC1(C([O-])=O)c2ccccc2-c2ccccc12 C14H9O3 -1 Marvin 26.1 7 2026-09-22 +C18856 InChI InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)/p-1 C14H9O3 -1 Marvin 26.1 7 2026-09-22 +C18856 InChIKey GXAMYUGOODKVRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18857 SMILE CN1C=C(C(=O)C(=C1)c1cccc(c1)C(F)(F)F)c1ccccc1 C19H14F3NO 0 Marvin 26.1 7 2026-09-22 +C18857 InChI InChI=1S/C19H14F3NO/c1-23-11-16(13-6-3-2-4-7-13)18(24)17(12-23)14-8-5-9-15(10-14)19(20,21)22/h2-12H,1H3 C19H14F3NO 0 Marvin 26.1 7 2026-09-22 +C18857 InChIKey YWBVHLJPRPCRSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18858 SMILE Nc1c(Cl)c(F)nc(OCC([O-])=O)c1Cl C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-22 +C18858 InChI InChI=1S/C7H5Cl2FN2O3/c8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h1H2,(H2,11,12)(H,13,14)/p-1 C7H4Cl2FN2O3 -1 Marvin 26.1 7 2026-09-22 +C18858 InChIKey MEFQWPUMEMWTJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18859 SMILE [O-]C(=O)CSc1cc(\N=C2/SC(=O)N3CCCCN23)c(F)cc1Cl C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-22 +C18859 InChI InChI=1S/C14H13ClFN3O3S2/c15-8-5-9(16)10(6-11(8)23-7-12(20)21)17-13-18-3-1-2-4-19(18)14(22)24-13/h5-6H,1-4,7H2,(H,20,21)/p-1/b17-13- C14H12ClFN3O3S2 -1 Marvin 26.1 7 2026-09-22 +C18859 InChIKey XWROTTLWMHCFEC-LGMDPLHJSA-M Marvin 26.1 7 2026-09-22 +C18860 SMILE ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O C9H4Cl3NO2S 0 Marvin 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InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3 C10H22OS 0 Marvin 26.1 7 2026-09-22 +C18863 InChIKey KXPXKNBDCUOENF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18864 SMILE CC(C)C1(C)NC(=NC1=O)c1ncccc1C([O-])=O C13H14N3O3 -1 Marvin 26.1 7 2026-09-22 +C18864 InChI InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)/p-1 C13H14N3O3 -1 Marvin 26.1 7 2026-09-22 +C18864 InChIKey CLQMBPJKHLGMQK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18865 SMILE CCc1cnc(C2=NC(=O)C(C)(N2)C(C)C)c(c1)C([O-])=O C15H18N3O3 -1 Marvin 26.1 7 2026-09-22 +C18865 InChI InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)/p-1 C15H18N3O3 -1 Marvin 26.1 7 2026-09-22 +C18865 InChIKey XVOKUMIPKHGGTN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18866 SMILE CC(C)OC([O-])=N[C@@H](C(C)C)C([O-])=NC(C)c1ccc(C)cc1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-22 +C18866 InChI InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/p-2/t14?,16-/m0/s1 C18H26N2O3 -2 Marvin 26.1 7 2026-09-22 +C18866 InChIKey NWUWYYSKZYIQAE-WMCAAGNKSA-L Marvin 26.1 7 2026-09-22 +C18867 SMILE COc1cc(OC)n2nc(nc2n1)S(=O)(=O)Nc1c(Cl)ccc(C)c1Cl C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-22 +C18867 InChI InChI=1S/C14H13Cl2N5O4S/c1-7-4-5-8(15)12(11(7)16)20-26(22,23)14-18-13-17-9(24-2)6-10(25-3)21(13)19-14/h4-6,20H,1-3H3 C14H13Cl2N5O4S 0 Marvin 26.1 7 2026-09-22 +C18867 InChIKey VGHPMIFEKOFHHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18868 SMILE CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 C17H21NO2 0 Marvin 26.1 7 2026-09-22 +C18868 InChI InChI=1S/C17H21NO2/c1-4-18(5-2)17(19)13(3)20-16-12-8-10-14-9-6-7-11-15(14)16/h6-13H,4-5H2,1-3H3 C17H21NO2 0 Marvin 26.1 7 2026-09-22 +C18868 InChIKey WXZVAROIGSFCFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18869 SMILE [O-]C(=O)c1ccccc1C([O-])=[NH+]c1cccc2ccccc12 C18H12NO3 -1 Marvin 26.1 7 2026-09-22 +C18869 InChI InChI=1S/C18H13NO3/c20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h1-11H,(H,19,20)(H,21,22)/p-1 C18H12NO3 -1 Marvin 26.1 7 2026-09-22 +C18869 InChIKey JXTHEWSKYLZVJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18870 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[Se]SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-22 +C18870 InChI InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-22 +C18870 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +C18871 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-22 +C18871 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-22 +C18871 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +C18872 SMILE C[Se+](C)C C3H9Se 1 Marvin 26.1 7 2026-09-22 +C18872 InChI InChI=1S/C3H9Se/c1-4(2)3/h1-3H3/q+1 C3H9Se 1 Marvin 26.1 7 2026-09-22 +C18872 InChIKey BWJVPBNHAHLFAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18873 SMILE CC(C)OC(=O)c1cc(cc(c1)[N+]([O-])=O)C(=O)OC(C)C C14H17NO6 0 Marvin 26.1 7 2026-09-22 +C18873 InChI InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 C14H17NO6 0 Marvin 26.1 7 2026-09-22 +C18873 InChIKey VJAWBEFMCIINFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18874 SMILE CNC1=C(Cl)C(=O)N(N=C1)c1cccc(c1)C(F)(F)F C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-22 +C18874 InChI InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-22 +C18874 InChIKey NVGOPFQZYCNLDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18875 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-22 +C18875 InChI InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)/p-1 C17H8ClF8N2O4 -1 Marvin 26.1 7 2026-09-22 +C18875 InChIKey NJPPVKZQTLUDBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18876 SMILE [O-]C(N=C([O-])c1c(F)cccc1F)=[NH+]c1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(Cl)c1F C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-22 +C18876 InChI InChI=1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/p-1 C17H6Cl2F9N2O3 -1 Marvin 26.1 7 2026-09-22 +C18876 InChIKey YTYGAJLZOJPJGH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18877 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(N)(=O)=O)[N+]([O-])=O C12H18N4O6S 0 Marvin 26.1 7 2026-09-22 +C18877 InChI InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22) C12H18N4O6S 0 Marvin 26.1 7 2026-09-22 +C18877 InChIKey UNAHYJYOSSSJHH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18878 SMILE N#C\C(=N\OCC1OCCO1)c1ccccc1 C12H12N2O3 0 Marvin 26.1 7 2026-09-22 +C18878 InChI InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2/b14-11- C12H12N2O3 0 Marvin 26.1 7 2026-09-22 +C18878 InChIKey WFVUIONFJOAYPK-KAMYIIQDSA-N Marvin 26.1 7 2026-09-22 +C18879 SMILE [Cu++].Oc1cccc2cccnc12.Oc1cccc2cccnc12 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-22 +C18879 InChI InChI=1S/2C9H7NO.Cu/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;/h2*1-6,11H;/q;;+2 C18H14CuN2O2 2 Marvin 26.1 7 2026-09-22 +C18879 InChIKey YXLXNENXOJSQEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18880 SMILE CCCCOCCOCCOCc1cc2OCOc2cc1CCC C19H30O5 0 Marvin 26.1 7 2026-09-22 +C18880 InChI InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3 C19H30O5 0 Marvin 26.1 7 2026-09-22 +C18880 InChIKey FIPWRIJSWJWJAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18881 SMILE CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-22 +C18881 InChI InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3 C15H11ClF3NO4 0 Marvin 26.1 7 2026-09-22 +C18881 InChIKey OQMBBFQZGJFLBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18882 SMILE CCCC(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +C18882 InChI InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +C18882 InChIKey WGVWLKXZBUVUAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18883 SMILE [O-]C(NS(=O)(=O)c1ccccc1C([O-])=O)=Nc1nc(OC(F)F)cc(OC(F)F)n1 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-22 +C18883 InChI InChI=1S/C14H10F4N4O7S/c15-11(16)28-8-5-9(29-12(17)18)20-13(19-8)21-14(25)22-30(26,27)7-4-2-1-3-6(7)10(23)24/h1-5,11-12H,(H,23,24)(H2,19,20,21,22,25)/p-2 C14H8F4N4O7S -2 Marvin 26.1 7 2026-09-22 +C18883 InChIKey GPGLBXMQFQQXDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18884 SMILE CCCN(CCC)c1c(cc(c(N)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C13H17F3N4O4 0 Marvin 26.1 7 2026-09-22 +C18884 InChI InChI=1S/C13H17F3N4O4/c1-3-5-18(6-4-2)11-9(19(21)22)7-8(13(14,15)16)10(17)12(11)20(23)24/h7H,3-6,17H2,1-2H3 C13H17F3N4O4 0 Marvin 26.1 7 2026-09-22 +C18884 InChIKey RSVPPPHXAASNOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18885 SMILE CCCOC([O-])=NCCC[NH+](C)C C9H20N2O2 0 Marvin 26.1 7 2026-09-22 +C18885 InChI InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12) C9H20N2O2 0 Marvin 26.1 7 2026-09-22 +C18885 InChIKey WZZLDXDUQPOXNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18886 SMILE C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(=O)OCCON=C(C)C C22H22ClN3O5 0 Marvin 26.1 7 2026-09-22 +C18886 InChI InChI=1S/C22H22ClN3O5/c1-14(2)26-29-11-10-28-22(27)15(3)30-17-5-7-18(8-6-17)31-21-13-24-20-12-16(23)4-9-19(20)25-21/h4-9,12-13,15H,10-11H2,1-3H3/t15-/m1/s1 C22H22ClN3O5 0 Marvin 26.1 7 2026-09-22 +C18886 InChIKey FROBCXTULYFHEJ-OAHLLOKOSA-N Marvin 26.1 7 2026-09-22 +C18887 SMILE CC(C)OC([O-])=[NH+]c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +C18887 InChI InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-22 +C18887 InChIKey VXPLXMJHHKHSOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18888 SMILE OC(CN1NC=NC1=S)(Cc1ccccc1Cl)C1(Cl)CC1 C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-22 +C18888 InChI InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) C14H15Cl2N3OS 0 Marvin 26.1 7 2026-09-22 +C18888 InChIKey MNHVNIJQQRJYDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18889 SMILE COc1cc(OC)nc(N=C([O-])NS(=O)(=O)c2c(cnn2C)C([O-])=O)n1 C12H12N6O7S -2 Marvin 26.1 7 2026-09-22 +C18889 InChI InChI=1S/C12H14N6O7S/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21)/p-2 C12H12N6O7S -2 Marvin 26.1 7 2026-09-22 +C18889 InChIKey VXMNDQDDWDDKOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18890 SMILE CO\N=C(/C)c1cccc(Oc2nc(OC)cc(OC)n2)c1C([O-])=O C16H16N3O6 -1 Marvin 26.1 7 2026-09-22 +C18890 InChI InChI=1S/C16H17N3O6/c1-9(19-24-4)10-6-5-7-11(14(10)15(20)21)25-16-17-12(22-2)8-13(18-16)23-3/h5-8H,1-4H3,(H,20,21)/p-1/b19-9+ C16H16N3O6 -1 Marvin 26.1 7 2026-09-22 +C18890 InChIKey DEIKMOQTJBGGAX-DJKKODMXSA-M Marvin 26.1 7 2026-09-22 +C18891 SMILE Cc1cnc2c(C([O-])=O)c(Cl)ccc2c1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18891 InChI InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)/p-1 C11H7ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18891 InChIKey ALZOLUNSQWINIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18892 SMILE Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1 C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-22 +C18892 InChI InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H C15H8Cl2FNO 0 Marvin 26.1 7 2026-09-22 +C18892 InChIKey WRPIRSINYZBGPK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18893 SMILE C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C9H16NO5Se -1 Marvin 26.1 7 2026-09-22 +C18893 InChI InChI=1S/C9H17NO5Se/c1-4(12)10-6-8(14)7(13)5(3-11)15-9(6)16-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H16NO5Se -1 Marvin 26.1 7 2026-09-22 +C18893 InChIKey AZZZNYGPGINRNT-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-22 +C18894 SMILE CCO[C@@H]1[C@@H](OC)[C@H](C)O[C@@H](OC2C[C@H]3CC[C@H]4C5CC(=O)O[C@@H](CC)CCC[C@H](O[C@H]6CC[C@@H]([C@@H](C)O6)[NH+](C)C)[C@@H](C)C(=O)C5=C[C@H]4[C@@H]3C2)[C@@H]1OC C42H70NO10 1 Marvin 26.1 7 2026-09-22 +C18894 InChI InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/p+1/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 C42H70NO10 1 Marvin 26.1 7 2026-09-22 +C18894 InChIKey GOENIMGKWNZVDA-OAMCMWGQSA-O Marvin 26.1 7 2026-09-22 +C18895 SMILE Cc1cc(C)nc(N=C([O-])NS(=O)(=O)c2ccccc2C([O-])=O)n1 C14H12N4O5S -2 Marvin 26.1 7 2026-09-22 +C18895 InChI InChI=1S/C14H14N4O5S/c1-8-7-9(2)16-13(15-8)17-14(21)18-24(22,23)11-6-4-3-5-10(11)12(19)20/h3-7H,1-2H3,(H,19,20)(H2,15,16,17,18,21)/p-2 C14H12N4O5S -2 Marvin 26.1 7 2026-09-22 +C18895 InChIKey FZMKKCQHDROFNI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18896 SMILE CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C C15H23NO 0 Marvin 26.1 7 2026-09-22 +C18896 InChI InChI=1S/C15H23NO/c1-12(2)16(14(17)15(3,4)5)11-13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3 C15H23NO 0 Marvin 26.1 7 2026-09-22 +C18896 InChIKey RJKCKKDSSSRYCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18897 SMILE [O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4NO2 0 Marvin 26.1 7 2026-09-22 +C18897 InChI InChI=1S/C6HCl4NO2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H C6HCl4NO2 0 Marvin 26.1 7 2026-09-22 +C18897 InChIKey XQTLDIFVVHJORV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18898 SMILE CCC(C)N(C(C)CC)C(=O)SCc1ccccc1 C16H25NOS 0 Marvin 26.1 7 2026-09-22 +C18898 InChI InChI=1S/C16H25NOS/c1-5-13(3)17(14(4)6-2)16(18)19-12-15-10-8-7-9-11-15/h7-11,13-14H,5-6,12H2,1-4H3 C16H25NOS 0 Marvin 26.1 7 2026-09-22 +C18898 InChIKey PHSUVQBHRAWOQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18899 SMILE CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-22 +C18899 InChI InChI=1S/C10H13Cl2FN2O2S2/c1-8-4-6-9(7-5-8)15(18-10(11,12)13)19(16,17)14(2)3/h4-7H,1-3H3 C10H13Cl2FN2O2S2 0 Marvin 26.1 7 2026-09-22 +C18899 InChIKey HYVWIQDYBVKITD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18900 SMILE COc1nc(C)nc(n1)N(C)C([O-])=NS(=O)(=O)c1ccccc1C([O-])=O C14H13N5O6S -2 Marvin 26.1 7 2026-09-22 +C18900 InChI InChI=1S/C14H15N5O6S/c1-8-15-12(17-13(16-8)25-3)19(2)14(22)18-26(23,24)10-7-5-4-6-9(10)11(20)21/h4-7H,1-3H3,(H,18,22)(H,20,21)/p-2 C14H13N5O6S -2 Marvin 26.1 7 2026-09-22 +C18900 InChIKey BQZXUHDXIARLEO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18901 SMILE COC(=O)c1cccc(C)c1S(=O)(=O)NC([O-])=Nc1nc(OCC(F)(F)F)nc(n1)N(C)C C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-22 +C18901 InChI InChI=1S/C17H19F3N6O6S/c1-9-6-5-7-10(12(27)31-4)11(9)33(29,30)25-15(28)22-13-21-14(26(2)3)24-16(23-13)32-8-17(18,19)20/h5-7H,8H2,1-4H3,(H2,21,22,23,24,25,28)/p-1 C17H18F3N6O6S -1 Marvin 26.1 7 2026-09-22 +C18901 InChIKey IMEVJVISCHQJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18902 SMILE C[Se]([O-])=O CH3O2Se -1 Marvin 26.1 7 2026-09-22 +C18902 InChI InChI=1S/CH4O2Se/c1-4(2)3/h1H3,(H,2,3)/p-1 CH3O2Se -1 Marvin 26.1 7 2026-09-22 +C18902 InChIKey UEQANLFPOFICBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18903 SMILE CCC(C)(N=C(O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-22 +C18903 InChI InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) C14H16Cl3NO2 0 Marvin 26.1 7 2026-09-22 +C18903 InChIKey SOUGWDPPRBKJEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18904 SMILE C[Se]CC(=O)C([O-])=O C4H5O3Se -1 Marvin 26.1 7 2026-09-22 +C18904 InChI InChI=1S/C4H6O3Se/c1-8-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3Se -1 Marvin 26.1 7 2026-09-22 +C18904 InChIKey KCHPIRYOQIGZLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18905 SMILE C[Se](=O)C[C@H]([NH3+])C([O-])=O C4H9NO3Se 0 Marvin 26.1 7 2026-09-22 +C18905 InChI InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C4H9NO3Se 0 Marvin 26.1 7 2026-09-22 +C18905 InChIKey WEFKWJANOGARQD-BUKSALPDSA-N Marvin 26.1 7 2026-09-22 +C18906 SMILE CN=C([O-])O\N=C\C(C)(C)S(C)(=O)=O C7H13N2O4S -1 Marvin 26.1 7 2026-09-22 +C18906 InChI InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/p-1/b9-5+ C7H13N2O4S -1 Marvin 26.1 7 2026-09-22 +C18906 InChIKey YRRKLBAKDXSTNC-WEVVVXLNSA-M Marvin 26.1 7 2026-09-22 +C18907 SMILE [O-]C(=[NH+]c1ccccc1)c1ccccc1I C13H10INO 0 Marvin 26.1 7 2026-09-22 +C18907 InChI InChI=1S/C13H10INO/c14-12-9-5-4-8-11(12)13(16)15-10-6-2-1-3-7-10/h1-9H,(H,15,16) C13H10INO 0 Marvin 26.1 7 2026-09-22 +C18907 InChIKey LJOZMWRYMKECFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18908 SMILE [O-]C=NC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-22 +C18908 InChI InChI=1S/C9H7Cl5N2O/c10-6-2-1-5(3-7(6)11)16-8(15-4-17)9(12,13)14/h1-4,8,16H,(H,15,17)/p-1 C9H6Cl5N2O -1 Marvin 26.1 7 2026-09-22 +C18908 InChIKey REEFSLKDEDEWAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18909 SMILE Clc1cccc(c1)N(C1CCOC1=O)C(=O)C1CC1 C14H14ClNO3 0 Marvin 26.1 7 2026-09-22 +C18909 InChI InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2 C14H14ClNO3 0 Marvin 26.1 7 2026-09-22 +C18909 InChIKey KRZUZYJEQBXUIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18910 SMILE NC1=C(NC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)NC(=[NH2+])N=C1O C9H17N5O8P -1 Marvin 26.1 7 2026-09-22 +C18910 InChI InChI=1S/C9H18N5O8P/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-22-23(19,20)21/h3-4,6,15-17H,1-2,10H2,(H2,19,20,21)(H4,11,12,13,14,18)/p-1/t3-,4+,6-/m0/s1 C9H17N5O8P -1 Marvin 26.1 7 2026-09-22 +C18910 InChIKey ACIVVGBVOVHFPQ-RPDRRWSUSA-M Marvin 26.1 7 2026-09-22 +C18911 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-22 +C18911 InChI InChI=1S/C6H13O7P/c1-6(2,4(7)5(8)9)3-13-14(10,11)12/h4,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/p-3/t4-/m0/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-22 +C18911 InChIKey SVZWVVFMSSSVKX-BYPYZUCNSA-K Marvin 26.1 7 2026-09-22 +C18912 SMILE CON(C1CCCCC1)C(=O)c1cc(C)oc1C C14H21NO3 0 Marvin 26.1 7 2026-09-22 +C18912 InChI InChI=1S/C14H21NO3/c1-10-9-13(11(2)18-10)14(16)15(17-3)12-7-5-4-6-8-12/h9,12H,4-8H2,1-3H3 C14H21NO3 0 Marvin 26.1 7 2026-09-22 +C18912 InChIKey QTDRLOKFLJJHTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18913 SMILE Cc1ccccc1C(O)=[NH+]c1ccccc1 C14H14NO 1 Marvin 26.1 7 2026-09-22 +C18913 InChI InChI=1S/C14H13NO/c1-11-7-5-6-10-13(11)14(16)15-12-8-3-2-4-9-12/h2-10H,1H3,(H,15,16)/p+1 C14H14NO 1 Marvin 26.1 7 2026-09-22 +C18913 InChIKey MZNCVTCEYXDDIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18914 SMILE CC1=C(CCCO1)C([O-])=[NH+]c1ccccc1 C13H15NO2 0 Marvin 26.1 7 2026-09-22 +C18914 InChI InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15) C13H15NO2 0 Marvin 26.1 7 2026-09-22 +C18914 InChIKey YPCALTGLHFLNGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18915 SMILE Oc1ccccc1C([O-])=[NH+]c1ccccc1 C13H11NO2 0 Marvin 26.1 7 2026-09-22 +C18915 InChI InChI=1S/C13H11NO2/c15-12-9-5-4-8-11(12)13(16)14-10-6-2-1-3-7-10/h1-9,15H,(H,14,16) C13H11NO2 0 Marvin 26.1 7 2026-09-22 +C18915 InChIKey WKEDVNSFRWHDNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18916 SMILE CCCCOC(N=C([O-])c1ccccc1O)C(Cl)(Cl)Cl C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C18916 InChI InChI=1S/C13H16Cl3NO3/c1-2-3-8-20-12(13(14,15)16)17-11(19)9-6-4-5-7-10(9)18/h4-7,12,18H,2-3,8H2,1H3,(H,17,19)/p-1 C13H15Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C18916 InChIKey NHTFLYKPEGXOAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18917 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCCCCC#N C16H19N5O3 0 Marvin 26.1 7 2026-09-22 +C18917 InChI InChI=1S/C16H19N5O3/c1-24-16(23)20-14-19-12-8-4-5-9-13(12)21(14)15(22)18-11-7-3-2-6-10-17/h4-5,8-9H,2-3,6-7,11H2,1H3,(H,18,22)(H,19,20,23) C16H19N5O3 0 Marvin 26.1 7 2026-09-22 +C18917 InChIKey MKZGVGOBXZJKGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18918 SMILE CCOC([O-])=NC([S-])=[NH+]c1ccccc1[NH+]=C([S-])N=C([O-])OCC C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-22 +C18918 InChI InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)/p-2 C14H16N4O4S2 -2 Marvin 26.1 7 2026-09-22 +C18918 InChIKey YFNCATAIYKQPOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18919 SMILE FC(F)(F)CO[C@H]1CC[C@@](Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-22 +C18919 InChI InChI=1S/C15H14Cl2F3N3O2/c16-10-1-2-11(12(17)5-10)14(6-23-9-21-8-22-23)4-3-13(25-14)24-7-15(18,19)20/h1-2,5,8-9,13H,3-4,6-7H2/t13-,14+/m1/s1 C15H14Cl2F3N3O2 0 Marvin 26.1 7 2026-09-22 +C18919 InChIKey ULCWZQJLFZEXCS-KGLIPLIRSA-N Marvin 26.1 7 2026-09-22 +C18920 SMILE FC(F)(F)c1nc2cc(Cl)cnc2[nH]1 C7H3ClF3N3 0 Marvin 26.1 7 2026-09-22 +C18920 InChI InChI=1S/C7H3ClF3N3/c8-3-1-4-5(12-2-3)14-6(13-4)7(9,10)11/h1-2H,(H,12,13,14) C7H3ClF3N3 0 Marvin 26.1 7 2026-09-22 +C18920 InChIKey QJYOCYOOZHULNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18921 SMILE COCC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C18921 InChI InChI=1S/C12H11Cl2NO4/c1-12(6-18-2)10(16)15(11(17)19-12)9-4-7(13)3-8(14)5-9/h3-5H,6H2,1-2H3 C12H11Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C18921 InChIKey FTCOKXNKPOUEFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18922 SMILE COC(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+]([O-])=O)[N+]([O-])=O C16H22N2O7 0 Marvin 26.1 7 2026-09-22 +C18922 InChI InChI=1S/C16H22N2O7/c1-11(2)7-5-4-6-8-12-9-13(17(20)21)10-14(18(22)23)15(12)25-16(19)24-3/h9-11H,4-8H2,1-3H3 C16H22N2O7 0 Marvin 26.1 7 2026-09-22 +C18922 InChIKey ODOSVAWLEGXOPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18923 SMILE CN(C)C(=S)SCN1CCOCC1 C8H16N2OS2 0 Marvin 26.1 7 2026-09-22 +C18923 InChI InChI=1S/C8H16N2OS2/c1-9(2)8(12)13-7-10-3-5-11-6-4-10/h3-7H2,1-2H3 C8H16N2OS2 0 Marvin 26.1 7 2026-09-22 +C18923 InChIKey MPKTWNYCNKUVKZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18924 SMILE ON=C1C=CC(C=C1)=NN=C(O)c1ccccc1 C13H11N3O2 0 Marvin 26.1 7 2026-09-22 +C18924 InChI InChI=1S/C13H11N3O2/c17-13(10-4-2-1-3-5-10)15-14-11-6-8-12(16-18)9-7-11/h1-9,18H,(H,15,17)/b14-11-,16-12- C13H11N3O2 0 Marvin 26.1 7 2026-09-22 +C18924 InChIKey MQIVNMHALJNFMG-RVFWBLQRSA-N Marvin 26.1 7 2026-09-22 +C18925 SMILE CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O C12H14NO4PS 0 Marvin 26.1 7 2026-09-22 +C18925 InChI InChI=1S/C12H14NO4PS/c1-3-16-18(19,17-4-2)13-11(14)9-7-5-6-8-10(9)12(13)15/h5-8H,3-4H2,1-2H3 C12H14NO4PS 0 Marvin 26.1 7 2026-09-22 +C18925 InChIKey MTBZIGHNGSTDJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18926 SMILE CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-22 +C18926 InChI InChI=1S/C14H11Cl4O4P/c1-2-20-23(19,21-13-5-3-9(15)7-11(13)17)22-14-6-4-10(16)8-12(14)18/h3-8H,2H2,1H3 C14H11Cl4O4P 0 Marvin 26.1 7 2026-09-22 +C18926 InChIKey HEMINMLPKZELPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18927 SMILE CN(C)P(=O)(N(C)C)N1[N-]C(=NC1=[NH2+])c1ccccc1 C12H19N6OP 0 Marvin 26.1 7 2026-09-22 +C18927 InChI InChI=1S/C12H18N6OP/c1-16(2)20(19,17(3)4)18-12(13)14-11(15-18)10-8-6-5-7-9-10/h5-9H,1-4H3,(H-,13,14,15)/q-1/p+1 C12H19N6OP 0 Marvin 26.1 7 2026-09-22 +C18927 InChIKey WGNIXAZWBXZMAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C18928 SMILE CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18928 InChI InChI=1S/C11H9Cl2NO3/c1-11(2)9(15)14(10(16)17-11)8-4-6(12)3-7(13)5-8/h3-5H,1-2H3 C11H9Cl2NO3 0 Marvin 26.1 7 2026-09-22 +C18928 InChIKey JDZSMXLTQNHBRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18929 SMILE CC1=NOC(=O)\C1=N/[N-]c1ccccc1Cl C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C18929 InChI InChI=1S/C10H8ClN3O2/c1-6-9(10(15)16-14-6)13-12-8-5-3-2-4-7(8)11/h2-5H,1H3,(H,12,14,15)/p-1 C10H7ClN3O2 -1 Marvin 26.1 7 2026-09-22 +C18929 InChIKey CCGRINJGEWVIKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18930 SMILE CCCCS\C(SCc1ccc(cc1)C(C)(C)C)=N/c1cccnc1 C21H28N2S2 0 Marvin 26.1 7 2026-09-22 +C18930 InChI InChI=1S/C21H28N2S2/c1-5-6-14-24-20(23-19-8-7-13-22-15-19)25-16-17-9-11-18(12-10-17)21(2,3)4/h7-13,15H,5-6,14,16H2,1-4H3/b23-20+ C21H28N2S2 0 Marvin 26.1 7 2026-09-22 +C18930 InChIKey ZZVVDIVWGXTDRQ-BSYVCWPDSA-N Marvin 26.1 7 2026-09-22 +C18931 SMILE Clc1nc(Cl)c(C#N)c(-c2ccccc2)c1C#N C13H5Cl2N3 0 Marvin 26.1 7 2026-09-22 +C18931 InChI InChI=1S/C13H5Cl2N3/c14-12-9(6-16)11(8-4-2-1-3-5-8)10(7-17)13(15)18-12/h1-5H C13H5Cl2N3 0 Marvin 26.1 7 2026-09-22 +C18931 InChIKey OVZITGHGWBXFEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18932 SMILE OC(c1ccccc1)(c1cncnc1)c1ccc(Cl)cc1Cl C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18932 InChI InChI=1S/C17H12Cl2N2O/c18-14-6-7-15(16(19)8-14)17(22,12-4-2-1-3-5-12)13-9-20-11-21-10-13/h1-11,22H C17H12Cl2N2O 0 Marvin 26.1 7 2026-09-22 +C18932 InChIKey MYUPFXPCYUISAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18933 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-22 +C18933 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-22 +C18933 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18934 SMILE Cc1nc(C)c(s1)C([O-])=[NH+]c1ccccc1 C12H12N2OS 0 Marvin 26.1 7 2026-09-22 +C18934 InChI InChI=1S/C12H12N2OS/c1-8-11(16-9(2)13-8)12(15)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,14,15) C12H12N2OS 0 Marvin 26.1 7 2026-09-22 +C18934 InChIKey UDSJPFPDKCMYBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18935 SMILE ClC1=NC(Cl)=NC([N-]1)=Nc1ccccc1Cl C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-22 +C18935 InChI InChI=1S/C9H4Cl3N4/c10-5-3-1-2-4-6(5)13-9-15-7(11)14-8(12)16-9/h1-4H/q-1 C9H4Cl3N4 -1 Marvin 26.1 7 2026-09-22 +C18935 InChIKey RDYZZARBJODTFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18936 SMILE Clc1c(Cl)c(Cl)c2nccnc2c1Cl C8H2Cl4N2 0 Marvin 26.1 7 2026-09-22 +C18936 InChI InChI=1S/C8H2Cl4N2/c9-3-4(10)6(12)8-7(5(3)11)13-1-2-14-8/h1-2H C8H2Cl4N2 0 Marvin 26.1 7 2026-09-22 +C18936 InChIKey NHTGQOXRZFUGJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18937 SMILE [Na+].CN(C)c1ccc(cc1)N=NS([O-])(=O)=O C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-22 +C18937 InChI InChI=1S/C8H11N3O3S.Na/c1-11(2)8-5-3-7(4-6-8)9-10-15(12,13)14;/h3-6H,1-2H3,(H,12,13,14);/q;+1/p-1 C8H10N3NaO3S 0 Marvin 26.1 7 2026-09-22 +C18937 InChIKey IWDQPCIQCXRBQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18938 SMILE CC(=O)OC[C-]([C@@H](OC(C)=O)c1ccccc1)[N+]([O-])=O C13H14NO6 -1 Marvin 26.1 7 2026-09-22 +C18938 InChI InChI=1S/C13H14NO6/c1-9(15)19-8-12(14(17)18)13(20-10(2)16)11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3/q-1/t13-/m0/s1 C13H14NO6 -1 Marvin 26.1 7 2026-09-22 +C18938 InChIKey DZYGKMMOPLCUBT-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C18939 SMILE FC(F)(F)c1cccc(c1)C(c1ccccc1)(c1ccccc1)n1cncn1 C22H16F3N3 0 Marvin 26.1 7 2026-09-22 +C18939 InChI InChI=1S/C22H16F3N3/c23-22(24,25)20-13-7-12-19(14-20)21(28-16-26-15-27-28,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16H C22H16F3N3 0 Marvin 26.1 7 2026-09-22 +C18939 InChIKey LXMQMMSGERCRSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18940 SMILE CC([O-])=O.CCCCCCCCCCCCCCCCCC1=[NH+]CCN1 C22H44N2O2 0 Marvin 26.1 7 2026-09-22 +C18940 InChI InChI=1S/C20H40N2.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21-18-19-22-20;1-2(3)4/h2-19H2,1H3,(H,21,22);1H3,(H,3,4) C22H44N2O2 0 Marvin 26.1 7 2026-09-22 +C18940 InChIKey DYMNZCGFRHLNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18941 SMILE Clc1cc(Br)c(OC(=O)C=C)c2ncccc12 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-22 +C18941 InChI InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2 C12H7BrClNO2 0 Marvin 26.1 7 2026-09-22 +C18941 InChIKey YDNLKBDXQCHOTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18942 SMILE COC([O-])=[NH+]c1nc2ccccc2n1C(O)=NCCSC C13H16N4O3S 0 Marvin 26.1 7 2026-09-22 +C18942 InChI InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19) C13H16N4O3S 0 Marvin 26.1 7 2026-09-22 +C18942 InChIKey ZCAHBOURBFRXOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18943 SMILE CCSC([O-])=NCCC[NH+](C)C C8H18N2OS 0 Marvin 26.1 7 2026-09-22 +C18943 InChI InChI=1S/C8H18N2OS/c1-4-12-8(11)9-6-5-7-10(2)3/h4-7H2,1-3H3,(H,9,11) C8H18N2OS 0 Marvin 26.1 7 2026-09-22 +C18943 InChIKey YRRBXJLFCBCKNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18944 SMILE [O-]S([O-])(=O)=O.CC(=O)c1ccc(O)c2ncccc12.CC(=O)c1ccc(O)c2ncccc12 C22H18N2O8S -2 Marvin 26.1 7 2026-09-22 +C18944 InChI InChI=1S/2C11H9NO2.H2O4S/c2*1-7(13)8-4-5-10(14)11-9(8)3-2-6-12-11;1-5(2,3)4/h2*2-6,14H,1H3;(H2,1,2,3,4)/p-2 C22H18N2O8S -2 Marvin 26.1 7 2026-09-22 +C18944 InChIKey CDEWHBGYSWJUFP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18945 SMILE CCS(=O)c1sc(C#N)c(Cl)c1C#N C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-22 +C18945 InChI InChI=1S/C8H5ClN2OS2/c1-2-14(12)8-5(3-10)7(9)6(4-11)13-8/h2H2,1H3 C8H5ClN2OS2 0 Marvin 26.1 7 2026-09-22 +C18945 InChIKey GNOOAFGERMHQJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18946 SMILE S=C1Sc2nc3ccccc3nc2S1 C9H4N2S3 0 Marvin 26.1 7 2026-09-22 +C18946 InChI InChI=1S/C9H4N2S3/c12-9-13-7-8(14-9)11-6-4-2-1-3-5(6)10-7/h1-4H C9H4N2S3 0 Marvin 26.1 7 2026-09-22 +C18946 InChIKey ILERPRJWJPJZDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18947 SMILE CN=C([O-])Oc1cc(C)c(N(CC=C)CC=C)c(C)c1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-22 +C18947 InChI InChI=1S/C16H22N2O2/c1-6-8-18(9-7-2)15-12(3)10-14(11-13(15)4)20-16(19)17-5/h6-7,10-11H,1-2,8-9H2,3-5H3,(H,17,19)/p-1 C16H21N2O2 -1 Marvin 26.1 7 2026-09-22 +C18947 InChIKey FBEHFRAORPEGFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18948 SMILE CCCC(C)c1cccc(OC([O-])=NC)c1.CCC(CC)c1cccc(OC([O-])=NC)c1 C26H36N2O4 -2 Marvin 26.1 7 2026-09-22 +C18948 InChI InChI=1S/2C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3;1-4-10(5-2)11-7-6-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15);6-10H,4-5H2,1-3H3,(H,14,15)/p-2 C26H36N2O4 -2 Marvin 26.1 7 2026-09-22 +C18948 InChIKey MYTVVMGUDBRCDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C18949 SMILE CN=C([O-])Oc1cc(cc(c1)C(C)(C)C)C(C)(C)C C16H24NO2 -1 Marvin 26.1 7 2026-09-22 +C18949 InChI InChI=1S/C16H25NO2/c1-15(2,3)11-8-12(16(4,5)6)10-13(9-11)19-14(18)17-7/h8-10H,1-7H3,(H,17,18)/p-1 C16H24NO2 -1 Marvin 26.1 7 2026-09-22 +C18949 InChIKey SLZWBCGZQRRUNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18950 SMILE CN=C([O-])Oc1ccc(C)c(C)c1Cl C10H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18950 InChI InChI=1S/C10H12ClNO2/c1-6-4-5-8(9(11)7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)/p-1 C10H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +C18950 InChIKey FNAAOMSRAVKQGQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18951 SMILE COC(CCl)Oc1ccccc1OC([O-])=NC C11H13ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18951 InChI InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)/p-1 C11H13ClNO4 -1 Marvin 26.1 7 2026-09-22 +C18951 InChIKey PITWUHDDNUVBPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18952 SMILE CN=C([O-])Oc1cc(C)c([NH+](C)C)c(C)c1 C12H18N2O2 0 Marvin 26.1 7 2026-09-22 +C18952 InChI InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15) C12H18N2O2 0 Marvin 26.1 7 2026-09-22 +C18952 InChIKey YNEVBPNZHBAYOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18953 SMILE CN=C([O-])Oc1ccccc1C1OCCO1 C11H12NO4 -1 Marvin 26.1 7 2026-09-22 +C18953 InChI InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)/p-1 C11H12NO4 -1 Marvin 26.1 7 2026-09-22 +C18953 InChIKey SDKQRNRRDYRQKY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18954 SMILE CN=C([O-])O\N=C\C(C)(C)CCC#N C9H14N3O2 -1 Marvin 26.1 7 2026-09-22 +C18954 InChI InChI=1S/C9H15N3O2/c1-9(2,5-4-6-10)7-12-14-8(13)11-3/h7H,4-5H2,1-3H3,(H,11,13)/p-1/b12-7+ C9H14N3O2 -1 Marvin 26.1 7 2026-09-22 +C18954 InChIKey FWISWWONCDDGEX-KPKJPENVSA-M Marvin 26.1 7 2026-09-22 +C18955 SMILE CCCC(=O)CN=C([O-])Oc1cc(C)cc(c1)C(C)C C16H22NO3 -1 Marvin 26.1 7 2026-09-22 +C18955 InChI InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)/p-1 C16H22NO3 -1 Marvin 26.1 7 2026-09-22 +C18955 InChIKey GGRLUNQHANDPSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18956 SMILE CN=C([O-])Oc1cc(C)cc(c1)C(C)C C12H16NO2 -1 Marvin 26.1 7 2026-09-22 +C18956 InChI InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)/p-1 C12H16NO2 -1 Marvin 26.1 7 2026-09-22 +C18956 InChIKey DTAPQAJKAFRNJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18957 SMILE CN=C([O-])Oc1cc(C)cc(C)c1C C11H14NO2 -1 Marvin 26.1 7 2026-09-22 +C18957 InChI InChI=1S/C11H15NO2/c1-7-5-8(2)9(3)10(6-7)14-11(13)12-4/h5-6H,1-4H3,(H,12,13)/p-1 C11H14NO2 -1 Marvin 26.1 7 2026-09-22 +C18957 InChIKey NYOKZHDTNBDPOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18958 SMILE ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl C8H5BrCl6 0 Marvin 26.1 7 2026-09-22 +C18958 InChI InChI=1S/C8H5BrCl6/c9-2-3-1-6(12)4(10)5(11)7(3,13)8(6,14)15/h3H,1-2H2 C8H5BrCl6 0 Marvin 26.1 7 2026-09-22 +C18958 InChIKey DAASOABUJRMZAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18959 SMILE ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl C9H6Cl8 0 Marvin 26.1 7 2026-09-22 +C18959 InChI InChI=1S/C9H6Cl8/c10-1-3-4(2-11)8(15)6(13)5(12)7(3,14)9(8,16)17/h3-4H,1-2H2 C9H6Cl8 0 Marvin 26.1 7 2026-09-22 +C18959 InChIKey FUZORIOHZSVKAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18960 SMILE ClC1OC(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl C9H4Cl8O 0 Marvin 26.1 7 2026-09-22 +C18960 InChI InChI=1S/C9H4Cl8O/c10-3-4(11)8(15)2-1(5(12)18-6(2)13)7(3,14)9(8,16)17/h1-2,5-6H C9H4Cl8O 0 Marvin 26.1 7 2026-09-22 +C18960 InChIKey LRWHHSXTGZSMSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18961 SMILE ClC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl C12H8Cl6 0 Marvin 26.1 7 2026-09-22 +C18961 InChI InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11+/m1/s1 C12H8Cl6 0 Marvin 26.1 7 2026-09-22 +C18961 InChIKey QBYJBZPUGVGKQQ-KCHUEWMZSA-N Marvin 26.1 7 2026-09-22 +C18962 SMILE CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C5(Cl)C(Cl)(C2(Cl)C3(Cl)C5(Cl)Cl)C14Cl C17H12Cl10O4 0 Marvin 26.1 7 2026-09-22 +C18962 InChI InChI=1S/C17H12Cl10O4/c1-2-31-7(29)4-3-6(28)5-8(30)9(18)11(20)13(22)10(8,19)14(23)12(9,21)15(11,24)17(26,27)16(13,14)25/h30H,2-5H2,1H3 C17H12Cl10O4 0 Marvin 26.1 7 2026-09-22 +C18962 InChIKey POSKOXIJDWDKPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18963 SMILE COCCN=C([O-])CSP(=S)(OC)OC C7H15NO4PS2 -1 Marvin 26.1 7 2026-09-22 +C18963 InChI InChI=1S/C7H16NO4PS2/c1-10-5-4-8-7(9)6-15-13(14,11-2)12-3/h4-6H2,1-3H3,(H,8,9)/p-1 C7H15NO4PS2 -1 Marvin 26.1 7 2026-09-22 +C18963 InChIKey GDTZUQIYUMGJRT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C18964 SMILE CCOP(=S)(OCC)SCN1N=C(OC)SC1=O C8H15N2O4PS3 0 Marvin 26.1 7 2026-09-22 +C18964 InChI InChI=1S/C8H15N2O4PS3/c1-4-13-15(16,14-5-2)17-6-10-8(11)18-7(9-10)12-3/h4-6H2,1-3H3 C8H15N2O4PS3 0 Marvin 26.1 7 2026-09-22 +C18964 InChIKey QAOFKYGUSMPWNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18965 SMILE COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl C8H8BrCl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18965 InChI InChI=1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3 C8H8BrCl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18965 InChIKey NYQDCVLCJXRDSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18966 SMILE CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl C10H12BrCl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18966 InChI InChI=1S/C10H12BrCl2O3PS/c1-3-14-17(18,15-4-2)16-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 C10H12BrCl2O3PS 0 Marvin 26.1 7 2026-09-22 +C18966 InChIKey KWGUFOITWDSNQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C18967 SMILE 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InChI=1S/C12H19O2PS3/c1-4-10-18-15(16,13-5-2)14-11-6-8-12(17-3)9-7-11/h6-9H,4-5,10H2,1-3H3 C12H19O2PS3 0 Marvin 26.1 7 2026-09-22 +C19016 InChIKey JXHJNEJVUNHLKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19017 SMILE CCOP(=O)(OCC)OP(=O)(OCC)OCC C8H20O7P2 0 Marvin 26.1 7 2026-09-22 +C19017 InChI InChI=1S/C8H20O7P2/c1-5-11-16(9,12-6-2)15-17(10,13-7-3)14-8-4/h5-8H2,1-4H3 C8H20O7P2 0 Marvin 26.1 7 2026-09-22 +C19017 InChIKey IDCBOTIENDVCBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19018 SMILE CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl C10H12Cl3O2PS 0 Marvin 26.1 7 2026-09-22 +C19018 InChI InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 C10H12Cl3O2PS 0 Marvin 26.1 7 2026-09-22 +C19018 InChIKey ANIAQSUBRGXWLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19019 SMILE CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl C15H23ClO4S 0 Marvin 26.1 7 2026-09-22 +C19019 InChI InChI=1S/C15H23ClO4S/c1-12(20-21(17)19-10-9-16)11-18-14-7-5-13(6-8-14)15(2,3)4/h5-8,12H,9-11H2,1-4H3 C15H23ClO4S 0 Marvin 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IRVDMKJLOCGUBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19037 SMILE CCCCN(C)\C=[NH+]\c1ccc(Cl)cc1C C13H20ClN2 1 Marvin 26.1 7 2026-09-22 +C19037 InChI InChI=1S/C13H19ClN2/c1-4-5-8-16(3)10-15-13-7-6-12(14)9-11(13)2/h6-7,9-10H,4-5,8H2,1-3H3/p+1/b15-10+ C13H20ClN2 1 Marvin 26.1 7 2026-09-22 +C19037 InChIKey OUDYXRYNDPEKLK-XNTDXEJSSA-O Marvin 26.1 7 2026-09-22 +C19038 SMILE [O-]c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C1CCCCC1 C12H13N2O5 -1 Marvin 26.1 7 2026-09-22 +C19038 InChI InChI=1S/C12H14N2O5/c15-12-10(8-4-2-1-3-5-8)6-9(13(16)17)7-11(12)14(18)19/h6-8,15H,1-5H2/p-1 C12H13N2O5 -1 Marvin 26.1 7 2026-09-22 +C19038 InChIKey QJYHUJAGJUHXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19039 SMILE CC(C)(C)c1cc(C=C(C#N)C#N)cc(c1O)C(C)(C)C C18H22N2O 0 Marvin 26.1 7 2026-09-22 +C19039 InChI InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3 C18H22N2O 0 Marvin 26.1 7 2026-09-22 +C19039 InChIKey MZOPWQKISXCCTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19040 SMILE [Na+].[Na+].F[Si--](F)(F)(F)(F)F F6Na2Si 0 Marvin 26.1 7 2026-09-22 +C19040 InChI InChI=1S/F6Si.2Na/c1-7(2,3,4,5)6;;/q-2;2*+1 F6Na2Si 0 Marvin 26.1 7 2026-09-22 +C19040 InChIKey TWGUZEUZLCYTCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19041 SMILE FC(F)(F)\N=C1/S\C(=N/C(F)(F)F)\C(=N/c2ccccc2)\N1c1ccccc1 C17H10F6N4S 0 Marvin 26.1 7 2026-09-22 +C19041 InChI InChI=1S/C17H10F6N4S/c18-16(19,20)25-14-13(24-11-7-3-1-4-8-11)27(12-9-5-2-6-10-12)15(28-14)26-17(21,22)23/h1-10H/b24-13+,25-14-,26-15- C17H10F6N4S 0 Marvin 26.1 7 2026-09-22 +C19041 InChIKey KVKHBPGBGOVMBN-PWLVHAGJSA-N Marvin 26.1 7 2026-09-22 +C19042 SMILE CC(C)CCCC(C)C\C=C\C(\C)=C\C(=O)OCC#C C18H28O2 0 Marvin 26.1 7 2026-09-22 +C19042 InChI InChI=1S/C18H28O2/c1-6-13-20-18(19)14-17(5)12-8-11-16(4)10-7-9-15(2)3/h1,8,12,14-16H,7,9-11,13H2,2-5H3/b12-8+,17-14+ C18H28O2 0 Marvin 26.1 7 2026-09-22 +C19042 InChIKey FZRBKIRIBLNOAM-WHVZTFIZSA-N Marvin 26.1 7 2026-09-22 +C19043 SMILE ClCC(=O)N(CC=C)CC=C C8H12ClNO 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H9Cl2NO/c1-6(2)10(14)13-7-3-4-8(11)9(12)5-7/h3-5H,1H2,2H3,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-22 +C19046 InChIKey VCBRBUKGTWLJOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19047 SMILE CC(C)C[NH+]=C([O-])N1CC[NH+]=C1[O-] C8H15N3O2 0 Marvin 26.1 7 2026-09-22 +C19047 InChI InChI=1S/C8H15N3O2/c1-6(2)5-10-8(13)11-4-3-9-7(11)12/h6H,3-5H2,1-2H3,(H,9,12)(H,10,13) C8H15N3O2 0 Marvin 26.1 7 2026-09-22 +C19047 InChIKey SBYAVOHNDJTVPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19048 SMILE [O-]C(=NC1=C(Cl)C(=O)c2ccccc2C1=O)C(Cl)Cl C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C19048 InChI InChI=1S/C12H6Cl3NO3/c13-7-8(16-12(19)11(14)15)10(18)6-4-2-1-3-5(6)9(7)17/h1-4,11H,(H,16,19)/p-1 C12H5Cl3NO3 -1 Marvin 26.1 7 2026-09-22 +C19048 InChIKey ZIEWAMOXCOLNSJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19049 SMILE [O-]C(=[NH+]c1ccc(Cl)c(Cl)c1)C1CC1 C10H9Cl2NO 0 Marvin 26.1 7 2026-09-22 +C19049 InChI InChI=1S/C10H9Cl2NO/c11-8-4-3-7(5-9(8)12)13-10(14)6-1-2-6/h3-6H,1-2H2,(H,13,14) C10H9Cl2NO 0 Marvin 26.1 7 2026-09-22 +C19049 InChIKey PLQDLOBGKJCDSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19050 SMILE CC(C)COCN(C(=O)CCl)c1c(C)cccc1C C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +C19050 InChI InChI=1S/C15H22ClNO2/c1-11(2)9-19-10-17(14(18)8-16)15-12(3)6-5-7-13(15)4/h5-7,11H,8-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +C19050 InChIKey BIQOEDQVNIYWPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19051 SMILE CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC C16H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C19051 InChI InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3 C16H22ClNO3 0 Marvin 26.1 7 2026-09-22 +C19051 InChIKey WFKSADNZWSKCRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19052 SMILE CC(N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1)C([O-])=O C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-22 +C19052 InChI InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-14(18)13(17)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/p-1 C16H12ClFNO3 -1 Marvin 26.1 7 2026-09-22 +C19052 InChIKey YQVMVCCFZCMYQB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19053 SMILE CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1 C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +C19053 InChI InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16) C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +C19053 InChIKey KXGYBSNVFXBPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19054 SMILE Cc1cc(ccc1[N-]S(=O)(=O)C(F)(F)F)S(=O)(=O)c1ccccc1 C14H11F3NO4S2 -1 Marvin 26.1 7 2026-09-22 +C19054 InChI InChI=1S/C14H11F3NO4S2/c1-10-9-12(23(19,20)11-5-3-2-4-6-11)7-8-13(10)18-24(21,22)14(15,16)17/h2-9H,1H3/q-1 C14H12F3NO4S2 0 Marvin 26.1 7 2026-09-22 +C19054 InChIKey FLRVXUUPNBCDRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19055 SMILE [K+].F[As-](F)(F)(F)(F)F AsF6K 0 Marvin 26.1 7 2026-09-22 +C19055 InChI InChI=1S/AsF6.K/c2-1(3,4,5,6)7;/q-1;+1 AsF6K 0 Marvin 26.1 7 2026-09-22 +C19055 InChIKey DITNVAZRXJOPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19056 SMILE Nc1cc(Cl)cc(C([O-])=O)c1Cl C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C19056 InChI InChI=1S/C7H5Cl2NO2/c8-3-1-4(7(11)12)6(9)5(10)2-3/h1-2H,10H2,(H,11,12)/p-1 C7H4Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +C19056 InChIKey HSSBORCLYSCBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19057 SMILE COc1c(Cl)cc(Cl)c(Cl)c1C([O-])=O C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-22 +C19057 InChI InChI=1S/C8H5Cl3O3/c1-14-7-4(10)2-3(9)6(11)5(7)8(12)13/h2H,1H3,(H,12,13)/p-1 C8H4Cl3O3 -1 Marvin 26.1 7 2026-09-22 +C19057 InChIKey WCLDITPGPXSPGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19058 SMILE C[NH+]=C([O-])Nc1nc2ccccc2s1 C9H9N3OS 0 Marvin 26.1 7 2026-09-22 +C19058 InChI InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13) C9H9N3OS 0 Marvin 26.1 7 2026-09-22 +C19058 InChIKey DTCJYIIKPVRVDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19059 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C19059 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C19059 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19060 SMILE CC(OC([O-])=[NH+]c1cccc(Cl)c1)C#C C11H10ClNO2 0 Marvin 26.1 7 2026-09-22 +C19060 InChI InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14) C11H10ClNO2 0 Marvin 26.1 7 2026-09-22 +C19060 InChIKey ULBXWWGWDPVHAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19061 SMILE CCN(C(=O)Oc1cccc(c1)[NH+]=C([O-])OC(C)C)c1ccccc1 C19H22N2O4 0 Marvin 26.1 7 2026-09-22 +C19061 InChI InChI=1S/C19H22N2O4/c1-4-21(16-10-6-5-7-11-16)19(23)25-17-12-8-9-15(13-17)20-18(22)24-14(2)3/h5-14H,4H2,1-3H3,(H,20,22) C19H22N2O4 0 Marvin 26.1 7 2026-09-22 +C19061 InChIKey PWEOEHNGYFXZLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19062 SMILE COC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C19062 InChI InChI=1S/C8H7Cl2NO2/c1-13-8(12)11-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H,11,12) C8H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +C19062 InChIKey WOZQBERUBLYCEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19063 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(C)C)[N+]([O-])=O C15H23N3O4 0 Marvin 26.1 7 2026-09-22 +C19063 InChI InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3 C15H23N3O4 0 Marvin 26.1 7 2026-09-22 +C19063 InChIKey NEKOXWSIMFDGMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19064 SMILE CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)S(C)(=O)=O)[N+]([O-])=O C13H19N3O6S 0 Marvin 26.1 7 2026-09-22 +C19064 InChI InChI=1S/C13H19N3O6S/c1-4-6-14(7-5-2)13-11(15(17)18)8-10(23(3,21)22)9-12(13)16(19)20/h8-9H,4-7H2,1-3H3 C13H19N3O6S 0 Marvin 26.1 7 2026-09-22 +C19064 InChIKey UMKANAFDOQQUKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19065 SMILE CCCN(CC1CC1)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C14H16F3N3O4 0 Marvin 26.1 7 2026-09-22 +C19065 InChI InChI=1S/C14H16F3N3O4/c1-2-5-18(8-9-3-4-9)13-11(19(21)22)6-10(14(15,16)17)7-12(13)20(23)24/h6-7,9H,2-5,8H2,1H3 C14H16F3N3O4 0 Marvin 26.1 7 2026-09-22 +C19065 InChIKey ITVQAKZNYJEWKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19066 SMILE COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+]([O-])=O C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C19066 InChI InChI=1S/C13H9Cl2NO4/c1-19-13-7-9(3-4-11(13)16(17)18)20-12-5-2-8(14)6-10(12)15/h2-7H,1H3 C13H9Cl2NO4 0 Marvin 26.1 7 2026-09-22 +C19066 InChIKey DXXVCXKMSWHGTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19067 SMILE [K+].[O-]C#N CKNO 0 Marvin 26.1 7 2026-09-22 +C19067 InChI InChI=1S/CHNO.K/c2-1-3;/h3H;/q;+1/p-1 CKNO 0 Marvin 26.1 7 2026-09-22 +C19067 InChIKey GKKCIDNWFBPDBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19068 SMILE CC(=O)Oc1c(cc(c(C)c1C(C)(C)C)[N+]([O-])=O)[N+]([O-])=O C13H16N2O6 0 Marvin 26.1 7 2026-09-22 +C19068 InChI InChI=1S/C13H16N2O6/c1-7-9(14(17)18)6-10(15(19)20)12(21-8(2)16)11(7)13(3,4)5/h6H,1-5H3 C13H16N2O6 0 Marvin 26.1 7 2026-09-22 +C19068 InChIKey GZJNBGYLANALSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19069 SMILE [O-]c1c(Br)cc(\C=N\Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)cc1Br C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-22 +C19069 InChI InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/p-1/b16-6+ C13H6Br2N3O6 -1 Marvin 26.1 7 2026-09-22 +C19069 InChIKey XTFNPKDYCLFGPV-OMCISZLKSA-M Marvin 26.1 7 2026-09-22 +C19070 SMILE CC(Oc1cccc(Oc2ccc(Cl)cc2)c1)C([O-])=O C15H12ClO4 -1 Marvin 26.1 7 2026-09-22 +C19070 InChI InChI=1S/C15H13ClO4/c1-10(15(17)18)19-13-3-2-4-14(9-13)20-12-7-5-11(16)6-8-12/h2-10H,1H3,(H,17,18)/p-1 C15H12ClO4 -1 Marvin 26.1 7 2026-09-22 +C19070 InChIKey MVJSHNOLKGWVHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19071 SMILE [O-]S(=O)(=O)OCCOc1ccc(Cl)cc1Cl C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-22 +C19071 InChI InChI=1S/C8H8Cl2O5S/c9-6-1-2-8(7(10)5-6)14-3-4-15-16(11,12)13/h1-2,5H,3-4H2,(H,11,12,13)/p-1 C8H7Cl2O5S -1 Marvin 26.1 7 2026-09-22 +C19071 InChIKey HJEINPVZRDJRBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19072 SMILE CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl C11H9Cl5O3 0 Marvin 26.1 7 2026-09-22 +C19072 InChI InChI=1S/C11H9Cl5O3/c1-11(15,16)10(17)19-3-2-18-9-5-7(13)6(12)4-8(9)14/h4-5H,2-3H2,1H3 C11H9Cl5O3 0 Marvin 26.1 7 2026-09-22 +C19072 InChIKey KMHZPJNVPCAUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19073 SMILE CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-22 +C19073 InChI InChI=1S/C17H16Cl2N2O4/c1-11(17(22)21-7-2-8-23-21)24-13-3-5-14(6-4-13)25-16-15(19)9-12(18)10-20-16/h3-6,9-11H,2,7-8H2,1H3 C17H16Cl2N2O4 0 Marvin 26.1 7 2026-09-22 +C19073 InChIKey ANFHKXSOSRDDRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19074 SMILE CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1 C12H13ClN2O 0 Marvin 26.1 7 2026-09-22 +C19074 InChI InChI=1S/C12H13ClN2O/c1-4-9(2)15(3)12(16)14-11-7-5-10(13)6-8-11/h1,5-9H,2-3H3,(H,14,16) C12H13ClN2O 0 Marvin 26.1 7 2026-09-22 +C19074 InChIKey BYYMILHAKOURNM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19075 SMILE CN(C)C([O-])=[NH+]c1cccc(Oc2ccc(Cl)cc2)c1 C15H15ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19075 InChI InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-4-3-5-14(10-12)20-13-8-6-11(16)7-9-13/h3-10H,1-2H3,(H,17,19) C15H15ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19075 InChIKey IUNBHEGRIBDSIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19076 SMILE COc1ccc(Oc2cccc(c2)[NH+]=C([O-])N(C)C)cc1 C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C19076 InChI InChI=1S/C16H18N2O3/c1-18(2)16(19)17-12-5-4-6-15(11-12)21-14-9-7-13(20-3)8-10-14/h4-11H,1-3H3,(H,17,19) C16H18N2O3 0 Marvin 26.1 7 2026-09-22 +C19076 InChIKey YJVUGZMEFMKALF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19077 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C([O-])=[NH+]c1ccccc1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-22 +C19077 InChI InChI=1S/C9H12N2O.C2HCl3O2/c1-11(2)9(12)10-8-6-4-3-5-7-8;3-2(4,5)1(6)7/h3-7H,1-2H3,(H,10,12);(H,6,7)/p-1 C11H12Cl3N2O3 -1 Marvin 26.1 7 2026-09-22 +C19077 InChIKey XDWSZOWLJIWERG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19079 SMILE CC(=C)[C@@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C19079 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m1/s1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C19079 InChIKey ZZVPZXLETLTSEB-HNHGDDPOSA-N Marvin 26.1 7 2026-09-22 +C19081 SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C19081 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C19081 InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-22 +C19082 SMILE CC(=C)[C@H]1CC[C@@](C)(O)[C@H](O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C19082 InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +C19082 InChIKey WKZWTZTZWGWEGE-IVZWLZJFSA-N Marvin 26.1 7 2026-09-22 +C19083 SMILE CC(=C)[C@H]1CC[C@@](C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C19083 InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C19083 InChIKey JEQLRDRDFLXSHY-WCBMZHEXSA-N Marvin 26.1 7 2026-09-22 +C19084 SMILE CC(=C)[C@H]1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C19084 InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10?/m0/s1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +C19084 InChIKey ZZVPZXLETLTSEB-PEHGTWAWSA-N Marvin 26.1 7 2026-09-22 +C19086 SMILE CN(C)C([S-])=[NH+]c1cccc(C)c1 C10H14N2S 0 Marvin 26.1 7 2026-09-22 +C19086 InChI InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13) C10H14N2S 0 Marvin 26.1 7 2026-09-22 +C19086 InChIKey MMCJEAKINANSOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19087 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +C19087 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +C19087 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19088 SMILE [O-]C(=O)C(Cl)(Cl)Cl.CN(C)C(=O)Nc1ccc(Cl)cc1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-22 +C19088 InChI InChI=1S/C9H11ClN2O.C2HCl3O2/c1-12(2)9(13)11-8-5-3-7(10)4-6-8;3-2(4,5)1(6)7/h3-6H,1-2H3,(H,11,13);(H,6,7)/p-1 C11H11Cl4N2O3 -1 Marvin 26.1 7 2026-09-22 +C19088 InChIKey DUQGREMIROGTTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19089 SMILE CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +C19089 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-7(4-6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +C19089 InChIKey CDHBAZHPEVDWMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19090 SMILE CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C19090 InChI InChI=1S/C16H14Cl2N2O2/c1-19(2)16(22)20(12-8-9-13(17)14(18)10-12)15(21)11-6-4-3-5-7-11/h3-10H,1-2H3 C16H14Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +C19090 InChIKey QQXXYTVEGCOZRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19091 SMILE [O-]c1c(Cl)c(F)nc(F)c1Cl C5Cl2F2NO -1 Marvin 26.1 7 2026-09-22 +C19091 InChI InChI=1S/C5HCl2F2NO/c6-1-3(11)2(7)5(9)10-4(1)8/h(H,10,11)/p-1 C5Cl2F2NO -1 Marvin 26.1 7 2026-09-22 +C19091 InChIKey MJAWMRVEIWPJRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19092 SMILE CCS(=O)(=O)c1nnc(s1)N(C)C([O-])=[NH+]C C7H12N4O3S2 0 Marvin 26.1 7 2026-09-22 +C19092 InChI InChI=1S/C7H12N4O3S2/c1-4-16(13,14)7-10-9-6(15-7)11(3)5(12)8-2/h4H2,1-3H3,(H,8,12) C7H12N4O3S2 0 Marvin 26.1 7 2026-09-22 +C19092 InChIKey KCOCSOWTADCKOL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19093 SMILE C[NH+]=C([O-])N(C)c1nnc(s1)C(F)(F)F C6H7F3N4OS 0 Marvin 26.1 7 2026-09-22 +C19093 InChI InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14) C6H7F3N4OS 0 Marvin 26.1 7 2026-09-22 +C19093 InChIKey BBJPZPLAZVZTGR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19094 SMILE CC(C)N(C(C)C)C(=O)SC\C(Cl)=C\Cl C10H17Cl2NOS 0 Marvin 26.1 7 2026-09-22 +C19094 InChI InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3/b9-5- C10H17Cl2NOS 0 Marvin 26.1 7 2026-09-22 +C19094 InChIKey SPANOECCGNXGNR-UITAMQMPSA-N Marvin 26.1 7 2026-09-22 +C19095 SMILE 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Marvin 26.1 7 2026-09-22 +C19411 SMILE Nc1ccc(cc1)-c1ccccc1N C12H12N2 0 Marvin 26.1 7 2026-09-22 +C19411 InChI InChI=1S/C12H12N2/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)14/h1-8H,13-14H2 C12H12N2 0 Marvin 26.1 7 2026-09-22 +C19411 InChIKey RDMFEHLCCOQUMH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19412 SMILE CC([O-])=[NH+]c1ccc(cc1)\N=N\c1cc(C)ccc1O C15H15N3O2 0 Marvin 26.1 7 2026-09-22 +C19412 InChI InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+ C15H15N3O2 0 Marvin 26.1 7 2026-09-22 +C19412 InChIKey PXOZAFXVEWKXED-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C19413 SMILE OCCN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1F C17H14ClFN2O3 0 Marvin 26.1 7 2026-09-22 +C19413 InChI InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2 C17H14ClFN2O3 0 Marvin 26.1 7 2026-09-22 +C19413 InChIKey VOJLELRQLPENHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19414 SMILE [O-]C(=O)CCC([O-])=O.C[NH+](C)CCOC(C)(c1ccccc1)c1ccccn1 C21H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C19414 InChI InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/p-1 C21H27N2O5 -1 Marvin 26.1 7 2026-09-22 +C19414 InChIKey KBAUFVUYFNWQFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19415 SMILE CCOc1ccc(NC([O-])=[NH2+])cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +C19415 InChI InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12) C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +C19415 InChIKey GGLIEWRLXDLBBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19416 SMILE Oc1c(Br)cc2c(Oc3c(Br)c([O-])c(Br)cc3C22OC(=O)c3ccccc23)c1Br C20H7Br4O5 -1 Marvin 26.1 7 2026-09-22 +C19416 InChI InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H/p-1 C20H7Br4O5 -1 Marvin 26.1 7 2026-09-22 +C19416 InChIKey DBZJJPROPLPMSN-UHFFFAOYSA-M Marvin 26.1 7 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26.1 7 2026-09-22 +C19420 InChIKey GOXQRTZXKQZDDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19421 SMILE CCN(CC)C(=S)S[Se](SC(=S)N(CC)CC)(SC(=S)N(CC)CC)#SC(=S)N(CC)CC C20H40N4S8Se 0 Marvin 26.1 7 2026-09-22 +C19421 InChI InChI=1S/C20H40N4S8Se/c1-9-21(10-2)17(25)29-33(30-18(26)22(11-3)12-4,31-19(27)23(13-5)14-6)32-20(28)24(15-7)16-8/h9-16H2,1-8H3 C20H40N4S8Se 0 Marvin 26.1 7 2026-09-22 +C19421 InChIKey VNYKETBBOXBLET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19422 SMILE [Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1\N=N\c1ccc2c(cc(c(N)c2c1O)S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2ccc3c(cc(c(N)c3c2O)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 C34H24N6Na4O14S4 0 Marvin 26.1 7 2026-09-22 +C19422 InChI InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;; C34H24N6Na4O14S4 0 Marvin 26.1 7 2026-09-22 +C19422 InChIKey ATNOAWAQFYGAOY-GPTZEZBUSA-J Marvin 26.1 7 2026-09-22 +C19423 SMILE [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(=O)C=C1S([O-])(=O)=O)c1ccc(cc1)N(CC)Cc1cccc(c1)S([O-])(=O)=O C37H33N2Na2O10S3 -1 Marvin 26.1 7 2026-09-22 +C19423 InChI InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-3 C37H33N2Na2O10S3 -1 Marvin 26.1 7 2026-09-22 +C19423 InChIKey QPCNRONGKYSWHB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C19425 SMILE c1ccc-2c(c1)-c1cccc3cccc-2c13 C16H10 0 Marvin 26.1 7 2026-09-22 +C19425 InChI InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H C16H10 0 Marvin 26.1 7 2026-09-22 +C19425 InChIKey GVEPBJHOBDJJJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC1CO1 C21H38O3 0 Marvin 26.1 7 2026-09-22 +C19426 InChI InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9- C21H38O3 0 Marvin 26.1 7 2026-09-22 +C19426 InChIKey VWYIWOYBERNXLX-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +C19427 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC1CO1 C21H40O3 0 Marvin 26.1 7 2026-09-22 +C19427 InChI InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h20H,2-19H2,1H3 C21H40O3 0 Marvin 26.1 7 2026-09-22 +C19427 InChIKey OUQGOXCIUOCDNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19428 SMILE [Na+].[Na+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1 C37H35N2Na2O6S2 1 Marvin 26.1 7 2026-09-22 +C19428 InChI InChI=1S/C37H36N2O6S2.2Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);;/q;2*+1/p-1 C37H35N2Na2O6S2 1 Marvin 26.1 7 2026-09-22 +C19428 InChIKey SYLHZUASBDQZLR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19429 SMILE OCCNc1ccc(cc1[N+]([O-])=O)N(CCO)CCO C12H19N3O5 0 Marvin 26.1 7 2026-09-22 +C19429 InChI InChI=1S/C12H19N3O5/c16-6-3-13-11-2-1-10(9-12(11)15(19)20)14(4-7-17)5-8-18/h1-2,9,13,16-18H,3-8H2 C12H19N3O5 0 Marvin 26.1 7 2026-09-22 +C19429 InChIKey MIWUTEVJIISHCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19430 SMILE Nc1ccc(NCCO)c(c1)[N+]([O-])=O C8H11N3O3 0 Marvin 26.1 7 2026-09-22 +C19430 InChI InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2 C8H11N3O3 0 Marvin 26.1 7 2026-09-22 +C19430 InChIKey GZGZVOLBULPDFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19431 SMILE OCCNc1ccc(cc1OCCO)[N+]([O-])=O C10H14N2O5 0 Marvin 26.1 7 2026-09-22 +C19431 InChI InChI=1S/C10H14N2O5/c13-4-3-11-9-2-1-8(12(15)16)7-10(9)17-6-5-14/h1-2,7,11,13-14H,3-6H2 C10H14N2O5 0 Marvin 26.1 7 2026-09-22 +C19431 InChIKey PNENOUKIPPERMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19432 SMILE CS([O-])(=O)=O.CC[NH+](CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 C21H28N2O5S2 0 Marvin 26.1 7 2026-09-22 +C19432 InChI InChI=1S/C20H24N2O2S.CH4O3S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20;1-5(2,3)4/h5-10,21,23H,3-4,11-13H2,1-2H3;1H3,(H,2,3,4) C21H28N2O5S2 0 Marvin 26.1 7 2026-09-22 +C19432 InChIKey LOEQGPPJCCUXEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19433 SMILE Oc1ccc(cc1)\N=N\c1ccccc1 C12H10N2O 0 Marvin 26.1 7 2026-09-22 +C19433 InChI InChI=1S/C12H10N2O/c15-12-8-6-11(7-9-12)14-13-10-4-2-1-3-5-10/h1-9,15H/b14-13+ C12H10N2O 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H16O/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18-20(17)21-18/h3-10,18,20H,1-2H3 C20H16O 0 Marvin 26.1 7 2026-09-22 +C19489 InChIKey UZKWBBZEYBCHIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19490 SMILE Cc1c2ccccc2c(C)c2c3C=C[C@H](O)[C@@H](O)c3ccc12 C20H18O2 0 Marvin 26.1 7 2026-09-22 +C19490 InChI InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1 C20H18O2 0 Marvin 26.1 7 2026-09-22 +C19490 InChIKey YZIIKMBFHLJAFT-ICSRJNTNSA-N Marvin 26.1 7 2026-09-22 +C19491 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-22 +C19491 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-22 +C19491 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-22 +C19493 SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl C42H50Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +C19493 InChI InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1 C42H50Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +C19493 InChIKey LRSFXIJGHRPOQQ-VZRQQIPSSA-N Marvin 26.1 7 2026-09-22 +C19494 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-22 +C19494 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-22 +C19494 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19495 SMILE CO\C(=C\C([O-])=O)C(=O)C(C)=C C8H9O4 -1 Marvin 26.1 7 2026-09-22 +C19495 InChI InChI=1S/C8H10O4/c1-5(2)8(11)6(12-3)4-7(9)10/h4H,1H2,2-3H3,(H,9,10)/p-1/b6-4+ C8H9O4 -1 Marvin 26.1 7 2026-09-22 +C19495 InChIKey VOUGEZYPVGAPBB-GQCTYLIASA-M Marvin 26.1 7 2026-09-22 +C19496 SMILE ClC(Cl)C(Cl)(Cl)Cl C2HCl5 0 Marvin 26.1 7 2026-09-22 +C19496 InChI InChI=1S/C2HCl5/c3-1(4)2(5,6)7/h1H C2HCl5 0 Marvin 26.1 7 2026-09-22 +C19496 InChIKey BNIXVQGCZULYKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19497 SMILE c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 C20H12 0 Marvin 26.1 7 2026-09-22 +C19497 InChI InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H C20H12 0 Marvin 26.1 7 2026-09-22 +C19497 InChIKey CSHWQDPOILHKBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19498 SMILE [O-]C(=[NH2+])NNc1ccccc1 C7H9N3O 0 Marvin 26.1 7 2026-09-22 +C19498 InChI InChI=1S/C7H9N3O/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11) C7H9N3O 0 Marvin 26.1 7 2026-09-22 +C19498 InChIKey AVKHCKXGKPAGEI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19499 SMILE Nc1ccc(N)cc1 C6H8N2 0 Marvin 26.1 7 2026-09-22 +C19499 InChI InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C6H8N2 0 Marvin 26.1 7 2026-09-22 +C19499 InChIKey CBCKQZAAMUWICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19500 SMILE c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc12 C22H14 0 Marvin 26.1 7 2026-09-22 +C19500 InChI InChI=1S/C22H14/c1-3-7-17-15(5-1)9-11-21-19(17)13-14-20-18-8-4-2-6-16(18)10-12-22(20)21/h1-14H C22H14 0 Marvin 26.1 7 2026-09-22 +C19500 InChIKey GBROPGWFBFCKAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19510 SMILE [Na+].[Na+].Cc1cc(C)c(cc1\N=N\c1cc([O-])c2ccccc2c1S([O-])(=O)=O)S([O-])(=O)=O C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 +C19510 InChI InChI=1S/C18H16N2O7S2.2Na/c1-10-7-11(2)17(28(22,23)24)9-14(10)19-20-15-8-16(21)12-5-3-4-6-13(12)18(15)29(25,26)27;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-3/b20-19+;; C18H13N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 +C19510 InChIKey UBCRUPQPEJKSMS-LLIZZRELSA-K Marvin 26.1 7 2026-09-22 +C19511 SMILE [K+].OCCN(CCO)C([S-])=S C5H10KNO2S2 0 Marvin 26.1 7 2026-09-22 +C19511 InChI InChI=1S/C5H11NO2S2.K/c7-3-1-6(2-4-8)5(9)10;/h7-8H,1-4H2,(H,9,10);/q;+1/p-1 C5H10KNO2S2 0 Marvin 26.1 7 2026-09-22 +C19511 InChIKey JGNZPIJKQREYSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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-1 Marvin 26.1 7 2026-09-22 +C19514 InChIKey YNTOKMNHRPSGFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19515 SMILE C[C@@H]1C[C@@]2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C(C)C3(CC3)[C@@](C)(O)C2C1=O C20H30O8 0 Marvin 26.1 7 2026-09-22 +C19515 InChI InChI=1S/C20H30O8/c1-9-6-20(28-17-15(25)14(24)13(23)11(8-21)27-17)7-10(2)19(4-5-19)18(3,26)16(20)12(9)22/h7,9,11,13-17,21,23-26H,4-6,8H2,1-3H3/t9-,11-,13-,14+,15-,16?,17+,18+,20-/m1/s1 C20H30O8 0 Marvin 26.1 7 2026-09-22 +C19515 InChIKey GPHSJPVUEZFIDE-VGFVQWJBSA-N Marvin 26.1 7 2026-09-22 +C19516 SMILE O=C1Oc2cc3occc3cc2-c2ccncc12 C14H7NO3 0 Marvin 26.1 7 2026-09-22 +C19516 InChI InChI=1S/C14H7NO3/c16-14-11-7-15-3-1-9(11)10-5-8-2-4-17-12(8)6-13(10)18-14/h1-7H C14H7NO3 0 Marvin 26.1 7 2026-09-22 +C19516 InChIKey PMLPQOIOSQFFPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19517 SMILE [Cl-].CCN(CC)c1ccc2c(-c3ccccc3C([O-])=O)c3ccc(cc3[o+]c2c1)N(CC)CC C28H30ClN2O3 -1 Marvin 26.1 7 2026-09-22 +C19517 InChI InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H/p-1 C28H30ClN2O3 -1 Marvin 26.1 7 2026-09-22 +C19517 InChIKey PYWVYCXTNDRMGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19518 SMILE CCn1nc(C)c2[NH+]=C([O-])CN=C(c12)c1ccccc1 C15H16N4O 0 Marvin 26.1 7 2026-09-22 +C19518 InChI InChI=1S/C15H16N4O/c1-3-19-15-13(10(2)18-19)17-12(20)9-16-14(15)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,20) C15H16N4O 0 Marvin 26.1 7 2026-09-22 +C19518 InChIKey YFHYNLHGFKXAIQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19520 SMILE Cc1ccccc1\N=N\c1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C24H20N4O 0 Marvin 26.1 7 2026-09-22 +C19520 InChI InChI=1S/C24H20N4O/c1-16-7-3-6-10-21(16)26-25-19-12-13-22(17(2)15-19)27-28-24-20-9-5-4-8-18(20)11-14-23(24)29/h3-15,29H,1-2H3/b26-25+,28-27+ C24H20N4O 0 Marvin 26.1 7 2026-09-22 +C19520 InChIKey RCTGMCJBQGBLKT-PAMTUDGESA-N Marvin 26.1 7 2026-09-22 +C19521 SMILE [Cl-].NNC([O-])=[NH2+] CH5ClN3O -1 Marvin 26.1 7 2026-09-22 +C19521 InChI InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H/p-1 CH5ClN3O -1 Marvin 26.1 7 2026-09-22 +C19521 InChIKey XHQYBDSXTDXSHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19523 SMILE [Na+].O=[Cl-]=O ClNaO2 0 Marvin 26.1 7 2026-09-22 +C19523 InChI InChI=1S/ClHO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1 ClNaO2 0 Marvin 26.1 7 2026-09-22 +C19523 InChIKey UKLNMMHNWFDKNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19524 SMILE O=C1CCC(=O)O1 C4H4O3 0 Marvin 26.1 7 2026-09-22 +C19524 InChI InChI=1S/C4H4O3/c5-3-1-2-4(6)7-3/h1-2H2 C4H4O3 0 Marvin 26.1 7 2026-09-22 +C19524 InChIKey RINCXYDBBGOEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19525 SMILE Oc1ccc2ccccc2c1\N=N\c1ccccc1 C16H12N2O 0 Marvin 26.1 7 2026-09-22 +C19525 InChI InChI=1S/C16H12N2O/c19-15-11-10-12-6-4-5-9-14(12)16(15)18-17-13-7-2-1-3-8-13/h1-11,19H/b18-17+ C16H12N2O 0 Marvin 26.1 7 2026-09-22 +C19525 InChIKey MRQIXHXHHPWVIL-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C19526 SMILE Cc1ccc(\N=N\c2c(O)ccc3ccccc23)c(C)c1 C18H16N2O 0 Marvin 26.1 7 2026-09-22 +C19526 InChI InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3/b20-19+ C18H16N2O 0 Marvin 26.1 7 2026-09-22 +C19526 InChIKey JBTHDAVBDKKSRW-FMQUCBEESA-N Marvin 26.1 7 2026-09-22 +C19527 SMILE Oc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C22H16N4O 0 Marvin 26.1 7 2026-09-22 +C19527 InChI InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23+,26-25+ C22H16N4O 0 Marvin 26.1 7 2026-09-22 +C19527 InChIKey FHNINJWBTRXEBC-QSZPNPOGSA-N Marvin 26.1 7 2026-09-22 +C19528 SMILE Nc1ccc(\N=N\c2cccc3ccccc23)c(N)c1 C16H14N4 0 Marvin 26.1 7 2026-09-22 +C19528 InChI InChI=1S/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+ C16H14N4 0 Marvin 26.1 7 2026-09-22 +C19528 InChIKey AHWMWMNEYBHQNL-FMQUCBEESA-N Marvin 26.1 7 2026-09-22 +C19529 SMILE CCNc1ccc2ccccc2c1\N=N\c1ccc(cc1)\N=N\c1ccccc1 C24H21N5 0 Marvin 26.1 7 2026-09-22 +C19529 InChI InChI=1S/C24H21N5/c1-2-25-23-17-12-18-8-6-7-11-22(18)24(23)29-28-21-15-13-20(14-16-21)27-26-19-9-4-3-5-10-19/h3-17,25H,2H2,1H3/b27-26+,29-28+ C24H21N5 0 Marvin 26.1 7 2026-09-22 +C19529 InChIKey VKWNTWQXVLKCSG-ZDXBJJIESA-N Marvin 26.1 7 2026-09-22 +C19530 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-22 +C19530 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-22 +C19530 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19531 SMILE [Na+].[Na+].Oc1ccc2cc(ccc2c1\N=N\c1ccc(cc1)S([O-])(=O)=O)S([O-])(=O)=O C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-22 +C19531 InChI InChI=1S/C16H12N2O7S2.2Na/c19-15-8-1-10-9-13(27(23,24)25)6-7-14(10)16(15)18-17-11-2-4-12(5-3-11)26(20,21)22;;/h1-9,19H,(H,20,21,22)(H,23,24,25);;/q;2*+1/p-2/b18-17+;; C16H10N2Na2O7S2 0 Marvin 26.1 7 2026-09-22 +C19531 InChIKey OIQPTROHQCGFEF-QIKYXUGXSA-L Marvin 26.1 7 2026-09-22 +C19533 SMILE Nc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(N)cc1Cl C12H8Cl4N2 0 Marvin 26.1 7 2026-09-22 +C19533 InChI InChI=1S/C12H8Cl4N2/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H,17-18H2 C12H8Cl4N2 0 Marvin 26.1 7 2026-09-22 +C19533 InChIKey UXOXUHMFQZEAFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19534 SMILE ClC(Cl)C(Cl)Cl C2H2Cl4 0 Marvin 26.1 7 2026-09-22 +C19534 InChI InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H C2H2Cl4 0 Marvin 26.1 7 2026-09-22 +C19534 InChIKey QPFMBZIOSGYJDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19535 SMILE ClC(Cl)(Cl)C#N C2Cl3N 0 Marvin 26.1 7 2026-09-22 +C19535 InChI InChI=1S/C2Cl3N/c3-2(4,5)1-6 C2Cl3N 0 Marvin 26.1 7 2026-09-22 +C19535 InChIKey DRUIESSIVFYOMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19536 SMILE ClCC(Cl)Cl C2H3Cl3 0 Marvin 26.1 7 2026-09-22 +C19536 InChI InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 C2H3Cl3 0 Marvin 26.1 7 2026-09-22 +C19536 InChIKey UBOXGVDOUJQMTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19537 SMILE C(COCCOCC1CO1)OCCOCC1CO1 C12H22O6 0 Marvin 26.1 7 2026-09-22 +C19537 InChI InChI=1S/C12H22O6/c1(13-3-5-15-7-11-9-17-11)2-14-4-6-16-8-12-10-18-12/h11-12H,1-10H2 C12H22O6 0 Marvin 26.1 7 2026-09-22 +C19537 InChIKey UMILHIMHKXVDGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19538 SMILE Cc1coc2c(C)cc3C(C)=CC(=O)Oc3c12 C14H12O3 0 Marvin 26.1 7 2026-09-22 +C19538 InChI InChI=1S/C14H12O3/c1-7-5-11(15)17-14-10(7)4-8(2)13-12(14)9(3)6-16-13/h4-6H,1-3H3 C14H12O3 0 Marvin 26.1 7 2026-09-22 +C19538 InChIKey ZARUKNQGJBWWBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19539 SMILE Cc1cc(C)c(N)cc1C C9H13N 0 Marvin 26.1 7 2026-09-22 +C19539 InChI InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3 C9H13N 0 Marvin 26.1 7 2026-09-22 +C19539 InChIKey BMIPMKQAAJKBKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19540 SMILE Cc1cc(C)c(N)c(C)c1 C9H13N 0 Marvin 26.1 7 2026-09-22 +C19540 InChI InChI=1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3 C9H13N 0 Marvin 26.1 7 2026-09-22 +C19540 InChIKey KWVPRPSXBZNOHS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C16H13N3/c17-15-11-10-12-6-4-5-9-14(12)16(15)19-18-13-7-2-1-3-8-13/h1-11H,17H2/b19-18+ C16H13N3 0 Marvin 26.1 7 2026-09-22 +C19552 InChIKey KLCDQSGLLRINHY-VHEBQXMUSA-N Marvin 26.1 7 2026-09-22 +C19553 SMILE Cc1ccccc1\N=N\c1c(N)ccc2ccccc12 C17H15N3 0 Marvin 26.1 7 2026-09-22 +C19553 InChI InChI=1S/C17H15N3/c1-12-6-2-5-9-16(12)19-20-17-14-8-4-3-7-13(14)10-11-15(17)18/h2-11H,18H2,1H3/b20-19+ C17H15N3 0 Marvin 26.1 7 2026-09-22 +C19553 InChIKey BWLVSYUUKOQICP-FMQUCBEESA-N Marvin 26.1 7 2026-09-22 +C19556 SMILE CC1CN1P(=O)(N1CC1C)N1CC1C C9H18N3OP 0 Marvin 26.1 7 2026-09-22 +C19556 InChI InChI=1S/C9H18N3OP/c1-7-4-10(7)14(13,11-5-8(11)2)12-6-9(12)3/h7-9H,4-6H2,1-3H3 C9H18N3OP 0 Marvin 26.1 7 2026-09-22 +C19556 InChIKey AVUYXHYHTTVPRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19557 SMILE CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O C6H14O8S2 0 Marvin 26.1 7 2026-09-22 +C19557 InChI InChI=1S/C6H14O8S2/c1-15(9,10)13-3-5(7)6(8)4-14-16(2,11)12/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 C6H14O8S2 0 Marvin 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C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-22 +C19676 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C19676 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +C19677 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +C19677 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +C19677 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +C19678 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +C19678 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +C19678 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-22 +C19679 SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C19679 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +C19679 InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +C19680 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-22 +C19680 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-22 +C19680 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19681 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +C19681 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +C19681 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19682 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C19682 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b4-3-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +C19682 InChIKey VYSXESTVCZRDBA-LNGKRSAJSA-H Marvin 26.1 7 2026-09-22 +C19683 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C19683 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C19683 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-22 +C19684 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC(O)C1O C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C19684 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(37)30-8-9-58-27(42)14-4-3-5-15(36)19(14)38)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,36,38-40H,6-11H2,1-2H3,(H,30,37)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15?,16-,19?,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C19684 InChIKey FZYRZXMIVBMRTC-JKRHTJORSA-I Marvin 26.1 7 2026-09-22 +C19685 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +C19685 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +C19685 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-22 +C19686 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +C19686 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +C19686 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C19687 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19687 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19687 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +C19688 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19688 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-22 +C19688 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19689 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +C19689 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +C19689 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +C19690 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +C19690 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +C19690 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +C19691 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C18H31NO2S 0 Marvin 26.1 7 2026-09-22 +C19691 InChI InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C18H31NO2S 0 Marvin 26.1 7 2026-09-22 +C19691 InChIKey SYSLNQMKLROGCL-BCYUYYMPSA-N Marvin 26.1 7 2026-09-22 +C19693 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +C19693 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +C19693 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C19694 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-22 +C19694 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-22 +C19694 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +C19697 SMILE OCl HClO 0 Marvin 26.1 7 2026-09-22 +C19697 InChI InChI=1S/ClHO/c1-2/h2H HClO 0 Marvin 26.1 7 2026-09-22 +C19697 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19698 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-22 +C19698 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-22 +C19698 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C19699 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C19699 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +C19699 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19700 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +C19700 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +C19700 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-22 +C19701 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +C19701 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +C19701 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-22 +C19702 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-22 +C19702 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-22 +C19702 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-22 +C19703 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +C19703 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +C19703 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-22 +C19704 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(CC(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O6 -2 Marvin 26.1 7 2026-09-22 +C19704 InChI InChI=1S/C33H40N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,29,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21-/t15-,20-,25?,29-/m0/s1 C33H38N4O6 -2 Marvin 26.1 7 2026-09-22 +C19704 InChIKey QUHVVVWAQMRCSJ-IXXPHHLHSA-L Marvin 26.1 7 2026-09-22 +C19705 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1Cc1[nH]c2\C(C(=O)C(=O)c2c1C)=C1/N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H36N4O7 -2 Marvin 26.1 7 2026-09-22 +C19705 InChI InChI=1S/C33H38N4O7/c1-7-17-13(3)20(11-23-18(8-2)15(5)32(42)36-23)34-22(17)12-21-16(6)25-29(35-21)26(31(41)30(25)40)28-19(9-10-24(38)39)14(4)27(37-28)33(43)44/h8,14,19,23,27,34-35,37H,2,7,9-12H2,1,3-6H3,(H,36,42)(H,38,39)(H,43,44)/p-2/b28-26+/t14-,19-,23?,27-/m0/s1 C33H36N4O7 -2 Marvin 26.1 7 2026-09-22 +C19705 InChIKey RHKAAOSSVJEZNU-LHYWXDRZSA-L Marvin 26.1 7 2026-09-22 +C19706 SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C19706 InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +C19706 InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +C19707 SMILE CC(C)(O)[C@@H]1Cc2c(O1)ccc1C=CC(=O)Oc21 C14H14O4 0 Marvin 26.1 7 2026-09-22 +C19707 InChI InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m0/s1 C14H14O4 0 Marvin 26.1 7 2026-09-22 +C19707 InChIKey YRAQEMCYCSSHJG-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +C19708 SMILE C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +C19708 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19708 InChIKey YONHOSLUBQJXPR-UMVBOHGHSA-N Marvin 26.1 7 2026-09-22 +C19711 SMILE C[C@@H]1C[C@H](O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +C19711 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C19711 InChIKey QRPWLSKPROEDAH-KBUPBQIOSA-N Marvin 26.1 7 2026-09-22 +C19712 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +C19712 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +C19712 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +C19714 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +C19714 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-22 +C19714 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-22 +C19715 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +C19715 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +C19715 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +C19716 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C19716 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C19716 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +C19717 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +C19717 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +C19717 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +C19719 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +C19719 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +C19719 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +C19720 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C19720 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +C19720 InChIKey WXBLSQNZKMJACT-PIRUYWTCSA-F Marvin 26.1 7 2026-09-22 +C19721 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-22 +C19721 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-22 +C19721 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19724 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +C19724 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +C19724 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +C19725 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +C19725 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +C19725 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-22 +C19726 SMILE CC(=O)[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +C19726 InChI InChI=1S/C21H30O3/c1-12(22)17-11-18(24)19-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20+,21-/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C19726 InChIKey LEWIUXKKQXGQRR-XCEZYFHXSA-N Marvin 26.1 7 2026-09-22 +C19727 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-22 +C19727 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-22 +C19727 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19728 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H40O 0 Marvin 26.1 7 2026-09-22 +C19728 InChI InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H40O 0 Marvin 26.1 7 2026-09-22 +C19728 InChIKey DFMMVLFMMAQXHZ-DOKBYWHISA-N Marvin 26.1 7 2026-09-22 +C19729 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=O C10H12O2 0 Marvin 26.1 7 2026-09-22 +C19729 InChI InChI=1S/C10H12O2/c1-9(6-7-11)4-3-5-10(2)8-12/h3-8H,1-2H3/b4-3+,9-6+,10-5+ C10H12O2 0 Marvin 26.1 7 2026-09-22 +C19729 InChIKey PPJGVKZRXCHMCC-LNFQZQFXSA-N Marvin 26.1 7 2026-09-22 +C19730 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-22 +C19730 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-22 +C19730 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-22 +C19731 SMILE CC1=C(C=O)C(C)(C)C[C@H](O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C19731 InChI InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h6,8,12H,4-5H2,1-3H3/t8-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +C19731 InChIKey SWPMTVXRLXPNDP-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +C19732 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19732 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19732 InChIKey NTWLPZMPTFQYQI-FLZFTVBESA-N Marvin 26.1 7 2026-09-22 +C19733 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19733 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19733 InChIKey ZEGUWBQDYDXBNS-FVFJQADASA-N Marvin 26.1 7 2026-09-22 +C19734 SMILE C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C19734 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19734 InChIKey SPCXZDDGSGTVAW-XIDUGBJDSA-N Marvin 26.1 7 2026-09-22 +C19735 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +C19735 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19735 InChIKey YMBFCQPIMVLNIU-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +C19736 SMILE CC(C)=CCC[C@]1(C)[C@@H]2CC3[C@@H](C2)C13C C15H24 0 Marvin 26.1 7 2026-09-22 +C19736 InChI InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13?,14+,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19736 InChIKey KWFJIXPIFLVMPM-HTXFPXQUSA-N Marvin 26.1 7 2026-09-22 +C19737 SMILE CC(C)=CCC[C@@]1(C)[C@@H]2C[C@H]1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +C19737 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19737 InChIKey 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InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-22 +C19761 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-22 +C19762 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-22 +C19762 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-22 +C19762 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-22 +C19763 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +C19763 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +C19763 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-22 +C19764 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C\C=C(/C)\C=C\C=C(\C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-22 +C19764 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11-,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30- C40H60 0 Marvin 26.1 7 2026-09-22 +C19764 InChIKey BIWLELKAFXRPDE-LMARSQGMSA-N Marvin 26.1 7 2026-09-22 +C19765 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-22 +C19765 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-22 +C19765 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-22 +C19766 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +C19766 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +C19766 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +C19767 SMILE CC(C)=CCc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +C19767 InChI InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1 C16H20N2O2 0 Marvin 26.1 7 2026-09-22 +C19767 InChIKey OLFAGKNOXHVNHG-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +C19768 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-22 +C19768 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-22 +C19768 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +C19769 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +C19769 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +C19769 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-22 +C19770 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +C19770 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +C19770 InChIKey NMEMTQKUEVNSPV-YVNCZSHWSA-J Marvin 26.1 7 2026-09-22 +C19771 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-22 +C19771 InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20?,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-22 +C19771 InChIKey NFWZJXFBUKDGOX-CAXDFTLSSA-H Marvin 26.1 7 2026-09-22 +C19772 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +C19772 InChI InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +C19772 InChIKey WADQQVAMGZIDFQ-ZMDJJFASSA-L Marvin 26.1 7 2026-09-22 +C19773 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C19773 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C19773 InChIKey QIGJYVCQYDKYDW-LBGGPIGOSA-N Marvin 26.1 7 2026-09-22 +C19774 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-22 +C19774 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-22 +C19774 InChIKey VKSIIEJIUCAGDU-INGYFCGZSA-M Marvin 26.1 7 2026-09-22 +C19775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C19775 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +C19775 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-22 +C19776 SMILE OP([O-])(=O)OP([O-])(=O)OCC(COC([*])=O)OC([*])=O C5H6O11P2R2 -2 Marvin 26.1 7 2026-09-22 +C19777 SMILE [NH3+][C@H]1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-22 +C19777 InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NO2 1 Marvin 26.1 7 2026-09-22 +C19777 InChIKey QJPWUUJVYOJNMH-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +C19778 SMILE [O-]C(=N)[C@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +C19778 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m1/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +C19778 InChIKey BRYCUMKDWMEGMK-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C19779 SMILE [NH3+]CCC(O)=N C3H9N2O 1 Marvin 26.1 7 2026-09-22 +C19779 InChI InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)/p+1 C3H9N2O 1 Marvin 26.1 7 2026-09-22 +C19779 InChIKey RSDOASZYYCOXIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C19780 SMILE [O-]C(=O)[C@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C19780 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m1/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C19780 InChIKey JSSXHAMIXJGYCS-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +C19781 SMILE [O-]C(=N)[C@@H]1CCC[NH2+]1 C5H10N2O 0 Marvin 26.1 7 2026-09-22 +C19781 InChI InChI=1S/C5H10N2O/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)/t4-/m0/s1 C5H10N2O 0 Marvin 26.1 7 2026-09-22 +C19781 InChIKey VLJNHYLEOZPXFW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C19782 SMILE [O-]C(=N)[C@@H]1C[NH2+]CCN1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +C19782 InChI InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/t4-/m0/s1 C5H11N3O 0 Marvin 26.1 7 2026-09-22 +C19782 InChIKey BRYCUMKDWMEGMK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C19783 SMILE [O-]C(=O)[C@@H]1CNCC[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C19783 InChI InChI=1S/C5H10N2O2/c8-5(9)4-3-6-1-2-7-4/h4,6-7H,1-3H2,(H,8,9)/t4-/m0/s1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +C19783 InChIKey JSSXHAMIXJGYCS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C19784 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C19784 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +C19784 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-22 +C19785 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+][C@H]2[C@H](N1)C([O-])=NC[C@H]2O C19H34N8O8 0 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +C19787 InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-22 +C19787 InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-22 +C19788 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C19788 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +C19788 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19789 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-22 +C19789 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-22 +C19789 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19790 SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2R 0 Marvin 26.1 7 2026-09-22 +C19791 SMILE 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InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-22 +C19793 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-22 +C19794 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +C19794 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +C19794 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-22 +C19795 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-22 +C19795 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-17,19-21,23-30,41H,13,18,22,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-22 +C19795 InChIKey CNYVJTJLUKKCGM-RGGGOQHISA-N Marvin 26.1 7 2026-09-22 +C19796 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +C19796 InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)43-25-19(34)16-13(31)5-10(40-27-23(38)21(36)18(33)15(7-28)42-27)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26-,27+/m0/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +C19796 InChIKey MCTZMXCUYPDYNE-AHHFARBASA-N Marvin 26.1 7 2026-09-22 +C19797 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-22 +C19797 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-22 +C19797 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-22 +C19798 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-22 +C19798 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-22 +C19798 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-22 +C19799 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +C19799 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +C19799 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-22 +C19800 SMILE OCc1cccc(Oc2ccccc2)c1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +C19800 InChI InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2 C13H12O2 0 Marvin 26.1 7 2026-09-22 +C19800 InChIKey KGANAERDZBAECK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19801 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)C2C1)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC4 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19801 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22?,23?,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19801 InChIKey MCSMMGJCXCBSKD-KTLHYBCNSA-N Marvin 26.1 7 2026-09-22 +C19802 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H](NC([*])=O)C(=O)N[*] C12H19N3O8R2 0 Marvin 26.1 7 2026-09-22 +C19803 SMILE C[C@@H](O)[C@H](NC([*])=O)C(=O)N[*] C5H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +C19804 SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](NC([*])=O)C(=O)N[*] C13H21N3O8R2 0 Marvin 26.1 7 2026-09-22 +C19805 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-22 +C19805 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-22 +C19805 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-22 +C19806 SMILE [O-]C(=O)CC(CC([O-])=O)C([O-])=O C6H5O6 -3 Marvin 26.1 7 2026-09-22 +C19806 InChI InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O6 -3 Marvin 26.1 7 2026-09-22 +C19806 InChIKey KQTIIICEAUMSDG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C19807 SMILE COc1cc(cc(OC)c1OC)C1=CC(=O)c2c(O)cc([O-])cc2O1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C19807 InChI InChI=1S/C18H16O7/c1-22-15-4-9(5-16(23-2)18(15)24-3)13-8-12(21)17-11(20)6-10(19)7-14(17)25-13/h4-8,19-20H,1-3H3/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +C19807 InChIKey CPCPHNWWTJLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19808 SMILE COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O8 0 Marvin 26.1 7 2026-09-22 +C19808 InChI InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H18O8 0 Marvin 26.1 7 2026-09-22 +C19808 InChIKey LPRNQMUKVDHCFX-RKQHYHRCSA-N Marvin 26.1 7 2026-09-22 +C19809 SMILE [O-]C(=N)[C@@H]1CCCC[NH2+]1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +C19809 InChI InChI=1S/C6H12N2O/c7-6(9)5-3-1-2-4-8-5/h5,8H,1-4H2,(H2,7,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +C19809 InChIKey XIMBESZRBTVIOD-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +C19810 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +C19810 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C19810 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-22 +C19811 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C29H39O2R 0 Marvin 26.1 7 2026-09-22 +C19812 SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)C=O C14H17OR 0 Marvin 26.1 7 2026-09-22 +C19813 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +C19813 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +C19813 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-22 +C19814 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +C19814 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C19814 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-22 +C19815 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C19815 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C19815 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-22 +C19816 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@H](C)[C@H]2CCC(=C)C=C12 C20H32 0 Marvin 26.1 7 2026-09-22 +C19816 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3/t16-,17-,18+,19+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C19816 InChIKey DTMNMDQQDKQKIE-INDMIFKZSA-N Marvin 26.1 7 2026-09-22 +C19817 SMILE C[C@@]1(O)C[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)CCCC(C)(C)[C@@H]1CC3 C20H34O 0 Marvin 26.1 7 2026-09-22 +C19817 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15+,16-,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +C19817 InChIKey FZSRMADKTOBCNT-LZHQGQFHSA-N Marvin 26.1 7 2026-09-22 +C19818 SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-22 +C19818 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-22 +C19818 InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19819 SMILE C[C@H](CCC=C(C)C)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +C19819 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22?,24?,25?,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19819 InChIKey WSPRAEIJBDUDRX-UPBIWNDXSA-N Marvin 26.1 7 2026-09-22 +C19820 SMILE CC(C)=CCC\C(C)=C1\CC[C@@]2(C)C1CCC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +C19820 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,23-26,31H,9,11-19H2,1-8H3/b22-21-/t23?,24?,25?,26-,28-,29-,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19820 InChIKey CKYVHRSYUPJCLG-BIUZNXKKSA-N Marvin 26.1 7 2026-09-22 +C19821 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19821 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19821 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19822 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19822 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19822 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C19823 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C19823 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C19823 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-22 +C19824 SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +C19825 SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +C19826 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19826 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +C19826 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +C19827 SMILE CCCCC\C=C/C=C/O\C=C\CCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C19827 InChI InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-21-17-14-11-8-6-9-12-15-18(19)20/h7,10,13-14,16-17H,2-6,8-9,11-12,15H2,1H3,(H,19,20)/p-1/b10-7-,16-13+,17-14+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +C19827 InChIKey HHZKKFXQEIBVEV-CXXUKANQSA-M Marvin 26.1 7 2026-09-22 +C19828 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19828 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19828 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-22 +C19829 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19829 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19829 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-22 +C19830 SMILE [NH3+][C@@H]1[C@@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +C19830 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-22 +C19830 InChIKey XBTXTLKLSHACSS-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +C19831 SMILE [NH3+][C@H]1[C@@H](C=CCC1=O)C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +C19831 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-2,4,6H,3,8H2,(H,10,11)/t4-,6+/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-22 +C19831 InChIKey AQGCSVBPRRQXIN-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +C19832 SMILE C[C@@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +C19832 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26-,27-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19832 InChIKey DGAGPZOBTQYNRE-NQCQTZSJSA-N Marvin 26.1 7 2026-09-22 +C19833 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)C2=C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19833 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-24,31H,9-18H2,1-8H3/t20-,22+,23-,24+,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19833 InChIKey QMUXVPRGNJLGRT-PNTWTTAKSA-N Marvin 26.1 7 2026-09-22 +C19834 SMILE CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H50 0 Marvin 26.1 7 2026-09-22 +C19834 InChI InChI=1S/C30H50/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h11,23-26H,3,9-10,12-20H2,1-2,4-8H3/t23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-22 +C19834 InChIKey SEXOMBPXHYAKHY-YCJSVCQFSA-N Marvin 26.1 7 2026-09-22 +C19835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +C19835 InChI InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-21-28-27(6)20-22-29(31)30(28,7)8/h13-15,18,20,28-29,31H,9-12,16-17,19,21-22H2,1-8H3/b24-14+,25-18+,26-15+/t28-,29+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19835 InChIKey CIDHBCQEXDUWEB-HJSIMFEZSA-N Marvin 26.1 7 2026-09-22 +C19836 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C19836 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +C19836 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-22 +C19837 SMILE [O-]C(=O)c1c[nH]c2ccccc12 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +C19837 InChI InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +C19837 InChIKey KMAKOBLIOCQGJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19838 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +C19838 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +C19838 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-22 +C19839 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-22 +C19839 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-22 +C19839 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-22 +C19840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-22 +C19840 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-22 +C19840 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-22 +C19841 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-22 +C19841 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-22 +C19841 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-22 +C19843 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +C19843 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +C19843 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +C19844 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C([O-])=O C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C19844 InChI InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/p-1/t4-,6+/m0/s1 C8H9Cl2O2 -1 Marvin 26.1 7 2026-09-22 +C19844 InChIKey LLMLSUSAKZVFOA-UJURSFKZSA-M Marvin 26.1 7 2026-09-22 +C19845 SMILE [O-]C(=O)CCCCCC(=O)S[*] C7H10O3RS -1 Marvin 26.1 7 2026-09-22 +C19846 SMILE COC(=O)CCCCCC(=O)S[*] C8H13O3RS 0 Marvin 26.1 7 2026-09-22 +C19848 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 +C19848 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 +C19848 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-22 +C19850 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +C19850 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +C19850 InChIKey SYTZKXOAVUXHFS-MFXOAIQNSA-O Marvin 26.1 7 2026-09-22 +C19851 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-22 +C19851 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-22 +C19851 InChIKey NPSPRYXPOGPCPM-KEOHHSTQSA-L Marvin 26.1 7 2026-09-22 +C19852 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +C19852 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +C19852 InChIKey NTXGVHCCXVHYCL-RTRZQXHFSA-K Marvin 26.1 7 2026-09-22 +C19854 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C79H127O28P2 -3 Marvin 26.1 7 2026-09-22 +C19854 InChI InChI=1S/C79H130O28P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(47-82)101-78)102-77-70(91)72(63(84)60(46-81)99-77)103-79-74(65(86)62(83)59(45-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h23,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-22 +C19854 InChIKey BZESDHPZHQIIGZ-LNZPCPEVSA-K Marvin 26.1 7 2026-09-22 +C19855 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +C19855 InChI InChI=1S/C73H122O22P2/c1-48(2)23-13-24-49(3)25-14-26-50(4)27-15-28-51(5)29-16-30-52(6)31-17-32-53(7)33-18-34-54(8)35-19-36-55(9)37-20-38-56(10)39-21-40-57(11)41-22-42-58(12)43-44-88-96(84,85)95-97(86,87)94-73-67(82)65(80)69(61(47-76)91-73)92-72-68(83)70(63(78)60(46-75)90-72)93-71-66(81)64(79)62(77)59(45-74)89-71/h23,25,27,29,31,33,35,37,39,41,43,59-83H,13-22,24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b49-25+,50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-/t59-,60-,61-,62-,63-,64+,65-,66+,67-,68-,69-,70+,71-,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +C19855 InChIKey USQFNTGHPUIHAS-KQIVHAJBSA-L Marvin 26.1 7 2026-09-22 +C19856 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +C19856 InChI InChI=1S/C67H112O17P2/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-79-85(75,76)84-86(77,78)83-67-64(74)62(72)65(59(46-69)81-67)82-66-63(73)61(71)60(70)58(45-68)80-66/h23,25,27,29,31,33,35,37,39,41,43,58-74H,13-22,24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60-,61+,62-,63-,64-,65-,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +C19856 InChIKey HHYLATBINJGPSB-DJAXFCFISA-L Marvin 26.1 7 2026-09-22 +C19857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +C19857 InChI InChI=1S/C85H140O33P2/c1-49(2)23-13-24-50(3)25-14-26-51(4)27-15-28-52(5)29-16-30-53(6)31-17-32-54(7)33-18-34-55(8)35-19-36-56(9)37-20-38-57(10)39-21-40-58(11)41-22-42-59(12)43-44-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(48-89)111-84)112-83-74(100)76(66(92)62(47-88)109-83)113-85-78(68(94)65(91)61(46-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(45-86)108-81/h23,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,13-22,24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b50-25+,51-27+,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71+,72-,73-,74-,75-,76+,77+,78+,79+,81+,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +C19857 InChIKey XFMBRXXBELNQLT-OAHMHHMFSA-K Marvin 26.1 7 2026-09-22 +C19863 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19863 InChI InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,27-,28+,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +C19863 InChIKey YDNYDUBBAZTLTQ-LIVJDELJSA-N Marvin 26.1 7 2026-09-22 +C19864 SMILE CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +C19864 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +C19864 InChIKey RLLPVAHGXHCWKJ-PKOBYXMFSA-N Marvin 26.1 7 2026-09-22 +C19865 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C42H67O14 -1 Marvin 26.1 7 2026-09-22 +C19865 InChI InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/p-1/t21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1 C42H67O14 -1 Marvin 26.1 7 2026-09-22 +C19865 InChIKey OKIHRVKXRCAJFQ-AHBDIROXSA-M Marvin 26.1 7 2026-09-22 +C19866 SMILE CCCCCCCCCCCCC\C=C/C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C39H69N2O18R 0 Marvin 26.1 7 2026-09-22 +C19867 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C26H33O9 -1 Marvin 26.1 7 2026-09-22 +C19867 InChI InChI=1S/C26H34O9/c1-16(11-7-13-18(3)24(31)32)9-5-6-10-17(2)12-8-14-19(4)25(33)35-26-23(30)22(29)21(28)20(15-27)34-26/h5-14,20-23,26-30H,15H2,1-4H3,(H,31,32)/p-1/b6-5+,11-7+,12-8+,16-9+,17-10+,18-13+,19-14+/t20-,21-,22+,23-,26+/m1/s1 C26H33O9 -1 Marvin 26.1 7 2026-09-22 +C19867 InChIKey ZVGODNZUEWDIPM-YXRLTKITSA-M Marvin 26.1 7 2026-09-22 +C19868 SMILE C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C32H44O14 0 Marvin 26.1 7 2026-09-22 +C19868 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(41)45-31-27(39)25(37)23(35)21(15-33)43-31)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(40)26(38)24(36)22(16-34)44-32/h5-14,21-28,31-40H,15-16H2,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31+,32+/m1/s1 C32H44O14 0 Marvin 26.1 7 2026-09-22 +C19868 InChIKey QBZWPZHDUZGTLS-IIDMIUPYSA-N Marvin 26.1 7 2026-09-22 +C19869 SMILE C\C(\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C32H43O14 -1 Marvin 26.1 7 2026-09-22 +C19869 InChI InChI=1S/C32H44O14/c1-17(11-7-13-19(3)29(40)41)9-5-6-10-18(2)12-8-14-20(4)30(42)46-32-28(39)26(37)24(35)22(45-32)16-43-31-27(38)25(36)23(34)21(15-33)44-31/h5-14,21-28,31-39H,15-16H2,1-4H3,(H,40,41)/p-1/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+/t21-,22-,23-,24-,25+,26+,27-,28-,31-,32+/m1/s1 C32H43O14 -1 Marvin 26.1 7 2026-09-22 +C19869 InChIKey VULLCGFNYWDRHL-YJOFKXFJSA-M Marvin 26.1 7 2026-09-22 +C19870 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C88H138O35P2 -4 Marvin 26.1 7 2026-09-22 +C19870 InChI InChI=1S/C88H142O35P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-111-124(106,107)123-125(108,109)122-85-73(100)68(95)75(63(48-91)114-85)116-84-74(101)77(66(93)62(47-90)112-84)117-86-79(67(94)65(92)61(46-89)113-86)119-83-72(99)70(97)78(80(120-83)81(102)103)118-82-71(98)69(96)76-64(115-82)49-110-88(13,121-76)87(104)105/h24,26,28,30,32,34,36,38,40,42,44,61-80,82-86,89-101H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-4/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-,76-,77+,78+,79+,80+,82+,83-,84+,85-,86-,88?/m1/s1 C88H138O35P2 -4 Marvin 26.1 7 2026-09-22 +C19870 InChIKey RIYSMWRELQLQLB-JFOSXXDBSA-J Marvin 26.1 7 2026-09-22 +C19872 SMILE CC1=NC=C(CN=C[O-])C(=[NH2+])[N-]1 C7H9N4O -1 Marvin 26.1 7 2026-09-22 +C19872 InChI InChI=1S/C7H9N4O/c1-5-10-3-6(2-9-4-12)7(8)11-5/h3-4H,2H2,1H3,(H2-,8,9,10,11,12)/q-1 C7H9N4O -1 Marvin 26.1 7 2026-09-22 +C19872 InChIKey ROONIIHRPLCJLR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19873 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-22 +C19873 InChI InChI=1S/C28H48O6/c1-14(13-29)15(2)25(33)26(34)16(3)18-6-7-19-17-10-22(30)21-11-23(31)24(32)12-28(21,5)20(17)8-9-27(18,19)4/h14-21,23-26,29,31-34H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-22 +C19873 InChIKey GIHKVCBPOTYEGP-ONRHPJNDSA-N Marvin 26.1 7 2026-09-22 +C19874 SMILE CC(CO)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CCC2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O7 0 Marvin 26.1 7 2026-09-22 +C19874 InChI InChI=1S/C28H48O7/c1-14(12-29)15(2)24(32)25(33)16(3)18-6-7-19-17-13-35-26(34)21-10-22(30)23(31)11-28(21,5)20(17)8-9-27(18,19)4/h14-25,29-33H,6-13H2,1-5H3/t14?,15-,16-,17-,18+,19?,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O7 0 Marvin 26.1 7 2026-09-22 +C19874 InChIKey WPKOZIBAIWHRJZ-OCTQOMDMSA-N Marvin 26.1 7 2026-09-22 +C19875 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +C19875 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +C19875 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-22 +C19876 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +C19876 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +C19876 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-22 +C19877 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +C19877 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +C19877 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-22 +C19878 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19878 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19878 InChIKey SDADNVAZGVDAIM-QTNLNCNHSA-L Marvin 26.1 7 2026-09-22 +C19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +C19879 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +C19879 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-22 +C19880 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19880 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19880 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-22 +C19881 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +C19881 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +C19881 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-22 +C19882 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19882 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +C19882 InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-22 +C19883 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-22 +C19883 InChI InChI=1S/C89H163N3O40P2/c1-5-9-13-17-21-25-29-33-37-41-56(95)45-67(102)91-71-81(125-69(104)47-58(97)43-39-35-31-27-23-19-15-11-7-3)76(109)65(123-84(71)131-133(115,116)117)54-121-83-72(92-68(103)46-57(96)42-38-34-30-26-22-18-14-10-6-2)82(126-70(105)48-59(98)44-40-36-32-28-24-20-16-12-8-4)80(130-134(118,119)132-85-77(110)73(106)60(90)53-120-85)66(124-83)55-122-88(86(111)112)50-64(75(108)79(128-88)63(101)52-94)127-89(87(113)114)49-61(99)74(107)78(129-89)62(100)51-93/h56-66,71-85,93-101,106-110H,5-55,90H2,1-4H3,(H,91,102)(H,92,103)(H,111,112)(H,113,114)(H,118,119)(H2,115,116,117)/p-6/t56-,57-,58-,59-,60+,61-,62-,63-,64-,65-,66-,71-,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,88-,89-/m1/s1 C89H157N3O40P2 -6 Marvin 26.1 7 2026-09-22 +C19883 InChIKey QIVGFRSPDCVBFZ-FMIAHSSQSA-H Marvin 26.1 7 2026-09-22 +C19884 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-22 +C19884 InChI InChI=1S/C73H139N3O26P2/c1-5-9-13-17-21-25-29-33-37-41-52(78)45-59(82)75-63-69(98-61(84)47-54(80)43-39-35-31-27-23-19-15-11-7-3)66(87)58(97-72(63)101-104(92,93)102-73-67(88)65(86)56(74)50-94-73)51-95-71-64(76-60(83)46-53(79)42-38-34-30-26-22-18-14-10-6-2)70(68(57(49-77)96-71)100-103(89,90)91)99-62(85)48-55(81)44-40-36-32-28-24-20-16-12-8-4/h52-58,63-73,77-81,86-88H,5-51,74H2,1-4H3,(H,75,82)(H,76,83)(H,92,93)(H2,89,90,91)/p-4/t52-,53-,54-,55-,56+,57-,58-,63-,64-,65+,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1 C73H135N3O26P2 -4 Marvin 26.1 7 2026-09-22 +C19884 InChIKey TYGQMXOPLFWYPM-ISFHUDAKSA-J Marvin 26.1 7 2026-09-22 +C19885 SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +C19886 SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7R -2 Marvin 26.1 7 2026-09-22 +C19887 SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10PR -3 Marvin 26.1 7 2026-09-22 +C19888 SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6R -1 Marvin 26.1 7 2026-09-22 +C19889 SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5R 0 Marvin 26.1 7 2026-09-22 +C19890 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-22 +C19890 InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114-,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-22 +C19890 InChIKey LXMYMRJTVHRJDS-QKIYZXJESA-H Marvin 26.1 7 2026-09-22 +C19891 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +C19891 InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +C19891 InChIKey CDAISMWEOUEBRE-LKPKBOIGSA-N Marvin 26.1 7 2026-09-22 +C19892 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-22 +C19892 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-22 +C19892 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-22 +C19893 SMILE CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +C19893 InChI InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C19893 InChIKey WMOPMQRJLLIEJV-DOMZBBRYSA-N Marvin 26.1 7 2026-09-22 +C19894 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-22 +C19894 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-22 +C19894 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-22 +C19895 SMILE COc1ccc(cc1)C1CC(=O)c2ccccc2O1 C16H14O3 0 Marvin 26.1 7 2026-09-22 +C19895 InChI InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3 C16H14O3 0 Marvin 26.1 7 2026-09-22 +C19895 InChIKey QIUYUYOXCGBABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19896 SMILE Oc1ccc(cc1)C1CC(=O)c2ccccc2O1 C15H12O3 0 Marvin 26.1 7 2026-09-22 +C19896 InChI InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 C15H12O3 0 Marvin 26.1 7 2026-09-22 +C19896 InChIKey ZLHVIYHWWQYJID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19897 SMILE OC1=NCC\C(=C2\NC(=[NH2+])N=C2[O-])c2cc[nH]c12 C11H11N5O2 0 Marvin 26.1 7 2026-09-22 +C19897 InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6- C11H11N5O2 0 Marvin 26.1 7 2026-09-22 +C19897 InChIKey JYRJOQGKGMHTOO-VURMDHGXSA-N Marvin 26.1 7 2026-09-22 +C19898 SMILE O[C@@]12CC\C=C\CCCC[NH+]3CC[C@@H](C(=C1)c1nccc4c5ccccc5[nH]c14)[C@]1(C[C@@H]4\C=C/CCCC[NH+]4[C@@H]21)C3 C36H46N4O 2 Marvin 26.1 7 2026-09-22 +C19898 InChI InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/p+2/b4-1+,13-7-/t26-,30-,34+,35-,36-/m0/s1 C36H46N4O 2 Marvin 26.1 7 2026-09-22 +C19898 InChIKey FUCSLKWLLSEMDQ-SHIWRGCWSA-P Marvin 26.1 7 2026-09-22 +C19899 SMILE COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)[C@@H](OC(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](C(C)C)[NH+](C)C)C(C)C)C(C)C C45H68N6O9 0 Marvin 26.1 7 2026-09-22 +C19899 InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32?,33-,36-,37-,38-,39-/m0/s1 C45H68N6O9 0 Marvin 26.1 7 2026-09-22 +C19899 InChIKey LQKSHSFQQRCAFW-CTESYDLCSA-N Marvin 26.1 7 2026-09-22 +C19900 SMILE CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C C27H40O4 0 Marvin 26.1 7 2026-09-22 +C19900 InChI InChI=1S/C27H40O4/c1-17(30)31-23-14-22-25(4)12-7-11-24(2,3)20(25)10-13-26(22,5)21-9-8-18(15-28)19(16-29)27(21,23)6/h8,15-16,19-23H,7,9-14H2,1-6H3/t19-,20-,21-,22+,23+,25-,26-,27+/m0/s1 C27H40O4 0 Marvin 26.1 7 2026-09-22 +C19900 InChIKey ADWFEADZGIHPDE-VYGQJASISA-N Marvin 26.1 7 2026-09-22 +C19901 SMILE C\C(CC\C=C(/C)CCC1=C(C)CCCC1(C)C)=C/CCC1=CC(=O)OC1O C25H38O3 0 Marvin 26.1 7 2026-09-22 +C19901 InChI InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+ C25H38O3 0 Marvin 26.1 7 2026-09-22 +C19901 InChIKey JPWPYTMXSXYUPG-QZPYEDBESA-N Marvin 26.1 7 2026-09-22 +C19902 SMILE CC(C)[C@H]1CC(O)O[C@H](C1)[C@@H](C)[C@H]1CC(=O)[C@@H]2[C@@H]3[C@@H](O)[C@H](O)[C@H]4[C@@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O7 0 Marvin 26.1 7 2026-09-22 +C19902 InChI InChI=1S/C29H48O7/c1-13(2)15-10-20(36-21(32)11-15)14(3)17-12-19(31)23-22-16(6-8-29(17,23)5)28(4)9-7-18(30)25(33)24(28)27(35)26(22)34/h13-18,20-27,30,32-35H,6-12H2,1-5H3/t14-,15+,16-,17+,18+,20+,21?,22+,23+,24+,25-,26+,27+,28+,29+/m0/s1 C29H48O7 0 Marvin 26.1 7 2026-09-22 +C19902 InChIKey IRHVLQMEQPABHG-GHFTVTFTSA-N Marvin 26.1 7 2026-09-22 +C19903 SMILE CC(C)CCC(=C)COC(=O)[C@@H](O)C\C=C/C[C@H]1O[C@@H]2C[C@H](OC(=O)\C=C/C=C/C[C@@H]3C[C@@H](O)[C@H](C)[C@@H](O3)\C=C(/C)\C=C/C\C=C\2)[C@]1(C)CO C41H60O9 0 Marvin 26.1 7 2026-09-22 +C19903 InChI InChI=1S/C41H60O9/c1-28(2)21-22-30(4)26-47-40(46)34(43)18-13-14-19-37-41(6,27-42)38-25-33(49-37)17-10-7-9-15-29(3)23-36-31(5)35(44)24-32(48-36)16-11-8-12-20-39(45)50-38/h8-15,17,20,23,28,31-38,42-44H,4,7,16,18-19,21-22,24-27H2,1-3,5-6H3/b11-8+,14-13-,15-9-,17-10+,20-12-,29-23+/t31-,32+,33-,34-,35+,36-,37+,38-,41+/m0/s1 C41H60O9 0 Marvin 26.1 7 2026-09-22 +C19903 InChIKey XYYABYHBQHRGAT-QMGAAPKKSA-N Marvin 26.1 7 2026-09-22 +C19904 SMILE C[C@H]1CC[C@@H]2C[C@H](C[C@@](O)(O2)[C@@H]2CSC([O-])=N2)OC(=O)\C=C(C)/CC\C=C/1 C20H28NO5S -1 Marvin 26.1 7 2026-09-22 +C19904 InChI InChI=1S/C20H29NO5S/c1-13-5-3-4-6-14(2)9-18(22)25-16-10-15(8-7-13)26-20(24,11-16)17-12-27-19(23)21-17/h3,5,9,13,15-17,24H,4,6-8,10-12H2,1-2H3,(H,21,23)/p-1/b5-3-,14-9-/t13-,15-,16-,17+,20-/m1/s1 C20H28NO5S -1 Marvin 26.1 7 2026-09-22 +C19904 InChIKey NSHPHXHGRHSMIK-JRIKCGFMSA-M Marvin 26.1 7 2026-09-22 +C19905 SMILE COc1ccc(\C=C2/CCCN=C2c2cccnc2)c(OC)c1 C19H20N2O2 0 Marvin 26.1 7 2026-09-22 +C19905 InChI InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+ C19H20N2O2 0 Marvin 26.1 7 2026-09-22 +C19905 InChIKey RPYWXZCFYPVCNQ-RVDMUPIBSA-N Marvin 26.1 7 2026-09-22 +C19907 SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-22 +C19907 InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-22 +C19907 InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19908 SMILE CC1=CC[C@]2(CC1)C(=C)CCCC2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C19908 InChI InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19908 InChIKey WLNGPDPILFYWKF-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C19909 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +C19909 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +C19909 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-22 +C19910 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +C19910 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11-/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +C19910 InChIKey SQVRNKJHWKZAKO-PFQGKNLYSA-L Marvin 26.1 7 2026-09-22 +C19911 SMILE [O-]C(=O)C[NH2+]CC([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +C19911 InChI InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +C19911 InChIKey NBZBKCUXIYYUSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19912 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OCC(CO[*])O[*] C25H41NO7PR2 -1 Marvin 26.1 7 2026-09-22 +C19913 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCOP([O-])([O-])=O C22H36NO5P -2 Marvin 26.1 7 2026-09-22 +C19913 InChI InChI=1S/C22H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21-28-29(25,26)27/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)(H2,25,26,27)/p-2/b7-6-,10-9-,13-12-,16-15- C22H36NO5P -2 Marvin 26.1 7 2026-09-22 +C19913 InChIKey PZPHIQQEQWCEGG-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +C19914 SMILE CCCCCCC(=O)CCCCCC\C=C\C[C@@H](O)[C@H](O)C([NH3+])(CO)C([O-])=O C21H39NO6 0 Marvin 26.1 7 2026-09-22 +C19914 InChI InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 C21H39NO6 0 Marvin 26.1 7 2026-09-22 +C19914 InChIKey ZZIKIHCNFWXKDY-GNTQXERDSA-N Marvin 26.1 7 2026-09-22 +C19915 SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +C19915 InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +C19915 InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19916 SMILE CC(C)(Cl)[C@H](Br)CCC(Cl)(CBr)C(Cl)=C C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-22 +C19916 InChI InChI=1S/C10H15Br2Cl3/c1-7(13)10(15,6-11)5-4-8(12)9(2,3)14/h8H,1,4-6H2,2-3H3/t8-,10-/m1/s1 C10H15Br2Cl3 0 Marvin 26.1 7 2026-09-22 +C19916 InChIKey OVLCIYBVQSJPKK-PSASIEDQSA-N Marvin 26.1 7 2026-09-22 +C19917 SMILE C[C@H]1C\C(C)=C\C=C/C(=O)O[C@@H](Cc2nc(cs2)[C@@H](C)C[C@@H]([NH3+])CC(=O)O1)\C=C(/C)\C=C\C(\C)=C\C[NH+](C)C C31H47N3O4S 2 Marvin 26.1 7 2026-09-22 +C19917 InChI InChI=1S/C31H45N3O4S/c1-21(13-14-34(6)7)11-12-23(3)16-27-19-29-33-28(20-39-29)24(4)17-26(32)18-31(36)37-25(5)15-22(2)9-8-10-30(35)38-27/h8-13,16,20,24-27H,14-15,17-19,32H2,1-7H3/p+2/b10-8-,12-11+,21-13+,22-9+,23-16+/t24-,25-,26+,27+/m0/s1 C31H47N3O4S 2 Marvin 26.1 7 2026-09-22 +C19917 InChIKey DSPNTLCJTJBXTD-IRNRRZNASA-P Marvin 26.1 7 2026-09-22 +C19918 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +C19918 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,15,21-22,24-26,31H,9,11-14,16-19H2,1-8H3/t21-,22-,24-,25+,26+,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C19918 InChIKey MLVSYGCURCOSKP-FXCPCPCLSA-N Marvin 26.1 7 2026-09-22 +C19919 SMILE [Cl-].Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N C20H19ClN4 0 Marvin 26.1 7 2026-09-22 +C19919 InChI InChI=1S/C20H18N4.ClH/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17;/h3-11H,1-2H3,(H3,21,22);1H C20H19ClN4 0 Marvin 26.1 7 2026-09-22 +C19919 InChIKey OARRHUQTFTUEOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19920 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-22 +C19920 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H54O2 0 Marvin 26.1 7 2026-09-22 +C19920 InChIKey HNYJHQMUSVNWPV-DRCJTWAYSA-N Marvin 26.1 7 2026-09-22 +C19921 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +C19921 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-22 +C19921 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-22 +C19928 SMILE OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C(\[S-])=C(/S)c1[c-]nc2[N-]C(=[NH2+])N=C([O-])c2n1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-22 +C19928 InChI InChI=1S/C20H21N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h4,6-7,10-11,18,31-33H,2-3H2,(H8-2,21,22,23,25,26,27,28,29,34,35,36,37,38,39,46,47)/q-3/p-3/t6?,7-,10-,11-,18-/m1/s1 C20H18N10O13P2S2 -6 Marvin 26.1 7 2026-09-22 +C19928 InChIKey ZOJDJMQWUMTPCQ-CQMDFURTSA-K Marvin 26.1 7 2026-09-22 +C19929 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C19929 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +C19929 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +C19930 SMILE CC(C)(C)C12COP(=S)(OC1)OC2 C8H15O3PS 0 Marvin 26.1 7 2026-09-22 +C19930 InChI InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3 C8H15O3PS 0 Marvin 26.1 7 2026-09-22 +C19930 InChIKey VTBHBNXGFPTBJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19931 SMILE C[C@H]1[C@H](CO)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +C19931 InChI InChI=1S/C21H24N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,10,12-13,16-18,20,24H,7-9H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +C19931 InChIKey XIMPCXFLDSKALH-FXRWJBKJSA-N Marvin 26.1 7 2026-09-22 +C19932 SMILE C[C@H]1[C@H](C=O)[C@@H]2C[C@@H]3N1[C@H]1C[C@]4([C@H](OC(C)=O)C21)C3=Nc1ccccc41 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +C19932 InChI InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +C19932 InChIKey GDXJMOGWONJRHL-FXRWJBKJSA-N Marvin 26.1 7 2026-09-22 +C19933 SMILE COC1=C(CO)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H24O4 0 Marvin 26.1 7 2026-09-22 +C19933 InChI InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ C18H24O4 0 Marvin 26.1 7 2026-09-22 +C19933 InChIKey FAKIZFXTXMMNRM-JHHIBIJLSA-N Marvin 26.1 7 2026-09-22 +C19934 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C19934 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-22 +C19934 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-22 +C19935 SMILE [N-]=[N+]=[N-] N3 -1 Marvin 26.1 7 2026-09-22 +C19935 InChI InChI=1S/N3/c1-3-2/q-1 N3 -1 Marvin 26.1 7 2026-09-22 +C19935 InChIKey IVRMZWNICZWHMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19936 SMILE CC\C=C/C\C=C/C=C/[C@@H](CCCCCCCC([O-])=O)OO C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C19936 InChI InChI=1S/C18H30O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h3-4,6,8,11,14,17,21H,2,5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b4-3-,8-6-,14-11+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +C19936 InChIKey RWKJTIHNYSIIHW-RWUWUJKWSA-M Marvin 26.1 7 2026-09-22 +C19937 SMILE CCCCC\C=C/C[C@@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C19937 InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C19937 InChIKey YONQBPOWOZLKHS-HLGVZOAESA-M Marvin 26.1 7 2026-09-22 +C19938 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)CC123 C15H24O 0 Marvin 26.1 7 2026-09-22 +C19938 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +C19938 InChIKey UUWZJPBRBCIXLA-HJIFLFLRSA-N Marvin 26.1 7 2026-09-22 +C19939 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)CC123 C15H22O 0 Marvin 26.1 7 2026-09-22 +C19939 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15?/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +C19939 InChIKey JWMGZDVPJPOYGL-HJIFLFLRSA-N Marvin 26.1 7 2026-09-22 +C19942 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19942 InChI InChI=1S/C30H50O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20-24,31-32H,9-16,18H2,1-8H3/t20-,21+,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +C19942 InChIKey UBUHIKQRNDOKCZ-JABDUKPASA-N Marvin 26.1 7 2026-09-22 +C19943 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +C19943 InChI InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h17,20,22-24,32H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +C19943 InChIKey UKAIYBGRLWQHDQ-KWRVYEIKSA-N Marvin 26.1 7 2026-09-22 +C19944 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +C19944 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +C19944 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-22 +C19945 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C19945 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C19945 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-22 +C19946 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC=O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C19946 InChI InChI=1S/C29H44N7O19P3S/c1-29(2,24(42)27(43)32-8-7-19(39)31-9-11-59-20(40)12-17(38)6-4-3-5-10-37)14-52-58(49,50)55-57(47,48)51-13-18-23(54-56(44,45)46)22(41)28(53-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-4,10,15-16,18,22-24,28,41-42H,5-9,11-14H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/b4-3-/t18-,22-,23-,24+,28-/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +C19946 InChIKey XYGQIZWAZKPGNV-ZVEAYUPDSA-I Marvin 26.1 7 2026-09-22 +C19947 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C19947 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C19947 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-22 +C19948 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C19948 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +C19948 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-22 +C19949 SMILE Oc1nc(ccc1[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O C13H12N2O7 -2 Marvin 26.1 7 2026-09-22 +C19949 InChI InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/p-2/t6-,7+,10-/m0/s1 C13H12N2O7 -2 Marvin 26.1 7 2026-09-22 +C19949 InChIKey CWXNEBSQRIECMV-PJKMHFRUSA-L Marvin 26.1 7 2026-09-22 +C19950 SMILE C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H31NO2 0 Marvin 26.1 7 2026-09-22 +C19950 InChI InChI=1S/C19H31NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11-17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H31NO2 0 Marvin 26.1 7 2026-09-22 +C19950 InChIKey HJCSQOSWSRPBOU-XTXNWKRWSA-N Marvin 26.1 7 2026-09-22 +C19951 SMILE C[C@@]12CC(=O)C[C@H]1[C@@H]1CC[C@@H]3C[C@H]4NC[C@H](O4)[C@]3(C)[C@H]1CC2 C19H29NO2 0 Marvin 26.1 7 2026-09-22 +C19951 InChI InChI=1S/C19H29NO2/c1-18-6-5-14-13(15(18)8-12(21)9-18)4-3-11-7-17-20-10-16(22-17)19(11,14)2/h11,13-17,20H,3-10H2,1-2H3/t11-,13-,14+,15+,16+,17+,18-,19+/m1/s1 C19H29NO2 0 Marvin 26.1 7 2026-09-22 +C19951 InChIKey XWTQFFNBWQHSFL-ZZOJTZHCSA-N Marvin 26.1 7 2026-09-22 +C19952 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@]2(C)[C@@]32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-22 +C19952 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22+/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-22 +C19952 InChIKey PNKLMTPXERFKEN-ZIOSACBISA-N Marvin 26.1 7 2026-09-22 +C19953 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\C(=O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H34NO5 -1 Marvin 26.1 7 2026-09-22 +C19953 InChI InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,23+,24+,26+,27-,29-/m1/s1 C29H34NO5 -1 Marvin 26.1 7 2026-09-22 +C19953 InChIKey ZMAODHOXRBLOQO-TZVKRXPSSA-M Marvin 26.1 7 2026-09-22 +C19954 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-22 +C19954 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-22 +C19954 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-22 +C19955 SMILE CC\C(C)=C(\N=C(/[O-])[C@@H]1C=CCN1C(=O)[C@H]1N=C([O-])[C@@H](N=C([O-])[C@@H]([NH2+]C)[C@@H](O)c2cc(Cl)c(O)c(O[C@]1(C)CC)c2)C(C)=C)/C(/O)=[NH+]\C(=C\C([O-])=O)\C([O-])=O C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-22 +C19955 InChI InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/p-3/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1 C36H42ClN6O12 -3 Marvin 26.1 7 2026-09-22 +C19955 InChIKey FAFRRYBYQKPKSY-AJSRVUJESA-K Marvin 26.1 7 2026-09-22 +C19956 SMILE C[C@@]1(CO)[C@@H](O)C2=C([C@H]1O)[C@](C)(O)C1(CC1)[C@@](C)(O)C2=O C15H22O6 0 Marvin 26.1 7 2026-09-22 +C19956 InChI InChI=1S/C15H22O6/c1-12(6-16)9(17)7-8(11(12)19)13(2,20)15(4-5-15)14(3,21)10(7)18/h9,11,16-17,19-21H,4-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1 C15H22O6 0 Marvin 26.1 7 2026-09-22 +C19956 InChIKey ICXBWQYPMZJOAM-OMRNGCIESA-N Marvin 26.1 7 2026-09-22 +C19957 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C1(C)C C39H64NO11 -1 Marvin 26.1 7 2026-09-22 +C19957 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-22 +C19957 InChIKey XCIUFBDNARZOSJ-HNHLWXLESA-M Marvin 26.1 7 2026-09-22 +C19958 SMILE COC(=O)CN=C([O-])CC(C)(O)CC(=O)O[C@@H]1C[C@@]2(C)C(CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)C(CO)CC[C@@H](O)C(C)(C)O)C(C)(C)[C@H]1O C39H64NO11 -1 Marvin 26.1 7 2026-09-22 +C19958 InChI InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(43)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(42)35(3,4)48)37(27,6)17-26(33(34)47)51-31(45)19-36(5,49)18-30(44)40-20-32(46)50-9/h22-23,26-29,33,41-43,47-49H,10-21H2,1-9H3,(H,40,44)/p-1/t22?,23-,26-,27?,28-,29+,33+,36?,37-,38+,39+/m1/s1 C39H64NO11 -1 Marvin 26.1 7 2026-09-22 +C19958 InChIKey YKNPFZYHSXIFMX-HNHLWXLESA-M Marvin 26.1 7 2026-09-22 +C19959 SMILE ON1C=CC([O-])=C(O)C1=C1C([O-])=C(O)C=C[N+]1=O C10H7N2O6 -1 Marvin 26.1 7 2026-09-22 +C19959 InChI InChI=1S/C10H8N2O6/c13-5-1-3-11(17)7(9(5)15)8-10(16)6(14)2-4-12(8)18/h1-4,17H,(H3-,13,14,15,16,18)/p-1 C10H7N2O6 -1 Marvin 26.1 7 2026-09-22 +C19959 InChIKey QYTYKLBKEMBXRA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C19960 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C19960 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C19960 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-22 +C19961 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +C19961 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +C19961 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-22 +C19962 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +C19962 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H30O 0 Marvin 26.1 7 2026-09-22 +C19962 InChIKey FPIPGXGPPPQFEQ-HWCYFHEPSA-N Marvin 26.1 7 2026-09-22 +C19963 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-22 +C19963 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +C19963 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-22 +C19964 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +C19964 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +C19964 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-22 +C19965 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H37O20 -1 Marvin 26.1 7 2026-09-22 +C19965 InChI InChI=1S/C24H38O20/c1-5-17(12(30)14(32)23(38-5)44-19-11(29)8(3-25)39-21(37)16(19)34)42-24-15(33)13(31)18(9(4-26)41-24)43-22-10(28)6(27)2-7(40-22)20(35)36/h2,5-6,8-19,21-34,37H,3-4H2,1H3,(H,35,36)/p-1/t5-,6-,8+,9+,10+,11+,12-,13+,14+,15+,16+,17-,18+,19-,21+,22-,23-,24-/m0/s1 C24H37O20 -1 Marvin 26.1 7 2026-09-22 +C19965 InChIKey JMDPLHPAGLYHCI-DPADXCMISA-M Marvin 26.1 7 2026-09-22 +C19966 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-22 +C19966 InChI InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8+,9-,10-,11+,12+,13+,14-,15-,16+,17-,18-/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-22 +C19966 InChIKey CWVRQJBCBCTFLT-XXFCETQUSA-N Marvin 26.1 7 2026-09-22 +C19967 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +C19967 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +C19967 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +C19968 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +C19968 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +C19968 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +C19969 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +C19969 InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +C19969 InChIKey UOACBPRDWRDEHJ-KVQBGUIXSA-J Marvin 26.1 7 2026-09-22 +C19970 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C19970 InChI InChI=1S/C10H14N5O7P/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C19970 InChIKey GEQDRKVFKBSPSW-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +C19971 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +C19971 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +C19971 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-22 +C19972 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C19972 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C19972 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-22 +C19973 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19973 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C19973 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-22 +C19974 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@]1(C)CCC[C@@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C19974 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C19974 InChIKey FUQAYSQLAOJBBC-MYZSUADSSA-N Marvin 26.1 7 2026-09-22 +C19975 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1\CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C19975 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12-/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +C19975 InChIKey ZQZCWPBSHHYCMM-BETJHJQZSA-H Marvin 26.1 7 2026-09-22 +C19976 SMILE CC(C)[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H15NO6 -2 Marvin 26.1 7 2026-09-22 +C19976 InChI InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8+/m1/s1 C10H15NO6 -2 Marvin 26.1 7 2026-09-22 +C19976 InChIKey OEZFTGUQNATVAL-SVRRBLITSA-L Marvin 26.1 7 2026-09-22 +C19977 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=[NH2+])C(=C1)C([O-])=O C11H14N2O6 0 Marvin 26.1 7 2026-09-22 +C19977 InChI InChI=1S/C11H14N2O6/c12-6-1-2-13(3-5(6)11(17)18)10-9(16)8(15)7(4-14)19-10/h1-3,7-10,12,14-16H,4H2,(H,17,18)/t7-,8-,9-,10-/m1/s1 C11H14N2O6 0 Marvin 26.1 7 2026-09-22 +C19977 InChIKey FYEBWHCXONMZDU-ZYUZMQFOSA-N Marvin 26.1 7 2026-09-22 +C19978 SMILE Oc1ccc(cc1)C(\C([O-])=O)=C1/OC(=O)C(=C1[O-])C1=CC(=O)[C@]2(O)[C@H]1[C@H]1C(=O)O[C@H]3CC(=O)[C@@H]2[C@@]13C1=C([O-])\C(OC1=O)=C(/C([O-])=O)c1ccc(O)cc1 C36H18O17 -4 Marvin 26.1 7 2026-09-22 +C19978 InChI InChI=1S/C36H22O17/c37-13-5-1-11(2-6-13)19(30(43)44)27-25(41)21(32(47)52-27)15-9-17(40)36(50)22(15)23-33(48)51-18-10-16(39)29(36)35(18,23)24-26(42)28(53-34(24)49)20(31(45)46)12-3-7-14(38)8-4-12/h1-9,18,22-23,29,37-38,41-42,50H,10H2,(H,43,44)(H,45,46)/p-4/b27-19+,28-20+/t18-,22+,23-,29+,35+,36-/m0/s1 C36H18O17 -4 Marvin 26.1 7 2026-09-22 +C19978 InChIKey SVYYSNVOFSSGHF-VYMFFPAYSA-J Marvin 26.1 7 2026-09-22 +C19979 SMILE [O-]C(=O)C(=C1/OCO/C/1=C(\C([O-])=O)c1ccccc1)\c1ccccc1 C19H12O6 -2 Marvin 26.1 7 2026-09-22 +C19979 InChI InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/p-2/b16-14-,17-15- C19H12O6 -2 Marvin 26.1 7 2026-09-22 +C19979 InChIKey KEGGPAWMZOAQMC-RYOQUFEFSA-L Marvin 26.1 7 2026-09-22 +C19980 SMILE COc1cc2CCN(C)[C@H]3Cc4cc5OCOc5cc4-c(c1O)c23 C19H19NO4 0 Marvin 26.1 7 2026-09-22 +C19980 InChI InChI=1S/C19H19NO4/c1-20-4-3-10-6-16(22-2)19(21)18-12-8-15-14(23-9-24-15)7-11(12)5-13(20)17(10)18/h6-8,13,21H,3-5,9H2,1-2H3/t13-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-22 +C19980 InChIKey ZMNSHBTYBQNBPV-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +C19981 SMILE COc1cc2CC[C@H](N=C[O-])C3=CC(=O)C(OC)=CC=C3c2c(OC)c1OC C21H22NO6 -1 Marvin 26.1 7 2026-09-22 +C19981 InChI InChI=1S/C21H23NO6/c1-25-17-8-6-13-14(10-16(17)24)15(22-11-23)7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13/h6,8-11,15H,5,7H2,1-4H3,(H,22,23)/p-1/t15-/m0/s1 C21H22NO6 -1 Marvin 26.1 7 2026-09-22 +C19981 InChIKey HDSXDWASQCHADG-HNNXBMFYSA-M Marvin 26.1 7 2026-09-22 +C19982 SMILE CC[C@H]1[NH2+][C@H]2C[C@]3([C@H]4C[C@@H]1[C@@H]2CO4)C(=O)N(OC)c1ccccc31 C19H25N2O3 1 Marvin 26.1 7 2026-09-22 +C19982 InChI InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3/p+1/t11-,12+,14-,15+,17-,19+/m1/s1 C19H25N2O3 1 Marvin 26.1 7 2026-09-22 +C19982 InChIKey LDBVYQSHIPCQPT-CTSQFDBHSA-O Marvin 26.1 7 2026-09-22 +C19983 SMILE CC[C@@H](O)[C@H]1CCCC[NH2+]1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C19983 InChI InChI=1S/C8H17NO/c1-2-8(10)7-5-3-4-6-9-7/h7-10H,2-6H2,1H3/p+1/t7-,8-/m1/s1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +C19983 InChIKey VCCAAURNBULZRR-HTQZYQBOSA-O Marvin 26.1 7 2026-09-22 +C19984 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)C2)[C@H]1OC(C)=O C32H48O9 0 Marvin 26.1 7 2026-09-22 +C19984 InChI InChI=1S/C32H48O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h14,17,20-24,26-29,35-36H,6-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,24+,26-,27+,28-,29-,30-,31+,32-/m0/s1 C32H48O9 0 Marvin 26.1 7 2026-09-22 +C19984 InChIKey UYQMTWMXBKEHJQ-IVHDSYOHSA-N Marvin 26.1 7 2026-09-22 +C19985 SMILE COc1cc2CC[NH+](C)[C@H]3Cc4cc5OCOc5cc4-c(c1OC)c23 C20H22NO4 1 Marvin 26.1 7 2026-09-22 +C19985 InChI InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/p+1/t14-/m0/s1 C20H22NO4 1 Marvin 26.1 7 2026-09-22 +C19985 InChIKey WSVWKHTVFGTTKJ-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +C19986 SMILE C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C35H52O15 0 Marvin 26.1 7 2026-09-22 +C19986 InChI InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28+,29-,30-,31-,32+,33-,34-,35-/m0/s1 C35H52O15 0 Marvin 26.1 7 2026-09-22 +C19986 InChIKey CAYUJEAJKPLCAV-TZOZDROWSA-N Marvin 26.1 7 2026-09-22 +C19987 SMILE CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)C2)O[C@@H](C)[C@@H]1O C32H48O9 0 Marvin 26.1 7 2026-09-22 +C19987 InChI InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1 C32H48O9 0 Marvin 26.1 7 2026-09-22 +C19987 InChIKey JLPDBLFIVFSOCC-XYXFTTADSA-N Marvin 26.1 7 2026-09-22 +C19988 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 C23H32O6 0 Marvin 26.1 7 2026-09-22 +C19988 InChI InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 C23H32O6 0 Marvin 26.1 7 2026-09-22 +C19988 InChIKey ODJLBQGVINUMMR-HZXDTFASSA-N Marvin 26.1 7 2026-09-22 +C19989 SMILE 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InChI=1S/C44H68O13S/c1-24(32-23-41(6)38(58-41)44(55-32)33(46)12-11-29(54-44)22-40(5,50)39(48)49)9-10-28-14-18-43(53-28)19-15-31-37(57-43)34(47)27(4)36(52-31)30(45)21-26(3)35-25(2)13-17-42(56-35)16-7-8-20-51-42/h9-10,24-26,28-38,45-47,50H,4,7-8,11-23H2,1-3,5-6H3,(H,48,49)/p-1/b10-9+/t24-,25-,26+,28+,29+,30?,31-,32+,33-,34-,35+,36+,37-,38-,40-,41-,42+,43-,44+/m1/s1 C44H67O13S -1 Marvin 26.1 7 2026-09-22 +C20006 InChIKey PBZVIYIWLYRXNM-ZGRMKTROSA-M Marvin 26.1 7 2026-09-22 +C20007 SMILE CCCCC1OC(=O)C(C)C(O)C2OC2C(=C)C(O)CC(=O)C(C)\C(C)=C\CC(O)C2(O)OC(CCC2O)CC2CCC1O2 C33H52O11 0 Marvin 26.1 7 2026-09-22 +C20007 InChI InChI=1S/C33H52O11/c1-6-7-8-25-26-12-10-21(41-26)15-22-11-14-28(37)33(40,44-22)27(36)13-9-17(2)18(3)23(34)16-24(35)19(4)30-31(43-30)29(38)20(5)32(39)42-25/h9,18,20-22,24-31,35-38,40H,4,6-8,10-16H2,1-3,5H3/b17-9+ C33H52O11 0 Marvin 26.1 7 2026-09-22 +C20007 InChIKey NCSDSPZVIVCVMZ-RQZCQDPDSA-N Marvin 26.1 7 2026-09-22 +C20008 SMILE 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InChI=1S/C29H46O7/c1-18-14-24-11-8-12-25(31)22(5)20(3)16-27(32)35-26(15-21(4)23(6)30)19(2)10-9-13-28(7,33)29(34,17-18)36-24/h8-9,12-13,16,19,21-26,30-31,33-34H,1,10-11,14-15,17H2,2-7H3/b12-8+,13-9+,20-16-/t19-,21-,22+,23-,24-,25-,26+,28+,29-/m0/s1 C29H46O7 0 Marvin 26.1 7 2026-09-22 +C20009 InChIKey LZLQZSMXUGFMJF-OMEQKXGASA-N Marvin 26.1 7 2026-09-22 +C20010 SMILE Cc1cc(C)c2cccc(OCc3c(Cl)ccc(c3Cl)S(=O)(=O)N3CCC[C@H]3C([O-])=NCCCNC(=O)c3ccc(cc3)C(N)=[NH2+])c2n1 C34H36Cl2N6O5S 0 Marvin 26.1 7 2026-09-22 +C20010 InChI InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1 C34H36Cl2N6O5S 0 Marvin 26.1 7 2026-09-22 +C20010 InChIKey XUHBBTKJWIBQMY-MHZLTWQESA-N Marvin 26.1 7 2026-09-22 +C20011 SMILE C[C@H]1CC[C@]2(C)O[C@]3(C)CC[C@@H]4O[C@@H]5C[C@@H]6O[C@@H]7C[C@H](OS([O-])(=O)=O)[C@@](C)(CCCOS([O-])(=O)=O)O[C@H]7C[C@H]6O[C@H]5C[C@H]4O[C@H]3C[C@H]2O[C@H]2C[C@H]3O[C@H]4C[C@H]5O[C@@H](C(=C)C[C@@H]5O[C@]4(C)[C@H](O)[C@@H]3O[C@H]12)C(C)(O)\C=C\C(=C)CC=C C56H82O21S2 -2 Marvin 26.1 7 2026-09-22 +C20011 InChI InChI=1S/C56H84O21S2/c1-10-12-29(2)13-17-52(5,58)51-31(4)21-40-39(72-51)27-47-56(9,75-40)50(57)49-43(71-47)25-42-48(73-49)30(3)14-18-54(7)45(70-42)28-44-55(8,77-54)19-15-32-33(69-44)22-35-34(66-32)23-36-37(67-35)24-41-38(68-36)26-46(76-79(62,63)64)53(6,74-41)16-11-20-65-78(59,60)61/h10,13,17,30,32-51,57-58H,1-2,4,11-12,14-16,18-28H2,3,5-9H3,(H,59,60,61)(H,62,63,64)/p-2/b17-13+/t30-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,44-,45+,46-,47-,48+,49+,50+,51-,52+,53+,54-,55+,56-/m0/s1 C56H82O21S2 -2 Marvin 26.1 7 2026-09-22 +C20011 InChIKey RVOXLHZDVJPIKK-SMEADMTJSA-L Marvin 26.1 7 2026-09-22 +C20012 SMILE C[C@@H]1CCO[C@](O)([C@@H]2C[C@H]3OC(=O)[C@H](C)[C@@H]4CCC[C@@]5(CC[C@H](O5)[C@H](O)[C@@]5(C)CC(=O)[C@H](O5)[C@H]5C[C@]6(C)CC[C@@](O6)(O5)[C@H]5CC[C@](C)(C[C@@H](C)\C=C(/C)\C=C\[C@H]3O2)O5)O4)[C@@H]1O C47H70O14 0 Marvin 26.1 7 2026-09-22 +C20012 InChI InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1 C47H70O14 0 Marvin 26.1 7 2026-09-22 +C20012 InChIKey PTKFEDGHUVZLPL-LLUYWJARSA-N Marvin 26.1 7 2026-09-22 +C20013 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(=C)C([O-])=NCCS([O-])(=O)=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C52H73NO17S -2 Marvin 26.1 7 2026-09-22 +C20013 InChI InChI=1S/C52H75NO17S/c1-26-17-32-37(24-50(6)39(63-32)22-36-46(69-50)27(2)18-44(55)65-36)62-31-11-13-49(5)40(66-45(26)31)23-41-51(7,70-49)25-43-48(4,68-41)12-9-10-30-33(64-43)20-35-34(61-30)21-42-52(8,67-35)38(54)19-29(60-42)16-28(3)47(56)53-14-15-71(57,58)59/h9-10,18,26,29-43,45-46,54H,3,11-17,19-25H2,1-2,4-8H3,(H,53,56)(H,57,58,59)/p-2/b10-9-/t26-,29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40+,41-,42-,43-,45-,46-,48+,49-,50+,51+,52+/m1/s1 C52H73NO17S -2 Marvin 26.1 7 2026-09-22 +C20013 InChIKey LUNOZQKEODBLAF-BTMAFXPRSA-L Marvin 26.1 7 2026-09-22 +C20014 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)[C@H]4O[C@@]3(C)C[C@H]2O[C@H]2CC[C@@]3(C)O[C@@]4(C)C[C@H]5O[C@H]6C[C@H]7O[C@@]8(C)[C@@H](O)C[C@@H](CC(CO)CS(=O)CC([NH3+])C([O-])=O)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C53H79NO17S 0 Marvin 26.1 7 2026-09-22 +C20014 InChI InChI=1S/C53H79NO17S/c1-26-13-33-38(21-51(5)40(64-33)19-37-47(70-51)27(2)14-45(57)66-37)63-32-10-12-50(4)41(67-46(26)32)20-42-52(6,71-50)22-44-49(3,69-42)11-8-9-31-34(65-44)17-36-35(62-31)18-43-53(7,68-36)39(56)16-29(61-43)15-28(23-55)24-72(60)25-30(54)48(58)59/h8-9,14,26,28-44,46-47,55-56H,10-13,15-25,54H2,1-7H3,(H,58,59)/b9-8-/t26-,28?,29-,30?,31-,32+,33+,34+,35+,36-,37+,38-,39+,40-,41+,42-,43-,44-,46-,47-,49+,50-,51+,52+,53+,72?/m1/s1 C53H79NO17S 0 Marvin 26.1 7 2026-09-22 +C20014 InChIKey JQZZSWFXESQFCL-BRWIRKPWSA-N Marvin 26.1 7 2026-09-22 +C20015 SMILE C[C@@H]1C[C@@H]2O[C@@H]3C[C@@H]4OC(=O)C=C(C)C4O[C@@]3(C)CC2OC2CC[C@@]3(C)O[C@@]4(C)C[C@H]5OC6CC7O[C@@]8(C)[C@@H](O)CC(CC(=O)CCl)O[C@@H]8C[C@@H]7O[C@@H]6\C=C/C[C@]5(C)O[C@@H]4C[C@@H]3O[C@H]12 C49H69ClO14 0 Marvin 26.1 7 2026-09-22 +C20015 InChI InChI=1S/C49H69ClO14/c1-24-13-30-35(21-47(5)37(57-30)19-34-44(63-47)25(2)14-42(53)59-34)56-29-10-12-46(4)38(60-43(24)29)20-39-48(6,64-46)22-41-45(3,62-39)11-8-9-28-31(58-41)17-33-32(55-28)18-40-49(7,61-33)36(52)16-27(54-40)15-26(51)23-50/h8-9,14,24,27-41,43-44,52H,10-13,15-23H2,1-7H3/b9-8-/t24-,27?,28-,29?,30+,31?,32+,33?,34+,35?,36+,37-,38+,39-,40-,41-,43-,44?,45+,46-,47+,48+,49+/m1/s1 C49H69ClO14 0 Marvin 26.1 7 2026-09-22 +C20015 InChIKey LLWZTLRNRYPFBO-BLKWTHGMSA-N Marvin 26.1 7 2026-09-22 +C20016 SMILE C[C@@]12CC[C@@H]3O[C@H](CC\C=C/C=C)[C@@](C)(O)CC[C@H]3O[C@H]1C[C@H]1O[C@H](CC(=C)C=O)C[C@H](O)[C@@H]1O2 C28H42O7 0 Marvin 26.1 7 2026-09-22 +C20016 InChI InChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1 C28H42O7 0 Marvin 26.1 7 2026-09-22 +C20016 InChIKey HINDCSLBLBWIIV-HWFPZXRZSA-N Marvin 26.1 7 2026-09-22 +C20017 SMILE C[C@H](O)[C@@]12OCC\C(=C/C(=O)OC[C@]34CCC(C)=C[C@H]3O[C@@H]3CC(OC(=O)\C=C\C=C\1)[C@@]4(C)[C@]31CO1)[C@H]2O C29H36O9 0 Marvin 26.1 7 2026-09-22 +C20017 InChI InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1 C29H36O9 0 Marvin 26.1 7 2026-09-22 +C20017 InChIKey MUACSCLQRGEGOE-MOCAONITSA-N Marvin 26.1 7 2026-09-22 +C20018 SMILE OC1(O)CCN2C(=[NH2+])N[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]3NC(=[NH2+])N[C@@]123 C10H17N7O7S 0 Marvin 26.1 7 2026-09-22 +C20018 InChI InChI=1S/C10H17N7O7S/c11-6-14-5-4(3-24-8(18)16-25(21,22)23)13-7(12)17-2-1-9(19,20)10(5,17)15-6/h4-5,19-20H,1-3H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)/t4-,5-,10-/m0/s1 C10H17N7O7S 0 Marvin 26.1 7 2026-09-22 +C20018 InChIKey JKKCSFJSULZNDN-HGRQIUPRSA-N Marvin 26.1 7 2026-09-22 +C20019 SMILE ON1[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]2NC(=[NH2+])N[C@@]22N(CCC2(O)O)C1=[NH2+] C10H17N7O8S 0 Marvin 26.1 7 2026-09-22 +C20019 InChI InChI=1S/C10H17N7O8S/c11-6-13-5-4(3-25-8(18)15-26(22,23)24)17(21)7(12)16-2-1-9(19,20)10(5,16)14-6/h4-5,12,19-21H,1-3H2,(H,15,18)(H3,11,13,14)(H,22,23,24)/t4-,5-,10-/m0/s1 C10H17N7O8S 0 Marvin 26.1 7 2026-09-22 +C20019 InChIKey ALRRPAKWGUBPBK-HGRQIUPRSA-N Marvin 26.1 7 2026-09-22 +C20020 SMILE OC1(O)C(CN2C(=[NH2+])N[C@@H](COC([O-])=NS([O-])(=O)=O)[C@@H]3NC(=[NH2+])N[C@@]123)OS([O-])(=O)=O C10H16N7O11S2 -1 Marvin 26.1 7 2026-09-22 +C20020 InChI InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/p-1/t3-,4?,5-,9-/m0/s1 C10H16N7O11S2 -1 Marvin 26.1 7 2026-09-22 +C20020 InChIKey OKSSKVHGKYJNLL-NNSMWTFNSA-M Marvin 26.1 7 2026-09-22 +C20021 SMILE OC[C@@H]1NC(=[NH2+])N2CCC(O)(O)[C@]22NC(=[NH2+])N[C@@H]12 C9H18N6O3 2 Marvin 26.1 7 2026-09-22 +C20021 InChI InChI=1S/C9H16N6O3/c10-6-13-5-4(3-16)12-7(11)15-2-1-8(17,18)9(5,15)14-6/h4-5,16-18H,1-3H2,(H2,11,12)(H3,10,13,14)/p+2/t4-,5-,9-/m0/s1 C9H18N6O3 2 Marvin 26.1 7 2026-09-22 +C20021 InChIKey VRRIYZJUSNMZMP-PJPYAQQDSA-P Marvin 26.1 7 2026-09-22 +C20022 SMILE OC[C@H]1[C@@H]2NC(=[NH2+])N[C@@]22N(C[C@@H](OS([O-])(=O)=O)C2(O)O)C(=N)N1O C9H16N6O8S 0 Marvin 26.1 7 2026-09-22 +C20022 InChI InChI=1S/C9H16N6O8S/c10-6-12-5-3(2-16)15(19)7(11)14-1-4(23-24(20,21)22)9(17,18)8(5,14)13-6/h3-5,11,16-19H,1-2H2,(H3,10,12,13)(H,20,21,22)/t3-,4+,5-,8-/m0/s1 C9H16N6O8S 0 Marvin 26.1 7 2026-09-22 +C20022 InChIKey AXKNFGCPJPRVCA-WVBYAZCYSA-N Marvin 26.1 7 2026-09-22 +C20023 SMILE CC1CC=C(C)C2C=C3CC4CCN=C(CC\C=C(/C)\C=C\C(O)CCC5OC(CC(O)C5O)C(O)\C(C)=C\C(C1)OC(=O)CC1CC(O)C(O1)C(O)CC(=C)CCCC1OC(CC(O)C1O)C3)C24C C56H85NO13 0 Marvin 26.1 7 2026-09-22 +C20023 InChI 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C[C@H](C[C@H]1O[C@H](\C=C/[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](C[NH3+])C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@@H](O)CCC(=C)\C=C/C[C@@H](O)[C@@H](O)[C@H](O)C\C=C\C=C/[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@@H](C[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)CC[C@H](O)\C=C\[C@H](C)[C@@H](O)C[C@]2(O)O[C@@H](C[C@@H](O)[C@H]2O)C(O)[C@@H](O)CCCCCCC[C@@]23C[C@@H](C)C[C@@](C)(O2)[C@@H](CCCCCCC[C@@H](O)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2O[C@H](C[C@H](O)[C@H](O)C(\C)=C\[C@H](O)CC[C@H](O)C(\[O-])=N\C=C\C(\O)=N\CCCO)[C@H](O)[C@@H](O)[C@@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O C127H219N3O53 0 Marvin 26.1 7 2026-09-22 +C20028 InChI 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C127H219N3O53 0 Marvin 26.1 7 2026-09-22 +C20028 InChIKey QJZSVGZHSZCZHY-YNRYLGGCSA-N Marvin 26.1 7 2026-09-22 +C20029 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCCN1C(=O)[C@@H]1CCC([O-])=N1)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCSC)C([O-])=N C54H74N13O15S -11 Marvin 26.1 7 2026-09-22 +C20029 InChI InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/p-11/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1 C54H74N13O15S -11 Marvin 26.1 7 2026-09-22 +C20029 InChIKey AYLPVIWBPZMVSH-FCKMLYJASA-C Marvin 26.1 7 2026-09-22 +C20030 SMILE C[C@@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=NCC([O-])=N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](CO)C([O-])=N C40H45N8O10 -5 Marvin 26.1 7 2026-09-22 +C20030 InChI InChI=1S/C40H50N8O10/c1-23(44-37(55)29(41)18-25-9-13-27(50)14-10-25)36(54)46-30(19-24-6-3-2-4-7-24)38(56)43-21-34(52)45-31(20-26-11-15-28(51)16-12-26)40(58)48-17-5-8-33(48)39(57)47-32(22-49)35(42)53/h2-4,6-7,9-16,23,29-33,49-51H,5,8,17-22,41H2,1H3,(H2,42,53)(H,43,56)(H,44,55)(H,45,52)(H,46,54)(H,47,57)/p-5/t23-,29+,30+,31+,32+,33+/m1/s1 C40H45N8O10 -5 Marvin 26.1 7 2026-09-22 +C20030 InChIKey FHZPGIUBXYVUOY-VWGYHWLBSA-I Marvin 26.1 7 2026-09-22 +C20031 SMILE CCCC[C@@H](C)\C=C1/C[NH+]2CCC[C@H]2[C@@](C)(O)C1 C16H30NO 1 Marvin 26.1 7 2026-09-22 +C20031 InChI InChI=1S/C16H29NO/c1-4-5-7-13(2)10-14-11-16(3,18)15-8-6-9-17(15)12-14/h10,13,15,18H,4-9,11-12H2,1-3H3/p+1/b14-10-/t13-,15+,16+/m1/s1 C16H30NO 1 Marvin 26.1 7 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CCCC[C@@H](C)\C=C1/C[NH+]2CCC[C@H]2[C@@](C)(O)[C@@H]1O C16H30NO2 1 Marvin 26.1 7 2026-09-22 +C20034 InChI InChI=1S/C16H29NO2/c1-4-5-7-12(2)10-13-11-17-9-6-8-14(17)16(3,19)15(13)18/h10,12,14-15,18-19H,4-9,11H2,1-3H3/p+1/b13-10+/t12-,14+,15-,16-/m1/s1 C16H30NO2 1 Marvin 26.1 7 2026-09-22 +C20034 InChIKey LWXKAVPXEDNHLL-VRUXTKGDSA-O Marvin 26.1 7 2026-09-22 +C20035 SMILE C[C@@]12[C@H](CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H](O)C2=O)C1=COC(=O)C=C1 C24H32O6 0 Marvin 26.1 7 2026-09-22 +C20035 InChI InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 C24H32O6 0 Marvin 26.1 7 2026-09-22 +C20035 InChIKey JGDCRWYOMWSTFC-AZGSIFHYSA-N Marvin 26.1 7 2026-09-22 +C20036 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]11O[C@@H]1C[C@@H]2C1=COC(=O)C=C1 C24H32O5 0 Marvin 26.1 7 2026-09-22 +C20036 InChI InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 C24H32O5 0 Marvin 26.1 7 2026-09-22 +C20036 InChIKey JMNQTHQLNRILMH-OBBGIPBRSA-N Marvin 26.1 7 2026-09-22 +C20044 SMILE CCC[C@@H](O)CC\C=C\C=C\C#CC#C\C=C\CO C17H22O2 0 Marvin 26.1 7 2026-09-22 +C20044 InChI InChI=1S/C17H22O2/c1-2-14-17(19)15-12-10-8-6-4-3-5-7-9-11-13-16-18/h4,6,8,10-11,13,17-19H,2,12,14-16H2,1H3/b6-4+,10-8+,13-11+/t17-/m1/s1 C17H22O2 0 Marvin 26.1 7 2026-09-22 +C20044 InChIKey UPXPHJXYZGEBCW-SRFVWEJJSA-N Marvin 26.1 7 2026-09-22 +C20045 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-22 +C20045 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-22 +C20045 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-22 +C20046 SMILE COc1c(O)c2OC(=O)c3c(C)cc(O)c(C=O)c3Oc2c(C)c1C(=O)C=C(C)C C22H20O8 0 Marvin 26.1 7 2026-09-22 +C20046 InChI InChI=1S/C22H20O8/c1-9(2)6-14(25)16-11(4)18-21(17(26)20(16)28-5)30-22(27)15-10(3)7-13(24)12(8-23)19(15)29-18/h6-8,24,26H,1-5H3 C22H20O8 0 Marvin 26.1 7 2026-09-22 +C20046 InChIKey RPSLZGPKLQLZGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20048 SMILE CC(C)C[C@@H]1N=C([O-])C(C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@@H]2CCCN2C(=O)[C@H](C)N=C([O-])[C@H](CCCC[NH3+])N=C([O-])C2CSSCC(N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])[C@H](C)N=C([O-])[C@H](CSSCC([NH3+])C([O-])=NC(CC([O-])=N)C([O-])=N2)N=C1[O-])C([O-])=NC(CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N)[C@H](C)O C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-22 +C20048 InChI InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/p-16/t36-,37?,38-,39-,41?,42-,43?,44?,45?,46-,47-,48-,49-,50?,51-,52?,53?,54-,59-/m0/s1 C79H115N31O24S4 -16 Marvin 26.1 7 2026-09-22 +C20048 InChIKey YVIIHEKJCKCXOB-TUCDZDCPSA-A Marvin 26.1 7 2026-09-22 +C20050 SMILE C[C@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C60H88N20O14 -4 Marvin 26.1 7 2026-09-22 +C20050 InChI InChI=1S/C60H92N20O14/c1-34(82)47(77-48(84)37(61)18-8-24-68-58(62)63)53(89)73-38(19-9-25-69-59(64)65)54(90)80-29-13-23-45(80)56(92)79-28-11-21-43(79)51(87)71-32-46(83)72-40(30-35-14-4-2-5-15-35)49(85)76-42(33-81)55(91)78-27-12-22-44(78)52(88)75-41(31-36-16-6-3-7-17-36)50(86)74-39(57(93)94)20-10-26-70-60(66)67/h2-7,14-17,34,37-45,47,81-82H,8-13,18-33,61H2,1H3,(H,71,87)(H,72,83)(H,73,89)(H,74,86)(H,75,88)(H,76,85)(H,77,84)(H,93,94)(H4,62,63,68)(H4,64,65,69)(H4,66,67,70)/p-4/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-,47-/m0/s1 C60H88N20O14 -4 Marvin 26.1 7 2026-09-22 +C20050 InChIKey IQYXIVGCMIDGBR-WRBAKOPXSA-J Marvin 26.1 7 2026-09-22 +C20052 SMILE CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=NCCCC[NH2+]CCCNCCC[NH3+] C23H41N5O3 0 Marvin 26.1 7 2026-09-22 +C20052 InChI InChI=1S/C23H41N5O3/c1-2-7-22(30)28-21(18-19-8-10-20(29)11-9-19)23(31)27-17-4-3-13-25-15-6-16-26-14-5-12-24/h8-11,21,25-26,29H,2-7,12-18,24H2,1H3,(H,27,31)(H,28,30)/t21-/m0/s1 C23H41N5O3 0 Marvin 26.1 7 2026-09-22 +C20052 InChIKey VRQNABCCOFCGJL-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +C20059 SMILE CC(C)[C@H]1C(=O)C=C2[C@@H]3CC[C@@H]4C[C@H]5NC[C@H](O5)[C@]4(C)[C@H]3CC[C@]12C C22H33NO2 0 Marvin 26.1 7 2026-09-22 +C20059 InChI InChI=1S/C22H33NO2/c1-12(2)20-17(24)10-16-14-6-5-13-9-19-23-11-18(25-19)22(13,4)15(14)7-8-21(16,20)3/h10,12-15,18-20,23H,5-9,11H2,1-4H3/t13-,14-,15+,18+,19+,20+,21+,22+/m1/s1 C22H33NO2 0 Marvin 26.1 7 2026-09-22 +C20059 InChIKey YVWOGPJZTKNLJO-BYXPGVIDSA-N Marvin 26.1 7 2026-09-22 +C20060 SMILE C[C@@H]1[C@]2(O[C@H]3C=C4[C@@H]5CC[C@H]6Cc7nc8C[C@@]9(C)[C@@H](CC[C@@H]%10[C@@H]9CC(=O)[C@]9%11CO[C@@]%12(OC(C)(C)C[C@H]%12O)[C@@H](C)[C@H]9CC=C%10%11)Cc8nc7C[C@]6(C)[C@H]5C[C@@H](O)[C@]4(C)[C@@]13O)O[C@](C)(CO)C[C@H]2O C54H74N2O10 0 Marvin 26.1 7 2026-09-22 +C20060 InChI InChI=1S/C54H74N2O10/c1-26-32-13-14-33-30-11-9-28-15-37-40(21-49(28,7)35(30)18-42(59)51(32,33)25-63-53(26)43(60)22-46(3,4)65-53)56-38-16-29-10-12-31-34(48(29,6)20-39(38)55-37)17-41(58)50(8)36(31)19-45-52(50,62)27(2)54(64-45)44(61)23-47(5,24-57)66-54/h14,19,26-32,34-35,41,43-45,57-58,60-62H,9-13,15-18,20-25H2,1-8H3/t26-,27-,28-,29-,30-,31+,32+,34-,35-,41+,43+,44+,45-,47-,48-,49-,50+,51+,52+,53+,54-/m0/s1 C54H74N2O10 0 Marvin 26.1 7 2026-09-22 +C20060 InChIKey HHBSFXFIMWLBAI-QEEYNDHBSA-N Marvin 26.1 7 2026-09-22 +C20061 SMILE CC1[C@H]2[C@H](C[C@@]3(C4CC[C@H]5Cc6nc7C[C@@]8(C)[C@@H](C[C@H](O)C9C8C[C@@H](O)[C@@]8(C)C9=C[C@@H]9O[C@]%10(CC[C@](C)(O)CO%10)[C@@H](C)[C@]89O)Cc7nc6C[C@]5(C)[C@H]4CC3=O)[C@@]2(C)O)O[C@]11CCC(C)(C)O1 C54H76N2O10 0 Marvin 26.1 7 2026-09-22 +C20061 InChI InChI=1S/C54H76N2O10/c1-26-44-39(64-52(26)14-12-45(3,4)66-52)24-51(50(44,9)61)30-11-10-28-16-34-36(22-47(28,6)31(30)19-41(51)59)56-35-17-29-18-38(57)43-32(48(29,7)23-37(35)55-34)20-40(58)49(8)33(43)21-42-54(49,62)27(2)53(65-42)15-13-46(5,60)25-63-53/h21,26-32,38-40,42-44,57-58,60-62H,10-20,22-25H2,1-9H3/t26?,27-,28+,29-,30?,31+,32?,38+,39+,40-,42+,43?,44+,46+,47+,48+,49-,50+,51+,52+,53-,54-/m1/s1 C54H76N2O10 0 Marvin 26.1 7 2026-09-22 +C20061 InChIKey FHCSEAYKGLTPDJ-YBTWLSCUSA-N Marvin 26.1 7 2026-09-22 +C20062 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C20062 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C20062 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-22 +C20070 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5c(Cl)cc6[nH]c4c1c6c5[C@]23O C37H44ClNO6 0 Marvin 26.1 7 2026-09-22 +C20070 InChI InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-22 +C20070 InChIKey JDUWHZOLEDOQSR-JKPSMKLGSA-N Marvin 26.1 7 2026-09-22 +C20073 SMILE C[C@@]12CCCc3coc(c13)C(=O)c1cc3C(=O)C=CC(=O)c3cc21 C20H14O4 0 Marvin 26.1 7 2026-09-22 +C20073 InChI InChI=1S/C20H14O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h4-5,7-9H,2-3,6H2,1H3/t20-/m0/s1 C20H14O4 0 Marvin 26.1 7 2026-09-22 +C20073 InChIKey HDONDRKCXFRHQQ-FQEVSTJZSA-N Marvin 26.1 7 2026-09-22 +C20082 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +C20082 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +C20082 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-22 +C20083 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +C20083 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +C20083 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-22 +C20084 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]1CCCN1C(=O)[C@H](CCCC[NH3+])N=C([O-])[C@H](CCCC[NH3+])N=C([O-])[C@@H](N=C([O-])C(C)N=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@H](CO)N=C([O-])CN=C([O-])CN=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CCC([O-])=O)N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCC([O-])=N1)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1N=C(C)[O-])C([O-])=N[C@@H](CC(C)C)C([O-])=O C88H122N20O37 -18 Marvin 26.1 7 2026-09-22 +C20084 InChI InChI=1S/C88H140N20O37/c1-8-40(4)65(83(137)104-53(86(140)141)30-39(2)3)106-79(133)51(31-44-17-19-45(114)20-18-44)103-82(136)56-16-13-29-108(56)85(139)50(15-10-12-28-90)101-75(129)46(14-9-11-27-89)100-84(138)66(42(6)142-87-67(95-43(7)113)72(69(124)58(38-112)143-87)145-88-71(126)70(125)68(123)57(37-111)144-88)107-73(127)41(5)94-78(132)52(32-59(91)115)102-80(134)54(35-109)97-62(118)34-92-61(117)33-93-74(128)47(22-25-63(119)120)98-77(131)49(23-26-64(121)122)99-81(135)55(36-110)105-76(130)48-21-24-60(116)96-48/h17-20,39-42,46-58,65-72,87-88,109-112,114,123-126H,8-16,21-38,89-90H2,1-7H3,(H2,91,115)(H,92,117)(H,93,128)(H,94,132)(H,95,113)(H,96,116)(H,97,118)(H,98,131)(H,99,135)(H,100,138)(H,101,129)(H,102,134)(H,103,136)(H,104,137)(H,105,130)(H,106,133)(H,107,127)(H,119,120)(H,121,122)(H,140,141)/p-18/t40-,41?,42+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+,65-,66-,67?,68-,69-,70-,71+,72+,87-,88-/m0/s1 C88H122N20O37 -18 Marvin 26.1 7 2026-09-22 +C20084 InChIKey UTQHLYJFMFKSGI-UBINZTMLSA-A Marvin 26.1 7 2026-09-22 +C20093 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O6 -1 Marvin 26.1 7 2026-09-22 +C20093 InChI InChI=1S/C36H62N12O6/c1-48(2,20-10-18-43-34(53)26(38)12-9-17-45-36(40)41)19-7-4-11-25(37)33(52)42-15-5-3-6-16-44-35(54)28(22-30(39)50)47-31(51)21-24-23-46-27-13-8-14-29(49)32(24)27/h8,13-14,23,25-26,28,46H,3-7,9-12,15-22,37-38H2,1-2H3,(H10-,39,40,41,42,43,44,45,47,49,50,51,52,53,54)/p-1 C36H61N12O6 -1 Marvin 26.1 7 2026-09-22 +C20093 InChIKey PASGEHUZOLMKLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20094 SMILE C[NH+](CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C35H59N12O6 -1 Marvin 26.1 7 2026-09-22 +C20094 InChI InChI=1S/C35H60N12O6/c1-47(19-9-17-42-33(52)25(37)11-8-16-44-35(39)40)18-6-3-10-24(36)32(51)41-14-4-2-5-15-43-34(53)27(21-29(38)49)46-30(50)20-23-22-45-26-12-7-13-28(48)31(23)26/h7,12-13,22,24-25,27,45,48H,2-6,8-11,14-21,36-37H2,1H3,(H2,38,49)(H,41,51)(H,42,52)(H,43,53)(H,46,50)(H4,39,40,44)/p-1 C35H59N12O6 -1 Marvin 26.1 7 2026-09-22 +C20094 InChIKey FYFIQPOMCZFNLW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20095 SMILE NC(=[NH2+])NCCCC([NH3+])C([O-])=NCCC[NH2+]CCC[NH2+]CCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2cccc(O)c12 C31H53N11O5 0 Marvin 26.1 7 2026-09-22 +C20095 InChI InChI=1S/C31H53N11O5/c32-22(8-5-16-40-31(34)35)29(46)38-17-7-14-37-13-6-12-36-11-2-1-3-15-39-30(47)24(19-26(33)44)42-27(45)18-21-20-41-23-9-4-10-25(43)28(21)23/h4,9-10,20,22,24,36-37,41,43H,1-3,5-8,11-19,32H2,(H2,33,44)(H,38,46)(H,39,47)(H,42,45)(H4,34,35,40) C31H53N11O5 0 Marvin 26.1 7 2026-09-22 +C20095 InChIKey ONYMEUPDKAAGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20096 SMILE C[N+](C)(CCCCC([NH3+])C([O-])=NCCCCCN=C([O-])C(CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12)CCCN=C([O-])C([NH3+])CCCNC(N)=[NH2+] C36H61N12O5 -1 Marvin 26.1 7 2026-09-22 +C20096 InChI InChI=1S/C36H62N12O5/c1-48(2,21-11-19-43-34(52)28(38)14-10-18-45-36(40)41)20-9-6-13-27(37)33(51)42-16-7-3-8-17-44-35(53)30(23-31(39)49)47-32(50)22-25-24-46-29-15-5-4-12-26(25)29/h4-5,12,15,24,27-28,30,46H,3,6-11,13-14,16-23,37-38H2,1-2H3,(H9-,39,40,41,42,43,44,45,47,49,50,51,52,53)/p-1 C36H61N12O5 -1 Marvin 26.1 7 2026-09-22 +C20096 InChIKey UNHFNVOAPLSORH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20097 SMILE [NH3+]CCCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])Cc1c[nH]c2ccccc12 C19H25N5O3 -2 Marvin 26.1 7 2026-09-22 +C20097 InChI InChI=1S/C19H27N5O3/c20-8-4-1-5-9-22-19(27)16(11-17(21)25)24-18(26)10-13-12-23-15-7-3-2-6-14(13)15/h2-3,6-7,12,16,23H,1,4-5,8-11,20H2,(H2,21,25)(H,22,27)(H,24,26)/p-2/t16-/m0/s1 C19H25N5O3 -2 Marvin 26.1 7 2026-09-22 +C20097 InChIKey OGOAWQZTZZGJEU-INIZCTEOSA-L Marvin 26.1 7 2026-09-22 +C20121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-22 +C20121 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-22 +C20121 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-22 +C20122 SMILE c1ccc2c(c1)ccc1cc3ccc4ccccc4c3nc21 C21H13N 0 Marvin 26.1 7 2026-09-22 +C20122 InChI InChI=1S/C21H13N/c1-3-7-18-14(5-1)9-11-16-13-17-12-10-15-6-2-4-8-19(15)21(17)22-20(16)18/h1-13H C21H13N 0 Marvin 26.1 7 2026-09-22 +C20122 InChIKey BTVBCAKHMZHLFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20123 SMILE [O-]C(=O)C(Br)Br C2HBr2O2 -1 Marvin 26.1 7 2026-09-22 +C20123 InChI InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HBr2O2 -1 Marvin 26.1 7 2026-09-22 +C20123 InChIKey SIEILFNCEFEENQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20124 SMILE c1ccc2c(c1)sc1c2ccc2ccccc12 C16H10S 0 Marvin 26.1 7 2026-09-22 +C20124 InChI InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H C16H10S 0 Marvin 26.1 7 2026-09-22 +C20124 InChIKey YEUHHUCOSQOCIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20125 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-22 +C20125 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-22 +C20125 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20126 SMILE C[NH2+]C(C)C(=O)c1ccc2OCOc2c1 C11H14NO3 1 Marvin 26.1 7 2026-09-22 +C20126 InChI InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3/p+1 C11H14NO3 1 Marvin 26.1 7 2026-09-22 +C20126 InChIKey VKEQBMCRQDSRET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20127 SMILE CC([NH3+])Cc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-22 +C20127 InChI InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-22 +C20127 InChIKey QSQQQURBVYWZKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20128 SMILE CCC\C=C/C=C/CCCCCCCCC=O C16H28O 0 Marvin 26.1 7 2026-09-22 +C20128 InChI InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4-,7-6+ C16H28O 0 Marvin 26.1 7 2026-09-22 +C20128 InChIKey OSFASEAZCNYZBW-SCFJQAPRSA-N Marvin 26.1 7 2026-09-22 +C20129 SMILE CC(=O)C[C@H](C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +C20129 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +C20129 InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-M Marvin 26.1 7 2026-09-22 +C20130 SMILE CC[C@]1(N=C([O-])N(C)C1=O)c1ccccc1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-22 +C20130 InChI InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)/p-1/t12-/m0/s1 C12H13N2O2 -1 Marvin 26.1 7 2026-09-22 +C20130 InChIKey GMHKMTDVRCWUDX-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +C20131 SMILE CC(OC(C)=O)C(=O)OCC[N+](C)(C)C C10H20NO4 1 Marvin 26.1 7 2026-09-22 +C20131 InChI InChI=1S/C10H20NO4/c1-8(15-9(2)12)10(13)14-7-6-11(3,4)5/h8H,6-7H2,1-5H3/q+1 C10H20NO4 1 Marvin 26.1 7 2026-09-22 +C20131 InChIKey SRZGFCNCQUMTCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20132 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-22 +C20132 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-22 +C20132 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-22 +C20133 SMILE O[C@@H]1CO[C@H](C[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C17H18O4 0 Marvin 26.1 7 2026-09-22 +C20133 InChI InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1 C17H18O4 0 Marvin 26.1 7 2026-09-22 +C20133 InChIKey JQRWWSPNQHLXDY-GVDBMIGSSA-N Marvin 26.1 7 2026-09-22 +C20134 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H32ClNO6 0 Marvin 26.1 7 2026-09-22 +C20134 InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C25H32ClNO6 0 Marvin 26.1 7 2026-09-22 +C20134 InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N Marvin 26.1 7 2026-09-22 +C20135 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-22 +C20135 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-22 +C20135 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-22 +C20136 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-22 +C20136 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-22 +C20136 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-22 +C20137 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-22 +C20137 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-22 +C20137 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-22 +C20138 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +C20138 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +C20138 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-22 +C20139 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-22 +C20139 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33-,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-22 +C20139 InChIKey ULDWTSQHEYEWRZ-CBEYZXOKSA-M Marvin 26.1 7 2026-09-22 +C20140 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-22 +C20140 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33-,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-22 +C20140 InChIKey PULZTTSKUYCAPJ-GGHJJXNBSA-L Marvin 26.1 7 2026-09-22 +C20141 SMILE c1ccc2nc3ccccc3cc2c1 C13H9N 0 Marvin 26.1 7 2026-09-22 +C20141 InChI InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H C13H9N 0 Marvin 26.1 7 2026-09-22 +C20141 InChIKey DZBUGLKDJFMEHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20142 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-22 +C20142 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-22 +C20142 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20143 SMILE CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +C20143 InChI InChI=1S/C27H44O2/c1-18(17-28)6-5-7-19(2)23-10-11-24-22-9-8-20-16-21(29)12-14-26(20,3)25(22)13-15-27(23,24)4/h16,18-19,22-25,28H,5-15,17H2,1-4H3/t18?,19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +C20143 InChIKey CXUORUGFOXGJNY-XVENTEFESA-N Marvin 26.1 7 2026-09-22 +C20144 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-22 +C20144 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +C20144 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-22 +C20145 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-22 +C20145 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C20145 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-22 +C20146 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)CC(C)(C)[C@H]1CC3 C20H32O 0 Marvin 26.1 7 2026-09-22 +C20146 InChI InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15-,16-,17+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C20146 InChIKey KMRGROLDAASNIW-JGFIGGHZSA-N Marvin 26.1 7 2026-09-22 +C20147 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +C20147 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C20147 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-22 +C20148 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-22 +C20148 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +C20148 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-22 +C20149 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C20149 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C20149 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-22 +C20150 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +C20150 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +C20150 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-22 +C20151 SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O4 0 Marvin 26.1 7 2026-09-22 +C20151 InChI InChI=1S/C22H34O4/c1-12-9-17(24)16-10-15-13(2)19(26-14(3)23)7-8-22(15,6)11-18(25)20(12)21(16,4)5/h15-19,24-25H,2,7-11H2,1,3-6H3/t15-,16-,17+,18+,19+,22+/m1/s1 C22H34O4 0 Marvin 26.1 7 2026-09-22 +C20151 InChIKey KHXOPJUQEGBFTQ-WDHPPJNLSA-N Marvin 26.1 7 2026-09-22 +C20152 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-22 +C20152 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +C20152 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-22 +C20153 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-22 +C20153 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-22 +C20153 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-22 +C20154 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +C20154 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-22 +C20154 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +C20155 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-22 +C20155 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-22 +C20155 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20156 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C20156 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C20156 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +C20157 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-22 +C20157 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-22 +C20157 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20158 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-22 +C20158 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18,21H,6-7,9-10,12-14H2,1-5H3/b15-11+/t17-,18-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +C20158 InChIKey KPOGKOXAZMFZNM-ATPOGHATSA-N Marvin 26.1 7 2026-09-22 +C20159 SMILE CC(=C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20159 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20159 InChIKey OZQAPQSEYFAMCY-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +C20160 SMILE CC(O)C(N=C([O-])C1N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C([O-])C(Cc2c[nH]c3ccccc23)N=C([O-])C(Cc2ccc(O)cc2)N=C([O-])C(CSSC1(C)C)N=C([O-])C([NH3+])Cc1ccccc1)C(C)O)C([O-])=N C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-22 +C20160 InChI InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/p-6 C50H61N11O11S2 -6 Marvin 26.1 7 2026-09-22 +C20160 InChIKey PZWWYAHWHHNCHO-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +C20161 SMILE C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +C20161 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20161 InChIKey ADIDQIZBYUABQK-RWMBFGLXSA-N Marvin 26.1 7 2026-09-22 +C20162 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C20162 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20162 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-22 +C20163 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20163 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20163 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-22 +C20164 SMILE CC1(C)SSC(C)(C)[C@@H](N=C([O-])[C@@H]([NH3+])Cc2ccc(O)cc2)C([O-])=NCC([O-])=[NH+][C@@H](Cc2ccccc2)C([O-])=N[C@H]1C([O-])=O C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-22 +C20164 InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/p-3/t20-,21-,23-,24-/m0/s1 C30H36N5O7S2 -3 Marvin 26.1 7 2026-09-22 +C20164 InChIKey MCMMCRYPQBNCPH-WMIMKTLMSA-K Marvin 26.1 7 2026-09-22 +C20165 SMILE CC(C)C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])CN=C([O-])[C@@H](CO)N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C33H41N6O10 -5 Marvin 26.1 7 2026-09-22 +C20165 InChI InChI=1S/C33H46N6O10/c1-18(2)13-24(32(47)39-28(19(3)41)33(48)49)37-31(46)25(15-20-7-5-4-6-8-20)36-27(43)16-35-30(45)26(17-40)38-29(44)23(34)14-21-9-11-22(42)12-10-21/h4-12,18-19,23-26,28,40-42H,13-17,34H2,1-3H3,(H,35,45)(H,36,43)(H,37,46)(H,38,44)(H,39,47)(H,48,49)/p-5/t19-,23+,24+,25+,26-,28+/m1/s1 C33H41N6O10 -5 Marvin 26.1 7 2026-09-22 +C20165 InChIKey PKSODCLCMBUCPW-LVNBQDLPSA-I Marvin 26.1 7 2026-09-22 +C20166 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)c1oc2ccccc2c1C[C@@]35O C26H26NO4 1 Marvin 26.1 7 2026-09-22 +C20166 InChI InChI=1S/C26H25NO4/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2/p+1/t20-,24+,25+,26-/m1/s1 C26H26NO4 1 Marvin 26.1 7 2026-09-22 +C20166 InChIKey ZHVWWEYETMPAMX-IFKAHUTRSA-O Marvin 26.1 7 2026-09-22 +C20167 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)\C(C[C@]35O)=C\c1ccccc1 C27H28NO4 1 Marvin 26.1 7 2026-09-22 +C20167 InChI InChI=1S/C27H27NO4/c29-20-9-8-18-13-21-27(31)14-19(12-16-4-2-1-3-5-16)23(30)25-26(27,22(18)24(20)32-25)10-11-28(21)15-17-6-7-17/h1-5,8-9,12,17,21,25,29,31H,6-7,10-11,13-15H2/p+1/b19-12+/t21-,25+,26+,27-/m1/s1 C27H28NO4 1 Marvin 26.1 7 2026-09-22 +C20167 InChIKey WXOUFNFMPVMGFZ-BDQAUFNLSA-O Marvin 26.1 7 2026-09-22 +C20168 SMILE C[NH+]1CC[C@@]2(Cc3nc4ccccc4cc3C[C@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-22 +C20168 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m0/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-22 +C20168 InChIKey LEPBHAAYNPPRRA-WMZHIEFXSA-O Marvin 26.1 7 2026-09-22 +C20169 SMILE C[NH+]1CC[C@]2(Cc3nc4ccccc4cc3C[C@@H]2C1)c1cccc(O)c1 C23H25N2O 1 Marvin 26.1 7 2026-09-22 +C20169 InChI InChI=1S/C23H24N2O/c1-25-10-9-23(18-6-4-7-20(26)13-18)14-22-17(12-19(23)15-25)11-16-5-2-3-8-21(16)24-22/h2-8,11,13,19,26H,9-10,12,14-15H2,1H3/p+1/t19-,23+/m1/s1 C23H25N2O 1 Marvin 26.1 7 2026-09-22 +C20169 InChIKey LEPBHAAYNPPRRA-XXBNENTESA-O Marvin 26.1 7 2026-09-22 +C20170 SMILE O=C(N=C=S)c1ccccc1 C8H5NOS 0 Marvin 26.1 7 2026-09-22 +C20170 InChI InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H C8H5NOS 0 Marvin 26.1 7 2026-09-22 +C20170 InChIKey CPEKAXYCDKETEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20171 SMILE Oc1ccccc1N1CC=C([NH+]=C1[O-])c1cccc(c1)[N+]([O-])=O C16H13N3O4 0 Marvin 26.1 7 2026-09-22 +C20171 InChI InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21) C16H13N3O4 0 Marvin 26.1 7 2026-09-22 +C20171 InChIKey RCEFMOGVOYEGJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20172 SMILE CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC[C@](C)(O)C2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-22 +C20172 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11+,12-,13?,14+,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C20172 InChIKey KONGRWVLXLWGDV-XWBCKKLOSA-N Marvin 26.1 7 2026-09-22 +C20173 SMILE CC(C)[C@@H]1CCC(=C)[C@@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C20173 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20173 InChIKey WRHGORWNJGOVQY-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +C20174 SMILE C[C@H]1CCC2=C(C)CC[C@H](C[C@@H]12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +C20174 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20174 InChIKey YHAJBLWYOIUHHM-GUTXKFCHSA-N Marvin 26.1 7 2026-09-22 +C20175 SMILE C\C1=C/CC\C(C)=C\[C@H]2[C@@H](CC1)C2(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C20175 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20175 InChIKey VPDZRSSKICPUEY-JEPMYXAXSA-N Marvin 26.1 7 2026-09-22 +C20176 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-22 +C20176 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-22 +C20176 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +C20177 SMILE C[C@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +C20177 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20177 InChIKey UCQHFDKBUHCAFR-ILXRZTDVSA-N Marvin 26.1 7 2026-09-22 +C20178 SMILE C[C@@H](CCC=C(C)C)[C@]12C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +C20178 InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,8,13-14H,5,7,9-10H2,1-4H3/t13-,14-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20178 InChIKey UCQHFDKBUHCAFR-KKUMJFAQSA-N Marvin 26.1 7 2026-09-22 +C20179 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20179 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20179 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +C20180 SMILE CC1=CC=C(CC1)[C@]1(C)CCCC1(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C20180 InChI InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20180 InChIKey DYQFFTPJVWEYMH-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C20181 SMILE C[C@@H]1CC[C@H](O)[C@@]2(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H26O 0 Marvin 26.1 7 2026-09-22 +C20181 InChI InChI=1S/C15H26O/c1-9-5-6-11(16)15(4)8-7-10-13(12(9)15)14(10,2)3/h9-13,16H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C20181 InChIKey BLGPPSRDEKNCLT-CDWXYHGHSA-N Marvin 26.1 7 2026-09-22 +C20182 SMILE CC(C)[C@H]1CCC(C)=C2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C20182 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20182 InChIKey FUCYIEXQVQJBKY-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +C20183 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +C20183 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +C20183 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +C20184 SMILE CC(C)[C@H]1CC[C@@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +C20184 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +C20184 InChIKey LHYHMMRYTDARSZ-KBUPBQIOSA-N Marvin 26.1 7 2026-09-22 +C20185 SMILE C\C(C=C)=C/C[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C C20H32 0 Marvin 26.1 7 2026-09-22 +C20185 InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +C20185 InChIKey VJVMMXUPZGOBSN-URKRXPPWSA-N Marvin 26.1 7 2026-09-22 +C20186 SMILE CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C20186 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17(20)12-10-13-18(21)22/h6-7,9,11,16-17,19-20H,2-5,8,10,12-15H2,1H3,(H,21,22)/p-1/b7-6-,11-9-/t16-,17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +C20186 InChIKey CVXOCQUHJDKXHR-JFKQHRMJSA-M Marvin 26.1 7 2026-09-22 +C20187 SMILE C\C(CC[C@@H]1C(=C)CC[C@H](O)C1(C)C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20187 InChI InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20187 InChIKey OPDQSNQDIGJUIR-FEHKDBFISA-N Marvin 26.1 7 2026-09-22 +C20188 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC=C5[C@@H](CC[C@H](O)C5(C)C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20188 InChI InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20188 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-22 +C20189 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H]5CC[C@]4(O5)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20189 InChI InChI=1S/C30H50O/c1-21(2)10-9-14-26(5)16-18-28(7)23-12-11-22-25(3,4)24-13-15-30(22,31-24)29(23,8)19-17-27(28,6)20-26/h10,22-24H,9,11-20H2,1-8H3/t22-,23+,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20189 InChIKey FPGOBAVTXMFTQR-LXERUMJASA-N Marvin 26.1 7 2026-09-22 +C20190 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +C20190 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +C20190 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-22 +C20191 SMILE C[C@@H]1CC[C@]2(C)CCC(C)=C(CC[C@H]3C(C)=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]2[C@H]1C C30H50O 0 Marvin 26.1 7 2026-09-22 +C20191 InChI InChI=1S/C30H50O/c1-19-13-16-29(7)17-14-20(2)23(27(29)22(19)4)10-11-24-21(3)9-12-25-28(5,6)26(31)15-18-30(24,25)8/h9,19,22,24-27,31H,10-18H2,1-8H3/t19-,22+,24+,25+,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20191 InChIKey BMTRRCREWLAQBX-CHJNBIAGSA-N Marvin 26.1 7 2026-09-22 +C20192 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +C20192 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20192 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-22 +C20193 SMILE CC1=CC[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20193 InChI InChI=1S/C30H50O/c1-20-13-15-29(7)18-17-27(3,4)19-24(29)22(20)10-11-23-21(2)9-12-25-28(5,6)26(31)14-16-30(23,25)8/h9,23-26,31H,10-19H2,1-8H3/t23-,24-,25-,26-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20193 InChIKey BVMWOSNBDNNUBA-NBANTFJXSA-N Marvin 26.1 7 2026-09-22 +C20194 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)=C2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20194 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20194 InChIKey JOCIRBSYAYKMEF-YDPPSCFKSA-N Marvin 26.1 7 2026-09-22 +C20195 SMILE C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +C20195 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25-26,31H,9,11,13-19H2,1-8H3/t21-,22-,23-,25-,26-,28+,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20195 InChIKey DICCPNLDOZNSML-CEEMYSEHSA-N Marvin 26.1 7 2026-09-22 +C20196 SMILE COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1 C23H28O8 0 Marvin 26.1 7 2026-09-22 +C20196 InChI InChI=1S/C23H28O8/c1-12(24)30-16-9-15(20(26)28-4)22(2)7-5-14-21(27)31-17(13-6-8-29-11-13)10-23(14,3)19(22)18(16)25/h6,8,11,14-17,19H,5,7,9-10H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1 C23H28O8 0 Marvin 26.1 7 2026-09-22 +C20196 InChIKey OBSYBRPAKCASQB-AGQYDFLVSA-N Marvin 26.1 7 2026-09-22 +C20197 SMILE C[C@@H]1C[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C C22H30O6 0 Marvin 26.1 7 2026-09-22 +C20197 InChI InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 C22H30O6 0 Marvin 26.1 7 2026-09-22 +C20197 InChIKey BOJKFRKNLSCGHY-HXGSDTCMSA-N Marvin 26.1 7 2026-09-22 +C20198 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +C20198 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(30-10)1-29-36(21,22)32-38(25,26)34-39(27,28)33-37(23,24)31-35(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,18,19,20)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +C20198 InChIKey WYJWVZZCMBUPSP-KQYNXXCUSA-I Marvin 26.1 7 2026-09-22 +C20199 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-22 +C20199 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-22 +C20199 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-22 +C20200 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20200 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +C20200 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-22 +C20201 SMILE COC1=C(C=O)C(=O)OC(=C1)[C@@H]1[C@@H](C)C=C[C@H]2CCCC[C@@H]12 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C20201 InChI InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +C20201 InChIKey AWQLNKJBXASXDU-SFDCBXKLSA-N Marvin 26.1 7 2026-09-22 +C20202 SMILE CN(C)c1ccc(cc1)N=C1c2ccc(cc2Nc2cc(ccc12)[NH+]=C([O-])CC[NH+]1CCCC1)[NH+]=C([O-])CC[NH+]1CCCC1 C35H45N7O2 2 Marvin 26.1 7 2026-09-22 +C20202 InChI InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)/p+2 C35H45N7O2 2 Marvin 26.1 7 2026-09-22 +C20202 InChIKey RKPYSYRMIXRZJT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +C20203 SMILE COc1cc(COC(=O)CCCC\C=C\C(C)C)ccc1O C18H26O4 0 Marvin 26.1 7 2026-09-22 +C20203 InChI InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+ C18H26O4 0 Marvin 26.1 7 2026-09-22 +C20203 InChIKey ZICNYIDDNJYKCP-SOFGYWHQSA-N Marvin 26.1 7 2026-09-22 +C20204 SMILE CS\C=C\C(\O)=N\CCO C6H11NO2S 0 Marvin 26.1 7 2026-09-22 +C20204 InChI InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ C6H11NO2S 0 Marvin 26.1 7 2026-09-22 +C20204 InChIKey NBRCIHAGNJRRRI-GORDUTHDSA-N Marvin 26.1 7 2026-09-22 +C20205 SMILE C[C@@H]1CC[C@]23COC(=O)C2=CCC[C@@H]3[C@@]1(C)C[C@H](OC(C)=O)c1ccoc1 C22H28O5 0 Marvin 26.1 7 2026-09-22 +C20205 InChI InChI=1S/C22H28O5/c1-14-7-9-22-13-26-20(24)17(22)5-4-6-19(22)21(14,3)11-18(27-15(2)23)16-8-10-25-12-16/h5,8,10,12,14,18-19H,4,6-7,9,11,13H2,1-3H3/t14-,18+,19-,21+,22-/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-22 +C20205 InChIKey DZAYTXGDCMMRGZ-MHMMHEKKSA-N Marvin 26.1 7 2026-09-22 +C20206 SMILE CCCC(=O)C1=C([O-])C(C)(C)C([O-])=C(CC2=C([O-])C(C)(C)C([O-])=C(C(=O)CCC)C2=O)C1=O C25H28O8 -4 Marvin 26.1 7 2026-09-22 +C20206 InChI InChI=1S/C25H32O8/c1-7-9-14(26)16-18(28)12(20(30)24(3,4)22(16)32)11-13-19(29)17(15(27)10-8-2)23(33)25(5,6)21(13)31/h30-33H,7-11H2,1-6H3/p-4 C25H28O8 -4 Marvin 26.1 7 2026-09-22 +C20206 InChIKey BTEFKZZSPZYUSO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +C20207 SMILE CC(C)CC(=O)c1c(O)c(C)c(O)c(C=O)c1O C13H16O5 0 Marvin 26.1 7 2026-09-22 +C20207 InChI InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3 C13H16O5 0 Marvin 26.1 7 2026-09-22 +C20207 InChIKey NGJANBBWZSMYRM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20208 SMILE C[C@@]1(CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C20208 InChI InChI=1S/C20H30O2/c1-13-7-10-20-12-14(13)11-15(20)5-6-16-18(2,17(21)22)8-4-9-19(16,20)3/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15-,16-,18-,19-,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +C20208 InChIKey REZQHIIQALKSCD-WKSOIMLMSA-M Marvin 26.1 7 2026-09-22 +C20209 SMILE OC1=C(OC(=CC1=O)C([O-])=O)C([O-])=O C7H2O7 -2 Marvin 26.1 7 2026-09-22 +C20209 InChI InChI=1S/C7H4O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1,9H,(H,10,11)(H,12,13)/p-2 C7H2O7 -2 Marvin 26.1 7 2026-09-22 +C20209 InChIKey ZEGRKMXCOCRTCS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20210 SMILE COc1cc([O-])c2C(=O)C=C(C)Oc2c1 C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C20210 InChI InChI=1S/C11H10O4/c1-6-3-8(12)11-9(13)4-7(14-2)5-10(11)15-6/h3-5,13H,1-2H3/p-1 C11H9O4 -1 Marvin 26.1 7 2026-09-22 +C20210 InChIKey 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InChI=1S/C35H64O7/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33-23-24-34(42-33)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)41-35(28)40/h25,27,29-34,36-39H,3-24,26H2,1-2H3/t27-,29+,30+,31+,32+,33+,34+/m0/s1 C35H64O7 0 Marvin 26.1 7 2026-09-22 +C20213 InChIKey XNODZYPOIPVPRF-CGWDHHCXSA-N Marvin 26.1 7 2026-09-22 +C20214 SMILE C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C\C=C3/[C@H](O)COC3=O)C(=C)CC[C@H]12 C20H30O5 0 Marvin 26.1 7 2026-09-22 +C20214 InChI InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 C20H30O5 0 Marvin 26.1 7 2026-09-22 +C20214 InChIKey BOJKULTULYSRAS-OTESTREVSA-N Marvin 26.1 7 2026-09-22 +C20215 SMILE COc1cc(CN=C([O-])CCCC\C=C\CC(C)C)ccc1O C19H28NO3 -1 Marvin 26.1 7 2026-09-22 +C20215 InChI InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h5,7,11-13,15,21H,4,6,8-10,14H2,1-3H3,(H,20,22)/p-1/b7-5+ C19H28NO3 -1 Marvin 26.1 7 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InChI=1S/C21H30O3/c1-5-6-7-8-14-11-16(22)19-17(12-14)24-20-18(19)15(13(2)3)9-10-21(20,4)23/h11-12,15,18,20,22-23H,2,5-10H2,1,3-4H3/t15-,18+,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +C20218 InChIKey RBEAVAMWZAJWOI-MTOHEIAKSA-N Marvin 26.1 7 2026-09-22 +C20219 SMILE CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +C20219 InChI InChI=1S/C21H32O2/c1-5-6-7-11-18-14-20(22)19(21(23)15-18)13-12-17(4)10-8-9-16(2)3/h9,12,14-15,22-23H,5-8,10-11,13H2,1-4H3/b17-12+ C21H32O2 0 Marvin 26.1 7 2026-09-22 +C20219 InChIKey QXACEHWTBCFNSA-SFQUDFHCSA-N Marvin 26.1 7 2026-09-22 +C20220 SMILE Cc1c(nn(c1-c1ccc(I)cc1)-c1ccc(Cl)cc1Cl)C(O)=NN1CCCCC1 C22H21Cl2IN4O 0 Marvin 26.1 7 2026-09-22 +C20220 InChI InChI=1S/C22H21Cl2IN4O/c1-14-20(22(30)27-28-11-3-2-4-12-28)26-29(19-10-7-16(23)13-18(19)24)21(14)15-5-8-17(25)9-6-15/h5-10,13H,2-4,11-12H2,1H3,(H,27,30) C22H21Cl2IN4O 0 Marvin 26.1 7 2026-09-22 +C20220 InChIKey BUZAJRPLUGXRAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20221 SMILE 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InChI InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C5H8N2O4 0 Marvin 26.1 7 2026-09-22 +C20232 InChIKey GHIKATUDZMBUJC-IHWYPQMZSA-N Marvin 26.1 7 2026-09-22 +C20233 SMILE OC1[C@H]2C[C@@H](CN3[C@@H]2CCCC3=O)[C@@H]2CCCC[NH+]12 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C20233 InChI InChI=1S/C15H24N2O2/c18-14-6-3-5-13-11-8-10(9-17(13)14)12-4-1-2-7-16(12)15(11)19/h10-13,15,19H,1-9H2/p+1/t10-,11-,12-,13+,15?/m0/s1 C15H25N2O2 1 Marvin 26.1 7 2026-09-22 +C20233 InChIKey LCORZQTZVFOPGT-BVIXPPBVSA-O Marvin 26.1 7 2026-09-22 +C20234 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +C20234 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +C20234 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20235 SMILE CC(C)=CCC\C(C)=C(/C)COP([O-])(=O)OP([O-])([O-])=O C11H19O7P2 -3 Marvin 26.1 7 2026-09-22 +C20235 InChI InChI=1S/C11H22O7P2/c1-9(2)6-5-7-10(3)11(4)8-17-20(15,16)18-19(12,13)14/h6H,5,7-8H2,1-4H3,(H,15,16)(H2,12,13,14)/p-3/b11-10+ C11H19O7P2 -3 Marvin 26.1 7 2026-09-22 +C20235 InChIKey PRUWPPRJQIGKNB-ZHACJKMWSA-K Marvin 26.1 7 2026-09-22 +C20236 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +C20236 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +C20236 InChIKey GUBGYTABKSRVRQ-OKIQBEFVSA-N Marvin 26.1 7 2026-09-22 +C20237 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +C20237 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +C20249 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-22 +C20249 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-22 +C20249 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +C20250 SMILE C\C(=C\N)C(=O)OO C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C20250 InChI InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2- C4H7NO3 0 Marvin 26.1 7 2026-09-22 +C20250 InChIKey DYYSAMFOJRGAMQ-IHWYPQMZSA-N Marvin 26.1 7 2026-09-22 +C20251 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +C20251 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4-,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +C20251 InChIKey VYEGBDHSGHXOGT-QFYCRYKCSA-N Marvin 26.1 7 2026-09-22 +C20252 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-22 +C20252 InChI 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CC(C)[C@@]12C[C@@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-22 +C20261 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +C20261 InChIKey DZVXRFMREAADPP-JXUBOQSCSA-N Marvin 26.1 7 2026-09-22 +C20262 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-22 +C20262 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-22 +C20262 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-22 +C20263 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C20263 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +C20263 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-22 +C20264 SMILE C[C@H](O)[C@@H](O)C1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +C20264 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4?,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +C20264 InChIKey FNKQXYHWGSIFBK-QERKPNDOSA-O Marvin 26.1 7 2026-09-22 +C20266 SMILE [NH3+]CCCC[NH+](Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc12 C21H29N5 2 Marvin 26.1 7 2026-09-22 +C20266 InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-2,6,8-10,13,19H,3-5,7,11-12,14-15,22H2,(H,24,25)/p+2/t19-/m0/s1 C21H29N5 2 Marvin 26.1 7 2026-09-22 +C20266 InChIKey WVLHHLRVNDMIAR-IBGZPJMESA-P Marvin 26.1 7 2026-09-22 +C20267 SMILE CC1=NC=C(CN)C(=[NH2+])N1 C6H11N4 1 Marvin 26.1 7 2026-09-22 +C20267 InChI InChI=1S/C6H10N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,2,7H2,1H3,(H2,8,9,10)/p+1 C6H11N4 1 Marvin 26.1 7 2026-09-22 +C20267 InChIKey OZOHTVFCSKFMLL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20268 SMILE COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O C18H20O5 0 Marvin 26.1 7 2026-09-22 +C20268 InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5- C18H20O5 0 Marvin 26.1 7 2026-09-22 +C20268 InChIKey HVXBOLULGPECHP-WAYWQWQTSA-N Marvin 26.1 7 2026-09-22 +C20269 SMILE COC1=C\C(=C\C=C)C=CC1=O C10H10O2 0 Marvin 26.1 7 2026-09-22 +C20269 InChI InChI=1S/C10H10O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7H,1H2,2H3/b8-4+ C10H10O2 0 Marvin 26.1 7 2026-09-22 +C20269 InChIKey CDFKJSCCQGJMHM-XBXARRHUSA-N Marvin 26.1 7 2026-09-22 +C20270 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +C20270 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +C20270 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-22 +C20271 SMILE CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C C10H13O3 -1 Marvin 26.1 7 2026-09-22 +C20271 InChI InChI=1S/C10H14O3/c1-6-4-8(11)7(5-9(12)13)10(6,2)3/h4,7H,5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H13O3 -1 Marvin 26.1 7 2026-09-22 +C20271 InChIKey UJJNLVMCZZZXFW-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C20272 SMILE CC(C)[C@@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C20272 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20272 InChIKey QMAYBMKBYCGXDH-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-22 +C20273 SMILE CC(C)[C@@H]1CCC(=C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C20273 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20273 InChIKey WRHGORWNJGOVQY-ZNMIVQPWSA-N Marvin 26.1 7 2026-09-22 +C20274 SMILE CC(C)[C@@H]1CC[C@@]2(C)[C@H]3CCC(=C)C2[C@@H]13 C15H24 0 Marvin 26.1 7 2026-09-22 +C20274 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12-,13-,14?,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20274 InChIKey UPVZPMJSRSWJHQ-XIQJJJERSA-N Marvin 26.1 7 2026-09-22 +C20275 SMILE CC(C)[C@@H]1CC[C@]2(C)C3CCC(C13)C2=C C15H24 0 Marvin 26.1 7 2026-09-22 +C20275 InChI InChI=1S/C15H24/c1-9(2)11-7-8-15(4)10(3)12-5-6-13(15)14(11)12/h9,11-14H,3,5-8H2,1-2,4H3/t11-,12?,13?,14?,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20275 InChIKey VOBBUADSYROGAT-DYQPHDICSA-N Marvin 26.1 7 2026-09-22 +C20276 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-22 +C20276 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-22 +C20276 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-22 +C20277 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +C20277 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +C20277 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-22 +C20278 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +C20278 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +C20278 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-22 +C20279 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-22 +C20279 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-22 +C20279 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +C20280 SMILE Oc1ccc2c(\N=N\c3ccccc3)c(O)ccc2c1 C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C20280 InChI InChI=1S/C16H12N2O2/c19-13-7-8-14-11(10-13)6-9-15(20)16(14)18-17-12-4-2-1-3-5-12/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C20280 InChIKey JVWRDWIVNBPMRR-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C20281 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2ccccc12 C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C20281 InChI InChI=1S/C16H12N2O2/c19-13-8-6-12(7-9-13)17-18-16-14-4-2-1-3-11(14)5-10-15(16)20/h1-10,19-20H/b18-17+ C16H12N2O2 0 Marvin 26.1 7 2026-09-22 +C20281 InChIKey VFCMIQSRZVLDRW-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C20282 SMILE Oc1ccc(cc1)\N=N\c1c(O)ccc2cc(O)ccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-22 +C20282 InChI InChI=1S/C16H12N2O3/c19-12-4-2-11(3-5-12)17-18-16-14-7-6-13(20)9-10(14)1-8-15(16)21/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-22 +C20282 InChIKey AKAPJADGYIGRPD-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C20283 SMILE Oc1ccc(cc1O)\N=N\c1c(O)ccc2ccccc12 C16H12N2O3 0 Marvin 26.1 7 2026-09-22 +C20283 InChI InChI=1S/C16H12N2O3/c19-13-8-6-11(9-15(13)21)17-18-16-12-4-2-1-3-10(12)5-7-14(16)20/h1-9,19-21H/b18-17+ C16H12N2O3 0 Marvin 26.1 7 2026-09-22 +C20283 InChIKey SBQMYKDRQXVKJM-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +C20284 SMILE N#[N+]c1ccccc1 C6H5N2 1 Marvin 26.1 7 2026-09-22 +C20284 InChI InChI=1S/C6H5N2/c7-8-6-4-2-1-3-5-6/h1-5H/q+1 C6H5N2 1 Marvin 26.1 7 2026-09-22 +C20284 InChIKey CIZVQWNPBGYCGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20285 SMILE CC([O-])=[NH+]c1ccc(cc1)-c1ccccc1 C14H13NO 0 Marvin 26.1 7 2026-09-22 +C20285 InChI InChI=1S/C14H13NO/c1-11(16)15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,1H3,(H,15,16) C14H13NO 0 Marvin 26.1 7 2026-09-22 +C20285 InChIKey SVLDILRDQOVJED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20286 SMILE Cn1c(NO)nc2ncc(cc12)-c1ccccc1 C13H12N4O 0 Marvin 26.1 7 2026-09-22 +C20286 InChI InChI=1S/C13H12N4O/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-18/h2-8,18H,1H3,(H,14,15,16) C13H12N4O 0 Marvin 26.1 7 2026-09-22 +C20286 InChIKey DCVWQAGUQFBCTF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20287 SMILE CC(=O)ONc1nc2ncc(cc2n1C)-c1ccccc1 C15H14N4O2 0 Marvin 26.1 7 2026-09-22 +C20287 InChI InChI=1S/C15H14N4O2/c1-10(20)21-18-15-17-14-13(19(15)2)8-12(9-16-14)11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17,18) C15H14N4O2 0 Marvin 26.1 7 2026-09-22 +C20287 InChIKey OVPSYMLYTZOTQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20288 SMILE Cn1c(NOS([O-])(=O)=O)nc2ncc(cc12)-c1ccccc1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-22 +C20288 InChI InChI=1S/C13H12N4O4S/c1-17-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(17)16-21-22(18,19)20/h2-8H,1H3,(H,14,15,16)(H,18,19,20)/p-1 C13H11N4O4S -1 Marvin 26.1 7 2026-09-22 +C20288 InChIKey LPVOGSWZCYNQGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20289 SMILE Cn1c(NO)nc2c1ccc1ncccc21 C11H10N4O 0 Marvin 26.1 7 2026-09-22 +C20289 InChI InChI=1S/C11H10N4O/c1-15-9-5-4-8-7(3-2-6-12-8)10(9)13-11(15)14-16/h2-6,16H,1H3,(H,13,14) C11H10N4O 0 Marvin 26.1 7 2026-09-22 +C20289 InChIKey QYFQSQCBYZOECM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20290 SMILE CC(=O)ONc1nc2c(ccc3ncccc23)n1C C13H12N4O2 0 Marvin 26.1 7 2026-09-22 +C20290 InChI InChI=1S/C13H12N4O2/c1-8(18)19-16-13-15-12-9-4-3-7-14-10(9)5-6-11(12)17(13)2/h3-7H,1-2H3,(H,15,16) C13H12N4O2 0 Marvin 26.1 7 2026-09-22 +C20290 InChIKey ZNLLBBZONQYLII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20291 SMILE Cc1cnc2ccc3n(C)c(NO)nc3c2n1 C11H11N5O 0 Marvin 26.1 7 2026-09-22 +C20291 InChI InChI=1S/C11H11N5O/c1-6-5-12-7-3-4-8-10(9(7)13-6)14-11(15-17)16(8)2/h3-5,17H,1-2H3,(H,14,15) C11H11N5O 0 Marvin 26.1 7 2026-09-22 +C20291 InChIKey FVNCCTJGBOTWTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20292 SMILE C[N+](C)(C)C C4H12N 1 Marvin 26.1 7 2026-09-22 +C20292 InChI InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +C20292 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C40H58O2/c1-29(21-23-35-33(5)19-13-25-39(35,7)8)15-11-17-31(3)27-37(41)38(42)28-32(4)18-12-16-30(2)22-24-36-34(6)20-14-26-40(36,9)10/h11-12,15-18,21-24,27-28,37-38,41-42H,13-14,19-20,25-26H2,1-10H3/b17-11+,18-12+,23-21+,24-22+,29-15+,30-16+,31-27+,32-28+ C40H58O2 0 Marvin 26.1 7 2026-09-22 +C20332 InChIKey LAMXZCLZRAUDED-WDJSDFAOSA-N Marvin 26.1 7 2026-09-22 +C20333 SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C14H18N2O10 -4 Marvin 26.1 7 2026-09-22 +C20333 InChI InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-4/t9-,14?/m0/s1 C14H18N2O10 -4 Marvin 26.1 7 2026-09-22 +C20333 InChIKey HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-22 +C20334 SMILE OCCCCC(O)CO C6H14O3 0 Marvin 26.1 7 2026-09-22 +C20334 InChI InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2 C6H14O3 0 Marvin 26.1 7 2026-09-22 +C20334 InChIKey ZWVMLYRJXORSEP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20335 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-22 +C20335 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +C20335 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20336 SMILE [NH4+].[NH4+].CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccccc1S([O-])(=O)=O C37H42N4O9S3 0 Marvin 26.1 7 2026-09-22 +C20336 InChI InChI=1S/C37H36N2O9S3.2H3N/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45;;/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48);2*1H3 C37H42N4O9S3 0 Marvin 26.1 7 2026-09-22 +C20336 InChIKey HMEKVHWROSNWPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20337 SMILE [Na+].[Na+].Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S([O-])(=O)=O)c3C(=O)c4ccccc4C(=O)c23)c(c1)S([O-])(=O)=O C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-22 +C20337 InChI InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 C28H20N2Na2O8S2 0 Marvin 26.1 7 2026-09-22 +C20337 InChIKey FPAYXBWMYIMERV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20338 SMILE CCCCCCCCCCC(CO)CCCCCCCC C20H42O 0 Marvin 26.1 7 2026-09-22 +C20338 InChI InChI=1S/C20H42O/c1-3-5-7-9-11-12-14-16-18-20(19-21)17-15-13-10-8-6-4-2/h20-21H,3-19H2,1-2H3 C20H42O 0 Marvin 26.1 7 2026-09-22 +C20338 InChIKey LEACJMVNYZDSKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20339 SMILE CN(C)C(C)=O C4H9NO 0 Marvin 26.1 7 2026-09-22 +C20339 InChI InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3 C4H9NO 0 Marvin 26.1 7 2026-09-22 +C20339 InChIKey FXHOOIRPVKKKFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20340 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C24H41O7 -1 Marvin 26.1 7 2026-09-22 +C20340 InChI InChI=1S/C24H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)30-18-19(25)23-21(27)22(28)24(29)31-23/h19,23,25,27-28H,2-18H2,1H3/p-1/t19-,23+/m0/s1 C24H41O7 -1 Marvin 26.1 7 2026-09-22 +C20340 InChIKey LITUBCVUXPBCGA-WMZHIEFXSA-M Marvin 26.1 7 2026-09-22 +C20341 SMILE [Na+].[Na+].OC(CC([O-])=O)C([O-])=O C4H4Na2O5 0 Marvin 26.1 7 2026-09-22 +C20341 InChI InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2 C4H4Na2O5 0 Marvin 26.1 7 2026-09-22 +C20341 InChIKey WPUMTJGUQUYPIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20342 SMILE CC(C)COC(=O)c1ccc(O)cc1 C11H14O3 0 Marvin 26.1 7 2026-09-22 +C20342 InChI InChI=1S/C11H14O3/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9/h3-6,8,12H,7H2,1-2H3 C11H14O3 0 Marvin 26.1 7 2026-09-22 +C20342 InChIKey XPJVKCRENWUEJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20343 SMILE CC(C)OC(=O)c1ccc(O)cc1 C10H12O3 0 Marvin 26.1 7 2026-09-22 +C20343 InChI InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-22 +C20343 InChIKey CMHMMKSPYOOVGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20344 SMILE [Na+].[Na+].[Na+].Oc1ccc2cc(cc(c2c1\N=N\c1ccc(c2ccccc12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-22 +C20344 InChI InChI=1S/C20H14N2O10S3.3Na/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);;;/q;3*+1/p-3/b22-21+;;; C20H11N2Na3O10S3 0 Marvin 26.1 7 2026-09-22 +C20344 InChIKey SWGJCIMEBVHMTA-ZRUFZDNISA-K Marvin 26.1 7 2026-09-22 +C20345 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-22 +C20345 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-22 +C20345 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20346 SMILE [Na+].[Na+].Nc1cc(cc2cc(c(\N=N\c3ccccc3)c(O)c12)S([O-])(=O)=O)S([O-])(=O)=O C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-22 +C20346 InChI InChI=1S/C16H13N3O7S2.2Na/c17-12-8-11(27(21,22)23)6-9-7-13(28(24,25)26)15(16(20)14(9)12)19-18-10-4-2-1-3-5-10;;/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2/b19-18+;; C16H11N3Na2O7S2 0 Marvin 26.1 7 2026-09-22 +C20346 InChIKey LQJVOKWHGUAUHK-BUFQOAPZSA-L Marvin 26.1 7 2026-09-22 +C20347 SMILE [Na+].[Na+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1=C2C=C(I)C(=O)C(I)=C2Oc2c(I)c([O-])c(I)cc12 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-22 +C20347 InChI InChI=1S/C20H4Cl4I4O5.2Na/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2 C20H2Cl4I4Na2O5 0 Marvin 26.1 7 2026-09-22 +C20347 InChIKey UWBXIFCTIZXXLS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20348 SMILE [Na+].CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3[o+]c2c1)N(CC)CC C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-22 +C20348 InChI InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1 C27H29N2NaO7S2 0 Marvin 26.1 7 2026-09-22 +C20348 InChIKey SXQCTESRRZBPHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20349 SMILE [Na+].[Na+].[O-]S(=O)(=O)c1cc(c2[nH+]c(ccc2c1)[C-]1C(=O)c2ccccc2C1=O)S([O-])(=O)=O C18H9NNa2O8S2 0 Marvin 26.1 7 2026-09-22 +C20349 InChI InChI=1S/C18H10NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8H,(H,22,23,24)(H,25,26,27);;/q-1;2*+1/p-1 C18H10NNa2O8S2 1 Marvin 26.1 7 2026-09-22 +C20349 InChIKey USTGTCBGFHFTIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20350 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-22 +C20350 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-22 +C20350 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-22 +C20351 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-22 +C20351 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-22 +C20351 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-22 +C20352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C55H89O11P2 -3 Marvin 26.1 7 2026-09-22 +C20352 InChI InChI=1S/C55H92O11P2/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-68(61,62)66-55-54(57)53(56)52(65-55)41-64-67(58,59)60/h21,23,25,27,29,31,33,35,37,39,52-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)(H2,58,59,60)/p-3/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H89O11P2 -3 Marvin 26.1 7 2026-09-22 +C20352 InChIKey NUWRQHMMPHBACN-VSQGLHABSA-K Marvin 26.1 7 2026-09-22 +C20353 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +C20353 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +C20353 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-22 +C20354 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-22 +C20354 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-22 +C20354 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-22 +C20355 SMILE CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC C27H50O6 0 Marvin 26.1 7 2026-09-22 +C20355 InChI InChI=1S/C27H50O6/c1-7-13-16-21(10-4)25(28)31-19-24(33-27(30)23(12-6)18-15-9-3)20-32-26(29)22(11-5)17-14-8-2/h21-24H,7-20H2,1-6H3 C27H50O6 0 Marvin 26.1 7 2026-09-22 +C20355 InChIKey DGSZGZSCHSQXFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20356 SMILE CC(C)CCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-22 +C20356 InChI InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-22 +C20356 InChIKey XDOFQFKRPWOURC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20357 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +C20357 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +C20357 InChIKey KCAODEOZHCZEBC-TUHJILAWSA-J Marvin 26.1 7 2026-09-22 +C20358 SMILE [Na+].[Na+].[Na+].[Ca++].CCOc1ccc(CC(CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O)[NH+](CC([O-])=O)CC([O-])=O)cc1 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-22 +C20358 InChI InChI=1S/C23H33N3O11.Ca.3Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;;/q;+2;3*+1/p-3 C23H30CaN3Na3O11 2 Marvin 26.1 7 2026-09-22 +C20358 InChIKey NAHFLJIBOXGAOE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +C20359 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-22 +C20359 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-9-8(18)11(25)13(15(27)28)36-16(9)37-40(32,33)38-39(30,31)34-4-6-10(24)12(26)14(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-14,16,24-26H,4,18H2,1H3,(H,19,22)(H,27,28)(H,30,31)(H,32,33)(H,20,23,29)/p-4/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H22N4O17P2 -4 Marvin 26.1 7 2026-09-22 +C20359 InChIKey RRAQYLXLCYIZBB-HHKCBAECSA-J Marvin 26.1 7 2026-09-22 +C20360 SMILE [Na+].CC(=C)CS([O-])(=O)=O C4H7NaO3S 0 Marvin 26.1 7 2026-09-22 +C20360 InChI InChI=1S/C4H8O3S.Na/c1-4(2)3-8(5,6)7;/h1,3H2,2H3,(H,5,6,7);/q;+1/p-1 C4H7NaO3S 0 Marvin 26.1 7 2026-09-22 +C20360 InChIKey SZHIIIPPJJXYRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20361 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C20361 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +C20361 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20362 SMILE CCC1=C(O)C(=O)C=CO1 C7H8O3 0 Marvin 26.1 7 2026-09-22 +C20362 InChI InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 C7H8O3 0 Marvin 26.1 7 2026-09-22 +C20362 InChIKey YIKYNHJUKRTCJL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20363 SMILE O=C1OCCO1 C3H4O3 0 Marvin 26.1 7 2026-09-22 +C20363 InChI InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 C3H4O3 0 Marvin 26.1 7 2026-09-22 +C20363 InChIKey KMTRUDSVKNLOMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20364 SMILE OC[C@@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-22 +C20364 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5-/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +C20364 InChIKey CIWBSHSKHKDKBQ-DUZGATOHSA-M Marvin 26.1 7 2026-09-22 +C20365 SMILE CCCCCCCCCCOC(=O)CCCCCCC\C=C/CCCCCCCC C28H54O2 0 Marvin 26.1 7 2026-09-22 +C20365 InChI InChI=1S/C28H54O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h15-16H,3-14,17-27H2,1-2H3/b16-15- C28H54O2 0 Marvin 26.1 7 2026-09-22 +C20365 InChIKey SASYSVUEVMOWPL-NXVVXOECSA-N Marvin 26.1 7 2026-09-22 +C20366 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-22 +C20366 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-22 +C20366 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +C20367 SMILE [O-]C(=O)\C=C\C(=C/C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-22 +C20367 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3+ C7H3NO7 -2 Marvin 26.1 7 2026-09-22 +C20367 InChIKey WQSLVSOAROUIFS-MVJNYCIBSA-L Marvin 26.1 7 2026-09-22 +C20368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-22 +C20368 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54-,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-22 +C20368 InChIKey YRIPSPRNAZBQAG-VSQGLHABSA-M Marvin 26.1 7 2026-09-22 +C20369 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)C1=O C55H88O8P -1 Marvin 26.1 7 2026-09-22 +C20369 InChI InChI=1S/C55H89O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-53,55-57H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,55+/m1/s1 C55H88O8P -1 Marvin 26.1 7 2026-09-22 +C20369 InChIKey UXICLCQXEMXOGQ-JOAXIEPRSA-M Marvin 26.1 7 2026-09-22 +C20370 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O C55H90O8P -1 Marvin 26.1 7 2026-09-22 +C20370 InChI InChI=1S/C55H91O8P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-61-64(59,60)63-55-54(58)53(57)52(41-56)62-55/h21,23,25,27,29,31,33,35,37,39,52-58H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,59,60)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+/m1/s1 C55H90O8P -1 Marvin 26.1 7 2026-09-22 +C20370 InChIKey YRIPSPRNAZBQAG-VFEJOPGXSA-M Marvin 26.1 7 2026-09-22 +C20371 SMILE COC(=O)[C@@H]1C2CCC(CC1=O)[NH+]2C C10H16NO3 1 Marvin 26.1 7 2026-09-22 +C20371 InChI InChI=1S/C10H15NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-7,9H,3-5H2,1-2H3/p+1/t6?,7?,9-/m1/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-22 +C20371 InChIKey WXEMSGQRTGSYOG-QXUHLLMWSA-O Marvin 26.1 7 2026-09-22 +C20372 SMILE COC(=O)CC(=O)CC(=O)S[*] C6H7O4RS 0 Marvin 26.1 7 2026-09-22 +C20373 SMILE COC(=O)CC(O)CC(=O)S[*] C6H9O4RS 0 Marvin 26.1 7 2026-09-22 +C20374 SMILE COC(=O)C\C=C\C(=O)S[*] C6H7O3RS 0 Marvin 26.1 7 2026-09-22 +C20375 SMILE COC(=O)CCCC(=O)S[*] C6H9O3RS 0 Marvin 26.1 7 2026-09-22 +C20376 SMILE COC(=O)CCCC(=O)CC(=O)S[*] C8H11O4RS 0 Marvin 26.1 7 2026-09-22 +C20377 SMILE COC(=O)CCCC(O)CC(=O)S[*] C8H13O4RS 0 Marvin 26.1 7 2026-09-22 +C20378 SMILE COC(=O)CCC\C=C\C(=O)S[*] C8H11O3RS 0 Marvin 26.1 7 2026-09-22 +C20379 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +C20379 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +C20379 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-22 +C20380 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC([O-])=O C17H19O6 -1 Marvin 26.1 7 2026-09-22 +C20380 InChI InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/p-1/b9-4+ C17H19O6 -1 Marvin 26.1 7 2026-09-22 +C20380 InChIKey HPNSFSBZBAHARI-RUDMXATFSA-M Marvin 26.1 7 2026-09-22 +C20381 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +C20381 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +C20381 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20382 SMILE [O-]c1[nH]cc[nH+]1 C3H4N2O 0 Marvin 26.1 7 2026-09-22 +C20382 InChI InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-22 +C20382 InChIKey AICIYIDUYNFPRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20383 SMILE COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C23H27O12 -1 Marvin 26.1 7 2026-09-22 +C20383 InChI InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/p-1/b9-4+/t16-,17-,18+,20-,23+/m0/s1 C23H27O12 -1 Marvin 26.1 7 2026-09-22 +C20383 InChIKey QBMSTEZXAMABFF-UEARNRKISA-M Marvin 26.1 7 2026-09-22 +C20384 SMILE [O-]C(=O)CC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C20384 InChI InChI=1S/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/p-1/t4-,5-,7-/m0/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +C20384 InChIKey QDFGCLSCEPNVQP-VPLCAKHXSA-M Marvin 26.1 7 2026-09-22 +C20385 SMILE [O-]C(=O)[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C6H7N2O3S -1 Marvin 26.1 7 2026-09-22 +C20385 InChI InChI=1S/C6H8N2O3S/c9-5(10)4-3-2(1-12-4)7-6(11)8-3/h2-4H,1H2,(H,9,10)(H2,7,8,11)/p-1/t2-,3-,4+/m0/s1 C6H7N2O3S -1 Marvin 26.1 7 2026-09-22 +C20385 InChIKey ZYTPHRLFUPVWJX-YVZJFKFKSA-M Marvin 26.1 7 2026-09-22 +C20386 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1=O C10H15N2O4S -1 Marvin 26.1 7 2026-09-22 +C20386 InChI InChI=1S/C10H16N2O4S/c13-8(14)4-2-1-3-7-9-6(5-17(7)16)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-,17?/m0/s1 C10H15N2O4S -1 Marvin 26.1 7 2026-09-22 +C20386 InChIKey KCSKCIQYNAOBNQ-YBSFLMRUSA-M Marvin 26.1 7 2026-09-22 +C20387 SMILE [O-]C(=O)CCCC[C@H]1[C@H]2NC([O-])=[NH+][C@H]2CS1(=O)=O C10H15N2O5S -1 Marvin 26.1 7 2026-09-22 +C20387 InChI InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O5S -1 Marvin 26.1 7 2026-09-22 +C20387 InChIKey QPFQYMONYBAUCY-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-22 +C20388 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-22 +C20388 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-22 +C20388 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-22 +C20389 SMILE [Br-].CCCCCCCCCCCC[N+](C)(C)C C15H34BrN 0 Marvin 26.1 7 2026-09-22 +C20389 InChI InChI=1S/C15H34N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1 C15H34BrN 0 Marvin 26.1 7 2026-09-22 +C20389 InChIKey XJWSAJYUBXQQDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20390 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +C20390 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +C20390 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-22 +C20394 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C20394 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +C20394 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +C20395 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)C1=O)C([O-])=O C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C20395 InChI InChI=1S/C17H23N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-9,11-14,16,23,25-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,11+,12-,13+,14-,16-/m1/s1 C17H18N3O18P2 -5 Marvin 26.1 7 2026-09-22 +C20395 InChIKey FQYJGWJSECSVLP-AZKAKUJRSA-I Marvin 26.1 7 2026-09-22 +C20396 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-22 +C20396 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-22 +C20396 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20397 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-22 +C20397 InChI InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1 C15H17O5 -1 Marvin 26.1 7 2026-09-22 +C20397 InChIKey UUDKOVSZNMZKND-BDAURDKOSA-M Marvin 26.1 7 2026-09-22 +C20398 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)C(=C)[C@]23C1)C([O-])=O C15H17O4 -1 Marvin 26.1 7 2026-09-22 +C20398 InChI InChI=1S/C15H18O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,9,11H,1,5-7H2,2-3H3,(H,16,17)/p-1/t9-,11+,15-/m1/s1 C15H17O4 -1 Marvin 26.1 7 2026-09-22 +C20398 InChIKey VDWJABPVVAYLBS-BPYAMOTFSA-M Marvin 26.1 7 2026-09-22 +C20399 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C20399 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C20399 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-22 +C20400 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-22 +C20400 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15?/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-22 +C20400 InChIKey QNHNMKVZFMGGJB-OXJFZGGMSA-M Marvin 26.1 7 2026-09-22 +C20402 SMILE C[C@@H]1OC(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C20402 InChI InChI=1S/C15H20O4/c1-8-15-7-14(2,3)6-9(15)4-10(13(17)18)11(15)5-12(16)19-8/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9+,11-,15+/m0/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +C20402 InChIKey ZMLAXRVFMBEJIF-GCTGHDABSA-M Marvin 26.1 7 2026-09-22 +C20403 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C20403 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C20403 InChIKey IZHNAGBQRXWHMT-DEWKPKHESA-M Marvin 26.1 7 2026-09-22 +C20404 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)CC123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +C20404 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15?/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +C20404 InChIKey DCFDRCCHOOORSB-QCMHXBKZSA-M Marvin 26.1 7 2026-09-22 +C20405 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3[C@@H](O)C(C)(C)CC123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C20405 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15?/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +C20405 InChIKey WBLTVUMJMJIOGQ-WPGHWDGSSA-M Marvin 26.1 7 2026-09-22 +C20406 SMILE CCCCCc1cc(O)c(C\C=C(/C)CCC=C(C)C)c(O)c1C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +C20406 InChI InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/p-1/b16-12+ C22H31O4 -1 Marvin 26.1 7 2026-09-22 +C20406 InChIKey SEEZIOZEUUMJME-FOWTUZBSSA-M Marvin 26.1 7 2026-09-22 +C20407 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-22 +C20407 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-22 +C20407 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-22 +C20408 SMILE C[C@@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +C20408 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +C20408 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-22 +C20409 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +C20409 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +C20409 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-22 +C20410 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-22 +C20410 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-22 +C20410 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +C20411 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-22 +C20411 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16+,28-17+,29-21+,30-22+ C31H52 0 Marvin 26.1 7 2026-09-22 +C20411 InChIKey ANCCRFGXJYBRIW-SKQHXPRYSA-N Marvin 26.1 7 2026-09-22 +C20412 SMILE CC(CC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-22 +C20412 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15+,28-16+,29-19+,30-20+ C32H54 0 Marvin 26.1 7 2026-09-22 +C20412 InChIKey LYHFPFHWBXEUPX-AHFVBISTSA-N Marvin 26.1 7 2026-09-22 +C20413 SMILE CCCCCC(=O)CC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C20413 InChI InChI=1S/C33H52N7O20P3S/c1-4-5-6-7-19(41)12-20(42)13-21(43)14-24(45)64-11-10-35-23(44)8-9-36-31(48)28(47)33(2,3)16-57-63(54,55)60-62(52,53)56-15-22-27(59-61(49,50)51)26(46)32(58-22)40-18-39-25-29(34)37-17-38-30(25)40/h17-18,22,26-28,32,46-47H,4-16H2,1-3H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H47N7O20P3S -5 Marvin 26.1 7 2026-09-22 +C20413 InChIKey VHFNTMSJVWRHBO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +C20414 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +C20414 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +C20414 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20415 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C20415 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +C20415 InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +C20416 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +C20416 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +C20416 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-22 +C20417 SMILE CCCCCc1cc(O)cc(O)c1C([O-])=O C12H15O4 -1 Marvin 26.1 7 2026-09-22 +C20417 InChI InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)/p-1 C12H15O4 -1 Marvin 26.1 7 2026-09-22 +C20417 InChIKey SXFKFRRXJUJGSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20418 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +C20418 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +C20418 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-22 +C20419 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +C20419 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +C20419 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-22 +C20420 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +C20420 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-22 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CP([O-])(=O)O[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O16P4 -5 Marvin 26.1 7 2026-09-22 +C20422 InChI InChI=1S/C6H16O16P4/c1-23(9,10)20-6-5(8)4(7)3(19-6)2-18-25(14,15)22-26(16,17)21-24(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H,14,15)(H,16,17)(H2,11,12,13)/p-5/t3-,4-,5-,6-/m1/s1 C6H11O16P4 -5 Marvin 26.1 7 2026-09-22 +C20422 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-22 +C20423 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +C20423 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +C20423 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-22 +C20424 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C20424 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +C20424 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-22 +C20425 SMILE CC1=C(C=O)C(C)(C)CCC1 C10H16O 0 Marvin 26.1 7 2026-09-22 +C20425 InChI InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +C20425 InChIKey MOQGCGNUWBPGTQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20426 SMILE C\C(\C=C\C([O-])=O)=C/C=C/C=C(\C)/C=C/C([O-])=O C14H14O4 -2 Marvin 26.1 7 2026-09-22 +C20426 InChI InChI=1S/C14H16O4/c1-11(7-9-13(15)16)5-3-4-6-12(2)8-10-14(17)18/h3-10H,1-2H3,(H,15,16)(H,17,18)/p-2/b4-3+,9-7+,10-8+,11-5+,12-6+ C14H14O4 -2 Marvin 26.1 7 2026-09-22 +C20426 InChIKey UXBCAWHJMZPSBQ-HBPHNZTASA-L Marvin 26.1 7 2026-09-22 +C20427 SMILE 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C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +C20428 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +C20428 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-22 +C20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +C20429 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +C20429 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-22 +C20430 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)cc1 C18H20O3 0 Marvin 26.1 7 2026-09-22 +C20430 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-22 +C20430 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-22 +C20431 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +C20431 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +C20431 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-22 +C20432 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C30H50 0 Marvin 26.1 7 2026-09-22 +C20432 InChI InChI=1S/C30H50/c1-10-30(9,23-14-21-28(7)18-12-16-26(4)5)24-22-29(8)20-13-19-27(6)17-11-15-25(2)3/h10,15-16,19,21-22,24,29H,1,11-14,17-18,20,23H2,2-9H3/b24-22+,27-19+,28-21+/t29-,30?/m1/s1 C30H50 0 Marvin 26.1 7 2026-09-22 +C20432 InChIKey LRCNPQXZCZKGDI-BWVPLTABSA-N Marvin 26.1 7 2026-09-22 +C20433 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +C20433 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-22 +C20433 InChIKey FJYZTSTYDFHWJY-XTXCCEEPSA-N Marvin 26.1 7 2026-09-22 +C20434 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +C20434 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+/t29-,30?,31?/m1/s1 C31H52 0 Marvin 26.1 7 2026-09-22 +C20434 InChIKey UJRFKENHJISTAF-HZJHGMKZSA-N Marvin 26.1 7 2026-09-22 +C20435 SMILE C[C@H](CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-22 +C20435 InChI 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InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)40-9-3-11(30)10-5-15(42-27-24(39)22(37)20(35)17(7-29)44-27)25(41-14(10)4-9)8-1-12(31)18(33)13(32)2-8/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O17 0 Marvin 26.1 7 2026-09-22 +C20496 InChIKey JVROXMCODLRLLV-LCENJUANSA-N Marvin 26.1 7 2026-09-22 +C20497 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-22 +C20497 InChI 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C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +C20498 InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +C20498 InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-22 +C20499 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-22 +C20499 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-22 +C20499 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +C20500 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-22 +C20500 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-22 +C20500 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-22 +C20501 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-22 +C20501 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-22 +C20501 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O8 -1 Marvin 26.1 7 2026-09-22 +C20504 InChIKey HORUZDQRRJSTED-SECBINFHSA-M Marvin 26.1 7 2026-09-22 +C20505 SMILE CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O9 0 Marvin 26.1 7 2026-09-22 +C20505 InChI InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1 C20H16O9 0 Marvin 26.1 7 2026-09-22 +C20505 InChIKey DYJNRRXQVSJBAA-LXGOIASLSA-N Marvin 26.1 7 2026-09-22 +C20506 SMILE CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-22 +C20506 InChI InChI=1S/C20H18O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-1/t9-/m1/s1 C20H17O9 -1 Marvin 26.1 7 2026-09-22 +C20506 InChIKey BWYUKBCRHDFWFF-SECBINFHSA-M Marvin 26.1 7 2026-09-22 +C20507 SMILE OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C18H14O8 0 Marvin 26.1 7 2026-09-22 +C20507 InChI InChI=1S/C18H14O8/c19-2-1-7-13-11(26-18(7)25)5-9-14(17(13)24)16(23)12-8(15(9)22)3-6(20)4-10(12)21/h3-5,7,18-21,24-25H,1-2H2/t7-,18-/m0/s1 C18H14O8 0 Marvin 26.1 7 2026-09-22 +C20507 InChIKey CMMJVRKBQZHKPV-VIIUKITBSA-N Marvin 26.1 7 2026-09-22 +C20508 SMILE OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C18H16O8 0 Marvin 26.1 7 2026-09-22 +C20508 InChI InChI=1S/C18H16O8/c19-2-1-7(6-20)13-12(23)5-10-15(17(13)25)18(26)14-9(16(10)24)3-8(21)4-11(14)22/h3-5,7,19-23,25H,1-2,6H2/t7-/m1/s1 C18H16O8 0 Marvin 26.1 7 2026-09-22 +C20508 InChIKey ZLIRCPWCWHTYNP-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +C20509 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-22 +C20509 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-22 +C20509 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-22 +C20510 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(CO)CC[C@]3(C)CC[C@@]12C C30H48O3 0 Marvin 26.1 7 2026-09-22 +C20510 InChI InChI=1S/C30H48O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H48O3 0 Marvin 26.1 7 2026-09-22 +C20510 InChIKey JCGXIYQLRYPHDG-DQOTWGJISA-N Marvin 26.1 7 2026-09-22 +C20511 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-22 +C20511 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-22 +C20511 InChIKey OTKNPGBTQXVJNH-DQOTWGJISA-N Marvin 26.1 7 2026-09-22 +C20512 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +C20512 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +C20512 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +C20513 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +C20513 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +C20513 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +C20514 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-22 +C20514 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-22 +C20514 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +C20515 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C20515 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 +C20515 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20516 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +C20516 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +C20516 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-22 +C20517 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C20517 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +C20517 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +C20518 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-22 +C20518 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-22 +C20518 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-22 +C20519 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C20519 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +C20519 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +C20520 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C20520 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +C20520 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-22 +C20521 SMILE CC(C)C[C@@H]1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +C20521 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9-/t12-/m0/s1 C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +C20521 InChIKey JYJCBJDZVMKEFV-VWLVURMCSA-N Marvin 26.1 7 2026-09-22 +C20522 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C20522 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +C20522 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39N 0 Marvin 26.1 7 2026-09-22 +C20525 InChI InChI=1S/C28H39N/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29-28-18-7-6-17-27(26)28/h6-7,11,13,15,17-19,21,29H,8-10,12,14,16,20H2,1-5H3/b23-13+,24-15+,25-19+ C28H39N 0 Marvin 26.1 7 2026-09-22 +C20525 InChIKey NABXYEMKOPGTET-XKFYHEJLSA-N Marvin 26.1 7 2026-09-22 +C20526 SMILE CC(C)=CCC[C@]1(C)O[C@H]1CC\C(C)=C\CC\C(C)=C\Cc1c[nH]c2ccccc12 C28H39NO 0 Marvin 26.1 7 2026-09-22 +C20526 InChI InChI=1S/C28H39NO/c1-21(2)10-9-19-28(5)27(30-28)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28-/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-22 +C20526 InChIKey QYURLADRFYOWFT-FAHBDJPOSA-N Marvin 26.1 7 2026-09-22 +C20527 SMILE CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO 0 Marvin 26.1 7 2026-09-22 +C20527 InChI InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1 C28H39NO 0 Marvin 26.1 7 2026-09-22 +C20527 InChIKey XOLHQUYGSUGTQA-DFGZTGKASA-N Marvin 26.1 7 2026-09-22 +C20528 SMILE CC(C)(O)[C@@H]1C[C@H]2O[C@@]22[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20528 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19+,20-,21-,22+,25-,26+,27-/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20528 InChIKey ZUYOYPXENZYYBN-SDVLGWPOSA-N Marvin 26.1 7 2026-09-22 +C20529 SMILE CC1(C)O[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1Cc3c([nH]c4ccccc34)[C@]21C C28H39NO2 0 Marvin 26.1 7 2026-09-22 +C20529 InChI InChI=1S/C28H39NO2/c1-25(2)23(31-25)13-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-12-22(26)30/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23+,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-22 +C20529 InChIKey MGMVWCQTEHKAMT-LGMOUBFGSA-N Marvin 26.1 7 2026-09-22 +C20530 SMILE CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO2 0 Marvin 26.1 7 2026-09-22 +C20530 InChI InChI=1S/C28H39NO2/c1-25(2,30)22-12-14-26(3)21-11-10-17-16-19-18-8-6-7-9-20(18)29-24(19)28(17,5)27(21,4)15-13-23(26)31-22/h6-9,17,21-23,29-30H,10-16H2,1-5H3/t17-,21-,22-,23-,26-,27-,28+/m0/s1 C28H39NO2 0 Marvin 26.1 7 2026-09-22 +C20530 InChIKey WLAIEIMDXUAGPY-HSECPPETSA-N Marvin 26.1 7 2026-09-22 +C20531 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=CC1=O C27H33NO3 0 Marvin 26.1 7 2026-09-22 +C20531 InChI InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1 C27H33NO3 0 Marvin 26.1 7 2026-09-22 +C20531 InChIKey GYSZYWSJZCKCBD-LXGUAGHKSA-N Marvin 26.1 7 2026-09-22 +C20532 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@H](O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-22 +C20532 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29+,31-,32+,34+,35+,36-,37-/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-22 +C20532 InChIKey HLCKUKPXCBHDAV-HNOCWHLJSA-N Marvin 26.1 7 2026-09-22 +C20533 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H47NO6 0 Marvin 26.1 7 2026-09-22 +C20533 InChI InChI=1S/C37H47NO6/c1-17(2)29-28(40)31-37(43-31)24(42-29)12-13-34(7)35(8)18(11-14-36(34,37)41)15-21-25-20-16-22-26(33(5,6)44-32(22,3)4)27(39)19(20)9-10-23(25)38-30(21)35/h9-10,18,22,24,26,28-29,31,38,40-41H,1,11-16H2,2-8H3/t18-,22+,24-,26-,28+,29+,31+,34+,35+,36-,37-/m0/s1 C37H47NO6 0 Marvin 26.1 7 2026-09-22 +C20533 InChIKey WKUCFTWHKWDORS-UQJAYCGQSA-N Marvin 26.1 7 2026-09-22 +C20534 SMILE CC(C)(O)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO2 0 Marvin 26.1 7 2026-09-22 +C20534 InChI InChI=1S/C27H35NO2/c1-25(2,29)23-12-10-18-20-11-9-16-15-19-17-7-5-6-8-21(17)28-24(19)27(16,4)26(20,3)14-13-22(18)30-23/h5-8,10,16,20,22-23,28-29H,9,11-15H2,1-4H3/t16-,20-,22-,23-,26-,27+/m0/s1 C27H35NO2 0 Marvin 26.1 7 2026-09-22 +C20534 InChIKey FDYCJJJTQUSEOV-HEPDKZGESA-N Marvin 26.1 7 2026-09-22 +C20535 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20535 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21+,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20535 InChIKey FROHWGGMFSFTTA-PEYQONPESA-N Marvin 26.1 7 2026-09-22 +C20536 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-22 +C20536 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-22 +C20536 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-22 +C20542 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)[C@]22O[C@@H]2[C@@H]1O C27H35NO4 0 Marvin 26.1 7 2026-09-22 +C20542 InChI InChI=1S/C27H35NO4/c1-24(2,30)22-20(29)23-27(32-23)18-10-9-14-13-16-15-7-5-6-8-17(15)28-21(16)26(14,4)25(18,3)12-11-19(27)31-22/h5-8,14,18-20,22-23,28-30H,9-13H2,1-4H3/t14-,18+,19-,20+,22-,23+,25-,26+,27-/m0/s1 C27H35NO4 0 Marvin 26.1 7 2026-09-22 +C20542 InChIKey HQCFFTUWLGPTOV-AUKBYRCRSA-N Marvin 26.1 7 2026-09-22 +C20543 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C27H35NO5 0 Marvin 26.1 7 2026-09-22 +C20543 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-22 +C20543 InChIKey AKOANWZRKXOJTC-ZWNZASDISA-N Marvin 26.1 7 2026-09-22 +C20545 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C32H43NO5 0 Marvin 26.1 7 2026-09-22 +C20545 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-22 +C20545 InChIKey GLVMTITYOKYZRQ-JSVBYLJXSA-N Marvin 26.1 7 2026-09-22 +C20546 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-22 +C20546 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-22 +C20546 InChIKey WUOATFFODCBZBE-SCGIUCFSSA-N Marvin 26.1 7 2026-09-22 +C20548 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C37H49NO7 0 Marvin 26.1 7 2026-09-22 +C20548 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21+,23-,25-,27+,29-,30+,34+,35+,36-,37-/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-22 +C20548 InChIKey GIHSQRKLXKCZNX-FHDNRYQMSA-N Marvin 26.1 7 2026-09-22 +C20549 SMILE CC(=O)OC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C39H51NO8 0 Marvin 26.1 7 2026-09-22 +C20549 InChI InChI=1S/C39H51NO8/c1-18(41)46-35(6,7)31-29(43)32-39(47-32)25(45-31)13-14-36(8)37(9)19(12-15-38(36,39)44)16-22-26-21-17-23-27(34(4,5)48-33(23,2)3)28(42)20(21)10-11-24(26)40-30(22)37/h10-11,19,23,25,27,29,31-32,40,43-44H,12-17H2,1-9H3/t19-,23+,25-,27-,29+,31-,32+,36+,37+,38-,39-/m0/s1 C39H51NO8 0 Marvin 26.1 7 2026-09-22 +C20549 InChIKey VNMQQZRCEWTMBA-RBWQMGEFSA-N Marvin 26.1 7 2026-09-22 +C20550 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)[C@@H]7[C@@H](Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)[C@]22O[C@@H]2[C@@H]1O C42H57NO7 0 Marvin 26.1 7 2026-09-22 +C20550 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-22 +C20550 InChIKey XERCMAQJPCQQAO-OKQVYEMSSA-N Marvin 26.1 7 2026-09-22 +C20551 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)[C@@H]8[C@@H](Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-22 +C20551 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-22 +C20551 InChIKey HGBZMCXKHKZYBF-WZGHVFPCSA-N Marvin 26.1 7 2026-09-22 +C20552 SMILE CC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]33C(O[C@@H]2C(C)(C)O1)=CC[C@]1(C)[C@]2(C)[C@H](Cc4c2[nH]c2ccccc42)CC[C@@]31O C32H39NO5 0 Marvin 26.1 7 2026-09-22 +C20552 InChI InChI=1S/C32H39NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,12,15,18,23-24,26-27,33-34H,11,13-14,16H2,1-6H3/t18-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1 C32H39NO5 0 Marvin 26.1 7 2026-09-22 +C20552 InChIKey LUGOSEHTWGECJM-KYKWBTGESA-N Marvin 26.1 7 2026-09-22 +C20553 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-22 +C20553 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-22 +C20553 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-22 +C20554 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +C20554 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +C20554 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-22 +C20555 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +C20555 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +C20555 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-22 +C20558 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20558 InChI InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19-,21-,22-,24-,26-,27+/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +C20558 InChIKey FROHWGGMFSFTTA-JJDIRLSQSA-N Marvin 26.1 7 2026-09-22 +C20559 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-22 +C20559 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-22 +C20559 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +C20560 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-22 +C20560 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-22 +C20560 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +C20561 SMILE CC(C)=CCc1cc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@H](O[C@H]6CC[C@]5(C)[C@@]34C)C(C)(C)O)c2cc1CC=C(C)C C37H49NO4 0 Marvin 26.1 7 2026-09-22 +C20561 InChI InChI=1S/C37H49NO4/c1-21(2)9-11-23-17-26-27-19-25-13-16-37(41)28-20-30(39)33(34(5,6)40)42-31(28)14-15-35(37,7)36(25,8)32(27)38-29(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,31,33,38,40-41H,11-16,19H2,1-8H3/t25-,31-,33-,35+,36+,37+/m0/s1 C37H49NO4 0 Marvin 26.1 7 2026-09-22 +C20561 InChIKey YMPSZJNRZBHLRI-OGYDQXLWSA-N Marvin 26.1 7 2026-09-22 +C20562 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +C20562 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +C20562 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-22 +C20563 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +C20563 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +C20563 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +C20564 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-22 +C20564 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-22 +C20564 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-22 +C20565 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +C20565 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +C20565 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-22 +C20566 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C20566 InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(2-15)21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +C20566 InChIKey FBQANDYMCCZFCT-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +C20567 SMILE O[C@H]([C@H]1COP([O-])(=O)O1)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H11N5O6P -1 Marvin 26.1 7 2026-09-22 +C20567 InChI InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/p-1/t4-,6+/m1/s1 C9H11N5O6P -1 Marvin 26.1 7 2026-09-22 +C20567 InChIKey QXDMVWOCXHMTPE-XINAWCOVSA-M Marvin 26.1 7 2026-09-22 +C20568 SMILE OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-22 +C20568 InChI InChI=1S/C10H18O9/c11-1-3-5(13)7(15)10(18-3)19-8-6(14)4(2-12)17-9(8)16/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-22 +C20568 InChIKey YKHKYDDELRYDNQ-WGLSOIFHSA-N Marvin 26.1 7 2026-09-22 +C20569 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +C20569 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +C20569 InChIKey HMFHBZSHGGEWLO-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +C20570 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C10H18O9 0 Marvin 26.1 7 2026-09-22 +C20570 InChI InChI=1S/C10H18O9/c11-1-3-5(12)8(15)10(19-3)17-2-4-6(13)7(14)9(16)18-4/h3-16H,1-2H2/t3-,4-,5-,6-,7+,8+,9?,10+/m0/s1 C10H18O9 0 Marvin 26.1 7 2026-09-22 +C20570 InChIKey HANDMAIZTZRPTQ-PMOQGPMASA-N Marvin 26.1 7 2026-09-22 +C20571 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-22 +C20571 InChI InChI=1S/C15H26O13/c16-1-4-7(17)11(21)14(27-4)25-3-6-9(19)12(22)15(28-6)24-2-5-8(18)10(20)13(23)26-5/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13?,14+,15+/m0/s1 C15H26O13 0 Marvin 26.1 7 2026-09-22 +C20571 InChIKey OUGBMVAQMSBUQH-AVVLTFFASA-N Marvin 26.1 7 2026-09-22 +C20572 SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4OC(O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H34O17 0 Marvin 26.1 7 2026-09-22 +C20572 InChI 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InChI InChI=1S/C28H37NO3/c1-25(2,31)22-12-14-28(16-30)21-10-9-17-15-19-18-7-5-6-8-20(18)29-24(19)27(17,4)26(21,3)13-11-23(28)32-22/h5-8,16-17,21-23,29,31H,9-15H2,1-4H3/t17-,21+,22-,23-,26-,27+,28+/m0/s1 C28H37NO3 0 Marvin 26.1 7 2026-09-22 +C20587 InChIKey AYNSNFZADBZRGD-QEXKWOBCSA-N Marvin 26.1 7 2026-09-22 +C20588 SMILE Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(Br)c([O-])c(Br)c1 C19H5Br8O5S -1 Marvin 26.1 7 2026-09-22 +C20588 InChI InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H/p-1 C19H5Br8O5S -1 Marvin 26.1 7 2026-09-22 +C20588 InChIKey QPMIVFWZGPTDPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20589 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C6H12NO9P -2 Marvin 26.1 7 2026-09-22 +C20589 InChI InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1 C6H12NO9P -2 Marvin 26.1 7 2026-09-22 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InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-22 +C20594 InChIKey UGMIZDAXWBVEKZ-VBESAKQLSA-N Marvin 26.1 7 2026-09-22 +C20595 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)[C@@]67O[C@@H]6[C@@H]6O[C@@H](OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-22 +C20595 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32-,34+,36-,37+,39+,40+,41-,42-/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-22 +C20595 InChIKey HXQRMKPANJZAHF-GYGPEUFLSA-N Marvin 26.1 7 2026-09-22 +C20596 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)C2=C[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO4 0 Marvin 26.1 7 2026-09-22 +C20596 InChI InChI=1S/C37H45NO4/c1-17(2)31-25(39)16-22-26(41-31)11-12-35(6)36(7)21(10-13-37(22,35)40)32-30-29-24(38-33(30)36)9-8-19-14-18(3)20-15-23(28(20)27(19)29)34(4,5)42-32/h8-9,16,20-21,23,25-26,28,31-32,38-40H,1,3,10-15H2,2,4-7H3/t20-,21+,23+,25-,26+,28+,31-,32+,35-,36-,37-/m1/s1 C37H45NO4 0 Marvin 26.1 7 2026-09-22 +C20596 InChIKey XOASTWITKYDKAJ-PPQPEBMASA-N Marvin 26.1 7 2026-09-22 +C20597 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@@H]3C(=C)Cc5ccc6[nH]c4c1c6c5[C@]23O C37H45NO6 0 Marvin 26.1 7 2026-09-22 +C20597 InChI InChI=1S/C37H45NO6/c1-16(2)28-27(39)31-37(44-31)23(42-28)11-12-33(6)34(7)19(10-13-35(33,37)40)29-25-24-21(38-30(25)34)9-8-18-14-17(3)20-15-22(32(4,5)43-29)36(20,41)26(18)24/h8-9,19-20,22-23,27-29,31,38-41H,1,3,10-15H2,2,4-7H3/t19-,20+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1 C37H45NO6 0 Marvin 26.1 7 2026-09-22 +C20597 InChIKey LTCFBVUSILPMGG-BRSLXYMHSA-N Marvin 26.1 7 2026-09-22 +C20598 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)c(Cl)cc3[nH]c4c1c23 C37H44ClNO5 0 Marvin 26.1 7 2026-09-22 +C20598 InChI InChI=1S/C37H44ClNO5/c1-15(2)29-28(40)32-37(44-32)23(42-29)9-10-34(6)35(7)19(8-11-36(34,37)41)30-27-26-22(39-31(27)35)14-21(38)18-12-16(3)17-13-20(24(17)25(18)26)33(4,5)43-30/h14,17,19-20,23-24,28-30,32,39-41H,1,3,8-13H2,2,4-7H3/t17-,19+,20+,23+,24+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H44ClNO5 0 Marvin 26.1 7 2026-09-22 +C20598 InChIKey YWORPEZTBDVGCS-JCMMWUKFSA-N Marvin 26.1 7 2026-09-22 +C20599 SMILE CC1(C)O[C@@H]2[C@H]3O[C@@]33[C@H](CC[C@]4(C)[C@]5(C)[C@@H](CC[C@@]34O)[C@@H]3OC(C)(C)[C@H]4C[C@@H]6C(=C)Cc7c(Cl)cc8[nH]c5c3c8c7[C@]46O)O[C@H]12 C37H44ClNO6 0 Marvin 26.1 7 2026-09-22 +C20599 InChI InChI=1S/C37H44ClNO6/c1-15-12-16-19(38)14-20-23-24-26(43-31(2,3)21-13-18(15)36(21,41)25(16)23)17-8-11-35(40)33(6,34(17,7)28(24)39-20)10-9-22-37(35)30(45-37)27-29(42-22)32(4,5)44-27/h14,17-18,21-22,26-27,29-30,39-41H,1,8-13H2,2-7H3/t17-,18+,21+,22-,26-,27-,29-,30+,33+,34+,35-,36+,37-/m0/s1 C37H44ClNO6 0 Marvin 26.1 7 2026-09-22 +C20599 InChIKey HYLKKEXCEIKCIN-XKRGAXACSA-N Marvin 26.1 7 2026-09-22 +C20600 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7[C@H](O)c6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO5 0 Marvin 26.1 7 2026-09-22 +C20600 InChI InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1 C37H47NO5 0 Marvin 26.1 7 2026-09-22 +C20600 InChIKey FYYNBFCZCKFSKS-QSDHUPEDSA-N Marvin 26.1 7 2026-09-22 +C20601 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4cc6C7=CC(C)(C)OC(C)(C)[C@H]7Cc6cc54)CC[C@@]3(O)C2=C[C@H]1O C37H47NO4 0 Marvin 26.1 7 2026-09-22 +C20601 InChI InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1 C37H47NO4 0 Marvin 26.1 7 2026-09-22 +C20601 InChIKey HVLXXQDJGPKVMK-NCVKUBNTSA-N Marvin 26.1 7 2026-09-22 +C20602 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +C20602 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +C20602 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-22 +C20603 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +C20603 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +C20603 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-22 +C20604 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-22 +C20604 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-22 +C20604 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-22 +C20605 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-22 +C20605 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-22 +C20605 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-22 +C20607 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-22 +C20607 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-22 +C20607 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +C20608 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C20608 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +C20608 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +C20609 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +C20609 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +C20609 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20612 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C20612 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C20612 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-22 +C20613 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C20613 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +C20613 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-22 +C20614 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +C20614 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +C20614 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-22 +C20617 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20617 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20617 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-22 +C20618 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20618 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20618 InChIKey UUCCUHBMBRNBLG-SHJFEDHZSA-K Marvin 26.1 7 2026-09-22 +C20619 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20619 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +C20619 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +C20620 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +C20620 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +C20620 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-22 +C20621 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +C20621 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +C20621 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-22 +C20622 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +C20622 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +C20622 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-22 +C20623 SMILE CSc1c(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)c(O)c2sccc2c1O C39H68O2S2 0 Marvin 26.1 7 2026-09-22 +C20623 InChI InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-22 +C20623 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20624 SMILE CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O C39H66O2S2 0 Marvin 26.1 7 2026-09-22 +C20624 InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C39H66O2S2 0 Marvin 26.1 7 2026-09-22 +C20624 InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20625 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +C20625 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +C20625 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-22 +C20626 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +C20626 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88?,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +C20626 InChIKey UQYSJTDLRLYPNU-ABPCESQWSA-J Marvin 26.1 7 2026-09-22 +C20627 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C20627 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40?,41?,42?,43?,44?,45?,46-,47+,49+,50+,51+/m0/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +C20627 InChIKey JXITWCJAPKTFER-DNLMLEHESA-K Marvin 26.1 7 2026-09-22 +C20628 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +C20628 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38?,39?,40?,41?,42?,43?,44-,45-/m0/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +C20628 InChIKey REWAKYJADCBFMU-CIFIPRASSA-M Marvin 26.1 7 2026-09-22 +C20629 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +C20629 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +C20629 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20630 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +C20630 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +C20630 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-22 +C20631 SMILE [NH3+][C@@H]([C@H](O)C([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C20631 InChI InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +C20631 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-22 +C20632 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-22 +C20632 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18+,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-22 +C20632 InChIKey GKRMJALKMNRHGF-OKBBACTKSA-N Marvin 26.1 7 2026-09-22 +C20633 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-22 +C20633 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-22 +C20633 InChIKey XBDTWBSMNXMGIJ-CPSMVOCUSA-N Marvin 26.1 7 2026-09-22 +C20634 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C20634 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +C20634 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20635 SMILE COC(=O)Cc1c[nH]c2ccccc12 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C20635 InChI InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +C20635 InChIKey KTHADMDGDNYQRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20636 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +C20636 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +C20636 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +C20637 SMILE Cc1c(c[nH]c1C(O)=NC1=C([O-])c2ccc(O)cc2OC1=O)C([O-])=O C16H10N2O7 -2 Marvin 26.1 7 2026-09-22 +C20637 InChI InChI=1S/C16H12N2O7/c1-6-9(15(22)23)5-17-11(6)14(21)18-12-13(20)8-3-2-7(19)4-10(8)25-16(12)24/h2-5,17,19-20H,1H3,(H,18,21)(H,22,23)/p-2 C16H10N2O7 -2 Marvin 26.1 7 2026-09-22 +C20637 InChIKey APLLJBJPUGBNAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20638 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +C20638 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +C20638 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-22 +C20639 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +C20639 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +C20639 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +C20640 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +C20640 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +C20640 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-22 +C20641 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +C20641 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +C20641 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-22 +C20642 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCCC(C)CCCC(C)CCCC(C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +C20642 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37?,38?,39?,40?,41?,42?,43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +C20642 InChIKey ZEUIOZPPYUDCRR-RSLURMCMSA-K Marvin 26.1 7 2026-09-22 +C20643 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-22 +C20643 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-22 +C20643 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20644 SMILE [NH3+][C@@H](CC(O)C(O)C(=O)COP([O-])([O-])=O)C([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +C20644 InChI InChI=1S/C7H14NO9P/c8-3(7(12)13)1-4(9)6(11)5(10)2-17-18(14,15)16/h3-4,6,9,11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,4?,6?/m0/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +C20644 InChIKey OABFYXXSGQYCAM-ZNRXLLLOSA-L Marvin 26.1 7 2026-09-22 +C20645 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C20645 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +C20645 InChIKey QPJVMBTYPHYUOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20646 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +C20646 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +C20646 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C20651 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +C20651 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +C20651 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +C20653 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-22 +C20653 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2/t11-/m1/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-22 +C20653 InChIKey ZNAJIKYTBCGAQQ-LLVKDONJSA-L Marvin 26.1 7 2026-09-22 +C20654 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-22 +C20654 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-22 +C20654 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20657 SMILE C[C@@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-22 +C20657 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C4H10O2 0 Marvin 26.1 7 2026-09-22 +C20657 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +C20658 SMILE CC(=O)O[C@H]1C(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +C20658 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +C20658 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +C20663 SMILE [*]NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC([*])=O C7H9N4O2R2 1 Marvin 26.1 7 2026-09-22 +C20664 SMILE CC1(C)C2CCC1(C)[C@@H](C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C20664 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/t7?,8-,10?/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +C20664 InChIKey VZPAJODTZAAANV-CCNFQMFXSA-K Marvin 26.1 7 2026-09-22 +C20666 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +C20666 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +C20666 InChIKey PKYGGJJSPHKEPX-SOSDAJRSSA-J Marvin 26.1 7 2026-09-22 +C20667 SMILE CC1=C(CCC([O-])=O)\C(=C\c2[nH]c(C(=O)c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +C20667 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13-,26-14- C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +C20667 InChIKey ULCYRFMKALIVKM-BIBXUMTPSA-J Marvin 26.1 7 2026-09-22 +C20668 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +C20668 InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +C20668 InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-22 +C20669 SMILE Nc1ccc(Cl)cc1O C6H6ClNO 0 Marvin 26.1 7 2026-09-22 +C20669 InChI InChI=1S/C6H6ClNO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2 C6H6ClNO 0 Marvin 26.1 7 2026-09-22 +C20669 InChIKey FZCQMIRJCGWWCL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20670 SMILE [NH3+]\C(=C\C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +C20670 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1+,5-2+ C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +C20670 InChIKey YEIFVAPTZWXPNE-GRSRPBPQSA-N Marvin 26.1 7 2026-09-22 +C20672 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-22 +C20672 InChI InChI=1S/C18H27N6O15P2/c1-5-8(21-6(2)25)11(27)13(29)17(36-5)38-41(33,34)39-40(31,32)35-3-7-10(26)12(28)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,10-13,16-17,26-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,10-,11+,12-,13+,16-,17-/m1/s1 C18H24N6O15P2 -4 Marvin 26.1 7 2026-09-22 +C20672 InChIKey LYAUULHYMIMPRX-XEDXKBCUSA-K Marvin 26.1 7 2026-09-22 +C20673 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +C20673 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +C20673 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C20674 SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O5 0 Marvin 26.1 7 2026-09-22 +C20674 InChI InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-22 +C20674 InChIKey OGHAROSJZRTIOK-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +C20675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C20676 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C24H34N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +C20677 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-22 +C20677 InChI InChI=1S/C13H13NO4/c15-10-4-1-9(2-5-10)3-6-12(16)14-11-7-8-18-13(11)17/h1-6,11,15H,7-8H2,(H,14,16)/p-1/b6-3+/t11-/m0/s1 C13H12NO4 -1 Marvin 26.1 7 2026-09-22 +C20677 InChIKey CCIXZFJYFQJTGK-GQOHGMTASA-M Marvin 26.1 7 2026-09-22 +C20678 SMILE C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74O17 0 Marvin 26.1 7 2026-09-22 +C20678 InChI InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74O17 0 Marvin 26.1 7 2026-09-22 +C20678 InChIKey HTURSHLCTQHPMM-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-22 +C20679 SMILE O.O.O.O.[W++] H8O4W 2 Marvin 26.1 7 2026-09-22 +C20679 InChI InChI=1S/4H2O.W/h4*1H2;/q;;;;+2 H8O4W 2 Marvin 26.1 7 2026-09-22 +C20679 InChIKey KTSDEDGKPMDZKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20680 SMILE OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C20680 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +C20680 InChIKey WPAMZTWLKIDIOP-UCORVYFPSA-M Marvin 26.1 7 2026-09-22 +C20681 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +C20681 InChI InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+ C20H34O 0 Marvin 26.1 7 2026-09-22 +C20681 InChIKey IQDXAJNQKSIPGB-HQSZAHFGSA-N Marvin 26.1 7 2026-09-22 +C20682 SMILE C[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C20682 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12-,13+,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +C20682 InChIKey NPFKVELMLMVECN-LEBCEQFGSA-K Marvin 26.1 7 2026-09-22 +C20683 SMILE [*]CCC(=O)S[*] C3H4OR2S 0 Marvin 26.1 7 2026-09-22 +C20684 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +C20684 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +C20684 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +C20685 SMILE C[C@@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C20685 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m1/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C20685 InChIKey MZHCENGPTKEIGP-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +C20686 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C20686 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m0/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-22 +C20686 InChIKey WNTGYJSOUMFZEP-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +C20687 SMILE C[C@H](Oc1ccc(Cl)cc1Cl)C([O-])=O C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C20687 InChI InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/p-1/t5-/m0/s1 C9H7Cl2O3 -1 Marvin 26.1 7 2026-09-22 +C20687 InChIKey MZHCENGPTKEIGP-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +C20689 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C29H33NO10 0 Marvin 26.1 7 2026-09-22 +C20689 InChI InChI=1S/C29H33NO10/c1-5-29(38)11-18(40-19-10-16(30(3)4)24(32)12(2)39-19)21-14(23(29)28(36)37)9-15-22(27(21)35)26(34)20-13(25(15)33)7-6-8-17(20)31/h6-9,12,16,18-19,23-24,31-32,35,38H,5,10-11H2,1-4H3,(H,36,37)/t12-,16-,18-,19-,23-,24+,29+/m0/s1 C29H33NO10 0 Marvin 26.1 7 2026-09-22 +C20689 InChIKey HKQXZLWMWSFFJI-YTGURXTNSA-N Marvin 26.1 7 2026-09-22 +C20690 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +C20690 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +C20690 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-22 +C20692 SMILE C\C(\C=C\C=O)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C C27H36O 0 Marvin 26.1 7 2026-09-22 +C20692 InChI InChI=1S/C27H36O/c1-22(12-7-8-13-23(2)16-11-21-28)14-9-15-24(3)18-19-26-25(4)17-10-20-27(26,5)6/h7-9,11-16,18-19,21H,10,17,20H2,1-6H3/b8-7+,14-9+,16-11+,19-18+,22-12+,23-13+,24-15- C27H36O 0 Marvin 26.1 7 2026-09-22 +C20692 InChIKey PJEHRCCPERVGEC-OLTPUEGQSA-N Marvin 26.1 7 2026-09-22 +C20693 SMILE C\C(=C\OC1OC(=O)C(C)=C1)\C=C\C1=C(C)CCCC1(C)C C19H26O3 0 Marvin 26.1 7 2026-09-22 +C20693 InChI InChI=1S/C19H26O3/c1-13(12-21-17-11-15(3)18(20)22-17)8-9-16-14(2)7-6-10-19(16,4)5/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,13-12- C19H26O3 0 Marvin 26.1 7 2026-09-22 +C20693 InChIKey OTIYLZVFQIMLQH-FRGMPSNRSA-N Marvin 26.1 7 2026-09-22 +C20694 SMILE C\C(\C=C\C=O)=C/C=C/O C8H10O2 0 Marvin 26.1 7 2026-09-22 +C20694 InChI InChI=1S/C8H10O2/c1-8(4-2-6-9)5-3-7-10/h2-7,9H,1H3/b5-3+,6-2+,8-4+ C8H10O2 0 Marvin 26.1 7 2026-09-22 +C20694 InChIKey TYQZWSFEJJSSQR-YUHMVAQCSA-N Marvin 26.1 7 2026-09-22 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C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1 C33H52O8 0 Marvin 26.1 7 2026-09-22 +C20709 InChI InChI=1S/C33H52O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h5,17-18,20-30,34-37H,6-16H2,1-4H3/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-/m1/s1 C33H52O8 0 Marvin 26.1 7 2026-09-22 +C20709 InChIKey WXMARHKAXWRNDM-GAMIEDRGSA-N Marvin 26.1 7 2026-09-22 +C20710 SMILE O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C20710 InChI InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +C20710 InChIKey HEZMWWAKWCSUCB-PHDIDXHHSA-M Marvin 26.1 7 2026-09-22 +C20711 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-22 +C20711 InChI 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InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 C54H92O23 0 Marvin 26.1 7 2026-09-22 +C20713 InChIKey GZYPWOGIYAIIPV-JBDTYSNRSA-N Marvin 26.1 7 2026-09-22 +C20714 SMILE CCCCCCCC(=O)CC([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C20714 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +C20714 InChIKey YXTHWTPUTHTODU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20715 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O3 0 Marvin 26.1 7 2026-09-22 +C20715 InChI InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30-/m0/s1 C30H52O3 0 Marvin 26.1 7 2026-09-22 +C20715 InChIKey PYXFVCFISTUSOO-HKUCOEKDSA-N Marvin 26.1 7 2026-09-22 +C20716 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H52O4 0 Marvin 26.1 7 2026-09-22 +C20716 InChI InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1 C30H52O4 0 Marvin 26.1 7 2026-09-22 +C20716 InChIKey SHCBCKBYTHZQGZ-CJPZEJHVSA-N Marvin 26.1 7 2026-09-22 +C20717 SMILE CC1OC(C)=C(O)C1=O C6H8O3 0 Marvin 26.1 7 2026-09-22 +C20717 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 C6H8O3 0 Marvin 26.1 7 2026-09-22 +C20717 InChIKey INAXVXBDKKUCGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20718 SMILE CC1=C(O)C(=O)C(=C)O1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C20718 InChI InChI=1S/C6H6O3/c1-3-5(7)6(8)4(2)9-3/h8H,1H2,2H3 C6H6O3 0 Marvin 26.1 7 2026-09-22 +C20718 InChIKey NPMQEIOINVDLMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20719 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-22 +C20719 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40-,41+,42-,43+,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-22 +C20719 InChIKey JHIKFOISFAQTJQ-YZANBJIASA-G Marvin 26.1 7 2026-09-22 +C20720 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +C20720 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +C20720 InChIKey QCHYVJAUGVHJHX-PZIRYZLHSA-G Marvin 26.1 7 2026-09-22 +C20721 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5[NH+]=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +C20721 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +C20721 InChIKey ATHQCOUEZPBNLP-JWYJDYCQSA-I Marvin 26.1 7 2026-09-22 +C20722 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C11H18N2O8R2 0 Marvin 26.1 7 2026-09-22 +C20723 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C19H31N3O13R2 0 Marvin 26.1 7 2026-09-22 +C20724 SMILE CC1=CC[C@@]2(C)CCCC(C)(C)[C@]22C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +C20724 InChI InChI=1S/C15H24/c1-11-6-9-14(4)8-5-7-13(2,3)15(14)10-12(11)15/h6,12H,5,7-10H2,1-4H3/t12-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20724 InChIKey WXQGPFZDVCRBME-BPLDGKMQSA-N Marvin 26.1 7 2026-09-22 +C20725 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-22 +C20725 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-42-39(60)36(57)33(54)26(20-50)62-42)23-11-16-47(7)31(23)24(52)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)64-43-40(37(58)34(55)27(21-51)63-43)65-41-38(59)35(56)32(53)25(19-49)61-41/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41-,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-22 +C20725 InChIKey RLDVZILFNVRJTL-IWFVLDDISA-N Marvin 26.1 7 2026-09-22 +C20726 SMILE O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C11H13O8P -2 Marvin 26.1 7 2026-09-22 +C20726 InChI InChI=1S/C11H15O8P/c12-9-8(6-17-20(14,15)16)19-11(10(9)13)18-7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +C20726 InChIKey BOXHYNMLHLGCCA-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +C20727 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H]1O C20H17O10 -1 Marvin 26.1 7 2026-09-22 +C20727 InChI InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O10 -1 Marvin 26.1 7 2026-09-22 +C20727 InChIKey RNVUDWOQYYWXBJ-BWYUNELBSA-M Marvin 26.1 7 2026-09-22 +C20728 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +C20729 SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4RS 1 Marvin 26.1 7 2026-09-22 +C20730 SMILE C[C@@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H](NC([*])=O)C(=O)N[*] C22H26N6O11PR2 -1 Marvin 26.1 7 2026-09-22 +C20731 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)[C@]22O[C@@H]2[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)ccc3[nH]c4c1c23 C37H45NO5 0 Marvin 26.1 7 2026-09-22 +C20731 InChI InChI=1S/C37H45NO5/c1-16(2)29-28(39)32-37(43-32)23(41-29)11-12-34(6)35(7)20(10-13-36(34,37)40)30-27-26-22(38-31(27)35)9-8-18-14-17(3)19-15-21(25(19)24(18)26)33(4,5)42-30/h8-9,19-21,23,25,28-30,32,38-40H,1,3,10-15H2,2,4-7H3/t19-,20+,21+,23+,25+,28+,29-,30+,32-,34-,35-,36+,37+/m1/s1 C37H45NO5 0 Marvin 26.1 7 2026-09-22 +C20731 InChIKey CRPJNVUYZRFGAK-WKAGVDCZSA-N Marvin 26.1 7 2026-09-22 +C20732 SMILE CC(=O)N[C@@H](CS[*])C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H29N2O12RS 0 Marvin 26.1 7 2026-09-22 +C20734 SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H](NC([*])=O)C(=O)N[*] C27H44N4O18R2 0 Marvin 26.1 7 2026-09-22 +C20735 SMILE [O-]C(=O)[C@H](C[*])NC([*])=O C4H4NO3R2 -1 Marvin 26.1 7 2026-09-22 +C20736 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-22 +C20736 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-22 +C20736 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-22 +C20737 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-22 +C20737 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-22 +C20737 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-22 +C20738 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-22 +C20738 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-22 +C20738 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-22 +C20739 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-22 +C20739 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-22 +C20739 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-22 +C20740 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-22 +C20740 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-22 +C20740 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-22 +C20741 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-22 +C20741 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-22 +C20741 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-22 +C20742 SMILE O[C@@H]1[C@H]2COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]3O)n3cnc4c3N=CN([C@H](O2)[C@@H]1O)C4=N C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-22 +C20742 InChI InChI=1S/C15H22N5O16P3/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(33-14)1-31-38(27,28)36-39(29,30)32-2-6-9(22)11(35-37(24,25)26)15(34-6)20(13)3-17-7/h3-6,8-11,14-16,21-23H,1-2H2,(H,27,28)(H,29,30)(H2,24,25,26)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H18N5O16P3 -4 Marvin 26.1 7 2026-09-22 +C20742 InChIKey MWTSYRKXRVJILA-KEOHHSTQSA-J Marvin 26.1 7 2026-09-22 +C20743 SMILE CC(=O)NCCCC[C@H](NC([*])=O)C(=O)N[*] C9H15N3O3R2 0 Marvin 26.1 7 2026-09-22 +C20744 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +C20744 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +C20744 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-22 +C20745 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +C20745 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +C20745 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-22 +C20746 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C20746 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C20746 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-22 +C20747 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C20747 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +C20747 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-22 +C20748 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C[N+](C)(C)C C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C20748 InChI InChI=1S/C28H47N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h6-7,15-17,21-23,27,39-40H,8-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/b7-6+/t17-,21-,22-,23+,27-/m1/s1 C28H43N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C20748 InChIKey WAUPBDVHJXXZGW-HXPULJKESA-J Marvin 26.1 7 2026-09-22 +C20749 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C20749 InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +C20749 InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-22 +C20750 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +C20750 InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +C20750 InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-22 +C20756 SMILE [O-]C(=O)C[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4R2 -1 Marvin 26.1 7 2026-09-22 +C20757 SMILE [O-]C(=O)C(S)[C@H](NC([*])=O)C(=O)N[*] C5H5N2O4R2S -1 Marvin 26.1 7 2026-09-22 +C20758 SMILE CSC([C@H](NC([*])=O)C(=O)N[*])C([O-])=O C6H7N2O4R2S -1 Marvin 26.1 7 2026-09-22 +C20759 SMILE [NH3+][C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +C20759 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43-,44+,45-,46-,47+,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +C20759 InChIKey KJTFTWQSEBLIPM-QLRHZSCISA-H Marvin 26.1 7 2026-09-22 +C20760 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-22 +C20760 InChI InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-22 +C20760 InChIKey FERSDKADYZRIAA-CQGKBTLCSA-O Marvin 26.1 7 2026-09-22 +C20764 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])([O-])=O C20H39O4P -2 Marvin 26.1 7 2026-09-22 +C20764 InChI InChI=1S/C20H41O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H2,21,22,23)/p-2/b20-15+/t18-,19-/m1/s1 C20H39O4P -2 Marvin 26.1 7 2026-09-22 +C20764 InChIKey YRXRHZOKDFCXIB-PYDDKJGSSA-L Marvin 26.1 7 2026-09-22 +C20765 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C20765 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +C20765 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-22 +C20766 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C20766 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C20766 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +C20767 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C20767 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +C20767 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +C20768 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C20768 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C20768 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-22 +C20770 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-22 +C20770 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +C20770 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20771 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C20771 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +C20771 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +C20772 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-22 +C20772 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-22 +C20772 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +C20773 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C19H19N5O6 0 Marvin 26.1 7 2026-09-22 +C20773 InChI InChI=1S/C19H19N5O6/c20-16-13-17(22-7-21-16)24(8-23-13)18-15(27)14(26)12(30-18)5-4-11(25)9-2-1-3-10(6-9)19(28)29/h1-3,6-8,12,14-15,18,26-27H,4-5H2,(H,28,29)(H2,20,21,22)/t12-,14-,15-,18-/m1/s1 C19H19N5O6 0 Marvin 26.1 7 2026-09-22 +C20773 InChIKey JSTYUEOJPRFLHR-SCFUHWHPSA-N Marvin 26.1 7 2026-09-22 +C20774 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C20774 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +C20774 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-22 +C20775 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +C20775 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +C20775 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-22 +C20776 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +C20776 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +C20776 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-22 +C20777 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20777 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(54-37)20-52-36-34(50)32(48)30(46)24(19-43)53-36)22-11-16-41(7)29(22)23(44)18-27-39(5)15-13-28(45)38(3,4)26(39)12-17-40(27,41)6/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20777 InChIKey YIYRCZFIJNGYOG-QINBLQPGSA-N Marvin 26.1 7 2026-09-22 +C20778 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20778 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20778 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +C20779 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20779 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +C20779 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +C20780 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C36H62O9 0 Marvin 26.1 7 2026-09-22 +C20780 InChI InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31-,33+,34+,35+,36-/m0/s1 C36H62O9 0 Marvin 26.1 7 2026-09-22 +C20780 InChIKey XNGXWSFSJIQMNC-FIYORUNESA-N Marvin 26.1 7 2026-09-22 +C20781 SMILE C[C@H](O)C(=O)CC(=O)C([O-])=O C6H7O5 -1 Marvin 26.1 7 2026-09-22 +C20781 InChI InChI=1S/C6H8O5/c1-3(7)4(8)2-5(9)6(10)11/h3,7H,2H2,1H3,(H,10,11)/p-1/t3-/m0/s1 C6H7O5 -1 Marvin 26.1 7 2026-09-22 +C20781 InChIKey CQZFXXYDOLONCO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +C20782 SMILE C1O[C@H]1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +C20782 InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2/t8-/m1/s1 C8H8O 0 Marvin 26.1 7 2026-09-22 +C20782 InChIKey AWMVMTVKBNGEAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +C20783 SMILE CCC C3H8 0 Marvin 26.1 7 2026-09-22 +C20783 InChI InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 C3H8 0 Marvin 26.1 7 2026-09-22 +C20783 InChIKey ATUOYWHBWRKTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20784 SMILE Cc1nc(sc1CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-22 +C20784 InChI InChI=1S/C17H22N6O12P2S/c1-7-9(38-15(22-7)17(26)27)2-3-32-36(28,29)35-37(30,31)33-4-8-11(24)12(25)16(34-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-6,8,11-12,16,24-25H,2-4H2,1H3,(H,26,27)(H,28,29)(H,30,31)(H2,18,19,20)/p-2/t8-,11-,12-,16-/m1/s1 C17H20N6O12P2S -2 Marvin 26.1 7 2026-09-22 +C20784 InChIKey VGXBGQACJQRWLV-LKGUXBDMSA-L Marvin 26.1 7 2026-09-22 +C20785 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)C C35H60O6 0 Marvin 26.1 7 2026-09-22 +C20785 InChI InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1 C35H60O6 0 Marvin 26.1 7 2026-09-22 +C20785 InChIKey NPJICTMALKLTFW-OFUAXYCQSA-N Marvin 26.1 7 2026-09-22 +C20786 SMILE COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1OC[C@@H]2[C@@H]1CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1 C34H46O18 0 Marvin 26.1 7 2026-09-22 +C20786 InChI InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,33+,34+/m1/s1 C34H46O18 0 Marvin 26.1 7 2026-09-22 +C20786 InChIKey FFDULTAFAQRACT-JSGUJALWSA-N Marvin 26.1 7 2026-09-22 +C20787 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-22 +C20787 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-22 +C20787 InChIKey QZJJDOYZVRUEDY-NRNCYQGDSA-N Marvin 26.1 7 2026-09-22 +C20788 SMILE [NH3+]C(CCSSCCC([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S2 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +C20792 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-22 +C20792 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +C20793 SMILE CCCCCC(O)CC([O-])=O C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C20793 InChI InChI=1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/p-1 C8H15O3 -1 Marvin 26.1 7 2026-09-22 +C20793 InChIKey NDPLAKGOSZHTPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20795 SMILE CC(=C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@@H](CC[C@@]3(O)C2=C[C@H]1O)[C@@H]1OC(C)(C)[C@H]2C[C@H]3[C@@H]2c2c(CC3=C)c(Cl)cc3[nH]c4c1c23 C37H44ClNO4 0 Marvin 26.1 7 2026-09-22 +C20795 InChI InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26+,27+,31-,32+,35-,36-,37-/m1/s1 C37H44ClNO4 0 Marvin 26.1 7 2026-09-22 +C20795 InChIKey BVVRIERIEDMORG-UWOVGSIKSA-N Marvin 26.1 7 2026-09-22 +C20797 SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-22 +C20797 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-22 +C20797 InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20798 SMILE OC(CS([O-])(=O)=O)C=O C3H5O5S -1 Marvin 26.1 7 2026-09-22 +C20798 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h1,3,5H,2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-22 +C20798 InChIKey GVEIZEMJOBQMCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20799 SMILE CC([O-])=N[C@@H](CSC1=C(N)C(=O)C=C2Oc3ccc(cc3N=C12)C([O-])=O)C([O-])=O C18H12N3O7S -3 Marvin 26.1 7 2026-09-22 +C20799 InChI InChI=1S/C18H15N3O7S/c1-7(22)20-10(18(26)27)6-29-16-14(19)11(23)5-13-15(16)21-9-4-8(17(24)25)2-3-12(9)28-13/h2-5,10H,6,19H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/t10-/m0/s1 C18H12N3O7S -3 Marvin 26.1 7 2026-09-22 +C20799 InChIKey KUPQDUIOULXTJZ-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +C20800 SMILE Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C20800 InChI InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +C20800 InChIKey MQHLULPKDLJASZ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C20801 SMILE Cc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +C20801 InChI InChI=1S/C10H13NO4/c1-5-2-6(3-7(11)10(14)15)4-8(12)9(5)13/h2,4,7,12-13H,3,11H2,1H3,(H,14,15)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +C20801 InChIKey BIPUEBQLNUMSEB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +C20802 SMILE C[C@H](O)[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-22 +C20802 InChI InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-22 +C20802 InChIKey OSCCDBFHNMXNME-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +C20803 SMILE Cc1cccc2c(cccc12)C([O-])=O C12H9O2 -1 Marvin 26.1 7 2026-09-22 +C20803 InChI InChI=1S/C12H10O2/c1-8-4-2-6-10-9(8)5-3-7-11(10)12(13)14/h2-7H,1H3,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-22 +C20803 InChIKey VLEZTIKHFUAVRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20804 SMILE CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(C)CCCC3(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +C20804 InChI InChI=1S/C15H24/c1-10-6-7-11-13-12(10)15(11,4)9-5-8-14(13,2)3/h6,11-13H,5,7-9H2,1-4H3/t11-,12+,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20804 InChIKey HICYDYJTCDBHMZ-QVHKTLOISA-N Marvin 26.1 7 2026-09-22 +C20805 SMILE Cc1cccc2c(cc(O)cc12)C([O-])=O C12H9O3 -1 Marvin 26.1 7 2026-09-22 +C20805 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-10(7)5-8(13)6-11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +C20805 InChIKey XHCQZAMDSPGKMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20806 SMILE CC(CO)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-22 +C20806 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+ C31H46O3 0 Marvin 26.1 7 2026-09-22 +C20806 InChIKey RYJLHGDNDDQPAO-LYBHJNIJSA-N Marvin 26.1 7 2026-09-22 +C20807 SMILE [NH3+][C@@H](Cc1cccc(O)c1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C20807 InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +C20807 InChIKey JZKXXXDKRQWDET-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +C20808 SMILE CC1=NCCC1 C5H9N 0 Marvin 26.1 7 2026-09-22 +C20808 InChI InChI=1S/C5H9N/c1-5-3-2-4-6-5/h2-4H2,1H3 C5H9N 0 Marvin 26.1 7 2026-09-22 +C20808 InChIKey CTSZPNIMMLSKDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20809 SMILE C[C@@H]1CCC[NH2+]1 C5H12N 1 Marvin 26.1 7 2026-09-22 +C20809 InChI InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3/p+1/t5-/m1/s1 C5H12N 1 Marvin 26.1 7 2026-09-22 +C20809 InChIKey RGHPCLZJAFCTIK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-22 +C20810 SMILE [NH3+][C@@H](CC(=O)S[*])c1ccc(O)c(Cl)c1 C9H10ClNO2RS 1 Marvin 26.1 7 2026-09-22 +C20811 SMILE CC(C)=CCC[C@]1(C)[C@@H]2C[C@H]1C(C)=CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +C20811 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)13-8-7-12(3)14(15)10-13/h6-7,13-14H,5,8-10H2,1-4H3/t13-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +C20811 InChIKey YMBFCQPIMVLNIU-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +C20813 SMILE CC[C@@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H28N3O7S -3 Marvin 26.1 7 2026-09-22 +C20813 InChI InChI=1S/C20H31N3O7S/c1-4-11-12-9-13(15(19(29)30)23(12)18(11)28)31-8-7-21-14(25)5-6-22-17(27)16(26)20(2,3)10-24/h11-12,16,24,26H,4-10H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)/p-3/t11-,12-,16+/m1/s1 C20H28N3O7S -3 Marvin 26.1 7 2026-09-22 +C20813 InChIKey AWQOXZYWBFPMRH-HSMVNMDESA-K Marvin 26.1 7 2026-09-22 +C20814 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)CO)=C(N2C1=O)C([O-])=O C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-22 +C20814 InChI InChI=1S/C20H31N3O11S2/c1-10(34-36(31,32)33)14-11-8-12(15(19(29)30)23(11)18(14)28)35-7-6-21-13(25)4-5-22-17(27)16(26)20(2,3)9-24/h10-11,14,16,24,26H,4-9H2,1-3H3,(H,21,25)(H,22,27)(H,29,30)(H,31,32,33)/p-4/t10-,11+,14-,16-/m0/s1 C20H27N3O11S2 -4 Marvin 26.1 7 2026-09-22 +C20814 InChIKey GRWWKENHBQJAML-VAECKANCSA-J Marvin 26.1 7 2026-09-22 +C20815 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(=C(N2C1=O)C([O-])=O)S(=O)\C=C\N=C(\C)[O-] C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-22 +C20815 InChI InChI=1S/C13H16N2O9S2/c1-6(24-26(21,22)23)10-8-5-9(25(20)4-3-14-7(2)16)11(13(18)19)15(8)12(10)17/h3-4,6,8,10H,5H2,1-2H3,(H,14,16)(H,18,19)(H,21,22,23)/p-3/b4-3+/t6-,8+,10-,25?/m0/s1 C13H13N2O9S2 -3 Marvin 26.1 7 2026-09-22 +C20815 InChIKey OIUMWDNCAIKVGD-CMIIRVISSA-K Marvin 26.1 7 2026-09-22 +C20816 SMILE C[C@H](OS([O-])(=O)=O)[C@H]1[C@H]2CC(SCC[NH3+])=C(N2C1=O)C([O-])=O C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-22 +C20816 InChI InChI=1S/C11H16N2O7S2/c1-5(20-22(17,18)19)8-6-4-7(21-3-2-12)9(11(15)16)13(6)10(8)14/h5-6,8H,2-4,12H2,1H3,(H,15,16)(H,17,18,19)/p-1/t5-,6+,8-/m0/s1 C11H15N2O7S2 -1 Marvin 26.1 7 2026-09-22 +C20816 InChIKey DQNRXGXUXNFASL-BBVRLYRLSA-M Marvin 26.1 7 2026-09-22 +C20817 SMILE [NH3+]CCSC1C[C@@H]2CC(=O)N2C1C([O-])=O C9H14N2O3S 0 Marvin 26.1 7 2026-09-22 +C20817 InChI InChI=1S/C9H14N2O3S/c10-1-2-15-6-3-5-4-7(12)11(5)8(6)9(13)14/h5-6,8H,1-4,10H2,(H,13,14)/t5-,6?,8?/m1/s1 C9H14N2O3S 0 Marvin 26.1 7 2026-09-22 +C20817 InChIKey WSFRFSBEAWNRAE-SDUJUNFKSA-N Marvin 26.1 7 2026-09-22 +C20818 SMILE CC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C10H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C20818 InChI InChI=1S/C10H16N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h5-8H,2-4,11H2,1H3,(H,14,15) C10H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C20818 InChIKey RFDLXEYGELAYRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20819 SMILE CCC1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O3S 0 Marvin 26.1 7 2026-09-22 +C20819 InChI InChI=1S/C11H18N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h6-9H,2-5,12H2,1H3,(H,15,16) C11H18N2O3S 0 Marvin 26.1 7 2026-09-22 +C20819 InChIKey OJZAYZYCCIMRRC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20820 SMILE CC(O)C1C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H18N2O4S 0 Marvin 26.1 7 2026-09-22 +C20820 InChI InChI=1S/C11H18N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-9,14H,2-4,12H2,1H3,(H,16,17) C11H18N2O4S 0 Marvin 26.1 7 2026-09-22 +C20820 InChIKey DMEPNWQBJCSHJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20821 SMILE CC1C2CC=C(N2C1=O)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +C20821 InChI InChI=1S/C8H9NO3/c1-4-5-2-3-6(8(11)12)9(5)7(4)10/h3-5H,2H2,1H3,(H,11,12)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +C20821 InChIKey ASNMOVGFVCNQKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +C20822 SMILE [NH3+]CCSC1CC2N(C1C([O-])=O)C(=O)C2=C C10H14N2O3S 0 Marvin 26.1 7 2026-09-22 +C20822 InChI InChI=1S/C10H14N2O3S/c1-5-6-4-7(16-3-2-11)8(10(14)15)12(6)9(5)13/h6-8H,1-4,11H2,(H,14,15) C10H14N2O3S 0 Marvin 26.1 7 2026-09-22 +C20822 InChIKey KSIWNEBGZFZJRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C20823 SMILE C\C=C1\C2CC(SCC[NH3+])C(N2C1=O)C([O-])=O C11H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C20823 InChI InChI=1S/C11H16N2O3S/c1-2-6-7-5-8(17-4-3-12)9(11(15)16)13(7)10(6)14/h2,7-9H,3-5,12H2,1H3,(H,15,16)/b6-2- C11H16N2O3S 0 Marvin 26.1 7 2026-09-22 +C20823 InChIKey UEEANQLHOGGVHW-KXFIGUGUSA-N Marvin 26.1 7 2026-09-22 +C20824 SMILE [O-][N+](=O)c1ccc2-c3ccccc3C(=O)c3cccc1c23 C17H9NO3 0 Marvin 26.1 7 2026-09-22 +C20824 InChI InChI=1S/C17H9NO3/c19-17-12-5-2-1-4-10(12)11-8-9-15(18(20)21)13-6-3-7-14(17)16(11)13/h1-9H C17H9NO3 0 Marvin 26.1 7 2026-09-22 +C20824 InChIKey QAJOWHGESRCVLY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv index f4dba714..f11f5b4b 100644 --- a/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv +++ b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv @@ -1,63666 +1,63666 @@ external_id type structure formula charge tool tool_version ph generated_on -+-5-oxo-1-2-campholide SMILE CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -+-5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 -+-5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-QUBYGPBYSA-N Marvin 26.1 7 2026-09-18 -+-bornyl-diphosphate SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -+-bornyl-diphosphate InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -+-bornyl-diphosphate InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -+-epi-beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 -+-epi-beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -+-epi-beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 ---5-oxo-1-2-campholide SMILE CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 ---5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 ---5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-LDWIPMOCSA-N Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONOL SMILE C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONOL InChI InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONOL InChIKey KPQMCAKZRXOZLB-KOIHBYQTSA-N Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONONE SMILE CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONONE InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 C13H18O3 0 Marvin 26.1 7 2026-09-18 ---6-HYDROXY-3-OXO-ALPHA-IONONE InChIKey JJRYPZMXNLLZFH-GFUIURDCSA-N Marvin 26.1 7 2026-09-18 ---ABIETADIENE SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-18 ---ABIETADIENE InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 ---ABIETADIENE InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-18 ---CAMPHOR SMILE CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 ---CAMPHOR InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 ---CAMPHOR InChIKey DSSYKIVIOFKYAU-OIBJUYFYSA-N Marvin 26.1 7 2026-09-18 ---EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 ---EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 ---EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 ---MENTHOL SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 2026-09-18 ---MENTHOL InChI InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 ---MENTHOL InChIKey NOOLISFMXDJSKH-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 ---TRANS-ACENAPHTHENE-12-DIOL SMILE O[C@@H]1[C@@H](O)c2cccc3cccc1c23 C12H10O2 0 Marvin 26.1 7 2026-09-18 ---TRANS-ACENAPHTHENE-12-DIOL InChI InChI=1S/C12H10O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6,11-14H/t11-,12-/m0/s1 C12H10O2 0 Marvin 26.1 7 2026-09-18 ---TRANS-ACENAPHTHENE-12-DIOL InChIKey ARGFAPRYULRPAN-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 ---beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 ---beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 ---beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 ---bornyl-diphosphate SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 ---bornyl-diphosphate InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 ---bornyl-diphosphate InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 ---epi-beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 ---epi-beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 ---epi-beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 --CIS-SABINOL SMILE CC(C)[C@@]12C[C@@H]1C(=C)[C@H](O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 --CIS-SABINOL InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8-9,11H,3-5H2,1-2H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 --CIS-SABINOL InChIKey MDFQXBNVOAKNAY-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 --SABINONE SMILE CC(C)[C@@]12C[C@@H]1C(=C)C(=O)C2 C10H14O 0 Marvin 26.1 7 2026-09-18 --SABINONE InChI InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 --SABINONE InChIKey PBLWMCQDAGOTPV-SCZZXKLOSA-N Marvin 26.1 7 2026-09-18 -1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-18 -1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChI InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-18 -1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChIKey XXKFQTJOJZELMD-JICBSJGISA-N Marvin 26.1 7 2026-09-18 -1-2-Beta-D-Glucans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 -1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-18 -1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-18 -1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-N Marvin 26.1 7 2026-09-18 -1-2-Dialkylglycerols SMILE OC[C@@H](CO[*])O[*] C3H6O3 0 Marvin 26.1 7 2026-09-18 -1-2-Diglycerides SMILE OCC(COC([*])=O)OC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 -1-2-Mannan SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[*])[C@@H](O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -1-2DHFLUORENE SMILE Oc1ccc2-c3ccccc3Cc2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 -1-2DHFLUORENE InChI InChI=1S/C13H10O2/c14-12-6-5-10-9-4-2-1-3-8(9)7-11(10)13(12)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 -1-2DHFLUORENE InChIKey ZQLOWXRDVDYRGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-3-7-TRIMETHYLXANTHINE SMILE CN1c2ncn(C)c2C(=O)N(C)C1=O C8H10N4O2 0 Marvin 26.1 7 2026-09-18 -1-3-7-TRIMETHYLXANTHINE InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 C8H10N4O2 0 Marvin 26.1 7 2026-09-18 -1-3-7-TRIMETHYLXANTHINE InChIKey RYYVLZVUVIJVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-3-D-xylooligosaccharides SMILE O[C@@H]1CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](O)CO[C@@H](O[*])[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O[*] C15H24O13 0 Marvin 26.1 7 2026-09-18 -1-3-Diacylglycerols SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 -1-3-Diglycerides SMILE OC(COC([*])=O)COC([*])=O C5H6O5 0 Marvin 26.1 7 2026-09-18 -1-3-Fucan SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O[*])[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[*])[C@@H](O[*])[C@@H]4O[*])[C@@H]3O[*])[C@@H]2O[*])[C@@H]1O[*] C24H32O17 0 Marvin 26.1 7 2026-09-18 -1-3-alpha-D-Glucans SMILE 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CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7P 0 Marvin 26.1 7 2026-09-18 -1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7P 0 Marvin 26.1 7 2026-09-18 -1-ALKYL-GLYCERONE-3-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)COC[*] C4H6O6P -2 Marvin 26.1 7 2026-09-18 -1-ALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC[*] C4H9O3 0 Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-OL SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-OL InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-OL InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-ONE-3-PHOSPHATE SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -1-Acyl-2-Arachidonoyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 -1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC([*])=O C24H37O5 0 Marvin 26.1 7 2026-09-18 -1-Acyl-2-Arachidonoyl-PI-4P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C30H46O16P2 -3 Marvin 26.1 7 2026-09-18 -1-Acyl-2-Arachindonoyl-PIs SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13P -1 Marvin 26.1 7 2026-09-18 -1-Acyl-2-Lysophosaphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 -1-Acyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -1-Acyl-sn-glycerols SMILE OC[C@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 -1-Alkenes SMILE [*]C=C C2H3 0 Marvin 26.1 7 2026-09-18 -1-Alkenyl-2-Acyl-Glycerol-3P SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7P -2 Marvin 26.1 7 2026-09-18 -1-Alkenyl-glycerol SMILE OC[C@H](O)CO\C=C\[*] C5H9O3 0 Marvin 26.1 7 2026-09-18 -1-Alkenyl-phosphoglycerol SMILE O[C@H](CO\C=C\[*])COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -1-Alkenylglycerophosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C7H15NO6P 0 Marvin 26.1 7 2026-09-18 -1-Alkyl-2-acetyl-sn-glycero-3-phosphates SMILE CC(=O)O[C@H](COC[*])COP([O-])([O-])=O C6H10O7P -2 Marvin 26.1 7 2026-09-18 -1-Alkyl-2-acyl-3D-galactosyl-sn-glycerol SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C10H16O9 0 Marvin 26.1 7 2026-09-18 -1-Alkyl-2-acyl-glycerol SMILE OC[C@@H](COC[*])OC([*])=O C5H8O4 0 Marvin 26.1 7 2026-09-18 -1-Alkyl-2-acyl-glycerol-3-phosphate SMILE [O-]P([O-])(=O)OC[C@@H](COC[*])OC([*])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 -1-Alkyl-2-acyl-glycerol-P-Etn SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7P 0 Marvin 26.1 7 2026-09-18 -1-Alkyl-glycerol-3-phosphate SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6P -2 Marvin 26.1 7 2026-09-18 -1-Alkyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6P 0 Marvin 26.1 7 2026-09-18 -1-Alkyl-sn-glycerol-3-phosphate SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6P -2 Marvin 26.1 7 2026-09-18 -1-Alkyl-sn-glycerol-3-phosphates SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6P -2 Marvin 26.1 7 2026-09-18 -1-Alpha-Linolenoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8P -2 Marvin 26.1 7 2026-09-18 -1-Arachidonoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C24H36O8P -2 Marvin 26.1 7 2026-09-18 -1-Arachidonoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC([*])=O C24H37O5 0 Marvin 26.1 7 2026-09-18 -1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9 0 Marvin 26.1 7 2026-09-18 -1-Benzopyrans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1[*] C9H3O 0 Marvin 26.1 7 2026-09-18 -1-CARBOXYCYCLOHEXANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC(CC1)C([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -1-CARBOXYCYCLOHEXANOYL-COA InChI InChI=1S/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -1-CARBOXYCYCLOHEXANOYL-COA InChIKey UJHYDTBZLMASAV-AZKLLKNGSA-H Marvin 26.1 7 2026-09-18 -1-CARBOXYGLUTAMIC_ACID SMILE [NH3+]C(CC(C([O-])=O)C([O-])=O)C([O-])=O C6H7NO6 -2 Marvin 26.1 7 2026-09-18 -1-CARBOXYGLUTAMIC_ACID InChI InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2 C6H7NO6 -2 Marvin 26.1 7 2026-09-18 -1-CARBOXYGLUTAMIC_ACID InChIKey UHBYWPGGCSDKFX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -1-CARBOXYVINYL-CARBOXYPHOSPHONATE SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 -1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 -1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -1-CHLORO-24-DINITROBENZENE SMILE [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O C6H3ClN2O4 0 Marvin 26.1 7 2026-09-18 -1-CHLORO-24-DINITROBENZENE InChI InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H C6H3ClN2O4 0 Marvin 26.1 7 2026-09-18 -1-CHLORO-24-DINITROBENZENE InChIKey VYZAHLCBVHPDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-Cys-Peroxiredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -1-Cys-Peroxiredoxin-L-hydroxycysteine SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 -1-Cys-Peroxiredoxin-S-S-G SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 -1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE SMILE CC(=O)C(O)C(O)C(O)C(O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-18 -1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2 C7H13O9P -2 Marvin 26.1 7 2026-09-18 -1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChIKey QIIZYFWCULOBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -1-DEOXYNOJIRIMYCIN SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -1-DEOXYNOJIRIMYCIN InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -1-DEOXYNOJIRIMYCIN InChIKey LXBIFEVIBLOUGU-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 -1-DEOXYXYLONOJIRIMYCIN SMILE O[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O C5H12NO3 1 Marvin 26.1 7 2026-09-18 -1-DEOXYXYLONOJIRIMYCIN InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/t3-,4+,5+ C5H12NO3 1 Marvin 26.1 7 2026-09-18 -1-DEOXYXYLONOJIRIMYCIN InChIKey RMCNETIHECSPMZ-SCDXWVJYSA-O Marvin 26.1 7 2026-09-18 -1-ETHYLADENINE SMILE CCn1cnc2ncnc2c1N C7H9N5 0 Marvin 26.1 7 2026-09-18 -1-ETHYLADENINE InChI InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3 C7H9N5 0 Marvin 26.1 7 2026-09-18 -1-ETHYLADENINE InChIKey NLGIGNOZJPHHML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN SMILE OC[C@H]1O[C@@H](O)[C@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-18 -1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(20(27)29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-18 -1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChIKey QWAIGXQWLALUHA-UJXPUUNTSA-N Marvin 26.1 7 2026-09-18 -1-HYDROXYALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC(O)[*] C4H9O4 0 Marvin 26.1 7 2026-09-18 -1-Haloalkanes SMILE [*]C[*] CH2 0 Marvin 26.1 7 2026-09-18 -1-Hydroxy-2-oxolimonenes SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -1-Hydroxy-2-oxolimonenes InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -1-Hydroxy-2-oxolimonenes InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-Hydroxy-3-Oxo-Steroids SMILE CC12CCC3C(CCC4CC(=O)CC(O)C34C)C1CCC2[*] C19H29O2 0 Marvin 26.1 7 2026-09-18 -1-INDANOL SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-18 -1-INDANOL InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-18 -1-INDANOL InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-INDANONE SMILE O=C1CCc2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-18 -1-INDANONE InChI InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 -1-INDANONE InChIKey QNXSIUBBGPHDDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-KESTOTRIOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -1-KESTOTRIOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -1-KESTOTRIOSE InChIKey VAWYEUIPHLMNNF-OESPXIITSA-N Marvin 26.1 7 2026-09-18 -1-KETO-2-METHYLVALERATE SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-18 -1-KETO-2-METHYLVALERATE InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-18 -1-KETO-2-METHYLVALERATE InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-18 -1-L-MYO-INOSITOL-1-P SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -1-L-MYO-INOSITOL-1-P InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -1-L-MYO-INOSITOL-1-P InChIKey INAPMGSXUVUWAF-PTQMNWPWSA-L Marvin 26.1 7 2026-09-18 -1-Linoleoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 -1-Linoleoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H37O5 0 Marvin 26.1 7 2026-09-18 -1-Linoleoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5 0 Marvin 26.1 7 2026-09-18 -1-Linoleoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8P -2 Marvin 26.1 7 2026-09-18 -1-Linoleoyl-PC SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8P 0 Marvin 26.1 7 2026-09-18 -1-Lyso-phospholipids SMILE OC[C@H](COP([O-])(=O)O[*])OC([*])=O C4H6O7P -1 Marvin 26.1 7 2026-09-18 -1-Lysophosphatidates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -1-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 -1-Lysophosphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9P -1 Marvin 26.1 7 2026-09-18 -1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE COn1cc(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-18 -1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey PKKMITFKYRCCOL-JMZFCNQTSA-M Marvin 26.1 7 2026-09-18 -1-METHYL-MYO-INOSITOL SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -1-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -1-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-AGZHHQKVSA-N Marvin 26.1 7 2026-09-18 -1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-18 -1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 -1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1-METHYLADENOSINE SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=[NH2+] C11H16N5O4 1 Marvin 26.1 7 2026-09-18 -1-METHYLADENOSINE InChI InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O4 1 Marvin 26.1 7 2026-09-18 -1-METHYLADENOSINE InChIKey GFYLSDSUCHVORB-IOSLPCCCSA-O Marvin 26.1 7 2026-09-18 -1-MONOGLYCERIDE SMILE OCC(O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 -1-Methyl-3-Phenylureas SMILE CNC(=O)Nc1ccc([*])c([*])c1 C8H8N2O 0 Marvin 26.1 7 2026-09-18 -1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL SMILE CC(=O)O[C@H](COC[*])COC([*])=O C7H10O5 0 Marvin 26.1 7 2026-09-18 -1-O-ALKYL-2-ACETYL-SN-GLYCEROL SMILE CC(=O)O[C@@H](CO)COC[*] C6H11O4 0 Marvin 26.1 7 2026-09-18 -1-O-GALLOYL-BETA-D-GLUCOSE SMILE OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-18 -1-O-GALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-18 -1-O-GALLOYL-BETA-D-GLUCOSE InChIKey GDVRUDXLQBVIKP-HQHREHCSSA-N Marvin 26.1 7 2026-09-18 -1-O-SINAPOYL-BETA-D-GLUCOSE SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C17H22O10 0 Marvin 26.1 7 2026-09-18 -1-O-SINAPOYL-BETA-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 C17H22O10 0 Marvin 26.1 7 2026-09-18 -1-O-SINAPOYL-BETA-D-GLUCOSE InChIKey XRKBRPFTFKKHEF-DGDBGZAXSA-N Marvin 26.1 7 2026-09-18 -1-O6-O-DIGALLOYL-BETA-D-GLUCOSE SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O C20H20O14 0 Marvin 26.1 7 2026-09-18 -1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-18 -1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-18 -1-Oleoyl-2-Acyl-Glycerol-P SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 -1-Oleoyl-2-Acyl-Glycerols SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H39O5 0 Marvin 26.1 7 2026-09-18 -1-Oleoyl-L-Phosphatidate SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8P -2 Marvin 26.1 7 2026-09-18 -1-Oleoyl-PC SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H51NO8P 0 Marvin 26.1 7 2026-09-18 -1-PALMITOYLGLYCEROL-3-PHOSPHATE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-18 -1-PALMITOYLGLYCEROL-3-PHOSPHATE InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-18 -1-PALMITOYLGLYCEROL-3-PHOSPHATE InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-18 -1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -1-PHOSPHATIDYL-MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 -1-PHOSPHATIDYL-MYO-INOSITOL-2-MANNOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18P -1 Marvin 26.1 7 2026-09-18 -1-PYROLINE-2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -1-PYROLINE-2-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -1-PYROLINE-2-CARBOXYLATE InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -1-Palmitoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C20H36O8P -2 Marvin 26.1 7 2026-09-18 -1-Palmitoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C20H37O5 0 Marvin 26.1 7 2026-09-18 -1-Phosphatidyl-2-O-D-Ala-Glycerol SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11P 0 Marvin 26.1 7 2026-09-18 -1-RADYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOLIP SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6P -1 Marvin 26.1 7 2026-09-18 -1-SINAPOYL-D-GLUCOSE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-18 -1-SINAPOYL-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-18 -1-SINAPOYL-D-GLUCOSE InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-18 -1-Stearoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 -1-Stearoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H41O5 0 Marvin 26.1 7 2026-09-18 -1-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 -1-Stearoyl-PC SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H53NO8P 0 Marvin 26.1 7 2026-09-18 -1-acyl-2-oleoyl-glyceride SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC([*])=O C22H39O5 0 Marvin 26.1 7 2026-09-18 -1-acyl-2-oleoyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 -1-acyl-2-palmitoleoyl-glycerolipids SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5 0 Marvin 26.1 7 2026-09-18 -1-acyl-2-palmitoyl-glycerolipids SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5 0 Marvin 26.1 7 2026-09-18 -1-acyl-2-stearoyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 -1-alkyl-23-diacylglycerol SMILE [*]COC[C@H](COC([*])=O)OC([*])=O C6H7O5 0 Marvin 26.1 7 2026-09-18 -1-alpha-Linolenoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 -1-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C29H49NO8P 0 Marvin 26.1 7 2026-09-18 -1-gamma-Linolenoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8P -2 Marvin 26.1 7 2026-09-18 -1-gamma-linolenoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5 0 Marvin 26.1 7 2026-09-18 -1-oleoyl-2-acyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5 0 Marvin 26.1 7 2026-09-18 -1-stearidonoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5 0 Marvin 26.1 7 2026-09-18 -1-stearidonoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H32O8P -2 Marvin 26.1 7 2026-09-18 -1-stearoyl-2-acyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5 0 Marvin 26.1 7 2026-09-18 -10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O3 0 Marvin 26.1 7 2026-09-18 -10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChI InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 C22H34O3 0 Marvin 26.1 7 2026-09-18 -10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChIKey BMPKIAPYMZISRD-PQTWGXLHSA-N Marvin 26.1 7 2026-09-18 -10-DEACETYL-2-DEBENZOYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C22H32O9 0 Marvin 26.1 7 2026-09-18 -10-DEACETYL-2-DEBENZOYLBACCATIN-III InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-18 -10-DEACETYL-2-DEBENZOYLBACCATIN-III InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-18 -10-DEACETYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-18 -10-DEACETYLBACCATIN-III InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-18 -10-DEACETYLBACCATIN-III InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-18 -10-DEOXYSARPAGINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3CO C19H22N2O 0 Marvin 26.1 7 2026-09-18 -10-DEOXYSARPAGINE InChI InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H22N2O 0 Marvin 26.1 7 2026-09-18 -10-DEOXYSARPAGINE InChIKey VXTDUGOBAOLMED-PQKPIAESSA-N Marvin 26.1 7 2026-09-18 -10-DESACETYLTAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-18 -10-DESACETYLTAXUYUNNANIN-C InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-18 -10-DESACETYLTAXUYUNNANIN-C InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-18 -10-FORMYL-DIHYDROFOLATE-GLU-N SMILE NC1=NC2=C(N=C(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H19N7O6 -1 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -12-DEHYDRORETICULINIUM SMILE COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -12-DEHYDRORETICULINIUM InChI InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -12-DEHYDRORETICULINIUM InChIKey ZALYXKJOOUDZCC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -12-DEHYDROTETRACYCLINE SMILE C[NH+](C)[C@H]1[C@@H]2CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O8 0 Marvin 26.1 7 2026-09-18 -12-DEHYDROTETRACYCLINE InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1 C22H22N2O8 0 Marvin 26.1 7 2026-09-18 -12-DEHYDROTETRACYCLINE InChIKey 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Marvin 26.1 7 2026-09-18 -12-DIHYDROVOMILENINE SMILE C\C=C1\[C@@H](O)N2[C@H]3CC45[C@@H](Nc6ccccc46)[C@@H]2C[C@H]1C3[C@H]5OC(C)=O C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -12-DIHYDROVOMILENINE InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-20,22,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,18+,19-,20-,21?/m1/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -12-DIHYDROVOMILENINE InChIKey DRMGJVPVCAJMDJ-UYSDZIPHSA-N Marvin 26.1 7 2026-09-18 -12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN SMILE CC1=CC=CC(O)C1(O)C([O-])=O C8H9O4 -1 Marvin 26.1 7 2026-09-18 -12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN InChI InChI=1S/C8H10O4/c1-5-3-2-4-6(9)8(5,12)7(10)11/h2-4,6,9,12H,1H3,(H,10,11)/p-1 C8H9O4 -1 Marvin 26.1 7 2026-09-18 -12-DIHYDROXY-6-METHYLCYCLOHEXA-35-DIEN InChIKey LHEBXDITPBTHSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -12-DIHYDROXYDIBENZOTHIOPHENE SMILE Oc1ccc2sc3ccccc3c2c1O C12H8O2S 0 Marvin 26.1 7 2026-09-18 -12-DIHYDROXYDIBENZOTHIOPHENE 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[O-]C(=O)[C@H]([*])NC(=O)CC1CCC(=O)C1C\C=C/CC=O C14H17NO5 -1 Marvin 26.1 7 2026-09-18 -12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 -12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-18 -12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-18 -1235-TETRAHYDROXYBENZENE SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-18 -1235-TETRAHYDROXYBENZENE InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -15-ANHYDRO-D-GLUCITOL InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -15-ANHYDRO-D-GLUCITOL InChIKey MPCAJMNYNOGXPB-SLPGGIOYSA-N Marvin 26.1 7 2026-09-18 -15-DIDEOXY-15-IMINO-D-GALACTITOL SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -15-DIDEOXY-15-IMINO-D-GALACTITOL InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5+,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -15-DIDEOXY-15-IMINO-D-GALACTITOL InChIKey LXBIFEVIBLOUGU-DPYQTVNSSA-O Marvin 26.1 7 2026-09-18 -15-E-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C/C1=N/C(=C\c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -15-HEPE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -15-HEPE InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -15-HEPE InChIKey WLKCSMCLEKGITB-XWJJKCKWSA-M Marvin 26.1 7 2026-09-18 -15-HETE SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -15-HETE InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 -15-HETE InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-18 -15-HETrE SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -15-HETrE InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 -15-HETrE InChIKey IUKXMNDGTWTNTP-RHDCIPCHSA-M Marvin 26.1 7 2026-09-18 -15-HPETE SMILE CCCCCC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -15-HPETE InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -15-HPETE InChIKey BFWYTORDSFIVKP-USWFWKISSA-M Marvin 26.1 7 2026-09-18 -15-HpEPE SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -15-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -15-HpEPE InChIKey FPMFSFWYWZLDKP-XWJJKCKWSA-M Marvin 26.1 7 2026-09-18 -15-Methyl-3-Oxohexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -15-Methyl-Hexadec-2-enoyl-ACPs SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO SMILE CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChIKey YGJTUEISKATQSM-USWFWKISSA-M Marvin 26.1 7 2026-09-18 -15-Z-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -1516-DIHYDROBILIVERDIN SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -1516-DIHYDROBILIVERDIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -1516-DIHYDROBILIVERDIN InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-18 -16-17-DIDEHYDROPROGESTERONE SMILE CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 -16-17-DIDEHYDROPROGESTERONE InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 -16-17-DIDEHYDROPROGESTERONE InChIKey VRRHHTISESGZFN-RKFFNLMFSA-N Marvin 26.1 7 2026-09-18 -16-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -16-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -16-ALPHA-HYDROXYPROGESTERONE InChIKey LOVNYFVWYTXDRE-RMWFXKKMSA-N Marvin 26.1 7 2026-09-18 -16-ALPHA-HYDROXYSTEROID SMILE CC12C[C@H](O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H32O2 0 Marvin 26.1 7 2026-09-18 -16-ALPHA-HYDROXYSTEROID InChI 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InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 -16-EPIVELLOSIMINE InChIKey MHASSCPGKAMILD-JNPAWNQGSA-N Marvin 26.1 7 2026-09-18 -16-HDoHE SMILE CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HDoHE InChIKey CSXQXWHAGLIFIH-VUARBJEWSA-M Marvin 26.1 7 2026-09-18 -16-HETE SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HETE InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HETE InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-18 -16-HYDROXYPALMITATE SMILE OCCCCCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HYDROXYPALMITATE InChI InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 -16-HYDROXYPALMITATE InChIKey UGAGPNKCDRTDHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -16-HYDROXYTABERSONINE SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -16-HYDROXYTABERSONINE InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -16-HYDROXYTABERSONINE InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-18 -16-Methyl-pentahydroxytricos-2-4-6-12-tetraenoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H64N3O14PS 0 Marvin 26.1 7 2026-09-18 -16-OXOSTEROID SMILE CC12CC(=O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-18 -16-OXOSTEROID InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3 C19H30O2 0 Marvin 26.1 7 2026-09-18 -16-OXOSTEROID InChIKey WDSIJVKJXHSMCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -16-a-D-Man-16-a-D-Man-Oligosac SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 -16-alpha-D-Mannosyloligosaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 -16S-rRNA-2-O-methylcytidine1402 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-2-O-methylcytidine1409 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-5-O-methylcytosine1407 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-5-O-methylcytosine967 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-7-methylguanine1405 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 -16S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -16S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N1-methyladenine1408 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -16S-rRNA-N2-methylguanine1207 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N2-methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N2-methylguanine966 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N2methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N3-MethylUs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N3-methyluracil1498 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N4-methylcytidine1402 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N6-dimethyladenine1518-1519 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-N7-methylguanine527 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 -16S-rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-adenine1408 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -16S-rRNA-adenine1518-adenine1519 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-cytidine1402 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-cytidine1409 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-cytosine1407 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-cytosine967 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine-1207 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine-1405 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine-1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine-527 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine-966 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-guanine1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-pseudouridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-uracil1498 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-uridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -16S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -17-18-DiHETE SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -17-18-DiHETE InChI InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O4 -1 Marvin 26.1 7 2026-09-18 -17-18-DiHETE InChIKey XYDVGNAQQFWZEF-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 -17-4-hydroxyphenylheptadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -17-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-18 -17-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -17-ALPHA-HYDROXYPROGESTERONE InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N Marvin 26.1 7 2026-09-18 -17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-18 -17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-18 -17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-18 -17-Alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@H]2O C19H32O 0 Marvin 26.1 7 2026-09-18 -17-Alpha-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m1/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 -17-Alpha-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-BBKYASGISA-N Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChIKey NVKAWKQGWWIWPM-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXYANDROSTAN-3-ONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXYANDROSTAN-3-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -17-BETA-HYDROXYANDROSTAN-3-ONE InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-18 -17-DIAMINOHEPTANE SMILE [NH3+]CCCCCCC[NH3+] C7H20N2 2 Marvin 26.1 7 2026-09-18 -17-DIAMINOHEPTANE InChI InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2/p+2 C7H20N2 2 Marvin 26.1 7 2026-09-18 -17-DIAMINOHEPTANE InChIKey PWSKHLMYTZNYKO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -17-HDoHE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -17-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -17-HDoHE InChIKey SWTYBBUBEPPYCX-VIIQGJSXSA-M Marvin 26.1 7 2026-09-18 -17-HETE SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -17-HETE InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -17-HETE InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 -17-O-ACETYLNORAJMALINE SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@@H](Nc6ccccc46)[C@@H]2C[C@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -17-O-ACETYLNORAJMALINE InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,18-,19+,20+,21?/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -17-O-ACETYLNORAJMALINE InChIKey VAOXSMUPPRUEKF-ZXDSMUBISA-N Marvin 26.1 7 2026-09-18 -17-O-DEACETYLVINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 -17-O-DEACETYLVINDOLINE InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-18 -17-O-DEACETYLVINDOLINE InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-18 -17-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@@H]2O C19H32O 0 Marvin 26.1 7 2026-09-18 -17-beta-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-18 -17-beta-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-HNLWTILRSA-N Marvin 26.1 7 2026-09-18 -17a-hydroxy-C21-steroids SMILE CC(=O)C1(O)CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33O2 0 Marvin 26.1 7 2026-09-18 -18-2-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 -18-2-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 -18-3-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 -18-3-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 -18-DIAMINOOCTANE SMILE [NH3+]CCCCCCCC[NH3+] C8H22N2 2 Marvin 26.1 7 2026-09-18 -18-DIAMINOOCTANE InChI InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2 C8H22N2 2 Marvin 26.1 7 2026-09-18 -18-DIAMINOOCTANE InChIKey PWGJDPKCLMLPJW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -18-HEPE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -18-HEPE InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -18-HEPE InChIKey LRWYBGFSVUBWMO-UXNZXXPISA-M Marvin 26.1 7 2026-09-18 -18-HETE SMILE CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -18-HETE InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -18-HETE InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-18 -18-HYDROXYCORTICOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 2026-09-18 -18-HYDROXYCORTICOSTERONE InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -18-HYDROXYCORTICOSTERONE InChIKey HFSXHZZDNDGLQN-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 -18-HYDROXYOLEATE SMILE OCCCCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -18-HYDROXYOLEATE InChI InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1- C18H33O3 -1 Marvin 26.1 7 2026-09-18 -18-HYDROXYOLEATE InChIKey LQUHZVLTTWMBTO-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -18-OXOOLEATE SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCC=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -18-OXOOLEATE InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1/b2-1- C18H31O3 -1 Marvin 26.1 7 2026-09-18 -18-OXOOLEATE InChIKey SNOSCANYFCXCGY-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -18S-N1mN3acp-pseudoU SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-N1-methylpseudouridine SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-N1-methylpseudouridine-1191 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-N6-dimethyladenine1779-1780 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-adenine1779-adenine1780 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-pseudouridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-uridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -18s-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -19-4-hydroxyphenyl-nonadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PS 0 Marvin 26.1 7 2026-09-18 -19-HEPE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -19-HEPE InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -19-HEPE InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-18 -19-HETE SMILE CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -19-HETE InChI InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -19-HETE InChIKey XFUXZHQUWPFWPR-TWVHMNNTSA-M Marvin 26.1 7 2026-09-18 -19-HETrE SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -19-HETrE InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 -19-HETrE InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-18 -19-HYDROXYTESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -19-HYDROXYTESTOSTERONE InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -19-HYDROXYTESTOSTERONE InChIKey YLTCTXBDDHSLCS-KOUJMVCDSA-N Marvin 26.1 7 2026-09-18 -19-OXO-TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-18 -19-OXO-TESTOSTERONE InChI InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -19-OXO-TESTOSTERONE InChIKey TXNCGXATKOMEQC-KOUJMVCDSA-N Marvin 26.1 7 2026-09-18 -1F2INDANONE SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -1F2INDANONE InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -1F2INDANONE InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -1OXO2YLIDENE SMILE O\C(=C/C=C1/Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -1OXO2YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 -1OXO2YLIDENE InChIKey MZXLUQGYWMMWCS-WFMPKDELSA-M Marvin 26.1 7 2026-09-18 -1R2S-EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -1R2S-EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -1R2S-EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-18 -1iNisup6sup-ethenoadenine-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1ncn1ccnc21 C12H11N5O9P2 -2 Marvin 26.1 7 2026-09-18 -2-2-HYDROXYACYLSPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)C(O)[*] C20H38NO4 0 Marvin 26.1 7 2026-09-18 -2-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 -2-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 -2-2-METHYLTHIOETHYLMALIC-ACID InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C54H89N6O37 1 Marvin 26.1 7 2026-09-18 -2-3-4-Saturated-L-Phosphatidates SMILE [O-]P([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*] C11H17O8P -2 Marvin 26.1 7 2026-09-18 -2-3-Butanediols SMILE CC(O)C(C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 -2-3-Butanediols InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -2-3-Butanediols InChIKey OWBTYPJTUOEWEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE SMILE [NH3+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C10H16N4O3 2 Marvin 26.1 7 2026-09-18 -2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3 2 Marvin 26.1 7 2026-09-18 -2-3-DAP-SulM SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C[NH3+] C17H33N5O9PS 1 Marvin 26.1 7 2026-09-18 -2-3-DIHYDRODIPICOLINATE SMILE [O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-3-DIHYDRODIPICOLINATE InChI InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C7H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-3-DIHYDRODIPICOLINATE InChIKey UWOCFOFVIBZJGH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYBENZOATE SMILE Oc1cccc(C([O-])=O)c1O C7H5O4 -1 Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYBENZOATE InChIKey GLDQAMYCGOIJDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -2-3-DIHYDROXYPHENYL-PROPIONATE InChIKey QZDSXQJWBGMRLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-3-dihydroxypropane-1-sulfonate SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 -2-3-dihydroxypropane-1-sulfonate InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 -2-3-dihydroxypropane-1-sulfonate InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-4-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42 1 Marvin 26.1 7 2026-09-18 -2-5-DIHYDROXYPYRIDINE SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 -2-5-DIHYDROXYPYRIDINE InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -2-5-DIHYDROXYPYRIDINE InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-5-Diketopiperazines SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 -2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 -2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-18 -2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChIKey NFWZJXFBUKDGOX-HWCXJHOSSA-H Marvin 26.1 7 2026-09-18 -2-ACETAMIDOFLUORENE SMILE CC([O-])=[NH+]c1ccc-2c(Cc3ccccc-23)c1 C15H13NO 0 Marvin 26.1 7 2026-09-18 -2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C15H13NO 0 Marvin 26.1 7 2026-09-18 -2-ACETAMIDOFLUORENE InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-ACETO-2-HYDROXY-BUTYRATE SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -2-ACETO-2-HYDROXY-BUTYRATE InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -2-ACETO-2-HYDROXY-BUTYRATE InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -2-ACETO-LACTATE SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -2-ACETO-LACTATE InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -2-ACETO-LACTATE InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -2-ACYL-GPE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 -2-AEP-Glycoconjugates SMILE [NH3+]CCP([O-])(=O)O[*] C2H7NO3P 0 Marvin 26.1 7 2026-09-18 -2-ALPHA-HYDROXYETHYL-THPP SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -2-ALPHA-HYDROXYETHYL-THPP InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-18 -2-ALPHA-HYDROXYETHYL-THPP InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-ALPHA-LACTYL-THPP SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc(CC(O)C([O-])=O)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-18 -2-ALPHA-LACTYL-THPP InChI InChI=1S/C15H22N4O10P2S/c1-8-12(3-4-28-31(26,27)29-30(23,24)25)32-13(5-11(20)15(21)22)19(8)7-10-6-17-9(2)18-14(10)16/h6,11,20H,3-5,7H2,1-2H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p-2 C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-18 -2-ALPHA-LACTYL-THPP InChIKey PBCKWCANTYUPCE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI SMILE [NH3+]\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1+,5-4+ C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChIKey KACPVQQHDVBVFC-PMRVSPHWSA-M Marvin 26.1 7 2026-09-18 -2-AMINO-3-KETOADIPATE SMILE [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O C6H8NO5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-3-KETOADIPATE InChI InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C6H8NO5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-3-KETOADIPATE InChIKey HXWZRYKURKEOSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -2-AMINO-4-CARBOXYPYRIMIDINE SMILE [O-]C(=O)C1=NC(=[NH2+])NC=C1 C5H5N3O2 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-CARBOXYPYRIMIDINE InChI InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) C5H5N3O2 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-CARBOXYPYRIMIDINE InChIKey GKFPFLBDQJVJIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINO-4-HYDROXYPTERIDINE SMILE Nc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H3N5O 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-4-ALPHA-HYDROXY- SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-6-123-TRIHYDROXYPROP SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-PENTOATE SMILE CC(=O)CC([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-PENTOATE InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINO-4-OXO-PENTOATE InChIKey QUCHWTCTBHQQDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINO-47-DIHYDROXYPTERIDINE SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-18 -2-AMINO-47-DIHYDROXYPTERIDINE InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-18 -2-AMINO-47-DIHYDROXYPTERIDINE InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 -2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-18 -2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-DIHYDROXYPTERIDINE SMILE CC(=O)C(=O)C1=NC2=C([N-]C(=[NH2+])N=C2[O-])N(O)C1O C9H8N5O5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChI InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,16,17)/p-1 C9H8N5O5 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChIKey KVNCRIJPZGYHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-TRIPHOSPHATE SMILE OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-TRIPHOSPHATE InChI InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)/p-4 C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-18 -2-AMINO-ETCETERA-TRIPHOSPHATE InChIKey LANZWJSPZAYYNO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -2-AMINO-MUCONATE SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-MUCONATE InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -2-AMINO-MUCONATE InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 -2-AMINOACRYLATE SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 -2-AMINOACRYLATE InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 -2-AMINOACRYLATE InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-AMINOBENZENESULFONATE SMILE Nc1ccccc1S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -2-AMINOBENZENESULFONATE InChI InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -2-AMINOBENZENESULFONATE InChIKey ZMCHBSMFKQYNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-AMINOBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 -2-AMINOBENZOYL-COA InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-18 -2-AMINOBENZOYL-COA InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -2-AMINOMALONATE-SEMIALDEHYDE SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINOMALONATE-SEMIALDEHYDE InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINOMALONATE-SEMIALDEHYDE InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -2-AMINOMUCONATE_SEMIALDEHYDE SMILE [NH3+]\C(=C/C=C/C=O)C([O-])=O C6H7NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINOMUCONATE_SEMIALDEHYDE InChI InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3- C6H7NO3 0 Marvin 26.1 7 2026-09-18 -2-AMINOMUCONATE_SEMIALDEHYDE InChIKey QCGTZPZKJPTAEP-WFTYEQLWSA-N Marvin 26.1 7 2026-09-18 -2-AMINOPHENOL SMILE Nc1ccccc1O C6H7NO 0 Marvin 26.1 7 2026-09-18 -2-AMINOPHENOL InChI InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 -2-AMINOPHENOL InChIKey CDAWCLOXVUBKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-ARYL-2-METHYLMALONATE SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4 -1 Marvin 26.1 7 2026-09-18 -2-ARYLPROPIONATE SMILE CC([*])C(O)=O C3H5O2 0 Marvin 26.1 7 2026-09-18 -2-Acyl-1-lysophosphatidylinositols SMILE OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C10H17O12P -1 Marvin 26.1 7 2026-09-18 -2-Acyl-glycero-3-phosphoethanolamine SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 -2-Acyl-sn-glycerol-3-phosphates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -2-Acylglycero-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -2-Alkyl-3-hydroxy-fatty-acids SMILE O[C@@H]([*])[C@@H]([*])C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 -2-Alkyl-Dinitrophenol-Derivatives SMILE [O-]c1c(C[*])cc(cc1[N+]([O-])=O)[N+]([O-])=O C7H4N2O5 -1 Marvin 26.1 7 2026-09-18 -2-Amino-3-sulfanylprop-2-enoate-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\N)=C/S C17H29N4O9PS2 0 Marvin 26.1 7 2026-09-18 -2-Amino-4OH-Hexamino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO)c1 C27H45N5O14PS 1 Marvin 26.1 7 2026-09-18 -2-Amino-4OH-Hexamino-P-benzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H](CO)OP([O-])([O-])=O)c1 C27H44N5O17P2S -1 Marvin 26.1 7 2026-09-18 -2-Aminoadipyl-LYS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 -2-Aminobutyrate SMILE CCC([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -2-Aminobutyrate InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -2-Aminobutyrate InChIKey QWCKQJZIFLGMSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Aminodecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H46N4O9PS 1 Marvin 26.1 7 2026-09-18 -2-Aminoprop-2-Enoyl-Protein SMILE NC(=C)C([*])=O C3H4NO 0 Marvin 26.1 7 2026-09-18 -2-Arachidonoyl-Phosphatidylinositols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C30H45O19P3 -5 Marvin 26.1 7 2026-09-18 -2-Arylethylamines SMILE [NH3+]CC[*] C2H7N 1 Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH SMILE OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChIKey PLJAVYDLNJODGD-VMQOHUEUSA-L Marvin 26.1 7 2026-09-18 -2-BROMOETHYLAMINE SMILE [NH3+]CCBr C2H7BrN 1 Marvin 26.1 7 2026-09-18 -2-BROMOETHYLAMINE InChI InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2/p+1 C2H7BrN 1 Marvin 26.1 7 2026-09-18 -2-BROMOETHYLAMINE InChIKey IZQAUUVBKYXMET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -2-BROMOPORPHOBILINOGEN SMILE [NH3+]Cc1[nH]c(Br)c(CCC([O-])=O)c1CC([O-])=O C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-18 -2-BROMOPORPHOBILINOGEN InChI InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)/p-1 C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-18 -2-BROMOPORPHOBILINOGEN InChIKey KBACDURQNLFTOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-BUTYNE-14-DIOL SMILE OCC#CCO C4H6O2 0 Marvin 26.1 7 2026-09-18 -2-BUTYNE-14-DIOL InChI InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 C4H6O2 0 Marvin 26.1 7 2026-09-18 -2-BUTYNE-14-DIOL InChIKey DLDJFQGPPSQZKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Benzopyrans SMILE [*]C1OC([*])c2c([*])c([*])c([*])c([*])c2C1[*] C9H3O 0 Marvin 26.1 7 2026-09-18 -2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-18 -2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-18 -2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL InChIKey XONDRGRALZTVKD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6+/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChIKey UJTMIRNFEXKGMS-KODRXGBYSA-K Marvin 26.1 7 2026-09-18 -2-CARBOXYMUCONATE SMILE [O-]C(=O)\C=C\C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-18 -2-CARBOXYMUCONATE InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1+ C7H3O6 -3 Marvin 26.1 7 2026-09-18 -2-CARBOXYMUCONATE InChIKey SLUDRBHRUDRZJZ-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 -2-CH2-GLUTARATE SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -2-CH2-GLUTARATE InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -2-CH2-GLUTARATE InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-CHLOROETHANOL SMILE OCCCl C2H5ClO 0 Marvin 26.1 7 2026-09-18 -2-CHLOROETHANOL InChI InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 C2H5ClO 0 Marvin 26.1 7 2026-09-18 -2-CHLOROETHANOL InChIKey SZIFAVKTNFCBPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-CHLOROETHYLAMINE SMILE [NH3+]CCCl C2H7ClN 1 Marvin 26.1 7 2026-09-18 -2-CHLOROETHYLAMINE InChI InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2/p+1 C2H7ClN 1 Marvin 26.1 7 2026-09-18 -2-CHLOROETHYLAMINE InChIKey VKPPFDPXZWFDFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -2-CHLOROMALEYLACETATE SMILE [O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -2-CHLOROMALEYLACETATE InChI InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -2-CHLOROMALEYLACETATE InChIKey QOHGUQUQCPIROQ-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 -2-CIS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-18 -2-CIS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-18 -2-CIS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-18 -2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE SMILE [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChIKey WGZZDRVKIXVYEI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -2-CL-MUCONATE SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -2-CL-MUCONATE InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-18 -2-CL-MUCONATE InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-18 -2-COUMARATE SMILE Oc1ccccc1\C=C\C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 -2-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 -2-COUMARATE InChIKey PMOWTIHVNWZYFI-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -2-Carboxy-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC[*])C([O-])=O C26H37N7O19P3S -4 Marvin 26.1 7 2026-09-18 -2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 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-2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- SMILE O\C(=C\C=C\C(=O)c1ccccc1C([O-])=O)C([O-])=O C13H8O6 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- InChI InChI=1S/C13H10O6/c14-10(6-3-7-11(15)13(18)19)8-4-1-2-5-9(8)12(16)17/h1-7,15H,(H,16,17)(H,18,19)/p-2/b6-3+,11-7+ C13H8O6 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXY-6-2-CARBOXYPHENYL-6-OXO-24- InChIKey LROHOEZLJWAKQY-ACIWFXKJSA-L Marvin 26.1 7 2026-09-18 -2-HYDROXY-CHOLESTEROL SMILE CC(C)CCCC(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -2-HYDROXY-CHOLESTEROL InChI InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -2-HYDROXY-CHOLESTEROL InChIKey MCKLJFJEQRYRQT-APGJSSKUSA-N Marvin 26.1 7 2026-09-18 -2-HYDROXY-ESTRADIOL SMILE CC12CCC3C(CCc4cc(O)c(O)cc34)C1CCC2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -2-HYDROXY-ESTRADIOL InChI InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3 C18H24O3 0 Marvin 26.1 7 2026-09-18 -2-HYDROXY-ESTRADIOL InChIKey DILDHNKDVHLEQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-HYDROXYCYCLOHEXAN-1-ONE SMILE OC1CCCCC1=O C6H10O2 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYCYCLOHEXAN-1-ONE InChI InChI=1S/C6H10O2/c7-5-3-1-2-4-6(5)8/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYCYCLOHEXAN-1-ONE InChIKey ODZTXUXIYGJLMC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-HYDROXYDAIDZEIN SMILE Oc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYDAIDZEIN InChI InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYDAIDZEIN InChIKey ZCTNPCRBEWXCGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE SMILE Nc1nc(O)nc2n(cnc12)C1CC(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChIKey UOACBPRDWRDEHJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -2-HYDROXYFORMONONETIN SMILE COc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYFORMONONETIN InChI InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYFORMONONETIN InChIKey XKHHKXCBFHUOHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARIC_ACID SMILE OC(CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARIC_ACID InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARIC_ACID InChIKey HWXBTNAVRSUOJR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARYL-COA InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -2-HYDROXYGLUTARYL-COA InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-18 -2-HYDROXYISOFLAVANONE SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYISOFLAVANONE InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYISOFLAVANONE InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE SMILE C\C([O-])=N\C=C(\C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3/b5-2- C8H8NO6 -3 Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChIKey BHXUWJPOOLFBAP-DJWKRKHSSA-K Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-4-OXOBUTANOATE SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-4-OXOBUTANOATE InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -2-HYDROXYMETHYL-4-OXOBUTANOATE InChIKey QZXWGGGNYORFOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-HYDROXYPHYTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-HYDROXYPHYTANOYL-COA InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-HYDROXYPHYTANOYL-COA InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-18 -2-HYDROXYPYRIDINE SMILE Oc1ccccn1 C5H5NO 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYPYRIDINE InChI InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) C5H5NO 0 Marvin 26.1 7 2026-09-18 -2-HYDROXYPYRIDINE InChIKey UBQKCCHYAOITMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-HYDROXYSUCCINAMATE SMILE OC(CC([O-])=N)C([O-])=O C4H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXYSUCCINAMATE InChI InChI=1S/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-2 C4H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-HYDROXYSUCCINAMATE InChIKey RTTYFXMXRFYCHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-Halobenzoate SMILE [O-]C(=O)c1ccccc1[*] C7H4O2 -1 Marvin 26.1 7 2026-09-18 -2-Hexadecenoyl-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-Hexadecenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-Hydroxy-2-methylbutyronitriles SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -2-Hydroxy-2-methylbutyronitriles InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3 C5H9NO 0 Marvin 26.1 7 2026-09-18 -2-Hydroxy-2-methylbutyronitriles InChIKey VMEHOTODTPXCKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Hydroxy-Fatty-Acids SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -2-Hydroxy-carboxylates SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -2-Hydroxyflavanones SMILE Oc1cc(O)c2C(=O)C([*])C(O)(Oc2c1)c1c([*])c([*])c([*])c([*])c1[*] C15H6O5 0 Marvin 26.1 7 2026-09-18 -2-Hydroxyglutaryl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 -2-Hydroxyglutaryl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 -2-Hydroxyglutaryl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Hydroxyisoflavones SMILE Oc1c([*])c([*])c([*])c([*])c1C1=C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15HO3 0 Marvin 26.1 7 2026-09-18 -2-IODOPHENOL SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-18 -2-IODOPHENOL InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-18 -2-IODOPHENOL InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-IODOPHENOL-METHYL-ETHER SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-18 -2-IODOPHENOL-METHYL-ETHER InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-18 -2-IODOPHENOL-METHYL-ETHER InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-6-P-GLUCONATE SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-6-P-GLUCONATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-6-P-GLUCONATE InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 -2-KETO-3-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-18 -2-KETO-3-METHYL-VALERATE SMILE CC[C@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2-KETO-3-METHYL-VALERATE InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2-KETO-3-METHYL-VALERATE InChIKey JVQYSWDUAOAHFM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -2-KETO-4-HYDROXY-5-AMINO-VALERATE SMILE [NH3+]CC(O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -2-KETO-4-HYDROXY-5-AMINO-VALERATE InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10) C5H9NO4 0 Marvin 26.1 7 2026-09-18 -2-KETO-4-HYDROXY-5-AMINO-VALERATE InChIKey ICMJZHFYQVZYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-KETO-6-ACETAMIDOCAPROATE SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -2-KETO-6-ACETAMIDOCAPROATE InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -2-KETO-6-ACETAMIDOCAPROATE InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-KETO-6-AMINO-CAPROATE SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -2-KETO-6-AMINO-CAPROATE InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 -2-KETO-6-AMINO-CAPROATE InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-KETO-GLUTARAMATE SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-KETO-GLUTARAMATE InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-18 -2-KETO-GLUTARAMATE InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-KETO-ISOVALERATE SMILE CC(C)C(=O)C([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-18 -2-KETO-ISOVALERATE InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 -2-KETO-ISOVALERATE InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-KETO-L-GULONOLACTONE SMILE OCC(O)C1OC(=O)C(=O)C1O C6H8O6 0 Marvin 26.1 7 2026-09-18 -2-KETO-L-GULONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2 C6H8O6 0 Marvin 26.1 7 2026-09-18 -2-KETO-L-GULONOLACTONE InChIKey KRGQEOSDQHTZMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-KETOGLUTARATE SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-18 -2-KETOGLUTARATE InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-18 -2-KETOGLUTARATE InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-LYSOPHOSPHATIDYLETHANOLAMINES SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7P 0 Marvin 26.1 7 2026-09-18 -2-Lyso-N-Acyl-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)OCCNC([*])=O C8H13NO7P -1 Marvin 26.1 7 2026-09-18 -2-Lyso-N-Arachidonoyl-Plasmalogens SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C27H44NO7P -1 Marvin 26.1 7 2026-09-18 -2-Lyso-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 -2-Lyso-Plasmanyl-Phospholipids SMILE O[C@H](COC[*])COP([O-])(=O)O[*] C4H8O6P -1 Marvin 26.1 7 2026-09-18 -2-Lyso-phospholipids SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 -2-Lysophosphatidylcholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7P 0 Marvin 26.1 7 2026-09-18 -2-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)COC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 -2-Lysoplasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6P 0 Marvin 26.1 7 2026-09-18 -2-MERCAPTOETHANOL SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-18 -2-MERCAPTOETHANOL InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-18 -2-MERCAPTOETHANOL InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-METHOXY-ESTRADIOL-17B SMILE COc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-18 -2-METHOXY-ESTRADIOL-17B InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -2-METHOXY-ESTRADIOL-17B InChIKey CQOQDQWUFQDJMK-WRWXEFHESA-N Marvin 26.1 7 2026-09-18 -2-METHOXYETHANOL SMILE COCCO C3H8O2 0 Marvin 26.1 7 2026-09-18 -2-METHOXYETHANOL InChI InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 -2-METHOXYETHANOL InChIKey XNWFRZJHXBZDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-METHOXYETHYLAMINE SMILE COCC[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-18 -2-METHOXYETHYLAMINE InChI InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -2-METHOXYETHYLAMINE InChIKey ASUDFOJKTJLAIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -2-METHYL-3-HYDROXY-BUTYRYL-COA SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-3-HYDROXY-BUTYRYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-3-HYDROXY-BUTYRYL-COA InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-18 -2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-18 -2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H46O2 0 Marvin 26.1 7 2026-09-18 -2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 -2-METHYL-6-SOLANYL-14-BENZOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 -2-METHYL-6-SOLANYL-14-BENZOQUINONE InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 -2-METHYL-6-SOLANYL-14-BENZOQUINONE InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -2-METHYL-ACETO-ACETYL-COA SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-ACETO-ACETYL-COA InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-ACETO-ACETYL-COA InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-18 -2-METHYL-BUTYRYL-COA SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-BUTYRYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -2-METHYL-BUTYRYL-COA InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-18 -2-METHYL-L-SERINE SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -2-METHYL-L-SERINE InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -2-METHYL-L-SERINE InChIKey CDUUKBXTEOFITR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -2-METHYLMALEATE SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -2-METHYLMALEATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-18 -2-METHYLMALEATE InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-O-METHYLOXIME SMILE CO\N=C\C(C)C C5H11NO 0 Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-O-METHYLOXIME InChI InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+ C5H11NO 0 Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-O-METHYLOXIME InChIKey BWDHKWDASNPZLC-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-OXIME SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-OXIME InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-18 -2-METHYLPROPANAL-OXIME InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37- SMILE CSc1nc(NCC=C(C)C)c2ncn([*])c2n1 C11H14N5S 0 Marvin 26.1 7 2026-09-18 -2-MT-N6-L-THR-carbamoyladenine37-tRNAs SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c2n1 C16H19N6O14P2S -3 Marvin 26.1 7 2026-09-18 -2-Me-Branched-234-Sat-FA SMILE CC(CC[*])C([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 -2-Me-Branched-234-Sat-FALD SMILE CC(CC[*])C=O C5H9O 0 Marvin 26.1 7 2026-09-18 -2-Me-Branched-234-Sat-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 -2-Methoxy-6-Polyprenyl-14-Benzoquinols SMILE COc1cc(O)cc(C\C=C(/C)C[*])c1O C12H15O3 0 Marvin 26.1 7 2026-09-18 -2-Methoxy-6-polyprenyl-phenols SMILE COc1cccc(C\C=C(/C)C[*])c1O C12H15O2 0 Marvin 26.1 7 2026-09-18 -2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -2-Methylcyclopropane-1-carboxyl-CurA-ACPI-Domain SMILE C[C@H]1C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C46H76N5O32 1 Marvin 26.1 7 2026-09-18 -2-NITROTOLUENE SMILE Cc1ccccc1[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 -2-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 -2-NITROTOLUENE InChIKey PLAZTCDQAHEYBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-NUCLEOTIDYLGENTAMICIN SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H]([*])[C@H]([*])[C@H]2[*])[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H]1O[C@H]1OC[C@@H]([*])[C@H]([*])[C@H]1O C22H34N2O11P 1 Marvin 26.1 7 2026-09-18 -2-O-ALPHA-MANNOSYL-D-GLYCERATE SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-18 -2-O-ALPHA-MANNOSYL-D-GLYCERATE InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-18 -2-O-ALPHA-MANNOSYL-D-GLYCERATE InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-18 -2-O-CAFFEOYLGLUCARATE SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-18 -2-O-CAFFEOYLGLUCARATE InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-18 -2-O-CAFFEOYLGLUCARATE InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-18 -2-O-MeCytidine4-tRNAGLY-GCC SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-MeGuan-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methylcytidine-32-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methylcytidine-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methylguanosine18 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methyluridine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methyluridine32-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -2-O-Methyluridine44-tRNASer SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -2-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3OC(C)=O)C([O-])=O)[C@H](O)[C@H]2OC(C)=O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23 -2 Marvin 26.1 7 2026-09-18 -2-O-methyl-Nuc-5P SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C6H10O7P -2 Marvin 26.1 7 2026-09-18 -2-O-methylcytidine-56-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-methylguanosine-2922-in-27S-pre-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -2-O-methyluridine2479-in-23S-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-HYDROXYPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-HYDROXYPHENOL InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-HYDROXYPHENOL InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-METHOXYPHENOL SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-METHOXYPHENOL InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYL-6-METHOXYPHENOL InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 -2-OCTAPRENYLPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYLPHENOL InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-18 -2-OCTAPRENYLPHENOL InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-18 -2-OH-3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 -2-OH-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-OH-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-OH-4-IPCH-1-carboxyl-CoA InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-18 -2-OH-Ornithine-Lipids SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C(O)[*])C([O-])=O C11H18N2O6 0 Marvin 26.1 7 2026-09-18 -2-OH-beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1O C23H33N4O12PS 0 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETIC-ACID SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETIC-ACID InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-ASP SMILE [O-]C(=O)C[C@H](N=C([O-])CC1C([O-])=[NH+]c2ccccc12)C([O-])=O C14H11N2O6 -3 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-3/t8?,10-/m0/s1 C14H11N2O6 -3 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-ASP InChIKey SDOOMIWSQMGJCL-HTLJXXAVSA-K Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-HEXOSE SMILE OCC1O[C@@H](OC(=O)CC2C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H19NO8 0 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-HEXOSE InChI InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23)/t8?,10?,12?,13?,14?,16-/m0/s1 C16H19NO8 0 Marvin 26.1 7 2026-09-18 -2-OXINDOLE-3-ACETYL-HEXOSE InChIKey MLVJTFNIARPUAO-NTFJDHGLSA-N Marvin 26.1 7 2026-09-18 -2-OXO-5-METHYLTHIOPENTANOIC-ACID SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 -2-OXO-5-METHYLTHIOPENTANOIC-ACID InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 -2-OXO-5-METHYLTHIOPENTANOIC-ACID InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOALDEHYDE SMILE [*]C(=O)C=O C2HO2 0 Marvin 26.1 7 2026-09-18 -2-OXOBUT-3-ENANOATE SMILE [O-]C(=O)C(=O)C=C C4H3O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOBUT-3-ENANOATE InChI InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1 C4H3O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOBUT-3-ENANOATE InChIKey DGUBLKUCHAAUFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOBUTANOATE SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOBUTANOATE InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOBUTANOATE InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOHEXANOATE SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOHEXANOATE InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOPROPYL-COM SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 -2-OXOPROPYL-COM InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-18 -2-OXOPROPYL-COM InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOSTEARATE SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOSTEARATE InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -2-OXOSTEARATE InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-OXOSUCCINAMATE SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -2-OXOSUCCINAMATE InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-18 -2-OXOSUCCINAMATE InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2-OXYPHYTANATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 -2-OXYPHYTANATE InChI InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/t16-,17-,18+/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 -2-OXYPHYTANATE InChIKey CQJGVSCAFSXDSB-KURKYZTESA-M Marvin 26.1 7 2026-09-18 -2-Octenoyl-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-Octenoyl-TYPE-I-FAS-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-Oxo-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-Oxo-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -2-Oxo-4-IPCH-1-carboxyl-CoA InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-18 -2-Oxo-Acids SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 -2-Oxo-carboxylates SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 -2-PG SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 -2-PG InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 -2-PG InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -2-PHENYL-2-1-PIPERDINYLPROPANE SMILE CC(C)([NH+]1CCCCC1)c1ccccc1 C14H22N 1 Marvin 26.1 7 2026-09-18 -2-PHENYL-2-1-PIPERDINYLPROPANE InChI InChI=1S/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1 C14H22N 1 Marvin 26.1 7 2026-09-18 -2-PHENYL-2-1-PIPERDINYLPROPANE InChIKey HORGQLWAZQOQNU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-18 -2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-18 -2-PHOSPHOASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7O9P -2 Marvin 26.1 7 2026-09-18 -2-PHOSPHOASCORBATE InChI InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1 C6H7O9P -2 Marvin 26.1 7 2026-09-18 -2-PHOSPHOASCORBATE InChIKey MIJPAVRNWPDMOR-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-18 -2-PHOSPHONO-3-SULFOPROPRIONATE SMILE OP([O-])(=O)C(C([O-])=O)S([O-])(=O)=O C2H2O8PS -3 Marvin 26.1 7 2026-09-18 -2-PHOSPHONO-3-SULFOPROPRIONATE InChI InChI=1S/C2H5O8PS/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H2,5,6,7)(H,8,9,10)/p-3 C2H2O8PS -3 Marvin 26.1 7 2026-09-18 -2-PHOSPHONO-3-SULFOPROPRIONATE InChIKey VBVRZFXJOVCTGU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -2-PROPENYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 -2-PROPENYL-GLUCOSINOLATE InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-18 -2-PROPENYL-GLUCOSINOLATE InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-18 -2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-18 -2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-PYRAZOLINE SMILE C1CC=NN1 C3H6N2 0 Marvin 26.1 7 2026-09-18 -2-PYRAZOLINE InChI InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2 C3H6N2 0 Marvin 26.1 7 2026-09-18 -2-PYRAZOLINE InChIKey MCGBIXXDQFWVDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Palmitoleoyl-L-Phosphatidate SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H34O8P -2 Marvin 26.1 7 2026-09-18 -2-Palmitoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H36O8P -2 Marvin 26.1 7 2026-09-18 -2-Phenyloxirane SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -2-Phenyloxirane InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-18 -2-Phenyloxirane InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-Polyprenyl-Phenol SMILE C\C(C[*])=C/Cc1ccccc1O C11H13O 0 Marvin 26.1 7 2026-09-18 -2-Prime-Phosphate-Terminated-RNAs SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -2-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -2-R-HYDROXYPROPYL-COM SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -2-R-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -2-R-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -2-S-HYDROXYPROPYL-COM SMILE C[C@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -2-S-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -2-S-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -2-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H40O8P -2 Marvin 26.1 7 2026-09-18 -2-THIOURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=S C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -2-THIOURIDINE InChI InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -2-THIOURIDINE InChIKey GJTBSTBJLVYKAU-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESAL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESAL InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESAL InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 -2-TRANS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 -2-Thiocytosine-32-In-tRNAs SMILE NC1=NC(=S)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O10P2S -2 Marvin 26.1 7 2026-09-18 -2-UNDECANONE SMILE CCCCCCCCCC(C)=O C11H22O 0 Marvin 26.1 7 2026-09-18 -2-UNDECANONE InChI InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 C11H22O 0 Marvin 26.1 7 2026-09-18 -2-UNDECANONE InChIKey KYWIYKKSMDLRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2-UREIDO-PROPIONATE SMILE C[C@@H](NC([O-])=[NH2+])C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -2-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -2-UREIDO-PROPIONATE InChIKey LUSWEUMSEVLFEQ-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -2-acyl-sn-glycero-3-phosphoglycerol SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9P -1 Marvin 26.1 7 2026-09-18 -2-acylphloroglucinol-1-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 0 Marvin 26.1 7 2026-09-18 -2-acylphloroglucinol-2-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 0 Marvin 26.1 7 2026-09-18 -2-aminomalonyl-semialdehyde-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 -2-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8P 0 Marvin 26.1 7 2026-09-18 -2-carboxyl-cerotoyl-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C([*])=O C27H50O3 -1 Marvin 26.1 7 2026-09-18 -2-hydroxy-3-oxopropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C=O C17H28N3O11PS 0 Marvin 26.1 7 2026-09-18 -2-hydroxy-4-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -2-hydroxy-4-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -2-hydroxy-4-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2-hydroxyacyl-glutathiones SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8S -1 Marvin 26.1 7 2026-09-18 -2-methylbutanoyl-LovF SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -2-o-methyladenosine-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -2-oxoglutarate-dehydrogenase-E2-lipoyl-c SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)C[*] C7H16N2O 2 Marvin 26.1 7 2026-09-18 -2-phospho-ligated-tRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2OP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C10H13O19P4 -5 Marvin 26.1 7 2026-09-18 -2-trans-4-cis-dienoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -20-Glc-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C42H71O13 0 Marvin 26.1 7 2026-09-18 -20-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H61O8 0 Marvin 26.1 7 2026-09-18 -20-Gly-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H60O8 0 Marvin 26.1 7 2026-09-18 -20-HDoHE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -20-HDoHE InChI InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -20-HDoHE InChIKey YUZXOJOCNGKDNI-LFVREGEGSA-M Marvin 26.1 7 2026-09-18 -20-HYDROXY-3-OXOPREGN-4-EN-21-AL SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O C21H30O3 0 Marvin 26.1 7 2026-09-18 -20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChIKey HIXLXYQKUSOMDM-FYGMKCHKSA-N Marvin 26.1 7 2026-09-18 -20-HYDROXY-LEUKOTRIENE-E4 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -20-HYDROXY-LEUKOTRIENE-E4 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-18 -20-HYDROXY-LEUKOTRIENE-E4 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-18 -20-OH-LTB4 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -20-OH-LTB4 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -20-OH-LTB4 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-18 -20A-20B-DIHYDROXY-CHOLESTEROL SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -20A-20B-DIHYDROXY-CHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -20A-20B-DIHYDROXY-CHOLESTEROL InChIKey ISBSSBGEYIBVTO-TYKWNDPBSA-N Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1 C33H52O9 0 Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChI InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1 C33H52O9 0 Marvin 26.1 7 2026-09-18 -20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChIKey QJEQHVALLZCTGC-HPNIRRCESA-N Marvin 26.1 7 2026-09-18 -21-HDoHE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -21-HDoHE InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -21-HDoHE InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-18 -21-Hydroxysteroids SMILE CC12CCC3C(CCC4CC([*])CCC34C)C1CCC2C(=O)CO C21H33O2 0 Marvin 26.1 7 2026-09-18 -21S-rRNA-2-O-methyluridine2791 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -21S-rRNA-Pseudouridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -21S-rRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -21S-rRNA-uridine-2791 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -21S-rRNA-uridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -21S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23-24-Dihydrocucurbitacins SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8 0 Marvin 26.1 7 2026-09-18 -23-DHB-MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -23-DIHYDROGOSSYPETIN SMILE OC1C(Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 -23-DIHYDROGOSSYPETIN InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-18 -23-DIHYDROGOSSYPETIN InChIKey ZHPLPRUARZZBET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -23-DIMERCAPTOPROPAN-1-OL SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-18 -23-DIMERCAPTOPROPAN-1-OL InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-18 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InChIKey ZMAKHBFMBBEKBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-18 -23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-18 -23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChIKey KUTXFBIHPWIDJQ-HBDFACPTSA-N Marvin 26.1 7 2026-09-18 -23-PENTANEDIONE SMILE CCC(=O)C(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-18 -23-PENTANEDIONE InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 -23-PENTANEDIONE InChIKey TZMFJUDUGYTVRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -23-cyclic-nucloetide-PO4 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -23-dehydro-decanoyl-HmqF-Proteins SMILE CCCCCC\C=C\CC(=O)S[*] C10H17OS 0 Marvin 26.1 7 2026-09-18 -23-dihydroxybenzoyl-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -23-dihydroxybenzoyl-acp SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -2346-TETRAHYDROXYBENZOPHENONE SMILE Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O C13H10O5 0 Marvin 26.1 7 2026-09-18 -2346-TETRAHYDROXYBENZOPHENONE InChI InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H C13H10O5 0 Marvin 26.1 7 2026-09-18 -2346-TETRAHYDROXYBENZOPHENONE InChIKey QWRYPHZJTWQLFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -236-TRICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c([O-])c(Cl)c1Cl C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-18 -236-TRICHLOROHYDROQUINONE InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-18 -236-TRICHLOROHYDROQUINONE InChIKey ZIIRLFNUZROIBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -23DHB-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -23S-RRNA-N2-METHYLGUANINE2445 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-8-dimethyladenine2503 SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-O-methyladenosine1067 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-O-methylcytidine1920 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-O-methylcytidine2498 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-O-methylguanosine2251 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-O-methyluridine2552 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-2-methyladenine2503 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-5-Methyl-Uridines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-5-methylcytosine1962 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-5-methyluracil1939 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-5-methyluracil747 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-8-methyladenine2503 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N1-methylguanine745 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N1-methylguanine748 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N2-methylguanine1835 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N3-methylpseudouridine1915 SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N6-dimethyladenine2085 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H15N5O10P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N6-m-adenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N6-methyladenine-2030 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N6-methyladenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-N7-methylguanine-2069 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-Pseudourdines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-adenine-1618 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-adenine-2030 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-adenine-2085 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-adenine-2503 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-adenosine-1067 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -23S-rRNA-cytidine-1920 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-cytidine-2498 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-cytosine-1962 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-cytosine-2501 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-1835 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-2069 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-2445 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-2551 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-745 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-guanine-748 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine1915 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-pseudouridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uracil-1939 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uracil-747 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine-2552 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -23S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -24-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42 1 Marvin 26.1 7 2026-09-18 -24-246-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C78H128N9O52 1 Marvin 26.1 7 2026-09-18 -24-26-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C70H115N8O47 1 Marvin 26.1 7 2026-09-18 -24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -24-DICHLOROBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -24-DICHLOROBENZOYL-COA InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-18 -24-DICHLOROBENZOYL-COA InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -24-DICHLOROPHENOL SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -24-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -24-DICHLOROPHENOL InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -24-DIHYDROXYPTERIDINE SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2 0 Marvin 26.1 7 2026-09-18 -24-ETC-14-BENZOXAZIN-GLUCOSIDE SMILE COc1ccc2N(O)C(=O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-18 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[O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O C6H3N3O6 0 Marvin 26.1 7 2026-09-18 -246-TRINITROBENZENE InChI InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H C6H3N3O6 0 Marvin 26.1 7 2026-09-18 -246-TRINITROBENZENE InChIKey UATJOMSPNYCXIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -24DINH2-PENTANOATE SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -24DINH2-PENTANOATE InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -24DINH2-PENTANOATE InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-18 -24R-24-METHYLCYCLOARTA-825-DIEN-3-BET SMILE C[C@H](CC[C@@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 -24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChIKey IXHACUTUTOCSJE-CUIMAKJMSA-N Marvin 26.1 7 2026-09-18 -25-DDOL SMILE O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl C6H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -25-DDOL InChI InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1 C6H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -25-DDOL InChIKey CPXFTNFOQXXRBF-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -25-DIAMINOPENTANOATE SMILE [NH3+]CCCC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -25-DIAMINOPENTANOATE InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -25-DIAMINOPENTANOATE InChIKey AHLPHDHHMVZTML-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -25-DICHLORO-CISCIS-MUCONATE SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -25-DICHLORO-CISCIS-MUCONATE InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-18 -25-DICHLORO-CISCIS-MUCONATE InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-18 -25-DICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c(O)cc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -25-DICHLOROHYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -25-DICHLOROHYDROQUINONE InChIKey AYNPIRVEWMUJDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -25-DICHLOROPHENOL SMILE Oc1cc(Cl)ccc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -25-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-18 -25-DICHLOROPHENOL InChIKey RANCECPPZPIPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -25-DIDEHYDRO-D-GLUCONATE SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -25-DIDEHYDRO-D-GLUCONATE InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -25-DIDEHYDRO-D-GLUCONATE InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 -256-TRIHYDROXY-56-DIHYDROQUINOLINE SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-18 -256-TRIHYDROXY-56-DIHYDROQUINOLINE InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-18 -256-TRIHYDROXY-56-DIHYDROQUINOLINE InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-18 -25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChIKey ZNEIIZNXGCIAAL-TXUJEBAWSA-N Marvin 26.1 7 2026-09-18 -25S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -25S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -25S-rRNA-N1-methyladenine-2142 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -25S-rRNA-N1-methyladenine-645 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -25S-rRNA-N3-methyl-uracil-2634 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -25S-rRNA-N3-methyl-uracil-2843 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -25S-rRNA-adenine-2142 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -25S-rRNA-adenine-645 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -25S-rRNA-uracil-2634 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -25S-rRNA-uracil-2843 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -25S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -26-DICHLORO-P-HYDROQUINONE SMILE Oc1cc(Cl)c(O)c(Cl)c1 C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -26-DICHLORO-P-HYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -26-DICHLORO-P-HYDROQUINONE InChIKey QQAHQUBHRBQWBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1cc(F)c(CC(=O)C([O-])=O)c(F)c1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-18 -26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6F2O4/c10-6-1-4(12)2-7(11)5(6)3-8(13)9(14)15/h1-2,12H,3H2,(H,14,15)/p-1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-18 -26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChIKey STRRCIVAFFJFDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -26-DIOXO-6-PHENYLHEXANOATE SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -26-DIOXO-6-PHENYLHEXANOATE InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-18 -26-DIOXO-6-PHENYLHEXANOATE InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -27-Hydroxy-Steroids SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO)C(=O)O1 C26H40O3 0 Marvin 26.1 7 2026-09-18 -27-Hydroxy-Steroids InChI InChI=1S/C26H40O3/c1-15-13-25(29-26(28)24(15)14-27)16(2)18-9-10-23-20(18)11-12-21-19-6-4-3-5-17(19)7-8-22(21)23/h16-23,25,27H,3-14H2,1-2H3 C26H40O3 0 Marvin 26.1 7 2026-09-18 -27-Hydroxy-Steroids InChIKey XPGOCGHAUVDXHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -27-hydroxy-octacosanoyl-ACP SMILE CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H80N3O10PS 0 Marvin 26.1 7 2026-09-18 -28-Homobrassinosteroid-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O6 0 Marvin 26.1 7 2026-09-18 -28-Homocastasterone-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O5 0 Marvin 26.1 7 2026-09-18 -28S-rRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 -28S-rRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 -28S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -28S-rRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3 -2 Marvin 26.1 7 2026-09-18 -28S-rRNA-adenine-4324 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -28S-rRNA-adenine-4328 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -28S-rRNA-containing-aPurinic-Sites SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2 -2 Marvin 26.1 7 2026-09-18 -2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-18 -2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -2CH2-3CH3-SUCC SMILE C[C@@H](C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -2CH2-3CH3-SUCC InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2/t4-/m1/s1 C6H6O4 -2 Marvin 26.1 7 2026-09-18 -2CH2-3CH3-SUCC InChIKey IZFHMLDRUVYBGK-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -2Cys-Peroxiredoxins-With-HydroxyCys SMILE OSC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CS)C([*])=O C10H15N4O5S2 1 Marvin 26.1 7 2026-09-18 -2E-11Z-icosa-2-11-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H60N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-5Z-tetradeca-2-5-dienoyl-ACPs SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-7Z-hexadeca-2-7-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-9Z-octadeca-2-9-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-Unsaturated-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-Unsaturated-Fatty-Acyl-Adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)\C=C\[*])[C@@H](O)[C@H]1O C13H15N5O8P 0 Marvin 26.1 7 2026-09-18 -2E-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C27H47N3O9PS 0 Marvin 26.1 7 2026-09-18 -2E-unsaturated-long-chain-fatty-acid SMILE [O-]C(=O)\C=C\CCCCCCCCCC[*] C13H22O2 -1 Marvin 26.1 7 2026-09-18 -2F1INDANONE SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-18 -2F1INDANONE InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-18 -2F1INDANONE InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2H6OH2-4DIENOATE SMILE CC(=O)\C=C/C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -2H6OH2-4DIENOATE InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2-,6-4+ C7H7O4 -1 Marvin 26.1 7 2026-09-18 -2H6OH2-4DIENOATE InChIKey HVZGWILTESYJSP-MGLVMYNNSA-M Marvin 26.1 7 2026-09-18 -2INDANONE SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-18 -2INDANONE InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-18 -2INDANONE InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -2K-4CH3-PENTANOATE SMILE CC(C)CC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2K-4CH3-PENTANOATE InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -2K-4CH3-PENTANOATE InChIKey BKAJNAXTPSGJCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -2K-ADIPATE SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -2K-ADIPATE InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -2K-ADIPATE InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -2OXO1YLIDENE SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -2OXO1YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-18 -2OXO1YLIDENE InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-18 -2Prime-O-methyl-3Prime-Terminated-sRNAs SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C6H10O7P -1 Marvin 26.1 7 2026-09-18 -2R-2-Hydroxyl-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -2R-3R-Dihydroflavonols SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 -2R-3R-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8 0 Marvin 26.1 7 2026-09-18 -2R-3S-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8 0 Marvin 26.1 7 2026-09-18 -2R-HYDROPEROXY-FATTY-ACIDS SMILE OO[C@H]([*])C([O-])=O C2H2O4 -1 Marvin 26.1 7 2026-09-18 -2R-HYDROXY-FATTY-ACIDS SMILE O[C@H](CC[*])C([O-])=O C4H6O3 -1 Marvin 26.1 7 2026-09-18 -2R-Hydroxy-Fatty-Acids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -2R-hydroxy-carboxylates SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -2S-3R-Flavan-3-ols SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 -2S-3S-Flavan-3-ols SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 -2S-Flavanones SMILE [*]c1c([*])c([*])c([C@@H]2CC(=O)c3c([*])c([*])c([*])c([*])c3O2)c([*])c1[*] C15H3O2 0 Marvin 26.1 7 2026-09-18 -2Z-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCCCCCCCCC[*] C27H47N3O9PS 0 Marvin 26.1 7 2026-09-18 -2prime-hydroxyisoflavanones SMILE Oc1c([*])c([*])c([*])c([*])c1[C@@H]1C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15H3O3 0 Marvin 26.1 7 2026-09-18 -2primeO-MethylU-Containing-23SrRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -2primeO-Methylcytosine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -3-2-CARBOXYPHENYLCATECHOL SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-18 -3-2-CARBOXYPHENYLCATECHOL InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-18 -3-2-CARBOXYPHENYLCATECHOL InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 -3-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 -3-2-METHYLTHIOETHYLMALIC-ACID InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-3-HAAs SMILE O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O C8H11O5 -1 Marvin 26.1 7 2026-09-18 -3-34-DIHYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -3-34-DIHYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -3-34-DIHYDROXYPHENYLLACTATE InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-4-DIHYDROXYBENZOATE SMILE Oc1ccc(cc1O)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-18 -3-4-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-18 -3-4-DIHYDROXYBENZOATE InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-4DH3-4DH9FLUORENONE SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-18 -3-4DH3-4DH9FLUORENONE InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-18 -3-4DH3-4DH9FLUORENONE InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-4DH3-4DHFLUORENE SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-18 -3-4DH3-4DHFLUORENE InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -3-4DH3-4DHFLUORENE InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-18 -3-4DHFLUORENE SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-18 -3-4DHFLUORENE InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-18 -3-4DHFLUORENE InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-5-9-Trihydroxy-4-methylundecanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O12PS 0 Marvin 26.1 7 2026-09-18 -3-5-ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -3-5-ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-18 -3-5-ADP InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -3-5-Dihydroxy-Flavanones SMILE Oc1c([*])c(O)c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H4O4 0 Marvin 26.1 7 2026-09-18 -3-7-9-13-Tetrahydroxy-8-methylpentadec-4-enoyl-SpnD SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O13PS 0 Marvin 26.1 7 2026-09-18 -3-7-DIMETHYLXANTHINE SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -3-7-DIMETHYLXANTHINE InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-18 -3-7-DIMETHYLXANTHINE InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-7-DiOH-2-5-8-8-TetraMe-nonanoyl-AprG SMILE C[C@@H](C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C27H50N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-7-Dihydroxy-2-methylnonanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE [*]CCC[C@H](CC([*])=O)OC(=O)CCC[*] C10H15O3 0 Marvin 26.1 7 2026-09-18 -3-ADP-2-PHOSPHOGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -3-ADP-2-PHOSPHOGLYCERATE InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-18 -3-ADP-2-PHOSPHOGLYCERATE InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-18 -3-ADPGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 -3-ADPGLYCERATE InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-18 -3-ADPGLYCERATE InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChIKey QGXBDMJGAMFCBF-BNSUEQOYSA-N Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXYGLYCYRRHETINATE SMILE CC1(C)[C@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXYGLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,22-,23?,26-,27+,28+,29-,30-/m1/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 -3-ALPHA-HYDROXYGLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-IXFRKVTASA-M Marvin 26.1 7 2026-09-18 -3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-18 -3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 -3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChIKey USFJGINJGUIFSY-IUFSEJPUSA-N Marvin 26.1 7 2026-09-18 -3-AMINO-12-PROPANEDIOL SMILE [NH3+]CC(O)CO C3H10NO2 1 Marvin 26.1 7 2026-09-18 -3-AMINO-12-PROPANEDIOL InChI InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1 C3H10NO2 1 Marvin 26.1 7 2026-09-18 -3-AMINO-12-PROPANEDIOL InChIKey KQIGMPWTAHJUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -3-AMINO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -3-AMINO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -3-AMINO-6-ACETAMIDOHEXANOATE InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-AMINO-ISOBUTYRATE SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -3-AMINO-ISOBUTYRATE InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -3-AMINO-ISOBUTYRATE InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-AMINOPROPYL-METHYL-PHOSPHINATE SMILE CP([O-])(=O)CCC[NH3+] C4H12NO2P 0 Marvin 26.1 7 2026-09-18 -3-AMINOPROPYL-METHYL-PHOSPHINATE InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) C4H12NO2P 0 Marvin 26.1 7 2026-09-18 -3-AMINOPROPYL-METHYL-PHOSPHINATE InChIKey NHVRIDDXGZPJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-Ac-3-5-DiOH-6-6-DiMe-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O13PS -1 Marvin 26.1 7 2026-09-18 -3-Ac-5-OH-6-6-DiMe-Hept-2-enoyl-AprC SMILE CC(C)(C)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O12PS -1 Marvin 26.1 7 2026-09-18 -3-Ac-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H59N3O18PS -1 Marvin 26.1 7 2026-09-18 -3-Ac-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N3O19PS -1 Marvin 26.1 7 2026-09-18 -3-Ac-Tetrahydroxynonanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O15PS -1 Marvin 26.1 7 2026-09-18 -3-Ac-Tri-OH-Nonenoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O14PS -1 Marvin 26.1 7 2026-09-18 -3-Acyl-pyruvates SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4 -1 Marvin 26.1 7 2026-09-18 -3-Alpha-L-Fucosyl-NAc-Glycoprotein SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C17H28N2O11 1 Marvin 26.1 7 2026-09-18 -3-Aminosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(N)c1O C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -3-Aryl-Acrylates SMILE [O-]C(=O)C\C=C\[*] C4H4O2 -1 Marvin 26.1 7 2026-09-18 -3-Aryl-Acryloyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -3-B-D-GALACTOSYL-SN-GLYCEROL SMILE OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-18 -3-B-D-GALACTOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-18 -3-B-D-GALACTOSYL-SN-GLYCEROL InChIKey NHJUPBDCSOGIKX-NTXXKDEISA-N Marvin 26.1 7 2026-09-18 -3-BENZOYLOXYPROPYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C17H22NO11S2 -1 Marvin 26.1 7 2026-09-18 -3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12-/t11-,13-,14+,15-,17+/m1/s1 C17H22NO11S2 -1 Marvin 26.1 7 2026-09-18 -3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChIKey CGAALQATDWOQFD-LQCFSIINSA-M Marvin 26.1 7 2026-09-18 -3-BETA-D-GLUCOSYLGLUCOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -3-BETA-D-GLUCOSYLGLUCOSE InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -3-BETA-D-GLUCOSYLGLUCOSE InChIKey QIGJYVCQYDKYDW-NSYYTRPSSA-N Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChIKey AURFZBICLPNKBZ-FZCSVUEKSA-N Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXYANDROST-5-EN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXYANDROST-5-EN-17-ONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -3-BETA-HYDROXYANDROST-5-EN-17-ONE InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 -3-BROMOPYRUVATE SMILE [O-]C(=O)C(=O)CBr C3H2BrO3 -1 Marvin 26.1 7 2026-09-18 -3-BROMOPYRUVATE InChI InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 C3H2BrO3 -1 Marvin 26.1 7 2026-09-18 -3-BROMOPYRUVATE InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-Beta-Hydroxysterol-Esters SMILE CC12CCC3C(CCC4C[C@H](CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 -3-Beta-Hydroxysterols SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 -3-C-gluc-tautomer-2-hydroxyflavanones SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c1O C21H16O10 0 Marvin 26.1 7 2026-09-18 -3-CARBAMOYLOXYMETHYLCEPHEM SMILE NC(=O)OCC1=C(N2C(SC1)[C@]([*])(NC([*])=O)C2=O)C([O-])=O C10H8N3O6S -1 Marvin 26.1 7 2026-09-18 -3-CARBOXY-3-HYDROXY-ISOCAPROATE SMILE CC(C)C(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -3-CARBOXY-3-HYDROXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 -3-CARBOXY-3-HYDROXY-ISOCAPROATE InChIKey BITYXLXUCSKTJS-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 -3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-CHLORO-D-ALANINE SMILE [NH3+][C@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 -3-CHLORO-D-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 -3-CHLORO-D-ALANINE InChIKey ASBJGPTTYPEMLP-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -3-CHLORO-DL-ALANINE SMILE [NH3+]C(CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 -3-CHLORO-DL-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7) C3H6ClNO2 0 Marvin 26.1 7 2026-09-18 -3-CHLORO-DL-ALANINE InChIKey ASBJGPTTYPEMLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-CYANOPYRIDINE SMILE N#Cc1cccnc1 C6H4N2 0 Marvin 26.1 7 2026-09-18 -3-CYANOPYRIDINE InChI InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H C6H4N2 0 Marvin 26.1 7 2026-09-18 -3-CYANOPYRIDINE InChIKey GZPHSAQLYPIAIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-DE-H-CARNITINE SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 -3-DE-H-CARNITINE InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-18 -3-DE-H-CARNITINE InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-DEAZAADENINE SMILE [NH2+]=C1NC=Cc2nc[nH]c12 C6H7N4 1 Marvin 26.1 7 2026-09-18 -3-DEAZAADENINE InChI InChI=1S/C6H6N4/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H2,7,8)(H,9,10)/p+1 C6H7N4 1 Marvin 26.1 7 2026-09-18 -3-DEAZAADENINE InChIKey UHUHBFMZVCOEOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -3-DEHYDRO-ALPHA-GLUCOSE SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-DEHYDRO-ALPHA-GLUCOSE InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-DEHYDRO-ALPHA-GLUCOSE InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-18 -3-DEHYDRO-SHIKIMATE SMILE O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 -3-DEHYDRO-SHIKIMATE InChI InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 C7H7O5 -1 Marvin 26.1 7 2026-09-18 -3-DEHYDRO-SHIKIMATE InChIKey SLWWJZMPHJJOPH-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 -3-DEMETHYLSTAUROSPORINE SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 -3-DEMETHYLSTAUROSPORINE InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-18 -3-DEMETHYLSTAUROSPORINE InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-18 -3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 -3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 -3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Galactopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Galactopyranose InChIKey APIQNBNBIICCON-CHTHJEHHSA-N Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Galactosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Glucopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Glucopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Glucopyranose InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-18 -3-Dehydro-D-Glucosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydro-D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydropyranoses SMILE OCC1OC(O)C(O)C(=O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydropyranoses InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-18 -3-Dehydropyranoses InChIKey APIQNBNBIICCON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-Dehydropyranosides SMILE OCC1OC(O[*])C(O)C(=O)C1O C6H9O6 0 Marvin 26.1 7 2026-09-18 -3-Deoxyoctulosonyl-Lipopolysaccharides SMILE OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O[*] C8H13O8 0 Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-3P SMILE OC1C(CC(=CC1OP(O)(O)O)C([O-])=O)OC(=C)C([O-])=O C10H13O10P -2 Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-3P InChI InChI=1S/C10H15O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11,16-18,21H,1-2H2,(H,12,13)(H,14,15)/p-2 C10H13O10P -2 Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-3P InChIKey QHXVVXFKMCBBML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-5P SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-5P InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-18 -3-ENOLPYRUVYL-SHIKIMATE-5P InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-18 -3-ETHYLCATECHOL SMILE CCc1cccc(O)c1O C8H10O2 0 Marvin 26.1 7 2026-09-18 -3-ETHYLCATECHOL InChI InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -3-ETHYLCATECHOL InChIKey UUCQGNWZASKXNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-Formamidosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(NC=O)c1O C22H31N4O11PS 0 Marvin 26.1 7 2026-09-18 -3-Glc-Phosphatidylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H22O15P -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-4-HYDROXYBENZOATE InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-45-DIHYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 -3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 -3-HYDROHYDROXYPHOSPHORYLPYRUVATE SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-18 -3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-18 -3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-HYDROXY-1H-QUINOLIN-4-ONE SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-1H-QUINOLIN-4-ONE InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-1H-QUINOLIN-4-ONE InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP SMILE OC1(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c2ccccc12 C14H11N2O7 -3 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-3/t9-,14?/m0/s1 C14H11N2O7 -3 Marvin 26.1 7 2026-09-18 -3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChIKey QMZGZQXNSUNJEY-CUVJYRNJSA-K Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-METHYL-GLUTARYL-COA SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-METHYL-GLUTARYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXY-3-METHYL-GLUTARYL-COA InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-18 -3-HYDROXY-4H-PYRID-4-ONE SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-4H-PYRID-4-ONE InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-4H-PYRID-4-ONE InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-HYDROXY-5917-TRIOXO-45910-DISECOA SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-5917-TRIOXO-45910-DISECOA InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-5917-TRIOXO-45910-DISECOA InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-ANTHRANILATE SMILE Nc1c(O)cccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ANTHRANILATE InChI InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ANTHRANILATE InChIKey WJXSWCUQABXPFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-CISCIS-MUCONATE SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -3-HYDROXY-CISCIS-MUCONATE InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 -3-HYDROXY-CISCIS-MUCONATE InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 -3-HYDROXY-DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ETCETERA-CARBOXYLATE SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ETCETERA-CARBOXYLATE InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ETCETERA-CARBOXYLATE InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRATE SMILE CC(CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRATE InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRATE InChIKey DBXBTMSZEOQQDU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRYL-COA SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOBUTYRYL-COA InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOVALERYL-COA SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOVALERYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-ISOVALERYL-COA InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-KYNURENINE SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-KYNURENINE InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-KYNURENINE InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-PROLINE SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -3-HYDROXY-L-PROLINE InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -3-HYDROXY-N-METHYL-S-COCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-N-METHYL-S-COCLAURINE InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-N-METHYL-S-COCLAURINE InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONATE SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONATE InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONATE InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXY-PROPIONYL-COA InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE O[C@H](CCC[*])CC([*])=O C6H10O2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXYADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXYADIPYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXYADIPYL-COA InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-18 -3-HYDROXYAMINOPHENOL SMILE ONc1cccc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXYAMINOPHENOL InChI InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H C6H7NO2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXYAMINOPHENOL InChIKey NAKOPKHXTPVJIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-HYDROXYBENZOATE SMILE Oc1cccc(c1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYBENZOATE InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYBENZOATE InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXYCYCLOHEXANONE SMILE OC1CCCC(=O)C1 C6H10O2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXYCYCLOHEXANONE InChI InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-18 -3-HYDROXYCYCLOHEXANONE InChIKey TWEVQGUWCLBRMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYL-PROPIONATE InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETATE SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETATE InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-HYDROXYPHENYLACETYL-COA InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -3-HYDROXYPIMELYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXYPIMELYL-COA InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-HYDROXYPIMELYL-COA InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-18 -3-HYDROXYPROPYL-GLUCOSINOLATE SMILE OCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -3-HYDROXYPROPYL-GLUCOSINOLATE InChIKey WIGYSAIZPJAWDF-GLVDENFASA-M Marvin 26.1 7 2026-09-18 -3-HYDROXYQUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 -3-HYDROXYQUININE InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-18 -3-HYDROXYQUININE InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-18 -3-Hydroxy-10-Methyldodecanoyl-ACPs SMILE CC[C@H](C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-10-Methylundecanoyl-ACPs SMILE CC(C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-Methyldodecanoyl-ACPs SMILE CC(C)CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinal SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinal InChIKey QPRQNCDEPWLQRO-SKVGZCNQSA-N Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinol SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-11-cis-retinol InChIKey OBODKGDXEIUEIH-SKVGZCNQSA-N Marvin 26.1 7 2026-09-18 -3-Hydroxy-12-Methyltetradecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-12-Methyltridecanoyl-ACPs SMILE CC(C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-13-Methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-14-Methylhexadecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-14-Methylpentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-4-4-Dimethyl-Butanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-6-Methylheptanoyl-ACPs SMILE CC(C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-6-Methyloctanoyl-ACPs SMILE CC[C@H](C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-7-Methyloctanoyl-ACPs SMILE CC(C)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-8-Methylnonanoyl-ACPs SMILE CC(C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-9-Methyldecanoyl-ACPs SMILE CC(C)CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-Flavanones SMILE Oc1c([*])c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-L-aspartate SMILE [NH3+][C@@H](C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -3-Hydroxy-L-aspartate InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2?/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -3-Hydroxy-L-aspartate InChIKey YYLQUHNPNCGKJQ-PIKHSQJKSA-M Marvin 26.1 7 2026-09-18 -3-Hydroxy-Terminated-DNAs SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 -3-Hydroxy-octanoyl-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxy-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxybutanoyl-CoAs SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-Hydroxybutanoyl-CoAs InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20?,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-Hydroxybutanoyl-CoAs InChIKey QHHKKMYHDBRONY-LRJFFYKASA-I Marvin 26.1 7 2026-09-18 -3-Hydroxyglutaryl-ACP-methyl-ester SMILE COC(=O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O12PS 0 Marvin 26.1 7 2026-09-18 -3-Hydroxypropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-INDOLEGLYOXAL SMILE O=CC(=O)c1c[nH]c2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-18 -3-INDOLEGLYOXAL InChI InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H C10H7NO2 0 Marvin 26.1 7 2026-09-18 -3-INDOLEGLYOXAL InChIKey KPDBTUMJILFRNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-INDOLYLGLYCOLALDEHYDE SMILE O[C@@H](C=O)c1c[nH]c2ccccc12 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -3-INDOLYLGLYCOLALDEHYDE InChI InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H/t10-/m0/s1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -3-INDOLYLGLYCOLALDEHYDE InChIKey XKZDNWMDLGQXML-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -3-Isopropenyl-4H-hexano-lactones SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-18 -3-Isopropenyl-4H-hexano-lactones InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-18 -3-Isopropenyl-4H-hexano-lactones InChIKey ZZVPZXLETLTSEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-Isopropenyl-6-oxoheptanoates SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 -3-Isopropenyl-6-oxoheptanoates InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -3-Isopropenyl-6-oxoheptanoates InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-K-THR SMILE CC(=O)C([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -3-K-THR InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-18 -3-K-THR InChIKey SAUCHDKDCUROAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-KETO-ADIPATE SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -3-KETO-ADIPATE InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-18 -3-KETO-ADIPATE InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-KETO-ADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-KETO-ADIPYL-COA InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-KETO-ADIPYL-COA InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -3-KETO-L-GULONATE SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -3-KETO-L-GULONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -3-KETO-L-GULONATE InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-18 -3-KETOACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C25H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -3-KETOBUTYRATE SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-18 -3-KETOBUTYRATE InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-18 -3-KETOBUTYRATE InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-KETOLACTOSE SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-KETOLACTOSE InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-KETOLACTOSE InChIKey HKKHTABTHSUDBP-ILXILVFVSA-N Marvin 26.1 7 2026-09-18 -3-KETOTHREONATE SMILE OCC(=O)C(O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -3-KETOTHREONATE InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -3-KETOTHREONATE InChIKey SCSGVVIUUUPOOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-Keto-leucrose SMILE OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Keto-leucrose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Keto-leucrose InChIKey NSMYGWXJKSFLGW-GUQQXNEOSA-N Marvin 26.1 7 2026-09-18 -3-Ketoglutaryl-ACP-methyl-ester SMILE COC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O12PS 0 Marvin 26.1 7 2026-09-18 -3-Ketomaltose SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Ketomaltose InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5-,7-,8-,9-,10-,11?,12-/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Ketomaltose InChIKey HKKHTABTHSUDBP-BTPWMNQDSA-N Marvin 26.1 7 2026-09-18 -3-Ketopalatinose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Ketopalatinose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-18 -3-Ketopalatinose InChIKey SODMWHMBALZNSK-WGCULBQYSA-N Marvin 26.1 7 2026-09-18 -3-Ketopimeloyl-ACP-methyl-esters SMILE COC(=O)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O12PS 0 Marvin 26.1 7 2026-09-18 -3-MAc-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)C\C(C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H62N3O18PS 0 Marvin 26.1 7 2026-09-18 -3-MAc-Tri-OH-Nonenoyl-BryA-PKS SMILE COC(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PS 0 Marvin 26.1 7 2026-09-18 -3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 -3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-18 -3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-MERCAPTO-PYRUVATE SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-18 -3-MERCAPTO-PYRUVATE InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-18 -3-MERCAPTO-PYRUVATE InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN SMILE CC(C)CC(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChI InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 -3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChIKey VSDWHZGJGWMIRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-METHYL-CROTONYL-COA SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -3-METHYL-CROTONYL-COA InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -3-METHYL-CROTONYL-COA InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -3-METHYLBENZOYL-COA SMILE Cc1cccc(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -3-METHYLBENZOYL-COA InChI InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -3-METHYLBENZOYL-COA InChIKey BNTJLEDGDXBMSM-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 -3-METHYLBENZYL-ALCOHOL SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYL-ALCOHOL InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINATE SMILE Cc1cccc(CC(CC([O-])=O)C([O-])=O)c1 C12H12O4 -2 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINATE InChI InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2 C12H12O4 -2 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINATE InChIKey OHQFGTDAUDLCBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINYL-COA SMILE Cc1cccc(CC(CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINYL-COA InChI InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t20?,21-,25-,26-,27+,31-/m1/s1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-18 -3-METHYLBENZYLSUCCINYL-COA InChIKey OQNWWRUKIDSNIG-ANHZDMDASA-H Marvin 26.1 7 2026-09-18 -3-METHYLENEOXINDOLE SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-18 -3-METHYLENEOXINDOLE InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -3-METHYLENEOXINDOLE InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-METHYLOXINDOLE SMILE CC1C([O-])=[NH+]c2ccccc12 C9H9NO 0 Marvin 26.1 7 2026-09-18 -3-METHYLOXINDOLE InChI InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C9H9NO 0 Marvin 26.1 7 2026-09-18 -3-METHYLOXINDOLE InChIKey BBZCPUCZKLTAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-METHYLPHENYLITACONYL-COA SMILE Cc1cccc(\C=C(/CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -3-METHYLPHENYLITACONYL-COA InChI InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b20-12+/t21-,25-,26-,27+,31-/m1/s1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -3-METHYLPHENYLITACONYL-COA InChIKey NUYXAUMLJJDWJX-GUJMCAJJSA-H Marvin 26.1 7 2026-09-18 -3-METHYLSULFINYLPROPYL-GLUCOSINOLATE SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPANALDOXIME SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPANALDOXIME InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPANALDOXIME InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYL-GLUCOSINOLATE InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYLHYDROXAMIC-ACID SMILE CSCCCC([S-])=NO C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChI InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C5H10NOS2 -1 Marvin 26.1 7 2026-09-18 -3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChIKey LQVOUPXXRIMQIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-METHYLXANTHINE SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -3-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -3-METHYLXANTHINE InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-Me-2-OH-butanoyl-HctF-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate SMILE COc1cc(cc(C\C=C(/C)C[*])c1O)C([O-])=O C13H14O4 -1 Marvin 26.1 7 2026-09-18 -3-Methyl-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Methyl-Adenines SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 -3-Methyl-Adenines InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 -3-Methyl-Adenines InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-Methyl-Saturated-Fatty-Acids SMILE CC(C[*])CC([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 -3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 -3-Monoacylglycerols SMILE OC[C@@H](O)COC([*])=O C4H7O4 0 Marvin 26.1 7 2026-09-18 -3-N-3-carboxypropyl-uridine47-tRNAPhe SMILE [NH3+][C@@H](CCN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O)C([O-])=O C13H17N3O14P2 -2 Marvin 26.1 7 2026-09-18 -3-NITROACRYLATE SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-18 -3-NITROACRYLATE InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-18 -3-NITROACRYLATE InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -3-NITROBENZALDEHYDE SMILE [O-][N+](=O)c1cccc(C=O)c1 C7H5NO3 0 Marvin 26.1 7 2026-09-18 -3-NITROBENZALDEHYDE InChI InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H C7H5NO3 0 Marvin 26.1 7 2026-09-18 -3-NITROBENZALDEHYDE InChIKey ZETIVVHRRQLWFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-NITROBENZYL-ALCOHOL SMILE OCc1cccc(c1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-18 -3-NITROBENZYL-ALCOHOL InChI InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 C7H7NO3 0 Marvin 26.1 7 2026-09-18 -3-NITROBENZYL-ALCOHOL InChIKey CWNPOQFCIIFQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-NITROTOLUENE SMILE Cc1cccc(c1)[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 -3-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-18 -3-NITROTOLUENE InChIKey QZYHIOPPLUPUJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- SMILE OC[C@H]1O[C@@H](OC2(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C20H21N2O12 -3 Marvin 26.1 7 2026-09-18 -3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChI InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/p-3/t10-,11+,14+,15-,16+,18-,20?/m0/s1 C20H21N2O12 -3 Marvin 26.1 7 2026-09-18 -3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChIKey ANAVISFXAGVRIA-VSHICFTDSA-K Marvin 26.1 7 2026-09-18 -3-O-L-ALANYL-1-O-PHOSPHATIDYLGLYCEROL SMILE C[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11P 0 Marvin 26.1 7 2026-09-18 -3-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](OC(C)=O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23 -2 Marvin 26.1 7 2026-09-18 -3-OCTAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-18 -3-OCTAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-18 -3-OCTAPRENYL-4-HYDROXYBENZOATE InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-18 -3-OH-3-Me-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-OH-3-Me-2-hydroxybutanoyl-HctF-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-OH-Anthocyanidins SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2 0 Marvin 26.1 7 2026-09-18 -3-OH-BENZALDEHYDE SMILE Oc1cccc(C=O)c1 C7H6O2 0 Marvin 26.1 7 2026-09-18 -3-OH-BENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 -3-OH-BENZALDEHYDE InChIKey IAVREABSGIHHMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-OH-BENZYL-ALCOHOL SMILE OCc1cccc(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-18 -3-OH-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 -3-OH-BENZYL-ALCOHOL InChIKey OKVJCVWFVRATSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3-OH-Meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C38H71N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-OH-Meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H115N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-OXO-5-BETA-CHOLANATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-18 -3-OXO-5-BETA-CHOLANATE InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-18 -3-OXO-5-BETA-CHOLANATE InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-M Marvin 26.1 7 2026-09-18 -3-OXO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -3-OXO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-18 -3-OXO-6-ACETAMIDOHEXANOATE InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-OXO-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-CHOLYL-COA InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-CHOLYL-COA InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-CHOLYL-COA InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-CHOLYL-COA InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-DEOXYCHOLYL-COA InChI InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA4-DEOXYCHOLYL-COA InChIKey YHNAADKYQGFQKO-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 -3-OXO-DELTA46-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA46-CHOLYL-COA InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DELTA46-CHOLYL-COA InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-18 -3-OXO-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DEOXYCHOLYL-COA InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -3-OXO-DEOXYCHOLYL-COA InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-18 -3-OXO-EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-OXOADIPATE-ENOL-LACTONE SMILE [O-]C(=O)CC1=CCC(=O)O1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -3-OXOADIPATE-ENOL-LACTONE InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -3-OXOADIPATE-ENOL-LACTONE InChIKey ZPEHSARSWGDCEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-OXODODECANOATE SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-18 -3-OXODODECANOATE InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-18 -3-OXODODECANOATE InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-OXOGLYCYRRHETINATE SMILE CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-18 -3-OXOGLYCYRRHETINATE InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,23?,26-,27+,28+,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-18 -3-OXOGLYCYRRHETINATE InChIKey QGWDYPREORDRIT-RJHNPDHISA-M Marvin 26.1 7 2026-09-18 -3-OXOPALMITOYL-COA SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-OXOPALMITOYL-COA InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-OXOPALMITOYL-COA InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -3-OXOPIMELOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-OXOPIMELOYL-COA InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -3-OXOPIMELOYL-COA InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-18 -3-OXOPRISTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-OXOPRISTANOYL-COA InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-OXOPRISTANOYL-COA InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-18 -3-Oxo-5-Alpha-Steroids SMILE CC12CCC3C(CC[C@H]4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -3-Oxo-5-Beta-Steroids SMILE CC12CCC3C(CC[C@@H]4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -3-Oxo-Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Oxo-Delta-1-Steroids SMILE CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 -3-Oxo-Delta-4-Steroids SMILE CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 -3-Oxo-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Oxo-octanoyl-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Oxo-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-Oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3S -3 Marvin 26.1 7 2026-09-18 -3-Oxosteroids SMILE CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -3-Oxosteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-Oxosteroyl-CoA InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3-Oxosteroyl-CoA InChIKey URZYEVFFDFMJGU-NQLYPUFXSA-I Marvin 26.1 7 2026-09-18 -3-P-HYDROXYPYRUVATE SMILE [O-]C(=O)C(=O)COP([O-])([O-])=O C3H2O7P -3 Marvin 26.1 7 2026-09-18 -3-P-HYDROXYPYRUVATE InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-18 -3-P-HYDROXYPYRUVATE InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -3-P-SERINE SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -3-P-SERINE InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -3-P-SERINE InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -3-PHENYLPROPIONATE SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -3-PHENYLPROPIONATE InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -3-PHENYLPROPIONATE InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C14H26N2O11P 1 Marvin 26.1 7 2026-09-18 -3-PHOSPHOGLUCARATE SMILE OC(C(O)C([O-])=O)C(OP([O-])([O-])=O)C(O)C([O-])=O C6H7O11P -4 Marvin 26.1 7 2026-09-18 -3-PHOSPHOGLUCARATE InChI InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)/p-4 C6H7O11P -4 Marvin 26.1 7 2026-09-18 -3-PHOSPHOGLUCARATE InChIKey FJYQVOPLAANXAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -3-PYRIDINESULFONIC-ACID SMILE [O-]S(=O)(=O)c1cccnc1 C5H4NO3S -1 Marvin 26.1 7 2026-09-18 -3-PYRIDINESULFONIC-ACID InChI InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1 C5H4NO3S -1 Marvin 26.1 7 2026-09-18 -3-PYRIDINESULFONIC-ACID InChIKey DVECLMOWYVDJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-PYRIDYLACETIC-ACID SMILE [O-]C(=O)Cc1cccnc1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -3-PYRIDYLACETIC-ACID InChI InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -3-PYRIDYLACETIC-ACID InChIKey WGNUNYPERJMVRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-Phosphomonucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -3-Phosphopolynucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H18O19P4 -5 Marvin 26.1 7 2026-09-18 -3-Polyrenyl-benzene-1-2-diols SMILE C\C(C[*])=C/Cc1cccc(O)c1O C11H13O2 0 Marvin 26.1 7 2026-09-18 -3-Prime-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 -3-Prime-Phosphate-Terminated-DNAs SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 -3-Prime-Phosphate-Terminated-RNA-DNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C30H43O38P7 -8 Marvin 26.1 7 2026-09-18 -3-Prime-Phosphate-Terminated-RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -3-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7P -2 Marvin 26.1 7 2026-09-18 -3-SULFINOALANINE SMILE [NH3+][C@@H](CS([O-])=O)C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-18 -3-SULFINOALANINE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4S -1 Marvin 26.1 7 2026-09-18 -3-SULFINOALANINE InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -3-SULFINYL-PYRUVATE SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-18 -3-SULFINYL-PYRUVATE InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-18 -3-SULFINYL-PYRUVATE InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -3-SULFOCATECHOL SMILE Oc1cccc(c1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 -3-SULFOCATECHOL InChI InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 -3-SULFOCATECHOL InChIKey VZYDKJOUEPFKMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-URACIL-1-YL-L-SERINE SMILE [NH3+][C@@H](CN1C=CC([O-])=NC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 -3-URACIL-1-YL-L-SERINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 -3-URACIL-1-YL-L-SERINE InChIKey FACUYWPMDKTVFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -3-UREIDO-ISOBUTYRATE SMILE C[C@H](CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -3-UREIDO-ISOBUTYRATE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -3-UREIDO-ISOBUTYRATE InChIKey PHENTZNALBMCQD-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -3-UREIDO-PROPIONATE SMILE [O-]C(=O)CCNC([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -3-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -3-UREIDO-PROPIONATE InChIKey JSJWCHRYRHKBBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -3-alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 -3-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 -3-carboxy-3-dimethylammonio-propyl-L-his SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3 1 Marvin 26.1 7 2026-09-18 -3-deoxy-3-formamido-D-fucopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -3-deoxy-3-formamido-D-fucopyranose InChI InChI=1S/C7H13NO5/c1-3-5(10)4(8-2-9)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4+,5+,6-,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -3-deoxy-3-formamido-D-fucopyranose InChIKey IYLDBIOFUCNULX-TVPFVARWSA-M Marvin 26.1 7 2026-09-18 -3-heptyl-24-dihydroxy-6-methylbenzoyl-pks SMILE CCCCCCCc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxy-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxy-cis-D9-hexaecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxy-gammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxy-pentanoyl-SpnA SMILE CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxypimeloyl-ACP-methyl-esters SMILE COC(=O)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O12PS 0 Marvin 26.1 7 2026-09-18 -3-hydroxyquinaldyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1nc2ccccc2cc1O C24H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -3-methylcrotonoyl-CoA-carboxylase-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -3-methylorsellinoyl-PKS SMILE Cc1cc(O)c(C)c(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H34N3O11PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC C78H149O2 0 Marvin 26.1 7 2026-09-18 -3-oxo-C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C85H165O3 0 Marvin 26.1 7 2026-09-18 -3-oxo-C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC C86H165O3 0 Marvin 26.1 7 2026-09-18 -3-oxo-C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C86H167O3 0 Marvin 26.1 7 2026-09-18 -3-oxo-C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC C86H165O3 0 Marvin 26.1 7 2026-09-18 -3-oxo-D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -3-oxo-D-glucose-6-phosphate InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -3-oxo-D-glucose-6-phosphate InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-18 -3-oxo-D5-steroids SMILE CC12CCC3C(CC=C4CC(=O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 -3-oxo-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-decanoyl-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-dihomogammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-docosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-dodecanoyl-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-hexanoyl-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-hexanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-myristoyl-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-octadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-palmitoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxo-stearoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxoacyl-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -3-oxopimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O C21H33N3O12PS -1 Marvin 26.1 7 2026-09-18 -3-phosphooligo-deoxyribonucleotides SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 -3-phosphooligonucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 -3-phosphooligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -3-terminal-unsaturated-sugars SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2 -2 Marvin 26.1 7 2026-09-18 -3-vinyl-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C=C):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O3 -1 Marvin 26.1 7 2026-09-18 -33457-PENTAHYDROXY-8-METHOXYFLAVON SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -33457-PENTAHYDROXY-8-METHOXYFLAVON InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -33457-PENTAHYDROXY-8-METHOXYFLAVON InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -334578-HEXAHYDROXYFLAVONE SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -334578-HEXAHYDROXYFLAVONE InChI InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -334578-HEXAHYDROXYFLAVONE InChIKey YRRAGUMVDQQZIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 -34-DIHYDROXY-910-SECOANDROSTA-13510 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETALDEHYDE SMILE Oc1ccc(CC=O)cc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETALDEHYDE InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 C8H8O3 0 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETALDEHYDE InChIKey IADQVXRMSNIUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLACETYL-COA InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1O C9H7O5 -1 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 C9H7O5 -1 Marvin 26.1 7 2026-09-18 -34-DIHYDROXYPHENYLPYRUVATE InChIKey LQQFFJFGLSKYIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -34-DIMETHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1C C9H12O 0 Marvin 26.1 7 2026-09-18 -34-DIMETHYLBENZYL-ALCOHOL InChI 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InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 -345-TRIHYDROXY-37-DIMETHOXYFLAVONE InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3457-TETRAHYDROXY-3-METHOXYFLAVONE SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -3457-TETRAHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -3457-TETRAHYDROXY-3-METHOXYFLAVONE InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -35-DIBROMO-4-HYDROXY-BENZOATE SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 -35-DIBROMO-4-HYDROXY-BENZOATE InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-18 -35-DIBROMO-4-HYDROXY-BENZOATE InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 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Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -36-DICHLOROCATECHOL SMILE Oc1c(O)c(Cl)ccc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -36-DICHLOROCATECHOL InChI InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-18 -36-DICHLOROCATECHOL InChIKey OLCABUKQCUOXNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -36-LACTONE-OF-3-HYDROXYADINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1CCC(=O)O1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -36-LACTONE-OF-3-HYDROXYADINYL-COA InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -36-LACTONE-OF-3-HYDROXYADINYL-COA InChIKey NTLIHRNVJLBCQK-FOLKQPSDSA-I Marvin 26.1 7 2026-09-18 -36-isoLD1 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39 -2 Marvin 26.1 7 2026-09-18 -37-DIMETHYLOCTA-16-DIEN-3-OL SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 -37-DIMETHYLOCTA-16-DIEN-3-OL InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -37-DIMETHYLOCTA-16-DIEN-3-OL InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3FE-4S SMILE S.S.S.S.[Fe].[Fe].[Fe] Fe3S4 0 Marvin 26.1 7 2026-09-18 -3FE-4S InChI InChI=1S/3Fe.4H2S/h;;;4*1H2 Fe3S4 0 Marvin 26.1 7 2026-09-18 -3FE-4S InChIKey MNFYZZGUEKUSMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H61O8 0 Marvin 26.1 7 2026-09-18 -3GlcGlc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H71O13 0 Marvin 26.1 7 2026-09-18 -3H1INDANONE SMILE OC1CC(=O)c2ccccc12 C9H8O2 0 Marvin 26.1 7 2026-09-18 -3H1INDANONE InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 -3H1INDANONE InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -3O-4-dimethyl-5-OH-L-tyr-SfmC SMILE COc1c(C)cc(C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cc1O C25H40N4O11PS 1 Marvin 26.1 7 2026-09-18 -3OH-4P-OH-ALPHA-KETOBUTYRATE SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 -3OH-4P-OH-ALPHA-KETOBUTYRATE InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-18 -3OH-4P-OH-ALPHA-KETOBUTYRATE InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -3Prime-OH-Terminated-RNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -3Prime-OH-Terminated-sRNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -3R-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 -3R-11Z-3-hydroxy-icos-11-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-3-HYDROXYOCTANOYL-ACP SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-3-hydroxy13-methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-5Z-3-hydroxy-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-7Z-3-hydroxy-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-9Z-3-hydroxy-octadec-9-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 -3R-Hydroxyacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-Hydroxydodecanoyl-ACP SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-Hydroxytetradecanolyl-ACP SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -3R-Isocyanyl-Fatty-Acyl-Adenylate SMILE Nc1[nH]c[nH]c2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[C@@H]([*])[N+]#[C-])[C@@H](O)[C@H]1O C14H17N6O8P -1 Marvin 26.1 7 2026-09-18 -3R-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 -3R-hydroxy-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCC([O-])=O C21H35N3O12PS -1 Marvin 26.1 7 2026-09-18 -3R-hydroxy-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PS 0 Marvin 26.1 7 2026-09-18 -3S-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 -3S-11-cis-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 -3S-CITRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 -3S-CITRYL-COA InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-18 -3S-CITRYL-COA InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-18 -3S-Hydroxy-2-methylacyl-CoA SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 -3S-S-3-hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3S -3 Marvin 26.1 7 2026-09-18 -3S-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 -3Z-PHYCOCYANOBILIN SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYCOCYANOBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYCOCYANOBILIN InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 -3Z-PHYCOERYTHROBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYCOERYTHROBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYCOERYTHROBILIN InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-18 -3Z-PHYTOCHROMOBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYTOCHROMOBILIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -3Z-PHYTOCHROMOBILIN InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-18 -3Z-dodec-3-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -3alpha-hydroxysteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3alpha-hydroxysteroyl-CoA InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -3alpha-hydroxysteroyl-CoA InChIKey MHVCMYOMCROIEL-UYHMZKSOSA-I Marvin 26.1 7 2026-09-18 -3b-hydroxy-D5-steroids SMILE CC12CCC3C(CC=C4C[C@@H](O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -3beta-OH-44-dimethyl-sterols SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35O 0 Marvin 26.1 7 2026-09-18 -3beta-OH-4a-carboxy-4b-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 -3beta-OH-4b-carboxy-4a-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3 -1 Marvin 26.1 7 2026-09-18 -3beta-OH-4bM-O-4aM-Sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2 0 Marvin 26.1 7 2026-09-18 -3beta-OH-4bMOH-4aM-Sterols SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2 0 Marvin 26.1 7 2026-09-18 -3beta-hydroxy-4alpha-carboxy-sterols SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 -3beta-hydroxy-4beta-carboxy-sterols SMILE CC12CCC3C(CCC4[C@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3 -1 Marvin 26.1 7 2026-09-18 -3prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 -4--FLUOROGLUTAMATE SMILE [NH3+]C(CC(F)C([O-])=O)C([O-])=O C5H7FNO4 -1 Marvin 26.1 7 2026-09-18 -4--FLUOROGLUTAMATE InChI InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/p-1 C5H7FNO4 -1 Marvin 26.1 7 2026-09-18 -4--FLUOROGLUTAMATE InChIKey JPSHPWJJSVEEAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-2prime-dihydroxyisoflavans SMILE OC1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 -4-3-PYRIDYL-BUTANOATE SMILE [O-]C(=O)CCCc1cccnc1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 -4-3-PYRIDYL-BUTANOATE InChI InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1 C9H10NO2 -1 Marvin 26.1 7 2026-09-18 -4-3-PYRIDYL-BUTANOATE InChIKey MFYZACBRKCFXDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-ACETAMIDOBUTANOYL SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -4-ACETAMIDOBUTANOYL InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -4-ACETAMIDOBUTANOYL InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA InChIKey LMYZQUNLYGJIHI-SPONXPENSA-N Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChIKey OWKGVPXWOHLTSL-LIUJFMQASA-N Marvin 26.1 7 2026-09-18 -4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H12NO4 1 Marvin 26.1 7 2026-09-18 -4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5-/m0/s1 C5H12NO4 1 Marvin 26.1 7 2026-09-18 -4-AMINO-4-DEOXY-L-ARABINOSE InChIKey OEVMNXDFKAZCIM-KLVWXMOXSA-O Marvin 26.1 7 2026-09-18 -4-AMINO-4-DEOXY-THF SMILE NC1=C2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CN=C2NC(=[NH2+])N1 C19H23N8O5 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C25H43N8O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37H,3-11,26H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -4-AMINOBUTANOYL-COA InChIKey HHFBTTVZSVBPFP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 -4-Acetyl-2-keto-compounds SMILE CC(=O)C[C@H]([*])C(C)=O C6H9O2 0 Marvin 26.1 7 2026-09-18 -4-Amino-3-Hydroxydodecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H50N4O10PS 1 Marvin 26.1 7 2026-09-18 -4-Amino-butanoyl-BtrI-Acps SMILE [NH3+]CCCC(=O)S[*] C4H9NOS 1 Marvin 26.1 7 2026-09-18 -4-CARBOXYBENZALDEHYDE SMILE [O-]C(=O)c1ccc(C=O)cc1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 -4-CARBOXYBENZALDEHYDE InChI InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 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InChIKey IVYMIRMKXZAHRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-CHLORORESORCINOL SMILE Oc1ccc(Cl)c(O)c1 C6H5ClO2 0 Marvin 26.1 7 2026-09-18 -4-CHLORORESORCINOL InChI InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H C6H5ClO2 0 Marvin 26.1 7 2026-09-18 -4-CHLORORESORCINOL InChIKey JQVAPEJNIZULEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-COUMAROYLQUINATE SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O C16H17O8 -1 Marvin 26.1 7 2026-09-18 -4-COUMAROYLQUINATE InChI InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/p-1/b6-3+/t11-,12-,14-,16+/m1/s1 C16H17O8 -1 Marvin 26.1 7 2026-09-18 -4-COUMAROYLQUINATE InChIKey BMRSEYFENKXDIS-OTCYKTEZSA-M Marvin 26.1 7 2026-09-18 -4-CYTIDINE-5-DIPHOSPHO-2-C SMILE CC(O)(CO)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -4-CYTIDINE-5-DIPHOSPHO-2-C InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -4-CYTIDINE-5-DIPHOSPHO-2-C InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-18 -4-Chloro-3-methylbut-2-enoyl-CurA-ACPI-Domain SMILE C\C(CCl)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H31ClN3O9PS 0 Marvin 26.1 7 2026-09-18 -4-Chloro-3-methylpent-2-enedioyl-CurA-ACPI-Domain SMILE C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(Cl)C([O-])=O C20H30ClN3O11PS -1 Marvin 26.1 7 2026-09-18 -4-Chloro-HMG-CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(Cl)C([O-])=O C20H32ClN3O12PS -1 Marvin 26.1 7 2026-09-18 -4-Cl-L-Threonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PS 0 Marvin 26.1 7 2026-09-18 -4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-18 -4-DIMETHYLAMINOPHENYLAZOBENZENE SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1 C14H15N3 0 Marvin 26.1 7 2026-09-18 -4-DIMETHYLAMINOPHENYLAZOBENZENE InChI InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+ C14H15N3 0 Marvin 26.1 7 2026-09-18 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C22H31O3 -1 Marvin 26.1 7 2026-09-18 -4-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -4-HDoHE InChIKey IFRKCNPQVIJFAQ-PQVBWYSWSA-M Marvin 26.1 7 2026-09-18 -4-HMA-AcmD-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 -4-HMA-SibE-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PS 0 Marvin 26.1 7 2026-09-18 -4-HYDROPEROXYOCTADECA-T-2-NONENAL SMILE CCCCCC(OO)\C=C\C=O C9H16O3 0 Marvin 26.1 7 2026-09-18 -4-HYDROPEROXYOCTADECA-T-2-NONENAL InChI InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ C9H16O3 0 Marvin 26.1 7 2026-09-18 -4-HYDROPEROXYOCTADECA-T-2-NONENAL InChIKey TVNYLRYVAZWBEH-FNORWQNLSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-BUTYNAL SMILE OCC#CC=O C4H4O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-BUTYNAL InChI InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 C4H4O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-BUTYNAL InChIKey QAPQYLWHUDXNHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-KETOVALERATE SMILE C[C@H](O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-KETOVALERATE InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-2-KETOVALERATE InChIKey HFKQINMYQUXOCH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey CSMYCLLHRFFFLG-WVGMDVCISA-M Marvin 26.1 7 2026-09-18 -4-HYDROXY-BENZYL-ALCOHOL SMILE OCc1ccc(O)cc1 C7H8O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BENZYL-ALCOHOL InChIKey BVJSUAQZOZWCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRATE SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRATE InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -4-HYDROXY-BUTYRYL-COA InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -4-HYDROXY-L-PROLINE SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -4-HYDROXY-L-PROLINE InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXYAMINOQUINOLINE-N-OXIDE SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYAMINOQUINOLINE-N-OXIDE InChI InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYAMINOQUINOLINE-N-OXIDE InChIKey XGXCMUKDRZHNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXYBENZALDEHYDE SMILE Oc1ccc(C=O)cc1 C7H6O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYBENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYBENZALDEHYDE InChIKey RGHHSNMVTDWUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXYCYCLOHEXANECARBOXYLATE SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYCYCLOHEXANECARBOXYLATE InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYCYCLOHEXANECARBOXYLATE InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-18 -4-HYDROXYMANDELATE SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYMANDELATE InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYMANDELATE InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-HYDROXYMETHYLPHENYLHYDRAZINE SMILE NNc1ccc(CO)cc1 C7H10N2O 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYMETHYLPHENYLHYDRAZINE InChI InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2 C7H10N2O 0 Marvin 26.1 7 2026-09-18 -4-HYDROXYMETHYLPHENYLHYDRAZINE InChIKey BBJOGQWGYPHPCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-HYDROXYMUCONIC-SEMIALDEHYDE SMILE O\C(\C=C\C([O-])=O)=C/C=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYMUCONIC-SEMIALDEHYDE InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYMUCONIC-SEMIALDEHYDE InChIKey NJOJKLHNRGFVOS-WFTYEQLWSA-M Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETATE SMILE Oc1ccc(CC([O-])=O)cc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETATE InChIKey XQXPVVBIMDBYFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLACETYL-COA InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -4-HYDROXYPHENYLLACTATE InChIKey JVGVDSSUAVXRDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-Hydroxy-3-polyprenylbenzoates SMILE C\C(C[*])=C/Cc1cc(ccc1O)C([O-])=O C12H12O3 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxy-Steroids SMILE CC12CCCC1C1CCC3C(O)CCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-18 -4-Hydroxy-Steroids InChI InChI=1S/C19H32O/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17,20H,3-12H2,1-2H3 C19H32O 0 Marvin 26.1 7 2026-09-18 -4-Hydroxy-Steroids InChIKey HEGJUOCNFOFQSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-Hydroxybenzoyl-pks15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -4-Hydroxyflavanones SMILE Oc1c([*])c([*])c(C2Oc3cc([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H4O3 0 Marvin 26.1 7 2026-09-18 -4-Hydroxyisoflavones SMILE Oc1ccc(cc1)C1=COc2ccccc2C1=O C15H10O3 0 Marvin 26.1 7 2026-09-18 -4-Hydroxyisoflavones InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)13-9-18-14-4-2-1-3-12(14)15(13)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-18 -4-Hydroxyisoflavones InChIKey BJDQPQWMJZEAPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-20-1-Ceramides SMILE CCCCCCCCC\C=C/CCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C38H72NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-20-1-Ceramides InChI InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,24,26,35-36,38,40-41,43H,3-17,20-23,25,27-34H2,1-2H3,(H,39,42)/p-1/b19-18-,26-24?/t35-,36+,38-/m0/s1 C38H72NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-20-1-Ceramides InChIKey AQLOWDPGXBUYOU-WXBWHESOSA-M Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-22-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C40H78NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-22-0-Ceramides InChI InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/p-1/t37-,38+,40-/m0/s1 C40H78NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-22-0-Ceramides InChIKey NKJMWDBSQFISEX-HIERITDVSA-M Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-26-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C44H86NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-26-0-Ceramides InChI InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/p-1/t41-,42+,44-/m0/s1 C44H86NO4 -1 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8-enine-26-0-Ceramides InChIKey BNTSRXHBAPIDEL-KZRDWULCSA-M Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 -4-Hydroxysphing-8Z-enine-ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC[*] C19H35NO4 0 Marvin 26.1 7 2026-09-18 -4-IMIDAZOLEACETATE SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -4-IMIDAZOLEACETATE InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-18 -4-IMIDAZOLEACETATE InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-IMIDAZOLONE-5-PROPIONATE SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -4-IMIDAZOLONE-5-PROPIONATE InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-18 -4-IMIDAZOLONE-5-PROPIONATE InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-Isopropenyl-Pimelyl-CoA SMILE CC(=C)C(CCC([O-])=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -4-Isopropenyl-Pimelyl-CoA InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(5-7-21(40)41)6-8-22(42)61-12-11-33-20(39)9-10-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -4-Isopropenyl-Pimelyl-CoA InChIKey MMVSLYGQTPIZDG-IHEBCORQSA-H Marvin 26.1 7 2026-09-18 -4-MALEYL-ACETOACETATE SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -4-MALEYL-ACETOACETATE InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- 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InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -4-METHYL-824-CHOLESTADIENOL InChIKey FOUJWBXBKVVHCJ-YIJYGBTNSA-N Marvin 26.1 7 2026-09-18 -4-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -4-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -4-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GESKJZQWSA-N Marvin 26.1 7 2026-09-18 -4-METHYL-UMBELLIFERYL-PHOSPHATE SMILE CC1=CC(=O)Oc2cc(OP([O-])([O-])=O)ccc12 C10H7O6P -2 Marvin 26.1 7 2026-09-18 -4-METHYL-UMBELLIFERYL-PHOSPHATE InChI InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)/p-2 C10H7O6P -2 Marvin 26.1 7 2026-09-18 -4-METHYL-UMBELLIFERYL-PHOSPHATE InChIKey BCHIXGBGRHLSBE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -4-METHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -4-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -4-METHYLBENZYL-ALCOHOL InChIKey KMTDMTZBNYGUNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-METHYLCATECHOL SMILE Cc1ccc(O)c(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-18 -4-METHYLCATECHOL InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-18 -4-METHYLCATECHOL InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-METHYLPENTANAL SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 -4-METHYLPENTANAL InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-18 -4-METHYLPENTANAL InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-METHYLRESORCINOL SMILE Cc1ccc(O)cc1O C7H8O2 0 Marvin 26.1 7 2026-09-18 -4-METHYLRESORCINOL InChI 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CC[C@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -4-Methylhexenoyl-ACP SMILE CC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -4-Methylpent-2-enoyl-ACP SMILE CC(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -4-Methylpentanoyl-ACP SMILE CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -4-NITROANILINE SMILE Nc1ccc(cc1)[N+]([O-])=O C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -4-NITROANILINE InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -4-NITROANILINE InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-NITROPHENYL-3-KETOVALIDAMINE SMILE OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O C13H16N2O6 0 Marvin 26.1 7 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26.1 7 2026-09-18 -4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE InChIKey LJFYQZQUAULRDF-LSSWKVNRSA-M Marvin 26.1 7 2026-09-18 -4-O-Methyl-D-Glucuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-18 -4-O-Methyl-D-Glucuronate InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7?/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-18 -4-O-Methyl-D-Glucuronate InChIKey WGLLPAPKWFDHHV-XZKARQSESA-M Marvin 26.1 7 2026-09-18 -4-O-Methyl-D-Glucurono-D-xylan SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](OC)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2O)O[*])O[C@@H]1C([O-])=O C34H50O29 -2 Marvin 26.1 7 2026-09-18 -4-OH-4-ACETYL-2-OXOGLUTARATE SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-18 -4-OH-4-ACETYL-2-OXOGLUTARATE InChI 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InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 C5H6NO4 -1 Marvin 26.1 7 2026-09-18 -4-OXOGLUTARAMATE InChIKey UGKYJAWJZICPEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-OXOPROLINE SMILE [O-]C(=O)C1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -4-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -4-OXOPROLINE InChIKey HFXAFXVXPMUQCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-P-PANTOTHENATE SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-18 -4-P-PANTOTHENATE InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-18 -4-P-PANTOTHENATE InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-18 -4-PHOSPHONOOXY-THREONINE SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -4-PHOSPHONOOXY-THREONINE InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -4-PHOSPHONOOXY-THREONINE InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 -4-PRENYLPHLORISOBUTYROPHENONE SMILE CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C15H20O4 0 Marvin 26.1 7 2026-09-18 -4-PRENYLPHLORISOBUTYROPHENONE InChI InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 C15H20O4 0 Marvin 26.1 7 2026-09-18 -4-PRENYLPHLORISOBUTYROPHENONE InChIKey IOBXAMCSYCVNET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-Phosphooxy-L-aspartyl-tRNAAsn SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H39N12O27P4 -4 Marvin 26.1 7 2026-09-18 -4-SULFOBENZALDEHYDE SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 -4-SULFOBENZALDEHYDE InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-18 -4-SULFOBENZALDEHYDE InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-SULFOBENZYL-ALCOHOL SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-18 -4-SULFOBENZYL-ALCOHOL InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 -4-SULFOBENZYL-ALCOHOL InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-TOLUENECARBOXYLATE SMILE Cc1ccc(cc1)C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 -4-TOLUENECARBOXYLATE InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 -4-TOLUENECARBOXYLATE InChIKey LPNBBFKOUUSUDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-TOLUENESULFONATE SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-18 -4-TOLUENESULFONATE InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-18 -4-TOLUENESULFONATE InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-TRIMETHYLAMMONIOBUTANAL SMILE C[N+](C)(C)CCCC=O C7H16NO 1 Marvin 26.1 7 2026-09-18 -4-TRIMETHYLAMMONIOBUTANAL InChI InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 C7H16NO 1 Marvin 26.1 7 2026-09-18 -4-TRIMETHYLAMMONIOBUTANAL InChIKey OITBLCDWXSXNCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-amino-3-oxododecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N4O10PS 1 Marvin 26.1 7 2026-09-18 -4-dehydro-NacGlc-Chitin SMILE CC(=O)N[C@H]1[C@H]([*])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C24H38N3O15 0 Marvin 26.1 7 2026-09-18 -4-gamma-glutamylamino-butanoyl-BtrI SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 -4-hydroxy-2-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -4-hydroxy-2-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -4-hydroxy-2-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-hydroxy-L-lysine SMILE [NH3+]CCC(O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -4-hydroxy-L-lysine InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -4-hydroxy-L-lysine InChIKey ASYBZHICIMVQII-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 -4-hydroxybenzoate SMILE Oc1ccc(cc1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-18 -4-hydroxybenzoate InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-18 -4-hydroxybenzoate InChIKey FJKROLUGYXJWQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -4-hydroxyphenylheptadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PS 0 Marvin 26.1 7 2026-09-18 -4-hydroxyphenylnonadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PS 0 Marvin 26.1 7 2026-09-18 -4-isopropenyl-7-methyloxepan-2-one SMILE CC1CCC(CC(=O)O1)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -4-isopropenyl-7-methyloxepan-2-one InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-18 -4-isopropenyl-7-methyloxepan-2-one InChIKey DNWZWUWUDAGNJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4-propyl-L-prolyl-LmbN SMILE CCC[C@H]1C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N4O9PS 1 Marvin 26.1 7 2026-09-18 -421-DEHYDROGEISSOSCHIZINE SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -421-DEHYDROGEISSOSCHIZINE InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -421-DEHYDROGEISSOSCHIZINE InChIKey CUHFIPBCFIPFJM-JXSBNBLESA-O Marvin 26.1 7 2026-09-18 -44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChIKey UVNXFLZMQCAWCP-RCTKLBHESA-N Marvin 26.1 7 2026-09-18 -44-DIMETHYL-824-CHOLESTADIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-824-CHOLESTADIENOL InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-824-CHOLESTADIENOL InChIKey CHGIKSSZNBCNDW-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-812-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-814-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-18 -45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE SMILE O[C@H]1CSSC[C@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-18 -45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+ C4H8O2S2 0 Marvin 26.1 7 2026-09-18 -45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChIKey YPGMOWHXEQDBBV-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -4812-TRIMETHYLTRIDECANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -4812-TRIMETHYLTRIDECANOYL-COA InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -4812-TRIMETHYLTRIDECANOYL-COA InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-18 -4Fe-4S+1 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 -4Fe-4S+1 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 -4Fe-4S+1 InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4Fe-4S+2 SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -4Fe-4S+2 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -4Fe-4S+2 InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4Fe-4S+3 SMILE S.S.S.S.[Fe].[Fe+].[Fe+].[Fe+] Fe4S4 3 Marvin 26.1 7 2026-09-18 -4Fe-4S+3 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;3*+1;;;; Fe4S4 3 Marvin 26.1 7 2026-09-18 -4Fe-4S+3 InChIKey PWRIRGIOBMTIHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4H9FLUORENONE SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-18 -4H9FLUORENONE InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-18 -4H9FLUORENONE InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -4N-2mthio-5oxo-3Spyrrolidine-2-COOH-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1(NC(=O)C([NH3+])C1[S-])C=S C20H32N5O10PS3 0 Marvin 26.1 7 2026-09-18 -4R-4-2prime-dihydroxyisoflavans SMILE O[C@@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 -4R-Limonene-1-2-epoxides SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -4R-Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -4R-Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-18 -4S-4-2prime-dihydroxyisoflavans SMILE O[C@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 -4S-limonene-1-2-epoxides SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -4S-limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -4S-limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-18 -4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChIKey IMUGYKFHMJLTOU-WVZVXSGGSA-M Marvin 26.1 7 2026-09-18 -4Z-9Z-Hexadec-4-9-dienoyl-acp SMILE CCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 -4Z-9Z-Octadec-4-9-dienoyl-acp SMILE CCCCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -4a-Hydroxytetrahydroopteridines SMILE NC1=NC(=O)[C@]2(O)N[C@H](CNC2=N1)C(O)C(O)C[*] C9H14N5O4 0 Marvin 26.1 7 2026-09-18 -4alpha-Methyl-3-Oxosteroids SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31O 0 Marvin 26.1 7 2026-09-18 -4beta-Methyl-3-Oxosteroids SMILE 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InChI=1S/C20H32O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8,10,12,15,19,21-22H,1,6-7,9,11,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,15-12+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5-20-DiHETE InChIKey IWYJGYZCHKEPCK-DHYYJNSCSA-M Marvin 26.1 7 2026-09-18 -5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B SMILE CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 -5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B InChI InChI=1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3 C14H12O3S2 0 Marvin 26.1 7 2026-09-18 -5-3-HYDROXY-4-ACETOXYBUT-1-YNYL-22-B InChIKey PNRXZPUOVXRYEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP SMILE CC(=O)OCC(OC(C)=O)C#Cc1ccc(s1)-c1cccs1 C16H14O4S2 0 Marvin 26.1 7 2026-09-18 -5-34-DIACETOXYBUT-1-YNYL-22-BITHIOP InChI InChI=1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3 C16H14O4S2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -5-6-DiHETrE SMILE CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -5-6-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12- C20H33O4 -1 Marvin 26.1 7 2026-09-18 -5-6-DiHETrE InChIKey GFNYAPAJUNPMGH-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -5-6-DihydroUracil-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -5-6-diHETE SMILE CCCCC\C=C/C\C=C/C=C/C=C/C(O)C(O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5-6-diHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5-6-diHETE InChIKey UVZBUUTTYHTDRR-JIXRGSAKSA-M Marvin 26.1 7 2026-09-18 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C10H12O4 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-CONIFERYL-ALCOHOL InChI InChI=1S/C10H12O4/c1-14-9-6-7(3-2-4-11)5-8(12)10(9)13/h2-3,5-6,11-13H,4H2,1H3/b3-2+ C10H12O4 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-CONIFERYL-ALCOHOL InChIKey NPNAJGCZQBQWQZ-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -5-HYDROXY-CTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(O)C(=N)N=C1[O-] C9H11N3O15P3 -5 Marvin 26.1 7 2026-09-18 -5-HYDROXY-CTP InChI InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/p-5/t4-,5-,6-,8-/m1/s1 C9H11N3O15P3 -5 Marvin 26.1 7 2026-09-18 -5-HYDROXY-CTP InChIKey DMFODUNDODUQKK-UAKXSSHOSA-I Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)cc(O)c1O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULIC-ACID InChI InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1/b3-2+ C10H9O5 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULIC-ACID InChIKey YFXWTVLDSKSYLW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(O)c1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULOYL-COA InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -5-HYDROXY-FERULOYL-COA InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-I Marvin 26.1 7 2026-09-18 -5-HYDROXY-L-LYSINE SMILE [NH3+]CC(O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -5-HYDROXY-L-LYSINE InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -5-HYDROXY-L-LYSINE InChIKey YSMODUONRAFBET-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 -5-HYDROXY-PIPECOLATE SMILE OC1CCC([NH2+]C1)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-PIPECOLATE InChI InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-PIPECOLATE InChIKey RKEYKDXXZCICFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-HYDROXY-TRYPTOPHAN SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-TRYPTOPHAN InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -5-HYDROXY-TRYPTOPHAN InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETALDEHYDE SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETALDEHYDE InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETALDEHYDE InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETATE SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETATE InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYINDOLE_ACETATE InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-HYDROXYISOURATE SMILE O[C@@]12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYISOURATE InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1/t5-/m0/s1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYISOURATE InChIKey LTQYPAVLAYVKTK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOATE SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOATE InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOATE InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -5-HYDROXYPENTANOYL-COA InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -5-HYDROXYTHIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 -5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-18 -5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-18 -5-HYDROXYU34-TRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O13P2 -2 Marvin 26.1 7 2026-09-18 -5-HpEPE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-18 -5-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -5-HpEPE InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-18 -5-Hydroxy-23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2 -2 Marvin 26.1 7 2026-09-18 -5-Hydroxy-23S-rRNA-Cytosines2501 SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2 -2 Marvin 26.1 7 2026-09-18 -5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 -5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 -5-Hydroxy-heptanoyl-SpnB SMILE CCC(O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -5-Hydroxyfurocoumarins SMILE [O-]c1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C11O4 -1 Marvin 26.1 7 2026-09-18 -5-IODOPENTAPHOSPHONATE SMILE OP([O-])(=O)CCCCI C4H9IO3P -1 Marvin 26.1 7 2026-09-18 -5-IODOPENTAPHOSPHONATE InChI InChI=1S/C4H10IO3P/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)/p-1 C4H9IO3P -1 Marvin 26.1 7 2026-09-18 -5-IODOPENTAPHOSPHONATE InChIKey GLMSALLPLPLEGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-ISOBUTYLTHIORIBOSE SMILE CC(C)CSCC(O)C(O)C(O)C=O C9H18O4S 0 Marvin 26.1 7 2026-09-18 -5-ISOBUTYLTHIORIBOSE InChI InChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3 C9H18O4S 0 Marvin 26.1 7 2026-09-18 -5-ISOBUTYLTHIORIBOSE InChIKey YRYSTVYVSOLNOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-KETO-4-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 -5-KETO-4-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 -5-KETO-4-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-18 -5-L-GLUTAMYL-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)NC([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 -5-L-GLUTAMYL-L-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5 -1 Marvin 26.1 7 2026-09-18 -5-L-GLUTAMYL-PEPTIDE SMILE [NH3+][C@@H](CCC(=O)NC([*])C(=O)O[*])C([O-])=O C7H10N2O5 0 Marvin 26.1 7 2026-09-18 -5-METHOXYFURANOCOUMARIN SMILE COc1c2C=CC(=O)Oc2cc2occc12 C12H8O4 0 Marvin 26.1 7 2026-09-18 -5-METHOXYFURANOCOUMARIN InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 C12H8O4 0 Marvin 26.1 7 2026-09-18 -5-METHOXYFURANOCOUMARIN InChIKey BGEBZHIAGXMEMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-METHYL-BARBITURATE SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -5-METHYL-BARBITURATE InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-18 -5-METHYL-BARBITURATE InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-METHYL-DL-TRYPTOPHAN SMILE Cc1ccc2[nH]cc(CC([NH3+])C([O-])=O)c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -5-METHYL-DL-TRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -5-METHYL-DL-TRYPTOPHAN InChIKey HUNCSWANZMJLPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-METHYL-THF SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -5-METHYL-THF InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -5-METHYL-THF InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -5-METHYL-THF-GLU-N SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2 C20H23N7O5 -1 Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-SELENOURIDINE SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=[Se])N=C1[O-] C11H17N3O5Se 0 Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-SELENOURIDINE InChI InChI=1S/C11H17N3O5Se/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m1/s1 C11H17N3O5Se 0 Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-SELENOURIDINE InChIKey LKYNRXHIWDCZMH-FDDDBJFASA-N Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-THIOURIDINE SMILE C[NH2+]CCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H19N3O5S 0 Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-THIOURIDINE InChI InChI=1S/C12H19N3O5S/c1-13-3-2-6-4-15(12(21)14-10(6)19)11-9(18)8(17)7(5-16)20-11/h4,7-9,11,13,16-18H,2-3,5H2,1H3,(H,14,19,21)/t7-,8-,9-,11-/m1/s1 C12H19N3O5S 0 Marvin 26.1 7 2026-09-18 -5-METHYLAMINOMETHYL-2-THIOURIDINE InChIKey XSBMBRSZUADHCN-TURQNECASA-N Marvin 26.1 7 2026-09-18 -5-METHYLCYTOSINE-34-TRNA-PRECURSORS SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOADENOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C11H16N5O3S 1 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOADENOSINE InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O3S 1 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOADENOSINE InChIKey WUUGFSXJNOTRMR-IOSLPCCCSA-O Marvin 26.1 7 2026-09-18 -5-METHYLTHIOFORMYCIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c(N)ncnc12 C11H15N5O3S 0 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOFORMYCIN InChI InChI=1S/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1 C11H15N5O3S 0 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOFORMYCIN InChIKey MKHSXTZLSSHHQZ-LFAOKBQASA-N Marvin 26.1 7 2026-09-18 -5-METHYLTHIOINOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOINOSINE InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOINOSINE InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-18 -5-METHYLTHIOTUBERCIDIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)[nH+]cnc12 C12H17N4O3S 1 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOTUBERCIDIN InChI InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/p+1/t7-,8-,9-,12-/m1/s1 C12H17N4O3S 1 Marvin 26.1 7 2026-09-18 -5-METHYLTHIOTUBERCIDIN InChIKey WBPLMFVTQMIPLW-MFYTUXHUSA-O Marvin 26.1 7 2026-09-18 -5-Methoxyfurocoumarins SMILE COc1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C12H3O4 0 Marvin 26.1 7 2026-09-18 -5-Methyl-2-thiouracil54-in-tRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H12N2O11P2S -2 Marvin 26.1 7 2026-09-18 -5-Methyl-23S-rRNA-Cytosines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-Methyl-3-Hydroxyhexanoyl-ACP SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -5-Methyl-3-Oxohexanoyl-ACP SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -5-Methylcytosine-38-in-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-Methylcytosine-40-tRNA-Precursors SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-Methylcytosine-48-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-Methylcytosine-49-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-Methylcytosine-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C10H13N3O10P2 -2 Marvin 26.1 7 2026-09-18 -5-Methylhexanoyl-ACP SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -5-Methylhexenoyl-ACP SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -5-N-PROPYLTHIOADENOSINE SMILE CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H20N5O3S 1 Marvin 26.1 7 2026-09-18 -5-N-PROPYLTHIOADENOSINE InChI InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/p+1/t7-,9-,10-,13-/m1/s1 C13H20N5O3S 1 Marvin 26.1 7 2026-09-18 -5-N-PROPYLTHIOADENOSINE InChIKey IVGJMPBYPXLAAV-QYVSTXNMSA-O Marvin 26.1 7 2026-09-18 -5-O-INDOL-3-YLACETYL-MYO-ETCETERA SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-18 -5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-18(31)16(29)15(28)17(30)20(21)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-18 -5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChIKey CTIMKKNHIWVXHA-ICRLQBCGSA-N Marvin 26.1 7 2026-09-18 -5-O-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -5-O-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ C7H14O6 0 Marvin 26.1 7 2026-09-18 -5-O-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GWJPIIGYSA-N Marvin 26.1 7 2026-09-18 -5-OH-2-4-DIOXOPENTANOATE SMILE OCC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 -5-OH-2-4-DIOXOPENTANOATE InChI InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 -5-OH-2-4-DIOXOPENTANOATE InChIKey PHPQIPPBBQUFII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-OH-3-6-6-TriMe-Hept-2-enoyl-AprC SMILE C\C(C[C@H](O)C(C)(C)C)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -5-OXOHEXANOATE SMILE CC(=O)CCCC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-18 -5-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-18 -5-OXOHEXANOATE InChIKey MGTZCLMLSSAXLD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-OXOPROLINE SMILE [O-]C(=O)[C@@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 -5-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-18 -5-OXOPROLINE InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -5-P-BETA-D-RIBOSYL-AMINE SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-18 -5-P-BETA-D-RIBOSYL-AMINE InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-18 -5-P-BETA-D-RIBOSYL-AMINE InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-18 -5-P-NITROPHENYLTHIOADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H]1O C16H17N6O5S 1 Marvin 26.1 7 2026-09-18 -5-P-NITROPHENYLTHIOADENOSINE InChI InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/p+1/t10-,12-,13-,16-/m1/s1 C16H17N6O5S 1 Marvin 26.1 7 2026-09-18 -5-P-NITROPHENYLTHIOADENOSINE InChIKey FBKPPTASIYMHFC-XNIJJKJLSA-O Marvin 26.1 7 2026-09-18 -5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N=C([O-])CN=C[O-] C8H11N2O9P -4 Marvin 26.1 7 2026-09-18 -5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChI InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-4/t4-,6-,7-,8-/m1/s1 C8H11N2O9P -4 Marvin 26.1 7 2026-09-18 -5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChIKey VDXLUNDMVKSKHO-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -5-P-purine-mRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -5-PHOSPHO-RIBOSYL-GLYCINEAMIDE SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 -5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-18 -5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-18 -5-PHOSPHONOOXY-L-LYSINE SMILE [NH3+]CC(CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHONOOXY-L-LYSINE InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4?,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHONOOXY-L-LYSINE InChIKey WLPXLNNUXMDSPG-AKGZTFGVSA-M Marvin 26.1 7 2026-09-18 -5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3 -4 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE SMILE Nc1[nH+]cn(C2OC(COP([O-])([O-])=O)C(O)C2O)c1N C8H14N4O7P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChI InChI=1S/C8H15N4O7P/c9-6-7(10)12(2-11-6)8-5(14)4(13)3(19-8)1-18-20(15,16)17/h2-5,8,13-14H,1,9-10H2,(H2,15,16,17)/p-1 C8H14N4O7P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChIKey PKXUUULOGWWIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-18 -5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -5-Phospho-DNA SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 -5-Phospho-RNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -5-Phospho-terminated-DNAs SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2 -3 Marvin 26.1 7 2026-09-18 -5-Phosphomononucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2 -4 Marvin 26.1 7 2026-09-18 -5-Phosphooxy-L-glutamyl-tRNAGlln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O27P4 -4 Marvin 26.1 7 2026-09-18 -5-Phosphopolynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C5H6O9P2 -3 Marvin 26.1 7 2026-09-18 -5-Prime-Phosphate-Polynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H18O19P4 -5 Marvin 26.1 7 2026-09-18 -5-Prime-Phosphate-Terminated-RNA-DNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O15P3 -4 Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-18 -5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -5-UREIDO-4-IMIDAZOLE_CARBOXYLATE SMILE [O-]C(=[NH2+])Nc1[nH]c[nH+]c1C([O-])=O C5H6N4O3 0 Marvin 26.1 7 2026-09-18 -5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChI InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12) C5H6N4O3 0 Marvin 26.1 7 2026-09-18 -5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChIKey PQSKWIHIUOGLHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-VALEROLACTONE SMILE O=C1CCCCO1 C5H8O2 0 Marvin 26.1 7 2026-09-18 -5-VALEROLACTONE InChI InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 C5H8O2 0 Marvin 26.1 7 2026-09-18 -5-VALEROLACTONE InChIKey OZJPLYNZGCXSJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -5-carbo-me-ami-me-ur-34-tRNALeu SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2 -2 Marvin 26.1 7 2026-09-18 -5-hexenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -5-hexynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC#C C20H32N3O9PS 0 Marvin 26.1 7 2026-09-18 -5-hydroxyoligo-deoxyribonucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 -5-methoxyU34-tRNA SMILE COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O13P2 -2 Marvin 26.1 7 2026-09-18 -5-methoxycarbonylmethoxyU34-tRNA SMILE COC(=O)COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O15P2 -2 Marvin 26.1 7 2026-09-18 -5-methylcytosine2278-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-methylcytosine2870-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -5-oxyacetylU34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O15P2 -3 Marvin 26.1 7 2026-09-18 -5-phosphooligonucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -5 Marvin 26.1 7 2026-09-18 -5-pp-Ribonuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O13P3 -3 Marvin 26.1 7 2026-09-18 -5-ppp-Pur-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([*])=O C5H8O15P4 -4 Marvin 26.1 7 2026-09-18 -5-ppp-RiboNuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O16P4 -4 Marvin 26.1 7 2026-09-18 -5-prime-phospho-adenosine-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 -50S-Ribo-protein-L16-Hydroxylarginine SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 -50S-Ribosomal-subunit-protein-L16-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -512-DIHYDROXANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3Nc12)C([O-])=O)C([O-])=O C20H13N3O8 -2 Marvin 26.1 7 2026-09-18 -512-DIHYDROXANTHOMMATIN InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,18,23H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-,18?/m0/s1 C20H13N3O8 -2 Marvin 26.1 7 2026-09-18 -512-DIHYDROXANTHOMMATIN InChIKey DUZGAFQCONXUOJ-RFXRWSEHSA-L Marvin 26.1 7 2026-09-18 -56-DIHYDROXYINDOLE-2-CARBOXYLATE SMILE Oc1cc2cc([nH]c2cc1O)C([O-])=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -56-DIHYDROXYINDOLE-2-CARBOXYLATE InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -56-DIHYDROXYINDOLE-2-CARBOXYLATE InChIKey YFTGOBNOJKXZJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -56-Dihydrouracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -56-Dihydrouracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -56-Dihydrouracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -56-Dihydrouracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -56-Dihydrouracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -56-Dihydrouracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -5678-TETRAHYDROPTERIDINE SMILE NC1=[NH+]C(=O)[C-]2[NH2+][C@H](CNC2=N1)C(O)C(O)C[*] C9H15N5O3 1 Marvin 26.1 7 2026-09-18 -57222428-ERGOSTATETRAENOL SMILE CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H42O 0 Marvin 26.1 7 2026-09-18 -57222428-ERGOSTATETRAENOL InChI InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H42O 0 Marvin 26.1 7 2026-09-18 -57222428-ERGOSTATETRAENOL InChIKey SQFQJKZSFOZDJY-CVGLIYDESA-N Marvin 26.1 7 2026-09-18 -572428-ERGOSTATRIENOL SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 -572428-ERGOSTATRIENOL InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24?,25?,26?,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -572428-ERGOSTATRIENOL InChIKey ZEPNVCGPJXYABB-LSYBVYQNSA-N Marvin 26.1 7 2026-09-18 -5734-TETRAHYDROXYFLAVONE SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -5734-TETRAHYDROXYFLAVONE InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -5734-TETRAHYDROXYFLAVONE InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -574-TRIHYDROXY-3-METHOXYFLAVONE SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -574-TRIHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -574-TRIHYDROXY-3-METHOXYFLAVONE InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-Me-cob-MtrA SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-Me-cob-MtrA InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-Me-cob-MtrA InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-cob-MtrA SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-cob-MtrA InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -5OH-benzimidazolyl-cob-MtrA InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-18 -5Prime-OH-Terminated-DNAs SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6P -1 Marvin 26.1 7 2026-09-18 -5Prime-OH-Terminated-RNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -5Z-3-oxo-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -5Z-dodec-5-enoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -5Z-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 -5Z13E-15S-1115-DIHYDROXY-9-OXOPROS SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-18 -5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChI InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChIKey KAQKFAOMNZTLHT-OZUDYXHBSA-M Marvin 26.1 7 2026-09-18 -5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChIKey YCLHGWBUIYKBPM-ABXKVQRYSA-M Marvin 26.1 7 2026-09-18 -5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-18 -5Z7E9E14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -5Z7E9E14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 -5Z7E9E14Z17Z-EICOSAPENTAENOATE InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-18 -5Z8Z10E14Z-12S-12-HYDROPEROXYICOS SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-18 -5Z8Z11Z13E-15S-15-HYDROPEROXYICOS SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 -5Z8Z11Z14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-18 -5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-18 -5mCpG-sites SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C20H24N8O16P3 -3 Marvin 26.1 7 2026-09-18 -5prime-Hydroxy-Adenosine-3prime-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N5O7P 0 Marvin 26.1 7 2026-09-18 -5prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3 0 Marvin 26.1 7 2026-09-18 -5prime-Hydroxy-Guanosine-3prime-28S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 -5prime-Hydroxy-Guanosine-3prime-Pre-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 -5prime-Hydroxy-Guanosine-3prime-RNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8P -1 Marvin 26.1 7 2026-09-18 -6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2C(NC1)NC(=[NH2+])N=C2[O-] C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 -6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChI InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-7,11,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,10,13,14,17)/p-4/t4-,5?,6+,7?/m1/s1 C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-18 -6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChIKey NTKATOSHVDZIIF-JEUXIKPASA-J Marvin 26.1 7 2026-09-18 -6-2-N-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C23H38N2O17 1 Marvin 26.1 7 2026-09-18 -6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[*])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O C28H47N2O21 0 Marvin 26.1 7 2026-09-18 -6-7-Dihydrobiopterins SMILE CC(O)C(O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -6-7-Dihydrobiopterins InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -6-7-Dihydrobiopterins InChIKey ZHQJVZLJDXWFFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12?/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-18 -6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChIKey ZULNQPCZALKHMF-AZEMDONJSA-N Marvin 26.1 7 2026-09-18 -6-AMINOPENICILLANATE SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -6-AMINOPENICILLANATE InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-18 -6-AMINOPENICILLANATE InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 -6-AZAURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC([O-])=NC1=O C8H10N3O6 -1 Marvin 26.1 7 2026-09-18 -6-AZAURIDINE InChI InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H10N3O6 -1 Marvin 26.1 7 2026-09-18 -6-AZAURIDINE InChIKey WYXSYVWAUAUWLD-SHUUEZRQSA-M Marvin 26.1 7 2026-09-18 -6-Acetyl-Beta-D-Galactosides SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7 0 Marvin 26.1 7 2026-09-18 -6-CARBOXYHEX-2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -6-CARBOXYHEX-2-ENOYL-COA InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/b7-5+/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -6-CARBOXYHEX-2-ENOYL-COA InChIKey JLSPXYVUFSDGNY-RGWPIYMPSA-H Marvin 26.1 7 2026-09-18 -6-CHQ SMILE Oc1cc(O)c(O)c(Cl)c1 C6H5ClO3 0 Marvin 26.1 7 2026-09-18 -6-CHQ InChI InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H C6H5ClO3 0 Marvin 26.1 7 2026-09-18 -6-CHQ InChIKey GVZRJQSQNLOFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6-DEMETHYLSTERIGMATOCYSTIN SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-18 -6-DEMETHYLSTERIGMATOCYSTIN InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-18 -6-DEMETHYLSTERIGMATOCYSTIN InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-18 -6-DEOXY-D-GLUCOSE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -6-DEOXY-D-GLUCOSE InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -6-DEOXY-D-GLUCOSE InChIKey PNNNRSAQSRJVSB-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 -6-Dimethylallyladenosine37-tRNAs SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 -6-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H61O9 0 Marvin 26.1 7 2026-09-18 -6-Gly-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[*] C36H60O9 0 Marvin 26.1 7 2026-09-18 -6-H-5-I-2-methylhexanoates SMILE CC(CCC(CO)C(C)=C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -6-H-5-I-2-methylhexanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -6-H-5-I-2-methylhexanoates InChIKey QJXGZJIBSSFJPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -6-HYDROXY-3-HEXENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CCO C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -6-HYDROXY-3-HEXENOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -6-HYDROXY-3-HEXENOYL-COA InChIKey HZHMFZAKYSAIGU-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 -6-HYDROXY-NICOTINATE SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -6-HYDROXY-NICOTINATE InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -6-HYDROXY-NICOTINATE InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 -6-HYDROXYHEXAN-6-OLIDE SMILE OC1CCCCC(=O)O1 C6H10O3 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYHEXAN-6-OLIDE InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYHEXAN-6-OLIDE InChIKey FXIBGWAZMBWMLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6-HYDROXYMELLEIN SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYMELLEIN InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYMELLEIN InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -6-HYDROXYPROTOPINE SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYPROTOPINE InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-18 -6-HYDROXYPROTOPINE InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6-Hydroxy-3-isopropenylheptanoates SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-18 -6-Hydroxy-3-isopropenylheptanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -6-Hydroxy-3-isopropenylheptanoates InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -6-Hydroxy-37-dimethyloctanoate SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -6-Hydroxy-37-dimethyloctanoate InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 -6-Hydroxy-37-dimethyloctanoate InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -6-Hydroxy-Purine-Nucleotides SMILE OC1C(COP([O-])([O-])=O)OC(C1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -6-Hydroxy-Purine-Nucleotides InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -6-Hydroxy-Purine-Nucleotides InChIKey GRSZFWQUAKGDAV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -6-KESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -6-KESTOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -6-KESTOSE InChIKey ODEHMIGXGLNAKK-OESPXIITSA-N Marvin 26.1 7 2026-09-18 -6-LACTOYL-5678-TETRAHYDROPTERIN SMILE C[C@H](O)C(=O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -6-LACTOYL-5678-TETRAHYDROPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -6-LACTOYL-5678-TETRAHYDROPTERIN InChIKey HKCYZTKHPLJZDR-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 -6-METHOXYMELLEIN SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-18 -6-METHOXYMELLEIN InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-18 -6-METHOXYMELLEIN InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -6-METHYL-INDOLE SMILE Cc1ccc2cc[nH]c2c1 C9H9N 0 Marvin 26.1 7 2026-09-18 -6-METHYL-INDOLE InChI InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 -6-METHYL-INDOLE InChIKey ONYNOPPOVKYGRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -6-Methyl-3-Oxoheptanoyl-ACP SMILE CC(C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -6-Methyl-3-Oxooctanoyl-ACP SMILE CC[C@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -6-Methyl-Hept-2-enoyl-ACPs SMILE CC(C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -6-Methyl-Oct-2-enoyl-ACPs SMILE CC[C@H](C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PS 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-18 -7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-18 -7-7-Dichloro-3-OH-2-Me-Octanoyl-HctD SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40Cl2N3O10PS 0 Marvin 26.1 7 2026-09-18 -7-8-DIHYDROPTEROATE SMILE [O-]C(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 -7-8-DIHYDROPTEROATE InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-18 -7-8-DIHYDROPTEROATE InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -7-8-Dihydroneopterins SMILE OCC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -7-8-Dihydroneopterins InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18) C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -7-8-Dihydroneopterins InChIKey YQIFAMYNGGOTFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7-8-Dihydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)C(O)CCCCC[*] C27H49N3O11PS 0 Marvin 26.1 7 2026-09-18 -7-8-Dimethylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)c(C)ccc2C1=O C18H19O2 0 Marvin 26.1 7 2026-09-18 -7-ALPHA27-DIHYDROXYCHOLESTEROL SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -7-ALPHA27-DIHYDROXYCHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -7-ALPHA27-DIHYDROXYCHOLESTEROL InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-18 -7-AMINOMETHYL-7-DEAZAGUANINE SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -7-AMINOMETHYL-7-DEAZAGUANINE InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H10N5O 1 Marvin 26.1 7 2026-09-18 -7-AMINOMETHYL-7-DEAZAGUANINE InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -7-Beta-Hydroxysteroids SMILE CC12CCC3C(C1CCC2[*])[C@@H](O)CC1CCCCC31C C19H31O 0 Marvin 26.1 7 2026-09-18 -7-CYANO-7-DEAZAGUANINE SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-18 -7-CYANO-7-DEAZAGUANINE InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H4N5O -1 Marvin 26.1 7 2026-09-18 -7-CYANO-7-DEAZAGUANINE InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7-DEOXYLOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12 C17H26O9 0 Marvin 26.1 7 2026-09-18 -7-DEOXYLOGANIN InChI InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O9 0 Marvin 26.1 7 2026-09-18 -7-DEOXYLOGANIN InChIKey KMHXLGLJTQHEIM-OUEWTLASSA-N Marvin 26.1 7 2026-09-18 -7-Deazapurines SMILE c1cc2cnc[nH]c2n1 C6H5N3 0 Marvin 26.1 7 2026-09-18 -7-Deazapurines InChI InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9) C6H5N3 0 Marvin 26.1 7 2026-09-18 -7-Deazapurines InChIKey JJTNLWSCFYERCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -7-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -7-HDoHE InChIKey OZXAIGIRPOOJTI-XJAVJPOHSA-M Marvin 26.1 7 2026-09-18 -7-HETE SMILE CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -7-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -7-HETE InChIKey RXLAEFPIBOZBTL-UNXCDKAXSA-M Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID SMILE Oc1cccc2C(CC([O-])=O)C([O-])=[NH+]c12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChIKey RBODBEHKWJZUBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO SMILE OC[C@H]1O[C@@H](Oc2cccc3C(CC([O-])=O)C([O-])=[NH+]c23)[C@H](O)[C@@H](O)[C@@H]1O C16H18NO9 -1 Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChI InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/p-1/t7?,9-,12-,13+,14-,16-/m1/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-18 -7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChIKey GJXGLYODFWLYHO-PNNKGAHQSA-M Marvin 26.1 7 2026-09-18 -7-Hydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)CCCCCC[*] C27H49N3O10PS 0 Marvin 26.1 7 2026-09-18 -7-METHYL-3-OXOOCTANOYL-COA SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -7-METHYL-3-OXOOCTANOYL-COA InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -7-METHYL-3-OXOOCTANOYL-COA InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -7-METHYLGUANOSINE-5-PHOSPHATE SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 -7-METHYLGUANOSINE-5-PHOSPHATE InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-18 -7-METHYLGUANOSINE-5-PHOSPHATE InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C11H15N5O14P3 -2 Marvin 26.1 7 2026-09-18 -7-METHYLXANTHINE SMILE Cn1cnc2nc(O)nc(O)c12 C6H6N4O2 0 Marvin 26.1 7 2026-09-18 -7-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) C6H6N4O2 0 Marvin 26.1 7 2026-09-18 -7-METHYLXANTHINE InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7-METHYLXANTHOSINE SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([O-])[nH+]c([O-])c12 C11H14N4O6 0 Marvin 26.1 7 2026-09-18 -7-METHYLXANTHOSINE InChI InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/t4-,6-,7-,10-/m1/s1 C11H14N4O6 0 Marvin 26.1 7 2026-09-18 -7-METHYLXANTHOSINE InChIKey SYPRQIWERSQQNL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -7-Methyl-3-Oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -7-Methyl-Oct-2-enoyl-ACPs SMILE CC(C)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PS 0 Marvin 26.1 7 2026-09-18 -7-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2cc(C)ccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 -7-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2cc(C)ccc2C1=O C17H17O2 0 Marvin 26.1 7 2026-09-18 -7-Methyloctanoyl-ACPs SMILE CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -7-O-ACETYLSALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-18 -7-O-ACETYLSALUTARIDINOL InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-18 -7-O-ACETYLSALUTARIDINOL InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-18 -7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O C26H27O14 -1 Marvin 26.1 7 2026-09-18 -7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-18 -7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChIKey NTDLXWMIWOECHG-WJIQGHJMSA-M Marvin 26.1 7 2026-09-18 -7-O-METHYLLUTEONE SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-18 -7-O-METHYLLUTEONE InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-18 -7-O-METHYLLUTEONE InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-18 -7-O-PHOSPHOHYGROMYCIN-B SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -7-O-PHOSPHOHYGROMYCIN-B InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -7-O-PHOSPHOHYGROMYCIN-B InChIKey DDJWTKQJOKVHBW-GNNWKVJVSA-O Marvin 26.1 7 2026-09-18 -7-Oxoheptanoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC=O C21H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -7-Oxosteroids SMILE CC12CCC3C(C1CCC2[*])C(=O)CC1CCCCC31C C19H29O 0 Marvin 26.1 7 2026-09-18 -7-dihydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O6 -1 Marvin 26.1 7 2026-09-18 -7-dihydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O6 -1 Marvin 26.1 7 2026-09-18 -7-hydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O5 -1 Marvin 26.1 7 2026-09-18 -7-hydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O5 -1 Marvin 26.1 7 2026-09-18 -7-hydroxyisoflavones SMILE Oc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C15H4O3 0 Marvin 26.1 7 2026-09-18 -7-hydroxyisoflavonoids SMILE [O-]c1ccc2C(=O)C(=COc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 -7-hydroxyisoflavonoids InChI InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-18 -7-hydroxyisoflavonoids InChIKey WMKOZARWBMFKAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -7-isopropyl-4-methyloxepan-2-ones SMILE CC(C)C1CCC(C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -7-isopropyl-4-methyloxepan-2-ones InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 -7-isopropyl-4-methyloxepan-2-ones InChIKey GGAXPLCKKANQED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -7-methoxyisoflavones SMILE COc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C16H6O3 0 Marvin 26.1 7 2026-09-18 -7-methyl-3-oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PS 0 Marvin 26.1 7 2026-09-18 -78-DIHYDROXYCOUMARIN SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-18 -78-DIHYDROXYCOUMARIN InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-18 -78-DIHYDROXYCOUMARIN InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -78-Dihydropteridines SMILE NC1=NC2=C(N=C(CN2)C(O)C(O)C[*])C(=O)N1 C9H12N5O3 0 Marvin 26.1 7 2026-09-18 -7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-18 -7Z-3-oxo-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -7Z-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -8-15-DiHETE SMILE CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-15-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-15-DiHETE InChIKey NNPWRKSGORGTIM-RCDCWWQHSA-M Marvin 26.1 7 2026-09-18 -8-20-DiHETE SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-20-DiHETE InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-20-DiHETE InChIKey AEHUQHOABRTKBQ-CXUYTRDMSA-M Marvin 26.1 7 2026-09-18 -8-9-DiHETE SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-9-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,13-10- C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-9-DiHETE InChIKey NXFSSCYFERVGJQ-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 -8-9-DiHETrE SMILE CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-18 -8-9-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-18 -8-9-DiHETrE InChIKey DCJBINATHQHPKO-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 -8-AMINO-7-OXONONANOATE SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-18 -8-AMINO-7-OXONONANOATE InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-18 -8-AMINO-7-OXONONANOATE InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -8-APO-BETA-CAROTENOL SMILE C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H42O 0 Marvin 26.1 7 2026-09-18 -8-APO-BETA-CAROTENOL InChI InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H42O 0 Marvin 26.1 7 2026-09-18 -8-APO-BETA-CAROTENOL InChIKey YKSARTKNUYWHKA-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 -8-C-glucosyl-flavone SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2C(=O)C([*])=C(Oc12)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9 -1 Marvin 26.1 7 2026-09-18 -8-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -8-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-18 -8-HDoHE InChIKey ZHBVYDMSPDDAKE-VTIZNUJUSA-M Marvin 26.1 7 2026-09-18 -8-HEPE SMILE CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -8-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -8-HEPE InChIKey WLOUCHKFBGGNEB-GXIKJMEPSA-M Marvin 26.1 7 2026-09-18 -8-HETE SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -8-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-18 -8-HETE InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 -8-HETrE SMILE CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -8-HETrE InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 -8-HETrE InChIKey SKIQVURLERJJCK-SFULQBOPSA-M Marvin 26.1 7 2026-09-18 -8-HPETE SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -8-HPETE InChIKey QQUFCXFFOZDXLA-HEJOTXCHSA-M Marvin 26.1 7 2026-09-18 -8-HPODE SMILE CCCCC\C=C/C\C=C/C(CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -8-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11- C18H31O4 -1 Marvin 26.1 7 2026-09-18 -8-HPODE InChIKey RGJSGXNKRWWCOQ-BKIWZHBDSA-M Marvin 26.1 7 2026-09-18 -8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -8-HYDROXYQUINOLINE SMILE Oc1cccc2cccnc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 -8-HYDROXYQUINOLINE InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 -8-HYDROXYQUINOLINE InChIKey MCJGNVYPOGVAJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -8-Hydroxyfurocoumarins SMILE Oc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C11HO4 0 Marvin 26.1 7 2026-09-18 -8-Methoxyfurocoumarins SMILE COc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C12H3O4 0 Marvin 26.1 7 2026-09-18 -8-Methyl-3-Oxo-Decanoyl-ACPs SMILE CC[C@H](C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -8-Methyl-3-Oxononanoyl-ACPs SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -8-Methyl-Dec-2-enoyl-ACPs SMILE CC[C@H](C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -8-Methyl-Non-2-enoyl-ACPs SMILE CC(C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -8-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2c(C)cccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 -8-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)cccc2C1=O C17H17O2 0 Marvin 26.1 7 2026-09-18 -8-Methylnonanoyl-ACPs SMILE CC(C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -8-OXOCOFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O5 0 Marvin 26.1 7 2026-09-18 -8-OXOCOFORMYCIN InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8-,9-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-18 -8-OXOCOFORMYCIN InChIKey KTJBZZQXMDSXRU-PNHWDRBUSA-N Marvin 26.1 7 2026-09-18 -8-Oxo-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-Oxo-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-Oxo-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -8-SELENO-OCTANOATE SMILE [O-]C(=O)CCCCCCC[SeH] C8H15O2Se -1 Marvin 26.1 7 2026-09-18 -8-SELENO-OCTANOATE InChI InChI=1S/C8H16O2Se/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2Se -1 Marvin 26.1 7 2026-09-18 -8-SELENO-OCTANOATE InChIKey ACMOVNIKRZBUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -8-THIO-OCTANOATE SMILE [O-]C(=O)CCCCCCCS C8H15O2S -1 Marvin 26.1 7 2026-09-18 -8-THIO-OCTANOATE InChI InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2S -1 Marvin 26.1 7 2026-09-18 -8-THIO-OCTANOATE InChIKey FYEMIKRWWMYBFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -8-hydroxy-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -8-hydroxy-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -8-hydroxy-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -8-hydroxy-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-hydroxy-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -8-hydroxy-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -8-methyl-3-oxononanoyl-ACP SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -8-oxo-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -8-oxo-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -8-oxo-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -8C-Glc-2-hydroxyeriodictyol SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)c(O)c2)c1O C21H22O12 0 Marvin 26.1 7 2026-09-18 -8C-Glc-2-hydroxyeriodictyol InChI InChI=1S/C21H22O12/c22-6-14-17(29)19(31)20(32)21(33-14)16-13(28)5-12(27)15(18(16)30)11(26)4-9(24)7-1-2-8(23)10(25)3-7/h1-3,5,14,17,19-23,25,27-32H,4,6H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-18 -8C-Glc-2-hydroxyeriodictyol InChIKey XAPBOCJASKMWEF-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 -8FE-7S SMILE [*]S1[Fe]23S4[Fe](S5[Fe]([*])([*])S2[Fe]45[*])S([*])[Fe]24S5[Fe]6([*])S7[Fe]5([*])S32[Fe]17S46 Fe8H8S9 0 Marvin 26.1 7 2026-09-18 -9--OR-1016-DIHYDROXYPALMITATE SMILE OCCCCCCC(O)CCCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 -9--OR-1016-DIHYDROXYPALMITATE InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 -9--OR-1016-DIHYDROXYPALMITATE InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -9-CIS11-TRANS-OCTADECADIENOATE SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 -9-CIS11-TRANS-OCTADECADIENOATE InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 -9-CIS11-TRANS-OCTADECADIENOATE InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-18 -9-Decenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -9-Decynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC#C C24H40N3O9PS 0 Marvin 26.1 7 2026-09-18 -9-HEPE SMILE CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -9-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -9-HEPE InChIKey OXOPDAZWPWFJEW-IMCWFPBLSA-M Marvin 26.1 7 2026-09-18 -9-HETE SMILE 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Marvin 26.1 7 2026-09-18 -9-HOTrE InChIKey RIGGEAZDTKMXSI-CUHSZNQNSA-M Marvin 26.1 7 2026-09-18 -9-HPETE SMILE CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -9-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-18 -9-HPETE InChIKey LIYCOTUUWOESJK-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 -9-HPODE SMILE CCCCC\C=C/C=C/C(CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -9-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ C18H31O4 -1 Marvin 26.1 7 2026-09-18 -9-HPODE InChIKey JGUNZIWGNMQSBM-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 -9-Hydroxynonanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCO C23H42N3O10PS 0 Marvin 26.1 7 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UBPVOHPZRZIJHM-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 -ACIFLUORFEN SMILE [O-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-18 -ACIFLUORFEN InChI InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/p-1 C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-18 -ACIFLUORFEN InChIKey NUFNQYOELLVIPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ACP-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ACROLEIN SMILE C=CC=O C3H4O 0 Marvin 26.1 7 2026-09-18 -ACROLEIN InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 C3H4O 0 Marvin 26.1 7 2026-09-18 -ACROLEIN InChIKey HGINCPLSRVDWNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ACRYLAMIDE SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-18 -ACRYLAMIDE InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-18 -ACRYLAMIDE InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ACRYLATE SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-18 -ACRYLATE InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-18 -ACRYLATE InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ACRYLONITRILE SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-18 -ACRYLONITRILE InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-18 -ACRYLONITRILE InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ACRYLYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ACRYLYL-COA InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ACRYLYL-COA InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -ACTINOMYCIN SMILE CC1=C2Oc3c(C)ccc(C(=O)N[*])c3N=C2C(C(=O)N[*])=C(N)C1=O C16H12N4O4 0 Marvin 26.1 7 2026-09-18 -ACTINOMYCIN-D SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 -ACTINOMYCIN-D InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/p-3/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1 C62H83N12O16 -3 Marvin 26.1 7 2026-09-18 -ACTINOMYCIN-D InChIKey RJURFGZVJUQBHK-IIXSONLDSA-K Marvin 26.1 7 2026-09-18 -ACTINOMYCINIC-MONOLACTONE SMILE CC(C)[C@@H](N=C([O-])[C@H](N=C([O-])C1=C(N)C(=O)C(C)=C2Oc3c(C)ccc(C(O)=N[C@H]4[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5CCCN5C(=O)[C@H](N=C4[O-])C(C)C)c3N=C12)C(C)O)C(=O)N1CCC[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C([O-])=O C62H84N12O17 -4 Marvin 26.1 7 2026-09-18 -ACTINOMYCINIC-MONOLACTONE InChI InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/p-4/t33?,34-,36+,37+,42-,43-,44-,45+,48+,49+/m1/s1 C62H84N12O17 -4 Marvin 26.1 7 2026-09-18 -ACTINOMYCINIC-MONOLACTONE InChIKey RWUXYUFLKBITPJ-SRJGHJCNSA-J Marvin 26.1 7 2026-09-18 -ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -ACYL-SN-GLYCEROL-3P SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7P -2 Marvin 26.1 7 2026-09-18 -ACYL1-6GALBETA1-3ACYL2GRO SMILE O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C12H15O11 0 Marvin 26.1 7 2026-09-18 -ACYLCHLORIDE SMILE ClC([*])=O CClO 0 Marvin 26.1 7 2026-09-18 -ACYLDOLICHOL SMILE C[C@H](CCOC([*])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C81H131O2 0 Marvin 26.1 7 2026-09-18 -ADENINE SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-18 -ADENINE InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-18 -ADENINE InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H14N5O4 1 Marvin 26.1 7 2026-09-18 -ADENOSINE InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O4 1 Marvin 26.1 7 2026-09-18 -ADENOSINE InChIKey OIRDTQYFTABQOQ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -ADENOSINE-5-CARBOXAMIDE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=N C10H12N6O4 0 Marvin 26.1 7 2026-09-18 -ADENOSINE-5-CARBOXAMIDE InChI InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1 C10H12N6O4 0 Marvin 26.1 7 2026-09-18 -ADENOSINE-5-CARBOXAMIDE InChIKey BLMHAOGGJQDPLX-LKCKTBJASA-N Marvin 26.1 7 2026-09-18 -ADENOSINE5TRIPHOSPHO5ADENOSINE SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 -ADENOSINE5TRIPHOSPHO5ADENOSINE InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-18 -ADENOSINE5TRIPHOSPHO5ADENOSINE InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 -ADENOSINE_DIPHOSPHATE_RIBOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -ADENOSINE_DIPHOSPHATE_RIBOSE InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -ADENOSINE_DIPHOSPHATE_RIBOSE InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-18 -ADENOSYL-HOMO-CYS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -ADENOSYL-HOMO-CYS InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-18 -ADENOSYL-HOMO-CYS InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-18 -ADENOSYL-P4 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -ADENOSYL-P4 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-18 -ADENOSYL-P4 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN InChI InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59+,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN InChIKey ZIHHMGTYZOSFRC-DOBZORSKSA-M Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN-5-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN-5-P InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBALAMIN-5-P InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE InChIKey KQZHSHCNBBCLJA-QMUWONGRSA-L Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-GDP SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-GDP InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-GDP InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-P InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-18 -ADENOSYLCOBINAMIDE-P InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-18 -ADENYLOSUCC SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 -ADENYLOSUCC InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5-,6+,9+,10+,13+/m0/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-18 -ADENYLOSUCC InChIKey OFBHPPMPBOJXRT-VWJPMABRSA-J Marvin 26.1 7 2026-09-18 -ADIPATE SMILE [O-]C(=O)CCCCC([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-18 -ADIPATE InChI InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-18 -ADIPATE InChIKey WNLRTRBMVRJNCN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -ADP InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -ADP-Aldoses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2 -1 Marvin 26.1 7 2026-09-18 -ADP-D-GLUCOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -ADP-D-GLUCOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -ADP-D-GLUCOSE InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-18 -ADP-D-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -ADP-D-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -ADP-D-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-18 -ADP-D-ribosyl-nitrogen-reductases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2 1 Marvin 26.1 7 2026-09-18 -ADP-L-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -ADP-L-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -ADP-L-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-18 -ADP-MANNOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -ADP-MANNOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -ADP-MANNOSE InChIKey WFPZSXYXPSUOPY-RYRBFGMPSA-M Marvin 26.1 7 2026-09-18 -ADP-SUGARS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2 -1 Marvin 26.1 7 2026-09-18 -ADT SMILE [NH2+]=C1NCCCS1 C4H9N2S 1 Marvin 26.1 7 2026-09-18 -ADT InChI InChI=1S/C4H8N2S/c5-4-6-2-1-3-7-4/h1-3H2,(H2,5,6)/p+1 C4H9N2S 1 Marvin 26.1 7 2026-09-18 -ADT InChIKey PQXQEOIFIUJLIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -AEROBACTIN SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -AEROBACTIN InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-18 -AEROBACTIN InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-18 -AG+ SMILE [Ag+] Ag 1 Marvin 26.1 7 2026-09-18 -AG+ InChI InChI=1S/Ag/q+1 Ag 1 Marvin 26.1 7 2026-09-18 -AG+ InChIKey FOIXSVOLVBLSDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AG2SO4 SMILE [Ag+].[Ag+].[O-]S([O-])(=O)=O Ag2O4S 0 Marvin 26.1 7 2026-09-18 -AG2SO4 InChI InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Ag2O4S 0 Marvin 26.1 7 2026-09-18 -AG2SO4 InChIKey YPNVIBVEFVRZPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -AGARITINE SMILE [NH3+][C@@H](CCC([O-])=NNc1ccc(CO)cc1)C([O-])=O C12H16N3O4 -1 Marvin 26.1 7 2026-09-18 -AGARITINE InChI InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/p-1/t10-/m0/s1 C12H16N3O4 -1 Marvin 26.1 7 2026-09-18 -AGARITINE InChIKey SRSPQXBFDCGXIZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -AGMATHINE SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-18 -AGMATHINE InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-18 -AGMATHINE InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -AICAR SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 -AICAR InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-18 -AICAR InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -ALA-GLY InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -ALA-GLY InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -ALA-GLY-ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=NCC([O-])=O C10H15N4O5 -3 Marvin 26.1 7 2026-09-18 -ALA-GLY-ALA-GLY InChI InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/p-3/t5-,6-/m0/s1 C10H15N4O5 -3 Marvin 26.1 7 2026-09-18 -ALA-GLY-ALA-GLY InChIKey VWEWCZSUWOEEFM-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -ALA-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ALANYL-POLYGLYCEROLPHOSPHATE SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[*])COP([O-])(=O)O[*] C6H12NO7P 0 Marvin 26.1 7 2026-09-18 -ALBENDAZOLE SMILE CCCSc1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O2S 0 Marvin 26.1 7 2026-09-18 -ALBENDAZOLE InChI InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O2S 0 Marvin 26.1 7 2026-09-18 -ALBENDAZOLE InChIKey HXHWSAZORRCQMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALBENDAZOLE-S-OXIDE SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -ALBENDAZOLE-S-OXIDE InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -ALBENDAZOLE-S-OXIDE InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALDOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H28O5 0 Marvin 26.1 7 2026-09-18 -ALDOSTERONE InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 -ALDOSTERONE InChIKey PQSUYGKTWSAVDQ-ZVIOFETBSA-N Marvin 26.1 7 2026-09-18 -ALENDRONATE SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 -ALENDRONATE InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-18 -ALENDRONATE InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ALGINATE SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O[C@H]1O[*])C([O-])=O C30H35O31 -5 Marvin 26.1 7 2026-09-18 -ALIZARIN SMILE Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O C14H8O4 0 Marvin 26.1 7 2026-09-18 -ALIZARIN InChI InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H C14H8O4 0 Marvin 26.1 7 2026-09-18 -ALIZARIN InChIKey RGCKGOZRHPZPFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALKYL-CINNAMATE SMILE [*]OC(=O)\C=C\c1ccccc1 C9H7O2 0 Marvin 26.1 7 2026-09-18 -ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC[*] C6H15NO6P 0 Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEXAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-18 -ALL-TRANS-PENTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-18 -ALLANTOATE SMILE [O-]C(=[NH2+])NC(NC([O-])=[NH2+])C([O-])=O C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 -ALLANTOATE InChI InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C4H7N4O4 -1 Marvin 26.1 7 2026-09-18 -ALLANTOATE InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ALLANTOIN SMILE [O-]C(=[NH2+])NC1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -ALLANTOIN InChIKey POJWUDADGALRAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ALLO-THR SMILE CC(O)C([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -ALLO-THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 -ALLO-THR InChIKey AYFVYJQAPQTCCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALLOCRYPTOPINE SMILE COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC C21H23NO5 0 Marvin 26.1 7 2026-09-18 -ALLOCRYPTOPINE InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 C21H23NO5 0 Marvin 26.1 7 2026-09-18 -ALLOCRYPTOPINE InChIKey HYBRYAPKQCZIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALLOLACTOSE SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -ALLOLACTOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -ALLOLACTOSE InChIKey DLRVVLDZNNYCBX-VDGMBKLFSA-N Marvin 26.1 7 2026-09-18 -ALLOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -ALLOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -ALLOSE InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 -ALLYL-ALCOHOL SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-18 -ALLYL-ALCOHOL InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-18 -ALLYL-ALCOHOL InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALLYLTHIOUREA SMILE [S-]C(=[NH2+])NCC=C C4H8N2S 0 Marvin 26.1 7 2026-09-18 -ALLYLTHIOUREA InChI InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) C4H8N2S 0 Marvin 26.1 7 2026-09-18 -ALLYLTHIOUREA InChIKey HTKFORQRBXIQHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ALLYSINE SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -ALLYSINE InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -ALLYSINE InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D- SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10 0 Marvin 26.1 7 2026-09-18 -ALPHA-ACIDS SMILE CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C17H20O5 -1 Marvin 26.1 7 2026-09-18 -ALPHA-AMINOPHENYL-GLYOXYLATE SMILE Nc1ccccc1C(=O)C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -ALPHA-AMINOPHENYL-GLYOXYLATE InChI InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -ALPHA-AMINOPHENYL-GLYOXYLATE InChIKey MQMWPBBDMIYYMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ALPHA-ANDROSTAN-3BETA17BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 -ALPHA-ANDROSTAN-3BETA17BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 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InChI=1S/C8H10N2O4/c9-5(8(13)14)3-10-2-1-6(11)7(12)4-10/h1-2,4-5,12H,3,9H2,(H,13,14)/t5-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -AMINO-ETCETERA-PYRIDIN-1-YL-PROPANOATE InChIKey WZNJWVWKTVETCG-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -AMINO-HYDROXY-OHPROPYL_DIHYDROPTERIDIN SMILE OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)C1=NC2=C(NC1)NC(=[NH2+])NC2O C9H15N5O13P3 -3 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXY-OHPROPYL_DIHYDROPTERIDIN InChI InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,8,11,15-17H,1-2H2,(H,21,22)(H,23,24)(H3,10,13,14)(H2,18,19,20)/p-3 C9H15N5O13P3 -3 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXY-OHPROPYL_DIHYDROPTERIDIN InChIKey AHARDFRAPCZVIP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYL-PYR-P SMILE CC1=NC=C(COP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYL-PYR-P InChI InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYL-PYR-P InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-18 -AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -AMINO-IMIDAZOLE SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-18 -AMINO-IMIDAZOLE InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-18 -AMINO-IMIDAZOLE InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AMINO-OXOBUT SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -AMINO-OXOBUT InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 -AMINO-OXOBUT InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -AMINO-PARATHION SMILE CCOP(=S)(OCC)Oc1ccc(N)cc1 C10H16NO3PS 0 Marvin 26.1 7 2026-09-18 -AMINO-PARATHION InChI InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 C10H16NO3PS 0 Marvin 26.1 7 2026-09-18 -AMINO-PARATHION InChIKey XIZOTXGJXSTQDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO C9H16N4O6 0 Marvin 26.1 7 2026-09-18 -AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChI InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C9H16N4O6 0 Marvin 26.1 7 2026-09-18 -AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChIKey XKQZIXVJVUPORE-RPDRRWSUSA-N Marvin 26.1 7 2026-09-18 -AMINOACYL-PHOSPHATIDYLGLYCEROL SMILE [NH3+][C@@H]([*])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H15NO11P 0 Marvin 26.1 7 2026-09-18 -AMINOBUT-CPD SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -AMINOBUT-CPD InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 -AMINOBUT-CPD InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AMINOHYDROQUINONE SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -AMINOHYDROQUINONE InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -AMINOHYDROQUINONE InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AMINOMALONATE SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -AMINOMALONATE InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -AMINOMALONATE InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -AMINOMETHYLDIHYDROLIPOYL-GCVH SMILE [NH3+]CSCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C15H31N3O2S2 2 Marvin 26.1 7 2026-09-18 -AMMONIA SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 -AMMONIA InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 -AMMONIA InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -AMMONIUM SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-18 -AMMONIUM InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-18 -AMMONIUM InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -AMP InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -AMP InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -AMP-LYSINE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C(C)[O-] C19H29N7O9P -1 Marvin 26.1 7 2026-09-18 -AMP-LYSINE InChI InChI=1S/C19H30N7O9P/c1-10(27)25-11(19(30)33-2)5-3-4-6-24-36(31,32)34-7-12-14(28)15(29)18(35-12)26-9-23-13-16(20)21-8-22-17(13)26/h8-9,11-12,14-15,18,28-29H,3-7H2,1-2H3,(H,25,27)(H2,20,21,22)(H2,24,31,32)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H29N7O9P -1 Marvin 26.1 7 2026-09-18 -AMP-LYSINE InChIKey AFMFBMLZLNTTTL-URQYDQELSA-M Marvin 26.1 7 2026-09-18 -AMP-MOR SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N2CCOCC2)[C@@H](O)[C@H]1O C14H21N6O7P 0 Marvin 26.1 7 2026-09-18 -AMP-MOR InChI InChI=1S/C14H21N6O7P/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 C14H21N6O7P 0 Marvin 26.1 7 2026-09-18 -AMP-MOR InChIKey XXDDQPLHHUHJOU-IDTAVKCVSA-N Marvin 26.1 7 2026-09-18 -AMP-NH2 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -AMP-NH2 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-18 -AMP-NH2 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -AN-ALPHA-L-FUCOSIDE SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -ANDROST4ENE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 -ANDROST4ENE InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -ANDROST4ENE InChIKey AEMFNILZOJDQLW-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -ANDROSTAN-3-ALPHA17-BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 -ANDROSTAN-3-ALPHA17-BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -ANDROSTAN-3-ALPHA17-BETA-DIOL InChIKey CBMYJHIOYJEBSB-JBDJBKRMSA-N Marvin 26.1 7 2026-09-18 -ANDROSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 -ANDROSTERONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-18 -ANDROSTERONE InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N Marvin 26.1 7 2026-09-18 -ANHYDROTETRACYCLINE SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -ANHYDROTETRACYCLINE InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-18 -ANHYDROTETRACYCLINE InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-18 -ANILIDE SMILE [*]C(=O)Nc1ccccc1 C7H6NO 0 Marvin 26.1 7 2026-09-18 -ANILINE SMILE Nc1ccccc1 C6H7N 0 Marvin 26.1 7 2026-09-18 -ANILINE InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 C6H7N 0 Marvin 26.1 7 2026-09-18 -ANILINE InChIKey PAYRUJLWNCNPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ANTHOCYANIDIN-3-O-D-GLUCOSIDE SMILE OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10 0 Marvin 26.1 7 2026-09-18 -ANTHRANILATE SMILE Nc1ccccc1C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -ANTHRANILATE InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -ANTHRANILATE InChIKey RWZYAGGXGHYGMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ANTIMONITE SMILE O.O.O.[SbH3] H3O3Sb 0 Marvin 26.1 7 2026-09-18 -ANTIMONITE InChI InChI=1S/3H2O.Sb.3H/h3*1H2;;;; H3O3Sb 0 Marvin 26.1 7 2026-09-18 -ANTIMONITE InChIKey YIYNTONVRYXBQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -AON-Lys-Protein SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3 2 Marvin 26.1 7 2026-09-18 -AP-Site-Created SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2 -2 Marvin 26.1 7 2026-09-18 -APIGENIN SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -APIGENIN InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -APIGENIN InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-BETA-D-GLUCOSIDE InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-BETA-D-GLUCOSIDE InChIKey KMOUJOKENFFTPU-QNDFHXLGSA-M Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-NEOHESPERIDOSIDE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H29O14 -1 Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-NEOHESPERIDOSIDE InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O14 -1 Marvin 26.1 7 2026-09-18 -APIGENIN-7-O-NEOHESPERIDOSIDE InChIKey RPMNUQRUHXIGHK-PYXJVEIZSA-M Marvin 26.1 7 2026-09-18 -APO-CITRATE-LYASE SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -APS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 -APS InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-18 -APS InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -AQUACOBIIIALAMIN SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 -AQUACOBIIIALAMIN InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-18 -AQUACOBIIIALAMIN InChIKey YOZNUFWCRFCGIH-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 -ARABINOSE SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -ARABINOSE InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-18 -ARABINOSE-5P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -ARABINOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -ARABINOSE-5P InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 -ARACHIDIC_ACID SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 -ARACHIDIC_ACID InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 -ARACHIDIC_ACID InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ARACHIDONIC_ACID SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O2 -1 Marvin 26.1 7 2026-09-18 -ARACHIDONIC_ACID InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15- C20H31O2 -1 Marvin 26.1 7 2026-09-18 -ARACHIDONIC_ACID InChIKey YZXBAPSDXZZRGB-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -ARACHIDONYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ARACHIDONYL-COA InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ARACHIDONYL-COA InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-18 -ARCB-MONOMER SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -ARG SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -ARG InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -ARG InChIKey ODKSFYDXXFIFQN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -ARG-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ARGININE-METHYL-ESTER SMILE COC(=O)C([NH3+])CCCNC(N)=[NH2+] C7H18N4O2 2 Marvin 26.1 7 2026-09-18 -ARGININE-METHYL-ESTER InChI InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2 C7H18N4O2 2 Marvin 26.1 7 2026-09-18 -ARGININE-METHYL-ESTER InChIKey ZDLDXNCMJBOYJV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -ARISTOLOCHENE SMILE C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -ARISTOLOCHENE InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -ARISTOLOCHENE InChIKey YONHOSLUBQJXPR-NFAWXSAZSA-N Marvin 26.1 7 2026-09-18 -ARSENATE SMILE O[As]([O-])([O-])=O AsHO4 -2 Marvin 26.1 7 2026-09-18 -ARSENATE InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 AsHO4 -2 Marvin 26.1 7 2026-09-18 -ARSENATE InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -AS+5 SMILE [As+5] As 5 Marvin 26.1 7 2026-09-18 -AS+5 InChI InChI=1S/As/q+5 As 5 Marvin 26.1 7 2026-09-18 -AS+5 InChIKey HAYXDMNJJFVXCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 -ASCORBATE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -ASCORBATE InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-M Marvin 26.1 7 2026-09-18 -ASN SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -ASN InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -ASN InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -ASN-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ASPARAGUSATE SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 -ASPARAGUSATE InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-18 -ASPARAGUSATE InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ASPARTYL-ASX-TRNAS SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 -ASPULVINONE-E SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-18 -ASPULVINONE-E InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-18 -ASPULVINONE-E InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-18 -ASPULVINONE-H SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-18 -ASPULVINONE-H InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-18 -ASPULVINONE-H InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-18 -ASX-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ATABRINE SMILE CC[NH+](CC)CCCC(C)N=C1c2ccc(Cl)cc2Nc2ccc(OC)cc12 C23H31ClN3O 1 Marvin 26.1 7 2026-09-18 -ATABRINE InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+1 C23H31ClN3O 1 Marvin 26.1 7 2026-09-18 -ATABRINE InChIKey GPKJTRJOBQGKQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ATP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 -ATP InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-18 -ATP InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -ATPGAMMAS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 -ATPGAMMAS InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-18 -ATPGAMMAS InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -ATRAZINE SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-18 -ATRAZINE InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-18 -ATRAZINE InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -ATROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-18 -ATROPINE InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-18 -ATROPINE InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 -AZIRIDINE SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-18 -AZIRIDINE InChI InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 -AZIRIDINE InChIKey NOWKCMXCCJGMRR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -Ac2PIM2 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C25H34O25P -1 Marvin 26.1 7 2026-09-18 -Ac2PIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C49H74O45P -1 Marvin 26.1 7 2026-09-18 -AcDMPT-L-Alanyl-L-Alanyl-PhsC SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H45N6O14P2S -1 Marvin 26.1 7 2026-09-18 -AcDMPT-L-Alanyl-L-Leucyl-PhsC SMILE CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H51N6O14P2S -1 Marvin 26.1 7 2026-09-18 -AcDMPT-L-Alanyl-PhsB SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N5O13P2S -1 Marvin 26.1 7 2026-09-18 -AcDMPT-PhsA SMILE CC(=O)N[C@@H](CCP([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H35N4O12P2S -1 Marvin 26.1 7 2026-09-18 -AcPIM3 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H45O29P -1 Marvin 26.1 7 2026-09-18 -AcPIM4 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H55O34P -1 Marvin 26.1 7 2026-09-18 -AcPIM5 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C42H65O39P -1 Marvin 26.1 7 2026-09-18 -AcPIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C48H75O44P -1 Marvin 26.1 7 2026-09-18 -Acetan SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]5O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]9[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]%10COC(C)=O)[C@H](O)[C@H]9O[C@H]9O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]9O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](CO[C@@H]%11O[C@H](CO[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)C([O-])=O)O[C@@H]8COC(C)=O)[C@H](O)[C@H]7O[C@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C([O-])=O)O[C@@H]6COC(C)=O)O[C@H](CO)[C@H]5O[*])O[C@@H]4C([O-])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C138H213O112 -3 Marvin 26.1 7 2026-09-18 -Acetate-esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -Acetic-Esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -Acetoacetyl-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Acetoacetyl-ACPs SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Acetoacetyl-CurA-ACPI-Domain SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Acetoacetyl-PKS SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Acetoacetyl-TYPE-I-FAS-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Acetoin-Dehydrogenase-E2-Dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 -Acetoin-Dehydrogenase-E2-Lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 -Acetoin-Dehydrogenase-E2-acetyl-DH-lipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3S2 1 Marvin 26.1 7 2026-09-18 -Acetyl-BryU-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-CoA-carboxylase-phosphate SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Acetyl-CoA-carboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Acetyl-CoA-carboxylases-L-phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Acetyl-CoA-carboxylases-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Acetyl-CurA-ACPL-Domain SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-CurB SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-PKS SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-PedN-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-TYPE-I-FAS-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acetyl-methanofurans SMILE CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C26H32N4O9 -1 Marvin 26.1 7 2026-09-18 -Acetylated-Acetyl-Acceptors SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -Acetylated-Alginate SMILE CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[*])O[C@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@H]1C([O-])=O)C([O-])=O C34H39O33 -5 Marvin 26.1 7 2026-09-18 -Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]5O)[C@H](OC([O-])=O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3OC([O-])=O)[C@@H]2OC([O-])=O)O[*])O[C@@H]([C@H]1O)C([O-])=O C36H42O37 -6 Marvin 26.1 7 2026-09-18 -Acetylated-Homogalacturonan SMILE CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C22H25O19 -3 Marvin 26.1 7 2026-09-18 -Acetylated-S18-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 -Acetylated-S5-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 -Acetylenic-Compounds SMILE [*]C#C[*] C2 0 Marvin 26.1 7 2026-09-18 -Acetylxylan SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@H](O)[C@H]2OC([O-])=O)OC[C@H]1O[C@@H]1OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]1OC([O-])=O C24H28O25 -4 Marvin 26.1 7 2026-09-18 -Acharan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H38N2O29S2 -4 Marvin 26.1 7 2026-09-18 -Acharan-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@H]1C([O-])=O C14H20NO12 -1 Marvin 26.1 7 2026-09-18 -Aci-Nitro-Compounds SMILE O[N+]([O-])=C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 -Acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Actin-With-N-Terminal-DDD SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9 -2 Marvin 26.1 7 2026-09-18 -Actin-With-N-Terminal-EEE SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9 -2 Marvin 26.1 7 2026-09-18 -Actinorhodin-Intermediate-1 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H41N3O16PS -1 Marvin 26.1 7 2026-09-18 -Actinorhodin-Intermediate-2 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N3O16PS 0 Marvin 26.1 7 2026-09-18 -Actinorhodin-Intermediate-3 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H40N3O14PS 0 Marvin 26.1 7 2026-09-18 -Actinorhodin-Intermediate-4 SMILE CC(=O)C1=C(CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Cc2cccc(O)c2C1=O C30H38N3O13PS 0 Marvin 26.1 7 2026-09-18 -Active-2-Hydroxyacyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 -Active-2-Hydroxyacyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 -Active-2-Hydroxyacyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Acyl-CurG SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H39N4O10PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurH SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H41N4O9PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurI SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H45N4O10PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurJ SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H47N4O9PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurK SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H51N4O9PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurL SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H57N4O10PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N4O11PS2 0 Marvin 26.1 7 2026-09-18 -Acyl-L-Lysines SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3 0 Marvin 26.1 7 2026-09-18 -Acyl-Phosphates SMILE [O-]P([O-])(=O)OC([*])=O CO5P -2 Marvin 26.1 7 2026-09-18 -Acyl-Polyketide-ACP-Domains SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acyl-SO4-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OS([O-])(=O)=O C38H60N4O14PS3 -1 Marvin 26.1 7 2026-09-18 -Acyl-SfmA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acyl-alanylglycinyl-SfmB SMILE C[C@H](NC([*])=O)C(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N5O11PS 0 Marvin 26.1 7 2026-09-18 -Acyl-homoserine-lactones SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3 0 Marvin 26.1 7 2026-09-18 -Acyl-homoserines SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -Acyl-protein-synthetase SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Acyl-protein-thioesters SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -Acylated-Dihydro-Lipoyl-Proteins-Lysine SMILE SC(CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*])CCSC([*])=O C16H28N2O3S2 1 Marvin 26.1 7 2026-09-18 -Acylcholines SMILE C[N+](C)(C)CCOC([*])=O C6H13NO2 1 Marvin 26.1 7 2026-09-18 -Acyloins SMILE OC([*])C([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 -Adenine-34-in-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -Adenine-37-tRNA-Alas SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -Adenine-In-Double-Stranded-RNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -Adenine57-Adenine58-tRNAs SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 -Adenosylcobamide SMILE [C@H]1(CCC(=O)N)[C@](CC(N)=O)(C2=C(C3=[N+]4[C@@]([C@@H]5[NH+]6C7=C(C8=[N+]9C(C(C)(C)[C@@H]8CCC(=O)N)=CC1=[N+]2[Co-3]469([*]O[C@@H]1[C@H](O)[C@H](OP(O[C@H](C)CNC(=O)CC[C@]7(C)[C@H]5CC(N)=O)(=O)[O-])[C@@H](CO)O1)C[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c4c(nc2)c([nH+]cn4)N)O1)C)([C@]([C@@H]3CCC(=O)N)(CC(=O)N)C)C)C)C C63H93CoN16O18P 1 Marvin 26.1 7 2026-09-18 -Adenylated-Sulfur-Carriers-Gly-Gly SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Adenylated-ThiS-Proteins SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Adipoyl-ACP-methyl-esters SMILE COC(=O)CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PS 0 Marvin 26.1 7 2026-09-18 -Aequorin-dioxetanone SMILE *CC1:C(NC2(CC3:C:C:C(*):C:C:3)OOC2=O):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C20H14Ca3N3O3 6 Marvin 26.1 7 2026-09-18 -Aequorins SMILE *~N1=C(C*)C2=NC(CC3:C:C:C(*):C:C:3)(OO)C(=O)N2C=C1C1:C:C:C(*):C:C:1 C20H14N3O3 0 Marvin 26.1 7 2026-09-18 -Aerobacter-Polysaccharides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](C[*])[C@@H]3O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO[*])[C@H]1O C26H41O21 -1 Marvin 26.1 7 2026-09-18 -Agarans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O[*])O[C@H]4CO[*])[C@@H]3O[*])O[C@H]2CO[*])[C@H](O[*])[C@@H](O[*])[C@H]1O C24H36O21 0 Marvin 26.1 7 2026-09-18 -Agaro-oligosaccharides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 -Agaroses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 -Ala-ClbB-PKS SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -Ala-tRNA-Pro SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Alanyl-PCP2-AprJ SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -Alcohols SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -Aldehydo-D-altrose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Aldehydo-D-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Aldehydo-D-altrose InChIKey GZCGUPFRVQAUEE-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 -Alditols SMILE OCC(O)[*] C2H5O2 0 Marvin 26.1 7 2026-09-18 -Aldonic-Acids SMILE OC([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -Aldopyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Aldopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Aldopyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Aldoses SMILE OC([*])C=O C2H3O2 0 Marvin 26.1 7 2026-09-18 -Aldoxime SMILE O\[NH+]=C/[*] CH3NO 1 Marvin 26.1 7 2026-09-18 -Aliphatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NO 1 Marvin 26.1 7 2026-09-18 -Aliphatic-Amides SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 -Aliphatic-Amines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -Aliphatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Aliphatic-Nitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 -Aliphatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 -Aliphatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 -Aliphatic-Sulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 -Aliphatic-desulfoglucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/O)[C@H](O)[C@@H](O)[C@@H]1O C7H12NO6S 0 Marvin 26.1 7 2026-09-18 -Aliphatic-glucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C7H11NO9S2 -1 Marvin 26.1 7 2026-09-18 -Alk-2-enals SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 -Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Alkanesulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3S -1 Marvin 26.1 7 2026-09-18 -Alkenes SMILE [*]C([*])=C([*])[*] C2 0 Marvin 26.1 7 2026-09-18 -Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*]C=C C3H3NO4S2 -2 Marvin 26.1 7 2026-09-18 -Alkyl-4-O-methyl-D-glucopyranuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]1C(=O)O[*] C7H10O7 0 Marvin 26.1 7 2026-09-18 -Alkyl-Hydro-Peroxides SMILE OO[*] HO2 0 Marvin 26.1 7 2026-09-18 -Alkyl-Sulfenates SMILE OSC[*] CH3OS 0 Marvin 26.1 7 2026-09-18 -Alkyl-Sulfinates SMILE [O-]S([*])=O O2S -1 Marvin 26.1 7 2026-09-18 -Alkyl-Thiols SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -Alkyl-acetyl-glycero-phosphocholines SMILE CC(=O)O[C@H](COC[*])COP([O-])(=O)OCC[N+](C)(C)C C11H23NO7P 0 Marvin 26.1 7 2026-09-18 -Alkyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7P 0 Marvin 26.1 7 2026-09-18 -Alkyl-enyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C8H14NO7P 0 Marvin 26.1 7 2026-09-18 -Alkylamines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -Alkylated-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -4 Marvin 26.1 7 2026-09-18 -All-Amines SMILE [*][N+]([*])([*])[*] N 1 Marvin 26.1 7 2026-09-18 -All-Biopterines SMILE CC(O)C(O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -All-Biopterines InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -All-Biopterines InChIKey LHQIJBMDNUYRAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -All-apo-ACPs SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -All-holo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinal SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinal InChIKey QPRQNCDEPWLQRO-DAWLFQHYSA-N Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H28O2 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinol SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinol InChIKey OBODKGDXEIUEIH-DAWLFQHYSA-N Marvin 26.1 7 2026-09-18 -All-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H29O2 0 Marvin 26.1 7 2026-09-18 -All-trans-Retinyl-Esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 -All-trans-retinal-RALBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 -Allofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Allofuranose InChIKey AVVWPBAENSWJCB-CBPJZXOFSA-N Marvin 26.1 7 2026-09-18 -AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Alpha-1-2-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](CO[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 -Alpha-1-2-Mannobiose SMILE OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -Alpha-1-2-Mannobiose InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -Alpha-1-2-Mannobiose InChIKey HIWPGCMGAMJNRG-VXSGSMIHSA-N Marvin 26.1 7 2026-09-18 -Alpha-1-3-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 -Alpha-3-branched-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31 0 Marvin 26.1 7 2026-09-18 -Alpha-3-glucosyl-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OC[C@H]3O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 -Alpha-6-alpha-14-glucans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 -Alpha-6-branched-alpha-14-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31 0 Marvin 26.1 7 2026-09-18 -Alpha-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -Alpha-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Alpha-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Alpha-Amyloses SMILE OCC1OC(COCC2C(O)C(O)C(CO[*])OC2CO)C(O)C(O)C1C[*] C16H28O10 0 Marvin 26.1 7 2026-09-18 -Alpha-C-phycocyanin-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Alpha-D-Galactosides SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Alpha-D-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 -Alpha-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -Alpha-D-Mannosides SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Alpha-D-Talose SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Alpha-D-Talose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Alpha-D-Talose InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-18 -Alpha-D-aldose-1-phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -Alpha-Dystroglycan-glycan-moiety SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[*])[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C68H104N3O64P3 -6 Marvin 26.1 7 2026-09-18 -Alpha-Glycosylated-Hydroxymethyl-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -Alpha-Hexose-1-Phosphates SMILE OCC1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Alpha-Hexose-1-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Alpha-Hexose-1-Phosphates InChIKey HXXFSFRBOHSIMQ-SQHQMROCSA-L Marvin 26.1 7 2026-09-18 -Alpha-L-Arabinosides SMILE O[C@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -Alpha-L-Rhamnosides SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Alpha-NAD-P SMILE NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C21H26N7O14P2 0 Marvin 26.1 7 2026-09-18 -Alpha-NAD-P-H SMILE NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C21H26N7O14P2 -2 Marvin 26.1 7 2026-09-18 -Alpha-R-phycocyanin-V-PUB SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Alpha-Trypsin-Chain-2 SMILE CC[C@H](C)[C@H]([NH3+])C([*])=O C6H13NO 1 Marvin 26.1 7 2026-09-18 -Alpha-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Alpha-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -Alpha-beta-dihydroxyphytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 -Alpha-hydroxydihydroceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)[*] C20H40NO4 0 Marvin 26.1 7 2026-09-18 -Alpha-hydroxynitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 -Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C20H39NO5 0 Marvin 26.1 7 2026-09-18 -Alpha-lactose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -Alpha-lactose InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -Alpha-lactose InChIKey GUBGYTABKSRVRQ-XLOQQCSPSA-N Marvin 26.1 7 2026-09-18 -Alpha-linolenoyl-groups SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -Alpha-omega-dicarboxylates SMILE OC(=O)[*]C([O-])=O C2HO4 -1 Marvin 26.1 7 2026-09-18 -Alpha-pinene SMILE CC1=CCC2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 -Alpha-pinene InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -Alpha-pinene InChIKey GRWFGVWFFZKLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Alpha-selinene SMILE CC(=C)C1CCC2(C)CCC=C(C)C2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -Alpha-selinene InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -Alpha-selinene InChIKey OZQAPQSEYFAMCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Alpha-trypsin-chain-1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([O-])=O C6H14N2O2 1 Marvin 26.1 7 2026-09-18 -Alpha-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([*])=O C12H15N3O7 -1 Marvin 26.1 7 2026-09-18 -Alternans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[*])[C@@H]1O C24H40O21 0 Marvin 26.1 7 2026-09-18 -AmbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Amides SMILE [*]N([*])C([*])=O CNO 0 Marvin 26.1 7 2026-09-18 -Amidine SMILE [*]\[NH+]=[*](\[*])N([*])[*] HN2 1 Marvin 26.1 7 2026-09-18 -Aminated-Amine-Donors SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Amino-Acids-20 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Ansatrienin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Chaxamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Naphthomycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Rifamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-Hydroxybenzoyl-Streptovaricin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Amino-acid-adenylates SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C([NH3+])[*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 -Aminomalonyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -Aminomalonyl-ClbG SMILE N[C@@H](C([O-])=O)C(=O)OC[C@H]([NH2+][*])C([*])=O C6H8N2O5 0 Marvin 26.1 7 2026-09-18 -Aminomalonyl-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -Aminomalonyl-ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -Aminomalonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -Aminomalonyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -Aminopeptidase-Ey-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Aminopeptidase-S-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3 1 Marvin 26.1 7 2026-09-18 -Anabaenopeptilides SMILE CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O[*])c([*])c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(NC(=O)[C@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC=O)[C@@H](C)OC1=O)C2=O C45H60N8O14 0 Marvin 26.1 7 2026-09-18 -Anacardic-Acid SMILE Oc1cccc([*])c1C([O-])=O C7H4O3 -1 Marvin 26.1 7 2026-09-18 -Ansamitocinosides SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C34H44ClN2O14 0 Marvin 26.1 7 2026-09-18 -Ansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C29H36ClN2O9 0 Marvin 26.1 7 2026-09-18 -Ansamycin-PKS-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AntC-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AntD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AntG-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Anteiso-fatty-acids SMILE CCC(C)[*]C(O)=O C5H10O2 0 Marvin 26.1 7 2026-09-18 -Anthocyanidin-3-7-diglucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 0 Marvin 26.1 7 2026-09-18 -Anthocyanidin-3-O-beta-D-galactosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@H]1O C21H12O7 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H12O7 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-3-O-sambubiosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C26H20O11 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-3-O-sophorosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H22O12 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-5-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c([*])cc23)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H17O9 0 Marvin 26.1 7 2026-09-18 -Anthocyanidin-5-glucoside-3-sambubioside SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c3[o+]c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C32H31O17 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-cinnamoyl-glucosides SMILE O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H]1O C30H18O9 1 Marvin 26.1 7 2026-09-18 -Anthocyanidin-coum-rham-D-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C36H34O16 0 Marvin 26.1 7 2026-09-18 -Anthocyanidin-malonyl-beta-D-glucosides SMILE O[C@H]1[C@H](O)[C@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H13O10 0 Marvin 26.1 7 2026-09-18 -Anthocyanidins SMILE [*]c1cc2[o+]c(c([*])cc2c([*])c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15H2O 1 Marvin 26.1 7 2026-09-18 -Anthocyanin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H21O7 1 Marvin 26.1 7 2026-09-18 -Anthocyanin-3-O-beta-D-glucosides InChI InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1 C21H21O7 1 Marvin 26.1 7 2026-09-18 -Anthocyanin-3-O-beta-D-glucosides InChIKey MEQJMMBFNYEOGP-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 -Anthocyanins SMILE c1ccc(cc1)-c1ccc2ccccc2[o+]1 C15H11O 1 Marvin 26.1 7 2026-09-18 -Anthocyanins InChI InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 C15H11O 1 Marvin 26.1 7 2026-09-18 -Anthocyanins InChIKey NWKFECICNXDNOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Anthraniloyl-AnaPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PS 0 Marvin 26.1 7 2026-09-18 -Anthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PS 0 Marvin 26.1 7 2026-09-18 -Anthraquinones SMILE O=C1c2ccccc2C(=O)c2ccccc12 C14H8O2 0 Marvin 26.1 7 2026-09-18 -Anthraquinones InChI InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H C14H8O2 0 Marvin 26.1 7 2026-09-18 -Anthraquinones InChIKey RZVHIXYEVGDQDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Antigen-ALey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24 0 Marvin 26.1 7 2026-09-18 -Antigen-BLey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24 0 Marvin 26.1 7 2026-09-18 -Antigen-Leb SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 0 Marvin 26.1 7 2026-09-18 -Antigen-Ley SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19 0 Marvin 26.1 7 2026-09-18 -Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1OC([*])=O C18H18N2O9 0 Marvin 26.1 7 2026-09-18 -Apiofuranosylglu-7-hydroxyisoflavonoids SMILE OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@@H](Oc3c([*])c([*])c4C(=O)C(C([*])Oc4c3[*])c3cc([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C26H22O12 0 Marvin 26.1 7 2026-09-18 -Apiogalacturonans SMILE OC[C@@]1(O)CC[C@@H](O[C@@H]2[C@@H](O)[C@@H]([*])O[C@@H]([C@@H]2O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)C([O-])=O)[C@@H]1O C24H31O20 -3 Marvin 26.1 7 2026-09-18 -Apo-AcmD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-Aryl-Carrier-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-AsbD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-Base-off-His-on-Enzymes SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -Apo-EntB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-EntF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Apo-Methionine-synthase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -Apo-Methylmalonyl-CoA-Mutase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -Apo-PigJ SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-Polyketide-ACP-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-Propionyl-CoA-CO2-ligases SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2 1 Marvin 26.1 7 2026-09-18 -Apo-Rhodopsin-Rh1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -Apo-SibE-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Apo-alpha-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-alpha-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-alpha-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-alpha-C-phycoerythrins-2-Cys SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 -Apo-alpha-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-alpha-R-Phycocyanins-V SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-beta-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-beta-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-beta-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apo-beta-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Apoaequorins-with-CTZ SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H12N3O 0 Marvin 26.1 7 2026-09-18 -Apocytochromes-c SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H23N7O6S2 2 Marvin 26.1 7 2026-09-18 -Apocytochromes-c-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC1=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H21N7O6S2 2 Marvin 26.1 7 2026-09-18 -Aporhodopsins SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -App-his-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O16P3 -1 Marvin 26.1 7 2026-09-18 -AprA-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprB-ACP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprB-ACP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprJ-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprJ-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprK-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -AprL-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-AprH SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C30H53N4O11PS2 0 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-AprI SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C33H57N4O11PS2 0 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-PCP-AprK SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H88N7O15PS2 0 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-PCP-AprL SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C59H95N8O16PS2 0 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-PCP1-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C43H69N5O13PS2 1 Marvin 26.1 7 2026-09-18 -Apratoxin-Intermediate-PCP2-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C47H76N6O14PS2 1 Marvin 26.1 7 2026-09-18 -ArCP-IN-NRPS-AnsPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Arabinans SMILE OCC1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)OC2CO[C@@H]2OC(CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 -Arabinofuranoses SMILE OCC1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -Arabinofuranoses InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2?,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -Arabinofuranoses InChIKey HMFHBZSHGGEWLO-KGIDARAMSA-N Marvin 26.1 7 2026-09-18 -Arabinoglucuronoxylans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[*])[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C37H54O33 -2 Marvin 26.1 7 2026-09-18 -Arabinopyranoses SMILE OC1COC(O)C(O)C1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -Arabinopyranoses InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 C5H10O5 0 Marvin 26.1 7 2026-09-18 -Arabinopyranoses InChIKey SRBFZHDQGSBBOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Arabinoxylan SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[*])OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29 0 Marvin 26.1 7 2026-09-18 -Arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 -Arachidoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 -Aralkylamines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -Archaeal-dolichyl-phosphooligosaccharide SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 -Archeal-Dil-GlcNAc-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -Archeal-Dil-GlcNAc-P InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -Archeal-Dil-GlcNAc-P InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 -Archeal-Dolichol-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 -Archeal-Dolichol-P InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 -Archeal-Dolichol-P InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 -ArmB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Aromatic-Acid SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Aromatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NO 1 Marvin 26.1 7 2026-09-18 -Aromatic-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Aromatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Aromatic-Nitriles SMILE [*]CC#N C2H2N 0 Marvin 26.1 7 2026-09-18 -Aromatic-Oxoacids SMILE [O-]C(=O)C([*])=O C2O3 -1 Marvin 26.1 7 2026-09-18 -Aromatic-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Aromatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 -Aromatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NO 0 Marvin 26.1 7 2026-09-18 -ArsC-S-As-OH SMILE [*]N[C@@H](CS[As]=O)C([*])=O C3H4AsNO2S 0 Marvin 26.1 7 2026-09-18 -ArsD SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6S3 3 Marvin 26.1 7 2026-09-18 -Arsenate-Reductase-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Arsenite-ArsD SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6S3 0 Marvin 26.1 7 2026-09-18 -Arsenite-Arsenite-Methyltranferase SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6S3 0 Marvin 26.1 7 2026-09-18 -Arsenite-methyltransferases SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6S3 3 Marvin 26.1 7 2026-09-18 -Arsines SMILE [*][As]([*])[*] As 0 Marvin 26.1 7 2026-09-18 -Arthro-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Aryl-Alcohol SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Aryl-Alcohols SMILE OC([*])([*])[*] CHO 0 Marvin 26.1 7 2026-09-18 -Aryl-Aldehyde SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -Aryl-Amines SMILE Nc1c([*])c([*])c([*])c([*])c1[*] C6H2N 0 Marvin 26.1 7 2026-09-18 -Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Aryl-Dialkyl-Phosphate SMILE [*]OP(=O)(O[*])Oc1c([*])c([*])c([*])c([*])c1[*] C6O4P 0 Marvin 26.1 7 2026-09-18 -Aryl-Sulfate SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 -Aryl-beta-D-Glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H](O)[C@@H]1O C12H11O6 0 Marvin 26.1 7 2026-09-18 -Aryl-sulfates SMILE [O-]S(=O)(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C6O4S -1 Marvin 26.1 7 2026-09-18 -Arylalkylamines SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -Asn-ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CC(N)=O C18H33N5O10PS 1 Marvin 26.1 7 2026-09-18 -Aspergilus-galactomannan-core SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H80O41 0 Marvin 26.1 7 2026-09-18 -Aureothin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -B-ALANINE SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -B-ALANINE InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 -B-ALANINE InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -B-D-Gal-14-B-D-NAcGln-Glglycopeptides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C28H47N2O21 0 Marvin 26.1 7 2026-09-18 -B-Gal-14-NacGlc-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11 0 Marvin 26.1 7 2026-09-18 -B-KETOACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -B-antigen SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 -B12-Corrinoid-Adenosyltranferase SMILE [*].C[C@@H](CNC(=O)CC[C@@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-18 -B12-Methylmalonyl-CoA-Mutase SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18P 6 Marvin 26.1 7 2026-09-18 -BA+2 SMILE [Ba++] Ba 2 Marvin 26.1 7 2026-09-18 -BA+2 InChI InChI=1S/Ba/q+2 Ba 2 Marvin 26.1 7 2026-09-18 -BA+2 InChIKey XDFCIPNJCBUZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BACCATIN-III SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-18 -BACCATIN-III InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-18 -BACCATIN-III InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-18 -BACIMETHRIN SMILE COC1=[NH+]C=C(CO)C(=N)[N-]1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -BACIMETHRIN InChI InChI=1S/C6H8N3O2/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H-,7,8,9)/q-1/p+1 C6H9N3O2 0 Marvin 26.1 7 2026-09-18 -BACIMETHRIN InChIKey BEFVKJWCQGTMNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BARBITAL SMILE CCC1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C8H11N2O3 -1 Marvin 26.1 7 2026-09-18 -BARBITAL InChI InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/p-1 C8H11N2O3 -1 Marvin 26.1 7 2026-09-18 -BARBITAL InChIKey FTOAOBMCPZCFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BARBITURATE SMILE [O-]C1=NC(=O)[NH+]=C([O-])C1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 -BARBITURATE InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 -BARBITURATE InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BAS-978 SMILE CC1(COCOC1)C(O)C(=C/c1ccc(cc1)C(F)(F)F)\n1cncn1 C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 -BAS-978 InChI InChI=1S/C17H18F3N3O3/c1-16(7-25-11-26-8-16)15(24)14(23-10-21-9-22-23)6-12-2-4-13(5-3-12)17(18,19)20/h2-6,9-10,15,24H,7-8,11H2,1H3/b14-6+ C17H18F3N3O3 0 Marvin 26.1 7 2026-09-18 -BAS-978 InChIKey SBLFAGXVSMRMRX-MKMNVTDBSA-N Marvin 26.1 7 2026-09-18 -BCAA-dehydrogenase-2MB-DH-lipoyl SMILE CCC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3S2 1 Marvin 26.1 7 2026-09-18 -BCAA-dehydrogenase-2MP-DH-lipoyl SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H35N2O3S2 1 Marvin 26.1 7 2026-09-18 -BCAA-dehydrogenase-3MB-DH-lipoyl SMILE CC(C)CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3S2 1 Marvin 26.1 7 2026-09-18 -BCAA-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 -BCAA-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 -BCCP-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -BCCP-biotin-L-lysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 -BCCP-monomers SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -BDDs SMILE C.CC(O[*])[C@@H](CO)O[*] C5H12O3 0 Marvin 26.1 7 2026-09-18 -BDGTs SMILE CC1O[*]O[C@H](CO)CO[*]O[C@@H]1CO C7H14O6 0 Marvin 26.1 7 2026-09-18 -BENZALDEHYDE SMILE O=Cc1ccccc1 C7H6O 0 Marvin 26.1 7 2026-09-18 -BENZALDEHYDE InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H C7H6O 0 Marvin 26.1 7 2026-09-18 -BENZALDEHYDE InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZENAMINE-SULFATE SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -BENZENAMINE-SULFATE InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-18 -BENZENAMINE-SULFATE InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BENZENE SMILE c1ccccc1 C6H6 0 Marvin 26.1 7 2026-09-18 -BENZENE InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H C6H6 0 Marvin 26.1 7 2026-09-18 -BENZENE InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZENE-NO2 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-18 -BENZENE-NO2 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-18 -BENZENE-NO2 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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XLHUBROMZOAQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZOYL-ACETATE SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -BENZOYL-ACETATE InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -BENZOYL-ACETATE InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BENZOYL-L-ARGININE SMILE NC(=[NH2+])NCCCC(N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -BENZOYL-L-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16) C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -BENZOYL-L-ARGININE InChIKey RSYYQCDERUOEFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZOYLCOA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -BENZOYLCOA InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -BENZOYLCOA InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -BENZOYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -BENZOYLSUCCINYL-COA InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -BENZOYLSUCCINYL-COA InChIKey SGNPJINSCKFITG-BBJTXHABSA-H Marvin 26.1 7 2026-09-18 -BENZYL-2-METHYL-3-OXOBUTANOATE SMILE CC(C(C)=O)C(=O)OCc1ccccc1 C12H14O3 0 Marvin 26.1 7 2026-09-18 -BENZYL-2-METHYL-3-OXOBUTANOATE InChI InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C12H14O3 0 Marvin 26.1 7 2026-09-18 -BENZYL-2-METHYL-3-OXOBUTANOATE InChIKey OKNHVWOSKITDKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-18 -BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-18 -BENZYL-ALCOHOL SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-18 -BENZYL-ALCOHOL InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-18 -BENZYL-ALCOHOL InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZYL-DESULFOGLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -BENZYL-DESULFOGLUCOSINOLATE InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-18 -BENZYL-DESULFOGLUCOSINOLATE InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 -BENZYL-ISOTHIOCYANATE SMILE S=C=NCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-18 -BENZYL-ISOTHIOCYANATE InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-18 -BENZYL-ISOTHIOCYANATE InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BENZYLAMINE SMILE [NH3+]Cc1ccccc1 C7H10N 1 Marvin 26.1 7 2026-09-18 -BENZYLAMINE InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1 C7H10N 1 Marvin 26.1 7 2026-09-18 -BENZYLAMINE InChIKey WGQKYBSKWIADBV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BENZYLSUCCINATE SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-18 -BENZYLSUCCINATE InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-18 -BENZYLSUCCINATE InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-18 -BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-18 -BERBAMUNINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -BERBAMUNINE InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-18 -BERBAMUNINE InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-18 -BERBERINE SMILE COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18NO4 1 Marvin 26.1 7 2026-09-18 -BERBERINE InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-18 -BERBERINE InChIKey YBHILYKTIRIUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BERGAPTOL SMILE [O-]c1c2C=CC(=O)Oc2cc2occc12 C11H5O4 -1 Marvin 26.1 7 2026-09-18 -BERGAPTOL InChI InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-18 -BERGAPTOL InChIKey GIJHDGJRTUSBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BESTATIN SMILE CC(C)CC(N=C([O-])C(O)C([NH3+])Cc1ccccc1)C([O-])=O C16H23N2O4 -1 Marvin 26.1 7 2026-09-18 -BESTATIN InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/p-1 C16H23N2O4 -1 Marvin 26.1 7 2026-09-18 -BESTATIN InChIKey VGGGPCQERPFHOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BETA-ACETYLGLUCOSAMINIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -BETA-ACIDS SMILE CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C22H28O4 -1 Marvin 26.1 7 2026-09-18 -BETA-ALANINE-METHYL-ESTER SMILE COC(=O)CC[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-18 -BETA-ALANINE-METHYL-ESTER InChI InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-18 -BETA-ALANINE-METHYL-ESTER InChIKey UZCXPYDBYUEZCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BETA-ALANYL-COA SMILE CC([NH3+])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -BETA-ALANYL-COA InChI InChI=1S/C24H41N8O17P3S/c1-12(25)23(37)53-7-6-27-14(33)4-5-28-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9,25H2,1-3H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-18 -BETA-ALANYL-COA InChIKey OIKPXGRGSUBNRF-FBMOWMAESA-J Marvin 26.1 7 2026-09-18 -BETA-AMINOPROPIONITRILE SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-18 -BETA-AMINOPROPIONITRILE InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-18 -BETA-AMINOPROPIONITRILE InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BETA-CYCLOPIAZONATE SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 -BETA-CYCLOPIAZONATE InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-18 -BETA-CYCLOPIAZONATE InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-18 -BETA-D-FRUCTOSE SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -BETA-D-FRUCTOSE InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -BETA-D-FRUCTOSE InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 -BETA-D-GAL-1-3-D-GLCNAC SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -BETA-D-GAL-1-3-D-GLCNAC InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -BETA-D-GAL-1-3-D-GLCNAC InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 -BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 -BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-18 -BETA-D-GALACTOSYL-R SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 -BETA-D-MANNOSYLPHOSPHODECAPRENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-18 -BETA-D-MANNOSYLPHOSPHODECAPRENOL InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-18 -BETA-D-MANNOSYLPHOSPHODECAPRENOL InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-18 -BETA-D-XYLOSE SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -BETA-D-XYLOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -BETA-D-XYLOSE InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 -BETA-GLUCOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -BETA-GLUCOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -BETA-GLUCOSE-16-DIPHOSPHATE InChIKey RWHOZGRAXYWRNX-GASJEMHNSA-J Marvin 26.1 7 2026-09-18 -BETA-GLUCOSIDES SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -BETA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -BETA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -BETA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 -BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 -BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 -BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-18 -BETA-KETO-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -BETA-KOJIBIOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -BETA-KOJIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -BETA-KOJIBIOSE InChIKey HIWPGCMGAMJNRG-LIZSDCNHSA-N Marvin 26.1 7 2026-09-18 -BETA-L-ARABINOSE SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -BETA-L-ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -BETA-L-ARABINOSE InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -BETA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -BETA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -BETA-TOCOPHEROL InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 -BETAINE SMILE C[N+](C)(C)CC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -BETAINE InChI InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -BETAINE InChIKey KWIUHFFTVRNATP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BETAINE-ALDEHYDE-HYDRATE SMILE C[N+](C)(C)CC(O)O C5H14NO2 1 Marvin 26.1 7 2026-09-18 -BETAINE-ALDEHYDE-HYDRATE InChI InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1 C5H14NO2 1 Marvin 26.1 7 2026-09-18 -BETAINE-ALDEHYDE-HYDRATE InChIKey HEHORKLRCFPRON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BETAINE_ALDEHYDE SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-18 -BETAINE_ALDEHYDE InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-18 -BETAINE_ALDEHYDE InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BFP SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3O 6 Marvin 26.1 7 2026-09-18 -BH4NA SMILE [BH4-].[Na+] BH4Na 0 Marvin 26.1 7 2026-09-18 -BH4NA InChI InChI=1S/BH4.Na/h1H4;/q-1;+1 BH4Na 0 Marvin 26.1 7 2026-09-18 -BH4NA InChIKey YOQDYZUWIQVZSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BIFURCOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -BIFURCOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -BIFURCOSE InChIKey MMYFQTWHKPSUDE-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 -BILIRUBIN SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 -BILIRUBIN-BISGLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN-BISGLUCURONOSIDE InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-4/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN-BISGLUCURONOSIDE InChIKey MJRDPCMIUPHHDA-JVFYBLIPSA-J Marvin 26.1 7 2026-09-18 -BILIRUBIN-GLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN-GLUCURONOSIDE InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(50)42-26)10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -BILIRUBIN-GLUCURONOSIDE InChIKey AUAPFMDMEQONFY-BSQFLWIKSA-J Marvin 26.1 7 2026-09-18 -BILIVERDINE SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -BILIVERDINE InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -BILIVERDINE InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-18 -BIO-5-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -BIO-5-AMP InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-18 -BIO-5-AMP InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-18 -BIOCHANIN-A SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-18 -BIOCHANIN-A InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -BIOCHANIN-A InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BIOPTERIN SMILE CC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -BIOPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -BIOPTERIN InChIKey FEMXZDUTFRTWPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BIOTIN SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 -BIOTIN InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-18 -BIOTIN InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 -BIPHENYL SMILE c1ccc(cc1)-c1ccccc1 C12H10 0 Marvin 26.1 7 2026-09-18 -BIPHENYL InChI InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H C12H10 0 Marvin 26.1 7 2026-09-18 -BIPHENYL InChIKey ZUOUZKKEUPVFJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BIPHENYL-23-DIOL SMILE Oc1cccc(c1O)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-18 -BIPHENYL-23-DIOL InChI InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 -BIPHENYL-23-DIOL InChIKey YKOQAAJBYBTSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BIS-GAMMA-GLUTAMYLCYSTINE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 -BIS-GAMMA-GLUTAMYLCYSTINE InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4/t7-,8-,9-,10-/m0/s1 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-18 -BIS-GAMMA-GLUTAMYLCYSTINE InChIKey GOZJYXJJQVGDOJ-XKNYDFJKSA-J Marvin 26.1 7 2026-09-18 -BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-18 -BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-18 -BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-18 -BIS-P-NITROPHENOLPHOSPHATE SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 -BIS-P-NITROPHENOLPHOSPHATE InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-18 -BIS-P-NITROPHENOLPHOSPHATE InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BIS2-ETHYLHEXYLPHTHALATE SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-18 -BIS2-ETHYLHEXYLPHTHALATE InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-18 -BIS2-ETHYLHEXYLPHTHALATE InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BISGLYCEROPHOSPHOGLYCEROL SMILE OCC(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(O)CO C9H20O13P2 -2 Marvin 26.1 7 2026-09-18 -BISGLYCEROPHOSPHOGLYCEROL InChI InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/p-2 C9H20O13P2 -2 Marvin 26.1 7 2026-09-18 -BISGLYCEROPHOSPHOGLYCEROL InChIKey RCBRFGAYXGRKBS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -BISOHMYR-GLC SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 -BISOHMYR-GLC InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-18 -BISOHMYR-GLC InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-18 -BISOHMYR-GLUCOSAMINYL-1P SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-18 -BISOHMYR-GLUCOSAMINYL-1P InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-18 -BISOHMYR-GLUCOSAMINYL-1P InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-18 -BLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -BLASTICIDIN-S InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -BLASTICIDIN-S InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 -BORATE SMILE OB(O)O BH3O3 0 Marvin 26.1 7 2026-09-18 -BORATE InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H BH3O3 0 Marvin 26.1 7 2026-09-18 -BORATE InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BOROHYDRIDE SMILE [BH4-] BH4 -1 Marvin 26.1 7 2026-09-18 -BOROHYDRIDE InChI InChI=1S/BH4/h1H4/q-1 BH4 -1 Marvin 26.1 7 2026-09-18 -BOROHYDRIDE InChIKey CROBTXVXNQNKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BR- SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 -BR- InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 -BR- InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BRIJ97 SMILE CCCCCCCC\C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C38H76O11 0 Marvin 26.1 7 2026-09-18 -BRIJ97 InChI InChI=1S/C38H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h9-10,39H,2-8,11-38H2,1H3/b10-9- C38H76O11 0 Marvin 26.1 7 2026-09-18 -BRIJ97 InChIKey QYOVMAREBTZLBT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -BROMOACETATE SMILE [O-]C(=O)CBr C2H2BrO2 -1 Marvin 26.1 7 2026-09-18 -BROMOACETATE InChI InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2BrO2 -1 Marvin 26.1 7 2026-09-18 -BROMOACETATE InChIKey KDPAWGWELVVRCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BROMOBENZENE SMILE Brc1ccccc1 C6H5Br 0 Marvin 26.1 7 2026-09-18 -BROMOBENZENE InChI InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H C6H5Br 0 Marvin 26.1 7 2026-09-18 -BROMOBENZENE InChIKey QARVLSVVCXYDNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUFOTENINE SMILE C[NH+](C)CCC1=CNc2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -BUFOTENINE InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-18 -BUFOTENINE InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BUT-2-ENOYL-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -BUTADIENE SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-18 -BUTADIENE InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-18 -BUTADIENE InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUTANAL SMILE CCCC=O C4H8O 0 Marvin 26.1 7 2026-09-18 -BUTANAL InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C4H8O 0 Marvin 26.1 7 2026-09-18 -BUTANAL InChIKey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUTANEDIOL SMILE C[C@@H](O)[C@@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 -BUTANEDIOL InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 -BUTANEDIOL InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -BUTANOL SMILE CCCCO C4H10O 0 Marvin 26.1 7 2026-09-18 -BUTANOL InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 C4H10O 0 Marvin 26.1 7 2026-09-18 -BUTANOL InChIKey LRHPLDYGYMQRHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUTEIN SMILE Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -BUTEIN InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -BUTEIN InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N Marvin 26.1 7 2026-09-18 -BUTHIONINE-SULFOXIMINE SMILE CCCCS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 -BUTHIONINE-SULFOXIMINE InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 C8H18N2O3S 0 Marvin 26.1 7 2026-09-18 -BUTHIONINE-SULFOXIMINE InChIKey KJQFBVYMGADDTQ-CVSPRKDYSA-N Marvin 26.1 7 2026-09-18 -BUTYL-HYDROPEROXIDE SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-18 -BUTYL-HYDROPEROXIDE InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -BUTYL-HYDROPEROXIDE InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUTYLAMINE SMILE CCCC[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 -BUTYLAMINE InChI InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 -BUTYLAMINE InChIKey HQABUPZFAYXKJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -BUTYRAMIDE SMILE CCCC(O)=N C4H9NO 0 Marvin 26.1 7 2026-09-18 -BUTYRAMIDE InChI InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) C4H9NO 0 Marvin 26.1 7 2026-09-18 -BUTYRAMIDE InChIKey DNSISZSEWVHGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -BUTYRIC_ACID SMILE CCCC([O-])=O C4H7O2 -1 Marvin 26.1 7 2026-09-18 -BUTYRIC_ACID InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2 -1 Marvin 26.1 7 2026-09-18 -BUTYRIC_ACID InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -BUTYRYL-COA SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -BUTYRYL-COA InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -BUTYRYL-COA InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -BUTYRYL-P SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-18 -BUTYRYL-P InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-18 -BUTYRYL-P InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Bacillus-Cereus-HF-PS-Polysaccharide SMILE C[C@H]1O[C@H](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(=O)CC[C@@H](O[C@H]1O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H42N3O18 -1 Marvin 26.1 7 2026-09-18 -Bacillus-Teichuronic-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7NC(C)=O)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C96H143N12O69P -7 Marvin 26.1 7 2026-09-18 -Bacteriochlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1[nH]2)[nH+]5)[nH]4)n3 C20H19N4 1 Marvin 26.1 7 2026-09-18 -Bacteriochlorins InChI InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/p+1/b15-9-,16-10-,19-11-,20-12- C20H19N4 1 Marvin 26.1 7 2026-09-18 -Bacteriochlorins InChIKey FWBFDXIBOYYUPH-DBLYXWCISA-O Marvin 26.1 7 2026-09-18 -Bacteriochlorophyll-a SMILE *[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C53H71MgN4O6 0 Marvin 26.1 7 2026-09-18 -Bacteriochlorophyll-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C48H53MgN4O5 0 Marvin 26.1 7 2026-09-18 -Bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O4 -1 Marvin 26.1 7 2026-09-18 -Bacteriochlorophyllide-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O5 -1 Marvin 26.1 7 2026-09-18 -Basic-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 -Behenoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PS 0 Marvin 26.1 7 2026-09-18 -Benzoin SMILE OC(C(=O)c1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-18 -Benzoin InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-18 -Benzoin InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Benzylacylouridines SMILE [*]CC([*])OC([*])N1C=C(Cc2cccc([*])c2)C(=O)NC1=O C14H12N2O3 0 Marvin 26.1 7 2026-09-18 -Beta-3-hydroxybutyryl-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 -Beta-3-hydroxybutyryl-TYPE-I-FAS-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 -Beta-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Beta-Aspartyl-Peptides SMILE [NH3+][C@@H](CC(=O)NC([*])C([*])=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -Beta-C-phycocyanin-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Beta-C-phycocyanin-PCB82 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Beta-D-Fructofuranosides SMILE OC[C@H]1O[C@@](CO)(O[*])[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Beta-D-Galactosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Beta-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -Beta-D-Mannosides SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Beta-D-fucosides SMILE C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Beta-D-glucan-w-C-3-substitution SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O[*])[C@H]2O)[C@@H]1O C12H19O11 0 Marvin 26.1 7 2026-09-18 -Beta-D-glucosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Beta-Galactofuranosides SMILE OC[C@@H](O)C1O[C@@H](O[*])[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Beta-Glucoside-6-P SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9P -2 Marvin 26.1 7 2026-09-18 -Beta-Glycosylated-Hydroxymethylated-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -Beta-L-Rhamnosides SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Beta-L-arabinosides SMILE O[C@H]1CO[C@H](O[*])[C@H](O)[C@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -Beta-Lactams SMILE [*]C1C([*])C(=O)N1[*] C3H2NO 0 Marvin 26.1 7 2026-09-18 -Beta-OH-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(O)cc1 C23H36N4O11PS 1 Marvin 26.1 7 2026-09-18 -Beta-Phycoerythrocyanins-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Beta-Phycoerythrocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -Beta-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Beta-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -Beta-amino-acids SMILE [NH3+]C([*])CC([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -Beta-hydroxy-Trp-Tryptophanyl-CP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@@H](O)c1c[nH]c2ccccc12 C25H37N5O10PS 1 Marvin 26.1 7 2026-09-18 -Beta-hydroxydecanoyl-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -Beta-hydroxydecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -Beta-hydroxynonanoyl-ACPs SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -Beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1 C23H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -Beta-lactones SMILE [*]C1OC(=O)C1[*] C3H2O2 0 Marvin 26.1 7 2026-09-18 -Beta-phellandrene SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 -Beta-phellandrene InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-18 -Beta-phellandrene InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Beta-phosphoglucomutase SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -Beta-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Beta-tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9 -2 Marvin 26.1 7 2026-09-18 -Beta-tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -Beta-tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12 -2 Marvin 26.1 7 2026-09-18 -Beta-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 -Biotin-EC6-4-1-4 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 -Biotinylated-MadF-Proteins SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3S 1 Marvin 26.1 7 2026-09-18 -Bis-NAC-GLC-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]2O)O[C@@H]1CO C28H47N2O21 0 Marvin 26.1 7 2026-09-18 -Bisdiphospho-myo-inositol-polyphosphates SMILE OP([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C1OP([O-])(=O)OP(O)([O-])=O C6H8O30P8 -12 Marvin 26.1 7 2026-09-18 -Bisdiphospho-myo-inositol-polyphosphates InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12 C6H8O30P8 -12 Marvin 26.1 7 2026-09-18 -Bisdiphospho-myo-inositol-polyphosphates InChIKey GXPFHIDIIMSLOF-UHFFFAOYSA-B Marvin 26.1 7 2026-09-18 -Bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H73N17O21S2 1 Marvin 26.1 7 2026-09-18 -Bmp1-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -Bmp1-dibromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PS 0 Marvin 26.1 7 2026-09-18 -Bmp1-monobromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PS 0 Marvin 26.1 7 2026-09-18 -Bmp1-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -Bmp1-tribromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PS 0 Marvin 26.1 7 2026-09-18 -Brachyurin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Branched-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Branched-GDGTs SMILE OC[C@H]1CO[*]O[C@@H](CO)CO[*]O1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Branched-L-arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C40H64O33 0 Marvin 26.1 7 2026-09-18 -Branched-Nonanoyl-BryA-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PS 0 Marvin 26.1 7 2026-09-18 -Branched-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3OC[C@H]3O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 -Branched-truncated-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]2OC[C@H]2O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 -Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2 0 Marvin 26.1 7 2026-09-18 -Brassinolide-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)C3CC[C@]12C)O[*] C28H44O6 0 Marvin 26.1 7 2026-09-18 -Bromide SMILE Br[*] Br 0 Marvin 26.1 7 2026-09-18 -BryA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -BryB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -BryC-PKS SMILE 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SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PS 0 Marvin 26.1 7 2026-09-18 -Butanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PS 0 Marvin 26.1 7 2026-09-18 -Butirosins SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -Butirosins InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14?,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -Butirosins InChIKey XEQLFNPSYWZPOW-KRKVEZTKSA-Q Marvin 26.1 7 2026-09-18 -C-3-NONENAL SMILE CCCCC\C=C\CC=O C9H16O 0 Marvin 26.1 7 2026-09-18 -C-3-NONENAL InChI 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[O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -C-terminal-HypE-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -C-terminal-HypE-S-carboxamidyl-L-Cysteine SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 -C-terminal-L-Ala-L-Cys SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](CS)C([O-])=O C6H11N2O3S 0 Marvin 26.1 7 2026-09-18 -C-terminal-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -C-terminal-L-alanine SMILE C[C@H]([NH2+][*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -C1 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 -C1 InChI InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-18 -C1 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-18 -C14-Asn-Ala-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H63N6O12PS 0 Marvin 26.1 7 2026-09-18 -C14-Asn-Butan-2-aminyl-Acet-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N6O12PS 0 Marvin 26.1 7 2026-09-18 -C14-Asn-Butan-2-aminyl-Malonyl-ClbC-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H69N6O13PS 0 Marvin 26.1 7 2026-09-18 -C14-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)N[C@@H](CC[S@+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H91N12O17PS2 2 Marvin 26.1 7 2026-09-18 -C14-Asn-ClbN-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N5O11PS 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)[C@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C57H87N12O18PS3 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyclo-Ac-ClbI-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C45H76N7O15PS 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyclo-Ac-G-C-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H82N9O16PS2 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C55H84N11O17PS3 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyclo-Ac-G-C-G-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H83N10O17PS2 0 Marvin 26.1 7 2026-09-18 -C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C47H79N8O16PS 0 Marvin 26.1 7 2026-09-18 -C16-Ceramides SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3 0 Marvin 26.1 7 2026-09-18 -C18-Phytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 -C18-Steroids SMILE CC12CCCC1C1CCC3CCCCC3C1CC2 C18H30 0 Marvin 26.1 7 2026-09-18 -C18-Steroids InChI InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3 C18H30 0 Marvin 26.1 7 2026-09-18 -C18-Steroids InChIKey GRXPVLPQNMUNNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19-Steroids SMILE CC12CCCC1C1CCC3CCCCC3(C)C1CC2 C19H32 0 Marvin 26.1 7 2026-09-18 -C19-Steroids InChI InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3 C19H32 0 Marvin 26.1 7 2026-09-18 -C19-Steroids InChIKey QZLYKIGBANMMBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C19SKELETON SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-18 -C19SKELETON InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12+,13+,14+,17-,18-,19+/m0/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-18 -C19SKELETON InChIKey MHVYWTXXZIFXDT-NCZVAQAKSA-M Marvin 26.1 7 2026-09-18 -C2 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C2 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87?/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C2 InChIKey QSVYTJPCVMYPIS-HDFHLOPTSA-D Marvin 26.1 7 2026-09-18 -C20-Phytoceramides SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C21H42NO4 0 Marvin 26.1 7 2026-09-18 -C20SKELETON SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 -C20SKELETON InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13-,14+,15-,18-,19+,20-/m0/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 -C20SKELETON InChIKey UJFQJDAESQJXTG-ZXNKCSPYSA-L Marvin 26.1 7 2026-09-18 -C21-Steroids SMILE CC(=O)C1CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33O 0 Marvin 26.1 7 2026-09-18 -C27-22S-hydroxysteroid SMILE CC(C)CC[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48O 0 Marvin 26.1 7 2026-09-18 -C27-22S-hydroxysteroid InChI InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 -C27-22S-hydroxysteroid InChIKey OLYXNPLLTCKGPC-SZMCTDDBSA-N Marvin 26.1 7 2026-09-18 -C27-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H78N3O9PS 0 Marvin 26.1 7 2026-09-18 -C27-Steroids SMILE CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48 0 Marvin 26.1 7 2026-09-18 -C27-Steroids InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3 C27H48 0 Marvin 26.1 7 2026-09-18 -C27-Steroids InChIKey XIIAYQZJNBULGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C28-22S-hydroxysteroid SMILE CC(C)C(C)C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 -C28-22S-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 -C28-22S-hydroxysteroid InChIKey XCYIMZFGSRPMQH-YVXPVVMSSA-N Marvin 26.1 7 2026-09-18 -C28-3-beta-hydroxysteroid SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-18 -C28-3-beta-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 -C28-3-beta-hydroxysteroid InChIKey ARYTXMNEANMLMU-HFDUOMAPSA-N Marvin 26.1 7 2026-09-18 -C28-Steroids SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50 0 Marvin 26.1 7 2026-09-18 -C28-Steroids InChI InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3 C28H50 0 Marvin 26.1 7 2026-09-18 -C28-Steroids InChIKey WAAWMJYYKITCGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C29-22S-hydroxysteroid SMILE CCC(C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52O 0 Marvin 26.1 7 2026-09-18 -C29-22S-hydroxysteroid InChI InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1 C29H52O 0 Marvin 26.1 7 2026-09-18 -C29-22S-hydroxysteroid InChIKey TVGPNLFBDBNZSL-GPVPRDKBSA-N Marvin 26.1 7 2026-09-18 -C29-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H82N3O9PS 0 Marvin 26.1 7 2026-09-18 -C29-Steroids SMILE CCC(CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52 0 Marvin 26.1 7 2026-09-18 -C29-Steroids InChI InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3 C29H52 0 Marvin 26.1 7 2026-09-18 -C29-Steroids InChIKey GKBHKNPLNHLYHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -C3 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 -C3 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-18 -C3 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-18 -C30-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H84N3O9PS 0 Marvin 26.1 7 2026-09-18 -C32-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PS 0 Marvin 26.1 7 2026-09-18 -C32-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H88N3O9PS 0 Marvin 26.1 7 2026-09-18 -C34-Botryococcenes SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CCC(C)C(\C)=C/CC(C)C(C)=C)C=C C34H58 0 Marvin 26.1 7 2026-09-18 -C34-Botryococcenes InChI InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20- C34H58 0 Marvin 26.1 7 2026-09-18 -C34-Botryococcenes InChIKey RTJNCOBGELQZOV-RGELNFILSA-N Marvin 26.1 7 2026-09-18 -C34-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PS 0 Marvin 26.1 7 2026-09-18 -C37-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O10PS 0 Marvin 26.1 7 2026-09-18 -C37-phenolcarboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C51H86N3O13PS 0 Marvin 26.1 7 2026-09-18 -C37-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PS 0 Marvin 26.1 7 2026-09-18 -C4 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 -C4 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-18 -C4 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-18 -C40-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O10PS 0 Marvin 26.1 7 2026-09-18 -C40-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PS 0 Marvin 26.1 7 2026-09-18 -C5 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C5 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-18 -C5 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA InChIKey IGGGNUSEBUZFTR-VKNDNNCMSA-I Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA-FUC4NAC SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA-FUC4NAC InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-18 -C55-PP-GLCNAC-MANNACA-FUC4NAC InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-18 -C6 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -C6 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -C6 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-18 -C7 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 -C7 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 -C7 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 2026-09-18 -C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C([*])=O C78H151O2 0 Marvin 26.1 7 2026-09-18 -C8 SMILE [NH3+][C@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -C8 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -C8 InChIKey GMKMEZVLHJARHF-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 -C8-Hydroxy-Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1O C17H19N2O8 0 Marvin 26.1 7 2026-09-18 -C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C85H167O3 0 Marvin 26.1 7 2026-09-18 -C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H167O3 0 Marvin 26.1 7 2026-09-18 -C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H169O3 0 Marvin 26.1 7 2026-09-18 -C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C([*])=O C86H167O3 0 Marvin 26.1 7 2026-09-18 -C9-Reduced-Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H47N4O18PS 0 Marvin 26.1 7 2026-09-18 -CA+2 SMILE [Ca++] Ca 2 Marvin 26.1 7 2026-09-18 -CA+2 InChI InChI=1S/Ca/q+2 Ca 2 Marvin 26.1 7 2026-09-18 -CA+2 InChIKey BHPQYMZQTOCNFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CAAL-proteins SMILE CC(C)C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C15H23N5O6S 0 Marvin 26.1 7 2026-09-18 -CAAX-proteins SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*] C11H14N5O6S 0 Marvin 26.1 7 2026-09-18 -CADAVERINE SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-18 -CADAVERINE InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-18 -CADAVERINE InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CAFFEATE SMILE Oc1ccc(C=CC([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CAFFEATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CAFFEATE InChIKey QAIPRVGONGVQAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CAFFEOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CAFFEOYL-COA InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CAFFEOYL-COA InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-18 -CAFFEOYLQUINATE SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-18 -CAFFEOYLQUINATE InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-18 -CAFFEOYLQUINATE InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-18 -CAFFEOYLSHIKIMATE SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 -CAFFEOYLSHIKIMATE InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C16H15O8 -1 Marvin 26.1 7 2026-09-18 -CAFFEOYLSHIKIMATE InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-M Marvin 26.1 7 2026-09-18 -CALCIDIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 -CALCIDIOL InChI InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+/t20-,23+,24-,25+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -CALCIDIOL InChIKey JWUBBDSIWDLEOM-WIFPIRAHSA-N Marvin 26.1 7 2026-09-18 -CALCITRIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -CALCITRIOL InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -CALCITRIOL InChIKey GMRQFYUYWCNGIN-DRQJEBLXSA-N Marvin 26.1 7 2026-09-18 -CAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -CAMP InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -CAMP InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CANAVANINE SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-18 -CANAVANINE InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-18 -CANAVANINE InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -CANAVANINOSUCCINATE SMILE [NH3+][C@@H](CCONC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C9H15N4O7 -1 Marvin 26.1 7 2026-09-18 -CANAVANINOSUCCINATE InChI InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)/p-1/t4-,5?/m0/s1 C9H15N4O7 -1 Marvin 26.1 7 2026-09-18 -CANAVANINOSUCCINATE InChIKey SGYMGUGIGTWWLU-ROLXFIACSA-M Marvin 26.1 7 2026-09-18 -CAPREOMYCIN SMILE NC(=O)N\C=C1/NC(=O)C(CNC(=O)CC([NH3+])CCC[NH3+])NC(=O)C(C[*])NC(=O)C([NH3+])CNC(=O)C(NC1=O)C1CCNC(=[NH2+])N1 C25H47N14O7 4 Marvin 26.1 7 2026-09-18 -CAPSAICIN SMILE COc1cc(CN=C(O)CCCC\C=C\C(C)C)ccc1O C18H27NO3 0 Marvin 26.1 7 2026-09-18 -CAPSAICIN InChI InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ C18H27NO3 0 Marvin 26.1 7 2026-09-18 -CAPSAICIN InChIKey YKPUWZUDDOIDPM-SOFGYWHQSA-N Marvin 26.1 7 2026-09-18 -CAPSANTHIN SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 -CAPSANTHIN InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 -CAPSANTHIN InChIKey VYIRVAXUEZSDNC-RDJLEWNRSA-N Marvin 26.1 7 2026-09-18 -CAPSORUBIN SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -CAPSORUBIN InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -CAPSORUBIN InChIKey GVOIABOMXKDDGU-YUURSNASSA-N Marvin 26.1 7 2026-09-18 -CARBAMATE SMILE NC([O-])=O CH2NO2 -1 Marvin 26.1 7 2026-09-18 -CARBAMATE InChI InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 CH2NO2 -1 Marvin 26.1 7 2026-09-18 -CARBAMATE InChIKey KXDHJXZQYSOELW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CARBAMOYL-P SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-18 -CARBAMOYL-P InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)[C@@H](O)c1ccccc1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CARBOXYMETHYL-HYDROXYPHENYLPROPCOA InChI InChI=1S/C32H46N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,23-26,30,43-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19+,23-,24+,25+,26-,30+/m0/s1 C32H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CARBOXYMETHYL-HYDROXYPHENYLPROPCOA InChIKey DVSQFPLMOLPRDU-WCROGVKBSA-H Marvin 26.1 7 2026-09-18 -CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)CNc1ccccc1C([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P InChI InChI=1S/C12H16NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,10-11,13,15-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3/t10-,11+/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -CARBOXYPHENYLAMINO-DEOXYRIBULOSE-P InChIKey QKMBYNRMPRKVTO-MNOVXSKESA-K Marvin 26.1 7 2026-09-18 -CARDIOLIPIN SMILE OC(COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C13H16O17P2 -2 Marvin 26.1 7 2026-09-18 -CARNITINE SMILE C[N+](C)(C)C[C@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 -CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 -CARNITINE InChIKey PHIQHXFUZVPYII-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CARNOSINE SMILE [NH3+]CCC([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 -CARNOSINE InChI InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1 C9H13N4O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-18 -CDP InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -CDP-1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O C33H48N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CDP-2-3-4-Saturated-Diacylglycerols SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*])[C@@H](O)[C@H]1O C20H29N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CDP-36-DIDEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CDP-36-DIDEOXY-D-MANNOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CDP-36-DIDEOXY-D-MANNOSE InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-18 -CDP-ABEQUOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CDP-ABEQUOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CDP-ABEQUOSE InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-18 -CDP-ACYLGLYCEROL SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]1O C13H18N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CDP-CHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 -CDP-CHOLINE InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-18 -CDP-CHOLINE InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-18 -CDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CDP-D-GLUCOSE InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CDP-D-GLUCOSE InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-18 -CDP-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 -CDP-ETHANOLAMINE InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-18 -CDP-ETHANOLAMINE InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 -CDP-N-METHYLETHANOLAMIN SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-18 -CEPHALOSPORIN-C InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-18 -CETRAXATE SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-18 -CETRAXATE InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20) C17H23NO4 0 Marvin 26.1 7 2026-09-18 -CETRAXATE InChIKey FHRSHSOEWXUORL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CETRAXATE-BENZYL-ESTER SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 -CETRAXATE-BENZYL-ESTER InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1 C24H30NO4 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -CH33ADO InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -CH4 SMILE C CH4 0 Marvin 26.1 7 2026-09-18 -CH4 InChI InChI=1S/CH4/h1H4 CH4 0 Marvin 26.1 7 2026-09-18 -CH4 InChIKey VNWKTOKETHGBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CHALCONE-CMPD SMILE O=C(\C=C\c1ccccc1)c1ccccc1 C15H12O 0 Marvin 26.1 7 2026-09-18 -CHALCONE-CMPD InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ C15H12O 0 Marvin 26.1 7 2026-09-18 -CHALCONE-CMPD InChIKey DQFBYFPFKXHELB-VAWYXSNFSA-N Marvin 26.1 7 2026-09-18 -CHENODEOXYCHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CHENODEOXYCHOLATE InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CHENODEOXYCHOLATE InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-18 -CHITIN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21 0 Marvin 26.1 7 2026-09-18 -CHITOBIOSE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -CHITOBIOSE InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -CHITOBIOSE 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InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/p-1/t10-,11-/m1/s1 C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-18 -CHLORAMPHENICOL-3-ACETATE InChIKey VVOIFRARHIZCJD-GHMZBOCLSA-M Marvin 26.1 7 2026-09-18 -CHLORATE SMILE [O-][Cl+]([O-])=O ClO3 -1 Marvin 26.1 7 2026-09-18 -CHLORATE InChI InChI=1S/ClO3/c2-1(3)4/q-1 ClO3 -1 Marvin 26.1 7 2026-09-18 -CHLORATE InChIKey TYJXBNGPLHOYOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CHLORDECONE SMILE ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl C10Cl10O 0 Marvin 26.1 7 2026-09-18 -CHLORDECONE InChI InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 C10Cl10O 0 Marvin 26.1 7 2026-09-18 -CHLORDECONE InChIKey LHHGDZSESBACKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CHLORDECONE-ALCOHOL SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 -CHLORDECONE-ALCOHOL InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-18 -CHLORDECONE-ALCOHOL InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CHLORITE SMILE O=[Cl-]=O ClO2 -1 Marvin 26.1 7 2026-09-18 -CHLORITE InChI InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 ClO2 -1 Marvin 26.1 7 2026-09-18 -CHLORITE InChIKey QBWCMBCROVPCKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CHLOROACETALDEHYDE SMILE ClCC=O C2H3ClO 0 Marvin 26.1 7 2026-09-18 -CHLOROACETALDEHYDE InChI InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 C2H3ClO 0 Marvin 26.1 7 2026-09-18 -CHLOROACETALDEHYDE InChIKey QSKPIOLLBIHNAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CHLOROACETIC-ACID SMILE [O-]C(=O)CCl C2H2ClO2 -1 Marvin 26.1 7 2026-09-18 -CHLOROACETIC-ACID InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2ClO2 -1 Marvin 26.1 7 2026-09-18 -CHLOROACETIC-ACID InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CHLOROACETOL-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CCl 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C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H72MgN4O5 0 Marvin 26.1 7 2026-09-18 -CHLOROPHYLL-B SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 -CHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O5 -1 Marvin 26.1 7 2026-09-18 -CHOCOLA_A SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-18 -CHOCOLA_A InChI 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-CIS-4-HYDROXY-D-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CIS-4-HYDROXY-D-PROLINE InChIKey PMMYEEVYMWASQN-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -CIS-ACONITATE SMILE [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 -CIS-ACONITATE InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1- C6H3O6 -3 Marvin 26.1 7 2026-09-18 -CIS-ACONITATE InChIKey GTZCVFVGUGFEME-IWQZZHSRSA-K Marvin 26.1 7 2026-09-18 -CIS-CIS-MUCONATE SMILE [O-]C(=O)\C=C/C=C\C([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 -CIS-CIS-MUCONATE InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2/b3-1-,4-2- C6H4O4 -2 Marvin 26.1 7 2026-09-18 -CIS-CIS-MUCONATE InChIKey TXXHDPDFNKHHGW-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 -CIS-D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -CIS-DELTA3-DECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -CIS-DELTA3-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -CIS-DIHYDRODIOL-DERIV-PHEAC SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1(O)C=CC=C[C@@H]1O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CIS-DIHYDRODIOL-DERIV-PHEAC InChI InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t16-,17+,21-,22-,23+,27-,29+/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CIS-DIHYDRODIOL-DERIV-PHEAC InChIKey FGLOXTAZEAOLJK-LEHNLPACSA-I Marvin 26.1 7 2026-09-18 -CIS-N-METHYL-S-781314-TETRAHYDROPRO SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-18 -CIS-N-METHYL-S-781314-TETRAHYDROPRO InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-18 -CIS-N-METHYL-S-781314-TETRAHYDROPRO InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-18 -CIS-P-COUMARATE SMILE Oc1ccc(\C=C/C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -CIS-P-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-18 -CIS-P-COUMARATE InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-18 -CIT SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 -CIT InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 -CIT InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CITRATE-LYASE SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 -CL- SMILE [Cl-] Cl -1 Marvin 26.1 7 2026-09-18 -CL- InChI InChI=1S/ClH/h1H/p-1 Cl -1 Marvin 26.1 7 2026-09-18 -CL- InChIKey VEXZGXHMUGYJMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CLAVAMINATE SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -CLAVAMINATE InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-18 -CLAVAMINATE InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-18 -CMC-dextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27 -4 Marvin 26.1 7 2026-09-18 -CMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CMP InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CMP InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CMP-KDO SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 -CMP-KDO InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-18 -CMP-KDO InChIKey YWWJKULNWGRYAS-XKKDATLGSA-K Marvin 26.1 7 2026-09-18 -CMP-N-ACETYL-NEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 -CMP-N-ACETYL-NEURAMINATE InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-18 -CMP-N-ACETYL-NEURAMINATE InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-18 -CO+1 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-18 -CO+1 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-18 -CO+1 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CO+2 SMILE [Co++] Co 2 Marvin 26.1 7 2026-09-18 -CO+2 InChI InChI=1S/Co/q+2 Co 2 Marvin 26.1 7 2026-09-18 -CO+2 InChIKey XLJKHNWPARRRJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CO+3 SMILE [Co+3] Co 3 Marvin 26.1 7 2026-09-18 -CO+3 InChI InChI=1S/Co/q+3 Co 3 Marvin 26.1 7 2026-09-18 -CO+3 InChIKey JAWGVVJVYSANRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CO-A SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -CO-A InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-18 -CO-A InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-18 -CO-dehydrogenase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -CO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-18 -CO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-18 -CO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -COB-I-ALAMIN SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -COB-I-ALAMIN InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -COB-I-ALAMIN InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 -COBALT-FACTOR-III SMILE [Co++].Cc1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 -COBALT-FACTOR-III InChI InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-18 -COBALT-FACTOR-III InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-18 -COBALT-SIROHYDROCHLORIN SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -COBALT-SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-18 -COBALT-SIROHYDROCHLORIN InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -COBINAMIDE SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 -COBINAMIDE InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-18 -COBINAMIDE InChIKey BKQPJHODCLLECL-JFYQDRLCSA-K Marvin 26.1 7 2026-09-18 -CODEINE SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-18 -CODEINE InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -CODEINE InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 -CODEINONE SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-18 -CODEINONE InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -CODEINONE InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-18 -COFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -COFORMYCIN InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-18 -COFORMYCIN InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-18 -COLUMBAMINE SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O C20H20NO4 1 Marvin 26.1 7 2026-09-18 -COLUMBAMINE InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 C20H20NO4 1 Marvin 26.1 7 2026-09-18 -COLUMBAMINE InChIKey YYFOFDHQVIODOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CONIFERYL-ALCOHOL SMILE COc1cc(\C=C\CO)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-18 -CONIFERYL-ALCOHOL InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ C10H12O3 0 Marvin 26.1 7 2026-09-18 -CONIFERYL-ALCOHOL InChIKey JMFRWRFFLBVWSI-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -CONIFERYL-ALDEHYDE SMILE COc1cc(\C=C\C=O)ccc1O C10H10O3 0 Marvin 26.1 7 2026-09-18 -CONIFERYL-ALDEHYDE InChI InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ C10H10O3 0 Marvin 26.1 7 2026-09-18 -CONIFERYL-ALDEHYDE InChIKey DKZBBWMURDFHNE-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_I SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_I InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_I InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_III SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_III InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRINOGEN_III InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_I SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_I InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_I InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_III SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_III InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-18 -COPROPORPHYRIN_III InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-18 -CORTICOSTERONE SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-18 -CORTICOSTERONE InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 C21H30O4 0 Marvin 26.1 7 2026-09-18 -CORTICOSTERONE InChIKey OMFXVFTZEKFJBZ-HJTSIMOOSA-N Marvin 26.1 7 2026-09-18 -CORTISOL SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O5 0 Marvin 26.1 7 2026-09-18 -CORTISOL InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-18 -CORTISOL InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-18 -CORTISONE SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H28O5 0 Marvin 26.1 7 2026-09-18 -CORTISONE InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 -CORTISONE InChIKey MFYSYFVPBJMHGN-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-18 -CORTOL SMILE CC12CC(O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H36O5 0 Marvin 26.1 7 2026-09-18 -CORTOL InChI InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17?,18?,19?,20?,21+/m1/s1 C21H36O5 0 Marvin 26.1 7 2026-09-18 -CORTOL InChIKey FFPUNPBUZDTHJI-SVKJGYKXSA-N Marvin 26.1 7 2026-09-18 -CORTOLONE SMILE CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H34O5 0 Marvin 26.1 7 2026-09-18 -CORTOLONE InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19?,20?,21+/m1/s1 C21H34O5 0 Marvin 26.1 7 2026-09-18 -CORTOLONE InChIKey JXCOSKURGJMQSG-BIGUCYEBSA-N Marvin 26.1 7 2026-09-18 -CORYDALINE SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-18 -CORYDALINE InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-18 -CORYDALINE InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-18 -COUMARALDEHYDE SMILE Oc1ccc(\C=C\C=O)cc1 C9H8O2 0 Marvin 26.1 7 2026-09-18 -COUMARALDEHYDE InChI InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ C9H8O2 0 Marvin 26.1 7 2026-09-18 -COUMARALDEHYDE InChIKey CJXMVKYNVIGQBS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -COUMARATE SMILE Oc1ccc(\C=C\C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-18 -COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C9H7O3 -1 Marvin 26.1 7 2026-09-18 -COUMARATE InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-18 -COUMARIN SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 -COUMARIN InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 -COUMARIN InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -COUMARYL-ALCOHOL SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -COUMARYL-ALCOHOL InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-18 -COUMARYL-ALCOHOL InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -CPD-0 SMILE CC1=CC(=O)c2c(O)cc([O-])cc2O1 C10H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-0 InChI InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1 C10H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-0 InChIKey NCUJRUDLFCGVOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-1 SMILE CO[C@H]1C=C2[C@H]3C[NH+](Cc4cc5OCOc5cc34)[C@H]2C[C@@H]1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-1 InChI InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/p+1/t12-,13-,14-,15-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-1 InChIKey MKYLOMHWHWEFCT-AJNGGQMLSA-O Marvin 26.1 7 2026-09-18 -CPD-10 SMILE CC1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 -CPD-10 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-18 -CPD-10 InChIKey CDZYMIMBOQKLDJ-YDYIGBEGSA-J Marvin 26.1 7 2026-09-18 -CPD-1001 SMILE CC(C)c1ccc(C)cc1 C10H14 0 Marvin 26.1 7 2026-09-18 -CPD-1001 InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C10H14 0 Marvin 26.1 7 2026-09-18 -CPD-1001 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10011 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-10011 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-10011 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-10012 SMILE [NH3+]CCC[NH2+]CCC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -CPD-10012 InChI InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-18 -CPD-10012 InChIKey PUDIBYZCMYMCQI-ZETCQYMHSA-P Marvin 26.1 7 2026-09-18 -CPD-10013 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C11H19N3O6P -3 Marvin 26.1 7 2026-09-18 -CPD-10013 InChI InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-3/t6-,7-,8-/m0/s1 C11H19N3O6P -3 Marvin 26.1 7 2026-09-18 -CPD-10013 InChIKey GINJFDRNADDBIN-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 -CPD-10014 SMILE COC1CC(C)C2(O)OC1C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C(C)C(OC(=O)C1CCCCN1C(=O)C2=O)C(\C)=C\C1CCC(O)C(O)C1)OC C43H67NO12 0 Marvin 26.1 7 2026-09-18 -CPD-10014 InChI InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+ C43H67NO12 0 Marvin 26.1 7 2026-09-18 -CPD-10014 InChIKey VHOPGJHKSPGXIZ-AMASXYNMSA-N Marvin 26.1 7 2026-09-18 -CPD-10016 SMILE COC1CC(CCC1O)\C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C1C)OC C44H69NO12 0 Marvin 26.1 7 2026-09-18 -CPD-10016 InChI InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+ C44H69NO12 0 Marvin 26.1 7 2026-09-18 -CPD-10016 InChIKey QJJXYPPXXYFBGM-FWWCNTFXSA-N Marvin 26.1 7 2026-09-18 -CPD-10017 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C39H41N10O24P2 -7 Marvin 26.1 7 2026-09-18 -CPD-10017 InChI InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/p-7/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 C39H41N10O24P2 -7 Marvin 26.1 7 2026-09-18 -CPD-10017 InChIKey WYXLWMBDMKFRML-CSDPJWOXSA-G Marvin 26.1 7 2026-09-18 -CPD-10019 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=N1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10019 InChI InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/p-1/t8-/m0/s1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10019 InChIKey DBOMTIHROGSFTI-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-1002 SMILE CC(C)c1ccc(CO)cc1 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-1002 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-1002 InChIKey OIGWAXDAPKFNCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10020 SMILE [O-]C1=[NH+][C@H](Cc2ccccc2)C([O-])=N1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10020 InChI InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/p-1/t8-/m1/s1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10020 InChIKey DBOMTIHROGSFTI-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -CPD-10021 SMILE [O-]C1=N\C(=C/c2c[nH]c3ccccc23)C([O-])=N1 C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 -CPD-10021 InChI InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/p-2/b10-5- C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 -CPD-10021 InChIKey WJZHVBZSCOLDKV-YHYXMXQVSA-L Marvin 26.1 7 2026-09-18 -CPD-10022 SMILE [O-]C1=N\C(=C/c2c[nH]c3ccccc23)C([O-])=N1 C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 -CPD-10022 InChI InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/p-2/b10-5- C12H7N3O2 -2 Marvin 26.1 7 2026-09-18 -CPD-10022 InChIKey WJZHVBZSCOLDKV-YHYXMXQVSA-L Marvin 26.1 7 2026-09-18 -CPD-10023 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-10023 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-10023 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-10024 SMILE CC(S)C[C@@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-10024 InChI InChI=1S/C6H10N2O2S/c1-3(11)2-4-5(9)8-6(10)7-4/h3-4,11H,2H2,1H3,(H2,7,8,9,10)/p-1/t3?,4-/m0/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-10024 InChIKey AZVYKZVXFUFETE-BKLSDQPFSA-M Marvin 26.1 7 2026-09-18 -CPD-10026 SMILE C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10026 InChI 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Marvin 26.1 7 2026-09-18 -CPD-10030 SMILE C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10030 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10030 InChIKey KRCZYMFUWVJCLI-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 -CPD-10031 SMILE C[C@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10031 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10031 InChIKey KRCZYMFUWVJCLI-IVZWLZJFSA-N Marvin 26.1 7 2026-09-18 -CPD-10032 SMILE C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10032 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10032 InChIKey KRCZYMFUWVJCLI-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-10033 SMILE C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10033 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InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-10068 InChIKey BBKYOZJVRPOMGL-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 -CPD-10069 SMILE C[C@H]1CC[C@@H](COC1=O)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-10069 InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)10(11)12-6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-10069 InChIKey BBKYOZJVRPOMGL-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -CPD-1007 SMILE CC(C)C(=O)\C=C\C(\C([O-])=O)=C(/O)C([O-])=O C10H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-1007 InChI InChI=1S/C10H12O6/c1-5(2)7(11)4-3-6(9(13)14)8(12)10(15)16/h3-5,12H,1-2H3,(H,13,14)(H,15,16)/p-2/b4-3+,8-6+ C10H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-1007 InChIKey QIADQBIXDULDTJ-PBOULFJWSA-L Marvin 26.1 7 2026-09-18 -CPD-10071 SMILE CC(CC[C@H](CO)C(C)=C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10071 InChI 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HOWDEROVXAADRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10082 SMILE CC([O-])=NC(Cc1ccc(O)cc1)C([O-])=NC1[C@@H](CO)OC([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C21H24N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-10082 InChI InChI=1S/C21H25N7O6/c1-10(30)26-13(6-11-2-4-12(31)5-3-11)20(33)27-15-14(7-29)34-21(17(15)32)28-9-25-16-18(22)23-8-24-19(16)28/h2-5,8-9,13-15,17,21,29,31-32H,6-7H2,1H3,(H,26,30)(H,27,33)(H2,22,23,24)/p-1/t13?,14-,15?,17-,21?/m1/s1 C21H24N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-10082 InChIKey KMIFETQCXBGPDB-AYTAQOBQSA-M Marvin 26.1 7 2026-09-18 -CPD-10083 SMILE CNc1[nH+]cnc2n(cnc12)C1O[C@H](CO)C(N=C([O-])C(Cc2ccc(O)cc2)N=C(C)[O-])[C@H]1O C22H26N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-10083 InChI InChI=1S/C22H27N7O6/c1-11(31)27-14(7-12-3-5-13(32)6-4-12)21(34)28-16-15(8-30)35-22(18(16)33)29-10-26-17-19(23-2)24-9-25-20(17)29/h3-6,9-10,14-16,18,22,30,32-33H,7-8H2,1-2H3,(H,27,31)(H,28,34)(H,23,24,25)/p-1/t14?,15-,16?,18-,22?/m1/s1 C22H26N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-10083 InChIKey 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26.1 7 2026-09-18 -CPD-10091 InChIKey LADKVYSQIGJMFP-CKHJIVCFSA-L Marvin 26.1 7 2026-09-18 -CPD-10092 SMILE [O-][N+](=O)c1ccc(cc1)C(=O)CBr C8H6BrNO3 0 Marvin 26.1 7 2026-09-18 -CPD-10092 InChI InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 C8H6BrNO3 0 Marvin 26.1 7 2026-09-18 -CPD-10092 InChIKey MBUPVGIGAMCMBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10093 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-10093 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-10093 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10094 SMILE CC12CCCCC1O2 C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-10094 InChI InChI=1S/C7H12O/c1-7-5-3-2-4-6(7)8-7/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-10094 InChIKey FIEKVYPYFQSFTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10095 SMILE C1CCC2OC2C1 C6H10O 0 Marvin 26.1 7 2026-09-18 -CPD-10095 InChI InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 C6H10O 0 Marvin 26.1 7 2026-09-18 -CPD-10095 InChIKey ZWAJLVLEBYIOTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10096 SMILE C1C2OC2c2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-18 -CPD-10096 InChI InChI=1S/C9H8O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-4,8-9H,5H2 C9H8O 0 Marvin 26.1 7 2026-09-18 -CPD-10096 InChIKey UKGCFMYYDATGNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10097 SMILE CCCC(CCC)C(O)=N C8H17NO 0 Marvin 26.1 7 2026-09-18 -CPD-10097 InChI InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) C8H17NO 0 Marvin 26.1 7 2026-09-18 -CPD-10097 InChIKey OMOMUFTZPTXCHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10098 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-18 -CPD-10098 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-18 -CPD-10098 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-10099 SMILE CCCCCC(O)=N C6H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-10099 InChI InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) C6H13NO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,5-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-18 -CPD-10101 InChIKey ILDPUOKUEKVHIL-QYYRPYCUSA-P Marvin 26.1 7 2026-09-18 -CPD-10102 SMILE CC(C)[C@H]1CC[C@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10102 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-10102 InChIKey NFLGAXVYCFJBMK-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 -CPD-10107 SMILE CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-10107 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-10107 InChIKey GGAXPLCKKANQED-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 -CPD-10108 SMILE CC(C)[C@H]1CC[C@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-10108 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-10108 InChIKey GGAXPLCKKANQED-DTWKUNHWSA-N Marvin 26.1 7 2026-09-18 -CPD-10110 SMILE CC(O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-10110 InChI InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-10110 InChIKey XVULBTBTFGYVRC-HHUCQEJWSA-N Marvin 26.1 7 2026-09-18 -CPD-10113 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10113 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10113 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-18 -CPD-10114 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-10114 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-10114 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-18 -CPD-10115 SMILE C[C@@H]1C(O)C(=O)[C@@]2(C)C(CCC=C2C)[C@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O C20H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-10115 InChI InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13?,14-,16?,18-,19-,20+/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-10115 InChIKey ISTOHHFNKVUOKP-HYPWIQCWSA-N Marvin 26.1 7 2026-09-18 -CPD-10116 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10116 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10116 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-18 -CPD-10117 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-10117 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-10117 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-18 -CPD-10118 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C[C@H]1O C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD-10118 InChI InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,10+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD-10118 InChIKey NLIHPCYXRYQPSD-BAJZRUMYSA-K Marvin 26.1 7 2026-09-18 -CPD-10120 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-18 -CPD-10120 InChI InChI=1S/C10H17N6O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1 C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-18 -CPD-10120 InChIKey BPRNAIIYYOQQKN-QYYRPYCUSA-L Marvin 26.1 7 2026-09-18 -CPD-10121 SMILE CC1=CN([C@H]2C[C@H]([NH3+])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-18 -CPD-10121 InChI InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-18 -CPD-10121 InChIKey FGYGYHFEBIMMKO-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -CPD-10127 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C12H20N6O6P -1 Marvin 26.1 7 2026-09-18 -CPD-10127 InChI InChI=1S/C12H21N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9-10,12,19H,3,13H2,1-2H3,(H,14,15)(H2,20,21,22)/p-1/t6-,7-,9-,10?,12-/m1/s1 C12H20N6O6P -1 Marvin 26.1 7 2026-09-18 -CPD-10127 InChIKey INXXRNBDPBDNHK-QWZOQRNMSA-M Marvin 26.1 7 2026-09-18 -CPD-10128 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O C12H21N6O3 1 Marvin 26.1 7 2026-09-18 -CPD-10128 InChI InChI=1S/C12H20N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9-10,12,19-20H,3,13H2,1-2H3,(H,14,15)/p+1/t6-,7-,9-,10?,12-/m1/s1 C12H21N6O3 1 Marvin 26.1 7 2026-09-18 -CPD-10128 InChIKey DSSTVWUKGOEEFW-QWZOQRNMSA-O Marvin 26.1 7 2026-09-18 -CPD-10129 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-10129 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-10129 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-18 -CPD-10130 SMILE COC1C(C)OC(OC\C(OC)=C2\OC(Oc3ccc(\C=C(/C)\C(\[O-])=N\C4C(CO)OC(C4O)n4cnc5c(ncnc45)N(C)C)cc3)C(O)C2O)C(O)C1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 -CPD-10130 InChI InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/p-1/b17-12+,30-22- C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 -CPD-10130 InChIKey HELPZWNRUYNCJQ-QWJSOBSRSA-M Marvin 26.1 7 2026-09-18 -CPD-10131 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@H]2[C@@H](O)[C@@H](O[C@@H]2C([O-])=O)n2cnc3c(N)[nH+]cnc23)cc1 C20H23N7O6 0 Marvin 26.1 7 2026-09-18 -CPD-10131 InChI InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1 C20H23N7O6 0 Marvin 26.1 7 2026-09-18 -CPD-10131 InChIKey TXYMIIPGRTXESZ-JDZCFQESSA-N Marvin 26.1 7 2026-09-18 -CPD-10135 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](CO)COC1=O C13H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-10135 InChI InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m1/s1 C13H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-10135 InChIKey REAWNMHCBIUKLZ-ZYHUDNBSSA-N Marvin 26.1 7 2026-09-18 -CPD-10137 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-10137 InChI InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/p-2/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1 C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-10137 InChIKey CIGMWJSHHWGAQO-PWQKZPJYSA-L Marvin 26.1 7 2026-09-18 -CPD-10139 SMILE CC(=C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10139 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10139 InChIKey CCEFMUBVSUDRLG-BBBLOLIVSA-N Marvin 26.1 7 2026-09-18 -CPD-10140 SMILE CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10140 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10140 InChIKey CCEFMUBVSUDRLG-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-10141 SMILE CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10141 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10141 InChIKey CCEFMUBVSUDRLG-AEJSXWLSSA-N Marvin 26.1 7 2026-09-18 -CPD-10142 SMILE CC(=C)[C@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10142 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-10142 InChIKey CCEFMUBVSUDRLG-LPEHRKFASA-N Marvin 26.1 7 2026-09-18 -CPD-10143 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-18 -CPD-10143 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-18 -CPD-10143 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-18 -CPD-10145 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-18 -CPD-10145 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-18 -CPD-10145 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10146 SMILE NC(=[NH2+])SSC(N)=[NH2+] C2H8N4S2 2 Marvin 26.1 7 2026-09-18 -CPD-10146 InChI InChI=1S/C2H6N4S2/c3-1(4)7-8-2(5)6/h(H3,3,4)(H3,5,6)/p+2 C2H8N4S2 2 Marvin 26.1 7 2026-09-18 -CPD-10146 InChIKey GJLUFTKZCBBYMV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-10147 SMILE N[C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-10147 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3?,4+,5-,6? C6H15N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-10147 InChIKey ANLMVXSIPASBFL-XGNJAFTASA-O Marvin 26.1 7 2026-09-18 -CPD-10148 SMILE NC(=[NH2+])N[C@H]1[C@H](O)C(O)[C@H](O)[C@@H](NC(N)=[NH2+])C1O C8H20N6O4 2 Marvin 26.1 7 2026-09-18 -CPD-10148 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3?,4+,5-,6? C8H20N6O4 2 Marvin 26.1 7 2026-09-18 -CPD-10148 InChIKey MSXMXWJPFIDEMT-XGNJAFTASA-P Marvin 26.1 7 2026-09-18 -CPD-10149 SMILE NC(=[NH2+])NC1[C@@H](O)C(O)C(O)C(O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-18 -CPD-10149 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4?,5?,6? C7H16N3O5 1 Marvin 26.1 7 2026-09-18 -CPD-10149 InChIKey LXQDZCCPYLOHOJ-OAVICHNKSA-O Marvin 26.1 7 2026-09-18 -CPD-10150 SMILE NC(=[NH2+])NO CH6N3O 1 Marvin 26.1 7 2026-09-18 -CPD-10150 InChI InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1 CH6N3O 1 Marvin 26.1 7 2026-09-18 -CPD-10150 InChIKey WFBHRSAKANVBKH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-10151 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-10151 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-10151 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-18 -CPD-10152 SMILE [NH3+]C1CC(O)C(O)C([NH3+])C1O C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-10152 InChI InChI=1S/C6H14N2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h2-6,9-11H,1,7-8H2/p+2 C6H16N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-10152 InChIKey FEKVBGUMJMUMFQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-10157 SMILE [Fe++].[NH3+][C@@H](CC[NH2+][C@@H](CCN1CCC1C([O-])=O)C([O-])=O)C([O-])=O C12H20FeN3O6 1 Marvin 26.1 7 2026-09-18 -CPD-10157 InChI InChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/q;+2/p-1/t7-,8-,9?;/m0./s1 C12H20FeN3O6 1 Marvin 26.1 7 2026-09-18 -CPD-10157 InChIKey JIBPFVLGFJYRFE-IWKQBAGXSA-M Marvin 26.1 7 2026-09-18 -CPD-10158 SMILE C[C@H]1CCC[C@@]2(C)CCCC[C@]12O C12H22O 0 Marvin 26.1 7 2026-09-18 -CPD-10158 InChI InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 C12H22O 0 Marvin 26.1 7 2026-09-18 -CPD-10158 InChIKey JLPUXFOGCDVKGO-TUAOUCFPSA-N Marvin 26.1 7 2026-09-18 -CPD-10159 SMILE C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10159 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10159 InChIKey ZVZPKUXZGROCDB-IFRRKGDKSA-N Marvin 26.1 7 2026-09-18 -CPD-10160 SMILE C[C@H]1CCC[C@@]2(C)CCC=CC12 C12H20 0 Marvin 26.1 7 2026-09-18 -CPD-10160 InChI InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 C12H20 0 Marvin 26.1 7 2026-09-18 -CPD-10160 InChIKey HDVGBFCTHLFNEE-ASKATJPDSA-N Marvin 26.1 7 2026-09-18 -CPD-10162 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10162 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10162 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10163 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-10163 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-10163 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-10164 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-10164 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-10164 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-18 -CPD-10165 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-10165 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-10165 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-18 -CPD-10166 SMILE CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-10166 InChI InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1 C20H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-10166 InChIKey JJDSVOQKAOJVOK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-10167 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-10167 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-10167 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-18 -CPD-10168 SMILE CC(=O)CCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-10168 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3 C20H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-10168 InChIKey JGXCLZAVTLWCBF-UHFFFAOYSA-N Marvin 26.1 7 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OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10220 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10220 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-18 -CPD-10223 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-10223 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-10223 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-18 -CPD-10224 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-10224 InChI InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-10224 InChIKey BQCCAEOLPYCBAE-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 -CPD-10225 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-10225 InChI InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-10225 InChIKey FNLHPZUNSZDBLN-CBPJZXOFSA-M Marvin 26.1 7 2026-09-18 -CPD-10226 SMILE [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@]1(O)CO C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-10226 InChI InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-10226 InChIKey KYORZMSTOXVELJ-ARQDHWQXSA-M Marvin 26.1 7 2026-09-18 -CPD-10227 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=[NH2+] C4H9NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-10227 InChI InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C4H9NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-10227 InChIKey PXPUXFCEGUOIKX-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 -CPD-10228 SMILE [NH3+][C@H](CC(=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-10228 InChI InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,5-,6+/m1/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-10228 InChIKey ZGCVXINXGQLNFK-PUFIMZNGSA-L Marvin 26.1 7 2026-09-18 -CPD-10229 SMILE [NH3+][C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-10229 InChI InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1 C7H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-10229 InChIKey WEKGHNWYEFXAQP-SYTVJDICSA-N Marvin 26.1 7 2026-09-18 -CPD-1023 SMILE CC(=O)N(O)CCC[NH3+] C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-1023 InChI InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-1023 InChIKey GESGFMPICZBILN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-10230 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-10230 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-10230 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -CPD-10231 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10231 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10231 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10236 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-10236 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-10236 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -CPD-10237 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-10237 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-10237 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-18 -CPD-10238 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-10238 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-10238 InChIKey SZBBSPYCRZEOIN-KATQMFCOSA-M Marvin 26.1 7 2026-09-18 -CPD-10239 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H40NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-10239 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H40NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-10239 InChIKey VCKBLTRSSYIXLX-KATQMFCOSA-M Marvin 26.1 7 2026-09-18 -CPD-10240 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O C35H41NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-10240 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-10240 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-18 -CPD-10241 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-10241 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-10241 InChIKey MHOUUNHTVCQAIF-HRFOQIDISA-M Marvin 26.1 7 2026-09-18 -CPD-10242 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-10242 InChI InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-2/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-10242 InChIKey VFGOUSMZKMNRLA-CVQHHNHTSA-L Marvin 26.1 7 2026-09-18 -CPD-10243 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-10243 InChI InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/p-2/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-10243 InChIKey PHKOJKSYBBXXED-OCENJLCRSA-L Marvin 26.1 7 2026-09-18 -CPD-10244 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10244 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10244 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-18 -CPD-10245 SMILE CC\C=C\C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10245 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3+,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10245 InChIKey DTOSIQBPPRVQHS-NSAMXNATSA-M Marvin 26.1 7 2026-09-18 -CPD-10246 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-10246 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-10246 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-10247 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-10247 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-10247 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -CPD-10254 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10254 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10254 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 -CPD-10255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10255 InChI InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10255 InChIKey JDKLSTJMXDRYAJ-PCRJDALTSA-I Marvin 26.1 7 2026-09-18 -CPD-10256 SMILE Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C21H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-10256 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-10256 InChIKey OOXBEOHCOCMKAC-UTOQUPLUSA-N Marvin 26.1 7 2026-09-18 -CPD-10257 SMILE COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-10257 InChI InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-10257 InChIKey GKGSHNPKQBMHTD-AFJQJTPPSA-N Marvin 26.1 7 2026-09-18 -CPD-10258 SMILE COc1cc(O)c(O)c(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O3 0 Marvin 26.1 7 2026-09-18 -CPD-10258 InChI InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(25-2)18-21(23)22(19)24/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O3 0 Marvin 26.1 7 2026-09-18 -CPD-10258 InChIKey WYDMSRWLWYJAPH-AFJQJTPPSA-N Marvin 26.1 7 2026-09-18 -CPD-10259 SMILE COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10259 InChI InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8- C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10259 InChIKey FGWRUVXUQWGLOX-AFJQJTPPSA-M Marvin 26.1 7 2026-09-18 -CPD-10260 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10260 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10260 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -CPD-10261 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10261 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10261 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-18 -CPD-10262 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10262 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10262 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-18 -CPD-10263 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10263 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10263 InChIKey DGAGPZOBTQYNRE-VMSIWEJCSA-N Marvin 26.1 7 2026-09-18 -CPD-10267 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10267 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10267 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-10269 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10269 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10269 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 -CPD-10270 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10270 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10270 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-18 -CPD-10271 SMILE CC[C@H](C)[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10271 InChI InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10271 InChIKey YEGAKLYOVHUQIJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -CPD-10272 SMILE CC[C@H](C)[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10272 InChI InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10272 InChIKey SCCQCCCXSLYFHJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -CPD-10273 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-10273 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-10273 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-18 -CPD-10274 SMILE CC[C@H](C)\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-10274 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-10274 InChIKey SEWWFHKIKWFJNV-YIWIKUPCSA-N Marvin 26.1 7 2026-09-18 -CPD-10275 SMILE CC[C@H](C)C#N C5H9N 0 Marvin 26.1 7 2026-09-18 -CPD-10275 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 C5H9N 0 Marvin 26.1 7 2026-09-18 -CPD-10275 InChIKey RCEJCSULJQNRQQ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-10277 SMILE CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-10277 InChI InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-10277 InChIKey WEWBWVMTOYUPHH-QHAQEBJBSA-N Marvin 26.1 7 2026-09-18 -CPD-10278 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10278 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10278 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 -CPD-10279 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10279 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10279 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -CPD-10280 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10280 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10280 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 -CPD-10282 SMILE CCCCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10282 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)/p-1/b13-12+,15-14+,17-16+,19-18+,21-20+ C22H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10282 InChIKey YEKFYCQGYMVFKR-MBFZXKRTSA-M Marvin 26.1 7 2026-09-18 -CPD-10283 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10283 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10283 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -CPD-10284 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10284 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10284 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -CPD-10285 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10285 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10285 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 -CPD-10290 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 -CPD-10290 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-18 -CPD-10290 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-18 -CPD-10291 SMILE O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-10291 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-10291 InChIKey CXQWRCVTCMQVQX-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 -CPD-10296 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10296 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10296 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-18 -CPD-10299 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-10299 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-10299 InChIKey DLRVVLDZNNYCBX-JZSVMVJISA-N Marvin 26.1 7 2026-09-18 -CPD-103 SMILE O=COCc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-103 InChI InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-103 InChIKey UYWQUFXKFGHYNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10301 SMILE NC(=[NH2+])NCCCC(N=C([O-])CC([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10301 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10301 InChIKey QCGCETFHYOEVAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10303 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-10303 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-10303 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-18 -CPD-10307 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-10307 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-10307 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-18 -CPD-10308 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10308 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-10308 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-18 -CPD-10309 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-10309 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16?,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-10309 InChIKey OJSLFVXSYWEYPC-KPCFHAMBSA-K Marvin 26.1 7 2026-09-18 -CPD-10313 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -CPD-10313 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -CPD-10313 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-18 -CPD-10314 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -CPD-10314 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-18 -CPD-10314 InChIKey GZLIMKLKXDFTJR-ZVWGYSLJSA-H Marvin 26.1 7 2026-09-18 -CPD-10318 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@@H]1O C24H20O13 -2 Marvin 26.1 7 2026-09-18 -CPD-10318 InChI InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/p-2/t17-,21-,22+,23-,24-/m1/s1 C24H20O13 -2 Marvin 26.1 7 2026-09-18 -CPD-10318 InChIKey JXWAQRJFONLTSI-ASDZUOGYSA-L Marvin 26.1 7 2026-09-18 -CPD-10320 SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10320 InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10320 InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 -CPD-10321 SMILE CCC(C)C1N=C([O-])C2CCCN2C(=O)C(CC(C)C)OC(=O)CCN=C([O-])C(C)N(C)C(=O)C(C(C)C)N(C)C1=O C30H49N5O7 -2 Marvin 26.1 7 2026-09-18 -CPD-10321 InChI InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/p-2 C30H49N5O7 -2 Marvin 26.1 7 2026-09-18 -CPD-10321 InChIKey GNBHVMBELHWUIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-10322 SMILE C1CCC(CC1)N=C=NC1CCCCC1 C13H22N2 0 Marvin 26.1 7 2026-09-18 -CPD-10322 InChI InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 C13H22N2 0 Marvin 26.1 7 2026-09-18 -CPD-10322 InChIKey QOSSAOTZNIDXMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10323 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-10323 InChI 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InChI=1S/C27H30O14/c1-9-19(32)22(35)24(37)27(38-9)41-26-23(36)20(33)16(8-28)40-25(26)18-13(31)7-15-17(21(18)34)12(30)6-14(39-15)10-2-4-11(29)5-3-10/h2-7,9,16,19-20,22-29,31-37H,8H2,1H3/p-2/t9-,16+,19-,20+,22+,23-,24+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 -CPD-10345 InChIKey BGPMMCPSTAYIEL-JWUFSHJESA-L Marvin 26.1 7 2026-09-18 -CPD-10347 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O15 -1 Marvin 26.1 7 2026-09-18 -CPD-10347 InChI InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-1/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 C27H29O15 -1 Marvin 26.1 7 2026-09-18 -CPD-10347 InChIKey HGUVPEBGCAVWID-KETMJRJWSA-M Marvin 26.1 7 2026-09-18 -CPD-10348 SMILE 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InChI=1S/C26H28O14/c27-7-16-20(32)22(34)23(35)25(39-16)18-15(40-26-24(36)19(31)12(30)8-37-26)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,12,16,19-20,22-28,30-36H,7-8H2/p-1/t12-,16-,19+,20-,22+,23-,24-,25+,26+/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-18 -CPD-10349 InChIKey YWTMOKNFGZQLRN-XKDPPCGASA-M Marvin 26.1 7 2026-09-18 -CPD-10353 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-10353 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-10353 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD-10354 SMILE CC(=O)C(C)(C)O C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-10354 InChI InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-10354 InChIKey BNDRWEVUODOUDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10356 SMILE COc1cc(\C=C\COC(=O)CCCC\C=C\C(C)C)ccc1O C20H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-10356 InChI InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ C20H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-10356 InChIKey ZEWSMOFWZCBFSU-OAMUUVBCSA-N Marvin 26.1 7 2026-09-18 -CPD-10358 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-10358 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-10358 InChIKey XMOCLSLCDHWDHP-SWLSCSKDSA-N Marvin 26.1 7 2026-09-18 -CPD-10359 SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 -CPD-10363 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15 0 Marvin 26.1 7 2026-09-18 -CPD-10364 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C23H36O20 0 Marvin 26.1 7 2026-09-18 -CPD-10366 SMILE COC(Cc1ccccc1)C(C)\C=C(/C)\C=C\C1N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(C)C(\N=C(\O)/C(=C\C)/N(C)C(=O)CCC(N=C([O-])C1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 -CPD-10366 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8+ C41H56N8O10 -4 Marvin 26.1 7 2026-09-18 -CPD-10366 InChIKey IXBQSRWSVIBXNC-ANPQUZCZSA-J Marvin 26.1 7 2026-09-18 -CPD-10368 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(N=C([O-])[C@H](CCc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC([O-])=N)N=C[O-])[C@@H](C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10368 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6/t22-,23+,24+,29+,30-,31?,32-,35?,36-,37-,38-/m0/s1 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10368 InChIKey HVJQTJPQRUVUKC-KWUULNTLSA-H Marvin 26.1 7 2026-09-18 -CPD-10369 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10369 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10369 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -CPD-10370 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 -CPD-10370 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-18 -CPD-10370 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-18 -CPD-10371 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 -CPD-10371 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-18 -CPD-10371 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-18 -CPD-10372 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10372 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10372 InChIKey TZHROWIOAVYSMP-YOTVQMMASA-H Marvin 26.1 7 2026-09-18 -CPD-10373 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10373 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10373 InChIKey OYHPNVXZUBWKJE-NDJHOONXSA-H Marvin 26.1 7 2026-09-18 -CPD-10374 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10374 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19-/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-18 -CPD-10374 InChIKey IFBHVTFUCLENGH-VHTRSIFJSA-H Marvin 26.1 7 2026-09-18 -CPD-10375 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-10375 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-10375 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-18 -CPD-10376 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-10376 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21+,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-10376 InChIKey LUEYTMPPCOCKBX-KTJODWGBSA-N Marvin 26.1 7 2026-09-18 -CPD-10377 SMILE CO[C@H](CC\C(C)=C\C=C/CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-10377 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7-,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-10377 InChIKey LUEYTMPPCOCKBX-ROLIPQDHSA-N Marvin 26.1 7 2026-09-18 -CPD-10378 SMILE CC[C@@H](C)[C@@H](N=C([O-])[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C([O-])=NCCCCNC(N)=[NH2+])OS([O-])(=O)=O C29H44N6O9S -2 Marvin 26.1 7 2026-09-18 -CPD-10378 InChI InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/p-2/t17-,19+,21-,22+,23+,24-,25-/m1/s1 C29H44N6O9S -2 Marvin 26.1 7 2026-09-18 -CPD-10378 InChIKey WZVRXEOKWMIDDV-HTKJFTDNSA-L Marvin 26.1 7 2026-09-18 -CPD-10379 SMILE CN1C2=CC(=[NH2+])C=CC2=Nc2c1cccc2C([O-])=O C14H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-10379 InChI InChI=1S/C14H11N3O2/c1-17-11-4-2-3-9(14(18)19)13(11)16-10-6-5-8(15)7-12(10)17/h2-7,15H,1H3,(H,18,19) C14H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-10379 InChIKey BYCCNAAWRIKPAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10380 SMILE CCCCCCC[C@H]([NH3+])[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C34H48N4O9S -2 Marvin 26.1 7 2026-09-18 -CPD-10380 InChI InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/p-2/t26-,27-,28-,29-,30-,48?/m0/s1 C34H48N4O9S -2 Marvin 26.1 7 2026-09-18 -CPD-10380 InChIKey LCOSSHYAIKTVFM-VKRCEVIMSA-L Marvin 26.1 7 2026-09-18 -CPD-10381 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 -CPD-10381 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-18 -CPD-10381 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 -CPD-10382 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 -CPD-10382 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-18 -CPD-10382 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-18 -CPD-10383 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10383 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10383 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -CPD-10384 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10384 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10384 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-18 -CPD-10385 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10385 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10385 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-18 -CPD-10386 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10386 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10386 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-18 -CPD-10387 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10387 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-18 -CPD-10387 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-18 -CPD-10388 SMILE CC[C@@H]1N(C)C(=O)CC[C@@H](N=C([O-])[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC)N=C([O-])[C@@H](N=C([O-])[C@@H](C)[C@@H](N=C1[O-])C([O-])=O)C(C)C)C([O-])=O C40H57N5O10 -6 Marvin 26.1 7 2026-09-18 -CPD-10388 InChI InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/p-6/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1 C40H57N5O10 -6 Marvin 26.1 7 2026-09-18 -CPD-10388 InChIKey MESJISIEDVKBAM-AUGMYIQTSA-H Marvin 26.1 7 2026-09-18 -CPD-10389 SMILE CC(C)[C@@H]1[NH+]=C([O-])C2CSC(=N2)[C@H](Cc2ccccc2)N=C([O-])C2CSC(=N2)[C@H](C)N=C([O-])[C@H]2N=C1O[C@@H]2C C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10389 InChI InChI=1S/C27H34N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-2/t14-,15+,17-,18?,19?,20-,21-/m0/s1 C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10389 InChIKey WNSIWZVQPOAVNY-XKYJWWAMSA-L Marvin 26.1 7 2026-09-18 -CPD-10390 SMILE CC(C)C1N=C([O-])c2csc(n2)C(Cc2ccccc2)N=C([O-])C2CSC(=N2)C(C)N=C([O-])C2N=C1OC2C C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-18 -CPD-10390 InChI InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-3 C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-18 -CPD-10390 InChIKey BRLJUCBNCZSZRH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-10391 SMILE CC(C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](N=C(O)c2csc(n2)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10391 InChI InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/p-2/t13-,16+,17+,18+,19+/m1/s1 C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10391 InChIKey USFFWHGVKNECEY-RUZYHRDJSA-L Marvin 26.1 7 2026-09-18 -CPD-10393 SMILE CC(C)[C@H]1N=C(O)c2nc(oc2C)[C@@H](C)N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])c2csc1n2 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10393 InChI InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-13(7-33-21)17(29)23-10(4)20-24-12(6-32-20)16(28)22-9(3)19-27-15(11(5)31-19)18(30)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,29)(H,26,30)/p-2/t9-,10-,14-/m1/s1 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10393 InChIKey MDIRDFOZMJDCMK-GPCCPHFNSA-L Marvin 26.1 7 2026-09-18 -CPD-10394 SMILE CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C([O-])=N[C@@H](C)c2nc(cs2)C(O)=N1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-18 -CPD-10394 InChI InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/p-1/t18-,19-,21-,23-,25-/m0/s1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-18 -CPD-10394 InChIKey HTERYHQTEBIQTA-USLAZGEGSA-M Marvin 26.1 7 2026-09-18 -CPD-10395 SMILE CC(C)[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10395 InChI InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/p-2/t9-,14+/m0/s1 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10395 InChIKey CRISVSOALHAQCE-LKFCYVNXSA-L Marvin 26.1 7 2026-09-18 -CPD-10396 SMILE CSCC[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-10396 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11+/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-10396 InChIKey DMFUPHMBLSJHNR-GXSJLCMTSA-L Marvin 26.1 7 2026-09-18 -CPD-10398 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2coc(n2)[C@H](C)N=C([O-])[C@H]2COC(=N2)[C@@H](Cc2ccccc2)N=C([O-])c2csc1n2 C27H27N6O5S -3 Marvin 26.1 7 2026-09-18 -CPD-10398 InChI InChI=1S/C27H30N6O5S/c1-4-14(2)21-27-32-20(13-39-27)24(36)29-17(10-16-8-6-5-7-9-16)26-31-18(12-38-26)22(34)28-15(3)25-30-19(11-37-25)23(35)33-21/h5-9,11,13-15,17-18,21H,4,10,12H2,1-3H3,(H,28,34)(H,29,36)(H,33,35)/p-3/t14-,15-,17+,18+,21-/m0/s1 C27H27N6O5S -3 Marvin 26.1 7 2026-09-18 -CPD-10398 InChIKey PNCLWRPJCHTJRB-XJSPYZKOSA-K Marvin 26.1 7 2026-09-18 -CPD-10399 SMILE CCC(C)C1N=C([O-])c2coc(n2)C(C)N=C([O-])C(CO)N=C([O-])C(Cc2ccccc2)N=C([O-])c2csc1n2 C27H28N6O6S -4 Marvin 26.1 7 2026-09-18 -CPD-10399 InChI InChI=1S/C27H32N6O6S/c1-4-14(2)21-27-32-20(13-40-27)25(38)29-17(10-16-8-6-5-7-9-16)22(35)30-18(11-34)23(36)28-15(3)26-31-19(12-39-26)24(37)33-21/h5-9,12-15,17-18,21,34H,4,10-11H2,1-3H3,(H,28,36)(H,29,38)(H,30,35)(H,33,37)/p-4 C27H28N6O6S -4 Marvin 26.1 7 2026-09-18 -CPD-10399 InChIKey YHWCLQASEOOYBT-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-104 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-104 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-104 InChIKey QZMUBZJJJKIXKV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-10401 SMILE C[C@@H]1N=C([O-])c2csc(n2)C(C)N=C([O-])c2csc(n2)C(C)N=C(O)c2nc1oc2C C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10401 InChI InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/p-2/t7-,8?,9?/m0/s1 C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-10401 InChIKey VSHFFGIAFGCZHA-UEJVZZJDSA-L Marvin 26.1 7 2026-09-18 -CPD-10402 SMILE CSCC[C@@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-10402 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11-/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-10402 InChIKey DMFUPHMBLSJHNR-ONGXEEELSA-L Marvin 26.1 7 2026-09-18 -CPD-10404 SMILE CCC[C@H]1N=C([O-])c2csc(n2)[C@H](C)N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC)C(C)C C30H47N5O6S -2 Marvin 26.1 7 2026-09-18 -CPD-10404 InChI InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/p-2/t17-,18-,19-,20+,22-,23-,24-/m0/s1 C30H47N5O6S -2 Marvin 26.1 7 2026-09-18 -CPD-10404 InChIKey LOMSNBSLWHBACM-LNJFAXJLSA-L Marvin 26.1 7 2026-09-18 -CPD-10405 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-10405 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-10405 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-18 -CPD-10406 SMILE CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C([O-])=N[C@H](Cc1ccccc1)c1nccs1)OC)[NH+](C)[C@@H](C(C)C)C(O)=NC(=O)[C@H]([C@@H](C)CC)N(C)C C43H70N6O6S 0 Marvin 26.1 7 2026-09-18 -CPD-10406 InChI InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)36(27(3)4)41(52)46-42(53)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(43-44-22-24-56-43)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52,53)/t28-,29-,30+,32+,33-,34+,36-,37?,38-,39?/m0/s1 C43H70N6O6S 0 Marvin 26.1 7 2026-09-18 -CPD-10406 InChIKey QUBPPXJLERPMJG-KHXKPWQOSA-N Marvin 26.1 7 2026-09-18 -CPD-10407 SMILE CCCC([O-])=N[C@@H](C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@H]1[C@H](C)OC(=O)C(N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]([C@H](C)O)N2C(O)CC[C@@H](N=C([O-])[C@H](CC(C)C)N=C1[O-])C2=O)C(C)C C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10407 InChI InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/p-6/t22-,23+,24-,25-,28+,29-,30-,33?,34?,35-,36-,37+/m0/s1 C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-18 -CPD-10407 InChIKey IZUSQHCHSMJXLV-KZVJGMRKSA-H Marvin 26.1 7 2026-09-18 -CPD-10408 SMILE CC[C@H](C)[C@@H](NC([O-])=[NH+][C@@H]1CCCCN=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@H](C)N(C)C(=O)[C@@H](CCc2ccccc2)N=C([O-])[C@@H](N=C1[O-])[C@@H](C)CC)C([O-])=O C42H56N7O8 -5 Marvin 26.1 7 2026-09-18 -CPD-10408 InChI InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/p-5/t26-,27-,28-,31+,32+,33-,34-,35+/m0/s1 C42H56N7O8 -5 Marvin 26.1 7 2026-09-18 -CPD-10408 InChIKey UHGIIADZWWCEKS-ZOTLXPJXSA-I Marvin 26.1 7 2026-09-18 -CPD-1041 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-1041 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-1041 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-18 -CPD-10411 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-10411 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-10411 InChIKey XMOCLSLCDHWDHP-IUODEOHRSA-N Marvin 26.1 7 2026-09-18 -CPD-10413 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-10413 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-10413 InChIKey RSYUFYQTACJFML-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -CPD-10414 SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2 0 Marvin 26.1 7 2026-09-18 -CPD-10415 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C99H124N20O17 -16 Marvin 26.1 7 2026-09-18 -CPD-10415 InChI InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/p-16/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1 C99H124N20O17 -16 Marvin 26.1 7 2026-09-18 -CPD-10415 InChIKey ZWCXYZRRTRDGQE-LUPIJMBPSA-A Marvin 26.1 7 2026-09-18 -CPD-10416 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O17 -16 Marvin 26.1 7 2026-09-18 -CPD-10416 InChI InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/p-16/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O17 -16 Marvin 26.1 7 2026-09-18 -CPD-10416 InChIKey LQSMEVHEYXACJP-DSHASFMGSA-A Marvin 26.1 7 2026-09-18 -CPD-10417 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O18 -16 Marvin 26.1 7 2026-09-18 -CPD-10417 InChI InChI=1S/C97H139N19O18/c1-50(2)37-71(106-84(121)58(17)104-79(120)48-102-94(131)80(54(9)10)103-49-118)87(124)105-59(18)85(122)114-82(56(13)14)96(133)116-83(57(15)16)97(134)115-81(55(11)12)95(132)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-72(38-51(3)4)88(125)110-75(41-60-31-33-64(119)34-32-60)91(128)107-74(40-53(7)8)90(127)112-77(43-62-46-100-69-29-23-20-26-66(62)69)92(129)108-73(39-52(5)6)89(126)111-76(86(123)98-35-36-117)42-61-45-99-68-28-22-19-25-65(61)68/h19-34,45-47,49-59,71-78,80-83,99-101,117,119H,35-44,48H2,1-18H3,(H,98,123)(H,102,131)(H,103,118)(H,104,120)(H,105,124)(H,106,121)(H,107,128)(H,108,129)(H,109,130)(H,110,125)(H,111,126)(H,112,127)(H,113,132)(H,114,122)(H,115,134)(H,116,133)/p-16/t58-,59-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O18 -16 Marvin 26.1 7 2026-09-18 -CPD-10417 InChIKey HABZTEMEEGKJMS-ZVOVLZPRSA-A Marvin 26.1 7 2026-09-18 -CPD-10418 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-18 -CPD-10418 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-18 -CPD-10418 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10419 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-18 -CPD-10419 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-18 -CPD-10419 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-18 -CPD-1042 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD-1042 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD-1042 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 -CPD-10420 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 -CPD-10420 InChI 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InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10477 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-18 -CPD-10481 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10481 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10481 InChIKey ZNCHPOYZMVVJCK-DIPBILQQSA-N Marvin 26.1 7 2026-09-18 -CPD-10483 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-10483 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-10483 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -CPD-10484 SMILE O[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10484 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14-/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10484 InChIKey XWPBBHHZDYSYMS-HKUMRIAESA-M Marvin 26.1 7 2026-09-18 -CPD-10488 SMILE [NH3+]C(CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-10488 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-10488 InChIKey BYHJHXPTQMMKCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10489 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-18 -CPD-10489 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-18 -CPD-10489 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10490 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-10490 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-10490 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10494 SMILE [Fe+7].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 7 Marvin 26.1 7 2026-09-18 -CPD-10494 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 7 Marvin 26.1 7 2026-09-18 -CPD-10494 InChIKey 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InChI=1S/C22H38O19/c23-5-1-35-20(15(31)9(5)25)37-3-7-11(27)12(28)17(33)22(40-7)41-18-8(39-19(34)14(30)13(18)29)4-38-21-16(32)10(26)6(24)2-36-21/h5-34H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1 C22H38O19 0 Marvin 26.1 7 2026-09-18 -CPD-10498 InChIKey HHXODKCLMMLNCM-ABVJEWOGSA-N Marvin 26.1 7 2026-09-18 -CPD-105 SMILE O[C@@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-105 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-105 InChIKey YHXHKYRQLYQUIH-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -CPD-10503 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10503 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10503 InChIKey HHVQPBXBALLUDF-QORHGLQKSA-N Marvin 26.1 7 2026-09-18 -CPD-10505 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10505 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10505 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-18 -CPD-10507 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-10507 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-10507 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10510 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-10510 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-10510 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10511 SMILE [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O C16H28O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10511 InChI InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C16H28O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10511 InChIKey QQHJDPROMQRDLA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-10512 SMILE [O-]C(=O)CCCCCCCCCCCCCCC=O C16H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10512 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10512 InChIKey NKVUEIHJDGURIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10514 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10514 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10514 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10515 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10515 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17+/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10515 InChIKey VACHUYIREGFMSP-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -CPD-10520 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-10520 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-10520 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10523 SMILE O[C@H]1Nc2ccccc2[C@H]1O C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-10523 InChI InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7-11H/t7-,8-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-10523 InChIKey MLCFNGQWWKZFBD-HTQZYQBOSA-N Marvin 26.1 7 2026-09-18 -CPD-10525 SMILE O=C1\C(Nc2ccccc12)=C1/Nc2ccccc2C1=O C16H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10525 InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ C16H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10525 InChIKey COHYTHOBJLSHDF-BUHFOSPRSA-N Marvin 26.1 7 2026-09-18 -CPD-10527 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-10527 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C28H47O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10552 InChI InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/p-1/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 C28H47O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10552 InChIKey JIFNDZCDNLFAKC-YAODFNMUSA-M Marvin 26.1 7 2026-09-18 -CPD-10553 SMILE CC(CC([O-])=O)[C@H]1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C23H37O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10553 InChI InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/p-1/t12?,13?,14-,15-,16?,17?,18-,19+,21?,22+,23-/m1/s1 C23H37O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10553 InChIKey SHUYNJFEXPRUGR-HVRPCISWSA-M Marvin 26.1 7 2026-09-18 -CPD-10556 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10556 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10556 InChIKey IIWDDMINEZBCTG-RUAADODMSA-I Marvin 26.1 7 2026-09-18 -CPD-10557 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10557 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29?,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-10557 InChIKey MHVCMYOMCROIEL-JFRVUCCLSA-I Marvin 26.1 7 2026-09-18 -CPD-10559 SMILE [NH3+]CS([O-])(=O)=O CH5NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-10559 InChI InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) CH5NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-10559 InChIKey OBESRABRARNZJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10560 SMILE OCS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-10560 InChI InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-10560 InChIKey DETXZQGDWUJKMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10566 SMILE CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -CPD-10566 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3/t19-,20+,21-,22-,24+,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -CPD-10566 InChIKey ZWTGNSZOWCZDDE-BNYLYJPMSA-N Marvin 26.1 7 2026-09-18 -CPD-10570 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-10570 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-10570 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-18 -CPD-10571 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-18 -CPD-10571 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-18 -CPD-10571 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-18 -CPD-10574 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10574 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-10574 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10575 SMILE Cc1ccc(C([O-])=O)c(O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10575 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-10575 InChIKey NJESAXZANHETJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10576 SMILE Oc1cc(Cl)ccc1C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10576 InChI InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10576 InChIKey LWXFCZXRFBUOOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10577 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-18 -CPD-10577 InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-18 -CPD-10577 InChIKey WFZKUWGUJVKMHC-DRLBFNKMSA-N Marvin 26.1 7 2026-09-18 -CPD-10578 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10578 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10578 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-18 -CPD-10582 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-10582 InChI InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-10582 InChIKey OFHCOWSQAMBJIW-AVJTYSNKSA-N Marvin 26.1 7 2026-09-18 -CPD-10583 SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10583 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-10583 InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 -CPD-10585 SMILE O[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10585 InChI InChI=1S/C16H22N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H4-,17,19,20,29,31,32,33,34)/q-1/p-2/t4-,5+,7-,8+,9+,10+,11-,14+/m0/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10585 InChIKey AOUYBFCHNOLUAI-OJHCZBFESA-L Marvin 26.1 7 2026-09-18 -CPD-10586 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-18 -CPD-10586 InChI InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 -CPD-10586 InChIKey OQIJRBFRXGIHMI-WKNWCLFJSA-N Marvin 26.1 7 2026-09-18 -CPD-10587 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10587 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-10587 InChIKey YWGOKHMOJTZGBN-WKNWCLFJSA-N Marvin 26.1 7 2026-09-18 -CPD-10588 SMILE 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InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-10741 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-18 -CPD-10742 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@@H](O[C@H](C=O)N2C=CC([O-])=NC2=O)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10742 InChI InChI=1S/C17H25N3O17P2/c1-8(24)18-13-15(27)14(26)10(5-22)35-16(13)36-39(31,32)37-38(29,30)33-7-9(4-21)34-12(6-23)20-3-2-11(25)19-17(20)28/h2-4,6,9-10,12-16,22,26-27H,5,7H2,1H3,(H,18,24)(H,29,30)(H,31,32)(H,19,25,28)/p-4/t9-,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10742 InChIKey GJEXIZXOLURDMW-MSXXSLDFSA-J Marvin 26.1 7 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OC(CCCCCC([O-])=O)(CC([O-])=O)C([O-])=O C10H13O7 -3 Marvin 26.1 7 2026-09-18 -CPD-10749 InChI InChI=1S/C10H16O7/c11-7(12)4-2-1-3-5-10(17,9(15)16)6-8(13)14/h17H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t10-/m1/s1 C10H13O7 -3 Marvin 26.1 7 2026-09-18 -CPD-10749 InChIKey WYDMQWDFTNHRRF-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 -CPD-1075 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-18 -CPD-1075 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-18 -CPD-1075 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10750 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10750 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10750 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-18 -CPD-10751 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10751 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-10751 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-18 -CPD-10752 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10752 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-10752 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-18 -CPD-10753 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10753 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-10753 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-18 -CPD-10754 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-10754 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-10754 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-18 -CPD-10755 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-10755 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-10755 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-18 -CPD-10756 SMILE C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10756 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10756 InChIKey SVURIXNDRWRAFU-SUWDNJBVSA-N Marvin 26.1 7 2026-09-18 -CPD-10757 SMILE C[C@@H]1CCC2C(C)(C)C3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10757 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10757 InChIKey SVURIXNDRWRAFU-GWFSLKOKSA-N Marvin 26.1 7 2026-09-18 -CPD-10758 SMILE CC(C)=CCC\C(C)=C1\CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-10758 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-10758 InChIKey XBGUIVFBMBVUEG-CCEZHUSRSA-N Marvin 26.1 7 2026-09-18 -CPD-10759 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10759 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-10759 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-18 -CPD-1076 SMILE COc1ccc(cc1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1076 InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1076 InChIKey ZEYHEAKUIGZSGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10760 SMILE [NH3+][C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C9H17NO8 0 Marvin 26.1 7 2026-09-18 -CPD-10760 InChI InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 C9H17NO8 0 Marvin 26.1 7 2026-09-18 -CPD-10760 InChIKey CERZMXAJYMMUDR-YOQZMRDMSA-N Marvin 26.1 7 2026-09-18 -CPD-10762 SMILE CC([O-])=NC1=COC(CO)C(O)C1O C8H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-10762 InChI InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/p-1 C8H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-10762 InChIKey LKFJQOCOGNNTCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10763 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C30H39N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-10763 InChI InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-2/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H39N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-10763 InChIKey ZHAHWVAVMXKKOA-NKRFXTRVSA-L Marvin 26.1 7 2026-09-18 -CPD-10764 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C([O-])=NC(=[NH2+])Nc2nc1C C35H43N7O19P -5 Marvin 26.1 7 2026-09-18 -CPD-10764 InChI InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-5/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1 C35H43N7O19P -5 Marvin 26.1 7 2026-09-18 -CPD-10764 InChIKey ZZZXRXDSTUEPEK-VBKPQRTLSA-I Marvin 26.1 7 2026-09-18 -CPD-10766 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10766 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10766 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-18 -CPD-10767 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H27N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10767 InChI InChI=1S/C20H29N6O8P/c1-9(15-10(2)23-18-16(24-15)19(30)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(27)17(29)14(28)8-34-35(31,32)33/h3-6,9-10,13-14,17,22,27-29H,7-8H2,1-2H3,(H2,31,32,33)(H4,21,23,25,26,30)/p-2/t9-,10+,13+,14-,17+/m1/s1 C20H27N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10767 InChIKey ZFQSHDINJYPMCG-LBCWATLXSA-L Marvin 26.1 7 2026-09-18 -CPD-10768 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H28N6O5 0 Marvin 26.1 7 2026-09-18 -CPD-10768 InChI InChI=1S/C20H28N6O5/c1-9(15-10(2)23-18-16(24-15)19(31)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(28)17(30)14(29)8-27/h3-6,9-10,13-14,17,22,27-30H,7-8H2,1-2H3,(H4,21,23,25,26,31)/t9-,10+,13+,14-,17+/m1/s1 C20H28N6O5 0 Marvin 26.1 7 2026-09-18 -CPD-10768 InChIKey DRRFDRHVSLHJGW-LBCWATLXSA-N Marvin 26.1 7 2026-09-18 -CPD-1077 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-1077 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-1077 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-18 -CPD-10770 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O12P -2 Marvin 26.1 7 2026-09-18 -CPD-10770 InChI InChI=1S/C25H37N6O12P/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-41-24-21(36)20(35)16(43-24)9-42-44(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H2,38,39,40)(H4,26,28,30,31,37)/p-2/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O12P -2 Marvin 26.1 7 2026-09-18 -CPD-10770 InChIKey WKBKOGZMQJTIED-IAYFEUEDSA-L Marvin 26.1 7 2026-09-18 -CPD-10771 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD-10771 InChI InChI=1S/C25H39N6O18P3/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-45-24-21(36)20(35)16(47-24)9-46-51(41,42)49-52(43,44)48-50(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H,41,42)(H,43,44)(H2,38,39,40)(H4,26,28,30,31,37)/p-4/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD-10771 InChIKey VQNWNPAEGLRVCS-IAYFEUEDSA-J Marvin 26.1 7 2026-09-18 -CPD-10772 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCc2cnc3NC(=[NH2+])N=C(O)c3n2)cc1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-10772 InChI InChI=1S/C28H37N6O16P/c29-28-33-24-20(25(42)34-28)32-14(9-31-24)8-30-13-3-1-12(2-4-13)7-15(35)21(39)16(36)10-47-27-23(41)22(40)18(49-27)11-48-51(45,46)50-17(26(43)44)5-6-19(37)38/h1-4,9,15-18,21-23,27,30,35-36,39-41H,5-8,10-11H2,(H,37,38)(H,43,44)(H,45,46)(H3,29,31,33,34,42)/p-2/t15-,16+,17-,18+,21-,22+,23+,27-/m0/s1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-10772 InChIKey HOGXLCQSFFZHQZ-XRWYNGDTSA-L Marvin 26.1 7 2026-09-18 -CPD-10773 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-10773 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-10773 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 -CPD-10774 SMILE C[C@@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-10774 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-10774 InChIKey BVIYGXUQVXBHQS-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 -CPD-10775 SMILE C[C@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-10775 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-10775 InChIKey CCVJVKWZZMMBHB-UCORVYFPSA-N Marvin 26.1 7 2026-09-18 -CPD-10776 SMILE C[C@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-10776 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-10776 InChIKey BVIYGXUQVXBHQS-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -CPD-10777 SMILE C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 C5H10BO7 -1 Marvin 26.1 7 2026-09-18 -CPD-10777 InChI InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 C5H10BO7 -1 Marvin 26.1 7 2026-09-18 -CPD-10777 InChIKey ACKRRKSNOOISSG-VPENINKCSA-N Marvin 26.1 7 2026-09-18 -CPD-10778 SMILE O[B-](O)(O)O BH4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10778 InChI InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1 BH4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10778 InChIKey KCFLOKKYWBPKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10779 SMILE CCCCSC[C@H]1C[NH+](Cc2c[nH]c3c2N=CNC3=[NH2+])C[C@@H]1C C17H29N5S 2 Marvin 26.1 7 2026-09-18 -CPD-10779 InChI InChI=1S/C17H27N5S/c1-3-4-5-23-10-14-9-22(7-12(14)2)8-13-6-19-16-15(13)20-11-21-17(16)18/h6,11-12,14,19H,3-5,7-10H2,1-2H3,(H2,18,20,21)/p+2/t12-,14+/m0/s1 C17H29N5S 2 Marvin 26.1 7 2026-09-18 -CPD-10779 InChIKey JCJLQKRSCGYNPF-GXTWGEPZSA-P Marvin 26.1 7 2026-09-18 -CPD-1078 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-1078 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-1078 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-18 -CPD-10780 SMILE CCCC(=O)CC([O-])=N[C@H]1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10780 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1/t8-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10780 InChIKey YRYOXRMDHALAFL-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-10781 SMILE C[C@@H](O)CC([O-])=N[C@H]1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10781 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6+/m1/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10781 InChIKey FIXDIFPJOFIIEC-RITPCOANSA-M Marvin 26.1 7 2026-09-18 -CPD-10782 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10782 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10782 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-10783 SMILE CCCCCCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10783 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1/t14-/m0/s1 C16H26NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10783 InChIKey PHSRRHGYXQCRPU-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 -CPD-10784 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10784 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10784 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-10785 SMILE CCCCCCCC([O-])=N[C@H]1CCOC1=O C12H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10785 InChI InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C12H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-10785 InChIKey JKEJEOJPJVRHMQ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-10786 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-10786 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-10786 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-10787 SMILE CCCCCCCCCCCC(=O)[C@@H](O)CC C15H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-10787 InChI InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1 C15H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-10787 InChIKey BQRGHMCHOJLOLX-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-10788 SMILE CN1CC(=O)N(C1=N)P([O-])([O-])=O C4H6N3O4P -2 Marvin 26.1 7 2026-09-18 -CPD-10788 InChI InChI=1S/C4H8N3O4P/c1-6-2-3(8)7(4(6)5)12(9,10)11/h5H,2H2,1H3,(H2,9,10,11)/p-2 C4H6N3O4P -2 Marvin 26.1 7 2026-09-18 -CPD-10788 InChIKey WGFPKVYOZXLIPN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-10789 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 -CPD-10789 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-18 -CPD-10789 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-18 -CPD-10790 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -CPD-10790 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-18 -CPD-10790 InChIKey SYTZKXOAVUXHFS-JEXNNBSLSA-O Marvin 26.1 7 2026-09-18 -CPD-10791 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10791 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-10791 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-18 -CPD-10792 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-10792 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-10792 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -CPD-10793 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-18 -CPD-10793 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-18 -CPD-10793 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-10794 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-10794 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 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-CPD-1083 SMILE C\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1083 InChI InChI=1S/C26H42N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h5,12-13,15,18-20,24,35-36H,6-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b14-5+/t15-,18-,19-,20+,24-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1083 InChIKey PMWATMXOQQZNBX-DKBZLLMOSA-I Marvin 26.1 7 2026-09-18 -CPD-10830 SMILE Cc1[nH+]c[nH]c1CC[NH3+] C6H13N3 2 Marvin 26.1 7 2026-09-18 -CPD-10830 InChI InChI=1S/C6H11N3/c1-5-6(2-3-7)9-4-8-5/h4H,2-3,7H2,1H3,(H,8,9)/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -CPD-10830 InChIKey UGYXPZQILZRKJJ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-10831 SMILE Cc1[nH]c(CC[NH3+])c[nH+]1 C6H13N3 2 Marvin 26.1 7 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InChI=1S/C7H6O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H,1H3,(H,8,9)/p-1/b5-3+ C7H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10834 InChIKey BTBYWUKVNBYVCS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -CPD-10835 SMILE Nc1ccc(N)cc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-10835 InChI InChI=1S/C6H8N2/c7-5-1-2-6(8)4-3-5/h1-4H,7-8H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-10835 InChIKey CBCKQZAAMUWICA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10836 SMILE Cc1ccc(Cl)cc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10836 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)4-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10836 InChIKey FUNUTBJJKQIVSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10837 SMILE Cc1cc(Cl)ccc1Cl C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10837 InChI InChI=1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10837 InChIKey KFAKZJUYBOYVKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10838 SMILE Cc1ccc(Cl)c(Cl)c1 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10838 InChI InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-18 -CPD-10838 InChIKey WYUIWKFIFOJVKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10839 SMILE CC1=CC(Cl)=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10839 InChI InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10839 InChIKey HAEZWMIMFXBBFL-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 -CPD-1084 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-1084 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-1084 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10840 SMILE Cc1cc(Cl)c(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10840 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10840 InChIKey VKCSWICBDWFLLJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10841 SMILE C\C(=C\C(\Cl)=C(\Cl)C([O-])=O)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10841 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b3-2-,5-4- C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10841 InChIKey CSFMAYVOTFCDTC-LDIADDGTSA-L Marvin 26.1 7 2026-09-18 -CPD-10842 SMILE CC1=C\C(OC1=O)=C(\Cl)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10842 InChI InChI=1S/C7H5ClO4/c1-3-2-4(12-7(3)11)5(8)6(9)10/h2H,1H3,(H,9,10)/p-1/b5-4- C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10842 InChIKey XYOSONPHVWTSJL-PLNGDYQASA-M Marvin 26.1 7 2026-09-18 -CPD-10843 SMILE C\C(=C\C(=O)C(Cl)C([O-])=O)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10843 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)2-4(9)5(8)7(12)13/h2,5H,1H3,(H,10,11)(H,12,13)/p-2/b3-2- C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10843 InChIKey MSSBQQMQTYJNHE-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -CPD-10844 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10844 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10844 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -CPD-10845 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10845 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10845 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 -CPD-10846 SMILE C\C(=C(/Cl)C([O-])=O)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10846 InChI InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-10846 InChIKey DIVQZDMOIKAXFC-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-18 -CPD-10847 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10847 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10847 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -CPD-10848 SMILE CC1=C(Cl)C(=O)O\C1=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10848 InChI InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10848 InChIKey QSJKYXQBAJXGNN-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -CPD-10849 SMILE CC1=C(Cl)\C(OC1=O)=C/C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10849 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-10849 InChIKey OYEYSZZDZDSDCR-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -CPD-1085 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1085 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1085 InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-M Marvin 26.1 7 2026-09-18 -CPD-10850 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10850 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10850 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10851 SMILE CC1=C(Cl)C(=O)OC1C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10851 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-10851 InChIKey SZWLKMNDJDVAHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-10852 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10852 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10852 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-18 -CPD-10853 SMILE C\C(\C=C(\Cl)C([O-])=O)=C(/Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10853 InChI InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+,5-3+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-10853 InChIKey VZTAXNZJLYAMBI-ZUVMSYQZSA-L Marvin 26.1 7 2026-09-18 -CPD-10854 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10854 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10854 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-10855 SMILE Cc1cc(Cl)c(O)c(O)c1Cl C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10855 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-10855 InChIKey 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Marvin 26.1 7 2026-09-18 -CPD-1106 InChIKey QQVDJLLNRSOCEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1107 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -CPD-1107 InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2+,3-,4-,5+,6+ C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -CPD-1107 InChIKey CTPQAXVNYGZUAJ-KXXVROSKSA-D Marvin 26.1 7 2026-09-18 -CPD-1108 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1OP([O-])([O-])=O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-1109 SMILE OC[C@H]1OC(O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H12NO6 0 Marvin 26.1 7 2026-09-18 -CPD-111 SMILE Cc1cccc(O)c1O C7H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-111 InChI InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 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DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-18 -CPD-1112 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-1112 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-1112 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-1113 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17P 0 Marvin 26.1 7 2026-09-18 -CPD-1114 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-1114 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-1114 InChIKey QXKAIJAYHKCRRA-JJYYJPOSSA-M Marvin 26.1 7 2026-09-18 -CPD-1115 SMILE OC(COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12P -1 Marvin 26.1 7 2026-09-18 -CPD-1116 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1116 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1116 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 -CPD-11169 SMILE [O-]C(=O)C(=O)\C=C/CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11169 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1- C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11169 InChIKey SPEALOOYOUHCOT-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -CPD-1117 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-1117 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-1117 InChIKey QXKAIJAYHKCRRA-YVZJFKFKSA-M Marvin 26.1 7 2026-09-18 -CPD-11172 SMILE [NH3+]\C(=C\C=C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-11172 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h2-3H,1,6H2,(H,7,8)/b4-3+ C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-11172 InChIKey WLGYAHUXLJQXLC-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-1118 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O C14H9O9 -1 Marvin 26.1 7 2026-09-18 -CPD-1118 InChI InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 C14H9O9 -1 Marvin 26.1 7 2026-09-18 -CPD-1118 InChIKey COVFEVWNJUOYRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-1119 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-112 SMILE Cc1cccc(O)c1 C7H8O 0 Marvin 26.1 7 2026-09-18 -CPD-112 InChI InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 C7H8O 0 Marvin 26.1 7 2026-09-18 -CPD-112 InChIKey RLSSMJSEOOYNOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11209 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)N1CCOCC1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C14H19N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-11209 InChI InChI=1S/C14H20N6O8P/c15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h6-7,9-10,13,21-22H,1-5H2,(H3-,15,17,18,23,24,25)/q-1/p-1/t7-,9-,10-,13-/m1/s1 C14H19N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-11209 InChIKey FQMPWBOBYKGCPQ-QYVSTXNMSA-M Marvin 26.1 7 2026-09-18 -CPD-1121 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-18 -CPD-1121 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-18 -CPD-1121 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-18 -CPD-11210 SMILE O\C(=C/C=C/C(Cl)=O)C([O-])=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11210 InChI InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2- C6H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11210 InChIKey CYWRXIILQMXSGY-TZFCGSKZSA-M Marvin 26.1 7 2026-09-18 -CPD-11211 SMILE [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -CPD-11211 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -CPD-11211 InChIKey XUIIKFGFIJCVMT-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -CPD-11213 SMILE [O-]C(=O)c1ccc(Br)cc1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11213 InChI InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11213 InChIKey TUXYZHVUPGXXQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11214 SMILE [O-]C(=O)c1ccc(I)cc1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11214 InChI InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11214 InChIKey GHICCUXQJBDNRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11218 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Br)cc1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11218 InChI InChI=1S/C28H39BrN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11218 InChIKey ZOGDCJZPJVBGQV-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-11219 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(I)cc1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11219 InChI InChI=1S/C28H39IN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11219 InChIKey AVVQLFMXWCHRDZ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-11220 SMILE O[C@H]1C=C(C=C(Cl)[C@H]1O)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11220 InChI InChI=1S/C7H7ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/p-1/t5-,6+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11220 InChIKey GNYUNLRRAAQENB-NTSWFWBYSA-M Marvin 26.1 7 2026-09-18 -CPD-11221 SMILE O[C@H]1C=CC(=C[C@]1(O)Cl)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11221 InChI InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11221 InChIKey XEMKTGYOKZODKM-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 -CPD-11222 SMILE Oc1cc(cc(Cl)c1O)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11222 InChI InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11222 InChIKey GGUNECQLDCNDDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11223 SMILE O\C(=C/C(=C\C(Cl)=O)/C([O-])=O)C([O-])=O C7H3ClO6 -2 Marvin 26.1 7 2026-09-18 -CPD-11223 InChI InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/p-2/b3-2+,4-1- C7H3ClO6 -2 Marvin 26.1 7 2026-09-18 -CPD-11223 InChIKey RCOPGPSOOZZYBB-NAOWAUKJSA-L Marvin 26.1 7 2026-09-18 -CPD-11224 SMILE [O-]C(=O)c1ccc(Cl)c(Cl)c1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11224 InChI InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11224 InChIKey VPHHJAOJUJHJKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11225 SMILE O[C@H]1C=C(C=C(Cl)[C@]1(O)Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11225 InChI InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/p-1/t5-,7+/m0/s1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11225 InChIKey PJTLPFXCDNXXNB-CAHLUQPWSA-M Marvin 26.1 7 2026-09-18 -CPD-11226 SMILE [O-]C(=O)CN=C([O-])Cc1c[nH]c2ccccc12 C12H10N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11226 InChI InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-2 C12H10N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11226 InChIKey YDXXLJMIHMIOIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11227 SMILE CC[C@H](C)[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H18N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11227 InChI InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-2/t10-,15-/m0/s1 C16H18N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11227 InChIKey WPTUQMUCTTVOFW-BONVTDFDSA-L Marvin 26.1 7 2026-09-18 -CPD-11228 SMILE CSCC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 -CPD-11228 InChI InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-18 -CPD-11228 InChIKey YPMYDSHISNOZST-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -CPD-11229 SMILE Oc1ccc(C[C@H](N=C([O-])Cc2c[nH]c3ccccc23)C([O-])=O)cc1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11229 InChI InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-2/t17-/m0/s1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11229 InChIKey HLBLLQMXYYYBLN-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 -CPD-11230 SMILE [O-]C(Cc1c[nH]c2ccccc12)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C21H17N3O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11230 InChI InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-2/t19-/m0/s1 C21H17N3O3 -2 Marvin 26.1 7 2026-09-18 -CPD-11230 InChIKey FOSPCYZZRVNHJS-IBGZPJMESA-L Marvin 26.1 7 2026-09-18 -CPD-11231 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12 C15H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11231 InChI InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1/t13-/m0/s1 C15H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11231 InChIKey STGVBTJKCSSKNP-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -CPD-11232 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11232 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14+,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11232 InChIKey IBZYPBGPOGJMBF-QRHMYKSGSA-L Marvin 26.1 7 2026-09-18 -CPD-11233 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11233 InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12-,13-,16+/m1/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11233 InChIKey LZPFFKBGBPBJAW-JSIGFUFCSA-L Marvin 26.1 7 2026-09-18 -CPD-11234 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC(CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11234 InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13-,14-,15?/m1/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11234 InChIKey BDUIIOHQSYPXRT-PILYFBEJSA-L Marvin 26.1 7 2026-09-18 -CPD-11235 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11235 InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17-,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11235 InChIKey BYYWRCJZFSTRMQ-WSKZCNLGSA-L Marvin 26.1 7 2026-09-18 -CPD-11237 SMILE Cc1cc(N)c(N)cc1C C8H12N2 0 Marvin 26.1 7 2026-09-18 -CPD-11237 InChI InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 -CPD-11237 InChIKey XSZYBMMYQCYIPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11238 SMILE [O-]C(=O)c1ccccc1Br C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11238 InChI InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11238 InChIKey XRXMNWGCKISMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11239 SMILE [O-]C(=O)c1ccccc1I C7H4IO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11239 InChI InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-18 -CPD-11239 InChIKey CJNZAXGUTKBIHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-1124 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-1124 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-1124 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11241 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11241 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11241 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-18 -CPD-11242 SMILE OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11242 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11242 InChIKey LLVVMXFNKAHVEZ-HFKJOTJWSA-L Marvin 26.1 7 2026-09-18 -CPD-11244 SMILE O[C@H]1C=C(O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)[C@@H]1O)C([O-])=O C18H20O18 -3 Marvin 26.1 7 2026-09-18 -CPD-11245 SMILE Cc1cc(O)cc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11245 InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11245 InChIKey ZBVPYEQOYJWSJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11246 SMILE Oc1cc(Br)c(O)c(c1)C([O-])=O C7H4BrO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11246 InChI InChI=1S/C7H5BrO4/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,9-10H,(H,11,12)/p-1 C7H4BrO4 -1 Marvin 26.1 7 2026-09-18 -CPD-11246 InChIKey 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OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 Marvin 26.1 7 2026-09-18 -CPD-1125 InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C20H27NO11 0 Marvin 26.1 7 2026-09-18 -CPD-1125 InChIKey XUCIJNAGGSZNQT-JHSLDZJXSA-N Marvin 26.1 7 2026-09-18 -CPD-11250 SMILE CC\C(=C\C(=O)CC(=O)C([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-11250 InChI InChI=1S/C9H10O6/c1-2-5(8(12)13)3-6(10)4-7(11)9(14)15/h3H,2,4H2,1H3,(H,12,13)(H,14,15)/p-2/b5-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-11250 InChIKey VRLHGZHTLMTMPK-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 -CPD-11251 SMILE [O-]C(=O)C(=O)CC(=O)\C=C(\Br)C([O-])=O C7H3BrO6 -2 Marvin 26.1 7 2026-09-18 -CPD-11251 InChI InChI=1S/C7H5BrO6/c8-4(6(11)12)1-3(9)2-5(10)7(13)14/h1H,2H2,(H,11,12)(H,13,14)/p-2/b4-1+ C7H3BrO6 -2 Marvin 26.1 7 2026-09-18 -CPD-11251 InChIKey GOKHGEBINCHEQO-DAFODLJHSA-L Marvin 26.1 7 2026-09-18 -CPD-11253 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11253 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11253 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-18 -CPD-11256 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 -CPD-11256 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-18 -CPD-11256 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-18 -CPD-11259 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11259 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14-,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-11259 InChIKey IBZYPBGPOGJMBF-QPERPISQSA-L Marvin 26.1 7 2026-09-18 -CPD-1126 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1126 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1126 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-11260 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11260 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11260 InChIKey RZGFUGXQKMEMOO-SZXTZRQCSA-M Marvin 26.1 7 2026-09-18 -CPD-11268 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-11268 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-11268 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-1127 SMILE CC(O)C(=O)C1=N[C-]2C([O-])=[NH+]C([O-])=NC2=[NH+]C1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1127 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H2,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1127 InChIKey MTWGPTHRXDZISB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11271 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11271 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11271 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-1128 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-1128 InChI 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InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/p-6/t22-,23-,24-,25-,26-,30-,31-/m0/s1 C34H57N5O9 -6 Marvin 26.1 7 2026-09-18 -CPD-11291 InChIKey FAXGPCHRFPCXOO-LXTPJMTPSA-H Marvin 26.1 7 2026-09-18 -CPD-11292 SMILE Oc1cc(C([O-])=O)c2ccccc2n1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11292 InChI InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11292 InChIKey MFSHNFBQNVGXJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11293 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11293 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11293 InChIKey VWFJDQUYCIWHTN-FBXUGWQNSA-K Marvin 26.1 7 2026-09-18 -CPD-113 SMILE C[NH2+]CCCC(=O)c1ccc(O)nc1O C10H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-113 InChI InChI=1S/C10H14N2O3/c1-11-6-2-3-8(13)7-4-5-9(14)12-10(7)15/h4-5,11H,2-3,6H2,1H3,(H2,12,14,15)/p+1 C10H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-113 InChIKey JJJLAXLRPLCXNT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-1130 SMILE CCC(C(O)C([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-1130 InChI InChI=1S/C6H10O5/c1-2-3(5(8)9)4(7)6(10)11/h3-4,7H,2H2,1H3,(H,8,9)(H,10,11)/p-2 C6H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-1130 InChIKey JUCRENBZZQKFGK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-1131 SMILE [O-]C(=O)c1ccccc1C=O C8H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1131 InChI InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1131 InChIKey DYNFCHNNOHNJFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-1132 SMILE CCC(O)C(=O)CC C6H12O2 0 Marvin 26.1 7 2026-09-18 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C\C(C([O-])=O)=C(/CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-1136 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-1136 InChIKey NUZLRKBHOBPTQV-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 -CPD-1137 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=C)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-1137 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,36-37H,1,4-10H2,2-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-1137 InChIKey NFVGYLGSSJPRKW-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 -CPD-11377 SMILE CC(C)=CCCC1(C)C2CC3C(C2)C13C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11377 InChI InChI=1S/C15H24/c1-10(2)6-5-7-14(3)11-8-12-13(9-11)15(12,14)4/h6,11-13H,5,7-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11377 InChIKey KWFJIXPIFLVMPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11378 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11378 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11378 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11391 SMILE CC(CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-11391 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-11391 InChIKey VMYXUZSZMNBRCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11392 SMILE C[C@H](CCC=C(C)C)C1=CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11392 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,11,14H,5,7,9-10H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11392 InChIKey JXZQZARENYGJMK-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -CPD-11393 SMILE C[C@H](CCC=C(C)C)C1=CC=C(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11393 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,10,14H,5,7,9,11H2,1-4H3/t14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11393 InChIKey NGIVKZGKEPRIGG-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -CPD-11394 SMILE OP([O-])(=O)OP([O-])(=O)OCC(=O)N1CCCC1C([O-])=O C7H10NO10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11394 InChI InChI=1S/C7H13NO10P2/c9-6(8-3-1-2-5(8)7(10)11)4-17-20(15,16)18-19(12,13)14/h5H,1-4H2,(H,10,11)(H,15,16)(H2,12,13,14)/p-3 C7H10NO10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11394 InChIKey JFTJDUMMWOSHFL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11395 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 -CPD-11395 InChI 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InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11415 InChIKey SLTLKLCDQWGISZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11419 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11419 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11419 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-18 -CPD-1142 SMILE OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-1142 InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-1142 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N Marvin 26.1 7 2026-09-18 -CPD-11420 SMILE Oc1ccc(O)c2cc(ccc12)C([O-])=O C11H7O4 -1 Marvin 26.1 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C\C(\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11460 InChI InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/p-1/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+ C40H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11460 InChIKey YIQWJSYFQYIIKG-OOJPSBAISA-M Marvin 26.1 7 2026-09-18 -CPD-11461 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(CO)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11461 InChI InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/p-1/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+ C40H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11461 InChIKey QELCRTHCYSTRJW-GQHZKSQNSA-M Marvin 26.1 7 2026-09-18 -CPD-11462 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(C([O-])=O)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H42O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11462 InChI InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/p-2/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+ C40H42O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11462 InChIKey BFYXFUUHZKWAJW-TUOVYMBRSA-L Marvin 26.1 7 2026-09-18 -CPD-11463 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-18 -CPD-11463 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-18 -CPD-11463 InChIKey RFXBQLOSFSXIMN-URMRDFKVSA-N Marvin 26.1 7 2026-09-18 -CPD-11464 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-18 -CPD-11464 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,18-21,23-28,30-31,41H,13,17,22,29,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-18 -CPD-11464 InChIKey BOBVKJDRXNXDQH-XMHGMLAKSA-N Marvin 26.1 7 2026-09-18 -CPD-11465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-11465 InChI InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-11465 InChIKey YXTRGWPAUSOLAD-HMSUWCNJSA-N Marvin 26.1 7 2026-09-18 -CPD-11466 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-11466 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-11466 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-18 -CPD-11467 SMILE 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InChIKey FJOCMTHZSURUFA-AXYGSFPTSA-N Marvin 26.1 7 2026-09-18 -CPD-11469 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-18 -CPD-11469 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-17,20-22,24-29,31H,14,18-19,23,30,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-18 -CPD-11469 InChIKey MIGOOPOGJJIWQY-HVJWYBOCSA-N Marvin 26.1 7 2026-09-18 -CPD-11470 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-18 -CPD-11470 InChI InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44-/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-18 -CPD-11470 InChIKey BSWLTLQDCPLUPH-WSSMBQJOSA-N Marvin 26.1 7 2026-09-18 -CPD-11471 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-18 -CPD-11471 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42+,43-,44+,45+,46-,47-,48+,49-,50+/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-18 -CPD-11471 InChIKey DHNSFMNURMJEQV-FSGHLHLOSA-N Marvin 26.1 7 2026-09-18 -CPD-11472 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O6 0 Marvin 26.1 7 2026-09-18 -CPD-11472 InChI InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44?/m1/s1 C46H66O6 0 Marvin 26.1 7 2026-09-18 -CPD-11472 InChIKey ZHJIWERYMKQKHH-PQJRUUJVSA-N Marvin 26.1 7 2026-09-18 -CPD-11473 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-11473 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ C40H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-11473 InChIKey MQZIGYBFDRPAKN-QISQUURKSA-N Marvin 26.1 7 2026-09-18 -CPD-11474 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -CPD-11474 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -CPD-11474 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -CPD-11476 SMILE [NH3+]CCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1 C14H25N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-11476 InChI InChI=1S/C14H23N3O3/c15-6-1-2-7-16-8-3-9-17-14(20)11-4-5-12(18)13(19)10-11/h4-5,10,16,18-19H,1-3,6-9,15H2,(H,17,20)/p+2 C14H25N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-11476 InChIKey IMDGSDQDBBVVDA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-11477 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 -CPD-11477 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-18 -CPD-11477 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11479 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11479 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11479 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11480 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-11480 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-11480 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-11481 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-18 -CPD-11481 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-18 -CPD-11481 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11495 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11495 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11495 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11496 SMILE COc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O C10H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-11496 InChI InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-11496 InChIKey PFDUUKDQEHURQC-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-11497 SMILE COc1cc(ccc1O)[C@@H](O)CO C9H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11497 InChI InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1 C9H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11497 InChIKey FBWPWWWZWKPJFL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-11498 SMILE Oc1ccc(cc1Cl)C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11498 InChI InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11498 InChIKey QGNLHMKIGMZKJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11499 SMILE Oc1cc(ccc1F)C([O-])=O C7H4FO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11499 InChI InChI=1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4FO3 -1 Marvin 26.1 7 2026-09-18 -CPD-11499 InChIKey QATKOZUHTGAWMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11500 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-11501 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2 0 Marvin 26.1 7 2026-09-18 -CPD-11504 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11504 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-11504 InChIKey YOVSPTNQHMDJAG-QLFBSQMISA-N Marvin 26.1 7 2026-09-18 -CPD-11505 SMILE CCCCCc1cc(O)cc(O)c1 C11H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-11505 InChI InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 C11H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-11505 InChIKey IRMPFYJSHJGOPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11506 SMILE CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C12H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-11506 InChI InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3 C12H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-11506 InChIKey GHURLXDGHMZIGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11507 SMILE CCCCCC1=CC(O)=CC(=O)O1 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-11507 InChI InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-11507 InChIKey YIXLDRQOKWESBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11510 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11510 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11510 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-18 -CPD-11512 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3 0 Marvin 26.1 7 2026-09-18 -CPD-11517 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11517 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11517 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-18 -CPD-11518 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11518 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11518 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-18 -CPD-11519 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11519 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11519 InChIKey PDDHCVXPABQISO-XJJFHSEKSA-I Marvin 26.1 7 2026-09-18 -CPD-11520 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11520 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11520 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-18 -CPD-11521 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11521 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11521 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-18 -CPD-11522 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11522 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11522 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-18 -CPD-11523 SMILE CC\C=C/C[C@H]1[C@@H](CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11523 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11523 InChIKey OMDQVIUYDJAWHX-QHZCMHFTSA-I Marvin 26.1 7 2026-09-18 -CPD-11524 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11524 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11524 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-18 -CPD-11525 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11525 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11525 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-18 -CPD-11526 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11526 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11526 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-18 -CPD-11527 SMILE CC\C=C/C[C@H]1[C@@H](C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11527 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11527 InChIKey YUFHOTSRMDFGNS-GBYPGRTBSA-I Marvin 26.1 7 2026-09-18 -CPD-11528 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11528 InChI InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1 C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11528 InChIKey QGJLCXXJEFRWHP-JQUKJZMASA-I Marvin 26.1 7 2026-09-18 -CPD-11529 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11529 InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11529 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-18 -CPD-11530 SMILE COc1cc(CCC=O)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-11530 InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-11530 InChIKey KIEATOGEYUWTSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11533 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C C30H52O 0 Marvin 26.1 7 2026-09-18 -CPD-11533 InChI InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 -CPD-11533 InChIKey BFNSRKHIVITRJP-VJBYBJRLSA-N Marvin 26.1 7 2026-09-18 -CPD-11534 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-11534 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-11534 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 -CPD-11536 SMILE C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C C20H28 0 Marvin 26.1 7 2026-09-18 -CPD-11536 InChI InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14- C20H28 0 Marvin 26.1 7 2026-09-18 -CPD-11536 InChIKey FWNRILWHNGFAIN-OYUWDNMLSA-N Marvin 26.1 7 2026-09-18 -CPD-11540 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11540 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13+,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11540 InChIKey DDWGQQADOIMFOI-TYENRRDNSA-K Marvin 26.1 7 2026-09-18 -CPD-11541 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-11541 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-11541 InChIKey WSPRAEIJBDUDRX-FBJXRMALSA-N Marvin 26.1 7 2026-09-18 -CPD-11549 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11549 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8-/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11549 InChIKey JVNVHNHITFVWIX-UZYBRBRXSA-I Marvin 26.1 7 2026-09-18 -CPD-11550 SMILE CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11550 InChI InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/p-1/t10-/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11550 InChIKey TZFNLOMSOLWIDK-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-11551 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11551 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11551 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-11552 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-11552 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-11552 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11553 SMILE Cc1cc(O)cc(O)c1C1=CC([O-])=CC(=O)O1 C12H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11553 InChI InChI=1S/C12H10O5/c1-6-2-7(13)3-9(15)12(6)10-4-8(14)5-11(16)17-10/h2-5,13-15H,1H3/p-1 C12H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11553 InChIKey PNZHRLSVSIGZON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11554 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=CC([O-])=CC(=O)O1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11554 InChI InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11554 InChIKey JIBVOQAUTOPGPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11555 SMILE CC1(O)CC(=O)c2c(CC3=CC([O-])=CC(=O)O3)cc(O)cc2O1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11555 InChI InChI=1S/C16H14O7/c1-16(21)7-12(19)15-8(2-9(17)5-13(15)23-16)3-11-4-10(18)6-14(20)22-11/h2,4-6,17-18,21H,3,7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11555 InChIKey WFNZGUNBSCUXFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11556 SMILE Cc1cc(O)cc2OC(O)(CC3=CC([O-])=CC(=O)O3)CC(=O)c12 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11556 InChI InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17-18,21H,6-7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11556 InChIKey PCNFFWATXFRKOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11557 SMILE COC1=CC(=O)OC(=C1)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-11557 InChI InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 C19H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-11557 InChIKey KFJNVVJUICKJEQ-LQDZTQBFSA-N Marvin 26.1 7 2026-09-18 -CPD-11558 SMILE CC(=O)CC1=CC(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1 C19H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11558 InChI InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/p-1/t12-,15-,16+,17-,19+/m1/s1 C19H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11558 InChIKey HKIKAXXIWJHWLY-ZIIYPAMZSA-M Marvin 26.1 7 2026-09-18 -CPD-11559 SMILE [O-]C(=O)C(Cc1ccccc1)Nc1c[nH]c2ccccc12 C17H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11559 InChI InChI=1S/C17H16N2O2/c20-17(21)15(10-12-6-2-1-3-7-12)19-16-11-18-14-9-5-4-8-13(14)16/h1-9,11,15,18-19H,10H2,(H,20,21)/p-1 C17H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11559 InChIKey SOJLVIBHLQRFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11560 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -CPD-11560 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -CPD-11560 InChIKey PZCFFCOJNXGTIM-KEQCZIJCSA-I Marvin 26.1 7 2026-09-18 -CPD-11561 SMILE 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InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-11641 InChIKey YUDPTGPSBJVHCN-YMILTQATSA-N Marvin 26.1 7 2026-09-18 -CPD-11642 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC2=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-11643 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-11647 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-18 -CPD-11647 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-18 -CPD-11647 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD-11648 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 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InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11652 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-18 -CPD-11653 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 -CPD-11653 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111+,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-18 -CPD-11653 InChIKey GSHAAWZSAOJXLM-LKRCKAADSA-F Marvin 26.1 7 2026-09-18 -CPD-11654 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)O3)C(=O)NC2=O C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-11655 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-11655 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-11655 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-18 -CPD-11656 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-11656 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-11656 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 -CPD-11657 SMILE O[C@]1([*])[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C([*])C2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C18H18N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-11659 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C57H86O3 0 Marvin 26.1 7 2026-09-18 -CPD-11659 InChI InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H86O3 0 Marvin 26.1 7 2026-09-18 -CPD-11659 InChIKey POYJNCVGTDCCPK-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 -CPD-11660 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C58H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-11660 InChI InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-11660 InChIKey DLBRMPAESNEOJM-RGIWONJESA-N Marvin 26.1 7 2026-09-18 -CPD-11661 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C52H78O3 0 Marvin 26.1 7 2026-09-18 -CPD-11661 InChI InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H78O3 0 Marvin 26.1 7 2026-09-18 -CPD-11661 InChIKey DSQJYJRTAYOLRM-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -CPD-11662 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H80O3 0 Marvin 26.1 7 2026-09-18 -CPD-11662 InChI InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O3 0 Marvin 26.1 7 2026-09-18 -CPD-11662 InChIKey XLPIHYMHOSPCOZ-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -CPD-11665 SMILE [NH3+]CCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H12N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-11665 InChI InChI=1S/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15) C10H12N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-11665 InChIKey JFWYSGGSCOOBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11666 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11666 InChI InChI=1S/C16H24N5O16P2/c17-16-19-13-4(14(29)20-16)18-2-21(13)15-11(28)5(22)3(35-15)1-34-38(30,31)37-39(32,33)36-12-9(26)7(24)6(23)8(25)10(12)27/h2-3,5-12,15,22-28H,1H2,(H4-,17,19,20,29,30,31,32,33)/q-1/p-2/t3-,5-,6?,7?,8?,9?,10?,11-,12?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11666 InChIKey MWMIHGNOYDWDAQ-ROCLPJJNSA-L Marvin 26.1 7 2026-09-18 -CPD-11667 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11667 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11667 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-18 -CPD-11668 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCN(CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11668 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-18 -CPD-11668 InChIKey FDECXSCMWXHRNU-FOXWYSRTSA-L Marvin 26.1 7 2026-09-18 -CPD-11669 SMILE C[C@@]1(O)C[C@]23C[C@H]1CCC2[C@@]1(C)CCCC(C)(C)C1CC3 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-11669 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15?,16?,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-11669 InChIKey FZSRMADKTOBCNT-WLAIHKBOSA-N Marvin 26.1 7 2026-09-18 -CPD-11670 SMILE Oc1ccc2[nH]cc(CC3[NH2+]C(CS3)C([O-])=O)c2c1 C13H14N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-11670 InChI InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18) C13H14N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-11670 InChIKey DFSPELNJAJEWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11671 SMILE OCCc1c[nH]c2ccc(O)cc12 C10H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-11671 InChI InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 C10H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-11671 InChIKey KQROHCSYOGBQGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11673 SMILE OCCc1c[nH]c2ccc(O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C16H18NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-11673 InChI InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/p-1/t11-,12-,13+,14-,16-/m0/s1 C16H18NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-11673 InChIKey NFLHLWRXDOXSCF-HAFSJTIUSA-M Marvin 26.1 7 2026-09-18 -CPD-11674 SMILE OCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H10NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-11674 InChI InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/p-1 C10H10NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-11674 InChIKey FOCUAJYUOXSNDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11675 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11675 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11675 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -CPD-11676 SMILE COc1cc(cc(C)c1C(C)=O)C([O-])=O C11H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11676 InChI InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11676 InChIKey GWSISRLRTQOQNE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11677 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](O)n34)c(C)c5C=C C34H33FeN4O5 1 Marvin 26.1 7 2026-09-18 -CPD-11678 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](Cl)n34)c(C)c5C=C C34H32ClFeN4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11679 SMILE CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C C272H244Fe8N32O32 16 Marvin 26.1 7 2026-09-18 -CPD-11680 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 -CPD-11680 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-18 -CPD-11680 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-18 -CPD-11682 SMILE OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-11682 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-11682 InChIKey XHCADAYNFIFUHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11684 SMILE OC[C@@H](O)[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11684 InChI InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11684 InChIKey OPJZLUXFQFQYAI-GNPVFZCLSA-M Marvin 26.1 7 2026-09-18 -CPD-11685 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2O)C2=C(O)C(=O)c3c(O)cc([O-])cc3O2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11685 InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-11685 InChIKey OIUBYZLTFSLSBY-HMGRVEAOSA-M Marvin 26.1 7 2026-09-18 -CPD-11688 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-11688 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-11688 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11689 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-11689 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+ C39H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-11689 InChIKey AFSHUZFNMVJNKX-YAFCTCPESA-N Marvin 26.1 7 2026-09-18 -CPD-11690 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 -CPD-11690 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1 C21H40O4 0 Marvin 26.1 7 2026-09-18 -CPD-11690 InChIKey RZRNAYUHWVFMIP-QJRAZLAKSA-N Marvin 26.1 7 2026-09-18 -CPD-11691 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H104O6 0 Marvin 26.1 7 2026-09-18 -CPD-11691 InChI InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- C57H104O6 0 Marvin 26.1 7 2026-09-18 -CPD-11691 InChIKey PHYFQTYBJUILEZ-IUPFWZBJSA-N Marvin 26.1 7 2026-09-18 -CPD-11693 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=NC(CCC[NH3+])C([O-])=O C23H45N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11693 InChI InChI=1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/p-1 C23H45N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11693 InChIKey IBTDVGGSPBGMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11694 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC([O-])=NC(CCC[NH3+])C([O-])=O C41H79N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11694 InChI InChI=1S/C41H80N2O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-40(45)48-37(36-39(44)43-38(41(46)47)33-31-35-42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,43,44)(H,46,47)/p-1 C41H79N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11694 InChIKey WPAJRUJTAKLMRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11696 SMILE [O-]P([O-])(=O)O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O[P](=O)(=O)OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11696 InChI InChI=1S/C6H19O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11696 InChIKey AYXRNEDQTOTESA-UZAAGFTCSA-A Marvin 26.1 7 2026-09-18 -CPD-11700 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11700 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11700 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-18 -CPD-11701 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11701 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11701 InChIKey UPHPWXPNZIOZJL-CNWJWELYSA-A Marvin 26.1 7 2026-09-18 -CPD-11702 SMILE [O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11702 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11702 InChIKey UPHPWXPNZIOZJL-XCMZKKERSA-A Marvin 26.1 7 2026-09-18 -CPD-11706 SMILE O=C1OC=CC=C1 C5H4O2 0 Marvin 26.1 7 2026-09-18 -CPD-11706 InChI InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-18 -CPD-11706 InChIKey ZPSJGADGUYYRKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11708 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[*])O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 -CPD-11712 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-11712 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-11712 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-18 -CPD-11713 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-11713 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-11713 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -CPD-11714 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-11714 InChI InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-11714 InChIKey CMIAQOJJEOLRAQ-VZRGJMDUSA-N Marvin 26.1 7 2026-09-18 -CPD-11715 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-11715 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-11715 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11724 SMILE Oc1ccc(\C=C\C(=O)OC(CC([O-])=O)C([O-])=O)cc1O C13H10O8 -2 Marvin 26.1 7 2026-09-18 -CPD-11724 InChI InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/p-2/b4-2+ C13H10O8 -2 Marvin 26.1 7 2026-09-18 -CPD-11724 InChIKey PMKQSEYPLQIEAY-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -CPD-11725 SMILE [NH3+]CCCS([O-])(=O)=O C3H9NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-11725 InChI InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) C3H9NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-11725 InChIKey SNKZJIOFVMKAOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11726 SMILE [O-]S(=O)(=O)CCC=O C3H5O4S -1 Marvin 26.1 7 2026-09-18 -CPD-11726 InChI InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)/p-1 C3H5O4S -1 Marvin 26.1 7 2026-09-18 -CPD-11726 InChIKey CZJYONJVHLMKCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11727 SMILE [O-]C(=O)CCS([O-])(=O)=O C3H4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-11727 InChI InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2 C3H4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-11727 InChIKey OURSFPZPOXNNKX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11729 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-18 -CPD-11729 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-18 -CPD-11729 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11733 SMILE OC1C=C(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-11733 InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+ C16H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-11733 InChIKey QMPHZIPNNJOWQI-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -CPD-11735 SMILE [O-]C(=O)P([O-])([O-])=O CO5P -3 Marvin 26.1 7 2026-09-18 -CPD-11735 InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO5P -3 Marvin 26.1 7 2026-09-18 -CPD-11735 InChIKey ZJAOAACCNHFJAH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11736 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-18 -CPD-11736 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-18 -CPD-11736 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11737 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11737 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11737 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -CPD-11738 SMILE OCC(OP([O-])(=O)C([O-])=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-18 -CPD-11738 InChI InChI=1S/C4H7O8P/c5-1-2(3(6)7)12-13(10,11)4(8)9/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H4O8P -3 Marvin 26.1 7 2026-09-18 -CPD-11738 InChIKey PZKDRLLCIDQYJT-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11740 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11740 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11740 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11742 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11742 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11742 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11743 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-18 -CPD-11743 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-18 -CPD-11743 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11744 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11744 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-18 -CPD-11744 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11746 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-18 -CPD-11746 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-18 -CPD-11746 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -CPD-11747 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 -CPD-11747 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-18 -CPD-11747 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-18 -CPD-11748 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 -CPD-11748 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-18 -CPD-11748 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-18 -CPD-11749 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C14H25N3O6P -3 Marvin 26.1 7 2026-09-18 -CPD-11749 InChI InChI=1S/C14H28N3O6P/c1-8(2)7-11(14(20)21)17-12(18)9(3)16-13(19)10(15)5-6-24(4,22)23/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/p-3/t9-,10-,11-/m0/s1 C14H25N3O6P -3 Marvin 26.1 7 2026-09-18 -CPD-11749 InChIKey GRIZBDACBCXJCF-DCAQKATOSA-K Marvin 26.1 7 2026-09-18 -CPD-11750 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=N C6H11N2O4P -2 Marvin 26.1 7 2026-09-18 -CPD-11750 InChI InChI=1S/C6H13N2O4P/c1-4(9)8-5(6(7)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-2/t5-/m0/s1 C6H11N2O4P -2 Marvin 26.1 7 2026-09-18 -CPD-11750 InChIKey LCUXJCWDRPBSJS-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -CPD-11751 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11751 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11751 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-11752 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11752 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11752 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-18 -CPD-11753 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11753 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11753 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11754 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11754 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-11754 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11755 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11755 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-11755 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11756 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11756 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11756 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-18 -CPD-11757 SMILE [NH3+]C(Cc1ccccc1O)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-11757 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-11757 InChIKey WRFPVMFCRNYQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11758 SMILE [NH3+]CCc1ccccc1O C8H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-11758 InChI InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-11758 InChIKey FMEVAQARAVDUNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-11760 SMILE COc1cc(O)ccc1\C=C\C(=O)c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-11760 InChI InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ C16H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-11760 InChIKey QJKMIJNRNRLQSS-WEVVVXLNSA-N Marvin 26.1 7 2026-09-18 -CPD-11763 SMILE [NH3+]C(CCC([O-])=NC(CSSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C(O)[NH2+]CC([O-])=O)C([O-])=O C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-18 -CPD-11763 InChI InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-4 C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-18 -CPD-11763 InChIKey IMZRQZICOZIGNP-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-11764 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-18 -CPD-11764 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-18 -CPD-11764 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-11770 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-11770 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-11770 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -CPD-11771 SMILE [NH3+]C(CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11771 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11771 InChIKey ASNFTDCKZKHJSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11775 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-11775 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-11775 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-18 -CPD-11776 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-11776 InChI 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Oc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C([O-])=NC(=O)c3c21 C20H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11793 InChI InChI=1S/C20H11N3O3/c24-8-5-6-10-12(7-8)22-18-14(10)16-15(19(25)23-20(16)26)13-9-3-1-2-4-11(9)21-17(13)18/h1-7,21-22,24H,(H,23,25,26)/p-1 C20H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11793 InChIKey GNCMMKJNEMBGHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11794 SMILE CN1C(=O)c2c(C1=O)c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21 C21H13N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-11794 InChI InChI=1S/C21H13N3O3/c1-24-20(26)16-14-10-4-2-3-5-12(10)22-18(14)19-15(17(16)21(24)27)11-7-6-9(25)8-13(11)23-19/h2-8,22-23,25H,1H3 C21H13N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-11794 InChIKey WFTOTSXOKZMMDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11797 SMILE CC(OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -CPD-11797 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -CPD-11797 InChIKey CSRZVBCXQYEYKY-UHFFFAOYSA-L Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -CPD-11803 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4 C3H3O9PS -4 Marvin 26.1 7 2026-09-18 -CPD-11803 InChIKey CABHHUMGNFUZCZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-1181 SMILE OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C13H17O10P -2 Marvin 26.1 7 2026-09-18 -CPD-1181 InChI InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 C13H17O10P -2 Marvin 26.1 7 2026-09-18 -CPD-1181 InChIKey FSJKOMDYZYBBLV-UJPOAAIJSA-L Marvin 26.1 7 2026-09-18 -CPD-11826 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O9S -1 Marvin 26.1 7 2026-09-18 -CPD-11826 InChI InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 C29H49O9S -1 Marvin 26.1 7 2026-09-18 -CPD-11826 InChIKey CIZSJGKCVNJXTC-NNPZUXBVSA-M Marvin 26.1 7 2026-09-18 -CPD-11827 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H50O5 0 Marvin 26.1 7 2026-09-18 -CPD-11827 InChI InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H50O5 0 Marvin 26.1 7 2026-09-18 -CPD-11827 InChIKey WADMTJKRYLAHQV-NKOPCKDMSA-N Marvin 26.1 7 2026-09-18 -CPD-11828 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O8S -1 Marvin 26.1 7 2026-09-18 -CPD-11828 InChI InChI=1S/C29H50O8S/c1-7-17(15(2)3)26(33)27(37-38(34,35)36)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-33H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H49O8S -1 Marvin 26.1 7 2026-09-18 -CPD-11828 InChIKey MXFYIPZNENWPSK-NKOPCKDMSA-M Marvin 26.1 7 2026-09-18 -CPD-11830 SMILE COc1cc(CC(=O)C([O-])=O)ccc1O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11830 InChI InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11830 InChIKey YGQHQTMRZPHIBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11831 SMILE COc1cc(CC(O)C([O-])=O)ccc1O C10H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11831 InChI InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11831 InChIKey SVYIZYRTOYHQRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11835 SMILE CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-18 -CPD-11835 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O6 0 Marvin 26.1 7 2026-09-18 -CPD-11835 InChIKey IXVMHGVQKLDRKH-QHBHMFGVSA-N Marvin 26.1 7 2026-09-18 -CPD-11837 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-18 -CPD-11837 InChI 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2026-09-18 -CPD-11876 SMILE COc1cc(ccc1O)[C@@H](O)C=O C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-11876 InChI InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3/t8-/m0/s1 C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-11876 InChIKey VISAJVAPYPFKCL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-11877 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-11877 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-11877 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -CPD-11878 SMILE OC[C@H](O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-11878 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2/t8-/m0/s1 C8H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-11878 InChIKey MTVWFVDWRVYDOR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-11879 SMILE O[C@@H](C([O-])=O)c1ccc(O)c(O)c1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11879 InChI 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InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-11881 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-18 -CPD-11882 SMILE C[C@@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11882 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11882 InChIKey PCEJMSIIDXUDSN-QWWZWVQMSA-O Marvin 26.1 7 2026-09-18 -CPD-11884 SMILE COc1ccc(\C=C\C([O-])=O)cc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11884 InChI InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-4+ C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-11884 InChIKey AFDXODALSZRGIH-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 -CPD-11887 SMILE COC(=O)[C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C27H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11887 InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/p-1/t18?,26-,27+/m0/s1 C27H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11887 InChIKey KOZFSFOOLUUIGY-TZFXDJNOSA-M Marvin 26.1 7 2026-09-18 -CPD-11888 SMILE C[C@@H]1OC([C@H](O)[C@H](O)[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H23N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-11888 InChI InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26?/m0/s1 C26H23N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-11888 InChIKey FYQXRIMLEOPQQP-KBUURLSPSA-N Marvin 26.1 7 2026-09-18 -CPD-11889 SMILE C[C@]12OC(C[C@@]1(O)C([O-])=O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H18N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11889 InChI InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t17?,25-,26+/m0/s1 C26H18N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11889 InChIKey AMSOPBXQXSAAAC-WOPPVIIVSA-M Marvin 26.1 7 2026-09-18 -CPD-11890 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12 C11H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11890 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C11H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-11890 InChIKey LKYWXXAVLLVJAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11892 SMILE C[C@@H]1O[C@@H](C[C@]1(O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11892 InChI InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/p-4/t8-,9-,10+,11+,12+,16+/m0/s1 C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11892 InChIKey PCPWBAPCDVKUNQ-GSARERDTSA-J Marvin 26.1 7 2026-09-18 -CPD-11894 SMILE C[C@@H]1OC(C[C@@]1(O)C([O-])=O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11894 InChI InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t12-,18?,26-/m0/s1 C26H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-11894 InChIKey QWJLBEPYDDXTGB-JXNZKRHSSA-M Marvin 26.1 7 2026-09-18 -CPD-11895 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11895 InChI InChI=1S/C6H10O5/c1-3-6(10,2-7)4(8)5(9)11-3/h2-5,8-10H,1H3/t3-,4-,5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11895 InChIKey PSLNNVPHIJQGRF-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 -CPD-11896 SMILE O[C@@H]1CO[C@@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11896 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11896 InChIKey SRBFZHDQGSBBOR-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 -CPD-11897 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11897 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11897 InChIKey SRBFZHDQGSBBOR-NRXMZTRTSA-N Marvin 26.1 7 2026-09-18 -CPD-11898 SMILE C[C@@H]1OC[C@H](O)[C@]1(C)O C6H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-11898 InChI InChI=1S/C6H12O3/c1-4-6(2,8)5(7)3-9-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,6+/m0/s1 C6H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-11898 InChIKey VFUKHTKEAJBZGW-HCWXCVPCSA-N Marvin 26.1 7 2026-09-18 -CPD-11899 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-11899 InChI InChI=1S/C6H12O5/c1-3-6(10,2-7)4(8)5(9)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-11899 InChIKey VSTCLKQQGTYAAZ-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 -CPD-11900 SMILE C[C@@H]1O[C@@H](C[C@@]1(O)CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11900 InChI InChI=1S/C16H26N2O14P2/c1-8-5-18(15(22)17-14(8)21)12-3-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-16(23,7-19)9(2)29-13/h5,9-13,19-20,23H,3-4,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,17,21,22)/p-3/t9-,10-,11+,12+,13+,16+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11900 InChIKey ICRULNVTLVURPM-SAXFHOJMSA-K Marvin 26.1 7 2026-09-18 -CPD-11905 SMILE C[C@]12O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H23N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-11905 InChI InChI=1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26+/m1/s1 C26H23N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-11905 InChIKey ZTXLQQYIZJOJCW-MCNPSASJSA-O Marvin 26.1 7 2026-09-18 -CPD-11906 SMILE C[C@@H]1O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-11906 InChI InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/p+1/t12-,16+,19+,25-/m0/s1 C26H25N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-11906 InChIKey QNQXRLNOOGRQEB-FUJFFIKUSA-O Marvin 26.1 7 2026-09-18 -CPD-11909 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-11909 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10-,11+,12+,13+,14-/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-11909 InChIKey CEQVCLWWGAYCPR-KUJJACLUSA-L Marvin 26.1 7 2026-09-18 -CPD-11910 SMILE CC1(O)O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11910 InChI InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26?/m1/s1 C26H25N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11910 InChIKey LPTYIIOZCJOTKS-FNMALOSOSA-O Marvin 26.1 7 2026-09-18 -CPD-11911 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)N=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-11911 InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 C28H26N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-11911 InChIKey PBCZSGKMGDDXIJ-HQCWYSJUSA-N Marvin 26.1 7 2026-09-18 -CPD-11912 SMILE C[C@@H]1OC(O)C[C@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11912 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11912 InChIKey FDWRIIDFYSUTDP-YTCQNVEASA-N Marvin 26.1 7 2026-09-18 -CPD-11913 SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11913 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11913 InChIKey FDWRIIDFYSUTDP-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 -CPD-11914 SMILE C[C@H](O)[C@H](O)[C@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11914 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-11914 InChIKey JWFRNGYBHLBCMB-JKUQZMGJSA-N Marvin 26.1 7 2026-09-18 -CPD-11915 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11915 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11915 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-18 -CPD-11916 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11916 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11916 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-18 -CPD-11917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H81O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11917 InChI InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H81O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11917 InChIKey MVYILDHASNXKNO-IAPFVRBOSA-K Marvin 26.1 7 2026-09-18 -CPD-11918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H82O11P -1 Marvin 26.1 7 2026-09-18 -CPD-11918 InChI InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/p-1/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H82O11P -1 Marvin 26.1 7 2026-09-18 -CPD-11918 InChIKey NENJIGZIVSXAMB-IAPFVRBOSA-M Marvin 26.1 7 2026-09-18 -CPD-11919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-18 -CPD-11919 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-18 -CPD-11919 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-18 -CPD-11920 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H78O8P -1 Marvin 26.1 7 2026-09-18 -CPD-11920 InChI InChI=1S/C46H79O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-48H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,49,50)/p-1/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H78O8P -1 Marvin 26.1 7 2026-09-18 -CPD-11920 InChIKey ZSMWFDRAGKCJFJ-FJPWGQKQSA-M Marvin 26.1 7 2026-09-18 -CPD-11924 SMILE COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O C23H24O8 0 Marvin 26.1 7 2026-09-18 -CPD-11924 InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 C23H24O8 0 Marvin 26.1 7 2026-09-18 -CPD-11924 InChIKey QDLHCMPXEPAAMD-QAIWCSMKSA-N Marvin 26.1 7 2026-09-18 -CPD-11925 SMILE COC1=CC(=O)OC(\C=C\C=C\C=C\C(\C)=C\[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)=C1C C23H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-11925 InChI InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-11925 InChIKey JLSVDPQAIKFBTO-OMCRQDLASA-N Marvin 26.1 7 2026-09-18 -CPD-11928 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11928 InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9+/m0/s1 C11H17N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-11928 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-O Marvin 26.1 7 2026-09-18 -CPD-11930 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11930 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-11930 InChIKey PELZSPZCXGTUMR-ADOSBGCESA-J Marvin 26.1 7 2026-09-18 -CPD-11932 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -CPD-11932 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-18 -CPD-11932 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-18 -CPD-11933 SMILE [O-]P([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11933 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11933 InChIKey UPHPWXPNZIOZJL-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD-11937 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11937 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-18 -CPD-11937 InChIKey UPHPWXPNZIOZJL-PTQMNWPWSA-A Marvin 26.1 7 2026-09-18 -CPD-11938 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11938 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11938 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-18 -CPD-11939 SMILE OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11939 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-18 -CPD-11939 InChIKey HHQOOERQSFJGEP-ZSIQDKGESA-A Marvin 26.1 7 2026-09-18 -CPD-11940 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-11940 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-11940 InChIKey RPKUCYSGAXIESU-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 -CPD-11941 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-11941 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-11941 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-18 -CPD-11945 SMILE Oc1cc([O-])c2ccc([o+]c2c1)-c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11945 InChI InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-11945 InChIKey GDNIGMNXEKGFIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11946 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 -CPD-11946 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-18 -CPD-11946 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-18 -CPD-11949 SMILE CC1OC(=NC1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1cccc(O)c1O C25H35N4O12PS 0 Marvin 26.1 7 2026-09-18 -CPD-11950 SMILE [NH3+]CCC[NH2+]CCCN=C(O)c1cccc(O)c1O C13H23N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-11950 InChI InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)/p+2 C13H23N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-11950 InChIKey OJLWBCJWELTRCV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-11951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -CPD-11952 SMILE C[C@H]1OC(=NC1C([O-])=NCCC[NH2+]CCCN=C(O)c1cccc(O)c1O)c1ccc(O)c(O)c1 C24H30N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-11952 InChI InChI=1S/C24H30N4O7/c1-14-20(28-24(35-14)15-7-8-17(29)19(31)13-15)23(34)27-12-4-10-25-9-3-11-26-22(33)16-5-2-6-18(30)21(16)32/h2,5-8,13-14,20,25,29-32H,3-4,9-12H2,1H3,(H,26,33)(H,27,34)/t14-,20?/m1/s1 C24H30N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-11952 InChIKey FNJFOXJURHYRMA-QMRFKDRMSA-N Marvin 26.1 7 2026-09-18 -CPD-11953 SMILE [NH3+]CCCCCNO C5H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-11953 InChI InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1 C5H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-11953 InChIKey LXKZVBUBAAGCLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-11955 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-11955 InChI InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-11955 InChIKey VUXMGAKZQBQIAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11956 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C27H48N6O10 -2 Marvin 26.1 7 2026-09-18 -CPD-11956 InChI InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/p-2 C27H48N6O10 -2 Marvin 26.1 7 2026-09-18 -CPD-11956 InChIKey MIVGUYBAQIHKPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11957 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC1=O C27H45N6O9 -3 Marvin 26.1 7 2026-09-18 -CPD-11957 InChI InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)/p-3 C27H45N6O9 -3 Marvin 26.1 7 2026-09-18 -CPD-11957 InChIKey NHKCCADZVLTPPO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-11959 SMILE CC(=O)N(O)CCCCC[NH3+] C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11959 InChI InChI=1S/C7H16N2O2/c1-7(10)9(11)6-4-2-3-5-8/h11H,2-6,8H2,1H3/p+1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-11959 InChIKey ATUUAJPBSMFUFR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-11960 SMILE CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-11960 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3 C29H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-11960 InChIKey URYLCCKXLNXSRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11961 SMILE CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11961 InChI InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11961 InChIKey QWPNLVBAEZJBMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11962 SMILE Cc1c(C)c2OC(C)(CCC([O-])=O)CCc2c(C)c1O C16H21O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11962 InChI InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-18 -CPD-11962 InChIKey AXODOWFEFKOVSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11963 SMILE [NH3+]CCCCNO C4H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-11963 InChI InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1 C4H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-11963 InChIKey BKPWWGCYCSOYNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-11964 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-11964 InChI InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13) C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-11964 InChIKey HJMSTRBGVUJGAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11965 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=NCCCCN(O)C(=O)CCC([O-])=O C16H29N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11965 InChI InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/p-1 C16H29N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11965 InChIKey MMTPETIUERTJQL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11967 SMILE ON1CCCCN=C([O-])CCC(=O)N(O)CCCCN=C([O-])CCC1=O C16H26N4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-11967 InChI InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)/p-2 C16H26N4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-11967 InChIKey ONQBBCUWASUJGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-11968 SMILE O[C@H]1CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=NC1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-11968 InChI InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/p-2/t11-,12-/m0/s1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-11968 InChIKey OZZLZFXDNDCIOU-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-11970 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C(O)CCC1=O C18H31N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11970 InChI InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)/p-1 C18H31N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-11970 InChIKey GTADQMQBQBOJIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11971 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=O C8H16N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-11971 InChI InChI=1S/C8H16N2O5/c9-5-6(11)3-4-10(15)7(12)1-2-8(13)14/h6,11,15H,1-5,9H2,(H,13,14)/t6-/m0/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-11971 InChIKey URHGTJHSHKLWGZ-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-11972 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=O C16H29N4O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11972 InChI InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/p-1/t11-,12-/m0/s1 C16H29N4O9 -1 Marvin 26.1 7 2026-09-18 -CPD-11972 InChIKey RKINUHOCCHCZHL-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -CPD-11974 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C18H33N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11974 InChI InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27)/p-1 C18H33N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-11974 InChIKey BFOMYWUPLOKASM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-11975 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-18 -CPD-11975 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-18 -CPD-11975 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-18 -CPD-11977 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11977 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11977 InChIKey OINNEUNVOZHBOX-MVRGCTHJSA-K Marvin 26.1 7 2026-09-18 -CPD-11978 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11978 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15-,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11978 InChIKey JMVSBFJBMXQNJW-FZKBJVPYSA-K Marvin 26.1 7 2026-09-18 -CPD-11979 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11979 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17-,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11979 InChIKey NGFSMHKFTZROKJ-VOENUQGUSA-K Marvin 26.1 7 2026-09-18 -CPD-11981 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11981 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19-,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11981 InChIKey LSJLEXWXRKTZAJ-ZFRXZGPUSA-K Marvin 26.1 7 2026-09-18 -CPD-11982 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11982 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11982 InChIKey IKKLDISSULFFQO-RBOJCQFOSA-K Marvin 26.1 7 2026-09-18 -CPD-11983 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11983 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23-,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11983 InChIKey IVLBHBFTRNVIAP-ZBQRTYRCSA-K Marvin 26.1 7 2026-09-18 -CPD-11984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11984 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11984 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-18 -CPD-11988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11988 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11988 InChIKey JMVSBFJBMXQNJW-FBKZNXDGSA-K Marvin 26.1 7 2026-09-18 -CPD-11990 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11990 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-11990 InChIKey VWFJDQUYCIWHTN-GNESMGCMSA-K Marvin 26.1 7 2026-09-18 -CPD-11991 SMILE [Pt++] Pt 2 Marvin 26.1 7 2026-09-18 -CPD-11991 InChI InChI=1S/Pt/q+2 Pt 2 Marvin 26.1 7 2026-09-18 -CPD-11991 InChIKey HRGDZIGMBDGFTC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-11994 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 -CPD-11994 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-18 -CPD-11994 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-18 -CPD-11997 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-18 -CPD-11997 InChI InChI=1S/C82H135N7O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-10/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63+,64-,65-,67-,68+,69-,70-,72-,73-,74-,82-/m1/s1 C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-18 -CPD-11997 InChIKey VUFAGTBSJIOYBG-YBOSCUEQSA-D Marvin 26.1 7 2026-09-18 -CPD-11998 SMILE 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-CPD-12004 SMILE C[C@@H](O)[C@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12004 InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4+ C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12004 InChIKey OWBTYPJTUOEWEK-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -CPD-12005 SMILE C[Se]C C2H6Se 0 Marvin 26.1 7 2026-09-18 -CPD-12005 InChI InChI=1S/C2H6Se/c1-3-2/h1-2H3 C2H6Se 0 Marvin 26.1 7 2026-09-18 -CPD-12005 InChIKey RVIXKDRPFPUUOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12006 SMILE C[Se][Se]C C2H6Se2 0 Marvin 26.1 7 2026-09-18 -CPD-12006 InChI InChI=1S/C2H6Se2/c1-3-4-2/h1-2H3 C2H6Se2 0 Marvin 26.1 7 2026-09-18 -CPD-12006 InChIKey VLXBWPOEOIIREY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12010 SMILE CCC(O)CO C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12010 InChI InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12010 InChIKey BMRWNKZVCUKKSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12012 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12012 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12012 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-18 -CPD-12013 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12013 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12013 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12014 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12014 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12014 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12015 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1OS([O-])(=O)=O C13H14N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-12015 InChI InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/p-2 C13H14N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-12015 InChIKey QQEILXDLZRLTME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12016 SMILE CC([O-])=NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C18H20N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12016 InChI InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/p-2/t13-,14-,15+,16-,18+/m0/s1 C18H20N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12016 InChIKey DRKQFNYKSNWOTC-RNGZQALNSA-L Marvin 26.1 7 2026-09-18 -CPD-12017 SMILE CC([O-])=NCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C12H12N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-12017 InChI InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)/p-2 C12H12N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-12017 InChIKey UCAJZNVFRVLULS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12018 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12018 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12018 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-12019 SMILE COc1ccc2[nH]cc(CC=O)c2c1 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12019 InChI InChI=1S/C11H11NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,5-7,12H,4H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12019 InChIKey XVHHCGDXCDKKLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12020 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-12020 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-12020 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12021 SMILE COc1ccc2[nH]cc(CCO)c2c1 C11H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12021 InChI InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 C11H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12021 InChIKey QLWKTGDEPLRFAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12022 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12022 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12022 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12023 SMILE COc1ccc(N)c(c1)C(=O)CCN=C(C)[O-] C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12023 InChI InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12023 InChIKey RJQIZOKNUKRKTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12024 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD-12024 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD-12024 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-12025 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 -CPD-12025 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-18 -CPD-12025 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -CPD-12027 SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12027 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(106)81(105)76(56-99)119-90)118-71(15)86(108)93-69(13)85(107)97-75(51-52-78(103)104)88(110)98-74(50-18-19-54-92)87(109)94-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,108)(H,94,109)(H,95,101)(H,96,102)(H,97,107)(H,98,110)(H,103,104)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12027 InChIKey DUBDBTMGOKVITM-VAWDPZMASA-E Marvin 26.1 7 2026-09-18 -CPD-12028 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12028 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12028 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-18 -CPD-12029 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O C70H114NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12029 InChI InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1 C70H114NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12029 InChIKey CIWORBPAKLZHPO-GGMIFMEYSA-K Marvin 26.1 7 2026-09-18 -CPD-12030 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C76H124NO26P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12030 InChI InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-3/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1 C76H124NO26P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12030 InChIKey RUVOVZNNKIXXAL-ZVNAIUDSSA-K Marvin 26.1 7 2026-09-18 -CPD-12031 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC([C@@H](CO)O[C@@H]2OC([C@H](O)CO[C@@H]3OC([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C82H134NO31P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12031 InChI InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-3/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 C82H134NO31P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12031 InChIKey LPTDBNUBCLDANU-QVJGQXIASA-K Marvin 26.1 7 2026-09-18 -CPD-12032 SMILE OOC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12032 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12032 InChIKey WNOROHFPPLKOAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12033 SMILE OC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-12033 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13(18)15-14(19)11-6-5-10(17)7-12(11)20-15/h1-7,13,15-18H C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-12033 InChIKey KOUAZSKCURTENM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12036 SMILE Oc1ccc2C(=O)C(Oc2c1)C1OC11C=CC(=O)C=C1 C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-12036 InChI InChI=1S/C15H10O5/c16-8-3-5-15(6-4-8)14(20-15)13-12(18)10-2-1-9(17)7-11(10)19-13/h1-7,13-14,17H C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-12036 InChIKey TYTGARXNZIJWFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12037 SMILE Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-12037 InChI 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26.1 7 2026-09-18 -CPD-12077 SMILE CC[N+]([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12077 InChI InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C2H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12077 InChIKey MCSAJNNLRCFZED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12078 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(Cl)cc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12078 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12078 InChIKey TUKKZLIDCNWKIN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-12079 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12079 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12079 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-18 -CPD-12080 SMILE OC[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12080 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12080 InChIKey VJDOAZKNBQCAGE-WDCZJNDASA-L Marvin 26.1 7 2026-09-18 -CPD-12082 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 -CPD-12082 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-18 -CPD-12082 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-18 -CPD-12083 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 -CPD-12083 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-18 -CPD-12083 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-18 -CPD-12084 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD-12084 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD-12084 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -CPD-12085 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 -CPD-12085 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-18 -CPD-12085 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 -CPD-12086 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CSC(=O)c1ccccc1O C24H36N4O11PS2 1 Marvin 26.1 7 2026-09-18 -CPD-12087 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -CPD-12088 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PS2 0 Marvin 26.1 7 2026-09-18 -CPD-12089 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)C1CSC(=N1)c1ccccc1O C27H36N5O10PS3 0 Marvin 26.1 7 2026-09-18 -CPD-12090 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(N1)C1CSC(=N1)c1ccccc1O C27H38N5O10PS3 0 Marvin 26.1 7 2026-09-18 -CPD-12091 SMILE CN1C(CSC1C1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PS3 0 Marvin 26.1 7 2026-09-18 -CPD-12092 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -CPD-12093 SMILE CN1[C@@H](SC[C@@H]1C([O-])=O)[C@@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12093 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13-/m0/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12093 InChIKey NYBZAGXTZXPYND-CWSCBRNRSA-M Marvin 26.1 7 2026-09-18 -CPD-12096 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CC[C@H]([NH3+])C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H80N18O22 -6 Marvin 26.1 7 2026-09-18 -CPD-12096 InChI InChI=1S/C56H86N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-44,60,75-76,79-81,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/p-6/t27?,28?,30-,31-,32-,33-,34-,36-,37-,38-,43-,44-/m0/s1 C56H80N18O22 -6 Marvin 26.1 7 2026-09-18 -CPD-12096 InChIKey CAMUVQJCDYXSPR-WXMKXDETSA-H Marvin 26.1 7 2026-09-18 -CPD-12097 SMILE [NH3+][C@@H](CCCN(O)C=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12097 InChI InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1 C6H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12097 InChIKey KORLZEIJSHHTDW-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-12098 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH+]=C(N1)C(Cc1ccc(O)cc1)N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H84N18O21 -6 Marvin 26.1 7 2026-09-18 -CPD-12098 InChI InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/p-6/t29?,30?,33-,34-,35-,36-,37-,38-,39?,40-,41-,43-,44-/m0/s1 C56H84N18O21 -6 Marvin 26.1 7 2026-09-18 -CPD-12098 InChIKey XXKMKYGWXRCAHF-UMOUNTSTSA-H Marvin 26.1 7 2026-09-18 -CPD-12099 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-18 -CPD-12099 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-18 -CPD-12099 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-18 -CPD-121 SMILE O[C@@H](C([O-])=O)c1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-121 InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-121 InChIKey IWYDHOAUDWTVEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -CPD-12100 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -CPD-12100 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -CPD-12100 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 -CPD-12101 SMILE CC(=O)N(O)CCC[C@H]([NH3+])C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12101 InChI InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12101 InChIKey LUZHSHCYVQASCO-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-12102 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-18 -CPD-12102 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-18 -CPD-12102 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-18 -CPD-12104 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-18 -CPD-12104 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-18 -CPD-12104 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-18 -CPD-12111 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12111 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12111 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12112 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12112 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-12113 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12113 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12113 InChIKey KPFCZRFJEMLQFE-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-12114 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C(/[O-])c1ccccc1O C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-12114 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b18-11-/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-12114 InChIKey DVKICQVYPFLMFO-UXIZECEMSA-H Marvin 26.1 7 2026-09-18 -CPD-12115 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-12115 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-12115 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-18 -CPD-12116 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-12116 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-12116 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 -CPD-12117 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C45H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-12117 InChI InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-12117 InChIKey UFZDIMBXTVRBDS-SSQLMYNASA-N Marvin 26.1 7 2026-09-18 -CPD-12118 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-12118 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-12118 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-18 -CPD-12119 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-12119 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-12119 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 -CPD-12120 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-18 -CPD-12120 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-18 -CPD-12120 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 -CPD-12121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-18 -CPD-12121 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-18 -CPD-12121 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 -CPD-12122 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-18 -CPD-12122 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-18 -CPD-12122 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 -CPD-12124 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-12124 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-12124 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -CPD-12125 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C46H66O2 0 Marvin 26.1 7 2026-09-18 -CPD-12125 InChI InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H66O2 0 Marvin 26.1 7 2026-09-18 -CPD-12125 InChIKey VFGNPJRRTKMYKN-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 -CPD-12126 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-12126 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-12126 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 -CPD-12127 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-18 -CPD-12127 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ 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InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5-/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-12166 InChIKey KKZFLSZAWCYPOC-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -CPD-12167 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-12167 InChI InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-12167 InChIKey JFVKWCYZKMUTLH-AYPBNUJASA-N Marvin 26.1 7 2026-09-18 -CPD-12170 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12170 InChI InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b14-11-/t19-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12170 InChIKey OONXYOAWMIVMCI-KWRJMZDGSA-M Marvin 26.1 7 2026-09-18 -CPD-12172 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-12172 InChI InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-12172 InChIKey ZPEHYKMRUBEPSQ-XMCHAPAWSA-N Marvin 26.1 7 2026-09-18 -CPD-12173 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12173 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-12186 InChIKey SLRNWACWRVGMKD-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-12187 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-12187 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-12187 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-18 -CPD-12188 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-12188 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-12188 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-18 -CPD-12189 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12189 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12189 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-12191 SMILE CC\C=C/CCC(O)C\C(C)=C(\C)CCCCCCCCCC([O-])=O C22H39O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12191 InChI InChI=1S/C22H40O3/c1-4-5-6-13-16-21(23)18-20(3)19(2)15-12-10-8-7-9-11-14-17-22(24)25/h5-6,21,23H,4,7-18H2,1-3H3,(H,24,25)/p-1/b6-5-,20-19- C22H39O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12191 InChIKey XTJZWXWDOCJQTN-DTHJDAIJSA-M Marvin 26.1 7 2026-09-18 -CPD-12192 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12192 InChI InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b4-3-,12-9-/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12192 InChIKey OKIDIWHWTIMACU-MNEPGTOVSA-M Marvin 26.1 7 2026-09-18 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C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C248H402N55O98P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12231 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-18 -CPD-12231 InChI InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-19/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132+,133+,134-,135-/m1/s1 C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-18 -CPD-12231 InChIKey YCEYFMFATQTSRQ-CLOLGSKGSA-A Marvin 26.1 7 2026-09-18 -CPD-12232 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2OC(C(C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-18 -CPD-12232 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+ C28H39N8O4 1 Marvin 26.1 7 2026-09-18 -CPD-12232 InChIKey KVYNYRIOAYQBFK-WUXMJOGZSA-O Marvin 26.1 7 2026-09-18 -CPD-12236 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-12236 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-12236 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-18 -CPD-12237 SMILE NC(=[NH2+])NCC(O)CC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-12237 InChI InChI=1S/C14H20N4O3/c15-14(16)18-9-12(20)7-8-17-13(21)6-3-10-1-4-11(19)5-2-10/h1-6,12,19-20H,7-9H2,(H,17,21)(H4,15,16,18)/p+1/b6-3+ C14H21N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-12237 InChIKey ZOASRUGREWIJSO-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-18 -CPD-12242 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12242 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12242 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-18 -CPD-12243 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 -CPD-12243 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-18 -CPD-12243 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-18 -CPD-12245 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 -CPD-12245 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-18 -CPD-12245 InChIKey MYPYJXKWCTUITO-PEXDLSFLSA-H Marvin 26.1 7 2026-09-18 -CPD-12247 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD-12247 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD-12247 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -CPD-12249 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12249 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12249 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 -CPD-12251 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc([C@H](O)[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H]([NH+]=C4[O-])C([O-])=NCC([O-])=N[C@@H]4c6cc(O)c(O)c(c6)-c6c(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc(O)cc6C(N=C([O-])[C@@H](N=C4[O-])[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])c4ccc(Oc1ccc2)c(Cl)c4)C(O)=O)c5)c(Cl)c3 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-18 -CPD-12251 InChI InChI=1S/C88H99Cl2N9O35/c1-33(2)9-6-4-5-7-12-58(108)94-67-75(116)72(113)56(31-101)131-87(67)134-79-51-10-8-11-52(79)128-50-18-14-36(22-47(50)90)78(133-86-66(93-34(3)103)74(115)71(112)55(30-100)130-86)68-84(123)97-64(85(124)125)44-26-40(105)27-54(129-88-77(118)76(117)73(114)57(32-102)132-88)60(44)45-21-38(23-49(107)69(45)110)63(82(121)99-68)95-59(109)29-92-81(120)62-37-19-39(104)25-42(20-37)127-53-24-35(13-17-48(53)106)61(91)80(119)98-65(83(122)96-62)70(111)43-16-15-41(126-51)28-46(43)89/h8,10-11,13-28,33,55-57,61-68,70-78,86-88,100-102,104-107,110-118H,4-7,9,12,29-32,91H2,1-3H3,(H,92,120)(H,93,103)(H,94,108)(H,95,109)(H,96,122)(H,97,123)(H,98,119)(H,99,121)(H,124,125)/p-6/t55-,56-,57-,61-,62+,63-,64?,65-,66-,67-,68+,70+,71-,72-,73-,74-,75-,76+,77+,78-,86+,87+,88+/m1/s1 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-18 -CPD-12251 InChIKey IFIXYWFNCPZABG-LYYLGOBCSA-H Marvin 26.1 7 2026-09-18 -CPD-12252 SMILE CCC[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12252 InChI InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12252 InChIKey JRHWHSJDIILJAT-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-12253 SMILE CC[C@@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12253 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12253 InChIKey AFENDNXGAFYKQO-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-12255 SMILE [NH3+][C@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12255 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12255 InChIKey UKAUYVFTDYCKQA-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD-12258 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12258 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12258 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-18 -CPD-12259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-18 -CPD-12259 InChI 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C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-18 -CPD-12259 InChIKey YDLQGHNIONNLSM-GXEJEKFUSA-A Marvin 26.1 7 2026-09-18 -CPD-12260 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-18 -CPD-12260 InChI InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-19/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79+,80+,81-,82-,83-,84-,89-,90-,91+,92+,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,127+,128+,129+,130-/m1/s1 C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-18 -CPD-12260 InChIKey XZWVBMCLWBSYKN-HHBFEEODSA-A Marvin 26.1 7 2026-09-18 -CPD-12261 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](CCC[C@H](N=C([O-])CC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](C)O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)[O-])[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])C(O)=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-18 -CPD-12261 InChI 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C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-18 -CPD-12261 InChIKey DTMSLMOHTHSZJF-NBEMDSPVSA-A Marvin 26.1 7 2026-09-18 -CPD-12262 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C75H132O11 0 Marvin 26.1 7 2026-09-18 -CPD-12262 InChI InChI=1S/C75H132O11/c76-65-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-72(79)83-67-59-51-43-35-27-19-11-3-7-15-23-31-39-47-55-63-74(81)85-70-71(69-78)86-75(82)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-68-84-73(80)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-66-77/h1-8,18,20,26,28,71,76-78H,9-17,19,21-25,27,29-70H2/b5-1-,6-2-,7-3-,8-4-,26-18-,28-20-/t71-/m0/s1 C75H132O11 0 Marvin 26.1 7 2026-09-18 -CPD-12262 InChIKey BKCYEXYNNMDIJI-PNCSVTASSA-N Marvin 26.1 7 2026-09-18 -CPD-12263 SMILE CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CC(O)CCCC)COC(=O)CCCCCCCCC\C=C/CC(O)CCCC C57H102O8 0 Marvin 26.1 7 2026-09-18 -CPD-12263 InChI InChI=1S/C57H102O8/c1-4-7-10-11-12-13-14-15-16-17-18-27-32-37-42-49-57(62)65-54(50-63-55(60)47-40-35-30-25-21-19-23-28-33-38-45-52(58)43-8-5-2)51-64-56(61)48-41-36-31-26-22-20-24-29-34-39-46-53(59)44-9-6-3/h12-13,15-16,33-34,38-39,52-54,58-59H,4-11,14,17-32,35-37,40-51H2,1-3H3/b13-12+,16-15+,38-33-,39-34- C57H102O8 0 Marvin 26.1 7 2026-09-18 -CPD-12263 InChIKey FBZUXZVZNSKVIG-XQRICNAWSA-N Marvin 26.1 7 2026-09-18 -CPD-12265 SMILE CCCCCCCCCCCC(=O)OC(CCCC)C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CC(CCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC C81H146O10 0 Marvin 26.1 7 2026-09-18 -CPD-12265 InChI InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50- C81H146O10 0 Marvin 26.1 7 2026-09-18 -CPD-12265 InChIKey RIKUIOFNVSXJKT-CDYUWLHDSA-N Marvin 26.1 7 2026-09-18 -CPD-12266 SMILE [NH3+]C(CO)COP([O-])([O-])=O C3H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-12266 InChI InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1 C3H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-12266 InChIKey WDWYJNPKBKWDBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12269 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12269 InChI InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/p-12/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12269 InChIKey SPNUHDHMVZBORE-WMXZGDGASA-B Marvin 26.1 7 2026-09-18 -CPD-12271 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12271 InChI InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-11/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12271 InChIKey HHWVNMOOAGWUFD-CHLVRUOESA-C Marvin 26.1 7 2026-09-18 -CPD-12272 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CO)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12272 InChI InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/p-12/t18-,19+,20-,21+,22+,24-,25-,26+,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12272 InChIKey MHPXOXBTMGUQIU-DDEFLDRYSA-B Marvin 26.1 7 2026-09-18 -CPD-12274 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -CPD-12274 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -CPD-12274 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 -CPD-12275 SMILE CC(O)CC(C)O C5H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12275 InChI InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 C5H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12275 InChIKey GTCCGKPBSJZVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12276 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12276 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-12276 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12277 SMILE OC1CCCC(O)C1 C6H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12277 InChI InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 C6H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12277 InChIKey RLMGYIOTPQVQJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12278 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-12278 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-12278 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -CPD-12279 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12279 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12279 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12281 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12281 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12281 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-18 -CPD-12282 SMILE OCCCCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12282 InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12282 InChIKey ZDHCZVWCTKTBRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12284 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12284 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12284 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-18 -CPD-12285 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 -CPD-12285 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-18 -CPD-12285 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-18 -CPD-12286 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 -CPD-12286 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-18 -CPD-12286 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 -CPD-12287 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-18 -CPD-12287 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-18 -CPD-12287 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12288 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-18 -CPD-12288 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-18 -CPD-12288 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-12290 SMILE [I-] I -1 Marvin 26.1 7 2026-09-18 -CPD-12290 InChI InChI=1S/HI/h1H/p-1 I -1 Marvin 26.1 7 2026-09-18 -CPD-12290 InChIKey XMBWDFGMSWQBCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12294 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC3=[N+](C)N=C(O)C(=O)[N-]3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-18 -CPD-12294 InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-1/b24-8-/t9-,15-/m1/s1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-18 -CPD-12294 InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-M Marvin 26.1 7 2026-09-18 -CPD-12295 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12295 InChI InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12295 InChIKey XAUMPDVJCISGEL-SNILWHOYSA-B Marvin 26.1 7 2026-09-18 -CPD-12296 SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12296 InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12296 InChIKey AEFLONBTGZFSGQ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-12297 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -CPD-12297 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-18 -CPD-12297 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-18 -CPD-12298 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -CPD-12298 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-18 -CPD-12298 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-18 -CPD-12299 SMILE CC(O)CCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12299 InChI InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12299 InChIKey KQGAHNAFXMVSGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-123 SMILE Oc1cccc(O)n1 C5H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-123 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-123 InChIKey WLFXSECCHULRRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12301 SMILE CCC(C)C([NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\C1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(=C)N=C([O-])C(N=C1[O-])C(C)CC)C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C(CCSC)N=C([O-])C(CC(C)C)N=C([O-])C(C)N=C([O-])CN=C1[O-])C([O-])=NC(CC([O-])=N)C([O-])=NC(CCSC)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC2N=C([O-])C(N=C([O-])C(C)N=C1[O-])C(C)SCC(N=C([O-])C(Cc1c[nH+]c[nH]1)N=C2[O-])C([O-])=NC(CO)C([O-])=NC(C(C)CC)C([O-])=NC(Cc1cnc[nH]1)C([O-])=NC(C(C)C)C([O-])=NC(=C)C([O-])=NC(CCCC[NH3+])C([O-])=O C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-18 -CPD-12301 InChI InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/p-29/b82-27- C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-18 -CPD-12301 InChIKey NVNLLIYOARQCIX-GSJOZIGCSA-A Marvin 26.1 7 2026-09-18 -CPD-12302 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12302 InChI InChI=1S/C98H162N10O28P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(106-76(18)112)89(88(81(59-110)133-98)134-97-84(105-75(17)111)87(116)86(115)80(58-109)132-97)131-74(16)93(120)102-72(14)92(119)108-78(90(100)117)52-53-82(113)107-79(51-19-20-55-101-83(114)57-77(99)96(124)125)94(121)103-71(13)91(118)104-73(15)95(122)123/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,109-110,115-116H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,117)(H,101,114)(H,102,120)(H,103,121)(H,104,118)(H,105,111)(H,106,112)(H,107,113)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-18 -CPD-12302 InChIKey LBWQSTBUXZWAPL-SNILWHOYSA-B Marvin 26.1 7 2026-09-18 -CPD-12303 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-18 -CPD-12303 InChI InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-8/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-18 -CPD-12303 InChIKey KCROFJGXXSCHGA-YGMFIXCYSA-F Marvin 26.1 7 2026-09-18 -CPD-12304 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12304 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12304 InChIKey WVVHHGITPQKEIJ-ZPGPXCSOSA-E Marvin 26.1 7 2026-09-18 -CPD-12305 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12305 InChI InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74+,75-,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-18 -CPD-12305 InChIKey JJUKOFTUAPCZJL-DLESYFLSSA-E Marvin 26.1 7 2026-09-18 -CPD-12306 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12306 InChI InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12306 InChIKey LBVRUBUWHAWFSL-SIKABHFDSA-C Marvin 26.1 7 2026-09-18 -CPD-12307 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12307 InChI InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-18 -CPD-12307 InChIKey DBUGXOQEAQNJAT-SIKABHFDSA-C Marvin 26.1 7 2026-09-18 -CPD-12308 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-18 -CPD-12308 InChI InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-20/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86+,87+,88+,89+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132-,133-,134-,135+/m0/s1 C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-18 -CPD-12308 InChIKey KTCCOELKQOPTAU-WXXHVMHOSA-A Marvin 26.1 7 2026-09-18 -CPD-12309 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C218H356N41O84P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12310 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=NC(C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=[NH2+] C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-18 -CPD-12310 InChI InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)153-91(18)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)137(193)194)135(190)155-89(16)129(184)151-87(14)125(145)180)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)152-90(17)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)136(191)192)134(189)154-88(15)128(183)150-86(13)124(144)179/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/p-20/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90+,91?,92-,93-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,138+,139+,140+,141-/m1/s1 C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-18 -CPD-12310 InChIKey WOZKDGPDKRODSE-JLBKNMFSSA-A Marvin 26.1 7 2026-09-18 -CPD-12311 SMILE C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C224H366N43O86P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12312 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12312 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12312 InChIKey DKEXFJVMVGETOO-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-12313 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(C)=O)C([O-])=O C16H25N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-12313 InChI InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-3 C16H25N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-12313 InChIKey YILWWVUXGMGOAM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-12314 SMILE CC([NH2+]CC[NH2+]C(CCCCN=C([O-])CC(O)C([O-])=O)C([O-])=O)C([O-])=O C15H25N3O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12314 InChI InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/p-2 C15H25N3O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12314 InChIKey WLQOWIYGAYASCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12315 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3C=C[C@@H]4O)c(cc5O)-c1cc(O)c2O[C@H]3[C@@H](O)C=CC4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-18 -CPD-12315 InChI InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/p+2/t19?,20?,21-,22-,23+,24+,31+,32+,33+,34+/m1/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-18 -CPD-12315 InChIKey CPYIEKQJQMBWIB-KJNZIMELSA-P Marvin 26.1 7 2026-09-18 -CPD-12316 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5Oc1cc(O)c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-18 -CPD-12316 InChI InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/p+2/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-18 -CPD-12316 InChIKey NPUAGQSOGDMMPN-GVXQIZHASA-P Marvin 26.1 7 2026-09-18 -CPD-12317 SMILE C1CCC([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -CPD-12317 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -CPD-12317 InChIKey MTXSIJUGVMTTMU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-12318 SMILE Oc1cccnc1 C5H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-12318 InChI InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H C5H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-12318 InChIKey GRFNBEZIAWKNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12319 SMILE COC1=CC(=O)OC(=C1)[C@@H]1[C@]2(O)C[C@H]3OC(=O)[C@]2(O)C(C(=O)c2ccccc2)[C@]1(O)C3O C22H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-12319 InChI InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17?,18?,20-,21+,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-12319 InChIKey CTBBEXWJRAPJIZ-LSJIUZMMSA-N Marvin 26.1 7 2026-09-18 -CPD-12321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-18 -CPD-12321 InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-18 -CPD-12321 InChIKey YVLPJIGOMTXXLP-BHLJUDRVSA-N Marvin 26.1 7 2026-09-18 -CPD-12326 SMILE CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C2OC3=CC(=O)C(Nc4c(C)cc(O)cc4O)=C(C)C3=C12 C28H24N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-12326 InChI InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3 C28H24N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-12326 InChIKey VPEASJIRGSVXBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12327 SMILE CCCC#N C4H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12327 InChI InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 C4H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12327 InChIKey KVNRLNFWIYMESJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12328 SMILE O\N=C\CCc1ccccc1 C9H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-12328 InChI InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-12328 InChIKey WSTRHGOVAOUOJW-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 -CPD-12329 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-12329 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15-,17?,18+/m1/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-12329 InChIKey GJSSYQDXZLZOLR-VYNPUPGOSA-O Marvin 26.1 7 2026-09-18 -CPD-12330 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12330 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13-,15?,16+/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12330 InChIKey JUXRVSRUBIFVKE-WDNARXHASA-O Marvin 26.1 7 2026-09-18 -CPD-12331 SMILE COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-12331 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-12331 InChIKey GKRMJALKMNRHGF-WARWBDHMSA-N Marvin 26.1 7 2026-09-18 -CPD-12332 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-12332 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18-,19-,20+/m0/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-12332 InChIKey XBDTWBSMNXMGIJ-MJYSTZQZSA-N Marvin 26.1 7 2026-09-18 -CPD-12333 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@]3(O)C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-12333 InChI InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17+,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-12333 InChIKey SXJSUTBDMIRVGQ-QPLUWCFDSA-N Marvin 26.1 7 2026-09-18 -CPD-12334 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12334 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12334 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-18 -CPD-12335 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-12335 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-12335 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-18 -CPD-12336 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12336 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12336 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-18 -CPD-12338 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc(C2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-12338 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18-,20?,21+/m1/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-12338 InChIKey OSICWVVWEXKSBD-XINZZLORSA-O Marvin 26.1 7 2026-09-18 -CPD-12339 SMILE OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-12339 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-12339 InChIKey BGWQRWREUZVRGI-QQABCQGCSA-N Marvin 26.1 7 2026-09-18 -CPD-12345 SMILE C[N+](C)(C)[C@@H](CCC1N=C(C[C@H]([NH2+][*])C([*])=O)C=[N+]1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2 1 Marvin 26.1 7 2026-09-18 -CPD-12348 SMILE COc1cc(CCCCCCC\C=C/C\C=C/CC=C)c(O)c(OC)c1 C23H34O3 0 Marvin 26.1 7 2026-09-18 -CPD-12348 InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h4,6-7,9-10,18-19,24H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- C23H34O3 0 Marvin 26.1 7 2026-09-18 -CPD-12348 InChIKey XQMKMAVTAIVPEY-HZJYTTRNSA-N Marvin 26.1 7 2026-09-18 -CPD-12349 SMILE OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12349 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12349 InChIKey WPAMZTWLKIDIOP-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 -CPD-12350 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O6 0 Marvin 26.1 7 2026-09-18 -CPD-12350 InChI InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-18 -CPD-12350 InChIKey KWOJOQRTFRJBKX-WRLHIJJLSA-N Marvin 26.1 7 2026-09-18 -CPD-12351 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C1(CO1)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12351 InChI InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/p-1/t9-,10-,11+,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12351 InChIKey OQDMPMCCAJSZHB-KJIHWFIGSA-M Marvin 26.1 7 2026-09-18 -CPD-12352 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12352 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12352 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -CPD-12353 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C1(CO1)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-12353 InChI InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12+,13-,14+,17+,18-,19-,20?/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-12353 InChIKey HURSLIFUDKOZCY-RBRRFQSQSA-L Marvin 26.1 7 2026-09-18 -CPD-12354 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC41CO1)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12354 InChI InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12354 InChIKey PXYCXLNQKAEBRB-BGZGZKQHSA-M Marvin 26.1 7 2026-09-18 -CPD-12355 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)[C@@](O)(CO)C5 C19H25O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12355 InChI InChI=1S/C19H26O7/c1-16-11(21)4-5-19(26-15(16)24)10-3-2-9-6-17(10,7-18(9,25)8-20)12(13(16)19)14(22)23/h9-13,20-21,25H,2-8H2,1H3,(H,22,23)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12355 InChIKey PXILXJZAZQLESA-GCEKEWBKSA-M Marvin 26.1 7 2026-09-18 -CPD-12356 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12356 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12356 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 -CPD-12357 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-18 -CPD-12357 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -CPD-12357 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 -CPD-12358 SMILE C[NH+]1CC(CO)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12358 InChI InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -CPD-12358 InChIKey DAVNRFCJMIONPO-UKRRQHHQSA-O Marvin 26.1 7 2026-09-18 -CPD-12359 SMILE C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12359 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12359 InChIKey RJNCJTROKRDRBW-TZMCWYRMSA-N Marvin 26.1 7 2026-09-18 -CPD-12360 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12360 InChI InChI=1S/C20H30O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(15(22)23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13-,14+,17+,18-,19-,20+/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12360 InChIKey BOUZNRKTKNKATH-UVFHUSQUSA-L Marvin 26.1 7 2026-09-18 -CPD-12362 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(C[C@]4(O)CO)[C@H]([C@H]23)C([O-])=O C19H25O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12362 InChI InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12362 InChIKey OXEMPUBMLFVGQQ-UJOVHDGXSA-M Marvin 26.1 7 2026-09-18 -CPD-12363 SMILE CN1C[C@@H](C=C2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12363 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25-,26+,27+,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12363 InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-M Marvin 26.1 7 2026-09-18 -CPD-12364 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12364 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12364 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-18 -CPD-12365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-12365 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-12365 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-18 -CPD-12366 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD-12366 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD-12366 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-18 -CPD-12367 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-12367 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-12367 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -CPD-12368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 -CPD-12368 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30- C40H58 0 Marvin 26.1 7 2026-09-18 -CPD-12368 InChIKey ATCICVFRSJQYDV-NMDVFZMRSA-N Marvin 26.1 7 2026-09-18 -CPD-12371 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-18 -CPD-12371 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H56 0 Marvin 26.1 7 2026-09-18 -CPD-12371 InChIKey OAIJSZIZWZSQBC-HBJBWGLZSA-N Marvin 26.1 7 2026-09-18 -CPD-12373 SMILE O=C1C=C2NC=CC2=CC1=O C8H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12373 InChI InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H C8H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12373 InChIKey IGGVVGHJSQSLFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12374 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12374 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12374 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12377 SMILE [OH] HO 0 Marvin 26.1 7 2026-09-18 -CPD-12377 InChI InChI=1S/HO/h1H HO 0 Marvin 26.1 7 2026-09-18 -CPD-12377 InChIKey TUJKJAMUKRIRHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12379 SMILE Oc1c(O)c(C2=C3NC(=CC3=C([*])C(=O)C2=O)C([O-])=O)c2cc([nH]c2c1C(=O)c1cc([nH]c1C([O-])=O)C([O-])=O)C([O-])=O C25H8N3O13 -4 Marvin 26.1 7 2026-09-18 -CPD-12380 SMILE [NH3+]C(Cc1c([*])c(O)c2ncsc2c1[*])C([O-])=O.Cc1nc(cc2c(C3Sc4c([*])c(CC([NH3+])C([O-])=O)c([*])c(O)c4NC3=O)c(O)c3N=C(C([*])Sc3c12)C([O-])=O)C([O-])=O C35H23N6O12S3 -2 Marvin 26.1 7 2026-09-18 -CPD-12381 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12381 InChI InChI=1S/C10H12N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H3-,11,12,13,14,18,19)/q-1/t3-,4+,5+/m0/s1 C10H12N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12381 InChIKey FTQUZDGMDCWBSF-VPENINKCSA-N Marvin 26.1 7 2026-09-18 -CPD-12383 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12383 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12383 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12384 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 -CPD-12384 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-18 -CPD-12384 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 -CPD-12385 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-12385 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-12385 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 -CPD-12386 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12386 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12386 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12387 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 -CPD-12387 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17-/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-18 -CPD-12387 InChIKey RAKAOQJZHXOSHL-FXOIQJHLSA-K Marvin 26.1 7 2026-09-18 -CPD-12388 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 -CPD-12388 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13-/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-18 -CPD-12388 InChIKey PQEHILHGDWJAOT-UQGHUHRHSA-M Marvin 26.1 7 2026-09-18 -CPD-12389 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12389 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12389 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12390 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12390 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12-/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12390 InChIKey MZIFZNVMGWJZJS-CKPZPDRJSA-K Marvin 26.1 7 2026-09-18 -CPD-12391 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12391 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8-/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12391 InChIKey CRFBBNBNLWWNBP-LJVSZVHQSA-M Marvin 26.1 7 2026-09-18 -CPD-12392 SMILE CSCCCCC=[N+]([O-])[O-] C6H12NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12392 InChI InChI=1S/C6H12NO2S/c1-10-6-4-2-3-5-7(8)9/h5H,2-4,6H2,1H3/q-1 C6H12NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12392 InChIKey MBAIKTPEDGPEAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12393 SMILE CSCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12393 InChI InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/p-3/b20-13-/t10-,11-/m0/s1 C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12393 InChIKey YQUHLDHXDRTWFY-BUJFJAHTSA-K Marvin 26.1 7 2026-09-18 -CPD-12394 SMILE CSCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12394 InChI InChI=1S/C11H21N3O4S2/c1-19-5-3-2-4-9(14-18)20-7-8(12)11(17)13-6-10(15)16/h8,18H,2-7,12H2,1H3,(H,13,17)(H,15,16)/p-1/b14-9-/t8-/m0/s1 C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12394 InChIKey FPKWDSJLQYQAEF-DAPVSWSBSA-M Marvin 26.1 7 2026-09-18 -CPD-12395 SMILE CSCCCCCC=[N+]([O-])[O-] C7H14NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12395 InChI InChI=1S/C7H14NO2S/c1-11-7-5-3-2-4-6-8(9)10/h6H,2-5,7H2,1H3/q-1 C7H14NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12395 InChIKey QLWZCKIPVLDZIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12396 SMILE CSCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12396 InChI InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/b21-14-/t11-,12-/m0/s1 C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12396 InChIKey QUHKCUMRZNSHRI-NOSOHGNZSA-K Marvin 26.1 7 2026-09-18 -CPD-12397 SMILE CSCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12397 InChI InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/p-1/b15-10-/t9-/m0/s1 C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12397 InChIKey NNTFOZKQHHVOHU-KOUBLQELSA-M Marvin 26.1 7 2026-09-18 -CPD-12398 SMILE CSCCCCCCC=[N+]([O-])[O-] C8H16NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12398 InChI InChI=1S/C8H16NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3/q-1 C8H16NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12398 InChIKey BVOITGLZWZHCBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12399 SMILE CSCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12399 InChI InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12399 InChIKey JOFREYGWDGCQDK-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 -CPD-124 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-124 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-124 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12400 SMILE CSCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12400 InChI InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12400 InChIKey OLIVGXOVIZTTSI-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 -CPD-12401 SMILE CSCCCCCCCC=[N+]([O-])[O-] C9H18NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12401 InChI InChI=1S/C9H18NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3/q-1 C9H18NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12401 InChIKey DDRLDHKRMGHCBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12402 SMILE CSCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12402 InChI InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-3/b23-16-/t13-,14-/m0/s1 C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12402 InChIKey BTIMTMCNIPNGRC-AFLXUTJMSA-K Marvin 26.1 7 2026-09-18 -CPD-12403 SMILE CSCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12403 InChI InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/p-1/b17-12-/t11-/m0/s1 C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12403 InChIKey AFUUQIYPOMVOTN-TUCQUAOGSA-M Marvin 26.1 7 2026-09-18 -CPD-12404 SMILE CSCCCCCCCCC=[N+]([O-])[O-] C10H20NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12404 InChI InChI=1S/C10H20NO2S/c1-14-10-8-6-4-2-3-5-7-9-11(12)13/h9H,2-8,10H2,1H3/q-1 C10H20NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-12404 InChIKey FGKUJYZOARTQBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12405 SMILE CSCCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12405 InChI InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-3/b24-17-/t14-,15-/m0/s1 C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-12405 InChIKey GPZLPQNMTKAECU-QNPAVUSQSA-K Marvin 26.1 7 2026-09-18 -CPD-12406 SMILE CSCCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12406 InChI InChI=1S/C15H29N3O4S2/c1-23-9-7-5-3-2-4-6-8-13(18-22)24-11-12(16)15(21)17-10-14(19)20/h12,22H,2-11,16H2,1H3,(H,17,21)(H,19,20)/p-1/b18-13-/t12-/m0/s1 C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12406 InChIKey XYOACNDOMQSCCR-JYRXDZGKSA-M Marvin 26.1 7 2026-09-18 -CPD-12408 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2cc(O)c(O)cc2[nH]1 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12408 InChI InChI=1S/C16H12N2O4/c19-13-3-7-1-11(17-9(7)5-15(13)21)12-2-8-4-14(20)16(22)6-10(8)18-12/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12408 InChIKey JOKGEXDXSDUJIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12409 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]ccc12 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12409 InChI InChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12409 InChIKey KXVRIZRVTJPCMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1241 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-1241 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-1241 InChIKey NBSCHQHZLSJFNQ-PHYPRBDBSA-L Marvin 26.1 7 2026-09-18 -CPD-12410 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2c(-c3cc4cc(O)c(O)cc4[nH]3)c(O)c(O)cc2[nH]1 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12410 InChI InChI=1S/C24H17N3O6/c28-18-3-9-1-15(25-12(9)6-20(18)30)16-5-11-14(27-16)8-22(32)24(33)23(11)17-2-10-4-19(29)21(31)7-13(10)26-17/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12410 InChIKey LFWNBKANHCZNAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12411 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12411 InChI InChI=1S/C18H12N2O8/c21-11-3-7-5(1-9(19-7)17(25)26)13(15(11)23)14-6-2-10(18(27)28)20-8(6)4-12(22)16(14)24/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12411 InChIKey FXOYAOLSFLTAPO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12412 SMILE Oc1cc2cc([nH]c2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12412 InChI InChI=1S/C18H12N2O8/c21-10-2-5-1-8(17(25)26)20-14(5)13(16(10)24)12-6-3-9(18(27)28)19-7(6)4-11(22)15(12)23/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-12412 InChIKey MTPMCBLEYQKBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12413 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)c(-c2c(O)c(O)cc3[nH]c(cc23)C([O-])=O)c2[nH]c(cc12)C([O-])=O)C([O-])=O C27H14N3O12 -3 Marvin 26.1 7 2026-09-18 -CPD-12413 InChI InChI=1S/C27H17N3O12/c31-14-4-9-6(1-11(28-9)25(37)38)16(21(14)33)18-8-3-13(27(41)42)30-20(8)19(24(36)23(18)35)17-7-2-12(26(39)40)29-10(7)5-15(32)22(17)34/h1-5,28-36H,(H,37,38)(H,39,40)(H,41,42)/p-3 C27H14N3O12 -3 Marvin 26.1 7 2026-09-18 -CPD-12413 InChIKey YHAOEFXVWLWZML-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-12414 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2cc[nH]c12 C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12414 InChI InChI=1S/C16H12N2O4/c19-11-5-8-3-10(18-9(8)6-12(11)20)14-15-7(1-2-17-15)4-13(21)16(14)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-12414 InChIKey ZRACRUXIUBFFQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12415 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2cc[nH]c12 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12415 InChI InChI=1S/C24H17N3O6/c28-16-5-10-3-14(26-12(10)7-17(16)29)20-11-6-15(27-13(11)8-19(31)23(20)32)21-22-9(1-2-25-22)4-18(30)24(21)33/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12415 InChIKey UUZHEFIXDYYLOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12416 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2[nH]ccc12 C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12416 InChI InChI=1S/C24H17N3O6/c28-17-4-9-3-15(26-12(9)6-18(17)29)22-11-5-16(27-14(11)8-20(31)24(22)33)21-10-1-2-25-13(10)7-19(30)23(21)32/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-12416 InChIKey YMEQFHOQIKHCTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12417 SMILE COc1cc(\C=C\C(=O)OCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C21H28NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12417 InChI InChI=1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/p-1/b6-5+,22-15-/t14-,18-,19+,20-,21+/m1/s1 C21H28NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12417 InChIKey ZXNGTIMPVQJBQY-LUPOLDEESA-M Marvin 26.1 7 2026-09-18 -CPD-12418 SMILE [NH3+]CCc1cc(O)c(O)c(SCC([NH3+])C([O-])=O)c1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-18 -CPD-12418 InChI InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/p+1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-18 -CPD-12418 InChIKey BZYHBWCVRKSWDB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-1242 SMILE OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-1242 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-1242 InChIKey APIQNBNBIICCON-FKMSRSAHSA-N Marvin 26.1 7 2026-09-18 -CPD-12420 SMILE OC[C@H]1O[C@@H](S\C(CCCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H24NO11S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12420 InChI InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/p-1/b19-13-/t12-,14-,15+,16-,18+/m1/s1 C18H24NO11S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12420 InChIKey IEVWTBIZULGLHA-VUPCDYMOSA-M Marvin 26.1 7 2026-09-18 -CPD-12421 SMILE OC[C@H]1O[C@@H](S\C(CC(OC(=O)c2ccccc2)C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H22NO11S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12421 InChI InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/p-1/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1 C18H22NO11S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12421 InChIKey NCAVLZAQUKCVIQ-VRZAYVRFSA-M Marvin 26.1 7 2026-09-18 -CPD-12422 SMILE COc1cc(\C=C\C(=O)OCCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C22H30NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12422 InChI InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/p-1/b7-6+,23-16-/t15-,19-,20+,21-,22+/m1/s1 C22H30NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12422 InChIKey QLYVNSUTQJZDJB-YFERVVOTSA-M Marvin 26.1 7 2026-09-18 -CPD-12423 SMILE COc1cc(\C=C\C(=O)OC(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)C=C)cc(OC)c1O C22H28NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12423 InChI InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/p-1/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1 C22H28NO14S2 -1 Marvin 26.1 7 2026-09-18 -CPD-12423 InChIKey WJTPNROZULSXGJ-JDEQPLKTSA-M Marvin 26.1 7 2026-09-18 -CPD-12424 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12424 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12424 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12425 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12425 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12425 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12426 SMILE CN(C)c1ccc(\C=C\C=O)cc1 C11H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-12426 InChI InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+ C11H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-12426 InChIKey RUKJCCIJLIMGEP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-12427 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12427 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12427 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12428 SMILE [O-]C1=NC(=[NH2+])NC=C1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 -CPD-12428 InChI InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 -CPD-12428 InChIKey XQCZBXHVTFVIFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12429 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-12429 InChI InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4?,5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-12429 InChIKey VRWSVIUPXSFVFZ-AKGZTFGVSA-O Marvin 26.1 7 2026-09-18 -CPD-1243 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-1243 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-1243 InChIKey DLRVVLDZNNYCBX-BTLHAWITSA-N Marvin 26.1 7 2026-09-18 -CPD-12430 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-12430 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-12430 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12435 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-18 -CPD-12435 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-18 -CPD-12435 InChIKey IGSYEZFZPOZFNC-MMGXBETBSA-L Marvin 26.1 7 2026-09-18 -CPD-12439 SMILE OC1O[C@@H](C(OC2O[C@@H]([C@H](OC3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-12439 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-12439 InChIKey OJSLFVXSYWEYPC-CPXHFYNKSA-K Marvin 26.1 7 2026-09-18 -CPD-1244 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-1244 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-1244 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 -CPD-12443 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12443 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12443 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12444 SMILE CC(=C)C1CCC(C(O)C1)C([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12444 InChI InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12444 InChIKey MYINPIFJBYJQKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12445 SMILE CC(=C)C(CCCC([O-])=O)CC([O-])=O C10H14O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12445 InChI InChI=1S/C10H16O4/c1-7(2)8(6-10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)/p-2 C10H14O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12445 InChIKey OOJAVYUZAPJSNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12447 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-12447 InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-12447 InChIKey IOUVKUPGCMBWBT-QNDFHXLGSA-N Marvin 26.1 7 2026-09-18 -CPD-12449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)cc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12449 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12449 InChIKey KGYNXBHEANIYOS-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-12450 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12450 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12450 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-18 -CPD-12451 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12451 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12451 InChIKey BHQCQFFYRZLCQQ-UXWVVXDJSA-M Marvin 26.1 7 2026-09-18 -CPD-12452 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12452 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12452 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-M Marvin 26.1 7 2026-09-18 -CPD-12454 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12454 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12454 InChIKey CHQAJZULNPRMEN-ITIYDSSPSA-I Marvin 26.1 7 2026-09-18 -CPD-12455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C54H90O11P -1 Marvin 26.1 7 2026-09-18 -CPD-12455 InChI InChI=1S/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/p-1/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48-,49-,50-,51+,52+,53+,54-/m0/s1 C54H90O11P -1 Marvin 26.1 7 2026-09-18 -CPD-12455 InChIKey DRFUADABOVAILU-OPGLVZKVSA-M Marvin 26.1 7 2026-09-18 -CPD-12456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C59H98O11P -1 Marvin 26.1 7 2026-09-18 -CPD-12456 InChI InChI=1S/C59H99O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53-64H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H,65,66)/p-1/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-,54-,55-,56+,57+,58+,59-/m0/s1 C59H98O11P -1 Marvin 26.1 7 2026-09-18 -CPD-12456 InChIKey JKMINFBFTJOCQS-DPGYJJBXSA-M Marvin 26.1 7 2026-09-18 -CPD-12457 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -CPD-12457 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -CPD-12457 InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-L Marvin 26.1 7 2026-09-18 -CPD-12459 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12459 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12459 InChIKey NTXGVHCCXVHYCL-GTVVQKTFSA-K Marvin 26.1 7 2026-09-18 -CPD-12460 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12460 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12460 InChIKey WURMRKUXTPWSRM-IKHYFIKWSA-K Marvin 26.1 7 2026-09-18 -CPD-12461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12461 InChI 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26.1 7 2026-09-18 -CPD-12468 InChI InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H C12H8N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-12468 InChIKey ODOFDWDUSSFUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12469 SMILE [NH3+]C1(O)C=CC=CC1O C6H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-12469 InChI InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1 C6H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-12469 InChIKey PWWIBLJDJCLRSC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-12470 SMILE [*][NH2+][C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H]([NH2+][*])C([*])=O)c12)C([*])=O C14H13N3O4S 2 Marvin 26.1 7 2026-09-18 -CPD-12472 SMILE CCOS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12 C15H16N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-12472 InChI InChI=1S/C13H11N2.C2H6O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-2-6-7(3,4)5/h2-9H,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 C15H16N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-12472 InChIKey VOGITCHENSZHDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12475 SMILE 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Marvin 26.1 7 2026-09-18 -CPD-12480 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12481 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-12481 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-12481 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12482 SMILE CN1c2nc(O)n(C)c2C([O-])=NC1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12482 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12482 InChIKey HMLZLHKHNBLLJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12483 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12483 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12483 InChIKey NOFNCLGCUJJPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12484 SMILE 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InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C14H14OS2 0 Marvin 26.1 7 2026-09-18 -CPD-12487 InChIKey VUJONJHZKSZFSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12489 SMILE CN1c2[nH]c([O-])nc2C([O-])=NC1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-12489 InChI InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-12489 InChIKey ODCYDGXXCHTFIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12490 SMILE O=S=Cc1ccccc1 C7H6OS 0 Marvin 26.1 7 2026-09-18 -CPD-12490 InChI InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H C7H6OS 0 Marvin 26.1 7 2026-09-18 -CPD-12490 InChIKey GVIKGYDBKSJYAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12491 SMILE OSCc1ccccc1 C7H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-12491 InChI InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-12491 InChIKey PWRKXLBZLTYQGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12492 SMILE 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26.1 7 2026-09-18 -CPD-12495 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-18 -CPD-12495 InChIKey UJGZOSZMMQGHPD-GTYSVAQVSA-N Marvin 26.1 7 2026-09-18 -CPD-12496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-12496 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-12496 InChIKey PCLHVGYGQYOJEF-YPODHHRNSA-N Marvin 26.1 7 2026-09-18 -CPD-12497 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-18 -CPD-12497 InChI 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InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/p-2/t1-,2-,3+,4+,6+/m0/s1 C6H8O10S -2 Marvin 26.1 7 2026-09-18 -CPD-12518 InChIKey COJBCAMFZDFGFK-VCSGLWQLSA-L Marvin 26.1 7 2026-09-18 -CPD-12520 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)NP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12520 InChI InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12520 InChIKey COFNIXBQVWFHTR-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -CPD-12521 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12521 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12521 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 -CPD-12523 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InChI=1S/C28H44N2O23/c1-5(33)29-9-13(37)11(35)7(3-31)47-26(9)51-20-15(39)17(41)28(53-22(20)24(44)45)50-18-10(30-6(2)34)27(48-8(4-32)12(18)36)52-19-14(38)16(40)25(46)49-21(19)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/p-4/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,25?,26+,27+,28-/m1/s1 C28H40N2O23 -4 Marvin 26.1 7 2026-09-18 -CPD-12583 InChIKey UUIOBSMRTZOIBC-GFDBXWJMSA-J Marvin 26.1 7 2026-09-18 -CPD-12585 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12585 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12585 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-18 -CPD-12586 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-12586 InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ C16H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-12586 InChIKey NWKXNIPBVLQYAB-VDQVFBMKSA-N Marvin 26.1 7 2026-09-18 -CPD-12587 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-18 -CPD-12587 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-18 -CPD-12587 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 -CPD-12588 SMILE CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-12588 InChI InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-12588 InChIKey CIFXLTLZYCPTJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12589 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 -CPD-12589 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16+,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-18 -CPD-12589 InChIKey VJSIXUQLTJCRCS-DFQXCPINSA-G Marvin 26.1 7 2026-09-18 -CPD-12590 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 -CPD-12590 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16?/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-18 -CPD-12590 InChIKey SIAZVTIHOHTZDD-UOCSPZAXSA-I Marvin 26.1 7 2026-09-18 -CPD-12591 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSCC([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-12591 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+ C23H39NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-12591 InChIKey ZVHYBHXYDZELLD-YKBIRWAZSA-N Marvin 26.1 7 2026-09-18 -CPD-12592 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C20H32NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-12592 InChI InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/p-1/b16-10+,17-12+/t19-/m0/s1 C20H32NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-12592 InChIKey XTURYZYJYQRJDO-BNAHBJSTSA-M Marvin 26.1 7 2026-09-18 -CPD-12594 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-18 -CPD-12594 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-18 -CPD-12594 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-18 -CPD-12595 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12595 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-12595 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-18 -CPD-12596 SMILE [C-]#[N+]Cc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12596 InChI InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2 C8H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12596 InChIKey RIWNFZUWWRVGEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12598 SMILE CCCCN=C[O-] C5H10NO -1 Marvin 26.1 7 2026-09-18 -CPD-12598 InChI InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)/p-1 C5H10NO -1 Marvin 26.1 7 2026-09-18 -CPD-12598 InChIKey QQGNLKJAIVSNCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12599 SMILE [C-]#[N+]c1ccc2ccccc2c1 C11H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12599 InChI InChI=1S/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H C11H7N 0 Marvin 26.1 7 2026-09-18 -CPD-12599 InChIKey ZZKQDMRCHFQQCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12600 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-18 -CPD-12600 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-18 -CPD-12600 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -CPD-12601 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12601 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12601 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -CPD-12602 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 -CPD-12602 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-18 -CPD-12602 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12603 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -CPD-12603 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-18 -CPD-12603 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12607 SMILE [NH3+][C@@H](CO)C([O-])=NCC([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12607 InChI InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12607 InChIKey WOUIMBGNEUWXQG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-12608 SMILE [NH3+]C(CCP(O)([O-])=O)C([O-])=O C4H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-12608 InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-12608 InChIKey DDOQBQRIEWHWBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12609 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1=O C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-12609 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-12609 InChIKey JHYXBPPMXZIHKG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -CPD-12610 SMILE O.O.[Mn] MnO2 0 Marvin 26.1 7 2026-09-18 -CPD-12610 InChI InChI=1S/Mn.2H2O/h;2*1H2 MnO2 0 Marvin 26.1 7 2026-09-18 -CPD-12610 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12611 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-12611 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-12611 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-18 -CPD-12612 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-18 -CPD-12612 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-18 -CPD-12612 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-18 -CPD-12613 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-12613 InChI InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-12613 InChIKey CGEVWQFVGBQXOA-WQMGISBJSA-N Marvin 26.1 7 2026-09-18 -CPD-12614 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-12614 InChI InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-12614 InChIKey SSZVJOJPPUPCBF-JARCNSDHSA-N Marvin 26.1 7 2026-09-18 -CPD-12615 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC C42H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-12615 InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-12615 InChIKey VAZQBTJCYODOSV-HZUCFJANSA-N Marvin 26.1 7 2026-09-18 -CPD-12616 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-18 -CPD-12616 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-18 -CPD-12616 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-18 -CPD-12617 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-12617 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-12617 InChIKey MNKGOUOMGDXWPK-YDDLGYPNSA-N Marvin 26.1 7 2026-09-18 -CPD-12618 SMILE ONc1cccc(Cl)c1O C6H6ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-12618 InChI InChI=1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H C6H6ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-12618 InChIKey WVNYAOFZOVIPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12620 SMILE C\C=C/C=C/C\C=C/CCCCCCCc1cccc(O)c1O C21H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-12620 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-12620 InChIKey IYROWZYPEIMDDN-XTUOKWOTSA-N Marvin 26.1 7 2026-09-18 -CPD-12621 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-18 -CPD-12621 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-18 -CPD-12621 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-18 -CPD-12622 SMILE CC\C=C\C=C\C=C/CCCCCCCc1c(O)c(O)ccc1C(C)\C=C\C=C\C=C/CCCCCCCc1cccc(O)c1O C42H58O4 0 Marvin 26.1 7 2026-09-18 -CPD-12622 InChI InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3/b5-4+,7-6+,9-8-,15-12-,21-18+,28-24+ C42H58O4 0 Marvin 26.1 7 2026-09-18 -CPD-12622 InChIKey RIAWVQFBXPMMDD-WDTFGNNBSA-N Marvin 26.1 7 2026-09-18 -CPD-12626 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-18 -CPD-12626 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-18 -CPD-12626 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-18 -CPD-12628 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-12628 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-12628 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 -CPD-12629 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-12629 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-12629 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -CPD-12630 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-12630 InChI InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-12630 InChIKey LVFCLUMIBMHAFL-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -CPD-12632 SMILE C\C=C/C=C/C=C\CCCCCCCCc1cc(cc(O)c1O)C(CCCCCCCc1cccc(O)c1O)\C=C\C=C\C=C/C C42H58O4 0 Marvin 26.1 7 2026-09-18 -CPD-12632 InChI InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+ C42H58O4 0 Marvin 26.1 7 2026-09-18 -CPD-12632 InChIKey RRISDBXWLOLICW-VXLUQKRESA-N Marvin 26.1 7 2026-09-18 -CPD-12634 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 -CPD-12634 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-18 -CPD-12634 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-18 -CPD-12635 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 -CPD-12635 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-18 -CPD-12635 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-18 -CPD-12636 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O C13H13N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-12636 InChI InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1 C13H13N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-12636 InChIKey XNBDZHNCVGUXMR-NUHJPDEHSA-N Marvin 26.1 7 2026-09-18 -CPD-12642 SMILE [O-]C(=O)CC(=O)C[*] C4H4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12643 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-12643 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-12643 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12644 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC C42H80NO9P 0 Marvin 26.1 7 2026-09-18 -CPD-12644 InChI InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/b27-23-/t38-,39?,40?/m1/s1 C42H80NO9P 0 Marvin 26.1 7 2026-09-18 -CPD-12644 InChIKey HZKBHRZARZUXPO-JLBYXMBLSA-N Marvin 26.1 7 2026-09-18 -CPD-12645 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -CPD-12645 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-18 -CPD-12645 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 -CPD-12646 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12646 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12646 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 -CPD-12647 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12647 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12647 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 -CPD-12648 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12648 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12648 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-18 -CPD-12649 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12649 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12649 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-18 -CPD-12650 SMILE Oc1cc(O)c2OC(CC(=O)c2c1)c1cccc(O)c1O C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12650 InChI InChI=1S/C15H12O6/c16-7-4-9-11(18)6-13(21-15(9)12(19)5-7)8-2-1-3-10(17)14(8)20/h1-5,13,16-17,19-20H,6H2 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12650 InChIKey IPJPEHHOBJDDIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12651 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12651 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12651 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-18 -CPD-12652 SMILE CCCCC\C=C/C\C=C/CC#CCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12652 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12652 InChIKey UECZBRRJYAZMDX-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -CPD-12653 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12653 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12- C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12653 InChIKey JIWBIWFOSCKQMA-LTKCOYKYSA-M Marvin 26.1 7 2026-09-18 -CPD-12654 SMILE CC\C=C/C\C=C/C\C=C/CC#CCCCCC([O-])=O C18H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12654 InChI InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12654 InChIKey UXMMIMGEKFYPFK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -CPD-12655 SMILE Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12655 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)11(18)7-14(21)15-12(19)5-10(17)6-13(15)20/h1-6,16-17,19-20H,7H2 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-12655 InChIKey LYBOINSLCFYPDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12656 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c1O C21H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-12656 InChI InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-12656 InChIKey GCEHZSFCBPUADZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 -CPD-12657 SMILE OCC1OC(C(O)C(O)C1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12657 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12657 InChIKey ODBRNZZJSYPIDI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12658 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12658 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m1/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD-12658 InChIKey CVZKYDYRJQYYDJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -CPD-12663 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-18 -CPD-12663 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-18 -CPD-12663 InChIKey GEZJVEGHJRPQEX-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 -CPD-12665 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-18 -CPD-12665 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-18 -CPD-12665 InChIKey CBTFERBMQQAROP-BZNQNGANSA-M Marvin 26.1 7 2026-09-18 -CPD-12667 SMILE CCCCCCCC\C=C/CCCCCCCC=O C18H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12667 InChI InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9- C18H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12667 InChIKey ZENZJGDPWWLORF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-12670 SMILE OCC(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12670 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12670 InChIKey YPKWBIWRQWQACN-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 -CPD-12671 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C=O C5H9ClO4 0 Marvin 26.1 7 2026-09-18 -CPD-12671 InChI InChI=1S/C5H9ClO4/c6-1-3(8)5(10)4(9)2-7/h2-5,8-10H,1H2/t3-,4+,5-/m1/s1 C5H9ClO4 0 Marvin 26.1 7 2026-09-18 -CPD-12671 InChIKey KDUJLBVYFZOEJP-MROZADKFSA-N Marvin 26.1 7 2026-09-18 -CPD-12672 SMILE O[C@H]1[C@@H](O)C(=O)OC1CCl C5H7ClO4 0 Marvin 26.1 7 2026-09-18 -CPD-12672 InChI InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2?,3-,4-/m1/s1 C5H7ClO4 0 Marvin 26.1 7 2026-09-18 -CPD-12672 InChIKey CBQUKTYYJALFIT-FJWSOENFSA-N Marvin 26.1 7 2026-09-18 -CPD-12673 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C([O-])=O C5H8ClO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12673 InChI InChI=1S/C5H9ClO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H8ClO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12673 InChIKey IJQSOCFSKCENOW-BXXZVTAOSA-M Marvin 26.1 7 2026-09-18 -CPD-12674 SMILE C[C@@]12OC(=O)[C@@]1(N=C([O-])[C@@H]2CCCl)[C@@H](O)[C@H]1CCCC=C1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12674 InChI InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12674 InChIKey NGWSFRIPKNWYAO-SHTIJGAHSA-M Marvin 26.1 7 2026-09-18 -CPD-12675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CCCl)C([O-])=O C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-12675 InChI InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t13?,14-,17-,18-,19+,23-/m1/s1 C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-12675 InChIKey JBXARLINRLQPIS-MIZDRFBCSA-H Marvin 26.1 7 2026-09-18 -CPD-12676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 -CPD-12676 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-18 -CPD-12676 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -CPD-12677 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)O[C@@H]1CCl C5H8ClO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12677 InChI InChI=1S/C5H10ClO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H8ClO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12677 InChIKey DGVIESZNPVJDPQ-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 -CPD-12679 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCl C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12679 InChI InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12679 InChIKey CWLUDLDKZXZJCX-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 -CPD-12680 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCl C25H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12680 InChI InChI=1S/C25H39ClN7O17P3S/c1-25(2,20(37)23(38)29-7-5-15(34)28-8-9-54-16(35)4-3-6-26)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,12-14,18-20,24,36-37H,5-11H2,1-2H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b4-3+/t14-,18-,19-,20+,24-/m1/s1 C25H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12680 InChIKey QYWZQBUYPWTPGB-GLTODZKNSA-I Marvin 26.1 7 2026-09-18 -CPD-12681 SMILE O[C@@H]1CC[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12681 InChI InChI=1S/C10H12O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1,3,6,11H,2,4-5H2,(H,13,14)(H,15,16)/p-2/t6-,10-/m0/s1 C10H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-12681 InChIKey MXUSKESWNDDUIC-WKEGUHRASA-L Marvin 26.1 7 2026-09-18 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2026-09-18 -CPD-12685 InChI InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H20NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12685 InChIKey SCJZQKFFYIGMCI-SHTIJGAHSA-M Marvin 26.1 7 2026-09-18 -CPD-12686 SMILE C[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C14H18NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12686 InChI InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/p-1/t8-,9+,10-,13-,14-/m0/s1 C14H18NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12686 InChIKey XSAPVTUEGDPTEC-BTXSVYSASA-M Marvin 26.1 7 2026-09-18 -CPD-12689 SMILE CCC[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C16H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12689 InChI InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/p-1/t10-,11+,12+,15+,16+/m1/s1 C16H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12689 InChIKey UIVOURYCXDWHCU-BFPXCNAZSA-M Marvin 26.1 7 2026-09-18 -CPD-12690 SMILE CCCCCC[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C19H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12690 InChI InChI=1S/C19H29NO4/c1-3-4-5-9-12-14-16(22)20-19(17(23)24-18(14,19)2)15(21)13-10-7-6-8-11-13/h7,10,13-15,21H,3-6,8-9,11-12H2,1-2H3,(H,20,22)/p-1/t13-,14+,15+,18+,19+/m1/s1 C19H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12690 InChIKey KAZLTNBVAYOUNF-MUAMBBPCSA-M Marvin 26.1 7 2026-09-18 -CPD-12692 SMILE OC[C@@H](O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12692 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m1/s1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12692 InChIKey YPFUJZAAZJXMIP-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-12693 SMILE OC[C@H](O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12693 InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1/t3-/m0/s1 C3H7O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12693 InChIKey YPFUJZAAZJXMIP-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-12694 SMILE OCC(=O)CS([O-])(=O)=O C3H5O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12694 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-18 -CPD-12694 InChIKey MZULZEBLIRPPES-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12695 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12695 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-12695 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12696 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12696 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12696 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12699 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-12699 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-12699 InChIKey VMEHOTODTPXCKT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-12700 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-12700 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-12700 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD-12701 SMILE O[C@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-12701 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-12701 InChIKey NNICRUQPODTGRU-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -CPD-12702 SMILE O[C@@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-12702 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-12702 InChIKey NNICRUQPODTGRU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-12703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)ccc1O C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12703 InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12703 InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-12704 SMILE CC(C)CCCCCCCCCCCC(O)C([NH3+])CS([O-])(=O)=O C17H37NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-12704 InChI InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22) C17H37NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-12704 InChIKey XMTQSVIYISYLNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12705 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12705 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12705 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -CPD-12706 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1CF C5H8FO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12706 InChI InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12706 InChIKey LUQFMENCTWEBSQ-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 -CPD-12707 SMILE O[C@H](CF)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8FO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12707 InChI InChI=1S/C5H10FO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5,7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-18 -CPD-12707 InChIKey RGVDXIXIXWVTIL-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 -CPD-12708 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-18 -CPD-12708 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-18 -CPD-12708 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12709 SMILE [O-]C(=O)CF C2H2FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12709 InChI InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12709 InChIKey QEWYKACRFQMRMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12710 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -CPD-12710 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-18 -CPD-12710 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -CPD-12711 SMILE Nc1ccc(O)c(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-12711 InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-12711 InChIKey KBOPZPXVLCULAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12712 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]1O C10H14FN6O6S 1 Marvin 26.1 7 2026-09-18 -CPD-12712 InChI InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/p+1/t5-,6+,9-,10-/m1/s1 C10H14FN6O6S 1 Marvin 26.1 7 2026-09-18 -CPD-12712 InChIKey LTBCQBSAWAZBDF-MLTZYSBQSA-O Marvin 26.1 7 2026-09-18 -CPD-12713 SMILE CC(=O)CF C3H5FO 0 Marvin 26.1 7 2026-09-18 -CPD-12713 InChI InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3 C3H5FO 0 Marvin 26.1 7 2026-09-18 -CPD-12713 InChIKey MSWVMWGCNZQPIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12714 SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCCF C18H32FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12714 InChI InChI=1S/C18H33FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)/p-1/b2-1- C18H32FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12714 InChIKey XZCKFYWUUUBKNC-UPHRSURJSA-M Marvin 26.1 7 2026-09-18 -CPD-12715 SMILE [O-]C(=O)\C=C/C=C/C(=O)C([O-])=O C7H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-12715 InChI InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2- C7H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-12715 InChIKey WCKGDNDMGBXASH-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 -CPD-12716 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12716 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12716 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 -CPD-12719 SMILE [NH3+]CCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -CPD-12719 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7?,8?,9-,11?,12?,13-,14+,15+,16-/m1/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-18 -CPD-12719 InChIKey AJUBASUIRHJEOK-CIIIZEHESA-O Marvin 26.1 7 2026-09-18 -CPD-12720 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C2C(N1)C([O-])=NCC2O C31H58N12O10 0 Marvin 26.1 7 2026-09-18 -CPD-12720 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,29-/m1/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-18 -CPD-12720 InChIKey WUJTXMVGXDQPNN-MCIZGYCYSA-N Marvin 26.1 7 2026-09-18 -CPD-12721 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-18 -CPD-12721 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,28-/m1/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-18 -CPD-12721 InChIKey DLWGZGTWTREZQM-RMZZIURSSA-O Marvin 26.1 7 2026-09-18 -CPD-12724 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12724 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12724 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12725 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12725 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12725 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-18 -CPD-12726 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12726 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12726 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12727 SMILE COc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12727 InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12727 InChIKey XLTFNNCXVBYBSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12728 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12728 InChI InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-2/t15-,16-,17+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-18 -CPD-12728 InChIKey LNOHXHDWGCMVCO-NTKSAMNMSA-L Marvin 26.1 7 2026-09-18 -CPD-12729 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-18 -CPD-12729 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-18 -CPD-12729 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-18 -CPD-12733 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-12733 InChI InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-12733 InChIKey OVVGHDNPYGTYIT-BNXXONSGSA-N Marvin 26.1 7 2026-09-18 -CPD-12734 SMILE COc1c([O-])cc2OC(=CC(=O)c2c1O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12734 InChI InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12734 InChIKey LKOJGSWUMISDOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12738 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12738 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12738 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-18 -CPD-12739 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12739 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-12739 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-18 -CPD-12740 SMILE [NH3+][C@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12740 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12740 InChIKey VHVGNTVUSQUXPS-SFYZADRCSA-N Marvin 26.1 7 2026-09-18 -CPD-12741 SMILE [NH3+][C@H]([C@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12741 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12741 InChIKey VHVGNTVUSQUXPS-HTQZYQBOSA-N Marvin 26.1 7 2026-09-18 -CPD-12745 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12745 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12745 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-18 -CPD-12746 SMILE CC(CCO)CCC1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C C20H38O2 0 Marvin 26.1 7 2026-09-18 -CPD-12746 InChI InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1 C20H38O2 0 Marvin 26.1 7 2026-09-18 -CPD-12746 InChIKey MCHQEVJMCLOQAZ-YXAMPDCWSA-N Marvin 26.1 7 2026-09-18 -CPD-12748 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12748 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12748 InChIKey IGGWKHQYMAJOHK-NKBYQBPKSA-N Marvin 26.1 7 2026-09-18 -CPD-12749 SMILE CCCCCCCCC(C)O C10H22O 0 Marvin 26.1 7 2026-09-18 -CPD-12749 InChI InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 C10H22O 0 Marvin 26.1 7 2026-09-18 -CPD-12749 InChIKey ACUZDYFTRHEKOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12750 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12750 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12750 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-18 -CPD-12751 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12751 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-12751 InChIKey IGGWKHQYMAJOHK-DBYSVDLZSA-N Marvin 26.1 7 2026-09-18 -CPD-12753 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C25H40NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-12753 InChI InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/p-1/b20-12+,21-14+,22-16+/t24-/m0/s1 C25H40NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-12753 InChIKey PKFBJSDMCRJYDC-GEZSXCAASA-M Marvin 26.1 7 2026-09-18 -CPD-12754 SMILE [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 C6H4NO6P -2 Marvin 26.1 7 2026-09-18 -CPD-12754 InChI InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2 C6H4NO6P -2 Marvin 26.1 7 2026-09-18 -CPD-12754 InChIKey XZKIHKMTEMTJQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12755 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InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12777 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-18 -CPD-12779 SMILE CCCCCCC[C@@H](O)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12779 InChI InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12779 InChIKey FYSSBMZUBSBFJL-SECBINFHSA-M Marvin 26.1 7 2026-09-18 -CPD-12780 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C115H184O59P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12780 InChI InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 C115H184O59P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12780 InChIKey XLCWVZZEIFORCS-UYKHHSJGSA-J Marvin 26.1 7 2026-09-18 -CPD-12781 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C87H139O34P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12781 InChI InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 C87H139O34P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12781 InChIKey BBTPYXSUGHNSLQ-JNXKOXNNSA-K Marvin 26.1 7 2026-09-18 -CPD-12782 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C89H141O35P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12782 InChI InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1 C89H141O35P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12782 InChIKey WXHLSPDGJCEEES-FXCCJKEVSA-K Marvin 26.1 7 2026-09-18 -CPD-12783 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C90H140O36P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12783 InChI InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 C90H140O36P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12783 InChIKey BHLBWEATDCEZKJ-TXKHAFJHSA-J Marvin 26.1 7 2026-09-18 -CPD-12784 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12784 InChI InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12784 InChIKey KLZCREFEFYCDEX-WNEDXFQQSA-K Marvin 26.1 7 2026-09-18 -CPD-12785 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C91H147O38P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12785 InChI InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/p-3/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1 C91H147O38P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12785 InChIKey VXAMHCGLLLDONZ-QYKKZAPKSA-K Marvin 26.1 7 2026-09-18 -CPD-12786 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C97H157O42P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12786 InChI InChI=1S/C97H160O42P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-126-140(120,121)139-141(122,123)138-96-83(116)77(110)85(65(47-100)130-96)133-95-84(117)86(72(105)64(46-99)128-95)134-97-88(76(109)69(102)63(45-98)129-97)136-94-82(115)78(111)87(89(137-94)90(118)119)135-93-81(114)75(108)71(104)67(132-93)50-125-92-80(113)74(107)70(103)66(131-92)49-124-91-79(112)73(106)68(101)62(13)127-91/h14,26,28,30,32,34,36,38,40,42,44,62-89,91-117H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,118,119)(H,120,121)(H,122,123)/p-3/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,91+,92+,93+,94+,95-,96+,97+/m0/s1 C97H157O42P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12786 InChIKey ZYAVUDWTGZDSHW-XYKKTBAXSA-K Marvin 26.1 7 2026-09-18 -CPD-12787 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C99H159O43P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12787 InChI InChI=1S/C99H162O43P2/c1-15-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)48-129-143(122,123)142-144(124,125)141-98-85(118)79(112)87(66(47-101)132-98)136-97-86(119)88(74(107)65(46-100)131-97)137-99-90(78(111)73(106)67(135-99)49-126-64(14)102)139-96-84(117)80(113)89(91(140-96)92(120)121)138-95-83(116)77(110)72(105)69(134-95)51-128-94-82(115)76(109)71(104)68(133-94)50-127-93-81(114)75(108)70(103)63(13)130-93/h15,27,29,31,33,35,37,39,41,43,45,63,65-91,93-101,103-119H,16-26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,120,121)(H,122,123)(H,124,125)/p-3/b52-15-,53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41+,61-43+,62-45+/t63-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,93+,94+,95+,96+,97-,98+,99+/m0/s1 C99H159O43P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12787 InChIKey NLXOUANNXGTQKI-QXPRXVCNSA-K Marvin 26.1 7 2026-09-18 -CPD-12788 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C101H161O44P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12788 InChI InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 C101H161O44P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12788 InChIKey OTFBINXSWLCQRM-APXDDPKCSA-K Marvin 26.1 7 2026-09-18 -CPD-12789 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-12789 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-12789 InChIKey QIGJYVCQYDKYDW-VXSGSMIHSA-N Marvin 26.1 7 2026-09-18 -CPD-12790 SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-18 -CPD-12790 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15?,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-18 -CPD-12790 InChIKey VKSIIEJIUCAGDU-ASRZPUDGSA-M Marvin 26.1 7 2026-09-18 -CPD-12792 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -CPD-12792 InChI InChI=1S/C29H23ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H4-,33,34,35,36,37,40,41,42,43,44,45,46,47,48)/q-1/p-3 C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -CPD-12792 InChIKey HGCKUBCDMMZCEL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-12794 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -CPD-12794 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-18 -CPD-12794 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-12795 SMILE Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)cc1S([O-])(=O)=O C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-18 -CPD-12795 InChI InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34)/p-2 C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-18 -CPD-12795 InChIKey MCBQTZHBHPEKHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12796 SMILE CCN1\C(Sc2cc(ccc12)S([O-])(=O)=O)=N/N=C1\Sc2cc(ccc2N1CC)S([O-])(=O)=O C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-18 -CPD-12796 InChI InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/b19-17-,20-18+ C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-18 -CPD-12796 InChIKey ZTOJFFHGPLIVKC-YAFCTCPESA-L Marvin 26.1 7 2026-09-18 -CPD-12797 SMILE COc1cccc(OC)c1O C8H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-12797 InChI InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 C8H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-12797 InChIKey KLIDCXVFHGNTTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12798 SMILE COc1ccc(CO)cc1OC C9H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-12798 InChI InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 C9H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-12798 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12799 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 -CPD-12799 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 -CPD-12799 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12800 SMILE OCl ClHO 0 Marvin 26.1 7 2026-09-18 -CPD-12800 InChI InChI=1S/ClHO/c1-2/h2H ClHO 0 Marvin 26.1 7 2026-09-18 -CPD-12800 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12803 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O C36H56O12 0 Marvin 26.1 7 2026-09-18 -CPD-12803 InChI InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 C36H56O12 0 Marvin 26.1 7 2026-09-18 -CPD-12803 InChIKey KXTYBXCEQOANSX-WYKQKOHHSA-N Marvin 26.1 7 2026-09-18 -CPD-12804 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)C(C)C C32H52O9 0 Marvin 26.1 7 2026-09-18 -CPD-12804 InChI InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1 C32H52O9 0 Marvin 26.1 7 2026-09-18 -CPD-12804 InChIKey FEQSXXYJWMCXJX-FMYGVZKHSA-N Marvin 26.1 7 2026-09-18 -CPD-12805 SMILE CC(C)C1=C2CC[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-12805 InChI InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-12805 InChIKey PZSFDLBSQBBRAM-GZRFBZBPSA-N Marvin 26.1 7 2026-09-18 -CPD-12806 SMILE CCOP(=S)(OCC)SCSC(C)(C)C C9H21O2PS3 0 Marvin 26.1 7 2026-09-18 -CPD-12806 InChI InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 C9H21O2PS3 0 Marvin 26.1 7 2026-09-18 -CPD-12806 InChIKey XLNZEKHULJKQBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12808 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12808 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12808 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12809 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5nc(cc6c(C=C)c(C)c(cc1n2)n6[Fe](SC[C@H](NC([*])=O)C(=O)N[*])n34)c(C)c5C=C C38H35FeN6O6S -2 Marvin 26.1 7 2026-09-18 -CPD-1281 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 -CPD-1281 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-18 -CPD-1281 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-18 -CPD-12810 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-12810 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-12810 InChIKey FBPFZTCFMRRESA-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-12811 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-12811 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-12811 InChIKey FBPFZTCFMRRESA-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 -CPD-12812 SMILE Cc1cc(cc(C)c1N)-c1cc(C)c(N)c(C)c1 C16H20N2 0 Marvin 26.1 7 2026-09-18 -CPD-12812 InChI InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3 C16H20N2 0 Marvin 26.1 7 2026-09-18 -CPD-12812 InChIKey UAIUNKRWKOVEES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12814 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCCCC C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12814 InChI InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/t40-,41-,45-,46-,47-/m1/s1 C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12814 InChIKey PDCWLWQTNQCGRI-IGIWICMZSA-K Marvin 26.1 7 2026-09-18 -CPD-12815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12815 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12815 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-18 -CPD-12816 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-12816 InChI InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/t38-,39+/m1/s1 C42H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-12816 InChIKey TZCPCKNHXULUIY-RGULYWFUSA-M Marvin 26.1 7 2026-09-18 -CPD-12817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-12817 InChI InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1 C38H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-12817 InChIKey KLFKZIQAIPDJCW-GPOMZPHUSA-M Marvin 26.1 7 2026-09-18 -CPD-12818 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC C41H82NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-12818 InChI InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 C41H82NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-12818 InChIKey LVNGJLRDBYCPGB-LDLOPFEMSA-N Marvin 26.1 7 2026-09-18 -CPD-12819 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C37H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-12819 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 C37H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-12819 InChIKey SLKDGVPOSSLUAI-PGUFJCEWSA-N Marvin 26.1 7 2026-09-18 -CPD-1282 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 -CPD-1282 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-18 -CPD-1282 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-18 -CPD-12820 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12820 InChI InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/t39-,40+/m0/s1 C42H81O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12820 InChIKey UZNYMWWMHBZMLI-IOLBBIBUSA-K Marvin 26.1 7 2026-09-18 -CPD-12821 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12821 InChI InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1 C38H73O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12821 InChIKey ONJBJMDJKLHMEK-MPQUPPDSSA-K Marvin 26.1 7 2026-09-18 -CPD-12822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC C42H82O10P -1 Marvin 26.1 7 2026-09-18 -CPD-12822 InChI InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/p-1/t39-,40+/m0/s1 C42H82O10P -1 Marvin 26.1 7 2026-09-18 -CPD-12822 InChIKey FVJZSBGHRPJMMA-IOLBBIBUSA-M Marvin 26.1 7 2026-09-18 -CPD-12824 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C73H140O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12824 InChI InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t68-,69-/m1/s1 C73H140O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12824 InChIKey GRTNLBQYBYZCCM-ULKDXPJMSA-L Marvin 26.1 7 2026-09-18 -CPD-12825 SMILE OC[C@@H](O)[C@H](O)CO C4H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-12825 InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 C4H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-12825 InChIKey UNXHWFMMPAWVPI-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -CPD-12826 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12826 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12826 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -CPD-12829 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-12829 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-12829 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -CPD-1283 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H173N2O21P -4 Marvin 26.1 7 2026-09-18 -CPD-1283 InChI InChI=1S/C93H177N2O21P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-83(102)111-78(64-56-48-40-31-26-28-35-43-51-59-73(5)6)69-82(101)95-86-90(114-84(103)67-76(98)63-55-47-39-33-36-44-52-60-74(7)8)88(105)79(70-96)112-92(86)110-71-80-89(106)91(115-85(104)68-77(99)62-54-46-38-29-23-20-18-16-14-12-10-2)87(93(113-80)116-117(107,108)109)94-81(100)66-75(97)61-53-45-37-30-25-27-34-42-50-58-72(3)4/h72-80,86-93,96-99,105-106H,9-71H2,1-8H3,(H,94,100)(H,95,101)(H2,107,108,109)/p-4/t75-,76-,77-,78-,79-,80-,86-,87-,88-,89-,90-,91-,92-,93-/m1/s1 C93H173N2O21P -4 Marvin 26.1 7 2026-09-18 -CPD-1283 InChIKey MXVLGIFGGBMKJR-BNZJNQGHSA-J Marvin 26.1 7 2026-09-18 -CPD-12830 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c2ccccc2c1O C30H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-12830 InChI InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-12830 InChIKey AEFNZGGBWOQYID-KQPZCCJBSA-N Marvin 26.1 7 2026-09-18 -CPD-12831 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C31H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12831 InChI InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12831 InChIKey BUFJIHPUGZHTHL-NKFFZRIASA-N Marvin 26.1 7 2026-09-18 -CPD-12835 SMILE Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD-12835 InChI InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 C13H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD-12835 InChIKey GTQKOJVFDJDUGN-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -CPD-12836 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 -CPD-12836 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 -CPD-12836 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12837 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-18 -CPD-12837 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-18 -CPD-12837 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12838 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -CPD-12838 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-18 -CPD-12838 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-12839 SMILE CCCCCCCC1=C(O)C(O)c2ccccc2N1 C16H23NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12839 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,15,17-19H,2-6,11H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12839 InChIKey SLKICHKRVPGLCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12840 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12840 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12840 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12841 SMILE OC1Nc2ccccc2C(O)=C1 C9H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12841 InChI InChI=1S/C9H9NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5,9-12H C9H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-12841 InChIKey RJINPVKBEQSXIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12842 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12842 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-12842 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12843 SMILE [O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H18FN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-12843 InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) C17H18FN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-12843 InChIKey MYSWGUAQZAJSOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12845 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 -CPD-12845 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-18 -CPD-12845 InChIKey YNAFMBLTFSPCAE-RVJKEIMSSA-O Marvin 26.1 7 2026-09-18 -CPD-12846 SMILE CC\C=C/CCOC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-12846 InChI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-12846 InChIKey NPFVOOAXDOBMCE-PLNGDYQASA-N Marvin 26.1 7 2026-09-18 -CPD-12847 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12847 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-12847 InChIKey YNCMLFHHXWETLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12848 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 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26.1 7 2026-09-18 -CPD-12852 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-12852 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-12852 InChIKey KLZWTHGLLDRKHD-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 -CPD-12853 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-12853 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-12853 InChIKey QJVMEAZHJKXWJD-HESBYNJASA-N Marvin 26.1 7 2026-09-18 -CPD-12855 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12855 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12855 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-18 -CPD-12856 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12856 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12856 InChIKey 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CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-12865 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-12865 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 -CPD-12866 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12866 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12866 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-18 -CPD-12867 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12867 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12867 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-18 -CPD-12868 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-18 -CPD-12868 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-18 -CPD-12868 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-18 -CPD-12869 SMILE C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O C14H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12869 InChI InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C14H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-12869 InChIKey WBQUROCKWAJPFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12871 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-12871 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-12871 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-18 -CPD-12872 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12872 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12872 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12873 SMILE c1ccc2nc3ccccc3nc2c1 C12H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-12873 InChI InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-12873 InChIKey PCNDJXKNXGMECE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12874 SMILE [O-]C(=O)c1cccc2Nc3ccccc3Nc12 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12874 InChI InChI=1S/C13H10N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7,14-15H,(H,16,17)/p-1 C13H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12874 InChIKey RWCXEOMFBZOODX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12875 SMILE CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1CO C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-12875 InChI InChI=1S/C15H26O/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-16/h6,12-13,16H,5,7-10H2,1-4H3/t12-,13?,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-12875 InChIKey HMWSKUKBAWWOJL-RMTCENKZSA-N Marvin 26.1 7 2026-09-18 -CPD-12877 SMILE C[C@@H](CCO)CCC=C(C)C C10H20O 0 Marvin 26.1 7 2026-09-18 -CPD-12877 InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1 C10H20O 0 Marvin 26.1 7 2026-09-18 -CPD-12877 InChIKey QMVPMAAFGQKVCJ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-12879 SMILE CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-12879 InChI InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-12879 InChIKey COGPRPSWSKLKTF-GBJTYRQASA-N Marvin 26.1 7 2026-09-18 -CPD-12880 SMILE CC(C)[C@H]1CC[C@H](C)C2=CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12880 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12880 InChIKey JUQGWBAOQUBVFP-GZBFAFLISA-N Marvin 26.1 7 2026-09-18 -CPD-12881 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12881 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12881 InChIKey WRHGORWNJGOVQY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -CPD-12884 SMILE C[C@@H]1CC(O)C=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-12884 InChI InChI=1S/C15H24O/c1-10(2)13-5-6-15(9-13)11(3)7-14(16)8-12(15)4/h7,12-14,16H,1,5-6,8-9H2,2-4H3/t12-,13-,14?,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-12884 InChIKey QRPWLSKPROEDAH-QKGHYUKFSA-N Marvin 26.1 7 2026-09-18 -CPD-12885 SMILE C[C@H](CCC=C(C)C)CC=O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-12885 InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-12885 InChIKey NEHNMFOYXAPHSD-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-12888 SMILE C[C@H]1CCC2=C(C)CC[C@H](CC12)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12888 InChI InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15?/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-12888 InChIKey YHAJBLWYOIUHHM-IKCIUXDWSA-N Marvin 26.1 7 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InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12896 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 -CPD-12897 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12897 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12897 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-12898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=O C18H30O 0 Marvin 26.1 7 2026-09-18 -CPD-12898 InChI InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ C18H30O 0 Marvin 26.1 7 2026-09-18 -CPD-12898 InChIKey LTUMRKDLVGQMJU-IUBLYSDUSA-N Marvin 26.1 7 2026-09-18 -CPD-12901 SMILE CC(C)=CCC\C(C)=C\CCC(C)=O C13H22O 0 Marvin 26.1 7 2026-09-18 -CPD-12901 InChI InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ C13H22O 0 Marvin 26.1 7 2026-09-18 -CPD-12901 InChIKey HNZUNIKWNYHEJJ-FMIVXFBMSA-N Marvin 26.1 7 2026-09-18 -CPD-12902 SMILE CC(C)=CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12902 InChI InChI=1S/C28H46N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h6,14-15,17,21-23,27,38-39H,5,7-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12902 InChIKey BEYYLHUMFMWPLH-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -CPD-12903 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-18 -CPD-12903 InChI InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-18 -CPD-12903 InChIKey AZXYYZACAOTCLK-KZEXERDDSA-G Marvin 26.1 7 2026-09-18 -CPD-12904 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12904 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12904 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-18 -CPD-12905 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12905 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12905 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 -CPD-12906 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12906 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-12906 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -CPD-12907 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12907 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12907 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 -CPD-12908 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-12908 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-12908 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-18 -CPD-12909 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12909 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12909 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-18 -CPD-12910 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-12910 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-12910 InChIKey XFPWUGLDJACLNZ-GZTYTQPTSA-N Marvin 26.1 7 2026-09-18 -CPD-12911 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12911 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12911 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 -CPD-12912 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12912 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-12912 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-18 -CPD-12914 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12914 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12914 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-18 -CPD-12915 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12915 InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12915 InChIKey XHRPJMCAEXVFFM-KADTVRCUSA-N Marvin 26.1 7 2026-09-18 -CPD-12916 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12916 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-12916 InChIKey UTTLWQMTEWKFNX-XWLPYIGKSA-N Marvin 26.1 7 2026-09-18 -CPD-12917 SMILE 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2026-09-18 -CPD-12923 InChI InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-12923 InChIKey TWNIBLMWSKIRAT-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -CPD-12924 SMILE O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-12924 InChI InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5?,6?/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-12924 InChIKey ZHMWOVGZCINIHW-SPHYCDKFSA-N Marvin 26.1 7 2026-09-18 -CPD-12925 SMILE OC1=CNC(=O)C(=O)[N-]1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12925 InChI InChI=1S/C4H4N2O3/c7-2-1-5-3(8)4(9)6-2/h1H,(H3,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12925 InChIKey CYYHJYKSHDLDAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12927 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-12927 InChI InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,17,19,21-26,30H,6,8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-12927 InChIKey KOEJZCDRYVVSCX-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 -CPD-12928 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12928 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12928 InChIKey BWHPOOZLIGPHHL-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 -CPD-12929 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-12929 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-12929 InChIKey LHHHZZHKUVLCJI-IINKENNYSA-N Marvin 26.1 7 2026-09-18 -CPD-12930 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12930 InChI InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12930 InChIKey UGJYMKZYSUMAKJ-ZGMBEONKSA-M Marvin 26.1 7 2026-09-18 -CPD-12932 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-18 -CPD-12932 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-18 -CPD-12932 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-18 -CPD-12934 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 -CPD-12934 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 -CPD-12934 InChIKey BSBSCJRAEMDCHC-FTERDKBNSA-N Marvin 26.1 7 2026-09-18 -CPD-12935 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12935 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12935 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-18 -CPD-12936 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C35H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12936 InChI InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+ C35H46O 0 Marvin 26.1 7 2026-09-18 -CPD-12936 InChIKey QPKNTQUMMSIKLQ-YMWARTTESA-N Marvin 26.1 7 2026-09-18 -CPD-12937 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C35H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12937 InChI InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/p-1/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+ C35H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-12937 InChIKey AWXQRWPOQLJGPZ-MTXADBHRSA-M Marvin 26.1 7 2026-09-18 -CPD-12938 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-12938 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-12938 InChIKey AVMSKCRHMKXYOO-JNVIWZAMSA-N Marvin 26.1 7 2026-09-18 -CPD-12940 SMILE CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O C19H16O6 0 Marvin 26.1 7 2026-09-18 -CPD-12940 InChI 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NUNHABHZPAHWOU-DXBBTUNJSA-O Marvin 26.1 7 2026-09-18 -CPD-12946 SMILE Cc1cc(O)c2C3=C([C@H](O)Cc2c1)C(=O)c1c(O[*])cccc1C3=O C19H13O5 0 Marvin 26.1 7 2026-09-18 -CPD-12947 SMILE C[C@]1(O)CC(=O)[C@]2(O[*])C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)c([*])ccc1C3=O C19H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-12948 SMILE COc1cccc2C(=O)C3=C([C@@H](O)[C@H](O)c4cc(CO)cc(O)c34)C(=O)c12 C20H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-12948 InChI InChI=1S/C20H16O7/c1-27-12-4-2-3-9-14(12)19(25)16-15(17(9)23)13-10(18(24)20(16)26)5-8(7-21)6-11(13)22/h2-6,18,20-22,24,26H,7H2,1H3/t18-,20-/m1/s1 C20H16O7 0 Marvin 26.1 7 2026-09-18 -CPD-12948 InChIKey ZJSLMQLVFYXGOW-UYAOXDASSA-N Marvin 26.1 7 2026-09-18 -CPD-12949 SMILE C[C@]1(O)CC(=O)[C@@H]2c3cc4cccc(O)c4c(O)c3C(=O)C[C@]2(O)C1 C19H18O6 0 Marvin 26.1 7 2026-09-18 -CPD-12949 InChI InChI=1S/C19H18O6/c1-18(24)6-13(22)16-10-5-9-3-2-4-11(20)14(9)17(23)15(10)12(21)7-19(16,25)8-18/h2-5,16,20,23-25H,6-8H2,1H3/t16-,18-,19-/m0/s1 C19H18O6 0 Marvin 26.1 7 2026-09-18 -CPD-12949 InChIKey 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InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-18 -CPD-12966 InChIKey LRWRQTMTYVZKQW-WWDNQWNISA-P Marvin 26.1 7 2026-09-18 -CPD-12967 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-18 -CPD-12967 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)41(62-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(55)60-32)61-34-21-44(10,63-29(9)49)40(54)28(8)59-34/h22-28,30-34,36-41,43,51-54,56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40+,41-,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-18 -CPD-12967 InChIKey NUUJSKZDERPQHB-WOEOKSAPSA-P Marvin 26.1 7 2026-09-18 -CPD-12968 SMILE OCC(O)P(O)([O-])=O C2H6O5P -1 Marvin 26.1 7 2026-09-18 -CPD-12968 InChI InChI=1S/C2H7O5P/c3-1-2(4)8(5,6)7/h2-4H,1H2,(H2,5,6,7)/p-1 C2H6O5P -1 Marvin 26.1 7 2026-09-18 -CPD-12968 InChIKey JDBGBZHVBYODFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12969 SMILE OC(COP([O-])([O-])=O)P(O)([O-])=O C2H5O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12969 InChI InChI=1S/C2H8O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)/p-3 C2H5O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-12969 InChIKey UCAULRBMUYBLIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-12970 SMILE [O-]P([O-])(=O)OCC(=O)P([O-])([O-])=O C2H2O8P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12970 InChI InChI=1S/C2H6O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h1H2,(H2,4,5,6)(H2,7,8,9)/p-4 C2H2O8P2 -4 Marvin 26.1 7 2026-09-18 -CPD-12970 InChIKey NXRMEXANZIDLKA-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-12971 SMILE [NH3+]C(COP([O-])([O-])=O)P(O)([O-])=O C2H7NO7P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12971 InChI InChI=1S/C2H9NO7P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2H,1,3H2,(H2,4,5,6)(H2,7,8,9)/p-2 C2H7NO7P2 -2 Marvin 26.1 7 2026-09-18 -CPD-12971 InChIKey AJBXZWTWPNKINS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12972 SMILE CC(C)C[C@H]([NH3+])C([O-])=NC(=C)P(O)([O-])=O C8H16N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-12972 InChI InChI=1S/C8H17N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/p-1/t7-/m0/s1 C8H16N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-12972 InChIKey SYMOEISBFNBXFQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-12973 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=NC(=C)P(O)([O-])=O C10H18N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-12973 InChI InChI=1S/C10H20N3O5P/c1-6(2)4-8(13-9(14)5-11)10(15)12-7(3)19(16,17)18/h6,8H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H2,16,17,18)/p-2/t8-/m0/s1 C10H18N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-12973 InChIKey JNCOZOLNZNSFRQ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 -CPD-12974 SMILE COP([O-])(=O)C(=C)N=C([O-])[C@H](CC(C)C)N=C([O-])C[NH3+] C11H20N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-12974 InChI InChI=1S/C11H22N3O5P/c1-7(2)5-9(14-10(15)6-12)11(16)13-8(3)20(17,18)19-4/h7,9H,3,5-6,12H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m0/s1 C11H20N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-12974 InChIKey AEMANCFFPKYKRB-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -CPD-12975 SMILE CCC(=O)CC(=O)CC C7H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12975 InChI InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12975 InChIKey DGCTVLNZTFDPDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12976 SMILE CCCCC(=O)CC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-12976 InChI InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3 C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-12976 InChIKey GJYXGIIWJFZCLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12977 SMILE CC(=O)C1CCCCC1=O C8H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12977 InChI InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 C8H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-12977 InChIKey OEKATORRSPXJHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-12980 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)[C@@H](O[*])O1 C7H9O6 0 Marvin 26.1 7 2026-09-18 -CPD-12981 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12982 SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12983 SMILE CC1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C([O-])=O C9H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-12983 InChI InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9?/m1/s1 C9H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-12983 InChIKey QVVFNJUJKXWFAU-NIUNHYIHSA-M Marvin 26.1 7 2026-09-18 -CPD-12984 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C12H14O13 -2 Marvin 26.1 7 2026-09-18 -CPD-12985 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -CPD-12987 SMILE [NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12987 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-12987 InChIKey XBTXTLKLSHACSS-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -CPD-12988 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12988 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12988 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-12990 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12990 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-12990 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-18 -CPD-12991 SMILE [NH3+][C@@H](CC(=O)NC([*])C([O-])=O)C([O-])=O C6H8N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-12992 SMILE [NH3+]C(CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12992 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-12992 InChIKey CKLJMWTZIZZHCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12993 SMILE COCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12993 InChI InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-12993 InChIKey RMIODHQZRUFFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-12994 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C39H42N11O18 -9 Marvin 26.1 7 2026-09-18 -CPD-12994 InChI InChI=1S/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,43H,5-16H2,(H16,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-9/t19-,20-,21-,22-,23-,24-/m0/s1 C39H42N11O18 -9 Marvin 26.1 7 2026-09-18 -CPD-12994 InChIKey SSDANMVTDHRHQX-BTNSXGMBSA-E Marvin 26.1 7 2026-09-18 -CPD-12995 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C34H37N10O15 -7 Marvin 26.1 7 2026-09-18 -CPD-12995 InChI InChI=1S/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,38H,5-14H2,(H14,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-7/t17-,18-,19-,20-,21-/m0/s1 C34H37N10O15 -7 Marvin 26.1 7 2026-09-18 -CPD-12995 InChIKey RLRAWWQYOGMGMX-SXYSDOLCSA-G Marvin 26.1 7 2026-09-18 -CPD-12996 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-12996 InChI InChI=1S/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H11,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-12996 InChIKey FVGIEKMTFWMVPV-XWSJACJDSA-I Marvin 26.1 7 2026-09-18 -CPD-12997 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C35H37N10O15 -7 Marvin 26.1 7 2026-09-18 -CPD-12997 InChI InChI=1S/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H13,36,37,38,39,40,41,42,43,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p-7/t18-,19+,20+,21+,22+/m1/s1 C35H37N10O15 -7 Marvin 26.1 7 2026-09-18 -CPD-12997 InChIKey LGPAQIAMUVEZPR-FXTUREPZSA-G Marvin 26.1 7 2026-09-18 -CPD-12998 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C40H42N11O18 -9 Marvin 26.1 7 2026-09-18 -CPD-12998 InChI InChI=1S/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H15,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t20-,21+,22+,23+,24+,25+/m1/s1 C40H42N11O18 -9 Marvin 26.1 7 2026-09-18 -CPD-12998 InChIKey JVMSKVGCKXWLDT-RFXJPFPRSA-E Marvin 26.1 7 2026-09-18 -CPD-13 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-13 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-13 InChIKey QSUILVWOWLUOEU-GOVZDWNOSA-M Marvin 26.1 7 2026-09-18 -CPD-13001 SMILE CCC1=C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O8 2 Marvin 26.1 7 2026-09-18 -CPD-13001 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H58N4O8 2 Marvin 26.1 7 2026-09-18 -CPD-13001 InChIKey FFRFGVHNKJYNOV-DOVUUNBWSA-P Marvin 26.1 7 2026-09-18 -CPD-13003 SMILE CCCCCCC\C=C\C=O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-13003 InChI InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-13003 InChIKey MMFCJPPRCYDLLZ-CMDGGOBGSA-N Marvin 26.1 7 2026-09-18 -CPD-13004 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -CPD-13004 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-18 -CPD-13004 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-18 -CPD-13005 SMILE OC[C@H]1O[C@@H]([*])[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](OS([O-])(=O)=O)[C@H]1O C24H36O31S4 -4 Marvin 26.1 7 2026-09-18 -CPD-13006 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1ccccc1 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13006 InChI InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13006 InChIKey HDEIGSIJUBUHSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-13008 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C([O-])=O C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 -CPD-13008 InChI InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1 C15H13I2NO4 0 Marvin 26.1 7 2026-09-18 -CPD-13008 InChIKey LROTZSUGDZPWDN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-13009 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-18 -CPD-13009 InChI InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-18 -CPD-13009 InChIKey SXQVOFSDWXYIRP-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-1301 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-1301 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-1301 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-18 -CPD-13010 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-18 -CPD-13010 InChI InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-18 -CPD-13010 InChIKey RUIUIJSMLKJUDC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-13013 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-18 -CPD-13013 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-18 -CPD-13013 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-18 -CPD-13014 SMILE CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC C15H26O6 0 Marvin 26.1 7 2026-09-18 -CPD-13014 InChI InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 C15H26O6 0 Marvin 26.1 7 2026-09-18 -CPD-13014 InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13015 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 -CPD-13015 InChI InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 -CPD-13015 InChIKey YYJFQOMCNVLANJ-MQZSKFSESA-M Marvin 26.1 7 2026-09-18 -CPD-13016 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1 C14H15INO2 1 Marvin 26.1 7 2026-09-18 -CPD-13016 InChI InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2/p+1 C14H15INO2 1 Marvin 26.1 7 2026-09-18 -CPD-13016 InChIKey HCYGDNGLWSZCCA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13017 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13017 InChI InChI=1S/C14H13I2NO2/c15-11-8-10(2-3-13(11)18)19-14-4-1-9(5-6-17)7-12(14)16/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13017 InChIKey RKRRCKUQQDVLGU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13018 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD-13018 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD-13018 InChIKey SZWLBLZDTAZJIG-PIRUYWTCSA-F Marvin 26.1 7 2026-09-18 -CPD-13019 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13019 InChI InChI=1S/C14H13I2NO2/c15-12-7-9(5-6-17)8-13(16)14(12)19-11-3-1-10(18)2-4-11/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13019 InChIKey VRTFFYRVOATSBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-1302 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-1302 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-1302 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -CPD-13020 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13020 InChI InChI=1S/C14H13I2NO2/c15-12-7-11(8-13(16)14(12)18)19-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13020 InChIKey JNKNXEJLUBMMOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13021 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13021 InChI InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13021 InChIKey KIXGKGGCXPSNDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13022 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13022 InChI InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13022 InChIKey UUAAZUKOEVNCRA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13023 SMILE [NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13023 InChI InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2/p+1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13023 InChIKey NMRKJTPVKAFIII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13024 SMILE OC[C@H]1OC2OP([O-])(=O)O[C@H]1[C@H]2O C5H8O7P -1 Marvin 26.1 7 2026-09-18 -CPD-13024 InChI InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/p-1/t2-,3-,4-,5?/m1/s1 C5H8O7P -1 Marvin 26.1 7 2026-09-18 -CPD-13024 InChIKey ONTWKCPWRKFYOT-SOOFDHNKSA-M Marvin 26.1 7 2026-09-18 -CPD-13025 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-13025 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-13025 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -CPD-13026 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13026 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13026 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-13027 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13027 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13027 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-13028 SMILE O\N=C/Cc1c[nH]c2ccccc12 C10H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-13028 InChI InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- C10H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-13028 InChIKey ZLIGRGHTISHYNH-SDQBBNPISA-N Marvin 26.1 7 2026-09-18 -CPD-13029 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-13029 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-13029 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-13030 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-13030 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-13030 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-13031 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-13031 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-13031 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-18 -CPD-13032 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-13032 InChI 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InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-13048 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-18 -CPD-13049 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-13049 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-13049 InChIKey ZDFUASMRJUVZJP-GIIHIBIBSA-N Marvin 26.1 7 2026-09-18 -CPD-13050 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-13050 InChI 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InChI=1S/C17H22N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H2-,18,20,21,28)/q-1/p+2/t7?,8-,9+,11+,12+,13+,16+/m0/s1 C17H24N5O7 1 Marvin 26.1 7 2026-09-18 -CPD-13053 InChIKey YKHJFBBAJQMZNE-NLMVHHJCSA-P Marvin 26.1 7 2026-09-18 -CPD-13054 SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H15N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-13054 InChI InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/p+1/t6-,7-,8-,11-/m1/s1 C11H15N4O4 1 Marvin 26.1 7 2026-09-18 -CPD-13054 InChIKey HDZZVAMISRMYHH-KCGFPETGSA-O Marvin 26.1 7 2026-09-18 -CPD-13055 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C([O-])=O)c2c1[N-]C(=[NH2+])N=C2O C12H13N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13055 InChI InChI=1S/C12H14N4O7/c13-12-14-8-5(9(20)15-12)3(11(21)22)1-16(8)10-7(19)6(18)4(2-17)23-10/h1,4,6-7,10,17-19H,2H2,(H4,13,14,15,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 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2026-09-18 -CPD-13067 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1CC1=C(C)C2C(N1)\C(CC2=O)=C1\N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H40N4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-13067 InChI InChI=1S/C33H42N4O6/c1-7-18-14(3)22(12-25-19(8-2)16(5)32(41)36-25)34-24(18)13-23-17(6)28-26(38)11-21(31(28)35-23)30-20(9-10-27(39)40)15(4)29(37-30)33(42)43/h8,15,20,25,28-29,31,34-35,37H,2,7,9-13H2,1,3-6H3,(H,36,41)(H,39,40)(H,42,43)/p-2/b30-21+/t15-,20-,25?,28?,29-,31?/m0/s1 C33H40N4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-13067 InChIKey VNJJVDXDLGZLDX-IYCYZSCJSA-L Marvin 26.1 7 2026-09-18 -CPD-13068 SMILE CCc1c(C)c(CC2N=C(O)C(C)=C2C=C)[nH]c1CC1=C(C)C2C(N1)\C(C(=O)C2=O)=C1\N[C@@H]([C@@H](C)[C@@H]1CCC([O-])=O)C([O-])=O C33H38N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-13068 InChI 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Marvin 26.1 7 2026-09-18 -CPD-13080 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13080 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13080 InChIKey KWVISVAMQJWJSZ-GPXMTLFMSA-O Marvin 26.1 7 2026-09-18 -CPD-13081 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)C[NH2+]1 C33H54NO7 1 Marvin 26.1 7 2026-09-18 -CPD-13081 InChI InChI=1S/C33H53NO7/c1-17-7-12-33(34-15-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(38)28(37)27(36)25(16-35)40-30/h5,17-18,20-30,34-38H,6-16H2,1-4H3/p+1/t17-,18+,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31+,32-,33-/m1/s1 C33H54NO7 1 Marvin 26.1 7 2026-09-18 -CPD-13081 InChIKey XMLLJGHZPHTUKK-CKSYUEDFSA-O Marvin 26.1 7 2026-09-18 -CPD-13084 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C34H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-13084 InChI InChI=1S/C34H56O6/c1-19(2)20(3)7-8-21(4)25-11-12-26-24-10-9-22-17-23(13-15-33(22,5)27(24)14-16-34(25,26)6)39-32-31(38)30(37)29(36)28(18-35)40-32/h7-9,19-21,23-32,35-38H,10-18H2,1-6H3/b8-7+/t20-,21+,23-,24-,25+,26-,27-,28+,29+,30-,31+,32+,33-,34+/m0/s1 C34H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-13084 InChIKey ILUZPRRJJSFYEH-OBNQGTFASA-N Marvin 26.1 7 2026-09-18 -CPD-13085 SMILE O[C@H]1C(=O)CC(=CC1=O)C([O-])=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13085 InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,6,10H,2H2,(H,11,12)/p-1/t6-/m1/s1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13085 InChIKey MTNXHXKXYFWIRI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -CPD-13086 SMILE 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InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/p-4/t7?,8-,11-,12-,15+/m1/s1 C16H14N5O11P -4 Marvin 26.1 7 2026-09-18 -CPD-13099 InChIKey MQSLUNXYBIVDLF-NRRWQYMBSA-J Marvin 26.1 7 2026-09-18 -CPD-13100 SMILE Nc1ncnc2n(cc(C#N)c12)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C12H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-13100 InChI InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 C12H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-13100 InChIKey GLYAMNXJUPATCT-PPSWKLDYSA-L Marvin 26.1 7 2026-09-18 -CPD-13101 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C22H40O4 -2 Marvin 26.1 7 2026-09-18 -CPD-13101 InChI InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 C22H40O4 -2 Marvin 26.1 7 2026-09-18 -CPD-13101 InChIKey DGXRZJSPDXZJFG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-13105 SMILE Oc1cc([O-])cc2OC=C(C(=O)c12)c1ccc2OCOc2c1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-13105 InChI InChI=1S/C16H10O6/c17-9-4-11(18)15-14(5-9)20-6-10(16(15)19)8-1-2-12-13(3-8)22-7-21-12/h1-6,17-18H,7H2/p-1 C16H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-13105 InChIKey BNFXYMBRFDJYCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13107 SMILE C[C@@H]1CCC=C(C)[C@]11CC[C@H](C1)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13107 InChI InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13107 InChIKey WEZDOYDDKIHCLM-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -CPD-13108 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O18 0 Marvin 26.1 7 2026-09-18 -CPD-13108 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C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13137 InChI InChI=1S/C55H83N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H17-,57,58,59,60,61,62,63,64,65,66,68,69,72,73,74,75,79,85,86,87,88,89,90,91)/q-1/p-4/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H79N20O21S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13137 InChIKey PRTXBCGVZPGNBP-XOGQCRKLSA-J Marvin 26.1 7 2026-09-18 -CPD-13141 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-13141 InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-13141 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-CPD-13149 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-18 -CPD-13149 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-18 -CPD-13149 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-18 -CPD-13150 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-13150 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-13150 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-18 -CPD-13151 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O C30H34O4 -2 Marvin 26.1 7 2026-09-18 -CPD-13151 InChI InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C30H34O4 -2 Marvin 26.1 7 2026-09-18 -CPD-13151 InChIKey YMOJEHLMENKTSQ-GVCQAPIFSA-L Marvin 26.1 7 2026-09-18 -CPD-13152 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[*])=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[*] C30H34O4 0 Marvin 26.1 7 2026-09-18 -CPD-13153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C C40H64O 0 Marvin 26.1 7 2026-09-18 -CPD-13153 InChI InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H64O 0 Marvin 26.1 7 2026-09-18 -CPD-13153 InChIKey BCPVRLMAESAYCE-PTJVDYMASA-N Marvin 26.1 7 2026-09-18 -CPD-13154 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-18 -CPD-13154 InChI InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/p-1/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1 C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-18 -CPD-13154 InChIKey XIRGHRXBGGPPKY-FCNCREMHSA-M Marvin 26.1 7 2026-09-18 -CPD-13158 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C52H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-13158 InChI InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/p-6/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 C52H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-13158 InChIKey KNIWPHSUTGNZST-SSWRVQTPSA-H Marvin 26.1 7 2026-09-18 -CPD-13160 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-13160 InChI InChI=1S/C16H26N6O15P2/c17-6-10(26)8(24)4(1-23)35-15(6)36-39(31,32)37-38(29,30)33-2-5-9(25)11(27)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-1/t4-,5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-13160 InChIKey CZHRVVGEBCIWJP-MZLYXUEVSA-M Marvin 26.1 7 2026-09-18 -CPD-13161 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13161 InChI InChI=1S/C18H27N6O16P2/c1-5(26)21-8-12(29)10(27)6(2-25)38-17(8)39-42(34,35)40-41(32,33)36-3-7-11(28)13(30)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)31/h4,6-8,10-13,16-17,25,27-30H,2-3H2,1H3,(H5-,19,21,22,23,26,31,32,33,34,35)/q-1/p-3/t6-,7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13161 InChIKey XUDQGGWXBOPDHC-APAGVSPHSA-K Marvin 26.1 7 2026-09-18 -CPD-13162 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)C1=O C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13162 InChI InChI=1S/C18H25N6O15P2/c1-5-10(26)12(28)8(21-6(2)25)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,11-13,16-17,27-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,11-,12-,13-,16-,17-/m1/s1 C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13162 InChIKey VIKSCUHUJBKCHI-GFHMCZKSSA-K Marvin 26.1 7 2026-09-18 -CPD-13163 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13163 InChI InChI=1S/C18H28N7O14P2/c1-5-8(19)12(28)9(22-6(2)26)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)25-4-21-10-14(25)23-18(20)24-15(10)30/h4-5,7-9,11-13,16-17,27-29H,3,19H2,1-2H3,(H5-,20,22,23,24,26,30,31,32,33,34)/q-1/p-2/t5-,7-,8-,9-,11-,12+,13-,16-,17-/m1/s1 C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13163 InChIKey UCCJUXDYICQUHD-BJXVPYKKSA-L Marvin 26.1 7 2026-09-18 -CPD-13164 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13164 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-13164 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-18 -CPD-13165 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13165 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13165 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-18 -CPD-13166 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-13166 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-13166 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-18 -CPD-13167 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-13167 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-13167 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-18 -CPD-13171 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-18 -CPD-13171 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 -CPD-13171 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-18 -CPD-13172 SMILE OC1(C=CCCC1=O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13172 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13172 InChIKey WEZWWZKUBQCMBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13173 SMILE OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C20H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-13173 InChI InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-13173 InChIKey CZDNLUMNELLDDD-QZFWYPLZSA-N Marvin 26.1 7 2026-09-18 -CPD-13174 SMILE Oc1ccccc1COC(=O)C1(O)C=CCCC1=O C14H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-13174 InChI InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2 C14H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-13174 InChIKey WYYMYYOXCOEMCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13175 SMILE OC1(C=CCCC1=O)C(=O)OCc1ccccc1 C14H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13175 InChI InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2 C14H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13175 InChIKey ILTCAPLRBIEGDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13179 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-13179 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-13179 InChIKey CBMYJHIOYJEBSB-KHOSGYARSA-N Marvin 26.1 7 2026-09-18 -CPD-13181 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -CPD-13181 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-18 -CPD-13181 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-18 -CPD-13182 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-18 -CPD-13182 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-18 -CPD-13182 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-18 -CPD-13184 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O C22H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-13184 InChI InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 C22H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-13184 InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N Marvin 26.1 7 2026-09-18 -CPD-13187 SMILE 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26.1 7 2026-09-18 -CPD-13312 InChIKey RTJNCOBGELQZOV-RGELNFILSA-N Marvin 26.1 7 2026-09-18 -CPD-13313 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C40H78 0 Marvin 26.1 7 2026-09-18 -CPD-13313 InChI InChI=1S/C40H78/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h21-22,33-34,37-40H,11-20,23-32H2,1-10H3/b35-21+,36-22+/t37-,38-,39+,40+/m1/s1 C40H78 0 Marvin 26.1 7 2026-09-18 -CPD-13313 InChIKey JBDZFQFIKGPIRH-PQPPKSKMSA-N Marvin 26.1 7 2026-09-18 -CPD-13314 SMILE COc1cc(CCC(=O)\C=C(/O)\C=C\c2ccc(O)c(OC)c2)ccc1O C21H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-13314 InChI InChI=1S/C21H22O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3,5-7,9-13,22,24-25H,4,8H2,1-2H3/b7-3+,16-13- C21H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-13314 InChIKey BWHPKBOLJFNCPW-YJNULWIISA-N Marvin 26.1 7 2026-09-18 -CPD-13315 SMILE COc1cc(CC\C(O)=C\C(=O)CCc2ccc(O)c(OC)c2)ccc1O C21H24O6 0 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InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)5-4-16-10-19(53-3)18(40)11-17(16)39)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10-11,14-15,20,24-26,30,39-40,43-44H,6-9,12-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13328 InChIKey NWKKCROQKYNXQZ-GVNCYCPWSA-I Marvin 26.1 7 2026-09-18 -CPD-13329 SMILE [NH3+]C(CCOCC(COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 -CPD-13335 SMILE [O-]C(=O)c1ccncc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-13335 InChI InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-13335 InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13337 SMILE [O-]C(=O)\C=C\CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-13337 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1+ C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-13337 InChIKey OOEDHTCVMHDXRH-HNQUOIGGSA-L Marvin 26.1 7 2026-09-18 -CPD-13339 SMILE O\C(=C/C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-13339 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-13339 InChIKey JBEBGTMCZIGUTK-TZFCGSKZSA-L Marvin 26.1 7 2026-09-18 -CPD-13343 SMILE [NH3+]C(C=C)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-13343 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-13343 InChIKey RQVLGLPAZTUBKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13344 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-13344 InChI 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InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H19O20S3 -3 Marvin 26.1 7 2026-09-18 -CPD-13453 InChIKey RHDWPJKPWCDPBP-JZSVMVJISA-K Marvin 26.1 7 2026-09-18 -CPD-13454 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-13454 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12- C26H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-13454 InChIKey LSUXCWJOIAWGOU-UTJQPWESSA-N Marvin 26.1 7 2026-09-18 -CPD-13455 SMILE COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC C21H16O6 0 Marvin 26.1 7 2026-09-18 -CPD-13455 InChI InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 C21H16O6 0 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Marvin 26.1 7 2026-09-18 -CPD-13467 SMILE OC1=NC(=[NH2+])NC2=C1NC1C(N2)OC2COP([O-])(=O)OC2C1(O)O C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-13467 InChI InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16) C10H14N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-13467 InChIKey CZAKJJUNKNPTTO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C28H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13468 InChI InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24- C28H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13468 InChIKey SOQKXJABGLKWQX-QNEHAWMZSA-M Marvin 26.1 7 2026-09-18 -CPD-13469 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-13469 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-13469 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-18 -CPD-13470 SMILE CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-18 -CPD-13470 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 C19H36O5 0 Marvin 26.1 7 2026-09-18 -CPD-13470 InChIKey ZQBULZYTDGUSSK-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -CPD-13471 SMILE CCCCCCCCCCO[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O C16H32O6 0 Marvin 26.1 7 2026-09-18 -CPD-13471 InChI InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13?,14+,15?,16-/m1/s1 C16H32O6 0 Marvin 26.1 7 2026-09-18 -CPD-13471 InChIKey JDRSMPFHFNXQRB-CMTNHCDUSA-N Marvin 26.1 7 2026-09-18 -CPD-13473 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-13473 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-13473 InChIKey DLGJWSVWTWEWBJ-ZDLRKIOHSA-L Marvin 26.1 7 2026-09-18 -CPD-13474 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-13474 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-13474 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 -CPD-13475 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13475 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13475 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13476 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13476 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13476 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13481 SMILE CC[C@H](C)[C@@H]1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2N=C([O-])c3csc(n3)[C@@H](N=C([O-])[C@H]3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])[C@H](C)N=C([O-])C(=C)N=C([O-])[C@H](C)N=C1[O-])[C@@H](C)O)C(C)(O)[C@@H](C)O)[C@H](C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 -CPD-13481 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-18 -CPD-13481 InChIKey NSFFHOGKXHRQEW-AIHSUZKVSA-F Marvin 26.1 7 2026-09-18 -CPD-13482 SMILE Nc1ccc(CO)cc1 C7H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-13482 InChI InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 C7H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-13482 InChIKey AXKGIPZJYUNAIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13483 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-13483 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-13483 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-13485 SMILE c1ccc2c(c1)ccc1ccccc21 C14H10 0 Marvin 26.1 7 2026-09-18 -CPD-13485 InChI InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C14H10 0 Marvin 26.1 7 2026-09-18 -CPD-13485 InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13486 SMILE O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O C14H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-13486 InChI InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1 C14H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-13486 InChIKey FOTICWSJABVKPW-JSGCOSHPSA-N Marvin 26.1 7 2026-09-18 -CPD-13488 SMILE OP([O-])(=O)CCC([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 -CPD-13488 InChI InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 -CPD-13488 InChIKey NLBSQHGCGGFVJW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-13489 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-18 -CPD-13489 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-18 -CPD-13489 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD-13491 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-18 -CPD-13491 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-18 -CPD-13491 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-13492 SMILE [NH3+]CCCN(CCC[NH3+])CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-18 -CPD-13492 InChI InChI=1S/C9H24N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-12H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-18 -CPD-13492 InChIKey QMXSDTGNCZVWTB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD-13493 SMILE [NH3+]CCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C12H36N5 5 Marvin 26.1 7 2026-09-18 -CPD-13493 InChI InChI=1S/C12H32N5/c13-5-1-9-17(10-2-6-14,11-3-7-15)12-4-8-16/h1-16H2/q+1/p+4 C12H36N5 5 Marvin 26.1 7 2026-09-18 -CPD-13493 InChIKey XJXHSXSKNSIRGP-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-13494 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 C17H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-13494 InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 C17H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-13494 InChIKey NLDDIKRKFXEWBK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-13495 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(O)c1 C16H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13495 InChI InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3/t13-/m0/s1 C16H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13495 InChIKey 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SC([S-])=N CH2NS2 -1 Marvin 26.1 7 2026-09-18 -CPD-13501 InChI InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)/p-1 CH2NS2 -1 Marvin 26.1 7 2026-09-18 -CPD-13501 InChIKey DKVNPHBNOWQYFE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13502 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13502 InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13502 InChIKey VCCRNZQBSJXYJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13503 SMILE OC1=C(Oc2cc([O-])ccc2C1=O)c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-13503 InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-13503 InChIKey XHEFDIBZLJXQHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13504 SMILE OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12 C8H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13504 InChI InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13504 InChIKey HJSJELVDQOXCHO-HTQZYQBOSA-O Marvin 26.1 7 2026-09-18 -CPD-13505 SMILE O=[I-](=O)=O IO3 -1 Marvin 26.1 7 2026-09-18 -CPD-13505 InChI InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1 IO3 -1 Marvin 26.1 7 2026-09-18 -CPD-13505 InChIKey ICIWUVCWSCSTAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13509 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-13509 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD-13509 InChIKey OVSQVDMCBVZWGM-DTGCRPNFSA-M Marvin 26.1 7 2026-09-18 -CPD-13510 SMILE COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-13510 InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C22H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-13510 InChIKey NEPMMBQHELYZIW-YMTXFHFDSA-N Marvin 26.1 7 2026-09-18 -CPD-13511 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13511 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13511 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13516 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -CPD-13516 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-18 -CPD-13516 InChIKey TVLSMEPJGATPGK-UEVOBBHASA-N Marvin 26.1 7 2026-09-18 -CPD-13517 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 -CPD-13517 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 -CPD-13517 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13518 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-13518 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-13518 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -CPD-13522 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13522 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13522 InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-18 -CPD-13524 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13524 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13524 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -CPD-13525 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-13525 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-13525 InChIKey NCYCYZXNIZJOKI-HWCYFHEPSA-N Marvin 26.1 7 2026-09-18 -CPD-13527 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O16 -7 Marvin 26.1 7 2026-09-18 -CPD-13527 InChI InChI=1S/C29H48N6O16/c1-11(31-24(42)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)40)23(41)34-17(8-9-19(38)39)26(44)35-16(7-5-6-15(30)28(47)48)25(43)32-12(2)27(45)46/h11-13,15-18,20-22,29,36,40,49H,5-10,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7 C29H41N6O16 -7 Marvin 26.1 7 2026-09-18 -CPD-13527 InChIKey GGDWMFRPCXZDIV-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 -CPD-13528 SMILE CC(N=C([O-])C([NH3+])CCCC([NH3+])C([O-])=O)C([O-])=O C10H18N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13528 InChI InChI=1S/C10H19N3O5/c1-5(9(15)16)13-8(14)6(11)3-2-4-7(12)10(17)18/h5-7H,2-4,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1 C10H18N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13528 InChIKey FYLJMEVOYGRSRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13529 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=O C19H26N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD-13529 InChI InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-5 C19H26N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD-13529 InChIKey ONWXTUROIDEFMO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD-13530 SMILE COC(=O)\C=C(\C=C(/O)C([O-])=O)/C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-13530 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2- C8H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-13530 InChIKey GMSSRLGBUSZBFV-DSLBBWRCSA-L Marvin 26.1 7 2026-09-18 -CPD-13533 SMILE CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13533 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13533 InChIKey YYGYPCRWZMLSGK-MXYRDGFCSA-I Marvin 26.1 7 2026-09-18 -CPD-13534 SMILE CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13534 InChI InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13534 InChIKey WIOQNWTZBOQTEU-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -CPD-13536 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-13536 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-13536 InChIKey NCYCYZXNIZJOKI-BOOMUCAASA-N Marvin 26.1 7 2026-09-18 -CPD-13538 SMILE C\C(=C\CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13538 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13538 InChIKey FPIPGXGPPPQFEQ-BOOMUCAASA-N Marvin 26.1 7 2026-09-18 -CPD-13539 SMILE CC1(C)CCCC2(C)C3CCC4CC3(CC4C([O-])=O)CCC12 C20H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13539 InChI 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InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15?,16?,18+,19-,20+/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13544 InChIKey MNWRXDQYFZSZMN-XDWXLIMRSA-M Marvin 26.1 7 2026-09-18 -CPD-13545 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-13545 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-13545 InChIKey QLTSDROPCWIKKY-ZMYKSUFESA-P Marvin 26.1 7 2026-09-18 -CPD-13546 SMILE CSCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13546 InChI InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13546 InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -CPD-13547 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13547 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-13547 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-18 -CPD-13548 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13548 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13548 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-18 -CPD-13549 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13549 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13549 InChIKey SHGAZHPCJJPHSC-CDMOMSTLSA-M Marvin 26.1 7 2026-09-18 -CPD-13550 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13550 InChI 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OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-13557 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-13557 InChIKey QIGJYVCQYDKYDW-ZINHCKEWSA-N Marvin 26.1 7 2026-09-18 -CPD-13559 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-13559 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-13559 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-18 -CPD-13560 SMILE OCCCCO C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-13560 InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-13560 InChIKey WERYXYBDKMZEQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13561 SMILE OCC1OC(C(O)C(O)C1O)c1ccc2c(c[nH]c2c1)-c1nccs1 C17H18N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-13561 InChI InChI=1S/C17H18N2O5S/c20-7-12-13(21)14(22)15(23)16(24-12)8-1-2-9-10(6-19-11(9)5-8)17-18-3-4-25-17/h1-6,12-16,19-23H,7H2 C17H18N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-13561 InChIKey NUZXOMGQIJLFGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13564 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-13564 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-13564 InChIKey QSESWLKFTMBIPZ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-18 -CPD-13565 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O4P -2 Marvin 26.1 7 2026-09-18 -CPD-13565 InChI 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2026-09-18 -CPD-13604 SMILE CC\C=C\S(=O)C[C@H]([NH3+])C([O-])=O C7H13NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-13604 InChI InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+/t6-,12?/m0/s1 C7H13NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-13604 InChIKey SNXJMSVHWSIWAN-DAWATQQYSA-N Marvin 26.1 7 2026-09-18 -CPD-13605 SMILE CC\C=C\SO C4H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-13605 InChI InChI=1S/C4H8OS/c1-2-3-4-6-5/h3-5H,2H2,1H3/b4-3+ C4H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-13605 InChIKey NGMITSIERXESJI-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-13606 SMILE CCCC=S=O C4H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-13606 InChI InChI=1S/C4H8OS/c1-2-3-4-6-5/h4H,2-3H2,1H3 C4H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-13606 InChIKey BQXJLKVZTDDERJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13610 SMILE CCCCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C20H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13610 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13610 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 -CPD-13611 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C20H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13611 InChI InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1 C20H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13611 InChIKey UFMHYBVQZSPWSS-VQTJNVASSA-O Marvin 26.1 7 2026-09-18 -CPD-13612 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13612 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13612 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-18 -CPD-13613 SMILE CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13613 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-13613 InChIKey OTKJDMGTUTTYMP-ROUUACIJSA-O Marvin 26.1 7 2026-09-18 -CPD-13614 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD-13614 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD-13614 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13616 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-13616 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-13616 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 -CPD-13617 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-13617 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-13617 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-18 -CPD-13618 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13618 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13618 InChIKey DCFDRCCHOOORSB-DSKWVYQCSA-M Marvin 26.1 7 2026-09-18 -CPD-13619 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13619 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13619 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-18 -CPD-13620 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13620 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13620 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-18 -CPD-13621 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13621 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13621 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 -CPD-13622 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-18 -CPD-13622 InChI 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-CPD-13625 SMILE C[C@@H]1C(=O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13625 InChI InChI=1S/C15H20O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13625 InChIKey QNHNMKVZFMGGJB-LIEMUPCESA-M Marvin 26.1 7 2026-09-18 -CPD-13626 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(CO)=CC1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-13626 InChI InChI=1S/C15H24O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,13,16H,3,6-11H2,1-2H3/t13-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-13626 InChIKey TWLSWZMXZCBDMX-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -CPD-13627 SMILE CC1(C)CCC=C(C1)[C@H]1CCC(C=O)=CC1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-13627 InChI InChI=1S/C15H22O/c1-15(2)9-3-4-14(10-15)13-7-5-12(11-16)6-8-13/h4-5,11,13H,3,6-10H2,1-2H3/t13-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-13627 InChIKey FITVEUXUZLYLPG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -CPD-13647 InChIKey BWAVVEBSGHWPHL-QUHNVXOFSA-N Marvin 26.1 7 2026-09-18 -CPD-13649 SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13649 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13649 InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 -CPD-13653 SMILE COC1=C(C)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13653 InChI InChI=1S/C18H24O3/c1-4-5-6-7-8-9-10-11-12-13-16-14-17(20-3)15(2)18(19)21-16/h4-7,12-14H,8-11H2,1-3H3/b5-4+,7-6+,13-12+ C18H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13653 InChIKey HABKBTVBKICYGZ-YAPKZDNLSA-N Marvin 26.1 7 2026-09-18 -CPD-13654 SMILE COC1=C(CO)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13654 InChI InChI=1S/C18H24O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-13,19H,7-10,14H2,1-2H3/b4-3+,6-5+,12-11+ C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13654 InChIKey FAKIZFXTXMMNRM-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 -CPD-13655 SMILE CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C21H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-13655 InChI InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-13655 InChIKey ROVGZAWFACYCSP-VUMXUWRFSA-N Marvin 26.1 7 2026-09-18 -CPD-13656 SMILE COC1=C(C=O)C(=O)OC(\C=C\CCCC\C=C\C=C\C)=C1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-13656 InChI InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+ C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-13656 InChIKey KINNIEOBQSTCFI-JHHIBIJLSA-N Marvin 26.1 7 2026-09-18 -CPD-13657 SMILE COC1=C(C=O)C(=O)OC(=C1)[C@@H]1[C@@H](C)C=C[C@H]2CCCC[C@@H]12 C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-13657 InChI InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-13657 InChIKey AWQLNKJBXASXDU-SFDCBXKLSA-N Marvin 26.1 7 2026-09-18 -CPD-13658 SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13658 InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13658 InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13659 SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13659 InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13659 InChIKey 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-13679 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-13679 InChIKey AARSTNLEOKIRTL-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 -CPD-13680 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13680 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13680 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 -CPD-13681 SMILE CCCCCC(C)C C8H18 0 Marvin 26.1 7 2026-09-18 -CPD-13681 InChI InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 C8H18 0 Marvin 26.1 7 2026-09-18 -CPD-13681 InChIKey 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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,22-25H,6-8,10-17H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-13684 InChIKey GGCLNOIGPMGLDB-GYKMGIIDSA-N Marvin 26.1 7 2026-09-18 -CPD-13685 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3ccccc3c2)[C@@H]1O C19H19O9 -1 Marvin 26.1 7 2026-09-18 -CPD-13685 InChI InChI=1S/C19H20O9/c20-14(21)8-15(22)26-9-13-16(23)17(24)18(25)19(28-13)27-12-6-5-10-3-1-2-4-11(10)7-12/h1-7,13,16-19,23-25H,8-9H2,(H,20,21)/p-1/t13-,16-,17+,18-,19-/m1/s1 C19H19O9 -1 Marvin 26.1 7 2026-09-18 -CPD-13685 InChIKey AUARYYUGYYPPDD-LQDZTQBFSA-M Marvin 26.1 7 2026-09-18 -CPD-13686 SMILE OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C16H18O6 0 Marvin 26.1 7 2026-09-18 -CPD-13686 InChI InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1 C16H18O6 0 Marvin 26.1 7 2026-09-18 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C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13689 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13689 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-18 -CPD-13690 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13690 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13690 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-18 -CPD-13691 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13691 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13691 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-18 -CPD-13692 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13692 InChI InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13692 InChIKey GPXOWXUADRQDFI-HFKOAXHOSA-I Marvin 26.1 7 2026-09-18 -CPD-13694 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13694 InChI InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13694 InChIKey LPAPCIXIEIQRQA-OQRFGCRRSA-I Marvin 26.1 7 2026-09-18 -CPD-13695 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13695 InChI InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13695 InChIKey ZVFUUGBGZMBUAN-KZNRQMKSSA-I Marvin 26.1 7 2026-09-18 -CPD-13696 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13696 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13696 InChIKey VVQGMUPGBRZRFY-ABDXREKHSA-I Marvin 26.1 7 2026-09-18 -CPD-13697 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13697 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13697 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-18 -CPD-13698 SMILE C[C@H](C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13698 InChI InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,31?,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13698 InChIKey PWKWOPLMMQRHSP-FILDTDSGSA-I Marvin 26.1 7 2026-09-18 -CPD-13699 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13699 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13699 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-18 -CPD-13700 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13700 InChI InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13700 InChIKey CJJBDUCNUMWUJX-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 -CPD-13704 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-13704 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-13704 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-18 -CPD-13706 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-13706 InChI InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-13706 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-18 -CPD-13708 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13708 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-13708 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-18 -CPD-13709 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13709 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-13709 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-18 -CPD-13711 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13711 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13711 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-18 -CPD-13712 SMILE C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13712 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13712 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-18 -CPD-13713 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 -CPD-13713 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-18 -CPD-13713 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-13714 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-13714 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-18 -CPD-13714 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-18 -CPD-13717 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 -CPD-13717 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-18 -CPD-13717 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -CPD-13719 SMILE C[Se+](C)CCC[NH3+] C5H15NSe 2 Marvin 26.1 7 2026-09-18 -CPD-13719 InChI InChI=1S/C5H14NSe/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1 C5H15NSe 2 Marvin 26.1 7 2026-09-18 -CPD-13719 InChIKey BEZWFOOGYOXQPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-13720 SMILE C[Se+](C)CCC=O C5H11OSe 1 Marvin 26.1 7 2026-09-18 -CPD-13720 InChI InChI=1S/C5H11OSe/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1 C5H11OSe 1 Marvin 26.1 7 2026-09-18 -CPD-13720 InChIKey FGNDBYKOPHPOBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13722 SMILE CC[C@H](O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13722 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13722 InChIKey ALFQPWXBAWHVDP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-13724 SMILE [O-]S(=O)(=O)OOS([O-])(=O)=O O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13724 InChI InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13724 InChIKey JRKICGRDRMAZLK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-13725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 -CPD-13725 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-18 -CPD-13725 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-18 -CPD-13729 SMILE C1Cc2ccccc2OC1c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-18 -CPD-13729 InChI InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2 C15H14O 0 Marvin 26.1 7 2026-09-18 -CPD-13729 InChIKey QOLIPNRNLBQTAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13732 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-13732 InChI InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-13732 InChIKey ODDPRQJTYDIWJU-XSWYGTBLSA-N Marvin 26.1 7 2026-09-18 -CPD-13733 SMILE [Fe+3].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-13733 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+3/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-13733 InChIKey XDFJELLIIZGTQU-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 -CPD-13734 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 -CPD-13734 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 1 Marvin 26.1 7 2026-09-18 -CPD-13734 InChIKey ZZIQSOSBXOSWEE-YQNQVSDJSA-M Marvin 26.1 7 2026-09-18 -CPD-13737 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13737 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13737 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 -CPD-13738 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13738 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-13738 InChIKey OZESBBVMFLIODA-WAMTXRNCSA-M Marvin 26.1 7 2026-09-18 -CPD-13739 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13739 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13739 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-18 -CPD-13740 SMILE CC1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](CO)[C@H]3O)[C@@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C26H43O21 -1 Marvin 26.1 7 2026-09-18 -CPD-13740 InChI InChI=1S/C26H44O21/c1-6-11(31)19(14(34)9(4-29)41-6)44-26-22(47-25-18(38)16(36)17(37)21(46-25)23(39)40)20(15(35)10(5-30)43-26)45-24-13(33)7(2-27)12(32)8(3-28)42-24/h6-22,24-38H,2-5H2,1H3,(H,39,40)/p-1/t6?,7-,8+,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21-,22-,24-,25-,26+/m0/s1 C26H43O21 -1 Marvin 26.1 7 2026-09-18 -CPD-13740 InChIKey HBFCQCVCIACQED-XRRDPRORSA-M Marvin 26.1 7 2026-09-18 -CPD-13742 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13742 InChI InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13742 InChIKey BTANWBCJTFWTDB-ISEMAQJJSA-I Marvin 26.1 7 2026-09-18 -CPD-13743 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13743 InChI InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13743 InChIKey LADHGLGIICSZTL-ISEMAQJJSA-I Marvin 26.1 7 2026-09-18 -CPD-13744 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13744 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13744 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-18 -CPD-13746 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-13746 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-13746 InChIKey GUBGYTABKSRVRQ-KWCWEWCRSA-N Marvin 26.1 7 2026-09-18 -CPD-13749 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-13749 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-13749 InChIKey WTPMRQZHJLJSBO-XQALERBDSA-N Marvin 26.1 7 2026-09-18 -CPD-13750 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-13750 InChI 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InChI=1S/C4H9NO3Se/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9?/m0/s1 C4H9NO3Se 0 Marvin 26.1 7 2026-09-18 -CPD-13774 InChIKey WEFKWJANOGARQD-BUKSALPDSA-N Marvin 26.1 7 2026-09-18 -CPD-13775 SMILE C[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13775 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-14(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)9(17)3-8(2)29-15/h5,8-13,15,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10+,11-,12-,13-,15-/m1/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13775 InChIKey MXOBHOLDACULIR-YIQYKESKSA-L Marvin 26.1 7 2026-09-18 -CPD-13776 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1)[NH+](C)C C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13776 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13776 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-18 -CPD-13777 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13777 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13777 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-18 -CPD-13780 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O)O1)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-13780 InChI InChI=1S/C8H17NO3/c1-5-4-6(9(2)3)7(10)8(11)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8+/m1/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-13780 InChIKey ZOYWWAGVGBSJDL-CWKFCGSDSA-O Marvin 26.1 7 2026-09-18 -CPD-13781 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13781 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13781 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-18 -CPD-13782 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13782 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13782 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-18 -CPD-13783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13783 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13783 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 -CPD-13784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13784 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13784 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-18 -CPD-13785 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13785 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13785 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-18 -CPD-13786 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13786 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13786 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-18 -CPD-13787 SMILE CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13787 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-13787 InChIKey FUQAYSQLAOJBBC-OSRDXIQISA-N Marvin 26.1 7 2026-09-18 -CPD-13788 SMILE C[Se]C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 -CPD-13788 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-18 -CPD-13788 InChIKey IEFQLTYCECVOLL-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 -CPD-13789 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13789 InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13789 InChIKey WGLLPAPKWFDHHV-RLZVPWTLSA-M Marvin 26.1 7 2026-09-18 -CPD-13791 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13791 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13791 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -CPD-13792 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13792 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-18 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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CO C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-13796 InChI InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-13796 InChIKey DZCPQGCMXCDBKV-XXIXIULKSA-N Marvin 26.1 7 2026-09-18 -CPD-13797 SMILE CC\C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13797 InChI 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C27H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13801 InChI InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,20+,21-,22+,23+,26+,27-/m1/s1 C27H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-13801 InChIKey IMPAUPKKYVCXJW-NHLPYSNWSA-M Marvin 26.1 7 2026-09-18 -CPD-13802 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-13802 InChI 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InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -CPD-13855 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -CPD-13857 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13857 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13857 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-18 -CPD-13858 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13858 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-13858 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-18 -CPD-13859 SMILE CC(=C)C([O-])=O C4H5O2 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CC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O C17H32N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-13899 InChI InChI=1S/C17H32N2O6S/c1-5-9-6-10(19(3)7-9)16(24)18-11(8(2)20)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,20-23H,5-7H2,1-4H3,(H,18,24)/t8-,9-,10+,11-,12+,13-,14-,15-,17-/m1/s1 C17H32N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-13899 InChIKey DZSDDKNXMARQMJ-AVXYAQEDSA-N Marvin 26.1 7 2026-09-18 -CPD-13900 SMILE O\C(=C\C=C1\CC(N=C1)C([O-])=O)C([O-])=O C9H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-13900 InChI InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,11H,3H2,(H,12,13)(H,14,15)/p-2/b5-1-,7-2+ C9H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-13900 InChIKey QUZOMBZXQSSZPK-HRRFYUOKSA-L Marvin 26.1 7 2026-09-18 -CPD-13901 SMILE [O-]C(=O)C1CC(\C=C\C(=O)C([O-])=O)=C[NH2+]1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-13901 InChI InChI=1S/C9H9NO5/c11-7(9(14)15)2-1-5-3-6(8(12)13)10-4-5/h1-2,4,6,10H,3H2,(H,12,13)(H,14,15)/p-1/b2-1+ C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-13901 InChIKey AYBUENGBNNZJHB-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -CPD-13903 SMILE [NH3+][C@@H](CC1=CC=C(OC1=O)C([O-])=O)C([O-])=O C9H8NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-13903 InChI InChI=1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p-1/t5-/m0/s1 C9H8NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-13903 InChIKey GHFJNBYZGVNAOV-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-13904 SMILE [O-]C(=O)C1CC(C=O)=CC=C([NH2+]1)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-13904 InChI InChI=1S/C9H9NO5/c11-4-5-1-2-6(8(12)13)10-7(3-5)9(14)15/h1-2,4,7,10H,3H2,(H,12,13)(H,14,15)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-13904 InChIKey SRDYVCBFNUJKKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-13905 SMILE [NH3+]C(CC1=CC(=O)OC(=C1)C([O-])=O)C([O-])=O C9H8NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-13905 InChI InChI=1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p-1 C9H8NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-13905 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InChI=1S/C20H32N6O12S2Se/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2Se -6 Marvin 26.1 7 2026-09-18 -CPD-13908 InChIKey GJEZZQVPWMCGSB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -CPD-13909 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[SeH])C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -CPD-13909 InChI InChI=1S/C10H17N3O6SSe/c11-5(10(18)19)1-2-7(14)13-6(4-20-21)9(17)12-3-8(15)16/h5-6,21H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6SSe -3 Marvin 26.1 7 2026-09-18 -CPD-13909 InChIKey UUYVRXVWXDDDGX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD-13910 SMILE OC(C1COC(=O)C(=O)O1)C([O-])=O C6H5O7 -1 Marvin 26.1 7 2026-09-18 -CPD-13910 InChI InChI=1S/C6H6O7/c7-3(4(8)9)2-1-12-5(10)6(11)13-2/h2-3,7H,1H2,(H,8,9)/p-1 C6H5O7 -1 Marvin 26.1 7 2026-09-18 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KMRGROLDAASNIW-JGFIGGHZSA-N Marvin 26.1 7 2026-09-18 -CPD-13921 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-13921 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-13921 InChIKey DUEINKIQNGZKPL-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -CPD-13922 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@H]1[C@](C)(CCC[C@]21C)C=O)C=C C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13922 InChI InChI=1S/C20H30O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,14,16-17H,1,6,8-13H2,2-4H3/t16-,17+,18-,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-13922 InChIKey NLLZQKHFTCHPED-USYVTKNRSA-N Marvin 26.1 7 2026-09-18 -CPD-13923 SMILE C[C@]1(CC[C@@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C([O-])=O)C=C C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13923 InChI InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/p-1/t15-,16-,18-,19-,20+/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-13923 InChIKey MXYATHGRPJZBNA-BDUQCRIQSA-M Marvin 26.1 7 2026-09-18 -CPD-13924 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2[C@H](O)C=C1C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-13924 InChI InChI=1S/C20H32O/c1-6-14-12-16(21)18-15(13(14)2)8-9-17-19(3,4)10-7-11-20(17,18)5/h6,12-13,15-18,21H,1,7-11H2,2-5H3/t13-,15-,16-,17-,18+,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-13924 InChIKey QVNGTMWSHFUMFR-UKQDEDAGSA-N Marvin 26.1 7 2026-09-18 -CPD-13925 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O8 0 Marvin 26.1 7 2026-09-18 -CPD-13925 InChI InChI=1S/C28H40O8/c1-14-21-12-20-13-23(34-17(4)30)15(2)24(27(20,7)8)25(35-18(5)31)26(36-19(6)32)28(21,9)11-10-22(14)33-16(3)29/h20-23,25-26H,1,10-13H2,2-9H3/t20-,21-,22+,23+,25-,26+,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 -CPD-13925 InChIKey SKJSIVQEPKBFTJ-HUWILPJBSA-N Marvin 26.1 7 2026-09-18 -CPD-13926 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H](C[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 -CPD-13926 InChI InChI=1S/C28H40O9/c1-13-20-10-19-11-21(34-15(3)29)14(2)24(27(19,7)8)25(36-17(5)31)26(37-18(6)32)28(20,9)23(33)12-22(13)35-16(4)30/h19-23,25-26,33H,1,10-12H2,2-9H3/t19-,20-,21+,22+,23+,25-,26+,28+/m1/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 -CPD-13926 InChIKey CNURLWAZNDLNMK-CNZAUHOSSA-N Marvin 26.1 7 2026-09-18 -CPD-13927 SMILE C\C(=C\NC([O-])=[NH2+])C(=O)OO C5H8N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-13927 InChI InChI=1S/C5H8N2O4/c1-3(4(8)11-10)2-7-5(6)9/h2,10H,1H3,(H3,6,7,9)/b3-2- C5H8N2O4 0 Marvin 26.1 7 2026-09-18 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C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13958 InChIKey JOZTVKXGCLUNKC-XXXNSVIPSA-K Marvin 26.1 7 2026-09-18 -CPD-13960 SMILE CC1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-13960 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9?,21-,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-13960 InChIKey QBQXQYSJPWXZJL-CPCYNKJXSA-N Marvin 26.1 7 2026-09-18 -CPD-13961 SMILE CC1OC(CCC1O)OC1CC2O[C@H](C)C1(O)c1c(O)c3C(=O)C4=C([C@@H]5OC(=O)C[C@@H]5O[C@H]4C)C(=O)c3c(O)c21 C28H30O12 0 Marvin 26.1 7 2026-09-18 -CPD-13961 InChI InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1 C28H30O12 0 Marvin 26.1 7 2026-09-18 -CPD-13961 InChIKey HLNZYALGGXMQQC-WFDKWETCSA-N Marvin 26.1 7 2026-09-18 -CPD-13962 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-18 -CPD-13962 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-18 -CPD-13962 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-18 -CPD-13963 SMILE C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-13963 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-13963 InChIKey FDWRIIDFYSUTDP-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 -CPD-13964 SMILE C[C@H]1O[C@H](O)C[C@](C)(O)[C@@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13964 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13964 InChIKey YQLFLCVNXSPEKQ-UCROKIRRSA-N Marvin 26.1 7 2026-09-18 -CPD-13965 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-13965 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-13965 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-18 -CPD-13966 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-18 -CPD-13966 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-18 -CPD-13966 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-18 -CPD-13967 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13967 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13967 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-18 -CPD-13969 SMILE C[C@@H]1O[C@H](O)C[C@@](C)(O)[C@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13969 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-13969 InChIKey YQLFLCVNXSPEKQ-ZTYPAOSTSA-N Marvin 26.1 7 2026-09-18 -CPD-13970 SMILE C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13970 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,17-/m1/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13970 InChIKey JOZTVKXGCLUNKC-RMNYBWTPSA-K Marvin 26.1 7 2026-09-18 -CPD-13971 SMILE C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-18 -CPD-13971 InChI InChI=1S/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5+,6+/m0/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-18 -CPD-13971 InChIKey BBMKQGIZNKEDOX-UNTFVMJOSA-O Marvin 26.1 7 2026-09-18 -CPD-13972 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-13972 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-13972 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-18 -CPD-13973 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-18 -CPD-13973 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-18 -CPD-13973 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-18 -CPD-13980 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13980 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13980 InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-18 -CPD-13981 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OCC2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13981 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11?,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13981 InChIKey QWDIAMULKXKCNE-RBDMLBJQSA-K Marvin 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InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 C43H76N2O14 2 Marvin 26.1 7 2026-09-18 -CPD-13983 InChIKey ACTOXUHEUCPTEW-JMRHEKERSA-P Marvin 26.1 7 2026-09-18 -CPD-13985 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13985 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13985 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-18 -CPD-13987 SMILE 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InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34?,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-18 -CPD-13988 InChIKey LRWRQTMTYVZKQW-KXDJUOJUSA-P Marvin 26.1 7 2026-09-18 -CPD-13989 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OCC1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13989 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11?,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-13989 InChIKey FHKRUUVTZNTHKJ-VJSSPGKJSA-K Marvin 26.1 7 2026-09-18 -CPD-13992 SMILE [O-]S(=O)(=O)c1ccccc1N=Nc1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13992 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2 C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-13992 InChIKey APPAXLRBULXMAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-13993 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 -CPD-13993 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-18 -CPD-13993 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-13994 SMILE CC1(C)[C@H]2CC[C@](C)(C2)C1=O C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-13994 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-13994 InChIKey LHXDLQBQYFFVNW-OIBJUYFYSA-N Marvin 26.1 7 2026-09-18 -CPD-13995 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-13995 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-13995 InChIKey DZVXRFMREAADPP-XKNYDFJKSA-N Marvin 26.1 7 2026-09-18 -CPD-13996 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-13996 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-13996 InChIKey USMNOWBWPHYOEA-NRPADANISA-N Marvin 26.1 7 2026-09-18 -CPD-13997 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-13997 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-13997 InChIKey VRKQBSISJQUWFI-QUYVBRFLSA-L Marvin 26.1 7 2026-09-18 -CPD-14 SMILE [O-]S(=O)(=O)SSS([O-])(=O)=O O6S4 -2 Marvin 26.1 7 2026-09-18 -CPD-14 InChI InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O6S4 -2 Marvin 26.1 7 2026-09-18 -CPD-14 InChIKey HPQYKCJIWQFJMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14000 SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14000 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14000 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -CPD-14001 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14001 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14001 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -CPD-14004 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3=Nc2c(S[*])c1C C17H18N4O9PS -2 Marvin 26.1 7 2026-09-18 -CPD-14005 SMILE Oc1ccc(\C=C\C([O-])=O)c(O)c1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14005 InChI InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1/b4-2+ C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14005 InChIKey HGEFWFBFQKWVMY-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -CPD-14009 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(C)=O C21H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-14009 InChI InChI=1S/C21H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20(2)22/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7-,11-10-,14-13- C21H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-14009 InChIKey UVMKZPUOJSJOEU-JPFHKJGASA-N Marvin 26.1 7 2026-09-18 -CPD-14010 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14010 InChI 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InChI=1S/C17H28N3O20P3/c1-6(22)18-10-14(38-41(28,29)30)12(25)7(4-21)37-16(10)39-43(33,34)40-42(31,32)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,31,32)(H,33,34)(H,19,23,27)(H2,28,29,30)/p-6/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H22N3O20P3 -6 Marvin 26.1 7 2026-09-18 -CPD-14021 InChIKey OGVYJNPFVHQJJS-CFRASDGPSA-H Marvin 26.1 7 2026-09-18 -CPD-14022 SMILE CC1=CCC(CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14022 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14022 InChIKey WUOACPNHFRMFPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14023 SMILE CC1=CC[C@@H](CC1)C(C)(C)O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14023 InChI InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14023 InChIKey WUOACPNHFRMFPN-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-14024 SMILE CC1=CCC2C(C1)C2(C)C C10H16 0 Marvin 26.1 7 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26.1 7 2026-09-18 -CPD-14032 InChIKey CECREIRZLPLYDM-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 -CPD-14033 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14033 InChI InChI=1S/C20H34O/c1-15(11-14-21)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18,21H,2,6-10,12-14H2,1,3-5H3/b15-11+/t17-,18+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14033 InChIKey NERNKRPBSOBEHC-HZEYQZKKSA-N Marvin 26.1 7 2026-09-18 -CPD-14034 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14034 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14034 InChIKey CECREIRZLPLYDM-LCLWPZTBSA-N Marvin 26.1 7 2026-09-18 -CPD-14035 SMILE CC(O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14035 InChI InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17+,19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14035 InChIKey CECREIRZLPLYDM-PIKOESSRSA-N Marvin 26.1 7 2026-09-18 -CPD-14036 SMILE CSCCCCCCCC[C@H](NO)C([O-])=O C11H22NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14036 InChI InChI=1S/C11H23NO3S/c1-16-9-7-5-3-2-4-6-8-10(12-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C11H22NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14036 InChIKey YUVSLMOWLXLZEG-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-14037 SMILE CSCCCCCCCC[C@H](N(O)O)C([O-])=O C11H22NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14037 InChI InChI=1S/C11H23NO4S/c1-17-9-7-5-3-2-4-6-8-10(11(13)14)12(15)16/h10,15-16H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C11H22NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14037 InChIKey HNSLELPGRITQOV-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-14038 SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14038 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InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-14042 InChIKey FTVWIRXFELQLPI-CYBMUJFWSA-N Marvin 26.1 7 2026-09-18 -CPD-14043 SMILE CSCCC[C@H](NO)C([O-])=O C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14043 InChI InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14043 InChIKey ICWHQHNAQWNMTM-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-14046 SMILE CSCCC[C@H](N(O)O)C([O-])=O C6H12NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14046 InChI InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14046 InChIKey CTFNBPCKMHCTPC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-14047 SMILE CSCCCC[C@H](NO)C([O-])=O C7H14NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14047 InChI InChI=1S/C7H15NO3S/c1-12-5-3-2-4-6(8-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C7H14NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14047 InChIKey UCJWADAPVIQJLU-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-14048 SMILE CSCCCC[C@H](N(O)O)C([O-])=O C7H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14048 InChI InChI=1S/C7H15NO4S/c1-13-5-3-2-4-6(7(9)10)8(11)12/h6,11-12H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14048 InChIKey QUWOJKUKIVDGKY-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-14049 SMILE CSCCCCC[C@H](NO)C([O-])=O C8H16NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14049 InChI InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 C8H16NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14049 InChIKey JCEAPZJPOHTKKJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-14050 SMILE CSCCCCC[C@H](N(O)O)C([O-])=O C8H16NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14050 InChI InChI=1S/C8H17NO4S/c1-14-6-4-2-3-5-7(8(10)11)9(12)13/h7,12-13H,2-6H2,1H3,(H,10,11)/p-1/t7-/m0/s1 C8H16NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14050 InChIKey PBLLFERESQOVTJ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-14051 SMILE CSCCCCCC[C@H](NO)C([O-])=O C9H18NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14051 InChI InChI=1S/C9H19NO3S/c1-14-7-5-3-2-4-6-8(10-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-14051 InChIKey CGCGAIDHWUSRHO-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-14052 SMILE CSCCCCCC[C@H](N(O)O)C([O-])=O C9H18NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14052 InChI InChI=1S/C9H19NO4S/c1-15-7-5-3-2-4-6-8(9(11)12)10(13)14/h8,13-14H,2-7H2,1H3,(H,11,12)/p-1/t8-/m0/s1 C9H18NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-14052 InChIKey BMIHHOYYQXWVEG-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-14053 SMILE C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-14053 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6-/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-14053 InChIKey FNKQXYHWGSIFBK-RPDRRWSUSA-O Marvin 26.1 7 2026-09-18 -CPD-14054 SMILE C[C@H](O)[C@@H](O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-14054 InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3-,4+,6+/m0/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-14054 InChIKey FNKQXYHWGSIFBK-MRKVFDINSA-O Marvin 26.1 7 2026-09-18 -CPD-14057 SMILE CN(C)CC[NH+](C)C C6H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-14057 InChI InChI=1S/C6H16N2/c1-7(2)5-6-8(3)4/h5-6H2,1-4H3/p+1 C6H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-14057 InChIKey KWYHDKDOAIKMQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14061 SMILE CC1(C)[C@@H]2CC(=O)[C@@]1(C)CC2=O C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-14061 InChI InChI=1S/C10H14O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10-/m1/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-14061 InChIKey UDIUFGIXIGLRSM-LHLIQPBNSA-N Marvin 26.1 7 2026-09-18 -CPD-14062 SMILE CC1(C)[C@@H]2CC(=O)[C@@]1(C)C[C@H]2O C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14062 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14062 InChIKey DJQYBVLXBVJHMU-BRDIYROLSA-N Marvin 26.1 7 2026-09-18 -CPD-14063 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14063 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14063 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14064 SMILE O=C1CC2C=CCC12 C7H8O 0 Marvin 26.1 7 2026-09-18 -CPD-14064 InChI InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 C7H8O 0 Marvin 26.1 7 2026-09-18 -CPD-14064 InChIKey LNLLHUHPGPKRBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14065 SMILE CC(C)[C@@]12C[C@H]1[C@@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14065 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-14065 InChIKey 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HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-18 -CPD-14070 SMILE Oc1cc(CC=C)cc(Oc2ccc(CC=C)cc2)c1O C18H18O3 0 Marvin 26.1 7 2026-09-18 -CPD-14070 InChI InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O3 0 Marvin 26.1 7 2026-09-18 -CPD-14070 InChIKey OPGPFZQBCIAFLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14071 SMILE CCCc1ccc(Oc2cc(CCC)cc(O)c2O)cc1 C18H22O3 0 Marvin 26.1 7 2026-09-18 -CPD-14071 InChI InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3 C18H22O3 0 Marvin 26.1 7 2026-09-18 -CPD-14071 InChIKey OGJJXRXSJDUVGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14072 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14072 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14072 InChIKey JODIKEOQZLFXPK-VJDKUWHASA-L Marvin 26.1 7 2026-09-18 -CPD-14074 SMILE [O-]C(=O)C1=CCC=NC1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-14074 InChI InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h2-3H,1,4H2,(H,8,9)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-14074 InChIKey JITCDRVJVQGRRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14075 SMILE C1[NH2+]C=CC=C1 C5H8N 1 Marvin 26.1 7 2026-09-18 -CPD-14075 InChI InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2/p+1 C5H8N 1 Marvin 26.1 7 2026-09-18 -CPD-14075 InChIKey MMWRGWQTAMNAFC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14076 SMILE C[NH+]1CCC[C@H]1C1C=CC[NH+]=C1 C10H18N2 2 Marvin 26.1 7 2026-09-18 -CPD-14076 InChI InChI=1S/C10H16N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,8-10H,3,5-7H2,1H3/p+2/t9?,10-/m0/s1 C10H18N2 2 Marvin 26.1 7 2026-09-18 -CPD-14076 InChIKey FHQCTCOXKBQXGN-AXDSSHIGSA-P Marvin 26.1 7 2026-09-18 -CPD-14077 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14077 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14077 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14078 SMILE Oc1cccnc1O C5H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14078 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14078 InChIKey GGOZGYRTNQBSSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14079 SMILE COc1ccnc(OC)n1 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-14079 InChI InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3 C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-14079 InChIKey KEVRHVMWBKFGLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14080 SMILE [O-]C(=O)C[NH+](CC([O-])=O)C1CCCCC1[NH+](CC([O-])=O)CC([O-])=O C14H20N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-14080 InChI InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H20N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-14080 InChIKey FCKYPQBAHLOOJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14081 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-14081 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-14081 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -CPD-14082 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-14082 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-14082 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14083 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-14083 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-14083 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14086 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14086 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14086 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-18 -CPD-14087 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-14087 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-14087 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-18 -CPD-14088 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14088 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14088 InChIKey UOJPTUWXHXNLDB-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 -CPD-14089 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14089 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14089 InChIKey UOJPTUWXHXNLDB-JTQLQIEISA-K Marvin 26.1 7 2026-09-18 -CPD-14090 SMILE [NH3+][C@@H](CCCCN=C([O-])[C@H]1CCC=N1)C([O-])=O C11H18N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14090 InChI InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/p-1/t8-,9+/m0/s1 C11H18N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14090 InChIKey HFVPBQOSFYXKQZ-DTWKUNHWSA-M Marvin 26.1 7 2026-09-18 -CPD-14091 SMILE C[NH+]1CCC=C1c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -CPD-14091 InChI InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -CPD-14091 InChIKey TVKHGXPZBZKXFM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14092 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14092 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14092 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14093 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-14093 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-14093 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-18 -CPD-14094 SMILE [O-]C(=O)CCC(=O)c1cccnc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-14094 InChI InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-14094 InChIKey JGSUNMCABQUBOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14095 SMILE C[NH2+]\C=C\CC(=O)c1cccnc1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14095 InChI InChI=1S/C10H12N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2-4,6-8,11H,5H2,1H3/p+1/b6-3+ C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14095 InChIKey WHAUNCLSZCNCTE-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-18 -CPD-14096 SMILE Oc1ccc(cn1)C(=O)CCC([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-14096 InChI InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-14096 InChIKey OMAJIMAYOJBLJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14097 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C11H25N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-14097 InChI InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/p+1/t8-,9+/m1/s1 C11H25N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-14097 InChIKey AOOVWOOUTNDWMA-BDAKNGLRSA-O Marvin 26.1 7 2026-09-18 -CPD-14098 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-14098 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-14098 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-14100 SMILE O=CCCC(=O)c1cccnc1 C9H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14100 InChI InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14100 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14101 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14101 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14101 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -CPD-14102 SMILE OCc1ccco1 C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-14102 InChI InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-14102 InChIKey XPFVYQJUAUNWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14103 SMILE OCc1ccc(o1)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14103 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14103 InChIKey PCSKKIUURRTAEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14104 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14104 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14104 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14105 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-14105 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-14105 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC(=O)O1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14109 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14109 InChIKey INLPMDVWMSUUGE-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -CPD-14112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)CCC([O-])=O C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14112 InChI InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14112 InChIKey QYHKIXYHXCJHTR-CITAKDKDSA-H Marvin 26.1 7 2026-09-18 -CPD-14114 SMILE O[C@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-14114 InChI InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2/t13-,15+/m0/s1 C15H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-14114 InChIKey YOSDNAMJVOLJKI-DZGCQCFKSA-N Marvin 26.1 7 2026-09-18 -CPD-14115 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14115 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14115 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -CPD-14116 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14116 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10-,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14116 InChIKey CPZOFDVOYWJRNZ-IOJHDDLYSA-K Marvin 26.1 7 2026-09-18 -CPD-14117 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14117 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7-,8-,10-,11-,12-,13-/m1/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14117 InChIKey DPJKHFICSGCNIR-GFIXSNHQSA-K Marvin 26.1 7 2026-09-18 -CPD-14118 SMILE CN1c2[nH]c([O-])nc2C(=O)N(C)C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14118 InChI InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14118 InChIKey OTSBKHHWSQYEHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14119 SMILE CN1C([O-])=Nc2[nH]c([O-])nc2C1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-14119 InChI InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-14119 InChIKey QFDRTQONISXGJA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14120 SMILE O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-14120 InChI InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-14120 InChIKey GZYCZKBRQBKGJW-FSZQNWAESA-N Marvin 26.1 7 2026-09-18 -CPD-14122 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-14122 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-14122 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-18 -CPD-14123 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-18 -CPD-14123 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-18 -CPD-14123 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-18 -CPD-14125 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -CPD-14125 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-18 -CPD-14125 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-18 -CPD-14126 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -CPD-14126 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-18 -CPD-14126 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-18 -CPD-14127 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-14127 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-14127 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 -CPD-14128 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-18 -CPD-14128 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-18 -CPD-14128 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-18 -CPD-14129 SMILE Nc1ccc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-14129 InChI InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-14129 InChIKey NFPYJDZQOKCYIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14130 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14130 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14130 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-18 -CPD-14131 SMILE [NH3+]\C(=C\C=C(\C=O)C([O-])=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14131 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)2-1-4(3-9)6(10)11/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b4-1-,5-2+ C7H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14131 InChIKey DFTXITSJQUCPBX-AGRHYVPTSA-M Marvin 26.1 7 2026-09-18 -CPD-14132 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14132 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-14132 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-18 -CPD-14133 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD-14133 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD-14133 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-18 -CPD-14135 SMILE Nc1ccc(O)cc1O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14135 InChI InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14135 InChIKey ROCVGJLXIARCAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14136 SMILE [O-]C(=O)c1ccc(nc1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-14136 InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-14136 InChIKey LVPMIMZXDYBCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14137 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-18 -CPD-14137 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-18 -CPD-14137 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-18 -CPD-14138 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -CPD-14138 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -CPD-14138 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-18 -CPD-14139 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-14139 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-14139 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-18 -CPD-14140 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-14140 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-14140 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-18 -CPD-14141 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -CPD-14141 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -CPD-14141 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-18 -CPD-14142 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -CPD-14142 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-18 -CPD-14142 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-18 -CPD-14143 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14143 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14143 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-18 -CPD-14144 SMILE Oc1ccccc1-c1ccccc1O C12H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-14144 InChI InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-14144 InChIKey IMHDGJOMLMDPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14147 SMILE CCCc1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-14147 InChI InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-14147 InChIKey LCHYEKKJCUJAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14149 SMILE CCCC(=O)\C=C/C=C(\O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14149 InChI InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3-,8-6- C9H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14149 InChIKey XUNCLPUITPERRV-NIOMPZRHSA-M Marvin 26.1 7 2026-09-18 -CPD-14150 SMILE CC(C)c1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-14150 InChI InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-18 -CPD-14150 InChIKey CRBJBYGJVIBWIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14151 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-14151 InChI InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-14151 InChIKey XLZHGKDRKSKCAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14152 SMILE N=C1C=CC=CC1=O C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-14152 InChI InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-14152 InChIKey PEARLFKWERPXDA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14153 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -CPD-14153 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-18 -CPD-14153 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-18 -CPD-14154 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14154 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14154 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-18 -CPD-14155 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -CPD-14155 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-18 -CPD-14155 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-18 -CPD-14156 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-14156 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-14156 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-18 -CPD-14157 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O11 5 Marvin 26.1 7 2026-09-18 -CPD-14157 InChI InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H46N5O11 5 Marvin 26.1 7 2026-09-18 -CPD-14157 InChIKey XZNUGFQTQHRASN-XQENGBIVSA-S Marvin 26.1 7 2026-09-18 -CPD-14158 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -CPD-14158 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-18 -CPD-14158 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-18 -CPD-14159 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-18 -CPD-14159 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-18 -CPD-14159 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-18 -CPD-14160 SMILE [NH3+][C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C19H40N5O11 3 Marvin 26.1 7 2026-09-18 -CPD-14160 InChI InChI=1S/C19H37N5O11/c20-5-1-6(21)16(14(29)15(5)34-17-7(22)2-8(26)9(3-25)32-17)35-18-13(28)11(23)12(27)10(33-18)4-31-19(24)30/h5-18,25-29H,1-4,20-23H2,(H2,24,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H40N5O11 3 Marvin 26.1 7 2026-09-18 -CPD-14160 InChIKey SKEYIZNDTHRXMS-PBSUHMDJSA-Q Marvin 26.1 7 2026-09-18 -CPD-14161 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)O1 C18H42N5O8 5 Marvin 26.1 7 2026-09-18 -CPD-14161 InChI InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O8 5 Marvin 26.1 7 2026-09-18 -CPD-14161 InChIKey JJCQSGDBDPYCEO-XVZSLQNASA-S Marvin 26.1 7 2026-09-18 -CPD-14162 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H48N6O10 4 Marvin 26.1 7 2026-09-18 -CPD-14162 InChI InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+4/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 C22H48N6O10 4 Marvin 26.1 7 2026-09-18 -CPD-14162 InChIKey MKKYBZZTJQGVCD-XTCKQBCOSA-R Marvin 26.1 7 2026-09-18 -CPD-14164 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-14164 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-14164 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14165 SMILE O\C(=C/C=C/C(=O)c1cccc(O)c1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-14165 InChI InChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6- C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-14165 InChIKey JFQLMGJVLFOTFW-QXYPORFMSA-M Marvin 26.1 7 2026-09-18 -CPD-14166 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -CPD-14166 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-18 -CPD-14166 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 -CPD-14167 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -CPD-14167 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-18 -CPD-14167 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 -CPD-14168 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -CPD-14168 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-18 -CPD-14168 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-18 -CPD-14169 SMILE Oc1ccc(O)c(c1)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-14169 InChI InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-14169 InChIKey XCZKKZXWDBOGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14170 SMILE CCc1ccccc1O C8H10O 0 Marvin 26.1 7 2026-09-18 -CPD-14170 InChI InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -CPD-14170 InChIKey IXQGCWUGDFDQMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14171 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-14171 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-14171 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14172 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-14172 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-14172 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14173 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14173 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14173 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14174 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-18 -CPD-14174 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-18 -CPD-14174 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14175 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-18 -CPD-14175 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-18 -CPD-14175 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-18 -CPD-14176 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-18 -CPD-14176 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-18 -CPD-14176 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-18 -CPD-14177 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-18 -CPD-14177 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-18 -CPD-14177 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-18 -CPD-14178 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -CPD-14178 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-18 -CPD-14178 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-18 -CPD-14180 SMILE CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14180 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14180 InChIKey UNOCSJVDJYDPTN-XSSZXYGBSA-N Marvin 26.1 7 2026-09-18 -CPD-14185 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-18 -CPD-14185 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-18 -CPD-14185 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-18 -CPD-14186 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H48N4O16 2 Marvin 26.1 7 2026-09-18 -CPD-14186 InChI InChI=1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+2/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H48N4O16 2 Marvin 26.1 7 2026-09-18 -CPD-14186 InChIKey BTGHERUFBGVQJR-KVQCZYKRSA-P Marvin 26.1 7 2026-09-18 -CPD-14187 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H47N4O15 3 Marvin 26.1 7 2026-09-18 -CPD-14187 InChI InChI=1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+3/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H47N4O15 3 Marvin 26.1 7 2026-09-18 -CPD-14187 InChIKey VCHIDEKSPVNIGR-VZXHOKRSSA-Q Marvin 26.1 7 2026-09-18 -CPD-14188 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]1O C23H46N4O15 4 Marvin 26.1 7 2026-09-18 -CPD-14188 InChI InChI=1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H46N4O15 4 Marvin 26.1 7 2026-09-18 -CPD-14188 InChIKey CRRIWJLXIQKIRW-VZXHOKRSSA-R Marvin 26.1 7 2026-09-18 -CPD-14189 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]1O C17H35N3O14P 1 Marvin 26.1 7 2026-09-18 -CPD-14189 InChI InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H35N3O14P 1 Marvin 26.1 7 2026-09-18 -CPD-14189 InChIKey IEKDKSCVBGZPST-VVPCINPTSA-O Marvin 26.1 7 2026-09-18 -CPD-14191 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)C1O C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -CPD-14191 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17?,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-18 -CPD-14191 InChIKey YGLNWHGPOZHVMV-NFQIMPJESA-O Marvin 26.1 7 2026-09-18 -CPD-14193 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-14193 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-14193 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-18 -CPD-14195 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14195 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14195 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N Marvin 26.1 7 2026-09-18 -CPD-14196 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14196 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14196 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-18 -CPD-14197 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-18 -CPD-14197 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-18 -CPD-14197 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-18 -CPD-14198 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C=C3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14198 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h16-18,20-24,28H,6-15H2,1-5H3/t18-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14198 InChIKey YYRXEPHIVZZZRW-BSXOSYDZSA-N Marvin 26.1 7 2026-09-18 -CPD-14199 SMILE CC(C)CCC[C@@H](C)C1CCC2[C@@]34O[C@@H]3CC3C[C@@H](O)CC[C@]3(C)C4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-14199 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19?,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-14199 InChIKey JUEGMZBKIWIYAP-AIHIOHONSA-N Marvin 26.1 7 2026-09-18 -CPD-142 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-142 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-142 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14200 SMILE C[C@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-14200 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-14200 InChIKey VMYXUZSZMNBRCN-CQSZACIVSA-N Marvin 26.1 7 2026-09-18 -CPD-14201 SMILE C[C@@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-14201 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m0/s1 C15H22 0 Marvin 26.1 7 2026-09-18 -CPD-14201 InChIKey VMYXUZSZMNBRCN-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-14202 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14202 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14202 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-18 -CPD-14203 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14203 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14203 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-18 -CPD-14205 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14205 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14205 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 -CPD-14206 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14206 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14206 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-18 -CPD-14207 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-18 -CPD-14207 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-18 -CPD-14207 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-18 -CPD-14208 SMILE CC(O)[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O C18H37N3O11 2 Marvin 26.1 7 2026-09-18 -CPD-14208 InChI InChI=1S/C18H35N3O11/c1-4(22)14-11(26)10(25)8(21)17(30-14)31-15-5(19)2-6(20)16(13(15)28)32-18-12(27)9(24)7(23)3-29-18/h4-18,22-28H,2-3,19-21H2,1H3/p+2/t4?,5-,6+,7+,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18+/m0/s1 C18H37N3O11 2 Marvin 26.1 7 2026-09-18 -CPD-14208 InChIKey AMZLXMARJVOBPW-ZMIZJJJXSA-P Marvin 26.1 7 2026-09-18 -CPD-14209 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14209 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14209 InChIKey BRZYSWJRSDMWLG-CAXSIQPQSA-Q Marvin 26.1 7 2026-09-18 -CPD-1421 SMILE Cc1ccccc1C C8H10 0 Marvin 26.1 7 2026-09-18 -CPD-1421 InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 -CPD-1421 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14210 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14210 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14210 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-18 -CPD-14211 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14211 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14211 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-18 -CPD-14212 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14212 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9+,10-,11+,12-,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14212 InChIKey XUFIWSHGXVLULG-BSBKYKEKSA-S Marvin 26.1 7 2026-09-18 -CPD-14213 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14213 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14213 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-18 -CPD-14214 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14214 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-18 -CPD-14214 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-18 -CPD-14215 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14215 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-18 -CPD-14215 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-18 -CPD-14216 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14216 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-14216 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-18 -CPD-14217 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C19H42N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14217 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-17(13(28)16(19)23-2)32-14-6(21)3-7(22)15(12(14)27)33-18-11(26)10(25)9(24)8(4-20)31-18/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8-,9-,10+,11-,12-,13-,14+,15-,16-,17-,18-,19+/m1/s1 C19H42N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14217 InChIKey RHRAMPXHWHSKQB-GGEUKFTFSA-R Marvin 26.1 7 2026-09-18 -CPD-14218 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C20H44N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14218 InChI InChI=1S/C20H40N4O10/c1-6(21)14-10(26)9(25)11(27)19(32-14)34-16-8(23)4-7(22)15(12(16)28)33-18-13(29)17(24-3)20(2,30)5-31-18/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1 C20H44N4O10 4 Marvin 26.1 7 2026-09-18 -CPD-14218 InChIKey ABCLPPNEPBAKRL-YVAQTOMNSA-R Marvin 26.1 7 2026-09-18 -CPD-14219 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-18 -CPD-14219 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-18 -CPD-14219 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-18 -CPD-1422 SMILE Cc1ccc(C)cc1 C8H10 0 Marvin 26.1 7 2026-09-18 -CPD-1422 InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 -CPD-1422 InChIKey URLKBWYHVLBVBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14220 SMILE CCCCCCCCCCCCCCCCCC=C C19H38 0 Marvin 26.1 7 2026-09-18 -CPD-14220 InChI InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 C19H38 0 Marvin 26.1 7 2026-09-18 -CPD-14220 InChIKey NHLUYCJZUXOUBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14221 SMILE CC(C)CCCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-18 -CPD-14221 InChI InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-18 -CPD-14221 InChIKey MIFZKKJXDFCYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14222 SMILE CCC(C)CCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-18 -CPD-14222 InChI InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-18 -CPD-14222 InChIKey NRDJNVMOHMXHHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14223 SMILE CCCCCCCCCCCCCCCC=C C17H34 0 Marvin 26.1 7 2026-09-18 -CPD-14223 InChI InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 C17H34 0 Marvin 26.1 7 2026-09-18 -CPD-14223 InChIKey ADOBXTDBFNCOBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14225 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-14225 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-14225 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-18 -CPD-14226 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-14226 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-14226 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 -CPD-14227 SMILE CCCCCCCCCCCCCC=C C15H30 0 Marvin 26.1 7 2026-09-18 -CPD-14227 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 C15H30 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14256 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-18 -CPD-14257 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 -CPD-14257 InChI InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-5/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-18 -CPD-14257 InChIKey YKMPJLRXZZMPEK-PTNPFIJJSA-I Marvin 26.1 7 2026-09-18 -CPD-14258 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 -CPD-14258 InChI InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-8/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101-,102+,103-,104-,105-/m1/s1 C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-18 -CPD-14258 InChIKey YGYQMWIRLGPSQQ-BRXZKMRRSA-F Marvin 26.1 7 2026-09-18 -CPD-14259 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-18 -CPD-14259 InChI InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-8/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105+,106-,107-,108-,109+,110-,111+/m1/s1 C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-18 -CPD-14259 InChIKey UNWLHBGOABGYBQ-DZBHWJKISA-F Marvin 26.1 7 2026-09-18 -CPD-14260 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14260 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14260 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 -CPD-14261 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14261 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+ C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14261 InChIKey FJYZTSTYDFHWJY-PFRWBQKDSA-N Marvin 26.1 7 2026-09-18 -CPD-14262 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-18 -CPD-14262 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+ C32H54 0 Marvin 26.1 7 2026-09-18 -CPD-14262 InChIKey YIERDWVPDSIPLW-PTFXNVDKSA-N Marvin 26.1 7 2026-09-18 -CPD-14263 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14263 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16-,28-17+,29-21+,30-22- C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14263 InChIKey ANCCRFGXJYBRIW-HONCBSOGSA-N Marvin 26.1 7 2026-09-18 -CPD-14264 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-18 -CPD-14264 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15-,28-16+,29-19+,30-20- C32H54 0 Marvin 26.1 7 2026-09-18 -CPD-14264 InChIKey LYHFPFHWBXEUPX-UUAIHUMISA-N Marvin 26.1 7 2026-09-18 -CPD-14266 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCC C23H46 0 Marvin 26.1 7 2026-09-18 -CPD-14266 InChI InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- C23H46 0 Marvin 26.1 7 2026-09-18 -CPD-14266 InChIKey IGOWHGRNPLFNDJ-ZPHPHTNESA-N Marvin 26.1 7 2026-09-18 -CPD-14267 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC=O C24H46O 0 Marvin 26.1 7 2026-09-18 -CPD-14267 InChI InChI=1S/C24H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- C24H46O 0 Marvin 26.1 7 2026-09-18 -CPD-14267 InChIKey FOJRCTPWZIJOIP-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-14268 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O C24H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14268 InChI InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9- C24H45O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14268 InChIKey GWHCXVQVJPWHRF-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-14269 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14269 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14269 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 -CPD-14270 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-14270 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32(33)34-31-29-27-25-23-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-14270 InChIKey GFFYHZLIDINABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14271 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14271 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14271 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -CPD-14273 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14273 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14273 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-18 -CPD-14274 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14274 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14274 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 -CPD-14275 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14275 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14275 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-18 -CPD-14276 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14276 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14276 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-18 -CPD-14277 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14277 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14277 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-18 -CPD-14278 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14278 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14278 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-18 -CPD-14280 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14280 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14280 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-18 -CPD-14281 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14281 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14281 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-18 -CPD-14282 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14282 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14282 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-18 -CPD-14283 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14283 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14283 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-18 -CPD-14289 SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C33H56 0 Marvin 26.1 7 2026-09-18 -CPD-14289 InChI InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24,28-31H,1-2,4,11,14,16-21,23H2,3,5-10,12H3/b24-22+,27-15+ C33H56 0 Marvin 26.1 7 2026-09-18 -CPD-14289 InChIKey GUAPAZWRZCOQGT-JQUYWNEBSA-N Marvin 26.1 7 2026-09-18 -CPD-14291 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14291 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36?,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14291 InChIKey ZDRKXADSROCWCG-LURPFOQRSA-I Marvin 26.1 7 2026-09-18 -CPD-14292 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14292 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C22H41O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14292 InChIKey DPUOLQHDNGRHBS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-14293 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14293 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14293 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 -CPD-14295 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14295 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66+,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14295 InChIKey ZFCXXZJITFLNKV-BRIMUYPFSA-J Marvin 26.1 7 2026-09-18 -CPD-14296 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14296 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-75-67(79-63(15)83)74(66(61(13)94-75)78-62(14)82)98-77-72(88)70(86)73(65(49-81)96-77)97-76-71(87)69(85)68(84)64(48-80)95-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73+,74+,75-,76-,77-/m1/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14296 InChIKey YLBMEMMUCQFJPH-QOXIPRKZSA-J Marvin 26.1 7 2026-09-18 -CPD-14297 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14297 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66-,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14297 InChIKey ZFCXXZJITFLNKV-HJVXFRPISA-J Marvin 26.1 7 2026-09-18 -CPD-14298 SMILE [O-]C(=O)C(=O)\C=C\CC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14298 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ C12H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14298 InChIKey QPGAZPBFRAAJBD-XBXARRHUSA-M Marvin 26.1 7 2026-09-18 -CPD-143 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-18 -CPD-143 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-18 -CPD-143 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14300 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14300 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14300 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 -CPD-14301 SMILE CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14301 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-14301 InChIKey UNOCSJVDJYDPTN-FWWHASMVSA-N Marvin 26.1 7 2026-09-18 -CPD-14303 SMILE C[NH2+][C@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14303 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14303 InChIKey GDFAOVXKHJXLEI-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD-14304 SMILE CC1(C)[C@H]2CC(=O)[C@]1(C)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-14304 InChI InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3/t6-,10+ C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-14304 InChIKey PCEVUTCFZAQRKV-XGAOUMNUSA-N Marvin 26.1 7 2026-09-18 -CPD-14305 SMILE CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14305 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14305 InChIKey URJCZGFYOSRITQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-14306 SMILE CC1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14306 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6?,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14306 InChIKey VRCGDJCVKWWRME-MLWJPKLSSA-M Marvin 26.1 7 2026-09-18 -CPD-14307 SMILE C[C@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14307 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14307 InChIKey VRCGDJCVKWWRME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -CPD-14308 SMILE C[C@@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14308 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14308 InChIKey VRCGDJCVKWWRME-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 -CPD-14310 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-18 -CPD-14310 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-18 -CPD-14310 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-18 -CPD-14311 SMILE C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1 C35H58O 0 Marvin 26.1 7 2026-09-18 -CPD-14311 InChI InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30+,32+,33-,34+,35-/m1/s1 C35H58O 0 Marvin 26.1 7 2026-09-18 -CPD-14311 InChIKey XKBZJGQFALBSTF-ZCSSEQLUSA-N Marvin 26.1 7 2026-09-18 -CPD-14312 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-14312 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-14312 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-18 -CPD-14317 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-14317 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-14317 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14318 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14318 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14318 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 -CPD-14319 SMILE Oc1ccc2[nH]cc(-c3cc(c([nH]3)C([O-])=O)-c3c[nH]c4ccccc34)c2c1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14319 InChI InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14319 InChIKey HNIIMOJBRIPGHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14320 SMILE [O-]C(=O)c1[nH]c(cc1-c1c[nH]c2ccccc12)-c1c[nH]c2ccccc12 C21H14N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14320 InChI InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1 C21H14N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14320 InChIKey SFLGFRJGKHRRID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14321 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-14321 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-14321 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14322 SMILE O=C1N=C(C=C1c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C20H13N3O 0 Marvin 26.1 7 2026-09-18 -CPD-14322 InChI InChI=1S/C20H13N3O/c24-20-14(15-10-21-17-7-3-1-5-12(15)17)9-19(23-20)16-11-22-18-8-4-2-6-13(16)18/h1-11,21-22H C20H13N3O 0 Marvin 26.1 7 2026-09-18 -CPD-14322 InChIKey FJERIADMHRRYAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14323 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccccc12 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14323 InChI InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14323 InChIKey YNGCGCMGWQFYIK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14324 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccc(O)cc12 C21H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14324 InChI InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1 C21H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14324 InChIKey AVEFAUDTSHGJQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14325 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-14325 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-14325 InChIKey XFTRTWQBIOMVPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14328 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14328 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14328 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 -CPD-14329 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14329 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14329 InChIKey QPRQNCDEPWLQRO-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 -CPD-14330 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-18 -CPD-14330 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-18 -CPD-14330 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-18 -CPD-14331 SMILE C[C@@H]1CCC(C)(C)C(\C=C\C(\C)=C\C=C/C(/C)=C/C=O)=C1C C21H30O 0 Marvin 26.1 7 2026-09-18 -CPD-14331 InChI InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,15,18H,12,14H2,1-6H3/b9-7-,11-10+,16-8+,17-13+/t18-/m1/s1 C21H30O 0 Marvin 26.1 7 2026-09-18 -CPD-14331 InChIKey CQQHREZJJCEPAW-BPYOLVTBSA-N Marvin 26.1 7 2026-09-18 -CPD-14332 SMILE CC(C)=CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-18 -CPD-14332 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-18 -CPD-14332 InChIKey MQCJHQBRIPSIKA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14334 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14334 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14334 InChIKey QPRQNCDEPWLQRO-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-18 -CPD-14335 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14335 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-14335 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 -CPD-14337 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14337 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14337 InChIKey OBODKGDXEIUEIH-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-18 -CPD-14338 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14338 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14338 InChIKey OBODKGDXEIUEIH-IRVDFSNZSA-N Marvin 26.1 7 2026-09-18 -CPD-14339 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14339 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14339 InChIKey OBODKGDXEIUEIH-NIKQCJNBSA-N Marvin 26.1 7 2026-09-18 -CPD-14340 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C[C@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14340 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-14340 InChIKey OBODKGDXEIUEIH-GQSKFBJNSA-N Marvin 26.1 7 2026-09-18 -CPD-14342 SMILE C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C=C(C)CC[C@@]123 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14342 InChI InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14342 InChIKey BWAXOYJGXIEEOE-RGCMKSIDSA-N Marvin 26.1 7 2026-09-18 -CPD-14343 SMILE [O-]C(=O)C(=O)\C=C1/OC(=O)C=C1 C7H3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-14343 InChI InChI=1S/C7H4O5/c8-5(7(10)11)3-4-1-2-6(9)12-4/h1-3H,(H,10,11)/p-1/b4-3- C7H3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-14343 InChIKey DDHFXYAKWRQJJH-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-18 -CPD-14347 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-18 -CPD-14348 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-18 -CPD-14348 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 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InChI=1S/C39H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14392 InChIKey DDHCSALWDPRVCN-USWKVXSKSA-I Marvin 26.1 7 2026-09-18 -CPD-14393 SMILE CCCCCCCCC\C=C/CCCCC([O-])=O C16H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14393 InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/p-1/b11-10- C16H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14393 InChIKey NNNVXFKZMRGJPM-KHPPLWFESA-M Marvin 26.1 7 2026-09-18 -CPD-14394 SMILE 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2026-09-18 -CPD-14400 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-14400 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-18 -CPD-14401 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-14401 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-14401 InChIKey HKSHEXWQPGOEAT-ZKINDDDQSA-N Marvin 26.1 7 2026-09-18 -CPD-14402 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-14402 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-14402 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-18 -CPD-14404 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14404 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14404 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 -CPD-14405 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14405 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14405 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-18 -CPD-14406 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14406 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14406 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-18 -CPD-14407 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14407 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14407 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-18 -CPD-14415 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-14415 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-14415 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -CPD-14416 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -CPD-14416 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -CPD-14416 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 -CPD-14417 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 -CPD-14417 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 -CPD-14417 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-18 -CPD-14419 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14419 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14419 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-18 -CPD-14420 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14420 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14420 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-18 -CPD-14422 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14422 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14422 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-18 -CPD-14423 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14423 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14423 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 -CPD-14424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14424 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14424 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-18 -CPD-14425 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14425 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14425 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-18 -CPD-14426 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14426 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14426 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-18 -CPD-14427 SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-14427 InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-14427 InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14428 SMILE OC[C@H]1O[C@@H](Oc2c(O)ccc3C=CC(=O)Oc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14428 InChI InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14428 InChIKey MMPBHSBVPREJQC-GCJOFGIHSA-N Marvin 26.1 7 2026-09-18 -CPD-14429 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14429 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14429 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 -CPD-14430 SMILE COc1c(O)ccc2C=CC(=O)Oc12 C10H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-14430 InChI InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-14430 InChIKey HAQWEMHXSIRYBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14431 SMILE OC[C@H]1O[C@@H](OC2=CC(=O)Oc3c(O)cccc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14431 InChI InChI=1S/C15H16O9/c16-5-9-11(19)12(20)13(21)15(23-9)22-8-4-10(18)24-14-6(8)2-1-3-7(14)17/h1-4,9,11-13,15-17,19-21H,5H2/t9-,11-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14431 InChIKey ZVNAIDGAINTZFZ-VWKSAYTASA-N Marvin 26.1 7 2026-09-18 -CPD-14432 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14432 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14432 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -CPD-14434 SMILE 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InChIKey KLQXKYZBJWERSF-YUMQZZPRSA-J Marvin 26.1 7 2026-09-18 -CPD-14437 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H15N4O6 -5 Marvin 26.1 7 2026-09-18 -CPD-14437 InChI InChI=1S/C12H20N4O6/c1-6(17)15-7(2-4-9(13)18)11(20)16-8(12(21)22)3-5-10(14)19/h7-8H,2-5H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)(H,21,22)/p-5/t7-,8-/m0/s1 C12H15N4O6 -5 Marvin 26.1 7 2026-09-18 -CPD-14437 InChIKey KKQQDQHEOLWKFV-YUMQZZPRSA-I Marvin 26.1 7 2026-09-18 -CPD-14441 SMILE C\C=C\C(=O)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14441 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2+ C5H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14441 InChIKey IWARWSDDJHGZOW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -CPD-14442 SMILE CC(O)\C=C(/O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14442 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h2-3,6-7H,1H3,(H,8,9)/p-1/b4-2- C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14442 InChIKey WGHYUNJQQDIHSV-RQOWECAXSA-M Marvin 26.1 7 2026-09-18 -CPD-14443 SMILE O[C@H]1C[C@H](N=C(C1)C([O-])=O)C([O-])=O C7H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-14443 InChI InChI=1S/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h3-4,9H,1-2H2,(H,10,11)(H,12,13)/p-2/t3-,4-/m0/s1 C7H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-14443 InChIKey DVTPRYHENFBCII-IMJSIDKUSA-L Marvin 26.1 7 2026-09-18 -CPD-14445 SMILE Cc1cc(CSC(=[NH2+])NC(N)=[NH2+])c(C)cc1CSC(=[NH2+])NC(N)=[NH2+] C14H26N8S2 4 Marvin 26.1 7 2026-09-18 -CPD-14445 InChI InChI=1S/C14H22N8S2/c1-7-3-10(6-24-14(20)22-12(17)18)8(2)4-9(7)5-23-13(19)21-11(15)16/h3-4H,5-6H2,1-2H3,(H5,15,16,19,21)(H5,17,18,20,22)/p+4 C14H26N8S2 4 Marvin 26.1 7 2026-09-18 -CPD-14445 InChIKey UQMGTQSCMRRWFV-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-14447 SMILE O\C(=C/C=C)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14447 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/p-1/b4-3- C5H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14447 InChIKey VHTQQDXPNUTMNB-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -CPD-14450 SMILE 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InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14457 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-18 -CPD-14458 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-18 -CPD-14458 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-18 -CPD-14458 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-18 -CPD-14459 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14459 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14459 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-18 -CPD-14460 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-14460 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-14460 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -CPD-14461 SMILE OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14461 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-14461 InChIKey XHCADAYNFIFUHF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 -CPD-14462 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-14462 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-14462 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-18 -CPD-14463 SMILE Oc1ccc(cc1C[NH2+]CC([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14463 InChI InChI=1S/C10H11NO5/c12-8-2-1-6(10(15)16)3-7(8)4-11-5-9(13)14/h1-3,11-12H,4-5H2,(H,13,14)(H,15,16)/p-1 C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14463 InChIKey ZASGCNOMAYYQIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14464 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -CPD-14464 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-18 -CPD-14464 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-18 -CPD-14465 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14465 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14465 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-18 -CPD-14466 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -CPD-14466 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-18 -CPD-14466 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-18 -CPD-14467 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14467 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-18 -CPD-14467 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-18 -CPD-14468 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14468 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14468 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-18 -CPD-14469 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14469 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14469 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-18 -CPD-14471 SMILE CN1CC(C=O)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-14471 InChI InChI=1S/C16H16N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,9,13,15,17H,6,8H2,1H3/t13-,15-/m1/s1 C16H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-14471 InChIKey ZSVWAMUOHZSBLB-UKRRQHHQSA-N Marvin 26.1 7 2026-09-18 -CPD-14474 SMILE [NH3+][C@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14474 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14474 InChIKey UJOYFRCOTPUKAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -CPD-14477 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-14477 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-14477 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14478 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-18 -CPD-14478 InChI InChI=1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O9 0 Marvin 26.1 7 2026-09-18 -CPD-14478 InChIKey SCJZVZRWMAAWIK-IMWBZJKQSA-N Marvin 26.1 7 2026-09-18 -CPD-14479 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O10 0 Marvin 26.1 7 2026-09-18 -CPD-14479 InChI InChI=1S/C28H40O10/c1-12-20(36-15(4)30)11-21(33)28(9)22(12)24(34)18-10-19(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18-,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O10 0 Marvin 26.1 7 2026-09-18 -CPD-14479 InChIKey VWTJGLYGEBYALH-LNLYLEBQSA-N Marvin 26.1 7 2026-09-18 -CPD-14483 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14483 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 -CPD-14483 InChIKey MPDGHEJMBKOTSU-VOPRYAMFSA-M Marvin 26.1 7 2026-09-18 -CPD-14485 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-14485 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22?,23-,24?,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-14485 InChIKey OTKNPGBTQXVJNH-DFRAZXLMSA-N Marvin 26.1 7 2026-09-18 -CPD-14486 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2CC=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14486 InChI InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14486 InChIKey JZFSMVXQUWRSIW-YHSIJDKQSA-M Marvin 26.1 7 2026-09-18 -CPD-14488 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14488 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14488 InChIKey AEMOLEFTQBMNLQ-WAXACMCWSA-M Marvin 26.1 7 2026-09-18 -CPD-14490 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14490 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14490 InChIKey AEMOLEFTQBMNLQ-BYHBOUFCSA-M Marvin 26.1 7 2026-09-18 -CPD-14491 SMILE CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-14491 InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-14491 InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N Marvin 26.1 7 2026-09-18 -CPD-14492 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-14492 InChI InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-14492 InChIKey FELCJAPFJOPHSD-ROUWMTJPSA-N Marvin 26.1 7 2026-09-18 -CPD-14493 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14493 InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/p-1/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14493 InChIKey QGJZLNKBHJESQX-FZFNOLFKSA-M Marvin 26.1 7 2026-09-18 -CPD-14494 SMILE C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-14494 InChI 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-1 Marvin 26.1 7 2026-09-18 -CPD-14537 InChI InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3/p-1 C17H13Cl2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14537 InChIKey AXIPUIQLQUNOCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14538 SMILE COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C([O-])=O C17H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14538 InChI InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)/p-1 C17H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14538 InChIKey XOKVHFNTYHPEHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14540 SMILE CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-14540 InChI InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-14540 InChIKey STJLVHWMYQXCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14541 SMILE 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0 Marvin 26.1 7 2026-09-18 -CPD-14658 InChIKey DLRIUVHQJRZTMZ-CQMYTRALSA-N Marvin 26.1 7 2026-09-18 -CPD-14659 SMILE C[C@H]1CCCC2=C1[C@H]1OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@H]1C2 C18H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-14659 InChI InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 C18H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-14659 InChIKey KHSREFIWULNDAB-YCUBLIQYSA-N Marvin 26.1 7 2026-09-18 -CPD-14660 SMILE CC1=C[C@H](O\C=C2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O C19H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-14660 InChI InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-14660 InChIKey FIKOOQXJBAJJSE-YTQTXRHFSA-N Marvin 26.1 7 2026-09-18 -CPD-14666 SMILE COc1cc(cc(OC)c1O)-c1ccccc1 C14H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14666 InChI InChI=1S/C14H14O3/c1-16-12-8-11(9-13(17-2)14(12)15)10-6-4-3-5-7-10/h3-9,15H,1-2H3 C14H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-14666 InChIKey KCKBEANTNJGRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14667 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 -CPD-14667 InChI InChI=1S/C30H40N15O25P5/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(64-28)1-61-72(53,54)67-20-17(47)11(65-29(20)44-8-41-14-23(32)35-5-38-26(14)44)2-62-73(55,56)68-21-18(48)12(3-63-74(57,58)70-75(59,60)69-71(50,51)52)66-30(21)45-9-42-15-24(33)36-6-39-27(15)45/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/p-4/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1 C30H36N15O25P5 -4 Marvin 26.1 7 2026-09-18 -CPD-14667 InChIKey RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-18 -CPD-14668 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14668 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-14668 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-14670 SMILE C\C=C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD-14670 InChI InChI=1S/C27H32N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/q-1/p-2/b6-5+,8-7+,15-12+/t18-,20-,24-/m0/s1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD-14670 InChIKey FELRQUGJEIKUDK-AYFIZBHFSA-L Marvin 26.1 7 2026-09-18 -CPD-14671 SMILE CC(C)CCC1O[C@]1(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14671 InChI InChI=1S/C27H44O2/c1-17(2)6-11-24-27(5,29-24)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-14671 InChIKey GXXSUWZCDVJLJJ-SDRJTJMFSA-N Marvin 26.1 7 2026-09-18 -CPD-14673 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-18 -CPD-14673 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-18 -CPD-14673 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14674 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C=O C19H38O 0 Marvin 26.1 7 2026-09-18 -CPD-14674 InChI InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3 C19H38O 0 Marvin 26.1 7 2026-09-18 -CPD-14674 InChIKey IZJRIIWUSIGEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14675 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14675 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14675 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-18 -CPD-14676 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-18 -CPD-14676 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-18 -CPD-14676 InChIKey QFJCIRLUMZQUOT-HPLJOQBZSA-N Marvin 26.1 7 2026-09-18 -CPD-14678 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14678 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14678 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-18 -CPD-14680 SMILE C[NH2+][C@@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@H](C)C1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14680 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(17(24)19-16(8)23)13-5-11(21)12(31-13)7-29-34(25,26)33-35(27,28)32-14-4-10(18-3)15(22)9(2)30-14/h6,9-14,18,21H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12-,13-,14-/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14680 InChIKey ZWOGLOUQFOXSFD-BUCHIQEDSA-L Marvin 26.1 7 2026-09-18 -CPD-14681 SMILE C[C@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14681 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12+,13-,14-,15-/m1/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14681 InChIKey JFYPCDSRMOHQMH-QAUDVVSPSA-L Marvin 26.1 7 2026-09-18 -CPD-14682 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14682 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+/m0/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14682 InChIKey JFYPCDSRMOHQMH-XWSJDDSLSA-L Marvin 26.1 7 2026-09-18 -CPD-14683 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14683 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-14683 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-18 -CPD-14687 SMILE CCCCCC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14687 InChI InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14687 InChIKey CFIAMSAKPMQXNK-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-14689 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-18 -CPD-14689 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40-,41+,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-18 -CPD-14689 InChIKey WJOASKOPJZDBAH-FWWSWEGVSA-P Marvin 26.1 7 2026-09-18 -CPD-14690 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C49H88N2O17 2 Marvin 26.1 7 2026-09-18 -CPD-14690 InChI InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/p+2/t24-,25+,26+,27+,28-,29+,30+,32-,33-,34-,36+,37+,39+,40+,41+,42-,43-,44+,46-,47-,48-,49-/m1/s1 C49H88N2O17 2 Marvin 26.1 7 2026-09-18 -CPD-14690 InChIKey UAXBWJGWBJFVPK-YNFQSXHZSA-P Marvin 26.1 7 2026-09-18 -CPD-14691 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C48H86N2O17 2 Marvin 26.1 7 2026-09-18 -CPD-14691 InChI InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/p+2/t23-,24+,25+,26+,27-,28+,29+,32-,33-,34-,35+,36+,38+,39+,40+,41-,42-,43+,45-,46-,47-,48-/m1/s1 C48H86N2O17 2 Marvin 26.1 7 2026-09-18 -CPD-14691 InChIKey NGOSGEYHKQYUTN-VPHMTOQDSA-P Marvin 26.1 7 2026-09-18 -CPD-14692 SMILE C[C@@H]1O[C@H](O)C[C@H]([C@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-14692 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8-/m0/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-14692 InChIKey DGZXFJBRHFOJBC-YWIQKCBGSA-O Marvin 26.1 7 2026-09-18 -CPD-14693 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 -CPD-14693 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52?,53?,54?,55?,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-18 -CPD-14693 InChIKey XJHXLMVKYIVZTE-ONDPZZHOSA-J Marvin 26.1 7 2026-09-18 -CPD-14697 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-14697 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-14697 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14698 SMILE C[C@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-18 -CPD-14698 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1 C8H12N 1 Marvin 26.1 7 2026-09-18 -CPD-14698 InChIKey RQEUFEKYXDPUSK-ZETCQYMHSA-O Marvin 26.1 7 2026-09-18 -CPD-14699 SMILE CC([NH3+])CCc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-14699 InChI InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-14699 InChIKey WECUIGDEWBNQJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-147 SMILE OC[C@H](O)CO[N+]([O-])=O C3H7NO5 0 Marvin 26.1 7 2026-09-18 -CPD-147 InChI InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2/t3-/m0/s1 C3H7NO5 0 Marvin 26.1 7 2026-09-18 -CPD-147 InChIKey HXWLJBVVXXBZCM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-14700 SMILE [NH3+]C1CCCc2ccccc12 C10H14N 1 Marvin 26.1 7 2026-09-18 -CPD-14700 InChI InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/p+1 C10H14N 1 Marvin 26.1 7 2026-09-18 -CPD-14700 InChIKey JRZGPXSSNPTNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14701 SMILE CCCCC([NH3+])CC C7H18N 1 Marvin 26.1 7 2026-09-18 -CPD-14701 InChI InChI=1S/C7H17N/c1-3-5-6-7(8)4-2/h7H,3-6,8H2,1-2H3/p+1 C7H18N 1 Marvin 26.1 7 2026-09-18 -CPD-14701 InChIKey SRMHHEPXZLWKOK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-14702 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-14702 InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-14702 InChIKey RZPAXNJLEKLXNO-GFKLAVDKSA-N Marvin 26.1 7 2026-09-18 -CPD-14703 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C20H28O10 0 Marvin 26.1 7 2026-09-18 -CPD-14703 InChI InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 C20H28O10 0 Marvin 26.1 7 2026-09-18 -CPD-14703 InChIKey HLTAEJNADMCLOV-LTRJMQNCSA-N Marvin 26.1 7 2026-09-18 -CPD-14704 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C19H30N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-14704 InChI InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-3/t12-,13-,14?,15?/m0/s1 C19H30N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-14704 InChIKey NOKRNJLENDLSKM-HESLUPGFSA-K Marvin 26.1 7 2026-09-18 -CPD-14705 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C14H25N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-14705 InChI InChI=1S/C14H26N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9,15H2,1H3,(H,16,21)(H,19,20)/p-1/t10-,11?,12?/m0/s1 C14H25N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-14705 InChIKey LQTWZQSULMRBEE-UNXYVOJBSA-M Marvin 26.1 7 2026-09-18 -CPD-14706 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=O C12H23NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-14706 InChI InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1 C12H23NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-14706 InChIKey SALPDUSHMTYYOH-WHXUTIOJSA-N Marvin 26.1 7 2026-09-18 -CPD-14707 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C(C)[O-])C([O-])=O C14H23NO5S -2 Marvin 26.1 7 2026-09-18 -CPD-14707 InChI InChI=1S/C14H25NO5S/c1-3-4-5-6-12(18)13(7-8-16)21-9-11(14(19)20)15-10(2)17/h8,11-13,18H,3-7,9H2,1-2H3,(H,15,17)(H,19,20)/p-2/t11-,12?,13?/m0/s1 C14H23NO5S -2 Marvin 26.1 7 2026-09-18 -CPD-14707 InChIKey RMPMZCPVBQOHTK-HIFPTAJRSA-L Marvin 26.1 7 2026-09-18 -CPD-14709 SMILE [Cl-].[Hg+].[c]1ccccc1 C6H5ClHg 0 Marvin 26.1 7 2026-09-18 -CPD-14709 InChI InChI=1S/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 C6H5ClHg 0 Marvin 26.1 7 2026-09-18 -CPD-14709 InChIKey AWGTVRDHKJQFAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14716 SMILE CCCCCCCCCCCCCC[C@@H](O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14716 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14716 InChIKey JGHSBPIZNUXPLA-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 -CPD-14717 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14717 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14717 InChIKey OJQMIXCIJFLULT-MXQBTARFSA-I Marvin 26.1 7 2026-09-18 -CPD-14718 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14718 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14718 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-18 -CPD-14719 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14719 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14719 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14723 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14723 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14723 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-18 -CPD-14724 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14724 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14724 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-18 -CPD-14727 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14727 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14727 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-18 -CPD-14729 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14729 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14729 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-18 -CPD-14730 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14730 InChI 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InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 C18H26O10 0 Marvin 26.1 7 2026-09-18 -CPD-14734 InChIKey WOGBNISMMIOPAZ-NWQIESHVSA-N Marvin 26.1 7 2026-09-18 -CPD-14735 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H28O10 0 Marvin 26.1 7 2026-09-18 -CPD-14735 InChI InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H28O10 0 Marvin 26.1 7 2026-09-18 -CPD-14735 InChIKey ZRGXCWYRIBRSQA-BMVMOQKNSA-N Marvin 26.1 7 2026-09-18 -CPD-14736 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-14736 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-14736 InChIKey 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InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21?/m0/s1 C21H36O10 0 Marvin 26.1 7 2026-09-18 -CPD-14742 InChIKey OKNPZRJNRSGKME-AVIYVUCBSA-N Marvin 26.1 7 2026-09-18 -CPD-14743 SMILE Cc1cc2ccccc2nc1O C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-14743 InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-14743 InChIKey POYSUXIHCXBJPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14746 SMILE [S-]C(=O)c1ccccc1 C7H5OS -1 Marvin 26.1 7 2026-09-18 -CPD-14746 InChI InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5OS -1 Marvin 26.1 7 2026-09-18 -CPD-14746 InChIKey UIJGNTRUPZPVNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14751 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-14751 InChI 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InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-14762 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -CPD-14763 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-14763 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-14763 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -CPD-14764 SMILE CCCCCCCCC(O)CC([O-])=N[C@H]1COC(=O)[C@@H](N=C([O-])[C@H](\N=C(\[O-])/C(=C/CC)/N=C([O-])\[C@H](Cc2ccccc2)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CO)N=C1[O-])C(O)C([O-])=O)[C@H](O)CCl C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-18 -CPD-14764 InChI InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-12-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-46(77)31(14-4-2)61-47(78)35(24-29-15-10-9-11-16-29)65-43(74)32(18-13-23-59-53(57)58)62-44(75)33(19-21-55)63-45(76)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h9-11,14-16,30,32-38,40-42,69-71,73H,3-8,12-13,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,79)(H,65,74)(H,66,80)(H,67,81)(H,68,77)(H,82,83)(H4,57,58,59)/p-7/b31-14-/t30?,32-,33-,34-,35-,36-,37-,38+,40-,41+,42?/m0/s1 C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-18 -CPD-14764 InChIKey YMFYPHGOLKNWQN-WMJMADPPSA-G Marvin 26.1 7 2026-09-18 -CPD-14765 SMILE COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)cc(OC)c1O C27H41O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14765 InChI InChI=1S/C27H42O7/c1-32-23-20-22(21-24(33-2)27(23)31)17-18-26(30)34-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(28)29/h17-18,20-21,31H,3-16,19H2,1-2H3,(H,28,29)/p-1/b18-17+ C27H41O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14765 InChIKey BTZKCJJXILZIFU-ISLYRVAYSA-M Marvin 26.1 7 2026-09-18 -CPD-14766 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-14766 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-14766 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -CPD-14767 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-14767 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-5(16)7(18)11(8(19)6(10)17)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6+,7-,8-,9+,10+,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-14767 InChIKey RKBZSOHCWNFBLV-AMEHKVJOSA-L Marvin 26.1 7 2026-09-18 -CPD-14768 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14768 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-17-8(24)6(22)5(21)7(23)9(17)25)37-18(14(30)4(3)20)38-15-10(26)12(28)16(13(29)11(15)27)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14768 InChIKey BCJXLUMCLOOKBY-BEUVOYNRSA-K Marvin 26.1 7 2026-09-18 -CPD-14769 SMILE CCCCCC#CCC#CCC#CCC#CCCCC([O-])=O C20H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14769 InChI InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1 C20H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14769 InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14770 SMILE CCC\C=C\C\C=C\C=C\C=N\N=N\O C11H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-14770 InChI InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+ C11H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-14770 InChIKey NKTGCVUIESDXPU-YLEPRARLSA-N Marvin 26.1 7 2026-09-18 -CPD-14771 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-14771 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-14771 InChIKey GUBGYTABKSRVRQ-PICCSMPSSA-N Marvin 26.1 7 2026-09-18 -CPD-14772 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14772 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14772 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-18 -CPD-14775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14775 InChI InChI=1S/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/t31-,36-,37-,38+,42-/m1/s1 C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-14775 InChIKey YFVKVAPATGWZOF-RMCJPFTISA-H Marvin 26.1 7 2026-09-18 -CPD-14776 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C25H46O9P -3 Marvin 26.1 7 2026-09-18 -CPD-14776 InChI InChI=1S/C25H49O9P/c26-21-23(22-33-35(30,31)32)34-25(29)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(27)28/h23,26H,1-22H2,(H,27,28)(H2,30,31,32)/p-3/t23-/m1/s1 C25H46O9P -3 Marvin 26.1 7 2026-09-18 -CPD-14776 InChIKey POHJJGKCTRJDSU-HSZRJFAPSA-K Marvin 26.1 7 2026-09-18 -CPD-14777 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C19H34O9P -3 Marvin 26.1 7 2026-09-18 -CPD-14777 InChI InChI=1S/C19H37O9P/c20-15-17(16-27-29(24,25)26)28-19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(21)22/h17,20H,1-16H2,(H,21,22)(H2,24,25,26)/p-3/t17-/m1/s1 C19H34O9P -3 Marvin 26.1 7 2026-09-18 -CPD-14777 InChIKey HTUVNKNXUCIHRU-QGZVFWFLSA-K Marvin 26.1 7 2026-09-18 -CPD-14778 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C25H49O7P -2 Marvin 26.1 7 2026-09-18 -CPD-14778 InChI InChI=1S/C25H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)32-24(22-26)23-31-33(28,29)30/h24,26H,2-23H2,1H3,(H2,28,29,30)/p-2/t24-/m1/s1 C25H49O7P -2 Marvin 26.1 7 2026-09-18 -CPD-14778 InChIKey HOXQBWKHENFRRC-XMMPIXPASA-L Marvin 26.1 7 2026-09-18 -CPD-14779 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14779 InChIKey PHOQVHQSTUBQQK-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 -CPD-14780 SMILE OC[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14780 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14780 InChIKey PHOQVHQSTUBQQK-MBMOQRBOSA-N Marvin 26.1 7 2026-09-18 -CPD-14786 SMILE OC[C@@]1(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14786 InChI InChI=1S/C15H25N3O16P2/c16-8-1-2-18(14(24)17-8)13-11(22)9(20)6(32-13)3-30-35(26,27)34-36(28,29)31-4-7-10(21)12(23)15(25,5-19)33-7/h1-2,6-7,9-13,19-23,25H,3-5H2,(H,26,27)(H,28,29)(H2,16,17,24)/p-3/t6-,7-,9-,10-,11-,12+,13-,15-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14786 InChIKey NYIULHRSJADUMD-HWEKWTFHSA-K Marvin 26.1 7 2026-09-18 -CPD-14787 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14787 InChI InChI=1S/C15H27N3O16P2/c16-9-1-2-18(15(26)17-9)14-13(25)12(24)8(33-14)5-32-36(29,30)34-35(27,28)31-4-7(21)11(23)10(22)6(20)3-19/h1-2,6-8,10-14,19-25H,3-5H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-/m1/s1 C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-14787 InChIKey WSJYSDVJOUCAAL-RAMZQALMSA-K Marvin 26.1 7 2026-09-18 -CPD-14792 SMILE CC(CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14792 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+ C31H52 0 Marvin 26.1 7 2026-09-18 -CPD-14792 InChIKey UJRFKENHJISTAF-NPFGDSAUSA-N Marvin 26.1 7 2026-09-18 -CPD-14793 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14793 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14793 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-18 -CPD-14794 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14794 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-14794 InChIKey LMIZXKMXHCOVTQ-IANFNVNHSA-M Marvin 26.1 7 2026-09-18 -CPD-14795 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14795 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-14795 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-18 -CPD-14796 SMILE CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14796 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14796 InChIKey FBSBGGJQVUYUDB-ZLDLUXBVSA-N Marvin 26.1 7 2026-09-18 -CPD-14797 SMILE C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCCC123 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14797 InChI InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14797 InChIKey SAOJPWFHRMUCFN-LKWLHFCZSA-N Marvin 26.1 7 2026-09-18 -CPD-14798 SMILE C[C@@H]1CC[C@@]2(C)C(=C)C[C@]3(C)CCCC123 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14798 InChI InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h11H,2,5-10H2,1,3-4H3/t11-,13+,14+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14798 InChIKey KPKLYXVMHOVJJL-LKWLHFCZSA-N Marvin 26.1 7 2026-09-18 -CPD-14799 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14799 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14799 InChIKey NPNUFJAVOOONJE-QWAJQTJBSA-N Marvin 26.1 7 2026-09-18 -CPD-148 SMILE CCCCCCCC C8H18 0 Marvin 26.1 7 2026-09-18 -CPD-148 InChI InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 C8H18 0 Marvin 26.1 7 2026-09-18 -CPD-148 InChIKey TVMXDCGIABBOFY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14800 SMILE C[C@@H]1CC[C@@H](C=C(C)C)C2=C(C)CC[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14800 InChI InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-14800 InChIKey MZZFDMZYIBWOOA-KWCYVHTRSA-N Marvin 26.1 7 2026-09-18 -CPD-14802 SMILE C[C@@H]1CC[C@@H](\C=C(/C)C([O-])=O)C2=C(C)CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14802 InChI InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-14802 InChIKey FEBNTWHYQKGEIQ-SUKRRCERSA-M Marvin 26.1 7 2026-09-18 -CPD-14803 SMILE C\C(C=C)=C/C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14803 InChI InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-14803 InChIKey ZAZVCYBIABTSJR-ITALKTEQSA-N Marvin 26.1 7 2026-09-18 -CPD-14804 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14804 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14804 InChIKey PHOQVHQSTUBQQK-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -CPD-14805 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14805 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14805 InChIKey RGHNJXZEOKUKBD-KLVWXMOXSA-M Marvin 26.1 7 2026-09-18 -CPD-14806 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14806 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14806 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-18 -CPD-14807 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14807 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14807 InChIKey RGHNJXZEOKUKBD-LECHCGJUSA-M Marvin 26.1 7 2026-09-18 -CPD-14808 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14808 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-14808 InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 -CPD-14809 SMILE Cc1ccc(cc1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14809 InChI InChI=1S/C29H42N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14809 InChIKey UVPLYHXZJGQOQS-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 -CPD-14810 SMILE CC1CC=C(C=C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14810 InChI InChI=1S/C29H44N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4,6-7,14-16,18,21-23,27,38-39H,5,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16?,18-,21-,22-,23+,27-/m1/s1 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14810 InChIKey QRCLVXDEXGRETH-KYUGGUJGSA-I Marvin 26.1 7 2026-09-18 -CPD-14811 SMILE [O-]C(=O)C1CCCN[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-14811 InChI InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9) C5H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-14811 InChIKey BZIBRGSBQKLEDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14812 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C26H36NO11 1 Marvin 26.1 7 2026-09-18 -CPD-14812 InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/p+1/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1 C26H36NO11 1 Marvin 26.1 7 2026-09-18 -CPD-14812 InChIKey BAMBZZTUDRDYEE-QIAPLWSDSA-O Marvin 26.1 7 2026-09-18 -CPD-14813 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C20H26NO6 1 Marvin 26.1 7 2026-09-18 -CPD-14813 InChI InChI=1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/t12-,14+,16+,20-/m1/s1 C20H26NO6 1 Marvin 26.1 7 2026-09-18 -CPD-14813 InChIKey KOBLTMOWUOJKTH-ZWBYBESUSA-O Marvin 26.1 7 2026-09-18 -CPD-14814 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C21H28NO6 1 Marvin 26.1 7 2026-09-18 -CPD-14814 InChI InChI=1S/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/p+1/t13-,15+,17+,21-/m1/s1 C21H28NO6 1 Marvin 26.1 7 2026-09-18 -CPD-14814 InChIKey JVBKAPXWUUWPPX-UBIBAOAHSA-O Marvin 26.1 7 2026-09-18 -CPD-14815 SMILE CCC1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-18 -CPD-14815 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13?,14?,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-18 -CPD-14815 InChIKey BBVFHYCHEWCGBH-KVULBXGLSA-O Marvin 26.1 7 2026-09-18 -CPD-14816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc12 C28H40N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14816 InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1 C28H40N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14816 InChIKey DTGZHCFJNDAHEN-OZEXIGSWSA-P Marvin 26.1 7 2026-09-18 -CPD-14817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14817 InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C29H42N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14817 InChIKey AUVVAXYIELKVAI-CKBKHPSWSA-P Marvin 26.1 7 2026-09-18 -CPD-14818 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C27H38N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14818 InChI InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/p+2/t16-,19-,22+,23-/m0/s1 C27H38N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-14818 InChIKey HGQNZTBYUKKJLH-IKPGRFEGSA-P Marvin 26.1 7 2026-09-18 -CPD-14819 SMILE CC(O)CCCCCC\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14819 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2+ C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14819 InChIKey UMIZOHMCQYCZRX-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -CPD-14820 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)C(O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 -CPD-14820 InChI InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20?,21+,22-,23-,26-,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 -CPD-14820 InChIKey FDRQPMVGJOQVTL-BVYPKUFKSA-M Marvin 26.1 7 2026-09-18 -CPD-14821 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(Oc5cc([O-])cc(O)c5C4=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C33H39O22 -1 Marvin 26.1 7 2026-09-18 -CPD-14821 InChI InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/p-1/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1 C33H39O22 -1 Marvin 26.1 7 2026-09-18 -CPD-14821 InChIKey XXHSUYNZCSBPBG-GZIDCZEMSA-M 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InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -CPD-14899 InChIKey OQMZNAMGEHIHNN-ZIJHXTSPSA-N Marvin 26.1 7 2026-09-18 -CPD-149 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-149 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-149 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 -CPD-1490 SMILE [Sn++] Sn 2 Marvin 26.1 7 2026-09-18 -CPD-1490 InChI InChI=1S/Sn/q+2 Sn 2 Marvin 26.1 7 2026-09-18 -CPD-1490 InChIKey IUTCEZPPWBHGIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14900 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14900 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14900 InChIKey ARVGMISWLZPBCH-WGDHXTRRSA-N Marvin 26.1 7 2026-09-18 -CPD-14901 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-14901 InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-14901 InChIKey YSKVBPGQYRAUQO-XCFYOIDPSA-N Marvin 26.1 7 2026-09-18 -CPD-14902 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14902 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14902 InChIKey CMQUSRGUOMCHOZ-XCFYOIDPSA-N Marvin 26.1 7 2026-09-18 -CPD-14903 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14903 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-23,25-26,30H,2,7-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-14903 InChIKey SIIPNKRMISTJGG-IXYHWDSJSA-N Marvin 26.1 7 2026-09-18 -CPD-14905 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)=C C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-14905 InChI InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23+,24-,25+,28+,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-14905 InChIKey UULZCTIPCNJXAT-HRAIJHJPSA-N Marvin 26.1 7 2026-09-18 -CPD-14906 SMILE CCCCCCCCCC(O)CCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14906 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14906 InChIKey RKHXDCVAPIMDMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14907 SMILE COc1c([O-])cc2OC(=C([O-])C(=O)c2c1O)c1ccc(O)c(O)c1 C16H10O8 -2 Marvin 26.1 7 2026-09-18 -CPD-14907 InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-2 C16H10O8 -2 Marvin 26.1 7 2026-09-18 -CPD-14907 InChIKey JMIFIYIEXODVTO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14908 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=C(O)C(=O)c3c([O-])c2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14908 InChI InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/p-1/t11-,14-,17+,19-,21-/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14908 InChIKey IDTDRZPBDLMCLB-HSOQPIRZSA-M Marvin 26.1 7 2026-09-18 -CPD-14909 SMILE COc1c([O-])c2C(=O)C(O)=C(Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 C22H21O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14909 InChI InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/p-1/t12-,14-,17+,19-,22-/m1/s1 C22H21O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14909 InChIKey AFCDXKGLUDDXCK-LMTLLXHESA-M Marvin 26.1 7 2026-09-18 -CPD-14910 SMILE COc1cc2OC(=C(O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14910 InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14910 InChIKey WYKWHSPRHPZRCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14911 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14911 InChI InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)33-2)17(29)22(20(34-11)8-3-4-9(25)10(26)5-8)36-23-19(31)18(30)15(27)13(7-24)35-23/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/p-1/t13-,15-,18+,19-,23+/m1/s1 C23H23O13 -1 Marvin 26.1 7 2026-09-18 -CPD-14911 InChIKey QJJFDGNJOXCQPD-XCSGUALTSA-M Marvin 26.1 7 2026-09-18 -CPD-14912 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-14912 InChI InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/p-1/t8-,15+,18-,19-,23+/m1/s1 C23H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-14912 InChIKey NVZCGVLCUJLTSA-CTQDKRGWSA-M Marvin 26.1 7 2026-09-18 -CPD-14915 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14915 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14915 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-18 -CPD-14916 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14916 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14916 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-18 -CPD-14918 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14918 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14918 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-18 -CPD-14919 SMILE CCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14919 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h15-16,24-26,30-32,36,47-48H,4-14,17-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b16-15-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14919 InChIKey JWIOCVLVSIALOL-XTKYFCHBSA-I Marvin 26.1 7 2026-09-18 -CPD-1492 SMILE [Be++] Be 2 Marvin 26.1 7 2026-09-18 -CPD-1492 InChI InChI=1S/Be/q+2 Be 2 Marvin 26.1 7 2026-09-18 -CPD-1492 InChIKey PWOSZCQLSAMRQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14920 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14920 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14920 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-18 -CPD-14922 SMILE CCCCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14922 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h17-18,26-28,32-34,38,49-50H,4-16,19-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b18-17-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14922 InChIKey IOTBMNGZJSHZRE-LEUWVDFHSA-I Marvin 26.1 7 2026-09-18 -CPD-14923 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14923 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14923 InChIKey OXBHKMHNDGRDCZ-FZFQHCCSSA-I Marvin 26.1 7 2026-09-18 -CPD-14925 SMILE CCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-14925 InChI 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2026-09-18 -CPD-14930 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14930 InChI InChI=1S/C16H12O8/c1-23-16-14(22)12-8(18)4-7(17)5-11(12)24-15(16)6-2-9(19)13(21)10(20)3-6/h2-5,17-21H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14930 InChIKey XWTLYULBWZQAAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14931 SMILE NC1=NC(=O)[C@]2(O)N[C@@H](CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CNC2=N1 C20H21N7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14932 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-14932 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-14932 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -CPD-14933 SMILE 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Marvin 26.1 7 2026-09-18 -CPD-14936 SMILE COc1cc(cc(OC)c1OC)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14936 InChI InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)18(12)25-3)17-16(22)15(21)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-20,22H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14936 InChIKey LHNLHJJGLDWGFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14937 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1cc(OC)c(OC)c(OC)c1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14937 InChI InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(17(22)16(15)21)9-5-13(24-2)19(26-4)14(6-9)25-3/h5-8,20,22H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14937 InChIKey XNIAWIUYUMBOBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14938 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(OC)c(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14938 InChI InChI=1S/C18H16O8/c1-23-12-4-8(5-13(24-2)15(12)21)17-18(25-3)16(22)14-10(20)6-9(19)7-11(14)26-17/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 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InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14941 InChIKey YSXLGTWJLNLXKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14942 SMILE COC1=C(Oc2cc(OC)cc([O-])c2C1=O)c1cc(O)c(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14942 InChI InChI=1S/C17H14O8/c1-23-8-5-9(18)13-12(6-8)25-16(17(24-2)15(13)22)7-3-10(19)14(21)11(20)4-7/h3-6,18-21H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-14942 InChIKey AYZJFGWBKISWDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14943 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(O)c(O)c(OC)c1 C18H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-14943 InChI InChI=1S/C18H16O8/c1-23-9-6-10(19)14-12(7-9)26-17(18(25-3)16(14)22)8-4-11(20)15(21)13(5-8)24-2/h4-7,19-21H,1-3H3 C18H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-14943 InChIKey LVDBEFRVSYPLRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14944 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(OC)c(O)c(OC)c1 C19H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-14944 InChI InChI=1S/C19H18O8/c1-23-10-7-11(20)15-12(8-10)27-18(19(26-4)17(15)22)9-5-13(24-2)16(21)14(6-9)25-3/h5-8,20-21H,1-4H3 C19H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-14944 InChIKey PXABCNYYUFHVMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14945 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1cc(OC)c(OC)c(OC)c1 C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-14945 InChI InChI=1S/C20H20O8/c1-23-11-8-12(21)16-13(9-11)28-18(20(27-5)17(16)22)10-6-14(24-2)19(26-4)15(7-10)25-3/h6-9,21H,1-5H3 C20H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-14945 InChIKey SUNUQCQIFHHEOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-14946 SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(OC)c1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14946 InChI InChI=1S/C17H14O7/c1-22-12-5-8(3-4-10(12)19)16-17(23-2)15(21)14-11(20)6-9(18)7-13(14)24-16/h3-7,18-20H,1-2H3/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-14946 InChIKey FMEHGPQTMOPUGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-14947 SMILE 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InChI=1S/C40H34O17/c1-52-28-14-20(4-10-25(28)44)6-12-31(47)53-18-30-34(49)38(56-32(48)13-5-19-2-8-22(41)9-3-19)36(51)40(55-30)57-39-35(50)33-27(46)16-23(42)17-29(33)54-37(39)21-7-11-24(43)26(45)15-21/h2-17,30,34,36,38,40-46,49,51H,18H2,1H3/p-1/b12-6+,13-5+/t30-,34-,36-,38+,40+/m1/s1 C40H33O17 -1 Marvin 26.1 7 2026-09-18 -CPD-14986 InChIKey YFLJCBXRRGLLPD-ITZXOWKKSA-M Marvin 26.1 7 2026-09-18 -CPD-14987 SMILE COc1cc(ccc1O)C1=C(O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@H]2O)C(=O)c2c(O)cc([O-])cc2O1 C40H33O16 -1 Marvin 26.1 7 2026-09-18 -CPD-14987 InChI InChI=1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/p-1/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1 C40H33O16 -1 Marvin 26.1 7 2026-09-18 -CPD-14987 InChIKey CQKFGYQBBQNDQG-NKXGADSASA-M Marvin 26.1 7 2026-09-18 -CPD-14988 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InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/p-1/b9-4+/t22-,26-,27-,29-,31+/m1/s1 C31H27O14 -1 Marvin 26.1 7 2026-09-18 -CPD-14993 InChIKey LKWIXESNIMZHTI-ZNTBQNMRSA-M Marvin 26.1 7 2026-09-18 -CPD-14994 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14994 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-14994 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 -CPD-14995 SMILE O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@H]1OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C39H31O15 -1 Marvin 26.1 7 2026-09-18 -CPD-14995 InChI InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-37(53-31(46)16-6-21-3-11-24(41)12-4-21)34(48)35(49)39(52-29)54-38-33(47)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,34-35,37,39-44,48-49H,19H2/p-1/b15-5+,16-6+/t29-,34-,35-,37-,39+/m1/s1 C39H31O15 -1 Marvin 26.1 7 2026-09-18 -CPD-14995 InChIKey JYRGUBRIXDOXKK-GFKRHWKYSA-M Marvin 26.1 7 2026-09-18 -CPD-14996 SMILE C[N+](C)(C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=N C13H23N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14996 InChI InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/t9-,10?/m0/s1 C13H23N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-14996 InChIKey FOOBQHKMWYGHCE-RGURZIINSA-N Marvin 26.1 7 2026-09-18 -CPD-14997 SMILE CC1(C)CCc2c(O1)c([O-])cc1Oc3cc([O-])cc(O)c3C(=O)c21 C18H14O6 -2 Marvin 26.1 7 2026-09-18 -CPD-14997 InChI InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3/p-2 C18H14O6 -2 Marvin 26.1 7 2026-09-18 -CPD-14997 InChIKey JXBWMJZDYVJVIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-14998 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD-14998 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17+,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD-14998 InChIKey RKWHWFONKJEUEF-WVXKDWSHSA-N Marvin 26.1 7 2026-09-18 -CPD-14999 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C32H38O20 0 Marvin 26.1 7 2026-09-18 -CPD-14999 InChI 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-CPD-15027 SMILE CSCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -CPD-15027 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6-/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-18 -CPD-15027 InChIKey JQZPXWYLEQDBGH-INEUFUBQSA-L Marvin 26.1 7 2026-09-18 -CPD-15028 SMILE [O-][N+]([O-])=O NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15028 InChI InChI=1S/NO3/c2-1(3)4/q-1 NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15028 InChIKey NHNBFGGVMKEFGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15029 SMILE C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15029 InChI InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9+/m0/s1 C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15029 InChIKey ZDKZHVNKFOXMND-NBEYISGCSA-N Marvin 26.1 7 2026-09-18 -CPD-15030 SMILE C[C@H]1CC[C@H]2[C@@H]1C(O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-15030 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10?/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-15030 InChIKey OJGPEAXUHQRLNC-CEPLBNANSA-N Marvin 26.1 7 2026-09-18 -CPD-15031 SMILE C[C@H](CCC=C(C)C)C1CC=C(C)C=C1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-15031 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-15031 InChIKey KKOXKGNSUHTUBV-GICMACPYSA-N Marvin 26.1 7 2026-09-18 -CPD-15032 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-15032 InChI InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)27-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)26-37(42)38(43)40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37-,38+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-15032 InChIKey PKHJWTKRKQNNJE-RJLXQHJHSA-N Marvin 26.1 7 2026-09-18 -CPD-15033 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)[C@H](O)C1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-15033 InChI InChI=1S/C40H56O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)26-36(42)38(44)40(34,9)10/h11-24,35-38,41-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37+,38+/m1/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-15033 InChIKey JVPASJUYZJKFHY-HWFHZMFDSA-N Marvin 26.1 7 2026-09-18 -CPD-15034 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC[C@H](O)C1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-15034 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-15034 InChIKey YNQCUMWYQVISHF-NAYUYCLGSA-N Marvin 26.1 7 2026-09-18 -CPD-15035 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-15035 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-15035 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-18 -CPD-15036 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-18 -CPD-15036 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-18 -CPD-15036 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-18 -CPD-15038 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O6PS -1 Marvin 26.1 7 2026-09-18 -CPD-15038 InChI InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O6PS -1 Marvin 26.1 7 2026-09-18 -CPD-15038 InChIKey UBCPYVAQZGCDJO-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-15039 SMILE CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15039 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34+,38+,39+,40-,44+/m0/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15039 InChIKey QIBKBVRVOFIKLN-JFUOOTSJSA-I Marvin 26.1 7 2026-09-18 -CPD-15041 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15041 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15041 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15042 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CC5=C4Nc4ccccc4C5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-15042 InChI InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-15042 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-18 -CPD-15043 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-15043 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-15043 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-18 -CPD-15044 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CC=CC[NH+]=C1[O-] C10H16N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-15044 InChI InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-15044 InChIKey HBBIVXDEBCKFIZ-FNCVBFRFSA-N Marvin 26.1 7 2026-09-18 -CPD-15047 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-15047 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-15047 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-18 -CPD-15048 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15048 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15048 InChIKey VGONRPRFJVEJKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15049 SMILE COc1c2OC(=O)C=Cc2c(OC)c2ccoc12 C13H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15049 InChI InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 C13H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15049 InChIKey DFMAXQKDIGCMTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15050 SMILE COc1cc(cc(O)c1O)C1=C([O-])C=C2C(O1)=CC([O-])=CC2=[O+]C C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15050 InChI InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15050 InChIKey XJXMPIWHBIOJSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15051 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15051 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15051 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15052 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15052 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15052 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15053 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15053 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15053 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15055 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15055 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15055 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15056 SMILE 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InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 -CPD-15105 InChIKey LKZDFKLGDGSGEO-PABQPRPFSA-M Marvin 26.1 7 2026-09-18 -CPD-15106 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-18 -CPD-15106 InChI InChI=1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/p-1/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-18 -CPD-15106 InChIKey RDUAJIJVNHKTQC-PABQPRPFSA-M Marvin 26.1 7 2026-09-18 -CPD-15109 SMILE 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InChI=1S/C4H8N2O4/c5-1(4(9)10)2(7)3(6)8/h1-2,7H,5H2,(H2,6,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15117 InChIKey VQTLPSCRBFYDNX-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 -CPD-15118 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N)N=C1[O-] C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15118 InChI InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/p-1/t3-,4-,5-,6-/m1/s1 C8H11N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15118 InChIKey NMUSYJAQQFHJEW-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 -CPD-15119 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-15119 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-15119 InChIKey QZMUBZJJJKIXKV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-15121 SMILE [O-]C1=[NH+]C=C(F)C(=N)[N-]1 C4H3FN3O -1 Marvin 26.1 7 2026-09-18 -CPD-15121 InChI InChI=1S/C4H3FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H2-,6,7,8,9)/q-1 C4H3FN3O -1 Marvin 26.1 7 2026-09-18 -CPD-15121 InChIKey ZHKLZPILVQSLLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15122 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cccc(c1)C(=O)c1ccccc1 C22H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15122 InChI InChI=1S/C22H14O6/c23-15-10-16(24)18-17(11-15)28-22(21(27)20(18)26)14-8-4-7-13(9-14)19(25)12-5-2-1-3-6-12/h1-11,23-24,27H/p-1 C22H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15122 InChIKey ZSVFHCCTKLLREN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15123 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15123 InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15123 InChIKey DWRXFEITVBNRMK-JXOAFFINSA-M Marvin 26.1 7 2026-09-18 -CPD-15124 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15124 InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)/p-1/t4-/m1/s1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15124 InChIKey HPEKPJGPWNSAAV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-15125 SMILE OC(CCC([O-])=O)\C=C(/O)C([O-])=O C7H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-15125 InChI InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h3-4,8-9H,1-2H2,(H,10,11)(H,12,13)/p-2/b5-3- C7H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-15125 InChIKey APNIDHDQYISZAE-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 -CPD-15127 SMILE O[C@H](CC([O-])=O)[C@H](O)[C@@H](O)C=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15127 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h2-4,6,8-9,12H,1H2,(H,10,11)/p-1/t3-,4+,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15127 InChIKey HPITTXOWHLWIEK-IWGUZYHVSA-M Marvin 26.1 7 2026-09-18 -CPD-15129 SMILE Oc1ccc2ncccc2c1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15129 InChI InChI=1S/C9H7NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15129 InChIKey OVYWMEWYEJLIER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15130 SMILE Oc1ccc2NC(=O)C=Cc2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15130 InChI InChI=1S/C9H7NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15130 InChIKey AQLYZDRHNHZHIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15131 SMILE Oc1ccc2cccnc2c1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15131 InChI InChI=1S/C9H7NO/c11-8-4-3-7-2-1-5-10-9(7)6-8/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15131 InChIKey XCRPPAPDRUBKRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15132 SMILE Oc1ccc2ccc(O)nc2c1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15132 InChI InChI=1S/C9H7NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15132 InChIKey DBSPUDKBNOZFMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15134 SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15134 InChI 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2026-09-18 -CPD-15138 InChI InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-15138 InChIKey XXPVCQMOIBCSDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15139 SMILE Clc1cccc2cccnc12 C9H6ClN 0 Marvin 26.1 7 2026-09-18 -CPD-15139 InChI InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H C9H6ClN 0 Marvin 26.1 7 2026-09-18 -CPD-15139 InChIKey RUSMDMDNFUYZTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15140 SMILE Oc1ccc2cccc(Cl)c2n1 C9H6ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-15140 InChI InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12) C9H6ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-15140 InChIKey JNXUGJMCFLONJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15141 SMILE Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H12ClN5O3 0 Marvin 26.1 7 2026-09-18 -CPD-15141 InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 C10H12ClN5O3 0 Marvin 26.1 7 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SMILE CC(C)(C)[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-18 -CPD-15151 InChI InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-18 -CPD-15151 InChIKey YBRBMKDOPFTVDT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-15152 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-18 -CPD-15152 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-18 -CPD-15152 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 -CPD-15153 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-18 -CPD-15153 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-18 -CPD-15153 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 -CPD-15154 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-15154 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-15154 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-18 -CPD-15155 SMILE [NH3+][C@@H](Cc1cc(O)c2NC(CSc2c1)C([O-])=O)C([O-])=O C12H13N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-15155 InChI InChI=1S/C12H14N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7,14-15H,1,4,13H2,(H,16,17)(H,18,19)/p-1/t6-,7?/m0/s1 C12H13N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-15155 InChIKey ACUWXAUSGNGBKQ-PKPIPKONSA-M Marvin 26.1 7 2026-09-18 -CPD-15156 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-15156 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-15156 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15157 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-15157 InChI InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/p-3/t2-,3-,4+/m1/s1 C5H9NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-15157 InChIKey OHQFMJPEBPCIEQ-JJYYJPOSSA-K Marvin 26.1 7 2026-09-18 -CPD-15158 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(O)C(=N)N=C1[O-] C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD-15158 InChI InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD-15158 InChIKey QONOHPMEMVHOPP-UAKXSSHOSA-K Marvin 26.1 7 2026-09-18 -CPD-15159 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-15159 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-15159 InChIKey ZHQJVZLJDXWFFX-RPDRRWSUSA-N Marvin 26.1 7 2026-09-18 -CPD-15163 SMILE O=CC#C C3H2O 0 Marvin 26.1 7 2026-09-18 -CPD-15163 InChI InChI=1S/C3H2O/c1-2-3-4/h1,3H C3H2O 0 Marvin 26.1 7 2026-09-18 -CPD-15163 InChIKey IJNJLGFTSIAHEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15171 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15171 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15171 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15172 SMILE OC1=C2C(=O)C=C(OC2=CC(=O)C1=O)c1ccccc1 C15H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-15172 InChI InChI=1S/C15H8O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,19H C15H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-15172 InChIKey LSQWCIYRGVWPFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15175 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15175 InChI InChI=1S/C22H22O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/p-1/t15-,17-,18+,19-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15175 InChIKey YLOZPZMPWNUOJV-DRASZATQSA-M Marvin 26.1 7 2026-09-18 -CPD-15176 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15176 InChI InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/p-1/t14-,17-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15176 InChIKey IPQKDIRUZHOIOM-IAAKTDFRSA-M Marvin 26.1 7 2026-09-18 -CPD-15177 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15177 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15177 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 -CPD-15178 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-15178 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-15178 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -CPD-15179 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15179 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15179 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-18 -CPD-15180 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12P -1 Marvin 26.1 7 2026-09-18 -CPD-15181 SMILE [O-]C(=O)\C=C\C(=C\C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15181 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3- C7H3NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15181 InChIKey WQSLVSOAROUIFS-XLFBNKDWSA-L Marvin 26.1 7 2026-09-18 -CPD-15182 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -CPD-15182 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-18 -CPD-15182 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -CPD-15184 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 -CPD-15184 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6+,8+,9+,10+,11+,14-/m0/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-18 -CPD-15184 InChIKey ICMUIFDBEVJCQA-GFBFODDVSA-K Marvin 26.1 7 2026-09-18 -CPD-15186 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C36H57O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15186 InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15186 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M Marvin 26.1 7 2026-09-18 -CPD-15187 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1 C36H55O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15187 InChI InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H55O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15187 InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M Marvin 26.1 7 2026-09-18 -CPD-15189 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15189 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15189 InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-18 -CPD-15190 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1N)C([O-])=O C37H54NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15190 InChI InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H54NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15190 InChIKey ZBVQLNVIBOLJDL-LAAQXVIISA-M Marvin 26.1 7 2026-09-18 -CPD-15191 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1N)C([O-])=O C37H54NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15191 InChI InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H54NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15191 InChIKey RDJHHAKRFMKPKL-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 -CPD-15192 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N)C([O-])=O C38H56NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15192 InChI InChI=1S/C38H57NO3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25,39H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H56NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15192 InChIKey DNPLRSNKHVWUBM-FRICUITQSA-M Marvin 26.1 7 2026-09-18 -CPD-15193 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO 0 Marvin 26.1 7 2026-09-18 -CPD-15193 InChI InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H57NO 0 Marvin 26.1 7 2026-09-18 -CPD-15193 InChIKey JGVGCZFKHHNOKU-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 -CPD-15194 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15194 InChI InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H57NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15194 InChIKey JTLNJQPPHCEOEJ-FRICUITQSA-N Marvin 26.1 7 2026-09-18 -CPD-15195 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C38H59NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15195 InChI InChI=1S/C38H59NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,40H,10-14,16,18,20,22,24,26,39H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H59NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15195 InChIKey NEHNYHODQZCAIT-NSUIJKAQSA-N Marvin 26.1 7 2026-09-18 -CPD-15196 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-15196 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-15196 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-18 -CPD-15197 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO[C@@H]2C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C30H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-15197 InChI InChI=1S/C30H36O15/c1-11-4-19(24(35)26(37)22(11)33)42-10-21-25(36)27(38)28(39)30(45-21)44-20-9-14-15(32)7-13(31)8-16(14)43-29(20)12-5-17(40-2)23(34)18(6-12)41-3/h5-9,11,19,21-22,24-28,30,33,35-39H,4,10H2,1-3H3,(H2-,31,32,34)/t11-,19-,21-,22+,24+,25-,26-,27+,28-,30-/m1/s1 C30H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-15197 InChIKey CHZZPXBTKZRHEM-DKJRWSDTSA-N Marvin 26.1 7 2026-09-18 -CPD-15199 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15199 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15199 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-18 -CPD-152 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-18 -CPD-152 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-18 -CPD-152 InChIKey LOUWLTSPEXZLSA-QMMMGPOBSA-K Marvin 26.1 7 2026-09-18 -CPD-15202 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1N C36H55NO 0 Marvin 26.1 7 2026-09-18 -CPD-15202 InChI InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H55NO 0 Marvin 26.1 7 2026-09-18 -CPD-15202 InChIKey LIWLNTGCTKOWBJ-LAAQXVIISA-N Marvin 26.1 7 2026-09-18 -CPD-15203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C36H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-15203 InChI InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37)25-26-36(34)38/h13,15,17,19,21,23,25-27,37-38H,8-12,14,16,18,20,22,24H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-15203 InChIKey GYXOFGKCNHUEPR-LAAQXVIISA-N Marvin 26.1 7 2026-09-18 -CPD-15204 SMILE O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15204 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4+,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15204 InChIKey AEMOLEFTQBMNLQ-AZLKCVHYSA-M Marvin 26.1 7 2026-09-18 -CPD-15205 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15205 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15205 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 -CPD-15206 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15206 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15206 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-18 -CPD-15207 SMILE CC(C)CC1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-15207 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9- C15H18N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-15207 InChIKey JYJCBJDZVMKEFV-LCYFTJDESA-N Marvin 26.1 7 2026-09-18 -CPD-15208 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15208 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15208 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-18 -CPD-15209 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15209 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15209 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 -CPD-15210 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15210 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15210 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-15211 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15211 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15211 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15212 SMILE [Fe+3].[Fe+3].CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-18 -CPD-15212 InChI InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/q;2*+3/p-1 C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-18 -CPD-15212 InChIKey PZBCTJOTVQDBKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15213 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15213 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15213 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -CPD-15215 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=N C38H57NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15215 InChI InChI=1S/C38H57NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,39H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+,39-38? C38H57NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15215 InChIKey FPUKDEHNDKJJGS-PQADOXGHSA-N Marvin 26.1 7 2026-09-18 -CPD-15216 SMILE COc1cc(ccc1N)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15216 InChI InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15216 InChIKey JNFGLYJROFAOQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15217 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15217 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15217 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 -CPD-15218 SMILE C[C@@]12C3OC3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15218 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9?,10-,11-,12-,13?,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15218 InChIKey XNBWKKYPKJHUKD-SUPOWNCOSA-M Marvin 26.1 7 2026-09-18 -CPD-15219 SMILE C[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15219 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15219 InChIKey QZNPNKJXABGCRC-UYFOZJQFSA-N Marvin 26.1 7 2026-09-18 -CPD-15222 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15222 InChI InChI=1S/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15222 InChIKey NOURWHKLHSWPGX-KIUBFKPTSA-N Marvin 26.1 7 2026-09-18 -CPD-15224 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15224 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15224 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -CPD-15225 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -CPD-15225 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-18 -CPD-15225 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-18 -CPD-15227 SMILE OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-15227 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-15227 InChIKey NABVFHUVYXEKSQ-OGADHKOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15228 SMILE C=C1CCOC1=O C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-15228 InChI InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-15228 InChIKey GSLDEZOOOSBFGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15229 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H43N5O12P 3 Marvin 26.1 7 2026-09-18 -CPD-15229 InChI InChI=1S/C19H40N5O12P/c1-19(28)5-32-18(12(27)16(19)24-2)35-14-7(22)3-6(21)13(11(14)26)34-17-9(23)15(36-37(29,30)31)10(25)8(4-20)33-17/h6-18,24-28H,3-5,20-23H2,1-2H3,(H2,29,30,31)/p+3/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18+,19-/m0/s1 C19H43N5O12P 3 Marvin 26.1 7 2026-09-18 -CPD-15229 InChIKey KJWHNKZLQYVMOX-SBBYWOSISA-Q Marvin 26.1 7 2026-09-18 -CPD-15230 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15230 InChI InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18+,19+/m1/s1 C19H42N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15230 InChIKey URWAJWIAIPFPJE-RPMBBHDKSA-S Marvin 26.1 7 2026-09-18 -CPD-15231 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15231 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15231 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-18 -CPD-15232 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15232 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-18 -CPD-15232 InChIKey CIDUJQMULVCIBT-GYWOEZHASA-S Marvin 26.1 7 2026-09-18 -CPD-15233 SMILE NOCc1ccc(Br)c(O)c1 C7H8BrNO2 0 Marvin 26.1 7 2026-09-18 -CPD-15233 InChI InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2 C7H8BrNO2 0 Marvin 26.1 7 2026-09-18 -CPD-15233 InChIKey QNWOSJAGFSUDFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15234 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C50H55O30 -1 Marvin 26.1 7 2026-09-18 -CPD-15234 InChI InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 C50H55O30 -1 Marvin 26.1 7 2026-09-18 -CPD-15234 InChIKey NXTHTMNXJOEVLR-RBRVVFPSSA-M Marvin 26.1 7 2026-09-18 -CPD-15236 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15236 InChI InChI=1S/C6H7O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9,12H/q-1/t1-,2-,3+ C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15236 InChIKey KWAOGGHHPYHYNN-FFEAPLRNSA-N Marvin 26.1 7 2026-09-18 -CPD-15237 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-18 -CPD-15237 InChI InChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/p-11/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130+,131-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1 C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-18 -CPD-15237 InChIKey GUNRHXMLFRYHFF-CEUXQSLOSA-C Marvin 26.1 7 2026-09-18 -CPD-15238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 -CPD-15238 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)255-260(214,215)216)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-134(209)147(150(138(245-158)97(181)80-171)257-264(225,226)259-263(223,224)232-70-69-165)250-159-133(208)146(149(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 -CPD-15238 InChIKey FZCDNPLWRSBPTA-AUDZSQHPSA-C Marvin 26.1 7 2026-09-18 -CPD-15240 SMILE O[C@@H]1[C@@H](O)[C@@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-15240 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12-/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-15240 InChIKey QSUILVWOWLUOEU-LIJGXYGRSA-M Marvin 26.1 7 2026-09-18 -CPD-15241 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-15241 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-15241 InChIKey PXMCURAOQSNMOZ-MDKMTUDGSA-N Marvin 26.1 7 2026-09-18 -CPD-15242 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 -CPD-15242 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)257-264(225,226)259-263(223,224)232-70-69-165)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-133(208)146(149(255-260(214,215)216)138(245-158)97(181)80-171)250-159-134(209)147(150(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-18 -CPD-15242 InChIKey XXKCSBHBCFUNLE-AUDZSQHPSA-C Marvin 26.1 7 2026-09-18 -CPD-15243 SMILE CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-15243 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-15243 InChIKey VWYANPOOORUCFJ-MBVQSDBHSA-N Marvin 26.1 7 2026-09-18 -CPD-15244 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15244 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15244 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-18 -CPD-15245 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)N1C=CC([O-])=NC1=O C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15245 InChI InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H9N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15245 InChIKey FCMSQGXJQIDTCO-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -CPD-15246 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H86N5O22 -1 Marvin 26.1 7 2026-09-18 -CPD-15246 InChI InChI=1S/C53H86N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(75-33(60)21-27(2)22-34(61)78-53-48(73-8)47(72-7)43(71-6)28(3)74-53)23-35(62)76-31-26-57(4)38(50(68)58(5)37(31)51(69)70)45(80-52-42(66)39(63)30(24-54)77-52)46-41(65)40(64)44(79-46)36-49(67)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-66H,9-24,26,54H2,1-8H3,(H,69,70)(H,56,59,67)/q-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41-,42+,43?,44?,45?,46?,47+,48+,52?,53-/m0/s1 C53H86N5O22 -1 Marvin 26.1 7 2026-09-18 -CPD-15246 InChIKey HEJAWEPKKJTEID-QNNVJXAASA-N Marvin 26.1 7 2026-09-18 -CPD-15247 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H85N5O25S -2 Marvin 26.1 7 2026-09-18 -CPD-15247 InChI InChI=1S/C53H86N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(77-33(60)21-27(2)22-34(61)80-53-48(75-8)47(74-7)42(73-6)28(3)76-53)23-35(62)78-31-26-57(4)38(50(67)58(5)37(31)51(68)69)44(82-52-40(64)39(63)30(24-54)79-52)45-41(65)46(83-84(70,71)72)43(81-45)36-49(66)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-65H,9-24,26,54H2,1-8H3,(H,68,69)(H,56,59,66)(H,70,71,72)/q-1/p-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41+,42?,43?,44?,45?,46+,47+,48+,52?,53-/m0/s1 C53H85N5O25S -2 Marvin 26.1 7 2026-09-18 -CPD-15247 InChIKey MKKDVNOVSUBBCL-QDGXOLTBSA-M Marvin 26.1 7 2026-09-18 -CPD-15248 SMILE CCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C51H81N5O25S -2 Marvin 26.1 7 2026-09-18 -CPD-15248 InChI InChI=1S/C51H82N5O25S/c1-9-10-11-12-13-14-15-16-17-18-27(75-31(58)19-25(2)20-32(59)78-51-46(73-8)45(72-7)40(71-6)26(3)74-51)21-33(60)76-29-24-55(4)36(48(65)56(5)35(29)49(66)67)42(80-50-38(62)37(61)28(22-52)77-50)43-39(63)44(81-82(68,69)70)41(79-43)34-47(64)54-30(57)23-53-34/h23,25-29,35-46,50-51,61-63H,9-22,24,52H2,1-8H3,(H,66,67)(H,54,57,64)(H,68,69,70)/q-1/p-1/t25?,26?,27?,28?,29-,35-,36?,37+,38+,39+,40?,41?,42?,43?,44+,45+,46+,50?,51-/m0/s1 C51H81N5O25S -2 Marvin 26.1 7 2026-09-18 -CPD-15248 InChIKey VEPHZQFQNJQYNX-RYEZYMTFSA-M Marvin 26.1 7 2026-09-18 -CPD-15249 SMILE CC(C)CCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC([O-])=O C43H66N5O21S -3 Marvin 26.1 7 2026-09-18 -CPD-15249 InChI InChI=1S/C43H68N5O21S/c1-21(2)13-11-9-7-6-8-10-12-14-23(64-28(52)16-22(3)15-27(50)51)17-29(53)65-25-20-47(4)32(41(58)48(5)31(25)42(59)60)37(68-43-34(55)33(54)24(18-44)66-43)38-35(56)39(69-70(61,62)63)36(67-38)30-40(57)46-26(49)19-45-30/h19,21-25,31-39,43,54-56H,6-18,20,44H2,1-5H3,(H,50,51)(H,59,60)(H,46,49,57)(H,61,62,63)/q-1/p-2/t22?,23?,24?,25-,31-,32?,33+,34+,35+,36?,37?,38?,39+,43?/m0/s1 C43H66N5O21S -3 Marvin 26.1 7 2026-09-18 -CPD-15249 InChIKey HFJDNSJIOVRCBP-HAJOSUABSA-L Marvin 26.1 7 2026-09-18 -CPD-15250 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-18 -CPD-15250 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-18 -CPD-15250 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-18 -CPD-15251 SMILE CCC(C)CCCC(C)CCCC(C)CCCC(C)C C20H42 0 Marvin 26.1 7 2026-09-18 -CPD-15251 InChI InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3 C20H42 0 Marvin 26.1 7 2026-09-18 -CPD-15251 InChIKey GGYKPYDKXLHNTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15252 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C C19H40 0 Marvin 26.1 7 2026-09-18 -CPD-15252 InChI InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 C19H40 0 Marvin 26.1 7 2026-09-18 -CPD-15252 InChIKey XOJVVFBFDXDTEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15253 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15253 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15253 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-18 -CPD-15254 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-15254 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-15254 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-18 -CPD-15255 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15255 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15255 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-18 -CPD-15256 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H98O11P -1 Marvin 26.1 7 2026-09-18 -CPD-15256 InChI InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/p-1/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1 C49H98O11P -1 Marvin 26.1 7 2026-09-18 -CPD-15256 InChIKey JTCUWWRWFRHYJL-OFPJJYCCSA-M Marvin 26.1 7 2026-09-18 -CPD-15257 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-15257 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-15257 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-18 -CPD-15258 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO6P 0 Marvin 26.1 7 2026-09-18 -CPD-15258 InChI InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1 C45H94NO6P 0 Marvin 26.1 7 2026-09-18 -CPD-15258 InChIKey YCISYUZWCSTBCY-FQWNWDHISA-N Marvin 26.1 7 2026-09-18 -CPD-15259 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-15259 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-15259 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-18 -CPD-15260 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15260 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15260 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-18 -CPD-15261 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-15261 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-15261 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-18 -CPD-15262 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15262 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15262 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -CPD-15263 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15263 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15263 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -CPD-15264 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15264 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15264 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -CPD-15265 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15265 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15265 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-18 -CPD-15266 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-15266 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-15266 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-18 -CPD-15267 SMILE CC(C)=C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N1CCC[C@H]1C2=O C21H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-15267 InChI InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1 C21H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-15267 InChIKey LQXCSIKDOISJTI-BZSNNMDCSA-N Marvin 26.1 7 2026-09-18 -CPD-15268 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15268 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15268 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-18 -CPD-15269 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-15269 InChI InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/t17-,18-,19+,20-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-15269 InChIKey RXQNESSHTIRLBK-YMQHIKHWSA-N Marvin 26.1 7 2026-09-18 -CPD-15272 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-15272 InChI InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/t17-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-15272 InChIKey SRKBASTXQAAMHZ-YMQHIKHWSA-N Marvin 26.1 7 2026-09-18 -CPD-15273 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15273 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15273 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -CPD-15274 SMILE CC1(C)[C@@H]2CC34CCCN3C(=O)C2(C[C@]11Nc2ccccc2C1=O)N=C4[O-] C21H22N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15274 InChI InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/p-1/t14-,19?,20?,21+/m0/s1 C21H22N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15274 InChIKey MWOFPQAPILIIPR-XJPVNGNMSA-M Marvin 26.1 7 2026-09-18 -CPD-15275 SMILE Oc1ccc(cc1)C(=O)CCc1c(O)cc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-15275 InChI InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)13(18)6-5-12-14(19)7-11(17)8-15(12)20/h1-4,7-8,16-17,19-20H,5-6H2 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-15275 InChIKey BGXMCVFPVOOLOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15276 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-15276 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-15276 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-15277 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 -CPD-15277 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-18 -CPD-15277 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 -CPD-15279 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 -CPD-15279 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-18 -CPD-15279 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-18 -CPD-15280 SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-15280 InChI 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O[C@H](CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C25H23O15 -1 Marvin 26.1 7 2026-09-18 -CPD-15284 InChI InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,30,32-34H,7-8H2,(H4-,26,27,28,29,35,36)/p-1/t15-,18-,20-,21+,22-,25-/m1/s1 C25H23O15 -1 Marvin 26.1 7 2026-09-18 -CPD-15284 InChIKey ROSVQRYSFQBSRT-FOQZLENISA-M Marvin 26.1 7 2026-09-18 -CPD-15285 SMILE C[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-15285 InChI InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-15285 InChIKey CYZKJBZEIFWZSR-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-15286 SMILE OC[C@H]1O[C@@H](OC(=O)C[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C10H15O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15286 InChI 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O[C@H]1[C@H](O)[C@H]2COC(=O)CC(O)C(=O)OC[C@@H]3O[C@H](Oc4cc([O-])cc5[o+]c(c(O[C@H](O2)[C@@H]1O)cc45)-c1ccc(O)c(O)c1)[C@@H](O)[C@H](O)[C@H]3O C31H32O19 0 Marvin 26.1 7 2026-09-18 -CPD-15295 InChI InChI=1S/C31H32O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,19-20,22-27,30-31,35,37-42H,7-9H2,(H2-,32,33,34)/t15?,19-,20+,22-,23+,24+,25-,26+,27-,30+,31-/m1/s1 C31H32O19 0 Marvin 26.1 7 2026-09-18 -CPD-15295 InChIKey QFZHDMKCXNVVKG-IARMHKLFSA-N Marvin 26.1 7 2026-09-18 -CPD-15297 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -CPD-15297 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21+,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-18 -CPD-15297 InChIKey BRMDRKOAVZEJCS-WJBZLOKGSA-M Marvin 26.1 7 2026-09-18 -CPD-15299 SMILE CC(C)c1cc(c(C)cc1OC(=O)N1CCCCC1)[N+](C)(C)C C19H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-15299 InChI InChI=1S/C19H31N2O2/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20/h12-14H,7-11H2,1-6H3/q+1 C19H31N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-15299 InChIKey DAWHVWFOONWLEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-153 SMILE [O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O C8H7O6 -3 Marvin 26.1 7 2026-09-18 -CPD-153 InChI InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- C8H7O6 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-15301 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15302 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-15302 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-15302 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-18 -CPD-15303 SMILE [O-]C(=O)[C@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15303 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15303 InChIKey DWAKNKKXGALPNW-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-15304 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-15304 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-15304 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-15305 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15305 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15305 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-18 -CPD-15306 SMILE C[C@@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15306 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15306 InChIKey LHQIJBMDNUYRAM-AWFVSMACSA-O Marvin 26.1 7 2026-09-18 -CPD-15307 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-18 -CPD-15307 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-18 -CPD-15307 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15308 SMILE OC[C@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15308 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6-/m0/s1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15308 InChIKey ZGVMPFVEKWHFKX-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -CPD-15309 SMILE Oc1nc([O-])c2nccnc2n1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15309 InChI InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/p-1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15309 InChIKey UYEUUXMDVNYCAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15310 SMILE C[C@H](O)[C@H](O)c1cnc2[NH+]=C([O-])NC(O)c2n1 C9H12N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-15310 InChI InChI=1S/C9H12N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,6,8,14-16H,1H3,(H2,10,12,13,17)/t3-,6-,8?/m0/s1 C9H12N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-15310 InChIKey AEKCRCJCGPCCRN-PRKKPRNGSA-N Marvin 26.1 7 2026-09-18 -CPD-15311 SMILE C[C@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15311 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15311 InChIKey LHQIJBMDNUYRAM-BBIVZNJYSA-O Marvin 26.1 7 2026-09-18 -CPD-15312 SMILE C[C@@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15312 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15312 InChIKey LHQIJBMDNUYRAM-CVYQJGLWSA-O Marvin 26.1 7 2026-09-18 -CPD-15313 SMILE C[C@@H](O)[C@@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15313 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15313 InChIKey LNXRKRFGNHXANN-AWFVSMACSA-O Marvin 26.1 7 2026-09-18 -CPD-15314 SMILE C[C@H](O)[C@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15314 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15314 InChIKey LNXRKRFGNHXANN-DZSWIPIPSA-O Marvin 26.1 7 2026-09-18 -CPD-15315 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15315 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15315 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15316 SMILE CC(=O)OC\C=C\c1ccccc1 C11H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-15316 InChI InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ C11H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-15316 InChIKey WJSDHUCWMSHDCR-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 -CPD-15317 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15317 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15317 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-18 -CPD-15318 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15318 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15318 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-18 -CPD-15319 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15319 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15319 InChIKey ONTAOGAXMOTXQW-FWRGRRDFSA-M Marvin 26.1 7 2026-09-18 -CPD-15320 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-15320 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-15320 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -CPD-15321 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-15321 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-15321 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD-15322 SMILE [NH3+][C@@H](CCc1ccccc1)C([O-])=O C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15322 InChI InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15322 InChIKey JTTHKOPSMAVJFE-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-15323 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15323 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15323 InChIKey ZNAJIKYTBCGAQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15324 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15324 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15324 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15325 SMILE [O-]C(=O)C(Cc1ccccc1)C(=O)C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15325 InChI InChI=1S/C11H10O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-15325 InChIKey FQQOIIGFBAVLQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15326 SMILE [O-]C(=O)C(=O)CCc1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15326 InChI InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15326 InChIKey PPKAIMDMNWBOKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15327 SMILE CC(C)C[C@H](N=C([O-])[C@H](CCc1ccccc1)N=C([O-])C[NH+]1CCOCC1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-15327 InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p-3/t31-,32-,33-,34-,40+/m0/s1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-15327 InChIKey BLMPQMFVWMYDKT-NZTKNTHTSA-K Marvin 26.1 7 2026-09-18 -CPD-15328 SMILE [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCCC1C([O-])=O C21H31N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15328 InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18?/m0/s1 C21H31N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-15328 InChIKey RLAWWYSOJDYHDC-UBFHEZILSA-N Marvin 26.1 7 2026-09-18 -CPD-15329 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15329 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15329 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -CPD-15332 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15332 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15332 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15344 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15344 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15344 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-15345 SMILE C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15345 InChI InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15345 InChIKey IRZQDMYEJPNDEN-CBAPKCEASA-N Marvin 26.1 7 2026-09-18 -CPD-15346 SMILE CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](Oc3ccc(C[C@H]4N=C([O-])[C@@H](N=C([O-])CN=C([O-])[C@H](CO)N=C([O-])[C@H](N=C([O-])[C@@H]([NH+]=C4[O-])[C@@H](O)[C@@H]4CNC(=[NH2+])N4)[C@@H](O)[C@@H]4CNC(=[NH2+])N4[C@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](C)c4ccccc4)cc3)[C@@H](O)[C@H]2O)[C@H]1O C58H81N12O26 -3 Marvin 26.1 7 2026-09-18 -CPD-15346 InChI InChI=1S/C58H84N12O26/c1-21(2)13-33(75)94-47-39(78)30(19-72)92-56(45(47)84)95-46-31(20-73)93-55(44(83)41(46)80)91-25-11-9-23(10-12-25)14-26-49(86)68-35(37(76)27-15-62-57(59)66-27)52(89)69-36(38(77)29-16-63-58(60)70(29)53-42(81)40(79)43(82)54(90)96-53)51(88)65-28(18-71)48(85)61-17-32(74)67-34(50(87)64-26)22(3)24-7-5-4-6-8-24/h4-12,21-22,26-31,34-47,53-56,71-73,76-84,90H,13-20H2,1-3H3,(H2,60,63)(H,61,85)(H,64,87)(H,65,88)(H,67,74)(H,68,86)(H,69,89)(H3,59,62,66)/p-3/t22-,26+,27-,28-,29-,30+,31+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,53-,54-,55-,56+/m0/s1 C58H81N12O26 -3 Marvin 26.1 7 2026-09-18 -CPD-15346 InChIKey HGEQEKWFMRZMKT-ONIHXMSRSA-K Marvin 26.1 7 2026-09-18 -CPD-15348 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15348 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15348 InChIKey UUNDNXAUGOYPPT-ASMJPISFSA-L Marvin 26.1 7 2026-09-18 -CPD-15349 SMILE OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15349 InChI InChI=1S/C12H23O14P/c13-3-12(19)10(6(15)4(14)1-23-12)26-11-9(18)8(17)7(16)5(25-11)2-24-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15349 InChIKey AASZVRNECXIAGT-GWRCVIBKSA-L Marvin 26.1 7 2026-09-18 -CPD-15351 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-15351 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-15351 InChIKey YQYJSBFKSSDGFO-YFPNOICHSA-M Marvin 26.1 7 2026-09-18 -CPD-15352 SMILE CO[C@@H]1[C@H](C)O[C@H](OCC(=O)[C@H]2O[C@@H](Oc3ccc(\C=C(/C)\C(\[O-])=N\[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(ncnc45)N(C)C)cc3O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@H]1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 -CPD-15352 InChI InChI=1S/C37H50N6O14/c1-16(34(50)41-24-23(12-44)55-35(26(24)47)43-15-40-25-32(42(4)5)38-14-39-33(25)43)10-19-8-9-22(20(45)11-19)56-37-28(49)27(48)31(57-37)21(46)13-53-36-17(2)29(51-6)30(52-7)18(3)54-36/h8-11,14-15,17-18,23-24,26-31,35-37,44-45,47-49H,12-13H2,1-7H3,(H,41,50)/p-1/b16-10+/t17-,18-,23+,24+,26+,27-,28-,29+,30+,31+,35+,36-,37+/m0/s1 C37H49N6O14 -1 Marvin 26.1 7 2026-09-18 -CPD-15352 InChIKey NNAYAGCYEIUGRC-CKMIHJLVSA-M Marvin 26.1 7 2026-09-18 -CPD-15353 SMILE COc1ccc(\C=C(/N)\C(\O)=N\[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1O C22H27N7O6 0 Marvin 26.1 7 2026-09-18 -CPD-15353 InChI InChI=1S/C22H27N7O6/c1-28(2)19-17-20(25-9-24-19)29(10-26-17)22-18(32)16(15(8-30)35-22)27-21(33)12(23)6-11-4-5-14(34-3)13(31)7-11/h4-7,9-10,15-16,18,22,30-32H,8,23H2,1-3H3,(H,27,33)/b12-6-/t15-,16-,18-,22-/m1/s1 C22H27N7O6 0 Marvin 26.1 7 2026-09-18 -CPD-15353 InChIKey UKSNPQPAROIFBP-NDHCZCPUSA-N Marvin 26.1 7 2026-09-18 -CPD-15358 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-15358 InChI InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/p-2/t11-,12-/m0/s1 C20H18N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-15358 InChIKey KLXJDVFEFZPIMN-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-15360 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H18N5O10P2S -3 Marvin 26.1 7 2026-09-18 -CPD-15361 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15361 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15361 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-18 -CPD-15362 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15362 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15362 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-18 -CPD-15363 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15363 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15363 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-18 -CPD-15364 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15364 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15364 InChIKey BHVZCCKRRPYXCV-MGNVXPIMSA-I Marvin 26.1 7 2026-09-18 -CPD-15365 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15365 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,11,14,25-28,32-34,38,47,50-51H,4,7-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b6-5-,14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15365 InChIKey QEBZGOIPMJEISG-APEVUUACSA-I Marvin 26.1 7 2026-09-18 -CPD-15366 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15366 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h13,16,27-30,34-36,40,49,52-53H,4-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15366 InChIKey JJYIVZKVZZSDMC-GXVFDTDKSA-I Marvin 26.1 7 2026-09-18 -CPD-15367 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15367 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16,27-30,34-36,40,49,52-53H,4,7-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15367 InChIKey YXBOBEUNDFMUCP-UBNAOBJYSA-I Marvin 26.1 7 2026-09-18 -CPD-15368 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15368 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-28,30,34-36,40,49,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15368 InChIKey NQXRRZBOZBKGIU-MHAUFEDZSA-I Marvin 26.1 7 2026-09-18 -CPD-15369 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15369 InChI InChI=1S/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15369 InChIKey CHMQNMKVOYFHHX-SGPQCWJRSA-I Marvin 26.1 7 2026-09-18 -CPD-15370 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15370 InChI 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InChI=1S/C20H36N6O8/c1-10(22)16(28)26-14(20(33)34)7-8-15(27)25-13(6-4-5-9-21)18(30)23-11(2)17(29)24-12(3)19(31)32/h10-14H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,29)(H,25,27)(H,26,28)(H,31,32)(H,33,34)/p-4/t10-,11+,12+,13-,14-/m0/s1 C20H32N6O8 -4 Marvin 26.1 7 2026-09-18 -CPD-15384 InChIKey MCIBYIIODNXVSL-ZSLBOAEBSA-J Marvin 26.1 7 2026-09-18 -CPD-15385 SMILE COC([O-])=N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n12)C(=O)OC C21H27N6O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15385 InChI InChI=1S/C21H28N6O10/c1-8-9(5-10(29)12(19(33)35-3)24-21(34)36-4)27-17(32)13-16(25(2)20(27)23-8)26(7-22-13)18-15(31)14(30)11(6-28)37-18/h7,10-12,14-15,18,28-31H,5-6H2,1-4H3,(H,24,34)/p-1/t10?,11-,12+,14-,15-,18-/m1/s1 C21H27N6O10 -1 Marvin 26.1 7 2026-09-18 -CPD-15385 InChIKey OBCAXUIWCCSJPT-JPZHCBQBSA-M Marvin 26.1 7 2026-09-18 -CPD-15386 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=O)n1 C13H15N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15386 InChI InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1 C13H15N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15386 InChIKey QUZQVVNSDQCAOL-WOUKDFQISA-N Marvin 26.1 7 2026-09-18 -CPD-15387 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15387 InChI InChI=1S/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15387 InChIKey JCZSFCLRSONYLH-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 -CPD-15388 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1C C14H17N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15388 InChI InChI=1S/C14H17N5O5/c1-5-6(2)19-12(23)8-11(17-14(19)16-5)18(4-15-8)13-10(22)9(21)7(3-20)24-13/h4,7,9-10,13,20-22H,3H2,1-2H3,(H,16,17)/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15388 InChIKey BINGDNLMMYSZFR-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 -CPD-15389 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C15H19N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15389 InChI InChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10-,11-,14-/m1/s1 C15H19N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-15389 InChIKey HOEIPINIBKBXTJ-IDTAVKCVSA-N Marvin 26.1 7 2026-09-18 -CPD-15390 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -CPD-15390 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-18 -CPD-15390 InChIKey YOULUYQLPWJYAF-KVQBGUIXSA-L Marvin 26.1 7 2026-09-18 -CPD-15391 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])([O-])=O)[C@@H](CO)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-15391 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-15391 InChIKey UEUPTUCWIHOIMK-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -CPD-15392 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -CPD-15392 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -CPD-15392 InChIKey FVSAHFFHPOLBLL-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -CPD-15393 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-15393 InChI InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-15393 InChIKey LXKGKXYIAAKOCT-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -CPD-15399 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1CCC([NH3+])C([O-])=O C17H22N6O7 0 Marvin 26.1 7 2026-09-18 -CPD-15399 InChI InChI=1S/C17H22N6O7/c1-6-8(3-2-7(18)16(28)29)23-14(27)10-13(21-17(23)20-6)22(5-19-10)15-12(26)11(25)9(4-24)30-15/h5,7,9,11-12,15,24-26H,2-4,18H2,1H3,(H,20,21)(H,28,29)/t7?,9-,11-,12-,15-/m1/s1 C17H22N6O7 0 Marvin 26.1 7 2026-09-18 -CPD-15399 InChIKey LJPGDRLVCXGOBU-MEUKVILTSA-N Marvin 26.1 7 2026-09-18 -CPD-154 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6 0 Marvin 26.1 7 2026-09-18 -CPD-15400 SMILE [CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H13N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15400 InChI InChI=1S/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H13N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-15400 InChIKey FMJPFPZKXLRBOJ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -CPD-15401 SMILE CN1c2nc(C)c(CCC([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C18H24N6O7 0 Marvin 26.1 7 2026-09-18 -CPD-15401 InChI InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8?,10-,12-,13-,16-/m1/s1 C18H24N6O7 0 Marvin 26.1 7 2026-09-18 -CPD-15401 InChIKey WFCOGXPRDSFHPT-PQNMNNSOSA-N Marvin 26.1 7 2026-09-18 -CPD-15403 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[S+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]1O C16H23N6O7S 1 Marvin 26.1 7 2026-09-18 -CPD-15403 InChI InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1 C16H23N6O7S 1 Marvin 26.1 7 2026-09-18 -CPD-15403 InChIKey VFFTYSZNZJBRBG-DYXDMYNLSA-O Marvin 26.1 7 2026-09-18 -CPD-15405 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15405 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15405 InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 -CPD-15406 SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15406 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-15406 InChIKey PNNNRSAQSRJVSB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 -CPD-15407 SMILE CC(O)[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15407 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7?,8-,9+,10+,11+,12+,13-,15-/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15407 InChIKey NPFKVELMLMVECN-XDLUZWQFSA-K Marvin 26.1 7 2026-09-18 -CPD-15408 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15408 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15408 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15409 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15409 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-15409 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-1541 SMILE ON=NO H2N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-1541 InChI InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) H2N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-1541 InChIKey NFMHSPWHNQRFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15411 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-15411 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-15411 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 -CPD-15412 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-15412 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-15412 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-18 -CPD-15413 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-15413 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-15413 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-18 -CPD-15414 SMILE [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-15414 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-15414 InChIKey XHNWDEHKMJLKGG-DMTCNVIQSA-O Marvin 26.1 7 2026-09-18 -CPD-15415 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15415 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15415 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15416 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15416 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15416 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15417 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-15417 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-15417 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-18 -CPD-15418 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15418 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15-/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15418 InChIKey DVDRTBMEUQUIJJ-PQDOKGBGSA-K Marvin 26.1 7 2026-09-18 -CPD-15419 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 -CPD-15419 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-18 -CPD-15419 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 -CPD-15420 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-15420 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-15420 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-18 -CPD-15421 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15421 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15421 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-18 -CPD-15422 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15422 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15422 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15423 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15423 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15423 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15424 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-15424 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-15424 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-15425 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-15425 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-18 -CPD-15425 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 -CPD-15426 SMILE CC1(C)OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-15426 InChI InChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5+,6?/m0/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-15426 InChIKey JXMNUDDLKRSCSG-JMSAOHGTSA-N Marvin 26.1 7 2026-09-18 -CPD-15427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15427 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68+,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15427 InChIKey UUCCUHBMBRNBLG-ZZQCAVOXSA-K Marvin 26.1 7 2026-09-18 -CPD-15428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15428 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15428 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-18 -CPD-15429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15429 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15429 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-18 -CPD-15430 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15430 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15430 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-18 -CPD-15431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15431 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15431 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-18 -CPD-15432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15432 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15432 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-18 -CPD-15433 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15433 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15433 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-18 -CPD-15434 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15434 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15434 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-18 -CPD-15435 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -CPD-15435 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-18 -CPD-15435 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-18 -CPD-15436 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15436 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -CPD-15495 InChI InChI=1S/C17H26N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-12,15,20-22H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,15+/m0/s1 C17H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15495 InChIKey BZFIQNRMGGOSLJ-XGBCXMNYSA-K Marvin 26.1 7 2026-09-18 -CPD-15496 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15496 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15+/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15496 InChIKey DVDRTBMEUQUIJJ-FNTRQBMGSA-K Marvin 26.1 7 2026-09-18 -CPD-15497 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-15499 InChI InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-15499 InChIKey FADCOUQPHXGWQS-ZCDXYYCTSA-N Marvin 26.1 7 2026-09-18 -CPD-155 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-155 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6- C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-155 InChIKey VYPPEYAOCURAAE-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 -CPD-15500 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-18 -CPD-15500 InChI InChI=1S/C27H42O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-18,20-21,23,30H,6-15H2,1-5H3/t18-,20-,21+,23+,25-,26-,27-/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-18 -CPD-15500 InChIKey AJPPBYXIXOLGAV-QHKDMNIJSA-N Marvin 26.1 7 2026-09-18 -CPD-15501 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H40O3 0 Marvin 26.1 7 2026-09-18 -CPD-15501 InChI InChI=1S/C27H40O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h15-18,20-21,30H,6-14H2,1-5H3/t18-,20-,21+,25-,26-,27-/m1/s1 C27H40O3 0 Marvin 26.1 7 2026-09-18 -CPD-15501 InChIKey JQECLOFLPBXSHY-HYKFAYIJSA-N Marvin 26.1 7 2026-09-18 -CPD-15502 SMILE CC(C)=CCc1cc(ccc1O)C(O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15502 InChI InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15502 InChIKey VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15504 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 -CPD-15504 InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-18 -CPD-15504 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-18 -CPD-15505 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-15505 InChI InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-15505 InChIKey ADJIOBLYKGQIDH-NOVLVJNXSA-N Marvin 26.1 7 2026-09-18 -CPD-15506 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O5 0 Marvin 26.1 7 2026-09-18 -CPD-15506 InChI InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C27H42O5 0 Marvin 26.1 7 2026-09-18 -CPD-15506 InChIKey PDQPHVPWJVSDEA-IHTFJKPZSA-N Marvin 26.1 7 2026-09-18 -CPD-15507 SMILE N[C@H](C([O-])=O)C(=O)c1ccc(O)cc1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15507 InChI InChI=1S/C9H9NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,10H2,(H,13,14)/p-1/t7-/m0/s1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15507 InChIKey OHSQAUATHYZSNO-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-15508 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-15508 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-15508 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15509 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2)OC1(C)C C35H37N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15509 InChI InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41)/p-1/t28-,29+,30-,34-/m1/s1 C35H37N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15509 InChIKey GMMYCBAAMDJSHV-YQQRZDPSSA-M Marvin 26.1 7 2026-09-18 -CPD-15510 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C36H39N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15510 InChI InChI=1S/C36H40N2O11/c1-17(2)8-10-20-16-21(11-14-24(20)39)32(42)38-26-27(40)22-12-15-25(19(4)29(22)47-34(26)44)46-35-28(41)30(31(45-7)36(5,6)49-35)48-33(43)23-13-9-18(3)37-23/h8-9,11-16,28,30-31,35,37,39-41H,10H2,1-7H3,(H,38,42)/p-1/t28-,30+,31-,35-/m1/s1 C36H39N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-15510 InChIKey ZATPHMBOGMQGLL-XSSHFUAWSA-M Marvin 26.1 7 2026-09-18 -CPD-15512 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15512 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-15512 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15515 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15515 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15515 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15516 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15516 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15516 InChIKey HEFNNWSXXWATRW-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-15517 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15517 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m1/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15517 InChIKey HEFNNWSXXWATRW-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -CPD-15518 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O C14H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15518 InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C14H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15518 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -CPD-15520 SMILE O=C1C[C@H]2CC=CN12 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15520 InChI InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-15520 InChIKey YZBQHRLRFGPBSL-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD-15521 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-15521 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-15521 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15522 SMILE C[C@H](O)CC[C@H](C)O C6H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15522 InChI InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 C6H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-15522 InChIKey OHMBHFSEKCCCBW-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -CPD-15523 SMILE ClCCC(=O)c1ccccc1 C9H9ClO 0 Marvin 26.1 7 2026-09-18 -CPD-15523 InChI InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 C9H9ClO 0 Marvin 26.1 7 2026-09-18 -CPD-15523 InChIKey KTJRGPZVSKWRTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15524 SMILE O[C@H](CCCl)c1ccccc1 C9H11ClO 0 Marvin 26.1 7 2026-09-18 -CPD-15524 InChI InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1 C9H11ClO 0 Marvin 26.1 7 2026-09-18 -CPD-15524 InChIKey JZFUHAGLMZWKTF-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD-15526 SMILE CC12C(NCN=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H12N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-15526 InChI InChI=1S/C10H14N4O3/c1-9-4(11-3-12-6(9)15)10(2)5(9)13-8(17)14-7(10)16/h4-5,11H,3H2,1-2H3,(H,12,15)(H2,13,14,16,17)/p-2 C10H12N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-15526 InChIKey FUVBFHHFGQNFFS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15528 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-18 -CPD-15528 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-18 -CPD-15528 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-18 -CPD-15529 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-18 -CPD-15529 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 -CPD-15529 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-18 -CPD-15530 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15530 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15530 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-18 -CPD-15531 SMILE OCC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-15531 InChI InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)/p+1 C5H8N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-15531 InChIKey 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Marvin 26.1 7 2026-09-18 -CPD-15534 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -CPD-15534 InChIKey PKYGGJJSPHKEPX-GRMGBYEUSA-J Marvin 26.1 7 2026-09-18 -CPD-15535 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(C(=O)c3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -CPD-15535 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-18 -CPD-15535 InChIKey ULCYRFMKALIVKM-OHQCDDMMSA-J Marvin 26.1 7 2026-09-18 -CPD-15536 SMILE 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CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15567 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15567 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-18 -CPD-15568 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15568 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15568 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 -CPD-15570 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15570 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15570 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-15572 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15572 InChI 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2026-09-18 -CPD-15590 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15590 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15590 InChIKey GZCGUPFRVQAUEE-KCDKBNATSA-N Marvin 26.1 7 2026-09-18 -CPD-15592 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-15592 InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-15592 InChIKey RJKBJEZZABBYBA-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 -CPD-15594 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15594 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15594 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-18 -CPD-15595 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-18 -CPD-15595 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-18 -CPD-15595 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-18 -CPD-15596 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15596 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15596 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 -CPD-15598 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15598 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14-,15-,17-/m1/s1 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15626 InChIKey GZCGUPFRVQAUEE-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 -CPD-15627 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15627 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15627 InChIKey WQZGKKKJIJFFOK-UKFBFLRUSA-N Marvin 26.1 7 2026-09-18 -CPD-15628 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15628 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15628 InChIKey WQZGKKKJIJFFOK-QZABAPFNSA-N Marvin 26.1 7 2026-09-18 -CPD-15629 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15629 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15629 InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 -CPD-15630 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15630 InChI InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15630 InChIKey UWARRXZVZDFPQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15631 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15631 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15631 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15632 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(O)c(OC)cc2O1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15632 InChI InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15632 InChIKey UUQJTIHOVGMQIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15633 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15633 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-15633 InChIKey IAJILQKETJEXLJ-RSJOWCBRSA-M Marvin 26.1 7 2026-09-18 -CPD-15634 SMILE COc1cc2O[C@@H](CC(=O)c2c(O)c1O)c1ccc(O)cc1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15634 InChI InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3/t11-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15634 InChIKey NTPLIZCSFKSXCB-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -CPD-15635 SMILE CCCCCC\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15635 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15635 InChIKey KFMWWNZRDBMYES-YGUIASHKSA-I Marvin 26.1 7 2026-09-18 -CPD-15637 SMILE CCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15637 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15637 InChIKey UUIVZEBYPBPKLL-DXAZUOFZSA-I Marvin 26.1 7 2026-09-18 -CPD-15638 SMILE CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-15638 InChI InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26?,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-15638 InChIKey JNTQSSGVHLUIBL-BDIFCNIJSA-N Marvin 26.1 7 2026-09-18 -CPD-15639 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD-15639 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD-15639 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-18 -CPD-15642 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15642 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15642 InChIKey XBILTLYIKDPORV-BFGNOKPYSA-J Marvin 26.1 7 2026-09-18 -CPD-15643 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15643 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15643 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-18 -CPD-15644 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15644 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15644 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-18 -CPD-15645 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15645 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15645 InChIKey INJACODUUNZJCO-YIEDRTRZSA-J Marvin 26.1 7 2026-09-18 -CPD-15646 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15646 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15646 InChIKey INJACODUUNZJCO-STPPRWQLSA-J Marvin 26.1 7 2026-09-18 -CPD-15647 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15647 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15647 InChIKey INJACODUUNZJCO-WNSRFTAOSA-J Marvin 26.1 7 2026-09-18 -CPD-15648 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15648 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15648 InChIKey INJACODUUNZJCO-QLGOPVMHSA-J Marvin 26.1 7 2026-09-18 -CPD-15649 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15649 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-18 -CPD-15649 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-18 -CPD-15650 SMILE CCCCCC\C=C\CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15650 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15650 InChIKey KFMWWNZRDBMYES-HEVZYKJKSA-I Marvin 26.1 7 2026-09-18 -CPD-15651 SMILE CCCCCC\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15651 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15651 InChIKey UUIVZEBYPBPKLL-HMXWSVNBSA-I Marvin 26.1 7 2026-09-18 -CPD-15652 SMILE CCCCCC\C=C\CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15652 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15652 InChIKey ADZJVTNIXNSNGU-OVQIFRBASA-I Marvin 26.1 7 2026-09-18 -CPD-15653 SMILE CCCCCC\C=C/CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15653 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15653 InChIKey ADZJVTNIXNSNGU-UKOYHULUSA-I Marvin 26.1 7 2026-09-18 -CPD-15654 SMILE CCCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15654 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15654 InChIKey SZKPLUULGGERFD-NFPSBOAPSA-I Marvin 26.1 7 2026-09-18 -CPD-15655 SMILE CCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15655 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h10-11,19-21,25-27,31,42-43H,4-9,12-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b11-10+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15655 InChIKey HVXCCJIYXIZGOP-NADLOITOSA-I Marvin 26.1 7 2026-09-18 -CPD-15656 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15656 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15656 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-18 -CPD-15657 SMILE CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15657 InChI InChI=1S/C32H56N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,40,43-44H,4-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/t20-,21-,25-,26-,27+,31-/m1/s1 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15657 InChIKey JIOGXINZSOQEGE-MAWALYKISA-I Marvin 26.1 7 2026-09-18 -CPD-15658 SMILE CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15658 InChI InChI=1S/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15658 InChIKey PDYUUZANEPCZPL-JOQFVOQGSA-I Marvin 26.1 7 2026-09-18 -CPD-15659 SMILE CCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15659 InChI InChI=1S/C28H48N7O18P3S/c1-4-5-6-16(36)11-19(38)57-10-9-30-18(37)7-8-31-26(41)23(40)28(2,3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,36,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15659 InChIKey VISQBWUSDZWVMM-FPVIQYCMSA-I Marvin 26.1 7 2026-09-18 -CPD-15660 SMILE CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15660 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15660 InChIKey YYGYPCRWZMLSGK-XMWLYHNJSA-I Marvin 26.1 7 2026-09-18 -CPD-15661 SMILE CCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15661 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15661 InChIKey SZKPLUULGGERFD-MSNZEOPQSA-I Marvin 26.1 7 2026-09-18 -CPD-15662 SMILE CCCCCC\C=C\[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15662 InChI InChI=1S/C32H54N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-21,25-27,31,40,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t20-,21-,25-,26-,27+,31-/m1/s1 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15662 InChIKey ANVRIWFXMMCUPH-QYZXFXBMSA-I Marvin 26.1 7 2026-09-18 -CPD-15663 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15663 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15663 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-18 -CPD-15664 SMILE CC([O-])=N[C@@H]1[C@@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15664 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4+,5-,6-,8-/m0/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15664 InChIKey KSOXQRPSZKLEOR-DSONUZEHSA-L Marvin 26.1 7 2026-09-18 -CPD-15665 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15665 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-15665 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-18 -CPD-15666 SMILE CCCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15666 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15666 InChIKey OOSDLBAXVXKFIB-GTUBXKNVSA-I Marvin 26.1 7 2026-09-18 -CPD-15667 SMILE CCCCCC\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15667 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15667 InChIKey FDXHXLPCLXEYSU-DXAZUOFZSA-I Marvin 26.1 7 2026-09-18 -CPD-15668 SMILE CCCCCC\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15668 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15668 InChIKey AFMMIIQKXQNEDN-NSDZGHCESA-I Marvin 26.1 7 2026-09-18 -CPD-15670 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15670 InChI InChI=1S/C17H28N4O15P2/c1-6-11(23)13(25)10(19-7(2)18)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(22)20-17(21)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31)(H,20,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15670 InChIKey UXKJBHSGCBKJOM-NAGKVERXSA-L Marvin 26.1 7 2026-09-18 -CPD-15671 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15671 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15671 InChIKey XOCCAGJZGBCJME-TZZNRFIBSA-M Marvin 26.1 7 2026-09-18 -CPD-15672 SMILE C[C@@H]1O[C@H](O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C8H17N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-15672 InChI InChI=1S/C8H16N2O4/c1-3-6(11)7(12)5(8(13)14-3)10-4(2)9/h3,5-8,11-13H,1-2H3,(H2,9,10)/p+1/t3-,5-,6+,7-,8-/m0/s1 C8H17N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-15672 InChIKey XBSVYAGRRNCOLB-TZZNRFIBSA-O Marvin 26.1 7 2026-09-18 -CPD-15673 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H]1N=C(C)[O-])C([O-])=O C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15673 InChI InChI=1S/C19H29N5O17P2/c1-6(20)21-10-11(22-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)24-4-3-9(26)23-19(24)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H2,20,21)(H,22,25)(H,30,31)(H,33,34)(H,35,36)(H,23,26,32)/p-4/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-15673 InChIKey MZPFKUNCKIWISV-ZVWGYSLJSA-J Marvin 26.1 7 2026-09-18 -CPD-15674 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C10H16N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15674 InChI InChI=1S/C10H17N3O6/c1-3(11)12-5-6(13-4(2)14)10(18)19-8(7(5)15)9(16)17/h5-8,10,15,18H,1-2H3,(H2,11,12)(H,13,14)(H,16,17)/p-1/t5-,6+,7+,8+,10+/m1/s1 C10H16N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-15674 InChIKey LLLDSXZYDBPJHE-FVAYPZGXSA-M Marvin 26.1 7 2026-09-18 -CPD-15675 SMILE CCCCCC\C=C\CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15675 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15675 InChIKey OOSDLBAXVXKFIB-BJBRNGJVSA-I Marvin 26.1 7 2026-09-18 -CPD-15676 SMILE CCCCCC\C=C\CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15676 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15676 InChIKey FDXHXLPCLXEYSU-HMXWSVNBSA-I Marvin 26.1 7 2026-09-18 -CPD-15677 SMILE CCCCCC\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15677 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15677 InChIKey AFMMIIQKXQNEDN-DUPKWVSKSA-I Marvin 26.1 7 2026-09-18 -CPD-15678 SMILE CCCCCC\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15678 InChI InChI=1S/C32H52N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-19,21,25-27,31,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15678 InChIKey XBFQFVLNMJDDNG-DUPKWVSKSA-I Marvin 26.1 7 2026-09-18 -CPD-15679 SMILE CCCCCC\C=C\CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15679 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7+ C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15679 InChIKey GDTXICBNEOEPAZ-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 -CPD-15680 SMILE CCCCCC\C=C/CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15680 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7- C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15680 InChIKey GDTXICBNEOEPAZ-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 -CPD-15681 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15681 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15681 InChIKey XOCCAGJZGBCJME-DQPRTBOESA-M Marvin 26.1 7 2026-09-18 -CPD-15682 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15682 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15682 InChIKey XOCCAGJZGBCJME-WEAIKQDOSA-M Marvin 26.1 7 2026-09-18 -CPD-15683 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15683 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15683 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-18 -CPD-15684 SMILE CCCCCC\C=C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15684 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,22-24,28-30,34,45-46H,4-8,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15684 InChIKey AMANZGDVBADZLH-QTJPLKLFSA-I Marvin 26.1 7 2026-09-18 -CPD-15685 SMILE CCCCCC\C=C\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15685 InChI InChI=1S/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,14-15,22-24,28-30,34,45-46H,4-8,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15685 InChIKey XPVHXTGUZGACRU-MCFMHTHASA-I Marvin 26.1 7 2026-09-18 -CPD-15686 SMILE CCCCCC\C=C\C=C/C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15686 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-24,28-30,34,43,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t23-,24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15686 InChIKey ZZVZPDQTNSJQPZ-VOXMGFCCSA-I Marvin 26.1 7 2026-09-18 -CPD-15687 SMILE CCCCCC\C=C\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15687 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-22,24,28-30,34,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15687 InChIKey NJXBFCFHVUIEMZ-QTJPLKLFSA-I Marvin 26.1 7 2026-09-18 -CPD-15688 SMILE CCCCCC\C=C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15688 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15688 InChIKey ARQUZFJQPYWSSL-NBLUIMTHSA-I Marvin 26.1 7 2026-09-18 -CPD-15689 SMILE CCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15689 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15689 InChIKey ZSJRXHRCABOSNC-UOVVPLBNSA-I Marvin 26.1 7 2026-09-18 -CPD-15690 SMILE CCCCCC\C=C\C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15690 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t21-,22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15690 InChIKey AYORDFMYYBNSBO-GKMLISQESA-I Marvin 26.1 7 2026-09-18 -CPD-15691 SMILE CCCCCC\C=C\CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15691 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15691 InChIKey VKLHSLOWDWGVGP-WOABMHMMSA-I Marvin 26.1 7 2026-09-18 -CPD-15692 SMILE CCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15692 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15692 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-18 -CPD-15694 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15694 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15694 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-18 -CPD-15695 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15695 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15695 InChIKey XOCCAGJZGBCJME-LRLCYJNCSA-M Marvin 26.1 7 2026-09-18 -CPD-15696 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15696 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15696 InChIKey XOCCAGJZGBCJME-VDUCJHRSSA-M Marvin 26.1 7 2026-09-18 -CPD-15698 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15698 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-15698 InChIKey XOCCAGJZGBCJME-JVEFNUALSA-M Marvin 26.1 7 2026-09-18 -CPD-15699 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15699 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15699 InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-18 -CPD-157 SMILE O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-157 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3- C9H8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-157 InChIKey RFENOVFRMPRRJI-YDCWOTKKSA-L Marvin 26.1 7 2026-09-18 -CPD-15700 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15700 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15700 InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-18 -CPD-15701 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15701 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15701 InChIKey FBPFZTCFMRRESA-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 -CPD-15702 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15702 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15702 InChIKey FBPFZTCFMRRESA-OMMKOOBNSA-N Marvin 26.1 7 2026-09-18 -CPD-15703 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15703 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-15703 InChIKey FBPFZTCFMRRESA-FBXFSONDSA-N Marvin 26.1 7 2026-09-18 -CPD-15704 SMILE CCCCC\C=C/C=C/CCCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15704 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+ C18H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15704 InChIKey GKJZMAHZJGSBKD-NMMTYZSQSA-M Marvin 26.1 7 2026-09-18 -CPD-15705 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O5 0 Marvin 26.1 7 2026-09-18 -CPD-15705 InChI InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1 C27H44O5 0 Marvin 26.1 7 2026-09-18 -CPD-15705 InChIKey HHQGPNBMKUXKRM-JUJQDXCZSA-N Marvin 26.1 7 2026-09-18 -CPD-15707 SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-15707 InChI InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 -CPD-15707 InChIKey PJYYBCXMCWDUAZ-JJJZTNILSA-N Marvin 26.1 7 2026-09-18 -CPD-15709 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15709 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15709 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-18 -CPD-15710 SMILE OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+]C(C2)C([O-])=O)[C@H](O)[C@H]1O C25H41NO19 0 Marvin 26.1 7 2026-09-18 -CPD-15710 InChI InChI=1S/C25H41NO19/c27-3-9-13(31)17(35)22(39-9)43-19-15(33)11(5-29)41-24(19)45-20-16(34)12(6-30)42-25(20)44-18-14(32)10(4-28)40-23(18)38-7-1-8(21(36)37)26-2-7/h7-20,22-35H,1-6H2,(H,36,37)/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,22+,23-,24+,25+/m0/s1 C25H41NO19 0 Marvin 26.1 7 2026-09-18 -CPD-15710 InChIKey VITBALGZGDFDQY-FUTSBVMBSA-N Marvin 26.1 7 2026-09-18 -CPD-15711 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15711 InChI 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0 Marvin 26.1 7 2026-09-18 -CPD-15720 InChIKey RACGRCLGVYXIAO-YOKWENHESA-N Marvin 26.1 7 2026-09-18 -CPD-15721 SMILE CC[C@@]1(O)CC(=O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-15721 InChI InChI=1S/C22H18O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,17,23,27,29H,3,8H2,1-2H3/t17-,22+/m0/s1 C22H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-15721 InChIKey MHAXMIHGEZOCTQ-HTAPYJJXSA-N Marvin 26.1 7 2026-09-18 -CPD-15723 SMILE C[C@@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15723 InChI InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/p-1/t7-/m1/s1 C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15723 InChIKey WNTGYJSOUMFZEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -CPD-15724 SMILE C[C@H](Oc1ccc(Cl)cc1C)C([O-])=O C10H10ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-15724 InChI 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InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3 C22H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-15729 InChIKey IDEZUESUWKFILV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15730 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-18 -CPD-15730 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-18 -CPD-15730 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-18 -CPD-15731 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15731 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15731 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-18 -CPD-15732 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 -CPD-15732 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-18 -CPD-15732 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-18 -CPD-15733 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-18 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2026-09-18 -CPD-15735 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-18 -CPD-15735 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-18 -CPD-15736 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 -CPD-15736 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-18 -CPD-15736 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-18 -CPD-15738 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C21H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-15738 InChI InChI=1S/C21H16O8/c1-2-10(22)8-14(24)16-9(7-15(25)26)6-12-18(20(16)28)21(29)17-11(19(12)27)4-3-5-13(17)23/h3-6,23,28H,2,7-8H2,1H3,(H,25,26)/p-1 C21H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-15738 InChIKey OSKHFTHBEFJNCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15739 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C27H29NO11 0 Marvin 26.1 7 2026-09-18 -CPD-15739 InChI InChI=1S/C27H29NO11/c1-3-27(37)8-13(39-14-7-11(28)21(30)9(2)38-14)16-17(20(27)26(35)36)25(34)18-19(24(16)33)23(32)15-10(22(18)31)5-4-6-12(15)29/h4-6,9,11,13-14,20-21,29-30,33-34,37H,3,7-8,28H2,1-2H3,(H,35,36)/t9-,11-,13-,14-,20-,21+,27+/m0/s1 C27H29NO11 0 Marvin 26.1 7 2026-09-18 -CPD-15739 InChIKey MMYTYGXIKKVLES-AGMCFEMXSA-N Marvin 26.1 7 2026-09-18 -CPD-15740 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1C([O-])=O C28H31NO11 0 Marvin 26.1 7 2026-09-18 -CPD-15740 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21?,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-18 -CPD-15740 InChIKey ROYGEIBVSIXOBH-WPHYHGIVSA-N Marvin 26.1 7 2026-09-18 -CPD-15741 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-18 -CPD-15741 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-18 -CPD-15741 InChIKey KGPAYJZAMGEDIQ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -CPD-15742 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-15742 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-15742 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15743 SMILE CCCCCCCC(=O)CC([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15743 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15743 InChIKey YXTHWTPUTHTODU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15744 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 -CPD-15744 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42?,43?,44?,45?,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-18 -CPD-15744 InChIKey QCHYVJAUGVHJHX-XEEDFNFNSA-G Marvin 26.1 7 2026-09-18 -CPD-15745 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 -CPD-15745 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40?,41?,42?,43?,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-18 -CPD-15745 InChIKey JHIKFOISFAQTJQ-GQVTWRLKSA-G Marvin 26.1 7 2026-09-18 -CPD-15746 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15746 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15746 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-18 -CPD-15747 SMILE C[C@@H]1O[C@@H](O)C[C@](C)([NH3+])[C@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-15747 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5+,6-,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-15747 InChIKey OIJZDPGKNVKVBL-VZFHVOOUSA-O Marvin 26.1 7 2026-09-18 -CPD-15748 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -CPD-15748 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -CPD-15748 InChIKey ATHQCOUEZPBNLP-KYVSVNODSA-I Marvin 26.1 7 2026-09-18 -CPD-15750 SMILE [NH3+][C@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 -CPD-15750 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-18 -CPD-15750 InChIKey HRGFAEUWEMDRRZ-QNWDDCRBSA-F Marvin 26.1 7 2026-09-18 -CPD-15751 SMILE [NH3+][C@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3C(N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -CPD-15751 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44+,45-,46-,47?,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-18 -CPD-15751 InChIKey KJTFTWQSEBLIPM-HKSKXXLXSA-H Marvin 26.1 7 2026-09-18 -CPD-15752 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-15752 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-15752 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-15753 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15753 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-15753 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15754 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H48N3O18PS 0 Marvin 26.1 7 2026-09-18 -CPD-15755 SMILE CC1=C(CCO)SC(=[NH2+])N1 C6H11N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-15755 InChI InChI=1S/C6H10N2OS/c1-4-5(2-3-9)10-6(7)8-4/h9H,2-3H2,1H3,(H2,7,8)/p+1 C6H11N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-15755 InChIKey XGHVUVFECVBQLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-15756 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15756 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15756 InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 -CPD-15757 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15757 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15757 InChIKey WQZGKKKJIJFFOK-FDROIEKHSA-N Marvin 26.1 7 2026-09-18 -CPD-15758 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15758 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15758 InChIKey WQZGKKKJIJFFOK-RDQKPOQOSA-N Marvin 26.1 7 2026-09-18 -CPD-15759 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15759 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15759 InChIKey WQZGKKKJIJFFOK-QBFJYBIGSA-N Marvin 26.1 7 2026-09-18 -CPD-15760 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15760 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15760 InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 -CPD-15761 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15761 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15761 InChIKey WQZGKKKJIJFFOK-DGPNFKTASA-N Marvin 26.1 7 2026-09-18 -CPD-15762 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15762 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15762 InChIKey WQZGKKKJIJFFOK-TVIMKVIFSA-N Marvin 26.1 7 2026-09-18 -CPD-15763 SMILE C[C@@H]1O[C@H](O)C[C@@H]([C@@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-15763 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6-,7-,8+/m0/s1 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7 2026-09-18 -CPD-15786 InChI InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,37+,38+,39?,40+/m0/s1 C40H52NO14 1 Marvin 26.1 7 2026-09-18 -CPD-15786 InChIKey OQDCVONZQOVIMP-HERTZNLPSA-O Marvin 26.1 7 2026-09-18 -CPD-15787 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15787 InChI InChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/p-1/t9-,15-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15787 InChIKey BLWHPKDCXOWBOD-GSOWBQNUSA-M Marvin 26.1 7 2026-09-18 -CPD-15788 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C20H18O7 0 Marvin 26.1 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C35H50N3O18PS 0 Marvin 26.1 7 2026-09-18 -CPD-15805 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC([O-])=O C21H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15805 InChI InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)/p-1 C21H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-15805 InChIKey FEZACAATIBBDPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15806 SMILE COC(=O)Cc1cc2C(=O)c3cccc(O)c3C(=O)c2c(O)c1C(=O)CC(C)=O C21H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-15806 InChI InChI=1S/C21H16O8/c1-9(22)6-14(24)16-10(8-15(25)29-2)7-12-18(20(16)27)21(28)17-11(19(12)26)4-3-5-13(17)23/h3-5,7,23,27H,6,8H2,1-2H3 C21H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-15806 InChIKey QBPKMZSXGLNWOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15807 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-15807 InChI 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InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41-,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-18 -CPD-15809 InChIKey RQHZAASWYUEYCJ-NFJBMJLVSA-O Marvin 26.1 7 2026-09-18 -CPD-15810 SMILE C[C@@H]1O[C@H](O)CCC1=O C6H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-15810 InChI InChI=1S/C6H10O3/c1-4-5(7)2-3-6(8)9-4/h4,6,8H,2-3H2,1H3/t4-,6-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-15810 InChIKey COVKNBOLMSOOOY-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -CPD-15811 SMILE C[C@@H]1O[C@H](O)[C@H](O)CC1=O C6H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-15811 InChI InChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-15811 InChIKey ATPYMFXOZQEWIG-LFRDXLMFSA-N Marvin 26.1 7 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InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15829 InChIKey SRBFZHDQGSBBOR-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 -CPD-15830 SMILE [O-]S(=O)CC=O C2H3O3S -1 Marvin 26.1 7 2026-09-18 -CPD-15830 InChI InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1 C2H3O3S -1 Marvin 26.1 7 2026-09-18 -CPD-15830 InChIKey GPIFJZBDHMKDSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15831 SMILE CCN=C([O-])[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H16N6O4 0 Marvin 26.1 7 2026-09-18 -CPD-15831 InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 C12H16N6O4 0 Marvin 26.1 7 2026-09-18 -CPD-15831 InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-15833 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C25H48O9 0 Marvin 26.1 7 2026-09-18 -CPD-15833 InChI InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25-/m1/s1 C25H48O9 0 Marvin 26.1 7 2026-09-18 -CPD-15833 InChIKey HHTBBUKGYSPZCI-DISYYVGZSA-N Marvin 26.1 7 2026-09-18 -CPD-15834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15834 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15834 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-18 -CPD-15835 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-18 -CPD-15835 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-33(18,19)20)3(29-9)1-28-35(24,25)32-36(26,27)31-34(21,22)23/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-18 -CPD-15835 InChIKey QYSUOWHBIANEJB-UUOKFMHZSA-H Marvin 26.1 7 2026-09-18 -CPD-15836 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-15836 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-15836 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-18 -CPD-15837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15837 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15837 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 -CPD-15838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15838 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-15838 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-18 -CPD-15839 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-15839 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-15839 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-18 -CPD-15840 SMILE CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15840 InChI InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15840 InChIKey HTIQDCPWTUODDW-VMEIHUARSA-M Marvin 26.1 7 2026-09-18 -CPD-15841 SMILE CCCCCCCC[C@H](O)\C=C\CCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15841 InChI InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/p-1/b15-12+/t17-/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-15841 InChIKey RXBFKZNLXJKTLQ-VMEIHUARSA-M Marvin 26.1 7 2026-09-18 -CPD-15842 SMILE CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15842 InChI 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InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12?,13-,17-,18-,19?,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-15846 InChIKey HJQWLHMLMCDAEL-SUJWSWFOSA-H Marvin 26.1 7 2026-09-18 -CPD-15848 SMILE O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15848 InChI InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15848 InChIKey HEZMWWAKWCSUCB-PHDIDXHHSA-M Marvin 26.1 7 2026-09-18 -CPD-15850 SMILE CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15850 InChI 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-CPD-15856 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15856 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-18 -CPD-15857 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15857 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15857 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 -CPD-15859 SMILE CCCCC\C=C/C\C=C/[C@@H](O)[C@@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15859 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15859 InChIKey WWOUHSVXNYZFBQ-OANGEUSWSA-M Marvin 26.1 7 2026-09-18 -CPD-15866 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15866 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15866 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15867 SMILE O[C@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15867 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15867 InChIKey SRBFZHDQGSBBOR-AEQNFAKKSA-N Marvin 26.1 7 2026-09-18 -CPD-15868 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15868 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-15868 InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 -CPD-15870 SMILE O.O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H13MoN5O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-15870 InChI InChI=1S/C10H14N5O6PS2.Mo.3H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H13MoN5O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-15870 InChIKey AMJIVAZYYFTAHC-BKZHXLINSA-L Marvin 26.1 7 2026-09-18 -CPD-15871 SMILE O.O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H13MoN5O8PS3 0 Marvin 26.1 7 2026-09-18 -CPD-15871 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H13MoN5O8PS3 0 Marvin 26.1 7 2026-09-18 -CPD-15871 InChIKey RVLVOTWEDDKPCI-BKZHXLINSA-L Marvin 26.1 7 2026-09-18 -CPD-15872 SMILE O.O.[Mo+3].[NH3+][C@@H](CS)C([O-])=O.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C13H19MoN6O10PS3 1 Marvin 26.1 7 2026-09-18 -CPD-15872 InChI InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;2*1H2/q;;+3;;/p-2/t2-,3+,9-;2-;;;/m10.../s1 C13H19MoN6O10PS3 1 Marvin 26.1 7 2026-09-18 -CPD-15872 InChIKey JFLHFLQUMKUDEZ-UPKSQWNVSA-L Marvin 26.1 7 2026-09-18 -CPD-15873 SMILE O.[Mo+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 -CPD-15873 InChI InChI=1S/2C20H24N10O13P2S2.Mo.H2O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;1H2/q2*-2;+4;/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 -CPD-15873 InChIKey VRAGATOQBURBOH-HWCCSRDCSA-J Marvin 26.1 7 2026-09-18 -CPD-15874 SMILE O.[Mo+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H24MoN10O13P2S4 0 Marvin 26.1 7 2026-09-18 -CPD-15874 InChI InChI=1S/2C10H14N5O6PS2.Mo.H2O/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2/q;;+4;/p-4/t2*2-,3+,9-;;/m11../s1 C20H24MoN10O13P2S4 0 Marvin 26.1 7 2026-09-18 -CPD-15874 InChIKey UQQKBMGLFQRHIM-BURDSJQCSA-J Marvin 26.1 7 2026-09-18 -CPD-15875 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C47H66O2 0 Marvin 26.1 7 2026-09-18 -CPD-15875 InChI InChI=1S/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C47H66O2 0 Marvin 26.1 7 2026-09-18 -CPD-15875 InChIKey PSTBTGWGIRVMGP-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 -CPD-15876 SMILE CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)c2ccccc2C1=O C46H64O2S 0 Marvin 26.1 7 2026-09-18 -CPD-15876 InChI InChI=1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2S 0 Marvin 26.1 7 2026-09-18 -CPD-15876 InChIKey CCEUXAUPUPCAQR-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 -CPD-15877 SMILE CC(C)n1c(\C=C\C(O)CC(O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15877 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+ C24H25FNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-15877 InChIKey FJLGEFLZQAZZCD-VAWYXSNFSA-M Marvin 26.1 7 2026-09-18 -CPD-15878 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)O[C@@H]3CO)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O C29H42N3O26P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15879 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1 C57H92O28 0 Marvin 26.1 7 2026-09-18 -CPD-15879 InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15896 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15896 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 -CPD-15897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2CCCCc2c1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15897 InChI InChI=1S/C32H46N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h7-8,13,16-17,21,24-26,30,41-42H,3-6,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15897 InChIKey ZGSOBAQCOUWANJ-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 -CPD-15898 SMILE [O-]C(=O)c1ccc2ccccc2c1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15898 InChI InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-15898 InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-15899 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc2ccccc12 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15899 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-11-10-22(40)34-12-13-60-31(44)20-9-5-7-18-6-3-4-8-19(18)20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-9,16-17,21,24-26,30,41-42H,10-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15899 InChIKey YSFVPEZEGAABHF-YGFBVEKBSA-I Marvin 26.1 7 2026-09-18 -CPD-159 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-159 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-159 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-15900 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15900 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-15900 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-18 -CPD-15901 SMILE Cc1nc(C)c(C)nc1C C8H12N2 0 Marvin 26.1 7 2026-09-18 -CPD-15901 InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 C8H12N2 0 Marvin 26.1 7 2026-09-18 -CPD-15901 InChIKey FINHMKGKINIASC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15902 SMILE C\C([O-])=N\C(\C)=C(\C)/N=C(/C)[O-] C8H12N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-15902 InChI InChI=1S/C8H14N2O2/c1-5(9-7(3)11)6(2)10-8(4)12/h1-4H3,(H,9,11)(H,10,12)/p-2/b6-5- C8H12N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-15902 InChIKey FTTNHUULIMOCKS-WAYWQWQTSA-L Marvin 26.1 7 2026-09-18 -CPD-15903 SMILE CC(N=C(C)O)C(C)=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15903 InChI InChI=1S/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15903 InChIKey IRVPUNRJDRXQBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15904 SMILE CC(O)C(C)N=C(C)O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15904 InChI InChI=1S/C6H13NO2/c1-4(5(2)8)7-6(3)9/h4-5,8H,1-3H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15904 InChIKey ZCGNIFXXTKDQRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15905 SMILE CC([NH3+])C(C)O C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-15905 InChI InChI=1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-15905 InChIKey FERWBXLFSBWTDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-15906 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)N(O)c2ccccc2C1=O C25H33NO3 0 Marvin 26.1 7 2026-09-18 -CPD-15906 InChI InChI=1S/C25H33NO3/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26(29)24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27,29H,8-9,14,16H2,1-5H3/b18-13+,19-10+ C25H33NO3 0 Marvin 26.1 7 2026-09-18 -CPD-15906 InChIKey CHMBGHGLJJOOSO-VAKGXLRMSA-N Marvin 26.1 7 2026-09-18 -CPD-15907 SMILE CC1=CC(=O)c2ccccc2N1 C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-15907 InChI InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-15907 InChIKey NWINIEGDLHHNLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15908 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)Nc2ccccc2C1=O C25H33NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15908 InChI InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+ C25H33NO2 0 Marvin 26.1 7 2026-09-18 -CPD-15908 InChIKey ODRSQPIWTIGZOH-VAKGXLRMSA-N Marvin 26.1 7 2026-09-18 -CPD-15909 SMILE 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2026-09-18 -CPD-15922 SMILE ONc1[nH+]cnc2[nH]cnc12 C5H6N5O 1 Marvin 26.1 7 2026-09-18 -CPD-15922 InChI InChI=1S/C5H5N5O/c11-10-5-3-4(7-1-6-3)8-2-9-5/h1-2,11H,(H2,6,7,8,9,10)/p+1 C5H6N5O 1 Marvin 26.1 7 2026-09-18 -CPD-15922 InChIKey CBCQWVQNMGNYEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-15923 SMILE [O-]P([O-])(=O)OCC(=O)COC=O C4H5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15923 InChI InChI=1S/C4H7O7P/c5-3-10-1-4(6)2-11-12(7,8)9/h3H,1-2H2,(H2,7,8,9)/p-2 C4H5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15923 InChIKey IWFZHMQFZRLGDQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15924 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C21H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15924 InChI InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9- C21H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-15924 InChIKey YZKFNNQAEBNCEN-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -CPD-15926 SMILE 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InChIKey NBVUJDXFOLFBEO-YDJFNXQTSA-K Marvin 26.1 7 2026-09-18 -CPD-15928 SMILE CC(C)CC(=O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-15928 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,8H,1,4,6-7H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-15928 InChIKey IAUTWQNZPYUFQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-15929 SMILE CC(C)C[C@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-15929 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-15929 InChIKey RHAXCOKCIAVHPB-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -CPD-15930 SMILE CC(C)C[C@@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-15930 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-15930 InChIKey RHAXCOKCIAVHPB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-15932 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO C29H48NO7 1 Marvin 26.1 7 2026-09-18 -CPD-15932 InChI InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO7 1 Marvin 26.1 7 2026-09-18 -CPD-15932 InChIKey HREUKRQZLNMEFQ-KMWMHNJKSA-O Marvin 26.1 7 2026-09-18 -CPD-15933 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-18 -CPD-15933 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-18 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H88NO22 1 Marvin 26.1 7 2026-09-18 -CPD-15959 InChI InChI=1S/C52H87NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,17-18,25-31,33-35,37-51,55,57,59-64H,13,16,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H88NO22 1 Marvin 26.1 7 2026-09-18 -CPD-15959 InChIKey BWXQUQUEQJXECW-AZKJBOOCSA-O Marvin 26.1 7 2026-09-18 -CPD-15960 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H90NO22 1 Marvin 26.1 7 2026-09-18 -CPD-15960 InChI InChI=1S/C52H89NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,18,25-31,33-35,37-51,54-55,57,59-64H,13,16-17,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H90NO22 1 Marvin 26.1 7 2026-09-18 -CPD-15960 InChIKey OMYCCYUTWDTWNV-AZKJBOOCSA-O Marvin 26.1 7 2026-09-18 -CPD-15961 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-15961 InChI 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InChI=1S/C5H9O8P/c6-3(5(9)10)2(4(7)8)1-14(11,12)13/h2-3,6H,1H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3 C5H6O8P -3 Marvin 26.1 7 2026-09-18 -CPD-15964 InChIKey GYZWJVABCVOQAV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-15965 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD-15965 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD-15965 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-15966 SMILE [NH3+]CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15966 InChI InChI=1S/C12H22N4O10P2/c13-3-1-5-27(20,21)26-28(22,23)24-6-7-9(17)10(18)11(25-7)16-4-2-8(14)15-12(16)19/h2,4,7,9-11,17-18H,1,3,5-6,13H2,(H,20,21)(H,22,23)(H2,14,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-18 -CPD-15966 InChIKey OGKREJFVUHDHTP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-18 -CPD-15967 SMILE ONCCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15967 InChI InChI=1S/C12H22N4O11P2/c13-8-2-4-16(12(19)15-8)11-10(18)9(17)7(26-11)6-25-29(23,24)27-28(21,22)5-1-3-14-20/h2,4,7,9-11,14,17-18,20H,1,3,5-6H2,(H,21,22)(H,23,24)(H2,13,15,19)/p-3/t7-,9-,10-,11-/m1/s1 C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15967 InChIKey RFUUWOPHUGSHMU-QCNRFFRDSA-K Marvin 26.1 7 2026-09-18 -CPD-15968 SMILE CC(=O)N(O)CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15968 InChI InChI=1S/C14H24N4O12P2/c1-8(19)18(23)4-2-6-31(24,25)30-32(26,27)28-7-9-11(20)12(21)13(29-9)17-5-3-10(15)16-14(17)22/h3,5,9,11-13,20-21,23H,2,4,6-7H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t9-,11-,12-,13-/m1/s1 C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-15968 InChIKey HITZUCVQZISFQN-OJAKKHQRSA-K Marvin 26.1 7 2026-09-18 -CPD-15970 SMILE 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InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15972 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-18 -CPD-15973 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15973 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15973 InChIKey ITPHOIFCAFNCLL-QKKXKWKRSA-L Marvin 26.1 7 2026-09-18 -CPD-15974 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15974 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15974 InChIKey ITPHOIFCAFNCLL-DCSYEGIMSA-L Marvin 26.1 7 2026-09-18 -CPD-15975 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15975 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15975 InChIKey GUBGYTABKSRVRQ-CUHNMECISA-N Marvin 26.1 7 2026-09-18 -CPD-15976 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15976 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15976 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-18 -CPD-15977 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-15977 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-15977 InChIKey AFSHUZFNMVJNKX-LLWMBOQKSA-N Marvin 26.1 7 2026-09-18 -CPD-15978 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15978 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15978 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-18 -CPD-15979 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15979 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15979 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-18 -CPD-15980 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15980 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15980 InChIKey VFRROHXSMXFLSN-KVTDHHQDSA-L Marvin 26.1 7 2026-09-18 -CPD-15982 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15982 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15982 InChIKey ITPHOIFCAFNCLL-PICCSMPSSA-L Marvin 26.1 7 2026-09-18 -CPD-15983 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15983 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15983 InChIKey ITPHOIFCAFNCLL-QUYVBRFLSA-L Marvin 26.1 7 2026-09-18 -CPD-15984 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15984 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-15984 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 -CPD-15986 SMILE OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15986 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15986 InChIKey LKDRXBCSQODPBY-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 -CPD-15987 SMILE OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15987 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15987 InChIKey LKDRXBCSQODPBY-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-15988 SMILE OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15988 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15988 InChIKey RFSUNEUAIZKAJO-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 -CPD-15989 SMILE OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15989 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-15989 InChIKey RFSUNEUAIZKAJO-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-15990 SMILE OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15990 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-15990 InChIKey HDTRYLNUVZCQOY-MFAKQEFJSA-N Marvin 26.1 7 2026-09-18 -CPD-15991 SMILE OC[C@H]1OC(OC2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15991 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-15991 InChIKey LABSPYBHMPDTEL-MFAKQEFJSA-L Marvin 26.1 7 2026-09-18 -CPD-15993 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-15993 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-15993 InChIKey NPPBXRUFMKQFPT-ZMYKSUFESA-N Marvin 26.1 7 2026-09-18 -CPD-15995 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C20H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-15995 InChI InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-15995 InChIKey YFFOFFWSBYZSOI-HQWJGCFGSA-N Marvin 26.1 7 2026-09-18 -CPD-15996 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-18 -CPD-15996 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-18 -CPD-15996 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-18 -CPD-15997 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-18 -CPD-15997 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-18 -CPD-15997 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-18 -CPD-15998 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-18 -CPD-15998 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-18 -CPD-15998 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-18 -CPD-15999 SMILE OC1C([O-])=NC(=O)[NH+]=C1[O-] C4H3N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15999 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)/p-1 C4H3N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-15999 InChIKey BVEWMNTVZPFPQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16 SMILE Oc1cc(O)cc(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-16 InChI InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-16 InChIKey QCDYQQDYXPDABM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-160 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-16001 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16001 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16001 InChIKey LFNOUYUFXGXNNP-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 -CPD-16002 SMILE CCC\C=C/C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16002 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-9,24-26,30-32,36,47-48H,4-5,10-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,9-8+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16002 InChIKey BYTPWDGOFOHVBJ-VQPDXUEBSA-I Marvin 26.1 7 2026-09-18 -CPD-16003 SMILE CCC\C=C/C=C/CCCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16003 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/p-1/b5-4-,7-6+ C16H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16003 InChIKey POHNQQRJOMLPNT-SCFJQAPRSA-M Marvin 26.1 7 2026-09-18 -CPD-16004 SMILE CCC\C=C/C=C/CCCCCCCCCO C16H30O 0 Marvin 26.1 7 2026-09-18 -CPD-16004 InChI InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ C16H30O 0 Marvin 26.1 7 2026-09-18 -CPD-16004 InChIKey CIVIWCVVOFNUST-SCFJQAPRSA-N Marvin 26.1 7 2026-09-18 -CPD-16005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -CPD-16005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -CPD-16005 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-18 -CPD-16006 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16006 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16006 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 -CPD-16007 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-16007 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-16007 InChIKey XJLXINKUBYWONI-OPDHFMQKSA-K Marvin 26.1 7 2026-09-18 -CPD-16008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -CPD-16008 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-18 -CPD-16008 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-18 -CPD-16010 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 -CPD-16010 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 C131H208N39O31 -21 Marvin 26.1 7 2026-09-18 -CPD-16010 InChIKey VDXZNPDIRNWWCW-JFTDCZMZSA-A Marvin 26.1 7 2026-09-18 -CPD-16013 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16013 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16013 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16015 SMILE CC(=[NH2+])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16015 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16015 InChIKey DUAWRLXHCUAWMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16016 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C C48H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-16016 InChI InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1 C48H82O2 0 Marvin 26.1 7 2026-09-18 -CPD-16016 InChIKey DKYFEOWQCCNWLB-GYZZQDEESA-N Marvin 26.1 7 2026-09-18 -CPD-16017 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)\C=C\[C@H](C)C(C)C C46H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-16017 InChI InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1 C46H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-16017 InChIKey VVZNLLXLOKRQPH-NZIRWOIASA-N Marvin 26.1 7 2026-09-18 -CPD-16018 SMILE [O-]C(=O)C(Br)=C C3H2BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16018 InChI InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2BrO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16018 InChIKey HMENQNSSJFLQOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16020 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-16020 InChI InChI=1S/C10H13N5O4/c11-8-7-9(14-10(18)13-8)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-16020 InChIKey SWFIFWZFCNRPBN-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -CPD-16021 SMILE [O-]C(=O)C(F)=C C3H2FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16021 InChI InChI=1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16021 InChIKey TYCFGHUTYSLISP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16022 SMILE CC(Cl)=C C3H5Cl 0 Marvin 26.1 7 2026-09-18 -CPD-16022 InChI InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 C3H5Cl 0 Marvin 26.1 7 2026-09-18 -CPD-16022 InChIKey PNLQPWWBHXMFCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16023 SMILE ClC(=C)C#N C3H2ClN 0 Marvin 26.1 7 2026-09-18 -CPD-16023 InChI InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2 C3H2ClN 0 Marvin 26.1 7 2026-09-18 -CPD-16023 InChIKey OYUNTGBISCIYPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16051 SMILE CC(O)(Cl)C([O-])=O C3H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16051 InChI InChI=1S/C3H5ClO3/c1-3(4,7)2(5)6/h7H,1H3,(H,5,6)/p-1 C3H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16051 InChIKey DSCUFZSWIGAJKM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-161 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-161 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-161 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-16149 SMILE C[C@@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16149 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16149 InChIKey GAWAYYRQGQZKCR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -CPD-16153 SMILE Cl\C=C\C#N C3H2ClN 0 Marvin 26.1 7 2026-09-18 -CPD-16153 InChI InChI=1S/C3H2ClN/c4-2-1-3-5/h1-2H/b2-1+ C3H2ClN 0 Marvin 26.1 7 2026-09-18 -CPD-16153 InChIKey DKFAYHWIVQDPCC-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -CPD-16154 SMILE OC[C@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16154 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16154 InChIKey RHKKZBWRNHGJEZ-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 -CPD-16155 SMILE O[C@@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16155 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16155 InChIKey HXRNACQBNUPKDX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 -CPD-16156 SMILE O[C@@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16156 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16156 InChIKey HXRNACQBNUPKDX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 -CPD-16157 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16157 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16157 InChIKey ITPHOIFCAFNCLL-MFRLZQSSSA-L Marvin 26.1 7 2026-09-18 -CPD-16158 SMILE OC[C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16158 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16158 InChIKey RHKKZBWRNHGJEZ-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 -CPD-16159 SMILE OC[C@@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16159 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16159 InChIKey RHKKZBWRNHGJEZ-FSIIMWSLSA-L Marvin 26.1 7 2026-09-18 -CPD-16160 SMILE O[C@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16160 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16160 InChIKey HXRNACQBNUPKDX-BGPJRJDNSA-L Marvin 26.1 7 2026-09-18 -CPD-16161 SMILE O[C@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16161 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-16161 InChIKey HXRNACQBNUPKDX-FSIIMWSLSA-L Marvin 26.1 7 2026-09-18 -CPD-16162 SMILE OC[C@H]1O[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16162 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16162 InChIKey LABSPYBHMPDTEL-BTLHAWITSA-L Marvin 26.1 7 2026-09-18 -CPD-16163 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-16163 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-16163 InChIKey QLTSDROPCWIKKY-APUCNYFVSA-P Marvin 26.1 7 2026-09-18 -CPD-16164 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-16164 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-18 -CPD-16164 InChIKey QLTSDROPCWIKKY-PMCTYKHCSA-P Marvin 26.1 7 2026-09-18 -CPD-16165 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-16165 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-16165 InChIKey NPPBXRUFMKQFPT-APUCNYFVSA-N Marvin 26.1 7 2026-09-18 -CPD-16166 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-16166 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-18 -CPD-16166 InChIKey NPPBXRUFMKQFPT-PMCTYKHCSA-N Marvin 26.1 7 2026-09-18 -CPD-16167 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-16167 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-16167 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-18 -CPD-16168 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-16168 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8+/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-16168 InChIKey BRGMHAYQAZFZDJ-PVFLNQBWSA-K Marvin 26.1 7 2026-09-18 -CPD-16169 SMILE [O-]C(=O)c1ccccc1[I]=O C7H4IO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16169 InChI InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)/p-1 C7H4IO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16169 InChIKey IFPHDUVGLXEIOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16171 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16171 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16171 InChIKey DWNBPRRXEVJMPO-PNMSFAEXSA-M Marvin 26.1 7 2026-09-18 -CPD-16172 SMILE Nc1ccccc1C=O C7H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16172 InChI InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2 C7H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16172 InChIKey FXWFZIRWWNPPOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16173 SMILE c1onc2ccccc12 C7H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-16173 InChI InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H C7H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-16173 InChIKey FZKCAHQKNJXICB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16174 SMILE Oc1ccc2[nH]ccc2c1 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16174 InChI InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16174 InChIKey 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26.1 7 2026-09-18 -CPD-16178 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/b6-5- C8H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-16178 InChIKey UBLXQNDOZQESPG-WAYWQWQTSA-N Marvin 26.1 7 2026-09-18 -CPD-16179 SMILE Oc1ccc(CC=[NH2+])cc1 C8H10NO 1 Marvin 26.1 7 2026-09-18 -CPD-16179 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2/p+1 C8H10NO 1 Marvin 26.1 7 2026-09-18 -CPD-16179 InChIKey OMVOFIWLPQPOCU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16180 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 -CPD-16181 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-16181 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-16181 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-18 -CPD-16182 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-18 -CPD-16182 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-18 -CPD-16182 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-18 -CPD-16183 SMILE [O-]C(=Nc1ncnc2[nH]cnc12)c1ccccc1 C12H8N5O -1 Marvin 26.1 7 2026-09-18 -CPD-16183 InChI InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)/p-1 C12H8N5O -1 Marvin 26.1 7 2026-09-18 -CPD-16183 InChIKey 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InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H C6H5BrO2 0 Marvin 26.1 7 2026-09-18 -CPD-1621 InChIKey MPCCNXGZCOXPMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16347 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16347 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36+,40+,41+,42-,46+/m0/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16347 InChIKey GBMJOTOUUWGTIA-FUMULLQGSA-I Marvin 26.1 7 2026-09-18 -CPD-16348 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16348 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16348 InChIKey QIBKBVRVOFIKLN-SBPVGHMXSA-I Marvin 26.1 7 2026-09-18 -CPD-16352 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C42H85NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16352 InChI 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InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/p-3/t40-,41+,42+,43+,44-,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1 C62H118NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16372 InChIKey SQXZQHDWAOQNOP-MJWOLKCGSA-K Marvin 26.1 7 2026-09-18 -CPD-16374 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-18 -CPD-16374 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-18 -CPD-16374 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-18 -CPD-16375 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-18 -CPD-16375 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-18 -CPD-16375 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-18 -CPD-16376 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16376 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/p-2/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16376 InChIKey VNKKSGSHXRHPDZ-LIMFHIGASA-L Marvin 26.1 7 2026-09-18 -CPD-16377 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16377 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-2/t39-,40+,42-,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16377 InChIKey OBGQZGVSCDFIHI-UNBICIHQSA-L Marvin 26.1 7 2026-09-18 -CPD-16378 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16378 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16378 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-18 -CPD-16379 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16379 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/p-2/t41-,42+,44-,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-18 -CPD-16379 InChIKey ZAWCXEGDYSBAHF-UQQZGOFLSA-L Marvin 26.1 7 2026-09-18 -CPD-16380 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO13P -2 Marvin 26.1 7 2026-09-18 -CPD-16380 InChI InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-2/t38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO13P -2 Marvin 26.1 7 2026-09-18 -CPD-16380 InChIKey WHEIQLYBLPWARO-JCERAKAVSA-L Marvin 26.1 7 2026-09-18 -CPD-16381 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO13P -2 Marvin 26.1 7 2026-09-18 -CPD-16381 InChI InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-2/t40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO13P -2 Marvin 26.1 7 2026-09-18 -CPD-16381 InChIKey PMXMKGYRVPAIJJ-MMZNESQASA-L Marvin 26.1 7 2026-09-18 -CPD-16382 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO14P -2 Marvin 26.1 7 2026-09-18 -CPD-16382 InChI InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-2/t37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO14P -2 Marvin 26.1 7 2026-09-18 -CPD-16382 InChIKey IFSVZMZUQHMLDK-KEMDANTFSA-L Marvin 26.1 7 2026-09-18 -CPD-16383 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO14P -2 Marvin 26.1 7 2026-09-18 -CPD-16383 InChI InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-2/t39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO14P -2 Marvin 26.1 7 2026-09-18 -CPD-16383 InChIKey BUJDESZERWRJFC-QMPYUXPBSA-L Marvin 26.1 7 2026-09-18 -CPD-16384 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16384 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16384 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-18 -CPD-16385 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16385 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -CPD-16385 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-18 -CPD-16387 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-16387 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-16387 InChIKey GZIVPMFXRVKOKZ-YYMTZJTJSA-L Marvin 26.1 7 2026-09-18 -CPD-16388 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C56H108NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-16388 InChI InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/p-2/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1 C56H108NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-16388 InChIKey ULGWLVJPHSVAOJ-MIMKHQOHSA-L Marvin 26.1 7 2026-09-18 -CPD-16389 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-18 -CPD-16389 InChI InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/p-2/t40-,41+,42-,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1 C54H104NO17P -2 Marvin 26.1 7 2026-09-18 -CPD-16389 InChIKey JANMBMKTOMMZFP-SPFZDKAQSA-L Marvin 26.1 7 2026-09-18 -CPD-16390 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-18 -CPD-16390 InChI 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InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -CPD-16418 InChIKey ZJTKROCMWYBRPX-DFMCVVGJSA-N Marvin 26.1 7 2026-09-18 -CPD-16419 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16419 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16419 InChIKey UOKMGZNPGFVBLH-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -CPD-16421 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16421 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11+,12-,13-,14-,15+,18+/m1/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16421 InChIKey UOKMGZNPGFVBLH-HNYOUTLDSA-K Marvin 26.1 7 2026-09-18 -CPD-16422 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-16422 InChI InChI=1S/C19H30N4O16P2/c1-9-7-22(17(26)21-16(9)25)13-5-11(24)12(37-13)8-35-40(30,31)39-41(32,33)38-14-6-19(3,23(28)29)15(10(2)36-14)20-18(27)34-4/h7,10-15,24H,5-6,8H2,1-4H3,(H,20,27)(H,30,31)(H,32,33)(H,21,25,26)/p-4/t10-,11+,12-,13-,14-,15+,19+/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-16422 InChIKey KFMWANAPAPYQJS-XEGLKDIPSA-J Marvin 26.1 7 2026-09-18 -CPD-16423 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16423 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16423 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-18 -CPD-16424 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16424 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16424 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-18 -CPD-16426 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16426 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16426 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -CPD-16428 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16428 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16428 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-18 -CPD-16429 SMILE C[C@@H]1O[C@@H](C[C@@](C)([C@H]1O)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16429 InChI InChI=1S/C17H27N3O15P2/c1-8-6-19(16(24)18-15(8)23)12-4-10(21)11(33-12)7-31-36(27,28)35-37(29,30)34-13-5-17(3,20(25)26)14(22)9(2)32-13/h6,9-14,21-22H,4-5,7H2,1-3H3,(H,27,28)(H,29,30)(H,18,23,24)/p-3/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16429 InChIKey HIECTRYZGJFAGV-FMVYZHRWSA-K Marvin 26.1 7 2026-09-18 -CPD-16430 SMILE CO[C@H]1[C@H](C)O[C@H](O)C[C@]1(C)[N+]([O-])=O C8H15NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16430 InChI InChI=1S/C8H15NO5/c1-5-7(13-3)8(2,9(11)12)4-6(10)14-5/h5-7,10H,4H2,1-3H3/t5-,6-,7-,8-/m0/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16430 InChIKey GKZOPUJKVPZFRV-XAMCCFCMSA-N Marvin 26.1 7 2026-09-18 -CPD-16431 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 -CPD-16431 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-18 -CPD-16431 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-18 -CPD-16432 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)Oc1cc(nc(C(=O)O[C@@H]2[C@@H](C)\C=C(C)\C(=O)c3c(O)c(C)cc4C(=O)C5=C(O[C@@](C)(CN5)C(=O)[C@H]2O)C(=O)c34)c1O)C([O-])=NC1=C([O-])c2ccc(OC)cc2OC1=O C48H44N4O20 -2 Marvin 26.1 7 2026-09-18 -CPD-16432 InChI InChI=1S/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54-55,57,59H,15-16H2,1-8H3,(H,51,61)/p-2/b17-11+/t19-,20+,27+,39-,40+,43-,47-,48-/m0/s1 C48H44N4O20 -2 Marvin 26.1 7 2026-09-18 -CPD-16432 InChIKey GBZJIWQNTNUYGZ-OYVVDVHASA-L Marvin 26.1 7 2026-09-18 -CPD-16433 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16433 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16433 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-18 -CPD-16436 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16436 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-16436 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-18 -CPD-16438 SMILE C[C@@H]1O[C@H](O)C[C@](C)([NH3+])[C@@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-16438 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5-,6+,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-16438 InChIKey OIJZDPGKNVKVBL-YTLHQDLWSA-O Marvin 26.1 7 2026-09-18 -CPD-16439 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-16439 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-16439 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-18 -CPD-16440 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-16440 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-16440 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 -CPD-16441 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C11H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-16441 InChI InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 C11H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-16441 InChIKey XWOHZIIPBYAMJX-KHBMLBSESA-N Marvin 26.1 7 2026-09-18 -CPD-16443 SMILE CC[C@H](C)CCCCC([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16443 InChI InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m0/s1 C9H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16443 InChIKey GPOPHQSTNHUENT-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-16444 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-16444 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-16444 InChIKey XRBFWBMDMQIAQF-QWWKCOAGSA-H Marvin 26.1 7 2026-09-18 -CPD-16445 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16445 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16445 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16446 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16446 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16446 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16447 SMILE CCC(C)CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16447 InChI InChI=1S/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16447 InChIKey ZFZDPPFWLRZAIM-NVQRUNIKSA-I Marvin 26.1 7 2026-09-18 -CPD-16448 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16448 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16448 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16449 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16449 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16449 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-16451 SMILE [O-]C(=O)CCN1OC(=O)C=C1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-16451 InChI InChI=1S/C6H7NO4/c8-5(9)1-3-7-4-2-6(10)11-7/h2,4H,1,3H2,(H,8,9)/p-1 C6H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-16451 InChIKey VMNRJSTVDJEIPJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16452 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16452 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16452 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-16454 SMILE [NH3+][C@@H](CCC([O-])=NC1(O)C=CC=CC1O)C([O-])=O C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16454 InChI InChI=1S/C11H16N2O5/c12-7(10(16)17)4-5-9(15)13-11(18)6-2-1-3-8(11)14/h1-3,6-8,14,18H,4-5,12H2,(H,13,15)(H,16,17)/p-1/t7-,8?,11?/m0/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16454 InChIKey AVPVIAPNMXZVAE-JYPKXMCJSA-M Marvin 26.1 7 2026-09-18 -CPD-16456 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2C[NH2+]C3=C(N12)C([O-])=NC(=[NH2+])N3 C15H17N10O2 1 Marvin 26.1 7 2026-09-18 -CPD-16456 InChI InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)/p+1 C15H17N10O2 1 Marvin 26.1 7 2026-09-18 -CPD-16456 InChIKey YQZKTYLJVUNTLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16457 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2CNc3nc(O)nc(O)c3N12 C15H15N9O3 0 Marvin 26.1 7 2026-09-18 -CPD-16457 InChI InChI=1S/C15H15N9O3/c1-4-7-5(2-17-10-8(19-7)12(25)22-14(16)20-10)6-3-18-11-9(24(4)6)13(26)23-15(27)21-11/h5-6H,2-3H2,1H3,(H3,16,17,20,22,25)(H3,18,21,23,26,27) C15H15N9O3 0 Marvin 26.1 7 2026-09-18 -CPD-16457 InChIKey TWJXLQJAXSHJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16458 SMILE Oc1nc([O-])c2[NH+]=C[CH-]Nc2n1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16458 InChI InChI=1S/C6H5N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H3,8,9,10,11,12)/q-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16458 InChIKey DRPYNPFSQHWJST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16459 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -CPD-16459 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -CPD-16459 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16460 SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -CPD-16460 InChI InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)39-4-11-12(30)16(34)17(35)21(41-11)45-24(20(38)15(33)10(3-27)44-24)7-40-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -CPD-16460 InChIKey UXTMRPZZCGCJKS-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 -CPD-16461 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-16461 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34-,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-16461 InChIKey XRBFWBMDMQIAQF-IRLGFUFXSA-H Marvin 26.1 7 2026-09-18 -CPD-16462 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-16462 InChI InChI=1S/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-16462 InChIKey SGPYLFWAQBAXCZ-RUDZPDEXSA-H Marvin 26.1 7 2026-09-18 -CPD-16463 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C53H94N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-16463 InChI InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/p-6/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1 C53H94N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-16463 InChIKey XDJYMJULXQKGMM-RVYUQJQSSA-H Marvin 26.1 7 2026-09-18 -CPD-16464 SMILE C[C@@H](CCC\C(C)=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C27H41O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16464 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,18,20-21,23-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/b22-17+/t18-,20-,21-,23-,24-,26-,27+/m0/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16464 InChIKey MFOHAUARPKDVAD-NENDXMECSA-M Marvin 26.1 7 2026-09-18 -CPD-16465 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16465 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-16465 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-18 -CPD-16466 SMILE C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-16466 InChI InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-16466 InChIKey DNJVYWXIDISQRD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-18 -CPD-16467 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-16467 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-16467 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16468 SMILE C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-16468 InChI InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-16468 InChIKey JEKMKNDURXDJAD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-18 -CPD-16470 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -CPD-16470 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-18 -CPD-16470 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-18 -CPD-16471 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -CPD-16471 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-18 -CPD-16471 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-18 -CPD-16472 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-16472 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-16472 InChIKey IEQCXFNWPAHHQR-YKLSGRGUSA-M Marvin 26.1 7 2026-09-18 -CPD-16473 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-16473 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-16473 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C23H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16492 InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25) C23H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16492 InChIKey WAFNZAURAWBNDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16493 SMILE CCCCCCCN(CCCCCSc1nc(c([nH]1)-c1ccccc1)-c1ccccc1)C([O-])=[NH+]c1ccc(F)cc1F C34H40F2N4OS 0 Marvin 26.1 7 2026-09-18 -CPD-16493 InChI InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39) C34H40F2N4OS 0 Marvin 26.1 7 2026-09-18 -CPD-16493 InChIKey TVXOXGBTADZYCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16494 SMILE 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Marvin 26.1 7 2026-09-18 -CPD-16497 InChI InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16497 InChIKey ASICPMTWQSESKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16499 SMILE O[Fe+3](O)(O)O[Fe+3]12O[Fe+3](O)(O1)O[Fe+3](O)(O)O[Fe+3]1(O)O[Fe+3](O[Fe+3](O)(O)O)(O1)O[Fe+3](O)(O)O2 Fe8H12O22 24 Marvin 26.1 7 2026-09-18 -CPD-16499 InChI InChI=1S/8Fe.12H2O.10O/h;;;;;;;;12*1H2;;;;;;;;;;/q2*+3;2*+4;2*+5;2*+6;;;;;;;;;;;;;;;;;;;;;;/p-12 Fe8H12O22 24 Marvin 26.1 7 2026-09-18 -CPD-16499 InChIKey UDXHCLCFZQQJJP-UHFFFAOYSA-B Marvin 26.1 7 2026-09-18 -CPD-165 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 -CPD-165 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 -CPD-165 InChIKey XUACNUJFOIKYPQ-BKQXGZDCSA-N Marvin 26.1 7 2026-09-18 -CPD-16500 SMILE O.O.[Fe+] FeH2O2 1 Marvin 26.1 7 2026-09-18 -CPD-16500 InChI InChI=1S/Fe.2H2O/h;2*1H2/q+1;; FeH2O2 1 Marvin 26.1 7 2026-09-18 -CPD-16500 InChIKey QMBVVIXNFWIPFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16501 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-16501 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-16501 InChIKey QTQNAYQDKCBJTC-VRPWFDPXSA-M Marvin 26.1 7 2026-09-18 -CPD-16502 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O C6H10O11PS -3 Marvin 26.1 7 2026-09-18 -CPD-16502 InChI InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C6H10O11PS -3 Marvin 26.1 7 2026-09-18 -CPD-16502 InChIKey IZVMCURFIBVEOJ-VRPWFDPXSA-K Marvin 26.1 7 2026-09-18 -CPD-16503 SMILE O[C@@H](CS([O-])(=O)=O)C=O 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InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/t23-,26-,28+,29-,30+,31-,33-,34+,35-/m1/s1 C35H34O17 0 Marvin 26.1 7 2026-09-18 -CPD-16536 InChIKey KMIJRKZNTFVLAI-YONICNLVSA-N Marvin 26.1 7 2026-09-18 -CPD-16537 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C41H44O22 0 Marvin 26.1 7 2026-09-18 -CPD-16537 InChI 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InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-16612 InChIKey HRWWBCRSPUEXDM-XTMWUNHTSA-N Marvin 26.1 7 2026-09-18 -CPD-16613 SMILE CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-16613 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-16613 InChIKey PXSLLXAAZWPICX-YMBUTIGBSA-N Marvin 26.1 7 2026-09-18 -CPD-16614 SMILE C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)C(=O)CC[C@@]21C)C=C C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-16614 InChI InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-16614 InChIKey IOCKHKBAJGJHFL-FCNFAXOHSA-N Marvin 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InChI=1S/C49H73NO16/c1-43(22-52)17-30-45(3,19-34(43)63-40(60)24-10-8-9-11-25(24)50-7)31(55)18-48(6)47(5)15-12-28-44(2,29(47)16-33-49(30,48)66-33)14-13-32(46(28,4)23-53)64-42-39(35(56)26(54)21-61-42)65-41-38(59)37(58)36(57)27(20-51)62-41/h8-11,22,26-39,41-42,50-51,53-59H,12-21,23H2,1-7H3/t26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+,41-,42-,43-,44-,45-,46-,47+,48-,49+/m0/s1 C49H73NO16 0 Marvin 26.1 7 2026-09-18 -CPD-16626 InChIKey SRFOOYAHGIGROO-QHUCUAONSA-N Marvin 26.1 7 2026-09-18 -CPD-16627 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-16627 InChI InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16+,17-,19-,20+/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-16627 InChIKey BNRZBCUNLMPNJG-DSJDWBEOSA-N Marvin 26.1 7 2026-09-18 -CPD-16628 SMILE CC(CO)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-16628 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-CPD-16632 InChI InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+ C28H34N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16632 InChIKey SALVHVNECODMJP-GNUCVDFRSA-N Marvin 26.1 7 2026-09-18 -CPD-16633 SMILE Oc1cc(O)c2Nc3c(O)cccc3C([O-])=[NH+]c2c1 C13H10N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16633 InChI InChI=1S/C13H10N2O4/c16-6-4-8-12(10(18)5-6)15-11-7(13(19)14-8)2-1-3-9(11)17/h1-5,15-18H,(H,14,19) C13H10N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-16633 InChIKey HABWFCGGHALUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16634 SMILE [O-]C1=[NH+]c2ccccc2Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-16634 InChI InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-16634 InChIKey KVVFXAAMMFTLGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16635 SMILE Oc1ccc2c(O)cccc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-16635 InChI InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-16635 InChIKey FZZQNEVOYIYFPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16636 SMILE Oc1ccc2ccc(O)cc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-16636 InChI InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-16636 InChIKey DFQICHCWIIJABH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16637 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-16637 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-16637 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-18 -CPD-16638 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C31H34O15 0 Marvin 26.1 7 2026-09-18 -CPD-16638 InChI InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1 C31H34O15 0 Marvin 26.1 7 2026-09-18 -CPD-16638 InChIKey GDMKCWSZMAFALT-WNSZSYCKSA-N Marvin 26.1 7 2026-09-18 -CPD-16639 SMILE CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(O)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@@H]1OC C30H32O15 0 Marvin 26.1 7 2026-09-18 -CPD-16639 InChI InChI=1S/C30H32O15/c1-10-17-12(8-14(18(10)27(37)43-6)45-28-23(42-5)22(41-4)20(32)11(2)44-28)7-13-19(21(17)33)26(36)29(38)16(31)9-15(40-3)25(35)30(29,39)24(13)34/h7-9,11,20,22-23,25,28,32-33,35,38-39H,1-6H3/t11-,20-,22+,23+,25+,28-,29+,30+/m0/s1 C30H32O15 0 Marvin 26.1 7 2026-09-18 -CPD-16639 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-18 -CPD-16640 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-18 -CPD-16640 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-18 -CPD-16640 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-18 -CPD-16641 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-18 -CPD-16641 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-18 -CPD-16641 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-18 -CPD-16642 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-18 -CPD-16642 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-18 -CPD-16642 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-18 -CPD-16643 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-16643 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-16643 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16644 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-16644 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-16644 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16647 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC([O-])=O)cc2cc(O)cc(O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-16647 InChI InChI=1S/C20H18O9/c1-9(21)2-15(25)18-10(4-12(22)6-14(24)8-17(27)28)3-11-5-13(23)7-16(26)19(11)20(18)29/h3,5,7,23,26,29H,2,4,6,8H2,1H3,(H,27,28)/p-1 C20H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-16647 InChIKey KQWNMCHCVXVLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16649 SMILE CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16649 InChI InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1 C18H17N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16649 InChIKey FDBMKUZJJZNEBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16650 SMILE CC(C)=CCc1cccc2nc3cccc(C([O-])=O)c3nc12 C18H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16650 InChI InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)/p-1 C18H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16650 InChIKey WLQXISHGKXGNFV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16651 SMILE CN1C2=CC(=O)C=C(CC=C(C)C)C2=Nc2c1cccc2C([O-])=O C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16651 InChI InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)/p-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16651 InChIKey CIWWONHFDUMHHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16652 SMILE OC[C@@H]1[NH+]=C([O-])[C@H](Cc2ccc(O)cc2)N=C1[O-] C12H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16652 InChI InChI=1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/p-1/t9-,10-/m0/s1 C12H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16652 InChIKey CHYMARRIVIIBNV-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-16653 SMILE CC(C)=CCOc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16653 InChI InChI=1S/C14H19NO3/c1-10(2)7-8-18-12-5-3-11(4-6-12)9-13(15)14(16)17/h3-7,13H,8-9,15H2,1-2H3,(H,16,17)/t13-/m0/s1 C14H19NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16653 InChIKey DVPQPQUTSYCKEZ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-16654 SMILE CC(C)=CCOc1ccc(C[C@@H]2N=C([O-])[C@H](CO)[NH+]=C2[O-])cc1 C17H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16654 InChI InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)/p-1/t14-,15-/m0/s1 C17H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16654 InChIKey KRLKPTMEUFJHKD-GJZGRUSLSA-M Marvin 26.1 7 2026-09-18 -CPD-16655 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-16655 InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-16655 InChIKey KTAIGLOGMSQPCG-OQIMMBKLSA-N Marvin 26.1 7 2026-09-18 -CPD-16656 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16656 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16656 InChIKey YLXGIQYXMIHMOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16657 SMILE CC(C)=CCC\C(C)=C\CC1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16657 InChI InChI=1S/C20H22O5/c1-11(2)5-4-6-12(3)7-8-14-18(23)17-15(20(25)19(14)24)9-13(21)10-16(17)22/h5,7,9-10,21-22,24H,4,6,8H2,1-3H3/p-1/b12-7+ C20H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16657 InChIKey FWXGFZYOLNDRLJ-KPKJPENVSA-M Marvin 26.1 7 2026-09-18 -CPD-16658 SMILE COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O C12H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-16658 InChI InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3 C12H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-16658 InChIKey MMVQTVRCJUHCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16659 SMILE COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C C22H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-16659 InChI 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26.1 7 2026-09-18 -CPD-16748 InChI InChI=1S/C28H32O13/c1-34-14-5-4-11(6-15(14)35-2)18-12-7-16-25(39-10-38-16)26(36-3)20(12)24(13-9-37-27(33)19(13)18)41-28-23(32)22(31)21(30)17(8-29)40-28/h4-7,13,17-19,21-24,28-32H,8-10H2,1-3H3/t13?,17-,18-,19?,21-,22+,23-,24+,28+/m1/s1 C28H32O13 0 Marvin 26.1 7 2026-09-18 -CPD-16748 InChIKey HRDFMECHEGTUKJ-IPAHHHFASA-N Marvin 26.1 7 2026-09-18 -CPD-16749 SMILE COc1ccc(cc1OC)[C@H]1C2C(COC2=O)[C@@H](O)c2c(OC)c3OCOc3cc12 C22H22O8 0 Marvin 26.1 7 2026-09-18 -CPD-16749 InChI InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12?,16-,17?,19-/m1/s1 C22H22O8 0 Marvin 26.1 7 2026-09-18 -CPD-16749 InChIKey OUBXNLHKULQZHY-XDNBZFNLSA-N Marvin 26.1 7 2026-09-18 -CPD-16751 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16751 InChI 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InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21?,23-,24?,26-,27-,28-,29?,31?,32+/m1/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-18 -CPD-16755 InChIKey NRUKOCRGYNPUPR-OMLXZSNTSA-N Marvin 26.1 7 2026-09-18 -CPD-16758 SMILE [O-]C(=O)[C@@H](CO[*])O[*] C3H3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16759 SMILE CNOC C2H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16759 InChI InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3 C2H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-16759 InChIKey KRKPYFLIYNGWTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16760 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-16760 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-16760 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16761 SMILE CC1(O)CCC[C@]2(C)C[C@@H](O)[C@H](CC12)C(=C)C([O-])=O C15H23O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16761 InChI InChI=1S/C15H24O4/c1-9(13(17)18)10-7-12-14(2,8-11(10)16)5-4-6-15(12,3)19/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/p-1/t10-,11-,12?,14-,15?/m1/s1 C15H23O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16761 InChIKey XSPAHZKHBNZAAH-RNGVLIEWSA-M Marvin 26.1 7 2026-09-18 -CPD-16762 SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C([O-])=C(Oc3c2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-16762 InChI InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/p-1/t11-,13-,16+,18-,21-/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-16762 InChIKey ATRBFJXIWFCIMW-ZGNDCXKCSA-M Marvin 26.1 7 2026-09-18 -CPD-16763 SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])c(O)c2O1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16763 InChI InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16763 InChIKey ASOIXDIITRKTOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16764 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)cc1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16764 InChI InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16764 InChIKey AZFYHRHUTXBGJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16765 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1OC)c1ccc(O)cc1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-16765 InChI InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-18 -CPD-16765 InChIKey ZIIAJIWLQUVGHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16766 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-16766 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-16766 InChIKey KTEXNACQROZXEV-ZRPLFPEYSA-N Marvin 26.1 7 2026-09-18 -CPD-16767 SMILE C\C1=C\C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-16767 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-16767 InChIKey BBXAUSVGMAQCDJ-ZYRNSQCUSA-N Marvin 26.1 7 2026-09-18 -CPD-16768 SMILE C[C@H]1OC(O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16768 InChI InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4-,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16768 InChIKey OINCELAOJGBMQV-YIDFTEPTSA-O Marvin 26.1 7 2026-09-18 -CPD-16769 SMILE CC(=O)c1ccc(N)cc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-16769 InChI InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3 C8H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-16769 InChIKey GPRYKVSEZCQIHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16770 SMILE CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16770 InChI InChI=1S/C15H22O2/c1-6-15(5)8-7-12(11(4)14(16)17)9-13(15)10(2)3/h6,12-13H,1-2,4,7-9H2,3,5H3,(H,16,17)/p-1/t12-,13?,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16770 InChIKey VQBGYOCLKVDPDS-ILWWEHDPSA-M Marvin 26.1 7 2026-09-18 -CPD-16771 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-16771 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-16771 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-18 -CPD-16772 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H]2CC1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-18 -CPD-16772 InChI InChI=1S/C25H37N3O9S/c1-13-4-3-9-25(2)21(37-25)20-14(6-5-13)15(24(35)36-20)11-38-12-17(22(32)27-10-19(30)31)28-18(29)8-7-16(26)23(33)34/h4,14-17,20-21H,3,5-12,26H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/p-3/b13-4-/t14-,15?,16-,17-,20-,21+,25+/m0/s1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-18 -CPD-16772 InChIKey YKYHEDUXLYUAPM-IIUXFXDLSA-K Marvin 26.1 7 2026-09-18 -CPD-16773 SMILE C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H]([NH3+])C([O-])=O)[C@@H]2CC1 C18H27NO5S 0 Marvin 26.1 7 2026-09-18 -CPD-16773 InChI InChI=1S/C18H27NO5S/c1-10-4-3-7-18(2)15(24-18)14-11(6-5-10)12(17(22)23-14)8-25-9-13(19)16(20)21/h4,11-15H,3,5-9,19H2,1-2H3,(H,20,21)/b10-4+/t11-,12?,13-,14-,15+,18+/m0/s1 C18H27NO5S 0 Marvin 26.1 7 2026-09-18 -CPD-16773 InChIKey RHQCLRDGUKOCCB-ZVGGQZNJSA-N Marvin 26.1 7 2026-09-18 -CPD-16774 SMILE CC(=C)[C@@H]1CCC[C@@](C)(C=C)C(C1)C(C)=C C16H26 0 Marvin 26.1 7 2026-09-18 -CPD-16774 InChI InChI=1S/C16H26/c1-7-16(6)10-8-9-14(12(2)3)11-15(16)13(4)5/h7,14-15H,1-2,4,8-11H2,3,5-6H3/t14-,15?,16-/m1/s1 C16H26 0 Marvin 26.1 7 2026-09-18 -CPD-16774 InChIKey RCEIWFFWCBNVIO-YTPLPTRZSA-N Marvin 26.1 7 2026-09-18 -CPD-16775 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -CPD-16775 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-18 -CPD-16775 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16776 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)c(OC)c([O-])cc2O1 C17H12O8 -2 Marvin 26.1 7 2026-09-18 -CPD-16776 InChI InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3/p-2 C17H12O8 -2 Marvin 26.1 7 2026-09-18 -CPD-16776 InChIKey XWIDINOKCRFVHQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16777 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)cc(O)c(OC)c2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-16777 InChI InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-16777 InChIKey IBXCKSUZOFKGSB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16781 SMILE COc1ccc-2c(CN(C)c3c-2ccc2cc4OCOc4cc32)c1OC C21H19NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16781 InChI InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 C21H19NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16781 InChIKey ALZAZMCIBRHMFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16782 SMILE COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC C21H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16782 InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16782 InChIKey LLEJIEBFSOEYIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16783 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16783 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16783 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -CPD-16785 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H]1O C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 -CPD-16785 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(46-18)1-44-52(38,39)48-13-7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-18 -CPD-16785 InChIKey WPJZFTJKJVJXQK-INFSMZHSSA-J Marvin 26.1 7 2026-09-18 -CPD-16787 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cccn1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-16787 InChI InChI=1S/C15H16Cl3N3O2/c1-2-5-20(15(22)21-6-3-4-19-21)7-8-23-14-12(17)9-11(16)10-13(14)18/h3-4,6,9-10H,2,5,7-8H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-16787 InChIKey IVCITWHJIOQNBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16788 SMILE OC(CC(=O)C([O-])=O)CP(O)([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16788 InChI InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16788 InChIKey FHTJZANAUHFQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16790 SMILE [NH3+][C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C5H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-16790 InChI InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/p-1/b2-1-/t4-/m0/s1 C5H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-16790 InChIKey TUMOUMLCWZEIRK-XDSMRRFISA-M Marvin 26.1 7 2026-09-18 -CPD-16791 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-16791 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-16791 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-18 -CPD-16792 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16792 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12-/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16792 InChIKey NPKRTHUUAUNSDZ-JKRRRGHXSA-L Marvin 26.1 7 2026-09-18 -CPD-16793 SMILE OP([O-])(=O)C\C=C/C(=O)C([O-])=O C5H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD-16793 InChI InChI=1S/C5H7O6P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2H,3H2,(H,7,8)(H2,9,10,11)/p-2/b2-1- C5H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD-16793 InChIKey VWRVDHFDQXZMSP-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -CPD-16794 SMILE [NH3+]C(CC(O)CP(O)([O-])=O)C([O-])=O C5H11NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-16794 InChI InChI=1S/C5H12NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h3-4,7H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-1 C5H11NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-16794 InChIKey LNSLSAKROUFKEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16795 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C11H23N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-16795 InChI InChI=1S/C11H24N5O7P/c12-7(2-1-3-15-11(13)14)9(18)16-8(10(19)20)4-6(17)5-24(21,22)23/h6-8,17H,1-5,12H2,(H,16,18)(H,19,20)(H4,13,14,15)(H2,21,22,23)/p-1/t6?,7-,8?/m0/s1 C11H23N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-16795 InChIKey DHTSVOVYDYLGHK-WTIBDHCWSA-M Marvin 26.1 7 2026-09-18 -CPD-16796 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C16H31N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16796 InChI InChI=1S/C16H33N6O8P/c1-8(2)12(17)14(25)21-10(4-3-5-20-16(18)19)13(24)22-11(15(26)27)6-9(23)7-31(28,29)30/h8-12,23H,3-7,17H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20)(H2,28,29,30)/p-2/t9?,10-,11?,12-/m0/s1 C16H31N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16796 InChIKey NSKXPORKZHLCAF-ADPBJBESSA-L Marvin 26.1 7 2026-09-18 -CPD-16797 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-16797 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-16797 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C(N[C@H]1C)[N-]C(=[NH2+])N=C2O C25H38N6O9 0 Marvin 26.1 7 2026-09-18 -CPD-16799 InChI InChI=1S/C25H37N6O9/c1-10(17-11(2)28-22-18(29-17)23(38)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(33)19(35)15(34)9-39-24-21(37)20(36)16(8-32)40-24/h3-6,10-11,14-17,19-21,24,27,29,32-37H,7-9H2,1-2H3,(H3-,26,28,30,31,38)/q-1/p+1/t10-,11+,14+,15-,16-,17+,19+,20-,21-,24+/m1/s1 C25H38N6O9 0 Marvin 26.1 7 2026-09-18 -CPD-16799 InChIKey FELOVYNDQQUQAD-LHISNHSLSA-O Marvin 26.1 7 2026-09-18 -CPD-168 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10 0 Marvin 26.1 7 2026-09-18 -CPD-16801 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -CPD-16801 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -CPD-16801 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16802 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -CPD-16802 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-18 -CPD-16802 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16803 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-18 -CPD-16803 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-18 -CPD-16803 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16804 SMILE NC(=O)C(=O)CC(=O)C([O-])=O C5H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-16804 InChI InChI=1S/C5H5NO5/c6-4(9)2(7)1-3(8)5(10)11/h1H2,(H2,6,9)(H,10,11)/p-1 C5H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-16804 InChIKey AMHVRWYZYIMUFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16805 SMILE C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O5 0 Marvin 26.1 7 2026-09-18 -CPD-16805 InChI InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O5 0 Marvin 26.1 7 2026-09-18 -CPD-16805 InChIKey JNMALBXXJSWZQY-BBBUMGABSA-N Marvin 26.1 7 2026-09-18 -CPD-16806 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-16806 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-16806 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CPD-16807 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16807 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16807 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16808 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16808 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16808 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-18 -CPD-16809 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16809 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD-16809 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16810 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16810 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16810 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -CPD-16811 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NO C6H16N5O2 1 Marvin 26.1 7 2026-09-18 -CPD-16811 InChI InChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H16N5O2 1 Marvin 26.1 7 2026-09-18 -CPD-16811 InChIKey IXHTVNGQTIZAFS-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -CPD-16812 SMILE CCC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16812 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16812 InChIKey XXASIZMFBGMRJL-VVBQBQNHSA-L Marvin 26.1 7 2026-09-18 -CPD-16813 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16813 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-18 -CPD-16813 InChIKey CJJARRUKCLRYDP-DCRFLDTMSA-L Marvin 26.1 7 2026-09-18 -CPD-16814 SMILE CC=[NH2+] C2H6N 1 Marvin 26.1 7 2026-09-18 -CPD-16814 InChI InChI=1S/C2H5N/c1-2-3/h2-3H,1H3/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 -CPD-16814 InChIKey MPAYEWNVIPXRDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16815 SMILE [NH3+]C=C C2H6N 1 Marvin 26.1 7 2026-09-18 -CPD-16815 InChI InChI=1S/C2H5N/c1-2-3/h2H,1,3H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-18 -CPD-16815 InChIKey UYMKPFRHYYNDTL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16816 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1O C10H5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-16816 InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,11,13-15H/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-16816 InChIKey DBSNTEVHAJLWOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16817 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-16817 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-16817 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16818 SMILE CCCc1oc(CCC([O-])=O)c(C([O-])=O)c1C C12H14O5 -2 Marvin 26.1 7 2026-09-18 -CPD-16818 InChI InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2 C12H14O5 -2 Marvin 26.1 7 2026-09-18 -CPD-16818 InChIKey WMCQWXZMVIETAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16819 SMILE Cc1ccc(OS([O-])(=O)=O)cc1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 -CPD-16819 InChI InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-18 -CPD-16819 InChIKey WGNAKZGUSRVWRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16821 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 -CPD-16821 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-18 -CPD-16821 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16822 SMILE [O-]C(=O)CN=C([O-])CCc1ccccc1 C11H11NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-16822 InChI InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-2 C11H11NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-16822 InChIKey YEIQSAXUPKPPBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-16823 SMILE [O-]C(=O)C[NH2+]CCC(=O)c1ccccc1 C11H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16823 InChI InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15) C11H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16823 InChIKey XHSURMJJKAFELI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16824 SMILE O\C(\C=C\c1ccccc1)=N/CC([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16824 InChI InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+ C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-16824 InChIKey YAADMLWHGMUGQL-VOTSOKGWSA-M Marvin 26.1 7 2026-09-18 -CPD-16825 SMILE Oc1ccc2C[C@H](COc2c1)c1ccc(OS([O-])(=O)=O)cc1 C15H13O6S -1 Marvin 26.1 7 2026-09-18 -CPD-16825 InChI InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 C15H13O6S -1 Marvin 26.1 7 2026-09-18 -CPD-16825 InChIKey UXOJWGSGKUYMIA-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 -CPD-16826 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-16826 InChI InChI=1S/C20H32O/c1-12(2)15-8-9-20(5)11-17-13(3)6-7-16(17)14(4)19(21)10-18(15)20/h12,14,16,19,21H,6-11H2,1-5H3/t14-,16+,19?,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-16826 InChIKey GEUWYELEGQKMOE-GQIMNJFNSA-N Marvin 26.1 7 2026-09-18 -CPD-16827 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-16827 InChI InChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-16827 InChIKey UREKQFMFIHKFME-HFEWRTIOSA-N Marvin 26.1 7 2026-09-18 -CPD-16828 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)\C3=C\[C@@]2(C)CC1 C20H32O3 0 Marvin 26.1 7 2026-09-18 -CPD-16828 InChI 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[NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H15NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-16885 InChI InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1 C6H15NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-16885 InChIKey LBNVXZROMBUNNQ-KVTDHHQDSA-M Marvin 26.1 7 2026-09-18 -CPD-16886 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO C6H16NO5 1 Marvin 26.1 7 2026-09-18 -CPD-16886 InChI InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H16NO5 1 Marvin 26.1 7 2026-09-18 -CPD-16886 InChIKey FQORWEQXRQVPBZ-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 -CPD-16887 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)C=O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-16887 InChI InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h2-6,8,10-12H,1,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-16887 InChIKey KLXQAXYSOJNJRI-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 -CPD-16888 SMILE OC[C@H]1NC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16888 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16888 InChIKey BGMYHTUCJVZIRP-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 -CPD-16889 SMILE OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16889 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-16889 InChIKey BGMYHTUCJVZIRP-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -CPD-16891 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16891 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-16891 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 -CPD-16892 SMILE [NH3+]CCCCO C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-16892 InChI InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-16892 InChIKey BLFRQYKZFKYQLO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16893 SMILE [NH3+]CCCCCCO C6H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-16893 InChI InChI=1S/C6H15NO/c7-5-3-1-2-4-6-8/h8H,1-7H2/p+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-16893 InChIKey SUTWPJHCRAITLU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-16894 SMILE CC(O)CCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16894 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2- C18H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16894 InChIKey UMIZOHMCQYCZRX-IHWYPQMZSA-M Marvin 26.1 7 2026-09-18 -CPD-16898 SMILE CC(C)(C=C)[C@]12C[C@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1[NH+]=C3[O-] C23H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-16898 InChI InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23+/m1/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-16898 InChIKey AVLMMDWEIUEKEK-VJEWXZQSSA-N Marvin 26.1 7 2026-09-18 -CPD-16899 SMILE OC1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=[NH+]c2ccccc12 C18H16N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-16899 InChI InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/p+1/t16-/m1/s1 C18H16N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-16899 InChIKey AQDZAHJUWYRHGM-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -CPD-169 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -CPD-169 InChI InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -CPD-169 InChIKey VGKIRQHUZIZMIP-XNSRJBNMSA-N Marvin 26.1 7 2026-09-18 -CPD-16900 SMILE CC(=O)N1C2N3[C@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-16900 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25+/m1/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-16900 InChIKey TXNJQKDZOVFCAQ-PCXNKIBISA-N Marvin 26.1 7 2026-09-18 -CPD-16902 SMILE CCCCCCCCCCCCCCCCCC C18H38 0 Marvin 26.1 7 2026-09-18 -CPD-16902 InChI InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 C18H38 0 Marvin 26.1 7 2026-09-18 -CPD-16902 InChIKey RZJRJXONCZWCBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16903 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H](O)C=C2C1 C19H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-16903 InChI InChI=1S/C19H30O4/c1-11-3-5-17-13(7-11)8-18(21)12(2)16(17)6-4-15-9-14(20)10-19(22)23-15/h8,11-12,14-18,20-21H,3-7,9-10H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-16903 InChIKey ZZSLFHQSKMMSCK-GBRHIFDWSA-N Marvin 26.1 7 2026-09-18 -CPD-16904 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-16904 InChI InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-16904 InChIKey BKZPCUPKVCPRQW-MHMDBQTNSA-N Marvin 26.1 7 2026-09-18 -CPD-16905 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16905 InChI InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16905 InChIKey RPDSFBJYUHLDNI-MHMDBQTNSA-M Marvin 26.1 7 2026-09-18 -CPD-16906 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16906 InChI InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16906 InChIKey MRKCPMGQBNMKTA-GBRHIFDWSA-M Marvin 26.1 7 2026-09-18 -CPD-16907 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16907 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16907 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-18 -CPD-16908 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16908 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-16908 InChIKey FJQFRDAWQRBFCG-IRUSZSJRSA-M Marvin 26.1 7 2026-09-18 -CPD-16909 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16909 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16909 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-18 -CPD-16911 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16911 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-16911 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-16912 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-18 -CPD-16912 InChI 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2026-09-18 -CPD-16931 InChIKey BAHYVRQOLFYWAA-CRVSJLGISA-N Marvin 26.1 7 2026-09-18 -CPD-16932 SMILE CC(\C=C\CC\C=C\C=C\C=C\C=C\C(\O)=[NH+]\C1=C([O-])CCC1=O)C(O)C(C)C(O)\C=C\C=C\C=C\C=C\C=C\CC(OC1OC(C)C(O)C(O)C1O)C(C)C(=O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CC(O)CC(O)\C=C\CC(O)CC(O)CCC[NH3+] C70H109N2O20 1 Marvin 26.1 7 2026-09-18 -CPD-16932 InChI InChI=1S/C70H108N2O20/c1-46(27-20-16-12-8-5-6-11-15-19-23-35-64(86)72-65-60(83)36-37-61(65)84)66(87)48(3)59(82)33-21-17-13-9-7-10-14-18-22-34-63(92-70-69(90)68(89)67(88)49(4)91-70)47(2)62(85)45-58(81)44-57(80)42-53(76)31-25-30-52(75)41-56(79)43-55(78)40-51(74)29-24-28-50(73)39-54(77)32-26-38-71/h5-11,13-15,17-25,27,29,31,33,35,46-59,63,66-70,73-83,87-90H,12,16,26,28,30,32,34,36-45,71H2,1-4H3,(H,72,86)/p+1/b8-5+,9-7+,11-6+,14-10+,17-13+,19-15+,22-18+,27-20+,29-24+,31-25+,33-21+,35-23+ C70H109N2O20 1 Marvin 26.1 7 2026-09-18 -CPD-16932 InChIKey NLVFTSADLUSKGV-LCNMIWJKSA-O Marvin 26.1 7 2026-09-18 -CPD-16933 SMILE 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2026-09-18 -CPD-16936 InChIKey IRVJZZYKHCIUSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16937 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC(=O)C[NH3+] C26H39N8O18P3S -4 Marvin 26.1 7 2026-09-18 -CPD-16937 InChI InChI=1S/C26H43N8O18P3S/c1-26(2,21(39)24(40)30-6-5-16(36)29-7-8-56-17(37)4-3-14(35)9-27)11-49-55(46,47)52-54(44,45)48-10-15-20(51-53(41,42)43)19(38)25(50-15)34-13-33-18-22(28)31-12-32-23(18)34/h12-13,15,19-21,25,38-39H,3-11,27H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H39N8O18P3S -4 Marvin 26.1 7 2026-09-18 -CPD-16937 InChIKey USHTXQXRLUTZHZ-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 -CPD-16938 SMILE [O-]C1=NCC(=O)CC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16938 InChI InChI=1S/C5H7NO2/c7-4-1-2-5(8)6-3-4/h1-3H2,(H,6,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-16938 InChIKey ICZVBOAABXHPSZ-UHFFFAOYSA-M Marvin 26.1 7 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InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16945 InChIKey TUZYXOIXSAXUGO-PZSHMICQSA-M Marvin 26.1 7 2026-09-18 -CPD-16946 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O6 0 Marvin 26.1 7 2026-09-18 -CPD-16946 InChI InChI=1S/C24H36O6/c1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18/h6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3/t14-,16-,17+,18+,19-,20-,22-/m0/s1 C24H36O6 0 Marvin 26.1 7 2026-09-18 -CPD-16946 InChIKey URCZXARNJBJYET-AEEZTXMNSA-N Marvin 26.1 7 2026-09-18 -CPD-16947 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16947 InChI InChI=1S/C24H38O7/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29)/p-1/t14-,16+,17-,18+,19-,20-,22-/m0/s1 C24H37O7 -1 Marvin 26.1 7 2026-09-18 -CPD-16947 InChIKey BKJBFYASJVBBPO-OHVHAHAYSA-M Marvin 26.1 7 2026-09-18 -CPD-16950 SMILE COC(=O)CCS C4H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD-16950 InChI InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD-16950 InChIKey LDTLDBDUBGAEDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-16953 SMILE C[C@@H](O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H13N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-16953 InChI InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)/t3-,4+/m0/s1 C9H13N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-16953 InChIKey GHRBCDHNYSUFRN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 -CPD-16954 SMILE C[C@@H](OP([O-])(=O)OP([O-])([O-])=O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16954 InChI InChI=1S/C9H15N5O8P2/c1-3-5(4(2)21-24(19,20)22-23(16,17)18)12-6-7(11-3)13-9(10)14-8(6)15/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)(H4,10,11,13,14,15)/p-3/t3-,4+/m0/s1 C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD-16954 InChIKey PJDXUYNCNWFPCZ-IUYQGCFVSA-K Marvin 26.1 7 2026-09-18 -CPD-16955 SMILE C[C@@H](Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H25N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16955 InChI InChI=1S/C20H27N6O8P/c1-8(13-9(2)23-18-14(24-13)19(29)26-20(21)25-18)22-11-5-3-10(4-6-11)17-16(28)15(27)12(34-17)7-33-35(30,31)32/h3-6,8-9,12,15-17,22,27-28H,7H2,1-2H3,(H2,30,31,32)(H4,21,23,25,26,29)/p-2/t8-,9+,12-,15-,16-,17+/m1/s1 C20H25N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16955 InChIKey GZLAEKVQDKNSMK-XSFFFJKMSA-L Marvin 26.1 7 2026-09-18 -CPD-16956 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16956 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16956 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 -CPD-16957 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16957 InChI InChI=1S/C18H25N6O8P/c19-18-23-16-14(17(28)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(25)15(27)13(26)8-32-33(29,30)31/h1-4,12-13,15,20,25-27H,5-8H2,(H2,29,30,31)(H4,19,21,23,24,28)/p-2/t12-,13+,15-/m0/s1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16957 InChIKey RZZIVEISRQZAJN-GUTXKFCHSA-L Marvin 26.1 7 2026-09-18 -CPD-16958 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-18 -CPD-16958 InChI InChI=1S/C23H33N6O12P/c24-23-28-20-16(21(35)29-23)27-12(7-26-20)6-25-11-3-1-10(2-4-11)5-13(30)17(32)14(31)8-39-22-19(34)18(33)15(41-22)9-40-42(36,37)38/h1-4,13-15,17-19,22,25,30-34H,5-9H2,(H2,36,37,38)(H4,24,26,28,29,35)/p-2/t13-,14+,15+,17-,18+,19+,22-/m0/s1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-18 -CPD-16958 InChIKey OFCCAICXJLPDDB-YIRCSUOXSA-L Marvin 26.1 7 2026-09-18 -CPD-16960 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1C(C)NC2=C(C([O-])=NC(=[NH2+])N2)[N+]1=C C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-16960 InChI InChI=1S/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,3,8-12H2,1-2H3,(H6-,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14?,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-18 -CPD-16960 InChIKey LPIWYGCHPICAME-DQEUQOBYSA-L Marvin 26.1 7 2026-09-18 -CPD-16961 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16961 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-18 -CPD-16961 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-18 -CPD-16962 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16962 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16962 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-18 -CPD-16963 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16963 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16963 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-18 -CPD-16964 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16964 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-18 -CPD-16964 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -CPD-16965 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(N[C@@H](CC([O-])=O)C([O-])=O)cc1 C15H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD-16965 InChI InChI=1S/C15H20NO11P/c17-11(18)5-9(15(21)22)16-8-3-1-7(2-4-8)14-13(20)12(19)10(27-14)6-26-28(23,24)25/h1-4,9-10,12-14,16,19-20H,5-6H2,(H,17,18)(H,21,22)(H2,23,24,25)/p-4/t9-,10+,12+,13+,14-/m0/s1 C15H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD-16965 InChIKey IIRISSIMTRYIBP-HNTFPEDGSA-J Marvin 26.1 7 2026-09-18 -CPD-16966 SMILE CC(C)(C=C)c1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c2c1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16966 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-16966 InChIKey ONMXSHAELZXSPO-SDPXOEJRSA-N Marvin 26.1 7 2026-09-18 -CPD-16967 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1CNc2ccccc12 C23H33N 0 Marvin 26.1 7 2026-09-18 -CPD-16967 InChI InChI=1S/C23H33N/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-21-17-24-23-14-6-5-13-22(21)23/h5-6,9,11,13-15,21,24H,7-8,10,12,16-17H2,1-4H3/b19-11+,20-15+ C23H33N 0 Marvin 26.1 7 2026-09-18 -CPD-16967 InChIKey ZZFPPZXXZGMWBZ-NKFKFSAASA-N Marvin 26.1 7 2026-09-18 -CPD-16968 SMILE C[C@@H]1N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16968 InChI InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/p-1/t12-,18+/m0/s1 C21H17N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-16968 InChIKey SUVZUTHVKIBYOH-KPZWWZAWSA-M Marvin 26.1 7 2026-09-18 -CPD-16969 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C(O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H19N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16969 InChI InChI=1S/C21H20N4O4/c1-11-17-23-14-8-4-2-6-12(14)19(27)25(17)16(18(26)22-11)10-21(29)13-7-3-5-9-15(13)24-20(21)28/h2-9,11,16,20,24,28-29H,10H2,1H3,(H,22,26)/p-1/t11-,16+,20?,21-/m0/s1 C21H19N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16969 InChIKey WNVGXEJNTOQSAG-LQOZCNPYSA-M Marvin 26.1 7 2026-09-18 -CPD-16970 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1N2C(=O)c3ccccc3N=C2[C@H](C)N=C1[O-] C24H22N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16970 InChI InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/p-1/t12-,13-,18+,23-,24-/m0/s1 C24H22N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16970 InChIKey DQQCCKFZJNINST-VCPZKGNQSA-M Marvin 26.1 7 2026-09-18 -CPD-16971 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2N3C(=O)c4ccccc4N=C3[C@](C)(O1)N=C2[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16971 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/p-1/t12-,17+,22-,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16971 InChIKey POEYRUBMWIOMTB-LTQSKDJASA-M Marvin 26.1 7 2026-09-18 -CPD-16972 SMILE C[C@@H]1N2[C@H]3N(C1=O)c1ccccc1[C@@]3(O)C[C@H]1N3C(=O)c4ccccc4N=C3[C@@]2(C)N=C1[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16972 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/p-1/t12-,17+,22+,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-16972 InChIKey YYLAARMDRFESOL-CVAYNVNESA-M Marvin 26.1 7 2026-09-18 -CPD-16973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-18 -CPD-16973 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-18 -CPD-16973 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-18 -CPD-16974 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 -CPD-16974 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 -CPD-16974 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-18 -CPD-16975 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C\CO C25H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-16975 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12-/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-16975 InChIKey PDRNQNQJDMLWPU-BBOBWQFGSA-N Marvin 26.1 7 2026-09-18 -CPD-16976 SMILE CC1=CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4[C@@H](O)C[C@@]23C)[C@@H]1CO C25H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-16976 InChI InChI=1S/C25H42O2/c1-16-8-9-19-23(4,17(16)15-26)13-10-20-24(5)12-7-11-22(2,3)21(24)18(27)14-25(19,20)6/h8,17-21,26-27H,7,9-15H2,1-6H3/t17-,18+,19?,20?,21?,23-,24-,25+/m1/s1 C25H42O2 0 Marvin 26.1 7 2026-09-18 -CPD-16976 InChIKey PYBHYBGVRYAEGF-WKULGTSYSA-N Marvin 26.1 7 2026-09-18 -CPD-16977 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-16977 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12+/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-16977 InChIKey PDRNQNQJDMLWPU-DRHZDCPJSA-N Marvin 26.1 7 2026-09-18 -CPD-16978 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CCC(=C)[C@H](CO)[C@@]3(C)CCC21 C25H42O 0 Marvin 26.1 7 2026-09-18 -CPD-16978 InChI InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20+,21?,23+,24-,25-/m0/s1 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C9H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17011 InChIKey RGTPSNSYCJTFLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17012 SMILE Oc1cc([nH]c1C=O)-c1ccc[nH]1 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17012 InChI InChI=1S/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17012 InChIKey XIVRMAVPWKOXMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17013 SMILE COc1cc([nH]c1C=O)-c1ccc[nH]1 C10H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17013 InChI InChI=1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3 C10H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17013 InChIKey MQCYELLGZFKAFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17014 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17014 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h4-9,11-15H,1-2H2,(H2,16,17,18)/p-2/t4-,5-,6-,7+,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17014 InChIKey HBVGYHUWOQIXHJ-UIAUGNHASA-L Marvin 26.1 7 2026-09-18 -CPD-17015 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17015 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h1,3-8,10-15H,2H2,(H2,16,17,18)/p-2/t3-,4+,5+,6+,7-,8+/m0/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17015 InChIKey GFOXCVINSMGWST-RIVGTQPSSA-L Marvin 26.1 7 2026-09-18 -CPD-17016 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17016 InChI InChI=1S/C8H17O11P/c9-2(1-18-20(15,16)17)3(10)7-5(12)4(11)6(13)8(14)19-7/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8+/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17016 InChIKey QXEOPFWGTBQGMN-JIJFMMSKSA-L Marvin 26.1 7 2026-09-18 -CPD-17017 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O14P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17017 InChI InChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H14O14P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17017 InChIKey WOBAQQGZCMXPPG-DYFRRQRXSA-J Marvin 26.1 7 2026-09-18 -CPD-17018 SMILE OC[C@@H](O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17018 InChI InChI=1S/C8H17O11P/c9-1-2(10)3(11)7-5(13)4(12)6(14)8(18-7)19-20(15,16)17/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-18 -CPD-17018 InChIKey LQHWLLHAURDBAQ-DYFRRQRXSA-L Marvin 26.1 7 2026-09-18 -CPD-17019 SMILE OC[C@@H](O)[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17019 InChI InChI=1S/C18H28N5O18P2/c19-18-21-14-6(15(32)22-18)20-3-23(14)16-11(30)8(27)5(38-16)2-37-42(33,34)41-43(35,36)40-17-12(31)9(28)10(29)13(39-17)7(26)4(25)1-24/h3-5,7-13,16-17,24-31H,1-2H2,(H4-,19,21,22,32,33,34,35,36)/q-1/p-2/t4-,5-,7-,8-,9+,10+,11-,12-,13-,16-,17-/m1/s1 C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17019 InChIKey UPCASWHWWKXGGK-VBMSAQGGSA-L Marvin 26.1 7 2026-09-18 -CPD-17021 SMILE OC1=N[C@@H](Cc2c[nH]c3ccccc23)C2=Nc3ccccc3C(=O)N2c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-17021 InChI InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-17021 InChIKey BUTFEAMXSRJHIM-NRFANRHFSA-N Marvin 26.1 7 2026-09-18 -CPD-17022 SMILE [O-]C1=[NH+]c2ccccc2C2=Nc3ccccc3C(=O)N2[C@H]1Cc1c[nH]c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-17022 InChI InChI=1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-17022 InChIKey TTYFXJZDLYVOTG-QFIPXVFZSA-N Marvin 26.1 7 2026-09-18 -CPD-17023 SMILE O[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1N1C3=Nc2ccccc2C1=O C25H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-17023 InChI InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24?,25-/m0/s1 C25H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-17023 InChIKey HYHLSEUXMRFVND-WXRCJJMSSA-N Marvin 26.1 7 2026-09-18 -CPD-17024 SMILE Oc1cccc(O)c1C(=O)c1cc(Cl)c(Cl)[nH]1 C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17024 InChI InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17024 InChIKey JPGWTZORMBTNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17025 SMILE CCCCCCCCCCCc1ccc(\C=C2/N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-18 -CPD-17025 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18- C25H35N3O 0 Marvin 26.1 7 2026-09-18 -CPD-17025 InChIKey HIYSWASSDOXZLC-MOHJPFBDSA-N Marvin 26.1 7 2026-09-18 -CPD-17026 SMILE CCCCCCCCCCCc1ccc[nH]1 C15H27N 0 Marvin 26.1 7 2026-09-18 -CPD-17026 InChI InChI=1S/C15H27N/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h11,13-14,16H,2-10,12H2,1H3 C15H27N 0 Marvin 26.1 7 2026-09-18 -CPD-17026 InChIKey LIZHBNXWXKXCEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17028 SMILE Cn1c[nH+]c([S-])c1C[C@H]([NH3+])C([O-])=O C7H11N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17028 InChI InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1 C7H11N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17028 InChIKey XWKKYVJREGXHFO-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-17029 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 -CPD-17029 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-18 -CPD-17029 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-18 -CPD-17041 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([Se-])[nH]1)C([O-])=O C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 -CPD-17041 InChI InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2Se 0 Marvin 26.1 7 2026-09-18 -CPD-17041 InChIKey MTIQLELFQVCRSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-17042 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)[Se](=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5Se 0 Marvin 26.1 7 2026-09-18 -CPD-17042 InChI InChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5Se 0 Marvin 26.1 7 2026-09-18 -CPD-17042 InChIKey MOIMZSCPBVAWBK-PTZMPWRZSA-N Marvin 26.1 7 2026-09-18 -CPD-17043 SMILE OC[C@@H]1[NH+]=C([O-])[C@H](Cc2ccccc2)N=C1[O-] C12H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17043 InChI InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/p-1/t9-,10-/m0/s1 C12H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17043 InChIKey WIJKWEYCUNYTGY-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-17044 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 -CPD-17044 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-18 -CPD-17044 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -CPD-17045 SMILE OC[C@]1(O)[NH+]=C([O-])[C@](O)(Cc2ccccc2)N=C1[O-] C12H13N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17045 InChI InChI=1S/C12H14N2O5/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/p-1/t11-,12-/m1/s1 C12H13N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17045 InChIKey PXYPZMRMTKVYSM-VXGBXAGGSA-M Marvin 26.1 7 2026-09-18 -CPD-17046 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O)C([O-])=O C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-18 -CPD-17046 InChI InChI=1S/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/p-7/t17-,18-,19-,20-,31+,32+/m0/s1 C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-18 -CPD-17046 InChIKey YJISLDWVIYDIOE-WGTGPSAHSA-G Marvin 26.1 7 2026-09-18 -CPD-17047 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17047 InChI InChI=1S/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/p-3/t13-,14-,21+,22+/m0/s1 C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17047 InChIKey CHBULTTUDAIWDP-HCIHMXRSSA-K Marvin 26.1 7 2026-09-18 -CPD-17048 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=O)[NH+]=C1[O-])C([O-])=O C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17048 InChI InChI=1S/C18H24N4O7S2/c19-11(13(24)25)7-30-17(6-10-4-2-1-3-5-10)15(28)22-18(9-23,16(29)21-17)31-8-12(20)14(26)27/h1-5,11-12,23H,6-9,19-20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/p-1/t11-,12-,17+,18+/m0/s1 C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17048 InChIKey ZPOFJAVUXVOPNI-YDOWWZDFSA-M Marvin 26.1 7 2026-09-18 -CPD-17049 SMILE OC[C@]1(S)[NH+]=C([O-])[C@](S)(Cc2ccccc2)[NH+]=C1[O-] C12H14N2O3S2 0 Marvin 26.1 7 2026-09-18 -CPD-17049 InChI InChI=1S/C12H14N2O3S2/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/t11-,12-/m1/s1 C12H14N2O3S2 0 Marvin 26.1 7 2026-09-18 -CPD-17049 InChIKey VZGSJJJQZPTKGR-VXGBXAGGSA-N Marvin 26.1 7 2026-09-18 -CPD-17050 SMILE OC[C@]12SS[C@](Cc3ccccc3)(N=C1[O-])C([O-])=N2 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-18 -CPD-17050 InChI InChI=1S/C12H12N2O3S2/c15-7-12-10(17)13-11(18-19-12,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,17)(H,14,16)/p-2/t11-,12-/m0/s1 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-18 -CPD-17050 InChIKey POIIJAAGMGNXLO-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-17051 SMILE OC[C@]12SS[C@@]3(CC4=CC=C[C@H](O)[C@H]4N3C1=O)C([O-])=N2 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17051 InChI InChI=1S/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/p-1/t7-,8-,11-,12-/m0/s1 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17051 InChIKey XBSZMUDABCOEST-OSTYVCCYSA-M Marvin 26.1 7 2026-09-18 -CPD-17052 SMILE CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17052 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12-,13-/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17052 InChIKey FIVPIPIDMRVLAY-VDUILEQBSA-N Marvin 26.1 7 2026-09-18 -CPD-17053 SMILE CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@](CO)(SC)N(C)C2=O C15H20N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17053 InChI InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1 C15H20N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17053 InChIKey OVBAGMZLGLXSBN-UOVKNHIHSA-N Marvin 26.1 7 2026-09-18 -CPD-17057 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17057 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17057 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-17059 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-17059 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-17059 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 -CPD-17061 SMILE [Fe++].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17061 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-18 -CPD-17061 InChIKey GGSQUICKPWEROU-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 -CPD-17062 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -CPD-17062 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-18 -CPD-17062 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -CPD-17063 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-17063 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-17063 InChIKey NDGWOAYSTQOGFI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-18 -CPD-17065 SMILE [Fe+3].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-18 -CPD-17065 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-18 -CPD-17065 InChIKey HNGLTVUAUXARLB-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 -CPD-17066 SMILE [Fe+3].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 0 Marvin 26.1 7 2026-09-18 -CPD-17066 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+3/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 0 Marvin 26.1 7 2026-09-18 -CPD-17066 InChIKey NXOUNKKTRDGGDG-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 -CPD-17067 SMILE [Fe+5].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-17067 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+5/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-17067 InChIKey MVVCCOIDXRNHLI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-18 -CPD-17068 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 -CPD-17068 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-18 -CPD-17068 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-18 -CPD-17069 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-17069 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-17069 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-18 -CPD-17070 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-17070 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-17070 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-18 -CPD-17072 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17072 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17072 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-18 -CPD-17074 SMILE OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1 C17H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-17074 InChI InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2 C17H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-17074 InChIKey MFURXTOJWOOSEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17075 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-17075 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-17075 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 -CPD-17076 SMILE COc1cc(\C=C\C=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-17076 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-17076 InChIKey GWCSSLSMGCFIFR-GWKPYITFSA-N Marvin 26.1 7 2026-09-18 -CPD-17077 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17077 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17077 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-18 -CPD-17078 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17078 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H20N2O4/c1-8(23)12-17(24)16-14-10(20(2,3)22(16)19(12)26)7-9-5-4-6-11-13(9)15(14)18(25)21-11/h4-6,10,14-16,23H,7H2,1-3H3,(H,21,25)/p-1/b12-8-/t10-,14-,15?,16+/m1/s1 C20H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17093 InChIKey KPZUTHBIYITCQF-VHSSQCAVSA-M Marvin 26.1 7 2026-09-18 -CPD-17094 SMILE [NH3+][C@@H](Cc1[nH+]c[nH]c1[S-])C([O-])=O C6H9N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17094 InChI InChI=1S/C6H9N3O2S/c7-3(6(10)11)1-4-5(12)9-2-8-4/h2-3,12H,1,7H2,(H,8,9)(H,10,11)/t3-/m0/s1 C6H9N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-17094 InChIKey WBSBVAGWUGLYEZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-17095 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-17095 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-17095 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-17096 SMILE CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1N=C(O)c2ccccc2N2C(=O)c3ccccc3N=C12 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-17096 InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1 C31H29N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-17096 InChIKey MGMRIOLWEROPJY-FPACPZPDSA-N Marvin 26.1 7 2026-09-18 -CPD-171 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C86H142O9P -1 Marvin 26.1 7 2026-09-18 -CPD-171 InChI InChI=1S/C86H143O9P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-93-96(91,92)95-86-85(90)84(89)83(88)82(65-87)94-86/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-90H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,91,92)/p-1/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81?,82-,83-,84+,85+,86+/m1/s1 C86H142O9P -1 Marvin 26.1 7 2026-09-18 -CPD-171 InChIKey YRJQNWAWJNIMPJ-NWNWEXASSA-M Marvin 26.1 7 2026-09-18 -CPD-17100 SMILE O=Cc1ccc(C=O)o1 C6H4O3 0 Marvin 26.1 7 2026-09-18 -CPD-17100 InChI InChI=1S/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H C6H4O3 0 Marvin 26.1 7 2026-09-18 -CPD-17100 InChIKey PXJJKVNIMAZHCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17102 SMILE OC(O)c1ccc(C=O)o1 C6H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-17102 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3,6,8-9H C6H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-17102 InChIKey FJQLSMXKPJRYLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17103 SMILE OC(O)c1ccc(o1)C([O-])=O C6H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17103 InChI InChI=1S/C6H6O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2,5,7-8H,(H,9,10)/p-1 C6H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17103 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17104 SMILE OC(O)c1ccco1 C5H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-17104 InChI InChI=1S/C5H6O3/c6-5(7)4-2-1-3-8-4/h1-3,5-7H C5H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-17104 InChIKey IZWIQVOZAJLLOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17105 SMILE [Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-18 -CPD-17105 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-18 -CPD-17105 InChIKey NSLAUEAQDBERRV-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 -CPD-17106 SMILE COc1cc(C=O)cc(OC)c1O C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17106 InChI InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17106 InChIKey KCDXJAYRVLXPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17107 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-18 -CPD-17107 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-18 -CPD-17107 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-17108 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 -CPD-17108 InChI InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-2/t13-,14-,15-/m0/s1 C24H28N8O9 -2 Marvin 26.1 7 2026-09-18 -CPD-17108 InChIKey ZAOGJXDWOQXFBW-KKUMJFAQSA-L Marvin 26.1 7 2026-09-18 -CPD-17109 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O C24H24N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-17109 InChI InChI=1S/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,14-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-4/t14-,15-/m0/s1 C24H24N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-17109 InChIKey WZFWQRYNXSDFMH-GJZGRUSLSA-J Marvin 26.1 7 2026-09-18 -CPD-17110 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H29N9O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17110 InChI InChI=1S/C29H35N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,16-18,31H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H29N9O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17110 InChIKey JINPWSROQBUIEG-BZSNNMDCSA-H Marvin 26.1 7 2026-09-18 -CPD-17111 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-18 -CPD-17111 InChI InChI=1S/C25H28N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,11,14-16H,5-10H2,(H8-,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-3/t14-,15+,16+/m1/s1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-18 -CPD-17111 InChIKey JKLICWVUHVABNZ-PMPSAXMXSA-K Marvin 26.1 7 2026-09-18 -CPD-17112 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-17112 InChI InChI=1S/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-17112 InChIKey DARSOJGVXCLIQG-XWSJACJDSA-I Marvin 26.1 7 2026-09-18 -CPD-17113 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O C25H26N8O10 -4 Marvin 26.1 7 2026-09-18 -CPD-17113 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/p-4/t14-,15-,16-/m0/s1 C25H26N8O10 -4 Marvin 26.1 7 2026-09-18 -CPD-17113 InChIKey QZHOZGNCYBQAQZ-JYJNAYRXSA-J Marvin 26.1 7 2026-09-18 -CPD-17114 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H31N9O13 -6 Marvin 26.1 7 2026-09-18 -CPD-17114 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-6/t16-,17-,18-,19-/m0/s1 C30H31N9O13 -6 Marvin 26.1 7 2026-09-18 -CPD-17114 InChIKey ZLOMJLIQXBKNHU-VJANTYMQSA-H Marvin 26.1 7 2026-09-18 -CPD-17115 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-17115 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-17115 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-18 -CPD-17116 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C30H32N9O13 -5 Marvin 26.1 7 2026-09-18 -CPD-17116 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H11,31,32,34,35,36,37,38,41,42,43,44,45,46,47,48,49,50,51,52)/p-5/t15-,17+,18+,19+/m1/s1 C30H32N9O13 -5 Marvin 26.1 7 2026-09-18 -CPD-17116 InChIKey NRULGRBCQVXMCP-BVBHFADKSA-I Marvin 26.1 7 2026-09-18 -CPD-17118 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C25H26N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-17118 InChI InChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H9,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-4/t14-,15+,16+/m1/s1 C25H26N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-17118 InChIKey COBMIMSUMTZXFI-PMPSAXMXSA-J Marvin 26.1 7 2026-09-18 -CPD-17119 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])N2 C25H30N8O9 -2 Marvin 26.1 7 2026-09-18 -CPD-17119 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/p-2/t14-,15-,16-/m0/s1 C25H30N8O9 -2 Marvin 26.1 7 2026-09-18 -CPD-17119 InChIKey VNEFZDDORGCJSD-JYJNAYRXSA-L Marvin 26.1 7 2026-09-18 -CPD-17122 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17122 InChI InChI=1S/C21H22NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25H,4H2,1-3H3/q-1/b10-5+,14-11+ C21H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17122 InChIKey SCCTUCNNQMSPKE-QDPFKYGGSA-N Marvin 26.1 7 2026-09-18 -CPD-17123 SMILE CCC(C)\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C21H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17123 InChI InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+ C21H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17123 InChIKey RUYOCRHCIKMVOH-QDPFKYGGSA-N Marvin 26.1 7 2026-09-18 -CPD-17124 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C21H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17124 InChI InChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23,25H,4,12H2,1-3H3,(H,22,26)/p-1/b10-5+,14-11+ C21H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17124 InChIKey SYRNKUQPFVFKTE-QDPFKYGGSA-M Marvin 26.1 7 2026-09-18 -CPD-17125 SMILE CCC(C)\C=C(/C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17126 SMILE CCCCCC\C=C/CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17126 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/p-1/b8-7- C10H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17126 InChIKey CPVUNKGURQKKKX-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 -CPD-17129 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17129 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17129 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 -CPD-17131 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C22H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17131 InChI InChI=1S/C22H25NO4/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(23-22(20)27)14-16-10-12-17(24)13-11-16/h4-13,15,18,24,26H,3,14H2,1-2H3,(H,23,27)/p-1/b5-4+,8-6+,9-7+ C22H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17131 InChIKey UOXKFERSVHOGNJ-WUJFNTSISA-M Marvin 26.1 7 2026-09-18 -CPD-17132 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C23H26NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17132 InChI InChI=1S/C23H27NO4/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(24-23(21)28)14-17-9-11-18(25)12-10-17/h5-13,15,19,25,27H,4,14H2,1-3H3,(H,24,28)/p-1/b7-5+,8-6+,16-13+ C23H26NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17132 InChIKey HXKIGJBVAYEOHS-ZDNNFFFZSA-M Marvin 26.1 7 2026-09-18 -CPD-17133 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C22H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17133 InChI InChI=1S/C22H22NO5/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(14-23(28)22(20)27)16-10-12-17(24)13-11-16/h4-15,24,26H,3H2,1-2H3/q-1/b5-4+,8-6+,9-7+ C22H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17133 InChIKey YMDWQXDSXRAAQW-WUJFNTSISA-N Marvin 26.1 7 2026-09-18 -CPD-17134 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C23H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17134 InChI InChI=1S/C23H24NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27H,4H2,1-3H3/q-1/b7-5+,8-6+,16-13+ C23H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17134 InChIKey JPEPADZRBGRSTQ-ZDNNFFFZSA-N Marvin 26.1 7 2026-09-18 -CPD-17135 SMILE CCC(C)\C=C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17136 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17138 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17138 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17138 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-18 -CPD-17141 SMILE OC([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17141 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3?,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17141 InChIKey XECPAIJNBXCOBO-YDQMYBSPSA-M Marvin 26.1 7 2026-09-18 -CPD-17143 SMILE OCC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD-17143 InChI InChI=1S/C10H16N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1,5-7,9,14-16H,2-3H2,(H2,11,12,17)(H2,18,19,20)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD-17143 InChIKey KPUOHXMVCZBWQC-JXOAFFINSA-K Marvin 26.1 7 2026-09-18 -CPD-17148 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C19H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17148 InChI InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1 C19H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17148 InChIKey LIBKJCZUBOETPB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-18 -CPD-17149 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)c(O)c2)c1O C19H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17149 InChI InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1 C19H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17149 InChIKey SFWFNVOTIWZXMZ-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 -CPD-17150 SMILE CCC(C)C[C@H](C)C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C19H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17150 InChI InChI=1S/C19H25NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(20-19(16)24)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3,(H,20,24)/p-1/t11?,12-,15?/m0/s1 C19H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17150 InChIKey YMUZLHMCRRJFQV-AVERBVTBSA-M Marvin 26.1 7 2026-09-18 -CPD-17151 SMILE CCC(C)CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17152 SMILE CCC(C)CC(C)C(=O)C1=C(O)C(N=C1[O-])C(O)c1ccc(O)cc1 C19H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17152 InChI InChI=1S/C19H25NO5/c1-4-10(2)9-11(3)16(22)14-18(24)15(20-19(14)25)17(23)12-5-7-13(21)8-6-12/h5-8,10-11,15,17,21,23-24H,4,9H2,1-3H3,(H,20,25)/p-1 C19H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17152 InChIKey MUJHXNGYJMVLSY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17154 SMILE C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-17154 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-17154 InChIKey VASLEPDZAKCNJX-MGCNEYSASA-N Marvin 26.1 7 2026-09-18 -CPD-17155 SMILE C[C@H]1C[C@@H](O)[C@H](O)C(=O)O1 C6H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17155 InChI InChI=1S/C6H10O4/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17155 InChIKey OPHJVGRTNOTCFL-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 -CPD-17157 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-17157 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-17157 InChIKey PHOQVHQSTUBQQK-RSJOWCBRSA-N Marvin 26.1 7 2026-09-18 -CPD-17158 SMILE CC(CCN(C)C(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C18H27N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17158 InChI InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)/p-1/t9?,10-,12+,13-,14-/m0/s1 C18H27N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17158 InChIKey QHXNKYPHTJBRJV-SEZOBRLKSA-M Marvin 26.1 7 2026-09-18 -CPD-17160 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17160 InChI InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-2/t4-,5-,6+,7-,8+/m0/s1 C10H11N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17160 InChIKey CHKIQPXDGYGCHW-YOWKYNACSA-L Marvin 26.1 7 2026-09-18 -CPD-17161 SMILE O[C@@H]1[C@@H](O)C(=O)[C@H](O[C@H]1N1C=CC(=N)N=C1[O-])C([O-])=O C10H9N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17161 InChI InChI=1S/C10H11N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4,6-8,14,16H,(H,17,18)(H2,11,12,19)/p-2/t4-,6+,7-,8+/m0/s1 C10H9N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17161 InChIKey MVILQFUTTMAQGD-VXUIKNBNSA-L Marvin 26.1 7 2026-09-18 -CPD-17162 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H13N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17162 InChI InChI=1S/C10H14N4O6/c11-3-1-2-14(10(19)13-3)8-6(16)5(15)4(12)7(20-8)9(17)18/h1-2,4-8,15-16H,12H2,(H,17,18)(H2,11,13,19)/p-1/t4-,5-,6+,7-,8+/m0/s1 C10H13N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17162 InChIKey LEKPBXWCFPKWSL-YOWKYNACSA-M Marvin 26.1 7 2026-09-18 -CPD-17163 SMILE [NH3+][C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17163 InChI InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)/p-1/t5-,7+,8-/m0/s1 C10H11N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17163 InChIKey BCIARWGCSQRQRH-ARDNSNSESA-M Marvin 26.1 7 2026-09-18 -CPD-17164 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCN(C)C(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C24H37N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17164 InChI InChI=1S/C24H39N9O6/c1-12(2)11-14(25)20(34)31-18(13(3)7-9-32(4)23(27)28)21(35)29-15-5-6-17(39-19(15)22(36)37)33-10-8-16(26)30-24(33)38/h5-6,8,10,12-15,17-19H,7,9,11,25H2,1-4H3,(H3,27,28)(H,29,35)(H,31,34)(H,36,37)(H2,26,30,38)/p-2/t13?,14-,15-,17+,18-,19-/m0/s1 C24H37N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17164 InChIKey VEHHJKWSXZMIGU-CYOPCNPXSA-L Marvin 26.1 7 2026-09-18 -CPD-17165 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCNC(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17165 InChI InChI=1S/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/p-2/t12?,13-,14-,16+,17-,18-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17165 InChIKey INRNKHHTEKJDTA-JKXRSWOVSA-L Marvin 26.1 7 2026-09-18 -CPD-17166 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17166 InChI InChI=1S/C17H26N8O5/c1-8(4-6-22-16(20)21)12(19)14(26)23-9-2-3-11(30-13(9)15(27)28)25-7-5-10(18)24-17(25)29/h2-3,5,7-9,11-13H,4,6,19H2,1H3,(H,23,26)(H,27,28)(H2,18,24,29)(H4,20,21,22)/p-1/t8?,9-,11+,12-,13-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17166 InChIKey WWCNUHLVSPMIOL-RWFKXLOKSA-M Marvin 26.1 7 2026-09-18 -CPD-17167 SMILE C\C=C(/N=C(\[O-])C1CCCN1C(=O)C1CCCCN1C(=O)[C@@H](N=C([O-])[C@@H]([NH3+])C(C)CCNC(N)=[NH2+])C(C)[NH3+])\C(\O)=N\C(CO)C([O-])=O C29H50N10O8 0 Marvin 26.1 7 2026-09-18 -CPD-17167 InChI InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15?,16?,18?,19?,20?,21-,22-/m0/s1 C29H50N10O8 0 Marvin 26.1 7 2026-09-18 -CPD-17167 InChIKey ZLIFOKMGWXMKQW-XWGDTHKKSA-N Marvin 26.1 7 2026-09-18 -CPD-17168 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCN(C)C(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17168 InChI InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/p-2/t13-,14-,15-,18+,19-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17168 InChIKey CMEAFYGYVWZYDO-QERJWTBHSA-L Marvin 26.1 7 2026-09-18 -CPD-17169 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCNC(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C22H33N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17169 InChI InChI=1S/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/p-2/t12-,13-,14-,17+,18-/m0/s1 C22H33N9O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17169 InChIKey RSZJHALJPKKPAQ-PUMWCKSCSA-L Marvin 26.1 7 2026-09-18 -CPD-17170 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C16H23N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17170 InChI InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21)/p-1/t8-,9-,12+,13-/m0/s1 C16H23N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17170 InChIKey OJVBAQZCFZMOBW-NGERZBJRSA-M Marvin 26.1 7 2026-09-18 -CPD-17171 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-17171 InChI InChI=1S/C6H14N4O2/c7-4(3-5(11)12)1-2-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-17171 InChIKey XGSVDFYDYLLWRN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -CPD-17173 SMILE CN(CC[C@@H](CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17173 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11-,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17173 InChIKey KKMQGSAQSNGBOY-RKLWJJNISA-L Marvin 26.1 7 2026-09-18 -CPD-17174 SMILE CN1CCC(CC([O-])=N[C@H]2C=C[C@@H](O[C@@H]2C([O-])=O)N2C=CC(=N)N=C2[O-])NC1=[NH2+] C17H21N7O5 -2 Marvin 26.1 7 2026-09-18 -CPD-17174 InChI InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)/p-2/t9?,10-,13+,14-/m0/s1 C17H21N7O5 -2 Marvin 26.1 7 2026-09-18 -CPD-17174 InChIKey NXYZPLILSHUEBR-LBLJTAPMSA-L Marvin 26.1 7 2026-09-18 -CPD-17175 SMILE C[N+]1(C)CCC[C@@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17175 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17175 InChIKey CMUNUTVVOOHQPW-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CPD-17176 SMILE O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17176 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(13)3-17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6+,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17176 InChIKey UGJBVRSUYCCUKX-PXBUCIJWSA-M Marvin 26.1 7 2026-09-18 -CPD-17178 SMILE NC(=[NH2+])NCC(O)CC(O)([C@H]1O[C@H](C=C[C@@H]1N=C([O-])[C@@H]([NH3+])CO)N1C=C(CO)C(=N)N=C1[O-])C([O-])=O C19H29N8O9 -1 Marvin 26.1 7 2026-09-18 -CPD-17178 InChI InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/p-1/t9?,10-,11-,12+,13-,19?/m0/s1 C19H29N8O9 -1 Marvin 26.1 7 2026-09-18 -CPD-17178 InChIKey QKJJCZYFXJCKRX-HZHKWBLPSA-M Marvin 26.1 7 2026-09-18 -CPD-17179 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17179 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17179 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-17180 SMILE [NH3+]Cc1cc(COP([O-])(=O)OP([O-])([O-])=O)co1 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-18 -CPD-17180 InChI InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-18 -CPD-17180 InChIKey CWYTWLWLMJSIBB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-17181 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -CPD-17181 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -CPD-17181 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-18 -CPD-17182 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-18 -CPD-17182 InChI InChI=1S/C52H69N9O27/c53-22-28-19-26(24-88-28)23-87-27-3-1-25(2-4-27)17-18-54-37(63)11-5-29(46(73)74)55-38(64)12-6-30(47(75)76)56-39(65)14-8-32(49(79)80)59-42(68)20-35(52(85)86)60-43(69)21-36(62)45(72)61-34(51(83)84)9-15-41(67)57-31(48(77)78)7-13-40(66)58-33(50(81)82)10-16-44(70)71/h1-4,19,24,29-36,62H,5-18,20-23,53H2,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,72)(H,70,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/p-14/t29-,30-,31-,32-,33-,34-,35?,36?/m0/s1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-18 -CPD-17182 InChIKey HFQKDPBEUXLNKZ-MDHBZMITSA-A Marvin 26.1 7 2026-09-18 -CPD-17183 SMILE C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17183 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17183 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -CPD-17184 SMILE C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17184 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17184 InChIKey MUNWAHDYFVYIKH-PHDIDXHHSA-N Marvin 26.1 7 2026-09-18 -CPD-17185 SMILE [Fe+3].C\C(CC([O-])=O)=C\C(=O)N(O)CCCC1N=C([O-])CN=C([O-])C(CO)[NH+]=C([O-])C(CO)N=C([O-])C(CCCN(O)C(=O)\C=C(\C)CC([O-])=O)N=C([O-])C(CCCN(O)C(=O)\C=C(/C)CC([O-])=O)N=C1[O-] C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-18 -CPD-17185 InChI InChI=1S/C41H61N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q;+3/p-8/b22-13-,23-14+,24-15-; C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-18 -CPD-17185 InChIKey YDEOVNTWYZIDCR-LDEMJYSLSA-F Marvin 26.1 7 2026-09-18 -CPD-17186 SMILE C\C(CC([O-])=O)=C/C(=O)N(O)CCCC([NH3+])C([O-])=O C11H17N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17186 InChI InChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+ C11H17N2O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17186 InChIKey WKYDRCQCQXZNIH-FNORWQNLSA-M Marvin 26.1 7 2026-09-18 -CPD-17187 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17187 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12- C20H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17187 InChIKey XUJWOMMOEOHPFP-UTJQPWESSA-M Marvin 26.1 7 2026-09-18 -CPD-17188 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17188 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17188 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -CPD-17189 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-17189 InChI InChI=1S/C58H84N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-17189 InChIKey QYGHJDFGTKNHMZ-YWTHVLOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17190 SMILE CC(CC(C)C1OC(=O)CC(O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H86N2O18 0 Marvin 26.1 7 2026-09-18 -CPD-17190 InChI InChI=1S/C59H86N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,42-47,49-50,52-56,58,63-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H86N2O18 0 Marvin 26.1 7 2026-09-18 -CPD-17190 InChIKey NIQQIRWZEBRLKO-HQJWTZORSA-N Marvin 26.1 7 2026-09-18 -CPD-17191 SMILE CC(CC(C)C1OC(=O)CC(=O)CC(O)CC(=O)CCCC(O)CCCC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O17 0 Marvin 26.1 7 2026-09-18 -CPD-17191 InChI InChI=1S/C59H84N2O17/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-23-46(76-58-55(71)53(61)54(70)39(4)75-58)33-50-52(57(72)73)49(68)35-59(74,78-50)28-18-22-42(62)20-17-21-43(63)30-44(64)31-45(65)32-51(69)77-56(36)38(3)29-37(2)47(66)34-48(67)40-24-26-41(60)27-25-40/h5-16,19,23-27,36-39,42,44,46-47,49-50,52-56,58,62,64,66,68,70-71,74H,17-18,20-22,28-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,23-16+/t36?,37?,38?,39-,42?,44?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O17 0 Marvin 26.1 7 2026-09-18 -CPD-17191 InChIKey BLAWZADIXIZGSS-JSPLIQRGSA-N Marvin 26.1 7 2026-09-18 -CPD-17192 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17192 InChI InChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17192 InChIKey WJKJBBVBVFTCQK-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 -CPD-17193 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO12 0 Marvin 26.1 7 2026-09-18 -CPD-17193 InChI InChI=1S/C53H75NO12/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-20-44(57)31-50-39(4)49(62)35-53(64,66-50)34-46(59)30-43(56)23-17-21-42(55)22-18-24-45(58)32-51(63)65-52(36)38(3)29-37(2)47(60)33-48(61)40-25-27-41(54)28-26-40/h5-16,19-20,25-28,36-39,43-44,46-47,49-50,52,56-57,59-60,62,64H,17-18,21-24,29-35,54H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+ C53H75NO12 0 Marvin 26.1 7 2026-09-18 -CPD-17193 InChIKey VZYPUEFMSNXJKB-FHYPROHVSA-N Marvin 26.1 7 2026-09-18 -CPD-17194 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17194 InChI InChI=1S/C28H37NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17194 InChIKey BKWWGNDKMSPYIS-KYYKPQATSA-N Marvin 26.1 7 2026-09-18 -CPD-17195 SMILE CC(C)(O)[C@@H]1CC2OC22[C@H](CC[C@@]3(C)C2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17195 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19?,20-,21-,22?,25-,26+,27?/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17195 InChIKey ZUYOYPXENZYYBN-DAJHMGNKSA-N Marvin 26.1 7 2026-09-18 -CPD-17196 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C27H35NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17196 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19?,21-,22?,24+,25+,26-,27?/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17196 InChIKey AKOANWZRKXOJTC-ZXERXDGWSA-N Marvin 26.1 7 2026-09-18 -CPD-17197 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C32H43NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17197 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17197 InChIKey GLVMTITYOKYZRQ-JZKQHWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-17198 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17198 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23?,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17198 InChIKey WUOATFFODCBZBE-PJQDGAQASA-N Marvin 26.1 7 2026-09-18 -CPD-17199 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C(O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17199 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29?,31-,32?,34+,35+,36-,37?/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17199 InChIKey HLCKUKPXCBHDAV-UYJLGJPISA-N Marvin 26.1 7 2026-09-18 -CPD-17200 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc(CC=C(C)C)c(CC=C(C)C)c54)CC[C@@]3(O)C22OC2C1O C42H59NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17200 InChI InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17200 InChIKey UGMIZDAXWBVEKZ-YXRIEBEFSA-N Marvin 26.1 7 2026-09-18 -CPD-17201 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C6OC(OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17201 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32?,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17201 InChIKey HXQRMKPANJZAHF-BJSYFTKBSA-N Marvin 26.1 7 2026-09-18 -CPD-17202 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)C8C(Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17202 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25?,27-,28?,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17202 InChIKey HGBZMCXKHKZYBF-SAQYREPDSA-N Marvin 26.1 7 2026-09-18 -CPD-17203 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C42H57NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17203 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26?,28-,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17203 InChIKey XERCMAQJPCQQAO-ZQTVSYDPSA-N Marvin 26.1 7 2026-09-18 -CPD-17204 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C37H49NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17204 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21?,23-,25?,27?,29-,30?,34+,35+,36-,37?/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-18 -CPD-17204 InChIKey GIHSQRKLXKCZNX-KDOSGZHQSA-N Marvin 26.1 7 2026-09-18 -CPD-17205 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C(=O)[C@@H]1O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17205 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-8,10-11,14-15,22-23,25-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17205 InChIKey FFRKAVZDPAWNRO-RFJYTXHLSA-L Marvin 26.1 7 2026-09-18 -CPD-17206 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H]([NH3+])[C@@H]1O C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-17206 InChI InChI=1S/C16H25N6O14P2/c1-4-8(23)6(17)10(25)15(33-4)35-38(30,31)36-37(28,29)32-2-5-9(24)11(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6+,8-,9-,10+,11-,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-17206 InChIKey YJVSEZIBAAFDES-GCLYWQDASA-M Marvin 26.1 7 2026-09-18 -CPD-17207 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-17207 InChI InChI=1S/C53H73NO15/c1-34-17-14-12-10-8-6-4-5-7-9-11-13-15-18-40(56)29-48-50(52(65)66)47(63)33-53(67,69-48)32-44(60)28-43(59)27-42(58)26-39(55)19-16-20-41(57)30-49(64)68-51(34)36(3)25-35(2)45(61)31-46(62)37-21-23-38(54)24-22-37/h4-15,17-18,21-24,34-36,40,42-45,47-48,50-51,56,58-61,63,67H,16,19-20,25-33,54H2,1-3H3,(H,65,66)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,18-15+ C53H72NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-17207 InChIKey GYOIPHVRAVLBPP-WTLIXQLZSA-M Marvin 26.1 7 2026-09-18 -CPD-17208 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(CO)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17208 InChI InChI=1S/C53H75NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,36-38,42-43,45-47,49-50,52,55,57-58,60-61,63,65H,16-17,20-23,28-35,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H75NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17208 InChIKey SNTZHUBNBOWDSY-YERMFOBOSA-N Marvin 26.1 7 2026-09-18 -CPD-17209 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C=O)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H73NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17209 InChI InChI=1S/C53H73NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,35-38,42-43,45-47,49-50,52,57-58,60-61,63,65H,16-17,20-23,28-34,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H73NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17209 InChIKey ADKZMEDCBQEYIF-YERMFOBOSA-N Marvin 26.1 7 2026-09-18 -CPD-17210 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-17210 InChI InChI=1S/C53H73NO14/c1-35-18-14-12-10-8-6-4-5-7-9-11-13-15-19-42(57)30-48-50(52(64)65)47(62)34-53(66,68-48)33-44(59)29-41(56)22-16-20-40(55)21-17-23-43(58)31-49(63)67-51(35)37(3)28-36(2)45(60)32-46(61)38-24-26-39(54)27-25-38/h4-15,18-19,24-27,35-37,41-42,44-45,47-48,50-51,56-57,59-60,62,66H,16-17,20-23,28-34,54H2,1-3H3,(H,64,65)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H72NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-17210 InChIKey ITSANPHVODIHLR-YERMFOBOSA-M Marvin 26.1 7 2026-09-18 -CPD-17211 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-18 -CPD-17211 InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H73NO17 0 Marvin 26.1 7 2026-09-18 -CPD-17211 InChIKey APKFDSVGJQXUKY-INPOYWNPSA-N Marvin 26.1 7 2026-09-18 -CPD-17212 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\CCC=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-18 -CPD-17212 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-18 -CPD-17212 InChIKey VQOXZBDYSJBXMA-NQTDYLQESA-N Marvin 26.1 7 2026-09-18 -CPD-17213 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17213 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-17213 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-18 -CPD-17214 SMILE C[C@H]1O[C@H](O)[C@@H](O)C(=O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-17214 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-3,5-7,9-10H,1H3/t2-,3-,5+,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-17214 InChIKey FYGMFKJSVRUFSQ-DKRDYVQOSA-N Marvin 26.1 7 2026-09-18 -CPD-17216 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C30H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-17216 InChI InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 C30H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-17216 InChIKey AVPAEFHIEZLSLZ-QCPGYTKSSA-N Marvin 26.1 7 2026-09-18 -CPD-1722 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-1722 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-1722 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-18 -CPD-17221 SMILE [Hg++].CC([O-])=O.CC([O-])=O C4H6HgO4 0 Marvin 26.1 7 2026-09-18 -CPD-17221 InChI InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 C4H6HgO4 0 Marvin 26.1 7 2026-09-18 -CPD-17221 InChIKey BRMYZIKAHFEUFJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-17222 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17222 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17222 InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 -CPD-17223 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17223 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17223 InChIKey IGJXAXFFKKRFKU-NDGVYKEISA-K Marvin 26.1 7 2026-09-18 -CPD-17225 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17225 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17225 InChIKey TXDMUDAXGMSXPS-LEMNHUOGSA-K Marvin 26.1 7 2026-09-18 -CPD-17226 SMILE CCC1=C(C)\C(=C/C2=[NH+]/C(=C\c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17226 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13+,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17226 InChIKey TXDMUDAXGMSXPS-STWNLGFLSA-K Marvin 26.1 7 2026-09-18 -CPD-17227 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17227 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,35H,1,8-12H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17227 InChIKey COSIETSICFTIJT-BBROENKCSA-K Marvin 26.1 7 2026-09-18 -CPD-17228 SMILE C(=C1\C=CC(\C=C2/C=CC=[NH+]2)=N1)\C1=N\C(=C\c2ccc[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-18 -CPD-17228 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H/p+1/b15-12+,16-11+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-18 -CPD-17228 InChIKey CMSRNSXLYBWBIT-LBNFUZKXSA-O Marvin 26.1 7 2026-09-18 -CPD-17229 SMILE C(=C1\C=CC=N1)\C1=N\C(=C\c2ccc(\C=C3/C=CC=[NH+]3)[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-18 -CPD-17229 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H/p+1/b14-11+,15-12+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-18 -CPD-17229 InChIKey PPRBOEHFGAHFGC-XPFFCHIZSA-O Marvin 26.1 7 2026-09-18 -CPD-17231 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -CPD-17231 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -CPD-17231 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-18 -CPD-17232 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H33N5O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17232 InChI InChI=1S/C30H39N5O12/c31-22(28(40)41)5-8-26(38)34-24(30(44)45)7-10-27(39)35-23(29(42)43)6-9-25(37)33-12-11-18-1-3-20(4-2-18)46-15-19-13-21(47-16-19)14-32-17-36/h1-4,13,16-17,22-24H,5-12,14-15,31H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)(H,44,45)/p-6/t22-,23-,24-/m0/s1 C30H33N5O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17232 InChIKey ZWLGIEIJZFQVEE-HJOGWXRNSA-H Marvin 26.1 7 2026-09-18 -CPD-17233 SMILE OC(CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O C35H35N4O17 -9 Marvin 26.1 7 2026-09-18 -CPD-17233 InChI InChI=1S/C35H44N4O17/c40-18-36-15-22-13-20(17-56-22)16-55-21-3-1-19(2-4-21)11-12-37-28(42)8-6-25(34(51)52)38-29(43)9-7-26(35(53)54)39-31(46)27(41)14-24(33(49)50)23(32(47)48)5-10-30(44)45/h1-4,13,17-18,23-27,41H,5-12,14-16H2,(H,36,40)(H,37,42)(H,38,43)(H,39,46)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t23?,24?,25-,26-,27?/m0/s1 C35H35N4O17 -9 Marvin 26.1 7 2026-09-18 -CPD-17233 InChIKey BEVXIJGKYBFTMB-WTMZWYFGSA-E Marvin 26.1 7 2026-09-18 -CPD-17234 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C50H54N9O24 -13 Marvin 26.1 7 2026-09-18 -CPD-17234 InChI InChI=1S/C50H67N9O24/c51-30(44(68)69)5-12-38(62)54-32(46(72)73)7-14-40(64)56-34(48(76)77)9-16-42(66)58-36(50(80)81)11-18-43(67)59-35(49(78)79)10-17-41(65)57-33(47(74)75)8-15-39(63)55-31(45(70)71)6-13-37(61)53-20-19-26-1-3-28(4-2-26)82-23-27-21-29(83-24-27)22-52-25-60/h1-4,21,24-25,30-36H,5-20,22-23,51H2,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/p-13/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C50H54N9O24 -13 Marvin 26.1 7 2026-09-18 -CPD-17234 InChIKey GZQWHHRGCLALAY-QJCLFNHPSA-A Marvin 26.1 7 2026-09-18 -CPD-17235 SMILE OC(CC([O-])=NC(CC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C53H53N9O28 -16 Marvin 26.1 7 2026-09-18 -CPD-17235 InChI InChI=1S/C53H69N9O28/c63-25-54-22-29-19-27(24-90-29)23-89-28-3-1-26(2-4-28)17-18-55-38(65)11-5-30(47(75)76)56-39(66)12-6-31(48(77)78)57-40(67)14-8-33(50(81)82)60-43(70)20-36(53(87)88)61-44(71)21-37(64)46(74)62-35(52(85)86)9-15-42(69)58-32(49(79)80)7-13-41(68)59-34(51(83)84)10-16-45(72)73/h1-4,19,24-25,30-37,64H,5-18,20-23H2,(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H,58,69)(H,59,68)(H,60,70)(H,61,71)(H,62,74)(H,72,73)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-16/t30-,31-,32-,33-,34-,35-,36?,37?/m0/s1 C53H53N9O28 -16 Marvin 26.1 7 2026-09-18 -CPD-17235 InChIKey PNNHRVWCKDDJLX-APFVMPIYSA-A Marvin 26.1 7 2026-09-18 -CPD-17236 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-18 -CPD-17236 InChI InChI=1S/C36H46N4O16/c1-20(41)38-17-24-16-22(19-56-24)18-55-23-4-2-21(3-5-23)14-15-37-29(42)11-8-27(35(51)52)40-31(44)12-9-28(36(53)54)39-30(43)10-6-25(33(47)48)26(34(49)50)7-13-32(45)46/h2-5,16,19,25-28H,6-15,17-18H2,1H3,(H,37,42)(H,38,41)(H,39,43)(H,40,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t25?,26?,27-,28-/m0/s1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-18 -CPD-17236 InChIKey ASTJCCRNJOCUJI-PAIGMYNKSA-E Marvin 26.1 7 2026-09-18 -CPD-17237 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17237 InChI InChI=1S/C31H41N5O12/c1-18(37)34-15-22-14-20(17-48-22)16-47-21-4-2-19(3-5-21)12-13-33-26(38)10-7-24(30(43)44)36-28(40)11-8-25(31(45)46)35-27(39)9-6-23(32)29(41)42/h2-5,14,17,23-25H,6-13,15-16,32H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H,45,46)/p-6/t23-,24-,25-/m0/s1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-18 -CPD-17237 InChIKey HCMTXGFCWLRSJY-SDHOMARFSA-H Marvin 26.1 7 2026-09-18 -CPD-17238 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])C(O)CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-18 -CPD-17238 InChI InChI=1S/C36H46N4O17/c1-19(41)38-16-23-14-21(18-57-23)17-56-22-4-2-20(3-5-22)12-13-37-29(43)9-7-26(35(52)53)39-30(44)10-8-27(36(54)55)40-32(47)28(42)15-25(34(50)51)24(33(48)49)6-11-31(45)46/h2-5,14,18,24-28,42H,6-13,15-17H2,1H3,(H,37,43)(H,38,41)(H,39,44)(H,40,47)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/p-9/t24?,25?,26-,27-,28?/m0/s1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-18 -CPD-17238 InChIKey XJOKLEPARBSMPC-FPVXPQNKSA-E Marvin 26.1 7 2026-09-18 -CPD-17239 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-18 -CPD-17239 InChI InChI=1S/C51H69N9O24/c1-26(61)54-23-30-22-28(25-84-30)24-83-29-4-2-27(3-5-29)20-21-53-38(62)14-7-32(46(71)72)56-40(64)16-9-34(48(75)76)58-42(66)18-11-36(50(79)80)60-44(68)19-12-37(51(81)82)59-43(67)17-10-35(49(77)78)57-41(65)15-8-33(47(73)74)55-39(63)13-6-31(52)45(69)70/h2-5,22,25,31-37H,6-21,23-24,52H2,1H3,(H,53,62)(H,54,61)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/p-13/t31-,32-,33-,34-,35-,36-,37-/m0/s1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-18 -CPD-17239 InChIKey MNOMLKGWXWMGMH-PEAOEFARSA-A Marvin 26.1 7 2026-09-18 -CPD-17240 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-18 -CPD-17240 InChI InChI=1S/C54H71N9O28/c1-26(64)56-23-30-20-28(25-91-30)24-90-29-4-2-27(3-5-29)18-19-55-39(66)12-6-31(48(76)77)57-40(67)13-7-32(49(78)79)58-41(68)15-9-34(51(82)83)61-44(71)21-37(54(88)89)62-45(72)22-38(65)47(75)63-36(53(86)87)10-16-43(70)59-33(50(80)81)8-14-42(69)60-35(52(84)85)11-17-46(73)74/h2-5,20,25,31-38,65H,6-19,21-24H2,1H3,(H,55,66)(H,56,64)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/p-17/t31-,32-,33-,34-,35-,36-,37?,38?/m0/s1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-18 -CPD-17240 InChIKey IQNQHVCBNDLPPP-TZZWSZTESA-A Marvin 26.1 7 2026-09-18 -CPD-17241 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 -CPD-17241 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 -CPD-17241 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -CPD-17242 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=O C19H22N3O12P -2 Marvin 26.1 7 2026-09-18 -CPD-17242 InChI InChI=1S/C19H24N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-3,5,8,13-15,23-26H,4,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H22N3O12P -2 Marvin 26.1 7 2026-09-18 -CPD-17242 InChIKey WURYRBDSLRFOSU-GQPBWUKJSA-L Marvin 26.1 7 2026-09-18 -CPD-17245 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-17245 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-18 -CPD-17245 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-18 -CPD-17257 SMILE CCCCCC\C=C\CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17257 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+ C18H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17257 InChIKey UWHZIFQPPBDJPM-BQYQJAHWSA-M Marvin 26.1 7 2026-09-18 -CPD-17259 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17259 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17259 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -CPD-17260 SMILE [O-]C(=O)CC(C([O-])=O)S([O-])=O C4H3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-17260 InChI InChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-17260 InChIKey MJRPJEOIZLZATH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-17261 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C22H36N2O16 -2 Marvin 26.1 7 2026-09-18 -CPD-17261 InChI InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/p-2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20?,21+,22+/m1/s1 C22H36N2O16 -2 Marvin 26.1 7 2026-09-18 -CPD-17261 InChIKey OCPQLCXSCTTXMX-WODXAAMMSA-L Marvin 26.1 7 2026-09-18 -CPD-17262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17262 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17262 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-18 -CPD-17263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17263 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17263 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-18 -CPD-17264 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17264 InChI 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InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-17302 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-18 -CPD-17304 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17304 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17304 InChIKey FSQZIFSGNDUYRQ-TYKRLFMMSA-N Marvin 26.1 7 2026-09-18 -CPD-17307 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H62O3 0 Marvin 26.1 7 2026-09-18 -CPD-17307 InChI InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H62O3 0 Marvin 26.1 7 2026-09-18 -CPD-17307 InChIKey DUHDYFGXWSZKKS-HHIGAVIFSA-N Marvin 26.1 7 2026-09-18 -CPD-17308 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-18 -CPD-17308 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-18 -CPD-17308 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-18 -CPD-17309 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-17309 InChI InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-17309 InChIKey JLURGIFQNZBRAB-CJXMTMHDSA-N Marvin 26.1 7 2026-09-18 -CPD-17310 SMILE CCCCCCCCCCCCCC\C=C/CCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17310 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/p-1/b16-15- C20H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17310 InChIKey FPAQLJHSZVFKES-NXVVXOECSA-M Marvin 26.1 7 2026-09-18 -CPD-17311 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C C40H74 0 Marvin 26.1 7 2026-09-18 -CPD-17311 InChI InChI=1S/C40H74/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-40-30-28-37(8)38(9)39(40)10/h28,30-36H,11-27,29H2,1-10H3 C40H74 0 Marvin 26.1 7 2026-09-18 -CPD-17311 InChIKey SRAMWFMBIKLRNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17312 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17312 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-18 -CPD-17313 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17313 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17313 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-18 -CPD-17314 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-17314 InChI InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-17314 InChIKey QSBINWBNXWAVAK-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 -CPD-17315 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCC C39H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-17315 InChI InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-17315 InChIKey SKWDCOTXHWCSGS-DIPNUNPCSA-N Marvin 26.1 7 2026-09-18 -CPD-17316 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17316 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17316 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17317 SMILE Cc1c2COC(=O)c2c(O)c(C)c1O C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17317 InChI InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-17317 InChIKey OXMQYBQLAILBAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17318 SMILE Cc1c(O)c(C)c(CO)c(C([O-])=O)c1O C10H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17318 InChI InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17318 InChIKey WDDYGGTZWBBVIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17319 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-18 -CPD-17319 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-18 -CPD-17319 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-18 -CPD-17320 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17320 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17320 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -CPD-17321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17321 InChI InChI=1S/C25H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-25(6)20-15-29-24(28)21(20)22(26)19(5)23(25)27/h9,11,13,26H,7-8,10,12,14-15H2,1-6H3/p-1/b17-11+,18-13+/t25-/m1/s1 C25H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17321 InChIKey YRKOMSPAXUNNRG-CYIFYSEMSA-M Marvin 26.1 7 2026-09-18 -CPD-17322 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17322 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17322 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -CPD-17323 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17323 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17323 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 -CPD-17324 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17324 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17324 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-18 -CPD-17325 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17325 InChI InChI=1S/C25H34O5/c1-15(10-11-19-24(4,5)30-19)8-7-9-16(2)12-13-25(6)18-14-29-23(28)20(18)21(26)17(3)22(25)27/h8,12,19,26H,7,9-11,13-14H2,1-6H3/p-1/b15-8+,16-12+/t19-,25+/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17325 InChIKey LMEWWPPVVWLMGE-AWVRYUGRSA-M Marvin 26.1 7 2026-09-18 -CPD-17326 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17326 InChI InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15- C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17326 InChIKey MMJZTSLHOIGZPU-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -CPD-17328 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17328 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17328 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 -CPD-17329 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17329 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17329 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-18 -CPD-17330 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17330 InChI InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C24H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17330 InChIKey NPTIBOCVSPURCS-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -CPD-17331 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17331 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17331 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 -CPD-17332 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17332 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17332 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-18 -CPD-17333 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H34O5 0 Marvin 26.1 7 2026-09-18 -CPD-17333 InChI InChI=1S/C25H34O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-17,26H,7-12H2,1-6H3/t15-,16-,17-,23-,24+,25-/m0/s1 C25H34O5 0 Marvin 26.1 7 2026-09-18 -CPD-17333 InChIKey AUWOMZBOFHKYQZ-CEMIOJIYSA-N Marvin 26.1 7 2026-09-18 -CPD-17334 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-17334 InChI InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-17334 InChIKey CALHDWXNCZWYDF-UVHKRSBMSA-N Marvin 26.1 7 2026-09-18 -CPD-17335 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17335 InChI InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17335 InChIKey ZKKBNTCAKNMLLQ-UVHKRSBMSA-N Marvin 26.1 7 2026-09-18 -CPD-17336 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]35C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17336 InChI InChI=1S/C25H30O5/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(20)26/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17336 InChIKey PIZDGYFPLPPVBP-YXJHAZOQSA-N Marvin 26.1 7 2026-09-18 -CPD-17337 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-17337 InChI InChI=1S/C25H30O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-17337 InChIKey MLOIPFPOSFHITC-YXJHAZOQSA-N Marvin 26.1 7 2026-09-18 -CPD-17338 SMILE CN1C(CCCNC(N)=[NH2+])=Cn2cccc2C1=O C12H18N5O 1 Marvin 26.1 7 2026-09-18 -CPD-17338 InChI InChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1 C12H18N5O 1 Marvin 26.1 7 2026-09-18 -CPD-17338 InChIKey GQWWGRUJOCIUKI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-17339 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)([C@H](O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O6 0 Marvin 26.1 7 2026-09-18 -CPD-17339 InChI InChI=1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23?,24-,25+/m0/s1 C25H32O6 0 Marvin 26.1 7 2026-09-18 -CPD-17339 InChIKey SJSNDUDHAXBERS-YGJGUBMVSA-N Marvin 26.1 7 2026-09-18 -CPD-17340 SMILE CC(=O)O[C@@H]1[C@@H]2C(=O)OC[C@]22[C@]3(C)C[C@@H]4[C@]2(CC[C@@H]2[C@]4(C)C=CC(=O)OC2(C)C)C[C@]1(C)C3=O C27H34O7 0 Marvin 26.1 7 2026-09-18 -CPD-17340 InChI InChI=1S/C27H34O7/c1-14(28)33-19-18-20(30)32-13-27(18)25(6)11-16-23(4)9-8-17(29)34-22(2,3)15(23)7-10-26(16,27)12-24(19,5)21(25)31/h8-9,15-16,18-19H,7,10-13H2,1-6H3/t15-,16-,18+,19+,23-,24-,25?,26-,27+/m0/s1 C27H34O7 0 Marvin 26.1 7 2026-09-18 -CPD-17340 InChIKey YSZFXAVEXUBSAP-TWKMXCIFSA-N Marvin 26.1 7 2026-09-18 -CPD-17341 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C=C3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17341 InChI InChI=1S/C25H30O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17341 InChIKey KGCUDIJFRQOVLG-BPWVRQRASA-N Marvin 26.1 7 2026-09-18 -CPD-17342 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-17342 InChI InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23?,24+,25-/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-18 -CPD-17342 InChIKey UOLOMGXHYRADOZ-GGIMONEUSA-N Marvin 26.1 7 2026-09-18 -CPD-17343 SMILE C[C@@]12C[C@@H]3C(=O)OC[C@]33C(=C)[C@H]([C@@H]4[C@]3(CC[C@@H]3[C@]4(C)C=CC(=O)OC3(C)C)C1)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17343 InChI InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17-,18+,22-,23+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17343 InChIKey HWLYZRWDCDSFFO-OCFUMIMASA-N Marvin 26.1 7 2026-09-18 -CPD-17346 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17346 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17346 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-18 -CPD-17347 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17347 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17347 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-18 -CPD-17348 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17348 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17348 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-18 -CPD-17350 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17350 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-15- C20H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17350 InChIKey PRHHYVQTPBEDFE-URZBRJKDSA-M Marvin 26.1 7 2026-09-18 -CPD-17351 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([*])=O C20H35O 0 Marvin 26.1 7 2026-09-18 -CPD-17352 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([*])=O C20H33O 0 Marvin 26.1 7 2026-09-18 -CPD-17354 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 -CPD-17355 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31O 0 Marvin 26.1 7 2026-09-18 -CPD-17356 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17356 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17356 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -CPD-17357 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17357 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17357 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-18 -CPD-17358 SMILE CC(C)=CCc1c(O)ccc2c3CC45N=C([O-])C6(CCCN6C4=O)C[C@H]5C(C)(C)c3[nH]c12 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17358 InChI InChI=1S/C26H31N3O3/c1-14(2)6-7-16-18(30)9-8-15-17-12-26-19(24(3,4)21(17)27-20(15)16)13-25(22(31)28-26)10-5-11-29(25)23(26)32/h6,8-9,19,27,30H,5,7,10-13H2,1-4H3,(H,28,31)/p-1/t19-,25?,26?/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17358 InChIKey RWBYEKCUNMXINJ-RAYWSRASSA-M Marvin 26.1 7 2026-09-18 -CPD-17359 SMILE CC1(C)Oc2ccc3c4C[C@@]56N=C([O-])[C@]7(CCCN7C5=O)CC6C(C)(C)c4[nH]c3c2C=C1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17359 InChI InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/p-1/t18?,25-,26-/m0/s1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17359 InChIKey YCWBTRJVYADFLQ-DMVVYWCZSA-M Marvin 26.1 7 2026-09-18 -CPD-17360 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17360 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17360 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-18 -CPD-17361 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-17361 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-17361 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-18 -CPD-17362 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17362 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17362 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-18 -CPD-17363 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35O 0 Marvin 26.1 7 2026-09-18 -CPD-17364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17364 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17364 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-18 -CPD-17365 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17365 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17365 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-18 -CPD-17366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33O 0 Marvin 26.1 7 2026-09-18 -CPD-17367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17367 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17367 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-18 -CPD-17368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17368 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-18 -CPD-17370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17370 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17370 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 -CPD-17371 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17371 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17371 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-18 -CPD-17372 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O8P -2 Marvin 26.1 7 2026-09-18 -CPD-17372 InChI InChI=1S/C21H41O8P/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24)28-18-20(23)19-29-30(25,26)27/h1-2,20,22-23H,3-19H2,(H2,25,26,27)/p-2/b2-1-/t20-/m1/s1 C21H39O8P -2 Marvin 26.1 7 2026-09-18 -CPD-17372 InChIKey GFJKJLHWWZXDAU-KXFGNQBASA-L Marvin 26.1 7 2026-09-18 -CPD-17373 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H69O10P -2 Marvin 26.1 7 2026-09-18 -CPD-17373 InChI InChI=1S/C39H71O10P/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(42)47-35-37(36-48-50(44,45)46)49-39(43)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-41H,5-9,11-13,15-36H2,(H2,44,45,46)/p-2/b3-1-,4-2-,14-10-/t37-/m1/s1 C39H69O10P -2 Marvin 26.1 7 2026-09-18 -CPD-17373 InChIKey ZXBGEIHFXPHRJY-NKFDZXFUSA-L Marvin 26.1 7 2026-09-18 -CPD-17374 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C57H102O9 0 Marvin 26.1 7 2026-09-18 -CPD-17374 InChI InChI=1S/C57H102O9/c58-49-43-37-31-25-19-13-7-1-4-10-16-22-28-34-40-46-55(61)64-51-45-39-33-27-21-15-9-3-6-11-17-23-29-35-41-47-56(62)65-53-54(52-60)66-57(63)48-42-36-30-24-18-12-5-2-8-14-20-26-32-38-44-50-59/h1-6,14,20,54,58-60H,7-13,15-19,21-53H2/b4-1-,5-2-,6-3-,20-14-/t54-/m0/s1 C57H102O9 0 Marvin 26.1 7 2026-09-18 -CPD-17374 InChIKey ZQPBAVRTRJHDII-USITZPDMSA-N Marvin 26.1 7 2026-09-18 -CPD-17375 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H70O7 0 Marvin 26.1 7 2026-09-18 -CPD-17375 InChI InChI=1S/C39H70O7/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(43)45-36-37(35-42)46-39(44)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-42H,5-9,11-13,15-36H2/b3-1-,4-2-,14-10-/t37-/m0/s1 C39H70O7 0 Marvin 26.1 7 2026-09-18 -CPD-17375 InChIKey RCALBBVHQNUWNO-OSFDYRCISA-N Marvin 26.1 7 2026-09-18 -CPD-17376 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17376 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17376 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-18 -CPD-17378 SMILE [O-]C1=NC(Cc2cnc[nH]2)C([O-])=[NH+]C1Cc1c[nH]c2ccccc12 C17H16N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17378 InChI InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/p-1 C17H16N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17378 InChIKey YNHVZXATNGMVNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17379 SMILE OC1=[NH+]C(Cc2c[nH]c3ccccc23)C([O-])=N\C1=C\c1c[nH+]c[nH]1 C17H16N5O2 1 Marvin 26.1 7 2026-09-18 -CPD-17379 InChI InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/p+1/b15-6+ C17H16N5O2 1 Marvin 26.1 7 2026-09-18 -CPD-17379 InChIKey ITXQTTPWGBFRNK-GIDUJCDVSA-O Marvin 26.1 7 2026-09-18 -CPD-17380 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)C(Cc1cnc[nH]1)N=C3[O-] C22H24N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17380 InChI InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)/p-1 C22H24N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17380 InChIKey IQVNREJWRXOHEO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17381 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-17381 InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+ C22H23N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-17381 InChIKey SPWSUFUPTSJWNG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-18 -CPD-17382 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17382 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17382 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-18 -CPD-17383 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17383 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17383 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-18 -CPD-17385 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17385 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17385 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -CPD-17386 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17386 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17386 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-18 -CPD-17387 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17387 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17387 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-18 -CPD-17388 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17388 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17388 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-18 -CPD-17389 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3C(=Cc4c[nH+]c[nH]4)C([O-])=NC13Nc1ccccc21 C22H21N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17389 InChI InChI=1S/C22H21N5O3/c1-4-20(2,3)21-10-17(28)19(30)27-16(9-13-11-23-12-24-13)18(29)26-22(21,27)25-15-8-6-5-7-14(15)21/h4-12,25,28H,1H2,2-3H3,(H,23,24)(H,26,29)/b16-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17389 InChIKey IQKCBJLWCVXJOG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-18 -CPD-17390 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC13N(O)c1ccccc21 C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17390 InChI InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/p-1/b16-9+ C22H20N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17390 InChIKey YEVSOYBNHBOQJZ-CXUHLZMHSA-M Marvin 26.1 7 2026-09-18 -CPD-17391 SMILE CON1c2ccccc2C2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17391 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+ C23H22N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17391 InChIKey JTJJJLSLKZFEPJ-LICLKQGHSA-M Marvin 26.1 7 2026-09-18 -CPD-17392 SMILE CC(C)(C=C)C12CC3N(C1N(O)c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17392 InChI InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H23N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17392 InChIKey NNCYWYKIMLRIRQ-OQLLNIDSSA-N Marvin 26.1 7 2026-09-18 -CPD-17393 SMILE CON1C2N3C(CC2(c2ccccc12)C(C)(C)C=C)C([O-])=N\C(=C\c1c[nH+]c[nH]1)C3=O C23H25N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17393 InChI InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+ C23H25N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17393 InChIKey UGXLTDJSORIITQ-MHWRWJLKSA-N Marvin 26.1 7 2026-09-18 -CPD-17394 SMILE CON1c2ccccc2C2(CC(O)C(=O)N3\C(=C\c4c[nH+]c[nH]4)C([O-])=NC123)C(C)(C)C=C C23H25N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-17394 InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+ C23H25N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-17394 InChIKey HHLNXXASUKFCCX-LICLKQGHSA-N Marvin 26.1 7 2026-09-18 -CPD-17395 SMILE CC(C)(C=C)C12CC3N(C1=[N+]([O-])c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H21N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17395 InChI InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-17395 InChIKey JKXUAFUJOVITSU-OQLLNIDSSA-N Marvin 26.1 7 2026-09-18 -CPD-17396 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H33O2 0 Marvin 26.1 7 2026-09-18 -CPD-17397 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H31O2 0 Marvin 26.1 7 2026-09-18 -CPD-17398 SMILE CC\C=C/CCC(O)C\C=C/CCCCCCCCCC([O-])=O C20H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17398 InChI InChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b4-3-,14-11- C20H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17398 InChIKey GWEIHUNYMRRZJJ-MOAWTDCJSA-M Marvin 26.1 7 2026-09-18 -CPD-17399 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H35O2 0 Marvin 26.1 7 2026-09-18 -CPD-174 SMILE C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-174 InChI InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2+/t9-,11+,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-174 InChIKey BTXBYCHDVZGXMF-SVOARWBNSA-N Marvin 26.1 7 2026-09-18 -CPD-17400 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H37O2 0 Marvin 26.1 7 2026-09-18 -CPD-17401 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17401 InChI InChI=1S/C41H68N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-28,30,34-36,40,49,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17401 InChIKey FGCWEBKTQLBCLR-JRSZCNINSA-I Marvin 26.1 7 2026-09-18 -CPD-17402 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17402 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-30,34-36,40,49-50,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17402 InChIKey XTSCLYCOOJHTTR-KTFRUSDTSA-I Marvin 26.1 7 2026-09-18 -CPD-17403 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17403 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16-17,20,27-30,34-36,40,49,52-53H,4,7-12,14-15,18-19,21-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-,20-17+/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17403 InChIKey GCCBKKQIEMQVGW-PKAYEDJNSA-I Marvin 26.1 7 2026-09-18 -CPD-17404 SMILE CCCCCCCC\C=C/CCCCCCCCCC([*])=O C20H37O 0 Marvin 26.1 7 2026-09-18 -CPD-17405 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -CPD-17406 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17406 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17406 InChIKey VKHDHBRVNAFECC-PIJMYTADSA-L Marvin 26.1 7 2026-09-18 -CPD-17407 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17407 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10-,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17407 InChIKey VKHDHBRVNAFECC-IFSLAEIVSA-L Marvin 26.1 7 2026-09-18 -CPD-17408 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17408 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17408 InChIKey IJTNSXPMYKJZPR-ZSCYQOFPSA-M Marvin 26.1 7 2026-09-18 -CPD-17409 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17409 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10-,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17409 InChIKey IBBSXCVDMZXESE-FCWXSALYSA-L Marvin 26.1 7 2026-09-18 -CPD-17410 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 -CPD-17411 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17411 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17411 InChIKey IBBSXCVDMZXESE-RYRBFGMPSA-L Marvin 26.1 7 2026-09-18 -CPD-17412 SMILE CCC\C=C\C\C=C/CCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17412 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/p-1/b5-4+,8-7- C16H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17412 InChIKey RVEKLXYYCHAMDF-HTKRNXBHSA-M Marvin 26.1 7 2026-09-18 -CPD-17413 SMILE CCC\C=C\C\C=C/CCCCCCCC([*])=O C16H27O 0 Marvin 26.1 7 2026-09-18 -CPD-17414 SMILE CCC\C=C\C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17414 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6+,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17414 InChIKey CQXSJFXWARGOBE-DIBTWYIESA-I Marvin 26.1 7 2026-09-18 -CPD-17416 SMILE Oc1ccc(C[C@@H]2[NH+]=C([O-])[C@H](Cc3ccccc3)N=C2[O-])cc1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17416 InChI InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/p-1/t15-,16-/m0/s1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17416 InChIKey GRWVBLRIPRGGPD-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 -CPD-17417 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17417 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10-,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17417 InChIKey VKHDHBRVNAFECC-IHOWYTHKSA-L Marvin 26.1 7 2026-09-18 -CPD-17418 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17418 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10+,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17418 InChIKey VKHDHBRVNAFECC-HXLDVYMXSA-L Marvin 26.1 7 2026-09-18 -CPD-17419 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17419 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,8+,9+,10+,11+,12-,15+,16+/m0/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17419 InChIKey IBBSXCVDMZXESE-OJJATVERSA-L Marvin 26.1 7 2026-09-18 -CPD-17420 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 -CPD-17420 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -CPD-17420 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-18 -CPD-17421 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-18 -CPD-17421 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-18 -CPD-17421 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-18 -CPD-17422 SMILE 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26.1 7 2026-09-18 -CPD-17445 InChI InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 C2H6OS2 0 Marvin 26.1 7 2026-09-18 -CPD-17445 InChIKey RRGUMJYEQDVBFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17446 SMILE CCSS(=O)CC C4H10OS2 0 Marvin 26.1 7 2026-09-18 -CPD-17446 InChI InChI=1S/C4H10OS2/c1-3-6-7(5)4-2/h3-4H2,1-2H3 C4H10OS2 0 Marvin 26.1 7 2026-09-18 -CPD-17446 InChIKey FIWQKOIUXFENIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17447 SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-17447 InChI InChI=1S/C9H16N2O5S/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-17447 InChIKey UPCDLBPYWXOCOK-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 -CPD-17449 SMILE [*]NC(=C)C([*])=O C3H3NO 0 Marvin 26.1 7 2026-09-18 -CPD-17450 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17450 InChI 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InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17512 InChIKey ABMPOYCAXJZJJB-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 -CPD-17515 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17515 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17515 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -CPD-17516 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17516 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17516 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17517 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-17517 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-17517 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17518 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C(N)=C(C)C1=O C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17518 InChI InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/p-1/t6-,7+,13+,15-/m1/s1 C15H17N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17518 InChIKey NWIBSHFKIJFRCO-WUDYKRTCSA-M Marvin 26.1 7 2026-09-18 -CPD-17519 SMILE COC1=C(C)C(=O)C2=C([C@@H](COC([O-])=N)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17519 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/p-1/t7-,8+,14+,16-/m1/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17519 InChIKey HYFMSAFINFJTFH-NGSRAFSJSA-M Marvin 26.1 7 2026-09-18 -CPD-17520 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C([O-])=C(C)C1=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17520 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23-2)13-7(17-13)3-18(9)15/h6-7,13,17,20H,3-4H2,1-2H3,(H2,16,22)/p-2/t6-,7+,13+,15-/m1/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17520 InChIKey WXARXUKKMUUSGN-WUDYKRTCSA-L Marvin 26.1 7 2026-09-18 -CPD-17521 SMILE COC1=C(C)C(=O)C2=C([C@H](COC([O-])=N)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17521 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7-,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17521 InChIKey UZUUQCBCWDBYCG-DQRAMIIBSA-M Marvin 26.1 7 2026-09-18 -CPD-17522 SMILE CN1[C@H]2CN3C4=C([C@H](COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17522 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6-,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17522 InChIKey SSPKMGDJOCSPSC-YBQQBMQWSA-L Marvin 26.1 7 2026-09-18 -CPD-17523 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-17524 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17524 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-120(105,106)107)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4)84(72(64-93)113-87)117-121(108,109)119-89-83(104)81(102)71(90)65-110-89/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17524 InChIKey AIDCPEIJXINNKW-MVRMDACESA-J Marvin 26.1 7 2026-09-18 -CPD-17525 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -CPD-17525 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-18 -CPD-17525 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-18 -CPD-17526 SMILE CC[C@H]1C[C@@]1([NH3+])C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17526 InChI InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17526 InChIKey RLHIWMRQDUCBDO-NJGYIYPDSA-N Marvin 26.1 7 2026-09-18 -CPD-17527 SMILE O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-17527 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-17527 InChIKey WBHJALJLPRKCBI-MVIOUDGNSA-L Marvin 26.1 7 2026-09-18 -CPD-17528 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-18 -CPD-17528 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-18 -CPD-17528 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-18 -CPD-17529 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-18 -CPD-17529 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-18 -CPD-17529 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-18 -CPD-17530 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-18 -CPD-17530 InChI 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C9H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17531 InChI InChI=1S/C9H15NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-8,11H,1-3,10H2,(H,12,13)/t4-,5-,6+,7+,8-/m0/s1 C9H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17531 InChIKey YMLXTGCTHGQQKS-TXXZRHAASA-N Marvin 26.1 7 2026-09-18 -CPD-17534 SMILE [NH3+][C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C7H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-17534 InChI InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/t4-,5+,6-,7-/m0/s1 C7H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-17534 InChIKey XPHOBMULWMGEBA-VZFHVOOUSA-O Marvin 26.1 7 2026-09-18 -CPD-17535 SMILE CC([O-])=NC1=CC(=O)[C@]2(CO)O[C@@H]2[C@H]1O C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17535 InChI InChI=1S/C9H11NO5/c1-4(12)10-5-2-6(13)9(3-11)8(15-9)7(5)14/h2,7-8,11,14H,3H2,1H3,(H,10,12)/p-1/t7-,8+,9-/m0/s1 C9H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-17535 InChIKey JYYJQJKNUQRQSW-YIZRAAEISA-M Marvin 26.1 7 2026-09-18 -CPD-17536 SMILE O[C@@H]1CC[C@@H](CC(=O)C([O-])=O)[C@H]2O[C@@H]12 C9H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17536 InChI InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/p-1/t4-,5+,7+,8-/m0/s1 C9H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17536 InChIKey GDGJNVNXUIMBFT-LAHCRNKXSA-M Marvin 26.1 7 2026-09-18 -CPD-17537 SMILE C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 C24H22N2 2 Marvin 26.1 7 2026-09-18 -CPD-17537 InChI InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C24H22N2 2 Marvin 26.1 7 2026-09-18 -CPD-17537 InChIKey LUAZZOXZPVVGSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17539 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 -CPD-17539 InChI InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/p-3/b4-3+/t7-,10-/m0/s1 C12H17N4O5 -3 Marvin 26.1 7 2026-09-18 -CPD-17539 InChIKey JAGLEOBXISHNNM-BRUQVKLWSA-K Marvin 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COc1cc(cc(OC)c1OP([O-])([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C29H31O16P -2 Marvin 26.1 7 2026-09-18 -CPD-17609 InChI InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/p-2/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1 C29H31O16P -2 Marvin 26.1 7 2026-09-18 -CPD-17609 InChIKey LIQODXNTTZAGID-OCBXBXKTSA-L Marvin 26.1 7 2026-09-18 -CPD-17610 SMILE Oc1ccc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)cc1 C18H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-17610 InChI InChI=1S/C18H16O4/c19-16-8-3-14(4-9-16)2-1-13-22-18(21)12-7-15-5-10-17(20)11-6-15/h1-12,19-20H,13H2/b2-1+,12-7+ C18H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-17610 InChIKey AMABNLPAOLRCOD-BRPQVOEQSA-N Marvin 26.1 7 2026-09-18 -CPD-17611 SMILE COc1ccc(cc1O)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-17611 InChI InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-17611 InChIKey WACBUPFEGWUGPB-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 -CPD-17612 SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H34NO2 1 Marvin 26.1 7 2026-09-18 -CPD-17612 InChI InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h8-11,14-15,17-18,20-21H,2-7,12-13,16,19H2,1H3/p+1/b9-8+,11-10+,15-14+/t17-,18+/m0/s1 C18H34NO2 1 Marvin 26.1 7 2026-09-18 -CPD-17612 InChIKey PZVYDNWEQXJZPQ-IYAOGOEGSA-O Marvin 26.1 7 2026-09-18 -CPD-17614 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17614 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17614 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-18 -CPD-17615 SMILE CCCCC\C=C/C=C\C=C\CCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17615 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8-,11-10+ C18H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17615 InChIKey DQGMPXYVZZCNDQ-ZUHOWUEJSA-M Marvin 26.1 7 2026-09-18 -CPD-17616 SMILE Oc1ccc2C=C(COc2c1)c1cc2OCOc2cc1O C16H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-17616 InChI InChI=1S/C16H12O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-6,17-18H,7-8H2 C16H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-17616 InChIKey NSLWGXNKAGTHTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17617 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C16H31O5P -2 Marvin 26.1 7 2026-09-18 -CPD-17617 InChI InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2 C16H31O5P -2 Marvin 26.1 7 2026-09-18 -CPD-17617 InChIKey KUIJPSLAGAQZTC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-17618 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCO C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17618 InChI InChI=1S/C31H54N7O18P3S/c1-31(2,26(43)29(44)34-12-11-21(40)33-13-15-60-22(41)10-8-6-4-3-5-7-9-14-39)17-53-59(50,51)56-58(48,49)52-16-20-25(55-57(45,46)47)24(42)30(54-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,39,42-43H,3-17H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17618 InChIKey UHIMVRQSLLJWIA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-17619 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCO C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17619 InChI InChI=1S/C33H58N7O18P3S/c1-33(2,28(45)31(46)36-14-13-23(42)35-15-17-62-24(43)12-10-8-6-4-3-5-7-9-11-16-41)19-55-61(52,53)58-60(50,51)54-18-22-27(57-59(47,48)49)26(44)32(56-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,41,44-45H,3-19H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17619 InChIKey ZCRRHZUCLLDPCW-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -CPD-17620 SMILE CC(O)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17620 InChI InChI=1S/C33H58N7O18P3S/c1-21(41)11-9-7-5-4-6-8-10-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17620 InChIKey LIXAVWPCNSUWJN-XIRPNGCASA-I Marvin 26.1 7 2026-09-18 -CPD-17621 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17621 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17621 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -CPD-17623 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC=O C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17623 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,22,26-28,32-34,38,50-51H,5-21,23-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17623 InChIKey WHOASQMNRGOGJB-UTNXWDCOSA-I Marvin 26.1 7 2026-09-18 -CPD-17624 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC([O-])=O C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17624 InChI InChI=1S/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-6/b4-3-/t27-,32-,33-,34+,38-/m1/s1 C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17624 InChIKey IISWKVFHQLAOMW-BTFUZUOASA-H Marvin 26.1 7 2026-09-18 -CPD-17626 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC=O C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17626 InChI InChI=1S/C37H64N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h20,24-26,30-32,36,48-49H,3-19,21-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17626 InChIKey FJKMKPYVZHRPAP-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -CPD-17627 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC(O)CCCCCCO C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17627 InChI InChI=1S/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17627 InChIKey TVGWWABLGLVNFY-QTFKDKGUSA-I Marvin 26.1 7 2026-09-18 -CPD-17628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC(O)C(O)CCCCCCCCO C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17628 InChI InChI=1S/C39H70N7O20P3S/c1-39(2,23-63-69(60,61)66-68(58,59)62-22-28-33(65-67(55,56)57)32(52)38(64-28)46-25-45-31-35(40)43-24-44-36(31)46)34(53)37(54)42-18-17-29(50)41-19-21-70-30(51)16-12-8-5-7-11-15-27(49)26(48)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47-49,52-53H,3-23H2,1-2H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17628 InChIKey NBFTXIOKWVZLKJ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 -CPD-17629 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17629 InChI InChI=1S/C39H70N7O19P3S/c1-4-5-6-7-9-12-15-26(47)27(48)16-13-10-8-11-14-17-30(50)69-21-20-41-29(49)18-19-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,47-48,51-52H,4-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/t26-,27+,28+,32+,33+,34-,38+/m0/s1 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17629 InChIKey BYAKZEMVZLSFMS-OQQBBSOTSA-I Marvin 26.1 7 2026-09-18 -CPD-1763 SMILE C[C@@H]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)C[C@]123 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-1763 InChI InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-1763 InChIKey YGIVIHRLDOVJLL-GUIRCDHDSA-N Marvin 26.1 7 2026-09-18 -CPD-17630 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC1OC1CCCCCCCCO C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17630 InChI InChI=1S/C39H68N7O19P3S/c1-39(2,23-61-68(58,59)65-67(56,57)60-22-28-33(64-66(53,54)55)32(50)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46)34(51)37(52)42-18-17-29(48)41-19-21-69-30(49)16-12-8-5-7-11-15-27-26(62-27)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47,50-51H,3-23H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17630 InChIKey CVWDAEJIOIJLLG-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 -CPD-17631 SMILE CCCCCCCCC1OC1CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17631 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-9-12-15-26-27(61-26)16-13-10-8-11-14-17-30(48)68-21-20-41-29(47)18-19-42-37(51)34(50)39(2,3)23-60-67(57,58)64-66(55,56)59-22-28-33(63-65(52,53)54)32(49)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,49-50H,4-23H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17631 InChIKey SAXYUMUSZQUJMZ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-18 -CPD-17633 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC=O C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17633 InChI InChI=1S/C43H76N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h26,30-32,36-38,42,54-55H,3-25,27-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17633 InChIKey DROSANFEMLESIE-GNSUAQHMSA-I Marvin 26.1 7 2026-09-18 -CPD-17635 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17635 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17635 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-18 -CPD-17637 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17637 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17637 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17638 SMILE CCCCCC(O)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17638 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-7-10-21(41)11-8-6-9-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17638 InChIKey RXEDUSGPUQQZEW-XIRPNGCASA-I Marvin 26.1 7 2026-09-18 -CPD-17639 SMILE [O-]C(=O)CCCCCCCCCC=C C12H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17639 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1 C12H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17639 InChIKey GZZPOFFXKUVNSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17640 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17640 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17640 InChIKey VLHZUYUOEGBBJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17641 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCO C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17641 InChI InChI=1S/C39H70N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,47,50-51H,3-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17641 InChIKey WMNWNRKMANJLHY-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -CPD-17642 SMILE OCCCCCCCCCCCCCCCCO C16H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-17642 InChI InChI=1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2 C16H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-17642 InChIKey GJBXIPOYHVMPQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17643 SMILE OCCCCCCCCCCCCCCCCCCO C18H38O2 0 Marvin 26.1 7 2026-09-18 -CPD-17643 InChI InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2 C18H38O2 0 Marvin 26.1 7 2026-09-18 -CPD-17643 InChIKey LUUFSCNUZAYHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17644 SMILE OCCCCCCCC\C=C/CCCCCCCCO C18H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-17644 InChI InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2/b2-1- C18H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-17644 InChIKey XUSRQFSIUJWCKT-UPHRSURJSA-N Marvin 26.1 7 2026-09-18 -CPD-17645 SMILE CCCCCC(O)CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C18H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-17645 InChI InChI=1S/C18H28O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-14,19,21H,2-11H2,1H3 C18H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-17645 InChIKey RGRXEJAZCMLORS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17646 SMILE CCCCCC(O)CCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17646 InChI InChI=1S/C18H30O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-15,19-21H,2-11H2,1H3 C18H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-17646 InChIKey BRNMYGIMJVYGAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17647 SMILE CCCCCC(O)CCCCCCO C12H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-17647 InChI InChI=1S/C12H26O2/c1-2-3-6-9-12(14)10-7-4-5-8-11-13/h12-14H,2-11H2,1H3 C12H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-17647 InChIKey WFTBVPNDDYMTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17650 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-17650 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-17650 InChIKey JCRCKXUPYKELBT-QQGJMDNJSA-N Marvin 26.1 7 2026-09-18 -CPD-17651 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)=CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17651 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-25,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17651 InChIKey MYDXTOWWAMRZLU-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 -CPD-17652 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17652 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-17652 InChIKey RONAGRFBGGXGHB-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 -CPD-17653 SMILE OCCCCCCCC(O)CCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17653 InChI InChI=1S/C16H32O4/c17-14-10-6-2-4-8-12-15(18)11-7-3-1-5-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17653 InChIKey XSIHTLJPWOWWPE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17655 SMILE OC(C([O-])=O)c1cccc(O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17655 InChI InChI=1S/C8H8O4/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17655 InChIKey OLSDAJRAVOVKLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17656 SMILE COc1ccccc1C(O)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17656 InChI InChI=1S/C9H10O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17656 InChIKey HNYBRPOTLDAYRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17658 SMILE COc1ccc(cc1O)C(O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17658 InChI InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17658 InChIKey PXMUSCHKJYFZFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17659 SMILE CC[C@H](C)[C@@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17659 InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17659 InChIKey AGPKZVBTJJNPAG-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -CPD-17660 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@H](O)C1(C)C C40H52O3 0 Marvin 26.1 7 2026-09-18 -CPD-17660 InChI InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)37(42)27-38(43)40(35,9)10/h11-24,38,43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t38-/m0/s1 C40H52O3 0 Marvin 26.1 7 2026-09-18 -CPD-17660 InChIKey PTEUYSBQIGCBQB-RWADNKMLSA-N Marvin 26.1 7 2026-09-18 -CPD-17661 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C[C@H](O)C1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-17661 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)35(41)25-37(43)39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(42)26-38(44)40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t37-,38-/m0/s1 C40H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-17661 InChIKey UWWXORBDIRGAHF-VKJKSYSSSA-N Marvin 26.1 7 2026-09-18 -CPD-17662 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)[C@H](O)C1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 -CPD-17662 InChI 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InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1 C40H52O5 0 Marvin 26.1 7 2026-09-18 -CPD-17665 InChIKey FHWKCLRYHASIMG-JXBZEQIMSA-N Marvin 26.1 7 2026-09-18 -CPD-17666 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1OP([O-])([O-])=O C18H38N4O13P 1 Marvin 26.1 7 2026-09-18 -CPD-17666 InChI InChI=1S/C18H37N4O13P/c1-22-10-7(24)4-31-18(16(10)35-36(28,29)30)34-15-6(20)2-5(19)14(13(15)27)33-17-9(21)12(26)11(25)8(3-23)32-17/h5-18,22-27H,2-4,19-21H2,1H3,(H2,28,29,30)/p+1/t5-,6+,7+,8+,9+,10-,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H38N4O13P 1 Marvin 26.1 7 2026-09-18 -CPD-17666 InChIKey PXSUGBVAGZNENQ-RXPIPMLDSA-O Marvin 26.1 7 2026-09-18 -CPD-17667 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-18 -CPD-17667 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-18 -CPD-17667 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17670 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17670 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-17670 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-18 -CPD-17672 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O7 0 Marvin 26.1 7 2026-09-18 -CPD-17672 InChI InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1 C48H70O7 0 Marvin 26.1 7 2026-09-18 -CPD-17672 InChIKey YNIWMLHSONPLJN-DKXBYFALSA-N Marvin 26.1 7 2026-09-18 -CPD-17673 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O6 0 Marvin 26.1 7 2026-09-18 -CPD-17673 InChI InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 C48H70O6 0 Marvin 26.1 7 2026-09-18 -CPD-17673 InChIKey BLYISYDKTSMYSK-GKZFAFHHSA-N Marvin 26.1 7 2026-09-18 -CPD-17674 SMILE C\C(=N/NC(=O)c1ccc(O)cc1)c1ccccc1 C15H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17674 InChI InChI=1S/C15H14N2O2/c1-11(12-5-3-2-4-6-12)16-17-15(19)13-7-9-14(18)10-8-13/h2-10,18H,1H3,(H,17,19)/b16-11+ C15H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-17674 InChIKey UJUZNAWMLQZDEK-LFIBNONCSA-N Marvin 26.1 7 2026-09-18 -CPD-17675 SMILE C\C(=N/N)c1ccccc1 C8H10N2 0 Marvin 26.1 7 2026-09-18 -CPD-17675 InChI InChI=1S/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-6H,9H2,1H3/b10-7+ C8H10N2 0 Marvin 26.1 7 2026-09-18 -CPD-17675 InChIKey LEXOZHHIDPMMAC-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 -CPD-17676 SMILE Cc1cc(no1)C(=O)NNCc1ccccc1 C12H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-17676 InChI InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) C12H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-17676 InChIKey XKFPYPQQHFEXRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -CPD-17681 SMILE CN(N)C=O C2H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-17681 InChI InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 C2H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-17681 InChIKey RSFOTOSOKJMMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17682 SMILE CNN CH6N2 0 Marvin 26.1 7 2026-09-18 -CPD-17682 InChI InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 CH6N2 0 Marvin 26.1 7 2026-09-18 -CPD-17682 InChIKey HDZGCSFEDULWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17683 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-17683 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-17683 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17684 SMILE NC(=O)c1ccc(O)cc1 C7H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17684 InChI InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17684 InChIKey QXSAKPUBHTZHKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 -CPD-17688 InChIKey ZGHRCSAIMSBFLK-IQSISOBESA-M Marvin 26.1 7 2026-09-18 -CPD-17689 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#CBr)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17689 InChI InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/p-1/b9-6+,23-20+,24-19+/t21?,22-/m0/s1 C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17689 InChIKey NAIKIJSSBJHCBL-VIPNTUGYSA-M Marvin 26.1 7 2026-09-18 -CPD-17690 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17690 InChI InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17690 InChIKey KZVHAGNFWJIOMX-YIEYWENTSA-M Marvin 26.1 7 2026-09-18 -CPD-17691 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC=C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17691 InChI InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17691 InChIKey PRVBXXHHHXSICY-YIEYWENTSA-M Marvin 26.1 7 2026-09-18 -CPD-17692 SMILE COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C([O-])=N)cc1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17692 InChI InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47)/p-2/t27?,28?,29-,30-,34-,35-/m0/s1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17692 InChIKey BRWIYXLUWTZWGU-PBQPNXEGSA-L Marvin 26.1 7 2026-09-18 -CPD-17693 SMILE [O-]C(=O)CCCC#C C6H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17693 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)/p-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-17693 InChIKey VPFMEXRVUOPYRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17694 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC=C C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17694 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4,14-16,20-22,26,37-38H,1,5-13H2,2-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17694 InChIKey XJYWAWGKEAAUIX-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -CPD-17696 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 -CPD-17696 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-18 -CPD-17696 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-18 -CPD-17697 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -CPD-17697 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -CPD-17697 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-18 -CPD-17698 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-18 -CPD-17698 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-18 -CPD-17698 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-18 -CPD-17699 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-17699 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-17699 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-18 -CPD-177 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17700 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 -CPD-17700 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-18 -CPD-17700 InChIKey BAQMYDQNMFBZNA-MNXVOIDGSA-N Marvin 26.1 7 2026-09-18 -CPD-17701 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H15NO19S3 -4 Marvin 26.1 7 2026-09-18 -CPD-17701 InChI InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H15NO19S3 -4 Marvin 26.1 7 2026-09-18 -CPD-17701 InChIKey LRPGJWKAYQRIAQ-NODFLXBDSA-J Marvin 26.1 7 2026-09-18 -CPD-17702 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H17NO13S -2 Marvin 26.1 7 2026-09-18 -CPD-17702 InChI InChI=1S/C12H19NO13S/c14-2-5-9(8(17)6(11(20)24-5)13-27(21,22)23)26-12-7(16)3(15)1-4(25-12)10(18)19/h1,3,5-9,11-17,20H,2H2,(H,18,19)(H,21,22,23)/p-2/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H17NO13S -2 Marvin 26.1 7 2026-09-18 -CPD-17702 InChIKey BWLVBDNSYNAYLV-NODFLXBDSA-L Marvin 26.1 7 2026-09-18 -CPD-17703 SMILE COC\C=C\c1ccc(O)c(OC)c1 C11H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-17703 InChI InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+ C11H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-17703 InChIKey SBENKNZHVXGNTP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-17704 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17704 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-17704 InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 -CPD-17705 SMILE OC1OC(=C[C@H](O)[C@@H]1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17705 InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4-,6?/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17705 InChIKey IAKKJSVSFCTLRY-CXNXMFLNSA-M Marvin 26.1 7 2026-09-18 -CPD-17706 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-17706 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16-,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-18 -CPD-17706 InChIKey OJSLFVXSYWEYPC-JKDSQNFWSA-K Marvin 26.1 7 2026-09-18 -CPD-17707 SMILE O[C@@H]1OC([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17707 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17707 InChIKey LLVVMXFNKAHVEZ-SJJWUPISSA-L Marvin 26.1 7 2026-09-18 -CPD-17708 SMILE O[C@@H]1O[C@@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17708 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8-,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17708 InChIKey LLVVMXFNKAHVEZ-RFLUTDSNSA-L Marvin 26.1 7 2026-09-18 -CPD-17709 SMILE O[C@@H]1O[C@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17709 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-17709 InChIKey LLVVMXFNKAHVEZ-XSQSUDTOSA-L Marvin 26.1 7 2026-09-18 -CPD-1771 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-1771 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-1771 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-17711 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C52H76N7O16 -5 Marvin 26.1 7 2026-09-18 -CPD-17711 InChI InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/p-5/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O16 -5 Marvin 26.1 7 2026-09-18 -CPD-17711 InChIKey FAUOJMHVEYMQQG-HVYQDZECSA-I Marvin 26.1 7 2026-09-18 -CPD-17712 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-17712 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-17712 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17713 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17713 InChI InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17713 InChIKey GSYQGRODWXMUOO-GYBHJADLSA-K Marvin 26.1 7 2026-09-18 -CPD-17714 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17714 InChI InChI=1S/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-18 -CPD-17714 InChIKey ZUXXVUFLLSQMNG-GYBHJADLSA-K Marvin 26.1 7 2026-09-18 -CPD-1772 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-18 -CPD-1772 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-18 -CPD-1772 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-17722 SMILE C[C@H]1C[NH2+][C@@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17722 InChI InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17722 InChIKey KKJQZEWNZXRJFG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 -CPD-17723 SMILE C[C@@H](CO)C[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17723 InChI InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17723 InChIKey SDCAQJCTUOFAKD-UHNVWZDZSA-N Marvin 26.1 7 2026-09-18 -CPD-17724 SMILE C[C@H](C[C@H]([NH3+])C([O-])=O)C(O)O C6H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17724 InChI InChI=1S/C6H13NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4+/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17724 InChIKey XUCOLQITPSNBGF-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -CPD-17725 SMILE C[C@@H]1C[C@H](N=C1)C([O-])=O C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-17725 InChI InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/p-1/t4-,5+/m1/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-17725 InChIKey GSYWFASSLUGNSS-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 -CPD-17726 SMILE Oc1ccc(CC(O)(CC([O-])=O)C([O-])=O)cc1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17726 InChI InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17726 InChIKey XLGKDRSWPCQYAB-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -CPD-17727 SMILE O[C@H]([C@H](Cc1ccc(O)cc1)C([O-])=O)C([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17727 InChI InChI=1S/C11H12O6/c12-7-3-1-6(2-4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9,12-13H,5H2,(H,14,15)(H,16,17)/p-2/t8-,9+/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17727 InChIKey HEBRDBXKSZUFPH-DTWKUNHWSA-L Marvin 26.1 7 2026-09-18 -CPD-17728 SMILE Oc1ccc(CCC(=O)C([O-])=O)cc1 C10H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17728 InChI InChI=1S/C10H10O4/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,11H,3,6H2,(H,13,14)/p-1 C10H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17728 InChIKey OZEGCCCPLQVTEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17729 SMILE [NH3+][C@@H](CCc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17729 InChI InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17729 InChIKey LOOZZTFGSTZNRX-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-17730 SMILE [NH3+][C@@H]([C@@H](O)Cc1ccc(O)cc1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17730 InChI InChI=1S/C10H13NO4/c11-9(10(14)15)8(13)5-6-1-3-7(12)4-2-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)/t8-,9-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-18 -CPD-17730 InChIKey IRLFMJGPFKJRHJ-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -CPD-17731 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H44N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-17731 InChI InChI=1S/C28H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h6-7,9-10,19-21,24-25,28,35-36H,2-5,8,11-18H2,1H3,(H,37,38)(H2,29,30,31)/b7-6-,10-9-/t21-,24-,25-,28-/m1/s1 C28H44N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-17731 InChIKey QVDHMNHQFWWZID-XXLPZNOGSA-N Marvin 26.1 7 2026-09-18 -CPD-17732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -CPD-17733 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N5O10PS 1 Marvin 26.1 7 2026-09-18 -CPD-17734 SMILE CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C49H67N7O17 -4 Marvin 26.1 7 2026-09-18 -CPD-17734 InChI InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/p-4/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1 C49H67N7O17 -4 Marvin 26.1 7 2026-09-18 -CPD-17734 InChIKey ZKZKCEAHVFVZDJ-MTUMARHDSA-J Marvin 26.1 7 2026-09-18 -CPD-17735 SMILE CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C58H69N7O17 -4 Marvin 26.1 7 2026-09-18 -CPD-17735 InChI InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/p-4/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 C58H69N7O17 -4 Marvin 26.1 7 2026-09-18 -CPD-17735 InChIKey JHVAMHSQVVQIOT-MFAJLEFUSA-J Marvin 26.1 7 2026-09-18 -CPD-17736 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](NCC[NH3+])N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC[NH3+] C52H85N10O15 -3 Marvin 26.1 7 2026-09-18 -CPD-17736 InChI InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/p-3/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 C52H85N10O15 -3 Marvin 26.1 7 2026-09-18 -CPD-17736 InChIKey JYIKNQVWKBUSNH-WVDDFWQHSA-K Marvin 26.1 7 2026-09-18 -CPD-17737 SMILE CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9O23S -6 Marvin 26.1 7 2026-09-18 -CPD-17737 InChI InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 C56H65N9O23S -6 Marvin 26.1 7 2026-09-18 -CPD-17737 InChIKey PIEUQSKUWLMALL-YABMTYFHSA-H Marvin 26.1 7 2026-09-18 -CPD-17738 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C51H76N8O17 -6 Marvin 26.1 7 2026-09-18 -CPD-17738 InChI InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/p-6/t25-,26+,27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 C51H76N8O17 -6 Marvin 26.1 7 2026-09-18 -CPD-17738 InChIKey DFQUSLQYURJBIT-KGPSKUFKSA-H Marvin 26.1 7 2026-09-18 -CPD-17739 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1CCCN=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O13 -5 Marvin 26.1 7 2026-09-18 -CPD-17739 InChI InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/p-5/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1 C52H76N7O13 -5 Marvin 26.1 7 2026-09-18 -CPD-17739 InChIKey AWKGNDBMYLFLDS-ORVOSXBPSA-I Marvin 26.1 7 2026-09-18 -CPD-1774 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-1774 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-1774 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-17740 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O15 -5 Marvin 26.1 7 2026-09-18 -CPD-17740 InChI InChI=1S/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,48,60-65,67,70H,5-8,11,14-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)/p-5/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38+,39+,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O15 -5 Marvin 26.1 7 2026-09-18 -CPD-17740 InChIKey NZZDHXBKVFENNY-YBPCKFEPSA-I Marvin 26.1 7 2026-09-18 -CPD-17741 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H74N6O12PS 1 Marvin 26.1 7 2026-09-18 -CPD-17742 SMILE O[C@@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17742 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17742 InChIKey PMMYEEVYMWASQN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 -CPD-17743 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H81N7O14PS 1 Marvin 26.1 7 2026-09-18 -CPD-17744 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H92N8O17PS 1 Marvin 26.1 7 2026-09-18 -CPD-17745 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-18 -CPD-17745 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-18 -CPD-17745 InChIKey LBSDDQJYJWODJH-NVOLGBCMSA-L Marvin 26.1 7 2026-09-18 -CPD-17746 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H99N9O19PS 1 Marvin 26.1 7 2026-09-18 -CPD-17747 SMILE C[C@H]1C[NH2+][C@@H]([C@H]1O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17747 InChI InChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17747 InChIKey COHFSKKGVFGDFH-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 -CPD-17748 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-18 -CPD-17748 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-18 -CPD-17748 InChIKey LBSDDQJYJWODJH-HUWNUUACSA-L Marvin 26.1 7 2026-09-18 -CPD-17749 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C11H19O12S -1 Marvin 26.1 7 2026-09-18 -CPD-17749 InChI InChI=1S/C11H20O12S/c1-3-8(22-11-6(14)5(13)4(12)2-20-11)9(23-24(17,18)19)7(15)10(16)21-3/h3-16H,2H2,1H3,(H,17,18,19)/p-1/t3-,4+,5-,6+,7+,8-,9-,10?,11-/m0/s1 C11H19O12S -1 Marvin 26.1 7 2026-09-18 -CPD-17749 InChIKey XHUMMILEZMVFRA-LTNZHTCXSA-M Marvin 26.1 7 2026-09-18 -CPD-17750 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](C)[C@H](O)[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H108N10O21PS 1 Marvin 26.1 7 2026-09-18 -CPD-17751 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H16O13S -2 Marvin 26.1 7 2026-09-18 -CPD-17751 InChI InChI=1S/C12H18O13S/c1-3-8(9(25-26(19,20)21)7(15)11(18)22-3)24-12-6(14)4(13)2-5(23-12)10(16)17/h2-4,6-9,11-15,18H,1H3,(H,16,17)(H,19,20,21)/p-2/t3-,4-,6+,7+,8-,9-,11?,12-/m0/s1 C12H16O13S -2 Marvin 26.1 7 2026-09-18 -CPD-17751 InChIKey YOCWOYORQFBFGS-OUQSQDBLSA-L Marvin 26.1 7 2026-09-18 -CPD-17752 SMILE [O-][N+](=O)c1ccc2oncc2c1 C7H4N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-17752 InChI InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H C7H4N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-17752 InChIKey TWOYWCWKYDYTIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17753 SMILE [O-]c1ccc(cc1C#N)[N+]([O-])=O C7H3N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17753 InChI InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1 C7H3N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17753 InChIKey MPQNPFJBRPRBFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17755 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-17755 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-10(20)11(7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-17755 InChIKey URUDPLVSVSVLMS-SQXQUMBFSA-L Marvin 26.1 7 2026-09-18 -CPD-17756 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-17756 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-17756 InChIKey SWAAHAFLSKFYKD-SQXQUMBFSA-K Marvin 26.1 7 2026-09-18 -CPD-17757 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-17757 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-18 -CPD-17757 InChIKey BUJZTFINDCQRGP-ZDLRKIOHSA-K Marvin 26.1 7 2026-09-18 -CPD-17759 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2c(O)c1C C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17759 InChI InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1 C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17759 InChIKey RUQAFCODKUVPLP-OKXKTURISA-K Marvin 26.1 7 2026-09-18 -CPD-1776 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1776 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1776 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-17760 SMILE O.O.[SeH-].[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H24MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-18 -CPD-17760 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-3/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H24MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-18 -CPD-17760 InChIKey HBTFWEJFBKHUKK-MQPNXHJTSA-K Marvin 26.1 7 2026-09-18 -CPD-17761 SMILE CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O C18H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-17761 InChI InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3 C18H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-17761 InChIKey APNQQQRDLMWNLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17762 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-17762 InChI InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 C43H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-17762 InChIKey ISDBCJSGCHUHFI-UMZPFTBHSA-N Marvin 26.1 7 2026-09-18 -CPD-17763 SMILE C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1 C86H172O6 0 Marvin 26.1 7 2026-09-18 -CPD-17763 InChI InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3 C86H172O6 0 Marvin 26.1 7 2026-09-18 -CPD-17763 InChIKey VMHUDYKDOMRJOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17764 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17764 InChI InChI=1S/C46H80O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-47H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-3/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H77O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17764 InChIKey WUTGTEBDFLXELE-FJPWGQKQSA-K Marvin 26.1 7 2026-09-18 -CPD-17766 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O8P -1 Marvin 26.1 7 2026-09-18 -CPD-17766 InChI 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O[C@@H]1CO[C@@]2(O)C[C@@]34[C@H]5c6c(O[C@@]5(O)C(O)(O)C(O)(O)[C@H]3O[C@@H]12)c(O)c(O)cc6C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]1[C@@H]2OC4=O C46H37O32 -1 Marvin 26.1 7 2026-09-18 -CPD-17771 InChI InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/p-1/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 C46H37O32 -1 Marvin 26.1 7 2026-09-18 -CPD-17771 InChIKey VISRMSOIXCRLBK-KEUKPHDASA-M Marvin 26.1 7 2026-09-18 -CPD-17772 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-18 -CPD-17772 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-18 -CPD-17772 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-18 -CPD-17774 SMILE Oc1cc(C([O-])=O)c(c(O)c1O)-c1c(O)c(O)c(O)cc1C([O-])=O C14H8O10 -2 Marvin 26.1 7 2026-09-18 -CPD-17774 InChI InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)/p-2 C14H8O10 -2 Marvin 26.1 7 2026-09-18 -CPD-17774 InChIKey MFTSECOLKFLUSD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-17775 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@@H]([NH3+])C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C34H48N7O15 -3 Marvin 26.1 7 2026-09-18 -CPD-17775 InChI InChI=1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p-3/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 C34H48N7O15 -3 Marvin 26.1 7 2026-09-18 -CPD-17775 InChIKey BLKJKIJFNJAQIZ-UMDMRRTDSA-K Marvin 26.1 7 2026-09-18 -CPD-17776 SMILE O[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)c3-c4c(O)c([O-])c(O)cc4C(=O)O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]2OC(=O)c13 C41H25O26 -1 Marvin 26.1 7 2026-09-18 -CPD-17776 InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/p-1/t11-,31-,34-,35+,36+/m1/s1 C41H25O26 -1 Marvin 26.1 7 2026-09-18 -CPD-17776 InChIKey UDYKDZHZAKSYCO-JLQXGYSZSA-M Marvin 26.1 7 2026-09-18 -CPD-17777 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@@H]12 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -CPD-17777 InChI InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/p-1/t19-,33-,34+,35-,41+/m1/s1 C41H27O26 -1 Marvin 26.1 7 2026-09-18 -CPD-17777 InChIKey SWRFKGRMQVLMKA-JIZJWZDPSA-M Marvin 26.1 7 2026-09-18 -CPD-17778 SMILE 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OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-18 -CPD-17779 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-18 -CPD-17779 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-18 -CPD-17780 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c(O)cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H30O30 -2 Marvin 26.1 7 2026-09-18 -CPD-17780 InChI 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InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h4-7,22-24,28-30,34,45-46H,8-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b5-4+,7-6+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17803 InChIKey NJQXLXFLYUSGAZ-NEWXNNIYSA-I Marvin 26.1 7 2026-09-18 -CPD-17804 SMILE CC\C=C\C=C/CCCCCCCCOC(C)=O C16H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-17804 InChI InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-7H,3,8-15H2,1-2H3/b5-4+,7-6- C16H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-17804 InChIKey RFEQLTBBKNKGGJ-DEQVHDEQSA-N Marvin 26.1 7 2026-09-18 -CPD-17805 SMILE CC\C=C\C=C/CCCCCCCCO C14H26O 0 Marvin 26.1 7 2026-09-18 -CPD-17805 InChI InChI=1S/C14H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-6,15H,2,7-14H2,1H3/b4-3+,6-5- C14H26O 0 Marvin 26.1 7 2026-09-18 -CPD-17805 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2026-09-18 -CPD-17813 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17813 InChIKey AMSSMXHTRODKSM-FYYFNCOUSA-I Marvin 26.1 7 2026-09-18 -CPD-17814 SMILE CCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17814 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-26,30-32,36,45,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17814 InChIKey SHGDVNGLFXVIAK-BFVORPHASA-I Marvin 26.1 7 2026-09-18 -CPD-17815 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17815 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-17815 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-18 -CPD-17818 SMILE CCCCCCCCCCCCCCOC(C)=O C16H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-17818 InChI InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3 C16H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-17818 InChIKey IOUUIFSIQMVYKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1782 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-1782 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-1782 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17820 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17820 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17820 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-18 -CPD-17821 SMILE C[C@@H](O)[C@@H](O)[C@@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-17821 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-17821 InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-18 -CPD-17822 SMILE C[C@@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-17822 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-17822 InChIKey FDWRIIDFYSUTDP-FSIIMWSLSA-N Marvin 26.1 7 2026-09-18 -CPD-17823 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(C)=O)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)C(=O)C2=C([O-])OC3(C=C(C[C@H](O)[C@H]3\C=C1/C)C=O)C2=O C67H94N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-17823 InChI InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/p-2/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H94N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-17823 InChIKey KAJYHKRSEVHEGX-HCQSHQBASA-L Marvin 26.1 7 2026-09-18 -CPD-17824 SMILE CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3\C(C)=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](N=C([O-])OC)[C@@H](C)O5)[N+]([O-])=O)\C(C)=C\[C@@H]5C=C(CO)[C@H](C)CC55OC([O-])=C(C5=O)C(=O)[C@@]43C)O[C@@H](C)[C@@H]2O)O[C@H]1C C67H98N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-17824 InChI InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,77H,18-19,22-28H2,1-14H3,(H,68,78)/p-2/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H98N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-17824 InChIKey HWLALZIEGGFXKV-DLIYIRNRSA-L Marvin 26.1 7 2026-09-18 -CPD-17825 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17825 InChI InChI=1S/C65H109O4P/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-69-70(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H2,66,67,68)/p-2/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17825 InChIKey URHGJBAZXJTQEQ-RNQKJOTESA-L Marvin 26.1 7 2026-09-18 -CPD-17826 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17826 InChI InChI=1S/C60H101O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17826 InChIKey WNNPQUVAIXAYLP-WJMBIAOQSA-L Marvin 26.1 7 2026-09-18 -CPD-17827 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17827 InChI InChI=1S/C55H93O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17827 InChIKey RDAJYGWFCSPYQE-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 -CPD-17828 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17828 InChI InChI=1S/C105H173O4P/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-109-110(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H2,106,107,108)/p-2/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17828 InChIKey SOVXJRFIVXWEMN-INRZVYOCSA-L Marvin 26.1 7 2026-09-18 -CPD-17829 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17829 InChI InChI=1S/C100H165O4P/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-104-105(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H2,101,102,103)/p-2/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17829 InChIKey ANYZAZFGBISMDO-MUXRWCLXSA-L Marvin 26.1 7 2026-09-18 -CPD-17830 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17830 InChI InChI=1S/C95H157O4P/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-99-100(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H2,96,97,98)/p-2/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17830 InChIKey CARWNZMMHHJJQO-JLBBURDMSA-L Marvin 26.1 7 2026-09-18 -CPD-17831 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17831 InChI InChI=1S/C90H149O4P/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-94-95(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H2,91,92,93)/p-2/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17831 InChIKey ARQBBJRACAMIIX-DNHVWNSXSA-L Marvin 26.1 7 2026-09-18 -CPD-17832 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17832 InChI InChI=1S/C85H141O4P/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-89-90(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H2,86,87,88)/p-2/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17832 InChIKey FTQRNMYPYFLADB-UJTSAFTQSA-L Marvin 26.1 7 2026-09-18 -CPD-17833 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17833 InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17833 InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-18 -CPD-17834 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17834 InChI InChI=1S/C75H125O4P/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-79-80(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H2,76,77,78)/p-2/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17834 InChIKey PIXKESXHOZRUOX-QETGZKJGSA-L Marvin 26.1 7 2026-09-18 -CPD-17835 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H172O 0 Marvin 26.1 7 2026-09-18 -CPD-17835 InChI InChI=1S/C105H172O/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-106/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105-106H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H172O 0 Marvin 26.1 7 2026-09-18 -CPD-17835 InChIKey DDXDDOIRCRPFSR-INRZVYOCSA-N Marvin 26.1 7 2026-09-18 -CPD-17836 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H164O 0 Marvin 26.1 7 2026-09-18 -CPD-17836 InChI InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H164O 0 Marvin 26.1 7 2026-09-18 -CPD-17836 InChIKey KEVPZUBEAUSPNJ-MUXRWCLXSA-N Marvin 26.1 7 2026-09-18 -CPD-17837 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H156O 0 Marvin 26.1 7 2026-09-18 -CPD-17837 InChI InChI=1S/C95H156O/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-96/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95-96H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H156O 0 Marvin 26.1 7 2026-09-18 -CPD-17837 InChIKey OTRSDHXDHPEZNS-JLBBURDMSA-N Marvin 26.1 7 2026-09-18 -CPD-17838 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H148O 0 Marvin 26.1 7 2026-09-18 -CPD-17838 InChI InChI=1S/C90H148O/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-91/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90-91H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H148O 0 Marvin 26.1 7 2026-09-18 -CPD-17838 InChIKey WKJSZJBJNUWXFX-DNHVWNSXSA-N Marvin 26.1 7 2026-09-18 -CPD-17839 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H140O 0 Marvin 26.1 7 2026-09-18 -CPD-17839 InChI InChI=1S/C85H140O/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-86/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85-86H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H140O 0 Marvin 26.1 7 2026-09-18 -CPD-17839 InChIKey JHHNQEWLIKGELH-UJTSAFTQSA-N Marvin 26.1 7 2026-09-18 -CPD-17840 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 -CPD-17840 InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-18 -CPD-17840 InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-18 -CPD-17841 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H124O 0 Marvin 26.1 7 2026-09-18 -CPD-17841 InChI InChI=1S/C75H124O/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-76/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75-76H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H124O 0 Marvin 26.1 7 2026-09-18 -CPD-17841 InChIKey XVWQZJPYRRHMSE-QETGZKJGSA-N Marvin 26.1 7 2026-09-18 -CPD-17842 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H116O 0 Marvin 26.1 7 2026-09-18 -CPD-17842 InChI InChI=1S/C70H116O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,70-71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H116O 0 Marvin 26.1 7 2026-09-18 -CPD-17842 InChIKey NKAJBDXOOVPGPY-YEPMOUTASA-N Marvin 26.1 7 2026-09-18 -CPD-17843 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H108O 0 Marvin 26.1 7 2026-09-18 -CPD-17843 InChI InChI=1S/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H108O 0 Marvin 26.1 7 2026-09-18 -CPD-17843 InChIKey OFJXGJSGCOZLHK-RNQKJOTESA-N Marvin 26.1 7 2026-09-18 -CPD-17844 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H100O 0 Marvin 26.1 7 2026-09-18 -CPD-17844 InChI InChI=1S/C60H100O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,60-61H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H100O 0 Marvin 26.1 7 2026-09-18 -CPD-17844 InChIKey RNLNNUIEJWPQEC-WJMBIAOQSA-N Marvin 26.1 7 2026-09-18 -CPD-17845 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-18 -CPD-17845 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H92O 0 Marvin 26.1 7 2026-09-18 -CPD-17845 InChIKey BNAIICFZMLQZKW-LSTWDCEHSA-N Marvin 26.1 7 2026-09-18 -CPD-17846 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17846 InChI InChI=1S/C105H174O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H,109,110)(H2,106,107,108)/p-3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17846 InChIKey XRKQYVDIQOIKRS-INRZVYOCSA-K Marvin 26.1 7 2026-09-18 -CPD-17847 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17847 InChI InChI=1S/C100H166O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H,104,105)(H2,101,102,103)/p-3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17847 InChIKey QQXIZBNULDQRRT-MUXRWCLXSA-K Marvin 26.1 7 2026-09-18 -CPD-17848 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17848 InChI InChI=1S/C95H158O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H,99,100)(H2,96,97,98)/p-3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17848 InChIKey PLZIFRPVMUGVSY-JLBBURDMSA-K Marvin 26.1 7 2026-09-18 -CPD-17849 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17849 InChI InChI=1S/C90H150O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H,94,95)(H2,91,92,93)/p-3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17849 InChIKey MXJGJGMXCFNVGK-DNHVWNSXSA-K Marvin 26.1 7 2026-09-18 -CPD-17850 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17850 InChI InChI=1S/C85H142O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H,89,90)(H2,86,87,88)/p-3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17850 InChIKey JYWPCELKUAPNCE-UJTSAFTQSA-K Marvin 26.1 7 2026-09-18 -CPD-17851 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17851 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17851 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 -CPD-17852 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17852 InChI InChI=1S/C75H126O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H,79,80)(H2,76,77,78)/p-3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17852 InChIKey SMDYLDFBSGFIAW-QETGZKJGSA-K Marvin 26.1 7 2026-09-18 -CPD-17853 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17853 InChI InChI=1S/C70H118O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,70H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H115O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17853 InChIKey ZDTVCNQMEVXVDI-YEPMOUTASA-K Marvin 26.1 7 2026-09-18 -CPD-17854 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17854 InChI InChI=1S/C65H110O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17854 InChIKey WNYCFXWYKOQIJE-RNQKJOTESA-K Marvin 26.1 7 2026-09-18 -CPD-17855 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17855 InChI InChI=1S/C60H102O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17855 InChIKey XNIMVUDIFPVMMK-WJMBIAOQSA-K Marvin 26.1 7 2026-09-18 -CPD-17856 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17856 InChI InChI=1S/C55H94O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-17856 InChIKey NYYGJYIZFTVADG-LSTWDCEHSA-K Marvin 26.1 7 2026-09-18 -CPD-17858 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17858 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 -CPD-17858 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 -CPD-17859 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-17859 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-17859 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 -CPD-1786 SMILE [O-]C(=O)Cc1ccc(Cl)cc1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-1786 InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-1786 InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17860 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 -CPD-17860 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 -CPD-17860 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-18 -CPD-17862 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C85H132N5O23P -8 Marvin 26.1 7 2026-09-18 -CPD-17862 InChI InChI=1S/C85H140N5O23P/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-107-114(105,106)113-85-72(89-66(17)96)76(73(97)67(50-91)108-85)109-83-70(87-64(15)94)69(86-63(14)93)77(79(112-83)82(103)104)110-84-71(88-65(16)95)74(98)75(99)78(111-84)80(100)90-68(62(13)92)81(101)102/h30,32,34,36,38,40,42,44,46,51,61-62,67-79,83-85,91-92,97-99H,18-29,31,33,35,37,39,41,43,45,47-50H2,1-17H3,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,100)(H,101,102)(H,103,104)(H,105,106)/p-8/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61?,62-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78+,79+,83-,84-,85-/m1/s1 C85H132N5O23P -8 Marvin 26.1 7 2026-09-18 -CPD-17862 InChIKey JOLCRYASIXNYAW-KKCXFMQFSA-F Marvin 26.1 7 2026-09-18 -CPD-17863 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C18H21N6O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-17863 InChI InChI=1S/C18H26N6O17P2/c1-4(25)21-6-9(27)10(28)12(16(31)32)39-17(6)40-43(35,36)41-42(33,34)37-2-5-8(26)11(29)15(38-5)24-3-20-7-13(24)22-18(19)23-14(7)30/h3,5-6,8-12,15,17,26-29H,2H2,1H3,(H7,19,21,22,23,25,30,31,32,33,34,35,36)/p-5/t5-,6+,8-,9-,10+,11-,12+,15-,17-/m1/s1 C18H21N6O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-17863 InChIKey XURMFZPWICNRSW-LFYUWAPISA-I Marvin 26.1 7 2026-09-18 -CPD-17864 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C81H126N4O21P -7 Marvin 26.1 7 2026-09-18 -CPD-17864 InChI InChI=1S/C81H133N4O21P/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-100-107(98,99)106-81-69(85-64(16)90)73(70(91)65(49-86)101-81)102-79-67(83-62(14)88)66(82-61(13)87)74(76(105-79)78(96)97)103-80-68(84-63(15)89)71(92)72(93)75(104-80)77(94)95/h29,31,33,35,37,39,41,43,45,50,60,65-76,79-81,86,91-93H,17-28,30,32,34,36,38,40,42,44,46-49H2,1-16H3,(H,82,87)(H,83,88)(H,84,89)(H,85,90)(H,94,95)(H,96,97)(H,98,99)/p-7/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,79-,80-,81-/m1/s1 C81H126N4O21P -7 Marvin 26.1 7 2026-09-18 -CPD-17864 InChIKey YBSLOMKGQBVSPX-GGGIQCTQSA-G Marvin 26.1 7 2026-09-18 -CPD-17866 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 -CPD-17866 InChI InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-18 -CPD-17866 InChIKey QUBUTNSZZFICHL-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 -CPD-17867 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O)C([O-])=O C30H40N5O20 -7 Marvin 26.1 7 2026-09-18 -CPD-17867 InChI InChI=1S/C30H47N5O20/c1-7(37)13(26(46)47)35-25(45)23-20(44)19(43)16(33-10(4)40)30(54-23)53-22-14(31-8(2)38)15(32-9(3)39)29(55-24(22)27(48)49)52-21-17(34-11(5)41)28(50)51-12(6-36)18(21)42/h7,12-24,28-30,36-37,42-44,50H,6H2,1-5H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,45)(H,46,47)(H,48,49)/p-7/t7-,12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,28+,29-,30-/m1/s1 C30H40N5O20 -7 Marvin 26.1 7 2026-09-18 -CPD-17867 InChIKey WYPXVILAGFNHCL-GHNRJUNNSA-G Marvin 26.1 7 2026-09-18 -CPD-17868 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C C30H30NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17868 InChI InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/p-1/t23-,28-,29-,30+/m0/s1 C30H30NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17868 InChIKey SUWQGLGDFGHZNH-WBWZXODPSA-M Marvin 26.1 7 2026-09-18 -CPD-17869 SMILE C[C@H](OC(C)=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C27H26N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-17869 InChI InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1 C27H26N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-17869 InChIKey NWBIHDXUFYUNGB-LROXJONJSA-N Marvin 26.1 7 2026-09-18 -CPD-17870 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=N C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17870 InChI InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD-17870 InChIKey KRWKKOAUSKOTIG-DVVLENMVSA-H Marvin 26.1 7 2026-09-18 -CPD-17871 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c(C\C=C(/C)CCC=C(C)C)c2c1 C30H32NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17871 InChI InChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32-35,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1 C30H32NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17871 InChIKey KQHILJSZLCTZEG-BJTDMJNKSA-M Marvin 26.1 7 2026-09-18 -CPD-17872 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)Cc3cc2c1 C20H16NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-17872 InChI InChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22-24,28-29H,5-6H2,1H3,(H2,21,27)/p-1/t19-,20+/m1/s1 C20H16NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-17872 InChIKey GGZDRHOURJKTDH-UXHICEINSA-M Marvin 26.1 7 2026-09-18 -CPD-17873 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C19H14NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-17873 InChI InChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-24,28-29H,4-5H2,(H2,20,27)/p-1/t18-,19+/m1/s1 C19H14NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-17873 InChIKey HVDQGXCRCGWKFN-MOPGFXCFSA-M Marvin 26.1 7 2026-09-18 -CPD-17874 SMILE O[C@H]1c2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@]2(O)C(=O)C(C(O)=N)=C([O-])C[C@]12O C19H14NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17874 InChI InChI=1S/C19H15NO10/c20-17(28)12-9(23)4-18(29)14(25)7-2-5-1-6(21)3-8(22)10(5)13(24)11(7)15(26)19(18,30)16(12)27/h1-3,14,21-25,29-30H,4H2,(H2,20,28)/p-1/t14-,18-,19-/m0/s1 C19H14NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17874 InChIKey GWHRBAIGKOKTRD-JVPBZIDWSA-M Marvin 26.1 7 2026-09-18 -CPD-17875 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3cc2c1 C20H16NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17875 InChI InChI=1S/C20H17NO10/c1-31-7-2-6-3-8-12(14(24)11(6)9(22)4-7)16(26)20(30)17(27)13(18(21)28)10(23)5-19(20,29)15(8)25/h2-4,15,22-25,29-30H,5H2,1H3,(H2,21,28)/p-1/t15-,19-,20-/m0/s1 C20H16NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-17875 InChIKey VAJSPRHHGMWTDK-YSSFQJQWSA-M Marvin 26.1 7 2026-09-18 -CPD-17876 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2C1=O C19H14NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-17876 InChI InChI=1S/C19H15NO8/c20-18(27)13-10(23)5-19(28)4-7-1-6-2-8(21)3-9(22)11(6)15(24)12(7)16(25)14(19)17(13)26/h1-3,14,21-24,28H,4-5H2,(H2,20,27)/p-1/t14?,19-/m1/s1 C19H14NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-17876 InChIKey AXSNNFSQKXGTIH-JANGERMGSA-M Marvin 26.1 7 2026-09-18 -CPD-17877 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(=O)c2c(O)c3c(O)cc(O)cc3cc2C[C@@]1(O)CC(=O)CC(N)=O C33H41N4O16PS 0 Marvin 26.1 7 2026-09-18 -CPD-17878 SMILE OCc1cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c(O)c1O C15H10O8 0 Marvin 26.1 7 2026-09-18 -CPD-17878 InChI InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2 C15H10O8 0 Marvin 26.1 7 2026-09-18 -CPD-17878 InChIKey DLOLMYKOOZLTPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17879 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-17879 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-18 -CPD-17879 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17880 SMILE CC(C)([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17880 InChI InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17880 InChIKey FUOOLUPWFVMBKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17881 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C=Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17881 InChI InChI=1S/C21H18N4O3/c1-12-18-24-15-8-4-2-6-13(15)20(27)25(18)17(19(26)23-12)10-21(28)11-22-16-9-5-3-7-14(16)21/h2-9,11-12,17,28H,10H2,1H3,(H,23,26)/p-1/t12-,17+,21+/m0/s1 C21H17N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-17881 InChIKey RVQNOOJOTDDOBU-LKNMKHRSSA-M Marvin 26.1 7 2026-09-18 -CPD-17882 SMILE CC(C)([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -CPD-17883 SMILE C[C@@H]1NC(=O)[C@@H](C[C@@]2(O)[C@H](NC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C39H51N8O12PS 0 Marvin 26.1 7 2026-09-18 -CPD-17884 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)[C@@H]3NC(C)(C)C(=O)N3c3ccccc23)N2C(=O)c3ccccc3N=C12 C25H24N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17884 InChI InChI=1S/C25H25N5O4/c1-13-19-27-16-10-6-4-8-14(16)21(32)29(19)18(20(31)26-13)12-25(34)15-9-5-7-11-17(15)30-22(25)28-24(2,3)23(30)33/h4-11,13,18,22,28,34H,12H2,1-3H3,(H,26,31)/p-1/t13-,18+,22+,25-/m0/s1 C25H24N5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-17884 InChIKey SFAUEGNHSUJWPX-VVUIHYNVSA-M Marvin 26.1 7 2026-09-18 -CPD-17885 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@H](C[C@@]1(O)[C@@H]2NC(C)(C)C(=O)N2c2ccccc12)C([O-])=O C25H23N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17885 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18(21(32)33)12-25(35)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)34/h4-11,18,22,27,35H,12H2,1-3H3,(H,32,33)/p-1/t18-,22-,25+/m1/s1 C25H23N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17885 InChIKey GGEONVRSCZGERO-KPCPBYSCSA-M Marvin 26.1 7 2026-09-18 -CPD-17886 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1NC(C)(C)C(=O)N1c1ccccc21 C25H22N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-17886 InChI InChI=1S/C25H22N4O5/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18-12-25(34-21(18)32)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)33/h4-11,18,22,27H,12H2,1-3H3/t18-,22-,25+/m1/s1 C25H22N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-17886 InChIKey BJECLNQPLFRMKX-KPCPBYSCSA-N Marvin 26.1 7 2026-09-18 -CPD-17887 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H22N4O6 0 Marvin 26.1 7 2026-09-18 -CPD-17887 InChI InChI=1S/C25H22N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,18,22,34H,12H2,1-3H3/t18-,22+,25+/m1/s1 C25H22N4O6 0 Marvin 26.1 7 2026-09-18 -CPD-17887 InChIKey QLMUATZHXYBJMO-MOADCYBESA-N Marvin 26.1 7 2026-09-18 -CPD-17888 SMILE C[C@H](O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H24N4O6 0 Marvin 26.1 7 2026-09-18 -CPD-17888 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,13,18,22,30,34H,12H2,1-3H3/t13-,18+,22-,25-/m0/s1 C25H24N4O6 0 Marvin 26.1 7 2026-09-18 -CPD-17888 InChIKey ONUMRICZJQKTGF-INNWXOGQSA-N Marvin 26.1 7 2026-09-18 -CPD-17889 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@H](OP([O-])(=O)OCCC(C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCCC(C)C)[C@H](O)[C@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C80H127O27P -4 Marvin 26.1 7 2026-09-18 -CPD-17889 InChI 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InChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H15O10S -1 Marvin 26.1 7 2026-09-18 -CPD-17933 InChIKey QIDXYXWDZKLVBN-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-18 -CPD-17934 SMILE CN1C(=O)C(N=C(C)[O-])=C2SSC=C12 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17934 InChI InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)/p-1 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17934 InChIKey MHMRAFONCSQAIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17935 SMILE CC(C)C([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17935 InChI InChI=1S/C10H12N2O2S2/c1-5(2)9(13)11-7-8-6(4-15-16-8)12(3)10(7)14/h4-5H,1-3H3,(H,11,13)/p-1 C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17935 InChIKey VLMKNUITTLTJAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17936 SMILE CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17936 InChI 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0 Marvin 26.1 7 2026-09-18 -CPD-17939 InChIKey RQIPPEUKPSPCCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17940 SMILE CC([O-])=[NH+]c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17940 InChI InChI=1S/C7H6N2O2S2/c1-3(10)8-5-6-4(2-12-13-6)9-7(5)11/h2H,1H3,(H,8,10)(H,9,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17940 InChIKey HBUNPJGMNVQSBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17941 SMILE Oc1nc2cssc2c1[NH+]=C[O-] C6H4N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17941 InChI InChI=1S/C6H4N2O2S2/c9-2-7-4-5-3(1-11-12-5)8-6(4)10/h1-2H,(H,7,9)(H,8,10) C6H4N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17941 InChIKey GXEYRDFCNZTIHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17942 SMILE CCCCCC([O-])=[NH+]c1c(O)nc2cssc12 C11H14N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17942 InChI InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14) C11H14N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17942 InChIKey YBDAGRFUBLIKGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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-CPD-17946 SMILE CC(C)CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17946 InChI InChI=1S/C13H18N2O2S2/c1-8(2)5-4-6-10(16)14-11-12-9(7-18-19-12)15(3)13(11)17/h7-8H,4-6H2,1-3H3,(H,14,16)/p-1 C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17946 InChIKey KGJPNIILIDNCCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17947 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C126H196N13O46P2 -6 Marvin 26.1 7 2026-09-18 -CPD-17948 SMILE Nc1c(O)nc2cssc12 C5H4N2OS2 0 Marvin 26.1 7 2026-09-18 -CPD-17948 InChI InChI=1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8) C5H4N2OS2 0 Marvin 26.1 7 2026-09-18 -CPD-17948 InChIKey JSZVYHFPIFBAHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17949 SMILE CN(C=O)c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17949 InChI InChI=1S/C7H6N2O2S2/c1-9(3-10)5-6-4(2-12-13-6)8-7(5)11/h2-3H,1H3,(H,8,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17949 InChIKey BFQVDMXSAODADC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17950 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O10S2 0 Marvin 26.1 7 2026-09-18 -CPD-17950 InChI InChI=1S/C30H44N2O10S2/c1-15(24(36)28-26(38)25(37)18(13-41-28)12-20-27(42-20)16(2)17(3)33)11-22(35)40-10-8-6-4-5-7-9-21(34)32-23-29-19(14-43-44-29)31-30(23)39/h11,14,16-18,20,24-28,33,36-38H,4-10,12-13H2,1-3H3,(H,31,39)(H,32,34)/b15-11+/t16-,17-,18-,20?,24+,25+,26+,27?,28-/m0/s1 C30H44N2O10S2 0 Marvin 26.1 7 2026-09-18 -CPD-17950 InChIKey QNMQCZAYEPJTRQ-DHZFOLDYSA-N Marvin 26.1 7 2026-09-18 -CPD-17951 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=NC2=C3SS(=O)(=O)C=C3N=C2[O-])[C@H](O)[C@@H]1O C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-18 -CPD-17951 InChI InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/p-2/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1 C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-18 -CPD-17951 InChIKey DVQBKROGZULVGL-XVYZEKPJSA-L Marvin 26.1 7 2026-09-18 -CPD-17952 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-17952 InChI InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1 C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-17952 InChIKey KYCIRSXXQPEBCI-UYGPANRWSA-N Marvin 26.1 7 2026-09-18 -CPD-17953 SMILE CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C31H46N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17953 InChI InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1 C31H46N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17953 InChIKey WJDAODOGPRMXNX-ZFNRTSIQSA-N Marvin 26.1 7 2026-09-18 -CPD-17954 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C32H48N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17954 InChI InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1 C32H48N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17954 InChIKey DIZXGLMCRBSVBM-WCCSBUKDSA-N Marvin 26.1 7 2026-09-18 -CPD-17955 SMILE C[C@H](\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O)C(C)=O C30H42N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17955 InChI InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1 C30H42N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-17955 InChIKey FALNLLBJTDMUIP-KJTKGZELSA-N Marvin 26.1 7 2026-09-18 -CPD-17956 SMILE CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)CC1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-17956 InChI InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+ C30H44N2O8S2 0 Marvin 26.1 7 2026-09-18 -CPD-17956 InChIKey FCMYPMGTCIMUMZ-DJKNXTBSSA-N Marvin 26.1 7 2026-09-18 -CPD-17957 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCCN2C1=O C34H47N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17957 InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,26-,27-,29+,30-/m0/s1 C34H47N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17957 InChIKey JWOGUUIOCYMBPV-LQJYRIKDSA-L Marvin 26.1 7 2026-09-18 -CPD-17958 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H40N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-17958 InChI InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/p-3/t26-,27-,28-,30+/m0/s1 C35H40N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-17958 InChIKey NTAHFSRRNUUVIN-VNDOHOEKSA-K Marvin 26.1 7 2026-09-18 -CPD-17959 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCCO)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H43N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17959 InChI InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/p-2/t27-,28-,29-,31+/m0/s1 C35H43N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17959 InChIKey FCBWXCCQWZSOPS-MGUFQOSJSA-L Marvin 26.1 7 2026-09-18 -CPD-17960 SMILE Oc1nc2cssc2c1[NH+]=C([O-])c1ccccc1 C12H8N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17960 InChI InChI=1S/C12H8N2O2S2/c15-11(7-4-2-1-3-5-7)14-9-10-8(6-17-18-10)13-12(9)16/h1-6H,(H,13,16)(H,14,15) C12H8N2O2S2 0 Marvin 26.1 7 2026-09-18 -CPD-17960 InChIKey LFCZGONOEIKIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-17961 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C34H38N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-17961 InChI InChI=1S/C34H41N5O7/c1-46-39-21-23(24-13-8-9-15-28(24)39)20-26-32(43)37-27(19-22-11-4-2-5-12-22)34(45)38-18-10-16-29(38)33(44)35-25(31(42)36-26)14-6-3-7-17-30(40)41/h2,4-5,8-9,11-13,15,21,25-27,29H,3,6-7,10,14,16-20H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,40,41)/p-3/t25-,26-,27-,29+/m0/s1 C34H38N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-17961 InChIKey GQKZQKVIFRYTQN-PFWSVGDOSA-K Marvin 26.1 7 2026-09-18 -CPD-17962 SMILE CCCCCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O5 -2 Marvin 26.1 7 2026-09-18 -CPD-17962 InChI InChI=1S/C34H51N5O5/c1-5-7-8-9-10-11-17-26-31(40)36-27(21-24-22-39(44-4)28-18-13-12-16-25(24)28)32(41)37-30(23(3)6-2)34(43)38-20-15-14-19-29(38)33(42)35-26/h12-13,16,18,22-23,26-27,29-30H,5-11,14-15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/p-2/t23?,26-,27-,29+,30-/m0/s1 C34H49N5O5 -2 Marvin 26.1 7 2026-09-18 -CPD-17962 InChIKey VEHCGISFDXGKBI-WXRZMPEBSA-L Marvin 26.1 7 2026-09-18 -CPD-17963 SMILE CN1C(=O)C(N=C([O-])C=C(C)C)=C2SSC=C12 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17963 InChI InChI=1S/C11H12N2O2S2/c1-6(2)4-8(14)12-9-10-7(5-16-17-10)13(3)11(9)15/h4-5H,1-3H3,(H,12,14)/p-1 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17963 InChIKey JFEBCAJATWCFMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-17964 SMILE C\C=C(/C)\C(\[O-])=N\C1=C2SSC=C2N(C)C1=O C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17964 InChI InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)/p-1/b6-4+ C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-17964 InChIKey PORQOSQSJUEYRC-GQCTYLIASA-M Marvin 26.1 7 2026-09-18 -CPD-17965 SMILE [NH3+][C@@H](CCCCCC([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17965 InChI InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17965 InChIKey YOFPFYYTUIARDI-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-17966 SMILE CCC(=O)CCCCC[C@H]([NH3+])C([O-])=O C10H19NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17966 InChI InChI=1S/C10H19NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h9H,2-7,11H2,1H3,(H,13,14)/t9-/m0/s1 C10H19NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17966 InChIKey OUGZJFOMQFQKAD-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-17968 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C89H141N6O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17969 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C91H144N7O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-17970 SMILE CC[C@@H](O)CCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17970 InChI InChI=1S/C34H51N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,24,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,24-,26+,27+,29-,30+/m1/s1 C34H49N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17970 InChIKey XSKZVBPNWYDMNT-QRDSNEAZSA-L Marvin 26.1 7 2026-09-18 -CPD-17971 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCN2C1=O C33H45N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17971 InChI InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/p-2/t21?,25-,26-,28+,29-/m0/s1 C33H45N5O6 -2 Marvin 26.1 7 2026-09-18 -CPD-17971 InChIKey HZWIJOWMGPTNRA-LAYXVCJNSA-L Marvin 26.1 7 2026-09-18 -CPD-17972 SMILE CC[C@@H](O)CCCCC[C@H]([NH3+])C([O-])=O C10H21NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17972 InChI InChI=1S/C10H21NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h8-9,12H,2-7,11H2,1H3,(H,13,14)/t8-,9+/m1/s1 C10H21NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17972 InChIKey ZIWHLYJGRCIXQX-BDAKNGLRSA-N Marvin 26.1 7 2026-09-18 -CPD-17973 SMILE COn1cc(C[C@H]([NH3+])C([O-])=O)c2ccccc12 C12H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-17973 InChI InChI=1S/C12H14N2O3/c1-17-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-17973 InChIKey ZZKJLERBXNLMTR-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -CPD-17974 SMILE [NH3+][C@@H](CCCCCCO)C([O-])=O C8H17NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17974 InChI InChI=1S/C8H17NO3/c9-7(8(11)12)5-3-1-2-4-6-10/h7,10H,1-6,9H2,(H,11,12)/t7-/m0/s1 C8H17NO3 0 Marvin 26.1 7 2026-09-18 -CPD-17974 InChIKey BXWIRZWJUWLKSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-17975 SMILE CCCCCCC(=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-17979 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-18 -CPD-17980 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17980 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17980 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 -CPD-17981 SMILE CCCCCCCC[C@H]([NH3+])C([O-])=O C10H21NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17981 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H21NO2 0 Marvin 26.1 7 2026-09-18 -CPD-17981 InChIKey JINGUCXQUOKWKH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-17982 SMILE CCC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1cn(OC)c2ccccc12)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H76N8O14PS 1 Marvin 26.1 7 2026-09-18 -CPD-17983 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]1CCCC[NH2+]1 C20H36N4O9PS 1 Marvin 26.1 7 2026-09-18 -CPD-17985 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N8O21 -2 Marvin 26.1 7 2026-09-18 -CPD-17986 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20 -2 Marvin 26.1 7 2026-09-18 -CPD-17987 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C34H51N6O19 -2 Marvin 26.1 7 2026-09-18 -CPD-17988 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C71H106N13O39 -4 Marvin 26.1 7 2026-09-18 -CPD-17989 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H113N14O40 -4 Marvin 26.1 7 2026-09-18 -CPD-17990 SMILE COn1cc(C[C@H]([NH3+])C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c2ccccc12 C49H69N8O15PS 0 Marvin 26.1 7 2026-09-18 -CPD-17992 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17992 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17992 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-18 -CPD-17993 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17993 InChI InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17993 InChIKey TYCWBBBQIATAJE-GEZPOGBYSA-M Marvin 26.1 7 2026-09-18 -CPD-17994 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17995 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C)C([O-])=N[C@@H](Cc2ccc(O)cc2)C1=O C27H30NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17995 InChI InChI=1S/C27H31NO4/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-24(30)27(5)25(31)23(28-26(27)32)17-21-11-13-22(29)14-12-21/h6-16,23,29H,17H2,1-5H3,(H,28,32)/p-1/b9-7+,15-10+,18-6+,19-8+,20-16+/t23-,27+/m0/s1 C27H30NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-17995 InChIKey VXYKTSLHEMJALI-ABULEIRLSA-M Marvin 26.1 7 2026-09-18 -CPD-17996 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H31NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-17996 InChI InChI=1S/C27H33NO5/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-25(30)21(5)26(31)28-24(27(32)33)17-22-11-13-23(29)14-12-22/h6-16,21,24,29H,17H2,1-5H3,(H,28,31)(H,32,33)/p-2/b9-7+,15-10+,18-6+,19-8+,20-16+/t21?,24-/m0/s1 C27H31NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-17996 InChIKey QYOOOQHFZSDPSQ-BDJYZKQXSA-L Marvin 26.1 7 2026-09-18 -CPD-17997 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-17998 SMILE C[C@@H]1O[C@@]2(O)[C@H](CO)N(C)C(=O)[C@@]22[C@@H]1C1C=C[C@@H]3C[C@H](C)CC[C@H]3[C@]1(C)C2=O C22H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17998 InChI InChI=1S/C22H31NO5/c1-11-5-7-14-13(9-11)6-8-15-17-12(2)28-22(27)16(10-24)23(4)19(26)21(17,22)18(25)20(14,15)3/h6,8,11-17,24,27H,5,7,9-10H2,1-4H3/t11-,12+,13-,14-,15?,16+,17+,20+,21+,22+/m1/s1 C22H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-17998 InChIKey IIZSEOKGOHTBLK-VNCXRVHJSA-N Marvin 26.1 7 2026-09-18 -CPD-17999 SMILE C[C@H](CC(=O)CC(C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 C30H43O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17999 InChI InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/p-1/t16-,17?,20-,22+,24+,28+,29-,30-/m1/s1 C30H43O6 -1 Marvin 26.1 7 2026-09-18 -CPD-17999 InChIKey XRXBNTYHQXKSAO-SXTFGQQDSA-M Marvin 26.1 7 2026-09-18 -CPD-18 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-18 -CPD-180 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-180 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-180 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-18 -CPD-18000 SMILE O=C1CC2OCCCC2=C1c1cccs1 C12H12O2S 0 Marvin 26.1 7 2026-09-18 -CPD-18000 InChI InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2 C12H12O2S 0 Marvin 26.1 7 2026-09-18 -CPD-18000 InChIKey FCVWHDAKNZMSON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18001 SMILE CC#CC#C\C=C1\OC2(CCCO2)C=C1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-18001 InChI InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ C13H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-18001 InChIKey WTRXKCNFPMTAJV-KPKJPENVSA-N Marvin 26.1 7 2026-09-18 -CPD-18002 SMILE CCCCCCC(C)C\C=C/CCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18002 InChI InChI=1S/C17H32O2/c1-3-4-5-10-13-16(2)14-11-8-6-7-9-12-15-17(18)19/h8,11,16H,3-7,9-10,12-15H2,1-2H3,(H,18,19)/p-1/b11-8- C17H31O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18002 InChIKey OEOQZQDQDCPYDB-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 -CPD-18003 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18003 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18003 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-18004 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O C50H76O4 0 Marvin 26.1 7 2026-09-18 -CPD-18004 InChI InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 C50H76O4 0 Marvin 26.1 7 2026-09-18 -CPD-18004 InChIKey UVCQMCCIAHQDAF-RNTVPSGKSA-N Marvin 26.1 7 2026-09-18 -CPD-18005 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CC[C@H](CC=C(C)C)C(C)(C)O C45H66O 0 Marvin 26.1 7 2026-09-18 -CPD-18005 InChI InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-18 -CPD-18005 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-18 -CPD-18006 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O C45H64O 0 Marvin 26.1 7 2026-09-18 -CPD-18006 InChI InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H64O 0 Marvin 26.1 7 2026-09-18 -CPD-18006 InChIKey KMABSCJZIWNFFA-MBGUUZMHSA-N Marvin 26.1 7 2026-09-18 -CPD-18007 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-18007 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-18007 InChIKey DBVNNKGZPLOLDX-VFYNWLBVSA-N Marvin 26.1 7 2026-09-18 -CPD-18008 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-18008 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-18008 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-18 -CPD-18011 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-18 -CPD-18011 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-18 -CPD-18011 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-18 -CPD-18012 SMILE CC1(O)C(O)[NH+]=C([O-])N=C1[O-] C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18012 InChI InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/p-1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18012 InChIKey GUKSGXOLJNWRLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18013 SMILE OC1[NH+]=C([O-])N=C([O-])C1O C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18013 InChI InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)/p-1 C4H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18013 InChIKey NHOKUDODDWSIAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18014 SMILE CC1(O)C[NH+]=C([O-])N=C1[O-] C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18014 InChI InChI=1S/C5H8N2O3/c1-5(10)2-6-4(9)7-3(5)8/h10H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18014 InChIKey UIHWKXHRHOBLKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18015 SMILE OC1C[NH+]=C([O-])N=C1[O-] C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18015 InChI InChI=1S/C4H6N2O3/c7-2-1-5-4(9)6-3(2)8/h2,7H,1H2,(H2,5,6,8,9)/p-1 C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18015 InChIKey RFKUZJDCLCWCDQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18016 SMILE OC1=C[NH+]=C([O-])NC1=[NH2+] C4H6N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-18016 InChI InChI=1S/C4H5N3O2/c5-3-2(8)1-6-4(9)7-3/h1,8H,(H3,5,6,7,9)/p+1 C4H6N3O2 1 Marvin 26.1 7 2026-09-18 -CPD-18016 InChIKey NLLCDONDZDHLCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-18017 SMILE Oc1ncc(O)c(O)n1 C4H4N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18017 InChI InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) C4H4N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18017 InChIKey OFJNVANOCZHTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18018 SMILE Oc1nc(O)c(O)c(O)n1 C4H4N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18018 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10) C4H4N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18018 InChIKey YFQOVSGFCVQZSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18019 SMILE Nc1nc(O)nc(O)c1O C4H5N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18019 InChI InChI=1S/C4H5N3O3/c5-2-1(8)3(9)7-4(10)6-2/h8H,(H4,5,6,7,9,10) C4H5N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18019 InChIKey SPOYOCCBDWULRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18021 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-18 -CPD-18021 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-18 -CPD-18021 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-18 -CPD-18023 SMILE CC(C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18023 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18023 InChIKey GJLUGLKKLPHWPU-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 -CPD-18024 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-18024 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-18024 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-18 -CPD-18026 SMILE COC(=O)c1c(C)c2OCOc2c2[C@@H]3COC(=O)[C@@]4(CS[C@@H]([C@H]5[C@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N35)c12)NCCc1cc(O)c(OC)cc41 C39H43N3O11S 0 Marvin 26.1 7 2026-09-18 -CPD-18026 InChI InChI=1S/C39H43N3O11S/c1-16-9-19-10-21-36(45)42-22-13-51-38(47)39(20-12-24(48-4)23(43)11-18(20)7-8-40-39)14-54-35(30(42)29(41(21)3)26(19)31(44)32(16)49-5)28-25(37(46)50-6)17(2)33-34(27(22)28)53-15-52-33/h9,11-12,21-22,29-30,35-36,40,43-45H,7-8,10,13-15H2,1-6H3/t21-,22-,29-,30+,35+,36-,39-/m0/s1 C39H43N3O11S 0 Marvin 26.1 7 2026-09-18 -CPD-18026 InChIKey UTTHGGZTYIAJCP-UTFQCNFPSA-N Marvin 26.1 7 2026-09-18 -CPD-18027 SMILE COC1=C(C)C(=O)C2=C(C(CO)N3C(C#N)C4CC5C6OCCN6C2C3C5N4C)C1=O C22H26N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18027 InChI InChI=1S/C22H26N4O5/c1-9-19(28)15-14(20(29)21(9)30-3)13(8-27)26-12(7-23)11-6-10-16(24(11)2)18(26)17(15)25-4-5-31-22(10)25/h10-13,16-18,22,27H,4-6,8H2,1-3H3 C22H26N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18027 InChIKey KDWXMIJUXUSUMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18028 SMILE COc1cccc2C[C@H]3[C@H]4[C@@H](C[C@@H]([C@H]5OC[C@H](N35)c12)N4C)C([O-])=O C18H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18028 InChI InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/p-1/t10-,11+,12+,13+,16-,17-/m1/s1 C18H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18028 InChIKey VOUMVHRRAVBACH-RXCQEBQVSA-M Marvin 26.1 7 2026-09-18 -CPD-18029 SMILE COc1c(C)cc(C[C@H]([NH3+])C([O-])=O)cc1O C11H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-18029 InChI InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1 C11H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-18029 InChIKey WCPBEUSWIVLNSK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-1803 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-1803 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13-/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-1803 InChIKey DUOKWMWKFGDUDQ-GRRZBWEESA-L Marvin 26.1 7 2026-09-18 -CPD-18030 SMILE COc1c(C)cc2C[C@H]3[C@@H]4N[C@@H](Cc5c(O)c(C)c(OC)c(O)c45)[C@H](O)N3[C@@H](CNC(=O)[C@H](C)NC([*])=O)c2c1O C28H35N4O8 0 Marvin 26.1 7 2026-09-18 -CPD-18031 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-18031 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-18031 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18032 SMILE C[C@H](O)CCc1ccc(nc1)C([O-])=O C10H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18032 InChI InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14)/p-1/t7-/m0/s1 C10H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18032 InChIKey GYQWAMYDGNUNNL-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-18033 SMILE [O-]C(=O)c1ccc(CCC=C)cn1 C10H10NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-18033 InChI InChI=1S/C10H11NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h2,5-7H,1,3-4H2,(H,12,13)/p-1 C10H10NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-18033 InChIKey CHNSJWFYRAXVMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18034 SMILE CCCCc1ccc(nc1)C(=O)OC C11H15NO2 0 Marvin 26.1 7 2026-09-18 -CPD-18034 InChI InChI=1S/C11H15NO2/c1-3-4-5-9-6-7-10(12-8-9)11(13)14-2/h6-8H,3-5H2,1-2H3 C11H15NO2 0 Marvin 26.1 7 2026-09-18 -CPD-18034 InChIKey QHFSYCQAXCWCQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18035 SMILE CCCCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N3O8PS 0 Marvin 26.1 7 2026-09-18 -CPD-18036 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])[C@H](C)[NH3+])N3[C@@H](O)[C@@H]4Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]3C2)N4C)C1=O C28H36N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-18036 InChI InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17-,18-,21-,28-/m0/s1 C28H36N4O7 0 Marvin 26.1 7 2026-09-18 -CPD-18036 InChIKey GKUZBRIJGIGFKC-DODRDYGUSA-N Marvin 26.1 7 2026-09-18 -CPD-18037 SMILE CO[C@@H]1[C@@H]2[C@H](O)N3[C@@H](CN=C([O-])[C@H](C)[NH3+])C4=C(C[C@H]3[C@H](N2C)c2c(O)c(OC)c(C)c(O)c12)C(=O)C(C)=C(OC)C4=O C29H38N4O9 0 Marvin 26.1 7 2026-09-18 -CPD-18037 InChI InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19-,20?,27-,29-/m0/s1 C29H38N4O9 0 Marvin 26.1 7 2026-09-18 -CPD-18037 InChIKey QSLZNGPMBOCIAZ-KMBUAGLISA-N Marvin 26.1 7 2026-09-18 -CPD-18039 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)[C@@H]3C#N)C1=O C29H33N5O7 0 Marvin 26.1 7 2026-09-18 -CPD-18039 InChI InChI=1S/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/t13?,16-,17-,18-,19-,22-/m0/s1 C29H33N5O7 0 Marvin 26.1 7 2026-09-18 -CPD-18039 InChIKey KLKJKXQSKPPFSJ-NRBTTYPXSA-N Marvin 26.1 7 2026-09-18 -CPD-18040 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H34N4O8 0 Marvin 26.1 7 2026-09-18 -CPD-18040 InChI InChI=1S/C28H34N4O8/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(31(20)4)28(38)32(15)17(9-30-27(37)12(3)29)18(13)23(35)25(10)39-5/h12,15-17,20,28,38H,7-9,29H2,1-6H3,(H,30,37)/t12?,15-,16-,17-,20-,28-/m0/s1 C28H34N4O8 0 Marvin 26.1 7 2026-09-18 -CPD-18040 InChIKey VEMFXBJKYGFIRD-RSBOUXKJSA-N Marvin 26.1 7 2026-09-18 -CPD-18041 SMILE COC1=C(C)C(=O)C2=C([C@H](CNC(=O)C(C)=O)N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H31N3O9 0 Marvin 26.1 7 2026-09-18 -CPD-18041 InChI InChI=1S/C28H31N3O9/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(30(20)4)28(38)31(15)17(9-29-27(37)12(3)32)18(13)23(35)25(10)39-5/h15-17,20,28,38H,7-9H2,1-6H3,(H,29,37)/t15-,16-,17-,20-,28-/m0/s1 C28H31N3O9 0 Marvin 26.1 7 2026-09-18 -CPD-18041 InChIKey FKBKETJRCKZDAM-TVWJAPESSA-N Marvin 26.1 7 2026-09-18 -CPD-18042 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14 0 Marvin 26.1 7 2026-09-18 -CPD-18043 SMILE NC1=Cc2cc(O)c(O)cc2N2[C@@H](CC[NH+]=C12)C(=O)N[*] C13H14N4O3 1 Marvin 26.1 7 2026-09-18 -CPD-18044 SMILE CCCCCCCCCCCCCC(O)=N[C@@H](CCC([O-])=NC(Cc1ccc(O)cc1)C1=[NH+]CC[C@H](N1)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCN([O-])C=O)C([O-])=N[C@H]1CCCCN=C([O-])[C@@H]([NH+]=C([O-])[C@@H](N=C([O-])[C@H](CCCN(O)C=O)N=C1[O-])C(C)O)C(C)O)C([O-])=O C70H107N18O22 -9 Marvin 26.1 7 2026-09-18 -CPD-18044 InChI InChI=1S/C70H115N18O22/c1-4-5-6-7-8-9-10-11-12-13-14-24-55(96)76-51(69(107)108)29-30-56(97)77-52(37-44-25-27-45(95)28-26-44)59-73-34-31-50(78-59)63(101)84-54(39-90)65(103)81-47(21-17-33-75-70(71)72)62(100)83-53(38-89)66(104)82-48(22-18-35-87(109)40-91)61(99)79-46-20-15-16-32-74-67(105)57(42(2)93)86-68(106)58(43(3)94)85-64(102)49(80-60(46)98)23-19-36-88(110)41-92/h25-28,40-43,46-54,57-58,89-90,93-95,110H,4-24,29-39H2,1-3H3,(H,73,78)(H,74,105)(H,76,96)(H,77,97)(H,79,99)(H,80,98)(H,81,103)(H,82,104)(H,83,100)(H,84,101)(H,85,102)(H,86,106)(H,107,108)(H4,71,72,75)/q-1/p-8/t42?,43?,46-,47-,48-,49-,50-,51-,52?,53-,54-,57-,58-/m0/s1 C70H107N18O22 -9 Marvin 26.1 7 2026-09-18 -CPD-18044 InChIKey DVBLVQULNNNQCB-BTDMIFMPSA-F Marvin 26.1 7 2026-09-18 -CPD-18045 SMILE CC(=O)c1c(O)cc(O)c(C(C)=O)c1O C10H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-18045 InChI InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 C10H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-18045 InChIKey PIFFQYJYNWXNGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18046 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 -CPD-18046 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)11(26)12(27)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)9(24)7(3-23)33-18/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-18 -CPD-18046 InChIKey BYDMXKGWWVIYQK-RNYPGETLSA-P Marvin 26.1 7 2026-09-18 -CPD-18047 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H41N5O13P 3 Marvin 26.1 7 2026-09-18 -CPD-18047 InChI InChI=1S/C18H38N5O13P/c19-2-6-11(26)12(27)9(23)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)10(25)7(3-24)33-18/h4-18,24-28H,1-3,19-23H2,(H2,29,30,31)/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O13P 3 Marvin 26.1 7 2026-09-18 -CPD-18047 InChIKey WTVPFYFBRXKERY-XKKMFIIVSA-Q Marvin 26.1 7 2026-09-18 -CPD-18048 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H41N5O12P 3 Marvin 26.1 7 2026-09-18 -CPD-18048 InChI InChI=1S/C18H38N5O12P/c19-3-9-8(25)2-7(22)17(31-9)33-14-5(20)1-6(21)15(13(14)27)34-18-16(35-36(28,29)30)11(23)12(26)10(4-24)32-18/h5-18,24-27H,1-4,19-23H2,(H2,28,29,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O12P 3 Marvin 26.1 7 2026-09-18 -CPD-18048 InChIKey CIJQBUDKHBXHON-PBHPGRRBSA-Q Marvin 26.1 7 2026-09-18 -CPD-18049 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)O1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-18 -CPD-18049 InChI InChI=1S/C18H38N5O11P/c19-4-6-1-2-7(20)17(30-6)32-14-8(21)3-9(22)15(13(14)26)33-18-16(34-35(27,28)29)11(23)12(25)10(5-24)31-18/h6-18,24-26H,1-5,19-23H2,(H2,27,28,29)/p+3/t6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-18 -CPD-18049 InChIKey MXMQTHMIKQNHFR-RIAUZLPBSA-Q Marvin 26.1 7 2026-09-18 -CPD-18050 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H47N6O13P 2 Marvin 26.1 7 2026-09-18 -CPD-18050 InChI InChI=1S/C22H45N6O13P/c23-4-3-12(30)20(33)28-11-5-10(26)17(39-21-9(25)2-1-8(6-24)37-21)16(32)18(11)40-22-19(41-42(34,35)36)14(27)15(31)13(7-29)38-22/h8-19,21-22,29-32H,1-7,23-27H2,(H,28,33)(H2,34,35,36)/p+2/t8-,9+,10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H47N6O13P 2 Marvin 26.1 7 2026-09-18 -CPD-18050 InChIKey LSGFDPXVLWDLSF-VGNKJVEZSA-P Marvin 26.1 7 2026-09-18 -CPD-18051 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H45N5O16P 1 Marvin 26.1 7 2026-09-18 -CPD-18051 InChI InChI=1S/C22H44N5O16P/c23-2-1-8(29)20(35)27-7-3-6(25)17(41-21-15(33)14(32)13(31)9(4-24)39-21)16(34)18(7)42-22-19(43-44(36,37)38)11(26)12(30)10(5-28)40-22/h6-19,21-22,28-34H,1-5,23-26H2,(H,27,35)(H2,36,37,38)/p+1/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H45N5O16P 1 Marvin 26.1 7 2026-09-18 -CPD-18051 InChIKey NWJZMCKMOQEJBD-UYFVGKHTSA-O Marvin 26.1 7 2026-09-18 -CPD-18052 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H41N5O10P 3 Marvin 26.1 7 2026-09-18 -CPD-18052 InChI InChI=1S/C19H38N5O10P/c1-19(26)7-30-18(15(16(19)24-2)34-35(27,28)29)33-14-11(23)5-10(22)13(12(14)25)32-17-9(21)4-3-8(6-20)31-17/h3,9-18,24-26H,4-7,20-23H2,1-2H3,(H2,27,28,29)/p+3/t9-,10+,11-,12+,13-,14+,15-,16-,17-,18+,19+/m1/s1 C19H41N5O10P 3 Marvin 26.1 7 2026-09-18 -CPD-18052 InChIKey OVOHVJVZOJPCOH-YLCAPIJQSA-Q Marvin 26.1 7 2026-09-18 -CPD-18053 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1OP([O-])([O-])=O C21H45N5O10P 3 Marvin 26.1 7 2026-09-18 -CPD-18053 InChI InChI=1S/C21H42N5O10P/c1-4-26-13-7-12(24)15(34-19-11(23)6-5-10(8-22)33-19)14(27)16(13)35-20-17(36-37(29,30)31)18(25-3)21(2,28)9-32-20/h5,11-20,25-28H,4,6-9,22-24H2,1-3H3,(H2,29,30,31)/p+3/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21+/m1/s1 C21H45N5O10P 3 Marvin 26.1 7 2026-09-18 -CPD-18053 InChIKey OSJVQLVTXRKQCU-SRMZGXPFSA-Q Marvin 26.1 7 2026-09-18 -CPD-18054 SMILE COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C23H28NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18054 InChI InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/p-1/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1 C23H28NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18054 InChIKey FZFYFSUIOSWLHW-UNZVFGKVSA-M Marvin 26.1 7 2026-09-18 -CPD-18055 SMILE C\C=C(/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-])\C([O-])=O C22H25NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-18055 InChI InChI=1S/C22H27NO7/c1-5-16(18(26)27)12-14(3)11-13(2)7-6-8-15(4)17(25)22-19(30-22)21(29,9-10-24)23-20(22)28/h5-8,11-12,19,24,29H,9-10H2,1-4H3,(H,23,28)(H,26,27)/p-2/b7-6+,13-11+,14-12+,15-8+,16-5+/t19-,21-,22-/m0/s1 C22H25NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-18055 InChIKey XHUWOZSYNQDIPZ-WTMYMIRESA-L Marvin 26.1 7 2026-09-18 -CPD-18056 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18056 InChI InChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18056 InChIKey ASBKGJSDHSLXIL-AYKBXPPYSA-M Marvin 26.1 7 2026-09-18 -CPD-18057 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18057 InChI InChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/p-1/b7-6+,15-11+,16-12+,17-8+,18-5+ C22H28NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18057 InChIKey BXRAGMDRNOMBQY-FMKUDDBASA-M Marvin 26.1 7 2026-09-18 -CPD-18058 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18058 InChI InChI=1S/C22H29NO3/c1-6-15(2)12-17(4)13-16(3)8-7-9-18(5)21(25)20-14-19(10-11-24)23-22(20)26/h6-9,12-14,19,24H,10-11H2,1-5H3,(H,23,26)/p-1/b8-7+,15-6-,16-13+,17-12+,18-9+ C22H28NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18058 InChIKey WLLPAVXJVZPQLM-JMMAOSCDSA-M Marvin 26.1 7 2026-09-18 -CPD-18059 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-18060 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@H](CCO)N=C2[O-] C22H28NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18060 InChI InChI=1S/C22H29NO5/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)19(26)22-20(28-22)18(9-10-24)23-21(22)27/h5-8,11-12,18,20,24-25H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t18-,20+,22+/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18060 InChIKey JRILNOGTDDRWKP-LXBAPMGGSA-M Marvin 26.1 7 2026-09-18 -CPD-18062 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 -CPD-18062 InChI InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H25N4O14P -2 Marvin 26.1 7 2026-09-18 -CPD-18062 InChIKey DRAKZHNWGXXUTP-XKKDATLGSA-L Marvin 26.1 7 2026-09-18 -CPD-18063 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-18063 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-18063 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-18 -CPD-18064 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18064 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18064 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 -CPD-18065 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18065 InChI InChI=1S/C76H143N3O29P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)78-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(79-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-77/h53-60,65-74,80-85,90-91H,5-52,77H2,1-4H3,(H,78,86)(H,79,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-6/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18065 InChIKey IQKHBEQGCLYPKV-ACUQGRCXSA-H Marvin 26.1 7 2026-09-18 -CPD-18066 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-18 -CPD-18066 InChI InChI=1S/C76H144N3O32P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)78-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(79-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-77/h53-60,65-74,80-84,89-90H,5-52,77H2,1-4H3,(H,78,85)(H,79,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-8/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-18 -CPD-18066 InChIKey ZSEMEZNMCGDQGV-ACUQGRCXSA-F Marvin 26.1 7 2026-09-18 -CPD-18067 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18067 InChI InChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/p-1/b8-7+,16-6-,17-13+,18-12+,19-9+ C22H32NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18067 InChIKey BJAGVXYLVWYBQF-VOJFKGDTSA-M Marvin 26.1 7 2026-09-18 -CPD-18068 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18068 InChI InChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/p-1/b7-6+,16-11+,17-12+,18-8+,19-5+ C22H32NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18068 InChIKey XAQPTFWOZFYBOH-NXHKTFJCSA-M Marvin 26.1 7 2026-09-18 -CPD-18070 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-18 -CPD-18070 InChI InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-18 -CPD-18070 InChIKey IUPCWCLVECYZRV-PJIGYSDQSA-O Marvin 26.1 7 2026-09-18 -CPD-18072 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO7 1 Marvin 26.1 7 2026-09-18 -CPD-18072 InChI InChI=1S/C31H53NO7/c1-10-23-15-19(4)25(33)13-12-18(3)14-20(5)27(11-2)38-28(35)17-26(34)22(7)30(23)39-31-29(36)24(32(8)9)16-21(6)37-31/h12-14,19-24,26-27,29-31,34,36H,10-11,15-17H2,1-9H3/p+1/b13-12+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31-/m1/s1 C31H54NO7 1 Marvin 26.1 7 2026-09-18 -CPD-18072 InChIKey JXDJMMZRVGWZJB-KBQANNOCSA-O Marvin 26.1 7 2026-09-18 -CPD-18073 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-18 -CPD-18073 InChI InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/p+1/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-18 -CPD-18073 InChIKey QBBYUEGIXAMUPX-RBVKXQQESA-O Marvin 26.1 7 2026-09-18 -CPD-18074 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H54NO9 1 Marvin 26.1 7 2026-09-18 -CPD-18074 InChI InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO9 1 Marvin 26.1 7 2026-09-18 -CPD-18074 InChIKey GRMXJKDVOPKCDG-PJIGYSDQSA-O Marvin 26.1 7 2026-09-18 -CPD-18075 SMILE CC(CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H84O2 0 Marvin 26.1 7 2026-09-18 -CPD-18075 InChI InChI=1S/C56H84O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49,57-58H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+ C56H84O2 0 Marvin 26.1 7 2026-09-18 -CPD-18075 InChIKey JPJNJGUVBIIAPD-ISIUCFNPSA-N Marvin 26.1 7 2026-09-18 -CPD-18076 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InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-18 -CPD-18196 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-18 -CPD-18197 SMILE COc1cc(OC)c2C(=O)C3=C(CC(C)(O)OC3=O)C(=O)c2c1O C16H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-18197 InChI InChI=1S/C16H14O8/c1-16(21)5-6-9(15(20)24-16)14(19)10-7(22-2)4-8(23-3)13(18)11(10)12(6)17/h4,18,21H,5H2,1-3H3 C16H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-18197 InChIKey AMGBYYVWJBYSHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18198 SMILE NC1=C(S)\C(=C/[S-])N=C1[O-] C5H4N2OS2 -2 Marvin 26.1 7 2026-09-18 -CPD-18198 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,9-10H,6H2,(H,7,8)/p-2/b2-1+ C5H4N2OS2 -2 Marvin 26.1 7 2026-09-18 -CPD-18198 InChIKey ZOBRMFOBEGTXDO-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -CPD-18199 SMILE CC([O-])=NC1=C(S)\C(=C/[S-])N=C1[O-] C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18199 InChI InChI=1S/C7H8N2O2S2/c1-3(10)8-5-6(13)4(2-12)9-7(5)11/h2,12-13H,1H3,(H,8,10)(H,9,11)/p-3/b4-2+ C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18199 InChIKey LGIRKHAVJNMPDP-DUXPYHPUSA-K Marvin 26.1 7 2026-09-18 -CPD-182 SMILE CC1=CC(=O)Oc2cc(O)ccc12 C10H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-182 InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 C10H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-182 InChIKey HSHNITRMYYLLCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18201 SMILE [O-]C1=N\C(=C\S)C(S)C1=N C5H5N2OS2 -1 Marvin 26.1 7 2026-09-18 -CPD-18201 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,4,6,9-10H,(H,7,8)/p-1/b2-1+,6-3? C5H5N2OS2 -1 Marvin 26.1 7 2026-09-18 -CPD-18201 InChIKey NPIQAWSIYDPIFA-LLCPMXLLSA-M Marvin 26.1 7 2026-09-18 -CPD-18202 SMILE [NH3+]C1C(S)\C(=C/S)N=C1[O-] C5H8N2OS2 0 Marvin 26.1 7 2026-09-18 -CPD-18202 InChI InChI=1S/C5H8N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,3-4,9-10H,6H2,(H,7,8)/b2-1+ C5H8N2OS2 0 Marvin 26.1 7 2026-09-18 -CPD-18202 InChIKey BQADNJZQJRCGIG-OWOJBTEDSA-N Marvin 26.1 7 2026-09-18 -CPD-18203 SMILE [NH3+]C1C(S)C(C=S)(N=C1[O-])C([O-])=O C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-18203 InChI InChI=1S/C6H8N2O3S2/c7-2-3(13)6(1-12,5(10)11)8-4(2)9/h1-3,13H,7H2,(H,8,9)(H,10,11)/p-1 C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-18203 InChIKey HMFSLSIWMRHWGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18204 SMILE CCCCC\C=C\C(C)CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18204 InChI InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)/p-1/b15-12+ C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18204 InChIKey ATAFFFIQYLMZPZ-NTCAYCPXSA-M Marvin 26.1 7 2026-09-18 -CPD-18205 SMILE CCCCCc1cc(C)c(CCCCCCCCC([O-])=O)o1 C19H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18205 InChI InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)/p-1 C19H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18205 InChIKey TUQVXFOSXOCQCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18206 SMILE C\C=C1/N=C([O-])\[C@H]2CSSCC\C=C\[C@H](CC([O-])=N[C@H](C(C)C)C([O-])=N2)OC(=O)[C@@H](\[NH+]=C/1\O)C(C)C C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-18206 InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/p-2/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1 C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-18206 InChIKey OHRURASPPZQGQM-GCCNXGTGSA-L Marvin 26.1 7 2026-09-18 -CPD-18207 SMILE COC1=CC(=O)c2c(O)c3C(=O)c4c(C)cc(OC)cc4Oc3c(O)c2C1=O C20H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-18207 InChI InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3 C20H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-18207 InChIKey ZOQMSOSJEWBMHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18208 SMILE Cc1cc([O-])cc2Oc3cc4cc(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18208 InChI InChI=1S/C18H12O6/c1-7-2-9(19)6-13-14(7)17(22)16-12(24-13)4-8-3-10(20)5-11(21)15(8)18(16)23/h2-6,19-21,23H,1H3/p-2 C18H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18208 InChIKey NHQTZEGDZSRZIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18209 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H44N3O17PS 0 Marvin 26.1 7 2026-09-18 -CPD-1821 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 -CPD-1821 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 -CPD-1821 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD-18210 SMILE Cc1cc([O-])cc2Oc3cc4c(O)c(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O7 -2 Marvin 26.1 7 2026-09-18 -CPD-18210 InChI InChI=1S/C18H12O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19-22,24H,1H3/p-2 C18H10O7 -2 Marvin 26.1 7 2026-09-18 -CPD-18210 InChIKey MCCXJTKYHJTAKG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18211 SMILE Cc1cc([O-])cc2Oc3c(O)c4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O8 -2 Marvin 26.1 7 2026-09-18 -CPD-18211 InChI InChI=1S/C18H10O8/c1-5-2-6(19)3-9-10(5)15(23)13-16(24)11-7(20)4-8(21)14(22)12(11)17(25)18(13)26-9/h2-4,19,21,24-25H,1H3/p-2 C18H8O8 -2 Marvin 26.1 7 2026-09-18 -CPD-18211 InChIKey IOUBXOBOOBQUHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18212 SMILE COc1cc(C)c2C(=O)c3c(O)c4C(=O)C=C([O-])C(=O)c4c(O)c3Oc2c1 C19H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18212 InChI InChI=1S/C19H12O8/c1-6-3-7(26-2)4-10-11(6)16(23)14-17(24)12-8(20)5-9(21)15(22)13(12)18(25)19(14)27-10/h3-5,21,24-25H,1-2H3/p-1 C19H11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18212 InChIKey WHMNETKWDHZROP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18213 SMILE Cc1cc([O-])cc2Oc3cc4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O7 -2 Marvin 26.1 7 2026-09-18 -CPD-18213 InChI InChI=1S/C18H10O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19,21,24H,1H3/p-2 C18H8O7 -2 Marvin 26.1 7 2026-09-18 -CPD-18213 InChIKey PJMLGLUIIZSFMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18214 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21C C22H26NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18214 InChI InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,17-,18?,19?,21+,22?/m1/s1 C22H26NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18214 InChIKey URGUBECARCAPRI-MATNAQEJSA-M Marvin 26.1 7 2026-09-18 -CPD-18215 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)[C@@H](O)C1O[C@]21C C22H28NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18215 InChI InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,16-,17-,18?,19?,21+,22?/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18215 InChIKey PPAGWZPNZAEPAJ-HUKGLPIOSA-M Marvin 26.1 7 2026-09-18 -CPD-18216 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21CO C22H26NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-18216 InChI InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/p-1/b6-5+,10-7+,15-13-/t11-,12-,17-,18?,19?,21?,22+/m1/s1 C22H26NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-18216 InChIKey LYJKREGDQDJIDC-OLLBESOUSA-M Marvin 26.1 7 2026-09-18 -CPD-18217 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(CC=C2C)[C@@H]1C C22H28NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18217 InChI InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26)/p-1/b8-6+,12-10+,19-16-/t13-,15+,18?,20-,22?/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18217 InChIKey WWRZQUIPJGHZFD-YYYSPZRHSA-M Marvin 26.1 7 2026-09-18 -CPD-18218 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C=C2C C22H26NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18218 InChI InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,19-,20?,22?/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18218 InChIKey WORJTWSOUPGODS-JFKYFUHISA-M Marvin 26.1 7 2026-09-18 -CPD-18219 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18219 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18219 InChIKey ADEAEUKXVJOXIM-FFIMWSCDSA-M Marvin 26.1 7 2026-09-18 -CPD-1822 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-18 -CPD-1822 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-18 -CPD-1822 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18220 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18220 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16-,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18220 InChIKey ADEAEUKXVJOXIM-AOYOPVBSSA-M Marvin 26.1 7 2026-09-18 -CPD-18221 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(C=C[C@@]22CO2)[C@@H]1C C22H26NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18221 InChI InChI=1S/C22H27NO6/c1-12(5-6-15(24)18-16(25)10-23-20(18)26)9-13(2)19-14(3)17-7-8-22(11-27-22)21(4,28-17)29-19/h5-9,13-14,17,19,24H,10-11H2,1-4H3,(H,23,26)/p-1/b6-5+,12-9+,18-15-/t13-,14+,17?,19-,21?,22-/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18221 InChIKey LTYHWFXVSQHTQH-KEDPETNPSA-M Marvin 26.1 7 2026-09-18 -CPD-18222 SMILE CN=C([O-])[C@@H](C)C1N(C2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\[O-])/C=C/C(/C)=C/[C@@H](C)[C@H]2OC3(C)OC(C=C[C@@]33CO3)[C@@H]2C)C1=O C32H42N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-18222 InChI InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/p-2/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23?,24?,26?,28-,31?,32-/m1/s1 C32H42N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-18222 InChIKey KVTPRMVXYZKLIG-JRVYQZSFSA-L Marvin 26.1 7 2026-09-18 -CPD-18223 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)C[C@@H](O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H34NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-18223 InChI InChI=1S/C26H35NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,17,20-22,28-29H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,17-,20?,21-,22?,25+,26?/m1/s1 C26H34NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-18223 InChIKey XTFVSJHOEQKCEP-SEBXKRPUSA-M Marvin 26.1 7 2026-09-18 -CPD-18224 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H32NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-18224 InChI InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,20?,21-,22?,25+,26?/m1/s1 C26H32NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-18224 InChIKey DTURANKMSHIDDI-XPBFBSQVSA-M Marvin 26.1 7 2026-09-18 -CPD-18225 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)C(O)C1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18225 InChI InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/p-1/t8-,9-,10?,11+,12-,13-,14?,15+/m0/s1 C20H37N8O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18225 InChIKey KTOQSCPKEQMTEY-KLGCCFLXSA-M Marvin 26.1 7 2026-09-18 -CPD-18226 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18226 InChI InChI=1S/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)25-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-28(20(24)35)19(23)26-10/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,26)(H2,24,35)(H,25,32)(H,27,31)(H,33,34)/p-1/t9-,10?,11-,12+,13-,14-,15-/m0/s1 C20H37N8O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18226 InChIKey YLQGBTCZCVMFGN-DUHXVTABSA-M Marvin 26.1 7 2026-09-18 -CPD-18227 SMILE O[C@H](CCCC([O-])=O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1 C10H18N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18227 InChI InChI=1S/C10H18N4O4/c11-9-13-6(5-14(9)10(12)18)4-7(15)2-1-3-8(16)17/h6-7,15H,1-5H2,(H2,11,13)(H2,12,18)(H,16,17)/t6?,7-/m1/s1 C10H18N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18227 InChIKey CXRAZENRYGPIMC-COBSHVIPSA-N Marvin 26.1 7 2026-09-18 -CPD-18228 SMILE CC(C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18228 InChI InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18228 InChIKey LIWMQSWFLXEGMA-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -CPD-18229 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C12H25N6O4 1 Marvin 26.1 7 2026-09-18 -CPD-18229 InChI InChI=1S/C12H24N6O4/c13-8(9(14)10(20)21)3-1-2-7(19)4-6-5-18(12(16)22)11(15)17-6/h6-9,19H,1-5,13-14H2,(H2,15,17)(H2,16,22)(H,20,21)/p+1/t6?,7-,8+,9+/m1/s1 C12H25N6O4 1 Marvin 26.1 7 2026-09-18 -CPD-18229 InChIKey PDYAFMBYZDKRQQ-UXGQUHLOSA-O Marvin 26.1 7 2026-09-18 -CPD-1823 SMILE Cn1cncc1C[C@H]([NH3+])C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-1823 InChI InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-1823 InChIKey JDHILDINMRGULE-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-18230 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18230 InChI InChI=1S/C20H38N8O6/c1-9(2)15(18(32)33)27-16(30)10(3)25-17(31)14(22)13(21)6-4-5-12(29)7-11-8-28(20(24)34)19(23)26-11/h9-15,29H,4-8,21-22H2,1-3H3,(H2,23,26)(H2,24,34)(H,25,31)(H,27,30)(H,32,33)/p-1/t10-,11?,12+,13-,14-,15-/m0/s1 C20H37N8O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18230 InChIKey ILDADGPBBGQETJ-OWCYQLMHSA-M Marvin 26.1 7 2026-09-18 -CPD-18231 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-18231 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-18231 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-18 -CPD-18232 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 -CPD-18232 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-18 -CPD-18232 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-18 -CPD-18234 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-18 -CPD-18234 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-18 -CPD-18234 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-18 -CPD-18236 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 -CPD-18237 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-18 -CPD-18237 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-18 -CPD-18237 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-18 -CPD-18238 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-18 -CPD-18238 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-18 -CPD-18238 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-18239 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1)C([O-])=O C11H24N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-18239 InChI InChI=1S/C11H23N5O3/c12-8(9(13)10(18)19)3-1-2-7(17)4-6-5-15-11(14)16-6/h6-9,17H,1-5,12-13H2,(H,18,19)(H3,14,15,16)/p+1/t6?,7-,8+,9+/m1/s1 C11H24N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-18239 InChIKey QMYGCLOHBZECLT-UXGQUHLOSA-O Marvin 26.1 7 2026-09-18 -CPD-18240 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PS 0 Marvin 26.1 7 2026-09-18 -CPD-18241 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18241 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18241 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18242 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18242 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18242 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18243 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1O C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18243 InChI InChI=1S/C15H12O6/c1-6-3-8(16)13-10(21-6)4-7-12(15(13)19)9(17)5-11(20-2)14(7)18/h3-5,17-19H,1-2H3/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18243 InChIKey YTTVXGLMQROXMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18244 SMILE COc1c(O)c2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H20O12 -2 Marvin 26.1 7 2026-09-18 -CPD-18244 InChI InChI=1S/C30H22O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33-38H,1-4H3/p-2 C30H20O12 -2 Marvin 26.1 7 2026-09-18 -CPD-18244 InChIKey LCBFEFFRVRCIQU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18245 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)C1=C(OC)C(=O)c2cc3OC(C)=CC(=O)c3c([O-])c2C1=O C30H16O12 -2 Marvin 26.1 7 2026-09-18 -CPD-18245 InChI InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3/p-2 C30H16O12 -2 Marvin 26.1 7 2026-09-18 -CPD-18245 InChIKey VSWWTKVILIZDGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18246 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2cc1OC C30H19O10 -3 Marvin 26.1 7 2026-09-18 -CPD-18246 InChI InChI=1S/C30H22O10/c1-11-5-15(31)23-19(39-11)9-13-7-17(37-3)25(29(35)21(13)27(23)33)26-18(38-4)8-14-10-20-24(16(32)6-12(2)40-20)28(34)22(14)30(26)36/h5-10,33-36H,1-4H3/p-3 C30H19O10 -3 Marvin 26.1 7 2026-09-18 -CPD-18246 InChIKey COGSZHAZKOLWNL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-18247 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c([O-])c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H19O11 -3 Marvin 26.1 7 2026-09-18 -CPD-18247 InChI InChI=1S/C30H22O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,33-37H,1-4H3/p-3 C30H19O11 -3 Marvin 26.1 7 2026-09-18 -CPD-18247 InChIKey NLGXJQVKDXFHON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-18248 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c(OC)cc2cc3OC(C)=CC(=O)c3c([O-])c2c1[O-] C30H17O11 -3 Marvin 26.1 7 2026-09-18 -CPD-18248 InChI InChI=1S/C30H20O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,34-36H,1-4H3/p-3 C30H17O11 -3 Marvin 26.1 7 2026-09-18 -CPD-18248 InChIKey IYXVLWPSMYUNNQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-18249 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H17O12 -3 Marvin 26.1 7 2026-09-18 -CPD-18249 InChI InChI=1S/C30H20O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33,35-37H,1-4H3/p-3 C30H17O12 -3 Marvin 26.1 7 2026-09-18 -CPD-18249 InChIKey JSHGOHVZGKZMLM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-1825 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-1825 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD-1825 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-18 -CPD-18251 SMILE [NH3+][C@@H](CNC([O-])=[NH2+])C([O-])=O C4H9N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18251 InChI InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18251 InChIKey GZYFIMLSHBLMKF-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD-18252 SMILE NC(=O)C[C@H](NC(=O)C[*])C([O-])=O C6H8N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18253 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)NC(=O)C(C)=O)C([O-])=O C14H22N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-18253 InChI InChI=1S/C14H24N2O5S/c1-8(2)7-11(16-12(18)9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/p-2/t10-,11-/m0/s1 C14H22N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-18253 InChIKey IBCOWJQKPHCZEK-QWRGUYRKSA-L Marvin 26.1 7 2026-09-18 -CPD-18255 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-18255 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-18255 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18256 SMILE CC(=O)C[C@@H](O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C14H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-18256 InChI InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1 C14H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-18256 InChIKey OSPHTXUUCFLMQA-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD-18257 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C18H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-18257 InChI InChI=1S/C18H14O7/c1-8-2-10(19)5-13(21)16(8)15(23)7-12-4-9-3-11(20)6-14(22)17(9)18(24)25-12/h2-6,19-22H,7H2,1H3 C18H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-18257 InChIKey DKXXSCXXPYENDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18258 SMILE NC(=O)C[C@H](NC(=O)C[*])C(=O)N[C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O C19H36N8O11 1 Marvin 26.1 7 2026-09-18 -CPD-18259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C59H85N10O34 -11 Marvin 26.1 7 2026-09-18 -CPD-18259 InChI InChI=1S/C59H96N10O34/c1-19(48(82)63-21(3)52(86)87)62-51(85)29(12-10-11-28(60)54(90)91)68-35(78)14-13-30(55(92)93)69-49(83)20(2)61-50(84)22(4)95-46-38(66-26(8)76)56(94)97-33(17-72)44(46)102-58-37(65-25(7)75)42(81)43(32(16-71)99-58)101-59-39(67-27(9)77)47(96-23(5)53(88)89)45(34(18-73)100-59)103-57-36(64-24(6)74)41(80)40(79)31(15-70)98-57/h19-23,28-34,36-47,56-59,70-73,79-81,94H,10-18,60H2,1-9H3,(H,61,84)(H,62,85)(H,63,82)(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/p-11/t19-,20+,21-,22-,23-,28-,29+,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56?,57+,58+,59+/m1/s1 C59H85N10O34 -11 Marvin 26.1 7 2026-09-18 -CPD-18259 InChIKey OKSGPJHBUGAVNS-SSDDGOQESA-C Marvin 26.1 7 2026-09-18 -CPD-1826 SMILE CC1=NC=C(C[n+]2ccccc2)C(=[NH2+])N1 C11H14N4 2 Marvin 26.1 7 2026-09-18 -CPD-1826 InChI InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/p+1 C11H14N4 2 Marvin 26.1 7 2026-09-18 -CPD-1826 InChIKey SPQICHFDXHERAC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-18260 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3nc(O)nc(O)c3N3CCC(C)(C)c(c1C)c23 C22H29N4O9P -2 Marvin 26.1 7 2026-09-18 -CPD-18260 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,18,27-29H,5-6,8-9H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/p-2/t13-,14+,18-/m0/s1 C22H29N4O9P -2 Marvin 26.1 7 2026-09-18 -CPD-18260 InChIKey GLNFBGKHGHVPRL-IYOUNJFTSA-L Marvin 26.1 7 2026-09-18 -CPD-18261 SMILE CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC C43H69NO12 0 Marvin 26.1 7 2026-09-18 -CPD-18261 InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C43H69NO12 0 Marvin 26.1 7 2026-09-18 -CPD-18261 InChIKey ZDQSOHOQTUFQEM-NURRSENYSA-N Marvin 26.1 7 2026-09-18 -CPD-18262 SMILE CC(C)=CCC\C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-18262 InChI InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15-,16-/m1/s1 C16H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-18262 InChIKey RMMXLHZEVYNSJO-QYSJADTOSA-N Marvin 26.1 7 2026-09-18 -CPD-18264 SMILE C[C@H](NC(=O)[C@H](CNC(N)=O)NC(=O)[C@H](O)[C@@H](O)[C@@H]([NH3+])[C@@H](O)C[C@H](O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H64N11O20PS 1 Marvin 26.1 7 2026-09-18 -CPD-18265 SMILE CC(=O)CC(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H38N3O14PS 0 Marvin 26.1 7 2026-09-18 -CPD-18266 SMILE Cc1cc(O)cc(O)c1C(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PS 0 Marvin 26.1 7 2026-09-18 -CPD-18267 SMILE NC(=[NH2+])NCCCCN=C1NC(=[NH2+])C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C14H27N7O4 2 Marvin 26.1 7 2026-09-18 -CPD-18267 InChI InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/p+2/t8-,10-,11-,12-/m1/s1 C14H27N7O4 2 Marvin 26.1 7 2026-09-18 -CPD-18267 InChIKey NHQSDCRALZPVAJ-HJQYOEGKSA-P Marvin 26.1 7 2026-09-18 -CPD-18268 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)OC(=O)CC(C)OC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18268 InChI InChI=1S/C109H208N2O27P2/c1-8-12-16-20-24-28-30-43-48-54-60-64-70-76-90(113)82-96(116)110-102-106(135-100(120)83-91(114)77-71-65-58-51-26-22-18-14-10-3)104(122)95(134-109(102)138-140(126,127)128)87-130-108-103(107(105(94(86-112)133-108)137-139(123,124)125)136-101(121)84-92(115)78-72-66-59-52-27-23-19-15-11-4)111-97(117)85-93(79-73-67-61-55-49-44-31-29-25-21-17-13-9-2)132-98(118)80-74-68-62-56-50-46-42-40-38-36-34-32-33-35-37-39-41-45-47-53-57-63-69-75-88(5)131-99(119)81-89(6)129-7/h88-95,102-109,112-115,122H,8-87H2,1-7H3,(H,110,116)(H,111,117)(H2,123,124,125)(H2,126,127,128)/p-6/t88-,89?,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-,108-,109-/m1/s1 C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18268 InChIKey PHNQHAKWYJRKRQ-YHBPJICNSA-H Marvin 26.1 7 2026-09-18 -CPD-18269 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18269 InChI InChI=1S/C104H200N2O25P2/c1-6-10-14-18-22-26-28-41-46-52-58-62-68-74-86(109)79-92(112)105-97-101(128-95(115)80-87(110)75-69-63-56-49-24-20-16-12-8-3)99(117)91(127-104(97)131-133(121,122)123)84-124-103-98(102(100(90(83-107)126-103)130-132(118,119)120)129-96(116)81-88(111)76-70-64-57-50-25-21-17-13-9-4)106-93(113)82-89(77-71-65-59-53-47-42-29-27-23-19-15-11-7-2)125-94(114)78-72-66-60-54-48-44-40-38-36-34-32-30-31-33-35-37-39-43-45-51-55-61-67-73-85(5)108/h85-91,97-104,107-111,117H,6-84H2,1-5H3,(H,105,112)(H,106,113)(H2,118,119,120)(H2,121,122,123)/p-6/t85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1 C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18269 InChIKey IYNUSFVQLGEVPB-BIGBGHEOSA-H Marvin 26.1 7 2026-09-18 -CPD-1827 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1827 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-1827 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-18 -CPD-18270 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18270 InChI InChI=1S/C106H204N2O25P2/c1-6-10-14-18-22-26-28-43-48-54-60-64-70-76-88(111)81-94(114)107-99-103(130-97(117)82-89(112)77-71-65-58-51-24-20-16-12-8-3)101(119)93(129-106(99)133-135(123,124)125)86-126-105-100(104(102(92(85-109)128-105)132-134(120,121)122)131-98(118)83-90(113)78-72-66-59-52-25-21-17-13-9-4)108-95(115)84-91(79-73-67-61-55-49-44-29-27-23-19-15-11-7-2)127-96(116)80-74-68-62-56-50-46-42-40-38-36-34-32-30-31-33-35-37-39-41-45-47-53-57-63-69-75-87(5)110/h87-93,99-106,109-113,119H,6-86H2,1-5H3,(H,107,114)(H,108,115)(H2,120,121,122)(H2,123,124,125)/p-6/t87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-/m1/s1 C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18270 InChIKey RTKYFJGQTJHRKQ-FFVKDVAKSA-H Marvin 26.1 7 2026-09-18 -CPD-18271 SMILE C\C(=C/C(=O)CC(=O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18271 InChI InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18271 InChIKey FLEYITPUELIUDL-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -CPD-18272 SMILE Cc1cc(O)c(cc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18272 InChI InChI=1S/C8H8O4/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18272 InChIKey FZLOTQMQISYYEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18273 SMILE C\C(=C/C([O-])=O)C(=O)CC(=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18273 InChI InChI=1S/C8H8O6/c1-4(2-7(11)12)5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18273 InChIKey JOAPNSZVZABVIR-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -CPD-18274 SMILE Cc1ccc(cc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18274 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18274 InChIKey ZQLCWPXBHUALQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18275 SMILE Cc1cc(O)cc(c1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18275 InChI InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18275 InChIKey CFXOUQXGRQXUSE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18276 SMILE Cc1ccc(CO)cc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18276 InChI InChI=1S/C8H10O2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18276 InChIKey XGYCFBRLHVWRLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18277 SMILE Cc1cc(O)cc(CO)c1 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18277 InChI InChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18277 InChIKey SDJQWNMVKBEBSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18278 SMILE Cc1ccc(C=O)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18278 InChI InChI=1S/C8H8O2/c1-6-2-3-7(5-9)4-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18278 InChIKey DHVJHJQBQKKPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18279 SMILE Cc1cc(O)cc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18279 InChI InChI=1S/C8H8O2/c1-6-2-7(5-9)4-8(10)3-6/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18279 InChIKey BTLHCFVCIGAAPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1828 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-1828 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-1828 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-18 -CPD-18280 SMILE Cc1ccc(O)c(C)c1 C8H10O 0 Marvin 26.1 7 2026-09-18 -CPD-18280 InChI InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-18 -CPD-18280 InChIKey KUFFULVDNCHOFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18282 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -CPD-18283 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)[C-]1C(O)=[NH+][C@H](CC(C)(O)C([O-])=O)C1=O C25H34NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18283 InChI InChI=1S/C25H34NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/q-1/b9-7+,10-8+,13-12+,16-6+/t17-,18+,19+,25?/m0/s1 C25H34NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-18283 InChIKey XWIZBMORQRLANJ-AJCFODDPSA-N Marvin 26.1 7 2026-09-18 -CPD-18284 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-18284 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-18284 InChIKey AVZATKWNGXCSDN-JNFXHYFKSA-L Marvin 26.1 7 2026-09-18 -CPD-18285 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-18285 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-18285 InChIKey AVZATKWNGXCSDN-ACGPJVOLSA-L Marvin 26.1 7 2026-09-18 -CPD-18286 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-18 -CPD-18286 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-18 -CPD-18286 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-18 -CPD-18287 SMILE O[C@@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-18287 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m1/s1 C5H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-18287 InChIKey BFLSLERVRLOFCX-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-18289 SMILE Cc1cc(CO)ccc1O C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18289 InChI InChI=1S/C8H10O2/c1-6-4-7(5-9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18289 InChIKey HSKGHUJMBLYPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1829 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-1829 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-1829 InChIKey ASARMUCNOOHMLO-DSRCUDDDSA-L Marvin 26.1 7 2026-09-18 -CPD-18290 SMILE Cc1cc(C=O)ccc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18290 InChI InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18290 InChIKey BAKYASSDAXQKKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18291 SMILE Cc1cc(ccc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18291 InChI InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18291 InChIKey LTFHNKUKQYVHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18292 SMILE Oc1ccc(cc1C=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18292 InChI InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18292 InChIKey NXZBZWZORYEIJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18293 SMILE OCc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18293 InChI InChI=1S/C8H8O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18293 InChIKey QZCIFUSRAPIQJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18294 SMILE Oc1ccc(cc1C([O-])=O)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18294 InChI InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18294 InChIKey BCEQKAQCUWUNML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18295 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])\C1=C\c1ccccc1 C17H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-18295 InChI InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11- C17H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-18295 InChIKey FYVKHLSOIIPVEH-PTNGSMBKSA-N Marvin 26.1 7 2026-09-18 -CPD-18296 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])[C@]11O[C@@H]1c1ccccc1 C17H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18296 InChI InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m1/s1 C17H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18296 InChIKey APLKWZASYUZSBL-PBHICJAKSA-N Marvin 26.1 7 2026-09-18 -CPD-18297 SMILE Oc1nc2ccccc2c(-c2ccccc2)c1O C15H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-18297 InChI InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18) C15H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-18297 InChIKey QSRVMXWVVMILDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18298 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-18298 InChI InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-18298 InChIKey GEYBMYRBIABFTA-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-18299 SMILE COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H18N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18299 InChI InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1 C18H18N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18299 InChIKey UOYDZPKQPOLDIR-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -CPD-183 SMILE Oc1cc(cc(O)c1O)C([O-])=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-183 InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-183 InChIKey LNTHITQWFMADLM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18300 SMILE COc1ccc(\C=C2/N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18300 InChI InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11- C18H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18300 InChIKey MWFWGXGLRBDFOQ-WJDWOHSUSA-N Marvin 26.1 7 2026-09-18 -CPD-18301 SMILE COc1ccc(cc1)[C@H]1O[C@@]11N(C)C(=O)c2ccccc2[NH+]=C1[O-] C18H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18301 InChI InChI=1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/t15-,18+/m1/s1 C18H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18301 InChIKey SWIRFBNCYVYLDV-QAPCUYQASA-N Marvin 26.1 7 2026-09-18 -CPD-18302 SMILE COc1ccc(cc1)C1=C([O-])C(=O)Nc2ccccc12 C16H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18302 InChI InChI=1S/C16H13NO3/c1-20-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16(19)15(14)18/h2-9,18H,1H3,(H,17,19)/p-1 C16H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18302 InChIKey MRADUAZPSIKGLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18303 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@@H]4C[C@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-18303 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23+,26-,27-/m1/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-18303 InChIKey AISVMTZASACEBH-RSVMIURYSA-N Marvin 26.1 7 2026-09-18 -CPD-18304 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@H]4C[C@@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-18304 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23-,26+,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-18304 InChIKey AISVMTZASACEBH-YCFXYUOFSA-N Marvin 26.1 7 2026-09-18 -CPD-18305 SMILE CN=C=O C2H3NO 0 Marvin 26.1 7 2026-09-18 -CPD-18305 InChI InChI=1S/C2H3NO/c1-3-2-4/h1H3 C2H3NO 0 Marvin 26.1 7 2026-09-18 -CPD-18305 InChIKey HAMGRBXTJNITHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18306 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-18 -CPD-18306 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 2026-09-18 -CPD-18306 InChIKey YCPXWRQRBFJBPZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18309 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-18309 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-18309 InChIKey HCGFOSJNUODEOH-RULNZFCNSA-K Marvin 26.1 7 2026-09-18 -CPD-1831 SMILE [O-]C(=O)C#CC([O-])=O C4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-1831 InChI InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2 C4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-1831 InChIKey YTIVTFGABIZHHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18310 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C10H13N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-18310 InChI InChI=1S/C10H16N4O6/c1-3(11)8(16)14-4(10(18)19)2-13-9(17)6-5(20-6)7(12)15/h3-6H,2,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t3-,4-,5?,6?/m0/s1 C10H13N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-18310 InChIKey QZCAFCAHKABCMV-LRUBVUKESA-K Marvin 26.1 7 2026-09-18 -CPD-18311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/O)\C=C\C([O-])=N)C([O-])=O C10H14N4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18311 InChI InChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/p-2/b3-2+/t5-,6-/m0/s1 C10H14N4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18311 InChIKey GDQNPKRTTCRUSH-KXQHVCLCSA-L Marvin 26.1 7 2026-09-18 -CPD-18312 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-18312 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-18312 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 -CPD-18313 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)[C@@H](O)[C@H]1O C17H21N8O10P -2 Marvin 26.1 7 2026-09-18 -CPD-18313 InChI InChI=1S/C17H23N8O10P/c18-7(3-21-10(27)2-1-9(19)26)17(30)35-36(31,32)33-4-8-12(28)13(29)16(34-8)25-6-24-11-14(20)22-5-23-15(11)25/h1-2,5-8,12-13,16,28-29H,3-4,18H2,(H2,19,26)(H,21,27)(H,31,32)(H2,20,22,23)/p-2/b2-1+/t7-,8+,12+,13+,16+/m0/s1 C17H21N8O10P -2 Marvin 26.1 7 2026-09-18 -CPD-18313 InChIKey FREFPYUWSJHOPS-ABWGKLGFSA-L Marvin 26.1 7 2026-09-18 -CPD-18314 SMILE [NH3+][C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18314 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3?,4?/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18314 InChIKey LQRXQGMIBGPNBY-WXJVFSNFSA-L Marvin 26.1 7 2026-09-18 -CPD-18317 SMILE [O-]C(=N)\C=C\C([O-])=O C4H3NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-18317 InChI InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-2/b2-1+ C4H3NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-18317 InChIKey FSQQTNAZHBEJLS-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -CPD-18318 SMILE [NH3+][C@@H](CN=C([O-])[C@H]1O[C@@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18318 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3-,4-/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18318 InChIKey LQRXQGMIBGPNBY-HZLVTQRSSA-L Marvin 26.1 7 2026-09-18 -CPD-18319 SMILE [NH3+][C@@H](CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18319 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18319 InChIKey LQRXQGMIBGPNBY-PZGQECOJSA-L Marvin 26.1 7 2026-09-18 -CPD-18320 SMILE Cc1ccc2nc[nH]c2c1 C8H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-18320 InChI InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-18320 InChIKey RWXZXCZBMQPOBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18321 SMILE COc1ccc2nc[nH]c2c1 C8H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18321 InChI InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18321 InChIKey ILMHAGCURJPNRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18323 SMILE Cc1nc(N)c2ncnc2[nH]1 C6H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-18323 InChI InChI=1S/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-18323 InChIKey SMADWRYCYBUIKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18324 SMILE [Co+9].ON=O.C[C@@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-18 -CPD-18324 InChI InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+9;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-;;/m0../s1 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-18 -CPD-18324 InChIKey JQUJPKQDKJXFOF-QBOHGLHMSA-L Marvin 26.1 7 2026-09-18 -CPD-18325 SMILE CC(=O)N1C2N3[C@@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18325 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25-/m0/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-18325 InChIKey TXNJQKDZOVFCAQ-XTBBCBASSA-N Marvin 26.1 7 2026-09-18 -CPD-18326 SMILE CC(C)(C=C)[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1[NH+]=C3[O-] C23H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18326 InChI InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23-/m0/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18326 InChIKey AVLMMDWEIUEKEK-IAZWUMQMSA-N Marvin 26.1 7 2026-09-18 -CPD-18327 SMILE CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)N=C1[O-])c23 C17H22N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18327 InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/p-1/t12-,16-/m0/s1 C17H22N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18327 InChIKey LUZOFMGZMUZSSK-LRDDRELGSA-M Marvin 26.1 7 2026-09-18 -CPD-18328 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18328 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27-/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18328 InChIKey KISDGNGREAJPQR-OICBGKIFSA-M Marvin 26.1 7 2026-09-18 -CPD-18329 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18329 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18329 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-18 -CPD-1833 SMILE CC(C)C(C)\C=C\C(C)C1CCC2C3=CCC4(O)CC(O)CCC4(C)C3CCC12C C28H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-1833 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+ C28H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-1833 InChIKey KKCUYJKFHVZXJO-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 -CPD-18330 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18330 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27+/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18330 InChIKey KISDGNGREAJPQR-QOAWAWRESA-M Marvin 26.1 7 2026-09-18 -CPD-18331 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(O)C(C)=C)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18331 InChI InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/p-1/t19-,22?,25-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18331 InChIKey RLQWNZUFDRUTMZ-LERHOHMLSA-M Marvin 26.1 7 2026-09-18 -CPD-18332 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(C\C=C\C(C)(C)O)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18332 InChI InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/p-1/b12-9+/t19-,24-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18332 InChIKey VMLLPMJDAXPWAA-PIKNDIPASA-M Marvin 26.1 7 2026-09-18 -CPD-18333 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H](CO)Cc1c[nH]c2ccccc12 C17H25N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18333 InChI InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 C17H25N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18333 InChIKey OQYFURUBPANIIX-BBRMVZONSA-N Marvin 26.1 7 2026-09-18 -CPD-18334 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2C1=O C11H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18334 InChI InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18334 InChIKey UZSCBEJDBQICON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(=O)c2ccccc2C1=O C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18335 InChI InChI=1S/C32H40N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,43-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18335 InChIKey KRTWUKMEBIWAFS-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-18337 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18337 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18337 InChIKey PEYTUVXFLCCGCC-FENHPFPBSA-M Marvin 26.1 7 2026-09-18 -CPD-18338 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18338 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18338 InChIKey PEYTUVXFLCCGCC-YYGVREGISA-M Marvin 26.1 7 2026-09-18 -CPD-18339 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18339 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18339 InChIKey PEYTUVXFLCCGCC-YGHSORLUSA-M Marvin 26.1 7 2026-09-18 -CPD-1834 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1834 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1834 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-18 -CPD-18340 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18340 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18340 InChIKey HQINLFPKZPQGGD-ZVYOULDASA-M Marvin 26.1 7 2026-09-18 -CPD-18341 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18341 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18341 InChIKey HQINLFPKZPQGGD-HRLBTMOQSA-M Marvin 26.1 7 2026-09-18 -CPD-18342 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C(C)C)C=C C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18342 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)24-21(28)14-22-23-19(15-30-25(23)24)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18342 InChIKey SPQULBFESHXGLU-ZVYOULDASA-M Marvin 26.1 7 2026-09-18 -CPD-18343 SMILE CCCCC1CC[C@](C)(C=C)c2cc3N(C)[C@@H](C(C)C)C([O-])=N[C@H](COC)Cc4c[nH]c(c12)c34 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18343 InChI InChI=1S/C29H43N3O2/c1-8-10-11-19-12-13-29(5,9-2)22-15-23-25-20(16-30-26(25)24(19)22)14-21(17-34-7)31-28(33)27(18(3)4)32(23)6/h9,15-16,18-19,21,27,30H,2,8,10-14,17H2,1,3-7H3,(H,31,33)/p-1/t19?,21-,27-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18343 InChIKey IKXWBYYIFHCADB-JERLRFNLSA-M Marvin 26.1 7 2026-09-18 -CPD-18344 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(C)(O)C(C)C)C=C C28H42N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18344 InChI InChI=1S/C28H43N3O3/c1-9-27(6,12-13-28(7,34)18(4)5)21-10-11-22-23-19(15-29-24(21)23)14-20(16-32)30-26(33)25(17(2)3)31(22)8/h9-11,15,17-18,20,25,29,32,34H,1,12-14,16H2,2-8H3,(H,30,33)/p-1/t20-,25-,27-,28?/m0/s1 C28H42N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18344 InChIKey SGRJIMVSBPLGOV-BMNPVRIOSA-M Marvin 26.1 7 2026-09-18 -CPD-18345 SMILE ON(CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C(=O)\C=C\CCCCCCCCCC[*] C38H56N5O10 0 Marvin 26.1 7 2026-09-18 -CPD-18346 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18346 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18346 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 -CPD-18348 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 -CPD-18348 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 -CPD-18348 InChIKey LWSYATLSXCUNTB-WHXUGTBJSA-L Marvin 26.1 7 2026-09-18 -CPD-18350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18350 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18350 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-18 -CPD-18351 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18351 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-,16-14-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18351 InChIKey GLZNXLKBZKJBCJ-NAFNZUQFSA-L Marvin 26.1 7 2026-09-18 -CPD-18352 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C37H69O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18352 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18352 InChIKey YDFKTEAAIYLUQP-JUOLSMOWSA-L Marvin 26.1 7 2026-09-18 -CPD-18353 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18353 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/p-2/b15-13-,16-14-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18353 InChIKey LMYYBYHAZAFVTR-RLSIPVDZSA-L Marvin 26.1 7 2026-09-18 -CPD-18355 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18355 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18355 InChIKey KISJWPWNABZPGN-RUNXRXMXSA-K Marvin 26.1 7 2026-09-18 -CPD-18356 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18356 InChI InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-/t38-,39-,43-,44-,45-/m1/s1 C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18356 InChIKey SUOOPPGQEZMSRO-YYYJYVQQSA-K Marvin 26.1 7 2026-09-18 -CPD-18357 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18357 InChI InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13-16,33-34,38-39,43-45,52-53H,3-12,17-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-,16-14-/t38-,39-,43-,44-,45-/m1/s1 C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18357 InChIKey ULTWNYMRCNQYCB-XVIJQODFSA-K Marvin 26.1 7 2026-09-18 -CPD-18358 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18358 InChI InChI=1S/C44H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h14,16,31-32,36-37,41-43,50-51H,3-13,15,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/b16-14-/t36-,37-,41-,42-,43-/m1/s1 C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18358 InChIKey PQSHMALAWALIIC-AQQMHQMHSA-K Marvin 26.1 7 2026-09-18 -CPD-18359 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18359 InChI InChI=1S/C38H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39H,3-13,15,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b16-14-/t35-,36+/m0/s1 C38H71O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18359 InChIKey RCAKEXBGCGLMOX-DCQLZOMZSA-K Marvin 26.1 7 2026-09-18 -CPD-1836 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1836 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-18 -CPD-1836 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-18 -CPD-18360 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18360 InChI InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b15-13-/t37-,38+/m0/s1 C40H75O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18360 InChIKey BMNRKKFJIDDAOJ-GPJPVTGXSA-K Marvin 26.1 7 2026-09-18 -CPD-18361 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18361 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/p-1/b16-14-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18361 InChIKey NOFOTAHTYLXZNV-DCQLZOMZSA-M Marvin 26.1 7 2026-09-18 -CPD-18362 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18362 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/p-1/b15-13-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18362 InChIKey ADYWCMPUNIVOEA-GPJPVTGXSA-M Marvin 26.1 7 2026-09-18 -CPD-18363 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18363 InChI InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34-35H,3-13,15,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/b16-14-/t34-,35+/m1/s1 C38H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18363 InChIKey SQYNOJCBJMSMAA-DPQCVDONSA-M Marvin 26.1 7 2026-09-18 -CPD-18364 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18364 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,36-37H,3-12,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-,16-14-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18364 InChIKey NYEULIFCOVEHLP-SOOGBIBMSA-M Marvin 26.1 7 2026-09-18 -CPD-18365 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18365 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18365 InChIKey DHTAMDRFOGPYHA-FXBTWRSESA-M Marvin 26.1 7 2026-09-18 -CPD-18366 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18366 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,38-39H,3-12,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b15-13-,16-14-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-18366 InChIKey CZIBEPMLQVZXGD-DGQMPYMMSA-M Marvin 26.1 7 2026-09-18 -CPD-18367 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18367 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18367 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-18 -CPD-18368 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18368 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36,40H2,1-2H3,(H,43,44)/b15-13-,16-14-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18368 InChIKey SPKIMNVTCJNMOI-RLSIPVDZSA-N Marvin 26.1 7 2026-09-18 -CPD-18369 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C39H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18369 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18369 InChIKey LYJWNHGFGVVCAO-IEHWZJNJSA-N Marvin 26.1 7 2026-09-18 -CPD-18370 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C41H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18370 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39H,3-12,17-38,42H2,1-2H3,(H,45,46)/b15-13-,16-14-/t39-/m1/s1 C41H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18370 InChIKey FXSMMNUNFDTUMS-NCDRPEBGSA-N Marvin 26.1 7 2026-09-18 -CPD-18371 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C38H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18371 InChI InChI=1S/C38H74NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-37(40)44-32-36(33-46-48(42,43)45-30-29-39)47-38(41)28-24-20-17-18-22-26-35-31-34(35)25-21-8-6-4-2/h34-36H,3-33,39H2,1-2H3,(H,42,43)/t34?,35?,36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18371 InChIKey XMJNEOHBOWKSJE-QAVQJDDCSA-N Marvin 26.1 7 2026-09-18 -CPD-18372 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18372 InChI InChI=1S/C40H78NO8P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-19-16-17-20-24-28-37-33-36(37)27-23-8-6-4-2/h36-38H,3-35,41H2,1-2H3,(H,44,45)/t36?,37?,38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-18372 InChIKey ONPGMNQDNUEGRF-QYZZXKJTSA-N Marvin 26.1 7 2026-09-18 -CPD-18373 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C39H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18373 InChI InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/p-1/t34?,35?,36-,37+/m0/s1 C39H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18373 InChIKey JWIOKCJPLNKYBQ-IUMVPMKHSA-M Marvin 26.1 7 2026-09-18 -CPD-18374 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC C77H144O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-18374 InChI InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h25-26,29-30,71-73,78H,5-24,27-28,31-70H2,1-4H3,(H,83,84)(H,85,86)/p-2/b29-25-,30-26-/t72-,73-/m1/s1 C77H144O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-18374 InChIKey JUCXSYKLUQLDIW-KGVAMPRLSA-L Marvin 26.1 7 2026-09-18 -CPD-18375 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC C75H140O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-18375 InChI InChI=1S/C75H142O17P2/c1-5-9-13-17-19-21-23-25-27-29-31-37-45-53-72(77)85-61-70(91-74(79)55-47-39-33-35-43-51-67-57-65(67)49-41-15-11-7-3)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(62-86-73(78)54-46-38-32-30-28-26-24-22-20-18-14-10-6-2)92-75(80)56-48-40-34-36-44-52-68-58-66(68)50-42-16-12-8-4/h65-71,76H,5-64H2,1-4H3,(H,81,82)(H,83,84)/p-2/t65?,66?,67?,68?,69?,70-,71-/m1/s1 C75H140O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-18375 InChIKey JXLAWMNOGOIEDA-MCVMKDRLSA-L Marvin 26.1 7 2026-09-18 -CPD-18376 SMILE Oc1cccc(c1)-c1c(O)c(O)nc2ccccc12 C15H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-18376 InChI InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19) C15H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-18376 InChIKey QIJIOTTYIGBOQA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18377 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])C11OC1c1cccc(O)c1 C17H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18377 InChI InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22) C17H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18377 InChIKey BDDNYDPRCCDQQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18379 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-18 -CPD-18379 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-18 -CPD-18379 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-18 -CPD-18380 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C33H61O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18380 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H2,36,37,38)/p-2/b15-13-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18380 InChIKey ALDWDBNWDITVID-UFOOELKISA-L Marvin 26.1 7 2026-09-18 -CPD-18381 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC1=C C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18381 InChI InChI=1S/C15H24O/c1-11-5-7-14(3,8-6-11)15(4)10-13(16)9-12(15)2/h5,13,16H,2,6-10H2,1,3-4H3/t13?,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18381 InChIKey AFQODABBNISGQW-DMJDIKPUSA-N Marvin 26.1 7 2026-09-18 -CPD-18382 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-18382 InChI InChI=1S/C15H24O2/c1-11-4-6-13(2,7-5-11)14(3)8-12(16)9-15(14)10-17-15/h4,12,16H,5-10H2,1-3H3/t12?,13-,14-,15?/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-18382 InChIKey OUMLCLRVFWXQRX-PIOWNMBXSA-N Marvin 26.1 7 2026-09-18 -CPD-18383 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-18383 InChI InChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-18383 InChIKey HSNDHTWRPMEHJK-XGBAVSCCSA-N Marvin 26.1 7 2026-09-18 -CPD-18384 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)C(O)C11CO1 C15H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-18384 InChI InChI=1S/C15H24O4/c1-9-4-5-13(2,11(17)6-9)14(3)7-10(16)12(18)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10?,11?,12?,13-,14+,15?/m0/s1 C15H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-18384 InChIKey WGOGDSNCSQGSSF-ZLMXSUKOSA-N Marvin 26.1 7 2026-09-18 -CPD-18385 SMILE C[C@@]1(CC(O)C(O)C11CO1)[C@@]1(C)CCC(C)(O)CC1O C15H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-18385 InChI InChI=1S/C15H26O5/c1-12(19)4-5-13(2,10(17)7-12)14(3)6-9(16)11(18)15(14)8-20-15/h9-11,16-19H,4-8H2,1-3H3/t9?,10?,11?,12?,13-,14+,15?/m0/s1 C15H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-18385 InChIKey RVVHFCQZGLCNHT-WPGIIJABSA-N Marvin 26.1 7 2026-09-18 -CPD-18387 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18387 InChI InChI=1S/C42H75N3O15P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-38(47)58-34(31-55-37(46)27-25-23-21-19-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h13,15,29-30,34-35,39-41,48-49H,3-12,14,16-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/b15-13-/t34-,35-,39-,40-,41-/m1/s1 C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18387 InChIKey IEQRVXJXFRABNB-SWSSVWPPSA-K Marvin 26.1 7 2026-09-18 -CPD-18388 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18388 InChI InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-3/t32-,33-,37-,38-,39-/m1/s1 C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18388 InChIKey ICFWXMWHAMIZGF-WNAWUNHNSA-K Marvin 26.1 7 2026-09-18 -CPD-18390 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18390 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18390 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-18 -CPD-18391 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18391 InChI InChI=1S/C42H77N3O15P2/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-37(46)55-31-34(58-38(47)28-26-24-22-20-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h29-30,34-35,39-41,48-49H,3-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/t34-,35-,39-,40-,41-/m1/s1 C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18391 InChIKey MWEWPNQHSHYEQH-HUKRWTLJSA-K Marvin 26.1 7 2026-09-18 -CPD-18392 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C36H68O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18392 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)/p-1/b15-13-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18392 InChIKey XCTIWOKWRYGEOE-RMXHKZMYSA-M Marvin 26.1 7 2026-09-18 -CPD-18393 SMILE 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InChI=1S/C41H79O10P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)30-26-22-19-16-17-20-24-28-37-31-36(37)27-23-8-6-4-2/h36-39,42-43H,3-35H2,1-2H3,(H,46,47)/p-1/t36?,37?,38-,39+/m0/s1 C41H78O10P -1 Marvin 26.1 7 2026-09-18 -CPD-18406 InChIKey SVTCSHZHAPWHDA-NIJRPICPSA-M Marvin 26.1 7 2026-09-18 -CPD-18407 SMILE C.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe] CH6Fe8S9 0 Marvin 26.1 7 2026-09-18 -CPD-18407 InChI InChI=1S/CH4.8Fe.3H2S.6HS/h1H4;;;;;;;;;3*1H2;6*1H CH6Fe8S9 0 Marvin 26.1 7 2026-09-18 -CPD-18407 InChIKey NYQNNEMOWCUWMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18408 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O3 0 Marvin 26.1 7 2026-09-18 -CPD-18408 InChI InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15?/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-18 -CPD-18408 InChIKey ICJDGHMOMSQSLB-PYMBJFBLSA-N 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26.1 7 2026-09-18 -CPD-18426 InChI InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17?/m1/s1 C17H22O8 0 Marvin 26.1 7 2026-09-18 -CPD-18426 InChIKey XGCUCFKWVIWWNW-IZEYKREJSA-N Marvin 26.1 7 2026-09-18 -CPD-18427 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)(C33CO3)[C@@]2(CO)[C@H](O)C1=O C15H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-18427 InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15?/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-18427 InChIKey UKOTXHQERFPCBU-XLYGLCRNSA-N Marvin 26.1 7 2026-09-18 -CPD-18428 SMILE CC1=C[C@H]2O[C@@H]3CC[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-18428 InChI InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15?/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/p-1/b5-4+,8-6+,9-7-/t16-,17-,18-,21+,22-,23?/m1/s1 C23H27O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18430 InChIKey FVRDNLIUSWSBCT-UFZXEYFSSA-M Marvin 26.1 7 2026-09-18 -CPD-18431 SMILE C.O.O.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[MoH2] CH12Fe7MoO2S9 0 Marvin 26.1 7 2026-09-18 -CPD-18431 InChI InChI=1S/CH4.7Fe.Mo.2H2O.3H2S.6HS.2H/h1H4;;;;;;;;;5*1H2;6*1H;; CH12Fe7MoO2S9 0 Marvin 26.1 7 2026-09-18 -CPD-18431 InChIKey BQYNBVFOJWIEPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18432 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18432 InChI InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34)/p-1/b13-12-,17-14+/t16-,18+,22?,23+,25-,26?/m1/s1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18432 InChIKey FYBGSKAWXCBCIQ-WRUBCGJGSA-M Marvin 26.1 7 2026-09-18 -CPD-18433 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18433 InChI InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/p-1/b14-13-,18-15+/t17-,19+,23?,24+,26-,27?/m1/s1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-18 -CPD-18433 InChIKey BIBQKWSSQXEIHK-YIVCCVPUSA-M Marvin 26.1 7 2026-09-18 -CPD-18434 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C([O-])=N[C@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C29H42ClNO9 -2 Marvin 26.1 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O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)[n+]1cc2C(O)=[S][Ni]3SC(=O)c(c1)c23 C12H11NNiO9PS2 -1 Marvin 26.1 7 2026-09-18 -CPD-18437 SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c(O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C31H45N6O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18437 InChI InChI=1S/C31H46N6O8/c1-15(2)23-30(43)37-13-9-10-20(37)29(42)35(7)14-21(38)36(8)25(16(3)4)31(44)45-18(6)24(28(41)33-23)34-27(40)19-12-11-17(5)26(39)22(19)32/h11-12,15-16,18,20,23-25,39H,9-10,13-14,32H2,1-8H3,(H,33,41)(H,34,40)/p-1/t18-,20+,23-,24+,25+/m1/s1 C31H45N6O8 -1 Marvin 26.1 7 2026-09-18 -CPD-18437 InChIKey IDANITFECICAJB-MPKZYAHHSA-M Marvin 26.1 7 2026-09-18 -CPD-18438 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18438 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18438 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -CPD-18439 SMILE CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)C21CO1 C17H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-18439 InChI InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17?/m1/s1 C17H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-18439 InChIKey HNEGCRMUYSKRRR-DAUWQXBBSA-N Marvin 26.1 7 2026-09-18 -CPD-18440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/C=C/C=C/C([O-])=O C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-18440 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h3-8,15-17,22-24,28,41-42H,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/m1/s1 C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-18440 InChIKey LOSREJIQKHGNJQ-SVYASFHVSA-H Marvin 26.1 7 2026-09-18 -CPD-18441 SMILE Cc1ccc2c(NC(O)C3CC(\C=C\C([O-])=N)=CN3C2=O)c1O C16H16N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18441 InChI InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/p-1/b5-3+ C16H16N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18441 InChIKey VGQOVCHZGQWAOI-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -CPD-18442 SMILE C[NH2+][C@H]1[C@H](C)O[C@@H](Oc2cc3c(N[C@H](O)[C@@H]4CC(\C=C\C)=CN4C3=O)c(O)c2C)[C@H](O)[C@]1(C)O C24H34N3O7 1 Marvin 26.1 7 2026-09-18 -CPD-18442 InChI InChI=1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/p+1/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1 C24H34N3O7 1 Marvin 26.1 7 2026-09-18 -CPD-18442 InChIKey RAGFPHFDFVNLCG-INYQBOQCSA-O Marvin 26.1 7 2026-09-18 -CPD-18443 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18443 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18443 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CPD-18444 SMILE CC([C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-18444 InChI InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7?,11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-18444 InChIKey CZSQAYAIWDEOSA-QRIDDKLISA-N Marvin 26.1 7 2026-09-18 -CPD-18445 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C63H85N12O16 -3 Marvin 26.1 7 2026-09-18 -CPD-18445 InChI InChI=1S/C63H88N12O16/c1-17-31(8)50-63(88)90-34(11)45(56(81)66-43(28(2)3)60(85)75-25-19-21-38(75)59(84)71(14)27-40(77)73(50)16)68-54(79)36-23-22-32(9)52-47(36)65-48-41(42(64)51(78)33(10)53(48)91-52)55(80)69-46-35(12)89-62(87)49(30(6)7)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)61(86)44(29(4)5)67-57(46)82/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/p-3/t31?,34-,35-,37+,38+,43-,44-,45+,46+,49+,50+/m1/s1 C63H85N12O16 -3 Marvin 26.1 7 2026-09-18 -CPD-18445 InChIKey HQWNESCGZSFTLC-ZNQLDNRDSA-K Marvin 26.1 7 2026-09-18 -CPD-18446 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)CC)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C64H87N12O16 -3 Marvin 26.1 7 2026-09-18 -CPD-18446 InChI InChI=1S/C64H90N12O16/c1-17-31(7)50-63(88)90-35(11)46(57(82)67-44(29(3)4)61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(50)15)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(32(8)18-2)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(30(5)6)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/p-3/t31?,32?,35-,36-,38+,39+,44-,45-,46+,47+,50+,51+/m1/s1 C64H87N12O16 -3 Marvin 26.1 7 2026-09-18 -CPD-18446 InChIKey OWKMYPSDYWQMIY-OWHAZWHLSA-K Marvin 26.1 7 2026-09-18 -CPD-18447 SMILE CC1=C2Oc3c(C)ccc(C([O-])=O)c3N=C2C(C([O-])=O)=C(N)C1=O C16H10N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18447 InChI InChI=1S/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)/p-2 C16H10N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18447 InChIKey KXRMREPJUITWDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18448 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-18448 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-18448 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-18 -CPD-18449 SMILE Cc1ccc(cc1)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C18H20N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-18449 InChI InChI=1S/C18H20N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1 C18H20N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-18449 InChIKey NVRMEESAIWUFLI-LSCFUAHRSA-N Marvin 26.1 7 2026-09-18 -CPD-18451 SMILE COc1cc(ccc1C)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18451 InChI InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18451 InChIKey CEAVPXDEPGAVDA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18452 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -CPD-18452 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -CPD-18452 InChIKey LHJPHMKIGRLKDR-VDPNAHCISA-N Marvin 26.1 7 2026-09-18 -CPD-18453 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18453 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18453 InChIKey ZJOSXOOPEBJBMC-RQBQOESKSA-K Marvin 26.1 7 2026-09-18 -CPD-18454 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18454 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18454 InChIKey ZJOSXOOPEBJBMC-XLDWROFCSA-K Marvin 26.1 7 2026-09-18 -CPD-18455 SMILE C[C@@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18455 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9+,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18455 InChIKey ZJOSXOOPEBJBMC-DUNHYASQSA-K Marvin 26.1 7 2026-09-18 -CPD-18456 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18456 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7+,8-,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18456 InChIKey NRXWTRNYICXMBF-GWNKYQEYSA-M Marvin 26.1 7 2026-09-18 -CPD-18458 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18458 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18458 InChIKey KCAODEOZHCZEBC-ZMTKCKNSSA-J Marvin 26.1 7 2026-09-18 -CPD-18460 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18460 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18460 InChIKey KCAODEOZHCZEBC-FXIUTZCOSA-J Marvin 26.1 7 2026-09-18 -CPD-18461 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-18461 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-18461 InChIKey WQZGKKKJIJFFOK-ZSNZIGRDSA-N Marvin 26.1 7 2026-09-18 -CPD-18462 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18462 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18462 InChIKey FUUMLYWEEZBCQR-GOGQOHCTSA-K Marvin 26.1 7 2026-09-18 -CPD-18464 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-18464 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15+,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-18 -CPD-18464 InChIKey XTZJKGIMUFZFBV-QAEQFDFKSA-I Marvin 26.1 7 2026-09-18 -CPD-18465 SMILE C[C@H]1CC(O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-18 -CPD-18465 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18?,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-18 -CPD-18465 InChIKey MWYYLZRWWNBROW-HAHMYURFSA-N Marvin 26.1 7 2026-09-18 -CPD-18466 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)\C=C3\[C@@H](C)CC[C@@H]3\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18466 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/b19-11-,23-16-/t18-,20-,21+,22+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18466 InChIKey HVZVENPVUYEHDQ-IDNJTVEMSA-N Marvin 26.1 7 2026-09-18 -CPD-18467 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CCC3=C)\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18467 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/b19-11-/t18-,21+,22+,23+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18467 InChIKey LEKZSODPLNANJP-HSUIKMJQSA-N Marvin 26.1 7 2026-09-18 -CPD-18468 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)C[C@H]2[C@H]1CC\C(C)=C\CCC2=C C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18468 InChI InChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/b20-13+,21-12+/t23-,24-,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18468 InChIKey KEWHXPJNBRKPIV-YCRSHSPUSA-N Marvin 26.1 7 2026-09-18 -CPD-18469 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18469 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13+/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-18469 InChIKey ZJOSXOOPEBJBMC-RDDKKDHWSA-K Marvin 26.1 7 2026-09-18 -CPD-18470 SMILE C[C@H]1CCC2=C(C)CC[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-18470 InChI InChI=1S/C20H32/c1-13-6-8-16-17-18(3,4)10-11-19(17,5)12-20(16)14(2)7-9-15(13)20/h14,16-17H,6-12H2,1-5H3/t14-,16-,17+,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-18470 InChIKey WFXPJSKWJXCYJM-TWRRNRRFSA-N Marvin 26.1 7 2026-09-18 -CPD-18471 SMILE COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C21H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-18471 InChI InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3/t14-,15+,17-,20-,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-18471 InChIKey PYIWJULOBQCXEN-ZCTIPADRSA-N Marvin 26.1 7 2026-09-18 -CPD-18472 SMILE CC12OC(=O)C(Cl)C1OC(=O)C2Cl C7H6Cl2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18472 InChI InChI=1S/C7H6Cl2O4/c1-7-3(9)6(11)12-4(7)2(8)5(10)13-7/h2-4H,1H3 C7H6Cl2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18472 InChIKey KLEBNLYFOJVEMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18473 SMILE CC1=CC(Cl)(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18473 InChI InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18473 InChIKey FWNSMLHCALJOPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18475 SMILE CC(C([O-])=O)C1(Cl)OC(=O)C(Cl)=C1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18475 InChI InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18475 InChIKey BPZDQHNUFMZFMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18476 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18476 InChI InChI=1S/C6H4Cl2O4/c7-4(5(10)11)6(8)2-1-3(9)12-6/h1-2,4H,(H,10,11)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18476 InChIKey SDQUHKGJIQHYHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18478 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C(Cl)=C1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18478 InChI InChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18478 InChIKey SLIIQDRTGIAUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18481 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)OC(=O)[C@@H]1O C6H9O8S -1 Marvin 26.1 7 2026-09-18 -CPD-18481 InChI InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O8S -1 Marvin 26.1 7 2026-09-18 -CPD-18481 InChIKey YOMAOVCVRGQULE-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 -CPD-18482 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O9S -2 Marvin 26.1 7 2026-09-18 -CPD-18482 InChI InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/p-2/t2-,3-,4+,5-/m1/s1 C6H10O9S -2 Marvin 26.1 7 2026-09-18 -CPD-18482 InChIKey SBCIXDBITAKZCS-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 -CPD-18483 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)CS([O-])(=O)=O C6H8O8S -2 Marvin 26.1 7 2026-09-18 -CPD-18483 InChI InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/p-2/t3-,5+/m0/s1 C6H8O8S -2 Marvin 26.1 7 2026-09-18 -CPD-18483 InChIKey COLOZALSGXIPJV-WVZVXSGGSA-L Marvin 26.1 7 2026-09-18 -CPD-18484 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COC(C)=O C17H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-18484 InChI InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ C17H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-18484 InChIKey ZGIGZINMAOQWLX-NCZFFCEISA-N Marvin 26.1 7 2026-09-18 -CPD-18488 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-18488 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-18488 InChIKey OTKJDMGTUTTYMP-QZTJIDSGSA-O Marvin 26.1 7 2026-09-18 -CPD-18489 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18489 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18489 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-18 -CPD-18490 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18490 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18490 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-18 -CPD-18491 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18491 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18491 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 -CPD-18492 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18492 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18492 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-18 -CPD-18493 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18493 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18493 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-18 -CPD-18494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18494 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18494 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-18 -CPD-18495 SMILE COc1cc2[nH]cnc2cc1C C9H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18495 InChI InChI=1S/C9H10N2O/c1-6-3-7-8(11-5-10-7)4-9(6)12-2/h3-5H,1-2H3,(H,10,11) C9H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18495 InChIKey NTRDUQMAJNJZAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18497 SMILE Oc1ccc2nc[nH]c2c1 C7H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18497 InChI InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9) C7H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18497 InChIKey KRKSOBREFNTJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18498 SMILE CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O7 0 Marvin 26.1 7 2026-09-18 -CPD-18498 InChI InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15-,16?,17?,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-18 -CPD-18498 InChIKey AUGQEEXBDZWUJY-SJMWEYMPSA-N Marvin 26.1 7 2026-09-18 -CPD-185 SMILE O\C(=C/C(=C/C([O-])=O)/C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-18 -CPD-185 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- C7H3O7 -3 Marvin 26.1 7 2026-09-18 -CPD-185 InChIKey QWLUKZXOQAQUFQ-QEFWFIIXSA-K Marvin 26.1 7 2026-09-18 -CPD-18502 SMILE CC(=O)OC[C@]12CC(O)C(C)=CC1OC1[C@@H](C[C@@]2(C)C11CO1)OC(C)=O C19H26O7 0 Marvin 26.1 7 2026-09-18 -CPD-18502 InChI InChI=1S/C19H26O7/c1-10-5-15-18(6-13(10)22,8-23-11(2)20)17(4)7-14(25-12(3)21)16(26-15)19(17)9-24-19/h5,13-16,22H,6-9H2,1-4H3/t13?,14-,15?,16?,17-,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-18 -CPD-18502 InChIKey OMBCNOXJYCTBAT-ORLMPQSVSA-N Marvin 26.1 7 2026-09-18 -CPD-18503 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)CC2(C)C32CO2)C=C1C C22H32O7 0 Marvin 26.1 7 2026-09-18 -CPD-18503 InChI InChI=1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17?,19?,20?,21-,22?/m1/s1 C22H32O7 0 Marvin 26.1 7 2026-09-18 -CPD-18503 InChIKey QIEPESYLHXEYLK-TZTBJABISA-N Marvin 26.1 7 2026-09-18 -CPD-18504 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](O)C2(C)C32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-18504 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-18504 InChIKey PNKLMTPXERFKEN-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-18 -CPD-18505 SMILE CC(=O)OC[C@]12C[C@H](O)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O8 0 Marvin 26.1 7 2026-09-18 -CPD-18505 InChI InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16?,17?,18+,19?/m0/s1 C19H26O8 0 Marvin 26.1 7 2026-09-18 -CPD-18505 InChIKey TVZHDVCTOCZDNE-MPNYEMCZSA-N Marvin 26.1 7 2026-09-18 -CPD-18506 SMILE CCC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C22H30O9 0 Marvin 26.1 7 2026-09-18 -CPD-18506 InChI InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H30O9 0 Marvin 26.1 7 2026-09-18 -CPD-18506 InChIKey ZSGWJLBSFZRJAT-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-18 -CPD-18507 SMILE CC(C)C(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C23H32O9 0 Marvin 26.1 7 2026-09-18 -CPD-18507 InChI InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16?,17+,18+,19?,21?,22+,23?/m0/s1 C23H32O9 0 Marvin 26.1 7 2026-09-18 -CPD-18507 InChIKey CZZOBJORBLRBLT-YFNLWJCCSA-N Marvin 26.1 7 2026-09-18 -CPD-18508 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@H](O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-18508 InChI InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-18508 InChIKey IBTBZLYRNUPSAW-HWKIJRFISA-N Marvin 26.1 7 2026-09-18 -CPD-18510 SMILE C[C@H]1CCC([C@H]2C=C(C)CC[C@@H]12)=C(C)C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-18510 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-18510 InChIKey YBEONGKDMARZSS-AEGPPILISA-N Marvin 26.1 7 2026-09-18 -CPD-18511 SMILE C[C@@H]1CCC(O)([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18511 InChI InChI=1S/C15H24O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9,12-14,16H,1,5-8H2,2-4H3/t12-,13+,14+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18511 InChIKey CUVJTROTJRHROZ-CXJJLCSMSA-N Marvin 26.1 7 2026-09-18 -CPD-18512 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(O)OC1(C)C C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-18512 InChI InChI=1S/C8H16O5/c1-8(2)6(12-3)4(9)5(10)7(11)13-8/h4-7,9-11H,1-3H3/t4-,5+,6+,7?/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-18512 InChIKey JHZJVBXDHGYVLJ-CUWOBHIPSA-N Marvin 26.1 7 2026-09-18 -CPD-18513 SMILE [NH3+][C@@H](Cc1cncn1P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-18513 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-18513 InChIKey VOHVXLVXSYAFOA-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -CPD-18514 SMILE [NH3+][C@@H](Cc1cn(cn1)P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-18514 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-18514 InChIKey MOYPZVWCTBPWEH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -CPD-18517 SMILE COc1ccc(C[O])cc1OC C9H11O3 0 Marvin 26.1 7 2026-09-18 -CPD-18517 InChI InChI=1S/C9H11O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 C9H11O3 0 Marvin 26.1 7 2026-09-18 -CPD-18517 InChIKey QXYPKMKZEZSVGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18518 SMILE COc1cc([*])ccc1OC(CO)C(O)c1ccc(O[*])c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-18 -CPD-18522 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18522 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18522 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18523 SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18523 InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18523 InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18526 SMILE Cc1cc2nc[nH]c2cc1O C8H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18526 InChI InChI=1S/C8H8N2O/c1-5-2-6-7(3-8(5)11)10-4-9-6/h2-4,11H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18526 InChIKey OGWAVYOQIIYPHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18527 SMILE CC1=CN([C@H]2CC[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O7P -3 Marvin 26.1 7 2026-09-18 -CPD-18527 InChI InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-3/t7-,8+/m0/s1 C10H12N2O7P -3 Marvin 26.1 7 2026-09-18 -CPD-18527 InChIKey WVNRRNJFRREKAR-JGVFFNPUSA-K Marvin 26.1 7 2026-09-18 -CPD-18528 SMILE CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)N=C1[O-] C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18528 InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18528 InChIKey XKKCQTLDIPIRQD-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 -CPD-18529 SMILE CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-18529 InChI InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-18529 InChIKey IJVLHLCOMOKFHH-DURRTVQMSA-N Marvin 26.1 7 2026-09-18 -CPD-18530 SMILE CSC1SCC2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)C1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18530 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18530 InChIKey AUJXLBOHYWTPFV-RQLJINDISA-K Marvin 26.1 7 2026-09-18 -CPD-18532 SMILE Nc1ccccc1C(=O)[C@H](O)[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18532 InChI InChI=1S/C10H12N2O4/c11-6-4-2-1-3-5(6)8(13)9(14)7(12)10(15)16/h1-4,7,9,14H,11-12H2,(H,15,16)/t7-,9+/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-18532 InChIKey MEMLLRTVGBILJW-IONNQARKSA-N Marvin 26.1 7 2026-09-18 -CPD-18533 SMILE Oc1cc2ccccc2nc1C([O-])=O C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18533 InChI InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18533 InChIKey WHKZBVQIMVUGIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18534 SMILE [O-]C(=O)c1cnc2ccccc2n1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18534 InChI InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18534 InChIKey UPUZGXILYFKSGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18536 SMILE OC1=C(Nc2ccccc2C1=O)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18536 InChI InChI=1S/C10H7NO4/c12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,13H,(H,11,12)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-18536 InChIKey KOPSWXCGBMDQDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18537 SMILE Nc1ccccc1N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C10H10N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18537 InChI InChI=1S/C10H12N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7-8,12-13H,11H2,(H,14,15)(H,16,17)/p-2/t7-,8+/m0/s1 C10H10N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18537 InChIKey OQWVUTOBHZSTIG-JGVFFNPUSA-L Marvin 26.1 7 2026-09-18 -CPD-18538 SMILE [NH3+][C@@H]([C@@H](O)c1c[nH]c2ccccc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18538 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-18538 InChIKey ITFHGBKXKUVKBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-18 -CPD-18539 SMILE [NH3+][C@@H]([C@@H](O)C(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-18539 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)10(16)9(15)6-3-1-2-4-7(6)13-5-14/h1-5,8,10,16H,12H2,(H,13,14)(H,17,18)/t8-,10+/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-18539 InChIKey GADDUKLGJYJXSL-WCBMZHEXSA-N Marvin 26.1 7 2026-09-18 -CPD-18540 SMILE CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 -CPD-18540 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2/t29-,30-,31+,32+,33+,34+/m0/s1 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-18 -CPD-18540 InChIKey UPGGKUQISSWRJJ-XLTUSUNSSA-L Marvin 26.1 7 2026-09-18 -CPD-18541 SMILE CC(C)[C@@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18541 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18541 InChIKey GULVULFEAVZHHC-SZZROTLHSA-K Marvin 26.1 7 2026-09-18 -CPD-18542 SMILE CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 -CPD-18542 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-18 -CPD-18542 InChIKey HBQDLHJADJTNRK-LIXMYSHJSA-L Marvin 26.1 7 2026-09-18 -CPD-18544 SMILE Nc1ccccc1C(=O)[C@@H](O)C(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18544 InChI InChI=1S/C10H9NO5/c11-6-4-2-1-3-5(6)7(12)8(13)9(14)10(15)16/h1-4,8,13H,11H2,(H,15,16)/p-1/t8-/m1/s1 C10H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-18544 InChIKey PCVZOUHDIANFHY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -CPD-18545 SMILE Nc1ccccc1N[C@H](C([O-])=O)C(=O)C([O-])=O C10H8N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18545 InChI InChI=1S/C10H10N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7,12H,11H2,(H,14,15)(H,16,17)/p-2/t7-/m0/s1 C10H8N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-18545 InChIKey BXFXMCOBZOIJKC-ZETCQYMHSA-L Marvin 26.1 7 2026-09-18 -CPD-18546 SMILE Nc1ccccc1NCC(=O)C([O-])=O C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18546 InChI InChI=1S/C9H10N2O3/c10-6-3-1-2-4-7(6)11-5-8(12)9(13)14/h1-4,11H,5,10H2,(H,13,14)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18546 InChIKey PMZXRQOQGVQMFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18547 SMILE [O-]C(=O)C1=Nc2ccccc2NC1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18547 InChI InChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2,(H,12,13)/p-1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18547 InChIKey BSADSAHKXJFJFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18548 SMILE C[C@@H]([C@H]([NH3+])C([O-])=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O)[C@H](O)c1ccc(O)cn1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-18 -CPD-18548 InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/p-2/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-18 -CPD-18548 InChIKey WWJFFVUVFNBJTN-VHDFTHOZSA-L Marvin 26.1 7 2026-09-18 -CPD-18549 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18549 InChI InChI=1S/C50H64N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38(24-76)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-18 -CPD-18549 InChIKey QYMSXAXODPEORA-SZZROTLHSA-K Marvin 26.1 7 2026-09-18 -CPD-18550 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cnc3ccccc3n2)[C@@H](O)[C@H]1O C19H18N7O8P 0 Marvin 26.1 7 2026-09-18 -CPD-18550 InChI InChI=1S/C19H18N7O8P/c20-16-13-17(23-7-22-16)26(8-24-13)18-15(28)14(27)12(33-18)6-32-35(30,31)34-19(29)11-5-21-9-3-1-2-4-10(9)25-11/h1-5,7-8,12,14-15,18,27-28H,6H2,(H,30,31)(H2,20,22,23)/t12-,14-,15-,18-/m1/s1 C19H18N7O8P 0 Marvin 26.1 7 2026-09-18 -CPD-18550 InChIKey VMJWEICPCDRXQL-SCFUHWHPSA-N Marvin 26.1 7 2026-09-18 -CPD-18552 SMILE [O-]C(=O)C1=NC2C=CSC2C=C1 C8H6NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-18552 InChI InChI=1S/C8H7NO2S/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h1-5,7H,(H,10,11)/p-1 C8H6NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-18552 InChIKey SPUVZMLGQHMUSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18553 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(C)\CC\C=C(C)\CC[C@@H]21 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18553 InChI InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -CPD-18553 InChIKey JFQLHYSXZPELNV-LNYIGJDBSA-N Marvin 26.1 7 2026-09-18 -CPD-18554 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(CO)\CC\C=C(C)\CC[C@@H]21 C25H40O 0 Marvin 26.1 7 2026-09-18 -CPD-18554 InChI InChI=1S/C25H40O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,21-23,26H,1,6,8-10,12-17H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H40O 0 Marvin 26.1 7 2026-09-18 -CPD-18554 InChIKey LMGXWBXLQIDGJE-GXMWUZMMSA-N Marvin 26.1 7 2026-09-18 -CPD-18555 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C=O C25H38O 0 Marvin 26.1 7 2026-09-18 -CPD-18555 InChI InChI=1S/C25H38O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,17,21-23H,1,6,8-10,12-16H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H38O 0 Marvin 26.1 7 2026-09-18 -CPD-18555 InChIKey LMNFYMYCUVJKKK-GXMWUZMMSA-N Marvin 26.1 7 2026-09-18 -CPD-18556 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18556 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18556 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-18 -CPD-18558 SMILE CSC[C@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC(=O)[C@@H](CSC)N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1[O-] C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-18 -CPD-18558 InChI InChI=1S/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-3/t29-,30-,31+,32+,33+,34+/m0/s1 C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-18 -CPD-18558 InChIKey ZHCCHTJVOZJYMH-XLTUSUNSSA-K Marvin 26.1 7 2026-09-18 -CPD-18559 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2nc3ccccc3cc2[O-])[C@@H](O)[C@H]1O C20H18N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18559 InChI InChI=1S/C20H19N6O9P/c21-17-14-18(23-7-22-17)26(8-24-14)19-16(29)15(28)12(34-19)6-33-36(31,32)35-20(30)13-11(27)5-9-3-1-2-4-10(9)25-13/h1-5,7-8,12,15-16,19,27-29H,6H2,(H,31,32)(H2,21,22,23)/p-1/t12-,15-,16-,19-/m1/s1 C20H18N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18559 InChIKey IINMNZBGBQCPID-BGIGGGFGSA-M Marvin 26.1 7 2026-09-18 -CPD-18560 SMILE CN1[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2[O-])C([O-])=NCC(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C([O-])=NCC1=O C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-18 -CPD-18560 InChI InChI=1S/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/p-3/t27-,28-,29+,30+,31+,32+/m0/s1 C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-18 -CPD-18560 InChIKey UKJDQKDOBHAZPZ-VQKSECAYSA-K Marvin 26.1 7 2026-09-18 -CPD-18561 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18561 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-18561 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18562 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H52O12 0 Marvin 26.1 7 2026-09-18 -CPD-18562 InChI InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H52O12 0 Marvin 26.1 7 2026-09-18 -CPD-18562 InChIKey GLYYYZAOVVFGDK-FJUFGMPQSA-N Marvin 26.1 7 2026-09-18 -CPD-18563 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C([O-])=O C27H51O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18563 InChI InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/p-1/b26-23+/t24-,25-/m0/s1 C27H51O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18563 InChIKey SJZUAPDAKBPNQS-JSMKFMQKSA-M Marvin 26.1 7 2026-09-18 -CPD-18564 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18564 InChI InChI=1S/C48H86N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(2)28-35(3)29-36(4)47(60)76-27-26-50-38(56)24-25-51-45(59)42(58)48(5,6)31-69-75(66,67)72-74(64,65)68-30-37-41(71-73(61,62)63)40(57)46(70-37)55-33-54-39-43(49)52-32-53-44(39)55/h29,32-35,37,40-42,46,57-58H,7-28,30-31H2,1-6H3,(H,50,56)(H,51,59)(H,64,65)(H,66,67)(H2,49,52,53)(H2,61,62,63)/p-5/b36-29+/t34-,35-,37+,40+,41+,42-,46+/m0/s1 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18564 InChIKey WZHGNXKRUDLHOX-DUPGOJFYSA-I Marvin 26.1 7 2026-09-18 -CPD-18565 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCC[*] C53H96O13 0 Marvin 26.1 7 2026-09-18 -CPD-18567 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H]2OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](OC(=O)CCCCCCCCCCCCCC[*])[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@@H]1O C131H237O16 0 Marvin 26.1 7 2026-09-18 -CPD-18568 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C29H57O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18568 InChI InChI=1S/C29H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h26-28H,5-25H2,1-4H3,(H,30,31)/p-1/t26-,27-,28-/m0/s1 C29H57O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18568 InChIKey SZBIWBPFMWQSAU-KCHLEUMXSA-M Marvin 26.1 7 2026-09-18 -CPD-18569 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C30H59O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18569 InChI InChI=1S/C30H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)23-27(3)24-28(4)25-29(5)30(31)32/h26-29H,6-25H2,1-5H3,(H,31,32)/p-1/t26-,27-,28-,29-/m1/s1 C30H59O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18569 InChIKey WHWKFYHCPWFJGC-CXDXLJMYSA-M Marvin 26.1 7 2026-09-18 -CPD-18570 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C32H63O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18570 InChI InChI=1S/C32H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)25-29(3)26-30(4)27-31(5)32(33)34/h28-31H,6-27H2,1-5H3,(H,33,34)/p-1/t28-,29-,30-,31-/m1/s1 C32H63O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18570 InChIKey QFTGBKLLECAONU-OMRVPHBLSA-M Marvin 26.1 7 2026-09-18 -CPD-18571 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18571 InChI InChI=1S/C50H92N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(2)30-37(3)31-38(4)49(62)78-29-28-52-40(58)26-27-53-47(61)44(60)50(5,6)33-71-77(68,69)74-76(66,67)70-32-39-43(73-75(63,64)65)42(59)48(72-39)57-35-56-41-45(51)54-34-55-46(41)57/h34-39,42-44,48,59-60H,7-33H2,1-6H3,(H,52,58)(H,53,61)(H,66,67)(H,68,69)(H2,51,54,55)(H2,63,64,65)/p-5/t36-,37-,38-,39+,42+,43+,44-,48+/m0/s1 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18571 InChIKey KWGSDKMGXNJFMR-PWHGEVOMSA-I Marvin 26.1 7 2026-09-18 -CPD-18572 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18572 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18572 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18573 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18573 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18573 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-18 -CPD-18574 SMILE COc1cc(O)cc(c1)-c1ccccc1 C13H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-18574 InChI InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3 C13H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-18574 InChIKey MFGGGJCBWVBPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18575 SMILE COc1cc(cc(O)c1O)-c1ccccc1 C13H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-18575 InChI InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 C13H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-18575 InChIKey CDSGSEYGSWGVOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18576 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18576 InChI InChI=1S/C51H94N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(2)29-37(3)30-38(4)31-39(5)50(63)79-28-27-53-41(59)25-26-54-48(62)45(61)51(6,7)33-72-78(69,70)75-77(67,68)71-32-40-44(74-76(64,65)66)43(60)49(73-40)58-35-57-42-46(52)55-34-56-47(42)58/h34-40,43-45,49,60-61H,8-33H2,1-7H3,(H,53,59)(H,54,62)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t36-,37-,38-,39-,40-,43-,44-,45+,49-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18576 InChIKey XDTYJHCXTLRSAO-NLRWLONQSA-I Marvin 26.1 7 2026-09-18 -CPD-18577 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18577 InChI InChI=1S/C53H98N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38(2)31-39(3)32-40(4)33-41(5)52(65)81-30-29-55-43(61)27-28-56-50(64)47(63)53(6,7)35-74-80(71,72)77-79(69,70)73-34-42-46(76-78(66,67)68)45(62)51(75-42)60-37-59-44-48(54)57-36-58-49(44)60/h36-42,45-47,51,62-63H,8-35H2,1-7H3,(H,55,61)(H,56,64)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t38-,39-,40-,41-,42-,45-,46-,47+,51-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18577 InChIKey IRQFBHFINSFTGC-TUYCVSMVSA-I Marvin 26.1 7 2026-09-18 -CPD-18578 SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C35H64O4 0 Marvin 26.1 7 2026-09-18 -CPD-18578 InChI InChI=1S/C35H64O4/c1-4-35(39-3)30(2)21-19-20-24-34(38)29-33(37)23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-31-25-27-32(36)28-26-31/h25-28,30,33-38H,4-24,29H2,1-3H3/t30-,33+,34+,35+/m0/s1 C35H64O4 0 Marvin 26.1 7 2026-09-18 -CPD-18578 InChIKey VWBMBYMZZRYHTK-XWISBFJWSA-N Marvin 26.1 7 2026-09-18 -CPD-18579 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C101H181O18 0 Marvin 26.1 7 2026-09-18 -CPD-18580 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC C32H66O3 0 Marvin 26.1 7 2026-09-18 -CPD-18580 InChI InChI=1S/C32H66O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)28-31(34)27-24-23-25-29(3)32(6-2)35-4/h29-34H,5-28H2,1-4H3/t29-,30+,31+,32+/m0/s1 C32H66O3 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C27H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h12-13,23-25H,5-11,14-22H2,1-4H3,(H,28,29)/p-1/b13-12-,26-23+/t24-,25-/m0/s1 C27H49O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18584 InChIKey KPNSOKYZIINHDY-HPSLZBFOSA-M Marvin 26.1 7 2026-09-18 -CPD-18585 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C37H73O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18585 InChI InChI=1S/C37H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(2)24-31(3)25-32(4)26-33(5)27-34(6)28-35(7)29-36(8)37(38)39/h30-36H,9-29H2,1-8H3,(H,38,39)/p-1/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C37H73O2 -1 Marvin 26.1 7 2026-09-18 -CPD-18585 InChIKey UAJVWJCTKBKSGZ-QJCLFNHPSA-M Marvin 26.1 7 2026-09-18 -CPD-18586 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18586 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OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H20O13 0 Marvin 26.1 7 2026-09-18 -CPD-18602 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COC([*])=O)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](OC([*])=O)[C@@H](O)[C@@H]1OC([*])=O C17H17O16 0 Marvin 26.1 7 2026-09-18 -CPD-18603 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C38H76O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18603 InChI InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1 C38H76O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18603 InChIKey BWDAWKXFHWFXEQ-ICHHDKBFSA-M Marvin 26.1 7 2026-09-18 -CPD-18604 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C32H65O4P -2 Marvin 26.1 7 2026-09-18 -CPD-18604 InChI InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)/p-2/t28-,29-,30-,31-,32-/m0/s1 C32H65O4P -2 Marvin 26.1 7 2026-09-18 -CPD-18604 InChIKey WLNOCCJMGSEDAT-XDIGFQIYSA-L Marvin 26.1 7 2026-09-18 -CPD-18605 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO C32H66O 0 Marvin 26.1 7 2026-09-18 -CPD-18605 InChI InChI=1S/C32H66O/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-33/h28-33H,7-27H2,1-6H3/t28-,29-,30-,31-,32-/m0/s1 C32H66O 0 Marvin 26.1 7 2026-09-18 -CPD-18605 InChIKey DCMRHNLNXHZWIX-XDIGFQIYSA-N Marvin 26.1 7 2026-09-18 -CPD-18606 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18606 InChI InChI=1S/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/p-5/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18606 InChIKey XEQRLCPNMYHQRE-LSJFIEPISA-I Marvin 26.1 7 2026-09-18 -CPD-18607 SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H71O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18608 SMILE CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H72O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18608 InChI InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/p-1/t27-,28-,29-,30-,31-,32+,33+,34-,35-,36+/m0/s1 C36H72O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18608 InChIKey VRRCSSDFDKJMMB-MMDAAWKASA-M Marvin 26.1 7 2026-09-18 -CPD-18609 SMILE CCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C37H74O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18609 InChI InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/p-1/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37+/m0/s1 C37H74O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18609 InChIKey UEKNJOPNIRUJDK-AGFMWDODSA-M Marvin 26.1 7 2026-09-18 -CPD-1861 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 -CPD-1861 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-18 -CPD-1861 InChIKey NPTAQBFHUNRJAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18610 SMILE CCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C39H78O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18610 InChI InChI=1S/C39H79O9P/c1-7-8-9-10-11-12-18-30(2)19-13-20-31(3)21-14-22-32(4)23-15-24-33(5)25-16-26-34(6)27-17-28-46-49(44,45)48-39-38(43)37(42)36(41)35(29-40)47-39/h30-43H,7-29H2,1-6H3,(H,44,45)/p-1/t30-,31-,32-,33-,34-,35+,36+,37-,38-,39+/m0/s1 C39H78O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18610 InChIKey PAXRZAOQQDPEPJ-MKOUXDNLSA-M Marvin 26.1 7 2026-09-18 -CPD-18611 SMILE CCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C40H80O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18611 InChI InChI=1S/C40H81O9P/c1-7-8-9-10-11-12-13-19-31(2)20-14-21-32(3)22-15-23-33(4)24-16-25-34(5)26-17-27-35(6)28-18-29-47-50(45,46)49-40-39(44)38(43)37(42)36(30-41)48-40/h31-44H,7-30H2,1-6H3,(H,45,46)/p-1/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m0/s1 C40H80O9P -1 Marvin 26.1 7 2026-09-18 -CPD-18611 InChIKey LXDJRQFFCIMYRI-WRJVRHADSA-M Marvin 26.1 7 2026-09-18 -CPD-18612 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C75H142O5 0 Marvin 26.1 7 2026-09-18 -CPD-18613 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC C31H64O3 0 Marvin 26.1 7 2026-09-18 -CPD-18613 InChI InChI=1S/C31H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(34)5-2/h28-34H,4-27H2,1-3H3 C31H64O3 0 Marvin 26.1 7 2026-09-18 -CPD-18613 InChIKey USCKBWYPQYRTMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18614 SMILE 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InChI=1S/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1 C30H46O15 0 Marvin 26.1 7 2026-09-18 -CPD-18619 InChIKey YMXBUWJSZJTWMA-XXBDVHNYSA-N Marvin 26.1 7 2026-09-18 -CPD-1862 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-1862 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-18 -CPD-1862 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-18 -CPD-18621 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD-18621 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD-18621 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-18 -CPD-18623 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18623 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18623 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD-18624 InChI 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InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2/t8-,9-,10+,11+,12+,13-,14-,15+,16-,17-,18+,19-,20-/m0/s1 C20H33NO13 0 Marvin 26.1 7 2026-09-18 -CPD-18792 InChIKey BQUDPJQDCONIAM-BODIBILESA-N Marvin 26.1 7 2026-09-18 -CPD-18794 SMILE O[C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C7H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18794 InChI InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1 C7H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-18794 InChIKey MRLBLQJGXWLBBK-VZFHVOOUSA-L Marvin 26.1 7 2026-09-18 -CPD-18795 SMILE OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-18795 InChI InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 C7H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-18795 InChIKey PJPGMULJEYSZBS-VZFHVOOUSA-N Marvin 26.1 7 2026-09-18 -CPD-18796 SMILE 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C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18798 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18798 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M Marvin 26.1 7 2026-09-18 -CPD-18799 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -CPD-18799 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -CPD-18799 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-18 -CPD-188 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C55H90O 0 Marvin 26.1 7 2026-09-18 -CPD-188 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H90O 0 Marvin 26.1 7 2026-09-18 -CPD-188 InChIKey TXKJNHBRVLCYFX-RDQGWRCRSA-N Marvin 26.1 7 2026-09-18 -CPD-18800 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -CPD-18800 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-18 -CPD-18800 InChIKey XSOLDPYUICCHJX-UZUDEGBHSA-L Marvin 26.1 7 2026-09-18 -CPD-18804 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H114N14O41 -4 Marvin 26.1 7 2026-09-18 -CPD-18805 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H58N7O21 -2 Marvin 26.1 7 2026-09-18 -CPD-18806 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20 -2 Marvin 26.1 7 2026-09-18 -CPD-18807 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C129H203N14O47P2 -6 Marvin 26.1 7 2026-09-18 -CPD-18808 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-18 -CPD-18808 InChI InChI=1S/C92H151N7O27P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-120-127(116,117)126-128(118,119)125-92-80(97-72(17)103)84(83(77(56-101)123-92)124-91-79(96-71(16)102)82(106)81(105)76(55-100)122-91)121-70(15)86(108)94-68(13)85(107)99-75(90(114)115)51-52-78(104)98-74(50-28-49-73(93)89(112)113)87(109)95-69(14)88(110)111/h29,31,33,35,37,39,41,43,45,47,53,68-70,73-77,79-84,91-92,100-101,105-106H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,93H2,1-17H3,(H,94,108)(H,95,109)(H,96,102)(H,97,103)(H,98,104)(H,99,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-10/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,70+,73+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,91-,92+/m0/s1 C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-18 -CPD-18808 InChIKey ZJUCBLJPWMJPPP-FBTIMHPGSA-D Marvin 26.1 7 2026-09-18 -CPD-18809 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C36H54N7O20 -2 Marvin 26.1 7 2026-09-18 -CPD-1881 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1c[nH]c2ccccc12 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-1881 InChI InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/p-2 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-1881 InChIKey IDPCCZAHFVRMNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18811 SMILE CC(C)[C@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-18811 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-18811 InChIKey OGLDWXZKYODSOB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-18812 SMILE CC(C)[C@@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-18812 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-18812 InChIKey OGLDWXZKYODSOB-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -CPD-18813 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-18813 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-18 -CPD-18813 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-18 -CPD-18815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC(=O)[C@@H]([NH3+])CCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C44H88N2O11P 1 Marvin 26.1 7 2026-09-18 -CPD-18815 InChI InChI=1S/C44H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(48)53-37-40(57-43(49)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-56-58(51,52)55-36-39(47)35-54-44(50)41(46)31-29-30-34-45/h39-41,47H,3-38,45-46H2,1-2H3,(H,51,52)/p+1/t39-,40+,41-/m0/s1 C44H88N2O11P 1 Marvin 26.1 7 2026-09-18 -CPD-18815 InChIKey IKYFVWXVCARWQS-HMVVSKLPSA-O Marvin 26.1 7 2026-09-18 -CPD-18816 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-18816 InChI InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38-,39+,40-,41+/m1/s1 C41H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-18816 InChIKey DFUALJIUMYYHRG-JUDHQOGESA-N Marvin 26.1 7 2026-09-18 -CPD-18817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C47H88O15 0 Marvin 26.1 7 2026-09-18 -CPD-18817 InChI InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(50)57-33-35(59-39(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-47-45(43(55)41(53)37(32-49)61-47)62-46-44(56)42(54)40(52)36(31-48)60-46/h35-37,40-49,52-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46-,47+/m1/s1 C47H88O15 0 Marvin 26.1 7 2026-09-18 -CPD-18817 InChIKey OYTDNTCWNTUTNP-RYJALDHCSA-N Marvin 26.1 7 2026-09-18 -CPD-18819 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18819 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18819 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-18 -CPD-18820 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18820 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18820 InChIKey WTSQHJYZDLRRNB-WZRVWTAJSA-I Marvin 26.1 7 2026-09-18 -CPD-18821 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18821 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18821 InChIKey IQGCDPWHEHJEGO-ABDXREKHSA-I Marvin 26.1 7 2026-09-18 -CPD-18823 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18823 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18823 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-18 -CPD-18825 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18825 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18825 InChIKey KNVADAPHVNKTEP-CIGXQKLNSA-M Marvin 26.1 7 2026-09-18 -CPD-18826 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18826 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18826 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-18 -CPD-18830 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18830 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18830 InChIKey KNVADAPHVNKTEP-AQHAYLOVSA-M Marvin 26.1 7 2026-09-18 -CPD-18831 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18831 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18831 InChIKey DDGZATCAACOBPH-NAUAOZFASA-I Marvin 26.1 7 2026-09-18 -CPD-18832 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18832 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-18832 InChIKey WTSQHJYZDLRRNB-ALVMJZEASA-I Marvin 26.1 7 2026-09-18 -CPD-18833 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-18833 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-18833 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18834 SMILE CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C16H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-18834 InChI InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 C16H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-18834 InChIKey HTVITOHKHWFJKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18835 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F C15H10F6O2 0 Marvin 26.1 7 2026-09-18 -CPD-18835 InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H C15H10F6O2 0 Marvin 26.1 7 2026-09-18 -CPD-18835 InChIKey ZFVMWEVVKGLCIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18836 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-18 -CPD-18836 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-18 -CPD-18836 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18837 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-18837 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-18837 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 -CPD-18840 SMILE CCC1:C(C):C2:C:C3:C(C(C)=O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)C(C(=O)OC)C2=O):[N]:17)[N]:4:3 C35H35MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-18841 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C33H31MgN4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18842 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C34H33MgN4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18843 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CCC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C35H35MgN4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18844 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC(C)C):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C36H37MgN4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-18845 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C36H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18846 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C35H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18848 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C34H37MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18849 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C33H35MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18850 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C48H60MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18851 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C49H62MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18852 SMILE CCCC1:C(C):C2:C:C3:C(C(C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C50H64MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18853 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C51H64MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18854 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-18854 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-18854 InChIKey YAPXSYXFLHDPCK-ZNHPEVNCSA-N Marvin 26.1 7 2026-09-18 -CPD-18855 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-18855 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-18855 InChIKey YAPXSYXFLHDPCK-NANKYBSHSA-N Marvin 26.1 7 2026-09-18 -CPD-18856 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-18856 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-18856 InChIKey RIVKDDXPCFBMOV-PZSVDHCGSA-N Marvin 26.1 7 2026-09-18 -CPD-18857 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-18857 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-18857 InChIKey RIVKDDXPCFBMOV-PTDQARIVSA-N Marvin 26.1 7 2026-09-18 -CPD-18858 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18859 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H62MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18860 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C35H39MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18861 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18862 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18863 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C50H64MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18864 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H66MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18865 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H66MgN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18866 SMILE 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CCC1:C(C=O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H60MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18872 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H64MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18873 SMILE CCCC1:C(C=O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H64MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18874 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(CO):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H39MgN4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18875 SMILE CCC1:C(CO):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18876 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18877 SMILE CCCC1:C(CO):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O5 -1 Marvin 26.1 7 2026-09-18 -CPD-18878 SMILE C\C(CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)=C/CO C20H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-18878 InChI InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16?,17-,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-18878 InChIKey LEOHDQKUMQKLMP-YHOUDPESSA-N Marvin 26.1 7 2026-09-18 -CPD-18879 SMILE 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C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 -CPD-18898 SMILE C=CC1:C(C=O):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 -CPD-18899 SMILE *OC(=O)CC[C@@H]1C2:C3:C4:C(:C(C):C5:C:C6:C(CC):C(C):C7:C:C8:C(C=C):C(C):C9:C:C(:[N]:2->[Mg](<-[N]:7:6)([N]:9:8)[N]:5:4)[C@H]1C)C(=O)C3C(=O)OC C35H35MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-189 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OC2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16P -2 Marvin 26.1 7 2026-09-18 -CPD-18900 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-18901 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-18901 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-18901 InChIKey MRVYFOANPDTYBY-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 -CPD-18902 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-18902 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-18902 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-18 -CPD-18903 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O 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OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-18913 InChI InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-18913 InChIKey UQBIAGWOJDEOMN-WHFFQBEVSA-N Marvin 26.1 7 2026-09-18 -CPD-18914 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18914 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-18914 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18915 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18915 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-18915 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-18916 SMILE [O-]C(=O)CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC[NH+](CC([O-])=O)CC([O-])=O C14H20N3O10 -3 Marvin 26.1 7 2026-09-18 -CPD-18916 InChI InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3 C14H20N3O10 -3 Marvin 26.1 7 2026-09-18 -CPD-18916 InChIKey QPCDCPDFJACHGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-18918 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-18918 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-18918 InChIKey NXVBEBMQKUAPPU-XCMWOKOZSA-L Marvin 26.1 7 2026-09-18 -CPD-18919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18919 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-18919 InChIKey SCFVSUDUNSGQKA-XMNZDZCHSA-J Marvin 26.1 7 2026-09-18 -CPD-18920 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18920 InChI InChI=1S/C75H125NO20P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-89-97(85,86)96-98(87,88)95-74-67(76-62(14)79)71(69(83)66(49-78)91-74)93-75-72(70(84)68(82)65(48-77)92-75)94-73-64(81)47-63(80)61(13)90-73/h25,27,29,31,33,35,37,39,41,43,45,61,63-75,77-78,80-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,76,79)(H,85,86)(H,87,88)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63-,64-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-18920 InChIKey QHVXMEIKVUFKBR-YMIPJOMJSA-K Marvin 26.1 7 2026-09-18 -CPD-18923 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-18923 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-18923 InChIKey LUWKGSHFDJJDAJ-LOVVWNRFSA-N Marvin 26.1 7 2026-09-18 -CPD-18924 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-18924 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-18924 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-18 -CPD-18925 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-18925 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-18925 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 -CPD-18926 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-18926 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-18926 InChIKey RZRPTBIGEANTGU-IRIMSJTPSA-N Marvin 26.1 7 2026-09-18 -CPD-18928 SMILE CC1=C(CCC([O-])=O)C(=O)N=C1[O-] C8H7NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-18928 InChI InChI=1S/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h2-3H2,1H3,(H,10,11)(H,9,12,13)/p-2 C8H7NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-18928 InChIKey ZAFOEDODWZIXMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-18929 SMILE CC1=C(CCC([O-])=O)C([O-])=N\C1=C/c1[nH]c(\C=C2/N=C([O-])C(C=C)=C2C)c(C=C)c1C C24H22N3O4 -3 Marvin 26.1 7 2026-09-18 -CPD-18929 InChI InChI=1S/C24H25N3O4/c1-6-15-12(3)18(10-19-14(5)17(24(31)27-19)8-9-22(28)29)25-21(15)11-20-13(4)16(7-2)23(30)26-20/h6-7,10-11,25H,1-2,8-9H2,3-5H3,(H,26,30)(H,27,31)(H,28,29)/p-3/b19-10-,20-11- C24H22N3O4 -3 Marvin 26.1 7 2026-09-18 -CPD-18929 InChIKey UGHFLNCLMPTZEQ-PZRYXVKFSA-K Marvin 26.1 7 2026-09-18 -CPD-18931 SMILE CCOC(=O)[C@H](O)CC(C)C C8H16O3 0 Marvin 26.1 7 2026-09-18 -CPD-18931 InChI InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 -CPD-18931 InChIKey QRHOWVDPHIXNEN-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -CPD-18932 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-18 -CPD-18932 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-18 -CPD-18932 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 -CPD-18933 SMILE C[C@@H](C1OC(=N)NC1=O)c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18933 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11?/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-18933 InChIKey JMQXZRUQJGJVSC-DKSCNQEISA-N Marvin 26.1 7 2026-09-18 -CPD-18934 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18934 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-18934 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-18 -CPD-18935 SMILE NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-18935 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h1,3-4H,2,7H2,(H,11,12)(H4,8,9,10)/p+1/b3-1+/t4-/m0/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-18935 InChIKey FVSQXMGZDMFDEJ-REJIZHKJSA-O Marvin 26.1 7 2026-09-18 -CPD-18937 SMILE C[C@@H]([C@H](O)C([O-])=NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H23N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-18937 InChI InChI=1S/C18H23N5O4/c1-10(12-9-22-14-7-3-2-5-11(12)14)15(24)16(25)23-18(20)21-8-4-6-13(19)17(26)27/h2-5,7-10,13,15,22,24H,6,19H2,1H3,(H,26,27)(H3,20,21,23,25)/b8-4+/t10-,13+,15+/m1/s1 C18H23N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-18937 InChIKey XIEXSAVJORFUFN-UMVKEKTISA-N Marvin 26.1 7 2026-09-18 -CPD-18938 SMILE [NH3+][C@@H](CCC=[NH2+])C([O-])=O C5H11N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-18938 InChI InChI=1S/C5H10N2O2/c6-3-1-2-4(7)5(8)9/h3-4,6H,1-2,7H2,(H,8,9)/p+1/t4-/m0/s1 C5H11N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-18938 InChIKey DIKLYCVDFLTLOP-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -CPD-18940 SMILE C[C@@H](C1O\C(NC1=O)=N/C=C/C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H20N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18940 InChI InChI=1S/C18H20N4O4/c1-10(12-9-21-14-7-3-2-5-11(12)14)15-16(23)22-18(26-15)20-8-4-6-13(19)17(24)25/h2-5,7-10,13,15,21H,6,19H2,1H3,(H,24,25)(H,20,22,23)/b8-4+/t10-,13+,15?/m1/s1 C18H20N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-18940 InChIKey GGLQZFFIKIHKDX-TWDAYZHJSA-N Marvin 26.1 7 2026-09-18 -CPD-18941 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18941 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18941 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18942 SMILE Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18942 InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-18942 InChIKey NLZUEZXRPGMBCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18943 SMILE CCc1cccc(CC)c1N(C)C(=O)CCl C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18943 InChI InChI=1S/C13H18ClNO/c1-4-10-7-6-8-11(5-2)13(10)15(3)12(16)9-14/h6-8H,4-5,9H2,1-3H3 C13H18ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18943 InChIKey COXKRNKDNQYHRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18945 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18945 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18945 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18946 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-18 -CPD-18946 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-18 -CPD-18946 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18948 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18948 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18948 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18949 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18949 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18949 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18950 SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18950 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18950 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18951 SMILE CCCOCCN(C(=O)CCl)c1c(C)cccc1CC C16H24ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18951 InChI InChI=1S/C16H24ClNO2/c1-4-10-20-11-9-18(15(19)12-17)16-13(3)7-6-8-14(16)5-2/h6-8H,4-5,9-12H2,1-3H3 C16H24ClNO2 0 Marvin 26.1 7 2026-09-18 -CPD-18951 InChIKey GMDBXHNSCSJZLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -CPD-18955 InChIKey ZROZUVJQGAITPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18956 SMILE CCCCOC=O C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18956 InChI InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-18956 InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18957 SMILE CCCOC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18957 InChI InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-18957 InChIKey KFNNIILCVOLYIR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18958 SMILE CCOC=O C3H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-18958 InChI InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-18958 InChIKey WBJINCZRORDGAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18959 SMILE COC=O C2H4O2 0 Marvin 26.1 7 2026-09-18 -CPD-18959 InChI InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 C2H4O2 0 Marvin 26.1 7 2026-09-18 -CPD-18959 InChIKey TZIHFWKZFHZASV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18960 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18960 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-18960 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-18961 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18961 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18961 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-18 -CPD-18962 SMILE COc1cc(\C=C\C=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18962 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18962 InChIKey GWCSSLSMGCFIFR-LNFBDUAVSA-N Marvin 26.1 7 2026-09-18 -CPD-18963 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18963 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18963 InChIKey FHYQIQMSODIFCP-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 -CPD-18964 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C=O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18964 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-18964 InChIKey WJCNWNKOLJMKJE-ZMOFONSMSA-M Marvin 26.1 7 2026-09-18 -CPD-18965 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H]([C@H](Oc12)c1ccc(O)c(OC)c1)C([O-])=O C20H16O8 -2 Marvin 26.1 7 2026-09-18 -CPD-18965 InChI InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-18 -CPD-18965 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-18 -CPD-18966 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18966 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ C20H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-18966 InChIKey KUSXBOZNRPQEON-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-18967 SMILE COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18967 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-18967 InChIKey GWCSSLSMGCFIFR-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 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-CPD-19102 InChIKey IZJBZSNXJLOCHK-VMHMYJSPSA-M Marvin 26.1 7 2026-09-18 -CPD-19103 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-19103 InChI InChI=1S/C14H12N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-5,8,12,15H,6H2,(H,17,18)(H,19,20)/p-2/t8-,12+/m1/s1 C14H10N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-19103 InChIKey CUYPWOPOBAHCCE-PELKAZGASA-L Marvin 26.1 7 2026-09-18 -CPD-19104 SMILE [O-]C(=O)C1=CC=CC2=Nc3c(N[C@@H]12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-19104 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,11,16H,(H,17,18)(H,19,20)/p-2/t11-/m0/s1 C14H8N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-19104 InChIKey INPMVLIHPFWVLB-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -CPD-19105 SMILE [O-]C(=O)[C@@H]1C=CCC2=Nc3ccccc3N[C@@H]12 C13H11N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19105 InChI 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InChI=1S/C21H36O13/c1-9(2)5-13(25)31-16-12(7-23)30-20(17(15(16)27)32-19(29)10(3)4)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 C21H36O13 0 Marvin 26.1 7 2026-09-18 -CPD-19121 InChIKey SABRDYAPMPTIAT-FXCDUNLXSA-N Marvin 26.1 7 2026-09-18 -CPD-19122 SMILE CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1O C34H60O14 0 Marvin 26.1 7 2026-09-18 -CPD-19122 InChI InChI=1S/C34H60O14/c1-6-8-9-10-11-12-13-14-15-16-25(38)45-31-27(40)23(18-35)47-34(31,20-37)48-33-28(41)30(46-32(42)22(5)7-2)29(24(19-36)43-33)44-26(39)17-21(3)4/h21-24,27-31,33,35-37,40-41H,6-20H2,1-5H3/t22?,23-,24-,27-,28-,29-,30-,31+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-18 -CPD-19122 InChIKey GLHMEFATBWIJIR-YUOBEJEYSA-N Marvin 26.1 7 2026-09-18 -CPD-19123 SMILE CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(CO)O[C@H]1O[C@H](CO)[C@@H](OC(=O)CC(C)C)[C@H](OC(=O)C(C)CC)[C@H]1OC(C)=O C36H62O15 0 Marvin 26.1 7 2026-09-18 -CPD-19123 InChI InChI=1S/C36H62O15/c1-7-9-10-11-12-13-14-15-16-17-27(41)48-33-29(43)25(19-37)50-36(33,21-39)51-35-32(45-24(6)40)31(49-34(44)23(5)8-2)30(26(20-38)46-35)47-28(42)18-22(3)4/h22-23,25-26,29-33,35,37-39,43H,7-21H2,1-6H3/t23?,25-,26-,29-,30-,31+,32-,33+,35-,36+/m1/s1 C36H62O15 0 Marvin 26.1 7 2026-09-18 -CPD-19123 InChIKey IOLOYIOKSKTZEJ-JBZCSEOXSA-N Marvin 26.1 7 2026-09-18 -CPD-19124 SMILE CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C32H54O15 0 Marvin 26.1 7 2026-09-18 -CPD-19124 InChI InChI=1S/C32H54O15/c1-9-19(8)30(40)45-28-26(39)31(42-20(13-33)27(28)43-23(36)11-17(4)5)47-32(15-34)29(44-24(37)12-18(6)7)25(38)21(46-32)14-41-22(35)10-16(2)3/h16-21,25-29,31,33-34,38-39H,9-15H2,1-8H3/t19?,20-,21-,25-,26-,27-,28-,29+,31-,32+/m1/s1 C32H54O15 0 Marvin 26.1 7 2026-09-18 -CPD-19124 InChIKey ARDBGAXJBHFKTL-QXNFOFCISA-N Marvin 26.1 7 2026-09-18 -CPD-19125 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -CPD-19125 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m1/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -CPD-19125 InChIKey UQDJGEHQDNVPGU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-19126 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -CPD-19126 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-18 -CPD-19126 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-19128 SMILE [Fe+3].CC1=CC(=O)N(O)CCCC([NH3+])C(=O)OCCC(C)=CC(=O)N(O)CCCC([NH3+])C(=O)OCC\C(C)=C/C(=O)N(O)CCCC(N)C(=O)OCC1 C33H56FeN6O12 5 Marvin 26.1 7 2026-09-18 -CPD-19128 InChI InChI=1S/C33H54N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3;/q;+3/p+2/b22-19-,23-21-,24-20-; C33H56FeN6O12 5 Marvin 26.1 7 2026-09-18 -CPD-19128 InChIKey RPYRPYOFJKIBBH-BBXZRSJSSA-P Marvin 26.1 7 2026-09-18 -CPD-19129 SMILE C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1 C24H34N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-19129 InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2 C24H34N2O4 2 Marvin 26.1 7 2026-09-18 -CPD-19129 InChIKey JIWUESGGKYLPPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-1913 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1913 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-1913 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-18 -CPD-19130 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1OC(=O)CC(C)C C31H54O14 0 Marvin 26.1 7 2026-09-18 -CPD-19130 InChI InChI=1S/C31H54O14/c1-5-6-7-8-9-10-11-12-13-14-23(36)42-28-26(39)30(41-22(17-33)27(28)43-24(37)15-19(2)3)45-31(18-34)29(40-20(4)35)25(38)21(16-32)44-31/h19,21-22,25-30,32-34,38-39H,5-18H2,1-4H3/t21-,22-,25-,26-,27-,28-,29+,30-,31+/m1/s1 C31H54O14 0 Marvin 26.1 7 2026-09-18 -CPD-19130 InChIKey ZAOQZIXHXYWKEC-WQWWKYESSA-N Marvin 26.1 7 2026-09-18 -CPD-19131 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C33H58O14 0 Marvin 26.1 7 2026-09-18 -CPD-19131 InChI InChI=1S/C33H58O14/c1-6-7-8-9-10-11-12-13-14-15-24(37)43-29-27(40)32(42-23(18-35)28(29)44-25(38)16-20(2)3)47-33(19-36)30(45-31(41)21(4)5)26(39)22(17-34)46-33/h20-23,26-30,32,34-36,39-40H,6-19H2,1-5H3/t22-,23-,26-,27-,28-,29-,30+,32-,33+/m1/s1 C33H58O14 0 Marvin 26.1 7 2026-09-18 -CPD-19131 InChIKey BBEFLKRIFVIFJA-JLHPCIOUSA-N Marvin 26.1 7 2026-09-18 -CPD-19132 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)CC)O[C@H](CO)[C@H]1OC(=O)CC(C)C C34H60O14 0 Marvin 26.1 7 2026-09-18 -CPD-19132 InChI InChI=1S/C34H60O14/c1-6-8-9-10-11-12-13-14-15-16-25(38)44-30-28(41)33(43-24(19-36)29(30)45-26(39)17-21(3)4)48-34(20-37)31(27(40)23(18-35)47-34)46-32(42)22(5)7-2/h21-24,27-31,33,35-37,40-41H,6-20H2,1-5H3/t22?,23-,24-,27-,28-,29-,30-,31+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-18 -CPD-19132 InChIKey DSXMYNCNZGDREU-YUOBEJEYSA-N Marvin 26.1 7 2026-09-18 -CPD-19133 SMILE OCC(=O)[C@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19133 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19133 InChIKey WUVPHPUDYOVMOE-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -CPD-19134 SMILE OCC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19134 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19134 InChIKey WUVPHPUDYOVMOE-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -CPD-19135 SMILE OC[C@@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19135 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19135 InChIKey TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -CPD-19136 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19136 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19136 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -CPD-19138 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19138 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19138 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-18 -CPD-19144 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19144 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19144 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 -CPD-19147 SMILE CCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19147 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19147 InChIKey JPIHVKICKVPFFY-TWAFKMGKSA-I Marvin 26.1 7 2026-09-18 -CPD-19148 SMILE CCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19148 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,20-22,26-28,32,43-44H,4-8,11-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19148 InChIKey RCVJZGBRLGUTKT-CGGPSVLLSA-I Marvin 26.1 7 2026-09-18 -CPD-19150 SMILE CCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19150 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19150 InChIKey ZSJRXHRCABOSNC-SHJPOGNXSA-I Marvin 26.1 7 2026-09-18 -CPD-19151 SMILE CCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19151 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t21-,22+,26+,27+,28-,32+/m0/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19151 InChIKey AYORDFMYYBNSBO-QCCSJADRSA-I Marvin 26.1 7 2026-09-18 -CPD-19153 SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19153 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19153 InChIKey VKLHSLOWDWGVGP-CGGPSVLLSA-I Marvin 26.1 7 2026-09-18 -CPD-19154 SMILE CCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19154 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-24,28-30,34,43,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19154 InChIKey WGCARZJTIJIWSL-JCJYIPITSA-I Marvin 26.1 7 2026-09-18 -CPD-19155 SMILE CCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19155 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-26,30-32,36,45,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19155 InChIKey ZIRSQPAPHGZDIL-VSCXGISKSA-I Marvin 26.1 7 2026-09-18 -CPD-19157 SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19157 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-22,24,28-30,34,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19157 InChIKey BEPLLRGJVXAEJI-TWAFKMGKSA-I Marvin 26.1 7 2026-09-18 -CPD-19158 SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19158 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-24,26,30-32,36,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19158 InChIKey JDNARGYWMLYADA-MDMKAECGSA-I Marvin 26.1 7 2026-09-18 -CPD-19159 SMILE CCCCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19159 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19159 InChIKey SCDXBWNPJAGEEK-KBOAXVDLSA-I Marvin 26.1 7 2026-09-18 -CPD-19160 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19160 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19160 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-18 -CPD-19161 SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19161 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,14-15,22-24,28-30,34,45-46H,4-8,11-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19161 InChIKey MWKSUVQQMPJTPP-DTPVMWFYSA-I Marvin 26.1 7 2026-09-18 -CPD-19162 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19162 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19162 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-18 -CPD-19163 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19163 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19163 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-18 -CPD-19167 SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19167 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19167 InChIKey BUCIFQOXNYHEOO-YDGGZUKGSA-I Marvin 26.1 7 2026-09-18 -CPD-19168 SMILE CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19168 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19168 InChIKey KZLHPKRIEDLQGG-SQUPIXLDSA-I Marvin 26.1 7 2026-09-18 -CPD-19169 SMILE CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19169 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19169 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-18 -CPD-19170 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19170 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19170 InChIKey YQARRKBGBKPBCX-DVZFGLDUSA-I Marvin 26.1 7 2026-09-18 -CPD-19171 SMILE CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19171 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19171 InChIKey LHAYYTCFPMUQNR-DFXYPYGHSA-I Marvin 26.1 7 2026-09-18 -CPD-19172 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19172 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19172 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-18 -CPD-19175 SMILE C\C(=C/CO)\C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-19175 InChI InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h7-8,10,16-17,21-22H,6,9,11-14H2,1-5H3/b8-7+,15-10+/t16-,17+,19-,20+/m0/s1 C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-19175 InChIKey AFWRJOYNLMVZQO-GMFATLNBSA-N Marvin 26.1 7 2026-09-18 -CPD-19177 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(=O)CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19177 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19177 InChIKey AODYJUNLDJOADV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-18 -CPD-19178 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(O)=CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19178 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19178 InChIKey UDOBICLZEKUKCV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-18 -CPD-19179 SMILE O[C@H]1[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]1(O)[C@H]1NC3=C(NC(=[NH2+])N=C3O)N21 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD-19179 InChI InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t2-,4+,7-,8+,10+/m1/s1 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD-19179 InChIKey HRBCPXBJAWPPIC-FLISOKMQSA-K Marvin 26.1 7 2026-09-18 -CPD-19180 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-19180 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-19180 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19181 SMILE COP(=O)(O[*])O[*] CH3O4P 0 Marvin 26.1 7 2026-09-18 -CPD-19182 SMILE COP(=O)(O[*])O[*] CH3O4P 0 Marvin 26.1 7 2026-09-18 -CPD-19185 SMILE [O-]P(=O)(O[*])O[*] O4P -1 Marvin 26.1 7 2026-09-18 -CPD-19186 SMILE COC1=NC(=O)N(C=C1C)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19187 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19187 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19187 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19188 SMILE [*]OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O[*] C20H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-19189 SMILE COC(=O)c1ccc(cc1)C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-19189 InChI InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-19189 InChIKey WOZVHXUHUFLZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19191 SMILE O[C@@H]1CO[C@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@H]1O C12H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19191 InChI InChI=1S/C12H14O8/c13-7-2-1-5(3-6(7)11(17)18)20-12-10(16)9(15)8(14)4-19-12/h1-3,8-10,12-16H,4H2,(H,17,18)/p-1/t8-,9+,10-,12-/m1/s1 C12H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19191 InChIKey OGFQCMFLQIYVSQ-DTHBNOIPSA-M Marvin 26.1 7 2026-09-18 -CPD-19192 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-19192 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-19192 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19193 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-18 -CPD-19193 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-18 -CPD-19193 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19194 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H40O16 0 Marvin 26.1 7 2026-09-18 -CPD-19194 InChI InChI=1S/C27H40O16/c1-3-4-11-5-6-13(14(7-11)37-2)40-27-24(43-26-23(36)20(33)18(31)15(8-28)41-26)21(34)19(32)16(42-27)10-39-25-22(35)17(30)12(29)9-38-25/h3,5-7,12,15-36H,1,4,8-10H2,2H3/t12-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-/m1/s1 C27H40O16 0 Marvin 26.1 7 2026-09-18 -CPD-19194 InChIKey XYGWCKIPKQTOCL-UYLZDWGHSA-N Marvin 26.1 7 2026-09-18 -CPD-19195 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-19195 InChI InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 C16H22O7 0 Marvin 26.1 7 2026-09-18 -CPD-19195 InChIKey VADSVXSGIFBZLI-IBEHDNSVSA-N Marvin 26.1 7 2026-09-18 -CPD-19196 SMILE COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H36O16 0 Marvin 26.1 7 2026-09-18 -CPD-19196 InChI InChI=1S/C24H36O16/c1-34-10-4-2-3-5-11(10)37-24-21(40-23-20(33)17(30)15(28)12(6-25)38-23)18(31)16(29)13(39-24)8-36-22-19(32)14(27)9(26)7-35-22/h2-5,9,12-33H,6-8H2,1H3/t9-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24-/m1/s1 C24H36O16 0 Marvin 26.1 7 2026-09-18 -CPD-19196 InChIKey JHUWCOQIKDJHGC-XTKNNOLBSA-N Marvin 26.1 7 2026-09-18 -CPD-19197 SMILE COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H36O17 0 Marvin 26.1 7 2026-09-18 -CPD-19197 InChI InChI=1S/C25H36O17/c1-36-22(35)9-4-2-3-5-11(9)39-25-21(42-24-20(34)17(31)15(29)12(6-26)40-24)18(32)16(30)13(41-25)8-38-23-19(33)14(28)10(27)7-37-23/h2-5,10,12-21,23-34H,6-8H2,1H3/t10-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,23+,24+,25-/m1/s1 C25H36O17 0 Marvin 26.1 7 2026-09-18 -CPD-19197 InChIKey LXPWRTKQCKTQNJ-HJMUTKFXSA-N Marvin 26.1 7 2026-09-18 -CPD-19198 SMILE [NH3+][C@@H](CSO)C([O-])=O C3H7NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-19198 InChI InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-19198 InChIKey FXIRVRPOOYSARH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD-19199 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-19199 InChI InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-19199 InChIKey FYGDTMLNYKFZSV-ANKSBSNASA-N Marvin 26.1 7 2026-09-18 -CPD-19202 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=N[C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-19202 InChI InChI=1S/C33H40N8O10/c34-25(17-3-9-20(43)10-4-17)30(48)38-23(2-1-15-37-33(35)36)28(46)40-26(18-5-11-21(44)12-6-18)31(49)39-24(16-42)29(47)41-27(32(50)51)19-7-13-22(45)14-8-19/h3-14,23-27,42-45H,1-2,15-16,34H2,(H,38,48)(H,39,49)(H,40,46)(H,41,47)(H,50,51)(H4,35,36,37)/p-3/t23-,24-,25-,26+,27-/m0/s1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-19202 InChIKey ZHBGOAMEFNAJGS-JUCVYKANSA-K Marvin 26.1 7 2026-09-18 -CPD-19203 SMILE [NH3+][C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19203 InChI InChI=1S/C19H21N3O7/c20-15(10-1-5-12(24)6-2-10)18(27)21-14(9-23)17(26)22-16(19(28)29)11-3-7-13(25)8-4-11/h1-8,14-16,23-25H,9,20H2,(H,21,27)(H,22,26)(H,28,29)/p-2/t14-,15+,16-/m0/s1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19203 InChIKey ZYPJZNYMRGJBEP-XHSDSOJGSA-L Marvin 26.1 7 2026-09-18 -CPD-19205 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=O C14H21N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-19205 InChI InChI=1S/C14H21N5O4/c15-11(8-3-5-9(20)6-4-8)12(21)19-10(13(22)23)2-1-7-18-14(16)17/h3-6,10-11,20H,1-2,7,15H2,(H,19,21)(H,22,23)(H4,16,17,18)/t10-,11-/m0/s1 C14H21N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-19205 InChIKey YGJWDZHQJBXRDU-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 -CPD-19207 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](NO)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O9 -2 Marvin 26.1 7 2026-09-18 -CPD-19207 InChI InChI=1S/C23H26N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,26,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O9 -2 Marvin 26.1 7 2026-09-18 -CPD-19207 InChIKey KEGRGCMKZOXTFH-FCGDIQPGSA-L Marvin 26.1 7 2026-09-18 -CPD-19208 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](N(O)O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O10 -2 Marvin 26.1 7 2026-09-18 -CPD-19208 InChI InChI=1S/C23H26N4O10/c24-16(22(31)32)9-10-37-15-7-3-12(4-8-15)18(27(35)36)20(29)25-17-11-26(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28,35-36H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O10 -2 Marvin 26.1 7 2026-09-18 -CPD-19208 InChIKey RVRAGZFNIPPIHR-FCGDIQPGSA-L Marvin 26.1 7 2026-09-18 -CPD-19209 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 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SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)C[NH2+]CC([O-])=O)O[C@@H]1COP([O-])([O-])=O C8H14NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19239 InChI InChI=1S/C8H17NO12P2/c10-5(11)1-9-3-22(14,15)21-8-7(13)6(12)4(20-8)2-19-23(16,17)18/h4,6-9,12-13H,1-3H2,(H,10,11)(H,14,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C8H14NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19239 InChIKey QNFDONCAERINNR-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD-19240 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -CPD-19240 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -CPD-19240 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -CPD-19241 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -CPD-19241 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-18 -CPD-19241 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -CPD-19242 SMILE C[C@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -CPD-19242 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m1/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-18 -CPD-19242 InChIKey OWNNFWRGXJDEEX-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -CPD-19243 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-19243 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-19243 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19244 SMILE CC(O)=NCCCP(O)([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-19244 InChI InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-18 -CPD-19244 InChIKey MFEBGTGDWTZQCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19245 SMILE Oc1ccc(O)c2C(=O)C=CC(=O)c12 C10H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-19245 InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H C10H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-19245 InChIKey RQNVIKXOOKXAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19246 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-19246 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-19246 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19247 SMILE CC([O-])=NCC([O-])=O C4H5NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-19247 InChI InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-2 C4H5NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-19247 InChIKey OKJIRPAQVSHGFK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19248 SMILE COC(=O)\C=C(/C)CCC=C(C)C C11H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-19248 InChI InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ C11H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-19248 InChIKey ACOBBFVLNKYODD-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 -CPD-19249 SMILE CC(C)=CCC\C(C)=C/C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19249 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7- C10H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19249 InChIKey ZHYZQXUYZJNEHD-CLFYSBASSA-M Marvin 26.1 7 2026-09-18 -CPD-19250 SMILE O=C(C#N)c1ccccc1 C8H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-19250 InChI InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H C8H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-19250 InChIKey GJQBHOAJJGIPRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19251 SMILE CC(=C)C(CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C)C\C=C(/C)CO C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19251 InChI InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+ C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19251 InChIKey AYPYRCXQBMEHMB-YHYHROLUSA-N Marvin 26.1 7 2026-09-18 -CPD-19252 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19252 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19252 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-18 -CPD-19253 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@]4(C)O[C@@](O)([C@@]3(O)C(=O)c3c(O)cccc43)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H24N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-19253 InChI InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25-26,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19+,20+,21-,22?/m0/s1 C22H24N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-19253 InChIKey BDCHTYUVFJJQAJ-VBHUKWEBSA-N Marvin 26.1 7 2026-09-18 -CPD-19254 SMILE C\C(CO)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO)C2(C)C)C1(C)C C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19254 InChI InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+ C50H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19254 InChIKey FMUTWECJHLYSSS-DXAMSVBWSA-N Marvin 26.1 7 2026-09-18 -CPD-19255 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19255 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19255 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-18 -CPD-19256 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)C2=C([O-])c2c(O)cccc12 C22H23N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19256 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-28,32H,1-3H3,(H2,23,31)/p-1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H23N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19256 InChIKey RPRXAHFLWOCXQL-AKNGSSGZSA-M Marvin 26.1 7 2026-09-18 -CPD-19257 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C([O-])=C3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19257 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-28,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15-,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19257 InChIKey HACVRJQARVMPPW-SEYHBJAFSA-M Marvin 26.1 7 2026-09-18 -CPD-19258 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19258 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19258 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-18 -CPD-19259 SMILE CN(C)c1ccc(O)c2C([O-])=C3[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19259 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-29,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19259 InChIKey PAYJRNZSLKFZAQ-KVUCHLLUSA-M Marvin 26.1 7 2026-09-18 -CPD-19260 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -CPD-19260 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-18 -CPD-19260 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-18 -CPD-19261 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 -CPD-19261 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-18 -CPD-19261 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-18 -CPD-19263 SMILE CN(C)\C(=C/Cc1c(C)c2cccc(O)c2c(O)c1C([O-])=O)\C(\O)=C\C([O-])=N C20H20N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-19263 InChI InChI=1S/C20H22N2O6/c1-10-11-5-4-6-14(23)17(11)19(26)18(20(27)28)12(10)7-8-13(22(2)3)15(24)9-16(21)25/h4-6,8-9,23-24,26H,7H2,1-3H3,(H2,21,25)(H,27,28)/p-2/b13-8-,15-9- C20H20N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-19263 InChIKey WKEULRUVMWRJLV-GBUMRVLUSA-L Marvin 26.1 7 2026-09-18 -CPD-19264 SMILE C[NH+](C)C(C1Cc2c(C)c3cccc(O)c3c(O)c2C(=O)O1)C(\O)=C\C([O-])=N C20H22N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-19264 InChI InChI=1S/C20H22N2O6/c1-9-10-5-4-6-12(23)16(10)19(26)17-11(9)7-14(28-20(17)27)18(22(2)3)13(24)8-15(21)25/h4-6,8,14,18,23-24,26H,7H2,1-3H3,(H2,21,25)/b13-8- C20H22N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-19264 InChIKey CPENHJHQWNCUHT-JYRVWZFOSA-N Marvin 26.1 7 2026-09-18 -CPD-19265 SMILE CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C4=O C29H41N4O7 1 Marvin 26.1 7 2026-09-18 -CPD-19265 InChI InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/p+1/t13-,16-,21-,29-/m0/s1 C29H41N4O7 1 Marvin 26.1 7 2026-09-18 -CPD-19265 InChIKey JEECQCWWSTZDCK-IQZGDKDPSA-O Marvin 26.1 7 2026-09-18 -CPD-19267 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C1(C)C C62H92O12 0 Marvin 26.1 7 2026-09-18 -CPD-19267 InChI InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1 C62H92O12 0 Marvin 26.1 7 2026-09-18 -CPD-19267 InChIKey GLCSZLLMWUYFMF-QAMRGFJISA-N Marvin 26.1 7 2026-09-18 -CPD-19268 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19268 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19268 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-18 -CPD-19270 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-19270 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-19270 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-18 -CPD-19271 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-19271 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-19271 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-18 -CPD-19272 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-19272 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-19272 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-18 -CPD-19273 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19273 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19273 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19274 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)c(O)c3cc12 C20H14NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-19274 InChI InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1 C20H14NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-19274 InChIKey WSYJHDYOVBGOSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19275 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19275 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19275 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19276 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C23H24NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-19276 InChI InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26,28-29,31-33H,1-4H3/p-1/t14-,15-,16+,19+,22-,23-/m1/s1 C23H24NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-19276 InChIKey CXSLZLZWQICHIJ-JSILLTCQSA-M Marvin 26.1 7 2026-09-18 -CPD-19277 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19277 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19277 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-18 -CPD-19279 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19279 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15?,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19279 InChIKey FMTDIUIBLCQGJB-MFQDNQKASA-M Marvin 26.1 7 2026-09-18 -CPD-19285 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C C45H64O 0 Marvin 26.1 7 2026-09-18 -CPD-19285 InChI InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+ C45H64O 0 Marvin 26.1 7 2026-09-18 -CPD-19285 InChIKey DVCGBQVEWVCRNX-WJDABEKTSA-N Marvin 26.1 7 2026-09-18 -CPD-19287 SMILE CO[C@]1(C)C2CC3[C@@H](CC(=O)c4ccccc4O)C(=O)\C(=C(/N)[O-])C(=O)C3(OC)C(=O)C2=C([O-])c2c(O)c(ccc12)C1C[C@@H](O)[C@H](OC(=O)C(\C)=C/C)[C@@H](C)O1 C41H43NO14 -2 Marvin 26.1 7 2026-09-18 -CPD-19287 InChI InChI=1S/C41H45NO14/c1-7-17(2)39(52)56-35-18(3)55-28(16-27(35)45)20-12-13-22-29(32(20)46)34(48)30-24(40(22,4)53-5)15-23-21(14-26(44)19-10-8-9-11-25(19)43)33(47)31(38(42)51)37(50)41(23,54-6)36(30)49/h7-13,18,21,23-24,27-28,35,43,45-46,48,51H,14-16,42H2,1-6H3/p-2/b17-7-,38-31-/t18-,21-,23?,24?,27-,28?,35-,40+,41?/m1/s1 C41H43NO14 -2 Marvin 26.1 7 2026-09-18 -CPD-19287 InChIKey ATZURDHTTPSALK-LUPAPQLLSA-L Marvin 26.1 7 2026-09-18 -CPD-19288 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC([O-])=O C21H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19288 InChI InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)/p-1 C21H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-19288 InChIKey FEZACAATIBBDPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19289 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19289 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19289 InChIKey IVWGOICUSBJICO-DVWMECQTSA-L Marvin 26.1 7 2026-09-18 -CPD-19290 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19290 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19290 InChIKey FHKRUUVTZNTHKJ-MAMCYAMTSA-K Marvin 26.1 7 2026-09-18 -CPD-19293 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-19293 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-19293 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-19294 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-19294 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-19294 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-19295 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-19295 InChI InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-19295 InChIKey RZPNYDYGMFMXLQ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-19296 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-19296 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-19296 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-18 -CPD-19298 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 -CPD-19298 InChI InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/p-4/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30+,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 -CPD-19298 InChIKey PFZKWTWCVGDJQC-VNVOTFTJSA-J Marvin 26.1 7 2026-09-18 -CPD-19299 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C40H62N5O26 -5 Marvin 26.1 7 2026-09-18 -CPD-19299 InChI InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/p-5/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1 C40H62N5O26 -5 Marvin 26.1 7 2026-09-18 -CPD-19299 InChIKey BZBKTWJIYTYFBH-WVJDGYTOSA-I Marvin 26.1 7 2026-09-18 -CPD-193 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-193 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-193 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-18 -CPD-19300 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C48H74N6O31 -6 Marvin 26.1 7 2026-09-18 -CPD-19300 InChI InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/p-6/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43?,44+,45+,46+,47+,48+/m1/s1 C48H74N6O31 -6 Marvin 26.1 7 2026-09-18 -CPD-19300 InChIKey GVTXKCFKWGVHBK-SDEUBOORSA-H Marvin 26.1 7 2026-09-18 -CPD-19301 SMILE 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C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 -CPD-19301 InChIKey XTZSKDGCELJMAX-CTJYHYJHSA-H Marvin 26.1 7 2026-09-18 -CPD-19302 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 -CPD-19302 InChI 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C87H147N2O40P6 -6 Marvin 26.1 7 2026-09-18 -CPD-19304 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C97H165N18O70P5 -5 Marvin 26.1 7 2026-09-18 -CPD-19305 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C106H179N5O51P6 -5 Marvin 26.1 7 2026-09-18 -CPD-19306 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-19306 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-19306 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76?,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-18 -CPD-19307 InChIKey KFPAGFLTIOIHLD-GPQIZLBOSA-H Marvin 26.1 7 2026-09-18 -CPD-19308 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C79H131N2O28P4 -4 Marvin 26.1 7 2026-09-18 -CPD-19309 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C85H141N2O33P4 -4 Marvin 26.1 7 2026-09-18 -CPD-19310 SMILE 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Marvin 26.1 7 2026-09-18 -CPD-19313 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m1/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19313 InChIKey CRNUHUFIZWEHLT-VCPQXCNPSA-M Marvin 26.1 7 2026-09-18 -CPD-19314 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C(O)O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19314 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m0/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19314 InChIKey CRNUHUFIZWEHLT-KCILRPRFSA-M Marvin 26.1 7 2026-09-18 -CPD-19315 SMILE CCN(CC)c1cc2c(nnn2c2cc(OC)c(OC)cc12)S(=O)(=O)c1ccc(Cl)cc1 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-18 -CPD-19315 InChI InChI=1S/C22H23ClN4O4S/c1-5-26(6-2)17-12-19-22(32(28,29)15-9-7-14(23)8-10-15)24-25-27(19)18-13-21(31-4)20(30-3)11-16(17)18/h7-13H,5-6H2,1-4H3 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-18 -CPD-19315 InChIKey MGLFSPIRXGOINS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19316 SMILE CCC(C)C([NH3+])C([O-])=NC(C)C([O-])=NC1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(Cc2ccccc2)[NH+]=C([O-])C(CCCC[NH3+])N=C1[O-])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(C)C([O-])=NC(CCCC[NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\CC([O-])=NC1CSCC2[NH+]=C([O-])C(Cc3ccc(O)cc3)N=C([O-])C(CS\C=C\N=C2\[O-])N=C([O-])C(CC([O-])=N)N=C([O-])C(Cc2ccccc2)N=C1[O-] C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-18 -CPD-19316 InChI InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/p-16/b37-35+,60-10- C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-18 -CPD-19316 InChIKey AHMZTHYNOXWCBS-NOYMNTDDSA-A Marvin 26.1 7 2026-09-18 -CPD-19317 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-19317 InChI InChI=1S/C63H104NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-19317 InChIKey KHLLRRYDIOHZKU-JXCMATCVSA-L Marvin 26.1 7 2026-09-18 -CPD-19319 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])[C@H](C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 -CPD-19319 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-18 -CPD-19319 InChIKey DOAKLVKFURWEDJ-RWDRXURGSA-A Marvin 26.1 7 2026-09-18 -CPD-19322 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19322 InChI InChI=1S/C69H116N2O15P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-63(71-60(14)73)67(62(70)59(13)82-68)84-69-66(76)65(75)64(74)61(47-72)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,72,74-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47,70H2,1-14H3,(H,71,73)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62+,63-,64-,65+,66-,67+,68+,69+/m1/s1 C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19322 InChIKey FOLRHKGIPNQAMU-YCRPVLELSA-L Marvin 26.1 7 2026-09-18 -CPD-19323 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-18 -CPD-19323 InChI InChI=1S/C74H127N2O22P3/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-91-100(87,88)98-101(89,90)97-73-67(76-62(14)78)72(66(75)61(13)94-73)96-74-71(84)70(83)69(82)65(95-74)49-93-99(85,86)92-48-64(80)68(81)63(79)47-77/h25,27,29,31,33,35,37,39,41,43,45,61,63-74,77,79-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49,75H2,1-14H3,(H,76,78)(H,85,86)(H,87,88)(H,89,90)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64-,65-,66+,67-,68+,69-,70+,71-,72+,73+,74+/m1/s1 C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-18 -CPD-19323 InChIKey PLTGFWPQYWNYSK-GZZCEPAZSA-K Marvin 26.1 7 2026-09-18 -CPD-19324 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-18 -CPD-19324 InChI InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-104-114(99,100)112-115(101,102)111-81-72(85-65(15)88)79(70(83)63(13)107-81)110-82-78(96)77(95)75(93)69(109-82)51-106-113(97,98)105-50-67(90)73(91)66(89)49-103-80-71(84-64(14)87)76(94)74(92)68(48-86)108-80/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51,83H2,1-15H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81+,82+/m1/s1 C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-18 -CPD-19324 InChIKey XEPFLXAWYGDFGN-HZCRIXGLSA-J Marvin 26.1 7 2026-09-18 -CPD-19326 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-18 -CPD-19326 InChI InChI=1S/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1 C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-18 -CPD-19326 InChIKey RQEAFBMKGINMCI-UMAOVAJJSA-I Marvin 26.1 7 2026-09-18 -CPD-19327 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-18 -CPD-19327 InChI InChI=1S/C95H165N5O35P4/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/p-5/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/s1 C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-18 -CPD-19327 InChIKey VXZVNUMMYQWZJX-UMIKLXFESA-I Marvin 26.1 7 2026-09-18 -CPD-19328 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-18 -CPD-19328 InChI InChI=1S/C100H177N6O38P5/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-56-130-148(125,126)144-149(127,128)143-99-86(103-77(15)108)95(84(101)75(13)137-99)141-100-94(118)93(117)90(114)82(140-100)62-136-147(123,124)133-60-80(111)88(112)79(110)59-129-97-87(104-78(16)109)96(91(115)83(138-97)63-135-146(121,122)132-58-55-106(20,21)22)142-98-85(102-76(14)107)92(116)89(113)81(139-98)61-134-145(119,120)131-57-54-105(17,18)19/h33,35,37,39,41,43,45,47,49,51,53,75,79-100,110-118H,23-32,34,36,38,40,42,44,46,48,50,52,54-63,101H2,1-22H3,(H6-2,102,103,104,107,108,109,119,120,121,122,123,124,125,126,127,128)/p-5/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89+,90-,91+,92-,93+,94-,95+,96-,97-,98-,99+,100+/m1/s1 C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-18 -CPD-19328 InChIKey QZQSZMDNWIMIJL-PSMXOYOXSA-I Marvin 26.1 7 2026-09-18 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InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-19338 InChIKey HAIWUXASLYEWLM-BNWJMWRWSA-N Marvin 26.1 7 2026-09-18 -CPD-19339 SMILE OC[C@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-19339 InChI InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/p-2/t3-,4-,5-,6+,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-19339 InChIKey CBIDVWSRUUODHL-OVHBTUCOSA-L Marvin 26.1 7 2026-09-18 -CPD-19340 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-18 -CPD-19340 InChI InChI=1S/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-7/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1 C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-18 -CPD-19340 InChIKey YDTFDEOTTACHLA-ASDKYVOASA-G Marvin 26.1 7 2026-09-18 -CPD-19341 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-18 -CPD-19342 InChI InChI=1S/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/p-8/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1 C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-18 -CPD-19342 InChIKey TYMKFVFBSXXMFU-RJNRLDLZSA-F Marvin 26.1 7 2026-09-18 -CPD-19343 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-18 -CPD-19343 InChI InChI=1S/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/p-9/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/s1 C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-18 -CPD-19343 InChIKey ALVUBZUFDVALLP-ROIUSTHESA-E Marvin 26.1 7 2026-09-18 -CPD-19345 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C102H167N4O48P5 -5 Marvin 26.1 7 2026-09-18 -CPD-19346 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1N=C(C)[O-] C69H109NO18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19346 InChI InChI=1S/C69H113NO18P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-83-89(79,80)88-90(81,82)87-68-60(70-58(13)72)65(61(73)59(46-71)84-68)85-69-64(76)62(74)63(75)66(86-69)67(77)78/h24,26,28,30,32,34,36,38,40,42,44,59-66,68-69,71,73-76H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,70,72)(H,77,78)(H,79,80)(H,81,82)/p-4/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62+,63-,64-,65-,66+,68-,69-/m1/s1 C69H109NO18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19346 InChIKey MKLVVSZJQRZFTO-VRSTTXJJSA-J Marvin 26.1 7 2026-09-18 -CPD-19347 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NC(C)=O C83H129N2O29P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19348 SMILE CC\C=C/CC1C=CC(=O)C1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19348 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3- C18H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19348 InChIKey IYEHRWJNUWAXAD-CLTKARDFSA-M Marvin 26.1 7 2026-09-18 -CPD-19349 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19349 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-86-91(81,82)90-92(83,84)89-71-65(73-61(14)76)69(80)67(78)63(88-71)48-85-70-64(72-60(13)75)68(79)66(77)62(47-74)87-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74,77-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,75)(H,73,76)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19349 InChIKey LOTKWENHMDGLHJ-QOZJJACASA-J Marvin 26.1 7 2026-09-18 -CPD-19350 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19350 InChI InChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/p-5/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75-,76-,77-/m1/s1 C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19350 InChIKey JENBVMGOXAUBFJ-ILZODKEJSA-I Marvin 26.1 7 2026-09-18 -CPD-19351 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19351 InChI InChI=1S/C83H134N2O29P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-106-115(101,102)114-116(103,104)113-81-64(84-60(13)87)68(91)66(89)63(108-81)48-105-80-65(85-61(14)88)74(67(90)62(47-86)107-80)109-83-73(96)71(94)75(77(112-83)79(99)100)110-82-72(95)69(92)70(93)76(111-82)78(97)98/h25,27,29,31,33,35,37,39,41,43,45,62-77,80-83,86,89-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-6/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,80-,81-,82-,83-/m1/s1 C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19351 InChIKey RRUWUEGMDWWMSP-YBGORGBCSA-H Marvin 26.1 7 2026-09-18 -CPD-19352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O[*])[C@H](O)[C@H]8O)C([O-])=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H]6NC(C)=O)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O C111H169N4O51P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19353 SMILE CC[C@H](C)[C@H]([NH3+])C1=N[C@@H](CS1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H]1CCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](CC([O-])=O)N=C([O-])[C@H](Cc2cnc[nH]2)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C1[O-])[C@@H](C)CC C66H91N17O16S -12 Marvin 26.1 7 2026-09-18 -CPD-19353 InChI InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/p-12/t35-,36-,37-,40+,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 C66H91N17O16S -12 Marvin 26.1 7 2026-09-18 -CPD-19353 InChIKey CLKOFPXJLQSYAH-WJMOZNSPSA-B Marvin 26.1 7 2026-09-18 -CPD-19355 SMILE CC\C=C/CC(O)C(=O)C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19355 InChI InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/p-1/b10-3-,11-8- C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19355 InChIKey CXXMQDYRBRVCTH-OOHFSOINSA-M Marvin 26.1 7 2026-09-18 -CPD-19356 SMILE CC\C=C/CCC(=O)\C=C\C(O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19356 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/p-1/b4-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19356 InChIKey AAJBIBPYWAVKOQ-KQTUSCDLSA-M Marvin 26.1 7 2026-09-18 -CPD-19357 SMILE CC\C=C/C\C=C/CC(=O)[C@H](O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19357 InChI InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19357 InChIKey NJAYHLDXCVDTEV-HEKZLEOUSA-M Marvin 26.1 7 2026-09-18 -CPD-19358 SMILE CC\C=C/CC(O)\C=C\C(=O)CCCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19358 InChI InChI=1S/C18H30O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h3,8,14-16,19H,2,4-7,9-13H2,1H3,(H,21,22)/p-1/b8-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19358 InChIKey MHALAIOXRHAOFI-IQPNXQBCSA-M Marvin 26.1 7 2026-09-18 -CPD-19359 SMILE [NH3+][C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C11H22NO9 1 Marvin 26.1 7 2026-09-18 -CPD-19359 InChI InChI=1S/C11H21NO9/c12-4-6(15)5(14)3(20-10(4)18)1-2(13)9-7(16)8(17)11(19)21-9/h2-11,13-19H,1,12H2/p+1/t2?,3-,4-,5+,6-,7+,8-,9-,10?,11-/m1/s1 C11H22NO9 1 Marvin 26.1 7 2026-09-18 -CPD-19359 InChIKey VEIVJIBQYGHAIH-AXBJHQMOSA-O Marvin 26.1 7 2026-09-18 -CPD-19360 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19360 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19360 InChIKey BNDFCARCBRBJRX-HERNFBNESA-J Marvin 26.1 7 2026-09-18 -CPD-19361 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19361 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,8,10-16,23-26H,1,5H2,2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-19361 InChIKey BNDFCARCBRBJRX-KFVCKIFFSA-J Marvin 26.1 7 2026-09-18 -CPD-19362 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19362 InChI InChI=1S/C26H37N5O22P2/c1-8(32)27-14-17(38)15(36)10(6-9(33)21-18(39)20(41)23(51-21)31-5-3-13(35)29-26(31)43)50-24(14)52-55(46,47)53-54(44,45)48-7-11-16(37)19(40)22(49-11)30-4-2-12(34)28-25(30)42/h2-5,9-11,14-24,33,36-41H,6-7H2,1H3,(H,27,32)(H,44,45)(H,46,47)(H,28,34,42)(H,29,35,43)/p-5/t9?,10-,11-,14-,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19362 InChIKey HECRCVMEGBDFBF-UHRWQZKYSA-I Marvin 26.1 7 2026-09-18 -CPD-19364 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C17H23N3O11 -2 Marvin 26.1 7 2026-09-18 -CPD-19364 InChI InChI=1S/C17H25N3O11/c1-5(21)18-9-11(25)10(24)7(30-16(9)28)4-6(22)14-12(26)13(27)15(31-14)20-3-2-8(23)19-17(20)29/h2-3,6-7,9-16,22,24-28H,4H2,1H3,(H,18,21)(H,19,23,29)/p-2/t6?,7-,9-,10+,11-,12+,13-,14-,15-,16?/m1/s1 C17H23N3O11 -2 Marvin 26.1 7 2026-09-18 -CPD-19364 InChIKey MXFGZZZDXPGBMT-HFSNCODJSA-L Marvin 26.1 7 2026-09-18 -CPD-19365 SMILE CC([O-])=N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=CC([O-])=NC3=O)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O C25H35N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19365 InChI InChI=1S/C25H38N4O16/c1-7(31)26-13-17(37)15(35)10(42-23(13)45-24-14(27-8(2)32)18(38)16(36)11(6-30)43-24)5-9(33)21-19(39)20(40)22(44-21)29-4-3-12(34)28-25(29)41/h3-4,9-11,13-24,30,33,35-40H,5-6H2,1-2H3,(H,26,31)(H,27,32)(H,28,34,41)/p-3/t9?,10-,11-,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-,23+,24-/m1/s1 C25H35N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19365 InChIKey QOPXETCBORBLIL-BQWTVJSKSA-K Marvin 26.1 7 2026-09-18 -CPD-19366 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1[NH3+] C23H35N4O15 -1 Marvin 26.1 7 2026-09-18 -CPD-19366 InChI InChI=1S/C23H36N4O15/c1-6(29)25-12-16(35)14(33)9(5-28)40-22(12)42-21-11(24)15(34)13(32)8(39-21)4-7(30)19-17(36)18(37)20(41-19)27-3-2-10(31)26-23(27)38/h2-3,7-9,11-22,28,30,32-37H,4-5,24H2,1H3,(H,25,29)(H,26,31,38)/p-1/t7?,8-,9-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21+,22-/m1/s1 C23H35N4O15 -1 Marvin 26.1 7 2026-09-18 -CPD-19366 InChIKey IEOHIIKLCPXBPO-KVBMOJSRSA-M Marvin 26.1 7 2026-09-18 -CPD-19367 SMILE CC(C)CCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19367 InChI InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b13-11+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19367 InChIKey YJQCOFNZVFGCAF-HEVRSZQGSA-K Marvin 26.1 7 2026-09-18 -CPD-19368 SMILE CCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19368 InChI InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b14-13+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19368 InChIKey MMDMXWRRAOLMDC-FJOLJOEOSA-K Marvin 26.1 7 2026-09-18 -CPD-19369 SMILE CC(C)CCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C36H55N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19369 InChI InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/p-3/b12-10+/t19?,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1 C36H55N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19369 InChIKey FIIRBPHYBLFBSD-FKVGUFNBSA-K Marvin 26.1 7 2026-09-18 -CPD-19370 SMILE CCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19370 InChI InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b15-14+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19370 InChIKey QYVMTFXNKNWWFX-FKUQJQMGSA-K Marvin 26.1 7 2026-09-18 -CPD-19371 SMILE CC(C)CCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19371 InChI InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b14-12+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19371 InChIKey MEYZYGMYMLNUHJ-GRBZRLRSSA-K Marvin 26.1 7 2026-09-18 -CPD-19372 SMILE CC(C)CCCCCCCCCCCC([O-])=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19372 InChI InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19372 InChIKey XAFNQFHOQPRGAK-VLFUUBKYSA-K Marvin 26.1 7 2026-09-18 -CPD-19373 SMILE CC(C)CCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19373 InChI InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/p-3/b15-13+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1 C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19373 InChIKey ZOCXUHJGZXXIGQ-KIBZIUJTSA-K Marvin 26.1 7 2026-09-18 -CPD-19374 SMILE CCCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19374 InChI InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/p-3/b16-15+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1 C39H61N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19374 InChIKey NKDRZEIENXWUCE-QDEMTYCESA-K Marvin 26.1 7 2026-09-18 -CPD-19375 SMILE CCCCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C40H63N4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-19375 InChI 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InChI InChI=1S/C8H8O5/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19407 InChIKey YGDRPEIHNMXLJM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19408 SMILE COC(=O)\C=C\C(\C([O-])=O)=C(/O)C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19408 InChI InChI=1S/C8H8O7/c1-15-5(9)3-2-4(7(11)12)6(10)8(13)14/h2-3,10H,1H3,(H,11,12)(H,13,14)/p-2/b3-2+,6-4+ C8H6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19408 InChIKey XFDVSYHDHRDPLP-WJPDYIDTSA-L Marvin 26.1 7 2026-09-18 -CPD-19410 SMILE COC(=O)\C=C\C=C(/O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19410 InChI InChI=1S/C7H8O5/c1-12-6(9)4-2-3-5(8)7(10)11/h2-4,8H,1H3,(H,10,11)/p-1/b4-2+,5-3- C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19410 InChIKey OIBKZDZZNMNCAY-HZDAAVBUSA-M Marvin 26.1 7 2026-09-18 -CPD-19411 SMILE [NH3+][C@@H](CC=C)C([O-])=O C5H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-19411 InChI InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-19411 InChIKey WNNNWFKQCKFSDK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-19412 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19412 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19412 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 -CPD-19413 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19413 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19413 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-18 -CPD-19414 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-18 -CPD-19414 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-18 -CPD-19414 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-18 -CPD-19415 SMILE C[C@H]1OC(CC([C@@H]1O)[NH+](C)C)C1=CC(=O)c2c(O)c3[C@H]4OC(=O)C[C@H]4O[C@H](C)c3c(O)c2C1=O C24H28NO9 1 Marvin 26.1 7 2026-09-18 -CPD-19415 InChI InChI=1S/C24H27NO9/c1-8-16-19(24-14(32-8)7-15(27)34-24)23(31)17-12(26)5-10(21(29)18(17)22(16)30)13-6-11(25(3)4)20(28)9(2)33-13/h5,8-9,11,13-14,20,24,28,30-31H,6-7H2,1-4H3/p+1/t8-,9-,11?,13?,14-,20-,24+/m1/s1 C24H28NO9 1 Marvin 26.1 7 2026-09-18 -CPD-19415 InChIKey YKHPVCQWMSOJBO-AJHFTWGYSA-O Marvin 26.1 7 2026-09-18 -CPD-19418 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19418 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19418 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-18 -CPD-19419 SMILE Oc1ccc(CC\N=C\c2ccc(O)c(O)c2)cc1 C15H15NO3 0 Marvin 26.1 7 2026-09-18 -CPD-19419 InChI InChI=1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+ C15H15NO3 0 Marvin 26.1 7 2026-09-18 -CPD-19419 InChIKey ATVBRGIKCZGPSC-MHWRWJLKSA-N Marvin 26.1 7 2026-09-18 -CPD-19420 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19420 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19420 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19421 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19421 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19421 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19422 SMILE C[NH+](CCc1ccc(O)cc1)Cc1ccc(O)c(O)c1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19422 InChI InChI=1S/C16H19NO3/c1-17(9-8-12-2-5-14(18)6-3-12)11-13-4-7-15(19)16(20)10-13/h2-7,10,18-20H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19422 InChIKey XLNBRORKHXAMBJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19423 SMILE COc1cc2c(C[NH+]3CC[C@]22CC[C@H](O)C[C@@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19423 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19423 InChIKey CTECRPNIWSEFRW-IUIKQTSFSA-O Marvin 26.1 7 2026-09-18 -CPD-19424 SMILE COc1cc2c(C[NH+]3CC[C@@]22CC[C@@H](O)C[C@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19424 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19424 InChIKey CTECRPNIWSEFRW-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 -CPD-19425 SMILE COc1cc2c(C[NH+]3CCC22CCC(=O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19425 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19425 InChIKey PYHUCQARENXJND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19426 SMILE COc1cc2c(C[NH+]3CCC22C=CC(=O)CC32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19426 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19426 InChIKey VEXDOCFQMVMPHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19427 SMILE COc1cc2c(C[NH+]3CCC22C=CC(O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19427 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19427 InChIKey TZTBAJFJEZRQCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19428 SMILE O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19428 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19428 InChIKey RPAORVSEYNOMBR-RLCCDNCMSA-O Marvin 26.1 7 2026-09-18 -CPD-19429 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19429 InChI InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16-,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19429 InChIKey YGPRSGKVLATIHT-BEMMVCDISA-O Marvin 26.1 7 2026-09-18 -CPD-1943 SMILE O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-1943 InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-1943 InChIKey UKFMEOHAOCKDOL-YLWLKBPMSA-L Marvin 26.1 7 2026-09-18 -CPD-19430 SMILE COc1ccc2C[NH+](C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19430 InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19430 InChIKey ASUTZQLVASHGKV-JDFRZJQESA-O Marvin 26.1 7 2026-09-18 -CPD-19431 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19431 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19431 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 2026-09-18 -CPD-19432 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19432 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19432 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-18 -CPD-19433 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-19433 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-19433 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19434 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=CC(=O)C[C@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19434 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19434 InChIKey VEXDOCFQMVMPHJ-HOTGVXAUSA-O Marvin 26.1 7 2026-09-18 -CPD-19435 SMILE COc1cc2c(C[NH+]3CC[C@]22C=CC(=O)C[C@@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19435 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19435 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 -CPD-19436 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=CCC3=O)Cc2cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19436 InChI InChI=1S/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19436 InChIKey LIWLTUWHHWEKGM-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 -CPD-19437 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](O)[C@H]3O)Cc2cc1O C16H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19437 InChI InChI=1S/C16H19NO4/c1-21-13-6-10-9(5-11(13)18)7-17-3-2-8-4-12(19)16(20)14(10)15(8)17/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19437 InChIKey QSZYHDFXRRMLLX-ARLBYUKCSA-O Marvin 26.1 7 2026-09-18 -CPD-19438 SMILE O[C@H]1C=C2CC[NH+]3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19438 InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19438 InChIKey XGVJWXAYKUHDOO-DANNLKNASA-O Marvin 26.1 7 2026-09-18 -CPD-19439 SMILE O[C@@H]1C[C@H]2[NH+]3CC[C@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19439 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-19439 InChIKey RPAORVSEYNOMBR-IUIKQTSFSA-O Marvin 26.1 7 2026-09-18 -CPD-1944 SMILE OC1CCC(CC1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1944 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-1944 InChIKey PTPROPUVXIZJPL-UHFFFAOYSA-M Marvin 26.1 7 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InChI=1S/C86H170O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-32-36-44-50-56-62-68-74-83(86(88)89)84(87)75-69-63-57-51-45-37-33-29-28-31-35-42-48-54-60-66-72-81-78-82(81)73-67-61-55-49-43-39-38-40-46-52-58-64-70-79(3)76-77-85(90-5)80(4)71-65-59-53-47-41-34-30-23-21-19-17-15-13-11-9-7-2/h79-85,87H,6-78H2,1-5H3,(H,88,89)/p-1/t79?,80-,81?,82?,83+,84+,85-/m0/s1 C86H169O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19456 InChIKey KDYXEOJBERYEPR-MZVGKBSZSA-M Marvin 26.1 7 2026-09-18 -CPD-19457 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C82H159O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19457 InChI InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/p-1/t76-,77?,78?,79+,81+/m0/s1 C82H159O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19457 InChIKey TWLOFRDXDXQZKV-AQBSLDRCSA-M Marvin 26.1 7 2026-09-18 -CPD-19458 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C84H165O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19458 InChI InChI=1S/C84H166O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(84(87)88)83(86)75-69-63-57-51-45-39-31-27-29-36-42-48-54-60-66-72-79-76-81(79)77(3)70-64-58-52-46-40-34-32-33-38-44-50-56-62-68-74-82(85)78(4)71-65-59-53-47-41-35-28-22-20-18-16-14-12-10-8-6-2/h77-83,85-86H,5-76H2,1-4H3,(H,87,88)/p-1/t77?,78-,79?,80+,81?,82-,83+/m0/s1 C84H165O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19458 InChIKey YTDPGVZFXDDCKQ-BCHPWMMUSA-M Marvin 26.1 7 2026-09-18 -CPD-1946 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-1946 InChI 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IUPQMHDSCNSWML-VVWODWFVSA-A Marvin 26.1 7 2026-09-18 -CPD-19646 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H52N9O30P -14 Marvin 26.1 7 2026-09-18 -CPD-19646 InChI InChI=1S/C49H66N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,17,20,24-29,31-32,39,59-61,69H,4-16,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H52N9O30P -14 Marvin 26.1 7 2026-09-18 -CPD-19646 InChIKey HPFIKHMESBWRLP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-18 -CPD-19647 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H47N8O27P -12 Marvin 26.1 7 2026-09-18 -CPD-19647 InChI InChI=1S/C44H59N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,15,18,22-26,28-29,35,53-55,62H,4-14,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H47N8O27P -12 Marvin 26.1 7 2026-09-18 -CPD-19647 InChIKey RJVZEEWDGGGSDX-ONRGAHKZSA-B Marvin 26.1 7 2026-09-18 -CPD-19648 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H42N7O24P -10 Marvin 26.1 7 2026-09-18 -CPD-19648 InChI InChI=1S/C39H52N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,13,16,20-23,25-26,31,47-49,55H,4-12,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H42N7O24P -10 Marvin 26.1 7 2026-09-18 -CPD-19648 InChIKey OXPQDWMEOZNBJB-DKJXVAHLSA-D Marvin 26.1 7 2026-09-18 -CPD-19649 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H37N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-19649 InChI InChI=1S/C34H45N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,11,14,18-20,22-23,27,41-43,48H,4-10,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H37N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-19649 InChIKey ILOFAOJBISGTCU-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 -CPD-19650 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C59H60N11O36P -18 Marvin 26.1 7 2026-09-18 -CPD-19650 InChI InChI=1S/C59H78N11O36P/c1-24(106-107(103,104)105-23-38(73)47(83)37(72)22-70-36-21-26(71)3-2-25(36)20-27-48(70)68-59(102)69-50(27)85)49(84)67-35(58(100)101)10-18-45(80)65-33(56(96)97)8-16-43(78)63-31(54(92)93)6-14-41(76)61-29(52(88)89)4-12-39(74)60-28(51(86)87)5-13-40(75)62-30(53(90)91)7-15-42(77)64-32(55(94)95)9-17-44(79)66-34(57(98)99)11-19-46(81)82/h2-3,20-21,24,28-35,37-38,47,72-73,83H,4-19,22-23H2,1H3,(H,60,74)(H,61,76)(H,62,75)(H,63,78)(H,64,77)(H,65,80)(H,66,79)(H,67,84)(H,81,82)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,103,104)(H2,68,69,85,102)/p-18/t24-,28-,29-,30-,31-,32-,33-,34-,35-,37-,38+,47-/m0/s1 C59H60N11O36P -18 Marvin 26.1 7 2026-09-18 -CPD-19650 InChIKey JJIDNFCADVAZEN-GBOUYPOGSA-A Marvin 26.1 7 2026-09-18 -CPD-19651 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C54H56N10O33P -15 Marvin 26.1 7 2026-09-18 -CPD-19651 InChI InChI=1S/C54H71N10O33P/c1-22(97-98(94,95)96-21-35(67)43(76)34(66)20-64-33-19-24(65)3-2-23(33)18-25-44(64)62-54(93)63-46(25)78)45(77)61-32(53(91)92)9-16-41(73)59-30(51(87)88)7-14-39(71)57-28(49(83)84)5-12-37(69)55-26(47(79)80)4-11-36(68)56-27(48(81)82)6-13-38(70)58-29(50(85)86)8-15-40(72)60-31(52(89)90)10-17-42(74)75/h2-3,18-19,22,26-32,34-35,43,66-67,76H,4-17,20-21H2,1H3,(H,55,69)(H,56,68)(H,57,71)(H,58,70)(H,59,73)(H,60,72)(H,61,77)(H,74,75)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,94,95)(H2,62,63,78,93)/p-15/t22-,26-,27-,28-,29-,30-,31-,32-,34-,35+,43-/m0/s1 C54H56N10O33P -15 Marvin 26.1 7 2026-09-18 -CPD-19651 InChIKey PGLYGHSKEVVDKK-VVWODWFVSA-A Marvin 26.1 7 2026-09-18 -CPD-19652 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H50N9O30P -14 Marvin 26.1 7 2026-09-18 -CPD-19652 InChI InChI=1S/C49H64N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,16-17,20,24-29,31-32,39,60-61,69H,4-15,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H50N9O30P -14 Marvin 26.1 7 2026-09-18 -CPD-19652 InChIKey WVZFCCLLSBSRSP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-18 -CPD-19653 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H45N8O27P -12 Marvin 26.1 7 2026-09-18 -CPD-19653 InChI InChI=1S/C44H57N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,14-15,18,22-26,28-29,35,54-55,62H,4-13,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H45N8O27P -12 Marvin 26.1 7 2026-09-18 -CPD-19653 InChIKey JHNAKERUEGPTCQ-ONRGAHKZSA-B Marvin 26.1 7 2026-09-18 -CPD-19654 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H40N7O24P -10 Marvin 26.1 7 2026-09-18 -CPD-19654 InChI InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,48-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H40N7O24P -10 Marvin 26.1 7 2026-09-18 -CPD-19654 InChIKey DMHVQGOWJGEJOL-DKJXVAHLSA-D Marvin 26.1 7 2026-09-18 -CPD-19655 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-19655 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-19655 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 -CPD-19657 SMILE CC(C)CCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19657 InChI InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19657 InChIKey ZOCYQVNGROEVLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19659 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19659 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19659 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19660 SMILE CC(C)CCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19660 InChI InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19660 InChIKey YYVJAABUJYRQJO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19661 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3[N-]C(=[NH2+])N=C4[O-])cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C39H39N10O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-19661 InChI InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 C39H39N10O25P2 -9 Marvin 26.1 7 2026-09-18 -CPD-19661 InChIKey AGIBFKDQHBKZJS-BANWBAIDSA-E Marvin 26.1 7 2026-09-18 -CPD-19662 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O9P -1 Marvin 26.1 7 2026-09-18 -CPD-19662 InChI InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 C46H94O9P -1 Marvin 26.1 7 2026-09-18 -CPD-19662 InChIKey BIVFMXPCWMONSY-XHQCNPPWSA-M Marvin 26.1 7 2026-09-18 -CPD-19664 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-19664 InChI InChI=1S/C45H94NO7P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-32-50-35-44(36-53-54(48,49)52-34-31-46)51-33-30-45(10,47)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-44,47H,11-36,46H2,1-10H3,(H,48,49)/t39-,40-,41-,42-,43-,44+,45-/m1/s1 C45H94NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-19664 InChIKey VUKYXYWCFFKPMX-ARNVMZJBSA-N Marvin 26.1 7 2026-09-18 -CPD-19666 SMILE 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InChI=1S/C55H110NO15P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-66-34-44(67-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4)35-68-72(64,65)71-54-52(63)50(61)49(60)51(62)53(54)70-55-46(56)48(59)47(58)45(33-57)69-55/h36-55,57-63H,11-35,56H2,1-10H3,(H,64,65)/t38-,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55-/m1/s1 C55H110NO15P 0 Marvin 26.1 7 2026-09-18 -CPD-19668 InChIKey BOYNQRHLLKMTHA-IWRKNVKKSA-N Marvin 26.1 7 2026-09-18 -CPD-19669 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C57H110NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-19669 InChI InChI=1S/C57H112NO16P/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)30-32-69-35-46(70-33-31-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4)36-71-75(67,68)74-56-54(66)52(64)51(63)53(65)55(56)73-57-48(58-45(11)60)50(62)49(61)47(34-59)72-57/h37-44,46-57,59,61-66H,12-36H2,1-11H3,(H,58,60)(H,67,68)/p-2/t39-,40-,41-,42-,43-,44-,46+,47-,48+,49-,50+,51+,52+,53-,54-,55-,56+,57-/m1/s1 C57H110NO16P -2 Marvin 26.1 7 2026-09-18 -CPD-19669 InChIKey LYHPPUKKSPCPMA-WLZXSAQFSA-L Marvin 26.1 7 2026-09-18 -CPD-19670 SMILE CC(C)C[*]CCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C53H78O8 0 Marvin 26.1 7 2026-09-18 -CPD-19671 SMILE CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C59H90O8 0 Marvin 26.1 7 2026-09-18 -CPD-19671 InChI 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InChI=1S/C68H116O65P2/c69-3-14(77)44-35(93)32(90)38(96)58(120-44)113-10-19(82)48-56(133-135(110,111)112)53(43(101)63(123-48)127-52-42(100)62(122-47(17(80)6-72)55(52)132-134(107,108)109)124-50-20(2-67(106,65(102)103)130-49(50)18(81)7-73)129-68(66(104)105)1-13(76)25(83)46(131-68)16(79)5-71)126-61-41(99)51(29(87)24(119-61)12-114-57-37(95)30(88)26(84)21(8-74)116-57)125-64-54(34(92)27(85)22(9-75)117-64)128-60-40(98)31(89)28(86)23(118-60)11-115-59-39(97)33(91)36(94)45(121-59)15(78)4-70/h13-64,69-101,106H,1-12H2,(H,102,103)(H,104,105)(H2,107,108,109)(H2,110,111,112)/p-6/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45?,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,67-,68-/m1/s1 C68H110O65P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19679 InChIKey TYIOILMMIYANOW-HVOLBWKXSA-H Marvin 26.1 7 2026-09-18 -CPD-19682 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-19682 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-19682 InChIKey FSMCJUNYLQOAIM-HUAQYVKVSA-N Marvin 26.1 7 2026-09-18 -CPD-19683 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O C30H50N3O21 0 Marvin 26.1 7 2026-09-18 -CPD-19684 SMILE CCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C12H26NO2 1 Marvin 26.1 7 2026-09-18 -CPD-19684 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1 C12H26NO2 1 Marvin 26.1 7 2026-09-18 -CPD-19684 InChIKey NCNKWPUJUUMFNR-VDTGWRSZSA-O Marvin 26.1 7 2026-09-18 -CPD-19686 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 -CPD-19687 SMILE CC([O-])=N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C15H20NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19687 InChI InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/p-1/t11-,12-,13-,14-,15-/m1/s1 C15H20NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19687 InChIKey SKOZFDIGKDPQBO-KJWHEZOQSA-M Marvin 26.1 7 2026-09-18 -CPD-19688 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-18 -CPD-19688 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-18 -CPD-19688 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-18 -CPD-19689 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-18 -CPD-19689 InChI InChI=1S/C30H50O9/c1-15(4-9-24(34)39-28-27(37)26(36)25(35)22(14-31)38-28)19-7-8-20-18-6-5-16-12-17(32)10-11-29(16,2)21(18)13-23(33)30(19,20)3/h15-23,25-28,31-33,35-37H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-18 -CPD-19689 InChIKey LPVGHTWOGSYJGC-AAEPZSDASA-N Marvin 26.1 7 2026-09-18 -CPD-19690 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-18 -CPD-19690 InChI InChI=1S/C30H50O9/c1-15(4-7-23(34)39-28-27(37)26(36)25(35)22(14-31)38-28)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(32)12-16(29)13-21(24)33/h15-22,24-28,31-33,35-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-18 -CPD-19690 InChIKey BRTVMMVBEPKHFJ-QJQBQIMMSA-N Marvin 26.1 7 2026-09-18 -CPD-19691 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O10 0 Marvin 26.1 7 2026-09-18 -CPD-19691 InChI InChI=1S/C30H50O10/c1-14(4-7-23(35)40-28-27(38)26(37)25(36)21(13-31)39-28)17-5-6-18-24-19(12-22(34)30(17,18)3)29(2)9-8-16(32)10-15(29)11-20(24)33/h14-22,24-28,31-34,36-38H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O10 0 Marvin 26.1 7 2026-09-18 -CPD-19691 InChIKey ACXJWSBMVQOROW-TVJXPAMASA-N Marvin 26.1 7 2026-09-18 -CPD-19692 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19692 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19692 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -CPD-19693 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19693 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19693 InChIKey WAFROVLSXQEOIX-FMTQOTBGSA-H Marvin 26.1 7 2026-09-18 -CPD-19694 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C13H17N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-19694 InChI InChI=1S/C13H20N2O8/c1-5-9(15-8(18)4-3-7(17)12(20)21)11(19)10(13(22)23-5)14-6(2)16/h5,9-11,13,19,22H,3-4H2,1-2H3,(H,14,16)(H,15,18)(H,20,21)/p-3/t5-,9+,10-,11+,13?/m1/s1 C13H17N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-19694 InChIKey MVJGLNHYZCBMLN-DDDNBPGNSA-K Marvin 26.1 7 2026-09-18 -CPD-19695 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19695 InChI InChI=1S/C15H25N3O15P2/c1-5-8(16)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(19)17-15(18)24/h2-3,5-6,8-14,20-23H,4,16H2,1H3,(H,25,26)(H,27,28)(H,17,19,24)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-19695 InChIKey HZXAVZMSVAEUFS-ABVWGUQPSA-L Marvin 26.1 7 2026-09-18 -CPD-19697 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19697 InChI InChI=1S/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/p-5/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19697 InChIKey BEKACXKDEJMBLQ-VHPPXOPFSA-I Marvin 26.1 7 2026-09-18 -CPD-19698 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19698 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11+,14-,15+,16+,17-,18+,19+,21+/m0/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-18 -CPD-19698 InChIKey WAFROVLSXQEOIX-XXUJKASMSA-H Marvin 26.1 7 2026-09-18 -CPD-19699 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C([O-])CCC(=O)C([O-])=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19699 InChI InChI=1S/C19H27N3O19P2/c23-8(17(30)31)1-2-10(24)20-7-5-37-18(15(29)12(7)26)40-43(35,36)41-42(33,34)38-6-9-13(27)14(28)16(39-9)22-4-3-11(25)21-19(22)32/h3-4,7,9,12-16,18,26-29H,1-2,5-6H2,(H,20,24)(H,30,31)(H,33,34)(H,35,36)(H,21,25,32)/p-5/t7-,9+,12-,13+,14+,15+,16+,18+/m0/s1 C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD-19699 InChIKey DLGCWDASRUJGOT-FOSRMHLYSA-I Marvin 26.1 7 2026-09-18 -CPD-19700 SMILE C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-19700 InChI InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-19700 InChIKey HUMHYXGDUOGHTG-HEZXSMHISA-M Marvin 26.1 7 2026-09-18 -CPD-19701 SMILE C[C@@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-18 -CPD-19701 InChI InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13+,14-,15+,16?,17+,18+/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-18 -CPD-19701 InChIKey XNBZPOHDTUWNMW-PZXCPTAESA-N Marvin 26.1 7 2026-09-18 -CPD-19703 SMILE C1C=NC=N1 C3H4N2 0 Marvin 26.1 7 2026-09-18 -CPD-19703 InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 C3H4N2 0 Marvin 26.1 7 2026-09-18 -CPD-19703 InChIKey LGRQUXHYJBFGTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19704 SMILE Cc1cn(C)c[nH+]1 C5H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-19704 InChI InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1 C5H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-19704 InChIKey BLHTXORQJNCSII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-19705 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@@H](O)[C@H]1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 -CPD-19705 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-18 -CPD-19705 InChIKey DGGZCXUXASNDAC-QQNGCVSVSA-P Marvin 26.1 7 2026-09-18 -CPD-19706 SMILE [NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19706 InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19706 InChIKey ASYBZHICIMVQII-UHNVWZDZSA-O Marvin 26.1 7 2026-09-18 -CPD-19707 SMILE [O-]P([O-])(=O)OP([O-])(=O)OCC=C C3H5O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19707 InChI InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)/p-3 C3H5O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19707 InChIKey HGLAYHSJJRYIBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-19709 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19709 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19709 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19710 SMILE CC1=C(CCC([O-])=O)/C(/N\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H37N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19710 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,36,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,31-16+,32-17+ C35H37N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19710 InChIKey LNLKRZRJLBQVMC-PTDANVBZSA-M Marvin 26.1 7 2026-09-18 -CPD-19711 SMILE [Fe++].Cc1cc2cc3[nH]c(cc4nc(cc5[nH]c(cc5C)cc1n2)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C30H28FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19711 InChI InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; C30H28FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19711 InChIKey KSKUTEJBGKKMSY-RWRCOHKGSA-L Marvin 26.1 7 2026-09-18 -CPD-19712 SMILE [Fe++].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3CC C34H36FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19712 InChI InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H36FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-19712 InChIKey WUWYLLSATWGBJB-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -CPD-19713 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-19713 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-19713 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-18 -CPD-19714 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-19714 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-19714 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-18 -CPD-19715 SMILE CC1=C(C=C)\C(=C/C2=[NH+]/C(=C/C3N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19715 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19715 InChIKey RQEKUBKDCOYUDD-BKHCZYBLSA-L Marvin 26.1 7 2026-09-18 -CPD-19716 SMILE CC1=C(C=C)C([O-])=N\C1=C\C1=[NH+]\C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19716 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-19716 InChIKey FGIWERLBODFBEY-BKHCZYBLSA-L Marvin 26.1 7 2026-09-18 -CPD-19719 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c([o+]c5nc(cc1n2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC([O-])=O C33H31FeN4O5 1 Marvin 26.1 7 2026-09-18 -CPD-19719 InChI InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+2/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-; C33H31FeN4O5 1 Marvin 26.1 7 2026-09-18 -CPD-19719 InChIKey JFGVATQDLBFQRV-HPQJSUICSA-M Marvin 26.1 7 2026-09-18 -CPD-19720 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(c(C=C)c4C)c(O)c4nc(cc1n2)c(C=C)c4C)c(C)c3CCC([O-])=O C34H32FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-19720 InChI InChI=1S/C34H34N4O5.Fe/c1-7-20-19(6)32-34(43)33-21(8-2)16(3)26(37-33)13-24-17(4)22(9-11-30(39)40)28(35-24)15-29-23(10-12-31(41)42)18(5)25(36-29)14-27(20)38-32;/h7-8,13-15,35,37,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; C34H32FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-19720 InChIKey QPGQTUSOXCVFSH-CEPNNTPPSA-L Marvin 26.1 7 2026-09-18 -CPD-19721 SMILE [Fe+4].CC1=C(CCC([O-])=O)C(NC1=Cc1[nH]c(O)c(C=C)c1C)=CC1=[NH+]C(=CC2=NC(=O)C(C)=C2C=C)C(C)=C1CCC([O-])=O C33H33FeN4O6 3 Marvin 26.1 7 2026-09-18 -CPD-19721 InChI InChI=1S/C33H34N4O6.Fe/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34,36,43H,1-2,9-12H2,3-6H3,(H,38,39)(H,40,41);/q;+4/p-1 C33H33FeN4O6 3 Marvin 26.1 7 2026-09-18 -CPD-19721 InChIKey XXOITVGEWKPUBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19722 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-19722 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-19722 InChIKey MNGDAXJRPWAIKA-MGYGENIDSA-J Marvin 26.1 7 2026-09-18 -CPD-19723 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19724 SMILE OC1=C([O-])C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19725 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19725 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19725 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -CPD-19726 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19726 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19726 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -CPD-19727 SMILE [O-]C(=O)C[C@H]1CCC(=O)[C@@H]1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-18 -CPD-19727 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10-/m1/s1 C12H16O7S -2 Marvin 26.1 7 2026-09-18 -CPD-19727 InChIKey MLUJBNROAVANKK-BSANDHCLSA-L Marvin 26.1 7 2026-09-18 -CPD-19728 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-19728 InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3-/t11-,12-/m1/s1 C16H21NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-19728 InChIKey TVRBFBSVUYCAKT-OPVGQWETSA-L Marvin 26.1 7 2026-09-18 -CPD-19730 SMILE [O-]C(=O)C(Cl)C1OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19730 InChI InChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19730 InChIKey CQADNSGGFXZZFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19731 SMILE [O-]C(=O)CC(=O)CC(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19731 InChI InChI=1S/C6H7ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h4H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19731 InChIKey AGYBQSPDIOHNKV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19732 SMILE [O-]C(=O)C(Cl)CC(=O)C(Cl)C([O-])=O C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-19732 InChI InChI=1S/C6H6Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h2,4H,1H2,(H,10,11)(H,12,13)/p-2 C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-19732 InChIKey LCFJCOJXWUVGNY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19733 SMILE O\C(\C=C/C([O-])=O)=C(/Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19733 InChI InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19733 InChIKey KHWHQPFTGLTZEN-NWJCXACMSA-L Marvin 26.1 7 2026-09-18 -CPD-19734 SMILE OC(\C=C/C([O-])=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19734 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-3,5,8H,(H,9,10)(H,11,12)/p-2/b2-1- C6H5ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19734 InChIKey MMZKOYLBMYQCEQ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -CPD-19735 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -CPD-19735 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -CPD-19735 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 -CPD-19737 SMILE CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C10H19NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19737 InChI InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1 C10H19NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19737 InChIKey UFAHZIUFPNSHSL-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -CPD-19738 SMILE CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19738 InChI InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19738 InChIKey QWYFHHGCZUCMBN-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD-19739 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19739 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19739 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -CPD-19740 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19740 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19740 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 -CPD-19741 SMILE CCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C17H33NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19741 InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C17H33NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19741 InChIKey LZOSYCMHQXPBFU-OAHLLOKOSA-N Marvin 26.1 7 2026-09-18 -CPD-19742 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19742 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19742 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -CPD-19743 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19743 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-19743 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 -CPD-19745 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-19745 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-18 -CPD-19745 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19746 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 -CPD-19746 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-18 -CPD-19746 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD-19747 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-19747 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-19747 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-18 -CPD-19749 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19749 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19749 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19751 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-19751 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-19751 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19752 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-18 -CPD-19752 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-18 -CPD-19752 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19753 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19753 InChI InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19753 InChIKey KYQCXUMVJGMDNG-SHUUEZRQSA-M Marvin 26.1 7 2026-09-18 -CPD-19754 SMILE N[C@@H](C[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-19754 InChI InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-19754 InChIKey XYQHCOGLGSNTNV-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -CPD-19755 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-19755 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-19755 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -CPD-19757 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19757 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19757 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-19758 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -CPD-19758 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-18 -CPD-19758 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-19759 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C(O)O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-19760 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)ccc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-19760 InChI InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H18N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-19760 InChIKey PBSYQNUIZQXWAE-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 -CPD-19761 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)cc(Cl)c(O)c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-19761 InChI InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/p-3/t7-,8-/m0/s1 C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD-19761 InChIKey MGSQNPUEAQIQMC-YUMQZZPRSA-K Marvin 26.1 7 2026-09-18 -CPD-19762 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-18 -CPD-19762 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-18 -CPD-19762 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19763 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)c(Cl)c(Cl)c([O-])c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-19763 InChI InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/p-4/t5-,6-/m0/s1 C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-19763 InChIKey RIPJWLIETNNYEK-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 -CPD-19764 SMILE [Ni+].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-18 -CPD-19764 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+1/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-18 -CPD-19764 InChIKey AQKNWPKYGAYOKW-KSSXDADGSA-I Marvin 26.1 7 2026-09-18 -CPD-19766 SMILE [Ni+4].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-18 -CPD-19766 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+4/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-18 -CPD-19766 InChIKey XRQHVGHRNYFUQS-KSSXDADGSA-I Marvin 26.1 7 2026-09-18 -CPD-19767 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(C(O)O):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H39MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19768 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19769 SMILE CCC1:C(C(O)O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H37MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19770 SMILE CCCC1:C(C(O)O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H41MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19771 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19771 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19771 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -CPD-19772 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19772 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19772 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -CPD-19773 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19773 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19773 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -CPD-19774 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19774 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-19774 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -CPD-19775 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 -CPD-19775 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-18 -CPD-19775 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-18 -CPD-19776 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 -CPD-19776 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-18 -CPD-19776 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-18 -CPD-19778 SMILE [NH3+]\C(=C/C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD-19778 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1-,5-2- C6H6ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD-19778 InChIKey YEIFVAPTZWXPNE-LOQMQEDUSA-N Marvin 26.1 7 2026-09-18 -CPD-19779 SMILE [NH3+]\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-19779 InChI InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/p-1/b3-1-,4-2- C6H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-19779 InChIKey KNAXVHYDFDBJMN-CCAGOZQPSA-M Marvin 26.1 7 2026-09-18 -CPD-19780 SMILE O\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19780 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,8H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2- C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19780 InChIKey NQNIOZLUWJONON-CCAGOZQPSA-L Marvin 26.1 7 2026-09-18 -CPD-19781 SMILE [O-]C(=O)C(Cl)\C=C\C(=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19781 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/b2-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19781 InChIKey QHFMOLUZUANZPU-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -CPD-19782 SMILE [O-]C(=O)C(=O)\C=C\CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-19782 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-18 -CPD-19782 InChIKey SPEALOOYOUHCOT-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -CPD-19784 SMILE CCC(C)C(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-19784 InChI InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-19784 InChIKey ASABIRFQGVWRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19785 SMILE CCC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19785 InChI InChI=1S/C16H22O4/c1-5-10(4)15(19)14-13(18)8-12(17)11(16(14)20)7-6-9(2)3/h6,8,10,17-18,20H,5,7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19785 InChIKey KYHKDOKSARWIDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19786 SMILE Oc1cc(O)c(C([*])=O)c(O)c1 C7H5O4 0 Marvin 26.1 7 2026-09-18 -CPD-19787 SMILE CC(C)=CCc1c(O)cc(O)c(C([*])=O)c1O C12H13O4 0 Marvin 26.1 7 2026-09-18 -CPD-19788 SMILE CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C([*])=O)c1O C17H21O4 0 Marvin 26.1 7 2026-09-18 -CPD-19789 SMILE CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-19789 InChI InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-19789 InChIKey VXESUOYBWMDWCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19790 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19790 InChI InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19790 InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19791 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O C21H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19791 InChI InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1 C21H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19791 InChIKey LDXMPKMQIKGJFN-OKKPIIHCSA-M Marvin 26.1 7 2026-09-18 -CPD-19792 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C46H70O2 0 Marvin 26.1 7 2026-09-18 -CPD-19792 InChI InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C46H70O2 0 Marvin 26.1 7 2026-09-18 -CPD-19792 InChIKey RFUXBANISHMTPU-LQOKPSQISA-N Marvin 26.1 7 2026-09-18 -CPD-19793 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C95H160N3O45P6 -6 Marvin 26.1 7 2026-09-18 -CPD-19794 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C C28H47O9S -1 Marvin 26.1 7 2026-09-18 -CPD-19794 InChI InChI=1S/C28H48O9S/c1-14(2)15(3)24(31)25(37-38(33,34)35)16(4)18-7-8-19-17-13-36-26(32)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17?,18?,19-,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H47O9S -1 Marvin 26.1 7 2026-09-18 -CPD-19794 InChIKey MDJSEODEPHDJBE-XZDDVQLQSA-M Marvin 26.1 7 2026-09-18 -CPD-19795 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H47O8S -1 Marvin 26.1 7 2026-09-18 -CPD-19795 InChI InChI=1S/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H47O8S -1 Marvin 26.1 7 2026-09-18 -CPD-19795 InChIKey JMSXZQCXTAJBSO-YLNAYWRASA-M Marvin 26.1 7 2026-09-18 -CPD-19796 SMILE CCCCCCCC\C=C/CC([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19796 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/p-1/b10-9- C12H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19796 InChIKey XZJZNZATFHOMSJ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-19798 SMILE CC1=C(CCC([O-])=O)\C(NC1Cc1[nH]cc(C=C)c1C)=C/c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19798 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,16-18,29,36,38-39H,1-3,11-15H2,4-7H3,(H,40,41)(H,42,43)/p-1/b31-16+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19798 InChIKey JWRJODNBRXZWSO-LCTMICICSA-M Marvin 26.1 7 2026-09-18 -CPD-19799 SMILE CC1=C(CCC([O-])=O)/C(/[NH2+]\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(CC2N=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19799 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15,17-18,31,36,38-39H,1-3,11-14,16H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-18 -CPD-19799 InChIKey JHTJQUVCSJWHQR-OABSBMLDSA-M Marvin 26.1 7 2026-09-18 -CPD-198 SMILE [O-]C(=O)CC[C@H](NC(=O)CCCCCCCCCCCC[*])C([O-])=O C18H30NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19800 SMILE 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InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17+,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-19817 InChIKey BYYWRCJZFSTRMQ-JNPKKTEJSA-L Marvin 26.1 7 2026-09-18 -CPD-19818 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19818 InChI InChI=1S/C21H27NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,16-18,23H,6,9-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H25NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19818 InChIKey VDKUVTCFUXVZCC-QLAVEODCSA-L Marvin 26.1 7 2026-09-18 -CPD-19819 SMILE [O-]C(C[C@H]1CCC(=O)[C@H]1C\C=C/CC=O)=N[C@@H](Cc1ccccc1)C([O-])=O C21H23NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19819 InChI InChI=1S/C21H25NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,12,16-18H,6,9-11,13-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H23NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-19819 InChIKey FPGMVYIZWKAKJH-QLAVEODCSA-L Marvin 26.1 7 2026-09-18 -CPD-19820 SMILE [O-]C(=O)C\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H22NO6 -3 Marvin 26.1 7 2026-09-18 -CPD-19820 InChI InChI=1S/C21H25NO6/c23-18-11-10-15(16(18)8-4-5-9-20(25)26)13-19(24)22-17(21(27)28)12-14-6-2-1-3-7-14/h1-7,15-17H,8-13H2,(H,22,24)(H,25,26)(H,27,28)/p-3/b5-4-/t15-,16+,17+/m1/s1 C21H22NO6 -3 Marvin 26.1 7 2026-09-18 -CPD-19820 InChIKey SOQZLZUNCQKWIW-JTWDDWRCSA-K Marvin 26.1 7 2026-09-18 -CPD-19821 SMILE OCC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-19822 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-18 -CPD-19822 InChI 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InChI=1S/C28H49N8O17P3S/c1-15(2)9-16(29)10-19(38)57-8-7-31-18(37)5-6-32-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)36-14-35-20-24(30)33-13-34-25(20)36/h13-17,21-23,27,39-40H,5-12,29H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16?,17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-19831 InChIKey WARUUWYLOUYHGR-FPVIQYCMSA-J Marvin 26.1 7 2026-09-18 -CPD-19832 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-19832 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-19832 InChIKey SUUAAMNYLVZHRN-NVQRUNIKSA-J Marvin 26.1 7 2026-09-18 -CPD-19833 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19833 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-19833 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-18 -CPD-19834 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-19834 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-19834 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-18 -CPD-19835 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-19835 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-19835 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-18 -CPD-19836 SMILE CC1=CC2=NC3=C(N=C([O-])NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C2=CC1=N C16H17N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-19836 InChI InChI=1S/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,17,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,19,20,25,26)/p-3/t10-,11+,13-/m0/s1 C16H17N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-19836 InChIKey OABLLKNMYBQIBJ-LOWVWBTDSA-K Marvin 26.1 7 2026-09-18 -CPD-19837 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C([O-])=O C17H15N4O11P -4 Marvin 26.1 7 2026-09-18 -CPD-19837 InChI InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/p-4/t10-,11+,13-/m0/s1 C17H15N4O11P -4 Marvin 26.1 7 2026-09-18 -CPD-19837 InChIKey IJHPVGHUQIMRPT-LOWVWBTDSA-J Marvin 26.1 7 2026-09-18 -CPD-19838 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C=O C17H16N4O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19838 InChI InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H16N4O10P -3 Marvin 26.1 7 2026-09-18 -CPD-19838 InChIKey OBDNCYQECBSXQY-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -CPD-19839 SMILE CN(C)c1cc2[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3[N-]C(=O)N=C([O-])c3nc2cc1C C18H21N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-19839 InChI InChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31)/p-3/t12-,13+,15-/m0/s1 C18H21N5O9P -3 Marvin 26.1 7 2026-09-18 -CPD-19839 InChIKey LHWABZZSVDZYSV-GUTXKFCHSA-K Marvin 26.1 7 2026-09-18 -CPD-19840 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2cc1C C28H33N10O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19840 InChI InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H5,29,30,31,35,44,45,46,47,48,49)/p-3/t15-,16+,17+,20-,21+,22+,27+/m0/s1 C28H33N10O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-19840 InChIKey MHLHGXADKUHZGN-MZWSMYJRSA-K Marvin 26.1 7 2026-09-18 -CPD-19841 SMILE OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-19841 InChI InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-19841 InChIKey DBXNZGWNBVNDSO-KODRXGBYSA-N Marvin 26.1 7 2026-09-18 -CPD-19842 SMILE OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-19842 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-19842 InChIKey PMMURAAUARKVCB-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 -CPD-19843 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-19843 InChI InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-18 -CPD-19843 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -CPD-19844 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C52H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-19844 InChI InChI=1S/C52H74O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)36-37-48-47(11)51(53)50-46(10)34-19-35-49(50)52(48)54/h19-20,22,24,26,28,30,32,34-36H,12-18,21,23,25,27,29,31,33,37H2,1-11H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C52H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-19844 InChIKey MVBVGCVNFXSHFK-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 -CPD-19845 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2c(C)cccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19845 InChI InChI=1S/C51H72O2/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)35-36-47-37-49(52)50-46(10)33-18-34-48(50)51(47)53/h18-19,21,23,25,27,29,31,33-35,37H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C51H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-19845 InChIKey VAZGZNSTDVNWLR-AENDIINCSA-N Marvin 26.1 7 2026-09-18 -CPD-19846 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COc1ccc2nc3ccccc3nc2c1 C37H48N2O 0 Marvin 26.1 7 2026-09-18 -CPD-19846 InChI InChI=1S/C37H48N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+ C37H48N2O 0 Marvin 26.1 7 2026-09-18 -CPD-19846 InChIKey AOZDZCJPOWENSD-QVNVCYKHSA-N Marvin 26.1 7 2026-09-18 -CPD-19847 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19847 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19847 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-19848 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-19848 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26(28(29)30-27)24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3 C28H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-19851 InChIKey AIWXFDRAKAMVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19852 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCCCCCC C27H54 0 Marvin 26.1 7 2026-09-18 -CPD-19852 InChI InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27H,3-24,26H2,1-2H3/b27-25- C27H54 0 Marvin 26.1 7 2026-09-18 -CPD-19852 InChIKey CXWCGEWKUWAPOE-RFBIWTDZSA-N Marvin 26.1 7 2026-09-18 -CPD-19853 SMILE [O-]C(=O)[C@H]([*])C([*])=O C3HO3 -1 Marvin 26.1 7 2026-09-18 -CPD-19854 SMILE [*][C@@H]1OC(=O)[C@@H]1[*] C3H2O2 0 Marvin 26.1 7 2026-09-18 -CPD-19856 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)C([O-])=O C32H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19856 InChI InChI=1S/C32H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30-31,33H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-,31+/m1/s1 C32H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19856 InChIKey VRTOSMGCYQNQPI-FETXGDSMSA-M Marvin 26.1 7 2026-09-18 -CPD-19857 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H]1[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)OC1=O C32H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-19857 InChI InChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1 C32H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-19857 InChIKey PZCUTGRKZOCYKQ-LVGWDGPUSA-N Marvin 26.1 7 2026-09-18 -CPD-19858 SMILE CCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCC)C([O-])=O C24H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19858 InChI InChI=1S/C24H48O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22-23,25H,3-21H2,1-2H3,(H,26,27)/p-1/t22-,23+/m1/s1 C24H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19858 InChIKey NRUVALJAGRJLKU-PKTZIBPZSA-M Marvin 26.1 7 2026-09-18 -CPD-19859 SMILE CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCC)C([O-])=O C24H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19859 InChI InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27)/p-1/t22-/m1/s1 C24H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19859 InChIKey LZCSGXIVRQXJNJ-JOCHJYFZSA-M Marvin 26.1 7 2026-09-18 -CPD-19860 SMILE CCCCCCCCCC(=O)[C@@H](CCCCCCCC)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19860 InChI InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19860 InChIKey HLODEQZJGCMBLR-GOSISDBHSA-M Marvin 26.1 7 2026-09-18 -CPD-19861 SMILE 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2026-09-18 -CPD-19866 SMILE CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=C[O-] C29H52NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-19866 InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/p-1/t24-,25-,26-,27-/m0/s1 C29H52NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-19866 InChIKey AHLBNYSZXLDEJQ-FWEHEUNISA-M Marvin 26.1 7 2026-09-18 -CPD-19868 SMILE CCCCCCCCCCCC1OC(=O)C1CCCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-19868 InChI InChI=1S/C24H46O2/c1-3-5-7-9-11-13-15-17-19-21-23-22(24(25)26-23)20-18-16-14-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3 C24H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-19868 InChIKey QDVYKQXNQLEOKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19869 SMILE CCCCCCCCCC1OC(=O)C1CCCCCCCC C20H38O2 0 Marvin 26.1 7 2026-09-18 -CPD-19869 InChI InChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3 C20H38O2 0 Marvin 26.1 7 2026-09-18 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CCCCCCC\C=C/CCCCCC C15H30 0 Marvin 26.1 7 2026-09-18 -CPD-19873 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13- C15H30 0 Marvin 26.1 7 2026-09-18 -CPD-19873 InChIKey ZXFYKYSBFXNVIG-SQFISAMPSA-N Marvin 26.1 7 2026-09-18 -CPD-19874 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19874 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-19874 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -CPD-19875 SMILE CC(C)(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19875 InChI InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-19875 InChIKey IUGYQRQAERSCNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19876 SMILE OC[C@@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19876 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19876 InChIKey JPIJQSOTBSSVTP-GBXIJSLDSA-M Marvin 26.1 7 2026-09-18 -CPD-19877 SMILE OC[C@@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19877 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19877 InChIKey JPIJQSOTBSSVTP-PWNYCUMCSA-M Marvin 26.1 7 2026-09-18 -CPD-19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-18 -CPD-19879 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-18 -CPD-19879 InChIKey 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Marvin 26.1 7 2026-09-18 -CPD-19883 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19883 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -CPD-19884 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19884 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-19884 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-19886 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C23H36O23P -1 Marvin 26.1 7 2026-09-18 -CPD-19888 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19888 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19888 InChIKey SVSJADIUUOOBST-CMPLNLGQSA-L Marvin 26.1 7 2026-09-18 -CPD-19889 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19889 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 -CPD-19889 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19890 SMILE CC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-18 -CPD-19890 InChI InChI=1S/C13H23O8P/c1-10(2)5-3-4-6-11(14)7-13(16)20-8-12(15)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-18 -CPD-19890 InChIKey WVUQZUGRTYRNNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-19891 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19891 InChI InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19891 InChIKey DZPMBJHSZPWWDS-ZIBCJSCZSA-O Marvin 26.1 7 2026-09-18 -CPD-19892 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19892 InChI InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19892 InChIKey ADHQBWGHPFFYKI-JKLQHZFJSA-O Marvin 26.1 7 2026-09-18 -CPD-19893 SMILE CC[C@@]12CC3(OC33Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19893 InChI InChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/p+1/t17-,19-,20+,21?,22?/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19893 InChIKey BOHJHCDMBHKGFD-OGQGWYMCSA-O Marvin 26.1 7 2026-09-18 -CPD-19894 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -CPD-19894 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-18 -CPD-19894 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-18 -CPD-19895 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C24H31N2O5 1 Marvin 26.1 7 2026-09-18 -CPD-19895 InChI InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/p+1/t18-,19?,20+,22+,23+,24-/m0/s1 C24H31N2O5 1 Marvin 26.1 7 2026-09-18 -CPD-19895 InChIKey SASWULSUPROHRT-LZUIEUJZSA-O Marvin 26.1 7 2026-09-18 -CPD-19897 SMILE CC[C@@]12C[C@@](O)(C3N(C)c4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19897 InChI InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19897 InChIKey VCANAWRETHJMLW-CTILAWNOSA-O Marvin 26.1 7 2026-09-18 -CPD-19898 SMILE CC[C@@]12C[C@@](O)(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19898 InChI InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16?,17-,19-,20-,21+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-19898 InChIKey GITWMSHGVHCOTC-LWKDCUQFSA-O Marvin 26.1 7 2026-09-18 -CPD-19899 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19899 InChI InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/p+1/t16-,17?,18+,20+,21+,22-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-19899 InChIKey HVBGZKVTJLINJW-AZNOBPCBSA-O Marvin 26.1 7 2026-09-18 -CPD-199 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-199 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-199 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -CPD-19905 SMILE CCC(C)(O)C(=O)CCCCC1OC(=O)C=C1 C13H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19905 InChI InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10?,13-/m1/s1 C13H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19905 InChIKey UOBYXVHBYDUQMN-JLOHTSLTSA-N Marvin 26.1 7 2026-09-18 -CPD-19906 SMILE CC(C)CCC[C@@H](O)[C@@H]1[C@@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19906 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m0/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19906 InChIKey MZARLLPKPUWXEX-AXFHLTTASA-N Marvin 26.1 7 2026-09-18 -CPD-19907 SMILE CC(C)CCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19907 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19907 InChIKey MZARLLPKPUWXEX-OUAUKWLOSA-N Marvin 26.1 7 2026-09-18 -CPD-19908 SMILE CCC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19908 InChI InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t8?,9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19908 InChIKey LOMGRMLVVBQVNJ-HUAZRZQGSA-N Marvin 26.1 7 2026-09-18 -CPD-19909 SMILE CCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19909 InChI InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19909 InChIKey ONFPUQOPHZOEKF-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-19910 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 -CPD-19910 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3/t25-,29-,30+,31+,32+,34+,35+/m1/s1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-18 -CPD-19910 InChIKey FEPMHVLSLDOMQC-IYPFLVAKSA-K Marvin 26.1 7 2026-09-18 -CPD-19911 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-19911 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-19911 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-18 -CPD-19912 SMILE CCCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19912 InChI InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-19912 InChIKey JWZVDINGVWOBKH-OUAUKWLOSA-N Marvin 26.1 7 2026-09-18 -CPD-19914 SMILE CC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19914 InChI InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-19914 InChIKey XFLPHFRVXZHTDQ-KXUCPTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-19915 SMILE CCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C9H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-19915 InChI InChI=1S/C9H16O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m1/s1 C9H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-19915 InChIKey QXCJMSMGYHDDLQ-BWZBUEFSSA-N Marvin 26.1 7 2026-09-18 -CPD-19916 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CC([O-])=NC1=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19916 InChI InChI=1S/C9H11NO6/c11-2-4-6(13)7(14)8(16-4)3-1-5(12)10-9(3)15/h1,4,6-8,11,13-14H,2H2,(H,10,12,15)/p-1/t4-,6-,7-,8+/m1/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-19916 InChIKey FFLUMYXAPXARJP-JBBNEOJLSA-M Marvin 26.1 7 2026-09-18 -CPD-19917 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=COC(=O)N=C1[O-] C9H10NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-19917 InChI InChI=1S/C9H11NO7/c11-1-4-5(12)6(13)7(17-4)3-2-16-9(15)10-8(3)14/h2,4-7,11-13H,1H2,(H,10,14,15)/p-1/t4-,5-,6-,7+/m1/s1 C9H10NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-19917 InChIKey REFHNSOTFKKRAI-GBNDHIKLSA-M Marvin 26.1 7 2026-09-18 -CPD-19918 SMILE CC(C)CCCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C13H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-19918 InChI InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12-/m1/s1 C13H24O4 0 Marvin 26.1 7 2026-09-18 -CPD-19918 InChIKey XRKZVXDFKCVICZ-IJLUTSLNSA-N Marvin 26.1 7 2026-09-18 -CPD-19919 SMILE CC(C)CCCCC(=O)CC(=O)SCCN=C(C)[O-] C14H24NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-19919 InChI InChI=1S/C14H25NO3S/c1-11(2)6-4-5-7-13(17)10-14(18)19-9-8-15-12(3)16/h11H,4-10H2,1-3H3,(H,15,16)/p-1 C14H24NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-19919 InChIKey BULICZBEWYVKKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19920 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C=O C12H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-19920 InChI InChI=1S/C12H16O2/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,11-12,14H,10H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1 C12H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-19920 InChIKey DGTDQLBODFQKFP-QHHLHPODSA-N Marvin 26.1 7 2026-09-18 -CPD-19921 SMILE C\C=C\C(=O)C1=C/C(/SC[C@H](N=C(C)[O-])C(=O)O\1)=C1\[NH2+]CCC=C1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-19921 InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-19921 InChIKey RHGMVWUZXGSXCT-IAGKGVPHSA-N Marvin 26.1 7 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CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H76O9P -1 Marvin 26.1 7 2026-09-18 -CPD-19968 InChI InChI=1S/C41H77O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h23,25,27,30-33,37-45H,9-22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b34-23+,35-25+,36-27-/t31?,32?,33?,37-,38-,39+,40+,41+/m1/s1 C41H76O9P -1 Marvin 26.1 7 2026-09-18 -CPD-19968 InChIKey DCOZMBMFGUCCLJ-SBAOAUTMSA-M Marvin 26.1 7 2026-09-18 -CPD-19971 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 -CPD-19971 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-18 -CPD-19971 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -CPD-19975 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-19975 InChI InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-19975 InChIKey DMAPAHUEYHXRFI-WDSKDSINSA-J Marvin 26.1 7 2026-09-18 -CPD-19976 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 -CPD-19976 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-18 -CPD-19976 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-18 -CPD-19977 SMILE Cc1cc(ccc1-n1c(CCC([O-])=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O C24H21N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19977 InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)/p-1 C24H21N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-19977 InChIKey YVPGZQLRPAGKLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19978 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H15N2O7S -1 Marvin 26.1 7 2026-09-18 -CPD-19978 InChI InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O7S -1 Marvin 26.1 7 2026-09-18 -CPD-19978 InChIKey HLZXTFWTDIBXDF-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 -CPD-19979 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C12H15N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19979 InChI InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19979 InChIKey YIZYCHKPHCPKHZ-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 -CPD-19980 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=S C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-18 -CPD-19980 InChI InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-18 -CPD-19980 InChIKey XMIFBEZRFMTGRL-TURQNECASA-M Marvin 26.1 7 2026-09-18 -CPD-19981 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=C(CC(=O)OC)C([O-])=NC1=O C13H17N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19981 InChI InChI=1S/C13H18N2O8/c1-21-8(17)3-6-4-15(13(20)14-11(6)19)12-10(22-2)9(18)7(5-16)23-12/h4,7,9-10,12,16,18H,3,5H2,1-2H3,(H,14,19,20)/p-1/t7-,9-,10-,12-/m1/s1 C13H17N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19981 InChIKey XOTXNXXJZCFUOA-UGKPPGOTSA-M Marvin 26.1 7 2026-09-18 -CPD-19982 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=O C12H18N3O9S -1 Marvin 26.1 7 2026-09-18 -CPD-19982 InChI InChI=1S/C12H19N3O9S/c16-5-7-8(17)9(18)11(24-7)15-4-6(10(19)14-12(15)20)3-13-1-2-25(21,22)23/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,20)(H,21,22,23)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O9S -1 Marvin 26.1 7 2026-09-18 -CPD-19982 InChIKey VJKJOPUEUOTEBX-TURQNECASA-M Marvin 26.1 7 2026-09-18 -CPD-19983 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=S C12H16N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-19983 InChI InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-19983 InChIKey VKLFQTYNHLDMDP-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 -CPD-19984 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=O C12H16N3O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19984 InChI InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O8 -1 Marvin 26.1 7 2026-09-18 -CPD-19984 InChIKey VSCNRXVDHRNJOA-PNHWDRBUSA-M Marvin 26.1 7 2026-09-18 -CPD-19986 SMILE [NH3+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H15N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD-19986 InChI InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1 C10H15N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD-19986 InChIKey LOEDKMLIGFMQKR-JXOAFFINSA-N Marvin 26.1 7 2026-09-18 -CPD-19988 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-18 -CPD-19988 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-18 -CPD-19988 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19989 SMILE CCc1cc(ccn1)C(N)=S=O C8H10N2OS 0 Marvin 26.1 7 2026-09-18 -CPD-19989 InChI InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3 C8H10N2OS 0 Marvin 26.1 7 2026-09-18 -CPD-19989 InChIKey QDQQNGZRIJPDGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19990 SMILE CCc1cc(ccn1)C(=N)S([O-])=O C8H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-19990 InChI InChI=1S/C8H10N2O2S/c1-2-7-5-6(3-4-10-7)8(9)13(11)12/h3-5,9H,2H2,1H3,(H,11,12)/p-1 C8H9N2O2S -1 Marvin 26.1 7 2026-09-18 -CPD-19990 InChIKey BDTNVHOFXWADHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-19991 SMILE CCc1cc(ccn1)C(O)=N C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-19991 InChI InChI=1S/C8H10N2O/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-19991 InChIKey LWTBJUQFUISATQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19992 SMILE CCc1cc(ccn1)C(=N)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-18 -CPD-19992 InChI InChI=1S/C29H35N9O14P2/c1-2-14-7-13(3-5-33-14)19(30)15-4-6-37(8-16(15)26(32)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)38-12-36-20-25(31)34-11-35-27(20)38/h3-8,11-12,17-18,21-24,28-30,39-42H,2,9-10H2,1H3,(H5-,31,32,34,35,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-18 -CPD-19992 InChIKey NLTLAIGHVDTDHW-QEFSYXKZSA-M Marvin 26.1 7 2026-09-18 -CPD-19993 SMILE CCc1cc(ccn1)C(=O)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-19993 InChI InChI=1S/C29H34N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H5-,30,31,33,34,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-19993 InChIKey VHRYXUSNKVUYLZ-QEFSYXKZSA-M Marvin 26.1 7 2026-09-18 -CPD-19994 SMILE CC([O-])=[NH+]c1ccc(\C=N\NC([S-])=N)cc1 C10H11N4OS -1 Marvin 26.1 7 2026-09-18 -CPD-19994 InChI InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/p-1/b12-6+ C10H11N4OS -1 Marvin 26.1 7 2026-09-18 -CPD-19994 InChIKey SRVJKTDHMYAMHA-WUXMJOGZSA-M Marvin 26.1 7 2026-09-18 -CPD-19995 SMILE SC(=N)c1ccccc1 C7H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-19995 InChI InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-19995 InChIKey QIOZLISABUUKJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19996 SMILE NC(=S)c1ccncc1 C6H6N2S 0 Marvin 26.1 7 2026-09-18 -CPD-19996 InChI InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) C6H6N2S 0 Marvin 26.1 7 2026-09-18 -CPD-19996 InChIKey KPIIGXWUNXGGCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19997 SMILE Cc1ccc(s1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-19997 InChI InChI=1S/C12H10N2O3S/c1-8-2-7-11(18-8)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-19997 InChIKey XGEBWCHNAZADCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-19998 SMILE CC1=CC=C(C([O-])=[NH+]c2ccc(cc2)[N+]([O-])=O)S1(=O)=O C12H10N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-19998 InChI InChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-19998 InChIKey MXFQBXHKRHIMSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-2 SMILE [Cs+] Cs 1 Marvin 26.1 7 2026-09-18 -CPD-2 InChI InChI=1S/Cs/q+1 Cs 1 Marvin 26.1 7 2026-09-18 -CPD-2 InChIKey NCMHKCKGHRPLCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-18 -CPD-20000 SMILE CC1=S(=O)=C(C=C1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-20000 InChI InChI=1S/C12H10N2O4S/c1-8-2-7-11(19(8)18)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-20000 InChIKey GYWZKEFFANCZJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20001 SMILE C(CC1OCCCO1)Sc1nnc(o1)-c1ccccc1 C14H16N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20001 InChI InChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2 C14H16N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20001 InChIKey OFHWAPIIXDHHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20002 SMILE O=S(CCC1OCCCO1)c1nnc(o1)-c1ccccc1 C14H16N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-20002 InChI InChI=1S/C14H16N2O4S/c17-21(10-7-12-18-8-4-9-19-12)14-16-15-13(20-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2 C14H16N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-20002 InChIKey DGIATUPZCIFWQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20006 SMILE FC(F)(F)CCC(=O)N1CCC2(CC(=NO2)c2ccccc2)CC1 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20006 InChI InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20006 InChIKey IBVDSAFESRHIBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20007 SMILE O=C=C1C=C[N]C=C1 C6H4NO 0 Marvin 26.1 7 2026-09-18 -CPD-20007 InChI InChI=1S/C6H4NO/c8-5-6-1-3-7-4-2-6/h1-4H C6H4NO 0 Marvin 26.1 7 2026-09-18 -CPD-20007 InChIKey RYAGVHNWJVQVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1O C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20008 InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/p-2/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20008 InChIKey GZPCDCKLGMEXOS-HZLQZMKMSA-L Marvin 26.1 7 2026-09-18 -CPD-20009 SMILE N=N H2N2 0 Marvin 26.1 7 2026-09-18 -CPD-20009 InChI InChI=1S/H2N2/c1-2/h1-2H H2N2 0 Marvin 26.1 7 2026-09-18 -CPD-20009 InChIKey RAABOESOVLLHRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20010 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O C21H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-20010 InChI InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-18 -CPD-20010 InChIKey VZBPTZZTCBNBOZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-18 -CPD-20011 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O C27H34O15 0 Marvin 26.1 7 2026-09-18 -CPD-20011 InChI InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H34O15 0 Marvin 26.1 7 2026-09-18 -CPD-20011 InChIKey WAWHTTXPRUWFCZ-DBGLWBBTSA-N Marvin 26.1 7 2026-09-18 -CPD-20012 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-20012 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-20012 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-18 -CPD-20014 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -CPD-20014 InChI InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/p-2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -CPD-20014 InChIKey FIAAVMJLAGNUKW-VQVVXJKKSA-L Marvin 26.1 7 2026-09-18 -CPD-20015 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2OC(O)(CC(=O)c2c1O)c1ccc(O)cc1 C21H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-20015 InChI InChI=1S/C21H22O11/c22-7-13-16(26)18(28)19(29)20(31-13)15-10(24)5-12-14(17(15)27)11(25)6-21(30,32-12)8-1-3-9(23)4-2-8/h1-5,13,16,18-20,22-24,26-30H,6-7H2/t13-,16-,18+,19-,20+,21?/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-20015 InChIKey XANYTXLTBWWGAJ-QMPIUYLCSA-N Marvin 26.1 7 2026-09-18 -CPD-20016 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c2C(=O)CC(O)(Oc2c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-])c1ccc(O)cc1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 -CPD-20016 InChI InChI=1S/C27H32O16/c28-6-11-16(32)20(36)22(38)25(41-11)14-18(34)13-10(31)5-27(40,8-1-3-9(30)4-2-8)43-24(13)15(19(14)35)26-23(39)21(37)17(33)12(7-29)42-26/h1-4,11-12,16-17,20-23,25-26,28-30,32-40H,5-7H2/p-1/t11-,12-,16-,17-,20+,21+,22-,23-,25+,26+,27?/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 -CPD-20016 InChIKey MOFALENOUFVZRM-IGHLKJQESA-M Marvin 26.1 7 2026-09-18 -CPD-20017 SMILE Clc1cc(Cl)cc(c1)C1(CC(Cl)(Cl)Cl)CO1 C10H7Cl5O 0 Marvin 26.1 7 2026-09-18 -CPD-20017 InChI InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2 C10H7Cl5O 0 Marvin 26.1 7 2026-09-18 -CPD-20017 InChIKey IBZHOAONZVJLOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20018 SMILE Nn1nnc2ccccc12 C6H6N4 0 Marvin 26.1 7 2026-09-18 -CPD-20018 InChI InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2 C6H6N4 0 Marvin 26.1 7 2026-09-18 -CPD-20018 InChIKey JCXKHYLLVKZPKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-2002 SMILE C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 -CPD-2002 InChI InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/p-1/t18-,19+,26+,27-/m0/s1 C35H38N5O11 -1 Marvin 26.1 7 2026-09-18 -CPD-2002 InChIKey LLMKLMMXMOTPRU-YOAXHERRSA-M Marvin 26.1 7 2026-09-18 -CPD-20021 SMILE Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1 C13H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-20021 InChI InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H C13H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-20021 InChIKey XNWPXDGRBWJIES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20022 SMILE Oc1cc(O)c(C=O)c(O)c1 C7H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-20022 InChI InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H C7H6O4 0 Marvin 26.1 7 2026-09-18 -CPD-20022 InChIKey BTQAJGSMXCDDAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20023 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-] C27H31O16 -1 Marvin 26.1 7 2026-09-18 -CPD-20023 InChI InChI=1S/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2/p-1/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-18 -CPD-20023 InChIKey LNMNCAAOLZJCPN-DBGLWBBTSA-M Marvin 26.1 7 2026-09-18 -CPD-20025 SMILE O=C(CCc1ccccc1)c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-18 -CPD-20025 InChI InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C15H14O 0 Marvin 26.1 7 2026-09-18 -CPD-20025 InChIKey QGGZBXOADPVUPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20026 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H57N4O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20026 InChI InChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1 C43H57N4O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20026 InChIKey DLPFYGTUMXCNLJ-WSSVZIAPSA-L Marvin 26.1 7 2026-09-18 -CPD-20027 SMILE [NH3+]CCCC[C@H]([NH3+])CC([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20027 InChI InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20027 InChIKey PJDINCOFOROBQW-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -CPD-20028 SMILE [NH3+]CCCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20028 InChI InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20028 InChIKey NMDDZEVVQDPECF-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -CPD-20029 SMILE [NH3+]CCC(O)C[NH3+] C4H14N2O 2 Marvin 26.1 7 2026-09-18 -CPD-20029 InChI InChI=1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2 C4H14N2O 2 Marvin 26.1 7 2026-09-18 -CPD-20029 InChIKey HXMVNCMPQGPRLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-20030 SMILE CC(=C)[C@H]1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-20030 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-18 -CPD-20030 InChIKey RUMOYJJNUMEFDD-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-20031 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-20031 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-20031 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-18 -CPD-20032 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-20032 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-20032 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 -CPD-20033 SMILE O=C1c2nc[nH]c2Nc2nccn12 C7H5N5O 0 Marvin 26.1 7 2026-09-18 -CPD-20033 InChI InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)11-7-8-1-2-12(6)7/h1-3H,(H,8,11)(H,9,10) C7H5N5O 0 Marvin 26.1 7 2026-09-18 -CPD-20033 InChIKey JAQUADIPBIOFCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20034 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-20034 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-18 -CPD-20034 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20035 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-20035 InChI InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p-1/t6-,7+,8+/m0/s1 C11H15N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD-20035 InChIKey ZADFQQACHTYMIF-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 -CPD-20036 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20036 InChI InChI=1S/C11H18N5O12P3/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,12,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-3/t6-,7+,8+/m0/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20036 InChIKey IHCUIOJGPHXEOP-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -CPD-20037 SMILE CCCc1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD-20037 InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD-20037 InChIKey ODLMAHJVESYWTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20038 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20038 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b27-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20038 InChIKey PYLPHVPVRWKPAL-PSGQPRMVSA-J Marvin 26.1 7 2026-09-18 -CPD-20039 SMILE O[C@@H]1c2ccc(O)cc2OC[C@]1(O)c1cc2OCOc2cc1O C16H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-20039 InChI InChI=1S/C16H14O7/c17-8-1-2-9-12(3-8)21-6-16(20,15(9)19)10-4-13-14(5-11(10)18)23-7-22-13/h1-5,15,17-20H,6-7H2/t15-,16+/m1/s1 C16H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-20039 InChIKey KHOHESBWQHHPLS-CVEARBPZSA-N Marvin 26.1 7 2026-09-18 -CPD-20040 SMILE Oc1ccc2C[C@](O)(COc2c1)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-20040 InChI InChI=1S/C16H14O6/c17-10-2-1-9-6-16(19,7-20-13(9)3-10)11-4-14-15(5-12(11)18)22-8-21-14/h1-5,17-19H,6-8H2/t16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-20040 InChIKey HQMOTYNSXCURDB-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -CPD-20042 SMILE CC(=C)c1cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2o1 C20H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-20042 InChI InChI=1S/C20H16O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-8,19,21-22H,1,9H2,2H3/t19-,20+/m0/s1 C20H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-20042 InChIKey KHFZEHXVYWEIHZ-VQTJNVASSA-N Marvin 26.1 7 2026-09-18 -CPD-20043 SMILE COc1cc2OC[C@]3(O)[C@@H](Oc4cc(O)ccc34)c2cc1CC=C(C)C C21H22O5 0 Marvin 26.1 7 2026-09-18 -CPD-20043 InChI InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 C21H22O5 0 Marvin 26.1 7 2026-09-18 -CPD-20043 InChIKey WOKIXZBYDPTMJD-LEWJYISDSA-N Marvin 26.1 7 2026-09-18 -CPD-20046 SMILE OC[C@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20046 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20046 InChIKey JPIJQSOTBSSVTP-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 -CPD-20047 SMILE CCCCCCC=C=CC(=O)N(CCS)C(C)=O C14H23NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-20047 InChI InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)15(11-12-18)13(2)16/h8,10,18H,3-7,11-12H2,1-2H3 C14H23NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-20047 InChIKey OMCROYZNXNBCBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20048 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=C([*])C(=O)c2c1O)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9 -1 Marvin 26.1 7 2026-09-18 -CPD-20049 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20049 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20049 InChIKey WWBNBPSEKLOHJU-RFEZBLSLSA-M Marvin 26.1 7 2026-09-18 -CPD-20050 SMILE Oc1ccc(CC=[N+]([O-])[O-])cc1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20050 InChI InChI=1S/C8H8NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,6H,5H2,(H-,10,11,12)/q-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20050 InChIKey CSVYVVQDEQONIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20051 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-20051 InChI InChI=1S/C18H24N4O8S/c19-12(18(28)29)5-6-14(24)21-13(17(27)20-8-16(25)26)9-31-15(22-30)7-10-1-3-11(23)4-2-10/h1-4,12-13,23,30H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-20051 InChIKey ASVZVVIRLJACCB-XUJJJAFJSA-K Marvin 26.1 7 2026-09-18 -CPD-20052 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20052 InChI InChI=1S/C13H17N3O5S/c14-10(13(20)15-6-12(18)19)7-22-11(16-21)5-8-1-3-9(17)4-2-8/h1-4,10,17,21H,5-7,14H2,(H,15,20)(H,18,19)/p-1/b16-11-/t10-/m0/s1 C13H16N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20052 InChIKey XWMFADDZWPFBPQ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-18 -CPD-20053 SMILE ON=C([S-])Cc1ccc(O)cc1 C8H8NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-20053 InChI InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)/p-1 C8H8NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-20053 InChIKey LPISVKQODWVLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20054 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO7S 0 Marvin 26.1 7 2026-09-18 -CPD-20054 InChI InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO7S 0 Marvin 26.1 7 2026-09-18 -CPD-20054 InChIKey SOUNOQPUSGGIJJ-RFEZBLSLSA-N Marvin 26.1 7 2026-09-18 -CPD-20055 SMILE Oc1ccc(CC([S-])=NOS([O-])(=O)=O)cc1 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-18 -CPD-20055 InChI InChI=1S/C8H9NO5S2/c10-7-3-1-6(2-4-7)5-8(15)9-14-16(11,12)13/h1-4,10H,5H2,(H,9,15)(H,11,12,13)/p-2 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-18 -CPD-20055 InChIKey ZTPMQVNUISITTG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-20056 SMILE Oc1ccc(CN=C=S)cc1 C8H7NOS 0 Marvin 26.1 7 2026-09-18 -CPD-20056 InChI InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2 C8H7NOS 0 Marvin 26.1 7 2026-09-18 -CPD-20056 InChIKey ATKWJXUJUNLTFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20057 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -CPD-20057 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -CPD-20057 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -CPD-20058 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])C(N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)CC)[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20058 InChI InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)/p-6/t31-,32?,33-,34-,36+,37+,38+,39+,40+,41+,42-,44?,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20058 InChIKey YAMZKVXJHUGXEM-LMCCACNJSA-H Marvin 26.1 7 2026-09-18 -CPD-20059 SMILE CCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20059 InChI InChI=1S/C55H96N16O13/c1-6-7-8-9-13-16-43(74)62-35(17-23-56)50(79)71-45(33(5)73)55(84)67-38(20-26-59)47(76)66-40-22-28-61-54(83)44(32(4)72)70-51(80)39(21-27-60)64-46(75)36(18-24-57)65-52(81)41(29-31(2)3)68-53(82)42(30-34-14-11-10-12-15-34)69-48(77)37(19-25-58)63-49(40)78/h10-12,14-15,31-33,35-42,44-45,72-73H,6-9,13,16-30,56-60H2,1-5H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20059 InChIKey MUZYEKLWXWDOOD-RUDZPDEXSA-H Marvin 26.1 7 2026-09-18 -CPD-20060 SMILE CCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C54H88N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20060 InChI InChI=1S/C54H94N16O13/c1-6-7-8-12-15-42(73)61-34(16-22-55)49(78)70-44(32(5)72)54(83)66-37(19-25-58)46(75)65-39-21-27-60-53(82)43(31(4)71)69-50(79)38(20-26-59)63-45(74)35(17-23-56)64-51(80)40(28-30(2)3)67-52(81)41(29-33-13-10-9-11-14-33)68-47(76)36(18-24-57)62-48(39)77/h9-11,13-14,30-32,34-41,43-44,71-72H,6-8,12,15-29,55-59H2,1-5H3,(H,60,82)(H,61,73)(H,62,77)(H,63,74)(H,64,80)(H,65,75)(H,66,83)(H,67,81)(H,68,76)(H,69,79)(H,70,78)/p-6/t31-,32-,34+,35+,36+,37+,38+,39+,40+,41-,43+,44+/m1/s1 C54H88N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20060 InChIKey DFEINBRRTFYPQB-KOEMQTGPSA-H Marvin 26.1 7 2026-09-18 -CPD-20061 SMILE CCCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20061 InChI InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p-6/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-20061 InChIKey RGUCBEFVOXUBFX-KKUCYLEMSA-H Marvin 26.1 7 2026-09-18 -CPD-20062 SMILE CC[C@@H](C)CCC(O)CC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-20062 InChI InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)/p-6/t31-,32-,33-,35?,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O14 -6 Marvin 26.1 7 2026-09-18 -CPD-20062 InChIKey VXKUKGSGMZZTDI-JHFUZREUSA-H Marvin 26.1 7 2026-09-18 -CPD-20063 SMILE CC(C)CCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20063 InChI InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20063 InChIKey OEOIWYCWCDBOPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20065 SMILE CCC(C)CCC(O)CC([O-])=O C9H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20065 InChI InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1 C9H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20065 InChIKey CKOHYUUVZVLYIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20067 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20067 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-18 -CPD-20068 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20068 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20068 InChIKey WEOMLABQFSVBKP-PARKMBRWSA-K Marvin 26.1 7 2026-09-18 -CPD-20069 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20069 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(68(89)63(47-84)101-78)105-80-73(94)77(70(91)64(48-85)103-80)107-81-74(95)76(69(90)65(49-86)104-81)106-79-72(93)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20069 InChIKey JVFOXZWIJXUDDC-AFORAGQFSA-K Marvin 26.1 7 2026-09-18 -CPD-20070 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20070 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 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C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-20073 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-20073 InChIKey XWCYDHJOKKGVHC-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -CPD-20074 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H13N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20074 InChI InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20074 InChIKey SNNBPMAXGYBMHM-JXOAFFINSA-M Marvin 26.1 7 2026-09-18 -CPD-20075 SMILE C[C@@H]1CC[C@H]2[C@]3(C)C[C@@H]3CC(C)(C)C[C@@]12O C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-20075 InChI InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-20075 InChIKey KVFZUTBKAXAVDX-CYHVGBIXSA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -CPD-20171 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O8 0 Marvin 26.1 7 2026-09-18 -CPD-20171 InChI InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-18 -CPD-20171 InChIKey VWIPRLLXWTUBOM-KLMFUOAUSA-N Marvin 26.1 7 2026-09-18 -CPD-20172 SMILE COc1cc(C)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-20172 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(25)17(12)20(28)32-10-13-8-23(29)11-21(2,3)19(27)18(23)22(4)9-16(26)24(13,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-20172 InChIKey VLEMRNJNGITGCB-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 -CPD-20173 SMILE COc1cc(O)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20173 InChI InChI=1S/C24H31ClO8/c1-11-16(13(26)6-14(32-5)17(11)25)20(29)33-9-12-7-23(30)10-21(2,3)19(28)18(23)22(4)8-15(27)24(12,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H31ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20173 InChIKey RFGVTAUBLVGNQH-IQEKTTGQSA-N Marvin 26.1 7 2026-09-18 -CPD-20175 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)CC3C=C(C=O)[C@]12O C23H27ClO6 0 Marvin 26.1 7 2026-09-18 -CPD-20175 InChI InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12?,14-,17+,22+,23-/m0/s1 C23H27ClO6 0 Marvin 26.1 7 2026-09-18 -CPD-20175 InChIKey UHFQTECWVLYLBG-TUVUYQQTSA-N Marvin 26.1 7 2026-09-18 -CPD-20176 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20176 InChI InChI=1S/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20176 InChIKey UMEBHTBMSZKYQM-UEXMDZLUSA-N Marvin 26.1 7 2026-09-18 -CPD-20177 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20177 InChI InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20177 InChIKey QXPGYRDUXBYJHG-NDVLAHOZSA-N Marvin 26.1 7 2026-09-18 -CPD-20178 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20178 InChI InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20178 InChIKey PBSFHHQIJGTBQH-NDVLAHOZSA-N Marvin 26.1 7 2026-09-18 -CPD-20179 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO6 0 Marvin 26.1 7 2026-09-18 -CPD-20179 InChI InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1 C24H29ClO6 0 Marvin 26.1 7 2026-09-18 -CPD-20179 InChIKey QETHRCCHQRWBIJ-OXKPQTCESA-N Marvin 26.1 7 2026-09-18 -CPD-20180 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(O)c1 C24H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-20180 InChI InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-18 -CPD-20180 InChIKey ISKWRTCZWOXOOF-GNMVUSIZSA-N Marvin 26.1 7 2026-09-18 -CPD-20181 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C([O-])=O)[C@]12O C23H27O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20181 InChI InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27)/p-1/t12-,15+,17-,22-,23+/m1/s1 C23H27O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20181 InChIKey AOCKXACXCVTXBB-NJHYUGCKSA-M Marvin 26.1 7 2026-09-18 -CPD-20182 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20182 InChI InChI=1S/C24H33ClO7/c1-11-18(15(27)6-16(31-5)19(11)25)21(29)32-17-9-23(4)13-8-22(2,3)7-12(13)20(28)14(10-26)24(17,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 C24H33ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20182 InChIKey CDZOUKIQVOWDFN-DRCOUIQZSA-N Marvin 26.1 7 2026-09-18 -CPD-20183 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20183 InChI InChI=1S/C24H33ClO8/c1-10-16(13(27)6-14(32-5)18(10)25)21(30)33-15-8-23(4)17-11(7-22(2,3)20(17)29)19(28)12(9-26)24(15,23)31/h6,11-12,15,17,19-20,26-29,31H,7-9H2,1-5H3/t11-,12-,15-,17-,19+,20-,23-,24+/m1/s1 C24H33ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20183 InChIKey LQTJAFFCCNXSBS-BMJVCCQBSA-N Marvin 26.1 7 2026-09-18 -CPD-20184 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(C)c1Cl C24H29ClO5 0 Marvin 26.1 7 2026-09-18 -CPD-20184 InChI InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15+,18-,24-/m1/s1 C24H29ClO5 0 Marvin 26.1 7 2026-09-18 -CPD-20184 InChIKey HTYGPZSURXEEQG-OGWDGIBJSA-N Marvin 26.1 7 2026-09-18 -CPD-20186 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(O)c1 C24H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-20186 InChI InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3/t14-,17+,19-,24-/m1/s1 C24H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-20186 InChIKey HWLRIFRIRNSGBG-FYZPGWFASA-N Marvin 26.1 7 2026-09-18 -CPD-20187 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3CC(C=O)=C12 C23H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20187 InChI InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5,7,11,13,16,18,25-26H,6,8-10H2,1-4H3/t13-,16+,18-,23-/m1/s1 C23H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20187 InChIKey YKJKVMVWEPRNEG-APQAJVFDSA-N Marvin 26.1 7 2026-09-18 -CPD-20188 SMILE COc1cc(O)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20188 InChI InChI=1S/C24H31ClO7/c1-11-17(14(26)7-15(31-5)19(11)25)21(29)32-10-13-6-12-8-22(2,3)20(28)18(12)23(4)9-16(27)24(13,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12?,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20188 InChIKey CJNLXKYQKWFRHQ-NKKOJTMQSA-N Marvin 26.1 7 2026-09-18 -CPD-20189 SMILE COc1cc(C)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O7 0 Marvin 26.1 7 2026-09-18 -CPD-20189 InChI InChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(25)18(12)21(28)31-11-14-7-13-9-22(2,3)20(27)19(13)23(4)10-17(26)24(14,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3/t13?,17-,19-,20-,23-,24+/m1/s1 C24H32O7 0 Marvin 26.1 7 2026-09-18 -CPD-20189 InChIKey LBEGSQVVWJVFHH-MFWOBCTISA-N Marvin 26.1 7 2026-09-18 -CPD-20190 SMILE C[C@]12C[C@@H](O)[C@@]1(O)C(CO)=C[C@]1(O)CC(C)(C)[C@H](O)[C@H]21 C15H24O5 0 Marvin 26.1 7 2026-09-18 -CPD-20190 InChI InChI=1S/C15H24O5/c1-12(2)7-14(19)4-8(6-16)15(20)9(17)5-13(15,3)10(14)11(12)18/h4,9-11,16-20H,5-7H2,1-3H3/t9-,10-,11-,13-,14+,15+/m1/s1 C15H24O5 0 Marvin 26.1 7 2026-09-18 -CPD-20190 InChIKey LQKHQNLULMMOOE-SCHIXGKNSA-N Marvin 26.1 7 2026-09-18 -CPD-20192 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H28O7 0 Marvin 26.1 7 2026-09-18 -CPD-20192 InChI InChI=1S/C23H28O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3/t12-,16-,18-,19-,22-,23+/m1/s1 C23H28O7 0 Marvin 26.1 7 2026-09-18 -CPD-20192 InChIKey VNRLQDGXGABKPC-METLCYJQSA-N Marvin 26.1 7 2026-09-18 -CPD-20193 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H28O8 0 Marvin 26.1 7 2026-09-18 -CPD-20193 InChI InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H28O8 0 Marvin 26.1 7 2026-09-18 -CPD-20193 InChIKey BYWJNFQCWYEWHX-KLMFUOAUSA-N Marvin 26.1 7 2026-09-18 -CPD-20194 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20194 InChI InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H29ClO8 0 Marvin 26.1 7 2026-09-18 -CPD-20194 InChIKey RCBZBPPFXBBNCD-IQEKTTGQSA-N Marvin 26.1 7 2026-09-18 -CPD-20195 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-20195 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-18 -CPD-20195 InChIKey XXMVVKDVYBWXPQ-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 -CPD-20196 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20196 InChI InChI=1S/C24H31ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,16-17,26-27,29-30H,8-11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20196 InChIKey MTMJUSLUGGIJKC-FUVFEPFRSA-N Marvin 26.1 7 2026-09-18 -CPD-20197 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20197 InChI InChI=1S/C23H27ClO7/c1-11-17(13(26)5-14(27)18(11)24)19(28)31-16-8-21(4)15-7-20(2,3)10-22(15,29)6-12(9-25)23(16,21)30/h5-6,9,15-16,26-27,29-30H,7-8,10H2,1-4H3/t15-,16-,21-,22+,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20197 InChIKey YLRYEAULWVNKHX-ORDITMOKSA-N Marvin 26.1 7 2026-09-18 -CPD-20198 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 C24H30O8 0 Marvin 26.1 7 2026-09-18 -CPD-20198 InChI InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H30O8 0 Marvin 26.1 7 2026-09-18 -CPD-20198 InChIKey PETDNGRBYPTDNI-QSNWBFGMSA-N Marvin 26.1 7 2026-09-18 -CPD-20199 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O7 0 Marvin 26.1 7 2026-09-18 -CPD-20199 InChI InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-18 -CPD-20199 InChIKey ABFOJGYAILKEJB-MTJRIOAFSA-N Marvin 26.1 7 2026-09-18 -CPD-202 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-202 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-202 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-18 -CPD-20200 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C=O)[C@]12O C23H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-20200 InChI InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-20200 InChIKey SJZRUQOYQZRISL-IDOJSZHESA-N Marvin 26.1 7 2026-09-18 -CPD-20201 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20201 InChI InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20201 InChIKey XOGUZUVXPLTDMB-FUVFEPFRSA-N Marvin 26.1 7 2026-09-18 -CPD-20202 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](CC(C)(C)[C@@H]4O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20202 InChI InChI=1S/C24H29ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,10,12,16,18,20,27-28,30H,8-9H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-18 -CPD-20202 InChIKey LNEWYAZEAYTKQI-UEXMDZLUSA-N Marvin 26.1 7 2026-09-18 -CPD-20203 SMILE CCc1c(CC2=C(C)C3C(N2)\C(CC3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H39N4O8 -3 Marvin 26.1 7 2026-09-18 -CPD-20203 InChI InChI=1S/C33H42N4O8/c1-6-17-20(13-38)24(12-33(45)21(7-2)15(4)31(42)37-33)34-23(17)11-22-16(5)27-25(39)10-19(30(27)35-22)29-18(8-9-26(40)41)14(3)28(36-29)32(43)44/h7,14,18,27-28,30,34-36,38,45H,2,6,8-13H2,1,3-5H3,(H,37,42)(H,40,41)(H,43,44)/p-3/b29-19+/t14-,18-,27?,28-,30?,33?/m0/s1 C33H39N4O8 -3 Marvin 26.1 7 2026-09-18 -CPD-20203 InChIKey LYQKBOSZCGRRCF-HEMFHTGPSA-K Marvin 26.1 7 2026-09-18 -CPD-20204 SMILE CCc1c(CC2=C(C)C3C(N2)\C(C(=O)C3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H37N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-20204 InChI InChI=1S/C33H40N4O9/c1-6-16-18(12-38)22(11-33(46)19(7-2)14(4)31(43)37-33)34-21(16)10-20-15(5)24-28(35-20)25(30(42)29(24)41)27-17(8-9-23(39)40)13(3)26(36-27)32(44)45/h7,13,17,24,26,28,34-36,38,46H,2,6,8-12H2,1,3-5H3,(H,37,43)(H,39,40)(H,44,45)/p-3/b27-25-/t13-,17-,24?,26-,28?,33?/m0/s1 C33H37N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-20204 InChIKey VMGFYXBYQDFQNZ-KOKIPHPPSA-K Marvin 26.1 7 2026-09-18 -CPD-20205 SMILE Oc1ccc2N[C-](Sc2c1)C#N C8H5N2OS -1 Marvin 26.1 7 2026-09-18 -CPD-20205 InChI InChI=1S/C8H5N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,10-11H/q-1 C8H5N2OS -1 Marvin 26.1 7 2026-09-18 -CPD-20205 InChIKey NRZKYVXFXGOFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20206 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20206 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20206 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-20207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -CPD-20207 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -CPD-20207 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-18 -CPD-20208 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-20208 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11+,14+,15+,20+/m0/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-20208 InChIKey DVLIEEOCYVGZDS-GAWQNOGWSA-N Marvin 26.1 7 2026-09-18 -CPD-20209 SMILE [NH3+]C(CSc1cc(O)ccc1O)C([O-])=O C9H11NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-20209 InChI InChI=1S/C9H11NO4S/c10-6(9(13)14)4-15-8-3-5(11)1-2-7(8)12/h1-3,6,11-12H,4,10H2,(H,13,14) C9H11NO4S 0 Marvin 26.1 7 2026-09-18 -CPD-20209 InChIKey PPIPYRLQCKPBQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-2021 SMILE CC[C@]1(C)OC1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-18 -CPD-2021 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14?,16-/m0/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-18 -CPD-2021 InChIKey CZRJNVJQSPMQTQ-UKGUQDEXSA-M Marvin 26.1 7 2026-09-18 -CPD-20210 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-20210 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11-,14-,15-,20-/m1/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-18 -CPD-20210 InChIKey DVLIEEOCYVGZDS-RIWZETFMSA-N Marvin 26.1 7 2026-09-18 -CPD-20211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -CPD-20211 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18-,22-,23-,24+,30-/m1/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-18 -CPD-20211 InChIKey UIZNKBFSRZHFMA-FDGSWQJKSA-I Marvin 26.1 7 2026-09-18 -CPD-20212 SMILE Oc1ccc2nc(sc2c1)-c1nc(cs1)C([O-])=O C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20212 InChI InChI=1S/C11H6N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-4,14H,(H,15,16)/p-1 C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD-20212 InChIKey CYCGRDQQIOGCKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20213 SMILE CN1C(=O)C=C(C)c2cc3C(C)=CC(=O)N4C(C[NH3+])COc(c12)c34 C18H20N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-20213 InChI InChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3/p+1 C18H20N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-20213 InChIKey BJHHVEWRGQETER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20214 SMILE CC(C)[C@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-20214 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-20214 InChIKey QMAYBMKBYCGXDH-KFWWJZLASA-N Marvin 26.1 7 2026-09-18 -CPD-20215 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-20215 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-20215 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-18 -CPD-20216 SMILE 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InChI=1S/C20H32O2/c1-12-9-20-8-7-15-18(2,3)17(22)14(21)11-19(15,4)16(20)6-5-13(12)10-20/h9,13-17,21-22H,5-8,10-11H2,1-4H3/t13-,14-,15-,16+,17-,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-20322 InChIKey WNDMUTXXXQEUPV-VWZCVCQNSA-N Marvin 26.1 7 2026-09-18 -CPD-20323 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@@H](O)CC(C)(C)[C@H]1CC3 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-20323 InChI InChI=1S/C20H32O/c1-13-9-20-8-7-16-18(2,3)11-15(21)12-19(16,4)17(20)6-5-14(13)10-20/h9,14-17,21H,5-8,10-12H2,1-4H3/t14-,15+,16-,17+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-20323 InChIKey KMRGROLDAASNIW-UELOQWINSA-N Marvin 26.1 7 2026-09-18 -CPD-20324 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CC(=O)C[C@@]3(C)[C@@H]2CC=C1C=C C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-20324 InChI InChI=1S/C20H30O/c1-6-14-7-9-17-16(13(14)2)8-10-18-19(3,4)11-15(21)12-20(17,18)5/h6-7,13,16-18H,1,8-12H2,2-5H3/t13-,16-,17-,18-,20+/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-20324 InChIKey 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InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/p-3/b14-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20328 InChIKey SDXCRASCLFBFND-SDNWHVSQSA-K Marvin 26.1 7 2026-09-18 -CPD-20329 SMILE CC([O-])=N[C@@H](CO)C([O-])=O C5H7NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20329 InChI InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/p-2/t4-/m0/s1 C5H7NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20329 InChIKey JJIHLJJYMXLCOY-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -CPD-20330 SMILE C[C@@H](O)[C@H](N=C(C)[O-])C([O-])=O C6H9NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20330 InChI InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/p-2/t3-,5+/m1/s1 C6H9NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20330 InChIKey PEDXUVCGOLSNLQ-WUJLRWPWSA-L Marvin 26.1 7 2026-09-18 -CPD-20331 SMILE C[C@H](N=C(C)[O-])C([O-])=O C5H7NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-20331 InChI InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H7NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-20331 InChIKey KTHDTJVBEPMMGL-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -CPD-20332 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-20332 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-20332 InChIKey GMKMEZVLHJARHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20333 SMILE [O-]C(=O)C1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20333 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20333 InChIKey HXEACLLIILLPRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20336 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C11H11NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20336 InChI InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/p-2/t10-/m0/s1 C11H11NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-20336 InChIKey CAHKINHBCWCHCF-JTQLQIEISA-L Marvin 26.1 7 2026-09-18 -CPD-20338 SMILE CC(C)[C@H](N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20338 InChI InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20338 InChIKey IHYJTAOFMMMOPX-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-20340 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20340 InChI InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20340 InChIKey JCMUOFQHZLPHQP-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -CPD-20341 SMILE CC(C)[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20341 InChI InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20341 InChIKey STKYPAFSDFAEPH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-20342 SMILE [NH3+]CC([O-])=N[C@@H](CO)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20342 InChI InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20342 InChIKey BCCRXDTUTZHDEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-20343 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20343 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20343 InChIKey KGVHCTWYMPWEGN-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 -CPD-20345 SMILE [NH3+]CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C11H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20345 InChI InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1 C11H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20345 InChIKey JBCLFWXMTIKCCB-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -CPD-20346 SMILE [NH3+]CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C11H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20346 InChI InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/p-1/t9-/m0/s1 C11H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20346 InChIKey XBGGUPMXALFZOT-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -CPD-20347 SMILE [NH3+]CC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20347 InChI InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/p-1/t11-/m0/s1 C13H14N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20347 InChIKey AJHCSUXXECOXOY-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-20348 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20348 InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20348 InChIKey DEFJQIDDEAULHB-IMJSIDKUSA-M Marvin 26.1 7 2026-09-18 -CPD-20349 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C8H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20349 InChI InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 C8H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20349 InChIKey WPWUFUBLGADILS-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -CPD-20350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20350 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20350 InChIKey ZSOICJZJSRWNHX-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 -CPD-20351 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C13H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20351 InChI InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/p-2/t9-,10-/m0/s1 C13H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20351 InChIKey YZQCXOFQZKCETR-UWVGGRQHSA-L Marvin 26.1 7 2026-09-18 -CPD-20353 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C9H11N2O7 -3 Marvin 26.1 7 2026-09-18 -CPD-20353 InChI InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/p-3/t4-,5-/m0/s1 C9H11N2O7 -3 Marvin 26.1 7 2026-09-18 -CPD-20353 InChIKey CKAJHWFHHFSCDT-WHFBIAKZSA-K Marvin 26.1 7 2026-09-18 -CPD-20354 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCC([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20354 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20354 InChIKey JSIQVRIXMINMTA-ZDLURKLDSA-L Marvin 26.1 7 2026-09-18 -CPD-20355 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20355 InChI InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20355 InChIKey ZKQOUHVVXABNDG-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 -CPD-20356 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20356 InChI InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20356 InChIKey OCYROESYHWUPBP-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -CPD-20357 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20357 InChI InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p-1/t7-,8-,9-,10-/m0/s1 C12H23N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20357 InChIKey BCVIOZZGJNOEQS-XKNYDFJKSA-M Marvin 26.1 7 2026-09-18 -CPD-20358 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20358 InChI InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/p-2/t5-,6-,8-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20358 InChIKey HZYHBDVRCBDJJV-HAFWLYHUSA-L Marvin 26.1 7 2026-09-18 -CPD-20359 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20359 InChI InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20359 InChIKey QNBYCZTZNOVDMI-HGNGGELXSA-M Marvin 26.1 7 2026-09-18 -CPD-20360 SMILE O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCC[NH2+]1)C([O-])=O C10H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-20360 InChI InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1 C10H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-20360 InChIKey ONPXCLZMBSJLSP-CSMHCCOUSA-N Marvin 26.1 7 2026-09-18 -CPD-20361 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC([O-])=N1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-20361 InChI InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-20361 InChIKey HLPLTUJPJMFPMP-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -CPD-20362 SMILE [O-]C(=N)CCC(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H11N3O5 -4 Marvin 26.1 7 2026-09-18 -CPD-20362 InChI InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/p-4/t5-,6?/m0/s1 C10H11N3O5 -4 Marvin 26.1 7 2026-09-18 -CPD-20362 InChIKey ILAITOFTZJRIFJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-18 -CPD-20363 SMILE CC(C)C(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H13N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-20363 InChI InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-3/t6-,8?/m0/s1 C10H13N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-20363 InChIKey DTSWLLBBGHRXQH-UUEFVBAFSA-K Marvin 26.1 7 2026-09-18 -CPD-20364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20364 InChI InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20364 InChIKey UPJONISHZRADBH-XPUUQOCRSA-L Marvin 26.1 7 2026-09-18 -CPD-20365 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20365 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20365 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -CPD-20366 SMILE CC(C)C[C@@H]1[NH+]=C([O-])CN=C1[O-] C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20366 InChI InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20366 InChIKey VQFHWKRNHGHZTK-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-20367 SMILE CC(C)C[C@@H]1[NH+]=C([O-])[C@H](C)N=C1[O-] C9H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20367 InChI InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/p-1/t6-,7-/m0/s1 C9H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20367 InChIKey DBJPZCJQDRPOME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -CPD-20368 SMILE [O-]C1=NCC(=O)N2CCC[C@@H]12 C7H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20368 InChI InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/p-1/t5-/m0/s1 C7H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20368 InChIKey OWOHLURDBZHNGG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-20369 SMILE CC(C)C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C11H17N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20369 InChI InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/p-1/t8-,9-/m0/s1 C11H17N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20369 InChIKey SZJNCZMRZAUNQT-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 -CPD-20370 SMILE [O-]C(=O)CC[C@@H]1N=C([O-])[C@H](CCC([O-])=O)[NH+]=C1[O-] C10H11N2O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20370 InChI InChI=1S/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/p-3/t5-,6-/m0/s1 C10H11N2O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20370 InChIKey NDCKGUDRHBPJAQ-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD-20371 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=NC1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20371 InChI InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/p-1/t9-/m0/s1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20371 InChIKey UZOJHXFWJFSFAI-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -CPD-20372 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20372 InChI InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20372 InChIKey ZVDPYSVOZFINEE-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-20374 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20374 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20374 InChIKey RCFDOSNHHZGBOY-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 -CPD-20375 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20375 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20375 InChIKey KTGFOCFYOZQVRJ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 -CPD-20376 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C11H19N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20376 InChI InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H19N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20376 InChIKey CNPNWGHRMBQHBZ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 -CPD-20377 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20377 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20377 InChIKey UCGDDTHMMVWVMV-FSPLSTOPSA-M Marvin 26.1 7 2026-09-18 -CPD-20378 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20378 InChI InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t5-,6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20378 InChIKey TWVKGYNQQAUNRN-ACZMJKKPSA-M Marvin 26.1 7 2026-09-18 -CPD-20379 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20379 InChI InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20379 InChIKey BCXBIONYYJCSDF-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -CPD-20380 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20380 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20380 InChIKey HSQGMTRYSIHDAC-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -CPD-20381 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20381 InChI InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20381 InChIKey MLTRLIITQPXHBJ-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-20382 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20382 InChI InChI=1S/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20382 InChIKey DVCSNHXRZUVYAM-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-20383 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20383 InChI InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20383 InChIKey NFNVDJGXRFEYTK-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 -CPD-20385 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20385 InChI InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20385 InChIKey MDSUKZSLOATHMH-IUCAKERBSA-M Marvin 26.1 7 2026-09-18 -CPD-20386 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20386 InChI InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20386 InChIKey ROHDXJUFQVRDAV-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-20387 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20387 InChI InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20387 InChIKey NFDYGNFETJVMSE-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -CPD-20388 SMILE [NH3+][C@@H](CO)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20388 InChI InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20388 InChIKey PPQRSMGDOHLTBE-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-20389 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20389 InChI InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1/t7-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20389 InChIKey NLKUJNGEGZDXGO-XVKPBYJWSA-M Marvin 26.1 7 2026-09-18 -CPD-20390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20390 InChI InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20390 InChIKey PNVLWFYAPWAQMU-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -CPD-20391 SMILE CC(C)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20391 InChI InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20391 InChIKey MYFMARDICOWMQP-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 -CPD-20392 SMILE CCCC\C=C/CCCCCCCC([O-])=O C14H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20392 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5- C14H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20392 InChIKey YWWVWXASSLXJHU-WAYWQWQTSA-M Marvin 26.1 7 2026-09-18 -CPD-20393 SMILE CCCCCCCC\C=C/CCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20393 InChI InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/p-1/b10-9- C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20393 InChIKey BBOWBNGUEWHNQZ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-20394 SMILE CCCCCCCC\C=C\CCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20394 InChI InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/p-1/b10-9+ C19H35O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20394 InChIKey BBOWBNGUEWHNQZ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-18 -CPD-20397 SMILE CC(C)CCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20397 InChI InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20397 InChIKey YETXGSGCWODRAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20398 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCO C20H39NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20398 InChI InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- C20H39NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20398 InChIKey BOWVQLFMWHZBEF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-20399 SMILE CCCCCCCCCCCCCCCC(O)=NCCO C18H37NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20399 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) C18H37NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20399 InChIKey HXYVTAGFYLMHSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-204 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(C[C@H](O)[C@@H]1O)OC2=O C19H23O7 -1 Marvin 26.1 7 2026-09-18 -CPD-204 InChI InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-18 -CPD-204 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-18 -CPD-20400 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20400 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20400 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20402 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-18 -CPD-20402 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-18 -CPD-20402 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-18 -CPD-20403 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C22H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-20403 InChI InChI=1S/C22H46NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23(2,3)4/h21,24H,5-20H2,1-4H3/t21-/m1/s1 C22H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-20403 InChIKey VXUOFDJKYGDUJI-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -CPD-20404 SMILE CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C25H52NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-20404 InChI InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 C25H52NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-20404 InChIKey SRRQPVVYXBTRQK-XMMPIXPASA-N Marvin 26.1 7 2026-09-18 -CPD-20405 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C27H52O12P -1 Marvin 26.1 7 2026-09-18 -CPD-20405 InChI InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-18 -CPD-20405 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-18 -CPD-20406 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO C17H34O4 0 Marvin 26.1 7 2026-09-18 -CPD-20406 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1 C17H34O4 0 Marvin 26.1 7 2026-09-18 -CPD-20406 InChIKey DCBSHORRWZKAKO-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -CPD-20407 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1NC(=[NH2+])N=C2[O-] C11H15N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-20407 InChI InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-20407 InChIKey OVYNGSFVYRPRCG-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CPD-20408 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C([O-])=NC1=N C10H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20408 InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/p-1/t6-,7+,8+/m0/s1 C10H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20408 InChIKey LUCHPKXVUGJYGU-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 -CPD-20409 SMILE OCCOCCOCCO C6H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-20409 InChI InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 C6H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-20409 InChIKey ZIBGPFATKBEMQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-2041 SMILE CC(C)[C@H]([NH3+])CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-2041 InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-2041 InChIKey GLUJNGJDHCTUJY-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD-20410 SMILE OCCOCCOCCOCCOCCO C10H22O6 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H32O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-20413 InChIKey FMPZXFBEGPUMKF-HUIUSYGUSA-N Marvin 26.1 7 2026-09-18 -CPD-20415 SMILE [NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C([O-])=O)c(CCC[C@H]([NH3+])C([O-])=O)c(CC[C@H]([NH3+])C([O-])=O)c1)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-18 -CPD-20415 InChI InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1 C24H40N5O8 1 Marvin 26.1 7 2026-09-18 -CPD-20415 InChIKey VEVRNHHLCPGNDU-MUGJNUQGSA-O Marvin 26.1 7 2026-09-18 -CPD-20416 SMILE [NH3+]C(CCCC[n+]1cc(CCC([NH3+])C([O-])=O)cc(CCC([NH3+])C([O-])=O)c1CCCC([NH3+])C([O-])=O)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-18 -CPD-20416 InChI InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1 C24H40N5O8 1 Marvin 26.1 7 2026-09-18 -CPD-20416 InChIKey RGXCTRIQQODGIZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20417 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20417 InChI InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20417 InChIKey BXJMMHFVUAQJBV-WSZKGZBVSA-N Marvin 26.1 7 2026-09-18 -CPD-20418 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-20418 InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-20418 InChIKey GBFPAYOKITZRAZ-XALYZVBKSA-N Marvin 26.1 7 2026-09-18 -CPD-20419 SMILE CC12OC1[C@]13C[C@H]2CC[C@H]1[C@]1(C)CC(=O)C(=O)C(C)(C)[C@H]1CC3 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-20419 InChI InChI=1S/C20H28O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-14,16H,5-10H2,1-4H3/t11-,13-,14+,16?,18-,19?,20-/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-20419 InChIKey QIWFJOONKZIJEL-JAFGCQSDSA-N Marvin 26.1 7 2026-09-18 -CPD-2042 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-2042 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-2042 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-18 -CPD-20420 SMILE CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20420 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20420 InChIKey VLRYIIPJIVGFIV-PXCMFJNASA-N Marvin 26.1 7 2026-09-18 -CPD-20421 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20421 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)40(41,42)29-28-39(37,9)10/h11-14,16-21,23-26,41-42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20421 InChIKey NMQZISAUULLQSP-QQGJMDNJSA-N Marvin 26.1 7 2026-09-18 -CPD-20422 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-20422 InChI InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38?/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-20422 InChIKey RNQDFWZVKBSPOZ-NBDHXNPCSA-N Marvin 26.1 7 2026-09-18 -CPD-20423 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-20423 InChI InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)40(43,44)37(42)27-39(36,9)10/h11-24,34,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD-20423 InChIKey JLZLUWUJOFLXHE-ZNQVSPAOSA-N Marvin 26.1 7 2026-09-18 -CPD-20425 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20425 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20425 InChIKey ITSJHBXHRYIFLX-DKLMTRRASA-N Marvin 26.1 7 2026-09-18 -CPD-20426 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 -CPD-20426 InChI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37?/m0/s1 C40H54O4 0 Marvin 26.1 7 2026-09-18 -CPD-20426 InChIKey DNKQGUYVWUAYIE-YNMKFKMASA-N Marvin 26.1 7 2026-09-18 -CPD-20427 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-18 -CPD-20427 InChI InChI=1S/C40H54O5/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-38(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)40(44,45)36(42)26-39(34,9)10/h11-24,35-36,41-42,44-45H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-18 -CPD-20427 InChIKey FXGRLMRSIUVXCI-UWFIBFSHSA-N Marvin 26.1 7 2026-09-18 -CPD-20428 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20428 InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,36-37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20428 InChIKey CCPLINBVPZXDFY-ROKXECAJSA-N Marvin 26.1 7 2026-09-18 -CPD-20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-18 -CPD-20429 InChI InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(42)36(41)27-39(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(43,44)26-25-38(35,7)8/h11-24,36,41,43-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O4 0 Marvin 26.1 7 2026-09-18 -CPD-20429 InChIKey PXWOXJLHXFRHEW-ROKXECAJSA-N Marvin 26.1 7 2026-09-18 -CPD-2043 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-2043 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-2043 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -CPD-20430 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20430 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20430 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-18 -CPD-20431 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-20431 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-18 -CPD-20431 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-18 -CPD-20432 SMILE COC(C)(CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC=C2C)C=C C21H36O 0 Marvin 26.1 7 2026-09-18 -CPD-20432 InChI InChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 -CPD-20432 InChIKey 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C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20462 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20462 InChIKey JODIKEOQZLFXPK-AVOXIQDMSA-L Marvin 26.1 7 2026-09-18 -CPD-20463 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-20463 InChI InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 C30H52O4 0 Marvin 26.1 7 2026-09-18 -CPD-20463 InChIKey JLYBBRAAICDTIS-AYEHCKLZSA-N Marvin 26.1 7 2026-09-18 -CPD-20464 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C36H62O9 0 Marvin 26.1 7 2026-09-18 -CPD-20464 InChI InChI=1S/C36H62O9/c1-19(9-13-25(38)33(4,5)43)20-15-16-34(6)24-12-10-21-22(36(24,8)26(39)17-35(20,34)7)11-14-27(32(21,2)3)45-31-30(42)29(41)28(40)23(18-37)44-31/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31+,34+,35-,36+/m1/s1 C36H62O9 0 Marvin 26.1 7 2026-09-18 -CPD-20464 InChIKey LLZGAVAIPZROOJ-FDWAMWGASA-N Marvin 26.1 7 2026-09-18 -CPD-20465 SMILE [NH3+][C@@H](CCC([O-])=NP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -CPD-20465 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-2-4(8)7-14(11,12)13/h3H,1-2,6H2,(H,9,10)(H3,7,8,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -CPD-20465 InChIKey SXNYIVOHZKYIJV-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -CPD-20469 SMILE CN(C)c1cccc2c(cccc12)S(Cl)(=O)=O C12H12ClNO2S 0 Marvin 26.1 7 2026-09-18 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CC1=CCC2C(C)(C)CCC[C@]2(C)[C@H]1COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20472 InChI InChI=1S/C15H28O7P2/c1-11-6-7-13-14(2,3)8-5-9-15(13,4)12(11)10-21-24(19,20)22-23(16,17)18/h6,12-13H,5,7-10H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/t12-,13?,15+/m0/s1 C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20472 InChIKey SSOUWUHBWJPFIP-RMTCENKZSA-K Marvin 26.1 7 2026-09-18 -CPD-20473 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20473 InChI InChI=1S/C30H50O2/c1-23(15-11-17-25(3)19-21-27-29(5,6)31-27)13-9-10-14-24(2)16-12-18-26(4)20-22-28-30(7,8)32-28/h13-14,17-18,27-28H,9-12,15-16,19-22H2,1-8H3/b23-13+,24-14+,25-17+,26-18+/t27-,28-/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20473 InChIKey KABSNIWLJXCBGG-OQSIWNGOSA-N Marvin 26.1 7 2026-09-18 -CPD-20474 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/CC[C@H]1C(=C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20474 InChI InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20474 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-18 -CPD-20475 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20475 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20475 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-18 -CPD-20476 SMILE CC1=C(CCC2=C(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20476 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h23-26,31-32H,9-18H2,1-8H3/t23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-20476 InChIKey CNHOGQMRRDHYGI-NJCGARBWSA-N Marvin 26.1 7 2026-09-18 -CPD-20477 SMILE OC[C@H]1OC(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O C12H13FN2O9 0 Marvin 26.1 7 2026-09-18 -CPD-20477 InChI InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12?/m1/s1 C12H13FN2O9 0 Marvin 26.1 7 2026-09-18 -CPD-20477 InChIKey UFSBFVZQJZMIOU-PRFVCTMUSA-N Marvin 26.1 7 2026-09-18 -CPD-20478 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 C16H18O8 0 Marvin 26.1 7 2026-09-18 -CPD-20478 InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-18 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OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD-20482 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD-20482 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 -CPD-20483 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20483 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20483 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -CPD-20484 SMILE CC12C([NH+]=C([O-])N=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H10N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20484 InChI InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)10(2)4(9)12-8(18)14-6(10)16/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)/p-2 C10H10N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-20484 InChIKey PVUJRIKJHMXMHU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-20485 SMILE [O-]C1=[NH+]C2C(C3[NH+]=C([O-])NC(=[NH2+])C23)C(=[NH2+])N1 C8H12N6O2 2 Marvin 26.1 7 2026-09-18 -CPD-20485 InChI InChI=1S/C8H10N6O2/c9-5-1-3(11-7(15)13-5)2-4(1)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)/p+2 C8H12N6O2 2 Marvin 26.1 7 2026-09-18 -CPD-20485 InChIKey WVVCOOSVQMWLPA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-20486 SMILE CC12C3[NH+]=C([O-])NC(=[NH2+])C3C1[NH+]=C([O-])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-20486 InChI InChI=1S/C9H11N5O3/c1-9-3-2(5(10)13-7(16)11-3)4(9)12-8(17)14-6(9)15/h2-4H,1H3,(H3,10,11,13,16)(H2,12,14,15,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-18 -CPD-20486 InChIKey UOEANQNOUDODJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20487 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CCC=O C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-20487 InChI InChI=1S/C15H24O2/c1-13(9-5-11-15(3)17)7-4-8-14(2)10-6-12-16/h8-9,12H,4-7,10-11H2,1-3H3/b13-9-,14-8- C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-20487 InChIKey WFSIQNRAWDRWLN-RDBXOABQSA-N Marvin 26.1 7 2026-09-18 -CPD-20490 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C35H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20490 InChI InChI=1S/C35H56O2/c1-29(17-9-19-31(3)21-11-23-33(5)25-13-27-35(7)37)15-8-16-30(2)18-10-20-32(4)22-12-24-34(6)26-14-28-36/h16-17,20-21,24-25,28H,8-15,18-19,22-23,26-27H2,1-7H3/b29-17-,30-16-,31-21-,32-20-,33-25-,34-24- C35H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20490 InChIKey GYBKMNJQFMRDFF-XICDALQFSA-N Marvin 26.1 7 2026-09-18 -CPD-20491 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-20491 InChI InChI=1S/C30H48O2/c1-25(14-8-16-27(3)18-10-20-29(5)22-12-24-31)13-7-15-26(2)17-9-19-28(4)21-11-23-30(6)32/h13,16-17,20-21,24H,7-12,14-15,18-19,22-23H2,1-6H3/b25-13-,26-17-,27-16-,28-21-,29-20- C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-20491 InChIKey GNTMGONHHNIIEZ-SPRGFVSNSA-N Marvin 26.1 7 2026-09-18 -CPD-20492 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C25H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-20492 InChI InChI=1S/C25H40O2/c1-21(13-7-15-23(3)17-9-19-25(5)27)11-6-12-22(2)14-8-16-24(4)18-10-20-26/h12-13,16-17,20H,6-11,14-15,18-19H2,1-5H3/b21-13-,22-12-,23-17-,24-16- C25H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-20492 InChIKey AUAQHZRUZZNMIN-WOODHJLYSA-N Marvin 26.1 7 2026-09-18 -CPD-20493 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-20493 InChI InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-8-16-21)9-5-11-18(2)13-7-15-20(4)22/h9,12-13,16H,5-8,10-11,14-15H2,1-4H3/b17-9-,18-13-,19-12- C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-20493 InChIKey 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InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-18 -CPD-20506 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-18 -CPD-20508 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([O-])=O)C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-18 -CPD-20508 InChI InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO11P -3 Marvin 26.1 7 2026-09-18 -CPD-20508 InChIKey QZWRRRIWSQHKCZ-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-18 -CPD-20509 SMILE CC1=C[C@H](O\C=C2/[C@@H]3Cc4ccccc4[C@@H]3OC2=O)OC1=O C17H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-20509 InChI 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2026-09-18 -CPD-20520 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20520 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-20520 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-18 -CPD-20521 SMILE CCC[S@@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20521 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20521 InChIKey VXTGHWHFYNYFFV-LJQANCHMSA-N Marvin 26.1 7 2026-09-18 -CPD-20522 SMILE CCC[S@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20522 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20522 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26.1 7 2026-09-18 -CPD-20525 InChIKey KFNQNAKZKBFJAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20526 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)c1ccccc1 C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20526 InChI InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-20526 InChIKey BEZZFPOZAYTVHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20527 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20527 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20527 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20528 SMILE CC(C)(C)c1ccc(cc1)C(=O)CCC[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1 C32H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20528 InChI InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1 C32H40NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20528 InChIKey MJJALKDDGIKVBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20529 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 -CPD-20529 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-18 -CPD-20529 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-20530 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20530 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20530 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-18 -CPD-20531 SMILE CSc1ccc2Sc3ccccc3N(CCC3CCCC[NH+]3C)c2c1 C21H27N2S2 1 Marvin 26.1 7 2026-09-18 -CPD-20531 InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2S2 1 Marvin 26.1 7 2026-09-18 -CPD-20531 InChIKey KLBQZWRITKRQQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20532 SMILE CC[C@@H]1N=C([O-])[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 -CPD-20532 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 C62H107N11O12 -4 Marvin 26.1 7 2026-09-18 -CPD-20532 InChIKey PMATZTZNYRCHOR-CGLBZJNRSA-J Marvin 26.1 7 2026-09-18 -CPD-20533 SMILE COc1ccc2cc(CCC(C)=O)ccc2c1 C15H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-20533 InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-20533 InChIKey BLXXJMDCKKHMKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20534 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 -CPD-20534 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-18 -CPD-20534 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20535 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20535 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20535 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20536 SMILE CN1C(=O)N(Cc2ccco2)c2[nH]c(C)nc2C1=O C12H12N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-20536 InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) C12H12N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-20536 InChIKey KGQZGCIVHYLPBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20537 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20537 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20537 InChIKey JBSCUHKPLGKXKH-ILYOTBPNSA-M Marvin 26.1 7 2026-09-18 -CPD-20538 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20538 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20538 InChIKey DXOYQVHGIODESM-KROJNAHFSA-M Marvin 26.1 7 2026-09-18 -CPD-20539 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20539 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20539 InChIKey DBWQSCSXHFNTMO-TYAUOURKSA-M Marvin 26.1 7 2026-09-18 -CPD-20540 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20540 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20540 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-18 -CPD-20541 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-20541 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-20541 InChIKey ZKSZEJFBGODIJW-YOVYLDAJSA-N Marvin 26.1 7 2026-09-18 -CPD-20542 SMILE C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-20542 InChI InChI=1S/C20H34O2/c1-6-20(5,22)15-9-14-18(3)11-7-10-17(2)12-8-13-19(4)16-21/h6,10,13-14,21-22H,1,7-9,11-12,15-16H2,2-5H3/b17-10+,18-14+,19-13- C20H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-20542 InChIKey FXCMHFSMYIMLRR-MIWIKGIMSA-N Marvin 26.1 7 2026-09-18 -CPD-20543 SMILE C\C(CC\C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC\C(C)=C\CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C C32H54O12 0 Marvin 26.1 7 2026-09-18 -CPD-20543 InChI InChI=1S/C32H54O12/c1-6-32(5,44-31-29(40)27(38)25(36)23(17-34)43-31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)18-41-30-28(39)26(37)24(35)22(16-33)42-30/h6,10,13-14,22-31,33-40H,1,7-9,11-12,15-18H2,2-5H3/b19-10+,20-14+,21-13-/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+,32?/m1/s1 C32H54O12 0 Marvin 26.1 7 2026-09-18 -CPD-20543 InChIKey HQUVEBJUUSKUCJ-JQBAREHQSA-N Marvin 26.1 7 2026-09-18 -CPD-20544 SMILE 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InChI=1S/C8H2Br6N2/c9-1-3(11)7(13)15-5(1)6-2(10)4(12)8(14)16-6/h15-16H C8H2Br6N2 0 Marvin 26.1 7 2026-09-18 -CPD-20553 InChIKey CKUAYXRLIBAUTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20554 SMILE Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br C10H4Br5NO 0 Marvin 26.1 7 2026-09-18 -CPD-20554 InChI InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H C10H4Br5NO 0 Marvin 26.1 7 2026-09-18 -CPD-20554 InChIKey LXMNWKJHYOZUQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20555 SMILE Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 C12H6Br4O 0 Marvin 26.1 7 2026-09-18 -CPD-20555 InChI InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H C12H6Br4O 0 Marvin 26.1 7 2026-09-18 -CPD-20555 InChIKey XYBSIYMGXVUVGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20556 SMILE COc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20556 InChI InChI=1S/C13H8Br4O2/c1-18-12-6-8(15)5-10(17)13(12)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20556 InChIKey ASWWOOJPWUMGBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20557 SMILE COc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OC C14H10Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20557 InChI InChI=1S/C14H10Br4O2/c1-19-13-9(3-7(15)5-11(13)17)10-4-8(16)6-12(18)14(10)20-2/h3-6H,1-2H3 C14H10Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20557 InChIKey GENAEPUYESSXBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20558 SMILE Cn1c(Br)c(Br)c(Br)c1-c1c(Br)c(Br)c(Br)n1C C10H6Br6N2 0 Marvin 26.1 7 2026-09-18 -CPD-20558 InChI InChI=1S/C10H6Br6N2/c1-17-7(3(11)5(13)9(17)15)8-4(12)6(14)10(16)18(8)2/h1-2H3 C10H6Br6N2 0 Marvin 26.1 7 2026-09-18 -CPD-20558 InChIKey BUKWTHPBLJVYMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20559 SMILE Oc1c(Br)cc(Oc2ccc(Br)cc2Br)cc1Br C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20559 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(14)3-6)18-7-4-9(15)12(17)10(16)5-7/h1-5,17H C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20559 InChIKey XPEXQXQNICTMKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20560 SMILE Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20560 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H C12H6Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20560 InChIKey SNCQITRZEBFIRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20561 SMILE COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20561 InChI InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-18 -CPD-20561 InChIKey NVNCBGPDUILJTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20562 SMILE COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br C13H8Br4O3 0 Marvin 26.1 7 2026-09-18 -CPD-20562 InChI InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3 C13H8Br4O3 0 Marvin 26.1 7 2026-09-18 -CPD-20562 InChIKey KMQWWGLIGSFYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20563 SMILE [O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1[O-] C12H4Br4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-20563 InChI InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H/p-2 C12H4Br4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-20563 InChIKey FJIJWARHPUGHGQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-20564 SMILE Oc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C12H5Br3O3 0 Marvin 26.1 7 2026-09-18 -CPD-20564 InChI InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H C12H5Br3O3 0 Marvin 26.1 7 2026-09-18 -CPD-20564 InChIKey XZPITRJUKODSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20565 SMILE COc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C13H7Br3O3 0 Marvin 26.1 7 2026-09-18 -CPD-20565 InChI InChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3 C13H7Br3O3 0 Marvin 26.1 7 2026-09-18 -CPD-20565 InChIKey ISKZNWAHDOTSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20566 SMILE Brc1c[nH]c(Br)c1Br C4H2Br3N 0 Marvin 26.1 7 2026-09-18 -CPD-20566 InChI InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H C4H2Br3N 0 Marvin 26.1 7 2026-09-18 -CPD-20566 InChIKey KYSLACCYHUAOAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20567 SMILE Brc1[nH]c(Br)c(Br)c1Br C4HBr4N 0 Marvin 26.1 7 2026-09-18 -CPD-20567 InChI InChI=1S/C4HBr4N/c5-1-2(6)4(8)9-3(1)7/h9H C4HBr4N 0 Marvin 26.1 7 2026-09-18 -CPD-20567 InChIKey MIIWISWSCMVZHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20568 SMILE [O-]C(=O)c1[nH]c(Br)c(Br)c1Br C5HBr3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-20568 InChI InChI=1S/C5H2Br3NO2/c6-1-2(7)4(8)9-3(1)5(10)11/h9H,(H,10,11)/p-1 C5HBr3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-20568 InChIKey GPADKIKEHFMOHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20569 SMILE [O-]C(=O)c1cc(Cl)c(Cl)[nH]1 C5H2Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-20569 InChI InChI=1S/C5H3Cl2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)/p-1 C5H2Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-20569 InChIKey MNMMKOBJLQMWLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20570 SMILE [O-]C(=O)Cc1cccc2ccccc12 C12H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20570 InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20570 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20571 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O C15H21N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-20571 InChI InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1 C15H21N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-20571 InChIKey KQFKHTAASHMYDJ-TWBCTODHSA-N Marvin 26.1 7 2026-09-18 -CPD-20572 SMILE OC1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C13H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20572 InChI InChI=1S/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/p-1/b3-1+ C13H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20572 InChIKey KBZZJHPTCGVLDQ-HNQUOIGGSA-M Marvin 26.1 7 2026-09-18 -CPD-20573 SMILE O\C(=C\C(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20573 InChI InChI=1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/p-1/b3-1+,11-6+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20573 InChIKey IQCMUVAMSBTUJE-KFSGTSSPSA-M Marvin 26.1 7 2026-09-18 -CPD-20574 SMILE Oc1ccc(\C=C\C23OOC(O)(C(=O)O2)C([O-])=C3)cc1O C13H9O8 -1 Marvin 26.1 7 2026-09-18 -CPD-20574 InChI InChI=1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/p-1/b4-3+ C13H9O8 -1 Marvin 26.1 7 2026-09-18 -CPD-20574 InChIKey YKRIHJNBOCNWST-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -CPD-20575 SMILE [NH3+]CCc1c[nH]c2cccc(O)c12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-20575 InChI InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-20575 InChIKey FKIRTWDHOWAQGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20577 SMILE [NH3+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20577 InChI InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1 C10H12N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20577 InChIKey IKQGYCWFBVEAKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20578 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(O)c12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20578 InChI InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20578 InChIKey QSHLMQDRPXXYEE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-20579 SMILE C[NH2+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20579 InChI InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-18 -CPD-20579 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20580 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc[nH]1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20580 InChI InChI=1S/C26H39N8O17P3S/c1-26(2,20(37)23(38)30-7-5-16(35)29-8-9-55-25(39)14-4-3-6-28-14)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)34-13-33-17-21(27)31-12-32-22(17)34/h3-4,6,12-13,15,18-20,24,28,36-37H,5,7-11H2,1-2H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,27,31,32)(H2,40,41,42)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20580 InChIKey AGVZEKVPTJUMGS-DJVIHCHSSA-I Marvin 26.1 7 2026-09-18 -CPD-20581 SMILE Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20581 InChI InChI=1S/C12H7Br3O2/c13-6-1-2-11(16)8(3-6)9-4-7(14)5-10(15)12(9)17/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20581 InChIKey KLKDPRUXCGOLFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20583 SMILE Oc1ccc(cc1Br)-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20583 InChI InChI=1S/C12H7Br3O2/c13-7-4-8(12(17)10(15)5-7)6-1-2-11(16)9(14)3-6/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20583 InChIKey YESCGLKAXGFTBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20584 SMILE Oc1ccc(Oc2ccc(Br)cc2Br)cc1Br C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20584 InChI InChI=1S/C12H7Br3O2/c13-7-1-4-12(10(15)5-7)17-8-2-3-11(16)9(14)6-8/h1-6,16H C12H7Br3O2 0 Marvin 26.1 7 2026-09-18 -CPD-20584 InChIKey GRIMQKMDNNAKOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20585 SMILE [O-]c1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C12H5Br4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20585 InChI 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InChI InChI=1S/C26H17O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,25,27-31H/q-1/b4-1+/t25-/m1/s1 C26H17O10 -1 Marvin 26.1 7 2026-09-18 -CPD-20622 InChIKey DHDPBKCZNTZHEJ-LEMSEOMWSA-N Marvin 26.1 7 2026-09-18 -CPD-20623 SMILE CC(C1=C(O)C=C(OC1=O)\C=C\c1ccc(O)c(O)c1)C1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C28H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-20623 InChI InChI=1S/C28H22O10/c1-14(25-23(33)12-17(37-27(25)35)6-2-15-4-8-19(29)21(31)10-15)26-24(34)13-18(38-28(26)36)7-3-16-5-9-20(30)22(32)11-16/h2-14,29-34H,1H3/p-1/b6-2+,7-3+ C28H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-20623 InChIKey AVRSGNZNZIKDCF-YPCIICBESA-M Marvin 26.1 7 2026-09-18 -CPD-20624 SMILE C\C(\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H48 0 Marvin 26.1 7 2026-09-18 -CPD-20624 InChI InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ C40H48 0 Marvin 26.1 7 2026-09-18 -CPD-20624 InChIKey ZCIHMQAPACOQHT-YSEOPJLNSA-N Marvin 26.1 7 2026-09-18 -CPD-20625 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 -CPD-20625 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-18 -CPD-20625 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-18 -CPD-20626 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-18 -CPD-20626 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-18 -CPD-20626 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-18 -CPD-20627 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-18 -CPD-20627 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-18 -CPD-20627 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-18 -CPD-20628 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-18 -CPD-20628 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-18 -CPD-20628 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 2026-09-18 -CPD-20629 SMILE CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O C58H86O7 0 Marvin 26.1 7 2026-09-18 -CPD-20629 InChI 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InChI=1S/C40H56O3/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-39(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)40(42,43)30-29-38(37,7)8/h11-27,41-43H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD-20676 InChIKey SFZACTCLEZQAIE-BOBWQXBNSA-N Marvin 26.1 7 2026-09-18 -CPD-20677 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20677 InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+ C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20677 InChIKey LLKMUZAISVDKFO-WYRSRSBYSA-N Marvin 26.1 7 2026-09-18 -CPD-20679 SMILE CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 C42H58O6 0 Marvin 26.1 7 2026-09-18 -CPD-20679 InChI InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 C42H58O6 0 Marvin 26.1 7 2026-09-18 -CPD-20679 InChIKey SJWWTRQNNRNTPU-ABBNZJFMSA-N Marvin 26.1 7 2026-09-18 -CPD-20680 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20680 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-18 -CPD-20680 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-18 -CPD-20681 SMILE CC(=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20681 InChI InChI=1S/C26H42N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20681 InChIKey UUFOEMCHDIGFDX-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -CPD-20682 SMILE CC(O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20682 InChI InChI=1S/C26H44N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20682 InChIKey WGYLKXICOWIRNH-XMWLYHNJSA-I Marvin 26.1 7 2026-09-18 -CPD-20683 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)OP([O-])([O-])=O C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-18 -CPD-20683 InChI InChI=1S/C26H45N7O21P4S/c1-14(52-55(39,40)41)4-5-17(35)59-9-8-28-16(34)6-7-29-24(38)21(37)26(2,3)11-50-58(47,48)54-57(45,46)49-10-15-20(53-56(42,43)44)19(36)25(51-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,4-11H2,1-3H3,(H,28,34)(H,29,38)(H,45,46)(H,47,48)(H2,27,30,31)(H2,39,40,41)(H2,42,43,44)/p-7/t14?,15-,19-,20-,21+,25-/m1/s1 C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-18 -CPD-20683 InChIKey PEJFDCWHHVWOCK-XMWLYHNJSA-G Marvin 26.1 7 2026-09-18 -CPD-20684 SMILE C\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20684 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h4-5,13-15,19-21,25,36-37H,6-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b5-4+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20684 InChIKey IKCIAVDGLNYEPT-ITLFWOPZSA-I Marvin 26.1 7 2026-09-18 -CPD-20685 SMILE CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20685 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-20685 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-18 -CPD-20688 SMILE CC(O)CCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20688 InChI InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-20688 InChIKey FMHKPLXYWVCLME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20689 SMILE C\C=C\CC([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20689 InChI InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+ C5H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20689 InChIKey UIUWNILCHFBLEQ-NSCUHMNNSA-M Marvin 26.1 7 2026-09-18 -CPD-20690 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O5 0 Marvin 26.1 7 2026-09-18 -CPD-20690 InChI InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1 C40H56O5 0 Marvin 26.1 7 2026-09-18 -CPD-20690 InChIKey NZEPSBGUXWWWSI-FWFPOGQTSA-N Marvin 26.1 7 2026-09-18 -CPD-20691 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-18 -CPD-20691 InChI InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-18 -CPD-20691 InChIKey NBAOGGCOLYTLDU-MEPQDIAVSA-N Marvin 26.1 7 2026-09-18 -CPD-20692 SMILE 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O[C@@H]1[C@@H](O)[C@H](Oc2ccc-3c(c2)C(=O)Oc2cc(O)ccc-32)O[C@@H]([C@H]1O)C([O-])=O C19H15O10 -1 Marvin 26.1 7 2026-09-18 -CPD-20723 InChI InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/p-1/t13-,14-,15+,16-,19+/m0/s1 C19H15O10 -1 Marvin 26.1 7 2026-09-18 -CPD-20723 InChIKey QMPHAAMUHRNZSL-KSPMYQCISA-M Marvin 26.1 7 2026-09-18 -CPD-20724 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20724 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20724 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-18 -CPD-20725 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C18H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20725 InChI InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20725 InChIKey PNJUPRNTSWJWAX-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 -CPD-20726 SMILE COc1c2c3[C@@H](CC22C=CC(=O)C=C2)[NH2+]CCc3cc1O C17H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20726 InChI InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20726 InChIKey BYJAWHGHAOZTGW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -CPD-20728 SMILE COc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C17H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20728 InChI InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20728 InChIKey LCAZZISCNMBVKG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -CPD-20729 SMILE Oc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C16H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20729 InChI InChI=1S/C16H15NO3/c18-10-1-4-16(5-2-10)8-11-13-9(3-6-17-11)7-12(19)15(20)14(13)16/h1-2,4-5,7,11,17,19-20H,3,6,8H2/p+1/t11-/m1/s1 C16H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20729 InChIKey PVVIMBKSNYLULM-LLVKDONJSA-O Marvin 26.1 7 2026-09-18 -CPD-20730 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-20730 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-20730 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-18 -CPD-20732 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20732 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20732 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20734 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc(OC)c(OC)cc34)Cc2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-20734 InChI InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-20734 InChIKey DKBYSDUFSXFXMP-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -CPD-20735 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1 C18H22N6O16P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20736 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20737 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20738 SMILE CC1=CN2[C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C(C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20739 SMILE CC1(N)C2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20740 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC(=NC4=O)C2C1[NH3+])[C@@H](COP([O-])(=O)O[*])O3 C18H23N6O16P3 -2 Marvin 26.1 7 2026-09-18 -CPD-20741 SMILE NC1=NC(=O)N2[C@H]3[C@@H]4[C@H]([C@@H]13)C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]2O[C@@H]3COP([O-])(=O)O[*])O1 C18H22N6O16P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20742 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])(=O)O[*])N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20743 SMILE C[C@@]12[C@H]3[C@H]4[C@@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N3C(=O)NC2=O)[C@@H](COP([O-])(=O)O[*])O1 C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20744 SMILE C[C@]12[C@@H]3[C@@H]4[C@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N3C(=O)NC2=O)O1 C19H23N5O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-20745 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20745 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20745 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-18 -CPD-20746 SMILE C[C@@H](N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD-20746 InChI InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t8-,11+/m1/s1 C13H20N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD-20746 InChIKey GREPICCJTJBJKO-KCJUWKMLSA-K Marvin 26.1 7 2026-09-18 -CPD-20747 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([S-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20747 InChI InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD-20747 InChIKey ZLOIGESWDJYCTF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -CPD-20748 SMILE C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C10H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20748 InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C10H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20748 InChIKey IBRKLUSXDYATLG-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -CPD-20749 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -CPD-20749 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -CPD-20749 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-18 -CPD-20750 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C17H28N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-20750 InChI InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/p-3/t9-,10+,11-,12-/m0/s1 C17H28N5O7 -3 Marvin 26.1 7 2026-09-18 -CPD-20750 InChIKey XJIDMERGIYRDKC-USZNOCQGSA-K Marvin 26.1 7 2026-09-18 -CPD-20751 SMILE [NH3+]C[C@@]1(O)CC[C@H](N=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20751 InChI InChI=1S/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20751 InChIKey ROTDGSCRRKYCRZ-FFWSUHOLSA-M Marvin 26.1 7 2026-09-18 -CPD-20752 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]1CC[C@](O)(C[NH3+])C([O-])=N1)C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20752 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20752 InChIKey ZVGWGRIWDBHNIQ-WDOVLDDZSA-L Marvin 26.1 7 2026-09-18 -CPD-20753 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CC[C@]1(O)CN=C1[O-])C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20753 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD-20753 InChIKey BFSBNVPBVGFFCF-WDOVLDDZSA-L Marvin 26.1 7 2026-09-18 -CPD-20754 SMILE [NH3+][C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20754 InChI InChI=1S/C7H12N2O4/c8-4(5(10)11)1-2-7(13)3-9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20754 InChIKey BSUXZTMOMIFYBF-FFWSUHOLSA-M Marvin 26.1 7 2026-09-18 -CPD-20756 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C31H46N7O15 -7 Marvin 26.1 7 2026-09-18 -CPD-20756 InChI InChI=1S/C31H53N7O15/c1-13(25(43)35-15(3)29(47)48)34-28(46)18(8-6-7-11-32)37-21(41)10-9-19(30(49)50)38-26(44)14(2)33-27(45)16(4)52-24-22(36-17(5)40)31(51)53-20(12-39)23(24)42/h13-16,18-20,22-24,31,39,42,51H,6-12,32H2,1-5H3,(H,33,45)(H,34,46)(H,35,43)(H,36,40)(H,37,41)(H,38,44)(H,47,48)(H,49,50)/p-7/t13-,14+,15-,16-,18+,19-,20-,22-,23-,24-,31?/m1/s1 C31H46N7O15 -7 Marvin 26.1 7 2026-09-18 -CPD-20756 InChIKey MBCLXTFCHVFVJA-MRABDYSASA-G Marvin 26.1 7 2026-09-18 -CPD-20757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C28H42N6O14 -6 Marvin 26.1 7 2026-09-18 -CPD-20757 InChI InChI=1S/C28H48N6O14/c1-12(30-24(40)14(3)47-22-20(32-15(4)36)28(46)48-18(11-35)21(22)38)23(39)34-17(27(44)45)8-9-19(37)33-16(7-5-6-10-29)25(41)31-13(2)26(42)43/h12-14,16-18,20-22,28,35,38,46H,5-11,29H2,1-4H3,(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,39)(H,42,43)(H,44,45)/p-6/t12-,13+,14+,16-,17+,18+,20+,21+,22+,28?/m0/s1 C28H42N6O14 -6 Marvin 26.1 7 2026-09-18 -CPD-20757 InChIKey KJVAVFINNPJDHE-SJQUVFAWSA-H Marvin 26.1 7 2026-09-18 -CPD-20758 SMILE CC([O-])=N[C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C9H11N2O5 -3 Marvin 26.1 7 2026-09-18 -CPD-20758 InChI InChI=1S/C9H14N2O5/c1-5(12)11-6(7(13)14)2-3-9(16)4-10-8(9)15/h6,16H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/p-3/t6-,9-/m0/s1 C9H11N2O5 -3 Marvin 26.1 7 2026-09-18 -CPD-20758 InChIKey NWALZXMQMQDKNJ-RCOVLWMOSA-K Marvin 26.1 7 2026-09-18 -CPD-20759 SMILE Oc1ccc(C[C@H]([N+]#[C-])C([O-])=O)cc1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20759 InChI InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/p-1/t9-/m0/s1 C10H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20759 InChIKey YAVJAMZLLTZAJX-VIFPVBQESA-M Marvin 26.1 7 2026-09-18 -CPD-20760 SMILE Oc1ccc(\C=C(\[N+]#[C-])/C(=C/c2ccc(O)cc2)/[N+]#[C-])cc1 C18H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20760 InChI InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12+ C18H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20760 InChIKey YBMVKDUTYAGKEW-MJZABRMRSA-N Marvin 26.1 7 2026-09-18 -CPD-20761 SMILE Oc1ccc2C=C([N+]#[C-])C(=O)Oc2c1 C10H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-20761 InChI InChI=1S/C10H5NO3/c1-11-8-4-6-2-3-7(12)5-9(6)14-10(8)13/h2-5,12H C10H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-20761 InChIKey QSMXWCFQOASQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20762 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)[N+]#[C-] C10H5NO4 0 Marvin 26.1 7 2026-09-18 -CPD-20762 InChI InChI=1S/C10H5NO4/c1-11-6-2-5-3-7(12)8(13)4-9(5)15-10(6)14/h2-4,12-13H C10H5NO4 0 Marvin 26.1 7 2026-09-18 -CPD-20762 InChIKey PBXVYKHISUQHKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20764 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)N=C[O-] C10H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20764 InChI InChI=1S/C10H7NO5/c12-4-11-6-1-5-2-7(13)8(14)3-9(5)16-10(6)15/h1-4,13-14H,(H,11,12)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20764 InChIKey CQNMQTYIULLBAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20765 SMILE [C-]#[N+]\C=C\c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20765 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6+ C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20765 InChIKey JQMYMZZLIOIXEO-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 -CPD-20766 SMILE [O-]C(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C12H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20766 InChI InChI=1S/C12H10N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,(H,15,16)/p-1/t11-/m0/s1 C12H9N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-20766 InChIKey UBSZGFBFCQBSCZ-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-20767 SMILE COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C13H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20767 InChI InChI=1S/C13H12N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,2H3/t12-/m0/s1 C13H12N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20767 InChIKey FXJQZEDJHCSNFQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-20768 SMILE Oc1ccc(\C=C\[N+]#[C-])cc1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-20768 InChI InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-20768 InChIKey DPQRSJXKWWAJGK-VOTSOKGWSA-N Marvin 26.1 7 2026-09-18 -CPD-20769 SMILE [C-]#[N+]\C=C/c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20769 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20769 InChIKey JQMYMZZLIOIXEO-SREVYHEPSA-N Marvin 26.1 7 2026-09-18 -CPD-20770 SMILE Oc1ccc(\C=C(\[N+]#[C-])C([O-])=O)cc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20770 InChI InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+ C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20770 InChIKey FGAAMKTYLMBGNP-RMKNXTFCSA-M Marvin 26.1 7 2026-09-18 -CPD-20771 SMILE C[C@@H]1O[C@H](Oc2ccc(\C=C\[N+]#[C-])cc2)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H19N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20771 InChI InChI=1S/C17H20N2O5/c1-10-14(19-11(2)20)15(21)16(22)17(23-10)24-13-6-4-12(5-7-13)8-9-18-3/h4-10,14-17,21-22H,1-2H3,(H,19,20)/p-1/b9-8+/t10-,14+,15+,16-,17+/m0/s1 C17H19N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-20771 InChIKey WQBVZBBQNNMLLX-YFFNFLMJSA-M Marvin 26.1 7 2026-09-18 -CPD-20772 SMILE C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20772 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20772 InChIKey LMIZXKMXHCOVTQ-JVEFNUALSA-M Marvin 26.1 7 2026-09-18 -CPD-20773 SMILE [O-]C(=O)C(=C/C1=CC(=O)C(=O)C=C1)\[N+]#[C-] C10H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-20773 InChI InChI=1S/C10H5NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-5H,(H,14,15)/p-1/b7-4+ C10H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-20773 InChIKey PNPRFDCXAXRNIT-QPJJXVBHSA-M Marvin 26.1 7 2026-09-18 -CPD-20774 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2 0 Marvin 26.1 7 2026-09-18 -CPD-20774 InChI InChI=1S/C26H32N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h9-13,17,20,23,28H,1-2,14-15H2,3-7H3/t17-,20-,23+,26-/m0/s1 C26H32N2 0 Marvin 26.1 7 2026-09-18 -CPD-20774 InChIKey DBOXZAYTFKDLHJ-CSOFANMDSA-N Marvin 26.1 7 2026-09-18 -CPD-20775 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20775 InChI InChI=1S/C26H31ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1 C26H31ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20775 InChIKey GHYIJWADNLIVDB-UMIISBCRSA-N Marvin 26.1 7 2026-09-18 -CPD-20776 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H30N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20776 InChI InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20?,21?,24+,25-,26+/m1/s1 C26H30N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20776 InChIKey RVIIZRJMWFSNER-RLGATVNNSA-N Marvin 26.1 7 2026-09-18 -CPD-20777 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20777 InChI InChI=1S/C26H29ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,12H2,2-6H3/t15-,16-,20?,21?,24+,25-,26+/m1/s1 C26H29ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20777 InChIKey LYCKQMCCONKVPQ-JUCHLZPKSA-N Marvin 26.1 7 2026-09-18 -CPD-20778 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20778 InChI InChI=1S/C26H31ClN2O/c1-9-23(3,4)21-20-19-15(12-11-13-16(19)29-21)24(5,6)17-14-18(27)25(7,10-2)22(28-8)26(17,20)30/h9-13,17-18,22,29-30H,1-2,14H2,3-7H3/t17-,18-,22+,25+,26-/m1/s1 C26H31ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20778 InChIKey XNSXDDHLEKKURV-PJYKFWTKSA-N Marvin 26.1 7 2026-09-18 -CPD-20779 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2O 0 Marvin 26.1 7 2026-09-18 -CPD-20779 InChI InChI=1S/C26H32N2O/c1-9-23(3,4)21-20-19-16(12-11-13-17(19)28-21)24(5,6)18-14-15-25(7,10-2)22(27-8)26(18,20)29/h9-13,18,22,28-29H,1-2,14-15H2,3-7H3/t18-,22+,25+,26-/m1/s1 C26H32N2O 0 Marvin 26.1 7 2026-09-18 -CPD-20779 InChIKey FDEFKOBGABILIC-XQHQYKGYSA-N Marvin 26.1 7 2026-09-18 -CPD-20780 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20780 InChI InChI=1S/C26H29ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,12H2,2-6H3/t15-,16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20780 InChIKey BEUWKFSFCQGVEY-YPOWLORRSA-N Marvin 26.1 7 2026-09-18 -CPD-20781 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H30N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20781 InChI InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H30N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20781 InChIKey GTBYKMVNBWUXSM-KZVBGMEESA-N Marvin 26.1 7 2026-09-18 -CPD-20782 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@@H](O)[C@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20782 InChI InChI=1S/C26H31ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,20-21,29-32H,1,12H2,2-6H3/t15-,16-,20+,21+,24+,25-,26+/m1/s1 C26H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20782 InChIKey UZVWRTZJFCDKBF-OODLVNIASA-N Marvin 26.1 7 2026-09-18 -CPD-20783 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H29ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20783 InChI InChI=1S/C26H29ClN2O/c1-8-24(6)18(27)14-17-23(4,5)15-10-9-11-16-19(15)20-21(29-16)22(2,3)12-13-25(24,28-7)26(17,20)30/h8-13,17-18,29-30H,1,14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H29ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20783 InChIKey RSUTYZFOFIAHFY-OWINPNOJSA-N Marvin 26.1 7 2026-09-18 -CPD-20784 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H30N2O 0 Marvin 26.1 7 2026-09-18 -CPD-20784 InChI InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3/t18-,24+,25+,26-/m1/s1 C26H30N2O 0 Marvin 26.1 7 2026-09-18 -CPD-20784 InChIKey GCEYOMBDTZKZAO-PKNULQPYSA-N Marvin 26.1 7 2026-09-18 -CPD-20785 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H32N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20785 InChI InChI=1S/C26H32N2O2/c1-8-24(6)13-12-17-22(2,3)15-10-9-11-16-19(15)20-21(28-16)23(4,5)18(29)14-25(24,27-7)26(17,20)30/h8-11,17-18,28-30H,1,12-14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H32N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20785 InChIKey KAXIDSYNDHUROH-OWINPNOJSA-N Marvin 26.1 7 2026-09-18 -CPD-20786 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H31ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20786 InChI InChI=1S/C26H31ClN2O2/c1-8-24(6)17(27)12-16-22(2,3)14-10-9-11-15-19(14)20-21(29-15)23(4,5)18(30)13-25(24,28-7)26(16,20)31/h8-11,16-18,29-31H,1,12-13H2,2-6H3/t16-,17-,18-,24+,25+,26-/m1/s1 C26H31ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20786 InChIKey JUZKIODJYIMVBI-INSWYDPJSA-N Marvin 26.1 7 2026-09-18 -CPD-20787 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@H](O)C(=O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20787 InChI InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20787 InChIKey CQNFEWJQEPWSEN-SNUJMJNFSA-N Marvin 26.1 7 2026-09-18 -CPD-20788 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)C3=C2c2c([nH]c4cccc1c24)C(C)(C)C(=C3)C#N C26H27ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20788 InChI InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1 C26H27ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20788 InChIKey HFHQOKOLRORURO-KGVVXCLESA-N Marvin 26.1 7 2026-09-18 -CPD-20789 SMILE C[C@@]1(CC[C@H]2C3=C1C=C(C#N)C(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C26H28N2 0 Marvin 26.1 7 2026-09-18 -CPD-20789 InChI InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3/t17-,26-/m0/s1 C26H28N2 0 Marvin 26.1 7 2026-09-18 -CPD-20789 InChIKey WBJRBYKJNBYZBT-QLXKLKPCSA-N Marvin 26.1 7 2026-09-18 -CPD-20790 SMILE C[C@@]1(CC[C@@]2(O)C3=C1C=CC(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C25H29NO 0 Marvin 26.1 7 2026-09-18 -CPD-20790 InChI InChI=1S/C25H29NO/c1-7-24(6)13-14-25(27)20-16(24)11-12-22(2,3)21-19(20)18-15(23(25,4)5)9-8-10-17(18)26-21/h7-12,26-27H,1,13-14H2,2-6H3/t24-,25+/m0/s1 C25H29NO 0 Marvin 26.1 7 2026-09-18 -CPD-20790 InChIKey YIXMOSKWKGHGSQ-LOSJGSFVSA-N Marvin 26.1 7 2026-09-18 -CPD-20791 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20791 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20791 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-18 -CPD-20792 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20792 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20792 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-18 -CPD-20793 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20793 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20793 InChIKey UGBGKUYYYCTXAK-DJNKVENRSA-N Marvin 26.1 7 2026-09-18 -CPD-20794 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20794 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20794 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-18 -CPD-20795 SMILE CC(C)=CCC\C(C)=C\CC1(\C=C/[N+]#[C-])C=Nc2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20795 InChI InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+ C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20795 InChIKey RDFHTLPPJOQCJA-DATWYKNKSA-N Marvin 26.1 7 2026-09-18 -CPD-20796 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20796 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17+,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20796 InChIKey ADPQVXWEVQETCB-NFUAGSSKSA-N Marvin 26.1 7 2026-09-18 -CPD-20797 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20797 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20797 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-18 -CPD-20798 SMILE CC(C)=CCC\C(C)=C\CC1=Nc2ccccc2C1\C=C/[N+]#[C-] C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20798 InChI InChI=1S/C21H24N2/c1-16(2)8-7-9-17(3)12-13-21-19(14-15-22-4)18-10-5-6-11-20(18)23-21/h5-6,8,10-12,14-15,19H,7,9,13H2,1-3H3/b15-14-,17-12+ C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20798 InChIKey KVFQYNDAFDCEDZ-ZWLZPDAFSA-N Marvin 26.1 7 2026-09-18 -CPD-20799 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20799 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20799 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD-208 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-208 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-208 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-18 -CPD-20800 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20800 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20800 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-18 -CPD-20801 SMILE C[C@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20801 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20801 InChIKey SLUFHMQYBPOTFZ-MYKSZAICSA-N Marvin 26.1 7 2026-09-18 -CPD-20802 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20802 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20802 InChIKey KGWATBYKCMCFLC-CGRMTHRGSA-N Marvin 26.1 7 2026-09-18 -CPD-20803 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20803 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20803 InChIKey ADPQVXWEVQETCB-AGPIPWNKSA-N Marvin 26.1 7 2026-09-18 -CPD-20804 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20804 InChI InChI=1S/C21H23ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,11H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20804 InChIKey IJEJDCXOVNHHAX-CMWLGVBASA-N Marvin 26.1 7 2026-09-18 -CPD-20805 SMILE C[C@@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20805 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20805 InChIKey SLUFHMQYBPOTFZ-RMYQPGKMSA-N Marvin 26.1 7 2026-09-18 -CPD-20806 SMILE OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20806 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20806 InChIKey CIWBSHSKHKDKBQ-MVHIGOERSA-M Marvin 26.1 7 2026-09-18 -CPD-20807 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20807 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-18 -CPD-20807 InChIKey UGBGKUYYYCTXAK-GOQBWSAFSA-N Marvin 26.1 7 2026-09-18 -CPD-20808 SMILE C[C@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20808 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-18 -CPD-20808 InChIKey SLUFHMQYBPOTFZ-XJRBWHPUSA-N Marvin 26.1 7 2026-09-18 -CPD-20809 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)C([N+]#[C-])=C2[C@]11C([O-])=[NH+]c2ccccc12 C21H21ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20809 InChI InChI=1S/C21H21ClN2O/c1-6-20(4)15(22)11-13-16(17(20)23-5)21(19(13,2)3)12-9-7-8-10-14(12)24-18(21)25/h6-10,13,15H,1,11H2,2-4H3,(H,24,25)/t13-,15+,20+,21+/m0/s1 C21H21ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-20809 InChIKey XLRFBPJWPHKLJV-OKKVMHGVSA-N Marvin 26.1 7 2026-09-18 -CPD-20810 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20810 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20810 InChIKey VLJMTNLRJHJRGI-VCOCTOFQSA-N Marvin 26.1 7 2026-09-18 -CPD-20811 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C2(C)C C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20811 InChI InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17+,21+,22+/m0/s1 C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20811 InChIKey RBPIZRWOMRMEOB-AGRNFKIVSA-N Marvin 26.1 7 2026-09-18 -CPD-20812 SMILE C[C@@]1(C=C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20812 InChI InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1 C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20812 InChIKey AVHUCHOOGRXBJM-CDHZIWFJSA-N Marvin 26.1 7 2026-09-18 -CPD-20813 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20813 InChI InChI=1S/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20813 InChIKey ULCGNHFUBLOLRR-YLBNWIERSA-N Marvin 26.1 7 2026-09-18 -CPD-20814 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20814 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16-,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20814 InChIKey VLJMTNLRJHJRGI-GLTYWKJESA-N Marvin 26.1 7 2026-09-18 -CPD-20815 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1([N+]#[C-])C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20815 InChI InChI=1S/C22H21ClN2O2/c1-7-21(4)15(23)11-13-18(26)22(21,24-5)12-9-8-10-14-16(12)17(20(13,2)3)19(27)25(14)6/h7-11,13,17H,1H2,2-4,6H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-20815 InChIKey XIXVXXYJRITWPP-YLBNWIERSA-N Marvin 26.1 7 2026-09-18 -CPD-20816 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H24N2S 0 Marvin 26.1 7 2026-09-18 -CPD-20816 InChI InChI=1S/C21H24N2S/c1-5-21(4)11-10-15(14(2)3)19(20(21)23-13-24)17-12-22-18-9-7-6-8-16(17)18/h5-9,12,15,19-20,22H,1-2,10-11H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2S 0 Marvin 26.1 7 2026-09-18 -CPD-20816 InChIKey PPHWDUZMWNUINO-CGRMTHRGSA-N Marvin 26.1 7 2026-09-18 -CPD-20817 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-20817 InChI InChI=1S/C21H23ClN2S/c1-5-21(4)18(22)10-15(13(2)3)19(20(21)24-12-25)16-11-23-17-9-7-6-8-14(16)17/h5-9,11,15,18-20,23H,1-2,10H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-20817 InChIKey GRQUFNAGGOBDNI-CMWLGVBASA-N Marvin 26.1 7 2026-09-18 -CPD-20819 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)C([N+]#[C-])=C2c2c1[nH]c1ccccc21 C21H22N2 0 Marvin 26.1 7 2026-09-18 -CPD-20819 InChI InChI=1S/C21H22N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,23H,1,11-12H2,2-4H3/t14-,21+/m0/s1 C21H22N2 0 Marvin 26.1 7 2026-09-18 -CPD-20819 InChIKey QAVLYINJNFTSMS-LHSJRXKWSA-N Marvin 26.1 7 2026-09-18 -CPD-20821 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-20821 InChI InChI=1S/C17H27N3O16P2/c1-6-10(18-7(2)21)12(24)14(26)16(33-6)35-38(30,31)36-37(28,29)32-5-8-11(23)13(25)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13+,14-,15+,16-/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-20821 InChIKey DLRKUVQEYJDSJR-VOTSWAKWSA-J Marvin 26.1 7 2026-09-18 -CPD-20825 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20825 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-20825 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-18 -CPD-20826 SMILE Nc1ncnc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20826 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10+/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20826 InChIKey NVOIXARBSSLBAS-CRKDRTNXSA-L Marvin 26.1 7 2026-09-18 -CPD-20827 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20827 InChI InChI=1S/C59H87N11O18P2.C10H12N5O3.Co/c1-29(87-90(82,83)88-50-38(28-84-89(79,80)81)86-54(49(50)78)85-32-13-11-10-12-14-32)27-66-46(77)21-22-56(6)36(23-43(63)74)53-59(9)58(8,26-45(65)76)35(17-20-42(62)73)48(70-59)31(3)52-57(7,25-44(64)75)33(15-18-40(60)71)37(67-52)24-39-55(4,5)34(16-19-41(61)72)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70,78H,15-23,25-28H2,1-9H3,(H2,60,71)(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H,66,77)(H,82,83)(H2,79,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20827 InChIKey OMHFBEQFLVSFDA-SVTOEGCSSA-J Marvin 26.1 7 2026-09-18 -CPD-20828 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1COP([O-])([O-])=O C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20828 InChI InChI=1S/C60H89N11O18P2.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)86-55-50(79)51(39(87-55)28-85-90(80,81)82)89-91(83,84)88-30(2)27-67-47(78)21-22-57(7)37(23-44(64)75)54-60(10)59(9,26-46(66)77)36(17-20-43(63)74)49(71-60)32(4)53-58(8,25-45(65)76)34(15-18-41(61)72)38(68-53)24-40-56(5,6)35(16-19-42(62)73)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71,79H,15-23,25-28H2,1-10H3,(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H2,66,77)(H,67,78)(H,83,84)(H2,80,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20828 InChIKey JODHXFLGOJGXFO-WQIXFEILSA-J Marvin 26.1 7 2026-09-18 -CPD-20829 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2ccccc12 C12H13N2O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20829 InChI InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20829 InChIKey YPYFPLLZCVEYCS-KKOKHZNYSA-L Marvin 26.1 7 2026-09-18 -CPD-20830 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2cc(O)ccc12 C12H13N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20830 InChI InChI=1S/C12H15N2O8P/c15-6-1-2-8-7(3-6)13-5-14(8)12-11(17)10(16)9(22-12)4-21-23(18,19)20/h1-3,5,9-12,15-17H,4H2,(H2,18,19,20)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20830 InChIKey GQAJLLSELVPXGK-KKOKHZNYSA-L Marvin 26.1 7 2026-09-18 -CPD-20831 SMILE COc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20831 InChI InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20831 InChIKey VYUPJUKSTVHSQI-LPWJVIDDSA-L Marvin 26.1 7 2026-09-18 -CPD-20832 SMILE COc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20832 InChI InChI=1S/C14H19N2O8P/c1-7-3-9-8(4-10(7)22-2)15-6-16(9)14-13(18)12(17)11(24-14)5-23-25(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O8P -2 Marvin 26.1 7 2026-09-18 -CPD-20832 InChIKey HBLUKSDNXBXTNX-SYQHCUMBSA-L Marvin 26.1 7 2026-09-18 -CPD-20833 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20833 InChI InChI=1S/C60H86N13O17P2.C10H12N5O3.Co/c1-29(89-92(85,86)90-51-39(27-87-91(82,83)84)88-55(50(51)81)73-28-68-36-12-10-11-13-38(36)73)26-67-47(80)20-21-57(6)35(22-44(64)77)54-60(9)59(8,25-46(66)79)34(16-19-43(63)76)49(72-60)31(3)53-58(7,24-45(65)78)32(14-17-41(61)74)37(69-53)23-40-56(4,5)33(15-18-42(62)75)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,81H,14-22,24-27H2,1-9H3,(H16-,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,82,83,84,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20833 InChIKey UKNWXSXLPJNKLP-MFEWHAKXSA-K Marvin 26.1 7 2026-09-18 -CPD-20836 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20836 InChI InChI=1S/C62H90N13O18P2.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)89-11)70-28-75(39)57-52(83)53(41(91-57)27-90-94(84,85)86)93-95(87,88)92-30(2)26-69-49(82)18-19-59(7)36(21-46(66)79)56-62(10)61(9,25-48(68)81)35(14-17-45(65)78)51(74-62)32(4)55-60(8,24-47(67)80)33(12-15-43(63)76)37(71-55)23-42-58(5,6)34(13-16-44(64)77)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,83H,12-19,21,24-27H2,1-11H3,(H16-,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20836 InChIKey MPKSXURJFBAFRB-CRNCEFDCSA-J Marvin 26.1 7 2026-09-18 -CPD-20838 SMILE Cc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20838 InChI InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O7P -2 Marvin 26.1 7 2026-09-18 -CPD-20838 InChIKey HGUDFQQPANTQEU-LPWJVIDDSA-L Marvin 26.1 7 2026-09-18 -CPD-20839 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20839 InChI InChI=1S/C61H88N13O17P2.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(82)52(40(89-56)27-88-92(83,84)85)91-93(86,87)90-30(2)26-68-48(81)19-20-58(7)36(22-45(65)78)55-61(10)60(9,25-47(67)80)35(14-18-44(64)77)50(73-61)32(4)54-59(8,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(5,6)34(13-17-43(63)76)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H16-,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20839 InChIKey KGRQMFNNNAQFMW-RREDJJRCSA-K Marvin 26.1 7 2026-09-18 -CPD-20840 SMILE Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-20840 InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-20840 InChIKey UGBOLVVJCMKMDN-CRKDRTNXSA-N Marvin 26.1 7 2026-09-18 -CPD-20841 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2cc(O)ccc12 C12H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-20841 InChI InChI=1S/C12H14N2O5/c15-4-9-10(17)11(18)12(19-9)14-5-13-7-3-6(16)1-2-8(7)14/h1-3,5,9-12,15-18H,4H2/t9-,10-,11-,12+/m1/s1 C12H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-20841 InChIKey CDBWLKDEQRGYQI-KKOKHZNYSA-N Marvin 26.1 7 2026-09-18 -CPD-20842 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20842 InChI InChI=1S/C60H88N11O15P.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20842 InChIKey VYVYLEPQYRIAOE-WQIXFEILSA-K Marvin 26.1 7 2026-09-18 -CPD-20843 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-18 -CPD-20843 InChI InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,64-65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76);/q;+1/p-4/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1 C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-18 -CPD-20843 InChIKey JFNUBGNBECOYSU-NHIUFCJESA-J Marvin 26.1 7 2026-09-18 -CPD-20844 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20844 InChI InChI=1S/C59H86N11O15P.C10H12N5O3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20844 InChIKey MTJJDWILSSAWFJ-SVTOEGCSSA-K Marvin 26.1 7 2026-09-18 -CPD-20845 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-18 -CPD-20845 InChI InChI=1S/C60H85N13O14P.C10H12N5O3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-18 -CPD-20845 InChIKey LUNKJYKSGDIBGW-MFEWHAKXSA-M Marvin 26.1 7 2026-09-18 -CPD-20846 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-18 -CPD-20846 InChI InChI=1S/C61H87N13O14P.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-18 -CPD-20846 InChIKey CECSEPNGFKYOLZ-RREDJJRCSA-M Marvin 26.1 7 2026-09-18 -CPD-20847 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-18 -CPD-20847 InChI InChI=1S/C61H87N13O15P.C10H12N5O3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-18 -CPD-20847 InChIKey ULNOJZZUUQQIFI-AQBUFCLLSA-M Marvin 26.1 7 2026-09-18 -CPD-20848 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20848 InChI InChI=1S/C62H89N13O15P.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-2/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-18 -CPD-20848 InChIKey VMIYVLGGGJPADL-CRNCEFDCSA-L Marvin 26.1 7 2026-09-18 -CPD-20849 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-18 -CPD-20849 InChI InChI=1S/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-18 -CPD-20849 InChIKey JPJSTPJZOJKNFM-KHWGXDHISA-L Marvin 26.1 7 2026-09-18 -CPD-20851 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-20851 InChI InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-1/t5-,7-,8-,11+/m1/s1 C11H15N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-20851 InChIKey DEYSCYWEHGTTSA-FCKMSMMTSA-M Marvin 26.1 7 2026-09-18 -CPD-20852 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20852 InChI InChI=1S/C59H87N16O17P2.C10H12N5O3.Co/c1-26(91-94(87,88)92-48-35(24-89-93(84,85)86)90-54(47(48)83)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(82)17-18-56(7)33(19-40(63)79)51-59(10)58(9,22-42(65)81)32(13-16-39(62)78)45(74-59)28(3)50-57(8,21-41(64)80)30(11-14-37(60)76)34(71-50)20-36-55(5,6)31(12-15-38(61)77)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,83H,11-19,21-24H2,1-10H3,(H18-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20852 InChIKey SJPCDHUGYSLZCZ-YOIGBNESSA-J Marvin 26.1 7 2026-09-18 -CPD-20853 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-20853 InChI InChI=1S/C59H86N16O14P.C10H12N5O3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-20853 InChIKey LLVPHUMSGWJXON-YOIGBNESSA-N Marvin 26.1 7 2026-09-18 -CPD-20854 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-20854 InChI InChI=1S/C60H87N13O18P2.CH3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);1H3;/q;;+2/p-6/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-20854 InChIKey IZRURGIIFPXLHV-CXCINMATSA-H Marvin 26.1 7 2026-09-18 -CPD-20855 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20855 InChI InChI=1S/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-20855 InChIKey PAQVRHOJPMQAHE-KHWGXDHISA-I Marvin 26.1 7 2026-09-18 -CPD-20856 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20856 InChI InChI=1S/C58H85N16O17P2.C10H12N5O3.Co/c1-26(90-93(86,87)91-47-34(23-88-92(83,84)85)89-53(46(47)82)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(81)16-17-55(6)32(18-39(62)78)50-58(9)57(8,21-41(64)80)31(12-15-38(61)77)44(73-58)28(3)49-56(7,20-40(63)79)29(10-13-36(59)75)33(70-49)19-35-54(4,5)30(11-14-37(60)76)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,82H,10-18,20-23H2,1-9H3,(H18-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-20856 InChIKey JULSWJOYBYWVFT-YWTHVLOYSA-K Marvin 26.1 7 2026-09-18 -CPD-20857 SMILE COc1ccc(cc1OC)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20857 InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20857 InChIKey DAUAQNGYDSHRET-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20858 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20858 InChI InChI=1S/C58H84N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20858 InChIKey GGHKZKUFWMBLNN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-18 -CPD-20859 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20859 InChI InChI=1S/C59H86N16O14P.CN.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-2;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20859 InChIKey WUHMWAHAUMIQTE-ILVYBXTFSA-M Marvin 26.1 7 2026-09-18 -CPD-20861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-20861 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-20861 InChIKey UIXXHROAQSBBOV-PSXMRANNSA-N Marvin 26.1 7 2026-09-18 -CPD-20862 SMILE CCCCCCCCCCCCCCCCS(F)(=O)=O C16H33FO2S 0 Marvin 26.1 7 2026-09-18 -CPD-20862 InChI InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 C16H33FO2S 0 Marvin 26.1 7 2026-09-18 -CPD-20862 InChIKey QIVFMUVBIHIZAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20863 SMILE [Co++].[C]#N.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20863 InChI InChI=1S/C62H89N13O15P.CN.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-2;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20863 InChIKey KVXLMDIJVIXPRO-WGSTWQSBSA-K Marvin 26.1 7 2026-09-18 -CPD-20864 SMILE CS(=O)c1nc(N)c2ncnc2[nH]1 C6H7N5OS 0 Marvin 26.1 7 2026-09-18 -CPD-20864 InChI InChI=1S/C6H7N5OS/c1-13(12)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5OS 0 Marvin 26.1 7 2026-09-18 -CPD-20864 InChIKey LVPOXYMNBBHOIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20865 SMILE CS(=O)(=O)c1nc(N)c2ncnc2[n-]1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-18 -CPD-20865 InChI InChI=1S/C6H6N5O2S/c1-14(12,13)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H2-,7,8,9,10,11)/q-1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-18 -CPD-20865 InChIKey QHWLBJSGLLQZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20866 SMILE [NH3+]CCC(O)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-20866 InChI InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-20866 InChIKey IVUOMFWNDGNLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20867 SMILE [O-]C(=O)[C@@H]1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20867 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20867 InChIKey IADUEWIQBXOCDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-20868 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20868 InChI InChI=1S/C59H86N11O15P.CH3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);1H3;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20868 InChIKey VMQKEGLEIGBZED-NSXVPDJBSA-J Marvin 26.1 7 2026-09-18 -CPD-20869 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20869 InChI InChI=1S/C59H86N11O15P.CN.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-2;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20869 InChIKey VHJOYZLTPLJIFZ-NSXVPDJBSA-J Marvin 26.1 7 2026-09-18 -CPD-20870 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20870 InChI InChI=1S/C60H88N11O15P.CH3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);1H3;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20870 InChIKey RWYRVZXQISUXFP-TWJOIROISA-J Marvin 26.1 7 2026-09-18 -CPD-20871 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20871 InChI InChI=1S/C60H88N11O15P.CN.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-2;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20871 InChIKey IOTYVLQBMOQWFM-TWJOIROISA-J Marvin 26.1 7 2026-09-18 -CPD-20872 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20872 InChI InChI=1S/C58H84N16O14P.CH3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20872 InChIKey HOLPVAXPKZRZPN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-18 -CPD-20873 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20873 InChI InChI=1S/C59H86N16O14P.CH3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20873 InChIKey CRCUSYZBGNYWOU-ILVYBXTFSA-M Marvin 26.1 7 2026-09-18 -CPD-20874 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20874 InChI InChI=1S/C60H85N13O14P.CH3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);1H3;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20874 InChIKey ZKKRGSNTFFUNFP-GTPYGKMOSA-L Marvin 26.1 7 2026-09-18 -CPD-20875 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20875 InChI InChI=1S/C60H85N13O14P.CN.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-2;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20875 InChIKey WRDONXIDJGIKJX-GTPYGKMOSA-L Marvin 26.1 7 2026-09-18 -CPD-20876 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20876 InChI InChI=1S/C60H86N13O15P.CN.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-2;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20876 InChIKey XYDPGFKGPKMZPQ-CXCINMATSA-K Marvin 26.1 7 2026-09-18 -CPD-20877 SMILE [CH3].[Co++].COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20877 InChI InChI=1S/C61H87N13O15P.CH3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20877 InChIKey JTYYJZZGBHUHMS-STRHOJQKSA-L Marvin 26.1 7 2026-09-18 -CPD-20878 SMILE [Co++].[C]#N.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20878 InChI InChI=1S/C61H87N13O15P.CN.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-2;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-18 -CPD-20878 InChIKey WSIGRWVHZYNOKW-STRHOJQKSA-L Marvin 26.1 7 2026-09-18 -CPD-20879 SMILE [CH3].[Co++].COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20879 InChI InChI=1S/C62H89N13O15P.CH3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-18 -CPD-20879 InChIKey JUPNDSZDOQWJNF-WGSTWQSBSA-K Marvin 26.1 7 2026-09-18 -CPD-20880 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20880 InChI InChI=1S/C61H87N13O14P.CH3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20880 InChIKey RREWAHGIEXPUMP-CEHJMQLYSA-L Marvin 26.1 7 2026-09-18 -CPD-20881 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20881 InChI InChI=1S/C61H87N13O14P.CN.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-2;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20881 InChIKey FSXWWDHPUHUJDL-CEHJMQLYSA-L Marvin 26.1 7 2026-09-18 -CPD-20882 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-20882 InChI InChI=1S/C57H82N16O14P.C10H12N5O3.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;4-,6-,7-,10-;/m11./s1 C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-18 -CPD-20882 InChIKey HQILSORYIVBSAY-ACTJQWGKSA-N Marvin 26.1 7 2026-09-18 -CPD-20883 SMILE [Co++].[C]#N.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20883 InChI InChI=1S/C57H82N16O14P.CN.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-2;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;;/m1../s1 C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20883 InChIKey OQJBFISQMPWKQK-NIVBTRTNSA-M Marvin 26.1 7 2026-09-18 -CPD-20884 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-20884 InChI InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-20884 InChIKey FXGXEFXCWDTSQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20885 SMILE c1nc2cc3ccccc3cc2[nH]1 C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20885 InChI InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13) C11H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-20885 InChIKey USYCQABRSUEURP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20886 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC2(C)COC2)cc1 C26H31N4O5 1 Marvin 26.1 7 2026-09-18 -CPD-20886 InChI InChI=1S/C26H30N4O5/c1-26(16-33-17-26)15-29(2)12-18-4-8-21(9-5-18)34-22-13-30(14-22)25(31)24-28-27-23(35-24)19-6-10-20(32-3)11-7-19/h4-11,22H,12-17H2,1-3H3/p+1 C26H31N4O5 1 Marvin 26.1 7 2026-09-18 -CPD-20886 InChIKey QPXDFWVAPQNHHH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20887 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C26H33N4O6 1 Marvin 26.1 7 2026-09-18 -CPD-20887 InChI InChI=1S/C26H32N4O6/c1-26(16-31,17-32)15-29(2)12-18-4-8-21(9-5-18)35-22-13-30(14-22)25(33)24-28-27-23(36-24)19-6-10-20(34-3)11-7-19/h4-11,22,31-32H,12-17H2,1-3H3/p+1 C26H33N4O6 1 Marvin 26.1 7 2026-09-18 -CPD-20887 InChIKey KTBZWSISTUSEHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20888 SMILE CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-18 -CPD-20888 InChI InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-18 -CPD-20888 InChIKey NEUSVAOJNUQRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20889 SMILE CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 C22H40NO 1 Marvin 26.1 7 2026-09-18 -CPD-20889 InChI InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 C22H40NO 1 Marvin 26.1 7 2026-09-18 -CPD-20889 InChIKey YXUPZGKORWTXID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20890 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-18 -CPD-20890 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-18 -CPD-20890 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20893 SMILE [O-]C(=O)CNC(=[OH+])C([O-])=O C4H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20893 InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)/p-1 C4H4NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-20893 InChIKey BIMZLRFONYSTPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20894 SMILE CC1=CC(=[NH2+])c2ccccc2N1CCCCCCCCCCN1C(C)=CC(=[NH2+])c2ccccc12 C30H40N4 2 Marvin 26.1 7 2026-09-18 -CPD-20894 InChI InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 C30H40N4 2 Marvin 26.1 7 2026-09-18 -CPD-20894 InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-20896 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 -CPD-20896 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-18 -CPD-20896 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-20897 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 -CPD-20897 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-18 -CPD-20897 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-20898 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-18 -CPD-20898 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-18 -CPD-20898 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-18 -CPD-20899 SMILE CC(C)[C@H]1OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C1[O-])C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 -CPD-20899 InChI InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/p-6/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 C54H84N6O18 -6 Marvin 26.1 7 2026-09-18 -CPD-20899 InChIKey FCFNRCROJUBPLU-DNDCDFAISA-H Marvin 26.1 7 2026-09-18 -CPD-209 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD-209 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD-209 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-18 -CPD-20900 SMILE CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-18 -CPD-20900 InChI InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-18 -CPD-20900 InChIKey CYDRXTMLKJDRQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20901 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20901 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-18 -CPD-20901 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20903 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-20903 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-18 -CPD-20903 InChIKey XPXNVUGKNFNAEQ-JFYQDRLCSA-K Marvin 26.1 7 2026-09-18 -CPD-20904 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20905 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -CPD-20906 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 1 Marvin 26.1 7 2026-09-18 -CPD-20907 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 0 Marvin 26.1 7 2026-09-18 -CPD-20908 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -4 Marvin 26.1 7 2026-09-18 -CPD-20909 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -5 Marvin 26.1 7 2026-09-18 -CPD-20910 SMILE C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C15H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-20910 InChI InChI=1S/C15H26O2/c1-9-7-11(16)12-13(2,3)8-14(4)6-5-10(9)15(12,14)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15-/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-20910 InChIKey XQNFHOWLZXWUQN-PIHSVORRSA-N Marvin 26.1 7 2026-09-18 -CPD-20911 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)C[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-20911 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13+,14+,16-,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-20911 InChIKey XXXJKEIUHBHWAC-VXZZJCSESA-N Marvin 26.1 7 2026-09-18 -CPD-20912 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C17H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-20912 InChI InChI=1S/C17H28O3/c1-10-8-13(20-11(2)18)14-15(3,4)9-16(5)7-6-12(10)17(14,16)19/h10,12-14,19H,6-9H2,1-5H3/t10-,12+,13+,14+,16+,17-/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-20912 InChIKey XGHOTUXLATYPBX-ZNSICBADSA-N Marvin 26.1 7 2026-09-18 -CPD-20913 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C[C@H](O)[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-20913 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)7-11(19)13(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,16+,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-20913 InChIKey GSDZRFYWOYTOSY-ALNQPHHGSA-N Marvin 26.1 7 2026-09-18 -CPD-20914 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20914 InChI InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20914 InChIKey XEUSNZUHUUORTO-SJSNFWCWSA-N Marvin 26.1 7 2026-09-18 -CPD-20915 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CO[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20915 InChI InChI=1S/C17H28O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-20915 InChIKey QUGYVDURDBEQRB-CJNHKLDISA-N Marvin 26.1 7 2026-09-18 -CPD-20917 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20918 SMILE [*].[*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20920 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20920 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-18 -CPD-20920 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20921 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20921 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-20921 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-18 -CPD-20922 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20922 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20922 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 -CPD-20923 SMILE C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1[NH3+] C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20923 InChI InChI=1S/C6H14N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-6,9-10H,7-8H2,1H3/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20923 InChIKey LEJHBBPEPOZERQ-RSVSWTKNSA-O Marvin 26.1 7 2026-09-18 -CPD-20924 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20924 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-20924 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-18 -CPD-20925 SMILE CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-18 -CPD-20925 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+ C55H92O 0 Marvin 26.1 7 2026-09-18 -CPD-20925 InChIKey BNAIICFZMLQZKW-CYAIWNQHSA-N Marvin 26.1 7 2026-09-18 -CPD-20926 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20926 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20926 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20927 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20927 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-20927 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20928 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Cl)C(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD-20928 InChI InChI=1S/C9H15ClN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD-20928 InChIKey CWIPWSJBYPUOHM-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 -CPD-20929 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C(=O)C[C@@H]1[C@@]23O C17H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-20929 InChI InChI=1S/C17H26O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-12,14,20H,6-8H2,1-5H3/t9-,11+,12+,14+,16-,17-/m1/s1 C17H26O4 0 Marvin 26.1 7 2026-09-18 -CPD-20929 InChIKey LMMLVOPKRPUORW-HHCBPKPFSA-N Marvin 26.1 7 2026-09-18 -CPD-20930 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20930 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13+,27-14+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20930 InChIKey BPYKTIZUTYGOLE-BMNRKXRESA-J Marvin 26.1 7 2026-09-18 -CPD-20932 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -CPD-20932 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-18(5)23(10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(50)42-26/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-18 -CPD-20932 InChIKey QLJNQGIWNAYLCS-BSQFLWIKSA-J Marvin 26.1 7 2026-09-18 -CPD-20933 SMILE CC1=C(C=C)C([O-])=N\C1=C/c1[nH]c(Cc2[nH]c(\C=C3/N=C([O-])C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20933 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20933 InChIKey OQNSGJHDCGJNHV-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 -CPD-20934 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20934 InChI InChI=1S/C33H36N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD-20934 InChIKey SJDJRWBCNPRKRW-IFADSCNNSA-J Marvin 26.1 7 2026-09-18 -CPD-20935 SMILE [O-]C(=O)C(=O)c1ccccc1C([O-])=O C9H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20935 InChI InChI=1S/C9H6O5/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)(H,13,14)/p-2 C9H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-20935 InChIKey LFLOMAIEONDOLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-20936 SMILE [O-]C(=O)c1cccc(C([O-])=O)c1C([O-])=O C9H3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20936 InChI InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3 C9H3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-20936 InChIKey UJMDYLWCYJJYMO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-20937 SMILE CCCCC(C(O)=O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20937 InChI InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20937 InChIKey MCRZWYDXIGCFKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20938 SMILE [N+]12=C3[C@H](C(C)(C)C1=CC1=[N+]4C([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)=C(C)C1=[N+]5[C@]([C@H]6[C@H](CC(N)=O)[C@]7(C)C(N6[Co-3]245([n+]2c4c(cc(C)c(C)c4)n([C@H]4O[C@H](CO)[C@@H](OP([O-])(O[C@H](C)CNC(CC7)=O)=O)[C@H]4O)c2)[*])=C3C)(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)CCC(N)=O C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-20939 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 -CPD-20940 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20940 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-18 -CPD-20940 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20942 SMILE OC(CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20942 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-20942 InChIKey XJFSDAQUZXSRMY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-20943 SMILE CC(=O)N1CC[C@H]1C([O-])=O C6H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20943 InChI InChI=1S/C6H9NO3/c1-4(8)7-3-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/p-1/t5-/m0/s1 C6H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-20943 InChIKey KGMNLCHUEVFDHL-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-20944 SMILE CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C C25H30N3 1 Marvin 26.1 7 2026-09-18 -CPD-20944 InChI InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 C25H30N3 1 Marvin 26.1 7 2026-09-18 -CPD-20944 InChIKey LGLFFNDHMLKUMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20946 SMILE C[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20946 InChI InChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/p-1/t2-,3+,4?,6+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-20946 InChIKey PAIOZXJXGSOKFN-QTWVYPCYSA-M Marvin 26.1 7 2026-09-18 -CPD-20947 SMILE OC[C@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-20947 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-20947 InChIKey SDXWEZQDLHNYFR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-20948 SMILE OC[C@@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-20948 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 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7 2026-09-18 -CPD-20953 InChI InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+1/t12-,14-/m0/s1 C15H26N3O 1 Marvin 26.1 7 2026-09-18 -CPD-20953 InChIKey VOBHXZCDAVEXEY-JSGCOSHPSA-O Marvin 26.1 7 2026-09-18 -CPD-20954 SMILE CC([NH3+])Cc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-20954 InChI InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-20954 InChIKey GIKNHHRFLCDOEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-20955 SMILE CC([NH3+])[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20955 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6?,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-20955 InChIKey JAYBQRKXEFDRER-HSOSERFQSA-O Marvin 26.1 7 2026-09-18 -CPD-20957 SMILE C[C@@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-20957 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-20957 InChIKey DLNKOYKMWOXYQA-APPZFPTMSA-O Marvin 26.1 7 2026-09-18 -CPD-20958 SMILE CC(Cc1ccccc1)NO C9H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-20958 InChI InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 C9H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-20958 InChIKey LPZRPPBVFGJUOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-20959 SMILE C\C(Cc1ccccc1)=N/O C9H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-20959 InChI InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-20959 InChIKey AUYFJUMCPAMOKN-CSKARUKUSA-N Marvin 26.1 7 2026-09-18 -CPD-20960 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-20960 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-20960 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -CPD-20961 SMILE C[C@@H](Cc1ccccc1)N(C)O C10H15NO 0 Marvin 26.1 7 2026-09-18 -CPD-20961 InChI InChI=1S/C10H15NO/c1-9(11(2)12)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3/t9-/m0/s1 C10H15NO 0 Marvin 26.1 7 2026-09-18 -CPD-20961 InChIKey PCDVFYKROPOLBF-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-20962 SMILE C\C(Cc1ccccc1)=[N+](/C)[O-] C10H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-20962 InChI InChI=1S/C10H13NO/c1-9(11(2)12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b11-9- C10H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-20962 InChIKey SHDIBBHPJOKRNX-LUAWRHEFSA-N Marvin 26.1 7 2026-09-18 -CPD-20963 SMILE OC[C@@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-18 -CPD-20963 InChI InChI=1S/C15H26O14/c16-1-4-7(18)9(20)11(22)14(27-4)26-3-6-8(19)10(21)12(23)15(29-6)28-5(2-17)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11-,12-,14+,15+/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-18 -CPD-20963 InChIKey DMTGFWVSBPXWQU-MJPWOAHQSA-M Marvin 26.1 7 2026-09-18 -CPD-20964 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-18 -CPD-20964 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-18 -CPD-20964 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-18 -CPD-20965 SMILE CC([O-])=N[C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C14H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-20965 InChI InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/p-1/t10-,11-,12-,13-,14-/m1/s1 C14H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-20965 InChIKey ZUJDLWWYFIZERS-DHGKCCLASA-M Marvin 26.1 7 2026-09-18 -CPD-20966 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-18 -CPD-20966 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-18 -CPD-20966 InChIKey IGWCSVFNNDSUBK-IXBZAYAESA-M Marvin 26.1 7 2026-09-18 -CPD-20967 SMILE Cc1cc(O)ccc1CC#N C9H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-20967 InChI InChI=1S/C9H9NO/c1-7-6-9(11)3-2-8(7)4-5-10/h2-3,6,11H,4H2,1H3 C9H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-20967 InChIKey WTDOOXGOVBKHHV-UHFFFAOYSA-N Marvin 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InChI InChI=1S/C16H18N4O4/c1-10-14(16(22)20(23)7-6-11-8-17-9-18-11)19-15(24-10)12-4-2-3-5-13(12)21/h2-5,8-10,14,21,23H,6-7H2,1H3,(H,17,18)/t10-,14+/m1/s1 C16H18N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-21000 InChIKey VUWQVSPTFMKLPM-YGRLFVJLSA-N Marvin 26.1 7 2026-09-18 -CPD-21001 SMILE ONCCc1c[nH+]c[nH]1 C5H10N3O 1 Marvin 26.1 7 2026-09-18 -CPD-21001 InChI InChI=1S/C5H9N3O/c9-8-2-1-5-3-6-4-7-5/h3-4,8-9H,1-2H2,(H,6,7)/p+1 C5H10N3O 1 Marvin 26.1 7 2026-09-18 -CPD-21001 InChIKey RQLLCBPTFACWDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21002 SMILE C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-21002 InChI InChI=1S/C16H18N4O5/c1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10/h2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23)/t9-,13-/m0/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-21002 InChIKey YQXURFXJBIFMOA-ZANVPECISA-N Marvin 26.1 7 2026-09-18 -CPD-21003 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 -CPD-21003 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-18 -CPD-21003 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-18 -CPD-21004 SMILE O\C(=C/c1ccc(O)cc1)C([O-])=O C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21004 InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/p-1/b8-5- C9H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21004 InChIKey GQYBCIHRWMPOOF-YVMONPNESA-M Marvin 26.1 7 2026-09-18 -CPD-21007 SMILE NC(=[NH2+])NCCC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=N[C@@H](CO)C([O-])=O C16H22N5O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21007 InChI InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/p-1/t9-,10-/m0/s1 C16H22N5O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21007 InChIKey LXNCWECCTQQXPQ-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-21008 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 -CPD-21008 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-18 -CPD-21008 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-18 -CPD-21009 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H39N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21009 InChI InChI=1S/C28H44N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h8,10,19,43-45H,2-7,9,11-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5/b10-8+ C28H39N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21009 InChIKey GMUQSQFQFFQVEB-CSKARUKUSA-I Marvin 26.1 7 2026-09-18 -CPD-21010 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H41N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21010 InChI InChI=1S/C28H46N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h19,43-45H,2-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5 C28H41N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21010 InChIKey YHZUHQIORUMYTL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD-21011 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H39N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21011 InChI InChI=1S/C23H42N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h17,35-36H,2-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3 C23H39N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21011 InChIKey GYXCPQLTRPJKSK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-21012 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H31N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21012 InChI InChI=1S/C19H34N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h28-29H,2-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3 C19H31N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21012 InChIKey FZEQQWTVPAXZBQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-21013 SMILE CCCCCCCCCC(=O)N(O)CCC[NH3+] C13H29N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21013 InChI InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h17H,2-12,14H2,1H3/p+1 C13H29N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21013 InChIKey GBUKOJBEYSUIQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21015 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-21015 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-21015 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21016 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 -CPD-21016 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-18 -CPD-21016 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21017 SMILE CCCCCCC\C=C\C(=O)N(O)CCC[NH3+] C13H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21017 InChI InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h8,10,17H,2-7,9,11-12,14H2,1H3/p+1/b10-8+ C13H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21017 InChIKey RXRUWPCTTOJXGQ-CSKARUKUSA-O Marvin 26.1 7 2026-09-18 -CPD-21018 SMILE CCCCCCC\C=C\C([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21018 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/b9-8+ C10H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21018 InChIKey WXBXVVIUZANZAU-CMDGGOBGSA-M Marvin 26.1 7 2026-09-18 -CPD-21019 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H29N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21019 InChI InChI=1S/C19H32N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h8,10,28-29H,2-7,9,11-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/b10-8+ C19H29N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21019 InChIKey SUSNSJBESYKACR-CSKARUKUSA-K Marvin 26.1 7 2026-09-18 -CPD-21020 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H37N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21020 InChI InChI=1S/C23H40N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h8,10,17,35-36H,2-7,9,11-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3/b10-8+ C23H37N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21020 InChIKey WDCFYLSTAYRITO-CSKARUKUSA-K Marvin 26.1 7 2026-09-18 -CPD-21021 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O C28H45N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21021 InChI InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/p-3/b15-11+,16-12+ C28H45N4O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21021 InChIKey ZYPXWYPUWAXTQR-JOBJLJCHSA-K Marvin 26.1 7 2026-09-18 -CPD-21022 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-18 -CPD-21022 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-18 -CPD-21022 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21024 SMILE C[C@H](N1C(=O)CCC1(O)C([O-])=O)C([O-])=NCCOC(=O)CC(O)(CC([O-])=O)C([O-])=O C16H18N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21024 InChI InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-4/t8-,15?,16?/m0/s1 C16H18N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21024 InChIKey IGQXNKDXMPSELX-NQONWWECSA-J Marvin 26.1 7 2026-09-18 -CPD-21025 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21025 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21025 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21026 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C17H25N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21026 InChI InChI=1S/C17H28N2O8/c1-2-3-4-5-6-8-14(21)19(27)10-7-9-18-13(20)11-17(26,16(24)25)12-15(22)23/h6,8,26-27H,2-5,7,9-12H2,1H3,(H,18,20)(H,22,23)(H,24,25)/p-3/b8-6+ C17H25N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21026 InChIKey FAXNVUNFDWZLGO-SOFGYWHQSA-K Marvin 26.1 7 2026-09-18 -CPD-21027 SMILE CCCCC\C=C\C(=O)N(O)CCC[NH3+] C11H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21027 InChI InChI=1S/C11H22N2O2/c1-2-3-4-5-6-8-11(14)13(15)10-7-9-12/h6,8,15H,2-5,7,9-10,12H2,1H3/p+1/b8-6+ C11H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21027 InChIKey QPZGICDINGPRPW-SOFGYWHQSA-O Marvin 26.1 7 2026-09-18 -CPD-21028 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21028 InChI InChI=1S/C11H18N2O8/c1-7(14)13(21)4-2-3-12-8(15)5-11(20,10(18)19)6-9(16)17/h20-21H,2-6H2,1H3,(H,12,15)(H,16,17)(H,18,19)/p-3 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21028 InChIKey IEYMXLHSYZXXQF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-21029 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1ccc(Cl)nn1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-18 -CPD-21029 InChI InChI=1S/C10H8ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2/q-1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-18 -CPD-21029 InChIKey LUOZYWWASQSXMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21030 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 -CPD-21030 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-18 -CPD-21030 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21032 SMILE Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-18 -CPD-21032 InChI InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-18 -CPD-21032 InChIKey XTOMFSYHZUMKTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21033 SMILE COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 -CPD-21033 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-18 -CPD-21033 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21035 SMILE CCCCCCCCCCCCCC(O)CC([O-])=NCC([O-])=O C18H33NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-21035 InChI InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/p-2 C18H33NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-21035 InChIKey MZUHHHSFDVDBCZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21036 SMILE CCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21036 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21036 InChIKey DEHLMTDDPWDRDR-QTFKDKGUSA-I Marvin 26.1 7 2026-09-18 -CPD-21037 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 -CPD-21037 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-18 -CPD-21037 InChIKey QYIXCDOBOSTCEI-NWKZBHTNSA-N Marvin 26.1 7 2026-09-18 -CPD-21039 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H55N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21039 InChI InChI=1S/C36H60N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h13-14,21-22,27-28,51-53H,3-12,15-20,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b21-13+,22-14+/t27-,28-,36?/m0/s1 C36H55N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21039 InChIKey DZQMGSXAKUPXFS-APDVADQVSA-I Marvin 26.1 7 2026-09-18 -CPD-21040 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H57N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21040 InChI InChI=1S/C36H62N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h14,22,27-28,51-53H,3-13,15-21,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b22-14+/t27-,28-,36?/m0/s1 C36H57N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21040 InChIKey KZEACDXUQDXNBD-DSWUTSPRSA-I Marvin 26.1 7 2026-09-18 -CPD-21041 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C38H59N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21041 InChI InChI=1S/C38H64N4O13/c1-3-5-7-9-11-13-15-23-33(45)41(54)25-19-17-21-29(35(47)48)39-31(43)27-38(53,37(51)52)28-32(44)40-30(36(49)50)22-18-20-26-42(55)34(46)24-16-14-12-10-8-6-4-2/h15-16,23-24,29-30,53-55H,3-14,17-22,25-28H2,1-2H3,(H,39,43)(H,40,44)(H,47,48)(H,49,50)(H,51,52)/p-5/b23-15+,24-16+/t29-,30-/m0/s1 C38H59N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21041 InChIKey SRZOJZLJGIZIGR-FMUJFSSXSA-I Marvin 26.1 7 2026-09-18 -CPD-21042 SMILE ON(CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O)C([O-])=O)C(=O)\C=C\c1ccccc1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21042 InChI InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b19-17+,20-18+/t27-,28-/m0/s1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-18 -CPD-21042 InChIKey NJZHNIXLUZOOST-KIPNRVANSA-I Marvin 26.1 7 2026-09-18 -CPD-21043 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O C37H42N4O13 -4 Marvin 26.1 7 2026-09-18 -CPD-21043 InChI InChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-4/b20-18+,21-19+/t28-,29-,37?/m0/s1 C37H42N4O13 -4 Marvin 26.1 7 2026-09-18 -CPD-21043 InChIKey MSIKUOJWOBZEKW-UYXGXLLSSA-J Marvin 26.1 7 2026-09-18 -CPD-21044 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)OC)C([O-])=O C38H45N4O13 -3 Marvin 26.1 7 2026-09-18 -CPD-21044 InChI InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/p-3/b21-19+,22-20+/t29-,30-/m0/s1 C38H45N4O13 -3 Marvin 26.1 7 2026-09-18 -CPD-21044 InChIKey PLSKKAXSAYSCJS-HTPZWQEUSA-K Marvin 26.1 7 2026-09-18 -CPD-21045 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1S([O-])(=O)=O)C([O-])=O)c1ccc(O)c(O)c1 C34H48N6O14S -2 Marvin 26.1 7 2026-09-18 -CPD-21045 InChI InChI=1S/C34H50N6O14S/c41-24-9-7-22(19-26(24)43)31(47)39-17-5-13-35-11-1-3-15-37-27(44)20-34(51,33(49)50)21-28(45)38-16-4-2-12-36-14-6-18-40-32(48)23-8-10-25(42)29(46)30(23)55(52,53)54/h7-10,19,35-36,41-43,46,51H,1-6,11-18,20-21H2,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,49,50)(H,52,53,54)/p-2 C34H48N6O14S -2 Marvin 26.1 7 2026-09-18 -CPD-21045 InChIKey QBIVVKGXMPVSSY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21047 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21047 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11+/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21047 InChIKey FFFKYGCGRTUBJH-KBUNVGBDSA-K Marvin 26.1 7 2026-09-18 -CPD-21050 SMILE N\C(\C=C/C([O-])=O)=C\C(=O)C([O-])=O C7H5NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-21050 InChI InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,4-3+ C7H5NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-21050 InChIKey SGUXCHHLXDUUHD-BXTBVDPRSA-L Marvin 26.1 7 2026-09-18 -CPD-21052 SMILE Oc1ccc(NNc2ccc(cc2)[N+]([O-])=O)cc1C([O-])=O C13H10N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21052 InChI InChI=1S/C13H11N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14-15,17H,(H,18,19)/p-1 C13H10N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21052 InChIKey JMZOPOZTLOZBSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21053 SMILE Nc1ccc2cc(ccc2c1)S([O-])(=O)=O C10H8NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-21053 InChI InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/p-1 C10H8NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-21053 InChIKey SEMRCUIXRUXGJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21054 SMILE CC([O-])=[NH+]c1ccc(O)c(c1)C([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21054 InChI InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21054 InChIKey GEFDRROBUCULOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21055 SMILE Oc1ccnc([S-])[nH+]1 C4H4N2OS 0 Marvin 26.1 7 2026-09-18 -CPD-21055 InChI InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2OS 0 Marvin 26.1 7 2026-09-18 -CPD-21055 InChIKey ZEMGGZBWXRYJHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21056 SMILE CN1N=CN=C2C(=O)N(C)C(=O)N=C12 C7H7N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21056 InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3 C7H7N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21056 InChIKey SLGRAIAQIAUZAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21057 SMILE CN1N=C(C)N=C2C(=O)N(C)C(=O)N=C12 C8H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21057 InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3 C8H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21057 InChIKey CPXHNWKHOFNPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21058 SMILE CN1C2N=NC=NC2C(=O)N(C)C1=O C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21058 InChI InChI=1S/C7H9N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-5H,1-2H3 C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21058 InChIKey FDHIQBGBHOFNJJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21060 SMILE CN1NC=[NH+]C2=C1N=C([O-])N(C)C2=O C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21060 InChI InChI=1S/C7H9N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3,(H,8,9)(H,10,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-18 -CPD-21060 InChIKey ATLZZDAJBFURAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21061 SMILE C\N=C(/[O-])\N=C1\N(C)NC=NC1=O C6H8N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21061 InChI InChI=1S/C6H9N5O2/c1-7-6(13)10-4-5(12)8-3-9-11(4)2/h3H,1-2H3,(H,7,13)(H,8,9,12)/p-1/b10-4+ C6H8N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21061 InChIKey RZZHQBHPEGCVIV-ONNFQVAWSA-M Marvin 26.1 7 2026-09-18 -CPD-21062 SMILE CN1C([O-])=Nc2nncnc2C1=O C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21062 InChI InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21062 InChIKey ZLLAXLPOOMLVRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21063 SMILE Oc1nc([O-])c2ncnnc2n1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21063 InChI InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)/p-1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21063 InChIKey IDJLTUNWTSUIHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21066 SMILE CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O C28H35O7 -3 Marvin 26.1 7 2026-09-18 -CPD-21066 InChI InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1 C28H35O7 -3 Marvin 26.1 7 2026-09-18 -CPD-21066 InChIKey SHCXABJSXUACKU-WUTQZGRKSA-K Marvin 26.1 7 2026-09-18 -CPD-21067 SMILE CN1N=CN=C2C([O-])=NC(=O)N=C12 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21067 InChI InChI=1S/C6H5N5O2/c1-11-4-3(7-2-8-11)5(12)10-6(13)9-4/h2H,1H3,(H,10,12,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21067 InChIKey NBHLZDGUWANCEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21068 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21068 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21068 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21070 SMILE C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C14H14N3 1 Marvin 26.1 7 2026-09-18 -CPD-21070 InChI InChI=1S/C14H13N3/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17/h2-8H,1H3,(H3,15,16)/p+1 C14H14N3 1 Marvin 26.1 7 2026-09-18 -CPD-21070 InChIKey XSIOKTWDEOJMGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21072 SMILE CCCC(C)(O)CC([O-])=O C7H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21072 InChI InChI=1S/C7H14O3/c1-3-4-7(2,10)5-6(8)9/h10H,3-5H2,1-2H3,(H,8,9)/p-1 C7H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21072 InChIKey RGRNSTGIHROKJB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21073 SMILE CCC\C(C)=C\C([O-])=O C7H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21073 InChI InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/p-1/b6-5+ C7H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21073 InChIKey NTWSIWWJPQHFTO-AATRIKPKSA-M Marvin 26.1 7 2026-09-18 -CPD-21074 SMILE CCC\C(C)=C\C(\O)=N\[C@@H](CCC([O-])=N)C([O-])=O C12H18N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21074 InChI 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InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/p-3/t15-,16-/m0/s1 C25H26N9O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21138 InChIKey PIHMDTSRKDVWKE-HOTGVXAUSA-K Marvin 26.1 7 2026-09-18 -CPD-21139 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H31N10O11 -5 Marvin 26.1 7 2026-09-18 -CPD-21139 InChI InChI=1S/C30H36N10O11/c1-40(13-15-12-33-25-23(34-15)24(31)38-30(32)39-25)16-4-2-14(3-5-16)26(45)37-19(29(50)51)7-10-21(42)35-17(27(46)47)6-9-20(41)36-18(28(48)49)8-11-22(43)44/h2-5,12,17-19H,6-11,13H2,1H3,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,33,38,39)/p-5/t17-,18-,19-/m0/s1 C30H31N10O11 -5 Marvin 26.1 7 2026-09-18 -CPD-21139 InChIKey SBFRVUOTZGQNGW-FHWLQOOXSA-I Marvin 26.1 7 2026-09-18 -CPD-21140 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C35H36N11O14 -7 Marvin 26.1 7 2026-09-18 -CPD-21140 InChI InChI=1S/C35H43N11O14/c1-46(15-17-14-38-29-27(39-17)28(36)44-35(37)45-29)18-4-2-16(3-5-18)30(52)43-22(34(59)60)8-12-25(49)41-20(32(55)56)6-10-23(47)40-19(31(53)54)7-11-24(48)42-21(33(57)58)9-13-26(50)51/h2-5,14,19-22H,6-13,15H2,1H3,(H,40,47)(H,41,49)(H,42,48)(H,43,52)(H,50,51)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H4,36,37,38,44,45)/p-7/t19-,20-,21-,22-/m0/s1 C35H36N11O14 -7 Marvin 26.1 7 2026-09-18 -CPD-21140 InChIKey UORBZCNWEGKEOP-CMOCDZPBSA-G Marvin 26.1 7 2026-09-18 -CPD-21141 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C40H41N12O17 -9 Marvin 26.1 7 2026-09-18 -CPD-21141 InChI InChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-9/t21-,22-,23-,24-,25-/m0/s1 C40H41N12O17 -9 Marvin 26.1 7 2026-09-18 -CPD-21141 InChIKey SZLWAWGNNSPTLK-KEOOTSPTSA-E Marvin 26.1 7 2026-09-18 -CPD-21142 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-21142 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-21142 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-18 -CPD-21145 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 -CPD-21145 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-18 -CPD-21145 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-18 -CPD-21147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-21147 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16+,28-19+,29-20+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-21147 InChIKey AQXFMDSHWVVBIM-DCLDNXSWSA-N Marvin 26.1 7 2026-09-18 -CPD-21148 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=O C27H36O 0 Marvin 26.1 7 2026-09-18 -CPD-21148 InChI InChI=1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18+,27-19+ C27H36O 0 Marvin 26.1 7 2026-09-18 -CPD-21148 InChIKey IVMLONFHZYZDNZ-XILPBBIVSA-N Marvin 26.1 7 2026-09-18 -CPD-21149 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)C=O C25H34O 0 Marvin 26.1 7 2026-09-18 -CPD-21149 InChI InChI=1S/C25H34O/c1-21(2)12-9-15-23(4)17-11-19-24(5)18-10-16-22(3)13-7-8-14-25(6)20-26/h7-8,10-14,16-20H,9,15H2,1-6H3/b8-7+,16-10+,19-11+,22-13+,23-17+,24-18+,25-14+ C25H34O 0 Marvin 26.1 7 2026-09-18 -CPD-21149 InChIKey CTKROHWZDNWNMY-MSWJQUEKSA-N Marvin 26.1 7 2026-09-18 -CPD-21150 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-21150 InChI InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+ C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-21150 InChIKey LQAJUQDHCUNJJY-OVWFGJEDSA-N Marvin 26.1 7 2026-09-18 -CPD-21154 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-21154 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-21154 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-18 -CPD-21155 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C22H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-21155 InChI InChI=1S/C22H26O2/c1-19(12-7-13-21(3)16-9-17-23)10-5-6-11-20(2)14-8-15-22(4)18-24/h5-18H,1-4H3/b6-5+,12-7+,14-8+,16-9+,19-10+,20-11+,21-13+,22-15+ C22H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-21155 InChIKey HADDAGQXXLLFSE-VOSMWNACSA-N Marvin 26.1 7 2026-09-18 -CPD-21156 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C15H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-21156 InChI InChI=1S/C15H18O2/c1-13(9-6-10-15(3)12-17)7-4-5-8-14(2)11-16/h4-12H,1-3H3/b5-4+,9-6+,13-7+,14-8+,15-10+ C15H18O2 0 Marvin 26.1 7 2026-09-18 -CPD-21156 InChIKey SMBNPLHCLLYLPU-LWDLGRCGSA-N Marvin 26.1 7 2026-09-18 -CPD-21157 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C17H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21157 InChI InChI=1S/C17H20O2/c1-15(8-4-5-9-17(3)14-19)10-6-11-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-11+,17-9+ C17H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21157 InChIKey KPNPQLPDRUIOIR-ANYQJBHKSA-N Marvin 26.1 7 2026-09-18 -CPD-21158 SMILE C\C(\C=C\C=C(/C)\C=C\C=O)=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21158 InChI InChI=1S/C12H14O2/c1-11(7-4-9-13)5-3-6-12(2)8-10-14/h3-10H,1-2H3/b6-3+,7-4+,11-5+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21158 InChIKey LGFFCPZQMLXZTF-UJLQCQQBSA-N Marvin 26.1 7 2026-09-18 -CPD-21159 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-21159 InChI InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+ C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-21159 InChIKey XXDVGEYVTWJVBB-KYPPLYASSA-N Marvin 26.1 7 2026-09-18 -CPD-21160 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=C(C)C2=O C20H24N5O8S -3 Marvin 26.1 7 2026-09-18 -CPD-21160 InChI InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)19(31)25(24)18(9)30)8-34-7-13(17(29)22-6-16(27)28)23-15(26)5-4-12(21)20(32)33/h12-13H,4-8,21H2,1-3H3,(H,22,29)(H,23,26)(H,27,28)(H,32,33)/p-3/t12-,13-/m0/s1 C20H24N5O8S -3 Marvin 26.1 7 2026-09-18 -CPD-21160 InChIKey KPJNKLWIESQKCG-STQMWFEESA-K Marvin 26.1 7 2026-09-18 -CPD-21161 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C17H20N3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-21161 InChI InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-3/t12-,13-/m0/s1 C17H20N3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-21161 InChIKey XYJWEQWNNKNSFU-STQMWFEESA-K Marvin 26.1 7 2026-09-18 -CPD-21162 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C17H19N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-21162 InChI InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t12-,13-/m0/s1 C17H19N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-21162 InChIKey OAWORKDPTSAMBZ-STQMWFEESA-K Marvin 26.1 7 2026-09-18 -CPD-21163 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)-c1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C23H24N3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-21163 InChI InChI=1S/C23H27N3O6S/c24-18(23(31)32)10-11-20(27)26-19(22(30)25-12-21(28)29)14-33-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19H,10-14,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/p-3/t18-,19-/m0/s1 C23H24N3O6S -3 Marvin 26.1 7 2026-09-18 -CPD-21163 InChIKey QWWOQYNQIWYAGB-OALUTQOASA-K Marvin 26.1 7 2026-09-18 -CPD-21164 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)=C(C)C2=O C18H22N4O7S -2 Marvin 26.1 7 2026-09-18 -CPD-21164 InChI InChI=1S/C18H24N4O7S/c1-8-10(3)21-13(9(2)16(25)22(21)15(8)24)7-30-6-12(18(28)29)20-14(23)5-4-11(19)17(26)27/h11-12H,4-7,19H2,1-3H3,(H,20,23)(H,26,27)(H,28,29)/p-2/t11-,12-/m0/s1 C18H22N4O7S -2 Marvin 26.1 7 2026-09-18 -CPD-21164 InChIKey GDOCADMPVSPYIX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-21165 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=O)C([O-])=O C15H18N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-21165 InChI InChI=1S/C15H20N2O5S/c16-11(14(19)20)6-7-13(18)17-12(15(21)22)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t11-,12-/m0/s1 C15H18N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-21165 InChIKey DFOHPWOFJIEXJX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-21166 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=NCC([O-])=O)=C(C)C2=O C15H19N4O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21166 InChI InChI=1S/C15H20N4O5S/c1-7-9(3)18-11(8(2)15(24)19(18)14(7)23)6-25-5-10(16)13(22)17-4-12(20)21/h10H,4-6,16H2,1-3H3,(H,17,22)(H,20,21)/p-1/t10-/m0/s1 C15H19N4O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21166 InChIKey NVOVNYVIASUGKA-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-21167 SMILE CC1=C(C)C(=O)N2N1C(CCl)=C(C)C2=O C10H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21167 InChI InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21167 InChIKey SUIPVTCEECPFIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21168 SMILE Clc1cc(Cl)nc(n1)-c1ccccc1 C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 -CPD-21168 InChI InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C10H6Cl2N2 0 Marvin 26.1 7 2026-09-18 -CPD-21168 InChIKey NRFQZTCQAYEXEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21169 SMILE [NH3+][C@@H](CSc1cc(Cl)nc(n1)-c1ccccc1)C([O-])=O C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-21169 InChI InChI=1S/C13H12ClN3O2S/c14-10-6-11(20-7-9(15)13(18)19)17-12(16-10)8-4-2-1-3-5-8/h1-6,9H,7,15H2,(H,18,19)/t9-/m0/s1 C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-21169 InChIKey LUJYEBNGNGLDOW-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-21170 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-18 -CPD-21170 InChI InChI=1S/C15H18N4O3S2/c16-11(14(22)18-7-13(20)21)8-24-15(23)19-6-9-5-17-12-4-2-1-3-10(9)12/h1-5,11,17H,6-8,16H2,(H,18,22)(H,19,23)(H,20,21)/p-2/t11-/m0/s1 C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-18 -CPD-21170 InChIKey KDRXPYYNVCSBGR-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -CPD-21171 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21171 InChI InChI=1S/C13H15N3O2S2/c14-10(12(17)18)7-20-13(19)16-6-8-5-15-11-4-2-1-3-9(8)11/h1-5,10,15H,6-7,14H2,(H,16,19)(H,17,18)/p-1/t10-/m0/s1 C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21171 InChIKey WYPFKKHHBKZRFG-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-21172 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O)C([O-])=O C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-18 -CPD-21172 InChI InChI=1S/C18H22N4O5S2/c19-12(16(24)25)5-6-15(23)22-14(17(26)27)9-29-18(28)21-8-10-7-20-13-4-2-1-3-11(10)13/h1-4,7,12,14,20H,5-6,8-9,19H2,(H,21,28)(H,22,23)(H,24,25)(H,26,27)/p-3/t12-,14-/m0/s1 C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-18 -CPD-21172 InChIKey GZOFCUCPYZIBSD-JSGCOSHPSA-K Marvin 26.1 7 2026-09-18 -CPD-21173 SMILE SC([S-])=NCc1c[nH]c2ccccc12 C10H9N2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21173 InChI InChI=1S/C10H10N2S2/c13-10(14)12-6-7-5-11-9-4-2-1-3-8(7)9/h1-5,11H,6H2,(H2,12,13,14)/p-1 C10H9N2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21173 InChIKey BRFHLEGABAOFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21174 SMILE OC[C@H]1O[C@@H](Oc2cccc3[nH]cc([NH+]=C[O-])c23)[C@H](O)[C@@H](O)[C@@H]1O C15H18N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-21174 InChI InChI=1S/C15H18N2O7/c18-5-10-12(20)13(21)14(22)15(24-10)23-9-3-1-2-7-11(9)8(4-16-7)17-6-19/h1-4,6,10,12-16,18,20-22H,5H2,(H,17,19)/t10-,12-,13+,14-,15-/m1/s1 C15H18N2O7 0 Marvin 26.1 7 2026-09-18 -CPD-21174 InChIKey BHRTYNWMRMHZNF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-18 -CPD-21175 SMILE Oc1cccc2[nH]cc([NH+]=C[O-])c12 C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21175 InChI InChI=1S/C9H8N2O2/c12-5-11-7-4-10-6-2-1-3-8(13)9(6)7/h1-5,10,13H,(H,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21175 InChIKey ZIQPYQIZHTXYQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21176 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=O)=C(C)C2=O C13H17N3O4S 0 Marvin 26.1 7 2026-09-18 -CPD-21176 InChI InChI=1S/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1 C13H17N3O4S 0 Marvin 26.1 7 2026-09-18 -CPD-21176 InChIKey NMURTHXSOSFFBJ-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-21177 SMILE CSc1cc(Cl)nc(n1)-c1ccccc1 C11H9ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-21177 InChI InChI=1S/C11H9ClN2S/c1-15-10-7-9(12)13-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3 C11H9ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-21177 InChIKey JEMFUXQHRAOPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21178 SMILE [S-]c1cc(Cl)nc([nH+]1)-c1ccccc1 C10H7ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-21178 InChI InChI=1S/C10H7ClN2S/c11-8-6-9(14)13-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,14) C10H7ClN2S 0 Marvin 26.1 7 2026-09-18 -CPD-21178 InChIKey JXMXPKLVNXOVAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21179 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=O C11H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-21179 InChI InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1 C11H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-21179 InChIKey ACNQSIOMZUBKCK-FWSONLODSA-N Marvin 26.1 7 2026-09-18 -CPD-21181 SMILE COc1cc(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21181 InChI InChI=1S/C31H46N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4,6,12,15-16,20,24-26,30,39,42-43H,5,7-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21181 InChIKey JUUQGRDBWMTHDA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-21183 SMILE C\C(C=O)=C/C=O C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-21183 InChI InChI=1S/C5H6O2/c1-5(4-7)2-3-6/h2-4H,1H3/b5-2+ C5H6O2 0 Marvin 26.1 7 2026-09-18 -CPD-21183 InChIKey USBJWIKCHJDWPF-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 -CPD-21184 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-21184 InChI InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-28,38,41H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-21184 InChIKey ABTRFGSPYXCGMR-HNNISBQLSA-N Marvin 26.1 7 2026-09-18 -CPD-21185 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C C25H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-21185 InChI InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+ 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2026-09-18 -CPD-21196 InChI InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/t2-;;/m0../s1 C4H10HgNO2S 1 Marvin 26.1 7 2026-09-18 -CPD-21196 InChIKey OMYFBIZVJYGJJA-JIZZDEOASA-N Marvin 26.1 7 2026-09-18 -CPD-21199 SMILE CCCC(C)(CCO)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C17H28N3O7S -3 Marvin 26.1 7 2026-09-18 -CPD-21199 InChI InChI=1S/C17H31N3O7S/c1-3-6-17(2,7-8-21)28-10-12(15(25)19-9-14(23)24)20-13(22)5-4-11(18)16(26)27/h11-12,21H,3-10,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t11-,12-,17?/m0/s1 C17H28N3O7S -3 Marvin 26.1 7 2026-09-18 -CPD-21199 InChIKey NJNGQWPDGNWCCL-FAGLKTCQSA-K Marvin 26.1 7 2026-09-18 -CPD-212 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-212 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-212 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-18 -CPD-21200 SMILE [NH3]~[Pt+2](~[NH3])([OH])[Cl] ClHN2OPt 2 Marvin 26.1 7 2026-09-18 -CPD-21201 SMILE [NH3+][C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O C12H14N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21201 InChI InChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/p-1/t10-/m0/s1 C12H14N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21201 InChIKey VGLAKOFUCVFYSO-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-21202 SMILE CSC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-21202 InChI InChI=1S/C6H12N2O3S/c1-12-3-4(7)6(11)8-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-21202 InChIKey IBYGDPFBVGZMRY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-21203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=O C18H28O 0 Marvin 26.1 7 2026-09-18 -CPD-21203 InChI InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+ C18H28O 0 Marvin 26.1 7 2026-09-18 -CPD-21203 InChIKey HGFAGNRYCRACAH-WWESEOGYSA-N Marvin 26.1 7 2026-09-18 -CPD-21205 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=O C22H30O 0 Marvin 26.1 7 2026-09-18 -CPD-21205 InChI InChI=1S/C22H30O/c1-19(2)11-8-13-21(4)15-10-17-22(5)16-9-14-20(3)12-6-7-18-23/h6-7,9-12,14-18H,8,13H2,1-5H3/b7-6+,14-9+,17-10-,20-12+,21-15+,22-16- C22H30O 0 Marvin 26.1 7 2026-09-18 -CPD-21205 InChIKey GIKHYDJRGRLGLM-QJFBVCMHSA-N Marvin 26.1 7 2026-09-18 -CPD-21206 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(C)=O C18H26O 0 Marvin 26.1 7 2026-09-18 -CPD-21206 InChI InChI=1S/C18H26O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h7-9,11-14H,6,10H2,1-5H3/b12-7-,14-8+,16-11+,17-13- C18H26O 0 Marvin 26.1 7 2026-09-18 -CPD-21206 InChIKey WLMRDJQKYYVAJT-RTKOAZCFSA-N Marvin 26.1 7 2026-09-18 -CPD-21209 SMILE [O-]C(=O)C(Br)Cc1ccc(cc1)[N+]([O-])=O C9H7BrNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21209 InChI InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)/p-1 C9H7BrNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21209 InChIKey UOMCKHFTGNAYBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21210 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cc1ccc(cc1)[N+]([O-])=O)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C19H20N4O10S -4 Marvin 26.1 7 2026-09-18 -CPD-21210 InChI InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/p-4/t12-,13-,14?/m0/s1 C19H20N4O10S -4 Marvin 26.1 7 2026-09-18 -CPD-21210 InChIKey TUKINTUYICBBAJ-RFHHWMCGSA-J Marvin 26.1 7 2026-09-18 -CPD-21212 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cl)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-21212 InChI InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/p-4/t5-,6-,9?/m0/s1 C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-18 -CPD-21212 InChIKey QSJWCVDVLJSMFK-NCYRLESRSA-J Marvin 26.1 7 2026-09-18 -CPD-21213 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CCC=O C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-21213 InChI InChI=1S/C27H42O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,13-15,18-19,22H,9-12,16-17,20-21H2,1-6H3/b8-7+,24-14+,25-15+,26-18+,27-19+ C27H42O 0 Marvin 26.1 7 2026-09-18 -CPD-21213 InChIKey JZRHHVHPLJFQMO-LUMJXMTQSA-N Marvin 26.1 7 2026-09-18 -CPD-21214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=O C27H40O 0 Marvin 26.1 7 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2026-09-18 -CPD-21311 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 -CPD-21312 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H38O3 0 Marvin 26.1 7 2026-09-18 -CPD-21312 InChI InChI=1S/C31H38O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,21H,8-11,14-15,20H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H38O3 0 Marvin 26.1 7 2026-09-18 -CPD-21312 InChIKey KCXDJKXJUPBWBS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-18 -CPD-21313 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C([O-])=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21313 InChI InChI=1S/C31H38O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,12-13,16-19H,8-11,14-15,20H2,1-5H3,(H,34,35)/p-1/b21-13+,22-12+,23-19+,24-16+ C31H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21313 InChIKey UYLKJIDCJOUGLL-ZGAULBRSSA-M Marvin 26.1 7 2026-09-18 -CPD-21314 SMILE 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-CPD-21319 SMILE CC(CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)C=O C31H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-21319 InChI InChI=1S/C31H44O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,21-23,25H,8-16,20H2,1-5H3/b24-19+ C31H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-21319 InChIKey ZCFFRYOWPNINFW-LYBHJNIJSA-N Marvin 26.1 7 2026-09-18 -CPD-21320 SMILE CC(CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)C([O-])=O C31H43O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21320 InChI InChI=1S/C31H44O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,17-19,21-22,24H,8-16,20H2,1-5H3,(H,34,35)/p-1/b23-19+ C31H43O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21320 InChIKey WHEVDLSYJXZTSV-FCDQGJHFSA-M Marvin 26.1 7 2026-09-18 -CPD-21322 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21322 InChI InChI=1S/C30H50O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h11,13,22,24-26,31-32H,9-10,12,14-19H2,1-8H3/b21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21322 InChIKey XXYQDXFKXSZMJO-AVCSPELISA-N Marvin 26.1 7 2026-09-18 -CPD-21323 SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21323 InChI InChI=1S/C30H48O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h10-11,13-14,22,24-26,31-32H,9,12,15-19H2,1-8H3/b14-10-,21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21323 InChIKey TTYIMJVEUGPLAQ-DNRHUSGGSA-N Marvin 26.1 7 2026-09-18 -CPD-21324 SMILE CC(=O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C19H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-21324 InChI InChI=1S/C19H32O2/c1-12(20)13-6-7-15-18(13,4)10-8-14-17(2,3)16(21)9-11-19(14,15)5/h13-16,21H,6-11H2,1-5H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-21324 InChIKey XVVLVNIOQHUWFO-USOAJAOKSA-N Marvin 26.1 7 2026-09-18 -CPD-21325 SMILE C[C@@H]1CC\C([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21325 InChI InChI=1S/C30H50O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,21,27,29,32H,8-11,13,15,17-20,22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21325 InChIKey RIZXEQIPLKUODL-SHHKXEFASA-N Marvin 26.1 7 2026-09-18 -CPD-21326 SMILE C[C@@H]1CCC([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H52O 0 Marvin 26.1 7 2026-09-18 -CPD-21326 InChI InChI=1S/C30H52O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,27,29,31H,9-12,14,16,18-22H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-18 -CPD-21326 InChIKey AARUWLXSIZJQDK-OPEBEUCHSA-N Marvin 26.1 7 2026-09-18 -CPD-21327 SMILE C[C@@H]1CC\C([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-21327 InChI InChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,27,29,31-32H,8-11,13,15,17-22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-21327 InChIKey FVJWHWQUXLNAGL-SHHKXEFASA-N Marvin 26.1 7 2026-09-18 -CPD-21330 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21330 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21330 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-18 -CPD-21331 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-18 -CPD-21331 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-18 -CPD-21331 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-18 -CPD-21332 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H54 0 Marvin 26.1 7 2026-09-18 -CPD-21332 InChI InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H54 0 Marvin 26.1 7 2026-09-18 -CPD-21332 InChIKey OORMXZNMRWBSTK-LGFJJATJSA-N Marvin 26.1 7 2026-09-18 -CPD-21333 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C=O C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21333 InChI InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,19,21-24,32H,9-18H2,1-7H3/t21?,22?,23?,24-,26-,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21333 InChIKey XORQOFPOXJLPPB-CQYSPVIFSA-N Marvin 26.1 7 2026-09-18 -CPD-21334 SMILE CN(C)c1ccc(NC(=[NH2+])C2CCCCC2)c2ccccc12 C19H26N3 1 Marvin 26.1 7 2026-09-18 -CPD-21334 InChI 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-21365 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-21365 InChIKey ZVNHTKRAGCIGNI-BGHKGWIJSA-L Marvin 26.1 7 2026-09-18 -CPD-21366 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C80H149N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-21366 InChI InChI=1S/C80H153N2O19P/c1-5-9-13-17-21-25-29-32-36-40-43-47-51-55-64(84)59-69(86)82-74-78(100-72(89)60-65(85)56-52-48-44-39-35-28-24-20-16-12-8-4)76(91)68(99-80(74)101-102(93,94)95)63-96-79-73(77(92)75(90)67(62-83)98-79)81-70(87)61-66(57-53-49-45-41-37-33-30-26-22-18-14-10-6-2)97-71(88)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3/h64-68,73-80,83-85,90-92H,5-63H2,1-4H3,(H,81,87)(H,82,86)(H2,93,94,95)/p-4/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-21366 InChIKey UKDXHWFTFBBRAD-HRSSPGROSA-J Marvin 26.1 7 2026-09-18 -CPD-21367 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC C82H153N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-21367 InChI InChI=1S/C82H157N2O19P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(86)61-71(88)84-76-80(102-74(91)62-67(87)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(93)70(101-82(76)103-104(95,96)97)65-98-81-75(79(94)77(92)69(64-85)100-81)83-72(89)63-68(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)99-73(90)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h66-70,75-82,85-87,92-94H,5-65H2,1-4H3,(H,83,89)(H,84,88)(H2,95,96,97)/p-4/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H153N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-21367 InChIKey RVQRVNIMZWZPMY-SQFYQTHXSA-J Marvin 26.1 7 2026-09-18 -CPD-21368 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-21368 InChI InChI=1S/C92H174N2O25P2/c1-7-13-19-25-31-37-43-49-55-61-73(96)67-79(98)93-85-89(116-83(102)68-74(97)62-56-50-44-38-32-26-20-14-8-2)87(104)78(115-92(85)119-121(108,109)110)72-111-91-86(94-80(99)69-75(63-57-51-45-39-33-27-21-15-9-3)112-81(100)65-59-53-47-41-35-29-23-17-11-5)90(88(77(71-95)114-91)118-120(105,106)107)117-84(103)70-76(64-58-52-46-40-34-28-22-16-10-4)113-82(101)66-60-54-48-42-36-30-24-18-12-6/h73-78,85-92,95-97,104H,7-72H2,1-6H3,(H,93,98)(H,94,99)(H2,105,106,107)(H2,108,109,110)/p-6/t73-,74-,75-,76-,77-,78-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1 C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-18 -CPD-21368 InChIKey IUWAEZUWLFWHKU-JDEZGVNFSA-H Marvin 26.1 7 2026-09-18 -CPD-21370 SMILE CCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCC C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-18 -CPD-21370 InChI InChI=1S/C90H162N2O37P2/c1-7-13-19-25-31-33-39-45-51-67(98)118-61(49-43-37-29-23-17-11-5)55-65(96)91-71-81(122-69(100)53-59(94)47-41-35-27-21-15-9-3)73(102)64(121-88(71)127-131(115,116)129-90-79(108)75(104)77(106)84(125-90)86(111)112)58-117-87-72(92-66(97)56-62(50-44-38-30-24-18-12-6)119-68(99)52-46-40-34-32-26-20-14-8-2)82(123-70(101)54-60(95)48-42-36-28-22-16-10-4)80(63(57-93)120-87)126-130(113,114)128-89-78(107)74(103)76(105)83(124-89)85(109)110/h59-64,71-84,87-90,93-95,102-108H,7-58H2,1-6H3,(H,91,96)(H,92,97)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-6/t59-,60-,61-,62-,63-,64-,71-,72-,73-,74+,75+,76-,77-,78-,79-,80-,81-,82-,83+,84+,87-,88-,89-,90-/m1/s1 C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-18 -CPD-21370 InChIKey JKMJGNBTSDOQNR-UFQVHSHHSA-H Marvin 26.1 7 2026-09-18 -CPD-21372 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -CPD-21372 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -CPD-21372 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-18 -CPD-21373 SMILE O[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 -CPD-21373 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6+ C6H7Cl5O 0 Marvin 26.1 7 2026-09-18 -CPD-21373 InChIKey DOMHZVJNLCAZSA-QWBQGLJISA-N Marvin 26.1 7 2026-09-18 -CPD-21374 SMILE O.[W+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H44N20O27P4S4W -4 Marvin 26.1 7 2026-09-18 -CPD-21374 InChI InChI=1S/2C20H24N10O13P2S2.H2O.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);1H2;/q2*-2;;+4/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H44N20O27P4S4W -4 Marvin 26.1 7 2026-09-18 -CPD-21374 InChIKey CSYUZKNFHGWZAI-HWCCSRDCSA-J Marvin 26.1 7 2026-09-18 -CPD-21376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21376 InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/t17?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21376 InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-I Marvin 26.1 7 2026-09-18 -CPD-21378 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C8H14N3O4 1 Marvin 26.1 7 2026-09-18 -CPD-21378 InChI InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1 C8H14N3O4 1 Marvin 26.1 7 2026-09-18 -CPD-21378 InChIKey NKYAAYKKNSYIIW-XVFCMESISA-O Marvin 26.1 7 2026-09-18 -CPD-21379 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -CPD-21379 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -CPD-21379 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -CPD-21380 SMILE CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -CPD-21380 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m1/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -CPD-21380 InChIKey BLJRIMJGRPQVNF-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 -CPD-21381 SMILE CCC(O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21381 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21381 InChIKey ALFQPWXBAWHVDP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21382 SMILE CC(O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21382 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21382 InChIKey HFKQINMYQUXOCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21383 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 -CPD-21383 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 -CPD-21383 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 -CPD-21384 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-18 -CPD-21384 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-18 -CPD-21384 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-18 -CPD-21385 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 -CPD-21385 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 -CPD-21385 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-18 -CPD-21386 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-18 -CPD-21386 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-18 -CPD-21386 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-18 -CPD-21388 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21388 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21388 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-18 -CPD-21389 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-21389 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-8(22)11(25)13(27)18(33-6)34-15-9(23)5(2-20)31-16(29)14(15)28/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-21389 InChIKey QNWHPAQNSLSGBO-JGSLXTDVSA-N Marvin 26.1 7 2026-09-18 -CPD-21390 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-21390 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -CPD-21390 InChIKey KJZMZIMBDAXZCX-JGSLXTDVSA-N Marvin 26.1 7 2026-09-18 -CPD-21394 SMILE CN(C)C(=O)\N=N\C(=O)N(C)C C6H12N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-21394 InChI InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+ C6H12N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-21394 InChIKey VLSDXINSOMDCBK-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 -CPD-21395 SMILE CCCC(=O)c1c(O)c(C[C@@]2(C)C(O)=C(C)C([O-])=C(C(=O)[C@H](C)CC)C2=O)c(O)c(C)c1OC C26H33O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21395 InChI InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/p-1/t12-,26+/m1/s1 C26H33O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21395 InChIKey NQGCBDWQKDAGTK-RYZVSIALSA-M Marvin 26.1 7 2026-09-18 -CPD-21396 SMILE CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O C20H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-21396 InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ C20H20O4 0 Marvin 26.1 7 2026-09-18 -CPD-21396 InChIKey DUWPGRAKHMEPCM-IZZDOVSWSA-N Marvin 26.1 7 2026-09-18 -CPD-21397 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C29H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-21397 InChI InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-21397 InChIKey FBSKJMQYURKNSU-ZLSOWSIRSA-N Marvin 26.1 7 2026-09-18 -CPD-21398 SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-214 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-214 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-214 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21400 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-21400 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-21400 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-18 -CPD-21402 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21402 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21402 InChIKey QULUVRDLMBXPHO-GJSHGOAISA-J Marvin 26.1 7 2026-09-18 -CPD-21403 SMILE C\C(CO)=C/COP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21403 InChI InChI=1S/C5H11O5P/c1-5(4-6)2-3-10-11(7,8)9/h2,6H,3-4H2,1H3,(H2,7,8,9)/p-2/b5-2+ C5H9O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21403 InChIKey BGLDNQQSMLYFSG-GORDUTHDSA-L Marvin 26.1 7 2026-09-18 -CPD-21404 SMILE C\C(CO)=C/CO C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-21404 InChI InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h2,6-7H,3-4H2,1H3/b5-2+ C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-21404 InChIKey FLXLJBCLEUWWCG-GORDUTHDSA-N Marvin 26.1 7 2026-09-18 -CPD-21405 SMILE O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@@H]2O)C([O-])=O)[C@H](O)[C@H]1O C11H17O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21405 InChI InChI=1S/C11H18O11/c12-2-1-20-11(4(14)3(2)13)22-7-5(15)8(9(17)18)21-10(19)6(7)16/h2-8,10-16,19H,1H2,(H,17,18)/p-1/t2-,3+,4-,5-,6-,7+,8+,10?,11+/m1/s1 C11H17O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21405 InChIKey KHUHHRGROFQXMG-QQLIWMRESA-M Marvin 26.1 7 2026-09-18 -CPD-21406 SMILE CC(=O)N[C@H]1[C@H](O)O[C@H](COC2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@@H]1O C14H26N2O10 1 Marvin 26.1 7 2026-09-18 -CPD-21407 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C22H39N3O15 1 Marvin 26.1 7 2026-09-18 -CPD-21409 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C36H63N5O24 2 Marvin 26.1 7 2026-09-18 -CPD-21410 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1 C7H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-21410 InChI InChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1 C7H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-21410 InChIKey KNJLRCXIQHOXIL-GRQBSOMGSA-N Marvin 26.1 7 2026-09-18 -CPD-21411 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21411 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21411 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-18 -CPD-21412 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21412 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21412 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-18 -CPD-21413 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21413 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21413 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-18 -CPD-21414 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21414 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21414 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-18 -CPD-21415 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21415 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21415 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-18 -CPD-21416 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21416 InChI InChI=1S/C30H48N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h14-16,18,23-25,29,43-44H,4-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/t16?,18-,23-,24-,25+,29-/m1/s1 C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21416 InChIKey OAGAGDFENNYUCN-VGNFRWPCSA-H Marvin 26.1 7 2026-09-18 -CPD-21417 SMILE CC(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21417 InChI InChI=1S/C30H46N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h4,7,14-16,18,23-25,29,43-44H,5-6,8-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/b7-4+/t16?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21417 InChIKey DCIFHUBNGNDJPP-ZKOLKFIGSA-H Marvin 26.1 7 2026-09-18 -CPD-21418 SMILE CC([C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21418 InChI InChI=1S/C30H48N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,17-18,23-25,29,39,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,17-,18-,23-,24-,25+,29-/m1/s1 C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21418 InChIKey CPEILUREEUDSOR-AUUABZJMSA-H Marvin 26.1 7 2026-09-18 -CPD-21419 SMILE CC(C(=O)CCC([O-])=O)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21419 InChI InChI=1S/C30H46N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,18,23-25,29,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21419 InChIKey USDDTDFKJMYKJP-JAUFDTQDSA-H Marvin 26.1 7 2026-09-18 -CPD-21420 SMILE CC(C(=O)CCC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21420 InChI InChI=1S/C28H44N7O20P3S/c1-14(15(36)4-5-18(38)39)27(43)59-9-8-30-17(37)6-7-31-25(42)22(41)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-21(54-56(44,45)46)20(40)26(53-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,20-22,26,40-41H,4-11H2,1-3H3,(H,30,37)(H,31,42)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t14?,16-,20-,21-,22+,26-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-21420 InChIKey UWOOJOPCLUWMNB-UPARZHAISA-H Marvin 26.1 7 2026-09-18 -CPD-21421 SMILE CC(CCC([O-])=O)C(=O)CCC([O-])=O C9H12O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21421 InChI InChI=1S/C9H14O5/c1-6(2-4-8(11)12)7(10)3-5-9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 C9H12O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21421 InChIKey YLFNYESJYNTRNR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21422 SMILE C[C@@H]1CC(=O)CC(C)(C)C1=O C9H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21422 InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 C9H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21422 InChIKey HVHHZSFNAYSPSA-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CPD-21423 SMILE C[C@@H]1C[C@@H](O)CC(C)(C)C1=O C9H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-21423 InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-21423 InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-18 -CPD-21424 SMILE CC(O)CC(C)(C)O C6H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21424 InChI InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 C6H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-21424 InChIKey SVTBMSDMJJWYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21425 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C18H35O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21425 InChI InChI=1S/C18H37O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2 C18H35O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21425 InChIKey MAMGRWPRCADEJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OP([O-])([O-])=O C18H33O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21426 InChI InChI=1S/C18H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h9-10H,2-8,11-17H2,1H3,(H2,20,21,22)/p-2/b10-9- C18H33O5P -2 Marvin 26.1 7 2026-09-18 -CPD-21426 InChIKey VHHMNNRGNQWMKU-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -CPD-21427 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-21427 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-21427 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-18 -CPD-21428 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21428 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21428 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-18 -CPD-21429 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-21429 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-21429 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-18 -CPD-21431 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21431 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9?/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-21431 InChIKey RACKNMPLNJKJHK-HBSVBABPSA-K Marvin 26.1 7 2026-09-18 -CPD-21432 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-21432 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-21432 InChIKey KQWWDTIPDRWKGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21433 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-21433 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11?/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-18 -CPD-21433 InChIKey GKMWYFDLBOVUPV-OCAOPBLFSA-L Marvin 26.1 7 2026-09-18 -CPD-21435 SMILE CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21435 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21435 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-18 -CPD-21436 SMILE [O-]C(=O)CCC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C15H20N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21436 InChI InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/t9?,10-,11-/m0/s1 C15H20N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21436 InChIKey RLSXUJSGKUUKFH-DVRYWGNFSA-L Marvin 26.1 7 2026-09-18 -CPD-21437 SMILE [NH3+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-21437 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-21437 InChIKey PQUPEWJRDBYFHU-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 -CPD-21438 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21438 InChI InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h19,21-24,27,31-32H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21438 InChIKey NLRBCQBDLKXHQX-OKTBDYBISA-N Marvin 26.1 7 2026-09-18 -CPD-21439 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21439 InChI InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h18-19,21-24,27,32H,3,8-17H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-21439 InChIKey JWTDVNSFHBUKTK-OKTBDYBISA-N Marvin 26.1 7 2026-09-18 -CPD-21440 SMILE N#C\C=C1/C=Nc2ccccc12 C10H6N2 0 Marvin 26.1 7 2026-09-18 -CPD-21440 InChI InChI=1S/C10H6N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-5,7H/b8-5+ C10H6N2 0 Marvin 26.1 7 2026-09-18 -CPD-21440 InChIKey POAVPLAOCHOOPK-VMPITWQZSA-N Marvin 26.1 7 2026-09-18 -CPD-21441 SMILE OC(C#N)c1c[nH]c2ccccc12 C10H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-21441 InChI InChI=1S/C10H8N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H C10H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-21441 InChIKey VGQUBGXRAQAKRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21443 SMILE C[NH2+]CCCCc1cccnc1 C10H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-21443 InChI InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3/p+1 C10H17N2 1 Marvin 26.1 7 2026-09-18 -CPD-21443 InChIKey UZEWTSSWPCYGLO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21444 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-18 -CPD-21444 InChI 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InChI=1S/C26H44O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,23-25,27,31-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,23-,24?,25-,26+/m0/s1 C26H43O10 -1 Marvin 26.1 7 2026-09-18 -CPD-21448 InChIKey JGKQAKOVZJHZTF-DLMPBFDCSA-M Marvin 26.1 7 2026-09-18 -CPD-21449 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCC\C=C\CCC([O-])=O)[C@H](O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21449 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/p-1/b6-4+,16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21449 InChIKey RJGJFSVDQPCELW-QVNNGOGKSA-M Marvin 26.1 7 2026-09-18 -CPD-21450 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21450 InChI InChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/p-1/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1 C17H27O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21450 InChIKey GETUJPIVDXUDFU-DZJUKACGSA-M Marvin 26.1 7 2026-09-18 -CPD-21452 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21452 InChI InChI=1S/C25H42O9/c1-16(18(3)26)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(27)28/h9-10,14,16,18-19,22-26,30-32H,4-8,11-13,15H2,1-3H3,(H,27,28)/p-1/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1 C25H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21452 InChIKey COOQCFXTNQYDDB-BCOZJEEWSA-M Marvin 26.1 7 2026-09-18 -CPD-21453 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21453 InChI InChI=1S/C17H28O7/c1-8(5-14(19)20)4-12-16(22)15(21)11(7-23-12)6-13-17(24-13)9(2)10(3)18/h5,9-13,15-18,21-22H,4,6-7H2,1-3H3,(H,19,20)/p-1/b8-5+/t9-,10-,11-,12-,13?,15+,16-,17?/m0/s1 C17H27O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21453 InChIKey IUBMRJVNZLQSHU-YBDOKYOQSA-M Marvin 26.1 7 2026-09-18 -CPD-21454 SMILE C[C@H](O)[C@H](C)\C=C\C=C(\C)[C@@H](O)CC([O-])=O C12H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21454 InChI InChI=1S/C12H20O4/c1-8(10(3)13)5-4-6-9(2)11(14)7-12(15)16/h4-6,8,10-11,13-14H,7H2,1-3H3,(H,15,16)/p-1/b5-4+,9-6-/t8-,10+,11+/m1/s1 C12H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21454 InChIKey PHOAMEKMPAELJD-NEPIEDEQSA-M Marvin 26.1 7 2026-09-18 -CPD-21455 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O C14H24O5 0 Marvin 26.1 7 2026-09-18 -CPD-21455 InChI InChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1 C14H24O5 0 Marvin 26.1 7 2026-09-18 -CPD-21455 InChIKey AKVNYEYIRKXNJP-JZTXUPKOSA-N Marvin 26.1 7 2026-09-18 -CPD-21456 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H](C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21456 InChI InChI=1S/C10H18O3/c1-7(9(3)11)5-4-6-8(2)10(12)13/h4-5,7-9,11H,6H2,1-3H3,(H,12,13)/p-1/b5-4+/t7-,8+,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21456 InChIKey QHHZGNNESYZNSV-HKMLNRKSSA-M Marvin 26.1 7 2026-09-18 -CPD-21457 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21457 InChI InChI=1S/C26H46O8/c1-17(14-24(31)33-12-10-8-6-5-7-9-11-23(29)30)13-22(28)25(32)26-19(3)16-21(34-26)15-18(2)20(4)27/h14,18-22,25-28,32H,5-13,15-16H2,1-4H3,(H,29,30)/p-1/b17-14+/t18-,19-,20+,21+,22+,25+,26-/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21457 InChIKey DIEFVOWNNMGAJK-UXANMXHVSA-M Marvin 26.1 7 2026-09-18 -CPD-21458 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21458 InChI InChI=1S/C24H42O8/c1-15(12-22(29)31-10-8-6-5-7-9-21(27)28)11-20(26)23(30)24-17(3)14-19(32-24)13-16(2)18(4)25/h12,16-20,23-26,30H,5-11,13-14H2,1-4H3,(H,27,28)/p-1/b15-12+/t16-,17-,18+,19+,20+,23+,24-/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21458 InChIKey LJUOAPYRUMXMBC-MTXFZFMFSA-M Marvin 26.1 7 2026-09-18 -CPD-21459 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCC([O-])=O C22H37O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21459 InChI InChI=1S/C22H38O8/c1-13(10-20(27)29-8-6-5-7-19(25)26)9-18(24)21(28)22-15(3)12-17(30-22)11-14(2)16(4)23/h10,14-18,21-24,28H,5-9,11-12H2,1-4H3,(H,25,26)/p-1/b13-10+/t14-,15-,16+,17+,18+,21+,22-/m1/s1 C22H37O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21459 InChIKey QZECZQJASGLMLW-UJFPPHLZSA-M Marvin 26.1 7 2026-09-18 -CPD-21460 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21460 InChI InChI=1S/C26H46O8/c1-18(17-24(31)34-15-10-8-6-5-7-9-14-23(29)30)16-22(28)26(33)25(32)20(3)13-11-12-19(2)21(4)27/h11-12,17,19-22,25-28,32-33H,5-10,13-16H2,1-4H3,(H,29,30)/p-1/b12-11+,18-17+/t19-,20-,21+,22+,25-,26+/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21460 InChIKey RXLFHQPFIIARMI-PNNWCEITSA-M Marvin 26.1 7 2026-09-18 -CPD-21461 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21461 InChI InChI=1S/C24H42O8/c1-16(15-22(29)32-13-8-6-5-7-12-21(27)28)14-20(26)24(31)23(30)18(3)11-9-10-17(2)19(4)25/h9-10,15,17-20,23-26,30-31H,5-8,11-14H2,1-4H3,(H,27,28)/p-1/b10-9+,16-15+/t17-,18-,19+,20+,23-,24+/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21461 InChIKey CXUZALJPVJUKFQ-DUPCXBLISA-M Marvin 26.1 7 2026-09-18 -CPD-21462 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21462 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,25-27,32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21462 InChIKey KYBYRSYYFWFXDN-VKILIQGLSA-M Marvin 26.1 7 2026-09-18 -CPD-21463 SMILE C[C@H](O)[C@H](C)C1OC1CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21463 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-18,20-21,26-27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,26?/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21463 InChIKey SMGOYHNDUBAFDK-DHBREQTESA-M Marvin 26.1 7 2026-09-18 -CPD-21464 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21464 InChI InChI=1S/C26H44O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,24-25,27,31-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,24+,25+,26-/m1/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21464 InChIKey ZJGSWHYGXRIRCO-RYAMLJPJSA-M Marvin 26.1 7 2026-09-18 -CPD-21465 SMILE C[C@H](O)[C@H](C)\C=C\CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21465 InChI InChI=1S/C26H40O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-20,22,27,31H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,22+/m1/s1 C26H39O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21465 InChIKey KZGMULHHALAKTE-XRBWLTAYSA-M Marvin 26.1 7 2026-09-18 -CPD-21466 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21466 InChI InChI=1S/C26H42O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,26-27,32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,26+/m1/s1 C26H41O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21466 InChIKey TWMBWHWFDNILHM-NDUXWHGBSA-M Marvin 26.1 7 2026-09-18 -CPD-21467 SMILE CC(C)CC(O)C([O-])=NC\C=C\C=C/C=C/C(/C)=C/C=C\C=C(\C)C(O)C\C([O-])=N\C(\C)=C/C=C/C=C/C(C)C([O-])=O C34H45N2O6 -3 Marvin 26.1 7 2026-09-18 -CPD-21467 InChI InChI=1S/C34H48N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-21,25,28,30-31,37-38H,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/p-3/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,26-18+,27-19-,29-21- C34H45N2O6 -3 Marvin 26.1 7 2026-09-18 -CPD-21467 InChIKey KDQMRYTZELJKOB-MAHROAIDSA-K Marvin 26.1 7 2026-09-18 -CPD-21468 SMILE C[C@H](O)[C@H](C)[C@H](O)C1CC2=C(O1)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC2 C26H39O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21468 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27/h13,17-18,20-21,24,27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,24-/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21468 InChIKey AXNBQBSIDMNOKL-NHYUXXIVSA-M Marvin 26.1 7 2026-09-18 -CPD-21469 SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O10 -1 Marvin 26.1 7 2026-09-18 -CPD-21469 InChI InChI=1S/C26H42O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,24-25,27,32-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,24?,25-,26+/m0/s1 C26H41O10 -1 Marvin 26.1 7 2026-09-18 -CPD-21469 InChIKey NETKPOCGEWTYQU-NLTVMMARSA-M Marvin 26.1 7 2026-09-18 -CPD-21470 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21470 InChI InChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21470 InChIKey GORQBTCDLGULNV-YOESYUKXSA-M Marvin 26.1 7 2026-09-18 -CPD-21471 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21471 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21471 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-18 -CPD-21472 SMILE C[C@H]1N=C([O-])C[C@@]2(CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 -CPD-21472 InChI InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1 C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-18 -CPD-21472 InChIKey ZHTRILQJTPJGNK-FYBAATNNSA-M Marvin 26.1 7 2026-09-18 -CPD-21473 SMILE CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-21473 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1 C35H60NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-21473 InChIKey VQWNGCSUNKJFLW-CLEPEUEQSA-M Marvin 26.1 7 2026-09-18 -CPD-21474 SMILE CC1C\C=C\C=C/C=C\CCCC(OP([O-])([O-])=O)\C(C)=C\C=C\CC(CC\C(C)=C\C=C)OC(=O)CC1=C C31H43O6P -2 Marvin 26.1 7 2026-09-18 -CPD-21474 InChI InChI=1S/C31H45O6P/c1-6-17-25(2)22-23-29-20-16-15-19-27(4)30(37-38(33,34)35)21-14-12-10-8-7-9-11-13-18-26(3)28(5)24-31(32)36-29/h6-11,13,15-17,19,26,29-30H,1,5,12,14,18,20-24H2,2-4H3,(H2,33,34,35)/p-2/b9-7-,10-8-,13-11+,16-15+,25-17+,27-19+ C31H43O6P -2 Marvin 26.1 7 2026-09-18 -CPD-21474 InChIKey ZUWUQYGHRURWCL-XUIVTPDHSA-L Marvin 26.1 7 2026-09-18 -CPD-21475 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-18 -CPD-21475 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-18 -CPD-21475 InChIKey MJQUEDHRCUIRLF-TVIXENOKSA-N Marvin 26.1 7 2026-09-18 -CPD-21476 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C45H66O16 0 Marvin 26.1 7 2026-09-18 -CPD-21476 InChI InChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1 C45H66O16 0 Marvin 26.1 7 2026-09-18 -CPD-21476 InChIKey LIPGUSBNMQRYNL-IZBIBDMISA-N Marvin 26.1 7 2026-09-18 -CPD-21477 SMILE CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)C(\C)=C\C=C\C(\C)=C\c1coc(C)n1 C35H47NO9 0 Marvin 26.1 7 2026-09-18 -CPD-21477 InChI InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 C35H47NO9 0 Marvin 26.1 7 2026-09-18 -CPD-21477 InChIKey OWPCHSCAPHNHAV-QIPOKPRISA-N Marvin 26.1 7 2026-09-18 -CPD-21478 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-21478 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27+,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-21478 InChIKey YWUNVHXKGMPHDM-AMTQNMNTSA-M Marvin 26.1 7 2026-09-18 -CPD-21479 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCC(=O)OC)C1(C)C C28H46NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21479 InChI InChI=1S/C28H47NO11/c1-15-13-28(36-8,40-17(3)16(15)2)23(32)25(33)29-26-22-21(37-14-38-26)24(35-7)27(4,5)19(39-22)12-18(30)10-9-11-20(31)34-6/h16-19,21-24,26,30,32H,1,9-14H2,2-8H3,(H,29,33)/p-1/t16-,17-,18-,19-,21+,22-,23-,24-,26+,28-/m1/s1 C28H46NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21479 InChIKey HNGPDWRIFRLACY-HRALQUFGSA-M Marvin 26.1 7 2026-09-18 -CPD-21480 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CO)C1(C)C C24H40NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21480 InChI InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/p-1/t13-,14-,15+,16-,17+,18-,19-,20-,22+,24-/m1/s1 C24H40NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21480 InChIKey IJASURGZDJYQGF-JBHOHIEMSA-M Marvin 26.1 7 2026-09-18 -CPD-21481 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21481 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21481 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-18 -CPD-21482 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21482 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21482 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-18 -CPD-21483 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-21483 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-21483 InChIKey XHMJOUIAFHJHBW-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 -CPD-21484 SMILE [NH3+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-21484 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-21484 InChIKey XHMJOUIAFHJHBW-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 -CPD-21485 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21485 InChI InChI=1S/C18H29N3O16P2/c1-7-4-21(18(28)20-16(7)27)12-3-9(24)11(34-12)6-33-38(29,30)37-39(31,32)36-17-13(19-8(2)23)15(26)14(25)10(5-22)35-17/h4,9-15,17,22,24-26H,3,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,27,28)/p-4/t9-,10+,11+,12+,13+,14-,15+,17+/m0/s1 C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21485 InChIKey VVMPTOJVQUSSOO-YKMCZTFUSA-J Marvin 26.1 7 2026-09-18 -CPD-21486 SMILE [O-]C(ON=C1CCCCC1)=NCCCCCCN=C([O-])ON=C1CCCCC1 C20H32N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21486 InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)/p-2 C20H32N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21486 InChIKey RXSVYGIGWRDVQC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21487 SMILE CCC(=O)OCC(COC(=O)CC)OC(=O)CC C12H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-21487 InChI InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 C12H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-21487 InChIKey YZWRNSARCRTXDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21488 SMILE CCCCCCCCCCCCCCCC(=O)Oc1ccc(cc1)[N+]([O-])=O C22H35NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21488 InChI InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(24)27-21-18-16-20(17-19-21)23(25)26/h16-19H,2-15H2,1H3 C22H35NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21488 InChIKey LVZSQWIWCANHPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21490 SMILE CC(C)\C=C\C([O-])=O C6H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21490 InChI InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/p-1/b4-3+ C6H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21490 InChIKey QAOXMQCWUWZZNC-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -CPD-21492 SMILE O[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21492 InChI InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)/p-1/t10-/m1/s1 C11H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21492 InChIKey XGILAAMKEQUXLS-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -CPD-21496 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21496 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21496 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-18 -CPD-21497 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21497 InChI InChI=1S/C32H43N8O17P3S/c1-32(2,27(44)30(45)35-10-9-22(41)34-11-12-61-23(42)8-7-18-13-36-20-6-4-3-5-19(18)20)15-54-60(51,52)57-59(49,50)53-14-21-26(56-58(46,47)48)25(43)31(55-21)40-17-39-24-28(33)37-16-38-29(24)40/h3-8,13,16-17,21,25-27,31,36,43-44H,9-12,14-15H2,1-2H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,37,38)(H2,46,47,48)/p-5/b8-7+/t21-,25-,26-,27+,31-/m1/s1 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21497 InChIKey LQFMEOXXQRDBPP-BTOWARJYSA-I Marvin 26.1 7 2026-09-18 -CPD-21498 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccc(O)cc1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21498 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21498 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -CPD-215 SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-215 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-215 InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-21500 SMILE [O-]C(=O)CCC1=C[N]C2=CC=CC=C12 C11H9NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-21500 InChI InChI=1S/C11H10NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,13,14)/p-1 C11H9NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-21500 InChIKey AZDKJLXWZXJHQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21501 SMILE [O-]C=[NH+]c1ccccc1C(=O)CCC([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21501 InChI InChI=1S/C11H11NO4/c13-7-12-9-4-2-1-3-8(9)10(14)5-6-11(15)16/h1-4,7H,5-6H2,(H,12,13)(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21501 InChIKey WREZIFMYXDIZJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21502 SMILE OC1(COC(=O)C1)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21502 InChI InChI=1S/C5H6O5/c6-3-1-5(9,2-10-3)4(7)8/h9H,1-2H2,(H,7,8)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21502 InChIKey VCYINFNRMDFDMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21503 SMILE OC(CC([O-])=O)(C([O-])=O)C([O-])=O C5H3O7 -3 Marvin 26.1 7 2026-09-18 -CPD-21503 InChI InChI=1S/C5H6O7/c6-2(7)1-5(12,3(8)9)4(10)11/h12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C5H3O7 -3 Marvin 26.1 7 2026-09-18 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SMILE COc1ccc2[C@H](O)[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO6 1 Marvin 26.1 7 2026-09-18 -CPD-21505 InChI InChI=1S/C21H23NO6/c1-22-7-6-11-8-15-21(28-10-27-15)19(24)16(11)17(22)18(23)12-4-5-14(25-2)20(26-3)13(12)9-22/h4-5,8,17-18,23H,6-7,9-10H2,1-3H3/p+1/t17-,18+,22?/m1/s1 C21H24NO6 1 Marvin 26.1 7 2026-09-18 -CPD-21505 InChIKey NEHFHOHLVOGDCL-HVHHGIHYSA-O Marvin 26.1 7 2026-09-18 -CPD-21506 SMILE COc1ccc2C[C@H]3c4c(O)c5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO5 1 Marvin 26.1 7 2026-09-18 -CPD-21506 InChI InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 -CPD-21506 InChIKey FJOUYKHTSXWRMH-UEDXYCIISA-O Marvin 26.1 7 2026-09-18 -CPD-21507 SMILE COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]1[NH+](C)CCc2cc3OCOc3c(O)c12 C21H22NO7 1 Marvin 26.1 7 2026-09-18 -CPD-21507 InChI InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-18 -CPD-21507 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-18 -CPD-21508 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21508 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21508 InChIKey WQTCGADWPORGNB-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -CPD-21509 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(OC)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21509 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-18(23-2)16(21)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21509 InChIKey IZAGEUPZVNIFBT-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -CPD-21510 SMILE COc1cc(C[C@@H]2[NH+](C)CCc3cc(O)c(OC)cc23)ccc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21510 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-17(22)19(24-3)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21510 InChIKey OKPOKMCPHKVCPP-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -CPD-21511 SMILE COc1cc(C[C@H]2[NH+](C)CCc3cc(O)c(OC)cc23)ccc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21511 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-17(22)19(24-3)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21511 InChIKey OKPOKMCPHKVCPP-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -CPD-21512 SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21512 InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21512 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -CPD-21514 SMILE C[NH2+]CCc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-18 -CPD-21514 InChI InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-18 -CPD-21514 InChIKey NCIKQJBVUNUXLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21515 SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21515 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21515 InChIKey ABXZOXDTHTTZJW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -CPD-21516 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)ccc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21516 InChI InChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21516 InChIKey GOIJDLAWUUTOIP-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 -CPD-21517 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21517 InChI InChI=1S/C17H19NO4/c1-22-17-3-2-10(7-16(17)21)6-13-12-9-15(20)14(19)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21517 InChIKey MGQLHNKARZOXFH-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 -CPD-21518 SMILE C[NH+]1CCc2cc(O)c(O)cc2[C@H]1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21518 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21518 InChIKey VHRSWCTVFBWHKE-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 -CPD-21519 SMILE CN=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@H](CC(C)C)[C@H](CSc1cccs1)C([O-])=NO C23H28N3O4S2 -3 Marvin 26.1 7 2026-09-18 -CPD-21519 InChI 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C161H278N2O88P4 -12 Marvin 26.1 7 2026-09-18 -CPD-21538 InChIKey XKOAJWOQMQEUBJ-HOSTZJNVSA-B Marvin 26.1 7 2026-09-18 -CPD-21539 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21539 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21539 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-18 -CPD-21540 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1 C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-21540 InChI InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-21540 InChIKey DBRXOUCRJQVYJQ-CKNDUULBSA-N Marvin 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InChI=1S/C18H33O19P/c19-1-2-3(20)4(21)14(31)18(34-2)35-16-12(29)8(25)9(26)13(30)17(16)37-38(32,33)36-15-10(27)6(23)5(22)7(24)11(15)28/h2-31H,1H2,(H,32,33)/p-1/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13+,14+,15-,16+,17-,18-/m1/s1 C18H32O19P -1 Marvin 26.1 7 2026-09-18 -CPD-21543 InChIKey RQXSBVMUGIVOOA-SROYCTHLSA-M Marvin 26.1 7 2026-09-18 -CPD-21544 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 -CPD-21544 InChI InChI=1S/C24H43O24P/c25-1-3-5(27)7(29)18(40)23(43-3)46-22-13(35)6(28)4(2-26)44-24(22)45-20-16(38)11(33)12(34)17(39)21(20)48-49(41,42)47-19-14(36)9(31)8(30)10(32)15(19)37/h3-40H,1-2H2,(H,41,42)/p-1/t3-,4-,5-,6-,7+,8-,9-,10+,11-,12-,13+,14-,15-,16+,17+,18+,19-,20+,21-,22+,23-,24-/m1/s1 C24H42O24P -1 Marvin 26.1 7 2026-09-18 -CPD-21544 InChIKey PMUCECFZOHGHSS-PHIWOPILSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21547 InChIKey DSOCELULQRKOMA-OQTQPSEISA-O Marvin 26.1 7 2026-09-18 -CPD-21548 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C23H28N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-21548 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1 C23H28N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-21548 InChIKey ZNCUMLJVNWXVLT-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 -CPD-21549 SMILE CCC1=C[NH+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)C1=C(CC2)c2ccccc2N1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21549 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,19,24H,4,9-12,14H2,1-3H3/p+1/t19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21549 InChIKey OTBAOEPNAGWHCY-CVDCTZTESA-O Marvin 26.1 7 2026-09-18 -CPD-21550 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21550 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21550 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-18 -CPD-21551 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21551 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21551 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-18 -CPD-21552 SMILE 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InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21554 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-18 -CPD-21555 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21555 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21555 InChIKey RGXKJLTVROJBKZ-LZNZQLKFSA-N Marvin 26.1 7 2026-09-18 -CPD-21556 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C/C C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21556 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21556 InChIKey RGXKJLTVROJBKZ-GUDANERBSA-N Marvin 26.1 7 2026-09-18 -CPD-21558 SMILE COC(=O)[C@@]1(C=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21558 InChI InChI=1S/C21H24N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,13,17,22H,8-12H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21558 InChIKey CDAXKECXRUNDCS-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 -CPD-21559 SMILE COC(=O)[C@@]1(C=O)[C@H]2CC=[N+](C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21559 InChI InChI=1S/C21H23N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,11,13,17,22H,8-10,12H2,1-2H3/q+1/b14-3-/t17-,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21559 InChIKey QWXYZCJEXYQNEI-OSZHWHEXSA-N Marvin 26.1 7 2026-09-18 -CPD-21561 SMILE COC(=O)[C@@]1(C=O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21561 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,12,15,17H,8-11H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21561 InChIKey OBUYIUIFFBCOOV-OQTQPSEISA-O Marvin 26.1 7 2026-09-18 -CPD-21562 SMILE COC(=O)[C@@]1(C(O)O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21562 InChI InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/p+1/b12-3-/t14-,16-,20+,21-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-18 -CPD-21562 InChIKey TZLHPXHOPLCTTE-KSPARTEWSA-O Marvin 26.1 7 2026-09-18 -CPD-21565 SMILE CC[C@@H]1[C@H]2[NH+]3CC[C@@]22C(Nc4ccccc24)=C(C1CC3)C(=O)OC C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21565 InChI InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/p+1/t12-,13?,18+,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21565 InChIKey RLAKWLFUMAABBE-BMWAJPDPSA-O Marvin 26.1 7 2026-09-18 -CPD-21566 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21566 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21566 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-18 -CPD-21567 SMILE COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21567 InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21567 InChIKey BLGXFZZNTVWLAY-SCYLSFHTSA-O Marvin 26.1 7 2026-09-18 -CPD-21568 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21568 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-21568 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-18 -CPD-21569 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4[NH+](C)c5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C21H30N2O2 2 Marvin 26.1 7 2026-09-18 -CPD-21569 InChI InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/p+1/t11-,12+,15-,16-,17?,18-,19+,20+,21?,23?/m0/s1 C21H30N2O2 2 Marvin 26.1 7 2026-09-18 -CPD-21569 InChIKey NCFABVDNFAPWSM-MCFROGRCSA-O Marvin 26.1 7 2026-09-18 -CPD-21570 SMILE CC[C@@]12CC(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21570 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21570 InChIKey KLPWBLUBMBDQRI-VHHRJSTASA-O Marvin 26.1 7 2026-09-18 -CPD-21571 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21571 InChI InChI=1S/C20H27N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21-17)9-15(16(11)18(20)23)22(14,2)19(10)24/h4-7,10-11,14-19,21,23-24H,3,8-9H2,1-2H3/q+1/t10-,11+,14-,15-,16?,17-,18+,19+,20?,22?/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21571 InChIKey JZAZLBSWQUUXFV-VHXHRMHRSA-N Marvin 26.1 7 2026-09-18 -CPD-21572 SMILE C\C=C1\[C@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21572 InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20+,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21572 InChIKey BERYBAUEDCRDKM-XRBNASABSA-N Marvin 26.1 7 2026-09-18 -CPD-21573 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21573 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-17,19-20,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,19+,20+,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-21573 InChIKey HQZUCSQUBHQEDH-BNQGZTJBSA-N Marvin 26.1 7 2026-09-18 -CPD-21574 SMILE CCC[N@@+]12[C@H]3CC45[C@H](O)C3[C@H](C[C@H]1[C@@H]4[NH+](C)c1ccccc51)[C@H](CC)[C@H]2O C23H34N2O2 2 Marvin 26.1 7 2026-09-18 -CPD-21574 InChI InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/p+1/t13-,14+,17-,18-,19?,20-,21+,22+,23?,25-/m0/s1 C23H34N2O2 2 Marvin 26.1 7 2026-09-18 -CPD-21574 InChIKey UAUHEPXILIZYCU-MIWLUFHASA-O Marvin 26.1 7 2026-09-18 -CPD-21576 SMILE CCC1=C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@](C2)([C+]1C=C2C(=CC1=[O+]C)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C(=O)OC C46H57N4O8 3 Marvin 26.1 7 2026-09-18 -CPD-21576 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/q+2/p+1/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H57N4O8 3 Marvin 26.1 7 2026-09-18 -CPD-21576 InChIKey PVLUNCFMFFOPIJ-DOVUUNBWSA-O Marvin 26.1 7 2026-09-18 -CPD-21577 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 -CPD-21577 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-18 -CPD-21577 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-18 -CPD-21578 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 -CPD-21578 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-18 -CPD-21578 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-18 -CPD-21579 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21579 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21579 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-18 -CPD-21580 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28N2O16 -2 Marvin 26.1 7 2026-09-18 -CPD-21580 InChI InChI=1S/C26H30N2O16/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41)/p-2/t12-,13-,16+,19+,20-,21+,22-/m0/s1 C26H28N2O16 -2 Marvin 26.1 7 2026-09-18 -CPD-21580 InChIKey RBHVQKAOTZBBEL-ASOINDLVSA-L Marvin 26.1 7 2026-09-18 -CPD-21581 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 -CPD-21581 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-18 -CPD-21581 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-18 -CPD-21582 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-21582 InChI 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InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-18 -CPD-21610 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-18 -CPD-21611 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 -CPD-21611 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-18 -CPD-21611 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-18 -CPD-21612 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 -CPD-21612 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12+;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-18 -CPD-21612 InChIKey BAYYDYBPOKJHII-ZVWHLABXSA-L Marvin 26.1 7 2026-09-18 -CPD-21613 SMILE COc1cc2C=CC(=O)Oc2c(O)c1O C10H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-21613 InChI InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 C10H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-21613 InChIKey HAVWRBANWNTOJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21614 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-18 -CPD-21614 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-18 -CPD-21614 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21615 SMILE COC1=C([O-])C(=O)C2=C(C=CC(=O)O2)C1=O C10H5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21615 InChI InChI=1S/C10H6O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,14H,1H3/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21615 InChIKey BPTIBZRRAXNWLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21617 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21617 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-21617 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD-21618 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD-21618 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD-21618 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -CPD-21619 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21619 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-21619 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-18 -CPD-21620 SMILE COc1ccc(cc1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC=C(C)C)c2O1 C33H40O15 0 Marvin 26.1 7 2026-09-18 -CPD-21620 InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-18 -CPD-21620 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-18 -CPD-21621 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H17O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21621 InChI InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21621 InChIKey PZZRDJXEMZMZFD-BWYUNELBSA-M Marvin 26.1 7 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Marvin 26.1 7 2026-09-18 -CPD-21624 InChI InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 -CPD-21624 InChIKey ISQRJFLLIDGZEP-CMWLGVBASA-M Marvin 26.1 7 2026-09-18 -CPD-21625 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-21625 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-21625 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-18 -CPD-21626 SMILE COc1c([O-])c2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H21O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21626 InChI 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InChI=1S/C10H17N3O4/c11-6(10(16)17)3-4-8(14)13-7-2-1-5-12-9(7)15/h6-7H,1-5,11H2,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H15N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21647 InChIKey SPTKYZKJYSXTNP-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-21648 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-21648 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-21648 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21649 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21649 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21649 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21650 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-21650 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-18 -CPD-21650 InChIKey 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-CPD-21655 SMILE OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H15NO8 0 Marvin 26.1 7 2026-09-18 -CPD-21655 InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 C12H15NO8 0 Marvin 26.1 7 2026-09-18 -CPD-21655 InChIKey KUWPCJHYPSUOFW-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 -CPD-21656 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-21656 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-21656 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-18 -CPD-21657 SMILE CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-21657 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12-,19-11+,20-14+ C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-21657 InChIKey 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InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-21660 InChIKey UICVRWIQUTTXLD-LMMKCTJWSA-N Marvin 26.1 7 2026-09-18 -CPD-21662 SMILE C\C1=C/C[C@H]2[C@@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21662 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14-/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21662 InChIKey BBMLTTOFEBDQIR-BQULMBIYSA-N Marvin 26.1 7 2026-09-18 -CPD-21663 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21663 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21663 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-18 -CPD-21664 SMILE C\C1=C/CC\C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21664 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-21664 InChIKey HRYLQFBHBWLLLL-NNHLIDDTSA-N Marvin 26.1 7 2026-09-18 -CPD-21665 SMILE C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21665 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21665 InChIKey RSVUVHWOGWOXAY-IAJVGIPZSA-M Marvin 26.1 7 2026-09-18 -CPD-21666 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21666 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21666 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-18 -CPD-21667 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-21667 InChI InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-21667 InChIKey PDEJECFRCJOMEN-OURLZOILSA-N Marvin 26.1 7 2026-09-18 -CPD-21670 SMILE OC[C@H]1O[C@@H](OC(=O)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-21670 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-2-1-3-7(15)4-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-18 -CPD-21670 InChIKey PCQXEPONZOMDLQ-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -CPD-21671 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 -CPD-21671 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 -CPD-21671 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 -CPD-21672 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-18 -CPD-21672 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-18 -CPD-21672 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-18 -CPD-21673 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-18 -CPD-21673 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-18 -CPD-21673 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-18 -CPD-21674 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-18 -CPD-21674 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-18 -CPD-21674 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-18 -CPD-21675 SMILE c1ccc2cc3ccccc3cc2c1 C14H10 0 Marvin 26.1 7 2026-09-18 -CPD-21675 InChI InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H C14H10 0 Marvin 26.1 7 2026-09-18 -CPD-21675 InChIKey MWPLVEDNUUSJAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21676 SMILE Oc1cccc2C(=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C15H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21676 InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/p-1 C15H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-21676 InChIKey FCDLCPWAQCPTKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21677 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-21677 InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 C15H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-21677 InChIKey YDQWDHRMZQUTBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21678 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-18 -CPD-21678 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-18 -CPD-21678 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21679 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-18 -CPD-21679 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-18 -CPD-21679 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21680 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21680 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21680 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21681 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21681 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-18 -CPD-21681 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21682 SMILE COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O C17H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-21682 InChI InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-21682 InChIKey RNXZPKOEJUFJON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21683 SMILE COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(OC)c1OC C19H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-21683 InChI InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 C19H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-21683 InChIKey ZMDXTRSTKHTSCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21685 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-21685 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-21685 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-18 -CPD-21686 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-21686 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-21686 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 -CPD-21687 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21687 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21687 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21688 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21688 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21688 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21689 SMILE [O-]C(=O)CC([O-])=NC([O-])=O C4H2NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-21689 InChI InChI=1S/C4H5NO5/c6-2(1-3(7)8)5-4(9)10/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-21689 InChIKey APFICGNCZDQSFS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-21690 SMILE [O-]C(=N)N=C([O-])N[N+]([O-])=O C2H2N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21690 InChI InChI=1S/C2H4N4O4/c3-1(7)4-2(8)5-6(9)10/h(H4,3,4,5,7,8)/p-2 C2H2N4O4 -2 Marvin 26.1 7 2026-09-18 -CPD-21690 InChIKey PDMSYILLGCPHSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21691 SMILE [O-]C(=O)N=C([O-])N[N+]([O-])=O C2HN3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21691 InChI InChI=1S/C2H3N3O5/c6-1(3-2(7)8)4-5(9)10/h(H,7,8)(H2,3,4,6)/p-2 C2HN3O5 -2 Marvin 26.1 7 2026-09-18 -CPD-21691 InChIKey UPLPXRCZPGNTBL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21692 SMILE CCc1ccc(C)c2ccc(C)c2c1 C14H16 0 Marvin 26.1 7 2026-09-18 -CPD-21692 InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 C14H16 0 Marvin 26.1 7 2026-09-18 -CPD-21692 InChIKey GXGJIOMUZAGVEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21693 SMILE [O-]C=NC([O-])=N C2H2N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-21693 InChI InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)/p-2 C2H2N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-21693 InChIKey JOWMUPQBELRFRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21694 SMILE CC([O-])=NC([O-])=N C3H4N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-21694 InChI InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-21694 InChIKey GKRZNOGGALENQJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21696 SMILE CCSCC C4H10S 0 Marvin 26.1 7 2026-09-18 -CPD-21696 InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C4H10S 0 Marvin 26.1 7 2026-09-18 -CPD-21696 InChIKey LJSQFQKUNVCTIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21697 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 -CPD-21697 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29+/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 -CPD-21697 InChIKey BSBSCJRAEMDCHC-CWFDHOKRSA-N Marvin 26.1 7 2026-09-18 -CPD-21699 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21699 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23+/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21699 InChIKey AVMSKCRHMKXYOO-QZYXJVABSA-N Marvin 26.1 7 2026-09-18 -CPD-217 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-217 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-217 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 -CPD-21702 SMILE OCCC1OCCC(O)O1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-21702 InChI InChI=1S/C6H12O4/c7-3-1-6-9-4-2-5(8)10-6/h5-8H,1-4H2 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-21702 InChIKey CMFSVRNUSJXFLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21703 SMILE OCCC(O)O C3H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-21703 InChI InChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-21703 InChIKey CSIGAEASXSGNKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21707 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -CPD-21707 InChI InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/p+1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -CPD-21707 InChIKey IGBBBLSQXFDCHI-MIDKXNQYSA-O Marvin 26.1 7 2026-09-18 -CPD-21708 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -CPD-21708 InChI InChI=1S/C12H25N2O10P/c13-6(11(17)18)3-1-2-4-14-8-10(16)9(15)7(24-12(8)19)5-23-25(20,21)22/h6-10,12,14-16,19H,1-5,13H2,(H,17,18)(H2,20,21,22)/p-1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -CPD-21708 InChIKey DQGDKBLWLUQUMV-MIDKXNQYSA-M Marvin 26.1 7 2026-09-18 -CPD-21711 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C(=O)OP([O-])([O-])=O C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 -CPD-21711 InChI InChI=1S/C94H157N8O29P3/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-11/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-18 -CPD-21711 InChIKey YVDOHCYUJLXIMH-OVTFQNCVSA-C Marvin 26.1 7 2026-09-18 -CPD-21717 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD-21717 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD-21717 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21718 SMILE CCC(=O)N(C1CC[NH+](CCc2ccccc2)CC1)c1ccccc1 C22H29N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21718 InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1 C22H29N2O 1 Marvin 26.1 7 2026-09-18 -CPD-21718 InChIKey PJMPHNIQZUBGLI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21719 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-18 -CPD-21719 InChI 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C6H4NO7S -1 Marvin 26.1 7 2026-09-18 -CPD-21754 InChIKey XMCCOOONGGUOLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21756 SMILE C[NH+]1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21756 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21756 InChIKey VHRSWCTVFBWHKE-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -CPD-21757 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21757 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21757 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21758 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21758 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21758 InChIKey ABXZOXDTHTTZJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21759 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21759 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21759 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21760 SMILE C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1 C19H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21760 InChI InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 C19H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21760 InChIKey XYHOBCMEDLZUMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21761 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21761 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21761 InChIKey UWEHVAXMSWXKRW-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -CPD-21762 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1OC C20H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21762 InChI InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21762 InChIKey FPJQGFLUORYYPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21763 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1O C19H16NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21763 InChI InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 C19H16NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21763 InChIKey BNXZOIDSAUKXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21764 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21764 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21764 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21765 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21765 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21765 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21766 SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21766 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-18 -CPD-21766 InChIKey RHMGJTZOFARRHB-CYBMUJFWSA-O Marvin 26.1 7 2026-09-18 -CPD-21767 SMILE COc1cc2[C@H](Cc3ccc(O)cc3)[NH2+]CCc2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21767 InChI InChI=1S/C17H19NO3/c1-21-17-10-14-12(9-16(17)20)6-7-18-15(14)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21767 InChIKey HDQFMSLXNCGZDJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -CPD-21768 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21768 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21768 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-18 -CPD-21769 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21769 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-18 -CPD-21769 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-18 -CPD-21770 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-21770 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-21770 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-18 -CPD-21771 SMILE CCCCOS([O-])(=O)=O C4H9O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21771 InChI InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1 C4H9O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21771 InChIKey ZTHQBROSBNNGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21772 SMILE CCCCC(CC)C=O C8H16O 0 Marvin 26.1 7 2026-09-18 -CPD-21772 InChI InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-18 -CPD-21772 InChIKey LGYNIFWIKSEESD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21773 SMILE CCCCCOS([O-])(=O)=O C5H11O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21773 InChI InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1 C5H11O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21773 InChIKey ZIRHAFGGEBQZKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21775 SMILE CCCCCCCOS([O-])(=O)=O C7H15O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21775 InChI InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1 C7H15O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21775 InChIKey MIHVYISIUZTFER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21776 SMILE CCCCCCCCCOS([O-])(=O)=O C9H19O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21776 InChI InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)/p-1 C9H19O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21776 InChIKey KETHQOOVMIVLCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21777 SMILE C[Se]CC[C@@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD-21777 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD-21777 InChIKey RJFAYQIBOAGBLC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-21778 SMILE COC(=O)CCCCCC(=O)OC C9H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-21778 InChI InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3 C9H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-21778 InChIKey SHWINQXIGSEZAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21779 SMILE N=C=N CH2N2 0 Marvin 26.1 7 2026-09-18 -CPD-21779 InChI InChI=1S/CH2N2/c2-1-3/h2-3H CH2N2 0 Marvin 26.1 7 2026-09-18 -CPD-21779 InChIKey VPKDCDLSJZCGKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21781 SMILE Nc1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21781 InChI InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/p-1/t8-,9-/m1/s1 C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21781 InChIKey BFLNGKUCFYKCFZ-RKDXNWHRSA-M Marvin 26.1 7 2026-09-18 -CPD-21782 SMILE [NH3+][C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-21782 InChI InChI=1S/C10H11NO5/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5,11H2,(H,13,14)(H,15,16)/p-1/t6-,10+ C10H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-21782 InChIKey OJJQTAMHYLSXHT-XGAOUMNUSA-M Marvin 26.1 7 2026-09-18 -CPD-21783 SMILE Nc1ccc(CC(=O)C([O-])=O)cc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21783 InChI InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21783 InChIKey HWDZIRSKXFAMFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PS 1 Marvin 26.1 7 2026-09-18 -CPD-21786 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PS 1 Marvin 26.1 7 2026-09-18 -CPD-21788 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(Cl)Cl C16H26Cl2N3O9PS 0 Marvin 26.1 7 2026-09-18 -CPD-21790 SMILE CN(C)c1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21790 InChI InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-21790 InChIKey USEYFCOAPFGKLX-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -CPD-21791 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21791 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3/t26-,31-,32+,33+,34+,36+,37+/m1/s1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21791 InChIKey YGXCETJZBDTKRY-DZCVGBHJSA-K Marvin 26.1 7 2026-09-18 -CPD-21794 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCC[*]C(=O)[C@@H]([NH3+])[C@H](O)c1ccc(NO)cc1 C23H37N5O11P 1 Marvin 26.1 7 2026-09-18 -CPD-21795 SMILE Nc1ccc(cc1)[C@@H](O)[C@H]([NH3+])CO C9H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21795 InChI InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1 C9H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21795 InChIKey HOSHJSFGXZIFCZ-RKDXNWHRSA-O Marvin 26.1 7 2026-09-18 -CPD-21797 SMILE CCC([O-])=N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O C12H15N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21797 InChI InChI=1S/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/p-1/t10-,12-/m1/s1 C12H15N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21797 InChIKey LJMULVALRTTYIT-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-18 -CPD-21798 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -CPD-21799 SMILE CC(C(=O)CC\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H49N4O13PS 0 Marvin 26.1 7 2026-09-18 -CPD-218 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-218 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-218 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-21800 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21800 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21800 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-18 -CPD-21801 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21801 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21801 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-18 -CPD-21802 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C27H45O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21802 InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H45O4S -1 Marvin 26.1 7 2026-09-18 -CPD-21802 InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-M Marvin 26.1 7 2026-09-18 -CPD-21803 SMILE COC1=C(C)C(=O)OC(=C1)C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21803 InChI InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+ C19H19NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21803 InChIKey INCHGEJHIFBBOR-DSEBWEOJSA-N Marvin 26.1 7 2026-09-18 -CPD-21805 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C/c1ccc(cc1)[N+]([O-])=O C22H23NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21805 InChI InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9-,17-10-/t19-/m1/s1 C22H23NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21805 InChIKey GQKXCBCSVYJUMI-WTEJLRIGSA-N Marvin 26.1 7 2026-09-18 -CPD-21806 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21806 InChI InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1 C28H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21806 InChIKey IZICQJAGBLBAMJ-QDYRYYKCSA-N Marvin 26.1 7 2026-09-18 -CPD-21807 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H25NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21807 InChI InChI=1S/C22H25NO6/c1-13(11-17-6-8-18(9-7-17)23(26)27)10-14(2)12-19(24)21-15(3)20(25)16(4)22(28-5)29-21/h6-11,19,24H,12H2,1-5H3/b13-11+,14-10+/t19-/m1/s1 C22H25NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21807 InChIKey ROROIGVKZSMGBC-ITYHFVEESA-N Marvin 26.1 7 2026-09-18 -CPD-21808 SMILE COC1=C(C)C(=O)C(C)=C(O1)\C=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21808 InChI InChI=1S/C22H23NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h6-13H,1-5H3/b11-6+,14-12+,15-13+ C22H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21808 InChIKey YUMXMFAGOLAFEO-XLVOUAESSA-N Marvin 26.1 7 2026-09-18 -CPD-21809 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21809 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21809 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-18 -CPD-2181 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-2181 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-2181 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-18 -CPD-21810 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21810 InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-18 -CPD-21810 InChIKey HIAJCGFYHIANNA-QIZZZRFXSA-M Marvin 26.1 7 2026-09-18 -CPD-21811 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C28H47O6S -1 Marvin 26.1 7 2026-09-18 -CPD-21811 InChI InChI=1S/C28H48O6S/c1-16(2)17(3)13-25(29)18(4)21-7-8-22-20-15-26(30)24-14-19(34-35(31,32)33)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29H,7-15H2,1-6H3,(H,31,32,33)/p-1/t17-,18-,19-,20-,21+,22-,23-,24+,25-,27+,28+/m0/s1 C28H47O6S -1 Marvin 26.1 7 2026-09-18 -CPD-21811 InChIKey PJFLQYKMDCABGN-FWIQQJMXSA-M Marvin 26.1 7 2026-09-18 -CPD-21812 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21812 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21812 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-18 -CPD-21813 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21813 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/p-1/t14-,15-,16-,17-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 -CPD-21813 InChIKey WAQBISPOEAOCOG-DYKIIFRCSA-M Marvin 26.1 7 2026-09-18 -CPD-21814 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21814 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21814 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-18 -CPD-21815 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21815 InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21815 InChIKey NAACPBBQTFFYQB-LJAITQKLSA-N Marvin 26.1 7 2026-09-18 -CPD-21816 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-21816 InChI InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H74O2 0 Marvin 26.1 7 2026-09-18 -CPD-21816 InChIKey GOHHVMNZYOLIPQ-AEYUOTALSA-N Marvin 26.1 7 2026-09-18 -CPD-21817 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H84O2 0 Marvin 26.1 7 2026-09-18 -CPD-21817 InChI InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H84O2 0 Marvin 26.1 7 2026-09-18 -CPD-21817 InChIKey YSGVSTJGBYXXIM-GFMQGYSGSA-N Marvin 26.1 7 2026-09-18 -CPD-21818 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C51H90O2 0 Marvin 26.1 7 2026-09-18 -CPD-21818 InChI InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1 C51H90O2 0 Marvin 26.1 7 2026-09-18 -CPD-21818 InChIKey PUKCXSHDVCMMAN-FYGHJIOESA-N Marvin 26.1 7 2026-09-18 -CPD-21819 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-21819 InChI InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-21819 InChIKey SQHUGNAFKZZXOT-QXAJUEOOSA-N Marvin 26.1 7 2026-09-18 -CPD-2182 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-2182 InChI InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-2182 InChIKey FVXDQWZBHIXIEJ-LNDKUQBDSA-N Marvin 26.1 7 2026-09-18 -CPD-21820 SMILE CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C33H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-21820 InChI InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 C33H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-21820 InChIKey FPBODWXATDKICU-FLFWOSPYSA-N Marvin 26.1 7 2026-09-18 -CPD-21821 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21821 InChI InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-21821 InChIKey CCORPVHYPHHRKB-NXUCFJMCSA-N Marvin 26.1 7 2026-09-18 -CPD-21822 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-21822 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-21822 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-18 -CPD-21823 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21823 InChI InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21823 InChIKey VOEVEGPMRIYYKC-HNJOWPRISA-N Marvin 26.1 7 2026-09-18 -CPD-21824 SMILE CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C32H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-21824 InChI InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1 C32H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-21824 InChIKey RWTQCZGAMKTBRV-PTHRTHQKSA-N Marvin 26.1 7 2026-09-18 -CPD-21825 SMILE CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C31H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-21825 InChI InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-21825 InChIKey CKDZWMVGDHGMFR-GTPODGLVSA-N Marvin 26.1 7 2026-09-18 -CPD-21826 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C37H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-21826 InChI InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1 C37H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-21826 InChIKey LJGMGXXCKVFFIS-IATSNXCDSA-N Marvin 26.1 7 2026-09-18 -CPD-21827 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21827 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-21827 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -CPD-21828 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21828 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21828 InChIKey ZLXWEKYVHIYDIY-HCUKIJCOSA-I Marvin 26.1 7 2026-09-18 -CPD-2183 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H76O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2183 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2183 InChIKey GTCKEWVHTGGUSN-HGWHEPCSSA-M Marvin 26.1 7 2026-09-18 -CPD-21830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21830 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-18 -CPD-21830 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-18 -CPD-21831 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C57H110O6 0 Marvin 26.1 7 2026-09-18 -CPD-21831 InChI InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 C57H110O6 0 Marvin 26.1 7 2026-09-18 -CPD-21831 InChIKey DCXXMTOCNZCJGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21833 SMILE C\C(CC\C(O)=C(/C)\C(\O)=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C41H57N4O13PS 0 Marvin 26.1 7 2026-09-18 -CPD-21834 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PS 0 Marvin 26.1 7 2026-09-18 -CPD-21835 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21835 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21835 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-18 -CPD-21836 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21836 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21836 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-18 -CPD-21837 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21837 InChI InChI=1S/C28H33NO6/c1-17(13-19(3)15-23-8-10-24(11-9-23)29(32)33)12-18(2)14-20(4)16-25(30)27-21(5)26(31)22(6)28(34-7)35-27/h8-15,25,30H,16H2,1-7H3/b17-13+,18-12+,19-15+,20-14+/t25-/m1/s1 C28H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21837 InChIKey DKZYQJCEGFWXFH-HVDDNSJDSA-N Marvin 26.1 7 2026-09-18 -CPD-21838 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21838 InChI InChI=1S/C19H19NO6/c1-11-17(21)12(2)19(24-3)26-18(11)16-9-14(10-25-16)8-13-4-6-15(7-5-13)20(22)23/h4-8,16H,9-10H2,1-3H3/b14-8-/t16-/m1/s1 C19H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21838 InChIKey XENAWSJFNWCPOG-WPMUKRGUSA-N Marvin 26.1 7 2026-09-18 -CPD-21839 SMILE Cc1cc(C)cc(C)c1 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD-21839 InChI InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD-21839 InChIKey AUHZEENZYGFFBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-2184 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2184 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b18-17-,30-28+/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2184 InChIKey RKUHYANOZYJDLK-VZRSDKANSA-M Marvin 26.1 7 2026-09-18 -CPD-21840 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21840 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-21840 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CPD-21841 SMILE C[n+]1c2ccccc2nc2ccccc12 C13H11N2 1 Marvin 26.1 7 2026-09-18 -CPD-21841 InChI InChI=1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1 C13H11N2 1 Marvin 26.1 7 2026-09-18 -CPD-21841 InChIKey KBZALDXXIMXRBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21842 SMILE COc1ccc(cc1)C(=O)O\C(C#Cc1ccccc1)=C(\[I]1OC(c2ccccc12)(C(F)(F)F)C(F)(F)F)c1ccccc1 C33H21F6IO4 0 Marvin 26.1 7 2026-09-18 -CPD-21842 InChI InChI=1S/C33H21F6IO4/c1-42-25-19-17-24(18-20-25)30(41)43-28(21-16-22-10-4-2-5-11-22)29(23-12-6-3-7-13-23)40-27-15-9-8-14-26(27)31(44-40,32(34,35)36)33(37,38)39/h2-15,17-20H,1H3/b29-28+ C33H21F6IO4 0 Marvin 26.1 7 2026-09-18 -CPD-21842 InChIKey BVBCVQJZGBTRKO-ZQHSETAFSA-N Marvin 26.1 7 2026-09-18 -CPD-21843 SMILE FC(F)(F)S(=O)(=O)[N-]P1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NP1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NS(=O)(=O)C(F)(F)F C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21843 InChI InChI=1S/C82H52F6N3O8P2S2/c83-81(84,85)102(92,93)90-100(96-77-69(61-37-33-49-17-1-5-21-53(49)41-61)45-57-25-9-13-29-65(57)73(77)74-66-30-14-10-26-58(66)46-70(78(74)97-100)62-38-34-50-18-2-6-22-54(50)42-62)89-101(91-103(94,95)82(86,87)88)98-79-71(63-39-35-51-19-3-7-23-55(51)43-63)47-59-27-11-15-31-67(59)75(79)76-68-32-16-12-28-60(68)48-72(80(76)99-101)64-40-36-52-20-4-8-24-56(52)44-64/h1-48,57,59,77,79H/q-1 C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-21843 InChIKey JXNPWZYJWLHHFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21844 SMILE CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(CO)C6CCC45C)C2C1OC3=O C30H48O4 0 Marvin 26.1 7 2026-09-18 -CPD-21844 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30-16-14-28(5)18(22(30)23(25)34-24(30)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h18-23,31-32H,7-17H2,1-6H3 C30H48O4 0 Marvin 26.1 7 2026-09-18 -CPD-21844 InChIKey LOUWRHRHUWZUSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21845 SMILE CCC\C=C\CC1CC2\C=C\C(\C)=C\C3C=CC(O)C(O)C3\C(C)=C\C=C\C2C([O-])=N1 C27H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21845 InChI InChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/p-1/b7-6+,11-8+,13-12+,18-16+,19-9+ C27H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-21845 InChIKey FNHBTFMUTRPDSA-MEUVPDGFSA-M Marvin 26.1 7 2026-09-18 -CPD-21846 SMILE CC(C)(C)c1ccc2-c3ccc(cc3C3(c4ccccc4-c4ccc(cc34)-n3c4ccccc4c4ccccc34)c2c1)-n1c2ccccc2c2ccccc12 C53H38N2 0 Marvin 26.1 7 2026-09-18 -CPD-21846 InChI InChI=1S/C53H38N2/c1-52(2,3)33-24-27-37-39-29-26-35(55-50-22-12-7-17-42(50)43-18-8-13-23-51(43)55)32-47(39)53(45(37)30-33)44-19-9-4-14-36(44)38-28-25-34(31-46(38)53)54-48-20-10-5-15-40(48)41-16-6-11-21-49(41)54/h4-32H,1-3H3 C53H38N2 0 Marvin 26.1 7 2026-09-18 -CPD-21846 InChIKey SXGNWWCBWRWKFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21847 SMILE CC12CC=C3C=C4CCC(O)CC44CCC3(O4)C1CCC2c1ccc2ccncc2c1 C28H31NO2 0 Marvin 26.1 7 2026-09-18 -CPD-21847 InChI InChI=1S/C28H31NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3 C28H31NO2 0 Marvin 26.1 7 2026-09-18 -CPD-21847 InChIKey MQTJIRVJLIFLLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21848 SMILE CCCCCCCCCCCCCCCCCCOc1cc(cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC)C(=O)N1C(=O)N(C=C(C)C1=O)C1CC(OP(=O)(OCCC#N)OCC2OC(CC2OP(=O)(OCCC#N)OCC2OC(CC2OC(=O)CCC(C)=O)N2C=C(C)C(=O)N(C(=O)c3cc(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c3)C2=O)N2C=C(C)C([O-])=NC2=O)C(COP(=O)(OCCC#N)OC2CC(OC2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N2C=C(C)C([O-])=NC2=O)O1 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-18 -CPD-21848 InChI InChI=1S/C194H304N11O38P3/c1-14-20-26-32-38-44-50-56-62-68-73-79-85-91-97-106-130-225-171-139-159(140-172(226-131-107-98-92-86-80-74-69-63-57-51-45-39-33-27-21-15-2)183(171)228-133-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-3)189(213)205-187(211)156(10)148-203(193(205)217)180-144-168(176(239-180)152-235-245(219,231-135-111-126-196)241-166-142-177(200-145-153(7)184(208)198-190(200)214)236-173(166)149-229-194(160-113-102-101-103-114-160,161-116-120-163(221-12)121-117-161)162-118-122-164(222-13)123-119-162)243-246(220,232-136-112-127-197)234-151-175-167(143-178(238-175)201-146-154(8)185(209)199-191(201)215)242-244(218,230-134-110-125-195)233-150-174-165(240-181(207)124-115-157(11)206)141-179(237-174)202-147-155(9)186(210)204(192(202)216)188(212)158-137-169(223-128-104-95-89-83-77-71-65-59-53-47-41-35-29-23-17-4)182(227-132-108-99-93-87-81-75-67-61-55-49-43-37-31-25-19-6)170(138-158)224-129-105-96-90-84-78-72-66-60-54-48-42-36-30-24-18-5/h101-103,113-114,116-123,137-140,145-148,165-168,173-180H,14-100,104-112,115,124,128-136,141-144,149-152H2,1-13H3,(H,198,208,214)(H,199,209,215)/p-2 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-18 -CPD-21848 InChIKey UJDPXXQLWFUVED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-21849 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO16 0 Marvin 26.1 7 2026-09-18 -CPD-21849 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28+,31+,36?,37+,38-,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-18 -CPD-21849 InChIKey DAQTVVQVNADAHI-IUIPKDSUSA-N Marvin 26.1 7 2026-09-18 -CPD-2185 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H72O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2185 InChI InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H72O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2185 InChIKey QKKVMRCIRQQMDU-LUGIZMLVSA-M Marvin 26.1 7 2026-09-18 -CPD-21850 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21850 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21-,23+,29-,31+,32-,38?,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21850 InChIKey IGDMPTXQUGESNO-MKDMNXCWSA-N Marvin 26.1 7 2026-09-18 -CPD-21851 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21851 InChI InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,29+,30-,32-,37+,40+/m1/s1 C40H51NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21851 InChIKey JDECNKBYILMOLE-YJPXBMRVSA-N Marvin 26.1 7 2026-09-18 -CPD-21852 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21852 InChI InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,19-14-/t16-,18-,21-,22-,28-,30+,31-,32-,33-/m1/s1 C40H51NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21852 InChIKey SFIMJDKEAAKAPV-MQFBWTOGSA-N Marvin 26.1 7 2026-09-18 -CPD-21853 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21853 InChI InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14-/t20-,21-,26+,29+,30+,35+,36-,39-,40-/m0/s1 C40H51NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21853 InChIKey VFWVBAYZDJRDPD-FTPLPDPLSA-N Marvin 26.1 7 2026-09-18 -CPD-21854 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21854 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)38(58-25(9)45)26-27(34(30)49)31(46)22(6)37-28(26)36(55-16-56-37)19(3)15-42(10,53)39(50)23(7)33(48)29(41(52)54-11)32(47)21(5)35(17)57-24(8)44/h12-15,17,21,23,29,32-33,35,39,47-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21+,23+,29-,32-,33-,35+,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-18 -CPD-21854 InChIKey HWZKXYATXCLZAG-LSWMSPDASA-N Marvin 26.1 7 2026-09-18 -CPD-21855 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO16 0 Marvin 26.1 7 2026-09-18 -CPD-21855 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)38(59-24(8)45)22(6)32(48)28(40(52)55-11)31(47)21(5)37(50)42(10,54)15-18(2)34-27-25-26(30(46)20(4)35(27)57-16-56-34)33(49)29(43-39(17)51)19(3)36(25)58-23(7)44/h12-15,21-22,28,31-32,37-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28-,31+,32+,37-,38+,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-18 -CPD-21855 InChIKey XRODLRUQSITVTH-JVUQFCDJSA-N Marvin 26.1 7 2026-09-18 -CPD-21856 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)C(=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C40H49NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21856 InChI InChI=1S/C40H49NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,30,32,37,44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,30-,32-,37+,40+/m1/s1 C40H49NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21856 InChIKey QFWPUJUVXCUSSX-WXOLCXTFSA-N Marvin 26.1 7 2026-09-18 -CPD-21857 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21857 InChI InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,16-13-/t19-,20?,25+,28+,29-,34-,35?,38-,39-/m0/s1 C39H47NO14 0 Marvin 26.1 7 2026-09-18 -CPD-21857 InChIKey LMKBJVKXRKQNGU-QODRHMAWSA-N Marvin 26.1 7 2026-09-18 -CPD-21858 SMILE C[C@H](\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)C2=C(CC(C)=C(O)C2)C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(/C)C([O-])=O C36H49NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21858 InChI InChI=1S/C36H51NO10/c1-16(29(39)22(7)31(41)24(9)32(42)23(8)30(40)19(4)13-20(5)36(46)47)11-10-12-17(2)35(45)37-28-21(6)33(43)26-15-27(38)18(3)14-25(26)34(28)44/h10-13,16,19,22-24,29-32,38-42H,14-15H2,1-9H3,(H,37,45)(H,46,47)/p-2/b11-10-,17-12+,20-13+/t16-,19+,22-,23-,24-,29+,30+,31-,32-/m1/s1 C36H49NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21858 InChIKey LACOYXWEZCXDQU-VQKHBQRKSA-L Marvin 26.1 7 2026-09-18 -CPD-21859 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21859 InChI InChI=1S/C36H47NO9/c1-15-11-10-12-16(2)36(46)37-27-20(6)34(44)25-24(35(27)45)14-19(5)31(41)26(25)30(40)18(4)13-17(3)29(39)22(8)33(43)23(9)32(42)21(7)28(15)38/h10-15,17,21-23,28-29,32-33,38-39,41-43H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-13-/t15-,17-,21-,22-,23-,28+,29-,32-,33-/m1/s1 C36H45NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21859 InChIKey SDRVIXWWJSYRMU-GHNWSATFSA-L Marvin 26.1 7 2026-09-18 -CPD-2186 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OC[C@@H](O)CO C40H70O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2186 InChI InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H70O10P -1 Marvin 26.1 7 2026-09-18 -CPD-2186 InChIKey DSOFJFHIQQEFSK-XVNCUXIASA-M Marvin 26.1 7 2026-09-18 -CPD-21860 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21860 InChI InChI=1S/C37H49NO9/c1-16-12-11-13-17(2)37(46)38-28-21(6)34(44)26-25(35(28)45)15-20(5)36(47-10)27(26)31(41)19(4)14-18(3)30(40)23(8)33(43)24(9)32(42)22(7)29(16)39/h11-16,18,22-24,29-30,32-33,39-40,42-43H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-14-/t16-,18-,22-,23-,24-,29+,30-,32-,33-/m1/s1 C37H48NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21860 InChIKey BKIVYPUERXACBV-IPMVGKMZSA-M Marvin 26.1 7 2026-09-18 -CPD-21861 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21861 InChI InChI=1S/C36H47NO10/c1-15-11-10-12-16(2)35(46)37-26-19(5)32(43)24-23(33(26)44)13-17(3)28(39)25(24)29(40)18(4)14-36(9,47)34(45)22(8)31(42)21(7)30(41)20(6)27(15)38/h10-15,20-22,27,30-31,34,38-39,41-42,45,47H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-14-/t15-,20-,21-,22+,27+,30-,31+,34+,36+/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21861 InChIKey UIRHEISCQHAHSY-JXIPRUIOSA-L Marvin 26.1 7 2026-09-18 -CPD-21862 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21862 InChI InChI=1S/C37H49NO10/c1-16-12-11-13-17(2)36(46)38-27-20(5)32(43)25-24(33(27)44)14-18(3)34(48-10)26(25)29(40)19(4)15-37(9,47)35(45)23(8)31(42)22(7)30(41)21(6)28(16)39/h11-16,21-23,28,30-31,35,39,41-42,45,47H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-15-/t16-,21-,22-,23+,28+,30-,31+,35+,37+/m1/s1 C37H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21862 InChIKey FCFQQWYUQXFFRV-YDKOOGADSA-M Marvin 26.1 7 2026-09-18 -CPD-21863 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21863 InChI InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-28-22(8)33(43)26-23(34(28)44)13-19(5)32(42)27(26)31(41)18(4)12-17(3)30(40)21(7)25(38)14-24(37)20(6)29(15)39/h9-13,15,17,20-21,24-25,29-30,37-40,42H,14H2,1-8H3,(H,36,45)/p-2/b10-9-,16-11+,18-12-/t15-,17-,20+,21+,24+,25+,29+,30-/m1/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21863 InChIKey HTLHRKZVFGSCIY-VUCJVVSXSA-L Marvin 26.1 7 2026-09-18 -CPD-21864 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21864 InChI InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21864 InChIKey BTVYFIMKUHNOBZ-ODRIEIDWSA-M Marvin 26.1 7 2026-09-18 -CPD-21865 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OC(=O)CO)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H48NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-21865 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H48NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-21865 InChIKey OCUBKDJIPNISSD-KTQDUKAHSA-M Marvin 26.1 7 2026-09-18 -CPD-21867 SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 -CPD-21868 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21868 InChI InChI=1S/C35H45NO13/c1-13-9-8-10-14(2)33(46)36-20-11-21(38)22-23(30(20)44)29(43)18(6)31-24(22)32(45)35(7,48-31)49-34(47)19(12-37)28(42)17(5)27(41)16(4)26(40)15(3)25(13)39/h8-11,13,15-17,19,25-28,34,37,39-43,47H,12H2,1-7H3,(H,36,46)/p-1/b9-8+,14-10-/t13-,15+,16+,17-,19+,25-,26+,27-,28+,34?,35+/m0/s1 C35H44NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21868 InChIKey DESDUQDVJMSWNX-IQYOUJIFSA-M Marvin 26.1 7 2026-09-18 -CPD-21869 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)C(C(O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-21869 InChI InChI=1S/C35H45NO14/c1-12-9-8-10-13(2)32(45)36-18-11-19(37)20-21(29(18)43)28(42)17(6)30-22(20)31(44)35(7,49-30)50-34(48)23(33(46)47)27(41)16(5)26(40)15(4)25(39)14(3)24(12)38/h8-12,14-16,23-27,33-34,38-42,46-48H,1-7H3,(H,36,45)/p-1/b9-8+,13-10-/t12-,14+,15+,16-,23?,24-,25+,26-,27+,34?,35+/m0/s1 C35H44NO14 -1 Marvin 26.1 7 2026-09-18 -CPD-21869 InChIKey QEWZZVDALIYXAU-QNOADIDYSA-M Marvin 26.1 7 2026-09-18 -CPD-2187 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O10 0 Marvin 26.1 7 2026-09-18 -CPD-2187 InChI InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H80O10 0 Marvin 26.1 7 2026-09-18 -CPD-2187 InChIKey JBZBYHKCRFIXBI-OTVPKONDSA-N Marvin 26.1 7 2026-09-18 -CPD-21870 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C(O)/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21870 InChI InChI=1S/C35H45NO12/c1-13-9-8-10-14(2)35(48)36-21-11-22(38)23-24(32(45)19(7)33(46)25(23)34(21)47)31(44)18(6)30(43)20(12-37)29(42)17(5)28(41)16(4)27(40)15(3)26(13)39/h8-11,13,15-17,20,26-29,37,39-43,45-46H,12H2,1-7H3,(H,36,48)/p-2/b9-8+,14-10-,30-18+/t13-,15+,16+,17-,20+,26-,27+,28-,29+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21870 InChIKey FPUQBWFGMDYIKM-QXOOEWLVSA-L Marvin 26.1 7 2026-09-18 -CPD-21871 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21871 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-18 -CPD-21871 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-18 -CPD-21872 SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C([O-])=O C15H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21872 InChI InChI=1S/C15H19NO6/c1-7(12(18)6-13(19)8(2)15(21)22)14(20)9-3-10(16)5-11(17)4-9/h3-5,7-8,14,17,20H,6,16H2,1-2H3,(H,21,22)/p-1 C15H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21872 InChIKey DUGCNUKEQRWMPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21873 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21873 InChI InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-2/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21873 InChIKey DWSNNJANRGBGNU-SMGNAMCTSA-L Marvin 26.1 7 2026-09-18 -CPD-21874 SMILE [NH3+][C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21874 InChI InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1 C7H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21874 InChIKey GSAKPGCLECHWSP-PBXRRBTRSA-N Marvin 26.1 7 2026-09-18 -CPD-21875 SMILE [NH3+][C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21875 InChI InChI=1S/C7H13NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,9-10,13H,1-2,8H2,(H,11,12)/t3-,4-,5+,7-/m1/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21875 InChIKey PUONUMSZEJGUHG-YCHQMNKZSA-N Marvin 26.1 7 2026-09-18 -CPD-21876 SMILE C[C@@H](CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-21876 InChI InChI=1S/C15H26O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11-16H,4-7,9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-21876 InChIKey SIKURLYPEUHJFQ-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 -CPD-21877 SMILE C[C@@H]1CC[C@H]2C(=C)C(=O)OC22[C@@H]3O[C@]3(C)CC[C@@H]12 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-21877 InChI InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15?/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-21877 InChIKey QWQSMEDUZQDVLA-YPEFZSFTSA-N Marvin 26.1 7 2026-09-18 -CPD-21879 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21879 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9-,15-11+,17-12-/t14-,16-,18-,19-,20-,21?,27+,28-,30-,31-,33?/m1/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21879 InChIKey MHOUUNHTVCQAIF-OSTMVVCPSA-M Marvin 26.1 7 2026-09-18 -CPD-2188 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/CCCCCCCC C43H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-2188 InChI InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-2188 InChIKey RVTDOBUXLKASID-NVMFGSTBSA-N Marvin 26.1 7 2026-09-18 -CPD-21880 SMILE CC1C(O)C2=C3C(=O)C(C)=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C36H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21880 InChI InChI=1S/C36H49NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-22,27-28,30-31,34,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-1/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,22?,27+,28-,30-,31-,34?/m1/s1 C36H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21880 InChIKey YBEYVMNVLYZSJV-OZHJPZIFSA-M Marvin 26.1 7 2026-09-18 -CPD-21882 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21882 InChI InChI=1S/C36H47NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-21,27-28,30-31,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,27+,28-,30-,31-/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21882 InChIKey FZPBPHJIHDRREL-WWQJHQNJSA-L Marvin 26.1 7 2026-09-18 -CPD-21883 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@H](O)[C@H](C)[C@H]1O)C([O-])=O C39H48NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21883 InChI InChI=1S/C39H49NO13/c1-15-11-10-12-16(2)38(48)40-28-19(5)37(53-23(9)41)24-25(34(28)47)33(46)22(8)36-26(24)35(51-14-52-36)18(4)13-17(3)30(43)21(7)32(45)27(39(49)50)31(44)20(6)29(15)42/h10-13,15,17,20-21,27,29-32,42-45,47H,14H2,1-9H3,(H,40,48)(H,49,50)/p-1/b11-10-,16-12+,18-13-/t15-,17-,20-,21-,27-,29+,30-,31-,32-/m1/s1 C39H48NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21883 InChIKey QOHHXHYFJQJAIQ-SIOOQLFJSA-M Marvin 26.1 7 2026-09-18 -CPD-21885 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC[NH+](C)C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C32H47N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21885 InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/p-1/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 C32H47N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21885 InChIKey KUFRQPKVAWMTJO-LMZWQJSESA-M Marvin 26.1 7 2026-09-18 -CPD-21886 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-21886 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-21886 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-18 -CPD-21887 SMILE CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2NCC=C)\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O C31H44N3O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21887 InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-1/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H44N3O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21887 InChIKey OAKGNIRUXAZDQF-TXHRRWQRSA-M Marvin 26.1 7 2026-09-18 -CPD-21888 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C31H41N3O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21888 InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-2/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H41N3O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21888 InChIKey AYUNIORJHRXIBJ-TXHRRWQRSA-L Marvin 26.1 7 2026-09-18 -CPD-21889 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c4[C@H](O)[C@@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21889 InChI InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/p-1/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21889 InChIKey QWIHJIQXNOWSHR-MIWIPQMRSA-M Marvin 26.1 7 2026-09-18 -CPD-2189 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC C43H74O10 0 Marvin 26.1 7 2026-09-18 -CPD-2189 InChI InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H74O10 0 Marvin 26.1 7 2026-09-18 -CPD-2189 InChIKey DJVQAKQVQXIHEL-UILGYWMGSA-N Marvin 26.1 7 2026-09-18 -CPD-21890 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21890 InChI InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21890 InChIKey OWRAZHDHNJAEKU-NMCWGSMOSA-L Marvin 26.1 7 2026-09-18 -CPD-21891 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21891 InChI InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21891 InChIKey YIELQFCSZNNHLS-AIGVRGBASA-L Marvin 26.1 7 2026-09-18 -CPD-21892 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21892 InChI InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/p-2/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21892 InChIKey DKNKXGMUDKSFMM-RRFXWELOSA-L Marvin 26.1 7 2026-09-18 -CPD-21893 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO13 -2 Marvin 26.1 7 2026-09-18 -CPD-21893 InChI InChI=1S/C37H47NO13/c1-14-11-10-12-15(2)35(48)38-25-17(4)28(41)21-22(29(42)19(6)30(43)23(21)33(25)46)27(40)16(3)13-37(8,50)34(47)20(7)32(45)24(36(49)51-9)31(44)18(5)26(14)39/h10-14,18,20,24,26,31-32,34,39,42-45,47,50H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,16-13-/t14-,18-,20+,24-,26+,31-,32-,34+,37+/m1/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-18 -CPD-21893 InChIKey JJOHNICSOMSGDB-UOPIZVOHSA-L Marvin 26.1 7 2026-09-18 -CPD-21894 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21894 InChI InChI=1S/C37H47NO12/c1-14-11-10-12-15(2)36(48)38-26-18(5)30(42)22-23(31(43)21(8)32(44)24(22)35(26)47)29(41)17(4)13-16(3)28(40)20(7)34(46)25(37(49)50-9)33(45)19(6)27(14)39/h10-14,16,19-20,25,27-28,33-34,39-40,43-46H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,25-,27+,28-,33-,34-/m1/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21894 InChIKey GLAXBIHFMNSHDS-PZVRZMQLSA-L Marvin 26.1 7 2026-09-18 -CPD-21895 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-21895 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-21895 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-18 -CPD-21896 SMILE C[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C39H51NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21896 InChI InChI=1S/C39H51NO13/c1-16-12-11-13-38(9,49)35(46)21(6)28(42)19(4)29(43)22(7)36(47)39(10,50)14-17(2)32-26-24-25(30(44)20(5)33(26)52-15-51-32)31(45)27(40-37(16)48)18(3)34(24)53-23(8)41/h11-14,19,21-22,28-29,35-36,42-43,45-47,49-50H,15H2,1-10H3,(H,40,48)/b13-11-,16-12+,17-14-/t19-,21+,22+,28+,29+,35-,36+,38+,39+/m1/s1 C39H51NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21896 InChIKey AVGFSNGNDCSOAJ-KALBCGFASA-N Marvin 26.1 7 2026-09-18 -CPD-21897 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C39H51NO12 0 Marvin 26.1 7 2026-09-18 -CPD-21897 InChI InChI=1S/C39H51NO12/c1-16-12-11-13-17(2)38(48)40-28-19(4)36(52-24(9)41)25-26(33(28)46)32(45)22(7)35-27(25)34(50-15-51-35)18(3)14-39(10,49)37(47)23(8)31(44)21(6)30(43)20(5)29(16)42/h11-14,16,20-21,23,29-31,37,42-44,46-47,49H,15H2,1-10H3,(H,40,48)/b12-11-,17-13+,18-14-/t16-,20-,21-,23+,29+,30-,31+,37+,39+/m1/s1 C39H51NO12 0 Marvin 26.1 7 2026-09-18 -CPD-21897 InChIKey QIHHHBBJLJNMPM-MDEBSDSCSA-N Marvin 26.1 7 2026-09-18 -CPD-219 SMILE [NH3+]CCCC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-219 InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-219 InChIKey KDXKERNSBIXSRK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-18 -CPD-2190 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC C43H70O10 0 Marvin 26.1 7 2026-09-18 -CPD-2190 InChI InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H70O10 0 Marvin 26.1 7 2026-09-18 -CPD-2190 InChIKey ZRLAOEYZSKXGSL-RZRNQMRLSA-N Marvin 26.1 7 2026-09-18 -CPD-21900 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21900 InChI InChI=1S/C36H47NO11/c1-14-11-10-12-15(2)35(47)37-25-17(4)30(42)22-23(31(43)20(7)32(44)24(22)33(25)45)27(39)16(3)13-36(9,48)34(46)21(8)29(41)19(6)28(40)18(5)26(14)38/h10-14,18-19,21,26,28-29,34,38,40-41,43-44,46,48H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,16-13-/t14-,18-,19-,21+,26+,28-,29+,34+,36+/m1/s1 C36H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21900 InChIKey QYNZTRDCLZDYCC-CPJUCZEHSA-L Marvin 26.1 7 2026-09-18 -CPD-21904 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21904 InChI InChI=1S/C39H47NO13/c1-15-11-10-12-39(9,49)36-21(7)31(45)26(38(48)53-36)29(43)19(5)28(42)16(2)13-17(3)33-25-23-24(30(44)20(6)34(25)51-14-50-33)32(46)27(40-37(15)47)18(4)35(23)52-22(8)41/h10-13,16,19,21,26,28-29,31,36,42-43,45-46,49H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,17-13-/t16-,19-,21?,26-,28-,29-,31+,36?,39+/m1/s1 C39H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21904 InChIKey JEUMZVNCPQDNEY-CMAAPBOLSA-N Marvin 26.1 7 2026-09-18 -CPD-21905 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c(OC)c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C38H48NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21905 InChI InChI=1S/C38H49NO12/c1-15-12-11-13-16(2)37(48)39-27-19(5)31(43)23-24(35(27)47)34(46)22(8)36(50-9)25(23)30(42)18(4)14-17(3)29(41)21(7)33(45)26(38(49)51-10)32(44)20(6)28(15)40/h11-15,17,20-21,26,28-29,32-33,40-41,44-46H,1-10H3,(H,39,48)/p-1/b12-11-,16-13+,18-14-/t15-,17-,20-,21-,26-,28+,29-,32-,33-/m1/s1 C38H48NO12 -1 Marvin 26.1 7 2026-09-18 -CPD-21905 InChIKey ADYSLUVBNTYVHD-UZIDKVSJSA-M Marvin 26.1 7 2026-09-18 -CPD-21907 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H41NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21907 InChI InChI=1S/C34H43NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-19,27-28,30-31,38-39,41-44H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,27-,28-,30+,31+/m0/s1 C34H41NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21907 InChIKey QESARTPORXKNRD-CTYJOEOASA-L Marvin 26.1 7 2026-09-18 -CPD-21908 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C34H44NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21908 InChI InChI=1S/C34H45NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-20,27-28,30-31,33,38-39,41-44H,1-7H3,(H,35,37)/p-1/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,20?,27-,28-,30+,31+,33?/m0/s1 C34H44NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21908 InChIKey YZDQREAOSSBUIO-YFFNHZJVSA-M Marvin 26.1 7 2026-09-18 -CPD-21909 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C34H41NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21909 InChI InChI=1S/C34H43NO9/c1-15-10-8-9-11-25(37)35-23-14-24(36)26-22(34(23)44)13-18(4)31(41)27(26)30(40)17(3)12-16(2)29(39)20(6)33(43)21(7)32(42)19(5)28(15)38/h8-16,19-21,28-29,32-33,38-39,41-43H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,17-12+/t15-,16-,19+,20+,21+,28-,29-,32+,33+/m0/s1 C34H41NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21909 InChIKey OQKAYVZGBFSDOR-WFXZMPFRSA-L Marvin 26.1 7 2026-09-18 -CPD-21911 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21911 InChI InChI=1S/C37H47NO12/c1-15-11-9-10-12-24(41)38-28-17(3)33(46)25-26(34(47)19(5)35(48)27(25)36(28)49)30(43)16(2)13-23(14-39)32(45)21(7)37(50-22(8)40)20(6)31(44)18(4)29(15)42/h9-13,15,18,20-21,23,29,31-32,37,39,42,44-45,47-48H,14H2,1-8H3,(H,38,41)/p-2/b11-9+,12-10-,16-13+/t15-,18+,20+,21+,23+,29-,31+,32+,37-/m0/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21911 InChIKey GNFSCULJDBTWJD-DPPVQPEDSA-L Marvin 26.1 7 2026-09-18 -CPD-21912 SMILE COC(=O)C(C)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@]1(C)O)[C@H]1[C@H](O)[C@H](C)[C@H](OC1=O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21912 InChI InChI=1S/C37H47NO13/c1-14(11-10-12-15(2)34(45)38-25-17(4)26(40)21-13-22(39)16(3)27(41)23(21)29(25)43)30-18(5)28(42)24(36(47)51-30)31-19(6)32(44)37(8,48)33(50-31)20(7)35(46)49-9/h10-14,18-20,24,28,30-33,39,41-42,44,48H,1-9H3,(H,38,45)/p-1/b11-10-,15-12+/t14-,18+,19+,20?,24-,28-,30-,31-,32-,33-,37+/m1/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-18 -CPD-21912 InChIKey UTGDCEGAJIBRFD-SAERYZRPSA-M Marvin 26.1 7 2026-09-18 -CPD-21913 SMILE COC(=O)C(\C)=C\C(C)(O)[C@@H]1OC(=O)C2=C[C@H](C)[C@H](O[C@@H]2[C@@H]1C)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H42NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21913 InChI InChI=1S/C37H43NO11/c1-16(31-18(3)13-24-32(48-31)22(7)33(49-36(24)45)37(8,46)15-19(4)35(44)47-9)11-10-12-17(2)34(43)38-27-21(6)28(40)23-14-25(39)20(5)29(41)26(23)30(27)42/h10-16,18,22,31-33,39,41,46H,1-9H3,(H,38,43)/p-1/b11-10-,17-12+,19-15+/t16-,18+,22+,31-,32-,33-,37-/m1/s1 C37H42NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-21913 InChIKey APMCUXUWQINMKR-PEESCFGISA-M Marvin 26.1 7 2026-09-18 -CPD-21914 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(OC(C)=O)C(C)(OC)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1O C40H52NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-21914 InChI InChI=1S/C40H53NO15/c1-16-13-12-14-17(2)37(51)41-27-34(49)24-26(40(9,55-11)36(27)56-22(7)42)23(30(45)20(5)31(24)46)29(44)18(3)15-39(8,53)35(50)21(6)33(48)25(38(52)54-10)32(47)19(4)28(16)43/h12-16,19,21,25,28,32-33,35,43,45-48,50,53H,1-11H3,(H,41,51)/p-1/b13-12-,17-14+,18-15+/t16-,19-,21+,25-,28-,32-,33-,35-,39-,40?/m1/s1 C40H52NO15 -1 Marvin 26.1 7 2026-09-18 -CPD-21914 InChIKey SRCLPEMZDIGENJ-VTQZRTJZSA-M Marvin 26.1 7 2026-09-18 -CPD-21915 SMILE COC(=O)[C@H]1[C@H]2O[C@H](C(C)c3oc4c(C)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)c(O)c1C(=O)C(C)(O)C(=O)c3c41)[C@@](C)(O)[C@H](O)[C@H]2C C37H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21915 InChI InChI=1S/C37H47NO13/c1-13-11-10-12-14(2)34(45)38-23-15(3)27-19-20(26(23)41)31(43)36(7,47)32(44)21(19)29(50-27)18(6)33-37(8,48)30(42)17(5)28(51-33)22(35(46)49-9)25(40)16(4)24(13)39/h10-13,16-18,22,24-25,28,30,33,39-42,47-48H,1-9H3,(H,38,45)/b11-10-,14-12+/t13-,16-,17+,18?,22-,24-,25-,28+,30-,33-,36?,37+/m1/s1 C37H47NO13 0 Marvin 26.1 7 2026-09-18 -CPD-21915 InChIKey LFJYUMJUALTXBI-GFHQBMRKSA-N Marvin 26.1 7 2026-09-18 -CPD-21916 SMILE C[C@H]1[C@@H](O)[C@@H](C)[C@@H]2O[C@@H]1[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\[C@H]1C(=O)c3c(O)c(C)c(O)c4C(=O)[C@](C)(O)[C@H]5[C@H](C)[C@H](O[C@]1(C)C5(O)c34)[C@H]2C C36H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21916 InChI InChI=1S/C36H47NO10/c1-13-11-10-12-14(2)33(43)37-31-26(41)20-22-21(25(40)15(3)24(20)39)32(42)34(8,44)30-19(7)29(47-35(31,9)36(22,30)45)18(6)28-17(5)23(38)16(4)27(13)46-28/h10-13,16-19,23,27-31,38-40,44-45H,1-9H3,(H,37,43)/p-1/b11-10-,14-12+/t13-,16+,17-,18+,19-,23-,27-,28+,29-,30-,31+,34-,35+,36?/m1/s1 C36H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21916 InChIKey WMJXJEAVNOXXGC-BAHUOWDZSA-M Marvin 26.1 7 2026-09-18 -CPD-21917 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H44ClNO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21917 InChI InChI=1S/C40H46ClNO9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 C40H44ClNO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21917 InChIKey AXEGRHYJHHPVDH-UMKVKWLOSA-L Marvin 26.1 7 2026-09-18 -CPD-21918 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-18 -CPD-21918 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-18 -CPD-21918 InChIKey REAZZDPREXHWNV-BUNNSNHRSA-N Marvin 26.1 7 2026-09-18 -CPD-21919 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br C32H47BrO10 0 Marvin 26.1 7 2026-09-18 -CPD-21919 InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1 C32H47BrO10 0 Marvin 26.1 7 2026-09-18 -CPD-21919 InChIKey RHJPBGWFGOAEID-FAXOFGCBSA-N Marvin 26.1 7 2026-09-18 -CPD-21920 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cc(O)ccc1Br C21H30BrO8 -1 Marvin 26.1 7 2026-09-18 -CPD-21920 InChI InChI=1S/C21H31BrO8/c1-11(5-8-18(29-4)15-9-14(24)6-7-16(15)22)20(12(2)21(27)28)30-19(26)10-17(25)13(3)23/h6-7,9,11-13,17-18,20,23-25H,5,8,10H2,1-4H3,(H,27,28)/p-1/t11-,12+,13+,17+,18-,20+/m0/s1 C21H30BrO8 -1 Marvin 26.1 7 2026-09-18 -CPD-21920 InChIKey ZMDNPAXGEYVRDA-WVQPDWTRSA-M Marvin 26.1 7 2026-09-18 -CPD-21921 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cccc(O)c1 C21H31O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21921 InChI InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/p-1/t12-,13+,14+,17+,18-,20+/m0/s1 C21H31O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21921 InChIKey SDQFZZGLPYJDFO-IKZAZAHWSA-M Marvin 26.1 7 2026-09-18 -CPD-21922 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H45NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21922 InChI InChI=1S/C40H47NO9/c1-21-11-9-8-10-12-24(4)40(50)41-30-19-33(45)34-29(39(30)49)18-27(7)38(48)35(34)37(47)26(6)17-25(5)36(46)23(3)14-16-28(42)15-13-22(2)32(44)20-31(21)43/h8-14,16-19,21,23,25,28,31,36,42-43,46,48H,15,20H2,1-7H3,(H,41,50)/p-2/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,31-,36-/m0/s1 C40H45NO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21922 InChIKey IFFKOSSIDVBUOW-RFMJUQBQSA-L Marvin 26.1 7 2026-09-18 -CPD-21923 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C40H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21923 InChI InChI=1S/C40H49NO10/c1-20-11-9-8-10-12-23(4)40(51)41-28-18-31(45)32-33(37(48)26(7)38(49)34(32)39(28)50)36(47)25(6)17-24(5)35(46)22(3)14-16-27(42)15-13-21(2)30(44)19-29(20)43/h8-14,16-18,20,22,24,26-27,29,35,38,42-43,46,48-49H,15,19H2,1-7H3,(H,41,51)/p-1/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,26?,27-,29-,35-,38?/m0/s1 C40H48NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-21923 InChIKey PSNWZDLWAQOJPU-AOWOKWRISA-M Marvin 26.1 7 2026-09-18 -CPD-21924 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C([O-])C(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21924 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47,50H,15,19H2,1-6H3,(H,40,44)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,34-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21924 InChIKey ODRXJBTZWPWLEA-LJEDEYOISA-L Marvin 26.1 7 2026-09-18 -CPD-21925 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H42ClNO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21925 InChI InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,35-/m0/s1 C39H42ClNO9 -2 Marvin 26.1 7 2026-09-18 -CPD-21925 InChIKey PGLCKEFYXCGUGA-HVALYDBYSA-L Marvin 26.1 7 2026-09-18 -CPD-21926 SMILE COC(=O)C(CC1=C2\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C46H53N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD-21926 InChI InChI=1S/C46H56N2O12/c1-23-13-11-10-12-14-26(4)45(58)48-39-33(21-34(46(59)60-9)47-30(8)49)43(56)37-32(44(39)57)20-29(7)42(55)38(37)41(54)28(6)19-27(5)40(53)25(3)16-18-31(50)17-15-24(2)36(52)22-35(23)51/h10-16,18-20,23,25,27,31,34-35,40,50-51,53,55H,17,21-22H2,1-9H3,(H,47,49)(H,48,58)/p-3/b12-10-,13-11+,18-16+,24-15+,26-14-,28-19+/t23-,25-,27-,31-,34?,35-,40-/m0/s1 C46H53N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD-21926 InChIKey DBUUKQFIQPYKHQ-YMXWPPIMSA-K Marvin 26.1 7 2026-09-18 -CPD-21927 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C45H50N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21927 InChI InChI=1S/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-4/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1 C45H50N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21927 InChIKey MIBDVEGTNAHMJJ-CDFLJSJASA-J Marvin 26.1 7 2026-09-18 -CPD-21928 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H48N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21928 InChI InChI=1S/C44H52N2O12/c1-22-12-10-8-9-11-13-35(51)46-38-31(20-32(44(57)58)45-28(7)47)42(55)36-30(43(38)56)19-27(6)41(54)37(36)40(53)26(5)18-25(4)39(52)24(3)15-17-29(48)16-14-23(2)34(50)21-33(22)49/h8-15,17-19,22,24-25,29,32-33,39,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/p-4/b9-8-,12-10+,13-11-,17-15+,23-14+,26-18+/t22-,24-,25-,29-,32-,33-,39-/m0/s1 C44H48N2O12 -4 Marvin 26.1 7 2026-09-18 -CPD-21928 InChIKey REJCNFALXGOYCP-LPRQVHFZSA-J Marvin 26.1 7 2026-09-18 -CPD-21929 SMILE COC(=O)[C@H](CC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C45H51N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD-21929 InChI InChI=1S/C45H54N2O12/c1-23-13-11-9-10-12-14-36(52)47-39-32(21-33(45(58)59-8)46-29(7)48)43(56)37-31(44(39)57)20-28(6)42(55)38(37)41(54)27(5)19-26(4)40(53)25(3)16-18-30(49)17-15-24(2)35(51)22-34(23)50/h9-16,18-20,23,25-26,30,33-34,40,49-50,53,55H,17,21-22H2,1-8H3,(H,46,48)(H,47,52)/p-3/b10-9-,13-11+,14-12-,18-16+,24-15+,27-19+/t23-,25-,26-,30-,33-,34-,40-/m0/s1 C45H51N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD-21929 InChIKey BXEIHCOVVQKNLH-SDYWITDGSA-K Marvin 26.1 7 2026-09-18 -CPD-21930 SMILE COC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21930 InChI InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21930 InChIKey LTHCNGAEDWPRCS-WSZSHKSRSA-L Marvin 26.1 7 2026-09-18 -CPD-21931 SMILE CSC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO9S -2 Marvin 26.1 7 2026-09-18 -CPD-21931 InChI InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO9S -2 Marvin 26.1 7 2026-09-18 -CPD-21931 InChIKey POAHCCMNKFMDNG-WSZSHKSRSA-L Marvin 26.1 7 2026-09-18 -CPD-21932 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=C(Cl)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H42ClNO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21932 InChI InChI=1S/C39H44ClNO10/c1-19-11-9-7-8-10-12-28(45)41-33-32(40)38(50)29-30(36(48)24(6)37(49)31(29)39(33)51)35(47)23(5)17-22(4)34(46)21(3)14-16-25(42)15-13-20(2)27(44)18-26(19)43/h7-14,16-17,19,21-22,25-26,34,42-43,46,48-49H,15,18H2,1-6H3,(H,41,45)/p-2/b8-7+,11-9-,12-10-,16-14+,20-13+,23-17+/t19-,21-,22-,25+,26-,34-/m0/s1 C39H42ClNO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21932 InChIKey GECNGYXICRFQIS-VFKWKFDASA-L Marvin 26.1 7 2026-09-18 -CPD-21933 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=C([O-])C(=O)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21933 InChI InChI=1S/C39H45NO11/c1-19-11-9-7-8-10-12-28(44)40-32-37(49)31-29(38(50)39(32)51)30(35(47)24(6)36(31)48)34(46)23(5)17-22(4)33(45)21(3)14-16-25(41)15-13-20(2)27(43)18-26(19)42/h7-14,16-17,19,21-22,25-26,33,41-42,45,47-48,51H,15,18H2,1-6H3,(H,40,44)/p-2/b8-7+,11-9-,12-10-,16-14+,20-13+,23-17+/t19-,21-,22-,25+,26-,33-/m0/s1 C39H43NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21933 InChIKey PPMONBLOIUELRU-PFEGTFBZSA-L Marvin 26.1 7 2026-09-18 -CPD-21934 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21934 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-31(45)40-27-18-30(44)32-33(37(48)25(6)38(49)34(32)39(27)50)36(47)24(5)17-23(4)35(46)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,35,41-42,46,48-49H,15,19H2,1-6H3,(H,40,45)/p-2/b8-7+,11-9-,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26+,28-,35-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-21934 InChIKey OSDVWBPBFZCVLQ-BOMJGPDKSA-L Marvin 26.1 7 2026-09-18 -CPD-21935 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21935 InChI InChI=1S/C32H43ClN2O9/c1-17(2)29(37)43-25-15-26(36)35(6)21-13-20(14-22(40-7)27(21)33)12-18(3)10-9-11-24(41-8)32(39)16-23(42-30(38)34-32)19(4)28-31(25,5)44-28/h9-11,13-14,17,19,23-25,28,39H,12,15-16H2,1-8H3,(H,34,38)/p-1/b11-9+,18-10+/t19-,23+,24-,25+,28+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-21935 InChIKey OPQNCARIZFLNLF-JBHFWYGFSA-M Marvin 26.1 7 2026-09-18 -CPD-21936 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)cc(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21936 InChI InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C25H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21936 InChIKey YGIOUPVSUFMGBC-DTHPZREMSA-N Marvin 26.1 7 2026-09-18 -CPD-21937 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2cc(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C33H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21937 InChI InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/p-1/b9-8+,16-10-/t15-,18+,19+,20+,25-,27-,28+,31+,33-/m0/s1 C33H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-21937 InChIKey RRHNEUNNHGSOGZ-XNAUDBNZSA-M Marvin 26.1 7 2026-09-18 -CPD-21938 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2c(C([O-])=O)c(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C34H41NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21938 InChI InChI=1S/C34H43NO11/c1-14(26(37)17(4)27(38)19(6)31-16(3)22-11-12-34(7,45-22)46-31)9-8-10-15(2)32(42)35-20-13-21(36)23-24(30(20)41)28(39)18(5)29(40)25(23)33(43)44/h8-10,13-14,16-17,19,22,26-27,31,37-40H,11-12H2,1-7H3,(H,35,42)(H,43,44)/p-2/b9-8+,15-10-/t14-,16+,17+,19+,22-,26-,27+,31+,34-/m0/s1 C34H41NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-21938 InChIKey KSQQXAPHRYWPPL-DMAGIEAQSA-L Marvin 26.1 7 2026-09-18 -CPD-21939 SMILE C[C@@H](\C=C\C=C(\C)C(O)=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H37NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21939 InChI InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1 C22H37NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21939 InChIKey GRVRRAOIXXYICO-XVBWCICRSA-N Marvin 26.1 7 2026-09-18 -CPD-21940 SMILE C[C@@H](\C=C\C=C(\CO)C([O-])=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H36NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21940 InChI InChI=1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/p-1/b7-6+,16-8-/t12-,13+,14+,15+,17-,18-,19+,20+,22-/m0/s1 C22H36NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21940 InChIKey QWSYKJZSJYRUSS-RGQYTZIJSA-M Marvin 26.1 7 2026-09-18 -CPD-21941 SMILE Cc1c(O)cc2C(=O)C=CC(=O)c2c1O C11H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-21941 InChI InChI=1S/C11H8O4/c1-5-9(14)4-6-7(12)2-3-8(13)10(6)11(5)15/h2-4,14-15H,1H3 C11H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-21941 InChIKey RGDSQYUDRQKAPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21942 SMILE Cc1c(O)cc2C(=O)C=C([O-])C(=O)c2c1O C11H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21942 InChI InChI=1S/C11H8O5/c1-4-6(12)2-5-7(13)3-8(14)11(16)9(5)10(4)15/h2-3,12,14-15H,1H3/p-1 C11H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-21942 InChIKey DVEXZXAMOKCYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-21943 SMILE C[C@H]1\C=C\C=C(\CO)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21943 InChI InChI=1S/C35H45NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,14,16-18,21,27,29-31,37-38,40,42-46H,12-13H2,1-6H3,(H,36,48)/p-2/b8-7+,15-10+,20-9-/t14-,16+,17+,18-,21+,27-,29+,30-,31+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-18 -CPD-21943 InChIKey IAOQDOADNPZWMS-BQGKYDTKSA-L Marvin 26.1 7 2026-09-18 -CPD-21945 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H51N2O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21945 InChI InChI=1S/C44H54N2O10/c1-23-12-10-9-11-13-26(4)44(56)46-38-32(18-19-45-30(8)47)42(54)36-33(43(38)55)21-29(7)41(53)37(36)40(52)28(6)20-27(5)39(51)25(3)15-17-31(48)16-14-24(2)35(50)22-34(23)49/h9-15,17,20-21,23,25,27,31,34,39,48-49,51,53H,16,18-19,22H2,1-8H3,(H,45,47)(H,46,56)/p-3/b11-9-,12-10+,17-15+,24-14+,26-13-,28-20+/t23-,25-,27-,31-,34-,39-/m0/s1 C44H51N2O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21945 InChIKey CHIKDPVEPHBPNF-ZCPMADPISA-K Marvin 26.1 7 2026-09-18 -CPD-21946 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C43H49N2O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21946 InChI InChI=1S/C43H52N2O10/c1-23-12-10-8-9-11-13-35(50)45-38-31(18-19-44-29(7)46)42(54)36-32(43(38)55)21-28(6)41(53)37(36)40(52)27(5)20-26(4)39(51)25(3)15-17-30(47)16-14-24(2)34(49)22-33(23)48/h8-15,17,20-21,23,25-26,30,33,39,47-48,51,53H,16,18-19,22H2,1-7H3,(H,44,46)(H,45,50)/p-3/b9-8-,12-10+,13-11-,17-15+,24-14+,27-20+/t23-,25-,26-,30-,33-,39-/m0/s1 C43H49N2O10 -3 Marvin 26.1 7 2026-09-18 -CPD-21946 InChIKey XACZBMXLGMJGCG-ZXPHLAJLSA-K Marvin 26.1 7 2026-09-18 -CPD-21947 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(N)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H46N2O9 -2 Marvin 26.1 7 2026-09-18 -CPD-21947 InChI InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 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2026-09-18 -CPD-21970 InChIKey YJWMFHPNMJTZFU-FMBBAJRWSA-M Marvin 26.1 7 2026-09-18 -CPD-21971 SMILE CO[C@@H]1CC([O-])=NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)C2=O C36H46N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21971 InChI InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-2/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H46N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-21971 InChIKey WWUVMHRJRCRFSL-UOZMSBJPSA-L Marvin 26.1 7 2026-09-18 -CPD-21972 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2O C36H49N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21972 InChI InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-1/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H49N2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-21972 InChIKey VVJDHJZQBGWPEQ-UOZMSBJPSA-M Marvin 26.1 7 2026-09-18 -CPD-21973 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2 C36H49N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21973 InChI InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,31-,32-,34-/m0/s1 C36H49N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21973 InChIKey WACCDLYIHBADOZ-KOPFIVEKSA-M Marvin 26.1 7 2026-09-18 -CPD-21974 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c2 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21974 InChI InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,29-,30-,33-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-21974 InChIKey JPHBJDDGVQSIGJ-SDTWVATMSA-M Marvin 26.1 7 2026-09-18 -CPD-21975 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-21975 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,25-27,30,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-21975 InChIKey BBFVITYLYUBERZ-YBGWSFHOSA-M Marvin 26.1 7 2026-09-18 -CPD-21976 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1scnc1c2 C37H48N3O6S -1 Marvin 26.1 7 2026-09-18 -CPD-21976 InChI InChI=1S/C37H49N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,23,25-27,30,32,34,42H,8-10,13,15-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H48N3O6S -1 Marvin 26.1 7 2026-09-18 -CPD-21976 InChIKey IUWNNILBVCYWQD-UTYCTNCUSA-M Marvin 26.1 7 2026-09-18 -CPD-21977 SMILE C[C@H]1[C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@@H]1O)c2 C25H33NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21977 InChI InChI=1S/C25H33NO5/c1-17-9-8-10-19-13-20(15-22(28)14-19)26-24(30)16-21(27)11-6-4-3-5-7-12-23(29)18(2)25(17)31/h3-7,9,11,13-15,18,21,23,25,27-29,31H,8,10,12,16H2,1-2H3,(H,26,30)/b4-3+,7-5+,11-6+,17-9-/t18-,21-,23-,25-/m0/s1 C25H33NO5 0 Marvin 26.1 7 2026-09-18 -CPD-21977 InChIKey KXWDPYXMNSFEBO-OOQGWFPMSA-N Marvin 26.1 7 2026-09-18 -CPD-21978 SMILE C=CCc1ccc2OCOc2c1 C10H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-21978 InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 C10H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-21978 InChIKey ZMQAAUBTXCXRIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21979 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -CPD-21979 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -CPD-21979 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-21980 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1 C32H38O12 0 Marvin 26.1 7 2026-09-18 -CPD-21980 InChI InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3 C32H38O12 0 Marvin 26.1 7 2026-09-18 -CPD-21980 InChIKey FITCDKVKQIBVRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21981 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-18 -CPD-21981 InChI InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ C31H36O11 0 Marvin 26.1 7 2026-09-18 -CPD-21981 InChIKey LCXGTSCVCJANHX-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -CPD-21982 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-18 -CPD-21982 InChI InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 C31H36O11 0 Marvin 26.1 7 2026-09-18 -CPD-21982 InChIKey DVTIDVKFFJRCAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21983 SMILE C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21983 InChI InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 C11H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-21983 InChIKey ZMELGIPFIBWPHX-GMLQCYRESA-N Marvin 26.1 7 2026-09-18 -CPD-21985 SMILE COc1cc2[C@H]3Cc4ccc(OC)c(OC)c4CN3CCc2cc1O C20H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21985 InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-21985 InChIKey BMCZTYDZHNTKPR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -CPD-21986 SMILE CC(CCO)CCCC(C)(C)O C10H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-21986 InChI InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 C10H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-21986 InChIKey FPCCDPXRNNVUOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-21987 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC[C@H](O)C1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-21987 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27,38,41H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+/t38-/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-21987 InChIKey KOTBWDXNYNTNIY-MAUNZTJLSA-N Marvin 26.1 7 2026-09-18 -CPD-21988 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@@H](CN4C=CC(=O)CC34)C2C1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21988 InChI InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/p+1/t10-,11+,13-,14?,15?/m0/s1 C15H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-21988 InChIKey WADQXAAHRPKPQW-XIPKSVHMSA-O Marvin 26.1 7 2026-09-18 -CPD-21989 SMILE COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21989 InChI InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-21989 InChIKey RBOXVHNMENFORY-DNJOTXNNSA-O Marvin 26.1 7 2026-09-18 -CPD-21990 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21990 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-21990 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-21992 SMILE [NH3+][C@@H](Cn1cncn1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-21992 InChI InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)/t4-/m0/s1 C5H8N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-21992 InChIKey XVWFTOJHOHJIMQ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-21994 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-18 -CPD-21994 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-18 -CPD-21994 InChIKey ZJVVOYPTFQEGPH-AUTSUKAISA-N Marvin 26.1 7 2026-09-18 -CPD-21997 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)C(O)\C=C\CCCCCCCCCCCCC C42H82NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21997 InChI InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/p-1/b36-34+/t39-,40?,41?/m0/s1 C42H82NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21997 InChIKey WAYLDHLWVYQNSQ-PKPYTYOASA-M Marvin 26.1 7 2026-09-18 -CPD-21998 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)[C@H](O)\C=C\[C@H](O)CCCCCCCCCCCC C42H82NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-21998 InChI InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(47)42(48)43-39(37-44)40(46)36-35-38(45)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-41,44-47H,3-34,37H2,1-2H3,(H,43,48)/p-1/b36-35+/t38-,39+,40-,41?/m1/s1 C42H82NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-21998 InChIKey GBGUSZWBYGKEBA-LIBUACOKSA-M Marvin 26.1 7 2026-09-18 -CPD-21999 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)CC[C@H](O)CCCCCCCCCCCC C42H84NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21999 InChI InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(47)43-40(38-44)41(46)37-36-39(45)34-32-30-28-26-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/p-1/t39-,40+,41-/m1/s1 C42H84NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-21999 InChIKey MRQKFXGELAJHMT-RJBDQUNGSA-M Marvin 26.1 7 2026-09-18 -CPD-22 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C36H47N7O20P -5 Marvin 26.1 7 2026-09-18 -CPD-22 InChI InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-5/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H47N7O20P -5 Marvin 26.1 7 2026-09-18 -CPD-22 InChIKey ZACHBVVMSPINJQ-XVKAKHOPSA-I Marvin 26.1 7 2026-09-18 -CPD-220 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-220 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-220 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-18 -CPD-22000 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H125NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22000 InChI InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1 C66H125NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22000 InChIKey CJKGLEVYDCRGBX-FQYIUYQHSA-N Marvin 26.1 7 2026-09-18 -CPD-22001 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H124NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22001 InChI InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/p-1/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1 C66H124NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22001 InChIKey ZGBFGAHZKZQSLG-UMCOJZBLSA-M Marvin 26.1 7 2026-09-18 -CPD-22002 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H126NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22002 InChI InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/p-1/b13-11-,31-17-/t62-,63+,66-/m0/s1 C66H126NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22002 InChIKey GCDXVKZXCQGDHC-BLCQCPAESA-M Marvin 26.1 7 2026-09-18 -CPD-22003 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22003 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22003 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 -CPD-22004 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22004 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22004 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-18 -CPD-22005 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22005 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22005 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-18 -CPD-22006 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22006 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22006 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-18 -CPD-22007 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22007 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22007 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 -CPD-22008 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22008 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22008 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 -CPD-22009 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22009 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22009 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-18 -CPD-22010 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22010 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22010 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-18 -CPD-22011 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22011 InChI InChI=1S/C53H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h40-42,46-48,52,63-64H,4-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22011 InChIKey XHVPDLOCYYOASO-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 -CPD-22012 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22012 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22012 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-18 -CPD-22013 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22013 InChI InChI=1S/C53H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-42,46-48,52,61,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t41-,42-,46-,47-,48+,52-/m1/s1 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22013 InChIKey DAQOPFRAJRHHOS-VKXZVCCPSA-I Marvin 26.1 7 2026-09-18 -CPD-22014 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22014 InChI InChI=1S/C53H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h32-33,40-42,46-48,52,63-64H,4-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22014 InChIKey MOCACKOSRPEEEY-SCJKEYIZSA-I Marvin 26.1 7 2026-09-18 -CPD-22015 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22015 InChI InChI=1S/C55H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h42-44,48-50,54,65-66H,4-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22015 InChIKey FGDUDLRWTNLBRV-GQISVJILSA-I Marvin 26.1 7 2026-09-18 -CPD-22016 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22016 InChI InChI=1S/C55H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-42,44,48-50,54,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22016 InChIKey GPWUMVPHNMYCSV-GQISVJILSA-I Marvin 26.1 7 2026-09-18 -CPD-22017 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22017 InChI InChI=1S/C55H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-44,48-50,54,63,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t43-,44-,48-,49-,50+,54-/m1/s1 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22017 InChIKey VCZBLXDGOANUID-GFTAPZNASA-I Marvin 26.1 7 2026-09-18 -CPD-22018 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22018 InChI InChI=1S/C55H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h34-35,42-44,48-50,54,65-66H,4-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22018 InChIKey DQTHNUNUDLADDL-CBDPZSJASA-I Marvin 26.1 7 2026-09-18 -CPD-22019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C36H71O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22019 InChI InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)/p-1 C36H71O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22019 InChIKey LRKATBAZQAWAGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-2202 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-2202 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14+,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-2202 InChIKey WTQYWNWRJNXDEG-RBZJEDDUSA-O Marvin 26.1 7 2026-09-18 -CPD-22020 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22020 InChI InChI=1S/C57H106N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h44-46,50-52,56,67-68H,4-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22020 InChIKey ZAVJMWAMAIAVEU-OEDQROETSA-I Marvin 26.1 7 2026-09-18 -CPD-22021 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22021 InChI InChI=1S/C57H104N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-44,46,50-52,56,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22021 InChIKey ZNYSZTGBDULOOU-OEDQROETSA-I Marvin 26.1 7 2026-09-18 -CPD-22022 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22022 InChI InChI=1S/C57H106N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-46,50-52,56,65,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t45-,46-,50-,51-,52+,56-/m1/s1 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22022 InChIKey VGSGXFXURMTRJX-AIPYJIRVSA-I Marvin 26.1 7 2026-09-18 -CPD-22023 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22023 InChI InChI=1S/C57H104N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h36-37,44-46,50-52,56,67-68H,4-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22023 InChIKey UJQYVFDCDLWGBK-GKHXNZMSSA-I Marvin 26.1 7 2026-09-18 -CPD-22024 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22024 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22024 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22025 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22025 InChI InChI=1S/C51H94N7O18P3S/c1-51(2,37-73-79(70,71)76-78(68,69)72-36-40-45(75-77(65,66)67)44(62)50(74-40)58-39-57-43-47(52)55-38-56-48(43)58)46(63)49(64)54-32-31-41(60)53-33-35-80-42(61)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-59/h38-40,44-46,50,59,62-63H,3-37H2,1-2H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22025 InChIKey XYMKIFNMGQYZCN-XFQHPCEUSA-I Marvin 26.1 7 2026-09-18 -CPD-22026 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22026 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22026 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-18 -CPD-22027 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22027 InChI InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/p+1/b14-13+/t16-,17+,18-/m1/s1 C18H38NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22027 InChIKey LUZYTSCABOWJAC-FUXYQIOVSA-O Marvin 26.1 7 2026-09-18 -CPD-22028 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H94NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22028 InChI InChI=1S/C48H95NO5/c1-2-3-4-5-6-7-27-30-33-36-39-45(52)41-42-47(53)46(44-51)49-48(54)40-37-34-31-28-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-29-32-35-38-43-50/h41-42,45-47,50-53H,2-40,43-44H2,1H3,(H,49,54)/p-1/b42-41+/t45-,46+,47-/m1/s1 C48H94NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22028 InChIKey QLQOFLVTEGHRHA-VLZBYBDGSA-M Marvin 26.1 7 2026-09-18 -CPD-22029 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H96NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22029 InChI InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/p-1/t45-,46+,48-/m0/s1 C48H96NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22029 InChIKey XCTXKJISGYZHIJ-QSYYFJFSSA-M Marvin 26.1 7 2026-09-18 -CPD-22030 SMILE [NH3+]Cc1cc([O-])no1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-22030 InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-22030 InChIKey ZJQHPWUVQPJPQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22033 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H73NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22033 InChI InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 C36H73NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22033 InChIKey KZTJQXAANJHSCE-OIDHKYIRSA-N Marvin 26.1 7 2026-09-18 -CPD-22034 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22034 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22034 InChIKey UDTSZXVRDXQARY-IOWSJCHKSA-N Marvin 26.1 7 2026-09-18 -CPD-22035 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C40H81NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22035 InChI InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1 C40H81NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22035 InChIKey SXPRAKSDHOEHIG-ZESVVUHVSA-N Marvin 26.1 7 2026-09-18 -CPD-22036 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C38H77NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22036 InChI InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1 C38H77NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22036 InChIKey ZWAUSWHRQBSECP-PQQNNWGCSA-N Marvin 26.1 7 2026-09-18 -CPD-22039 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22039 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22039 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-18 -CPD-2204 SMILE [O-]C(=N)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-2204 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6+ C11H7N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-2204 InChIKey LYAHJFZLDZDIOH-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 -CPD-22040 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22040 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22040 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-18 -CPD-22041 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22041 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22041 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-18 -CPD-22043 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22043 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22043 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-18 -CPD-22044 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22044 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22044 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-18 -CPD-22045 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22045 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22045 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-18 -CPD-22046 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22046 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22046 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 -CPD-22047 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O C26H49O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22047 InChI InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/p-1/b10-9- C26H49O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22047 InChIKey RQIDQEBURXNDKG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-22048 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22048 InChI InChI=1S/C47H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h11-12,33-34,36,40-42,46,58-59H,4-10,13-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22048 InChIKey XHIGCFNGQSDOKD-UNLUTKPOSA-I Marvin 26.1 7 2026-09-18 -CPD-22049 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22049 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22049 InChIKey TYFVXOCUXRMKNU-UJPMCPLMSA-I Marvin 26.1 7 2026-09-18 -CPD-2205 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-2205 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-2205 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -CPD-22050 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22050 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4-7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22050 InChIKey FCIONXKOCVLWKE-UJPMCPLMSA-I Marvin 26.1 7 2026-09-18 -CPD-22051 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22051 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22051 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 -CPD-22052 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22052 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22052 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-18 -CPD-22053 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22053 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22053 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 -CPD-22054 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22054 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22054 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-18 -CPD-22055 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H97NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22055 InChI InChI=1S/C48H97NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h46-47,50-52H,2-45H2,1H3,(H,49,53)/t46-,47+/m0/s1 C48H97NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22055 InChIKey ADYHEXFRPAZRDF-KBRGEABDSA-N Marvin 26.1 7 2026-09-18 -CPD-22056 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H127NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22056 InChI InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1 C66H127NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22056 InChIKey MQTCNSAXDVIJRQ-WQNRZITFSA-N Marvin 26.1 7 2026-09-18 -CPD-22070 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22071 SMILE CC([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22071 InChI InChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22071 InChIKey ZQQHXJCIFGMUPY-SFHVURJKSA-O Marvin 26.1 7 2026-09-18 -CPD-22072 SMILE CCC(C)C(O)C(CC(C)CCCCCC(O)C(O)CC(O)C[NH3+])OC(=O)CC(CC([O-])=O)C([O-])=O C25H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22072 InChI InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/p-1 C25H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22072 InChIKey YKGILJZVMMTMQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22075 SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C20H44NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22075 InChI InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1 C20H44NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22075 InChIKey UQAUXYMLKGFKBX-ZCNNSNEGSA-O Marvin 26.1 7 2026-09-18 -CPD-22077 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-22077 InChI InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-22077 InChIKey FUZOZPRKGAXGOB-WDSKDSINSA-L Marvin 26.1 7 2026-09-18 -CPD-22079 SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22079 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22079 InChIKey RTQVJTLVVBJRJG-NZDSQIAKSA-O Marvin 26.1 7 2026-09-18 -CPD-22081 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-22081 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-22081 InChIKey WQXXXVRAFAKQJM-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -CPD-22083 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22083 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22083 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-18 -CPD-22084 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22084 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22084 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-18 -CPD-22085 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22085 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22085 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-18 -CPD-22086 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22086 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22086 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-18 -CPD-22088 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O17 0 Marvin 26.1 7 2026-09-18 -CPD-22088 InChI InChI=1S/C36H36O17/c1-15-33(53-27(42)9-4-16-2-6-18(37)7-3-16)30(45)32(47)35(49-15)48-14-26-28(43)29(44)31(46)36(52-26)51-25-13-20-22(40)11-19(38)12-24(20)50-34(25)17-5-8-21(39)23(41)10-17/h2-13,15,26,28-33,35-36,43-47H,14H2,1H3,(H4-,37,38,39,40,41,42)/t15-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O17 0 Marvin 26.1 7 2026-09-18 -CPD-22088 InChIKey LNLGEHRBUSXXKT-DBOJUAHKSA-N Marvin 26.1 7 2026-09-18 -CPD-22089 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O18 0 Marvin 26.1 7 2026-09-18 -CPD-22089 InChI InChI=1S/C36H36O18/c1-14-33(54-26(42)7-4-15-2-5-17(37)6-3-15)30(46)32(48)35(50-14)49-13-25-28(44)29(45)31(47)36(53-25)52-24-12-19-20(39)10-18(38)11-23(19)51-34(24)16-8-21(40)27(43)22(41)9-16/h2-12,14,25,28-33,35-36,44-48H,13H2,1H3,(H5-,37,38,39,40,41,42,43)/t14-,25+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O18 0 Marvin 26.1 7 2026-09-18 -CPD-22089 InChIKey ZHAHYPSCTKDQEC-AYJKEVOISA-N Marvin 26.1 7 2026-09-18 -CPD-2209 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-2209 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-18 -CPD-2209 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-18 -CPD-22090 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O23 0 Marvin 26.1 7 2026-09-18 -CPD-22090 InChI InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O23 0 Marvin 26.1 7 2026-09-18 -CPD-22090 InChIKey YLRJRFOZRJMCAN-HELXGBBCSA-N Marvin 26.1 7 2026-09-18 -CPD-22091 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O22 0 Marvin 26.1 7 2026-09-18 -CPD-22091 InChI InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-18 -CPD-22091 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-18 -CPD-22092 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-18 -CPD-22092 InChI InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O22 0 Marvin 26.1 7 2026-09-18 -CPD-22092 InChIKey HSCDIYSCENTRGJ-KFKDDKPBSA-N Marvin 26.1 7 2026-09-18 -CPD-22093 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O23 0 Marvin 26.1 7 2026-09-18 -CPD-22093 InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O23 0 Marvin 26.1 7 2026-09-18 -CPD-22093 InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-N Marvin 26.1 7 2026-09-18 -CPD-22094 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H50O23 0 Marvin 26.1 7 2026-09-18 -CPD-22094 InChI InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 C44H50O23 0 Marvin 26.1 7 2026-09-18 -CPD-22094 InChIKey DGGWHUCHBQNSNH-OQRRKOMRSA-N Marvin 26.1 7 2026-09-18 -CPD-22095 SMILE C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22095 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22095 InChIKey OSELKOCHBMDKEJ-JUGJNGJRSA-N Marvin 26.1 7 2026-09-18 -CPD-22096 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-22096 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-22096 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-18 -CPD-22098 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22098 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/p-1/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30+,31-/m0/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22098 InChIKey SWQMIWNGQFKYLI-VDVMQYDQSA-M Marvin 26.1 7 2026-09-18 -CPD-22099 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22099 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/p-1/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22099 InChIKey GMNDCAIERWSPRH-UFZWJVBJSA-M Marvin 26.1 7 2026-09-18 -CPD-221 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-221 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-221 InChIKey GUBGYTABKSRVRQ-LNCRCTFVSA-N Marvin 26.1 7 2026-09-18 -CPD-22101 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22101 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h19-21,23-25,27,30H,1,8-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,27-,28+,29-/m0/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22101 InChIKey PXXNMGZTESSBFJ-UFMHMSNJSA-N Marvin 26.1 7 2026-09-18 -CPD-22102 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c2 C29H41N2O6 1 Marvin 26.1 7 2026-09-18 -CPD-22102 InChI InChI=1S/C29H40N2O6/c1-19-11-10-12-22-15-23(17-24(32)16-22)31-27(33)18-25(36-4)13-8-6-5-7-9-14-26(20(2)28(19)34)37-29(35)21(3)30/h5-9,11,13,15-17,20-21,25-26,28,32,34H,10,12,14,18,30H2,1-4H3,(H,31,33)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,25-,26-,28-/m0/s1 C29H41N2O6 1 Marvin 26.1 7 2026-09-18 -CPD-22102 InChIKey ADQGQEUWGRXNGK-QGENJUPPSA-O Marvin 26.1 7 2026-09-18 -CPD-22104 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22104 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22104 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-18 -CPD-22105 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22105 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22105 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-18 -CPD-22106 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=C[C@H](O)C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22106 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,13-14,16-17,20-22,26,36,38-39H,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22106 InChIKey MXXWEHYJIDLTAU-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 -CPD-22107 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22107 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22107 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-18 -CPD-22108 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22108 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22108 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-18 -CPD-22109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCC=C1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22109 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6,14-17,20-22,26,37-38H,3,5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22109 InChIKey OXFBBNPRTRCOFE-CRVKRRNDSA-I Marvin 26.1 7 2026-09-18 -CPD-22115 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c1SCC([O-])=[NH+]c1c2 C31H42N3O6S 1 Marvin 26.1 7 2026-09-18 -CPD-22115 InChI InChI=1S/C31H41N3O6S/c1-19-11-10-12-22-15-23(16-25-30(22)41-18-28(36)34-25)33-27(35)17-24(39-4)13-8-6-5-7-9-14-26(20(2)29(19)37)40-31(38)21(3)32/h5-9,11,13,15-16,20-21,24,26,29,37H,10,12,14,17-18,32H2,1-4H3,(H,33,35)(H,34,36)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,24-,26-,29-/m0/s1 C31H42N3O6S 1 Marvin 26.1 7 2026-09-18 -CPD-22115 InChIKey ZAHBZKDHESXOLF-FTRMBGFOSA-O Marvin 26.1 7 2026-09-18 -CPD-22116 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c1SCC([O-])=[NH+]c1c2 C28H36N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-22116 InChI InChI=1S/C28H36N2O5S/c1-18-10-9-11-20-14-21(15-23-28(20)36-17-26(33)30-23)29-25(32)16-22(35-3)12-7-5-4-6-8-13-24(31)19(2)27(18)34/h4-8,10,12,14-15,19,22,24,27,31,34H,9,11,13,16-17H2,1-3H3,(H,29,32)(H,30,33)/b5-4+,8-6+,12-7+,18-10-/t19-,22-,24-,27-/m0/s1 C28H36N2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-22116 InChIKey XSKOFAVSVYPXRB-KUFBRKRESA-N Marvin 26.1 7 2026-09-18 -CPD-22117 SMILE CC\C=C\CC([O-])=O C6H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22117 InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/p-1/b4-3+ C6H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22117 InChIKey XXHDAWYDNSXJQM-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -CPD-22118 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22118 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22118 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I Marvin 26.1 7 2026-09-18 -CPD-22119 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c2 C26H35NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22119 InChI InChI=1S/C26H35NO5/c1-18-10-9-11-20-14-21(16-22(28)15-20)27-25(30)17-23(32-3)12-7-5-4-6-8-13-24(29)19(2)26(18)31/h4-8,10,12,14-16,19,23-24,26,28-29,31H,9,11,13,17H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,18-10-/t19-,23-,24-,26-/m0/s1 C26H35NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22119 InChIKey RRGRSZXGHYXFPP-YGEUVPIJSA-N Marvin 26.1 7 2026-09-18 -CPD-22120 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-22120 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-22120 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-18 -CPD-22122 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22122 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,25-26,30,32,35,44H,8-10,13,16-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22122 InChIKey BJYFOFMARFGKDS-YBGWSFHOSA-N Marvin 26.1 7 2026-09-18 -CPD-22123 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c1SCC([O-])=[NH+]c1c2 C36H48N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-22123 InChI InChI=1S/C36H49N3O7S/c1-22(2)17-31(40)37-25(5)36(44)46-30-16-11-9-7-8-10-15-28(45-6)20-32(41)38-27-18-26(14-12-13-23(3)34(43)24(30)4)35-29(19-27)39-33(42)21-47-35/h7-11,13,15,18-19,22,24-25,28,30,34,43H,12,14,16-17,20-21H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,28-,30-,34-/m0/s1 C36H48N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-22123 InChIKey JQZBWXMCDNGWGJ-UQNYJZPWSA-M Marvin 26.1 7 2026-09-18 -CPD-22124 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)cc1[NH+]=C([O-])CSc21 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-22124 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-21,25-26,28-29,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-18 -CPD-22124 InChIKey IAYXQFTZWGRHNP-LOCFHCADSA-M Marvin 26.1 7 2026-09-18 -CPD-22125 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)cc1[NH+]=C([O-])CSc21 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22125 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,16,18,20-21,25-26,29,32,35,44H,8-10,13,15,17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22125 InChIKey XQHVBFUKCIDZDI-LOCFHCADSA-N Marvin 26.1 7 2026-09-18 -CPD-22126 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1scnc1c2 C37H47N3O6S 0 Marvin 26.1 7 2026-09-18 -CPD-22126 InChI InChI=1S/C37H47N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,23,25-26,30,32,34,42H,8-10,13,16-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H47N3O6S 0 Marvin 26.1 7 2026-09-18 -CPD-22126 InChIKey DIEVUXIEKNSRKJ-UTYCTNCUSA-N Marvin 26.1 7 2026-09-18 -CPD-22127 SMILE CCC(C)C([O-])=N[C@H](C)C(=O)O[C@H]1C\C=C\C=C\C=C\[C@@H](CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@H]1C)c2)OC C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-22127 InChI InChI=1S/C34H48N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h8-12,14,16,18-20,22,24-25,29-30,32,37,39H,7,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/p-1/b9-8+,12-10+,16-11+,23-14-/t22?,24-,25+,29-,30-,32-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-22127 InChIKey UCWPFJPJRPFKOD-AVIGUANOSA-M Marvin 26.1 7 2026-09-18 -CPD-22128 SMILE COC1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O C50H74O14 0 Marvin 26.1 7 2026-09-18 -CPD-22128 InChI InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38?,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 C50H74O14 0 Marvin 26.1 7 2026-09-18 -CPD-22128 InChIKey QLFZZSKTJWDQOS-DLZZRMBFSA-N Marvin 26.1 7 2026-09-18 -CPD-22129 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22129 InChI InChI=1S/C46H76N7O24P3S/c1-26(28(3)54)12-11-13-29-21-72-40(37(60)36(29)59)35(58)27(2)20-32(56)71-18-10-8-6-7-9-14-33(57)81-19-17-48-31(55)15-16-49-44(63)41(62)46(4,5)23-74-80(69,70)77-79(67,68)73-22-30-39(76-78(64,65)66)38(61)45(75-30)53-25-52-34-42(47)50-24-51-43(34)53/h11-12,20,24-26,28-30,35-41,45,54,58-62H,6-10,13-19,21-23H2,1-5H3,(H,48,55)(H,49,63)(H,67,68)(H,69,70)(H2,47,50,51)(H2,64,65,66)/p-5/b12-11+,27-20+/t26-,28+,29+,30-,35-,36-,37-,38-,39-,40+,41+,45-/m1/s1 C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22129 InChIKey UMKIIOMABRQVQM-XPVVAMQHSA-I Marvin 26.1 7 2026-09-18 -CPD-22130 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-22130 InChI InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-22130 InChIKey RXPPOAQPYLFCAS-WXPWFURYSA-N Marvin 26.1 7 2026-09-18 -CPD-22131 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C30H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22131 InChI InChI=1S/C30H50O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h19-24,31H,7-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1 C30H49O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22131 InChIKey ZKSALBYCUMOUDO-TWOGUOSYSA-M Marvin 26.1 7 2026-09-18 -CPD-22132 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22132 InChI InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-23,25H,7-18H2,1-6H3/t20-,21+,22-,23+,25+,26-,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-18 -CPD-22132 InChIKey MCZKAQHKWYEXEU-XJXRDSNCSA-N Marvin 26.1 7 2026-09-18 -CPD-22136 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22136 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22136 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-18 -CPD-22137 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-22137 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-22137 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-18 -CPD-22139 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-18 -CPD-22139 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,19-21,23-24,27,30H,1,8-12,14-17H2,2-7H3/t19-,20+,21-,23+,24-,27-,28+,29-/m0/s1 C29H46O 0 Marvin 26.1 7 2026-09-18 -CPD-22139 InChIKey XMACHBCVXCCTCF-BKFTWGLRSA-N Marvin 26.1 7 2026-09-18 -CPD-22140 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22140 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22140 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -CPD-22141 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C14H30N9O8PS -2 Marvin 26.1 7 2026-09-18 -CPD-22141 InChI InChI=1S/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31)/p-2/t8-,9-,10-,32?/m0/s1 C14H30N9O8PS -2 Marvin 26.1 7 2026-09-18 -CPD-22141 InChIKey KZAQHGKHXDWFOQ-SKTDGYGZSA-L Marvin 26.1 7 2026-09-18 -CPD-22142 SMILE NP(=O)(NCCC[C@H]([NH3+])C([O-])=O)NS([O-])(=O)=O C5H14N4O6PS -1 Marvin 26.1 7 2026-09-18 -CPD-22142 InChI InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p-1/t4-,16?/m0/s1 C5H14N4O6PS -1 Marvin 26.1 7 2026-09-18 -CPD-22142 InChIKey MDGVOXPIIICZEK-JWNGCDDMSA-M Marvin 26.1 7 2026-09-18 -CPD-22143 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 -CPD-22143 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-18 -CPD-22143 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-18 -CPD-22144 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1O)N23 C15H22N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-22144 InChI InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/p+1/t7-,8+,10+,11-,12+/m1/s1 C15H22N5O3 1 Marvin 26.1 7 2026-09-18 -CPD-22144 InChIKey HKUZFYRVEQYWCO-GATYQTQLSA-O Marvin 26.1 7 2026-09-18 -CPD-22145 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22145 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-18 -CPD-22145 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-18 -CPD-22146 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[NH2+][C@@H]12 C56H94NO28 1 Marvin 26.1 7 2026-09-18 -CPD-22146 InChI InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1 C56H94NO28 1 Marvin 26.1 7 2026-09-18 -CPD-22146 InChIKey VEGRZKJXOJWSKN-BIINKXCNSA-O Marvin 26.1 7 2026-09-18 -CPD-22148 SMILE CSCC[C@H](N=C([O-])[C@H](CO)N=C([O-])[C@@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C(C)[O-])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCCC1C([O-])=N[C@@H](C(C)C)C([O-])=N C77H98N21O19S -11 Marvin 26.1 7 2026-09-18 -CPD-22148 InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/p-11/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61?,64-/m0/s1 C77H98N21O19S -11 Marvin 26.1 7 2026-09-18 -CPD-22148 InChIKey WHNFPRLDDSXQCL-SYVFTHBTSA-C Marvin 26.1 7 2026-09-18 -CPD-22149 SMILE COc1cc2CC[NH2+]Cc2cc1OC C11H16NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22149 InChI InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22149 InChIKey CEIXWJHURKEBMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-22150 SMILE COc1cc2CC[NH+](C)Cc2cc1OC C12H18NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22150 InChI InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22150 InChIKey TXPPKWZEHFNZOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-22151 SMILE COc1cc2C[C@H]3[NH2+][C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22151 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1/t15-,16-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22151 InChIKey SRSPZLZVGPJHJH-HZPDHXFCSA-O Marvin 26.1 7 2026-09-18 -CPD-22152 SMILE COc1cc2C[C@@H]3[NH2+][C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22152 InChI 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InChI=1S/C42H64O16/c1-23(43)31-20-28-16-25(17-34(46)53-10)36(48)42(51,58-28)39(5,6)12-11-27-13-24(15-33(45)52-9)14-30(54-27)22-41(50)40(7,8)32(56-37(49)38(2,3)4)21-29(57-41)18-26(44)19-35(47)55-31/h11-12,15,17,23,26-32,36,43-44,48,50-51H,13-14,16,18-22H2,1-10H3/b12-11+,24-15+,25-17+/t23-,26-,27+,28+,29-,30+,31-,32+,36+,41+,42-/m1/s1 C42H64O16 0 Marvin 26.1 7 2026-09-18 -CPD-22175 InChIKey HHANMGRRDYCISA-HWCKPRLCSA-N Marvin 26.1 7 2026-09-18 -CPD-22176 SMILE CCC(O)\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O18 0 Marvin 26.1 7 2026-09-18 -CPD-22176 InChI InChI=1S/C47H68O18/c1-10-31(50)13-11-12-14-39(52)63-43-30(21-41(54)59-9)20-34-24-37(27(2)48)62-42(55)23-32(51)22-35-25-38(60-28(3)49)45(6,7)46(56,64-35)26-36-18-29(19-40(53)58-8)17-33(61-36)15-16-44(4,5)47(43,57)65-34/h11-16,19,21,27,31-38,43,48,50-51,56-57H,10,17-18,20,22-26H2,1-9H3/b13-11+,14-12+,16-15+,29-19+,30-21+/t27-,31?,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O18 0 Marvin 26.1 7 2026-09-18 -CPD-22176 InChIKey FHGLMEYTRPWSLO-YMHKSPTMSA-N Marvin 26.1 7 2026-09-18 -CPD-22177 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O C42H62O14 0 Marvin 26.1 7 2026-09-18 -CPD-22177 InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1 C42H62O14 0 Marvin 26.1 7 2026-09-18 -CPD-22177 InChIKey QMDQQCXRPALIRV-KPIQITSKSA-N Marvin 26.1 7 2026-09-18 -CPD-22178 SMILE COC(=O)CC1=CC2O[C@@H](C1)C[C@@H](OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]3C\C(C[C@@H](O3)\C=C\C2(C)C)=C\C(=O)OC)O1)[C@@H](C)O C42H64O14 0 Marvin 26.1 7 2026-09-18 -CPD-22178 InChI InChI=1S/C42H64O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-17,24,27-34,43-44,49H,13-15,18-23H2,1-10H3/b12-11+,25-17+/t24-,27-,28+,29+,30-,31+,32-,33?,34+,42+/m1/s1 C42H64O14 0 Marvin 26.1 7 2026-09-18 -CPD-22178 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InChI=1S/C27H43NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-18,20-23,25,30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,20+,21-,22-,23-,25+,27-/m1/s1 C27H42NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22180 InChIKey YEOHBVHDIRWTMZ-UGJMJYKZSA-M Marvin 26.1 7 2026-09-18 -CPD-22181 SMILE C[C@H]1O[C@@](O)(CC([O-])=NC[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)CC(=C)[C@H]1C C21H36NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-22181 InChI InChI=1S/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/p-1/t13-,14-,15+,16+,17-,18-,21-/m1/s1 C21H36NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-22181 InChIKey YWJZKKGHAWXBLL-QLCFXWRVSA-M Marvin 26.1 7 2026-09-18 -CPD-22182 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@@]1(O)CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22182 InChI InChI=1S/C24H43NO9/c1-13-11-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)17-10-18(26)23(4,5)19(33-17)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22182 InChIKey NNNVJFAPLNIYPF-FQZCGRDXSA-M Marvin 26.1 7 2026-09-18 -CPD-22183 SMILE COC[C@H](C[C@H]1O[C@@H](CC(=O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22183 InChI InChI=1S/C25H43NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-18,20-21,23,28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,20-,21-,23+,25-/m1/s1 C25H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22183 InChIKey XWFDVJNZERXRSB-KHWGNZPASA-M Marvin 26.1 7 2026-09-18 -CPD-22184 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C(\[O-])=N\C=C\C(C)[C@@H](O)C(C)C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N C26H39N4O8 -3 Marvin 26.1 7 2026-09-18 -CPD-22184 InChI InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/p-3/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1 C26H39N4O8 -3 Marvin 26.1 7 2026-09-18 -CPD-22184 InChIKey VANNEGUZJFATRF-ZXJKYMOHSA-K Marvin 26.1 7 2026-09-18 -CPD-22185 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@@H](O)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O1 C22H38NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22185 InChI InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/p-1/t12-,13-,14+,15+,16-,17-,18-,19+,22-/m1/s1 C22H38NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22185 InChIKey VAHWJODAAILOLJ-FJWSZNLPSA-M Marvin 26.1 7 2026-09-18 -CPD-22186 SMILE CO[C@H](CO)C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22186 InChI InChI=1S/C24H43NO9/c1-13-11-24(32-8,34-15(3)14(13)2)20(28)21(29)25-22(31-7)17-10-18(27)23(4,5)19(33-17)9-16(12-26)30-6/h14-20,22,26-28H,1,9-12H2,2-8H3,(H,25,29)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22186 InChIKey RYMNJJUXEZDWPS-FQZCGRDXSA-M Marvin 26.1 7 2026-09-18 -CPD-22187 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H46NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-22187 InChI InChI=1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1 C31H46NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-22187 InChIKey BNNIEBYABSNREN-CYRUSRGFSA-M Marvin 26.1 7 2026-09-18 -CPD-22188 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H44NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-22188 InChI InChI=1S/C31H45NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-23,25,27,29,33-35,37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,25-,27+,29+/m1/s1 C31H44NO11 -1 Marvin 26.1 7 2026-09-18 -CPD-22188 InChIKey MSZITYUGWBXQOC-BTSGJVQSSA-M Marvin 26.1 7 2026-09-18 -CPD-22190 SMILE CO[C@H](CO)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C25H42NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22190 InChI InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/p-1/t14-,15-,16+,17-,18+,19-,20-,21-,23+,25-/m1/s1 C25H42NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22190 InChIKey AAABMNXUOFPYQK-DJKHTABZSA-M Marvin 26.1 7 2026-09-18 -CPD-22191 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@H]1O[C@H](CO)C(C)(C)[C@H](O)[C@H]1O C20H34NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-22191 InChI InChI=1S/C20H35NO8/c1-10-7-20(27-6,29-12(3)11(10)2)17(25)18(26)21-8-13-15(23)16(24)19(4,5)14(9-22)28-13/h11-17,22-25H,1,7-9H2,2-6H3,(H,21,26)/p-1/t11-,12-,13-,14-,15+,16-,17-,20-/m1/s1 C20H34NO8 -1 Marvin 26.1 7 2026-09-18 -CPD-22191 InChIKey DCZMMILMODFEMS-AUYDAGNDSA-M Marvin 26.1 7 2026-09-18 -CPD-22192 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@H]1OCO[C@@H]2[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]12 C23H38NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22192 InChI InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)/p-1/t12-,13-,14+,15-,16+,17-,18-,19-,21+,23-/m1/s1 C23H38NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22192 InChIKey MPSRCJWTLGCJFM-GBFCGSDTSA-M Marvin 26.1 7 2026-09-18 -CPD-22193 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CO)C1(C)C C22H36NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22193 InChI InChI=1S/C22H37NO9/c1-11-8-22(28-7,32-13(3)12(11)2)17(25)19(26)23-20-16-15(29-10-30-20)18(27-6)21(4,5)14(9-24)31-16/h12-18,20,24-25H,1,8-10H2,2-7H3,(H,23,26)/p-1/t12-,13-,14-,15+,16-,17-,18-,20+,22-/m1/s1 C22H36NO9 -1 Marvin 26.1 7 2026-09-18 -CPD-22193 InChIKey OBDAALQFQJRDKI-MTWQOCFNSA-M Marvin 26.1 7 2026-09-18 -CPD-22194 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCCC(O)O2)C1(C)C C27H44NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22194 InChI InChI=1S/C27H45NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-23,25,29-30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,19?,20+,21-,22-,23-,25+,27-/m1/s1 C27H44NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22194 InChIKey KRUGJXMIOXHJEU-VVYDIQHDSA-M Marvin 26.1 7 2026-09-18 -CPD-22196 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCC(=O)O2)C1(C)C C26H40NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22196 InChI InChI=1S/C26H41NO10/c1-13-11-26(32-7,37-15(3)14(13)2)21(29)23(30)27-24-20-19(33-12-34-24)22(31-6)25(4,5)17(36-20)10-16-8-9-18(28)35-16/h14-17,19-22,24,29H,1,8-12H2,2-7H3,(H,27,30)/p-1/t14-,15-,16-,17-,19+,20-,21-,22-,24+,26-/m1/s1 C26H40NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22196 InChIKey QLDOXRUFJHMOHG-TUKKCKGYSA-M Marvin 26.1 7 2026-09-18 -CPD-22197 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCO)C1(C)C C27H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22197 InChI InChI=1S/C27H47NO10/c1-15-13-27(34-7,38-17(3)16(15)2)22(31)24(32)28-25-21-20(35-14-36-25)23(33-6)26(4,5)19(37-21)12-18(30)10-8-9-11-29/h16-23,25,29-31H,1,8-14H2,2-7H3,(H,28,32)/p-1/t16-,17-,18-,19-,20+,21-,22-,23-,25+,27-/m1/s1 C27H46NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-22197 InChIKey AHTAOAFUYYVTGB-JANQJJKJSA-M Marvin 26.1 7 2026-09-18 -CPD-22198 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H47NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22198 InChI InChI=1S/C31H49NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-22,24-27,29,33,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H47NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22198 InChIKey GOTSPIQWNXNTJN-DBDVOEHXSA-L Marvin 26.1 7 2026-09-18 -CPD-22199 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CC(=O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22199 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-20,22,24-27,29,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22199 InChIKey GSZPCYDVSQSFCR-MORDQCKUSA-L Marvin 26.1 7 2026-09-18 -CPD-22200 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C([O-])=O)C1(C)C C33H49NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22200 InChI InChI=1S/C33H51NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h8-10,12,14,16,21-24,26-29,31,35,38H,1,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b9-8+,12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H49NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22200 InChIKey YHLFCZDARSKZMF-KDCVIZGGSA-L Marvin 26.1 7 2026-09-18 -CPD-22201 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCC\C=C\C=C\C([O-])=O)C1(C)C C33H51NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22201 InChI InChI=1S/C33H53NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h10,12,14,16,21-24,26-29,31,35,38H,1,8-9,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H51NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22201 InChIKey GPXPURZFBZDABC-ATXVUWGDSA-L Marvin 26.1 7 2026-09-18 -CPD-22202 SMILE CO[C@@H](C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)\C=C\C\C=C\C=C\C([O-])=O C32H47NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22202 InChI InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/p-2/b11-9+,14-12+,15-13+/t20-,21-,22-,23-,25+,26-,27-,28-,30+,32-/m1/s1 C32H47NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22202 InChIKey PSOMSXIQCPHRCJ-HIXQHMBUSA-L Marvin 26.1 7 2026-09-18 -CPD-22203 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)\C=C\C\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22203 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10-14,19-22,24-27,29,33,36H,1,9,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,13-11+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-18 -CPD-22203 InChIKey LMFMOBJDPHWCJT-PAVAIJQVSA-L Marvin 26.1 7 2026-09-18 -CPD-22206 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C37H60N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-22206 InChI InChI=1S/C37H61N5O12/c1-21-19-37(50-7,54-23(3)22(21)2)30(45)32(46)42-33-29-28(51-20-52-33)31(49-6)36(4,5)26(53-29)18-24(43)14-11-9-8-10-12-16-27(44)41-25(34(47)48)15-13-17-40-35(38)39/h8,10,12,16,22-26,28-31,33,43,45H,1,9,11,13-15,17-20H2,2-7H3,(H,41,44)(H,42,46)(H,47,48)(H4,38,39,40)/p-1/b10-8+,16-12+/t22-,23-,24-,25+,26-,28+,29+,30-,31-,33+,37-/m1/s1 C37H60N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-22206 InChIKey AXVYUJOZRMCOOU-KRDBYCOVSA-M Marvin 26.1 7 2026-09-18 -CPD-2221 SMILE C\N=C(/C)[C@H](O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-2221 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-18 -CPD-2221 InChIKey WJOBFSVTSCWIDG-NGPGYTDTSA-N Marvin 26.1 7 2026-09-18 -CPD-22210 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H]2CC[C@H](O)C(O2)C(=O)\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H59N5O14 -2 Marvin 26.1 7 2026-09-18 -CPD-22210 InChI InChI=1S/C39H61N5O14/c1-20-18-39(53-7,58-22(3)21(20)2)32(48)34(49)44-35-31-30(54-19-55-35)33(52-6)38(4,5)27(57-31)17-23-14-15-26(46)29(56-23)25(45)12-8-9-13-28(47)43-24(36(50)51)11-10-16-42-37(40)41/h8-9,12-13,21-24,26-27,29-33,35,46,48H,1,10-11,14-19H2,2-7H3,(H,43,47)(H,44,49)(H,50,51)(H4,40,41,42)/p-2/b12-8+,13-9+/t21-,22-,23-,24+,26+,27-,29?,30+,31+,32-,33-,35+,39-/m1/s1 C39H59N5O14 -2 Marvin 26.1 7 2026-09-18 -CPD-22210 InChIKey VDRCSBQXNGQNBW-BQGVFEKPSA-L Marvin 26.1 7 2026-09-18 -CPD-22211 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-18 -CPD-22211 InChI InChI=1S/C39H65N5O11/c1-24-23-39(53-8,55-26(3)25(24)2)33(47)34(48)44-35(52-7)29-22-30(51-6)38(4,5)31(54-29)21-27(45)17-14-12-10-9-11-13-15-19-32(46)43-28(36(49)50)18-16-20-42-37(40)41/h9-11,13,15,19,25-31,33,35,45,47H,1,12,14,16-18,20-23H2,2-8H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b10-9+,13-11+,19-15+/t25-,26-,27-,28+,29+,30-,31-,33-,35+,39-/m1/s1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-18 -CPD-22211 InChIKey ZQCDNFWZISLSIM-PDMVNZJUSA-M Marvin 26.1 7 2026-09-18 -CPD-22212 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@@H]1C[C@H](O)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-18 -CPD-22212 InChI InChI=1S/C37H61N5O10/c1-23-21-37(50-6,52-25(3)24(23)2)32(46)33(47)41-22-27-20-29(44)36(4,5)30(51-27)19-26(43)15-12-10-8-7-9-11-13-17-31(45)42-28(34(48)49)16-14-18-40-35(38)39/h7-9,11,13,17,24-30,32,43-44,46H,1,10,12,14-16,18-22H2,2-6H3,(H,41,47)(H,42,45)(H,48,49)(H4,38,39,40)/p-2/b8-7+,11-9+,17-13+/t24-,25-,26-,27+,28+,29+,30-,32-,37-/m1/s1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-18 -CPD-22212 InChIKey SCSOGTFLRGRNKB-ONWQKTSHSA-L Marvin 26.1 7 2026-09-18 -CPD-22213 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@@]3(O)CC(=C)[C@@H](C)[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C38H60N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-22213 InChI InChI=1S/C38H61N5O12/c1-22-20-38(50,55-24(3)23(22)2)31(46)33(47)43-34-30-29(52-21-53-34)32(51-6)37(4,5)27(54-30)19-25(44)15-12-10-8-7-9-11-13-17-28(45)42-26(35(48)49)16-14-18-41-36(39)40/h7-9,11,13,17,23-27,29-32,34,44,46,50H,1,10,12,14-16,18-21H2,2-6H3,(H,42,45)(H,43,47)(H,48,49)(H4,39,40,41)/p-1/b8-7+,11-9+,17-13+/t23-,24-,25-,26+,27-,29+,30+,31-,32-,34+,38-/m1/s1 C38H60N5O12 -1 Marvin 26.1 7 2026-09-18 -CPD-22213 InChIKey XXPKXSKJNMBYRZ-CNPVEUJNSA-M Marvin 26.1 7 2026-09-18 -CPD-22214 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)O1 C31H49NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-22214 InChI InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/p-2/b11-9+,15-13+/t20-,21-,22-,23+,24-,25-,27-,29+,31-/m1/s1 C31H49NO10 -2 Marvin 26.1 7 2026-09-18 -CPD-22214 InChIKey DOERNKDPZZWHPM-QTDQEMFMSA-L Marvin 26.1 7 2026-09-18 -CPD-22217 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO C23H40O3 0 Marvin 26.1 7 2026-09-18 -CPD-22217 InChI InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H40O3 0 Marvin 26.1 7 2026-09-18 -CPD-22217 InChIKey CUJUUWXZAQHCNC-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -CPD-22218 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC[NH3+] C22H38NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22218 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/b7-6-,10-9-,13-12-,16-15- C22H38NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22218 InChIKey DLHLOYYQQGSXCC-DOFZRALJSA-O Marvin 26.1 7 2026-09-18 -CPD-22219 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCc1ccc(O)c(O)c1 C28H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22219 InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/p-1/b7-6-,10-9-,13-12-,16-15- C28H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22219 InChIKey MVVPIAAVGAWJNQ-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -CPD-2222 SMILE O[C@H](Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-2222 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-2222 InChIKey JVGVDSSUAVXRDY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -CPD-22220 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-22220 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-22220 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-18 -CPD-22221 SMILE [NH3+][C@@H](CO)C(=O)CCCCCCCCCCCCCCC[*] C18H37NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22222 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-22222 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-22222 InChIKey XBFQFMCUPHZKTI-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 -CPD-22224 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C29H46O18P3 -5 Marvin 26.1 7 2026-09-18 -CPD-22224 InChI InChI=1S/C29H51O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)44-22(20-30)21-43-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38,39)40/h6-7,9-10,12-13,15-16,22,24-30,32-34H,2-5,8,11,14,17-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/p-5/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25+,26+,27-,28-,29-/m1/s1 C29H46O18P3 -5 Marvin 26.1 7 2026-09-18 -CPD-22224 InChIKey GLUKSHUXVWQCSZ-XGEBHBQISA-I Marvin 26.1 7 2026-09-18 -CPD-22225 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-22225 InChI InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17?,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-22225 InChIKey DXWHOKCXBGLTMQ-IGTOTMRRSA-N Marvin 26.1 7 2026-09-18 -CPD-22226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-22226 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-18 -CPD-22226 InChIKey BDCFJMBXZCIVRH-NZRYSPDRSA-L Marvin 26.1 7 2026-09-18 -CPD-22227 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-22227 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-18 -CPD-22227 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-18 -CPD-22228 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-22228 InChI InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1 C41H72O5 0 Marvin 26.1 7 2026-09-18 -CPD-22228 InChIKey NSXLMTYRMFVYNT-IUJDHQGTSA-N Marvin 26.1 7 2026-09-18 -CPD-22229 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 -CPD-22229 InChI InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 C47H80O19P3 -5 Marvin 26.1 7 2026-09-18 -CPD-22229 InChIKey CNWINRVXAYPOMW-FCNJXWMTSA-I Marvin 26.1 7 2026-09-18 -CPD-22230 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD-22230 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD-22230 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-18 -CPD-22231 SMILE O[C@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22231 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22231 InChIKey ZVQAVWAHRUNNPG-VPENINKCSA-N Marvin 26.1 7 2026-09-18 -CPD-22232 SMILE O[C@@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22232 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22232 InChIKey ZVQAVWAHRUNNPG-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 -CPD-22234 SMILE CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC C34H50O12 0 Marvin 26.1 7 2026-09-18 -CPD-22234 InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 C34H50O12 0 Marvin 26.1 7 2026-09-18 -CPD-22234 InChIKey IXFPJGBNCFXKPI-FSIHEZPISA-N Marvin 26.1 7 2026-09-18 -CPD-22238 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22238 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22238 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-18 -CPD-22239 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22239 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22239 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-18 -CPD-22240 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22240 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22240 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-18 -CPD-22241 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22241 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22241 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 -CPD-22242 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22242 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h6-7,9-10,22,25-26H,2-5,8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b7-6-,10-9-/t22-/m1/s1 C23H42NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-22242 InChIKey SIFXNALWQVODIM-USWSLJGRSA-L Marvin 26.1 7 2026-09-18 -CPD-22243 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C20H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22243 InChI InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9- C20H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22243 InChIKey HPFXACZRFJDURI-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-22244 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-18 -CPD-22244 InChI 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InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(27-26)17-15-18-22(25)23-19-20-24/h6-7,9-10,12-14,16,21,24,26H,2-5,8,11,15,17-20H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22251 InChIKey NRRVDWCDRSNOQC-CGVLYMEPSA-M Marvin 26.1 7 2026-09-18 -CPD-22252 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22252 InChI InChI=1S/C22H37NO4/c1-2-3-4-5-10-13-16-21(27-26)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-24/h7-11,13-14,17,21,24,26H,2-6,12,15-16,18-20H2,1H3,(H,23,25)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22252 InChIKey GCCVHONSOCKRRX-KUJNIBRASA-N Marvin 26.1 7 2026-09-18 -CPD-22253 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22253 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-22(26)23-19-20-24/h7-11,13-14,17,21,24-25H,2-6,12,15-16,18-20H2,1H3,(H,23,26)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22253 InChIKey SRDAATFQYBQFIF-KUJNIBRASA-N Marvin 26.1 7 2026-09-18 -CPD-22254 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22254 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)17-15-18-22(26)23-19-20-24/h6-7,9-10,12-14,16,21,24-25H,2-5,8,11,15,17-20H2,1H3,(H,23,26)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22254 InChIKey MRNMGNVOYBTKOE-CGVLYMEPSA-M Marvin 26.1 7 2026-09-18 -CPD-22255 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22255 InChI InChI=1S/C22H37NO4/c1-2-3-13-16-21(27-26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(25)23-19-20-24/h4-5,8-11,14,17,21,24,26H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,25)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22255 InChIKey FYTZHMGBXWXFFH-BPVVGZHASA-N Marvin 26.1 7 2026-09-18 -CPD-22256 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22256 InChI InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22256 InChIKey XZQKRCUYLKDPEK-BPVVGZHASA-N Marvin 26.1 7 2026-09-18 -CPD-22257 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22257 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h4-8,10-11,16,18-19,21,24H,2-3,9,12-15,17H2,1H3,(H,22,23)/p-1/b5-4+,8-6-,10-7+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22257 InChIKey LGSROQVPGYXPPU-MZIOKOMLSA-M Marvin 26.1 7 2026-09-18 -CPD-22258 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22258 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h4-8,10-11,14,18-19,21-22H,2-3,9,12-13,15-17H2,1H3,(H,23,24)/p-1/b6-4+,7-5-,11-8+,14-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22258 InChIKey ZIGHCKCAANLNAL-CAALDXCPSA-M Marvin 26.1 7 2026-09-18 -CPD-22259 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22259 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22259 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 -CPD-22260 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22260 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22260 InChIKey YNHSGCYEQVDEOY-PNULVCHJSA-M Marvin 26.1 7 2026-09-18 -CPD-22261 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22261 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22261 InChIKey AZHSPOPOMNJPFD-YLMOWEDUSA-M Marvin 26.1 7 2026-09-18 -CPD-22262 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22262 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22262 InChIKey YNHSGCYEQVDEOY-VFDAXCTFSA-M Marvin 26.1 7 2026-09-18 -CPD-22263 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22263 InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22263 InChIKey IXAQOQZEOGMIQS-JEWNPAEBSA-M Marvin 26.1 7 2026-09-18 -CPD-22264 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22264 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22264 InChIKey ZPAJZAMPZXISSE-LFWGYIOGSA-M Marvin 26.1 7 2026-09-18 -CPD-22265 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22265 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22265 InChIKey VCYNHQOAZQMPOJ-TZNORDHQSA-O Marvin 26.1 7 2026-09-18 -CPD-22266 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22266 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22266 InChIKey XCAKPWXDUSEAEH-HMLYJFOKSA-O Marvin 26.1 7 2026-09-18 -CPD-22267 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22267 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22267 InChIKey KWVISVAMQJWJSZ-INULWVDGSA-O Marvin 26.1 7 2026-09-18 -CPD-22268 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22268 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22268 InChIKey XCAKPWXDUSEAEH-KBJXEFJHSA-O Marvin 26.1 7 2026-09-18 -CPD-22269 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22269 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22269 InChIKey VCYNHQOAZQMPOJ-XGHVASCSSA-O Marvin 26.1 7 2026-09-18 -CPD-22270 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22270 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-18 -CPD-22270 InChIKey XYNPYHXGMWJBLV-RFGPBLIYSA-O Marvin 26.1 7 2026-09-18 -CPD-22271 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22271 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-18 -CPD-22271 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -CPD-22272 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H66FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-22272 InChI InChI=1S/C54H68N4O5.Fe/c1-11-40-36(7)45-30-50-54(51(59)23-15-22-35(6)21-14-20-34(5)19-13-18-33(4)17-12-16-32(2)3)39(10)46(58-50)28-43-37(8)41(24-26-52(60)61)48(56-43)31-49-42(25-27-53(62)63)38(9)44(57-49)29-47(40)55-45;/h11,16,18,20,22,28-31,51,56,58-59H,1,12-15,17,19,21,23-27H2,2-10H3,(H,60,61)(H,62,63);/q;+2/p-2/b33-18+,34-20+,35-22+,43-28-,44-29-,45-30-,46-28-,47-29-,48-31-,49-31-,50-30-;/t51-;/m0./s1 C54H66FeN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-22272 InChIKey QXQGIHMRBSYBJB-CBUJNQMOSA-L Marvin 26.1 7 2026-09-18 -CPD-22273 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H64FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-22273 InChI InChI=1S/C54H66N4O4.Fe/c1-11-41-37(7)47-31-50-42(24-13-12-18-34(4)20-15-22-36(6)23-16-21-35(5)19-14-17-33(2)3)38(8)45(56-50)29-46-39(9)43(25-27-53(59)60)51(57-46)32-52-44(26-28-54(61)62)40(10)48(58-52)30-49(41)55-47;/h11,13,17-18,21-22,24,29-32,55,58H,1,12,14-16,19-20,23,25-28H2,2-10H3,(H,59,60)(H,61,62);/q;+2/p-2/b24-13+,34-18+,35-21+,36-22+,45-29-,46-29-,47-31-,48-30-,49-30-,50-31-,51-32-,52-32-; C54H64FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-22273 InChIKey FAKIAYSHNMSEGO-CABQFBGCSA-L Marvin 26.1 7 2026-09-18 -CPD-22274 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H56FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-22274 InChI InChI=1S/C49H58N4O4.Fe/c1-10-36-32(6)42-27-45-37(20-12-11-16-30(4)18-14-19-31(5)17-13-15-29(2)3)33(7)40(51-45)25-41-34(8)38(21-23-48(54)55)46(52-41)28-47-39(22-24-49(56)57)35(9)43(53-47)26-44(36)50-42;/h10,12,15-16,19-20,25-28,50,53H,1,11,13-14,17-18,21-24H2,2-9H3,(H,54,55)(H,56,57);/q;+2/p-2/b20-12+,30-16+,31-19+,40-25-,41-25-,42-27-,43-26-,44-26-,45-27-,46-28-,47-28-; C49H56FeN4O4 0 Marvin 26.1 7 2026-09-18 -CPD-22274 InChIKey XENWPCMTXCIIEM-YSKCIBOZSA-L Marvin 26.1 7 2026-09-18 -CPD-22275 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C54H65FeN4O6 1 Marvin 26.1 7 2026-09-18 -CPD-22275 InChI InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,56,59-60H,1,11-14,16,18,20,22-26H2,2-9H3,(H,61,62)(H,63,64);/q;+2/p-1/b33-17+,34-19+,35-21+,42-31?,43-27-,44-29?,45-28?,47-30?;/t51-;/m0./s1 C54H65FeN4O6 1 Marvin 26.1 7 2026-09-18 -CPD-22275 InChIKey ZJCAXRLRBJKRCZ-PVMNYXOSSA-M Marvin 26.1 7 2026-09-18 -CPD-22276 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H38NO6P -1 Marvin 26.1 7 2026-09-18 -CPD-22277 SMILE CC(CO)CC[C@@H](O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-18 -CPD-22277 InChI InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3/t16?,17-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 -CPD-22277 InChIKey HJMSZKKOQIZOLJ-FHHVFETLSA-N Marvin 26.1 7 2026-09-18 -CPD-22278 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H42NO 1 Marvin 26.1 7 2026-09-18 -CPD-22278 InChI InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H42NO 1 Marvin 26.1 7 2026-09-18 -CPD-22278 InChIKey XRXKXXULHUCVCA-OGMJMOSOSA-O Marvin 26.1 7 2026-09-18 -CPD-22279 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 -CPD-22279 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-18,20-25H,5-15H2,1-4H3/p+1/t16-,17+,18?,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 -CPD-22279 InChIKey DCQBOIHKCBTVFH-XCIZRCLMSA-O Marvin 26.1 7 2026-09-18 -CPD-22280 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H46NO 1 Marvin 26.1 7 2026-09-18 -CPD-22280 InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/p+1/t16-,17+,18?,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H46NO 1 Marvin 26.1 7 2026-09-18 -CPD-22280 InChIKey JALVTHFTYRPDMB-NMZJTGJESA-O Marvin 26.1 7 2026-09-18 -CPD-22281 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-18 -CPD-22281 InChI InChI=1S/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)/p-1 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-18 -CPD-22281 InChIKey KZKSBQXQOQUOQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22282 SMILE CC(O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22282 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22282 InChIKey HSJKGGMUJITCBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22283 SMILE O=Cc1ccncc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-22283 InChI InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-22283 InChIKey BGUWFUQJCDRPTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22284 SMILE OC[C@@H](O)[C@@H](O)CC=O C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22284 InChI InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22284 InChIKey ASJSAQIRZKANQN-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -CPD-22286 SMILE OC[C@H]1O[C@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22286 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22286 InChIKey PDWIQYODPROSQH-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 -CPD-22287 SMILE OC[C@H]1O[C@@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22287 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-22287 InChIKey PDWIQYODPROSQH-VPENINKCSA-N Marvin 26.1 7 2026-09-18 -CPD-22288 SMILE O[C@@H]1COC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-22288 InChI InChI=1S/C5H8O4/c6-3-1-5(8)9-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-22288 InChIKey WJMBPCQZHJVZHJ-IUYQGCFVSA-N Marvin 26.1 7 2026-09-18 -CPD-22290 SMILE OC[C@@H](O)C(=O)CC([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22290 InChI InChI=1S/C5H8O5/c6-2-4(8)3(7)1-5(9)10/h4,6,8H,1-2H2,(H,9,10)/p-1/t4-/m1/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22290 InChIKey FNWZJGILAMUKQY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-22292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CO C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22292 InChI InChI=1S/C24H40N7O19P3S/c1-24(2,18(36)21(37)27-4-3-14(34)26-5-6-54-23(38)12(33)7-32)9-47-53(44,45)50-52(42,43)46-8-13-17(49-51(39,40)41)16(35)22(48-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32-33,35-36H,3-9H2,1-2H3,(H,26,34)(H,27,37)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22292 InChIKey KITNIIFVURZODI-AGCMQPJKSA-I Marvin 26.1 7 2026-09-18 -CPD-22294 SMILE c1ccc2cnncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 -CPD-22294 InChI InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-18 -CPD-22294 InChIKey LFSXCDWNBUNEEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22295 SMILE Oc1cccc2cnccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-22295 InChI InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-22295 InChIKey CSNXUYRHPXGSJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22296 SMILE c1ccc2ncncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-18 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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C25H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-22299 InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 C25H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-22299 InChIKey GRQROVWZGGDYSW-ZQMFMVRBSA-N Marvin 26.1 7 2026-09-18 -CPD-223 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-223 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -CPD-223 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-18 -CPD-22303 SMILE CC([O-])=N[C@@H](COC(C)=O)C([O-])=O C7H9NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-22303 InChI InChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/p-2/t6-/m0/s1 C7H9NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-22303 InChIKey PTARIFVUPQMDHN-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -CPD-22304 SMILE Oc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I C13H12INO5 0 Marvin 26.1 7 2026-09-18 -CPD-22304 InChI InChI=1S/C13H12INO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2 C13H12INO5 0 Marvin 26.1 7 2026-09-18 -CPD-22304 InChIKey JITCCUITUOPXAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22306 SMILE ON1C(=O)CCC1=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22306 InChI InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2 C4H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22306 InChIKey NQTADLQHYWFPDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22307 SMILE O[C@@H]1C[C@@](O)(O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-18 -CPD-22307 InChI InChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,5+,7-/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-18 -CPD-22307 InChIKey QOYBDYMPWLOFKG-YCHQMNKZSA-K Marvin 26.1 7 2026-09-18 -CPD-22308 SMILE CC1CCC(=O)O1 C5H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22308 InChI InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 C5H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22308 InChIKey GAEKPEKOJKCEMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22309 SMILE [NH3+][C@@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-22309 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-22309 InChIKey ILRYLPWNYFXEMH-CRCLSJGQSA-N Marvin 26.1 7 2026-09-18 -CPD-22311 SMILE OOS([O-])(=O)=O HO5S -1 Marvin 26.1 7 2026-09-18 -CPD-22311 InChI InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1 HO5S -1 Marvin 26.1 7 2026-09-18 -CPD-22311 InChIKey FHHJDRFHHWUPDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22313 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22313 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22313 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-18 -CPD-22314 SMILE [Co+].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-18 -CPD-22314 InChI InChI=1S/C48H73N11O8.CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;/q;;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-18 -CPD-22314 InChIKey GGVNUEYERBMHGS-VUCSARQQSA-K Marvin 26.1 7 2026-09-18 -CPD-22315 SMILE O.[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-18 -CPD-22315 InChI InChI=1S/C48H73N11O8.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;1H2/q;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-18 -CPD-22315 InChIKey PUBCAJGBHUXWNZ-VUCSARQQSA-K Marvin 26.1 7 2026-09-18 -CPD-22316 SMILE O.[Co++].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-18 -CPD-22316 InChI InChI=1S/C48H73N11O8.CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;1H2/q;;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;;/m1.../s1 C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-18 -CPD-22316 InChIKey LKOGOCUTTQBRDA-LDIWWUKTSA-K Marvin 26.1 7 2026-09-18 -CPD-22317 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-22319 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-22319 InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11+,12+/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-22319 InChIKey GQOBLZKNJFFBSM-PWUVMTTMSA-L Marvin 26.1 7 2026-09-18 -CPD-22323 SMILE COc1c(O)ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc12 C15H19NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22323 InChI InChI=1S/C15H19NO11/c1-24-12-6(18)3-2-5-11(12)26-15(13(22)16(5)23)27-14-10(21)9(20)8(19)7(4-17)25-14/h2-3,7-10,14-15,17-21,23H,4H2,1H3/t7-,8-,9+,10-,14+,15?/m1/s1 C15H19NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22323 InChIKey KLMJJYDVWFCOQY-FTDMXLNHSA-N Marvin 26.1 7 2026-09-18 -CPD-22324 SMILE COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1OC C16H21NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22324 InChI InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15+,16?/m1/s1 C16H21NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22324 InChIKey CFUFRWCJGZYVHK-FJDPONSTSA-N Marvin 26.1 7 2026-09-18 -CPD-22325 SMILE CON1C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)c(OC)ccc12 C17H23NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22325 InChI InChI=1S/C17H23NO11/c1-24-8-5-4-7-13(14(8)25-2)28-17(15(23)18(7)26-3)29-16-12(22)11(21)10(20)9(6-19)27-16/h4-5,9-12,16-17,19-22H,6H2,1-3H3/t9-,10-,11+,12-,16+,17?/m1/s1 C17H23NO11 0 Marvin 26.1 7 2026-09-18 -CPD-22325 InChIKey AJLYPYKZKJKHKI-FPUYRSMXSA-N Marvin 26.1 7 2026-09-18 -CPD-22326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22326 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22326 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-18 -CPD-22327 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 -CPD-22327 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-18 -CPD-22327 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-18 -CPD-22328 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c3nc([O-])nc([O-])c3[N+](=O)c2cc1C C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-22328 InChI InChI=1S/C27H33N9O16P2/c1-10-3-12-13(4-11(10)2)36(44)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-20(40)21(41)26(51-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5-,28,29,30,32,33,42,43,44,45,46,47,48)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-22328 InChIKey KAFMIYRNXPHCDK-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 -CPD-22329 SMILE 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InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-18 -CPD-22373 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-18 -CPD-22373 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-18 -CPD-22373 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 -CPD-22374 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 -CPD-22374 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 -CPD-22374 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-22375 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O12 0 Marvin 26.1 7 2026-09-18 -CPD-22375 InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 C22H22O12 0 Marvin 26.1 7 2026-09-18 -CPD-22375 InChIKey CCQDWIRWKWIUKK-QKYBYQKWSA-N Marvin 26.1 7 2026-09-18 -CPD-22376 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C22H23N3O7S -2 Marvin 26.1 7 2026-09-18 -CPD-22376 InChI InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-2/t9-,10-,13+,14+,15-,16-/m1/s1 C22H23N3O7S -2 Marvin 26.1 7 2026-09-18 -CPD-22376 InChIKey JUZNIMUFDBIJCM-ANEDZVCMSA-L Marvin 26.1 7 2026-09-18 -CPD-22377 SMILE [Fe+3].CC(O)=N[C@H]1CCCN(O)C(=O)C=C(C)CCOC(=O)[C@H](CCCN(O)C(=O)\C=C(C)/CCOC(=O)[C@H](CCCN(O)C(=O)C=C(C)CCOC1=O)N=C(C)[O-])N=C(C)[O-] C39H58FeN6O15 1 Marvin 26.1 7 2026-09-18 -CPD-22377 InChI InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q;+3/p-2/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 C39H58FeN6O15 1 Marvin 26.1 7 2026-09-18 -CPD-22377 InChIKey LENNKTLIRMTIBL-IJGXQDLJSA-L Marvin 26.1 7 2026-09-18 -CPD-22378 SMILE [Fe+3].C\C(CCO)=C\C(=O)N(O)CCC[C@@H]1N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C([O-])CN=C1[O-] C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-18 -CPD-22378 InChI InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q;+3/p-5/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1 C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-18 -CPD-22378 InChIKey OUYVUCFLMSWCSW-RQCMKQRDSA-I Marvin 26.1 7 2026-09-18 -CPD-22379 SMILE CCCCCCCC(=O)OCC C10H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-22379 InChI InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-22379 InChIKey YYZUSRORWSJGET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22380 SMILE CCCCCCCCCC(=O)OCC C12H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-22380 InChI InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 C12H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-22380 InChIKey RGXWDWUGBIJHDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22381 SMILE CCCC(=O)OCC C6H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-22381 InChI InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 C6H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-22381 InChIKey OBNCKNCVKJNDBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22382 SMILE [NH3+]C(Cc1ccc(O)c(c1)-c1cc(CC([NH3+])C([O-])=O)ccc1O)C([O-])=O C18H20N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-22382 InChI InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26) C18H20N2O6 0 Marvin 26.1 7 2026-09-18 -CPD-22382 InChIKey OQALFHMKVSJFRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22385 SMILE O\C(=C/CC=C)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22385 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1/b5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD-22385 InChIKey SULAOKHHYKGIPB-PLNGDYQASA-M Marvin 26.1 7 2026-09-18 -CPD-22387 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F C13H12F2N6O 0 Marvin 26.1 7 2026-09-18 -CPD-22387 InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12F2N6O 0 Marvin 26.1 7 2026-09-18 -CPD-22387 InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22388 SMILE CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H13BN2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-22388 InChI InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3 C14H13BN2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-22388 InChIKey UQIDNSKBUXCODH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22389 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-22389 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-22389 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22392 SMILE CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C C21H46NO4P 0 Marvin 26.1 7 2026-09-18 -CPD-22392 InChI InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 C21H46NO4P 0 Marvin 26.1 7 2026-09-18 -CPD-22392 InChIKey PQLXHQMOHUQAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22393 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H](N=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=[N+]1c1cc(O)c(O)cc1CC2N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H81N18O22 -7 Marvin 26.1 7 2026-09-18 -CPD-22393 InChI InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h21-22,25-28,30-38,43-44,75-76,79-80,95-96H,3-20,23-24,57H2,1-2H3,(H17,58,59,61,62,63,64,65,66,67,68,69,70,71,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p-7/t27?,28?,30-,31-,32-,33-,34-,35?,36-,37-,38-,43-,44-/m0/s1 C56H81N18O22 -7 Marvin 26.1 7 2026-09-18 -CPD-22393 InChIKey XJMZYXAYMUPRNW-RORTWUPQSA-G Marvin 26.1 7 2026-09-18 -CPD-22395 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH2+]C2=C(C=C3C=C([O-])C(=O)C=C3[NH+]12)N=C([O-])CCC(N)=O C55H78N18O21 -6 Marvin 26.1 7 2026-09-18 -CPD-22395 InChI InChI=1S/C55H84N18O21/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(94)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(93)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-55(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-41(56)82)20-29-21-39(80)40(81)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-80,93-94H,3-19,23-24H2,1-2H3,(H2,56,82)(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H4,57,58,61)/p-6/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C55H78N18O21 -6 Marvin 26.1 7 2026-09-18 -CPD-22395 InChIKey DAAUVFZUXIGOCK-ZGTZLUHZSA-H Marvin 26.1 7 2026-09-18 -CPD-22396 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C55H75N17O22 -8 Marvin 26.1 7 2026-09-18 -CPD-22396 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,58,73-74,77-79,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-8/t27?,28-,30+,31+,32+,33+,35+,36+,37+,43+,44+/m1/s1 C55H75N17O22 -8 Marvin 26.1 7 2026-09-18 -CPD-22396 InChIKey NYBSHYBITMVDLL-DJDUQRCKSA-F Marvin 26.1 7 2026-09-18 -CPD-22397 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC(=O)C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H75N17O23 -8 Marvin 26.1 7 2026-09-18 -CPD-22397 InChI InChI=1S/C56H83N17O23/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(96)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(95)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-56(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-39(80)55(93)94)20-29-21-40(81)41(82)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-79,81,95-96H,3-19,23-24H2,1-2H3,(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H,93,94)(H4,57,58,61)/p-8/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C56H75N17O23 -8 Marvin 26.1 7 2026-09-18 -CPD-22397 InChIKey QQEIZVGDTXMQMC-ZGTZLUHZSA-F Marvin 26.1 7 2026-09-18 -CPD-22398 SMILE [O-]C(=N)CCC([O-])=N C4H6N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-22398 InChI InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)/p-2 C4H6N2O2 -2 Marvin 26.1 7 2026-09-18 -CPD-22398 InChIKey SNCZNSNPXMPCGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-22399 SMILE OC(CC([O-])=N)C([O-])=N C4H6N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-22399 InChI InChI=1S/C4H8N2O3/c5-3(8)1-2(7)4(6)9/h2,7H,1H2,(H2,5,8)(H2,6,9)/p-2 C4H6N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-22399 InChIKey GYNXTHOOAGYMOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-224 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-224 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-224 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 -CPD-22400 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22400 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22400 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22401 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-22401 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-22401 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-18 -CPD-22402 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD-22402 InChI InChI=1S/C56H106N2O23P2/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(78-47(66)35-41(62)31-25-21-15-11-7-3)51(68)44(77-56(49)81-83(72,73)74)38-75-55-50(58-46(65)34-40(61)30-28-24-20-18-14-10-6-2)54(52(43(37-59)76-55)80-82(69,70)71)79-48(67)36-42(63)32-26-22-16-12-8-4/h39-44,49-56,59-63,68H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,69,70,71)(H2,72,73,74)/p-6/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD-22402 InChIKey WJWYEGNYBHQNFI-JJHJVXLJSA-H Marvin 26.1 7 2026-09-18 -CPD-22403 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H101N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-22403 InChI InChI=1S/C56H105N2O20P/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(76-47(66)35-41(62)31-25-21-15-11-7-3)51(68)43(37-59)74-55(49)73-38-44-52(69)54(77-48(67)36-42(63)32-26-22-16-12-8-4)50(56(75-44)78-79(70,71)72)58-46(65)34-40(61)30-28-24-20-18-14-10-6-2/h39-44,49-56,59-63,68-69H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,70,71,72)/p-4/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H101N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-22403 InChIKey AURQFYQUSYURMF-JJHJVXLJSA-J Marvin 26.1 7 2026-09-18 -CPD-22404 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C28H51NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-22404 InChI InChI=1S/C28H54NO12P/c1-3-5-7-9-10-12-14-15-20(31)17-23(33)29-25-27(26(35)22(19-30)39-28(25)41-42(36,37)38)40-24(34)18-21(32)16-13-11-8-6-4-2/h20-22,25-28,30-32,35H,3-19H2,1-2H3,(H,29,33)(H2,36,37,38)/p-3/t20-,21-,22-,25-,26-,27-,28-/m1/s1 C28H51NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-22404 InChIKey LOBPOQGOQGYAHI-DPFHVQFFSA-K Marvin 26.1 7 2026-09-18 -CPD-22405 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22405 InChI InChI=1S/C37H65N3O20P2/c1-3-5-7-9-10-12-14-15-23(42)19-28(45)38-30-34(58-29(46)20-24(43)16-13-11-8-6-4-2)32(48)25(21-41)57-36(30)59-62(53,54)60-61(51,52)55-22-26-31(47)33(49)35(56-26)40-18-17-27(44)39-37(40)50/h17-18,23-26,30-36,41-43,47-49H,3-16,19-22H2,1-2H3,(H,38,45)(H,51,52)(H,53,54)(H,39,44,50)/p-4/t23-,24-,25-,26-,30-,31-,32-,33-,34-,35-,36-/m1/s1 C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22405 InChIKey FHEIHCQRCXSKNN-RKCRLOLOSA-J Marvin 26.1 7 2026-09-18 -CPD-22406 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-22406 InChI InChI=1S/C25H43N3O18P2/c1-2-3-4-5-6-7-13(30)10-17(32)44-22-18(26)24(43-14(11-29)20(22)34)45-48(39,40)46-47(37,38)41-12-15-19(33)21(35)23(42-15)28-9-8-16(31)27-25(28)36/h8-9,13-15,18-24,29-30,33-35H,2-7,10-12,26H2,1H3,(H,37,38)(H,39,40)(H,27,31,36)/p-2/t13-,14-,15-,18-,19-,20-,21-,22-,23-,24-/m1/s1 C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-22406 InChIKey ZXQUJPKYBOLRGO-HBWRTEFESA-L Marvin 26.1 7 2026-09-18 -CPD-22407 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22407 InChI InChI=1S/C27H45N3O19P2/c1-3-4-5-6-7-8-15(33)11-19(35)47-24-20(28-14(2)32)26(46-16(12-31)22(24)37)48-51(42,43)49-50(40,41)44-13-17-21(36)23(38)25(45-17)30-10-9-18(34)29-27(30)39/h9-10,15-17,20-26,31,33,36-38H,3-8,11-13H2,1-2H3,(H,28,32)(H,40,41)(H,42,43)(H,29,34,39)/p-4/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22407 InChIKey MQPZMQHQQMJGDE-MCDYFTFASA-J Marvin 26.1 7 2026-09-18 -CPD-22408 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-22408 InChI InChI=1S/C64H118N2O30P2/c1-5-9-13-17-19-23-27-29-41(68)33-49(74)65-53-59(92-51(76)35-43(70)31-25-21-15-11-7-3)56(79)47(90-62(53)96-98(85,86)87)39-88-61-54(66-50(75)34-42(69)30-28-24-20-18-14-10-6-2)60(93-52(77)36-44(71)32-26-22-16-12-8-4)58(95-97(82,83)84)48(91-61)40-89-64(63(80)81)37-45(72)55(78)57(94-64)46(73)38-67/h41-48,53-62,67-73,78-79H,5-40H2,1-4H3,(H,65,74)(H,66,75)(H,80,81)(H2,82,83,84)(H2,85,86,87)/p-7/t41-,42-,43-,44-,45-,46-,47-,48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-/m1/s1 C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-22408 InChIKey DWSNIADVQUGCDX-BSDFNNATSA-G Marvin 26.1 7 2026-09-18 -CPD-22409 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22409 InChI InChI=1S/C72H130N2O37P2/c1-5-9-13-17-19-23-27-29-43(77)33-53(84)73-57-65(105-55(86)35-45(79)31-25-21-15-11-7-3)61(90)51(103-68(57)111-113(98,99)100)41-101-67-58(74-54(85)34-44(78)30-28-24-20-18-14-10-6-2)66(106-56(87)36-46(80)32-26-22-16-12-8-4)64(110-112(95,96)97)52(104-67)42-102-71(69(91)92)38-50(60(89)63(108-71)49(83)40-76)107-72(70(93)94)37-47(81)59(88)62(109-72)48(82)39-75/h43-52,57-68,75-83,88-90H,5-42H2,1-4H3,(H,73,84)(H,74,85)(H,91,92)(H,93,94)(H2,95,96,97)(H2,98,99,100)/p-8/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-/m1/s1 C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22409 InChIKey OQKBBRPSNGVKCZ-AABJRLNPSA-F Marvin 26.1 7 2026-09-18 -CPD-22410 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22410 InChI InChI=1S/C84H152N2O38P2/c1-6-11-16-21-24-25-28-33-38-43-66(97)115-57(42-37-32-27-23-18-13-8-3)47-65(96)86-70-78(119-68(99)46-56(91)41-35-30-20-15-10-5)76(123-125(107,108)109)63(53-114-83(81(103)104)49-61(72(101)75(121-83)60(94)51-88)120-84(82(105)106)48-58(92)71(100)74(122-84)59(93)50-87)117-79(70)113-52-62-73(102)77(118-67(98)45-55(90)40-34-29-19-14-9-4)69(80(116-62)124-126(110,111)112)85-64(95)44-54(89)39-36-31-26-22-17-12-7-2/h54-63,69-80,87-94,100-102H,6-53H2,1-5H3,(H,85,95)(H,86,96)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22410 InChIKey SGXWLWCABLLZGO-NCPRQVQQSA-F Marvin 26.1 7 2026-09-18 -CPD-22411 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22411 InChI InChI=1S/C96H174N2O39P2/c1-7-13-19-25-29-31-35-41-47-53-77(108)127-67(51-45-39-33-27-21-15-9-3)57-75(106)97-81-89(131-79(110)55-65(101)49-43-37-23-17-11-5)85(114)73(129-92(81)137-139(122,123)124)63-125-91-82(98-76(107)58-68(52-46-40-34-28-22-16-10-4)128-78(109)54-48-42-36-32-30-26-20-14-8-2)90(132-80(111)56-66(102)50-44-38-24-18-12-6)88(136-138(119,120)121)74(130-91)64-126-95(93(115)116)60-72(84(113)87(134-95)71(105)62-100)133-96(94(117)118)59-69(103)83(112)86(135-96)70(104)61-99/h65-74,81-92,99-105,112-114H,7-64H2,1-6H3,(H,97,106)(H,98,107)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22411 InChIKey HAWNZZCAGHQXII-ZNNGUKKNSA-F Marvin 26.1 7 2026-09-18 -CPD-22412 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22412 InChI InChI=1S/C86H156N2O37P2/c1-6-11-16-21-25-27-31-36-41-46-68(97)116-58(44-39-34-29-23-18-13-8-3)49-66(95)87-71-76(103)74(101)64(118-82(71)125-127(111,112)113)55-114-81-72(88-67(96)50-59(45-40-35-30-24-19-14-9-4)117-69(98)47-42-37-32-28-26-22-17-12-7-2)80(120-70(99)48-57(91)43-38-33-20-15-10-5)79(124-126(108,109)110)65(119-81)56-115-85(83(104)105)52-63(75(102)78(122-85)62(94)54-90)121-86(84(106)107)51-60(92)73(100)77(123-86)61(93)53-89/h57-65,71-82,89-94,100-103H,6-56H2,1-5H3,(H,87,95)(H,88,96)(H,104,105)(H,106,107)(H2,108,109,110)(H2,111,112,113)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22412 InChIKey AFRVPHJRPOZQJU-BFUNWLEWSA-F Marvin 26.1 7 2026-09-18 -CPD-22413 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22413 InChI InChI=1S/C96H174N2O40P2/c1-7-13-19-25-29-31-35-41-47-53-77(109)128-66(50-44-38-32-27-21-15-9-3)56-75(107)98-81-89(133-79(111)55-65(102)49-43-37-24-18-12-6)87(137-139(120,121)122)74(63-127-95(93(116)117)59-72(83(113)86(135-95)71(106)61-100)134-96(94(118)119)58-69(104)82(112)85(136-96)70(105)60-99)131-91(81)126-62-73-84(114)88(132-78(110)54-64(101)48-42-36-23-17-11-5)80(92(130-73)138-140(123,124)125)97-76(108)57-67(51-45-39-33-28-22-16-10-4)129-90(115)68(103)52-46-40-34-30-26-20-14-8-2/h64-74,80-89,91-92,99-106,112-114H,7-63H2,1-6H3,(H,97,108)(H,98,107)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-8/t64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,92-,95-,96-/m1/s1 C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22413 InChIKey UELNRKCJROZCIY-UVQJVSTKSA-F Marvin 26.1 7 2026-09-18 -CPD-22414 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22414 InChI InChI=1S/C86H156N2O38P2/c1-6-11-16-21-25-27-31-36-41-46-68(98)117-57(43-38-33-28-23-18-13-8-3)48-67(97)88-71-79(121-69(99)47-56(91)42-37-32-20-15-10-5)78(125-127(109,110)111)65(55-116-85(83(105)106)51-63(74(102)77(123-85)62(95)53-90)122-86(84(107)108)50-60(93)72(100)76(124-86)61(94)52-89)120-81(71)115-54-64-73(101)75(103)70(82(119-64)126-128(112,113)114)87-66(96)49-58(44-39-34-29-24-19-14-9-4)118-80(104)59(92)45-40-35-30-26-22-17-12-7-2/h56-65,70-79,81-82,89-95,100-103H,6-55H2,1-5H3,(H,87,96)(H,88,97)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-8/t56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,85-,86-/m1/s1 C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22414 InChIKey PMXJDTKGEIPVDP-SMEBDYDZSA-F Marvin 26.1 7 2026-09-18 -CPD-22415 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N C9H14N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-22415 InChI InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 C9H14N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-22415 InChIKey RTRQQBHATOEIAF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -CPD-22416 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD-22416 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD-22416 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22418 SMILE CCCCCCCCC[n+]1c2cc(ccc2cc2ccc(cc12)N(C)C)N(C)C C26H38N3 1 Marvin 26.1 7 2026-09-18 -CPD-22418 InChI InChI=1S/C26H38N3/c1-6-7-8-9-10-11-12-17-29-25-19-23(27(2)3)15-13-21(25)18-22-14-16-24(28(4)5)20-26(22)29/h13-16,18-20H,6-12,17H2,1-5H3/q+1 C26H38N3 1 Marvin 26.1 7 2026-09-18 -CPD-22418 InChIKey CHKMESCAQLVOQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22419 SMILE CC1=[O]~[Fe]2345<-[O]=C(CCC(=O)NCCCCCN([O]2)C(=[O]->3)CCC(=O)NCCCCCN1[O]4)N(CCCCC[NH3+])[O]5 C25H46FeN6O8 1 Marvin 26.1 7 2026-09-18 -CPD-22422 SMILE COCc1c(CO)cnc(C)c1O C9H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22422 InChI InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 C9H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22422 InChIKey SVINQHQHARVZFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22423 SMILE C1[C@H]2C=C[C@@H]1C=C2 C7H8 0 Marvin 26.1 7 2026-09-18 -CPD-22423 InChI InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2/t6-,7+ C7H8 0 Marvin 26.1 7 2026-09-18 -CPD-22423 InChIKey SJYNFBVQFBRSIB-KNVOCYPGSA-N Marvin 26.1 7 2026-09-18 -CPD-22469 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22469 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22469 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-22470 SMILE CC(=C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22470 InChI InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/p-1/t6-,7+,9-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22470 InChIKey VLSMHEGGTFMBBZ-OOZYFLPDSA-M Marvin 26.1 7 2026-09-18 -CPD-22472 SMILE CC1(C)OC(=O)C[C@@H]2[C@H]([NH2+]C[C@H]12)C([O-])=O C10H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22472 InChI InChI=1S/C10H15NO4/c1-10(2)6-4-11-8(9(13)14)5(6)3-7(12)15-10/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t5-,6-,8-/m0/s1 C10H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-22472 InChIKey GPHFPCZKKXKXCJ-HAFWLYHUSA-N Marvin 26.1 7 2026-09-18 -CPD-22473 SMILE CC(C)C\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-22473 InChI InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4+ C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-22473 InChIKey JAUPRNSQRRCCRR-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 -CPD-22474 SMILE CC(C)C\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-22474 InChI InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4- C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-22474 InChIKey JAUPRNSQRRCCRR-XQRVVYSFSA-N Marvin 26.1 7 2026-09-18 -CPD-22475 SMILE CC(C)CC#N C5H9N 0 Marvin 26.1 7 2026-09-18 -CPD-22475 InChI InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 C5H9N 0 Marvin 26.1 7 2026-09-18 -CPD-22475 InChIKey QHDRKFYEGYYIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22476 SMILE CC(C)[C@@H](O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-22476 InChI InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-22476 InChIKey YRBPUNHOIVAUFA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-22477 SMILE CC(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22477 InChI InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22477 InChIKey CQWWASNOGSDPRL-OVHRRVLLSA-N 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InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-22487 InChIKey IJOUKWCBVUMMCR-YDKGJHSESA-M Marvin 26.1 7 2026-09-18 -CPD-22488 SMILE CC(C)=CCC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22488 InChI InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/b12-9+/t13-/m0/s1 C15H24NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22488 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-18 -CPD-22489 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-22489 InChI InChI=1S/C15H23NO6/c1-10(4-3-5-11(2)14(19)20)8-9-16-12(15(21)22)6-7-13(17)18/h5,8,12,16H,3-4,6-7,9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b10-8+,11-5+/t12-/m0/s1 C15H21NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-22489 InChIKey GLOMHRXTBJVWKY-UIZYFNENSA-L Marvin 26.1 7 2026-09-18 -CPD-22490 SMILE CC(C)=CC\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22490 InChI InChI=1S/C15H23NO4/c1-9(2)5-4-6-10(3)12-8-16-14(15(19)20)11(12)7-13(17)18/h5-6,11-12,14,16H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)/p-1/b10-6-/t11-,12+,14-/m0/s1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22490 InChIKey GSLRBTJVJMDETK-LCZAJGKFSA-M Marvin 26.1 7 2026-09-18 -CPD-22491 SMILE C\C(=C\C\C=C(/C)C([O-])=O)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O C15H19NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-22491 InChI InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/p-2/b8-4-,9-5+/t10-,11+,13-/m0/s1 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CCOC(=O)c1ccc(o1)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22499 InChI InChI=1S/C8H8O5/c1-2-12-8(11)6-4-3-5(13-6)7(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22499 InChIKey SMMNUDQGZVFDTO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-225 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-225 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-18 -CPD-225 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-18 -CPD-22500 SMILE OCCOC(=O)c1ccc(cc1)C(=O)OCCO C12H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-22500 InChI InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2 C12H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-22500 InChIKey QPKOBORKPHRBPS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22501 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)Oc2cc(C)c(C([O-])=O)c(O)c2C=C1 C23H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22501 InChI 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InChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)/p-1/t11-,12+,14+,15-/m0/s1 C18H21N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-22503 InChIKey RPADDAUXKBBASM-MXYBEHONSA-M Marvin 26.1 7 2026-09-18 -CPD-22504 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(C=O)c1ccccc1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22504 InChI InChI=1S/C17H21NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/p+1/t13-,14+,15+,16? C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-22504 InChIKey RMBZQGMKGCCRKF-SPUOUPEWSA-O Marvin 26.1 7 2026-09-18 -CPD-22505 SMILE Oc1cccc(n1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22505 InChI InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22505 InChIKey VRCWSYYXUCKEED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22506 SMILE Oc1ccc(O)c(n1)C([O-])=O C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22506 InChI InChI=1S/C6H5NO4/c8-3-1-2-4(9)7-5(3)6(10)11/h1-2,8H,(H,7,9)(H,10,11)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22506 InChIKey MTNSNDNZZWLYLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22508 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCc1ccccc1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22508 InChI InChI=1S/C35H54N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-9,12-13,21-22,24,28-30,34,45-46H,3-5,7,10-11,14-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22508 InChIKey WPZUDXUQEPIEDK-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -CPD-22509 SMILE [O-]C(=O)CCCCCCCCCc1ccccc1 C16H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22509 InChI InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18)/p-1 C16H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-22509 InChIKey IISIYJPTBDSIFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22510 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCc1ccccc1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22510 InChI InChI=1S/C31H46N7O17P3S/c1-31(2,26(42)29(43)34-12-11-21(39)33-13-14-59-22(40)10-6-9-19-7-4-3-5-8-19)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h3-5,7-8,17-18,20,24-26,30,41-42H,6,9-16H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22510 InChIKey NWMFUNHMPFMPTN-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-22511 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCc1ccccc1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22511 InChI InChI=1S/C32H48N7O17P3S/c1-32(2,27(43)30(44)35-13-12-22(40)34-14-15-60-23(41)11-7-6-10-20-8-4-3-5-9-20)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h3-5,8-9,18-19,21,25-27,31,42-43H,6-7,10-17H2,1-2H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22511 InChIKey OIQDADZOFIRNGQ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 -CPD-22512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCc1ccccc1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22512 InChI InChI=1S/C34H52N7O17P3S/c1-34(2,29(45)32(46)37-15-14-24(42)36-16-17-62-25(43)13-9-4-3-6-10-22-11-7-5-8-12-22)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h5,7-8,11-12,20-21,23,27-29,33,44-45H,3-4,6,9-10,13-19H2,1-2H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22512 InChIKey IYRSZTRAXDUBTK-QYIUPXBKSA-I Marvin 26.1 7 2026-09-18 -CPD-22513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCc1ccccc1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22513 InChI InChI=1S/C37H58N7O17P3S/c1-37(2,32(48)35(49)40-18-17-27(45)39-19-20-65-28(46)16-12-7-5-3-4-6-9-13-25-14-10-8-11-15-25)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h8,10-11,14-15,23-24,26,30-32,36,47-48H,3-7,9,12-13,16-22H2,1-2H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22513 InChIKey LUEMKAMOOJWJQZ-BBECNAHFSA-I Marvin 26.1 7 2026-09-18 -CPD-22514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCc1ccccc1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22514 InChI InChI=1S/C33H50N7O17P3S/c1-33(2,28(44)31(45)36-14-13-23(41)35-15-16-61-24(42)12-8-4-7-11-21-9-5-3-6-10-21)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h3,5-6,9-10,19-20,22,26-28,32,43-44H,4,7-8,11-18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22514 InChIKey OAHFEZJOUHHSLO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -CPD-22515 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(=O)[C@H](O)[C@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-22515 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3-7,9-12H,1H3/t3-,4-,5-,6+,7+/m0/s1 C7H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-22515 InChIKey YHDLYZATZKYYJQ-YPPKRKOXSA-N Marvin 26.1 7 2026-09-18 -CPD-22516 SMILE Oc1ccc(nc1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22516 InChI InChI=1S/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22516 InChIKey CGRRUFNHHQCLDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22517 SMILE CC1(C)SC([NH2+][C@H]1C([O-])=O)[C@@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C([O-])=O C16H20N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-22517 InChI InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/p-1/t9-,10-,11+,13?/m1/s1 C16H20N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD-22517 InChIKey KDAWOPKDXRJNHV-WHKIEGFNSA-M Marvin 26.1 7 2026-09-18 -CPD-22519 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C25H31N4O23P4 -4 Marvin 26.1 7 2026-09-18 -CPD-22520 SMILE [NH3+]C(CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-22520 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-22520 InChIKey DGYHPLMPMRKMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22521 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22521 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22521 InChIKey OJGPEAXUHQRLNC-MIBSWOBISA-N Marvin 26.1 7 2026-09-18 -CPD-22522 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22522 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22522 InChIKey OJGPEAXUHQRLNC-LKEDHPFLSA-N Marvin 26.1 7 2026-09-18 -CPD-22523 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22523 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22523 InChIKey OJGPEAXUHQRLNC-JZKKDOLYSA-N Marvin 26.1 7 2026-09-18 -CPD-22524 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22524 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-22524 InChIKey OJGPEAXUHQRLNC-ZQNVIIHSSA-N Marvin 26.1 7 2026-09-18 -CPD-22525 SMILE Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22525 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22525 InChIKey MIAKOEWBCMPCQR-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 -CPD-22526 SMILE Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22526 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-18 -CPD-22526 InChIKey MIAKOEWBCMPCQR-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 -CPD-22527 SMILE CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O5S 0 Marvin 26.1 7 2026-09-18 -CPD-22527 InChI InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 C9H18O5S 0 Marvin 26.1 7 2026-09-18 -CPD-22527 InChIKey BPHPUYQFMNQIOC-NXRLNHOXSA-N Marvin 26.1 7 2026-09-18 -CPD-22528 SMILE OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C14H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-22528 InChI InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1 C14H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-22528 InChIKey MLRIJUWUQTVDQE-MBJXGIAVSA-N Marvin 26.1 7 2026-09-18 -CPD-22529 SMILE C\C(CO)=C/CC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22529 InChI InChI=1S/C15H25NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,13,16-17H,3-4,6-7,9-10H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H24NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22529 InChIKey DIFCQUCKDCMGLZ-KCXYUNALSA-M Marvin 26.1 7 2026-09-18 -CPD-22530 SMILE C\C(CC\C=C(/C)C=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22530 InChI InChI=1S/C15H23NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,10,13,16H,3-4,6-7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H22NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22530 InChIKey LASAIISDRHGWAN-KCXYUNALSA-M Marvin 26.1 7 2026-09-18 -CPD-22531 SMILE CC(C)C[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22531 InChI InChI=1S/C6H13NO3/c1-4(2)3-5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-22531 InChIKey HJEXNFCNNXWHLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-22532 SMILE CC(C)C[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22532 InChI InChI=1S/C6H13NO4/c1-4(2)3-5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-22532 InChIKey UBZLAKLDZOATNF-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-22535 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=[N+]1C1C=C(O)C(O)=CC1CC2N=C([O-])CCC([O-])=O)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H57N14O20 -9 Marvin 26.1 7 2026-09-18 -CPD-22535 InChI InChI=1S/C45H66N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h14,16,19-27,34-35,45,48,55,60,69,79H,1-13,15,17-18,46H2,(H13,49,50,51,52,53,54,56,57,61,62,63,64,65,66,67,68,70,71,72,73,74,75,77,78)/p-9/t19?,20?,21?,22?,23?,24?,25?,26-,27?,34?,35?,45?/m0/s1 C45H57N14O20 -9 Marvin 26.1 7 2026-09-18 -CPD-22535 InChIKey MZEMATRPYZNWTG-HFPOMLCBSA-E Marvin 26.1 7 2026-09-18 -CPD-22536 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C126H224N2O40P2 -8 Marvin 26.1 7 2026-09-18 -CPD-22536 InChI 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CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C22H43NO9P -1 Marvin 26.1 7 2026-09-18 -CPD-22538 InChI InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)32-19(16-24)17-30-33(28,29)31-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-18 -CPD-22538 InChIKey XLEIZQCSNLLRTK-UXHICEINSA-M Marvin 26.1 7 2026-09-18 -CPD-22539 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C50H93NO13P -3 Marvin 26.1 7 2026-09-18 -CPD-22539 InChI InChI=1S/C50H96NO13P/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-45(55)61-42(36-33-30-27-24-18-15-12-9-6-3)39-44(54)51-47-49(48(57)43(40-52)62-50(47)64-65(58,59)60)63-46(56)38-41(53)35-32-29-26-23-17-14-11-8-5-2/h41-43,47-50,52-53,57H,4-40H2,1-3H3,(H,51,54)(H2,58,59,60)/p-3/t41-,42-,43-,47-,48-,49-,50-/m1/s1 C50H93NO13P -3 Marvin 26.1 7 2026-09-18 -CPD-22539 InChIKey DTLGGSIACOCTBL-NWHLJVKFSA-K Marvin 26.1 7 2026-09-18 -CPD-22540 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-22540 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-22540 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 -CPD-22541 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-22541 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-22541 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-18 -CPD-22543 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C21H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-22543 InChI InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-22543 InChIKey NZKIRHFOLVYKFT-VUMXUWRFSA-N Marvin 26.1 7 2026-09-18 -CPD-22544 SMILE C\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-22544 InChI InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-22544 InChIKey FMTFEIJHMMQUJI-DFKXKMKHSA-N Marvin 26.1 7 2026-09-18 -CPD-22545 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C C22H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-22545 InChI InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H30O5 0 Marvin 26.1 7 2026-09-18 -CPD-22545 InChIKey WKNSDDMJXANVMK-XIGJTORUSA-N Marvin 26.1 7 2026-09-18 -CPD-22546 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C C21H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-22546 InChI InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 C21H28O5 0 Marvin 26.1 7 2026-09-18 -CPD-22546 InChIKey SHCRDCOTRILILT-WOBDGSLYSA-N Marvin 26.1 7 2026-09-18 -CPD-22547 SMILE CC(C)=CCC(CO)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-22547 InChI InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-22547 InChIKey CZVXBFUKBZRMKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22548 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-22548 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-22548 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -CPD-22549 SMILE Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 -CPD-22549 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-18 -CPD-22549 InChIKey OMFRMAHOUUJSGP-IRHGGOMRSA-N Marvin 26.1 7 2026-09-18 -CPD-22550 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -CPD-22550 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-18 -CPD-22550 InChIKey RLLPVAHGXHCWKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22551 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22551 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22551 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -CPD-22693 InChI InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1 C8H12N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-22693 InChIKey XAUDJQYHKZQPEU-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -CPD-22694 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C38H63O6P -2 Marvin 26.1 7 2026-09-18 -CPD-22694 InChI InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 C38H63O6P -2 Marvin 26.1 7 2026-09-18 -CPD-22694 InChIKey CVJYKALOCTYTRR-HNNRUBMXSA-L Marvin 26.1 7 2026-09-18 -CPD-22695 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 C17H19O10P -2 Marvin 26.1 7 2026-09-18 -CPD-22695 InChI InChI=1S/C17H21O10P/c1-8-4-14(18)27-12-6-10(2-3-11(8)12)26-13-5-9(7-25-28(22,23)24)15(19)17(21)16(13)20/h2-4,6,9,13,15-17,19-21H,5,7H2,1H3,(H2,22,23,24)/p-2/t9-,13-,15-,16+,17+/m1/s1 C17H19O10P -2 Marvin 26.1 7 2026-09-18 -CPD-22695 InChIKey NQFIPKOWDGSWJB-OWVPNWLGSA-L Marvin 26.1 7 2026-09-18 -CPD-22696 SMILE CC[C@H](O)C(C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC(C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C([O-])=O C37H69NO14 0 Marvin 26.1 7 2026-09-18 -CPD-22696 InChI InChI=1S/C37H69NO14/c1-14-25(39)37(10,47)30(42)20(4)27(40)18(2)16-35(8,46)32(52-34-28(41)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(44)45)51-26-17-36(9,48-13)31(43)23(7)50-26/h18-26,28-32,34,39,41-43,46-47H,14-17H2,1-13H3,(H,44,45)/t18-,19-,20+,21+,22-,23+,24+,25+,26+,28-,29+,30-,31+,32-,34+,35-,36-,37+/m1/s1 C37H69NO14 0 Marvin 26.1 7 2026-09-18 -CPD-22696 InChIKey HFOWQTSULPOIHU-FTRCVCGRSA-N Marvin 26.1 7 2026-09-18 -CPD-22697 SMILE 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InChI=1S/C72H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-92(81,82)91-93(83,84)90-72-65-69(86-60(13)70(80)74-65)68(63(48-76)88-72)89-71-64(73-61(14)77)67(79)66(78)62(47-75)87-71/h25,27,29,31,33,35,37,39,41,43,45,60,62-69,71-72,75-76,78-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,73,77)(H,74,80)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,62-,63-,64-,65?,66-,67-,68-,69?,71+,72-/m1/s1 C72H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22698 InChIKey RUWRFLWOBFSGOG-NPGWLOBHSA-J Marvin 26.1 7 2026-09-18 -CPD-22699 SMILE Oc1ccc(C=C)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22699 InChI InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-22699 InChIKey FBTSUTGMWBDAAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-227 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-227 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-227 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-18 -CPD-22700 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-22700 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-22700 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-22701 SMILE [NH3+]C(CF)(Cc1ccc(O)cc1)C([O-])=O C10H12FNO3 0 Marvin 26.1 7 2026-09-18 -CPD-22701 InChI InChI=1S/C10H12FNO3/c11-6-10(12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,13H,5-6,12H2,(H,14,15)/t10-/m1/s1 C10H12FNO3 0 Marvin 26.1 7 2026-09-18 -CPD-22701 InChIKey ACIQAJKTARSFHQ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-22702 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-22702 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-22702 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22706 SMILE CNC([O-])=O C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-22706 InChI InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-22706 InChIKey UFEJKYYYVXYMMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-22707 SMILE Nc1cccc2c(O)cccc12 C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-22707 InChI InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2 C10H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-22707 InChIKey ZBIBQNVRTVLOHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22708 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 -CPD-22708 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-18 -CPD-22708 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-18 -CPD-22709 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22709 InChI InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-18 -CPD-22709 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-18 -CPD-22710 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-18 -CPD-22710 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-18 -CPD-22710 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD-22711 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+] C15H43N6 5 Marvin 26.1 7 2026-09-18 -CPD-22711 InChI InChI=1S/C15H38N6/c16-6-1-8-18-10-3-12-20-14-5-15-21-13-4-11-19-9-2-7-17/h18-21H,1-17H2/p+5 C15H43N6 5 Marvin 26.1 7 2026-09-18 -CPD-22711 InChIKey UJMCAHHGTKIXAU-UHFFFAOYSA-S Marvin 26.1 7 2026-09-18 -CPD-22712 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-18 -CPD-22712 InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-2/t10-,15+/m1/s1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-18 -CPD-22712 InChIKey RWQKHEORZBHNRI-BMIGLBTASA-L Marvin 26.1 7 2026-09-18 -CPD-22713 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=O)c(O)c2C(=O)O1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22713 InChI InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/t4-/m1/s1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-18 -CPD-22713 InChIKey OSFWJKYWJMZKSM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-22714 SMILE CC1Cc2cccc(O)c2C(=O)O1 C10H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-22714 InChI InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 C10H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-22714 InChIKey KWILGNNWGSNMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22715 SMILE C[C@@H]1Cc2ccc(C(O)=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22715 InChI InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/t11-,15+/m1/s1 C20H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22715 InChIKey DAEYIVCTQUFNTM-ABAIWWIYSA-M Marvin 26.1 7 2026-09-18 -CPD-22716 SMILE CCOC(=O)[C@H](Cc1ccccc1)N=C([O-])c1cc(Cl)c2C[C@@H](C)OC(=O)c2c1O C22H21ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22716 InChI InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/p-1/t12-,17+/m1/s1 C22H21ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-22716 InChIKey BPZZWRPHVVDAPT-PXAZEXFGSA-M Marvin 26.1 7 2026-09-18 -CPD-22717 SMILE C[C@@H]1Cc2ccc(C([O-])=O)c(O)c2C(=O)O1 C11H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22717 InChI InChI=1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/p-1/t5-/m1/s1 C11H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22717 InChIKey POPKYYDFBOZZGX-RXMQYKEDSA-M Marvin 26.1 7 2026-09-18 -CPD-22718 SMILE C[C@@H]1Cc2ccc(C)c(O)c2C(=O)O1 C11H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-22718 InChI InChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-22718 InChIKey SLYRNFYMGDTQEZ-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -CPD-22719 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22719 InChI InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/p-4/t17-,18-/m0/s1 C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22719 InChIKey ZWKHDAZPVITMAI-ROUUACIJSA-J Marvin 26.1 7 2026-09-18 -CPD-22720 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22720 InChI InChI=1S/C37H39N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-/m0/s1 C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22720 InChIKey NWUPXZAZUAPYEW-ROUUACIJSA-J Marvin 26.1 7 2026-09-18 -CPD-22721 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)[C@@H](N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22721 InChI InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-,31-/m0/s1 C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22721 InChIKey JWSSANKUQQCBBA-UWGAKSRVSA-J Marvin 26.1 7 2026-09-18 -CPD-22722 SMILE CCCCCCCCCCCCCC(O)=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCc1nc(cs1)C(=O)[C@H]([NH3+])c1nc(cs1)C(=O)CN=C([O-])CC(=O)C1(CC1)N=C([O-])CC(=O)CC[C@H](C)N=C([O-])[C@@H](CC([O-])=N)N=C([O-])CCCCCCCCCCCCC C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-18 -CPD-22722 InChI InChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p-8/t47-,48-,51+,52+,67-/m0/s1 C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-18 -CPD-22722 InChIKey GSHHETPETLOAAP-LUWLSHAUSA-F Marvin 26.1 7 2026-09-18 -CPD-22723 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=O C18H31N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-22723 InChI InChI=1S/C18H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h15H,2-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/p-3/t15-/m1/s1 C18H31N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-22723 InChIKey XCYGCBVZSVXYON-OAHLLOKOSA-K Marvin 26.1 7 2026-09-18 -CPD-22724 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=N)[C@@H](O)[C@H]1O C14H19N7O9P -1 Marvin 26.1 7 2026-09-18 -CPD-22724 InChI InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H19N7O9P -1 Marvin 26.1 7 2026-09-18 -CPD-22724 InChIKey BZHVCXQAFQWXPZ-VWJPMABRSA-M Marvin 26.1 7 2026-09-18 -CPD-22725 SMILE C[S@@+](CC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-18 -CPD-22725 InChI InChI=1S/C25H34N11O11PS/c1-49(5-12-16(38)18(40)24(46-12)36-9-34-14-20(28)30-7-32-22(14)36)3-2-10(26)25(41)47-48(42,43)44-4-11-15(37)17(39)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35/h6-12,15-18,23-24,37-40H,2-5,26H2,1H3,(H4-,27,28,29,30,31,32,42,43)/p+2/t10-,11+,12+,15+,16+,17+,18+,23+,24+,49-/m0/s1 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-18 -CPD-22725 InChIKey IRHNBGUBBDCVCV-WCQRARAFSA-P Marvin 26.1 7 2026-09-18 -CPD-22728 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCC([O-])=O C33H49N5O9 -6 Marvin 26.1 7 2026-09-18 -CPD-22728 InChI InChI=1S/C33H55N5O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-28(42)37-25(20-27(34)41)32(47)36-23(2)15-16-24(39)19-30(44)38-33(17-18-33)26(40)21-29(43)35-22-31(45)46/h23,25H,3-22H2,1-2H3,(H2,34,41)(H,35,43)(H,36,47)(H,37,42)(H,38,44)(H,45,46)/p-6/t23-,25+/m0/s1 C33H49N5O9 -6 Marvin 26.1 7 2026-09-18 -CPD-22728 InChIKey BRVLNZPFGHKEHG-UKILVPOCSA-H Marvin 26.1 7 2026-09-18 -CPD-22729 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=O C31H47N4O8 -5 Marvin 26.1 7 2026-09-18 -CPD-22729 InChI InChI=1S/C31H52N4O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(39)34-24(20-26(32)38)30(43)33-22(2)15-16-23(36)19-28(40)35-31(17-18-31)25(37)21-29(41)42/h22,24H,3-21H2,1-2H3,(H2,32,38)(H,33,43)(H,34,39)(H,35,40)(H,41,42)/p-5/t22-,24+/m0/s1 C31H47N4O8 -5 Marvin 26.1 7 2026-09-18 -CPD-22729 InChIKey WPHTULBEUKYPTD-LADGPHEKSA-I Marvin 26.1 7 2026-09-18 -CPD-22730 SMILE C[NH2+][C@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-22730 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-22730 InChIKey KWGRBVOPPLSCSI-PSASIEDQSA-O Marvin 26.1 7 2026-09-18 -CPD-22732 SMILE C[NH2+][C@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-22732 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-22732 InChIKey KWGRBVOPPLSCSI-SCZZXKLOSA-O Marvin 26.1 7 2026-09-18 -CPD-22733 SMILE CC(=O)[C@@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22733 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m1/s1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22733 InChIKey ZBFFNPODXBJBPW-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD-22734 SMILE CC(=O)[C@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22734 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22734 InChIKey ZBFFNPODXBJBPW-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-22735 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-22735 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-22735 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -CPD-22736 SMILE OC[C@H](O)c1ccccc1 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22736 InChI InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1 C8H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-22736 InChIKey PWMWNFMRSKOCEY-QMMMGPOBSA-N 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InChI=1S/C37H49N9O10S2/c1-19(38)3-5-21(47)11-30(54)45-36(7-8-36)26(50)13-28(52)41-15-25(49)23-17-58-35(44-23)33(40)34(56)24-18-57-32(43-24)16-42-29(53)14-27(51)37(9-10-37)46-31(55)12-22(48)6-4-20(2)39/h17-20,33H,3-16,38-40H2,1-2H3,(H,41,52)(H,42,53)(H,45,54)(H,46,55)/p-2/t19-,20-,33-/m0/s1 C37H47N9O10S2 -2 Marvin 26.1 7 2026-09-18 -CPD-22758 InChIKey GYHFSHJPDFYZDE-SHROTLKGSA-L Marvin 26.1 7 2026-09-18 -CPD-22759 SMILE COc1cc(\C=C\C(=O)CC([O-])=O)ccc1O C12H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22759 InChI InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)/p-1/b4-2+ C12H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-22759 InChIKey CXMRDTYDEINMSY-DUXPYHPUSA-M Marvin 26.1 7 2026-09-18 -CPD-22761 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-22761 InChI InChI=1S/C30H52O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-22761 InChIKey HWVWXEOIUCFPQJ-BPYUMQNDSA-N Marvin 26.1 7 2026-09-18 -CPD-22762 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-22762 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h19-25,32H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-22762 InChIKey XEGWDDJDOFYUBF-BPYUMQNDSA-N Marvin 26.1 7 2026-09-18 -CPD-22763 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22763 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22763 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 -CPD-22764 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-22764 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-22764 InChIKey JOBRDKSINVPTQA-LVSAPHKCSA-N Marvin 26.1 7 2026-09-18 -CPD-22765 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22765 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,20-23,26,30-31H,7,9-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22765 InChIKey FCBZHKUEDRJCAS-HUWKDVIGSA-N Marvin 26.1 7 2026-09-18 -CPD-22766 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-22766 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,18,20-23,26,31H,7,9-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-22766 InChIKey VIFGWTCNTQQMHH-HUWKDVIGSA-N Marvin 26.1 7 2026-09-18 -CPD-22767 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-22767 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h19-23,26,30-31H,7-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-22767 InChIKey JBASSMQXCFRUTA-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 -CPD-22768 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22768 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h18-23,26,31H,7-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-22768 InChIKey LJWYQSYNCSBLAT-PMIIOQGLSA-N Marvin 26.1 7 2026-09-18 -CPD-22769 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC3CCO)C3=N[C@@H](C)CC3)n2)C(CCO)N=C1[O-] C37H38N8O9S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22769 InChI 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InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22772 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-18 -CPD-22773 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-18 -CPD-22773 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 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CC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@@H]1O C21H36O13 0 Marvin 26.1 7 2026-09-18 -CPD-22781 InChI InChI=1S/C21H36O13/c1-9(2)5-13(25)31-17-15(27)16(32-19(29)10(3)4)12(7-23)30-20(17)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 C21H36O13 0 Marvin 26.1 7 2026-09-18 -CPD-22781 InChIKey IEUPYHGOMPACIF-FXCDUNLXSA-N Marvin 26.1 7 2026-09-18 -CPD-22782 SMILE CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)C)C1OC(=O)CC(C)C C27H46O14 0 Marvin 26.1 7 2026-09-18 -CPD-22782 InChI InChI=1S/C27H46O14/c1-13(2)7-18(31)37-22-17(11-29)36-26(41-27(12-30)25(35)21(34)16(10-28)40-27)24(39-20(33)9-15(5)6)23(22)38-19(32)8-14(3)4/h13-17,21-26,28-30,34-35H,7-12H2,1-6H3/t16-,17-,21-,22-,23?,24-,25+,26-,27+/m1/s1 C27H46O14 0 Marvin 26.1 7 2026-09-18 -CPD-22782 InChIKey XBSYAKWIZDIKHJ-PDMWCBMLSA-N Marvin 26.1 7 2026-09-18 -CPD-22783 SMILE 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[NH3+][C@H]1CCSC1=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 -CPD-22841 InChI InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NOS 1 Marvin 26.1 7 2026-09-18 -CPD-22841 InChIKey KIWQWJKWBHZMDT-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -CPD-22842 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-18 -CPD-22842 InChI InChI=1S/C55H82N16O22S3/c1-20-33(68-45(71-44(20)58)25(12-31(57)75)63-13-24(56)52(86)87)49(84)70-35(41(26-14-60-19-64-26)91-54-43(39(79)37(77)29(15-72)90-54)92-53-40(80)42(93-55(59)88)38(78)30(16-73)89-53)50(85)65-22(3)36(76)21(2)46(81)69-34(23(4)74)48(83)62-10-8-32-66-28(18-94-32)51-67-27(17-95-51)47(82)61-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,63,72-74,76-80H,7-13,15-16,56H2,1-6H3,(H12-,57,58,59,60,61,62,64,65,68,69,70,71,75,81,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-18 -CPD-22842 InChIKey LEWBSQHVMFJVKL-UAPAGMARSA-I Marvin 26.1 7 2026-09-18 -CPD-22843 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-18 -CPD-22843 InChI InChI=1S/C55H83N19O22S2/c1-19-32(71-44(74-43(19)58)24(11-30(57)78)66-12-23(56)51(89)90)48(87)73-34(40(25-13-62-18-67-25)94-53-42(38(82)36(80)28(14-75)93-53)95-52-39(83)41(96-55(61)91)37(81)29(15-76)92-52)49(88)68-21(3)35(79)20(2)45(84)72-33(22(4)77)47(86)64-10-7-31-69-27(17-97-31)50-70-26(16-98-50)46(85)63-8-5-6-9-65-54(59)60/h13,16-18,20-24,28-29,33-42,52-53,66,75-77,79-83H,5-12,14-15,56H2,1-4H3,(H17,57,58,59,60,61,62,63,64,65,67,68,71,72,73,74,78,84,85,86,87,88,89,90,91)/p-5/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-18 -CPD-22843 InChIKey LLTVKKUZZXVOKE-XOGQCRKLSA-I Marvin 26.1 7 2026-09-18 -CPD-22844 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-18 -CPD-22844 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-19-17(29)18(34-21(31)12(4)6-2)14(9-25)32-22(19)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-18 -CPD-22844 InChIKey CAUACLSFDQWKFG-RKDMRZTDSA-N Marvin 26.1 7 2026-09-18 -CPD-22845 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1O C24H42O13 0 Marvin 26.1 7 2026-09-18 -CPD-22845 InChI InChI=1S/C24H42O13/c1-5-12(3)7-16(28)34-20-15(10-26)33-23(21(19(20)31)35-17(29)8-13(4)6-2)37-24(11-27)22(32)18(30)14(9-25)36-24/h12-15,18-23,25-27,30-32H,5-11H2,1-4H3/t12?,13?,14-,15-,18-,19+,20-,21-,22+,23-,24+/m1/s1 C24H42O13 0 Marvin 26.1 7 2026-09-18 -CPD-22845 InChIKey SQDUDYNXPIKMIL-IPRPLQFASA-N Marvin 26.1 7 2026-09-18 -CPD-22846 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-18 -CPD-22846 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-18-14(9-25)32-22(19(17(18)29)34-21(31)12(4)6-2)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-18 -CPD-22846 InChIKey XJPINFFYKDHISM-RKDMRZTDSA-N Marvin 26.1 7 2026-09-18 -CPD-22847 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CO C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22847 InChI InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(32)25-5-6-52-14(33)7-31)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,31,34-35H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22847 InChIKey KLHKNYVUTZICKN-GRFIIANRSA-I Marvin 26.1 7 2026-09-18 -CPD-22849 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22849 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33-34,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22849 InChIKey BVHGMPGZFKLLFH-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 -CPD-22850 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CO C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22850 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,33,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-22850 InChIKey ZGROLMKXHYZSAX-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -CPD-22851 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CO C9H17NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22851 InChI InChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3/t7-/m1/s1 C9H17NO5 0 Marvin 26.1 7 2026-09-18 -CPD-22851 InChIKey CGALRBHTEZSWGM-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -CPD-22852 SMILE OC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C6H5O8 -3 Marvin 26.1 7 2026-09-18 -CPD-22852 InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O8 -3 Marvin 26.1 7 2026-09-18 -CPD-22852 InChIKey ZMJBYMUCKBYSCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-22853 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-18 -CPD-22853 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-24-23(41-27(37)17(6)9-3)19(13-31)38-28(25(24)40-21(34)11-16(5)8-2)43-29(14-32)26(36)22(35)18(12-30)42-29/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-18 -CPD-22853 InChIKey QXYKHDWYDBXLSE-JTUYDBHFSA-N Marvin 26.1 7 2026-09-18 -CPD-22854 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1OC(=O)CC(C)CC C30H52O14 0 Marvin 26.1 7 2026-09-18 -CPD-22854 InChI InChI=1S/C30H52O14/c1-7-16(4)10-21(34)40-25-20(14-32)39-29(44-30(15-33)28(38)24(37)19(13-31)43-30)27(42-23(36)12-18(6)9-3)26(25)41-22(35)11-17(5)8-2/h16-20,24-29,31-33,37-38H,7-15H2,1-6H3/t16?,17?,18?,19-,20-,24-,25-,26+,27-,28+,29-,30+/m1/s1 C30H52O14 0 Marvin 26.1 7 2026-09-18 -CPD-22854 InChIKey YLIVYWISYOMHIG-AKVKYBDNSA-N Marvin 26.1 7 2026-09-18 -CPD-22855 SMILE CCC(C)CC(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)C(C)CC C28H48O14 0 Marvin 26.1 7 2026-09-18 -CPD-22855 InChI InChI=1S/C28H48O14/c1-7-14(4)10-19(32)38-22-21(39-25(35)15(5)8-2)18(12-30)37-27(23(22)40-26(36)16(6)9-3)42-28(13-31)24(34)20(33)17(11-29)41-28/h14-18,20-24,27,29-31,33-34H,7-13H2,1-6H3/t14?,15?,16?,17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1 C28H48O14 0 Marvin 26.1 7 2026-09-18 -CPD-22855 InChIKey NBEYLRYKRAGVKN-PGTAYRBHSA-N Marvin 26.1 7 2026-09-18 -CPD-22856 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-18 -CPD-22856 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-23-19(13-31)38-28(43-29(14-32)26(36)22(35)18(12-30)42-29)25(41-27(37)17(6)9-3)24(23)40-21(34)11-16(5)8-2/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-18 -CPD-22856 InChIKey KESNHHDGENFXHU-JTUYDBHFSA-N Marvin 26.1 7 2026-09-18 -CPD-22857 SMILE COc1cc(ccc1O)-c1ccc(O)c(OC)c1 C14H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-22857 InChI InChI=1S/C14H14O4/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3 C14H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-22857 InChIKey JJTJFVSZYDSLOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-22858 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C31H52O15 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -CPD-22984 InChIKey OSCCDBFHNMXNME-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 -CPD-22986 SMILE [NH3+][C@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22986 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m1/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-22986 InChIKey GFXYTQPNNXGICT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD-22987 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22987 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-22987 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 -CPD-22988 SMILE OC[C@H]1O[C@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)C(O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-22988 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12?,13-,15-/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-22988 InChIKey DQDHUJRGSAIBJC-KLPUPAHNSA-N Marvin 26.1 7 2026-09-18 -CPD-22989 SMILE C[NH+]1CCC[C@@H]1CC(=O)C[C@@H]1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-18 -CPD-22989 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+ C13H26N2O 2 Marvin 26.1 7 2026-09-18 -CPD-22989 InChIKey ZEBIACKKLGVLFZ-TXEJJXNPSA-P Marvin 26.1 7 2026-09-18 -CPD-22990 SMILE COc1ccc2c3c4[C@H](CC(C)(C)OO[C@H](C=C(C)C)n4c2c1)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)C3=O C27H31N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-22990 InChI InChI=1S/C27H31N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,27+/m0/s1 C27H31N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-22990 InChIKey UZFGSEBLPZQQGI-WUBMGLGTSA-N Marvin 26.1 7 2026-09-18 -CPD-22992 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-22993 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(CO):C:7:C:C:1:[N]:26 C35H33MgN4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-22994 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(C(O)O):C:7:C:C:1:[N]:26 C35H33MgN4O7 -1 Marvin 26.1 7 2026-09-18 -CPD-22996 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C2=O):[N]:16 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-18 -CPD-22997 SMILE [Mg++].COC(=O)C1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(CO)c4C=C C55H72MgN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-22997 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-29,31-33,36,40,51,56-57,60H,1-2,14-24,26,30H2,3-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H72MgN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-22997 InChIKey ITDWWARAMPXGIE-MKSFNABCSA-N Marvin 26.1 7 2026-09-18 -CPD-22998 SMILE O.[W+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H24N10O13P2S4W 0 Marvin 26.1 7 2026-09-18 -CPD-22998 InChI InChI=1S/2C10H14N5O6PS2.H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);1H2;/q;;;+4/p-4/t2*2-,3+,9-;;/m11../s1 C20H24N10O13P2S4W 0 Marvin 26.1 7 2026-09-18 -CPD-22998 InChIKey DXOFBOMFNKNZLE-BURDSJQCSA-J Marvin 26.1 7 2026-09-18 -CPD-22999 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 -CPD-22999 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H12N5O8PS2W 0 Marvin 26.1 7 2026-09-18 -CPD-22999 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-18 -CPD-23 SMILE S.S.S.[Fe].[Fe].[Fe] Fe3S3 0 Marvin 26.1 7 2026-09-18 -CPD-23 InChI InChI=1S/3Fe.3H2S/h;;;3*1H2 Fe3S3 0 Marvin 26.1 7 2026-09-18 -CPD-23 InChIKey ZANURWYCKNBWAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-230 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-230 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-230 InChIKey PVXPPJIGRGXGCY-IPFGBZKGSA-N Marvin 26.1 7 2026-09-18 -CPD-23000 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C2O):[N]:16 C55H74MgN4O5 0 Marvin 26.1 7 2026-09-18 -CPD-23001 SMILE COC(=O)[C@H]1C(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2[nH]3)c(C)c5C=C)c(C)c4C=C C55H72N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-23001 InChI InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,26,28-33,37,41,51,56,59H,1-2,15-25,27H2,3-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H72N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-23001 InChIKey KHGGQGTUEUNWJT-RCBXBCQGSA-N Marvin 26.1 7 2026-09-18 -CPD-23007 SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-23007 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6-,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-23007 InChIKey BGWQRWREUZVRGI-XJWWOKRRSA-N Marvin 26.1 7 2026-09-18 -CPD-23008 SMILE CCCCC(CC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23008 InChI InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23008 InChIKey OBETXYAYXDNJHR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23009 SMILE [O-]C(=O)CCCCCCCCCCCCC([O-])=O C14H24O4 -2 Marvin 26.1 7 2026-09-18 -CPD-23009 InChI InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2 C14H24O4 -2 Marvin 26.1 7 2026-09-18 -CPD-23009 InChIKey HQHCYKULIHKCEB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-2301 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-2301 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-18 -CPD-2301 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23010 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-18 -CPD-23010 InChI InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- C22H43NO 0 Marvin 26.1 7 2026-09-18 -CPD-23010 InChIKey UAUDZVJPLUQNMU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-23011 SMILE CCCCCCCCCCCCCC(=O)OC(CO)CO C17H34O4 0 Marvin 26.1 7 2026-09-18 -CPD-23011 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3 C17H34O4 0 Marvin 26.1 7 2026-09-18 -CPD-23011 InChIKey TVIMZSOUQXNWHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23012 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23012 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23012 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD-23013 SMILE CC[C@H](C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23013 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23013 InChIKey SNCKGJWJABDZHI-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-18 -CPD-23014 SMILE CSCC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-23014 InChI InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-23014 InChIKey RQNSKRXMANOPQY-BQBZGAKWSA-L Marvin 26.1 7 2026-09-18 -CPD-23015 SMILE C[C@@H](O)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-23015 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-23015 InChIKey GWNXFCYUJXASDX-ZDLURKLDSA-L Marvin 26.1 7 2026-09-18 -CPD-23016 SMILE CC(C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23016 InChI InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23016 InChIKey AQAKHZVPOOGUCK-XPUUQOCRSA-L Marvin 26.1 7 2026-09-18 -CPD-23017 SMILE CC(C)[C@H]([NH3+])C([O-])=NCC([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23017 InChI InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23017 InChIKey IOUPEELXVYPCPG-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-23018 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC[NH2+]1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23018 InChI InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23018 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-23019 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-23019 InChI InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-23019 InChIKey MTWJTFBVRDGROD-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -CPD-23020 SMILE C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C17H21N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-23020 InChI InChI=1S/C17H23N3O4/c1-11(17(23)24)19-16(22)14(10-12-6-3-2-4-7-12)20-15(21)13-8-5-9-18-13/h2-4,6-7,11,13-14,18H,5,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t11-,13-,14-/m0/s1 C17H21N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD-23020 InChIKey ZUZINZIJHJFJRN-UBHSHLNASA-L Marvin 26.1 7 2026-09-18 -CPD-23021 SMILE Oc1ccc(C[C@H](N=C([O-])[C@@H]2CCC[NH2+]2)C([O-])=O)cc1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23021 InChI InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/p-1/t11-,12-/m0/s1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23021 InChIKey OIDKVWTWGDWMHY-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -CPD-23022 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23022 InChI InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23022 InChIKey STTYIMSDIYISRG-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -CPD-23023 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23023 InChI InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-2/t5-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-23023 InChIKey OBTCMSPFOITUIJ-FSPLSTOPSA-L Marvin 26.1 7 2026-09-18 -CPD-23024 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23024 InChI InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23024 InChIKey HSRXSKHRSXRCFC-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -CPD-23025 SMILE CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C11H20N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23025 InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 C11H20N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23025 InChIKey VTJUNIYRYIAIHF-IUCAKERBSA-N Marvin 26.1 7 2026-09-18 -CPD-23026 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 C10H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23026 InChI InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)/t7-,8-/m0/s1 C10H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23026 InChIKey RWCOTTLHDJWHRS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 -CPD-23028 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23028 InChI InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23028 InChIKey XGDCYUQSFDQISZ-BQBZGAKWSA-M Marvin 26.1 7 2026-09-18 -CPD-23029 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])[C@@H](C)O)C([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23029 InChI InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/p-1/t6-,7+,8+/m1/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23029 InChIKey BQBCIBCLXBKYHW-CSMHCCOUSA-M Marvin 26.1 7 2026-09-18 -CPD-23030 SMILE OCCOCCOCCOCCO C8H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-23030 InChI InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 C8H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-23030 InChIKey UWHCKJMYHZGTIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23032 SMILE C[NH2+]CC(=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-23032 InChI InChI=1S/C4H7NO3/c1-5-2-3(6)4(7)8/h5H,2H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-23032 InChIKey GDCYFLKZEZYNKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23033 SMILE C[NH2+]C[C@H](NC([O-])=O)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23033 InChI InChI=1S/C5H10N2O4/c1-6-2-3(4(8)9)7-5(10)11/h3,6-7H,2H2,1H3,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23033 InChIKey HIUDBWCMRLKCBU-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-23034 SMILE CN1CC([NH+]=C1[O-])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23034 InChI InChI=1S/C5H8N2O3/c1-7-2-3(4(8)9)6-5(7)10/h3H,2H2,1H3,(H,6,10)(H,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23034 InChIKey AEDVCQIVTIIFMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-231 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-231 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-231 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-232 SMILE [NH3+][C@@H](CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-232 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-232 InChIKey JYPHNHPXFNEZBR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD-23203 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-23203 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-23203 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 -CPD-23205 SMILE CN(C)c1ccc(cc1)N(C)C C10H16N2 0 Marvin 26.1 7 2026-09-18 -CPD-23205 InChI InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3 C10H16N2 0 Marvin 26.1 7 2026-09-18 -CPD-23205 InChIKey CJAOGUFAAWZWNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23206 SMILE CN(C)c1ccc(Nc2ccc(cc2)N(C)C)cc1 C16H21N3 0 Marvin 26.1 7 2026-09-18 -CPD-23206 InChI InChI=1S/C16H21N3/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4/h5-12,17H,1-4H3 C16H21N3 0 Marvin 26.1 7 2026-09-18 -CPD-23206 InChIKey ZPGZNKGKCSYBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23208 SMILE [O-]C(=O)C1=CNC=CC1=[NH2+] C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23208 InChI InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23208 InChIKey IASBMUIXBJNMDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23209 SMILE [O-]C(=O)C1=CNC(=[NH2+])C=C1 C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23209 InChI InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23209 InChIKey ZCIFWRHIEBXBOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23210 SMILE Nc1ncccc1C([O-])=O C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23210 InChI InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)/p-1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23210 InChIKey KPIVDNYJNOPGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23211 SMILE CC(CCC=C(C)C)C=C C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23211 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23211 InChIKey FUDNBFMOXDUIIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23212 SMILE CC(C)[C@H]1CC[C@@H](C)C=C1 C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23212 InChI InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1 C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23212 InChIKey WHNGPXQYYRWQAS-VHSXEESVSA-N Marvin 26.1 7 2026-09-18 -CPD-23213 SMILE CCCCC\C=C\C C8H16 0 Marvin 26.1 7 2026-09-18 -CPD-23213 InChI InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+ C8H16 0 Marvin 26.1 7 2026-09-18 -CPD-23213 InChIKey ILPBINAXDRFYPL-HWKANZROSA-N Marvin 26.1 7 2026-09-18 -CPD-23214 SMILE CCC(=C)CCC=C(C)C C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23214 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7H,4-6,8H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23214 InChIKey URHLAZIFTACBJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23215 SMILE CC1CCC2C(C1)C2(C)C C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23215 InChI InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-18 -CPD-23215 InChIKey BWRHOYDPVJPXMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23216 SMILE CC([*])CC(C)CC(C)CC(C)CC(C)[*] C14H28 0 Marvin 26.1 7 2026-09-18 -CPD-23217 SMILE [*]CCCCCCCCC[*] C9H18 0 Marvin 26.1 7 2026-09-18 -CPD-23218 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23218 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23218 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-18 -CPD-23219 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-23219 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-18 -CPD-23219 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 -CPD-23221 SMILE CSCC=O C3H6OS 0 Marvin 26.1 7 2026-09-18 -CPD-23221 InChI InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 C3H6OS 0 Marvin 26.1 7 2026-09-18 -CPD-23221 InChIKey NCNSBFDGXBKAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23223 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23223 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(45-69)81-67)82-66-63(73)62(72)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62+,63-,64-,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23223 InChIKey YIEBCVAXGODIBT-MFGRNCNISA-L Marvin 26.1 7 2026-09-18 -CPD-23224 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23224 InChI InChI=1S/C73H122O22P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-88-96(84,85)95-97(86,87)94-73-68(83)70(63(78)60(45-75)90-73)93-72-67(82)65(80)69(61(46-76)91-72)92-71-66(81)64(79)62(77)59(44-74)89-71/h13,25,27,29,31,33,35,37,39,41,43,59-83H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23224 InChIKey UUOBPLQNWTZJRI-CDOAACBZSA-L Marvin 26.1 7 2026-09-18 -CPD-23225 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C75H122O23P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23225 InChI InChI=1S/C75H124O23P2/c1-14-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)47-91-99(86,87)98-100(88,89)97-75-70(85)72(65(80)61(45-76)92-75)96-74-69(84)67(82)71(62(46-77)93-74)95-73-68(83)66(81)64(79)63(94-73)48-90-60(13)78/h14,26,28,30,32,34,36,38,40,42,44,61-77,79-85H,15-25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,86,87)(H,88,89)/p-2/b49-14-,50-26-,51-28-,52-30-,53-32-,54-34-,55-36-,56-38-,57-40+,58-42+,59-44+/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-/m1/s1 C75H122O23P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23225 InChIKey HXYSVNKIZUHVLM-AJZLPWSQSA-L Marvin 26.1 7 2026-09-18 -CPD-23226 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C81H132O28P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23226 InChI InChI=1S/C81H134O28P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-100-110(95,96)109-111(97,98)108-81-74(94)77(67(87)63(46-83)102-81)107-79-72(92)69(89)75(64(47-84)103-79)105-80-73(93)70(90)76(65(104-80)49-99-61(13)85)106-78-71(91)68(88)66(86)62(45-82)101-78/h14,26,28,30,32,34,36,38,40,42,44,62-84,86-94H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,95,96)(H,97,98)/p-2/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-/m1/s1 C81H132O28P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23226 InChIKey CHSAUWKSMJDMND-OGNASGJPSA-L Marvin 26.1 7 2026-09-18 -CPD-23227 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C87H142O33P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23227 InChI InChI=1S/C87H144O33P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-110-121(104,105)120-122(106,107)119-87-79(103)82(70(94)64(46-89)112-87)118-85-77(101)73(97)80(65(47-90)113-85)116-86-78(102)74(98)81(67(115-86)50-108-62(13)91)117-84-76(100)72(96)69(93)66(114-84)49-109-83-75(99)71(95)68(92)63(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,63-90,92-103H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,104,105)(H,106,107)/p-2/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-/m1/s1 C87H142O33P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23227 InChIKey ZMRWWFCOSIGFTO-QOQGLAALSA-L Marvin 26.1 7 2026-09-18 -CPD-23228 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C93H152O38P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23228 InChI InChI=1S/C93H154O38P2/c1-14-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)48-120-132(113,114)131-133(115,116)130-93-84(112)87(73(101)65(46-95)122-93)129-91-82(110)77(105)85(66(47-96)123-91)127-92-83(111)78(106)86(69(126-92)51-117-63(13)97)128-90-81(109)76(104)72(100)68(125-90)50-119-89-80(108)75(103)71(99)67(124-89)49-118-88-79(107)74(102)70(98)64(45-94)121-88/h14,26,28,30,32,34,36,38,40,42,44,64-96,98-112H,15-25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,113,114)(H,115,116)/p-2/b52-14-,53-26-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40+,61-42+,62-44+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92+,93-/m1/s1 C93H152O38P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23228 InChIKey KQUDRIOMTLLUOJ-UOIHPKEDSA-L Marvin 26.1 7 2026-09-18 -CPD-23229 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C99H162O43P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23229 InChI InChI=1S/C99H164O43P2/c1-14-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)49-129-143(122,123)142-144(124,125)141-99-88(121)92(76(109)67(47-102)132-99)140-97-85(118)80(113)89(68(48-103)133-97)137-98-86(119)81(114)90(71(136-98)52-126-64(13)104)138-96-84(117)79(112)74(107)70(135-96)51-127-93-82(115)78(111)73(106)69(134-93)50-128-94-87(120)91(75(108)66(46-101)130-94)139-95-83(116)77(110)72(105)65(45-100)131-95/h14,26,28,30,32,34,36,38,40,42,44,65-103,105-121H,15-25,27,29,31,33,35,37,39,41,43,45-52H2,1-13H3,(H,122,123)(H,124,125)/p-2/b53-14-,54-26-,55-28-,56-30-,57-32-,58-34-,59-36-,60-38-,61-40+,62-42+,63-44+/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98+,99-/m1/s1 C99H162O43P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23229 InChIKey SLLLPSNZBAAIJR-QOEMTKNNSA-L Marvin 26.1 7 2026-09-18 -CPD-23230 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C103H165O46P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23230 InChI InChI=1S/C103H168O46P2/c1-14-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)50-136-150(128,129)149-151(130,131)148-103-92(127)96(80(115)68(48-105)138-103)147-101-89(124)84(119)93(69(49-106)139-101)144-102-90(125)85(120)94(73(143-102)54-132-66(13)107)145-99-87(122)83(118)78(113)72(142-99)53-134-97-86(121)81(116)77(112)71(140-97)52-135-98-91(126)95(79(114)67(47-104)137-98)146-100-88(123)82(117)76(111)70(141-100)51-133-75(110)46-45-74(108)109/h14,26,28,30,32,34,36,38,40,42,44,67-73,76-106,111-127H,15-25,27,29,31,33,35,37,39,41,43,45-54H2,1-13H3,(H,108,109)(H,128,129)(H,130,131)/p-3/b55-14-,56-26-,57-28-,58-30-,59-32-,60-34-,61-36-,62-38-,63-40+,64-42+,65-44+/t67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99+,100+,101+,102+,103-/m1/s1 C103H165O46P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23230 InChIKey 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2026-09-18 -CPD-23232 InChI InChI=1S/C109H178O51P2/c1-14-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)51-145-161(137,138)160-162(139,140)159-109-96(136)100(82(122)70(49-112)148-109)156-106-92(132)87(127)97(71(50-113)149-106)154-107-93(133)88(128)98(75(153-107)55-141-67(13)114)155-105-91(131)86(126)80(120)73(151-105)54-143-102-89(129)85(125)79(119)72(150-102)53-144-103-94(134)99(81(121)69(48-111)146-103)158-108-95(135)101(157-104-90(130)84(124)78(118)68(47-110)147-104)83(123)74(152-108)52-142-77(117)46-45-76(115)116/h14,26,28,30,32,34,36,38,40,42,44,68-75,78-113,118-136H,15-25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,115,116)(H,137,138)(H,139,140)/p-3/b56-14-,57-26-,58-28-,59-30-,60-32-,61-34-,62-36-,63-38-,64-40+,65-42+,66-44+/t68-,69-,70-,71-,72-,73-,74-,75-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107+,108+,109-/m1/s1 C109H175O51P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23232 InChIKey HHGBWCNAAILKJM-HODUSJLRSA-K Marvin 26.1 7 2026-09-18 -CPD-23233 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C112H176O53P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23233 InChI InChI=1S/C112H180O53P2/c1-15-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)51-149-166(140,141)165-167(142,143)164-110-96(137)101(82(123)70(49-114)151-110)160-106-91(132)86(127)97(71(50-115)152-106)158-107-92(133)87(128)98(75(156-107)55-144-68(13)116)159-105-90(131)85(126)80(121)73(154-105)54-146-103-89(130)84(125)79(120)72(153-103)53-147-104-94(135)100(81(122)69(48-113)150-104)162-109-95(136)102(83(124)74(155-109)52-145-78(119)47-46-77(117)118)161-108-93(134)88(129)99-76(157-108)56-148-112(14,163-99)111(138)139/h15,27,29,31,33,35,37,39,41,43,45,69-76,79-110,113-115,120-137H,16-26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,117,118)(H,138,139)(H,140,141)(H,142,143)/p-4/b57-15-,58-27-,59-29-,60-31-,61-33-,62-35-,63-37-,64-39-,65-41+,66-43+,67-45+/t69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82+,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105+,106+,107+,108+,109+,110-,112-/m1/s1 C112H176O53P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23233 InChIKey WDEUFLHLHNHGOX-BHAVIHRTSA-J Marvin 26.1 7 2026-09-18 -CPD-23236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23236 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23236 InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-M Marvin 26.1 7 2026-09-18 -CPD-23237 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23237 InChI InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23237 InChIKey CREVIXFSUWYGRJ-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 -CPD-23238 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23238 InChI InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23238 InChIKey WCFIGQHNBJXROP-IHMUCKAYSA-M Marvin 26.1 7 2026-09-18 -CPD-23240 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23240 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23240 InChIKey RPKLZQLYODPWTM-KBMWBBLPSA-M Marvin 26.1 7 2026-09-18 -CPD-23241 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23241 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23241 InChIKey RPKLZQLYODPWTM-NIRKWIOJSA-M Marvin 26.1 7 2026-09-18 -CPD-23242 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23242 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23242 InChIKey RPKLZQLYODPWTM-LVVAJZGHSA-M Marvin 26.1 7 2026-09-18 -CPD-23243 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23243 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23243 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-18 -CPD-23245 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23245 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23245 InChIKey CFLVYJJIZHNITM-HRZOSYEASA-M Marvin 26.1 7 2026-09-18 -CPD-23247 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23247 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23247 InChIKey CVNYHSDFZXHMMJ-VPUMZWJWSA-M Marvin 26.1 7 2026-09-18 -CPD-23249 SMILE COC(=O)\C=C(\O)/C=C\C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23249 InChI InChI=1S/C7H8O5/c1-12-7(11)4-5(8)2-3-6(9)10/h2-4,8H,1H3,(H,9,10)/p-1/b3-2-,5-4+ C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23249 InChIKey SYMRBBQTIOFYRC-AWYLAFAOSA-M Marvin 26.1 7 2026-09-18 -CPD-23250 SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C25H31N4O25P5 -5 Marvin 26.1 7 2026-09-18 -CPD-23251 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C20H25N4O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-23253 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23253 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23253 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23254 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23254 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23254 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23255 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23255 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23255 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23256 SMILE CN(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C10H13ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23256 InChI InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C10H13ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23256 InChIKey JXCGFZXSOMJFOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23257 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23257 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23257 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23258 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23258 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23258 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23259 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23259 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23259 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23260 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23260 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23260 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23261 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23261 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23261 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23263 SMILE CON(C)C(=O)Nc1ccc([*])c([*])c1 C9H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23264 SMILE Nc1ccc([*])c([*])c1 C6H5N 0 Marvin 26.1 7 2026-09-18 -CPD-23265 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-18 -CPD-23265 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-18 -CPD-23265 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-23266 SMILE CC(C)c1ccc(NC([O-])=[NH2+])cc1 C10H14N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23266 InChI InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) C10H14N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23266 InChIKey ABBKOIZWGCVCKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23267 SMILE CC(C)c1ccc(N)cc1 C9H13N 0 Marvin 26.1 7 2026-09-18 -CPD-23267 InChI InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 C9H13N 0 Marvin 26.1 7 2026-09-18 -CPD-23267 InChIKey LRTFPLFDLJYEKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23268 SMILE CC(C)c1ccc(O)c(O)c1 C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-23268 InChI InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-23268 InChIKey WYVMDJWLFVQZAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23269 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-23269 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-23269 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23270 SMILE Oc1cccc(C=O)c1O C7H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-23270 InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-18 -CPD-23270 InChIKey IXWOUPGDGMCKGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23271 SMILE COc1cccc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23271 InChI InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23271 InChIKey AUZQQIPZESHNMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23272 SMILE O\C(C([O-])=O)=C(\C=O)/C=C/C=O C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23272 InChI InChI=1S/C7H6O5/c8-3-1-2-5(4-9)6(10)7(11)12/h1-4,10H,(H,11,12)/p-1/b2-1+,6-5+ C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23272 InChIKey WODOYSBWWMAUQD-DJKAJFNQSA-M Marvin 26.1 7 2026-09-18 -CPD-23273 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-18 -CPD-23273 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-18 -CPD-23273 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-18 -CPD-23274 SMILE C[NH+]=C([O-])Nc1ccc(C)c(Cl)c1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23274 InChI InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23274 InChIKey GUMFWXBSFOHZDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23275 SMILE COc1ccc(NC([O-])=[NH+]C)cc1Cl C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23275 InChI InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23275 InChIKey YWHRNWZTCCNWSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23276 SMILE C[NH+]=C([O-])Nc1ccc(Cl)cc1 C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23276 InChI InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12) C8H9ClN2O 0 Marvin 26.1 7 2026-09-18 -CPD-23276 InChIKey XOXCBXRQHPLFNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23277 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23277 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23277 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23278 SMILE C[NH+]=C([O-])Nc1cccc(c1)C(F)(F)F C9H9F3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23278 InChI InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15) C9H9F3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23278 InChIKey SPOVEJAPXRPMBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23279 SMILE C[NH+]=C([O-])Nc1ccccc1 C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23279 InChI InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11) C8H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-23279 InChIKey SQBHGDSDVWCPHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23280 SMILE Cc1ccc(N)cc1Cl C7H8ClN 0 Marvin 26.1 7 2026-09-18 -CPD-23280 InChI InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 C7H8ClN 0 Marvin 26.1 7 2026-09-18 -CPD-23280 InChIKey RQKFYFNZSHWXAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23281 SMILE Nc1cccc(c1)C(F)(F)F C7H6F3N 0 Marvin 26.1 7 2026-09-18 -CPD-23281 InChI InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 C7H6F3N 0 Marvin 26.1 7 2026-09-18 -CPD-23281 InChIKey VIUDTWATMPPKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23283 SMILE COc1ccc(N)cc1Cl C7H8ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-23283 InChI InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3 C7H8ClNO 0 Marvin 26.1 7 2026-09-18 -CPD-23283 InChIKey XQVCBOLNTSUFGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23285 SMILE Nc1ccc(Cl)cc1 C6H6ClN 0 Marvin 26.1 7 2026-09-18 -CPD-23285 InChI InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6ClN 0 Marvin 26.1 7 2026-09-18 -CPD-23285 InChIKey QSNSCYSYFYORTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23286 SMILE Nc1ccc(Br)c(Cl)c1 C6H5BrClN 0 Marvin 26.1 7 2026-09-18 -CPD-23286 InChI InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5BrClN 0 Marvin 26.1 7 2026-09-18 -CPD-23286 InChIKey QLYHPNUFNZJXOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23287 SMILE Nc1ccc(Br)cc1 C6H6BrN 0 Marvin 26.1 7 2026-09-18 -CPD-23287 InChI InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6BrN 0 Marvin 26.1 7 2026-09-18 -CPD-23287 InChIKey WDFQBORIUYODSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23288 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23288 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10-,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23288 InChIKey PUBYMNIINUUJLL-JLRFRXRNSA-K Marvin 26.1 7 2026-09-18 -CPD-23289 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@H](O)[C@H]1O C15H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23289 InChI InChI=1S/C15H25N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H22N3O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23289 InChIKey RBSGALFMWNEUMX-SAINOKEESA-K Marvin 26.1 7 2026-09-18 -CPD-23290 SMILE C[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-23290 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4-,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-23290 InChIKey SHZGCJCMOBCMKK-CBPJZXOFSA-N Marvin 26.1 7 2026-09-18 -CPD-23296 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(CO)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-23296 InChI InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-23296 InChIKey NKGGFTFDYGTUSL-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 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2026-09-18 -CPD-23299 InChIKey YPWYNONCSGZEQQ-ICSRJNTNSA-N Marvin 26.1 7 2026-09-18 -CPD-233 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-233 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-233 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -CPD-23300 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-23300 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,20-24,28H,6-15H2,1-4H3/p+1/t16-,17-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD-23300 InChIKey ORMODAWSCPCRNN-HMLYJFOKSA-O Marvin 26.1 7 2026-09-18 -CPD-23301 SMILE CCCCCCCCCCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23301 InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23301 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23302 SMILE [O-]C(=O)CCCCCCCCC=C C11H19O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23302 InChI InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1 C11H19O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23302 InChIKey FRPZMMHWLSIFAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23303 SMILE [O-]C(=O)CCCCCCCC#C C10H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23303 InChI InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h1H,3-9H2,(H,11,12)/p-1 C10H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23303 InChIKey KHOZXYSECXUORA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23304 SMILE CNC1=C(Cl)C(=O)N(N=C1)c1cccc(c1)C(F)(F)F C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 -CPD-23304 InChI InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-18 -CPD-23304 InChIKey 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InChIKey LCXSEVFWDVGICR-YRNVUSSQSA-Q Marvin 26.1 7 2026-09-18 -CPD-23336 SMILE [NH3+]CCCC=[NH2+] C4H12N2 2 Marvin 26.1 7 2026-09-18 -CPD-23336 InChI InChI=1S/C4H10N2/c5-3-1-2-4-6/h3,5H,1-2,4,6H2/p+2 C4H12N2 2 Marvin 26.1 7 2026-09-18 -CPD-23336 InChIKey KKGJQGHGLGXNII-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-23338 SMILE [NH3+]CCCCC[NH2+]CCCC[NH3+] C9H26N3 3 Marvin 26.1 7 2026-09-18 -CPD-23338 InChI InChI=1S/C9H23N3/c10-6-2-1-4-8-12-9-5-3-7-11/h12H,1-11H2/p+3 C9H26N3 3 Marvin 26.1 7 2026-09-18 -CPD-23338 InChIKey XHRDTOGCOTXOLX-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD-23339 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-18 -CPD-23339 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-18 -CPD-23339 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23340 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23340 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23340 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-18 -CPD-23341 SMILE CC(C)\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23341 InChI InChI=1S/C29H48N7O17P3S/c1-17(2)7-5-6-8-20(38)57-12-11-31-19(37)9-10-32-27(41)24(40)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h5,7,15-18,22-24,28,39-40H,6,8-14H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-5+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23341 InChIKey MHWRZCDPNHYTGC-GAYVYFSJSA-I Marvin 26.1 7 2026-09-18 -CPD-23342 SMILE CC(C)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23342 InChI InChI=1S/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23342 InChIKey VLQMJDKLPNKZNA-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-23343 SMILE CC(C)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23343 InChI InChI=1S/C31H54N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23343 InChIKey IZGKEGDLGPLGRX-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD-23344 SMILE CC(C)\C=C\CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23344 InChI InChI=1S/C32H54N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h8,10,18-21,25-27,31,42-43H,5-7,9,11-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-8+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23344 InChIKey OSLQCFMOHZAQEJ-LFGUNSOXSA-I Marvin 26.1 7 2026-09-18 -CPD-23345 SMILE CC(C)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23345 InChI InChI=1S/C32H56N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,42-43H,5-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23345 InChIKey RCXPSWVRHIYDCZ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-18 -CPD-23346 SMILE CC(C)=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23346 InChI InChI=1S/C30H50N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h8,16-17,19,23-25,29,40-41H,5-7,9-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23346 InChIKey OEEXPIXPSVXHBQ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-23347 SMILE Cc1c(C)c(O)c(C)c(C)c1O C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-23347 InChI InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3 C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-23347 InChIKey SUNVJLYYDZCIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23348 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23348 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23348 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-18 -CPD-23354 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23354 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23354 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-18 -CPD-23355 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23355 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-15,17,22H,3-10H2,1-2H3/t11-,13-,14-,15-,17?,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23355 InChIKey YCZHNKMIZDECIP-LQSVDBQCSA-N Marvin 26.1 7 2026-09-18 -CPD-23356 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CCC2=O C19H25O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23356 InChI InChI=1S/C19H25O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-15H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,18-,19-/m0/s1 C19H25O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23356 InChIKey WEZXKCPGJDARRH-HYCFJWNYSA-N Marvin 26.1 7 2026-09-18 -CPD-23357 SMILE CC(=O)[C@@]1(C)[C@H](CC([O-])=O)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23357 InChI InChI=1S/C19H28O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-15H,4-10H2,1-3H3,(H,22,23)/p-1/t12-,13-,14-,15-,18-,19-/m0/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23357 InChIKey QBDTXWLRXBEJMR-VRBUCKFRSA-M Marvin 26.1 7 2026-09-18 -CPD-23360 SMILE C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-23360 InChI InChI=1S/C24H36O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h14-16,19-22H,4-13H2,1-3H3/t16-,19+,20-,21+,22+,23+,24-/m1/s1 C24H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-23360 InChIKey JETBVCIUWRCOJK-SVYVOUITSA-N Marvin 26.1 7 2026-09-18 -CPD-23362 SMILE C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-23362 InChI InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 C22H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-23362 InChIKey XVPJEGGIGJLDQK-HOFZUOGSSA-N Marvin 26.1 7 2026-09-18 -CPD-23365 SMILE CC(=O)[C@@]1(C)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23365 InChI InChI=1S/C40H62N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h19-20,22-26,31-33,37,52-53H,6-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/t22-,23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23365 InChIKey PCTMZJNILWRYCO-NJXRCVNLSA-I Marvin 26.1 7 2026-09-18 -CPD-23366 SMILE CC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]2CCC1=O C17H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-23366 InChI InChI=1S/C17H24O3/c1-10(18)17(3)13-8-9-16(2)12(5-7-14(16)19)11(13)4-6-15(17)20/h11-13H,4-9H2,1-3H3/t11-,12-,13-,16-,17+/m0/s1 C17H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-23366 InChIKey WIOVEHPISVHLSU-UCQBOQSVSA-N Marvin 26.1 7 2026-09-18 -CPD-23371 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23371 InChI InChI=1S/C22H32O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/p-1/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23371 InChIKey LPPDMVSNHAZMRI-CAGQNJOQSA-M Marvin 26.1 7 2026-09-18 -CPD-23372 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23372 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-18 -CPD-23372 InChIKey RSIHSRDYCUFFLA-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 -CPD-23373 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-23373 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-23373 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-18 -CPD-23374 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-23374 InChI InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17?,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-23374 InChIKey MFLXKQKZFDLMMZ-KBLLDUHYSA-N Marvin 26.1 7 2026-09-18 -CPD-23375 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CC[C@@H]2O C19H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23375 InChI InChI=1S/C19H27O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-16,21H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,16-,18-,19-/m0/s1 C19H27O3 -1 Marvin 26.1 7 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InChI=1S/C40H60N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h16,19-20,23-26,31-33,37,52-53H,6-15,17-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/b22-16+/t23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H55N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23377 InChIKey JEVUZBVWQPJEKV-WBOGHJMISA-I Marvin 26.1 7 2026-09-18 -CPD-23378 SMILE CC(=O)[C@@]1(C)C(CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23378 InChI InChI=1S/C40H62N7O20P3S/c1-20(48)40(5)23-10-12-39(4)22(8-9-26(39)49)21(23)6-7-24(40)29(51)37(55)71-15-14-42-27(50)11-13-43-35(54)32(53)38(2,3)17-64-70(61,62)67-69(59,60)63-16-25-31(66-68(56,57)58)30(52)36(65-25)47-19-46-28-33(41)44-18-45-34(28)47/h18-19,21-25,29-32,36,51-53H,6-17H2,1-5H3,(H,42,50)(H,43,54)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/p-5/t21-,22-,23-,24?,25+,29?,30+,31+,32-,36+,39-,40+/m0/s1 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-23378 InChIKey BPYFUNKRAYHQFK-OBAXRNQNSA-I Marvin 26.1 7 2026-09-18 -CPD-23380 SMILE COc1cc(ccc1Br)C(\Br)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OCC(C)C C28H30Br2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23380 InChI InChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17- C28H30Br2O3 0 Marvin 26.1 7 2026-09-18 -CPD-23380 InChIKey BYOONNMUFDGRQH-FKBBIVLOSA-N Marvin 26.1 7 2026-09-18 -CPD-23381 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1 C46H70O 0 Marvin 26.1 7 2026-09-18 -CPD-23381 InChI InChI=1S/C46H70O/c1-37(2)18-10-19-38(3)20-11-21-39(4)22-12-23-40(5)24-13-25-41(6)26-14-27-42(7)28-15-29-43(8)30-16-31-44(9)34-35-45-32-17-33-46(47)36-45/h17-18,20,22,24,26,28,30,32-34,36,47H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b38-20+,39-22+,40-24+,41-26+,42-28+,43-30+,44-34+ C46H70O 0 Marvin 26.1 7 2026-09-18 -CPD-23381 InChIKey IYCNHKIQMXOZFW-SFNFPGODSA-N Marvin 26.1 7 2026-09-18 -CPD-23382 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)C C69H112N13O12 -3 Marvin 26.1 7 2026-09-18 -CPD-23382 InChI InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/p-3/t43?,44?,45?,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 C69H112N13O12 -3 Marvin 26.1 7 2026-09-18 -CPD-23382 InChIKey RPRXGEAIZUOLRT-DVFCVIECSA-K Marvin 26.1 7 2026-09-18 -CPD-23383 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23383 InChI InChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23383 InChIKey NYCXYCGYQNIQSJ-RZJQMYDLSA-L Marvin 26.1 7 2026-09-18 -CPD-23384 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O18 -2 Marvin 26.1 7 2026-09-18 -CPD-23384 InChI InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O18 -2 Marvin 26.1 7 2026-09-18 -CPD-23384 InChIKey LZXREDXOPNVYFH-GOMMDJMASA-L Marvin 26.1 7 2026-09-18 -CPD-23385 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C74H121N13O18 -2 Marvin 26.1 7 2026-09-18 -CPD-23385 InChI InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)/p-2/t42?,43?,44?,45?,48-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,74+/m0/s1 C74H121N13O18 -2 Marvin 26.1 7 2026-09-18 -CPD-23385 InChIKey OXFJMJABEYYCPG-CLHGPZENSA-L Marvin 26.1 7 2026-09-18 -CPD-23386 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C90H146N20O25S -1 Marvin 26.1 7 2026-09-18 -CPD-23387 SMILE CSCC[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CO)C(C)C)C([O-])=N[C@@H](CO)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H38N6O12S -6 Marvin 26.1 7 2026-09-18 -CPD-23387 InChI InChI=1S/C25H44N6O12S/c1-11(2)18(30-20(37)13(26)9-32)23(40)27-14(7-8-44-4)21(38)29-16(10-33)22(39)31-19(12(3)34)24(41)28-15(25(42)43)5-6-17(35)36/h11-16,18-19,32-34H,5-10,26H2,1-4H3,(H,27,40)(H,28,41)(H,29,38)(H,30,37)(H,31,39)(H,35,36)(H,42,43)/p-6/t12-,13+,14+,15+,16+,18+,19+/m1/s1 C25H38N6O12S -6 Marvin 26.1 7 2026-09-18 -CPD-23387 InChIKey ILNDIIHCJINFGN-XRJZGPCZSA-H Marvin 26.1 7 2026-09-18 -CPD-23388 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C99H164N20O25S -1 Marvin 26.1 7 2026-09-18 -CPD-23389 SMILE [O-]C(=O)[C@@H]1CCC[NH+]1[*] C5H8NO2 0 Marvin 26.1 7 2026-09-18 -CPD-23390 SMILE O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-23390 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-23390 InChIKey YDDUMTOHNYZQPO-RVXRWRFUSA-M Marvin 26.1 7 2026-09-18 -CPD-23391 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O14 -2 Marvin 26.1 7 2026-09-18 -CPD-23391 InChI InChI=1S/C69H115N13O14/c1-26-41(12)51-61(89)78(22)54(40(10)11)65(93)79(23)53(39(8)9)62(90)74(18)35-48(84)76(20)57(68(15,16)95)66(94)81(25)56(43(14)28-3)63(91)73(17)34-47(83)71-50(37(4)5)60(88)80(24)55(42(13)27-2)64(92)75(19)36-49(85)82-46(59(87)77(21)52(38(6)7)58(86)72-51)33-69(96)44-31-29-30-32-45(44)70-67(69)82/h29-32,37-43,46,50-57,67,70,95-96H,26-28,33-36H2,1-25H3,(H,71,83)(H,72,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O14 -2 Marvin 26.1 7 2026-09-18 -CPD-23391 InChIKey IZJJAEGPQRDFCN-KTZFZSGQSA-L Marvin 26.1 7 2026-09-18 -CPD-23392 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O15 -2 Marvin 26.1 7 2026-09-18 -CPD-23392 InChI InChI=1S/C69H115N13O15/c1-26-41(12)51-61(89)77(22)54(40(10)11)65(93)78(23)53(39(8)9)62(90)73(18)35-48(84)75(20)57(68(15,16)95)66(94)80(25)56(43(14)28-3)63(91)72(17)34-47(83)70-50(37(4)5)60(88)79(24)55(42(13)27-2)64(92)74(19)36-49(85)81-46(59(87)76(21)52(38(6)7)58(86)71-51)33-69(96)44-31-29-30-32-45(44)82(97)67(69)81/h29-32,37-43,46,50-57,67,95-97H,26-28,33-36H2,1-25H3,(H,70,83)(H,71,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O15 -2 Marvin 26.1 7 2026-09-18 -CPD-23392 InChIKey RQWKIZBDXZCZFW-KTZFZSGQSA-L Marvin 26.1 7 2026-09-18 -CPD-23393 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])C(O)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O16 -2 Marvin 26.1 7 2026-09-18 -CPD-23393 InChI InChI=1S/C69H115N13O16/c1-26-40(12)49-60(89)76(21)52(39(10)11)63(92)77(22)51(38(8)9)61(90)72(17)34-46(83)74(19)55(68(15,16)96)65(94)79(24)54(42(14)28-3)64(93)80(25)66(95)57(86)70-48(36(4)5)59(88)78(23)53(41(13)27-2)62(91)73(18)35-47(84)81-45(58(87)75(20)50(37(6)7)56(85)71-49)33-69(97)43-31-29-30-32-44(43)82(98)67(69)81/h29-32,36-42,45,48-55,66-67,95-98H,26-28,33-35H2,1-25H3,(H,70,86)(H,71,85)/p-2/t40?,41?,42?,45-,48-,49-,50-,51-,52-,53-,54-,55+,66?,67?,69+/m0/s1 C69H113N13O16 -2 Marvin 26.1 7 2026-09-18 -CPD-23393 InChIKey FFNWIMXGQKPQQF-PMHHROIQSA-L Marvin 26.1 7 2026-09-18 -CPD-23394 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23394 InChI InChI=1S/C73H119N13O19/c1-28-41(11)53-64(95)80(23)56(40(9)10)67(98)81(24)55(39(7)8)65(96)76(19)35-50(89)78(21)59(72(17,18)101)69(100)83(26)58(43(13)44(14)104-45(15)87)68(99)84(27)70(105-46(16)88)61(92)74-52(37(3)4)63(94)82(25)57(42(12)29-2)66(97)77(20)36-51(90)85-49(62(93)79(22)54(38(5)6)60(91)75-53)34-73(102)47-32-30-31-33-48(47)86(103)71(73)85/h30-33,37-44,49,52-59,70-71,101-103H,28-29,34-36H2,1-27H3,(H,74,92)(H,75,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23394 InChIKey CHMDQEABSSULKV-GOMMDJMASA-L Marvin 26.1 7 2026-09-18 -CPD-23395 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-23395 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-18 -CPD-23395 InChIKey UFCLZKMFXSILNL-RVXRWRFUSA-M Marvin 26.1 7 2026-09-18 -CPD-23396 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23396 InChI InChI=1S/C76H125N13O20/c1-29-43(11)55-66(98)83(24)58(42(9)10)69(101)84(25)57(41(7)8)67(99)79(20)37-51(91)81(22)61(75(18,19)105)71(103)86(27)60(45(13)46(14)108-53(93)36-74(16,17)104)70(102)87(28)72(109-47(15)90)63(95)77-54(39(3)4)65(97)85(26)59(44(12)30-2)68(100)80(21)38-52(92)88-50(64(96)82(23)56(40(5)6)62(94)78-55)35-76(106)48-33-31-32-34-49(48)89(107)73(76)88/h31-34,39-46,50,54-61,72-73,104-107H,29-30,35-38H2,1-28H3,(H,77,95)(H,78,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23396 InChIKey FSRBKEPDLRLHRX-RZJQMYDLSA-L Marvin 26.1 7 2026-09-18 -CPD-23398 SMILE C1C2CC3CC1CC(C2)C3 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-23398 InChI InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 C10H16 0 Marvin 26.1 7 2026-09-18 -CPD-23398 InChIKey ORILYTVJVMAKLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23399 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23399 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23399 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-234 SMILE Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-] C8H5NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-234 InChI InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-234 InChIKey LVJJEIJOKPHQOU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-23400 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23400 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23400 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23403 SMILE [NH3+]CCCS C3H10NS 1 Marvin 26.1 7 2026-09-18 -CPD-23403 InChI InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1 C3H10NS 1 Marvin 26.1 7 2026-09-18 -CPD-23403 InChIKey IYGAMTQMILRCCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-23404 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-23404 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-23404 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-18 -CPD-23405 SMILE COc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-23405 InChI InChI=1S/C17H15NO6/c1-24-15-6-2-10(8-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-23405 InChIKey WCPUQYOMFPRURI-XVNBXDOJSA-M Marvin 26.1 7 2026-09-18 -CPD-23406 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-23406 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-23406 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-18 -CPD-23407 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-23407 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-23407 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23408 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H60O7 0 Marvin 26.1 7 2026-09-18 -CPD-23408 InChI InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 C36H60O7 0 Marvin 26.1 7 2026-09-18 -CPD-23408 InChIKey PHLXREOMFNVWOH-YAGNRYSRSA-N Marvin 26.1 7 2026-09-18 -CPD-23409 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H60O8 0 Marvin 26.1 7 2026-09-18 -CPD-23409 InChI InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 C36H60O8 0 Marvin 26.1 7 2026-09-18 -CPD-23409 InChIKey OZTXYFOXQFKYRP-RISAHGKBSA-N Marvin 26.1 7 2026-09-18 -CPD-23410 SMILE [NH3+][C@H](C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23410 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23410 InChIKey IRJCBFDCFXCWGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-23412 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23412 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23412 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-18 -CPD-23413 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=NO)C([O-])=O C5H9N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23413 InChI InChI=1S/C5H10N2O5/c6-4(5(10)11)2(8)1-3(9)7-12/h2,4,8,12H,1,6H2,(H,7,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23413 InChIKey IXLAGKVPAHEBIV-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 -CPD-23414 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=N)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23414 InChI InChI=1S/C5H10N2O4/c6-3(9)1-2(8)4(7)5(10)11/h2,4,8H,1,7H2,(H2,6,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23414 InChIKey JNFVXFXEIGUSBZ-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 -CPD-23415 SMILE CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-23415 InChI InChI=1S/C20H32/c1-14(2)8-6-9-15(3)10-7-11-19(4)16-12-17-18(13-16)20(17,19)5/h8,10,16-18H,6-7,9,11-13H2,1-5H3/b15-10- C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-23415 InChIKey RWQXKZBEXSHTGG-GDNBJRDFSA-N Marvin 26.1 7 2026-09-18 -CPD-23416 SMILE CC(C)=CCCC1(C)OC1CCC1(C)C2CC3C(C2)C13C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-23416 InChI InChI=1S/C20H32O/c1-13(2)7-6-9-19(4)17(21-19)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-17H,6,8-12H2,1-5H3 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-23416 InChIKey OQMFRPMPPVEEMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23417 SMILE CC(C)=CCCC(C)(O)C(=O)CCC1(C)C2CC3C(C2)C13C C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-23417 InChI InChI=1S/C20H32O2/c1-13(2)7-6-9-19(4,22)17(21)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-16,22H,6,8-12H2,1-5H3 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-23417 InChIKey QSUSRIKETCUEAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23418 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C50H74N8O17 -6 Marvin 26.1 7 2026-09-18 -CPD-23418 InChI InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/p-6/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1 C50H74N8O17 -6 Marvin 26.1 7 2026-09-18 -CPD-23418 InChIKey DQXPFAADCTZLNL-FXDJFZINSA-H Marvin 26.1 7 2026-09-18 -CPD-23420 SMILE COc1ccc(\C=C\C([O-])=O)cc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23420 InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-23420 InChIKey QURCVMIEKCOAJU-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -CPD-23421 SMILE CC(C)[C@@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 -CPD-23421 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-18 -CPD-23421 InChIKey DXSSRYMIERAMNG-IBJYTWEPSA-J Marvin 26.1 7 2026-09-18 -CPD-23422 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-23422 InChI InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C35H33N4O6 -3 Marvin 26.1 7 2026-09-18 -CPD-23422 InChIKey KECOXFKVIHSIBO-UJJXFSCMSA-K Marvin 26.1 7 2026-09-18 -CPD-23424 SMILE C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-23424 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-23424 InChIKey FMCGSUUBYTWNDP-ONGXEEELSA-O Marvin 26.1 7 2026-09-18 -CPD-23425 SMILE C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-23425 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-23425 InChIKey FMCGSUUBYTWNDP-GXSJLCMTSA-O Marvin 26.1 7 2026-09-18 -CPD-23427 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23427 InChI InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t2-,3+,4+/m0/s1 C5H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23427 InChIKey VQUZNVATTCZTQO-PZGQECOJSA-M Marvin 26.1 7 2026-09-18 -CPD-23428 SMILE OC([C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C8H12O12P -3 Marvin 26.1 7 2026-09-18 -CPD-23428 InChI InChI=1S/C8H15O12P/c9-2-3(10)6(12)8(15,1-19-21(16,17)18)20-5(2)4(11)7(13)14/h2-6,9-12,15H,1H2,(H,13,14)(H2,16,17,18)/p-3/t2-,3+,4?,5+,6-,8+/m0/s1 C8H12O12P -3 Marvin 26.1 7 2026-09-18 -CPD-23428 InChIKey KLAGXNBGVIGCJT-FQUPZXJWSA-K Marvin 26.1 7 2026-09-18 -CPD-23429 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-23429 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-23429 InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-18 -CPD-2343 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -CPD-2343 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -CPD-2343 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-18 -CPD-23430 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-23430 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34-;/m1./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -CPD-23430 InChIKey NRYJNPDILSVLOL-UHRRHBDKSA-L Marvin 26.1 7 2026-09-18 -CPD-23431 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-18 -CPD-23431 InChI InChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h3-7,9,11-15H,1H2,(H,16,17)/p-1/t3-,4+,5+,6-,7-/m1/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-18 -CPD-23431 InChIKey AKBZKMKPMRTZOC-VOQCIKJUSA-M Marvin 26.1 7 2026-09-18 -CPD-23432 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C123H191N12O45P2 -6 Marvin 26.1 7 2026-09-18 -CPD-23433 SMILE CSCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H150N7O27P2S -4 Marvin 26.1 7 2026-09-18 -CPD-23435 SMILE OC[C@@]1(O)O[C@@H](C(O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C8H13O9 -1 Marvin 26.1 7 2026-09-18 -CPD-23435 InChI InChI=1S/C8H14O9/c9-1-8(16)6(13)3(11)2(10)5(17-8)4(12)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/p-1/t2-,3+,4?,5+,6-,8+/m0/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-18 -CPD-23435 InChIKey USABRTHSPMLVPR-FQUPZXJWSA-M Marvin 26.1 7 2026-09-18 -CPD-23437 SMILE CCCCCCCCCO C9H20O 0 Marvin 26.1 7 2026-09-18 -CPD-23437 InChI InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 C9H20O 0 Marvin 26.1 7 2026-09-18 -CPD-23437 InChIKey ZWRUINPWMLAQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23438 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-18 -CPD-23438 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-18 -CPD-23438 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23439 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-23439 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-18 -CPD-23439 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-18 -CPD-23440 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23440 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23440 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23441 SMILE Cc1c(C([O-])=O)c(O)cc2Cc3cc(O)cc(O)c3C(=O)c12 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23441 InChI InChI=1S/C16H12O6/c1-6-12-8(4-10(18)13(6)16(21)22)2-7-3-9(17)5-11(19)14(7)15(12)20/h3-5,17-19H,2H2,1H3,(H,21,22)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23441 InChIKey KWDGPBSPZCUSEA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23442 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-18 -CPD-23442 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-18 -CPD-23442 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-18 -CPD-23445 SMILE O.O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H24MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-23445 InChI InChI=1S/C19H25N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H24MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-23445 InChIKey RARKXYQUNJSUDQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-18 -CPD-23447 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=S)(O[*])S2)C(=O)N1 C19H22MoN8O15P2S3 -2 Marvin 26.1 7 2026-09-18 -CPD-23449 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=S)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O26P4S5 -4 Marvin 26.1 7 2026-09-18 -CPD-23450 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(S[Cu]SC[C@H](N[*])C([*])=O)S2)C(=O)N1 C22H26CuMoN9O16P2S4 -3 Marvin 26.1 7 2026-09-18 -CPD-23451 SMILE [Cu++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-18 -CPD-23451 InChI InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+2/p-12/t1-,2-,3-,4+,5-,6-; C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-18 -CPD-23451 InChIKey ARWMRCBCVDYYON-ZLVNENNRSA-B Marvin 26.1 7 2026-09-18 -CPD-23454 SMILE CC(=O)C(O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23454 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23454 InChIKey ZBFFNPODXBJBPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23455 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-23455 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-23455 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-18 -CPD-23459 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-23459 InChI InChI=1S/C18H10O7/c19-11-3-1-2-9-14(20)8-6-10-12(7-4-5-24-17(7)25-10)15(21)13(8)16(22)18(9,11)23/h1-7,17,21,23H/t7-,17+,18?/m0/s1 C18H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-23459 InChIKey CWIKBEMWXAIHAT-WCIFWMEBSA-N Marvin 26.1 7 2026-09-18 -CPD-23460 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2OC(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O8 0 Marvin 26.1 7 2026-09-18 -CPD-23460 InChI InChI=1S/C18H10O8/c19-11-3-1-2-8-16(22)25-10-6-9-12(7-4-5-24-17(7)26-9)14(20)13(10)15(21)18(8,11)23/h1-7,17,20,23H/t7-,17+,18?/m0/s1 C18H10O8 0 Marvin 26.1 7 2026-09-18 -CPD-23460 InChIKey NRALJFMGXRILBE-WCIFWMEBSA-N Marvin 26.1 7 2026-09-18 -CPD-23461 SMILE Cc1cc(O)c2c(O)c3C(=O)C[C@H](O)Cc3c(O)c2c1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-23461 InChI InChI=1S/C15H14O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-3,7,16-17,19-20H,4-5H2,1H3/t7-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-23461 InChIKey KKXGLTXTYPCGPF-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -CPD-23462 SMILE O[C@H]1CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2C1 C18H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-23462 InChI InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1 C18H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-23462 InChIKey QATMRPSCQAYYCA-OIROLDLGSA-N Marvin 26.1 7 2026-09-18 -CPD-23463 SMILE OC1=CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2[CH-]1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23463 InChI InChI=1S/C18H11O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-19,21-23H/q-1/t7-,18+/m0/s1 C18H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23463 InChIKey AYCXQZRUDLGHEU-ULCDLSAGSA-N Marvin 26.1 7 2026-09-18 -CPD-23464 SMILE Oc1cccc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12 C18H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-23464 InChI InChI=1S/C18H10O6/c19-10-3-1-2-7-12(10)16(21)14-9(15(7)20)6-11-13(17(14)22)8-4-5-23-18(8)24-11/h1-6,8,18-19,22H/t8-,18+/m0/s1 C18H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-23464 InChIKey QLPXJOSOFOPAMO-DCXZOGHSSA-N Marvin 26.1 7 2026-09-18 -CPD-23465 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C34OC3(C([O-])=CC=C4)C(=O)c12 C18H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23465 InChI InChI=1S/C18H10O7/c19-10-2-1-4-17-14(21)8-6-9-11(7-3-5-23-16(7)24-9)13(20)12(8)15(22)18(10,17)25-17/h1-7,16,19-20H/p-1/t7-,16+,17?,18?/m0/s1 C18H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-23465 InChIKey XKJFXJMPURQWDP-VSHIDSMCSA-M Marvin 26.1 7 2026-09-18 -CPD-23467 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-23467 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-23467 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-18 -CPD-23468 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23468 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-23468 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-18 -CPD-23469 SMILE Cc1cc(O)c2c(O)c3C(=O)C=C(O)[CH-]c3c(O)c2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23469 InChI InChI=1S/C15H11O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-17,19-20H,1H3/q-1 C15H11O5 -1 Marvin 26.1 7 2026-09-18 -CPD-23469 InChIKey JKIVUQWAHHSPAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23470 SMILE Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C([O-])=O C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23470 InChI InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-23470 InChIKey UMNWQJSVQOCNEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23471 SMILE Cc1cc(O)c2C(=O)c3c(O)cccc3Oc2c1O C14H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-23471 InChI InChI=1S/C14H10O5/c1-6-5-8(16)11-13(18)10-7(15)3-2-4-9(10)19-14(11)12(6)17/h2-5,15-17H,1H3 C14H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-23471 InChIKey GFYRPPGRPOFGOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-23472 SMILE CC(C)=CCc1ccc(O)c2C(=O)c3c(Oc12)cc(C)c1OC[C@@H]([C@@H](O)c31)C(C)=C C25H26O5 0 Marvin 26.1 7 2026-09-18 -CPD-23472 InChI 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Marvin 26.1 7 2026-09-18 -CPD-23662 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-18 -CPD-23662 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-18 -CPD-23662 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-18 -CPD-23665 SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -CPD-23665 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/b11-10+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -CPD-23665 InChIKey QFTGJVWBKDHFND-WFJXPABVSA-O Marvin 26.1 7 2026-09-18 -CPD-23667 SMILE C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-23667 InChI InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-23667 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Marvin 26.1 7 2026-09-18 -CPD-23737 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-18 -CPD-23738 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23738 InChI 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C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23739 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23739 InChIKey PTVYOHQZLXNCIG-HDDLBIOLSA-L Marvin 26.1 7 2026-09-18 -CPD-23740 SMILE [Fe+9].C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O.C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C32H36FeN8O10 9 Marvin 26.1 7 2026-09-18 -CPD-23740 InChI InChI=1S/2C16H18N4O5.Fe/c2*1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10;/h2*2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23);/q;;+9/t2*9-,13-;/m00./s1 C32H36FeN8O10 9 Marvin 26.1 7 2026-09-18 -CPD-23740 InChIKey PCGXDIZQAXJXJC-BZHGYODJSA-N Marvin 26.1 7 2026-09-18 -CPD-23744 SMILE CC(=C)OP([O-])([O-])=O C3H5O4P -2 Marvin 26.1 7 2026-09-18 -CPD-23744 InChI InChI=1S/C3H7O4P/c1-3(2)7-8(4,5)6/h1H2,2H3,(H2,4,5,6)/p-2 C3H5O4P -2 Marvin 26.1 7 2026-09-18 -CPD-23744 InChIKey YCGHMIAXHZJKML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-23745 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23745 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23745 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-18 -CPD-23746 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23746 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23746 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-18 -CPD-23747 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23747 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-18 -CPD-23747 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 -CPD-23748 SMILE C[C@@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23748 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23748 InChIKey PUPZLCDOIYMWBV-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-23749 SMILE C[C@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23749 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 C4H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-23749 InChIKey PUPZLCDOIYMWBV-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-23750 SMILE C[C@@H](O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-23750 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-23750 InChIKey HSJKGGMUJITCBW-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-23751 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23751 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23751 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-18 -CPD-23756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23756 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23756 InChIKey WZXSCLOEBAZOTJ-PYZKDFQYSA-K Marvin 26.1 7 2026-09-18 -CPD-23757 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23757 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23757 InChIKey MCHXEAJGYJVKIO-GESQZHOGSA-K Marvin 26.1 7 2026-09-18 -CPD-23760 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23760 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23760 InChIKey GZRRFGKRKAJNNZ-VEAGPLJDSA-K Marvin 26.1 7 2026-09-18 -CPD-23761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23761 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(73(99)67(50-93)110-83)115-85-81(76(102)71(97)64(47-90)112-85)117-87-82(77(103)72(98)66(49-92)114-87)118-86-80(75(101)70(96)65(48-91)113-86)116-84-78(104)74(100)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85+,86-,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23761 InChIKey MJXXAWUPVMDCNE-JRHTXZEISA-K Marvin 26.1 7 2026-09-18 -CPD-23762 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -CPD-23762 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(18(44)12(6-38)51-28(13)50)56-30-26(21(47)16(42)9(3-35)53-30)58-32-27(22(48)17(43)11(5-37)55-32)59-31-25(20(46)15(41)10(4-36)54-31)57-29-23(49)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -CPD-23762 InChIKey OXSDQTBOGRNADM-KJXWASHZSA-M Marvin 26.1 7 2026-09-18 -CPD-23763 SMILE 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InChI=1S/C32H55NO26/c1-7(38)33-13-25(18(43)12(52-28(13)50)6-51-29-23(48)19(44)14(39)8(2-34)53-29)57-31-27(22(47)17(42)10(4-36)55-31)59-32-26(21(46)16(41)11(5-37)56-32)58-30-24(49)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -CPD-23772 InChIKey LVGDXYQFZSODBY-VUENKHIFSA-M Marvin 26.1 7 2026-09-18 -CPD-23773 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23773 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(63(75)61(47-72)83-68)85-69-65(77)64(76)66(84-69)60(74)46-71/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65-,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23773 InChIKey FBRXRRQWOCDLDG-SZEAKUHZSA-K Marvin 26.1 7 2026-09-18 -CPD-23775 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23775 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-95-102(90,91)101-103(92,93)100-76-67(79-62(14)83)74(69(86)65(48-81)97-76)99-77-72(89)71(88)73(98-77)63(84)49-94-75-66(78-61(13)82)70(87)68(85)64(47-80)96-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-81,84-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,82)(H,79,83)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23775 InChIKey OSMQEIIVAMBNRE-MTEHZGTJSA-J Marvin 26.1 7 2026-09-18 -CPD-23776 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23776 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(94)67(49-88)106-81)110-83-76(98)74(96)77(108-83)64(91)50-103-80-68(84-62(13)89)78(71(93)66(48-87)105-80)109-82-75(97)73(95)70(92)65(47-86)107-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68+,69-,70+,71-,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23776 InChIKey JKKIOXYYNZVKND-XVYPIEQASA-J Marvin 26.1 7 2026-09-18 -CPD-23777 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2OC(C)=O)[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23777 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(110,111)126-128(112,113)125-88-73(93-65(14)99)85(75(104)70(50-96)118-88)124-91-86(116-66(15)100)80(109)82(121-91)68(102)52-114-87-72(92-64(13)98)84(74(103)69(49-95)117-87)123-89-79(108)77(106)83(71(51-97)119-89)122-90-78(107)76(105)81(120-90)67(101)48-94/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-97,101-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,98)(H,93,99)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23777 InChIKey JNKJEXIMMGGIAY-NXHHOXTNSA-J Marvin 26.1 7 2026-09-18 -CPD-23778 SMILE CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 -CPD-23778 InChI InChI=1S/C36H60N2O27/c1-9(43)37-17-29(19(48)14(5-40)58-32(17)55)65-36-31(57-11(3)45)25(54)27(62-36)13(47)8-56-33-18(38-10(2)44)30(20(49)15(6-41)59-33)64-34-24(53)22(51)28(16(7-42)60-34)63-35-23(52)21(50)26(61-35)12(46)4-39/h12-36,39-42,46-55H,4-8H2,1-3H3,(H,37,43)(H,38,44)/p-2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 -CPD-23778 InChIKey GQHIEHUOQBWNGU-RDLDNKEXSA-L Marvin 26.1 7 2026-09-18 -CPD-23779 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23779 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23779 InChIKey PGOLTABEHJUOKW-LOGAVEILSA-K Marvin 26.1 7 2026-09-18 -CPD-23780 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23780 InChI InChI=1S/C81H135NO25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-98-108(94,95)107-109(96,97)106-79-69(82-63(14)86)76(70(89)66(48-83)100-79)104-80-73(92)72(91)75(68(50-85)102-80)103-81-74(93)77(71(90)67(49-84)101-81)105-78-65(88)47-64(87)62(13)99-78/h25,27,29,31,33,35,37,39,41,43,45,62,64-81,83-85,87-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,82,86)(H,94,95)(H,96,97)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78+,79+,80+,81+/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23780 InChIKey GEBSVBZLYPCQTE-QDZCHBGNSA-K Marvin 26.1 7 2026-09-18 -CPD-23781 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23781 InChI InChI=1S/C87H145NO28P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-106-117(101,102)116-118(103,104)115-85-74(88-66(15)91)81(75(96)71(50-89)109-85)113-86-78(99)77(98)80(72(51-90)110-86)112-87-79(100)82(114-84-70(95)49-68(93)65(14)108-84)76(97)73(111-87)52-105-83-69(94)48-67(92)64(13)107-83/h26,28,30,32,34,36,38,40,42,44,46,64-65,67-87,89-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,88,91)(H,101,102)(H,103,104)/p-3/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82-,83-,84+,85+,86+,87+/m0/s1 C87H142NO28P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23781 InChIKey QWEXKJTYPWUJIK-DRQWDPMXSA-K Marvin 26.1 7 2026-09-18 -CPD-23782 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])O[C@@H]3CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C32H54NO22 -1 Marvin 26.1 7 2026-09-18 -CPD-23782 InChI InChI=1S/C32H55NO22/c1-9-12(37)4-14(39)29(48-9)47-8-18-21(42)27(55-30-15(40)5-13(38)10(2)49-30)24(45)32(52-18)53-25-17(7-35)51-31(23(44)22(25)43)54-26-19(33-11(3)36)28(46)50-16(6-34)20(26)41/h9-10,12-32,34-35,37-46H,4-8H2,1-3H3,(H,33,36)/p-1/t9-,10-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+/m0/s1 C32H54NO22 -1 Marvin 26.1 7 2026-09-18 -CPD-23782 InChIKey WYQWQTCCLYPJHQ-DOLGFDRJSA-M Marvin 26.1 7 2026-09-18 -CPD-23784 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23784 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(73-62(15)76)69(67(78)63(48-74)86-71)87-70-64(72-61(14)75)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66-,67+,68-,69+,70+,71+/m0/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23784 InChIKey CHXLNLTWVUVWTA-JXXUFQMPSA-J Marvin 26.1 7 2026-09-18 -CPD-23785 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23785 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(70(86)65(49-81)95-76)97-75-66(78-62(14)82)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-80)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68-,69+,70+,71-,72+,73-,74+,75+,76+,77+/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23785 InChIKey VYPGMABSQQGSNL-ZPDZYZQMSA-J Marvin 26.1 7 2026-09-18 -CPD-23786 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23786 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)66(49-87)104-81)108-80-68(84-63(14)89)78(70(91)62(13)103-80)109-83-76(97)74(95)77(67(50-88)106-83)107-82-75(96)73(94)71(92)65(48-86)105-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-,76+,77+,78-,79+,80+,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23786 InChIKey DYVQKNSXUHPFKD-SSEZNKSRSA-J Marvin 26.1 7 2026-09-18 -CPD-23787 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23787 InChI InChI=1S/C28H48N2O20/c1-7-15(36)24(14(30-9(3)35)26(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)17(23)38)50-28-21(42)19(40)22(12(6-33)47-28)48-27-20(41)18(39)16(37)10(4-31)46-27/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23787 InChIKey SQGOLHLOTXOXPU-XBFQKGTOSA-L Marvin 26.1 7 2026-09-18 -CPD-23788 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 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C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23789 InChI 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InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)81(76(101)69(51-94)114-86)116-89-84(80(105)75(100)68(50-93)115-89)119-88-83(79(104)73(98)64(14)112-88)118-87-82(78(103)72(97)63(13)111-87)117-85-70(90-65(15)95)77(102)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70-,71+,72-,73-,74+,75-,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,89+/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23790 InChIKey VWEBSNYGOOSWQO-GHDNPYNUSA-J Marvin 26.1 7 2026-09-18 -CPD-23791 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23791 InChI InChI=1S/C34H58N2O24/c1-8-17(42)23(48)27(58-31-15(35-10(3)40)22(47)19(44)12(5-37)55-31)32(52-8)59-28-24(49)18(43)9(2)53-33(28)60-29-25(50)20(45)13(6-38)56-34(29)57-26-16(36-11(4)41)30(51)54-14(7-39)21(26)46/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15-,16+,17-,18-,19+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23791 InChIKey NHXRBSWGPLDSHV-TXWJQNBXSA-L Marvin 26.1 7 2026-09-18 -CPD-23792 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23792 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67-,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23792 InChIKey SGCLPRBYAHBRPD-BUQHFATNSA-J Marvin 26.1 7 2026-09-18 -CPD-23793 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23793 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23793 InChIKey DTHGKYAZBNWFMJ-DUILIUGGSA-J Marvin 26.1 7 2026-09-18 -CPD-23794 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23794 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)108-80-68(84-62(13)90)77(71(93)65(48-87)104-80)109-83-76(98)79(73(95)67(50-89)107-83)110-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23794 InChIKey MCLJGJKBHXEZIO-PRDCSZGLSA-J Marvin 26.1 7 2026-09-18 -CPD-23795 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23795 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23795 InChIKey UQYSJTDLRLYPNU-FPNJSEDBSA-J Marvin 26.1 7 2026-09-18 -CPD-23796 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-23796 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-23796 InChIKey ZVNHTKRAGCIGNI-FVLCISQDSA-L Marvin 26.1 7 2026-09-18 -CPD-23798 SMILE 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InChI=1S/C94H153NO36P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-117-132(113,114)131-133(115,116)130-89-70(95-65(15)99)84(72(102)67(49-96)121-89)127-94-87(129-90-76(106)73(103)71(101)63(13)118-90)78(108)82(68(50-97)123-94)125-93-79(109)83(69(51-98)122-93)126-92-80(110)85(120-66(16)100)81(64(14)119-92)124-91-77(107)74(104)75(105)86(128-91)88(111)112/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-87,89-94,96-98,101-110H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,95,99)(H,111,112)(H,113,114)(H,115,116)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79+,80-,81+,82-,83+,84+,85-,86-,87+,89+,90-,91+,92-,93-,94-/m0/s1 C94H149NO36P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23807 InChIKey GYAUZVLBDFOIQT-FNSPTZGASA-J Marvin 26.1 7 2026-09-18 -CPD-23808 SMILE 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23810 InChI InChI=1S/C71H119N3O15P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(74-62(15)76)69(67(78)63(48-75)86-71)87-70-64(73-61(14)72)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H2,72,73)(H,74,76)(H,80,81)(H,82,83)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66+,67+,68-,69+,70-,71+/m0/s1 C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23810 InChIKey XOZRSUYIPZHILC-HUXRSDHRSA-L Marvin 26.1 7 2026-09-18 -CPD-23812 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23812 InChI InChI=1S/C77H129N3O20P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(80-63(15)83)74(70(86)65(49-82)95-76)97-75-66(79-62(14)78)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-81)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,81-82,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H2,78,79)(H,80,83)(H,89,90)(H,91,92)/p-2/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68+,69-,70+,71-,72+,73-,74+,75-,76+,77+/m0/s1 C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-103-114(99,100)112-115(101,102)111-81-71(85-65(15)88)79(75(94)68(49-87)107-81)109-80-70(84-64(14)83)78(72(91)63(13)106-80)110-82-77(96)76(95)74(93)69(108-82)51-105-113(97,98)104-50-67(90)73(92)66(89)48-86/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86-87,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H2,83,84)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66-,67+,68+,69+,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-,81+,82+/m0/s1 C82H137N3O27P3 -3 Marvin 26.1 7 2026-09-18 -CPD-23813 InChIKey NXKBTERINAPZLK-SOBTUPCVSA-K Marvin 26.1 7 2026-09-18 -CPD-23814 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C27H49N3O21P -1 Marvin 26.1 7 2026-09-18 -CPD-23814 InChI InChI=1S/C27H50N3O21P/c1-8-17(36)24(16(29-9(2)28)26(47-8)50-23-15(30-10(3)33)25(42)48-13(5-32)20(23)39)51-27-22(41)21(40)19(38)14(49-27)7-46-52(43,44)45-6-12(35)18(37)11(34)4-31/h8,11-27,31-32,34-42H,4-7H2,1-3H3,(H2,28,29)(H,30,33)(H,43,44)/p-1/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27+/m0/s1 C27H49N3O21P -1 Marvin 26.1 7 2026-09-18 -CPD-23814 InChIKey VGYMYUMRHXIWMZ-PSPZOYCPSA-M Marvin 26.1 7 2026-09-18 -CPD-23815 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23815 InChI InChI=1S/C82H136N4O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-102-110(98,99)109-111(100,101)108-80-71(86-66(16)90)76(75(95)69(51-88)104-80)105-79-72(84-64(14)83)78(73(93)63(13)103-79)107-82(81(96)97)49-67(91)70(85-65(15)89)77(106-82)74(94)68(92)50-87/h27,29,31,33,35,37,39,41,43,45,47,63,67-80,87-88,91-95H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H2,83,84)(H,85,89)(H,86,90)(H,96,97)(H,98,99)(H,100,101)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80+,82-/m0/s1 C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23815 InChIKey NDPMJIWWWNTEDW-PFFKMTGKSA-J Marvin 26.1 7 2026-09-18 -CPD-23816 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C27H44N4O17 -2 Marvin 26.1 7 2026-09-18 -CPD-23816 InChI InChI=1S/C27H46N4O17/c1-8-18(38)23(48-27(26(42)43)5-12(36)15(30-10(3)34)22(47-27)19(39)13(37)6-32)17(29-9(2)28)25(44-8)46-21-16(31-11(4)35)24(41)45-14(7-33)20(21)40/h8,12-25,32-33,36-41H,5-7H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)(H,42,43)/p-2/t8-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-,27+/m0/s1 C27H44N4O17 -2 Marvin 26.1 7 2026-09-18 -CPD-23816 InChIKey KVYIEKAALAJJER-ZERJKXTGSA-L Marvin 26.1 7 2026-09-18 -CPD-23817 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23817 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)73(69(86)64(48-81)96-76)98-77-72(89)74(70(87)65(49-82)97-77)99-75-66(78-61(13)83)71(88)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74+,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23817 InChIKey CKEPHKXVIIVUID-HXLDPRFUSA-J Marvin 26.1 7 2026-09-18 -CPD-23818 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23818 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23818 InChIKey SCFVSUDUNSGQKA-BUZGFTKESA-J Marvin 26.1 7 2026-09-18 -CPD-23819 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23819 InChI 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C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23820 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23820 InChIKey NXVBEBMQKUAPPU-CHBCUMMWSA-L Marvin 26.1 7 2026-09-18 -CPD-23821 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C74H120NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23821 InChI InChI=1S/C74H123NO21P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-89-97(85,86)96-98(87,88)95-72-64(75-60(13)79)71(66(81)62(47-77)90-72)94-74-69(84)67(82)70(63(48-78)92-74)93-73-68(83)65(80)61(46-76)91-73/h24,26,28,30,32,34,36,38,40,42,44,61-74,76-78,80-84H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,75,79)(H,85,86)(H,87,88)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67-,68-,69-,70+,71-,72-,73+,74+/m1/s1 C74H120NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23821 InChIKey KDCKMFKGBGABHN-BYNWCADDSA-K Marvin 26.1 7 2026-09-18 -CPD-23822 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23822 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-69(84-64(15)89)78(71(91)65(48-85)102-79)107-81-74(94)73(93)76(66(49-86)103-81)105-82-75(95)77(67(50-87)104-82)106-80-72(92)68(83-63(14)88)70(90)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,62,65-82,85-87,90-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,83,88)(H,84,89)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80+,81+,82+/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23822 InChIKey WHLBHCDYCSSDIV-BLLCBPBSSA-J Marvin 26.1 7 2026-09-18 -CPD-23824 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C27H44N2O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23824 InChI InChI=1S/C27H46N2O19/c1-7-15(35)13(28-8(2)33)17(37)25(42-7)47-22-12(6-32)45-27(20(22)40)46-21-11(5-31)44-26(19(39)18(21)38)48-23-14(29-9(3)34)24(41)43-10(4-30)16(23)36/h7,10-27,30-32,35-41H,4-6H2,1-3H3,(H,28,33)(H,29,34)/p-2/t7-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+,27+/m1/s1 C27H44N2O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23824 InChIKey XLUWRGSDBQHBCS-FFORCCPMSA-L Marvin 26.1 7 2026-09-18 -CPD-23825 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23825 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76-,77+,78-,80+/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23825 InChIKey HFKRYYSKLDIQPY-JAUUHODXSA-I Marvin 26.1 7 2026-09-18 -CPD-23826 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23826 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)79(74(98)68(50-91)111-82)114-84-78(102)81(75(99)69(51-92)113-84)116-86(85(103)104)47-66(110-83-77(101)76(100)73(97)67(49-90)112-83)70(87-63(13)93)80(115-86)72(96)65(95)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82-,83+,84+,86+/m1/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23826 InChIKey RRPUJMMSBJKXKJ-ZUSCLZBRSA-I Marvin 26.1 7 2026-09-18 -CPD-23827 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-23827 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-11(52-28-22(46)21(45)18(42)12(5-35)53-28)3-31(30(49)50,56-25(15)17(41)10(40)4-34)57-26-20(44)14(7-37)54-29(23(26)47)55-24-16(33-9(2)39)27(48)51-13(6-36)19(24)43/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29+,31+/m1/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-23827 InChIKey ZQRNTTSXGHANPI-IRJBCWFVSA-K Marvin 26.1 7 2026-09-18 -CPD-23829 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23829 InChI InChI=1S/C89H148N2O30P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80+,81+,82+,83-,84+,85-,86-,87+,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23829 InChIKey DPFFOPRWUCRRDI-AJJYYTRQSA-J Marvin 26.1 7 2026-09-18 -CPD-23830 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23830 InChI InChI=1S/C85H141N3O27P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-106-116(102,103)115-117(104,105)114-84-72(88-65(15)95)80(75(98)68(50-91)109-84)111-83-71(87-64(14)94)79(74(97)67(49-90)108-83)112-85-78(101)81(76(99)69(51-92)110-85)113-82-70(86-63(13)93)77(100)73(96)66(48-89)107-82/h26,28,30,32,34,36,38,40,42,44,46,66-85,89-92,96-101H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,86,93)(H,87,94)(H,88,95)(H,102,103)(H,104,105)/p-5/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77-,78-,79-,80-,81+,82+,83-,84+,85+/m1/s1 C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23830 InChIKey OJSVTHRQJKBPEZ-XPJUCLJSSA-I Marvin 26.1 7 2026-09-18 -CPD-23831 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23831 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(78(106)70(51-98)118-89)122-88-73(93-65(14)101)84(77(105)69(50-97)117-88)123-91-82(110)86(124-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87)83(71(52-99)120-91)121-90-81(109)80(108)76(104)68(49-96)119-90/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80+,81-,82-,83+,84-,85-,86-,87+,88-,89+,90-,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23831 InChIKey OMXXRMOWKCKDHY-FZPZGDPQSA-I Marvin 26.1 7 2026-09-18 -CPD-23832 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23832 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)65-31-27(55)36(61-16(8-44)28(31)62-35-26(54)25(53)21(49)13(5-41)60-35)64-30-19(39-11(3)47)34(59-15(7-43)23(30)51)63-29-18(38-10(2)46)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23832 InChIKey NCXCVNQVKUMSKZ-YCUMLZNMSA-K Marvin 26.1 7 2026-09-18 -CPD-23833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23833 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)96-76)99-77-72(89)71(88)73(65(49-82)97-77)98-75-66(78-61(13)83)70(87)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23833 InChIKey HZCBFFHKQKIJFE-OUCFCLJKSA-J Marvin 26.1 7 2026-09-18 -CPD-23834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23834 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-83-76(98)74(96)78(67(50-89)107-83)108-80-68(84-62(13)90)72(94)77(66(49-88)106-80)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23834 InChIKey CBTOEOKMZFQVCP-SJNMROAVSA-J Marvin 26.1 7 2026-09-18 -CPD-23835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23835 InChI InChI=1S/C88H146N2O31P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-110-122(106,107)121-123(108,109)120-85-71(90-64(14)97)83(73(99)66(48-92)111-85)119-88-79(105)75(101)81(68(50-94)115-88)116-84-70(89-63(13)96)74(100)80(67(49-93)113-84)117-87-78(104)76(102)82(69(51-95)114-87)118-86-77(103)72(98)65(47-91)112-86/h25,27,29,31,33,35,37,39,41,43,45,65-88,91-95,98-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,89,96)(H,90,97)(H,106,107)(H,108,109)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85-,86+,87+,88+/m1/s1 C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23835 InChIKey ZOOULQRTABCCOR-DXUJUXMISA-J Marvin 26.1 7 2026-09-18 -CPD-23836 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C33H54N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-23836 InChI InChI=1S/C33H56N2O25/c1-8(41)34-15-19(45)25(58-32-23(49)21(47)27(14(7-40)55-32)59-31-22(48)17(43)10(3-36)53-31)12(5-38)54-30(15)57-26-13(6-39)56-33(24(50)20(26)46)60-28-16(35-9(2)42)29(51)52-11(4-37)18(28)44/h10-33,36-40,43-51H,3-7H2,1-2H3,(H,34,41)(H,35,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1 C33H54N2O25 -2 Marvin 26.1 7 2026-09-18 -CPD-23836 InChIKey NYRFECFQOZPICD-KSHBYEGHSA-L Marvin 26.1 7 2026-09-18 -CPD-23837 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23837 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,74+,75-,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23837 InChIKey HEAUIDKMNWGNFQ-VFEVQIGWSA-J Marvin 26.1 7 2026-09-18 -CPD-23838 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23838 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(70(92)66(49-87)104-81)109-82-74(96)72(94)76(62(13)103-82)106-80-68(84-63(14)89)71(93)78(67(50-88)105-80)108-83-75(97)73(95)77(107-83)65(91)48-86/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77-,78-,79+,80-,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23838 InChIKey ICCGVPFUOWHWOU-FRLBVOAISA-J Marvin 26.1 7 2026-09-18 -CPD-23839 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23839 InChI InChI=1S/C28H48N2O20/c1-7-21(17(39)19(41)27(44-7)50-24-14(30-9(3)35)25(43)45-11(5-32)15(24)37)47-26-13(29-8(2)34)16(38)23(12(6-33)46-26)49-28-20(42)18(40)22(48-28)10(36)4-31/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-,23-,24+,25+,26-,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23839 InChIKey DRPJGXKSFRATAB-HMJSXTHKSA-L Marvin 26.1 7 2026-09-18 -CPD-23840 SMILE CC([O-])=N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-23840 InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9+,10+,11-,12-,13-,14-,15-,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-18 -CPD-23840 InChIKey FJGXDMQHNYEUHI-FZVFFMNZSA-L Marvin 26.1 7 2026-09-18 -CPD-23841 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23841 InChI InChI=1S/C85H141N3O26P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-106-115(101,102)114-116(103,104)113-83-72(88-66(16)93)81(75(96)67(49-89)108-83)112-82-71(87-65(15)92)76(97)80(68(50-90)109-82)111-85-79(100)78(99)74(95)69(110-85)51-105-84-77(98)70(86-64(14)91)73(94)63(13)107-84/h27,29,31,33,35,37,39,41,43,45,47,63,67-85,89-90,94-100H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,86,91)(H,87,92)(H,88,93)(H,101,102)(H,103,104)/p-5/b53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-/m1/s1 C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23841 InChIKey XZMZMJWAUCBZBA-CLORKPEVSA-I Marvin 26.1 7 2026-09-18 -CPD-23842 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23842 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-115-126(110,111)125-127(112,113)124-88-74(94-67(16)100)85(78(104)69(50-96)117-88)122-87-73(93-66(15)99)79(105)84(70(51-97)119-87)121-90-83(109)81(107)77(103)71(120-90)52-114-91-86(72(92-65(14)98)75(101)64(13)116-91)123-89-82(108)80(106)76(102)68(49-95)118-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-97,101-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,98)(H,93,99)(H,94,100)(H,110,111)(H,112,113)/p-5/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82-,83-,84+,85-,86-,87-,88-,89+,90-,91-/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23842 InChIKey OZVNZTWYDCFDHL-AKNQNMAJSA-I Marvin 26.1 7 2026-09-18 -CPD-23843 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 -CPD-23843 InChI InChI=1S/C36H61N3O25/c1-9-20(46)17(37-10(2)43)31(64-34-27(53)25(51)21(47)13(5-40)59-34)36(57-9)56-8-16-22(48)26(52)28(54)35(61-16)62-29-15(7-42)60-33(18(24(29)50)38-11(3)44)63-30-19(39-12(4)45)32(55)58-14(6-41)23(30)49/h9,13-36,40-42,46-55H,5-8H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 -CPD-23843 InChIKey ALLCWLAZSAYUIT-HEFJOWIDSA-K Marvin 26.1 7 2026-09-18 -CPD-23844 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23844 InChI InChI=1S/C76H126N2O21P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-92-100(88,89)99-101(90,91)98-75-67(78-62(14)83)73(69(85)64(48-80)93-75)97-74-66(77-61(13)82)70(86)72(65(49-81)95-74)96-76-71(87)68(84)63(47-79)94-76/h25,27,29,31,33,35,37,39,41,43,45,63-76,79-81,84-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,77,82)(H,78,83)(H,88,89)(H,90,91)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76+/m1/s1 C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23844 InChIKey UZVVELNFPVMGDK-KOHFLBNDSA-J Marvin 26.1 7 2026-09-18 -CPD-23845 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-18 -CPD-23845 InChI InChI=1S/C87H144N4O27P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-109-119(105,106)118-120(107,108)117-85-74(90-67(16)98)82(75(99)69(50-93)111-85)116-84-73(89-66(15)97)77(101)80(70(51-94)112-84)114-87-79(103)81(71(52-95)113-87)115-86-78(102)76(100)72(64(13)110-86)91-83(104)68(49-92)88-65(14)96/h27,29,31,33,35,37,39,41,43,45,47,64,68-82,84-87,92-95,99-103H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,88,96)(H,89,97)(H,90,98)(H,91,104)(H,105,106)(H,107,108)/p-6/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68+,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80+,81-,82-,84-,85-,86+,87+/m1/s1 C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-18 -CPD-23845 InChIKey QKTLOHWGCXJKNT-ASZPUYBPSA-H Marvin 26.1 7 2026-09-18 -CPD-23846 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23846 InChI InChI=1S/C21H34N4O17P2/c1-8-5-25(21(33)24-18(8)31)14-4-12(28)13(40-14)7-38-43(34,35)42-44(36,37)41-20-17(30)16(29)15(9(2)39-20)23-19(32)11(6-26)22-10(3)27/h5,9,11-17,20,26,28-30H,4,6-7H2,1-3H3,(H,22,27)(H,23,32)(H,34,35)(H,36,37)(H,24,31,33)/p-5/t9-,11+,12+,13-,14-,15-,16+,17-,20-/m1/s1 C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23846 InChIKey AXPCLHKWRIIHOK-FXMQSRSKSA-I Marvin 26.1 7 2026-09-18 -CPD-23847 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 -CPD-23847 InChI InChI=1S/C32H54N4O21/c1-9-17(36-28(49)13(5-37)33-10(2)41)21(45)23(47)31(51-9)56-26-16(8-40)54-32(24(26)48)55-25-15(7-39)53-30(18(22(25)46)34-11(3)42)57-27-19(35-12(4)43)29(50)52-14(6-38)20(27)44/h9,13-27,29-32,37-40,44-48,50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,49)/p-4/t9-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,29+,30-,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-18 -CPD-23847 InChIKey SRTCFRHNRBFZGN-PRGJDCQBSA-J Marvin 26.1 7 2026-09-18 -CPD-23848 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1O C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23848 InChI InChI=1S/C79H131N3O21P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(92,93)103-105(94,95)102-79-70(82-65(16)87)76(73(90)67(50-84)99-79)101-78-69(81-64(15)86)75(71(88)62(13)97-78)100-77-68(80-63(14)85)74(91)72(89)66(49-83)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,83-84,88-91H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,85)(H,81,86)(H,82,87)(H,92,93)(H,94,95)/p-5/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+/m0/s1 C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23848 InChIKey VFJFYADHUCSEHZ-OMDMYKCZSA-I Marvin 26.1 7 2026-09-18 -CPD-23849 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-18 -CPD-23849 InChI InChI=1S/C92H153N5O27P2/c1-55(2)30-20-31-56(3)32-21-33-57(4)34-22-35-58(5)36-23-37-59(6)38-24-39-60(7)40-25-41-61(8)42-26-43-62(9)44-27-45-63(10)46-28-47-64(11)48-29-49-65(12)50-51-116-125(111,112)124-126(113,114)123-91-79(96-72(19)102)87(82(106)73(53-98)119-91)122-90-78(95-71(18)101)86(80(104)69(16)118-90)121-89-77(94-70(17)100)84(108)81(105)74(120-89)54-115-92-85(109)83(107)76(68(15)117-92)97-88(110)67(14)93-75(103)52-66(13)99/h30,32,34,36,38,40,42,44,46,48,50,66-69,73-74,76-87,89-92,98-99,104-109H,20-29,31,33,35,37,39,41,43,45,47,49,51-54H2,1-19H3,(H,93,103)(H,94,100)(H,95,101)(H,96,102)(H,97,110)(H,111,112)(H,113,114)/p-7/b56-32+,57-34+,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-,64-48-,65-50-/t66-,67+,68+,69-,73+,74+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85+,86-,87+,89+,90+,91+,92-/m0/s1 C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-18 -CPD-23849 InChIKey IGYQTGFRBJBTHE-RRCBJEMQSA-G Marvin 26.1 7 2026-09-18 -CPD-23850 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23850 InChI InChI=1S/C23H38N4O17P2/c1-9-7-27(23(35)26-20(9)33)16-6-13(29)14(42-16)8-40-45(36,37)44-46(38,39)43-22-19(32)18(31)17(12(4)41-22)25-21(34)11(3)24-15(30)5-10(2)28/h7,10-14,16-19,22,28-29,31-32H,5-6,8H2,1-4H3,(H,24,30)(H,25,34)(H,36,37)(H,38,39)(H,26,33,35)/p-5/t10-,11+,12+,13-,14+,16+,17+,18-,19+,22+/m0/s1 C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23850 InChIKey QHHQRHUWEPSEKH-ZHPFRDCNSA-I Marvin 26.1 7 2026-09-18 -CPD-23851 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=O C7H11NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-23851 InChI InChI=1S/C7H13NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H,8,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H11NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-23851 InChIKey BVMJUNHDYIMPBW-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -CPD-23852 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C37H58N5O21 -5 Marvin 26.1 7 2026-09-18 -CPD-23852 InChI InChI=1S/C37H63N5O21/c1-11(44)8-20(48)38-12(2)33(55)42-21-13(3)58-37(30(54)28(21)52)57-10-19-26(50)29(53)22(39-15(5)45)35(61-19)63-32-24(41-17(7)47)36(59-14(4)25(32)49)62-31-23(40-16(6)46)34(56)60-18(9-43)27(31)51/h11-14,18-19,21-32,34-37,43-44,49-54,56H,8-10H2,1-7H3,(H,38,48)(H,39,45)(H,40,46)(H,41,47)(H,42,55)/p-5/t11-,12+,13+,14-,18+,19+,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,34-,35+,36+,37-/m0/s1 C37H58N5O21 -5 Marvin 26.1 7 2026-09-18 -CPD-23852 InChIKey CMKWZNPKKNPEMF-AKUTYTMQSA-I Marvin 26.1 7 2026-09-18 -CPD-23853 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C39H60N5O22 -5 Marvin 26.1 7 2026-09-18 -CPD-23853 InChI InChI=1S/C39H65N5O22/c1-12(45)9-22(50)40-13(2)35(57)44-23-14(3)61-39(32(56)30(23)54)60-11-20-28(52)31(55)24(41-16(5)46)37(64-20)66-34-26(43-18(7)48)38(62-15(4)27(34)51)65-33-25(42-17(6)47)36(58)63-21(29(33)53)10-59-19(8)49/h12-15,20-21,23-34,36-39,45,51-56,58H,9-11H2,1-8H3,(H,40,50)(H,41,46)(H,42,47)(H,43,48)(H,44,57)/p-5/t12-,13+,14+,15-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,36-,37+,38+,39-/m0/s1 C39H60N5O22 -5 Marvin 26.1 7 2026-09-18 -CPD-23853 InChIKey CSYSSWMVNHNRLH-XCWCNGSUSA-I Marvin 26.1 7 2026-09-18 -CPD-23854 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23854 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23854 InChIKey HEAUIDKMNWGNFQ-WSWMWAMBSA-J Marvin 26.1 7 2026-09-18 -CPD-23855 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23855 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)67(50-88)105-81)108-82-76(97)74(95)77(62(13)103-82)107-80-68(84-63(14)89)78(71(92)66(49-87)104-80)109-83-75(96)73(94)70(91)65(48-86)106-83/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23855 InChIKey LXSDYYPVXNJYMX-BRSGNTLNSA-J Marvin 26.1 7 2026-09-18 -CPD-23856 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23856 InChI InChI=1S/C28H48N2O20/c1-7-22(19(40)21(42)27(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)16(23)37)48-26-14(30-9(3)35)24(17(38)12(6-33)46-26)50-28-20(41)18(39)15(36)10(4-31)47-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-,28-/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23856 InChIKey WIRQLKFOLJUHOP-CSGNPEOSSA-L Marvin 26.1 7 2026-09-18 -CPD-23857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23857 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23857 InChIKey WEOMLABQFSVBKP-WQZYXMGSSA-K Marvin 26.1 7 2026-09-18 -CPD-23858 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23858 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)12(18-6-21)13(23)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23858 InChIKey XDTNOGIJZRWAPO-KYQZRJCOSA-J Marvin 26.1 7 2026-09-18 -CPD-23859 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23859 InChI InChI=1S/C82H136N2O26P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-101-111(97,98)110-112(99,100)109-79-68(84-63(14)89)76(70(91)64(47-85)103-79)106-81-74(95)78(72(93)65(48-86)104-81)108-82-75(96)77(71(92)66(49-87)105-82)107-80-73(94)67(83-50-88)69(90)62(13)102-80/h25,27,29,31,33,35,37,39,41,43,45,50,62,64-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73-,74-,75+,76-,77+,78+,79-,80-,81+,82+/m1/s1 C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23859 InChIKey MOWOFPPRZYOOEL-XTQRPPKHSA-J Marvin 26.1 7 2026-09-18 -CPD-23860 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C27H44N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23860 InChI InChI=1S/C27H46N2O20/c1-7-14(35)12(28-6-33)18(39)25(43-7)48-22-16(37)11(5-32)46-27(20(22)41)49-23-17(38)10(4-31)45-26(19(23)40)47-21-13(29-8(2)34)24(42)44-9(3-30)15(21)36/h6-7,9-27,30-32,35-42H,3-5H2,1-2H3,(H,28,33)(H,29,34)/p-2/t7-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19-,20+,21-,22+,23+,24-,25-,26+,27+/m1/s1 C27H44N2O20 -2 Marvin 26.1 7 2026-09-18 -CPD-23860 InChIKey MOHUIUCZNLPBMO-JWCWTDENSA-L Marvin 26.1 7 2026-09-18 -CPD-23863 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23863 InChI InChI=1S/C87H145N5O23P2/c1-55(2)29-19-30-56(3)31-20-32-57(4)33-21-34-58(5)35-22-36-59(6)37-23-38-60(7)39-24-40-61(8)41-25-42-62(9)43-26-44-63(10)45-27-46-64(11)47-28-48-65(12)49-50-108-116(104,105)115-117(106,107)114-85-78(91-71(18)97)82(81(101)75(54-93)110-85)111-84-79(89-69(16)88)83(80(100)68(15)109-84)113-87(86(102)103)53-73(98)77(92-76(99)51-66(13)94)74(112-87)52-72(67(14)95)90-70(17)96/h29,31,33,35,37,39,41,43,45,47,49,66-68,72-75,77-85,93-95,98,100-101H,19-28,30,32,34,36,38,40,42,44,46,48,50-54H2,1-18H3,(H2,88,89)(H,90,96)(H,91,97)(H,92,99)(H,102,103)(H,104,105)(H,106,107)/p-5/b56-31+,57-33+,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-,65-49-/t66-,67?,68+,72?,73-,74?,75-,77+,78-,79+,80-,81-,82-,83+,84+,85-,87-/m1/s1 C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23863 InChIKey WFPZAIVNFKAYKA-HLCNVQFXSA-I Marvin 26.1 7 2026-09-18 -CPD-23864 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C25H35N5O16P -5 Marvin 26.1 7 2026-09-18 -CPD-23864 InChI InChI=1S/C25H40N5O16P/c1-10(31)6-18(35)29-19-14(34)8-25(23(38)39,45-15(19)7-13(11(2)32)27-12(3)33)46-47(41,42)43-9-16-20(36)21(37)22(44-16)30-5-4-17(26)28-24(30)40/h4-5,10-11,13-16,19-22,31-32,34,36-37H,6-9H2,1-3H3,(H,27,33)(H,29,35)(H,38,39)(H,41,42)(H2,26,28,40)/p-5/t10-,11?,13?,14-,15?,16-,19+,20-,21-,22-,25-/m1/s1 C25H35N5O16P -5 Marvin 26.1 7 2026-09-18 -CPD-23864 InChIKey LEKGJGFKLOEIHL-AVCLDQLWSA-I Marvin 26.1 7 2026-09-18 -CPD-23865 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C32H52N5O17 -3 Marvin 26.1 7 2026-09-18 -CPD-23865 InChI InChI=1S/C32H55N5O17/c1-11(39)7-21(44)37-22-18(43)9-32(31(48)49,53-19(22)8-17(12(2)40)35-15(5)41)54-28-24(34-14(4)33)30(50-13(3)25(28)45)52-27-23(36-16(6)42)29(47)51-20(10-38)26(27)46/h11-13,17-20,22-30,38-40,43,45-47H,7-10H2,1-6H3,(H2,33,34)(H,35,41)(H,36,42)(H,37,44)(H,48,49)/p-3/t11-,12?,13+,17?,18-,19?,20-,22+,23-,24+,25-,26-,27-,28+,29+,30+,32-/m1/s1 C32H52N5O17 -3 Marvin 26.1 7 2026-09-18 -CPD-23865 InChIKey DQEGTTUHNGEWJV-ANYPZTFOSA-K Marvin 26.1 7 2026-09-18 -CPD-23866 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23866 InChI InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)71(67(81)63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23866 InChIKey FZENLKJRGIUNSR-MNVCLICSSA-K Marvin 26.1 7 2026-09-18 -CPD-23867 SMILE 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InChI=1S/C95H157N3O33P2/c1-52(2)29-19-30-53(3)31-20-32-54(4)33-21-34-55(5)35-22-36-56(6)37-23-38-57(7)39-24-40-58(8)41-25-42-59(9)43-26-44-60(10)45-27-46-61(11)47-28-48-62(12)49-50-118-132(114,115)131-133(116,117)130-91-71(98-68(18)101)83(76(106)69(51-99)123-91)124-93-87(79(109)73(103)63(13)120-93)128-92-82(112)84(75(105)66(16)119-92)125-94-88(80(110)74(104)64(14)121-94)129-95-86(78(108)72(102)65(15)122-95)127-90-70(97-67(17)100)77(107)81(111)85(126-90)89(96)113/h29,31,33,35,37,39,41,43,45,47,49,63-66,69-88,90-95,99,102-112H,19-28,30,32,34,36,38,40,42,44,46,48,50-51H2,1-18H3,(H2,96,113)(H,97,100)(H,98,101)(H,114,115)(H,116,117)/p-5/b53-31+,54-33+,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-,62-49-/t63-,64-,65-,66-,69+,70+,71+,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88+,90+,91+,92-,93-,94-,95-/m0/s1 C95H152N3O33P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23869 InChIKey UAERJQXBYSYYBN-ZMSBVHAASA-I Marvin 26.1 7 2026-09-18 -CPD-23870 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=N C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23870 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-8-10(25)11(26)13(14(18)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(24)12(27)15(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-13,15-16,24-27H,4H2,1H3,(H2,18,28)(H,19,22)(H,30,31)(H,32,33)(H,20,23,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,15-,16-/m1/s1 C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23870 InChIKey YSURFBWOKYZUIQ-NEWILNOBSA-I Marvin 26.1 7 2026-09-18 -CPD-23871 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2N=C(C)[O-])C([O-])=N)[C@H](O)[C@H]1O C40H64N3O27 -3 Marvin 26.1 7 2026-09-18 -CPD-23871 InChI InChI=1S/C40H67N3O27/c1-8-18(48)24(54)32(38(61-8)65-28-16(43-13(6)46)35(59)64-14(7-44)21(28)51)69-37-27(57)29(20(50)11(4)60-37)66-39-33(25(55)19(49)9(2)62-39)70-40-31(23(53)17(47)10(3)63-40)68-36-15(42-12(5)45)22(52)26(56)30(67-36)34(41)58/h8-11,14-33,35-40,44,47-57,59H,7H2,1-6H3,(H2,41,58)(H,42,45)(H,43,46)/p-3/t8-,9-,10-,11-,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,35+,36+,37-,38-,39-,40-/m0/s1 C40H64N3O27 -3 Marvin 26.1 7 2026-09-18 -CPD-23871 InChIKey NPZOUAVSDQOOQA-GSBWTLFYSA-K Marvin 26.1 7 2026-09-18 -CPD-23872 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23872 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23872 InChIKey CALMUTCFVFZDOC-JSCINORDSA-J Marvin 26.1 7 2026-09-18 -CPD-23873 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23873 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-66(78-61(13)83)70(87)73(65(49-82)97-76)98-75-67(79-62(14)84)74(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23873 InChIKey ZQTVXLAUDNTQFF-NUNKOEIXSA-J Marvin 26.1 7 2026-09-18 -CPD-23874 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23874 InChI 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CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@@H]1O C28H46N2O21 -2 Marvin 26.1 7 2026-09-18 -CPD-23875 InChI InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)49-26-14(30-8(2)36)24(16(38)10(4-32)46-26)51-28-21(43)19(41)23(12(6-34)48-28)50-27-20(42)18(40)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28-/m1/s1 C28H46N2O21 -2 Marvin 26.1 7 2026-09-18 -CPD-23875 InChIKey JMHHKOUKARPASK-IHPLSAAGSA-L Marvin 26.1 7 2026-09-18 -CPD-23877 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O C32H50N2O22 -2 Marvin 26.1 7 2026-09-18 -CPD-23877 InChI 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C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23884 InChI InChI=1S/C34H58N2O24/c1-8-17(41)22(46)24(48)32(53-8)59-28-16(36-11(4)40)31(56-13(6-38)21(28)45)52-7-14-19(43)23(47)25(49)33(57-14)60-29-18(42)9(2)54-34(26(29)50)58-27-15(35-10(3)39)30(51)55-12(5-37)20(27)44/h8-9,12-34,37-38,41-51H,5-7H2,1-4H3,(H,35,39)(H,36,40)/p-2/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23884 InChIKey HPDAZJFIKKUGAY-DGJDTNOESA-L Marvin 26.1 7 2026-09-18 -CPD-23885 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C42H68N2O30 -2 Marvin 26.1 7 2026-09-18 -CPD-23885 InChI InChI=1S/C42H70N2O30/c1-10-21(51)26(56)28(58)39(64-10)72-33-20(44-13(4)49)38(68-16(7-46)24(33)54)63-9-18-25(55)36(66-14(5)50)31(61)42(70-18)74-35-22(52)11(2)65-41(30(35)60)73-34-19(43-12(3)48)37(62)67-17(8-47)32(34)71-40-29(59)27(57)23(53)15(6-45)69-40/h10-11,15-42,45-47,51-62H,6-9H2,1-5H3,(H,43,48)(H,44,49)/p-2/t10-,11-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+/m0/s1 C42H68N2O30 -2 Marvin 26.1 7 2026-09-18 -CPD-23885 InChIKey CNPRDONARPBIKA-DHEKXJRNSA-L Marvin 26.1 7 2026-09-18 -CPD-23886 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23886 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23886 InChIKey WZXSCLOEBAZOTJ-APQXPQQTSA-K Marvin 26.1 7 2026-09-18 -CPD-23887 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23887 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23887 InChIKey MCHXEAJGYJVKIO-KTJDKCKJSA-K Marvin 26.1 7 2026-09-18 -CPD-23888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23888 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23888 InChIKey GZRRFGKRKAJNNZ-LHCVABMASA-K Marvin 26.1 7 2026-09-18 -CPD-23889 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-23889 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-20(15(36)10(5-31)42-23(11)41)46-25-22(18(39)14(35)8(3-29)44-25)48-26-21(17(38)13(34)9(4-30)45-26)47-24-19(40)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -CPD-23889 InChIKey SKPJUNOTTXNFEX-BBWYHYPRSA-M Marvin 26.1 7 2026-09-18 -CPD-23890 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -CPD-23890 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(17(43)11(5-37)51-28(13)50)56-32-27(25(18(44)12(6-38)55-32)57-29-22(48)19(45)14(40)8(2-34)52-29)59-31-26(21(47)16(42)10(4-36)54-31)58-30-23(49)20(46)15(41)9(3-35)53-30/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31-,32+/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-18 -CPD-23890 InChIKey PABWHNBYOHQNGR-UQQHLPAKSA-M Marvin 26.1 7 2026-09-18 -CPD-23891 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23891 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71+,72-,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23891 InChIKey PGOLTABEHJUOKW-IRTJAXBVSA-K Marvin 26.1 7 2026-09-18 -CPD-23892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23892 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77+,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23892 InChIKey SWPJAOJNEOJQBN-ROYHWACGSA-J Marvin 26.1 7 2026-09-18 -CPD-23893 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23893 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(77(105)69(50-97)118-89)123-90-81(109)80(108)83(71(52-99)120-90)121-91-82(110)86(78(106)70(51-98)119-91)124-88-73(93-65(14)101)84(76(104)68(49-96)117-88)122-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83+,84-,85-,86+,87-,88+,89-,90+,91-/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23893 InChIKey POVKLUAEPGQLOP-NQFLUQNKSA-I Marvin 26.1 7 2026-09-18 -CPD-23894 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23894 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)63-30-19(39-11(3)47)34(59-14(6-42)22(30)50)65-31-23(51)15(7-43)60-36(27(31)55)62-28-16(8-44)61-35(26(54)25(28)53)64-29-18(38-10(2)46)32(56)57-13(5-41)21(29)49/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23894 InChIKey BZCSVBKHOFRTIR-ZDYDIQCKSA-K Marvin 26.1 7 2026-09-18 -CPD-23896 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23896 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(17(45)12(4-38)55-30(15)53)61-34-23(51)20(48)26(59-34)11(44)7-54-31-16(36-9(2)42)29(18(46)13(5-39)56-31)62-32-24(52)21(49)27(14(6-40)57-32)60-33-22(50)19(47)25(58-33)10(43)3-37/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23896 InChIKey DTYLRJAFSGJRRX-MKAJGMTRSA-L Marvin 26.1 7 2026-09-18 -CPD-23897 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23897 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23897 InChIKey WEOMLABQFSVBKP-AGYUAXGUSA-K Marvin 26.1 7 2026-09-18 -CPD-23898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C80H130NO26P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23898 InChI 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23916 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23916 InChIKey PGOLTABEHJUOKW-WOOXDRRYSA-K Marvin 26.1 7 2026-09-18 -CPD-23917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23917 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-79(110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80)76(98)77(67(50-89)107-83)108-82-75(97)74(96)71(93)65(48-87)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75-,76+,77-,78-,79-,80+,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23917 InChIKey VAWVKHBARPOXRR-XZZKPLRESA-J Marvin 26.1 7 2026-09-18 -CPD-23918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23918 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-112-124(108,109)123-125(110,111)122-86-71(91-64(14)98)83(74(101)67(49-94)114-86)120-89-84(121-85-70(90-63(13)97)75(102)72(99)65(47-92)113-85)80(107)82(69(51-96)117-89)119-88-79(106)77(104)81(68(50-95)116-88)118-87-78(105)76(103)73(100)66(48-93)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-96,99-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,97)(H,91,98)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81+,82-,83-,84-,85+,86-,87+,88+,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23918 InChIKey FVLUMGNKHORNGW-FTVCJHJSSA-J Marvin 26.1 7 2026-09-18 -CPD-23919 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23919 InChI InChI=1S/C34H58N2O26/c1-8(42)35-15-20(47)17(44)10(3-37)55-31(15)62-29-25(52)27(14(7-41)58-34(29)61-28-16(36-9(2)43)30(53)54-12(5-39)19(28)46)60-33-24(51)22(49)26(13(6-40)57-33)59-32-23(50)21(48)18(45)11(4-38)56-32/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23919 InChIKey MBUKHIOANFZSMX-LUWMPPSQSA-L Marvin 26.1 7 2026-09-18 -CPD-23922 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23922 InChI InChI=1S/C83H138N2O25P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-101-111(97,98)110-112(99,100)109-80-69(85-65(16)89)77(72(92)66(49-86)104-80)106-82-75(95)78(71(91)63(14)103-82)107-83-76(96)79(73(93)67(50-87)105-83)108-81-74(94)68(84-64(15)88)70(90)62(13)102-81/h27,29,31,33,35,37,39,41,43,45,47,62-63,66-83,86-87,90-96H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,84,88)(H,85,89)(H,97,98)(H,99,100)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,63+,66-,67-,68+,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79+,80-,81-,82+,83-/m1/s1 C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23922 InChIKey FBHOIKDVUQEQAE-WMNGSFMLSA-J Marvin 26.1 7 2026-09-18 -CPD-23923 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C28H46N2O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23923 InChI InChI=1S/C28H48N2O19/c1-7-15(35)13(29-9(3)33)19(39)26(43-7)49-24-18(38)12(6-32)46-28(21(24)41)48-23-16(36)8(2)44-27(20(23)40)47-22-14(30-10(4)34)25(42)45-11(5-31)17(22)37/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/p-2/t7-,8+,11-,12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28-/m1/s1 C28H46N2O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23923 InChIKey FCDDQNVXKVIZSW-DXCXBHKHSA-L Marvin 26.1 7 2026-09-18 -CPD-23924 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23924 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23924 InChIKey PGOLTABEHJUOKW-BHNODJTNSA-K Marvin 26.1 7 2026-09-18 -CPD-23925 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23925 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23925 InChIKey SWPJAOJNEOJQBN-BKCRITIRSA-J Marvin 26.1 7 2026-09-18 -CPD-23926 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23926 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)84(77(105)69(50-97)118-89)122-90-82(110)81(109)83(71(52-99)120-90)121-91-86(124-88-73(93-65(14)101)80(108)76(104)68(49-96)117-88)85(78(106)70(51-98)119-91)123-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88+,89-,90+,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23926 InChIKey RPISQUPMDJCRLH-VUCPSBFNSA-I Marvin 26.1 7 2026-09-18 -CPD-23927 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23927 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)64-30-23(51)15(7-43)60-36(31(30)65-34-18(38-10(2)46)25(53)21(49)13(5-41)59-34)62-28-16(8-44)61-35(27(55)26(28)54)63-29-19(39-11(3)47)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-18 -CPD-23927 InChIKey VUTDKYWSYAMKOW-INUBITIASA-K Marvin 26.1 7 2026-09-18 -CPD-23928 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23928 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23928 InChIKey WZXSCLOEBAZOTJ-HZFBXXDFSA-K Marvin 26.1 7 2026-09-18 -CPD-23929 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23929 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)72(66(81)62(47-77)92-73)95-75-70(85)68(83)71(63(48-78)93-75)94-74-69(84)67(82)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23929 InChIKey HAGLKIHFERIESA-YDVUDBDSSA-K Marvin 26.1 7 2026-09-18 -CPD-23930 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23930 InChI InChI=1S/C81H135NO25P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-98-108(94,95)107-109(96,97)106-78-66(82-63(15)85)76(69(88)64(48-83)101-78)104-80-74(93)72(91)75(65(49-84)102-80)103-81-77(71(90)68(87)62(14)100-81)105-79-73(92)70(89)67(86)61(13)99-79/h26,28,30,32,34,36,38,40,42,44,46,61-62,64-81,83-84,86-93H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,82,85)(H,94,95)(H,96,97)/p-3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,62-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-18 -CPD-23930 InChIKey WSDOEJSAVAGWPP-KVMRMXEDSA-K Marvin 26.1 7 2026-09-18 -CPD-23931 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23931 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)82(75(100)68(50-93)114-86)117-87-80(105)79(104)81(69(51-94)115-87)116-88-84(78(103)73(98)63(13)111-88)119-89-83(77(102)72(97)64(14)112-89)118-85-70(90-65(15)95)76(101)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88-,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23931 InChIKey SUHFZWQPUMGVLI-JJXJIMKSSA-J Marvin 26.1 7 2026-09-18 -CPD-23932 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23932 InChI InChI=1S/C34H58N2O24/c1-8-18(43)23(48)29(60-34-28(22(47)17(42)9(2)53-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31)33(52-8)57-26-14(7-39)56-32(25(50)24(26)49)58-27-16(36-11(4)41)30(51)54-13(6-38)20(27)45/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-18 -CPD-23932 InChIKey XBZXWWZHXYMSSM-GMYMSNOASA-L Marvin 26.1 7 2026-09-18 -CPD-23933 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23933 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23933 InChIKey SOBKYJIPTAAVSB-GWVNOCLOSA-J Marvin 26.1 7 2026-09-18 -CPD-23934 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23934 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-80-68(84-62(13)90)72(94)77(66(49-88)106-80)108-83-76(98)74(96)78(67(50-89)107-83)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23934 InChIKey LPKJLYHMBDPCQB-DURXXBNISA-J Marvin 26.1 7 2026-09-18 -CPD-23935 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23935 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-114-126(110,111)125-127(112,113)124-88-74(94-67(16)101)86(76(103)68(49-95)116-88)123-87-73(93-66(15)100)77(104)83(69(50-96)117-87)120-90-81(108)80(107)85(71(52-98)118-90)122-91-82(109)79(106)84(70(51-97)119-91)121-89-78(105)72(92-65(14)99)75(102)64(13)115-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-98,102-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,99)(H,93,100)(H,94,101)(H,110,111)(H,112,113)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-18 -CPD-23935 InChIKey BHWLQURQQJXLGB-CHDFRWRYSA-I Marvin 26.1 7 2026-09-18 -CPD-23937 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 -CPD-23937 InChI InChI=1S/C36H61N3O25/c1-9-20(47)17(37-10(2)44)23(50)34(56-9)62-29-15(7-42)60-36(27(54)24(29)51)63-30-16(8-43)59-35(26(53)25(30)52)61-28-14(6-41)58-33(18(22(28)49)38-11(3)45)64-31-19(39-12(4)46)32(55)57-13(5-40)21(31)48/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-18 -CPD-23937 InChIKey UYBDCOUMDIUPKH-OKLGANKHSA-K Marvin 26.1 7 2026-09-18 -CPD-23938 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23938 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23938 InChIKey SOBKYJIPTAAVSB-JCJYYCAASA-J Marvin 26.1 7 2026-09-18 -CPD-23939 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23939 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(93)65(48-87)105-81)110-80-68(84-62(13)89)73(94)78(66(49-88)107-80)109-83-77(98)75(96)71(92)67(108-83)50-103-82-76(97)74(95)70(91)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74+,75+,76-,77-,78+,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23939 InChIKey ISPYSPUGQHDMHM-VGOZURAYSA-J Marvin 26.1 7 2026-09-18 -CPD-23940 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23940 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-70(90-63(13)96)83(75(101)67(49-94)114-86)120-85-71(91-64(14)97)84(121-88-80(106)77(103)73(99)66(48-93)116-88)82(68(50-95)117-85)119-89-81(107)78(104)74(100)69(118-89)51-112-87-79(105)76(102)72(98)65(47-92)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85-,86-,87+,88+,89-/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23940 InChIKey LXGKCFFCRGEDOO-ZWSUVSAGSA-J Marvin 26.1 7 2026-09-18 -CPD-23941 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23941 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(20(46)12(5-39)55-30(15)53)61-31-16(36-9(2)42)29(62-33-25(51)22(48)18(44)11(4-38)57-33)27(13(6-40)58-31)60-34-26(52)23(49)19(45)14(59-34)7-54-32-24(50)21(47)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34-/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-18 -CPD-23941 InChIKey HOLBBZGCTBNZBV-LAKBLVNWSA-L Marvin 26.1 7 2026-09-18 -CPD-23942 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23942 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-116-127(110,111)126-128(112,113)125-88-72(92-64(13)97)85(77(103)71(120-88)51-114-66(15)99)123-87-73(93-65(14)98)86(124-90-82(108)79(105)75(101)68(49-95)118-90)84(69(50-96)119-87)122-91-83(109)80(106)76(102)70(121-91)52-115-89-81(107)78(104)74(100)67(48-94)117-89/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-96,100-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,97)(H,93,98)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,91-/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-18 -CPD-23942 InChIKey UPZNEIAACJQPOG-KUHOKMPFSA-J Marvin 26.1 7 2026-09-18 -CPD-23943 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 -CPD-23943 InChI InChI=1S/C36H60N2O27/c1-9(42)37-17-30(22(48)16(58-32(17)55)7-56-11(3)44)64-33-18(38-10(2)43)31(65-35-27(53)24(50)20(46)13(5-40)60-35)29(14(6-41)61-33)63-36-28(54)25(51)21(47)15(62-36)8-57-34-26(52)23(49)19(45)12(4-39)59-34/h12-36,39-41,45-55H,4-8H2,1-3H3,(H,37,42)(H,38,43)/p-2/t12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-18 -CPD-23943 InChIKey KDIQHUBMBFWLND-ZTICEOSSSA-L Marvin 26.1 7 2026-09-18 -CPD-23944 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23944 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-63(74)65(60(71)59(45-69)80-67)82-66-62(73)61(72)64(81-66)58(70)44-68/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60+,61-,62-,63-,64+,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23944 InChIKey PUWCPCUUPJPAMM-CIGVAZCKSA-L Marvin 26.1 7 2026-09-18 -CPD-23945 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2OC(C)=O)[C@H]1O C69H112O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23945 InChI InChI=1S/C69H114O18P2/c1-14-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)47-81-88(77,78)87-89(79,80)86-68-64(76)66(62(74)61(46-71)83-68)85-69-67(82-59(13)72)63(75)65(84-69)60(73)45-70/h14,26,28,30,32,34,36,38,40,42,44,60-71,73-76H,15-25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,77,78)(H,79,80)/p-2/b48-14-,49-26-,50-28-,51-30-,52-32-,53-34-,54-36-,55-38-,56-40+,57-42+,58-44+/t60-,61-,62+,63+,64-,65+,66+,67-,68-,69+/m1/s1 C69H112O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-23945 InChIKey OCHRCEURIWZTQP-OODKHVCSSA-L Marvin 26.1 7 2026-09-18 -CPD-23946 SMILE CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@@H]([C@H](O)CO)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-23946 InChI InChI=1S/C14H24O12/c1-4(17)23-12-8(20)10(5(18)2-15)25-14(12)26-11-7(19)6(3-16)24-13(22)9(11)21/h5-16,18-22H,2-3H2,1H3/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-18 -CPD-23946 InChIKey YWSNBYQFMGNDND-XSYIBMGTSA-N Marvin 26.1 7 2026-09-18 -CPD-23947 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C42H68N3O31 -3 Marvin 26.1 7 2026-09-18 -CPD-23947 InChI InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)22(54)13(4-46)68-38(19)76-36-32(64)42(72-17(8-50)33(36)73-41-31(63)29(61)24(56)15(6-48)71-41)75-35-21(45-12(3)53)39(69-16(7-49)25(35)57)74-34-20(44-11(2)52)37(65)67-18(26(34)58)9-66-40-30(62)28(60)23(55)14(5-47)70-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/p-3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+,39-,40+,41-,42+/m1/s1 C42H68N3O31 -3 Marvin 26.1 7 2026-09-18 -CPD-23947 InChIKey CCIKUZFDQDMCGZ-OZSMAUKYSA-K Marvin 26.1 7 2026-09-18 -CPD-23948 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@@H]1O C31H48N4O19 -2 Marvin 26.1 7 2026-09-18 -CPD-23948 InChI 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InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)/p-11/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1 C85H112N21O20 -11 Marvin 26.1 7 2026-09-18 -CPD-23969 InChIKey XJFQCYIFOWHHFN-PLKCGDGVSA-C Marvin 26.1 7 2026-09-18 -CPD-23970 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CO)C([O-])=O C23H33N4O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23970 InChI InChI=1S/C23H36N4O7/c1-12(2)9-16(24)20(30)27-19(13(3)4)22(32)25-17(10-14-5-7-15(29)8-6-14)21(31)26-18(11-28)23(33)34/h5-8,12-13,16-19,28-29H,9-11,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,33,34)/p-3/t16-,17-,18-,19-/m0/s1 C23H33N4O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23970 InChIKey HKDOZVOUSXCZJS-VJANTYMQSA-K Marvin 26.1 7 2026-09-18 -CPD-23971 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-23971 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-18 -CPD-23971 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-18 -CPD-23973 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C46H62N12O9 -4 Marvin 26.1 7 2026-09-18 -CPD-23973 InChI InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/p-4/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 C46H62N12O9 -4 Marvin 26.1 7 2026-09-18 -CPD-23973 InChIKey QMMRCKSBBNJCMR-KMZPNFOHSA-J Marvin 26.1 7 2026-09-18 -CPD-23974 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C40H50N8O8 -4 Marvin 26.1 7 2026-09-18 -CPD-23974 InChI InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/p-4/t24-,29-,30-,31-,32-,33-,34-/m0/s1 C40H50N8O8 -4 Marvin 26.1 7 2026-09-18 -CPD-23974 InChIKey QSBGWDDCOJYQGY-KOQODJNWSA-J Marvin 26.1 7 2026-09-18 -CPD-23975 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-23975 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-18 -CPD-23975 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-18 -CPD-23976 SMILE CC(C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N C24H35N8O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23976 InChI InChI=1S/C24H38N8O7/c1-12(2)19(23(39)31-17(20(26)36)10-13-5-7-14(33)8-6-13)32-22(38)16(4-3-9-29-24(27)28)30-21(37)15(25)11-18(34)35/h5-8,12,15-17,19,33H,3-4,9-11,25H2,1-2H3,(H2,26,36)(H,30,37)(H,31,39)(H,32,38)(H,34,35)(H4,27,28,29)/p-3/t15-,16-,17-,19-/m0/s1 C24H35N8O7 -3 Marvin 26.1 7 2026-09-18 -CPD-23976 InChIKey PNJPZQRYITVNSV-DWRORGKVSA-K Marvin 26.1 7 2026-09-18 -CPD-23979 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-23979 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-17,21H,4-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -CPD-23979 InChIKey SEDRVEWTPRTLOZ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 -CPD-23981 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -CPD-23981 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -CPD-23981 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-18 -CPD-23982 SMILE O[C@@H]([C@@H](COP([O-])([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-23982 InChI InChI=1S/C11H13Cl2N2O8P/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H2,20,21,22)/p-3/t8-,9-/m1/s1 C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-23982 InChIKey DQIDFXPMIXJPFC-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 -CPD-23983 SMILE NC(=[NH2+])NCCSC(CC([O-])=O)C([O-])=O C7H12N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-23983 InChI InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1 C7H12N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-23983 InChIKey VKVCLXDFOQQABP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-23984 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23984 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23984 InChIKey RSQKILYTRHKUIJ-HZGXJFKTSA-N Marvin 26.1 7 2026-09-18 -CPD-23985 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-23985 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-23985 InChIKey VRHVOUYZPKSINF-XNTXBEAUSA-N Marvin 26.1 7 2026-09-18 -CPD-23986 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23986 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-23986 InChIKey FZEAQJIXYCPBLD-NYNCOMEHSA-N Marvin 26.1 7 2026-09-18 -CPD-23987 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-23987 InChI InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -CPD-23987 InChIKey WARJRVLSUJRZKT-QHTZCDKYSA-N Marvin 26.1 7 2026-09-18 -CPD-23989 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23989 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-23989 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -CPD-23990 SMILE CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C C22H34O7 0 Marvin 26.1 7 2026-09-18 -CPD-23990 InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 C22H34O7 0 Marvin 26.1 7 2026-09-18 -CPD-23990 InChIKey OHCQJHSOBUTRHG-KGGHGJDLSA-N Marvin 26.1 7 2026-09-18 -CPD-23991 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-23991 InChI InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H28O4 0 Marvin 26.1 7 2026-09-18 -CPD-23991 InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N Marvin 26.1 7 2026-09-18 -CPD-23992 SMILE CC(C)(C)N=C([O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C C23H35N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23992 InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/p-1/t14-,15-,16-,17+,18+,22-,23+/m0/s1 C23H35N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-23992 InChIKey DBEPLOCGEIEOCV-WSBQPABSSA-M Marvin 26.1 7 2026-09-18 -CPD-23995 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1OC C17H23NO2 0 Marvin 26.1 7 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InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)83(75(106)68(50-99)119-88)125-93-87(84(76(107)69(51-100)124-93)126-89-81(112)77(108)71(102)64(46-95)120-89)129-92-86(80(111)74(105)67(49-98)123-92)128-91-85(79(110)73(104)66(48-97)122-91)127-90-82(113)78(109)72(103)65(47-96)121-90/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83-,84+,85+,86+,87+,88-,89-,90+,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24027 InChIKey WARFYSNFGNWDKE-RXODVPMRSA-K Marvin 26.1 7 2026-09-18 -CPD-24028 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24030 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-110-121(105,106)120-122(107,108)119-83-68(88-62(13)93)80(73(98)67(115-83)50-109-84-78(103)74(99)69(94)63(46-89)111-84)116-86-82(77(102)72(97)65(48-91)113-86)118-87-81(76(101)71(96)66(49-92)114-87)117-85-79(104)75(100)70(95)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-92,94-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,93)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24030 InChIKey GQDBESWTTLXSQX-KHDFYYRJSA-K Marvin 26.1 7 2026-09-18 -CPD-24031 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24031 InChI InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)84(74(105)67(49-98)119-88)126-93-87(85(75(106)68(50-99)123-93)127-90-80(111)77(108)72(103)65(47-96)121-90)129-92-86(128-91-81(112)78(109)73(104)66(48-97)122-91)82(113)83(69(51-100)124-92)125-89-79(110)76(107)71(102)64(46-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24031 InChIKey PHNUJWPLEDFWPU-ADWBOYMOSA-K Marvin 26.1 7 2026-09-18 -CPD-24032 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24033 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-24033 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-24033 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-24034 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24034 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24034 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-24035 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-24035 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-24035 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-24036 SMILE CC(C([O-])=O)c1ccc(O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24036 InChI InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24036 InChIKey ZHMMPVANGNPCBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-24037 SMILE COc1ccc(O)cc1CC([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24037 InChI InChI=1S/C9H10O4/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24037 InChIKey ZREVOCWJAAKHMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-24038 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24038 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24038 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-24040 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24040 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-71(91-64(14)97)84(73(101)68(49-94)115-86)121-89-78(106)75(103)81(118-89)66(99)51-112-85-70(90-63(13)96)83(72(100)67(48-93)114-85)120-87-79(107)76(104)82(69(50-95)116-87)119-88-77(105)74(102)80(117-88)65(98)47-92/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85-,86-,87-,88-,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24040 InChIKey KBYMMTCHYJQPDY-QIZSETINSA-J Marvin 26.1 7 2026-09-18 -CPD-24041 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O[C@H]8O[C@@H]([C@H](O)CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H]([C@H](O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@H](O[C@H]%11O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O[*])[C@@H]9NC(C)=O)[C@H](O)[C@H]8O)[C@H]7NC(C)=O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C157H257N6O82P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24043 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24043 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)80(72(98)66(49-92)110-83)116-86-81(75(101)71(97)65(48-91)113-86)118-87-82(117-85-77(103)74(100)70(96)64(47-90)112-85)78(104)79(67(50-93)114-87)115-84-76(102)73(99)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78+,79-,80-,81+,82+,83-,84-,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24043 InChIKey JQYHLXLUIFIYBQ-VFBDOSODSA-K Marvin 26.1 7 2026-09-18 -CPD-24044 SMILE 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InChI=1S/C90H146N2O32P2/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-114-125(109,110)124-126(111,112)123-86-75(92-66(14)97)83(77(102)72(51-94)117-86)120-88-81(106)85(78(103)73(52-95)119-88)122-90(89(107)108)49-70(116-87-80(105)79(104)76(101)71(50-93)118-87)74(91-65(13)96)84(121-90)82(115-68(16)99)69(100)53-113-67(15)98/h27,29,31,33,35,37,39,41,43,45,47,69-88,93-95,100-106H,17-26,28,30,32,34,36,38,40,42,44,46,48-53H2,1-16H3,(H,91,96)(H,92,97)(H,107,108)(H,109,110)(H,111,112)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t69-,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86-,87+,88+,90+/m1/s1 C90H141N2O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24052 InChIKey WUHDKSYDQDOTNO-VSBYEZPISA-I Marvin 26.1 7 2026-09-18 -CPD-24054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24054 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24054 InChIKey HFKRYYSKLDIQPY-QYCCWHLRSA-I Marvin 26.1 7 2026-09-18 -CPD-24055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24055 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24055 InChIKey JLGWYECIFZCYQR-YIWXFFRISA-I Marvin 26.1 7 2026-09-18 -CPD-24056 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-24056 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-24056 InChIKey YKPOWGRXGQIXHG-ZQFMUSCRSA-K Marvin 26.1 7 2026-09-18 -CPD-24057 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24057 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24057 InChIKey WEOMLABQFSVBKP-VXBFBJBMSA-K Marvin 26.1 7 2026-09-18 -CPD-24058 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24058 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)76(69(89)63(47-84)102-78)106-81-75(95)77(70(90)64(48-85)104-81)107-80-74(94)72(92)68(88)65(105-80)49-100-79-73(93)71(91)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24058 InChIKey KELKYVRCOVHNPE-DLQIKANUSA-K Marvin 26.1 7 2026-09-18 -CPD-24059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24059 InChI InChI=1S/C92H152N2O35P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-120-130(114,115)129-131(116,117)128-87-73(94-65(14)99)84(77(105)68(49-96)121-87)125-90-83(111)86(78(106)69(50-97)122-90)126-89-82(110)80(108)75(103)70(124-89)51-118-88-81(109)79(107)76(104)71(123-88)52-119-92(91(112)113)47-66(100)72(93-64(13)98)85(127-92)74(102)67(101)48-95/h25,27,29,31,33,35,37,39,41,43,45,66-90,95-97,100-111H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,93,98)(H,94,99)(H,112,113)(H,114,115)(H,116,117)/p-5/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86-,87+,88+,89-,90-,92+/m0/s1 C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24059 InChIKey AHFHHPRROMABJU-FLDUOTLOSA-I Marvin 26.1 7 2026-09-18 -CPD-24060 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@@H](COC(C)=O)OC(C)=O)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24060 InChI InChI=1S/C96H156N2O37P2/c1-55(2)27-17-28-56(3)29-18-30-57(4)31-19-32-58(5)33-20-34-59(6)35-21-36-60(7)37-22-38-61(8)39-23-40-62(9)41-24-42-63(10)43-25-44-64(11)45-26-46-65(12)47-48-125-136(118,119)135-137(120,121)134-91-77(98-67(14)102)88(80(108)71(50-99)127-91)131-94-87(115)90(81(109)72(51-100)128-94)132-93-86(114)84(112)78(106)73(130-93)53-123-92-85(113)83(111)79(107)75(129-92)54-124-96(95(116)117)49-70(105)76(97-66(13)101)89(133-96)82(110)74(126-69(16)104)52-122-68(15)103/h27,29,31,33,35,37,39,41,43,45,47,70-94,99-100,105-115H,17-26,28,30,32,34,36,38,40,42,44,46,48-54H2,1-16H3,(H,97,101)(H,98,102)(H,116,117)(H,118,119)(H,120,121)/p-5/b56-29+,57-31+,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85+,86+,87+,88+,89+,90-,91+,92+,93-,94-,96+/m0/s1 C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24060 InChIKey HNCSDQANAAQKSG-OBXOBBDYSA-I Marvin 26.1 7 2026-09-18 -CPD-24061 SMILE CC(=O)OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1N=C(C)[O-])(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O C41H63N2O31 -3 Marvin 26.1 7 2026-09-18 -CPD-24061 InChI InChI=1S/C41H66N2O31/c1-11(46)42-21-15(50)5-41(40(62)63,74-34(21)27(55)19(67-14(4)49)8-64-13(3)48)66-10-20-24(52)28(56)30(58)37(70-20)65-9-18-23(51)29(57)31(59)38(71-18)73-35-26(54)17(7-45)69-39(32(35)60)72-33-22(43-12(2)47)36(61)68-16(6-44)25(33)53/h15-39,44-45,50-61H,5-10H2,1-4H3,(H,42,46)(H,43,47)(H,62,63)/p-3/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,41+/m0/s1 C41H63N2O31 -3 Marvin 26.1 7 2026-09-18 -CPD-24061 InChIKey LSWBQLVGCDEFMU-PJXWSUCLSA-K Marvin 26.1 7 2026-09-18 -CPD-24062 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24062 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24062 InChIKey HFKRYYSKLDIQPY-ARONRXPDSA-I Marvin 26.1 7 2026-09-18 -CPD-24063 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24063 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24063 InChIKey JLGWYECIFZCYQR-ZAKRQNIISA-I Marvin 26.1 7 2026-09-18 -CPD-24064 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-24064 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-18 -CPD-24064 InChIKey YKPOWGRXGQIXHG-IPQGSARCSA-K Marvin 26.1 7 2026-09-18 -CPD-24065 SMILE COC1=C(C)C(=O)c2c(O)c(CC=C(C)C)c(O)cc2C1=O C17H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-24065 InChI InChI=1S/C17H18O5/c1-8(2)5-6-10-12(18)7-11-13(15(10)20)14(19)9(3)17(22-4)16(11)21/h5,7,18,20H,6H2,1-4H3 C17H18O5 0 Marvin 26.1 7 2026-09-18 -CPD-24065 InChIKey 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2026-09-18 -CPD-24216 InChIKey JDSNJMWYVRLIJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24217 SMILE CC(C)(O)CC1=CC=CC(=O)C1=O C10H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-24217 InChI InChI=1S/C10H12O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,13H,6H2,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-18 -CPD-24217 InChIKey SCTUTOLGKHEWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24218 SMILE CC(C)(O)Cc1cccc(O)c1O C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-24218 InChI InChI=1S/C10H14O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,11-13H,6H2,1-2H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-24218 InChIKey YQXXRXLETZYUKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24219 SMILE CC(C)(O)CC(=O)\C=C\C=C(/O)C([O-])=O C10H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24219 InChI InChI=1S/C10H14O5/c1-10(2,15)6-7(11)4-3-5-8(12)9(13)14/h3-5,12,15H,6H2,1-2H3,(H,13,14)/p-1/b4-3+,8-5- C10H13O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24219 InChIKey BHPBEAQJPLVXFJ-LHOHZTISSA-M Marvin 26.1 7 2026-09-18 -CPD-24224 SMILE 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InChI=1S/C77H147N2O19P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-68(85)94-63(51-44-37-30-22-18-20-26-33-40-47-59(4)5)55-67(84)79-71-75(97-69(86)54-62(82)50-43-36-29-24-27-34-41-48-60(6)7)73(88)64(56-80)95-76(71)93-57-65-72(87)74(89)70(77(96-65)98-99(90,91)92)78-66(83)53-61(81)49-42-35-28-21-17-19-25-32-39-46-58(2)3/h58-65,70-77,80-82,87-89H,8-57H2,1-7H3,(H,78,83)(H,79,84)(H2,90,91,92)/p-4/t61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-24227 InChIKey UADBSWOFGAVWDL-FSDYSABGSA-J Marvin 26.1 7 2026-09-18 -CPD-24228 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C78H145N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-24228 InChI InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/p-4/t62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-/m1/s1 C78H145N2O19P -4 Marvin 26.1 7 2026-09-18 -CPD-24228 InChIKey PLELIMGHEDFXFZ-NBRCXRRESA-J Marvin 26.1 7 2026-09-18 -CPD-24229 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD-24229 InChI InChI=1S/C77H148N2O23P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-62(83)53-68(87)99-74-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)77(102-104(93,94)95)98-65(72(74)89)56-96-76-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)75(73(64(55-80)97-76)101-103(90,91)92)100-69(88)54-63(84)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,90,91,92)(H2,93,94,95)/p-6/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD-24229 InChIKey VIBULAKLJHNXBZ-PLVJJFIRSA-H Marvin 26.1 7 2026-09-18 -CPD-24230 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H143N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-24230 InChI InChI=1S/C77H147N2O20P/c1-8-9-10-11-12-13-14-19-28-35-42-49-63(84)54-69(88)98-75-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)77(99-100(91,92)93)96-65(73(75)90)56-94-76-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)74(72(89)64(55-80)95-76)97-68(87)53-62(83)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89-90H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,91,92,93)/p-4/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-24230 InChIKey XIJHFSGUSBNSJB-PLVJJFIRSA-J Marvin 26.1 7 2026-09-18 -CPD-24231 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C39H73NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-24231 InChI InChI=1S/C39H76NO12P/c1-4-5-6-7-8-9-10-13-17-20-23-26-32(43)28-35(45)51-38-36(39(52-53(47,48)49)50-33(29-41)37(38)46)40-34(44)27-31(42)25-22-19-16-14-11-12-15-18-21-24-30(2)3/h30-33,36-39,41-43,46H,4-29H2,1-3H3,(H,40,44)(H2,47,48,49)/p-3/t31-,32-,33-,36-,37-,38-,39-/m1/s1 C39H73NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-24231 InChIKey OHHXDVYILVKDDY-ACUKQLQFSA-K Marvin 26.1 7 2026-09-18 -CPD-24232 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24232 InChI InChI=1S/C48H87N3O20P2/c1-4-5-6-7-8-9-10-13-17-20-23-26-35(54)30-40(57)69-45-41(49-39(56)29-34(53)25-22-19-16-14-11-12-15-18-21-24-33(2)3)47(68-36(31-52)43(45)59)70-73(64,65)71-72(62,63)66-32-37-42(58)44(60)46(67-37)51-28-27-38(55)50-48(51)61/h27-28,33-37,41-47,52-54,58-60H,4-26,29-32H2,1-3H3,(H,49,56)(H,62,63)(H,64,65)(H,50,55,61)/p-4/t34-,35-,36-,37-,41-,42-,43-,44-,45-,46-,47-/m1/s1 C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24232 InChIKey QYLBWGUBMIZVSU-HCPYRYFWSA-J Marvin 26.1 7 2026-09-18 -CPD-24233 SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24233 InChI InChI=1S/C47H85N3O20P2/c1-31(2)21-17-13-9-6-5-7-11-15-19-23-33(52)27-38(55)48-40-44(68-39(56)28-34(53)24-20-16-12-8-10-14-18-22-32(3)4)42(58)35(29-51)67-46(40)69-72(63,64)70-71(61,62)65-30-36-41(57)43(59)45(66-36)50-26-25-37(54)49-47(50)60/h25-26,31-36,40-46,51-53,57-59H,5-24,27-30H2,1-4H3,(H,48,55)(H,61,62)(H,63,64)(H,49,54,60)/p-4/t33-,34-,35-,36-,40-,41-,42-,43-,44-,45-,46-/m1/s1 C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24233 InChIKey PORSBSWRLPXJMQ-NJEGMZJXSA-J Marvin 26.1 7 2026-09-18 -CPD-24234 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24234 InChI InChI=1S/C30H53N3O18P2/c1-17(2)10-8-6-4-3-5-7-9-11-18(35)14-22(37)49-27-23(31)29(48-19(15-34)25(27)39)50-53(44,45)51-52(42,43)46-16-20-24(38)26(40)28(47-20)33-13-12-21(36)32-30(33)41/h12-13,17-20,23-29,34-35,38-40H,3-11,14-16,31H2,1-2H3,(H,42,43)(H,44,45)(H,32,36,41)/p-2/t18-,19-,20-,23-,24-,25-,26-,27-,28-,29-/m1/s1 C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24234 InChIKey DLJOIIGYPBXJGA-XOQMSRBUSA-L Marvin 26.1 7 2026-09-18 -CPD-24235 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24235 InChI InChI=1S/C32H55N3O19P2/c1-18(2)11-9-7-5-4-6-8-10-12-20(38)15-24(40)52-29-25(33-19(3)37)31(51-21(16-36)27(29)42)53-56(47,48)54-55(45,46)49-17-22-26(41)28(43)30(50-22)35-14-13-23(39)34-32(35)44/h13-14,18,20-22,25-31,36,38,41-43H,4-12,15-17H2,1-3H3,(H,33,37)(H,45,46)(H,47,48)(H,34,39,44)/p-4/t20-,21-,22-,25-,26-,27-,28-,29-,30-,31-/m1/s1 C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24235 InChIKey VQCUVZYHLNGDRZ-XXHQHALUSA-J Marvin 26.1 7 2026-09-18 -CPD-24236 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24236 InChI InChI=1S/C31H55N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(36)16-23(38)50-28-24(32)30(49-20(17-35)26(28)40)51-54(45,46)52-53(43,44)47-18-21-25(39)27(41)29(48-21)34-15-14-22(37)33-31(34)42/h14-15,19-21,24-30,35-36,39-41H,2-13,16-18,32H2,1H3,(H,43,44)(H,45,46)(H,33,37,42)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24236 InChIKey PHYSFJDYRJKPJZ-MPLCHSTDSA-L Marvin 26.1 7 2026-09-18 -CPD-24237 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24237 InChI InChI=1S/C33H57N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(39)17-25(41)53-30-26(34-20(2)38)32(52-22(18-37)28(30)43)54-57(48,49)55-56(46,47)50-19-23-27(42)29(44)31(51-23)36-16-15-24(40)35-33(36)45/h15-16,21-23,26-32,37,39,42-44H,3-14,17-19H2,1-2H3,(H,34,38)(H,46,47)(H,48,49)(H,35,40,45)/p-4/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24237 InChIKey SAIVNKVKFLJFKB-FVPKQKIBSA-J Marvin 26.1 7 2026-09-18 -CPD-24238 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-24238 InChI InChI=1S/C85H160N2O30P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-64(91)53-72(97)113-80-74(86-70(95)51-62(89)47-40-33-26-20-15-17-23-30-37-44-59(2)3)83(117-119(106,107)108)111-68(77(80)100)57-109-82-75(87-71(96)52-63(90)48-41-34-27-21-16-18-24-31-38-45-60(4)5)81(114-73(98)54-65(92)50-43-36-29-22-25-32-39-46-61(6)7)79(116-118(103,104)105)69(112-82)58-110-85(84(101)102)55-66(93)76(99)78(115-85)67(94)56-88/h59-69,74-83,88-94,99-100H,8-58H2,1-7H3,(H,86,95)(H,87,96)(H,101,102)(H2,103,104,105)(H2,106,107,108)/p-7/t62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,85-/m1/s1 C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-24238 InChIKey GQDQHEHPNREGHT-WRJFNAOWSA-G Marvin 26.1 7 2026-09-18 -CPD-24239 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-24239 InChI InChI=1S/C93H172N2O37P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-66(100)53-76(107)126-86-78(94-74(105)51-64(98)47-40-33-26-20-15-17-23-30-37-44-61(2)3)89(132-134(119,120)121)124-72(82(86)111)59-122-88-79(95-75(106)52-65(99)48-41-34-27-21-16-18-24-31-38-45-62(4)5)87(127-77(108)54-67(101)50-43-36-29-22-25-32-39-46-63(6)7)85(131-133(116,117)118)73(125-88)60-123-92(90(112)113)56-71(81(110)84(129-92)70(104)58-97)128-93(91(114)115)55-68(102)80(109)83(130-93)69(103)57-96/h61-73,78-89,96-104,109-111H,8-60H2,1-7H3,(H,94,105)(H,95,106)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-8/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD-24239 InChIKey HHYJWGKTFBJMHP-MBLMVFBHSA-F Marvin 26.1 7 2026-09-18 -CPD-24240 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-24240 InChI InChI=1S/C109H202N2O38P2/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)140-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(144-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(148-150(132,133)134)88(75-139-108(106(128)129)71-86(97(126)100(146-108)85(119)73-113)145-109(107(130)131)70-83(117)96(125)99(147-109)84(118)72-112)142-104(95)138-74-87-98(127)102(143-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(105(141-87)149-151(135,136)137)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-127H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,128,129)(H,130,131)(H2,132,133,134)(H2,135,136,137)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD-24240 InChIKey BAOLWSIZGLSZPF-BNUMJMAJSA-F Marvin 26.1 7 2026-09-18 -CPD-24241 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H165N2O33P -6 Marvin 26.1 7 2026-09-18 -CPD-24241 InChI InChI=1S/C93H171N2O33P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-76(105)121-67(51-44-37-30-22-18-20-26-33-40-47-63(4)5)55-75(104)95-79-87(124-77(106)54-66(99)50-43-36-29-24-27-34-41-48-64(6)7)83(110)73(61-120-92(90(112)113)57-71(82(109)86(126-92)70(102)59-97)125-93(91(114)115)56-68(100)80(107)85(127-93)69(101)58-96)122-88(79)119-60-72-81(108)84(111)78(89(123-72)128-129(116,117)118)94-74(103)53-65(98)49-42-35-28-21-17-19-25-32-39-46-62(2)3/h62-73,78-89,96-102,107-111H,8-61H2,1-7H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)/p-6/t65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H165N2O33P -6 Marvin 26.1 7 2026-09-18 -CPD-24241 InChIKey KGKBCUQPGWRFLF-SIETYASQSA-H Marvin 26.1 7 2026-09-18 -CPD-24242 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24242 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24242 InChIKey CBWALJHXHCJYTE-OAHLLOKOSA-M Marvin 26.1 7 2026-09-18 -CPD-24243 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H167N2O33P -6 Marvin 26.1 7 2026-09-18 -CPD-24243 InChI InChI=1S/C94H173N2O33P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)122-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-121-93(91(113)114)59-72(83(110)87(127-93)71(103)61-98)126-94(92(115)116)58-69(101)81(108)86(128-94)70(102)60-97)123-89(79)120-62-73-84(111)88(125-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(90(124-73)129-130(117,118)119)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-112H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,113,114)(H,115,116)(H2,117,118,119)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,93-,94-/m1/s1 C94H167N2O33P -6 Marvin 26.1 7 2026-09-18 -CPD-24243 InChIKey NJDKACIMLGQWOR-DBCDQXIUSA-H Marvin 26.1 7 2026-09-18 -CPD-24244 SMILE CC(C)CCCCCCCCC[C@@H](O)CC([O-])=O C15H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24244 InChI InChI=1S/C15H30O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13-14,16H,3-12H2,1-2H3,(H,17,18)/p-1/t14-/m1/s1 C15H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24244 InChIKey UZKJQTICSQQZOE-CQSZACIVSA-M Marvin 26.1 7 2026-09-18 -CPD-24245 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 -CPD-24245 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-94-102(141-92(123)67-80(115)63-55-47-39-33-36-44-52-60-78(7)8)99(128)88(75-137-108(106(129)130)71-86(97(126)101(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)100(145-109)84(118)72-112)139-104(94)136-74-87-98(127)103(142-93(124)68-81(116)62-54-46-38-29-23-20-18-16-14-12-10-2)95(105(140-87)146-147(133,134)135)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 -CPD-24245 InChIKey FUDMGIXIZFRMGJ-BNUMJMAJSA-H Marvin 26.1 7 2026-09-18 -CPD-24246 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-18 -CPD-24246 InChI InChI=1S/C146H272N5O73P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-108(165)205-93(64-56-48-40-31-26-28-35-43-51-59-88(5)6)73-107(164)151-113-132(215-110(167)72-92(159)63-55-47-39-33-36-44-52-60-89(7)8)130(222-225(185,186)187)105(213-137(113)198-83-102-118(172)131(214-109(166)71-91(158)62-54-46-38-29-23-20-18-16-14-12-10-2)112(138(210-102)224-226(188,189)190)150-106(163)70-90(157)61-53-45-37-30-25-27-34-42-50-58-87(3)4)84-199-145(143(181)182)75-98(219-146(144(183)184)74-95(160)114(168)127(220-146)96(161)76-152)129(128(221-145)97(162)77-153)223-229(195,196)202-82-94(81-197-136-111(149)121(175)115(169)99(78-154)207-136)206-140-124(178)133(117(171)101(80-156)209-140)217-141-126(180)135(120(174)104(211-141)86-204-228(193,194)201-69-67-148)218-142-125(179)134(216-139-123(177)122(176)116(170)100(79-155)208-139)119(173)103(212-142)85-203-227(191,192)200-68-66-147/h87-105,111-142,152-162,168-180H,9-86,147-149H2,1-8H3,(H,150,163)(H,151,164)(H,181,182)(H,183,184)(H,191,192)(H,193,194)(H,195,196)(H2,185,186,187)(H2,188,189,190)/p-8/t90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137-,138-,139-,140+,141-,142-,145-,146-/m1/s1 C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-18 -CPD-24246 InChIKey DMLUIURBHBYQJY-NPGJUSQMSA-F Marvin 26.1 7 2026-09-18 -CPD-24247 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-18 -CPD-24247 InChI InChI=1S/C152H281N5O75P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-110(172)212-94(64-56-48-40-31-26-28-35-43-51-59-89(5)6)73-109(171)157-114-135(222-111(173)71-92(165)63-55-47-39-33-36-44-52-60-90(7)8)122(181)105(218-142(114)205-84-104-121(180)136(223-112(174)72-93(166)62-54-46-38-29-23-20-18-16-14-12-10-2)115(143(219-104)232-233(195,196)197)156-108(170)70-91(164)61-53-45-37-30-25-27-34-42-50-58-88(3)4)85-206-151(149(191)192)75-99(228-152(150(193)194)74-96(167)116(175)132(229-152)97(168)76-158)134(133(230-151)98(169)77-159)231-236(202,203)209-83-95(82-204-141-113(155)125(184)117(176)100(78-160)214-141)213-145-128(187)137(119(178)102(80-162)216-145)225-146-129(188)138(120(179)103(81-163)217-146)226-147-131(190)140(124(183)107(220-147)87-211-235(200,201)208-69-67-154)227-148-130(189)139(224-144-127(186)126(185)118(177)101(79-161)215-144)123(182)106(221-148)86-210-234(198,199)207-68-66-153/h88-107,113-148,158-169,175-190H,9-87,153-155H2,1-8H3,(H,156,170)(H,157,171)(H,191,192)(H,193,194)(H,198,199)(H,200,201)(H,202,203)(H2,195,196,197)/p-6/t91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142-,143-,144-,145+,146-,147-,148-,151-,152-/m1/s1 C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-18 -CPD-24247 InChIKey IAMYGRKIAFNHTD-ODWDSWNVSA-H Marvin 26.1 7 2026-09-18 -CPD-24248 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-18 -CPD-24248 InChI InChI=1S/C176H321N5O95P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-118(200)248-98(64-56-48-40-31-26-28-35-43-51-59-93(5)6)73-117(199)181-122-151(262-119(201)71-96(193)63-55-47-39-33-36-44-52-60-94(7)8)134(213)113(258-162(122)241-88-112-133(212)152(263-120(202)72-97(194)62-54-46-38-29-23-20-18-16-14-12-10-2)123(163(259-112)276-277(231,232)233)180-116(198)70-95(192)61-53-45-37-30-25-27-34-42-50-58-92(3)4)89-242-175(173(227)228)75-103(272-176(174(229)230)74-100(195)124(203)148(273-176)101(196)76-182)150(149(274-175)102(197)77-183)275-280(238,239)245-87-99(86-240-161-121(179)137(216)125(204)104(78-184)250-161)249-165-140(219)153(127(206)106(80-186)252-165)265-167-145(224)158(132(211)111(85-191)254-167)269-171-147(226)160(136(215)115(260-171)91-247-279(236,237)244-69-67-178)271-172-146(225)159(135(214)114(261-172)90-246-278(234,235)243-68-66-177)270-170-144(223)157(131(210)110(84-190)257-170)268-169-143(222)156(130(209)109(83-189)256-169)267-168-142(221)155(129(208)108(82-188)255-168)266-166-141(220)154(128(207)107(81-187)253-166)264-164-139(218)138(217)126(205)105(79-185)251-164/h92-115,121-172,182-197,203-226H,9-91,177-179H2,1-8H3,(H,180,198)(H,181,199)(H,227,228)(H,229,230)(H,234,235)(H,236,237)(H,238,239)(H2,231,232,233)/p-6/t95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153+,154+,155+,156+,157+,158+,159+,160+,161+,162-,163-,164-,165+,166-,167-,168-,169-,170-,171-,172-,175-,176-/m1/s1 C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-18 -CPD-24248 InChIKey QFPFQGNJVSRQIG-KZKRGLLBSA-H Marvin 26.1 7 2026-09-18 -CPD-24249 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-18 -CPD-24249 InChI InChI=1S/C170H312N5O93P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-116(193)241-97(64-56-48-40-31-26-28-35-43-51-59-92(5)6)73-115(192)175-121-148(255-118(195)72-96(187)63-55-47-39-33-36-44-52-60-93(7)8)146(266-269(221,222)223)113(253-157(121)234-87-110-130(204)147(254-117(194)71-95(186)62-54-46-38-29-23-20-18-16-14-12-10-2)120(158(250-110)268-270(224,225)226)174-114(191)70-94(185)61-53-45-37-30-25-27-34-42-50-58-91(3)4)88-235-169(167(217)218)75-102(263-170(168(219)220)74-99(188)122(196)143(264-170)100(189)76-176)145(144(265-169)101(190)77-177)267-273(231,232)238-86-98(85-233-156-119(173)133(207)123(197)103(78-178)243-156)242-160-136(210)149(125(199)105(80-180)245-160)260-165-142(216)155(132(206)112(251-165)90-240-272(229,230)237-69-67-172)262-166-141(215)154(131(205)111(252-166)89-239-271(227,228)236-68-66-171)261-164-140(214)153(129(203)109(84-184)249-164)259-163-139(213)152(128(202)108(83-183)248-163)258-162-138(212)151(127(201)107(82-182)247-162)257-161-137(211)150(126(200)106(81-181)246-161)256-159-135(209)134(208)124(198)104(79-179)244-159/h91-113,119-166,176-190,196-216H,9-90,171-173H2,1-8H3,(H,174,191)(H,175,192)(H,217,218)(H,219,220)(H,227,228)(H,229,230)(H,231,232)(H2,221,222,223)(H2,224,225,226)/p-8/t94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160+,161-,162-,163-,164-,165-,166-,169-,170-/m1/s1 C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-18 -CPD-24249 InChIKey IZDVIFFPXDPLPX-FASOSLGDSA-F Marvin 26.1 7 2026-09-18 -CPD-24250 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](C)[C@@H](O[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO)[C@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O[C@@H]%16O[C@H](C)[C@@H](O[C@H]%17O[C@H](CO[C@H]%18O[C@H](CO)[C@H](O)[C@H](O[C@@H]%19O[C@H](CO)[C@H](O)[C@H](O[C@@H]%20O[C@H](C)[C@@H](O[C@H]%21O[C@H](CO[C@H]%22O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]%22O)[C@@H](O)[C@H](O)[C@H]%21O)[C@H](O)[C@@H]%20O)[C@H]%19O)[C@H]%18O)[C@@H](O)[C@H](O)[C@H]%17O)[C@H](O)[C@@H]%16O)[C@H]%15O)[C@H]%14O)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@@H]%12O)[C@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C242H425N5O150P5 -6 Marvin 26.1 7 2026-09-18 -CPD-24251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-18 -CPD-24251 InChI InChI=1S/C112H209N2O43P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-94(127)147-85(64-56-48-40-31-26-28-35-43-51-59-79(5)6)69-93(126)114-98-106(151-96(129)68-83(120)63-55-47-39-33-36-44-52-60-80(7)8)104(155-158(136,137)138)91(77-145-111(109(132)133)71-89(152-112(110(134)135)70-86(122)99(130)101(153-112)87(123)73-116)103(102(154-111)88(124)74-117)156-160(142,143)146-75-84(121)72-115)149-107(98)144-76-90-100(131)105(150-95(128)67-82(119)62-54-46-38-29-23-20-18-16-14-12-10-2)97(108(148-90)157-159(139,140)141)113-92(125)66-81(118)61-53-45-37-30-25-27-34-42-50-58-78(3)4/h78-91,97-108,115-124,130-131H,9-77H2,1-8H3,(H,113,125)(H,114,126)(H,132,133)(H,134,135)(H,142,143)(H2,136,137,138)(H2,139,140,141)/p-9/t81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-18 -CPD-24251 InChIKey LPCGKLJVQCDNGQ-CVXIDNDMSA-E Marvin 26.1 7 2026-09-18 -CPD-24252 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24252 InChI InChI=1S/C118H220N3O47P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-96(134)157-86(64-56-48-40-31-26-28-35-43-51-59-80(5)6)69-95(133)121-101-111(162-98(136)68-84(127)63-55-47-39-33-36-44-52-60-81(7)8)109(166-169(145,146)147)93(78-155-117(115(141)142)71-90(163-118(116(143)144)70-87(129)102(137)106(164-118)88(130)72-122)108(107(165-117)89(131)73-123)167-171(151,152)156-76-85(128)75-153-112-99(119)105(140)103(138)91(74-124)158-112)160-113(101)154-77-92-104(139)110(161-97(135)67-83(126)62-54-46-38-29-23-20-18-16-14-12-10-2)100(114(159-92)168-170(148,149)150)120-94(132)66-82(125)61-53-45-37-30-25-27-34-42-50-58-79(3)4/h79-93,99-114,122-131,137-140H,9-78,119H2,1-8H3,(H,120,132)(H,121,133)(H,141,142)(H,143,144)(H,151,152)(H2,145,146,147)(H2,148,149,150)/p-8/t82-,83-,84-,85+,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,117-,118-/m1/s1 C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24252 InChIKey MKXPCVSYWUOYIO-UQJBDPFNSA-F Marvin 26.1 7 2026-09-18 -CPD-24253 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24253 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11+,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24253 InChIKey CYKLRRKFBPBYEI-UTCVYIIUSA-L Marvin 26.1 7 2026-09-18 -CPD-24254 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24254 InChI InChI=1S/C142H260N3O67P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-104(161)193-89(64-56-48-40-31-26-28-35-43-51-59-84(5)6)69-103(160)145-109-128(203-106(163)68-88(155)63-55-47-39-33-36-44-52-60-85(7)8)126(210-213(181,182)183)101(201-133(109)190-81-100-116(170)127(202-105(162)67-87(154)62-54-46-38-29-23-20-18-16-14-12-10-2)108(134(200-100)212-214(184,185)186)144-102(159)66-86(153)61-53-45-37-30-25-27-34-42-50-58-83(3)4)82-191-141(139(177)178)71-94(207-142(140(179)180)70-91(156)110(164)123(208-142)92(157)72-146)125(124(209-141)93(158)73-147)211-215(187,188)192-80-90(79-189-132-107(143)117(171)111(165)95(74-148)195-132)194-136-120(174)129(113(167)97(76-150)197-136)205-138-122(176)131(115(169)99(78-152)199-138)206-137-121(175)130(114(168)98(77-151)198-137)204-135-119(173)118(172)112(166)96(75-149)196-135/h83-101,107-138,146-158,164-176H,9-82,143H2,1-8H3,(H,144,159)(H,145,160)(H,177,178)(H,179,180)(H,187,188)(H2,181,182,183)(H2,184,185,186)/p-8/t86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118+,119+,120+,121+,122+,123-,124-,125-,126-,127-,128-,129+,130+,131+,132+,133-,134-,135-,136+,137-,138-,141-,142-/m1/s1 C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24254 InChIKey HJHHAKADPAUJET-NGRQBDBXSA-F Marvin 26.1 7 2026-09-18 -CPD-24255 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24255 InChI InChI=1S/C124H230N3O52P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-98(140)166-86(64-56-48-40-31-26-28-35-43-51-59-81(5)6)69-97(139)127-103-116(173-100(142)68-85(134)63-55-47-39-33-36-44-52-60-82(7)8)114(177-180(154,155)156)95(171-118(103)163-78-94-107(146)115(172-99(141)67-84(133)62-54-46-38-29-23-20-18-16-14-12-10-2)102(119(170-94)179-181(157,158)159)126-96(138)66-83(132)61-53-45-37-30-25-27-34-42-50-58-80(3)4)79-164-123(121(150)151)71-91(174-124(122(152)153)70-88(135)104(143)111(175-124)89(136)72-128)113(112(176-123)90(137)73-129)178-182(160,161)165-77-87(167-120-110(149)109(148)106(145)93(75-131)169-120)76-162-117-101(125)108(147)105(144)92(74-130)168-117/h80-95,101-120,128-137,143-149H,9-79,125H2,1-8H3,(H,126,138)(H,127,139)(H,150,151)(H,152,153)(H,160,161)(H2,154,155,156)(H2,157,158,159)/p-8/t83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117+,118-,119-,120+,123-,124-/m1/s1 C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-18 -CPD-24255 InChIKey RAJCHCSOMXQUMS-SXUVVIGJSA-F Marvin 26.1 7 2026-09-18 -CPD-24256 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 -CPD-24256 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(142-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(146-147(133,134)135)88(75-137-108(106(129)130)71-86(97(126)100(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)99(145-109)84(118)72-112)140-105(95)136-74-87-98(127)102(141-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(104(128)139-87)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-18 -CPD-24256 InChIKey GQPZABVSDYRGFL-KVAFDUGESA-H Marvin 26.1 7 2026-09-18 -CPD-24257 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H168N2O30 -4 Marvin 26.1 7 2026-09-18 -CPD-24257 InChI InChI=1S/C94H172N2O30/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)120-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-119-93(91(114)115)59-72(83(110)87(125-93)71(103)61-98)124-94(92(116)117)58-69(101)81(108)86(126-94)70(102)60-97)122-90(79)118-62-73-84(111)88(123-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(89(113)121-73)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-113H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,114,115)(H,116,117)/p-4/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,93-,94-/m1/s1 C94H168N2O30 -4 Marvin 26.1 7 2026-09-18 -CPD-24257 InChIKey FJLPHGMSBCMNTE-NHJWEXJISA-J Marvin 26.1 7 2026-09-18 -CPD-24258 SMILE CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24258 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24258 InChIKey KMQGFEBCBYXSPZ-OABWHSJTSA-M Marvin 26.1 7 2026-09-18 -CPD-24260 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24260 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24260 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-18 -CPD-24261 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24261 InChI InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,18+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24261 InChIKey RUGFWIZERKDVHV-PNSDQPDTSA-M Marvin 26.1 7 2026-09-18 -CPD-24263 SMILE CCC(=O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24263 InChI InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24263 InChIKey CMOJNYRANQREGD-IJDHQMKWSA-M Marvin 26.1 7 2026-09-18 -CPD-24264 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(=O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24264 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24264 InChIKey LUPPRXHPUZNWES-BZRROHBCSA-M Marvin 26.1 7 2026-09-18 -CPD-24265 SMILE CC\C=C/CC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24265 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24265 InChIKey UKRCOMRGFCFHQM-VPHBCXEASA-M Marvin 26.1 7 2026-09-18 -CPD-24266 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24266 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24266 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-18 -CPD-24267 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24267 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24267 InChIKey CTWAHHIYDLSAPS-UHJGEWICSA-M Marvin 26.1 7 2026-09-18 -CPD-24268 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]1O C78H137N2O31P -6 Marvin 26.1 7 2026-09-18 -CPD-24268 InChI InChI=1S/C78H143N2O31P/c1-6-7-8-9-10-11-12-13-14-21-26-31-36-41-62(89)105-53(40-35-30-25-20-16-18-23-28-33-38-51(4)5)43-61(88)80-63-69(94)67(92)59(49-104-77(75(96)97)45-57(68(93)72(109-77)56(86)47-82)108-78(76(98)99)44-54(84)65(90)71(110-78)55(85)46-81)106-73(63)103-48-58-66(91)70(95)64(74(107-58)111-112(100,101)102)79-60(87)42-52(83)39-34-29-24-19-15-17-22-27-32-37-50(2)3/h50-59,63-74,81-86,90-95H,6-49H2,1-5H3,(H,79,87)(H,80,88)(H,96,97)(H,98,99)(H2,100,101,102)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m1/s1 C78H137N2O31P -6 Marvin 26.1 7 2026-09-18 -CPD-24268 InChIKey XGTSVSLSMKUYOZ-CGMHFIPRSA-H Marvin 26.1 7 2026-09-18 -CPD-24269 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H196N2O32 -4 Marvin 26.1 7 2026-09-18 -CPD-24269 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]7NC(C)=O)[C@H]6O)O[C@H]5C(C)O)[C@H]4O)O[C@H]3C(C)O)[C@H]2O)[C@H](O)[C@H]1O[*] C102H168NO39P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24309 SMILE CO[C@@H]1[C@@H](O)[C@@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)O[C@H]1C(C)O C109H181NO44P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24311 SMILE 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C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24428 InChI InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)16(27)15(10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/p-4/t9-,10+,11-,12+,14+,15+,16-,17+,19+/m0/s1 C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24428 InChIKey PSHLANAOTIBYPZ-LWGDBZCBSA-J Marvin 26.1 7 2026-09-18 -CPD-24429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C65H104NO13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24429 InChI InChI=1S/C65H107NO13P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-76-80(71,72)79-81(73,74)78-65-62(66-59(13)67)64(70)63(69)61(77-65)47-75-60(14)68/h25,27,29,31,33,35,37,39,41,43,45,61-65,69-70H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,66,67)(H,71,72)(H,73,74)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62-,63-,64-,65-/m1/s1 C65H104NO13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24429 InChIKey LJPQRUQXQNBKNF-HDACEGIYSA-K Marvin 26.1 7 2026-09-18 -CPD-24430 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C71H114NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24430 InChI InChI=1S/C71H117NO17P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(79,80)89-91(81,82)88-70-64(72-61(14)73)69(66(76)63(86-70)48-83-62(15)74)87-71-68(78)67(77)65(75)60(13)85-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75-78H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,73)(H,79,80)(H,81,82)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64+,65-,66+,67+,68+,69+,70+,71-/m0/s1 C71H114NO17P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24430 InChIKey AEPANDBCYBKJPN-LDWYZUIKSA-K Marvin 26.1 7 2026-09-18 -CPD-24431 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24431 InChI InChI=1S/C79H130N2O22P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(91,92)103-105(93,94)102-78-69(81-64(15)84)76(71(87)67(99-78)50-95-65(16)85)101-79-74(90)73(89)75(62(13)97-79)100-77-68(80-63(14)83)72(88)70(86)66(49-82)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,82,86-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,83)(H,81,84)(H,91,92)(H,93,94)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69+,70-,71+,72+,73-,74+,75-,76+,77-,78+,79-/m0/s1 C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24431 InChIKey WDUDWLQPEWARDQ-CSIFTYKCSA-J Marvin 26.1 7 2026-09-18 -CPD-24432 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24432 InChI InChI=1S/C89H147N3O27P2/c1-54(2)29-19-30-55(3)31-20-32-56(4)33-21-34-57(5)35-22-36-58(6)37-23-38-59(7)39-24-40-60(8)41-25-42-61(9)43-26-44-62(10)45-27-46-63(11)47-28-48-64(12)49-50-110-120(105,106)119-121(107,108)118-87-76(91-69(17)96)85(77(99)72(114-87)53-109-70(18)97)117-89-82(104)80(102)83(67(15)112-89)115-86-75(90-68(16)95)79(101)84(71(52-93)113-86)116-88-81(103)78(100)74(66(14)111-88)92-73(98)51-65(13)94/h29,31,33,35,37,39,41,43,45,47,49,65-67,71-72,74-89,93-94,99-104H,19-28,30,32,34,36,38,40,42,44,46,48,50-53H2,1-18H3,(H,90,95)(H,91,96)(H,92,98)(H,105,106)(H,107,108)/p-5/b55-31+,56-33+,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-/t65-,66+,67-,71+,72+,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84-,85+,86-,87+,88+,89-/m0/s1 C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24432 InChIKey CAJKWTCSGZCTNT-MOFYYNMLSA-I Marvin 26.1 7 2026-09-18 -CPD-24433 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C34H54N3O21 -3 Marvin 26.1 7 2026-09-18 -CPD-24433 InChI InChI=1S/C34H57N3O21/c1-10(39)7-18(43)37-19-11(2)52-33(26(48)23(19)45)57-29-16(8-38)55-32(20(24(29)46)35-13(4)40)56-28-12(3)53-34(27(49)25(28)47)58-30-21(36-14(5)41)31(50)54-17(22(30)44)9-51-15(6)42/h10-12,16-17,19-34,38-39,44-50H,7-9H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)/p-3/t10-,11+,12-,16+,17+,19+,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+,34-/m0/s1 C34H54N3O21 -3 Marvin 26.1 7 2026-09-18 -CPD-24433 InChIKey UOCGKDJSABONFK-NGJJJKCDSA-K Marvin 26.1 7 2026-09-18 -CPD-24434 SMILE C[C@H](O)CC(=O)N[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]8[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]8O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]9[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10NC(C)=O)[C@H](O)[C@@H]9O)O[C@@H]8CO)[C@@H]7NC(C)=O)[C@H](O)[C@@H]6O)O[C@@H]5CO)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O[*])[C@H]1O C157H254N9O67P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24435 SMILE C[C@H](O)CC([O-])=N C4H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24435 InChI InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/p-1/t3-/m0/s1 C4H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24435 InChIKey OOHIGOIEQKKEPK-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-24436 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)OC(O)[C@H](O)[C@H]1O C10H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-24436 InChI InChI=1S/C10H19NO6/c1-4(12)3-6(13)11-7-5(2)17-10(16)9(15)8(7)14/h4-5,7-10,12,14-16H,3H2,1-2H3,(H,11,13)/p-1/t4-,5+,7+,8-,9+,10?/m0/s1 C10H18NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-24436 InChIKey YEXVCUKUHWWKDH-MVWXXVHSSA-M Marvin 26.1 7 2026-09-18 -CPD-24437 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24437 InChI InChI=1S/C17H25N6O15P2/c1-5-7(20-4-24)10(26)12(28)16(35-5)37-40(32,33)38-39(30,31)34-2-6-9(25)11(27)15(36-6)23-3-19-8-13(23)21-17(18)22-14(8)29/h3-7,9-12,15-16,25-28H,2H2,1H3,(H5-,18,20,21,22,24,29,30,31,32,33)/q-1/p-3/t5-,6-,7-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-18 -CPD-24437 InChIKey PBDMNFQHNYWWLN-KFYKYABVSA-K Marvin 26.1 7 2026-09-18 -CPD-24438 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C63H102NO11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24438 InChI InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-3/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61-,62-,63-/m1/s1 C63H102NO11P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24438 InChIKey PTRCKQFHHUDBPZ-OIZHHVDHSA-K Marvin 26.1 7 2026-09-18 -CPD-24440 SMILE N[C@@H]1[C@@H]([NH3+])C(O)C[C@H](CO)[C@H]1O C7H17N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-24440 InChI InChI=1S/C7H16N2O3/c8-5-4(11)1-3(2-10)7(12)6(5)9/h3-7,10-12H,1-2,8-9H2/p+1/t3-,4?,5+,6-,7-/m1/s1 C7H17N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-24440 InChIKey XAQXKZNORJFKEJ-SYFPXZNOSA-O Marvin 26.1 7 2026-09-18 -CPD-24442 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24442 InChI InChI=1S/C17H28N4O16P2/c1-6(23)19-11-10(18)12(25)7(4-22)35-16(11)36-39(31,32)37-38(29,30)33-5-8-13(26)14(27)15(34-8)21-3-2-9(24)20-17(21)28/h2-3,7-8,10-16,22,25-27H,4-5,18H2,1H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/p-3/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24442 InChIKey QPTCOSNRFJXEED-CFRASDGPSA-K Marvin 26.1 7 2026-09-18 -CPD-24443 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24443 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7+/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24443 InChIKey KAJHPVUZWACAHM-VEIUFWFVSA-M Marvin 26.1 7 2026-09-18 -CPD-24444 SMILE C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24444 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7-/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24444 InChIKey KAJHPVUZWACAHM-ULQPCXBYSA-M Marvin 26.1 7 2026-09-18 -CPD-24445 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1[NH3+] C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24445 InChI InChI=1S/C16H25N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-8,10-11,14-15,23-25H,2-3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-1/t5-,6+,7+,8-,10-,11-,14-,15-/m1/s1 C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24445 InChIKey NOJSPWHOXMUJHK-CYCRINRGSA-M Marvin 26.1 7 2026-09-18 -CPD-24446 SMILE CC(=O)N[C@@H]1[C@@H](NC(=O)C[C@H](O)C[*])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O C21H31N4O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-24447 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24447 InChI InChI=1S/C29H50N4O18P2/c1-3-4-5-6-7-8-9-10-17(36)13-21(38)31-22-23(30-16(2)35)28(49-18(14-34)24(22)39)50-53(45,46)51-52(43,44)47-15-19-25(40)26(41)27(48-19)33-12-11-20(37)32-29(33)42/h11-12,17-19,22-28,34,36,39-41H,3-10,13-15H2,1-2H3,(H,30,35)(H,31,38)(H,43,44)(H,45,46)(H,32,37,42)/p-5/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD-24447 InChIKey AGYVEKOUTSGPCD-SSVOXRMNSA-I Marvin 26.1 7 2026-09-18 -CPD-24449 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C21H27N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-24449 InChI InChI=1S/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30) C21H27N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-24449 InChIKey MNVMFIYGHOFQEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24450 SMILE [O-]C(=O)C1CSC(=[NH2+])N1 C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-24450 InChI InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8) C4H6N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-24450 InChIKey VHPXSBIFWDAFMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24451 SMILE [O-]C(=[NH2+])N[C@@H](CS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-24451 InChI InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-24451 InChIKey APFSAMXTZRYBKF-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-24452 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]%12O[C@@H]%13CO[C@](C)(O[C@H]%13[C@H](O)[C@H]%12O)C([O-])=O)[C@H]%11O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C169H262O99P2 -6 Marvin 26.1 7 2026-09-18 -CPD-24452 InChI InChI=1S/C169H268O99P2/c1-17-69(2)28-18-29-70(3)30-19-31-71(4)32-20-33-72(5)34-21-35-73(6)36-22-37-74(7)38-23-39-75(8)40-24-41-76(9)42-25-43-77(10)44-26-45-78(11)46-27-47-79(12)58-237-269(223,224)268-270(225,226)267-165-136(218)147(108(190)85(55-173)241-165)260-156-125(207)115(197)138(87(57-175)243-156)255-158-127(209)117(199)140(94(250-158)65-228-81(14)177)257-159-128(210)118(200)141(95(251-159)66-234-151-122(204)112(194)103(185)89(245-151)62-233-153-132(214)145(106(188)83(53-171)239-153)264-164-135(217)149(110(192)92(248-164)60-230-101(183)51-49-99(180)181)262-161-130(212)120(202)143-97(253-161)68-236-169(16,266-143)167(221)222)258-162-133(215)146(107(189)84(54-172)240-162)259-155-124(206)114(196)137(86(56-174)242-155)254-157-126(208)116(198)139(93(249-157)64-227-80(13)176)256-154-123(205)113(195)104(186)90(246-154)63-231-150-121(203)111(193)102(184)88(244-150)61-232-152-131(213)144(105(187)82(52-170)238-152)263-163-134(216)148(109(191)91(247-163)59-229-100(182)50-48-98(178)179)261-160-129(211)119(201)142-96(252-160)67-235-168(15,265-142)166(219)220/h17,29,31,33,35,37,39,41,43,45,47,82-97,102-165,170-175,184-218H,18-28,30,32,34,36,38,40,42,44,46,48-68H2,1-16H3,(H,178,179)(H,180,181)(H,219,220)(H,221,222)(H,223,224)(H,225,226)/p-6/b69-17-,70-29-,71-31-,72-33-,73-35-,74-37-,75-39-,76-41-,77-43+,78-45+,79-47+/t82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107+,108+,109-,110-,111+,112+,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165-,168-,169-/m1/s1 C169H262O99P2 -6 Marvin 26.1 7 2026-09-18 -CPD-24452 InChIKey LNLAHTYYKFYZIR-ZKEJOYOQSA-H Marvin 26.1 7 2026-09-18 -CPD-24453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24453 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(72(98)66(49-92)110-83)115-87-82(80(73(99)67(50-93)114-87)116-84-77(103)74(100)69(95)63(46-89)111-84)118-86-81(76(102)71(97)65(48-91)113-86)117-85-78(104)75(101)70(96)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82+,83-,84-,85-,86-,87+/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD-24453 InChIKey CQOMGMWRRYYIHK-QBSSMFSSSA-K Marvin 26.1 7 2026-09-18 -CPD-24454 SMILE [O-]C(=O)C1=C(\C(=C\c2ccccc2)C(=O)O1)c1ccccc1 C18H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24454 InChI InChI=1S/C18H12O4/c19-17(20)16-15(13-9-5-2-6-10-13)14(18(21)22-16)11-12-7-3-1-4-8-12/h1-11H,(H,19,20)/p-1/b14-11- C18H11O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24454 InChIKey HXJRAGITJNXHBB-KAMYIIQDSA-M Marvin 26.1 7 2026-09-18 -CPD-24455 SMILE OC(C1C(=O)OC([O-])=C1c1ccccc1)c1ccccc1 C17H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24455 InChI InChI=1S/C17H14O4/c18-15(12-9-5-2-6-10-12)14-13(16(19)21-17(14)20)11-7-3-1-4-8-11/h1-10,14-15,18-19H/p-1 C17H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24455 InChIKey QOYGPQXWVJNFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-24456 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-18 -CPD-24456 InChI InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-6/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-18 -CPD-24456 InChIKey QZUKXTYVYRNLDR-VVSJFISNSA-H Marvin 26.1 7 2026-09-18 -CPD-24457 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-18 -CPD-24457 InChI InChI=1S/C33H44N7O19P/c1-13(17-10-35-28-24(37-17)30(51)40-33(34)39-28)36-15-4-2-14(3-5-15)8-18(41)25(47)19(42)11-56-32-27(49)26(48)21(58-32)12-57-60(54,55)59-20(6-7-22(43)44)29(50)38-16(31(52)53)9-23(45)46/h2-5,10,13,16,18-21,25-27,32,36,41-42,47-49H,6-9,11-12H2,1H3,(H,38,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H3,34,35,39,40,51)/p-4/t13-,16+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-18 -CPD-24457 InChIKey AGWYURZXJWVSJF-RXVRRASSSA-J Marvin 26.1 7 2026-09-18 -CPD-24458 SMILE C[C@@H](Nc1cc(O)c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-18 -CPD-24458 InChI InChI=1S/C33H44N7O21P/c1-11(15-8-35-28-24(37-15)30(53)40-33(34)39-28)36-13-6-16(41)12(4-17(13)42)5-18(43)25(49)19(44)9-58-32-27(51)26(50)21(60-32)10-59-62(56,57)61-20(2-3-22(45)46)29(52)38-14(31(54)55)7-23(47)48/h4,6,8,11,14,18-21,25-27,32,36,41-44,49-51H,2-3,5,7,9-10H2,1H3,(H,38,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,34,35,39,40,53)/p-4/t11-,14+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-18 -CPD-24458 InChIKey UMVGGCOKTGKNSK-ZXDIVIMJSA-J Marvin 26.1 7 2026-09-18 -CPD-24459 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=N)Nc2nc1C C33H46N7O14 -1 Marvin 26.1 7 2026-09-18 -CPD-24459 InChI InChI=1S/C33H47N7O14/c1-12(21-13(2)36-29-23(38-21)30(50)40-33(34)39-29)35-16-6-4-15(5-7-16)8-17(43)24(45)18(44)10-51-32-28(49)26(47)20(54-32)11-52-31-22(37-14(3)42)27(48)25(46)19(9-41)53-31/h4-7,12,17-20,22,24-28,31-32,35,41,43-49H,8-11H2,1-3H3,(H,37,42)(H3,34,36,39,40,50)/p-1/t12-,17+,18-,19-,20-,22-,24+,25-,26-,27-,28-,31-,32+/m1/s1 C33H46N7O14 -1 Marvin 26.1 7 2026-09-18 -CPD-24459 InChIKey UKNJCKORNLASNY-FVYQUDHMSA-M Marvin 26.1 7 2026-09-18 -CPD-24460 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C41H59N8O19 -1 Marvin 26.1 7 2026-09-18 -CPD-24460 InChI 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InChI=1S/C49H73N9O24/c1-16(29-17(2)52-43-33(56-29)44(74)58-49(50)57-43)51-22-8-6-21(7-9-22)10-23(65)34(67)24(66)14-75-48-40(73)36(69)28(80-48)15-76-45-31(54-19(4)63)38(71)41(26(12-60)78-45)82-47-32(55-20(5)64)39(72)42(27(13-61)79-47)81-46-30(53-18(3)62)37(70)35(68)25(11-59)77-46/h6-9,16,23-28,30-32,34-42,45-48,51,59-61,65-73H,10-15H2,1-5H3,(H,53,62)(H,54,63)(H,55,64)(H3,50,52,57,58,74)/p-2/t16-,23+,24-,25-,26-,27-,28-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,45-,46+,47+,48+/m1/s1 C49H71N9O24 -2 Marvin 26.1 7 2026-09-18 -CPD-24461 InChIKey WCQOCWDFNCYXBK-WEFYIXOCSA-L Marvin 26.1 7 2026-09-18 -CPD-24462 SMILE Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl6 0 Marvin 26.1 7 2026-09-18 -CPD-24462 InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C6Cl6 0 Marvin 26.1 7 2026-09-18 -CPD-24462 InChIKey CKAPSXZOOQJIBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24463 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(N(OO)c2cc1C)C(=O)NC([O-])=[NH+]3 C17H21N4O11P -2 Marvin 26.1 7 2026-09-18 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CC([O-])=N[C@@H]1[C@@H](O)CC(OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-18 -CPD-24469 InChI InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-18 -CPD-24469 InChIKey TYALNJQZQRNQNQ-SKHIEIRWSA-L Marvin 26.1 7 2026-09-18 -CPD-24470 SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-18 -CPD-24470 InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-18 -CPD-24470 InChIKey CILYIEBUXJIHCO-BNUYLMRTSA-L Marvin 26.1 7 2026-09-18 -CPD-24471 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-24471 InChI InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-24471 InChIKey HLZVPWRVYKJCMY-ZHLLBWASSA-N Marvin 26.1 7 2026-09-18 -CPD-24472 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-24472 InChI InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-24472 InChIKey SASUFNRGCZMRFD-JCUIILOWSA-N Marvin 26.1 7 2026-09-18 -CPD-24473 SMILE C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-24473 InChI InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O6 0 Marvin 26.1 7 2026-09-18 -CPD-24473 InChIKey FAZIYUIDUNHZRG-QUSHIGSFSA-N Marvin 26.1 7 2026-09-18 -CPD-24474 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-24474 InChI InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-24474 InChIKey XOKCBESGXYESDY-OCTQHUKHSA-N Marvin 26.1 7 2026-09-18 -CPD-24475 SMILE C[C@H]([C@H]1CC(C)=C(COC(C)=O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C30H40O8 0 Marvin 26.1 7 2026-09-18 -CPD-24475 InChI InChI=1S/C30H40O8/c1-15-13-21(37-26(33)18(15)14-36-17(3)31)16(2)29(34)12-9-19-23-20(8-11-27(19,29)4)28(5)22(32)7-6-10-30(28,35)25-24(23)38-25/h6-7,16,19-21,23-25,34-35H,8-14H2,1-5H3/t16-,19+,20?,21-,23+,24+,25+,27+,28+,29+,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-18 -CPD-24475 InChIKey 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InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 C34H48O11 0 Marvin 26.1 7 2026-09-18 -CPD-24477 InChIKey WKCJIGSUKSPCKI-WNXUODGFSA-N Marvin 26.1 7 2026-09-18 -CPD-24478 SMILE C[C@H]([C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C34H48O12 0 Marvin 26.1 7 2026-09-18 -CPD-24478 InChI InChI=1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1 C34H48O12 0 Marvin 26.1 7 2026-09-18 -CPD-24478 InChIKey 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InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14-/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24584 InChIKey RXLAEFPIBOZBTL-QWRQCHMKSA-M Marvin 26.1 7 2026-09-18 -CPD-24585 SMILE CCCCC\C=C/C\C=C/C\C=C/[C@@H](O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24585 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14-/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24585 InChIKey RXLAEFPIBOZBTL-QIGPZJCFSA-M Marvin 26.1 7 2026-09-18 -CPD-24586 SMILE CCCCC\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24586 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24586 InChIKey NLUNAYAEIJYXRB-GTYUHVKWSA-M Marvin 26.1 7 2026-09-18 -CPD-24587 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24587 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24587 InChIKey NLUNAYAEIJYXRB-VYOQERLCSA-M Marvin 26.1 7 2026-09-18 -CPD-24588 SMILE CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24588 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+/t19-/m0/s1 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CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24592 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24592 InChIKey FTAGQROYQYQRHF-CBVHGRPESA-M Marvin 26.1 7 2026-09-18 -CPD-24593 SMILE CC\C=C/C\C=C/C\C=C/C=C/[C@H](O)C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24593 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24593 InChIKey WLOUCHKFBGGNEB-CLXNAOOQSA-M Marvin 26.1 7 2026-09-18 -CPD-24594 SMILE CC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24594 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24594 InChIKey WLOUCHKFBGGNEB-CHGUASJCSA-M Marvin 26.1 7 2026-09-18 -CPD-24595 SMILE CC\C=C/C\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24595 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24595 InChIKey OXOPDAZWPWFJEW-FPRWAWDYSA-M Marvin 26.1 7 2026-09-18 -CPD-24596 SMILE CC\C=C/C\C=C/C\C=C/C[C@@H](O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24596 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24596 InChIKey OXOPDAZWPWFJEW-JSCBEQPESA-M Marvin 26.1 7 2026-09-18 -CPD-24597 SMILE CC\C=C/C\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24597 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24597 InChIKey IDEHSDHMEMMYIR-DJWFCICMSA-M Marvin 26.1 7 2026-09-18 -CPD-24598 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24598 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24598 InChIKey IDEHSDHMEMMYIR-HODZVVMCSA-M Marvin 26.1 7 2026-09-18 -CPD-24599 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24599 InChI InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24599 InChIKey MCRJLMXYVFDXLS-UOLHMMFFSA-M Marvin 26.1 7 2026-09-18 -CPD-246 SMILE [O-]C(=O)\C=C/CC(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-246 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-246 InChIKey OOEDHTCVMHDXRH-IWQZZHSRSA-L Marvin 26.1 7 2026-09-18 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InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24602 InChIKey WLKCSMCLEKGITB-DBVSHIMFSA-M Marvin 26.1 7 2026-09-18 -CPD-24603 SMILE CC[C@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24603 InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m0/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24603 InChIKey LRWYBGFSVUBWMO-OKIFYYRFSA-M Marvin 26.1 7 2026-09-18 -CPD-24605 SMILE CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24605 InChI InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24605 InChIKey ZNEBXONKCYFJAF-MBRSJONVSA-M Marvin 26.1 7 2026-09-18 -CPD-24606 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24606 InChI InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24606 InChIKey ZNEBXONKCYFJAF-OUKOMXQNSA-M Marvin 26.1 7 2026-09-18 -CPD-2461 SMILE CC(CC([O-])=O)C([O-])=O C5H6O4 -2 Marvin 26.1 7 2026-09-18 -CPD-2461 InChI InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O4 -2 Marvin 26.1 7 2026-09-18 -CPD-2461 InChIKey WXUAQHNMJWJLTG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-24610 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24610 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24610 InChIKey UVZBUUTTYHTDRR-NSEFZGNTSA-M Marvin 26.1 7 2026-09-18 -CPD-24611 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@H](O)[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24611 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19(22)16-14-17-20(23)24/h6-7,9-13,15,18-19,21-22H,2-5,8,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24611 InChIKey UVZBUUTTYHTDRR-WAQVJNLQSA-M Marvin 26.1 7 2026-09-18 -CPD-24612 SMILE CCCCC[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24612 InChI InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24612 InChIKey RFCYXKNVYQOCTM-PEPUZGFWSA-M Marvin 26.1 7 2026-09-18 -CPD-24613 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24613 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24613 InChIKey GVBURXXHWSCJSI-ZZHGHEOFSA-M Marvin 26.1 7 2026-09-18 -CPD-24614 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24614 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24614 InChIKey UXGXCGPWGSUMNI-YLMOWEDUSA-M Marvin 26.1 7 2026-09-18 -CPD-24615 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24615 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24615 InChIKey UXGXCGPWGSUMNI-BVHTXILBSA-M Marvin 26.1 7 2026-09-18 -CPD-24616 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24616 InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24616 InChIKey NNPWRKSGORGTIM-HCCKYKKOSA-M Marvin 26.1 7 2026-09-18 -CPD-24619 SMILE CCCCC\C=C/C\C=C/[C@H](CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24619 InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24619 InChIKey RGJSGXNKRWWCOQ-VEPOBDBYSA-M Marvin 26.1 7 2026-09-18 -CPD-2462 SMILE [O-]C(=O)C(C([O-])=O)c1ccccc1 C9H6O4 -2 Marvin 26.1 7 2026-09-18 -CPD-2462 InChI InChI=1S/C9H8O4/c10-8(11)7(9(12)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)(H,12,13)/p-2 C9H6O4 -2 Marvin 26.1 7 2026-09-18 -CPD-2462 InChIKey WWYDYZMNFQIYPT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-24621 SMILE CCCCC\C=C/[C@@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24621 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24621 InChIKey PLWDMWAXENHPLY-LILDEJAOSA-M Marvin 26.1 7 2026-09-18 -CPD-24622 SMILE CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24622 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24622 InChIKey NPDSHTNEKLQQIJ-UINYOVNOSA-M Marvin 26.1 7 2026-09-18 -CPD-24623 SMILE CCCCC\C=C/C=C/[C@H](O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24623 InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24623 InChIKey NPDSHTNEKLQQIJ-WXUVIADPSA-M Marvin 26.1 7 2026-09-18 -CPD-24624 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24624 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24624 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-18 -CPD-24625 SMILE CCCCC[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24625 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24625 InChIKey HNICUWMFWZBIFP-IRQZEAMPSA-M Marvin 26.1 7 2026-09-18 -CPD-24626 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24626 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24626 InChIKey JHXAZBBVQSRKJR-BSZOFBHHSA-M Marvin 26.1 7 2026-09-18 -CPD-24627 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24627 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24627 InChIKey MEASLHGILYBXFO-XTDASVJISA-M Marvin 26.1 7 2026-09-18 -CPD-24628 SMILE CCCCC\C=C/C\C=C/CC(=O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24628 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24628 InChIKey STWROVCBKOAVDG-OIZRIKEUSA-M Marvin 26.1 7 2026-09-18 -CPD-24629 SMILE CCCCC\C=C/C=C/C(=O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24629 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24629 InChIKey SFIBXKABWRNYKQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-18 -CPD-24630 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24630 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24630 InChIKey VNYSSYRCGWBHLG-CBBLYLIKSA-M Marvin 26.1 7 2026-09-18 -CPD-24631 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24631 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24631 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-18 -CPD-24632 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24632 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24632 InChIKey VNYSSYRCGWBHLG-CTOJTRLNSA-M Marvin 26.1 7 2026-09-18 -CPD-24633 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24633 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24633 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-18 -CPD-24634 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24634 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24634 InChIKey DZUXGQBLFALXCR-CDIPTNKSSA-M Marvin 26.1 7 2026-09-18 -CPD-24635 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24635 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24635 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-18 -CPD-24636 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24636 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24636 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-18 -CPD-24637 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24637 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24637 InChIKey XQXUYZDBZCLAQO-UNKHNRNISA-M Marvin 26.1 7 2026-09-18 -CPD-24641 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24641 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+/t19-/m1/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24641 InChIKey SKIQVURLERJJCK-RDCCVJQZSA-M Marvin 26.1 7 2026-09-18 -CPD-24642 SMILE CCCCCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24642 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/p-1/b10-9-,13-12-,16-14+/t19-/m1/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24642 InChIKey LSADDRSUZRRBAN-FDSUASFTSA-M Marvin 26.1 7 2026-09-18 -CPD-24643 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24643 InChI InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/p-1/b11-8-,13-10-,17-14+/t19-/m0/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24643 InChIKey YYIXZLMPKIFFGQ-ONNNWOQGSA-M Marvin 26.1 7 2026-09-18 -CPD-24644 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24644 InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,11-9-,17-14+/t19-/m0/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24644 InChIKey IUKXMNDGTWTNTP-OAHXIXLCSA-M Marvin 26.1 7 2026-09-18 -CPD-24645 SMILE OCCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24645 InChI InChI=1S/C20H34O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6,10,12,21H,2,5,7-9,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24645 InChIKey LPMWIQNZVQKTBR-DYRGNDFMSA-M Marvin 26.1 7 2026-09-18 -CPD-24646 SMILE CCCCC\C=C/C=C/C(=O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24646 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24646 InChIKey LUZSWWYKKLTDHU-ZJHFMPGASA-M Marvin 26.1 7 2026-09-18 -CPD-24647 SMILE CCCCCC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24647 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24647 InChIKey VKTIONYPMSCHQI-XAGFEHLVSA-M Marvin 26.1 7 2026-09-18 -CPD-24648 SMILE CCCCCC(=O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24648 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+,19+/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24648 InChIKey VKTIONYPMSCHQI-KGILNJEGSA-M Marvin 26.1 7 2026-09-18 -CPD-24649 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24649 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24649 InChIKey XEYBRNLFEZDVAW-YUOXZBOXSA-M Marvin 26.1 7 2026-09-18 -CPD-24650 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24650 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24650 InChIKey XEYBRNLFEZDVAW-CLQOMRTCSA-M Marvin 26.1 7 2026-09-18 -CPD-24653 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24653 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24653 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 -CPD-24654 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24654 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24654 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -CPD-24655 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24655 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24655 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -CPD-24656 SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24656 InChI InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24656 InChIKey FFXKPSNQCPNORO-MBYQGORISA-M Marvin 26.1 7 2026-09-18 -CPD-24657 SMILE CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24657 InChI InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24657 InChIKey YXQCSWUATWXVGK-ZYADFMMDSA-M Marvin 26.1 7 2026-09-18 -CPD-24658 SMILE CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24658 InChI InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24658 InChIKey LINXWSBRRJSWHL-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -CPD-24661 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24661 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14-,15+,16-,17+/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24661 InChIKey GVJFOESPWJTGPE-ZUSRYECPSA-M Marvin 26.1 7 2026-09-18 -CPD-24662 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-24662 InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-2/b7-6-,10-9-,13-12-,16-15- C22H33NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-24662 InChIKey YLEARPUNMCCKMP-DOFZRALJSA-L Marvin 26.1 7 2026-09-18 -CPD-24663 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24663 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24663 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 -CPD-24664 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24664 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24664 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-18 -CPD-24665 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](C(C)C)C([O-])=O C25H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24665 InChI InChI=1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h8-9,11-12,14-15,17-18,22,24H,4-7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C25H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24665 InChIKey POHUGXZHPJSWDJ-FBDUAZINSA-M Marvin 26.1 7 2026-09-18 -CPD-24666 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-24666 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-24666 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-18 -CPD-24667 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N1CCC[C@H]1C([O-])=O C25H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24667 InChI InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C25H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24667 InChIKey KXOCXVGPQMPJFO-PYLLGFJESA-M Marvin 26.1 7 2026-09-18 -CPD-24668 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24668 InChI InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24668 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-18 -CPD-24669 SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24669 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24669 InChIKey OAZUCYZBXHOCES-UQZHZJRSSA-M Marvin 26.1 7 2026-09-18 -CPD-24670 SMILE C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24670 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/p-1/b4-2-,12-11+/t14-,15+,16-,17-,19-/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24670 InChIKey WTJYDBMHYPQFNJ-ZUVVJKHESA-M Marvin 26.1 7 2026-09-18 -CPD-24671 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24671 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24671 InChIKey PXGPLTODNUVGFL-JZFBHDEDSA-M Marvin 26.1 7 2026-09-18 -CPD-24672 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24672 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17+,18+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24672 InChIKey LOLJEILMPWPILA-WZDCOHRSSA-M Marvin 26.1 7 2026-09-18 -CPD-24673 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24673 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/p-1/t15-,16+,17+,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24673 InChIKey DPOINJQWXDTOSF-DODZYUBVSA-M Marvin 26.1 7 2026-09-18 -CPD-24674 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24674 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24674 InChIKey PPMOWWAALQWWLJ-NUKMUHRASA-M Marvin 26.1 7 2026-09-18 -CPD-24675 SMILE CCCCCC1OC1\C=C\C(=O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24675 InChI InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/p-1/b14-13+ C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24675 InChIKey RCMABBHQYMBYKV-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 -CPD-24676 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24676 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24676 InChIKey NTAYABHEVAQSJS-CDIPTNKSSA-M Marvin 26.1 7 2026-09-18 -CPD-24677 SMILE CC\C=C/C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24677 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h3-4,6-11,14-15,18-19,21-22H,2,5,12-13,16-17H2,1H3,(H,23,24)/p-1/b4-3-,8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24677 InChIKey BISQPGCQOHLHQK-HDNPQISLSA-M Marvin 26.1 7 2026-09-18 -CPD-24678 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24678 InChI InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,11-9-,15-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24678 InChIKey YKIUQPPQZSVUED-OBYDOTQASA-M Marvin 26.1 7 2026-09-18 -CPD-24679 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24679 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-6-4-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h4-8,10-12,14-15,18-19,21-22H,2-3,9,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-8-,14-10+,15-11+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24679 InChIKey XFYXZNAYFJZWSH-WHXLDRDUSA-M Marvin 26.1 7 2026-09-18 -CPD-24680 SMILE CCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24680 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-8-9-12-16-19(22)15-11-6-4-3-5-7-13-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/p-1/b5-3-,9-8-,11-6-,14-10+,16-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24680 InChIKey RWHZIKMTLJOOEH-UGKOSZQGSA-M Marvin 26.1 7 2026-09-18 -CPD-24681 SMILE CCC(O)\C=C\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24681 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-12-16-19(22)15-10-7-5-3-4-6-8-13-17-20(23)24/h4-7,9-12,14-15,18-19,21-22H,2-3,8,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-9-,14-11+,15-10+ C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24681 InChIKey HIFJAIFWUBZVMA-CJNYYIDWSA-M Marvin 26.1 7 2026-09-18 -CPD-24682 SMILE CCCCCC(O)\C=C\C(O)C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24682 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24682 InChIKey NTVFQBIHLSPEGQ-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 -CPD-24683 SMILE CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24683 InChI InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24683 InChIKey MDIUMSLCYIJBQC-BUHFOSPRSA-M Marvin 26.1 7 2026-09-18 -CPD-24684 SMILE CCCCC[C@H](O)\C=C\[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24684 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+/t15-,16-,17-/m0/s1 C18H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24684 InChIKey NTVFQBIHLSPEGQ-MVFSOIOZSA-M Marvin 26.1 7 2026-09-18 -CPD-24685 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24685 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24685 InChIKey KJYIVXDPWBUJBQ-UHHGALCXSA-M Marvin 26.1 7 2026-09-18 -CPD-24686 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)C(=O)[CH-]C1=O C20H30O5 -2 Marvin 26.1 7 2026-09-18 -CPD-24686 InChI InChI=1S/C20H31O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-17,21H,2-11H2,1H3,(H,24,25)/q-1/p-1/b13-12+/t15-,16+,17+/m0/s1 C20H30O5 -2 Marvin 26.1 7 2026-09-18 -CPD-24686 InChIKey MZDCERSWUCKSBF-IYCNHOCDSA-M Marvin 26.1 7 2026-09-18 -CPD-24687 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24687 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-19,22-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,18+,19-/m1/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24687 InChIKey QPXXPLNAYDQELM-QNXXGYPUSA-M Marvin 26.1 7 2026-09-18 -CPD-24688 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24688 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24688 InChIKey OHYKIJBTVXMLKX-MPQBXPHNSA-M Marvin 26.1 7 2026-09-18 -CPD-24689 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24689 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25-20)18-19-22(23)24/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H31O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24689 InChIKey AOGOYVLLUIASTK-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -CPD-24690 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24690 InChI InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24690 InChIKey ROUDCKODIMKLNO-CTBSXBMHSA-M Marvin 26.1 7 2026-09-18 -CPD-24691 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24691 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24691 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-18 -CPD-24692 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24692 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24692 InChIKey CRDZYJSQHCXHEG-XLBFCUQGSA-M Marvin 26.1 7 2026-09-18 -CPD-24693 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24693 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24693 InChIKey ALWYOLKNLLFCAY-GYROAIJESA-M Marvin 26.1 7 2026-09-18 -CPD-24694 SMILE OCC\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24694 InChI InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24694 InChIKey OIAXNIJCPGIEPH-LSBIKEGXSA-M Marvin 26.1 7 2026-09-18 -CPD-24695 SMILE C[C@@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24695 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24695 InChIKey FRJZMMUVPROLHN-PXDZPDTHSA-M Marvin 26.1 7 2026-09-18 -CPD-24696 SMILE C[C@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24696 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24696 InChIKey FRJZMMUVPROLHN-XEGNPPHTSA-M Marvin 26.1 7 2026-09-18 -CPD-24697 SMILE OCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24697 InChI InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24697 InChIKey OIAXNIJCPGIEPH-KBAXPYDNSA-M Marvin 26.1 7 2026-09-18 -CPD-24698 SMILE C[C@@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24698 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24698 InChIKey FRJZMMUVPROLHN-KZPAZRNKSA-M Marvin 26.1 7 2026-09-18 -CPD-24699 SMILE C[C@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24699 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24699 InChIKey FRJZMMUVPROLHN-PPFGPZQYSA-M Marvin 26.1 7 2026-09-18 -CPD-247 SMILE O\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-247 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4+ C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-247 InChIKey QTJJMXJJLLAWNP-PMRVSPHWSA-L Marvin 26.1 7 2026-09-18 -CPD-24700 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24700 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/p-1/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24700 InChIKey HLHYXXBCQOUTGK-FHCQLJOMSA-M Marvin 26.1 7 2026-09-18 -CPD-24701 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24701 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-10-15-20(23)16-11-7-8-12-17-21(24)18-13-9-14-19-22(25)26/h3-4,6-13,16-17,20-21,23-24H,2,5,14-15,18-19H2,1H3,(H,25,26)/p-1/b4-3-,8-7+,10-6-,13-9-,16-11-,17-12+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24701 InChIKey HLHYXXBCQOUTGK-NVFVPEJPSA-M Marvin 26.1 7 2026-09-18 -CPD-24702 SMILE CC\C=C/C[C@@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24702 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24702 InChIKey CRDZYJSQHCXHEG-HBMALMRFSA-M Marvin 26.1 7 2026-09-18 -CPD-24703 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24703 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24703 InChIKey CRDZYJSQHCXHEG-SFVBTVKNSA-M Marvin 26.1 7 2026-09-18 -CPD-24704 SMILE CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24704 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24704 InChIKey VSRXYLYXIXYEST-KZTWKYQFSA-M Marvin 26.1 7 2026-09-18 -CPD-24705 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-24705 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-24705 InChIKey OTZRAYGBFWZKMX-DVFCZEDWSA-M Marvin 26.1 7 2026-09-18 -CPD-24706 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24706 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24706 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-18 -CPD-24707 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24707 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24707 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-18 -CPD-24708 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24708 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24708 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-18 -CPD-24709 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24709 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24709 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-18 -CPD-24710 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24710 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12- C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24710 InChIKey GPQVVJQEBXAKBJ-JPURVOHMSA-M Marvin 26.1 7 2026-09-18 -CPD-24711 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24711 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24711 InChIKey DPZIOENSPXELQY-MPQBXPHNSA-M Marvin 26.1 7 2026-09-18 -CPD-24712 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24712 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21(24)18-19-22(25)26/h3-4,6-7,9-10,12-13,15-16,20-21,23-24H,2,5,8,11,14,17-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24712 InChIKey AKRBWLIIEKRUBD-JLNKQSITSA-M Marvin 26.1 7 2026-09-18 -CPD-24713 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-24713 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-24713 InChIKey YEESKJGWJFYOOK-KJGJJCHRSA-L Marvin 26.1 7 2026-09-18 -CPD-24714 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24714 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24714 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-18 -CPD-24716 SMILE CC\C=C/CC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24716 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24716 InChIKey KLLGGGQNRTVBSU-JDTPQGGVSA-M Marvin 26.1 7 2026-09-18 -CPD-24717 SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24717 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24717 InChIKey HNBLUNXZQNJFRB-YSHIPJNPSA-M Marvin 26.1 7 2026-09-18 -CPD-24718 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24718 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24718 InChIKey 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InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-24725 InChIKey JLJNENVYAVKECZ-HRXVJLLUSA-M Marvin 26.1 7 2026-09-18 -CPD-24726 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24726 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24726 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-18 -CPD-24727 SMILE CC\C=C/C[C@H](O)\C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24727 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9-,14-10+/t17-,18-,19-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24727 InChIKey ZZMKOZNTEJVKRY-MCPYMSAWSA-M Marvin 26.1 7 2026-09-18 -CPD-24728 SMILE CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC([O-])=O)[C@H]2CCC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24728 InChI InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/p-1/b6-4-/t14-,15-,16?,17+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24728 InChIKey CGCZPIJMGKLVTQ-PAJBVNRRSA-M Marvin 26.1 7 2026-09-18 -CPD-24729 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24729 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24729 InChIKey JBRPFYYLEQERPG-XTIXYJHRSA-M Marvin 26.1 7 2026-09-18 -CPD-24730 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24730 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24730 InChIKey LLQBSJQTCKVWTD-NFUXFLSFSA-M Marvin 26.1 7 2026-09-18 -CPD-24731 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C(=O)[CH-]C1=O C20H28O5 -2 Marvin 26.1 7 2026-09-18 -CPD-24731 InChI InChI=1S/C20H29O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-17,21H,2-3,5-6,8-11H2,1H3,(H,24,25)/q-1/p-1/b7-4-,13-12+/t15-,16+,17+/m0/s1 C20H28O5 -2 Marvin 26.1 7 2026-09-18 -CPD-24731 InChIKey LILIZXFYAOOVEA-DJUJBXLVSA-M Marvin 26.1 7 2026-09-18 -CPD-24732 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-18 -CPD-24732 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-18 -CPD-24732 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-18 -CPD-24733 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24733 InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24733 InChIKey QZCMHXPXGACWLJ-QWAPPMFBSA-M Marvin 26.1 7 2026-09-18 -CPD-24734 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24734 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24734 InChIKey SAKGBZWJAIABSY-SAMSIYEGSA-M Marvin 26.1 7 2026-09-18 -CPD-24735 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24735 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-19,21-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24735 InChIKey SAKGBZWJAIABSY-PJCXKLBTSA-M Marvin 26.1 7 2026-09-18 -CPD-24736 SMILE CCCCC[C@H](O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24736 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14+,15+,16-,17-/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24736 InChIKey GVJFOESPWJTGPE-HPZMRQMNSA-M Marvin 26.1 7 2026-09-18 -CPD-24737 SMILE O[C@@H]1CC(=O)[C@H](CCC([O-])=O)[C@H]1CCC(=O)CCCCC([O-])=O C16H22O7 -2 Marvin 26.1 7 2026-09-18 -CPD-24737 InChI InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-/m1/s1 C16H22O7 -2 Marvin 26.1 7 2026-09-18 -CPD-24737 InChIKey ZJAZCYLYLVCSNH-JHJVBQTASA-L Marvin 26.1 7 2026-09-18 -CPD-24738 SMILE CC\C=C/CC(=O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24738 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,16-18,20,22,25H,2,5,8-11,14H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,13-12+/t16-,17-,18+,20?/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-18 -CPD-24738 InChIKey VBOCUQKWEKUTTE-MRABZZIZSA-M Marvin 26.1 7 2026-09-18 -CPD-24739 SMILE [O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H28O4 -2 Marvin 26.1 7 2026-09-18 -CPD-24739 InChI InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10- C20H28O4 -2 Marvin 26.1 7 2026-09-18 -CPD-24739 InChIKey BGOJKUCHTMYINI-DTLRTWKJSA-L Marvin 26.1 7 2026-09-18 -CPD-24740 SMILE CCCCC\C=C/C[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(O)CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-24740 InChI 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C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=O)C([O-])=N C92H143N9O25P2 -10 Marvin 26.1 7 2026-09-18 -CPD-24826 InChI 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CC\C=C/C[C@H]1[C@@H](CCCCCC([O-])=O)C=CC1=O C16H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24828 InChI InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1 C16H23O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24828 InChIKey SZVNKXCDJUBPQO-DWMAKUKJSA-M Marvin 26.1 7 2026-09-18 -CPD-24829 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O C47H82O7 0 Marvin 26.1 7 2026-09-18 -CPD-24829 InChI InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1 C47H82O7 0 Marvin 26.1 7 2026-09-18 -CPD-24829 InChIKey WGLLNBXQHLWMOQ-HJUIBCSUSA-N Marvin 26.1 7 2026-09-18 -CPD-2483 SMILE [NH3+][C@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-2483 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-2483 InChIKey DYDCUQKUCUHJBH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD-24830 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H](O)[C@H]1O C38H60O13P -1 Marvin 26.1 7 2026-09-18 -CPD-24832 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C51H71O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24832 InChI InChI=1S/C51H72O4/c1-37(2)17-10-18-38(3)19-11-20-39(4)21-12-22-40(5)23-13-24-41(6)25-14-26-42(7)27-15-28-43(8)29-16-30-44(9)31-32-45-36-49(52)47-34-33-46(51(54)55)35-48(47)50(45)53/h17,19,21,23,25,27,29,31,33-36,52-53H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,54,55)/p-1/b38-19+,39-21+,40-23+,41-25+,42-27+,43-29+,44-31+ C51H71O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24832 InChIKey HXSTVRJUCRUIJD-STGMVRLJSA-M Marvin 26.1 7 2026-09-18 -CPD-24833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C41H55O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24833 InChI InChI=1S/C41H56O4/c1-29(2)13-8-14-30(3)15-9-16-31(4)17-10-18-32(5)19-11-20-33(6)21-12-22-34(7)23-24-35-28-39(42)37-26-25-36(41(44)45)27-38(37)40(35)43/h13,15,17,19,21,23,25-28,42-43H,8-12,14,16,18,20,22,24H2,1-7H3,(H,44,45)/p-1/b30-15+,31-17+,32-19+,33-21+,34-23+ C41H55O4 -1 Marvin 26.1 7 2026-09-18 -CPD-24833 InChIKey AFLBTLBIGAMOTF-LVYXLONPSA-M Marvin 26.1 7 2026-09-18 -CPD-24834 SMILE C1CCOC1 C4H8O 0 Marvin 26.1 7 2026-09-18 -CPD-24834 InChI InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 C4H8O 0 Marvin 26.1 7 2026-09-18 -CPD-24834 InChIKey WYURNTSHIVDZCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24835 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-24835 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/p-1/t17-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-18 -CPD-24835 InChIKey NLZCOTZRUWYPTP-MIUGBVLSSA-M Marvin 26.1 7 2026-09-18 -CPD-24836 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -CPD-24836 InChI InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/p-1/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-18 -CPD-24836 InChIKey YFVGIJBUXMQFOF-PJOVQGMDSA-M Marvin 26.1 7 2026-09-18 -CPD-24837 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(OC)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H33O15 -1 Marvin 26.1 7 2026-09-18 -CPD-24837 InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/p-1/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 C29H33O15 -1 Marvin 26.1 7 2026-09-18 -CPD-24837 InChIKey DUXQKCCELUKXOE-CBBZIXHGSA-M Marvin 26.1 7 2026-09-18 -CPD-24843 SMILE C[C@@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24843 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24843 InChIKey JVTAAEKCZFNVCJ-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -CPD-24844 SMILE C[C@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24844 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24844 InChIKey JVTAAEKCZFNVCJ-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-24845 SMILE CC(O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD-24845 InChI 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InChI=1S/C41H64N8O29P2/c1-15(32(57)47-22(38(64)65)9-10-25(52)46-21(8-6-7-20(42)37(62)63)34(59)44-16(2)39(66)74-18(4)36(60)61)43-33(58)17(3)73-31-27(45-19(5)51)40(76-23(13-50)29(31)55)77-80(70,71)78-79(68,69)72-14-24-28(54)30(56)35(75-24)49-12-11-26(53)48-41(49)67/h11-12,15-18,20-24,27-31,35,40,50,54-56H,6-10,13-14,42H2,1-5H3,(H,43,58)(H,44,59)(H,45,51)(H,46,52)(H,47,57)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H,48,53,67)/p-10/t15-,16+,17+,18+,20+,21-,22+,23+,24+,27+,28+,29+,30+,31+,35+,40+/m0/s1 C41H54N8O29P2 -10 Marvin 26.1 7 2026-09-18 -CPD-24846 InChIKey VSLSOBWWVNOTRU-BDOUOXQFSA-D Marvin 26.1 7 2026-09-18 -CPD-24847 SMILE C[C@@H](OC(=O)[C@@H](C)N=C([O-])[C@H](CCC[C@@H]([NH3+])C([O-])=O)N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=O C87H133N6O24P2 -9 Marvin 26.1 7 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OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-24872 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -CPD-24872 InChIKey GUBGYTABKSRVRQ-NIUKIHERSA-N Marvin 26.1 7 2026-09-18 -CPD-24873 SMILE Oc1ccccc1C(S)=S C7H6OS2 0 Marvin 26.1 7 2026-09-18 -CPD-24873 InChI InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) C7H6OS2 0 Marvin 26.1 7 2026-09-18 -CPD-24873 InChIKey AJQLEJAVGARHGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24875 SMILE CC(C)c1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C22H20FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24875 InChI InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/p-1/b19-10- C22H20FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24875 InChIKey QCXBVGNDRYQVJO-GRSHGNNSSA-M Marvin 26.1 7 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InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 C13H19N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-24896 InChIKey HTNPEHXGEKVIHG-QCNRFFRDSA-N Marvin 26.1 7 2026-09-18 -CPD-24897 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O C9H13N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-24897 InChI InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 C9H13N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-24897 InChIKey XCUAIINAJCDIPM-XVFCMESISA-N Marvin 26.1 7 2026-09-18 -CPD-24899 SMILE C[C@H](CC([O-])=O)[NH2+]CC([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-24899 InChI InChI=1S/C6H11NO4/c1-4(2-5(8)9)7-3-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-24899 InChIKey VRGLRLBEHJTRMK-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-24900 SMILE C[C@H](CC([O-])=O)[N+]#[C-] C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24900 InChI InChI=1S/C5H7NO2/c1-4(6-2)3-5(7)8/h4H,3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24900 InChIKey IRAFDPURHLLFIK-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-24901 SMILE C[C@H](CC([O-])=O)[NH2+]C(O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24901 InChI InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/p-1/t3-,5?/m1/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24901 InChIKey JHNXGAXXJGEJGB-VXPOTGITSA-M Marvin 26.1 7 2026-09-18 -CPD-24902 SMILE C[C@H](CC([O-])=NCCCC[C@@H](CO)N=C([O-])C[C@@H](C)[N+]#[C-])[N+]#[C-] C16H24N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-24902 InChI InChI=1S/C16H26N4O3/c1-12(17-3)9-15(22)19-8-6-5-7-14(11-21)20-16(23)10-13(2)18-4/h12-14,21H,5-11H2,1-2H3,(H,19,22)(H,20,23)/p-2/t12-,13-,14+/m1/s1 C16H24N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-24902 InChIKey OWRVBXRUAASKRV-MCIONIFRSA-L Marvin 26.1 7 2026-09-18 -CPD-24903 SMILE C[C@H](CC([O-])=NCCCC[C@@H](CCC(C)=O)N=C([O-])C[C@@H](C)[N+]#[C-])[N+]#[C-] C19H28N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-24903 InChI InChI=1S/C19H30N4O3/c1-14(20-4)12-18(25)22-11-7-6-8-17(10-9-16(3)24)23-19(26)13-15(2)21-5/h14-15,17H,6-13H2,1-3H3,(H,22,25)(H,23,26)/p-2/t14-,15-,17+/m1/s1 C19H28N4O3 -2 Marvin 26.1 7 2026-09-18 -CPD-24903 InChIKey HBWGEGJJABGDJL-INMHGKMJSA-L Marvin 26.1 7 2026-09-18 -CPD-24904 SMILE C\C=C\C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H18N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-24904 InChI InChI=1S/C14H18N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h2-3,5-7,10-11,14,21-22H,4H2,1H3,(H,23,24)(H2,15,16,17)/b3-2+/t7-,10-,11-,14-/m1/s1 C14H18N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-24904 InChIKey UNFTUPIAGYZQFW-YPPKKJEXSA-N Marvin 26.1 7 2026-09-18 -CPD-24905 SMILE C[C@H](CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[N+]#[C-] C15H19N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-24905 InChI InChI=1S/C15H19N6O8P/c1-7(17-2)3-9(22)29-30(25,26)27-4-8-11(23)12(24)15(28-8)21-6-20-10-13(16)18-5-19-14(10)21/h5-8,11-12,15,23-24H,3-4H2,1H3,(H,25,26)(H2,16,18,19)/t7-,8-,11-,12-,15-/m1/s1 C15H19N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-24905 InChIKey JBFSKHOPBPNSQO-RLNMVWRESA-N Marvin 26.1 7 2026-09-18 -CPD-24906 SMILE OC(=O)\C=C\[*] C3H3O2 0 Marvin 26.1 7 2026-09-18 -CPD-24907 SMILE [O-]C(=O)C[NH2+][C@H]([*])CC([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-24908 SMILE OC([NH2+][C@H]([*])CC([O-])=O)C([O-])=O C5H7NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-24909 SMILE [O-]C(=O)C[C@@H]([*])[N+]#[C-] C4H3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-24910 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CCCC[NH3+])[C@@H](O)[C@H]1O C16H27N7O8P 1 Marvin 26.1 7 2026-09-18 -CPD-24910 InChI InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(26)31-32(27,28)29-5-9-11(24)12(25)15(30-9)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24-25H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+1/t8-,9+,11+,12+,15+/m0/s1 C16H27N7O8P 1 Marvin 26.1 7 2026-09-18 -CPD-24910 InChIKey RZWIOOBQBMRZTQ-OPYVMVOTSA-O Marvin 26.1 7 2026-09-18 -CPD-24911 SMILE OC[C@H](CCCCNC(=O)C[C@@H]([*])[N+]#[C-])NC(=O)C[C@@H]([*])[N+]#[C-] C14H20N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-24912 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C=CC=C1C([O-])=O C15H13NO9 -4 Marvin 26.1 7 2026-09-18 -CPD-24912 InChI InChI=1S/C15H17NO9/c1-7(13(20)16-9(15(23)24)5-6-11(17)18)25-10-4-2-3-8(12(10)19)14(21)22/h2-4,9-10,12,19H,1,5-6H2,(H,16,20)(H,17,18)(H,21,22)(H,23,24)/p-4/t9-,10-,12-/m0/s1 C15H13NO9 -4 Marvin 26.1 7 2026-09-18 -CPD-24912 InChIKey SYHKPNAMUNWTOX-NHCYSSNCSA-J Marvin 26.1 7 2026-09-18 -CPD-24913 SMILE CC(=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C8H9NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-24913 InChI InChI=1S/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1 C8H9NO6 -2 Marvin 26.1 7 2026-09-18 -CPD-24913 InChIKey JHLSCKRPFIRSSX-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -CPD-24915 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1 C12H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-24915 InChI InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H C12H8Cl2O2 0 Marvin 26.1 7 2026-09-18 -CPD-24915 InChIKey BYNQFCJOHGOKSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24918 SMILE C=CCSC#N C4H5NS 0 Marvin 26.1 7 2026-09-18 -CPD-24918 InChI InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 C4H5NS 0 Marvin 26.1 7 2026-09-18 -CPD-24918 InChIKey IFVYHJRLWCUVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24920 SMILE Cc1ncsc1C=C C6H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-24920 InChI InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 C6H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-24920 InChIKey QUAMMXIRDIIGDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24921 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-24921 InChI InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-15(30)16(44-46(33,34)35)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)14(29)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-18 -CPD-24921 InChIKey GFNQFHVWGPUVBW-HISDBWNOSA-K Marvin 26.1 7 2026-09-18 -CPD-24922 SMILE CCC(O)C(C)=O C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-24922 InChI InChI=1S/C5H10O2/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3 C5H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-24922 InChIKey HDKKRASBPHFULQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-24923 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](OP([O-])([O-])=O)[C@H]1O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-24923 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-15(31)16(44-46(33,34)35)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)14(30)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-18 -CPD-24923 InChIKey HRJGRSFNJUHUBY-NNYOXOHSSA-K Marvin 26.1 7 2026-09-18 -CPD-24924 SMILE CC(C)[C@H]1CC[C@](C)(O)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-24924 InChI InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-18 -CPD-24924 InChIKey LHYHMMRYTDARSZ-TUVASFSCSA-N Marvin 26.1 7 2026-09-18 -CPD-24925 SMILE O\N=C(\Cc1ccccc1)C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24925 InChI InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/p-1/b10-8- C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-24925 InChIKey PNTMGOUAICFJQK-NTMALXAHSA-M Marvin 26.1 7 2026-09-18 -CPD-24926 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-24926 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD-24926 InChIKey NGHMDNPXVRFFGS-QWWZWVQMSA-L Marvin 26.1 7 2026-09-18 -CPD-24928 SMILE OC[C@H]1O[C@@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-24928 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12+,13-,15+/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-24928 InChIKey DQDHUJRGSAIBJC-LREAXHOUSA-N Marvin 26.1 7 2026-09-18 -CPD-24929 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O 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Marvin 26.1 7 2026-09-18 -CPD-25041 SMILE CC1=CC(=O)C2(C)C1C1(C)C(C2=O)=C(O)C(=O)C2=C1Oc1cc(C)cc(O)c1O2 C22H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-25041 InChI InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-20-17(29-16)15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,20)4/h5-7,18,23,25H,1-4H3 C22H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-25041 InChIKey BDVPUNXXZLFREO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25042 SMILE CC1=CC(=O)C2(C)C1C1(C)C(C2=O)=C(O)C(=O)C2=C1Oc1c(O)cc(C)cc1O2 C22H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-25042 InChI InChI=1S/C22H18O7/c1-8-5-10(23)16-11(6-8)28-17-15(26)14(25)13-19(27)21(3)12(24)7-9(2)18(21)22(13,4)20(17)29-16/h5-7,18,23,25H,1-4H3 C22H18O7 0 Marvin 26.1 7 2026-09-18 -CPD-25042 InChIKey VNWAFOIGZWHSSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25043 SMILE Cc1cc(O)c(C=O)c2Oc3c(C)c(C([O-])=O)c(O)c(COC(=O)CCC([O-])=O)c3OC(=O)c12 C22H16O12 -2 Marvin 26.1 7 2026-09-18 -CPD-25043 InChI InChI=1S/C22H18O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h5-6,24,28H,3-4,7H2,1-2H3,(H,25,26)(H,29,30)/p-2 C22H16O12 -2 Marvin 26.1 7 2026-09-18 -CPD-25043 InChIKey ROISWLBRDLJEFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25044 SMILE Cc1cc(O)c(C=O)c2Oc3c(C)c(C([O-])=O)c(O)c(COC(=O)\C=C\C([O-])=O)c3OC(=O)c12 C22H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-25044 InChI InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+ C22H14O12 -2 Marvin 26.1 7 2026-09-18 -CPD-25044 InChIKey VEGGRTFDFMUBPD-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -CPD-25046 SMILE Cc1cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c(O)c1C([O-])=O C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25046 InChI InChI=1S/C18H16O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-6,20-22H,1-3H3,(H,23,24)/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1 C18H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25049 InChIKey OFPXSFXSNFPTHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25053 SMILE CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C([O-])=O C16H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25053 InChI InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/p-1 C16H13N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25053 InChIKey SGRYPYWGNKJSDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25054 SMILE [O-]C(=O)COc1nn(Cc2ccccc2)c2ccccc12 C16H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25054 InChI InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p-1 C16H13N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25054 InChIKey BYFMCKSPFYVMOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25055 SMILE CCCCOc1ccc(CC([O-])=NO)cc1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H17N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25058 InChIKey YYEYMYOZWRXQEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25059 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2sc(Cl)cc2S1(=O)=O C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25059 InChI InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/p-1 C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25059 InChIKey WLHQHAUOOXYABV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25060 SMILE CN1c2ccccc2Sc2ccc(CC([O-])=O)cc12 C15H12NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-25060 InChI InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1 C15H12NO2S -1 Marvin 26.1 7 2026-09-18 -CPD-25060 InChIKey LMINNBXUMGNKMM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25061 SMILE CC1=CN(C(=O)C=C1)c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1 C19H21N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25071 InChIKey FLWFHHFTIRLFPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25072 SMILE [O-]C(Cc1ccc(cc1)-c1ccccc1)=[NH+]c1ccccn1 C19H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25072 InChI InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C19H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25072 InChIKey PWHROYKAGRUWDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25073 SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=NO C13H18NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25073 InChI InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/p-1 C13H18NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25073 InChIKey BYPIURIATSUHDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25074 SMILE CCCCC1C([O-])=NN(C1=O)c1ccccc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25074 InChI InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25074 InChIKey REOJLIXKJWXUGB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25075 SMILE O.CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25075 InChI InChI=1S/C19H19N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,22H,2-3,9H2,1H3;1H2/q-1; C19H21N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25075 InChIKey HVIKUSBFMLZOSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25077 SMILE CCCN1c2[nH]cnc2C([O-])=NC1=O C8H9N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25077 InChI InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/p-1 C8H9N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25077 InChIKey SIQPXVQCUCHWDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25078 SMILE CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C14H18N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25078 InChI InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 C14H18N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25078 InChIKey PXWLVJLKJGVOKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25080 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25080 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25080 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25081 SMILE COc1cc(cc(OC)c1O)C(C)=O C10H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-25081 InChI InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-25081 InChIKey OJOBTAOGJIWAGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25082 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-18 -CPD-25082 InChI 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C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 C22H27N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD-25096 InChI InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1 C22H27N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD-25096 InChIKey PWVXXGRKLHYWKM-LJQANCHMSA-O Marvin 26.1 7 2026-09-18 -CPD-25097 SMILE C[C@@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25097 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m1/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25097 InChIKey PUXBGTOOZJQSKH-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -CPD-25098 SMILE C[C@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25098 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m0/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25098 InChIKey PUXBGTOOZJQSKH-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -CPD-25099 SMILE COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25099 InChI InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25099 InChIKey WAZQAZKAZLXFMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-251 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-18 -CPD-251 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-18 -CPD-251 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-18 -CPD-25100 SMILE CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C24H24FNO6S 0 Marvin 26.1 7 2026-09-18 -CPD-25100 InChI InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13- C24H24FNO6S 0 Marvin 26.1 7 2026-09-18 -CPD-25100 InChIKey CMZSMYLJISCEDU-BKUYFWCQSA-N Marvin 26.1 7 2026-09-18 -CPD-25101 SMILE CSc1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C20H16FO2S -1 Marvin 26.1 7 2026-09-18 -CPD-25101 InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO2S -1 Marvin 26.1 7 2026-09-18 -CPD-25101 InChIKey LFWHFZJPXXOYNR-MFOYZWKCSA-M Marvin 26.1 7 2026-09-18 -CPD-25102 SMILE COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25102 InChI InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23) C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25102 InChIKey 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InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) C16H11F4N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-25108 InChIKey TTZNQDOUNXBMJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25109 SMILE CC(C([O-])=O)c1ccc(cc1)-c1cn2ccccc2n1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25109 InChI InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)/p-1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25109 InChIKey OJGQFYYLKNCIJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25110 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=NO)c2c1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25110 InChI InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)/p-1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25110 InChIKey AJRNYCDWNITGHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25111 SMILE COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25111 InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25111 InChIKey PQUGCKBLVKJMNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25112 SMILE CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc([NH+]=C(C)[O-])c2C1=O C22H24N2O7S 0 Marvin 26.1 7 2026-09-18 -CPD-25112 InChI InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 C22H24N2O7S 0 Marvin 26.1 7 2026-09-18 -CPD-25112 InChIKey IMOZEMNVLZVGJZ-QGZVFWFLSA-N Marvin 26.1 7 2026-09-18 -CPD-25113 SMILE OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12 C14H10BNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25113 InChI InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2 C14H10BNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25113 InChIKey USZAGAREISWJDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25114 SMILE Oc1ccc(cc1C([O-])=O)-n1c2CCc3ccccc3-c2cc1-c1ccccc1 C25H18NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25114 InChI InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)/p-1 C25H18NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25114 InChIKey HAWWPSYXSLJRBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25115 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25115 InChI InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25115 InChIKey ZBPLOVFIXSTCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25117 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25117 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25117 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25119 SMILE C[NH+](C)CCC1=CNc2ccc(CS(=O)(=O)N3CCCC3)cc12 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 -CPD-25119 InChI InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-18 -CPD-25119 InChIKey WKEMJKQOLOHJLZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25120 SMILE COc1cc(ccc1O)C(C)=O C9H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-25120 InChI InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-25120 InChIKey DFYRUELUNQRZTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25122 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25122 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25122 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25125 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25125 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25125 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25126 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25126 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25126 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25129 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2ccccc2S1(=O)=O C15H12N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25129 InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C15H12N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25129 InChIKey QYSPLQLAKJAUJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25130 SMILE Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)S(=O)(=O)[N-]c1ccccn1 C18H12N4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-25130 InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11H,(H3,19,20,22,23,24,25)/p-2 C18H12N4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-25130 InChIKey UABZGIZRSKANIE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25131 SMILE CC(N(O)C([O-])=[NH2+])c1cc2ccccc2s1 C11H12N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-25131 InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) C11H12N2O2S 0 Marvin 26.1 7 2026-09-18 -CPD-25131 InChIKey MWLSOWXNZPKENC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25133 SMILE [O-]C(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25133 InChI InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/p-1 C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25133 InChIKey MNIPYSSQXLZQLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25134 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC([O-])=O)c2c1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-25134 InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-18 -CPD-25134 InChIKey FSQKKOOTNAMONP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25135 SMILE COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C([O-])=O C28H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25135 InChI InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/p-1 C28H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25135 InChIKey LZCDAPDGXCYOEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25137 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25137 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25137 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25139 SMILE C[C@@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25139 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25139 InChIKey SYTBZMRGLBWNTM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -CPD-25140 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-25140 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-18 -CPD-25140 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25141 SMILE C[C@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25141 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25141 InChIKey SYTBZMRGLBWNTM-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -CPD-25143 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25143 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25143 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25145 SMILE CCc1cccc2c3CCO[C@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25145 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m1/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25145 InChIKey NNYBQONXHNTVIJ-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 -CPD-25146 SMILE Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 C16H14N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25146 InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) C16H14N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-25146 InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25147 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25147 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25147 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25148 SMILE CCC([O-])=NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25148 InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)/p-1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25148 InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25149 SMILE Cc1ccc(Nc2c(F)cccc2Cl)c(CC([O-])=O)c1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25149 InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/p-1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25149 InChIKey KHPKQFYUPIUARC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25150 SMILE Nc1c(CC([O-])=N)cccc1C(=O)c1ccccc1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25150 InChI InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/p-1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25150 InChIKey QEFAQIPZVLVERP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25151 SMILE C[C@H](C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25151 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25151 InChIKey DKYWVDODHFEZIM-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-25152 SMILE CN1C2=C(OC(=O)N(C2=O)c2ccccn2)c2ccccc2S1(=O)=O C16H11N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD-25152 InChI InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3 C16H11N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD-25152 InChIKey OEHFRZLKGRKFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25153 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-18 -CPD-25153 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-18 -CPD-25153 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25154 SMILE Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25154 InChI InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/p-1 C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25154 InChIKey NOOCSNJCXJYGPE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25155 SMILE CC(C)Cc1ccc(CC([O-])=O)cc1 C12H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25155 InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)/p-1 C12H15O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25155 InChIKey CYWFCPPBTWOZSF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25156 SMILE CC(C([O-])=O)c1ccc(cc1)N1Cc2ccccc2C1=O C17H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25156 InChI InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/p-1 C17H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25156 InChIKey RJMIEHBSYVWVIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25157 SMILE [O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25157 InChI InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25157 InChIKey XVUQHFRQHBLHQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25158 SMILE CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1 C15H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25158 InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1 C15H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25158 InChIKey YMBXTVYHTMGZDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25160 SMILE [O-]C(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25160 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m0/s1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25160 InChIKey OZWKMVRBQXNZKK-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-25162 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O C18H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25162 InChI InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1 C18H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25162 InChIKey AKFJWRDCWYYTIG-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-25163 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25163 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25163 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25164 SMILE CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC([O-])=O)c1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25164 InChI InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)/p-1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25164 InChIKey ZEXGDYFACFXQPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25165 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25165 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25165 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25166 SMILE CC(C(=O)OCCCCO[N+]([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C19H20FNO5 0 Marvin 26.1 7 2026-09-18 -CPD-25166 InChI InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3 C19H20FNO5 0 Marvin 26.1 7 2026-09-18 -CPD-25166 InChIKey DLWSRGHNJVLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25167 SMILE Cc1ccc(cc1)S(=O)(=O)\C=C\C#N C10H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-25167 InChI InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ C10H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-25167 InChIKey DOEWDSDBFRHVAP-KRXBUXKQSA-N Marvin 26.1 7 2026-09-18 -CPD-25168 SMILE C[NH+](C)CCCOc1nn(Cc2ccccc2)c2ccccc12 C19H24N3O 1 Marvin 26.1 7 2026-09-18 -CPD-25168 InChI InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1 C19H24N3O 1 Marvin 26.1 7 2026-09-18 -CPD-25168 InChIKey CNBGNNVCVSKAQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25169 SMILE C[C@H]1[NH2+]Cc2cc(ccc12)-c1ccc2C(=O)C(=CN(C3CC3)c2c1OC(F)F)C([O-])=O C23H20F2N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-25169 InChI InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 C23H20F2N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-25169 InChIKey NJDRXTDGYFKORP-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -CPD-25170 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25170 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25170 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25174 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25174 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25174 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25176 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25176 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25176 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25177 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25177 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25177 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25178 SMILE Cc1cccc(Nc2ccccc2C([O-])=O)c1C C15H14NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25178 InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1 C15H14NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25178 InChIKey HYYBABOKPJLUIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25180 SMILE Oc1ccccc1C(=O)Oc1ccccc1C([O-])=O C14H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25180 InChI InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25180 InChIKey WVYADZUPLLSGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25182 SMILE CC(C([O-])=O)c1ccc(cc1)C(=O)c1cccs1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 -CPD-25182 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-18 -CPD-25182 InChIKey MDKGKXOCJGEUJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25183 SMILE Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25183 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+ C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25183 InChIKey DOUMFZQKYFQNTF-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-18 -CPD-25184 SMILE CC(C([O-])=O)c1ccc(NCC(C)=C)cc1 C13H16NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25184 InChI InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/p-1 C13H16NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25184 InChIKey FPHLBGOJWPEVME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25185 SMILE CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C([O-])=[NH+]c1ccccn1 C20H21N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-25185 InChI InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) C20H21N3O7S 0 Marvin 26.1 7 2026-09-18 -CPD-25185 InChIKey LSNWBKACGXCGAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25186 SMILE Cc1c(Cl)cccc1Nc1ccccc1C([O-])=O C14H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25186 InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1 C14H11ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25186 InChIKey YEZNLOUZAIOMLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25192 SMILE Oc1ccc(C[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25192 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m0/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25192 InChIKey DOUMFZQKYFQNTF-GIZXNFQBSA-M Marvin 26.1 7 2026-09-18 -CPD-25193 SMILE CN1N(C(=O)C(N)=C1C)c1ccccc1 C11H13N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25193 InChI InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 C11H13N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25193 InChIKey RLFWWDJHLFCNIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25194 SMILE CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25194 InChI InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25194 InChIKey LVWZTYCIRDMTEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25195 SMILE C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25195 InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- C12H9F3N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25195 InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N Marvin 26.1 7 2026-09-18 -CPD-25196 SMILE CNC1=C(C)N(C)N(C1=O)c1ccccc1 C12H15N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25196 InChI InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 C12H15N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25196 InChIKey JILCEWWZTBBOFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25197 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25197 InChI InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25197 InChIKey SOYCMDCMZDHQFP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25198 SMILE CC(C([O-])=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25198 InChI InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25198 InChIKey MITFXPHMIHQXPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25199 SMILE Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25199 InChI InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1 C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25199 InChIKey CLOMYZFHNHFSIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-252 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-252 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-252 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-18 -CPD-25200 SMILE C[C@H](C([O-])=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25200 InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/p-1/t10-,13+,14-/m0/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25200 InChIKey SHAHPWSYJFYMRX-GDLCADMTSA-M Marvin 26.1 7 2026-09-18 -CPD-25201 SMILE CCCN(CCC)C(=O)C(CCC(=O)OCCC[NH+]1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)N=C(O)c1ccccc1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-18 -CPD-25201 InChI InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)/p+1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-18 -CPD-25201 InChIKey PTXGHCGBYMQQIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25202 SMILE Clc1ccc(C(Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-25202 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-25202 InChIKey JLGKQTAYUIMGRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25203 SMILE Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-25203 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m0/s1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-18 -CPD-25203 InChIKey JLGKQTAYUIMGRK-IBGZPJMESA-O Marvin 26.1 7 2026-09-18 -CPD-25207 SMILE CCc1cccc2c3CCO[C@@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25207 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25207 InChIKey NNYBQONXHNTVIJ-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 -CPD-25208 SMILE Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1C C18H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25208 InChI InChI=1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)/p-1 C18H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25208 InChIKey COUKTHZXLGYKPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25209 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c1O C19H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-25209 InChI InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3 C19H20O7 0 Marvin 26.1 7 2026-09-18 -CPD-25209 InChIKey ODMVDRJFBPXTRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25210 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O C19H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-25210 InChI InChI=1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3 C19H20O8 0 Marvin 26.1 7 2026-09-18 -CPD-25210 InChIKey WHDBRSOTWRZEGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25211 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C(O)O)c2O)c(C)c1O C19H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-25211 InChI InChI=1S/C19H20O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,17,20-24H,1-4H3 C19H20O9 0 Marvin 26.1 7 2026-09-18 -CPD-25211 InChIKey RCCOWXWGBKTRPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25212 SMILE C[NH+]1C(O)CCC1CC(=O)CC([O-])=O C9H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25212 InChI InChI=1S/C9H15NO4/c1-10-6(2-3-8(10)12)4-7(11)5-9(13)14/h6,8,12H,2-5H2,1H3,(H,13,14) C9H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25212 InChIKey IUAXCSJHGHJUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25213 SMILE C[N+]1=CCCC1CC(=O)CC([O-])=O C9H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25213 InChI InChI=1S/C9H13NO3/c1-10-4-2-3-7(10)5-8(11)6-9(12)13/h4,7H,2-3,5-6H2,1H3 C9H13NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25213 InChIKey JZTVPFGKBUWSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25214 SMILE Cc1cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c(O)c1C([O-])=O C18H17O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25214 InChI InChI=1S/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)/p-1 C18H17O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25214 InChIKey OWDMCBYTWXMTNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25215 SMILE 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26.1 7 2026-09-18 -CPD-25217 InChIKey VOXMONAUSQZPTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25218 SMILE Cc1cc(O)c(C)c2Oc3c(C)c(C([O-])=O)c(O)c(C)c3OC(=O)c12 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25218 InChI InChI=1S/C18H16O7/c1-6-5-10(19)7(2)14-11(6)18(23)25-16-9(4)13(20)12(17(21)22)8(3)15(16)24-14/h5,19-20H,1-4H3,(H,21,22)/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25218 InChIKey CFPLLTGKDKZLIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25219 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(CO)c3OC(=O)c12 C18H12O10 0 Marvin 26.1 7 2026-09-18 -CPD-25219 InChI InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3 C18H12O10 0 Marvin 26.1 7 2026-09-18 -CPD-25219 InChIKey QQTKVXCQLZIJPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25220 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H12O9 0 Marvin 26.1 7 2026-09-18 -CPD-25220 InChI InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3 C18H12O9 0 Marvin 26.1 7 2026-09-18 -CPD-25220 InChIKey IEVVSJFLBYOUCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25221 SMILE Cc1cc(O)c(CO)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H14O9 0 Marvin 26.1 7 2026-09-18 -CPD-25221 InChI InChI=1S/C18H14O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3,18-21,24H,4H2,1-2H3 C18H14O9 0 Marvin 26.1 7 2026-09-18 -CPD-25221 InChIKey JGHRZZSLOGDYOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25222 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C=O C19H14O9 0 Marvin 26.1 7 2026-09-18 -CPD-25222 InChI InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3 C19H14O9 0 Marvin 26.1 7 2026-09-18 -CPD-25222 InChIKey SKCUFZLDTAYNBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25223 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1CO C19H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-25223 InChI InChI=1S/C19H16O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3 C19H16O9 0 Marvin 26.1 7 2026-09-18 -CPD-25223 InChIKey RXSMOJAAXFOGKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25224 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C([O-])=O C19H13O10 -1 Marvin 26.1 7 2026-09-18 -CPD-25224 InChI InChI=1S/C19H14O10/c1-5-4-7(26-3)9(16(21)22)14-8(5)17(23)28-13-6(2)12(20)10-11(15(13)27-14)19(25)29-18(10)24/h4,19-20,25H,1-3H3,(H,21,22)/p-1 C19H13O10 -1 Marvin 26.1 7 2026-09-18 -CPD-25224 InChIKey HIPOOOQGJTVSMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25225 SMILE Cc1cc(O)cc2Oc3c(O)c4C(=O)OCc4cc3OC(=O)c12 C16H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-25225 InChI InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 C16H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-25225 InChIKey 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InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C27H48O3 0 Marvin 26.1 7 2026-09-18 -CPD-25282 InChIKey FHSVMYDBGPVTTJ-ZYHYDSQVSA-N Marvin 26.1 7 2026-09-18 -CPD-25283 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-18 -CPD-25283 InChI InChI=1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-22,24-25,28,30-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H46O4 0 Marvin 26.1 7 2026-09-18 -CPD-25283 InChIKey LEHNWZXASREXJG-ODJNXLQUSA-N Marvin 26.1 7 2026-09-18 -CPD-25284 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O4 0 Marvin 26.1 7 2026-09-18 -CPD-25284 InChI 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InChI=1S/C35H72NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h32-34H,5-31,36H2,1-4H3,(H,38,39)/t34-/m1/s1 C35H72NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-25311 InChIKey MVNNGAYHEUJLNG-UUWRZZSWSA-N Marvin 26.1 7 2026-09-18 -CPD-25312 SMILE COC(CCCCCCCCCCCC(C)C)OC C17H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-25312 InChI InChI=1S/C17H36O2/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18-3)19-4/h16-17H,5-15H2,1-4H3 C17H36O2 0 Marvin 26.1 7 2026-09-18 -CPD-25312 InChIKey KGWJAOUBDWTWDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25314 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25314 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25314 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-25315 SMILE CC(C)[C@@H](O)C([O-])=N[C@H](C(C)C)C(=O)O[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=O C18H29N2O7 -3 Marvin 26.1 7 2026-09-18 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OTOIIPJYVQJATP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-25382 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-18 -CPD-25382 InChI InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/p-5/t9-,12-,13-,14+,16-/m1/s1 C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-18 -CPD-25382 InChIKey JURRMAHLXBVXRF-FIEZRUJPSA-I Marvin 26.1 7 2026-09-18 -CPD-25383 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1S)C([O-])=O C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-25383 InChI InChI=1S/C22H28N2O4S2/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-18 -CPD-25383 InChIKey LHZJRVWNRSONFN-BUDGZHEESA-L Marvin 26.1 7 2026-09-18 -CPD-25385 SMILE C[C@H](C1C\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-18 -CPD-25385 InChI InChI=1S/C22H28N2O5S3/c1-12-8-16(13(2)22(28)29)19(32-30)10-20(27)23-14(3)21-24-15(11-31-21)6-4-5-7-17(25)18(26)9-12/h4-7,9,11,13-14,16,18-19,26,30H,8,10H2,1-3H3,(H,23,27)(H,28,29)/p-2/b6-4-,7-5+,12-9+/t13-,14-,16?,18-,19+/m1/s1 C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-18 -CPD-25385 InChIKey MDADYJDEXDXQNK-PKBRPMTESA-L Marvin 26.1 7 2026-09-18 -CPD-25386 SMILE C[C@H]1C(=O)SS(=O)[C@@]11CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-18 -CPD-25386 InChI InChI=1S/C22H26N2O5S3/c1-13-8-9-22(14(2)21(28)31-32(22)29)11-19(27)23-15(3)20-24-16(12-30-20)6-4-5-7-17(25)18(26)10-13/h4-7,10,12,14-15,18,26H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,15+,18+,22+,32?/m0/s1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-18 -CPD-25386 InChIKey WSEVXNJETBGRQH-PHGFVCAASA-M Marvin 26.1 7 2026-09-18 -CPD-25387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-25387 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-25387 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-18 -CPD-25389 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-25389 InChI InChI=1S/C22H28N2O4S3/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(31-29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD-25389 InChIKey MQQYWISTTZEFMZ-BUDGZHEESA-L Marvin 26.1 7 2026-09-18 -CPD-25390 SMILE 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CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 -CPD-25392 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-18 -CPD-25392 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-18 -CPD-25393 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25393 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25393 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-18 -CPD-25394 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25394 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25394 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-18 -CPD-25395 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25395 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25395 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-18 -CPD-25396 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25396 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33+,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25396 InChIKey ULDWTSQHEYEWRZ-IBBBTBQKSA-M Marvin 26.1 7 2026-09-18 -CPD-25397 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25397 InChI InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/p-1/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25397 InChIKey MQYZCKOGTWYJAZ-SRJPUCLNSA-M Marvin 26.1 7 2026-09-18 -CPD-25398 SMILE CCC(=O)O[C@H]1CC(=O)N(C)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25398 InChI InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)/p-1/b11-9+,17-10+/t18-,22+,23-,24+,28+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25398 InChIKey DGBBXVWXOHSLTG-UMDRASRXSA-M Marvin 26.1 7 2026-09-18 -CPD-25399 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25399 InChI InChI=1S/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/p-1/b11-9+,19-10+/t20-,24+,25-,26+,30+,32+,33+/m1/s1 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25399 InChIKey BGEJBAMYTJMJPW-LTTXGFGHSA-M Marvin 26.1 7 2026-09-18 -CPD-254 SMILE OCc1cnc(O)nc1O C5H6N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-254 InChI InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) C5H6N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-254 InChIKey JDBGXEHEIRGOBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25400 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25400 InChI InChI=1S/C29H37ClN2O9/c1-15-8-7-9-22(38-6)29(36)14-21(40-27(35)32-29)16(2)26-28(4,41-26)23(39-17(3)33)13-24(34)31-19-11-18(10-15)12-20(37-5)25(19)30/h7-9,11-12,16,21-23,26,36H,10,13-14H2,1-6H3,(H,31,34)(H,32,35)/p-1/b9-7+,15-8+/t16-,21+,22-,23+,26+,28+,29+/m1/s1 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25400 InChIKey IDPXHMRTHALESG-MYCRQBNTSA-M Marvin 26.1 7 2026-09-18 -CPD-25401 SMILE CCC(=O)O[C@H]1CC([O-])=[NH+]c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25401 InChI InChI=1S/C30H39ClN2O9/c1-7-25(35)41-23-14-24(34)32-19-12-18(13-20(38-5)26(19)31)11-16(2)9-8-10-22(39-6)30(37)15-21(40-28(36)33-30)17(3)27-29(23,4)42-27/h8-10,12-13,17,21-23,27,37H,7,11,14-15H2,1-6H3,(H,32,34)(H,33,36)/p-1/b10-8+,16-9+/t17-,21+,22-,23+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25401 InChIKey IZWRFNLCEHGRDX-SLZDMNIRSA-M Marvin 26.1 7 2026-09-18 -CPD-25402 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25402 InChI InChI=1S/C32H43ClN2O9/c1-17(2)11-27(37)43-25-15-26(36)34-21-13-20(14-22(40-6)28(21)33)12-18(3)9-8-10-24(41-7)32(39)16-23(42-30(38)35-32)19(4)29-31(25,5)44-29/h8-10,13-14,17,19,23-25,29,39H,11-12,15-16H2,1-7H3,(H,34,36)(H,35,38)/p-1/b10-8+,18-9+/t19-,23+,24-,25+,29+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25402 InChIKey RQUHJYCPMFCPFX-ZYDCHBRHSA-M Marvin 26.1 7 2026-09-18 -CPD-25403 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25403 InChI InChI=1S/C35H47ClN2O14/c1-16-8-7-9-24(48-6)35(46)14-22(51-33(45)37-35)17(2)31-34(4,52-31)25(49-18(3)40)13-26(41)38(20-11-19(10-16)12-21(47-5)27(20)36)32-30(44)29(43)28(42)23(15-39)50-32/h7-9,11-12,17,22-25,28-32,39,42-44,46H,10,13-15H2,1-6H3,(H,37,45)/p-1/b9-7+,16-8+/t17-,22+,23-,24-,25+,28-,29+,30-,31+,32+,34+,35+/m1/s1 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25403 InChIKey HWWYASCPLQENSC-UGWVZHJNSA-M Marvin 26.1 7 2026-09-18 -CPD-25404 SMILE CCC(=O)O[C@H]1CC(=O)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25404 InChI InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/p-1/b10-8+,17-9+/t18-,22+,23-,24-,25+,29-,30+,31-,32+,33+,35+,36+/m1/s1 C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25404 InChIKey BTDUKKIERMMEAH-QMHPZLKXSA-M Marvin 26.1 7 2026-09-18 -CPD-25405 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25405 InChI InChI=1S/C38H53ClN2O14/c1-18(2)11-29(44)54-27-15-28(43)41(35-33(47)32(46)31(45)25(17-42)52-35)22-13-21(14-23(50-6)30(22)39)12-19(3)9-8-10-26(51-7)38(49)16-24(53-36(48)40-38)20(4)34-37(27,5)55-34/h8-10,13-14,18,20,24-27,31-35,42,45-47,49H,11-12,15-17H2,1-7H3,(H,40,48)/p-1/b10-8+,19-9+/t20-,24+,25-,26-,27+,31-,32+,33-,34+,35+,37+,38+/m1/s1 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-18 -CPD-25405 InChIKey WXGVJZGARBVDOE-JOXVHEQGSA-M Marvin 26.1 7 2026-09-18 -CPD-25406 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25406 InChI InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/p-1/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-18 -CPD-25406 InChIKey QWPXBEHQFHACTK-RZKXNLMUSA-M Marvin 26.1 7 2026-09-18 -CPD-25407 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 -CPD-25407 InChI InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/p-1/b12-10+,18-11+/t19-,20-,25+,26-,27+,30+,33+,34+/m1/s1 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-18 -CPD-25407 InChIKey WKPWGQKGSOKKOO-HBDUBZSXSA-M Marvin 26.1 7 2026-09-18 -CPD-25408 SMILE COC(C([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-25408 InChI InChI=1S/C4H6O5/c1-9-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-25408 InChIKey VLDSMCHWNWDAKQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25409 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 -CPD-25409 InChI InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/p-1/b11-9+,19-10+/t20-,21-,25+,26-,27+,31+,34+,35+/m1/s1 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-18 -CPD-25409 InChIKey ANZJBCHSOXCCRQ-GPQZUGOWSA-M Marvin 26.1 7 2026-09-18 -CPD-25410 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 -CPD-25410 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33+,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-18 -CPD-25410 InChIKey PULZTTSKUYCAPJ-YRYPNCGZSA-L Marvin 26.1 7 2026-09-18 -CPD-25411 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25411 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25411 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25412 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25412 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25412 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25413 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25413 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25413 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25414 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25414 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25414 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25415 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25415 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25415 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25416 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25416 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25416 InChIKey HGDDRCCRXJDDLU-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25417 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25417 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25417 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-25418 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25418 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-18 -CPD-25418 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-18 -CPD-2542 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-2542 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-2542 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25420 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(C[C@@]11C(=O)Nc2cc(Cl)c(Cl)cc12)N=C4[O-] C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-25420 InChI InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1 C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-25420 InChIKey GOAWOFRXKDBTDF-PSMQTCRGSA-N Marvin 26.1 7 2026-09-18 -CPD-25421 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25421 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25421 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -CPD-25423 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25423 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25423 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25424 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25424 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25424 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 -CPD-25425 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(=O)C2=[N](CCC2)=C1 C21H23N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25425 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3 C21H23N3O 0 Marvin 26.1 7 2026-09-18 -CPD-25425 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25427 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@@]5(CC14CN2CC[C@@]3(C)O)C([O-])=[NH+]c1c5ccc2OC(C)(C)C=COc12 C28H35N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-25427 InChI InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26?,27+,28?/m0/s1 C28H35N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-25427 InChIKey UVZZDDLIOJPDKX-HCQYQZJFSA-N Marvin 26.1 7 2026-09-18 -CPD-25428 SMILE CN1C(=O)[C@@]23CCCCN2C[C@@]11C[C@@]2(C([O-])=[NH+]c4c2ccc2OC(C)(C)C=COc42)C(C)(C)C1C3 C28H35N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-25428 InChI InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19?,26-,27+,28+/m0/s1 C28H35N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-25428 InChIKey KYKUTNUWXQVSSU-JRSJUERASA-N Marvin 26.1 7 2026-09-18 -CPD-25429 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=COc21)N=C4[O-] C27H33N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-25429 InChI InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25+,26-,27+/m0/s1 C27H33N3O4 0 Marvin 26.1 7 2026-09-18 -CPD-25429 InChIKey SGIZPBSMKAKPSO-QKHVDVHYSA-N Marvin 26.1 7 2026-09-18 -CPD-25430 SMILE C[C@@H]1CC[NH+]2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C C20H30N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-25430 InChI InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/p+1/t12-,13-,18-,19+,20+/m1/s1 C20H30N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-25430 InChIKey RTNMRJRMTGSUAE-DWPFRNKMSA-O Marvin 26.1 7 2026-09-18 -CPD-25431 SMILE CN1C(=O)C[C@]2(C[C@@]34C[NH+]5CCC[C@]5(C[C@H]3C2(C)C)C(=O)N4C)C1=O C19H28N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-25431 InChI InChI=1S/C19H27N3O3/c1-16(2)12-8-18-6-5-7-22(18)11-19(12,21(4)15(18)25)10-17(16)9-13(23)20(3)14(17)24/h12H,5-11H2,1-4H3/p+1/t12-,17-,18-,19+/m0/s1 C19H28N3O3 1 Marvin 26.1 7 2026-09-18 -CPD-25431 InChIKey OIZZXOCTAZZJQV-OZOSWLFCSA-O Marvin 26.1 7 2026-09-18 -CPD-25432 SMILE C[C@H]1CC[NH+]2C[C@]34C[C@]5(CC([O-])=NC5=O)C(C)(C)[C@@H]3C[C@]12C(=O)N4C C19H27N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25432 InChI InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1 C19H27N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25432 InChIKey LXDQBSJJUVATBH-IAEISPRFSA-N Marvin 26.1 7 2026-09-18 -CPD-25433 SMILE C[C@H]1CCC[C@@]23CC4C(C)(C)[C@]5(C[C@]4(C[NH+]12)N=C3[O-])C([O-])=[NH+]c1c5cccc1CC=C(C)C C28H37N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-25433 InChI InChI=1S/C28H37N3O2/c1-17(2)11-12-19-9-6-10-20-22(19)29-24(33)28(20)15-26-16-31-18(3)8-7-13-27(31,23(32)30-26)14-21(26)25(28,4)5/h6,9-11,18,21H,7-8,12-16H2,1-5H3,(H,29,33)(H,30,32)/t18-,21?,26+,27-,28-/m0/s1 C28H37N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-25433 InChIKey OFVLVORZFFTHHV-OJLVKCQKSA-N Marvin 26.1 7 2026-09-18 -CPD-25434 SMILE CC1(C)[C@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C26H28N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25434 InChI InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/p-1/t17-,24+,25+,26+/m1/s1 C26H28N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25434 InChIKey RNWRZMCJFWSZOX-XRNKBYASSA-M Marvin 26.1 7 2026-09-18 -CPD-25435 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@]5(CNc6c5ccc5OC(C)(C)C=COc65)CC14C[NH+]2CC[C@@]3(C)O C28H38N3O4 1 Marvin 26.1 7 2026-09-18 -CPD-25435 InChI InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/t19-,25+,26-,27?,28?/m0/s1 C28H38N3O4 1 Marvin 26.1 7 2026-09-18 -CPD-25435 InChIKey DYVLXWPZFQQUIU-BUWOMYMCSA-O Marvin 26.1 7 2026-09-18 -CPD-25436 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C27H33N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25436 InChI InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 C27H33N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-25436 InChIKey MEDWEEBWLKOHES-DWJNZRAMSA-N Marvin 26.1 7 2026-09-18 -CPD-25438 SMILE [Fe+3].C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38FeN5O11 2 Marvin 26.1 7 2026-09-18 -CPD-25438 InChI InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-1/t18-,19+,26+,27-;/m0./s1 C35H38FeN5O11 2 Marvin 26.1 7 2026-09-18 -CPD-25438 InChIKey XCZXQZJLNMPXIV-VBIAIPROSA-M Marvin 26.1 7 2026-09-18 -CPD-25439 SMILE CC([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-18 -CPD-25439 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1 C8H12N 1 Marvin 26.1 7 2026-09-18 -CPD-25439 InChIKey RQEUFEKYXDPUSK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25440 SMILE CC(=O)c1c(F)c(F)c(F)c(F)c1F C8H3F5O 0 Marvin 26.1 7 2026-09-18 -CPD-25440 InChI InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3 C8H3F5O 0 Marvin 26.1 7 2026-09-18 -CPD-25440 InChIKey FBGHCYZBCMDEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25441 SMILE C[C@H](O)c1c(F)c(F)c(F)c(F)c1F C8H5F5O 0 Marvin 26.1 7 2026-09-18 -CPD-25441 InChI InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3/t2-/m0/s1 C8H5F5O 0 Marvin 26.1 7 2026-09-18 -CPD-25441 InChIKey WYUNHWKTLDBPLE-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD-25443 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-25443 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-25443 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -CPD-25444 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)CCCC[C@H]3CCSS3)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25444 InChI InChI=1S/C29H39N7O15P2S2/c30-25-20-27(33-13-32-25)36(14-34-20)28-23(40)21(38)17(48-28)11-46-52(42,43)51-53(44,45)47-12-18-22(39)24(29(49-18)35-8-3-4-15(10-35)26(31)41)50-19(37)6-2-1-5-16-7-9-54-55-16/h3-4,8,10,13-14,16-18,21-24,28-29,38-40H,1-2,5-7,9,11-12H2,(H5-,30,31,32,33,41,42,43,44,45)/p-1/t16-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1 C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-25444 InChIKey QPJDUJITYPACRF-LETNITOQSA-M Marvin 26.1 7 2026-09-18 -CPD-25445 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25445 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25445 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-18 -CPD-25446 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)C=O C4H7O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25446 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/p-1/t3-,4+/m0/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25446 InChIKey PJVQIWBXSIOYLU-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 -CPD-25447 SMILE OCC(=O)[C@H](O)CS([O-])(=O)=O C4H7O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25447 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/p-1/t4-/m1/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25447 InChIKey IBQFBVHKUPRSDO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-25448 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25448 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25448 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-18 -CPD-25450 SMILE CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC C22H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-25450 InChI InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 C22H42O4 0 Marvin 26.1 7 2026-09-18 -CPD-25450 InChIKey SAOKZLXYCUGLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25451 SMILE CCCCCCCC\C=C/CCCCCCCCO C18H36O 0 Marvin 26.1 7 2026-09-18 -CPD-25451 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- C18H36O 0 Marvin 26.1 7 2026-09-18 -CPD-25451 InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-25452 SMILE CSCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-25452 InChI InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-25452 InChIKey FBAHJDMPCMAQDG-RITPCOANSA-M Marvin 26.1 7 2026-09-18 -CPD-25453 SMILE C[C@@H]([NH2+][C@@H](CC1CCCCC1)C([O-])=O)C([O-])=O C12H20NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25453 InChI InChI=1S/C12H21NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h8-10,13H,2-7H2,1H3,(H,14,15)(H,16,17)/p-1/t8-,10+/m1/s1 C12H20NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25453 InChIKey PTCATLFBPLNPAH-SCZZXKLOSA-M Marvin 26.1 7 2026-09-18 -CPD-25455 SMILE C[C@H]([NH3+])CCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25455 InChI InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25455 InChIKey ABSTXSZPGHDTAF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-25458 SMILE CCCC(C)[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-18 -CPD-25458 InChI InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-18 -CPD-25458 InChIKey IGEIPFLJVCPEKU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25459 SMILE CC1CCCCC1=O C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25459 InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25459 InChIKey LFSAPCRASZRSKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25460 SMILE CC1CCC(=O)CC1 C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25460 InChI InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25460 InChIKey VGVHNLRUAMRIEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25461 SMILE CC1CCCC1=O C6H10O 0 Marvin 26.1 7 2026-09-18 -CPD-25461 InChI InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 C6H10O 0 Marvin 26.1 7 2026-09-18 -CPD-25461 InChIKey ZIXLDMFVRPABBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25462 SMILE CCC(C)C(C)=O C6H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25462 InChI InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 C6H12O 0 Marvin 26.1 7 2026-09-18 -CPD-25462 InChIKey UIHCLUNTQKBZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25463 SMILE CC(=O)CCO C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-25463 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-25463 InChIKey LVSQXDHWDCMMRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25464 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 -CPD-25464 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-18 -CPD-25464 InChIKey CIORWBWIBBPXCG-SXZCQOKQSA-H Marvin 26.1 7 2026-09-18 -CPD-25465 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 -CPD-25465 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-18 -CPD-25465 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-18 -CPD-25466 SMILE COC(=O)CC(N=C([O-])C(N=C([O-])C(NC1=NCC(=O)N2CCC(C)C2C([O-])=NC(C(C)C)C([O-])=[NH+]C1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1 C42H59N8O7S -3 Marvin 26.1 7 2026-09-18 -CPD-25466 InChI InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/p-3 C42H59N8O7S -3 Marvin 26.1 7 2026-09-18 -CPD-25466 InChIKey KSIZLOPUXFSFNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-25467 SMILE C[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H]([NH3+])C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-25467 InChI InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD-25467 InChIKey NSGOABPZARPCFM-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 -CPD-25468 SMILE CC[C@H](C)[C@H](N=C(O)c1nc(oc1C)-c1nc(oc1C)-c1csc(n1)-c1nc(oc1C)-c1csc(n1)[C@H](CCCNC(N)=[NH2+])N(C)C)C([O-])=N[C@@H]([C@@H](C)CC)c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=N[C@@H]([C@@H](C)O1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-18 -CPD-25468 InChI InChI=1S/C63H69N17O13S2/c1-11-28(3)43(74-51(83)46-31(6)93-59(77-46)47-32(7)91-56(78-47)41-27-95-61(73-41)48-33(8)92-57(79-48)40-26-94-60(72-40)42(80(9)10)19-16-20-66-63(64)65)49(81)75-44(29(4)12-2)58-71-38(24-89-58)54-69-36(22-87-54)52-68-37(23-86-52)53-70-39(25-88-53)55-76-45(30(5)90-55)50(82)67-35(62(84)85)21-34-17-14-13-15-18-34/h13-15,17-18,22-30,35,42-45H,11-12,16,19-21H2,1-10H3,(H,67,82)(H,74,83)(H,75,81)(H,84,85)(H4,64,65,66)/p-2/t28-,29-,30+,35-,42-,43-,44-,45-/m0/s1 C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-18 -CPD-25468 InChIKey SKALCVOFYPVXLA-UCYFTIMGSA-L Marvin 26.1 7 2026-09-18 -CPD-25469 SMILE [NH3+][C@@H](SCC([O-])=O)C([O-])=O C4H6NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-25469 InChI InChI=1S/C4H7NO4S/c5-3(4(8)9)10-1-2(6)7/h3H,1,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H6NO4S -1 Marvin 26.1 7 2026-09-18 -CPD-25469 InChIKey FDUUQONQQWJTKJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD-25473 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25473 InChI InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25473 InChIKey RIUDRKHGFDAKPO-WWWYWCMOSA-M Marvin 26.1 7 2026-09-18 -CPD-25474 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H65N5O8S -2 Marvin 26.1 7 2026-09-18 -CPD-25474 InChI InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/p-2/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1 C44H65N5O8S -2 Marvin 26.1 7 2026-09-18 -CPD-25474 InChIKey ZSYPDXOLYNZQGO-RNTANXHRSA-L Marvin 26.1 7 2026-09-18 -CPD-25475 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)C C44H66N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25475 InChI InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/p-1/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1 C44H66N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25475 InChIKey OIRVOJCFIYCVDL-ADWUXKIFSA-M Marvin 26.1 7 2026-09-18 -CPD-25476 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C C48H74N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25476 InChI InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/p-1/b30-24+/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1 C48H74N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25476 InChIKey OFUDGDJEKOUEKG-MBNNSLKJSA-M Marvin 26.1 7 2026-09-18 -CPD-25477 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2 C43H64N5O7S -1 Marvin 26.1 7 2026-09-18 -CPD-25477 InChI InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/p-1/b16-12-/t27-,28-,29-,31+,33-,34-,35-,38-/m0/s1 C43H64N5O7S -1 Marvin 26.1 7 2026-09-18 -CPD-25477 InChIKey RDPZVJUUVDDQSB-OFFCBBCOSA-M Marvin 26.1 7 2026-09-18 -CPD-25480 SMILE CC\C=C/C\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25480 InChI InChI=1S/C22H30O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,9-15,18,20-21H,2,5,8,16-17,19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25480 InChIKey FFAHMRSFNLJTHE-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 -CPD-25481 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 -CPD-25481 InChI InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 -CPD-25481 InChIKey NWYKIASJHFGEAN-CPMAONNBSA-J Marvin 26.1 7 2026-09-18 -CPD-25482 SMILE CC\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25482 InChI InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25482 InChIKey XLYRHVKBJYDBOS-JTFGAIIUSA-M Marvin 26.1 7 2026-09-18 -CPD-25483 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 -CPD-25483 InChI InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-18 -CPD-25483 InChIKey RYALZZFZNGJXAF-BQBCQESNSA-J Marvin 26.1 7 2026-09-18 -CPD-25484 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 -CPD-25484 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-18 -CPD-25484 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-18 -CPD-25486 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25486 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25486 InChIKey IYPGULUSNSBANC-VPNHEHDPSA-M Marvin 26.1 7 2026-09-18 -CPD-25487 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25487 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25487 InChIKey OAGAUECBCOAGOL-OUKOMXQNSA-M Marvin 26.1 7 2026-09-18 -CPD-25489 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-25489 InChI InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-25489 InChIKey WUKLNYKELYBPSU-WRSKGJTLSA-L Marvin 26.1 7 2026-09-18 -CPD-25490 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-25490 InChI InChI=1S/C25H37NO5S/c1-2-3-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-10-8-6-4-5-7-9-11-13-16-19-24(28)29/h3,5-8,10-15,18,21-23,27H,2,4,9,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-25490 InChIKey GFHRZNBJDWPKHL-FIIKIIMFSA-M Marvin 26.1 7 2026-09-18 -CPD-25491 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-25491 InChI InChI=1S/C27H40N2O6S/c1-2-3-4-5-11-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-9-7-6-8-10-13-16-19-25(31)32/h3-4,6-7,9-15,18,22-24,30H,2,5,8,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-25491 InChIKey CPBQPRBQBDLLLA-VZUSUAOUSA-L Marvin 26.1 7 2026-09-18 -CPD-25492 SMILE CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-25492 InChI InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-25492 InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-M Marvin 26.1 7 2026-09-18 -CPD-25493 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C32H43N3O10S -4 Marvin 26.1 7 2026-09-18 -CPD-25493 InChI InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/p-4/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t23-,24-,25-,26-,27+/m0/s1 C32H43N3O10S -4 Marvin 26.1 7 2026-09-18 -CPD-25493 InChIKey ISXZTIZZJJNZGD-OWUNPOTOSA-J Marvin 26.1 7 2026-09-18 -CPD-25494 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C27H38N2O7S -2 Marvin 26.1 7 2026-09-18 -CPD-25494 InChI InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/p-2/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t21-,22-,23-,24+/m0/s1 C27H38N2O7S -2 Marvin 26.1 7 2026-09-18 -CPD-25494 InChIKey RJHKUGKYEOVVKD-ODERTVPDSA-L Marvin 26.1 7 2026-09-18 -CPD-25495 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C25H36NO6S -1 Marvin 26.1 7 2026-09-18 -CPD-25495 InChI InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/p-1/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t20-,21-,22-,23+/m0/s1 C25H36NO6S -1 Marvin 26.1 7 2026-09-18 -CPD-25495 InChIKey XNFVDGDQGGSJGD-MSOKZUNSSA-M Marvin 26.1 7 2026-09-18 -CPD-25496 SMILE CC\C=C/C\C=C/C[C@H](O)[C@@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25496 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25496 InChIKey ALWYOLKNLLFCAY-WGHUZSCTSA-M Marvin 26.1 7 2026-09-18 -CPD-25497 SMILE OCC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25497 InChI InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/p-1/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25497 InChIKey RXZULUQRGUAOLG-OCDBVANQSA-M Marvin 26.1 7 2026-09-18 -CPD-25499 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25499 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25499 InChIKey CRDZYJSQHCXHEG-ZVWIYTGYSA-M Marvin 26.1 7 2026-09-18 -CPD-255 SMILE C[C@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-255 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-255 InChIKey ROWKJAVDOGWPAT-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-25501 SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25501 InChI InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+/t15-,16-,17+/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25501 InChIKey BWLQUNFALXKBSJ-ZVWIDNOQSA-M Marvin 26.1 7 2026-09-18 -CPD-25502 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25502 InChI InChI=1S/C22H32O5/c1-2-3-10-17-21(27-26)18-13-8-6-4-5-7-11-15-20(23)16-12-9-14-19-22(24)25/h3,5-8,10-13,15-16,18,20-21,23,26H,2,4,9,14,17,19H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,10-3-,15-11+,16-12-,18-13+/t20-,21+/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25502 InChIKey VRJXHBLWNTXNRR-YZSZOWCOSA-M Marvin 26.1 7 2026-09-18 -CPD-25503 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C=C/[C@H](C\C=C/C\C=C/CCC([O-])=O)OO C22H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-25503 InChI InChI=1S/C22H32O6/c1-2-3-10-15-20(27-25)17-12-8-9-13-18-21(28-26)16-11-6-4-5-7-14-19-22(23)24/h3,5-13,17-18,20-21,25-26H,2,4,14-16,19H2,1H3,(H,23,24)/p-1/b7-5-,9-8-,10-3-,11-6-,17-12+,18-13+/t20-,21-/m0/s1 C22H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-25503 InChIKey ALQAYVWWNWCFEN-XLBFCUQGSA-M Marvin 26.1 7 2026-09-18 -CPD-25504 SMILE CO[C@@H](CC\C=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C22H33NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25504 InChI InChI=1S/C22H33NOS/c1-4-13-20(24-3)15-12-10-8-6-5-7-9-11-14-19-17-25-22(23-19)21-16-18(21)2/h4-6,8,10-11,14,18-21H,1,7,9,12-13,15-17H2,2-3H3/b6-5+,10-8+,14-11-/t18-,19+,20+,21+/m0/s1 C22H33NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25504 InChIKey SSJXRCYFOOLEKV-LIWDSGMWSA-N Marvin 26.1 7 2026-09-18 -CPD-25505 SMILE CO[C@H](CC\C(C)=C/C=C/CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25505 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12-/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25505 InChIKey LUEYTMPPCOCKBX-GMZZFSLLSA-N Marvin 26.1 7 2026-09-18 -CPD-25506 SMILE CCC(=O)C[C@H](CC\C=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)OC C23H35NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-25506 InChI InChI=1S/C23H35NO2S/c1-4-20(25)16-21(26-3)14-12-10-8-6-5-7-9-11-13-19-17-27-23(24-19)22-15-18(22)2/h5-6,8,10-11,13,18-19,21-22H,4,7,9,12,14-17H2,1-3H3/b6-5+,10-8+,13-11-/t18-,19+,21-,22+/m0/s1 C23H35NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-25506 InChIKey AVQWMIOFPQCRNF-KZRPKRKKSA-N Marvin 26.1 7 2026-09-18 -CPD-25507 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/c1csc(n1)[C@@H]1C[C@@H]1C)CC=C C23H33NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25507 InChI InChI=1S/C23H33NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,17,19,21-22H,1,6,8,11,14-16H2,2-4H3/b9-7+,13-10-,18-12+/t19-,21+,22+/m0/s1 C23H33NOS 0 Marvin 26.1 7 2026-09-18 -CPD-25507 InChIKey ZZKINJGJVILFOW-QVLCYIIKSA-N Marvin 26.1 7 2026-09-18 -CPD-25508 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25508 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25508 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-25509 SMILE C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc(n2)[C@@H](OC(C)=O)C(C)(C)OC(=O)c2csc(n2)[C@@H](OC1=O)C(C)(C)O C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-18 -CPD-25509 InChI InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1 C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-18 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-CPD-25512 InChI InChI=1S/C22H26O4/c1-5-6-7-8-14-12-17-19(20(23)18(14)21(24)25)15-11-13(2)9-10-16(15)22(3,4)26-17/h9-12,23H,5-8H2,1-4H3,(H,24,25)/p-1 C22H25O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25512 InChIKey KXKOBIRSQLNUPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25513 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[C@@H](O)[C@H]1O C19H23N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-25513 InChI InChI=1S/C19H23N6O9P/c20-11(5-9-1-3-10(26)4-2-9)19(29)34-35(30,31)32-6-12-14(27)15(28)18(33-12)25-8-24-13-16(21)22-7-23-17(13)25/h1-4,7-8,11-12,14-15,18,26-28H,5-6,20H2,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1 C19H23N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-25513 InChIKey NFCVQVDMLQEZAK-URQYDQELSA-N Marvin 26.1 7 2026-09-18 -CPD-25514 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@@H]2CSC(=N2)C(C)(C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C45H70N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25514 InChI InChI=1S/C45H71N5O8S/c1-13-28(3)38-41(55)50-22-14-15-34(50)42(56)58-36(44(5,6)7)24-27(2)23-35(51)45(8,9)43-46-31(26-59-43)18-21-37(52)47-33(25-30-16-19-32(57-12)20-17-30)40(54)48(10)29(4)39(53)49(38)11/h16-17,19-20,27-29,31,33-36,38,51H,13-15,18,21-26H2,1-12H3,(H,47,52)/p-1/t27-,28-,29-,31+,33-,34-,35-,36-,38-/m0/s1 C45H70N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25514 InChIKey HTKROCJPURXVPK-IAOVDVQPSA-M Marvin 26.1 7 2026-09-18 -CPD-25515 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25515 InChI InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/p-1/b27-22+/t25-,26-,28-,29-,30-,32-,34-,35-,36-,37-/m0/s1 C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25515 InChIKey BAYCKSGCVUIVNR-FQASXUTMSA-M Marvin 26.1 7 2026-09-18 -CPD-25516 SMILE COc1ccc(C[C@@H]2\N=C(\[O-])/C(/C)=C/[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C2=O)C(C)(C)C)cc1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25516 InChI InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/p-1/b26-21+/t25-,27-,28-,29-,31-,33-,34-,35-,36-/m0/s1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25516 InChIKey QYPABEUQMXOENV-YLJKECJHSA-M Marvin 26.1 7 2026-09-18 -CPD-25517 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCCN2C1=O)C(C)(C)C C46H70N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25517 InChI InChI=1S/C46H71N5O8S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)59-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-60-41)24-29(4)40(53)48-35(25-32-17-19-34(58-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/p-1/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-/m0/s1 C46H70N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25517 InChIKey VCMQMWKGIHWSPX-QYNQZOJXSA-M Marvin 26.1 7 2026-09-18 -CPD-25518 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CS(=O)C(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCCN2C1=O)C(C)(C)C C46H70N5O9S -1 Marvin 26.1 7 2026-09-18 -CPD-25518 InChI InChI=1S/C46H71N5O9S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)60-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-61(41)58)24-29(4)40(53)48-35(25-32-17-19-34(59-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/p-1/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-,61?/m0/s1 C46H70N5O9S -1 Marvin 26.1 7 2026-09-18 -CPD-25518 InChIKey WSCGPXXBHMUUJG-JIEAKOEKSA-M Marvin 26.1 7 2026-09-18 -CPD-25519 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-18 -CPD-25519 InChI 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C56H114O8P -1 Marvin 26.1 7 2026-09-18 -CPD-25559 InChIKey QAURTGQJTXIUIK-FTRMTNLNSA-M Marvin 26.1 7 2026-09-18 -CPD-25560 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H117O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-25560 InChI InChI=1S/C59H120O14P2/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-69-41-53(42-71-75(67,68)73-59-56(62)54(60)55(61)58(57(59)63)72-74(64,65)66)70-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-63H,13-42H2,1-12H3,(H,67,68)(H2,64,65,66)/p-3/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59+/m1/s1 C59H117O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-25560 InChIKey VAHJUAWEONMETI-WPKHGUNHSA-K Marvin 26.1 7 2026-09-18 -CPD-25561 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H118O11P -1 Marvin 26.1 7 2026-09-18 -CPD-25561 InChI InChI=1S/C59H119O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-64H,13-42H2,1-12H3,(H,65,66)/p-1/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,55-,56+,57-,58-,59-/m1/s1 C59H118O11P -1 Marvin 26.1 7 2026-09-18 -CPD-25561 InChIKey QOSPLQZCACBVCZ-IWWSLJQCSA-M Marvin 26.1 7 2026-09-18 -CPD-25562 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C56H113NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-25562 InChI InChI=1S/C56H114NO8P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-62-41-54(42-64-66(60,61)65-43-55(57)56(58)59)63-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4/h44-55H,13-43,57H2,1-12H3,(H,58,59)(H,60,61)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+/m1/s1 C56H113NO8P -1 Marvin 26.1 7 2026-09-18 -CPD-25562 InChIKey DTSLXIJNDQRNQE-GUSLRPCMSA-M Marvin 26.1 7 2026-09-18 -CPD-25563 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C65H128O16P -1 Marvin 26.1 7 2026-09-18 -CPD-25563 InChI InChI=1S/C65H129O16P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-82(74,75)81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1 C65H128O16P -1 Marvin 26.1 7 2026-09-18 -CPD-25563 InChIKey BPRLMRWBDQIVIO-NNQXAYKWSA-M Marvin 26.1 7 2026-09-18 -CPD-25564 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H108O3 0 Marvin 26.1 7 2026-09-18 -CPD-25564 InChI InChI=1S/C53H108O3/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-55-42-53(41-54)56-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-54H,13-42H2,1-12H3/t45-,46-,47-,48-,49-,50-,51-,52-,53-/m1/s1 C53H108O3 0 Marvin 26.1 7 2026-09-18 -CPD-25564 InChIKey XKYNJPDAIQTJIU-DZNKVTBOSA-N Marvin 26.1 7 2026-09-18 -CPD-25566 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C89H180O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-25566 InChI InChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/p-2/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-/m1/s1 C89H180O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD-25566 InChIKey SQGBWVNCNCINNV-MULSSDNYSA-L Marvin 26.1 7 2026-09-18 -CPD-25567 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25567 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25567 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-18 -CPD-25568 SMILE [NH3+]CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C14H22N7O6 1 Marvin 26.1 7 2026-09-18 -CPD-25568 InChI InChI=1S/C14H21N7O6/c15-1-6(24)20-7-9(25)10(26)14(27-11(7)5(23)2-22)21-13-8-12(17-3-16-8)18-4-19-13/h3-5,7,9-11,14,22-23,25-26H,1-2,15H2,(H,20,24)(H2,16,17,18,19,21)/p+1/t5?,7-,9-,10+,11+,14+/m1/s1 C14H22N7O6 1 Marvin 26.1 7 2026-09-18 -CPD-25568 InChIKey RQPZPBACKIEITH-FTYKUYFLSA-O Marvin 26.1 7 2026-09-18 -CPD-25569 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-25569 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4?,5-,7-,8+,9+,12+/m1/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-25569 InChIKey GJJCMVCAKHEDNS-XBIGDCHISA-P Marvin 26.1 7 2026-09-18 -CPD-25570 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)[C@@H]1O C12H17N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-25570 InChI InChI=1S/C12H17N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6-9,12,18-22H,1H2,(H2,13,14,15,16,17)/t4-,6-,7-,8-,9+,12-/m0/s1 C12H17N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-25570 InChIKey QEQUVSQCBHBKRN-MKDMGUKKSA-N Marvin 26.1 7 2026-09-18 -CPD-25571 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)C1=O C12H15N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-25571 InChI InChI=1S/C12H15N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6,8-9,12,18-20,22H,1H2,(H2,13,14,15,16,17)/t4-,6-,8-,9+,12-/m0/s1 C12H15N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-25571 InChIKey ATIUSBSXTRIVMF-URURVJGJSA-N Marvin 26.1 7 2026-09-18 -CPD-25572 SMILE [NH3+][C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@@H]1[C@@H](O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-25572 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4-,5+,7-,8-,9+,12-/m0/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-18 -CPD-25572 InChIKey GJJCMVCAKHEDNS-VXGTYFAISA-P Marvin 26.1 7 2026-09-18 -CPD-25573 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O13P -2 Marvin 26.1 7 2026-09-18 -CPD-25573 InChI InChI=1S/C17H26N5O13P/c23-1-5(24)13-10(27)9(26)11(28)16(35-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(29)8(25)6(34-17)2-33-36(30,31)32/h3-6,8-13,16-17,23-29H,1-2H2,(H,18,19,21)(H2,30,31,32)/p-2/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H24N5O13P -2 Marvin 26.1 7 2026-09-18 -CPD-25573 InChIKey TULJXKVAMXJXOY-BBFIELPJSA-L Marvin 26.1 7 2026-09-18 -CPD-25574 SMILE CC(C)CCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C24H38N7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25574 InChI InChI=1S/C24H39N7O7/c1-13(2)7-5-3-4-6-8-15(34)25-9-16(35)30-17-19(36)20(37)24(38-21(17)14(33)10-32)31-23-18-22(27-11-26-18)28-12-29-23/h11-14,17,19-21,24,32-33,36-37H,3-10H2,1-2H3,(H,25,34)(H,30,35)(H2,26,27,28,29,31)/p-1/t14?,17-,19-,20+,21+,24+/m1/s1 C24H38N7O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25574 InChIKey SMLXFJCTIQOKSN-RJGIDXRDSA-M Marvin 26.1 7 2026-09-18 -CPD-25575 SMILE CC(C)CCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25575 InChI InChI=1S/C29H49N7O7/c1-18(2)12-10-8-6-4-3-5-7-9-11-13-20(39)30-14-21(40)35-22-24(41)25(42)29(43-26(22)19(38)15-37)36-28-23-27(32-16-31-23)33-17-34-28/h16-19,22,24-26,29,37-38,41-42H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t19?,22-,24-,25+,26+,29+/m1/s1 C29H47N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25575 InChIKey RYDOEXKSBCAASM-CEYFGJJOSA-L Marvin 26.1 7 2026-09-18 -CPD-25576 SMILE CC(C)CCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C27H43N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25576 InChI InChI=1S/C27H45N7O7/c1-16(2)10-8-6-4-3-5-7-9-11-18(37)28-12-19(38)33-20-22(39)23(40)27(41-24(20)17(36)13-35)34-26-21-25(30-14-29-21)31-15-32-26/h14-17,20,22-24,27,35-36,39-40H,3-13H2,1-2H3,(H,28,37)(H,33,38)(H2,29,30,31,32,34)/p-2/t17?,20-,22-,23+,24+,27+/m1/s1 C27H43N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25576 InChIKey VAHDPBOZOHVIHK-UOYPEZNLSA-L Marvin 26.1 7 2026-09-18 -CPD-25577 SMILE CC(C)CCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C25H39N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25577 InChI InChI=1S/C25H41N7O7/c1-14(2)8-6-4-3-5-7-9-16(35)26-10-17(36)31-18-20(37)21(38)25(39-22(18)15(34)11-33)32-24-19-23(28-12-27-19)29-13-30-24/h12-15,18,20-22,25,33-34,37-38H,3-11H2,1-2H3,(H,26,35)(H,31,36)(H2,27,28,29,30,32)/p-2/t15?,18-,20-,21+,22+,25+/m1/s1 C25H39N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25577 InChIKey WMCYXLGIOMBJSQ-IYMMEZCXSA-L Marvin 26.1 7 2026-09-18 -CPD-25578 SMILE CC(C)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C28H45N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25578 InChI InChI=1S/C28H47N7O7/c1-17(2)11-9-7-5-3-4-6-8-10-12-19(38)29-13-20(39)34-21-23(40)24(41)28(42-25(21)18(37)14-36)35-27-22-26(31-15-30-22)32-16-33-27/h15-18,21,23-25,28,36-37,40-41H,3-14H2,1-2H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/p-2/t18?,21-,23-,24+,25+,28+/m1/s1 C28H45N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25578 InChIKey OKYOJGLFUUWHCF-ASVFFNPCSA-L Marvin 26.1 7 2026-09-18 -CPD-25579 SMILE CC(C)CCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C26H41N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25579 InChI InChI=1S/C26H43N7O7/c1-15(2)9-7-5-3-4-6-8-10-17(36)27-11-18(37)32-19-21(38)22(39)26(40-23(19)16(35)12-34)33-25-20-24(29-13-28-20)30-14-31-25/h13-16,19,21-23,26,34-35,38-39H,3-12H2,1-2H3,(H,27,36)(H,32,37)(H2,28,29,30,31,33)/p-2/t16?,19-,21-,22+,23+,26+/m1/s1 C26H41N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25579 InChIKey TZARPSUQVILBKK-FAQQXWHOSA-L Marvin 26.1 7 2026-09-18 -CPD-25580 SMILE CC(C)CCCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C31H51N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25580 InChI InChI=1S/C31H53N7O7/c1-20(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22(41)32-16-23(42)37-24-26(43)27(44)31(45-28(24)21(40)17-39)38-30-25-29(34-18-33-25)35-19-36-30/h18-21,24,26-28,31,39-40,43-44H,3-17H2,1-2H3,(H,32,41)(H,37,42)(H2,33,34,35,36,38)/p-2/t21?,24-,26-,27+,28+,31+/m1/s1 C31H51N7O7 -2 Marvin 26.1 7 2026-09-18 -CPD-25580 InChIKey CTJGZJZCMJFVRH-CKTWVKKRSA-L Marvin 26.1 7 2026-09-18 -CPD-25581 SMILE CCC(C)(O)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O8 -2 Marvin 26.1 7 2026-09-18 -CPD-25581 InChI InChI=1S/C29H49N7O8/c1-3-29(2,43)13-11-9-7-5-4-6-8-10-12-19(39)30-14-20(40)35-21-23(41)24(42)28(44-25(21)18(38)15-37)36-27-22-26(32-16-31-22)33-17-34-27/h16-18,21,23-25,28,37-38,41-43H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t18?,21-,23-,24+,25+,28+,29?/m1/s1 C29H47N7O8 -2 Marvin 26.1 7 2026-09-18 -CPD-25581 InChIKey FFUSGHGPWPDSNN-RNGSBXRZSA-L Marvin 26.1 7 2026-09-18 -CPD-25582 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H25N5O10 0 Marvin 26.1 7 2026-09-18 -CPD-25582 InChI InChI=1S/C17H25N5O10/c23-1-5(25)13-10(28)9(27)11(29)16(32-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(30)8(26)6(2-24)31-17/h3-6,8-13,16-17,23-30H,1-2H2,(H,18,19,21)/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H25N5O10 0 Marvin 26.1 7 2026-09-18 -CPD-25582 InChIKey CUMIVKORDLJILE-BBFIELPJSA-N Marvin 26.1 7 2026-09-18 -CPD-25583 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25583 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25583 InChIKey CNQSAAFHMXIHMM-RSBOJDKMSA-Q Marvin 26.1 7 2026-09-18 -CPD-25584 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25584 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11+,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25584 InChIKey JYXZRDSLDACSBF-RSRPBCJYSA-P Marvin 26.1 7 2026-09-18 -CPD-25585 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25585 InChI InChI=1S/C17H28N6O15P2/c18-5(1-24)13-10(27)9(26)12(29)17(36-13)37-40(32,33)38-39(30,31)34-2-6-8(25)11(28)16(35-6)23-4-22-7-14(19)20-3-21-15(7)23/h3-6,8-13,16-17,24-29H,1-2,18H2,(H,30,31)(H,32,33)(H2,19,20,21)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25585 InChIKey UCNPILQNBBVHBD-VBSXVZLESA-M Marvin 26.1 7 2026-09-18 -CPD-25586 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25586 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11-,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25586 InChIKey JYXZRDSLDACSBF-CEUUYEIXSA-P Marvin 26.1 7 2026-09-18 -CPD-25587 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25587 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25587 InChIKey CNQSAAFHMXIHMM-IABAJTGTSA-Q Marvin 26.1 7 2026-09-18 -CPD-25588 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25588 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25588 InChIKey UMXWTYBXHADELM-KSROKMQYSA-P Marvin 26.1 7 2026-09-18 -CPD-25589 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C7H18N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-25589 InChI InChI=1S/C7H16N2O3/c1-9-4-2-3(8)5(10)7(12)6(4)11/h3-7,9-12H,2,8H2,1H3/p+2/t3-,4+,5+,6-,7-/m1/s1 C7H18N2O3 2 Marvin 26.1 7 2026-09-18 -CPD-25589 InChIKey UVMKZRHHUOWSAC-VOQCIKJUSA-P Marvin 26.1 7 2026-09-18 -CPD-25590 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25590 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10+,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-18 -CPD-25590 InChIKey UMXWTYBXHADELM-BAFSKJBISA-P Marvin 26.1 7 2026-09-18 -CPD-25594 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)CO)[C@@H](O)[C@H]1O C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25594 InChI InChI=1S/C17H25N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-4,6,8-13,16-17,23,25-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25594 InChIKey WCIFRPRZMWLHOV-YQFBQSRDSA-M Marvin 26.1 7 2026-09-18 -CPD-25595 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25595 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25595 InChIKey KMSFWBYFWSKGGR-VBSXVZLESA-M Marvin 26.1 7 2026-09-18 -CPD-25596 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25596 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25596 InChIKey KMEJCSKJXSBBAN-IPQSZEQASA-L Marvin 26.1 7 2026-09-18 -CPD-25597 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25597 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25597 InChIKey LMTGTTLGDUACSJ-IPQSZEQASA-J Marvin 26.1 7 2026-09-18 -CPD-25598 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25598 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25598 InChIKey SDADNVAZGVDAIM-ZMKYHYQQSA-L Marvin 26.1 7 2026-09-18 -CPD-25599 SMILE [NH3+]C(CO)C(O)C(O)C(O)C(O)C([O-])=O C7H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25599 InChI InChI=1S/C7H15NO7/c8-2(1-9)3(10)4(11)5(12)6(13)7(14)15/h2-6,9-13H,1,8H2,(H,14,15) C7H15NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25599 InChIKey VPLLYEXGSJYTJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-256 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-256 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-18 -CPD-256 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25601 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25601 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3-,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -CPD-25601 InChIKey SDADNVAZGVDAIM-ARESDKQHSA-L Marvin 26.1 7 2026-09-18 -CPD-25603 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25603 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9-,10+,11-,12+,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-18 -CPD-25603 InChIKey KMSFWBYFWSKGGR-HCWKHVHDSA-M Marvin 26.1 7 2026-09-18 -CPD-25604 SMILE [NH3+][C@H](CO)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C19H40N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25604 InChI InChI=1S/C19H37N3O13/c20-4-1-5(21)9(26)16(8(4)25)34-19-14(31)17(10(27)7(3-24)32-19)35-18-13(30)11(28)12(29)15(33-18)6(22)2-23/h4-19,23-31H,1-3,20-22H2/p+3/t4-,5+,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17+,18-,19+/m1/s1 C19H40N3O13 3 Marvin 26.1 7 2026-09-18 -CPD-25604 InChIKey ZUUBXCRWAPMEHE-LGWDZFHWSA-Q Marvin 26.1 7 2026-09-18 -CPD-25605 SMILE 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Marvin 26.1 7 2026-09-18 -CPD-25607 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-18 -CPD-25608 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25608 InChI InChI=1S/C34H35ClN2O11/c1-16(2)8-9-17-15-18(10-12-21(17)38)30(41)37-24-25(39)19-11-13-22(23(35)27(19)46-32(24)43)45-33-26(40)28(29(44-5)34(3,4)48-33)47-31(42)20-7-6-14-36-20/h6-8,10-15,26,28-29,33,36,38-40H,9H2,1-5H3,(H,37,41)/p-1/t26-,28+,29-,33-/m1/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25608 InChIKey PKUNXGQLUGXWJB-ZQZBKPNISA-M Marvin 26.1 7 2026-09-18 -CPD-25609 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-25609 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-18 -CPD-25609 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-18 -CPD-25610 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25610 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25610 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25612 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 -CPD-25612 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-18 -CPD-25612 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-18 -CPD-25613 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3OC(=O)c3ccc(C)[nH]3)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25613 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)27(19)46-32(24)44)45-33-28(26(40)29(41)34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26,28-29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,28+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25613 InChIKey REOCBGYLKWEBNJ-DBPUXHPHSA-M Marvin 26.1 7 2026-09-18 -CPD-25614 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](OC(=O)c4ccc(C)[nH]4)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25614 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)28(19)46-32(24)44)45-33-27(41)26(40)29(34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26-27,29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,27+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25614 InChIKey MYVSUSHBUMLABM-ALEUWEQBSA-M Marvin 26.1 7 2026-09-18 -CPD-25615 SMILE CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25615 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-29(27(41)30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30+,34+/m0/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-18 -CPD-25615 InChIKey XLPWSBICWKRAJL-XGFBUNCHSA-M Marvin 26.1 7 2026-09-18 -CPD-25616 SMILE CON1C=C(C2=C([C@H]3[C@H](C)CCC[C@H]3[C@@H](O2)\C=C\C)C1=O)c1ccccc1 C23H27NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25616 InChI InChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1 C23H27NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25616 InChIKey ORZSZSIBAZFLLT-NGNDUIQYSA-N Marvin 26.1 7 2026-09-18 -CPD-25617 SMILE C\C=C\[C@@H]1OC2=C([C@H]3[C@H](C)CCC[C@@H]13)C(=O)N([O-])C=C2c1ccccc1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25617 InChI InChI=1S/C22H24NO3/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(26-18)17(13-23(25)22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3/q-1/b8-3+/t14-,16+,18+,19+/m1/s1 C22H24NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25617 InChIKey FJMMZKQFUHYDPJ-XOUBBZGBSA-N Marvin 26.1 7 2026-09-18 -CPD-25618 SMILE C\C=C\[C@@H]1Oc2c(cnc(O)c2[C@H]2[C@H](C)CCC[C@@H]12)-c1ccccc1 C22H25NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25618 InChI InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m1/s1 C22H25NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25618 InChIKey ZBTREMSWPKVXFU-XOUBBZGBSA-N Marvin 26.1 7 2026-09-18 -CPD-25619 SMILE C\C=C\C=C\CCC[C@@H](C)C(O)c1c(O)ncc(-c2ccccc2)c1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25619 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16,20,24H,7,9,12H2,1-2H3,(H2,23,25,26)/p-1/b4-3+,6-5+/t16-,20?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25619 InChIKey DNOISWJNKBCDIP-FZXANCPKSA-M Marvin 26.1 7 2026-09-18 -CPD-25620 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)c1c(O)ncc(-c2ccccc2)c1O C22H25NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25620 InChI InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m1/s1 C22H25NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25620 InChIKey YJRUCHHILBSMDC-CJWQODIFSA-N Marvin 26.1 7 2026-09-18 -CPD-25621 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)C1=C(O)C(Cc2ccccc2)N=C1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25621 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(23-22(19)26)15-17-13-10-8-11-14-17/h3-6,8,10-11,13-14,16,18,25H,7,9,12,15H2,1-2H3,(H,23,26)/p-1/b4-3+,6-5+/t16-,18?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25621 InChIKey HHYRWQIYNYVVFQ-BDJWJVTGSA-M Marvin 26.1 7 2026-09-18 -CPD-25622 SMILE CCC(CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-25622 InChI InChI=1S/C21H22NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26H,3,12H2,1-2H3/q-1/b9-4+,13-10+ C21H22NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-25622 InChIKey BIMLTJAPLUPLKW-HTKXOECOSA-N Marvin 26.1 7 2026-09-18 -CPD-25623 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C([O-])=O C22H35O19 -1 Marvin 26.1 7 2026-09-18 -CPD-25623 InChI InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19?,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-18 -CPD-25623 InChIKey DWUMRQPTCMDVJD-NREUCUKASA-M Marvin 26.1 7 2026-09-18 -CPD-25624 SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-18 -CPD-25624 InChI 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InChI=1S/C24H32N2O9/c1-6-15-21(35-18(28)10-12(2)3)14(5)34-24(32)19(13(4)33-23(15)31)26-22(30)16-8-7-9-17(20(16)29)25-11-27/h7-9,11-15,19,21,29H,6,10H2,1-5H3,(H,25,27)(H,26,30)/t13-,14+,15-,19+,21+/m1/s1 C24H32N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25656 InChIKey UYYBNWFGENCEMV-PLCCHYODSA-N Marvin 26.1 7 2026-09-18 -CPD-25657 SMILE CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25657 InChI InChI=1S/C23H30N2O9/c1-6-14-19(34-21(29)11(2)3)13(5)33-23(31)17(12(4)32-22(14)30)25-20(28)15-8-7-9-16(18(15)27)24-10-26/h7-14,17,19,27H,6H2,1-5H3,(H,24,26)(H,25,28)/t12-,13+,14-,17+,19+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25657 InChIKey PXBKZBZWFCFZDD-GEWQEOBGSA-N Marvin 26.1 7 2026-09-18 -CPD-25658 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CC C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25658 InChI InChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25658 InChIKey XGXWTVAUUWDQJF-OFTBXTHCSA-N Marvin 26.1 7 2026-09-18 -CPD-25659 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C26H36N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25659 InChI InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25659 InChIKey ZFUIXKUZSFLVKA-GNEWFCMESA-N Marvin 26.1 7 2026-09-18 -CPD-25660 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C26H36N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25660 InChI InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25660 InChIKey KZVGUKWFPHOOQA-PDPGNHKXSA-N Marvin 26.1 7 2026-09-18 -CPD-25661 SMILE CC[C@H](C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25661 InChI InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25661 InChIKey QPFFQZIETBZFRR-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-18 -CPD-25662 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25662 InChI InChI=1S/C27H38N2O9/c1-14(2)10-11-19-24(38-21(31)12-15(3)4)17(6)37-27(35)22(16(5)36-26(19)34)29-25(33)18-8-7-9-20(23(18)32)28-13-30/h7-9,13-17,19,22,24,32H,10-12H2,1-6H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25662 InChIKey HLEQYMYKLIYQRC-GFRRLMGDSA-N Marvin 26.1 7 2026-09-18 -CPD-25663 SMILE CCCC[C@@H]1[C@@H](OC(=O)Cc2ccccc2)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H34N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25663 InChI InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)/t17-,18+,21-,24+,26+/m1/s1 C29H34N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25663 InChIKey NAEDADOYRYAJDM-IEWGJKFXSA-N Marvin 26.1 7 2026-09-18 -CPD-25664 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25664 InChI InChI=1S/C29H42N2O9/c1-7-16(3)11-9-13-21-25(40-27(35)17(4)8-2)19(6)39-29(37)23(18(5)38-28(21)36)31-26(34)20-12-10-14-22(24(20)33)30-15-32/h10,12,14-19,21,23,25,33H,7-9,11,13H2,1-6H3,(H,30,32)(H,31,34)/t16?,17-,18+,19-,21+,23-,25-/m0/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25664 InChIKey QYJNUSICZJHTEF-HROUBHCCSA-N Marvin 26.1 7 2026-09-18 -CPD-25665 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25665 InChI InChI=1S/C29H42N2O9/c1-7-17(4)10-8-12-21-26(40-23(33)14-16(2)3)19(6)39-29(37)24(18(5)38-28(21)36)31-27(35)20-11-9-13-22(25(20)34)30-15-32/h9,11,13,15-19,21,24,26,34H,7-8,10,12,14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25665 InChIKey YXZLZAVRRMHLGE-VTJCBYAASA-N Marvin 26.1 7 2026-09-18 -CPD-25666 SMILE CCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25666 InChI InChI=1S/C27H38N2O9/c1-6-7-9-19-24(38-21(31)13-12-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-10-8-11-20(23(18)32)28-14-30/h8,10-11,14-17,19,22,24,32H,6-7,9,12-13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25666 InChIKey NYXCKHTXGGQENJ-GFRRLMGDSA-N Marvin 26.1 7 2026-09-18 -CPD-25667 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25667 InChI InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25667 InChIKey WYUGOGXYPNANHL-SBOOETFBSA-N Marvin 26.1 7 2026-09-18 -CPD-25668 SMILE CCCC[C@@H]1[C@@H](OC(=O)CC(C)CCC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25668 InChI InChI=1S/C28H40N2O9/c1-6-8-11-20-25(39-22(32)14-16(3)10-7-2)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-9-13-21(24(19)33)29-15-31/h9,12-13,15-18,20,23,25,33H,6-8,10-11,14H2,1-5H3,(H,29,31)(H,30,34)/t16?,17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25668 InChIKey ZEXXMKULURKRLH-WJYIPEHTSA-N Marvin 26.1 7 2026-09-18 -CPD-25669 SMILE CCCC(C)CC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25669 InChI InChI=1S/C29H42N2O9/c1-7-9-17(4)14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-12-16(2)3)31-27(35)20-10-8-11-22(25(20)34)30-15-32/h8,10-11,15-19,21,24,26,34H,7,9,12-14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25669 InChIKey VTMILIGIOAKPON-VTJCBYAASA-N Marvin 26.1 7 2026-09-18 -CPD-25670 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25670 InChI InChI=1S/C29H42N2O9/c1-6-7-8-9-11-21-26(40-23(33)15-14-17(2)3)19(5)39-29(37)24(18(4)38-28(21)36)31-27(35)20-12-10-13-22(25(20)34)30-16-32/h10,12-13,16-19,21,24,26,34H,6-9,11,14-15H2,1-5H3,(H,30,32)(H,31,35)/t18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25670 InChIKey JRUNAPYTQMZOTG-PZWIKUPZSA-N Marvin 26.1 7 2026-09-18 -CPD-25671 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C30H44N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25671 InChI InChI=1S/C30H44N2O9/c1-6-8-9-10-12-22-27(41-24(34)16-15-18(3)7-2)20(5)40-30(38)25(19(4)39-29(22)37)32-28(36)21-13-11-14-23(26(21)35)31-17-33/h11,13-14,17-20,22,25,27,35H,6-10,12,15-16H2,1-5H3,(H,31,33)(H,32,36)/t18?,19-,20+,22-,25+,27+/m1/s1 C30H44N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25671 InChIKey YOGUJNXOXQVUPL-XYHUNJOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25672 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25672 InChI InChI=1S/C27H38N2O9/c1-6-8-9-11-19-23(38-25(33)15(3)7-2)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25672 InChIKey CRIAYTZRPXXKCY-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-18 -CPD-25673 SMILE CCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25673 InChI InChI=1S/C23H30N2O9/c1-5-6-8-16-20(34-14(4)27)13(3)33-23(31)18(12(2)32-22(16)30)25-21(29)15-9-7-10-17(19(15)28)24-11-26/h7,9-13,16,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,16-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25673 InChIKey WICUSLJLUBAVJT-ZLFHITIASA-N Marvin 26.1 7 2026-09-18 -CPD-25674 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25674 InChI InChI=1S/C28H40N2O9/c1-7-8-9-11-20-24(39-26(34)16(4)15(2)3)18(6)38-28(36)22(17(5)37-27(20)35)30-25(33)19-12-10-13-21(23(19)32)29-14-31/h10,12-18,20,22,24,32H,7-9,11H2,1-6H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25674 InChIKey FKJLKGUXRIDXTL-UKHQZXFMSA-N Marvin 26.1 7 2026-09-18 -CPD-25675 SMILE CCCCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C25H34N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25675 InChI InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1 C25H34N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25675 InChIKey JFLKVAOGXZTMRU-MGYRQHPQSA-N Marvin 26.1 7 2026-09-18 -CPD-25676 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1C C22H28N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25676 InChI InChI=1S/C22H28N2O9/c1-10(2)20(28)33-18-11(3)21(29)31-12(4)16(22(30)32-13(18)5)24-19(27)14-7-6-8-15(17(14)26)23-9-25/h6-13,16,18,26H,1-5H3,(H,23,25)(H,24,27)/t11-,12-,13+,16+,18-/m1/s1 C22H28N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-25676 InChIKey WJILAMJSXMNDKI-YEWWMAIHSA-N Marvin 26.1 7 2026-09-18 -CPD-25677 SMILE CCCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H32N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25677 InChI InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1 C23H32N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25677 InChIKey GTUQGSSCDLWNEE-KZYWPTACSA-N Marvin 26.1 7 2026-09-18 -CPD-25678 SMILE CCC(C)CCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C24H34N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25678 InChI InChI=1S/C24H34N2O8/c1-5-13(2)8-6-10-17-20(28)15(4)34-24(32)19(14(3)33-23(17)31)26-22(30)16-9-7-11-18(21(16)29)25-12-27/h7,9,11-15,17,19-20,28-29H,5-6,8,10H2,1-4H3,(H,25,27)(H,26,30)/t13?,14-,15+,17-,19+,20+/m1/s1 C24H34N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25678 InChIKey OSEINYDTSOTOCB-FMAHVYICSA-N Marvin 26.1 7 2026-09-18 -CPD-25679 SMILE CCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25679 InChI InChI=1S/C22H30N2O8/c1-4-5-6-8-15-18(26)13(3)32-22(30)17(12(2)31-21(15)29)24-20(28)14-9-7-10-16(19(14)27)23-11-25/h7,9-13,15,17-18,26-27H,4-6,8H2,1-3H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25679 InChIKey YRNJCJVWYIMZEE-ASZYTAPTSA-N Marvin 26.1 7 2026-09-18 -CPD-25680 SMILE CCC(C)C[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25680 InChI InChI=1S/C22H30N2O8/c1-5-11(2)9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-7-6-8-16(19(14)27)23-10-25/h6-8,10-13,15,17-18,26-27H,5,9H2,1-4H3,(H,23,25)(H,24,28)/t11?,12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25680 InChIKey UXCOEHGXGSWISO-QYZQHXPYSA-N Marvin 26.1 7 2026-09-18 -CPD-25681 SMILE CC(C)CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25681 InChI InChI=1S/C22H30N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,10-13,15,17-18,26-27H,8-9H2,1-4H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25681 InChIKey KJGZFCSJCWHCFC-ASZYTAPTSA-N Marvin 26.1 7 2026-09-18 -CPD-25682 SMILE CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C19H24N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25682 InChI InChI=1S/C19H24N2O8/c1-4-11-15(23)10(3)29-19(27)14(9(2)28-18(11)26)21-17(25)12-6-5-7-13(16(12)24)20-8-22/h5-11,14-15,23-24H,4H2,1-3H3,(H,20,22)(H,21,25)/t9-,10+,11-,14+,15+/m1/s1 C19H24N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25682 InChIKey LUUUIGNPOWYNDX-QPTZUFNXSA-N Marvin 26.1 7 2026-09-18 -CPD-25683 SMILE C[C@@H]1OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@H](C)[C@H]1O C18H22N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25683 InChI InChI=1S/C18H22N2O8/c1-8-14(22)10(3)28-18(26)13(9(2)27-17(8)25)20-16(24)11-5-4-6-12(15(11)23)19-7-21/h4-10,13-14,22-23H,1-3H3,(H,19,21)(H,20,24)/t8-,9-,10+,13+,14-/m1/s1 C18H22N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25683 InChIKey JRXRIJJCOQAFOC-ABPHAOMWSA-N Marvin 26.1 7 2026-09-18 -CPD-25684 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@@H]1C C21H28N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25684 InChI InChI=1S/C21H28N2O8/c1-9(2)19(26)31-17-10(3)20(27)29-11(4)15(21(28)30-12(17)5)23-18(25)13-7-6-8-14(22)16(13)24/h6-12,15,17,24H,22H2,1-5H3,(H,23,25)/t10-,11-,12+,15+,17-/m1/s1 C21H28N2O8 0 Marvin 26.1 7 2026-09-18 -CPD-25684 InChIKey WHRRCTVCKVGFOK-IXNOIGBVSA-N Marvin 26.1 7 2026-09-18 -CPD-25685 SMILE Oc1c(cccc1C([O-])=O)[NH+]=C[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25685 InChI InChI=1S/C8H7NO4/c10-4-9-6-3-1-2-5(7(6)11)8(12)13/h1-4,11H,(H,9,10)(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25685 InChIKey JKZOPKFAVINWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25686 SMILE CCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25686 InChI InChI=1S/C28H46N7O19P3S/c1-4-5-6-15(26(40)41)27(42)58-10-9-30-17(36)7-8-31-24(39)21(38)28(2,3)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(37)25(52-16)35-14-34-18-22(29)32-13-33-23(18)35/h13-16,19-21,25,37-38H,4-12H2,1-3H3,(H,30,36)(H,31,39)(H,40,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t15?,16-,19-,20-,21+,25-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25686 InChIKey OSSGQGDHVMDIST-XGGCCDIMSA-H Marvin 26.1 7 2026-09-18 -CPD-25687 SMILE CCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25687 InChI InChI=1S/C30H50N7O19P3S/c1-4-5-6-7-8-17(28(42)43)29(44)60-12-11-32-19(38)9-10-33-26(41)23(40)30(2,3)14-53-59(50,51)56-58(48,49)52-13-18-22(55-57(45,46)47)21(39)27(54-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,42,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/t17?,18-,21-,22-,23+,27-/m1/s1 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-25687 InChIKey IYBMWUXSPSFNQT-PMDCUQHOSA-H Marvin 26.1 7 2026-09-18 -CPD-25688 SMILE CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-25688 InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-25688 InChIKey MGWAVDBGNNKXQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25689 SMILE CC(C)COC(=O)c1ccccc1C([O-])=O C12H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25689 InChI InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/p-1 C12H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25689 InChIKey RZJSUWQGFCHNFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25690 SMILE Nc1ccc2Nc3ccccc3C(=O)c2c1 C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25690 InChI InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25690 InChIKey PIGCSKVALLVWKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25691 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-25691 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-25691 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25692 SMILE COC([O-])=N C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25692 InChI InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25692 InChIKey GTCAXTIRRLKXRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25694 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-18 -CPD-25694 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-18 -CPD-25694 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25695 SMILE C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C([O-])=O C30H47O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25695 InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/p-1/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 C30H47O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25695 InChIKey JXSVIVRDWWRQRT-UYDOISQJSA-M Marvin 26.1 7 2026-09-18 -CPD-25697 SMILE CCCCOC(=O)c1ccccc1C(=O)OCCCC C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-25697 InChI InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-25697 InChIKey DOIRQSBPFJWKBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25699 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])C(O)CCO C10H18NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-25699 InChI InChI=1S/C10H19NO7/c1-4-6(7(14)8(15)10(17)18-4)11-9(16)5(13)2-3-12/h4-8,10,12-15,17H,2-3H2,1H3,(H,11,16)/p-1/t4-,5?,6-,7+,8+,10+/m1/s1 C10H18NO7 -1 Marvin 26.1 7 2026-09-18 -CPD-25699 InChIKey VURGNIBIPWBMOT-OLXCVQKGSA-M Marvin 26.1 7 2026-09-18 -CPD-257 SMILE [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O C7H4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-257 InChI InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 C7H4O5S -2 Marvin 26.1 7 2026-09-18 -CPD-257 InChIKey HWAQOZGATRIYQG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25700 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H117N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-25700 InChI InChI=1S/C64H121N2O20P/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(84-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)51(45-67)82-63(57)81-46-52-60(77)62(85-56(75)44-50(71)40-36-30-26-20-16-12-8-4)58(64(83-52)86-87(78,79)80)66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2/h47-52,57-64,67-71,76-77H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,78,79,80)/p-4/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H117N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD-25700 InChIKey XBNPBAINBBCIST-DHTDKCAWSA-J Marvin 26.1 7 2026-09-18 -CPD-25702 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C32H59NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-25702 InChI InChI=1S/C32H62NO12P/c1-3-5-7-9-11-12-14-16-17-19-24(35)21-27(37)33-29-31(30(39)26(23-34)43-32(29)45-46(40,41)42)44-28(38)22-25(36)20-18-15-13-10-8-6-4-2/h24-26,29-32,34-36,39H,3-23H2,1-2H3,(H,33,37)(H2,40,41,42)/p-3/t24-,25-,26-,29-,30-,31-,32-/m1/s1 C32H59NO12P -3 Marvin 26.1 7 2026-09-18 -CPD-25702 InChIKey QKKOEANRQFANJL-QVIWIENPSA-K Marvin 26.1 7 2026-09-18 -CPD-25703 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25703 InChI InChI=1S/C41H73N3O20P2/c1-3-5-7-9-11-12-14-16-17-19-27(46)23-32(49)42-34-38(62-33(50)24-28(47)20-18-15-13-10-8-6-4-2)36(52)29(25-45)61-40(34)63-66(57,58)64-65(55,56)59-26-30-35(51)37(53)39(60-30)44-22-21-31(48)43-41(44)54/h21-22,27-30,34-40,45-47,51-53H,3-20,23-26H2,1-2H3,(H,42,49)(H,55,56)(H,57,58)(H,43,48,54)/p-4/t27-,28-,29-,30-,34-,35-,36-,37-,38-,39-,40-/m1/s1 C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25703 InChIKey KHTVAWANHBKHIY-FIALKAOLSA-J Marvin 26.1 7 2026-09-18 -CPD-25704 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-25704 InChI InChI=1S/C27H47N3O18P2/c1-2-3-4-5-6-7-8-9-15(32)12-19(34)46-24-20(28)26(45-16(13-31)22(24)36)47-50(41,42)48-49(39,40)43-14-17-21(35)23(37)25(44-17)30-11-10-18(33)29-27(30)38/h10-11,15-17,20-26,31-32,35-37H,2-9,12-14,28H2,1H3,(H,39,40)(H,41,42)(H,29,33,38)/p-2/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-18 -CPD-25704 InChIKey OLDAHSDMOKQUMM-MCDYFTFASA-L Marvin 26.1 7 2026-09-18 -CPD-25705 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25705 InChI InChI=1S/C29H49N3O19P2/c1-3-4-5-6-7-8-9-10-17(35)13-21(37)49-26-22(30-16(2)34)28(48-18(14-33)24(26)39)50-53(44,45)51-52(42,43)46-15-19-23(38)25(40)27(47-19)32-12-11-20(36)31-29(32)41/h11-12,17-19,22-28,33,35,38-40H,3-10,13-15H2,1-2H3,(H,30,34)(H,42,43)(H,44,45)(H,31,36,41)/p-4/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD-25705 InChIKey NPIASXJXGAZYKU-SSVOXRMNSA-J Marvin 26.1 7 2026-09-18 -CPD-25706 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-25706 InChI InChI=1S/C72H134N2O30P2/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(82)73-61-67(100-59(84)43-51(78)39-35-29-25-19-15-11-7-3)64(87)55(98-70(61)104-106(93,94)95)47-96-69-62(74-58(83)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(101-60(85)44-52(79)40-36-30-26-20-16-12-8-4)66(103-105(90,91)92)56(99-69)48-97-72(71(88)89)45-53(80)63(86)65(102-72)54(81)46-75/h49-56,61-70,75-81,86-87H,5-48H2,1-4H3,(H,73,82)(H,74,83)(H,88,89)(H2,90,91,92)(H2,93,94,95)/p-7/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-18 -CPD-25706 InChIKey WHOLWJWQRQFXBW-POCMSIGLSA-G Marvin 26.1 7 2026-09-18 -CPD-25707 SMILE O[C@H](CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25707 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25707 InChIKey XJFSDAQUZXSRMY-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-25708 SMILE OCC[C@@H](O)C([O-])=O C4H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25708 InChI InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1 C4H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25708 InChIKey UFYGCFHQAXXBCF-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-25709 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-25709 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,19(37)22(38)28-5-3-15(35)27-6-8-55-24(39)13(34)4-7-33)10-48-54(45,46)51-53(43,44)47-9-14-18(50-52(40,41)42)17(36)23(49-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33-34,36-37H,3-10H2,1-2H3,(H,27,35)(H,28,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD-25709 InChIKey FGOMUCHJEQZFTR-XGVFZYDCSA-I Marvin 26.1 7 2026-09-18 -CPD-25710 SMILE CN1C[C@@H]([C@@H](C([O-])=[NH+]c2ccccc2F)C1=O)c1cccc(c1)C(F)(F)F C19H16F4N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25710 InChI InChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1 C19H16F4N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25710 InChIKey QQDYOLJZDUADHV-CJNGLKHVSA-N Marvin 26.1 7 2026-09-18 -CPD-25712 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-18 -CPD-25712 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-18 -CPD-25712 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-18 -CPD-25713 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C41H66O12 0 Marvin 26.1 7 2026-09-18 -CPD-25713 InChI InChI=1S/C41H66O12/c1-9-29-21-33-13-17-36(52-33)27(7)40(44)48-23(3)19-31-11-15-34(50-31)25(5)38(42)46-22(2)18-30-10-14-35(49-30)26(6)39(43)47-24(4)20-32-12-16-37(51-32)28(8)41(45)53-29/h22-37H,9-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1 C41H66O12 0 Marvin 26.1 7 2026-09-18 -CPD-25713 InChIKey YPUPRVWRYDPGCW-IDBRQATOSA-N Marvin 26.1 7 2026-09-18 -CPD-25714 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C42H68O12 0 Marvin 26.1 7 2026-09-18 -CPD-25714 InChI InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1 C42H68O12 0 Marvin 26.1 7 2026-09-18 -CPD-25714 InChIKey ZBDGIMZKOJALMU-HXUSMMTHSA-N Marvin 26.1 7 2026-09-18 -CPD-25715 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C43H70O12 0 Marvin 26.1 7 2026-09-18 -CPD-25715 InChI InChI=1S/C43H70O12/c1-9-29-21-33-13-17-36(50-33)25(5)40(44)48-24(4)20-32-12-16-37(49-32)26(6)41(45)53-30(10-2)22-34-14-18-39(51-34)28(8)43(47)55-31(11-3)23-35-15-19-38(52-35)27(7)42(46)54-29/h24-39H,9-23H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-/m0/s1 C43H70O12 0 Marvin 26.1 7 2026-09-18 -CPD-25715 InChIKey DFQMKYUSAALDDY-MQEBUAKTSA-N Marvin 26.1 7 2026-09-18 -CPD-25716 SMILE CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C44H72O12 0 Marvin 26.1 7 2026-09-18 -CPD-25716 InChI InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40- C44H72O12 0 Marvin 26.1 7 2026-09-18 -CPD-25716 InChIKey NKNPHSJWQZXWIX-DCVDGXQQSA-N Marvin 26.1 7 2026-09-18 -CPD-25718 SMILE CC\C=C1/C[NH2+][C@@H](C1)C([O-])=O C8H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25718 InChI InChI=1S/C8H13NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h3,7,9H,2,4-5H2,1H3,(H,10,11)/b6-3-/t7-/m0/s1 C8H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25718 InChIKey GJKQIVNHGYNBIL-NFNQMPKISA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-,23+/m1/s1 C24H37NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25760 InChIKey GTCXYWWBJBSQCG-ULYQKICBSA-L Marvin 26.1 7 2026-09-18 -CPD-25761 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C)C([O-])=O C21H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25761 InChI InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h10-11,19H,3-9,12-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/b11-10-/t19-/m0/s1 C21H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25761 InChIKey CHQZBIVWDKADIA-GDWUOILNSA-M Marvin 26.1 7 2026-09-18 -CPD-25762 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C23H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25762 InChI InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/p-1/b12-11-/t22-/m0/s1 C23H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25762 InChIKey LRQPUGFHAACUMH-GJCOWUBNSA-M Marvin 26.1 7 2026-09-18 -CPD-25763 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C24H46N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-25763 InChI InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27)/b10-9-/t21-/m0/s1 C24H46N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-25763 InChIKey YZYYKAWTXPUEGT-YUQDSPFASA-N Marvin 26.1 7 2026-09-18 -CPD-25764 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C22H44N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-25764 InChI InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 C22H44N4O3 0 Marvin 26.1 7 2026-09-18 -CPD-25764 InChIKey DENIQPHQUIGDJZ-IBGZPJMESA-N Marvin 26.1 7 2026-09-18 -CPD-25765 SMILE CCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C18H33NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25765 InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/p-2 C18H33NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25765 InChIKey KVTFEOAKFFQCCX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25766 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C22H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25766 InChI InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/p-1/t20-/m0/s1 C22H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25766 InChIKey UEWVQOCQZFYTBW-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 -CPD-25767 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C21H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25767 InChI InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)/p-1/t20-/m0/s1 C21H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25767 InChIKey OGLNTVZUARMGNY-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 -CPD-25768 SMILE [O-]C(=O)C1=C[NH+]=C([O-])[N-]C1=[NH2+] C5H4N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25768 InChI InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H4,6,7,8,9,10,11)/p-1 C5H4N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25768 InChIKey RKWDQQPSTWOIRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25769 SMILE [O-]C1=[NH+]C=C(C=O)C(=N)[N-]1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25769 InChI InChI=1S/C5H5N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,9,10)/p-1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25769 InChIKey MPSNHLSHQWSJPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25771 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C26H43N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25771 InChI InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C26H43N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25771 InChIKey HDOXJFBYXTYRDH-PYLLGFJESA-M Marvin 26.1 7 2026-09-18 -CPD-25772 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C24H35N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25772 InChI InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-21(24(29)30)20-22(25)27/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H2,25,27)(H,26,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H35N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25772 InChIKey DXPVRFUPSBCYHB-UPQKDGGNSA-K Marvin 26.1 7 2026-09-18 -CPD-25773 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C24H34NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25773 InChI InChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H34NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25773 InChIKey VAYGDIFQLRQKDG-UPQKDGGNSA-K Marvin 26.1 7 2026-09-18 -CPD-25774 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C25H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25774 InChI InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25774 InChIKey XNAYJICFDMIWEO-HUDVFFLJSA-K Marvin 26.1 7 2026-09-18 -CPD-25775 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25775 InChI InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25775 InChIKey IQKGZNHDNWUCTC-HUDVFFLJSA-K Marvin 26.1 7 2026-09-18 -CPD-25777 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C26H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25777 InChI InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h6-7,9-10,12-13,15-16,21-22,24H,2-5,8,11,14,17-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25777 InChIKey ABUCWBYLNFOFEI-UGLSNKNVSA-M Marvin 26.1 7 2026-09-18 -CPD-25778 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C26H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25778 InChI InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23,27H2,1H3,(H,28,29)(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25778 InChIKey FZWVZFRYSZWJHL-UGLSNKNVSA-M Marvin 26.1 7 2026-09-18 -CPD-25779 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCSC)C([O-])=O C25H39NO3S -2 Marvin 26.1 7 2026-09-18 -CPD-25779 InChI InChI=1S/C25H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3,(H,26,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t23-/m0/s1 C25H39NO3S -2 Marvin 26.1 7 2026-09-18 -CPD-25779 InChIKey WZCXUDQEQOUFRB-CDBDZTKNSA-L Marvin 26.1 7 2026-09-18 -CPD-25780 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C29H39NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25780 InChI InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25780 InChIKey YHLNAFGXMQKMQX-CYPURTGSSA-L Marvin 26.1 7 2026-09-18 -CPD-25781 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25781 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25781 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-18 -CPD-25782 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C29H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25782 InChI InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,12-13,15-16,20-23,27,31H,2-5,8,11,14,17-19,24H2,1H3,(H,30,32)(H,33,34)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25782 InChIKey QUMCPEFSPGOHMM-CYPURTGSSA-L Marvin 26.1 7 2026-09-18 -CPD-25783 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C31H40N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-25783 InChI InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h6-7,9-10,12-13,15-16,19-22,25,29,32H,2-5,8,11,14,17-18,23-24H2,1H3,(H,33,34)(H,35,36)/p-2/b7-6-,10-9-,13-12-,16-15-/t29-/m0/s1 C31H40N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-25783 InChIKey NHJHKGJPVQFCSJ-ZUXYRNLBSA-L Marvin 26.1 7 2026-09-18 -CPD-25784 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-18 -CPD-25784 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-18 -CPD-25784 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25785 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25785 InChI InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25785 InChIKey MZSJQKKCFOSWBW-VJIACCKLSA-K Marvin 26.1 7 2026-09-18 -CPD-25786 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C22H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25786 InChI InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25786 InChIKey XFBKKGFUMFHHHK-VJIACCKLSA-K Marvin 26.1 7 2026-09-18 -CPD-25787 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25787 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25787 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 -CPD-25788 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25788 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25788 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-18 -CPD-25789 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C24H40N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25789 InChI InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-1/b10-9-/t22-/m0/s1 C24H40N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25789 InChIKey QJFAABXOMYWNGP-DYYZXQNHSA-M Marvin 26.1 7 2026-09-18 -CPD-25790 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C24H45N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25790 InChI InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/p-1/b10-9-/t22-/m0/s1 C24H45N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25790 InChIKey JJUHWJQHBPFMJW-DYYZXQNHSA-M Marvin 26.1 7 2026-09-18 -CPD-25791 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCSC)C([O-])=O C23H42NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25791 InChI InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/p-1/b11-10-/t21-/m0/s1 C23H42NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25791 InChIKey ATFITIQQSWCPIQ-XPTLAUCJSA-M Marvin 26.1 7 2026-09-18 -CPD-25792 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1ccccc1)C([O-])=O C27H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25792 InChI InChI=1S/C27H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)28-25(27(30)31)23-24-20-17-16-18-21-24/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,28,29)(H,30,31)/p-1/b10-9-/t25-/m0/s1 C27H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25792 InChIKey UWKNPULCJWBBDD-JRUKXMRZSA-M Marvin 26.1 7 2026-09-18 -CPD-25793 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H41NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25793 InChI InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/p-2/b10-9-/t25-/m0/s1 C27H41NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25793 InChIKey UOIBFJBJAWHQNM-JRUKXMRZSA-L Marvin 26.1 7 2026-09-18 -CPD-25794 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C22H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25794 InChI InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/p-2/b11-10-/t19-,21+/m1/s1 C22H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25794 InChIKey NEMXEZCVUJCXDQ-PCXBEVNGSA-L Marvin 26.1 7 2026-09-18 -CPD-25795 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C21H37NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25795 InChI InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-2/b10-9-/t19-/m0/s1 C21H37NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25795 InChIKey MBDKGXAMSZIDKF-VJIACCKLSA-L Marvin 26.1 7 2026-09-18 -CPD-25796 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C29H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25796 InChI InChI=1S/C29H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h9-10,17-20,23,27,30H,2-8,11-16,21-22H2,1H3,(H,31,32)(H,33,34)/p-1/b10-9-/t27-/m0/s1 C29H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25796 InChIKey XAKJNQLDKZLAKM-ZDQMOETHSA-M Marvin 26.1 7 2026-09-18 -CPD-25797 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCS([O-])(=O)=O C20H37NO4S -2 Marvin 26.1 7 2026-09-18 -CPD-25797 InChI InChI=1S/C20H39NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H,23,24,25)/p-2/b10-9- C20H37NO4S -2 Marvin 26.1 7 2026-09-18 -CPD-25797 InChIKey KOGRJTUIKPMZEJ-KTKRTIGZSA-L Marvin 26.1 7 2026-09-18 -CPD-25798 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C26H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25798 InChI InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/p-1/b10-9- C26H42NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25798 InChIKey QQBPLXNESPTPNU-KTKRTIGZSA-M Marvin 26.1 7 2026-09-18 -CPD-25799 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25799 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25799 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-258 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-258 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-258 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25800 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C20H37NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25800 InChI InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/p-2/t17-,19+/m1/s1 C20H37NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25800 InChIKey JOIXCEREMHWULC-MJGOQNOKSA-L Marvin 26.1 7 2026-09-18 -CPD-25801 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C)C([O-])=O C19H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25801 InChI InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1 C19H36NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25801 InChIKey NRBFOSKZAWRBJI-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 -CPD-25802 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C20H35N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25802 InChI InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-3/t17-/m0/s1 C20H35N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25802 InChIKey FTMCGBHTBKAWHW-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 -CPD-25803 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C20H34NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25803 InChI InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)21-17(20(25)26)16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t17-/m0/s1 C20H34NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25803 InChIKey ZYJZBFYRVKLOAA-KRWDZBQOSA-K Marvin 26.1 7 2026-09-18 -CPD-25804 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C21H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25804 InChI InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/p-3/t18-/m0/s1 C21H37N2O4 -3 Marvin 26.1 7 2026-09-18 -CPD-25804 InChIKey KCXYSRAVPMMHKU-SFHVURJKSA-K Marvin 26.1 7 2026-09-18 -CPD-25805 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C21H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25805 InChI InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t18-/m0/s1 C21H36NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-25805 InChIKey KMAOMYOPEIRFLB-SFHVURJKSA-K Marvin 26.1 7 2026-09-18 -CPD-25806 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C22H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25806 InChI InChI=1S/C22H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(26)25-20(22(27)28)16-19-17-23-18-24-19/h17-18,20H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-1/t20-/m0/s1 C22H38N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25806 InChIKey XHUZOURAPKCNRA-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 -CPD-25807 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C22H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25807 InChI InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21(25)24-20(22(26)27)17-15-16-19-23/h20H,2-19,23H2,1H3,(H,24,25)(H,26,27)/p-1/t20-/m0/s1 C22H43N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25807 InChIKey OLDGKSQBWGEFNM-FQEVSTJZSA-M Marvin 26.1 7 2026-09-18 -CPD-25808 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CCSC)C([O-])=O C21H40NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25808 InChI InChI=1S/C21H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18-26-2/h19H,3-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/t19-/m0/s1 C21H40NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25808 InChIKey FCVASHHBGGKTGT-IBGZPJMESA-M Marvin 26.1 7 2026-09-18 -CPD-25809 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C25H39NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25809 InChI InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(27)26-23(25(28)29)21-22-18-15-14-16-19-22/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,26,27)(H,28,29)/p-2/t23-/m0/s1 C25H39NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25809 InChIKey BAHIJPSQSKWCJX-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 -CPD-25810 SMILE CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C([O-])=O C21H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25810 InChI InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(23)22-18-15-16-19(22)21(24)25/h19H,2-18H2,1H3,(H,24,25)/p-1/t19-/m0/s1 C21H38NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25810 InChIKey XOAIXMQPJQVGRV-IBGZPJMESA-M Marvin 26.1 7 2026-09-18 -CPD-25811 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C27H41N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25811 InChI InChI=1S/C27H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(30)29-25(27(31)32)20-22-21-28-24-18-16-15-17-23(22)24/h15-18,21,25,28H,2-14,19-20H2,1H3,(H,29,30)(H,31,32)/p-1/t25-/m0/s1 C27H41N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25811 InChIKey YFPVRCYDDXYINM-VWLOTQADSA-M Marvin 26.1 7 2026-09-18 -CPD-25812 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C25H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25812 InChI InChI=1S/C25H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)26-23(25(29)30)20-21-16-18-22(27)19-17-21/h16-19,23,27H,2-15,20H2,1H3,(H,26,28)(H,29,30)/p-2/t23-/m0/s1 C25H39NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25812 InChIKey IPAZGTSTZYXZAT-QHCPKHFHSA-L Marvin 26.1 7 2026-09-18 -CPD-25813 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C19H35NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25813 InChI InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(22)20-17(16-21)19(23)24/h17,21H,2-16H2,1H3,(H,20,22)(H,23,24)/p-2/t17-/m0/s1 C19H35NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-25813 InChIKey BFVRFWIQTACAPT-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 -CPD-25815 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C28H44N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25815 InChI InChI=1S/C28H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(32)29-21-20-24-23-30-27-19-18-25(31)22-26(24)27/h9-10,18-19,22-23,30-31H,2-8,11-17,20-21H2,1H3,(H,29,32)/b10-9- C28H44N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25815 InChIKey LCQKHZYXPCLVBI-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD-25816 SMILE CCCCCCCCCCCCCCCC(O)=NCCc1c[nH]c2ccc(O)cc12 C26H42N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25816 InChI InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-26(30)27-19-18-22-21-28-25-17-16-23(29)20-24(22)25/h16-17,20-21,28-29H,2-15,18-19H2,1H3,(H,27,30) C26H42N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25816 InChIKey AKQOZSXOPVLUHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25817 SMILE NC1=C2N=C(CC(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C=NC2=NC(=[NH2+])N1 C23H22N7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25817 InChI InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/p-1/t14?,16-/m0/s1 C23H22N7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25817 InChIKey OGSBUKJUDHAQEA-WMCAAGNKSA-M Marvin 26.1 7 2026-09-18 -CPD-25818 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25818 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25818 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-18 -CPD-25819 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H36NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-25819 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-25819 InChIKey GKKWUSPPIQURFM-IGDGGSTLSA-M Marvin 26.1 7 2026-09-18 -CPD-25820 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-25820 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-18 -CPD-25820 InChIKey HJWDPZIOTMUWRW-CXZSOYKBSA-N Marvin 26.1 7 2026-09-18 -CPD-25821 SMILE CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-25821 InChI InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-25821 InChIKey MLKLDGSYMHFAOC-AREMUKBSSA-N Marvin 26.1 7 2026-09-18 -CPD-25822 SMILE Nc1cccc2ccccc12 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-25822 InChI InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-25822 InChIKey RUFPHBVGCFYCNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25825 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C(=O)C3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25825 InChI InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/p-1/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25825 InChIKey FRIRHJVKXFYECW-ZTERCDMUSA-M Marvin 26.1 7 2026-09-18 -CPD-25826 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25826 InChI InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,22+,23+,24-/m1/s1 C24H35O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25826 InChIKey MAFJMPFLJJCSTB-FQBQTYDJSA-M Marvin 26.1 7 2026-09-18 -CPD-25827 SMILE CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C23H32O4 0 Marvin 26.1 7 2026-09-18 -CPD-25827 InChI InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-18 -CPD-25827 InChIKey VPGRYOFKCNULNK-ACXQXYJUSA-N Marvin 26.1 7 2026-09-18 -CPD-25828 SMILE CCOC(=O)Cc1c[nH]c2ccccc12 C12H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25828 InChI InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 C12H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25828 InChIKey HUDBDWIQSIGUDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25829 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-25829 InChI InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-25829 InChIKey SPOIYSFQOFYOFZ-BRDORRHWSA-L Marvin 26.1 7 2026-09-18 -CPD-25830 SMILE OC1COC(O)CO1 C4H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-25830 InChI InChI=1S/C4H8O4/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 C4H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-25830 InChIKey ATFVTAOSZBVGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25833 SMILE [O-]C=NCC([O-])=O C3H3NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25833 InChI InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/p-2 C3H3NO3 -2 Marvin 26.1 7 2026-09-18 -CPD-25833 InChIKey UGJBHEZMOKVTIM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25835 SMILE [NH3+]CC[Se][Se]CC[NH3+] C4H14N2Se2 2 Marvin 26.1 7 2026-09-18 -CPD-25835 InChI InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2Se2 2 Marvin 26.1 7 2026-09-18 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InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-18 -CPD-25837 InChIKey HMXPOCDLAFAFNT-BHYUGXBJSA-L Marvin 26.1 7 2026-09-18 -CPD-25841 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-25841 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-25841 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-18 -CPD-25844 SMILE CC(O)C(C)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25844 InChI InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25844 InChIKey VEXDRERIMPLZLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25849 SMILE CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-25849 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-25849 InChIKey YNOXCRMFGMSKIJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-25851 SMILE CC(CCC([O-])=O)C([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-18 -CPD-25851 InChI InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-18 -CPD-25851 InChIKey AQYCMVICBNBXNA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-25853 SMILE [O-]C(=O)c1ccoc1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25853 InChI InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25853 InChIKey IHCCAYCGZOLTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25855 SMILE CCOC(=O)CC([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25855 InChI InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25855 InChIKey HGINADPHJQTSKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25857 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-25857 InChI InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16+,17-,18-,19+,20+,21+,24+,25+,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-25857 InChIKey GHCZAUBVMUEKKP-XROMFQGDSA-L Marvin 26.1 7 2026-09-18 -CPD-25858 SMILE [NH3+]C(CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD-25858 InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) C4H9NO2S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -CPD-25867 InChIKey CPAGZVLINCPJEH-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-25868 SMILE [NH3+][C@@H](Cc1ccc([O-])c(c1)[N+]([O-])=O)C([O-])=O C9H9N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25868 InChI InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/p-1/t6-/m0/s1 C9H9N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25868 InChIKey FBTSQILOGYXGMD-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD-25869 SMILE Cc1cccc(CC([O-])=O)c1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25869 InChI InChI=1S/C9H10O2/c1-7-3-2-4-8(5-7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-25869 InChIKey GJMPSRSMBJLKKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25870 SMILE C\C=N\O C2H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-25870 InChI InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3/b3-2+ C2H5NO 0 Marvin 26.1 7 2026-09-18 -CPD-25870 InChIKey FZENGILVLUJGJX-NSCUHMNNSA-N Marvin 26.1 7 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-25875 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-25875 InChIKey XUGISPSHIFXEHZ-VEVYEIKRSA-N Marvin 26.1 7 2026-09-18 -CPD-25876 SMILE OCC[NH2+]CCO C4H12NO2 1 Marvin 26.1 7 2026-09-18 -CPD-25876 InChI InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2/p+1 C4H12NO2 1 Marvin 26.1 7 2026-09-18 -CPD-25876 InChIKey ZBCBWPMODOFKDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25877 SMILE C[C@]1(O)CCOC(=O)C1 C6H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-25877 InChI InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-18 -CPD-25877 InChIKey JYVXNLLUYHCIIH-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-25878 SMILE CCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25878 InChI InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25878 InChIKey VSNFQQXVMPSASB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-25879 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25879 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25879 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-25880 SMILE Cc1cnc(C)cn1 C6H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-25880 InChI InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 C6H8N2 0 Marvin 26.1 7 2026-09-18 -CPD-25880 InChIKey LCZUOKDVTBMCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25881 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 -CPD-25881 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/p-3/t6-,7-,12-/m1/s1 C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 -CPD-25885 InChIKey MOBOUQJWGBVNCR-NQYJQULFSA-K Marvin 26.1 7 2026-09-18 -CPD-25886 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@@]1(O)CN(C1=O)S([O-])(=O)=O C11H15N4O9S -3 Marvin 26.1 7 2026-09-18 -CPD-25886 InChI InChI=1S/C11H18N4O9S/c1-5(13-7(16)3-2-6(12)9(18)19)8(17)14-11(21)4-15(10(11)20)25(22,23)24/h5-6,21H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,18,19)(H,22,23,24)/p-3/t5-,6-,11-/m1/s1 C11H15N4O9S -3 Marvin 26.1 7 2026-09-18 -CPD-25886 InChIKey PTGVQCYXASEEBD-WHHMAUIRSA-K Marvin 26.1 7 2026-09-18 -CPD-25887 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H]1CN(C1=O)S([O-])(=O)=O C11H15N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-25887 InChI InChI=1S/C11H18N4O8S/c1-5(13-8(16)3-2-6(12)11(19)20)9(17)14-7-4-15(10(7)18)24(21,22)23/h5-7H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,19,20)(H,21,22,23)/p-3/t5-,6-,7+/m1/s1 C11H15N4O8S -3 Marvin 26.1 7 2026-09-18 -CPD-25887 InChIKey IXUFVXPIAKNPRR-QYNIQEEDSA-K Marvin 26.1 7 2026-09-18 -CPD-25889 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 -CPD-25889 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7-,10-,11-,14-/m1/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-18 -CPD-25889 InChIKey KQRQKNUGLKGTSJ-CHGCBGDYSA-M Marvin 26.1 7 2026-09-18 -CPD-25890 SMILE N[C@@H](C[NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H21N7O8P 1 Marvin 26.1 7 2026-09-18 -CPD-25890 InChI InChI=1S/C13H20N7O8P/c14-1-5(15)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,21-22H,1-2,14-15H2,(H,24,25)(H2,16,17,18)/p+1/t5-,6+,8+,9+,12+/m0/s1 C13H21N7O8P 1 Marvin 26.1 7 2026-09-18 -CPD-25890 InChIKey RFSHDQKENCJCFS-MACXSXHHSA-O Marvin 26.1 7 2026-09-18 -CPD-25891 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])[C@H](CO)[NH+]=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)N=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-18 -CPD-25891 InChI InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q;+3/p-5/t19-,20-,21-,22-;/m0./s1 C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-18 -CPD-25891 InChIKey CDMOUODSXHSRTR-JZVQUOAUSA-I Marvin 26.1 7 2026-09-18 -CPD-25892 SMILE CO[C@@]1(CN(C1=O)S([O-])(=O)=O)N=C([O-])[C@H](C)N=C([O-])CC[C@@H]([NH3+])C([O-])=O C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 -CPD-25892 InChI InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/p-3/t6-,7+,12+/m0/s1 C12H17N4O9S -3 Marvin 26.1 7 2026-09-18 -CPD-25892 InChIKey MOBOUQJWGBVNCR-QRPMWFLTSA-K Marvin 26.1 7 2026-09-18 -CPD-25893 SMILE CO[C@H]1C(O)C[C@@](O)(C[C@H]1OC(=O)\C=C\c1ccc(O)c(OC)c1)C([O-])=O C18H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25893 InChI InChI=1S/C18H22O9/c1-25-13-7-10(3-5-11(13)19)4-6-15(21)27-14-9-18(24,17(22)23)8-12(20)16(14)26-2/h3-7,12,14,16,19-20,24H,8-9H2,1-2H3,(H,22,23)/p-1/b6-4+/t12?,14-,16+,18-/m1/s1 C18H21O9 -1 Marvin 26.1 7 2026-09-18 -CPD-25893 InChIKey TVNORKKDOYEKFV-NULUHUEXSA-M Marvin 26.1 7 2026-09-18 -CPD-25898 SMILE NC1=CC(=O)C=C([O-])C1=O C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25898 InChI InChI=1S/C6H5NO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9H,7H2/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25898 InChIKey DMLGZFNQEJYMOM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25899 SMILE Nc1c(O)cccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-25899 InChI InChI=1S/C17H19N6O9P/c18-10-7(2-1-3-8(10)24)17(27)32-33(28,29)30-4-9-12(25)13(26)16(31-9)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,9,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t9-,12-,13-,16-/m1/s1 C17H19N6O9P 0 Marvin 26.1 7 2026-09-18 -CPD-25899 InChIKey OXKYRLPWERFKRY-RVXWVPLUSA-N Marvin 26.1 7 2026-09-18 -CPD-259 SMILE Nc1ccc(O)cc1 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-259 InChI InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-259 InChIKey PLIKAWJENQZMHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25900 SMILE Nc1cc(O)cc(O)c1O C6H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25900 InChI InChI=1S/C6H7NO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H,7H2 C6H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25900 InChIKey NJEFJNNVVQVGMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25901 SMILE Nc1cc(O)cc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25901 InChI InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25901 InChIKey PDCMTKJRBAZZHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25904 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25904 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25904 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -CPD-25905 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-25905 InChI InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 C20H25N3O6 0 Marvin 26.1 7 2026-09-18 -CPD-25905 InChIKey QTARRKFUMCSVOF-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -CPD-25906 SMILE OC1C=CC=C(C1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25906 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25906 InChIKey INCSWYKICIYAHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25907 SMILE Oc1ccc2c(c1)oc1ccccc21 C12H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-25907 InChI InChI=1S/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H C12H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-25907 InChIKey GOQIZPVZGYUGIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25908 SMILE Oc1ccc(c(O)c1)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-25908 InChI InChI=1S/C12H10O4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-25908 InChIKey ICMQNPUWZFJIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25909 SMILE O\C(=C/C=C/C(=O)c1ccc(O)cc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-25909 InChI InChI=1S/C12H10O6/c13-7-4-5-8(11(16)6-7)9(14)2-1-3-10(15)12(17)18/h1-6,13,15-16H,(H,17,18)/p-1/b2-1+,10-3- C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-25909 InChIKey WSENCOAHZQRCSS-BNHHILBFSA-M Marvin 26.1 7 2026-09-18 -CPD-25910 SMILE c1ccsc1 C4H4S 0 Marvin 26.1 7 2026-09-18 -CPD-25910 InChI InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H C4H4S 0 Marvin 26.1 7 2026-09-18 -CPD-25910 InChIKey YTPLMLYBLZKORZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25911 SMILE COC(=O)c1c(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)sc2CCCCCc12 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25911 InChI InChI=1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)/p-1 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25911 InChIKey AVRWEULSKHQETA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25912 SMILE CCOC(=O)c1c(C)c(sc1N=C([O-])c1c(F)c(F)c(F)c(F)c1F)C(N)=O C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25912 InChI InChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)/p-1 C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD-25912 InChIKey ANCBHJKEYPZCTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25913 SMILE CCc1c(C)sc(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C C18H15F5NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25913 InChI InChI=1S/C18H16F5NO3S/c1-5-8-7(4)28-17(9(8)18(26)27-6(2)3)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h6H,5H2,1-4H3,(H,24,25)/p-1 C18H15F5NO3S -1 Marvin 26.1 7 2026-09-18 -CPD-25913 InChIKey XNOKLPXZAUHFKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25916 SMILE OC(=NCCCC[C@@H](C=O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C20H21N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25916 InChI InChI=1S/C20H22N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,11-12,24-27H,1-2,5,10H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H21N2O7 -1 Marvin 26.1 7 2026-09-18 -CPD-25916 InChIKey XROVZKDXIQYDRZ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -CPD-25917 SMILE OC[C@H](CCCCN=C([O-])c1cccc(O)c1O)N=C(O)c1cccnc1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25917 InChI InChI=1S/C19H23N3O5/c23-12-14(22-18(26)13-5-4-9-20-11-13)6-1-2-10-21-19(27)15-7-3-8-16(24)17(15)25/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,27)(H,22,26)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25917 InChIKey XTWYBRSBORTKPF-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 -CPD-25918 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccnc1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25918 InChI InChI=1S/C18H22N4O3/c23-13-16(22-18(25)15-6-4-9-20-12-15)7-1-2-10-21-17(24)14-5-3-8-19-11-14/h3-6,8-9,11-12,16,23H,1-2,7,10,13H2,(H,21,24)(H,22,25)/p-1/t16-/m0/s1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25918 InChIKey REYFHXQKMLBRBN-INIZCTEOSA-M Marvin 26.1 7 2026-09-18 -CPD-25919 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccc(O)c1O C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25919 InChI InChI=1S/C19H23N3O5/c23-12-14(22-19(27)15-7-3-8-16(24)17(15)25)6-1-2-10-21-18(26)13-5-4-9-20-11-13/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,26)(H,22,27)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25919 InChIKey JIOFFOHRDKKVHR-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 -CPD-25920 SMILE OC(=NCCCC[C@H]1COC([O-])=N1)c1cccnc1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25920 InChI InChI=1S/C13H17N3O3/c17-12(10-4-3-6-14-8-10)15-7-2-1-5-11-9-19-13(18)16-11/h3-4,6,8,11H,1-2,5,7,9H2,(H,15,17)(H,16,18)/p-1/t11-/m0/s1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-25920 InChIKey DEJXNEHSTOCMNC-NSHDSACASA-M Marvin 26.1 7 2026-09-18 -CPD-25922 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25922 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-25922 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25923 SMILE COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N+]3(C)Cc2c1OC C22H28NO4 1 Marvin 26.1 7 2026-09-18 -CPD-25923 InChI InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23?/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-18 -CPD-25923 InChIKey BMQBFTBKHPYZFM-XNUZUHMRSA-N Marvin 26.1 7 2026-09-18 -CPD-25924 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C29H41N12O12S -9 Marvin 26.1 7 2026-09-18 -CPD-25924 InChI InChI=1S/C29H50N12O12S/c1-13(23(47)40-18(28(52)53)10-20(31)45)37-26(50)17(9-19(30)44)38-21(46)11-35-27(51)22(14(2)43)41-25(49)16(5-4-7-34-29(32)33)39-24(48)15(36-12-42)6-8-54-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H2,31,45)(H,35,51)(H,36,42)(H,37,50)(H,38,46)(H,39,48)(H,40,47)(H,41,49)(H,52,53)(H4,32,33,34)/p-9/t13-,14+,15-,16-,17-,18-,22-/m0/s1 C29H41N12O12S -9 Marvin 26.1 7 2026-09-18 -CPD-25924 InChIKey QWRZOVPAAPGQRM-JXQJAWPYSA-E Marvin 26.1 7 2026-09-18 -CPD-25925 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-18 -CPD-25925 InChI InChI=1S/C39H62N17O18PS/c1-16(32(64)54-21(10-24(41)60)38(69)74-75(70,71)72-12-22-28(62)29(63)37(73-22)56-14-49-27-30(42)47-13-48-31(27)56)51-35(67)20(9-23(40)59)52-25(61)11-46-36(68)26(17(2)58)55-34(66)19(5-4-7-45-39(43)44)53-33(65)18(50-15-57)6-8-76-3/h13-22,26,28-29,37,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H2,41,60)(H,46,68)(H,50,57)(H,51,67)(H,52,61)(H,53,65)(H,54,64)(H,55,66)(H,70,71)(H2,42,47,48)(H4,43,44,45)/p-8/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,37+/m0/s1 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-18 -CPD-25925 InChIKey JIIVNUUEPKNHGW-IBVPZORMSA-F Marvin 26.1 7 2026-09-18 -CPD-25926 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC([O-])=NC1=O C29H40N12O11S -8 Marvin 26.1 7 2026-09-18 -CPD-25926 InChI InChI=1S/C29H48N12O11S/c1-13(23(47)39-18-10-20(45)40-27(18)51)36-26(50)17(9-19(30)44)37-21(46)11-34-28(52)22(14(2)43)41-25(49)16(5-4-7-33-29(31)32)38-24(48)15(35-12-42)6-8-53-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H,34,52)(H,35,42)(H,36,50)(H,37,46)(H,38,48)(H,39,47)(H,41,49)(H4,31,32,33)(H,40,45,51)/p-8/t13-,14+,15-,16-,17-,18?,22-/m0/s1 C29H40N12O11S -8 Marvin 26.1 7 2026-09-18 -CPD-25926 InChIKey FNTAIRHWYIGLST-UCPFXJCYSA-F Marvin 26.1 7 2026-09-18 -CPD-25927 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC(=O)N(C1=O)P([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-18 -CPD-25927 InChI InChI=1S/C39H60N17O17PS/c1-16(32(64)53-21-10-25(61)56(37(21)69)74(70,71)72-12-22-28(62)29(63)38(73-22)55-14-48-27-30(41)46-13-47-31(27)55)50-35(67)20(9-23(40)59)51-24(60)11-45-36(68)26(17(2)58)54-34(66)19(5-4-7-44-39(42)43)52-33(65)18(49-15-57)6-8-75-3/h13-22,26,28-29,38,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H,45,68)(H,49,57)(H,50,67)(H,51,60)(H,52,65)(H,53,64)(H,54,66)(H,70,71)(H2,41,46,47)(H4,42,43,44)/p-7/t16-,17+,18-,19-,20-,21?,22+,26-,28+,29+,38+/m0/s1 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-18 -CPD-25927 InChIKey ZZHOUBDMESIHBD-VOKCRYGESA-G Marvin 26.1 7 2026-09-18 -CPD-25928 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-18 -CPD-25928 InChI InChI=1S/C39H62N17O18PS/c1-16(32(65)53-21(10-25(61)62)36(69)55-75(71,72)73-12-22-28(63)29(64)38(74-22)56-14-48-27-30(41)46-13-47-31(27)56)50-35(68)20(9-23(40)59)51-24(60)11-45-37(70)26(17(2)58)54-34(67)19(5-4-7-44-39(42)43)52-33(66)18(49-15-57)6-8-76-3/h13-22,26,28-29,38,58,63-64H,4-12H2,1-3H3,(H2,40,59)(H,45,70)(H,49,57)(H,50,68)(H,51,60)(H,52,66)(H,53,65)(H,54,67)(H,61,62)(H2,41,46,47)(H4,42,43,44)(H2,55,69,71,72)/p-9/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,38+/m0/s1 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-18 -CPD-25928 InChIKey LFNBEKDDLUPSTD-KOKHJQGQSA-E Marvin 26.1 7 2026-09-18 -CPD-25929 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP(=O)(OCC[C@H]([NH3+])C([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-18 -CPD-25929 InChI InChI=1S/C43H69N18O20PS/c1-18(55-38(73)23(11-26(45)64)56-27(65)13-50-40(75)29(19(2)63)59-37(72)22(5-4-8-49-43(47)48)57-36(71)21(54-17-62)7-10-83-3)35(70)58-24(12-28(66)67)39(74)60-82(78,79-9-6-20(44)42(76)77)80-14-25-31(68)32(69)41(81-25)61-16-53-30-33(46)51-15-52-34(30)61/h15-25,29,31-32,41,63,68-69H,4-14,44H2,1-3H3,(H2,45,64)(H,50,75)(H,54,62)(H,55,73)(H,56,65)(H,57,71)(H,58,70)(H,59,72)(H,66,67)(H,76,77)(H2,46,51,52)(H4,47,48,49)(H,60,74,78)/p-8/t18-,19+,20-,21-,22-,23-,24-,25+,29-,31+,32+,41+,82?/m0/s1 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-18 -CPD-25929 InChIKey DGNUJEXEBFHTEJ-MFPFWJOFSA-F Marvin 26.1 7 2026-09-18 -CPD-25930 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(OCCC[NH3+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C17H28N8O9P 1 Marvin 26.1 7 2026-09-18 -CPD-25930 InChI InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/p+1/t8-,9+,12+,13+,17+,35?/m0/s1 C17H28N8O9P 1 Marvin 26.1 7 2026-09-18 -CPD-25930 InChIKey CBRVFFLBHDTTIM-AYDCQREWSA-O Marvin 26.1 7 2026-09-18 -CPD-25931 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=O C25H37N10O10S -7 Marvin 26.1 7 2026-09-18 -CPD-25931 InChI InChI=1S/C25H44N10O10S/c1-12(24(44)45)32-22(42)16(9-17(26)38)33-18(39)10-30-23(43)19(13(2)37)35-21(41)15(5-4-7-29-25(27)28)34-20(40)14(31-11-36)6-8-46-3/h11-16,19,37H,4-10H2,1-3H3,(H2,26,38)(H,30,43)(H,31,36)(H,32,42)(H,33,39)(H,34,40)(H,35,41)(H,44,45)(H4,27,28,29)/p-7/t12-,13+,14-,15-,16-,19-/m0/s1 C25H37N10O10S -7 Marvin 26.1 7 2026-09-18 -CPD-25931 InChIKey XEHOZBJNOYIPJU-AOWFHFJHSA-G Marvin 26.1 7 2026-09-18 -CPD-25932 SMILE [O-]C(=O)CCCCCCCC\C=C\C([O-])=O C12H18O4 -2 Marvin 26.1 7 2026-09-18 -CPD-25932 InChI InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7+ C12H18O4 -2 Marvin 26.1 7 2026-09-18 -CPD-25932 InChIKey MAZWDMBCPDUFDJ-VQHVLOKHSA-L Marvin 26.1 7 2026-09-18 -CPD-25934 SMILE OOC(CCCCCCCC([O-])=O)\C=C\C=O C12H19O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25934 InChI InChI=1S/C12H20O5/c13-10-6-8-11(17-16)7-4-2-1-3-5-9-12(14)15/h6,8,10-11,16H,1-5,7,9H2,(H,14,15)/p-1/b8-6+ C12H19O5 -1 Marvin 26.1 7 2026-09-18 -CPD-25934 InChIKey KVBXTYVVYKUGIO-SOFGYWHQSA-M Marvin 26.1 7 2026-09-18 -CPD-25935 SMILE [O-]C(=O)CCCCCCCC1OC1CC=O C12H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25935 InChI InChI=1S/C12H20O4/c13-9-8-11-10(16-11)6-4-2-1-3-5-7-12(14)15/h9-11H,1-8H2,(H,14,15)/p-1 C12H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25935 InChIKey AZDFNKCFWMIGBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25936 SMILE CC([O-])=NCCCOP(=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C([O-])[C@@H]([NH3+])CC([O-])=O C19H28N8O10P -1 Marvin 26.1 7 2026-09-18 -CPD-25936 InChI InChI=1S/C19H29N8O10P/c1-9(28)22-3-2-4-35-38(34,26-18(33)10(20)5-12(29)30)36-6-11-14(31)15(32)19(37-11)27-8-25-13-16(21)23-7-24-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,22,28)(H,29,30)(H2,21,23,24)(H,26,33,34)/p-1/t10-,11+,14+,15+,19+,38?/m0/s1 C19H28N8O10P -1 Marvin 26.1 7 2026-09-18 -CPD-25936 InChIKey SRGGWDBELHSPRT-SKKKTQAZSA-M Marvin 26.1 7 2026-09-18 -CPD-25937 SMILE CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C C41H66O13 0 Marvin 26.1 7 2026-09-18 -CPD-25937 InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 C41H66O13 0 Marvin 26.1 7 2026-09-18 -CPD-25937 InChIKey RFCWHQNNCOJYTR-IRCAEPKSSA-N Marvin 26.1 7 2026-09-18 -CPD-25938 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25938 InChI InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1 C21H31O6S -1 Marvin 26.1 7 2026-09-18 -CPD-25938 InChIKey OMOKWYAQVYBHMG-TVWVXWENSA-M Marvin 26.1 7 2026-09-18 -CPD-25939 SMILE [NH3+][C@@H](Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25939 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10BrNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25939 InChIKey HGWOSUKIFQMEIF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-25940 SMILE [NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C9H10ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25940 InChI InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD-25940 InChIKey ACWBBAGYTKWBCD-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-25941 SMILE CC(=C)CCO C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD-25941 InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD-25941 InChIKey CPJRRXSHAYUTGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25942 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25942 InChI InChI=1S/C27H33NO7/c1-25(2)20(35-25)13-15-26(3,31)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25942 InChIKey OKZFFGYDLFOKMX-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 -CPD-25943 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(\C)=C\CC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25943 InChI InChI=1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21?,24-,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25943 InChIKey BJXAHPRMTWSZRG-MKGCGASNSA-N Marvin 26.1 7 2026-09-18 -CPD-25944 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25944 InChI InChI=1S/C27H33NO6/c1-17(2)7-6-15-26(3,31)16-14-18-8-13-21-22(23(18)29)27(32,24(34-5)25(30)28-21)19-9-11-20(33-4)12-10-19/h7-14,16,24,29,31-32H,6,15H2,1-5H3,(H,28,30)/b16-14+/t24-,26?,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25944 InChIKey MVLMGUZQNIKFDI-VQVNFTCJSA-N Marvin 26.1 7 2026-09-18 -CPD-25945 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)=C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25945 InChI InChI=1S/C22H23NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5-12,20,24,26H,1H2,2-4H3,(H,23,25)/b6-5+/t20-,22+/m0/s1 C22H23NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25945 InChIKey QBZBACCGHXCJIP-KJXQILNXSA-N Marvin 26.1 7 2026-09-18 -CPD-25946 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(CC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25946 InChI InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1 C22H25NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25946 InChIKey ZRZQXSGEIJXJEO-RBBKRZOGSA-N Marvin 26.1 7 2026-09-18 -CPD-25947 SMILE CO[C@H]1C([O-])=[NH+]c2cccc(O)c2[C@]1(O)c1ccc(OC)cc1 C17H17NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25947 InChI InChI=1S/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/t15-,17+/m0/s1 C17H17NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25947 InChIKey RKXDYKMWUHSLGF-DOTOQJQBSA-N Marvin 26.1 7 2026-09-18 -CPD-25948 SMILE CO[C@H]1C([O-])=[NH+]c2ccccc2[C@]1(O)c1ccc(OC)cc1 C17H17NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25948 InChI InChI=1S/C17H17NO4/c1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2/h3-10,15,20H,1-2H3,(H,18,19)/t15-,17+/m0/s1 C17H17NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25948 InChIKey VCKUOSKDXLTBDG-DOTOQJQBSA-N Marvin 26.1 7 2026-09-18 -CPD-25949 SMILE COc1ccc(cc1)[C@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25949 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m0/s1 C16H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25949 InChIKey VJLVPUFVTPJHDI-GOEBONIOSA-N Marvin 26.1 7 2026-09-18 -CPD-25953 SMILE N1C=CC=CC=[NH+]1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25953 InChI InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25953 InChIKey LRANPJDWHYRCER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25954 SMILE N1C=CC=C[NH+]=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25954 InChI InChI=1S/C5H6N2/c1-2-4-7-5-6-3-1/h1-5H,(H,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25954 InChIKey JPPREFOETTUXDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25955 SMILE N1C=CC=[NH+]C=C1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25955 InChI InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-18 -CPD-25955 InChIKey POXWDTQUDZUOGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-25956 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O3)C(C)(C)O)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25956 InChI InChI=1S/C27H33NO7/c1-25(2,31)20-13-15-26(3,35-20)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25956 InChIKey UUEDXFOVEZEJLQ-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 -CPD-25957 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(C)(C)C(O)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25957 InChI InChI=1S/C27H33NO7/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30)/b13-12+/t22-,24?,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25957 InChIKey XEODWAJPLQOYPN-XARLSHHXSA-N Marvin 26.1 7 2026-09-18 -CPD-25958 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25958 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25958 InChIKey CVWJKBJRSZXDIW-WIAMJCSFSA-N Marvin 26.1 7 2026-09-18 -CPD-25960 SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-25960 InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-25960 InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25961 SMILE COc1ccc(cc1)[C@@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25961 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m0/s1 C16H15NO4 0 Marvin 26.1 7 2026-09-18 -CPD-25961 InChIKey VJLVPUFVTPJHDI-HOCLYGCPSA-N Marvin 26.1 7 2026-09-18 -CPD-25962 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)=O)c(O)c2[C@]1(O)c1ccc(OC)cc1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25962 InChI InChI=1S/C21H21NO6/c1-12(23)4-5-13-6-11-16-17(18(13)24)21(26,19(28-3)20(25)22-16)14-7-9-15(27-2)10-8-14/h4-11,19,24,26H,1-3H3,(H,22,25)/b5-4+/t19-,21+/m0/s1 C21H21NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25962 InChIKey XYRSQOXRWJBEIG-PXODQFSGSA-N Marvin 26.1 7 2026-09-18 -CPD-25964 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O3)C(C)=C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25964 InChI InChI=1S/C27H31NO6/c1-16(2)21-13-15-26(3,34-21)14-12-17-6-11-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-7-9-19(32-4)10-8-18/h6-12,14,21,24,29,31H,1,13,15H2,2-5H3,(H,28,30)/b14-12+/t21?,24-,26?,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25964 InChIKey BNZZZUQOYBAEPR-NWNQVQQSSA-N Marvin 26.1 7 2026-09-18 -CPD-25966 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25966 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26-,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-18 -CPD-25966 InChIKey CVWJKBJRSZXDIW-NURUMYOOSA-N Marvin 26.1 7 2026-09-18 -CPD-25969 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25969 InChI InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25969 InChIKey CPWPNTRWIIAFEG-DOEKTCAHSA-N Marvin 26.1 7 2026-09-18 -CPD-25970 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25970 InChI InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26+,27+/m0/s1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25970 InChIKey CPWPNTRWIIAFEG-WYMJOSIYSA-N Marvin 26.1 7 2026-09-18 -CPD-25971 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(CCC(=C)\C=C\C=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25971 InChI InChI=1S/C27H31NO5/c1-17(2)7-6-8-18(3)9-10-19-11-16-22-23(24(19)29)27(31,25(33-5)26(30)28-22)20-12-14-21(32-4)15-13-20/h6-8,11-16,25,29,31H,3,9-10H2,1-2,4-5H3,(H,28,30)/b8-6+/t25-,27+/m0/s1 C27H31NO5 0 Marvin 26.1 7 2026-09-18 -CPD-25971 InChIKey OJCRLRYBDOCMFF-XLOCCFJHSA-N Marvin 26.1 7 2026-09-18 -CPD-25972 SMILE CN1C(Cc2ccccc2)=Nc2ccccc2C1=O C16H14N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25972 InChI InChI=1S/C16H14N2O/c1-18-15(11-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16(18)19/h2-10H,11H2,1H3 C16H14N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25972 InChIKey JGSQZCHIKVHDQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25975 SMILE CN1[C@@H](CCc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C18H18N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25975 InChI InChI=1S/C18H18N2O2/c1-20-16(12-11-13-7-3-2-4-8-13)17(21)19-15-10-6-5-9-14(15)18(20)22/h2-10,16H,11-12H2,1H3,(H,19,21)/t16-/m0/s1 C18H18N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-25975 InChIKey SOFQQKCHVVNLSC-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -CPD-25976 SMILE CN1C(CCc2ccccc2)=Nc2ccccc2C1=O C17H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25976 InChI InChI=1S/C17H16N2O/c1-19-16(12-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17(19)20/h2-10H,11-12H2,1H3 C17H16N2O 0 Marvin 26.1 7 2026-09-18 -CPD-25976 InChIKey XUVVZSSPYULLJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-25977 SMILE OC(=O)C1=C[N-]c2ccccc2C1=O C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25977 InChI InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H2,11,12,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25977 InChIKey CVXCNANTLDZRHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25978 SMILE OC[C@H](O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25978 InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m0/s1 C3H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-25978 InChIKey RBNPOMFGQQGHHO-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-25979 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(Cl)cc12 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25979 InChI InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-4-3-7(13)5-10(8)14/h3-6H,2H2,1H3,(H,16,17)/p-1 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-18 -CPD-25979 InChIKey QZUCTUIUIAGUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-25980 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O)C(C)(C)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25980 InChI InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-18 -CPD-25980 InChIKey UTNVYRJWGOKFBF-RPJCIHFCSA-N Marvin 26.1 7 2026-09-18 -CPD-25981 SMILE CCCCCCCC[C@@H]1N=C([O-])C[C@@H]1O C12H22NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25981 InChI InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-10-11(14)9-12(15)13-10/h10-11,14H,2-9H2,1H3,(H,13,15)/p-1/t10-,11-/m0/s1 C12H22NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25981 InChIKey HLYBPMLJKZRUIZ-QWRGUYRKSA-M Marvin 26.1 7 2026-09-18 -CPD-25982 SMILE CCCCCC\C=C/CC[C@@H]1N=C([O-])C[C@@H]1O C14H24NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25982 InChI InChI=1S/C14H25NO2/c1-2-3-4-5-6-7-8-9-10-12-13(16)11-14(17)15-12/h7-8,12-13,16H,2-6,9-11H2,1H3,(H,15,17)/p-1/b8-7-/t12-,13-/m0/s1 C14H24NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-25982 InChIKey ZIRPPNXTWNUKCW-YHQHFJRFSA-M Marvin 26.1 7 2026-09-18 -CPD-25983 SMILE CCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C14H29NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25983 InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14(17)18/h12-13,16H,2-11,15H2,1H3,(H,17,18)/t12-,13-/m0/s1 C14H29NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25983 InChIKey HPENPQAENXGZGR-STQMWFEESA-N Marvin 26.1 7 2026-09-18 -CPD-25984 SMILE [NH3+][C@@H](CCCCCCCCCCC=C)[C@@H](O)CC([O-])=O C16H31NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25984 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h2,14-15,18H,1,3-13,17H2,(H,19,20)/t14-,15-/m0/s1 C16H31NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25984 InChIKey RBJSXXZNFQWYBV-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 -CPD-25985 SMILE CCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C12H25NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25985 InChI InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9,13H2,1H3,(H,15,16)/t10-,11-/m0/s1 C12H25NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25985 InChIKey HEQCNSONTUMANF-QWRGUYRKSA-N Marvin 26.1 7 2026-09-18 -CPD-25986 SMILE CCCCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C16H33NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25986 InChI InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h14-15,18H,2-13,17H2,1H3,(H,19,20)/t14-,15-/m0/s1 C16H33NO3 0 Marvin 26.1 7 2026-09-18 -CPD-25986 InChIKey XWKYBYBOBIGPCY-GJZGRUSLSA-N Marvin 26.1 7 2026-09-18 -CPD-25987 SMILE CCCCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C16H33NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25987 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m0/s1 C16H33NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25987 InChIKey XELWBYCKQCNAGY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -CPD-25988 SMILE CCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C14H29NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25988 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12,15H2,1H3,(H,16,17)/t13-/m0/s1 C14H29NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25988 InChIKey BVXKPGXJOLWHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -CPD-25989 SMILE CCCCCCCCCC[C@H]([NH3+])C([O-])=O C12H25NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25989 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1 C12H25NO2 0 Marvin 26.1 7 2026-09-18 -CPD-25989 InChIKey QUBNFZFTFXTLKH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -CPD-25991 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCNC(N)=[NH2+] C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-25991 InChI InChI=1S/C26H45N10O17P3S/c1-26(2,20(40)23(41)31-7-5-15(37)30-8-9-57-16(38)4-3-6-32-25(28)29)11-50-56(47,48)53-55(45,46)49-10-14-19(52-54(42,43)44)18(39)24(51-14)36-13-35-17-21(27)33-12-34-22(17)36/h12-14,18-20,24,39-40H,3-11H2,1-2H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,27,33,34)(H4,28,29,32)(H2,42,43,44)/p-4/t14-,18-,19-,20+,24-/m1/s1 C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-25991 InChIKey NTVQPFPOYQBNGP-CITAKDKDSA-J Marvin 26.1 7 2026-09-18 -CPD-25992 SMILE C[C@@H](CCC\C=C\CCCNC(N)=[NH2+])[C@@H]1OC(=O)\C(C)=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\[C@H]1C)OC(=O)CC([O-])=O C55H93N3O17 0 Marvin 26.1 7 2026-09-18 -CPD-25992 InChI InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15+,19-14+,32-17+,37-20+/t33-,34-,35-,36+,38-,39+,40+,41-,42-,43+,44-,45-,46-,47+,48-,51-,52-,55+/m0/s1 C55H93N3O17 0 Marvin 26.1 7 2026-09-18 -CPD-25992 InChIKey UVUPYXTUQSCQRV-DFIBHIQRSA-N Marvin 26.1 7 2026-09-18 -CPD-25994 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-18 -CPD-25994 InChI 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InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-26007 InChIKey NKXYOIJDQPQELO-GHWNLOBHSA-M Marvin 26.1 7 2026-09-18 -CPD-26008 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-26008 InChI InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-26008 InChIKey FPMFSFWYWZLDKP-DBVSHIMFSA-M Marvin 26.1 7 2026-09-18 -CPD-26009 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26009 InChI 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InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,15-17,19,21,23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26012 InChIKey CKYYSXHGVMGUHF-DZAYYQKZSA-M Marvin 26.1 7 2026-09-18 -CPD-26013 SMILE CC\C=C/CC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26013 InChI InChI=1S/C20H28O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,16-17,19,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t16-,17-,19-/m1/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26013 InChIKey MIQBRJSIFMYUMI-JDZYEVDGSA-M Marvin 26.1 7 2026-09-18 -CPD-26014 SMILE CC\C=C/CC(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26014 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,16-17,19,23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t16-,17-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26014 InChIKey VKWJBMGPOJGGEH-CULIAQGUSA-M Marvin 26.1 7 2026-09-18 -CPD-26015 SMILE CC\C=C/C[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26015 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,15-19,21-23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t15-,16+,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26015 InChIKey CXVSNXXZVREAAY-ZZDNQNJUSA-M Marvin 26.1 7 2026-09-18 -CPD-26016 SMILE CC\C=C/CC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26016 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,16-19,22-23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t16-,17-,18+,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26016 InChIKey SFIPKPLIAIHFIN-SSOCHGBASA-M Marvin 26.1 7 2026-09-18 -CPD-26017 SMILE CC\C=C/CC(=O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26017 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,16-19,22-23H,2,5,8-14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-/t16-,17-,18+,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD-26017 InChIKey HXZFUJOKKDZZNP-OOBVXFMPSA-M Marvin 26.1 7 2026-09-18 -CPD-26018 SMILE CC\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-18 -CPD-26018 InChI 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InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-294 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -CPD-296 SMILE [O-]C(=O)CCCC[C@@H](S)CCS C8H15O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-296 InChI InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H15O2S2 -1 Marvin 26.1 7 2026-09-18 -CPD-296 InChIKey IZFHEQBZOYJLPK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -CPD-2961 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-18 -CPD-2961 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-18 -CPD-2961 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-18 -CPD-298 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-298 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-298 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-2982 SMILE Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 C15H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-2982 InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C15H10O6 0 Marvin 26.1 7 2026-09-18 -CPD-2982 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-18 -CPD-299 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-299 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-18 -CPD-299 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD-3 SMILE O.O.O.O.[Mo] H2MoO4 0 Marvin 26.1 7 2026-09-18 -CPD-3 InChI InChI=1S/Mo.4H2O/h;4*1H2 H2MoO4 0 Marvin 26.1 7 2026-09-18 -CPD-3 InChIKey TVAATYMJWZHIQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-30 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-30 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-30 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-3001 SMILE Oc1cc2O\C(=C/c3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 C15H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-3001 InChI InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C15H10O7 0 Marvin 26.1 7 2026-09-18 -CPD-3001 InChIKey ACAAVKGSTVOIQB-BASWHVEKSA-N Marvin 26.1 7 2026-09-18 -CPD-301 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-18 -CPD-301 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-18 -CPD-301 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-18 -CPD-302 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-302 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-302 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-18 -CPD-3021 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-3021 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-3021 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-18 -CPD-303 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-18 -CPD-303 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-18 -CPD-303 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-304 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-304 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-304 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -CPD-3041 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-3041 InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-3041 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N Marvin 26.1 7 2026-09-18 -CPD-305 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-305 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-18 -CPD-305 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-306 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-306 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-306 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-18 -CPD-3061 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-3061 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1 C15H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-3061 InChIKey FURUXTVZLHCCNA-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-307 SMILE [NH3+][C@@H](CCC[NH2+]CCC([O-])=O)C([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-307 InChI InChI=1S/C8H16N2O4/c9-6(8(13)14)2-1-4-10-5-3-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1 C8H16N2O4 0 Marvin 26.1 7 2026-09-18 -CPD-307 InChIKey URXCSHLKVIJKBJ-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD-308 SMILE NC(=[NH2+])NCCC[C@H]([NH2+][C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-308 InChI InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1 C11H19N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD-308 InChIKey LMKYZBGVKHTLTN-NKWVEPMBSA-M Marvin 26.1 7 2026-09-18 -CPD-309 SMILE C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-309 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-18 -CPD-309 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -CPD-31 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-31 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-31 InChIKey XFTRTWQBIOMVPK-RXMQYKEDSA-L Marvin 26.1 7 2026-09-18 -CPD-310 SMILE CC([NH2+]C(C)C([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-310 InChI InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-310 InChIKey FIOHTMQGSFVHEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-311 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-311 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-311 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-312 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-312 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-312 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -CPD-313 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 -CPD-313 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 -CPD-313 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-3141 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-3141 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-3141 InChIKey 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InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -CPD-367 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -CPD-368 SMILE OC[C@@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-368 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 -CPD-368 InChIKey CUOKHACJLGPRHD-YVZJFKFKSA-N Marvin 26.1 7 2026-09-18 -CPD-3681 SMILE CCCCC[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-18 -CPD-3681 InChI InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-18 -CPD-3681 InChIKey DPBLXKKOBLCELK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-3682 SMILE NCC[NH3+] C2H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-3682 InChI InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1 C2H9N2 1 Marvin 26.1 7 2026-09-18 -CPD-3682 InChIKey PIICEJLVQHRZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-3683 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-3683 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -CPD-3683 InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 -CPD-3684 SMILE [O-]C1=NC(=O)N=C([O-])C1=O C4N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-3684 InChI InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)/p-2 C4N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-3684 InChIKey HIMXGTXNXJYFGB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-3685 SMILE [O-]C1=NC(=O)[N-]C1=O C3N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-3685 InChI InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)/p-2 C3N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-3685 InChIKey ZFLIKDUSUDBGCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-3686 SMILE CCC([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-3686 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-3686 InChIKey QWCKQJZIFLGMSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-3687 SMILE CCCCCCC([NH3+])C([O-])=O C8H17NO2 0 Marvin 26.1 7 2026-09-18 -CPD-3687 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) C8H17NO2 0 Marvin 26.1 7 2026-09-18 -CPD-3687 InChIKey AKVBCGQVQXPRLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-369 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-369 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-369 InChIKey FBPFZTCFMRRESA-UNTFVMJOSA-N Marvin 26.1 7 2026-09-18 -CPD-37 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-37 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -CPD-37 InChIKey IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-18 -CPD-370 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C8H13NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-370 InChI InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-2/t4-,5-,6-,7-/m1/s1 C8H13NO7 -2 Marvin 26.1 7 2026-09-18 -CPD-370 InChIKey LZKNVSNNPRQZJB-DBRKOABJSA-L Marvin 26.1 7 2026-09-18 -CPD-3703 SMILE CCOP(=O)(OCC)OCC C6H15O4P 0 Marvin 26.1 7 2026-09-18 -CPD-3703 InChI InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 C6H15O4P 0 Marvin 26.1 7 2026-09-18 -CPD-3703 InChIKey DQWPFSLDHJDLRL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-3705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-3705 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-3705 InChIKey QDFHPFSBQFLLSW-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-3706 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-3706 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-18 -CPD-3706 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-18 -CPD-3707 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -CPD-3707 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-18 -CPD-3707 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CPD-3708 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3708 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3708 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -CPD-3709 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-3709 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-3709 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-18 -CPD-371 SMILE CCCCCCCC=O C8H16O 0 Marvin 26.1 7 2026-09-18 -CPD-371 InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 C8H16O 0 Marvin 26.1 7 2026-09-18 -CPD-371 InChIKey NUJGJRNETVAIRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-3710 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3710 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3710 InChIKey YQUAKORMLHPSLZ-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD-3711 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3711 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-18 -CPD-3711 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD-3713 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -CPD-3713 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -CPD-3713 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -CPD-372 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-372 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-18 -CPD-372 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -CPD-3721 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 -CPD-3721 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-18 -CPD-3721 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-3722 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -CPD-3722 InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m1/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -CPD-3722 InChIKey BZQFBWGGLXLEPQ-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -CPD-3723 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD-3723 InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD-3723 InChIKey HQIDPEYTETUCNF-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD-3724 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD-3724 InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD-3724 InChIKey FOGRQMPFHUHIGU-XVFCMESISA-K Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -CPD-395 InChI InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 C7H8O 0 Marvin 26.1 7 2026-09-18 -CPD-395 InChIKey RDOXTESZEPMUJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-396 SMILE C[n+]1cccc(c1)C([O-])=N C7H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-396 InChI InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10) C7H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-396 InChIKey LDHMAVIPBRSVRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-397 SMILE C[S+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -CPD-397 InChI InChI=1S/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2S 1 Marvin 26.1 7 2026-09-18 -CPD-397 InChIKey YDBYJHTYSHBBAU-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -CPD-398 SMILE C[C@@H](C(=O)C([O-])=O)c1c[nH]c2ccccc12 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-398 InChI InChI=1S/C12H11NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3,(H,15,16)/p-1/t7-/m1/s1 C12H10NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-398 InChIKey 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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -CPD-4187 InChIKey UCTLRSWJYQTBFZ-DDPQNLDTSA-N Marvin 26.1 7 2026-09-18 -CPD-419 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 -CPD-419 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-18 -CPD-419 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-18 -CPD-42 SMILE CC(CS[*])C([O-])=O C4H6O2S -1 Marvin 26.1 7 2026-09-18 -CPD-420 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-420 InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-420 InChIKey OTCCIMWXFLJLIA-BYPYZUCNSA-K Marvin 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2026-09-18 -CPD-4202 InChIKey AOFQQLZNDSBFLN-HNNGNKQASA-L Marvin 26.1 7 2026-09-18 -CPD-4203 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 -CPD-4203 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-18 -CPD-4203 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-18 -CPD-4204 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-18 -CPD-4204 InChI InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-1/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-18 -CPD-4204 InChIKey MXFPFNSSZYNJGX-HNNGNKQASA-M Marvin 26.1 7 2026-09-18 -CPD-4205 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-4205 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD-4205 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-18 -CPD-4206 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 -CPD-4206 InChI InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-18 -CPD-4206 InChIKey IRILMCCKFANGJQ-HNNGNKQASA-L Marvin 26.1 7 2026-09-18 -CPD-4207 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-4207 InChI InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 C15H21N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-4207 InChIKey USVMJSALORZVDV-SDBHATRESA-N Marvin 26.1 7 2026-09-18 -CPD-4208 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-4208 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-4208 InChIKey GOSWTRUMMSCNCW-HNNGNKQASA-N Marvin 26.1 7 2026-09-18 -CPD-4209 SMILE CC(C)=CCNc1nc[nH]c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-18 -CPD-4209 InChI InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C10H13N5 0 Marvin 26.1 7 2026-09-18 -CPD-4209 InChIKey HYVABZIGRDEKCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-421 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-421 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-421 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -CPD-4210 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-18 -CPD-4210 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-18 -CPD-4210 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-18 -CPD-4211 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-4211 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-4211 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-422 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-422 InChI InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-422 InChIKey ZDSSCYCDBASEJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-4222 SMILE OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-4222 InChI InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 C22H22O10 0 Marvin 26.1 7 2026-09-18 -CPD-4222 InChIKey VGSYCWGXBYZLLE-QEEQPWONSA-N Marvin 26.1 7 2026-09-18 -CPD-4223 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-18 -CPD-4223 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-18 -CPD-4223 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-18 -CPD-423 SMILE OC(=[NH+]c1ccccc1C([O-])=O)c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-423 InChI InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) C14H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-423 InChIKey WXVLIIDDWFGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-424 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-424 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD-424 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD-4241 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-4241 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10+,13-,14-,15?,16-,17+,18+,19?/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-4241 InChIKey HIOAYNMZFIHQNS-GLLFFQQYSA-N Marvin 26.1 7 2026-09-18 -CPD-4242 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-4242 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-4242 InChIKey CJDRUOGAGYHKKD-SXKXKDIKSA-O Marvin 26.1 7 2026-09-18 -CPD-4243 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-4243 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-4243 InChIKey VTVQHYQGTTVKDE-QDHOPYFXSA-O Marvin 26.1 7 2026-09-18 -CPD-425 SMILE OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-425 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-425 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-426 SMILE [O-]C(=O)CNC([*])=O C3H3NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-4261 SMILE C[C@@]12CC[C@@H](CC1)C(C)(C)O2 C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-4261 InChI 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InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-4603 InChIKey XEHLLUQVSRLWMH-HMXKMONRSA-N Marvin 26.1 7 2026-09-18 -CPD-4604 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-18 -CPD-4604 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-18 -CPD-4604 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-4607 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(NCc3ccccc3)c12 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-4607 InChI InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 C18H21N5O5 0 Marvin 26.1 7 2026-09-18 -CPD-4607 InChIKey MFMRRPHRZQYKIJ-YYZLIPTLSA-N 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InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4614 InChIKey UUPDCCPAOMDMPT-GIHYWFGSSA-N Marvin 26.1 7 2026-09-18 -CPD-4615 SMILE CC(CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4615 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4615 InChIKey WSELIHNWDGFXRQ-CLORPHGJSA-N Marvin 26.1 7 2026-09-18 -CPD-4616 SMILE C[C@H](CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4616 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4616 InChIKey DRPMMLWYLAPTPK-JSYMRTRDSA-N Marvin 26.1 7 2026-09-18 -CPD-4617 SMILE C[C@@H](CCNc1nc[nH]c2ncnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4617 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4617 InChIKey QRZHDHJUYBONQQ-JSYMRTRDSA-N Marvin 26.1 7 2026-09-18 -CPD-4618 SMILE C\C(CO)=C/CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4618 InChI 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InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-18 -CPD-4620 InChIKey UUPDCCPAOMDMPT-MTQUCLQASA-N Marvin 26.1 7 2026-09-18 -CPD-4621 SMILE C[C@@H](CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H35N5O11 0 Marvin 26.1 7 2026-09-18 -CPD-4621 InChI InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9-,10+,11+,13+,14+,15-,16-,17+,18+,21-,22-/m0/s1 C22H35N5O11 0 Marvin 26.1 7 2026-09-18 -CPD-4621 InChIKey KDIRTCPHKDPWMQ-HOQAQFJJSA-N Marvin 26.1 7 2026-09-18 -CPD-4622 SMILE C\C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H33N5O11 0 Marvin 26.1 7 2026-09-18 -CPD-4622 InChI InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25)/b9-2+/t10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 C22H33N5O11 0 Marvin 26.1 7 2026-09-18 -CPD-4622 InChIKey DTPCZPXFOQSQNC-YDZGMUMUSA-N Marvin 26.1 7 2026-09-18 -CPD-463 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-463 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-463 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-18 -CPD-464 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-464 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40+/m0/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-464 InChIKey RVCNKTPCHZNAAO-IMSLGMFESA-K Marvin 26.1 7 2026-09-18 -CPD-465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-465 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30+/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-465 InChIKey ATZKAUGGNMSCCY-QLYDTTAWSA-K Marvin 26.1 7 2026-09-18 -CPD-466 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 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2026-09-18 -CPD-4663 InChI InChI=1S/C15H24O/c1-10(2)12-6-7-13-14(16)8-5-11(3)15(13,4)9-12/h7,11-12,14,16H,1,5-6,8-9H2,2-4H3/t11-,12-,14-,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-4663 InChIKey NJWPLFBOSCSZFA-QHSBEEBCSA-N Marvin 26.1 7 2026-09-18 -CPD-4664 SMILE C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-4664 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-4664 InChIKey YONHOSLUBQJXPR-UMVBOHGHSA-N Marvin 26.1 7 2026-09-18 -CPD-467 SMILE [NH3+][C@@H](CSCCS([O-])(=O)=O)C([O-])=O C5H10NO5S2 -1 Marvin 26.1 7 2026-09-18 -CPD-467 InChI InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)/p-1/t4-/m0/s1 C5H10NO5S2 -1 Marvin 26.1 7 2026-09-18 -CPD-467 InChIKey BVNVKGQFBDNXFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -CPD-468 SMILE [NH3+][C@@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-468 InChI 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C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-4702 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,18,20-21,23-25,29H,6,8-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-18 -CPD-4702 InChIKey JHIWIFRQJXLNEU-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 -CPD-4703 SMILE C[C@@H]1CCC=C(C)[C@@]11CC[C@@H](C1)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-4703 InChI InChI=1S/C15H24/c1-11(2)14-8-9-15(10-14)12(3)6-5-7-13(15)4/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-4703 InChIKey WEZDOYDDKIHCLM-ILXRZTDVSA-N Marvin 26.1 7 2026-09-18 -CPD-471 SMILE C[C@H](C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-471 InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-471 InChIKey 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InChI=1S/C5H6O4/c6-3-4(7)1-2-5(8)9/h3H,1-2H2,(H,8,9)/p-1 C5H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-473 InChIKey YHUFRVYVNKGICT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-474 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-474 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -CPD-474 InChIKey CXQWRCVTCMQVQX-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -CPD-4741 SMILE C[C@@H]1CC(=O)C=C(CO)[C@]11CC[C@H](C1)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4741 InChI InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h7,11-12,16H,1,4-6,8-9H2,2-3H3/t11-,12-,15+/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4741 InChIKey JPVDGXUSNAEUIC-JMSVASOKSA-N Marvin 26.1 7 2026-09-18 -CPD-4742 SMILE C[C@@H]1CC(=O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4742 InChI InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4742 InChIKey RXSSJEZNYYKUBE-BHPKHCPMSA-N Marvin 26.1 7 2026-09-18 -CPD-4743 SMILE C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-4743 InChI InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-18 -CPD-4743 InChIKey CEVNHRPKRNTGKO-ZSAUSMIDSA-N Marvin 26.1 7 2026-09-18 -CPD-4744 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-4744 InChI InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H24O3 0 Marvin 26.1 7 2026-09-18 -CPD-4744 InChIKey YIGYYGXJIDAEOF-OJVARPOJSA-N Marvin 26.1 7 2026-09-18 -CPD-4745 SMILE C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C C14H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4745 InChI InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 C14H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-4745 InChIKey XSCYYIVXGBKTOC-GZZJDILISA-N Marvin 26.1 7 2026-09-18 -CPD-4746 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](CO)[C@]11CC[C@H](C1)C(C)=C C15H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-4746 InChI InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-4746 InChIKey NPIIWZCGVADPIE-OJVARPOJSA-N Marvin 26.1 7 2026-09-18 -CPD-4748 SMILE CC([NH3+])CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-4748 InChI InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-4748 InChIKey OQEBBZSWEGYTPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-475 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-475 InChI InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-475 InChIKey SFGDEUSMQMGAFH-MJPABCAUSA-L Marvin 26.1 7 2026-09-18 -CPD-4750 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-4750 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-4750 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-18 -CPD-4751 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4751 InChI InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4751 InChIKey JQPDOKGAOXSRJD-SVEODPQUSA-N Marvin 26.1 7 2026-09-18 -CPD-4752 SMILE CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]22CC[C@@H]1C2 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4752 InChI InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4752 InChIKey MCRAOCBPZAIHJQ-QBYKVAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-4753 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4753 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4753 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-18 -CPD-4754 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4754 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-4754 InChIKey VCOVNILQQQZROK-PIKOESSRSA-N Marvin 26.1 7 2026-09-18 -CPD-476 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-476 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-476 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-477 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 -CPD-477 InChI InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 -CPD-477 InChIKey DBFXNHHIIKEXPP-JOJUGDBLSA-L Marvin 26.1 7 2026-09-18 -CPD-478 SMILE [O-]C(=O)C1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-478 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-478 InChIKey DWAKNKKXGALPNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-479 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 -CPD-479 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 -CPD-479 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-48 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-48 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-48 InChIKey LKZIEAUIOCGXBY-FONMRSAGSA-M Marvin 26.1 7 2026-09-18 -CPD-480 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -CPD-480 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-18 -CPD-480 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-4801 SMILE OC1C(Oc2cc(O)c(O)c(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 -CPD-4801 InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,14-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-18 -CPD-4801 InChIKey ZNBDQMJXQLCTLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-481 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 -CPD-481 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-18 -CPD-481 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-18 -CPD-482 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD-482 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD-482 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-18 -CPD-4821 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-4821 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-18 -CPD-4821 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-18 -CPD-4822 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-18 -CPD-4822 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-18 -CPD-4822 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-18 -CPD-4823 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C18H39N4O11 3 Marvin 26.1 7 2026-09-18 -CPD-4823 InChI InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O11 3 Marvin 26.1 7 2026-09-18 -CPD-4823 InChIKey WZDRWYJKESFZMB-FQSMHNGLSA-Q Marvin 26.1 7 2026-09-18 -CPD-4824 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -CPD-4824 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-18 -CPD-4824 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-18 -CPD-483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -CPD-483 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-18 -CPD-483 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-18 -CPD-484 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -CPD-484 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-18 -CPD-484 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-18 -CPD-4841 SMILE [O-]C(=O)c1cccc(n1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-4841 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -CPD-4841 InChIKey WJJMNDUMQPNECX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-485 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-485 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-485 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-18 -CPD-486 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-486 InChI InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1 C17H18N6O8P -1 Marvin 26.1 7 2026-09-18 -CPD-486 InChIKey VRPRDYILQKJWNN-XNIJJKJLSA-M Marvin 26.1 7 2026-09-18 -CPD-4861 SMILE CC(C)\C=N/O C4H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-4861 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3- C4H9NO 0 Marvin 26.1 7 2026-09-18 -CPD-4861 InChIKey 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InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-505 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-18 -CPD-506 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-506 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-506 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-18 -CPD-5061 SMILE [O-]C(=O)C(=O)CCCC(=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-5061 InChI InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)/p-2 C7H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-5061 InChIKey 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InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-51 InChIKey XUBCLKHKJZCPFZ-UMKPQZCOSA-N Marvin 26.1 7 2026-09-18 -CPD-510 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-18 -CPD-510 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-18 -CPD-510 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-18 -CPD-511 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 -CPD-511 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-18 -CPD-511 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 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InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19+,23+,24+,25-,29+/m0/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-513 InChIKey AAZZVFONLHYNDZ-UGDQNKSBSA-I Marvin 26.1 7 2026-09-18 -CPD-514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-514 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-514 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -CPD-5161 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5161 InChI InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/p-4/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106-,107-,108+/m1/s1 C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5161 InChIKey ZTJFEYPCTFISRM-VEZSZZSESA-J Marvin 26.1 7 2026-09-18 -CPD-5162 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5162 InChI InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-4/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5162 InChIKey BKUXVZCTYBVOAV-WPBMQZSPSA-J Marvin 26.1 7 2026-09-18 -CPD-5163 SMILE C[C@H](CCOP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C120H196N2O37P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5163 InChI 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C162H266N2O72P2 -4 Marvin 26.1 7 2026-09-18 -CPD-5170 InChIKey AALOZWVGCDVETJ-XUKIZSLSSA-J Marvin 26.1 7 2026-09-18 -CPD-518 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-18 -CPD-518 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-18 -CPD-518 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-18 -CPD-52 SMILE CCCC([C@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-52 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4?,5-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD-52 InChIKey LOLHYFQEDPGSHZ-AKGZTFGVSA-L Marvin 26.1 7 2026-09-18 -CPD-520 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 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26.1 7 2026-09-18 -CPD-5204 InChI InChI=1S/C32H48O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,19-22,25,33,35-36,40H,10-16H2,1-8H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O9 0 Marvin 26.1 7 2026-09-18 -CPD-5204 InChIKey JQYBXGHAERAJMN-DKYZHUEVSA-N Marvin 26.1 7 2026-09-18 -CPD-5205 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-18 -CPD-5205 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-18 -CPD-5205 InChIKey QZJJDOYZVRUEDY-DKYZHUEVSA-N Marvin 26.1 7 2026-09-18 -CPD-521 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD-521 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-556 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-18 -CPD-556 InChIKey FSMCJUNYLQOAIM-UQBZCTSOSA-N Marvin 26.1 7 2026-09-18 -CPD-5561 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O5 0 Marvin 26.1 7 2026-09-18 -CPD-5561 InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1 C24H36O5 0 Marvin 26.1 7 2026-09-18 -CPD-5561 InChIKey PCZOHLXUXFIOCF-KVVRZSONSA-N Marvin 26.1 7 2026-09-18 -CPD-557 SMILE 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O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-56 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-56 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-560 SMILE CSC[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O4S 0 Marvin 26.1 7 2026-09-18 -CPD-560 InChI InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 C6H12O4S 0 Marvin 26.1 7 2026-09-18 -CPD-560 InChIKey OLVVOVIFTBSBBH-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 -CPD-5601 SMILE C[NH2+]CCO C3H10NO 1 Marvin 26.1 7 2026-09-18 -CPD-5601 InChI InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-18 -CPD-5601 InChIKey OPKOKAMJFNKNAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-5602 SMILE C[NH+](C)CCO C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-5602 InChI InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-18 -CPD-5602 InChIKey UEEJHVSXFDXPFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-562 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-562 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-562 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 -CPD-5621 SMILE CC(=O)C[N+](C)(C)C C6H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-5621 InChI InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1 C6H14NO 1 Marvin 26.1 7 2026-09-18 -CPD-5621 InChIKey LFWNPKYGVKNNAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C10H21NO6P 0 Marvin 26.1 7 2026-09-18 -CPD-564 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -CPD-564 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-18 -CPD-564 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-18 -CPD-565 SMILE C\C([O-])=N\C=C(\CC([O-])=O)C([O-])=O C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-565 InChI InChI=1S/C7H9NO5/c1-4(9)8-3-5(7(12)13)2-6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b5-3- C7H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-565 InChIKey CPBSBMPDIRRVGP-HYXAFXHYSA-K Marvin 26.1 7 2026-09-18 -CPD-566 SMILE NC(=[NH2+])NCCCCN=C(O)c1ccccc1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 -CPD-566 InChI InChI=1S/C12H18N4O/c13-12(14)16-9-5-4-8-15-11(17)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)(H4,13,14,16)/p+1 C12H19N4O 1 Marvin 26.1 7 2026-09-18 -CPD-566 InChIKey ZRBMNUPECIGKKJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-5661 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-5661 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-5661 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-18 -CPD-5662 SMILE [O-]C(=O)CCCCCC1[NH+]=C([O-])NC1CS C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-5662 InChI InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD-5662 InChIKey ZARFDBYKHCOTRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-567 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-567 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-567 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD-568 SMILE CC(O)=NCCC[NH2+]CCCC[NH3+] C9H23N3O 2 Marvin 26.1 7 2026-09-18 -CPD-568 InChI InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2 C9H23N3O 2 Marvin 26.1 7 2026-09-18 -CPD-568 InChIKey MQTAVJHICJWXBR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-5682 SMILE OC(CC([O-])=O)C=O C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-5682 InChI InChI=1S/C4H6O4/c5-2-3(6)1-4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 C4H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-5682 InChIKey QWHDXIUUXWGQME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-5683 SMILE [O-]C(=O)CCCCCC1SCC([O-])=N1 C9H13NO3S -2 Marvin 26.1 7 2026-09-18 -CPD-5683 InChI InChI=1S/C9H15NO3S/c11-7-6-14-8(10-7)4-2-1-3-5-9(12)13/h8H,1-6H2,(H,10,11)(H,12,13)/p-2 C9H13NO3S -2 Marvin 26.1 7 2026-09-18 -CPD-5683 InChIKey CSOJYIADHHNGRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-569 SMILE CC(O)=NCCCC[NH3+] C6H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-569 InChI InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/p+1 C6H15N2O 1 Marvin 26.1 7 2026-09-18 -CPD-569 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-57 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-57 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -CPD-57 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 -CPD-5702 SMILE COc1ccc(cc1OC)C(O)CO C10H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-5702 InChI InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C10H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-5702 InChIKey KFMXFWBXSCYUCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-571 SMILE OCCNC(=O)CCCCCCCCCCCC[*] C15H30NO2 0 Marvin 26.1 7 2026-09-18 -CPD-5721 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-18 -CPD-5721 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-18 -CPD-5721 InChIKey DQYLUXSLBKMGQE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-5722 SMILE Nc1nc([S-])[nH]c2ncnc12 C5H4N5S -1 Marvin 26.1 7 2026-09-18 -CPD-5722 InChI InChI=1S/C5H5N5S/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)/p-1 C5H4N5S -1 Marvin 26.1 7 2026-09-18 -CPD-5722 InChIKey LQJZZLRZEPKRRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-5723 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-5723 InChI InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-5723 InChIKey FXGXEFXCWDTSQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-5724 SMILE CSC1=NC(=[NH2+])[N-]c2[nH]cnc12 C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-5724 InChI InChI=1S/C6H6N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H2-,7,8,9,10,11)/q-1/p+1 C6H7N5S 0 Marvin 26.1 7 2026-09-18 -CPD-5724 InChIKey GAJGYRNREAFAEO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-5727 SMILE NC1=NC2=C(C(=O)N1)[N+]1=CN(CC1CN2)c1ccc(cc1)C(=O)NC(CCC(=O)NC(CCC([*])=O)C([O-])=O)C([O-])=O C25H26N8O8 -1 Marvin 26.1 7 2026-09-18 -CPD-573 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-573 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-573 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CPD-574 SMILE [O-]C(=N)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H16N3O2S -1 Marvin 26.1 7 2026-09-18 -CPD-574 InChI InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/p-1/t6-,7-,9-/m0/s1 C10H16N3O2S -1 Marvin 26.1 7 2026-09-18 -CPD-574 InChIKey XFLVBMBRLSCJAI-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-18 -CPD-5741 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-5741 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 2026-09-18 -CPD-5741 InChIKey JUVIOZPCNVVQFO-HBGVWJBISA-N Marvin 26.1 7 2026-09-18 -CPD-5742 SMILE CCC1(CCC(C)C)C([O-])=NC(=O)[NH+]=C1[O-] C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5742 InChI InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)/p-1 C11H17N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5742 InChIKey VIROVYVQCGLCII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-5743 SMILE [O-]\C(=C/C(=O)c1cccs1)C(F)(F)F C8H4F3O2S -1 Marvin 26.1 7 2026-09-18 -CPD-5743 InChI InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,13H/p-1/b7-4- C8H4F3O2S -1 Marvin 26.1 7 2026-09-18 -CPD-5743 InChIKey UGHMGUXSEYFBLC-DAXSKMNVSA-M Marvin 26.1 7 2026-09-18 -CPD-5744 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-5744 InChI InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-18 -CPD-5744 InChIKey UIFFUZWRFRDZJC-SBOOETFBSA-N Marvin 26.1 7 2026-09-18 -CPD-575 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-575 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-18 -CPD-575 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-576 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-5761 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O C12H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-5761 InChI InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 C12H22O2 0 Marvin 26.1 7 2026-09-18 -CPD-5761 InChIKey XHXUANMFYXWVNG-ADEWGFFLSA-N Marvin 26.1 7 2026-09-18 -CPD-577 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7 2026-09-18 -CPD-5804 InChIKey DZWLQKNUQNGEPR-HMUNZLOLSA-N Marvin 26.1 7 2026-09-18 -CPD-581 SMILE CN(C)C=O C3H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-581 InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-18 -CPD-581 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-582 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 -CPD-582 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-18 -CPD-582 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-18 -CPD-5821 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-5845 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-5845 InChIKey HCOOTBJPHHNRCV-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 -CPD-5846 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5846 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5846 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-18 -CPD-5847 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-5847 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-5847 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-18 -CPD-586 SMILE CCCCC(O)=N C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-586 InChI InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) C5H11NO 0 Marvin 26.1 7 2026-09-18 -CPD-586 InChIKey IPWFJLQDVFKJDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-5861 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-5861 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-5861 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 -CPD-587 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-587 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-587 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -CPD-5881 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-5881 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD-5881 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-18 -CPD-59 SMILE CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-59 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-59 InChIKey UKAYSZOBJMGOTG-NVZNDERGSA-M Marvin 26.1 7 2026-09-18 -CPD-590 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-590 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-590 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -CPD-591 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-591 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-591 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-592 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-592 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-592 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-5921 SMILE O[C@H](Cc1ccccc1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5921 InChI InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5921 InChIKey VOXXWSYKYCBWHO-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -CPD-5922 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-5922 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-5922 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-18 -CPD-5923 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 -CPD-5923 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-18 -CPD-5923 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -CPD-593 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-18 -CPD-593 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-18 -CPD-593 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-594 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-594 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-594 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-5941 SMILE CC\C=C/C[C@@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5941 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5941 InChIKey ZNJFBWYDHIGLCU-RWCMCFKCSA-M Marvin 26.1 7 2026-09-18 -CPD-5943 SMILE CC\C=C/C[C@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5943 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-18 -CPD-5943 InChIKey ZNJFBWYDHIGLCU-CMIOBCHKSA-M Marvin 26.1 7 2026-09-18 -CPD-5944 SMILE Cc1ccc2ccccc2n1 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-5944 InChI InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-18 -CPD-5944 InChIKey SMUQFGGVLNAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-595 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-18 -CPD-595 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-18 -CPD-595 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-596 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-596 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-18 -CPD-596 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-18 -CPD-5961 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-5961 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-18 -CPD-5961 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-18 -CPD-5962 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-5962 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-5962 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-18 -CPD-597 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-18 -CPD-597 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-18 -CPD-597 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-598 SMILE [NH3+]C(NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-598 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9) C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -CPD-598 InChIKey VTFWFHCECSOPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-599 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-599 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD-599 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-6 SMILE [*]S[Fe]1(S[*])S[Fe](S[*])(S[*])S1 Fe2S6 0 Marvin 26.1 7 2026-09-18 -CPD-60 SMILE [O-]C1=NC=[NH+]C1 C3H4N2O 0 Marvin 26.1 7 2026-09-18 -CPD-60 InChI InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-18 -CPD-60 InChIKey CAAMSDWKXXPUJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-600 SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-600 InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -CPD-600 InChIKey ADZLWSMFHHHOBV-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -CPD-6001 SMILE OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-6001 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -CPD-6001 InChIKey HMFHBZSHGGEWLO-FCAWWPLPSA-N Marvin 26.1 7 2026-09-18 -CPD-601 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -CPD-601 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-18 -CPD-601 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-18 -CPD-602 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -CPD-602 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-18 -CPD-602 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -CPD-6021 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C12H24O11 0 Marvin 26.1 7 2026-09-18 -CPD-6021 InChI InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 C12H24O11 0 Marvin 26.1 7 2026-09-18 -CPD-6021 InChIKey SERLAGPUMNYUCK-DCUALPFSSA-N Marvin 26.1 7 2026-09-18 -CPD-603 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-603 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-603 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD-6041 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6041 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6041 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-18 -CPD-605 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-605 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-605 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-606 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-606 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD-606 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-18 -CPD-6061 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-6061 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -CPD-6061 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -CPD-607 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -CPD-607 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-18 -CPD-607 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -CPD-608 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-6082 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 -CPD-6082 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -CPD-6082 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-609 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -CPD-609 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-18 -CPD-609 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-18 -CPD-61 SMILE C[C@H](C([O-])=O)C(C)(O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-61 InChI 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SMILE Oc1ccc(CNC2=C3NCN=C3[N-]C=N2)cc1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 -CPD-6162 InChI InChI=1S/C12H12N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 -CPD-6162 InChIKey PXFPWSPOVGIEJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-617 SMILE CC(=O)CC(=O)CC(=O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-617 InChI InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1 C7H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-617 InChIKey VAKFRAZWNDUNDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-618 SMILE CC(O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-618 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-618 InChIKey HHKPKXCSHMJWCF-WVBDSBKLSA-K Marvin 26.1 7 2026-09-18 -CPD-6181 SMILE C[N+](C)(C)CCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-6181 InChI InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD-6181 InChIKey ACZVSMNFVFBOTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6182 SMILE CC([O-])=N[C@H]1[C@H]2O[C@@](C[C@@H]1O)(O[C@@H]2[C@H](O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-18 -CPD-6182 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-18 -CPD-6182 InChIKey NCMJSVDTRDLWJE-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 -CPD-62 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -CPD-62 InChI InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-18 -CPD-62 InChIKey ULPVJDOMCRTJSN-RVXWVPLUSA-N Marvin 26.1 7 2026-09-18 -CPD-620 SMILE CCC(O)(CC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-620 InChI InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-620 InChIKey YVYGHRNLPUMVBU-ZCFIWIBFSA-L Marvin 26.1 7 2026-09-18 -CPD-6201 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6201 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6201 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 -CPD-6202 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6202 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6202 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-18 -CPD-6203 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)COC2=O C20H25O6 -1 Marvin 26.1 7 2026-09-18 -CPD-6203 InChI InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1 C20H25O6 -1 Marvin 26.1 7 2026-09-18 -CPD-6203 InChIKey GAQSCLQIDHHPEE-BGACTFDASA-M Marvin 26.1 7 2026-09-18 -CPD-621 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-621 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-621 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-622 SMILE C[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-622 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7+/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -CPD-622 InChIKey YNOXCRMFGMSKIJ-NFNCENRGSA-K Marvin 26.1 7 2026-09-18 -CPD-6221 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C([O-])=O)C(=C)C4)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 -CPD-6221 InChI InChI=1S/C20H26O7/c1-9-7-19-8-10(9)3-4-11(19)20(17(26)27)6-5-12(21)18(2,16(24)25)14(20)13(19)15(22)23/h10-14,21H,1,3-8H2,2H3,(H,22,23)(H,24,25)(H,26,27)/p-3/t10-,11-,12+,13-,14-,18-,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 -CPD-6221 InChIKey UYRCHWLYXIQJKK-HMRRIYTKSA-K Marvin 26.1 7 2026-09-18 -CPD-6222 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@H](CC[C@H]3[C@@]2(C[C@H](O)[C@@H]1O)C([O-])=O)C(=C)C4)C([O-])=O C20H23O8 -3 Marvin 26.1 7 2026-09-18 -CPD-6222 InChI 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SGZFJWQQBHYNNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6364 SMILE OC1Oc2ccccc2[NH+]=C1[O-] C8H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-6364 InChI InChI=1S/C8H7NO3/c10-7-8(11)12-6-4-2-1-3-5(6)9-7/h1-4,8,11H,(H,9,10) C8H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-6364 InChIKey VMQBFYRBJKDACN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6365 SMILE OC1Oc2ccccc2N(O)C1=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 -CPD-6365 InChI InChI=1S/C8H7NO4/c10-7-8(11)13-6-4-2-1-3-5(6)9(7)12/h1-4,8,11-12H C8H7NO4 0 Marvin 26.1 7 2026-09-18 -CPD-6365 InChIKey COVOPZQGJGUPEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6366 SMILE COc1ccc2N(O)C(=O)C(O)Oc2c1 C9H9NO5 0 Marvin 26.1 7 2026-09-18 -CPD-6366 InChI InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3 C9H9NO5 0 Marvin 26.1 7 2026-09-18 -CPD-6366 InChIKey GDNZNIJPBQATCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6367 SMILE OC1Oc2cc(O)ccc2N(O)C1=O C8H7NO5 0 Marvin 26.1 7 2026-09-18 -CPD-6367 InChI 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InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-18 -CPD-639 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-640 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-640 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-640 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -CPD-6401 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -CPD-6401 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-18 -CPD-6401 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD-6402 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -CPD-6402 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-18 -CPD-6402 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -CPD-6403 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-18 -CPD-6403 InChI InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-18 -CPD-6403 InChIKey BGNRTMCCDBRFLL-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD-6404 SMILE COc1ccc2[NH+]=C([O-])C(O)Oc2c1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-6404 InChI InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) C9H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD-6404 InChIKey NDEPTLCFICMYLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6405 SMILE [O-]C1=[NH+]c2ccccc2OC1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-6405 InChI InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) C8H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-6405 InChIKey QRCGFTXRXYMJOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-641 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-641 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD-641 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-18 -CPD-642 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -CPD-642 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-18 -CPD-642 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-18 -CPD-6421 SMILE COC(=O)\C=C\c1ccccc1 C10H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-6421 InChI InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ C10H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-6421 InChIKey CCRCUPLGCSFEDV-BQYQJAHWSA-N Marvin 26.1 7 2026-09-18 -CPD-643 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -CPD-643 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-18 -CPD-643 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-18 -CPD-644 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-644 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -CPD-644 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-18 -CPD-6441 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-6441 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-6441 InChIKey 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InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-647 InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-648 SMILE O[C@H](C#N)c1ccc(O)cc1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-648 InChI InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD-648 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -CPD-6481 SMILE COc1cc(CC=C)ccc1O C10H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-6481 InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 C10H12O2 0 Marvin 26.1 7 2026-09-18 -CPD-6481 InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6482 SMILE COc1ccc(CC=C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-6482 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-6482 InChIKey ZYEMGPIYFIJGTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6483 SMILE Oc1ccc(CC=C)cc1 C9H10O 0 Marvin 26.1 7 2026-09-18 -CPD-6483 InChI InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 C9H10O 0 Marvin 26.1 7 2026-09-18 -CPD-6483 InChIKey RGIBXDHONMXTLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6484 SMILE COc1ccc(CC=C)cc1 C10H12O 0 Marvin 26.1 7 2026-09-18 -CPD-6484 InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 C10H12O 0 Marvin 26.1 7 2026-09-18 -CPD-6484 InChIKey ZFMSMUAANRJZFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6485 SMILE CC(=O)C(O)CO C4H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-6485 InChI InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3 C4H8O3 0 Marvin 26.1 7 2026-09-18 -CPD-6485 InChIKey SEYLPRWNVFCVRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-649 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-649 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-18 -CPD-649 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-18 -CPD-65 SMILE N#CSCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-65 InChI InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-18 -CPD-65 InChIKey ABNDFSOIUFLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-650 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-650 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-650 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-18 -CPD-6501 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-6501 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-18 -CPD-6501 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-651 SMILE CC(=O)[C@]12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -CPD-651 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44+/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-18 -CPD-651 InChIKey IOBDBIPWYQGVMM-OQIQSJIMSA-G Marvin 26.1 7 2026-09-18 -CPD-653 SMILE 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[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-659 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-659 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-18 -CPD-66 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-66 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-18 -CPD-66 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-660 SMILE O[C@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-660 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -CPD-660 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -CPD-6601 SMILE CC(C)C[C@@H](N=C([O-])CN=C([O-])C(C)(C)N=C([O-])[C@@H](N=C([O-])C(C)(C)N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCN1C(=O)C(C)(C)N=C(C)[O-])C(C)C)C([O-])=NC(C)(C)C(=O)N1CCC[C@H]1C(C)[NH2+][C@H](C(C)C)C([O-])=NC(C)(C)C([O-])=NC(C)(C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@H](CO)Cc1ccccc1 C93H135N22O24 -19 Marvin 26.1 7 2026-09-18 -CPD-6601 InChI 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InChI=1S/C45H54N4O17/c1-21(50)45-40-26(15-37(61)62)41(2,13-12-35(57)58)30(47-40)16-27-22(6-9-32(51)52)25(14-36(59)60)44(5,48-27)18-29-23(7-10-33(53)54)42(3,19-38(63)64)31(46-29)17-28(49-45)24(8-11-34(55)56)43(45,4)20-39(65)66/h17,24,49H,6-16,18-20H2,1-5H3,(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)/p-7/b28-17-/t24-,41-,42+,43+,44?,45+/m1/s1 C45H47N4O17 -7 Marvin 26.1 7 2026-09-18 -CPD-662 InChIKey OUPXZNRNMLYOGK-YMEZBZPWSA-G Marvin 26.1 7 2026-09-18 -CPD-6622 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O C27H30O11 0 Marvin 26.1 7 2026-09-18 -CPD-6622 InChI InChI=1S/C27H30O11/c1-35-21-11-15(5-9-19(21)31)3-7-17(29)13-18(30)8-4-16-6-10-20(22(12-16)36-2)37-27-26(34)25(33)24(32)23(14-28)38-27/h3-13,23-29,31-34H,14H2,1-2H3/b7-3+,8-4+,17-13-/t23-,24-,25+,26-,27-/m1/s1 C27H30O11 0 Marvin 26.1 7 2026-09-18 -CPD-6622 InChIKey SHKKKJAZAXOQJJ-LVCGPBKYSA-N Marvin 26.1 7 2026-09-18 -CPD-6623 SMILE 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InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-6744 InChIKey GKDKOMAJZATYAY-UOTPTPDRSA-H Marvin 26.1 7 2026-09-18 -CPD-6745 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-6745 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5-,6+ C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-6745 InChIKey GKDKOMAJZATYAY-QWBQGLJISA-H Marvin 26.1 7 2026-09-18 -CPD-6746 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-6746 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+ C6H11O9P -2 Marvin 26.1 7 2026-09-18 -CPD-6746 InChIKey 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7 2026-09-18 -CPD-677 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-677 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD-677 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD-678 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-18 -CPD-678 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-18 -CPD-678 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-6781 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-6781 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-18 -CPD-6781 InChIKey MRVYFOANPDTYBY-JIGFOQOZSA-F Marvin 26.1 7 2026-09-18 -CPD-6782 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-6782 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-18 -CPD-6782 InChIKey GKDKOMAJZATYAY-PTQMNWPWSA-H Marvin 26.1 7 2026-09-18 -CPD-6783 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-6783 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4-,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD-6783 InChIKey PUVHMWJJTITUGO-PTQMNWPWSA-J Marvin 26.1 7 2026-09-18 -CPD-679 SMILE 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InChIKey KXSDPILWMGFJMM-OPRDCNLKSA-N Marvin 26.1 7 2026-09-18 -CPD-683 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -CPD-683 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-18 -CPD-683 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-18 -CPD-684 SMILE C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-684 InChI InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-684 InChIKey ZJMVJDFTNPZVMB-QOCMWZQCSA-N Marvin 26.1 7 2026-09-18 -CPD-685 SMILE CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-18 -CPD-685 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 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C\C1=C2\N[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 -CPD-688 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-18 -CPD-688 InChIKey BYLRAQWTUVCQLV-BRPYDKQXSA-I Marvin 26.1 7 2026-09-18 -CPD-6881 SMILE Oc1cc(O)c(C(=O)c2ccccc2)c(O)c1 C13H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-6881 InChI InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H C13H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-6881 InChIKey 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Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 C13H8O6 0 Marvin 26.1 7 2026-09-18 -CPD-6885 InChI InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H C13H8O6 0 Marvin 26.1 7 2026-09-18 -CPD-6885 InChIKey MPXAWSABMVLIBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6886 SMILE Oc1cc([O-])cc2Oc3c(O)c([O-])ccc3C(=O)c12 C13H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6886 InChI InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-2 C13H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD-6886 InChIKey CCEBJWKUMKKCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-689 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 -CPD-689 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-18 -CPD-689 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -CPD-69 SMILE [O-]C#N CNO -1 Marvin 26.1 7 2026-09-18 -CPD-69 InChI InChI=1S/CHNO/c2-1-3/h3H/p-1 CNO -1 Marvin 26.1 7 2026-09-18 -CPD-69 InChIKey XLJMAIOERFSOGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-690 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -CPD-690 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-18 -CPD-690 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 -CPD-6901 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-6901 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-6901 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-18 -CPD-691 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -CPD-691 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-18 -CPD-691 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-18 -CPD-692 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-692 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-692 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-18 -CPD-693 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-693 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-18 -CPD-693 InChIKey JLIDBLDQVAYHNE-YKALOCIXSA-M Marvin 26.1 7 2026-09-18 -CPD-694 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -CPD-694 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-18 -CPD-694 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-18 -CPD-6941 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 -CPD-6941 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-18 -CPD-6941 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-6942 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-6942 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-6942 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6943 SMILE NC(=[NH2+])NCCCCCC([O-])=O C7H15N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-6943 InChI InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10) C7H15N3O2 0 Marvin 26.1 7 2026-09-18 -CPD-6943 InChIKey NSDYIDKTTPXCRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6944 SMILE NC(=[NH2+])NOCCC([O-])=N C4H10N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-6944 InChI InChI=1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8) C4H10N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-6944 InChIKey YIKFZYLCEQFNSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6945 SMILE NC(=[NH2+])NCCCCC(O)=N C6H15N4O 1 Marvin 26.1 7 2026-09-18 -CPD-6945 InChI InChI=1S/C6H14N4O/c7-5(11)3-1-2-4-10-6(8)9/h1-4H2,(H2,7,11)(H4,8,9,10)/p+1 C6H15N4O 1 Marvin 26.1 7 2026-09-18 -CPD-6945 InChIKey SXCPWPDVSBBIAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-6947 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-6947 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H44O2 0 Marvin 26.1 7 2026-09-18 -CPD-6947 InChIKey UDYIPZFWVJJQJF-KQPZCCJBSA-N Marvin 26.1 7 2026-09-18 -CPD-6948 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-6948 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-6948 InChIKey JFSHUTJDVKUMTJ-QHPUVITPSA-N Marvin 26.1 7 2026-09-18 -CPD-6949 SMILE C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-6949 InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-6949 InChIKey XWMMEBCFHUKHEX-ZJJHUPNDSA-N Marvin 26.1 7 2026-09-18 -CPD-695 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-695 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD-695 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-18 -CPD-6950 SMILE C[C@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC=C1C C30H50O 0 Marvin 26.1 7 2026-09-18 -CPD-6950 InChI 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SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6974 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18+,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6974 InChIKey QYXZQZMPZUEEML-SHJCSGKRSA-M Marvin 26.1 7 2026-09-18 -CPD-6975 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6975 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6975 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-18 -CPD-6976 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C([O-])=O)cc1 C18H15O6 -1 Marvin 26.1 7 2026-09-18 -CPD-6976 InChI 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InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-6996 InChIKey UABMFOBSIHSWFQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-6997 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-6997 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-18 -CPD-6997 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-6998 SMILE Oc1ccc(cc1)C1=COc2cc([O-])c(O)cc2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6998 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-18 -CPD-6998 InChIKey GYLUFQJZYAJQDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe] Fe4S4 0 Marvin 26.1 7 2026-09-18 -CPD-7 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2 Fe4S4 0 Marvin 26.1 7 2026-09-18 -CPD-7 InChIKey PTTXNOSMDBWCQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-70 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)C(O)[C@@H](O)C[*])[C@H](O)[C@H](O)COP([O-])([O-])=O C18H36NO22P3 -3 Marvin 26.1 7 2026-09-18 -CPD-700 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-700 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -CPD-700 InChIKey ZEPNVCGPJXYABB-LOIOQLKMSA-N Marvin 26.1 7 2026-09-18 -CPD-7000 SMILE CC(C)C=O C4H8O 0 Marvin 26.1 7 2026-09-18 -CPD-7000 InChI InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-18 -CPD-7000 InChIKey AMIMRNSIRUDHCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7002 SMILE C[C@@H](CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7002 InChI InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+/t19-/m1/s1 C20H35O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7002 InChIKey YJGANOFPASCZBK-WCNZLWBOSA-K Marvin 26.1 7 2026-09-18 -CPD-7003 SMILE C[C@H](CCC[C@H](C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7003 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H37O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7003 InChIKey VZBGWADXUJSBTI-PYDDKJGSSA-K Marvin 26.1 7 2026-09-18 -CPD-7004 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H71MgN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-7004 InChI InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41,51,57,61H,1,14-17,19,21-25,27H2,2-12H3;/q;+2/p+1/b32-20+,34-26+,42-28-,43-29-,47-30-,52-50-;/t33-,37+,41+,51?;/m1./s1 C55H71MgN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-7004 InChIKey NZQNKVRPFQWCAF-UPOLZRBWSA-O Marvin 26.1 7 2026-09-18 -CPD-7005 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H69MgN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-7005 InChI InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51,57,61H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p+1/b32-20+,33-22+,34-26+,42-28-,43-29-,47-30-,52-50-;/t37-,41-,51?;/m0./s1 C55H69MgN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-7005 InChIKey DEUDRJWHLUJFMK-GKQRUGJESA-O Marvin 26.1 7 2026-09-18 -CPD-7006 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H73MgN4O5 3 Marvin 26.1 7 2026-09-18 -CPD-7006 InChI 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C27H34O14 0 Marvin 26.1 7 2026-09-18 -CPD-7067 InChI InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1 C27H34O14 0 Marvin 26.1 7 2026-09-18 -CPD-7067 InChIKey CWBZAESOUBENAP-IKACCGSXSA-N Marvin 26.1 7 2026-09-18 -CPD-7069 SMILE COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1O C28H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-7069 InChI InChI=1S/C28H36O15/c1-11-21(33)23(35)25(37)27(41-11)40-10-19-22(34)24(36)26(38)28(43-19)42-13-8-16(31)20(17(32)9-13)14(29)5-3-12-4-6-18(39-2)15(30)7-12/h4,6-9,11,19,21-28,30-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H36O15 0 Marvin 26.1 7 2026-09-18 -CPD-7069 InChIKey RLZYBHOBTOBLGG-PJOVQGMDSA-N Marvin 26.1 7 2026-09-18 -CPD-707 SMILE 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2026-09-18 -CPD-7075 InChIKey QUQPHWDTPGMPEX-QJBIFVCTSA-N Marvin 26.1 7 2026-09-18 -CPD-7076 SMILE CCC(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7076 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7076 InChIKey WLAMNBDJUVNPJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7077 SMILE C\C=C(/C)C([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7077 InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ C5H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7077 InChIKey UIERETOOQGIECD-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -CPD-7078 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7078 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD-7078 InChIKey JAGVZTPGBCMIPN-HVMPVDAASA-L Marvin 26.1 7 2026-09-18 -CPD-7079 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-7079 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-7079 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-18 -CPD-708 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 -CPD-708 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -CPD-708 InChIKey CPQUIAPJXYFMHN-PODYLUTMSA-N Marvin 26.1 7 2026-09-18 -CPD-7080 SMILE COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-7080 InChI InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-18 -CPD-7080 InChIKey HMUJXQRRKBLVOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7081 SMILE CC[C@H]1C[C@]1(N=C(O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(C)=C C20H29NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7081 InChI InChI=1S/C20H29NO2/c1-5-13-9-16-15(7-8-18(16)22)17(10-13)19(23)21-20(12(3)4)11-14(20)6-2/h10,13-16H,3,5-9,11H2,1-2,4H3,(H,21,23)/t13-,14+,15+,16+,20+/m1/s1 C20H29NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7081 InChIKey YKXGLBBFZOVSBK-HYUNPYRHSA-N Marvin 26.1 7 2026-09-18 -CPD-7082 SMILE N#[CH]~[K+] CHKN 1 Marvin 26.1 7 2026-09-18 -CPD-7084 SMILE [S-]C(=[NH2+])Nc1ccccc1 C7H8N2S 0 Marvin 26.1 7 2026-09-18 -CPD-7084 InChI InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10) C7H8N2S 0 Marvin 26.1 7 2026-09-18 -CPD-7084 InChIKey FULZLIGZKMKICU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7087 SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-18 -CPD-7087 InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1 C15H12O8 0 Marvin 26.1 7 2026-09-18 -CPD-7087 InChIKey KJXSIXMJHKAJOD-LSDHHAIUSA-N Marvin 26.1 7 2026-09-18 -CPD-7088 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-7088 InChI InChI=1S/C15H14O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,13-22H/t13-,14-,15+/m0/s1 C15H14O8 0 Marvin 26.1 7 2026-09-18 -CPD-7088 InChIKey ZEACOKJOQLAYTD-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -CPD-709 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-18 -CPD-709 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-18 -CPD-709 InChIKey DDJMOMHMVFXEQF-JBQSTXLYSA-N Marvin 26.1 7 2026-09-18 -CPD-7090 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1cc(O)c(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-7090 InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5H,(H5-,16,17,18,19,20,21)/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-18 -CPD-7090 InChIKey JKHRCGUTYDNCLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7092 SMILE C[C@]12C3C(OC1=O)C=C1C[C@@](C)(CCC1[C@@]3(C)CCC2=O)C=C C20H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-7092 InChI InChI=1S/C20H26O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-14,16H,1,6-9,11H2,2-4H3/t13?,14?,16?,18-,19-,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-18 -CPD-7092 InChIKey MPHXYQVSOFGNEN-QCZCYNOHSA-N Marvin 26.1 7 2026-09-18 -CPD-7093 SMILE CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3C(=O)C[C@H]12 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-7093 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-7093 InChIKey QOWLIQGNZBOQNG-JECYIRHJSA-N Marvin 26.1 7 2026-09-18 -CPD-7094 SMILE C[C@H]1C2CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]3(C)[C@@H]2C(=O)C=C1C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-7094 InChI InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13?,15-,16-,17+,20-/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-7094 InChIKey XVEOIKIXOSKAFL-HLVXAQHSSA-N Marvin 26.1 7 2026-09-18 -CPD-7096 SMILE Oc1ccc(cc1)-c1ccc2c([O-])cc(O)cc2[o+]1 C15H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-7096 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18) C15H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-7096 InChIKey ZKMZBAABQFUXFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7097 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-7097 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19+,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-7097 InChIKey XDSYKASBVOZOAG-JYBIWHBTSA-N Marvin 26.1 7 2026-09-18 -CPD-7099 SMILE C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC([O-])=NC(=O)C1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-7099 InChI InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/p-1/t8-,9-,11-,12+/m0/s1 C15H22NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-7099 InChIKey YPHMISFOHDHNIV-FSZOTQKASA-M Marvin 26.1 7 2026-09-18 -CPD-71 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-71 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-71 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-18 -CPD-710 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O 0 Marvin 26.1 7 2026-09-18 -CPD-710 InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H50O 0 Marvin 26.1 7 2026-09-18 -CPD-710 InChIKey ARYTXMNEANMLMU-ATEDBJNTSA-N Marvin 26.1 7 2026-09-18 -CPD-7100 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-7100 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-18 -CPD-7100 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -CPD-7101 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 -CPD-7101 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-1/t20-/m1/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-18 -CPD-7108 InChIKey DRSITEVYZGOOQG-HXUWFJFHSA-M Marvin 26.1 7 2026-09-18 -CPD-7109 SMILE CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-7109 InChI InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-7109 InChIKey LWLGKGHHVBVDKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-711 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-711 InChI InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-711 InChIKey XOCKKQKIUYNBRG-XYCVKZCMSA-N Marvin 26.1 7 2026-09-18 -CPD-7110 SMILE CC(C)CC(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7110 InChI InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28-29H,10,13-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7110 InChIKey LSDULPZJLTZEFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7111 SMILE CC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C25H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7111 InChI InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,27-28H,10,13-14H2,1-8H3/p-1 C25H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7111 InChIKey UNCDMWKTFLUPHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7113 SMILE CCCCC\C=C/C\C=C/C(O)C(O)CCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7113 InChI 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Marvin 26.1 7 2026-09-18 -CPD-7157 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-7157 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-7157 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-18 -CPD-7158 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O4 0 Marvin 26.1 7 2026-09-18 -CPD-7158 InChI InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H82O4 0 Marvin 26.1 7 2026-09-18 -CPD-7158 InChIKey ALAJATOGWWBPQT-NSCWJZNLSA-N Marvin 26.1 7 2026-09-18 -CPD-716 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-18 -CPD-716 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 -CPD-716 InChIKey SBSXXCCMIWEPEE-GZKYLSGOSA-N Marvin 26.1 7 2026-09-18 -CPD-7162 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-18 -CPD-7162 InChI 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InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-18 -CPD-719 InChIKey SBSXXCCMIWEPEE-SELDZKRUSA-N Marvin 26.1 7 2026-09-18 -CPD-7190 SMILE CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7190 InChI InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7190 InChIKey YCZQDKIUGZGCAN-REJZWNMHSA-N Marvin 26.1 7 2026-09-18 -CPD-7191 SMILE C\C=C(\C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7191 InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7191 InChIKey IYBGBNAVLWUPQU-YFTYSLQTSA-N Marvin 26.1 7 2026-09-18 -CPD-7192 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7192 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7192 InChIKey IPYACDRNRIVGLI-DNFOGROMSA-N Marvin 26.1 7 2026-09-18 -CPD-7193 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-18 -CPD-7193 InChI 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CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-720 InChI InChI=1S/C28H50O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-26,29-31H,7-15H2,1-6H3/t17-,18-,19-,20+,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-720 InChIKey WPHVOXMMNSLJSF-DAWJDVIISA-N Marvin 26.1 7 2026-09-18 -CPD-7200 SMILE CC(=O)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C13H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-7200 InChI InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1 C13H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-7200 InChIKey HFRZSVYKDDZRQY-MVIFTORASA-N Marvin 26.1 7 2026-09-18 -CPD-7201 SMILE CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C13H20O3 0 Marvin 26.1 7 2026-09-18 -CPD-7201 InChI InChI=1S/C13H20O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,10,15-16H,7-8H2,1-4H3/t6?,10-,13+/m0/s1 C13H20O3 0 Marvin 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SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-7206 InChI InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-7206 InChIKey DFMMVLFMMAQXHZ-DOKBYWHISA-N Marvin 26.1 7 2026-09-18 -CPD-7207 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=O C17H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-7207 InChI InChI=1S/C17H20O2/c1-15(10-6-11-17(3)14-19)8-4-5-9-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-9+,17-11+ C17H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-7207 InChIKey OATKIQKYFYPALV-LIIBWLHSSA-N Marvin 26.1 7 2026-09-18 -CPD-721 SMILE COc1cc(cc(O)c1O)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-721 InChI InChI=1S/C8H8O5/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-18 -CPD-721 InChIKey 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InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h11-12,20-22,26-28,32,43-44H,4-10,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7221 InChIKey XEMIVMKTVGRFTD-REDSNERGSA-I Marvin 26.1 7 2026-09-18 -CPD-7222 SMILE CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7222 InChI 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InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/p-3/t7-/m0/s1 C9H14N2O7P -3 Marvin 26.1 7 2026-09-18 -CPD-7225 InChIKey KUGZSRGMHASJIM-ZETCQYMHSA-K Marvin 26.1 7 2026-09-18 -CPD-7227 SMILE OC(CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 -CPD-7227 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9?/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-18 -CPD-7227 InChIKey CUZKLRTTYZOCSD-JVIMKECRSA-L Marvin 26.1 7 2026-09-18 -CPD-7228 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 -CPD-7228 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-18 -CPD-7228 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 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InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-7230 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 -CPD-7231 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7231 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7231 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-18 -CPD-7233 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-18 -CPD-7233 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-18 -CPD-7233 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7234 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-18 -CPD-7234 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-18 -CPD-7234 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-18 -CPD-7235 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-18 -CPD-7235 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-18 -CPD-7235 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-18 -CPD-7236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7236 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7236 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-18 -CPD-7237 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-7237 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-18 -CPD-7237 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-18 -CPD-7238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7238 InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-7238 InChIKey APYVEUGLZHAHDJ-TVRYRFOISA-N Marvin 26.1 7 2026-09-18 -CPD-7239 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-7239 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-7239 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-18 -CPD-724 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-18 -CPD-724 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-18 -CPD-724 InChIKey CVXIEYXJQSRIAC-KLUYZAHOSA-N Marvin 26.1 7 2026-09-18 -CPD-7240 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-7240 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-7240 InChIKey IOWMKBFJCNLRTC-RNCHBCSGSA-N Marvin 26.1 7 2026-09-18 -CPD-7242 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7242 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7242 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-18 -CPD-7243 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7243 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7243 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-18 -CPD-7244 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7244 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7244 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-7245 SMILE [O-]C(=O)C1CC(=NC2=C1c1[nH]c(cc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-7245 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h2-3,15H,1H2,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-18 -CPD-7245 InChIKey OXKICPFMIQVYCB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-7246 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-7246 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -CPD-7246 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-18 -CPD-7247 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-7247 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-7247 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-18 -CPD-7248 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-7248 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-18 -CPD-7248 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7249 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-18 -CPD-7249 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-18 -CPD-7249 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-725 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-725 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD-725 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-18 -CPD-7250 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3S 0 Marvin 26.1 7 2026-09-18 -CPD-7251 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 -CPD-7252 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-7252 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-18 -CPD-7252 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7257 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-18 -CPD-7257 InChI 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InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11+,25-15+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H62 0 Marvin 26.1 7 2026-09-18 -CPD-7408 InChIKey OVSVTCFNLSGAMM-OUOOUFEBSA-N Marvin 26.1 7 2026-09-18 -CPD-7409 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-7409 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-18 -CPD-7409 InChIKey DMASLKHVQRHNES-FKKUPVFPSA-N Marvin 26.1 7 2026-09-18 -CPD-741 SMILE [O-]C(=O)CC1OC(=O)C=C1 C6H5O4 -1 Marvin 26.1 7 2026-09-18 -CPD-741 InChI 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Marvin 26.1 7 2026-09-18 -CPD-7556 InChIKey CZSSHKCZSDDOAH-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 -CPD-7557 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-7557 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-7557 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-18 -CPD-7558 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-7558 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-7558 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-18 -CPD-7559 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7559 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7559 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-18 -CPD-7560 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(OO)C=C12)C([O-])=O C15H23O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7560 InChI InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/p-1/t9-,10-,11+,12+,15?/m1/s1 C15H23O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7560 InChIKey WCRHLQJCUOBAKM-QASSWSFNSA-M Marvin 26.1 7 2026-09-18 -CPD-7561 SMILE C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 C15H22O5 0 Marvin 26.1 7 2026-09-18 -CPD-7561 InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 C15H22O5 0 Marvin 26.1 7 2026-09-18 -CPD-7561 InChIKey BLUAFEHZUWYNDE-DCJAHCNHSA-N Marvin 26.1 7 2026-09-18 -CPD-7564 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 -CPD-7564 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-18 -CPD-7564 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -CPD-7590 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 -CPD-7590 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-18 -CPD-7590 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-18 -CPD-7591 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)[C@@H]2\C=C3/[NH+]=C(C=C4NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-18 -CPD-7591 InChI InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30,45H,3-12,15,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b25-13?,27-14?,32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-18 -CPD-7591 InChIKey IKLJISDWJAQYEG-YIMHMQNZSA-H Marvin 26.1 7 2026-09-18 -CPD-7592 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 -CPD-7592 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-18 -CPD-7592 InChIKey IEHAGFYMCUVQAF-VVFRLTQYSA-G Marvin 26.1 7 2026-09-18 -CPD-7598 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7598 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7598 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-18 -CPD-76 SMILE CC(C)=CCC\C(CC([O-])=O)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-76 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13-/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-76 InChIKey BVEJAKPMABGOEE-XMLXCZKLSA-H Marvin 26.1 7 2026-09-18 -CPD-7600 SMILE C\C=C/C=O C4H6O 0 Marvin 26.1 7 2026-09-18 -CPD-7600 InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- C4H6O 0 Marvin 26.1 7 2026-09-18 -CPD-7600 InChIKey MLUCVPSAIODCQM-IHWYPQMZSA-N Marvin 26.1 7 2026-09-18 -CPD-7601 SMILE C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-7601 InChI InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t4-,5+,7+,8+,11+/m0/s1 C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-18 -CPD-7601 InChIKey ICOBJZVHJXQHFU-LJRSMJOYSA-J Marvin 26.1 7 2026-09-18 -CPD-7602 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-7602 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-18 -CPD-7602 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-18 -CPD-7606 SMILE CC(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-18 -CPD-7606 InChI InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-18 -CPD-7606 InChIKey GNHJZURRZMWLRO-NRJACJQQSA-L Marvin 26.1 7 2026-09-18 -CPD-7607 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -CPD-7607 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -CPD-7607 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -CPD-7608 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7608 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7608 InChIKey NTWLPZMPTFQYQI-PXOHOISBSA-N Marvin 26.1 7 2026-09-18 -CPD-7609 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7609 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20?,21?,22?,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-7609 InChIKey ZEGUWBQDYDXBNS-CVPOBCMLSA-N Marvin 26.1 7 2026-09-18 -CPD-761 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-761 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-18 -CPD-761 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-7610 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-7610 InChI InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20?,21?,22?,23-,24+,26+,27-,28+,29+,30+/m0/s1 C30H50O3 0 Marvin 26.1 7 2026-09-18 -CPD-7610 InChIKey YOQAQNKGFOLRGT-FNBSVUNXSA-N Marvin 26.1 7 2026-09-18 -CPD-7612 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 -CPD-7612 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-18 -CPD-7612 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-18 -CPD-7613 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-7613 InChI InChI=1S/C34H43N6O21P/c1-14(29(50)36-19(32(53)54)4-7-24(44)35-18(5-8-25(45)46)31(52)37-20(33(55)56)6-9-26(47)48)61-62(58,59)60-13-23(43)27(49)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)51/h2-3,10-11,14,18-20,22-23,27,42-43,49H,4-9,12-13H2,1H3,(H,35,44)(H,36,50)(H,37,52)(H,45,46)(H,47,48)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,51,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-18 -CPD-7613 InChIKey INRWYVKPDWNECI-LROHGRLLSA-F Marvin 26.1 7 2026-09-18 -CPD-7614 SMILE O=Cc1cccc2ccccc12 C11H8O 0 Marvin 26.1 7 2026-09-18 -CPD-7614 InChI InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C11H8O 0 Marvin 26.1 7 2026-09-18 -CPD-7614 InChIKey SQAINHDHICKHLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7615 SMILE [O-]C(=O)c1cccc2ccccc12 C11H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7615 InChI InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-18 -CPD-7615 InChIKey LNETULKMXZVUST-UHFFFAOYSA-M 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InChI InChI=1S/C14H18N2O2/c15-6-5-11-1-3-13(4-2-11)17-9-12-7-14(8-16)18-10-12/h1-4,7,10H,5-6,8-9,15-16H2/p+2 C14H20N2O2 2 Marvin 26.1 7 2026-09-18 -CPD-7645 InChIKey LTQYLODCHJEYLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-7646 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)cc2)co1 C19H25N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-7646 InChI InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/t17-/m0/s1 C19H25N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-7646 InChIKey NYIWEBCNBZGUSO-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -CPD-7647 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)cc2)co1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7647 InChI InChI=1S/C24H32N4O8/c25-12-18-11-16(14-36-18)13-35-17-3-1-15(2-4-17)9-10-27-21(29)8-6-20(24(33)34)28-22(30)7-5-19(26)23(31)32/h1-4,11,14,19-20H,5-10,12-13,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2/t19-,20-/m0/s1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-18 -CPD-7647 InChIKey CSWHGZBGPFXBAH-PMACEKPBSA-L Marvin 26.1 7 2026-09-18 -CPD-7648 SMILE CON CH5NO 0 Marvin 26.1 7 2026-09-18 -CPD-7648 InChI InChI=1S/CH5NO/c1-3-2/h2H2,1H3 CH5NO 0 Marvin 26.1 7 2026-09-18 -CPD-7648 InChIKey GMPKIPWJBDOURN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7649 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -CPD-7649 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-18 -CPD-7649 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7650 SMILE COc1cc(CC[NH3+])ccc1O C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7650 InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7650 InChIKey DIVQKHQLANKJQO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7651 SMILE COc1cc(CC([O-])=O)ccc1O C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7651 InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-18 -CPD-7651 InChIKey QRMZSPFSDQBLIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7652 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-7652 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-18 -CPD-7652 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-18 -CPD-7654 SMILE Nc1ccccc1C(=O)CC[NH3+] C9H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-7654 InChI InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2/p+1 C9H13N2O 1 Marvin 26.1 7 2026-09-18 -CPD-7654 InChIKey QLPVTIQQFGWSQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7655 SMILE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-7655 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-7655 InChIKey HEGSGKPQLMEBJL-RKQHYHRCSA-N Marvin 26.1 7 2026-09-18 -CPD-7656 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -CPD-7656 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-18 -CPD-7656 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7657 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-7657 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-18 -CPD-7657 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7658 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 -CPD-7658 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 -CPD-7658 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -CPD-7659 SMILE C[C@@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-18 -CPD-7659 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m1/s1 C9H14N 1 Marvin 26.1 7 2026-09-18 -CPD-7659 InChIKey KWTSXDURSIMDCE-MRVPVSSYSA-O Marvin 26.1 7 2026-09-18 -CPD-7661 SMILE CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-7661 InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 C18H22O4 0 Marvin 26.1 7 2026-09-18 -CPD-7661 InChIKey HCZKYJDFEPMADG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7662 SMILE CCN(CC)C(=O)C(=C/c1cc(O)c([O-])c(c1)[N+]([O-])=O)\C#N C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-7662 InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5- C14H14N3O5 -1 Marvin 26.1 7 2026-09-18 -CPD-7662 InChIKey JRURYQJSLYLRLN-YHYXMXQVSA-M Marvin 26.1 7 2026-09-18 -CPD-7663 SMILE CC(=O)C(=Cc1cc(O)c([O-])c(c1)[N+]([O-])=O)C(C)=O C12H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-7663 InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3/p-1 C12H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD-7663 InChIKey UPMRZALMHVUCIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7664 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-7664 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-7664 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7665 SMILE COc1ccc(CC[NH3+])cc1O C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7665 InChI InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7665 InChIKey WJXQFVMTIGJBFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7666 SMILE [NH3+]CCc1cc(O)c(O)cc1O C8H12NO3 1 Marvin 26.1 7 2026-09-18 -CPD-7666 InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 -CPD-7666 InChIKey DIVDFFZHCJEHGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7667 SMILE [NH3+]Cc1ccc(O)c(O)c1 C7H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7667 InChI InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2/p+1 C7H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-7667 InChIKey YFMPSMITLLBENU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7668 SMILE NC1=CC(=NC(=[NH2+])N1O)N1CCCCC1 C9H16N5O 1 Marvin 26.1 7 2026-09-18 -CPD-7668 InChI InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/p+1 C9H16N5O 1 Marvin 26.1 7 2026-09-18 -CPD-7668 InChIKey ZIMGGGWCDYVHOY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-7669 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7669 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD-7669 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7670 SMILE CSC C2H6S 0 Marvin 26.1 7 2026-09-18 -CPD-7670 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 C2H6S 0 Marvin 26.1 7 2026-09-18 -CPD-7670 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7671 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-18 -CPD-7671 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-18 -CPD-7671 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7672 SMILE CSCCC([O-])=O C4H7O2S -1 Marvin 26.1 7 2026-09-18 -CPD-7672 InChI InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-18 -CPD-7672 InChIKey CAOMCZAIALVUPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7673 SMILE [O-]C(=O)CCS C3H5O2S -1 Marvin 26.1 7 2026-09-18 -CPD-7673 InChI InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 -CPD-7673 InChIKey DKIDEFUBRARXTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-7676 SMILE CI CH3I 0 Marvin 26.1 7 2026-09-18 -CPD-7676 InChI InChI=1S/CH3I/c1-2/h1H3 CH3I 0 Marvin 26.1 7 2026-09-18 -CPD-7676 InChIKey INQOMBQAUSQDDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7677 SMILE CSCCO C3H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-7677 InChI InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3 C3H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-7677 InChIKey WBBPRCNXBQTYLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7678 SMILE CC(O)CS C3H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-7678 InChI InChI=1S/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3 C3H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-7678 InChIKey FETFXNFGOYOOSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7679 SMILE C[N+](C)(C)C C4H12N 1 Marvin 26.1 7 2026-09-18 -CPD-7679 InChI InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1 C4H12N 1 Marvin 26.1 7 2026-09-18 -CPD-7679 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7682 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-7682 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-7682 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -CPD-7684 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc(cc1)[N+]([O-])=O C12H20N4O3 2 Marvin 26.1 7 2026-09-18 -CPD-7684 InChI InChI=1S/C12H18N4O3/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19/h4-7,11H,1-3,8,13-14H2,(H,15,17)/p+2/t11-/m0/s1 C12H20N4O3 2 Marvin 26.1 7 2026-09-18 -CPD-7684 InChIKey VUUNELJIFNFWJC-NSHDSACASA-P Marvin 26.1 7 2026-09-18 -CPD-7688 SMILE [NH3+]C([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-7688 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4?/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-7688 InChIKey LKZIEAUIOCGXBY-DPAZEOEGSA-M Marvin 26.1 7 2026-09-18 -CPD-7689 SMILE [NH3+]C(O)CCC[C@@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-7689 InChI InChI=1S/C6H14N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-18 -CPD-7689 InChIKey BFNDLDRNJFLIKE-CNZKWPKMSA-O Marvin 26.1 7 2026-09-18 -CPD-7690 SMILE [NH3+][C@@H](CCC(O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-7690 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD-7690 InChIKey JHMRHRMTDUWTBU-LJJLCWGRSA-N Marvin 26.1 7 2026-09-18 -CPD-7692 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-7692 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD-7692 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-7695 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -CPD-7695 InChI 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Marvin 26.1 7 2026-09-18 -CPD-8269 InChI InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,20-18-/t37-/m1/s1 C39H69O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8269 InChIKey WLAJOQDBQVGQMM-JTIFTRAISA-L Marvin 26.1 7 2026-09-18 -CPD-827 SMILE OCC(=O)[C@@H](O)[C@H](O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-827 InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3,6-8,12H,1-2H2,(H,10,11)/p-1/t3-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-827 InChIKey UCYNJPYWOSFBAT-CVYQJGLWSA-M Marvin 26.1 7 2026-09-18 -CPD-8270 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C39H69O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8270 InChI 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26.1 7 2026-09-18 -CPD-8272 InChI InChI=1S/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H67O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8272 InChIKey ISQZDMYWHAMARJ-GXCBCVOFSA-L Marvin 26.1 7 2026-09-18 -CPD-8273 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C39H65O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8273 InChI InChI=1S/C39H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H2,42,43,44)/p-2/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-/m1/s1 C39H65O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8273 InChIKey AQTVREATJUABJU-IOXPMDAXSA-L Marvin 26.1 7 2026-09-18 -CPD-8274 SMILE 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26.1 7 2026-09-18 -CPD-8317 InChIKey WJVJJQWZSIYMIV-RQOIEFAZSA-N Marvin 26.1 7 2026-09-18 -CPD-8318 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O10 0 Marvin 26.1 7 2026-09-18 -CPD-8318 InChI InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39,42-46,49-51H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3/b8-6-,14-12-,20-18- C45H80O10 0 Marvin 26.1 7 2026-09-18 -CPD-8318 InChIKey UHPLILYACSUFNX-HLMRNWPHSA-N Marvin 26.1 7 2026-09-18 -CPD-8319 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-8319 InChI InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H78O10 0 Marvin 26.1 7 2026-09-18 -CPD-8319 InChIKey PFWZPGMLARSXSL-HJXQFYLASA-N Marvin 26.1 7 2026-09-18 -CPD-8320 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8320 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8320 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H76O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8322 InChIKey UHAJRYVOXHROHT-ZGIJJHGGSA-M Marvin 26.1 7 2026-09-18 -CPD-8323 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8323 InChI InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,16-14-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H74O13P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H82O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8325 InChIKey KZVRAFHIKMDULK-HAVSRZFESA-M Marvin 26.1 7 2026-09-18 -CPD-8326 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8326 InChI InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H80O13P -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8328 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-18 -CPD-8329 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8329 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8329 InChIKey GOWNAKLKHNFBLL-WLDHIASMSA-M Marvin 26.1 7 2026-09-18 -CPD-8330 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H76O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8330 InChI InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H76O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8330 InChIKey WMMFFYJKTYDOCO-NENLYGQWSA-M Marvin 26.1 7 2026-09-18 -CPD-8331 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H74O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8331 InChI InChI=1S/C45H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40-45,48-52H,3-4,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H74O13P -1 Marvin 26.1 7 2026-09-18 -CPD-8331 InChIKey JZZCDELPKAXQMT-SVVSVYSXSA-M Marvin 26.1 7 2026-09-18 -CPD-8332 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8332 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8332 InChIKey OIWCYIUQAVBPGV-DAQGAKHBSA-M Marvin 26.1 7 2026-09-18 -CPD-8333 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8333 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8333 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-18 -CPD-8334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8334 InChI InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,18-17-/t36-,37+/m1/s1 C40H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8334 InChIKey GRXQVLCZJYBDDD-HPYWTVDESA-M Marvin 26.1 7 2026-09-18 -CPD-8335 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H69NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8335 InChI InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37H,3-4,6,8-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,16-14-,18-17-/t36-,37+/m1/s1 C40H69NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8335 InChIKey URKRITHOCAKBEW-QUQIOBLVSA-M Marvin 26.1 7 2026-09-18 -CPD-8336 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8336 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b20-18-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8336 InChIKey AJFWREUFUPEYII-PAHWMLEVSA-M Marvin 26.1 7 2026-09-18 -CPD-8337 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8337 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8337 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-18 -CPD-8338 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8338 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8338 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-18 -CPD-8339 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8339 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39H,3-5,7,9-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,14-12-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8339 InChIKey FJJVJFAWOZTCBP-XCOFVSEPSA-M Marvin 26.1 7 2026-09-18 -CPD-8340 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8340 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8340 InChIKey ZTNFQEXYTMNFHG-SOFXVBFTSA-M Marvin 26.1 7 2026-09-18 -CPD-8341 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8341 InChI InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H71NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8341 InChIKey BUZGPRVYXXZJOM-LCWFRSHRSA-M Marvin 26.1 7 2026-09-18 -CPD-8342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H69NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8342 InChI InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H69NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8342 InChIKey MIZPDGHDRVZLTB-AIDFJJIJSA-M Marvin 26.1 7 2026-09-18 -CPD-8343 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8343 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8343 InChIKey ASWBNKHCZGQVJV-HSZRJFAPSA-N Marvin 26.1 7 2026-09-18 -CPD-8344 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8344 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8344 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-18 -CPD-8345 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8345 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8345 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-18 -CPD-8346 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8346 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8346 InChIKey YAMUFBLWGFFICM-PTGWMXDISA-N Marvin 26.1 7 2026-09-18 -CPD-8347 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8347 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 C26H50NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8347 InChIKey SPJFYYJXNPEZDW-FTJOPAKQSA-N Marvin 26.1 7 2026-09-18 -CPD-8348 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8348 InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 C26H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8348 InChIKey WKQNRCYKYCKESD-YVHLTTHBSA-N Marvin 26.1 7 2026-09-18 -CPD-8353 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8353 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8353 InChIKey YVYMBNSKXOXSKW-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 -CPD-8354 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8354 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8354 InChIKey DSOWUEHXZJUNID-WHXUGTBJSA-N Marvin 26.1 7 2026-09-18 -CPD-8355 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8355 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8355 InChIKey PYVRVRFVLRNJLY-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 -CPD-8356 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8356 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8356 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-18 -CPD-8357 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD-8357 InChI 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26.1 7 2026-09-18 -CPD-8370 InChI InChI=1S/C37H65O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,26,28,35H,3-4,6,8-10,12,14-16,19-25,27,29-34H2,1-2H3,(H2,40,41,42)/p-2/b7-5-,13-11-,18-17-,28-26+/t35-/m1/s1 C37H63O8P -2 Marvin 26.1 7 2026-09-18 -CPD-8370 InChIKey XDPUZFBFGDXNEG-UWIZONBRSA-L Marvin 26.1 7 2026-09-18 -CPD-8371 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C46H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8371 InChI InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h15,17,21,24,44H,6-14,16,18-20,22-23,25-43H2,1-5H3/b17-15-,24-21-/t44-/m1/s1 C46H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8371 InChIKey KXXLFCAPKGRXBT-FMJYHZMHSA-N Marvin 26.1 7 2026-09-18 -CPD-8372 SMILE 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InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,26,46H,6-8,10,12-14,16,18-20,22-25,27-45H2,1-5H3/b11-9-,17-15-,26-21-/t46-/m1/s1 C48H90NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8380 InChIKey JYFWSVLYQSTYHE-NOAWTOFZSA-N Marvin 26.1 7 2026-09-18 -CPD-8381 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C48H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8381 InChI InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,46H,6-8,10,12-14,16,18-19,23-25,27-45H2,1-5H3/b11-9-,17-15-,22-20-,26-21-/t46-/m1/s1 C48H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8381 InChIKey FHUAYOMRHXZKHT-JUGJLYODSA-N Marvin 26.1 7 2026-09-18 -CPD-8382 SMILE 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26.1 7 2026-09-18 -CPD-8383 InChIKey CLPMAPXZURYSNH-CNBLIUODSA-N Marvin 26.1 7 2026-09-18 -CPD-8384 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C43H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8384 InChI InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,41H,3-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,19-17-,21-18-/t41-/m1/s1 C43H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8384 InChIKey MHGHFPQRNCAGQZ-IHDWCTMISA-N Marvin 26.1 7 2026-09-18 -CPD-8385 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8385 InChI InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-/t41-/m1/s1 C43H80NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8385 InChIKey ORRMWFBUBWOGBF-QBXFUDBTSA-N Marvin 26.1 7 2026-09-18 -CPD-8386 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8386 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,41H,3-5,7,9-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8386 InChIKey YOMRACGWJSDOIN-ZJCFFPDTSA-N Marvin 26.1 7 2026-09-18 -CPD-8387 SMILE 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InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b14-12-,23-18-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8390 InChIKey UKSDTIJAYBAFLE-JGIACTMPSA-N Marvin 26.1 7 2026-09-18 -CPD-8391 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H84NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8391 InChI InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43H,3-5,7,9-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,23-18-/t43-/m1/s1 C45H84NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8391 InChIKey YPNBTCGXMZRYQA-VFTHXXHWSA-N Marvin 26.1 7 2026-09-18 -CPD-8392 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H90NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8392 InChI InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,25-18-/t45-/m1/s1 C47H90NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8392 InChIKey QYPGZEKPAXTRRT-KLGOHHKGSA-N Marvin 26.1 7 2026-09-18 -CPD-8393 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8393 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,45H,3-5,7,9-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8393 InChIKey DRPHJUQOHGTYDX-STJFKRLNSA-N Marvin 26.1 7 2026-09-18 -CPD-8394 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8394 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45H,3-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,19-17-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8394 InChIKey BCNDGUIVFJJLQK-PTCCBAGUSA-N Marvin 26.1 7 2026-09-18 -CPD-8395 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H86NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8395 InChI InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,25-18-/t45-/m1/s1 C47H86NO8P 0 Marvin 26.1 7 2026-09-18 -CPD-8395 InChIKey ZSZUMTHLGQVSNA-SBQDDQETSA-N Marvin 26.1 7 2026-09-18 -CPD-8396 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H83NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8396 InChI InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b21-18-/t40-,41+/m1/s1 C44H83NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8396 InChIKey OBVIJGGEHHPAMK-KQAFZYEMSA-M Marvin 26.1 7 2026-09-18 -CPD-8397 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8397 InChI InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,40-41H,3-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,21-18-/t40-,41+/m1/s1 C44H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8397 InChIKey MBVNMGSYVTUTBM-NRHJZCGCSA-M Marvin 26.1 7 2026-09-18 -CPD-8398 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8398 InChI InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8398 InChIKey YADPLOXKGSZJMY-BGFRNLFWSA-M Marvin 26.1 7 2026-09-18 -CPD-8399 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8399 InChI InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41H,3-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8399 InChIKey FCLNGSFLMPNUCH-UCOHOOIHSA-M Marvin 26.1 7 2026-09-18 -CPD-8400 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8400 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41H,3-5,7,9-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8400 InChIKey QREHMAHNWVVNGX-LTOHLDJJSA-M Marvin 26.1 7 2026-09-18 -CPD-8401 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8401 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8401 InChIKey NNYPFOOHJLLINH-VVYHXBNCSA-M Marvin 26.1 7 2026-09-18 -CPD-8402 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8402 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8402 InChIKey QVNDUFCXLAYJIL-SDOLKURPSA-M Marvin 26.1 7 2026-09-18 -CPD-8403 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8403 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8403 InChIKey NGXDZRGVXNXWSW-XZLNVBFJSA-M Marvin 26.1 7 2026-09-18 -CPD-8404 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C46H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8404 InChI InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b23-18-/t42-,43+/m1/s1 C46H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8404 InChIKey KFQGFVMICAOVBD-HOFUCYGESA-M Marvin 26.1 7 2026-09-18 -CPD-8405 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C46H85NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8405 InChI InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,42-43H,3-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b14-12-,23-18-/t42-,43+/m1/s1 C46H85NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8405 InChIKey SQHCYMMQODRUKO-RLOSBBMUSA-M Marvin 26.1 7 2026-09-18 -CPD-8406 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H83NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8406 InChI InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,42-43H,3-5,7,9-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,23-18-/t42-,43+/m1/s1 C46H83NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8406 InChIKey QTDUQVOOXVVTTB-PFVLMJSVSA-M Marvin 26.1 7 2026-09-18 -CPD-8407 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8407 InChI InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,19-17-,23-18-/t42-,43+/m1/s1 C46H81NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8407 InChIKey FNWGIGDCUCAAAJ-BQGXLUQKSA-M Marvin 26.1 7 2026-09-18 -CPD-8408 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C48H91NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8408 InChI InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h18,25,44-45H,3-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b25-18-/t44-,45+/m1/s1 C48H91NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8408 InChIKey GXJDSBDSGLNXDP-PWKMXXSKSA-M Marvin 26.1 7 2026-09-18 -CPD-8409 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H89NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8409 InChI InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,44-45H,3-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,25-18-/t44-,45+/m1/s1 C48H89NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8409 InChIKey GTPJWZAJNFLGQE-FIDPFJKPSA-M Marvin 26.1 7 2026-09-18 -CPD-841 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O C7H11NO9P -2 Marvin 26.1 7 2026-09-18 -CPD-8410 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C48H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8410 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8410 InChIKey SQVLTCNSUAJVHJ-UNOXLLTHSA-M Marvin 26.1 7 2026-09-18 -CPD-8411 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8411 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,44-45H,3-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,19-17-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8411 InChIKey SSONGDJPEYFYCL-MWHGRDARSA-M Marvin 26.1 7 2026-09-18 -CPD-8412 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C50H93NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8412 InChI InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,46-47H,3-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b14-12-,27-18-/t46-,47+/m1/s1 C50H93NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8412 InChIKey AVAZXVGXHIJYLL-UELXFMLQSA-M Marvin 26.1 7 2026-09-18 -CPD-8413 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C50H91NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8413 InChI InChI=1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47H,3-5,7,9-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b8-6-,14-12-,27-18-/t46-,47+/m1/s1 C50H91NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8413 InChIKey FPFDKLNCDGPEJK-PCNRASAISA-M Marvin 26.1 7 2026-09-18 -CPD-8414 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H84O10 0 Marvin 26.1 7 2026-09-18 -CPD-8414 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3/b8-6-,14-12-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-18 -CPD-8414 InChIKey STRLTNHXYYRBAL-GEWSOVSMSA-N Marvin 26.1 7 2026-09-18 -CPD-8415 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H84O10 0 Marvin 26.1 7 2026-09-18 -CPD-8415 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41,44-48,51-53H,3-11,13,15-16,20,22-39H2,1-2H3/b14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-18 -CPD-8415 InChIKey STYROSBXCMJWTP-WHMCBPJOSA-N Marvin 26.1 7 2026-09-18 -CPD-8416 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H82O10 0 Marvin 26.1 7 2026-09-18 -CPD-8416 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-18 -CPD-8416 InChIKey RFISTGNMPQFAGY-KKKXAECXSA-N Marvin 26.1 7 2026-09-18 -CPD-8417 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H82O10 0 Marvin 26.1 7 2026-09-18 -CPD-8417 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41,44-48,51-53H,3-10,15-16,20,22-39H2,1-2H3/b13-11-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-18 -CPD-8417 InChIKey KBFFMOUGPCKKNN-SGRNSSRJSA-N 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-8610 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-18 -CPD-8610 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-18 -CPD-8611 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-8611 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-18 -CPD-8611 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -CPD-8612 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-8612 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-8612 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-18 -CPD-8613 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-8613 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-8613 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-18 -CPD-8614 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -CPD-8614 InChI 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InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-18 -CPD-8618 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-18 -CPD-8619 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-8619 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-18 -CPD-8619 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-18 -CPD-862 SMILE CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-862 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-18 -CPD-862 InChIKey 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Marvin 26.1 7 2026-09-18 -CPD-8704 InChI InChI=1S/C48H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,44-45H,3-5,7,9-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,19-17-,25-18-/t44-,45+/m1/s1 C48H85NO10P -1 Marvin 26.1 7 2026-09-18 -CPD-8704 InChIKey ZILMAWPPCBPEPO-ODPNAUHCSA-M Marvin 26.1 7 2026-09-18 -CPD-8705 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@](C)(CO)CCC[C@]23C)=C1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8705 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12,14,17-18,21H,5,7-11,13H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8705 InChIKey CYOURYOZWLIJFB-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 -CPD-8706 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C(O)O)=C1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8706 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-18,21-22H,5,7-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8706 InChIKey MXMMKTLARUKBFV-RMGPQRKISA-N Marvin 26.1 7 2026-09-18 -CPD-8707 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C=O)=C1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-8707 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-8707 InChIKey QAOPEXQKBQUUSQ-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 -CPD-8708 SMILE CC(C)C1=CC[C@H]2C(CCC3[C@]2(C)CCC[C@@]3(C)C([O-])=O)=C1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8708 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/p-1/t16-,17?,19+,20+/m0/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8708 InChIKey RWWVEQKPFPXLGL-RMGPQRKISA-M Marvin 26.1 7 2026-09-18 -CPD-8709 SMILE CC(C)=C1CC[C@H]2C(CCC3[C@](C)(CO)CCC[C@]23C)=C1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8709 InChI InChI=1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8709 InChIKey MUBMRBNHMHINMF-UMQXSMKFSA-N Marvin 26.1 7 2026-09-18 -CPD-8710 SMILE CC(C)=C1CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C(O)O)=C1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8710 InChI InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-18,21-22H,5-11H2,1-4H3/t16-,17?,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8710 InChIKey MZCCLBQMNVIBAW-RMGPQRKISA-N Marvin 26.1 7 2026-09-18 -CPD-8711 SMILE CC(C)=C1CC[C@H]2C(CCC3[C@@](C)(CCC[C@]23C)C=O)=C1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-8711 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18?,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 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InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17-18,21-22H,5-11H2,1-4H3/t17-,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8715 InChIKey HTUXDQHGRVMWAC-MISYRCLQSA-N Marvin 26.1 7 2026-09-18 -CPD-8716 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-8716 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -CPD-8716 InChIKey MDWQSNIQXHNTCK-SLFFLAALSA-N Marvin 26.1 7 2026-09-18 -CPD-8717 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8717 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8717 InChIKey MLBYBBUZURKHAW-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 -CPD-8718 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](N=C(O)c1ccccc1)c1ccccc1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 -CPD-8718 InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 C47H51NO14 0 Marvin 26.1 7 2026-09-18 -CPD-8718 InChIKey RCINICONZNJXQF-MZXODVADSA-N Marvin 26.1 7 2026-09-18 -CPD-8719 SMILE C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-8719 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,20-/m1/s1 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26.1 7 2026-09-18 -CPD-8722 InChIKey WSKGRAGZAQRSED-NRRUETGQSA-N Marvin 26.1 7 2026-09-18 -CPD-8723 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C(O)O)c1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-8723 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-18 -CPD-8723 InChIKey VAXDGLVOSGCOMC-IPNZSQQUSA-N Marvin 26.1 7 2026-09-18 -CPD-8724 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C=O)c1 C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-8724 InChI InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18?,19-,20+/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-18 -CPD-8724 InChIKey YCLCHPWRGSDZKL-NRRUETGQSA-N Marvin 26.1 7 2026-09-18 -CPD-8725 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8725 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 -CPD-8725 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-18 -CPD-8726 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8726 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17?,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-8726 InChIKey DUEINKIQNGZKPL-KEGXSBDUSA-N Marvin 26.1 7 2026-09-18 -CPD-8727 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@@](C)(CCC[C@]21C)C(O)O)C=C C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8727 InChI InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-8727 InChIKey UKPKCEDWXTYXKB-AEOXZHQRSA-N Marvin 26.1 7 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InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 C24H38O19 0 Marvin 26.1 7 2026-09-18 -CPD-8939 InChIKey MJQHZNBUODTQTK-WKGBVCLCSA-N Marvin 26.1 7 2026-09-18 -CPD-8941 SMILE O\C(\C=C\c1ccccc1)=N/CCc1ccc(O)cc1 C17H17NO2 0 Marvin 26.1 7 2026-09-18 -CPD-8941 InChI InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ C17H17NO2 0 Marvin 26.1 7 2026-09-18 -CPD-8941 InChIKey KGOYCHSKGXJDND-DHZHZOJOSA-N Marvin 26.1 7 2026-09-18 -CPD-8942 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)cc(OC)c1O C19H20NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-8942 InChI InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/p-1/b8-5+ C19H20NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-8942 InChIKey IEDBNTAKVGBZEP-VMPITWQZSA-M Marvin 26.1 7 2026-09-18 -CPD-8943 SMILE Oc1ccc(CC\N=C(/[O-])\C=C\c2ccc(O)cc2)cc1 C17H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-8943 InChI InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/p-1/b10-5+ C17H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-8943 InChIKey RXGUTQNKCXHALN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-18 -CPD-8947 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 C27H24O18 0 Marvin 26.1 7 2026-09-18 -CPD-8947 InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 C27H24O18 0 Marvin 26.1 7 2026-09-18 -CPD-8947 InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N Marvin 26.1 7 2026-09-18 -CPD-8948 SMILE O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-18 -CPD-8948 InChI InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-18 -CPD-8948 InChIKey VGVDLJNNDOFWKT-JEUROIALSA-N Marvin 26.1 7 2026-09-18 -CPD-8949 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -CPD-8949 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-18 -CPD-8949 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-18 -CPD-8950 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@H]4[C@H](OC(=O)c5cc(O)c([O-])c(O)c5)O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@@H]4OC(=O)c4cc(O)c(O)c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -CPD-8950 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-18 -CPD-8950 InChIKey DPFDPBNAIOIBJC-YLVKXZTISA-L Marvin 26.1 7 2026-09-18 -CPD-8951 SMILE CS([O-])(=O)=O.CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C26H50N6O11S -2 Marvin 26.1 7 2026-09-18 -CPD-8951 InChI InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/p-2 C26H50N6O11S -2 Marvin 26.1 7 2026-09-18 -CPD-8951 InChIKey IDDIJAWJANBQLJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-8952 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8952 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)40(76-44(68)16-5-24(53)35(62)25(54)6-16)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8952 InChIKey UZGMNWZQVBQIPC-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 -CPD-8953 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8953 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8953 InChIKey STYWZBSDQCXNQL-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 -CPD-8954 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8954 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-18 -CPD-8954 InChIKey ZYDLAYCPLOHXHH-YHNAUUMRSA-M Marvin 26.1 7 2026-09-18 -CPD-8955 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C55H39O34 -1 Marvin 26.1 7 2026-09-18 -CPD-8955 InChI 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InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-18 -CPD-9001 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-18 -CPD-9002 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9002 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9002 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-18 -CPD-9004 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-9004 InChI InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9-,10-,11-/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -CPD-9004 InChIKey MRAAUGYJHQVNBA-KXIMMUTBSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-18 -CPD-9007 InChIKey NPSPRYXPOGPCPM-TYASJMOZSA-L Marvin 26.1 7 2026-09-18 -CPD-9009 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9009 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9009 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-901 SMILE [Hg+].CC([O-])=O.[c]1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-18 -CPD-901 InChI InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C8H8HgO2 0 Marvin 26.1 7 2026-09-18 -CPD-901 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9010 SMILE [F-].[Na+].OP([O-])([O-])=O FHNaO4P -2 Marvin 26.1 7 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InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p-2/t9?,10?,11-,13?,14?,15-,16+,17+,19-/m1/s1 C21H34N8O9 -2 Marvin 26.1 7 2026-09-18 -CPD-9012 InChIKey KNRGVMKMLCZEDK-RFCOGPCLSA-L Marvin 26.1 7 2026-09-18 -CPD-9013 SMILE CC(NC=[NH2+])C([O-])=O C4H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-9013 InChI InChI=1S/C4H8N2O2/c1-3(4(7)8)6-2-5/h2-3H,1H3,(H2,5,6)(H,7,8) C4H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD-9013 InChIKey PYVSCWXYQWXOMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9014 SMILE COC(=O)CNC[NH3+] C4H11N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-9014 InChI InChI=1S/C4H10N2O2/c1-8-4(7)2-6-3-5/h6H,2-3,5H2,1H3/p+1 C4H11N2O2 1 Marvin 26.1 7 2026-09-18 -CPD-9014 InChIKey JUQBPTASTJGCOF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9015 SMILE Oc1nc(O)c2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2n1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-9015 InChI InChI=1S/C19H22N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,11-12,20,22H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29,32)/p-2/t11-,12-/m0/s1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-18 -CPD-9015 InChIKey PYMHUTZITGQKAY-RYUDHWBXSA-L Marvin 26.1 7 2026-09-18 -CPD-9016 SMILE Oc1[nH+]cnc2[nH]c([O-])nc12 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-9016 InChI InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -CPD-9016 InChIKey BYUOBSUZYQAFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9017 SMILE [O-]c1nc2cncnc2[nH]1 C5H3N4O -1 Marvin 26.1 7 2026-09-18 -CPD-9017 InChI InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)/p-1 C5H3N4O -1 Marvin 26.1 7 2026-09-18 -CPD-9017 InChIKey YPDSIEMYVQERLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9018 SMILE OC1=C2N3CN(CC3CNC2=CC(=[NH2+])N1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C21H23N6O6 -1 Marvin 26.1 7 2026-09-18 -CPD-9018 InChI InChI=1S/C21H24N6O6/c22-16-7-15-18(20(31)25-16)27-10-26(9-13(27)8-23-15)12-3-1-11(2-4-12)19(30)24-14(21(32)33)5-6-17(28)29/h1-4,7,13-14,23H,5-6,8-10H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,31)/p-1 C21H23N6O6 -1 Marvin 26.1 7 2026-09-18 -CPD-9018 InChIKey UNLXWTBROHQLDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9019 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C([O-])=O C15H16N6O3 0 Marvin 26.1 7 2026-09-18 -CPD-9019 InChI InChI=1S/C15H16N6O3/c16-15-18-12-11(13(22)19-15)21-7-20(6-10(21)5-17-12)9-3-1-8(2-4-9)14(23)24/h1-4,10H,5-7H2,(H,23,24)(H4,16,17,18,19,22)/t10-/m1/s1 C15H16N6O3 0 Marvin 26.1 7 2026-09-18 -CPD-9019 InChIKey KUVCSZHOXGXQDI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -CPD-9020 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 -CPD-9020 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-18 -CPD-9020 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-9021 SMILE OC1=NC(=[NH2+])[N-]C2=C1NC(CNc1ccc(cc1)C(=O)NC(CCC([O-])=NC(CCC([O-])=NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-9021 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5 C29H32N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD-9021 InChIKey LMIDSNLFLDLMPK-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD-9023 SMILE Oc1ncc2ncnc2[nH]1 C5H4N4O 0 Marvin 26.1 7 2026-09-18 -CPD-9023 InChI InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-18 -CPD-9023 InChIKey CRIZPXKICGBNKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9024 SMILE Oc1ncnc2n[nH]cc12 C5H4N4O 0 Marvin 26.1 7 2026-09-18 -CPD-9024 InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-18 -CPD-9024 InChIKey OFCNXPDARWKPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9025 SMILE CN1C([O-])=Nc2[nH]cnc2C1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9025 InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9025 InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9026 SMILE Cc1[nH+]cc(C=O)c(C([O-])=O)c1[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9026 InChI InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9026 InChIKey JTWNWNJMNSJYDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9028 SMILE Cc1ncc2C(=O)OCc2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-9028 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD-9028 InChIKey PPAXBSPBIWBREI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9029 SMILE CCCCCC([O-])=NC1CCOC1=O C10H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-9029 InChI InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/p-1 C10H16NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-9029 InChIKey ZJFKKPDLNLCPNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9030 SMILE Cc1ccc(cn1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-9030 InChI InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD-9030 InChIKey RZOKQIPOABEQAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9035 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-9035 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-18 -CPD-9035 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-18 -CPD-9037 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-9037 InChI InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-18 -CPD-9037 InChIKey JEWJRMKHSMTXPP-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 -CPD-9038 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -CPD-9038 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-18 -CPD-9038 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-18 -CPD-9039 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c(\C=C1/N2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9039 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b29-14-,30-16?,31-15-;/t23-,24-,41+,42+;/m1./s1 C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9039 InChIKey XIDWUOYCKZHTBQ-CJSSNSMFSA-G Marvin 26.1 7 2026-09-18 -CPD-904 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-904 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-904 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-9040 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9040 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9040 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-18 -CPD-9041 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(Cc5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)[C@@]12N3)c(CCC([O-])=O)c5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9041 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24,45,48H,5-16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,24-,41-,42+,43+,44+;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9041 InChIKey BLPXKNMLQPIKAF-CDNVWSQKSA-H Marvin 26.1 7 2026-09-18 -CPD-9042 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-9042 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-18 -CPD-9042 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-18 -CPD-9043 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9043 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9043 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-18 -CPD-9044 SMILE [Co++].CC12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9044 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9044 InChIKey JFTMRHZJHXWJIQ-KKDNDJEHSA-G Marvin 26.1 7 2026-09-18 -CPD-9045 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)\C(C)=C3/N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -CPD-9045 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-18 -CPD-9045 InChIKey VRQQVVAJGCEBJL-KULNHNNRSA-H Marvin 26.1 7 2026-09-18 -CPD-9046 SMILE S(Sc1ccncc1)c1ccncc1 C10H8N2S2 0 Marvin 26.1 7 2026-09-18 -CPD-9046 InChI InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H C10H8N2S2 0 Marvin 26.1 7 2026-09-18 -CPD-9046 InChIKey UHBAPGWWRFVTFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9047 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4NC(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)=[NH+]5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9047 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,39,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21-,39?,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-18 -CPD-9047 InChIKey DFKNELCGWHQBIH-FXQXZVRQSA-H Marvin 26.1 7 2026-09-18 -CPD-9048 SMILE [Co++].CC1C2=NC(C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -CPD-9048 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-18 -CPD-9048 InChIKey PMPVQIRORLICIO-LBSHSCIKSA-H Marvin 26.1 7 2026-09-18 -CPD-9049 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-18 -CPD-9049 InChI 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AVKUERGKIZMTKX-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 -CPD-9196 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9196 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9196 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-18 -CPD-9197 SMILE c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1 C24H16N2 0 Marvin 26.1 7 2026-09-18 -CPD-9197 InChI InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H C24H16N2 0 Marvin 26.1 7 2026-09-18 -CPD-9197 InChIKey DHDHJYNTEFLIHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9203 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -CPD-9203 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-18 -CPD-9203 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-18 -CPD-9207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H]([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-9207 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18-,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-18 -CPD-9207 InChIKey SUUAAMNYLVZHRN-JOQFVOQGSA-J Marvin 26.1 7 2026-09-18 -CPD-9208 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1C2SCC(=C)C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -CPD-9208 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,10?,12?/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -CPD-9208 InChIKey BWZHRGCVOALLHA-QDEBGFIHSA-L Marvin 26.1 7 2026-09-18 -CPD-921 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-921 InChI InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-18 -CPD-921 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-18 -CPD-9210 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 -CPD-9210 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 -CPD-9210 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-18 -CPD-9211 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-18 -CPD-9211 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-18 -CPD-9211 InChIKey ZGVSETXHNHBTRK-UDJLNJFBSA-O Marvin 26.1 7 2026-09-18 -CPD-9212 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C39H64NO11 1 Marvin 26.1 7 2026-09-18 -CPD-9212 InChI InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 C39H64NO11 1 Marvin 26.1 7 2026-09-18 -CPD-9212 InChIKey OCVQAFQRXHOFMV-IEGURRFDSA-O Marvin 26.1 7 2026-09-18 -CPD-9213 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 -CPD-9213 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 -CPD-9213 InChIKey IDGKMGZVTKHZDA-XTTMRYAPSA-O Marvin 26.1 7 2026-09-18 -CPD-9214 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-18 -CPD-9214 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-18 -CPD-9214 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-18 -CPD-9215 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C39H64NO10 1 Marvin 26.1 7 2026-09-18 -CPD-9215 InChI InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/p+1/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 C39H64NO10 1 Marvin 26.1 7 2026-09-18 -CPD-9215 InChIKey ZLSYCIYRYZUJCZ-MTXMLOAPSA-O Marvin 26.1 7 2026-09-18 -CPD-9216 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-18 -CPD-9216 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-18 -CPD-9216 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-18 -CPD-9217 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-18 -CPD-9217 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-18 -CPD-9217 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-18 -CPD-9218 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 -CPD-9218 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-18 -CPD-9218 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-18 -CPD-9219 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-9219 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-9219 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-18 -CPD-922 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-922 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-18 -CPD-922 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9220 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-9220 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-18 -CPD-9220 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-18 -CPD-9222 SMILE CC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9222 InChI InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-2/t9?,11-,12+,15-/m1/s1 C17H18N2O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9222 InChIKey NONJJLVGHLVQQM-JHXYUMNGSA-L Marvin 26.1 7 2026-09-18 -CPD-9223 SMILE CCC(OC1:C:C:C:C:C:1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]~[K+] C18H21KN2O5S 0 Marvin 26.1 7 2026-09-18 -CPD-9224 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9224 InChI InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-2/t13-,14+,17-/m1/s1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9224 InChIKey UWYHMGVUTGAWSP-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 -CPD-9225 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9225 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9225 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-18 -CPD-9226 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9226 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17+/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD-9226 InChIKey YFAGHNZHGGCZAX-KEYYUXOJSA-L Marvin 26.1 7 2026-09-18 -CPD-9227 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-9227 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD-9227 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-18 -CPD-9228 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-9228 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-18 -CPD-9228 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-18 -CPD-9229 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9229 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9229 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-18 -CPD-923 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-923 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-18 -CPD-923 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9230 SMILE [O-]C(Cc1cccs1)=NC1C2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9230 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+ C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9230 InChIKey LHNIIDJCEODSHA-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -CPD-9231 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 -CPD-9231 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-18 -CPD-9231 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-18 -CPD-9232 SMILE CO\N=C(\C(\[O-])=N\[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)/C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -CPD-9232 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9+/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-18 -CPD-9232 InChIKey GPRBEKHLDVQUJE-VINNURBNSA-M Marvin 26.1 7 2026-09-18 -CPD-9233 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-9233 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-18 -CPD-9233 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-18 -CPD-9234 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9234 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+/t17-,20-/m1/s1 C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9234 InChIKey LHNIIDJCEODSHA-OQRUQETBSA-L Marvin 26.1 7 2026-09-18 -CPD-9235 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9235 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-18 -CPD-9235 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-18 -CPD-9236 SMILE CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C([O-])=O C8H9INO3S -1 Marvin 26.1 7 2026-09-18 -CPD-9236 InChI InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H9INO3S -1 Marvin 26.1 7 2026-09-18 -CPD-9236 InChIKey XWDSFLSFDJZQTM-ALEPSDHESA-M Marvin 26.1 7 2026-09-18 -CPD-924 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-924 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD-924 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-18 -CPD-9240 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-9240 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-18 -CPD-9240 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-18 -CPD-9245 SMILE CCCCCC\C=C/CCCCCCCC([O-])=O C16H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9245 InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- C16H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9245 InChIKey SECPZKHBENQXJG-FPLPWBNLSA-M Marvin 26.1 7 2026-09-18 -CPD-9247 SMILE CCCCCC\C=C/CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9247 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7- C18H33O2 -1 Marvin 26.1 7 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26.1 7 2026-09-18 -CPD-9338 InChI InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10-,15-12+ C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-9338 InChIKey CXENHBSYCFFKJS-OXYODPPFSA-N Marvin 26.1 7 2026-09-18 -CPD-9343 SMILE CC[NH+]=C1NC([N-]C(SC)=N1)=[NH+]C(C)C C9H18N5S 1 Marvin 26.1 7 2026-09-18 -CPD-9343 InChI InChI=1S/C9H16N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H-,10,11,12,13,14)/q-1/p+2 C9H18N5S 1 Marvin 26.1 7 2026-09-18 -CPD-9343 InChIKey DYVTYEUPRJNVQU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9344 SMILE CSC1=NC(NC([N-]1)=[NH+]C(C)C)=[NH+]C(C)C C10H20N5S 1 Marvin 26.1 7 2026-09-18 -CPD-9344 InChI InChI=1S/C10H18N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H-,11,12,13,14,15)/q-1/p+2 C10H20N5S 1 Marvin 26.1 7 2026-09-18 -CPD-9344 InChIKey JNXRNKFNXNCUEI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9345 SMILE CC[NH+]=C1[N-]C([N-]C(=N1)S(C)=O)=[NH+]C(C)C C9H17N5OS 0 Marvin 26.1 7 2026-09-18 -CPD-9345 InChI InChI=1S/C9H15N5OS/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)16(4)15/h6H,5H2,1-4H3/q-2/p+2 C9H17N5OS 0 Marvin 26.1 7 2026-09-18 -CPD-9345 InChIKey JGFIMEJGZDHLGI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9346 SMILE CN1C([O-])=NC([O-])=NC1=O C4H3N3O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9346 InChI InChI=1S/C4H5N3O3/c1-7-3(9)5-2(8)6-4(7)10/h1H3,(H2,5,6,8,9,10)/p-2 C4H3N3O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9346 InChIKey JKFBDXNBNZXCCV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-9355 SMILE CC[NH+]=C1NC(N=C(Cl)[N-]1)=[NH+]CC C7H13ClN5 1 Marvin 26.1 7 2026-09-18 -CPD-9355 InChI InChI=1S/C7H11ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H-,9,10,11,12,13)/q-1/p+2 C7H13ClN5 1 Marvin 26.1 7 2026-09-18 -CPD-9355 InChIKey CCGQCYFGSYSRJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9356 SMILE ClC1=NC(=[NH2+])NC(=[NH2+])[N-]1 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 -CPD-9356 InChI InChI=1S/C3H3ClN5/c4-1-7-2(5)9-3(6)8-1/h(H3-,5,6,7,8,9)/q-1/p+2 C3H5ClN5 1 Marvin 26.1 7 2026-09-18 -CPD-9356 InChIKey XDICSJKJDZWKIB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9357 SMILE NC1=CC(=[NH2+])NC(=[NH2+])N1 C4H9N5 2 Marvin 26.1 7 2026-09-18 -CPD-9357 InChI InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)/p+2 C4H9N5 2 Marvin 26.1 7 2026-09-18 -CPD-9357 InChIKey JTTIOYHBNXDJOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9358 SMILE ClC1=CC(=[NH2+])NC(=[NH2+])[N-]1 C4H6ClN4 1 Marvin 26.1 7 2026-09-18 -CPD-9358 InChI InChI=1S/C4H4ClN4/c5-2-1-3(6)9-4(7)8-2/h1H,(H3-,6,7,8,9)/q-1/p+2 C4H6ClN4 1 Marvin 26.1 7 2026-09-18 -CPD-9358 InChIKey YOGKTJQJPFBHKX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9360 SMILE CCCN(CCC)C(=O)SCC C9H19NOS 0 Marvin 26.1 7 2026-09-18 -CPD-9360 InChI InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 C9H19NOS 0 Marvin 26.1 7 2026-09-18 -CPD-9360 InChIKey GUVLYNGULCJVDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9366 SMILE COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1 C16H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-9366 InChI InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1 C16H16O4 0 Marvin 26.1 7 2026-09-18 -CPD-9366 InChIKey XRVFNNUXNVWYTI-LLVKDONJSA-N Marvin 26.1 7 2026-09-18 -CPD-9367 SMILE COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1 C17H18O4 0 Marvin 26.1 7 2026-09-18 -CPD-9367 InChI InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m1/s1 C17H18O4 0 Marvin 26.1 7 2026-09-18 -CPD-9367 InChIKey TUXCLJQCYVCGDW-GFCCVEGCSA-N Marvin 26.1 7 2026-09-18 -CPD-9368 SMILE CC(C)[NH+]=C1NC([O-])=[NH+]C(=[NH2+])N1 C6H13N5O 2 Marvin 26.1 7 2026-09-18 -CPD-9368 InChI InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)/p+2 C6H13N5O 2 Marvin 26.1 7 2026-09-18 -CPD-9368 InChIKey GCKLGRUZDXSATG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD-9369 SMILE [O-]C(=O)C[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9369 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9369 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -CPD-9370 SMILE CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-9370 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+ C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-9370 InChIKey GAIBLDCXCZKKJE-YZJXYJLZSA-N Marvin 26.1 7 2026-09-18 -CPD-9371 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-9371 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-18 -CPD-9371 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-18 -CPD-9372 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-9372 InChI 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InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 -CPD-9379 InChIKey WGYKZJWCGVVSQN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9382 SMILE [NH3+]C(CO)CO C3H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-9382 InChI InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2/p+1 C3H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD-9382 InChIKey KJJPLEZQSCZCKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9383 SMILE COC(=O)C[NH3+] C3H8NO2 1 Marvin 26.1 7 2026-09-18 -CPD-9383 InChI InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3/p+1 C3H8NO2 1 Marvin 26.1 7 2026-09-18 -CPD-9383 InChIKey KQSSATDQUYCRGS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9384 SMILE CCN=C(O)CC[C@H]([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-9384 InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD-9384 InChIKey DATAGRPVKZEWHA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD-9385 SMILE [NH3+][C@@H](CCC(=O)Nc1ccc(cc1)[N+]([O-])=O)C([O-])=O C11H13N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-9385 InChI InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1 C11H13N3O5 0 Marvin 26.1 7 2026-09-18 -CPD-9385 InChIKey WMZTYIRRBCGARG-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD-9386 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)C=O C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-9386 InChI InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -CPD-9386 InChIKey UEHGPSGGFKLPTD-KVTDHHQDSA-O Marvin 26.1 7 2026-09-18 -CPD-9387 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-9387 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD-9387 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-18 -CPD-9388 SMILE C[C@@H]1O[C@H](O)[C@@H](O)C[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9388 InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9388 InChIKey KYPWIZMAJMNPMJ-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 -CPD-9391 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9391 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9391 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-18 -CPD-9392 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9392 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9392 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-18 -CPD-9394 SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9394 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9394 InChIKey GNTQICZXQYZQNE-HSUXUTPPSA-N Marvin 26.1 7 2026-09-18 -CPD-9395 SMILE C[C@@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9395 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9395 InChIKey GNTQICZXQYZQNE-SRQIZXRXSA-N Marvin 26.1 7 2026-09-18 -CPD-9396 SMILE C[C@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9396 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9396 InChIKey GNTQICZXQYZQNE-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -CPD-9397 SMILE C[C@@H](O)[C@@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-9397 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-9397 InChIKey GBHWSZVYPRVYEL-PVFLNQBWSA-N Marvin 26.1 7 2026-09-18 -CPD-9398 SMILE C[C@H](O)[C@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-9398 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7+,8+/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 -CPD-9398 InChIKey GBHWSZVYPRVYEL-SLBCVNJHSA-N Marvin 26.1 7 2026-09-18 -CPD-9399 SMILE C[C@@H](O)[C@@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9399 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -CPD-9399 InChIKey GNTQICZXQYZQNE-PBXRRBTRSA-N Marvin 26.1 7 2026-09-18 -CPD-94 SMILE COc1cc(CCCO)ccc1O C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-94 InChI InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-18 -CPD-94 InChIKey MWOMNLDJNQWJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9400 SMILE [NH3+][C@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9400 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9400 InChIKey OYIFNHCXNCRBQI-SCSAIBSYSA-M Marvin 26.1 7 2026-09-18 -CPD-9401 SMILE [O-]C(=O)CC[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9401 InChI InChI=1S/C8H13NO4/c10-7(11)4-2-5-1-3-6(9-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9401 InChIKey ZASXUESHZGBSOD-WDSKDSINSA-M Marvin 26.1 7 2026-09-18 -CPD-9402 SMILE [O-]C(=O)C[C@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9402 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9402 InChIKey LIZWYFXJOOUDNV-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 -CPD-9403 SMILE [O-]C(=O)C[C@H]1CC[C@@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9403 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9403 InChIKey LIZWYFXJOOUDNV-RFZPGFLSSA-M Marvin 26.1 7 2026-09-18 -CPD-9405 SMILE [O-]C(=O)CC[NH2+]CC([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9405 InChI InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9405 InChIKey GAUBNQMYYJLWNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9406 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9406 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9406 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-18 -CPD-9407 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9407 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9407 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-18 -CPD-9408 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9408 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9408 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-18 -CPD-9409 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9409 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9409 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-18 -CPD-941 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -CPD-941 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-18 -CPD-941 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9410 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-9410 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-18 -CPD-9410 InChIKey HRYLQFBHBWLLLL-AHNJNIBGSA-N Marvin 26.1 7 2026-09-18 -CPD-9411 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9411 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9411 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -CPD-9412 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-9412 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-9412 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-18 -CPD-9413 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9413 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9413 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-18 -CPD-9414 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9414 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9414 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-18 -CPD-9415 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-9415 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-9415 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-18 -CPD-9416 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-9416 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-18 -CPD-9416 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-18 -CPD-9417 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-9417 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD-9417 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-18 -CPD-9418 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-9418 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-18 -CPD-9418 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-18 -CPD-942 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-18 -CPD-942 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-18 -CPD-942 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9421 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-9421 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-18 -CPD-9421 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-18 -CPD-9422 SMILE CCCC(=O)CCCC=O C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-9422 InChI InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3 C8H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-9422 InChIKey NKKMPIXWEPUSCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9423 SMILE CCCC(=O)CCCC[NH3+] C8H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-9423 InChI InChI=1S/C8H17NO/c1-2-5-8(10)6-3-4-7-9/h2-7,9H2,1H3/p+1 C8H18NO 1 Marvin 26.1 7 2026-09-18 -CPD-9423 InChIKey UYCHPUIDXXFEKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9424 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-18 -CPD-9424 InChI 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7 2026-09-18 -CPD-9429 InChIKey XAMXMSZRQHPMRX-QYVSTXNMSA-N Marvin 26.1 7 2026-09-18 -CPD-943 SMILE O=S1c2ccccc2-c2ccccc12 C12H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-943 InChI InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H C12H8OS 0 Marvin 26.1 7 2026-09-18 -CPD-943 InChIKey NGDPCAMPVQYGCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9430 SMILE CCCC(=O)OP([O-])(=O)OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H20N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-9430 InChI InChI=1S/C14H20N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H2,15,16,17)/t7?,10-,11-,14?/m1/s1 C14H20N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD-9430 InChIKey HXYASMGHIVHQEN-MEKHUTDWSA-N Marvin 26.1 7 2026-09-18 -CPD-9432 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9432 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9432 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-9433 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9433 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9433 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD-9435 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9435 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD-9435 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9436 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-18 -CPD-9436 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-18 -CPD-9436 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9437 SMILE [O-]C(=O)CC[C@@H](C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-18 -CPD-9437 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1 C6H6O5 -2 Marvin 26.1 7 2026-09-18 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InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36O39S6 -6 Marvin 26.1 7 2026-09-18 -CPD-9439 InChIKey CFLYIPGVTFOQCI-SDNHUNQPSA-H Marvin 26.1 7 2026-09-18 -CPD-944 SMILE O=S1(=O)c2ccccc2-c2ccccc12 C12H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD-944 InChI InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H C12H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD-944 InChIKey IKJFYINYNJYDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9440 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-9440 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-9440 InChIKey LPEPZZAVFJPLNZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 -CPD-9441 SMILE CC(C)=CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-9441 InChI InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 C25H28O6 0 Marvin 26.1 7 2026-09-18 -CPD-9441 InChIKey XRYVAQQLDYTHCL-CMJOXMDJSA-N Marvin 26.1 7 2026-09-18 -CPD-9442 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-9442 InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-18 -CPD-9442 InChIKey VBOYLFNGTSLAAZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-18 -CPD-9443 SMILE CC(C)=CCC(COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9443 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9443 InChIKey LHLLBECTIHFNGQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD-9444 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9444 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9444 InChIKey VWFJDQUYCIWHTN-PVMFERMNSA-K Marvin 26.1 7 2026-09-18 -CPD-9445 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9445 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9445 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-18 -CPD-9446 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-9446 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD-9446 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-18 -CPD-9449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9449 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD-9449 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-18 -CPD-945 SMILE Oc1ccccc1-c1ccccc1S([O-])=O C12H9O3S -1 Marvin 26.1 7 2026-09-18 -CPD-945 InChI InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1 C12H9O3S -1 Marvin 26.1 7 2026-09-18 -CPD-945 InChIKey HPKSNFTYZHYEKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9451 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9451 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9451 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-18 -CPD-9452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9452 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9452 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-18 -CPD-9453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9453 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9453 InChIKey IVLBHBFTRNVIAP-HUIBRQQWSA-K Marvin 26.1 7 2026-09-18 -CPD-9454 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9454 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9454 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-18 -CPD-9455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9455 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9455 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-18 -CPD-9456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9456 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9456 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-18 -CPD-9457 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9457 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9457 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-18 -CPD-9459 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9459 InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9459 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-18 -CPD-946 SMILE Oc1ccccc1-c1ccccc1 C12H10O 0 Marvin 26.1 7 2026-09-18 -CPD-946 InChI InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H C12H10O 0 Marvin 26.1 7 2026-09-18 -CPD-946 InChIKey LLEMOWNGBBNAJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9460 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H54O9 -2 Marvin 26.1 7 2026-09-18 -CPD-9460 InChI InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 C36H54O9 -2 Marvin 26.1 7 2026-09-18 -CPD-9460 InChIKey IUCHKMAZAWJNBJ-RCYXVVTDSA-L Marvin 26.1 7 2026-09-18 -CPD-9461 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C42H64O14 -2 Marvin 26.1 7 2026-09-18 -CPD-9461 InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 C42H64O14 -2 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InChI=1S/C21H26N2O10/c24-9-14-17(28)18(29)19(30)20(33-14)23-8-10(11-3-1-2-4-13(11)23)7-15(25)22-12(21(31)32)5-6-16(26)27/h1-4,8,12,14,17-20,24,28-30H,5-7,9H2,(H,22,25)(H,26,27)(H,31,32)/p-3/t12-,14+,17+,18-,19+,20+/m0/s1 C21H23N2O10 -3 Marvin 26.1 7 2026-09-18 -CPD-9573 InChIKey PPKYVFHFFAMMLR-NDXMBDNFSA-K Marvin 26.1 7 2026-09-18 -CPD-9577 SMILE CC(C)[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H16N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9577 InChI InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/t14-/m0/s1 C15H16N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9577 InChIKey AZEGJHGXTSUPPG-AWEZNQCLSA-L Marvin 26.1 7 2026-09-18 -CPD-9582 SMILE [O-]C(Cc1c[nH]c2ccccc12)=N[C@@H](Cc1ccccc1)C([O-])=O C19H16N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9582 InChI InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)/p-2/t17-/m0/s1 C19H16N2O3 -2 Marvin 26.1 7 2026-09-18 -CPD-9582 InChIKey BUGQHORRADGONS-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 -CPD-9583 SMILE CC(C)[C@H](N=C([O-])Cc1c[nH]c2cc(O)ccc12)C([O-])=O C15H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9583 InChI InChI=1S/C15H18N2O4/c1-8(2)14(15(20)21)17-13(19)5-9-7-16-12-6-10(18)3-4-11(9)12/h3-4,6-8,14,16,18H,5H2,1-2H3,(H,17,19)(H,20,21)/p-2/t14-/m0/s1 C15H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9583 InChIKey SEUUNRVBBVWRRE-AWEZNQCLSA-L Marvin 26.1 7 2026-09-18 -CPD-9584 SMILE Oc1ccc2c(CC([O-])=N[C@@H](Cc3ccccc3)C([O-])=O)c[nH]c2c1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9584 InChI InChI=1S/C19H18N2O4/c22-14-6-7-15-13(11-20-16(15)10-14)9-18(23)21-17(19(24)25)8-12-4-2-1-3-5-12/h1-7,10-11,17,20,22H,8-9H2,(H,21,23)(H,24,25)/p-2/t17-/m0/s1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD-9584 InChIKey XYOSMXFVURVKBE-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 -CPD-9587 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O 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26.1 7 2026-09-18 -CPD-9613 InChI InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H89NO3 0 Marvin 26.1 7 2026-09-18 -CPD-9613 InChIKey WDVDSFZLRFLVJT-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 -CPD-9615 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c(OC)c1O C17H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-9615 InChI InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-18 -CPD-9615 InChIKey BHXGNEJDWATDFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9616 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2cc1OC C17H14O6 0 Marvin 26.1 7 2026-09-18 -CPD-9616 InChI 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InChIKey KAZTVTFKDLJVBH-RXHUWYBMSA-N Marvin 26.1 7 2026-09-18 -CPD-9695 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-18 -CPD-9695 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 C30H36O16 0 Marvin 26.1 7 2026-09-18 -CPD-9695 InChIKey OBZQFWQGMXWKEI-FNVGUSKRSA-N Marvin 26.1 7 2026-09-18 -CPD-9698 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9698 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9698 InChIKey JHEDABDMLBOYRG-LLWSESFUSA-K Marvin 26.1 7 2026-09-18 -CPD-9699 SMILE [NH3+]C(CC1CC1=C)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-9699 InChI InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD-9699 InChIKey OOJZCXFXPZGUBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9700 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC1CC1=C)C([O-])=O)C([O-])=O C12H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-9700 InChI InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t7?,8-,9-/m0/s1 C12H16N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD-9700 InChIKey UYDZYCPIQSRXKU-NPPUSCPJSA-L Marvin 26.1 7 2026-09-18 -CPD-9701 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9701 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9701 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-18 -CPD-9710 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc2OCOc2cc1OC C18H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-9710 InChI InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 C18H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD-9710 InChIKey GYUPEJCNVAKZSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9711 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO C23H24O7 0 Marvin 26.1 7 2026-09-18 -CPD-9711 InChI InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1 C23H24O7 0 Marvin 26.1 7 2026-09-18 -CPD-9711 InChIKey MMPZIMLLXOEISC-XXMUNEJQSA-N Marvin 26.1 7 2026-09-18 -CPD-9716 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc(OC)c(OC)cc1OC C19H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-9716 InChI InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 C19H17O7 -1 Marvin 26.1 7 2026-09-18 -CPD-9716 InChIKey HCBHUSZRPOFQMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9717 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C44H66O4 0 Marvin 26.1 7 2026-09-18 -CPD-9717 InChI InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H66O4 0 Marvin 26.1 7 2026-09-18 -CPD-9717 InChIKey DBESHHFMIFSNRV-RJYQSXAYSA-N Marvin 26.1 7 2026-09-18 -CPD-9718 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C46H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-9718 InChI InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2 0 Marvin 26.1 7 2026-09-18 -CPD-9718 InChIKey RAKQPZMEYJZGPI-LJWNYQGCSA-N Marvin 26.1 7 2026-09-18 -CPD-9719 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C61H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-9719 InChI InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-9719 InChIKey OCQQATZYCNAKQB-UQUNHUMXSA-N Marvin 26.1 7 2026-09-18 -CPD-9720 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C56H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-9720 InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-9720 InChIKey WCRXHNIUHQUASO-UVZVDVBNSA-N Marvin 26.1 7 2026-09-18 -CPD-9721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C76H112O2 0 Marvin 26.1 7 2026-09-18 -CPD-9721 InChI InChI=1S/C76H112O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H112O2 0 Marvin 26.1 7 2026-09-18 -CPD-9721 InChIKey PZCKKEDSUIYKTM-HWRCDASFSA-N Marvin 26.1 7 2026-09-18 -CPD-9722 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C71H104O2 0 Marvin 26.1 7 2026-09-18 -CPD-9722 InChI InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H104O2 0 Marvin 26.1 7 2026-09-18 -CPD-9722 InChIKey JRQRCGAQNZQEJS-WPPIEQSHSA-N Marvin 26.1 7 2026-09-18 -CPD-9723 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C66H96O2 0 Marvin 26.1 7 2026-09-18 -CPD-9723 InChI InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H96O2 0 Marvin 26.1 7 2026-09-18 -CPD-9723 InChIKey YYDMANIEKFAEJC-RYZSZPJESA-N Marvin 26.1 7 2026-09-18 -CPD-9724 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C41H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-9724 InChI InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H56O2 0 Marvin 26.1 7 2026-09-18 -CPD-9724 InChIKey PFRQBZFETXBLTP-RCIYGOBDSA-N Marvin 26.1 7 2026-09-18 -CPD-9725 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C36H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-9725 InChI InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+ C36H48O2 0 Marvin 26.1 7 2026-09-18 -CPD-9725 InChIKey HYPYXGZDOYTYDR-HAJWAVTHSA-N Marvin 26.1 7 2026-09-18 -CPD-9726 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-9726 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-18 -CPD-9726 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-18 -CPD-9727 SMILE OCCCC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9727 InChI InChI=1S/C5H8O4/c6-3-1-2-4(7)5(8)9/h6H,1-3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9727 InChIKey MMTYWJNSFWVPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9728 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-9728 InChI InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H72O2 0 Marvin 26.1 7 2026-09-18 -CPD-9728 InChIKey LXKDFTDVRVLXFY-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 -CPD-9729 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C26H32O2 0 Marvin 26.1 7 2026-09-18 -CPD-9729 InChI 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InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H62O2 0 Marvin 26.1 7 2026-09-18 -CPD-9731 InChIKey GJIGVPBRJFOUGD-SSQLMYNASA-N Marvin 26.1 7 2026-09-18 -CPD-9732 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-9732 InChI InChI=1S/C40H54O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H54O2 0 Marvin 26.1 7 2026-09-18 -CPD-9732 InChIKey PZQIKROWSQGHQV-ROTSUDQPSA-N Marvin 26.1 7 2026-09-18 -CPD-9733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O 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InChI=1S/C30H49N8O18P3S/c1-30(2,25(43)28(44)33-7-6-20(40)32-8-10-60-21(41)12-18(39)11-17-5-4-9-37(17)3)14-53-59(50,51)56-58(48,49)52-13-19-24(55-57(45,46)47)23(42)29(54-19)38-16-36-22-26(31)34-15-35-27(22)38/h15-17,19,23-25,29,42-43H,4-14H2,1-3H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/t17?,19-,23-,24-,25+,29-/m1/s1 C30H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -CPD-9772 InChIKey MHXHMDGJUQYJOC-YBHYYHSUSA-J Marvin 26.1 7 2026-09-18 -CPD-9773 SMILE COC(=O)CC(=O)CC1CCC[NH+]1C C10H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-9773 InChI InChI=1S/C10H17NO3/c1-11-5-3-4-8(11)6-9(12)7-10(13)14-2/h8H,3-7H2,1-2H3/p+1 C10H18NO3 1 Marvin 26.1 7 2026-09-18 -CPD-9773 InChIKey XGYNOAIEFHWEHA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD-9774 SMILE COC(=O)CC(=O)CC1CCC(O)[NH+]1C C10H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-9774 InChI InChI=1S/C10H17NO4/c1-11-7(3-4-9(11)13)5-8(12)6-10(14)15-2/h7,9,13H,3-6H2,1-2H3/p+1 C10H18NO4 1 Marvin 26.1 7 2026-09-18 -CPD-9774 InChIKey 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C43H66O4 0 Marvin 26.1 7 2026-09-18 -CPD-9861 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-18 -CPD-9862 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-18 -CPD-9862 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-18 -CPD-9862 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 -CPD-9863 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-18 -CPD-9863 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-18 -CPD-9863 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 -CPD-9864 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9864 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-18 -CPD-9864 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-18 -CPD-9865 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-9865 InChI InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C57H88O2 0 Marvin 26.1 7 2026-09-18 -CPD-9865 InChIKey FYLLWSGFAAQKHU-GBBROCKZSA-N Marvin 26.1 7 2026-09-18 -CPD-9866 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-9866 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-18 -CPD-9866 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-18 -CPD-9867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-9867 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-9867 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-18 -CPD-9868 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-18 -CPD-9868 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-18 -CPD-9868 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-18 -CPD-9869 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-9869 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-18 -CPD-9869 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-18 -CPD-9870 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-18 -CPD-9870 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-18 -CPD-9870 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-18 -CPD-9871 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-18 -CPD-9871 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-18 -CPD-9871 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-18 -CPD-9872 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-18 -CPD-9872 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-18 -CPD-9872 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -CPD-9873 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-18 -CPD-9873 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-18 -CPD-9873 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-18 -CPD-9875 SMILE COc1cc(\C=C\COC(C)=O)ccc1O C12H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-9875 InChI InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+ C12H14O4 0 Marvin 26.1 7 2026-09-18 -CPD-9875 InChIKey XLZFUNZRKIQHOL-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -CPD-9889 SMILE COc1cc(OC)c(C(=O)\C=C\c2ccccc2)c(OC)c1OC C19H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-9889 InChI InChI=1S/C19H20O5/c1-21-15-12-16(22-2)18(23-3)19(24-4)17(15)14(20)11-10-13-8-6-5-7-9-13/h5-12H,1-4H3/b11-10+ C19H20O5 0 Marvin 26.1 7 2026-09-18 -CPD-9889 InChIKey FFFNVXJUSGYQSV-ZHACJKMWSA-N Marvin 26.1 7 2026-09-18 -CPD-9890 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9890 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9890 InChIKey DPSVAJOUDJRIIM-DJUMRUNUSA-M Marvin 26.1 7 2026-09-18 -CPD-9891 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9891 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22+/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-18 -CPD-9891 InChIKey DPSVAJOUDJRIIM-SRVFJMMHSA-M Marvin 26.1 7 2026-09-18 -CPD-9892 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C C33H66 0 Marvin 26.1 7 2026-09-18 -CPD-9892 InChI InChI=1S/C33H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-33H2,2H3 C33H66 0 Marvin 26.1 7 2026-09-18 -CPD-9892 InChIKey DRJAAODMPBOZLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9893 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-18 -CPD-9893 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-18 -CPD-9893 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD-9894 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9894 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9894 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-18 -CPD-9895 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C57H85O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9895 InChI InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+ C57H85O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9895 InChIKey HGWUGDIATLOPBN-BHZQGFRMSA-M Marvin 26.1 7 2026-09-18 -CPD-9896 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C52H77O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9896 InChI InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+ C52H77O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9896 InChIKey FMSCZYMOUYOENK-OPSRSWOASA-M Marvin 26.1 7 2026-09-18 -CPD-9897 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C58H87O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9897 InChI InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C58H87O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9897 InChIKey WCQCNOIKXGNDLX-RDSVHMIISA-M Marvin 26.1 7 2026-09-18 -CPD-9898 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C53H79O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9898 InChI InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C53H79O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9898 InChIKey FDPPBYXDOXRDHA-JSGWLJPKSA-M Marvin 26.1 7 2026-09-18 -CPD-9899 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9899 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9899 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-18 -CPD-9903 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9903 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9903 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-18 -CPD-9904 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9904 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9904 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-18 -CPD-9905 SMILE C[C@]12C3C(OC1=O)C=C1C[C@@](C)(CCC1[C@@]3(C)CCC2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-9905 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13?,14?,15?,16?,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-18 -CPD-9905 InChIKey SPZLJXUKZRAIQP-ISYXSIGESA-N Marvin 26.1 7 2026-09-18 -CPD-9906 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-18 -CPD-9906 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-18 -CPD-9906 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-18 -CPD-9907 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9907 InChI InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9907 InChIKey GNNRCBBKCVNPSC-VDWQKOAOSA-N Marvin 26.1 7 2026-09-18 -CPD-9908 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-18 -CPD-9908 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-18 -CPD-9908 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-18 -CPD-9910 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-18 -CPD-9910 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-18 -CPD-9910 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-18 -CPD-9911 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-18 -CPD-9911 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-18 -CPD-9911 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-18 -CPD-9912 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-9912 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-18 -CPD-9912 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-18 -CPD-9913 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9913 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9913 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-18 -CPD-9914 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-9914 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-18 -CPD-9914 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-9915 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-18 -CPD-9915 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-18 -CPD-9915 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-18 -CPD-9916 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-18 -CPD-9916 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-18 -CPD-9916 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-18 -CPD-9917 SMILE CC[C@H](C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9917 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1 C15H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD-9917 InChIKey XKLJLHAPJBUBNL-AWEZNQCLSA-M Marvin 26.1 7 2026-09-18 -CPD-9918 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CC1CCCCC1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-9918 InChI InChI=1S/C30H50N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,38,40-41H,3-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD-9918 InChIKey CHIWZWSEMXNANT-LNSOOWQSSA-I Marvin 26.1 7 2026-09-18 -CPD-9919 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9919 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9919 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-18 -CPD-9920 SMILE C[C@@]1(CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1)C=C C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-9920 InChI InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17-,19-,20-/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -CPD-9920 InChIKey HPFBDDHVNYWUGF-MFMLGXQFSA-N Marvin 26.1 7 2026-09-18 -CPD-9921 SMILE CC(C)C1=CC[C@@H]2C(CC[C@@H]3C(C)(C)CCC[C@@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9921 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD-9921 InChIKey ASPVQUYRFYUDSC-GGPKGHCWSA-N Marvin 26.1 7 2026-09-18 -CPD-9923 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-9923 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-18 -CPD-9923 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-18 -CPD-9924 SMILE O[C@@H]1[C@H](CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-18 -CPD-9924 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t9-,11+,12+/m0/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-18 -CPD-9924 InChIKey JKJGLRGLOMRXFN-MVWJERBFSA-K Marvin 26.1 7 2026-09-18 -CPD-9925 SMILE 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C16H17K3O7PS 1 Marvin 26.1 7 2026-09-18 -CPD-9926 InChIKey DRADVLDMPYYQDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-9927 SMILE [K+].[K+].[K+].CCCc1ccc(cc1)-c1ccc(CCCC(P(O)([O-])=O)S([O-])(=O)=O)cc1 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-18 -CPD-9927 InChI InChI=1S/C19H25O6PS.3K/c1-2-4-15-7-11-17(12-8-15)18-13-9-16(10-14-18)5-3-6-19(26(20,21)22)27(23,24)25;;;/h7-14,19H,2-6H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/p-2 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-18 -CPD-9927 InChIKey FZZSEWIFTHAVJY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-9928 SMILE [K+].[K+].[K+].OP([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)S([O-])(=O)=O C16H17K3O6PS 1 Marvin 26.1 7 2026-09-18 -CPD-9928 InChI InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-2 C16H17K3O6PS 1 Marvin 26.1 7 2026-09-18 -CPD-9928 InChIKey LBNUOQAEVSXSSE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD-9929 SMILE 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InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H84O4 0 Marvin 26.1 7 2026-09-18 -CPD-9957 InChIKey NPCOQXAVBJJZBQ-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 -CPD-9958 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-18 -CPD-9958 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-18 -CPD-9958 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 -CPD-9959 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-9959 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-18 -CPD-9959 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-18 -CPD-9960 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9960 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9960 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-18 -CPD-9961 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9961 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-18 -CPD-9961 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-18 -CPD-9962 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-9962 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-18 -CPD-9962 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-18 -CPD-9965 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-9965 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD-9965 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -CPD-9967 SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H81NO3 0 Marvin 26.1 7 2026-09-18 -CPD-9967 InChI InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H81NO3 0 Marvin 26.1 7 2026-09-18 -CPD-9967 InChIKey GCQAFBRARRTBAO-NSCWJZNLSA-N Marvin 26.1 7 2026-09-18 -CPD-9968 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C60H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-9968 InChI InChI=1S/C60H86O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H86O2 0 Marvin 26.1 7 2026-09-18 -CPD-9968 InChIKey SPQBMHDFIQQHCM-ALCXCGRTSA-N Marvin 26.1 7 2026-09-18 -CPD-9969 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C65H94O2 0 Marvin 26.1 7 2026-09-18 -CPD-9969 InChI InChI=1S/C65H94O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H94O2 0 Marvin 26.1 7 2026-09-18 -CPD-9969 InChIKey ADMOTUBJWLTYAX-SOKMHQJSSA-N Marvin 26.1 7 2026-09-18 -CPD-9970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C70H102O2 0 Marvin 26.1 7 2026-09-18 -CPD-9970 InChI InChI=1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H102O2 0 Marvin 26.1 7 2026-09-18 -CPD-9970 InChIKey VVEVMVLAURRPOG-RVHIBIGXSA-N Marvin 26.1 7 2026-09-18 -CPD-9971 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C75H110O2 0 Marvin 26.1 7 2026-09-18 -CPD-9971 InChI InChI=1S/C75H110O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H110O2 0 Marvin 26.1 7 2026-09-18 -CPD-9971 InChIKey JKTUYRFJNJLIJW-ZNWIKROFSA-N Marvin 26.1 7 2026-09-18 -CPD-9972 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9972 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD-9972 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-18 -CPD-9973 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O 3 Marvin 26.1 7 2026-09-18 -CPD-9974 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C10H25N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-9974 InChI InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/t8-,9+/m1/s1 C10H25N3O3 2 Marvin 26.1 7 2026-09-18 -CPD-9974 InChIKey BZUIJMCJNWUGKQ-BDAKNGLRSA-P Marvin 26.1 7 2026-09-18 -CPD-9976 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-9976 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-9976 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -CPD-9977 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-9977 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-18 -CPD-9977 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -CPD-9978 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-9978 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-18 -CPD-9978 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-18 -CPD-9980 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9980 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD-9980 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-18 -CPD-9981 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-18 -CPD-9981 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-18 -CPD-9981 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-18 -CPD-9983 SMILE OC(=NCC([O-])=O)c1cccc(O)c1O C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-9983 InChI InChI=1S/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-18 -CPD-9983 InChIKey QEQVYIIYYNYLHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9984 SMILE C[C@H]1OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C([O-])CN=C(O)c1cccc(O)c1O C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 -CPD-9984 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-18 -CPD-9984 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-18 -CPD-9985 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 -CPD-9985 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-18 -CPD-9985 InChIKey GKIMOVAPSAVJHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9986 SMILE OC(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C22H24N3O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9986 InChI InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-5 C22H24N3O16 -5 Marvin 26.1 7 2026-09-18 -CPD-9986 InChIKey JIVPNYWQBCSFIL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD-9987 SMILE CC1OC(=NC1C(=O)N(CCCCN=C(O)c1cccc(O)c1O)CCCN=C(O)c1cccc([O-])c1O)c1cccc(O)c1O C32H35N4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-9987 InChI InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/p-1 C32H35N4O10 -1 Marvin 26.1 7 2026-09-18 -CPD-9987 InChIKey BWPMKVHHFNGYEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD-9989 SMILE C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-9989 InChI InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-18 -CPD-9989 InChIKey FCWIGDCVHNNXFS-RNCFNFMXSA-N Marvin 26.1 7 2026-09-18 -CPD-9990 SMILE ON(CCc1cnc[nH]1)C(=O)[C@@H]1CSC(=N1)c1cccc(O)c1O C15H16N4O4S 0 Marvin 26.1 7 2026-09-18 -CPD-9990 InChI 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InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1043 InChIKey UTAIYTHAJQNQDW-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CPD0-1045 SMILE OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1=NN=C2C1=NC=NC2=O C10H10N4O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1045 InChI InChI=1S/C10H10N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2/t3-,7-,8-,9+/m0/s1 C10H10N4O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1045 InChIKey GBQYHSLLQWEICU-ROUYLAABSA-N Marvin 26.1 7 2026-09-18 -CPD0-1048 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1048 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1048 InChIKey HEGSGKPQLMEBJL-RGDJUOJXSA-N Marvin 26.1 7 2026-09-18 -CPD0-1049 SMILE CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C20H38O11 0 Marvin 26.1 7 2026-09-18 -CPD0-1049 InChI InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-16(26)14(24)13(23)12(30-19)10-29-20-17(27)15(25)18(31-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m1/s1 C20H38O11 0 Marvin 26.1 7 2026-09-18 -CPD0-1049 InChIKey LLLQOXKKJGDQQF-YHHCQQKOSA-N Marvin 26.1 7 2026-09-18 -CPD0-1050 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1050 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1050 InChIKey HEGSGKPQLMEBJL-DGTMBMJNSA-N Marvin 26.1 7 2026-09-18 -CPD0-1051 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1051 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1051 InChIKey HEGSGKPQLMEBJL-HTOAHKCRSA-N Marvin 26.1 7 2026-09-18 -CPD0-1052 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C16H30NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1052 InChI InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/p-1/t12-,13-,14-,15-,16+/m1/s1 C16H30NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1052 InChIKey JXLKQDFJNOXCNT-QCODTGAPSA-M Marvin 26.1 7 2026-09-18 -CPD0-1053 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1F C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1053 InChI InChI=1S/C15H23FN2O16P2/c16-8-10(23)14(32-12(8)5(20)3-19)33-36(28,29)34-35(26,27)30-4-6-9(22)11(24)13(31-6)18-2-1-7(21)17-15(18)25/h1-2,5-6,8-14,19-20,22-24H,3-4H2,(H,26,27)(H,28,29)(H,17,21,25)/p-3/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1053 InChIKey ZZBVKPVPFCBGHX-NQQHDEILSA-K Marvin 26.1 7 2026-09-18 -CPD0-1054 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1054 InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/p-3/t4-,6-,7-,10-/m1/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1054 InChIKey PVKSNHVPLWYQGJ-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -CPD0-1055 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1055 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1055 InChIKey WONWDFVMLOQMGR-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 -CPD0-1057 SMILE [NH3+][C@H]1CS[C@@H](CCCCC([O-])=O)[C@H]1[NH3+] C9H19N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD0-1057 InChI InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1/t6-,7-,9-/m0/s1 C9H19N2O2S 1 Marvin 26.1 7 2026-09-18 -CPD0-1057 InChIKey JKNCSZDPWAVQAI-ZKWXMUAHSA-O Marvin 26.1 7 2026-09-18 -CPD0-1059 SMILE C[NH2+][C@@H](C(C)C)C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1059 InChI InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1059 InChIKey AKCRVYNORCOYQT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -CPD0-1061 SMILE Cc1cc(C)c(C(=O)C=O)c(C)c1 C11H12O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1061 InChI InChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)5-7)10(13)6-12/h4-6H,1-3H3 C11H12O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1061 InChIKey LZNXUVPRAIQAKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1063 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-18 -CPD0-1063 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-18 -CPD0-1063 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-18 -CPD0-1065 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-18 -CPD0-1065 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-18 -CPD0-1065 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -CPD0-1068 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1068 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1068 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1074 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1074 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1074 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1075 SMILE CCP(O)([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1075 InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1075 InChIKey GATNOFPXSDHULC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1076 SMILE CCCP(O)([O-])=O C3H8O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1076 InChI InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-1 C3H8O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1076 InChIKey NSETWVJZUWGCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1077 SMILE [NH3+]CCCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-18 -CPD0-1077 InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-18 -CPD0-1077 InChIKey GSZQTIFGANBTNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1078 SMILE OP([O-])(=O)c1ccccc1 C6H6O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1078 InChI InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-1 C6H6O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-1078 InChIKey QLZHNIAADXEJJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1080 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N7O20 -8 Marvin 26.1 7 2026-09-18 -CPD0-1080 InChI InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-8/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C37H51N7O20 -8 Marvin 26.1 7 2026-09-18 -CPD0-1080 InChIKey UPFMKPIBAIPLHT-XECZBHTRSA-F Marvin 26.1 7 2026-09-18 -CPD0-1081 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C19H27N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD0-1081 InChI InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1 C19H27N2O12 -3 Marvin 26.1 7 2026-09-18 -CPD0-1081 InChIKey MWWQKONGFKUAEK-STFZFCBQSA-K Marvin 26.1 7 2026-09-18 -CPD0-1082 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-1082 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10+,11-,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-1082 InChIKey VFGFFQOPKZHQLZ-MTVMDMGHSA-J Marvin 26.1 7 2026-09-18 -CPD0-1083 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1083 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1083 InChIKey RGHNJXZEOKUKBD-RSJOWCBRSA-M Marvin 26.1 7 2026-09-18 -CPD0-1084 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-1084 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-1084 InChIKey VFGFFQOPKZHQLZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD0-1085 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 -CPD0-1085 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-18 -CPD0-1085 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 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C205H342N2O122P4 -14 Marvin 26.1 7 2026-09-18 -CPD0-1101 InChIKey NEIQYSKPBDQVES-AAOPLQNHSA-A Marvin 26.1 7 2026-09-18 -CPD0-1102 SMILE ON=C([O-])COP([O-])([O-])=O C2H3NO6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1102 InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/p-3 C2H3NO6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1102 InChIKey BAXHHWZKQZIJID-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1103 SMILE [O-]C(=O)C1[NH2+]CC=C1 C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1103 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1103 InChIKey OMGHIGVFLOPEHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1104 SMILE [O-]C(=O)C1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1104 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1104 InChIKey IADUEWIQBXOCDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1105 SMILE [O-]C(=O)C[n+]1ccccc1 C7H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1105 InChI 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InChI=1S/C22H26N6O15P2/c23-19-14-20(25-8-24-19)28(9-26-14)22-18(34)16(32)13(42-22)7-40-45(37,38)43-44(35,36)39-6-12-15(31)17(33)21(41-12)27-3-1-2-10(4-27)11(30)5-29/h1-5,8-9,12-13,15-18,21-22,31-34H,6-7H2,(H3-,23,24,25,35,36,37,38)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H26N6O15P2 0 Marvin 26.1 7 2026-09-18 -CPD0-1223 InChIKey JZLSMILGWQIPMM-RBEMOOQDSA-N Marvin 26.1 7 2026-09-18 -CPD0-1224 SMILE [NH3+][C@@H](CC(=O)CCl)C([O-])=O C5H8ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-1224 InChI InChI=1S/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m0/s1 C5H8ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-1224 InChIKey RAAUBRQLKXXMQK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -CPD0-1227 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1227 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1227 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1228 SMILE CC1=CCC(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H15BN2O3S 0 Marvin 26.1 7 2026-09-18 -CPD0-1228 InChI InChI=1S/C14H15BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-8,10,13,18H,9H2,1H3 C14H15BN2O3S 0 Marvin 26.1 7 2026-09-18 -CPD0-1228 InChIKey GHCXTOLLVHJKBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1229 SMILE [F-].[F-].[F-].[Al+3] AlF3 0 Marvin 26.1 7 2026-09-18 -CPD0-1229 InChI InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 AlF3 0 Marvin 26.1 7 2026-09-18 -CPD0-1229 InChIKey KLZUFWVZNOTSEM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1230 SMILE [F-]~[Be+2]~[F-] BeF2 0 Marvin 26.1 7 2026-09-18 -CPD0-1231 SMILE [O-]C(=O)CCC(S)C([O-])=O C5H6O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-1231 InChI InChI=1S/C5H8O4S/c6-4(7)2-1-3(10)5(8)9/h3,10H,1-2H2,(H,6,7)(H,8,9)/p-2 C5H6O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-1231 InChIKey HWPIVZNZHAFMNA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1232 SMILE CN(C)C(C)=O C4H9NO 0 Marvin 26.1 7 2026-09-18 -CPD0-1232 InChI 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InChI InChI=1S/C8H14INO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/p-1/t3-,5-,6-,7-,8?/m1/s1 C8H13INO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1235 InChIKey FAQNRQQRXPAZHI-ZQLGFOCFSA-M Marvin 26.1 7 2026-09-18 -CPD0-1236 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=O C8H11N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1236 InChI InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/p-1/b3-2+/t5-/m0/s1 C8H11N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1236 InChIKey IXTGTEFAVXEHRV-HRJJCQLASA-M Marvin 26.1 7 2026-09-18 -CPD0-1237 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=O)C([O-])=O C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1237 InChI InChI=1S/C7H10N2O5/c8-4(7(13)14)3-9-5(10)1-2-6(11)12/h1-2,4H,3,8H2,(H,9,10)(H,11,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H8N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1237 InChIKey FYPSRFSOOLJBNE-QPHDTYRISA-L Marvin 26.1 7 2026-09-18 -CPD0-1239 SMILE [NH3+]CC(C[NH3+])CF C4H13FN2 2 Marvin 26.1 7 2026-09-18 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InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/p-1/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1 C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1244 InChIKey XKTFQMCPGMTBMD-YCSHSZEBSA-M Marvin 26.1 7 2026-09-18 -CPD0-1245 SMILE CP([O-])(=O)C(O)CC([NH3+])C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1245 InChI InChI=1S/C5H12NO5P/c1-12(10,11)4(7)2-3(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)(H,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1245 InChIKey ZFYMZQBTTYLNFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1246 SMILE CP([O-])(=O)C1CCCC([NH3+])(C1)C([O-])=O C8H15NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1246 InChI InChI=1S/C8H16NO4P/c1-14(12,13)6-3-2-4-8(9,5-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1246 InChIKey ZAIBDODFHKWMIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1248 SMILE CC([NH3+])(CCP(C)([O-])=O)C([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1248 InChI InChI=1S/C6H14NO4P/c1-6(7,5(8)9)3-4-12(2,10)11/h3-4,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1248 InChIKey BGDOUYCSLAVFRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1249 SMILE CC(CC([NH3+])C([O-])=O)P(C)([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1249 InChI InChI=1S/C6H14NO4P/c1-4(12(2,10)11)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1249 InChIKey LLSWVOXJHFIPIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1250 SMILE [O-][N+](=O)c1ccc(Cl)c2nonc12 C6H2ClN3O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1250 InChI InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H C6H2ClN3O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1250 InChIKey IGHBXJSNZCFXNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1251 SMILE [O-]C(=O)c1ccc(NCCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1251 InChI InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/p-1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1251 InChIKey KCMJLKPNBXLNNJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1252 SMILE [O-]C(=O)c1ccc(SCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1252 InChI InChI=1S/C14H13N5O3S/c15-14-18-11-10(12(20)19-14)17-8(5-16-11)6-23-9-3-1-7(2-4-9)13(21)22/h1-4H,5-6H2,(H,21,22)(H4,15,16,18,19,20)/p-1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1252 InChIKey DVFLJCBBQOODBA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1253 SMILE [O-]C(=O)c1ccc(C[NH+]=C2CNC3=C(N2)C([O-])=NC(=[NH2+])N3)cc1 C14H14N6O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1253 InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)16-5-7-1-3-8(4-2-7)13(22)23/h1-4H,5-6H2,(H,16,18)(H,22,23)(H4,15,17,19,20,21) C14H14N6O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1253 InChIKey HYJDIDXPICCBQN-UHFFFAOYSA-N Marvin 26.1 7 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O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)Oc1ccc(NC(=O)CBr)cc1)N1C=CC([O-])=NC1=O C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1326 InChI InChI=1S/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)34-35(27,28)31-8-11-14(24)15(25)16(32-11)21-6-5-12(22)20-17(21)26/h1-6,11,14-16,24-25H,7-8H2,(H,19,23)(H,27,28)(H,29,30)(H,20,22,26)/p-3/t11-,14-,15-,16-/m1/s1 C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1326 InChIKey RQKFRKXXIQLRRR-RAEVTNRLSA-K Marvin 26.1 7 2026-09-18 -CPD0-1327 SMILE Oc1ncc(F)c(O)n1 C4H3FN2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1327 InChI InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) C4H3FN2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1327 InChIKey GHASVSINZRGABV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1328 SMILE CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-1328 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9+,11+,12+,14+,15+,16+,20-/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-1328 InChIKey BIKQFKLJXJNHSA-WBSVRSHBSA-I Marvin 26.1 7 2026-09-18 -CPD0-1329 SMILE CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-1329 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9-,11+,12+,14+,15+,16+,20+/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-1329 InChIKey BIKQFKLJXJNHSA-YOHKQWGNSA-I Marvin 26.1 7 2026-09-18 -CPD0-1330 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C19H25N3O15P -7 Marvin 26.1 7 2026-09-18 -CPD0-1330 InChI InChI=1S/C19H32N3O15P/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)35-15-13(21-9(3)24)19(37-38(32,33)34)36-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)(H2,32,33,34)/p-7/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1 C19H25N3O15P -7 Marvin 26.1 7 2026-09-18 -CPD0-1330 InChIKey SDYMUBKMNQXUQU-ZUYCGGNHSA-G Marvin 26.1 7 2026-09-18 -CPD0-1331 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-18 -CPD0-1331 InChI InChI=1S/C28H45N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h10-11,13-15,18-22,25,27,34,39-41H,4-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-7/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-18 -CPD0-1331 InChIKey IJISLPJICCLYTM-HPUCEMLMSA-G Marvin 26.1 7 2026-09-18 -CPD0-1333 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-1333 InChI InChI=1S/C41H67N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h15-18,20-24,27-31,36,40,51,55-57H,6-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-10/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-1333 InChIKey CICTVXAJVKVKJA-MCZXNMLPSA-D Marvin 26.1 7 2026-09-18 -CPD0-1335 SMILE [NH3+][C@@H](CF)C([O-])=O C3H6FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1335 InChI InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1335 InChIKey UYTSRQMXRROFPU-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CPD0-1336 SMILE N[C@@H](C#N)C([O-])=O C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1336 InChI InChI=1S/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/p-1/t2-/m0/s1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1336 InChIKey RQMFZXWHCJWDQQ-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD0-1337 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1337 InChI InChI=1S/C20H33N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h7,9-10,12-17,19,24,27-29H,3-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-4/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1337 InChIKey XWNXAZKOWITICB-MQTLHLSBSA-J Marvin 26.1 7 2026-09-18 -CPD0-1338 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD0-1338 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19+/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD0-1338 InChIKey NQBRVZNDBBMBLJ-DAUPKUNTSA-I Marvin 26.1 7 2026-09-18 -CPD0-1342 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(S)C([O-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1342 InChI InChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h2,4-5,7,12-13,17H,1,3H2,(H,10,14,15)/p-1/t4-,5+,7+/m0/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1342 InChIKey NYTIUBZWEKOZRY-HBPOCXIASA-M Marvin 26.1 7 2026-09-18 -CPD0-1343 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Br)C(=N)N=C1[O-] C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1343 InChI InChI=1S/C9H15BrN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1343 InChIKey UYPHYZSNRPGPAN-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 -CPD0-1344 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(I)C(=N)N=C1[O-] C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1344 InChI InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1344 InChIKey OOMLBPVHGFQCCL-RRKCRQDMSA-I Marvin 26.1 7 2026-09-18 -CPD0-1345 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1345 InChI InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-4/t6-,7+,8+/m0/s1 C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1345 InChIKey RQKDPSTWKKMBPM-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -CPD0-1346 SMILE OCC1=CN([C@@H]2C[C@H](O)[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1346 InChI InChI=1S/C10H17N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t6-,7-,8-/m0/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1346 InChIKey RLHFVRMIEVOHOR-FXQIFTODSA-I Marvin 26.1 7 2026-09-18 -CPD0-1348 SMILE C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/CC(OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C([O-])=O)C#N C28H42NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1348 InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1 C28H42NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1348 InChIKey OJCKRNPLOZHAOU-PJMPHYLXSA-M Marvin 26.1 7 2026-09-18 -CPD0-1349 SMILE O=C1CCCCC1=O C6H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1349 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1349 InChIKey OILAIQUEIWYQPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1351 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N C4H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1351 InChI InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1351 InChIKey PZUOEYPTQJILHP-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -CPD0-1352 SMILE CC1=C(CCOP([O-])(=O)OP([O-])([O-])=O)SC(=S)N1CC1=CN=C(C)[N-]C1=[NH2+] C12H15N4O7P2S2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1352 InChI InChI=1S/C12H17N4O7P2S2/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)27-12(26)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-2 C12H15N4O7P2S2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1352 InChIKey HUXCHYHJSNHENY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1353 SMILE [O-]C(=O)C(=O)CF C3H2FO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1353 InChI InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 C3H2FO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1353 InChIKey CXABZTLXNODUTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1354 SMILE CC1C(CCOP([O-])(=O)OP([O-])([O-])=O)SCN1CC1=CN=C(C)[N-]C1=[NH2+] C12H19N4O7P2S -3 Marvin 26.1 7 2026-09-18 -CPD0-1354 InChI InChI=1S/C12H21N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,8,11H,3-4,6-7H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/q-1/p-2 C12H19N4O7P2S -3 Marvin 26.1 7 2026-09-18 -CPD0-1354 InChIKey QBNDOQKNLPSBQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1355 SMILE [Cl-].[Cl-].[Cd++] CdCl2 0 Marvin 26.1 7 2026-09-18 -CPD0-1355 InChI InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 CdCl2 0 Marvin 26.1 7 2026-09-18 -CPD0-1355 InChIKey YKYOUMDCQGMQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSP([O-])(=O)OP(O)([O-])=O C15H26O6P2S -2 Marvin 26.1 7 2026-09-18 -CPD0-1356 InChI InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-2/b14-9+,15-11+ C15H26O6P2S -2 Marvin 26.1 7 2026-09-18 -CPD0-1356 InChIKey MYMLCRQRXFRQGP-YFVJMOTDSA-L Marvin 26.1 7 2026-09-18 -CPD0-1357 SMILE CC[C@H](C)C(I)C([O-])=NS(=O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-18 -CPD0-1357 InChI InChI=1S/C16H24IN6O10PS/c1-3-7(2)9(17)15(26)22-35(29,30)33-34(27,28)31-4-8-11(24)12(25)16(32-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4H2,1-2H3,(H,22,26)(H,27,28)(H2,18,19,20)/p-1/t7-,8+,9?,11+,12+,16+/m0/s1 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-18 -CPD0-1357 InChIKey AZQGEOLIUFVSCV-AESUEXMWSA-M Marvin 26.1 7 2026-09-18 -CPD0-1358 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1358 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1358 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-18 -CPD0-1359 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD0-1359 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-18 -CPD0-1359 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-18 -CPD0-1360 SMILE Oc1ccc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1360 InChI InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)/p-1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1360 InChIKey KKJBNMLZBHFYAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1363 SMILE [O-]C(CI)=NCCNc1cccc2c(cccc12)S([O-])(=O)=O C14H13IN2O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-1363 InChI InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)/p-2 C14H13IN2O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-1363 InChIKey ZMERMCRYYFRELX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1364 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(C=O)=C2)[C@@H](O)[C@H]1O C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1364 InChI InChI=1S/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/p-2/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1364 InChIKey NRKZYQNTPCVMPW-PLEFRAQWSA-L Marvin 26.1 7 2026-09-18 -CPD0-1366 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1366 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1366 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1367 SMILE CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O C16H16O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1367 InChI InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 C16H16O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1367 InChIKey ABSPRNADVQNDOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1370 SMILE O[C@@H]1C[C@H](O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1370 InChI InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4+,5-,6+/m1/s1 C7H10O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1370 InChIKey ICIUJGMQSZZMJS-MOJAZDJTSA-K Marvin 26.1 7 2026-09-18 -CPD0-1372 SMILE OC(O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CP(O)([O-])=O)O1 C7H14O8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1372 InChI InChI=1S/C7H15O8P/c8-3-1-4(7(10)11)15-5(6(3)9)2-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-1/t3-,4+,5-,6+/m1/s1 C7H14O8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1372 InChIKey RFDYJBWISAWOLP-MOJAZDJTSA-M Marvin 26.1 7 2026-09-18 -CPD0-1373 SMILE O[C@@H]1C[C@@H](O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1373 InChI InChI=1S/C7H13O9P/c8-3-1-4(7(10)11)16-5(6(3)9)2-15-17(12,13)14/h3-6,8-9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,4-,5-,6+/m1/s1 C7H10O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1373 InChIKey ICIUJGMQSZZMJS-KAZBKCHUSA-K Marvin 26.1 7 2026-09-18 -CPD0-1374 SMILE CO[C@@]1(C[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)O1)C([O-])=O C8H12O10P -3 Marvin 26.1 7 2026-09-18 -CPD0-1374 InChI InChI=1S/C8H15O10P/c1-16-8(7(11)12)2-4(9)6(10)5(18-8)3-17-19(13,14)15/h4-6,9-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/p-3/t4-,5-,6+,8-/m1/s1 C8H12O10P -3 Marvin 26.1 7 2026-09-18 -CPD0-1374 InChIKey CCWGGDIDQPGNLT-MNCSTQPFSA-K Marvin 26.1 7 2026-09-18 -CPD0-1375 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSC(CC[NH3+])CCCCC[NH3+])[C@@H](O)[C@H]1O C18H34N7O3S 3 Marvin 26.1 7 2026-09-18 -CPD0-1375 InChI InChI=1S/C18H31N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h9-12,14-15,18,26-27H,1-8,19-20H2,(H2,21,22,23)/p+3/t11?,12-,14-,15-,18-/m1/s1 C18H34N7O3S 3 Marvin 26.1 7 2026-09-18 -CPD0-1375 InChIKey YETXSQDQSWLLJR-JJPFLPBXSA-Q Marvin 26.1 7 2026-09-18 -CPD0-1376 SMILE C1CCC(CC1)[NH2+]C1CCCCC1 C12H24N 1 Marvin 26.1 7 2026-09-18 -CPD0-1376 InChI InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1 C12H24N 1 Marvin 26.1 7 2026-09-18 -CPD0-1376 InChIKey XBPCUCUWBYBCDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1377 SMILE [NH3+]C(CO)C([O-])=N C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1377 InChI InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1377 InChIKey MGOGKPMIZGEGOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1378 SMILE [NH3+]C(CO)C([O-])=NO C3H8N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1378 InChI InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7) C3H8N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1378 InChIKey LELJBJGDDGUFRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1379 SMILE COC(=O)C([NH3+])CO C4H10NO3 1 Marvin 26.1 7 2026-09-18 -CPD0-1379 InChI InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/p+1 C4H10NO3 1 Marvin 26.1 7 2026-09-18 -CPD0-1379 InChIKey ANSUDRATXSJBLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1380 SMILE [O-]C(=O)C[NH2+]Cc1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1380 InChI InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1380 InChIKey KGSVNOLLROCJQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1385 SMILE [O-][Cl+3]([O-])([O-])[O-] ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1385 InChI InChI=1S/ClO4/c2-1(3,4)5/q-1 ClO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1385 InChIKey XBGLOGRBHFDNJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1386 SMILE [NH3+][C@@H](CC([O-])=NS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1386 InChI InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1386 InChIKey XIQSDJATPSOWKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -CPD0-1388 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1F)N1C=CC(=N)N=C1[O-] C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1388 InChI InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1388 InChIKey YKEIUAOIVAXJRI-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -CPD0-1390 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1Cl)N1C=CC(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1390 InChI InChI=1S/C9H15ClN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1390 InChIKey ZKKUGXSIMCFICF-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -CPD0-1391 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1N=[N+]=[N-])N1C=CC(=N)N=C1[O-] C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1391 InChI InChI=1S/C9H15N6O13P3/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H2,10,12,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1391 InChIKey HWSNFUNJICGTGY-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -CPD0-1392 SMILE [NH3]~[Pt+2](~[NH3])([Cl])[Cl] Cl2N2Pt 2 Marvin 26.1 7 2026-09-18 -CPD0-1393 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1ON=[N+]=[N-])N1C=CC([O-])=NC1=O C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1393 InChI InChI=1S/C9H13N5O12P2/c10-12-13-25-7-6(16)4(3-23-28(21,22)26-27(18,19)20)24-8(7)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,16H,3H2,(H,21,22)(H,11,15,17)(H2,18,19,20)/p-4/t4-,6-,7?,8-/m1/s1 C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1393 InChIKey XGNQBLVRLRDTNR-WDGWZIQESA-J Marvin 26.1 7 2026-09-18 -CPD0-1394 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1Cl)N1C=CC([O-])=NC1=O C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1394 InChI InChI=1S/C9H13ClN2O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1 C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1394 InChIKey WGHTVAKXVHPEEP-RNMRRNDGSA-J Marvin 26.1 7 2026-09-18 -CPD0-1395 SMILE [O-]ON=O NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1395 InChI InChI=1S/HNO3/c2-1-4-3/h3H/p-1 NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1395 InChIKey CMFNMSMUKZHDEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1396 SMILE C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H19N5O3S 2 Marvin 26.1 7 2026-09-18 -CPD0-1396 InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/p+1/t6-,8-,9-,12-/m1/s1 C12H19N5O3S 2 Marvin 26.1 7 2026-09-18 -CPD0-1396 InChIKey DVNIRPKXKMIDQU-WOUKDFQISA-O Marvin 26.1 7 2026-09-18 -CPD0-1397 SMILE CCC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C6H16N8 2 Marvin 26.1 7 2026-09-18 -CPD0-1397 InChI InChI=1S/C6H14N8/c1-2-4(12-14-6(9)10)3-11-13-5(7)8/h3H,2H2,1H3,(H4,7,8,13)(H4,9,10,14)/p+2 C6H16N8 2 Marvin 26.1 7 2026-09-18 -CPD0-1397 InChIKey DDNVYHHARMNUBE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1398 SMILE CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C5H14N8 2 Marvin 26.1 7 2026-09-18 -CPD0-1398 InChI InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2 C5H14N8 2 Marvin 26.1 7 2026-09-18 -CPD0-1398 InChIKey MXWHMTNPTTVWDM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1399 SMILE [BH3-]C#N CH3BN -1 Marvin 26.1 7 2026-09-18 -CPD0-1399 InChI InChI=1S/CH3BN/c2-1-3/h2H3/q-1 CH3BN -1 Marvin 26.1 7 2026-09-18 -CPD0-1399 InChIKey IUDSCMPRPHGDII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1400 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O C10H16N6O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1400 InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,6-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1400 InChIKey GVSGUDGNTHCZHI-KQYNXXCUSA-P Marvin 26.1 7 2026-09-18 -CPD0-1401 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CN=[N+](N)N)[C@@H](O)[C@H]1O C10H17N9O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1401 InChI InChI=1S/C10H16N9O3/c11-8-5-9(15-2-14-8)18(3-16-5)10-7(21)6(20)4(22-10)1-17-19(12)13/h2-4,6-7,10,20-21H,1H2,(H2,11,14,15)(H4,12,13,17)/q+1/p+1/t4-,6-,7-,10-/m1/s1 C10H17N9O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1401 InChIKey HFDJSLZFBJFTNG-KQYNXXCUSA-O Marvin 26.1 7 2026-09-18 -CPD0-1402 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1402 InChI InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/p+2/t7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1402 InChIKey MSHFOWYMHIZSJV-QYVSTXNMSA-P Marvin 26.1 7 2026-09-18 -CPD0-1403 SMILE C[NH2+]CCC[NH2+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C14H25N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1403 InChI InChI=1S/C14H23N7O3/c1-16-3-2-4-17-5-8-10(22)11(23)14(24-8)21-7-20-9-12(15)18-6-19-13(9)21/h6-8,10-11,14,16-17,22-23H,2-5H2,1H3,(H2,15,18,19)/p+2/t8-,10-,11-,14-/m1/s1 C14H25N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1403 InChIKey FRPWQMPGADKOIA-IDTAVKCVSA-P Marvin 26.1 7 2026-09-18 -CPD0-1404 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1404 InChI InChI=1S/C13H21N7O3/c14-2-1-6(15)3-7-9(21)10(22)13(23-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,14-15H2,(H2,16,17,18)/p+2/t6?,7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1404 InChIKey QVALTNMXXFDWHK-ZRURSIFKSA-P Marvin 26.1 7 2026-09-18 -CPD0-1405 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC(CCO)C([O-])=N)[C@@H](O)[C@H]1O C14H20N6O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1405 InChI InChI=1S/C14H20N6O5/c15-11-8-13(18-4-17-11)20(5-19-8)14-10(23)9(22)7(25-14)3-6(1-2-21)12(16)24/h4-7,9-10,14,21-23H,1-3H2,(H2,16,24)(H2,15,17,18)/t6?,7-,9-,10-,14-/m1/s1 C14H20N6O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1405 InChIKey HWPDSCXCCGYODM-JBJVTEQASA-N Marvin 26.1 7 2026-09-18 -CPD0-1406 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CCC[NH3+])[C@@H](O)[C@H]1O C14H26N7O3 3 Marvin 26.1 7 2026-09-18 -CPD0-1406 InChI InChI=1S/C14H23N7O3/c15-3-1-2-7(16)4-8-10(22)11(23)14(24-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,1-4,15-16H2,(H2,17,18,19)/p+3/t7?,8-,10-,11-,14-/m1/s1 C14H26N7O3 3 Marvin 26.1 7 2026-09-18 -CPD0-1406 InChIKey IRPVYKULMDQOJU-HVMNINKTSA-Q Marvin 26.1 7 2026-09-18 -CPD0-1407 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1407 InChI InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1407 InChIKey FPZCWRGJBUDVSB-HZLQZMKMSA-J Marvin 26.1 7 2026-09-18 -CPD0-1408 SMILE Cc1cnc(C)c(O)c1C=O C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1408 InChI InChI=1S/C8H9NO2/c1-5-3-9-6(2)8(11)7(5)4-10/h3-4,11H,1-2H3 C8H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1408 InChIKey SOYIPVHKLPDELX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1410 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OP(O)([O-])=O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -CPD0-1410 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(31-38(25,26)32-35(17,18)19)6(16)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-18 -CPD0-1410 InChIKey BFGUPYYILAUGHN-KQYNXXCUSA-I Marvin 26.1 7 2026-09-18 -CPD0-1413 SMILE Oc1ccc2C[C@@H]3C4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1413 InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16?,18-,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1413 InChIKey OZYUPQUCAUTOBP-VOBHOPKGSA-O Marvin 26.1 7 2026-09-18 -CPD0-1414 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-18 -CPD0-1414 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-18 -CPD0-1414 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-18 -CPD0-1415 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1415 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1415 InChIKey UIYMHAGRWZNKIE-UUOKFMHZSA-J Marvin 26.1 7 2026-09-18 -CPD0-1421 SMILE [K+].OP([O-])([O-])=O HKO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1421 InChI InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-2 HKO4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1421 InChIKey GNSKLFRGEWLPPA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1422 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1422 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-18 -CPD0-1423 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C39H75O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1423 InChI InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 C39H75O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1423 InChIKey YFWHNAWEOZTIPI-DIPNUNPCSA-L Marvin 26.1 7 2026-09-18 -CPD0-1424 SMILE CCCCCCCCC\C=C\CCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCC\C=C\CCCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1424 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37H,3-18,23-36H2,1-2H3,(H2,42,43,44)/p-2/b21-19+,22-20+/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1424 InChIKey NKGVZHFDOQKUSP-YAHHAKGKSA-L Marvin 26.1 7 2026-09-18 -CPD0-1425 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1425 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1425 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-18 -CPD0-1426 SMILE CC1=NC=C(C[n+]2cccc(CCOP([O-])([O-])=O)c2C)C(=[NH2+])[N-]1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1426 InChI InChI=1S/C14H19N4O4P/c1-10-12(5-7-22-23(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H3-,15,16,17,19,20,21)/p-1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-18 -CPD0-1426 InChIKey NEWJDFMMVWTGEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1427 SMILE [NH3+]C(C(O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -CPD0-1427 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2 C4H8NO7P -2 Marvin 26.1 7 2026-09-18 -CPD0-1427 InChIKey FKHAKIJOKDGEII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1428 SMILE [NH3+][C@H](CO)Cc1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1428 InChI InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1428 InChIKey STVVMTBJNDTZBF-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -CPD0-1430 SMILE NC(=[NH2+])Cc1ccccc1 C8H11N2 1 Marvin 26.1 7 2026-09-18 -CPD0-1430 InChI InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)/p+1 C8H11N2 1 Marvin 26.1 7 2026-09-18 -CPD0-1430 InChIKey JTNCEQNHURODLX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1431 SMILE NC(=[NH2+])NCc1ccccc1 C8H12N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1431 InChI InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)/p+1 C8H12N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1431 InChIKey ABSNGNUGFQIDDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1432 SMILE [NH2+]=C(NCc1ccccc1)c1ccccc1 C14H15N2 1 Marvin 26.1 7 2026-09-18 -CPD0-1432 InChI InChI=1S/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)/p+1 C14H15N2 1 Marvin 26.1 7 2026-09-18 -CPD0-1432 InChIKey QZARWWZWTPDHPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1433 SMILE [O-]C(=[NH2+])NS(=O)(=O)N(c1nccs1)c1ccccc1 C10H10N4O3S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1433 InChI InChI=1S/C10H10N4O3S2/c11-9(15)13-19(16,17)14(10-12-6-7-18-10)8-4-2-1-3-5-8/h1-7H,(H3,11,13,15) C10H10N4O3S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1433 InChIKey DPOBGYSDRWVKOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1436 SMILE CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C([O-])=O C26H33O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1436 InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 C26H33O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1436 InChIKey NGGMYCMLYOUNGM-CSDLUJIJSA-M Marvin 26.1 7 2026-09-18 -CPD0-1437 SMILE O.O.[U++] O2U 2 Marvin 26.1 7 2026-09-18 -CPD0-1437 InChI InChI=1S/2H2O.U/h2*1H2;/q;;+2 O2U 2 Marvin 26.1 7 2026-09-18 -CPD0-1437 InChIKey YYWDJZYYQUDQSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1438 SMILE [O-]P([O-])(=O)NP([O-])(=O)NP([O-])([O-])=O H2N2O8P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1438 InChI InChI=1S/H7N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h(H7,1,2,3,4,5,6,7,8,9,10)/p-5 H2N2O8P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-1438 InChIKey JCALBVZBIRXHMQ-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD0-1440 SMILE [NH3+]C1(CCCC(C1)C([O-])=O)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1440 InChI InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1 C8H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1440 InChIKey FOJYRYZUTAPBAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1442 SMILE COC(=O)[C@H](CCCC[NH3+])N=C(C)[O-] C9H18N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1442 InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1 C9H18N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1442 InChIKey HHOLXTXLQMKUGJ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD0-1445 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1445 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1445 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -CPD0-1449 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1449 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1449 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1454 SMILE [NH3+][C@@H](CN=C([O-])CP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -CPD0-1454 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-7-4(8)2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-18 -CPD0-1454 InChIKey APNRRABVQKGHJL-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -CPD0-1455 SMILE CCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 -CPD0-1455 InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-3/t11-,12-/m0/s1 C16H26N3O6S -3 Marvin 26.1 7 2026-09-18 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7 2026-09-18 -CPD0-1458 SMILE OCCCOP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-18 -CPD0-1458 InChI InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-18 -CPD0-1458 InChIKey HYCSHFLKPSMPGO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1459 SMILE OCC(O)CCP(O)([O-])=O C4H10O5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1459 InChI InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 C4H10O5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1459 InChIKey ZUCRMPBYWBAFDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1461 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O C17H17FN5O7S 1 Marvin 26.1 7 2026-09-18 -CPD0-1461 InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/p+1/t10-,12-,13-,16-/m1/s1 C17H17FN5O7S 1 Marvin 26.1 7 2026-09-18 -CPD0-1461 InChIKey AQZGKOBMIMVGMG-XNIJJKJLSA-O Marvin 26.1 7 2026-09-18 -CPD0-1464 SMILE COC1=C(OC)C(=O)C(C)=CC1=O C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1464 InChI InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 C9H10O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1464 InChIKey UIXPTCZPFCVOQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1465 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCOP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1465 InChI InChI=1S/C11H18N5O14P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-26-32(22,23)30-33(24,25)28-4-27-31(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1465 InChIKey VEALUEQCXCEZHU-IOSLPCCCSA-K Marvin 26.1 7 2026-09-18 -CPD0-1467 SMILE [NH3+]C1CC(=CC=C1)C([O-])=O C7H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1467 InChI InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10) C7H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1467 InChIKey KFNRJXCQEJIBER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1468 SMILE OC1CC(OC1COP([O-])([O-])=O)n1cnc2c(O)nc(O)nc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1468 InChI InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1468 InChIKey RTWWRSBEQVIVBY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1470 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1470 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1470 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1471 SMILE [O-]C1=NC(=[NH2+])Nc2ncc(C=O)nc12 C7H5N5O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1471 InChI InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) C7H5N5O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1471 InChIKey LLJAQDVNMGLRBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1472 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C24H29N9O8 -2 Marvin 26.1 7 2026-09-18 -CPD0-1472 InChI InChI=1S/C24H31N9O8/c25-16(34)7-5-14(21(38)31-15(23(40)41)6-8-17(35)36)30-20(37)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)22(39)33-24(26)32-19/h1-4,13-15,27,29H,5-10H2,(H2,25,34)(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H4,26,28,32,33,39)/p-2/t13-,14-,15-/m0/s1 C24H29N9O8 -2 Marvin 26.1 7 2026-09-18 -CPD0-1472 InChIKey QYAKHYSHSGPDEY-KKUMJFAQSA-L Marvin 26.1 7 2026-09-18 -CPD0-1473 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCc2cnc3NC(=[NH2+])N=C([O-])c3n2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H27N9O12 -6 Marvin 26.1 7 2026-09-18 -CPD0-1473 InChI InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H27N9O12 -6 Marvin 26.1 7 2026-09-18 -CPD0-1473 InChIKey WOLQREOUPKZMEX-BZSNNMDCSA-H Marvin 26.1 7 2026-09-18 -CPD0-1474 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C25H29N8O9 -3 Marvin 26.1 7 2026-09-18 -CPD0-1474 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16H,6-11H2,1H3,(H10,26,27,28,29,30,31,32,34,35,36,37,38,39,40,41,42)/p-3/t14-,15-,16-/m0/s1 C25H29N8O9 -3 Marvin 26.1 7 2026-09-18 -CPD0-1474 InChIKey QFYRYODIRCNZAW-JYJNAYRXSA-K Marvin 26.1 7 2026-09-18 -CPD0-1475 SMILE CC(N)(Cl)C([O-])=O C3H5ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1475 InChI InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C3H5ClNO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1475 InChIKey YIQPUJZXAGQSKG-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CPD0-1476 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1476 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1476 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1477 SMILE COc1cc(ccc1N)-c1ccc(N)c(OC)c1 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1477 InChI InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 C14H16N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1477 InChIKey JRBJSXQPQWSCCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1480 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=NO C11H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1480 InChI InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1 C11H13N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1480 InChIKey LBMAEBPZXXNKMZ-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -CPD0-1481 SMILE C[C@@H](CC[C@@H]1C=C[C@H](C)C=C1)C([O-])=O C12H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1481 InChI InChI=1S/C12H18O2/c1-9-3-6-11(7-4-9)8-5-10(2)12(13)14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,13,14)/p-1/t9-,10-,11+/m0/s1 C12H17O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1481 InChIKey YOFBYQCJXFYVCS-GARJFASQSA-M Marvin 26.1 7 2026-09-18 -CPD0-1482 SMILE CC[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H26N6O5S 2 Marvin 26.1 7 2026-09-18 -CPD0-1482 InChI InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+2/t8-,9+,11+,12+,15+,28?/m0/s1 C16H26N6O5S 2 Marvin 26.1 7 2026-09-18 -CPD0-1482 InChIKey UBQZUBPODLPCFG-PIBDHAAFSA-P Marvin 26.1 7 2026-09-18 -CPD0-1483 SMILE CC(=O)C(=N)CCCCCC([O-])=O C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1483 InChI InChI=1S/C9H15NO3/c1-7(11)8(10)5-3-2-4-6-9(12)13/h10H,2-6H2,1H3,(H,12,13)/p-1 C9H14NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1483 InChIKey SPEOMSNDOPIARV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1484 SMILE C[S+](CCC(O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H22N5O6S 1 Marvin 26.1 7 2026-09-18 -CPD0-1484 InChI InChI=1S/C15H21N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-8,10-11,14,21-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 C15H22N5O6S 1 Marvin 26.1 7 2026-09-18 -CPD0-1484 InChIKey GELKSNHUZCIFIM-YDBXVIPQSA-O Marvin 26.1 7 2026-09-18 -CPD0-1485 SMILE CC(=O)C(=O)CCCCCC([O-])=O C9H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1485 InChI InChI=1S/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)/p-1 C9H13O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1485 InChIKey LUCODFUPVSYZRC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1486 SMILE OC(CNc1ccccc1C([O-])=O)C(O)C(O)COP([O-])([O-])=O C12H15NO9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1486 InChI InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3 C12H15NO9P -3 Marvin 26.1 7 2026-09-18 -CPD0-1486 InChIKey AULMJMUNCOBRHC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1487 SMILE Nc1ccc(F)cc1C([O-])=O C7H5FNO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1487 InChI InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1 C7H5FNO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1487 InChIKey FPQMGQZTBWIHDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1488 SMILE Cc1ccc(N)c(c1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1488 InChI InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1488 InChIKey NBUUUJWWOARGNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1489 SMILE Cc1ccc(C([O-])=O)c(N)c1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1489 InChI InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1489 InChIKey RPGKFFKUTVJVPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1490 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1490 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1490 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1491 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-18 -CPD0-1491 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-18 -CPD0-1491 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1492 SMILE NC(=O)c1ncn(n1)C1OC(COP([O-])([O-])=O)C(O)C1O C8H11N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1492 InChI InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2 C8H11N4O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-1492 InChIKey SDWIOXKHTFOULX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1493 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=[NH+]C2=C([O-])NC(=[NH2+])C=C12 C11H14N4O8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1493 InChI InChI=1S/C11H15N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H3,12,14,18)(H2,19,20,21)/p-1/t5-,8-,9-,11-/m1/s1 C11H14N4O8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1493 InChIKey SMOXFGDCBYPWTB-MGUDNFKCSA-M Marvin 26.1 7 2026-09-18 -CPD0-1496 SMILE O=[As][O-]~[Na+] AsNaO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1498 SMILE NNC(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1498 InChI InChI=1S/C7H15N3O4/c8-4(6(11)12)2-1-3-5(10-9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/p-1 C7H14N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1498 InChIKey JYSXYTKSKLJMIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1499 SMILE [NH3+]C(CCCC(NO)C([O-])=O)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9IN2O8P -3 Marvin 26.1 7 2026-09-18 -CPD0-1508 InChIKey WXFYBFRZROJDLL-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -CPD0-1512 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1512 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1512 InChIKey NELQYZRSPDCGRQ-DBRKOABJSA-M Marvin 26.1 7 2026-09-18 -CPD0-1520 SMILE C[C@@H](O[C@@H]1[C@@H]([NH3+])C(O)O[C@H](CO)[C@H]1O)C([O-])=O C9H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD0-1520 InChI InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 C9H17NO7 0 Marvin 26.1 7 2026-09-18 -CPD0-1520 InChIKey MSFSPUZXLOGKHJ-PGYHGBPZSA-N Marvin 26.1 7 2026-09-18 -CPD0-1524 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)CC1)C([O-])=O C9H10O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1524 InChI InChI=1S/C9H12O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1-5H2,(H,11,12)(H,13,14)/p-2 C9H10O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1524 InChIKey HAMRDPXCYXXHDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1525 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)C=C1)C([O-])=O C9H8O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1525 InChI InChI=1S/C9H10O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1,3H,2,4-5H2,(H,11,12)(H,13,14)/p-2 C9H8O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1525 InChIKey CASDQHBWCWAVHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1530 SMILE [NH3+][C@@H](CC[C@@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1530 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1530 InChIKey ZQKLVBKCIIPVLC-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 -CPD0-1532 SMILE [NH3+][C@@H](CC[C@H](F)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1532 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1532 InChIKey ZQKLVBKCIIPVLC-VAYJURFESA-N Marvin 26.1 7 2026-09-18 -CPD0-1533 SMILE [NH3+][C@@H](CC[C@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1533 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5-/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1533 InChIKey ZQKLVBKCIIPVLC-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 -CPD0-1535 SMILE [NH3+][C@@H](CCC(O)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1535 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5-/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1535 InChIKey JHMRHRMTDUWTBU-DSDZBIDZSA-N Marvin 26.1 7 2026-09-18 -CPD0-1536 SMILE [NH3+][C@@H](CC[C@H](O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1536 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1536 InChIKey JHMRHRMTDUWTBU-VAYJURFESA-N Marvin 26.1 7 2026-09-18 -CPD0-1537 SMILE [NH3+][C@@H](CCC[C@]1(C[NH2+]1)C([O-])=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1537 InChI InChI=1S/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8-/m0/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1537 InChIKey PZLRXNWCQLUSBF-XNCJUZBTSA-N Marvin 26.1 7 2026-09-18 -CPD0-1540 SMILE NS(=O)(=O)CC([NH3+])C([O-])=O C3H8N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1540 InChI InChI=1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9) C3H8N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1540 InChIKey WDOCIKSRUBWQFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1541 SMILE [NH3+]C(CC(=O)C=[N+]=N)C([O-])=O C5H8N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1541 InChI InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4,7H,1,6H2/p+1 C5H8N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1541 InChIKey DJBUTWZIMBKSOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1544 SMILE Cc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1544 InChI InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1544 InChIKey KBOZNJNHBBROHM-JTQLQIEISA-N Marvin 26.1 7 2026-09-18 -CPD0-1545 SMILE CC(O)C1C2SC(C[NH3+])=C(N2C1=O)C([O-])=O C9H12N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1545 InChI InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15) C9H12N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1545 InChIKey RXCNILVLOHRALM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1546 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])CCc3ccc(O)c(I)c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C25H23IN3O6S -3 Marvin 26.1 7 2026-09-18 -CPD0-1546 InChI InChI=1S/C25H26IN3O6S/c1-25(2)20(24(34)35)29-22(33)19(23(29)36-25)28-21(32)18(14-6-4-3-5-7-14)27-17(31)11-9-13-8-10-16(30)15(26)12-13/h3-8,10,12,18-20,23,30H,9,11H2,1-2H3,(H,27,31)(H,28,32)(H,34,35)/p-3/t18-,19-,20+,23-/m1/s1 C25H23IN3O6S -3 Marvin 26.1 7 2026-09-18 -CPD0-1546 InChIKey HCASKMUQEBNHRJ-ISHFTEKXSA-K Marvin 26.1 7 2026-09-18 -CPD0-1551 SMILE OCC(O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1551 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C3H6O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1551 InChIKey MNQZXJOMYWMBOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1552 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1552 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-1552 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-18 -CPD0-1554 SMILE CCCC=C(OP([O-])([O-])=O)C([O-])=O C6H8O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1554 InChI InChI=1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3 C6H8O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1554 InChIKey LBHRVXNJFHUZKK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1555 SMILE C\C=C(/OP([O-])([O-])=O)C([O-])=O C4H4O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1555 InChI InChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/p-3/b3-2- C4H4O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1555 InChIKey FGYIHYXZLMDROB-IHWYPQMZSA-K Marvin 26.1 7 2026-09-18 -CPD0-1557 SMILE [NH3+]C(CC1C=CCC=C1)C([O-])=O C9H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1557 InChI InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2-5,7-8H,1,6,10H2,(H,11,12) C9H13NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1557 InChIKey IZKPUUZAGQLNCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1558 SMILE [NH3+]C(Cc1cccs1)C([O-])=O C7H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1558 InChI InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) C7H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1558 InChIKey WTOFYLAWDLQMBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1561 SMILE [NH3+]C(C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD0-1561 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -CPD0-1561 InChIKey ZKZBPNGNEQAJSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1562 SMILE [NH3+]C(C[Se][Se]CC([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 -CPD0-1562 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-18 -CPD0-1562 InChIKey JULROCUWKLNBSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1563 SMILE [NH3+][C@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1563 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1563 InChIKey ILRYLPWNYFXEMH-RFZPGFLSSA-N Marvin 26.1 7 2026-09-18 -CPD0-1564 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1564 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1564 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -CPD0-1565 SMILE [NH3+][C@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1565 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1565 InChIKey GHBAYRBVXCRIHT-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD0-1566 SMILE [NH3+][C@H](CSc1ccccc1)C([O-])=O C9H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1566 InChI InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1566 InChIKey XYUBQWNJDIAEES-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1567 SMILE CCCCSC[C@@H]([NH3+])C([O-])=O C7H15NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1567 InChI InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1 C7H15NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1567 InChIKey FFGXHYXBEDRCNM-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-18 -CPD0-1568 SMILE CCCSC[C@@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1568 InChI InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1568 InChIKey WAAGBMYUYFBZIW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD0-1570 SMILE CSC[C@@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1570 InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1570 InChIKey IDIDJDIHTAOVLG-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD0-1571 SMILE [O-]C(=O)C1CSCN1 C4H6NO2S -1 Marvin 26.1 7 2026-09-18 -CPD0-1571 InChI InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1 C4H6NO2S -1 Marvin 26.1 7 2026-09-18 -CPD0-1571 InChIKey DZLNHFMRPBPULJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1572 SMILE [O-]C(=O)C1CCCO1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1572 InChI InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1572 InChIKey UJJLJRQIPMGXEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1574 SMILE OC([NH2+][C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)C=O C22H22N5O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1574 InChI InChI=1S/C22H23N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17,19,24,31H,7-8,10H2,(H5,23,25,26,29,30,32,33,34)/p-1/t17-,19?/m0/s1 C22H22N5O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1574 InChIKey QRMXUDWMTXXTDW-KKFHFHRHSA-M Marvin 26.1 7 2026-09-18 -CPD0-1575 SMILE OC1C(O)C(OC1OP([O-])([O-])=O)N=C([O-])CSCC(=O)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C29H28N6O15PS -5 Marvin 26.1 7 2026-09-18 -CPD0-1575 InChI InChI=1S/C29H33N6O15PS/c30-29-32-17-6-1-13(9-16(17)25(43)34-29)10-35(15-4-2-14(3-5-15)24(42)31-18(27(44)45)7-8-21(38)39)20(37)12-52-11-19(36)33-26-22(40)23(41)28(49-26)50-51(46,47)48/h1-6,9,18,22-23,26,28,40-41H,7-8,10-12H2,(H9,30,31,32,33,34,36,38,39,42,43,44,45,46,47,48)/p-5 C29H28N6O15PS -5 Marvin 26.1 7 2026-09-18 -CPD0-1575 InChIKey DQYGICPSAKSQBO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-18 -CPD0-1576 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(C(=O)CBr)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1576 InChI InChI=1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H6,25,26,27,28,31,32,33,34,35,36)/p-2/t17-/m0/s1 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1576 InChIKey JZKNAGDBABGPFX-KRWDZBQOSA-L Marvin 26.1 7 2026-09-18 -CPD0-1577 SMILE CC(C)(S)C([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1577 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1577 InChIKey VVNCNSJFMMFHPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1578 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD0-1578 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD0-1578 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1581 SMILE COc1cc(CC2=CNC(=[NH2+])NC2=[NH2+])cc(OC)c1OC C14H20N4O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1581 InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+2 C14H20N4O3 2 Marvin 26.1 7 2026-09-18 -CPD0-1581 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1583 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 -CPD0-1583 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-18 -CPD0-1583 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1584 SMILE CCC1=C(OCCCOc2ccccc2C2CCC(CC2)C(C)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C23H33N4O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1584 InChI InChI=1S/C23H31N4O3/c1-3-19-21(22(24)27-23(25)26-19)30-14-6-13-29-20-8-5-4-7-18(20)17-11-9-16(10-12-17)15(2)28/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H3-,24,25,26,27)/q-1/p+2 C23H33N4O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1584 InChIKey DESAGNDBMHYXNI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1585 SMILE CCC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1585 InChI InChI=1S/C16H18F3N4O2/c1-2-11-13(14(20)23-15(21)22-11)25-9-5-8-24-12-7-4-3-6-10(12)16(17,18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H3-,20,21,22,23)/q-1/p+2 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1585 InChIKey ISUUQQQLYZSJFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1586 SMILE CC1=C(OCCCOc2cccc(c2)[N+]([O-])=O)C(=[NH2+])NC(=[NH2+])[N-]1 C14H18N5O4 1 Marvin 26.1 7 2026-09-18 -CPD0-1586 InChI InChI=1S/C14H16N5O4/c1-9-12(13(15)18-14(16)17-9)23-7-3-6-22-11-5-2-4-10(8-11)19(20)21/h2,4-5,8H,3,6-7H2,1H3,(H3-,15,16,17,18)/q-1/p+2 C14H18N5O4 1 Marvin 26.1 7 2026-09-18 -CPD0-1586 InChIKey IMHKFDRHDXIUCC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1587 SMILE CC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1587 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1587 InChIKey YWDYSWKQVIMGNP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1588 SMILE CC1=C(OCCCOc2cccc(c2)C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1588 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-7-3-6-23-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1588 InChIKey KGTADABFXMOQPN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1589 SMILE [Cl-]~[Ca+2]~[Cl-] CaCl2 0 Marvin 26.1 7 2026-09-18 -CPD0-1590 SMILE CCCCc1ccc(cc1)N1C(=[NH2+])NC(=[NH2+])NC1(C)C C15H25N5 2 Marvin 26.1 7 2026-09-18 -CPD0-1590 InChI InChI=1S/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)/p+2 C15H25N5 2 Marvin 26.1 7 2026-09-18 -CPD0-1590 InChIKey PCJOVXVEEYNISX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1591 SMILE COc1ccc(CC2=CNC(=[NH2+])NC2=[NH2+])cc1OCc1ccccc1 C19H22N4O2 2 Marvin 26.1 7 2026-09-18 -CPD0-1591 InChI InChI=1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)/p+2 C19H22N4O2 2 Marvin 26.1 7 2026-09-18 -CPD0-1591 InChIKey XARRNBRDTOCYPU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1592 SMILE [Cl-]~[Ba+2]~[Cl-] BaCl2 0 Marvin 26.1 7 2026-09-18 -CPD0-1594 SMILE CCC1=C(OCCCOc2ccc(cc2C(F)(F)F)S(N)(=O)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-18 -CPD0-1594 InChI InChI=1S/C16H19F3N5O4S/c1-2-11-13(14(20)24-15(21)23-11)28-7-3-6-27-12-5-4-9(29(22,25)26)8-10(12)16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H5-,20,21,22,23,24,25,26)/q-1/p+2 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-18 -CPD0-1594 InChIKey MGLQKAAKFUZPSB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1596 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C([O-])=O)C[NH2+]2 C15H16N6O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1596 InChI InChI=1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-4,7,9,18H,5-6H2,(H5,16,17,19,20,23,24,25)/t9-/m1/s1 C15H16N6O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1596 InChIKey BEIOHVFQKLHQJZ-SECBINFHSA-N Marvin 26.1 7 2026-09-18 -CPD0-1598 SMILE C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD0-1598 InChI InChI=1S/C25H30N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/q-1/p-2/b6-5+,13-8+/t16-,18-,22-/m0/s1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-18 -CPD0-1598 InChIKey VUIVUAZKFICHKO-HYMRDQRJSA-L Marvin 26.1 7 2026-09-18 -CPD0-1601 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1601 InChI InChI=1S/C8H13N3O12P2/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(22-7)2-21-25(19,20)23-24(16,17)18/h1,3,5-7,13-14H,2H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-1601 InChIKey KVJXZDYOBONHQV-SHUUEZRQSA-J Marvin 26.1 7 2026-09-18 -CPD0-1604 SMILE CCOC(=O)C(O)C#C C6H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1604 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)9-4-2/h1,5,7H,4H2,2H3 C6H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1604 InChIKey GDWLVFKOPXSIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1605 SMILE Cc1ncc(CO)c(C)c1O C8H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1605 InChI InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 C8H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1605 InChIKey KKOWAYISKWGDBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1606 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1606 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1606 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-18 -CPD0-1607 SMILE CC(C)SC1OC(COC(C)=O)C(O)C(O)C1O C11H20O6S 0 Marvin 26.1 7 2026-09-18 -CPD0-1607 InChI InChI=1S/C11H20O6S/c1-5(2)18-11-10(15)9(14)8(13)7(17-11)4-16-6(3)12/h5,7-11,13-15H,4H2,1-3H3 C11H20O6S 0 Marvin 26.1 7 2026-09-18 -CPD0-1607 InChIKey FFDHEYRMBJMAPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1608 SMILE [Mn++].[O-]S([O-])(=O)=O MnO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1608 InChI InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 MnO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1608 InChIKey SQQMAOCOWKFBNP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1609 SMILE [O-][n+]1cccc2ccc3cccnc3c12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD0-1609 InChI InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H C12H8N2O 0 Marvin 26.1 7 2026-09-18 -CPD0-1609 InChIKey OFEFUDKSXOZQFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1610 SMILE N#[CH]~[Na+] CHNNa 1 Marvin 26.1 7 2026-09-18 -CPD0-1612 SMILE O[C@@H](C[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1612 InChI InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1 C6H8O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1612 InChIKey WZLURCXZSPTANB-YVZJFKFKSA-L Marvin 26.1 7 2026-09-18 -CPD0-1613 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H7NO7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1613 InChI InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-2/t1-,2-,3+/m0/s1 C5H7NO7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1613 InChIKey DMGBHBFPSRKPBV-XZIMBLGRSA-L Marvin 26.1 7 2026-09-18 -CPD0-1614 SMILE CC([NH3+])(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1614 InChI InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1614 InChIKey CWAYDJFPMMUKOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1615 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1615 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-1615 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1616 SMILE [O-]C(=O)C1[NH2+]C1C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1616 InChI InChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1616 InChIKey IFCCPDAHQDGHMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1617 SMILE OP([O-])(=O)CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO8P -4 Marvin 26.1 7 2026-09-18 -CPD0-1617 InChI InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-4/t3-/m0/s1 C6H6NO8P -4 Marvin 26.1 7 2026-09-18 -CPD0-1617 InChIKey ZZKNRXZVGOYGJT-VKHMYHEASA-J Marvin 26.1 7 2026-09-18 -CPD0-1618 SMILE CC[C@H]1O[C@]2(C)C(OC(C)=O)[C@@]1(C)O[C@@H](\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@@H]2O C25H32O8 0 Marvin 26.1 7 2026-09-18 -CPD0-1618 InChI InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23?,24-,25-/m0/s1 C25H32O8 0 Marvin 26.1 7 2026-09-18 -CPD0-1618 InChIKey QXCOFYWOWZJFEA-UBIXZPEVSA-N Marvin 26.1 7 2026-09-18 -CPD0-1620 SMILE CCC(C)(N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])C(C)(C)N=C([O-])CN=C([O-])CCN=C([O-])[C@H](CC(C)C)N=C([O-])C(C)(C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])[C@@H]1CCCCN1C(C)=O)C([O-])=N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2 C82H128N18O16 -12 Marvin 26.1 7 2026-09-18 -CPD0-1620 InChI InChI=1S/C82H140N18O16/c1-23-82(22,73(114)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97)93-65(106)56(46-51(6)7)87-63(104)52(8)85-69(110)76(10,11)90-67(108)58-33-26-29-43-100(58)75(116)81(20,21)95-71(112)78(14,15)89-61(103)47-84-60(102)36-37-83-64(105)55(45-50(4)5)88-70(111)77(12,13)94-72(113)79(16,17)91-68(109)59-34-25-28-42-99(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-12/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1 C82H128N18O16 -12 Marvin 26.1 7 2026-09-18 -CPD0-1620 InChIKey HAOHIZZZBGXUNW-TYMATEDWSA-B Marvin 26.1 7 2026-09-18 -CPD0-1624 SMILE [F-].[F-].[F-].[F-].[Al+3] AlF4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1624 InChI InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 AlF4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1624 InChIKey UYOMQIYKOOHAMK-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD0-1625 SMILE CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C C16H18N3S 1 Marvin 26.1 7 2026-09-18 -CPD0-1625 InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 C16H18N3S 1 Marvin 26.1 7 2026-09-18 -CPD0-1625 InChIKey RBTBFTRPCNLSDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1626 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1626 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1626 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1627 SMILE [NH3+][C@@H](CCC(=O)C=[N+]=N)C([O-])=O C6H10N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1627 InChI InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5,8H,1-2,7H2/p+1/t5-/m0/s1 C6H10N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1627 InChIKey LHGVYNDAWRBWGL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -CPD0-1629 SMILE C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C C56H92O29 0 Marvin 26.1 7 2026-09-18 -CPD0-1629 InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 C56H92O29 0 Marvin 26.1 7 2026-09-18 -CPD0-1629 InChIKey UVYVLBIGDKGWPX-XJVHMSFUSA-N Marvin 26.1 7 2026-09-18 -CPD0-1630 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C15H18N5O14P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1631 SMILE Nc1[nH+]cnc2n(cnc12)C1O\C(=C\C([NH3+])CCC([NH3+])C([O-])=O)C(O)C1O C15H23N7O5 2 Marvin 26.1 7 2026-09-18 -CPD0-1631 InChI InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/p+2/b8-3+ C15H23N7O5 2 Marvin 26.1 7 2026-09-18 -CPD0-1631 InChIKey YNKCTZQHSHSLNN-FPYGCLRLSA-P Marvin 26.1 7 2026-09-18 -CPD0-1633 SMILE [O-]c1cccc2ccc[n+]([O-])c12 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1633 InChI InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1633 InChIKey FJKUOCCQEBLPNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1634 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1634 InChI InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-3/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1634 InChIKey CYYJCOXYBYJLIK-MCDZGGTQSA-K Marvin 26.1 7 2026-09-18 -CPD0-1635 SMILE Nc1ncnc2c([nH]nc12)C1OC(COP([O-])([O-])=O)C(O)C1O C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-1635 InChI InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/p-2 C10H12N5O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-1635 InChIKey PBAHXXBYQACZMA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1636 SMILE NC(C([O-])=O)C(F)(F)F C3H3F3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1636 InChI InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p-1 C3H3F3NO2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1636 InChIKey HMJQKIDUCWWIBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1641 SMILE CCCC(N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1641 InChI InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1 C7H12NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-1641 InChIKey BSYFPUSAWVWWDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1642 SMILE [O-]C(=O)c1cc(SC#N)ccc1[N+]([O-])=O C8H3N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-1642 InChI InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1 C8H3N2O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-1642 InChIKey NQUNIMFHIWQQGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1643 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD0-1643 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD0-1643 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-18 -CPD0-1646 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1646 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-1646 InChIKey YMJBYRVFGYXULK-VFUOTHLCSA-M Marvin 26.1 7 2026-09-18 -CPD0-1647 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO6 0 Marvin 26.1 7 2026-09-18 -CPD0-1647 InChI InChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1 C8H15NO6 0 Marvin 26.1 7 2026-09-18 -CPD0-1647 InChIKey JOMLPRUJCYAJKS-XUUWZHRGSA-N Marvin 26.1 7 2026-09-18 -CPD0-1650 SMILE [NH3+]C(CP([O-])(=O)CP(O)([O-])=O)C([O-])=O C4H9NO7P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1650 InChI InChI=1S/C4H11NO7P2/c5-3(4(6)7)1-13(8,9)2-14(10,11)12/h3H,1-2,5H2,(H,6,7)(H,8,9)(H2,10,11,12)/p-2 C4H9NO7P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1650 InChIKey UXBKWDOSNBQQLQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1651 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-18 -CPD0-1651 InChI InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-18 -CPD0-1651 InChIKey SVSKFMJQWMZCRD-MCDZGGTQSA-L Marvin 26.1 7 2026-09-18 -CPD0-1652 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-18 -CPD0-1652 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-18 -CPD0-1652 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1653 SMILE Cn1cnc2c(nnc2c1N)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O C11H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1653 InChI InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m0/s1 C11H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1653 InChIKey MZVZLZFBHQNYSK-FUNCZZAOSA-N Marvin 26.1 7 2026-09-18 -CPD0-1655 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=N C6H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1655 InChI InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H12NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1655 InChIKey JCZPMGDSEAFWDY-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 -CPD0-1656 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=N C6H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1656 InChI InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H10NO6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1656 InChIKey VOIFKEWOFUNPBN-QIUUJYRFSA-M Marvin 26.1 7 2026-09-18 -CPD0-1659 SMILE NC(=[NH2+])NCCCC([NH3+])C=C=C C8H18N4 2 Marvin 26.1 7 2026-09-18 -CPD0-1659 InChI InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)/p+2 C8H18N4 2 Marvin 26.1 7 2026-09-18 -CPD0-1659 InChIKey JCEZJHOHMHDSJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1660 SMILE NC(=[NH2+])NCCCC([NH3+])C#C C7H16N4 2 Marvin 26.1 7 2026-09-18 -CPD0-1660 InChI InChI=1S/C7H14N4/c1-2-6(8)4-3-5-11-7(9)10/h1,6H,3-5,8H2,(H4,9,10,11)/p+2 C7H16N4 2 Marvin 26.1 7 2026-09-18 -CPD0-1660 InChIKey VPTPVJMIJOZPON-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1661 SMILE NC(=[NH2+])NCCCC([NH3+])CF C6H17FN4 2 Marvin 26.1 7 2026-09-18 -CPD0-1661 InChI InChI=1S/C6H15FN4/c7-4-5(8)2-1-3-11-6(9)10/h5H,1-4,8H2,(H4,9,10,11)/p+2 C6H17FN4 2 Marvin 26.1 7 2026-09-18 -CPD0-1661 InChIKey SUJCPTTWZVYXRT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-1662 SMILE NC(=[NH2+])NCCCC([NH3+])(CF)C([O-])=O C7H16FN4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1662 InChI InChI=1S/C7H15FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-4,11H2,(H,13,14)(H4,9,10,12)/p+1 C7H16FN4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1662 InChIKey ZAJPVQSJWGQONE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1663 SMILE NC(=[NH2+])NCCCC(N)(C(F)F)C([O-])=O C7H14F2N4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1663 InChI InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13) C7H14F2N4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1663 InChIKey YEORLXJBCPPSOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1664 SMILE NC(=[NH2+])NC\C=C\C([NH3+])(CF)C([O-])=O C7H14FN4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1664 InChI InChI=1S/C7H13FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-2H,3-4,11H2,(H,13,14)(H4,9,10,12)/p+1/b2-1+/t7-/m1/s1 C7H14FN4O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1664 InChIKey UDWPEHOXJIIOEY-QOHHWTFISA-O Marvin 26.1 7 2026-09-18 -CPD0-1665 SMILE C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1665 InChI InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1665 InChIKey VUWMDLRKEQUSPZ-XUUWZHRGSA-N Marvin 26.1 7 2026-09-18 -CPD0-1666 SMILE COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1666 InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1666 InChIKey HOVAGTYPODGVJG-WLDMJGECSA-N Marvin 26.1 7 2026-09-18 -CPD0-1667 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1667 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1667 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-18 -CPD0-1668 SMILE OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1668 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1668 InChIKey NEZJDVYDSZTRFS-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 -CPD0-1669 SMILE CO[C@@H]1O[C@H](CO)C(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C13H24O11 0 Marvin 26.1 7 2026-09-18 -CPD0-1669 InChI InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11?,12-,13?/m1/s1 C13H24O11 0 Marvin 26.1 7 2026-09-18 -CPD0-1669 InChIKey FHNIYFZSHCGBPP-BCSARIKRSA-N Marvin 26.1 7 2026-09-18 -CPD0-1673 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSCC([O-])=O C23H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-1673 InChI InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-1673 InChIKey OBUOSIHPWVNVJN-GRFIIANRSA-H Marvin 26.1 7 2026-09-18 -CPD0-1675 SMILE CCCC(=O)OCC[N+](C)(C)C C9H20NO2 1 Marvin 26.1 7 2026-09-18 -CPD0-1675 InChI InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1 C9H20NO2 1 Marvin 26.1 7 2026-09-18 -CPD0-1675 InChIKey YRIBGSCJIMXMPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1676 SMILE O.C[N+](C)(C)C C4H14NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1676 InChI InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1; C4H14NO 1 Marvin 26.1 7 2026-09-18 -CPD0-1676 InChIKey WGTYBPLFGIVFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1678 SMILE CC(C)(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD0-1678 InChI InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -CPD0-1678 InChIKey FJJYHTVHBVXEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1681 SMILE [O-]C(=O)C(=C)O[C@H]1CCC=CC(=C1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1681 InChI InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-2-4-8(6-9)11(14)15/h2,4,6,9H,1,3,5H2,(H,12,13)(H,14,15)/p-2/t9-/m0/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1681 InChIKey VJFDVDXXJRSPLZ-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -CPD0-1682 SMILE C1COCCO1 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1682 InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1682 InChIKey RYHBNJHYFVUHQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1683 SMILE CCC(OP([O-])([O-])=O)C([O-])=O C4H6O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1683 InChI InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/p-3 C4H6O6P -3 Marvin 26.1 7 2026-09-18 -CPD0-1683 InChIKey OETAGSCBSKODFW-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1684 SMILE CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC C14H38N4 4 Marvin 26.1 7 2026-09-18 -CPD0-1684 InChI InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3/p+4 C14H38N4 4 Marvin 26.1 7 2026-09-18 -CPD0-1684 InChIKey PGMIWVSHZMWSSI-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -CPD0-1685 SMILE CCC(O)=NCCC[NH2+]CCCCN=C([O-])CC C13H27N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1685 InChI InChI=1S/C13H27N3O2/c1-3-12(17)15-10-6-5-8-14-9-7-11-16-13(18)4-2/h14H,3-11H2,1-2H3,(H,15,17)(H,16,18) C13H27N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1685 InChIKey LOGGQZPSIXJUSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1686 SMILE CO[C@@H](\C=C\C=C\C(\C)=C\C)[C@@H](C)[C@@H](OC)[C@@H](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1 C30H42O7 0 Marvin 26.1 7 2026-09-18 -CPD0-1686 InChI InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,21+,22-,29-/m0/s1 C30H42O7 0 Marvin 26.1 7 2026-09-18 -CPD0-1686 InChIKey UZHDGDDPOPDJGM-CVOZLMQJSA-N Marvin 26.1 7 2026-09-18 -CPD0-1689 SMILE CCCCCCCCCCCC1=C(C)C(=O)c2ccccc2C1=O C22H30O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1689 InChI InChI=1S/C22H30O2/c1-3-4-5-6-7-8-9-10-11-14-18-17(2)21(23)19-15-12-13-16-20(19)22(18)24/h12-13,15-16H,3-11,14H2,1-2H3 C22H30O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1689 InChIKey ANINJZDEPNDTPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1690 SMILE NC(=[NH2+])CCCC[C@H]([NH3+])C([O-])=O C7H16N3O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1690 InChI InChI=1S/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/m0/s1 C7H16N3O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1690 InChIKey SILQDLDAWPQMEL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -CPD0-1691 SMILE NC(=[NH2+])OCCC[C@H]([NH3+])C([O-])=O C6H14N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1691 InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-12-6(8)9/h4H,1-3,7H2,(H3,8,9)(H,10,11)/p+1/t4-/m0/s1 C6H14N3O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1691 InChIKey WJGYUTHBDPPYCA-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -CPD0-1692 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1692 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1692 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1693 SMILE [Cl-].[Cl-].[Cl-].[Fe+3] Cl3Fe 0 Marvin 26.1 7 2026-09-18 -CPD0-1693 InChI InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3 Cl3Fe 0 Marvin 26.1 7 2026-09-18 -CPD0-1693 InChIKey RBTARNINKXHZNM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1694 SMILE [Cl-].[Cl-].[Fe++] Cl2Fe 0 Marvin 26.1 7 2026-09-18 -CPD0-1694 InChI InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2 Cl2Fe 0 Marvin 26.1 7 2026-09-18 -CPD0-1694 InChIKey NMCUIPGRVMDVDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1696 SMILE [Ni++].[O-]S([O-])(=O)=O NiO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1696 InChI InChI=1S/Ni.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 NiO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1696 InChIKey LGQLOGILCSXPEA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1699 SMILE OC1=NC(=[NH2+])[N-]C2=C1NC(C[NH2+]2)C([O-])=O C7H9N5O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1699 InChI InChI=1S/C7H9N5O3/c8-7-11-4-3(5(13)12-7)10-2(1-9-4)6(14)15/h2,10H,1H2,(H5,8,9,11,12,13,14,15) C7H9N5O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1699 InChIKey HMKIPXDLHRVIJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1700 SMILE [NH3+]C\C=C\CC([NH3+])C([O-])=O C6H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1700 InChI InChI=1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/b2-1+ C6H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1700 InChIKey XDEFUBWPXAOAME-OWOJBTEDSA-O Marvin 26.1 7 2026-09-18 -CPD0-1701 SMILE [NH3+]CCOCC([NH3+])C([O-])=O C5H13N2O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1701 InChI InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 C5H13N2O3 1 Marvin 26.1 7 2026-09-18 -CPD0-1701 InChIKey SLTGLTLBIVDQKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1708 SMILE CCCc1nc2ccc(Cl)nc2n1-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1Cc1nn[n-]n1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1708 InChI InChI=1S/C29H23ClN7/c1-2-5-28-31-25-16-17-26(30)32-29(25)37(28)23-14-12-20(13-15-23)19-8-10-21(11-9-19)24-7-4-3-6-22(24)18-27-33-35-36-34-27/h3-4,6-17H,2,5,18H2,1H3/q-1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-18 -CPD0-1708 InChIKey ROHWTLZSOZBQNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1711 SMILE [Cl-].[Hg+].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1711 InChI InChI=1S/C9H12N3O5.ClH.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);1H;/q;;+1/p-2/t4-,6-,7-,8-;;/m1../s1 C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1711 InChIKey DEBWUFGKLVMZFT-WFIJOQBCSA-L Marvin 26.1 7 2026-09-18 -CPD0-1712 SMILE [Hg].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1712 InChI InChI=1S/C9H12N3O5.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);/p-1/t4-,6-,7-,8-;/m1./s1 C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1712 InChIKey BMMMCRUMSPAKKR-IAIGYFSYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1715 SMILE Cc1cnc2NC(=[NH2+])N=C(O)c2n1 C7H8N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-1715 InChI InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h2H,1H3,(H3,8,9,11,12,13)/p+1 C7H8N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-1715 InChIKey UDOGNMDURIJYQC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1716 SMILE CC1(C)NC2=C(N=C1CO)C([O-])=NC(=[NH2+])N2 C9H13N5O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1716 InChI InChI=1S/C9H13N5O2/c1-9(2)4(3-15)11-5-6(14-9)12-8(10)13-7(5)16/h15H,3H2,1-2H3,(H4,10,12,13,14,16) C9H13N5O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1716 InChIKey JWNVZJZMJXISNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1717 SMILE NC(=O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H8N6O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1717 InChI InChI=1S/C7H8N6O2/c8-4(14)2-1-10-5-3(11-2)6(15)13-7(9)12-5/h1H2,(H2,8,14)(H4,9,10,12,13,15) C7H8N6O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1717 InChIKey DLTHRVDCJOFAHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C20H38O5/c1-3-5-7-9-11-13-19(22)24-17-18(15-16-21)25-20(23)14-12-10-8-6-4-2/h18,21H,3-17H2,1-2H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1760 InChIKey CXBRRYLSQKWDHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1761 SMILE CCCCCCCC(=O)OCC(CCCCO)OC(=O)CCCCCCC C22H42O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1761 InChI InChI=1S/C22H42O5/c1-3-5-7-9-11-16-21(24)26-19-20(15-13-14-18-23)27-22(25)17-12-10-8-6-4-2/h20,23H,3-19H2,1-2H3 C22H42O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1761 InChIKey OIZUFAJVECZZKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1762 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)O C20H38O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1762 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-19(22)24-16-18(17(3)21)25-20(23)15-13-11-9-7-5-2/h17-18,21H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1762 InChIKey XZRNOEJHMMUVPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1763 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C(C)(C)O C21H40O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1763 InChI InChI=1S/C21H40O5/c1-5-7-9-11-13-15-19(22)25-17-18(21(3,4)24)26-20(23)16-14-12-10-8-6-2/h18,24H,5-17H2,1-4H3 C21H40O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1763 InChIKey KRHZSXCZZKOXLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1807 SMILE CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)C([O-])=N C19H34NO5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1807 InChI InChI=1S/C19H35NO5/c1-3-5-7-9-11-13-17(21)24-15-16(19(20)23)25-18(22)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3,(H2,20,23)/p-1 C19H34NO5 -1 Marvin 26.1 7 2026-09-18 -CPD0-1807 InChIKey SQCGUQKRQFIHJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1808 SMILE CCCCCCCC([O-])=NCC(CO)OC(=O)CCCCCCC C19H36NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1808 InChI InChI=1S/C19H37NO4/c1-3-5-7-9-11-13-18(22)20-15-17(16-21)24-19(23)14-12-10-8-6-4-2/h17,21H,3-16H2,1-2H3,(H,20,22)/p-1 C19H36NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-1808 InChIKey KGDBSAYTYOBZHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1809 SMILE CCCCCCCCSCC(CO)SCCCCCCCC C19H40OS2 0 Marvin 26.1 7 2026-09-18 -CPD0-1809 InChI InChI=1S/C19H40OS2/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 C19H40OS2 0 Marvin 26.1 7 2026-09-18 -CPD0-1809 InChIKey QFABSLRCNMGQBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-181 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cncc1NC([O-])=O C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-181 InChI InChI=1S/C9H14N3O9P/c13-6-4(2-20-22(17,18)19)21-8(7(6)14)12-3-10-1-5(12)11-9(15)16/h1,3-4,6-8,11,13-14H,2H2,(H,15,16)(H2,17,18,19)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-181 InChIKey JHLXDWGVSYMXPL-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -CPD0-1810 SMILE CCCCCCCCOCC(CO)OCCCCCCCC C19H40O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1810 InChI InChI=1S/C19H40O3/c1-3-5-7-9-11-13-15-21-18-19(17-20)22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3 C19H40O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1810 InChIKey QWHKYVBQPAUEPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1811 SMILE CCCCCCCCCCCCCCCC(=O)OCCO C18H36O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1811 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3 C18H36O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1811 InChIKey BXCRLBBIZJSWNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1812 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1812 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1812 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-18 -CPD0-1815 SMILE CCCCCCCC(=O)OCC(O)OC(=O)CCCCCCC C18H34O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1815 InChI InChI=1S/C18H34O5/c1-3-5-7-9-11-13-16(19)22-15-18(21)23-17(20)14-12-10-8-6-4-2/h18,21H,3-15H2,1-2H3 C18H34O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1815 InChIKey LMTGVXSPSZPIKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1816 SMILE CCCCCCCCC(=O)OC(C)C(O)OC(=O)CCCCCCC C20H38O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1816 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-15-18(21)24-17(3)20(23)25-19(22)16-13-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1816 InChIKey SRFVRYYBZCVQMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1882 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1882 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H23MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1882 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-18 -CPD0-1883 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N7O9S -1 Marvin 26.1 7 2026-09-18 -CPD0-1883 InChI InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H4,17,18,19,21,23,24,27)/p-1/t6-,7+,10+,11+,15+/m0/s1 C15H20N7O9S -1 Marvin 26.1 7 2026-09-18 -CPD0-1883 InChIKey ZDPWSHFIPNEQJK-WERHYGNASA-M Marvin 26.1 7 2026-09-18 -CPD0-1884 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C16H22N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-1884 InChI InChI=1S/C16H23N6O9P/c17-7(1-2-10(24)25)8(23)4-32(28,29)30-3-9-12(26)13(27)16(31-9)22-6-21-11-14(18)19-5-20-15(11)22/h5-7,9,12-13,16,26-27H,1-4,17H2,(H,24,25)(H,28,29)(H2,18,19,20)/p-1/t7-,9+,12+,13+,16+/m0/s1 C16H22N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-1884 InChIKey XONBYASEUCHRHI-SWHQBSNRSA-M Marvin 26.1 7 2026-09-18 -CPD0-1885 SMILE OCCSSCCO C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1885 InChI InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -CPD0-1885 InChIKey KYNFOMQIXZUKRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1888 SMILE CC(=O)N[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C([*])=O C14H23N2O11S 0 Marvin 26.1 7 2026-09-18 -CPD0-1889 SMILE CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1889 InChI InChI=1S/C18H31N6O15P3/c1-4-20-16(27)13(26)18(2,3)6-36-42(33,34)39-41(31,32)35-5-9-12(38-40(28,29)30)11(25)17(37-9)24-8-23-10-14(19)21-7-22-15(10)24/h7-9,11-13,17,25-26H,4-6H2,1-3H3,(H,20,27)(H,31,32)(H,33,34)(H2,19,21,22)(H2,28,29,30)/p-4/t9-,11-,12-,13+,17-/m1/s1 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1889 InChIKey DSYZMEXSGCGBHR-DDYRZRJDSA-J Marvin 26.1 7 2026-09-18 -CPD0-1891 SMILE CC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1891 InChI InChI=1S/C10H17N3O5/c1-6(9(16)12-4-5-14)13-8(15)3-2-7(11)10(17)18/h5-7H,2-4,11H2,1H3,(H,12,16)(H,13,15)(H,17,18)/p-2 C10H15N3O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1891 InChIKey WHCOESQZMYXDSU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1898 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1898 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1898 InChIKey DRDCJEIZVLVWNC-ABVWGUQPSA-K Marvin 26.1 7 2026-09-18 -CPD0-1899 SMILE CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1899 InChI InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/p-2/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-1899 InChIKey CIWXCGUGRDQCHH-RBEMOOQDSA-L Marvin 26.1 7 2026-09-18 -CPD0-1900 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1900 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1900 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1901 SMILE [NH3+]C(Cc1ccccc1F)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1901 InChI InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1901 InChIKey NYCRCTMDYITATC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1902 SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1902 InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1902 InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1905 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1905 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-1905 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-18 -CPD0-1906 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C14H21N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1906 InChI InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/p-2/b5-4+/t9-,10-/m0/s1 C14H21N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1906 InChIKey WMRULULWXGOKDR-AWAZDUCLSA-L Marvin 26.1 7 2026-09-18 -CPD0-1907 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C14H23N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1907 InChI InChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/p-1/b6-5+/t9-,10-/m0/s1 C14H23N4O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-1907 InChIKey SDVKJLYNAOLHBS-QEBMPYFUSA-M Marvin 26.1 7 2026-09-18 -CPD0-1908 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCSC)C([O-])=O C13H19N3O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1908 InChI InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b4-3+/t8-,9-/m0/s1 C13H19N3O6S -2 Marvin 26.1 7 2026-09-18 -CPD0-1908 InChIKey HJYAHPUOQVTGHV-FBFNWGNUSA-L Marvin 26.1 7 2026-09-18 -CPD0-1909 SMILE CCC[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/[O-])\C=C\C(=O)OC)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1909 InChI InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b6-5+/t8-,9-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1909 InChIKey VPAYKVCGIALSKL-MUNZNRDXSA-L Marvin 26.1 7 2026-09-18 -CPD0-1910 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C17H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1910 InChI InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/p-2/b8-7+/t12-,13-/m0/s1 C17H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1910 InChIKey ZDSAILYUAITBJS-FVWNJDPFSA-L Marvin 26.1 7 2026-09-18 -CPD0-1911 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1911 InChI InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b5-4+/t8-,11-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-1911 InChIKey JRYYPGRGZBRRME-DLUMPMLVSA-L Marvin 26.1 7 2026-09-18 -CPD0-1913 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C17H19N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1913 InChI InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/p-2/b7-6+/t12-,13-/m0/s1 C17H19N3O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-1913 InChIKey GHFSCLVMNYRWQP-XKZLPGLHSA-L Marvin 26.1 7 2026-09-18 -CPD0-1914 SMILE CN(CC([O-])=O)C(=O)C[NH3+] C5H10N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1914 InChI InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10) C5H10N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-1914 InChIKey VYAMLSCELQQRAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1915 SMILE CC(ON=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C9H19N3O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1915 InChI InChI=1S/C9H19N3O4/c1-6(9(14)15)16-12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 C9H19N3O4 0 Marvin 26.1 7 2026-09-18 -CPD0-1915 InChIKey RLXDBNLUPYXJDI-MLWJPKLSSA-N Marvin 26.1 7 2026-09-18 -CPD0-1916 SMILE CC([NH3+])C([O-])=NC(Sc1ccccc1)C([O-])=O C11H13N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1916 InChI InChI=1S/C11H14N2O3S/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/p-1 C11H13N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1916 InChIKey LKRSOYOILMFPEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1918 SMILE O.O.O.[SbH3++].[SbH3++].O[As](O)[O-] AsH6O6Sb2 3 Marvin 26.1 7 2026-09-18 -CPD0-1918 InChI InChI=1S/AsH2O3.3H2O.2Sb.6H/c2-1(3)4;;;;;;;;;;;/h2-3H;3*1H2;;;;;;;;/q-1;;;;2*+2;;;;;; AsH6O6Sb2 3 Marvin 26.1 7 2026-09-18 -CPD0-1918 InChIKey FPKZPUQQBSVUTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1919 SMILE O.O.O.O.O.O.[SbH4+].[SbH4+].[SbH4+] H6O6Sb3 3 Marvin 26.1 7 2026-09-18 -CPD0-1919 InChI InChI=1S/6H2O.3Sb.6H/h6*1H2;;;;;;;;;/q;;;;;;3*+1;;;;;; H6O6Sb3 3 Marvin 26.1 7 2026-09-18 -CPD0-1919 InChIKey MJNQMKWZINHYPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1920 SMILE O.[Sb+3].O[As](O)O[As](O)[O-] As2H5O6Sb 2 Marvin 26.1 7 2026-09-18 -CPD0-1920 InChI InChI=1S/As2H3O5.H2O.Sb/c3-1(4)7-2(5)6;;/h3-5H;1H2;/q-1;;+3 As2H5O6Sb 2 Marvin 26.1 7 2026-09-18 -CPD0-1920 InChIKey BMRQBJWBISIOCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1921 SMILE CCC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C12H18N3O10P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1922 SMILE CCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O9P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1923 SMILE NC1=[N+](CCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H16N3O11P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1924 SMILE NC1=[N+](CCCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C12H18N3O11P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1925 SMILE OCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1926 SMILE OCCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O10P2 -1 Marvin 26.1 7 2026-09-18 -CPD0-1927 SMILE c1cn2cnc3[nH]cnc3c2n1 C7H5N5 0 Marvin 26.1 7 2026-09-18 -CPD0-1927 InChI InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10) C7H5N5 0 Marvin 26.1 7 2026-09-18 -CPD0-1927 InChIKey OGVOXGPIHFKUGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1928 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-18 -CPD0-1928 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-18 -CPD0-1928 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1929 SMILE CCN1C(N)=CC=NC1=O C6H9N3O 0 Marvin 26.1 7 2026-09-18 -CPD0-1929 InChI InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3 C6H9N3O 0 Marvin 26.1 7 2026-09-18 -CPD0-1929 InChIKey BOJJYWPYGHMXDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1930 SMILE CN1C([O-])=[NH+]C=C(C)C1=O C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1930 InChI InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-1930 InChIKey IIDONYMEGWHGRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1931 SMILE Oc1nccc2nccn12 C6H5N3O 0 Marvin 26.1 7 2026-09-18 -CPD0-1931 InChI InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10) C6H5N3O 0 Marvin 26.1 7 2026-09-18 -CPD0-1931 InChIKey GICKXGZWALFYHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1932 SMILE CN1C(=N)Nc2[nH]cnc2C1=O C6H7N5O 0 Marvin 26.1 7 2026-09-18 -CPD0-1932 InChI InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) C6H7N5O 0 Marvin 26.1 7 2026-09-18 -CPD0-1932 InChIKey RFLVMTUMFYRZCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1936 SMILE OC[C@H]1OC(O)[C@H](O)C[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1936 InChI InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD0-1936 InChIKey RJDIFQMDPPUATQ-JMSAOHGTSA-N Marvin 26.1 7 2026-09-18 -CPD0-1937 SMILE CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1937 InChI InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -CPD0-1937 InChIKey RMTFNDVZYPHUEF-XZBKPIIZSA-N Marvin 26.1 7 2026-09-18 -CPD0-1938 SMILE CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1938 InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1 C21H20N3 1 Marvin 26.1 7 2026-09-18 -CPD0-1938 InChIKey QTANTQQOYSUMLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1939 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 -CPD0-1939 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-18 -CPD0-1939 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1940 SMILE CS(=O)(=O)CCC([NH3+])C([O-])=O C5H11NO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1940 InChI InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO4S 0 Marvin 26.1 7 2026-09-18 -CPD0-1940 InChIKey UCUNFLYVYCGDHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1941 SMILE C[NH+](C)CC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1941 InChI InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-18 -CPD0-1941 InChIKey KEZRWUUMKVVUPT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-1942 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1942 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1942 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -CPD0-1944 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1944 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4+/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-1944 InChIKey XAEWTDMGFGHWFK-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 -CPD0-1945 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=O)C([O-])=N C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD0-1945 InChI InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/p-2 C8H13N3O4 -2 Marvin 26.1 7 2026-09-18 -CPD0-1945 InChIKey NKUHWWPUOXOIIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1946 SMILE CSCCC(N=C([O-])C(C)[NH3+])C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1946 InChI InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-1946 InChIKey FSHURBQASBLAPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1947 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1947 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-1947 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-1948 SMILE Cc1ccc(N)cc1.[O-]P([O-])(=O)c1c[nH]c2ccc(Br)c(Cl)c12 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-18 -CPD0-1948 InChI InChI=1S/C8H6BrClNO3P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3/p-2 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-18 -CPD0-1948 InChIKey HHPDZBQWWBSKNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-1950 SMILE CCCC([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1950 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1950 InChIKey SNDPXSYFESPGGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1951 SMILE OCC(O)CS C3H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1951 InChI InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 C3H8O2S 0 Marvin 26.1 7 2026-09-18 -CPD0-1951 InChIKey PJUIMOJAAPLTRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1952 SMILE CC[C@@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1952 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1952 InChIKey QWCKQJZIFLGMSD-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD0-1953 SMILE OCC(O)CCl C3H7ClO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1953 InChI InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 C3H7ClO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1953 InChIKey SSZWWUDQMAHNAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1957 SMILE [O-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O C10H8NO5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1957 InChI InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)/p-1 C10H8NO5S -1 Marvin 26.1 7 2026-09-18 -CPD0-1957 InChIKey GSLVEXPADWBUAC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1958 SMILE [O-]S(=O)(=O)CCCN1CCOCC1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD0-1958 InChI InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1 C7H14NO4S -1 Marvin 26.1 7 2026-09-18 -CPD0-1958 InChIKey DVLFYONBTKHTER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-1959 SMILE CS(=O)CCC([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -CPD0-1959 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO3S 0 Marvin 26.1 7 2026-09-18 -CPD0-1959 InChIKey QEFRNWWLZKMPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1961 SMILE C[N+]1([O-])CCOCC1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1961 InChI InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-1961 InChIKey LFTLOKWAGJYHHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-1963 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-1963 InChI InChI=1S/C40H66N10O25P2/c1-16(32(58)45-18(3)38(63)64)44-35(61)21(8-6-7-12-41)48-36(62)22(9-10-25(42)53)47-33(59)17(2)43-34(60)19(4)71-31-27(46-20(5)52)39(73-23(14-51)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)50-13-11-26(54)49-40(50)65/h11,13,16-19,21-24,27-31,37,39,51,55-57H,6-10,12,14-15,41H2,1-5H3,(H2,42,53)(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,59)(H,48,62)(H,63,64)(H,66,67)(H,68,69)(H,49,54,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1 C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-1963 InChIKey PWWCMVQDKUUTAE-RSDQZFLNSA-D Marvin 26.1 7 2026-09-18 -CPD0-1965 SMILE C[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C16H24N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD0-1965 InChI InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-4/t9-,10-,13+/m1/s1 C16H24N4O6 -4 Marvin 26.1 7 2026-09-18 -CPD0-1965 InChIKey VIHGYLJIMMKSBR-BREBYQMCSA-J Marvin 26.1 7 2026-09-18 -CPD0-1966 SMILE CC(OC(=O)[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)O)N=C(C)[O-])C([O-])=O C16H24N3O7 -3 Marvin 26.1 7 2026-09-18 -CPD0-1966 InChI InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-3/t9-,10?,13+/m1/s1 C16H24N3O7 -3 Marvin 26.1 7 2026-09-18 -CPD0-1966 InChIKey LOEWINUIHJAOMZ-IGQDVTDXSA-K Marvin 26.1 7 2026-09-18 -CPD0-2009 SMILE [Mo+6] Mo 6 Marvin 26.1 7 2026-09-18 -CPD0-2009 InChI InChI=1S/Mo/q+6 Mo 6 Marvin 26.1 7 2026-09-18 -CPD0-2009 InChIKey HCNGUXXTNNIKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2010 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-18 -CPD0-2010 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-18 -CPD0-2010 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2011 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD0-2011 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 -CPD0-2011 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2012 SMILE Cc1cccc[n+]1[O-] C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD0-2012 InChI InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD0-2012 InChIKey CFZKDDTWZYUZKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2013 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CN(O)C2=N C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -CPD0-2013 InChI InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10-11,16-19H,1H2/t4-,6-,7-,10-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-18 -CPD0-2013 InChIKey QHFLZHVITNUFMV-KQYNXXCUSA-N Marvin 26.1 7 2026-09-18 -CPD0-2015 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2015 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2015 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD0-2016 SMILE CC([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2016 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2016 InChIKey KBOJOGQFRVVWBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2017 SMILE CC(O)=NC(CCCNC(N)=[NH2+])C([O-])=O C8H16N4O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2017 InChI InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) C8H16N4O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2017 InChIKey SNEIUMQYRCDYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2018 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 -CPD0-2018 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 -CPD0-2018 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2019 SMILE OC[C@@H](O)C1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-2019 InChI InChI=1S/C8H14O7/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,9-12H,1-2H2,(H,13,14)/p-1/t3-,4-,5+,6-,7?/m1/s1 C8H13O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-2019 InChIKey ANWKOKWAJKGXFO-WLDMJGECSA-M Marvin 26.1 7 2026-09-18 -CPD0-2020 SMILE [O-]P([O-])(=O)OP([O-])(=O)OCC1=CN=C([N-]C1=[NH2+])C(F)(F)F C6H5F3N3O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2020 InChI InChI=1S/C6H7F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H4-,10,11,12,13,14,15,16,17)/q-1/p-2 C6H5F3N3O7P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2020 InChIKey ZAZGFOBEAMGPBH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2021 SMILE COC1=[NH+]C=C(COP([O-])(=O)OP([O-])([O-])=O)C(=N)[N-]1 C6H8N3O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2021 InChI InChI=1S/C6H10N3O8P2/c1-15-6-8-2-4(5(7)9-6)3-16-19(13,14)17-18(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O8P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2021 InChIKey FNKPDQGYHVEKHR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2022 SMILE COC1=[NH+]C=C(C[n+]2csc(CCOP([O-])(=O)OP(O)([O-])=O)c2C)C(=N)[N-]1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-18 -CPD0-2022 InChI InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-18 -CPD0-2022 InChIKey PWBCVHDHRGCQHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2023 SMILE CSC(CC([NH3+])C([O-])=O)C([O-])=O C6H10NO4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2023 InChI InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1 C6H10NO4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2023 InChIKey LBNSWLUTRJJRJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C[C@H]1O C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD0-2026 InChI InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,10+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -CPD0-2026 InChIKey XKFCKNDXVMFENB-BAJZRUMYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2028 SMILE Clc1ccc(cc1)C(=O)C=O C8H5ClO2 0 Marvin 26.1 7 2026-09-18 -CPD0-2028 InChI InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H C8H5ClO2 0 Marvin 26.1 7 2026-09-18 -CPD0-2028 InChIKey XVVGBFGMWMOBLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2029 SMILE CC1(C)C(O)OC(=O)C1=O C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2029 InChI InChI=1S/C6H8O4/c1-6(2)3(7)4(8)10-5(6)9/h5,9H,1-2H3 C6H8O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2029 InChIKey GVGXGZKBPYMXEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2030 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-2030 InChI InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-2030 InChIKey ZWZWYGMENQVNFU-UHNVWZDZSA-M Marvin 26.1 7 2026-09-18 -CPD0-2032 SMILE OC(COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD0-2032 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-18 -CPD0-2032 InChIKey LXJXRIRHZLFYRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2036 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2038 SMILE [O-]C(=O)\C=C(/F)C([O-])=O C4HFO4 -2 Marvin 26.1 7 2026-09-18 -CPD0-2038 InChI InChI=1S/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1- C4HFO4 -2 Marvin 26.1 7 2026-09-18 -CPD0-2038 InChIKey OISKHJXTRQPMQT-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -CPD0-2039 SMILE O.O.O.[Sb+3] H6O3Sb 3 Marvin 26.1 7 2026-09-18 -CPD0-2039 InChI InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3 H6O3Sb 3 Marvin 26.1 7 2026-09-18 -CPD0-2039 InChIKey SZOADBKOANDULT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2040 SMILE O[As](O)[O-] AsH2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2040 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 AsH2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2040 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2041 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2041 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2041 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -CPD0-2045 SMILE CN1C(CNc2ccc(cc2)C(=O)NC(CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-2045 InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-2045 InChIKey KTJCIUKLZKCUNR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2049 SMILE C[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD0-2049 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -CPD0-2049 InChIKey QZNPNKJXABGCRC-PYWDMBMJSA-N Marvin 26.1 7 2026-09-18 -CPD0-2050 SMILE CC(O)C(O)C1CNC2=[NH+]C(N)=CC(=O)C2=N1 C10H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD0-2050 InChI InChI=1S/C10H14N4O3/c1-4(15)9(17)5-3-12-10-8(13-5)6(16)2-7(11)14-10/h2,4-5,9,15,17H,3,11H2,1H3,(H,12,14)/p+1 C10H15N4O3 1 Marvin 26.1 7 2026-09-18 -CPD0-2050 InChIKey VOLPPYIYCGCKBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2051 SMILE OC[C@@H](O)[C@@H](O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2051 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,15-17H,1-2H2,(H3,10,11,13,14,18)/t3?,4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2051 InChIKey OQQBPBZWMGTIFN-DUXHBQLLSA-N Marvin 26.1 7 2026-09-18 -CPD0-2053 SMILE CCOC(=O)C(C)=O C5H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2053 InChI InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 C5H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2053 InChIKey XXRCUYVCPSWGCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2054 SMILE CCSCC(=O)CC([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2054 InChI InChI=1S/C6H10O3S/c1-2-10-4-5(7)3-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2054 InChIKey JAIDCXNRJUFBSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2055 SMILE Oc1ccc(cc1)C1[NH+]=C([O-])N=C1[O-] C9H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2055 InChI InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14)/p-1 C9H7N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2055 InChIKey UMTNMIARZPDSDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2056 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD0-2056 InChI InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-18 -CPD0-2056 InChIKey RPVCUZZJCXVVDW-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -CPD0-2057 SMILE C[C@H]([C@H](O)CO)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C10H15N5O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2057 InChI InChI=1S/C10H15N5O3/c1-4(6(17)3-16)5-2-12-8-7(13-5)9(18)15-10(11)14-8/h4,6,16-17H,2-3H2,1H3,(H4,11,12,14,15,18)/t4-,6+/m0/s1 C10H15N5O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2057 InChIKey QZOJYMPLANTYKQ-UJURSFKZSA-N Marvin 26.1 7 2026-09-18 -CPD0-2058 SMILE OCc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H11NO5 -2 Marvin 26.1 7 2026-09-18 -CPD0-2058 InChI InChI=1S/C10H13NO5/c12-5-8-7(3-10(15)16)6(4-11-8)1-2-9(13)14/h4,11-12H,1-3,5H2,(H,13,14)(H,15,16)/p-2 C10H11NO5 -2 Marvin 26.1 7 2026-09-18 -CPD0-2058 InChIKey ZQZFCNFBJDTDFY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2059 SMILE Oc1ccc(C([O-])=O)c(O)c1O C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2059 InChI InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2059 InChIKey BRRSNXCXLSVPFC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2060 SMILE NC1=C2N=C[NH+]=C2[N-]C(=[NH2+])N1 C5H7N6 1 Marvin 26.1 7 2026-09-18 -CPD0-2060 InChI InChI=1S/C5H5N6/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H4-,6,7,8,9,10,11)/q-1/p+2 C5H7N6 1 Marvin 26.1 7 2026-09-18 -CPD0-2060 InChIKey BWUJCRDJBWKDJY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-2061 SMILE COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC C14H20O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2061 InChI InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3 C14H20O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2061 InChIKey TVLSKGDBUQMDPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2062 SMILE OC[C@H]1O[C@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H15NO8 0 Marvin 26.1 7 2026-09-18 -CPD0-2062 InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1 C12H15NO8 0 Marvin 26.1 7 2026-09-18 -CPD0-2062 InChIKey IFBHRQDFSNCLOZ-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-18 -CPD0-2064 SMILE CCCCC\C=C/[C@H](OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2064 InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12-/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2064 InChIKey PLWDMWAXENHPLY-PDBSFCERSA-M Marvin 26.1 7 2026-09-18 -CPD0-2065 SMILE CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C([O-])=O C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2065 InChI InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/p-1/t14-,16+,17-/m0/s1 C20H27N2O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2065 InChIKey GBXSMTUPTTWBMN-UAGQMJEPSA-M Marvin 26.1 7 2026-09-18 -CPD0-2066 SMILE Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H](O)c1ccccc1)C2=O)C([O-])=O C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2066 InChI InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/p-2/t11-,13-,16-/m1/s1 C18H16N6O5S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2066 InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-L Marvin 26.1 7 2026-09-18 -CPD0-2067 SMILE C[C@H](CS)C(=O)N1CCC[C@H]1C([O-])=O C9H14NO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2067 InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/p-1/t6-,7+/m1/s1 C9H14NO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2067 InChIKey FAKRSMQSSFJEIM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-18 -CPD0-2068 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])C1=CCC=CC1)C2=O)C([O-])=O C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2068 InChI InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H18N3O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2068 InChIKey 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InChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/p-1/t15-,16-/m0/s1 C19H25N4O7 -1 Marvin 26.1 7 2026-09-18 -CPD0-2073 InChIKey GVGIRMXNFKCASG-HOTGVXAUSA-M Marvin 26.1 7 2026-09-18 -CPD0-2074 SMILE CCCCCCS([O-])(=O)=O C6H13O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2074 InChI InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)/p-1 C6H13O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2074 InChIKey FYAQQULBLMNGAH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2075 SMILE CCCCCS([O-])(=O)=O C5H11O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2075 InChI InChI=1S/C5H12O3S/c1-2-3-4-5-9(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1 C5H11O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2075 InChIKey RJQRCOMHVBLQIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2076 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)N1C=CC(=O)NC1=O C14H16N2O16P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2077 SMILE CC([NH3+])(CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2077 InChI InChI=1S/C6H11NO4/c1-6(7,5(10)11)3-2-4(8)9/h2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2077 InChIKey QHSCIWIRXWFIGH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2079 SMILE [NH3+][C@H](C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2079 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2?/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2079 InChIKey YYLQUHNPNCGKJQ-ZILXKATJSA-M Marvin 26.1 7 2026-09-18 -CPD0-2080 SMILE O[C@@H]1[C@H](O)[C@H](O[C@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-2080 InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m0/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -CPD0-2080 InChIKey DJJCXFVJDGTHFX-PSQAKQOGSA-K Marvin 26.1 7 2026-09-18 -CPD0-2081 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -CPD0-2081 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-18 -CPD0-2081 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -CPD0-2082 SMILE [O-]C(=O)c1ccc[n+]([O-])c1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2082 InChI InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2082 InChIKey FJCFFCXMEXZEIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2083 SMILE [O-]C(=N)c1ccc[n+]([O-])c1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2083 InChI InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)/p-1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2083 InChIKey USSFUVKEHXDAPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2084 SMILE Cc1ccc[n+]([O-])c1 C6H7NO 0 Marvin 26.1 7 2026-09-18 -CPD0-2084 InChI 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-CPD0-2101 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2101 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2101 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-18 -CPD0-2102 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OC(O)CCC([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-18 -CPD0-2102 InChI InChI=1S/C16H24N4O10P2S/c1-10-13(33-9-20(10)8-12-7-18-11(2)19-16(12)17)5-6-28-31(24,25)30-32(26,27)29-15(23)4-3-14(21)22/h7,9,15,23H,3-6,8H2,1-2H3,(H4-,17,18,19,21,22,24,25,26,27)/p-2 C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-18 -CPD0-2102 InChIKey JUWXHVVKSHTJQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2105 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2105 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2105 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-18 -CPD0-2106 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2106 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2106 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-18 -CPD0-2107 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2107 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2107 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-18 -CPD0-2108 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2108 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2108 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-18 -CPD0-2109 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 -CPD0-2109 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-18 -CPD0-2109 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-18 -CPD0-2113 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2113 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2113 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-18 -CPD0-2114 SMILE [*]C(=O)NO[FeH3](ONC([*])=O)ONC([*])=O C3H6FeN3O6 0 Marvin 26.1 7 2026-09-18 -CPD0-2117 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2117 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2117 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-18 -CPD0-2120 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2120 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2120 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-18 -CPD0-2121 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2121 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2121 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-18 -CPD0-2122 SMILE CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H31O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2122 InChI InChI=1S/C17H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h7-8,16,18H,2-6,9-15H2,1H3,(H2,20,21,22)/p-2/b8-7-/t16-/m1/s1 C17H31O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2122 InChIKey ABWKYTQKHWCOFM-XITLMJRVSA-L Marvin 26.1 7 2026-09-18 -CPD0-2123 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2123 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2123 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -CPD0-2124 SMILE [Fe+6].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 5 Marvin 26.1 7 2026-09-18 -CPD0-2124 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+6/p-1 C25H47FeN6O8 5 Marvin 26.1 7 2026-09-18 -CPD0-2124 InChIKey GCUFYLLHEUDBJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2127 SMILE [NH3+]C(CCC(=O)CC[NH2+]CC=O)C([O-])=O C9H17N2O4 1 Marvin 26.1 7 2026-09-18 -CPD0-2127 InChI InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)/p+1 C9H17N2O4 1 Marvin 26.1 7 2026-09-18 -CPD0-2127 InChIKey SSNXXAXHQSXHKM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2128 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2128 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2128 InChIKey ASCXCKCUIAVEEV-WAMCPPDZSA-L Marvin 26.1 7 2026-09-18 -CPD0-2129 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)c2ccccc2C1O C50H74O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2129 InChI InChI=1S/C50H74O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,49-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H74O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2129 InChIKey RGINGPZIMPREDO-AENDIINCSA-N Marvin 26.1 7 2026-09-18 -CPD0-2133 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC(O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2133 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22?,23-/m1/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2133 InChIKey ZYKIFISVQNGKFE-OZAIVSQSSA-M Marvin 26.1 7 2026-09-18 -CPD0-2134 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2134 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/b6-5-/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2134 InChIKey ACWLYYNLRJOYRA-ZYHOBAKYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2135 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-2135 InChI InChI=1S/C103H166N6O37P2/c1-55(2)31-21-32-56(3)33-22-34-57(4)35-23-36-58(5)37-24-38-59(6)39-25-40-60(7)41-26-42-61(8)43-27-44-62(9)45-28-46-63(10)47-29-48-64(11)49-30-50-65(12)51-52-133-147(129,130)146-148(131,132)145-101-81(109-73(20)117)84(120)90(75(54-111)137-101)139-100-80(108-72(19)116)86(122)93(95(144-100)97(127)128)142-103-88(124)91(77(67(14)135-103)105-69(16)113)140-98-78(106-70(17)114)83(119)89(74(53-110)136-98)138-99-79(107-71(18)115)85(121)92(94(143-99)96(125)126)141-102-87(123)82(118)76(66(13)134-102)104-68(15)112/h31,33,35,37,39,41,43,45,47,49,51,66-67,74-95,98-103,110-111,118-124H,21-30,32,34,36,38,40,42,44,46,48,50,52-54H2,1-20H3,(H,104,112)(H,105,113)(H,106,114)(H,107,115)(H,108,116)(H,109,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/p-10/b56-33+,57-35+,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-/t66-,67-,74-,75-,76+,77+,78-,79+,80+,81-,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,98-,99-,100-,101-,102-,103-/m1/s1 C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD0-2135 InChIKey MZJZIKXMNHVIKT-RKYRIBGOSA-D Marvin 26.1 7 2026-09-18 -CPD0-2137 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2137 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2137 InChIKey GLGQZYWTNAOWHT-LKGOPFMKSA-L Marvin 26.1 7 2026-09-18 -CPD0-2138 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]%12[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]%12O)O[C@@H]%11C(O)=O)O[C@H](C)[C@@H]%10N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-18 -CPD0-2138 InChI 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C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-18 -CPD0-2138 InChIKey FWMHOCJQWPJMQV-JQQGILLWSA-A Marvin 26.1 7 2026-09-18 -CPD0-2139 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)O)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-18 -CPD0-2139 InChI 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C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-18 -CPD0-2139 InChIKey GPIOMJJQJHAZOP-SDWVYRDESA-A Marvin 26.1 7 2026-09-18 -CPD0-2140 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2140 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2140 InChIKey HFJVKBVEKQHVTO-XZOQPEGZSA-M Marvin 26.1 7 2026-09-18 -CPD0-2143 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2143 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2143 InChIKey LUTDZDAPSDZVAL-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 -CPD0-2144 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2144 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2144 InChIKey IACXMECMZISNLR-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -CPD0-2145 SMILE CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2145 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2145 InChIKey FQQQKGAFQIIGLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2147 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2147 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2147 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 -CPD0-2148 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2148 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2148 InChIKey IZDRGPDUDLWAGR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -CPD0-2149 SMILE CCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2149 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h7-8,18,21H,2-6,9-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2149 InChIKey RBKXDGUVZHKXHJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 -CPD0-2150 SMILE CCCCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2150 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h11-12,22,25H,2-10,13-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2150 InChIKey KQEYVJVYMHGOPL-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 -CPD0-2151 SMILE CCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2151 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h9-10,20,23H,2-8,11-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2151 InChIKey JURXBKAAUDRHQL-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 -CPD0-2152 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2152 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2152 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 -CPD0-2153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1OCC(N)(C=O)[C@H](O)[C@H]1O C61H99NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-2153 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1 C61H99NO8P -1 Marvin 26.1 7 2026-09-18 -CPD0-2153 InChIKey YYVYMEXYAGAGTM-MOVGJWTDSA-M Marvin 26.1 7 2026-09-18 -CPD0-2155 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC=C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=O C34H47N6O19 -7 Marvin 26.1 7 2026-09-18 -CPD0-2155 InChI InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)/p-7 C34H47N6O19 -7 Marvin 26.1 7 2026-09-18 -CPD0-2155 InChIKey ZWZMFRJKRXDGBE-UHFFFAOYSA-G Marvin 26.1 7 2026-09-18 -CPD0-2157 SMILE CCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2157 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2157 InChIKey JQYVZBJAEMGICC-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 -CPD0-2162 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2162 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2162 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 -CPD0-2165 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2165 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2165 InChIKey DDUZNLUWXLYPCP-GOSISDBHSA-N Marvin 26.1 7 2026-09-18 -CPD0-2167 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2167 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2167 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 -CPD0-2169 SMILE CCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H42O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2169 InChI InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H42O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2169 InChIKey JSKJPUCKVIJTKI-LEWJYISDSA-M Marvin 26.1 7 2026-09-18 -CPD0-2170 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2170 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2170 InChIKey OMFJMHRPSFBIAJ-OOFWQKGWSA-N Marvin 26.1 7 2026-09-18 -CPD0-2171 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2171 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24+,28+,29+,30-,34+/m0/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2171 InChIKey OXBHKMHNDGRDCZ-STLSENOWSA-I Marvin 26.1 7 2026-09-18 -CPD0-2172 SMILE CCCCCC\C=C\CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C22H42O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2172 InChI InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+/t20-,21+/m0/s1 C22H42O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2172 InChIKey ODSTWKSGFQDYQP-JLXVBKPDSA-M Marvin 26.1 7 2026-09-18 -CPD0-2173 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2173 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2173 InChIKey NHYJQQUDLXESED-RBUKOAKNSA-M Marvin 26.1 7 2026-09-18 -CPD0-2174 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2174 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2174 InChIKey NOVZJYYJYIFXJC-MZMPXXGTSA-N Marvin 26.1 7 2026-09-18 -CPD0-2175 SMILE ONC([*])=O.ONC([*])=O.ONC([*])=O C3H6N3O6 0 Marvin 26.1 7 2026-09-18 -CPD0-2177 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2177 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2177 InChIKey CKPBBEOJHAPPBT-HXUWFJFHSA-N Marvin 26.1 7 2026-09-18 -CPD0-2178 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2178 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2178 InChIKey NPAZKTOOMVQLIH-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -CPD0-2179 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCCCC C43H77O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2182 SMILE [O-]C(=O)CNOC[C@@H]1CCC[NH2+]1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2182 InChI InChI=1S/C7H14N2O3/c10-7(11)4-9-12-5-6-2-1-3-8-6/h6,8-9H,1-5H2,(H,10,11)/t6-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2182 InChIKey XASIIFOIMAXKBF-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -CPD0-2184 SMILE O\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-2184 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3- C9H6O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-2184 InChIKey WCJYZUFKKTYNLB-ARITWGJRSA-L Marvin 26.1 7 2026-09-18 -CPD0-2186 SMILE CCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2186 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2186 InChIKey QBYOCCWNZAOZTL-HQCBLXLFSA-I Marvin 26.1 7 2026-09-18 -CPD0-2189 SMILE [NH3+][C@@H]([C@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2189 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2189 InChIKey JBNUARFQOCGDRK-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -CPD0-2190 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-2190 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -CPD0-2190 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -CPD0-2192 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C48H92O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2192 InChI InChI=1S/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/p-1/t44-,45+/m0/s1 C48H92O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2192 InChIKey HLSZVIULNVUBQI-YWPUXERESA-M Marvin 26.1 7 2026-09-18 -CPD0-2194 SMILE CCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C42H80O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2194 InChI InChI=1S/C42H81O11P/c1-4-7-10-13-16-19-22-25-28-31-40(44)49-34-38(43)35-51-54(47,48)52-37-39(53-42(46)33-30-27-24-21-18-15-12-9-6-3)36-50-41(45)32-29-26-23-20-17-14-11-8-5-2/h38-39,43H,4-37H2,1-3H3,(H,47,48)/p-1/t38-,39+/m0/s1 C42H80O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2194 InChIKey AJCVDIXUOBZCPE-ZESVVUHVSA-M Marvin 26.1 7 2026-09-18 -CPD0-2195 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C60H116O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2195 InChI InChI=1S/C60H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h56-57,61H,4-55H2,1-3H3,(H,65,66)/p-1/t56-,57+/m0/s1 C60H116O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2195 InChIKey WCMVNCVROQLVSH-JBQXKKLXSA-M Marvin 26.1 7 2026-09-18 -CPD0-2196 SMILE CC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CC C35H61O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2197 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C54H104O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2197 InChI InChI=1S/C54H105O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,55H,4-49H2,1-3H3,(H,59,60)/p-1/t50-,51+/m0/s1 C54H104O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2197 InChIKey BSAFHIMUDGXOPA-OKPYTHRESA-M Marvin 26.1 7 2026-09-18 -CPD0-2198 SMILE CCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCC C39H69O11P -1 Marvin 26.1 7 2026-09-18 -CPD0-2200 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C15H29O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2200 InChI InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 C15H29O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2200 InChIKey STTKJLVEXMKLNA-CQSZACIVSA-L Marvin 26.1 7 2026-09-18 -CPD0-2202 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2202 InChI InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1/t33?,34?,35?,36?,37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2202 InChIKey OBXHKDVMOWISFV-GWHWHECRSA-M Marvin 26.1 7 2026-09-18 -CPD0-2204 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2204 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2204 InChIKey MAFRHGZTIOAXEL-WHXUGTBJSA-N Marvin 26.1 7 2026-09-18 -CPD0-2205 SMILE CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-2205 InChI InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/p-5/t19-,20-,21-/m0/s1 C27H40N9O12 -5 Marvin 26.1 7 2026-09-18 -CPD0-2205 InChIKey ZFDAUYPBCXMSBF-ACRUOGEOSA-I Marvin 26.1 7 2026-09-18 -CPD0-2207 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2207 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)27-17(13-20)15-26-28(23,24)25-14-16(21)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2207 InChIKey NTIFDVWQNKKARU-DLBZAZTESA-M Marvin 26.1 7 2026-09-18 -CPD0-2208 SMILE [O-]C(=O)CCCCCCCCCCCC=C C14H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2208 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2H,1,3-13H2,(H,15,16)/p-1 C14H25O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2208 InChIKey DIGWSCGMTNOSDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2212 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3N=C(C)[O-])C(CO)OC(O[C@H]3[C@H](CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)[C@H](N=C(C)[O-])[C@@H]3O)[C@H]2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 -CPD0-2212 InChI InChI=1S/C74H116N14O39/c1-26(60(104)79-29(4)69(113)114)78-65(109)37-15-12-16-41(71(117)118)88-66(110)38(14-11-13-36(75)70(115)116)87-68(112)40(18-20-48(99)100)85-62(106)28(3)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-27(2)61(105)84-39(67(111)86-37)17-19-47(97)98/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,104)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,111)(H,87,112)(H,88,110)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43-,44?,45-,46?,49-,50?,51-,52-,53-,54?,55?,56-,57?,58?,59?,72?,73?,74?/m0/s1 C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 -CPD0-2212 InChIKey NWXIFLQOGBWFMT-GKHLBZSRSA-A Marvin 26.1 7 2026-09-18 -CPD0-2213 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C120H171N24O63 -21 Marvin 26.1 7 2026-09-18 -CPD0-2213 InChI InChI=1S/C120H192N24O63/c1-40(94(163)130-46(7)106(175)176)127-103(172)61(25-19-22-58(121)109(181)182)139-73(156)31-28-64(112(187)188)142-97(166)43(4)124-100(169)49(10)194-91-79(136-55(16)153)115-193-39-72(202-115)90(91)207-118-78(135-54(15)152)85(162)87(69(36-147)199-118)204-120-81(138-57(18)155)93(196-51(12)102(171)126-45(6)99(168)144-66(114(191)192)30-33-75(158)141-63(27-21-24-60(123)111(185)186)105(174)129-42(3)96(165)132-48(9)108(179)180)89(71(38-149)201-120)206-117-77(134-53(14)151)84(161)86(68(35-146)198-117)203-119-80(137-56(17)154)92(88(70(37-148)200-119)205-116-76(133-52(13)150)83(160)82(159)67(34-145)197-116)195-50(11)101(170)125-44(5)98(167)143-65(113(189)190)29-32-74(157)140-62(26-20-23-59(122)110(183)184)104(173)128-41(2)95(164)131-47(8)107(177)178/h40-51,58-72,76-93,115-120,145-149,159-162H,19-39,121-123H2,1-18H3,(H,124,169)(H,125,170)(H,126,171)(H,127,172)(H,128,173)(H,129,174)(H,130,163)(H,131,164)(H,132,165)(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)(H,140,157)(H,141,158)(H,142,166)(H,143,167)(H,144,168)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/p-21/t40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,115?,116+,117+,118+,119+,120+/m1/s1 C120H171N24O63 -21 Marvin 26.1 7 2026-09-18 -CPD0-2213 InChIKey AHLCCNPHADCHCC-QNKXSTNOSA-A Marvin 26.1 7 2026-09-18 -CPD0-2214 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](O[C@H]%11[C@H](OC[C@H]%12O[C@H](O[C@@H]%13[C@@H](O)[C@H](C)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO[C@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%14N=C(C)[O-])[C@@H]%13OC(C)=O)[C@H](O)[C@@H](O)[C@@H]%12O)O[C@@H]([C@H](O)CO)[C@@H]%11O)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-18 -CPD0-2214 InChI InChI=1S/C191H312N4O107P2/c1-73(2)35-25-36-74(3)37-26-38-75(4)39-27-40-76(5)41-28-42-77(6)43-29-44-78(7)45-30-46-79(8)47-31-48-80(9)49-32-50-81(10)51-33-52-82(11)53-34-54-83(12)55-56-265-303(253,254)302-304(255,256)301-175-115(195-91(20)207)160(131(231)111(281-175)72-260-179-144(244)135(235)123(223)103(64-203)277-179)293-191-171(273-95(24)211)164(119(219)87(16)269-191)297-184-148(248)139(239)127(227)107(285-184)68-264-187-167(152(252)156(289-187)99(215)60-199)300-174-114(194-90(19)206)159(130(230)110(280-174)71-259-178-143(243)134(234)122(222)102(63-202)276-178)292-190-170(272-94(23)210)163(118(218)86(15)268-190)296-183-147(247)138(238)126(226)106(284-183)67-263-186-166(151(251)155(288-186)98(214)59-198)299-173-113(193-89(18)205)158(129(229)109(279-173)70-258-177-142(242)133(233)121(221)101(62-201)275-177)291-189-169(271-93(22)209)162(117(217)85(14)267-189)295-182-146(246)137(237)125(225)105(283-182)66-262-185-165(150(250)154(287-185)97(213)58-197)298-172-112(192-88(17)204)157(128(228)108(278-172)69-257-176-141(241)132(232)120(220)100(61-200)274-176)290-188-168(270-92(21)208)161(116(216)84(13)266-188)294-181-145(245)136(236)124(224)104(282-181)65-261-180-149(249)140(240)153(286-180)96(212)57-196/h35,37,39,41,43,45,47,49,51,53,55,84-87,96-191,196-203,212-252H,25-34,36,38,40,42,44,46,48,50,52,54,56-72H2,1-24H3,(H,192,204)(H,193,205)(H,194,206)(H,195,207)(H,253,254)(H,255,256)/p-6/b74-37+,75-39+,76-41-,77-43-,78-45-,79-47-,80-49-,81-51-,82-53-,83-55+/t84-,85-,86-,87-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137-,138-,139-,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154-,155-,156-,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176-,177-,178-,179-,180+,181+,182+,183+,184+,185+,186+,187+,188-,189-,190-,191-/m0/s1 C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-18 -CPD0-2214 InChIKey RNMNOQBZUYAUDM-XVSOHMJISA-H Marvin 26.1 7 2026-09-18 -CPD0-2215 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C1O C77H124NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2215 InChI InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+ C77H124NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2215 InChIKey QZKSQRMITRSRFM-QUNHHUOXSA-K Marvin 26.1 7 2026-09-18 -CPD0-2216 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD0-2216 InChI InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44)/t33?,34?,35?,36?,37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-18 -CPD0-2216 InChIKey FTCITDHJQWUTEF-GGTDZKDPSA-N Marvin 26.1 7 2026-09-18 -CPD0-2217 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC C44H82O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2217 InChI InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1/t37?,38?,39?,40?,41-,42+/m0/s1 C44H82O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2217 InChIKey ACOSNNHXZDLJJE-HBLNEQHKSA-M Marvin 26.1 7 2026-09-18 -CPD0-2218 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-18 -CPD0-2218 InChI InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(45)49-35-41(36-51-53(47,48)50-32-31-44)52-43(46)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41H,3-36,44H2,1-2H3,(H,47,48)/t37?,38?,39?,40?,41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-18 -CPD0-2218 InChIKey MSNPOXZWTBGBJR-CXZGRVSASA-N Marvin 26.1 7 2026-09-18 -CPD0-2219 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O C83H134NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2219 InChI InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/p-3/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+ C83H134NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2219 InChIKey SOZYQWIVOMQYML-KIWKAZHESA-K Marvin 26.1 7 2026-09-18 -CPD0-2220 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2220 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2220 InChIKey LWSYATLSXCUNTB-AQKVLALTSA-L Marvin 26.1 7 2026-09-18 -CPD0-2223 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2223 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-18 -CPD0-2223 InChIKey KIHAGWUUUHJRMS-JOCHJYFZSA-N Marvin 26.1 7 2026-09-18 -CPD0-2224 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2224 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24?,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2224 InChIKey ATVGTMKWKDUCMS-KVLJZHGYSA-I Marvin 26.1 7 2026-09-18 -CPD0-2227 SMILE CCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2227 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2227 InChIKey NBCCUIHOHUKBMK-LFZQUHGESA-I Marvin 26.1 7 2026-09-18 -CPD0-2228 SMILE CCCCCCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2228 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2228 InChIKey JPIHVKICKVPFFY-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -CPD0-2229 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2229 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-2229 InChIKey UJUVFUFXJONDDC-SNZQZGEVSA-M Marvin 26.1 7 2026-09-18 -CPD0-2230 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H69O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2230 InChI InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b15-13-,16-14-/t35-,36+/m0/s1 C38H69O13P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2230 InChIKey PTJJTQQVMKSSOK-NWHZUZAFSA-K Marvin 26.1 7 2026-09-18 -CPD0-2231 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2231 InChI InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2231 InChIKey BKUSIKGSPSFQAC-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -CPD0-2232 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2232 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2232 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-18 -CPD0-2234 SMILE CC1=[O]~[Fe-]2345[O]C(=O)C(CC(=O)N[C@H](C(=O)[O-])CCCCN1[O]2)(CC(=O)N[C@H](C(=O)[O-])CCCCN([O]3)C(C)=[O]~4)[O]5 C22H30FeN4O13 -3 Marvin 26.1 7 2026-09-18 -CPD0-2238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-2238 InChI InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/p-10/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-2238 InChIKey OCKKDDJUVZAABC-WTGYBBRTSA-D Marvin 26.1 7 2026-09-18 -CPD0-2239 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-18 -CPD0-2239 InChI InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-12/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-18 -CPD0-2239 InChIKey MVYTXVAKEAWEGM-IMFBCOJGSA-B Marvin 26.1 7 2026-09-18 -CPD0-2240 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-2240 InChI 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C298H498N6O189P4 -14 Marvin 26.1 7 2026-09-18 -CPD0-2249 InChIKey VQHTZKNFCMWDCM-KGSGWLJYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2250 SMILE ONc1ncnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2250 InChI InChI=1S/C10H16N5O13P3/c16-5-1-7(15-4-13-8-9(14-17)11-3-12-10(8)15)26-6(5)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-7,16-17H,1-2H2,(H,21,22)(H,23,24)(H,11,12,14)(H2,18,19,20)/p-4/t5-,6+,7+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2250 InChIKey ZARICQQUEGTEEV-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 -CPD0-2253 SMILE CCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2253 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28+,32+,33+,34-,38+/m0/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2253 InChIKey WZMAIEGYXCOYSH-SFKGBVSGSA-I Marvin 26.1 7 2026-09-18 -CPD0-2254 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2254 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2254 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-18 -CPD0-2256 SMILE CC([NH3+])C([O-])=NC(CCCC(N=C([O-])CCC(N=C([O-])C(C)[NH3+])C([O-])=O)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-2256 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)22-11(17(29)30)5-3-4-10(16(27)28)21-13(24)7-6-12(18(31)32)23-15(26)9(2)20/h8-12H,3-7,19-20H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)(H,29,30)(H,31,32)/p-4 C18H27N5O9 -4 Marvin 26.1 7 2026-09-18 -CPD0-2256 InChIKey BAPAFFOXTCMVCC-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -CPD0-2257 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C139H239N2O70P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2257 InChI InChI=1S/C139H252N2O70P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(159)193-87(66-60-54-48-42-35-29-23-17-11-5)72-104(161)197-125-106(141-100(157)71-86(65-59-53-47-41-34-28-22-16-10-4)192-101(158)67-61-55-49-43-36-30-24-18-12-6)129(190-82-97-109(164)124(196-103(160)70-85(148)64-58-52-46-40-33-27-21-15-9-3)105(130(194-97)211-215(186,187)188)140-99(156)69-84(147)63-57-51-45-39-32-26-20-14-8-2)195-98(123(125)208-212(177,178)179)83-191-137(134(171)172)75-96(204-139(136(175)176)74-95(108(163)118(206-139)91(152)78-144)203-138(135(173)174)73-88(149)107(162)117(205-138)90(151)77-143)122(121(207-137)93(154)80-146)201-133-115(170)126(128(210-214(183,184)185)119(199-133)92(153)79-145)202-132-114(169)112(167)127(209-213(180,181)182)120(200-132)94(155)81-189-131-113(168)110(165)111(166)116(198-131)89(150)76-142/h84-98,105-133,142-155,162-170H,7-83H2,1-6H3,(H,140,156)(H,141,157)(H,171,172)(H,173,174)(H,175,176)(H2,177,178,179)(H2,180,181,182)(H2,183,184,185)(H2,186,187,188)/p-13/t84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-,108-,109-,110+,111+,112-,113+,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131+,132+,133-,137-,138-,139-/m1/s1 C139H239N2O70P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2257 InChIKey HKWVBDGTKAFRJF-SMOKPPPPSA-A Marvin 26.1 7 2026-09-18 -CPD0-2258 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2258 InChI InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)76-100(236-157(154(201)202)75-99(116(184)130(237-157)94(170)78-161)235-156(153(199)200)74-92(168)131(134(239-156)96(172)80-163)229-148-125(193)118(186)113(181)87(7)219-148)136(135(238-155)97(173)81-164)232-150-127(195)140(142(241-245(206,207)208)132(230-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)115(183)102(224-149)84-217-146-123(191)119(187)114(182)101(82-165)222-146)143(242-246(209,210)211)133(231-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/p-13/t87-,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120-,121-,122-,123+,124-,125+,126+,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147-,148-,149-,150+,151-,155+,156+,157+/m0/s1 C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2258 InChIKey KHKIHAMHCBLKAG-JYIDRQHKSA-A Marvin 26.1 7 2026-09-18 -CPD0-2259 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2259 InChI InChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)76-102(258-169(166(219)220)75-101(121(199)138(259-169)96(184)78-173)257-168(165(217)218)74-94(182)139(142(261-168)98(186)80-175)249-158-132(210)124(202)117(195)89(7)237-158)144(143(260-167)99(187)81-176)252-161-135(213)149(152(263-267(224,225)226)140(250-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)141(251-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)118(196)103(82-177)240-156)253-163-151(128(206)120(198)105(84-179)242-163)256-159-133(211)126(204)119(197)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/p-13/t89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130+,131-,132+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160-,161+,162-,163-,167+,168+,169+/m0/s1 C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2259 InChIKey UEXAUCWUYXEMND-VPWIFIFJSA-A Marvin 26.1 7 2026-09-18 -CPD0-2261 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2261 InChI InChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)76-101(247-163(160(210)211)75-100(118(191)134(248-163)95(177)78-167)246-162(159(208)209)74-93(175)135(138(250-162)97(179)80-169)239-153-128(201)121(194)115(188)88(7)228-153)140(139(249-161)98(180)81-170)242-156-131(204)145(147(252-256(215,216)217)136(240-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)137(241-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)117(190)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)116(189)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/p-13/t88-,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122-,123-,124-,125-,126+,127-,128+,129+,130+,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157-,161+,162+,163+/m0/s1 C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2261 InChIKey XAGXJFJJOGQDDH-MSWHYDLXSA-A Marvin 26.1 7 2026-09-18 -CPD0-2262 SMILE CC([O-])=NC(CCN(O)C(=O)\C=C(/C)CCO)CC(=O)OCC\C(C)=C\C(=O)N(O)CCCC1[NH+]=C([O-])C(CCCN(O)C(=O)\C=C(\C)CCO)N=C1[O-] C35H54N6O13 -2 Marvin 26.1 7 2026-09-18 -CPD0-2262 InChI InChI=1S/C35H56N6O13/c1-23(10-16-42)19-30(45)39(51)13-5-7-28-34(49)38-29(35(50)37-28)8-6-14-40(52)31(46)21-25(3)12-18-54-33(48)22-27(36-26(4)44)9-15-41(53)32(47)20-24(2)11-17-43/h19-21,27-29,42-43,51-53H,5-18,22H2,1-4H3,(H,36,44)(H,37,50)(H,38,49)/p-2/b23-19-,24-20+,25-21+ C35H54N6O13 -2 Marvin 26.1 7 2026-09-18 -CPD0-2262 InChIKey UOAJJXLNFIOBGG-WGRRYVMGSA-L Marvin 26.1 7 2026-09-18 -CPD0-2264 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO[C@H]8OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2264 InChI InChI=1S/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)91-119(288-192(189(246)247)90-118(139(223)160(289-192)113(207)94-197)287-191(188(244)245)89-110(204)161(164(291-191)115(209)96-199)279-181-153(237)142(226)135(219)105(8)265-181)166(165(290-190)116(210)97-200)282-184-156(240)171(174(293-297(251,252)253)162(280-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)163(281-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)136(220)120(98-201)269-178)283-186-173(147(231)137(221)121(99-202)270-186)286-182-154(238)144(228)138(222)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/p-13/t105-,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149-,150+,151-,152-,153+,154+,155+,156-,157-,158+,159?,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170-,171+,172+,173+,174+,175+,176+,177+,178+,179-,180-,181-,182-,183-,184+,185-,186-,190+,191+,192+/m0/s1 C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2264 InChIKey VQLWGPMXDVGIPI-NACBSPIASA-A Marvin 26.1 7 2026-09-18 -CPD0-2265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-2265 InChI InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-2265 InChIKey LDKYKDQAKNLWER-RLUYZOBBSA-F Marvin 26.1 7 2026-09-18 -CPD0-2266 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(N=C(C)[O-])C6OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C4N=C(C)O)C([O-])=O)C([O-])=NC(C)C([O-])=O)C(N=C(C)[O-])C5O)C(N=C(C)[O-])C2O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C111H151N21O59 -24 Marvin 26.1 7 2026-09-18 -CPD0-2266 InChI InChI=1S/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/p-24 C111H151N21O59 -24 Marvin 26.1 7 2026-09-18 -CPD0-2266 InChIKey NPJMJVATSCHTAI-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2267 SMILE CCC([NH3+])(CCC([O-])=O)C([O-])=O C7H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2267 InChI InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C7H12NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2267 InChIKey QFYBYZLHPIALCZ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -CPD0-2268 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-2268 InChI InChI=1S/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/p-4/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49+/t70-,71-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118+,119+,120+,121+,122-,123-/m0/s1 C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-2268 InChIKey JLHGQTKMJCQGJD-YBCKUOELSA-J Marvin 26.1 7 2026-09-18 -CPD0-2269 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 -CPD0-2269 InChI InChI=1S/C74H120N14O41/c1-25(59(102)87-39(69(116)117)17-19-45(97)85-37(15-11-13-35(75)67(112)113)63(106)79-27(3)65(108)109)77-61(104)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)62(105)78-26(2)60(103)88-40(70(118)119)18-20-46(98)86-38(16-12-14-36(76)68(114)115)64(107)80-28(4)66(110)111/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,104)(H,78,105)(H,79,106)(H,80,107)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-15/t25-,26-,27+,28+,29+,30+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,71-,72-,73-,74?/m0/s1 C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 -CPD0-2269 InChIKey ISMLKUXHUYSTPY-SQRJUPOGSA-A Marvin 26.1 7 2026-09-18 -CPD0-2270 SMILE CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 -CPD0-2270 InChI InChI=1S/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17 C74H99N14O39 -17 Marvin 26.1 7 2026-09-18 -CPD0-2270 InChIKey KGQATEQHQGANJW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)C(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C([O-])=O)C(OC3OC(C(O)CO)C(OP([O-])([O-])=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP([O-])([O-])=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C([O-])=O)O[C@@H](OC[C@H]2OC(OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2271 InChI InChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/p-13/t90?,91-,92-,93-,94-,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108-,109?,110?,117-,118-,119?,120?,121?,122?,123?,124-,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151-,152-,153-,154?,155?,156?,157?,158?,159?,160-,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,174?,175?,176?/m1/s1 C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2271 InChIKey SFVRSCGTAWOHDB-JMYCZVSXSA-A Marvin 26.1 7 2026-09-18 -CPD0-2272 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C68H97N12O39 -13 Marvin 26.1 7 2026-09-18 -CPD0-2272 InChI InChI=1S/C68H110N12O39/c1-23(55(94)79-35(63(106)107)15-17-41(89)77-33(61(102)103)13-9-11-31(69)59(98)99)71-57(96)25(3)111-53-45(75-29(7)87)65(110)113-39(21-83)51(53)118-67-44(74-28(6)86)49(93)50(38(20-82)115-67)117-68-46(76-30(8)88)54(52(40(22-84)116-68)119-66-43(73-27(5)85)48(92)47(91)37(19-81)114-66)112-26(4)58(97)72-24(2)56(95)80-36(64(108)109)16-18-42(90)78-34(62(104)105)14-10-12-32(70)60(100)101/h23-26,31-40,43-54,65-68,81-84,91-93,110H,9-22,69-70H2,1-8H3,(H,71,96)(H,72,97)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,79,94)(H,80,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-13/t23-,24-,25+,26+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,65-,66-,67-,68?/m0/s1 C68H97N12O39 -13 Marvin 26.1 7 2026-09-18 -CPD0-2272 InChIKey LCEXDECLMDTYFT-ZEVGAKEDSA-A Marvin 26.1 7 2026-09-18 -CPD0-2273 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C71H107N13O40 -4 Marvin 26.1 7 2026-09-18 -CPD0-2274 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C71H101N13O40 -14 Marvin 26.1 7 2026-09-18 -CPD0-2274 InChI InChI=1S/C71H115N13O40/c1-24(57(98)83-37(66(111)112)16-18-43(93)81-35(14-10-12-33(72)63(105)106)61(102)76-26(3)62(103)104)74-59(100)27(4)116-55-47(79-31(8)91)68(115)118-41(22-87)53(55)123-70-46(78-30(7)90)51(97)52(40(21-86)120-70)122-71-48(80-32(9)92)56(54(42(23-88)121-71)124-69-45(77-29(6)89)50(96)49(95)39(20-85)119-69)117-28(5)60(101)75-25(2)58(99)84-38(67(113)114)17-19-44(94)82-36(65(109)110)15-11-13-34(73)64(107)108/h24-28,33-42,45-56,68-71,85-88,95-97,115H,10-23,72-73H2,1-9H3,(H,74,100)(H,75,101)(H,76,102)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,98)(H,84,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-14/t24-,25-,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,68-,69-,70-,71?/m0/s1 C71H101N13O40 -14 Marvin 26.1 7 2026-09-18 -CPD0-2274 InChIKey ZVVBQGOOWXCLIK-MEMPIACWSA-A Marvin 26.1 7 2026-09-18 -CPD0-2275 SMILE Cc1ncc(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c(C=O)c1O C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-18 -CPD0-2275 InChI InChI=1S/C18H24N6O18P4/c1-8-13(26)10(3-25)9(2-20-8)4-37-43(29,30)40-45(33,34)42-46(35,36)41-44(31,32)38-5-11-14(27)15(28)18(39-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,19,21,22)/p-4/t11-,14-,15-,18-/m1/s1 C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-18 -CPD0-2275 InChIKey GQWHVFNISFUGRD-XKLVTHTNSA-J Marvin 26.1 7 2026-09-18 -CPD0-2276 SMILE CCOC(=O)C[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD0-2276 InChI InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-18 -CPD0-2276 InChIKey NTNZTEQNFHNYBC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2277 SMILE CC1OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C1[O-])C([O-])=O)C([O-])=O)C(N=C(C)[O-])C3O)C2N=C(C)[O-] C68H91N12O37 -15 Marvin 26.1 7 2026-09-18 -CPD0-2277 InChI InChI=1S/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108)/p-15 C68H91N12O37 -15 Marvin 26.1 7 2026-09-18 -CPD0-2277 InChIKey IYFHCENFVZTZLO-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2278 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C77H103N15O40 -18 Marvin 26.1 7 2026-09-18 -CPD0-2278 InChI InChI=1S/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123)/p-18 C77H103N15O40 -18 Marvin 26.1 7 2026-09-18 -CPD0-2278 InChIKey NQXCJQVWBSGGNW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2279 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C89H144NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2279 InChI InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46+/t63-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88+,89-/m0/s1 C89H144NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2279 InChIKey NYDKXESIKHJNQU-QMOIQEMSSA-K Marvin 26.1 7 2026-09-18 -CPD0-2280 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-18 -CPD0-2280 InChI InChI=1S/C157H257N3O82P2/c1-66(2)32-22-33-67(3)34-23-35-68(4)36-24-37-69(5)38-25-39-70(6)40-26-41-71(7)42-27-43-72(8)44-28-45-73(9)46-29-47-74(10)48-30-49-75(11)50-31-51-76(12)52-53-214-243(204,205)242-244(206,207)241-145-100(160-82(18)169)134(112(187)97(226-145)65-210-148-122(197)115(190)106(181)91(59-166)223-148)235-157-142(220-85(21)172)137(103(178)79(15)217-157)238-152-125(200)118(193)109(184)94(229-152)62-213-154-139(128(203)131(232-154)88(175)56-163)240-144-99(159-81(17)168)133(111(186)96(225-144)64-209-147-121(196)114(189)105(180)90(58-165)222-147)234-156-141(219-84(20)171)136(102(177)78(14)216-156)237-151-124(199)117(192)108(183)93(228-151)61-212-153-138(127(202)130(231-153)87(174)55-162)239-143-98(158-80(16)167)132(110(185)95(224-143)63-208-146-120(195)113(188)104(179)89(57-164)221-146)233-155-140(218-83(19)170)135(101(176)77(13)215-155)236-150-123(198)116(191)107(182)92(227-150)60-211-149-126(201)119(194)129(230-149)86(173)54-161/h32,34,36,38,40,42,44,46,48,50,52,77-79,86-157,161-166,173-203H,22-31,33,35,37,39,41,43,45,47,49,51,53-65H2,1-21H3,(H,158,167)(H,159,168)(H,160,169)(H,204,205)(H,206,207)/p-5/b67-34+,68-36+,69-38-,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52+/t77-,78-,79-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146-,147-,148-,149+,150+,151+,152+,153+,154+,155-,156-,157-/m0/s1 C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-18 -CPD0-2280 InChIKey MAEXVFVVTLQJBE-XTNNQTBCSA-I Marvin 26.1 7 2026-09-18 -CPD0-2281 SMILE [O-]C(=O)C[NH2+]CC#C C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-2281 InChI InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-18 -CPD0-2281 InChIKey XSJLQGMTIHCDSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2283 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C80H113N16O43 -17 Marvin 26.1 7 2026-09-18 -CPD0-2283 InChI InChI=1S/C80H130N16O43/c1-27(63(110)87-31(5)71(118)119)85-69(116)41(17-13-15-39(81)73(122)123)93-49(105)21-19-43(75(126)127)95-65(112)29(3)83-67(114)33(7)131-61-53(91-37(11)103)77(130)133-47(25-99)59(61)138-79-52(90-36(10)102)57(109)58(46(24-98)135-79)137-80-54(92-38(12)104)62(60(48(26-100)136-80)139-78-51(89-35(9)101)56(108)55(107)45(23-97)134-78)132-34(8)68(115)84-30(4)66(113)96-44(76(128)129)20-22-50(106)94-42(18-14-16-40(82)74(124)125)70(117)86-28(2)64(111)88-32(6)72(120)121/h27-34,39-48,51-62,77-80,97-100,107-109,130H,13-26,81-82H2,1-12H3,(H,83,114)(H,84,115)(H,85,116)(H,86,117)(H,87,110)(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,96,113)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-17/t27-,28-,29+,30+,31-,32-,33-,34-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,77+,78+,79+,80?/m1/s1 C80H113N16O43 -17 Marvin 26.1 7 2026-09-18 -CPD0-2283 InChIKey BZRDVFURLNBERY-PBUZTUFVSA-A Marvin 26.1 7 2026-09-18 -CPD0-2284 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O C26H37N5O14 -6 Marvin 26.1 7 2026-09-18 -CPD0-2284 InChI InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/p-6/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1 C26H37N5O14 -6 Marvin 26.1 7 2026-09-18 -CPD0-2284 InChIKey KGVLFEPQSVUIRC-FYQNUYSYSA-H Marvin 26.1 7 2026-09-18 -CPD0-2285 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O15 -7 Marvin 26.1 7 2026-09-18 -CPD0-2285 InChI InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 C29H41N6O15 -7 Marvin 26.1 7 2026-09-18 -CPD0-2285 InChIKey OUWAMZWZTFUVMV-NPLPHQDTSA-G Marvin 26.1 7 2026-09-18 -CPD0-2287 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 -CPD0-2287 InChI InChI=1S/C74H120N14O41/c1-25(59(102)80-28(4)65(108)109)79-64(107)37(15-11-13-35(75)66(110)111)85-45(97)19-17-39(69(116)117)87-60(103)26(2)77-62(105)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)63(106)78-27(3)61(104)88-40(70(118)119)18-20-46(98)86-38(68(114)115)16-12-14-36(76)67(112)113/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,105)(H,78,106)(H,79,107)(H,80,102)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,103)(H,88,104)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-15/t25-,26+,27+,28-,29-,30-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,71+,72+,73+,74?/m1/s1 C74H105N14O41 -15 Marvin 26.1 7 2026-09-18 -CPD0-2287 InChIKey QVYBGCQDIDCESG-HLCLQDGSSA-A Marvin 26.1 7 2026-09-18 -CPD0-2288 SMILE CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C2CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C(OC4OC(CO)C(O)C(O)C4N=C(C)[O-])C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC=C(NC(C)=O)C7OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C6O)C(N=C(C)[O-])C5OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N2)C(N=C(C)[O-])C4O)C3N=C(C)[O-])C([O-])=O)C([O-])=O)C([O-])=O C111H148N21O58 -25 Marvin 26.1 7 2026-09-18 -CPD0-2288 InChI InChI=1S/C111H173N21O58/c1-38-89(155)127-59(27-30-71(149)150)102(168)130-56(99(165)118-43(6)103(169)170)22-18-24-61(106(175)176)132-93(159)42(5)117-98(164)55-21-17-23-60(105(173)174)131-92(158)41(4)116-97(163)54(20-16-19-53(112)104(171)172)128-100(166)57(25-28-69(145)146)125-90(156)39(2)114-95(161)45(8)179-87-75(123-51(14)143)110(184-67(35-137)85(87)189-107-72(120-48(11)140)78(152)77(151)63(31-133)181-107)187-83-66(34-136)183-109(74(80(83)154)122-50(13)142)190-86-68(36-138)185-111(76(124-52(15)144)88(86)180-46(9)96(162)115-40(3)91(157)126-58(101(167)129-55)26-29-70(147)148)186-82-65(33-135)182-108(73(79(82)153)121-49(12)141)188-84-64(32-134)177-37-62(119-47(10)139)81(84)178-44(7)94(160)113-38/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112H2,1-15H3,(H,113,160)(H,114,161)(H,115,162)(H,116,163)(H,117,164)(H,118,165)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,156)(H,126,157)(H,127,155)(H,128,166)(H,129,167)(H,130,168)(H,131,158)(H,132,159)(H,145,146)(H,147,148)(H,149,150)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/p-25 C111H148N21O58 -25 Marvin 26.1 7 2026-09-18 -CPD0-2288 InChIKey MOAQLSSYVFCVCB-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2289 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(O)C(O)C1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2289 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+ C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2289 InChIKey ORYXFVQODWYDMG-JXWMOMLFSA-K Marvin 26.1 7 2026-09-18 -CPD0-2290 SMILE 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C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C36H57N7O18 -1 Marvin 26.1 7 2026-09-18 -CPD0-2293 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-18 -CPD0-2293 InChI 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C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-18 -CPD0-2293 InChIKey BIMZBRJXERRTKJ-IXLZYMIMSA-D Marvin 26.1 7 2026-09-18 -CPD0-2294 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO[C@H]8O[C@@H](CO)[C@@H](O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H]([C@@H](O[C@H]%13O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@@H]([C@@H](O[C@H]%16O[C@H](C)[C@H](NC(C)=O)[C@H](O[*])[C@H]%16O)[C@H](O)[C@@H]%15NC(C)=O)C([O-])=O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@@H]%12NC(C)=O)C([O-])=O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@@H]9NC(C)=O)C([O-])=O)[C@H](O)[C@H]8NC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C234H389N11O134P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2295 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C145H249N2O74P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2295 InChI InChI=1S/C145H262N2O74P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-104(165)202-89(67-61-55-49-43-36-30-24-18-12-5)73-106(167)206-130-108(147-102(163)72-88(66-60-54-48-42-35-29-23-17-11-4)201-103(164)68-62-56-50-44-37-31-25-19-13-6)134(198-83-99-111(170)129(205-105(166)71-87(154)65-59-53-47-41-34-28-22-16-10-3)107(135(203-99)221-225(194,195)196)146-101(162)70-86(153)64-58-52-46-40-33-27-21-15-9-2)204-100(128(130)218-222(185,186)187)84-199-143(140(179)180)76-98(214-145(142(183)184)75-97(110(169)121(215-145)92(157)78-149)213-144(141(181)182)74-90(155)122(125(217-144)94(159)80-151)208-137-117(176)112(171)109(168)85(7)200-137)127(126(216-143)95(160)81-152)211-139-119(178)131(133(220-224(191,192)193)123(209-139)93(158)79-150)212-138-118(177)115(174)132(219-223(188,189)190)124(210-138)96(161)82-197-136-116(175)113(172)114(173)120(207-136)91(156)77-148/h85-100,107-139,148-161,168-178H,8-84H2,1-7H3,(H,146,162)(H,147,163)(H,179,180)(H,181,182)(H,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)(H2,194,195,196)/p-13/t85-,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,107+,108+,109-,110+,111+,112+,113-,114-,115+,116-,117+,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133+,134+,135+,136-,137-,138-,139+,143+,144+,145+/m0/s1 C145H249N2O74P4 -13 Marvin 26.1 7 2026-09-18 -CPD0-2295 InChIKey VGNYIXGNBZALFJ-KBFCOCJBSA-A Marvin 26.1 7 2026-09-18 -CPD0-2296 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C2CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C(OC4OC(CO)C(O)C(O)C4N=C(C)[O-])C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC=C(N=C(C)[O-])C7OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C6O)C(N=C(C)[O-])C5OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N2)C(N=C(C)[O-])C4O)C3N=C(C)[O-])C([O-])=O)C([O-])=O)C([O-])=O C114H151N22O59 -27 Marvin 26.1 7 2026-09-18 -CPD0-2296 InChI InChI=1S/C114H178N22O59/c1-39(91(159)122-45(7)106(174)175)119-101(169)57-22-18-24-62(108(178)179)136-96(164)44(6)121-102(170)58-23-19-25-63(109(180)181)135-95(163)43(5)120-100(168)56(21-17-20-55(115)107(176)177)132-103(171)59(26-29-71(149)150)129-93(161)41(3)117-98(166)47(9)184-89-77(127-53(15)147)113(189-69(36-141)87(89)194-110-74(124-50(12)144)80(156)79(155)65(32-137)186-110)192-85-68(35-140)188-112(76(82(85)158)126-52(14)146)195-88-70(37-142)190-114(78(128-54(16)148)90(88)185-48(10)99(167)118-42(4)94(162)131-61(105(173)134-58)28-31-73(153)154)191-84-67(34-139)187-111(75(81(84)157)125-51(13)145)193-86-66(33-138)182-38-64(123-49(11)143)83(86)183-46(8)97(165)116-40(2)92(160)130-60(104(172)133-57)27-30-72(151)152/h38-48,55-63,65-70,74-90,110-114,137-142,155-158H,17-37,115H2,1-16H3,(H,116,165)(H,117,166)(H,118,167)(H,119,169)(H,120,168)(H,121,170)(H,122,159)(H,123,143)(H,124,144)(H,125,145)(H,126,146)(H,127,147)(H,128,148)(H,129,161)(H,130,160)(H,131,162)(H,132,171)(H,133,172)(H,134,173)(H,135,163)(H,136,164)(H,149,150)(H,151,152)(H,153,154)(H,174,175)(H,176,177)(H,178,179)(H,180,181)/p-27 C114H151N22O59 -27 Marvin 26.1 7 2026-09-18 -CPD0-2296 InChIKey UVVIMBIDZMDRCG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-18 -CPD0-2298 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2298 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2298 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-18 -CPD0-2301 SMILE [I+]1c2ccccc2-c2ccccc12 C12H8I 1 Marvin 26.1 7 2026-09-18 -CPD0-2301 InChI InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 C12H8I 1 Marvin 26.1 7 2026-09-18 -CPD0-2301 InChIKey QFXKXRXFBRLLPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2303 SMILE [O-]C(=O)c1cccc(C=O)c1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2303 InChI InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2303 InChIKey UHDNUPHSDMOGCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2306 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 C8H15NO5 0 Marvin 26.1 7 2026-09-18 -CPD0-2306 InChI InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-18 -CPD0-2306 InChIKey AXTGOJVKRHFYBT-XAZAIFFQSA-N Marvin 26.1 7 2026-09-18 -CPD0-2330 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCC C38H70O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2330 InChI InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/p-1/b15-13+,16-14+/t35-,36+/m0/s1 C38H70O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-2330 InChIKey GHQNERCMPIDAAU-WFDPYMBVSA-M Marvin 26.1 7 2026-09-18 -CPD0-2331 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2331 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- 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[Co+].[CH2]CCCCn1cnc2c(N)ncnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-18 -CPD0-2347 InChI InChI=1S/C62H90N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);6-7H,1-5H2,(H2,11,12,13);/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-18 -CPD0-2347 InChIKey PQKQLAHKYMLJLC-WZHZPDAFSA-L Marvin 26.1 7 2026-09-18 -CPD0-2350 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-2355 SMILE CCCCCCCC[NH2+]CCCCCCCC C16H36N 1 Marvin 26.1 7 2026-09-18 -CPD0-2355 InChI InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3/p+1 C16H36N 1 Marvin 26.1 7 2026-09-18 -CPD0-2355 InChIKey LAWOZCWGWDVVSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2356 SMILE [La+3] La 3 Marvin 26.1 7 2026-09-18 -CPD0-2356 InChI InChI=1S/La/q+3 La 3 Marvin 26.1 7 2026-09-18 -CPD0-2356 InChIKey CZMAIROVPAYCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2357 SMILE O=Cc1ccco1 C5H4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2357 InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2357 InChIKey HYBBIBNJHNGZAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2358 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1P(O)([O-])=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-2358 InChI InChI=1S/C9H14N2O12P2/c12-4-1-5(24(16,17)18)11(9(15)10-4)8-7(14)6(13)3(23-8)2-22-25(19,20)21/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,18)(H2,19,20,21)/p-4/t3-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -CPD0-2358 InChIKey UOHNQAKDCVUDFE-YXZULKJRSA-J Marvin 26.1 7 2026-09-18 -CPD0-2359 SMILE [O-]C(=O)C1[NH+]=C([O-])NC([O-])=[NH+]1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2359 InChI InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2359 InChIKey IRFZLMWJJPULRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2360 SMILE CC(C)c1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD0-2360 InChI InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 C9H12 0 Marvin 26.1 7 2026-09-18 -CPD0-2360 InChIKey RWGFKTVRMDUZSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2362 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2362 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-18 -CPD0-2363 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1/CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2363 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12+/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2363 InChIKey ZQZCWPBSHHYCMM-INZOJRBRSA-H Marvin 26.1 7 2026-09-18 -CPD0-2364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2364 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2364 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-18 -CPD0-2365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2365 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2365 InChIKey ZFXICKRXPZTFPB-FZHFFJAKSA-H Marvin 26.1 7 2026-09-18 -CPD0-2367 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-2367 InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-18 -CPD0-2367 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-18 -CPD0-2368 SMILE CC([NH3+])C=O C3H8NO 1 Marvin 26.1 7 2026-09-18 -CPD0-2368 InChI InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -CPD0-2368 InChIKey QPMCUNAXNMSGTK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2370 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C12H15N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD0-2370 InChI InChI=1S/C12H19N3O8S/c13-6(12(22)23)1-2-8(16)15-7(4-24-5-10(19)20)11(21)14-3-9(17)18/h6-7H,1-5,13H2,(H,14,21)(H,15,16)(H,17,18)(H,19,20)(H,22,23)/p-4/t6-,7-/m0/s1 C12H15N3O8S -4 Marvin 26.1 7 2026-09-18 -CPD0-2370 InChIKey WBINJBFJLWYSJZ-BQBZGAKWSA-J Marvin 26.1 7 2026-09-18 -CPD0-2375 SMILE [NH3+][C@@H]([C@@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2375 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3-/m0/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2375 InChIKey JBNUARFQOCGDRK-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 -CPD0-2376 SMILE CCc1c2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)c2nc2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD0-2376 InChI InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-18 -CPD0-2376 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-18 -CPD0-2377 SMILE Cn1cnc2NC(=[NH2+])N=C(O)c12 C6H8N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-2377 InChI InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/p+1 C6H8N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-2377 InChIKey FZWGECJQACGGTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2379 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CN=C([O-])[C@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCCC[NH2+]CCC[NH3+])N=C([O-])CC[C@H]([NH3+])C([O-])=O C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2379 InChI InChI=1S/C34H66N12O10S2/c35-11-5-15-39-13-1-3-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-4-2-14-40-16-6-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p-2/t23-,24-,25-,26-/m0/s1 C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2379 InChIKey QYJVMWUHVCQMKP-CQJMVLFOSA-L Marvin 26.1 7 2026-09-18 -CPD0-2380 SMILE [O-][Te]([O-])=O O3Te -2 Marvin 26.1 7 2026-09-18 -CPD0-2380 InChI InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 O3Te -2 Marvin 26.1 7 2026-09-18 -CPD0-2380 InChIKey SITVSCPRJNYAGV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2381 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-18 -CPD0-2381 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-18 -CPD0-2381 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2383 SMILE Clc1nc[nH]c2ncnc12 C5H3ClN4 0 Marvin 26.1 7 2026-09-18 -CPD0-2383 InChI InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) C5H3ClN4 0 Marvin 26.1 7 2026-09-18 -CPD0-2383 InChIKey ZKBQDFAWXLTYKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2399 SMILE OCC(CO)(CO)[NH2+]CC([O-])=O C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD0-2399 InChI InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) C6H13NO5 0 Marvin 26.1 7 2026-09-18 -CPD0-2399 InChIKey SEQKRHFRPICQDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2400 SMILE Cn1cc(C[NH3+])c2c1[N-]C(=[NH2+])N=C2O C8H12N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-2400 InChI InChI=1S/C8H10N5O/c1-13-3-4(2-9)5-6(13)11-8(10)12-7(5)14/h3H,2,9H2,1H3,(H2-,10,11,12,14)/q-1/p+2 C8H12N5O 1 Marvin 26.1 7 2026-09-18 -CPD0-2400 InChIKey INWDUJRMYYPUEF-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD0-2413 SMILE CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O C10H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2413 InChI InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3 C10H11NO4 0 Marvin 26.1 7 2026-09-18 -CPD0-2413 InChIKey DVDUMIQZEUTAGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2414 SMILE CCC(=O)CO C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2414 InChI InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -CPD0-2414 InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2422 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-18 -CPD0-2422 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-18 -CPD0-2422 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2430 SMILE [Cl-].OCC[NH+](CCO)CCO C6H16ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-2430 InChI InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H C6H16ClNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-2430 InChIKey HHLJUSLZGFYWKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2458 SMILE [O-]C1=[NH+]C=CP([O-])(=O)N1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-2458 InChI InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)/p-1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-18 -CPD0-2458 InChIKey MMIJDRVRZBDRJA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2459 SMILE OCC[NH+](CCO)CCO C6H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD0-2459 InChI InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 C6H16NO3 1 Marvin 26.1 7 2026-09-18 -CPD0-2459 InChIKey GSEJCLTVZPLZKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD0-2460 SMILE OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H24O11 0 Marvin 26.1 7 2026-09-18 -CPD0-2460 InChI InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 C12H24O11 0 Marvin 26.1 7 2026-09-18 -CPD0-2460 InChIKey VQHSOMBJVWLPSR-JVCRWLNRSA-N Marvin 26.1 7 2026-09-18 -CPD0-2461 SMILE Nc1nc(O)[nH]c2ncnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-18 -CPD0-2461 InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-18 -CPD0-2461 InChIKey DRAVOWXCEBXPTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2462 SMILE [NH3+][C@H]1COC(=C1)C([O-])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD0-2462 InChI InChI=1S/C5H7NO3/c6-3-1-4(5(7)8)9-2-3/h1,3H,2,6H2,(H,7,8)/t3-/m1/s1 C5H7NO3 0 Marvin 26.1 7 2026-09-18 -CPD0-2462 InChIKey VFERKVPEPDAXQV-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -CPD0-2463 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2463 InChI InChI=1S/C5H10O10P2/c6-3-2(1-12-16(7,8)9)13-5-4(3)14-17(10,11)15-5/h2-6H,1H2,(H,10,11)(H2,7,8,9)/p-3/t2-,3-,4-,5-/m1/s1 C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2463 InChIKey OXGUIUWFXGIWNM-TXICZTDVSA-K Marvin 26.1 7 2026-09-18 -CPD0-2464 SMILE O[C@@H]1[C@@H](COC([O-])=NCCc2c[nH]c3ccccc23)O[C@H]([C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C21H21N7O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-2464 InChI InChI=1S/C21H22N7O6/c22-20-26-17-14(18(31)27-20)25-9-28(17)19-16(30)15(29)13(34-19)8-33-21(32)23-6-5-10-7-24-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,24,29-30H,5-6,8H2,(H3-,22,23,26,27,31,32)/q-1/p-1/t13-,15-,16-,19-/m1/s1 C21H21N7O6 -2 Marvin 26.1 7 2026-09-18 -CPD0-2464 InChIKey KJZSUYIUQQNFDN-NVQRDWNXSA-M Marvin 26.1 7 2026-09-18 -CPD0-2466 SMILE CC(=O)C(\O)=C(/O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2466 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h7-8H,2H2,1H3,(H2,9,10,11)/p-2/b5-4+ C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2466 InChIKey GCSBDMYNTBWBDK-SNAWJCMRSA-L Marvin 26.1 7 2026-09-18 -CPD0-2467 SMILE CC(=O)C(O)C(=O)COP([O-])([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2467 InChI InChI=1S/C5H9O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h5,8H,2H2,1H3,(H2,9,10,11)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-18 -CPD0-2467 InChIKey AKHNGSPNHAFBII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2468 SMILE CC(=O)C(O)C(O)(O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-2468 InChI InChI=1S/C5H11O8P/c1-3(6)4(7)5(8,9)2-13-14(10,11)12/h4,7-9H,2H2,1H3,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -CPD0-2468 InChIKey RKCAPQYKXONRSI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2471 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)[NH2+][*])C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 -CPD0-2472 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1O C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2472 InChI InChI=1S/C21H31N7O15P2/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(33)14(31)10(42-21)5-40-45(37,38)43-44(35,36)39-4-9-13(30)15(32)20(41-9)27-3-8(18(23)34)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-33H,1-2,4-5H2,(H2,23,34)(H,35,36)(H,37,38)(H2,22,24,25)/p-2/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H29N7O15P2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2472 InChIKey IDBZKGQRLBFUFQ-MTKBYBFRSA-L Marvin 26.1 7 2026-09-18 -CPD0-2474 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2474 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11+,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2474 InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-J Marvin 26.1 7 2026-09-18 -CPD0-2475 SMILE COC(=O)CCc1cccc(O)c1O C10H12O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2475 InChI InChI=1S/C10H12O4/c1-14-9(12)6-5-7-3-2-4-8(11)10(7)13/h2-4,11,13H,5-6H2,1H3 C10H12O4 0 Marvin 26.1 7 2026-09-18 -CPD0-2475 InChIKey KNMXKRHFQAZHRI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2476 SMILE Oc1cccc(CCc2ccccc2)c1O C14H14O2 0 Marvin 26.1 7 2026-09-18 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Marvin 26.1 7 2026-09-18 -CPD0-2480 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2480 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-18 -CPD0-2482 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 -CPD0-2482 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-18 -CPD0-2482 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-18 -CPD0-2483 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26N3O16 -3 Marvin 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C21H22N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD0-2515 InChI InChI=1S/C21H25N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14,28-29H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/p-3/t13-,14-/m0/s1 C21H22N3O8S -3 Marvin 26.1 7 2026-09-18 -CPD0-2515 InChIKey AELCICNFWFTRPE-KBPBESRZSA-K Marvin 26.1 7 2026-09-18 -CPD0-2516 SMILE OB1OB2OB(O)OB(O1)O2 B4H2O7 0 Marvin 26.1 7 2026-09-18 -CPD0-2516 InChI InChI=1S/B4H2O7/c5-1-7-3-9-2(6)10-4(8-1)11-3/h5-6H B4H2O7 0 Marvin 26.1 7 2026-09-18 -CPD0-2516 InChIKey XDVOLDOITVSJGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2517 SMILE O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++] H18Mo7O24 12 Marvin 26.1 7 2026-09-18 -CPD0-2517 InChI InChI=1S/7Mo.24H2O/h;;;;;;;24*1H2/q;6*+2;;;;;;;;;;;;;;;;;;;;;;;; H18Mo7O24 12 Marvin 26.1 7 2026-09-18 -CPD0-2517 InChIKey ZAVOHTXYHPZATR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2518 SMILE 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[O-]S(=O)(=O)CCCCc1ccccc1 C10H13O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2545 InChI InChI=1S/C10H14O3S/c11-14(12,13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,11,12,13)/p-1 C10H13O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2545 InChIKey PNLGRFATDRYEGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2546 SMILE CCCCCCCCCCS([O-])(=O)=O C10H21O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2546 InChI InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)/p-1 C10H21O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2546 InChIKey KVGOXGQSTGQXDD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2547 SMILE CCCCCCCCS([O-])(=O)=O C8H17O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2547 InChI InChI=1S/C8H18O3S/c1-2-3-4-5-6-7-8-12(9,10)11/h2-8H2,1H3,(H,9,10,11)/p-1 C8H17O3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2547 InChIKey WLGDAKIJYPIYLR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2549 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-2549 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-18 -CPD0-2549 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-18 -CPD0-2550 SMILE CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O C16H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2550 InChI InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+ C16H18N4O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2550 InChIKey FOQABOMYTOFLPZ-ISLYRVAYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2551 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2551 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-18 -CPD0-2551 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-18 -CPD0-2552 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-2552 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-2552 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -CPD0-2554 SMILE C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -CPD0-2554 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -CPD0-2554 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-18 -CPD0-2555 SMILE CC(C)C[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2555 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2555 InChIKey LESXFEZIFXFIQR-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -CPD0-2556 SMILE CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C20H16FO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2556 InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO3S -1 Marvin 26.1 7 2026-09-18 -CPD0-2556 InChIKey MLKXDPUZXIRXEP-MFOYZWKCSA-M Marvin 26.1 7 2026-09-18 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InChI=1S/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-6/t18-,21-,22-,23+,27-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-18 -CPD0-2558 InChIKey YDSDSXNAKPLRMX-SXQYHYLKSA-H Marvin 26.1 7 2026-09-18 -CPD0-2559 SMILE OC1=C(C=CC=CC1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2559 InChI InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-18 -CPD0-2559 InChIKey FIQAFBCVOCRLKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2560 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)cc(O)c1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-18 -CPD0-2560 InChI 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InChI=1S/C23H31N7O15P2/c1-10(31)23(36)13(44-22(17(23)34)30-9-28-14-18(24)26-8-27-20(14)30)7-42-47(39,40)45-46(37,38)41-6-12-15(32)16(33)21(43-12)29-4-2-3-11(5-29)19(25)35/h2,4-5,8-9,12-13,15-17,21-22,32-34,36H,3,6-7H2,1H3,(H2,25,35)(H,37,38)(H,39,40)(H2,24,26,27)/p-3/t12-,13-,15-,16-,17+,21-,22-,23-/m1/s1 C23H28N7O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2573 InChIKey LIYBTEOJPMOUCZ-SENCXQCDSA-K Marvin 26.1 7 2026-09-18 -CPD0-2575 SMILE [O-]C(=N)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O C9H7N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2575 InChI InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/p-1 C9H7N4O5 -1 Marvin 26.1 7 2026-09-18 -CPD0-2575 InChIKey WOCXQMCIOTUMJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2576 SMILE [O-][N+](=O)C1=N[N-]c2ccccc2C=C1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2576 InChI InChI=1S/C9H6N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6H/q-1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-18 -CPD0-2576 InChIKey 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C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-18 -CPD0-2581 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-18 -CPD0-2581 InChIKey MINDHVHHQZYEEK-DLURDGGASA-M Marvin 26.1 7 2026-09-18 -CPD0-2582 SMILE OC[C@H](O)CC=O C4H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2582 InChI InChI=1S/C4H8O3/c5-2-1-4(7)3-6/h2,4,6-7H,1,3H2/t4-/m1/s1 C4H8O3 0 Marvin 26.1 7 2026-09-18 -CPD0-2582 InChIKey CQSYGAZTCJHVFE-SCSAIBSYSA-N Marvin 26.1 7 2026-09-18 -CPD0-2583 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N8O21 -9 Marvin 26.1 7 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InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47+,48+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1 C63H112O42 0 Marvin 26.1 7 2026-09-18 -CPD0-2595 InChIKey ODLHGICHYURWBS-BSHKJPLBSA-N Marvin 26.1 7 2026-09-18 -CPD0-2596 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCC([O-])=NCCS C10H18N2O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-2596 InChI InChI=1S/C10H20N2O4S/c1-10(2,6-13)8(15)9(16)12-5-7(14)11-3-4-17/h8,13,15,17H,3-6H2,1-2H3,(H,11,14)(H,12,16)/p-2/t8-/m0/s1 C10H18N2O4S -2 Marvin 26.1 7 2026-09-18 -CPD0-2596 InChIKey YKYKPPNTDIEZES-QMMMGPOBSA-L Marvin 26.1 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InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 C15H23N3O3S 0 Marvin 26.1 7 2026-09-18 -CPD0-2599 InChIKey BWWVAEOLVKTZFQ-ISVUSNJMSA-N Marvin 26.1 7 2026-09-18 -CPD0-2600 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C([O-])=O C15H24N4O6S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2600 InChI InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 C15H24N4O6S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2600 InChIKey AVAACINZEOAHHE-VFZPANTDSA-N Marvin 26.1 7 2026-09-18 -CPD0-2601 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CC[NH2+]C4)C3=O)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2601 InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22H,1-4,6-7H2,(H5,21,23,24,26,29,32,33,34)/p-2/b8-5+/t10-,12-,18-/m1/s1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2601 InChIKey OTPQQGALQMDEDA-RUSDULHSSA-L Marvin 26.1 7 2026-09-18 -CPD0-2602 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2602 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2602 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-18 -CPD0-2603 SMILE CC(C)CCCC\C=C\C=C/C(/[O-])=N/C1C(C2OC(=O)C(N=C([O-])C(C)N=C([O-])C(CC3CNC(N)N3)N=C(O)CN=C(O)C(N=C(O)C(CO)N=C(O)C(N=C([O-])C(CC3CNC(=[NH2+])N3)N=C([O-])C(CCCNC([O-])=[NH2+])N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C(O)C(N=C(O)C2N=C1O)c1ccc(O)cc1)C(C)O)c1ccc(O)cc1)c1ccc(O)cc1)C(C)O)c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c1ccc(O)cc1)C(O)=O C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-18 -CPD0-2603 InChI InChI=1S/C106H135Cl3N26O31/c1-47(2)14-10-8-6-7-9-11-17-72(144)126-83-74(102(162)163)86-84(135-100(83)160)101(161)133-77(51-18-27-59(139)28-19-51)96(156)123-66(15-12-36-110)89(149)127-76(50(5)138)95(155)131-79(53-22-31-61(141)32-23-53)99(159)132-78(52-20-29-60(140)30-21-52)98(158)128-75(49(4)137)94(154)122-67(16-13-37-114-106(113)165)88(148)124-69(42-58-44-117-105(112)120-58)91(151)129-80(55-26-35-71(143)63(107)38-55)97(157)125-70(46-136)92(152)130-81(56-39-64(108)85(146)65(109)40-56)93(153)115-45-73(145)121-68(41-57-43-116-104(111)119-57)90(150)118-48(3)87(147)134-82(103(164)166-86)54-24-33-62(142)34-25-54/h7,9,11,17-35,38-40,47-50,57-58,66-70,74-84,86,104,116,119,136-143,146H,6,8,10,12-16,36-37,41-46,110-111H2,1-5H3,(H,115,153)(H,118,150)(H,121,145)(H,122,154)(H,123,156)(H,124,148)(H,125,157)(H,126,144)(H,127,149)(H,128,158)(H,129,151)(H,130,152)(H,131,155)(H,132,159)(H,133,161)(H,134,147)(H,135,160)(H,162,163)(H3,112,117,120)(H3,113,114,165)/p-8/b9-7+,17-11- C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-18 -CPD0-2603 InChIKey AHVMBWOYNNJENM-VBZZJEHLSA-F Marvin 26.1 7 2026-09-18 -CPD0-2604 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=NC2=C([O-])CCC2=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]2[C@@H](OP([O-])(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)CC3C(=C)CCCC3(C)C)C([O-])=O)O[C@H](C([O-])=N)[C@@](C)(O)[C@@H]2OC([O-])=N)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C69H100N5O35P -8 Marvin 26.1 7 2026-09-18 -CPD0-2604 InChI InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/p-8/b20-12+,29-19+/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1 C69H100N5O35P -8 Marvin 26.1 7 2026-09-18 -CPD0-2604 InChIKey CJEVNOPGHRTYFE-ANXIEQJKSA-F Marvin 26.1 7 2026-09-18 -CPD0-2605 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-18 -CPD0-2605 InChI InChI=1S/C78H82Cl3N9O24/c1-31(2)20-46(83-5)70(101)88-61-63(96)36-11-18-50(44(80)22-36)110-52-24-38-25-53(67(52)114-77-68(66(99)65(98)54(30-91)112-77)113-56-29-78(4,69(100)32(3)109-56)90-40-15-8-34(9-16-40)33-6-13-39(79)14-7-33)111-51-19-12-37(23-45(51)81)64(97)62-75(106)87-60(76(107)108)43-26-41(92)27-49(94)57(43)42-21-35(10-17-48(42)93)58(72(103)89-62)86-73(104)59(38)85-71(102)47(28-55(82)95)84-74(61)105/h6-19,21-27,31-32,46-47,54,56,58-66,68-69,77,83,90-94,96-100H,20,28-30H2,1-5H3,(H2,82,95)(H,84,105)(H,85,102)(H,86,104)(H,87,106)(H,88,101)(H,89,103)(H,107,108)/p-7/t32-,46+,47-,54+,56-,58+,59?,60?,61?,62?,63+,64+,65+,66-,68+,69+,77-,78-/m0/s1 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-18 -CPD0-2605 InChIKey NMUWIHRAGAMWPU-MDQYRELBSA-G Marvin 26.1 7 2026-09-18 -CPD0-2606 SMILE COC(=O)[C@H]1[NH+]=C([O-])[C@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@H](N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12 C95H107N8O44 -3 Marvin 26.1 7 2026-09-18 -CPD0-2606 InChI InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/p-3/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1 C95H107N8O44 -3 Marvin 26.1 7 2026-09-18 -CPD0-2606 InChIKey VUOPFFVAZTUEGW-FBMDODLCSA-K Marvin 26.1 7 2026-09-18 -CPD0-2607 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=NCCCC[NH3+])c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-18 -CPD0-2607 InChI InChI=1S/C83H93Cl4N11O24/c1-35(2)22-51(90-5)75(109)96-66-68(104)39-10-18-55(49(86)25-39)118-57-27-41-28-58(72(57)122-82-73(71(107)70(106)59(33-99)120-82)121-61-32-83(4,74(108)36(3)117-61)98-42-12-14-44(15-13-42)116-34-37-8-16-47(84)48(85)23-37)119-56-19-11-40(26-50(56)87)69(105)67-81(115)95-65(77(111)91-21-7-6-20-88)46-29-43(100)30-54(102)62(46)45-24-38(9-17-53(45)101)63(78(112)97-67)94-79(113)64(41)93-76(110)52(31-60(89)103)92-80(66)114/h8-19,23-30,35-36,51-52,59,61,63-71,73-74,82,90,98-102,104-108H,6-7,20-22,31-34,88H2,1-5H3,(H2,89,103)(H,91,111)(H,92,114)(H,93,110)(H,94,113)(H,95,115)(H,96,109)(H,97,112)/p-4/t36-,51+,52-,59+,61-,63+,64?,65?,66?,67?,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-18 -CPD0-2607 InChIKey HERRJAUQAVVPSJ-ZSIKAKOMSA-J Marvin 26.1 7 2026-09-18 -CPD0-2608 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-2608 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-18 -CPD0-2608 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-18 -CPD0-2609 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2609 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-2609 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-18 -CPD0-2610 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2610 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-18 -CPD0-2610 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-18 -CPD0-2611 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C([O-])=O C17H25N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD0-2611 InChI InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 C17H25N3O5S 0 Marvin 26.1 7 2026-09-18 -CPD0-2611 InChIKey DMJNNHOOLUXYBV-PQTSNVLCSA-N Marvin 26.1 7 2026-09-18 -CPD0-2613 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccc(cc3)-c3cnco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2613 InChI InChI=1S/C22H19N7O6S2/c1-34-27-15(13-9-37-22(23)25-13)18(30)26-16-19(31)29-17(21(32)33)12(8-36-20(16)29)7-28-4-2-11(3-5-28)14-6-24-10-35-14/h2-6,9-10,16,20H,7-8H2,1H3,(H3-,23,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-18 -CPD0-2613 InChIKey IWIVCNVLSKNJJS-VLMZJYNESA-N Marvin 26.1 7 2026-09-18 -CPD0-2614 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD0-2614 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-18 -CPD0-2614 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-18 -CPD0-2615 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCC1=C(N2[C@H](SC1)[C@H](N=C([O-])C(CCCC[NH3+])N=C([O-])CC[C@H](N=C([O-])[C@@H](C)N=C(C)O)C([O-])=O)C2=O)C([O-])=O)N=C([O-])CC[C@H](N=C(C)[O-])C([O-])=O)C([O-])=O C40H50N10O17S -10 Marvin 26.1 7 2026-09-18 -CPD0-2615 InChI InChI=1S/C40H60N10O17S/c1-17(42-20(4)51)32(56)48-26(39(64)65)12-14-27(53)46-23(8-6-7-15-41)34(58)49-29-35(59)50-30(40(66)67)22(16-68-36(29)50)9-10-24(33(57)43-18(2)31(55)44-19(3)37(60)61)47-28(54)13-11-25(38(62)63)45-21(5)52/h17-19,23-26,29,36H,6-16,41H2,1-5H3,(H,42,51)(H,43,57)(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)(H,49,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/p-10/t17-,18+,19+,23?,24+,25+,26+,29-,36-/m1/s1 C40H50N10O17S -10 Marvin 26.1 7 2026-09-18 -CPD0-2615 InChIKey PGHIEZVBWKDWSA-SQPYPEPOSA-D Marvin 26.1 7 2026-09-18 -CPD0-2617 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2617 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-2617 InChIKey ZOSQFDVXNQFKBY-LPGAPTBISA-K Marvin 26.1 7 2026-09-18 -CPD0-2624 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2624 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-18 -CPD0-2624 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2628 SMILE CS(=O)(=O)OCCN(CCBr)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCCO C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-18 -CPD0-2628 InChI InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)/p-1 C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-18 -CPD0-2628 InChIKey AZICEEZSDKZDHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-2629 SMILE CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 C27H42NO2 1 Marvin 26.1 7 2026-09-18 -CPD0-2629 InChI 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26.1 7 2026-09-18 -CPD0-2701 InChI InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-2/t5-,7+,8+,9+,10+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -CPD0-2701 InChIKey KBGAYAKRZNYFFG-BOHATCBPSA-L Marvin 26.1 7 2026-09-18 -CPD0-2705 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 -CPD0-2705 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)12(5(2-17)27-13(8)22)29-14-7(15)10(20)9(19)6(28-14)3-26-30(23,24)25/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-18 -CPD0-2705 InChIKey ODQCCOQWIPTREB-UEVOBBHASA-L Marvin 26.1 7 2026-09-18 -CPD0-341 SMILE [O-]C(=N)CCCC[C@@H](CCS)SC(=O)CCC([O-])=O C12H19NO4S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-341 InChI InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/p-2/t9-/m0/s1 C12H19NO4S2 -2 Marvin 26.1 7 2026-09-18 -CPD0-341 InChIKey RJCJWONCSKSHES-VIFPVBQESA-L Marvin 26.1 7 2026-09-18 -CPD0-441 SMILE ON(CCCP(O)([O-])=O)C=O C4H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-441 InChI InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-18 -CPD0-441 InChIKey GJXWDTUCERCKIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD0-621 SMILE [Fe+3].CC([O-])=N[C@@H](CCCN(O)C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)N(O)CCC[C@@H]1[NH+]=C([O-])[C@H](CCCN(O)C(=O)\C=C(/C)CCO)N=C1[O-] C35H54FeN6O13 1 Marvin 26.1 7 2026-09-18 -CPD0-621 InChI InChI=1S/C35H56N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q;+3/p-2/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 C35H54FeN6O13 1 Marvin 26.1 7 2026-09-18 -CPD0-621 InChIKey CNQOFHQPFCWVMD-DWZMLRRXSA-L Marvin 26.1 7 2026-09-18 -CPD0-881 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD0-881 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-18 -CPD0-881 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-18 -CPD0-882 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -CPD0-882 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-18 -CPD0-882 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-18 -CPD0-888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -CPD0-888 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-18 -CPD0-888 InChIKey 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C14H18N7O9S -1 Marvin 26.1 7 2026-09-18 -CPD0-914 InChIKey KTRGZECBMWZBNK-UFIIOMENSA-M Marvin 26.1 7 2026-09-18 -CPD0-915 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C14H18N6O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-915 InChI InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H18N6O10P -1 Marvin 26.1 7 2026-09-18 -CPD0-915 InChIKey QPBSGQWTJLPZNF-VWJPMABRSA-M Marvin 26.1 7 2026-09-18 -CPD0-916 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-916 InChI InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/p-1/t6-,8+,11+,12+,15+/m0/s1 C15H20N6O9P -1 Marvin 26.1 7 2026-09-18 -CPD0-916 InChIKey KMYVNAQFBILXBR-WXGITVOHSA-M Marvin 26.1 7 2026-09-18 -CPD0-918 SMILE [NH3+][C@H](CC1=NCN=C1)C([O-])=NO C6H10N4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-918 InChI InChI=1S/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2,5,12H,1,3,7H2,(H,10,11)/t5-/m1/s1 C6H10N4O2 0 Marvin 26.1 7 2026-09-18 -CPD0-918 InChIKey RCIFJSWDJGTKKQ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -CPD0-919 SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2c[n-]c3c([O-])ncnc23)[C@@H](O)[C@H]1O C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-919 InChI InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-18 -CPD0-919 InChIKey GKBLKKRZILWFNP-KEOHHSTQSA-K Marvin 26.1 7 2026-09-18 -CPD0-920 SMILE CN=C1NC(=O)C(O1)[C@H](C)c1c[nH]c2ccccc12 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-920 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12?/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-18 -CPD0-920 InChIKey GNTVWGDQPXCYBV-SZSXPDSJSA-N Marvin 26.1 7 2026-09-18 -CPD0-921 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 -CPD0-922 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(F)c12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-922 InChI InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -CPD0-922 InChIKey DEBQMEYEKKWIKC-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -CPD0-923 SMILE [NH3+][C@@H](Cc1ccc(O)c(F)c1)C([O-])=O C9H10FNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-923 InChI InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10FNO3 0 Marvin 26.1 7 2026-09-18 -CPD0-923 InChIKey VIIAUOZUUGXERI-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -CPD0-925 SMILE [NH3+]C(C([O-])=O)c1ccc(O)cn1 C7H8N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-925 InChI InChI=1S/C7H8N2O3/c8-6(7(11)12)5-2-1-4(10)3-9-5/h1-3,6,10H,8H2,(H,11,12) C7H8N2O3 0 Marvin 26.1 7 2026-09-18 -CPD0-925 InChIKey KKLXYYOAHZVZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD0-929 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-929 InChI InChI=1S/C117H214N2O45P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(132)153-83(66-60-54-48-42-35-29-23-17-11-5)72-96(134)157-110-98(119-92(130)71-82(65-59-53-47-41-34-28-22-16-10-4)152-93(131)67-61-55-49-43-36-30-24-18-12-6)111(150-78-89-100(136)109(156-95(133)70-81(124)64-58-52-46-40-33-27-21-15-9-3)97(112(154-89)164-166(147,148)149)118-91(129)69-80(123)63-57-51-45-39-32-26-20-14-8-2)155-90(108(110)163-165(144,145)146)79-151-116(114(140)141)74-88(160-117(115(142)143)73-84(125)99(135)105(161-117)86(127)76-121)107(106(162-116)87(128)77-122)159-113-103(139)101(137)102(138)104(158-113)85(126)75-120/h80-90,97-113,120-128,135-139H,7-79H2,1-6H3,(H,118,129)(H,119,130)(H,140,141)(H,142,143)(H2,144,145,146)(H2,147,148,149)/p-8/t80-,81-,82-,83-,84-,85+,86-,87-,88-,89-,90-,97-,98-,99-,100-,101+,102+,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,116-,117-/m1/s1 C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-929 InChIKey HPDZKCJEWNZSML-YOZKHJKSSA-F Marvin 26.1 7 2026-09-18 -CPD0-930 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-930 InChI InChI=1S/C124H226N2O51P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)164-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)168-115-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)163-95(140)67-61-55-49-43-36-30-24-18-12-6)117(161-79-91-102(145)114(167-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(165-91)177-179(158,159)160)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)166-92(113(115)176-178(155,156)157)80-162-123(121(151)152)74-90(173-124(122(153)154)73-85(133)101(144)110(174-124)88(136)77-129)112(111(175-123)89(137)78-130)171-120-107(150)116(106(149)109(170-120)87(135)76-128)172-119-105(148)103(146)104(147)108(169-119)86(134)75-127/h81-92,99-120,127-137,144-150H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,151,152)(H,153,154)(H2,155,156,157)(H2,158,159,160)/p-8/t81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,99-,100-,101-,102-,103+,104+,105+,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116+,117-,118-,119+,120-,123-,124-/m1/s1 C124H218N2O51P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-930 InChIKey HHPCMWTVGVTYIC-VEFKZDEZSA-F Marvin 26.1 7 2026-09-18 -CPD0-932 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-932 InChI InChI=1S/C130H236N2O56P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)173-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)178-119-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)172-97(147)67-61-55-49-43-36-30-24-18-12-6)122(170-80-93-105(153)118(177-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(175-93)188-190(167,168)169)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)176-94(117(119)187-189(164,165)166)81-171-129(127(160)161)74-91(184-130(128(162)163)73-86(140)103(151)114(185-130)89(143)77-135)116(115(186-129)90(144)78-136)181-125-110(158)121(109(157)112(179-125)87(141)75-133)183-126-111(159)120(108(156)113(180-126)88(142)76-134)182-124-107(155)106(154)104(152)92(79-137)174-124/h82-94,101-126,133-144,151-159H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)/p-8/t82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110+,111+,112-,113-,114-,115-,116-,117-,118-,119-,120+,121+,122-,123-,124-,125-,126+,129-,130-/m1/s1 C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-18 -CPD0-932 InChIKey UMRPQNDYTAXFNB-YQSJXLRCSA-F Marvin 26.1 7 2026-09-18 -CPD0-933 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-933 InChI InChI=1S/C130H237N2O59P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(148)175-85(66-60-54-48-42-35-29-23-17-11-5)72-100(150)180-118-102(132-96(146)71-84(65-59-53-47-41-34-28-22-16-10-4)174-97(147)67-61-55-49-43-36-30-24-18-12-6)122(172-80-93-105(153)117(179-99(149)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(123(177-93)191-194(169,170)171)131-95(145)69-82(138)63-57-51-45-39-32-26-20-14-8-2)178-94(116(118)189-192(163,164)165)81-173-129(127(159)160)74-91(186-130(128(161)162)73-86(140)103(151)112(187-130)88(142)76-134)115(114(188-129)90(144)78-136)183-126-110(158)120(121(190-193(166,167)168)113(182-126)89(143)77-135)185-125-109(157)119(108(156)111(181-125)87(141)75-133)184-124-107(155)106(154)104(152)92(79-137)176-124/h82-94,101-126,133-144,151-158H,7-81H2,1-6H3,(H,131,145)(H,132,146)(H,159,160)(H,161,162)(H2,163,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106+,107-,108-,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119+,120-,121-,122-,123-,124-,125+,126-,129-,130-/m1/s1 C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-933 InChIKey GBPUUSBSBGYHGL-BHDWKBLFSA-D Marvin 26.1 7 2026-09-18 -CPD0-934 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-934 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132+,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-18 -CPD0-934 InChIKey QHKUHEQURQLSFA-OKLJQYPQSA-D Marvin 26.1 7 2026-09-18 -CPD0-935 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 -CPD0-935 InChI InChI=1S/C137H250N2O68P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)189-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)194-123-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)188-99(155)67-61-55-49-43-36-30-24-18-12-6)128(186-81-95-107(161)122(193-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(191-95)207-211(182,183)184)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)192-96(121(123)204-208(173,174)175)82-187-136(134(169)170)74-93(201-137(135(171)172)73-87(147)105(159)116(202-137)89(149)76-141)120(119(203-136)91(151)78-143)198-132-113(167)124(126(205-209(176,177)178)117(196-132)90(150)77-142)200-133-114(168)125(199-131-112(166)108(162)106(160)94(79-144)190-131)127(206-210(179,180)181)118(197-133)92(152)80-185-130-111(165)109(163)110(164)115(195-130)88(148)75-140/h83-96,103-133,140-152,159-168H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,169,170)(H,171,172)(H2,173,174,175)(H2,176,177,178)(H2,179,180,181)(H2,182,183,184)/p-12/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133+,136-,137-/m1/s1 C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-18 -CPD0-935 InChIKey PGWHDOSYAOIVFB-QGXZZZLVSA-B Marvin 26.1 7 2026-09-18 -CPD0-936 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H248N2O73P4 -12 Marvin 26.1 7 2026-09-18 -CPD0-936 InChI InChI=1S/C143H260N2O73P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-102(162)199-87(66-60-54-48-42-35-29-23-17-11-5)72-104(164)205-128-106(145-100(160)71-86(65-59-53-47-41-34-28-22-16-10-4)198-101(161)67-61-55-49-43-36-30-24-18-12-6)133(195-82-97-110(168)127(204-103(163)70-85(152)64-58-52-46-40-33-27-21-15-9-3)105(134(201-97)218-222(191,192)193)144-99(159)69-84(151)63-57-51-45-39-32-26-20-14-8-2)203-98(126(128)215-219(182,183)184)83-197-142(140(178)179)74-94(212-143(141(180)181)73-88(153)107(165)121(213-143)90(155)76-147)125(124(214-142)92(157)78-149)209-138-118(176)129(131(216-220(185,186)187)122(207-138)91(156)77-148)211-139-119(177)130(210-137-117(175)112(170)109(167)96(202-137)81-196-135-115(173)111(169)108(166)95(79-150)200-135)132(217-221(188,189)190)123(208-139)93(158)80-194-136-116(174)113(171)114(172)120(206-136)89(154)75-146/h84-98,105-139,146-158,165-177H,7-83H2,1-6H3,(H,144,159)(H,145,160)(H,178,179)(H,180,181)(H2,182,183,184)(H2,185,186,187)(H2,188,189,190)(H2,191,192,193)/p-12/t84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,97-,98-,105-,106-,107-,108+,109-,110-,111+,112+,113+,114+,115-,116+,117-,118+,119+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135+,136+,137-,138-,139+,142-,143-/m1/s1 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InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1 C40H56 0 Marvin 26.1 7 2026-09-18 -CPD1F-118 InChIKey ANVAOWXLWRTKGA-NTXLUARGSA-N Marvin 26.1 7 2026-09-18 -CPD1F-119 SMILE C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD1F-119 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD1F-119 InChIKey KBPHJBAIARWVSC-RGZFRNHPSA-N Marvin 26.1 7 2026-09-18 -CPD1F-120 SMILE 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CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD1F-128 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -CPD1F-128 InChIKey ONVABDHFQKWOSV-HPUSYDDDSA-N Marvin 26.1 7 2026-09-18 -CPD1F-129 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56 0 Marvin 26.1 7 2026-09-18 -CPD1F-129 InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ C40H56 0 Marvin 26.1 7 2026-09-18 -CPD1F-129 InChIKey OENHQHLEOONYIE-JLTXGRSLSA-N Marvin 26.1 7 2026-09-18 -CPD1F-130 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD1F-130 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H56O2 0 Marvin 26.1 7 2026-09-18 -CPD1F-130 InChIKey JKQXZKUSFCKOGQ-QAYBQHTQSA-N Marvin 26.1 7 2026-09-18 -CPD1F-131 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-131 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-131 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-18 -CPD1F-132 SMILE C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD1F-132 InChI InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-18 -CPD1F-132 InChIKey NIKHGUQULKYIGE-OTCXFQBHSA-M Marvin 26.1 7 2026-09-18 -CPD1F-133 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD1F-133 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-18 -CPD1F-133 InChIKey SZCBXWMUOPQSOX-WVJDLNGLSA-N Marvin 26.1 7 2026-09-18 -CPD1F-134 SMILE 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InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-18 -CPD1F-138 InChIKey ZCTUNYRXJKLWPY-LLCOKINKSA-M Marvin 26.1 7 2026-09-18 -CPD1F-139 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-18 -CPD1F-139 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-18 -CPD1F-139 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-18 -CPD1F-140 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD1F-140 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-18 -CPD1F-140 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-18 -CPD1F-2 SMILE CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-2 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-2 InChIKey GEWDNTWNSAZUDX-WQMVXFAESA-N Marvin 26.1 7 2026-09-18 -CPD1F-4 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)CC(O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-4 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22?,25-/m1/s1 C25H34O3 0 Marvin 26.1 7 2026-09-18 -CPD1F-4 InChIKey MFDUGTOOXGORRX-ORGLZDQCSA-N Marvin 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InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 -CPD1F-431 InChIKey QFSDWLPMRWDFID-CSNYLUTCSA-N Marvin 26.1 7 2026-09-18 -CPD1F-437 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD1F-437 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-18 -CPD1F-437 InChIKey OVSQVDMCBVZWGM-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 -CPD1F-453 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -CPD1F-453 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -CPD1F-453 InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-M Marvin 26.1 7 2026-09-18 -CPD1F-461 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-18 -CPD1F-461 InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-18 -CPD1F-461 InChIKey SOSLMHZOJATCCP-AEIZVZFYSA-M Marvin 26.1 7 2026-09-18 -CPD1F-462 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-18 -CPD1F-462 InChI InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-18 -CPD1F-462 InChIKey PUPKKEQDLNREIM-QNSQPKOQSA-N Marvin 26.1 7 2026-09-18 -CPD1F-766 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD1F-766 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-18 -CPD1F-766 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-18 -CPD1F-84 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-18 -CPD1F-84 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-18 -CPD1F-84 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-18 -CPD1F-86 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-18 -CPD1F-86 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-18 -CPD1F-86 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-18 -CPD1F-90 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD1F-90 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-18 -CPD1F-90 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -CPD1F-95 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-18 -CPD1F-95 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-18 -CPD1F-95 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-18 -CPD1F-96 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-18 -CPD1F-96 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-18 -CPD1F-96 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-18 -CPD1F-97 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD1F-97 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-18 -CPD1F-97 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-18 -CPD1F-98 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-18 -CPD1F-98 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H60 0 Marvin 26.1 7 2026-09-18 -CPD1F-98 InChIKey BIWLELKAFXRPDE-WTXAYMOSSA-N Marvin 26.1 7 2026-09-18 -CPD1G-0 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-18 -CPD1G-0 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-18 -CPD1G-0 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-18 -CPD1G-1 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -CPD1G-1 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-18 -CPD1G-1 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-18 -CPD1G-105 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C126H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-105 InChI InChI=1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1 C126H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-105 InChIKey PJQBWOHRXQEQKM-RRWWVROBSA-M Marvin 26.1 7 2026-09-18 -CPD1G-106 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H236O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-106 InChI InChI=1S/C127H237O12P/c1-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-47-53-59-65-71-77-101-118(126(132)136-107-122-123(129)124(130)125(131)127(138-122)139-140(133,134)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)120(128)102-78-72-66-60-54-48-43-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-45-42-49-55-61-67-73-79-103-121(135-13)116(12)99-75-69-63-57-51-44-40-31-29-27-25-23-21-19-17-15-2/h86,88,90,92,94,96,104,115-125,127-131H,14-85,87,89,91,93,95,97-103,105-107H2,1-13H3,(H,133,134)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,120-,121?,122-,123-,124+,125+,127-/m1/s1 C127H236O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-106 InChIKey GQSQYUYELIDBDZ-YFMHTUOESA-M Marvin 26.1 7 2026-09-18 -CPD1G-107 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-107 InChI InChI=1S/C127H235O12P/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-102-119(126(133)136-108-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-106-105-115(10)98-86-97-114(9)96-85-95-113(8)94-84-93-112(7)92-83-91-111(6)90-82-89-110(5)88-81-87-109(3)4)121(129)104-80-74-68-62-56-50-42-38-35-36-40-46-52-58-64-70-76-100-117-107-118(117)101-77-71-65-59-53-47-43-44-49-55-61-67-73-79-103-120(128)116(11)99-75-69-63-57-51-45-39-29-27-25-23-21-19-17-15-13-2/h87,89,91,93,95,97,105,116-119,121-125,127,129-132H,12-86,88,90,92,94,96,98-104,106-108H2,1-11H3,(H,134,135)/p-1/b110-89+,111-91+,112-93+,113-95+,114-97+,115-105+/t116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-107 InChIKey FTCCDGNTXYYXNP-RPCFBLFISA-M Marvin 26.1 7 2026-09-18 -CPD1G-108 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-108 InChI InChI=1S/C127H235O12P/c1-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-47-53-59-65-71-77-101-118(126(133)136-107-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)121(129)103-79-73-67-61-55-49-43-41-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-44-40-42-48-54-60-66-72-78-102-120(128)116(12)99-75-69-63-57-51-45-38-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-119,121-125,127,129-132H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,134,135)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-18 -CPD1G-108 InChIKey AZSAIEGAPPSBOH-UDBUZGKZSA-M Marvin 26.1 7 2026-09-18 -CPD1G-120 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -CPD1G-120 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-18 -CPD1G-120 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-18 -CPD1G-121 SMILE CC([O-])=N[C@@H](CSC=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 -CPD1G-121 InChI InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H28N2O13S -2 Marvin 26.1 7 2026-09-18 -CPD1G-121 InChIKey JFPVMCRFDBEEHF-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 -CPD1G-124 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C62H112N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD1G-124 InChI InChI=1S/C62H112N5O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-26-31-36-41-51-46-53(51)43-38-33-28-24-25-29-34-39-44-54-47-52(54)42-37-32-27-22-19-16-13-11-14-17-20-23-30-35-40-45-56(68)75-76(71,72)73-48-55-58(69)59(70)62(74-55)67-50-66-57-60(63)64-49-65-61(57)67/h49-55,58-59,62,69-70H,2-48H2,1H3,(H,71,72)(H2,63,64,65)/t51?,52?,53?,54?,55-,58-,59-,62-/m1/s1 C62H112N5O8P 0 Marvin 26.1 7 2026-09-18 -CPD1G-124 InChIKey WEZKVQUDSKEODW-VMDFNRFRSA-N Marvin 26.1 7 2026-09-18 -CPD1G-130 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C27H38N4O14S -2 Marvin 26.1 7 2026-09-18 -CPD1G-130 InChI InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/p-2/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 C27H38N4O14S -2 Marvin 26.1 7 2026-09-18 -CPD1G-130 InChIKey DUKFQTJTBSIGQL-JHRDNDSMSA-L Marvin 26.1 7 2026-09-18 -CPD1G-1344 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H172O13 0 Marvin 26.1 7 2026-09-18 -CPD1G-1344 InChI InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H172O13 0 Marvin 26.1 7 2026-09-18 -CPD1G-1344 InChIKey HASPJLRXBAGTID-BGZCIIMLSA-N Marvin 26.1 7 2026-09-18 -CPD1G-1345 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1345 InChI InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1345 InChIKey BRQKYADGWZGFAR-ZVNWTMLTSA-N Marvin 26.1 7 2026-09-18 -CPD1G-1346 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H190O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1346 InChI InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H190O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1346 InChIKey AMROMUFVHNPOEQ-BZZONOHYSA-N Marvin 26.1 7 2026-09-18 -CPD1G-1353 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1353 InChI InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1353 InChIKey WPVQFTORCFMMCP-WBSUMZSHSA-N Marvin 26.1 7 2026-09-18 -CPD1G-1354 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1354 InChI InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-18 -CPD1G-1354 InChIKey ZHIKIEYTXXJMOG-UQWWGAJESA-N Marvin 26.1 7 2026-09-18 -CPD1G-1531 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C83H159O7 0 Marvin 26.1 7 2026-09-18 -CPD1G-1532 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C90H175O8 0 Marvin 26.1 7 2026-09-18 -CPD1G-1533 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H177O8 0 Marvin 26.1 7 2026-09-18 -CPD1G-1534 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8 0 Marvin 26.1 7 2026-09-18 -CPD1G-1535 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8 0 Marvin 26.1 7 2026-09-18 -CPD1G-159 SMILE CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O C10H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -CPD1G-159 InChI InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11BrN2O2 0 Marvin 26.1 7 2026-09-18 -CPD1G-159 InChIKey AHEWZZJEDQVLOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD1G-185 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=O C15H17N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD1G-185 InChI InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/p-2/t11-/m0/s1 C15H17N3O5S -2 Marvin 26.1 7 2026-09-18 -CPD1G-185 InChIKey OCWISULNZLQXBL-NSHDSACASA-L Marvin 26.1 7 2026-09-18 -CPD1G-2 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -CPD1G-2 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-18 -CPD1G-2 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-18 -CPD1G-204 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C69H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-204 InChI InChI=1S/C69H128N5O9P/c1-4-5-6-7-8-9-10-11-12-14-19-24-29-34-39-44-49-58(2)61(80-3)52-47-42-37-32-27-22-18-17-21-26-31-36-41-46-51-60-54-59(60)50-45-40-35-30-25-20-15-13-16-23-28-33-38-43-48-53-63(75)83-84(78,79)81-55-62-65(76)66(77)69(82-62)74-57-73-64-67(70)71-56-72-68(64)74/h56-62,65-66,69,76-77H,4-55H2,1-3H3,(H,78,79)(H2,70,71,72)/t58?,59?,60?,61?,62-,65-,66-,69-/m1/s1 C69H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-204 InChIKey PKNCKRDTNMPDGF-DWUGNXIESA-N Marvin 26.1 7 2026-09-18 -CPD1G-252 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C70H130N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-252 InChI InChI=1S/C70H130N5O9P/c1-5-6-7-8-9-10-11-12-13-15-19-25-30-35-40-45-50-59(3)62(81-4)52-47-42-37-32-27-22-18-20-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-16-14-17-23-28-33-38-43-48-53-64(76)84-85(79,80)82-55-63-66(77)67(78)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-63,66-67,70,77-78H,5-55H2,1-4H3,(H,79,80)(H2,71,72,73)/t58?,59?,60?,61?,62?,63-,66-,67-,70-/m1/s1 C70H130N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-252 InChIKey GFCMIDIMFCTAQL-ANSBXWRMSA-N Marvin 26.1 7 2026-09-18 -CPD1G-277 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G-277 InChI InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G-277 InChIKey FHLYYFPJDVYWQH-CPIGOPAHSA-I Marvin 26.1 7 2026-09-18 -CPD1G-332 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD1G-332 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-18 -CPD1G-332 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-18 -CPD1G-360 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-360 InChI InChI=1S/C70H128N5O9P/c1-3-4-5-6-7-8-9-10-11-15-20-25-30-35-40-45-50-59(2)62(76)53-48-43-38-33-28-23-19-18-22-27-32-37-42-47-52-61-55-60(61)51-46-41-36-31-26-21-16-13-12-14-17-24-29-34-39-44-49-54-64(77)84-85(80,81)82-56-63-66(78)67(79)70(83-63)75-58-74-65-68(71)72-57-73-69(65)75/h57-61,63,66-67,70,78-79H,3-56H2,1-2H3,(H,80,81)(H2,71,72,73)/t59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-360 InChIKey YUEXMKVVZQWYDU-QFAWNILUSA-N Marvin 26.1 7 2026-09-18 -CPD1G-408 SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-408 InChI InChI=1S/C70H128N5O9P/c1-4-5-6-7-8-9-10-11-14-20-25-30-35-40-45-50-59(3)62(76)52-47-42-37-32-27-22-18-17-19-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-15-12-13-16-23-28-33-38-43-48-53-64(77)84-85(80,81)82-55-63-66(78)67(79)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-61,63,66-67,70,78-79H,4-55H2,1-3H3,(H,80,81)(H2,71,72,73)/t58?,59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-18 -CPD1G-408 InChIKey LFSDBMUVWSIWPX-DYJPECKTSA-N Marvin 26.1 7 2026-09-18 -CPD1G-567 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G-567 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G-567 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-18 -CPD1G-69 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H68O9P -1 Marvin 26.1 7 2026-09-18 -CPD1G-69 InChI InChI=1S/C41H69O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,27,37-45H,9-14,16,18,20,22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b31-17+,32-19+,33-21+,34-23+,35-25+,36-27+/t37-,38-,39+,40+,41-/m1/s1 C41H68O9P -1 Marvin 26.1 7 2026-09-18 -CPD1G-69 InChIKey KNRYHIZEERVTPD-IEVNQIKVSA-M Marvin 26.1 7 2026-09-18 -CPD1G-768 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H171O16P -2 Marvin 26.1 7 2026-09-18 -CPD1G-768 InChI InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/p-2/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H171O16P -2 Marvin 26.1 7 2026-09-18 -CPD1G-768 InChIKey GXOBNDAJNVBERI-BGZCIIMLSA-L Marvin 26.1 7 2026-09-18 -CPD1G-771 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-771 InChI InChI=1S/C97H189O17P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(105)110-79-87-89(99)91(101)93(103)96(112-87)114-97-94(104)92(102)90(100)88(113-97)80-111-115(106,107)108)85(98)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(109-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-104H,5-80H2,1-4H3,(H2,106,107,108)/p-2/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-771 InChIKey NYSGJFYKJQFMRN-ZVNWTMLTSA-L Marvin 26.1 7 2026-09-18 -CPD1G-772 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H189O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-772 InChI InChI=1S/C98H191O17P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(106)111-79-88-90(100)92(102)94(104)97(113-88)115-98-95(105)93(103)91(101)89(114-98)80-112-116(107,108)109)86(99)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(110-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-105H,6-80H2,1-5H3,(H2,107,108,109)/p-2/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H189O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-772 InChIKey XLNAXSPACRJUAD-BZZONOHYSA-L Marvin 26.1 7 2026-09-18 -CPD1G-773 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-773 InChI InChI=1S/C98H189O17P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(107)111-80-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)81-112-116(108,109)110)87(100)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(99)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-98,100-106H,4-81H2,1-3H3,(H2,108,109,110)/p-2/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-773 InChIKey ZLTUMIJWNAQHQS-WBSUMZSHSA-L Marvin 26.1 7 2026-09-18 -CPD1G-774 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-774 InChI InChI=1S/C98H189O17P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(107)111-79-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)80-112-116(108,109)110)87(100)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(99)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-98,100-106H,5-80H2,1-4H3,(H2,108,109,110)/p-2/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-18 -CPD1G-774 InChIKey WFTJPLICCFEYDD-UQWWGAJESA-L Marvin 26.1 7 2026-09-18 -CPD1G-83 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C119H218O11P -1 Marvin 26.1 7 2026-09-18 -CPD1G-83 InChI InChI=1S/C119H219O11P/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-42-46-50-58-64-70-94-112(113(120)95-71-65-59-51-47-43-39-41-45-49-55-61-67-91-109-99-111(109)93-69-63-57-53-52-56-62-68-92-110-98-108(110)90-66-60-54-48-44-40-37-28-26-24-22-20-18-16-14-12-2)118(124)127-100-114-115(121)116(122)117(123)119(129-114)130-131(125,126)128-97-96-107(10)89-77-88-106(9)87-76-86-105(8)85-75-84-104(7)83-74-82-103(6)81-73-80-102(5)79-72-78-101(3)4/h78,80,82,84,86,88,96,108-117,119-123H,11-77,79,81,83,85,87,89-95,97-100H2,1-10H3,(H,125,126)/p-1/b102-80+,103-82+,104-84+,105-86+,106-88+,107-96+/t108?,109?,110?,111?,112?,113-,114-,115-,116+,117+,119-/m1/s1 C119H218O11P -1 Marvin 26.1 7 2026-09-18 -CPD1G-83 InChIKey HBBSTOBYAYOIAG-WEXGCOGLSA-M Marvin 26.1 7 2026-09-18 -CPD1G-833 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C130H250O15 0 Marvin 26.1 7 2026-09-18 -CPD1G-833 InChI InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1 C130H250O15 0 Marvin 26.1 7 2026-09-18 -CPD1G-833 InChIKey XETCRXVKJHBPMK-MJSODCSWSA-N Marvin 26.1 7 2026-09-18 -CPD1G-852 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C182H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-852 InChI InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1 C182H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-852 InChIKey RZQKBZRYWGQSEN-BNGQEBJNSA-N Marvin 26.1 7 2026-09-18 -CPD1G-853 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H358O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-853 InChI InChI=1S/C184H358O17/c1-11-15-19-23-27-31-35-39-43-47-49-51-53-55-57-59-61-65-77-89-101-113-125-137-149-165(169(185)151-139-127-115-103-91-79-69-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-73-67-81-93-105-117-129-141-153-171(195-9)161(7)145-133-121-109-97-85-71-63-45-41-37-33-29-25-21-17-13-3)181(193)197-157-173-175(187)177(189)179(191)183(199-173)201-184-180(192)178(190)176(188)174(200-184)158-198-182(194)166(150-138-126-114-102-90-78-66-62-60-58-56-54-52-50-48-44-40-36-32-28-24-20-16-12-2)170(186)152-140-128-116-104-92-80-70-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-74-68-82-94-106-118-130-142-154-172(196-10)162(8)146-134-122-110-98-86-72-64-46-42-38-34-30-26-22-18-14-4/h159-180,183-192H,11-158H2,1-10H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171?,172?,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H358O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-853 InChIKey FNZDDVMFMYQUNU-XCLGSGGLSA-N Marvin 26.1 7 2026-09-18 -CPD1G-854 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-854 InChI InChI=1S/C184H354O17/c1-7-11-15-19-23-27-31-35-39-43-45-47-49-51-57-65-79-91-103-115-127-139-151-167(171(187)155-143-131-119-107-95-83-67-59-53-55-63-75-87-99-111-123-135-147-163-157-165(163)149-137-125-113-101-89-77-69-71-81-93-105-117-129-141-153-169(185)161(5)145-133-121-109-97-85-73-61-41-37-33-29-25-21-17-13-9-3)181(195)197-159-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)160-198-182(196)168(152-140-128-116-104-92-80-66-58-52-50-48-46-44-40-36-32-28-24-20-16-12-8-2)172(188)156-144-132-120-108-96-84-68-60-54-56-64-76-88-100-112-124-136-148-164-158-166(164)150-138-126-114-102-90-78-70-72-82-94-106-118-130-142-154-170(186)162(6)146-134-122-110-98-86-74-62-42-38-34-30-26-22-18-14-10-4/h161-168,171-180,183-184,187-194H,7-160H2,1-6H3/t161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-854 InChIKey JMEGKOQDFJPDPC-LZOCTMARSA-N Marvin 26.1 7 2026-09-18 -CPD1G-855 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-855 InChI InChI=1S/C184H354O17/c1-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-55-57-61-77-89-101-113-125-137-149-165(171(187)153-141-129-117-105-93-81-69-65-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-71-63-67-79-91-103-115-127-139-151-169(185)161(7)145-133-121-109-97-85-73-59-39-35-31-27-23-19-15-11-3)181(195)197-157-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)158-198-182(196)166(150-138-126-114-102-90-78-62-58-56-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-2)172(188)154-142-130-118-106-94-82-70-66-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-72-64-68-80-92-104-116-128-140-152-170(186)162(8)146-134-122-110-98-86-74-60-40-36-32-28-24-20-16-12-4/h159-168,171-180,183-184,187-194H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-18 -CPD1G-855 InChIKey NJKLKFGIEFYPFW-NLWFVDSWSA-N Marvin 26.1 7 2026-09-18 -CPD1G01-2 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCc1ccccc1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G01-2 InChI InChI=1S/C35H52N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-10,12-14,21-22,24,28-30,34,45-46H,3-5,7,11,15-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-10+/t24-,28-,29-,30+,34-/m1/s1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CPD1G01-2 InChIKey GMXAYUYYDPBWHU-NHEDGNSYSA-I Marvin 26.1 7 2026-09-18 -CPD1G01-5 SMILE NC(=O)CCC([O-])=NC1=C2NCC[C@H]([NH+]2C2=CC(=O)C([O-])=CC2=C1)C([O-])=NC(CC([O-])=O)C([O-])=NC(CCC[NH3+])C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H54N15O19 -9 Marvin 26.1 7 2026-09-18 -CPD1G01-5 InChI InChI=1S/C45H63N15O19/c46-9-1-3-20(53-39(72)24(15-33(67)68)55-41(74)26-8-11-48-36-23(51-31(65)6-5-30(47)64)13-19-14-28(62)29(63)16-27(19)60(26)36)38(71)57-34(35(69)44(77)78)42(75)58-45-49-10-7-21(56-45)37(70)50-17-32(66)52-25(18-61)40(73)54-22-4-2-12-59(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,48-49,56,61-62,69,79H,1-12,15,17-18,46H2,(H2,47,64)(H,50,70)(H,51,65)(H,52,66)(H,53,72)(H,54,73)(H,55,74)(H,57,71)(H,58,75)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H54N15O19 -9 Marvin 26.1 7 2026-09-18 -CPD1G01-5 InChIKey MPZDXXGNWPNKIF-XJVATDCCSA-E Marvin 26.1 7 2026-09-18 -CPD1G01-6 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H53N14O20 -9 Marvin 26.1 7 2026-09-18 -CPD1G01-6 InChI InChI=1S/C45H62N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,47-48,55,60-61,69,79H,1-12,15,17-18,46H2,(H,49,70)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,74)(H,56,71)(H,57,75)(H,65,66)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H53N14O20 -9 Marvin 26.1 7 2026-09-18 -CPD1G01-6 InChIKey OEHIFNARMNCONC-XJVATDCCSA-E Marvin 26.1 7 2026-09-18 -CPD1G01-9 SMILE O[As](O)c1ccccc1 C6H7AsO2 0 Marvin 26.1 7 2026-09-18 -CPD1G01-9 InChI InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H C6H7AsO2 0 Marvin 26.1 7 2026-09-18 -CPD1G01-9 InChIKey CWAJOULDYUXQAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CPD1P3V-2 SMILE O.[Fe++].[Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O9 0 Marvin 26.1 7 2026-09-18 -CPD1P3V-2 InChI InChI=1S/2C34H34N4O4.2Fe.H2O/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;;1H2/q;;2*+2;/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;; C68H64Fe2N8O9 0 Marvin 26.1 7 2026-09-18 -CPD1P3V-2 InChIKey GUFHDJMBXYNBDZ-WXANJEGJSA-J Marvin 26.1 7 2026-09-18 -CPD1R65-4 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-18 -CPD1R65-4 InChI InChI=1S/C70H134N2O22P2/c1-5-9-13-17-21-25-26-27-28-32-36-40-44-48-61(78)89-56(47-43-39-35-31-24-20-16-12-8-4)51-60(77)71-63-66(81)65(80)58(91-70(63)94-96(85,86)87)53-88-69-64(72-59(76)49-54(74)45-41-37-33-29-22-18-14-10-6-2)68(67(57(52-73)90-69)93-95(82,83)84)92-62(79)50-55(75)46-42-38-34-30-23-19-15-11-7-3/h54-58,63-70,73-75,80-81H,5-53H2,1-4H3,(H,71,77)(H,72,76)(H2,82,83,84)(H2,85,86,87)/p-6/t54-,55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1 C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-18 -CPD1R65-4 InChIKey KVJISCCZVLKUJV-XJYMGQGYSA-H Marvin 26.1 7 2026-09-18 -CPD1R65-5 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-18 -CPD1R65-5 InChI InChI=1S/C66H126N2O22P2/c1-5-9-13-17-21-25-29-33-37-41-50(70)45-55(72)68-60-64(88-58(75)46-51(71)42-38-34-30-26-22-18-14-10-6-2)61(76)54(87-66(60)90-92(81,82)83)49-84-65-59(62(77)63(53(48-69)86-65)89-91(78,79)80)67-56(73)47-52(43-39-35-31-27-23-19-15-11-7-3)85-57(74)44-40-36-32-28-24-20-16-12-8-4/h50-54,59-66,69-71,76-77H,5-49H2,1-4H3,(H,67,73)(H,68,72)(H2,78,79,80)(H2,81,82,83)/p-6/t50-,51-,52-,53-,54-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-18 -CPD1R65-5 InChIKey CQNGICQUUZLGGK-CMUIDXLHSA-H Marvin 26.1 7 2026-09-18 -CPD1R65-6 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=O C28H53O4 -1 Marvin 26.1 7 2026-09-18 -CPD1R65-6 InChI InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/p-1/t26-/m1/s1 C28H53O4 -1 Marvin 26.1 7 2026-09-18 -CPD1R65-6 InChIKey IYESSKQVAKTOQB-AREMUKBSSA-M Marvin 26.1 7 2026-09-18 -CPD1UA-41 SMILE CCCCCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-41 InChI InChI=1S/C13H21O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h2-9H2,1H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-41 InChIKey DYLYMJPBHLUYSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD1UA-42 SMILE CCC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C14H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-42 InChI InChI=1S/C14H23O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C14H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-42 InChIKey OWIBRPIOGBWQEE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD1UA-44 SMILE CCCCCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-44 InChI InChI=1S/C13H23O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h10,12H,2-9H2,1H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-44 InChIKey GLHGVIZLPUQMJE-CMPLNLGQSA-L Marvin 26.1 7 2026-09-18 -CPD1UA-45 SMILE CCC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C14H23O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-45 InChI InChI=1S/C14H25O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10-11,13H,3-9H2,1-2H3,(H2,17,18,19)/p-2/t10?,11-,13+/m0/s1 C14H23O7P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-45 InChIKey FJDRBJXGPUBCIY-QMDRTORHSA-L Marvin 26.1 7 2026-09-18 -CPD1UA-57 SMILE CCC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C14H23O8P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-57 InChI InChI=1S/C14H25O8P/c1-3-11(2)6-4-5-7-12(15)8-14(17)21-9-13(16)10-22-23(18,19)20/h11H,3-10H2,1-2H3,(H2,18,19,20)/p-2 C14H23O8P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-57 InChIKey MLTFUWHSPVYQPG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD1UA-58 SMILE CCCCCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-58 InChI InChI=1S/C13H23O8P/c1-2-3-4-5-6-7-11(14)8-13(16)20-9-12(15)10-21-22(17,18)19/h2-10H2,1H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-18 -CPD1UA-58 InChIKey XRLFLVOHUHGDII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -CPD1YI0-1 SMILE O[C@H](COP([O-])([O-])=O)C(=O)O[As]([O-])([O-])=O C3H4AsO10P -4 Marvin 26.1 7 2026-09-18 -CPD1YI0-1 InChI InChI=1S/C3H8AsO10P/c5-2(1-13-15(10,11)12)3(6)14-4(7,8)9/h2,5H,1H2,(H2,7,8,9)(H2,10,11,12)/p-4/t2-/m1/s1 C3H4AsO10P -4 Marvin 26.1 7 2026-09-18 -CPD1YI0-1 InChIKey NFEPGYRUGCYOSR-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 -CPD1ZN3-1 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD1ZN3-1 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-18 -CPD1ZN3-1 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-18 -CPD2B4Q-1 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-1 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(63(73)59(13)82-68)84-69-66(76)65(75)64(74)61(47-71)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68+,69-/m1/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-1 InChIKey HHOVZBGHCUNDFW-IVYZGNRHSA-K Marvin 26.1 7 2026-09-18 -CPD2B4Q-11 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-11 InChI InChI=1S/C33H58N4O18P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(40)17-25(42)35-26-27(34-20(2)39)32(53-22(18-38)28(26)43)54-57(49,50)55-56(47,48)51-19-23-29(44)30(45)31(52-23)37-16-15-24(41)36-33(37)46/h15-16,21-23,26-32,38,40,43-45H,3-14,17-19H2,1-2H3,(H,34,39)(H,35,42)(H,47,48)(H,49,50)(H,36,41,46)/p-5/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-11 InChIKey YHUUORQBNTZWRB-FVPKQKIBSA-I Marvin 26.1 7 2026-09-18 -CPD2B4Q-12 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-12 InChI InChI=1S/C31H56N4O17P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(37)16-23(39)33-25-24(32)30(50-20(17-36)26(25)40)51-54(46,47)52-53(44,45)48-18-21-27(41)28(42)29(49-21)35-15-14-22(38)34-31(35)43/h14-15,19-21,24-30,36-37,40-42H,2-13,16-18,32H2,1H3,(H,33,39)(H,44,45)(H,46,47)(H,34,38,43)/p-3/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-12 InChIKey NVWORSAOHGMAKJ-MPLCHSTDSA-K Marvin 26.1 7 2026-09-18 -CPD2B4Q-13 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-13 InChI InChI=1S/C43H78N4O19P2/c1-3-5-7-9-11-12-13-14-16-18-20-21-29(49)25-34(52)44-36-37(45-35(53)26-30(50)22-19-17-15-10-8-6-4-2)42(64-31(27-48)38(36)54)65-68(60,61)66-67(58,59)62-28-32-39(55)40(56)41(63-32)47-24-23-33(51)46-43(47)57/h23-24,29-32,36-42,48-50,54-56H,3-22,25-28H2,1-2H3,(H,44,52)(H,45,53)(H,58,59)(H,60,61)(H,46,51,57)/p-5/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-13 InChIKey FVUKOZHAJJGOMW-RUAJDYCTSA-I Marvin 26.1 7 2026-09-18 -CPD2B4Q-14 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C34H63N2O11P -4 Marvin 26.1 7 2026-09-18 -CPD2B4Q-14 InChI InChI=1S/C34H67N2O11P/c1-3-5-7-9-11-12-13-14-16-18-20-21-26(38)23-29(40)35-31-32(34(47-48(43,44)45)46-28(25-37)33(31)42)36-30(41)24-27(39)22-19-17-15-10-8-6-4-2/h26-28,31-34,37-39,42H,3-25H2,1-2H3,(H,35,40)(H,36,41)(H2,43,44,45)/p-4/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63N2O11P -4 Marvin 26.1 7 2026-09-18 -CPD2B4Q-14 InChIKey PVKAGZATEOODHV-XQJZMFRCSA-J Marvin 26.1 7 2026-09-18 -CPD2B4Q-15 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H125N4O18P -6 Marvin 26.1 7 2026-09-18 -CPD2B4Q-15 InChI InChI=1S/C68H131N4O18P/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)67(88-55(49-73)65(61)82)87-50-56-66(83)62(70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2)64(68(89-56)90-91(84,85)86)72-60(81)48-54(77)44-38-34-30-20-16-12-8-4/h51-56,61-68,73-77,82-83H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N4O18P -6 Marvin 26.1 7 2026-09-18 -CPD2B4Q-15 InChIKey FKBCYVKSIAQQIP-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 -CPD2B4Q-16 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-16 InChI InChI=1S/C68H132N4O21P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)68(93-95(86,87)88)91-56(65(61)82)50-89-67-64(72-60(81)48-54(77)44-38-34-30-20-16-12-8-4)62(66(55(49-73)90-67)92-94(83,84)85)70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2/h51-56,61-68,73-77,82H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,83,84,85)(H2,86,87,88)/p-8/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-16 InChIKey WAQDZMKGDUUOAR-QDORLFPLSA-F Marvin 26.1 7 2026-09-18 -CPD2B4Q-17 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-18 -CPD2B4Q-17 InChI InChI=1S/C76H144N4O28P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-53(82)45-61(88)77-65-67(79-63(90)47-55(84)43-37-33-29-19-15-11-7-3)74(108-110(99,100)101)104-59(70(65)93)51-102-73-68(80-64(91)48-56(85)44-38-34-30-20-16-12-8-4)66(78-62(89)46-54(83)42-40-36-32-28-26-24-22-18-14-10-6-2)72(107-109(96,97)98)60(105-73)52-103-76(75(94)95)49-57(86)69(92)71(106-76)58(87)50-81/h53-60,65-74,81-87,92-93H,5-52H2,1-4H3,(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-18 -CPD2B4Q-17 InChIKey LVXVRDBCSMXLKP-ACUQGRCXSA-E Marvin 26.1 7 2026-09-18 -CPD2B4Q-18 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-18 InChI InChI=1S/C84H156N4O35P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-55(91)45-65(98)85-69-71(87-67(100)47-57(93)43-37-33-29-19-15-11-7-3)80(123-125(112,113)114)117-63(74(69)103)53-115-79-72(88-68(101)48-58(94)44-38-34-30-20-16-12-8-4)70(86-66(99)46-56(92)42-40-36-32-28-26-24-22-18-14-10-6-2)78(122-124(109,110)111)64(118-79)54-116-83(81(105)106)50-62(75(104)77(120-83)61(97)52-90)119-84(82(107)108)49-59(95)73(102)76(121-84)60(96)51-89/h55-64,69-80,89-97,102-104H,5-54H2,1-4H3,(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-10/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-18 InChIKey VOUSSNYUURSXJI-VHSKNIDJSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-19 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-19 InChI InChI=1S/C100H186N4O36P2/c1-6-11-16-21-26-29-32-33-36-39-44-49-54-59-84(117)133-73(58-53-48-43-38-35-31-28-23-18-13-8-3)63-83(116)102-86-88(104-82(115)62-72(109)57-51-46-41-25-20-15-10-5)95(135-79(94(86)139-141(125,126)127)69-132-99(97(121)122)65-77(91(120)93(137-99)76(112)67-106)136-100(98(123)124)64-74(110)89(118)92(138-100)75(111)66-105)131-68-78-90(119)85(101-80(113)60-70(107)55-52-47-42-37-34-30-27-22-17-12-7-2)87(96(134-78)140-142(128,129)130)103-81(114)61-71(108)56-50-45-40-24-19-14-9-4/h70-79,85-96,105-112,118-120H,6-69H2,1-5H3,(H,101,113)(H,102,116)(H,103,114)(H,104,115)(H,121,122)(H,123,124)(H2,125,126,127)(H2,128,129,130)/p-10/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-19 InChIKey HUMDBOYKCIOBFQ-RLUYZOBBSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-2 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-18 -CPD2B4Q-2 InChI InChI=1S/C168H310N8O64P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-126(190)221-107(84-79-72-65-58-53-45-40-33-26-19-12-5)91-123(187)174-134-136(176-125(189)93-109(86-78-71-63-35-28-21-14-7)223-128(192)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)161(219-102-118-137(193)133(173-122(186)90-106(183)83-76-69-64-57-52-44-39-32-25-18-11-4)135(162(230-118)240-242(214,215)216)175-124(188)92-108(85-77-70-62-34-27-20-13-6)222-127(191)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)232-121(153(134)239-241(211,212)213)105-220-167(165(207)208)95-113(236-168(166(209)210)94-112(142(198)151(237-168)110(184)96-177)224-163-149(205)148(204)140(196)116(100-181)227-163)155(152(238-167)111(185)97-178)234-164-150(206)156(143(199)117(101-182)228-164)235-160-132(172)147(203)154(120(231-160)104-218-158-130(170)145(201)139(195)115(99-180)226-158)233-159-131(171)146(202)141(197)119(229-159)103-217-157-129(169)144(200)138(194)114(98-179)225-157/h106-121,129-164,177-185,193-206H,8-105,169-172H2,1-7H3,(H,173,186)(H,174,187)(H,175,188)(H,176,189)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)/p-7/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149-,150+,151-,152-,153-,154-,155-,156+,157-,158-,159+,160+,161-,162-,163-,164+,167-,168-/m1/s1 C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-18 -CPD2B4Q-2 InChIKey LGJLZIMDFWENBB-AQAZCEPFSA-G Marvin 26.1 7 2026-09-18 -CPD2B4Q-20 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-20 InChI InChI=1S/C116H216N4O37P2/c1-7-13-19-25-31-35-39-41-45-49-55-61-67-73-99(132)149-87(71-66-60-54-48-44-38-34-28-22-16-10-4)77-97(130)118-102-104(120-98(131)78-88(72-65-59-52-30-24-18-12-6)150-100(133)74-68-62-56-50-46-42-40-36-32-26-20-14-8-2)111(152-94(110(102)156-158(141,142)143)84-148-115(113(137)138)80-92(107(136)109(154-115)91(127)82-122)153-116(114(139)140)79-89(125)105(134)108(155-116)90(126)81-121)147-83-93-106(135)101(117-95(128)75-85(123)69-64-58-53-47-43-37-33-27-21-15-9-3)103(112(151-93)157-159(144,145)146)119-96(129)76-86(124)70-63-57-51-29-23-17-11-5/h85-94,101-112,121-127,134-136H,7-84H2,1-6H3,(H,117,128)(H,118,130)(H,119,129)(H,120,131)(H,137,138)(H,139,140)(H2,141,142,143)(H2,144,145,146)/p-10/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,115-,116-/m1/s1 C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-20 InChIKey VQOSWFCYKKZGAC-MRIPAHRLSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-21 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-21 InChI InChI=1S/C132H246N4O38P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-114(147)165-101(84-79-72-65-58-53-45-40-33-26-19-12-5)91-111(144)134-118-120(136-113(146)93-103(86-78-71-63-35-28-21-14-7)167-116(149)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)127(169-109(126(118)173-175(157,158)159)99-164-131(129(153)154)95-107(123(152)125(171-131)106(142)97-138)170-132(130(155)156)94-104(140)121(150)124(172-132)105(141)96-137)163-98-108-122(151)117(133-110(143)90-100(139)83-76-69-64-57-52-44-39-32-25-18-11-4)119(128(168-108)174-176(160,161)162)135-112(145)92-102(85-77-70-62-34-27-20-13-6)166-115(148)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h100-109,117-128,137-142,150-152H,8-99H2,1-7H3,(H,133,143)(H,134,144)(H,135,145)(H,136,146)(H,153,154)(H,155,156)(H2,157,158,159)(H2,160,161,162)/p-10/t100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,131-,132-/m1/s1 C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-21 InChIKey QLTZDRBAGMCLIT-GEZSVAAVSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-24 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-24 InChI InChI=1S/C162H299N7O60P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-124(183)211-106(84-79-72-65-58-53-45-40-33-26-19-12-5)91-121(180)167-131-133(169-123(182)93-108(86-78-71-63-35-28-21-14-7)213-126(185)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)155(209-102-117-134(186)130(166-120(179)90-105(176)83-76-69-64-57-52-44-39-32-25-18-11-4)132(156(219-117)229-231(205,206)207)168-122(181)92-107(85-77-70-62-34-27-20-13-6)212-125(184)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)221-119(148(131)228-230(202,203)204)104-210-161(159(198)199)95-112(225-162(160(200)201)94-111(138(190)146(226-162)109(177)96-170)214-157-144(196)143(195)137(189)115(100-174)217-157)150(147(227-161)110(178)97-171)223-158-145(197)151(139(191)116(101-175)218-158)224-154-129(165)142(194)149(222-153-128(164)141(193)136(188)114(99-173)216-153)118(220-154)103-208-152-127(163)140(192)135(187)113(98-172)215-152/h105-119,127-158,170-178,186-197H,8-104,163-165H2,1-7H3,(H,166,179)(H,167,180)(H,168,181)(H,169,182)(H,198,199)(H,200,201)(H2,202,203,204)(H2,205,206,207)/p-8/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145+,146-,147-,148-,149-,150-,151+,152-,153+,154+,155-,156-,157-,158+,161-,162-/m1/s1 C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-24 InChIKey RETBFHFDSUYKCE-LFBKRXHBSA-F Marvin 26.1 7 2026-09-18 -CPD2B4Q-25 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-18 -CPD2B4Q-25 InChI InChI=1S/C156H288N6O56P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-122(176)201-105(84-79-72-65-58-53-45-40-33-26-19-12-5)91-119(173)160-128-130(162-121(175)93-107(86-78-71-63-35-28-21-14-7)203-124(178)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)149(199-102-116-131(179)127(159-118(172)90-104(169)83-76-69-64-57-52-44-39-32-25-18-11-4)129(150(209-116)218-220(196,197)198)161-120(174)92-106(85-77-70-62-34-27-20-13-6)202-123(177)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)210-117(143(128)217-219(193,194)195)103-200-155(153(189)190)95-111(214-156(154(191)192)94-110(134(182)141(215-156)108(170)96-163)204-151-139(187)138(186)133(181)113(99-166)206-151)145(142(216-155)109(171)97-164)212-152-140(188)146(135(183)114(100-167)207-152)213-148-126(158)137(185)144(115(101-168)208-148)211-147-125(157)136(184)132(180)112(98-165)205-147/h104-117,125-152,163-171,179-188H,8-103,157-158H2,1-7H3,(H,159,172)(H,160,173)(H,161,174)(H,162,175)(H,189,190)(H,191,192)(H2,193,194,195)(H2,196,197,198)/p-9/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,139-,140+,141-,142-,143-,144-,145-,146+,147+,148+,149-,150-,151-,152+,155-,156-/m1/s1 C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-18 -CPD2B4Q-25 InChIKey BAAPHJYFKVWGID-UWGJJAGPSA-E Marvin 26.1 7 2026-09-18 -CPD2B4Q-26 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-26 InChI InChI=1S/C150H277N5O52P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-120(168)192-104(84-79-72-65-58-53-45-40-33-26-19-12-5)91-117(165)153-125-127(155-119(167)93-106(86-78-71-63-35-28-21-14-7)194-122(170)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)143(190-101-114-128(171)124(152-116(164)90-103(161)83-76-69-64-57-52-44-39-32-25-18-11-4)126(144(199-114)207-209(187,188)189)154-118(166)92-105(85-77-70-62-34-27-20-13-6)193-121(169)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)200-115(139(125)206-208(184,185)186)102-191-149(147(180)181)95-110(203-150(148(182)183)94-109(131(174)137(204-150)107(162)96-156)195-145-135(178)134(177)130(173)112(99-159)197-145)140(138(205-149)108(163)97-157)201-146-136(179)141(132(175)113(100-160)198-146)202-142-123(151)133(176)129(172)111(98-158)196-142/h103-115,123-146,156-163,171-179H,8-102,151H2,1-7H3,(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)/p-10/t103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,135-,136+,137-,138-,139-,140-,141+,142+,143-,144-,145-,146+,149-,150-/m1/s1 C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-26 InChIKey ZPQJLCMWKWZRHA-ODGDRNOMSA-D Marvin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arvin 26.1 7 2026-09-18 -CPD2B4Q-27 InChI InChI=1S/C144H266N4O48P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-118(160)183-103(84-79-72-65-58-53-45-40-33-26-19-12-5)91-115(157)146-122-124(148-117(159)93-105(86-78-71-63-35-28-21-14-7)185-120(162)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)137(181-100-112-125(163)121(145-114(156)90-102(153)83-76-69-64-57-52-44-39-32-25-18-11-4)123(138(189-112)196-198(178,179)180)147-116(158)92-104(85-77-70-62-34-27-20-13-6)184-119(161)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)190-113(135(122)195-197(175,176)177)101-182-143(141(171)172)95-109(136(134(194-143)107(155)97-150)191-140-132(170)130(168)127(165)111(99-152)188-140)192-144(142(173)174)94-108(128(166)133(193-144)106(154)96-149)186-139-131(169)129(167)126(164)110(98-151)187-139/h102-113,121-140,149-155,163-170H,8-101H2,1-7H3,(H,145,156)(H,146,157)(H,147,158)(H,148,159)(H,171,172)(H,173,174)(H2,175,176,177)(H2,178,179,180)/p-10/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-,125-,126-,127-,128-,129+,130+,131-,132+,133-,134-,135-,136-,137-,138-,139-,140+,143-,144-/m1/s1 C144H256N4O48P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-27 InChIKey NUUPVROCKSSTIU-UVABBGOSSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-28 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-28 InChI InChI=1S/C138H256N4O43P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-116(153)174-102(84-79-72-65-58-53-45-40-33-26-19-12-5)91-113(150)140-120-122(142-115(152)93-104(86-78-71-63-35-28-21-14-7)176-118(155)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)132(180-111(131(120)184-186(166,167)168)100-173-137(135(162)163)95-108(126(159)130(182-137)106(148)97-144)181-138(136(164)165)94-107(125(158)129(183-138)105(147)96-143)177-134-128(161)127(160)124(157)109(98-145)178-134)172-99-110-123(156)119(139-112(149)90-101(146)83-76-69-64-57-52-44-39-32-25-18-11-4)121(133(179-110)185-187(169,170)171)141-114(151)92-103(85-77-70-62-34-27-20-13-6)175-117(154)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h101-111,119-134,143-148,156-161H,8-100H2,1-7H3,(H,139,149)(H,140,150)(H,141,151)(H,142,152)(H,162,163)(H,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,137-,138-/m1/s1 C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-28 InChIKey ZNWSQLDNXJOGBP-FDLHZYIASA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-3 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[*])[C@@H]3O)[C@@H]2O)[C@@H]1O C124H199N8O49P2 -2 Marvin 26.1 7 2026-09-18 -CPD2B4Q-30 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)O)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-30 InChI InChI=1S/C112H210N4O37P2/c1-6-10-14-18-22-24-39-44-50-56-62-66-82(120)71-92(126)113-97-99(115-93(127)72-83(121)67-60-54-47-20-16-12-8-3)108(153-155(141,142)143)147-90(102(97)132)79-144-107-100(116-94(128)73-84(122)68-61-55-48-21-17-13-9-4)98(106(152-154(138,139)140)91(148-107)80-145-111(109(134)135)76-89(103(133)105(150-111)88(125)78-118)149-112(110(136)137)75-86(123)101(131)104(151-112)87(124)77-117)114-95(129)74-85(69-63-57-51-45-40-25-23-19-15-11-7-2)146-96(130)70-64-58-52-46-42-38-36-34-32-30-28-26-27-29-31-33-35-37-41-43-49-53-59-65-81(5)119/h81-91,97-108,117-125,131-133H,6-80H2,1-5H3,(H,113,126)(H,114,129)(H,115,127)(H,116,128)(H,134,135)(H,136,137)(H2,138,139,140)(H2,141,142,143)/p-10/t81?,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-18 -CPD2B4Q-30 InChIKey GHEZCHSIUKPBTH-ZENBHOHMSA-D Marvin 26.1 7 2026-09-18 -CPD2B4Q-5 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-5 InChI InChI=1S/C116H222N4O24P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-106(127)138-97(84-79-72-65-58-53-45-40-33-26-19-12-5)91-103(124)118-110-112(120-105(126)93-99(86-78-71-63-35-28-21-14-7)140-108(129)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)115(141-100(94-121)114(110)143-145(131,132)133)137-95-101-113(130)109(117-102(123)90-96(122)83-76-69-64-57-52-44-39-32-25-18-11-4)111(116(142-101)144-146(134,135)136)119-104(125)92-98(85-77-70-62-34-27-20-13-6)139-107(128)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h96-101,109-116,121-122,130H,8-95H2,1-7H3,(H,117,123)(H,118,124)(H,119,125)(H,120,126)(H2,131,132,133)(H2,134,135,136)/p-8/t96-,97-,98-,99-,100-,101-,109-,110-,111-,112-,113-,114-,115-,116-/m1/s1 C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-18 -CPD2B4Q-5 InChIKey CKBAXKXHQXDFFC-VDFAKFAASA-F Marvin 26.1 7 2026-09-18 -CPD2B4Q-6 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[*])[C@@H]7O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C237H416N16O106P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-7 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-7 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(65(80)60(13)91-73)94-75-70(85)72(67(82)63(48-78)93-75)95-74-69(84)68(83)66(81)62(47-77)92-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-18 -CPD2B4Q-7 InChIKey KNAKIEWBJYMYAP-JFDIABRGSA-K Marvin 26.1 7 2026-09-18 -CPD2B4Q-8 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD2B4Q-8 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-68(84-64(15)88)76(69(89)63(14)102-79)105-81-74(94)78(71(91)65(48-85)103-81)107-82-75(95)77(70(90)66(49-86)104-82)106-80-73(93)72(92)67(83-50-87)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,50,62-63,65-82,85-86,89-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,83,87)(H,84,88)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,63-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77+,78+,79-,80-,81-,82-/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-18 -CPD2B4Q-8 InChIKey LGIWDNCKVQXHLX-FOFIHUHRSA-J Marvin 26.1 7 2026-09-18 -CPD2B4Q-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-9 InChI InChI=1S/C89H147N3O29P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-110-122(106,107)121-123(108,109)120-85-72(92-67(16)97)81(73(98)66(15)113-85)116-87-79(104)82(74(99)68(49-93)114-87)117-88-80(105)83(75(100)69(50-94)115-88)118-89-84(77(102)71(91-52-96)65(14)112-89)119-86-78(103)76(101)70(90-51-95)64(13)111-86/h27,29,31,33,35,37,39,41,43,45,47,51-52,64-66,68-89,93-94,98-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,90,95)(H,91,96)(H,92,97)(H,106,107)(H,108,109)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,65-,66-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85-,86-,87-,88-,89-/m1/s1 C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-18 -CPD2B4Q-9 InChIKey QVXLMQVTEBOFGS-BKTCIITKSA-I Marvin 26.1 7 2026-09-18 -CPD2DNV-1 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C40H75NO12P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-1 InChI InChI=1S/C40H78NO12P/c1-3-5-7-9-11-13-15-16-18-20-21-23-25-27-32(43)29-35(45)41-37-39(38(47)34(31-42)51-40(37)53-54(48,49)50)52-36(46)30-33(44)28-26-24-22-19-17-14-12-10-8-6-4-2/h32-34,37-40,42-44,47H,3-31H2,1-2H3,(H,41,45)(H2,48,49,50)/p-3/t32-,33-,34-,37-,38-,39-,40-/m1/s1 C40H75NO12P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-1 InChIKey YAAFMSXHKVCUNP-KSZNJDSBSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-11 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD2DNV-11 InChI InChI=1S/C122H231N3O32P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)149-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-112-118(154-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)150-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)116(156-158(141,142)143)104(96-147-122(121(139)140)93-101(129)113(137)115(155-122)102(130)94-126)152-119(112)146-95-103-114(138)117(153-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)111(120(151-103)157-159(144,145)148-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-138H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,139,140)(H,144,145)(H2,141,142,143)/p-5/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-18 -CPD2DNV-11 InChIKey JFEBDMYNROMPQY-SLCGTEGASA-I Marvin 26.1 7 2026-09-18 -CPD2DNV-12 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H227N3O29P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-12 InChI InChI=1S/C122H230N3O29P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)147-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-111-117(152-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)148-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)115(139)104(96-145-122(121(140)141)93-101(129)113(137)116(153-122)102(130)94-126)149-119(111)144-95-103-114(138)118(151-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)112(120(150-103)154-155(142,143)146-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-139H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,140,141)(H,142,143)/p-3/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H227N3O29P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-12 InChIKey KHBZRBJGXYTPKO-SLCGTEGASA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-13 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C90H167N3O26P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-13 InChI InChI=1S/C90H170N3O26P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-77(101)114-70(57-53-49-45-41-36-28-24-20-16-12-8-4)63-76(100)92-79-84(106)82(104)74(67-112-90(89(107)108)64-71(97)81(103)85(118-90)72(98)65-94)115-87(79)111-66-73-83(105)86(117-78(102)62-69(96)56-52-48-44-39-35-27-23-19-15-11-7-3)80(88(116-73)119-120(109,110)113-60-59-91)93-75(99)61-68(95)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h68-74,79-88,94-98,103-106H,5-67,91H2,1-4H3,(H,92,100)(H,93,99)(H,107,108)(H,109,110)/p-3/t68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,90-/m1/s1 C90H167N3O26P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-13 InChIKey SKZWECWRGITHFP-OMQAEXHOSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-14 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C97H179N3O32P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-14 InChI InChI=1S/C97H182N3O32P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-79(110)125-71(57-53-49-45-41-36-28-24-20-16-12-8-4)63-78(109)99-81-85(114)83(112)76(68-123-97(96(118)119)64-72(105)90(91(131-97)74(107)66-102)130-95-88(117)86(115)87(116)89(129-95)73(106)65-101)126-93(81)122-67-75-84(113)92(128-80(111)62-70(104)56-52-48-44-39-35-27-23-19-15-11-7-3)82(94(127-75)132-133(120,121)124-60-59-98)100-77(108)61-69(103)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h69-76,81-95,101-107,112-117H,5-68,98H2,1-4H3,(H,99,109)(H,100,108)(H,118,119)(H,120,121)/p-3/t69-,70-,71-,72-,73+,74-,75-,76-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,97-/m1/s1 C97H179N3O32P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-14 InChIKey SSRCTIGLSYBIEP-FRHKQKJUSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-15 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C104H191N3O38P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-15 InChI InChI=1S/C104H194N3O38P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-81(119)136-72(57-53-49-45-41-36-28-24-20-16-12-8-4)63-80(118)106-83-87(123)85(121)78(69-134-104(103(129)130)64-73(113)95(96(144-104)76(116)67-110)142-102-92(128)98(91(127)94(141-102)75(115)66-109)143-101-90(126)88(124)89(125)93(140-101)74(114)65-108)137-99(83)133-68-77-86(122)97(139-82(120)62-71(112)56-52-48-44-39-35-27-23-19-15-11-7-3)84(100(138-77)145-146(131,132)135-60-59-105)107-79(117)61-70(111)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h70-78,83-102,108-116,121-128H,5-69,105H2,1-4H3,(H,106,118)(H,107,117)(H,129,130)(H,131,132)/p-3/t70-,71-,72-,73-,74-,75+,76-,77-,78-,83-,84-,85-,86-,87-,88+,89+,90+,91-,92+,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,104-/m1/s1 C104H191N3O38P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-15 InChIKey JGQJHCYYFXBSTI-OKLNQXHXSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-16 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C111H203N3O44P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-16 InChI InChI=1S/C111H206N3O44P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-83(128)147-73(57-53-49-45-41-36-28-24-20-16-12-8-4)63-82(127)113-85-89(132)87(130)80(70-145-111(110(140)141)64-74(121)100(101(157-111)78(125)68-118)154-108-96(139)103(95(138)99(152-108)77(124)67-117)155-109-104(93(136)92(135)98(153-109)76(123)66-116)156-107-94(137)90(133)91(134)97(151-107)75(122)65-115)148-105(85)144-69-79-88(131)102(150-84(129)62-72(120)56-52-48-44-39-35-27-23-19-15-11-7-3)86(106(149-79)158-159(142,143)146-60-59-112)114-81(126)61-71(119)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h71-80,85-109,115-125,130-139H,5-70,112H2,1-4H3,(H,113,127)(H,114,126)(H,140,141)(H,142,143)/p-3/t71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95-,96+,97-,98-,99-,100-,101-,102-,103+,104+,105-,106-,107+,108-,109+,111-/m1/s1 C111H203N3O44P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-16 InChIKey RKFZELQOFWWHJQ-JHZPZKKMSA-K Marvin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arvin 26.1 7 2026-09-18 -CPD2DNV-17 InChI InChI=1S/C117H216N3O49P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-85(134)157-74(57-53-49-45-41-36-28-24-20-16-12-8-4)63-84(133)119-87-92(139)90(137)82(159-110(87)154-70-81-91(138)107(161-86(135)62-73(126)56-52-48-44-39-35-27-23-19-15-11-7-3)88(111(160-81)169-170(151,152)156-60-59-118)120-83(132)61-72(125)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)71-155-117(116(149)150)64-75(127)105(106(168-117)78(130)67-123)165-114-101(148)108(100(147)103(162-114)77(129)66-122)166-115-109(97(144)96(143)102(164-115)76(128)65-121)167-113-99(146)94(141)95(142)104(163-113)79(131)69-153-112-98(145)93(140)89(136)80(68-124)158-112/h72-82,87-115,121-131,136-148H,5-71,118H2,1-4H3,(H,119,133)(H,120,132)(H,149,150)(H,151,152)/p-3/t72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,87-,88-,89+,90-,91-,92-,93+,94+,95+,96+,97+,98-,99+,100-,101+,102-,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-,114-,115-,117-/m1/s1 C117H213N3O49P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-17 InChIKey UKJTZFZNKFKZBK-HRDYNUEFSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-18 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@H](O)CO[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C123H223N3O54P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-18 InChI InChI=1S/C123H226N3O54P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-87(141)166-75(57-53-49-45-41-36-28-24-20-16-12-8-4)63-86(140)125-89-94(146)92(144)84(169-115(89)163-71-83-93(145)112(171-88(142)62-74(133)56-52-48-44-39-35-27-23-19-15-11-7-3)90(116(170-83)180-181(160,161)165-60-59-124)126-85(139)61-73(132)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)72-164-123(122(158)159)64-76(134)109(110(179-123)79(137)67-129)175-120-105(157)113(104(156)107(172-120)78(136)66-128)177-121-114(99(151)98(150)106(174-121)77(135)65-127)178-119-102(154)96(148)97(149)108(173-119)80(138)70-162-117-103(155)100(152)111(82(69-131)168-117)176-118-101(153)95(147)91(143)81(68-130)167-118/h73-84,89-121,127-138,143-157H,5-72,124H2,1-4H3,(H,125,140)(H,126,139)(H,158,159)(H,160,161)/p-3/t73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102+,103-,104-,105+,106-,107-,108-,109-,110-,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,123-/m1/s1 C123H223N3O54P -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-18 InChIKey MUWGLRQKQFMZCF-FKCDQASESA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-2 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H149N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD2DNV-2 InChI InChI=1S/C80H153N2O20P/c1-5-9-13-17-21-25-29-31-35-39-42-46-50-54-64(85)58-70(89)82-74-78(101-72(91)60-66(87)56-52-47-43-38-34-28-24-20-16-12-8-4)76(93)68(99-80(74)102-103(94,95)96)62-97-79-73(81-69(88)57-63(84)53-49-45-41-37-33-27-23-19-15-11-7-3)77(75(92)67(61-83)98-79)100-71(90)59-65(86)55-51-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92-93H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,94,95,96)/p-4/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O20P -4 Marvin 26.1 7 2026-09-18 -CPD2DNV-2 InChIKey OWDNOBUMYHPKTG-KWVPDRRSSA-J Marvin 26.1 7 2026-09-18 -CPD2DNV-23 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C82H156N3O19P -2 Marvin 26.1 7 2026-09-18 -CPD2DNV-23 InChI InChI=1S/C82H158N3O19P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-73(91)100-68(57-53-49-45-41-36-28-24-20-16-12-8-4)63-72(90)84-75-79(95)77(93)69(64-86)101-81(75)98-65-70-78(94)80(103-74(92)62-67(88)56-52-48-44-39-35-27-23-19-15-11-7-3)76(82(102-70)104-105(96,97)99-60-59-83)85-71(89)61-66(87)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h66-70,75-82,86-88,93-95H,5-65,83H2,1-4H3,(H,84,90)(H,85,89)(H,96,97)/p-2/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H156N3O19P -2 Marvin 26.1 7 2026-09-18 -CPD2DNV-23 InChIKey UWWVQZZBIWQWSN-SQFYQTHXSA-L Marvin 26.1 7 2026-09-18 -CPD2DNV-24 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C76H124NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-24 InChI InChI=1S/C76H127NO22P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-92-100(88,89)99-101(90,91)98-74-64(77-61(14)80)72(66(83)63(48-79)94-74)96-76-70(87)73(65(82)60(13)93-76)97-75-69(86)67(84)68(85)71(95-75)62(81)47-78/h25,27,29,31,33,35,37,39,41,43,45,60,62-76,78-79,81-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,77,80)(H,88,89)(H,90,91)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+/m0/s1 C76H124NO22P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-24 InChIKey RZPZPQTWGRJSQF-GHVMNWEVSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-25 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C82H134NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-25 InChI InChI=1S/C82H137NO27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-101-111(97,98)110-112(99,100)109-79-66(83-62(14)87)77(69(90)64(48-85)103-79)107-82-75(96)78(67(88)61(13)102-82)108-81-74(95)71(92)72(93)76(106-81)65(49-86)105-80-73(94)70(91)68(89)63(47-84)104-80/h25,27,29,31,33,35,37,39,41,43,45,61,63-82,84-86,88-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,87)(H,97,98)(H,99,100)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,76+,77+,78+,79+,80+,81+,82+/m0/s1 C82H134NO27P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-25 InChIKey KJWXBPJHKKSRBZ-AZSBQXGLSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-26 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C88H144NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-26 InChI InChI=1S/C88H147NO32P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-111-122(106,107)121-123(108,109)120-84-68(89-63(14)93)82(72(97)65(48-91)113-84)118-88-80(105)83(69(94)62(13)112-88)119-87-79(104)75(100)76(101)81(117-87)66(49-92)115-86-78(103)74(99)71(96)67(116-86)50-110-85-77(102)73(98)70(95)64(47-90)114-85/h25,27,29,31,33,35,37,39,41,43,45,62,64-88,90-92,94-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,89,93)(H,106,107)(H,108,109)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79-,80-,81+,82+,83+,84+,85-,86-,87+,88+/m0/s1 C88H144NO32P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-26 InChIKey JWISTGDDIQAEBG-CJQSNTCISA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-27 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C94H154NO37P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-27 InChI InChI=1S/C94H157NO37P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-121-133(115,116)132-134(117,118)131-89-70(95-64(14)99)87(75(104)66(48-97)123-89)129-94-85(114)88(71(100)63(13)122-94)130-93-84(113)79(108)80(109)86(128-93)67(49-98)125-92-83(112)78(107)74(103)69(127-92)51-120-91-82(111)77(106)73(102)68(126-91)50-119-90-81(110)76(105)72(101)65(47-96)124-90/h25,27,29,31,33,35,37,39,41,43,45,63,65-94,96-98,100-114H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,95,99)(H,115,116)(H,117,118)/p-3/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t63-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84-,85-,86+,87+,88+,89+,90-,91-,92-,93+,94+/m0/s1 C94H154NO37P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-27 InChIKey LZCNYKMRTRZJLZ-YHGWDBGISA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-28 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C100H164NO42P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-28 InChI InChI=1S/C100H167NO42P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-130-144(124,125)143-145(126,127)142-94-72(101-65(14)106)91(77(111)67(48-103)132-94)139-100-89(123)92(73(107)64(13)131-100)140-99-87(121)82(116)83(117)90(138-99)69(50-105)135-97-85(119)81(115)76(110)71(137-97)52-128-95-84(118)80(114)75(109)70(136-95)51-129-96-88(122)93(78(112)68(49-104)133-96)141-98-86(120)79(113)74(108)66(47-102)134-98/h25,27,29,31,33,35,37,39,41,43,45,64,66-100,102-105,107-123H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,101,106)(H,124,125)(H,126,127)/p-3/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t64-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89-,90+,91+,92+,93-,94+,95-,96-,97-,98+,99+,100+/m0/s1 C100H164NO42P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-28 InChIKey VLXBKAVNXAYIFK-NNXCNTITSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-29 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C107H176NO48P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-29 InChI InChI=1S/C107H179NO48P2/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-141-157(135,136)156-158(137,138)155-100-74(108-66(14)114)96(78(119)68(48-110)143-100)151-106-92(133)97(75(116)65(13)142-106)152-105-90(131)84(125)86(127)95(150-105)71(51-113)146-103-88(129)82(123)77(118)73(148-103)53-139-101-87(128)81(122)76(117)72(147-101)52-140-102-91(132)98(79(120)69(49-111)144-102)154-107-93(134)99(80(121)70(50-112)145-107)153-104-89(130)83(124)85(126)94(149-104)67(115)47-109/h25,27,29,31,33,35,37,39,41,43,45,65,67-107,109-113,115-134H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,108,114)(H,135,136)(H,137,138)/p-3/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t65-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92-,93+,94+,95+,96+,97+,98-,99-,100+,101-,102-,103-,104+,105+,106+,107+/m0/s1 C107H176NO48P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-29 InChIKey QELVMWBXKRCQQT-FLNSXZEKSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-3 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-3 InChI InChI=1S/C80H154N2O23P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-63(84)57-69(88)81-73-77(102-71(90)59-65(86)55-51-47-43-38-34-28-24-20-16-12-8-4)75(92)68(101-80(73)105-107(96,97)98)62-99-79-74(82-70(89)58-64(85)54-50-45-41-37-33-27-23-19-15-11-7-3)78(76(67(61-83)100-79)104-106(93,94)95)103-72(91)60-66(87)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,93,94,95)(H2,96,97,98)/p-6/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-3 InChIKey CEQXPKFEIWUCPU-KWVPDRRSSA-H Marvin 26.1 7 2026-09-18 -CPD2DNV-30 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]8O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C114H188NO54P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-30 InChI InChI=1S/C114H191NO54P2/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-152-170(146,147)169-171(148,149)168-106-76(115-67(14)122)101(80(128)70(49-118)154-106)163-112-95(143)102(77(125)66(13)153-112)164-111-92(140)86(134)88(136)100(162-111)73(52-121)157-109-90(138)84(132)79(127)75(159-109)54-150-107-89(137)83(131)78(126)74(158-107)53-151-108-94(142)103(81(129)71(50-119)155-108)165-113-96(144)104(82(130)72(51-120)156-113)166-114-97(145)105(93(141)99(161-114)69(124)48-117)167-110-91(139)85(133)87(135)98(160-110)68(123)47-116/h25,27,29,31,33,35,37,39,41,43,45,66,68-114,116-121,123-145H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,115,122)(H,146,147)(H,148,149)/p-3/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t66-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84-,85-,86-,87-,88-,89+,90+,91-,92-,93+,94+,95-,96+,97-,98+,99+,100+,101+,102+,103-,104-,105-,106+,107-,108-,109-,110+,111+,112+,113+,114+/m0/s1 C114H188NO54P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-30 InChIKey ISWRKPPEVDKSER-CCAZMQTJSA-K Marvin 26.1 7 2026-09-18 -CPD2DNV-31 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]8O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]9O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C121H200NO60P2 -3 Marvin 26.1 7 2026-09-18 -CPD2DNV-31 InChI InChI=1S/C121H203NO60P2/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-163-183(157,158)182-184(159,160)181-112-78(122-68(14)130)106(82(137)72(50-126)165-112)175-118-98(153)107(79(134)67(13)164-118)176-117-94(149)88(143)90(145)105(174-117)75(53-129)168-115-92(147)86(141)81(136)77(170-115)55-161-113-91(146)85(140)80(135)76(169-113)54-162-114-97(152)108(83(138)73(51-127)166-114)177-119-99(154)109(84(139)74(52-128)167-119)178-120-101(156)111(96(151)104(172-120)71(133)49-125)180-121-100(155)110(95(150)103(173-121)70(132)48-124)179-116-93(148)87(142)89(144)102(171-116)69(131)47-123/h25,27,29,31,33,35,37,39,41,43,45,67,69-121,123-129,131-156H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,122,130)(H,157,158)(H,159,160)/p-3/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t67-,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98-,99+,100-,101-,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112+,113-,114-,115-,116+,117+,118+,119+,120+,121+/m0/s1 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InChI=1S/C181H302N4O102P2/c1-68(2)31-21-32-69(3)33-22-34-70(4)35-23-36-71(5)37-24-38-72(6)39-25-40-73(7)41-26-42-74(8)43-27-44-75(9)45-28-46-76(10)47-29-48-77(11)49-30-50-78(12)51-52-250-288(244,245)287-289(246,247)286-166-102(182-83(17)199)151(114(214)92(58-191)255-166)274-175-139(239)155(109(209)82(16)254-175)279-174-135(235)124(224)126(226)147(270-174)96(62-195)264-172-133(233)123(223)113(213)101(266-172)67-248-167-129(229)122(222)112(212)100(265-167)66-249-168-138(238)156(115(215)93(59-192)256-168)280-177-141(241)158(117(217)95(61-194)259-177)281-178-142(242)159(136(236)145(267-178)88(204)54-187)282-179-143(243)160(137(237)146(268-179)89(205)55-188)283-181-162(128(228)127(227)144(269-181)87(203)53-186)285-165-105(185-86(20)202)154(277-171-132(232)120(220)108(208)81(15)253-171)150(99(65-198)263-165)273-180-161(125(225)111(211)91(57-190)260-180)284-164-104(184-85(19)201)153(276-170-131(231)119(219)107(207)80(14)252-170)149(98(64-197)262-164)272-176-140(240)157(116(216)94(60-193)258-176)278-163-103(183-84(18)200)152(275-169-130(230)118(218)106(206)79(13)251-169)148(97(63-196)261-163)271-173-134(234)121(221)110(210)90(56-189)257-173/h31,33,35,37,39,41,43,45,47,49,51,79-82,87-181,186-198,203-243H,21-30,32,34,36,38,40,42,44,46,48,50,52-67H2,1-20H3,(H,182,199)(H,183,200)(H,184,201)(H,185,202)(H,244,245)(H,246,247)/p-6/b69-33+,70-35+,71-37-,72-39-,73-41-,74-43-,75-45-,76-47-,77-49-,78-51-/t79-,80-,81-,82-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110-,111-,112+,113+,114+,115+,116-,117+,118+,119+,120+,121-,122-,123-,124-,125-,126-,127-,128-,129+,130-,131-,132-,133+,134+,135-,136+,137+,138+,139-,140+,141+,142-,143-,144+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156-,157-,158-,159-,160-,161+,162-,163-,164+,165+,166+,167-,168-,169-,170-,171-,172-,173-,174+,175+,176-,177+,178+,179+,180-,181+/m0/s1 C181H296N4O102P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-40 InChIKey CJXHQTLMQXZWIY-ZPXJEBACSA-H Marvin 26.1 7 2026-09-18 -CPD2DNV-41 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@H]6[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](O[C@@H]9[C@H](O)[C@@H](O[C@@H]%10[C@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@H](OC[C@H]%13O[C@H](OC[C@H]%14O[C@H](O[C@H](CO)[C@H]%15O[C@H](O[C@@H]%16[C@H](O)[C@H](C)O[C@H](O[C@H]%17[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%17N=C(C)[O-])[C@H]%16O)[C@@H](O)[C@@H](O)[C@@H]%15O)[C@H](O)[C@@H](O)[C@@H]%14O)[C@H](O)[C@@H](O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)O[C@H]([C@H](O)CO)[C@H]%10O)O[C@H]([C@H](O)CO)[C@H]9O)O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]8O)[C@H](N=C(C)[O-])[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@H](O)[C@@H]6O)[C@H](N=C(C)[O-])[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](N=C(C)[O-])[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-41 InChI InChI=1S/C187H312N4O106P2/c1-69(2)32-22-33-70(3)34-23-35-71(4)36-24-37-72(5)38-25-39-73(6)40-26-41-74(7)42-27-43-75(8)44-28-45-76(9)46-29-47-77(10)48-30-49-78(11)50-31-51-79(12)52-53-258-298(252,253)297-299(254,255)296-171-104(188-85(18)205)155(117(221)94(59-197)264-171)283-180-143(247)159(112(216)84(17)263-180)288-179-139(243)127(231)130(234)151(279-179)98(63-201)273-178-138(242)126(230)116(220)103(275-178)68-256-172-133(237)125(229)115(219)102(274-172)67-257-173-142(246)160(118(222)95(60-198)265-173)289-182-145(249)162(120(224)97(62-200)267-182)290-183-146(250)163(140(244)149(276-183)90(210)55-193)291-184-147(251)164(141(245)150(277-184)91(211)56-194)292-187-167(132(236)131(235)148(278-187)89(209)54-192)294-170-107(191-88(21)208)158(286-176-136(240)123(227)110(214)82(15)261-176)154(101(66-204)272-170)281-185-165(128(232)113(217)92(57-195)268-185)293-169-106(190-87(20)207)156(284-174-134(238)121(225)108(212)80(13)259-174)152(99(64-202)271-169)280-181-144(248)161(119(223)96(61-199)266-181)287-168-105(189-86(19)206)157(285-175-135(239)122(226)109(213)81(14)260-175)153(100(65-203)270-168)282-186-166(129(233)114(218)93(58-196)269-186)295-177-137(241)124(228)111(215)83(16)262-177/h32,34,36,38,40,42,44,46,48,50,52,80-84,89-187,192-204,209-251H,22-31,33,35,37,39,41,43,45,47,49,51,53-68H2,1-21H3,(H,188,205)(H,189,206)(H,190,207)(H,191,208)(H,252,253)(H,254,255)/p-6/b70-34+,71-36+,72-38-,73-40-,74-42-,75-44-,76-46-,77-48-,78-50-,79-52-/t80-,81-,82-,83-,84-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138+,139-,140+,141+,142+,143-,144+,145+,146-,147-,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160-,161-,162-,163-,164-,165+,166+,167-,168-,169+,170+,171+,172-,173-,174-,175-,176-,177-,178-,179+,180+,181-,182+,183+,184+,185-,186-,187+/m0/s1 C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-41 InChIKey GADFYTMNQOLWLW-XJBFKPQSSA-H Marvin 26.1 7 2026-09-18 -CPD2DNV-42 SMILE [NH3+]CCCCNC(F)=N C5H13FN3 1 Marvin 26.1 7 2026-09-18 -CPD2DNV-42 InChI InChI=1S/C5H12FN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+1 C5H13FN3 1 Marvin 26.1 7 2026-09-18 -CPD2DNV-42 InChIKey JWVRFTMTEFDMHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -CPD2DNV-43 SMILE [NH3+]CCCCNC(Cl)=[NH2+] C5H14ClN3 2 Marvin 26.1 7 2026-09-18 -CPD2DNV-43 InChI InChI=1S/C5H12ClN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+2 C5H14ClN3 2 Marvin 26.1 7 2026-09-18 -CPD2DNV-43 InChIKey UVUHNGZPIQBVSD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CPD2DNV-5 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-5 InChI InChI=1S/C96H178N2O37P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-67(101)57-77(108)97-81-89(129-79(110)59-69(103)55-51-47-43-38-34-28-24-20-16-12-8-4)85(114)75(127-92(81)135-137(122,123)124)65-125-91-82(98-78(109)58-68(102)54-50-45-41-37-33-27-23-19-15-11-7-3)90(130-80(111)60-70(104)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2)88(134-136(119,120)121)76(128-91)66-126-95(93(115)116)62-74(84(113)87(132-95)73(107)64-100)131-96(94(117)118)61-71(105)83(112)86(133-96)72(106)63-99/h67-76,81-92,99-107,112-114H,5-66H2,1-4H3,(H,97,108)(H,98,109)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-5 InChIKey DPZJODFIKHXYGR-PZSIGWFVSA-F Marvin 26.1 7 2026-09-18 -CPD2DNV-6 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCCCC C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-6 InChI InChI=1S/C114H212N2O38P2/c1-6-11-16-21-26-31-36-39-40-43-48-53-58-63-68-73-96(127)145-87(72-67-62-57-52-45-35-30-25-20-15-10-5)77-95(126)116-100-108(149-98(129)76-86(121)71-66-61-56-51-47-42-38-33-28-23-18-13-8-3)106(153-155(137,138)139)93(83-144-113(111(133)134)79-91(102(131)105(151-113)90(124)81-118)150-114(112(135)136)78-88(122)101(130)104(152-114)89(123)80-117)147-109(100)143-82-92-103(132)107(148-97(128)75-85(120)70-65-60-55-49-44-34-29-24-19-14-9-4)99(110(146-92)154-156(140,141)142)115-94(125)74-84(119)69-64-59-54-50-46-41-37-32-27-22-17-12-7-2/h84-93,99-110,117-124,130-132H,6-83H2,1-5H3,(H,115,125)(H,116,126)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-6 InChIKey NMLPBYMKBALXGR-FUXFHGLKSA-F Marvin 26.1 7 2026-09-18 -CPD2DNV-7 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-7 InChI InChI=1S/C128H238N2O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)159-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(164-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)160-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(168-170(151,152)153)106(96-158-127(125(147)148)92-104(116(145)119(166-127)103(137)94-132)165-128(126(149)150)91-101(135)115(144)118(167-128)102(136)93-131)162-123(114)157-95-105-117(146)121(163-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(124(161-105)169-171(154,155)156)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-146H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,147,148)(H,149,150)(H2,151,152,153)(H2,154,155,156)/p-8/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127-,128-/m1/s1 C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-18 -CPD2DNV-7 InChIKey DHVQQCKMQAJNNP-OFQBUTOVSA-F Marvin 26.1 7 2026-09-18 -CPD2DNV-8 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H231N2O36P -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-8 InChI InChI=1S/C128H237N2O36P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)157-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(162-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)158-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(166-167(152,153)154)106(96-156-127(125(148)149)92-104(116(145)119(164-127)103(137)94-132)163-128(126(150)151)91-101(135)115(144)118(165-128)102(136)93-131)160-124(114)155-95-105-117(146)121(161-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(123(147)159-105)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-147H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,148,149)(H,150,151)(H2,152,153,154)/p-6/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,127-,128-/m1/s1 C128H231N2O36P -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-8 InChIKey SNQCZLYWOFNGET-CHQCKWDCSA-H Marvin 26.1 7 2026-09-18 -CPD2DNV-9 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-9 InChI InChI=1S/C130H243N3O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-111(143)162-101(83-77-71-65-59-52-41-35-29-23-17-11-5)91-110(142)133-116-124(167-114(146)92-102(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)163-112(144)86-80-74-67-61-53-42-36-30-24-18-12-6)122(171-173(154,155)156)108(98-160-129(127(150)151)94-106(118(148)121(169-129)105(140)96-135)168-130(128(152)153)93-103(138)117(147)120(170-130)104(139)95-134)165-125(116)159-97-107-119(149)123(166-113(145)90-100(137)82-76-70-64-57-51-40-34-28-22-16-10-4)115(126(164-107)172-174(157,158)161-88-87-131)132-109(141)89-99(136)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h99-108,115-126,134-140,147-149H,7-98,131H2,1-6H3,(H,132,141)(H,133,142)(H,150,151)(H,152,153)(H,157,158)(H2,154,155,156)/p-6/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-18 -CPD2DNV-9 InChIKey COMLULNXIYHTDC-AEILIXROSA-H Marvin 26.1 7 2026-09-18 -CPD2G6Z-10 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[NH3+] C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-18 -CPD2G6Z-10 InChI InChI=1S/C100H186N3O37P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-84(110)130-75(59-53-49-43-37-33-27-21-15-9-3)65-83(109)103-90-96(136-87(113)67-76(60-54-47-40-29-23-17-11-5)131-86(112)66-77(132-88(114)69-101)61-55-48-41-30-24-18-12-6)94(139-142(122,123)124)81(72-129-100(99(117)118)68-79(138-141(119,120)121)91(115)93(137-100)78(107)70-104)134-97(90)128-71-80-92(116)95(135-85(111)64-74(106)58-52-45-39-28-22-16-10-4)89(98(133-80)140-143(125,126)127)102-82(108)63-73(105)57-51-46-42-36-32-26-20-14-8-2/h73-81,89-98,104-107,115-116H,7-72,101H2,1-6H3,(H,102,108)(H,103,109)(H,117,118)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)/p-8/t73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100-/m1/s1 C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-18 -CPD2G6Z-10 InChIKey ZLZMZHADXVVVMJ-DRWJBZHBSA-F Marvin 26.1 7 2026-09-18 -CPD2G6Z-11 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)CN=C([O-])C[NH3+] C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-11 InChI InChI=1S/C102H189N4O38P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-86(114)134-76(59-53-49-43-37-33-27-21-15-9-3)65-84(112)106-92-98(140-89(117)67-77(60-54-47-40-29-23-17-11-5)135-88(116)66-78(61-55-48-41-30-24-18-12-6)136-90(118)70-104-85(113)69-103)96(143-146(126,127)128)82(73-133-102(101(121)122)68-80(142-145(123,124)125)93(119)95(141-102)79(110)71-107)138-99(92)132-72-81-94(120)97(139-87(115)64-75(109)58-52-45-39-28-22-16-10-4)91(100(137-81)144-147(129,130)131)105-83(111)63-74(108)57-51-46-42-36-32-26-20-14-8-2/h74-82,91-100,107-110,119-120H,7-73,103H2,1-6H3,(H,104,113)(H,105,111)(H,106,112)(H,121,122)(H2,123,124,125)(H2,126,127,128)(H2,129,130,131)/p-9/t74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-11 InChIKey UMWQOLCMVBCATC-MKBDBFLPSA-E Marvin 26.1 7 2026-09-18 -CPD2G6Z-15 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD2G6Z-15 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-18 -CPD2G6Z-15 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-18 -CPD2G6Z-3 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-18 -CPD2G6Z-3 InChI InChI=1S/C90H170N2O26P2/c1-7-13-19-25-31-34-35-38-44-50-56-62-79(99)111-73(60-54-49-43-37-33-27-21-15-9-3)66-78(98)92-84-88(116-82(102)67-74(61-55-48-41-30-24-18-12-6)112-80(100)64-71(95)58-52-45-39-28-22-16-10-4)86(117-119(104,105)106)75(68-93)113-89(84)110-69-76-85(103)87(115-81(101)65-72(96)59-53-46-40-29-23-17-11-5)83(90(114-76)118-120(107,108)109)91-77(97)63-70(94)57-51-47-42-36-32-26-20-14-8-2/h70-76,83-90,93-96,103H,7-69H2,1-6H3,(H,91,97)(H,92,98)(H2,104,105,106)(H2,107,108,109)/p-6/t70-,71-,72-,73-,74-,75-,76-,83-,84-,85-,86-,87-,88-,89-,90-/m1/s1 C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-18 -CPD2G6Z-3 InChIKey LPQSAHHXMSQLDG-KQTAWNBPSA-H Marvin 26.1 7 2026-09-18 -CPD2G6Z-4 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H]([C@@H](CO)O[C@@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@H]4O[C@H]4O[C@H]([C@@H](O)COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-18 -CPD2G6Z-4 InChI InChI=1S/C150H272N3O78P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-103(171)208-85(60-54-49-43-37-33-27-21-15-9-3)66-102(170)153-109-135(219-106(174)67-86(61-55-48-41-30-24-18-12-6)209-104(172)64-83(163)58-52-45-39-28-22-16-10-4)133(230-233(198,199)200)100(217-141(109)205-78-98-113(178)134(218-105(173)65-84(164)59-53-46-40-29-23-17-11-5)108(142(215-98)231-234(201,202)203)152-101(169)63-82(162)57-51-47-42-36-32-26-20-14-8-2)80-206-149(148(193)194)69-92(229-232(195,196)197)131(130(228-149)89(167)71-155)223-147-126(191)136(137(132(224-147)97(76-160)214-143-122(187)116(181)111(176)94(73-157)212-143)226-146-123(188)117(182)112(177)99(216-146)79-207-150(81-161)138(192)114(179)95(74-158)227-150)225-139-91(68-87(165)127(220-139)96(75-159)213-145-125(190)118(183)120(185)128(221-145)88(166)70-154)210-144-124(189)119(184)121(186)129(222-144)90(168)77-204-140-107(151)115(180)110(175)93(72-156)211-140/h82-100,107-147,154-168,175-192H,7-81,151H2,1-6H3,(H,152,169)(H,153,170)(H,193,194)(H2,195,196,197)(H2,198,199,200)(H2,201,202,203)/p-8/t82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92-,93-,94-,95-,96-,97+,98-,99-,100-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118-,119+,120-,121+,122-,123-,124+,125-,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140?,141-,142-,143-,144+,145-,146+,147+,149-,150-/m1/s1 C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-18 -CPD2G6Z-4 InChIKey VLOMCFAMPXAZTQ-ZHNZPHDHSA-F Marvin 26.1 7 2026-09-18 -CPD2G6Z-5 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD2G6Z-5 InChI InChI=1S/C64H122N2O23P2/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(86-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)52(85-64(57)89-91(80,81)82)46-83-63-58(66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2)62(60(51(45-67)84-63)88-90(77,78)79)87-56(75)44-50(71)40-36-30-26-20-16-12-8-4/h47-52,57-64,67-71,76H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,77,78,79)(H2,80,81,82)/p-6/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-18 -CPD2G6Z-5 InChIKey ZWYSPTKZXHBFOJ-DHTDKCAWSA-H Marvin 26.1 7 2026-09-18 -CPD2G6Z-6 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-6 InChI InChI=1S/C72H135N2O33P3/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(81)73-61-67(102-59(83)43-51(78)39-35-29-25-19-15-11-7-3)64(86)55(100-70(61)107-110(95,96)97)47-98-69-62(74-58(82)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(103-60(84)44-52(79)40-36-30-26-20-16-12-8-4)66(106-109(92,93)94)56(101-69)48-99-72(71(87)88)45-54(105-108(89,90)91)63(85)65(104-72)53(80)46-75/h49-56,61-70,75-80,85-86H,5-48H2,1-4H3,(H,73,81)(H,74,82)(H,87,88)(H2,89,90,91)(H2,92,93,94)(H2,95,96,97)/p-9/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-6 InChIKey PTRHVQHHTWHHPU-POCMSIGLSA-E Marvin 26.1 7 2026-09-18 -CPD2G6Z-7 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-7 InChI InChI=1S/C86H161N2O34P3/c1-6-11-16-21-26-29-30-33-38-43-48-53-72(96)114-65(52-47-42-37-32-28-23-18-13-8-3)57-71(95)88-76-82(118-74(98)56-64(92)51-46-40-35-25-20-15-10-5)80(121-124(106,107)108)69(61-113-86(85(101)102)58-67(120-123(103,104)105)77(99)79(119-86)66(93)59-89)116-83(76)112-60-68-78(100)81(117-73(97)55-63(91)50-45-39-34-24-19-14-9-4)75(84(115-68)122-125(109,110)111)87-70(94)54-62(90)49-44-41-36-31-27-22-17-12-7-2/h62-69,75-84,89-93,99-100H,6-61H2,1-5H3,(H,87,94)(H,88,95)(H,101,102)(H2,103,104,105)(H2,106,107,108)(H2,109,110,111)/p-9/t62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m1/s1 C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-7 InChIKey AKQXQXLQEVRFQV-HHWRKXCCSA-E Marvin 26.1 7 2026-09-18 -CPD2G6Z-8 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-8 InChI InChI=1S/C98H183N2O36P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-83(108)127-75(60-54-49-43-37-33-27-21-15-9-3)66-82(107)100-88-94(132-86(111)67-76(61-55-48-41-30-24-18-12-6)128-84(109)64-73(103)58-52-45-39-28-22-16-10-4)92(135-138(119,120)121)80(71-126-98(97(114)115)68-78(134-137(116,117)118)89(112)91(133-98)77(105)69-101)130-95(88)125-70-79-90(113)93(131-85(110)65-74(104)59-53-46-40-29-23-17-11-5)87(96(129-79)136-139(122,123)124)99-81(106)63-72(102)57-51-47-42-36-32-26-20-14-8-2/h72-80,87-96,101-105,112-113H,7-71H2,1-6H3,(H,99,106)(H,100,107)(H,114,115)(H2,116,117,118)(H2,119,120,121)(H2,122,123,124)/p-9/t72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98-/m1/s1 C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-18 -CPD2G6Z-8 InChIKey ZSERNXRZDBWVQC-PDMXMMNZSA-E Marvin 26.1 7 2026-09-18 -CPD2G6Z-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](O)CCO C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD2G6Z-9 InChI InChI=1S/C20H31N6O17P2/c1-6-9(23-16(33)7(28)2-3-27)12(30)14(32)19(40-6)42-45(37,38)43-44(35,36)39-4-8-11(29)13(31)18(41-8)26-5-22-10-15(26)24-20(21)25-17(10)34/h5-9,11-14,18-19,27-32H,2-4H2,1H3,(H5-,21,23,24,25,33,34,35,36,37,38)/q-1/p-3/t6-,7-,8-,9-,11-,12+,13-,14+,18-,19-/m1/s1 C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-18 -CPD2G6Z-9 InChIKey YMSBPNJVUVDKBT-PIBSZZAPSA-K Marvin 26.1 7 2026-09-18 -CPD3DJ-11366 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-18 -CPD3DJ-11366 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-18 -CPD3DJ-11366 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-18 -CPD3DJ-82 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -CPD3O-0 SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O 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InChI=1S/C22H32O5/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20(24)21(25)17-18-22(26)27/h3-4,6-13,15-16,19-21,23-25H,2,5,14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20-,21+/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-63 InChIKey YKPLJNOOLKUEBS-MMOUQCFBSA-M Marvin 26.1 7 2026-09-18 -CPD66-64 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-64 InChI InChI=1S/C22H32O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19-21,23-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20+,21-/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-64 InChIKey OIWTWACQMDFHJG-CCFUIAGSSA-M Marvin 26.1 7 2026-09-18 -CPD66-65 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-65 InChI InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+,21-/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-65 InChIKey IKFAUGXNBOBQDM-XFMPMKITSA-M Marvin 26.1 7 2026-09-18 -CPD66-68 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD66-68 InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+/t19-/m1/s1 C20H29O3 -1 Marvin 26.1 7 2026-09-18 -CPD66-68 InChIKey LRWYBGFSVUBWMO-UAAZXLHOSA-M Marvin 26.1 7 2026-09-18 -CPD66-69 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-69 InChI InChI=1S/C20H30O5/c1-2-18(21)14-11-9-7-5-3-4-6-8-10-12-15-19(25-24)16-13-17-20(22)23/h3-4,7-12,14-15,18-19,21,24H,2,5-6,13,16-17H2,1H3,(H,22,23)/p-1/b4-3-,9-7-,10-8-,14-11+,15-12+/t18-,19-/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-69 InChIKey JIOJPWROWDJRKM-NNQKPOSRSA-M Marvin 26.1 7 2026-09-18 -CPD66-70 SMILE CC[C@@H](O)\C=C\C=C/C\C=C\C=C\C=C\C1OC1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-70 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3+,8-6-,9-7+,13-10+,14-11+/t17-,18?,19?/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-70 InChIKey ZPAJZAMPZXISSE-LZXXFFAVSA-M Marvin 26.1 7 2026-09-18 -CPD66-71 SMILE CC\C=C/C[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-71 InChI 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InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20?,21?/m1/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-75 InChIKey BOFBVWROGCPAFH-ZIVUHKPCSA-M Marvin 26.1 7 2026-09-18 -CPD66-76 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-76 InChI InChI=1S/C22H32O5/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(27-26)18-13-9-14-19-22(24)25/h3,5-13,16-17,20-21,23,26H,2,4,14-15,18-19H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,10-3-,13-9-,16-11+,17-12+/t20-,21+/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-76 InChIKey CEMNNVWBEJGCOI-XGTWDWJNSA-M Marvin 26.1 7 2026-09-18 -CPD66-77 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/C=C/[C@H](CCC([O-])=O)OO C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-77 InChI InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/p-1/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-77 InChIKey ZKUDWLWHTKEJGJ-OSKNXYPTSA-M Marvin 26.1 7 2026-09-18 -CPD66-78 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/C=C/C1OC1CCC([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-78 InChI InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21?/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-78 InChIKey JQSJFHDWAHTRSL-JXXQTRHPSA-M Marvin 26.1 7 2026-09-18 -CPD66-79 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1C\C=C/CCC([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-79 InChI InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-79 InChIKey BOFBVWROGCPAFH-LDOXQWQISA-M Marvin 26.1 7 2026-09-18 -CPD66-80 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-80 InChI InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-18 -CPD66-80 InChIKey BNHQALRBDJVUQB-YTQNUIGOSA-M Marvin 26.1 7 2026-09-18 -CPD66-81 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-18 -CPD66-81 InChI 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InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26?,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 -CYANIDIN-3-O-RHAMNOSYLGLUCOSIDE InChIKey USNPULRDBDVJAO-SXXMCEBJSA-N Marvin 26.1 7 2026-09-18 -CYANURIC-ACID SMILE Oc1nc(O)nc(O)n1 C3H3N3O3 0 Marvin 26.1 7 2026-09-18 -CYANURIC-ACID InChI InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9) C3H3N3O3 0 Marvin 26.1 7 2026-09-18 -CYANURIC-ACID InChIKey ZFSLODLOARCGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCASIN SMILE C\[N+]([O-])=N\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C8H16N2O7 0 Marvin 26.1 7 2026-09-18 -CYCASIN InChI InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/b10-9-/t4-,5-,6+,7-,8-/m1/s1 C8H16N2O7 0 Marvin 26.1 7 2026-09-18 -CYCASIN InChIKey YHLRMABUJXBLCK-LBCXAKKBSA-N Marvin 26.1 7 2026-09-18 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC2OC12 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(38)25(39)31-7-6-17(36)30-8-9-57-27(40)14-4-3-5-15-20(14)50-15)11-49-56(46,47)53-55(44,45)48-10-16-21(52-54(41,42)43)19(37)26(51-16)35-13-34-18-23(29)32-12-33-24(18)35/h3-5,12-13,15-16,19-22,26,37-38H,6-11H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t15?,16-,19-,20?,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEX-13-DIENE-56-DIHYDROXY-1-CARBO InChIKey LPLMOOBQLPTXLP-XOADNVFSSA-I Marvin 26.1 7 2026-09-18 -CYCLOHEXA-15-DIENE-1-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCC=C1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEXA-15-DIENE-1-CARBONYL-COA InChI InChI=1S/C28H42N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6-7,14-15,17,20-22,26,37-38H,3,5,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEXA-15-DIENE-1-CARBONYL-COA InChIKey IHXBZDHPKCDGKN-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CYCLOHEXANE-13-DIONE SMILE O=C1CCCC(=O)[CH-]1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 -CYCLOHEXANE-13-DIONE InChI InChI=1S/C6H7O2/c7-5-2-1-3-6(8)4-5/h4H,1-3H2/q-1 C6H7O2 -1 Marvin 26.1 7 2026-09-18 -CYCLOHEXANE-13-DIONE InChIKey OXUZMGQKLDBBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCLOHEXANOL SMILE OC1CCCCC1 C6H12O 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXANOL InChI InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2 C6H12O 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXANOL InChIKey HPXRVTGHNJAIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCLOHEXANONE SMILE O=C1CCCCC1 C6H10O 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXANONE InChI InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 C6H10O 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXANONE InChIKey JHIVVAPYMSGYDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCLOHEXYL-ISOCYANIDE SMILE [C-]#[N+]C1CCCCC1 C7H11N 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXYL-ISOCYANIDE InChI InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2 C7H11N 0 Marvin 26.1 7 2026-09-18 -CYCLOHEXYL-ISOCYANIDE InChIKey XYZMOVWWVXBHDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCLOHEXYLCARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCCC1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEXYLCARBONYL-COA InChI InChI=1S/C28H46N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h14-17,20-22,26,37-38H,3-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H41N7O17P3S -5 Marvin 26.1 7 2026-09-18 -CYCLOHEXYLCARBONYL-COA InChIKey QRSKGVRHSLILFG-TYHXJLICSA-I Marvin 26.1 7 2026-09-18 -CYCLOPENTANOL SMILE OC1CCCC1 C5H10O 0 Marvin 26.1 7 2026-09-18 -CYCLOPENTANOL InChI InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 C5H10O 0 Marvin 26.1 7 2026-09-18 -CYCLOPENTANOL InChIKey XCIXKGXIYUWCLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYCLOPENTANONE SMILE O=C1CCCC1 C5H8O 0 Marvin 26.1 7 2026-09-18 -CYCLOPENTANONE InChI InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 C5H8O 0 Marvin 26.1 7 2026-09-18 -CYCLOPENTANONE InChIKey BGTOWKSIORTVQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CYPRIDINA-LUCIFERIN SMILE CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -CYPRIDINA-LUCIFERIN InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-18 -CYPRIDINA-LUCIFERIN InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-18 -CYS SMILE [NH3+][C@@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -CYS InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -CYS InChIKey XUJNEKJLAYXESH-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -CYS-GLY SMILE [NH3+][C@@H](CS)C([O-])=NCC([O-])=O C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 -CYS-GLY InChI InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3S -1 Marvin 26.1 7 2026-09-18 -CYS-GLY InChIKey ZUKPVRWZDMRIEO-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -CYSTAMINE SMILE [NH3+]CCSSCC[NH3+] C4H14N2S2 2 Marvin 26.1 7 2026-09-18 -CYSTAMINE InChI InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2S2 2 Marvin 26.1 7 2026-09-18 -CYSTAMINE InChIKey APQPRKLAWCIJEK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -CYTIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -CYTIDINE InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-18 -CYTIDINE InChIKey UHDGCWIWMRVCDJ-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -CYTOSINE SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-18 -CYTOSINE InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-18 -CYTOSINE InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Caldarchaetidylinositol SMILE OC[C@@H]1CO[*]O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[*]O1 C12H22O14P -1 Marvin 26.1 7 2026-09-18 -Calendoyl-Lipid SMILE CCCCC\C=C/C=C/C=C/CCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -Callose SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -Calmodulin-N6-methyl-L-lysine-22 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Calpain-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Calpain-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Calpain-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2 0 Marvin 26.1 7 2026-09-18 -Camphor SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-18 -Camphor InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Camphor InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Capsaicinoids SMILE COc1cc(CNC(=O)CC[*])ccc1O C11H14NO3 0 Marvin 26.1 7 2026-09-18 -Carbamates SMILE [*]OC(=O)N([*])[*] CNO2 0 Marvin 26.1 7 2026-09-18 -Carbapenems SMILE [O-]C(=O)C1=C([*])C([*])[C@@H]2C([*])C(=O)N12 C7H3NO3 -1 Marvin 26.1 7 2026-09-18 -Carbonyls SMILE [*]C([*])=O CO 0 Marvin 26.1 7 2026-09-18 -Carboxamides SMILE [*]N([*])C([*])=O CNO 0 Marvin 26.1 7 2026-09-18 -Carboxamidine SMILE [*]\[NH+]=C(\[*])N([*])[*] CHN2 1 Marvin 26.1 7 2026-09-18 -Carboxyadenylated-CysO SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Carboxyadenylated-MPT-synthases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Carboxyadenylated-TtuB SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Carboxyadenylated-URM1 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9P 1 Marvin 26.1 7 2026-09-18 -Carboxylate-siderophores SMILE OC(=O)C[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -Carboxylated-Biotinylated-MadF-Proteins SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C17H26N4O5S 0 Marvin 26.1 7 2026-09-18 -Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Carboxylic-esters SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 -Carboxymethylcellulose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27 -4 Marvin 26.1 7 2026-09-18 -Carboxypeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Carboxypeptidase-A2-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Carboxypeptidase-C-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Carboxypeptidase-T-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Carboxypeptidase-Taq-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Carboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCC[*] C39H69N3O12PS 0 Marvin 26.1 7 2026-09-18 -Carboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H50O5 -1 Marvin 26.1 7 2026-09-18 -Cardanols SMILE Oc1cccc([*])c1 C6H5O 0 Marvin 26.1 7 2026-09-18 -Carrageenans SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[*])[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O[*])[C@@H](O[*])O[C@@H]4CO[*])O[C@H](CO)[C@@H]3O[*])O[C@@H]2CO[*])[C@H](O)[C@@H](O[*])[C@H]1O[*] C24H34O21 0 Marvin 26.1 7 2026-09-18 -Carrageenoses SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O[*])[C@@H](O[C@H]2[C@@H](O[*])[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O[*])[C@@H](O[*])O5)[C@@H]2O[*])O3)[C@H](O[*])[C@@H](O[*])[C@H]1O[*] C24H30O19 0 Marvin 26.1 7 2026-09-18 -Carveols SMILE CC(=C)C1CC=C(C)C(O)C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -Carveols InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Carveols InChIKey BAVONGHXFVOKBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Carvones SMILE CC(=C)C1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-18 -Carvones InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-18 -Carvones InChIKey ULDHMXUKGWMISQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Caseins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-10-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-4-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-5-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Caspase-6-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 -Caspase-7-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 -Caspase-8-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5 0 Marvin 26.1 7 2026-09-18 -Caspase-9-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Castasterone-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C28H44O5 0 Marvin 26.1 7 2026-09-18 -Catechloamines SMILE Oc1ccc(cc1O)C([*])C[NH2+][*] C8H10NO2 1 Marvin 26.1 7 2026-09-18 -Catechols SMILE Oc1c(O)c([*])c([*])c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 -Cathepsin-X-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -CblC SMILE [*] 0 Marvin 26.1 7 2026-09-18 -CblD SMILE [*] 0 Marvin 26.1 7 2026-09-18 -CcmCDE-Complex SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -CcmCDE-Complex-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 -CcmE-Protein-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 -CcmE-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -CcmH-CcmG SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C([*])=O C20H28N8O8S4 2 Marvin 26.1 7 2026-09-18 -Cellobiosides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 -Cellodextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19 0 Marvin 26.1 7 2026-09-18 -Cellulose-D-Gluconate SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C24H40O21 -1 Marvin 26.1 7 2026-09-18 -Cellulose-D-glucono-1-5-lactone SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(=O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H39O20 0 Marvin 26.1 7 2026-09-18 -Cephalosporins SMILE [O-]C(=O)C1=C([*])CS[C@@H]2[C@H]([*])C(=O)N12 C7H4NO3S -1 Marvin 26.1 7 2026-09-18 -Cephamycins SMILE CO[C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C([O-])=O C8H6NO4S -1 Marvin 26.1 7 2026-09-18 -Ceramide-AH SMILE OC[C@H](NC(=O)C(O)[*])[C@H](O)\C=C\[C@H](O)[*] C8H13NO5 0 Marvin 26.1 7 2026-09-18 -Ceramide-AP SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)[*] C6H11NO5 0 Marvin 26.1 7 2026-09-18 -Ceramide-AS SMILE OC[C@H](NC(=O)C(O)[*])C(O)\C=C\[*] C7H11NO4 0 Marvin 26.1 7 2026-09-18 -Ceramide-AdS SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[*] C5H9NO4 0 Marvin 26.1 7 2026-09-18 -Ceramide-EOH SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[C@H](O)[*] C26H44NO6 0 Marvin 26.1 7 2026-09-18 -Ceramide-EOP SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[C@H](O)[*] C24H42NO6 0 Marvin 26.1 7 2026-09-18 -Ceramide-EOS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO5 0 Marvin 26.1 7 2026-09-18 -Ceramide-EOdS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5 0 Marvin 26.1 7 2026-09-18 -Ceramide-NH SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[C@H](O)[*] C8H15NO4 0 Marvin 26.1 7 2026-09-18 -Ceramide-NP SMILE OC[C@H](NC(=O)C[*])[C@H](O)[C@H](O)[*] C6H11NO4 0 Marvin 26.1 7 2026-09-18 -Ceramide-NS SMILE OC[C@H](NC(=O)C[*])[C@H](O)\C=C\[*] C7H11NO3 0 Marvin 26.1 7 2026-09-18 -Ceramide-NdS SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[*] C7H13NO3 0 Marvin 26.1 7 2026-09-18 -Ceramide-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 -Ceramide-Phosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6P 0 Marvin 26.1 7 2026-09-18 -Ceramide-Phosphoglycerolphosphates SMILE O[C@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H12NO11P2 -3 Marvin 26.1 7 2026-09-18 -Ceramide-Phosphoglycerols SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H13NO8P -1 Marvin 26.1 7 2026-09-18 -Ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3 0 Marvin 26.1 7 2026-09-18 -Ceramides-PE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H42N2O6P 0 Marvin 26.1 7 2026-09-18 -Cerebroside-3-sulfates SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11S -1 Marvin 26.1 7 2026-09-18 -Cerebrosides SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)C1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 -Cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PS 0 Marvin 26.1 7 2026-09-18 -Chalcone-Synthase SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Chalcone-Synthase-Tetraketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C29H38N3O12PS 0 Marvin 26.1 7 2026-09-18 -Chalcones SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2[*])cc1 C15H11O4 0 Marvin 26.1 7 2026-09-18 -Charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)C(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PS 0 Marvin 26.1 7 2026-09-18 -Charged-ALA-tRNAs SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-ARG-tRNAs SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H48N15O22P3 -1 Marvin 26.1 7 2026-09-18 -Charged-ASN-tRNAs SMILE N[C@@H](CC(N)=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H41N13O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 -Charged-CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CS)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3S -2 Marvin 26.1 7 2026-09-18 -Charged-D-Ala-Carrier-Proteins SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -Charged-GLN-tRNAs SMILE NC(=O)CC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H43N13O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-GLT-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3 -3 Marvin 26.1 7 2026-09-18 -Charged-GLY-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)C[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-HIS-tRNAs SMILE N[C@@H](Cc1c[nH]cn1)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C34H42N14O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-ILE-tRNAs SMILE CC[C@H](C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-LEU-tRNAs SMILE CC(C)C[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-LYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3 -1 Marvin 26.1 7 2026-09-18 -Charged-MET-tRNAs SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3S -2 Marvin 26.1 7 2026-09-18 -Charged-PHE-tRNAs SMILE N[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C37H44N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-PRO-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]2CCC[NH2+]2)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H42N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-PYL-tRNAs SMILE C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C40H54N14O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-SAM-Carrier-Proteins SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PS2 2 Marvin 26.1 7 2026-09-18 -Charged-SEC-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])C[SeH])[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3Se -2 Marvin 26.1 7 2026-09-18 -Charged-SER-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-THR-tRNAs SMILE C[C@@H](O)[C@H](N)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H42N12O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-TRP-tRNAs SMILE N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3 -2 Marvin 26.1 7 2026-09-18 -Charged-VAL-tRNAs SMILE CC(C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3 -2 Marvin 26.1 7 2026-09-18 -Charged-fMET-tRNAs SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3S 0 Marvin 26.1 7 2026-09-18 -Charged-peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS[*] C14H25N3O8PS 0 Marvin 26.1 7 2026-09-18 -Charged-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3 -1 Marvin 26.1 7 2026-09-18 -Chitin-NAc-2-deoxy-2-amino-D-gluconate SMILE CC(=O)N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C([O-])=O C32H52N4O22 -1 Marvin 26.1 7 2026-09-18 -Chitin-NAc-D-glucono-1-5-lactone SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO C32H51N4O21 0 Marvin 26.1 7 2026-09-18 -Chitodextrins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21 0 Marvin 26.1 7 2026-09-18 -Chitosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1O[*] C30H51N4O20 1 Marvin 26.1 7 2026-09-18 -Chitosan-fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1[*] C14H25N2O8 1 Marvin 26.1 7 2026-09-18 -Chlorides SMILE Cl[*] Cl 0 Marvin 26.1 7 2026-09-18 -Chlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3 C20H16N4 0 Marvin 26.1 7 2026-09-18 -Chlorins InChI InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12- C20H16N4 0 Marvin 26.1 7 2026-09-18 -Chlorins InChIKey SURLGNKAQXKNSP-DBLYXWCISA-N Marvin 26.1 7 2026-09-18 -Chlorophyllide-e SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H30MgN4O5 -1 Marvin 26.1 7 2026-09-18 -Cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2 0 Marvin 26.1 7 2026-09-18 -Cholesteryl-glucosides SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[*] C27H45O 0 Marvin 26.1 7 2026-09-18 -Chondroitin-D-glucuronates SMILE O[C@@H]1[C@@H](O)[C@H](O[*])[C@H](O[C@H]1O[*])C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-18 -Chondroitin-GalNAc-6S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50S2 -4 Marvin 26.1 7 2026-09-18 -Chondroitin-N-acetyl-galactosamines SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[*] C48H73N3O38 -1 Marvin 26.1 7 2026-09-18 -Chondroitin-Protein SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H80N3O44 -2 Marvin 26.1 7 2026-09-18 -Chondroitin-Sulfate-A SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15S -2 Marvin 26.1 7 2026-09-18 -Chondroitin-Sulfate-C SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15S -2 Marvin 26.1 7 2026-09-18 -Chondroitin-Sulfate-D SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 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InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10+,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -Chondroitin-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-WUDOWALASA-J Marvin 26.1 7 2026-09-18 -Chondroitin-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 -Chondroitins SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C([O-])=O C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 -Chrysolaminarin SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -Chymosin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Chymotrypsin-C-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -Chymotrypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -Cinnamoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -Cinnamoyl-CoAs InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -Cinnamoyl-CoAs InChIKey JVNVHNHITFVWIX-FUEUKBNZSA-I Marvin 26.1 7 2026-09-18 -Cis-2-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Cis-3-4-dehydrododecanoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-D3-cis-D5-tetradeca-dienoyl-ACPs SMILE CCCCCCCC\C=C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Cis-Delta5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-Delta7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-Prenyl-tRNAs SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Cis-delta-3-decenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-tetradec-7-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Citrate-Lyase-Citryl-Form SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C35H50N8O27P3S -3 Marvin 26.1 7 2026-09-18 -Citronellals SMILE CC(CCC=C(C)C)CC=O C10H18O 0 Marvin 26.1 7 2026-09-18 -Citronellals InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -Citronellals InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Citronellates SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-18 -Citronellates InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-18 -Citronellates InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Citronellols SMILE CC(CCO)CCC=C(C)C C10H20O 0 Marvin 26.1 7 2026-09-18 -Citronellols InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 C10H20O 0 Marvin 26.1 7 2026-09-18 -Citronellols InChIKey QMVPMAAFGQKVCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ClbB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbG-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -ClbH-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Cleaved-Type-IV-Prepillins SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NO 1 Marvin 26.1 7 2026-09-18 -CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CmaA-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 -CmaA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -CmaD-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 -CmaD-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Co-a-2-methyladenyl-cobamide SMILE C1(=O)CC[C@@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co-3]568([N+]2=CN([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](C)CN1)[C@H]3O)C1=C(N)NC(C)=NC21)[*])[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C59H88CoN16O14P 1 Marvin 26.1 7 2026-09-18 -Co-a-5-OCH3-6-CH3-BZD-cobamides SMILE [N+]1=2[Co-3]345([N+]6=C7C=C8[N+]3=C(C(=C3[C@@]([C@@H](CC(=O)N)[C@@H](N43)[C@]1([C@@](CC(N)=O)([C@H](CCC(N)=O)C=2C(C)=C6[C@](CC(=O)N)(C)[C@@H]7CCC(N)=O)C)C)(CCC(NC[C@@H](C)OP(O[C@@H]1[C@@H](CO)O[C@H](n2c[n+]5c3cc(c(cc23)C)OC)[C@@H]1O)(=O)[O-])=O)C)C)[C@H](C8(C)C)CCC(N)=O)[*] C62H88CoN13O15P 0 Marvin 26.1 7 2026-09-18 -Co-a-5-hydroxybenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)O)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C60H84CoN13O15P 0 Marvin 26.1 7 2026-09-18 -Co-a-5-methoxy-benzimidazole-cobamides SMILE c1(OC)ccc2n3c[n+](c2c1)[Co-3]124([N+]5=C6[C@H](C(C5=CC5=[N+]1C([C@](C)([C@@H]5CCC(N)=O)CC(N)=O)=C(C1=[N+]2[C@@](C)([C@@H]2N4C([C@](C)(CCC(NC[C@H](OP(O[C@H]4[C@@H](O)[C@@H]3O[C@@H]4CO)([O-])=O)C)=O)[C@H]2CC(N)=O)=C6C)[C@](C)([C@@H]1CCC(N)=O)CC(N)=O)C)(C)C)CCC(N)=O)[*] C61H86CoN13O15P 0 Marvin 26.1 7 2026-09-18 -Co-a-5-methylbenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)C)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C61H86CoN13O14P 0 Marvin 26.1 7 2026-09-18 -Co-a-adenyl-cobamide SMILE C([C@@H]1[C@@]2(CCC(NC[C@@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])ncnc5N)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C58H83CoN16O14P 0 Marvin 26.1 7 2026-09-18 -Co-a-benzimidazolyl-cobamides SMILE C1(C)(C)C2=CC3=[N+]4C([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)=C(C3=[N+]5[C@@]([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)(C)[C@H]3[C@@H]([C@]6(C)C7=C(C(=[N+]2[Co-3]45([*])([n+]2cn([C@@H]4[C@@H]([C@@H]([C@@H](CO)O4)OP(=O)(O[C@@H](CNC(CC6)=O)C)[O-])O)c4ccccc24)N37)[C@H]1CCC(=O)N)C)CC(=O)N)C C60H84CoN13O14P 0 Marvin 26.1 7 2026-09-18 -Co-a-guanyl-cobamide SMILE C1(=O)NC(N)=Nc2[n+]3[Co-3]456([N+]7=C8C(C)=C9[C@@](C)(CCC(=O)NC[C@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@@H](n(c3)c12)O[C@@H]%10CO)[C@@H](CC(N)=O)[C@H]([C@@]1([N+]4=C(C(C)=C2[N+]5=C(C=C7C(C)(C)[C@@H]8CCC(N)=O)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O)[C@H]([C@]1(C)CC(N)=O)CCC(N)=O)C)N69)[*] C58H83CoN16O15P 0 Marvin 26.1 7 2026-09-18 -Co-a-hypoxanthinyl-cobamides SMILE O[C@@H]1[C@H]2[C@@H](CO)O[C@@H]1n1c[n+]([Co-3]345([*])[N+]6=C7C(C)=C8[C@]([C@H]([C@H]([C@@]9([N+]3=C(C(C)=C3[N+]4=C([C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]9(CC(=O)N)C)C)N58)CC(=O)N)(CCC(=O)NC[C@H](C)OP([O-])(=O)O2)C)c2N=CNC(=O)c12 C58H82CoN15O15P 0 Marvin 26.1 7 2026-09-18 -Co1-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -Co2-MtaC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Co2-MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -CoI-Corrinoid-Fe-S-proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C67H95CoN16O16P 1 Marvin 26.1 7 2026-09-18 -CoI-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -CoI-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -CoII-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -CoM SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -CoM InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-18 -CoM InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Cob-I-alamin-CblC SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-18 -Cobalt-I-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -Cobalt-II-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 2 Marvin 26.1 7 2026-09-18 -Cobamides SMILE C1(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co--]568([*])[*]OP([O-])(=O)O[C@H](C)CN1)[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C48H72CoN11O11P 1 Marvin 26.1 7 2026-09-18 -Coelenteramides SMILE [*]Cc1nc(cnc1NC(=O)Cc1ccc([*])cc1)-c1ccc([*])cc1 C19H14N3O 0 Marvin 26.1 7 2026-09-18 -Coelenterazin-dioxetanone SMILE [*]Cc1nc(cnc1NC1(Cc2ccc([*])cc2)OOC1=O)-c1ccc([*])cc1 C20H14N3O3 0 Marvin 26.1 7 2026-09-18 -Coelenterazine-CBP SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H12N3O 0 Marvin 26.1 7 2026-09-18 -Coelenterazines SMILE [*]CC1=C2N=C(Cc3ccc([*])cc3)C(=O)N2C=C(N1)c1ccc([*])cc1 C20H14N3O 0 Marvin 26.1 7 2026-09-18 -Colanic-Acid-PP-Und SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@@H]5[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]7[C@H](C)O[C@@H](O[C@@H]8[C@H](C)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]9O)[C@@H](O)[C@@H]8OC(C)=O)[C@@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@H]9O[C@@H]%10CO[C@](C)(O[C@@H]%10[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7OC(C)=O)[C@@H]6O)[C@@H](O)[C@@H]5OC(C)=O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]7CO[C@](C)(O[C@@H]7[C@H](O)[C@H]6O)C([O-])=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4OC(C)=O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]5CO[C@](C)(O[C@@H]5[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2OC(C)=O)[C@@H]1O[*] C184H275O106P2 -8 Marvin 26.1 7 2026-09-18 -Collagens SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Compound-0 SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3S 4 Marvin 26.1 7 2026-09-18 -Compound-I SMILE N[Fe+4](N)(N)(N)(=O)SC[C@H](N[*])C([*])=O C3H12FeN5O2S 4 Marvin 26.1 7 2026-09-18 -Compound-II SMILE N[Fe+4](N)(N)([NH3+])(O)SC[C@H](N[*])C([*])=O C3H14FeN5O2S 5 Marvin 26.1 7 2026-09-18 -Compound-III SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3S 4 Marvin 26.1 7 2026-09-18 -Compound-With-Gamma-Glutamyl SMILE [O-]C(=O)C(CCC([*])=O)[NH2+][*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Coniferonoyl-Lipid SMILE CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H27O 0 Marvin 26.1 7 2026-09-18 -Coniferyl-Esters SMILE COc1cc(\C=C\COC([*])=O)ccc1O C11H11O4 0 Marvin 26.1 7 2026-09-18 -Core-Protein-L-Ser-Xyl SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6 1 Marvin 26.1 7 2026-09-18 -Core-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Core1 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12 1 Marvin 26.1 7 2026-09-18 -Core2 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 -Core5 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 -Core6 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 -Core7 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12 1 Marvin 26.1 7 2026-09-18 -Core8 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12 1 Marvin 26.1 7 2026-09-18 -Corrinoid-Adenosyltransferases SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Corrins SMILE [*]\C1=C2\N=C(\C(\[*])=C3/[NH+]=C(\C(\[*])=C4/NC([*])(C([*])([*])C4([*])[*])C4([*])N=C1C([*])([*])C4([*])[*])C([*])([*])C3([*])[*])C([*])([*])C2([*])[*] C19H2N4 1 Marvin 26.1 7 2026-09-18 -Coumarins SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-18 -Coumarins InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-18 -Coumarins InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -CpG-Sites SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)N1 C19H22N8O16P3 -3 Marvin 26.1 7 2026-09-18 -Crotonyl-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -Crotonyl-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -Crotonyl-TYPE-I-FAS-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -Cucurbitacins SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8 0 Marvin 26.1 7 2026-09-18 -Cullin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Cullin-N-NEDD8-yl-L-Lysine SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 -CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurA-ACPL-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurB-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurH-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurJ-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurK-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurL-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -CurM-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Curdlan SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -Cyanidin-3-O-rutinosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-18 -Cyanidin-3-O-rutinosides InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-18 -Cyanidin-3-O-rutinosides InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-18 -Cyanidin-rutinoside-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-18 -Cyanidin-rutinoside-glucosides InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-18 -Cyanidin-rutinoside-glucosides InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-18 -Cyanohydrins SMILE OC([*])([*])C#N C2HNO 0 Marvin 26.1 7 2026-09-18 -Cyanophycin SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C([*])=O)C([O-])=O C40H69N20O16 1 Marvin 26.1 7 2026-09-18 -Cyanophycin-aspartate SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C44H73N21O20 -1 Marvin 26.1 7 2026-09-18 -Cycic-Dipeptides SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -Cyclic-2-3-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -Cyclic-2-3-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -Cyclic-3-5-Nucleoside-Monophosphates SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5P -1 Marvin 26.1 7 2026-09-18 -Cyclic-3-5-Ribonucleoside-Monophosphates SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6P -1 Marvin 26.1 7 2026-09-18 -Cyclic-N6-threonylcarbamoyl-A37-tRNAs SMILE CC(O)C1N\C(OC1=O)=N\c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H16N6O13P2 -2 Marvin 26.1 7 2026-09-18 -Cyclic-Phosphate-Terminated-RNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2 -2 Marvin 26.1 7 2026-09-18 -Cyclopropane-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H74N7O14PS 0 Marvin 26.1 7 2026-09-18 -Cylidrospermopsin-Intermediate-ACP SMILE C\C(=C/CNC(N)=[NH2+])[C@@H](O)C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H46N6O11PS 1 Marvin 26.1 7 2026-09-18 -Cypemycin-C-Terminal-Cys SMILE CC(C)C[C@H](NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C([O-])=O C17H31N4O5S2 0 Marvin 26.1 7 2026-09-18 -Cypemycin-N-Z-ethenethiol SMILE CC(C)C[C@@H]1NC(=O)[C@H](CS\C=C/NC(=O)[C@H](NC1=O)C(C)C)[NH2+][*] C16H28N4O3S 1 Marvin 26.1 7 2026-09-18 -Cypemycin-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 -Cypemycin-N-terminal-dimethylalanine SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 -Cys-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -Cys-ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -Cys-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -Cys-Cys-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\NC(=O)C(\N)=C/S)=C/[S-] C20H31N5O10PS3 -1 Marvin 26.1 7 2026-09-18 -Cys-HctE-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -Cys-HctF-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -Cys-tRNA-Pro SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CS)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3S -2 Marvin 26.1 7 2026-09-18 -Cys2-Peroxiredoxin-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -CysO-S-Cysteine SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4S 1 Marvin 26.1 7 2026-09-18 -CysO-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -Cysteine-Desulfurase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Cysteinyl-cysteinyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -CytC-CcmH SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C26H36N11O10S4 3 Marvin 26.1 7 2026-09-18 -CytC-CcmH-Heme-CcmE SMILE CC(SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*])c1c(C)c2cc3c(CCn4cncc4C[C@H]([NH2+][*])C([*])=O)c(C)c4cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc1[n+]2[Fe-](n34)(n78)[n+]56 C66H74FeN18O15S4 3 Marvin 26.1 7 2026-09-18 -Cytidine-32-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine-34-tRNAIle2 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine-34-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine-34-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine-56-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine-In-Single-Stranded-DNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytidine4-tRNAGly-GCC SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytochrome-c-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Cytochrome-c-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 -Cytochrome-c-N-O-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Cytochrome-c-N6-methyl-lysine SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Cytochrome-c-S-methyl-methionine SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOS 2 Marvin 26.1 7 2026-09-18 -Cytochrome-c-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Cytochromes-B SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 -Cytochromes-B-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-B-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-B561-Ox SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-B561-Red SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-C-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-C-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-C550-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-C550-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-C552-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-C552-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-C554-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-C554-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-CL-Ox SMILE [Fe+3][*] Fe 3 Marvin 26.1 7 2026-09-18 -Cytochromes-CL-Red SMILE [Fe++][*] Fe 2 Marvin 26.1 7 2026-09-18 -Cytochromes-D SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 0 Marvin 26.1 7 2026-09-18 -Cytochromes-D-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-D-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 -2 Marvin 26.1 7 2026-09-18 -Cytochromes-b5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 -Cytochromes-b6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 -Cytochromes-c SMILE CC1SC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)NC([*])C(=O)N[C@@H](CSC(C)c2c(C)c3cc4c1c(C)c1cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc2[n+]3[Fe--](n78)(n41)[n+]56)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C50H53FeN11O10S2 0 Marvin 26.1 7 2026-09-18 -Cytochromes-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C34H32FeN4O4S2 0 Marvin 26.1 7 2026-09-18 -Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-32-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-32-In-tRNAs-Sers SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-32-tRNA-Thrs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-34-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-38-in-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-40-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-48-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-49-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-6666-In-Apolipoprotein-B-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine-8-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine2278-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Cytosine2870-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C(=O)[C@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m1/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChIKey MMPAYJAQJWVMJV-LVBGKUAWSA-O Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-18 -D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-18 -D-2-AMINO-HEXANO-6-LACTAM SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-18 -D-2-AMINO-HEXANO-6-LACTAM InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-18 -D-2-AMINO-HEXANO-6-LACTAM InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -D-2-hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -D-3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -D-3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -D-3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -D-3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -D-4-HYDROXY-2-KETO-GLUTARATE SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-18 -D-4-HYDROXY-2-KETO-GLUTARATE InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-18 -D-4-HYDROXY-2-KETO-GLUTARATE InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-18 -D-4-HYDROXYPHENYLGLYCINE SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -D-4-HYDROXYPHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -D-4-HYDROXYPHENYLGLYCINE InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -D-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 -D-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m1/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 -D-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-SNVBAGLBSA-M Marvin 26.1 7 2026-09-18 -D-5-Monosubstituted-Hydantoins SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 -D-6-P-GLUCONO-DELTA-LACTONE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-18 -D-6-P-GLUCONO-DELTA-LACTONE InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-18 -D-6-P-GLUCONO-DELTA-LACTONE InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-18 -D-ALA-D-ALA SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -D-ALA-D-ALA InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-18 -D-ALA-D-ALA InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-18 -D-ALANINE SMILE C[C@@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -D-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 -D-ALANINE InChIKey QNAYBMKLOCPYGJ-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -D-ALLOSE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-ALLOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-ALLOSE-6-PHOSPHATE InChIKey VFRROHXSMXFLSN-MOJAZDJTSA-L Marvin 26.1 7 2026-09-18 -D-ALLULOSE-6-PHOSPHATE SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-ALLULOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-ALLULOSE-6-PHOSPHATE InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-18 -D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-18 -D-ALTRONATE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -D-ALTRONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -D-ALTRONATE InChIKey RGHNJXZEOKUKBD-AIHAYLRMSA-M Marvin 26.1 7 2026-09-18 -D-APIOSE SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-APIOSE InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-APIOSE InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -D-ARABINOSE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-ARABINOSE InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-18 -D-Ala-DltC SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -D-Alanyl-SulM SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -D-Aldonolactones SMILE OCC1OC(=O)C(O)C(O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -D-Aldonolactones InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-18 -D-Aldonolactones InChIKey PHOQVHQSTUBQQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -D-Aldoses SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -D-Allopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Allopyranose InChIKey WQZGKKKJIJFFOK-IVMDWMLBSA-N Marvin 26.1 7 2026-09-18 -D-Allosamine SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -D-Allosamine InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -D-Allosamine InChIKey MSWZFWKMSRAUBD-RSVSWTKNSA-O Marvin 26.1 7 2026-09-18 -D-Allose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Allose InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-18 -D-Amino-Acids SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-1-P SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-1-P InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-1-P InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-17-DIPHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-18 -D-CARNITINE SMILE C[N+](C)(C)C[C@@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 -D-CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1 C7H15NO3 0 Marvin 26.1 7 2026-09-18 -D-CARNITINE InChIKey PHIQHXFUZVPYII-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -D-CARNITINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -D-CARNITINYL-COA InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17+,21+,22+,23-,27+/m0/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -D-CARNITINYL-COA InChIKey BBRISSLDTUHWKG-ZORKKWTOSA-J Marvin 26.1 7 2026-09-18 -D-CYSTEINE SMILE [NH3+][C@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -D-CYSTEINE InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-18 -D-CYSTEINE InChIKey XUJNEKJLAYXESH-UWTATZPHSA-N Marvin 26.1 7 2026-09-18 -D-DOPACHROME SMILE [O-]C(=O)[C@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -D-DOPACHROME InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m1/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-18 -D-DOPACHROME InChIKey VJNCICVKUHKIIV-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-18 -D-Digitoxopyranose SMILE C[C@H]1OC(O)C[C@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-18 -D-Digitoxopyranose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -D-Digitoxopyranose InChIKey FDWRIIDFYSUTDP-WGDKFINWSA-N Marvin 26.1 7 2026-09-18 -D-Digitoxose SMILE C[C@@H](O)[C@@H](O)[C@@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -D-Digitoxose InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -D-Digitoxose InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-18 -D-ERYTHRITOL-4P SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-18 -D-ERYTHRITOL-4P InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-18 -D-ERYTHRITOL-4P InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-18 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SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-FUCOSE InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-FUCOSE InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 -D-Forosamine SMILE C[C@@H](O)[C@H](CCC=O)[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-18 -D-Forosamine InChI InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-18 -D-Forosamine InChIKey SZGAAHDUAFVZSS-SFYZADRCSA-O Marvin 26.1 7 2026-09-18 -D-Fructopyranose SMILE OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Fructopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Fructopyranose InChIKey LKDRXBCSQODPBY-VRPWFDPXSA-N Marvin 26.1 7 2026-09-18 -D-Fucoses SMILE C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-Fucoses InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-Fucoses InChIKey PNNNRSAQSRJVSB-DPYQTVNSSA-N Marvin 26.1 7 2026-09-18 -D-GALACTARATE SMILE O[C@@H]([C@@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 -D-GALACTARATE InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2+,3+,4- C6H8O8 -2 Marvin 26.1 7 2026-09-18 -D-GALACTARATE InChIKey DSLZVSRJTYRBFB-DUHBMQHGSA-L Marvin 26.1 7 2026-09-18 -D-GALACTONATE SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-18 -D-GALACTONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-18 -D-GALACTONATE InChIKey RGHNJXZEOKUKBD-MGCNEYSASA-M Marvin 26.1 7 2026-09-18 -D-GALACTONO-1-4-LACTONE SMILE OC[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -D-GALACTONO-1-4-LACTONE InChI InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -D-GALACTONO-1-4-LACTONE InChIKey SXZYCXMUPBBULW-AIHAYLRMSA-N Marvin 26.1 7 2026-09-18 -D-GALACTOSAMINE-6-PHOSPHATE SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -D-GALACTOSAMINE-6-PHOSPHATE InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -D-GALACTOSAMINE-6-PHOSPHATE InChIKey XHMJOUIAFHJHBW-GASJEMHNSA-M Marvin 26.1 7 2026-09-18 -D-GALACTOSYL-13-BETA-D-GALACTOSYL-14-B SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H31O16 0 Marvin 26.1 7 2026-09-18 -D-GALACTOSYL-14-BETA-D-GLUCOSYL-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-18 -D-GLUCARATE InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-18 -D-GLUCOSAMINE-6-P SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -D-GLUCOSAMINE-6-P InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-18 -D-GLUCOSAMINE-6-P InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -D-GLUCOSYLARYLAMINE SMILE OC[C@H]1O[C@@H](Nc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C12H12NO5 0 Marvin 26.1 7 2026-09-18 -D-GLUCURONOLACTONE SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-18 -D-GLUCURONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-18 -D-GLUCURONOLACTONE InChIKey UYUXSRADSPPKRZ-SKNVOMKLSA-N Marvin 26.1 7 2026-09-18 -D-GLUTAMYL-PEPTIDE SMILE [NH3+][C@H](CCC(=O)N[*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 -D-Gal-NAc--Glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C11H18N2O7 1 Marvin 26.1 7 2026-09-18 -D-Galactopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-Galactopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-Galactopyranuronate InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-18 -D-Galactosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 -D-Galactose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Galactose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 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C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-HAMAMELOSE InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-HAMAMELOSE InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-18 -D-HAMAMELOSE-2-PHOSPHATE SMILE OC[C@]1(OP([O-])([O-])=O)C(O)OC[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-HAMAMELOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(15-16(11,12)13)4(9)3(8)1-14-5(6)10/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-HAMAMELOSE-2-PHOSPHATE InChIKey KJBDAGKSWBPSGR-DUVQVXGLSA-L Marvin 26.1 7 2026-09-18 -D-HEXOSE-6-PHOSPHATE SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-HEXOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-HEXOSE-6-PHOSPHATE InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -D-Hexoses SMILE 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InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-MYO-INOSITOL-4-PHOSPHATE InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-18 -D-Mannopyranuronate SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-Mannopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-Mannopyranuronate InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-18 -D-Mannosamines SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -D-Mannosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -D-Mannosamines InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-18 -D-Olivose SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 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OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Psicose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-Psicose InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-18 -D-RIBULOFURANOSE SMILE OCC1(O)OC[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-RIBULOFURANOSE InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-RIBULOFURANOSE InChIKey LQXVFWRQNMEDEE-ZZKAVYKESA-N Marvin 26.1 7 2026-09-18 -D-RIBULOSE SMILE OC[C@@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-RIBULOSE InChIKey ZAQJHHRNXZUBTE-NQXXGFSBSA-N Marvin 26.1 7 2026-09-18 -D-RIBULOSE-1-P SMILE OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -D-RIBULOSE-1-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -D-RIBULOSE-1-P InChIKey NBOCCPQHBPGYCX-NQXXGFSBSA-L Marvin 26.1 7 2026-09-18 -D-RIBULOSE-15-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -D-RIBULOSE-15-P2 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-18 -D-RIBULOSE-15-P2 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-18 -D-Rhamnose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-Rhamnose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-Rhamnose InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 -D-Ribofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-Ribofuranose InChIKey HMFHBZSHGGEWLO-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 -D-Ribopyranose SMILE O[C@@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-Ribopyranose InChIKey SRBFZHDQGSBBOR-SOOFDHNKSA-N Marvin 26.1 7 2026-09-18 -D-Ribosyl-Base SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 -D-SEDOHEPTULOSE-1-7-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -D-SEDOHEPTULOSE-1-7-P2 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-18 -D-SEDOHEPTULOSE-1-7-P2 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J 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GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-18 -D-TAGATURONATE SMILE OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-TAGATURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-TAGATURONATE InChIKey IZSRJDGCGRAUAR-WDCZJNDASA-M Marvin 26.1 7 2026-09-18 -D-TALOSE SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-TALOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-TALOSE InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-18 -D-TARTRATE SMILE O[C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 -D-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-18 -D-TARTRATE InChIKey FEWJPZIEWOKRBE-LWMBPPNESA-L Marvin 26.1 7 2026-09-18 -D-THREONINE SMILE 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InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-arabinofuranose InChIKey HMFHBZSHGGEWLO-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-18 -D-arabinopyranose SMILE O[C@@H]1COC(O)[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-arabinopyranose InChIKey SRBFZHDQGSBBOR-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-18 -D-aspartate-peptidoglycan SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-18 -D-aspartate-peptidoglycan InChI InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-18 -D-aspartate-peptidoglycan InChIKey WBQCFVAZNPQBQH-VYTUDSLFSA-B Marvin 26.1 7 2026-09-18 -D-aspartyl-tRNA-Asp SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 -D-erythro-Shinganines SMILE [NH3+][C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC[*] C18H39NO2 1 Marvin 26.1 7 2026-09-18 -D-fructofuranose-1-phosphate SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-fructofuranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-fructofuranose-1-phosphate InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 -D-fructofuranosyl-2-1-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@@]5(OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C35H60O31 0 Marvin 26.1 7 2026-09-18 -D-fructofuranosyl-2-1-D-glucopyranosides InChI InChI=1S/C35H60O31/c36-1-11-18(43)25(50)31(7-41,61-11)57-8-32(26(51)19(44)12(2-37)62-32)58-9-33(27(52)20(45)13(3-38)63-33)59-10-34(28(53)21(46)14(4-39)64-34)66-35(29(54)22(47)15(5-40)65-35)56-6-16-17(42)23(48)24(49)30(55)60-16/h11-30,36-55H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+/m1/s1 C35H60O31 0 Marvin 26.1 7 2026-09-18 -D-fructofuranosyl-2-1-D-glucopyranosides InChIKey WTZJVJJIHRMWDZ-SDAKHYNGSA-N Marvin 26.1 7 2026-09-18 -D-fructofuranosyl-26-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO[C@]5(CO[C@]6(CO[C@]7(CO[C@]8(CO[C@]9(CO[*])O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C54H91O46 0 Marvin 26.1 7 2026-09-18 -D-fructofuranuronate SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-fructofuranuronate InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-fructofuranuronate InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-18 -D-fructopyranose-1-phosphate SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-fructopyranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-fructopyranose-1-phosphate InChIKey HXRNACQBNUPKDX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-18 -D-fucofuranose SMILE C[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-fucofuranose InChIKey AFNUZVCFKQUDBJ-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 -D-galactofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactofuranose InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 -D-galactofuransoe SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactofuransoe InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactofuransoe InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-18 -D-galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-galactopyranose InChIKey WQZGKKKJIJFFOK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 -D-galactopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 -D-galactose-1-phosphate SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactose-1-phosphate InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-18 -D-galactose-6-phosphate SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactose-6-phosphate InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-galactose-6-phosphate InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 -D-galactosylceramide SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8 0 Marvin 26.1 7 2026-09-18 -D-galacturonate-rhamnogalacturonan SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -D-glucopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 -D-glucose-1-phosphates SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucose-1-phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucose-1-phosphates InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 -D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -D-glucose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-18 -D-glutamyl-D-glutamyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -D-glyceroyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CO C17H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -D-gulofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-gulofuranose InChIKey AVVWPBAENSWJCB-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 -D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -D-idofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-idofuranose InChIKey AVVWPBAENSWJCB-WHZQZERISA-N Marvin 26.1 7 2026-09-18 -D-idopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-idopyranuronate InChIKey AEMOLEFTQBMNLQ-ISAMGBGPSA-M Marvin 26.1 7 2026-09-18 -D-idose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-idose InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-18 -D-lactyl-BryA-PKS SMILE C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -D-mannofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-mannofuranose InChIKey AVVWPBAENSWJCB-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -D-mannopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-mannopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-mannopyranose InChIKey WQZGKKKJIJFFOK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 -D-mannuronates SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-mannuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -D-mannuronates InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 -D-myo-inositol-pentakisphosphates SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -D-myo-inositol-pentakisphosphates InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-18 -D-myo-inositol-pentakisphosphates InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-18 -D-perosaminopyranose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-18 -D-perosaminopyranose InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-18 -D-perosaminopyranose InChIKey RJKBJEZZABBYBA-QTVWNMPRSA-O Marvin 26.1 7 2026-09-18 -D-psicofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-psicofuranose InChIKey RFSUNEUAIZKAJO-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 -D-psicopyranose SMILE OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-psicopyranose InChIKey LKDRXBCSQODPBY-JDJSBBGDSA-N Marvin 26.1 7 2026-09-18 -D-quinovopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-quinovopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-quinovopyranose InChIKey SHZGCJCMOBCMKK-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -D-quinovose SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-quinovose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-quinovose InChIKey PNNNRSAQSRJVSB-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 -D-rhamnofuranoses SMILE C[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-rhamnofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-rhamnofuranoses InChIKey AFNUZVCFKQUDBJ-GASJEMHNSA-N Marvin 26.1 7 2026-09-18 -D-rhamnopyranoses SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-rhamnopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -D-rhamnopyranoses InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 -D-sorbofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbofuranose InChIKey RFSUNEUAIZKAJO-IANNHFEVSA-N Marvin 26.1 7 2026-09-18 -D-sorbopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbopyranose InChIKey LKDRXBCSQODPBY-IANNHFEVSA-N Marvin 26.1 7 2026-09-18 -D-sorbose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-sorbose InChIKey BJHIKXHVCXFQLS-PYWDMBMJSA-N Marvin 26.1 7 2026-09-18 -D-tagatofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatofuranose InChIKey RFSUNEUAIZKAJO-OEXCPVAWSA-N Marvin 26.1 7 2026-09-18 -D-tagatopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatopyranose InChIKey LKDRXBCSQODPBY-OEXCPVAWSA-N Marvin 26.1 7 2026-09-18 -D-tagatose SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-tagatose InChIKey BJHIKXHVCXFQLS-PQLUHFTBSA-N Marvin 26.1 7 2026-09-18 -D-talofuranoses SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talofuranoses InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talofuranoses InChIKey AVVWPBAENSWJCB-QTVWNMPRSA-N Marvin 26.1 7 2026-09-18 -D-talopyranoses SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talopyranoses InChIKey WQZGKKKJIJFFOK-WHZQZERISA-N Marvin 26.1 7 2026-09-18 -D-talose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -D-talose InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-18 -D-tyrosyl-tRNA-Tyr SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3 -2 Marvin 26.1 7 2026-09-18 -D-xylofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-xylofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -D-xylofuranose InChIKey HMFHBZSHGGEWLO-IOVATXLUSA-N Marvin 26.1 7 2026-09-18 -D1-PIPERIDINE-DICARBOXYLATE SMILE [O-]C(=O)C1CCCC([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -D1-PIPERIDINE-DICARBOXYLATE InChI InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1 C7H10NO4 -1 Marvin 26.1 7 2026-09-18 -D1-PIPERIDINE-DICARBOXYLATE InChIKey SOOPBZRXJMNXTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -DADP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -DADP InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -DADP InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 -DAG-18-2-16-0S SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-2-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-16-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAG-18-3-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -DAIDZEIN SMILE Oc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C15H9O4 -1 Marvin 26.1 7 2026-09-18 -DAIDZEIN InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-18 -DAIDZEIN InChIKey ZQSIJRDFPHDXIC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -DAMP InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-18 -DAMP InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-18 -DAP SMILE NC1=CC=CC(=[NH2+])N1 C5H8N3 1 Marvin 26.1 7 2026-09-18 -DAP InChI InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-18 -DAP InChIKey VHNQIURBCCNWDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -DAPHNIN SMILE OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-18 -DAPHNIN InChI InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-18 -DAPHNIN InChIKey HOIXTKAYCMNVMY-PVOAASPHSA-N Marvin 26.1 7 2026-09-18 -DATP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -DATP InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-18 -DATP InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-18 -DCDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -DCDP InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-18 -DCDP InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -DCMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -DCMP InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-18 -DCMP InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -DCPIP SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -DCPIP InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-18 -DCPIP InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DCTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -DCTP InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-18 -DCTP InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-18 -DDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H63N9O26P2 -3 Marvin 26.1 7 2026-09-18 -DE-O-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -DE-O-GLUCONATE InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -DE-O-GLUCONATE InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-18 -DE-O-K-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-18 -DE-O-K-GLUCONATE InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-18 -DE-O-K-GLUCONATE InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-18 -DEACETOXYCEPHALOSPORIN-C SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -DEACETOXYCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-18 -DEACETOXYCEPHALOSPORIN-C InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 -DEACETOXYVINDOLINE SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -DEACETOXYVINDOLINE InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-18 -DEACETOXYVINDOLINE InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-18 -DEACETYLCEPHALOSPORIN-C SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 -DEACETYLCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-18 -DEACETYLCEPHALOSPORIN-C InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-18 -DEACETYLIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -DEACETYLIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -DEACETYLIPECOSIDE InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-18 -DEACETYLISOIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -DEACETYLISOIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-18 -DEACETYLISOIPECOSIDE InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-18 -DEAMIDO-NAD SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -DEAMIDO-NAD InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-18 -DEAMIDO-NAD InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-18 -DEAMINOHYDROXYBLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -DEAMINOHYDROXYBLASTICIDIN-S InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-18 -DEAMINOHYDROXYBLASTICIDIN-S InChIKey REIIQZAQCCFGIJ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-18 -DECAPRENOL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-18 -DECAPRENOL-PHOSPHATE InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O4P -2 Marvin 26.1 7 2026-09-18 -DECAPRENOL-PHOSPHATE InChIKey XBEJBEIXLWRYBT-CMVHWAPMSA-L Marvin 26.1 7 2026-09-18 -DECOYININE SMILE Nc1ncnc2n(cnc12)[C@]1(CO)OC(=C)[C@@H](O)[C@H]1O C11H13N5O4 0 Marvin 26.1 7 2026-09-18 -DECOYININE InChI InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1 C11H13N5O4 0 Marvin 26.1 7 2026-09-18 -DECOYININE InChIKey UZSSGAOAYPICBZ-SOCHQFKDSA-N Marvin 26.1 7 2026-09-18 -DEHYDFUC-CPD SMILE C[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 -DEHYDFUC-CPD InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 -DEHYDFUC-CPD InChIKey FRIWJYNKZPJVRL-IMJSIDKUSA-M Marvin 26.1 7 2026-09-18 -DEHYDRO-3-DEOXY-L-RHAMNONATE SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-18 -DEHYDRO-3-DEOXY-L-RHAMNONATE InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-18 -DEHYDRO-3-DEOXY-L-RHAMNONATE InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-18 -DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-18 -DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-18 -DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-18 -DEHYDRO-EPIANDROSTERONE-SULFATE SMILE CC12CCC3C(CC=C4CC(CCC34C)OS([O-])(=O)=O)C1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-18 -DEHYDRO-EPIANDROSTERONE-SULFATE InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1 C19H27O5S -1 Marvin 26.1 7 2026-09-18 -DEHYDRO-EPIANDROSTERONE-SULFATE InChIKey CZWCKYRVOZZJNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DEHYDROQUINATE SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-18 -DEHYDROQUINATE InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-18 -DEHYDROQUINATE InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-M Marvin 26.1 7 2026-09-18 -DEHYDROSPHINGANINE SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -DEHYDROSPHINGANINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -DEHYDROSPHINGANINE InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -DELTA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -DELTA-TOCOPHEROL InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -DELTA-TOCOPHEROL InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE SMILE [O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O C7H7NO4 -2 Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE InChI InChI=1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H7NO4 -2 Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE InChIKey CXMBCXQHOXUCEO-BYPYZUCNSA-L Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCCC1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-CARBOXYLATE InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H2,(H,8,9)/p-1 C6H8NO2 -1 Marvin 26.1 7 2026-09-18 -DELTA1-PIPERIDEINE-2-CARBOXYLATE InChIKey GEJXSVNGWOSZPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DELTA1-PYRROLINE_2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -DELTA1-PYRROLINE_2-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-18 -DELTA1-PYRROLINE_2-CARBOXYLATE InChIKey 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26.1 7 2026-09-18 -DIHYDROCOUMARIN InChIKey VMUXSMXIQBNMGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIHYDROFOLATE SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -DIHYDROFOLATE InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-18 -DIHYDROFOLATE InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-18 -DIHYDROFOLATE-GLU-N SMILE NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H19N7O5 -1 Marvin 26.1 7 2026-09-18 -DIHYDROKAEMPFEROL-CMPD SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-18 -DIHYDROKAEMPFEROL-CMPD InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-18 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0 Marvin 26.1 7 2026-09-18 -DIHYDROMETHANOPHENAZINE InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-18 -DIHYDROMETHANOPHENAZINE InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-18 -DIHYDROMONACOLIN-L SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -DIHYDROMONACOLIN-L InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-18 -DIHYDROMONACOLIN-L InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-18 -DIHYDROMONAPTERIN-TRIPHOSPHATE SMILE O[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -DIHYDROMONAPTERIN-TRIPHOSPHATE InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -DIHYDROMONAPTERIN-TRIPHOSPHATE InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P3 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P3 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-18 -DIHYDRONEOPTERIN-P3 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-18 -DIHYDROPTERIN-CH2OH-PP SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -DIHYDROPTERIN-CH2OH-PP InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-18 -DIHYDROPTERIN-CH2OH-PP InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -DIHYDROSANGUINARINE SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-18 -DIHYDROSANGUINARINE InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-18 -DIHYDROSANGUINARINE InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIHYDROSIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 -DIHYDROSIROHYDROCHLORIN InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-18 -DIHYDROSIROHYDROCHLORIN InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-18 -DIHYDROSTERCULIC-ACID SMILE CCCCCCCCC1CC1CCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-18 -DIHYDROTHYMIDINE InChIKey FEYHMSUYKIMUAL-UNYLCCJPSA-N Marvin 26.1 7 2026-09-18 -DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE SMILE OC1C=C(C=CC1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2 C8H6O6 -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChIKey UKFMEOHAOCKDOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -DIHYDROXY-ACETONE-PHOSPHATE SMILE OCC(=O)COP([O-])([O-])=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-ACETONE-PHOSPHATE InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-ACETONE-PHOSPHATE InChIKey GNGACRATGGDKBX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -DIHYDROXY-BUTANONE-P SMILE CC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-BUTANONE-P InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m1/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-18 -DIHYDROXY-BUTANONE-P InChIKey OKYHYXLCTGGOLM-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -DIHYDROXYACETONE SMILE OCC(=O)CO C3H6O3 0 Marvin 26.1 7 2026-09-18 -DIHYDROXYACETONE InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 C3H6O3 0 Marvin 26.1 7 2026-09-18 -DIHYDROXYACETONE InChIKey RXKJFZQQPQGTFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIHYDROXYINDOLE SMILE Oc1cc2cc[nH]c2cc1O C8H7NO2 0 Marvin 26.1 7 2026-09-18 -DIHYDROXYINDOLE InChI InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H C8H7NO2 0 Marvin 26.1 7 2026-09-18 -DIHYDROXYINDOLE InChIKey SGNZYJXNUURYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIHYDROXYNAPHTHOATE SMILE Oc1cc(C([O-])=O)c(O)c2ccccc12 C11H7O4 -1 Marvin 26.1 7 2026-09-18 -DIHYDROXYNAPHTHOATE InChI 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Marvin 26.1 7 2026-09-18 -DIHYDROXYPIRIDIN-CPD InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIIODO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -DIIODO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-18 -DIIODO-4-HYDROXYPHENYLPYRUVATE InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIIODO-HYDROXYPHENYL-LACTATE SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -DIIODO-HYDROXYPHENYL-LACTATE InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-18 -DIIODO-HYDROXYPHENYL-LACTATE InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIIODO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -DIIODO-L-TYROSINE InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-18 -DIIODO-L-TYROSINE InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -DIISOPROPYL-FLUOROPHOSPHATE SMILE CC(C)OP(F)(=O)OC(C)C C6H14FO3P 0 Marvin 26.1 7 2026-09-18 -DIISOPROPYL-FLUOROPHOSPHATE InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 C6H14FO3P 0 Marvin 26.1 7 2026-09-18 -DIISOPROPYL-FLUOROPHOSPHATE InChIKey MUCZHBLJLSDCSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIISOPROPYL-PHOSPHATE SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-18 -DIISOPROPYL-PHOSPHATE InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-18 -DIISOPROPYL-PHOSPHATE InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIMETHYL-CITRACONATE SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-18 -DIMETHYL-CITRACONATE InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-18 -DIMETHYL-CITRACONATE InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -DIMETHYL-D-RIBITYL-LUMAZINE SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 -DIMETHYL-D-RIBITYL-LUMAZINE InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-18 -DIMETHYL-D-RIBITYL-LUMAZINE InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-18 -DIMETHYL-GLYCINE SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-18 -DIMETHYL-GLYCINE InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-18 -DIMETHYL-GLYCINE InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIMETHYLAMINE SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-18 -DIMETHYLAMINE InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 -DIMETHYLAMINE InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -DIMETHYLARSINATE SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 -DIMETHYLARSINATE InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-18 -DIMETHYLARSINATE InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIMETHYLARSINOUS-ACID SMILE C[As](C)O C2H7AsO 0 Marvin 26.1 7 2026-09-18 -DIMETHYLARSINOUS-ACID InChI InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3 C2H7AsO 0 Marvin 26.1 7 2026-09-18 -DIMETHYLARSINOUS-ACID InChIKey VDEGQTCMQUFPFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIMETHYLBENZIMIDAZOLE SMILE Cc1cc2nc[nH]c2cc1C C9H10N2 0 Marvin 26.1 7 2026-09-18 -DIMETHYLBENZIMIDAZOLE InChI InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C9H10N2 0 Marvin 26.1 7 2026-09-18 -DIMETHYLBENZIMIDAZOLE InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIMETHYLMAL-CPD SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-18 -DIMETHYLMAL-CPD InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-18 -DIMETHYLMAL-CPD InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 -DIMETHYLSUBERIMIDATE SMILE COC(=N)CCCCCCC(=[NH2+])OC C10H21N2O2 1 Marvin 26.1 7 2026-09-18 -DIMETHYLSUBERIMIDATE InChI InChI=1S/C10H20N2O2/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h11-12H,3-8H2,1-2H3/p+1 C10H21N2O2 1 Marvin 26.1 7 2026-09-18 -DIMETHYLSUBERIMIDATE InChIKey FRTGEIHSCHXMTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -DIMETHYLSULFONIOACETATE SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-18 -DIMETHYLSULFONIOACETATE InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-18 -DIMETHYLSULFONIOACETATE InChIKey PSBDWGZCVUAZQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -DIMP InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-18 -DIMP InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-18 -DIMYRISTOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C36H72NO8P 0 Marvin 26.1 7 2026-09-18 -DIMYRISTOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1 C36H72NO8P 0 Marvin 26.1 7 2026-09-18 -DIMYRISTOYLPHOSPHATIDYLCHOLINE InChIKey CITHEXJVPOWHKC-UUWRZZSWSA-N Marvin 26.1 7 2026-09-18 -DINITRO-4-HYDROXYPHENYLPYRUVATE SMILE [O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 -DINITRO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C9H4N2O8 -2 Marvin 26.1 7 2026-09-18 -DINITRO-4-HYDROXYPHENYLPYRUVATE InChIKey AIXYOVZVCBPJAR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -DINITRO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 -DINITRO-L-TYROSINE InChI InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m0/s1 C9H8N3O7 -1 Marvin 26.1 7 2026-09-18 -DINITRO-L-TYROSINE InChIKey SAZOSDSFLRXREA-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -DINITROPHENYLHYDRAZINE SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -DINITROPHENYLHYDRAZINE InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-18 -DINITROPHENYLHYDRAZINE InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIOH-ISOVALERATE SMILE CC(C)(O)C(O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-18 -DIOH-ISOVALERATE InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C5H9O4 -1 Marvin 26.1 7 2026-09-18 -DIOH-ISOVALERATE InChIKey JTEYKUFKXGDTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIOXINDOLE-3-ACETATE SMILE OC1(CC([O-])=O)C([O-])=[NH+]c2ccccc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -DIOXINDOLE-3-ACETATE InChI InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-18 -DIOXINDOLE-3-ACETATE InChIKey MHLHEINWUCSPTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIOXOPIPERAZINE SMILE [O-]C1=NCC([O-])=[NH+]C1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -DIOXOPIPERAZINE InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -DIOXOPIPERAZINE InChIKey BXRNXXXXHLBUKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DIPEPTIDES SMILE [NH3+]C([*])C(=O)NC([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 -DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H8O24P6 -10 Marvin 26.1 7 2026-09-18 -DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChIKey DKLABXZLIOMPIM-UOTPTPDRSA-D Marvin 26.1 7 2026-09-18 -DIPHTHAMIDE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2 3 Marvin 26.1 7 2026-09-18 -DIPHTINE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3 2 Marvin 26.1 7 2026-09-18 -DIPROPYLETHER SMILE CCCOCCC C6H14O 0 Marvin 26.1 7 2026-09-18 -DIPROPYLETHER InChI InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-18 -DIPROPYLETHER InChIKey POLCUAVZOMRGSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DIPYRROMETHANE SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C(CC2N=C(C[*])C(CC([O-])=O)=C2CCC([O-])=O)=[NH+]C1 C20H20N2O8 -3 Marvin 26.1 7 2026-09-18 -DISCADENINE SMILE CC(C)=CCNc1ncn(CCC([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-18 -DISCADENINE InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22) C14H20N6O2 0 Marvin 26.1 7 2026-09-18 -DISCADENINE InChIKey KGVAAXZLUAKZEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DISULFIRAM SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-18 -DISULFIRAM InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-18 -DISULFIRAM InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DISULFOXRED-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -DITHIO-NITROBENZOATE SMILE [O-]C(=O)c1cc(SSc2ccc(c(c2)C([O-])=O)[N+]([O-])=O)ccc1[N+]([O-])=O C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-18 -DITHIO-NITROBENZOATE InChI InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-18 -DITHIO-NITROBENZOATE InChIKey KIUMMUBSPKGMOY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -DITHIOERYTHRITOL SMILE O[C@@H](CS)[C@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -DITHIOERYTHRITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -DITHIOERYTHRITOL InChIKey VHJLVAABSRFDPM-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -DITHIOTHREITOL SMILE O[C@@H](CS)[C@@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -DITHIOTHREITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 C4H10O2S2 0 Marvin 26.1 7 2026-09-18 -DITHIOTHREITOL InChIKey VHJLVAABSRFDPM-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -DITP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 -DITP InChI InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-18 -DITP InChIKey UFJPAQSLHAGEBL-RRKCRQDMSA-J Marvin 26.1 7 2026-09-18 -DIUMYCIN SMILE C\C(C=C)=C/C\C=C\C(C)(C)CCC(=C)C[C@@H]1C(=C)CCCC1(C)C C25H40 0 Marvin 26.1 7 2026-09-18 -DIUMYCIN InChI InChI=1S/C25H40/c1-9-20(2)13-10-11-16-24(5,6)18-15-21(3)19-23-22(4)14-12-17-25(23,7)8/h9,11,13,16,23H,1,3-4,10,12,14-15,17-19H2,2,5-8H3/b16-11+,20-13+/t23-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-18 -DIUMYCIN InChIKey NEIYBSSICHQONO-ADYFEUPASA-N Marvin 26.1 7 2026-09-18 -DIVINYL-PROTOCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C5:C6:C(:C(C):C7:C:C8:C(C=C):C(C):C9:C:C:1:[N]:2[Mg](<-[N]:9:8)(<-[N]:3:4)[N]:7:6)C(=O)C5C(=O)OC C35H31MgN4O5 -1 Marvin 26.1 7 2026-09-18 -DIVINYLCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H33MgN4O5 -1 Marvin 26.1 7 2026-09-18 -DL-12-Propanediol SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-18 -DL-12-Propanediol InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-18 -DL-12-Propanediol InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DL-3-HYDROXYASPARTATE SMILE [NH3+]C(C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -DL-3-HYDROXYASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -DL-3-HYDROXYASPARTATE InChIKey YYLQUHNPNCGKJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DL-5-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2ccc(F)cc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -DL-5-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -DL-5-FLUOROTRYPTOPHAN InChIKey INPQIVHQSQUEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DL-5-METHYLHYDANTOIN SMILE CC1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -DL-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -DL-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DL-6-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2cc(F)ccc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -DL-6-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-18 -DL-6-FLUOROTRYPTOPHAN InChIKey YMEXGEAJNZRQEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DL-6-METHYLTRYPTOPHAN SMILE Cc1ccc2c(CC([NH3+])C([O-])=O)c[nH]c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -DL-6-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -DL-6-METHYLTRYPTOPHAN InChIKey GDMRVYIFGPMUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DL-CARNITINE SMILE C[N+](C)(C)CC(O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-18 -DL-CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 C7H15NO3 0 Marvin 26.1 7 2026-09-18 -DL-CARNITINE InChIKey PHIQHXFUZVPYII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DL-Phospholactate SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 -DL-Phospholactate InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-18 -DL-Phospholactate InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -DL-Phosphomalate SMILE [O-]C(=O)CC(OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 -DL-Phosphomalate InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4 C4H3O8P -4 Marvin 26.1 7 2026-09-18 -DL-Phosphomalate InChIKey GWTXMJGSNKSXJW-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -DL-ethionine SMILE CCSCCC([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -DL-ethionine InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -DL-ethionine InChIKey GGLZPLKKBSSKCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DMPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-18 -DMPBQ InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -DMPBQ InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-18 -DMSO SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-18 -DMSO InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-18 -DMSO InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -DNA-3-methyladenines SMILE CN1C=[NH+]C(=N)c2ncn([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)c12 C11H14N5O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-46-Diamino-5-Formamidopyrimidine SMILE Nc1ncnc(N[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)c1NC=O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-6-Methyl-Amino-Purines SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -DNA-6-O-Methyl-Guanines SMILE COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-Adjacent-Pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=C([*])C(=O)NC1=O)N1C=C([*])C(=O)NC1=O C18H18N4O18P3 -3 Marvin 26.1 7 2026-09-18 -DNA-Containing-Cytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Cyclobuta-Dipyrimidines SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](O[*])[C@@H](CO[*])O1)C1(C)C2N([C@@H]2C[C@H](O[*])[C@@H](CO[*])O2)C(=O)NC1=O C20H26N4O9 0 Marvin 26.1 7 2026-09-18 -DNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Guanines SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N1 C10H11N5O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Hydroxymethyl-cytosines SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -DNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -DNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 -DNA-Ligase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8P 0 Marvin 26.1 7 2026-09-18 -DNA-N SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3 -3 Marvin 26.1 7 2026-09-18 -DNA-N4-Methylcytosine SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-With-G-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-With-GO SMILE NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C20H25N5O21P4 -4 Marvin 26.1 7 2026-09-18 -DNA-With-GO-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-With-Hypoxanthines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C10H10N4O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-With-Pyrimidine-Dimers SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C1(C)C2N([C@@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H26N4O21P4 -4 Marvin 26.1 7 2026-09-18 -DNA-containing-a-Apyrimidinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-containing-aPurinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-containing-abasic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 -DNA-containing-diamino-hydro-formamidops SMILE CN(C=O)C1=C(N[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)N=C(N)NC1=O C21H29N5O21P4 -4 Marvin 26.1 7 2026-09-18 -DNA-deoxycytidine-dimer SMILE NC1=NC(=O)N(C2C1C1C2C(N)=NC(=O)N1[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C18H22N6O20P4 -4 Marvin 26.1 7 2026-09-18 -DNA-deoxycytidine-thymidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4 -4 Marvin 26.1 7 2026-09-18 -DNA-purines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c([*])[nH+]c([*])nc12 C10H9N4O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1CC([*])C([*])NC1=O C9H12N2O10P2 -2 Marvin 26.1 7 2026-09-18 -DNA-thymidine-deoxycytidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4 -4 Marvin 26.1 7 2026-09-18 -DNA-thymidine-dimer SMILE C[C@]12C(N([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O)[C@@]1(C)C2N([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H24N4O22P4 -4 Marvin 26.1 7 2026-09-18 -DNA-thymidines SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2 -2 Marvin 26.1 7 2026-09-18 -DNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O15P3 -1 Marvin 26.1 7 2026-09-18 -DNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 -DNA-with-5-prime-deoxycytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](CO)O1 C9H12N3O7P -1 Marvin 26.1 7 2026-09-18 -DNA-with-Alkylated-Adenines SMILE Nc1nc[n+]([*])c2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 -DNA-with-Uracils SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H10N2O11P2 -2 Marvin 26.1 7 2026-09-18 -DNIC SMILE [*]S[Fe](S[*])(N=O)N=O FeN2O2S2 0 Marvin 26.1 7 2026-09-18 -DOCOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O2 -1 Marvin 26.1 7 2026-09-18 -DOCOSANOATE InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 C22H43O2 -1 Marvin 26.1 7 2026-09-18 -DOCOSANOATE InChIKey UKMSUNONTOPOIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DOCOSAPENTAENOYL-2-ENOYL-ACP SMILE CC\C=C/C\C=C\C\C=C\C\C=C\C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -DODECANOATE SMILE CCCCCCCCCCCC([O-])=O C12H23O2 -1 Marvin 26.1 7 2026-09-18 -DODECANOATE InChI InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 C12H23O2 -1 Marvin 26.1 7 2026-09-18 -DODECANOATE InChIKey POULHZVOKOAJMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -DOLICHOL SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 -DOLICHOL InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-18 -DOLICHOL InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-18 -DOLICHOLP SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-18 -DOLICHOLP InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-18 -DOLICHOLP InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-18 -DON-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC(=O)C=[N+]=N C20H35N6O10PS 2 Marvin 26.1 7 2026-09-18 -DOPAMINE SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -DOPAMINE InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-18 -DOPAMINE InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -DOPAQUINONE SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-18 -DOPAQUINONE InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-18 -DOPAQUINONE InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-18 -DPG SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 -DPG InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-18 -DPG InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 -DS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 -DS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6 -6 Marvin 26.1 7 2026-09-18 -DSBBPROT-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -DSBC-CPLX SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -DSBD-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15+/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChIKey UIVJXHWSIFBBCY-TUZIAHAMSA-L Marvin 26.1 7 2026-09-18 -DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15?/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChIKey PSXWNITXWWECNY-SRPWTXKTSA-K Marvin 26.1 7 2026-09-18 -DTDP-D-FUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-FUCOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-FUCOSE InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-18 -DTDP-D-GALACTOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-GALACTOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-GALACTOSE InChIKey YSYKRGRSMLTJNL-OAOVJFGZSA-K Marvin 26.1 7 2026-09-18 -DTDP-D-GLUCOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-GLUCOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-D-GLUCOSE InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-GLUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-GLUCOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-GLUCOSE InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-MANNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-MANNOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-DEOH-DEOXY-MANNOSE InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-18 -DTDP-L-DIHYDROSTREPTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-L-DIHYDROSTREPTOSE InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-L-DIHYDROSTREPTOSE InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-18 -DTDP-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-RHAMNOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DTDP-RHAMNOSE InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-18 -DTDP-SUGARS SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[*])O2)C(=O)NC1=O C10H13N2O11P2 -2 Marvin 26.1 7 2026-09-18 -DUDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 -DUDP InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-18 -DUDP InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -DUDP-L-RHAMNOSE SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DUDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O15P2/c1-6-11(20)12(21)13(22)14(29-6)31-34(26,27)32-33(24,25)28-5-8-7(18)4-10(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/p-3/t6-,7-,8+,10+,11-,12+,13+,14?/m0/s1 C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-18 -DUDP-L-RHAMNOSE InChIKey WQNUMQIGYLPRJS-UGXKCPMBSA-K Marvin 26.1 7 2026-09-18 -DUMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -DUMP InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-18 -DUMP InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-18 -DUTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -DUTP InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-18 -DUTP InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-18 -DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Deacetylated-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1[NH3+])C([O-])=O)C([O-])=O C76H123N16O38 -1 Marvin 26.1 7 2026-09-18 -Deamido-bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H71N16O22S2 0 Marvin 26.1 7 2026-09-18 -Deaminated-Amine-Donors SMILE O=[*] O 0 Marvin 26.1 7 2026-09-18 -Decanoyl-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -Decanoyl-HmqF-Proteins SMILE CCCCCCCCCC(=O)S[*] C10H19OS 0 Marvin 26.1 7 2026-09-18 -Decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Delta-14-steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29 0 Marvin 26.1 7 2026-09-18 -Delta-GalA-rhamnogalacturonan SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -Delta-Lactams SMILE [*]C1C([*])C([*])C(=O)N([*])C1[*] C5H4NO 0 Marvin 26.1 7 2026-09-18 -Delta-Selinenes SMILE CC(C)C1=CC2=C(C)CCCC2(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-18 -Delta-Selinenes InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -Delta-Selinenes InChIKey VEGYMPQCXPVQJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Delta-lactones SMILE [*]C1OC(=O)C([*])C([*])C1[*] C5H4O2 0 Marvin 26.1 7 2026-09-18 -Delta4-hexadecenoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -Delta5-Delta7-Steroids SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27O 0 Marvin 26.1 7 2026-09-18 -Delta6-hexadecenoyl-ACPs SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -Delta7-Steroids SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29O 0 Marvin 26.1 7 2026-09-18 -Demethylated-Ubiquinols SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H17O4 0 Marvin 26.1 7 2026-09-18 -Demethylated-methyl-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Demethylmenaquinols SMILE C\C(C[*])=C/Cc1cc(O)c2ccccc2c1O C15H15O2 0 Marvin 26.1 7 2026-09-18 -Demethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2ccccc2C1=O C15H13O2 0 Marvin 26.1 7 2026-09-18 -Deoxy-GlcA-Man-Xanthan-Backbone SMILE CC(=O)OC[C@H]1O[C@H](O[*])[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C14H18O12 -1 Marvin 26.1 7 2026-09-18 -Deoxy-MupU-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O16PS 0 Marvin 26.1 7 2026-09-18 -Deoxy-MupW-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O14PS 0 Marvin 26.1 7 2026-09-18 -Deoxy-Ribonucleoside-3P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -Deoxy-Ribonucleoside-Diphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -Deoxy-Ribonucleoside-Monophosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -Deoxy-Ribonucleoside-Triphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 -Deoxy-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 -Deoxyhypusine-Synthase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Deoxynucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 -Deoxypseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O16PS 0 Marvin 26.1 7 2026-09-18 -Deoxystreptamine-Antib SMILE [NH3+][C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C6H14N2O3 2 Marvin 26.1 7 2026-09-18 -Depsipeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)OC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H11N4O7 0 Marvin 26.1 7 2026-09-18 -Depurinated-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H15O15P3 -3 Marvin 26.1 7 2026-09-18 -Dermatan-NAcGal-4-sulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@H]4C([O-])=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50S2 -4 Marvin 26.1 7 2026-09-18 -Dermatan-NAcGal-46-disulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H](OC3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C(O)=O C54H75N3O62S6 -7 Marvin 26.1 7 2026-09-18 -Dermatan-NAcGal-6-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[*] C8H12NO9S -1 Marvin 26.1 7 2026-09-18 -Dermatan-NacGal SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[*] C8H13NO6 0 Marvin 26.1 7 2026-09-18 -Dermatan-Sulfate SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C54H76N3O56S4 -6 Marvin 26.1 7 2026-09-18 -Dermatan-sulfate-L-IdoA2S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H79N3O47S -3 Marvin 26.1 7 2026-09-18 -Dermatan-sulfate-disaccharides SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -Dermatan-sulfate-disaccharides InChI InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10-,11-,13+,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -Dermatan-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-YEUPZNETSA-J Marvin 26.1 7 2026-09-18 -Desaturated-Thalian-diols SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H44O 0 Marvin 26.1 7 2026-09-18 -Desulfoaliphaticglucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C10H19NO6S2 0 Marvin 26.1 7 2026-09-18 -Detyrosinated-alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 -DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Di-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H31O13 -1 Marvin 26.1 7 2026-09-18 -Diacyl-sn-Glycerols SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -Diacylglycerides SMILE [*]OCC(CO[*])O[*] C3H5O3 0 Marvin 26.1 7 2026-09-18 -Diacylglycerol-NNN-trimethylhomoserines SMILE C[N+](C)(C)[C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7 0 Marvin 26.1 7 2026-09-18 -Diacylglycerol-Prolipoproteins SMILE [NH3+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H11NO5S 1 Marvin 26.1 7 2026-09-18 -Diacylglycerolhomoserines SMILE [NH3+][C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7 0 Marvin 26.1 7 2026-09-18 -Dialkyl-phosphates SMILE [O-]P(=O)(O[*])O[*] O4P -1 Marvin 26.1 7 2026-09-18 -Dialkylglycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](CO[*])O[*])[C@H](O)[C@@H]1O C9H16O11P -1 Marvin 26.1 7 2026-09-18 -Dibranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(=O)OC C39H62N3O18PS 0 Marvin 26.1 7 2026-09-18 -Dietary-retinyl-esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2 0 Marvin 26.1 7 2026-09-18 -Diether-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@H](CO[*])O[*] C3H5O6P -1 Marvin 26.1 7 2026-09-18 -Difucosyl-sialyl-Lewis-X SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C51H83N3O37 -1 Marvin 26.1 7 2026-09-18 -Digalactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16S -1 Marvin 26.1 7 2026-09-18 -Digalactosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13 0 Marvin 26.1 7 2026-09-18 -Digeranylfarnesyl-glycero-phospholipids SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C53H87O6P -1 Marvin 26.1 7 2026-09-18 -Diglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H]3CO[*]O[C@H](COP([O-])(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO[*]O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O24P -1 Marvin 26.1 7 2026-09-18 -Dihidrofolate-Glutamate SMILE NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H19N7O5 -1 Marvin 26.1 7 2026-09-18 -Dihydro-Lipoyl-Proteins SMILE SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2S2 1 Marvin 26.1 7 2026-09-18 -Dihydrocarveols SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-18 -Dihydrocarveols InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -Dihydrocarveols InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 -Dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Dihydroflavonols SMILE OC1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3 0 Marvin 26.1 7 2026-09-18 -Dihydrofurano-Derivatives SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CCC(C)(C)O)c1ccc(O)cc1O C21H21O7 -1 Marvin 26.1 7 2026-09-18 -Dihydrofurano-Derivatives InChI InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)24)20(25)14(10-28-17)12-5-4-11(22)8-15(12)23/h4-5,8-10,22-24,26H,6-7H2,1-3H3/p-1 C21H21O7 -1 Marvin 26.1 7 2026-09-18 -Dihydrofurano-Derivatives InChIKey FUIDCBUVLDEBJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Dihydropyrrole-SibD SMILE CC\C=C1/C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N4O9PS 1 Marvin 26.1 7 2026-09-18 -Dihydroquercetins SMILE O[C@@H]1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -Dihydroquercetins InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-18 -Dihydroquercetins InChIKey CXQWRCVTCMQVQX-MLCCFXAWSA-N Marvin 26.1 7 2026-09-18 -Dihydroxypteridines SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2 0 Marvin 26.1 7 2026-09-18 -Dimethoxylariciresinol SMILE COc1cc(CC2COC(C2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C22H28O8 0 Marvin 26.1 7 2026-09-18 -Dimethoxylariciresinol InChI InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3 C22H28O8 0 Marvin 26.1 7 2026-09-18 -Dimethoxylariciresinol InChIKey HBBWYJVDBFYNOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Dimethyl-malonyl-AprA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)C([O-])=O C19H31N3O11PS -1 Marvin 26.1 7 2026-09-18 -Dimethylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].C[As](C)SC[C@H](N[*])C(=O)O[*] C11H22AsN3O6S3 2 Marvin 26.1 7 2026-09-18 -Dimethylated-Arsenoribosides SMILE C[As](C)(=O)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO5 0 Marvin 26.1 7 2026-09-18 -Dimethylated-Thiorsenoribosides SMILE C[As](C)(=S)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO4S 0 Marvin 26.1 7 2026-09-18 -Dinitrogen-reductase-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Dinucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 -Dinucleotide-Electron-Carriers SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2 -2 Marvin 26.1 7 2026-09-18 -Dinucleotide-Nucleic-Acid SMILE [O-]P(=O)(OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*])O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1CO[*] C10H12O8P -1 Marvin 26.1 7 2026-09-18 -Dioxindole-3-Acetyl-3-O-hexoses SMILE OCC1O[C@@H](OC2(CC([O-])=O)C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H18NO9 -1 Marvin 26.1 7 2026-09-18 -Dioxindole-3-Acetyl-3-O-hexoses InChI InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1/t9?,11?,12?,13?,14-,16?/m0/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-18 -Dioxindole-3-Acetyl-3-O-hexoses InChIKey DNQQEEOKVVSMQI-KWOMKUEJSA-M Marvin 26.1 7 2026-09-18 -Dipeptides-Of-D-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptides-Of-L-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptides-With-Asp-At-N-Terminal SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([O-])=O C6H8N2O5 -1 Marvin 26.1 7 2026-09-18 -Dipeptides-With-C-Terminal-Arg SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N5O3 1 Marvin 26.1 7 2026-09-18 -Dipeptides-With-C-Terminal-Lys SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N3O3 1 Marvin 26.1 7 2026-09-18 -Dipeptides-With-C-Terminal-Ornithine SMILE [NH3+]CCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C7H15N3O3 1 Marvin 26.1 7 2026-09-18 -Dipeptides-With-C-Terminal-glycine SMILE [NH3+]C([*])C(=O)NCC([O-])=O C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptides-With-Gly-At-N-Terminal SMILE [NH3+]CC(=O)N[C@@H]([*])C([O-])=O C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptides-With-Hist-C-Terminal-Position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C([O-])=O C8H12N4O3 1 Marvin 26.1 7 2026-09-18 -Dipeptides-With-L-Ala-At-N-Terminal SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptides-With-Met-Amino SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C7H13N2O3S 0 Marvin 26.1 7 2026-09-18 -Dipeptides-With-Proline-Carboxy SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C7H11N2O3 0 Marvin 26.1 7 2026-09-18 -Dipeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 -Dipeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 -Dipeptidyl-Peptidase-III-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 -Dipeptidyl-Peptidase-IV-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4 1 Marvin 26.1 7 2026-09-18 -Diphthine-methyl-ester-EF2 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3 3 Marvin 26.1 7 2026-09-18 -Diribonucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2 -3 Marvin 26.1 7 2026-09-18 -Disulfide-Isomerase-with-Disulfide-Bond SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Disulfides SMILE [*]SS[*] S2 0 Marvin 26.1 7 2026-09-18 -Dithiopyrrolones SMILE [*]N1C(=O)C(NC([*])=O)=C2SSC=C12 C6H2N2O2S2 0 Marvin 26.1 7 2026-09-18 -Ditrans-polycis-dolichols SMILE C[C@@H](CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-18 -Ditrans-polycis-dolichols InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80-/m1/s1 C80H132O 0 Marvin 26.1 7 2026-09-18 -Ditrans-polycis-dolichols InChIKey COURORAOJFKVCU-YOKGCGNUSA-N Marvin 26.1 7 2026-09-18 -Ditrans-polycis-polyprenols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C80H130O 0 Marvin 26.1 7 2026-09-18 -Ditrans-polycis-polyprenols InChI InChI=1S/C80H130O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-,80-63- C80H130O 0 Marvin 26.1 7 2026-09-18 -Ditrans-polycis-polyprenols InChIKey XUOPFYDSJOSZBT-HIQRJCTMSA-N Marvin 26.1 7 2026-09-18 -Docos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodec-2-enoyl-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodecanoyl-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodecanoyl-RedQ SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Dodecapentaenoyl-Fma-PKS SMILE C\C=C\C=C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -DolP-glucose-glucuronate SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C92H149O15P -2 Marvin 26.1 7 2026-09-18 -DolP-glucose-glucuronate InChI InChI=1S/C92H151O15P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-103-108(101,102)107-92-87(98)85(96)88(82(65-93)104-92)105-91-86(97)83(94)84(95)89(106-91)90(99)100/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-89,91-98H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,99,100)(H,101,102)/p-2/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81?,82-,83+,84+,85-,86-,87-,88-,89+,91-,92+/m1/s1 C92H149O15P -2 Marvin 26.1 7 2026-09-18 -DolP-glucose-glucuronate InChIKey RAPXLYSVNPSQSB-GMXATICOSA-L Marvin 26.1 7 2026-09-18 -Dolichol-PP SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -Dolichol-PP InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-18 -Dolichol-PP InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-18 -Dolichyl-alpha-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-18 -Dolichyl-alpha-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-18 -Dolichyl-alpha-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-18 -Dolichyl-beta-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-18 -Dolichyl-beta-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-18 -Dolichyl-beta-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-18 -Dolichyl-phosphooligosaccharides SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4P -1 Marvin 26.1 7 2026-09-18 -Donor-H1 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Donor-H2 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Double-Stranded-DNA-with-5-CC-3s SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H86N16O62P12 -12 Marvin 26.1 7 2026-09-18 -Double-Stranded-DNA-with-terminal-PO4s SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8 -10 Marvin 26.1 7 2026-09-18 -Double-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8 -8 Marvin 26.1 7 2026-09-18 -DsDNA-Nicked-CC SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1.NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H87N16O63P12 -13 Marvin 26.1 7 2026-09-18 -DsrC-L-Cysteine SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 -DsrC-L-cysteine-S-sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*]C(=O)[C@H](CS)[NH2+][*])C([*])=O C6H11N2O5S3 1 Marvin 26.1 7 2026-09-18 -DsrC-disulfide-form SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S2 1 Marvin 26.1 7 2026-09-18 -DsrC-persulfides SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS[S-])C([*])=O C6H11N2O2S3 1 Marvin 26.1 7 2026-09-18 -DsrC-trisulfides SMILE [*][NH2+][C@H]1CSSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S3 1 Marvin 26.1 7 2026-09-18 -DsrE-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -DsrE-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -DsrE3A-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -DsrE3A-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 -E-1-Alkenylsulfenate SMILE OS\C=C\[*] C2H3OS 0 Marvin 26.1 7 2026-09-18 -E-11-TETRADECENOYL-COA SMILE CC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -E-11-TETRADECENOYL-COA InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b6-5+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-18 -E-11-TETRADECENOYL-COA InChIKey WFGNMSCJASVFQK-XNKJMYHLSA-I Marvin 26.1 7 2026-09-18 -E-11-methyl-12-octadec-12-enoate-lipid SMILE CCCCC\C=C\C(C)CCCCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 -E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 -E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 -E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -E-2-keto-alk-3-ene SMILE CC(=O)\C=C\[*] C4H5O 0 Marvin 26.1 7 2026-09-18 -E-37-DIMETHYLOCTA-16-DIEN-38-DIOL SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-18 -E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-18 -E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-18 -E-PHENYLITACONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C/c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -E-PHENYLITACONYL-COA InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12-/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -E-PHENYLITACONYL-COA InChIKey CIZCKPNGZPENDV-UMUUVTGISA-H Marvin 26.1 7 2026-09-18 -E-coli-O52-O-antigen-intermediate SMILE CC(O)[C@@H]1O[C@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)[C@H](O)[C@H]1O C108H179NO44P2 -2 Marvin 26.1 7 2026-09-18 -E-nerolidol SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-18 -E-nerolidol InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ C15H26O 0 Marvin 26.1 7 2026-09-18 -E-nerolidol InChIKey FQTLCLSUCSAZDY-SDNWHVSQSA-N Marvin 26.1 7 2026-09-18 -E-nithiazine SMILE [O-]C(=O)NC1=NCCCS1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-18 -E-nithiazine InChI InChI=1S/C5H8N2O2S/c8-5(9)7-4-6-2-1-3-10-4/h1-3H2,(H,6,7)(H,8,9)/p-1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-18 -E-nithiazine InChIKey SACOUNYCLOIUNQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -E3-independent-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -E3-independent-Ubiquitin-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -ECDYSONE SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-18 -ECDYSONE InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-18 -ECDYSONE InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-18 -ECTOINE SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-18 -ECTOINE InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-18 -ECTOINE InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -EDDHA SMILE Oc1ccccc1C(NCCNC(C([O-])=O)c1ccccc1O)C([O-])=O C18H18N2O6 -2 Marvin 26.1 7 2026-09-18 -EDDHA InChI InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/p-2 C18H18N2O6 -2 Marvin 26.1 7 2026-09-18 -EDDHA InChIKey PZZHMLOHNYWKIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -EDTA SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 -EDTA InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-18 -EDTA InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -EE-PIPEROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -EE-PIPEROYL-COA InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-18 -EE-PIPEROYL-COA InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-18 -EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -EF-P-beta-lysyl-L-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H27N4O2 3 Marvin 26.1 7 2026-09-18 -EF-P-lysyl-hydroxylysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NC(O)CC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O3 3 Marvin 26.1 7 2026-09-18 -EF-P-lysyl-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O2 3 Marvin 26.1 7 2026-09-18 -EG50003-MONOMER SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H38N2O16 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H28N2O11 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-L-Ser-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-Neu5Ac-23-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24 0 Marvin 26.1 7 2026-09-18 -EGF-Domain-Protein-Neu5Ac-26-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24 0 Marvin 26.1 7 2026-09-18 -EGF-Prot-Glc-L-Serine SMILE OC[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO7 1 Marvin 26.1 7 2026-09-18 -EGF-Prot-Xyl-L-Serine SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6 1 Marvin 26.1 7 2026-09-18 -EGTA SMILE [O-]C(=O)C[NH+](CCOCCOCC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C14H22N2O10 -2 Marvin 26.1 7 2026-09-18 -EGTA InChI InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H22N2O10 -2 Marvin 26.1 7 2026-09-18 -EGTA InChIKey DEFVIWRASFVYLL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -EHNA SMILE CCCCCCC(C(C)O)n1cnc2c(N)ncnc12 C14H23N5O 0 Marvin 26.1 7 2026-09-18 -EHNA InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17) C14H23N5O 0 Marvin 26.1 7 2026-09-18 -EHNA InChIKey IOSAAWHGJUZBOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -EIF5A-HYPUSINE SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2 3 Marvin 26.1 7 2026-09-18 -EIF5A-LYSINE SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -ENOL-OXALOACETATE SMILE O\C(=C/C([O-])=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-18 -ENOL-OXALOACETATE InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1- C4H2O5 -2 Marvin 26.1 7 2026-09-18 -ENOL-OXALOACETATE InChIKey UWYVPFMHMJIBHE-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -ENOL-PHENYLPYRUVATE SMILE O\C(=C/c1ccccc1)C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-18 -ENOL-PHENYLPYRUVATE InChI InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/b8-6- C9H7O3 -1 Marvin 26.1 7 2026-09-18 -ENOL-PHENYLPYRUVATE InChIKey DEDGUGJNLNLJSR-VURMDHGXSA-M Marvin 26.1 7 2026-09-18 -ENT-COPALYL-DIPHOSPHATE SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -ENT-COPALYL-DIPHOSPHATE InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -ENT-COPALYL-DIPHOSPHATE InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-AL SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-AL InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-AL InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-OL SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-OL InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -ENT-KAUR-16-EN-19-OL InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-18 -ENTEROBACTIN SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-18 -ENTEROBACTIN InChI 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CCC(=C)C(=O)c1ccc(OCC([O-])=O)c(Cl)c1Cl C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-18 -ETHACRYNATE InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/p-1 C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-18 -ETHACRYNATE InChIKey AVOLMBLBETYQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ETHANAMINE SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-18 -ETHANAMINE InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-18 -ETHANAMINE InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ETHANOL-AMINE SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-18 -ETHANOL-AMINE InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-18 -ETHANOL-AMINE InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ETHENOCYTOSINE-IN-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=Cc2nccn2C1=O C11H11N3O10P2 -2 Marvin 26.1 7 2026-09-18 -ETHIONINE SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -ETHIONINE InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -ETHIONINE InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -ETHYL-2-METHYLACETOACETATE SMILE CCOC(=O)[C@H](C)C(C)=O C7H12O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-2-METHYLACETOACETATE InChI InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 C7H12O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-2-METHYLACETOACETATE InChIKey FNENWZWNOPCZGK-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE SMILE CCOC(=O)[C@H](C)[C@H](C)O C7H14O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChI InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 C7H14O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChIKey BZFWGBFTIQSEBN-RITPCOANSA-N Marvin 26.1 7 2026-09-18 -ETHYL-3-OXOHEXANOATE SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-3-OXOHEXANOATE InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-3-OXOHEXANOATE InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETHYL-ACETOACETATE SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-ACETOACETATE InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-ACETOACETATE InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETHYL-R-3-HYDROXYHEXANOATE SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-R-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-R-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-18 -ETHYL-S-3-HYDROXYHEXANOATE SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-S-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-18 -ETHYL-S-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -ETHYLACETATE SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -ETHYLACETATE InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-18 -ETHYLACETATE InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETHYLACETIMIDATE SMILE CCOC(C)=[NH2+] C4H10NO 1 Marvin 26.1 7 2026-09-18 -ETHYLACETIMIDATE InChI InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 -ETHYLACETIMIDATE InChIKey JMIAPORGEDIDLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ETHYLBENZENE SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-18 -ETHYLBENZENE InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-18 -ETHYLBENZENE InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETHYLENE-CMPD SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-18 -ETHYLENE-CMPD InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-18 -ETHYLENE-CMPD InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETOH SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-18 -ETOH InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-18 -ETOH InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ETR-Quinols SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 -ETR-Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2 0 Marvin 26.1 7 2026-09-18 -ETR-Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 -Ecdysteroids SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@H](O)CC[*] C23H33O4 0 Marvin 26.1 7 2026-09-18 -Ecdysteroids-22P SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@@H](CC[*])OP(O)([O-])=O C23H33O7P -1 Marvin 26.1 7 2026-09-18 -Eicosadienoates SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-18 -Eicosadienoates InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-18 -Eicosadienoates InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -Elemental-Sulfur SMILE S S 0 Marvin 26.1 7 2026-09-18 -Elemental-Sulfur InChI InChI=1S/H2S/h1H2 S 0 Marvin 26.1 7 2026-09-18 -Elemental-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Elemental-selenium SMILE [SeH2] Se 0 Marvin 26.1 7 2026-09-18 -Elemental-selenium InChI InChI=1S/H2Se/h1H2 Se 0 Marvin 26.1 7 2026-09-18 -Elemental-selenium InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Elongation-Factor-EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Elongation-Factor-P-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Elongation-tRNAMet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -Elongation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Elongator-tRNAMet-acetylcytidine SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N3O12P2 -2 Marvin 26.1 7 2026-09-18 -Enamines SMILE [*]N([*])C([*])=C([*])[*] C2N 0 Marvin 26.1 7 2026-09-18 -Enones SMILE [*]CC(=O)C([*])=C([*])[*] C4H2O 0 Marvin 26.1 7 2026-09-18 -Enoyl-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCC([O-])=O C21H33N3O11PS -1 Marvin 26.1 7 2026-09-18 -Enoylglutaryl-ACP-methyl-esters SMILE COC(=O)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O11PS 0 Marvin 26.1 7 2026-09-18 -Enoylpimeloyl-ACP-methyl-esters SMILE COC(=O)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O11PS 0 Marvin 26.1 7 2026-09-18 -Enzyme-PLP-Lys SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 -EpOH-EOS SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO7 0 Marvin 26.1 7 2026-09-18 -Epoxyanthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C12OC1=CC=CC2[NH3+] C21H32N4O10PS 1 Marvin 26.1 7 2026-09-18 -Epoxylated-Acylceramides SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO7 0 Marvin 26.1 7 2026-09-18 -Epsilon-Acetyl-CoA SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1ncn1ccnc21 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-18 -Epsilon-Acetyl-CoA InChI InChI=1S/C25H38N7O17P3S/c1-14(33)53-9-7-26-16(34)4-5-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-29-17-21-27-6-8-31(21)12-30-22(17)32/h6,8,12-13,15,18-20,24,35-36H,4-5,7,9-11H2,1-3H3,(H,26,34)(H,28,37)(H,41,42)(H,43,44)(H2,38,39,40)/p-6/t15-,18-,19-,20+,24-/m1/s1 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-18 -Epsilon-Acetyl-CoA InChIKey SNRKTRBYJRLFIS-DJVIHCHSSA-H Marvin 26.1 7 2026-09-18 -Epsilon-lactones SMILE [*]C1OC(=O)C([*])C([*])C([*])C1[*] C6H5O2 0 Marvin 26.1 7 2026-09-18 -Ergothioneine SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -Ergothioneine InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -Ergothioneine InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -Ergothioneine-Thione SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -Ergothioneine-Thione InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-18 -Ergothioneine-Thione InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -Erythro-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Erythro-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Erythro-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Erythrulosamine-lysine-proteins SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 -Esters SMILE [*]OC([*])=O CO2 0 Marvin 26.1 7 2026-09-18 -Ethers SMILE [*]O[*] O 0 Marvin 26.1 7 2026-09-18 -Ethyl-esters SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 -Even-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Even-Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 -Excited-blue-fluorescent-proteins SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3O 6 Marvin 26.1 7 2026-09-18 -Exoaminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3 1 Marvin 26.1 7 2026-09-18 -F- SMILE [F-] F -1 Marvin 26.1 7 2026-09-18 -F- InChI InChI=1S/FH/h1H/p-1 F -1 Marvin 26.1 7 2026-09-18 -F- InChIKey KRHYYFGTRYWZRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -F-actin-L-methionine-44 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 -F-actin-L-methionine-47 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 -F-actin-L-methionine-S-Oxide-44 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 -F-actin-L-methionine-S-Oxide-47 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 -FAD SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -FAD InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -FAD InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 -FADH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-18 -FADH InChI InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-18 -FADH InChIKey KKQJCLIXDLBMNI-UYBVJOGSSA-L Marvin 26.1 7 2026-09-18 -FADH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -FADH2 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -FADH2 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 -FARNESYL-PP SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -FARNESYL-PP InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-18 -FARNESYL-PP InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-18 -FARNESYLFARNESYLGERANIOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-18 -FARNESYLFARNESYLGERANIOL InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-18 -FARNESYLFARNESYLGERANIOL InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-18 -FE+2 SMILE [Fe++] Fe 2 Marvin 26.1 7 2026-09-18 -FE+2 InChI InChI=1S/Fe/q+2 Fe 2 Marvin 26.1 7 2026-09-18 -FE+2 InChIKey CWYNVVGOOAEACU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FE+3 SMILE [Fe+3] Fe 3 Marvin 26.1 7 2026-09-18 -FE+3 InChI InChI=1S/Fe/q+3 Fe 3 Marvin 26.1 7 2026-09-18 -FE+3 InChIKey VTLYFUHAOXGGBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FE+4 SMILE [Fe+4] Fe 4 Marvin 26.1 7 2026-09-18 -FE+4 InChI InChI=1S/Fe/q+4 Fe 4 Marvin 26.1 7 2026-09-18 -FE+4 InChIKey SGGMZBKLQLBBLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FECOSTEROL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-18 -FECOSTEROL InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-18 -FECOSTEROL InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-18 -FERRIC-CITRATE-COMPLEX SMILE [Fe+6].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O C12H28FeO14 6 Marvin 26.1 7 2026-09-18 -FERRIC-CITRATE-COMPLEX InChI InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;/q;;+6 C12H28FeO14 6 Marvin 26.1 7 2026-09-18 -FERRIC-CITRATE-COMPLEX InChIKey CNCFKTJHHDYWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FERRIC-ENTEROBACTIN-COMPLEX SMILE [Fe+3].OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25FeN3O15 1 Marvin 26.1 7 2026-09-18 -FERRIC-ENTEROBACTIN-COMPLEX InChI InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-2/t16-,17-,18-;/m0./s1 C30H25FeN3O15 1 Marvin 26.1 7 2026-09-18 -FERRIC-ENTEROBACTIN-COMPLEX InChIKey NGILTSZTOFYVBF-UVJOBNTFSA-L Marvin 26.1 7 2026-09-18 -FERRICYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-18 -FERROCYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 -FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-18 -FERULIC-ACID InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-18 -FERULIC-ACID InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-18 -FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -FERULOYL-COA InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-18 -FERULOYL-COA InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-18 -FLAVANONE-7-O-GLUCOSIDES SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O8 0 Marvin 26.1 7 2026-09-18 -FLAVANONE-7-O-GLUCOSIDES InChI InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 C21H22O8 0 Marvin 26.1 7 2026-09-18 -FLAVANONE-7-O-GLUCOSIDES InChIKey HPMCYOSTTZQBAP-UZQFATADSA-N Marvin 26.1 7 2026-09-18 -FLAVANONES SMILE [*]C1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 -FLAVIN SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 -FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](Oc4cc(O)ccc4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-18 -FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChI InChI=1S/C27H32O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-16-19(33)21(35)23(37)27(41-16)42-25-18(32)12-4-3-11(28)7-15(12)40-24(25)10-2-5-13(29)14(30)6-10/h2-7,9,16-17,19-31,33-37H,8H2,1H3/t9-,16+,17-,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-18 -FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChIKey GBPHSZXQDOPTCQ-HLKULVSNSA-N Marvin 26.1 7 2026-09-18 -FLAVONONE-CMPD SMILE O=C1CC(Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-18 -FLAVONONE-CMPD InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-18 -FLAVONONE-CMPD InChIKey ZONYXWQDUYMKFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FLDAKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -FLDAKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -FLDAKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -FLDKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -FLDKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -FLDKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -FLUORENE SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-18 -FLUORENE InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-18 -FLUORENE InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FLUORO-CITRATE SMILE OC(CC([O-])=O)(C(F)C([O-])=O)C([O-])=O C6H4FO7 -3 Marvin 26.1 7 2026-09-18 -FLUORO-CITRATE InChI InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/p-3 C6H4FO7 -3 Marvin 26.1 7 2026-09-18 -FLUORO-CITRATE InChIKey DGXLYHAWEBCTRU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -FMN SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -FMN InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -FMN InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -FMNH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 -FMNH InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 -FMNH InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -FMNH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -FMNH2 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -FMNH2 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -FMPP SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CF)c12 C7H7FN4O 0 Marvin 26.1 7 2026-09-18 -FMPP InChI InChI=1S/C7H6FN4O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1H2,(H3-,9,10,11,12,13)/q-1/p+1 C7H7FN4O 0 Marvin 26.1 7 2026-09-18 -FMPP InChIKey SFNNOKOULYEEPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -FORMALDEHYDE SMILE C=O CH2O 0 Marvin 26.1 7 2026-09-18 -FORMALDEHYDE InChI InChI=1S/CH2O/c1-2/h1H2 CH2O 0 Marvin 26.1 7 2026-09-18 -FORMALDEHYDE InChIKey WSFSSNUMVMOOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FORMAMIDE SMILE OC=N CH3NO 0 Marvin 26.1 7 2026-09-18 -FORMAMIDE InChI InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) CH3NO 0 Marvin 26.1 7 2026-09-18 -FORMAMIDE InChIKey ZHNUHDYFZUAESO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -FORMATE SMILE [O-]C=O CHO2 -1 Marvin 26.1 7 2026-09-18 -FORMATE InChI InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1 CHO2 -1 Marvin 26.1 7 2026-09-18 -FORMATE InChIKey BDAGIHXWWSANSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -FORMONONETIN SMILE COc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C16H11O4 -1 Marvin 26.1 7 2026-09-18 -FORMONONETIN InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1 C16H11O4 -1 Marvin 26.1 7 2026-09-18 -FORMONONETIN InChIKey HKQYGTCOTHHOMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -FORMYCIN-A SMILE OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1NNC2=C1N=CNC2=N C10H15N5O4 0 Marvin 26.1 7 2026-09-18 -FORMYCIN-A InChI InChI=1S/C10H15N5O4/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(18)7(17)3(1-16)19-9/h2-3,5,7-9,14-18H,1H2,(H2,11,12,13)/t3-,5?,7-,8-,9+/m0/s1 C10H15N5O4 0 Marvin 26.1 7 2026-09-18 -FORMYCIN-A InChIKey SIVHFRZJFCASNV-JPWDWCJRSA-N Marvin 26.1 7 2026-09-18 -FORMYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 -FORMYL-COA InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-18 -FORMYL-COA InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-18 -FORMYL-GLU SMILE [O-]C=NC(CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -FORMYL-GLU InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H6NO5 -3 Marvin 26.1 7 2026-09-18 -FORMYL-GLU InChIKey ADZLWSMFHHHOBV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -FORMYL-ISOGLUTAMINE SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=N C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 -FORMYL-ISOGLUTAMINE InChI InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-3/t4-/m0/s1 C6H7N2O4 -3 Marvin 26.1 7 2026-09-18 -FORMYL-ISOGLUTAMINE InChIKey WLTXUKAQFBTJKS-BYPYZUCNSA-K Marvin 26.1 7 2026-09-18 -FORMYL-L-METHIONYL-PEPTIDE SMILE CSCC[C@H](NC=O)C([*])=O C6H10NO2S 0 Marvin 26.1 7 2026-09-18 -FORMYL-METHANOFURAN SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CCC(N=C([O-])CCC([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -FORMYL-METHANOFURAN InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25-,26+,27?/m1/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-18 -FORMYL-METHANOFURAN InChIKey RGBIJPWAWLXPOC-DUGNHKKISA-E Marvin 26.1 7 2026-09-18 -FORMYL-THF-GLU-N SMILE NC1=NC2=C(N[C@@H](CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H21N7O6 -1 Marvin 26.1 7 2026-09-18 -FORMYL-THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -FORMYL-THMPT InChI InChI=1S/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/p-3/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H42N6O17P -3 Marvin 26.1 7 2026-09-18 -FORMYL-THMPT InChIKey RMPHWTMYCVTPKB-ZQPYBXQSSA-K Marvin 26.1 7 2026-09-18 -FORSSMAN-HAPTEN SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 -FRU SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -FRU InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -FRU InChIKey BJHIKXHVCXFQLS-UYFOZJQFSA-N Marvin 26.1 7 2026-09-18 -FRU1P SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRU1P InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRU1P InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 -FRUCTOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -FRUCTOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-18 -FRUCTOSE-16-DIPHOSPHATE InChIKey RNBGYGVWRKECFJ-ARQDHWQXSA-J Marvin 26.1 7 2026-09-18 -FRUCTOSE-2-PHOSPHATE SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRUCTOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRUCTOSE-2-PHOSPHATE InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-18 -FRUCTOSE-6P SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRUCTOSE-6P InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -FRUCTOSE-6P InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-18 -FRUCTOSEGLYCINE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CC([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-18 -FRUCTOSEGLYCINE InChI InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-18 -FRUCTOSEGLYCINE InChIKey YGUYJMQMTNJNFS-LPBLVHEISA-N Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE-6-PHOSPHATE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE-6-PHOSPHATE InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-18 -FRUCTOSELYSINE-6-PHOSPHATE InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-18 -FRUCTURONATE SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -FRUCTURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -FRUCTURONATE InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-18 -FUCULOSE-1P SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-18 -FUCULOSE-1P InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-18 -FUCULOSE-1P InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-18 -FUM SMILE [O-]C(=O)\C=C\C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 -FUM InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C4H2O4 -2 Marvin 26.1 7 2026-09-18 -FUM InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-L Marvin 26.1 7 2026-09-18 -Factor-420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11P -1 Marvin 26.1 7 2026-09-18 -Factor-VIIIa SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Factor-Va SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Farnesoates SMILE CC(C)=CCCC(C)=C=CCC(C)=CC([O])=O C15H21O2 0 Marvin 26.1 7 2026-09-18 -Farnesoates InChI InChI=1S/C15H21O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6-7,11H,5,8,10H2,1-4H3 C15H21O2 0 Marvin 26.1 7 2026-09-18 -Farnesoates InChIKey GYTMNVUJVCSYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Farnesols SMILE CC(C)=CCCC(C)=CCCC(C)=CCO C15H26O 0 Marvin 26.1 7 2026-09-18 -Farnesols InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 C15H26O 0 Marvin 26.1 7 2026-09-18 -Farnesols InChIKey CRDAMVZIKSXKFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Farnesylated-CAAX-proteins SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C26H38N5O6S 0 Marvin 26.1 7 2026-09-18 -Fatty-Acid-Anions SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Fatty-Acid-Methyl-Esters SMILE COC(=O)C[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 -Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Fatty-Acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Fatty-Acids-Within-Glycerolipids SMILE [*]CCC([*])=O C3H4O 0 Marvin 26.1 7 2026-09-18 -Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Fatty-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Fatty-Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -Fatty-acid-ethyl-esters SMILE CCOC([*])=O C3H5O2 0 Marvin 26.1 7 2026-09-18 -Fatty-acid-methyl-esters SMILE COC([*])=O C2H3O2 0 Marvin 26.1 7 2026-09-18 -Fatty-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -Fatty-acyl-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8P 0 Marvin 26.1 7 2026-09-18 -Fatty-amides SMILE [*]NC([*])=O CHNO 0 Marvin 26.1 7 2026-09-18 -Fe-siderophores SMILE [Fe+3][*] Fe 3 Marvin 26.1 7 2026-09-18 -Fe2-siderophores SMILE [Fe+][*] Fe 1 Marvin 26.1 7 2026-09-18 -Fe3-siderophores SMILE [Fe++][*] Fe 2 Marvin 26.1 7 2026-09-18 -Fe4S4-Cluster-Protein SMILE [S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H]([NH2+][*])C([*])=O.[S+]12[FeH]3[S+]4[FeH]1[S+]1[FeH-]2[S+]3[FeH-]41 C12H25Fe4N4O4S8 3 Marvin 26.1 7 2026-09-18 -Feraxan SMILE COc1cc(\C=C\C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@@H](CO[C@@H](O[*])[C@@H]3O)O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](COC(=O)\C=C\c6ccc(O)c(OC)c6)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O C55H72O35 0 Marvin 26.1 7 2026-09-18 -Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Ferrihemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 1 Marvin 26.1 7 2026-09-18 -Ferrileghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 1 Marvin 26.1 7 2026-09-18 -Ferrohemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 -Ferroleghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5 0 Marvin 26.1 7 2026-09-18 -Feruloyl-polysaccharides SMILE COc1cc(\C=C\C([*])=O)ccc1O C10H9O3 0 Marvin 26.1 7 2026-09-18 -Fibrin SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -Final-Intermediate-BryD-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C51H82N3O22PS 0 Marvin 26.1 7 2026-09-18 -Flavan-3-ols SMILE OC1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 -Flavan-4-ols SMILE OC1C([*])[C@H](Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H4O2 0 Marvin 26.1 7 2026-09-18 -Flavanoids SMILE [*]C1C([*])c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*] C15H3O 0 Marvin 26.1 7 2026-09-18 -Flavodoxins-Semiquinones SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 -Flavodoxins-Semiquinones InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-18 -Flavodoxins-Semiquinones InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -Flavones SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside SMILE OCC1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O C26H23O12 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-6-O-Malonyl-B-D-Glu SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11 -1 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-B-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H15O8 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-Galactosides SMILE OC[C@H]1OC(OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-Galactosides InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-Galactosides InChIKey XUDNWQSXPROHLK-LEIZQOOTSA-N Marvin 26.1 7 2026-09-18 -Flavonol-3-O-Glycosides SMILE OCC1OC(OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O)C(O)C1O C21H15O8 0 Marvin 26.1 7 2026-09-18 -Flavonol-3-O-L-Rham-16-D-Glus SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4c([*])c([*])c([*])c([*])c4C3=O)c3c([*])c([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H21O12 0 Marvin 26.1 7 2026-09-18 -Flavonol-7-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O9 -1 Marvin 26.1 7 2026-09-18 -Flavonol-cumaroyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C42H37O20 0 Marvin 26.1 7 2026-09-18 -Flavonol-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H21O13 0 Marvin 26.1 7 2026-09-18 -Flavonol-glucosyl-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C33H31O18 0 Marvin 26.1 7 2026-09-18 -Flavonols SMILE [O-]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O3 -1 Marvin 26.1 7 2026-09-18 -Flavonone-rhamnosyl-glucosides SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O12 0 Marvin 26.1 7 2026-09-18 -Flavonone-rhamnosyl-glucosides InChI InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O12 0 Marvin 26.1 7 2026-09-18 -Flavonone-rhamnosyl-glucosides InChIKey NGCDNNXVUMHGTD-UJZKHPIGSA-N Marvin 26.1 7 2026-09-18 -Fluorides SMILE F[*] F 0 Marvin 26.1 7 2026-09-18 -Fma-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Folates SMILE NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)nc2C(=O)N1 C19H17N7O5 -1 Marvin 26.1 7 2026-09-18 -Formate-acetyltrans-glycine-radical SMILE [*][NH2+][CH]C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -Formate-acetyltransferase-glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -Formyl-methanofurans SMILE [O-]C(=O)[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C25H30N4O9 -1 Marvin 26.1 7 2026-09-18 -Fructofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Fructofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Fructofuranose InChIKey RFSUNEUAIZKAJO-VRPWFDPXSA-N Marvin 26.1 7 2026-09-18 -Fructose SMILE OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Fructose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Fructose InChIKey RFSUNEUAIZKAJO-NSHGFSBMSA-N Marvin 26.1 7 2026-09-18 -Fructose-BisPO4-Aldolase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Fructose-BisPO4-Aldolase-Tri-Me-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Fucofuranoses SMILE CC(O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2?,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucofuranoses InChIKey AFNUZVCFKQUDBJ-DOGODKFUSA-N Marvin 26.1 7 2026-09-18 -Fucopyranoses SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucopyranoses InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-18 -Fucoses SMILE CC1OC(O)C(O)C(O)C1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3 C6H12O5 0 Marvin 26.1 7 2026-09-18 -Fucoses InChIKey SHZGCJCMOBCMKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Fucosides SMILE CC1OC(O[*])C(O)C(O)C1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Fucosyl-proteins SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6 1 Marvin 26.1 7 2026-09-18 -G-5-ppp-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C10H12N5O14P3 -3 Marvin 26.1 7 2026-09-18 -G-5-prime-PP-5-prime-DNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3 -3 Marvin 26.1 7 2026-09-18 -G3P SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-18 -G3P InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-18 -G3P InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C50H60N23O38P7 -5 Marvin 26.1 7 2026-09-18 -G5-pppR-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O20P4 -4 Marvin 26.1 7 2026-09-18 -G5pppAACA-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([*])=O)n3cnc4c(N)ncnc34)N3C=CC(N)=NC3=O)n3cnc4c(N)[nH+]cnc34)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C49H58N23O38P7 -5 Marvin 26.1 7 2026-09-18 -GAL-GLCNAC-GAL-GLC SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -GAL-GLCNAC-GAL-GLC InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-18 -GAL-GLCNAC-GAL-GLC InChIKey AXQLFFDZXPOFPO-YOZLSADCSA-M Marvin 26.1 7 2026-09-18 -GALACTITOL SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -GALACTITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-18 -GALACTITOL InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-18 -GALACTITOL-1-PHOSPHATE SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-18 -GALACTITOL-1-PHOSPHATE InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-18 -GALACTITOL-1-PHOSPHATE InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-18 -GALACTOSAMINE SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -GALACTOSAMINE InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -GALACTOSAMINE InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-18 -GALACTOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -GALACTOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -GALACTOSE InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-18 -GALACTOSE-1P SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -GALACTOSE-1P InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -GALACTOSE-1P InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-18 -GALACTOSYL-BETA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C22H37N2O16 0 Marvin 26.1 7 2026-09-18 -GALACTOSYLCERAMIDE-SULFATE SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11S -1 Marvin 26.1 7 2026-09-18 -GAMA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -GAMA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-18 -GAMA-TOCOPHEROL InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINE SMILE C[N+](C)(C)CCCC([O-])=O C7H15NO2 0 Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINE InChI InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 C7H15NO2 0 Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINE InChIKey JHPNVNIEXXLNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINYL-COA InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-18 -GAMMA-BUTYROBETAINYL-COA InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-D-GLUTAMATE SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-D-GLUTAMATE InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-D-GLUTAMATE InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-PUTRESCINE SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-PUTRESCINE InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-18 -GAMMA-GLUTAMYL-PUTRESCINE InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -GAMMA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -GAMMA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-18 -GAMMA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-18 -GAMMA-LINOLENOYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -GAMMA-LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -GAMMA-LINOLENOYL-COA InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-18 -GAMMA-PENTACHLOROCYCLOHEXANE SMILE Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl C6H5Cl5 0 Marvin 26.1 7 2026-09-18 -GAMMA-PENTACHLOROCYCLOHEXANE InChI InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C6H5Cl5 0 Marvin 26.1 7 2026-09-18 -GAMMA-PENTACHLOROCYCLOHEXANE InChIKey MQYAVRUCONBHOR-JSTMLOLSSA-N Marvin 26.1 7 2026-09-18 -GAP SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-18 -GAP InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-18 -GAP InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -GDDs SMILE C.OC[C@H](CO[*])O[*] C4H10O3 0 Marvin 26.1 7 2026-09-18 -GDGT-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H]1CO[*]O[C@H](CO[*])CO[*]O1 C6H10O9P -1 Marvin 26.1 7 2026-09-18 -GDNTs SMILE OC[C@@H]1CO[*]O[C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CO)CO[*]O1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -GDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 -GDP InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-18 -GDP InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-18 -GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChIKey ASCXCKCUIAVEEV-ZQXLIXSRSA-L Marvin 26.1 7 2026-09-18 -GDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-18 -GDP-D-GLUCOSE InChI 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InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-18 -GLYCOLITHOCHOLATE-3-SULFATES InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-18 -GLYCOLLATE SMILE OCC([O-])=O C2H3O3 -1 Marvin 26.1 7 2026-09-18 -GLYCOLLATE InChI InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C2H3O3 -1 Marvin 26.1 7 2026-09-18 -GLYCOLLATE InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -GLYCOPROTEIN-ETCETERA-GALACTOSE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-18 -GLYCYLGLYCINE InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -GLYCYRRHETINATE SMILE CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-18 -GLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1 C30H45O4 -1 Marvin 26.1 7 2026-09-18 -GLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -GLYCYRRHIZINATE SMILE CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@@H]1O[C@@H]([C@@H](O)C(O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59O16 -3 Marvin 26.1 7 2026-09-18 -GLYCYRRHIZINATE InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19?,21?,22-,23-,24-,25-,26?,27+,28-,29-,30+,31?,34-,35+,38+,39-,40-,41+,42+/m0/s1 C42H59O16 -3 Marvin 26.1 7 2026-09-18 -GLYCYRRHIZINATE InChIKey LPLVUJXQOOQHMX-YXKRSGAASA-K Marvin 26.1 7 2026-09-18 -GLYOX SMILE [O-]C(=O)C=O C2HO3 -1 Marvin 26.1 7 2026-09-18 -GLYOX InChI InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 C2HO3 -1 Marvin 26.1 7 2026-09-18 -GLYOX InChIKey HHLFWLYXYJOTON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -GMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -GMP InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-18 -GMP InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-18 -GMP-LYSINE-PHOSPHORAMIDATE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])N=C(C)O C19H28N7O10P -2 Marvin 26.1 7 2026-09-18 -GMP-LYSINE-PHOSPHORAMIDATE InChI InChI=1S/C19H29N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H5-,20,22,23,24,25,27,30,32,33)/q-1/p-1/t10-,11+,13+,14+,17+/m0/s1 C19H28N7O10P -2 Marvin 26.1 7 2026-09-18 -GMP-LYSINE-PHOSPHORAMIDATE InChIKey PTTFXTWAXGELNC-YRGUDCOPSA-M Marvin 26.1 7 2026-09-18 -GPPOL SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1 C53H93O16 0 Marvin 26.1 7 2026-09-18 -GSH-Glutathione-Binding-Proteins SMILE [*].[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O C10H16N3O6S -1 Marvin 26.1 7 2026-09-18 -GST-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -GST-S-glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7S2 0 Marvin 26.1 7 2026-09-18 -GTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-18 -GTP InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,13,14,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 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O[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)OC[C@H]2O[*])O[C@@H]([C@H]1O)C([O-])=O C32H46O29 -2 Marvin 26.1 7 2026-09-18 -Glutamates SMILE [NH3+]C(CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -Glutamates InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -Glutamates InChIKey WHUUTDBJXJRKMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Glutamine-synthetase-Tyr SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 -Glutamine-synthetase-adenylyl-Tyr SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 -Glutamyl-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Glutaryl-ACP-methyl-esters SMILE COC(=O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O11PS 0 Marvin 26.1 7 2026-09-18 -Gly-ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 -Glycerate-Derivatives SMILE [O-]C(=O)C(CO[*])O[*] C3H3O4 -1 Marvin 26.1 7 2026-09-18 -Glycerates SMILE OCC(O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-18 -Glycerates InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1 C3H5O4 -1 Marvin 26.1 7 2026-09-18 -Glycerates InChIKey RBNPOMFGQQGHHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Glycero-3-Phospho-N-Acylethanolamine SMILE OC[C@@H](O)COP([O-])(=O)OCCNC([*])=O C6H12NO7P -1 Marvin 26.1 7 2026-09-18 -Glycerol-1-phosphate SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-18 -Glycerol-1-phosphate InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-18 -Glycerol-1-phosphate InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Glycerolipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 -Glycerolipid-crepenynate SMILE CCCCCC#CC\C=C/CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -Glycerolipid-vernolate SMILE CCCCCC1OC1C\C=C/CCCCCCCC([*])=O C18H31O2 0 Marvin 26.1 7 2026-09-18 -Glycerolipids SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Glycerophosphodiesters SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6P -1 Marvin 26.1 7 2026-09-18 -Glycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 -Glyceryl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CO C17H30N3O11PS 0 Marvin 26.1 7 2026-09-18 -Glycine-Lipids SMILE [O-]C(=O)CNC(=O)C[C@@H](C[*])OC(=O)C[*] C8H10NO5 -1 Marvin 26.1 7 2026-09-18 -Glycoconjugates SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Glycogens SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](OC[C@H]9O[C@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]%10CO)[C@H](O)[C@@H](O)[C@@H]9O[C@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@H]%12O[C@H](CO)[C@@H](O[C@H]%13O[C@H](CO)[C@@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@H]%15O[C@H](CO[C@H]%16O[C@H](CO)[C@@H](O[C@H]%17O[C@H](CO)[C@@H](O[C@H]%18O[C@H](CO)[C@@H](O[C@H]%19O[C@H](CO[C@H]%20O[C@H](CO)[C@@H](O[C@H]%21O[C@H](CO)[C@@H](O[C@H]%22O[C@H](CO)[C@@H](O[C@H]%23O[C@H](CO)[C@@H](O[C@H]%24O[C@H](CO)[C@@H](O[C@H]%25O[C@H](CO)[C@@H](O[C@H]%26O[C@H](CO)[C@@H](O[C@H]%27O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@@H](O[C@H]%20O[C@H](CO)[C@@H](O[C@H]%21O[C@H](CO)[C@@H](O[C@H]%22O[C@H](CO)[C@@H](O[C@H]%23O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@@H](O[C@H]%16O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C204H340O171 0 Marvin 26.1 7 2026-09-18 -Glycoprotein-Asn-oligosaccharides SMILE [*]NC(=O)C[C@H]([NH2+][*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Glycoprotein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Glycoprotein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Glycoprotein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 -Glycoproteins SMILE [*]NC(=O)CC([NH2+][*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Glycosaminoglycans SMILE CC(=O)NC1[C@H](C[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(O)C(O[*])C1O)C([O-])=O C15H21NO14S -2 Marvin 26.1 7 2026-09-18 -Glycosphingolipids SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Glycosyl-IPCs SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O)NC([*])=O C16H23NO17P -2 Marvin 26.1 7 2026-09-18 -Glycosylated-Hydroxymethylcytosine-DNAs SMILE NC1=NC(=O)N(C=C1COC1OC(CO)C(O)C(O)C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H23N3O17P2 -2 Marvin 26.1 7 2026-09-18 -Glycosylated-Sphingoids SMILE [NH3+][C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[*] C9H19NO7 1 Marvin 26.1 7 2026-09-18 -Glycyl-AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 -Glycyl-DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 -Glycyl-glycyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PS 1 Marvin 26.1 7 2026-09-18 -Gramicidin-Pentapeptidyl-Acps SMILE CC(C)C[C@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H74N9O13PS 2 Marvin 26.1 7 2026-09-18 -Gramicidin-S-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Gro-P-Glc2-DAG SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H32O20P -1 Marvin 26.1 7 2026-09-18 -Gro-P-Teichoic-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@H](COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO C71H117N11O51P3 -4 Marvin 26.1 7 2026-09-18 -Gro-P-n-Gro-P-Glc2-DAG SMILE O[C@H](CO[*])COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C26H43O30P3 -3 Marvin 26.1 7 2026-09-18 -Grx-GSH-dithiol SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)NC(CS)C(=O)N[*])C(=O)NCC([O-])=O)C([O-])=O C20H30N8O10S3 0 Marvin 26.1 7 2026-09-18 -Guaiacols SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2 0 Marvin 26.1 7 2026-09-18 -Guaiacylglycerol-guaiacyl-ether SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Guaiacylglycerol-guaiacyl-ether InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Guaiacylglycerol-guaiacyl-ether InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Guanidino-2-methyl-but-2-enoyl-CyrB SMILE C\C(=C/CNC(N)=[NH2+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N6O9PS 1 Marvin 26.1 7 2026-09-18 -Guanidinoacetyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CNC(N)=[NH2+] C17H32N6O9PS 1 Marvin 26.1 7 2026-09-18 -Guanine10-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine15-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine1575-in-18StRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine2535-in-23S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine26-Guanine27-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C20H22N10O18P3 -3 Marvin 26.1 7 2026-09-18 -Guanine26-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine34-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine34-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine37-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine37-in-tRNAPhe SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine46-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine6-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanine9-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -Guanosine-2922-in-27S-pre-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -H-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10 0 Marvin 26.1 7 2026-09-18 -H-pylori-LPS SMILE 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InChIKey QAZVPQMSKDXZCZ-IDTMDVKXSA-L Marvin 26.1 7 2026-09-18 -HEME_D SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -HEME_D InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-18 -HEME_D InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-18 -HEME_O SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 2 Marvin 26.1 7 2026-09-18 -HEME_O InChI 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[NH3+][C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O[*])[C@H](OS([O-])(=O)=O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)[C@H]([NH3+])[C@H]4OS([O-])(=O)=O)O[C@H]3C([O-])=O)[C@H]([NH3+])[C@H]2OS([O-])(=O)=O)O[C@@H]1C([O-])=O C62H93N4O64S4 -4 Marvin 26.1 7 2026-09-18 -HEPES SMILE OCC[NH+]1CCN(CCS([O-])(=O)=O)CC1 C8H18N2O4S 0 Marvin 26.1 7 2026-09-18 -HEPES InChI InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14) C8H18N2O4S 0 Marvin 26.1 7 2026-09-18 -HEPES InChIKey JKMHFZQWWAIEOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -HEPTA-ACYLATED-LIPID-A SMILE 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InChI=1S/C7H11N2O7P2/c1-5-3-2-4-8-6(5)9-7(10,17(11,12)13)18(14,15)16/h2-4H,1H3,(H,8,9)(H2,11,12,13)(H2,14,15,16)/q-1/p-2 C7H9N2O7P2 -3 Marvin 26.1 7 2026-09-18 -HERBICIDE-14A InChIKey SAYXABNZNCLKPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -HEXACHLOROETHANE SMILE ClC(Cl)(Cl)C(Cl)(Cl)Cl C2Cl6 0 Marvin 26.1 7 2026-09-18 -HEXACHLOROETHANE InChI InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 C2Cl6 0 Marvin 26.1 7 2026-09-18 -HEXACHLOROETHANE InChIKey VHHHONWQHHHLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -HEXANAL SMILE CCCCCC=O C6H12O 0 Marvin 26.1 7 2026-09-18 -HEXANAL InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 C6H12O 0 Marvin 26.1 7 2026-09-18 -HEXANAL InChIKey JARKCYVAAOWBJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -HEXANOATE SMILE CCCCCC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-18 -HEXANOATE InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-18 -HEXANOATE InChIKey FUZZWVXGSFPDMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -HEXANOL-CMPD SMILE CCCCCCO C6H14O 0 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[O-]C(=O)CC\C(=C\C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-18 -HOMO-CIS-ACONITATE InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3- C7H5O6 -3 Marvin 26.1 7 2026-09-18 -HOMO-CIS-ACONITATE InChIKey BJYPZFUWWJSAKC-ARJAWSKDSA-K Marvin 26.1 7 2026-09-18 -HOMO-CIT SMILE OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -HOMO-CIT InChI InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/p-3/t7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -HOMO-CIT InChIKey XKJVEVRQMLKSMO-SSDOTTSWSA-K Marvin 26.1 7 2026-09-18 -HOMO-CYS SMILE [NH3+][C@@H](CCS)C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -HOMO-CYS InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -HOMO-CYS InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -HOMO-I-CIT SMILE O[C@H]([C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-18 -HOMO-I-CIT InChI InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3/t3-,5+/m0/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-18 -HOMO-I-CIT InChIKey OEJZZCGRGVFWHK-WVZVXSGGSA-K Marvin 26.1 7 2026-09-18 -HOMO-SER SMILE [NH3+][C@@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -HOMO-SER InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -HOMO-SER InChIKey UKAUYVFTDYCKQA-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -HOMOARGININE SMILE NC(=[NH2+])NCCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -HOMOARGININE InChI InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -HOMOARGININE InChIKey QUOGESRFPZDMMT-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -HOMOCYSTINE SMILE [NH3+][C@@H](CCSSCC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H16N2O4S2 0 Marvin 26.1 7 2026-09-18 -HOMOCYSTINE InChI InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4S2 0 Marvin 26.1 7 2026-09-18 -HOMOCYSTINE InChIKey ZTVZLYBCZNMWCF-WDSKDSINSA-N Marvin 26.1 7 2026-09-18 -HOMOGENTISATE SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -HOMOGENTISATE InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -HOMOGENTISATE InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -HOMOMETHIONINE SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -HOMOMETHIONINE InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -HOMOMETHIONINE InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -HOMOSERINE-LACTONE SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -HOMOSERINE-LACTONE InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-18 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InChI=1S/C40H46N4O17/c45-17-32-25(12-40(60)61)21(4-8-36(52)53)29(44-32)15-31-24(11-39(58)59)20(3-7-35(50)51)28(43-31)14-30-23(10-38(56)57)19(2-6-34(48)49)27(42-30)13-26-22(9-37(54)55)18(16-41-26)1-5-33(46)47/h16,41-45H,1-15,17H2,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8 C40H38N4O17 -8 Marvin 26.1 7 2026-09-18 -HYDROXYMETHYLBILANE InChIKey WDFJYRZCZIUBPR-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -HYDROXYMETHYLCEPH-3-EM-4-CARBOXYLATE SMILE OCC1=C(N2C(SC1)[C@]([*])(NC([*])=O)C2=O)C([O-])=O C9H7N2O5S -1 Marvin 26.1 7 2026-09-18 -HYDROXYMUCONATE-SALD SMILE O\C(=C/C=C/C=O)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-18 -HYDROXYMUCONATE-SALD InChI InChI=1S/C6H6O4/c7-4-2-1-3-5(8)6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-18 -HYDROXYMUCONATE-SALD InChIKey KGLCZTRXNNGESL-WFTYEQLWSA-M Marvin 26.1 7 2026-09-18 -HYDROXYNAPHTHOATE SMILE Oc1c(ccc2ccccc12)C([O-])=O C11H7O3 -1 Marvin 26.1 7 2026-09-18 -HYDROXYNAPHTHOATE InChI 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InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-18 -HYGROMYCIN-B InChIKey GRRNUXAQVGOGFE-GNNWKVJVSA-Q Marvin 26.1 7 2026-09-18 -HYPOTAURINE SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -HYPOTAURINE InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-18 -HYPOTAURINE InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -HYPOTAUROCYAMINE SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 -HYPOTAUROCYAMINE InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-18 -HYPOTAUROCYAMINE InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -HYPOXANTHINE SMILE Oc1ncnc2[nH]cnc12 C5H4N4O 0 Marvin 26.1 7 2026-09-18 -HYPOXANTHINE InChI 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CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C31H49Cl2N4O13PS2 0 Marvin 26.1 7 2026-09-18 -HctF-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -HctF-PCP1-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C36H57Cl2N4O16PS2 0 Marvin 26.1 7 2026-09-18 -HctF-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -HctF-PCP2-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C39H58Cl2N5O16PS3 0 Marvin 26.1 7 2026-09-18 -Hederagenin-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-18 -Heme-d1 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-18 -Heme_I SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 2 Marvin 26.1 7 2026-09-18 -Heme_I InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; C49H58FeN4O6 2 Marvin 26.1 7 2026-09-18 -Heme_I InChIKey TUTIHKXOZORAEG-ONCSLILDSA-L Marvin 26.1 7 2026-09-18 -Heparan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55 -3 Marvin 26.1 7 2026-09-18 -Heparan-Glc-N-3-6-trisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO76S7 -7 Marvin 26.1 7 2026-09-18 -Heparan-GlcN-6-N-bisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO73S6 -7 Marvin 26.1 7 2026-09-18 -Heparan-NAc-Glc SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6 0 Marvin 26.1 7 2026-09-18 -Heparan-NAc-Glc-6S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C8H12NO9S -1 Marvin 26.1 7 2026-09-18 -Heparan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -Heparan-Sulfate SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O C24H34N2O27S2 -4 Marvin 26.1 7 2026-09-18 -Heparan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6 -1 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-3-N-disulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO67S4 -7 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-D-GlcNS SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H88NO64S3 -6 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-D-glucosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-D-glucuronate SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H17NO14S -2 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-GlcA2S SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H16NO17S2 -3 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-GlcN6S SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C6H11NO8S 0 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-L-IdoA-2S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@H]1C([O-])=O C68H98N4O61S2 -5 Marvin 26.1 7 2026-09-18 -Heparan-sulfate-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55 -3 Marvin 26.1 7 2026-09-18 -Heparin-NAcGlc-3S SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@@H](O[*])[C@@H]1OS([O-])(=O)=O C8H12NO9S -1 Marvin 26.1 7 2026-09-18 -Heparin-sulfo-NGlc SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C6H10NO8S -1 Marvin 26.1 7 2026-09-18 -Heparin-sulfo-NGlc-3S SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O[*] C6H9NO11S2 -2 Marvin 26.1 7 2026-09-18 -Heparosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 -Heparosan-D-glucuronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O C14H20NO12 -1 Marvin 26.1 7 2026-09-18 -Hepta-oxo-hexadecanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H42N3O16PS 0 Marvin 26.1 7 2026-09-18 -Heptadecanoyl-ACPs SMILE CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Heptitols SMILE OCC(O)C(O)C(O)C(O)C(O)CO C7H16O7 0 Marvin 26.1 7 2026-09-18 -Heptitols InChI InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2 C7H16O7 0 Marvin 26.1 7 2026-09-18 -Heptitols InChIKey OXQKEKGBFMQTML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Hex-2-enoyl-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -Hex-2-enoyl-TYPE-I-FAS-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -Hexanoyl-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -Hexanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PS 0 Marvin 26.1 7 2026-09-18 -Hexaric-Acids SMILE OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-18 -Hexaric-Acids InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2 C6H8O8 -2 Marvin 26.1 7 2026-09-18 -Hexaric-Acids InChIKey DSLZVSRJTYRBFB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Hexitols SMILE OCC(O)C(O)C(O)C(O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -Hexitols InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 C6H14O6 0 Marvin 26.1 7 2026-09-18 -Hexitols InChIKey FBPFZTCFMRRESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Hexosamines SMILE [NH3+]C1C(O)OC(CO)C(O)C1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -Hexosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -Hexosamines InChIKey MSWZFWKMSRAUBD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -Hexosaminides SMILE [NH3+]C1C(O)C(O)[C@@H](CO)OC1O[*] C6H13NO5 1 Marvin 26.1 7 2026-09-18 -Hexose-1-Phosphate SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Hexose-1-Phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Hexose-1-Phosphate InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Hexoses SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -Hexoses InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Hexoses InChIKey BJHIKXHVCXFQLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Hexuronates SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Hexuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Hexuronates InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Hexuronic-Acids SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Hexuronic-Acids InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Hexuronic-Acids InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -High-Mannose-N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C26H41N4O17 1 Marvin 26.1 7 2026-09-18 -His-tRNA-2-O-MeAdenosine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -His-tRNA-2-O-MeAdenosines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -His-tRNA-Adenosine4 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -His-tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -Histone-Acetyl-Lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -Histone-Dimethyl-Lysine SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K27 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K27m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K27m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K27m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K36 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K36m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K36m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K36m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K4 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K4m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K4m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K4m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K79 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K79m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K79m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K79m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K9 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K9m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K9m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H3-K9m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H4-K20 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H4-K20m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H4-K20m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2O 2 Marvin 26.1 7 2026-09-18 -Histone-H4-K20m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Histone-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Histone-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Histone-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Histone-Trimethyl-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -HmqF-Proteins SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -Holo-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-AcmD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Arginyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-AsbD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Base-off-His-on-Enzymes SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18P 6 Marvin 26.1 7 2026-09-18 -Holo-Bmp1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-CmaA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-CmaD-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Hydroxymethylbilane-Synthase SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C23H24N3O9S -3 Marvin 26.1 7 2026-09-18 -Holo-Isoleucine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-LYS2-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-LmbN-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-LovF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-PltL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Pyruvoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-RedO SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-SfmA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-SfmB-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-SfmC-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-SibE-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Tryptophyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-Valyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Holo-malonate-decarboxylases SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3S -1 Marvin 26.1 7 2026-09-18 -Holothins SMILE [*]NC1=C2SSC=C2NC1=O C5H3N2OS2 0 Marvin 26.1 7 2026-09-18 -Hpr-Histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -Hpr-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -HyCE-Ni-Fe-CO-CN2 SMILE *S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+].*[S][Ni+2] C3H2FeN2NiOS4 5 Marvin 26.1 7 2026-09-18 -Hyaluronan SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[*] C28H40N2O23 -2 Marvin 26.1 7 2026-09-18 -Hyaluronan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -Hyaluronan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6 -1 Marvin 26.1 7 2026-09-18 -HycE-Fe-CO-CN2 SMILE *S.*S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+] C3H3FeN2OS4 3 Marvin 26.1 7 2026-09-18 -HycE-Ni-Fe-CO-CN2 SMILE *[S][Ni]1([S]*)[S](*)~[Fe]([C]#N)([C]#N)([C]#[O+])~[S]1* C3FeN2NiOS4 1 Marvin 26.1 7 2026-09-18 -Hydroxamates SMILE ONC([*])=O CH2NO2 0 Marvin 26.1 7 2026-09-18 -Hydroxy-Butyrates SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -Hydroxy-Butyrates InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -Hydroxy-Butyrates InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Hydroxy-phthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Hydroxyacyl-glutathiones SMILE [NH3+]C(CCC(=O)NC(CSC(=O)[*]O)C(=O)NCC([O-])=O)C([O-])=O C11H16N3O8S -1 Marvin 26.1 7 2026-09-18 -Hydroxymalonyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C([O-])=O C17H27N3O12PS -1 Marvin 26.1 7 2026-09-18 -Hydroxymethylbilane-Synthase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Hydroxymethylbilane-Synthase-ES SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C33H33N4O13S -5 Marvin 26.1 7 2026-09-18 -Hydroxymethylbilane-Synthase-ES2 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C43H42N5O17S -7 Marvin 26.1 7 2026-09-18 -Hydroxymethylbilane-Synthase-ES3 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C53H51N6O21S -9 Marvin 26.1 7 2026-09-18 -Hydroxymethylbilane-Synthase-ES4 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc6[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c6CCC([O-])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C63H60N7O25S -11 Marvin 26.1 7 2026-09-18 -Hydroxyphenyl-bis-thiazolinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CSC(=N1)[C@H]1CSC(=N1)c1ccccc1O C27H36N5O10PS3 0 Marvin 26.1 7 2026-09-18 -Hydroxyphthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H47O2 -1 Marvin 26.1 7 2026-09-18 -Hydroxyphthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -3 Marvin 26.1 7 2026-09-18 -HypCD-Dimer-Fe-CO SMILE *[SH]~[Fe+2](~[CH]#[O+])~[SH]* CHFeOS2 3 Marvin 26.1 7 2026-09-18 -HypCD-Dimer-Fe-CO2 SMILE *[SH]~[Fe+2](~[SH]*)~[C](=O)=O CFeO2S2 2 Marvin 26.1 7 2026-09-18 -HypCDF-Fe-CO-CN2 SMILE *[SH]~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]* C3HFeN2OS2 3 Marvin 26.1 7 2026-09-18 -HypE-Proteins SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -HypE-S-carboxamide SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3S 0 Marvin 26.1 7 2026-09-18 -HypE-S-cyanate SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2S 0 Marvin 26.1 7 2026-09-18 -Hypoxanthine-37-In-tRNA-Alanines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=N[C-]2C1=NC=NC2=O C10H9N4O11P2 -3 Marvin 26.1 7 2026-09-18 -Hypoxanthine-In-Double-Stranded-RNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -Hypoxanthine-In-tRNAs-34s SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31 0 Marvin 26.1 7 2026-09-18 -IDOSE SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -IDOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -IDOSE InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 -IDP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 -IDP InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-18 -IDP InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-18 -III2-a-Fucosyllactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27 0 Marvin 26.1 7 2026-09-18 -ILE SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-18 -ILE InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-18 -ILE InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -ILE-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -ILE2-tRNAs SMILE 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InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m0/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-ASP InChIKey VAFNMNRKDDAKRM-NSHDSACASA-K Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-4-D-GLUCOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)Cc1c[nH]c2ccccc12 C16H19NO7 0 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-4-D-GLUCOSE InChI InChI=1S/C16H19NO7/c18-7-11-15(13(20)14(21)16(22)23-11)24-12(19)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-18,20-22H,5,7H2/t11-,13-,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-4-D-GLUCOSE InChIKey XSNPKRVRWPBMKE-JPIRQXTESA-N Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-6-D-GLUCOSE SMILE O[C@@H]1O[C@H](COC(=O)Cc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-6-D-GLUCOSE InChI InChI=1S/C16H19NO7/c18-12(5-8-6-17-10-4-2-1-3-9(8)10)23-7-11-13(19)14(20)15(21)16(22)24-11/h1-4,6,11,13-17,19-22H,5,7H2/t11-,13-,14+,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-BETA-6-D-GLUCOSE InChIKey DKHLXGMLDJKOFU-YMILTQATSA-N Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-GLN SMILE [O-]C(=N)CC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H14N3O4 -3 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-GLN InChI InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/p-3/t12-/m0/s1 C15H14N3O4 -3 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-GLN InChIKey DVJIJAYHBZALOJ-LBPRGKRZSA-K Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-GLU SMILE [O-]C(=O)CC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H13N2O5 -3 Marvin 26.1 7 2026-09-18 -INDOLE-3-ACETYL-GLU InChI InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-/m0/s1 C15H13N2O5 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2026-09-18 -ISOCHORISMATE InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t7-,8-/m0/s1 C10H8O6 -2 Marvin 26.1 7 2026-09-18 -ISOCHORISMATE InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-L Marvin 26.1 7 2026-09-18 -ISOCHROMANONE SMILE O=C1Cc2ccccc2CO1 C9H8O2 0 Marvin 26.1 7 2026-09-18 -ISOCHROMANONE InChI InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 C9H8O2 0 Marvin 26.1 7 2026-09-18 -ISOCHROMANONE InChIKey ILHLUZUMRJQEAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISOCITHASE-P SMILE *O[P](=O)(=O)=O O4P 0 Marvin 26.1 7 2026-09-18 -ISOEUGENOL SMILE COc1cc(\C=C\C)ccc1O C10H12O2 0 Marvin 26.1 7 2026-09-18 -ISOEUGENOL InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+ C10H12O2 0 Marvin 26.1 7 2026-09-18 -ISOEUGENOL InChIKey BJIOGJUNALELMI-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -ISOFLAVONE SMILE O=C1C(=COc2ccccc12)c1ccccc1 C15H10O2 0 Marvin 26.1 7 2026-09-18 -ISOFLAVONE InChI InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-18 -ISOFLAVONE InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISOGLUTAMINE SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -ISOGLUTAMINE InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -ISOGLUTAMINE InChIKey AEFLONBTGZFSGQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-18 -ISOMETHYLEUGENOL SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-18 -ISOMETHYLEUGENOL InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-18 -ISOMETHYLEUGENOL InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-18 -ISONIAZIDE SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-18 -ISONIAZIDE InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-18 -ISONIAZIDE InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISONOCARDICIN-A SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -ISONOCARDICIN-A InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -ISONOCARDICIN-A InChIKey CTNZOGJNVIFEBA-ASIAWSIFSA-L Marvin 26.1 7 2026-09-18 -ISOORIENTIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -ISOORIENTIN InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-18 -ISOORIENTIN InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 -ISOPENICILLIN-N SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -ISOPENICILLIN-N InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-18 -ISOPENICILLIN-N InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-18 -ISOPHENOXAZINE SMILE NC1=CC2=Nc3ccccc3OC2=CC1=O C12H8N2O2 0 Marvin 26.1 7 2026-09-18 -ISOPHENOXAZINE InChI InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C12H8N2O2 0 Marvin 26.1 7 2026-09-18 -ISOPHENOXAZINE InChIKey RDJXPXHQENRCNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISOPROPYLAMINE SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-18 -ISOPROPYLAMINE InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-18 -ISOPROPYLAMINE InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -ISOQUINOLIN-12H-ONE SMILE Oc1nccc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 -ISOQUINOLIN-12H-ONE InChI InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -ISOQUINOLIN-12H-ONE InChIKey VDBNYAPERZTOOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISOQUINOLINE SMILE c1ccc2cnccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 -ISOQUINOLINE InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 -ISOQUINOLINE InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ISOSCOPARIN SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 -ISOSCOPARIN InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-18 -ISOSCOPARIN InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-18 -ISOTHIOCYANATES SMILE [*][NH+]=C=S CHNS 1 Marvin 26.1 7 2026-09-18 -ISOVALERATE SMILE CC(C)CC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 -ISOVALERATE InChI InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 -ISOVALERATE InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -ISOVALERYL-COA SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ISOVALERYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-18 -ISOVALERYL-COA InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-18 -ISOVITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -ISOVITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -ISOVITEXIN InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-18 -ISOVITEXIN-2-O-B-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -ISOVITEXIN-2-O-B-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -ISOVITEXIN-2-O-B-D-GLUCOSIDE InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-18 -ISOWILLARDIINE SMILE [NH3+][C@@H](CN1C([O-])=NC=CC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 -ISOWILLARDIINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-18 -ISOWILLARDIINE InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -ITACONATE SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -ITACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-18 -ITACONATE InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -ITACONIC-ANHYDRIDE SMILE C=C1CC(=O)OC1=O C5H4O3 0 Marvin 26.1 7 2026-09-18 -ITACONIC-ANHYDRIDE InChI InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 C5H4O3 0 Marvin 26.1 7 2026-09-18 -ITACONIC-ANHYDRIDE InChIKey OFNISBHGPNMTMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ITP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 -ITP InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-18 -ITP InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-18 -Ibuprofen SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-18 -Ibuprofen InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 C13H17O2 -1 Marvin 26.1 7 2026-09-18 -Ibuprofen InChIKey HEFNNWSXXWATRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Icos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PS 0 Marvin 26.1 7 2026-09-18 -Icosanoyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 -Icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PS 0 Marvin 26.1 7 2026-09-18 -Idopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Idopyranose InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-18 -Iduronate SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Iduronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Iduronate InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-18 -Imidazolidines SMILE C1C[NH2+]CN1 C3H9N2 1 Marvin 26.1 7 2026-09-18 -Imidazolidines InChI InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1 C3H9N2 1 Marvin 26.1 7 2026-09-18 -Imidazolidines InChIKey WRYCSMQKUKOKBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -Imides SMILE [*]N(C([*])=O)C([*])=O C2NO2 0 Marvin 26.1 7 2026-09-18 -Imines SMILE [*][NH+]=C([*])[*] CHN 1 Marvin 26.1 7 2026-09-18 -Inactive-2-Hydroxyglutaryl-CoA-Dehydrata SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Inactive-R-2-Hydroxyacyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Inactive-R-2OH-Isocaproyl-CoA-Dehydratas SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Inactive-R-Phenyllactoyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-Phenyllactoyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-R-Phenyllactoyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Inactive-lactyl-Coa-dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-lactyl-Coa-dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; Fe4S4 2 Marvin 26.1 7 2026-09-18 -Inactive-lactyl-Coa-dehydratases InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Initiation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -Inositol-Phosphates SMILE OC1C(O)C(O)C(OP([O-])([O-])=O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Inositol-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Inositol-Phosphates InChIKey INAPMGSXUVUWAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Inositol-PhosphoManIno-PhosphoCera SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2 -2 Marvin 26.1 7 2026-09-18 -Inositol-Phosphoceramides SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C10H17NO11P -1 Marvin 26.1 7 2026-09-18 -Inositolphosphoryl-Ceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO11P -1 Marvin 26.1 7 2026-09-18 -Inositols SMILE OC1C(O)C(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Inositols InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H C6H12O6 0 Marvin 26.1 7 2026-09-18 -Inositols InChIKey CDAISMWEOUEBRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Insulin-B-chains SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Insulysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Intermediate-1-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N5O13PS 0 Marvin 26.1 7 2026-09-18 -Intermediate-2-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H42N5O15PS 0 Marvin 26.1 7 2026-09-18 -Intermediate-3-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H43N5O16PS 0 Marvin 26.1 7 2026-09-18 -Intermediate-4-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)[C@H](O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H45N5O16PS 0 Marvin 26.1 7 2026-09-18 -Intermediate-SibD SMILE CC\C=C1\C[C@H](N(C1)C(=O)c1cc(O)c(C)c(O)c1N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N5O12PS 0 Marvin 26.1 7 2026-09-18 -Intracellular-Sulfur SMILE S S 0 Marvin 26.1 7 2026-09-18 -Intracellular-Sulfur InChI InChI=1S/H2S/h1H2 S 0 Marvin 26.1 7 2026-09-18 -Intracellular-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Inulin SMILE OC[C@H]1O[C@@](CO[*])(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H81O41 0 Marvin 26.1 7 2026-09-18 -Iodides SMILE I[*] I 0 Marvin 26.1 7 2026-09-18 -Iron-Sulfur-Cluster-Scaffold-Proteins SMILE SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O C12H24N4O4S4 4 Marvin 26.1 7 2026-09-18 -Iso-Alpha-Bitter-Acids SMILE CC(C)=CCC1C(=O)C(C([*])=O)=C([O-])[C@@]1(O)C(=O)CC=C(C)C C17H20O5 -1 Marvin 26.1 7 2026-09-18 -Iso-dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-18 -Iso-dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Iso-dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Iso-fatty-acids SMILE CC(C)[*]C(O)=O C4H8O2 0 Marvin 26.1 7 2026-09-18 -Isocitrate SMILE OC(C(CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 -Isocitrate InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-18 -Isocitrate InChIKey ODBLHEXUDAPZAU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -Isocyanides SMILE [*][N+]#[C-] CN 0 Marvin 26.1 7 2026-09-18 -Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)C1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 -Isoflavans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1([*])c1c([*])c([*])c([*])c([*])c1[*] C15H2O 0 Marvin 26.1 7 2026-09-18 -Isoflavone-7-O-B-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C(=C([*])Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8 0 Marvin 26.1 7 2026-09-18 -Isoflavones SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1c([*])c([*])c([*])c([*])c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 -Isoflavonoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1c1cc([*])c([*])c([*])c1 C15H5O 0 Marvin 26.1 7 2026-09-18 -Isoglobo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Isoleucinyl-PCP-AprK SMILE CC[C@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PS 1 Marvin 26.1 7 2026-09-18 -Isomaltose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -Isomaltose InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -Isomaltose InChIKey DLRVVLDZNNYCBX-RTPHMHGBSA-N Marvin 26.1 7 2026-09-18 -Isoprenoid-GDGTs SMILE OC[C@@H]1CO[*]O[C@H](CO)CO[*]O1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Isoprenoid-Phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -Isoprenoid-diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 -Isoprenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 -Jadomycin-A SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-18 -Jadomycin-A InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-18 -Jadomycin-A InChIKey AVMSKCRHMKXYOO-ZSISJILLSA-N Marvin 26.1 7 2026-09-18 -Jadomycin-B SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-18 -Jadomycin-B InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29?/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-18 -Jadomycin-B InChIKey BSBSCJRAEMDCHC-LVOPHWFOSA-N Marvin 26.1 7 2026-09-18 -Jasmonates SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/C[*] C11H14O3 -1 Marvin 26.1 7 2026-09-18 -Jasmonic-Acids SMILE CC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-18 -Jasmonic-Acids InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3- C12H17O3 -1 Marvin 26.1 7 2026-09-18 -Jasmonic-Acids InChIKey ZNJFBWYDHIGLCU-ARJAWSKDSA-M Marvin 26.1 7 2026-09-18 -Jasmonoyl-ACCs SMILE CC\C=C/CC1C(CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-ACCs InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3- C16H21NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-ACCs InChIKey TVRBFBSVUYCAKT-ARJAWSKDSA-L Marvin 26.1 7 2026-09-18 -Jasmonoyl-Alanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Alanines InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11?,12?/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Alanines InChIKey GQOBLZKNJFFBSM-TUUNCMNISA-L Marvin 26.1 7 2026-09-18 -Jasmonoyl-Amino-Acid-Conjugates SMILE CC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO4 -1 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Glutamines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)CCC1=O C17H23N2O5 -3 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Glutamines InChI InChI=1S/C17H26N2O5/c1-2-3-4-5-12-11(6-8-14(12)20)10-16(22)19-13(17(23)24)7-9-15(18)21/h3-4,11-13H,2,5-10H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/p-3/b4-3-/t11?,12?,13-/m0/s1 C17H23N2O5 -3 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Glutamines InChIKey NQOXCBDTLUTPNO-OTFPUDJKSA-K Marvin 26.1 7 2026-09-18 -Jasmonoyl-Isoleucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Isoleucines InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13?,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Isoleucines InChIKey IBZYPBGPOGJMBF-PHZNYZCBSA-L Marvin 26.1 7 2026-09-18 -Jasmonoyl-Leucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Leucines InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13?,14?,15-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Leucines InChIKey BDUIIOHQSYPXRT-GJKCTVFGSA-L Marvin 26.1 7 2026-09-18 -Jasmonoyl-Phenylalanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Phenylalanines InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16?,17?,18-/m0/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Phenylalanines InChIKey BYYWRCJZFSTRMQ-YYYBFOMSSA-L Marvin 26.1 7 2026-09-18 -Jasmonoyl-Valines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Valines InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12?,13?,16-/m0/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-18 -Jasmonoyl-Valines InChIKey LZPFFKBGBPBJAW-KHXRIMTESA-L Marvin 26.1 7 2026-09-18 -K+ SMILE [K+] K 1 Marvin 26.1 7 2026-09-18 -K+ InChI InChI=1S/K/q+1 K 1 Marvin 26.1 7 2026-09-18 -K+ InChIKey NPYPAHLBTDXSSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -K-BUTYRYL-COA SMILE CCC(=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -K-BUTYRYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -K-BUTYRYL-COA InChIKey ULJYRTGJFFJSEO-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -K-HEXANOYL-COA SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -K-HEXANOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-18 -K-HEXANOYL-COA InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-18 -KCL SMILE [Cl-].[K+] ClK 0 Marvin 26.1 7 2026-09-18 -KCL InChI InChI=1S/ClH.K/h1H;/q;+1/p-1 ClK 0 Marvin 26.1 7 2026-09-18 -KCL InChIKey WCUXLLCKKVVCTQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -KDO SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-18 -KDO InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-18 -KDO InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-18 -KDO-8P SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-18 -KDO-8P InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-18 -KDO-8P InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-18 -KDO-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -KDO-LIPID-IVA InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-18 -KDO-LIPID-IVA InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-18 -KDO2-LAUROYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LAUROYL-LIPID-IVA InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LAUROYL-LIPID-IVA InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-18 -KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-A InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-A InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA-COLD SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA-COLD InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-LIPID-IVA-COLD InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-18 -KDO2-PALMITOLEOYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-PALMITOLEOYL-LIPID-IVA InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-18 -KDO2-PALMITOLEOYL-LIPID-IVA InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-18 -KERATAN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H46N2O21 0 Marvin 26.1 7 2026-09-18 -KERATAN-6-SULFATE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[*] C28H42N2O33S4 -4 Marvin 26.1 7 2026-09-18 -KETOPYRUVATE SMILE [O-]C(=O)C(=O)C=O C3HO4 -1 Marvin 26.1 7 2026-09-18 -KETOPYRUVATE InChI InChI=1S/C3H2O4/c4-1-2(5)3(6)7/h1H,(H,6,7)/p-1 C3HO4 -1 Marvin 26.1 7 2026-09-18 -KETOPYRUVATE InChIKey JSCNFEFJALUGBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -KIEVITONE-CPD SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-18 -KIEVITONE-CPD InChI 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SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@@H](C[*])OC([*])=O)[C@@H](OC(=O)C[C@@H](C[*])OC([*])=O)[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C46H62N2O39P2 -6 Marvin 26.1 7 2026-09-18 -Kdo-2-6-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1OP([O-])([O-])=O)C([O-])=O C36H53N2O30P2 -5 Marvin 26.1 7 2026-09-18 -Keratan-Gal-6S SMILE O[C@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](O[*])[C@H](O)[C@H]1O[*] C6H9O9S -1 Marvin 26.1 7 2026-09-18 -Keratan-galactose SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[*])[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -Keratan-sulfate-NAcGlc SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6 0 Marvin 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26.1 7 2026-09-18 -L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-18 -L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -L-1-LECITHIN SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-18 -L-1-LECITHIN InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-18 -L-1-LECITHIN InChIKey NRJAVPSFFCBXDT-HUESYALOSA-N Marvin 26.1 7 2026-09-18 -L-1-LYSOPHOSPHATIDATE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-18 -L-1-LYSOPHOSPHATIDATE InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-18 -L-1-LYSOPHOSPHATIDATE InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-18 -L-1-PHOSPHATIDYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8P 0 Marvin 26.1 7 2026-09-18 -L-1-PHOSPHATIDYL-GLYCEROL SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -L-1-PHOSPHATIDYL-GLYCEROL-P SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2 -3 Marvin 26.1 7 2026-09-18 -L-1-PHOSPHATIDYL-SERINE SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10P -1 Marvin 26.1 7 2026-09-18 -L-1-PHOSPHATIDYL-THREONINE SMILE C[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]([NH3+])C([O-])=O C9H13NO10P -1 Marvin 26.1 7 2026-09-18 -L-1-phosphatidyl-inositols SMILE 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SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -L-3-Oxoalanyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 -L-3-Oxoalanyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 -L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-18 -L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-18 -L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-18 -L-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 -L-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m0/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-18 -L-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-JTQLQIEISA-M Marvin 26.1 7 2026-09-18 -L-5-METHYLHYDANTOIN SMILE C[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -L-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1/t2-/m0/s1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -L-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -L-5-Monosubstituted-Hydantoins SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2 0 Marvin 26.1 7 2026-09-18 -L-ALA-D-GLU-MESOA2PM SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -L-ALA-D-GLU-MESOA2PM InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -L-ALA-D-GLU-MESOA2PM InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU-DAP SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU-DAP InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-18 -L-ALA-GAMMA-D-GLU-DAP InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-18 -L-ALLO-THREONINE SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -L-ALLO-THREONINE InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -L-ALLO-THREONINE InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-18 -L-ALPHA-ALANINE SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -L-ALPHA-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-18 -L-ALPHA-ALANINE InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -L-ALPHA-AMINO-EPSILON-KETO-PIMELATE SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-18 -L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -L-ARA4N-MODIFIED-KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 -L-ARA4N-MODIFIED-KDO2-LIPID-A InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114+,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-18 -L-ARA4N-MODIFIED-KDO2-LIPID-A InChIKey LXMYMRJTVHRJDS-ONGUXPFGSA-H Marvin 26.1 7 2026-09-18 -L-ARABINO-1-5-LACTONE SMILE O[C@H]1COC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 -L-ARABINO-1-5-LACTONE InChI InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 -L-ARABINO-1-5-LACTONE InChIKey XXBSUZSONOQQGK-YVZJFKFKSA-N Marvin 26.1 7 2026-09-18 -L-ARABINOSE SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-ARABINOSE InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-18 -L-ARABITOL SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -L-ARABITOL InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-18 -L-ARABITOL InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -L-ARGININE-P SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -L-ARGININE-P InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-18 -L-ARGININE-P InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -L-ARGININO-SUCCINATE SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -L-ARGININO-SUCCINATE InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-18 -L-ARGININO-SUCCINATE InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-18 -L-ASCORBATE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)C1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-18 -L-ASCORBATE-6-PHOSPHATE InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5?/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-18 -L-ASCORBATE-6-PHOSPHATE InChIKey KIENGQUGHPTFGC-SZSCBOSDSA-K Marvin 26.1 7 2026-09-18 -L-ASPARTATE SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -L-ASPARTATE InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-18 -L-ASPARTATE InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -L-ASPARTATE-SEMIALDEHYDE SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-18 -L-ASPARTATE-SEMIALDEHYDE InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-18 -L-ASPARTATE-SEMIALDEHYDE InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -L-AZASERINE SMILE [NH3+][C@@H](COC(=O)C=[N+]=N)C([O-])=O C5H8N3O4 1 Marvin 26.1 7 2026-09-18 -L-AZASERINE InChI InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2/p+1/t3-/m0/s1 C5H8N3O4 1 Marvin 26.1 7 2026-09-18 -L-AZASERINE InChIKey LMTILILZEHPNAP-VKHMYHEASA-O Marvin 26.1 7 2026-09-18 -L-Alanyl-AmbB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-Alanyl-PhsB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-Alanyl-SulM SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-Aldoses SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2 0 Marvin 26.1 7 2026-09-18 -L-Aminoacyl-L-Amino-Acids SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -L-Arabinans SMILE O[C@@H]1[C@@H](O)[C@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1C[*] C20H32O16 0 Marvin 26.1 7 2026-09-18 -L-BETA-ASPARTYL-P SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -L-BETA-ASPARTYL-P InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-18 -L-BETA-ASPARTYL-P InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -L-CANALINE SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-18 -L-CANALINE InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-18 -L-CANALINE InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -L-CARNITINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -L-CARNITINYL-COA InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-18 -L-CARNITINYL-COA InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-18 -L-CITRULLINE SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-18 -L-CITRULLINE InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-18 -L-CITRULLINE InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -L-CYSTATHIONINE SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -L-CYSTATHIONINE InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-18 -L-CYSTATHIONINE InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -L-CYSTEATE SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -L-CYSTEATE InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-18 -L-CYSTEATE InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-18 -L-CYSTEINE_SULFINATE SMILE NC(C[S-](=O)=[OH+])C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-18 -L-CYSTEINE_SULFINATE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,7H,1,4H2,(H,5,6)/p-1 C3H6NO4S -1 Marvin 26.1 7 2026-09-18 -L-CYSTEINE_SULFINATE InChIKey XGBFAAAIHIWOPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -L-CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -L-CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-18 -L-CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-18 -L-Colitose SMILE C[C@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-18 -L-Colitose InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-18 -L-Colitose InChIKey GNTQICZXQYZQNE-ZLUOBGJFSA-N Marvin 26.1 7 2026-09-18 -L-Cysteine-Desulfurase-S-sulfinato-Cys SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3S2 0 Marvin 26.1 7 2026-09-18 -L-Cysteine-Desulfurase-persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -L-Cysteine-Desulfurases SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -L-DEHYDRO-ASCORBATE SMILE OCC(O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-18 -L-DEHYDRO-ASCORBATE InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 C6H6O6 0 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Galactose InChIKey GZCGUPFRVQAUEE-DPYQTVNSSA-N Marvin 26.1 7 2026-09-18 -L-Glutaminyl-Peptides SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2 1 Marvin 26.1 7 2026-09-18 -L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3S 0 Marvin 26.1 7 2026-09-18 -L-Glutamyl-Peptides SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 -L-Guluronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -L-Guluronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -L-Guluronate InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-18 -L-HISTIDINOL-P SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-18 -L-HISTIDINOL-P InChI 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7 2026-09-18 -L-Lyxofuranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Lyxofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Lyxofuranose InChIKey HMFHBZSHGGEWLO-AEQNFAKKSA-N Marvin 26.1 7 2026-09-18 -L-Lyxose SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Lyxose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Lyxose InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-18 -L-Mannopyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Mannopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Mannopyranose InChIKey WQZGKKKJIJFFOK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 -L-Methionine-sulfoxides SMILE CS(=O)CC[C@H]([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-18 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Psicose InChIKey BJHIKXHVCXFQLS-ZXEDONINSA-N Marvin 26.1 7 2026-09-18 -L-RHAMNOFURANOSE SMILE C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-RHAMNOFURANOSE InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-RHAMNOFURANOSE InChIKey AFNUZVCFKQUDBJ-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 -L-RHAMNONATE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-18 -L-RHAMNONATE InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-18 -L-RHAMNONATE InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-18 -L-RHAMNONO-14-LACTONE SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-18 -L-RHAMNONO-14-LACTONE InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-18 -L-RHAMNONO-14-LACTONE InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-18 -L-RIBULOSE SMILE OC[C@H](O)[C@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-RIBULOSE InChIKey ZAQJHHRNXZUBTE-UCORVYFPSA-N Marvin 26.1 7 2026-09-18 -L-RIBULOSE-5-P SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -L-RIBULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -L-RIBULOSE-5-P InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-18 -L-Rhamnose-rhamnogalacturonan SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -L-Ribofuranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribofuranose InChIKey HMFHBZSHGGEWLO-OWMBCFKOSA-N Marvin 26.1 7 2026-09-18 -L-Ribopyranose SMILE O[C@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribopyranose InChIKey SRBFZHDQGSBBOR-OWMBCFKOSA-N Marvin 26.1 7 2026-09-18 -L-Ribose SMILE OC[C@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribose InChIKey PYMYPHUHKUWMLA-MROZADKFSA-N Marvin 26.1 7 2026-09-18 -L-Ribulofuranose SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Ribulofuranose InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-18 -L-SELENOCYSTEINE SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -L-SELENOCYSTEINE InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-18 -L-SELENOCYSTEINE InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -L-SEP-tRNACys SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4 -4 Marvin 26.1 7 2026-09-18 -L-SORBOSONE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-18 -L-SORBOSONE InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-18 -L-SORBOSONE InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-18 -L-Seryl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 -L-TAGATOSE-6-PHOSPHATE SMILE OC[C@]1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -L-TAGATOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -L-TAGATOSE-6-PHOSPHATE InChIKey BGWGXPAPYGQALX-KCDKBNATSA-L Marvin 26.1 7 2026-09-18 -L-THREO-3-METHYL-ASPARTATE SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -L-THREO-3-METHYL-ASPARTATE InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -L-THREO-3-METHYL-ASPARTATE InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-18 -L-THREONATE SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-18 -L-THREONATE InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-18 -L-THREONATE InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-18 -L-THREONINE-O-3-PHOSPHATE SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -L-THREONINE-O-3-PHOSPHATE InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -L-THREONINE-O-3-PHOSPHATE InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-18 -L-THYROXINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -L-THYROXINE InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -L-THYROXINE InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER-4-SULFATE SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER-4-SULFATE InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-18 -L-TYROSINE-METHYL-ESTER-4-SULFATE InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -L-Tagatose SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-Tagatose InChIKey BJHIKXHVCXFQLS-LFRDXLMFSA-N Marvin 26.1 7 2026-09-18 -L-Threonyl-Threonyl-Carrier-Proteins SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 -L-Val-Valyl-Carrier-Proteins SMILE CC(C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-XYLONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-18 -L-XYLONATE InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-18 -L-XYLONATE InChIKey QXKAIJAYHKCRRA-NUNKFHFFSA-M Marvin 26.1 7 2026-09-18 -L-XYLONO-14-LACTONE SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-18 -L-XYLONO-14-LACTONE InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-18 -L-XYLONO-14-LACTONE InChIKey CUOKHACJLGPRHD-NUNKFHFFSA-N Marvin 26.1 7 2026-09-18 -L-XYLOSE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-XYLOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-XYLOSE InChIKey PYMYPHUHKUWMLA-WISUUJSJSA-N Marvin 26.1 7 2026-09-18 -L-XYLULOSE SMILE OC[C@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-XYLULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-XYLULOSE InChIKey ZAQJHHRNXZUBTE-WVZVXSGGSA-N Marvin 26.1 7 2026-09-18 -L-XYLULOSE-5-P SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -L-XYLULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -L-XYLULOSE-5-P InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-18 -L-Xylulofuranose SMILE OCC1(O)OC[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Xylulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-Xylulofuranose InChIKey LQXVFWRQNMEDEE-PYHARJCCSA-N Marvin 26.1 7 2026-09-18 -L-alanyl-AMB-L-alanyl-AmbE SMILE CO\C=C\[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N6O12PS 1 Marvin 26.1 7 2026-09-18 -L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-alanyl-L-glutamyl-AmbE SMILE C[C@H](NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N5O12PS 0 Marvin 26.1 7 2026-09-18 -L-alanyl-L-glutamyl-L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N6O13PS 0 Marvin 26.1 7 2026-09-18 -L-alanyl-SfmA SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-alanyl-alanyl-carrier-protein SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PS 1 Marvin 26.1 7 2026-09-18 -L-allofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allofuranose InChIKey AVVWPBAENSWJCB-QRXFDPRISA-N Marvin 26.1 7 2026-09-18 -L-allopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allopyranose InChIKey WQZGKKKJIJFFOK-HOWGCPQDSA-N Marvin 26.1 7 2026-09-18 -L-allose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-allose InChIKey GZCGUPFRVQAUEE-MOJAZDJTSA-N Marvin 26.1 7 2026-09-18 -L-altrofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altrofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altrofuranose InChIKey AVVWPBAENSWJCB-DHVFOXMCSA-N Marvin 26.1 7 2026-09-18 -L-altropyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altropyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altropyranose InChIKey WQZGKKKJIJFFOK-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 -L-altrose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-altrose InChIKey GZCGUPFRVQAUEE-AZGQCCRYSA-N Marvin 26.1 7 2026-09-18 -L-arabinofuranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-arabinofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-arabinofuranose InChIKey HMFHBZSHGGEWLO-HWQSCIPKSA-N Marvin 26.1 7 2026-09-18 -L-arabinopyranose SMILE O[C@H]1COC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -L-arabinopyranose InChIKey SRBFZHDQGSBBOR-HWQSCIPKSA-N Marvin 26.1 7 2026-09-18 -L-arginyl-3-sulfino-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])=O)C([*])=O C9H19N5O4S 1 Marvin 26.1 7 2026-09-18 -L-arginyl-3-sulfo-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])(=O)=O)C([*])=O C9H19N5O5S 1 Marvin 26.1 7 2026-09-18 -L-arginyl-L-Glutamyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H21N5O4 1 Marvin 26.1 7 2026-09-18 -L-arginyl-L-aspartyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H19N5O4 1 Marvin 26.1 7 2026-09-18 -L-arginyl-arginyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] C20H40N7O9PS 2 Marvin 26.1 7 2026-09-18 -L-aspartyl-tRNAAsn SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3 -3 Marvin 26.1 7 2026-09-18 -L-cysteinyl-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -L-cysteinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PS2 1 Marvin 26.1 7 2026-09-18 -L-fucofuranose SMILE C[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-fucofuranose InChIKey AFNUZVCFKQUDBJ-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 -L-fucose-protein-serine SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6 1 Marvin 26.1 7 2026-09-18 -L-fucoses SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-fucoses InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-fucoses InChIKey PNNNRSAQSRJVSB-KCDKBNATSA-N Marvin 26.1 7 2026-09-18 -L-galactofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-galactofuranose InChIKey AVVWPBAENSWJCB-VSOAQEOCSA-N Marvin 26.1 7 2026-09-18 -L-glucofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucofuranose InChIKey AVVWPBAENSWJCB-HOWGCPQDSA-N Marvin 26.1 7 2026-09-18 -L-glucopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucopyranose InChIKey WQZGKKKJIJFFOK-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 -L-glucose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-glucose InChIKey GZCGUPFRVQAUEE-VANKVMQKSA-N Marvin 26.1 7 2026-09-18 -L-glutamyl-AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -L-glutamyl-glutamyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PS 0 Marvin 26.1 7 2026-09-18 -L-glutamyl-tRNAGln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3 -3 Marvin 26.1 7 2026-09-18 -L-gulofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-gulofuranose InChIKey AVVWPBAENSWJCB-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-18 -L-gulopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-gulopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-gulopyranose InChIKey WQZGKKKJIJFFOK-QRXFDPRISA-N Marvin 26.1 7 2026-09-18 -L-idofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idofuranose InChIKey AVVWPBAENSWJCB-CGDLOXFJSA-N Marvin 26.1 7 2026-09-18 -L-idopyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idopyranose InChIKey WQZGKKKJIJFFOK-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-18 -L-idopyranuronate SMILE OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -L-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -L-idopyranuronate InChIKey AEMOLEFTQBMNLQ-HNFCZKTMSA-M Marvin 26.1 7 2026-09-18 -L-idose SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-idose InChIKey GZCGUPFRVQAUEE-UNTFVMJOSA-N Marvin 26.1 7 2026-09-18 -L-leucyl-L-amino-acid-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -L-leucyl-L-arginyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2 2 Marvin 26.1 7 2026-09-18 -L-leucyl-L-lysyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2 2 Marvin 26.1 7 2026-09-18 -L-leucyl-protein SMILE CC(C)C[C@H]([NH3+])C([*])=O C6H13NO 1 Marvin 26.1 7 2026-09-18 -L-mannofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-mannofuranose InChIKey AVVWPBAENSWJCB-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-18 -L-mannose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-mannose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-mannose InChIKey GZCGUPFRVQAUEE-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 -L-methionyl--Membrane-Protein SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-alanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([*])=O C8H16N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4S 0 Marvin 26.1 7 2026-09-18 -L-methionyl-L-cysteinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CS)C([*])=O C8H16N2O2S2 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([*])=O C10H19N3O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C10H17N2O4S 0 Marvin 26.1 7 2026-09-18 -L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-leucyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([*])=O C11H22N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-lysyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C11H24N3O2S 2 Marvin 26.1 7 2026-09-18 -L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([*])=O C14H20N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-seryl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C([*])=O C8H16N2O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-threonyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([*])=O C9H18N2O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C16H21N3O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C14H20N2O3S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-L-valyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C([*])=O C10H20N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-glycyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)NCC([*])=O C7H14N2O2S 1 Marvin 26.1 7 2026-09-18 -L-methionyl-tRNAfmet SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3S -2 Marvin 26.1 7 2026-09-18 -L-phenylalanyl-L-amino-acid-Protein SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 -L-phenylalanyl-L-arginyl-Protein SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N5O2 2 Marvin 26.1 7 2026-09-18 -L-phenylalanyl-L-lysyl-Protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N3O2 2 Marvin 26.1 7 2026-09-18 -L-psicofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-psicofuranose InChIKey RFSUNEUAIZKAJO-NNXAEHONSA-N Marvin 26.1 7 2026-09-18 -L-psicopyranose SMILE OCC1(O)OC[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-psicopyranose InChIKey LKDRXBCSQODPBY-NNXAEHONSA-N Marvin 26.1 7 2026-09-18 -L-rhamnopyranose SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-rhamnopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-rhamnopyranose InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-18 -L-rhamnose SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-rhamnose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -L-rhamnose InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-18 -L-seryl-SEC-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3 -2 Marvin 26.1 7 2026-09-18 -L-sorbofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -L-sorbofuranose InChIKey RFSUNEUAIZKAJO-AMVSKUEXSA-N Marvin 26.1 7 2026-09-18 -L-sorbofuranse-1-phosphate SMILE OC[C@@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -L-sorbofuranse-1-phosphate InChI 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InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-18 -LACTOSE-6P InChIKey ITPHOIFCAFNCLL-XLOQQCSPSA-L Marvin 26.1 7 2026-09-18 -LACTOYL-COA SMILE C[C@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -LACTOYL-COA InChIKey VIWKEBOLLIEAIL-IBNUZSNCSA-I Marvin 26.1 7 2026-09-18 -LANOSTEROL SMILE 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InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-18 -LEUCOPELARGONIDIN-CMPD InChIKey FSVMLWOLZHGCQX-SOUVJXGZSA-N Marvin 26.1 7 2026-09-18 -LEUKOTRIENE-C4 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 -LEUKOTRIENE-C4 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-18 -LEUKOTRIENE-C4 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-18 -LEUPEPTIN SMILE CC(C)C[C@H](NC(CCCNC(N)=[NH2+])C=O)C(=O)N=C(O)[C@H](CC(C)C)N=C(C)[O-] C20H38N6O4 0 Marvin 26.1 7 2026-09-18 -LEUPEPTIN InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1 C20H38N6O4 0 Marvin 26.1 7 2026-09-18 -LEUPEPTIN InChIKey JEQVYCMCKPVWJE-BSOSBYQFSA-N Marvin 26.1 7 2026-09-18 -LI+ SMILE [Li+] Li 1 Marvin 26.1 7 2026-09-18 -LI+ InChI InChI=1S/Li/q+1 Li 1 Marvin 26.1 7 2026-09-18 -LI+ InChIKey HBBGRARXTFLTSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -LICODIONE SMILE Oc1ccc(cc1)C(\[O-])=C\C(=O)c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-18 -LICODIONE InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-19H/p-1/b13-8- C15H11O5 -1 Marvin 26.1 7 2026-09-18 -LICODIONE InChIKey XCILFXNAMITKHJ-JYRVWZFOSA-M Marvin 26.1 7 2026-09-18 -LICODIONE-II SMILE Oc1ccc(cc1)C(=O)\C=C(/[O-])c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-18 -LICODIONE-II InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-17,19-20H/p-1/b15-8- C15H11O5 -1 Marvin 26.1 7 2026-09-18 -LICODIONE-II InChIKey MMRJCULGGQKAPM-NVNXTCNLSA-M Marvin 26.1 7 2026-09-18 -LIMONIN SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-18 -LIMONIN InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-18 -LIMONIN InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-18 -LIMONOATE SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-18 -LIMONOATE InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-18 -LIMONOATE InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-18 -LINAMARIN SMILE CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C10H17NO6 0 Marvin 26.1 7 2026-09-18 -LINAMARIN InChI InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 C10H17NO6 0 Marvin 26.1 7 2026-09-18 -LINAMARIN InChIKey QLTCHMYAEJEXBT-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-18 -LINOLEIC_ACID SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-18 -LINOLEIC_ACID InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-18 -LINOLEIC_ACID InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-M Marvin 26.1 7 2026-09-18 -LINOLENIC_ACID SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-18 -LINOLENIC_ACID InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-18 -LINOLENIC_ACID InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-18 -LINOLENOYL-COA SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-18 -LINOLENOYL-COA InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-18 -LIOTHYRONINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 -LIOTHYRONINE InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-18 -LIOTHYRONINE InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N Marvin 26.1 7 2026-09-18 -LIPID-IV-A SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 -LIPID-IV-A InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-18 -LIPID-IV-A InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-18 -LIPOAMIDE SMILE [O-]C(=N)CCCC[C@@H]1CCSS1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-18 -LIPOAMIDE InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/p-1/t7-/m1/s1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-18 -LIPOAMIDE InChIKey FCCDDURTIIUXBY-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -LIPOIC-ACID SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 -LIPOIC-ACID InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-18 -LIPOIC-ACID InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -LIPOL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OCCCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-18 -LIPOL-AMP InChI InChI=1S/C18H28N5O7PS2/c19-16-13-17(21-9-20-16)23(10-22-13)18-15(25)14(24)12(30-18)8-29-31(26,27)28-6-3-1-2-4-11-5-7-32-33-11/h9-12,14-15,18,24-25H,1-8H2,(H,26,27)(H2,19,20,21)/t11-,12-,14-,15-,18-/m1/s1 C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-18 -LIPOL-AMP InChIKey AQQBJOLQDSFFFH-AJKMGBEJSA-N Marvin 26.1 7 2026-09-18 -LIPOYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PS3 0 Marvin 26.1 7 2026-09-18 -LIPOYL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 -LIPOYL-AMP InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-18 -LIPOYL-AMP InChIKey QWEGOCJRZOKSOE-ADUAKINBSA-N Marvin 26.1 7 2026-09-18 -LL-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -LL-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -LL-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-18 -LNM-biosynthesis-intermediate-1 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cs1 C33H49N5O11PS2 1 Marvin 26.1 7 2026-09-18 -LNM-biosynthesis-intermediate-2 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H54N5O13PS2 0 Marvin 26.1 7 2026-09-18 -LNM-biosynthesis-intermediate-3 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CC\C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H52N5O12PS2 0 Marvin 26.1 7 2026-09-18 -LNM-biosynthesis-intermediate-4 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SSC[C@H]([NH3+])C([O-])=O)[C@@H](C)C([O-])=O)cs1 C39H59N6O14PS4 0 Marvin 26.1 7 2026-09-18 -LNM-biosynthesis-intermediate-5 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SS)[C@@H](C)C([O-])=O)cs1 C36H54N5O12PS4 0 Marvin 26.1 7 2026-09-18 -LOGANATE SMILE C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O10 -1 Marvin 26.1 7 2026-09-18 -LOGANATE InChI InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O10 -1 Marvin 26.1 7 2026-09-18 -LOGANATE InChIKey JNNGEAWILNVFFD-CDJYTOATSA-M Marvin 26.1 7 2026-09-18 -LOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C17H26O10 0 Marvin 26.1 7 2026-09-18 -LOGANIN InChI InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O10 0 Marvin 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SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Larch-AG SMILE OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO[C@@H]9O[C@H](CO)[C@H](O[C@@H]%10O[C@@H](CO)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H](OC5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O C64H106O54 0 Marvin 26.1 7 2026-09-18 -Levan SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO[*])[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 -Levanns SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@@](CO)(O[*])[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O C18H31O16 0 Marvin 26.1 7 2026-09-18 -Lewis-a-epitope SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -Lignin-Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O[*])[C@H]4O)[C@H](OC([O-])=O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@@H]2OC([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C35H43O35 -4 Marvin 26.1 7 2026-09-18 -Lignins SMILE COc1cc(cc2C(CO)C(Oc12)c1ccc(OC(CO)C(O)c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2O)C(=O)C(CO)Oc2ccc(cc2OC)C(O)C(CO)Oc2c(OC)cc(cc2Oc2ccc(cc2OC)C2OCC3C2COC3c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2OC(CO)C=O)C(O)C(CO)O[*])C(O)C(CO)c2ccc(O)c(OC)c2)c(OC)c1)C(Oc1c(OC)cc(cc1OC)C(O)C(CO)Oc1ccc(cc1OC)C(O)C(CO)c1cc(O)c(OC)cc1C(Oc1ccc(cc1OC)C(O)C(CO)O[*])C(CO)O[*])C(CO)Oc1ccc(cc1)C(O)C(CO)Oc1ccc(CCCO)cc1OC C160H181O61 0 Marvin 26.1 7 2026-09-18 -Lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PS 0 Marvin 26.1 7 2026-09-18 -Lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PS 0 Marvin 26.1 7 2026-09-18 -Limonene-1-2-diols SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-18 -Limonene-1-2-diols InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-18 -Limonene-1-2-diols InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Limonene-1-2-epoxides SMILE CC(=C)C1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-18 -Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Limonenes SMILE CC(=C)C1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-18 -Limonenes InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 C10H16 0 Marvin 26.1 7 2026-09-18 -Limonenes InChIKey XMGQYMWWDOXHJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Linalools SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-18 -Linalools InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -Linalools InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Linear-Malto-Oligosaccharides SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21 0 Marvin 26.1 7 2026-09-18 -Linear-isomalto-malto-polysaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H51O26 0 Marvin 26.1 7 2026-09-18 -Linoleate-Acylceramides SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO5 0 Marvin 26.1 7 2026-09-18 -Linoleate-containing-TGs SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -Linoleoyl-groups SMILE CCCCC\C=C/C\C=C/CCCCCCCC([*])=O C18H31O 0 Marvin 26.1 7 2026-09-18 -Lipid-11-12-methyleneoctadecanoate SMILE CCCCCCC1CC1CCCCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 -Lipid-3E-hexadecenoate SMILE CCCCCCCCCCCC\C=C\CC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 -Lipid-8-2-hexylcyclopropyloctanoate SMILE CCCCCCC1CC1CCCCCCCC([*])=O C17H31O 0 Marvin 26.1 7 2026-09-18 -Lipid-A SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[*])[C@H](N[*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1O[*] C12H19N2O9 1 Marvin 26.1 7 2026-09-18 -Lipid-A-1-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -Lipid-A-1-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -Lipid-A-1-2-aminoethyl-PP InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 -Lipid-A-1-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 -Lipid-A-1-4prime-2-aminoethyl-PP InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-18 -Lipid-A-1-4prime-2-aminoethyl-PP InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-18 -Lipid-A-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -Lipid-A-4prime-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-18 -Lipid-A-4prime-2-aminoethyl-PP InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-18 -Lipid-A-Disaccharide SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C28H43N2O20P -2 Marvin 26.1 7 2026-09-18 -Lipid-A-containing-Glycolipids SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2 -2 Marvin 26.1 7 2026-09-18 -Lipid-Alcohols SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Lipid-I SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2 -3 Marvin 26.1 7 2026-09-18 -Lipid-IVA SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1OP([O-])([O-])=O C28H42N2O23P2 -4 Marvin 26.1 7 2026-09-18 -Lipid-X SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C14H22NO12P -2 Marvin 26.1 7 2026-09-18 -Lipid-dihydrosterculate SMILE CCCCCCCCC1CC1CCCCCCCC([*])=O C19H35O 0 Marvin 26.1 7 2026-09-18 -Lipid-hydroxy-fatty-acids SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Lipid-sterculate SMILE CCCCCCCCC1=C(CCCCCCCC([*])=O)C1 C19H33O 0 Marvin 26.1 7 2026-09-18 -Lipids SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Lipopolysaccharides SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[*])[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C162H281N2O89P4 -10 Marvin 26.1 7 2026-09-18 -Lipoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PS3 0 Marvin 26.1 7 2026-09-18 -Lipoyl-Protein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Lipoyl-Protein-N6-lipoyllysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C([*])=O C14H25N2O2S2 1 Marvin 26.1 7 2026-09-18 -Loaded-GdnH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1 C25H49N8O10PS 2 Marvin 26.1 7 2026-09-18 -Loaded-MCD-Chaperones SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=O)(O[*])S2)C(=O)N1 C19H22MoN8O16P2S2 -2 Marvin 26.1 7 2026-09-18 -Loaded-Mo-bis-MGD-Chaperones SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=O)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-18 -Long-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCCCCCCCCC[*])C([O-])=O C14H26O2 -1 Marvin 26.1 7 2026-09-18 -Long-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2 -1 Marvin 26.1 7 2026-09-18 -Long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCC[*] C29H51N3O10PS 0 Marvin 26.1 7 2026-09-18 -Long-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCC[*] C34H56N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCCCCCCCCC[*] C15H29O2 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCC=O C13H25O 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Alkanes SMILE CCCCCCCCCCCCC[*] C13H27 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCC[*])[C@H](O)[*] C16H31NO3 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2 -1 Marvin 26.1 7 2026-09-18 -Long-Chain-Polyphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO16P5 -5 Marvin 26.1 7 2026-09-18 -Long-Chain-Primary-Alcohols SMILE OCCCCCCCCCCCCC[*] C13H27O 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC(=O)CCCCCCCCCCCC[*])C1CCC2[*] C32H54O2 0 Marvin 26.1 7 2026-09-18 -Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C34H54N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Long-Chain-acyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 -Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCC[*] C34H54N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Long-chain-alcohols SMILE OCCCCCCCCCCCCC[*] C13H27O 0 Marvin 26.1 7 2026-09-18 -Long-chain-cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCC[*] C40H69O2 0 Marvin 26.1 7 2026-09-18 -Long-chain-fatty-acyl-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C23H37N5O8P 0 Marvin 26.1 7 2026-09-18 -LovF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Lovastatin-nonaketide-synthase SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -Lower-case-i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21 0 Marvin 26.1 7 2026-09-18 -LuxE-long-chain-fatty-acyl-L-cysteine SMILE [*]CCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C16H29NO2S 1 Marvin 26.1 7 2026-09-18 -LysW-Alpha-Aminoadipate SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7 -2 Marvin 26.1 7 2026-09-18 -LysW-Alpha-Aminoadipate-Phosphate SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10P -3 Marvin 26.1 7 2026-09-18 -LysW-Alpha-Aminoadipate-Semialdehyde SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6 -1 Marvin 26.1 7 2026-09-18 -LysW-C-Terminal-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -LysW-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7 -2 Marvin 26.1 7 2026-09-18 -LysW-L-glutamate-5-phosphate SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10P -3 Marvin 26.1 7 2026-09-18 -LysW-L-glutamate-5-semialdehyde SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6 -1 Marvin 26.1 7 2026-09-18 -LysW-L-lysine SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5 0 Marvin 26.1 7 2026-09-18 -LysW-L-ornithine SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5 0 Marvin 26.1 7 2026-09-18 -Lysidine-tRNA-Ile2 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C15H24N5O12P2 -1 Marvin 26.1 7 2026-09-18 -Lysine-or-DAP SMILE [NH3+][C@@H]([*])CCC[C@H]([NH3+])C([O-])=O C6H14N2O2 1 Marvin 26.1 7 2026-09-18 -Lyso-Form-Lipoprotein-Cysteine SMILE O[C@@H](COC([*])=O)CSC[C@H](NC([*])=O)C([*])=O C8H10NO5S 0 Marvin 26.1 7 2026-09-18 -Lyso-Glycine-Lipids SMILE O[C@H](C[*])CC(=O)NCC([O-])=O C6H9NO4 -1 Marvin 26.1 7 2026-09-18 -Lyso-Glycosphingolipids SMILE [NH3+][C@@H](CO[*])[C@H](O)[*] C3H8NO2 1 Marvin 26.1 7 2026-09-18 -Lysophospholipids SMILE OC(COC([*])=O)COP([O-])(=O)O[*] C4H6O7P -1 Marvin 26.1 7 2026-09-18 -Lysosomal-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4 0 Marvin 26.1 7 2026-09-18 -Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCC[NH3+] C20H40N5O9PS 2 Marvin 26.1 7 2026-09-18 -Lysyl-PYL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3 -1 Marvin 26.1 7 2026-09-18 -M-TOPOLIN SMILE Oc1cccc(CNC2=C3NCN=C3[N-]C=N2)c1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 -M-TOPOLIN InChI InChI=1S/C12H12N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-18 -M-TOPOLIN InChIKey KTNVGFHJYZNGNC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -MACROCIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-18 -MACROCIN InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-18 -MACROCIN InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-18 -MAL SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -MAL InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -MAL InChIKey BJEPYKJPYRNKOW-REOHCLBHSA-L Marvin 26.1 7 2026-09-18 -MALEAMATE SMILE [O-]C(=N)\C=C/C([O-])=O C4H3NO3 -2 Marvin 26.1 7 2026-09-18 -MALEAMATE InChI InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-2/b2-1- C4H3NO3 -2 Marvin 26.1 7 2026-09-18 -MALEAMATE InChIKey FSQQTNAZHBEJLS-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -MALEATE SMILE [O-]C(=O)\C=C/C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-18 -MALEATE InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1- C4H2O4 -2 Marvin 26.1 7 2026-09-18 -MALEATE InChIKey VZCYOOQTPOCHFL-UPHRSURJSA-L Marvin 26.1 7 2026-09-18 -MALEIMIDE SMILE [O-]C1=NC(=O)C=C1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 -MALEIMIDE InChI InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)/p-1 C4H2NO2 -1 Marvin 26.1 7 2026-09-18 -MALEIMIDE InChIKey PEEHTFAAVSWFBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -MALONATE SMILE [O-]C(=O)CC([O-])=O C3H2O4 -2 Marvin 26.1 7 2026-09-18 -MALONATE InChI InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2 C3H2O4 -2 Marvin 26.1 7 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H]1O C29H48N2O22 1 Marvin 26.1 7 2026-09-18 -MAP-Kinase-L-Phosphothreonine SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 -MAP-Kinase-L-Phosphotyrosine SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5P -1 Marvin 26.1 7 2026-09-18 -MAP-Kinase-L-Tyr SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 -MAPKK-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 -MAPKK-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 -MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -MC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCC(=O)OCCCCCC[*] 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2026-09-18 -MELANIN InChI InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C18H10N2O4 0 Marvin 26.1 7 2026-09-18 -MELANIN InChIKey XUMBMVFBXHLACL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -MELIBIOSE SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-18 -MELIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-18 -MELIBIOSE InChIKey DLRVVLDZNNYCBX-ABXHMFFYSA-N Marvin 26.1 7 2026-09-18 -MELILOTATE SMILE Oc1ccccc1CCC([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-18 -MELILOTATE InChI InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -MELILOTATE InChIKey CJBDUOMQLFKVQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -MENADIOL SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-18 -MENADIOL InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-18 -MENADIOL InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -MESACONATE SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-18 -MESACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-18 -MESACONATE InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-18 -MESO-ALPHADELTA-DIAMINOPIMELATE SMILE [NH3+][C@@H](CC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-18 -MESO-ALPHADELTA-DIAMINOPIMELATE InChI InChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+ C6H12N2O4 0 Marvin 26.1 7 2026-09-18 -MESO-ALPHADELTA-DIAMINOPIMELATE InChIKey KLNKMGPJWOMQTJ-ZXZARUISSA-N Marvin 26.1 7 2026-09-18 -MESO-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -MESO-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-18 -MESO-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-18 -MESO-TARTRATE SMILE O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-18 -MESO-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C4H4O6 -2 Marvin 26.1 7 2026-09-18 -MESO-TARTRATE InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-L Marvin 26.1 7 2026-09-18 -MET SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -MET InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -MET InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -MET-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -META-XYLENE SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-18 -META-XYLENE InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-18 -META-XYLENE InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -METHACRYLYL-COA SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -METHACRYLYL-COA InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -METHACRYLYL-COA InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-18 -METHANOFURAN SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -METHANOFURAN InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23-,24+,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-18 -METHANOFURAN InChIKey CKRUWFDORAQSRC-QYOOZWMWSA-G Marvin 26.1 7 2026-09-18 -METHENYLTETRAHYDROMETHANOPTERIN SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 -METHENYLTETRAHYDROMETHANOPTERIN InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-18 -METHENYLTETRAHYDROMETHANOPTERIN InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-18 -METHIONINE-SYNTHASE-METHYLCOBALAMIN SMILE C=12[N+]3=C(C(=C4[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]5[C@@H](CO)O[C@H](n6c7c(cc(c(C)c7)C)nc6)[C@@H]5O)[C@@H](CC(N)=O)[C@@H]5[C@@]6([N+]7=C(C(=C8[N+]([Co-3]37([n+]3c(C[C@H]([NH2+][*])C([*])=O)c[nH]c3)(C)N45)=C(C=1)[C@H]([C@]8(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]6(C)CC(N)=O)CCC(N)=O)C)C)[C@H](C2(C)C)CCC(N)=O C69H99CoN16O15P 1 Marvin 26.1 7 2026-09-18 -METHIONYL-PEPTIDE SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 -METHYL-ACETATE SMILE COC(C)=O C3H6O2 0 Marvin 26.1 7 2026-09-18 -METHYL-ACETATE InChI InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 C3H6O2 0 Marvin 26.1 7 2026-09-18 -METHYL-ACETATE InChIKey KXKVLQRXCPHEJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -METHYL-ACETYLPHOSPHONATE SMILE COP([O-])(=O)C(C)=O C3H6O4P -1 Marvin 26.1 7 2026-09-18 -METHYL-ACETYLPHOSPHONATE InChI InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)/p-1 C3H6O4P -1 Marvin 26.1 7 2026-09-18 -METHYL-ACETYLPHOSPHONATE InChIKey QECABVMKPMRCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -METHYL-BETA-D-GALACTOSIDE SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-18 -METHYL-BETA-D-GALACTOSIDE InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-18 -METHYL-BETA-D-GALACTOSIDE InChIKey HOVAGTYPODGVJG-VOQCIKJUSA-N Marvin 26.1 7 2026-09-18 -METHYL-EPOXYTRIDECADIENOATE SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC C17H28O3 0 Marvin 26.1 7 2026-09-18 -METHYL-EPOXYTRIDECADIENOATE InChI InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-18 -METHYL-EPOXYTRIDECADIENOATE InChIKey CPVQJXZBSGXTGJ-TZDLBHCHSA-N Marvin 26.1 7 2026-09-18 -METHYL-GLYOXAL SMILE CC(=O)C=O C3H4O2 0 Marvin 26.1 7 2026-09-18 -METHYL-GLYOXAL InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C3H4O2 0 Marvin 26.1 7 2026-09-18 -METHYL-GLYOXAL InChIKey AIJULSRZWUXGPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -METHYL-MALONYL-COA SMILE C[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -METHYL-MALONYL-COA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -METHYL-MALONYL-COA InChIKey MZFOKIKEPGUZEN-AGCMQPJKSA-H Marvin 26.1 7 2026-09-18 -METHYL-MTAC SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -METHYL-THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-18 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C219H339N60O72S -37 Marvin 26.1 7 2026-09-18 -MONOMER-124152 InChIKey RGFCRAHTPKNZJI-QMBUVTTKSA-A Marvin 26.1 7 2026-09-18 -MONOMER-20291 SMILE CC(C)C(NC(=O)CN1C(=O)\C(=C\c2ccc(O)cc2)N=C1C(CO)NC(=O)C(Cc1ccccc1)[NH2+][*])C([*])=O C28H32N5O6 1 Marvin 26.1 7 2026-09-18 -MONOMER-4565 SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PS 0 Marvin 26.1 7 2026-09-18 -MONOMER-4603 SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PS 0 Marvin 26.1 7 2026-09-18 -MONOMER0-4142 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -MONOMER0-4152 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -MONOMER0-4342 SMILE [*][NH2+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H10NO5S 1 Marvin 26.1 7 2026-09-18 -MONOMETHYL-ESTER-OF-TRANS-ACONITATE SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-18 -MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-18 -MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-18 -MORPHINE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -MORPHINE InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -MORPHINE InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-18 -MORPHINONE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-18 -MORPHINONE InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-18 -MORPHINONE InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-18 -MORPHOLINE SMILE C1COCC[NH2+]1 C4H10NO 1 Marvin 26.1 7 2026-09-18 -MORPHOLINE InChI InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-18 -MORPHOLINE InChIKey YNAVUWVOSKDBBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -MPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O C27H46O2 0 Marvin 26.1 7 2026-09-18 -MPBQ InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-18 -MPBQ InChIKey GTWCNYRFOZKWTL-UOFXASEASA-N Marvin 26.1 7 2026-09-18 -MPHPV SMILE COc1ccccc1OC(CO)C(=O)c1ccc(O)c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-18 -MPHPV InChI InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3 C17H18O6 0 Marvin 26.1 7 2026-09-18 -MPHPV InChIKey BUJCVBRLTBAYCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -MPT-Synthase-small-subunits SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -MRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 -MSL3 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -MTAC SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -MYCOTHIONE SMILE CC([O-])=N[C@@H](CSSC[C@H](N=C(C)[O-])C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-18 -MYCOTHIONE InChI InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/p-4/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1 C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-18 -MYCOTHIONE InChIKey YKSIHFDRGQQOCJ-LHHMOHDTSA-J Marvin 26.1 7 2026-09-18 -MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -MYO-INOSITOL InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-18 -MYO-INOSITOL InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N Marvin 26.1 7 2026-09-18 -MYO-INOSOSE SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-18 -MYO-INOSOSE InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-18 -MYO-INOSOSE InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-18 -MYRICETIN SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -MYRICETIN InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-18 -MYRICETIN InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Maackiain SMILE Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-18 -Maackiain InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 C16H12O5 0 Marvin 26.1 7 2026-09-18 -Maackiain InChIKey HUKSJTUUSUGIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Malonamoyl-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O C17H29N4O10PS 0 Marvin 26.1 7 2026-09-18 -Malonate-Decarboxylases-Acetyl-Form SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3S -1 Marvin 26.1 7 2026-09-18 -Malonate-Decarboxylases-Malonyl-Form SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C32H47N8O24P3S -2 Marvin 26.1 7 2026-09-18 -Malonyl-AprA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 -Malonyl-BryP-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 -Malonyl-BryU-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 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InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/p-2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1 C70H116N2O56 -2 Marvin 26.1 7 2026-09-18 -Mannosyl9-Nacetylglucosaminyl2 InChIKey DINOPBPYOCMGGD-VEDJBHDQSA-L Marvin 26.1 7 2026-09-18 -Mannosylinositol-phosphorylceramides SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16P -1 Marvin 26.1 7 2026-09-18 -Mannuronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Mannuronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Mannuronate InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-18 -Marinolic-Acids SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H40O8 -1 Marvin 26.1 7 2026-09-18 -Marinoloyl-Coa SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H72N7O23P3S -3 Marvin 26.1 7 2026-09-18 -MbtD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Me-CoM SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 -Me-CoM InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-18 -Me-CoM InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Medicagenate-Monoglucosides SMILE OC[C@@H]1OC(O[*])[C@@H](O)[C@H](O)[C@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Medicarpin SMILE COc1ccc2C3COc4cc(O)ccc4C3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-18 -Medicarpin InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3 C16H14O4 0 Marvin 26.1 7 2026-09-18 -Medicarpin InChIKey NSRJSISNDPOJOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Medium-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCC[*])C([O-])=O C7H12O2 -1 Marvin 26.1 7 2026-09-18 -Medium-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCC[*] C6H10O2 -1 Marvin 26.1 7 2026-09-18 -Medium-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC[*] C22H37N3O10PS 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC[*] C27H42N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PS 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Medium-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCC[*] C8H15O2 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Aldehydes SMILE [*]C=O CHO 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 -Medium-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Medium-chain-fatty-acids SMILE [O-]C(=O)CCCCC[*] C6H10O2 -1 Marvin 26.1 7 2026-09-18 -Membrane-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4 0 Marvin 26.1 7 2026-09-18 -Menaquinols SMILE C\C(C[*])=C/Cc1c(C)c(O)c2ccccc2c1O C16H17O2 0 Marvin 26.1 7 2026-09-18 -Menaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2ccccc2C1=O C16H15O2 0 Marvin 26.1 7 2026-09-18 -Menthones SMILE CC(C)C1CCC(C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-18 -Menthones InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -Menthones InChIKey NFLGAXVYCFJBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Mercapturates SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 -Meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PS 0 Marvin 26.1 7 2026-09-18 -Metarhodopsin-Rh1 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 -Metarhodopsins-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2 2 Marvin 26.1 7 2026-09-18 -Metarhodopsins-Rh1-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 -Methanofurans SMILE [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C24H31N4O8 0 Marvin 26.1 7 2026-09-18 -Methionine-synthase-cob-I-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15P 0 Marvin 26.1 7 2026-09-18 -Methionine-synthase-cob-II-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15P 1 Marvin 26.1 7 2026-09-18 -Methoxybenzenes SMILE COc1c([*])c([*])c([*])c([*])c1[*] C7H3O 0 Marvin 26.1 7 2026-09-18 -Methoxymalonyl-ACP SMILE CO[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H29N3O12PS -1 Marvin 26.1 7 2026-09-18 -Methyl-Cobalt-III-Corrinoid-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methyl-Coenzyme-M-Reductase-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Methyl-Coenzyme-M-Reductase-C5m-Arg SMILE C[C@@H](CC[C@H]([NH2+][*])C([*])=O)NC(N)=[NH2+] C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Methyl-Coenzyme-M-Reductase-Glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -Methyl-Coenzyme-M-Reductase-Thioglycines SMILE [*][NH2+]CC([*])=S C2H4NS 1 Marvin 26.1 7 2026-09-18 -Methyl-Farnesoates SMILE COC(=O)C=C(C)CCC=C(C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-18 -Methyl-Farnesoates InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3 C16H26O2 0 Marvin 26.1 7 2026-09-18 -Methyl-Farnesoates InChIKey NWKXNIPBVLQYAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Methyl-Jasmonates SMILE CC\C=C/CC1C(CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-18 -Methyl-Jasmonates InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- C13H20O3 0 Marvin 26.1 7 2026-09-18 -Methyl-Jasmonates InChIKey GEWDNTWNSAZUDX-PLNGDYQASA-N Marvin 26.1 7 2026-09-18 -Methyl-MtoC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methyl-esterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17 0 Marvin 26.1 7 2026-09-18 -Methyl-esters SMILE COC([*])=O C2H3O2 0 Marvin 26.1 7 2026-09-18 -Methyl-thioethers SMILE CS[*] CH3S 0 Marvin 26.1 7 2026-09-18 -Methylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].C[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*] C10H17AsN3O6S3 1 Marvin 26.1 7 2026-09-18 -Methylated-DNA SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Methylated-DNA-Bases SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Methylated-MtbC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MtgC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MtmC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MtpC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MtqC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MtsB-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-MttC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9 2 Marvin 26.1 7 2026-09-18 -Methylated-corrinoid-Fe-S-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]457C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C68H98CoN16O16P 2 Marvin 26.1 7 2026-09-18 -Methylated-methyl-acceptors SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Methylcyclopropyl-dihydro-thiazole-4-carboxyl-PCP SMILE C[C@H]1C[C@H]1C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H35N4O9PS2 0 Marvin 26.1 7 2026-09-18 -Methylesterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H]([C@H]([*])[C@H](O)[C@H]1O)C([O-])=O C19H24O17 -2 Marvin 26.1 7 2026-09-18 -Methylhexadecanoates SMILE CCCCCCCCCCCCCCCC(=O)OC C17H34O2 0 Marvin 26.1 7 2026-09-18 -Methylhexadecanoates InChI InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 C17H34O2 0 Marvin 26.1 7 2026-09-18 -Methylhexadecanoates InChIKey FLIACVVOZYBSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Methylketones SMILE CC(=O)C[*] C3H5O 0 Marvin 26.1 7 2026-09-18 -Methylmalonyl-CoA SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -Methylmalonyl-CoA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-18 -Methylmalonyl-CoA InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-18 -Methylphenols SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Metridin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -MftA-C-Terminal-GVY SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O C16H22N3O5 0 Marvin 26.1 7 2026-09-18 -MftA-GV-Decarboxylated-Y SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N\C=C\c1ccc(O)cc1 C15H21N3O3 1 Marvin 26.1 7 2026-09-18 -MftA-GV-Tyramine-Crosslink SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1NC(=O)C[NH2+][*] C15H21N3O3 1 Marvin 26.1 7 2026-09-18 -Minor-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COP([O-])(=O)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]7O)[C@H]6NC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C87H141N12O66P4 -6 Marvin 26.1 7 2026-09-18 -Mithramycin-Intermediate-I SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H44N3O17PS 0 Marvin 26.1 7 2026-09-18 -Mitochondrial-tRNA-PseudoUridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Mitochondrial-tRNA-Pseudouridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Mitochondrial-tRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Mitochondrial-tRNA-Uridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Mitogen-Activated-Protein-Kinase-L-Thr SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -Mixed-alpha-14-alpha-13-glucans SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]7CO)O[C@@H]6CO)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C48H81O41 0 Marvin 26.1 7 2026-09-18 -Mixed-alpha-14-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 -MmpE-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O14PS 0 Marvin 26.1 7 2026-09-18 -Mnm5Se2U-containing-tRNAs SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O11P2Se -1 Marvin 26.1 7 2026-09-18 -MnmA-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -MnmA-Sulfanyl-Cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Mo-bis-MGD-Chaperone-Cys-Persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Mo-bis-MGD-Chaperone-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Modified-Galacturonans SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C18H21O17 -3 Marvin 26.1 7 2026-09-18 -Mollu-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Mono-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O)[C@H](O)[C@H]1O C14H21O9 -1 Marvin 26.1 7 2026-09-18 -Monoamines SMILE [*]C[NH2+]C[*] C2H6N 1 Marvin 26.1 7 2026-09-18 -Monobranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O17PS 0 Marvin 26.1 7 2026-09-18 -Monocarboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Monocarboxylic-Acid-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -Monogalactosylceramide-Sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 26.1 7 2026-09-18 -Monoglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@@H]2CO[*]O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)CO[*]O2)[C@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-18 -Monoterpenol-Acetate-Esters SMILE CC(=O)O[*] C2H3O2 0 Marvin 26.1 7 2026-09-18 -Monoterpenol-phosphates SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -Monoterpenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 -MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -MtqC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9 1 Marvin 26.1 7 2026-09-18 -Mucin-type-glycans SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO[*])[C@H](O)[C@@H]1O[*] C11H16N2O7 1 Marvin 26.1 7 2026-09-18 -Muco-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Muconate SMILE [O-]C(=O)C=CC=CC([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-18 -Muconate InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2 C6H4O4 -2 Marvin 26.1 7 2026-09-18 -Muconate InChIKey TXXHDPDFNKHHGW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -MupA-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O14PS 0 Marvin 26.1 7 2026-09-18 -MupH-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H55N3O16PS -1 Marvin 26.1 7 2026-09-18 -MupJ-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H53N3O15PS -1 Marvin 26.1 7 2026-09-18 -MupK-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O13PS 0 Marvin 26.1 7 2026-09-18 -MupU-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O17PS 0 Marvin 26.1 7 2026-09-18 -MupW-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O15PS 0 Marvin 26.1 7 2026-09-18 -Muricholates SMILE C[C@H](CCC([*])=O)[C@H]1CC[C@H]2[C@@H]3C(O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 0 Marvin 26.1 7 2026-09-18 -MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Mycaminose SMILE C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)C=O)[NH+](C)C C8H18NO4 1 Marvin 26.1 7 2026-09-18 -Mycaminose InChI InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO4 1 Marvin 26.1 7 2026-09-18 -Mycaminose InChIKey IJUPCLYLISRDRA-ULAWRXDQSA-O Marvin 26.1 7 2026-09-18 -Mycinopyranose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-18 -Mycinopyranose InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-18 -Mycinopyranose InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-18 -Mycobacterial-Arabinogalactans SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C5H9O5 0 Marvin 26.1 7 2026-09-18 -Mycocerosic-Acids SMILE C[C@H](C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])C[C@@H](C)C([O-])=O C24H45O2 -1 Marvin 26.1 7 2026-09-18 -Mycocerosyl-CoA SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H80N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Mycocerosyl-adenylate SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C[C@H]([*])CCCCCCCCCCCCC[*] C34H58N5O8P 0 Marvin 26.1 7 2026-09-18 -Mycofactocin-C-Terminal-G SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Mycofactocinols SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(O)=C1O C19H26NO8 0 Marvin 26.1 7 2026-09-18 -Mycofactocinones SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(=O)C1=O C19H24NO8 0 Marvin 26.1 7 2026-09-18 -Mycoketide-Phosphates SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C30H60O4P -2 Marvin 26.1 7 2026-09-18 -Mycoketides SMILE C[C@H](CCCO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCC[*] C30H61O 0 Marvin 26.1 7 2026-09-18 -Mycolipanoic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C([O-])=O C26H50O2 -1 Marvin 26.1 7 2026-09-18 -Mycolipanoyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H82N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Mycolipanoyl-MSL3 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H75N3O9PS 0 Marvin 26.1 7 2026-09-18 -Mycolipenic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C([O-])=O C26H48O2 -1 Marvin 26.1 7 2026-09-18 -Mycolipenyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H80N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Mycoredoxin-Dithiol SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 -Mycoredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Mycoredoxin-disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2S2 1 Marvin 26.1 7 2026-09-18 -Mycothiol-mycoredoxin-mixed-disulfides SMILE CC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C20H34N3O13S2 1 Marvin 26.1 7 2026-09-18 -Myelin-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Myelin-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Myristoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PS 0 Marvin 26.1 7 2026-09-18 -Myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PS 0 Marvin 26.1 7 2026-09-18 -Myristoylated-Glycine-in-Proteins SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2 0 Marvin 26.1 7 2026-09-18 -Myxochelin SMILE Oc1cccc(C(=O)NCCCC[C@@H](C[*])NC(=O)c2cccc(O)c2O)c1O C20H23N2O6 0 Marvin 26.1 7 2026-09-18 -N-23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNC(=O)c1cccc(O)c1O C27H43N5O12PS 1 Marvin 26.1 7 2026-09-18 -N-23-DIHYDROXYBENZOYL-L-SERINE SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -N-23-DIHYDROXYBENZOYL-L-SERINE InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-18 -N-23-DIHYDROXYBENZOYL-L-SERINE InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -N-3-epoxysuccinamoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)[C@@H]1O[C@H]1C(N)=O C21H36N6O12PS 1 Marvin 26.1 7 2026-09-18 -N-34-DICHLOROPHENYLMALONATE SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -N-34-DICHLOROPHENYLMALONATE InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-18 -N-34-DICHLOROPHENYLMALONATE InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-18 -N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-18 -N-4-aminobutylidene-eIF5A-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3O 3 Marvin 26.1 7 2026-09-18 -N-4-aminobutylidene-enzyme-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3O 3 Marvin 26.1 7 2026-09-18 -N-5-PHOSPHORIBOSYL-ANTHRANILATE SMILE O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-5-PHOSPHORIBOSYL-ANTHRANILATE InChI InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-5-PHOSPHORIBOSYL-ANTHRANILATE InChIKey PMFMJXPRNJUYMB-GWOFURMSSA-K Marvin 26.1 7 2026-09-18 -N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-18 -N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-18 -N-6-AMINOHEXANOYL-6-AMINOHEXANOATE SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -N-6-AMINOHEXANOYL-6-AMINOHEXANOATE InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -N-6-AMINOHEXANOYL-6-AMINOHEXANOATE InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-6-ISOPENTYL-ADENOSINE-37-TRNA SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 -N-ACETOXY-4-AMINOBIPHENYL SMILE CC(=O)ONc1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 -N-ACETOXY-4-AMINOBIPHENYL InChI InChI=1S/C14H13NO2/c1-11(16)17-15-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,15H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 -N-ACETOXY-4-AMINOBIPHENYL InChIKey NRUZSSFWZUVQMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-ACETYL-5-METHOXY-TRYPTAMINE SMILE COc1ccc2[nH]cc(CCN=C(C)O)c2c1 C13H16N2O2 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-5-METHOXY-TRYPTAMINE InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) C13H16N2O2 0 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-N-ACETYL-D-MANNOSAMINE InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-D-MANNOSAMINE InChIKey OVRNDRQMDRJTHS-OZRXBMAMSA-M Marvin 26.1 7 2026-09-18 -N-ACETYL-D-MANNOSAMINE-6P SMILE CC([O-])=N[C@@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-ACETYL-D-MANNOSAMINE-6P InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-ACETYL-D-MANNOSAMINE-6P InChIKey BRGMHAYQAZFZDJ-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-18 -N-ACETYL-D-TRYPTOPHAN SMILE CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-D-TRYPTOPHAN InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-D-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-18 -N-ACETYL-ETCETERA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O C33H54N4O22 1 Marvin 26.1 7 2026-09-18 -N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-GLUTAMYL-P SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -N-ACETYL-GLUTAMYL-P InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-18 -N-ACETYL-GLUTAMYL-P InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -N-ACETYL-L-2-AMINO-6-OXO-PIMELATE SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -N-ACETYL-L-24-DIAMINOBUTANOATE SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-24-DIAMINOBUTANOATE InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-24-DIAMINOBUTANOATE InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -N-ACETYL-L-LYSINE SMILE CC([O-])=N[C@@H](CCCCC[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-LYSINE InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-2-4-6-10/h8H,2-6,10H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-L-LYSINE InChIKey UIQZVXSKIBLUPN-QMMMGPOBSA-M Marvin 26.1 7 2026-09-18 -N-ACETYL-NEURAMINATE-9P SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C11H16NO12P -4 Marvin 26.1 7 2026-09-18 -N-ACETYL-NEURAMINATE-9P InChI InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-4/t5-,6+,7+,8+,9+,11-/m0/s1 C11H16NO12P -4 Marvin 26.1 7 2026-09-18 -N-ACETYL-NEURAMINATE-9P InChIKey SQMNIXJSBCSNCI-PFQGKNLYSA-J Marvin 26.1 7 2026-09-18 -N-ACETYL-O-ACETYLNEURAMINATE SMILE CC(=O)OCC(O)C(O)C1OC(O)(CC(O)C1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -N-ACETYL-O-ACETYLNEURAMINATE InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -N-ACETYL-O-ACETYLNEURAMINATE InChIKey NYWZBRWKDRMPAS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -N-ACETYL-SEROTONIN SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-SEROTONIN InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -N-ACETYL-SEROTONIN InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHAN SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHAN InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHANAMIDE SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C13H14N3O2 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHANAMIDE InChI InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/p-1/t12-/m0/s1 C13H14N3O2 -1 Marvin 26.1 7 2026-09-18 -N-ACETYL-TRYPTOPHANAMIDE InChIKey HNGIZKAMDMBRKJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-18 -N-ACETYLANTHRANILATE SMILE CC([O-])=[NH+]c1ccccc1C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYLANTHRANILATE InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-18 -N-ACETYLANTHRANILATE InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-ACETYLARYLAMINE SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-18 -N-ACETYLARYLAMINE InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-18 -N-ACETYLARYLAMINE InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-ACETYLD-D-MANNOSAMINE-1P SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-ACETYLD-D-MANNOSAMINE-1P InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-ACETYLD-D-MANNOSAMINE-1P InChIKey FZLJPEPAYPUMMR-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-18 -N-ACETYLINDOXYL SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 -N-ACETYLINDOXYL InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-18 -N-ACETYLINDOXYL InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-ACETYLISATIN SMILE CC(=O)N1C(=O)C(=O)c2ccccc12 C10H7NO3 0 Marvin 26.1 7 2026-09-18 -N-ACETYLISATIN InChI InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 C10H7NO3 0 Marvin 26.1 7 2026-09-18 -N-ACETYLISATIN InChIKey LPGDEHBASRKTDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-ACETYLNEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -N-ACETYLNEURAMINATE InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11?/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -N-ACETYLNEURAMINATE InChIKey SQVRNKJHWKZAKO-LUWBGTNYSA-L Marvin 26.1 7 2026-09-18 -N-ACETYLNEURAMINATE-GLYCOSIDES SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -1 Marvin 26.1 7 2026-09-18 -N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39 -2 Marvin 26.1 7 2026-09-18 -N-ACETYLPHENYLETHYLAMINE SMILE CC(O)=NCCc1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-18 -N-ACETYLPHENYLETHYLAMINE InChI InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) C10H13NO 0 Marvin 26.1 7 2026-09-18 -N-ACETYLPHENYLETHYLAMINE InChIKey MODKMHXGCGKTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-ACYL-D-AMINO-ACID SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-ACYL-D-ASPARTATE SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5 -2 Marvin 26.1 7 2026-09-18 -N-ACYL-D-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([*])=O)C([O-])=O C6H6NO5 -2 Marvin 26.1 7 2026-09-18 -N-ACYL-L-AMINO-ACID SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-ALPHA-ACETYLORNITHINE SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ALPHA-ACETYLORNITHINE InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-18 -N-ALPHA-ACETYLORNITHINE InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-18 -N-Ac-DON-DON-Carrier-Proteins SMILE CC(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N6O11PS 1 Marvin 26.1 7 2026-09-18 -N-Ac-L-Met-L-Lys-Membrane-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-alanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C([*])=O C10H17N2O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5S -1 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C([*])=O C12H20N3O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C12H18N2O5S -1 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-leucyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C([*])=O C13H23N2O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-lysyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C([*])=O C13H25N3O3S 1 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C([*])=O C16H21N2O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-seryl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C([*])=O C10H17N2O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-threonyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C([*])=O C11H19N2O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C18H22N3O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C16H21N2O4S 0 Marvin 26.1 7 2026-09-18 -N-Ac-L-methionyl-L-valyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C([*])=O C12H21N2O3S 0 Marvin 26.1 7 2026-09-18 -N-Ac-N-terminal-L-valine SMILE CC(C)[C@H](NC(C)=O)C([*])=O C7H12NO2 0 Marvin 26.1 7 2026-09-18 -N-Acetoxy-Arylamines SMILE CC(=O)ONc1c([*])c([*])c([*])c([*])c1[*] C8H4NO2 0 Marvin 26.1 7 2026-09-18 -N-Acetyl-2-Arylethylamines SMILE CC(=O)NCC[*] C4H8NO 0 Marvin 26.1 7 2026-09-18 -N-Acetyl-Amino-Acids SMILE CC(=O)N[C@@H]([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acetyl-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -N-Acetyl-DL-Serine SMILE OCC(NC([O-])=O)C([O-])=O C4H5NO5 -2 Marvin 26.1 7 2026-09-18 -N-Acetyl-DL-Serine InChI InChI=1S/C4H7NO5/c6-1-2(3(7)8)5-4(9)10/h2,5-6H,1H2,(H,7,8)(H,9,10)/p-2 C4H5NO5 -2 Marvin 26.1 7 2026-09-18 -N-Acetyl-DL-Serine InChIKey CXTTUMKHXPLNLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -N-Acetyl-Lipoprotein SMILE CC(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C10H12NO6S 0 Marvin 26.1 7 2026-09-18 -N-Acetyl-alpha-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)C(CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -N-Acetyl-beta-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -N-Acetylarylalkylamines SMILE CC(=O)N[*] C2H4NO 0 Marvin 26.1 7 2026-09-18 -N-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acyl-1-lyso-PE SMILE OC[C@H](COP([O-])(=O)OCCNC([*])=O)OC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 -N-Acyl-2-lyso-PE SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8P -1 Marvin 26.1 7 2026-09-18 -N-Acyl-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acyl-Peptides SMILE [*][C@H](NC(=O)[C@H]([*])NC([*])=O)C([*])=O C5H4N2O3 0 Marvin 26.1 7 2026-09-18 -N-Acylated-Aliphatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acylated-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acylated-Aromatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-Acylated-N-Hydroxy-Lysine SMILE [NH3+][C@@H](CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*])C([O-])=O C19H35N2O4 0 Marvin 26.1 7 2026-09-18 -N-Acylethanolamines SMILE OCCNC([*])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -N-Acylphosphatidylethanolamines SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9P -1 Marvin 26.1 7 2026-09-18 -N-Acylsphingosine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 -N-Acyltaurines SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4S -1 Marvin 26.1 7 2026-09-18 -N-Alkylglycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -N-Alpha-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3 -1 Marvin 26.1 7 2026-09-18 -N-Alpha-Acetylated-N-terminal-Amino-Acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2 0 Marvin 26.1 7 2026-09-18 -N-Alpha-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -N-Ara-Ethanolamine-Plasmalogen SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C28H43NO8P -1 Marvin 26.1 7 2026-09-18 -N-Arachidonoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C26H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-HYDROXYANTHRANILATE SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-HYDROXYANTHRANILATE InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-HYDROXYANTHRANILATE InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-METHOXYANTHRANILATE SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-METHOXYANTHRANILATE InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-4-METHOXYANTHRANILATE InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE-4-NITROANILIDE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE-4-NITROANILIDE InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-18 -N-BENZOYL-D-ARGININE-4-NITROANILIDE InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -N-BROMOSUCCINIMIDE SMILE BrN1C(=O)CCC1=O C4H4BrNO2 0 Marvin 26.1 7 2026-09-18 -N-BROMOSUCCINIMIDE InChI InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 C4H4BrNO2 0 Marvin 26.1 7 2026-09-18 -N-BROMOSUCCINIMIDE InChIKey PCLIMKBDDGJMGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-BUTYLATE SMILE CCSC(=O)N(CC(C)C)CC(C)C C11H23NOS 0 Marvin 26.1 7 2026-09-18 -N-BUTYLATE InChI InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 C11H23NOS 0 Marvin 26.1 7 2026-09-18 -N-BUTYLATE InChIKey BMTAFVWTTFSTOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-D-PHENYLGLYCINE SMILE [O-]C(=O)CN(C([O-])=[NH2+])c1ccccc1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O3/c10-9(14)11(6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,14)(H,12,13)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-D-PHENYLGLYCINE InChIKey RKYHFLJACVNDIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE SMILE Oc1ccc(cc1)[C@@H](NC([O-])=[NH2+])C([O-])=O C9H9N2O4 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/p-1/t7-/m1/s1 C9H9N2O4 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChIKey GSHIDXLOTQDUAV-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -N-CARBAMOYLCADAVERINE SMILE [NH3+]CCCCCNC([O-])=[NH2+] C6H16N3O 1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLCADAVERINE InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5-9-6(8)10/h1-5,7H2,(H3,8,9,10)/p+1 C6H16N3O 1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLCADAVERINE InChIKey BBIWNJLSQRLGTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -N-CARBAMOYLDIAMINOPROPANE SMILE [NH3+]CCCNC([O-])=[NH2+] C4H12N3O 1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLDIAMINOPROPANE InChI InChI=1S/C4H11N3O/c5-2-1-3-7-4(6)8/h1-3,5H2,(H3,6,7,8)/p+1 C4H12N3O 1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLDIAMINOPROPANE InChIKey MXURTTXZWPAHAH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -N-CARBAMOYLGLYCINE SMILE [O-]C(=O)CNC([O-])=[NH2+] C3H5N2O3 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLGLYCINE InChI InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1 C3H5N2O3 -1 Marvin 26.1 7 2026-09-18 -N-CARBAMOYLGLYCINE InChIKey KZVRXPPUJQRGFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-CARBAMYL-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 -N-CARBAMYL-L-GLUTAMATE InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-18 -N-CARBAMYL-L-GLUTAMATE InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -N-CYCLOHEXYLFORMAMIDE SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-18 -N-CYCLOHEXYLFORMAMIDE InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-18 -N-CYCLOHEXYLFORMAMIDE InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-Carbamoyl-D-Amino-Acids SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 -N-Carbamoyl-L-Amino-Acids SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3 -1 Marvin 26.1 7 2026-09-18 -N-DELTA-PHOSPHONOACETYL-L-ORNITHINE SMILE [NH3+]C(CCCN=C([O-])CP(O)([O-])=O)C([O-])=O C7H13N2O6P -2 Marvin 26.1 7 2026-09-18 -N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChI InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-2 C7H13N2O6P -2 Marvin 26.1 7 2026-09-18 -N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChIKey FCIHAQFHXJOLIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -N-DESULFOHEPARIN SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C12H17NO17S2 -2 Marvin 26.1 7 2026-09-18 -N-EE-PIPEROYL-PIPERIDINE SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-18 -N-EE-PIPEROYL-PIPERIDINE InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-18 -N-EE-PIPEROYL-PIPERIDINE InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-18 -N-ETHYLMALEIMIDE SMILE CCN1C(=O)C=CC1=O C6H7NO2 0 Marvin 26.1 7 2026-09-18 -N-ETHYLMALEIMIDE InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C6H7NO2 0 Marvin 26.1 7 2026-09-18 -N-ETHYLMALEIMIDE InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-FERULOYLGLYCINE SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-18 -N-FERULOYLGLYCINE InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-18 -N-FERULOYLGLYCINE InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-18 -N-FORMIMINO-GLYCINE SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -N-FORMIMINO-GLYCINE InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-18 -N-FORMIMINO-GLYCINE InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-FORMIMINO-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -N-FORMIMINO-L-GLUTAMATE InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-18 -N-FORMIMINO-L-GLUTAMATE InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-18 -N-FORMYL-N-HYDROXY-AMINOACETATE SMILE ON(CC([O-])=O)C=O C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -N-FORMYL-N-HYDROXY-AMINOACETATE InChI InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-18 -N-FORMYL-N-HYDROXY-AMINOACETATE InChIKey URJHVPKUWOUENU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-FORMYLANTHRANILATE SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -N-FORMYLANTHRANILATE InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-18 -N-FORMYLANTHRANILATE InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-FORMYLKYNURENINE SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -N-FORMYLKYNURENINE InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-18 -N-FORMYLKYNURENINE InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -N-FORMYLMETHIONINE SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-18 -N-FORMYLMETHIONINE InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-18 -N-FORMYLMETHIONINE InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -N-FormylMethionyl-Peptides SMILE CSCCC(NC=O)C([*])=O C6H10NO2S 0 Marvin 26.1 7 2026-09-18 -N-Glucosaminyl-AHBA-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])c1 C27H43N5O14PS 1 Marvin 26.1 7 2026-09-18 -N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C12H19N3O7 1 Marvin 26.1 7 2026-09-18 -N-Glycoprotein-M-voltae SMILE C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C([O-])=O C34H50N7O21 -1 Marvin 26.1 7 2026-09-18 -N-HYDROXY-2-ACETAMIDOFLUORENE SMILE CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 C15H13NO2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-2-ACETAMIDOFLUORENE InChIKey SOKUIEGXJHVFDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-ACETYLAMINONBIPHENYL SMILE CC(=O)N(O)c1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-ACETYLAMINONBIPHENYL InChI InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-ACETYLAMINONBIPHENYL InChIKey UNHSJQXRZCIATF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-AMINOBIPHENYL SMILE ONc1ccc(cc1)-c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-AMINOBIPHENYL InChI InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H C12H11NO 0 Marvin 26.1 7 2026-09-18 -N-HYDROXY-4-AMINOBIPHENYL InChIKey MYVLYOJYVMLSFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-HYDROXYL-TRYPTAMINE SMILE ONCCc1c[nH]c2ccccc12 C10H12N2O 0 Marvin 26.1 7 2026-09-18 -N-HYDROXYL-TRYPTAMINE InChI InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2 C10H12N2O 0 Marvin 26.1 7 2026-09-18 -N-HYDROXYL-TRYPTAMINE InChIKey SNIXRMIHFOIVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-HYDROXYMETHYLUREA SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXYMETHYLUREA InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-18 -N-HYDROXYMETHYLUREA InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-Hydroxy-Arylamines SMILE ONc1c([*])c([*])c([*])c([*])c1[*] C6H2NO 0 Marvin 26.1 7 2026-09-18 -N-ISOPROPYLAMMELIDE SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 -N-ISOPROPYLAMMELIDE InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-18 -N-ISOPROPYLAMMELIDE InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-Linoleoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-Linoleoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-Linoleoyl-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H41NO9P -1 Marvin 26.1 7 2026-09-18 -N-METHYL-HISTAMINE SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-18 -N-METHYL-HISTAMINE InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-18 -N-METHYL-HISTAMINE InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -N-METHYL-N-CARBAMOYL-D-ALANINE SMILE CC(N(C)C([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -N-METHYL-N-CARBAMOYL-D-ALANINE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)7(2)5(6)10/h3H,1-2H3,(H2,6,10)(H,8,9)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-18 -N-METHYL-N-CARBAMOYL-D-ALANINE InChIKey PSXXKGJXVFZKFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-18 -N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-18 -N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -N-METHYLANILINE SMILE CNc1ccccc1 C7H9N 0 Marvin 26.1 7 2026-09-18 -N-METHYLANILINE InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 C7H9N 0 Marvin 26.1 7 2026-09-18 -N-METHYLANILINE InChIKey AFBPFSWMIHJQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-METHYLANTHRANILOYL-COA SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -N-METHYLANTHRANILOYL-COA InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -N-METHYLANTHRANILOYL-COA InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-18 -N-METHYLARGININE SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -N-METHYLARGININE InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-18 -N-METHYLARGININE InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-18 -N-METHYLHEXANAMIDE SMILE CCCCCC([O-])=[NH+]C C7H15NO 0 Marvin 26.1 7 2026-09-18 -N-METHYLHEXANAMIDE InChI InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C7H15NO 0 Marvin 26.1 7 2026-09-18 -N-METHYLHEXANAMIDE InChIKey RSPBQSYWXAROOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-METHYLHYDANTOIN SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -N-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-18 -N-METHYLHYDANTOIN InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-METHYLHYDROXYLAMINE SMILE CNO CH5NO 0 Marvin 26.1 7 2026-09-18 -N-METHYLHYDROXYLAMINE InChI InChI=1S/CH5NO/c1-2-3/h2-3H,1H3 CH5NO 0 Marvin 26.1 7 2026-09-18 -N-METHYLHYDROXYLAMINE InChIKey CPQCSJYYDADLCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-METHYLPHENYLETHANOLAMINE SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -N-METHYLPHENYLETHANOLAMINE InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-18 -N-METHYLPHENYLETHANOLAMINE InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -N-METHYLTRYPTOPHAN SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -N-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-18 -N-METHYLTRYPTOPHAN InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-18 -N-Malonyl-L-Cysteine-S-Conjugate SMILE [O-]C(=O)CC(=O)N[C@@H](CS[*])C([O-])=O C6H6NO5S -2 Marvin 26.1 7 2026-09-18 -N-Methyl-D-Amino-Acids SMILE C[NH2+][C@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -N-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -N-Methyl-Ornithine-Lipid SMILE C[NH2+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C12H20N2O5 0 Marvin 26.1 7 2026-09-18 -N-N-di23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O C34H46N5O15PS 0 Marvin 26.1 7 2026-09-18 -N-NITROARGININE SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-18 -N-NITROARGININE InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-18 -N-NITROARGININE InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -N-O-Diacylethanolamine SMILE [*]C(=O)NCCOC([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -N-Oleoyl-1-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H44NO8P -1 Marvin 26.1 7 2026-09-18 -N-Oleoyl-2-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H44NO8P -1 Marvin 26.1 7 2026-09-18 -N-Oleoyl-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H43NO9P -1 Marvin 26.1 7 2026-09-18 -N-PANTOTHENOYL-CYSTEINE SMILE CC(C)(CO)C(O)C([O-])=NCCC([O-])=NC(CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 -N-PANTOTHENOYL-CYSTEINE InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3 C12H19N2O6S -3 Marvin 26.1 7 2026-09-18 -N-PANTOTHENOYL-CYSTEINE InChIKey QSYCTARXWYLMOF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-18 -N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -N-PHOSPHOLOMBRICINE SMILE [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -N-PHOSPHOLOMBRICINE InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-18 -N-PHOSPHOLOMBRICINE InChIKey QOYUHKALUMVCHB-SCSAIBSYSA-L Marvin 26.1 7 2026-09-18 -N-PRENYLAGMATINE SMILE CC(C)=CCNC(=[NH2+])NCCCC[NH3+] C10H24N4 2 Marvin 26.1 7 2026-09-18 -N-PRENYLAGMATINE InChI InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-18 -N-PRENYLAGMATINE InChIKey VACJHYSOFQSYAC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -N-Palmitoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C22H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-Palmitoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C22H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-Palmitoyl-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C23H41NO9P -1 Marvin 26.1 7 2026-09-18 -N-QUINOLIN-8-YLMETHANESULFONAMI SMILE CS(=O)(=O)[N-]c1cccc2cccnc12 C10H9N2O2S -1 Marvin 26.1 7 2026-09-18 -N-QUINOLIN-8-YLMETHANESULFONAMI InChI InChI=1S/C10H9N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3/q-1 C10H9N2O2S -1 Marvin 26.1 7 2026-09-18 -N-QUINOLIN-8-YLMETHANESULFONAMI InChIKey AGIBKJXABOWWIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N-SUCCINYL-2-AMINO-6-KETOPIMELATE SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-18 -N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-18 -N-SUCCINYLLL-2-6-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-18 -N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -N-SULFOHEPARITIN SMILE O[C@@H]1[C@@H](NS([O-])(=O)=O)[C@@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H15NO20S3 -4 Marvin 26.1 7 2026-09-18 -N-Stearoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H46NO8P -1 Marvin 26.1 7 2026-09-18 -N-Stearoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H46NO8P -1 Marvin 26.1 7 2026-09-18 -N-Substituted-Amino-Acids SMILE [O-]C(=O)C([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -N-Substituted-Aminoacyl-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)C([*])[NH2+][*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H37N12O22P3 -1 Marvin 26.1 7 2026-09-18 -N-TETRADECANOYLGLYCYL-PEPTIDE SMILE CCCCCCCCCCCCCC(=O)C(N)C(=O)NC([*])C([O-])=O C18H32N2O4 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-Perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-Perosamine InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7+,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-Perosamine InChIKey LMIZXKMXHCOVTQ-PDMHJPEASA-M Marvin 26.1 7 2026-09-18 -N-acetyl-D-galactosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-galactosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-galactosamine InChIKey OVRNDRQMDRJTHS-KEWYIRBNSA-M Marvin 26.1 7 2026-09-18 -N-acetyl-D-glucosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-glucosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-glucosamine InChIKey OVRNDRQMDRJTHS-RTRLPJTCSA-M Marvin 26.1 7 2026-09-18 -N-acetyl-D-hexosamines SMILE CC([O-])=NC1C(O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-hexosamines InChIKey OVRNDRQMDRJTHS-BKJPEWSUSA-M Marvin 26.1 7 2026-09-18 -N-acetyl-D-mannosamine SMILE CC([O-])=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-mannosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-D-mannosamine InChIKey OVRNDRQMDRJTHS-ZTVVOAFPSA-M Marvin 26.1 7 2026-09-18 -N-acetyl-a-D-glucosaminyl-glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -N-acetyl-a-D-hexosamine-1-phosphates SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-acetyl-a-D-hexosamine-1-phosphates InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-18 -N-acetyl-a-D-hexosamine-1-phosphates InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-18 -N-acetyl-alpha-D-hexosamines SMILE CC([O-])=NC1[C@@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-alpha-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-alpha-D-hexosamines InChIKey OVRNDRQMDRJTHS-HOJWEIHESA-M Marvin 26.1 7 2026-09-18 -N-acetyl-beta-D-hexosamines SMILE CC([O-])=NC1[C@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-beta-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -N-acetyl-beta-D-hexosamines InChIKey OVRNDRQMDRJTHS-YVKWHVBHSA-M Marvin 26.1 7 2026-09-18 -N-acyl-sphingosylphosphorylcholine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H48N2O6P 0 Marvin 26.1 7 2026-09-18 -N-alpha-Acylated-L-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3 -1 Marvin 26.1 7 2026-09-18 -N-arachidonoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C26H42NO8P -1 Marvin 26.1 7 2026-09-18 -N-arachidonoyl-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H41NO9P -1 Marvin 26.1 7 2026-09-18 -N-demethylansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(NC(=O)C[C@H](OC([*])=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2 C28H34ClN2O9 0 Marvin 26.1 7 2026-09-18 -N-desmethyl-pyochelin-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CS[C@@H](N1)[C@H]1CSC(=N1)c1ccccc1O C27H38N5O10PS3 0 Marvin 26.1 7 2026-09-18 -N-fatty-acyl-N-hydroxy-L-lysine-MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*] C33H60N5O11PS 1 Marvin 26.1 7 2026-09-18 -N-formyl-D-perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -N-formyl-D-perosamine InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-18 -N-formyl-D-perosamine InChIKey KAJHPVUZWACAHM-BWSJPXOBSA-M Marvin 26.1 7 2026-09-18 -N-formyl-L-methionyl-tRNAfmet SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C34H44N12O23P3S -2 Marvin 26.1 7 2026-09-18 -N-glycolyl-D-mannosamine SMILE OC[C@H]1OC(O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-18 -N-glycolyl-D-mannosamine InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8?/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-18 -N-glycolyl-D-mannosamine InChIKey KSWRTSFNOKOHBE-YLRIPHBZSA-M Marvin 26.1 7 2026-09-18 -N-homo-methionine SMILE CS[*]CC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-18 -N-hydroxy-L-lysyl-MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNO C20H39N5O10PS 1 Marvin 26.1 7 2026-09-18 -N-hydroxy-n-homo-methionine SMILE CS[*]CC[C@H](NO)C([O-])=O C5H10NO3S -1 Marvin 26.1 7 2026-09-18 -N-hydroxylated-Amino-Acids SMILE O[NH2+]C([*])C([O-])=O C2H4NO3 0 Marvin 26.1 7 2026-09-18 -N-methyl-DL-aspartate SMILE C[NH2+]C(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -N-methyl-DL-aspartate InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-18 -N-methyl-DL-aspartate InChIKey HOKKHZGPKSLGJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -N-methyl-N-terminal-APS-PK-protein SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3 2 Marvin 26.1 7 2026-09-18 -N-methyl-Phe-Type-IV-Prepillins SMILE C[NH2+][C@@H](Cc1ccccc1)C([*])=O C10H13NO 1 Marvin 26.1 7 2026-09-18 -N-methyl-carbamate-esters SMILE CNC(=O)O[*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -N-methyl-terminal-PPK SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3 2 Marvin 26.1 7 2026-09-18 -N-methyl-terminal-XPK SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3 2 Marvin 26.1 7 2026-09-18 -N-methylated-Amino-Acids SMILE C[NH2+]C([*])C([O-])=O C3H6NO2 0 Marvin 26.1 7 2026-09-18 -N-myristoyl-lysine-in-protein SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C20H39N2O2 1 Marvin 26.1 7 2026-09-18 -N-palmitoylglycoproteins SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2 1 Marvin 26.1 7 2026-09-18 -N-pentasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C35H50N2O30 -2 Marvin 26.1 7 2026-09-18 -N-stearoyl-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H45NO9P -1 Marvin 26.1 7 2026-09-18 -N-sulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -N-sulfo-D-glucosamine InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-18 -N-sulfo-D-glucosamine InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-18 -N-terminal-APS-PK-protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3 2 Marvin 26.1 7 2026-09-18 -N-terminal-Amino-Acids SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-Proline SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-Serine SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-Serine-Histone-H2A SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-Serine-Histone-H4 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-alanine-sulfenate SMILE [NH3+][C@@H](CSO)C([*])=O C3H7NO2S 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-cysteine-sulfinate SMILE [NH3+][C@@H](CS([O-])=O)C([*])=O C3H6NO3S 0 Marvin 26.1 7 2026-09-18 -N-terminal-L-cysteine-sulfonate SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([*])=O C3H6NO4S 0 Marvin 26.1 7 2026-09-18 -N-terminal-L-leucyl-L-aspartyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4 0 Marvin 26.1 7 2026-09-18 -N-terminal-L-leucyl-L-glutamyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4 0 Marvin 26.1 7 2026-09-18 -N-terminal-L-phenylalanine SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-L-valine SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-Met-Tubulin SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NOS 1 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-Serine SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-Serine-Histone-2A SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-Serine-Histone-4 SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-cysteine SMILE CC(=O)N[C@@H](CS)C([*])=O C5H8NO2S 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-L-methionyl-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-Ac-glycine SMILE CC(=O)NCC([*])=O C4H6NO2 0 Marvin 26.1 7 2026-09-18 -N-terminal-N-alpha-acetyl-L-amino-acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2 0 Marvin 26.1 7 2026-09-18 -N-terminal-NAc-L-methionyl-Tubulin SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2S 0 Marvin 26.1 7 2026-09-18 -N-terminal-PPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3 2 Marvin 26.1 7 2026-09-18 -N-terminal-XPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3 2 Marvin 26.1 7 2026-09-18 -N-terminal-asparagine SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2 1 Marvin 26.1 7 2026-09-18 -N-terminal-glycine SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 -N-terminal-specific-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -N-terminal-ubiquitinyl-proteins SMILE [*][NH2+]CC(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -N-tetrasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C29H40N2O25 -2 Marvin 26.1 7 2026-09-18 -N1-ACETYLSPERMINE SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-18 -N1-ACETYLSPERMINE InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-18 -N1-ACETYLSPERMINE InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -N1-ETHYLADENINE-IN-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 -N1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-18 -N1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-18 -N1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -N1-METHYLADENINE-RNA SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -N1-MeAdenine57-MeAdenine58-tRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=CN(C)C4=[NH2+])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C22H28N10O16P3 -1 Marvin 26.1 7 2026-09-18 -N1-Methyl-N3-aminocarboxypropyl-pseudoU-rRNAs SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2 -2 Marvin 26.1 7 2026-09-18 -N1-Methyladenine-containing-rRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -N1-Methylguanine-containing-23S-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -N1-Methylguanine-containing-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -N1-methylguanine2535-in-23S-rRNA SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -N1-methylpseudouridine-in-rRNA SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -N2-8-dimethyladenine-containing-rRNAs SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2 -1 Marvin 26.1 7 2026-09-18 -N2-ACETYL-ALPHA-AMIN SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-18 -N2-ACETYL-ALPHA-AMIN InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-18 -N2-ACETYL-ALPHA-AMIN InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-18 -N2-ACETYLGENTAMICIN-C1A SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -N2-ACETYLGENTAMICIN-C1A InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-18 -N2-ACETYLGENTAMICIN-C1A InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-18 -N2-MALONYL-D-TRYPTOPHAN SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -N2-MALONYL-D-TRYPTOPHAN InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-18 -N2-MALONYL-D-TRYPTOPHAN InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-18 -N2-MethylGuanines-containing-23SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -N2-Methyladenine-containing-rRNAs SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -N2-Methylguanine-containing-16SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -N2-SUCCINYLGLUTAMATE SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -N2-SUCCINYLGLUTAMATE InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-18 -N2-SUCCINYLGLUTAMATE InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-18 -N2-SUCCINYLORNITHINE SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -N2-SUCCINYLORNITHINE InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-18 -N2-SUCCINYLORNITHINE InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-18 -N2ACETYL-ALPHA-NP SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-18 -N2ACETYL-ALPHA-NP InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-18 -N2ACETYL-ALPHA-NP InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-18 -N3-ACETYLGENTAMICIN-C SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](CC[C@H]3[NH3+])C([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C21H43N5O8 4 Marvin 26.1 7 2026-09-18 -N3-Acetal-deoxystreptamine-antib SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C8H15N2O4 1 Marvin 26.1 7 2026-09-18 -N3-METHYLCYTOSINE SMILE CN1C(=O)NC=CC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-18 -N3-METHYLCYTOSINE InChI InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3,6H,1H3,(H,7,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-18 -N3-METHYLCYTOSINE InChIKey VLNNGKYCLXDFNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -N3-METHYLCYTOSINE-RNA SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 -N3-Methylated-pseudoU-containing-rRNAs SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -N3-Methylcytosine-32-tRNA-Sers SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 -N3-Methylcytosine-32-tRNA-Thr SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 -N3-Methyluracil-containing-rRNAs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -N3-O-disulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -N3-O-disulfo-D-glucosamine InChI InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-18 -N3-O-disulfo-D-glucosamine InChIKey AJBMJMMLWNUEAC-IVMDWMLBSA-L Marvin 26.1 7 2026-09-18 -N3-OXALYL-L-23-DIAMINOPROPANOATE SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -N3-OXALYL-L-23-DIAMINOPROPANOATE InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-18 -N3-OXALYL-L-23-DIAMINOPROPANOATE InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -N3-fumaramoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O C21H36N6O11PS 1 Marvin 26.1 7 2026-09-18 -N4-Methylcytosine-Containing-rRNAs SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](N=C([O-])CC([NH3+])C([O-])=O)[C@H](N=C(C)[O-])[C@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C54H85N6O38 -5 Marvin 26.1 7 2026-09-18 -N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 InChI InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/p-5/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 C54H85N6O38 -5 Marvin 26.1 7 2026-09-18 -N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 InChIKey UPORYLBXQJDYFC-ICWZTDRPSA-I Marvin 26.1 7 2026-09-18 -N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F SMILE 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Marvin 26.1 7 2026-09-18 -NADPH SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -NADPH InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-18 -NADPH InChIKey ACFIXJIJDZMPPO-NNYOXOHSSA-I Marvin 26.1 7 2026-09-18 -NADPHX SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CCC2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -NADPHX InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11?,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-18 -NADPHX InChIKey SZKXTJUOKARGIY-SYZDXSIJSA-J Marvin 26.1 7 2026-09-18 -NAIR SMILE Nc1c(ncn1[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1O)[N+]([O-])=O C7H9N4O9P -2 Marvin 26.1 7 2026-09-18 -NAIR InChI InChI=1S/C7H11N4O9P/c8-4-5(11(14)15)9-1-10(4)6-2(12)3(13)7(19-6)20-21(16,17)18/h1-3,6-7,12-13H,8H2,(H2,16,17,18)/p-2/t2-,3+,6-,7-/m1/s1 C7H9N4O9P -2 Marvin 26.1 7 2026-09-18 -NAIR InChIKey LXAVGGKBOLEOJT-QEOZKPFWSA-L Marvin 26.1 7 2026-09-18 -NALPHA-GAMMA-L-GLUTAMYLHISTAMINE SMILE [NH3+][C@@H](CCC([O-])=NCCc1c[nH+]c[nH]1)C([O-])=O C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -NALPHA-GAMMA-L-GLUTAMYLHISTAMINE InChI InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-18 -NALPHA-GAMMA-L-GLUTAMYLHISTAMINE InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -NALPHANALPHA-DIMETHYL-L-HISTIDINE SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-18 -NALPHANALPHA-DIMETHYL-L-HISTIDINE InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-18 -NALPHANALPHA-DIMETHYL-L-HISTIDINE InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -NALPHANALPHANALPHA-TRIMETHYL-L-H SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-18 -NALPHANALPHANALPHA-TRIMETHYL-L-H InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C9H15N3O2 0 Marvin 26.1 7 2026-09-18 -NALPHANALPHANALPHA-TRIMETHYL-L-H InChIKey GPPYTCRVKHULJH-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -NAPHTHALENE SMILE c1ccc2ccccc2c1 C10H8 0 Marvin 26.1 7 2026-09-18 -NAPHTHALENE InChI InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H C10H8 0 Marvin 26.1 7 2026-09-18 -NAPHTHALENE InChIKey UFWIBTONFRDIAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NAPHTHALENE-12-DIOL SMILE Oc1ccc2ccccc2c1O C10H8O2 0 Marvin 26.1 7 2026-09-18 -NAPHTHALENE-12-DIOL InChI InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-18 -NAPHTHALENE-12-DIOL InChIKey NXPPAOGUKPJVDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NAPHTHOL SMILE Oc1cccc2ccccc12 C10H8O 0 Marvin 26.1 7 2026-09-18 -NAPHTHOL InChI InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H C10H8O 0 Marvin 26.1 7 2026-09-18 -NAPHTHOL InChIKey KJCVRFUGPWSIIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NARINGENIN-7-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O10 0 Marvin 26.1 7 2026-09-18 -NARINGENIN-7-O-BETA-D-GLUCOSIDE InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 C21H22O10 0 Marvin 26.1 7 2026-09-18 -NARINGENIN-7-O-BETA-D-GLUCOSIDE InChIKey DLIKSSGEMUFQOK-SFTVRKLSSA-N Marvin 26.1 7 2026-09-18 -NARINGENIN-CMPD SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -NARINGENIN-CMPD InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-18 -NARINGENIN-CMPD InChIKey FTVWIRXFELQLPI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -NARINGIN SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H32O14 0 Marvin 26.1 7 2026-09-18 -NARINGIN InChI InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O14 0 Marvin 26.1 7 2026-09-18 -NARINGIN InChIKey DFPMSGMNTNDNHN-ZPHOTFPESA-N Marvin 26.1 7 2026-09-18 -NAc-DDD-Actin SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10 -3 Marvin 26.1 7 2026-09-18 -NAc-EEE-Actin SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10 -3 Marvin 26.1 7 2026-09-18 -NAc-Glc-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]1O C20H34NO16 0 Marvin 26.1 7 2026-09-18 -NAc-glucosaminyl-b-D-mannosyl-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12 1 Marvin 26.1 7 2026-09-18 -NAcMur-4Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C91H147N7O25P2 -3 Marvin 26.1 7 2026-09-18 -NAcMur-5Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2 -3 Marvin 26.1 7 2026-09-18 -NAcMur-Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2 -3 Marvin 26.1 7 2026-09-18 -NAcMur-Peptide-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C31H50N7O15 -1 Marvin 26.1 7 2026-09-18 -NAcMur-Peptide-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2 -3 Marvin 26.1 7 2026-09-18 -NBS2 SMILE S.S.[Nb] NbS2 0 Marvin 26.1 7 2026-09-18 -NBS2 InChI InChI=1S/Nb.2H2S/h;2*1H2 NbS2 0 Marvin 26.1 7 2026-09-18 -NBS2 InChIKey HKLJMLKZFOUJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NCCS SMILE CC1C(CC2N=C(C=O)C(C)=C2CC[*])=NC2=C1C(=O)C(C2C1=NC(CC2NC(=O)C([*])=C2C)=C(C)[C@@H]1CCC([O-])=O)C(=O)O[*] C32H32N4O7 -1 Marvin 26.1 7 2026-09-18 -NDP-26-dideoxy-D-threo-4-hexulose SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2 -2 Marvin 26.1 7 2026-09-18 -NDP-26-dideoxy-L-erythro-4-hexulose SMILE C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2 -2 Marvin 26.1 7 2026-09-18 -NDP-34-didehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H14O12P2 -2 Marvin 26.1 7 2026-09-18 -NDP-4-dehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C=C(O)C1=O C11H14O12P2 -2 Marvin 26.1 7 2026-09-18 -NDP-4-dehydro-6-deoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)C1=O C11H16O13P2 -2 Marvin 26.1 7 2026-09-18 -NDP-HEXOSE SMILE OCC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C(O)C(O)C1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 -NDP-L-digitoxose SMILE C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H18O12P2 -2 Marvin 26.1 7 2026-09-18 -NDP-alpha-D-glucoses SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 -NDP-glucoses SMILE OC[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2 -2 Marvin 26.1 7 2026-09-18 -NEDD8-Activating-Enzyme-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -NEDD8-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -NEDD8-conjugating-proteins-E2-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -NEOKESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-18 -NEOKESTOSE InChI InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-18 -NEOKESTOSE InChIKey HQFMTRMPFIZQJF-OESPXIITSA-N Marvin 26.1 7 2026-09-18 -NEUROSPORENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-18 -NEUROSPORENE InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H58 0 Marvin 26.1 7 2026-09-18 -NEUROSPORENE InChIKey ATCICVFRSJQYDV-XILUKMICSA-N Marvin 26.1 7 2026-09-18 -NH42SO4 SMILE [NH4+].[NH4+].[O-]S([O-])(=O)=O H8N2O4S 0 Marvin 26.1 7 2026-09-18 -NH42SO4 InChI InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4) H8N2O4S 0 Marvin 26.1 7 2026-09-18 -NH42SO4 InChIKey BFNBIHQBYMNNAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NH4CL SMILE [NH4+]~[Cl-] ClN 0 Marvin 26.1 7 2026-09-18 -NH4OH SMILE [NH4+].O H6NO 1 Marvin 26.1 7 2026-09-18 -NH4OH InChI InChI=1S/H3N.H2O/h1H3;1H2/p+1 H6NO 1 Marvin 26.1 7 2026-09-18 -NH4OH InChIKey VHUUQVKOLVNVRT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -NI+2 SMILE [Ni++] Ni 2 Marvin 26.1 7 2026-09-18 -NI+2 InChI InChI=1S/Ni/q+2 Ni 2 Marvin 26.1 7 2026-09-18 -NI+2 InChIKey VEQPNABPJHWNSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NIACINAMIDE SMILE OC(=N)c1cccnc1 C6H6N2O 0 Marvin 26.1 7 2026-09-18 -NIACINAMIDE InChI InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) C6H6N2O 0 Marvin 26.1 7 2026-09-18 -NIACINAMIDE InChIKey DFPAKSUCGFBDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NIACINE SMILE [O-]C(=O)c1cccnc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -NIACINE InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -NIACINE InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_NUCLEOTIDE InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_NUCLEOTIDE InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_RIBOSE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_RIBOSE InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-18 -NICOTINAMIDE_RIBOSE InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-18 -NICOTINATE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-18 -NICOTINATE_NUCLEOTIDE InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-18 -NICOTINATE_NUCLEOTIDE InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-18 -NICOTINE SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -NICOTINE InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-18 -NIFFKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -NIFFKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -NIFFKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -NIFFKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -NIFFKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -NIFFKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -NITRAPYRIN SMILE Clc1cccc(n1)C(Cl)(Cl)Cl C6H3Cl4N 0 Marvin 26.1 7 2026-09-18 -NITRAPYRIN InChI InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H C6H3Cl4N 0 Marvin 26.1 7 2026-09-18 -NITRAPYRIN InChIKey DCUJJWWUNKIJPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITRATE SMILE [O-][N+]([O-])=O NO3 -1 Marvin 26.1 7 2026-09-18 -NITRATE InChI InChI=1S/NO3/c2-1(3)4/q-1 NO3 -1 Marvin 26.1 7 2026-09-18 -NITRATE InChIKey NHNBFGGVMKEFGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITRIC-OXIDE SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-18 -NITRIC-OXIDE InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-18 -NITRIC-OXIDE InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITRITE SMILE ON=O HNO2 0 Marvin 26.1 7 2026-09-18 -NITRITE InChI InChI=1S/HNO2/c2-1-3/h(H,2,3) HNO2 0 Marvin 26.1 7 2026-09-18 -NITRITE InChIKey IOVCWXUNBOPUCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITROGEN-MOLECULE SMILE N#N N2 0 Marvin 26.1 7 2026-09-18 -NITROGEN-MOLECULE InChI InChI=1S/N2/c1-2 N2 0 Marvin 26.1 7 2026-09-18 -NITROGEN-MOLECULE InChIKey IJGRMHOSHXDMSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITROGEN-OXIDE SMILE O=[N+]=O NO2 1 Marvin 26.1 7 2026-09-18 -NITROGEN-OXIDE InChI InChI=1S/NO2/c2-1-3/q+1 NO2 1 Marvin 26.1 7 2026-09-18 -NITROGEN-OXIDE InChIKey OMBRFUXPXNIUCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITROSOBENZENE SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-18 -NITROSOBENZENE InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-18 -NITROSOBENZENE InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NITROUS-OXIDE SMILE [N-]=[N+]=O N2O 0 Marvin 26.1 7 2026-09-18 -NITROUS-OXIDE InChI InChI=1S/N2O/c1-2-3 N2O 0 Marvin 26.1 7 2026-09-18 -NITROUS-OXIDE InChIKey GQPLMRYTRLFLPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NMNH SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CCC(=C1)C([O-])=N C11H14N2O8P -3 Marvin 26.1 7 2026-09-18 -NMNH InChI InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-3/t7-,8-,9-,11-/m1/s1 C11H14N2O8P -3 Marvin 26.1 7 2026-09-18 -NMNH InChIKey XQHMUSRSLNRVGA-TURQNECASA-K Marvin 26.1 7 2026-09-18 -NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-18 -NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChI InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/p-4/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1 C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-18 -NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChIKey AGKFOAYTTMSUFA-OXWYXBBUSA-J Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE-N-OXIDE SMILE C[N+](C)([O-])c1ccccc1 C8H11NO 0 Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE-N-OXIDE InChI InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-18 -NN-DIMETHYLANILINE-N-OXIDE InChIKey LKQUDAOAMBKKQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NN-Dimethyl-Ornithine-Lipid SMILE C[NH+](C)CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C13H22N2O5 0 Marvin 26.1 7 2026-09-18 -NN-dihydroxy-n-homo-methionine SMILE CS[*]CC[C@H](N(O)O)C([O-])=O C5H10NO4S -1 Marvin 26.1 7 2026-09-18 -NN-dimethyl-terminal-PPK SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3 2 Marvin 26.1 7 2026-09-18 -NN-dimethyl-terminal-XPK SMILE C[NH+](C)[C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O3 2 Marvin 26.1 7 2026-09-18 -NNN-Trimethyl-Ornithine-Lipid SMILE C[N+](C)(C)CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C14H24N2O5 0 Marvin 26.1 7 2026-09-18 -NNN-trimethyl-terminal-XPK SMILE C[N+](C)(C)[C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H32N4O3 2 Marvin 26.1 7 2026-09-18 -NOCARDICIN-A SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -NOCARDICIN-A InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-18 -NOCARDICIN-A InChIKey CTNZOGJNVIFEBA-TWTPMLPMSA-L Marvin 26.1 7 2026-09-18 -NOCARDICIN-E SMILE O\N=C(\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)/c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -NOCARDICIN-E InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-18 -NOCARDICIN-E InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-18 -NONANE-46-DIONE SMILE CCCC(=O)CC(=O)CCC C9H16O2 0 Marvin 26.1 7 2026-09-18 -NONANE-46-DIONE InChI InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3 C9H16O2 0 Marvin 26.1 7 2026-09-18 -NONANE-46-DIONE InChIKey ZDYWPVCQPUPOJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -NONAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-18 -NONAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-18 -NONAPRENYL-4-HYDROXYBENZOATE InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-18 -NOREPINEPHRINE SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 -NOREPINEPHRINE InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-18 -NOREPINEPHRINE InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-18 -NORORIENTALINE SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-18 -NORORIENTALINE InChI 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OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-18 -NYSTOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-18 -NYSTOSE InChIKey FLDFNEBHEXLZRX-DLQNOBSRSA-N Marvin 26.1 7 2026-09-18 -NaF SMILE [F-].[Na+] FNa 0 Marvin 26.1 7 2026-09-18 -NaF InChI InChI=1S/FH.Na/h1H;/q;+1/p-1 FNa 0 Marvin 26.1 7 2026-09-18 -NaF InChIKey PUZPDOWCWNUUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Nannochelin SMILE ON(CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)O[*])C([O-])=O)C(=O)O[*])C(=O)\C=C\c1ccccc1 C36H41N4O13 -1 Marvin 26.1 7 2026-09-18 -Naringenin SMILE Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 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OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H]5CO[C@H]([C@@H]5O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@H]1O C24H37O19 0 Marvin 26.1 7 2026-09-18 -Neogala-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Neolacto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H115N4O38 0 Marvin 26.1 7 2026-09-18 -Neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H102N3O33 0 Marvin 26.1 7 2026-09-18 -Neolactooctaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C73H125N4O43 0 Marvin 26.1 7 2026-09-18 -Neolactopentaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28 0 Marvin 26.1 7 2026-09-18 -Neolactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23 0 Marvin 26.1 7 2026-09-18 -Neopterins SMILE OCC(O)C(O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -Neopterins InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-18 -Neopterins InChIKey ZGVMPFVEKWHFKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Neu-23-neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@]9(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O9)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C84H141N5O51 -1 Marvin 26.1 7 2026-09-18 -Ni-C SMILE *[SH]~[Ni+3]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3HFeN2NiOS4 5 Marvin 26.1 7 2026-09-18 -Ni-R SMILE *[SH]~[Ni+2]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3HFeN2NiOS4 4 Marvin 26.1 7 2026-09-18 -Ni-SIa SMILE *[SH]~[Ni+2]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3FeN2NiOS4 5 Marvin 26.1 7 2026-09-18 -NifB SMILE SC[C@H]([NH2+][*])C(=O)[*][*][NH2+][C@@H](CS)C([*])=O C6H12N2O2S2 2 Marvin 26.1 7 2026-09-18 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NC(=O)C[C@H](N**C(=O)[C@H](CS)N**C(=O)[C@H](CS[Fe]12S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111)N*)C(*)=O C11H21Fe8N4O4S11 0 Marvin 26.1 7 2026-09-18 -NifEN-M-cluster SMILE [C@H]1(C(=O)**N[C@H](C(*)=O)CC(=O)N[Mo]2345S6[Fe]78S2[Fe]29S3[Fe]63[C]7226[Fe]7(S%10[Fe]%11(S7[Fe]2(S%11[Fe]6%10S3)S9)SC1)S8)N**C(=O)[C@H](CS)N*.C([O-])(=O)CCC(C(=O)O4)(CC([O-])=O)O5 C18H26Fe7MoN4O11S11 -2 Marvin 26.1 7 2026-09-18 -Nigerans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O[*])[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -Nitriles SMILE [*]C#N CN 0 Marvin 26.1 7 2026-09-18 -Nitroalkanes SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 -Nitroaromatic-Red-Compounds SMILE O[NH2+]C[*] CH5NO 1 Marvin 26.1 7 2026-09-18 -Nitrogen-reductases SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Nitrohydrocarbons SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 -No-Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(\[S-])[*] CNO4S2 -2 Marvin 26.1 7 2026-09-18 -Non-Acetylated-Acetyl-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-Fucosylated-Fucose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-Galactosylated-Galactose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-Glucosylated-Glucose-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-Glucur-Glucuronoside-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Non-Glutamylated-Glutamyl-Acceptors SMILE [NH3+][*] H3N 1 Marvin 26.1 7 2026-09-18 -Non-Glycosylated-sugar-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-Rhamonsylated-Rhamnosyl-Acceptors SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -Non-branched-alkenes SMILE [*]\C=C/[*] C2H2 0 Marvin 26.1 7 2026-09-18 -Non-ribosomal-peptide-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Nonadeca-Dienoyl-BryC-PKS SMILE COC(=O)\C=C(\C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC C41H64N3O18PS 0 Marvin 26.1 7 2026-09-18 -Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H45N4O18PS 0 Marvin 26.1 7 2026-09-18 -Nonaketide-Ansatrienin-PKS SMILE C[C@@H]([C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(\C)=C\CCc1cc(N)cc(O)c1 C39H59N4O13PS 0 Marvin 26.1 7 2026-09-18 -Nonaoxoicosanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H46N3O18PS 0 Marvin 26.1 7 2026-09-18 -Nor-Co-a-adenyl-cobamides SMILE [C@H]1(CCC(=O)N)C(C2=CC3=[N+]4C(=C(C5=[N+]6[C@]([C@]([C@@H]5CCC(=O)N)(CC(N)=O)C)([C@@H]5N7C8=C(C)C1=[N+]2[Co-3]467([n+]1c2ncnc(N)c2n([C@H]2O[C@H](CO)[C@H]([C@H]2O)OP(OCCNC(=O)CC[C@@]8(C)[C@H]5CC(=O)N)([O-])=O)c1)[*])C)C)[C@]([C@@H]3CCC(=O)N)(CC(N)=O)C)(C)C C57H81CoN16O14P 0 Marvin 26.1 7 2026-09-18 -NovH-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Nucleobases-in-DNA SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Nucleoside-3-5-bisphosphate SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2 -4 Marvin 26.1 7 2026-09-18 -Nucleoside-Diphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H8O9P2 -2 Marvin 26.1 7 2026-09-18 -Nucleoside-Diphosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C10H20NO9P2 -1 Marvin 26.1 7 2026-09-18 -Nucleoside-Monophosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6P -2 Marvin 26.1 7 2026-09-18 -Nucleoside-Triphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H8O12P3 -3 Marvin 26.1 7 2026-09-18 -Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 -Nucleotides SMILE [*]OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*] C5H6O3 0 Marvin 26.1 7 2026-09-18 -Nylon-6 SMILE [O-]C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC[*] C24H43N3O5 -1 Marvin 26.1 7 2026-09-18 -O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-18 -O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-18 -O-ACETYLCARNITINE SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-18 -O-ACETYLCARNITINE InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-18 -O-ACETYLCARNITINE InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-18 -O-ALKYLGLYCERONE SMILE OCC(=O)COC[*] C4H7O3 0 Marvin 26.1 7 2026-09-18 -O-ALKYLGLYCERONE-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6P -2 Marvin 26.1 7 2026-09-18 -O-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 -O-D-MANNOSYL-PROTEIN SMILE OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7 1 Marvin 26.1 7 2026-09-18 -O-DEMETHYLPUROMYCIN SMILE CN(C)c1ncnc2n(cnc12)[C@H]1O[C@@H](CO)[C@H](N=C([O-])C([NH3+])Cc2ccc(O)cc2)[C@@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -O-DEMETHYLPUROMYCIN InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13?,14-,15-,17-,21-/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-18 -O-DEMETHYLPUROMYCIN InChIKey NVZJDPXVSWFFJJ-CDEYJOOMSA-N Marvin 26.1 7 2026-09-18 -O-DICHLOROBENZENE SMILE Clc1ccccc1Cl C6H4Cl2 0 Marvin 26.1 7 2026-09-18 -O-DICHLOROBENZENE InChI InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4Cl2 0 Marvin 26.1 7 2026-09-18 -O-DICHLOROBENZENE InChIKey RFFLAFLAYFXFSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -O-FORMAMINOACETOPHENONE SMILE CC(=O)c1ccccc1[NH+]=C[O-] C9H9NO2 0 Marvin 26.1 7 2026-09-18 -O-FORMAMINOACETOPHENONE InChI InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-18 -O-FORMAMINOACETOPHENONE InChIKey WAEJUYSDAMMJMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -O-Glucosylsterols SMILE CC12CCC3C(CCC4CC(CCC34C)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6 0 Marvin 26.1 7 2026-09-18 -O-Glycans SMILE [*]N[C@@H](C([*])O[*])C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 -O-Long-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCC[*] C20H38NO4 0 Marvin 26.1 7 2026-09-18 -O-Mannose2-Glycans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C15H25NO12 1 Marvin 26.1 7 2026-09-18 -O-Medium-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC[*] C13H24NO4 0 Marvin 26.1 7 2026-09-18 -O-N-acetylgalactosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8 0 Marvin 26.1 7 2026-09-18 -O-N-acetylglucosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8 0 Marvin 26.1 7 2026-09-18 -O-PHENANTHROLINE SMILE c1cnc2c(c1)ccc1cccnc21 C12H8N2 0 Marvin 26.1 7 2026-09-18 -O-PHENANTHROLINE InChI InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H C12H8N2 0 Marvin 26.1 7 2026-09-18 -O-PHENANTHROLINE InChIKey DGEZNRSVGBDHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -O-PHOSPHO-L-HOMOSERINE SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -O-PHOSPHO-L-HOMOSERINE InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-18 -O-PHOSPHO-L-HOMOSERINE InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-18 -O-SINAPOYLCHOLINE SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-18 -O-SINAPOYLCHOLINE InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-18 -O-SINAPOYLCHOLINE InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCARATE SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCARATE InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCARATE InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCAROLACTONE SMILE COc1cc(\C=C\C(=O)OC(=O)[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H18O11 0 Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCAROLACTONE InChI InChI=1S/C17H18O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17(24)15-13(21)12(20)14(22)16(23)28-15/h3-6,12-15,19-22H,1-2H3/b4-3+/t12-,13-,14+,15-/m0/s1 C17H18O11 0 Marvin 26.1 7 2026-09-18 -O-SINAPOYLGLUCAROLACTONE InChIKey UWTYNMLWDGHWKX-XAAJGCANSA-N Marvin 26.1 7 2026-09-18 -O-SUCCINYL-L-HOMOSERINE SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -O-SUCCINYL-L-HOMOSERINE InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-18 -O-SUCCINYL-L-HOMOSERINE InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -O-SUCCINYLBENZOATE SMILE [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-18 -O-SUCCINYLBENZOATE InChI InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-18 -O-SUCCINYLBENZOATE InChIKey YIVWQNVQRXFZJB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -O-Short-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 -O-Sialoglycoproteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -O-UREIDOHOMOSERINE SMILE [NH3+][C@@H](CCONC([O-])=[NH2+])C([O-])=O C5H11N3O4 0 Marvin 26.1 7 2026-09-18 -O-UREIDOHOMOSERINE InChI InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)/t3-/m0/s1 C5H11N3O4 0 Marvin 26.1 7 2026-09-18 -O-UREIDOHOMOSERINE InChIKey SFYVZOSIAIZWQU-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -O-acetyl-ADP-riboses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H]([*])[C@@H]2[*])[C@@H](O)[C@H]1O C15H20N5O12P2 -1 Marvin 26.1 7 2026-09-18 -O-acylcarnitines SMILE C[N+](C)(C)CC(CC([O-])=O)OC([*])=O C8H14NO4 0 Marvin 26.1 7 2026-09-18 -O-acylpseudotropines SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 -O-acyltropines SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2 1 Marvin 26.1 7 2026-09-18 -O-galactofuranose-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C21H34NO18 0 Marvin 26.1 7 2026-09-18 -O-galactofuranose2-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C27H44NO23 0 Marvin 26.1 7 2026-09-18 -O-mannopyranosyl-alpha-13-O-mannopyranos SMILE CC([O-])=N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O C38H64NO31 -1 Marvin 26.1 7 2026-09-18 -O-mannopyranosyl-alpha-13-O-mannopyranos InChI InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(68-36-26(55)22(51)16(45)9(2-40)63-36)12(5-43)66-34(15)60-6-13-18(47)24(53)25(54)35(67-13)61-7-14-20(49)31(28(57)33(59)62-14)69-38-29(58)32(19(48)11(4-42)65-38)70-37-27(56)23(52)17(46)10(3-41)64-37/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21-,22+,23+,24+,25+,26+,27+,28+,29+,30?,31+,32+,33-,34+,35+,36+,37-,38-/m1/s1 C38H64NO31 -1 Marvin 26.1 7 2026-09-18 -O-mannopyranosyl-alpha-13-O-mannopyranos InChIKey PEUZRRLTMGKWMA-DWMVHJGWSA-M Marvin 26.1 7 2026-09-18 -O-phospho-L-seryl-tRNASecs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4 -4 Marvin 26.1 7 2026-09-18 -O-phospho-phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](COP([O-])([O-])=O)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@H]3OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H38O27P2 -4 Marvin 26.1 7 2026-09-18 -O9-acetyl-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](COC(C)=O)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C46H66N4O34 -4 Marvin 26.1 7 2026-09-18 -OBTUSIFOLIOL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O 0 Marvin 26.1 7 2026-09-18 -OBTUSIFOLIOL InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-18 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26.1 7 2026-09-18 -OCTAPRENYL-DIPHOSPHATE InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-DIPHOSPHATE InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHOXY-BENZOQUINONE SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O3 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHOXY-BENZOQUINONE InChI InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H72O3 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHOXY-BENZOQUINONE InChIKey CZFRMASEEPTBAQ-MYCGWMCTSA-N Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-METHOXY-BENZQ SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O3 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-METHOXY-BENZQ InChI InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H74O3 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-METHOXY-BENZQ InChIKey HDSGDGSLNMIMKU-KFSSTAEESA-N Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-OH-METHOXY-BENZQ SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-18 -OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-18 -OH SMILE O H2O 0 Marvin 26.1 7 2026-09-18 -OH InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 -OH InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OH-ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PS 0 Marvin 26.1 7 2026-09-18 -OH-CH3-SER SMILE [NH3+]C(CO)(CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-18 -OH-CH3-SER InChI InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) C4H9NO4 0 Marvin 26.1 7 2026-09-18 -OH-CH3-SER InChIKey ZRPDXDBGEYHEBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OH-CROTONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CO C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -OH-CROTONYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/b4-3+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -OH-CROTONYL-COA InChIKey FQFRDDVZPBFYST-GLTODZKNSA-I Marvin 26.1 7 2026-09-18 -OH-HEXANOYL-COA SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-18 -OH-HEXANOYL-COA InChI 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InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-18 -OH-MYRISTOYL InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-18 -OH-PYR SMILE OCC(=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 -OH-PYR InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 -OH-PYR InChIKey HHDDCCUIIUWNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -OHyW-58-tRNAPhe SMILE COC(=O)[C@@H]([NH3+])C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O14P2 -1 Marvin 26.1 7 2026-09-18 -OHyW-tRNAPhe SMILE COC(=O)N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O16P2 -2 Marvin 26.1 7 2026-09-18 -OHyWstar-tRNA SMILE CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O14P2 -2 Marvin 26.1 7 2026-09-18 -OLEANDOMYCIN SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-18 -OLEANDOMYCIN InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-18 -OLEANDOMYCIN InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-18 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 -OXALYL-COA InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-18 -OXALYL-COA InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-18 -OXAMATE SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-18 -OXAMATE InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-18 -OXAMATE InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -OXIDIZED-CYPRIDINA-LUCIFERIN SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 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InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-18 -OXIDIZED-GLUTATHIONE InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-18 -OXIDIZED-LATIA-LUCIFERIN SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-LATIA-LUCIFERIN InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-LATIA-LUCIFERIN InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OXIDIZED-LUCIFERIN SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-LUCIFERIN InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-LUCIFERIN InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OXIDIZED-OPLOPHORUS-LUCIFERIN SMILE Oc1ccc(CC([O-])=[NH+]c2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1 C25H21N3O3 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-OPLOPHORUS-LUCIFERIN InChI InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31) C25H21N3O3 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-OPLOPHORUS-LUCIFERIN InChIKey CJIIERPDFZUYPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OXIDIZED-PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=NC(=O)CS1 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-PHOTINUS-LUCIFERIN InChI InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-18 -OXIDIZED-PHOTINUS-LUCIFERIN InChIKey JJVOROULKOMTKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OXIDIZED-WATASEMIA-LUCIFERIN SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -OXIDIZED-WATASEMIA-LUCIFERIN InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-18 -OXIDIZED-WATASEMIA-LUCIFERIN InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -OXOMALONATE SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 2026-09-18 -OXOMALONATE InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C3O5 -2 Marvin 26.1 7 2026-09-18 -OXOMALONATE InChIKey XEEVLJKYYUVTRC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -OXONIUM SMILE O H2O 0 Marvin 26.1 7 2026-09-18 -OXONIUM InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 -OXONIUM InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OXOPENTENOATE SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-18 -OXOPENTENOATE InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-18 -OXOPENTENOATE InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -OXYGEN-MOLECULE SMILE O=O O2 0 Marvin 26.1 7 2026-09-18 -OXYGEN-MOLECULE InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-18 -OXYGEN-MOLECULE InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Octadec-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Octadec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Octanoyl-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PS 0 Marvin 26.1 7 2026-09-18 -Octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PS 0 Marvin 26.1 7 2026-09-18 -Octanoylated-Gcv-H SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 -Octanoylated-PqsC SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2S 1 Marvin 26.1 7 2026-09-18 -Octanoylated-domains SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 -Odd-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Odd-Straight-Chain-234-Sat-FA SMILE OC(=O)CC[*] C3H5O2 0 Marvin 26.1 7 2026-09-18 -Odd-Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 -Oleandrose SMILE CO[C@@H](CC=O)[C@@H](O)[C@H](C)O C7H14O4 0 Marvin 26.1 7 2026-09-18 -Oleandrose InChI InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-18 -Oleandrose InChIKey GOYBREOSJSERKM-ACZMJKKPSA-N Marvin 26.1 7 2026-09-18 -Oleoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Oleoyl-groups SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Oleoyl-lipid SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 -Oligomers-Of-16beta-D-Glucans SMILE O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-18 -Oligonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6 -6 Marvin 26.1 7 2026-09-18 -Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6 -6 Marvin 26.1 7 2026-09-18 -Oligosaccharide-Phosphate SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])C(OP([O-])([O-])=O)O[C@@H]1CO C88H145N2O74P -4 Marvin 26.1 7 2026-09-18 -Oligosaccharide-Phosphate InChI InChI=1S/C88H149N2O74P/c1-17(103)89-33-47(117)65(29(13-101)149-75(33)153-64-30(14-102)150-76(164-165(134,135)136)34(48(64)118)90-18(2)104)154-83-63(133)69(46(116)32(152-83)15-137-77-60(130)68(157-86-72(54(124)40(110)24(8-96)146-86)161-80-59(129)51(121)37(107)21(5-93)141-80)45(115)31(151-77)16-138-84-70(52(122)38(108)22(6-94)144-84)159-78-57(127)49(119)35(105)19(3-91)139-78)158-87-74(56(126)42(112)25(9-97)147-87)163-88-73(55(125)41(111)26(10-98)148-88)162-82-61(131)66(43(113)27(11-99)143-82)155-81-62(132)67(44(114)28(12-100)142-81)156-85-71(53(123)39(109)23(7-95)145-85)160-79-58(128)50(120)36(106)20(4-92)140-79/h19-88,91-102,105-133H,3-16H2,1-2H3,(H,89,103)(H,90,104)(H2,134,135,136)/p-4/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76?,77+,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-/m1/s1 C88H145N2O74P -4 Marvin 26.1 7 2026-09-18 -Oligosaccharide-Phosphate InChIKey ZRARWAFUFJIPIQ-XPBGTQQFSA-J Marvin 26.1 7 2026-09-18 -Oligosaccharide-With-4-deoxy-D-gluc SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -Oligosaccharide-With-Galactoses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C18H30O16 0 Marvin 26.1 7 2026-09-18 -Oligosaccharides-4-deoxy-L-erythrohex SMILE O[C@H]1C=C(OC(O[*])[C@H]1O)C([O-])=O C6H6O6 -1 Marvin 26.1 7 2026-09-18 -Omega-1-Hydroxy-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 -Omega-1-Hydroxy-Long-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 -Omega-1-Hydroxy-Medium-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3 0 Marvin 26.1 7 2026-09-18 -Omega-Hydroxy-Long-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Omega-Hydroxy-Medium-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -Omega-Hydroxy-Short-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -Omega-Hydroxy-Very-Long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -Omega-Hydroxy-long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3 0 Marvin 26.1 7 2026-09-18 -Omega-OH-Medium-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Omega-OH-UCL-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O)[C@H](O)[*] C30H60NO4 0 Marvin 26.1 7 2026-09-18 -Omega-carboxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]C([O-])=O C23H32N7O19P3S -4 Marvin 26.1 7 2026-09-18 -Omega-hydroxy-fatty-acyl-coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Omega-hydroxylated-ULC-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O C48H85N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Omega-methylthio-alkyl-glucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO9S3 -1 Marvin 26.1 7 2026-09-18 -Open-tautomer-2-hydroxyflavanones SMILE Oc1cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c(O)c1 C15H6O5 0 Marvin 26.1 7 2026-09-18 -Organo-Sulfates SMILE [O-]S(=O)(=O)O[*] O4S -1 Marvin 26.1 7 2026-09-18 -Organoiodine-Compounds SMILE F[*] F 0 Marvin 26.1 7 2026-09-18 -Organothiosulfate SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 -Organyl-acyl-glycero-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7P 0 Marvin 26.1 7 2026-09-18 -Orsellinyl-ArmB SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PS 0 Marvin 26.1 7 2026-09-18 -Orthophosphoric-Monoesters SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -Ox-FAD-Flavoproteins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -Ox-FAD-Flavoproteins InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-18 -Ox-FAD-Flavoproteins InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-18 -Ox-FMN-Flavoproteins SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -Ox-FMN-Flavoproteins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -Ox-FMN-Flavoproteins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -Ox-Glutaredoxins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4S2 1 Marvin 26.1 7 2026-09-18 -Ox-NADPH-Hemoprotein-Reductases SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 -Ox-Prx-Disulfide-Reductases SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Ox-Tetraketide-Chaxamycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 -Ox-Tetraketide-Naphthomycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 -Ox-Tetraketide-Streptovaricin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PS 0 Marvin 26.1 7 2026-09-18 -Ox-Thioredoxin SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Ox-thioredoxins-1 SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized- SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4H8S4 12 Marvin 26.1 7 2026-09-18 -Oxidized-2Fe-2S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 -Oxidized-Amicyanins SMILE [*]N[Cu++](N[*])S[*] CuH2N2S 2 Marvin 26.1 7 2026-09-18 -Oxidized-Azurins SMILE [Cu++] Cu 2 Marvin 26.1 7 2026-09-18 -Oxidized-Azurins InChI InChI=1S/Cu/q+2 Cu 2 Marvin 26.1 7 2026-09-18 -Oxidized-Azurins InChIKey JPVYNHNXODAKFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Oxidized-CcmG-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized-CcmH-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-Disulfide-Carrier-Proteins SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11P -1 Marvin 26.1 7 2026-09-18 -Oxidized-Flavins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-Flavoproteins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-Flavorubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] Fe 3 Marvin 26.1 7 2026-09-18 -Oxidized-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-NrdH-Proteins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized-Plastocyanins SMILE [*][*][Cu++]([*][*])([*][*])[*][*] Cu 2 Marvin 26.1 7 2026-09-18 -Oxidized-Polyvinyl-Alcohol SMILE [*]CC(=O)CC(=O)C[*] C5H6O2 0 Marvin 26.1 7 2026-09-18 -Oxidized-PrdC-Proteins SMILE [*]N[C@H]1CS[Se]C[C@H](N[*][*]OC1=O)C(=O)O[*] C6H8N2O4SSe 0 Marvin 26.1 7 2026-09-18 -Oxidized-Putidaredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 -Oxidized-ResA-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Oxidized-Rubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] Fe 3 Marvin 26.1 7 2026-09-18 -Oxidized-Rusticyanins SMILE [*]N[Cu++](N[*])(S[*])S[*] CuH2N2S2 2 Marvin 26.1 7 2026-09-18 -Oxidized-adrenal-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 -Oxidized-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Oxidized-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 6 Marvin 26.1 7 2026-09-18 -Oxidized-flavodoxins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -Oxidized-flavodoxins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-18 -Oxidized-flavodoxins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-18 -Oxidized-hydrogenase-3 SMILE *[SH]~[Ni+3]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3FeN2NiOS4 6 Marvin 26.1 7 2026-09-18 -Oxidized-single-electron-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Oxidized-two-electrons-acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Oximes SMILE O[NH+]=C([*])[*] CH2NO 1 Marvin 26.1 7 2026-09-18 -Oxo-glutarate-dehydro-suc-DH-lipoyl SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H32N2O5S2 0 Marvin 26.1 7 2026-09-18 -Oxo-glutarate-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 -Oxo-glutarate-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 -Oxosteroids SMILE O=C1CCC2C1CCC1C2CCC2CCCCC12 C17H26O 0 Marvin 26.1 7 2026-09-18 -Oxosteroids InChI InChI=1S/C17H26O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h11-16H,1-10H2 C17H26O 0 Marvin 26.1 7 2026-09-18 -Oxosteroids InChIKey SCGILXXYXVPRAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -OxyC-monocyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(N)=O C33H43N4O16PS 0 Marvin 26.1 7 2026-09-18 -OxyC-tricyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc2cc3cccc(O)c3c([O-])c2c(O)c1C(=O)CC(N)=O C33H38N4O14PS -1 Marvin 26.1 7 2026-09-18 -Oxyhemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](O[O])(n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O7 0 Marvin 26.1 7 2026-09-18 -Oxyoxazolidine-Intermediate SMILE OC1(NC(CO1)C([*])=O)C([*])[NH2+][*] C5H8N2O3 1 Marvin 26.1 7 2026-09-18 -P-AMINO-BENZOATE SMILE Nc1ccc(cc1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -P-AMINO-BENZOATE InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-18 -P-AMINO-BENZOATE InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -P-BENZOQUINONE SMILE O=C1C=CC(=O)C=C1 C6H4O2 0 Marvin 26.1 7 2026-09-18 -P-BENZOQUINONE InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-18 -P-BENZOQUINONE InChIKey AZQWKYJCGOJGHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -P-CHLOROPHENYLALANINE SMILE [NH3+]C(Cc1ccc(Cl)cc1)C([O-])=O C9H10ClNO2 0 Marvin 26.1 7 2026-09-18 -P-CHLOROPHENYLALANINE InChI InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10ClNO2 0 Marvin 26.1 7 2026-09-18 -P-CHLOROPHENYLALANINE InChIKey NIGWMJHCCYYCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -P-COUMAROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -P-COUMAROYL-COA InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -P-COUMAROYL-COA InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-18 -P-HYDROXY-D-PHENYLGLYCINE SMILE [NH3+]C(C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) C8H9NO3 0 Marvin 26.1 7 2026-09-18 -P-HYDROXY-D-PHENYLGLYCINE InChIKey LJCWONGJFPCTTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -P-HYDROXY-PHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -P-HYDROXY-PHENYLPYRUVATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-18 -P-HYDROXY-PHENYLPYRUVATE InChIKey KKADPXVIOXHVKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -P-NITROPHENOL SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-18 -P-NITROPHENOL InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-18 -P-NITROPHENOL InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -P-NITROPHENYL-ACETATE SMILE CC(=O)Oc1ccc(cc1)[N+]([O-])=O C8H7NO4 0 Marvin 26.1 7 2026-09-18 -P-NITROPHENYL-ACETATE InChI InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3 C8H7NO4 0 Marvin 26.1 7 2026-09-18 -P-NITROPHENYL-ACETATE InChIKey QAUUDNIGJSLPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -P-Nitrophenyl-5-Nucleotides SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O C11H11NO8P -1 Marvin 26.1 7 2026-09-18 -P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=NC(CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 -P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-18 -P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChIKey NAQGHJTUZRHGAC-LBGUGVGYSA-J Marvin 26.1 7 2026-09-18 -P1-Antigen SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 -P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O19P4 -4 Marvin 26.1 7 2026-09-18 -P3I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-18 -P3I InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-18 -P3I InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -P4I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO13P4 -5 Marvin 26.1 7 2026-09-18 -P4I InChI InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)/p-5 HO13P4 -5 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SMILE [O-]C1=[NH+][C@@H](C([O-])=N1)c1ccccc1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 -PHENYLHYDANTOIN InChI InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)/p-1/t7-/m1/s1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-18 -PHENYLHYDANTOIN InChIKey NXQJDVBMMRCKQG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -PHENYLHYDRAZINE SMILE NNc1ccccc1 C6H8N2 0 Marvin 26.1 7 2026-09-18 -PHENYLHYDRAZINE InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 C6H8N2 0 Marvin 26.1 7 2026-09-18 -PHENYLHYDRAZINE InChIKey HKOOXMFOFWEVGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PHLORETATE SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -PHLORETATE InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -PHLORETATE InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHLORETIN SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-18 -PHLORETIN InChI 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BQJRUJTZSGYBEZ-YVQNUNKESA-N Marvin 26.1 7 2026-09-18 -PHORBOL-13-BUTANOATE SMILE CCCC(=O)O[C@]12[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]3(O)[C@H](C)[C@H]1O)C2(C)C C24H34O7 0 Marvin 26.1 7 2026-09-18 -PHORBOL-13-BUTANOATE InChI InChI=1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1 C24H34O7 0 Marvin 26.1 7 2026-09-18 -PHORBOL-13-BUTANOATE InChIKey FZXHDWWEDNRATG-JUDMOCROSA-N Marvin 26.1 7 2026-09-18 -PHOSPHATIDYL-MYO-INOSITOL-45-BISPHOSPHA SMILE O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3 -5 Marvin 26.1 7 2026-09-18 -PHOSPHATIDYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H18NO8P 0 Marvin 26.1 7 2026-09-18 -PHOSPHATIDYLETHANOLAMINE-KDO2 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 -PHOSPHATIDYLETHANOLAMINE-KDO2 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-18 -PHOSPHATIDYLETHANOLAMINE-KDO2 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-18 -PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4 -7 Marvin 26.1 7 2026-09-18 -PHOSPHO-ENOL-PYRUVATE SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-18 -PHOSPHO-ENOL-PYRUVATE InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-18 -PHOSPHO-ENOL-PYRUVATE InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -PHOSPHONATE SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-18 -PHOSPHONATE InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-18 -PHOSPHONATE InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHOSPHOPYRUVATE SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 -PHOSPHOPYRUVATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-18 -PHOSPHOPYRUVATE InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -PHOSPHORAMIDATE SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORAMIDATE InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORAMIDATE InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-AMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-AMP InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-AMP InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-ATP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-ATP InChI InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-ATP InChIKey RKNHJBVBFHDXGR-KEOHHSTQSA-I Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-18 -PHOSPHORIBULOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-18 -PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-18 -PHOSPHORYL-CHOLINE SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORYL-CHOLINE InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORYL-CHOLINE InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHOSPHORYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORYL-ETHANOLAMINE InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-18 -PHOSPHORYL-ETHANOLAMINE InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -PHOTINUS-LUCIFERIN InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-18 -PHOTINUS-LUCIFERIN InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -PHTHALATE SMILE [O-]C(=O)c1ccccc1C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-18 -PHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-18 -PHTHALATE InChIKey XNGIFLGASWRNHJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PHTYOSPHINGOSINE-1-P SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO6P -1 Marvin 26.1 7 2026-09-18 -PHTYOSPHINGOSINE-1-P InChI InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 C18H39NO6P -1 Marvin 26.1 7 2026-09-18 -PHTYOSPHINGOSINE-1-P InChIKey AYGOSKULTISFCW-KSZLIROESA-M Marvin 26.1 7 2026-09-18 -PHYTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-18 -PHYTANATE InChI InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-18 -PHYTANATE InChIKey RLCKHJSFHOZMDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PHYTOALEXIN-CMPD SMILE O=C1Oc2cc3occc3cc2C=C1 C11H6O3 0 Marvin 26.1 7 2026-09-18 -PHYTOALEXIN-CMPD InChI InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H C11H6O3 0 Marvin 26.1 7 2026-09-18 -PHYTOALEXIN-CMPD InChIKey ZCCUUQDIBDJBTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PHYTOENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-18 -PHYTOENE InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-18 -PHYTOENE InChIKey YVLPJIGOMTXXLP-KEKOKYSKSA-N Marvin 26.1 7 2026-09-18 -PHYTOL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO C20H40O 0 Marvin 26.1 7 2026-09-18 -PHYTOL InChI InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 C20H40O 0 Marvin 26.1 7 2026-09-18 -PHYTOL InChIKey BOTWFXYSPFMFNR-PYDDKJGSSA-N Marvin 26.1 7 2026-09-18 -PHYTOSPINGOSINE SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-18 -PHYTOSPINGOSINE InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-18 -PHYTOSPINGOSINE InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-18 -PHYTYL-PYROPHOSPHATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 -PHYTYL-PYROPHOSPHATE InChI InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H39O7P2 -3 Marvin 26.1 7 2026-09-18 -PHYTYL-PYROPHOSPHATE InChIKey ITPLBNCCPZSWEU-PYDDKJGSSA-K Marvin 26.1 7 2026-09-18 -PICOLINATE SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -PICOLINATE InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-18 -PICOLINATE InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PINENE SMILE CC1=CC[C@@H]2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-18 -PINENE InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-18 -PINENE InChIKey GRWFGVWFFZKLTI-VEDVMXKPSA-N Marvin 26.1 7 2026-09-18 -PIPERAZINE SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-18 -PIPERAZINE InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-18 -PIPERAZINE InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -PIPERIDINE SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-18 -PIPERIDINE InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-18 -PIPERIDINE InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -PKS15-1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PKS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PLASMENYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C11H20NO7P 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINOL-1 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINOL-1 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINOL-1 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -PLASTOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINONE InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINONE InChIKey FKUYMLZIRPABFK-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -PLASTOQUINONE-9 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINONE-9 InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-18 -PLASTOQUINONE-9 InChIKey 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OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C21H29NO12 1 Marvin 26.1 7 2026-09-18 -POLY-HYDROXYLATED-TETRAKETIDE-PYRONE SMILE OC([*])CC1=CC(O)=CC(=O)O1 C7H7O4 0 Marvin 26.1 7 2026-09-18 -POLY-OH-DEC-N SMILE CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC([O-])=O)O[*] C30H54O7 -1 Marvin 26.1 7 2026-09-18 -POLY-OH-NON-N SMILE CCCCCC[C@H](CC(=O)O[C@H](CCCCCC)CC(=O)O[C@H](CCCCCC)CC([O-])=O)O[*] C27H48O7 -1 Marvin 26.1 7 2026-09-18 -POLYNEURIDINE-ALDEHYDE SMILE COC(=O)[C@@]1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -POLYNEURIDINE-ALDEHYDE InChI InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -POLYNEURIDINE-ALDEHYDE InChIKey BRJNQOSDCDNITN-VDMSZYBVSA-N Marvin 26.1 7 2026-09-18 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InChI=1S/C10H12N5O7P/c11-10-14-7-4(8(17)15-10)12-3-5(16)6-2(21-9(3)13-7)1-20-23(18,19)22-6/h2-3,6,9,12H,1H2,(H,18,19)(H4,11,13,14,15,17)/p-1/t2?,3-,6?,9+/m0/s1 C10H11N5O7P -1 Marvin 26.1 7 2026-09-18 -PRECURSOR-Z InChIKey PWFXLXMPGSLEOZ-QQVWSJFJSA-M Marvin 26.1 7 2026-09-18 -PREGNA-4911-DIENE-320-DIONE SMILE CC(=O)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-18 -PREGNA-4911-DIENE-320-DIONE InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h9,12,16-18H,4-8,10-11H2,1-3H3/t16?,17?,18?,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-18 -PREGNA-4911-DIENE-320-DIONE InChIKey LCXMRSLFWMMCAS-GAYSYORFSA-N Marvin 26.1 7 2026-09-18 -PREGNAN-21-AL SMILE C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@@H]1CC[C@@H]2CC=O C21H34O 0 Marvin 26.1 7 2026-09-18 -PREGNAN-21-AL InChI InChI=1S/C21H34O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h14-19H,3-13H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C21H34O 0 Marvin 26.1 7 2026-09-18 -PREGNAN-21-AL InChIKey UJWPMRYSXHLYMB-XFNFOBRPSA-N Marvin 26.1 7 2026-09-18 -PREGNAN-21-OL SMILE C[C@]12CC[C@H]3[C@@H](CCC4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCO C21H36O 0 Marvin 26.1 7 2026-09-18 -PREGNAN-21-OL InChI InChI=1S/C21H36O/c1-20-12-4-3-5-15(20)6-8-17-18-9-7-16(11-14-22)21(18,2)13-10-19(17)20/h15-19,22H,3-14H2,1-2H3/t15?,16-,17+,18+,19+,20+,21-/m1/s1 C21H36O 0 Marvin 26.1 7 2026-09-18 -PREGNAN-21-OL InChIKey DBMUNIJZUYVPCQ-XFNFOBRPSA-N Marvin 26.1 7 2026-09-18 -PREGNANEDIOL SMILE C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H36O2 0 Marvin 26.1 7 2026-09-18 -PREGNANEDIOL InChI InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1 C21H36O2 0 Marvin 26.1 7 2026-09-18 -PREGNANEDIOL InChIKey YWYQTGBBEZQBGO-BERLURQNSA-N Marvin 26.1 7 2026-09-18 -PREGNENOLONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-18 -PREGNENOLONE InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H32O2 0 Marvin 26.1 7 2026-09-18 -PREGNENOLONE InChIKey ORNBQBCIOKFOEO-QGVNFLHTSA-N Marvin 26.1 7 2026-09-18 -PRENAL SMILE CC(C)=CC=O C5H8O 0 Marvin 26.1 7 2026-09-18 -PRENAL InChI InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3 C5H8O 0 Marvin 26.1 7 2026-09-18 -PRENAL InChIKey SEPQTYODOKLVSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PRENOL SMILE CC(C)=CCO C5H10O 0 Marvin 26.1 7 2026-09-18 -PRENOL InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3 C5H10O 0 Marvin 26.1 7 2026-09-18 -PRENOL InChIKey ASUAYTHWZCLXAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PREPHENATE SMILE O[C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H8O6 -2 Marvin 26.1 7 2026-09-18 -PREPHENATE InChI InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/p-2/t6-,10+ C10H8O6 -2 Marvin 26.1 7 2026-09-18 -PREPHENATE InChIKey FPWMCUPFBRFMLH-XGAOUMNUSA-L Marvin 26.1 7 2026-09-18 -PRISTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -PRISTANATE InChI InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -PRISTANATE InChIKey PAHGJZDQXIOYTH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PRO SMILE [O-]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -PRO InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-18 -PRO InChIKey ONIBWKKTOPOVIA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -PRO-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -PROCLAVAMINATE SMILE [NH3+]CC[C@@H](O)[C@H](N1CCC1=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -PROCLAVAMINATE InChI InChI=1S/C8H14N2O4/c9-3-1-5(11)7(8(13)14)10-4-2-6(10)12/h5,7,11H,1-4,9H2,(H,13,14)/t5-,7+/m1/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-18 -PROCLAVAMINATE InChIKey NMCINKPVAOXDJH-VDTYLAMSSA-N Marvin 26.1 7 2026-09-18 -PROCOLLAGEN-3-HYDROXY-L-PROLINE SMILE OC1CCN([*])[C@@H]1C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -PROCOLLAGEN-5-GALACTOSYLOXY-L-LYSINE SMILE [NH3+]C[C@@H](CC[C@H]([NH2+][*])C([*])=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C12H24N2O7 2 Marvin 26.1 7 2026-09-18 -PROCOLLAGEN-5-HYDROXY-L-LYSINE SMILE [NH3+]C[C@H](O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -PROCOLLAGEN-L-LYSINE SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -PROCOLLAGEN-L-PROLINE SMILE [*]N1CCC[C@H]1C([*])=O C5H7NO 0 Marvin 26.1 7 2026-09-18 -PROGESTERONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O2 0 Marvin 26.1 7 2026-09-18 -PROGESTERONE InChI 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InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O17P3S -5 Marvin 26.1 7 2026-09-18 -PROPIONYL-COA InChIKey QAQREVBBADEHPA-IEXPHMLFSA-I Marvin 26.1 7 2026-09-18 -PROPIONYL-P SMILE CCC(=O)OP([O-])([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-18 -PROPIONYL-P InChI InChI=1S/C3H7O5P/c1-2-3(4)8-9(5,6)7/h2H2,1H3,(H2,5,6,7)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-18 -PROPIONYL-P InChIKey FMNMEQSRDWIBFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PROPIONYL_ADENYLATE SMILE CCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H18N5O8P 0 Marvin 26.1 7 2026-09-18 -PROPIONYL_ADENYLATE InChI InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 C13H18N5O8P 0 Marvin 26.1 7 2026-09-18 -PROPIONYL_ADENYLATE InChIKey ZGNGGJLVZZHLQM-ZRFIDHNTSA-N Marvin 26.1 7 2026-09-18 -PROSTAGLANDIN-H2 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-18 -PROSTAGLANDIN-H2 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-18 -PROSTAGLANDIN-H2 InChIKey YIBNHAJFJUQSRA-YNNPMVKQSA-M Marvin 26.1 7 2026-09-18 -PROT-CYS SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -PROTEIN-C-TERMINAL-S-ETC-CYSTEINE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C20H32N2O3S 0 Marvin 26.1 7 2026-09-18 -PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE SMILE COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H]([*])[NH2+][*] C21H35N2O3S 1 Marvin 26.1 7 2026-09-18 -PROTEIN-L-BETA-ISOASPARTATES SMILE [O-]C(=O)C(CC([*])=O)[NH2+][*] C4H5NO3 0 Marvin 26.1 7 2026-09-18 -PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS SMILE COC(=O)C(CC([*])=O)N[*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 -PROTEIN-L-CITRULLINE SMILE NC(=O)NCCC[C@H]([NH2+][*])C([*])=O C6H12N3O2 1 Marvin 26.1 7 2026-09-18 -PROTEIN-LIPOYLLYSINE SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C([*])=O C14H25N2O2S2 1 Marvin 26.1 7 2026-09-18 -PROTEIN-N-SAMP-LYSINE SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 -PROTEIN-N-UBIQUITYL-LYSINE SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 -PROTEIN-S-HYDROXY-CYSTEINE SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2S 1 Marvin 26.1 7 2026-09-18 -PROTOAPHIN-AGLUCONE SMILE CC1OC(C)C2=C(C1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2C(O)C(C)OC(C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-18 -PROTOAPHIN-AGLUCONE InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1 C30H27O11 -1 Marvin 26.1 7 2026-09-18 -PROTOAPHIN-AGLUCONE InChIKey KLZOEWZFKUESNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PROTOHEME SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 -PROTOHEME InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-18 -PROTOHEME InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-18 -PROTOPINE SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-18 -PROTOPINE InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-18 -PROTOPINE InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PROTOPORPHYRINOGEN SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -PROTOPORPHYRINOGEN InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-18 -PROTOPORPHYRINOGEN InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PROTOPORPHYRIN_IX SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 -PROTOPORPHYRIN_IX InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-18 -PROTOPORPHYRIN_IX InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-18 -PRPP SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 -PRPP InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-18 -PRPP InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-18 -PSEUDOCUMENE SMILE Cc1ccc(C)c(C)c1 C9H12 0 Marvin 26.1 7 2026-09-18 -PSEUDOCUMENE InChI InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-18 -PSEUDOCUMENE InChIKey GWHJZXXIDMPWGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PSEUDOTROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 -PSEUDOTROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-18 -PSEUDOTROPINE InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-18 -PSEUDOURIDINE-5-P SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 -PSEUDOURIDINE-5-P InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-18 -PSEUDOURIDINE-5-P InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-18 -PSICOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -PSICOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -PSICOSE InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-18 -PSICOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -PSICOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-18 -PSICOSELYSINE InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-18 -PSYCHOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-18 -PSYCHOSINE InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-18 -PSYCHOSINE InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-18 -PTEROATE SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-18 -PTEROATE InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-18 -PTEROATE InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PTEROCARPANS SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2([*])Oc3c(c([*])c([*])c([*])c3[*])C12[*] C15HO2 0 Marvin 26.1 7 2026-09-18 -PTS-I-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -PTS-I-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -PTSH-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3O 1 Marvin 26.1 7 2026-09-18 -PTSH-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -PTSI-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3O 1 Marvin 26.1 7 2026-09-18 -PTSI-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -PURINE SMILE c1nc2cncnc2[nH]1 C5H4N4 0 Marvin 26.1 7 2026-09-18 -PURINE InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) C5H4N4 0 Marvin 26.1 7 2026-09-18 -PURINE InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PUROMYCIN SMILE COc1ccc(CC([NH3+])C([O-])=N[C@H]2[C@H](CO)O[C@@H]([C@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 -PUROMYCIN InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16-,18-,22-/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-18 -PUROMYCIN InChIKey RXWNCPJZOCPEPQ-IILKTRGOSA-N Marvin 26.1 7 2026-09-18 -PUTRESCINE SMILE [NH3+]CCCC[NH3+] C4H14N2 2 Marvin 26.1 7 2026-09-18 -PUTRESCINE InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 C4H14N2 2 Marvin 26.1 7 2026-09-18 -PUTRESCINE InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -PYL-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -PYOCYANINE-RED SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-18 -PYOCYANINE-RED InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-18 -PYOCYANINE-RED InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRAZINAMIDE SMILE OC(=N)c1cnccn1 C5H5N3O 0 Marvin 26.1 7 2026-09-18 -PYRAZINAMIDE InChI InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C5H5N3O 0 Marvin 26.1 7 2026-09-18 -PYRAZINAMIDE InChIKey IPEHBUMCGVEMRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRAZINOIC-ACID SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -PYRAZINOIC-ACID InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-18 -PYRAZINOIC-ACID InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PYRAZOLE SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-18 -PYRAZOLE InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-18 -PYRAZOLE InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRAZOLIDINE SMILE C1CNNC1 C3H8N2 0 Marvin 26.1 7 2026-09-18 -PYRAZOLIDINE InChI InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2 C3H8N2 0 Marvin 26.1 7 2026-09-18 -PYRAZOLIDINE InChIKey USPWKWBDZOARPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRIDINE SMILE c1ccncc1 C5H5N 0 Marvin 26.1 7 2026-09-18 -PYRIDINE InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H C5H5N 0 Marvin 26.1 7 2026-09-18 -PYRIDINE InChIKey JUJWROOIHBZHMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRIDOXAL SMILE Cc1ncc(CO)c(C=O)c1O C8H9NO3 0 Marvin 26.1 7 2026-09-18 -PYRIDOXAL InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-18 -PYRIDOXAL InChIKey RADKZDMFGJYCBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRIDOXAL_PHOSPHATE SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -PYRIDOXAL_PHOSPHATE InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-18 -PYRIDOXAL_PHOSPHATE InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE-5P InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-18 -PYRIDOXAMINE-5P InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PYRIDOXINE SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-18 -PYRIDOXINE InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-18 -PYRIDOXINE InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRIDOXINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-18 -PYRIDOXINE-5P InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-18 -PYRIDOXINE-5P InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PYRIMIDINE-5-NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C[NH+]=CC=C1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-18 -PYRIMIDINE-5-NUCLEOTIDE InChI InChI=1S/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,6-9,12-13H,4-5H2,(H2,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-18 -PYRIMIDINE-5-NUCLEOTIDE InChIKey IMMVEDGQFAPQQH-FNCVBFRFSA-M Marvin 26.1 7 2026-09-18 -PYRIMIDINE-RING SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 -PYRIMIDINE-RING InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 -PYRIMIDINE-RING InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYROGALLOL SMILE Oc1cccc(O)c1O C6H6O3 0 Marvin 26.1 7 2026-09-18 -PYROGALLOL InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-18 -PYROGALLOL InChIKey WQGWDDDVZFFDIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -PYRROLE-2-CARBOXYLATE SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 -PYRROLE-2-CARBOXYLATE InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-18 -PYRROLE-2-CARBOXYLATE InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -PYRROLIDINE SMILE C1CC[NH2+]C1 C4H10N 1 Marvin 26.1 7 2026-09-18 -PYRROLIDINE InChI InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1 C4H10N 1 Marvin 26.1 7 2026-09-18 -PYRROLIDINE InChIKey RWRDLPDLKQPQOW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -PYRROLINE-HYDROXY-CARBOXYLATE SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -PYRROLINE-HYDROXY-CARBOXYLATE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-18 -PYRROLINE-HYDROXY-CARBOXYLATE InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-18 -PYRUVATE SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-18 -PYRUVATE InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-18 -PYRUVATE InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Palmitoleoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PS 0 Marvin 26.1 7 2026-09-18 -Palmitoleoyl-lipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 -Palmitoleoyl-phospholipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-DL-carnitine SMILE CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-DL-carnitine InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 C23H45NO4 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-DL-carnitine InChIKey XOMRRQXKHMYMOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Palmitoyl-PKS2 SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -Palmitoyl-lipid SMILE CCCCCCCCCCCCCCCC([*])=O C16H31O 0 Marvin 26.1 7 2026-09-18 -Paramylon SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16 0 Marvin 26.1 7 2026-09-18 -Partially-Acetylated-Chitosans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1[*] C34H61N5O21 2 Marvin 26.1 7 2026-09-18 -PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Pectin SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17 0 Marvin 26.1 7 2026-09-18 -PedD-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PedF-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PedF-intermediate-1 SMILE C[C@H]1O[C@@](O)(CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C26H43N4O12PS 0 Marvin 26.1 7 2026-09-18 -PedF-intermediate-2 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H](O)C[C@@H](O)C(C)(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C34H57N4O14PS 0 Marvin 26.1 7 2026-09-18 -PedF-intermediate-3 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H]2C[C@@H](O)C(C)(C)C(C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O2)CC(=C)[C@H]1C C36H61N4O15PS 0 Marvin 26.1 7 2026-09-18 -PedI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PedI-intermediate-1 SMILE C[C@@H](O)[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PS 0 Marvin 26.1 7 2026-09-18 -PedI-intermediate-2 SMILE C[C@@H](O)[C@H](C)C(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H39N3O13PS -1 Marvin 26.1 7 2026-09-18 -PedI-intermediate-3 SMILE C[C@@H](O)[C@H](C)C(\CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H37N3O12PS -1 Marvin 26.1 7 2026-09-18 -PedI-intermediate-4 SMILE C[C@@H](O)[C@H](C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PS 0 Marvin 26.1 7 2026-09-18 -PedI-intermediate-5 SMILE C[C@H]1O[C@@](O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C24H40N3O11PS 0 Marvin 26.1 7 2026-09-18 -PedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Pentapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H12N5O6 0 Marvin 26.1 7 2026-09-18 -Pentitols SMILE OCC(O)C(O)C(O)CO C5H12O5 0 Marvin 26.1 7 2026-09-18 -Pentitols InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 C5H12O5 0 Marvin 26.1 7 2026-09-18 -Pentitols InChIKey HEBKCHPVOIAQTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Pep-Ile-or-Leu-or-Val-Phe-Gly-His SMILE [O-]C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C21H25N7O6 1 Marvin 26.1 7 2026-09-18 -Pep-Ile-or-Leu-or-Val-Phe-Gly-His-Asp SMILE [O-]C(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C27H31N9O9 1 Marvin 26.1 7 2026-09-18 -PepB-Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Peptidase-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Peptide-3-hydroxy-L-Aspartates SMILE OC([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4 0 Marvin 26.1 7 2026-09-18 -Peptide-C-terminal-Glycines SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Peptide-Holder-Alternative SMILE [NH3+][C@@H]([*])C([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -Peptide-N-terminal-L-Ala-g-D-Glu-Lys SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]([*])C([*])=O)C([O-])=O C16H28N5O6 1 Marvin 26.1 7 2026-09-18 -Peptide-Peptidoglycan-NAcMur SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20 -1 Marvin 26.1 7 2026-09-18 -Peptide-With-YG SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)NCC([*])=O)cc1 C13H15N3O4 1 Marvin 26.1 7 2026-09-18 -Peptide-containing-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -Peptide-containing-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N4O3 2 Marvin 26.1 7 2026-09-18 -Peptide-containing-Lysine-or-Arginines SMILE [*]CCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C9H13N3O3 1 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3 1 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([O-])=O C4H5NO4 -1 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Glycine SMILE [O-]C(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H6N2O3 0 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-L-alanine SMILE C[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C5H8N2O3 0 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3 1 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Lysine-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N7O4 2 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Lysine-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N5O4 2 Marvin 26.1 7 2026-09-18 -Peptide-with-C-terminal-Lysine-or-Arginine SMILE [O-]C(=O)[C@H](CCC[*])NC(=O)[C@H]([*])[NH2+][*] C7H11N2O3 0 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Alanine SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Aspartate SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Cysteine SMILE [NH3+][C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C5H9N2O2S 1 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Leucine SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -Peptide-with-N-terminal-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N3O2 2 Marvin 26.1 7 2026-09-18 -Peptide-with-internal-arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N6O3 2 Marvin 26.1 7 2026-09-18 -Peptide-with-internal-glycine SMILE [*][NH2+][C@@H]([*])C(=O)NCC(=O)N[C@@H]([*])C([*])=O C6H8N3O3 1 Marvin 26.1 7 2026-09-18 -Peptide-with-penultimate-Glycine SMILE [O-]C(=O)[C@H]([*])NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C6H8N3O4 0 Marvin 26.1 7 2026-09-18 -Peptides SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Peptides-holder SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2 0 Marvin 26.1 7 2026-09-18 -Peptides-with-Lys-Arg-bond SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N8O4 3 Marvin 26.1 7 2026-09-18 -Peptides-with-Lys-Lys-bond SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N6O4 3 Marvin 26.1 7 2026-09-18 -Peptides-with-pro-in-3rd-position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@@H]([*])C([*])=O C11H15N4O4 1 Marvin 26.1 7 2026-09-18 -Peptidoglyan-DAP-5peptide-segment SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H62N8O22 -2 Marvin 26.1 7 2026-09-18 -Peptidoglycan-DD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCCC([*])NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C127H201N14O43P2 -4 Marvin 26.1 7 2026-09-18 -Peptidoglycan-Dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H126N16O39 -2 Marvin 26.1 7 2026-09-18 -Peptidoglycan-GlcNAC SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20 -1 Marvin 26.1 7 2026-09-18 -Peptidoglycan-LD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([*])NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C69H106N13O35 -2 Marvin 26.1 7 2026-09-18 -Peptidoglycan-Monomer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H64N8O20 -1 Marvin 26.1 7 2026-09-18 -Peptidoglycan-With-Cle-Pentagly-Bridges SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C95H155N27O46 0 Marvin 26.1 7 2026-09-18 -Peptidoglycan-With-Cleaved-Nac SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H]([*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)[C@H]1NC(C)=O C82H129N6O21P2 -4 Marvin 26.1 7 2026-09-18 -Peptidoglycan-dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H214N16O45P2 -4 Marvin 26.1 7 2026-09-18 -Peptidoglycan-tetrapeptides SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C([O-])=O)C([O-])=O C17H30N5O7 0 Marvin 26.1 7 2026-09-18 -Peptidoglycan-with-DAP-pentapeptide SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -Peptidoglycan-with-DAP-pentapeptide InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75+,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-18 -Peptidoglycan-with-DAP-pentapeptide InChIKey OXJNZXDFVLDLEI-SCFQAJETSA-C Marvin 26.1 7 2026-09-18 -Peptidoglycan-with-L-lysine-pentapeptide SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H215N16O45P2 -4 Marvin 26.1 7 2026-09-18 -Peptidoglycans SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H124N16O39 -2 Marvin 26.1 7 2026-09-18 -Peptidyl-Carrier-Protein-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Peptidyl-Dipeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 -Peptidyl-Dipeptidase-B-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 -Peptidyl-Dipeptidase-Dcp-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4 0 Marvin 26.1 7 2026-09-18 -Peptidyl-Form-Lipoprotein-N-terminus SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C12H15N3O7S 1 Marvin 26.1 7 2026-09-18 -Perillyl-Alcohols SMILE CC(=C)C1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-18 -Perillyl-Alcohols InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 C10H16O 0 Marvin 26.1 7 2026-09-18 -Perillyl-Alcohols InChIKey NDTYTMIUWGWIMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Perillyl-CoA SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -Perillyl-CoA InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-18 -Perillyl-CoA InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-18 -Peroxides SMILE [*]OO[*] O2 0 Marvin 26.1 7 2026-09-18 -Persulfurated-L-cysteine-desulfurases SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Perthiols SMILE SS[*] HS2 0 Marvin 26.1 7 2026-09-18 -Petrosel-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -Petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PS 0 Marvin 26.1 7 2026-09-18 -Phe-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccccc1 C23H36N4O9PS 1 Marvin 26.1 7 2026-09-18 -Phenolcarboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H51O6 -1 Marvin 26.1 7 2026-09-18 -Phenolic-Donors SMILE Oc1ccc([*])cc1 C6H5O 0 Marvin 26.1 7 2026-09-18 -Phenolphthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H58O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiocerol-B SMILE CO[C@H](C)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H55O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolenone SMILE C\C(=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H49O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H52O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolenone-B SMILE CC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H50O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolone SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H51O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H54O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(C)=O C30H52O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiotriol SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)[C@H](O)C[*] C30H53O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiotriol-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4 0 Marvin 26.1 7 2026-09-18 -Phenolphthiotriol-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H54O4 0 Marvin 26.1 7 2026-09-18 -Phenols SMILE Oc1c([*])c([*])c([*])c([*])c1[*] C6HO 0 Marvin 26.1 7 2026-09-18 -Phenothiazines SMILE N1c2ccccc2Sc2ccccc12 C12H9NS 0 Marvin 26.1 7 2026-09-18 -Phenothiazines InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H C12H9NS 0 Marvin 26.1 7 2026-09-18 -Phenothiazines InChIKey WJFKNYWRSNBZNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Phenoxyl-rad-of-phenolic-donors SMILE [O]c1ccc([*])cc1 C6H4O 0 Marvin 26.1 7 2026-09-18 -Phenyl-Acetates SMILE CC(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C8H3O2 0 Marvin 26.1 7 2026-09-18 -Phenyl-cobamides SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4\C(=C/C5=N/C(=C(C)\C6=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[CoH--]34[*])/[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C59H86CoN11O15P 0 Marvin 26.1 7 2026-09-18 -Phenylalkanoates SMILE OC(=O)[*]Cc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-18 -Phenylalkanoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]Cc1ccccc1 C29H39N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Phosphatase-2A-leucine SMILE CC(C)C[C@H]([NH2+][*])C([O-])=O C6H12NO2 0 Marvin 26.1 7 2026-09-18 -Phosphatase-2A-leucine-methyl-ester SMILE COC(=O)[C@H](CC(C)C)[NH2+][*] C7H15NO2 1 Marvin 26.1 7 2026-09-18 -Phosphatidyl-myo-inositol-6-acyl-mannose SMILE O[C@H]1[C@H](O)[C@@H](COC([*])=O)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]1O C18H25O19P -1 Marvin 26.1 7 2026-09-18 -Phosphatidyl-myo-inositol-Man-6-acyl-Man SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C24H35O24P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-32-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-32-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-34-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-34-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-34-2 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-34-3 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-34-4 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylglycerols-40-8 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10P -1 Marvin 26.1 7 2026-09-18 -Phosphatidylinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13P -1 Marvin 26.1 7 2026-09-18 -Phosphinates SMILE [O-]P([*])=O HO2P -1 Marvin 26.1 7 2026-09-18 -Phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3COP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H39O24P -2 Marvin 26.1 7 2026-09-18 -Phospho-erythrulosamine-lysine-protein SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 -Phosphoacetylglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Phosphoacetylglucosamine-Mutase-P SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Phosphocholine-Glycoconjugates SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4P 0 Marvin 26.1 7 2026-09-18 -Phosphocholine-Lipopolysaccahrides SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4P 0 Marvin 26.1 7 2026-09-18 -Phosphoglucomutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Phosphoglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Phosphoglycerides SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 -Phospholipid-Cis-Olefinic-Fatty-Acids SMILE CC\C=C/CCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-Cyclopropane-Fatty-Acids SMILE CCC1CC1CCCCCCCC([*])=O C13H23O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-Oleate SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-Trans-Olefinic-Fatty-Acids SMILE CC\C=C\CCCCCCCC([*])=O C12H21O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-cis-vaccenate SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-elaidate SMILE CCCCCCCC\C=C\CCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-palmitelaidate SMILE CCCCCC\C=C\CCCCCCCC([*])=O C16H29O 0 Marvin 26.1 7 2026-09-18 -Phospholipid-trans-vaccenate SMILE CCCCCC\C=C\CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Phospholipids SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8P -1 Marvin 26.1 7 2026-09-18 -Phosphomannans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@H](OP([O-])(=O)O[*])[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H61O34P -1 Marvin 26.1 7 2026-09-18 -Phosphorylated-Caldesmon-Proteins SMILE [O-][P](=O)(=O)O* HO4P -1 Marvin 26.1 7 2026-09-18 -Phosphorylated-Phosphoglucosamine-Mutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Phosphorylated-beta-phosphoglucomutase SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6P -1 Marvin 26.1 7 2026-09-18 -Phosphorylated-phosphoglucomutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Phosphoserines SMILE [NH3+]C(COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -Phosphoserines InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO6P -2 Marvin 26.1 7 2026-09-18 -Phosphoserines InChIKey BZQFBWGGLXLEPQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PhsA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PhsB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PhsC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Phthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H49O2 -1 Marvin 26.1 7 2026-09-18 -Phthioceranyl-CoA SMILE C[C@H](C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*] C47H81N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Phthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H57O3 0 Marvin 26.1 7 2026-09-18 -Phthiocerol-B SMILE COC(C)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C27H55O3 0 Marvin 26.1 7 2026-09-18 -Phthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H54O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H51O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolenone-B SMILE CC(=O)C(\C)=C\CCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C26H49O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolenones SMILE C\C(=C/CCCC(O)CC(O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H48O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H53O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(C)=O C26H51O3 0 Marvin 26.1 7 2026-09-18 -Phthiodiolones SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H50O3 0 Marvin 26.1 7 2026-09-18 -Phthiotriols SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])[C@H](O)C[*] C26H52O3 0 Marvin 26.1 7 2026-09-18 -Phthiotriols-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H55O3 0 Marvin 26.1 7 2026-09-18 -Phthiotriols-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C26H53O3 0 Marvin 26.1 7 2026-09-18 -Phycocyanobilins SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycocyanobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycocyanobilins InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 -Phycoerythrobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycoerythrobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26+/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycoerythrobilins InChIKey IGJXAXFFKKRFKU-KIDFMOEESA-K Marvin 26.1 7 2026-09-18 -Phycourobilins SMILE CCC1=C(C)C(O)=N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycourobilins InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15-/t26-,27+/m1/s1 C33H39N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycourobilins InChIKey KDCCOOGTVSRCHX-YYVBKQGDSA-K Marvin 26.1 7 2026-09-18 -Phycoviolobilins SMILE CCC1=C(C)C(=CC2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycoviolobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13?,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-18 -Phycoviolobilins InChIKey TXDMUDAXGMSXPS-BXLPSJFGSA-K Marvin 26.1 7 2026-09-18 -Phytoceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C19H37NO4 0 Marvin 26.1 7 2026-09-18 -Phytochromobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -Phytochromobilins InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-18 -Phytochromobilins InChIKey DKMLMZVDTGOEGU-UAWLBFNISA-K Marvin 26.1 7 2026-09-18 -Phytosphingosines SMILE [NH3+][C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H39NO3 1 Marvin 26.1 7 2026-09-18 -Pi SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -Pi InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -Pi InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -PigG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PigG-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -PigG-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PigH-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -PigJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PigJ-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -Pimeloyl-ACP-methyl-esters SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PS 0 Marvin 26.1 7 2026-09-18 -Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PS -1 Marvin 26.1 7 2026-09-18 -Pivaloyl-AprA SMILE CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PS 0 Marvin 26.1 7 2026-09-18 -Plant-Arabinogalactans-I SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C39H64O33 0 Marvin 26.1 7 2026-09-18 -Plant-Arabinogalactans-II SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H](O[*])[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C49H80O41 0 Marvin 26.1 7 2026-09-18 -Plant-Ceramide-Phosphate SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H37NO6P -2 Marvin 26.1 7 2026-09-18 -Plant-Ceramides-I SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -Plant-Ceramides-II SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3 0 Marvin 26.1 7 2026-09-18 -Plant-Ceramides-III SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4 0 Marvin 26.1 7 2026-09-18 -Plant-Ceramides-IV SMILE CCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4 0 Marvin 26.1 7 2026-09-18 -Plant-ceramides-V SMILE CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)[*] C20H40NO5 0 Marvin 26.1 7 2026-09-18 -Plasmalogens SMILE [O-]P(=O)(O[*])OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7P -1 Marvin 26.1 7 2026-09-18 -Plasmanyl-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H](COC[*])OC([*])=O C5H7O7P -1 Marvin 26.1 7 2026-09-18 -Plasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7P 0 Marvin 26.1 7 2026-09-18 -Plastocyanin-Reduced SMILE [*][*][Cu+]([*][*])([*][*])[*][*] Cu 1 Marvin 26.1 7 2026-09-18 -Plastocyanins SMILE [*][*][Cu]([*][*])([*][*])[*][*] Cu 0 Marvin 26.1 7 2026-09-18 -Plastoquinols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-18 -Plastoquinols InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-18 -Plastoquinols InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -PltL-Cl-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)[nH]1 C19H28ClN4O9PS 0 Marvin 26.1 7 2026-09-18 -PltL-Cl2-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Cl)c(Cl)[nH]1 C19H27Cl2N4O9PS 0 Marvin 26.1 7 2026-09-18 -PltL-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -PltL-Pre-Pyoluteorin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(=O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H35Cl2N4O12PS 0 Marvin 26.1 7 2026-09-18 -PltL-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PmsG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Poly-3-hydroxyoctanoate SMILE CCCCC[C@H](CC(=O)O[C@H](CCCCC)CC(=O)O[C@H](CCCCC)CC([O-])=O)O[*] C24H42O7 -1 Marvin 26.1 7 2026-09-18 -Poly-6-Phosphogluco-Maltodextrins SMILE OC1O[C@H](CO[*])[C@@H](O[C@H]2O[C@H](CO[*])[C@@H](O[C@H]3O[C@H](CO[*])[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C18H28O15 0 Marvin 26.1 7 2026-09-18 -Poly-A-Tails SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3 -2 Marvin 26.1 7 2026-09-18 -Poly-ADP-Riboses SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@@H](O[*])[C@H](O)[C@@H]4O)O[C@H]3n3cnc4c(N)[nH+]cnc34)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C45H59N15O40P6 -4 Marvin 26.1 7 2026-09-18 -Poly-Gamma-D-Glutamate SMILE [O-]C(=O)[C@H]([*])CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 -Poly-Gamma-Glutamates SMILE [O-]C(=O)C([*])CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 -Poly-Gamma-Glutamylcysteine-Glycines SMILE [O-]C(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C18H26N5O10S2 -2 Marvin 26.1 7 2026-09-18 -Poly-Gamma-L-Glutamate SMILE [O-]C(=O)[C@@H]([*])CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12 -4 Marvin 26.1 7 2026-09-18 -Poly-Hydroxybutyrate SMILE C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O)O[*] C12H18O7 -1 Marvin 26.1 7 2026-09-18 -Poly-Ribosyl-Ribitol-P SMILE OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[*])O[C@@H]2CO)[C@H](O)[C@@H]1O C20H37O23P2 -2 Marvin 26.1 7 2026-09-18 -Poly-beta-D-Mannuronate SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C30H35O31 -5 Marvin 26.1 7 2026-09-18 -Polyhydroxyalkanoates SMILE [O-]C(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])O[*] C9H9O7 -1 Marvin 26.1 7 2026-09-18 -Polyisoprenyl-Diphosphates SMILE C\C(C[*])=C/COP([O-])(=O)OP(O)([O-])=O C5H9O7P2 -2 Marvin 26.1 7 2026-09-18 -Polyisoprenyl-Monophosphates SMILE C\C(C[*])=C/COP([O-])([O-])=O C5H8O4P -2 Marvin 26.1 7 2026-09-18 -Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Polyketide-synthase-PKS13 SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Polymannose-GlcNAc SMILE CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]2O)[C@@H]1O C14H23NO11 0 Marvin 26.1 7 2026-09-18 -Polymannuronates SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C24H28O25 -4 Marvin 26.1 7 2026-09-18 -Polynucleotide-No-3P SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H19O16P3 -3 Marvin 26.1 7 2026-09-18 -Polynucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H19O16P3 -3 Marvin 26.1 7 2026-09-18 -Polyphosphates SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([*])=O HO9P3 -3 Marvin 26.1 7 2026-09-18 -Polyprenyl-Mannosyl-Phosphates SMILE C\C(C[*])=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C11H19O9P -1 Marvin 26.1 7 2026-09-18 -Polysaccharides SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Polysaccharides-mannuronate-residues SMILE O[C@@H]1[C@H](O)C(O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -Polysaccharides-with-L-guluronates SMILE O[C@@H]1[C@H](O)C(O[*])O[C@H]([C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -Pombe-galactomannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](COC4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H]3OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C42H70O36 0 Marvin 26.1 7 2026-09-18 -Pombe-pyruvoyl-galactomannans SMILE C[C@]1(OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)O[C@@H]4OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C45H71O38 -1 Marvin 26.1 7 2026-09-18 -Porphyran-With-Anhydrogalactose-Residues SMILE COC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H]5CO[C@@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C25H38O19 0 Marvin 26.1 7 2026-09-18 -Porphyrans SMILE COC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]3O)O[C@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1O C25H39O23S -1 Marvin 26.1 7 2026-09-18 -Porphyrins SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-18 -Porphyrins InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-18 -Porphyrins InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-18 -PpsAE-PKS-Protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -PqqA-Proteins SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CCC([O-])=O)[NH2+][*])C([*])=O)cc1 C20H22N5O8 0 Marvin 26.1 7 2026-09-18 -PqqA-Proteins-with-linked-Glu-Tyr SMILE Oc1ccc2C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CC(C([O-])=O)c1c2)[NH2+][*])C([*])=O C20H20N5O8 0 Marvin 26.1 7 2026-09-18 -PqsC SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -PqsC-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -PqsD SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -PqsD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Pre-Mitomycin-C-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2[C@@H](CO)[C@@H](O)[C@H]3[NH2+][C@H]3CNc2c1 C27H41N5O12PS 1 Marvin 26.1 7 2026-09-18 -Pre-Mycobactin SMILE CC1OC(=NC1C(=O)NC(CCCCN(O)C(=O)\C=C\CCCCCCCCCC[*])C(=O)OCCC(=O)NC1CCCCN(O)C1=O)c1ccccc1O C39H58N5O10 0 Marvin 26.1 7 2026-09-18 -Pre-mRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 -Pre-mRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 -Pre-mRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3 -2 Marvin 26.1 7 2026-09-18 -Pre-tRNA-3-prime-half-molecules SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7P -1 Marvin 26.1 7 2026-09-18 -Pre-tRNA-3-prime-half-molecules-5P SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -Pre-tRNA-5-prime-half-molecules SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2 -2 Marvin 26.1 7 2026-09-18 -Pre-tRNA-5-prime-half-molecules-2P SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Primary-Aliphatic-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -Primary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC[*] CH2O4S -1 Marvin 26.1 7 2026-09-18 -Primary-Amides SMILE NC([*])=O CH2NO 0 Marvin 26.1 7 2026-09-18 -Primary-Amines SMILE [NH3+]C[*] CH5N 1 Marvin 26.1 7 2026-09-18 -Primary-Nitroalkanes SMILE [O-][N+]([*])=O NO2 0 Marvin 26.1 7 2026-09-18 -Pro-tRNA-2-O-MeCytidine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Pro-tRNA-2-O-MeCytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Pro-tRNA-Cytidine4 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Pro-tRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -Proansamitocin-intermediate-PKS SMILE CO\C(=C/C=C/C(C)Cc1cc(N)cc(O)c1)C(=O)CC(O)C(C)\C=C(/C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H59N4O14PS 0 Marvin 26.1 7 2026-09-18 -Prolipoprotein-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Prolyl-PCP-AprL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -Prolyltripeptides SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C9H13N3O4 0 Marvin 26.1 7 2026-09-18 -Propanoyl-ACP SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -Propanoyl-SpnA SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PS 0 Marvin 26.1 7 2026-09-18 -Propionyl-CoA-CO2-ligases SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4S 0 Marvin 26.1 7 2026-09-18 -Prot-1-hydroxy-2-oxopropylalanine SMILE OCC(=O)C[C@H]([NH2+][*])C([*])=O C5H8NO3 1 Marvin 26.1 7 2026-09-18 -Prot-Alanines SMILE C[C@H]([NH2+][*])C([*])=O C3H6NO 1 Marvin 26.1 7 2026-09-18 -Prot-Glycinamides SMILE NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H8N3O2 1 Marvin 26.1 7 2026-09-18 -Protein-2-amino-5-hydroxy-6-oxohexanoate SMILE OC(CC[C@H]([NH2+][*])C([*])=O)C=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 -Protein-2-amino-6-oxohexanoate SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2 1 Marvin 26.1 7 2026-09-18 -Protein-3-Hydroxy-L-Arginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 -Protein-3-O-Ubiquitinyl-L-threonine SMILE C[C@@H](OC(=O)C[NH2+][*])[C@H]([NH2+][*])C([*])=O C6H11N2O3 2 Marvin 26.1 7 2026-09-18 -Protein-3-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1CC([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -Protein-3S-hydroxy-L-lysine SMILE [NH3+]CCC[C@H](O)[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -Protein-5-hydroxy-L-lysine SMILE [NH3+]CC(O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2 2 Marvin 26.1 7 2026-09-18 -Protein-6-N-octanoyl-lysine SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-Aggregates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Protein-Ala-2N-2S-Acetate SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](S)C([O-])=O C5H9N2O3S 0 Marvin 26.1 7 2026-09-18 -Protein-Ala-Ser-Gly SMILE C[C@H]([NH2+][*])C(=O)NC(CO)C(=O)NCC([*])=O C8H14N3O4 1 Marvin 26.1 7 2026-09-18 -Protein-Ala-ThiaGlu SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](SCC([O-])=O)C([O-])=O C7H10N2O5S -1 Marvin 26.1 7 2026-09-18 -Protein-Amino-Acids SMILE [*][NH2+]C([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -Protein-Arginine-Aminocarbinol SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 -Protein-Arginine-Imidazolidine SMILE CC1(O)[NH+]=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1O C9H18N4O3 2 Marvin 26.1 7 2026-09-18 -Protein-Arginine-MGH1 SMILE CC1N=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1=O C9H15N4O2 1 Marvin 26.1 7 2026-09-18 -Protein-Arginine-Phosphates SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4P 0 Marvin 26.1 7 2026-09-18 -Protein-C-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3 1 Marvin 26.1 7 2026-09-18 -Protein-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 -Protein-Cysteine-Hemithioacetal SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3S 1 Marvin 26.1 7 2026-09-18 -Protein-D-amino-Acids SMILE [*][NH2+][C@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -Protein-D-serines SMILE OC[C@@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Protein-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -Protein-Dithiols SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Protein-GalNAc-GlcNAc-D-Man-6P-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20P -1 Marvin 26.1 7 2026-09-18 -Protein-GalNAc-GlcNAc-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17 1 Marvin 26.1 7 2026-09-18 -Protein-GlcNAc-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12 1 Marvin 26.1 7 2026-09-18 -Protein-Glutamates SMILE [O-]C(=O)CCC([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Protein-Glycines SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -Protein-His-FADH2 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(Nc2cc1Cn1cncc1C[C@H]([NH2+][*])C([*])=O)C(=O)NC(=O)N3 C33H40N12O16P2 0 Marvin 26.1 7 2026-09-18 -Protein-His-FIN5O SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(C(=O)NC(=O)[N-]3)[N+](=O)c2cc1Cn1c[nH+]cc1C[C@H]([NH2+][*])C([*])=O C33H39N12O17P2 1 Marvin 26.1 7 2026-09-18 -Protein-His-pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)n4cnc(C[C@H]([NH2+][*])C([*])=O)c4)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C45H52N21O34P7 -5 Marvin 26.1 7 2026-09-18 -Protein-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -Protein-L-Amino-Acid-L-Serine SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 -Protein-L-Amino-Acid-L-Threonine SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3 1 Marvin 26.1 7 2026-09-18 -Protein-L-Arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4O 2 Marvin 26.1 7 2026-09-18 -Protein-L-Asparagine SMILE NC(=O)C[C@H]([NH2+][*])C([*])=O C4H7N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-L-Aspartates SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -Protein-L-Hydroxylarginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2 2 Marvin 26.1 7 2026-09-18 -Protein-L-Leucine SMILE CC(C)C[C@H]([NH2+][*])C([*])=O C6H12NO 1 Marvin 26.1 7 2026-09-18 -Protein-L-Methionine-S-Oxides SMILE CS(=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 -Protein-L-Ornithines SMILE [NH3+]CCC[C@H]([NH2+][*])C([*])=O C5H12N2O 2 Marvin 26.1 7 2026-09-18 -Protein-L-Ser-L-Asp SMILE OC[C@H]([NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([*])=O C7H10N2O5 0 Marvin 26.1 7 2026-09-18 -Protein-L-Ser-or-L-Thr-L-Pro SMILE OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H12N2O3 1 Marvin 26.1 7 2026-09-18 -Protein-L-Ser-or-L-Thr-P-L-Pro SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H11N2O6P -1 Marvin 26.1 7 2026-09-18 -Protein-L-amino-Acids SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -Protein-L-amino-acid-L-cysteine SMILE SC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O2S 1 Marvin 26.1 7 2026-09-18 -Protein-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Protein-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOS 1 Marvin 26.1 7 2026-09-18 -Protein-L-methionine-R-S-oxides SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 -Protein-L-methionine-S-S-oxides SMILE C[S@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2S 1 Marvin 26.1 7 2026-09-18 -Protein-L-phenylalanine SMILE [*][NH2+][C@@H](Cc1ccccc1)C([*])=O C9H10NO 1 Marvin 26.1 7 2026-09-18 -Protein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 -Protein-L-serines SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Protein-L-valine SMILE CC(C)[C@H]([NH2+][*])C([*])=O C5H10NO 1 Marvin 26.1 7 2026-09-18 -Protein-Lysine-Aminocarbinol SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3 2 Marvin 26.1 7 2026-09-18 -Protein-Methyloxazole SMILE Cc1oc(nc1C([*])=O)[C@H]([*])[NH2+][*] C6H6N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-Methyloxazoline SMILE C[C@H]1OC(=N[C@@H]1C([*])=O)[C@H]([*])[NH2+][*] C6H8N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-N-6-octanoyl-lysines SMILE CCCCCCCC(=O)N[*] C8H16NO 0 Marvin 26.1 7 2026-09-18 -Protein-N-Nprime-omega-dimethyl-arginine SMILE CN\C(NCCC[C@H]([NH2+][*])C([*])=O)=[NH+]\C C8H18N4O 2 Marvin 26.1 7 2026-09-18 -Protein-N-Terminal-Prolines SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NO 1 Marvin 26.1 7 2026-09-18 -Protein-N-acetyl-D-glucosamin-L-serine SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC([NH2+][*])C([*])=O C11H19N2O7 1 Marvin 26.1 7 2026-09-18 -Protein-N-acetyl-D-glucosamine-L-thr SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7 1 Marvin 26.1 7 2026-09-18 -Protein-N-methyl-histidines SMILE Cn1c[nH+]c(C[C@H]([NH2+][*])C([*])=O)c1 C7H11N3O 2 Marvin 26.1 7 2026-09-18 -Protein-N-omega-dimethyl-arginine SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4O 2 Marvin 26.1 7 2026-09-18 -Protein-N-omega-methyl-arginine SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Protein-N-phosphohistidine SMILE [O-]P([O-])(=O)n1cnc(CC([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -Protein-N-terminal-5-oxo-prolines SMILE [*][C@H](NC(=O)[C@@H]1CCC(=O)N1)C([*])=O C7H8N2O3 0 Marvin 26.1 7 2026-09-18 -Protein-N-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4O 2 Marvin 26.1 7 2026-09-18 -Protein-N-terminal-L-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2O 2 Marvin 26.1 7 2026-09-18 -Protein-N-terminal-L-threonine SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2 1 Marvin 26.1 7 2026-09-18 -Protein-N-terminal-N-Ac-L-threonine SMILE C[C@@H](O)[C@H](NC(C)=O)C([*])=O C6H10NO3 0 Marvin 26.1 7 2026-09-18 -Protein-N-trimethyl-L-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -Protein-N5-alkylglutamines SMILE [*]CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-N5-methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-N5-methyl-arginine SMILE CN(CCC[C@H]([NH2+][*])C([*])=O)C(N)=[NH2+] C7H16N4O 2 Marvin 26.1 7 2026-09-18 -Protein-N6-5-glutamyl-lysine-crosslinks SMILE [*][NH2+][C@@H](CCCCNC(=O)CC[C@H]([NH2+][*])C([*])=O)C([*])=O C11H19N3O3 2 Marvin 26.1 7 2026-09-18 -Protein-N6-5-glutamyl-serotonin SMILE Oc1ccc2[nH]cc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)c2c1 C15H18N3O3 1 Marvin 26.1 7 2026-09-18 -Protein-N6-acy-L-lysine SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-Ox-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H]([NH2+][*]NC1=O)C([*])=O C6H11N3O2S2 2 Marvin 26.1 7 2026-09-18 -Protein-Oxazole SMILE [*][NH2+][C@@H]([*])c1nc(co1)C([*])=O C5H4N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-Oxazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CO1)C([*])=O C5H6N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-Phosphoserines SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Protein-Phosphothreonines SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 -Protein-Prolines SMILE [*]N1CCC[C@H]1C([*])=O C5H7NO 0 Marvin 26.1 7 2026-09-18 -Protein-Red-Disulfides SMILE SC[C@H]([NH2+][*])C(=O)N[*][NH2+][C@@H](CS)C([*])=O C6H13N3O2S2 2 Marvin 26.1 7 2026-09-18 -Protein-S-Acetyl-Cysteines SMILE CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H8NO2S 1 Marvin 26.1 7 2026-09-18 -Protein-S-Acyl-Cysteines SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2S 1 Marvin 26.1 7 2026-09-18 -Protein-S-farnesyl-L-cysteines SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 -Protein-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 -Protein-S3-hydroxy-L-histidine SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2 1 Marvin 26.1 7 2026-09-18 -Protein-Ser-3-O-Glu SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OCC([NH2+][*])C([*])=O C8H13N2O5 1 Marvin 26.1 7 2026-09-18 -Protein-Ser-or-Thr-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H16N6O8P 0 Marvin 26.1 7 2026-09-18 -Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 -Protein-Serines SMILE OCC([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Protein-Thiazole SMILE [*][NH2+][C@@H]([*])c1nc(cs1)C([*])=O C5H4N2OS 1 Marvin 26.1 7 2026-09-18 -Protein-Thiazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CS1)C([*])=O C5H6N2OS 1 Marvin 26.1 7 2026-09-18 -Protein-Thr-3-O-Glu SMILE C[C@@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)C([NH2+][*])C([*])=O C9H15N2O5 1 Marvin 26.1 7 2026-09-18 -Protein-Tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 -Protein-ULC-ceramide-Gln SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*]OC(=O)CC[C@H]([NH2+][*])C([*])=O)[C@H](O)[*] C31H58N2O6 1 Marvin 26.1 7 2026-09-18 -Protein-With-C-Terminal-Pro SMILE [O-]C(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C7H10N2O3 0 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-Asn SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-D-AminoAcids SMILE [NH3+][C@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-Gly SMILE [NH3+]CC([*])=O C2H5NO 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-L-Amino-Acid SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-Met SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H13N2O2S 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-Pro SMILE [*][C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C([*])=O C7H11N2O2 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-Tryptophans SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C13H14N3O2 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-X-Pro SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C9H13N3O3 1 Marvin 26.1 7 2026-09-18 -Protein-With-N-Terminal-X-Trp SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C15H16N4O3 1 Marvin 26.1 7 2026-09-18 -Protein-X-Ser-Protein SMILE OC[C@H](NC(=O)C([*])[NH2+][*])C([*])=O C5H8N2O3 1 Marvin 26.1 7 2026-09-18 -Protein-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO7 1 Marvin 26.1 7 2026-09-18 -Protein-alpha-L-Glutamates SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Protein-dehydrobutyrine SMILE C\C=C(/N[*])C([*])=O C4H5NO 0 Marvin 26.1 7 2026-09-18 -Protein-disaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C19H32N3O11 1 Marvin 26.1 7 2026-09-18 -Protein-erythrulosamines SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4 2 Marvin 26.1 7 2026-09-18 -Protein-flavinated-threonines SMILE C[C@@H](OP([O-])(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10P 0 Marvin 26.1 7 2026-09-18 -Protein-formylglycine SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2 0 Marvin 26.1 7 2026-09-18 -Protein-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 -Protein-gamma-glutamates SMILE [O-]C(=O)[C@@H](CCC([*])=O)[NH2+][*] C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Protein-heptasaccharide-L-asn SMILE C[C@H]1O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O C60H98N9O36 1 Marvin 26.1 7 2026-09-18 -Protein-hydroxyprolines SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2 0 Marvin 26.1 7 2026-09-18 -Protein-nitrosothiol-L-alanine SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2S 1 Marvin 26.1 7 2026-09-18 -Protein-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -Protein-phospho-erythrulosamines SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7P 0 Marvin 26.1 7 2026-09-18 -Protein-phospho-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 -Protein-phospho-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9P 0 Marvin 26.1 7 2026-09-18 -Protein-phospho-ribulosamines SMILE OC[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8P 0 Marvin 26.1 7 2026-09-18 -Protein-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -Protein-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6 2 Marvin 26.1 7 2026-09-18 -Protein-ribulosamines SMILE OC[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H22N2O5 2 Marvin 26.1 7 2026-09-18 -Protein-serine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H18N6O8P 1 Marvin 26.1 7 2026-09-18 -Protein-tauphospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4P -1 Marvin 26.1 7 2026-09-18 -Protein-threonine-adenylate SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8P 1 Marvin 26.1 7 2026-09-18 -Protein-trisaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C25H42N3O16 1 Marvin 26.1 7 2026-09-18 -Protein-tyrosine-O-sulfates SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5S 0 Marvin 26.1 7 2026-09-18 -Protein-tyrosine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8P 1 Marvin 26.1 7 2026-09-18 -Protein-tyrosine-phosphates SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5P -1 Marvin 26.1 7 2026-09-18 -Protein-with-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5 -1 Marvin 26.1 7 2026-09-18 -Protein-with-N-terminal-formylmethionine SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3S 0 Marvin 26.1 7 2026-09-18 -Protein-with-Pro-Pro-bond SMILE [*][NH2+][C@H]([*])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C14H19N4O4 1 Marvin 26.1 7 2026-09-18 -Proteins-Basic-C-terminal-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3 0 Marvin 26.1 7 2026-09-18 -Proteins-L-Threonines SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -Proteins-With-C-Terminal-Ser SMILE OC[C@H]([NH2+][*])C([O-])=O C3H6NO3 0 Marvin 26.1 7 2026-09-18 -Proteins-With-N-Terminal-Asp SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Proteins-hydroxyproline-arabinofuranoses SMILE OC[C@@H]1OC(O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6 0 Marvin 26.1 7 2026-09-18 -Proteins-with-N-Terminal-L-Glutamate SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C7H10N2O4 0 Marvin 26.1 7 2026-09-18 -Proteins-with-N-Terminal-L-Glutamine SMILE NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H12N3O3 1 Marvin 26.1 7 2026-09-18 -Proteins-with-N-terminal-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2 2 Marvin 26.1 7 2026-09-18 -Prothrombins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -Protopanaxadiol-type-3OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H51O3 0 Marvin 26.1 7 2026-09-18 -Protopanaxadiol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C30H50O3 0 Marvin 26.1 7 2026-09-18 -Protopanaxatriol-type-6OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H51O4 0 Marvin 26.1 7 2026-09-18 -Protopanaxatriol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[*] C30H50O4 0 Marvin 26.1 7 2026-09-18 -Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Pseudolysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Pseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O17PS 0 Marvin 26.1 7 2026-09-18 -Pseudomonic-Acids SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H42O8 -1 Marvin 26.1 7 2026-09-18 -Pseudomonoyl-CoAs SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H74N7O23P3S -3 Marvin 26.1 7 2026-09-18 -Pterins SMILE NC1=Nc2ncc([*])nc2C(=O)N1 C6H4N5O 0 Marvin 26.1 7 2026-09-18 -Pullulans SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C54H90O46 0 Marvin 26.1 7 2026-09-18 -Punicoyl-Lipid SMILE CCCC\C=C/C=C/C=C\CCCCCCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -Pup-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -Pup-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3 0 Marvin 26.1 7 2026-09-18 -Purine-Bases SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Purine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 -Purine-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -Purine-Mononucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Purine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 -Purine-Nucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Purine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 -Purine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 -Purine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -Purine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -Purine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 -Purine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 -Purine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Purine-ribonucleosides-5-PP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -Purine-ribonucleosides-5-PPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 -Purine-ribonucleosides-5-PPPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O16P4 -4 Marvin 26.1 7 2026-09-18 -Pyochelinyl-PchF SMILE CN1[C@@H](CS[C@@H]1[C@H]1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PS3 0 Marvin 26.1 7 2026-09-18 -Pyoverdines SMILE Oc1cc2C=C(NC(=O)CC[*])C3=[NH+]CC[C@H](N3c2cc1O)C(=O)N[*] C16H17N4O4 1 Marvin 26.1 7 2026-09-18 -Pyr28-Pre-Pyrrolomycin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H37Cl2N4O12PS 0 Marvin 26.1 7 2026-09-18 -Pyran-Intermediate-1-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C45H70N3O19PS 0 Marvin 26.1 7 2026-09-18 -Pyran-Intermediate-2-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C49H76N3O21PS 0 Marvin 26.1 7 2026-09-18 -Pyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -Pyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -Pyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Pyranosides SMILE OCC1OC(O[*])C(O)C(O)C1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Pyranuronates SMILE OC1OC(C(O)C(O)C1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Pyranuronates InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -Pyranuronates InChIKey AEMOLEFTQBMNLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Pyrimidine-5-Deoxyribonucleosides SMILE C[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 -Pyrimidine-Bases SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Pyrimidine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3 0 Marvin 26.1 7 2026-09-18 -Pyrimidine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3 0 Marvin 26.1 7 2026-09-18 -Pyrimidine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 -Pyrimidine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 -Pyrimidine-deoxyribonucleosides-3-P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -Pyrimidine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6P -2 Marvin 26.1 7 2026-09-18 -Pyrimidine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -Pyrimidine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 -Pyrimidine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 -Pyrimidine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Pyrimidine-ribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2 -2 Marvin 26.1 7 2026-09-18 -Pyrimidine-ribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3 -3 Marvin 26.1 7 2026-09-18 -Pyrimidine-ribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4 -4 Marvin 26.1 7 2026-09-18 -Pyrimidines SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-18 -Pyrimidines InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-18 -Pyrimidines InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Pyrimidodiazepines SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-18 -Pyrimidodiazepines InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-18 -Pyrimidodiazepines InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Pyrrole-2-carbonyl-CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -Pyrrole-2-carbonyl-CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -Pyrroles SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-18 -Pyrroles InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-18 -Pyrroles InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Pyrrolidine-Diones SMILE CC(C)[C@H](NC(=O)C[C@H]([NH2+][*])c1ccccc1)C(=O)C1[C@H](C)C(=O)NC1=O C19H25N3O4 1 Marvin 26.1 7 2026-09-18 -Pyrrothines SMILE CN1C(=O)C(NC([*])=O)=C2SSC=C12 C7H5N2O2S2 0 Marvin 26.1 7 2026-09-18 -Pyruvate-Dehydrogenase-Phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5P -1 Marvin 26.1 7 2026-09-18 -Pyruvate-dehydrogenase-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Pyruvate-dehydrogenase-acetylDHlipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3S2 1 Marvin 26.1 7 2026-09-18 -Pyruvate-dehydrogenase-dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2S2 1 Marvin 26.1 7 2026-09-18 -Pyruvate-dehydrogenase-lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2S2 1 Marvin 26.1 7 2026-09-18 -Pyruvate-phosphate-dikinase-L-threonine SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2 1 Marvin 26.1 7 2026-09-18 -Pyruvate-phosphate-dikinase-Thr-P SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5P -1 Marvin 26.1 7 2026-09-18 -Pyruvoyl-AntC SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PS 0 Marvin 26.1 7 2026-09-18 -Pyruvoyl-D-Gal-R SMILE CC1(OCC2OC(O[*])[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C9H12O8 -1 Marvin 26.1 7 2026-09-18 -Pyruvoyl-Group-Ester-Intermediate SMILE [NH3+]C(COC(=O)C([*])[NH2+][*])C([*])=O C5H9N2O3 2 Marvin 26.1 7 2026-09-18 -Pyruvoyl-Protein SMILE CC(=O)C([*])=O C3H3O2 0 Marvin 26.1 7 2026-09-18 -Pyruvoyl-Pyruvoyl-Carrier-Proteins SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PS 0 Marvin 26.1 7 2026-09-18 -QH2 SMILE COc1c(O)c(C)c(C\C=C(/C)CCC=C(C)C)c(O)c1OC C19H28O4 0 Marvin 26.1 7 2026-09-18 -QH2 InChI InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ C19H28O4 0 Marvin 26.1 7 2026-09-18 -QH2 InChIKey RNUCUWWMTTWKAH-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 -QUERCETIN-33-BISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -QUERCETIN-33-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -QUERCETIN-33-BISSULFATE InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -QUERCETIN-337-TRISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -QUERCETIN-337-TRISSULFATE InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-18 -QUERCETIN-337-TRISSULFATE InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-18 -QUERCETIN-34-BISSULFATE SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -QUERCETIN-34-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-18 -QUERCETIN-34-BISSULFATE InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -QUERCITRIN SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-18 -QUERCITRIN InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-18 -QUERCITRIN InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-18 -QUESTIN SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-18 -QUESTIN InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-18 -QUESTIN InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUEUINE SMILE O[C@H]1C=CC([NH2+]Cc2c[nH]c3[N-]C(=[NH2+])N=C(O)c23)[C@H]1O C12H16N5O3 1 Marvin 26.1 7 2026-09-18 -QUEUINE InChI InChI=1S/C12H14N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H3-,13,15,16,17,20)/q-1/p+2/t6?,7-,9+/m0/s1 C12H16N5O3 1 Marvin 26.1 7 2026-09-18 -QUEUINE InChIKey VJWKHKPDOUORON-RSPBLZPZSA-P Marvin 26.1 7 2026-09-18 -QUINALDATE SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -QUINALDATE InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -QUINALDATE InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -QUINATE SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-18 -QUINATE InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-18 -QUINATE InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-18 -QUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -QUININE InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-18 -QUININE InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-18 -QUINOLIN-2-OL SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-2-OL InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-2-OL InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUINOLIN-21H-ONE SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-21H-ONE InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-21H-ONE InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUINOLIN-28-DIOL SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-28-DIOL InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-28-DIOL InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUINOLIN-34-DIOL SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-18 -QUINOLIN-34-DIOL InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-18 -QUINOLIN-34-DIOL InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -QUINOLIN-4-OL SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-4-OL InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-18 -QUINOLIN-4-OL InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUINOLINATE SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -QUINOLINATE InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-18 -QUINOLINATE InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -QUINOLINATE_NUCLEOTIDE SMILE OC1C(O)C(OC1COP([O-])([O-])=O)[n+]1cccc(C([O-])=O)c1C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-18 -QUINOLINATE_NUCLEOTIDE InChI InChI=1S/C12H14NO11P/c14-8-6(4-23-25(20,21)22)24-10(9(8)15)13-3-1-2-5(11(16)17)7(13)12(18)19/h1-3,6,8-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3 C12H11NO11P -3 Marvin 26.1 7 2026-09-18 -QUINOLINATE_NUCLEOTIDE InChIKey BRYXMUKJBTTYHL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -QUINOLINE SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-18 -QUINOLINE InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-18 -QUINOLINE InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -QUINOLINE-4-CARBOXYLATE SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -QUINOLINE-4-CARBOXYLATE InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-18 -QUINOLINE-4-CARBOXYLATE InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -QXC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cnc2ccccc2n1 C23H30N5O9PS 0 Marvin 26.1 7 2026-09-18 -QXC-D-Ser-L-Ala-NRPS SMILE C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2n1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H40N7O12PS 0 Marvin 26.1 7 2026-09-18 -Quaternary-Amines SMILE [*][N+]([*])([*])[*] N 1 Marvin 26.1 7 2026-09-18 -Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2 0 Marvin 26.1 7 2026-09-18 -R--ALLANTOIN SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -R--ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -R--ALLANTOIN InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-18 -R-1-AMINOPROPAN-2-YL-PHOSPHATE SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -R-1-AMINOPROPAN-2-YL-PHOSPHATE InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-18 -R-1-AMINOPROPAN-2-YL-PHOSPHATE InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -R-12-EPOXYPROPANE SMILE C[C@@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 -R-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 -R-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -R-2-HYDROXYGLUTARATE SMILE O[C@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -R-2-HYDROXYGLUTARATE InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -R-2-HYDROXYGLUTARATE InChIKey HWXBTNAVRSUOJR-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -R-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -R-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -R-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-18 -R-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 -R-2-Hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -R-2-Hydroxyisocaproyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 -R-2-Hydroxyisocaproyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 -R-2-Hydroxyisocaproyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -R-2-METHYLACYL-COA SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -R-2-METHYLBURYRYL-COA SMILE CC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -R-2-METHYLBURYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -R-2-METHYLBURYRYL-COA InChIKey AIYBLGFBHQLGMH-XGVFZYDCSA-I Marvin 26.1 7 2026-09-18 -R-3-Aryl-Lactates SMILE O[C@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -R-3-Carboxylmethylaminobutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[NH2+]CC([O-])=O C20H35N4O11PS 0 Marvin 26.1 7 2026-09-18 -R-3-Carboxylmethylaminofattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[NH2+]CC([O-])=O C19H32N4O11PS 0 Marvin 26.1 7 2026-09-18 -R-3-HYDROXYPALMITOYL-ACP SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-Hydroxypalmitoyl-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-Hydroxypalmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-Isocyanyl-Fattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H](N[*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[N+]#[C-] C18H27N4O9PS -1 Marvin 26.1 7 2026-09-18 -R-3-Isocyanylbutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N[*])C([*])=O)[N+]#[C-] C19H30N4O9PS -1 Marvin 26.1 7 2026-09-18 -R-3-hydroxy-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC([*])=O C12H21O2 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxy-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxy-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxy-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxy15-methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxyarachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxybehenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxycerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxydocosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxydodecanoyl-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxydodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxyhexanoyl-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxyhexanoyl-TYPE-I-FAS-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxyicosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxylignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxymyristoyl-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxymyristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxyoctadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxypetroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-3-hydroxystearoyl-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PS 0 Marvin 26.1 7 2026-09-18 -R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-18 -R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-18 -R-6-HYDROXYNICOTINE SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -R-6-HYDROXYNICOTINE InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-18 -R-6-HYDROXYNICOTINE InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-18 -R-C-CNH2-C-R SMILE [NH3+]C(C[*])C[*] C3H8N 1 Marvin 26.1 7 2026-09-18 -R-CANADINE SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -R-CANADINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -R-CANADINE InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-18 -R-COCLAURINE SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -R-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m1/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -R-COCLAURINE InChIKey LVVKXRQZSRUVPY-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -R-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 -R-LACTOYL-COA SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -R-LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16-,17-,18?,22+/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-18 -R-LACTOYL-COA InChIKey VIWKEBOLLIEAIL-MMOHYYNKSA-I Marvin 26.1 7 2026-09-18 -R-MANDELAMIDE SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -R-MANDELAMIDE InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-18 -R-MANDELAMIDE InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -R-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -R-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -R-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-18 -R-NICOTINE SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -R-NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-18 -R-NICOTINE InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-18 -R-NORCOCLAURINE SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -R-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -R-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-CQSZACIVSA-O Marvin 26.1 7 2026-09-18 -R-OR-S-2-HYDROXYPROPYL-COM SMILE CC(O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -R-OR-S-2-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-18 -R-OR-S-2-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -R-PHOSPHOLACTATE SMILE C[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 -R-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m1/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 -R-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-UWTATZPHSA-K Marvin 26.1 7 2026-09-18 -R-PHOSPHOMALATE SMILE [O-]C(=O)C[C@@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 -R-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-18 -R-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-UWTATZPHSA-J Marvin 26.1 7 2026-09-18 -R-Phenyllactoyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] Fe4S4 1 Marvin 26.1 7 2026-09-18 -R-Phenyllactoyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; Fe4S4 1 Marvin 26.1 7 2026-09-18 -R-Phenyllactoyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -R-RETICULINE SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -R-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -R-RETICULINE InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-18 -R-Secondary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC(C[*])C[*] C3H5O4S -1 Marvin 26.1 7 2026-09-18 -R-VICIANIN SMILE O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H25NO10 0 Marvin 26.1 7 2026-09-18 -R-VICIANIN InChI InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 C19H25NO10 0 Marvin 26.1 7 2026-09-18 -R-VICIANIN InChIKey YYYCJNDALLBNEG-GNRUMFBNSA-N Marvin 26.1 7 2026-09-18 -R2-2OH-Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -R2OH-Straight-Chain-234-Sat-FA SMILE O[C@H](CC[*])C([O-])=O C4H6O3 -1 Marvin 26.1 7 2026-09-18 -RAUCAFFRICINE SMILE C\C=C1/[C@H]2C[C@@H]3N([C@H]4CC5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-18 -RAUCAFFRICINE InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16+,17+,18-,19?,20-,21+,22-,24-,25-,26+,27?/m1/s1 C27H32N2O8 0 Marvin 26.1 7 2026-09-18 -RAUCAFFRICINE InChIKey OSJPGOJPRNTSHP-MAJWLLCFSA-N Marvin 26.1 7 2026-09-18 -RB+ SMILE [Rb+] Rb 1 Marvin 26.1 7 2026-09-18 -RB+ InChI InChI=1S/Rb/q+1 Rb 1 Marvin 26.1 7 2026-09-18 -RB+ InChIKey NCCSSGKUIKYAJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -RBR-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -RCR-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -RED-COENZYME-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 -RED-COENZYME-F420 InChI InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H32N5O18P -6 Marvin 26.1 7 2026-09-18 -RED-COENZYME-F420 InChIKey IXPYGZIWHPPILV-NALJQGANSA-H Marvin 26.1 7 2026-09-18 -REDUCED-MENAQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C51H74O2 0 Marvin 26.1 7 2026-09-18 -REDUCED-MENAQUINONE InChI InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H74O2 0 Marvin 26.1 7 2026-09-18 -REDUCED-MENAQUINONE InChIKey OIEZRVBFVPGODT-WQWYCSGDSA-N Marvin 26.1 7 2026-09-18 -RENILLA-LUCIFERIN SMILE Oc1ccc(cc1)C1=CN2C(=O)C(Cc3ccccc3)=NC2=C(Cc2ccccc2)N1 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 -RENILLA-LUCIFERIN InChI InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C26H21N3O2 0 Marvin 26.1 7 2026-09-18 -RENILLA-LUCIFERIN InChIKey KAEGGIFPLJZUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -RETINAL SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-18 -RETINAL InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-18 -RETINAL InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -RETINOATE SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -RETINOATE InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-18 -RETINOATE InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-18 -RETINOL SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -RETINOL InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-18 -RETINOL InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-18 -RH SMILE [*] 0 Marvin 26.1 7 2026-09-18 -RH-Group SMILE [*] 0 Marvin 26.1 7 2026-09-18 -RHAMNOSE SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-18 -RHAMNOSE InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-18 -RHAMNOSE InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-18 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Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 -RIBOFLAVIN InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-18 -RIBOFLAVIN InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-18 -RIBOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-18 -RIBOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -RIBOSE InChIKey PYMYPHUHKUWMLA-LMVFSUKVSA-N Marvin 26.1 7 2026-09-18 -RIBOSE-1-ARSENATE SMILE OC[C@H]1O[C@H](O[As]([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9AsO8 -2 Marvin 26.1 7 2026-09-18 -RIBOSE-1-ARSENATE InChI InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/p-2/t2-,3-,4-,5-/m1/s1 C5H9AsO8 -2 Marvin 26.1 7 2026-09-18 -RIBOSE-1-ARSENATE InChIKey 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InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -RIBOSE-5P InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-18 -RIBOSE-TRIPHOSPHATE SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 -RIBOSE-TRIPHOSPHATE InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5-/m1/s1 C5H9O14P3 -4 Marvin 26.1 7 2026-09-18 -RIBOSE-TRIPHOSPHATE InChIKey ZJJBHGDNOZLBIL-TXICZTDVSA-J Marvin 26.1 7 2026-09-18 -RIBULOSE-5P SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -RIBULOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -RIBULOSE-5P InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-18 -RICININE SMILE COC1=C(C#N)C(=O)N(C)C=C1 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 -RICININE InChI InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 C8H8N2O2 0 Marvin 26.1 7 2026-09-18 -RICININE InChIKey PETSAYFQSGAEQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -RIFAMYCIN-B SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -RIFAMYCIN-B InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-18 -RIFAMYCIN-B InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-18 -RIFAMYCIN-O SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC22OCC(=O)O2)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C C39H46NO14 -1 Marvin 26.1 7 2026-09-18 -RIFAMYCIN-O InChI InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 C39H46NO14 -1 Marvin 26.1 7 2026-09-18 -RIFAMYCIN-O InChIKey RAFHKEAPVIWLJC-KQOHHTLASA-M Marvin 26.1 7 2026-09-18 -RING-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -RISEDRONATE SMILE OC(Cc1cccnc1)(P(O)([O-])=O)P(O)([O-])=O C7H9NO7P2 -2 Marvin 26.1 7 2026-09-18 -RISEDRONATE InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-2 C7H9NO7P2 -2 Marvin 26.1 7 2026-09-18 -RISEDRONATE InChIKey IIDJRNMFWXDHID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -RNA-2-3-Cyclic-Nucleotide-Phosphate SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -RNA-21 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -RNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2 -1 Marvin 26.1 7 2026-09-18 -RNA-3-Cytidine-23-Cyclophosphate SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C9H10N3O10P2 -2 Marvin 26.1 7 2026-09-18 -RNA-3-Guanosine-23-Cyclophosphate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@H]3OP([O-])(=O)O[C@@H]23)C(=O)N1 C10H10N5O10P2 -2 Marvin 26.1 7 2026-09-18 -RNA-3-Uridine-23-Cyclophosphate SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O11P2 -2 Marvin 26.1 7 2026-09-18 -RNA-3-prime-P-cyclase-L-His-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)n2cnc(C[C@H]([NH2+][*])C([*])=O)c2)[C@@H](O)[C@H]1O C16H19N8O7P 0 Marvin 26.1 7 2026-09-18 -RNA-3-prime-P-cyclase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -RNA-3-prime-P-cyclase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 -RNA-3-prime-P-cyclase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8P 0 Marvin 26.1 7 2026-09-18 -RNA-3-prime-phosphate-cyclase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -RNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -2 Marvin 26.1 7 2026-09-18 -RNA-3prime-Cytidine-3prime-P SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C9H11N3O11P2 -3 Marvin 26.1 7 2026-09-18 -RNA-3prime-Guanosine-3prime-P SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]2O)C(=O)N1 C10H11N5O11P2 -3 Marvin 26.1 7 2026-09-18 -RNA-3prime-Uridine-3prime-P SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -3 Marvin 26.1 7 2026-09-18 -RNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -RNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -RNA-Containing-Adenosine SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C15H19N5O16P3 -2 Marvin 26.1 7 2026-09-18 -RNA-Containing-Cytidine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C14H18N3O17P3 -3 Marvin 26.1 7 2026-09-18 -RNA-Containing-Cytidine-Adenosine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)O[*])n2cnc3c(N)[nH+]cnc23)[C@H]1O C19H24N8O17P3 -1 Marvin 26.1 7 2026-09-18 -RNA-Containing-Guanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3 -3 Marvin 26.1 7 2026-09-18 -RNA-Containing-Uridine SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(=O)NC2=O)[C@H]1OP([O-])(=O)O[*] C14H17N2O18P3 -3 Marvin 26.1 7 2026-09-18 -RNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -RNA-DNA-hybrids SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C30H42O41P8 -8 Marvin 26.1 7 2026-09-18 -RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3 -3 Marvin 26.1 7 2026-09-18 -RNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -RNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -RNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -RNA-Ligase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -RNA-Ligase-L-histidine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8P 0 Marvin 26.1 7 2026-09-18 -RNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -RNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7P 1 Marvin 26.1 7 2026-09-18 -RNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -RNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O16P3 -1 Marvin 26.1 7 2026-09-18 -RNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3 -3 Marvin 26.1 7 2026-09-18 -RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -RNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -RPB-Retinol SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H29O 0 Marvin 26.1 7 2026-09-18 -RS-3-Sulfolactate SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-18 -RS-3-Sulfolactate InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-18 -RS-3-Sulfolactate InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -RS-Malate SMILE OC(CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-18 -RS-Malate InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-18 -RS-Malate InChIKey BJEPYKJPYRNKOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -RS-TETRAHYDROBENZYLISOQUINOLINE SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-18 -RS-TETRAHYDROBENZYLISOQUINOLINE InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-18 -RS-TETRAHYDROBENZYLISOQUINOLINE InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -RUTIN SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-18 -RUTIN InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-18 -RUTIN InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-18 -RX SMILE [*][*] 0 Marvin 26.1 7 2026-09-18 -Rbo-P-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C73H121N11O52P3 -4 Marvin 26.1 7 2026-09-18 -Rbo-P-Teichoic-aureus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C100H171N19O71P5 -4 Marvin 26.1 7 2026-09-18 -Rbo5P-Rbo5P-GalNAc-GlucNAc-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H60N3O34P3 -3 Marvin 26.1 7 2026-09-18 -Rbo5P-bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C30H50N3O27P2 -2 Marvin 26.1 7 2026-09-18 -ReN-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PS 0 Marvin 26.1 7 2026-09-18 -Receptor-Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5P -1 Marvin 26.1 7 2026-09-18 -Receptor-protein-Ser-or-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2 1 Marvin 26.1 7 2026-09-18 -Red-FADH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -Red-FADH2-Flavoproteins InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-18 -Red-FADH2-Flavoproteins InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-18 -Red-FMNH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -Red-FMNH2-Flavoproteins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -Red-FMNH2-Flavoproteins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -Red-Glutaredoxins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4S2 1 Marvin 26.1 7 2026-09-18 -Red-NADPH-Hemoprotein-Reductases SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 -Red-Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Red-Thioredoxin SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Red-thioredoxins-1 SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -RedL-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -RedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -RedO-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PS 1 Marvin 26.1 7 2026-09-18 -RedO-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PS 0 Marvin 26.1 7 2026-09-18 -RedQ-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -RedX-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -RedX-pyrrole-2-carboxylate SMILE [*][NH2+][C@@H](CSC(=O)c1ccc[nH]1)C([*])=O C8H9N2O2S 1 Marvin 26.1 7 2026-09-18 -Reduced-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4H8S4 10 Marvin 26.1 7 2026-09-18 -Reduced-2Fe-2S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Reduced-Amicyanins SMILE [*]N[Cu+](N[*])S[*] CuH2N2S 1 Marvin 26.1 7 2026-09-18 -Reduced-Azurins SMILE [Cu+] Cu 1 Marvin 26.1 7 2026-09-18 -Reduced-Azurins InChI InChI=1S/Cu/q+1 Cu 1 Marvin 26.1 7 2026-09-18 -Reduced-Azurins InChIKey VMQMZMRVKUZKQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Reduced-CcmG-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-CcmH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-Cys2-Peroxiredoxins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-Disulfide-Carrier-Proteins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-Disulfide-Isomerases SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(Cc3ccc(O)cc13)C(=O)NC(=O)N2)C([*])=O C19H22N3O11P -1 Marvin 26.1 7 2026-09-18 -Reduced-Flavins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 -Reduced-Flavoproteins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2 0 Marvin 26.1 7 2026-09-18 -Reduced-Flavorubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] Fe 2 Marvin 26.1 7 2026-09-18 -Reduced-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-NrdH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-PrdC-Proteins SMILE SC[C@H]([NH2+][*])C(=O)O[*][*]N[C@@H](C[SeH])C(=O)O[*] C6H11N2O4SSe 1 Marvin 26.1 7 2026-09-18 -Reduced-Putidaredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Reduced-Quinones SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2 0 Marvin 26.1 7 2026-09-18 -Reduced-ResA-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -Reduced-Rubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] Fe 2 Marvin 26.1 7 2026-09-18 -Reduced-Rusticyanins SMILE [*]N[Cu+](N[*])(S[*])S[*] CuH2N2S2 1 Marvin 26.1 7 2026-09-18 -Reduced-adrenal-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Reduced-charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PS 0 Marvin 26.1 7 2026-09-18 -Reduced-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Reduced-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2H4S2 5 Marvin 26.1 7 2026-09-18 -Reduced-flavodoxins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -Reduced-flavodoxins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-18 -Reduced-flavodoxins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-18 -Reduced-hydrogenase-3 SMILE [*]S[Ni++]12([H-][Fe++](C#N)(C#N)(C#[O+])([S]1[*])[S]2[*])S[*] C3HFeN2NiOS4 4 Marvin 26.1 7 2026-09-18 -Reduced-single-electron-acceptors SMILE [*][H] H 0 Marvin 26.1 7 2026-09-18 -Reduced-two-electrons-acceptors SMILE [*][H] H 0 Marvin 26.1 7 2026-09-18 -Release-factor-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 -Release-factor-N5-Methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 -Retinal-IRBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C C20H28O 0 Marvin 26.1 7 2026-09-18 -Retinals SMILE CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O C20H28O 0 Marvin 26.1 7 2026-09-18 -Retinals InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 C20H28O 0 Marvin 26.1 7 2026-09-18 -Retinals InChIKey NCYCYZXNIZJOKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Retinoates SMILE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-18 -Retinoates InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 C20H27O2 -1 Marvin 26.1 7 2026-09-18 -Retinoates InChIKey SHGAZHPCJJPHSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Retinols SMILE CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-18 -Retinols InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3 C20H30O 0 Marvin 26.1 7 2026-09-18 -Retinols InChIKey FPIPGXGPPPQFEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Retinyl-Esters SMILE CC1CCCC(C)(C)C1\C=C\C(\C)=C\C=C\C(\C)=C\COC(=O)CC[*] C23H35O2 0 Marvin 26.1 7 2026-09-18 -RhD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Rha-EF-P-L-arginine SMILE C[C@@H]1O[C@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5 2 Marvin 26.1 7 2026-09-18 -Rha3S SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-18 -Rha3S InChI InChI=1S/C6H12O8S/c1-2-3(7)5(14-15(10,11)12)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/p-1/t2-,3-,4+,5+,6+/m0/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-18 -Rha3S InChIKey PHTKRPBOKDCSPW-HGVZOGFYSA-M Marvin 26.1 7 2026-09-18 -Rhamnogalacturonan-Backbone SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C30H44O25 -2 Marvin 26.1 7 2026-09-18 -Rhamnogalacturonan-D-galacturonate SMILE O[C@@H]1O[C@@H]([C@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C6H8O7 -1 Marvin 26.1 7 2026-09-18 -Rhamnogalacturonan-L-Rhamnose SMILE C[C@@H]1O[C@@H](O)[C@H](O[*])[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Rhamnogalacturonans-I SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H34O21 -2 Marvin 26.1 7 2026-09-18 -Rhamnolipids SMILE C[C@@H]1OC(O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[*])[C@H](O)[C@H]1O C14H20O9 -1 Marvin 26.1 7 2026-09-18 -Rhamonsylated-Rhamonsyl-Acceptors SMILE C[C@@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5 0 Marvin 26.1 7 2026-09-18 -Rhd-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Rhodopsin-Rh1 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3 2 Marvin 26.1 7 2026-09-18 -Rhodopsins SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2 2 Marvin 26.1 7 2026-09-18 -Rhodoquinols SMILE COc1c(N)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H18NO3 0 Marvin 26.1 7 2026-09-18 -Rhodoquinones SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)C[*])C1=O C13H16NO3 0 Marvin 26.1 7 2026-09-18 -Ribonuc-tri-P-reductases-active SMILE [*][NH2+][CH]C([*])=O C2H3NO 1 Marvin 26.1 7 2026-09-18 -Ribonuc-tri-P-reductases-inactive SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -Ribonucleoside-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2 -2 Marvin 26.1 7 2026-09-18 -Ribonucleoside-Monophosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Ribonucleoside-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3 -3 Marvin 26.1 7 2026-09-18 -Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4 0 Marvin 26.1 7 2026-09-18 -Ribonucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7P -2 Marvin 26.1 7 2026-09-18 -Ribosomal-protein-L3-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2 1 Marvin 26.1 7 2026-09-18 -Ribosomal-protein-L3-N5M-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2 1 Marvin 26.1 7 2026-09-18 -Ribosomal-protein-S12-3-methylthio-Asp89 SMILE CSC([C@H]([NH2+][*])C([*])=O)C([O-])=O C5H7NO3S 0 Marvin 26.1 7 2026-09-18 -Ribosomal-protein-S12-3-thio-Asp89 SMILE [O-]C(=O)C(S)[C@H]([NH2+][*])C([*])=O C4H5NO3S 0 Marvin 26.1 7 2026-09-18 -Ribosomal-protein-S12-Asp89 SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3 0 Marvin 26.1 7 2026-09-18 -Ribulose SMILE OCC(O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 -Ribulose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 C5H10O5 0 Marvin 26.1 7 2026-09-18 -Ribulose InChIKey ZAQJHHRNXZUBTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Ribulose-phosphates SMILE OCC(=O)C(O)C(O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-18 -Ribulose-phosphates InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-18 -Ribulose-phosphates InChIKey FNZLKVNUWIIPSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -Ribuloses SMILE OC[C@@H](O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-18 -Ribuloses InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -Ribuloses InChIKey ZAQJHHRNXZUBTE-VXPOTGITSA-N Marvin 26.1 7 2026-09-18 -Rifamycin-Cyc-Pentaketide-Acps SMILE CC(\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Rifamycin-Tetraketide-Acps SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 -Rifamycin-Undecaketide-Acps SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PS 0 Marvin 26.1 7 2026-09-18 -Rotenoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2C1Oc1c([*])c([*])c([*])c([*])c1C2=O C16H3O3 0 Marvin 26.1 7 2026-09-18 -Rubbers SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[*]C\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP(O)([O-])=O C31H52O7P2 -2 Marvin 26.1 7 2026-09-18 -Rubisco-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Rubisco-trimethylated-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2O 2 Marvin 26.1 7 2026-09-18 -S-1-PHENYLETHANOL SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-18 -S-1-PHENYLETHANOL InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-18 -S-1-PHENYLETHANOL InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -S-12-EPOXYPROPANE SMILE C[C@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-18 -S-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1 C3H6O 0 Marvin 26.1 7 2026-09-18 -S-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -S-2-AMINOETHYL-L-CYSTEINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 -S-2-AMINOETHYL-L-CYSTEINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 -S-2-AMINOETHYL-L-CYSTEINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -S-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-18 -S-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-18 -S-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-18 -S-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2 0 Marvin 26.1 7 2026-09-18 -S-2-Hydroxyacids1 SMILE O[C@@H]([*])C([O-])=O C2H2O3 -1 Marvin 26.1 7 2026-09-18 -S-2-INDOL-3-YLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -S-2-INDOL-3-YLACETYL-COA InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-18 -S-2-INDOL-3-YLACETYL-COA InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-18 -S-2-METHYLACYL-COA SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -S-24-DINITROPHENYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -S-24-DINITROPHENYLGLUTATHIONE InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-18 -S-24-DINITROPHENYLGLUTATHIONE InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-18 -S-3-HYDROXYACYL-N-ACYLTHIOETHANOLAMINE SMILE OC([*])CC(=O)SCCNC([*])=O C6H9NO3S 0 Marvin 26.1 7 2026-09-18 -S-3-HYDROXYACYLHYDROLIPOATE SMILE OC([*])C(=O)C(CCC(S)CCS)CC([O-])=O C10H16O4S2 -1 Marvin 26.1 7 2026-09-18 -S-3-HYDROXYBUTANOYL-COA SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -S-3-HYDROXYBUTANOYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-18 -S-3-HYDROXYBUTANOYL-COA InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-L-CYSTEINE SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-L-CYSTEINE InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-L-CYSTEINE InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-MERCAPTOPYRUVATE SMILE [O-]C(=O)C(=O)CSc1ccc(Br)cc1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChI InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-18 -S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChIKey QJDFZNIKGFGPCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -S-5-HYDROXY-2-FUROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -S-5-HYDROXY-2-FUROYL-COA InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-18 -S-5-HYDROXY-2-FUROYL-COA InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-18 -S-781314-TETRAHYDROPROTOBERBERINE SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-18 -S-781314-TETRAHYDROPROTOBERBERINE InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-18 -S-781314-TETRAHYDROPROTOBERBERINE InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-18 -S-9-23-DIHYDROXYPROPYL-ADENI SMILE Nc1ncnc2n(C[C@@H](O)CO)cnc12 C8H11N5O2 0 Marvin 26.1 7 2026-09-18 -S-9-23-DIHYDROXYPROPYL-ADENI InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m1/s1 C8H11N5O2 0 Marvin 26.1 7 2026-09-18 -S-9-23-DIHYDROXYPROPYL-ADENI InChIKey GSLQFBVNOFBPRJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-18 -S-ACETYLDIHYDROLIPOAMIDE SMILE CC(=O)SC(CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 -S-ACETYLDIHYDROLIPOAMIDE InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-18 -S-ACETYLDIHYDROLIPOAMIDE InChIKey ARGXEXVCHMNAQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -S-ACETYLGLUTATHIONE SMILE CC(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C12H16N3O7S -3 Marvin 26.1 7 2026-09-18 -S-ACETYLGLUTATHIONE InChI InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-3/t7-,8-/m0/s1 C12H16N3O7S -3 Marvin 26.1 7 2026-09-18 -S-ACETYLGLUTATHIONE InChIKey FVRWSIPJNWXCEO-YUMQZZPRSA-K Marvin 26.1 7 2026-09-18 -S-ACETYLPHOSPHOPANTETHEINE SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)CC(C)(C)OP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -S-ACETYLPHOSPHOPANTETHEINE InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-11(18)4-5-15-12(19)10(17)8-13(2,3)23-24(20,21)22/h10,17H,4-8H2,1-3H3,(H,14,18)(H,15,19)(H2,20,21,22)/p-3/t10-/m1/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-18 -S-ACETYLPHOSPHOPANTETHEINE InChIKey KLUILSAJPJKEDA-SNVBAGLBSA-K Marvin 26.1 7 2026-09-18 -S-ACYLGLUTATHIONE SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7S -1 Marvin 26.1 7 2026-09-18 -S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE SMILE C[S@@+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 -S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27+/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-18 -S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChIKey UOKVQQMBGVMXPU-BPIXLOBBSA-O Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINAMINE SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINAMINE InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINAMINE InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINE SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINE InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-18 -S-ADENOSYLMETHIONINE InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-18 -S-ALKYL-THIOSULFATE SMILE [O-]S(=O)(=O)S[*] O3S2 -1 Marvin 26.1 7 2026-09-18 -S-ALLANTOIN SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -S-ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-18 -S-ALLANTOIN InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-18 -S-Alkyl-L-Cysteine-S-Oxides SMILE [NH3+][C@@H](CS(=O)C[*])C([O-])=O C4H8NO3S 0 Marvin 26.1 7 2026-09-18 -S-Alkyl-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -S-BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -S-BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20+,24+,25+,26-,30+/m0/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-18 -S-BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PNPVFPMQSA-H Marvin 26.1 7 2026-09-18 -S-CARBOXYMETHYL-D-CYSTEINE SMILE [NH3+][C@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -S-CARBOXYMETHYL-D-CYSTEINE InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-18 -S-CARBOXYMETHYL-D-CYSTEINE InChIKey GBFLZEXEOZUWRN-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -S-CHEILANTHIFOLINE SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-18 -S-CHEILANTHIFOLINE InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-18 -S-CHEILANTHIFOLINE InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -S-CITRAMALATE SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-18 -S-CITRAMALATE InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-18 -S-CITRAMALATE InChIKey XFTRTWQBIOMVPK-YFKPBYRVSA-L Marvin 26.1 7 2026-09-18 -S-COCLAURINE SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-18 -S-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-18 -S-COCLAURINE InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -S-FARNESYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOS 1 Marvin 26.1 7 2026-09-18 -S-FORMYCINYLHOMOCYSTEINE SMILE Nc1ncnc2c([nH]nc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)C(O)C1O C14H20N6O5S 0 Marvin 26.1 7 2026-09-18 -S-FORMYCINYLHOMOCYSTEINE InChI InChI=1S/C14H20N6O5S/c15-5(14(23)24)1-2-26-3-6-10(21)11(22)12(25-6)8-7-9(20-19-8)13(16)18-4-17-7/h4-6,10-12,21-22H,1-3,15H2,(H,19,20)(H,23,24)(H2,16,17,18)/t5-,6?,10?,11?,12?/m0/s1 C14H20N6O5S 0 Marvin 26.1 7 2026-09-18 -S-FORMYCINYLHOMOCYSTEINE InChIKey IRJBTFARPMCXJX-NVKZFIIQSA-N Marvin 26.1 7 2026-09-18 -S-GERANYLGERANYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOS 1 Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLGLUTATHIONE InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLGLUTATHIONE InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLMYCOTHIOL SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLMYCOTHIOL InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-18 -S-HYDROXYMETHYLMYCOTHIOL InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-18 -S-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2 0 Marvin 26.1 7 2026-09-18 -S-LACTOYL-GLUTATHIONE SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -S-LACTOYL-GLUTATHIONE InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-18 -S-LACTOYL-GLUTATHIONE InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-18 -S-Lactoyl-Pyruvoyl-Carrier-Proteins SMILE C[C@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -S-METHYL-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)CO C4H8O3S 0 Marvin 26.1 7 2026-09-18 -S-METHYL-1-THIO-D-GLYCERATE InChI InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 C4H8O3S 0 Marvin 26.1 7 2026-09-18 -S-METHYL-1-THIO-D-GLYCERATE InChIKey OKHCZJYTWZIFMC-GSVOUGTGSA-N Marvin 26.1 7 2026-09-18 -S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-18 -S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-18 -S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-18 -S-METHYL-L-CYSTEINE SMILE CSC[C@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -S-METHYL-L-CYSTEINE InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-18 -S-METHYL-L-CYSTEINE InChIKey IDIDJDIHTAOVLG-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -S-METHYLGLUTATHIONE SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -S-METHYLGLUTATHIONE InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-18 -S-METHYLGLUTATHIONE InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-18 -S-METHYLTHIOGLYCOLATE SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-18 -S-METHYLTHIOGLYCOLATE InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-18 -S-METHYLTHIOGLYCOLATE InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -S-Methyl-Cys-cysteinyl-carrier-proteins SMILE CSC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PS2 1 Marvin 26.1 7 2026-09-18 -S-N-METHYLCANADINE SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-18 -S-N-METHYLCANADINE InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-18 -S-N-METHYLCANADINE InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-18 -S-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-18 -S-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-18 -S-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-18 -S-NEDD8-yl-NEDD8-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-NEDD8-yl-NEDD8-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-NITROSOGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 -S-NITROSOGLUTATHIONE InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-18 -S-NITROSOGLUTATHIONE InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -S-NORCOCLAURINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -S-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-18 -S-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-18 -S-NORLAUDANOSOLINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-18 -S-NORLAUDANOSOLINE InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-18 -S-NORLAUDANOSOLINE InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-18 -S-PHOSPHOLACTATE SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-18 -S-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-18 -S-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-18 -S-PHOSPHOMALATE SMILE [O-]C(=O)C[C@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-18 -S-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m0/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-18 -S-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-REOHCLBHSA-J Marvin 26.1 7 2026-09-18 -S-PRENYL-L-CYSTEINE SMILE CC(C)=CCSC[C@H]([NH3+])C([O-])=O C8H15NO2S 0 Marvin 26.1 7 2026-09-18 -S-PRENYL-L-CYSTEINE InChI InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 C8H15NO2S 0 Marvin 26.1 7 2026-09-18 -S-PRENYL-L-CYSTEINE InChIKey ULHWZNASVJIOEM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-18 -S-RETICULINE SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -S-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -S-RETICULINE InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -S-SAMP-SAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-SCOULERINE SMILE COc1cc2CC[NH+]3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -S-SCOULERINE InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -S-SCOULERINE InChIKey KNWVMRVOBAFFMH-HNNXBMFYSA-O Marvin 26.1 7 2026-09-18 -S-STYLOPINE SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 -S-STYLOPINE InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-18 -S-STYLOPINE InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-18 -S-Secondary-Alcohols SMILE OC(C[*])C[*] C3H6O 0 Marvin 26.1 7 2026-09-18 -S-Substituted-Glutamyl-Cysteine SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5S -1 Marvin 26.1 7 2026-09-18 -S-Substituted-Glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6S -1 Marvin 26.1 7 2026-09-18 -S-Substituted-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2S 0 Marvin 26.1 7 2026-09-18 -S-Substituted-N-Acetyl-L-Cysteines SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3S -1 Marvin 26.1 7 2026-09-18 -S-TETRAHYDROBERBERINE SMILE COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-18 -S-TETRAHYDROBERBERINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-18 -S-TETRAHYDROBERBERINE InChIKey VZTUIEROBZXUFA-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -S-TETRAHYDROCOLUMBAMINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC C20H23NO4 0 Marvin 26.1 7 2026-09-18 -S-TETRAHYDROCOLUMBAMINE InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-18 -S-TETRAHYDROCOLUMBAMINE InChIKey KDFKJOFJHSVROC-INIZCTEOSA-N Marvin 26.1 7 2026-09-18 -S-TUBERCIDINYLHOMOCYSTEINE SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H22N5O5S 1 Marvin 26.1 7 2026-09-18 -S-TUBERCIDINYLHOMOCYSTEINE InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/p+1/t8-,9+,10+,11+,14+/m0/s1 C15H22N5O5S 1 Marvin 26.1 7 2026-09-18 -S-TUBERCIDINYLHOMOCYSTEINE InChIKey VIRPSVXGKGPXDV-NDXSAKOMSA-O Marvin 26.1 7 2026-09-18 -S-palmitoyl-L-cysteine-in-proteins SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2S 1 Marvin 26.1 7 2026-09-18 -S-salicyl-PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -S-ubi-E3-independent-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubi-N-term-specific-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-E3-independent-E2-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-HECT-E3-UCP-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-Protein-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-UAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-UCP-RBR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S-ubiquitinyl-UCP-RCR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2S 2 Marvin 26.1 7 2026-09-18 -S18-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 -S2O3 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-18 -S2O3 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-18 -S2O3 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -S2O4 SMILE [O-]S(=O)S([O-])=O O4S2 -2 Marvin 26.1 7 2026-09-18 -S2O4 InChI InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2 O4S2 -2 Marvin 26.1 7 2026-09-18 -S2O4 InChIKey GRWZHXKQBITJKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -S5-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NO 1 Marvin 26.1 7 2026-09-18 -SACCHAROPINE SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -SACCHAROPINE InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-18 -SACCHAROPINE InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-18 -SALICYLALDEHYDE SMILE Oc1ccccc1C=O C7H6O2 0 Marvin 26.1 7 2026-09-18 -SALICYLALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-18 -SALICYLALDEHYDE InChIKey SMQUZDBALVYZAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SALICYLALDOXIME SMILE ON\C=C1/C=CC=CC1=O C7H7NO2 0 Marvin 26.1 7 2026-09-18 -SALICYLALDOXIME InChI InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+ C7H7NO2 0 Marvin 26.1 7 2026-09-18 -SALICYLALDOXIME InChIKey GFCNBJDXQMZOOC-AATRIKPKSA-N Marvin 26.1 7 2026-09-18 -SALICYLAMIDE SMILE OC(=N)c1ccccc1O C7H7NO2 0 Marvin 26.1 7 2026-09-18 -SALICYLAMIDE InChI InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-18 -SALICYLAMIDE InChIKey SKZKKFZAGNVIMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SALUTARIDINE SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-18 -SALUTARIDINE InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-18 -SALUTARIDINE InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-18 -SALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-18 -SALUTARIDINOL InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-18 -SALUTARIDINOL InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-18 -SAM-ClbH-NRPS SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PS2 2 Marvin 26.1 7 2026-09-18 -SAMP-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -SAMP-C-Terminal-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 -SAMP-C-Terminal-thiol SMILE [S-]C(=O)C[NH2+][*] C2H4NOS 0 Marvin 26.1 7 2026-09-18 -SAMP-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -SANGUINARINE SMILE C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 C20H14NO4 1 Marvin 26.1 7 2026-09-18 -SANGUINARINE InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 C20H14NO4 1 Marvin 26.1 7 2026-09-18 -SANGUINARINE InChIKey INVGWHRKADIJHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SARCOSINE SMILE C[NH2+]CC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-18 -SARCOSINE InChI InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-18 -SARCOSINE InChIKey FSYKKLYZXJSNPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SB+5 SMILE [Sb+5] Sb 5 Marvin 26.1 7 2026-09-18 -SB+5 InChI InChI=1S/Sb/q+5 Sb 5 Marvin 26.1 7 2026-09-18 -SB+5 InChIKey ZDINGUUTWDGGFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SCO5878-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SCO5887-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SCO5890-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SCO5892-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SCOPOLAMINE SMILE CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 C17H21NO4 0 Marvin 26.1 7 2026-09-18 -SCOPOLAMINE InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 C17H21NO4 0 Marvin 26.1 7 2026-09-18 -SCOPOLAMINE InChIKey STECJAGHUSJQJN-FWXGHANASA-N Marvin 26.1 7 2026-09-18 -SCOPOLETIN SMILE COc1cc2C=CC(=O)Oc2cc1O C10H8O4 0 Marvin 26.1 7 2026-09-18 -SCOPOLETIN InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-18 -SCOPOLETIN InChIKey RODXRVNMMDRFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SCOPOLIN SMILE COc1cc2C=CC(=O)Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H18O9 0 Marvin 26.1 7 2026-09-18 -SCOPOLIN InChI InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O9 0 Marvin 26.1 7 2026-09-18 -SCOPOLIN InChIKey SGTCGCCQZOUMJJ-YMILTQATSA-N Marvin 26.1 7 2026-09-18 -SE-2 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-18 -SE-2 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-18 -SE-2 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -SECOLOGANATE SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C16H21O10 -1 Marvin 26.1 7 2026-09-18 -SECOLOGANATE InChI InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H21O10 -1 Marvin 26.1 7 2026-09-18 -SECOLOGANATE InChIKey PUEUIRDVQIKCCG-ZASXJUAOSA-M Marvin 26.1 7 2026-09-18 -SECOLOGANIN-CPD SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O C17H24O10 0 Marvin 26.1 7 2026-09-18 -SECOLOGANIN-CPD InChI InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 C17H24O10 0 Marvin 26.1 7 2026-09-18 -SECOLOGANIN-CPD InChIKey CSKKDSFETGLMSB-NRZPKYKESA-N Marvin 26.1 7 2026-09-18 -SEDOHEPTULOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C7H14O7 0 Marvin 26.1 7 2026-09-18 -SEDOHEPTULOSE InChI InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-18 -SEDOHEPTULOSE InChIKey HSNZZMHEPUFJNZ-SHUUEZRQSA-N Marvin 26.1 7 2026-09-18 -SELENALYSINE SMILE [NH3+]CC[Se]CC([NH3+])C(O)O C5H16N2O2Se 2 Marvin 26.1 7 2026-09-18 -SELENALYSINE InChI InChI=1S/C5H14N2O2Se/c6-1-2-10-3-4(7)5(8)9/h4-5,8-9H,1-3,6-7H2/p+2 C5H16N2O2Se 2 Marvin 26.1 7 2026-09-18 -SELENALYSINE InChIKey UCRQYSXNSUADEG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -SELENATE SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-18 -SELENATE InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-18 -SELENATE InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -SELENITE SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-18 -SELENITE InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-18 -SELENITE InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -SELENOHOMOCYSTEINE SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -SELENOHOMOCYSTEINE InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-18 -SELENOHOMOCYSTEINE InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-18 -SELENOLIPOATE SMILE [O-]C(=O)CCCC[C@@H]1CC[Se][Se]1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-18 -SELENOLIPOATE InChI InChI=1S/C8H14O2Se2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-18 -SELENOLIPOATE InChIKey UHXDQFCGWCHHSL-SSDOTTSWSA-M Marvin 26.1 7 2026-09-18 -SELENOMETHIONINE SMILE C[Se]CC[C@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -SELENOMETHIONINE InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-18 -SELENOMETHIONINE InChIKey RJFAYQIBOAGBLC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -SEMICARBAZIDE SMILE NNC([O-])=[NH2+] CH5N3O 0 Marvin 26.1 7 2026-09-18 -SEMICARBAZIDE InChI InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5) CH5N3O 0 Marvin 26.1 7 2026-09-18 -SEMICARBAZIDE InChIKey DUIOPKIIICUYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SEPO3 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-18 -SEPO3 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-18 -SEPO3 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -SER SMILE [NH3+][C@@H](CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-18 -SER InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 C3H7NO3 0 Marvin 26.1 7 2026-09-18 -SER InChIKey MTCFGRXMJLQNBG-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -SER-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -SEROTONIN SMILE [NH3+]CCc1c[nH]c2ccc(O)cc12 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -SEROTONIN InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-18 -SEROTONIN InChIKey QZAYGJVTTNCVMB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -SERYL-AMP SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CO)[C@@H](O)[C@H]1O C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -SERYL-AMP InChI InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O9P 0 Marvin 26.1 7 2026-09-18 -SERYL-AMP InChIKey UVSYURUCZPPUQD-MACXSXHHSA-N Marvin 26.1 7 2026-09-18 -SHIKIMATE SMILE O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H9O5 -1 Marvin 26.1 7 2026-09-18 -SHIKIMATE InChI InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/p-1/t4-,5-,6-/m1/s1 C7H9O5 -1 Marvin 26.1 7 2026-09-18 -SHIKIMATE InChIKey JXOHGGNKMLTUBP-HSUXUTPPSA-M Marvin 26.1 7 2026-09-18 -SHIKIMATE-5P SMILE O[C@@H]1CC(=C[C@@H](OP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H8O8P -3 Marvin 26.1 7 2026-09-18 -SHIKIMATE-5P InChI InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/p-3/t4-,5-,6+/m1/s1 C7H8O8P -3 Marvin 26.1 7 2026-09-18 -SHIKIMATE-5P InChIKey QYOJSKGCWNAKGW-PBXRRBTRSA-K Marvin 26.1 7 2026-09-18 -SINAPALDEHYDE SMILE COc1cc(\C=C\C=O)cc(OC)c1O C11H12O4 0 Marvin 26.1 7 2026-09-18 -SINAPALDEHYDE InChI InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+ C11H12O4 0 Marvin 26.1 7 2026-09-18 -SINAPALDEHYDE InChIKey CDICDSOGTRCHMG-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -SINAPATE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O C11H11O5 -1 Marvin 26.1 7 2026-09-18 -SINAPATE InChI InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/p-1/b4-3+ C11H11O5 -1 Marvin 26.1 7 2026-09-18 -SINAPATE InChIKey PCMORTLOPMLEFB-ONEGZZNKSA-M Marvin 26.1 7 2026-09-18 -SINAPOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(OC)c1O C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -SINAPOYL-COA InChI InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b6-5+/t20-,25-,26-,27+,31-/m1/s1 C32H41N7O20P3S -5 Marvin 26.1 7 2026-09-18 -SINAPOYL-COA InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-18 -SINAPOYL-S-MALATE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O C15H14O9 -2 Marvin 26.1 7 2026-09-18 -SINAPOYL-S-MALATE InChI InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-18 -SINAPOYL-S-MALATE InChIKey SVOZVFTXNDIEBH-NWALNABHSA-L Marvin 26.1 7 2026-09-18 -SINAPOYLTARTRONATE SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-18 -SINAPOYLTARTRONATE InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-18 -SINAPOYLTARTRONATE InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-18 -SINAPYL-ALCOHOL SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-18 -SINAPYL-ALCOHOL InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-18 -SINAPYL-ALCOHOL InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-18 -SINEFUNGIN SMILE Nc1[nH+]cnc2n(cnc12)C1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H25N7O5 2 Marvin 26.1 7 2026-09-18 -SINEFUNGIN InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14?/m0/s1 C15H25N7O5 2 Marvin 26.1 7 2026-09-18 -SINEFUNGIN InChIKey LMXOHSDXUQEUSF-PWAUXLQOSA-P Marvin 26.1 7 2026-09-18 -SIROHEME SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 -SIROHEME InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-18 -SIROHEME InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-18 -SIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-18 -SIROHYDROCHLORIN InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-18 -SKATOLE SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-18 -SKATOLE InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-18 -SKATOLE InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL SMILE OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C10H17O9 0 Marvin 26.1 7 2026-09-18 -SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -SOLANESYL-PYROPHOSPHATE InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-18 -SOLANESYL-PYROPHOSPHATE InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-18 -SORBITOL SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-18 -SORBITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-18 -SORBITOL InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-18 -SORBOSE SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-18 -SORBOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 0 Marvin 26.1 7 2026-09-18 -SORBOSE InChIKey BJHIKXHVCXFQLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SORBYL-COA SMILE C\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -SORBYL-COA InChI InChI=1S/C27H42N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4-7,14-16,20-22,26,37-38H,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b5-4+,7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O17P3S -5 Marvin 26.1 7 2026-09-18 -SORBYL-COA InChIKey OUDBPEVXTMAWSG-VUJIAKIYSA-I Marvin 26.1 7 2026-09-18 -SPERMIDINE SMILE [NH3+]CCCC[NH2+]CCC[NH3+] C7H22N3 3 Marvin 26.1 7 2026-09-18 -SPERMIDINE InChI InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-18 -SPERMIDINE InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-18 -SPERMINE SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] C10H30N4 4 Marvin 26.1 7 2026-09-18 -SPERMINE InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 C10H30N4 4 Marvin 26.1 7 2026-09-18 -SPERMINE InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-R Marvin 26.1 7 2026-09-18 -SPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-18 -SPHINGOSINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-18 -SPHINGOSINE InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-18 -SPHINGOSINE-CERAMIDES SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 -SQDG-32-0 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-32-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-32-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-32-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-34-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQDG-36-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SQUALENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50 0 Marvin 26.1 7 2026-09-18 -SQUALENE InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ C30H50 0 Marvin 26.1 7 2026-09-18 -SQUALENE InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N Marvin 26.1 7 2026-09-18 -SS-DIMETHYL-BETA-PROPIOTHETIN SMILE C[S+](C)CCC([O-])=O C5H10O2S 0 Marvin 26.1 7 2026-09-18 -SS-DIMETHYL-BETA-PROPIOTHETIN InChI InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C5H10O2S 0 Marvin 26.1 7 2026-09-18 -SS-DIMETHYL-BETA-PROPIOTHETIN InChIKey DFPOZTRSOAQFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C15H21O16P3 -3 Marvin 26.1 7 2026-09-18 -SS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4 -4 Marvin 26.1 7 2026-09-18 -SSEA3 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28 0 Marvin 26.1 7 2026-09-18 -SSEA4 SMILE 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-SULFOACETALDEHYDE SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-18 -SULFOACETALDEHYDE InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-18 -SULFOACETALDEHYDE InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -SULFONATES SMILE [O-]S([*])(=O)=O O3S -1 Marvin 26.1 7 2026-09-18 -SULFOQUINOVOSYLDIACYLGLYCEROL SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12S -1 Marvin 26.1 7 2026-09-18 -SULFUR-DIOXIDE SMILE O=S=O O2S 0 Marvin 26.1 7 2026-09-18 -SULFUR-DIOXIDE InChI InChI=1S/O2S/c1-3-2 O2S 0 Marvin 26.1 7 2026-09-18 -SULFUR-DIOXIDE InChIKey RAHZWNYVWXNFOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SULOCHRIN SMILE COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O C17H16O7 0 Marvin 26.1 7 2026-09-18 -SULOCHRIN InChI InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3 C17H16O7 0 Marvin 26.1 7 2026-09-18 -SULOCHRIN InChIKey YJRLSCDUYLRBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -SUPER-OXIDE SMILE [O][O-] O2 -1 Marvin 26.1 7 2026-09-18 -SUPER-OXIDE InChI InChI=1S/HO2/c1-2/h1H/p-1 O2 -1 Marvin 26.1 7 2026-09-18 -SUPER-OXIDE InChIKey OUUQCZGPVNCOIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -SYRINGETIN SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -SYRINGETIN InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-18 -SYRINGETIN InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Salicyl-L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)NC(=O)c1ccccc1O C24H35N4O11PS2 0 Marvin 26.1 7 2026-09-18 -Salicyl-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Salicyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PS 0 Marvin 26.1 7 2026-09-18 -Salicyl-threonyl-PmsG SMILE C[C@@H](O)[C@H](NC(=O)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H37N4O12PS 0 Marvin 26.1 7 2026-09-18 -Salicylmethyloxazolinyl-PmsG SMILE C[C@H]1OC(=N[C@@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1ccccc1O C25H35N4O11PS 0 Marvin 26.1 7 2026-09-18 -Salmonella-LT2-LPS SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](C)[C@H](O)C[C@H]%10O)[C@@H]9O[C@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@H]%12O[C@H](C)[C@H](O)C[C@H]%12O)[C@@H]%11O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@@H](C)[C@H](O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O[C@H]%14O[C@H](C)[C@H](O)C[C@H]%14O)[C@@H]%13O[*])[C@@H](O)[C@H]%12O)[C@H]%11O)[C@@H](O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C235H402N3O139P4 -10 Marvin 26.1 7 2026-09-18 -Saturated-2-Lysophosphatidates SMILE O[C@H](COC(=O)CCC[*])COP([O-])([O-])=O C7H12O7P -2 Marvin 26.1 7 2026-09-18 -Saturated-Fatty-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C18H31N3O9PS 0 Marvin 26.1 7 2026-09-18 -Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Schisto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Secondary-Alcohols SMILE OC(C[*])C[*] C3H6O 0 Marvin 26.1 7 2026-09-18 -Secondary-Amines SMILE [*]C[NH2+]C[*] C2H6N 1 Marvin 26.1 7 2026-09-18 -Secondary-Nitroalkanes SMILE [O-][N+](=O)C([*])[*] CHNO2 0 Marvin 26.1 7 2026-09-18 -Selenomonas-ruminantium-peptidoglycan SMILE C[C@@H](NC(=O)[C@H](CCC[C@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](N(CCCCC[NH3+])C(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N(CCCCC[NH3+])[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C84H137N16O40 -2 Marvin 26.1 7 2026-09-18 -Seminolipids SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O C10H15O12S -1 Marvin 26.1 7 2026-09-18 -Semiplastoquinones SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)[C-]1[O] C53H80O2 -1 Marvin 26.1 7 2026-09-18 -Semiplastoquinones InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/q-1/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 -1 Marvin 26.1 7 2026-09-18 -Semiplastoquinones InChIKey MMYPJOSCGGGUHI-IQSNHBBHSA-N Marvin 26.1 7 2026-09-18 -Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2 0 Marvin 26.1 7 2026-09-18 -Serines SMILE [NH3+]C(CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-18 -Serines InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) C3H7NO3 0 Marvin 26.1 7 2026-09-18 -Serines InChIKey MTCFGRXMJLQNBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Seryl-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 -Seryl-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PS 1 Marvin 26.1 7 2026-09-18 -Sesquisabinene SMILE CC(CCC=C(C)C)C12CC1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-18 -Sesquisabinene InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-18 -Sesquisabinene InChIKey DYUSFBWNOCHOFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Sesterterpanyl-glycero-phospholipids SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H107O6P -1 Marvin 26.1 7 2026-09-18 -SfmA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -SfmB-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -SfmC-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -SgcC2-3-chloro-5-hydroxy-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1cc(O)c(O)c(Cl)c1 C23H35ClN4O11PS 1 Marvin 26.1 7 2026-09-18 -SgcC2-3-chloro-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)c(Cl)c1 C23H35ClN4O10PS 1 Marvin 26.1 7 2026-09-18 -SgcC2-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SgcC2-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 -Short-Alpha-14-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19 0 Marvin 26.1 7 2026-09-18 -Short-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-2-Methyl-Fatty-Acids SMILE CC(CC[*])C([O-])=O C5H8O2 -1 Marvin 26.1 7 2026-09-18 -Short-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 -Short-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -Short-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PS 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Chain-Alcohols SMILE OCCC[*] C3H7O 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Aldehydes SMILE [*]CCCCC=O C5H9O 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Alkanes SMILE C[*] CH3 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Carboxylates SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Short-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Short-Heparan-Fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C14H18NO18S2 -3 Marvin 26.1 7 2026-09-18 -Short-Mannan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 -Short-OH-Long-FA-Esters SMILE [*]COC([*])=O C2H2O2 0 Marvin 26.1 7 2026-09-18 -Short-RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -Short-chain-fatty-acids SMILE OC([*])=O CHO2 0 Marvin 26.1 7 2026-09-18 -Sial-23-Gal-13-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 -Sial-23-Gal-13-Sial-16-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27 -2 Marvin 26.1 7 2026-09-18 -Sialyl-23-neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C70H118N4O41 -1 Marvin 26.1 7 2026-09-18 -Sialyl-Tn-Antigen SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C22H34N3O15 0 Marvin 26.1 7 2026-09-18 -Sialyloligosaccharides SMILE CC(=O)N[C@@H]1[C@@H](O)CC(O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -1 Marvin 26.1 7 2026-09-18 -SibD-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Siderophore SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Single-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4 -4 Marvin 26.1 7 2026-09-18 -SlyD-Ni SMILE *[NH2+][C@@H](CC1~C~[N](~[Ni]~[N]2~C~N~C(C[C@H]([NH2+]*)C(*)=O)~C~2)~C~N~1)C(*)=O C12H10N6NiO2 2 Marvin 26.1 7 2026-09-18 -Sorbose-phosphates SMILE OCC(O)C(O)C(O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Sorbose-phosphates InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -Sorbose-phosphates InChIKey ZKLLSNQJRLJIGT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -SoxY-S-S-Thiocysteine SMILE SSSC[C@H]([NH2+][*])C([*])=O C3H6NOS3 1 Marvin 26.1 7 2026-09-18 -SoxY-S-Thiocysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -SoxY-Systeine-Sulfinate SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3S2 0 Marvin 26.1 7 2026-09-18 -SoxY-Thiocysteine-S-Sulfate SMILE [O-]S(=O)(=O)SSSC[C@H]([NH2+][*])C([*])=O C3H5NO4S4 0 Marvin 26.1 7 2026-09-18 -SoxY-Thiocysteine-Sulfate SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 -SoxZY-Cysteine-Sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4S2 0 Marvin 26.1 7 2026-09-18 -SoxZY-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Soyasapogenol-B-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Soyasapogenol-E-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6 0 Marvin 26.1 7 2026-09-18 -Soyasapogenols SMILE CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H]([*])[C@@H]1[*] C30H48O2 0 Marvin 26.1 7 2026-09-18 -Spectinabilin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Sphing-4-8-10-trienine-ceramides SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H32NO3 0 Marvin 26.1 7 2026-09-18 -Sphing-8-enine-ceramides SMILE CCCCCCCCCC=CCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 -Sphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 -Sphing-8Z-enine-ceramides SMILE CCCCCCCCC\C=C/CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3 0 Marvin 26.1 7 2026-09-18 -Sphinga-4-8-dienine-18-O-Ceramides SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCC=CCCCCCCCCC C36H69NO3 0 Marvin 26.1 7 2026-09-18 -Sphinga-4-8-dienine-18-O-Ceramides InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21?,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-18 -Sphinga-4-8-dienine-18-O-Ceramides InChIKey WNPWDGNHTKGEDS-OXRDPWHPSA-N Marvin 26.1 7 2026-09-18 -Sphinga-4-8-dienine-Ceramides SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 -Sphinga-4E-8E-dienine-Ceramides SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 -Sphinga-4E-8Z-dienine-Ceramides SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3 0 Marvin 26.1 7 2026-09-18 -Sphingadienine SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-18 -Sphingadienine InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10?,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-18 -Sphingadienine InChIKey RTQVJTLVVBJRJG-HWJAXULBSA-O Marvin 26.1 7 2026-09-18 -Sphingoid-1-phosphates SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5P -1 Marvin 26.1 7 2026-09-18 -Sphingoids SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2 1 Marvin 26.1 7 2026-09-18 -Sphingomyelins SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6P 0 Marvin 26.1 7 2026-09-18 -Spirometo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3 0 Marvin 26.1 7 2026-09-18 -Spliced-tRNA-precursor SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -SpnA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SpnB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SpnC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SpnD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SpnE-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Stearoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 -Stearoyl-PKS2 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 -Stearoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 -Stearoyl-lipid SMILE CCCCCCCCCCCCCCCCCC([*])=O C18H35O 0 Marvin 26.1 7 2026-09-18 -Steroid-13-Dione SMILE CC12CCC3C(CCC4CC(=O)[CH-]C(=O)C34C)C1CCC2[*] C19H26O2 -1 Marvin 26.1 7 2026-09-18 -Steroid-Esters SMILE O=C1CCC2C(CCC3C4CCCCC4CCC23)O1 C17H26O2 0 Marvin 26.1 7 2026-09-18 -Steroid-Esters InChI InChI=1S/C17H26O2/c18-17-10-8-15-14-6-5-11-3-1-2-4-12(11)13(14)7-9-16(15)19-17/h11-16H,1-10H2 C17H26O2 0 Marvin 26.1 7 2026-09-18 -Steroid-Esters InChIKey NXUXJDQFMJUFOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2[*] C19H31 0 Marvin 26.1 7 2026-09-18 -Sterol-27-Glucosides SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 C32H50O8 0 Marvin 26.1 7 2026-09-18 -Sterol-27-Glucosides InChI InChI=1S/C32H50O8/c1-16-13-26(39-31(37)25(16)15-38-32-30(36)29(35)28(34)27(14-33)40-32)17(2)19-9-10-24-21(19)11-12-22-20-6-4-3-5-18(20)7-8-23(22)24/h17-24,26-30,32-36H,3-15H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,26?,27-,28-,29+,30-,32-/m1/s1 C32H50O8 0 Marvin 26.1 7 2026-09-18 -Sterol-27-Glucosides InChIKey NOAUMPXPHDYVDR-CUOCVKFKSA-N Marvin 26.1 7 2026-09-18 -Sterol-3-beta-D-glucosides SMILE CC12CCC3C(CCC4CC(CCC34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6 0 Marvin 26.1 7 2026-09-18 -Sterols SMILE CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2[*] C19H31O 0 Marvin 26.1 7 2026-09-18 -Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC([*])=O)C1CCC2[*] C20H30O2 0 Marvin 26.1 7 2026-09-18 -Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2 -1 Marvin 26.1 7 2026-09-18 -Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 -Streptovaricin-Undecaketide-PKS SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PS 0 Marvin 26.1 7 2026-09-18 -Styryl-Pyrone-1-3Ketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C27H36N3O11PS 0 Marvin 26.1 7 2026-09-18 -Suberoyl-ACP-methyl-esters SMILE COC(=O)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PS 0 Marvin 26.1 7 2026-09-18 -Succinyl-acp-methyl-ester SMILE COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O11PS 0 Marvin 26.1 7 2026-09-18 -Succinyl-acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O C18H29N3O11PS -1 Marvin 26.1 7 2026-09-18 -Sugar-1-Phosphate SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -Sugar-alcohols SMILE OCC(O)[*] C2H5O2 0 Marvin 26.1 7 2026-09-18 -SulM-NRPS-L-2-3-DAP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -SulM-NRPS-L-Ala-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Sulfamates SMILE [O-]S(=O)(=O)NC[*] CH3NO3S -1 Marvin 26.1 7 2026-09-18 -Sulfatase-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Sulfatase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Sulfhydryl-Groups SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -Sulfhydryls SMILE SC([*])[*] CH2S 0 Marvin 26.1 7 2026-09-18 -Sulfines SMILE O\[S+]=C\[*] CH2OS 1 Marvin 26.1 7 2026-09-18 -Sulfo-Aldehydes SMILE O\C(=C/C=C/C(=O)S([O-])(=O)=O)C([O-])=O C6H4O7S -2 Marvin 26.1 7 2026-09-18 -Sulfo-Aldehydes InChI InChI=1S/C6H6O7S/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h1-3,7H,(H,9,10)(H,11,12,13)/p-2/b3-1+,4-2- C6H4O7S -2 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InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-18 -TABERSONINE InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-18 -TAG-18-2-32-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-32-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-32-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-34-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-34-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-34-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-34-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-34-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -TAG-18-2-36-0s SMILE 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C4H4O6 -2 Marvin 26.1 7 2026-09-18 -TARTRATE InChIKey FEWJPZIEWOKRBE-JCYAYHJZSA-L Marvin 26.1 7 2026-09-18 -TARTRONATE-S-ALD SMILE OC(C=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-18 -TARTRONATE-S-ALD InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1-2,5H,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-18 -TARTRONATE-S-ALD InChIKey QWBAFPFNGRFSFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -TAURINE SMILE [NH3+]CCS([O-])(=O)=O C2H7NO3S 0 Marvin 26.1 7 2026-09-18 -TAURINE InChI InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) C2H7NO3S 0 Marvin 26.1 7 2026-09-18 -TAURINE InChIKey XOAAWQZATWQOTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TAUROCYAMINE SMILE NC(=[NH2+])NCCS([O-])(=O)=O C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 -TAUROCYAMINE InChI InChI=1S/C3H9N3O3S/c4-3(5)6-1-2-10(7,8)9/h1-2H2,(H4,4,5,6)(H,7,8,9) C3H9N3O3S 0 Marvin 26.1 7 2026-09-18 -TAUROCYAMINE InChIKey JKLRIMRKZBSSED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TAUROLITHOCHOLATE SMILE 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-TAUROLITHOCHOLATE-SULFATE InChIKey HSNPMXROZIQAQD-GBURMNQMSA-K Marvin 26.1 7 2026-09-18 -TAXA-411-DIENE SMILE CC1=C2CC[C@]3(C)CCC=C(C)[C@H]3C[C@H](CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-18 -TAXA-411-DIENE InChI InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-18 -TAXA-411-DIENE InChIKey FRJSECSOXKQMOD-HQRMLTQVSA-N Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5-ALPHA-YL-ACETATE SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A-OL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A-OL InChI InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A-OL InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A13A-DIOL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A13A-DIOL InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-18 -TAXA-42011-DIEN-5A13A-DIOL InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-18 -TAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-18 -TAXUYUNNANIN-C InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-18 -TAXUYUNNANIN-C InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-18 -TDP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -TDP InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-18 -TDP InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-18 -TDP-D-FUCOSAMINE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -TDP-D-FUCOSAMINE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-18 -TDP-D-FUCOSAMINE InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-18 -TDP-FUC4NAC SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -TDP-FUC4NAC InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-18 -TDP-FUC4NAC InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-18 -TEREPHTHALATE SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-18 -TEREPHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-18 -TEREPHTHALATE InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -TESTOLATE SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-18 -TESTOLATE InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-18 -TESTOLATE InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-18 -TESTOLOLACTONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-18 -TESTOLOLACTONE InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-18 -TESTOLOLACTONE InChIKey CNIXJDVUMXTEKX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-18 -TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-18 -TESTOSTERONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-18 -TESTOSTERONE InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-18 -TETCYCLACIS SMILE Clc1ccc(cc1)N1N=NC2C3CC(C4N=NC34)C12 C13H12ClN5 0 Marvin 26.1 7 2026-09-18 -TETCYCLACIS InChI InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2 C13H12ClN5 0 Marvin 26.1 7 2026-09-18 -TETCYCLACIS InChIKey DPOWHSMECVNHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRA-H-BIOPTERIN SMILE CC(O)C(O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -TETRA-H-BIOPTERIN InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3?,4-,6?/m1/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-18 -TETRA-H-BIOPTERIN InChIKey FNKQXYHWGSIFBK-NHTYNGABSA-O Marvin 26.1 7 2026-09-18 -TETRACHLOROETHENE SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-18 -TETRACHLOROETHENE InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-18 -TETRACHLOROETHENE InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRACHLOROHYDROQUINONE SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -TETRACHLOROHYDROQUINONE InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-18 -TETRACHLOROHYDROQUINONE InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -TETRACOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O2 -1 Marvin 26.1 7 2026-09-18 -TETRACOSANOATE InChI InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 C24H47O2 -1 Marvin 26.1 7 2026-09-18 -TETRACOSANOATE InChIKey QZZGJDVWLFXDLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -TETRADECANOYL-COA SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -TETRADECANOYL-COA InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-18 -TETRADECANOYL-COA InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-18 -TETRADEHYDROACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -TETRAHYD-CPD SMILE Oc1cc(O)c2c(O)cc(O)cc2c1 C10H8O4 0 Marvin 26.1 7 2026-09-18 -TETRAHYD-CPD InChI InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-18 -TETRAHYD-CPD InChIKey BCMKHWMDTMUUSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRAHYDROPALMATINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC C21H25NO4 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROPALMATINE InChI InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 C21H25NO4 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROPALMATINE InChIKey AEQDJSLRWYMAQI-KRWDZBQOSA-N Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE SMILE C1CCSC1 C4H8S 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE InChI InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 C4H8S 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE InChIKey RAOIDOHSFRTOEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE-1-OXIDE SMILE O=S1CCCC1 C4H8OS 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE-1-OXIDE InChI InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 C4H8OS 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROTHIOPHENE-1-OXIDE InChIKey ISXOBTBCNRIIQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRAHYDROXYPTERIDINE SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROXYPTERIDINE InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-18 -TETRAHYDROXYPTERIDINE InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TETRAKETIDE-PYRONE SMILE OC1=CC(=O)OC(CC([*])=O)=C1 C7H5O4 0 Marvin 26.1 7 2026-09-18 -TETRANITROMETHANE SMILE [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O CN4O8 0 Marvin 26.1 7 2026-09-18 -TETRANITROMETHANE InChI InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13 CN4O8 0 Marvin 26.1 7 2026-09-18 -TETRANITROMETHANE InChIKey NYTOUQBROMCLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THEANINE SMILE CCN=C(O)CCC([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -THEANINE InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) C7H14N2O3 0 Marvin 26.1 7 2026-09-18 -THEANINE InChIKey DATAGRPVKZEWHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THF SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 -THF InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-18 -THF InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-18 -THF-GLU-N SMILE NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H21N7O5 -1 Marvin 26.1 7 2026-09-18 -THI5-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -THI5-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3O 2 Marvin 26.1 7 2026-09-18 -THI5-Lys-PLP SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6P -1 Marvin 26.1 7 2026-09-18 -THIABENDAZOLE SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-18 -THIABENDAZOLE InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-18 -THIABENDAZOLE InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIALYSINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 -THIALYSINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-18 -THIALYSINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-18 -THIAMINE SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-18 -THIAMINE InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-18 -THIAMINE InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -THIAMINE-ALDEHYDE SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-18 -THIAMINE-ALDEHYDE InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-18 -THIAMINE-ALDEHYDE InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -THIAMINE-P SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 -THIAMINE-P InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-18 -THIAMINE-P InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -THIAMINE-PYROPHOSPHATE SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 -THIAMINE-PYROPHOSPHATE InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-18 -THIAMINE-PYROPHOSPHATE InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -THIAZOL-YL-INDOLE SMILE c1csc(n1)-c1c[nH]c2ccccc12 C11H8N2S 0 Marvin 26.1 7 2026-09-18 -THIAZOL-YL-INDOLE InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H C11H8N2S 0 Marvin 26.1 7 2026-09-18 -THIAZOL-YL-INDOLE InChIKey IYODIJVWGPRBGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIDIAZURON SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-18 -THIDIAZURON InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-18 -THIDIAZURON InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIOCITRULLINE SMILE [NH3+]C(CCCNC([S-])=[NH2+])C([O-])=O C6H13N3O2S 0 Marvin 26.1 7 2026-09-18 -THIOCITRULLINE InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) C6H13N3O2S 0 Marvin 26.1 7 2026-09-18 -THIOCITRULLINE InChIKey BKGWACHYAMTLAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIOCYSTEINE SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 -THIOCYSTEINE InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-18 -THIOCYSTEINE InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-18 -THIOFORMAMIDE SMILE SC=N CH3NS 0 Marvin 26.1 7 2026-09-18 -THIOFORMAMIDE InChI InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) CH3NS 0 Marvin 26.1 7 2026-09-18 -THIOFORMAMIDE InChIKey CYEBJEDOHLIWNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIOGLYCOLATE SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-18 -THIOGLYCOLATE InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-18 -THIOGLYCOLATE InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -THIOHYDROXIMATE-O-SULFATES SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*] CNO4S2 -2 Marvin 26.1 7 2026-09-18 -THIOMORPHOLINE-3-CARBOXYLATE SMILE [O-]C(=O)C1CSCC[NH2+]1 C5H9NO2S 0 Marvin 26.1 7 2026-09-18 -THIOMORPHOLINE-3-CARBOXYLATE InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C5H9NO2S 0 Marvin 26.1 7 2026-09-18 -THIOMORPHOLINE-3-CARBOXYLATE InChIKey JOKIQGQOKXGHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -THIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-18 -THIOPHENE-2-CARBONYL-COA InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-18 -THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -THMPT InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-18 -THMPT InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-18 -THR SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-18 -THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-18 -THR InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-18 -THR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -THREO-3-HYDROXY-L-ASPARTATE SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -THREO-3-HYDROXY-L-ASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-18 -THREO-3-HYDROXY-L-ASPARTATE InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-18 -THREO-DS-ISO-CITRATE SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-18 -THREO-DS-ISO-CITRATE InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C6H5O7 -3 Marvin 26.1 7 2026-09-18 -THREO-DS-ISO-CITRATE InChIKey ODBLHEXUDAPZAU-ZAFYKAAXSA-K Marvin 26.1 7 2026-09-18 -THREOSE SMILE OC[C@@H](O)[C@H](O)C=O C4H8O4 0 Marvin 26.1 7 2026-09-18 -THREOSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4-/m1/s1 C4H8O4 0 Marvin 26.1 7 2026-09-18 -THREOSE InChIKey YTBSYETUWUMLBZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-18 -THRYROXINE SMILE [NH3+]C(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -THRYROXINE InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) C15H11I4NO4 0 Marvin 26.1 7 2026-09-18 -THRYROXINE InChIKey XUIIKFGFIJCVMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THYMIDINE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1[O-] C10H13N2O5 -1 Marvin 26.1 7 2026-09-18 -THYMIDINE InChI InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/p-1/t6-,7+,8+/m0/s1 C10H13N2O5 -1 Marvin 26.1 7 2026-09-18 -THYMIDINE InChIKey IQFYYKKMVGJFEH-XLPZGREQSA-M Marvin 26.1 7 2026-09-18 -THYMINE SMILE Cc1cnc(O)nc1O C5H6N2O2 0 Marvin 26.1 7 2026-09-18 -THYMINE InChI InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) C5H6N2O2 0 Marvin 26.1 7 2026-09-18 -THYMINE InChIKey RWQNBRDOKXIBIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THZ SMILE Cc1ncsc1CCO C6H9NOS 0 Marvin 26.1 7 2026-09-18 -THZ InChI InChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 C6H9NOS 0 Marvin 26.1 7 2026-09-18 -THZ InChIKey BKAWJIRCKVUVED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -THZ-P SMILE Cc1ncsc1CCOP([O-])([O-])=O C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 -THZ-P InChI InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)/p-2 C6H8NO4PS -2 Marvin 26.1 7 2026-09-18 -THZ-P InChIKey OCYMERZCMYJQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -TIRON SMILE [Na+].[Na+].Oc1cc(cc(c1O)S([O-])(=O)=O)S([O-])(=O)=O C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 -TIRON InChI InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2 C6H4Na2O8S2 0 Marvin 26.1 7 2026-09-18 -TIRON InChIKey ISWQCIVKKSOKNN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -TMP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -TMP InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-18 -TMP InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-18 -TOLUENE SMILE Cc1ccccc1 C7H8 0 Marvin 26.1 7 2026-09-18 -TOLUENE InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 C7H8 0 Marvin 26.1 7 2026-09-18 -TOLUENE InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TOLUENECISDHDIOL SMILE CC1=CC=C[C@H](O)[C@@H]1O C7H10O2 0 Marvin 26.1 7 2026-09-18 -TOLUENECISDHDIOL InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1 C7H10O2 0 Marvin 26.1 7 2026-09-18 -TOLUENECISDHDIOL InChIKey FTZZKLFGNQOODA-NKWVEPMBSA-N Marvin 26.1 7 2026-09-18 -TOPAQUINONE SMILE 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InChI=1S/C10H8O3/c11-7-1-2-9-6(3-7)4-8(12)5-10(9)13/h1-5,11-13H C10H8O3 0 Marvin 26.1 7 2026-09-18 -TRINAPHTAL-CPD InChIKey YZEMVBNZFGKQIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TRIPEPTIDES SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C6H8N3O4 0 Marvin 26.1 7 2026-09-18 -TRIS SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-18 -TRIS InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-18 -TRIS InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -TRIS-HYDROCHLORIDE SMILE [Cl-].[NH3+]C(CO)(CO)CO C4H12ClNO3 0 Marvin 26.1 7 2026-09-18 -TRIS-HYDROCHLORIDE InChI InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H C4H12ClNO3 0 Marvin 26.1 7 2026-09-18 -TRIS-HYDROCHLORIDE InChIKey QKNYBSVHEMOAJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2 -1 Marvin 26.1 7 2026-09-18 -TROPATE SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -TROPATE InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-18 -TROPATE InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -TROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-18 -TROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-18 -TROPINE InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-18 -TROPINONE SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-18 -TROPINONE InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-18 -TROPINONE InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-18 -TRP SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -TRP InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-18 -TRP InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-18 -TRP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE-DISULFIDE SMILE [NH3+][C@@H](CCC([O-])=NC1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE-DISULFIDE InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18?,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-18 -TRYPANOTHIONE-DISULFIDE InChIKey LZMSXDHGHZKXJD-WPOPZESYSA-I Marvin 26.1 7 2026-09-18 -TRYPSINOGENS SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])[NH2+][*])C([*])=O C12H25N3O2 2 Marvin 26.1 7 2026-09-18 -TRYPTAMINE SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-18 -TRYPTAMINE InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-18 -TRYPTAMINE InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -TTP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 -TTP InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-18 -TTP InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-A SMILE [NH3+]CC[C@@H](O)[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-A InChI InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/p-1/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-A InChIKey JCTPGOAHEVLZAB-PRPOONDPSA-M Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-O SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\N=C(\[O-])/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C1[O-])[C@H]1CCNC(=[NH2+])N1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-O InChI InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/p-2/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-18 -TUBERACTINOMYCIN-O InChIKey IJLXXTHFOUHWGE-XGRXGJMSSA-L Marvin 26.1 7 2026-09-18 -TUBERCULOSTEARATE SMILE CCCCCCCCC(C)CCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-18 -TUBERCULOSTEARATE InChI InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-18 -TUBERCULOSTEARATE InChIKey BEOUGZFCUMNGOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -TUM1-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -TUM1-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -TUNGSTATE SMILE O.O.O.O.[W] H2O4W 0 Marvin 26.1 7 2026-09-18 -TUNGSTATE InChI InChI=1S/4H2O.W/h4*1H2; H2O4W 0 Marvin 26.1 7 2026-09-18 -TUNGSTATE InChIKey BDPNSNXYBGIFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -TYLOSIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-18 -TYLOSIN InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-18 -TYLOSIN InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-18 -TYR SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-18 -TYR InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-18 -TYR InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-18 -TYR-tRNA-Containing-2O-MeGuanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -TYRAMINE SMILE [NH3+]CCc1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -TYRAMINE InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-18 -TYRAMINE InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -Teichoic-Acid SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C74H121N2O22P3 -3 Marvin 26.1 7 2026-09-18 -Teichoic-P-Gro SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C77H127N2O27P4 -4 Marvin 26.1 7 2026-09-18 -Teichoic-P-Gro-Glc SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C83H137N2O32P4 -4 Marvin 26.1 7 2026-09-18 -Teichoic-Peptidoglycan-Complex SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C58H95N10O38P2 -3 Marvin 26.1 7 2026-09-18 -Tentoxilysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Terminal-Olefins SMILE [*]C=C C2H3 0 Marvin 26.1 7 2026-09-18 -Tertiary-Alcohols SMILE OC([*])([*])[*] CHO 0 Marvin 26.1 7 2026-09-18 -Tertiary-Amines SMILE [*]N([*])[*] N 0 Marvin 26.1 7 2026-09-18 -Tetradec-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 -Tetradec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PS 0 Marvin 26.1 7 2026-09-18 -Tetradecaketide-Naphthomycin-PKS SMILE CC(\C=C\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(O)CC(=O)C(\C)=C\CC(O)\C=C\C(C)C(O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C54H75N4O18PS 0 Marvin 26.1 7 2026-09-18 -Tetradepsipeptide-Valyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N5O14PS 0 Marvin 26.1 7 2026-09-18 -Tetragalactosyldiacylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C29H46O25 0 Marvin 26.1 7 2026-09-18 -Tetrahydroneopterins SMILE OCC(O)C(O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -Tetrahydroneopterins InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3-,4?,6?/m1/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-18 -Tetrahydroneopterins InChIKey XHIXPVCTDRNTTC-NDRTZFFLSA-N Marvin 26.1 7 2026-09-18 -Tetraketide-Ansamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-Chaxamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-Naphthomycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-OH-Ansamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-OH-Chaxamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-OH-Naphthomycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-OH-Rifamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-OH-Streptovaricin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PS 0 Marvin 26.1 7 2026-09-18 -Tetraketide-Streptovaricin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PS 0 Marvin 26.1 7 2026-09-18 -Tetramethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C25H48O2 -1 Marvin 26.1 7 2026-09-18 -Tetramethylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H73N3O9PS 0 Marvin 26.1 7 2026-09-18 -Tetrapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C8H10N4O5 0 Marvin 26.1 7 2026-09-18 -Thalian-diols SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H46O 0 Marvin 26.1 7 2026-09-18 -Thi-S SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -ThiI-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -ThiI-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -ThiS-CoASH-proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiarsahydroxy-ArsC SMILE O[As]([O-])(=O)SC[C@H](N[*])C([*])=O C3H5AsNO4S -1 Marvin 26.1 7 2026-09-18 -Thiarsahydroxy-SG-ArsC SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[As]([O-])(=O)SC[C@H](N[*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H19AsN4O9S2 -2 Marvin 26.1 7 2026-09-18 -Thiazoles SMILE c1cscn1 C3H3NS 0 Marvin 26.1 7 2026-09-18 -Thiazoles InChI InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H C3H3NS 0 Marvin 26.1 7 2026-09-18 -Thiazoles InChIKey FZWLAAWBMGSTSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Thiazoline-siderophores SMILE [*]C1=[NH+]CCS1 C3H5NS 1 Marvin 26.1 7 2026-09-18 -Thio-Ethers SMILE [*]S[*] S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxyadenylated-ThiS-Proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxylated-CysO SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxylated-MPT-synthases SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxylated-Sulfur-Carriers-Gly-Gly SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxylated-TtuB SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thiocarboxylated-URM1 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2S 0 Marvin 26.1 7 2026-09-18 -Thioesterase-Domain SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Thioglucosides SMILE OC[C@H]1OC(S[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O5S 0 Marvin 26.1 7 2026-09-18 -Thiols SMILE S[*] HS 0 Marvin 26.1 7 2026-09-18 -Thiopurine-Methylethers SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-18 -Thiopurine-Methylethers InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-18 -Thiopurine-Methylethers InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Thiopurines SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-18 -Thiopurines InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-18 -Thiopurines InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Threo-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Threo-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-18 -Threo-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Threonyl-DhbF SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 -Threonyl-PmsG SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PS 1 Marvin 26.1 7 2026-09-18 -Thyroglobulin-3-5-diiodotyrosines SMILE Oc1c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H8I2NO2 1 Marvin 26.1 7 2026-09-18 -Thyroglobulin-3-iodotyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H9INO2 1 Marvin 26.1 7 2026-09-18 -Thyroglobulin-L-thyroxines SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H10I4NO3 1 Marvin 26.1 7 2026-09-18 -Thyroglobulin-L-tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 -Thyroglobulin-aminoacrylates SMILE [*]NC(=C)C([*])=O C3H3NO 0 Marvin 26.1 7 2026-09-18 -Thyroglobulin-triiodothyronines SMILE Oc1ccc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H11I3NO3 1 Marvin 26.1 7 2026-09-18 -Timolol SMILE CC(C)(C)[NH2+]CC(O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -Timolol InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-18 -Timolol InChIKey BLJRIMJGRPQVNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -Tocopherols SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H41O2 0 Marvin 26.1 7 2026-09-18 -Tocotrienols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H35O2 0 Marvin 26.1 7 2026-09-18 -TpI-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -TpII-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Trans-23-Dehydroacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-23-dihydro-3-hydroxyanthranilate SMILE [NH3+]C1C(O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-18 -Trans-23-dihydro-3-hydroxyanthranilate InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11) C7H9NO3 0 Marvin 26.1 7 2026-09-18 -Trans-23-dihydro-3-hydroxyanthranilate InChIKey XBTXTLKLSHACSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Trans-3-cis-11-vacceoyl-ACPs SMILE CCCCCC\C=C/CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-3-cis-5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-3-cis-7-myristoleoyl-ACPs SMILE CCCCCC\C=C/CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-3-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Trans-D2-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D2-decenoyl-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D2-decenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D2-hexacos-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D2-hexacos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D3-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-D3-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Trans-Delta2-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-Delta2-meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCC[*] C38H69N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-Delta2-meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H113N3O9PS 0 Marvin 26.1 7 2026-09-18 -Trans-Shisool SMILE CC(=C)C1CCC(CO)CC1 C10H18O 0 Marvin 26.1 7 2026-09-18 -Trans-Shisool InChI InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 C10H18O 0 Marvin 26.1 7 2026-09-18 -Trans-Shisool InChIKey GMYHXOPIKMGWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Trehalose-P-synthase-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOS 1 Marvin 26.1 7 2026-09-18 -Trehalose-phosphate-synthase-L-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Tri-methylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H67N3O9PS 0 Marvin 26.1 7 2026-09-18 -Triacylglycerides SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -Triacylglycerols SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6 0 Marvin 26.1 7 2026-09-18 -Tricothecenes SMILE CC1=C[C@H]2O[C@@H]3[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C2(C[*])C([*])C1[*] C15H17O2 0 Marvin 26.1 7 2026-09-18 -Trihydroxy-3-Oxononanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O13PS 0 Marvin 26.1 7 2026-09-18 -Trimethylated-Arsenoribosides SMILE C[As+](C)(C)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C8H17AsO4 1 Marvin 26.1 7 2026-09-18 -Trimethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C([O-])=O C24H46O2 -1 Marvin 26.1 7 2026-09-18 -Tripeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5 1 Marvin 26.1 7 2026-09-18 -Tripeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5 1 Marvin 26.1 7 2026-09-18 -Trp-Tryptophanyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PS 1 Marvin 26.1 7 2026-09-18 -Truncated-Limit-Dextrins SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O[*])O[C@@H]%10CO)O[C@@H]9CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C72H120O61 0 Marvin 26.1 7 2026-09-18 -Trypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2 1 Marvin 26.1 7 2026-09-18 -TtuB-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -TtuD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -TtuD-S-sulfanyl-L-cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3 0 Marvin 26.1 7 2026-09-18 -Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2O 2 Marvin 26.1 7 2026-09-18 -Tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9 -2 Marvin 26.1 7 2026-09-18 -Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2 1 Marvin 26.1 7 2026-09-18 -Tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6 -1 Marvin 26.1 7 2026-09-18 -Tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12 -2 Marvin 26.1 7 2026-09-18 -Tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8 -2 Marvin 26.1 7 2026-09-18 -TusA-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -TusA-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4S3 0 Marvin 26.1 7 2026-09-18 -TusA-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -TusD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -TusD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -TusE-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -TusE-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOS2 0 Marvin 26.1 7 2026-09-18 -Type-1-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20 0 Marvin 26.1 7 2026-09-18 -Type-1-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20 0 Marvin 26.1 7 2026-09-18 -Type-1-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -Type-2-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20 0 Marvin 26.1 7 2026-09-18 -Type-2-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20 0 Marvin 26.1 7 2026-09-18 -Type-2-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -Type-3-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -Type-4-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 0 Marvin 26.1 7 2026-09-18 -Type-5-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 -Type-6-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15 0 Marvin 26.1 7 2026-09-18 -Type-ALeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24 0 Marvin 26.1 7 2026-09-18 -Type-BLeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24 0 Marvin 26.1 7 2026-09-18 -Type-I-Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -Type-I-Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -Type-I-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C37H62N2O36P3 -2 Marvin 26.1 7 2026-09-18 -Type-IV-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[C@@H]1O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]2O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H]([NH3+])[C@@H](C)O[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@@H](O)[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)O[C@@H](OC[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]5O[C@@H](O[C@H]6[C@@H]([NH3+])[C@@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]7O)[C@@H]6NC(C)=O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4NC(C)=O)O[C@@H]3COP([O-])(=O)OCC[N+](C)(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O C123H223N16O84P6 2 Marvin 26.1 7 2026-09-18 -Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 -Tyr-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 -Tyrosinated-Tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 -Tyrosinated-alpha-tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10 -2 Marvin 26.1 7 2026-09-18 -Tyrosyl-PCP1-AprJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PS 1 Marvin 26.1 7 2026-09-18 -U6-snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -UBIQUINOL-30 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C39H60O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINOL-30 InChI InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H60O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINOL-30 InChIKey DYOSCPIQEYRQEO-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 -UBIQUINONE-10 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C59H90O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-10 InChI InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H90O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-10 InChIKey ACTIUHUUMQJHFO-UPTCCGCDSA-N Marvin 26.1 7 2026-09-18 -UBIQUINONE-2 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O C19H26O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-2 InChI InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ C19H26O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-2 InChIKey SQQWBSBBCSFQGC-JLHYYAGUSA-N Marvin 26.1 7 2026-09-18 -UBIQUINONE-6 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-6 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-6 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-18 -UBIQUINONE-8 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-8 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-8 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-18 -UBIQUINONE-9 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C54H82O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-9 InChI InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H82O4 0 Marvin 26.1 7 2026-09-18 -UBIQUINONE-9 InChIKey UUGXJSBPSRROMU-WJNLUYJISA-N Marvin 26.1 7 2026-09-18 -UBIQUITIN-CALMODULIN SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2 2 Marvin 26.1 7 2026-09-18 -UCL-Omega-Hydroxy-Fatty-Acids SMILE O[*]CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C27H53O3 -1 Marvin 26.1 7 2026-09-18 -UDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -UDP InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-18 -UDP InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16+/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChIKey FUUMLYWEEZBCQR-ZNSWQWQUSA-K Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-18 -UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChIKey XBILTLYIKDPORV-UZBREDNWSA-J Marvin 26.1 7 2026-09-18 -UDP-2N-3R-hydroxyacyl-3O-3R-hydroxyacyl-GlcN SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C23H33N3O20P2 -2 Marvin 26.1 7 2026-09-18 -UDP-3R-hydroxyacyl-GlcN SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C19H29N3O18P2 -1 Marvin 26.1 7 2026-09-18 -UDP-3R-hydroxyacyl-GlcNAc SMILE CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C21H30N3O19P2 -2 Marvin 26.1 7 2026-09-18 -UDP-4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-18 -UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-18 -UDP-4R-amino-sugars SMILE [NH3+][C@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2 -1 Marvin 26.1 7 2026-09-18 -UDP-4S-amino-sugars SMILE [NH3+][C@@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2 -1 Marvin 26.1 7 2026-09-18 -UDP-AA-GLUTAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -UDP-AA-GLUTAMATE InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-18 -UDP-AA-GLUTAMATE InChIKey OJZCATPXPWFLHF-HPUCEMLMSA-F Marvin 26.1 7 2026-09-18 -UDP-AAGM-DIAMINOHEPTANEDIOATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 -UDP-AAGM-DIAMINOHEPTANEDIOATE InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-18 -UDP-AAGM-DIAMINOHEPTANEDIOATE InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-18 -UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-18 -UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-18 -UDP-ACETYL-ETCETERA-BISSULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-18 -UDP-ACETYL-ETCETERA-BISSULFATE InChI InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-6/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-18 -UDP-ACETYL-ETCETERA-BISSULFATE InChIKey LPADIYKTUSHKJJ-RXKPRGQLSA-H Marvin 26.1 7 2026-09-18 -UDP-APIOSE SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-APIOSE InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-APIOSE InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-18 -UDP-D-GALACTO-14-FURANOSE SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTO-14-FURANOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTO-14-FURANOSE InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-18 -UDP-D-GALACTOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTOSAMINE InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-18 -UDP-D-GALACTURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -UDP-D-GALACTURONATE InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-18 -UDP-D-GLUCOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -UDP-D-GLUCOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-18 -UDP-D-GLUCOSAMINE InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-18 -UDP-D-XYLOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-XYLOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-XYLOSE InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-18 -UDP-D-XYLULOSE SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-XYLULOSE InChI InChI=1S/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/p-3/t7-,8+,10-,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-D-XYLULOSE InChIKey ALSUIPRIPTVBJJ-HSVAUYOBSA-K Marvin 26.1 7 2026-09-18 -UDP-GALACTOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-GALACTOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-GALACTOSE InChIKey HSCJRCZFDFQWRP-LNYDKVEPSA-K Marvin 26.1 7 2026-09-18 -UDP-GLUCOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-GLUCOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-18 -UDP-GLUCOSE InChIKey HSCJRCZFDFQWRP-RDKQLNKOSA-K Marvin 26.1 7 2026-09-18 -UDP-GLUCURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -UDP-GLUCURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-18 -UDP-GLUCURONATE InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-18 -UDP-L-ARA4-FORMYL-N SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -UDP-L-ARA4-FORMYL-N InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-18 -UDP-L-ARA4-FORMYL-N InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-18 -UDP-L-ARABINOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-ARABINOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-ARABINOSE InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 -UDP-L-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-RHAMNOSE InChIKey DRDCJEIZVLVWNC-SLBWPEPYSA-K Marvin 26.1 7 2026-09-18 -UDP-L-arabinofuranose SMILE OC[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-arabinofuranose InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-arabinofuranose InChIKey QGNZSCRNMXQWNR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 -UDP-L-arabinopyranose SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-arabinopyranose InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-18 -UDP-L-arabinopyranose InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-18 -UDP-MANNAC SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-MANNAC InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-MANNAC InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-18 -UDP-MANNACA SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-MANNACA InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-MANNACA InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-18 -UDP-MURNAC-TETRAPEPTIDE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 -UDP-MURNAC-TETRAPEPTIDE InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-18 -UDP-MURNAC-TETRAPEPTIDE InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-2-AMINO-D-GLUCURONATE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChIKey ITVFJXYJMFKBES-RXKPRGQLSA-I Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GLUCOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-D-GLUCOSAMINE InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-GALACTOSAMINE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-GALACTOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYL-GALACTOSAMINE InChIKey LFTYTUAZOPRMMI-LDDHHVEYSA-J Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMATE InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMATE InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21+,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-18 -UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChIKey BJRIMGIVIIHCDH-LSTIIZKUSA-C Marvin 26.1 7 2026-09-18 -UDP-N-acetylmuramoyl-Tripeptide SMILE C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])[*])C([O-])=O)C([O-])=O C34H51N7O24P2 -3 Marvin 26.1 7 2026-09-18 -UDP-NAC-MANNOS SMILE CC([O-])=N[C@@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-NAC-MANNOS InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-18 -UDP-NAC-MANNOS InChIKey DZOGQXKQLXAPND-WVDWHLDBSA-I Marvin 26.1 7 2026-09-18 -UDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N9O26P2 -3 Marvin 26.1 7 2026-09-18 -UDP-NAcMur-Tetrapeptides SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N8O25P2 -3 Marvin 26.1 7 2026-09-18 -UDP-OHMYR-ACETYLGLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -UDP-OHMYR-ACETYLGLUCOSAMINE InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-18 -UDP-OHMYR-ACETYLGLUCOSAMINE InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-18 -UDP-OHMYR-GLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -UDP-OHMYR-GLUCOSAMINE InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-18 -UDP-OHMYR-GLUCOSAMINE InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-18 -UDP-SULFOQUINOVOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -UDP-SULFOQUINOVOSE InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-18 -UDP-SULFOQUINOVOSE InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-18 -UDP-hex4-ulose SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1OC([*])C(=O)C([*])C1[*])N1C=CC(=O)NC1=O C14H15N2O14P2 -2 Marvin 26.1 7 2026-09-18 -UDP-sugar SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H11N2O12P2 -2 Marvin 26.1 7 2026-09-18 -ULC-Cermaides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C30H59NO3 0 Marvin 26.1 7 2026-09-18 -UMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -UMP InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-18 -UMP InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-DIPHOSPHATE InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-DIPHOSPHATE InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-P SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-P InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-18 -UNDECAPRENYL-P InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-18 -URACIL SMILE Oc1ccnc(O)n1 C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -URACIL InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-18 -URACIL InChIKey ISAKRJDGNUQOIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -URATE SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -URATE InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-18 -URATE InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -URATE-3-RIBONUCLEOSIDE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1c2[nH]c([O-])nc2C([O-])=NC1=O C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 -URATE-3-RIBONUCLEOSIDE InChI InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/p-2/t2-,4-,5-,8-/m1/s1 C10H10N4O7 -2 Marvin 26.1 7 2026-09-18 -URATE-3-RIBONUCLEOSIDE InChIKey MFGPUMDDJCTHOI-UMMCILCDSA-L Marvin 26.1 7 2026-09-18 -UREA SMILE NC([O-])=[NH2+] CH4N2O 0 Marvin 26.1 7 2026-09-18 -UREA InChI InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) CH4N2O 0 Marvin 26.1 7 2026-09-18 -UREA InChIKey XSQUKJJJFZCRTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -URETHAN SMILE CCOC([O-])=N C3H6NO2 -1 Marvin 26.1 7 2026-09-18 -URETHAN InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/p-1 C3H6NO2 -1 Marvin 26.1 7 2026-09-18 -URETHAN InChIKey JOYRKODLDBILNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -URIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 -URIDINE InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-18 -URIDINE InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-18 -URM1 SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3 0 Marvin 26.1 7 2026-09-18 -UROCANATE SMILE [O-]C(=O)\C=C\c1cnc[nH]1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -UROCANATE InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C6H5N2O2 -1 Marvin 26.1 7 2026-09-18 -UROCANATE InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-M Marvin 26.1 7 2026-09-18 -UROCORTISOL SMILE CC12CC(O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H34O5 0 Marvin 26.1 7 2026-09-18 -UROCORTISOL InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3 C21H34O5 0 Marvin 26.1 7 2026-09-18 -UROCORTISOL InChIKey AODPIQQILQLWGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -UROCORTISONE SMILE CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H32O5 0 Marvin 26.1 7 2026-09-18 -UROCORTISONE InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3 C21H32O5 0 Marvin 26.1 7 2026-09-18 -UROCORTISONE InChIKey SYGWGHVTLUBCEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -UROPORPHYRINOGEN-III SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRINOGEN-III InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRINOGEN-III InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_I SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C2=N\C\1=C/C1=N\C(=C/C3=N\C(=C/C4=N\C(=C\2)\C(CCC([O-])=O)=C4CC([O-])=O)\C(CCC([O-])=O)=C3CC([O-])=O)\C(CCC([O-])=O)=C1CC([O-])=O C40H28N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_I InChI InChI=1S/C40H36N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H28N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_I InChIKey ZRUDAKXKJCGVKT-JRHDEHKPSA-F Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_III SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_III InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-18 -UROPORPHYRIN_III InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-18 -UTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 -UTP InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-18 -UTP InChIKey PGAVKCOVUIYSFO-XVFCMESISA-I Marvin 26.1 7 2026-09-18 -Ubiquinols SMILE COc1c(O)c(C)c(C\C=C(/C)C[*])c(O)c1OC C14H19O4 0 Marvin 26.1 7 2026-09-18 -Ubiquinones SMILE COC1=C(OC)C(=O)C(C\C=C(/C)C[*])=C(C)C1=O C14H17O4 0 Marvin 26.1 7 2026-09-18 -Ubiquitin-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2 0 Marvin 26.1 7 2026-09-18 -Ubiquitin-C-Terminal-Glycine-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8P 1 Marvin 26.1 7 2026-09-18 -Ubiquitin-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Ubiquitin-carrier-protein-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOS 1 Marvin 26.1 7 2026-09-18 -Ultra-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -Ultra-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C41H77N3O9PS 0 Marvin 26.1 7 2026-09-18 -Ultra-Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C48H84N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Ultra-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H55O 0 Marvin 26.1 7 2026-09-18 -Ultra-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCCCCC=O C27H53O 0 Marvin 26.1 7 2026-09-18 -Ultra-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H52O2 -1 Marvin 26.1 7 2026-09-18 -Ulvan SMILE C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[*])[C@H](O)[*]3OS([O-])(=O)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)C([O-])=O C34H48O38S3 -5 Marvin 26.1 7 2026-09-18 -Unbranched-1-6-Mannan SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21 0 Marvin 26.1 7 2026-09-18 -Undecaketide-Chaxamycin-PKS SMILE C[C@@H](\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C48H71N4O18PS 0 Marvin 26.1 7 2026-09-18 -Unfolded-Proteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3 1 Marvin 26.1 7 2026-09-18 -Unsaturated-Pyranuronate SMILE OC1OC(=CC(O)C1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-18 -Unsaturated-Pyranuronate InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1 C6H7O6 -1 Marvin 26.1 7 2026-09-18 -Unsaturated-Pyranuronate InChIKey IAKKJSVSFCTLRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Unsaturated-aldehydes SMILE [*]\C=C\C=O C3H3O 0 Marvin 26.1 7 2026-09-18 -Unsaturated-carbonyl-compounds SMILE [*]\C=C\C([*])=O C3H2O 0 Marvin 26.1 7 2026-09-18 -Unsulfurated-Sulfur-Acceptors SMILE [*] 0 Marvin 26.1 7 2026-09-18 -Upper-case-I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31 0 Marvin 26.1 7 2026-09-18 -Uracil-54-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil-6666-apolipoprotein-B-mRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil-8-In-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil-In-Single-Stranded-DNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uridine2479-in-23S-rRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uridine31-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uridine32-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uridine44-in-tRNA-Ser SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Uridine47-in-tRNAPhe SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -Urolithins SMILE [*]c1ccc-2c(OC(=O)c3cc([*])c([*])c([*])c-23)c1[*] C13H3O2 0 Marvin 26.1 7 2026-09-18 -Urushiol SMILE Oc1cccc([*])c1O C6H5O2 0 Marvin 26.1 7 2026-09-18 -V+5 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-18 -V+5 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-18 -V+5 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VAL SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-18 -VAL InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-18 -VAL InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-18 -VAL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -VALERATE SMILE CCCCC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-18 -VALERATE InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-18 -VALERATE InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -VALIDAMYCIN-A SMILE OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C20H36NO13 1 Marvin 26.1 7 2026-09-18 -VALIDAMYCIN-A InChI InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 C20H36NO13 1 Marvin 26.1 7 2026-09-18 -VALIDAMYCIN-A InChIKey JARYYMUOCXVXNK-CSLFJTBJSA-O Marvin 26.1 7 2026-09-18 -VANILLATE SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-18 -VANILLATE InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-18 -VANILLATE InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -VANILLIN SMILE COc1cc(C=O)ccc1O C8H8O3 0 Marvin 26.1 7 2026-09-18 -VANILLIN InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-18 -VANILLIN InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VANILLYL-ALCOHOL SMILE COc1cc(CO)ccc1O C8H10O3 0 Marvin 26.1 7 2026-09-18 -VANILLYL-ALCOHOL InChI InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 C8H10O3 0 Marvin 26.1 7 2026-09-18 -VANILLYL-ALCOHOL InChIKey ZENOXNGFMSCLLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VANILLYL_MANDELATE SMILE COc1cc(ccc1O)[C@@H](O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-18 -VANILLYL_MANDELATE InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-18 -VANILLYL_MANDELATE InChIKey CGQCWMIAEPEHNQ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-18 -VELLOSIMINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-18 -VELLOSIMINE InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-18 -VELLOSIMINE InChIKey MHASSCPGKAMILD-PQKPIAESSA-N Marvin 26.1 7 2026-09-18 -VERATRALDEHYDE SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-18 -VERATRALDEHYDE InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-18 -VERATRALDEHYDE InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VERY-LONG-CHAIN-FATTY-ACYL-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C33H57N5O8P 0 Marvin 26.1 7 2026-09-18 -VERY-LONG-CHAIN-FATTY-ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3S -3 Marvin 26.1 7 2026-09-18 -VESTITONE SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -VESTITONE InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-18 -VESTITONE InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-18 -VICIANOSE SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-18 -VICIANOSE InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-18 -VICIANOSE InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-18 -VIGABATRIN SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-18 -VIGABATRIN InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -VIGABATRIN InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VIM-2 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C45H73N3O33 -1 Marvin 26.1 7 2026-09-18 -VINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -VINDOLINE InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-18 -VINDOLINE InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-18 -VINORINE SMILE C\C=C1\CN2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 -VINORINE InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16+,17+,18?,20-,21?/m1/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-18 -VINORINE InChIKey CLDVMRAEPFQOSD-UCYWFFFRSA-N Marvin 26.1 7 2026-09-18 -VINYL-ACETATE SMILE [O-]C(=O)CC=C C4H5O2 -1 Marvin 26.1 7 2026-09-18 -VINYL-ACETATE InChI InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-18 -VINYL-ACETATE InChIKey PVEOYINWKBTPIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -VINYL-CHLORIDE SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-18 -VINYL-CHLORIDE InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-18 -VINYL-CHLORIDE InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -VIOLACEIN SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 -VIOLACEIN InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-18 -VIOLACEIN InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-18 -VIOMYCIN SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -VIOMYCIN InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-18 -VIOMYCIN InChIKey GXFAIFRPOKBQRV-IKZNKTFNSA-M Marvin 26.1 7 2026-09-18 -VIOMYCIN-P SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -VIOMYCIN-P InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-18 -VIOMYCIN-P InChIKey KFNFRHMHJQINPB-IKZNKTFNSA-K Marvin 26.1 7 2026-09-18 -VITAMIN_D2 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C28H44O 0 Marvin 26.1 7 2026-09-18 -VITAMIN_D2 InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-18 -VITAMIN_D2 InChIKey MECHNRXZTMCUDQ-DAZNFBTHSA-N Marvin 26.1 7 2026-09-18 -VITAMIN_D3 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O 0 Marvin 26.1 7 2026-09-18 -VITAMIN_D3 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-18 -VITAMIN_D3 InChIKey QYSXJUFSXHHAJI-FVUVGDFOSA-N Marvin 26.1 7 2026-09-18 -VITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -VITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-18 -VITEXIN InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-B-L-RHAMNOSIDE SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-B-L-RHAMNOSIDE InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-BETA-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-18 -VITEXIN-2-O-BETA-D-GLUCOSIDE InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-18 -VL-Diunsaturated-3-Hydroxy-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -VL-Diunsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PS 0 Marvin 26.1 7 2026-09-18 -VL-Monounsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -VL-Monounsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[*] C16H27N3O9PS 0 Marvin 26.1 7 2026-09-18 -VL-diunsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PS 0 Marvin 26.1 7 2026-09-18 -VLC-2R-Hydroxy-Fatty-Acids SMILE O[C@H](CCCCCCCCCCCCCCCCCCCCC[*])C([O-])=O C23H44O3 -1 Marvin 26.1 7 2026-09-18 -VLC-Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO5 0 Marvin 26.1 7 2026-09-18 -VLC-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C26H51NO3 0 Marvin 26.1 7 2026-09-18 -VLC-MIP2C SMILE O[C@H](CCCCCCCCCCCCCC[*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C59H111NO26P2 -2 Marvin 26.1 7 2026-09-18 -VLC-MIPC SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*])[C@@H](O)[C@@H](O)[C@@H]1O C53H101NO18P -1 Marvin 26.1 7 2026-09-18 -VLC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C36H70O2 0 Marvin 26.1 7 2026-09-18 -VLC-alcohol-VLC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC[*] C47H92O2 0 Marvin 26.1 7 2026-09-18 -VOMILENINE SMILE C\C=C1\[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -VOMILENINE InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20-,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-18 -VOMILENINE InChIKey BERYBAUEDCRDKM-XLOJXEPKSA-N Marvin 26.1 7 2026-09-18 -Vaccenate SMILE CCCCCCC=CCCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-18 -Vaccenate InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1 C18H33O2 -1 Marvin 26.1 7 2026-09-18 -Vaccenate InChIKey UWHZIFQPPBDJPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -Vaccenoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33O 0 Marvin 26.1 7 2026-09-18 -Val-tRNA1-Adenine37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -Val-tRNA1-N6-MeAdenine37 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -Valinomycin-Dodecadepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C57H96N7O20 1 Marvin 26.1 7 2026-09-18 -Valinomycin-Tetradepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O8 1 Marvin 26.1 7 2026-09-18 -Vernolates SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-18 -Vernolates InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-18 -Vernolates InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-18 -Very-Long-Chain-234-Saturated-FAs SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2 -1 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCC[*] C44H76N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-3-Oxo-fatty-Acids SMILE [O-]C(=O)CC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C25H46O3 -1 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PS 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C37H69N3O9PS 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCC[*] C23H47O 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCC=O C23H45O 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Alkanes SMILE CCCCCCCCCCCCCCCCCCCCCCC[*] C23H47 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Phytoceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO4 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Primary-Alcohols SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Very-Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O18P3S -3 Marvin 26.1 7 2026-09-18 -Very-long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3S -3 Marvin 26.1 7 2026-09-18 -Very-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2 -1 Marvin 26.1 7 2026-09-18 -VibB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -VibF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -Virginiae-butanolides SMILE OC[C@@H]1COC(=O)[C@H]1[C@@H](O)C[*] C7H11O4 0 Marvin 26.1 7 2026-09-18 -Vitamin-E SMILE C[C@@]1(C[*])CCc2c([*])c(O)c([*])c([*])c2O1 C11H10O2 0 Marvin 26.1 7 2026-09-18 -W+6 SMILE [W+6] W 6 Marvin 26.1 7 2026-09-18 -W+6 InChI InChI=1S/W/q+6 W 6 Marvin 26.1 7 2026-09-18 -W+6 InChIKey FZFRVZDLZISPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -WATER SMILE O H2O 0 Marvin 26.1 7 2026-09-18 -WATER InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-18 -WATER InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -Wax-Esters SMILE [*]CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C26H50O2 0 Marvin 26.1 7 2026-09-18 -Wnt-Protein-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -Wnt-Protein-O-9Z-hexadecenoyl-L-serine SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3 1 Marvin 26.1 7 2026-09-18 -XANTHATE SMILE CCOC([S-])=S C3H5OS2 -1 Marvin 26.1 7 2026-09-18 -XANTHATE InChI InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)/p-1 C3H5OS2 -1 Marvin 26.1 7 2026-09-18 -XANTHATE InChIKey ZOOODBUHSVUZEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -XANTHINE SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -XANTHINE InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-18 -XANTHINE InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -XANTHINE-8-CARBOXYLATE SMILE Oc1nc(O)c2nc([nH]c2n1)C([O-])=O C6H3N4O4 -1 Marvin 26.1 7 2026-09-18 -XANTHINE-8-CARBOXYLATE InChI InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C6H3N4O4 -1 Marvin 26.1 7 2026-09-18 -XANTHINE-8-CARBOXYLATE InChIKey VRZJGNXBSRQZGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -XANTHOAPHIN SMILE C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c(O)c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31 C30H26O10 0 Marvin 26.1 7 2026-09-18 -XANTHOAPHIN InChI InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1 C30H26O10 0 Marvin 26.1 7 2026-09-18 -XANTHOAPHIN InChIKey HNUPXDLGAHSVEQ-YSPTYUJLSA-N Marvin 26.1 7 2026-09-18 -XANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 -XANTHOMMATIN InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-/m0/s1 C20H11N3O8 -2 Marvin 26.1 7 2026-09-18 -XANTHOMMATIN InChIKey QLAHWTNCEYYDRR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-18 -XANTHOSINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H12N4O6 0 Marvin 26.1 7 2026-09-18 -XANTHOSINE InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 C10H12N4O6 0 Marvin 26.1 7 2026-09-18 -XANTHOSINE InChIKey UBORTCNDUKBEOP-UUOKFMHZSA-N Marvin 26.1 7 2026-09-18 -XANTHOSINE-5-PHOSPHATE SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-18 -XANTHOSINE-5-PHOSPHATE InChI 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CCC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -a-5-alpha-deoxyadenosine-5-phosphate-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C15H19N5O14P3 -3 Marvin 26.1 7 2026-09-18 -a-5-deoxyribose-5-phosphate-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C10H15O15P3 -4 Marvin 26.1 7 2026-09-18 -a-Cgs-linked-beta-12-glucan SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H71O36 0 Marvin 26.1 7 2026-09-18 -a-DNA-3-alpha-beta-unsaturated-aldehyde SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2 -2 Marvin 26.1 7 2026-09-18 -a-DNA-3-deoxyribose-5-phosphate SMILE OC1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C10H16O12P2 -2 Marvin 26.1 7 2026-09-18 -a-DNA-methyl-phosphotriester SMILE COP(=O)(OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C11H17O14P3 -2 Marvin 26.1 7 2026-09-18 -a-DNA-nucleotide-3-phosphoglycolaldehyde SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OCC=O C7H10O10P2 -2 Marvin 26.1 7 2026-09-18 -a-DNA-nucleotide-3-phosphoglycolate SMILE [O-]C(=O)COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C7H9O11P2 -3 Marvin 26.1 7 2026-09-18 -a-DNA-phosphotriester SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3 -2 Marvin 26.1 7 2026-09-18 -a-YedK-protein-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NOS 1 Marvin 26.1 7 2026-09-18 -a-denuded-peptidoglycan SMILE C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O C38H58N4O25 -2 Marvin 26.1 7 2026-09-18 -a-guanidinohydantoin-lesion-in-DNA SMILE NC(=[NH2+])NC1N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H28N5O21P4 -3 Marvin 26.1 7 2026-09-18 -a-hepta-acylated-core-oligosaccharide-li SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO[C@H]8O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-18 -a-hepta-acylated-core-oligosaccharide-li InChI InChI=1S/C178H322N2O90P4/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-122(198)244-103(78-71-64-57-50-39-32-25-18-11-4)85-120(196)179-127-157(253-125(201)84-102(188)77-70-63-56-49-38-31-24-17-10-3)133(207)117(249-166(127)270-274(236,237)238)99-240-165-128(180-121(197)86-104(79-72-65-58-51-40-33-26-19-12-5)245-123(199)81-74-67-60-53-42-35-28-21-14-7)158(254-126(202)87-105(80-73-66-59-52-41-34-27-20-13-6)246-124(200)83-76-69-61-54-47-44-37-30-23-16-9-2)156(267-271(227,228)229)119(252-165)101-243-177(175(223)224)89-113(264-178(176(225)226)88-106(189)129(203)151(265-178)109(192)92-183)155(154(266-177)111(194)94-185)259-172-147(221)160(163(268-272(230,231)232)152(257-172)110(193)93-184)262-173-148(222)161(164(269-273(233,234)235)153(258-173)112(195)97-239-168-143(217)137(211)140(214)149(255-168)107(190)90-181)261-171-146(220)159(134(208)118(251-171)100-241-167-142(216)135(209)130(204)114(95-186)247-167)260-174-162(139(213)131(205)115(96-187)248-174)263-170-145(219)136(210)132(206)116(250-170)98-242-169-144(218)138(212)141(215)150(256-169)108(191)91-182/h102-119,127-174,181-195,203-222H,8-101H2,1-7H3,(H,179,196)(H,180,197)(H,223,224)(H,225,226)(H2,227,228,229)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/p-12/t102-,103-,104-,105-,106-,107+,108+,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130+,131-,132-,133-,134-,135+,136+,137+,138+,139+,140+,141+,142-,143+,144+,145-,146-,147+,148+,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160-,161-,162-,163-,164-,165-,166-,167+,168+,169+,170-,171-,172-,173+,174-,177-,178-/m1/s1 C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-18 -a-hepta-acylated-core-oligosaccharide-li InChIKey HBSJMYYJOHZZNK-YCGRLTLFSA-B Marvin 26.1 7 2026-09-18 -a-long-chain-alcohol SMILE OC[*] CH3O 0 Marvin 26.1 7 2026-09-18 -a-mature-triacylated-lipoprotein SMILE [*]C(=O)N[C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C9H9NO6S 0 Marvin 26.1 7 2026-09-18 -a-murein-lipoprotein SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3 1 Marvin 26.1 7 2026-09-18 -a-pyruvate-dehydrogenase-E2-protein-Nsup SMILE CCCCCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2 1 Marvin 26.1 7 2026-09-18 -a-radical-of-luteolin-7-iOi-diglucuronid SMILE [O]c1ccc(cc1[O-])C1=CC(=O)c2c([O-])cc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C([O-])=O)cc2O1 C27H21O18 -4 Marvin 26.1 7 2026-09-18 -a-radical-of-luteolin-7-iOi-diglucuronid InChI InChI=1S/C27H25O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-27,29-30,32-36H,(H,37,38)(H,39,40)/p-4/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27?/m0/s1 C27H21O18 -4 Marvin 26.1 7 2026-09-18 -a-radical-of-luteolin-7-iOi-diglucuronid InChIKey GBZWMUPVORAWBY-HBUFFLJYSA-J Marvin 26.1 7 2026-09-18 -a-reduced-DsbA-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -a-reduced-DsbC-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -a-reduced-DsbD-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -a-reduced-DsbG-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4S2 1 Marvin 26.1 7 2026-09-18 -a-reduced-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -a-reduced-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -2 Marvin 26.1 7 2026-09-18 -a-single-stranded-DNA-YedK-thiazolidine- SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC1NC(CS1)C([*])=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C18H26NO20P4S -4 Marvin 26.1 7 2026-09-18 -a-single-stranded-DNA-with-ring-opened-a SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 -a-spiroiminodihydantoin-lesion-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C(=O)NC(=O)C11NC(=N)NC1=O C20H25N5O22P4 -4 Marvin 26.1 7 2026-09-18 -a-succinylated-cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C116H186O96 -2 Marvin 26.1 7 2026-09-18 -a-succinylated-cyclic-beta-12-glucan InChI InChI=1S/C116H188O96/c117-5-23-45(139)63(157)81-99(177-23)195-82-64(158)46(140)24(6-118)178-100(82)197-85-67(161)49(143)27(9-121)181-103(85)201-89-71(165)53(147)31(13-125)185-107(89)205-93-75(169)57(151)35(17-129)189-111(93)209-97-79(173)61(155)39(21-175-43(137)3-1-41(133)134)193-115(97)212-96-78(172)60(154)38(20-132)192-114(96)208-92-74(168)56(150)34(16-128)188-110(92)204-88-70(164)52(146)30(12-124)184-106(88)200-84-66(160)48(142)26(8-120)180-102(84)198-86-68(162)50(144)28(10-122)182-104(86)202-90-72(166)54(148)32(14-126)186-108(90)206-94-76(170)58(152)36(18-130)190-112(94)210-98-80(174)62(156)40(22-176-44(138)4-2-42(135)136)194-116(98)211-95-77(171)59(153)37(19-131)191-113(95)207-91-73(167)55(149)33(15-127)187-109(91)203-87-69(163)51(145)29(11-123)183-105(87)199-83-65(159)47(141)25(7-119)179-101(83)196-81/h23-40,45-132,139-174H,1-22H2,(H,133,134)(H,135,136)/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+/m1/s1 C116H186O96 -2 Marvin 26.1 7 2026-09-18 -a-succinylated-cyclic-beta-12-glucan InChIKey UFDDGLSEXYUXOR-FEDVYDQVSA-L Marvin 26.1 7 2026-09-18 -a-thymine-glycol-in-DNA SMILE CC1(O)C(O)N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H28N2O23P4 -4 Marvin 26.1 7 2026-09-18 -a-thymine-in-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2 -2 Marvin 26.1 7 2026-09-18 -a-uracil-in-DNA-I SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C19H24N2O21P4 -4 Marvin 26.1 7 2026-09-18 -a-urea-lesion-in-DNA SMILE NC(=O)N[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C16H24N2O20P4 -4 Marvin 26.1 7 2026-09-18 -aNeuAc-23-bGal-13-bGlcNAC-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19 -1 Marvin 26.1 7 2026-09-18 -agmatinylcytidine34-tRNA-Ile2 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C14H25N7O10P2 0 Marvin 26.1 7 2026-09-18 -alkenyl-glucosinolate SMILE OC[C@H]1O[C@@H](S\C([*]C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14NO9S2 -1 Marvin 26.1 7 2026-09-18 -alpha-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8S2 -1 Marvin 26.1 7 2026-09-18 -alpha-C-phycoerythrins-PEB84 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -alpha-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H34O25S2 -2 Marvin 26.1 7 2026-09-18 -alpha-D-Man-13-beta-D-Man-R SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 -alpha-N-Peptidyl-LGlutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4 -1 Marvin 26.1 7 2026-09-18 -alpha-Phycoerythrocyanins SMILE CCC1=C(C)C(NC1=O)=CC1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -alpha-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O C52H99O 0 Marvin 26.1 7 2026-09-18 -an-HPr-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -an-Nsup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 -an-Nsup1sup-methyladenine-in-DNA SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C11H14N5O9P2 -1 Marvin 26.1 7 2026-09-18 -an-Nsup3sup-methylcytosine-in-DNA SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C10H14N3O10P2 -1 Marvin 26.1 7 2026-09-18 -an-alpha-deoxyadenosine-in-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C20H26N5O19P4 -3 Marvin 26.1 7 2026-09-18 -an-iNisup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2 -1 Marvin 26.1 7 2026-09-18 -an-iNisup1sup-methylguanine-in-DNA SMILE CN1C(N)=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -an-iNisup3sup-ethylcytosine-in-DNA SMILE CC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H16N3O10P2 -1 Marvin 26.1 7 2026-09-18 -an-iNisup3sup-methylthymine-in-DNA SMILE CN1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2 -2 Marvin 26.1 7 2026-09-18 -an-oxanine-in-DNA SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)O1 C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -an-oxidized-DsbA-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -an-oxidized-DsbB-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -an-oxidized-DsbC-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -an-oxidized-DsbD-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -an-oxidized-DsbG-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4S2 1 Marvin 26.1 7 2026-09-18 -an-oxidized-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -an-oxidized-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -an-oxidized-TorY-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4S2 -1 Marvin 26.1 7 2026-09-18 -anthocyanidin-3-coum-rham-gluc-5-gluc SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C42H44O21 0 Marvin 26.1 7 2026-09-18 -anthraniloyl-PqsD SMILE Nc1ccccc1C(=O)SC[C@H]([NH2+][*])C([*])=O C10H11N2O2S 1 Marvin 26.1 7 2026-09-18 -apo-ACP SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-ArmB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-Bmp1 SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-Peptidyl-carrier-proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-PigG SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-PigH SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-PltL SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -apo-malonate-decarboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2 1 Marvin 26.1 7 2026-09-18 -b-D-mannosyl-R SMILE OC[C@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7 1 Marvin 26.1 7 2026-09-18 -b-Hydroxy-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PS 0 Marvin 26.1 7 2026-09-18 -b-Keto-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PS 0 Marvin 26.1 7 2026-09-18 -bDGal-14-RGI SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C36H54O30 -2 Marvin 26.1 7 2026-09-18 -bGalNAc-13-bGlucNAc-14-GlcA-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C36H56N3O30P -1 Marvin 26.1 7 2026-09-18 -bGalNAc-13-bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H41N3O17 1 Marvin 26.1 7 2026-09-18 -bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H40N3O20P -1 Marvin 26.1 7 2026-09-18 -bGalNAc-13-bGlucNAc-14-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C30H49N3O24P 0 Marvin 26.1 7 2026-09-18 -bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12 1 Marvin 26.1 7 2026-09-18 -beta-1-3-Galactans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C30H50O26 0 Marvin 26.1 7 2026-09-18 -beta-1-4-Galactan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C36H60O31 0 Marvin 26.1 7 2026-09-18 -beta-1-6-Galactan SMILE O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C36H60O31 0 Marvin 26.1 7 2026-09-18 -beta-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C8H14NO6 0 Marvin 26.1 7 2026-09-18 -beta-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8S2 -1 Marvin 26.1 7 2026-09-18 -beta-C-phycoerythrins-PEB84 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1[C@@H](C)C(=O)N\C1=C/c1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7S -1 Marvin 26.1 7 2026-09-18 -beta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19 0 Marvin 26.1 7 2026-09-18 -beta-Gal-13-alpha-GalNac-R SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 -beta-Gal-13-beta-Gal-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 -beta-Gal-13-beta-GalNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 -beta-Gal-13-beta-GlcNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 0 Marvin 26.1 7 2026-09-18 -beta-Gal-14-beta-Glc-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11 0 Marvin 26.1 7 2026-09-18 -biotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C32H54N8O6S2 2 Marvin 26.1 7 2026-09-18 -brassicasteryl-glucosides SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H45O 0 Marvin 26.1 7 2026-09-18 -campesteryl-glucosides SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H47O 0 Marvin 26.1 7 2026-09-18 -carbo-me-ur-34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2 -3 Marvin 26.1 7 2026-09-18 -carboxybiotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C33H53N8O8S2 1 Marvin 26.1 7 2026-09-18 -cis-14-isoprene SMILE C\C(C[*])=C\CC\C(C)=C/CC\C(C)=C/C[*] C15H24 0 Marvin 26.1 7 2026-09-18 -cis-19-CP-37-Mex-38-Me-C59-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-21-CP-39-keto-40-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-5-enoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC\C=C/[*] C27H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 -cis-D19-37-MOH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C72H138N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-D19-37-OH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C71H136N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-D21-39-OH-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-D21-39-oxo-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H138N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-19-31-dicyclopropyl-C52-ACPs SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D11-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D13-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-33-3-hydroxyC52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-33-3-oxo-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D15-33-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-35-3-hydroxyC54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-35-3-oxo-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D17-35-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-37-3-hydroxyC56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-37-3-oxo-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D19-37-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D21-39-3-hydroxyC58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D21-39-3-oxo-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D21-39-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D3-15-C34-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D3-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-17-3-hydroxyC36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-17-3-oxo-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-17-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D5-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-19-3-hydroxyC38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-19-3-oxo-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-19-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D7-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-21-3-hydroxyC40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-21-3-oxo-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-cis-D9-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta11-3-hydroxymelissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta11-3-oxo-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta13-3-hydroxylacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta13-3-oxo-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta15-3-hydroxygheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta15-3-oxo-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta17-3-hydroxyC36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta17-3-oxo-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta19-3-hydroxyC38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta19-3-oxo-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta21-3-hydroxyC40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H102N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta21-3-oxo-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta3-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta5-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta5-3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta7-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta7-3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-delta9-3-hydroxymontanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta9-3-oxo-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O10PS 0 Marvin 26.1 7 2026-09-18 -cis-delta9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O9PS 0 Marvin 26.1 7 2026-09-18 -cis-keto-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC([*])=O C60H115O2 0 Marvin 26.1 7 2026-09-18 -cis-methoxy-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O)OC C59H115O2 0 Marvin 26.1 7 2026-09-18 -cis-vaccen-2-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PS 0 Marvin 26.1 7 2026-09-18 -cmnm5se2u-in-tRNA34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=[Se] C12H15N3O13P2Se -2 Marvin 26.1 7 2026-09-18 -coumestans SMILE [*]c1c([*])c([*])c2-c3oc4c([*])c([*])c([*])c([*])c4c3C([*])([*])Oc2c1[*] C15O2 0 Marvin 26.1 7 2026-09-18 -cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C108H180O90 0 Marvin 26.1 7 2026-09-18 -cyclic-beta-12-glucan InChI InChI=1S/C108H180O90/c109-1-19-37(127)55(145)73-91(163-19)181-74-56(146)38(128)20(2-110)164-92(74)183-76-58(148)40(130)22(4-112)166-94(76)185-78-60(150)42(132)24(6-114)168-96(78)187-80-62(152)44(134)26(8-116)170-98(80)189-82-64(154)46(136)28(10-118)172-100(82)191-84-66(156)48(138)30(12-120)174-102(84)193-86-68(158)50(140)32(14-122)176-104(86)195-88-70(160)52(142)34(16-124)178-106(88)197-90-72(162)54(144)36(18-126)180-108(90)198-89-71(161)53(143)35(17-125)179-107(89)196-87-69(159)51(141)33(15-123)177-105(87)194-85-67(157)49(139)31(13-121)175-103(85)192-83-65(155)47(137)29(11-119)173-101(83)190-81-63(153)45(135)27(9-117)171-99(81)188-79-61(151)43(133)25(7-115)169-97(79)186-77-59(149)41(131)23(5-113)167-95(77)184-75-57(147)39(129)21(3-111)165-93(75)182-73/h19-162H,1-18H2/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+/m1/s1 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26.1 7 2026-09-18 -epoxy-11-methyl-octadecadienoate-lipid SMILE CCCCCc1cc(C)c(CCCCCCCCC([*])=O)o1 C19H31O2 0 Marvin 26.1 7 2026-09-18 -ferricytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-18 -ferrocytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-18 -fragments-of-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33 -4 Marvin 26.1 7 2026-09-18 -galactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11S -1 Marvin 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CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-CmlP-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Cysteinyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Cysteinyl-PCP-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Glutamyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Glycyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-L-Lysyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-L-Threonyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Prolyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-SAM-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -holo-VibB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PS 0 Marvin 26.1 7 2026-09-18 -hydroxy-phthioceranyl-PKS2 SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PS 0 Marvin 26.1 7 2026-09-18 -hydroxyphenyl-thiazolinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PS2 0 Marvin 26.1 7 2026-09-18 -i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21 0 Marvin 26.1 7 2026-09-18 -iota-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H32O31S4 -4 Marvin 26.1 7 2026-09-18 -javose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-18 -javose InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6-,7?/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-18 -javose InChIKey YLAMTMNJXPWCQN-YDEIVXIUSA-N Marvin 26.1 7 2026-09-18 -kappa-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O25S2 -2 Marvin 26.1 7 2026-09-18 -long-chain-fatty-acyl-MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PS 0 Marvin 26.1 7 2026-09-18 -m7G5-pppAm-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O20P4 -2 Marvin 26.1 7 2026-09-18 -m7G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C51H63N23O38P7 -4 Marvin 26.1 7 2026-09-18 -m7G5-pppR-mRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O20P4 -3 Marvin 26.1 7 2026-09-18 -m7G5-pppRm-R-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C22H31N5O26P5 -4 Marvin 26.1 7 2026-09-18 -m7G5-pppRm-Rm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1OP([O-])(=O)O[*] C23H33N5O26P5 -4 Marvin 26.1 7 2026-09-18 -m7G5-pppRm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)O[*] C17H24N5O20P4 -3 Marvin 26.1 7 2026-09-18 -m7G5-pppm6Am-mRNAs SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](OP([O-])(=O)O[*])[C@H]1OC C23H30N10O20P4 -3 Marvin 26.1 7 2026-09-18 -mNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -mRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -mRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -mRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -mRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -mRNAs-with-5-diphosphate SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2 -2 Marvin 26.1 7 2026-09-18 -mRNAs-with-5-monophosphate SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -mRNAs-with-5-triphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO10P3 -3 Marvin 26.1 7 2026-09-18 -malonyl-PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 -malonyl-RedN SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PS -1 Marvin 26.1 7 2026-09-18 -mcm5s2U-34-tRNA SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C12H14N2O13P2S -2 Marvin 26.1 7 2026-09-18 -mcmo5U34m-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC(=O)OC)C(=O)NC1=O C13H16N2O15P2 -2 Marvin 26.1 7 2026-09-18 -medium-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC[*] C27H40N7O17P3S -3 Marvin 26.1 7 2026-09-18 -methanofuran-d SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-18 -methanofuran-d InChI InChI=1S/C49H67N9O23/c50-22-28-21-26(24-81-28)23-80-27-3-1-25(2-4-27)19-20-52-36(59)13-6-30(44(68)69)54-38(61)15-8-32(46(72)73)56-40(63)17-10-34(48(76)77)58-42(65)18-11-35(49(78)79)57-41(64)16-9-33(47(74)75)55-39(62)14-7-31(45(70)71)53-37(60)12-5-29(51)43(66)67/h1-4,21,24,29-35H,5-20,22-23,50-51H2,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-11/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-18 -methanofuran-d InChIKey SVNKGCXYEYYHLT-POFDKVPJSA-C Marvin 26.1 7 2026-09-18 -mnm5GeS2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(SC\C=C(/C)CCC=C(C)C)=NC1=O C21H32N3O11P2S -1 Marvin 26.1 7 2026-09-18 -mnm5SeP2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O14P3Se -3 Marvin 26.1 7 2026-09-18 -mu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H36O33S4 -4 Marvin 26.1 7 2026-09-18 -mycocerosyl-MAS SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]([*])CCCCCCCCCCCCC[*] C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 -n-Acetyl-n-2-keto-compounds SMILE CC(=O)[C@@H]([*])CC([*])=O C5H6O2 0 Marvin 26.1 7 2026-09-18 -n-Alkanals SMILE [*]CCC=O C3H5O 0 Marvin 26.1 7 2026-09-18 -n-methylthioalkylhydroximate SMILE CS[*]CC\C(S)=N\O C4H9NOS2 0 Marvin 26.1 7 2026-09-18 -nu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O39S6 -6 Marvin 26.1 7 2026-09-18 -omega-hydroxyalkyl-glucosinolates SMILE OC[C@H]1O[C@@H](S\C(CC[*]O)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO10S2 -1 Marvin 26.1 7 2026-09-18 -omega-methylsulfinylalkylglucosinolate SMILE CS(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10S3 -1 Marvin 26.1 7 2026-09-18 -omega-methylsulfonylalkylglucosinolate SMILE CS(=O)(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO11S3 -1 Marvin 26.1 7 2026-09-18 -orsellinoyl-PKS SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PS 0 Marvin 26.1 7 2026-09-18 -p-his-tRNAS SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2 -3 Marvin 26.1 7 2026-09-18 -pABA-synthase-L-tyrosine SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2 1 Marvin 26.1 7 2026-09-18 -pABA-synthase-glycine SMILE [*][NH2+]CC([*])=O C2H4NO 1 Marvin 26.1 7 2026-09-18 -pGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3 -4 Marvin 26.1 7 2026-09-18 -pNAPE SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C\[*])OC([*])=O C9H12NO8P -1 Marvin 26.1 7 2026-09-18 -phenolcarboxyphthiodiolenone-PpsAE-PKS SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C49H82N3O13PS 0 Marvin 26.1 7 2026-09-18 -phosphoethanolamine-cellulose SMILE [NH3+]CCOP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C28H52N2O25P2 0 Marvin 26.1 7 2026-09-18 -pinolenoyl-lipid SMILE CCCCC\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H29O 0 Marvin 26.1 7 2026-09-18 -piperidine-3-carboxylate SMILE [O-]C(=O)C1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-18 -piperidine-3-carboxylate InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-18 -piperidine-3-carboxylate InChIKey XJLSEXAGTJCILF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33 -4 Marvin 26.1 7 2026-09-18 -pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C39H45N18O34P7 -7 Marvin 26.1 7 2026-09-18 -pppGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H19N5O23P5 -5 Marvin 26.1 7 2026-09-18 -protein-L-glutamate-O4-methyl-ester SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3 1 Marvin 26.1 7 2026-09-18 -pyruvate-dehydrogenase-E2-lipoyl-carrier SMILE [NH3+]CCCCC([NH2+][*])C(=O)C[*] C7H16N2O 2 Marvin 26.1 7 2026-09-18 -pyruvate-water-dikinase SMILE O[*] HO 0 Marvin 26.1 7 2026-09-18 -pyruvate-water-dikinase-P SMILE OP([O-])(=O)O[*] HO4P -1 Marvin 26.1 7 2026-09-18 -rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -rRNA-Containing-2-O-Methylguanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -s-Triazines SMILE c1ncncn1 C3H3N3 0 Marvin 26.1 7 2026-09-18 -s-Triazines InChI InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H C3H3N3 0 Marvin 26.1 7 2026-09-18 -s-Triazines InChIKey JIHQDMXYYFUGFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -sLc4Cer SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31 -1 Marvin 26.1 7 2026-09-18 -sLea-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23 -1 Marvin 26.1 7 2026-09-18 -sLex-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23 -1 Marvin 26.1 7 2026-09-18 -sialyl-28-sialyl-glycoside SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[*])C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H33N2O17 -2 Marvin 26.1 7 2026-09-18 -snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -solanapyrone-B SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 -solanapyrone-B InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 -solanapyrone-B InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -solanapyrone-E SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-18 -solanapyrone-E InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-18 -solanapyrone-E InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -ssDNA-Apurinic-Apyrimidinic-Site SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4 -4 Marvin 26.1 7 2026-09-18 -ssDNA-DNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C30H44O41P9 -9 Marvin 26.1 7 2026-09-18 -ssDNA-RNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C30H44O44P9 -9 Marvin 26.1 7 2026-09-18 -ssRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4 -4 Marvin 26.1 7 2026-09-18 -stearoyl-MAS SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PS 0 Marvin 26.1 7 2026-09-18 -stigmasteryl-ester-18-2 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2 0 Marvin 26.1 7 2026-09-18 -stigmasteryl-esters-18-3 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2 0 Marvin 26.1 7 2026-09-18 -tRNA-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 -tRNA-2-thiouridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 -tRNA-2methyladenine-37 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-4-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=S)NC1=O C9H10N2O11P2S -2 Marvin 26.1 7 2026-09-18 -tRNA-Adenine-22 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Adenine-58 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Adenine-9 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Adenosines-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Arg-adenosine34 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Arg-inosine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-2-O-Methylcytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-2-O-Methylguanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-2-O-Methyluridines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-5-Methylcytosine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-5AminoMe-2-ThioUrdines SMILE [NH3+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H14N3O11P2S -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-5MeAminoMe-2-ThioU SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C11H16N3O11P2S -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-6Isopentenyladenosine SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-MethylAdenine-22 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-MethylAdenine-58 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-MethylAdenine-9 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-Methylguanine SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N1-Methylguanine-9 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-DiMeGua-26-DiMeGua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C24H30N10O18P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Dimetgua-26-MeGua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C23H28N10O18P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Dimethylgua-26-Gua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C22H26N10O18P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Dimethylguanines SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Methylgua-26-Gua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C21H24N10O18P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Methylguanine SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Methylguanine-10 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Methylguanine-26 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-Methylguanine-6 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-dimethylguanine-10 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N2-dimethylguanine-26 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Containing-N7-Methylguanine-46 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Dihydrouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Epoxyqueuosines SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-Inosines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-N1-methylpseudouridine-54 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-PreQ0 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C#N)C(=O)N1 C12H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Ribothymidines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-Sec SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -tRNA-adenine-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-archaeosine SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O11P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-containing-5-2-Meoxy-2-OxEt-uridine SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O14P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-5-CarbMeAminome-2-ThioU SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=S C12H15N3O13P2S -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-5-CarbMeAminome-2-methUr SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O14P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-5-CarbMeAminome-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-5-taurinomethyluridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=O C12H16N3O15P2S -3 Marvin 26.1 7 2026-09-18 -tRNA-containing-5Me-uridine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-5Me-uridine54 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-containing-CarbMe-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2 -3 Marvin 26.1 7 2026-09-18 -tRNA-guanosine18 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-ms2io6A37-trans SMILE CSc1nc2n(cnc2c(NC\C=C(/C)CO)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H22N5O11P2S -1 Marvin 26.1 7 2026-09-18 -tRNA-precursors SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3 -3 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine-31 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-pseudouridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNA-with-5-taurinomethyl-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=S C12H16N3O14P2S2 -3 Marvin 26.1 7 2026-09-18 -tRNA-with-7-aminomethyl-7-deazaguanine SMILE NC1=Nc2c(c(C[NH3+])cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H16N5O11P2 -1 Marvin 26.1 7 2026-09-18 -tRNA-with-uridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-Containing-4-demethylwyosine-37 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C2=O)n1 C13H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-Containing-isowyosine-37 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1C C14H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-Containing-methylwyosine-37 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C15H17N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-Containing-wyosine-37 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C14H15N5O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAPhe-wybutosine SMILE COC(=O)N[C@@H](CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O15P2 -2 Marvin 26.1 7 2026-09-18 -tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -tRNAs-Asp-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 -tRNAs-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2 -2 Marvin 26.1 7 2026-09-18 -tRNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAs-containing-epoxy-quenosine SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2 -1 Marvin 26.1 7 2026-09-18 -tRNAs-with-CCA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3 -1 Marvin 26.1 7 2026-09-18 -tRNAs-with-N7-methyl-guanine SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2 -1 Marvin 26.1 7 2026-09-18 -tRNAs-with-cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2 -2 Marvin 26.1 7 2026-09-18 -tRNAs-with-glutamylated-queuosine SMILE NC1=Nc2c(c(CNC3C=C[C@H]([NH2+][C@@H](CCC([O-])=O)C([O-])=O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C22H27N6O16P2 -3 Marvin 26.1 7 2026-09-18 -tRNAs-with-queuine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 -tRNAs-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2 -1 Marvin 26.1 7 2026-09-18 -theta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2OS([O-])(=O)=O)O3)[C@H](OS([O-])(=O)=O)[C@@H](O[*])[C@H]1O C24H32O31S4 -4 Marvin 26.1 7 2026-09-18 -trans-18-CP-37-Mex-38-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C74H142N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-2-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-3-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3S -3 Marvin 26.1 7 2026-09-18 -trans-D18-37-MOH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-D18-37-OH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H138N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D21-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-D9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D11-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D11-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D13-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D13-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D15-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D15-33-C52-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D17-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D17-35-C54-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D19-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D19-37-C56-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D21-39-C58-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D5-17-C36-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D5-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D7-19-C38-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D7-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D9-21-C40-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D2-cis-cis-D9-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-D20-39-OH-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H142N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-D20-39-oxo-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PS 0 Marvin 26.1 7 2026-09-18 -trans-delta2-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-delta2-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-delta2-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 -trans-delta2-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PS 0 Marvin 26.1 7 2026-09-18 -type-IV-prepillin SMILE [*][NH2+]CC(=O)N[C@@H](Cc1ccccc1)C([*])=O C11H13N2O2 1 Marvin 26.1 7 2026-09-18 -yW-58 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O13P2 -1 Marvin 26.1 7 2026-09-18 -yW-72 SMILE CN1c2nc(C)c(CC[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O13P2 -2 Marvin 26.1 7 2026-09-18 -yW-86 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1CC[C@H]([NH3+])C([O-])=O C17H20N6O13P2 -2 Marvin 26.1 7 2026-09-18 ++-5-oxo-1-2-campholide SMILE CC1(C)[C@H]2CC(=O)O[C@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-22 ++-5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-22 ++-5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-QUBYGPBYSA-N Marvin 26.1 7 2026-09-22 ++-bornyl-diphosphate SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 ++-bornyl-diphosphate InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 ++-bornyl-diphosphate InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 ++-epi-beta-santalene SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-22 ++-epi-beta-santalene InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-22 ++-epi-beta-santalene InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +--5-oxo-1-2-campholide SMILE CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-22 +--5-oxo-1-2-campholide InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3/t6-,10+/m1/s1 C10H14O3 0 Marvin 26.1 7 2026-09-22 +--5-oxo-1-2-campholide InChIKey UDJVKSCOEHSXBZ-LDWIPMOCSA-N Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONOL SMILE C[C@@H](O)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C13H20O3 0 Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONOL InChI InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONOL InChIKey KPQMCAKZRXOZLB-KOIHBYQTSA-N Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONONE SMILE CC(=O)\C=C\[C@]1(O)C(C)=CC(=O)CC1(C)C C13H18O3 0 Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONONE InChI InChI=1S/C13H18O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,16H,8H2,1-4H3/b6-5+/t13-/m0/s1 C13H18O3 0 Marvin 26.1 7 2026-09-22 +--6-HYDROXY-3-OXO-ALPHA-IONONE InChIKey JJRYPZMXNLLZFH-GFUIURDCSA-N Marvin 26.1 7 2026-09-22 +--ABIETADIENE SMILE CC(C)C1=CC2=CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2CC1 C20H32 0 Marvin 26.1 7 2026-09-22 +--ABIETADIENE InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +--ABIETADIENE InChIKey BBPXZLJCPUPNGH-CMKODMSKSA-N Marvin 26.1 7 2026-09-22 +--CAMPHOR SMILE CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +--CAMPHOR InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +--CAMPHOR InChIKey DSSYKIVIOFKYAU-OIBJUYFYSA-N Marvin 26.1 7 2026-09-22 +--EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +--EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +--EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-22 +--MENTHOL SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O C10H20O 0 Marvin 26.1 7 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InChI InChI=1S/C10H14O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6,8H,3-5H2,1-2H3/t8-,10+/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-22 +-SABINONE InChIKey PBLWMCQDAGOTPV-SCZZXKLOSA-N Marvin 26.1 7 2026-09-22 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H76NO8P 0 Marvin 26.1 7 2026-09-22 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChI InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H76NO8P 0 Marvin 26.1 7 2026-09-22 +1-183-2-183-SN-GLYCEROL-PHOSPHOCHOLINE InChIKey XXKFQTJOJZELMD-JICBSJGISA-N Marvin 26.1 7 2026-09-22 +1-2-Beta-D-Glucans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H70O36R2 0 Marvin 26.1 7 2026-09-22 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C40H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/t38-/m1/s1 C40H80NO8P 0 Marvin 26.1 7 2026-09-22 +1-2-DIPALMITOYLPHOSPHATIDYLCHOLINE InChIKey KILNVBDSWZSGLL-KXQOOQHDSA-N Marvin 26.1 7 2026-09-22 +1-2-Dialkylglycerols SMILE OC[C@@H](CO[*])O[*] C3H6O3R2 0 Marvin 26.1 7 2026-09-22 +1-2-Diglycerides SMILE OCC(COC([*])=O)OC([*])=O 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26.1 7 2026-09-22 +1-3-Diacylglycerols SMILE OC(COC([*])=O)COC([*])=O C5H6O5R2 0 Marvin 26.1 7 2026-09-22 +1-3-Diglycerides SMILE OC(COC([*])=O)COC([*])=O C5H6O5R2 0 Marvin 26.1 7 2026-09-22 +1-3-Fucan SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O[*])[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[*])[C@@H](O[*])[C@@H]4O[*])[C@@H]3O[*])[C@@H]2O[*])[C@@H]1O[*] C24H32O17R10 0 Marvin 26.1 7 2026-09-22 +1-3-alpha-D-Glucans SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +1-3-beta-D-Glucans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +1-3-or-4-Fucan SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O[*])[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[*])[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O[*])[C@@H](O[*])[C@@H]5O[*])[C@@H](O[*])[C@@H]4O[*])[C@@H]3O[*])[C@@H](O[*])[C@@H]2O[*])[C@@H]1O[*] C30H40O21R12 0 Marvin 26.1 7 2026-09-22 +1-34-DIMETHYLPHENYLETHANE-12-DIOL SMILE Cc1ccc(cc1C)C(O)CO C10H14O2 0 Marvin 26.1 7 2026-09-22 +1-34-DIMETHYLPHENYLETHANE-12-DIOL InChI InChI=1S/C10H14O2/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5,10-12H,6H2,1-2H3 C10H14O2 0 Marvin 26.1 7 2026-09-22 +1-34-DIMETHYLPHENYLETHANE-12-DIOL InChIKey KVNYZDJRJUBWOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-4-D-xylooligosaccharides SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)OC[C@H]1O[*] C20H32O17R2 0 Marvin 26.1 7 2026-09-22 +1-4-Fucan SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]3[C@H](C)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[*])[C@@H](O[*])[C@@H]4O[*])[C@@H](O[*])[C@@H]3O[*])[C@@H](O[*])[C@@H]2O[*])[C@@H](O[*])[C@H](O[*])[C@@H]1O[*] C24H32O17R10 0 Marvin 26.1 7 2026-09-22 +1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN SMILE C[NH2+]C[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +1-4-HYDROXYPHENYL-2-METHYLAMINOETHAN InChIKey YRCWQPVGYLYSOX-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +1-4-Mannan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +1-4-alpha-D-Glucan SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +1-4-alpha-D-galacturonosyl SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C18H21O17R2 -3 Marvin 26.1 7 2026-09-22 +1-4-beta-D-Glucan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19R2 0 Marvin 26.1 7 2026-09-22 +1-4-beta-Xylan SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)OC[C@H]1O[*] C20H32O17R2 0 Marvin 26.1 7 2026-09-22 +1-5-Galactofuran SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC([C@@H](CO)O[C@@H]2OC([C@H](O)CO[C@@H]3OC([C@@H](CO)O[C@@H]4OC([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C88H144NO36P2 -3 Marvin 26.1 7 2026-09-22 +1-5-Galactofuran InChI InChI=1S/C88H147NO36P2/c1-48(2)23-14-24-49(3)25-15-26-50(4)27-16-28-51(5)29-17-30-52(6)31-18-32-53(7)33-19-34-54(8)35-20-36-55(9)37-21-38-56(10)39-22-40-57(11)41-42-113-126(108,109)125-127(110,111)124-83-65(89-59(13)94)66(97)80(62(44-91)115-83)122-85-73(104)67(98)77(58(12)114-85)118-88-76(107)71(102)82(123-88)64(46-93)117-87-75(106)69(100)79(120-87)61(96)47-112-84-72(103)70(101)81(121-84)63(45-92)116-86-74(105)68(99)78(119-86)60(95)43-90/h23,25,27,29,31,33,35,37,39,41,58,60-88,90-93,95-107H,14-22,24,26,28,30,32,34,36,38,40,42-47H2,1-13H3,(H,89,94)(H,108,109)(H,110,111)/p-3/b49-25+,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-/t58-,60+,61+,62+,63+,64+,65+,66+,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77-,78?,79?,80+,81?,82?,83-,84+,85-,86+,87+,88+/m0/s1 C88H144NO36P2 -3 Marvin 26.1 7 2026-09-22 +1-5-Galactofuran InChIKey MUGCJJOLCONNDA-ARECYHNHSA-K Marvin 26.1 7 2026-09-22 +1-5-L-Arabinooligosaccharides SMILE O[C@@H]1[C@@H](O)[C@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1CO[*] C30H48O25R2 0 Marvin 26.1 7 2026-09-22 +1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c[nH+]c(CC([O-])=O)c1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-22 +1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE InChI InChI=1S/C10H15N2O9P/c13-7(14)1-5-2-12(4-11-5)10-9(16)8(15)6(21-10)3-20-22(17,18)19/h2,4,6,8-10,15-16H,1,3H2,(H,13,14)(H2,17,18,19)/p-2/t6-,8-,9-,10-/m1/s1 C10H13N2O9P -2 Marvin 26.1 7 2026-09-22 +1-5-PHOSPHORIBOSYLIMIDAZOLE-4-ACETATE InChIKey RDQUQBHPMYFYMX-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +1-6-Galactofuran SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC([C@@H](CO)O[C@@H]2OC([C@H](O)CO[C@@H]3OC([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C82H134NO31P2 -3 Marvin 26.1 7 2026-09-22 +1-6-Galactofuran InChI InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-3/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 C82H134NO31P2 -3 Marvin 26.1 7 2026-09-22 +1-6-Galactofuran InChIKey LPTDBNUBCLDANU-QVJGQXIASA-K Marvin 26.1 7 2026-09-22 +1-6-alpha-D-glucan SMILE O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](O[*])[C@@H]1O C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +1-6-anhydro-MurNAc-pentapeptide SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)C2COC(O2)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C31H49N7O14R -1 Marvin 26.1 7 2026-09-22 +1-6-anhydro-MurNAc-tetrapeptide SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)C2COC(O2)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C28H44N6O13R -1 Marvin 26.1 7 2026-09-22 +1-6-beta-D-Glucan SMILE O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C12H20O11R2 0 Marvin 26.1 7 2026-09-22 +1-7-DIMETHYLXANTHINE SMILE CN1C([O-])=Nc2ncn(C)c2C1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +1-7-DIMETHYLXANTHINE InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +1-7-DIMETHYLXANTHINE InChIKey QUNWUDVFRNGTCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +1-ACYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOC SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H49NO8PR 0 Marvin 26.1 7 2026-09-22 +1-ACYL-2-OLEOYL-SN-GLYCERO-3-PHOSPHOCHOL SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO8PR 0 Marvin 26.1 7 2026-09-22 +1-ACYL-2-S-12-HYDROXYOLEOYL-SN-GLYCE SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C27H51NO9PR 0 Marvin 26.1 7 2026-09-22 +1-ACYL-GLYCERONE-3-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)COC([*])=O C4H4O7PR -2 Marvin 26.1 7 2026-09-22 +1-ALKENYL-2-ACYLGLYCEROL SMILE OC[C@@H](CO\C=C\[*])OC([*])=O C6H8O4R2 0 Marvin 26.1 7 2026-09-22 +1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PCHOL SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[N+](C)(C)C C28H49NO7PR 0 Marvin 26.1 7 2026-09-22 +1-ALKYL-2-ARACHIDONYL-SN-GLYCERO-3-PETH SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO[*])COP([O-])(=O)OCC[NH3+] C25H43NO7PR 0 Marvin 26.1 7 2026-09-22 +1-ALKYL-GLYCERONE-3-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)COC[*] C4H6O6PR -2 Marvin 26.1 7 2026-09-22 +1-ALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC[*] C4H9O3R 0 Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-OL SMILE C[C@@H](O)C[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-OL InChI InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-OL InChIKey HXKKHQJGJAFBHI-GSVOUGTGSA-O Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE SMILE [NH3+]CC(=O)COP([O-])([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChI InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +1-AMINO-PROPAN-2-ONE-3-PHOSPHATE InChIKey HIQNVODXENYOFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +1-Acyl-2-Arachidonoyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C24H36O8PR -2 Marvin 26.1 7 2026-09-22 +1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC([*])=O C24H37O5R 0 Marvin 26.1 7 2026-09-22 +1-Acyl-2-Arachidonoyl-PI-4P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C30H46O16P2R -3 Marvin 26.1 7 2026-09-22 +1-Acyl-2-Arachindonoyl-PIs SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C30H47O13PR -1 Marvin 26.1 7 2026-09-22 +1-Acyl-2-Lysophosaphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)COC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +1-Acyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7PR 0 Marvin 26.1 7 2026-09-22 +1-Acyl-sn-glycerols SMILE OC[C@H](O)COC([*])=O C4H7O4R 0 Marvin 26.1 7 2026-09-22 +1-Alkenes SMILE [*]C=C C2H3R 0 Marvin 26.1 7 2026-09-22 +1-Alkenyl-2-Acyl-Glycerol-3P SMILE [O-]P([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7PR2 -2 Marvin 26.1 7 2026-09-22 +1-Alkenyl-glycerol SMILE OC[C@H](O)CO\C=C\[*] C5H9O3R 0 Marvin 26.1 7 2026-09-22 +1-Alkenyl-phosphoglycerol SMILE O[C@H](CO\C=C\[*])COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +1-Alkenylglycerophosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C7H15NO6PR 0 Marvin 26.1 7 2026-09-22 +1-Alkyl-2-acetyl-sn-glycero-3-phosphates SMILE CC(=O)O[C@H](COC[*])COP([O-])([O-])=O C6H10O7PR -2 Marvin 26.1 7 2026-09-22 +1-Alkyl-2-acyl-3D-galactosyl-sn-glycerol SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C10H16O9R2 0 Marvin 26.1 7 2026-09-22 +1-Alkyl-2-acyl-glycerol SMILE OC[C@@H](COC[*])OC([*])=O C5H8O4R2 0 Marvin 26.1 7 2026-09-22 +1-Alkyl-2-acyl-glycerol-3-phosphate SMILE [O-]P([O-])(=O)OC[C@@H](COC[*])OC([*])=O C5H7O7PR2 -2 Marvin 26.1 7 2026-09-22 +1-Alkyl-2-acyl-glycerol-P-Etn SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7PR2 0 Marvin 26.1 7 2026-09-22 +1-Alkyl-glycerol-3-phosphate SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6PR -2 Marvin 26.1 7 2026-09-22 +1-Alkyl-sn-glycero-3-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6PR 0 Marvin 26.1 7 2026-09-22 +1-Alkyl-sn-glycerol-3-phosphate SMILE O[C@H](CO[*])COP([O-])([O-])=O C3H6O6PR -2 Marvin 26.1 7 2026-09-22 +1-Alkyl-sn-glycerol-3-phosphates SMILE O[C@H](COC[*])COP([O-])([O-])=O C4H8O6PR -2 Marvin 26.1 7 2026-09-22 +1-Alpha-Linolenoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8PR -2 Marvin 26.1 7 2026-09-22 +1-Arachidonoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C24H36O8PR -2 Marvin 26.1 7 2026-09-22 +1-Arachidonoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC([*])=O C24H37O5R 0 Marvin 26.1 7 2026-09-22 +1-BETA-D-GALACTOSYL-2-2-HYDROXYACYLS SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)[*] C26H48NO9R 0 Marvin 26.1 7 2026-09-22 +1-Benzopyrans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1[*] C9H3OR7 0 Marvin 26.1 7 2026-09-22 +1-CARBOXYCYCLOHEXANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC(CC1)C([O-])=O C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +1-CARBOXYCYCLOHEXANOYL-COA InChI InChI=1S/C29H46N7O19P3S/c1-29(2,22(39)25(40)32-8-7-18(37)31-9-10-59-28(43)16-5-3-15(4-6-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h13-17,20-22,26,38-39H,3-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/t15?,16?,17-,20-,21-,22+,26-/m1/s1 C29H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +1-CARBOXYCYCLOHEXANOYL-COA InChIKey UJHYDTBZLMASAV-AZKLLKNGSA-H Marvin 26.1 7 2026-09-22 +1-CARBOXYGLUTAMIC_ACID SMILE [NH3+]C(CC(C([O-])=O)C([O-])=O)C([O-])=O C6H7NO6 -2 Marvin 26.1 7 2026-09-22 +1-CARBOXYGLUTAMIC_ACID InChI InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/p-2 C6H7NO6 -2 Marvin 26.1 7 2026-09-22 +1-CARBOXYGLUTAMIC_ACID InChIKey UHBYWPGGCSDKFX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE SMILE [O-]C(=O)C(=C)OP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-22 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChI InChI=1S/C4H5O7P/c1-2(3(5)6)11-12(9,10)4(7)8/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-22 +1-CARBOXYVINYL-CARBOXYPHOSPHONATE InChIKey LPUFGTSGSICQBX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +1-CHLORO-24-DINITROBENZENE SMILE [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O C6H3ClN2O4 0 Marvin 26.1 7 2026-09-22 +1-CHLORO-24-DINITROBENZENE InChI InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H C6H3ClN2O4 0 Marvin 26.1 7 2026-09-22 +1-CHLORO-24-DINITROBENZENE InChIKey VYZAHLCBVHPDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-Cys-Peroxiredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +1-Cys-Peroxiredoxin-L-hydroxycysteine SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2R2S 1 Marvin 26.1 7 2026-09-22 +1-Cys-Peroxiredoxin-S-S-G SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7R2S2 0 Marvin 26.1 7 2026-09-22 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE SMILE CC(=O)C(O)C(O)C(O)C(O)COP([O-])([O-])=O C7H13O9P -2 Marvin 26.1 7 2026-09-22 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChI InChI=1S/C7H15O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h4-7,9-12H,2H2,1H3,(H2,13,14,15)/p-2 C7H13O9P -2 Marvin 26.1 7 2026-09-22 +1-DEOXY-D-ALTRO-HEPTULOSE-7-PHOSPHATE InChIKey QIIZYFWCULOBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +1-DEOXYNOJIRIMYCIN SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +1-DEOXYNOJIRIMYCIN InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +1-DEOXYNOJIRIMYCIN InChIKey LXBIFEVIBLOUGU-JGWLITMVSA-O Marvin 26.1 7 2026-09-22 +1-DEOXYXYLONOJIRIMYCIN SMILE O[C@H]1C[NH2+]C[C@@H](O)[C@@H]1O C5H12NO3 1 Marvin 26.1 7 2026-09-22 +1-DEOXYXYLONOJIRIMYCIN InChI InChI=1S/C5H11NO3/c7-3-1-6-2-4(8)5(3)9/h3-9H,1-2H2/p+1/t3-,4+,5+ C5H12NO3 1 Marvin 26.1 7 2026-09-22 +1-DEOXYXYLONOJIRIMYCIN InChIKey RMCNETIHECSPMZ-SCDXWVJYSA-O Marvin 26.1 7 2026-09-22 +1-ETHYLADENINE SMILE CCn1cnc2ncnc2c1N C7H9N5 0 Marvin 26.1 7 2026-09-22 +1-ETHYLADENINE InChI InChI=1S/C7H9N5/c1-2-12-4-11-7-5(6(12)8)9-3-10-7/h3-4H,2,8H2,1H3 C7H9N5 0 Marvin 26.1 7 2026-09-22 +1-ETHYLADENINE InChIKey NLGIGNOZJPHHML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN SMILE OC[C@H]1O[C@@H](O)[C@H](Oc2ccc3C(=O)c4ccccc4C(=O)c3c2O)[C@@H](O)[C@@H]1O C20H18O9 0 Marvin 26.1 7 2026-09-22 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChI InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(20(27)29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1 C20H18O9 0 Marvin 26.1 7 2026-09-22 +1-HYDROXY-2-BETA-D-GLUCOSYLOXY-910-AN InChIKey QWAIGXQWLALUHA-UJXPUUNTSA-N Marvin 26.1 7 2026-09-22 +1-HYDROXYALKYL-SN-GLYCEROL SMILE OC[C@H](O)COC(O)[*] C4H9O4R 0 Marvin 26.1 7 2026-09-22 +1-Haloalkanes SMILE [*]C[*] CH2R2 0 Marvin 26.1 7 2026-09-22 +1-Hydroxy-2-oxolimonenes SMILE CC(=C)C1CCC(C)(O)C(=O)C1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +1-Hydroxy-2-oxolimonenes InChI InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +1-Hydroxy-2-oxolimonenes InChIKey JEQLRDRDFLXSHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-Hydroxy-3-Oxo-Steroids SMILE CC12CCC3C(CCC4CC(=O)CC(O)C34C)C1CCC2[*] C19H29O2R 0 Marvin 26.1 7 2026-09-22 +1-INDANOL SMILE OC1CCc2ccccc12 C9H10O 0 Marvin 26.1 7 2026-09-22 +1-INDANOL InChI InChI=1S/C9H10O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2 C9H10O 0 Marvin 26.1 7 2026-09-22 +1-INDANOL InChIKey YIAPLDFPUUJILH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-INDANONE SMILE O=C1CCc2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-22 +1-INDANONE InChI InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-22 +1-INDANONE InChIKey QNXSIUBBGPHDDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-KESTOTRIOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +1-KESTOTRIOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(15(29)11(25)8(3-21)33-18)5-30-17(4-22)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +1-KESTOTRIOSE InChIKey VAWYEUIPHLMNNF-OESPXIITSA-N Marvin 26.1 7 2026-09-22 +1-KETO-2-METHYLVALERATE SMILE CCC(C)(O)[C@@H](O)C([O-])=O C6H11O4 -1 Marvin 26.1 7 2026-09-22 +1-KETO-2-METHYLVALERATE InChI InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,6+/m0/s1 C6H11O4 -1 Marvin 26.1 7 2026-09-22 +1-KETO-2-METHYLVALERATE InChIKey PDGXJDXVGMHUIR-UJURSFKZSA-M Marvin 26.1 7 2026-09-22 +1-L-MYO-INOSITOL-1-P SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +1-L-MYO-INOSITOL-1-P InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +1-L-MYO-INOSITOL-1-P InChIKey INAPMGSXUVUWAF-PTQMNWPWSA-L Marvin 26.1 7 2026-09-22 +1-Linoleoyl-2-Acyl-Glycerol-P SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8PR -2 Marvin 26.1 7 2026-09-22 +1-Linoleoyl-2-Acyl-Glycerols SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H37O5R 0 Marvin 26.1 7 2026-09-22 +1-Linoleoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H36O5R2 0 Marvin 26.1 7 2026-09-22 +1-Linoleoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H36O8PR -2 Marvin 26.1 7 2026-09-22 +1-Linoleoyl-PC SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H49NO8PR 0 Marvin 26.1 7 2026-09-22 +1-Lyso-phospholipids SMILE OC[C@H](COP([O-])(=O)O[*])OC([*])=O C4H6O7PR2 -1 Marvin 26.1 7 2026-09-22 +1-Lysophosphatidates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +1-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9PR -1 Marvin 26.1 7 2026-09-22 +1-Lysophosphatidylserines SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](CO)OC([*])=O)C([O-])=O C7H12NO9PR -1 Marvin 26.1 7 2026-09-22 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE COn1cc(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)c2ccccc12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C17H22N2O10S2/c1-27-19-7-9(10-4-2-3-5-11(10)19)6-13(18-29-31(24,25)26)30-17-16(23)15(22)14(21)12(8-20)28-17/h2-5,7,12,14-17,20-23H,6,8H2,1H3,(H,24,25,26)/p-1/b18-13-/t12-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +1-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey PKKMITFKYRCCOL-JMZFCNQTSA-M Marvin 26.1 7 2026-09-22 +1-METHYL-MYO-INOSITOL SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +1-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4+,5-,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +1-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-AGZHHQKVSA-N Marvin 26.1 7 2026-09-22 +1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-22 +1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-22 +1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1-METHYLADENOSINE SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=[NH2+] C11H16N5O4 1 Marvin 26.1 7 2026-09-22 +1-METHYLADENOSINE InChI InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O4 1 Marvin 26.1 7 2026-09-22 +1-METHYLADENOSINE InChIKey GFYLSDSUCHVORB-IOSLPCCCSA-O Marvin 26.1 7 2026-09-22 +1-MONOGLYCERIDE SMILE OCC(O)COC([*])=O C4H7O4R 0 Marvin 26.1 7 2026-09-22 +1-Methyl-3-Phenylureas SMILE CNC(=O)Nc1ccc([*])c([*])c1 C8H8N2OR2 0 Marvin 26.1 7 2026-09-22 +1-O-ALKYL-2-ACETYL-3-ACYL-SN-GLYCEROL SMILE CC(=O)O[C@H](COC[*])COC([*])=O C7H10O5R2 0 Marvin 26.1 7 2026-09-22 +1-O-ALKYL-2-ACETYL-SN-GLYCEROL SMILE CC(=O)O[C@@H](CO)COC[*] C6H11O4R 0 Marvin 26.1 7 2026-09-22 +1-O-GALLOYL-BETA-D-GLUCOSE SMILE OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-22 +1-O-GALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-22 +1-O-GALLOYL-BETA-D-GLUCOSE InChIKey GDVRUDXLQBVIKP-HQHREHCSSA-N Marvin 26.1 7 2026-09-22 +1-O-SINAPOYL-BETA-D-GLUCOSE SMILE COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C17H22O10 0 Marvin 26.1 7 2026-09-22 +1-O-SINAPOYL-BETA-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1 C17H22O10 0 Marvin 26.1 7 2026-09-22 +1-O-SINAPOYL-BETA-D-GLUCOSE InChIKey XRKBRPFTFKKHEF-DGDBGZAXSA-N Marvin 26.1 7 2026-09-22 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(O)c(O)c2)O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O C20H20O14 0 Marvin 26.1 7 2026-09-22 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChI InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(30)32-5-12-15(27)16(28)17(29)20(33-12)34-19(31)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-29H,5H2/t12-,15-,16+,17-,20+/m1/s1 C20H20O14 0 Marvin 26.1 7 2026-09-22 +1-O6-O-DIGALLOYL-BETA-D-GLUCOSE InChIKey LYGRISUQIZNHGM-IVABAYMNSA-N Marvin 26.1 7 2026-09-22 +1-Oleoyl-2-Acyl-Glycerol-P SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8PR -2 Marvin 26.1 7 2026-09-22 +1-Oleoyl-2-Acyl-Glycerols SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H39O5R 0 Marvin 26.1 7 2026-09-22 +1-Oleoyl-L-Phosphatidate SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H38O8PR -2 Marvin 26.1 7 2026-09-22 +1-Oleoyl-PC SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H51NO8PR 0 Marvin 26.1 7 2026-09-22 +1-PALMITOYLGLYCEROL-3-PHOSPHATE SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H37O7P -2 Marvin 26.1 7 2026-09-22 +1-PALMITOYLGLYCEROL-3-PHOSPHATE InChI InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)/p-2/t18-/m1/s1 C19H37O7P -2 Marvin 26.1 7 2026-09-22 +1-PALMITOYLGLYCEROL-3-PHOSPHATE InChIKey YNDYKPRNFWPPFU-GOSISDBHSA-L Marvin 26.1 7 2026-09-22 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-34-BISPH SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-35-BISPH SMILE O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1OP([O-])([O-])=O C11H14O19P3R2 -5 Marvin 26.1 7 2026-09-22 +1-PHOSPHATIDYL-1D-MYO-INOSITOL-5-PHOSPHA SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +1-PHOSPHATIDYL-MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13PR2 -1 Marvin 26.1 7 2026-09-22 +1-PHOSPHATIDYL-MYO-INOSITOL-2-MANNOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C17H26O18PR2 -1 Marvin 26.1 7 2026-09-22 +1-PYROLINE-2-CARBOXYLATE SMILE [O-]C(=O)C1=NCCC1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +1-PYROLINE-2-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-3H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +1-PYROLINE-2-CARBOXYLATE InChIKey RHTAIKJZSXNELN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +1-Palmitoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C20H36O8PR -2 Marvin 26.1 7 2026-09-22 +1-Palmitoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C20H37O5R 0 Marvin 26.1 7 2026-09-22 +1-Phosphatidyl-2-O-D-Ala-Glycerol SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11PR2 0 Marvin 26.1 7 2026-09-22 +1-RADYL-2-ACETYL-SN-GLYCERO-3-PHOSPHOLIP SMILE CC(=O)O[C@H](CO[*])COP([O-])(=O)O[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +1-RADYL-2-ACYL-SN-GLYCERO-3-PHOSPHOLIPID SMILE O[C@H](CO[*])COP([O-])(=O)O[*] C3H6O6PR2 -1 Marvin 26.1 7 2026-09-22 +1-SINAPOYL-D-GLUCOSE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H21O10 -1 Marvin 26.1 7 2026-09-22 +1-SINAPOYL-D-GLUCOSE InChI InChI=1S/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/p-1/b4-3+/t11-,13-,14+,15-,17+/m1/s1 C17H21O10 -1 Marvin 26.1 7 2026-09-22 +1-SINAPOYL-D-GLUCOSE InChIKey KKLWTTVTWMTNBP-KYXYLJOWSA-M Marvin 26.1 7 2026-09-22 +1-Stearoyl-2-Acyl-Glycerol-P SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8PR -2 Marvin 26.1 7 2026-09-22 +1-Stearoyl-2-Acyl-Glycerols SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC([*])=O C22H41O5R 0 Marvin 26.1 7 2026-09-22 +1-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H40O8PR -2 Marvin 26.1 7 2026-09-22 +1-Stearoyl-PC SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C27H53NO8PR 0 Marvin 26.1 7 2026-09-22 +1-acyl-2-oleoyl-glyceride SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO)COC([*])=O C22H39O5R 0 Marvin 26.1 7 2026-09-22 +1-acyl-2-oleoyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H38O5R2 0 Marvin 26.1 7 2026-09-22 +1-acyl-2-palmitoleoyl-glycerolipids SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H34O5R2 0 Marvin 26.1 7 2026-09-22 +1-acyl-2-palmitoyl-glycerolipids SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C20H36O5R2 0 Marvin 26.1 7 2026-09-22 +1-acyl-2-stearoyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO[*])COC([*])=O C22H40O5R2 0 Marvin 26.1 7 2026-09-22 +1-alkyl-23-diacylglycerol SMILE [*]COC[C@H](COC([*])=O)OC([*])=O C6H7O5R3 0 Marvin 26.1 7 2026-09-22 +1-alpha-Linolenoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5R2 0 Marvin 26.1 7 2026-09-22 +1-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C29H49NO8PR 0 Marvin 26.1 7 2026-09-22 +1-gamma-Linolenoyl-L-Phosphatidate SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H34O8PR -2 Marvin 26.1 7 2026-09-22 +1-gamma-linolenoyl-2-acyl-glycerolipids SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H34O5R2 0 Marvin 26.1 7 2026-09-22 +1-oleoyl-2-acyl-glycerolipids SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H38O5R2 0 Marvin 26.1 7 2026-09-22 +1-stearidonoyl-2-acyl-glycerolipids SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H32O5R2 0 Marvin 26.1 7 2026-09-22 +1-stearidonoyl-L-Phosphatidate SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC([*])=O C22H32O8PR -2 Marvin 26.1 7 2026-09-22 +1-stearoyl-2-acyl-glycerolipids SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[*])OC([*])=O C22H40O5R2 0 Marvin 26.1 7 2026-09-22 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH SMILE CC(=O)O[C@H]1CC[C@@]2(C)C[C@H](O)C3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O3 0 Marvin 26.1 7 2026-09-22 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChI InChI=1S/C22H34O3/c1-13-7-8-16-11-17-14(2)19(25-15(3)23)9-10-22(17,6)12-18(24)20(13)21(16,4)5/h16-19,24H,2,7-12H2,1,3-6H3/t16-,17+,18-,19-,22-/m0/s1 C22H34O3 0 Marvin 26.1 7 2026-09-22 +10-BETA-HYDROXYTAXA-42011-DIEN-5-ALPH InChIKey BMPKIAPYMZISRD-PQTWGXLHSA-N Marvin 26.1 7 2026-09-22 +10-DEACETYL-2-DEBENZOYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](O)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C22H32O9 0 Marvin 26.1 7 2026-09-22 +10-DEACETYL-2-DEBENZOYLBACCATIN-III InChI InChI=1S/C22H32O9/c1-9-11(24)7-22(29)18(28)16-20(5,17(27)15(26)14(9)19(22,3)4)12(25)6-13-21(16,8-30-13)31-10(2)23/h11-13,15-16,18,24-26,28-29H,6-8H2,1-5H3/t11-,12-,13+,15+,16-,18-,20+,21-,22+/m0/s1 C22H32O9 0 Marvin 26.1 7 2026-09-22 +10-DEACETYL-2-DEBENZOYLBACCATIN-III InChIKey LHXBWTCSJBQSGI-QOBCYHTASA-N Marvin 26.1 7 2026-09-22 +10-DEACETYLBACCATIN-III SMILE CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C([C@@H](O)C1=O)C2(C)C C29H36O10 0 Marvin 26.1 7 2026-09-22 +10-DEACETYLBACCATIN-III InChI InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3/t17-,18-,19+,21+,22-,24-,27+,28-,29+/m0/s1 C29H36O10 0 Marvin 26.1 7 2026-09-22 +10-DEACETYLBACCATIN-III InChIKey YWLXLRUDGLRYDR-ZHPRIASZSA-N Marvin 26.1 7 2026-09-22 +10-DEOXYSARPAGINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3CO C19H22N2O 0 Marvin 26.1 7 2026-09-22 +10-DEOXYSARPAGINE InChI InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H22N2O 0 Marvin 26.1 7 2026-09-22 +10-DEOXYSARPAGINE InChIKey VXTDUGOBAOLMED-PQKPIAESSA-N Marvin 26.1 7 2026-09-22 +10-DESACETYLTAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C C26H38O7 0 Marvin 26.1 7 2026-09-22 +10-DESACETYLTAXUYUNNANIN-C InChI InChI=1S/C26H38O7/c1-13-11-20(32-16(4)28)23-24(33-17(5)29)22-14(2)19(31-15(3)27)9-10-26(22,8)12-18(30)21(13)25(23,6)7/h18-20,22-24,30H,2,9-12H2,1,3-8H3/t18-,19-,20-,22-,23-,24-,26-/m0/s1 C26H38O7 0 Marvin 26.1 7 2026-09-22 +10-DESACETYLTAXUYUNNANIN-C InChIKey RAKDXBHPGCOTQG-SFPMZPPXSA-N Marvin 26.1 7 2026-09-22 +10-FORMYL-DIHYDROFOLATE-GLU-N SMILE NC1=NC2=C(N=C(CN(C=O)c3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H19N7O6R -1 Marvin 26.1 7 2026-09-22 +10-FORMYL-THF SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +10-FORMYL-THF InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +10-FORMYL-THF InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-22 +10-Formyldihydrofolates SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +10-Formyldihydrofolates InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +10-Formyldihydrofolates InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +10-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +10-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-21(23)19-16-13-10-11-14-17-20-22(24)25/h3-4,6-7,9,11-16,18,21,23H,2,5,8,10,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,12-9-,14-11-,16-13-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +10-HDoHE InChIKey DDCYKEYDTGCKAS-SKSHMZPZSA-M Marvin 26.1 7 2026-09-22 +10-HETE SMILE CCCCC\C=C/C\C=C/C(O)\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +10-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,9-8-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +10-HETE InChIKey ZUOCVLADVGGUGH-OVMCANAPSA-M Marvin 26.1 7 2026-09-22 +10-HPODE SMILE CCCCC\C=C/CC(OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +10-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/p-1/b11-8-,15-12+ C18H31O4 -1 Marvin 26.1 7 2026-09-22 +10-HPODE InChIKey YONQBPOWOZLKHS-UEAALKJISA-M Marvin 26.1 7 2026-09-22 +10-HYDROXYDECANOATE SMILE OCCCCCCCCCC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +10-HYDROXYDECANOATE InChI InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +10-HYDROXYDECANOATE InChIKey YJCJVMMDTBEITC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +10-HYDROXYDIHYDROSANGUINARINE SMILE CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12 C20H15NO5 0 Marvin 26.1 7 2026-09-22 +10-HYDROXYDIHYDROSANGUINARINE InChI InChI=1S/C20H15NO5/c1-21-7-13-18(14(22)6-17-20(13)26-9-25-17)11-3-2-10-4-15-16(24-8-23-15)5-12(10)19(11)21/h2-6,22H,7-9H2,1H3 C20H15NO5 0 Marvin 26.1 7 2026-09-22 +10-HYDROXYDIHYDROSANGUINARINE InChIKey UYMYPMGPARAZNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +10-Methyl-3-Oxododecanoyl-ACPs SMILE CC[C@H](C)CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +10-Methyl-3-Oxoundecanoyl-ACPs SMILE CC(C)CCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +10-Methyl-Dodec-2-enoyl-ACPs SMILE CC[C@H](C)CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +10-Methyl-Undec-2-enoyl-ACPs SMILE CC(C)CCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +10-Methyldodecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +10-Methylundecanoyl-ACPs SMILE CC(C)CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +10-OXODECANOATE SMILE [O-]C(=O)CCCCCCCCC=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +10-OXODECANOATE InChI InChI=1S/C10H18O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h9H,1-8H2,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +10-OXODECANOATE InChIKey FYURGFQVSMALOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +10-methyl-3-5-9-11-15-pentahydroxyheptadec-6-enoyl-SpnD SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +1016-DIHYDROXYPALMITATE SMILE OCCCCCCC(O)CCCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-22 +1016-DIHYDROXYPALMITATE InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-22 +1016-DIHYDROXYPALMITATE InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +10xMan-16-Man8GlcNAc2-proteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO[C@H]7O[C@H](CO[C@H]8O[C@H](CO[C@H]9O[C@H](CO[C@H]%10O[C@H](CO[C@H]%11O[C@H](CO[C@H]%12O[C@H](CO[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO[C@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%15O)[C@@H](O)[C@H](O)[C@@H]%14O)[C@@H](O)[C@H](O)[C@@H]%13O)[C@@H](O)[C@H](O)[C@@H]%12O)[C@@H](O)[C@H](O)[C@@H]%11O)[C@@H](O)[C@H](O)[C@@H]%10O)[C@@H](O)[C@H](O)[C@@H]9O)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NC(=O)C[C@H]([NH2+][*])C([*])=O C134H223N4O107R2 1 Marvin 26.1 7 2026-09-22 +11-12-DiHETE SMILE CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +11-12-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h3-4,6,8-10,12-13,18-19,21-22H,2,5,7,11,14-17H2,1H3,(H,23,24)/p-1/b4-3-,8-6-,12-9-,13-10- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +11-12-DiHETE InChIKey DNPZYIPMAWRQQE-BVILWSOJSA-M Marvin 26.1 7 2026-09-22 +11-12-DiHETrE SMILE CCCCC\C=C/CC(O)C(O)C\C=C/C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +11-12-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/p-1/b8-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-22 +11-12-DiHETrE InChIKey LRPPQRCHCPFBPE-KROJNAHFSA-M Marvin 26.1 7 2026-09-22 +11-12-methyleneoctadecanoyl-ACPs SMILE CCCCCCC1CC1CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +11-13-Eicosadienoates SMILE CCCCCCC=CC=CCCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +11-13-Eicosadienoates InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h7-10H,2-6,11-19H2,1H3,(H,21,22)/p-1 C20H35O2 -1 Marvin 26.1 7 2026-09-22 +11-13-Eicosadienoates InChIKey UNFHLCKMPAPDAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +11-Beta-Hydroxysteroids1 SMILE CC12C[C@H](O)C3C(CCC4CCCCC34C)C1CCC2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +11-Cis-Retinyl-Esters SMILE C\C(=C/COC([*])=O)\C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +11-DCE SMILE ClC(Cl)=C C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +11-DCE InChI InChI=1S/C2H2Cl2/c1-2(3)4/h1H2 C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +11-DCE InChIKey LGXVIGDEPROXKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +11-DEOXY-CORTISOL SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-22 +11-DEOXY-CORTISOL InChI InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1 C21H30O4 0 Marvin 26.1 7 2026-09-22 +11-DEOXY-CORTISOL InChIKey WHBHBVVOGNECLV-OBQKJFGGSA-N Marvin 26.1 7 2026-09-22 +11-DEOXYCORTICOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O3 0 Marvin 26.1 7 2026-09-22 +11-DEOXYCORTICOSTERONE InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +11-DEOXYCORTICOSTERONE InChIKey ZESRJSPZRDMNHY-YFWFAHHUSA-N Marvin 26.1 7 2026-09-22 +11-Dimethyl-3-Phenylureas SMILE CN(C)C(=O)Nc1ccc([*])c([*])c1 C9H10N2OR2 0 Marvin 26.1 7 2026-09-22 +11-HDoHE SMILE CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-9-12-15-18-21(23)19-16-13-10-8-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HDoHE InChIKey LTERDCBCHFKFRI-BGKMTWLOSA-M Marvin 26.1 7 2026-09-22 +11-HEPE SMILE CC\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +11-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +11-HEPE InChIKey IDEHSDHMEMMYIR-WSAGHCNZSA-M Marvin 26.1 7 2026-09-22 +11-HETE SMILE CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HETE InChIKey GCZRCCHPLVMMJE-RLZWZWKOSA-M Marvin 26.1 7 2026-09-22 +11-HODE SMILE CCCCC\C=C/C(O)\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HODE InChI InChI=1S/C18H32O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h11-12,14-15,17,19H,2-10,13,16H2,1H3,(H,20,21)/p-1/b14-11-,15-12- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +11-HODE InChIKey GIJZWHLTBMCTJV-GFCQZRJLSA-M Marvin 26.1 7 2026-09-22 +11-HPETE SMILE CCCCC\C=C/C=C/C(C\C=C/C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +11-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +11-HPETE InChIKey PCGWZQXAGFGRTQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-22 +11-HPODE SMILE CCCCC\C=C/C(OO)\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +11-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-8-11-14-17(22-21)15-12-9-6-5-7-10-13-16-18(19)20/h11-12,14-15,17,21H,2-10,13,16H2,1H3,(H,19,20)/p-1/b14-11-,15-12- C18H31O4 -1 Marvin 26.1 7 2026-09-22 +11-HPODE InChIKey PLWDMWAXENHPLY-GFCQZRJLSA-M Marvin 26.1 7 2026-09-22 +11-Hydroxyjasmonates SMILE CC(O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +11-Hydroxyjasmonates InChI InChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2,1H3,(H,15,16)/p-1/b3-2- C12H17O4 -1 Marvin 26.1 7 2026-09-22 +11-Hydroxyjasmonates InChIKey KLPBEXRQJBKPDM-IHWYPQMZSA-M Marvin 26.1 7 2026-09-22 +11-Methyl-3-Oxododecanoyl-ACPs SMILE CC(C)CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +11-Methyl-Dodec-2-enoyl-ACPs SMILE CC(C)CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +11-Methyldodecanoyl-ACPs SMILE CC(C)CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(O)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O5 1 Marvin 26.1 7 2026-09-22 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE InChI InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1 C22H29N2O5 1 Marvin 26.1 7 2026-09-22 +11-O-DEMETHYL-17-O-DEACETYLVINDOLINE InChIKey MNCVVTFLNVITRD-RLFCDOPRSA-O Marvin 26.1 7 2026-09-22 +11-Oxosteroids SMILE CC12CC(=O)C3C(CCC4CCCCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C C20H28O2R 0 Marvin 26.1 7 2026-09-22 +11-cis-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C C20H30O2R 0 Marvin 26.1 7 2026-09-22 +110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE SMILE OC1C=CC=C2c3ccccc3C(=O)C12O C13H10O3 0 Marvin 26.1 7 2026-09-22 +110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE InChI InChI=1S/C13H10O3/c14-11-7-3-6-10-8-4-1-2-5-9(8)12(15)13(10,11)16/h1-7,11,14,16H C13H10O3 0 Marvin 26.1 7 2026-09-22 +110-DIHYDRO-110-DIHYDROXYFLUOREN-9-ONE InChIKey CZWUUOGKBHOBEC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +111-TRICHLOROETHANE SMILE CC(Cl)(Cl)Cl C2H3Cl3 0 Marvin 26.1 7 2026-09-22 +111-TRICHLOROETHANE InChI InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3 C2H3Cl3 0 Marvin 26.1 7 2026-09-22 +111-TRICHLOROETHANE InChIKey UOCLXMDMGBRAIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1112-TETRACHLOROETHANE SMILE ClCC(Cl)(Cl)Cl C2H2Cl4 0 Marvin 26.1 7 2026-09-22 +1112-TETRACHLOROETHANE InChI InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 C2H2Cl4 0 Marvin 26.1 7 2026-09-22 +1112-TETRACHLOROETHANE InChIKey QVLAWKAXOMEXPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +112-DIAMINOOCTANE SMILE [NH3+]CCCCCCCCCCCC[NH3+] C12H30N2 2 Marvin 26.1 7 2026-09-22 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InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+ C17H27O3 -1 Marvin 26.1 7 2026-09-22 +12-HHTrE InChIKey KUKJHGXXZWHSBG-FQWDWNLFSA-M Marvin 26.1 7 2026-09-22 +12-HPETE SMILE CCCCC\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +12-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +12-HPETE InChIKey ZIOZYRSDNLNNNJ-VXBMJZGYSA-M Marvin 26.1 7 2026-09-22 +12-HYDROXYDIHYDROCHELIRUBINE SMILE COc1cc2OCOc2c2CN(C)c3c(cc(O)c4cc5OCOc5cc34)-c12 C21H17NO6 0 Marvin 26.1 7 2026-09-22 +12-HYDROXYDIHYDROCHELIRUBINE InChI InChI=1S/C21H17NO6/c1-22-7-13-19(17(24-2)6-18-21(13)28-9-27-18)12-3-14(23)10-4-15-16(26-8-25-15)5-11(10)20(12)22/h3-6,23H,7-9H2,1-2H3 C21H17NO6 0 Marvin 26.1 7 2026-09-22 +12-HYDROXYDIHYDROCHELIRUBINE InChIKey LEHAJESKGINQOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +12-HpEPE SMILE CC\C=C/C\C=C/CC(OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +12-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b4-3-,9-7-,11-8-,13-10-,17-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +12-HpEPE InChIKey HDMYXONNVAOHFR-QGQBRVLBSA-M Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonate-Sulfates SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonate-Sulfates InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1- C12H16O7S -2 Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonate-Sulfates InChIKey MLUJBNROAVANKK-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonates SMILE OCC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonates InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1- C12H17O4 -1 Marvin 26.1 7 2026-09-22 +12-Hydroxyjasmonates InChIKey RZGFUGXQKMEMOO-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +12-Methyl-3-Oxotetradecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +12-Methyl-3-Oxotridecanoyl-ACPs SMILE CC(C)CCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +12-Methyl-pentahydroxynonadec-2-8-dienoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H60N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +12-Methyltetradec-2-enoyl-ACPs SMILE CC[C@H](C)CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +12-Methyltridec-2-enoyl-ACPs SMILE CC(C)CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +12-OXO-CIS-9-DODECENOATE SMILE [O-]C(=O)CCCCCCC\C=C/CC=O C12H19O3 -1 Marvin 26.1 7 2026-09-22 +12-OXO-CIS-9-DODECENOATE InChI InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/p-1/b7-5- C12H19O3 -1 Marvin 26.1 7 2026-09-22 +12-OXO-CIS-9-DODECENOATE InChIKey KIHXTOVLSZRTHJ-ALCCZGGFSA-M Marvin 26.1 7 2026-09-22 +12-OXO-TRANS-10-DODECENOATE SMILE [O-]C(=O)CCCCCCCC\C=C\C=O C12H19O3 -1 Marvin 26.1 7 2026-09-22 +12-OXO-TRANS-10-DODECENOATE InChI InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)/p-1/b9-7+ C12H19O3 -1 Marvin 26.1 7 2026-09-22 +12-OXO-TRANS-10-DODECENOATE InChIKey INMKWUNQKOWGEZ-VQHVLOKHSA-M Marvin 26.1 7 2026-09-22 +12-PROPANEDIOL-1-PHOSPHATE SMILE CC(O)COP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-22 +12-PROPANEDIOL-1-PHOSPHATE InChI InChI=1S/C3H9O5P/c1-3(4)2-8-9(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-22 +12-PROPANEDIOL-1-PHOSPHATE InChIKey PDKDLYHHQBVFJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +12-apo-Carotenals SMILE C\C([*])=C/C=C/C(/C)=C/C=C/C=C(\C)C=O C14H17OR 0 Marvin 26.1 7 2026-09-22 +12-carboxyjasmonoyl-L-amino-acids SMILE [O-]C(=O)C\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H16NO6R -2 Marvin 26.1 7 2026-09-22 +12-hydroxy-styryl-pyrone-1-3Ketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)\C=C\c1ccc(O)cc1 C27H36N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +12-methyltetradecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +12-methyltridecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +12-oxojasmonoyl-L-amino-acids SMILE [O-]C(=O)[C@H]([*])NC(=O)CC1CCC(=O)C1C\C=C/CC=O C14H17NO5R -1 Marvin 26.1 7 2026-09-22 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c([O-])c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C41H31O26 -1 Marvin 26.1 7 2026-09-22 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/p-1/t27-,33-,34+,35-,41+/m1/s1 C41H31O26 -1 Marvin 26.1 7 2026-09-22 +12346-PENTAKIS-O-GALLOYL-BETA-D-GLUC InChIKey QJYNZEYHSMRWBK-NIKIMHBISA-M Marvin 26.1 7 2026-09-22 +1235-TETRAHYDROXYBENZENE SMILE Oc1cc(O)c(O)c(O)c1 C6H6O4 0 Marvin 26.1 7 2026-09-22 +1235-TETRAHYDROXYBENZENE InChI InChI=1S/C6H6O4/c7-3-1-4(8)6(10)5(9)2-3/h1-2,7-10H C6H6O4 0 Marvin 26.1 7 2026-09-22 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O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H32O17R2 0 Marvin 26.1 7 2026-09-22 +13-BETA-D-GALACTOSYL-14-ALPHA-L-FU SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC([O-])=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C19H31NO16R -1 Marvin 26.1 7 2026-09-22 +13-BETA-D-GALACTOSYL-N-ACETYL-D-GLU SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +13-BETA-D-GALACTOSYL-N-ACETYL-D-GLUCO SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C13H21NO12R -1 Marvin 26.1 7 2026-09-22 +13-BETA-D-XYLANS SMILE O[C@@H]1CO[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](O)CO[C@@H](O[*])[C@@H]3O)[C@@H]2O)[C@H](O)[C@H]1O[*] C15H24O13R2 0 Marvin 26.1 7 2026-09-22 +13-DIBROMOPROPAN-2-ONE SMILE BrCC(=O)CBr C3H4Br2O 0 Marvin 26.1 7 2026-09-22 +13-DIBROMOPROPAN-2-ONE InChI InChI=1S/C3H4Br2O/c4-1-3(6)2-5/h1-2H2 C3H4Br2O 0 Marvin 26.1 7 2026-09-22 +13-DIBROMOPROPAN-2-ONE InChIKey LQQKDSXCDXHLLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +13-DIHYDROXY-N-METHYLACRIDONE SMILE CN1c2ccccc2C(=O)c2c(O)cc(O)cc12 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +13-DIHYDROXY-N-METHYLACRIDONE InChI InChI=1S/C14H11NO3/c1-15-10-5-3-2-4-9(10)14(18)13-11(15)6-8(16)7-12(13)17/h2-7,16-17H,1H3 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +13-DIHYDROXY-N-METHYLACRIDONE InChIKey GDALETGZDYOOGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +13-DINITROBENZENE SMILE [O-][N+](=O)c1cccc(c1)[N+]([O-])=O C6H4N2O4 0 Marvin 26.1 7 2026-09-22 +13-DINITROBENZENE InChI InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H C6H4N2O4 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+ C18H31O3 -1 Marvin 26.1 7 2026-09-22 +13-HODE InChIKey HNICUWMFWZBIFP-BSZOFBHHSA-M Marvin 26.1 7 2026-09-22 +13-HPODE SMILE CCCCCC(OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +13-HPODE InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+ C18H31O4 -1 Marvin 26.1 7 2026-09-22 +13-HPODE InChIKey JDSRHVWSAMTSSN-BSZOFBHHSA-M Marvin 26.1 7 2026-09-22 +13-HYDROPEROXYOCTADECA-911-DIENOATE SMILE CCCCC[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +13-HYDROPEROXYOCTADECA-911-DIENOATE InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 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CC(C)CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +13-Sial-Gal-N-glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C105H171N9O75R2 0 Marvin 26.1 7 2026-09-22 +13-and-16-Sial-Gal-N-glycans SMILE 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C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C:C5:C(C(=O)CC(=O)OC):C(C):C6:C:C7:C(C=C):C(C):C8:C:C:1:[N]:2[Mg](<-[N]:8:7)(<-[N]:3:4)[N]:6:5 C35H31MgN4O5 -1 Marvin 26.1 7 2026-09-22 +13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,16-17,19,23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t16-,17-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +13E-11-ALPHA-HYDROXY-915-DIOXOPROST-1 InChIKey VXPBDCBTMSKCKZ-XQHNHVHJSA-M Marvin 26.1 7 2026-09-22 +14-15-DiHETE SMILE CCCCCC(O)C(O)\C=C\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +14-15-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,10-8+,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 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CC[C@H](C)CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methyl-3-Oxopentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methyl-Hexadec-2-enoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methyl-Pentadec-2-enoyl-ACPs SMILE CC(C)CCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methyl-pentahydroxyuncos-2-4-10-trienoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H62N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methylhexadecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +14-Methylpentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +14-alpha-methylsteroids SMILE C[C@@]12CCC([*])C1(C)CCC1C2CCC2CCCCC12C C20H33R 0 Marvin 26.1 7 2026-09-22 +14a-Hydroxymethylsteroids SMILE CC12CCC3C(CCC4CCCCC34C)[C@]1(CO)CCC2[*] C20H33OR 0 Marvin 26.1 7 2026-09-22 +14a-formylsteroids SMILE CC12CCC3C(CCC4CCCCC34C)[C@@]1(CCC2[*])C=O C20H31OR 0 Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-FRUCTOSE SMILE OC[C@H]1OCC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-FRUCTOSE InChI InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2/t4-,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-FRUCTOSE InChIKey OCLOLUFOLJIQDC-HSUXUTPPSA-N Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-GLUCITOL SMILE OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-GLUCITOL InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +15-ANHYDRO-D-GLUCITOL InChIKey MPCAJMNYNOGXPB-SLPGGIOYSA-N Marvin 26.1 7 2026-09-22 +15-DIDEOXY-15-IMINO-D-GALACTITOL SMILE OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +15-DIDEOXY-15-IMINO-D-GALACTITOL InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5+,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +15-DIDEOXY-15-IMINO-D-GALACTITOL InChIKey LXBIFEVIBLOUGU-DPYQTVNSSA-O Marvin 26.1 7 2026-09-22 +15-E-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C/C1=N/C(=C\c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)/C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +15-HEPE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +15-HEPE InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +15-HEPE InChIKey WLKCSMCLEKGITB-XWJJKCKWSA-M Marvin 26.1 7 2026-09-22 +15-HETE SMILE CCCCCC(O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +15-HETE InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +15-HETE InChIKey JSFATNQSLKRBCI-USWFWKISSA-M Marvin 26.1 7 2026-09-22 +15-HETrE SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +15-HETrE InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,9,11,14,17,19,21H,2-3,6-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 2026-09-22 +15-HETrE InChIKey IUKXMNDGTWTNTP-RHDCIPCHSA-M Marvin 26.1 7 2026-09-22 +15-HPETE SMILE CCCCCC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +15-HPETE InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +15-HPETE InChIKey BFWYTORDSFIVKP-USWFWKISSA-M Marvin 26.1 7 2026-09-22 +15-HpEPE SMILE CC\C=C/CC(OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +15-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,13-3-,17-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +15-HpEPE InChIKey FPMFSFWYWZLDKP-XWJJKCKWSA-M Marvin 26.1 7 2026-09-22 +15-Methyl-3-Oxohexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +15-Methyl-Hexadec-2-enoyl-ACPs SMILE CC(C)CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO SMILE CCCCCC(=O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChI InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +15-OXO-5811-CIS-13-TRANS-ICOSATETRAENO InChIKey YGJTUEISKATQSM-USWFWKISSA-M Marvin 26.1 7 2026-09-22 +15-Z-alpha-Phycoerythrocyanins SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +1516-DIHYDROBILIVERDIN SMILE CC1=C(C=C)C(O)=N[C@@H]1CC1=N\C(=C/c2[nH]c(\C=C3/N=C([O-])C(C)=C3C=C)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +1516-DIHYDROBILIVERDIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b27-14-,28-15-/t26-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +1516-DIHYDROBILIVERDIN InChIKey ZQHDSLZHMAUUQK-ZTYGKHTCSA-K Marvin 26.1 7 2026-09-22 +16-17-DIDEHYDROPROGESTERONE SMILE CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H28O2 0 Marvin 26.1 7 2026-09-22 +16-17-DIDEHYDROPROGESTERONE InChI InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 C21H28O2 0 Marvin 26.1 7 2026-09-22 +16-17-DIDEHYDROPROGESTERONE InChIKey VRRHHTISESGZFN-RKFFNLMFSA-N Marvin 26.1 7 2026-09-22 +16-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +16-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +16-ALPHA-HYDROXYPROGESTERONE InChIKey LOVNYFVWYTXDRE-RMWFXKKMSA-N Marvin 26.1 7 2026-09-22 +16-ALPHA-HYDROXYSTEROID SMILE CC12C[C@H](O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H32O2 0 Marvin 26.1 7 2026-09-22 +16-ALPHA-HYDROXYSTEROID InChI 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InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15+,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +16-EPIVELLOSIMINE InChIKey MHASSCPGKAMILD-JNPAWNQGSA-N Marvin 26.1 7 2026-09-22 +16-HDoHE SMILE CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-15-18-21(23)19-16-13-11-9-7-5-6-8-10-12-14-17-20-22(24)25/h3-4,6-9,12-16,18,21,23H,2,5,10-11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,8-6-,9-7-,14-12-,16-13-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HDoHE InChIKey CSXQXWHAGLIFIH-VUARBJEWSA-M Marvin 26.1 7 2026-09-22 +16-HETE SMILE CCCCC(O)\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HETE InChI InChI=1S/C20H32O3/c1-2-3-16-19(21)17-14-12-10-8-6-4-5-7-9-11-13-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HETE InChIKey JEKNPVYFNMZRJG-UFINWASNSA-M Marvin 26.1 7 2026-09-22 +16-HYDROXYPALMITATE SMILE OCCCCCCCCCCCCCCCC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HYDROXYPALMITATE InChI InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +16-HYDROXYPALMITATE InChIKey UGAGPNKCDRTDHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +16-HYDROXYTABERSONINE SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(O)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +16-HYDROXYTABERSONINE InChI InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +16-HYDROXYTABERSONINE InChIKey FXUFRJQCBVSCRZ-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON SMILE CC[C@@]12C[C@@](O)([C@@H]3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChI InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +16-METHOXY-23-DIHYDRO-3-HYDROXYTABERSON InChIKey MLIQIRKAHMVCDD-MMGCJVFTSA-O Marvin 26.1 7 2026-09-22 +16-Methyl-pentahydroxytricos-2-4-6-12-tetraenoyl-SpnE SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(O)C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H64N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +16-OXOSTEROID SMILE CC12CC(=O)CC1C1CCC3CC(O)CCC3(C)C1CC2 C19H30O2 0 Marvin 26.1 7 2026-09-22 +16-OXOSTEROID InChI InChI=1S/C19H30O2/c1-18-7-6-16-15(17(18)10-14(21)11-18)4-3-12-9-13(20)5-8-19(12,16)2/h12-13,15-17,20H,3-11H2,1-2H3 C19H30O2 0 Marvin 26.1 7 2026-09-22 +16-OXOSTEROID InChIKey WDSIJVKJXHSMCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +16-a-D-Man-16-a-D-Man-Oligosac SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21R 0 Marvin 26.1 7 2026-09-22 +16-alpha-D-Mannosyloligosaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C24H41O21R 0 Marvin 26.1 7 2026-09-22 +16S-rRNA-2-O-methylcytidine1402 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-2-O-methylcytidine1409 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-5-O-methylcytosine1407 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-5-O-methylcytosine967 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-7-methylguanine1405 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +16S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +16S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N1-methyladenine1408 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +16S-rRNA-N2-methylguanine1207 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N2-methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N2-methylguanine966 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N2methylguanine1516 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N3-MethylUs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N3-methyluracil1498 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N4-methylcytidine1402 SMILE CNC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N6-dimethyladenine1518-1519 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-N7-methylguanine527 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +16S-rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-adenine1408 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +16S-rRNA-adenine1518-adenine1519 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-cytidine1402 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-cytidine1409 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-cytosine1407 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-cytosine967 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine-1207 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine-1405 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine-1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine-527 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine-966 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-guanine1516 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-pseudouridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-uracil1498 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-uridine516 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +16S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +17-18-DiHETE SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +17-18-DiHETE InChI InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +17-18-DiHETE InChIKey XYDVGNAQQFWZEF-JPURVOHMSA-M Marvin 26.1 7 2026-09-22 +17-4-hydroxyphenylheptadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +17-ALPHA-HYDROXYPROGESTERONE SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H30O3 0 Marvin 26.1 7 2026-09-22 +17-ALPHA-HYDROXYPROGESTERONE InChI InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +17-ALPHA-HYDROXYPROGESTERONE InChIKey DBPWSSGDRRHUNT-CEGNMAFCSA-N Marvin 26.1 7 2026-09-22 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- SMILE C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +17-ALPHA20-ALPHA-DIHYDROXYPREGN-4-EN-3- InChIKey MASCESDECGBIBB-HNXXTFFGSA-N Marvin 26.1 7 2026-09-22 +17-Alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@H]2O C19H32O 0 Marvin 26.1 7 2026-09-22 +17-Alpha-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m1/s1 C19H32O 0 Marvin 26.1 7 2026-09-22 +17-Alpha-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-BBKYASGISA-N Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXY-5ALPHA-ANDROSTAN-3-O InChIKey NVKAWKQGWWIWPM-ABEVXSGRSA-N Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXYANDROSTAN-3-ONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O2 0 Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXYANDROSTAN-3-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12?,14-,15-,16-,17-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +17-BETA-HYDROXYANDROSTAN-3-ONE InChIKey NVKAWKQGWWIWPM-QHDNXLQLSA-N Marvin 26.1 7 2026-09-22 +17-DIAMINOHEPTANE SMILE [NH3+]CCCCCCC[NH3+] C7H20N2 2 Marvin 26.1 7 2026-09-22 +17-DIAMINOHEPTANE InChI InChI=1S/C7H18N2/c8-6-4-2-1-3-5-7-9/h1-9H2/p+2 C7H20N2 2 Marvin 26.1 7 2026-09-22 +17-DIAMINOHEPTANE InChIKey PWSKHLMYTZNYKO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +17-HDoHE SMILE CC\C=C/CC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +17-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19,21,23H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +17-HDoHE InChIKey SWTYBBUBEPPYCX-VIIQGJSXSA-M Marvin 26.1 7 2026-09-22 +17-HETE SMILE CCCC(O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +17-HETE InChI InChI=1S/C20H32O3/c1-2-16-19(21)17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-20(22)23/h3,5-6,8-9,11-12,14,19,21H,2,4,7,10,13,15-18H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,11-9-,14-12- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +17-HETE InChIKey OPPIPPRXLIDJKN-JPURVOHMSA-M Marvin 26.1 7 2026-09-22 +17-O-ACETYLNORAJMALINE SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@@H](Nc6ccccc46)[C@@H]2C[C@H]1C3[C@H]5OC(C)=O C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +17-O-ACETYLNORAJMALINE InChI InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,18-,19+,20+,21?/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +17-O-ACETYLNORAJMALINE InChIKey VAOXSMUPPRUEKF-ZXDSMUBISA-N Marvin 26.1 7 2026-09-22 +17-O-DEACETYLVINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C23H31N2O5 1 Marvin 26.1 7 2026-09-22 +17-O-DEACETYLVINDOLINE InChI InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/p+1/t17-,18+,19+,21+,22+,23-/m0/s1 C23H31N2O5 1 Marvin 26.1 7 2026-09-22 +17-O-DEACETYLVINDOLINE InChIKey ZDKMPOJNYNVYLA-PEGGBQQISA-O Marvin 26.1 7 2026-09-22 +17-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CC[C@@H]2O C19H32O 0 Marvin 26.1 7 2026-09-22 +17-beta-Hydroxysteroids InChI InChI=1S/C19H32O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-17,20H,3-12H2,1-2H3/t13?,14?,15?,16?,17-,18?,19?/m0/s1 C19H32O 0 Marvin 26.1 7 2026-09-22 +17-beta-Hydroxysteroids InChIKey QUKZBUCPOSYYFO-HNLWTILRSA-N Marvin 26.1 7 2026-09-22 +17a-hydroxy-C21-steroids SMILE CC(=O)C1(O)CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33O2R 0 Marvin 26.1 7 2026-09-22 +18-2-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2R 0 Marvin 26.1 7 2026-09-22 +18-2-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2R 0 Marvin 26.1 7 2026-09-22 +18-3-Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2R 0 Marvin 26.1 7 2026-09-22 +18-3-Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2R 0 Marvin 26.1 7 2026-09-22 +18-DIAMINOOCTANE SMILE [NH3+]CCCCCCCC[NH3+] C8H22N2 2 Marvin 26.1 7 2026-09-22 +18-DIAMINOOCTANE InChI InChI=1S/C8H20N2/c9-7-5-3-1-2-4-6-8-10/h1-10H2/p+2 C8H22N2 2 Marvin 26.1 7 2026-09-22 +18-DIAMINOOCTANE InChIKey PWGJDPKCLMLPJW-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +18-HEPE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +18-HEPE InChI InChI=1S/C20H30O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,15,17,19,21H,2-3,8-9,14,16,18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11-,17-15+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +18-HEPE InChIKey LRWYBGFSVUBWMO-UXNZXXPISA-M Marvin 26.1 7 2026-09-22 +18-HETE SMILE CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +18-HETE InChI InChI=1S/C20H32O3/c1-2-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)23/h4-7,10-13,19,21H,2-3,8-9,14-18H2,1H3,(H,22,23)/p-1/b6-4-,7-5-,12-10-,13-11- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +18-HETE InChIKey PPCHNRUZQWLEMF-XBOCNYGYSA-M Marvin 26.1 7 2026-09-22 +18-HYDROXYCORTICOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@@]3(CO)C[C@H](O)[C@H]21 C21H30O5 0 Marvin 26.1 7 2026-09-22 +18-HYDROXYCORTICOSTERONE InChI InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +18-HYDROXYCORTICOSTERONE InChIKey HFSXHZZDNDGLQN-ZVIOFETBSA-N Marvin 26.1 7 2026-09-22 +18-HYDROXYOLEATE SMILE OCCCCCCCC\C=C/CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +18-HYDROXYOLEATE InChI InChI=1S/C18H34O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,19H,3-17H2,(H,20,21)/p-1/b2-1- C18H33O3 -1 Marvin 26.1 7 2026-09-22 +18-HYDROXYOLEATE InChIKey LQUHZVLTTWMBTO-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +18-OXOOLEATE SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCC=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +18-OXOOLEATE InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,17H,3-16H2,(H,20,21)/p-1/b2-1- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +18-OXOOLEATE InChIKey SNOSCANYFCXCGY-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +18S-N1mN3acp-pseudoU SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-N1-methylpseudouridine SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-N1-methylpseudouridine-1191 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-N6-dimethyladenine1779-1780 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c([nH+]cnc23)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]1O C24H31N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-adenine1779-adenine1780 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-pseudouridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-uridine-1191 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +18s-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +19-4-hydroxyphenyl-nonadecanoyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +19-HEPE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +19-HEPE InChI InChI=1S/C20H30O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,15,17,19,21H,2,7-8,13-14,16,18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10-,17-15- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +19-HEPE InChIKey SQEKYOLLXDEHLF-LJFNSOSFSA-M Marvin 26.1 7 2026-09-22 +19-HETE SMILE CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +19-HETE InChI InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,11-9-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +19-HETE InChIKey XFUXZHQUWPFWPR-TWVHMNNTSA-M Marvin 26.1 7 2026-09-22 +19-HETrE SMILE CC(O)CCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +19-HETrE InChI InChI=1S/C20H34O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,10,12,19,21H,2,7-9,11,13-18H2,1H3,(H,22,23)/p-1/b5-3-,6-4-,12-10- C20H33O3 -1 Marvin 26.1 7 2026-09-22 +19-HETrE InChIKey GXGFNSDOYGEKLT-OFROGHSZSA-M Marvin 26.1 7 2026-09-22 +19-HYDROXYTESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34CO)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +19-HYDROXYTESTOSTERONE InChI InChI=1S/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +19-HYDROXYTESTOSTERONE InChIKey YLTCTXBDDHSLCS-KOUJMVCDSA-N Marvin 26.1 7 2026-09-22 +19-OXO-TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C=O)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-22 +19-OXO-TESTOSTERONE InChI InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10-11,14-17,22H,2-9H2,1H3/t14-,15-,16-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +19-OXO-TESTOSTERONE InChIKey TXNCGXATKOMEQC-KOUJMVCDSA-N Marvin 26.1 7 2026-09-22 +1F2INDANONE SMILE O=C[C-]1C(=O)Cc2ccccc12 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +1F2INDANONE InChI InChI=1S/C10H7O2/c11-6-9-8-4-2-1-3-7(8)5-10(9)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +1F2INDANONE InChIKey HPKVURVXAVMCOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +1OXO2YLIDENE SMILE O\C(=C/C=C1/Cc2ccccc2C1=O)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +1OXO2YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,14H,7H2,(H,16,17)/p-1/b9-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-22 +1OXO2YLIDENE InChIKey MZXLUQGYWMMWCS-WFMPKDELSA-M Marvin 26.1 7 2026-09-22 +1R2S-EPHEDRINE SMILE C[NH2+][C@@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +1R2S-EPHEDRINE InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +1R2S-EPHEDRINE InChIKey KWGRBVOPPLSCSI-WPRPVWTQSA-O Marvin 26.1 7 2026-09-22 +1iNisup6sup-ethenoadenine-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1ncn1ccnc21 C12H11N5O9P2R2 -2 Marvin 26.1 7 2026-09-22 +2-2-HYDROXYACYLSPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\C(O)[C@H](CO)NC(=O)C(O)[*] C20H38NO4R 0 Marvin 26.1 7 2026-09-22 +2-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +2-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +2-2-METHYLTHIOETHYLMALIC-ACID InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C54H89N6O37R2 1 Marvin 26.1 7 2026-09-22 +2-3-4-Saturated-L-Phosphatidates SMILE [O-]P([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*] C11H17O8PR2 -2 Marvin 26.1 7 2026-09-22 +2-3-Butanediols SMILE CC(O)C(C)O C4H10O2 0 Marvin 26.1 7 2026-09-22 +2-3-Butanediols InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +2-3-Butanediols InChIKey OWBTYPJTUOEWEK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-3-CARBOXY-3-AMINOPROPYL-L-HISTIDINE SMILE [NH3+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C10H16N4O3R2 2 Marvin 26.1 7 2026-09-22 +2-3-CARBOXY-3-METHYLAMMONIOPROPYL-L- SMILE C[NH2+][C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C11H18N4O3R2 2 Marvin 26.1 7 2026-09-22 +2-3-DAP-SulM SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C[NH3+] C17H33N5O9PR2S 1 Marvin 26.1 7 2026-09-22 +2-3-DIHYDRODIPICOLINATE SMILE [O-]C(=O)[C@@H]1CC=CC(=N1)C([O-])=O C7H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-3-DIHYDRODIPICOLINATE InChI InChI=1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C7H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-3-DIHYDRODIPICOLINATE InChIKey UWOCFOFVIBZJGH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYBENZOATE SMILE Oc1cccc(C([O-])=O)c1O C7H5O4 -1 Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYBENZOATE InChIKey GLDQAMYCGOIJDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +2-3-DIHYDROXYPHENYL-PROPIONATE InChIKey QZDSXQJWBGMRLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-3-dihydroxypropane-1-sulfonate SMILE OCC(O)CS([O-])(=O)=O C3H7O5S -1 Marvin 26.1 7 2026-09-22 +2-3-dihydroxypropane-1-sulfonate InChI InChI=1S/C3H8O5S/c4-1-3(5)2-9(6,7)8/h3-5H,1-2H2,(H,6,7,8)/p-1 C3H7O5S -1 Marvin 26.1 7 2026-09-22 +2-3-dihydroxypropane-1-sulfonate InChIKey YPFUJZAAZJXMIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-4-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42R2 1 Marvin 26.1 7 2026-09-22 +2-5-DIHYDROXYPYRIDINE SMILE Oc1ccc(O)nc1 C5H5NO2 0 Marvin 26.1 7 2026-09-22 +2-5-DIHYDROXYPYRIDINE InChI InChI=1S/C5H5NO2/c7-4-1-2-5(8)6-3-4/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +2-5-DIHYDROXYPYRIDINE InChIKey CHGPEDOMXOLANF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-5-Diketopiperazines SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2R2 0 Marvin 26.1 7 2026-09-22 +2-5-PHOSPHORIBOSYL-3-DEPHOSPHO-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3R2S -1 Marvin 26.1 7 2026-09-22 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC(O)=NCCS C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-22 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChI InChI=1S/C26H46N7O26P5S/c1-26(2,20(38)23(39)29-4-3-14(34)28-5-6-65)9-53-63(47,48)58-61(43,44)52-8-13-17(36)19(24(54-13)33-11-32-15-21(27)30-10-31-22(15)33)56-25-18(37)16(35)12(55-25)7-51-62(45,46)59-64(49,50)57-60(40,41)42/h10-13,16-20,24-25,35-38,65H,3-9H2,1-2H3,(H,28,34)(H,29,39)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,27,30,31)(H2,40,41,42)/p-6/t12-,13-,16-,17-,18-,19-,20+,24-,25-/m1/s1 C26H40N7O26P5S -6 Marvin 26.1 7 2026-09-22 +2-5-TRIPHOSPHORIBOSYL-3-DEPHOSPHO- InChIKey NFWZJXFBUKDGOX-HWCXJHOSSA-H Marvin 26.1 7 2026-09-22 +2-ACETAMIDOFLUORENE SMILE CC([O-])=[NH+]c1ccc-2c(Cc3ccccc-23)c1 C15H13NO 0 Marvin 26.1 7 2026-09-22 +2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO/c1-10(17)16-13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9H,8H2,1H3,(H,16,17) C15H13NO 0 Marvin 26.1 7 2026-09-22 +2-ACETAMIDOFLUORENE InChIKey CZIHNRWJTSTCEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-ACETO-2-HYDROXY-BUTYRATE SMILE CCC(O)(C(C)=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +2-ACETO-2-HYDROXY-BUTYRATE InChI InChI=1S/C6H10O4/c1-3-6(10,4(2)7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1/t6-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +2-ACETO-2-HYDROXY-BUTYRATE InChIKey VUQLHQFKACOHNZ-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +2-ACETO-LACTATE SMILE CC(=O)C(C)(O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +2-ACETO-LACTATE InChI InChI=1S/C5H8O4/c1-3(6)5(2,9)4(7)8/h9H,1-2H3,(H,7,8)/p-1/t5-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +2-ACETO-LACTATE InChIKey NMDWGEGFJUBKLB-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +2-ACYL-GPE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +2-AEP-Glycoconjugates SMILE [NH3+]CCP([O-])(=O)O[*] C2H7NO3PR 0 Marvin 26.1 7 2026-09-22 +2-ALPHA-HYDROXYETHYL-THPP SMILE CC(O)c1sc(CCOP([O-])(=O)OP(O)([O-])=O)c(C)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +2-ALPHA-HYDROXYETHYL-THPP InChI InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-1 C14H21N4O8P2S -1 Marvin 26.1 7 2026-09-22 +2-ALPHA-HYDROXYETHYL-THPP InChIKey RRUVJGASJONMDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-ALPHA-LACTYL-THPP SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc(CC(O)C([O-])=O)[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-22 +2-ALPHA-LACTYL-THPP InChI InChI=1S/C15H22N4O10P2S/c1-8-12(3-4-28-31(26,27)29-30(23,24)25)32-13(5-11(20)15(21)22)19(8)7-10-6-17-9(2)18-14(10)16/h6,11,20H,3-5,7H2,1-2H3,(H5-,16,17,18,21,22,23,24,25,26,27)/p-2 C15H20N4O10P2S -2 Marvin 26.1 7 2026-09-22 +2-ALPHA-LACTYL-THPP InChIKey PBCKWCANTYUPCE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI SMILE [NH3+]\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChI InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b2-1+,5-4+ C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-3-3-OXOPROP-2-ENYL-BUT-2-ENEDI InChIKey KACPVQQHDVBVFC-PMRVSPHWSA-M Marvin 26.1 7 2026-09-22 +2-AMINO-3-KETOADIPATE SMILE [NH3+]C(C([O-])=O)C(=O)CCC([O-])=O C6H8NO5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-3-KETOADIPATE InChI InChI=1S/C6H9NO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2,7H2,(H,9,10)(H,11,12)/p-1 C6H8NO5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-3-KETOADIPATE InChIKey HXWZRYKURKEOSO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE SMILE [NH3+][C@H](C([O-])=O)C(=O)COP([O-])([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChI InChI=1S/C4H8NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h3H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t3-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +2-AMINO-3-OXO-4-PHOSPHONOOXYBUTYRATE InChIKey LMKSRFWSQAKTOE-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +2-AMINO-4-CARBOXYPYRIMIDINE SMILE [O-]C(=O)C1=NC(=[NH2+])NC=C1 C5H5N3O2 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-CARBOXYPYRIMIDINE InChI InChI=1S/C5H5N3O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)(H2,6,7,8) C5H5N3O2 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-CARBOXYPYRIMIDINE InChIKey GKFPFLBDQJVJIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINO-4-HYDROXYPTERIDINE SMILE Nc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H3N5OR2 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- SMILE OCC(O)C(O)C1(O)C(O)N(O)C2=C(N1O)C([O-])=NC(=[NH2+])N2 C9H15N5O8 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChI InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18) C9H15N5O8 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-4-ALPHA-HYDROXY- InChIKey XWORXFNMQCQKKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP SMILE OCC(O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H15N5O6 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChI InChI=1S/C9H15N5O6/c10-9-12-6-4(7(18)13-9)11-3(8(19)14(6)20)5(17)2(16)1-15/h2-3,5,8,11,15-17,19-20H,1H2,(H3,10,12,13,18) C9H15N5O6 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-6-123-TRIHYDROXYPROP InChIKey KQZRTOGFDRQBSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-PENTOATE SMILE CC(=O)CC([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-PENTOATE InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9) C5H9NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINO-4-OXO-PENTOATE InChIKey QUCHWTCTBHQQDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINO-47-DIHYDROXYPTERIDINE SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +2-AMINO-47-DIHYDROXYPTERIDINE InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +2-AMINO-47-DIHYDROXYPTERIDINE InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChI InChI=1S/C28H43N8O18P3S/c1-28(2,22(40)25(41)32-6-5-18(38)31-7-8-58-27(42)15-9-14(37)3-4-16(15)29)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)36-13-35-19-23(30)33-12-34-24(19)36/h12-13,17,20-22,26,39-40H,3-11,29H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H38N8O18P3S -5 Marvin 26.1 7 2026-09-22 +2-AMINO-5-OXOCYCLOHEX-1-ENECARBOXYL-COA InChIKey CNGNJOBQFRZLRY-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE SMILE CC(=O)C(=O)C1=NC2=C([N-]C(=[NH2+])N=C2[O-])N(O)C1O C9H8N5O5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChI InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,16,17)/p-1 C9H8N5O5 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-DIHYDROXYPTERIDINE InChIKey KVNCRIJPZGYHJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-TRIPHOSPHATE SMILE OC(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C(O)C1NC2=C(NC(=[NH2+])N=C2[O-])N(O)C1O C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-TRIPHOSPHATE InChI InChI=1S/C9H18N5O15P3/c10-9-12-6-4(7(17)13-9)11-3(8(18)14(6)19)5(16)2(15)1-27-31(23,24)29-32(25,26)28-30(20,21)22/h2-3,5,8,11,15-16,18-19H,1H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,10,12,13,17)/p-4 C9H14N5O15P3 -4 Marvin 26.1 7 2026-09-22 +2-AMINO-ETCETERA-TRIPHOSPHATE InChIKey LANZWJSPZAYYNO-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +2-AMINO-MUCONATE SMILE [NH3+]\C(=C/C=C/C([O-])=O)C([O-])=O C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-MUCONATE InChI InChI=1S/C6H7NO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,7H2,(H,8,9)(H,10,11)/p-1/b3-1+,4-2- C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +2-AMINO-MUCONATE InChIKey ZRHONLCTYUYMIQ-TZFCGSKZSA-M Marvin 26.1 7 2026-09-22 +2-AMINOACRYLATE SMILE [NH3+]C(=C)C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-22 +2-AMINOACRYLATE InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-22 +2-AMINOACRYLATE InChIKey UQBOJOOOTLPNST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-AMINOBENZENESULFONATE SMILE Nc1ccccc1S([O-])(=O)=O C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +2-AMINOBENZENESULFONATE InChI InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +2-AMINOBENZENESULFONATE InChIKey ZMCHBSMFKQYNKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-AMINOBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1N C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-22 +2-AMINOBENZOYL-COA InChI InChI=1S/C28H41N8O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-5-3-4-6-16(15)29)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12,29H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H36N8O17P3S -5 Marvin 26.1 7 2026-09-22 +2-AMINOBENZOYL-COA InChIKey XLURBJBQJZCJHJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +2-AMINOMALONATE-SEMIALDEHYDE SMILE [NH3+][C@@H](C=O)C([O-])=O C3H5NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINOMALONATE-SEMIALDEHYDE InChI InChI=1S/C3H5NO3/c4-2(1-5)3(6)7/h1-2H,4H2,(H,6,7)/t2-/m0/s1 C3H5NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINOMALONATE-SEMIALDEHYDE InChIKey XMTCKNXTTXDPJX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +2-AMINOMUCONATE_SEMIALDEHYDE SMILE [NH3+]\C(=C/C=C/C=O)C([O-])=O C6H7NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINOMUCONATE_SEMIALDEHYDE InChI InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-4H,7H2,(H,9,10)/b2-1+,5-3- C6H7NO3 0 Marvin 26.1 7 2026-09-22 +2-AMINOMUCONATE_SEMIALDEHYDE InChIKey QCGTZPZKJPTAEP-WFTYEQLWSA-N Marvin 26.1 7 2026-09-22 +2-AMINOPHENOL SMILE Nc1ccccc1O C6H7NO 0 Marvin 26.1 7 2026-09-22 +2-AMINOPHENOL InChI InChI=1S/C6H7NO/c7-5-3-1-2-4-6(5)8/h1-4,8H,7H2 C6H7NO 0 Marvin 26.1 7 2026-09-22 +2-AMINOPHENOL InChIKey CDAWCLOXVUBKRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-ARYL-2-METHYLMALONATE SMILE CC([*])(C(O)=O)C([O-])=O C4H4O4R -1 Marvin 26.1 7 2026-09-22 +2-ARYLPROPIONATE SMILE CC([*])C(O)=O C3H5O2R 0 Marvin 26.1 7 2026-09-22 +2-Acyl-1-lysophosphatidylinositols SMILE OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC([*])=O C10H17O12PR -1 Marvin 26.1 7 2026-09-22 +2-Acyl-glycero-3-phosphoethanolamine SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +2-Acyl-sn-glycerol-3-phosphates SMILE OC[C@H](COP([O-])([O-])=O)OC([*])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +2-Acylglycero-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C9H19NO7PR 0 Marvin 26.1 7 2026-09-22 +2-Alkyl-3-hydroxy-fatty-acids SMILE O[C@@H]([*])[C@@H]([*])C([O-])=O C3H3O3R2 -1 Marvin 26.1 7 2026-09-22 +2-Alkyl-Dinitrophenol-Derivatives SMILE [O-]c1c(C[*])cc(cc1[N+]([O-])=O)[N+]([O-])=O C7H4N2O5R -1 Marvin 26.1 7 2026-09-22 +2-Amino-3-sulfanylprop-2-enoate-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\N)=C/S C17H29N4O9PR2S2 0 Marvin 26.1 7 2026-09-22 +2-Amino-4OH-Hexamino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@H](O)CO)c1 C27H45N5O14PR2S 1 Marvin 26.1 7 2026-09-22 +2-Amino-4OH-Hexamino-P-benzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(NC[C@H]([NH3+])[C@H](O)[C@H](O)[C@@H](CO)OP([O-])([O-])=O)c1 C27H44N5O17P2R2S -1 Marvin 26.1 7 2026-09-22 +2-Aminoadipyl-LYS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[C@H]([NH3+])C([O-])=O C20H35N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +2-Aminobutyrate SMILE CCC([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +2-Aminobutyrate InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +2-Aminobutyrate InChIKey QWCKQJZIFLGMSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Aminodecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H46N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +2-Aminoprop-2-Enoyl-Protein SMILE NC(=C)C([*])=O C3H4NOR 0 Marvin 26.1 7 2026-09-22 +2-Arachidonoyl-Phosphatidylinositols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C30H45O19P3R -5 Marvin 26.1 7 2026-09-22 +2-Arylethylamines SMILE [NH3+]CC[*] C2H7NR 1 Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL SMILE OCC(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(2-11)16-9-8(15)7(14)6(13)5(3-12)17-9/h4-15H,1-3H2/t5-,6-,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL InChIKey AQTKXCPRNZDOJU-SYHAXYEDSA-N Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH SMILE OC[C@H](COP([O-])([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9-/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +2-BETA-D-GLUCOSYL-SN-GLYCEROL-3-PHOSPH InChIKey PLJAVYDLNJODGD-VMQOHUEUSA-L Marvin 26.1 7 2026-09-22 +2-BROMOETHYLAMINE SMILE [NH3+]CCBr C2H7BrN 1 Marvin 26.1 7 2026-09-22 +2-BROMOETHYLAMINE InChI InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2/p+1 C2H7BrN 1 Marvin 26.1 7 2026-09-22 +2-BROMOETHYLAMINE InChIKey IZQAUUVBKYXMET-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +2-BROMOPORPHOBILINOGEN SMILE [NH3+]Cc1[nH]c(Br)c(CCC([O-])=O)c1CC([O-])=O C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-22 +2-BROMOPORPHOBILINOGEN InChI InChI=1S/C10H13BrN2O4/c11-10-5(1-2-8(14)15)6(3-9(16)17)7(4-12)13-10/h13H,1-4,12H2,(H,14,15)(H,16,17)/p-1 C10H12BrN2O4 -1 Marvin 26.1 7 2026-09-22 +2-BROMOPORPHOBILINOGEN InChIKey KBACDURQNLFTOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-BUTYNE-14-DIOL SMILE OCC#CCO C4H6O2 0 Marvin 26.1 7 2026-09-22 +2-BUTYNE-14-DIOL InChI InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2 C4H6O2 0 Marvin 26.1 7 2026-09-22 +2-BUTYNE-14-DIOL InChIKey DLDJFQGPPSQZKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Benzopyrans SMILE [*]C1OC([*])c2c([*])c([*])c([*])c([*])c2C1[*] C9H3OR7 0 Marvin 26.1 7 2026-09-22 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE SMILE CC(O)(CO)[C@H](O)COP([O-])([O-])=O C5H11O7P -2 Marvin 26.1 7 2026-09-22 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChI InChI=1S/C5H13O7P/c1-5(8,3-6)4(7)2-12-13(9,10)11/h4,6-8H,2-3H2,1H3,(H2,9,10,11)/p-2/t4-,5+/m1/s1 C5H11O7P -2 Marvin 26.1 7 2026-09-22 +2-C-METHYL-D-ERYTHRITOL-4-PHOSPHATE InChIKey XMWHRVNVKDKBRG-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL SMILE OC[C@@H](O)[C@@H](O)C(O)(CO)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL InChI InChI=1S/C6H12O7/c7-1-3(9)4(10)6(13,2-8)5(11)12/h3-4,7-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,6+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL InChIKey XONDRGRALZTVKD-KODRXGBYSA-M Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE SMILE OC[C@@H](O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChI InChI=1S/C6H13O10P/c7-1-3(8)4(9)6(12,5(10)11)2-16-17(13,14)15/h3-4,7-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,6+/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +2-CARBOXY-D-ARABINITOL-1-PHOSPHATASE InChIKey UJTMIRNFEXKGMS-KODRXGBYSA-K Marvin 26.1 7 2026-09-22 +2-CARBOXYMUCONATE SMILE [O-]C(=O)\C=C\C=C(C([O-])=O)C([O-])=O C7H3O6 -3 Marvin 26.1 7 2026-09-22 +2-CARBOXYMUCONATE InChI InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/p-3/b3-1+ C7H3O6 -3 Marvin 26.1 7 2026-09-22 +2-CARBOXYMUCONATE InChIKey SLUDRBHRUDRZJZ-HNQUOIGGSA-K Marvin 26.1 7 2026-09-22 +2-CH2-GLUTARATE SMILE [O-]C(=O)CCC(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +2-CH2-GLUTARATE InChI InChI=1S/C6H8O4/c1-4(6(9)10)2-3-5(7)8/h1-3H2,(H,7,8)(H,9,10)/p-2 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +2-CH2-GLUTARATE InChIKey CWNNYYIZGGDCHS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-CHLOROETHANOL SMILE OCCCl C2H5ClO 0 Marvin 26.1 7 2026-09-22 +2-CHLOROETHANOL InChI InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 C2H5ClO 0 Marvin 26.1 7 2026-09-22 +2-CHLOROETHANOL InChIKey SZIFAVKTNFCBPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-CHLOROETHYLAMINE SMILE [NH3+]CCCl C2H7ClN 1 Marvin 26.1 7 2026-09-22 +2-CHLOROETHYLAMINE InChI InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2/p+1 C2H7ClN 1 Marvin 26.1 7 2026-09-22 +2-CHLOROETHYLAMINE InChIKey VKPPFDPXZWFDFA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +2-CHLOROMALEYLACETATE SMILE [O-]C(=O)CC(=O)\C=C(\Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +2-CHLOROMALEYLACETATE InChI InChI=1S/C6H5ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)/p-2/b4-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +2-CHLOROMALEYLACETATE InChIKey QOHGUQUQCPIROQ-DAFODLJHSA-L Marvin 26.1 7 2026-09-22 +2-CIS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CO C15H26O 0 Marvin 26.1 7 2026-09-22 +2-CIS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11- C15H26O 0 Marvin 26.1 7 2026-09-22 +2-CIS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-PVMFERMNSA-N Marvin 26.1 7 2026-09-22 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE SMILE [O-]C(=O)C[C@]1(Cl)OC(=O)C=C1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChI InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m1/s1 C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +2-CL-5-OXO-2-5-DIH-FURAN-2-ACETATE InChIKey WGZZDRVKIXVYEI-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 +2-CL-MUCONATE SMILE [O-]C(=O)\C=C/C=C(/Cl)C([O-])=O C6H3ClO4 -2 Marvin 26.1 7 2026-09-22 +2-CL-MUCONATE InChI InChI=1S/C6H5ClO4/c7-4(6(10)11)2-1-3-5(8)9/h1-3H,(H,8,9)(H,10,11)/p-2/b3-1-,4-2+ C6H3ClO4 -2 Marvin 26.1 7 2026-09-22 +2-CL-MUCONATE InChIKey OZNNVVBQWHRHHH-HSFFGMMNSA-L Marvin 26.1 7 2026-09-22 +2-COUMARATE SMILE Oc1ccccc1\C=C\C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-22 +2-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-5+ C9H7O3 -1 Marvin 26.1 7 2026-09-22 +2-COUMARATE InChIKey PMOWTIHVNWZYFI-AATRIKPKSA-M Marvin 26.1 7 2026-09-22 +2-Carboxy-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(CC[*])C([O-])=O C26H37N7O19P3RS -4 Marvin 26.1 7 2026-09-22 +2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE SMILE CC(C)[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +2-D-THREO-HYDROXY-3-CARBOXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 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Nc1nc(O)nc2n(cnc12)C1CC(O)C(COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChI InChI=1S/C10H16N5O13P3/c11-8-7-9(14-10(17)13-8)15(3-12-7)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,11,13,14,17)/p-4 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +2-HYDROXYDEOXYADENOSINE-5-TRIPHOSPHATE InChIKey UOACBPRDWRDEHJ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +2-HYDROXYFORMONONETIN SMILE COc1ccc(C2=COc3cc([O-])ccc3C2=O)c(O)c1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +2-HYDROXYFORMONONETIN InChI InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +2-HYDROXYFORMONONETIN InChIKey XKHHKXCBFHUOHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARIC_ACID SMILE OC(CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARIC_ACID InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARIC_ACID InChIKey HWXBTNAVRSUOJR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCC([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARYL-COA InChI InChI=1S/C26H42N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,14-,18-,19-,20+,24-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +2-HYDROXYGLUTARYL-COA InChIKey ITRSBJZNLOYNNR-WZZMXTMRSA-H Marvin 26.1 7 2026-09-22 +2-HYDROXYISOFLAVANONE SMILE O[C@@H]1Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +2-HYDROXYISOFLAVANONE InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-14(18)11-6-5-10(17)7-12(11)20-15(13)19/h1-7,13,15-17,19H/t13-,15-/m1/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +2-HYDROXYISOFLAVANONE InChIKey YACUBWOKTPOMNW-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE SMILE C\C([O-])=N\C=C(\C(CO)C([O-])=O)C([O-])=O C8H8NO6 -3 Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChI InChI=1S/C8H11NO6/c1-4(11)9-2-5(7(12)13)6(3-10)8(14)15/h2,6,10H,3H2,1H3,(H,9,11)(H,12,13)(H,14,15)/p-3/b5-2- C8H8NO6 -3 Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-3-ACETAMIDOMETHYLENE InChIKey BHXUWJPOOLFBAP-DJWKRKHSSA-K Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-4-OXOBUTANOATE SMILE OCC(CC=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-4-OXOBUTANOATE InChI InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +2-HYDROXYMETHYL-4-OXOBUTANOATE InChIKey QZXWGGGNYORFOK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-HYDROXYPHYTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-HYDROXYPHYTANOYL-COA InChI InChI=1S/C41H74N7O18P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)32(50)40(54)70-20-19-43-30(49)17-18-44-38(53)35(52)41(6,7)22-63-69(60,61)66-68(58,59)62-21-29-34(65-67(55,56)57)33(51)39(64-29)48-24-47-31-36(42)45-23-46-37(31)48/h23-29,32-35,39,50-52H,8-22H2,1-7H3,(H,43,49)(H,44,53)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t26?,27?,28?,29-,32?,33-,34-,35+,39-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-HYDROXYPHYTANOYL-COA InChIKey WNVFJMYPVBOLKV-YLNUKALLSA-I Marvin 26.1 7 2026-09-22 +2-HYDROXYPYRIDINE SMILE Oc1ccccn1 C5H5NO 0 Marvin 26.1 7 2026-09-22 +2-HYDROXYPYRIDINE InChI InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) C5H5NO 0 Marvin 26.1 7 2026-09-22 +2-HYDROXYPYRIDINE InChIKey UBQKCCHYAOITMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-HYDROXYSUCCINAMATE SMILE OC(CC([O-])=N)C([O-])=O C4H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-HYDROXYSUCCINAMATE InChI InChI=1S/C4H7NO4/c5-3(7)1-2(6)4(8)9/h2,6H,1H2,(H2,5,7)(H,8,9)/p-2 C4H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-HYDROXYSUCCINAMATE InChIKey RTTYFXMXRFYCHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-Halobenzoate SMILE [O-]C(=O)c1ccccc1[*] C7H4O2R -1 Marvin 26.1 7 2026-09-22 +2-Hexadecenoyl-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-Hexadecenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-Hydroxy-2-methylbutyronitriles SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +2-Hydroxy-2-methylbutyronitriles InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3 C5H9NO 0 Marvin 26.1 7 2026-09-22 +2-Hydroxy-2-methylbutyronitriles InChIKey VMEHOTODTPXCKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Hydroxy-Fatty-Acids SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +2-Hydroxy-carboxylates SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +2-Hydroxyflavanones SMILE Oc1cc(O)c2C(=O)C([*])C(O)(Oc2c1)c1c([*])c([*])c([*])c([*])c1[*] C15H6O5R6 0 Marvin 26.1 7 2026-09-22 +2-Hydroxyglutaryl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +2-Hydroxyglutaryl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +2-Hydroxyglutaryl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Hydroxyisoflavones SMILE Oc1c([*])c([*])c([*])c([*])c1C1=C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15HO3R9 0 Marvin 26.1 7 2026-09-22 +2-IODOPHENOL SMILE Oc1ccccc1I C6H5IO 0 Marvin 26.1 7 2026-09-22 +2-IODOPHENOL InChI InChI=1S/C6H5IO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5IO 0 Marvin 26.1 7 2026-09-22 +2-IODOPHENOL InChIKey KQDJTBPASNJQFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-IODOPHENOL-METHYL-ETHER SMILE COc1ccccc1I C7H7IO 0 Marvin 26.1 7 2026-09-22 +2-IODOPHENOL-METHYL-ETHER InChI InChI=1S/C7H7IO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 C7H7IO 0 Marvin 26.1 7 2026-09-22 +2-IODOPHENOL-METHYL-ETHER InChIKey DVQWNQBEUKXONL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-6-P-GLUCONATE SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-6-P-GLUCONATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5+/m0/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-6-P-GLUCONATE InChIKey OVPRPPOVAXRCED-WVZVXSGGSA-K Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4-/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +2-KETO-3-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-OKKQSCSOSA-L Marvin 26.1 7 2026-09-22 +2-KETO-3-METHYL-VALERATE SMILE CC[C@H](C)C(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2-KETO-3-METHYL-VALERATE InChI InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1/t4-/m0/s1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2-KETO-3-METHYL-VALERATE InChIKey JVQYSWDUAOAHFM-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +2-KETO-4-HYDROXY-5-AMINO-VALERATE SMILE [NH3+]CC(O)CC(=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +2-KETO-4-HYDROXY-5-AMINO-VALERATE InChI InChI=1S/C5H9NO4/c6-2-3(7)1-4(8)5(9)10/h3,7H,1-2,6H2,(H,9,10) C5H9NO4 0 Marvin 26.1 7 2026-09-22 +2-KETO-4-HYDROXY-5-AMINO-VALERATE InChIKey ICMJZHFYQVZYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-KETO-6-ACETAMIDOCAPROATE SMILE CC([O-])=NCCCCC(=O)C([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +2-KETO-6-ACETAMIDOCAPROATE InChI InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +2-KETO-6-ACETAMIDOCAPROATE InChIKey NGCXIFFZXAZRAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-KETO-6-AMINO-CAPROATE SMILE [NH3+]CCCCC(=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +2-KETO-6-AMINO-CAPROATE InChI InChI=1S/C6H11NO3/c7-4-2-1-3-5(8)6(9)10/h1-4,7H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-22 +2-KETO-6-AMINO-CAPROATE InChIKey GWENQMVPLJAMAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-KETO-GLUTARAMATE SMILE [O-]C(=N)CCC(=O)C([O-])=O C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-KETO-GLUTARAMATE InChI InChI=1S/C5H7NO4/c6-4(8)2-1-3(7)5(9)10/h1-2H2,(H2,6,8)(H,9,10)/p-2 C5H5NO4 -2 Marvin 26.1 7 2026-09-22 +2-KETO-GLUTARAMATE InChIKey COJBGNAUUSNXHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-KETO-ISOVALERATE SMILE CC(C)C(=O)C([O-])=O C5H7O3 -1 Marvin 26.1 7 2026-09-22 +2-KETO-ISOVALERATE InChI InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-22 +2-KETO-ISOVALERATE InChIKey QHKABHOOEWYVLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-KETO-L-GULONOLACTONE SMILE OCC(O)C1OC(=O)C(=O)C1O C6H8O6 0 Marvin 26.1 7 2026-09-22 +2-KETO-L-GULONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2 C6H8O6 0 Marvin 26.1 7 2026-09-22 +2-KETO-L-GULONOLACTONE InChIKey KRGQEOSDQHTZMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-KETOGLUTARATE SMILE [O-]C(=O)CCC(=O)C([O-])=O C5H4O5 -2 Marvin 26.1 7 2026-09-22 +2-KETOGLUTARATE InChI InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)/p-2 C5H4O5 -2 Marvin 26.1 7 2026-09-22 +2-KETOGLUTARATE InChIKey KPGXRSRHYNQIFN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-LYSOPHOSPHATIDYLETHANOLAMINES SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC([*])=O C6H13NO7PR 0 Marvin 26.1 7 2026-09-22 +2-Lyso-N-Acyl-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)OCCNC([*])=O C8H13NO7PR2 -1 Marvin 26.1 7 2026-09-22 +2-Lyso-N-Arachidonoyl-Plasmalogens SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C27H44NO7PR -1 Marvin 26.1 7 2026-09-22 +2-Lyso-Plasmalogens SMILE O[C@H](CO\C=C\[*])COP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +2-Lyso-Plasmanyl-Phospholipids SMILE O[C@H](COC[*])COP([O-])(=O)O[*] C4H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +2-Lyso-phospholipids SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[*] C4H6O7PR2 -1 Marvin 26.1 7 2026-09-22 +2-Lysophosphatidylcholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC([*])=O C9H19NO7PR 0 Marvin 26.1 7 2026-09-22 +2-Lysophosphatidylglycerols SMILE OC[C@H](O)COP([O-])(=O)OC[C@H](O)COC([*])=O C7H13O9PR -1 Marvin 26.1 7 2026-09-22 +2-Lysoplasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)COC[*] C9H21NO6PR 0 Marvin 26.1 7 2026-09-22 +2-MERCAPTOETHANOL SMILE OCCS C2H6OS 0 Marvin 26.1 7 2026-09-22 +2-MERCAPTOETHANOL InChI InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2 C2H6OS 0 Marvin 26.1 7 2026-09-22 +2-MERCAPTOETHANOL InChIKey DGVVWUTYPXICAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-METHOXY-ESTRADIOL-17B SMILE COc1cc2C3CC[C@]4(C)[C@@H](O)CCC4C3CCc2cc1O C19H26O3 0 Marvin 26.1 7 2026-09-22 +2-METHOXY-ESTRADIOL-17B InChI InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12?,13?,15?,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +2-METHOXY-ESTRADIOL-17B InChIKey CQOQDQWUFQDJMK-WRWXEFHESA-N Marvin 26.1 7 2026-09-22 +2-METHOXYETHANOL SMILE COCCO C3H8O2 0 Marvin 26.1 7 2026-09-22 +2-METHOXYETHANOL InChI InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-22 +2-METHOXYETHANOL InChIKey XNWFRZJHXBZDAG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-METHOXYETHYLAMINE SMILE COCC[NH3+] C3H10NO 1 Marvin 26.1 7 2026-09-22 +2-METHOXYETHYLAMINE InChI InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +2-METHOXYETHYLAMINE InChIKey ASUDFOJKTJLAIK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +2-METHYL-3-HYDROXY-BUTYRYL-COA SMILE C[C@H](O)[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-3-HYDROXY-BUTYRYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-3-HYDROXY-BUTYRYL-COA InChIKey PEKYNTFSOBAABV-LQUDNSJZSA-I Marvin 26.1 7 2026-09-22 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O2 0 Marvin 26.1 7 2026-09-22 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChI InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H46O2 0 Marvin 26.1 7 2026-09-22 +2-METHYL-3-PHYTYL-14-NAPHTHOQUINONE InChIKey MBWXNTAXLNYFJB-NKFFZRIASA-N Marvin 26.1 7 2026-09-22 +2-METHYL-6-SOLANYL-14-BENZOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +2-METHYL-6-SOLANYL-14-BENZOQUINONE InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +2-METHYL-6-SOLANYL-14-BENZOQUINONE InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +2-METHYL-ACETO-ACETYL-COA SMILE CC(C(C)=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-ACETO-ACETYL-COA InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13?,15-,18-,19-,20+,24-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-ACETO-ACETYL-COA InChIKey NHNODHRSCRALBF-NQNBQJKNSA-I Marvin 26.1 7 2026-09-22 +2-METHYL-BUTYRYL-COA SMILE CC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-BUTYRYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-5-14(2)25(38)54-9-8-28-16(34)6-7-29-23(37)20(36)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-19(49-51(39,40)41)18(35)24(48-15)33-13-32-17-21(27)30-12-31-22(17)33/h12-15,18-20,24,35-36H,5-11H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,15+,18+,19+,20-,24+/m0/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +2-METHYL-BUTYRYL-COA InChIKey LYNVNYDEQMMNMZ-JRQZLUQRSA-I Marvin 26.1 7 2026-09-22 +2-METHYL-L-SERINE SMILE CC([NH3+])(CO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +2-METHYL-L-SERINE InChI InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +2-METHYL-L-SERINE InChIKey CDUUKBXTEOFITR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +2-METHYLMALEATE SMILE C\C(=C\C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +2-METHYLMALEATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2- C5H4O4 -2 Marvin 26.1 7 2026-09-22 +2-METHYLMALEATE InChIKey HNEGQIOMVPPMNR-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-O-METHYLOXIME SMILE CO\N=C\C(C)C C5H11NO 0 Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-O-METHYLOXIME InChI InChI=1S/C5H11NO/c1-5(2)4-6-7-3/h4-5H,1-3H3/b6-4+ C5H11NO 0 Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-O-METHYLOXIME InChIKey BWDHKWDASNPZLC-GQCTYLIASA-N Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-OXIME SMILE CC(C)\C=N\O C4H9NO 0 Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-OXIME InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3+ C4H9NO 0 Marvin 26.1 7 2026-09-22 +2-METHYLPROPANAL-OXIME InChIKey SYJPAKDNFZLSMV-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +2-METHYLTHIO-N-6-ISOPENTYL-ADENOSINE-37- SMILE CSc1nc(NCC=C(C)C)c2ncn([*])c2n1 C11H14N5RS 0 Marvin 26.1 7 2026-09-22 +2-MT-N6-L-THR-carbamoyladenine37-tRNAs SMILE CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C([O-])=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c2n1 C16H19N6O14P2R2S -3 Marvin 26.1 7 2026-09-22 +2-Me-Branched-234-Sat-FA SMILE CC(CC[*])C([O-])=O C5H8O2R -1 Marvin 26.1 7 2026-09-22 +2-Me-Branched-234-Sat-FALD SMILE CC(CC[*])C=O C5H9OR 0 Marvin 26.1 7 2026-09-22 +2-Me-Branched-234-Sat-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +2-Methoxy-6-Polyprenyl-14-Benzoquinols SMILE COc1cc(O)cc(C\C=C(/C)C[*])c1O C12H15O3R 0 Marvin 26.1 7 2026-09-22 +2-Methoxy-6-polyprenyl-phenols SMILE COc1cccc(C\C=C(/C)C[*])c1O C12H15O2R 0 Marvin 26.1 7 2026-09-22 +2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +2-Methylcyclopropane-1-carboxyl-CurA-ACPI-Domain SMILE C[C@H]1C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C46H76N5O32R2 1 Marvin 26.1 7 2026-09-22 +2-NITROTOLUENE SMILE Cc1ccccc1[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-22 +2-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-22 +2-NITROTOLUENE InChIKey PLAZTCDQAHEYBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-NUCLEOTIDYLGENTAMICIN SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H]([*])[C@H]([*])[C@H]2[*])[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H]1O[C@H]1OC[C@@H]([*])[C@H]([*])[C@H]1O C22H34N2O11PR8 1 Marvin 26.1 7 2026-09-22 +2-O-ALPHA-MANNOSYL-D-GLYCERATE SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H15O9 -1 Marvin 26.1 7 2026-09-22 +2-O-ALPHA-MANNOSYL-D-GLYCERATE InChI InChI=1S/C9H16O9/c10-1-3-5(12)6(13)7(14)9(17-3)18-4(2-11)8(15)16/h3-7,9-14H,1-2H2,(H,15,16)/p-1/t3-,4-,5-,6+,7+,9-/m1/s1 C9H15O9 -1 Marvin 26.1 7 2026-09-22 +2-O-ALPHA-MANNOSYL-D-GLYCERATE InChIKey DDXCFDOPXBPUJC-SAYMMRJXSA-M Marvin 26.1 7 2026-09-22 +2-O-CAFFEOYLGLUCARATE SMILE O[C@@H]([C@H](O)[C@@H](OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O)[C@H](O)C([O-])=O C15H14O11 -2 Marvin 26.1 7 2026-09-22 +2-O-CAFFEOYLGLUCARATE InChI InChI=1S/C15H16O11/c16-7-3-1-6(5-8(7)17)2-4-9(18)26-13(15(24)25)11(20)10(19)12(21)14(22)23/h1-5,10-13,16-17,19-21H,(H,22,23)(H,24,25)/p-2/b4-2+/t10-,11-,12-,13+/m0/s1 C15H14O11 -2 Marvin 26.1 7 2026-09-22 +2-O-CAFFEOYLGLUCARATE InChIKey OMIXKOJEIRRAJW-CDEBNWADSA-L Marvin 26.1 7 2026-09-22 +2-O-MeCytidine4-tRNAGLY-GCC SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-MeGuan-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methylcytidine-32-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methylcytidine-34-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methylguanosine18 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methyluridine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methyluridine32-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-Methyluridine44-tRNASer SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3OC(C)=O)C([O-])=O)[C@H](O)[C@H]2OC(C)=O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23R2 -2 Marvin 26.1 7 2026-09-22 +2-O-methyl-Nuc-5P SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C6H10O7PR -2 Marvin 26.1 7 2026-09-22 +2-O-methylcytidine-56-tRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-methylguanosine-2922-in-27S-pre-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2-O-methyluridine2479-in-23S-rRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-HYDROXYPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C46H70O2 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-HYDROXYPHENOL InChI InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+ C46H70O2 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-HYDROXYPHENOL InChIKey YNPGYMZVNLIZLD-BQFKTQOQSA-N Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-METHOXYPHENOL SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O2 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-METHOXYPHENOL InChI InChI=1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C47H72O2 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYL-6-METHOXYPHENOL InChIKey MARGKPIMNMASKJ-CMAXTTDKSA-N Marvin 26.1 7 2026-09-22 +2-OCTAPRENYLPHENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C46H70O 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYLPHENOL InChI InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+ C46H70O 0 Marvin 26.1 7 2026-09-22 +2-OCTAPRENYLPHENOL InChIKey VUNQJPPPTJIREN-CMAXTTDKSA-N Marvin 26.1 7 2026-09-22 +2-OH-3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +2-OH-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(O)C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-OH-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H50N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-20,23-25,29,39,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,19?,20-,23-,24-,25+,29-/m1/s1 C31H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-OH-4-IPCH-1-carboxyl-CoA InChIKey MHSFKYBKMYLOCI-IFBDJYIYSA-I Marvin 26.1 7 2026-09-22 +2-OH-Ornithine-Lipids SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C(O)[*])C([O-])=O C11H18N2O6R2 0 Marvin 26.1 7 2026-09-22 +2-OH-beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1O C23H33N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETIC-ACID SMILE [O-]C(=O)CC1C([O-])=[NH+]c2ccccc12 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETIC-ACID InChIKey ILGMGHZPXRDCCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-ASP SMILE [O-]C(=O)C[C@H](N=C([O-])CC1C([O-])=[NH+]c2ccccc12)C([O-])=O C14H11N2O6 -3 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O6/c17-11(15-10(14(21)22)6-12(18)19)5-8-7-3-1-2-4-9(7)16-13(8)20/h1-4,8,10H,5-6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)/p-3/t8?,10-/m0/s1 C14H11N2O6 -3 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-ASP InChIKey SDOOMIWSQMGJCL-HTLJXXAVSA-K Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-HEXOSE SMILE OCC1O[C@@H](OC(=O)CC2C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H19NO8 0 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-HEXOSE InChI InChI=1S/C16H19NO8/c18-6-10-12(20)13(21)14(22)16(24-10)25-11(19)5-8-7-3-1-2-4-9(7)17-15(8)23/h1-4,8,10,12-14,16,18,20-22H,5-6H2,(H,17,23)/t8?,10?,12?,13?,14?,16-/m0/s1 C16H19NO8 0 Marvin 26.1 7 2026-09-22 +2-OXINDOLE-3-ACETYL-HEXOSE InChIKey MLVJTFNIARPUAO-NTFJDHGLSA-N Marvin 26.1 7 2026-09-22 +2-OXO-5-METHYLTHIOPENTANOIC-ACID SMILE CSCCCC(=O)C([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-22 +2-OXO-5-METHYLTHIOPENTANOIC-ACID InChI InChI=1S/C6H10O3S/c1-10-4-2-3-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-22 +2-OXO-5-METHYLTHIOPENTANOIC-ACID InChIKey MPJMAJLPWRBNBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOALDEHYDE SMILE [*]C(=O)C=O C2HO2R 0 Marvin 26.1 7 2026-09-22 +2-OXOBUT-3-ENANOATE SMILE [O-]C(=O)C(=O)C=C C4H3O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOBUT-3-ENANOATE InChI InChI=1S/C4H4O3/c1-2-3(5)4(6)7/h2H,1H2,(H,6,7)/p-1 C4H3O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOBUT-3-ENANOATE InChIKey DGUBLKUCHAAUFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOBUTANOATE SMILE CCC(=O)C([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOBUTANOATE InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOBUTANOATE InChIKey TYEYBOSBBBHJIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOHEXANOATE SMILE CCCCC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-2-3-4-5(7)6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOHEXANOATE InChIKey XNIHZNNZJHYHLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOPROPYL-COM SMILE CC(=O)CSCCS([O-])(=O)=O C5H9O4S2 -1 Marvin 26.1 7 2026-09-22 +2-OXOPROPYL-COM InChI InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)/p-1 C5H9O4S2 -1 Marvin 26.1 7 2026-09-22 +2-OXOPROPYL-COM InChIKey CRNXHFXAXBWIRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOSTEARATE SMILE CCCCCCCCCCCCCCCCC(=O)C([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOSTEARATE InChI InChI=1S/C18H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h2-16H2,1H3,(H,20,21)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +2-OXOSTEARATE InChIKey JUCAMRNDACLKGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-OXOSUCCINAMATE SMILE [O-]C(=N)CC(=O)C([O-])=O C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +2-OXOSUCCINAMATE InChI InChI=1S/C4H5NO4/c5-3(7)1-2(6)4(8)9/h1H2,(H2,5,7)(H,8,9)/p-2 C4H3NO4 -2 Marvin 26.1 7 2026-09-22 +2-OXOSUCCINAMATE InChIKey ONGPAWNLFDCRJE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2-OXYPHYTANATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)C(=O)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-22 +2-OXYPHYTANATE InChI InChI=1S/C20H38O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-18H,6-14H2,1-5H3,(H,22,23)/p-1/t16-,17-,18+/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-22 +2-OXYPHYTANATE InChIKey CQJGVSCAFSXDSB-KURKYZTESA-M Marvin 26.1 7 2026-09-22 +2-Octenoyl-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-Octenoyl-TYPE-I-FAS-ACPs SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-Oxo-4-IPCH-1-carboxyl-CoA SMILE CC(=C)C1CCC(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)C(=O)C1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-Oxo-4-IPCH-1-carboxyl-CoA InChI InChI=1S/C31H48N7O18P3S/c1-16(2)17-5-6-18(19(39)11-17)30(44)60-10-9-33-21(40)7-8-34-28(43)25(42)31(3,4)13-53-59(50,51)56-58(48,49)52-12-20-24(55-57(45,46)47)23(41)29(54-20)38-15-37-22-26(32)35-14-36-27(22)38/h14-15,17-18,20,23-25,29,41-42H,1,5-13H2,2-4H3,(H,33,40)(H,34,43)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t17?,18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +2-Oxo-4-IPCH-1-carboxyl-CoA InChIKey RTPWRCREAVUAOI-KSYPWXJLSA-I Marvin 26.1 7 2026-09-22 +2-Oxo-Acids SMILE [O-]C(=O)C([*])=O C2O3R -1 Marvin 26.1 7 2026-09-22 +2-Oxo-carboxylates SMILE [O-]C(=O)C([*])=O C2O3R -1 Marvin 26.1 7 2026-09-22 +2-PG SMILE OC[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-22 +2-PG InChI InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-22 +2-PG InChIKey GXIURPTVHJPJLF-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +2-PHENYL-2-1-PIPERDINYLPROPANE SMILE CC(C)([NH+]1CCCCC1)c1ccccc1 C14H22N 1 Marvin 26.1 7 2026-09-22 +2-PHENYL-2-1-PIPERDINYLPROPANE InChI InChI=1S/C14H21N/c1-14(2,13-9-5-3-6-10-13)15-11-7-4-8-12-15/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3/p+1 C14H22N 1 Marvin 26.1 7 2026-09-22 +2-PHENYL-2-1-PIPERDINYLPROPANE InChIKey HORGQLWAZQOQNU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET SMILE CC(CO)(OP([O-])([O-])=O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChI InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/p-5/t7-,8-,10-,11-,12-,14+/m1/s1 C14H21N3O17P3 -5 Marvin 26.1 7 2026-09-22 +2-PHOSPHO-4-CYTIDINE-5-DIPHOSPHO-2-C-MET InChIKey HTJXTKBIUVFUAR-XHIBXCGHSA-I Marvin 26.1 7 2026-09-22 +2-PHOSPHOASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(OP([O-])([O-])=O)=C1O C6H7O9P -2 Marvin 26.1 7 2026-09-22 +2-PHOSPHOASCORBATE InChI InChI=1S/C6H9O9P/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H2,11,12,13)/p-2/t2-,4+/m0/s1 C6H7O9P -2 Marvin 26.1 7 2026-09-22 +2-PHOSPHOASCORBATE InChIKey MIJPAVRNWPDMOR-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-22 +2-PHOSPHONO-3-SULFOPROPRIONATE SMILE OP([O-])(=O)C(C([O-])=O)S([O-])(=O)=O C2H2O8PS -3 Marvin 26.1 7 2026-09-22 +2-PHOSPHONO-3-SULFOPROPRIONATE InChI InChI=1S/C2H5O8PS/c3-1(4)2(11(5,6)7)12(8,9)10/h2H,(H,3,4)(H2,5,6,7)(H,8,9,10)/p-3 C2H2O8PS -3 Marvin 26.1 7 2026-09-22 +2-PHOSPHONO-3-SULFOPROPRIONATE InChIKey VBVRZFXJOVCTGU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +2-PROPENYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CC=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C10H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +2-PROPENYL-GLUCOSINOLATE InChI InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H16NO9S2 -1 Marvin 26.1 7 2026-09-22 +2-PROPENYL-GLUCOSINOLATE InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M Marvin 26.1 7 2026-09-22 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA SMILE Oc1cc(O)c(C([O-])=O)c(OC(=O)c2ccc(O)c(O)c2)c1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChI InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)/p-1 C14H9O8 -1 Marvin 26.1 7 2026-09-22 +2-PROTOCATECHUOYLPHLOROGLUCINOLCARBOXYLA InChIKey GRXIELRCPYIEQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-PYRAZOLINE SMILE C1CC=NN1 C3H6N2 0 Marvin 26.1 7 2026-09-22 +2-PYRAZOLINE InChI InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2 C3H6N2 0 Marvin 26.1 7 2026-09-22 +2-PYRAZOLINE InChIKey MCGBIXXDQFWVDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Palmitoleoyl-L-Phosphatidate SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H34O8PR -2 Marvin 26.1 7 2026-09-22 +2-Palmitoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C20H36O8PR -2 Marvin 26.1 7 2026-09-22 +2-Phenyloxirane SMILE C1OC1c1ccccc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +2-Phenyloxirane InChI InChI=1S/C8H8O/c1-2-4-7(5-3-1)8-6-9-8/h1-5,8H,6H2 C8H8O 0 Marvin 26.1 7 2026-09-22 +2-Phenyloxirane InChIKey AWMVMTVKBNGEAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-Polyprenyl-Phenol SMILE C\C(C[*])=C/Cc1ccccc1O C11H13OR 0 Marvin 26.1 7 2026-09-22 +2-Prime-Phosphate-Terminated-RNAs SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +2-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](OP([O-])([O-])=O)[C@@H]1O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +2-R-HYDROXYPROPYL-COM SMILE C[C@@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +2-R-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m1/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +2-R-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +2-S-HYDROXYPROPYL-COM SMILE C[C@H](O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +2-S-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1/t5-/m0/s1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +2-S-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +2-Stearoyl-L-Phosphatidate SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC([*])=O)COP([O-])([O-])=O C22H40O8PR -2 Marvin 26.1 7 2026-09-22 +2-THIOURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=S C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +2-THIOURIDINE InChI InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +2-THIOURIDINE InChIKey GJTBSTBJLVYKAU-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESAL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=O C15H24O 0 Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESAL InChI InChI=1S/C15H24O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+ C15H24O 0 Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESAL InChIKey YHRUHBBTQZKMEX-YFVJMOTDSA-N Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESOL InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-22 +2-TRANS6-TRANS-FARNESOL InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-22 +2-Thiocytosine-32-In-tRNAs SMILE NC1=NC(=S)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O10P2R2S -2 Marvin 26.1 7 2026-09-22 +2-UNDECANONE SMILE CCCCCCCCCC(C)=O C11H22O 0 Marvin 26.1 7 2026-09-22 +2-UNDECANONE InChI InChI=1S/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3 C11H22O 0 Marvin 26.1 7 2026-09-22 +2-UNDECANONE InChIKey KYWIYKKSMDLRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2-UREIDO-PROPIONATE SMILE C[C@@H](NC([O-])=[NH2+])C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +2-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)/p-1/t2-/m1/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +2-UREIDO-PROPIONATE InChIKey LUSWEUMSEVLFEQ-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +2-acyl-sn-glycero-3-phosphoglycerol SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)OC([*])=O C7H13O9PR -1 Marvin 26.1 7 2026-09-22 +2-acylphloroglucinol-1-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9R 0 Marvin 26.1 7 2026-09-22 +2-acylphloroglucinol-2-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9R 0 Marvin 26.1 7 2026-09-22 +2-aminomalonyl-semialdehyde-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +2-arachidonoyl-PC SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OCC[N+](C)(C)C C29H49NO8PR 0 Marvin 26.1 7 2026-09-22 +2-carboxyl-cerotoyl-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C([*])=O C27H50O3R -1 Marvin 26.1 7 2026-09-22 +2-hydroxy-3-oxopropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C=O C17H28N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +2-hydroxy-4-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +2-hydroxy-4-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +2-hydroxy-4-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2-hydroxyacyl-glutathiones SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC(=O)C(O)[*])C(=O)NCC([O-])=O)C([O-])=O C12H17N3O8RS -1 Marvin 26.1 7 2026-09-22 +2-methylbutanoyl-LovF SMILE CC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2-o-methyladenosine-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +2-oxoglutarate-dehydrogenase-E2-lipoyl-c SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)C[*] C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +2-phospho-ligated-tRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2OP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C10H13O19P4R4 -5 Marvin 26.1 7 2026-09-22 +2-trans-4-cis-dienoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C/[*] C26H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +20-Glc-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C42H71O13R 0 Marvin 26.1 7 2026-09-22 +20-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H61O8R 0 Marvin 26.1 7 2026-09-22 +20-Gly-Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C36H60O8R2 0 Marvin 26.1 7 2026-09-22 +20-HDoHE SMILE CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +20-HDoHE InChI InChI=1S/C22H32O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-17,19,21,23H,2,5-6,11-12,18,20H2,1H3,(H,24,25)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-,19-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +20-HDoHE InChIKey YUZXOJOCNGKDNI-LFVREGEGSA-M Marvin 26.1 7 2026-09-22 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)C=O C21H30O3 0 Marvin 26.1 7 2026-09-22 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChI InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11-12,15-19,24H,3-10H2,1-2H3/t15-,16-,17-,18+,19?,20-,21-/m0/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +20-HYDROXY-3-OXOPREGN-4-EN-21-AL InChIKey HIXLXYQKUSOMDM-FYGMKCHKSA-N Marvin 26.1 7 2026-09-22 +20-HYDROXY-LEUKOTRIENE-E4 SMILE [NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +20-HYDROXY-LEUKOTRIENE-E4 InChI InChI=1S/C23H37NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,19-21,25-26H,1,6,8,10,12-14,16-18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1 C23H36NO6S -1 Marvin 26.1 7 2026-09-22 +20-HYDROXY-LEUKOTRIENE-E4 InChIKey BJRMBXPQAMDCMG-CMJQBAFXSA-M Marvin 26.1 7 2026-09-22 +20-OH-LTB4 SMILE OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +20-OH-LTB4 InChI InChI=1S/C20H32O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,21-23H,1-2,6,10-12,15-17H2,(H,24,25)/p-1/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +20-OH-LTB4 InChIKey PTJFJXLGRSTECQ-PSPARDEHSA-M Marvin 26.1 7 2026-09-22 +20A-20B-DIHYDROXY-CHOLESTEROL SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +20A-20B-DIHYDROXY-CHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28-30H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25-,26-,27+/m0/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +20A-20B-DIHYDROXY-CHOLESTEROL InChIKey ISBSSBGEYIBVTO-TYKWNDPBSA-N Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@](C)(CO)O1 C27H42O4 0 Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST InChI InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42O4 0 Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST InChIKey NELZMZLNTYWIPD-MLBSDYKWSA-N Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1 C33H52O9 0 Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChI InChI=1S/C33H52O9/c1-17-25-23(41-33(17)12-11-30(2,16-35)42-33)14-22-20-6-5-18-13-19(7-9-31(18,3)21(20)8-10-32(22,25)4)39-29-28(38)27(37)26(36)24(15-34)40-29/h5,17,19-29,34-38H,6-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-/m0/s1 C33H52O9 0 Marvin 26.1 7 2026-09-22 +20S22S25S-2225-EPOXYFUROST-ETC-GLUCOSIDE InChIKey QJEQHVALLZCTGC-HPNIRRCESA-N Marvin 26.1 7 2026-09-22 +21-HDoHE SMILE CC(O)\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +21-HDoHE InChI InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +21-HDoHE InChIKey IXAMNXQQWDOFMN-NZONWQNASA-M Marvin 26.1 7 2026-09-22 +21-Hydroxysteroids SMILE CC12CCC3C(CCC4CC([*])CCC34C)C1CCC2C(=O)CO C21H33O2R 0 Marvin 26.1 7 2026-09-22 +21S-rRNA-2-O-methyluridine2791 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +21S-rRNA-Pseudouridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +21S-rRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +21S-rRNA-uridine-2791 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +21S-rRNA-uridine-2819 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +21S-rRNAs-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23-24-Dihydrocucurbitacins SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H45O8R 0 Marvin 26.1 7 2026-09-22 +23-DHB-MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +23-DIHYDROGOSSYPETIN SMILE OC1C(Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-22 +23-DIHYDROGOSSYPETIN InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,13-14,16-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-22 +23-DIHYDROGOSSYPETIN InChIKey ZHPLPRUARZZBET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +23-DIMERCAPTOPROPAN-1-OL SMILE OCC(S)CS C3H8OS2 0 Marvin 26.1 7 2026-09-22 +23-DIMERCAPTOPROPAN-1-OL InChI InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8OS2 0 Marvin 26.1 7 2026-09-22 +23-DIMERCAPTOPROPAN-1-OL InChIKey WQABCVAJNWAXTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +23-DIPHOSPHOGLYCERATE SMILE [O-]C(=O)[C@@H](COP([O-])([O-])=O)OP([O-])([O-])=O C3H3O10P2 -5 Marvin 26.1 7 2026-09-22 +23-DIPHOSPHOGLYCERATE InChI InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/p-5/t2-/m1/s1 C3H3O10P2 -5 Marvin 26.1 7 2026-09-22 +23-DIPHOSPHOGLYCERATE InChIKey XOHUEYCVLUUEJJ-UWTATZPHSA-I Marvin 26.1 7 2026-09-22 +23-Diaminopropanoate SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +23-Diaminopropanoate InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +23-Diaminopropanoate InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +23-Didehydropyranoses SMILE OCC1OC(O)=C([O-])C(O)C1O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +23-Didehydropyranoses InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-4,7-11H,1H2/p-1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +23-Didehydropyranoses InChIKey ZMAKHBFMBBEKBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC12OC1(C)C(=O)c1ccccc1C2=O C31H46O3 0 Marvin 26.1 7 2026-09-22 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChI InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-,30?,31?/m1/s1 C31H46O3 0 Marvin 26.1 7 2026-09-22 +23-EPOXY-23-DIHYDRO-2-METHYL-14-NAPHTHOQ InChIKey KUTXFBIHPWIDJQ-HBDFACPTSA-N Marvin 26.1 7 2026-09-22 +23-PENTANEDIONE SMILE CCC(=O)C(C)=O C5H8O2 0 Marvin 26.1 7 2026-09-22 +23-PENTANEDIONE InChI InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 C5H8O2 0 Marvin 26.1 7 2026-09-22 +23-PENTANEDIONE InChIKey TZMFJUDUGYTVRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +23-cyclic-nucloetide-PO4 SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +23-dehydro-decanoyl-HmqF-Proteins SMILE CCCCCC\C=C\CC(=O)S[*] C10H17ORS 0 Marvin 26.1 7 2026-09-22 +23-dihydroxybenzoyl-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +23-dihydroxybenzoyl-acp SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +2346-TETRAHYDROXYBENZOPHENONE SMILE Oc1cccc(c1)C(=O)c1c(O)cc(O)cc1O C13H10O5 0 Marvin 26.1 7 2026-09-22 +2346-TETRAHYDROXYBENZOPHENONE InChI InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H C13H10O5 0 Marvin 26.1 7 2026-09-22 +2346-TETRAHYDROXYBENZOPHENONE InChIKey QWRYPHZJTWQLFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +236-TRICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c([O-])c(Cl)c1Cl C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +236-TRICHLOROHYDROQUINONE InChI InChI=1S/C6H3Cl3O2/c7-2-1-3(10)4(8)5(9)6(2)11/h1,10-11H/p-1 C6H2Cl3O2 -1 Marvin 26.1 7 2026-09-22 +236-TRICHLOROHYDROQUINONE InChIKey ZIIRLFNUZROIBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +23DHB-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +23S-RRNA-N2-METHYLGUANINE2445 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-8-dimethyladenine2503 SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-O-methyladenosine1067 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-O-methylcytidine1920 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-O-methylcytidine2498 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-O-methylguanosine2251 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-O-methyluridine2552 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-2-methyladenine2503 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-5-Methyl-Uridines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-5-methylcytosine1962 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-5-methyluracil1939 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-5-methyluracil747 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-8-methyladenine2503 SMILE Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N1-methylguanine745 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N1-methylguanine748 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N2-methylguanine1835 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N3-methylpseudouridine1915 SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N6-dimethyladenine2085 SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H15N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N6-m-adenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N6-methyladenine-2030 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N6-methyladenine1618 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-N7-methylguanine-2069 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-Pseudourdines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-adenine-1618 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-adenine-2030 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-adenine-2085 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-adenine-2503 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-adenosine-1067 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +23S-rRNA-cytidine-1920 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-cytidine-2498 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-cytosine-1962 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-cytosine-2501 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-1835 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-2069 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-2445 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-2551 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-745 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-guanine-748 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine1915 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-pseudouridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uracil-1939 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uracil-747 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine-2552 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine1911-1915-1917 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine2457 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine2604 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine2605 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine746 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridine955-2504-2580 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +23S-rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +24-2-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C62H102N7O42R2 1 Marvin 26.1 7 2026-09-22 +24-246-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C78H128N9O52R2 1 Marvin 26.1 7 2026-09-22 +24-26-N-linked-Glycan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C70H115N8O47R2 1 Marvin 26.1 7 2026-09-22 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC SMILE [O-]C(=O)CC1(Cl)OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChI InChI=1S/C6H4Cl2O4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +24-DICHLORO-25-DIHYDRO-5-OXOFURAN-2-AC InChIKey RNYNGUYSDYOCLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +24-DICHLOROBENZOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1Cl C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +24-DICHLOROBENZOYL-COA InChI InChI=1S/C28H38Cl2N7O17P3S/c1-28(2,22(40)25(41)33-6-5-18(38)32-7-8-58-27(42)15-4-3-14(29)9-16(15)30)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)37-13-36-19-23(31)34-12-35-24(19)37/h3-4,9,12-13,17,20-22,26,39-40H,5-8,10-11H2,1-2H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H33Cl2N7O17P3S -5 Marvin 26.1 7 2026-09-22 +24-DICHLOROBENZOYL-COA InChIKey MBVYUVNTXZVQRL-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +24-DICHLOROPHENOL SMILE Oc1ccc(Cl)cc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +24-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +24-DICHLOROPHENOL InChIKey HFZWRUODUSTPEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +24-DIHYDROXYPTERIDINE SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2R2 0 Marvin 26.1 7 2026-09-22 +24-ETC-14-BENZOXAZIN-GLUCOSIDE SMILE COc1ccc2N(O)C(=O)C(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +24-ETC-14-BENZOXAZIN-GLUCOSIDE InChI InChI=1S/C15H19NO10/c1-23-6-2-3-7-8(4-6)24-15(13(21)16(7)22)26-14-12(20)11(19)10(18)9(5-17)25-14/h2-4,9-12,14-15,17-20,22H,5H2,1H3/t9-,10-,11+,12-,14?,15?/m1/s1 C15H19NO10 0 Marvin 26.1 7 2026-09-22 +24-ETC-14-BENZOXAZIN-GLUCOSIDE InChIKey WTGXAWKVZMQEDA-QUNQUYFKSA-N Marvin 26.1 7 2026-09-22 +24-Epibrassinolide-Sulfates SMILE CC(C)[C@@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)C3CC[C@]12C)O[*] C28H44O6R4 0 Marvin 26.1 7 2026-09-22 +24-Epicathasterone-Sulfates SMILE CC(C)[C@@H](C)C[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[*] C28H46O3R2 0 Marvin 26.1 7 2026-09-22 +245-DNOL SMILE O[C@H]1C=C(Cl)[C@H](Cl)C=C1Cl C6H5Cl3O 0 Marvin 26.1 7 2026-09-22 +245-DNOL InChI InChI=1S/C6H5Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-3,6,10H/t3-,6+/m1/s1 C6H5Cl3O 0 Marvin 26.1 7 2026-09-22 +245-DNOL InChIKey KRQUJBMPSDPYMT-CVYQJGLWSA-N Marvin 26.1 7 2026-09-22 +246-TRINITROBENZENE SMILE [O-][N+](=O)c1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O C6H3N3O6 0 Marvin 26.1 7 2026-09-22 +246-TRINITROBENZENE InChI InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H C6H3N3O6 0 Marvin 26.1 7 2026-09-22 +246-TRINITROBENZENE InChIKey UATJOMSPNYCXIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +24DINH2-PENTANOATE SMILE C[C@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +24DINH2-PENTANOATE InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4+/m0/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +24DINH2-PENTANOATE InChIKey PCEJMSIIDXUDSN-IUYQGCFVSA-O Marvin 26.1 7 2026-09-22 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET SMILE C[C@H](CC[C@@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-22 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22-,23-,24+,25+,26+,28-,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +24R-24-METHYLCYCLOARTA-825-DIEN-3-BET InChIKey IXHACUTUTOCSJE-CUIMAKJMSA-N Marvin 26.1 7 2026-09-22 +25-DDOL SMILE O[C@H]1C=C(Cl)[C@@H](O)C=C1Cl C6H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +25-DDOL InChI InChI=1S/C6H6Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,5-6,9-10H/t5-,6-/m0/s1 C6H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +25-DDOL InChIKey CPXFTNFOQXXRBF-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +25-DIAMINOPENTANOATE SMILE [NH3+]CCCC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +25-DIAMINOPENTANOATE InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +25-DIAMINOPENTANOATE InChIKey AHLPHDHHMVZTML-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +25-DICHLORO-CISCIS-MUCONATE SMILE [O-]C(=O)C(\Cl)=C/C=C(/Cl)C([O-])=O C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-22 +25-DICHLORO-CISCIS-MUCONATE InChI InChI=1S/C6H4Cl2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2Cl2O4 -2 Marvin 26.1 7 2026-09-22 +25-DICHLORO-CISCIS-MUCONATE InChIKey HECLTTZJJYETPR-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-22 +25-DICHLOROHYDROQUINONE SMILE Oc1cc(Cl)c(O)cc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +25-DICHLOROHYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +25-DICHLOROHYDROQUINONE InChIKey AYNPIRVEWMUJDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +25-DICHLOROPHENOL SMILE Oc1cc(Cl)ccc1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +25-DICHLOROPHENOL InChI InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +25-DICHLOROPHENOL InChIKey RANCECPPZPIPNO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +25-DIDEHYDRO-D-GLUCONATE SMILE OCC(=O)[C@@H](O)[C@H](O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +25-DIDEHYDRO-D-GLUCONATE InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-4,7,9-10H,1H2,(H,12,13)/p-1/t3-,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +25-DIDEHYDRO-D-GLUCONATE InChIKey RXMWXENJQAINCC-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +256-TRIHYDROXY-56-DIHYDROQUINOLINE SMILE OC1C=Cc2nc(O)ccc2C1O C9H9NO3 0 Marvin 26.1 7 2026-09-22 +256-TRIHYDROXY-56-DIHYDROQUINOLINE InChI InChI=1S/C9H9NO3/c11-7-3-2-6-5(9(7)13)1-4-8(12)10-6/h1-4,7,9,11,13H,(H,10,12) C9H9NO3 0 Marvin 26.1 7 2026-09-22 +256-TRIHYDROXY-56-DIHYDROQUINOLINE InChIKey HPQLNKXDNOVXAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChI InChI=1S/C33H54O8/c1-17-7-12-33(38-16-17)18(2)26-24(41-33)14-23-21-6-5-19-13-20(8-10-31(19,3)22(21)9-11-32(23,26)4)39-30-29(37)28(36)27(35)25(15-34)40-30/h17-30,34-37H,5-16H2,1-4H3/t17-,18-,19+,20-,21+,22-,23-,24-,25+,26-,27+,28-,29+,30+,31-,32-,33+/m0/s1 C33H54O8 0 Marvin 26.1 7 2026-09-22 +25S-5-BETA-SPIROSTAN-3-BETA-OL-3-O-BET InChIKey ZNEIIZNXGCIAAL-TXUJEBAWSA-N Marvin 26.1 7 2026-09-22 +25S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +25S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +25S-rRNA-N1-methyladenine-2142 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +25S-rRNA-N1-methyladenine-645 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +25S-rRNA-N3-methyl-uracil-2634 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +25S-rRNA-N3-methyl-uracil-2843 SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +25S-rRNA-adenine-2142 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +25S-rRNA-adenine-645 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +25S-rRNA-uracil-2634 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +25S-rRNA-uracil-2843 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +25S-rRNA-uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +26-DICHLORO-P-HYDROQUINONE SMILE Oc1cc(Cl)c(O)c(Cl)c1 C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +26-DICHLORO-P-HYDROQUINONE InChI InChI=1S/C6H4Cl2O2/c7-4-1-3(9)2-5(8)6(4)10/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +26-DICHLORO-P-HYDROQUINONE InChIKey QQAHQUBHRBQWBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1cc(F)c(CC(=O)C([O-])=O)c(F)c1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-22 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6F2O4/c10-6-1-4(12)2-7(11)5(6)3-8(13)9(14)15/h1-2,12H,3H2,(H,14,15)/p-1 C9H5F2O4 -1 Marvin 26.1 7 2026-09-22 +26-DIFLUORO-4-HYDROXYPHENYLPYRUVATE InChIKey STRRCIVAFFJFDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +26-DIOXO-6-PHENYLHEXANOATE SMILE [O-]C(=O)C(=O)CCCC(=O)c1ccccc1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +26-DIOXO-6-PHENYLHEXANOATE InChI InChI=1S/C12H12O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-3,5-6H,4,7-8H2,(H,15,16)/p-1 C12H11O4 -1 Marvin 26.1 7 2026-09-22 +26-DIOXO-6-PHENYLHEXANOATE InChIKey WHAWELFEJQCZFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +27-Hydroxy-Steroids SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO)C(=O)O1 C26H40O3 0 Marvin 26.1 7 2026-09-22 +27-Hydroxy-Steroids InChI InChI=1S/C26H40O3/c1-15-13-25(29-26(28)24(15)14-27)16(2)18-9-10-23-20(18)11-12-21-19-6-4-3-5-17(19)7-8-22(21)23/h16-23,25,27H,3-14H2,1-2H3 C26H40O3 0 Marvin 26.1 7 2026-09-22 +27-Hydroxy-Steroids InChIKey XPGOCGHAUVDXHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +27-hydroxy-octacosanoyl-ACP SMILE CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H80N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +28-Homobrassinosteroid-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O6R4 0 Marvin 26.1 7 2026-09-22 +28-Homocastasterone-Sulfates SMILE CC[C@@H](C(C)C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C29H46O5R4 0 Marvin 26.1 7 2026-09-22 +28S-rRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2R -1 Marvin 26.1 7 2026-09-22 +28S-rRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2R -2 Marvin 26.1 7 2026-09-22 +28S-rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +28S-rRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3R2 -2 Marvin 26.1 7 2026-09-22 +28S-rRNA-adenine-4324 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +28S-rRNA-adenine-4328 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +28S-rRNA-containing-aPurinic-Sites SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2R2 -2 Marvin 26.1 7 2026-09-22 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE SMILE C[C@@]1(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChI InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/t4-,5+/m1/s1 C5H10O9P2 -2 Marvin 26.1 7 2026-09-22 +2C-METH-D-ERYTHRITOL-CYCLODIPHOSPHATE InChIKey SFRQRNJMIIUYDI-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +2CH2-3CH3-SUCC SMILE C[C@@H](C([O-])=O)C(=C)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +2CH2-3CH3-SUCC InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h4H,1H2,2H3,(H,7,8)(H,9,10)/p-2/t4-/m1/s1 C6H6O4 -2 Marvin 26.1 7 2026-09-22 +2CH2-3CH3-SUCC InChIKey IZFHMLDRUVYBGK-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +2Cys-Peroxiredoxins-With-HydroxyCys SMILE OSC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CS)C([*])=O C10H15N4O5R4S2 1 Marvin 26.1 7 2026-09-22 +2E-11Z-icosa-2-11-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2E-5Z-tetradeca-2-5-dienoyl-ACPs SMILE CCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2E-7Z-hexadeca-2-7-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2E-9Z-octadeca-2-9-dienoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +2E-Unsaturated-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +2E-Unsaturated-Fatty-Acyl-Adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)\C=C\[*])[C@@H](O)[C@H]1O C13H15N5O8PR 0 Marvin 26.1 7 2026-09-22 +2E-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C27H47N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +2E-unsaturated-long-chain-fatty-acid SMILE [O-]C(=O)\C=C\CCCCCCCCCC[*] C13H22O2R -1 Marvin 26.1 7 2026-09-22 +2F1INDANONE SMILE O=C[C-]1Cc2ccccc2C1=O C10H7O2 -1 Marvin 26.1 7 2026-09-22 +2F1INDANONE InChI InChI=1S/C10H7O2/c11-6-8-5-7-3-1-2-4-9(7)10(8)12/h1-4,6H,5H2/q-1 C10H7O2 -1 Marvin 26.1 7 2026-09-22 +2F1INDANONE InChIKey FUPBKAOJZPDZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2H6OH2-4DIENOATE SMILE CC(=O)\C=C/C=C(/O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +2H6OH2-4DIENOATE InChI InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)/p-1/b3-2-,6-4+ C7H7O4 -1 Marvin 26.1 7 2026-09-22 +2H6OH2-4DIENOATE InChIKey HVZGWILTESYJSP-MGLVMYNNSA-M Marvin 26.1 7 2026-09-22 +2INDANONE SMILE O=C1Cc2ccccc2C1 C9H8O 0 Marvin 26.1 7 2026-09-22 +2INDANONE InChI InChI=1S/C9H8O/c10-9-5-7-3-1-2-4-8(7)6-9/h1-4H,5-6H2 C9H8O 0 Marvin 26.1 7 2026-09-22 +2INDANONE InChIKey UMJJFEIKYGFCAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +2K-4CH3-PENTANOATE SMILE CC(C)CC(=O)C([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2K-4CH3-PENTANOATE InChI InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +2K-4CH3-PENTANOATE InChIKey BKAJNAXTPSGJCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +2K-ADIPATE SMILE [O-]C(=O)CCCC(=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +2K-ADIPATE InChI InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +2K-ADIPATE InChIKey FGSBNBBHOZHUBO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +2OXO1YLIDENE SMILE O\C(=C/C=C1\C(=O)Cc2ccccc12)C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +2OXO1YLIDENE InChI InChI=1S/C13H10O4/c14-11(13(16)17)6-5-10-9-4-2-1-3-8(9)7-12(10)15/h1-6,14H,7H2,(H,16,17)/p-1/b10-5-,11-6- C13H9O4 -1 Marvin 26.1 7 2026-09-22 +2OXO1YLIDENE InChIKey XWPYRLHJCKHRRG-IEESQIRDSA-M Marvin 26.1 7 2026-09-22 +2Prime-O-methyl-3Prime-Terminated-sRNAs SMILE CO[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C6H10O7PR2 -1 Marvin 26.1 7 2026-09-22 +2R-2-Hydroxyl-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +2R-3R-Dihydroflavonols SMILE O[C@@H]1[C@H](Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +2R-3R-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8R8 0 Marvin 26.1 7 2026-09-22 +2R-3S-Flavan-3-O-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([C@H]3Oc4c([*])c([*])c([*])c([*])c4C[C@@H]3O)c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H16O8R8 0 Marvin 26.1 7 2026-09-22 +2R-HYDROPEROXY-FATTY-ACIDS SMILE OO[C@H]([*])C([O-])=O C2H2O4R -1 Marvin 26.1 7 2026-09-22 +2R-HYDROXY-FATTY-ACIDS SMILE O[C@H](CC[*])C([O-])=O C4H6O3R -1 Marvin 26.1 7 2026-09-22 +2R-Hydroxy-Fatty-Acids SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +2R-hydroxy-carboxylates SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +2S-3R-Flavan-3-ols SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2R9 0 Marvin 26.1 7 2026-09-22 +2S-3S-Flavan-3-ols SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2R9 0 Marvin 26.1 7 2026-09-22 +2S-Flavanones SMILE [*]c1c([*])c([*])c([C@@H]2CC(=O)c3c([*])c([*])c([*])c([*])c3O2)c([*])c1[*] C15H3O2R9 0 Marvin 26.1 7 2026-09-22 +2Z-Unsaturated-Long-Chain-Fatty-Acyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/CCCCCCCCCC[*] C27H47N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +2prime-hydroxyisoflavanones SMILE Oc1c([*])c([*])c([*])c([*])c1[C@@H]1C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +2primeO-MethylU-Containing-23SrRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +2primeO-Methylcytosine-Containing-rRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +3-2-CARBOXYPHENYLCATECHOL SMILE Oc1cccc(c1O)-c1ccccc1C([O-])=O C13H9O4 -1 Marvin 26.1 7 2026-09-22 +3-2-CARBOXYPHENYLCATECHOL InChI InChI=1S/C13H10O4/c14-11-7-3-6-9(12(11)15)8-4-1-2-5-10(8)13(16)17/h1-7,14-15H,(H,16,17)/p-1 C13H9O4 -1 Marvin 26.1 7 2026-09-22 +3-2-CARBOXYPHENYLCATECHOL InChIKey ZEPICJFODWLEJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-2-METHYLTHIOETHYLMALIC-ACID SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +3-2-METHYLTHIOETHYLMALIC-ACID InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +3-2-METHYLTHIOETHYLMALIC-ACID InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-3-HAAs SMILE O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O C8H11O5R2 -1 Marvin 26.1 7 2026-09-22 +3-34-DIHYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)c(O)c1)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-22 +3-34-DIHYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/p-1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +3-34-DIHYDROXYPHENYLLACTATE InChIKey PAFLSMZLRSPALU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-4-DIHYDROXYBENZOATE SMILE Oc1ccc(cc1O)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-22 +3-4-DIHYDROXYBENZOATE InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-22 +3-4-DIHYDROXYBENZOATE InChIKey YQUVCSBJEUQKSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-4DH3-4DH9FLUORENONE SMILE OC1C=CC2=C(C1O)c1ccccc1C2=O C13H10O3 0 Marvin 26.1 7 2026-09-22 +3-4DH3-4DH9FLUORENONE InChI InChI=1S/C13H10O3/c14-10-6-5-9-11(13(10)16)7-3-1-2-4-8(7)12(9)15/h1-6,10,13-14,16H C13H10O3 0 Marvin 26.1 7 2026-09-22 +3-4DH3-4DH9FLUORENONE InChIKey NAUFEDHPWOGKDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-4DH3-4DHFLUORENE SMILE O[C@H]1C=CC2=C([C@H]1O)c1ccccc1C2 C13H12O2 0 Marvin 26.1 7 2026-09-22 +3-4DH3-4DHFLUORENE InChI InChI=1S/C13H12O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,11,13-15H,7H2/t11-,13-/m0/s1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +3-4DH3-4DHFLUORENE InChIKey BEUONYFZDLXHIB-AAEUAGOBSA-N Marvin 26.1 7 2026-09-22 +3-4DHFLUORENE SMILE Oc1ccc2Cc3ccccc3-c2c1O C13H10O2 0 Marvin 26.1 7 2026-09-22 +3-4DHFLUORENE InChI InChI=1S/C13H10O2/c14-11-6-5-9-7-8-3-1-2-4-10(8)12(9)13(11)15/h1-6,14-15H,7H2 C13H10O2 0 Marvin 26.1 7 2026-09-22 +3-4DHFLUORENE InChIKey OOGFPMKHMOAMMY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-5-9-Trihydroxy-4-methylundecanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +3-5-ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +3-5-ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +3-5-ADP InChIKey WHTCPDAXWFLDIH-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +3-5-Dihydroxy-Flavanones SMILE Oc1c([*])c(O)c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H4O4R8 0 Marvin 26.1 7 2026-09-22 +3-7-9-13-Tetrahydroxy-8-methylpentadec-4-enoyl-SpnD SMILE CCC(O)CCCC(O)[C@H](C)C(O)C\C=C\C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +3-7-DIMETHYLXANTHINE SMILE CN1c2ncn(C)c2C([O-])=NC1=O C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +3-7-DIMETHYLXANTHINE InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/p-1 C7H7N4O2 -1 Marvin 26.1 7 2026-09-22 +3-7-DIMETHYLXANTHINE InChIKey YAPQBXQYLJRXSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-7-DiOH-2-5-8-8-TetraMe-nonanoyl-AprG SMILE C[C@@H](C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C27H50N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-7-Dihydroxy-2-methylnonanoyl-SpnC SMILE CCC(O)CCCC(O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-ACYLOXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE [*]CCC[C@H](CC([*])=O)OC(=O)CCC[*] C10H15O3R3 0 Marvin 26.1 7 2026-09-22 +3-ADP-2-PHOSPHOGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(OP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +3-ADP-2-PHOSPHOGLYCERATE InChI InChI=1S/C13H20N5O16P3/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(20)8(19)5(32-12)1-30-36(26,27)34-37(28,29)31-2-6(13(21)22)33-35(23,24)25/h3-6,8-9,12,19-20H,1-2H2,(H,21,22)(H,26,27)(H,28,29)(H2,14,15,16)(H2,23,24,25)/p-4/t5-,6?,8-,9-,12-/m1/s1 C13H16N5O16P3 -4 Marvin 26.1 7 2026-09-22 +3-ADP-2-PHOSPHOGLYCERATE InChIKey FNEVPPRBJBZTAF-MDSCUQPFSA-J Marvin 26.1 7 2026-09-22 +3-ADPGLYCERATE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC(O)C([O-])=O)[C@@H](O)[C@H]1O C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-22 +3-ADPGLYCERATE InChI InChI=1S/C13H19N5O13P2/c14-10-7-11(16-3-15-10)18(4-17-7)12-9(21)8(20)6(30-12)2-29-33(26,27)31-32(24,25)28-1-5(19)13(22)23/h3-6,8-9,12,19-21H,1-2H2,(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O13P2 -2 Marvin 26.1 7 2026-09-22 +3-ADPGLYCERATE InChIKey APVQTUURIRQYIT-NRJACJQQSA-L Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXY-5-BETA-ANDROSTAN-17-ONE InChIKey QGXBDMJGAMFCBF-BNSUEQOYSA-N Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXYGLYCYRRHETINATE SMILE CC1(C)[C@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXYGLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,22-,23?,26-,27+,28+,29-,30-/m1/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-22 +3-ALPHA-HYDROXYGLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-IXFRKVTASA-M Marvin 26.1 7 2026-09-22 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C=O C27H46O4 0 Marvin 26.1 7 2026-09-22 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChI InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16-,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-22 +3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX InChIKey USFJGINJGUIFSY-IUFSEJPUSA-N Marvin 26.1 7 2026-09-22 +3-AMINO-12-PROPANEDIOL SMILE [NH3+]CC(O)CO C3H10NO2 1 Marvin 26.1 7 2026-09-22 +3-AMINO-12-PROPANEDIOL InChI InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2/p+1 C3H10NO2 1 Marvin 26.1 7 2026-09-22 +3-AMINO-12-PROPANEDIOL InChIKey KQIGMPWTAHJUMN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +3-AMINO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +3-AMINO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +3-AMINO-6-ACETAMIDOHEXANOATE InChIKey MBZWIPOSTWTKSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-AMINO-ISOBUTYRATE SMILE CC(C[NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +3-AMINO-ISOBUTYRATE InChI InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +3-AMINO-ISOBUTYRATE InChIKey QCHPKSFMDHPSNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-AMINOPROPYL-METHYL-PHOSPHINATE SMILE CP([O-])(=O)CCC[NH3+] C4H12NO2P 0 Marvin 26.1 7 2026-09-22 +3-AMINOPROPYL-METHYL-PHOSPHINATE InChI InChI=1S/C4H12NO2P/c1-8(6,7)4-2-3-5/h2-5H2,1H3,(H,6,7) C4H12NO2P 0 Marvin 26.1 7 2026-09-22 +3-AMINOPROPYL-METHYL-PHOSPHINATE InChIKey NHVRIDDXGZPJTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-Ac-3-5-DiOH-6-6-DiMe-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O13PR2S -1 Marvin 26.1 7 2026-09-22 +3-Ac-5-OH-6-6-DiMe-Hept-2-enoyl-AprC SMILE CC(C)(C)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +3-Ac-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H59N3O18PR2S -1 Marvin 26.1 7 2026-09-22 +3-Ac-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N3O19PR2S -1 Marvin 26.1 7 2026-09-22 +3-Ac-Tetrahydroxynonanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N3O15PR2S -1 Marvin 26.1 7 2026-09-22 +3-Ac-Tri-OH-Nonenoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H41N3O14PR2S -1 Marvin 26.1 7 2026-09-22 +3-Acyl-pyruvates SMILE [O-]C(=O)C(=O)CC([*])=O C4H2O4R -1 Marvin 26.1 7 2026-09-22 +3-Alpha-L-Fucosyl-NAc-Glycoprotein SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C17H28N2O11R3 1 Marvin 26.1 7 2026-09-22 +3-Aminosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(N)c1O C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Aryl-Acrylates SMILE [O-]C(=O)C\C=C\[*] C4H4O2R -1 Marvin 26.1 7 2026-09-22 +3-Aryl-Acryloyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +3-B-D-GALACTOSYL-SN-GLYCEROL SMILE OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O8 0 Marvin 26.1 7 2026-09-22 +3-B-D-GALACTOSYL-SN-GLYCEROL InChI InChI=1S/C9H18O8/c10-1-4(12)3-16-9-8(15)7(14)6(13)5(2-11)17-9/h4-15H,1-3H2/t4-,5-,6+,7+,8-,9-/m1/s1 C9H18O8 0 Marvin 26.1 7 2026-09-22 +3-B-D-GALACTOSYL-SN-GLYCEROL InChIKey NHJUPBDCSOGIKX-NTXXKDEISA-N Marvin 26.1 7 2026-09-22 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(CCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C17H22NO11S2 -1 Marvin 26.1 7 2026-09-22 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C17H23NO11S2/c19-9-11-13(20)14(21)15(22)17(28-11)30-12(18-29-31(24,25)26)7-4-8-27-16(23)10-5-2-1-3-6-10/h1-3,5-6,11,13-15,17,19-22H,4,7-9H2,(H,24,25,26)/p-1/b18-12-/t11-,13-,14+,15-,17+/m1/s1 C17H22NO11S2 -1 Marvin 26.1 7 2026-09-22 +3-BENZOYLOXYPROPYL-GLUCOSINOLATE InChIKey CGAALQATDWOQFD-LQCFSIINSA-M Marvin 26.1 7 2026-09-22 +3-BETA-D-GLUCOSYLGLUCOSE SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +3-BETA-D-GLUCOSYLGLUCOSE InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9-,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +3-BETA-D-GLUCOSYLGLUCOSE InChIKey QIGJYVCQYDKYDW-NSYYTRPSSA-N Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXY-5-ALPHA-PREGNANE-20-ONE InChIKey AURFZBICLPNKBZ-FZCSVUEKSA-N Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXYANDROST-5-EN-17-ONE SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H28O2 0 Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXYANDROST-5-EN-17-ONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +3-BETA-HYDROXYANDROST-5-EN-17-ONE InChIKey FMGSKLZLMKYGDP-USOAJAOKSA-N Marvin 26.1 7 2026-09-22 +3-BROMOPYRUVATE SMILE [O-]C(=O)C(=O)CBr C3H2BrO3 -1 Marvin 26.1 7 2026-09-22 +3-BROMOPYRUVATE InChI InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1 C3H2BrO3 -1 Marvin 26.1 7 2026-09-22 +3-BROMOPYRUVATE InChIKey PRRZDZJYSJLDBS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-Beta-Hydroxysterol-Esters SMILE CC12CCC3C(CCC4C[C@H](CCC34C)OC([*])=O)C1CCC2[*] C20H30O2R2 0 Marvin 26.1 7 2026-09-22 +3-Beta-Hydroxysterols SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +3-C-gluc-tautomer-2-hydroxyflavanones SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c1O C21H16O10R6 0 Marvin 26.1 7 2026-09-22 +3-CARBAMOYLOXYMETHYLCEPHEM SMILE NC(=O)OCC1=C(N2C(SC1)[C@]([*])(NC([*])=O)C2=O)C([O-])=O C10H8N3O6R2S -1 Marvin 26.1 7 2026-09-22 +3-CARBOXY-3-HYDROXY-ISOCAPROATE SMILE CC(C)C(O)(CC([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +3-CARBOXY-3-HYDROXY-ISOCAPROATE InChI InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/p-2/t7-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 +3-CARBOXY-3-HYDROXY-ISOCAPROATE InChIKey BITYXLXUCSKTJS-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE SMILE COC1=C(C([O-])=O)C(=O)N(C)C=C1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChI InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +3-CARBOXY-4-METHOXY-N-METHYL-2-PYRIDONE InChIKey RYHGOZKWYMCMKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-CHLORO-D-ALANINE SMILE [NH3+][C@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +3-CHLORO-D-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +3-CHLORO-D-ALANINE InChIKey ASBJGPTTYPEMLP-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +3-CHLORO-DL-ALANINE SMILE [NH3+]C(CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +3-CHLORO-DL-ALANINE InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7) C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +3-CHLORO-DL-ALANINE InChIKey ASBJGPTTYPEMLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-CYANOPYRIDINE SMILE N#Cc1cccnc1 C6H4N2 0 Marvin 26.1 7 2026-09-22 +3-CYANOPYRIDINE InChI InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H C6H4N2 0 Marvin 26.1 7 2026-09-22 +3-CYANOPYRIDINE InChIKey GZPHSAQLYPIAIN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-DE-H-CARNITINE SMILE C[N+](C)(C)CC(=O)CC([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +3-DE-H-CARNITINE InChI InChI=1S/C7H13NO3/c1-8(2,3)5-6(9)4-7(10)11/h4-5H2,1-3H3 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +3-DE-H-CARNITINE InChIKey YNOWULSFLVIUDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-DEAZAADENINE SMILE [NH2+]=C1NC=Cc2nc[nH]c12 C6H7N4 1 Marvin 26.1 7 2026-09-22 +3-DEAZAADENINE InChI InChI=1S/C6H6N4/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H2,7,8)(H,9,10)/p+1 C6H7N4 1 Marvin 26.1 7 2026-09-22 +3-DEAZAADENINE InChIKey UHUHBFMZVCOEOV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +3-DEHYDRO-ALPHA-GLUCOSE SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-DEHYDRO-ALPHA-GLUCOSE InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-DEHYDRO-ALPHA-GLUCOSE InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-22 +3-DEHYDRO-SHIKIMATE SMILE O[C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-22 +3-DEHYDRO-SHIKIMATE InChI InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/p-1/t5-,6-/m1/s1 C7H7O5 -1 Marvin 26.1 7 2026-09-22 +3-DEHYDRO-SHIKIMATE InChIKey SLWWJZMPHJJOPH-PHDIDXHHSA-M Marvin 26.1 7 2026-09-22 +3-DEMETHYLSTAUROSPORINE SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)n1c3ccccc3c3c4CN=C(O)c4c4c5ccccc5n2c4c13 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +3-DEMETHYLSTAUROSPORINE InChI InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/p+1/t16-,19-,25-,27+/m1/s1 C27H25N4O3 1 Marvin 26.1 7 2026-09-22 +3-DEMETHYLSTAUROSPORINE InChIKey YFYYWLWHOINTHH-FCHZLITKSA-O Marvin 26.1 7 2026-09-22 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)CC(=O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-22 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChI InChI=1S/C7H13O10P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,8,10-11H,1-2H2,(H,12,13)(H2,14,15,16)/p-3/t3-,5-,6+/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-22 +3-DEOXY-D-ARABINO-HEPTULOSONATE-7-P InChIKey PJWIPEXIFFQAQZ-PUFIMZNGSA-K Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Galactopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Galactopyranose InChIKey APIQNBNBIICCON-CHTHJEHHSA-N Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Galactosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Glucopyranose SMILE OC[C@H]1OC(O)[C@H](O)C(=O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Glucopyranose InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3-,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Glucopyranose InChIKey APIQNBNBIICCON-KCLVSGOISA-N Marvin 26.1 7 2026-09-22 +3-Dehydro-D-Glucosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@@H]1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +3-Dehydro-D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)C(=O)[C@H]1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +3-Dehydropyranoses SMILE OCC1OC(O)C(O)C(=O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydropyranoses InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-22 +3-Dehydropyranoses InChIKey APIQNBNBIICCON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-Dehydropyranosides SMILE OCC1OC(O[*])C(O)C(=O)C1O C6H9O6R 0 Marvin 26.1 7 2026-09-22 +3-Deoxyoctulosonyl-Lipopolysaccharides SMILE OCC(O)C(O)C(O)C(O)CC(=O)C(=O)O[*] C8H13O8R 0 Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-3P SMILE OC1C(CC(=CC1OP(O)(O)O)C([O-])=O)OC(=C)C([O-])=O C10H13O10P -2 Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-3P InChI InChI=1S/C10H15O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11,16-18,21H,1-2H2,(H,12,13)(H,14,15)/p-2 C10H13O10P -2 Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-3P InChIKey QHXVVXFKMCBBML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-5P SMILE O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O C10H9O10P -4 Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-5P InChI InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t6-,7-,8+/m1/s1 C10H9O10P -4 Marvin 26.1 7 2026-09-22 +3-ENOLPYRUVYL-SHIKIMATE-5P InChIKey QUTYKIXIUDQOLK-PRJMDXOYSA-J Marvin 26.1 7 2026-09-22 +3-ETHYLCATECHOL SMILE CCc1cccc(O)c1O C8H10O2 0 Marvin 26.1 7 2026-09-22 +3-ETHYLCATECHOL InChI InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +3-ETHYLCATECHOL InChIKey UUCQGNWZASKXNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-Formamidosalicyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(NC=O)c1O C22H31N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-Glc-Phosphatidylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H22O15PR2 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXY-5-METHOXYBENZOATE InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C37H53O3 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C37H54O3/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H53O3 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-4-HYDROXYBENZOATE InChIKey LKMQQQABIGIHGL-LAAQXVIISA-M Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-22 +3-HEXAPRENYL-45-DIHYDROXYBENZOATE InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE SMILE [O-]C(=O)C(=O)CP([O-])=O C3H3O5P -2 Marvin 26.1 7 2026-09-22 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChI InChI=1S/C3H5O5P/c4-2(3(5)6)1-9(7)8/h9H,1H2,(H,5,6)(H,7,8)/p-2 C3H3O5P -2 Marvin 26.1 7 2026-09-22 +3-HYDROHYDROXYPHOSPHORYLPYRUVATE InChIKey VHAFWRWGHGSZDL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-HYDROXY-1H-QUINOLIN-4-ONE SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-1H-QUINOLIN-4-ONE InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-1H-QUINOLIN-4-ONE InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE SMILE CC1=C(O)C(=O)c2ccccc2[NH2+]1 C10H10NO2 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChI InChI=1S/C10H9NO2/c1-6-9(12)10(13)7-4-2-3-5-8(7)11-6/h2-5,12H,1H3,(H,11,13)/p+1 C10H10NO2 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-1H-QUINOLIN-4-ONE InChIKey FSCXZVPPDJYLDD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O C31H48O3 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChI InChI=1S/C31H48O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31(34)26(6)29(32)27-18-7-8-19-28(27)30(31)33/h7-8,18-20,22-24,26,34H,9-17,21H2,1-6H3/b25-20+/t23-,24-,26?,31?/m1/s1 C31H48O3 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-METHYL-3-PHYTYL-23-DIHYDRONA InChIKey OOJSROHRRKVBFW-MNBFGQJISA-N Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP SMILE OC1(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c2ccccc12 C14H11N2O7 -3 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChI InChI=1S/C14H14N2O7/c17-10(15-9(12(20)21)5-11(18)19)6-14(23)7-3-1-2-4-8(7)16-13(14)22/h1-4,9,23H,5-6H2,(H,15,17)(H,16,22)(H,18,19)(H,20,21)/p-3/t9-,14?/m0/s1 C14H11N2O7 -3 Marvin 26.1 7 2026-09-22 +3-HYDROXY-2-OXINDOLE-3-ACETYL-ASP InChIKey QMZGZQXNSUNJEY-CUVJYRNJSA-K Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA SMILE CC(C)=CCCC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChI InChI=1S/C32H52N7O20P3S/c1-18(2)6-5-8-32(47,12-21(41)42)13-22(43)63-11-10-34-20(40)7-9-35-29(46)26(45)31(3,4)15-56-62(53,54)59-61(51,52)55-14-19-25(58-60(48,49)50)24(44)30(57-19)39-17-38-23-27(33)36-16-37-28(23)39/h6,16-17,19,24-26,30,44-45,47H,5,7-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t19-,24-,25-,26+,30-,32?/m1/s1 C32H46N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-4-METHYLPENT-3-EN-1-YLG-COA InChIKey ATTJZXQHBIJXLV-AWVQIHIZSA-H Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-METHYL-GLUTARYL-COA SMILE CC(O)(CC([O-])=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-METHYL-GLUTARYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-26(2,21(40)24(41)30-5-4-15(35)29-6-7-58-17(38)9-27(3,42)8-16(36)37)11-51-57(48,49)54-56(46,47)50-10-14-20(53-55(43,44)45)19(39)25(52-14)34-13-33-18-22(28)31-12-32-23(18)34/h12-14,19-21,25,39-40,42H,4-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,19-,20-,21+,25-,27+/m1/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXY-3-METHYL-GLUTARYL-COA InChIKey CABVTRNMFUVUDM-VRHQGPGLSA-H Marvin 26.1 7 2026-09-22 +3-HYDROXY-4H-PYRID-4-ONE SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-4H-PYRID-4-ONE InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-4H-PYRID-4-ONE InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-HYDROXY-5917-TRIOXO-45910-DISECOA SMILE C\C(=C/C=C(\O)C([O-])=O)C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-5917-TRIOXO-45910-DISECOA InChI InChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/p-1/b11-3+,16-6-/t12-,13-,19-/m0/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-5917-TRIOXO-45910-DISECOA InChIKey HRJXKKSJPNWKCP-UNXDAHLPSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-ANTHRANILATE SMILE Nc1c(O)cccc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ANTHRANILATE InChI InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ANTHRANILATE InChIKey WJXSWCUQABXPFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-CISCIS-MUCONATE SMILE O\C(\C=C/C([O-])=O)=C\C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +3-HYDROXY-CISCIS-MUCONATE InChI InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b2-1-,4-3+ C6H4O5 -2 Marvin 26.1 7 2026-09-22 +3-HYDROXY-CISCIS-MUCONATE InChIKey DLKZGMNZEDNHKO-BXTBVDPRSA-L Marvin 26.1 7 2026-09-22 +3-HYDROXY-DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ETCETERA-CARBOXYLATE SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ETCETERA-CARBOXYLATE InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ETCETERA-CARBOXYLATE InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRATE SMILE CC(CO)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRATE InChI InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRATE InChIKey DBXBTMSZEOQQDU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRYL-COA SMILE CC(CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOBUTYRYL-COA InChIKey WWEOGFZEFHPUAM-MIZDRFBCSA-I Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOVALERYL-COA SMILE CC(C)(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOVALERYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-25(2,20(37)23(38)29-6-5-15(34)28-7-8-55-16(35)9-26(3,4)39)11-48-54(45,46)51-53(43,44)47-10-14-19(50-52(40,41)42)18(36)24(49-14)33-13-32-17-21(27)30-12-31-22(17)33/h12-14,18-20,24,36-37,39H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-ISOVALERYL-COA InChIKey PEVZKILCBDEOBT-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-KYNURENINE SMILE Nc1c(O)cccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-KYNURENINE InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-KYNURENINE InChIKey VCKPUUFAIGNJHC-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-PROLINE SMILE O[C@@H]1CC[NH2+][C@@H]1C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +3-HYDROXY-L-PROLINE InChIKey BJBUEDPLEOHJGE-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +3-HYDROXY-N-METHYL-S-COCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)c(O)c3)c2cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-N-METHYL-S-COCLAURINE InChI InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-N-METHYL-S-COCLAURINE InChIKey DAUPWJBRVZCBQB-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE SMILE C[N+](C)(C)CCCC(O)[C@H]([NH3+])C([O-])=O C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChI InChI=1S/C9H20N2O3/c1-11(2,3)6-4-5-7(12)8(10)9(13)14/h7-8,12H,4-6,10H2,1-3H3/p+1/t7?,8-/m0/s1 C9H21N2O3 1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-N6N6N6-TRIMETHYL-L-LYSINE InChIKey ZRJHLGYVUCPZNH-MQWKRIRWSA-O Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONATE SMILE OCCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONATE InChI InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONATE InChIKey ALRHLSYJTWAHJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCO C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXY-PROPIONYL-COA InChIKey BERBFZCUSMQABM-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +3-HYDROXYACYL-GROUP-OF-BACTERIAL-TOXIN SMILE O[C@H](CCC[*])CC([*])=O C6H10O2R2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXYADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCC([O-])=O C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXYADIPYL-COA InChI InChI=1S/C27H44N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,35,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t14-,15+,20+,21+,22-,26+/m0/s1 C27H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXYADIPYL-COA InChIKey OTEACGAEDCIMBS-NOTSHUFBSA-H Marvin 26.1 7 2026-09-22 +3-HYDROXYAMINOPHENOL SMILE ONc1cccc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXYAMINOPHENOL InChI InChI=1S/C6H7NO2/c8-6-3-1-2-5(4-6)7-9/h1-4,7-9H C6H7NO2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXYAMINOPHENOL InChIKey NAKOPKHXTPVJIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-HYDROXYBENZOATE SMILE Oc1cccc(c1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYBENZOATE InChI InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYBENZOATE InChIKey IJFXRHURBJZNAO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXYCYCLOHEXANONE SMILE OC1CCCC(=O)C1 C6H10O2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXYCYCLOHEXANONE InChI InChI=1S/C6H10O2/c7-5-2-1-3-6(8)4-5/h5,7H,1-4H2 C6H10O2 0 Marvin 26.1 7 2026-09-22 +3-HYDROXYCYCLOHEXANONE InChIKey TWEVQGUWCLBRMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYL-PROPIONATE SMILE Oc1cccc(CCC([O-])=O)c1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYL-PROPIONATE InChI InChI=1S/C9H10O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6,10H,4-5H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYL-PROPIONATE InChIKey QVWAEZJXDYOKEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETATE SMILE Oc1cccc(CC([O-])=O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETATE InChIKey FVMDYYGIDFPZAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc(O)c1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-7-6-19(38)31-8-9-58-20(39)11-16-4-3-5-17(37)10-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-5,10,14-15,18,22-24,28,37,40-41H,6-9,11-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-HYDROXYPHENYLACETYL-COA InChIKey WOPRCGRQVLJGCX-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +3-HYDROXYPIMELYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)CCCC([O-])=O C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXYPIMELYL-COA InChI InChI=1S/C28H46N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-16,21-23,27,36,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t15?,16-,21-,22-,23+,27-/m1/s1 C28H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-HYDROXYPIMELYL-COA InChIKey VGEBXBQECGWCRH-JXUSAFQPSA-H Marvin 26.1 7 2026-09-22 +3-HYDROXYPROPYL-GLUCOSINOLATE SMILE OCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPROPYL-GLUCOSINOLATE InChI InChI=1S/C10H19NO10S2/c12-3-1-2-6(11-21-23(17,18)19)22-10-9(16)8(15)7(14)5(4-13)20-10/h5,7-10,12-16H,1-4H2,(H,17,18,19)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1 C10H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +3-HYDROXYPROPYL-GLUCOSINOLATE InChIKey WIGYSAIZPJAWDF-GLVDENFASA-M Marvin 26.1 7 2026-09-22 +3-HYDROXYQUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@]4(O)C=C)c2c1 C20H25N2O3 1 Marvin 26.1 7 2026-09-22 +3-HYDROXYQUININE InChI InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/p+1/t13-,18-,19+,20+/m0/s1 C20H25N2O3 1 Marvin 26.1 7 2026-09-22 +3-HYDROXYQUININE InChIKey BSRUJCFCZKMFMB-YGHPHNMRSA-O Marvin 26.1 7 2026-09-22 +3-Hydroxy-10-Methyldodecanoyl-ACPs SMILE CC[C@H](C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-10-Methylundecanoyl-ACPs SMILE CC(C)CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-Methyldodecanoyl-ACPs SMILE CC(C)CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinal SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinal InChIKey QPRQNCDEPWLQRO-SKVGZCNQSA-N Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinol SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-11-cis-retinol InChIKey OBODKGDXEIUEIH-SKVGZCNQSA-N Marvin 26.1 7 2026-09-22 +3-Hydroxy-12-Methyltetradecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-12-Methyltridecanoyl-ACPs SMILE CC(C)CCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-13-Methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-14-Methylhexadecanoyl-ACPs SMILE CC[C@H](C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-14-Methylpentadecanoyl-ACPs SMILE CC(C)CCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-15-Methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-4-4-Dimethyl-Butanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-6-Methylheptanoyl-ACPs SMILE CC(C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-6-Methyloctanoyl-ACPs SMILE CC[C@H](C)CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-7-Methyloctanoyl-ACPs SMILE CC(C)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-8-Methylnonanoyl-ACPs SMILE CC(C)CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-9-Methyldecanoyl-ACPs SMILE CC(C)CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-Flavanones SMILE Oc1c([*])c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-L-aspartate SMILE [NH3+][C@@H](C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +3-Hydroxy-L-aspartate InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2?/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +3-Hydroxy-L-aspartate InChIKey YYLQUHNPNCGKJQ-PIKHSQJKSA-M Marvin 26.1 7 2026-09-22 +3-Hydroxy-Terminated-DNAs SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +3-Hydroxy-octanoyl-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxy-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxybutanoyl-CoAs SMILE CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-Hydroxybutanoyl-CoAs InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13?,14-,18-,19-,20?,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-Hydroxybutanoyl-CoAs InChIKey QHHKKMYHDBRONY-LRJFFYKASA-I Marvin 26.1 7 2026-09-22 +3-Hydroxyglutaryl-ACP-methyl-ester SMILE COC(=O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +3-Hydroxypropanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCO C17H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-INDOLEGLYOXAL SMILE O=CC(=O)c1c[nH]c2ccccc12 C10H7NO2 0 Marvin 26.1 7 2026-09-22 +3-INDOLEGLYOXAL InChI InChI=1S/C10H7NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,11H C10H7NO2 0 Marvin 26.1 7 2026-09-22 +3-INDOLEGLYOXAL InChIKey KPDBTUMJILFRNQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-INDOLYLGLYCOLALDEHYDE SMILE O[C@@H](C=O)c1c[nH]c2ccccc12 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +3-INDOLYLGLYCOLALDEHYDE InChI InChI=1S/C10H9NO2/c12-6-10(13)8-5-11-9-4-2-1-3-7(8)9/h1-6,10-11,13H/t10-/m0/s1 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +3-INDOLYLGLYCOLALDEHYDE InChIKey XKZDNWMDLGQXML-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +3-Isopropenyl-4H-hexano-lactones SMILE CC(=C)C1CCC(C)(O)OC(=O)C1 C10H16O3 0 Marvin 26.1 7 2026-09-22 +3-Isopropenyl-4H-hexano-lactones InChI InChI=1S/C10H16O3/c1-7(2)8-4-5-10(3,12)13-9(11)6-8/h8,12H,1,4-6H2,2-3H3 C10H16O3 0 Marvin 26.1 7 2026-09-22 +3-Isopropenyl-4H-hexano-lactones InChIKey ZZVPZXLETLTSEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-Isopropenyl-6-oxoheptanoates SMILE CC(=C)C(CCC(C)=O)CC([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-22 +3-Isopropenyl-6-oxoheptanoates InChI InChI=1S/C10H16O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h9H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +3-Isopropenyl-6-oxoheptanoates InChIKey NJOIWWRMLFSDTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-K-THR SMILE CC(=O)C([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +3-K-THR InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-22 +3-K-THR InChIKey SAUCHDKDCUROAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-KETO-ADIPATE SMILE [O-]C(=O)CCC(=O)CC([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +3-KETO-ADIPATE InChI InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2 C6H6O5 -2 Marvin 26.1 7 2026-09-22 +3-KETO-ADIPATE InChIKey RTGHRDFWYQHVFW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-KETO-ADIPYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCC([O-])=O C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-KETO-ADIPYL-COA InChI InChI=1S/C27H42N7O20P3S/c1-27(2,22(41)25(42)30-6-5-16(36)29-7-8-58-18(39)9-14(35)3-4-17(37)38)11-51-57(48,49)54-56(46,47)50-10-15-21(53-55(43,44)45)20(40)26(52-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15,20-22,26,40-41H,3-11H2,1-2H3,(H,29,36)(H,30,42)(H,37,38)(H,46,47)(H,48,49)(H2,28,31,32)(H2,43,44,45)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-KETO-ADIPYL-COA InChIKey VKKKAAPGXHWXOO-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +3-KETO-L-GULONATE SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +3-KETO-L-GULONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)/p-1/t2-,3+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +3-KETO-L-GULONATE InChIKey WTAHRPBPWHCMHW-LWKDLAHASA-M Marvin 26.1 7 2026-09-22 +3-KETOACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C25H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +3-KETOBUTYRATE SMILE CC(=O)CC([O-])=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +3-KETOBUTYRATE InChI InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +3-KETOBUTYRATE InChIKey WDJHALXBUFZDSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-KETOLACTOSE SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-KETOLACTOSE InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5+,7-,8-,9-,10-,11?,12+/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-KETOLACTOSE InChIKey HKKHTABTHSUDBP-ILXILVFVSA-N Marvin 26.1 7 2026-09-22 +3-KETOTHREONATE SMILE OCC(=O)C(O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +3-KETOTHREONATE InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +3-KETOTHREONATE InChIKey SCSGVVIUUUPOOJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-Keto-leucrose SMILE OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Keto-leucrose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11-,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Keto-leucrose InChIKey NSMYGWXJKSFLGW-GUQQXNEOSA-N Marvin 26.1 7 2026-09-22 +3-Ketoglutaryl-ACP-methyl-ester SMILE COC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +3-Ketomaltose SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Ketomaltose InChI InChI=1S/C12H20O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-5,7-15,17-20H,1-2H2/t3-,4-,5-,7-,8-,9-,10-,11?,12-/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Ketomaltose InChIKey HKKHTABTHSUDBP-BTPWMNQDSA-N Marvin 26.1 7 2026-09-22 +3-Ketopalatinose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)C(=O)[C@@H]1O C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Ketopalatinose InChI InChI=1S/C12H20O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-7,9-11,13-16,18-20H,1-3H2/t4-,5-,6-,7-,9-,10+,11+,12?/m1/s1 C12H20O11 0 Marvin 26.1 7 2026-09-22 +3-Ketopalatinose InChIKey SODMWHMBALZNSK-WGCULBQYSA-N Marvin 26.1 7 2026-09-22 +3-Ketopimeloyl-ACP-methyl-esters SMILE COC(=O)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +3-MAc-Heptadec-2-dienoyl-BryB-PKS SMILE COC(=O)C\C(C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H62N3O18PR2S 0 Marvin 26.1 7 2026-09-22 +3-MAc-Tri-OH-Nonenoyl-BryA-PKS SMILE COC(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +3-MERCAPTO-2-MERCAPTOMETHYLPROPANOATE InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-MERCAPTO-PYRUVATE SMILE [O-]C(=O)C(=O)CS C3H3O3S -1 Marvin 26.1 7 2026-09-22 +3-MERCAPTO-PYRUVATE InChI InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)/p-1 C3H3O3S -1 Marvin 26.1 7 2026-09-22 +3-MERCAPTO-PYRUVATE InChIKey OJOLFAIGOXZBCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN SMILE CC(C)CC(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChI InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-22 +3-METHYL-1-246-TRIHYDROXYPHENYLBUTAN InChIKey VSDWHZGJGWMIRN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-METHYL-CROTONYL-COA SMILE CC(C)=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +3-METHYL-CROTONYL-COA InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +3-METHYL-CROTONYL-COA InChIKey BXIPALATIYNHJN-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +3-METHYLBENZOYL-COA SMILE Cc1cccc(c1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +3-METHYLBENZOYL-COA InChI InChI=1S/C29H42N7O17P3S/c1-16-5-4-6-17(11-16)28(41)57-10-9-31-19(37)7-8-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-6,11,14-15,18,21-23,27,38-39H,7-10,12-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +3-METHYLBENZOYL-COA InChIKey BNTJLEDGDXBMSM-SXQYHYLKSA-I Marvin 26.1 7 2026-09-22 +3-METHYLBENZYL-ALCOHOL SMILE Cc1cccc(CO)c1 C8H10O 0 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYL-ALCOHOL InChIKey JJCKHVUTVOPLBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINATE SMILE Cc1cccc(CC(CC([O-])=O)C([O-])=O)c1 C12H12O4 -2 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINATE InChI InChI=1S/C12H14O4/c1-8-3-2-4-9(5-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2 C12H12O4 -2 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINATE InChIKey OHQFGTDAUDLCBG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINYL-COA SMILE Cc1cccc(CC(CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINYL-COA InChI InChI=1S/C33H48N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11,16-17,20-21,25-27,31,44-45H,7-10,12-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/t20?,21-,25-,26-,27+,31-/m1/s1 C33H42N7O19P3S -6 Marvin 26.1 7 2026-09-22 +3-METHYLBENZYLSUCCINYL-COA InChIKey OQNWWRUKIDSNIG-ANHZDMDASA-H Marvin 26.1 7 2026-09-22 +3-METHYLENEOXINDOLE SMILE [O-]C1=[NH+]c2ccccc2C1=C C9H7NO 0 Marvin 26.1 7 2026-09-22 +3-METHYLENEOXINDOLE InChI InChI=1S/C9H7NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-5H,1H2,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +3-METHYLENEOXINDOLE InChIKey IGXUUWYVUGBMFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-METHYLOXINDOLE SMILE CC1C([O-])=[NH+]c2ccccc12 C9H9NO 0 Marvin 26.1 7 2026-09-22 +3-METHYLOXINDOLE InChI InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) C9H9NO 0 Marvin 26.1 7 2026-09-22 +3-METHYLOXINDOLE InChIKey BBZCPUCZKLTAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-METHYLPHENYLITACONYL-COA SMILE Cc1cccc(\C=C(/CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)c1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +3-METHYLPHENYLITACONYL-COA InChI InChI=1S/C33H46N7O19P3S/c1-18-5-4-6-19(11-18)12-20(13-23(42)43)32(47)63-10-9-35-22(41)7-8-36-30(46)27(45)33(2,3)15-56-62(53,54)59-61(51,52)55-14-21-26(58-60(48,49)50)25(44)31(57-21)40-17-39-24-28(34)37-16-38-29(24)40/h4-6,11-12,16-17,21,25-27,31,44-45H,7-10,13-15H2,1-3H3,(H,35,41)(H,36,46)(H,42,43)(H,51,52)(H,53,54)(H2,34,37,38)(H2,48,49,50)/p-6/b20-12+/t21-,25-,26-,27+,31-/m1/s1 C33H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +3-METHYLPHENYLITACONYL-COA InChIKey NUYXAUMLJJDWJX-GUJMCAJJSA-H Marvin 26.1 7 2026-09-22 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +3-METHYLSULFINYLPROPYL-GLUCOSINOLATE InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPANALDOXIME SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPANALDOXIME InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPANALDOXIME InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-DESULFO-GLUCOSINOLATE InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-GLUCOSINOLATE SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-GLUCOSINOLATE InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYL-GLUCOSINOLATE InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID SMILE CSCCCC([S-])=NO C5H10NOS2 -1 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChI InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C5H10NOS2 -1 Marvin 26.1 7 2026-09-22 +3-METHYLTHIOPROPYLHYDROXAMIC-ACID InChIKey LQVOUPXXRIMQIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-METHYLXANTHINE SMILE CN1c2[nH]cnc2C([O-])=NC1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +3-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +3-METHYLXANTHINE InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-Me-2-OH-butanoyl-HctF-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Methoxy-4-Hydroxy-5-Polyprenylbenzoate SMILE COc1cc(cc(C\C=C(/C)C[*])c1O)C([O-])=O C13H14O4R -1 Marvin 26.1 7 2026-09-22 +3-Methyl-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Methyl-Adenines SMILE Cn1cnc(N)c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-22 +3-Methyl-Adenines InChI InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-22 +3-Methyl-Adenines InChIKey FSASIHFSFGAIJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-Methyl-Saturated-Fatty-Acids SMILE CC(C[*])CC([O-])=O C5H8O2R -1 Marvin 26.1 7 2026-09-22 +3-Methyl-Saturated-Fatty-Acyl-CoA SMILE CC(C[*])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +3-Monoacylglycerols SMILE OC[C@@H](O)COC([*])=O C4H7O4R 0 Marvin 26.1 7 2026-09-22 +3-N-3-carboxypropyl-uridine47-tRNAPhe SMILE [NH3+][C@@H](CCN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O)C([O-])=O C13H17N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +3-NITROACRYLATE SMILE [O-]C(=O)\C=C\[N+]([O-])=O C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +3-NITROACRYLATE InChI InChI=1S/C3H3NO4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)/p-1/b2-1+ C3H2NO4 -1 Marvin 26.1 7 2026-09-22 +3-NITROACRYLATE InChIKey MBNRADMGBBUWJK-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +3-NITROBENZALDEHYDE SMILE [O-][N+](=O)c1cccc(C=O)c1 C7H5NO3 0 Marvin 26.1 7 2026-09-22 +3-NITROBENZALDEHYDE InChI InChI=1S/C7H5NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H C7H5NO3 0 Marvin 26.1 7 2026-09-22 +3-NITROBENZALDEHYDE InChIKey ZETIVVHRRQLWFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-NITROBENZYL-ALCOHOL SMILE OCc1cccc(c1)[N+]([O-])=O C7H7NO3 0 Marvin 26.1 7 2026-09-22 +3-NITROBENZYL-ALCOHOL InChI InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2 C7H7NO3 0 Marvin 26.1 7 2026-09-22 +3-NITROBENZYL-ALCOHOL InChIKey CWNPOQFCIIFQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-NITROTOLUENE SMILE Cc1cccc(c1)[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-22 +3-NITROTOLUENE InChI InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3 C7H7NO2 0 Marvin 26.1 7 2026-09-22 +3-NITROTOLUENE InChIKey QZYHIOPPLUPUJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- SMILE OC[C@H]1O[C@@H](OC2(CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=[NH+]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C20H21N2O12 -3 Marvin 26.1 7 2026-09-22 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChI InChI=1S/C20H24N2O12/c23-7-11-14(27)15(28)16(29)18(33-11)34-20(8-3-1-2-4-9(8)22-19(20)32)6-12(24)21-10(17(30)31)5-13(25)26/h1-4,10-11,14-16,18,23,27-29H,5-7H2,(H,21,24)(H,22,32)(H,25,26)(H,30,31)/p-3/t10-,11+,14+,15-,16+,18-,20?/m0/s1 C20H21N2O12 -3 Marvin 26.1 7 2026-09-22 +3-O-BETA-GLUCOSYL-2-OXINDOLE-3-ACETYL- InChIKey ANAVISFXAGVRIA-VSHICFTDSA-K Marvin 26.1 7 2026-09-22 +3-O-L-ALANYL-1-O-PHOSPHATIDYLGLYCEROL SMILE C[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C11H18NO11PR2 0 Marvin 26.1 7 2026-09-22 +3-O-acetyl-Rhamnogalacturns SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](OC(C)=O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C28H38O23R2 -2 Marvin 26.1 7 2026-09-22 +3-OCTAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C47H69O3 -1 Marvin 26.1 7 2026-09-22 +3-OCTAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C47H70O3/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47(49)50)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,49,50)/p-1/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C47H69O3 -1 Marvin 26.1 7 2026-09-22 +3-OCTAPRENYL-4-HYDROXYBENZOATE InChIKey UTIBHEBNILDQKX-LQOKPSQISA-M Marvin 26.1 7 2026-09-22 +3-OH-3-Me-2-hydroxybutanoyl-HctE-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-OH-3-Me-2-hydroxybutanoyl-HctF-PCP1-Domain SMILE CC(C)(O)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-OH-Anthocyanidins SMILE [O-]c1cc2c([*])c([*])c([*])c([*])c2[o+]c1-c1c([*])c([*])c([*])c([*])c1[*] C15HO2R9 0 Marvin 26.1 7 2026-09-22 +3-OH-BENZALDEHYDE SMILE Oc1cccc(C=O)c1 C7H6O2 0 Marvin 26.1 7 2026-09-22 +3-OH-BENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-22 +3-OH-BENZALDEHYDE InChIKey IAVREABSGIHHMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-OH-BENZYL-ALCOHOL SMILE OCc1cccc(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-22 +3-OH-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-22 +3-OH-BENZYL-ALCOHOL InChIKey OKVJCVWFVRATSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3-OH-Meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C38H71N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3-OH-Meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H115N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3-OXO-5-BETA-CHOLANATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-22 +3-OXO-5-BETA-CHOLANATE InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-22 +3-OXO-5-BETA-CHOLANATE InChIKey KIQFUORWRVZTHT-OPTMKGCMSA-M Marvin 26.1 7 2026-09-22 +3-OXO-6-ACETAMIDOHEXANOATE SMILE CC([O-])=NCCCC(=O)CC([O-])=O C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +3-OXO-6-ACETAMIDOHEXANOATE InChI InChI=1S/C8H13NO4/c1-6(10)9-4-2-3-7(11)5-8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)/p-2 C8H11NO4 -2 Marvin 26.1 7 2026-09-22 +3-OXO-6-ACETAMIDOHEXANOATE InChIKey GICCYAKQXAHHKY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-OXO-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-CHOLYL-COA InChI InChI=1S/C45H72N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-24,26-31,34,36-38,42,54-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O20P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-CHOLYL-COA InChIKey DABYNUYNLLSQQV-QROUSYAVSA-I Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-CHOLYL-COA InChI InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-CHOLYL-COA InChIKey KJGXHAKCKWIECY-FMNMLSRDSA-I Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-DEOXYCHOLYL-COA InChI InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA4-DEOXYCHOLYL-COA InChIKey YHNAADKYQGFQKO-UCJRQDITSA-I Marvin 26.1 7 2026-09-22 +3-OXO-DELTA46-CHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA46-CHOLYL-COA InChI InChI=1S/C45H68N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h7-8,18,22-24,27-32,36-38,42,54,57-58H,6,9-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DELTA46-CHOLYL-COA InChIKey XXRCPHNWDYEHBJ-UCJRQDITSA-I Marvin 26.1 7 2026-09-22 +3-OXO-DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DEOXYCHOLYL-COA InChI InChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +3-OXO-DEOXYCHOLYL-COA InChIKey DUXMITADCRRTKI-REQADMJUSA-I Marvin 26.1 7 2026-09-22 +3-OXO-EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-OXOADIPATE-ENOL-LACTONE SMILE [O-]C(=O)CC1=CCC(=O)O1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +3-OXOADIPATE-ENOL-LACTONE InChI InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +3-OXOADIPATE-ENOL-LACTONE InChIKey ZPEHSARSWGDCEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-OXODODECANOATE SMILE CCCCCCCCCC(=O)CC([O-])=O C12H21O3 -1 Marvin 26.1 7 2026-09-22 +3-OXODODECANOATE InChI InChI=1S/C12H22O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h2-10H2,1H3,(H,14,15)/p-1 C12H21O3 -1 Marvin 26.1 7 2026-09-22 +3-OXODODECANOATE InChIKey DZHSPYMHDVROSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-OXOGLYCYRRHETINATE SMILE CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CCC1=O C30H43O4 -1 Marvin 26.1 7 2026-09-22 +3-OXOGLYCYRRHETINATE InChI InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19?,21?,23?,26-,27+,28+,29-,30-/m1/s1 C30H43O4 -1 Marvin 26.1 7 2026-09-22 +3-OXOGLYCYRRHETINATE InChIKey QGWDYPREORDRIT-RJHNPDHISA-M Marvin 26.1 7 2026-09-22 +3-OXOPALMITOYL-COA SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-OXOPALMITOYL-COA InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-OXOPALMITOYL-COA InChIKey NQMPLXPCRJOSHL-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +3-OXOPIMELOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CCCC([O-])=O C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-OXOPIMELOYL-COA InChI InChI=1S/C28H44N7O20P3S/c1-28(2,23(42)26(43)31-7-6-17(37)30-8-9-59-19(40)10-15(36)4-3-5-18(38)39)12-52-58(49,50)55-57(47,48)51-11-16-22(54-56(44,45)46)21(41)27(53-16)35-14-34-20-24(29)32-13-33-25(20)35/h13-14,16,21-23,27,41-42H,3-12H2,1-2H3,(H,30,37)(H,31,43)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +3-OXOPIMELOYL-COA InChIKey KJXFOFKTZDJLMQ-UYRKPTJQSA-H Marvin 26.1 7 2026-09-22 +3-OXOPRISTANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-OXOPRISTANOYL-COA InChI InChI=1S/C40H70N7O18P3S/c1-24(2)10-8-11-25(3)12-9-13-26(4)14-15-28(48)27(5)39(53)69-19-18-42-30(49)16-17-43-37(52)34(51)40(6,7)21-62-68(59,60)65-67(57,58)61-20-29-33(64-66(54,55)56)32(50)38(63-29)47-23-46-31-35(41)44-22-45-36(31)47/h22-27,29,32-34,38,50-51H,8-21H2,1-7H3,(H,42,49)(H,43,52)(H,57,58)(H,59,60)(H2,41,44,45)(H2,54,55,56)/p-5/t25?,26?,27?,29-,32-,33-,34+,38-/m1/s1 C40H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-OXOPRISTANOYL-COA InChIKey NQFYRDGBRBDQQG-SVFBWJQPSA-I Marvin 26.1 7 2026-09-22 +3-Oxo-5-Alpha-Steroids SMILE CC12CCC3C(CC[C@H]4CC(=O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +3-Oxo-5-Beta-Steroids SMILE CC12CCC3C(CC[C@@H]4CC(=O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +3-Oxo-Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3-Oxo-Delta-1-Steroids SMILE CC12CCC3C(CCC4CC(=O)C=CC34C)C1CCC2[*] C19H27OR 0 Marvin 26.1 7 2026-09-22 +3-Oxo-Delta-4-Steroids SMILE CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2[*] C19H27OR 0 Marvin 26.1 7 2026-09-22 +3-Oxo-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Oxo-octanoyl-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Oxo-octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-Oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C24H34N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +3-Oxosteroids SMILE CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +3-Oxosteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-Oxosteroyl-CoA InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3-Oxosteroyl-CoA InChIKey URZYEVFFDFMJGU-NQLYPUFXSA-I Marvin 26.1 7 2026-09-22 +3-P-HYDROXYPYRUVATE SMILE [O-]C(=O)C(=O)COP([O-])([O-])=O C3H2O7P -3 Marvin 26.1 7 2026-09-22 +3-P-HYDROXYPYRUVATE InChI InChI=1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3 C3H2O7P -3 Marvin 26.1 7 2026-09-22 +3-P-HYDROXYPYRUVATE InChIKey LFLUCDOSQPJJBE-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +3-P-SERINE SMILE [NH3+][C@@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +3-P-SERINE InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2/t2-/m0/s1 C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +3-P-SERINE InChIKey BZQFBWGGLXLEPQ-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +3-PHENYLPROPIONATE SMILE [O-]C(=O)CCc1ccccc1 C9H9O2 -1 Marvin 26.1 7 2026-09-22 +3-PHENYLPROPIONATE InChI InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1 C9H9O2 -1 Marvin 26.1 7 2026-09-22 +3-PHENYLPROPIONATE InChIKey XMIIGOLPHOKFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-PHOSPHATIDYL-3-O-L-LYSYLGLYCEROL SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C14H26N2O11PR2 1 Marvin 26.1 7 2026-09-22 +3-PHOSPHOGLUCARATE SMILE OC(C(O)C([O-])=O)C(OP([O-])([O-])=O)C(O)C([O-])=O C6H7O11P -4 Marvin 26.1 7 2026-09-22 +3-PHOSPHOGLUCARATE InChI InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16)/p-4 C6H7O11P -4 Marvin 26.1 7 2026-09-22 +3-PHOSPHOGLUCARATE InChIKey FJYQVOPLAANXAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +3-PYRIDINESULFONIC-ACID SMILE [O-]S(=O)(=O)c1cccnc1 C5H4NO3S -1 Marvin 26.1 7 2026-09-22 +3-PYRIDINESULFONIC-ACID InChI InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)/p-1 C5H4NO3S -1 Marvin 26.1 7 2026-09-22 +3-PYRIDINESULFONIC-ACID InChIKey DVECLMOWYVDJRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-PYRIDYLACETIC-ACID SMILE [O-]C(=O)Cc1cccnc1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +3-PYRIDYLACETIC-ACID InChI InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +3-PYRIDYLACETIC-ACID InChIKey WGNUNYPERJMVRM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-Phosphomonucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +3-Phosphopolynucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H18O19P4R7 -5 Marvin 26.1 7 2026-09-22 +3-Polyrenyl-benzene-1-2-diols SMILE C\C(C[*])=C/Cc1cccc(O)c1O C11H13O2R 0 Marvin 26.1 7 2026-09-22 +3-Prime-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O6PR2 -2 Marvin 26.1 7 2026-09-22 +3-Prime-Phosphate-Terminated-DNAs SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +3-Prime-Phosphate-Terminated-RNA-DNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C30H43O38P7R8 -8 Marvin 26.1 7 2026-09-22 +3-Prime-Phosphate-Terminated-RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +3-Prime-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])([O-])=O C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +3-SULFINOALANINE SMILE [NH3+][C@@H](CS([O-])=O)C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +3-SULFINOALANINE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/p-1/t2-/m0/s1 C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +3-SULFINOALANINE InChIKey ADVPTQAUNPRNPO-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +3-SULFINYL-PYRUVATE SMILE [O-]C(=O)C(=O)CS([O-])=O C3H2O5S -2 Marvin 26.1 7 2026-09-22 +3-SULFINYL-PYRUVATE InChI InChI=1S/C3H4O5S/c4-2(3(5)6)1-9(7)8/h1H2,(H,5,6)(H,7,8)/p-2 C3H2O5S -2 Marvin 26.1 7 2026-09-22 +3-SULFINYL-PYRUVATE InChIKey JXYLQEMXCAAMOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +3-SULFOCATECHOL SMILE Oc1cccc(c1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-22 +3-SULFOCATECHOL InChI InChI=1S/C6H6O5S/c7-4-2-1-3-5(6(4)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-22 +3-SULFOCATECHOL InChIKey VZYDKJOUEPFKMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-URACIL-1-YL-L-SERINE SMILE [NH3+][C@@H](CN1C=CC([O-])=NC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +3-URACIL-1-YL-L-SERINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +3-URACIL-1-YL-L-SERINE InChIKey FACUYWPMDKTVFU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +3-UREIDO-ISOBUTYRATE SMILE C[C@H](CNC([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +3-UREIDO-ISOBUTYRATE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +3-UREIDO-ISOBUTYRATE InChIKey PHENTZNALBMCQD-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +3-UREIDO-PROPIONATE SMILE [O-]C(=O)CCNC([O-])=[NH2+] C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +3-UREIDO-PROPIONATE InChI InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +3-UREIDO-PROPIONATE InChIKey JSJWCHRYRHKBBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +3-alpha-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@H](O)CCC34C)C1CCC2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +3-beta-Hydroxysteroids SMILE CC12CCC3C(CCC4C[C@@H](O)CCC34C)C1CCC2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +3-carboxy-3-dimethylammonio-propyl-L-his SMILE C[NH+](C)[C@@H](CCc1nc(C[C@H]([NH2+][*])C([*])=O)c[nH]1)C([O-])=O C12H19N4O3R2 1 Marvin 26.1 7 2026-09-22 +3-deoxy-3-formamido-D-fucopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +3-deoxy-3-formamido-D-fucopyranose InChI InChI=1S/C7H13NO5/c1-3-5(10)4(8-2-9)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4+,5+,6-,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +3-deoxy-3-formamido-D-fucopyranose InChIKey IYLDBIOFUCNULX-TVPFVARWSA-M Marvin 26.1 7 2026-09-22 +3-heptyl-24-dihydroxy-6-methylbenzoyl-pks SMILE CCCCCCCc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxy-cis-D7-tetraecenoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxy-cis-D9-hexaecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxy-gammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxy-pentanoyl-SpnA SMILE CCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxypimeloyl-ACP-methyl-esters SMILE COC(=O)CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +3-hydroxyquinaldyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1nc2ccccc2cc1O C24H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-methylcrotonoyl-CoA-carboxylase-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +3-methylorsellinoyl-PKS SMILE Cc1cc(O)c(C)c(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H34N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC C78H149O2R 0 Marvin 26.1 7 2026-09-22 +3-oxo-C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C85H165O3R 0 Marvin 26.1 7 2026-09-22 +3-oxo-C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC C86H165O3R 0 Marvin 26.1 7 2026-09-22 +3-oxo-C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC C86H167O3R 0 Marvin 26.1 7 2026-09-22 +3-oxo-C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC(C([*])=O)C(=O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC C86H165O3R 0 Marvin 26.1 7 2026-09-22 +3-oxo-D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +3-oxo-D-glucose-6-phosphate InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-3,5-7,9-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,5-,6?/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +3-oxo-D-glucose-6-phosphate InChIKey XTCSSQUVVLDALS-KCLVSGOISA-L Marvin 26.1 7 2026-09-22 +3-oxo-D5-steroids SMILE CC12CCC3C(CC=C4CC(=O)CCC34C)C1CCC2[*] C19H27OR 0 Marvin 26.1 7 2026-09-22 +3-oxo-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-decanoyl-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-dihomogammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-docosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-dodecanoyl-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-hexanoyl-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-hexanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-myristoyl-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-octadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-palmitoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxo-stearoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3-oxoacyl-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3-oxopimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC([O-])=O C21H33N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +3-phosphooligo-deoxyribonucleotides SMILE [O-]P([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +3-phosphooligonucleotides SMILE [O-]P([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C5H6O9P2R3 -3 Marvin 26.1 7 2026-09-22 +3-phosphooligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +3-terminal-unsaturated-sugars SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2R2 -2 Marvin 26.1 7 2026-09-22 +3-vinyl-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C=C):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O3R3 -1 Marvin 26.1 7 2026-09-22 +33457-PENTAHYDROXY-8-METHOXYFLAVON SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)c(O)c1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +33457-PENTAHYDROXY-8-METHOXYFLAVON InChI InChI=1S/C16H12O8/c1-23-15-10(20)5-9(19)11-12(21)13(22)14(24-16(11)15)6-2-3-7(17)8(18)4-6/h2-5,17-20,22H,1H3/p-1 C16H11O8 -1 Marvin 26.1 7 2026-09-22 +33457-PENTAHYDROXY-8-METHOXYFLAVON InChIKey ZASFHSAGASJGRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +334578-HEXAHYDROXYFLAVONE SMILE OC1=C(Oc2c(O)c([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +334578-HEXAHYDROXYFLAVONE InChI 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2026-09-22 +34-DIHYDROXY-910-SECOANDROSTA-13510 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-22 +34-DIHYDROXY-910-SECOANDROSTA-13510 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-22 +34-DIHYDROXY-910-SECOANDROSTA-13510 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETALDEHYDE SMILE Oc1ccc(CC=O)cc1O C8H8O3 0 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETALDEHYDE InChI InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2 C8H8O3 0 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETALDEHYDE InChIKey IADQVXRMSNIUEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)c(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-6-5-19(39)31-7-8-59-20(40)10-15-3-4-16(37)17(38)9-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h3-4,9,13-14,18,22-24,28,37-38,41-42H,5-8,10-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLACETYL-COA InChIKey BWFUCVJSCADRJW-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1O C9H7O5 -1 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)/p-1 C9H7O5 -1 Marvin 26.1 7 2026-09-22 +34-DIHYDROXYPHENYLPYRUVATE InChIKey LQQFFJFGLSKYIR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +34-DIMETHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1C C9H12O 0 Marvin 26.1 7 2026-09-22 +34-DIMETHYLBENZYL-ALCOHOL InChI 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InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3 C17H14O7 0 Marvin 26.1 7 2026-09-22 +345-TRIHYDROXY-37-DIMETHOXYFLAVONE InChIKey LUJAXSNNYBCFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3457-TETRAHYDROXY-3-METHOXYFLAVONE SMILE COC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +3457-TETRAHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +3457-TETRAHYDROXY-3-METHOXYFLAVONE InChIKey WEPBGSIAWZTEJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +35-DIBROMO-4-HYDROXY-BENZOATE SMILE Oc1c(Br)cc(cc1Br)C([O-])=O C7H3Br2O3 -1 Marvin 26.1 7 2026-09-22 +35-DIBROMO-4-HYDROXY-BENZOATE InChI InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)/p-1 C7H3Br2O3 -1 Marvin 26.1 7 2026-09-22 +35-DIBROMO-4-HYDROXY-BENZOATE InChIKey PHWAJJWKNLWZGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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Cc1c(O)cc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +36-DICHLOROCATECHOL SMILE Oc1c(O)c(Cl)ccc1Cl C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +36-DICHLOROCATECHOL InChI InChI=1S/C6H4Cl2O2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4Cl2O2 0 Marvin 26.1 7 2026-09-22 +36-DICHLOROCATECHOL InChIKey OLCABUKQCUOXNU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +36-LACTONE-OF-3-HYDROXYADINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC1CCC(=O)O1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +36-LACTONE-OF-3-HYDROXYADINYL-COA InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(39)25(40)30-6-5-16(35)29-7-8-57-18(37)9-14-3-4-17(36)50-14)11-49-56(46,47)53-55(44,45)48-10-15-21(52-54(41,42)43)20(38)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h12-15,20-22,26,38-39H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t14?,15-,20-,21-,22+,26-/m1/s1 C27H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +36-LACTONE-OF-3-HYDROXYADINYL-COA InChIKey NTLIHRNVJLBCQK-FOLKQPSDSA-I Marvin 26.1 7 2026-09-22 +36-isoLD1 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39R -2 Marvin 26.1 7 2026-09-22 +37-DIMETHYLOCTA-16-DIEN-3-OL SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 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2026-09-22 +3H1INDANONE InChI InChI=1S/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2 C9H8O2 0 Marvin 26.1 7 2026-09-22 +3H1INDANONE InChIKey UOBZGMJWBBQSLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +3O-4-dimethyl-5-OH-L-tyr-SfmC SMILE COc1c(C)cc(C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cc1O C25H40N4O11PR2S 1 Marvin 26.1 7 2026-09-22 +3OH-4P-OH-ALPHA-KETOBUTYRATE SMILE O[C@H](COP([O-])([O-])=O)C(=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-22 +3OH-4P-OH-ALPHA-KETOBUTYRATE InChI InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1 C4H4O8P -3 Marvin 26.1 7 2026-09-22 +3OH-4P-OH-ALPHA-KETOBUTYRATE InChIKey MZJFVXDTNBHTKZ-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +3Prime-OH-Terminated-RNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +3Prime-OH-Terminated-sRNAs SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[*])O[C@H]1[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +3R-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H28O2R 0 Marvin 26.1 7 2026-09-22 +3R-11Z-3-hydroxy-icos-11-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-3-HYDROXYOCTANOYL-ACP SMILE CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-3-hydroxy13-methyltetradecanoyl-ACPs SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-5Z-3-hydroxy-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-7Z-3-hydroxy-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-9Z-3-hydroxy-octadec-9-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H28O2R 0 Marvin 26.1 7 2026-09-22 +3R-Hydroxyacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3R-Hydroxydodecanoyl-ACP SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-Hydroxytetradecanolyl-ACP SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +3R-Isocyanyl-Fatty-Acyl-Adenylate SMILE Nc1[nH]c[nH]c2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[C@@H]([*])[N+]#[C-])[C@@H](O)[C@H]1O C14H17N6O8PR -1 Marvin 26.1 7 2026-09-22 +3R-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H30O2R 0 Marvin 26.1 7 2026-09-22 +3R-hydroxy-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCC([O-])=O C21H35N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +3R-hydroxy-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +3S-11-cis-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H28O2R 0 Marvin 26.1 7 2026-09-22 +3S-11-cis-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H30O2R 0 Marvin 26.1 7 2026-09-22 +3S-CITRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +3S-CITRYL-COA InChI InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/p-7/t13-,18-,19-,20+,24-,27+/m1/s1 C27H35N7O22P3S -7 Marvin 26.1 7 2026-09-22 +3S-CITRYL-COA InChIKey IHVFHZGGMJDGGZ-VPXVXCNZSA-G Marvin 26.1 7 2026-09-22 +3S-Hydroxy-2-methylacyl-CoA SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +3S-S-3-hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)[*] C24H36N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +3S-all-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C C20H30O2R 0 Marvin 26.1 7 2026-09-22 +3Z-PHYCOCYANOBILIN SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C/C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYCOCYANOBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYCOCYANOBILIN InChIKey INPDFIMLLXXDOQ-AIKFXVFZSA-K Marvin 26.1 7 2026-09-22 +3Z-PHYCOERYTHROBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYCOERYTHROBILIN InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYCOERYTHROBILIN InChIKey IGJXAXFFKKRFKU-ISRBKNAYSA-K Marvin 26.1 7 2026-09-22 +3Z-PHYTOCHROMOBILIN SMILE C\C=C1\[C@@H](C)C([O-])=N\C\1=C/c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYTOCHROMOBILIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7-,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +3Z-PHYTOCHROMOBILIN InChIKey DKMLMZVDTGOEGU-AIKFXVFZSA-K Marvin 26.1 7 2026-09-22 +3Z-dodec-3-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +3alpha-hydroxysteroyl-CoA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3CCC12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3alpha-hydroxysteroyl-CoA InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26?,27-,28?,29?,30?,31?,32-,36-,37-,38+,42-,44?,45?/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +3alpha-hydroxysteroyl-CoA InChIKey MHVCMYOMCROIEL-UYHMZKSOSA-I Marvin 26.1 7 2026-09-22 +3b-hydroxy-D5-steroids SMILE CC12CCC3C(CC=C4C[C@@H](O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +3beta-OH-44-dimethyl-sterols SMILE CC12CCC3C(CCC4C(C)(C)[C@@H](O)CCC34C)C1CCC2[*] C21H35OR 0 Marvin 26.1 7 2026-09-22 +3beta-OH-4a-carboxy-4b-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@@]4(C)C([O-])=O)C1CCC2[*] C21H32O3R -1 Marvin 26.1 7 2026-09-22 +3beta-OH-4b-carboxy-4a-methyl-sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C([O-])=O)C1CCC2[*] C21H32O3R -1 Marvin 26.1 7 2026-09-22 +3beta-OH-4bM-O-4aM-Sterols SMILE CC12CCC3C(CCC4C3(C)CC[C@H](O)[C@]4(C)C=O)C1CCC2[*] C21H33O2R 0 Marvin 26.1 7 2026-09-22 +3beta-OH-4bMOH-4aM-Sterols SMILE CC12CCC3C(CCC4[C@@](C)(CO)[C@@H](O)CCC34C)C1CCC2[*] C21H35O2R 0 Marvin 26.1 7 2026-09-22 +3beta-hydroxy-4alpha-carboxy-sterols SMILE CC12CCC3C(CCC4[C@@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3R -1 Marvin 26.1 7 2026-09-22 +3beta-hydroxy-4beta-carboxy-sterols SMILE CC12CCC3C(CCC4[C@H]([C@@H](O)CCC34C)C([O-])=O)C1CCC2[*] C20H30O3R -1 Marvin 26.1 7 2026-09-22 +3prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3R9 0 Marvin 26.1 7 2026-09-22 +4--FLUOROGLUTAMATE SMILE [NH3+]C(CC(F)C([O-])=O)C([O-])=O C5H7FNO4 -1 Marvin 26.1 7 2026-09-22 +4--FLUOROGLUTAMATE InChI InChI=1S/C5H8FNO4/c6-2(4(8)9)1-3(7)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)/p-1 C5H7FNO4 -1 Marvin 26.1 7 2026-09-22 +4--FLUOROGLUTAMATE InChIKey JPSHPWJJSVEEAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-2prime-dihydroxyisoflavans SMILE OC1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3R9 0 Marvin 26.1 7 2026-09-22 +4-3-PYRIDYL-BUTANOATE SMILE [O-]C(=O)CCCc1cccnc1 C9H10NO2 -1 Marvin 26.1 7 2026-09-22 +4-3-PYRIDYL-BUTANOATE InChI InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1 C9H10NO2 -1 Marvin 26.1 7 2026-09-22 +4-3-PYRIDYL-BUTANOATE InChIKey MFYZACBRKCFXDV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-ACETAMIDOBUTANOYL SMILE CC(O)=NCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +4-ACETAMIDOBUTANOYL InChI InChI=1S/C27H45N8O18P3S/c1-15(36)29-7-4-5-18(38)57-10-9-30-17(37)6-8-31-25(41)22(40)27(2,3)12-50-56(47,48)53-55(45,46)49-11-16-21(52-54(42,43)44)20(39)26(51-16)35-14-34-19-23(28)32-13-33-24(19)35/h13-14,16,20-22,26,39-40H,4-12H2,1-3H3,(H,29,36)(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,28,32,33)(H2,42,43,44)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +4-ACETAMIDOBUTANOYL InChIKey UEKGDRAHBCQADD-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA InChIKey LMYZQUNLYGJIHI-SPONXPENSA-N Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +4-ALPHA-METHYL-5-ALPHA-CHOLEST-7-EN-3-ON InChIKey OWKGVPXWOHLTSL-LIUJFMQASA-N Marvin 26.1 7 2026-09-22 +4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H12NO4 1 Marvin 26.1 7 2026-09-22 +4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C5H11NO4/c6-2-1-10-5(9)4(8)3(2)7/h2-5,7-9H,1,6H2/p+1/t2-,3-,4+,5-/m0/s1 C5H12NO4 1 Marvin 26.1 7 2026-09-22 +4-AMINO-4-DEOXY-L-ARABINOSE InChIKey OEVMNXDFKAZCIM-KLVWXMOXSA-O Marvin 26.1 7 2026-09-22 +4-AMINO-4-DEOXY-THF SMILE NC1=C2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CN=C2NC(=[NH2+])N1 C19H23N8O5 -1 Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t7-,8-,10-,11-,12-,14+/m1/s1 C14H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +4-CYTIDINE-5-DIPHOSPHO-2-C InChIKey YFAUKWZNPVBCFF-XHIBXCGHSA-K Marvin 26.1 7 2026-09-22 +4-Chloro-3-methylbut-2-enoyl-CurA-ACPI-Domain SMILE C\C(CCl)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H31ClN3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4-Chloro-3-methylpent-2-enedioyl-CurA-ACPI-Domain SMILE C\C(=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(Cl)C([O-])=O C20H30ClN3O11PR2S -1 Marvin 26.1 7 2026-09-22 +4-Chloro-HMG-CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)C(Cl)C([O-])=O C20H32ClN3O12PR2S -1 Marvin 26.1 7 2026-09-22 +4-Cl-L-Threonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@H](O)CCl C18H32ClN4O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10-,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +4-DEOXY-BETA-D-GLUC-4-ENURONOSYL-6S InChIKey BUJZTFINDCQRGP-ZTVLJYEESA-K Marvin 26.1 7 2026-09-22 +4-DIMETHYLAMINOPHENYLAZOBENZENE SMILE CN(C)c1ccc(cc1)\N=N\c1ccccc1 C14H15N3 0 Marvin 26.1 7 2026-09-22 +4-DIMETHYLAMINOPHENYLAZOBENZENE InChI InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+ C14H15N3 0 Marvin 26.1 7 2026-09-22 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C22H31O3 -1 Marvin 26.1 7 2026-09-22 +4-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18,21,23H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +4-HDoHE InChIKey IFRKCNPQVIJFAQ-PQVBWYSWSA-M Marvin 26.1 7 2026-09-22 +4-HMA-AcmD-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-HMA-SibE-Proteins SMILE Cc1ccc(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c(N)c1O C22H33N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-HYDROPEROXYOCTADECA-T-2-NONENAL SMILE CCCCCC(OO)\C=C\C=O C9H16O3 0 Marvin 26.1 7 2026-09-22 +4-HYDROPEROXYOCTADECA-T-2-NONENAL InChI InChI=1S/C9H16O3/c1-2-3-4-6-9(12-11)7-5-8-10/h5,7-9,11H,2-4,6H2,1H3/b7-5+ C9H16O3 0 Marvin 26.1 7 2026-09-22 +4-HYDROPEROXYOCTADECA-T-2-NONENAL InChIKey TVNYLRYVAZWBEH-FNORWQNLSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-BUTYNAL SMILE OCC#CC=O C4H4O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-BUTYNAL InChI InChI=1S/C4H4O2/c5-3-1-2-4-6/h3,6H,4H2 C4H4O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-BUTYNAL InChIKey QAPQYLWHUDXNHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-KETOVALERATE SMILE C[C@H](O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-KETOVALERATE InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1/t3-/m0/s1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-2-KETOVALERATE InChIKey HFKQINMYQUXOCH-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3cccc(O)c23)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/p-1/b18-11-/t10-,13-,14+,15-,16+/m1/s1 C16H19N2O10S2 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey CSMYCLLHRFFFLG-WVGMDVCISA-M Marvin 26.1 7 2026-09-22 +4-HYDROXY-BENZYL-ALCOHOL SMILE OCc1ccc(O)cc1 C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BENZYL-ALCOHOL InChI InChI=1S/C7H8O2/c8-5-6-1-3-7(9)4-2-6/h1-4,8-9H,5H2 C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BENZYL-ALCOHOL InChIKey BVJSUAQZOZWCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRATE SMILE OCCCC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRATE InChIKey SJZRECIVHVDYJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCO C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +4-HYDROXY-BUTYRYL-COA InChIKey BAMBWCGEVIAQBF-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +4-HYDROXY-L-PROLINE SMILE O[C@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-L-PROLINE InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +4-HYDROXY-L-PROLINE InChIKey PMMYEEVYMWASQN-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXYAMINOQUINOLINE-N-OXIDE SMILE ONc1cc[n+]([O-])c2ccccc12 C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYAMINOQUINOLINE-N-OXIDE InChI InChI=1S/C9H8N2O2/c12-10-8-5-6-11(13)9-4-2-1-3-7(8)9/h1-6,10,12H C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYAMINOQUINOLINE-N-OXIDE InChIKey XGXCMUKDRZHNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXYBENZALDEHYDE SMILE Oc1ccc(C=O)cc1 C7H6O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYBENZALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYBENZALDEHYDE InChIKey RGHHSNMVTDWUBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXYCYCLOHEXANECARBOXYLATE SMILE O[C@H]1CC[C@@H](CC1)C([O-])=O C7H11O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYCYCLOHEXANECARBOXYLATE InChI InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/p-1/t5-,6- C7H11O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYCYCLOHEXANECARBOXYLATE InChIKey HCFRWBBJISAZNK-IZLXSQMJSA-M Marvin 26.1 7 2026-09-22 +4-HYDROXYMANDELATE SMILE OC(C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYMANDELATE InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYMANDELATE InChIKey YHXHKYRQLYQUIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-HYDROXYMETHYLPHENYLHYDRAZINE SMILE NNc1ccc(CO)cc1 C7H10N2O 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYMETHYLPHENYLHYDRAZINE InChI InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2 C7H10N2O 0 Marvin 26.1 7 2026-09-22 +4-HYDROXYMETHYLPHENYLHYDRAZINE InChIKey BBJOGQWGYPHPCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-HYDROXYMUCONIC-SEMIALDEHYDE SMILE O\C(\C=C\C([O-])=O)=C/C=O C6H5O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYMUCONIC-SEMIALDEHYDE InChI InChI=1S/C6H6O4/c7-4-3-5(8)1-2-6(9)10/h1-4,8H,(H,9,10)/p-1/b2-1+,5-3- C6H5O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYMUCONIC-SEMIALDEHYDE InChIKey NJOJKLHNRGFVOS-WFTYEQLWSA-M Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETATE SMILE Oc1ccc(CC([O-])=O)cc1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETATE InChI InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETATE InChIKey XQXPVVBIMDBYFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1ccc(O)cc1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETYL-COA InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(41)27(42)32-8-7-19(38)31-9-10-58-20(39)11-16-3-5-17(37)6-4-16)13-51-57(48,49)54-56(46,47)50-12-18-23(53-55(43,44)45)22(40)28(52-18)36-15-35-21-25(30)33-14-34-26(21)36/h3-6,14-15,18,22-24,28,37,40-41H,7-13H2,1-2H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLACETYL-COA InChIKey GPCAQTOAAYEBGJ-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLLACTATE SMILE OC(Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLLACTATE InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +4-HYDROXYPHENYLLACTATE InChIKey JVGVDSSUAVXRDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-Hydroxy-3-polyprenylbenzoates SMILE C\C(C[*])=C/Cc1cc(ccc1O)C([O-])=O C12H12O3R -1 Marvin 26.1 7 2026-09-22 +4-Hydroxy-Steroids SMILE CC12CCCC1C1CCC3C(O)CCCC3(C)C1CC2 C19H32O 0 Marvin 26.1 7 2026-09-22 +4-Hydroxy-Steroids InChI InChI=1S/C19H32O/c1-18-10-3-5-14(18)13-7-8-16-17(20)6-4-11-19(16,2)15(13)9-12-18/h13-17,20H,3-12H2,1-2H3 C19H32O 0 Marvin 26.1 7 2026-09-22 +4-Hydroxy-Steroids InChIKey HEGJUOCNFOFQSY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-Hydroxybenzoyl-pks15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(O)cc1 C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-Hydroxyflavanones SMILE Oc1c([*])c([*])c(C2Oc3cc([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H4O3R8 0 Marvin 26.1 7 2026-09-22 +4-Hydroxyisoflavones SMILE Oc1ccc(cc1)C1=COc2ccccc2C1=O C15H10O3 0 Marvin 26.1 7 2026-09-22 +4-Hydroxyisoflavones InChI InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)13-9-18-14-4-2-1-3-12(14)15(13)17/h1-9,16H C15H10O3 0 Marvin 26.1 7 2026-09-22 +4-Hydroxyisoflavones InChIKey BJDQPQWMJZEAPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-20-1-Ceramides SMILE CCCCCCCCC\C=C/CCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C38H72NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-20-1-Ceramides InChI InChI=1S/C38H73NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-37(42)39-35(34-40)38(43)36(41)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,24,26,35-36,38,40-41,43H,3-17,20-23,25,27-34H2,1-2H3,(H,39,42)/p-1/b19-18-,26-24?/t35-,36+,38-/m0/s1 C38H72NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-20-1-Ceramides InChIKey AQLOWDPGXBUYOU-WXBWHESOSA-M Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-22-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C40H78NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-22-0-Ceramides InChI InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,37-38,40,42-43,45H,3-25,27,29-36H2,1-2H3,(H,41,44)/p-1/t37-,38+,40-/m0/s1 C40H78NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-22-0-Ceramides InChIKey NKJMWDBSQFISEX-HIERITDVSA-M Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-26-0-Ceramides SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCCC=CCCCCCCCCC C44H86NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-26-0-Ceramides InChI InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h30,32,41-42,44,46-47,49H,3-29,31,33-40H2,1-2H3,(H,45,48)/p-1/t41-,42+,44-/m0/s1 C44H86NO4 -1 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8-enine-26-0-Ceramides InChIKey BNTSRXHBAPIDEL-KZRDWULCSA-M Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4R 0 Marvin 26.1 7 2026-09-22 +4-Hydroxysphing-8Z-enine-ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC[*] C19H35NO4R2 0 Marvin 26.1 7 2026-09-22 +4-IMIDAZOLEACETATE SMILE [O-]C(=O)Cc1cnc[nH]1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +4-IMIDAZOLEACETATE InChI InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)/p-1 C5H5N2O2 -1 Marvin 26.1 7 2026-09-22 +4-IMIDAZOLEACETATE InChIKey PRJKNHOMHKJCEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-IMIDAZOLONE-5-PROPIONATE SMILE [O-]C(=O)CCC1[NH+]=CN=C1[O-] C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +4-IMIDAZOLONE-5-PROPIONATE InChI InChI=1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +4-IMIDAZOLONE-5-PROPIONATE InChIKey HEXMLHKQVUFYME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-Isopropenyl-Pimelyl-CoA SMILE CC(=C)C(CCC([O-])=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +4-Isopropenyl-Pimelyl-CoA InChI InChI=1S/C31H50N7O19P3S/c1-17(2)18(5-7-21(40)41)6-8-22(42)61-12-11-33-20(39)9-10-34-29(45)26(44)31(3,4)14-54-60(51,52)57-59(49,50)53-13-19-25(56-58(46,47)48)24(43)30(55-19)38-16-37-23-27(32)35-15-36-28(23)38/h15-16,18-19,24-26,30,43-44H,1,5-14H2,2-4H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-6/t18?,19-,24-,25-,26+,30-/m1/s1 C31H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +4-Isopropenyl-Pimelyl-CoA InChIKey MMVSLYGQTPIZDG-IHEBCORQSA-H Marvin 26.1 7 2026-09-22 +4-MALEYL-ACETOACETATE SMILE [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +4-MALEYL-ACETOACETATE InChI InChI=1S/C8H8O6/c9-5(1-2-7(11)12)3-6(10)4-8(13)14/h1-2H,3-4H2,(H,11,12)(H,13,14)/p-2/b2-1- C8H6O6 -2 Marvin 26.1 7 2026-09-22 +4-MALEYL-ACETOACETATE InChIKey GACSIVHAIFQKTC-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE SMILE COc1cccc2[nH]cc(C\C(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=N\OS([O-])(=O)=O)c12 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChI InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12-/t11-,14-,15+,16-,17+/m1/s1 C17H21N2O10S2 -1 Marvin 26.1 7 2026-09-22 +4-METHOXY-3-INDOLYLMETHYL-GLUCOSINOLATE InChIKey IIAGSABLXRZUSE-KYKLFQSUSA-M Marvin 26.1 7 2026-09-22 +4-METHYL-824-CHOLESTADIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +4-METHYL-824-CHOLESTADIENOL InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19-20,22-24,26,29H,7,9-17H2,1-6H3/t19-,20+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +4-METHYL-824-CHOLESTADIENOL InChIKey FOUJWBXBKVVHCJ-YIJYGBTNSA-N Marvin 26.1 7 2026-09-22 +4-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +4-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5+,6-,7-/m0/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +4-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GESKJZQWSA-N Marvin 26.1 7 2026-09-22 +4-METHYL-UMBELLIFERYL-PHOSPHATE SMILE CC1=CC(=O)Oc2cc(OP([O-])([O-])=O)ccc12 C10H7O6P -2 Marvin 26.1 7 2026-09-22 +4-METHYL-UMBELLIFERYL-PHOSPHATE InChI InChI=1S/C10H9O6P/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14/h2-5H,1H3,(H2,12,13,14)/p-2 C10H7O6P -2 Marvin 26.1 7 2026-09-22 +4-METHYL-UMBELLIFERYL-PHOSPHATE InChIKey BCHIXGBGRHLSBE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +4-METHYLBENZYL-ALCOHOL SMILE Cc1ccc(CO)cc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +4-METHYLBENZYL-ALCOHOL InChI InChI=1S/C8H10O/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +4-METHYLBENZYL-ALCOHOL InChIKey KMTDMTZBNYGUNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-METHYLCATECHOL SMILE Cc1ccc(O)c(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-METHYLCATECHOL InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-METHYLCATECHOL InChIKey ZBCATMYQYDCTIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-METHYLPENTANAL SMILE CC(C)CCC=O C6H12O 0 Marvin 26.1 7 2026-09-22 +4-METHYLPENTANAL InChI InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3 C6H12O 0 Marvin 26.1 7 2026-09-22 +4-METHYLPENTANAL InChIKey JGEGJYXHCFUMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-METHYLRESORCINOL SMILE Cc1ccc(O)cc1O C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-METHYLRESORCINOL InChI InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-22 +4-METHYLRESORCINOL InChIKey FNYDIAAMUCQQDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-MHA-THR-VAL-AcmD-Proteins SMILE CC(C)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(C)c(O)c1N)[C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H49N6O13PR2S 0 Marvin 26.1 7 2026-09-22 +4-Mehtylphenyl-cobamides SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346[*])[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C60H87CoN11O15PR 1 Marvin 26.1 7 2026-09-22 +4-Methoxyflavanones SMILE COc1c([*])c([*])c(C2Oc3cc([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C16H6O3R8 0 Marvin 26.1 7 2026-09-22 +4-Methoxyisoflavones SMILE COc1ccc(cc1)C1=COc2ccccc2C1=O C16H12O3 0 Marvin 26.1 7 2026-09-22 +4-Methoxyisoflavones InChI InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)14-10-19-15-5-3-2-4-13(15)16(14)17/h2-10H,1H3 C16H12O3 0 Marvin 26.1 7 2026-09-22 +4-Methoxyisoflavones InChIKey RIKPNWPEMPODJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-Methyl-3-Hydroxyhexanoyl-ACP SMILE CC[C@H](C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methyl-3-Hydroxypentanoyl-ACP SMILE CC(C)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methyl-3-Oxohexanoyl-ACP SMILE CC[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methyl-3-Oxopentanoyl-ACP SMILE CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methylhexanoyl-ACP SMILE CC[C@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methylhexenoyl-ACP SMILE CC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methylpent-2-enoyl-ACP SMILE CC(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4-Methylpentanoyl-ACP SMILE CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4-NITROANILINE SMILE Nc1ccc(cc1)[N+]([O-])=O C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +4-NITROANILINE InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +4-NITROANILINE InChIKey TYMLOMAKGOJONV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-NITROPHENYL-3-KETOVALIDAMINE SMILE OC[C@H]1C[C@H](Nc2ccc(cc2)[N+]([O-])=O)[C@H](O)C(=O)[C@@H]1O C13H16N2O6 0 Marvin 26.1 7 2026-09-22 +4-NITROPHENYL-3-KETOVALIDAMINE InChI InChI=1S/C13H16N2O6/c16-6-7-5-10(12(18)13(19)11(7)17)14-8-1-3-9(4-2-8)15(20)21/h1-4,7,10-12,14,16-18H,5-6H2/t7-,10+,11-,12+/m1/s1 C13H16N2O6 0 Marvin 26.1 7 2026-09-22 +4-NITROPHENYL-3-KETOVALIDAMINE InChIKey JYWZXKMMEIJNKK-IGCXTIMSSA-N Marvin 26.1 7 2026-09-22 +4-NITROQUINOLINE-N-OXIDE SMILE [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 C9H6N2O3 0 Marvin 26.1 7 2026-09-22 +4-NITROQUINOLINE-N-OXIDE InChI InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H C9H6N2O3 0 Marvin 26.1 7 2026-09-22 +4-NITROQUINOLINE-N-OXIDE InChIKey YHQDZJICGQWFHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C/C([O-])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H17O8 -1 Marvin 26.1 7 2026-09-22 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE InChI InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-3-/t10-,12-,13+,14-,15-/m1/s1 C15H17O8 -1 Marvin 26.1 7 2026-09-22 +4-O-BETA-D-GLUCOSYL-CIS-P-COUMARATE InChIKey LJFYQZQUAULRDF-LSSWKVNRSA-M Marvin 26.1 7 2026-09-22 +4-O-Methyl-D-Glucuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-22 +4-O-Methyl-D-Glucuronate InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7?/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-22 +4-O-Methyl-D-Glucuronate InChIKey WGLLPAPKWFDHHV-XZKARQSESA-M Marvin 26.1 7 2026-09-22 +4-O-Methyl-D-Glucurono-D-xylan SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](OC)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2O)O[*])O[C@@H]1C([O-])=O C34H50O29R2 -2 Marvin 26.1 7 2026-09-22 +4-OH-4-ACETYL-2-OXOGLUTARATE SMILE OC(CC([O-])=O)(CC(=O)C([O-])=O)C([O-])=O C7H5O8 -3 Marvin 26.1 7 2026-09-22 +4-OH-4-ACETYL-2-OXOGLUTARATE InChI InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/p-3 C7H5O8 -3 Marvin 26.1 7 2026-09-22 +4-OH-4-ACETYL-2-OXOGLUTARATE InChIKey RQMCNDRMPZBEOD-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +4-OXALOMESACONATE SMILE [O-]C(=O)\C=C(/CC(=O)C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +4-OXALOMESACONATE InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+ C7H3O7 -3 Marvin 26.1 7 2026-09-22 +4-OXALOMESACONATE InChIKey ODTDYYZJDQGKQT-NSCUHMNNSA-K Marvin 26.1 7 2026-09-22 +4-OXOCYCLOHEXANECARBOXYLATE SMILE [O-]C(=O)C1CCC(=O)CC1 C7H9O3 -1 Marvin 26.1 7 2026-09-22 +4-OXOCYCLOHEXANECARBOXYLATE InChI InChI=1S/C7H10O3/c8-6-3-1-5(2-4-6)7(9)10/h5H,1-4H2,(H,9,10)/p-1 C7H9O3 -1 Marvin 26.1 7 2026-09-22 +4-OXOCYCLOHEXANECARBOXYLATE InChIKey OWLXUYGCLDGHJJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-OXOGLUTARAMATE SMILE NC(=O)C(=O)CCC([O-])=O C5H6NO4 -1 Marvin 26.1 7 2026-09-22 +4-OXOGLUTARAMATE InChI InChI=1S/C5H7NO4/c6-5(10)3(7)1-2-4(8)9/h1-2H2,(H2,6,10)(H,8,9)/p-1 C5H6NO4 -1 Marvin 26.1 7 2026-09-22 +4-OXOGLUTARAMATE InChIKey UGKYJAWJZICPEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-OXOPROLINE SMILE [O-]C(=O)C1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +4-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +4-OXOPROLINE InChIKey HFXAFXVXPMUQCQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-P-PANTOTHENATE SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=O C9H14NO8P -4 Marvin 26.1 7 2026-09-22 +4-P-PANTOTHENATE InChI InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-4/t7-/m0/s1 C9H14NO8P -4 Marvin 26.1 7 2026-09-22 +4-P-PANTOTHENATE InChIKey XHFVGHPGDLDEQO-ZETCQYMHSA-J Marvin 26.1 7 2026-09-22 +4-PHOSPHONOOXY-THREONINE SMILE [NH3+][C@@H]([C@H](O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +4-PHOSPHONOOXY-THREONINE InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-,3+/m1/s1 C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +4-PHOSPHONOOXY-THREONINE InChIKey FKHAKIJOKDGEII-GBXIJSLDSA-L Marvin 26.1 7 2026-09-22 +4-PRENYLPHLORISOBUTYROPHENONE SMILE CC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C15H20O4 0 Marvin 26.1 7 2026-09-22 +4-PRENYLPHLORISOBUTYROPHENONE InChI InChI=1S/C15H20O4/c1-8(2)5-6-10-11(16)7-12(17)13(15(10)19)14(18)9(3)4/h5,7,9,16-17,19H,6H2,1-4H3 C15H20O4 0 Marvin 26.1 7 2026-09-22 +4-PRENYLPHLORISOBUTYROPHENONE InChIKey IOBXAMCSYCVNET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-Phosphooxy-L-aspartyl-tRNAAsn SMILE N[C@@H](CC(=O)OP([O-])([O-])=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H39N12O27P4R -4 Marvin 26.1 7 2026-09-22 +4-SULFOBENZALDEHYDE SMILE [O-]S(=O)(=O)c1ccc(C=O)cc1 C7H5O4S -1 Marvin 26.1 7 2026-09-22 +4-SULFOBENZALDEHYDE InChI InChI=1S/C7H6O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-5H,(H,9,10,11)/p-1 C7H5O4S -1 Marvin 26.1 7 2026-09-22 +4-SULFOBENZALDEHYDE InChIKey XSAOGXMGZVFIIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-SULFOBENZYL-ALCOHOL SMILE OCc1ccc(cc1)S([O-])(=O)=O C7H7O4S -1 Marvin 26.1 7 2026-09-22 +4-SULFOBENZYL-ALCOHOL InChI InChI=1S/C7H8O4S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4,8H,5H2,(H,9,10,11)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-22 +4-SULFOBENZYL-ALCOHOL InChIKey VVQVMHASNBSOOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-TOLUENECARBOXYLATE SMILE Cc1ccc(cc1)C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-22 +4-TOLUENECARBOXYLATE InChI InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +4-TOLUENECARBOXYLATE InChIKey LPNBBFKOUUSUDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-TOLUENESULFONATE SMILE Cc1ccc(cc1)S([O-])(=O)=O C7H7O3S -1 Marvin 26.1 7 2026-09-22 +4-TOLUENESULFONATE InChI InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O3S -1 Marvin 26.1 7 2026-09-22 +4-TOLUENESULFONATE InChIKey JOXIMZWYDAKGHI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-TRIMETHYLAMMONIOBUTANAL SMILE C[N+](C)(C)CCCC=O C7H16NO 1 Marvin 26.1 7 2026-09-22 +4-TRIMETHYLAMMONIOBUTANAL InChI InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 C7H16NO 1 Marvin 26.1 7 2026-09-22 +4-TRIMETHYLAMMONIOBUTANAL InChIKey OITBLCDWXSXNCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-amino-3-oxododecanoyl-ClbE SMILE CCCCCCCC[C@H]([NH3+])C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +4-dehydro-NacGlc-Chitin SMILE CC(=O)N[C@H]1[C@H]([*])O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)C(=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C24H38N3O15R 0 Marvin 26.1 7 2026-09-22 +4-gamma-glutamylamino-butanoyl-BtrI SMILE [NH3+][C@@H](CCC(=O)NCCCC(=O)S[*])C([O-])=O C9H15N2O4RS 0 Marvin 26.1 7 2026-09-22 +4-hydroxy-2-1H-quinolone SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +4-hydroxy-2-1H-quinolone InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +4-hydroxy-2-1H-quinolone InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-hydroxy-L-lysine SMILE [NH3+]CCC(O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +4-hydroxy-L-lysine InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +4-hydroxy-L-lysine InChIKey ASYBZHICIMVQII-AKGZTFGVSA-O Marvin 26.1 7 2026-09-22 +4-hydroxybenzoate SMILE Oc1ccc(cc1)C([O-])=O C7H5O3 -1 Marvin 26.1 7 2026-09-22 +4-hydroxybenzoate InChI InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 C7H5O3 -1 Marvin 26.1 7 2026-09-22 +4-hydroxybenzoate InChIKey FJKROLUGYXJWQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +4-hydroxyphenylheptadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C37H62N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-hydroxyphenylnonadecanoyl-PKS15 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C39H66N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +4-isopropenyl-7-methyloxepan-2-one SMILE CC1CCC(CC(=O)O1)C(C)=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +4-isopropenyl-7-methyloxepan-2-one InChI InChI=1S/C10H16O2/c1-7(2)9-5-4-8(3)12-10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O2 0 Marvin 26.1 7 2026-09-22 +4-isopropenyl-7-methyloxepan-2-one InChIKey DNWZWUWUDAGNJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4-propyl-L-prolyl-LmbN SMILE CCC[C@H]1C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +421-DEHYDROGEISSOSCHIZINE SMILE COC(=O)C(=CO)[C@H]1C[C@H]2c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +421-DEHYDROGEISSOSCHIZINE InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/p+1/b13-3-/t16-,19-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +421-DEHYDROGEISSOSCHIZINE InChIKey CUHFIPBCFIPFJM-JXSBNBLESA-O Marvin 26.1 7 2026-09-22 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h11,19-20,22-26,30H,8-10,12-18H2,1-7H3/t20-,22-,23+,24+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-5ALPHA-CHOLEST-7-EN-3BET InChIKey UVNXFLZMQCAWCP-RCTKLBHESA-N Marvin 26.1 7 2026-09-22 +44-DIMETHYL-824-CHOLESTADIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-824-CHOLESTADIENOL InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-824-CHOLESTADIENOL InChIKey CHGIKSSZNBCNDW-QGBOJXOESA-N Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-812-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChI InChI=1S/C29H46O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,13,20,22,25-26,30H,8,10-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +44-DIMETHYL-CHOLESTA-814-24-TRIENOL InChIKey LFQXEZVYNCBVDO-PBJLWWPKSA-N Marvin 26.1 7 2026-09-22 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE SMILE O[C@H]1CSSC[C@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-22 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+ C4H8O2S2 0 Marvin 26.1 7 2026-09-22 +45-CIS-DIHYDROXY-12-DITHIACYCLOHEXANE InChIKey YPGMOWHXEQDBBV-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +4812-TRIMETHYLTRIDECANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +4812-TRIMETHYLTRIDECANOYL-COA InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +4812-TRIMETHYLTRIDECANOYL-COA InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-22 +4Fe-4S+1 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +4Fe-4S+1 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +4Fe-4S+1 InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4Fe-4S+2 SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +4Fe-4S+2 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +4Fe-4S+2 InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4Fe-4S+3 SMILE S.S.S.S.[Fe].[Fe+].[Fe+].[Fe+] H8Fe4S4 3 Marvin 26.1 7 2026-09-22 +4Fe-4S+3 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;3*+1;;;; H8Fe4S4 3 Marvin 26.1 7 2026-09-22 +4Fe-4S+3 InChIKey PWRIRGIOBMTIHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4H9FLUORENONE SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-22 +4H9FLUORENONE InChI InChI=1S/C13H8O2/c14-11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)15/h1-7,14H C13H8O2 0 Marvin 26.1 7 2026-09-22 +4H9FLUORENONE InChIKey OZLKIIAMQWXVKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +4N-2mthio-5oxo-3Spyrrolidine-2-COOH-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1(NC(=O)C([NH3+])C1[S-])C=S C20H32N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +4R-4-2prime-dihydroxyisoflavans SMILE O[C@@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3R9 0 Marvin 26.1 7 2026-09-22 +4R-Limonene-1-2-epoxides SMILE CC(=C)[C@@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +4R-Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +4R-Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-XNWIYYODSA-N Marvin 26.1 7 2026-09-22 +4S-4-2prime-dihydroxyisoflavans SMILE O[C@H]1C(C([*])Oc2c([*])c([*])c([*])c([*])c12)c1c(O)c([*])c([*])c([*])c1[*] C15H5O3R9 0 Marvin 26.1 7 2026-09-22 +4S-limonene-1-2-epoxides SMILE CC(=C)[C@H]1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +4S-limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9?,10?/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +4S-limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-IDKOKCKLSA-N Marvin 26.1 7 2026-09-22 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +4S5S-45-DIHYDROXY-26-DIOXOHEXANOATE InChIKey IMUGYKFHMJLTOU-WVZVXSGGSA-M Marvin 26.1 7 2026-09-22 +4Z-9Z-Hexadec-4-9-dienoyl-acp SMILE CCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4Z-9Z-Octadec-4-9-dienoyl-acp SMILE CCCCCCCC\C=C/CCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +4a-Hydroxytetrahydroopteridines SMILE NC1=NC(=O)[C@]2(O)N[C@H](CNC2=N1)C(O)C(O)C[*] C9H14N5O4R 0 Marvin 26.1 7 2026-09-22 +4alpha-Methyl-3-Oxosteroids SMILE C[C@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31OR 0 Marvin 26.1 7 2026-09-22 +4beta-Methyl-3-Oxosteroids SMILE C[C@@H]1C2CCC3C4CCC([*])C4(C)CCC3C2(C)CCC1=O C20H31OR 0 Marvin 26.1 7 2026-09-22 +4prime-Hydroxyflavanones SMILE Oc1c([*])c([*])c(C2Oc3c([*])c([*])c([*])c([*])c3C(=O)C2[*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +5-10-METHENYL-THF SMILE OC(=N[C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +5-10-METHENYL-THF InChI InChI=1S/C20H21N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,9,12-13H,5-8H2,(H6-,21,22,23,24,25,28,29,30,31,32,33)/p-1/t12-,13+/m1/s1 C20H20N7O6 -1 Marvin 26.1 7 2026-09-22 +5-10-METHENYL-THF InChIKey MEANFMOQMXYMCT-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/p-1/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1 C27H47O9S -1 Marvin 26.1 7 2026-09-22 +5-BETA-SCYMNOL-SULFATE InChIKey JKUSPYUETNXNRO-JWBDLDPOSA-M Marvin 26.1 7 2026-09-22 +5-CHLOROFORMYCIN SMILE Nc1nc(Cl)nc2c([nH]nc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H12ClN5O4 0 Marvin 26.1 7 2026-09-22 +5-CHLOROFORMYCIN InChI InChI=1S/C10H12ClN5O4/c11-10-13-3-4(15-16-5(3)9(12)14-10)8-7(19)6(18)2(1-17)20-8/h2,6-8,17-19H,1H2,(H,15,16)(H2,12,13,14)/t2-,6-,7-,8+/m1/s1 C10H12ClN5O4 0 Marvin 26.1 7 2026-09-22 +5-CHLOROFORMYCIN InChIKey BNEHEACQOZFLPX-UOQNBVRUSA-N Marvin 26.1 7 2026-09-22 +5-CarboxyMeAmMe-2-O-MeU34-tRNALeu SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Carboxycytosine-DNA SMILE NC1=NC(=O)N(C=C1C([O-])=O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H10N3O12P2R2 -3 Marvin 26.1 7 2026-09-22 +5-D-GLUTAMYL-D-GLUTAMYL-PEPTIDE SMILE [NH3+][C@H](CCC(=O)N[C@H](CCC(=O)N[*])C([O-])=O)C([O-])=O C10H15N3O6R -1 Marvin 26.1 7 2026-09-22 +5-DEHYDROGLUCONATE SMILE OCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +5-DEHYDROGLUCONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +5-DEHYDROGLUCONATE InChIKey IZSRJDGCGRAUAR-MROZADKFSA-M Marvin 26.1 7 2026-09-22 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+ C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +5-DIPHOSPHO-1D-MYO-INOSITOL-12346P InChIKey UPHPWXPNZIOZJL-KXXVROSKSA-A Marvin 26.1 7 2026-09-22 +5-Dephospho-DNA SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +5-ETHYLTHIOADENOSINE SMILE CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H18N5O3S 1 Marvin 26.1 7 2026-09-22 +5-ETHYLTHIOADENOSINE InChI InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/p+1/t6-,8-,9-,12-/m1/s1 C12H18N5O3S 1 Marvin 26.1 7 2026-09-22 +5-ETHYLTHIOADENOSINE InChIKey HMXHURAGFHWODC-WOUKDFQISA-O Marvin 26.1 7 2026-09-22 +5-FORMIMINO-THF SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=[NH2+])C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H23N8O6 -1 Marvin 26.1 7 2026-09-22 +5-FORMIMINO-THF InChI InChI=1S/C20H24N8O6/c21-9-28-12(8-24-16-15(28)18(32)27-20(22)26-16)7-23-11-3-1-10(2-4-11)17(31)25-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,21,23H,5-8H2,(H,25,31)(H,29,30)(H,33,34)(H4,22,24,26,27,32)/p-1/t12-,13-/m0/s1 C20H23N8O6 -1 Marvin 26.1 7 2026-09-22 +5-FORMIMINO-THF InChIKey YCWUVLPMLLBDCU-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +5-FORMYL-THF SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +5-FORMYL-THF InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/p-2/t12-,13-/m0/s1 C20H21N7O7 -2 Marvin 26.1 7 2026-09-22 +5-FORMYL-THF InChIKey VVIAGPKUTFNRDU-STQMWFEESA-L Marvin 26.1 7 2026-09-22 +5-Formylcytosine-DNA SMILE NC1=NC(=O)N(C=C1C=O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-HEPE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +5-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h3-4,6-7,9-10,12-14,16,19,21H,2,5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +5-HEPE InChIKey FTAGQROYQYQRHF-FCWZHQICSA-M Marvin 26.1 7 2026-09-22 +5-HETE SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +5-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h6-7,9-10,12-14,16,19,21H,2-5,8,11,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,13-12-,16-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +5-HETE InChIKey KGIJOOYOSFUGPC-XTDASVJISA-M Marvin 26.1 7 2026-09-22 +5-HETrE SMILE CCCCCCCC\C=C/C\C=C/C=C/C(O)CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/p-5/t4-,5-,6-,8-/m1/s1 C9H11N3O15P3 -5 Marvin 26.1 7 2026-09-22 +5-HYDROXY-CTP InChIKey DMFODUNDODUQKK-UAKXSSHOSA-I Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)cc(O)c1O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULIC-ACID InChI InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/p-1/b3-2+ C10H9O5 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULIC-ACID InChIKey YFXWTVLDSKSYLW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)cc(O)c1O C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULOYL-COA InChI InChI=1S/C31H44N7O20P3S/c1-31(2,26(44)29(45)34-7-6-20(40)33-8-9-62-21(41)5-4-16-10-17(39)23(42)18(11-16)53-3)13-55-61(51,52)58-60(49,50)54-12-19-25(57-59(46,47)48)24(43)30(56-19)38-15-37-22-27(32)35-14-36-28(22)38/h4-5,10-11,14-15,19,24-26,30,39,42-44H,6-9,12-13H2,1-3H3,(H,33,40)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/b5-4+/t19-,24-,25-,26+,30-/m1/s1 C31H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +5-HYDROXY-FERULOYL-COA InChIKey ILSPFIPSQSFPCN-VYBUCKLUSA-I Marvin 26.1 7 2026-09-22 +5-HYDROXY-L-LYSINE SMILE [NH3+]CC(O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +5-HYDROXY-L-LYSINE InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4?,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +5-HYDROXY-L-LYSINE InChIKey YSMODUONRAFBET-AKGZTFGVSA-O Marvin 26.1 7 2026-09-22 +5-HYDROXY-PIPECOLATE SMILE OC1CCC([NH2+]C1)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +5-HYDROXY-PIPECOLATE InChI InChI=1S/C6H11NO3/c8-4-1-2-5(6(9)10)7-3-4/h4-5,7-8H,1-3H2,(H,9,10) C6H11NO3 0 Marvin 26.1 7 2026-09-22 +5-HYDROXY-PIPECOLATE InChIKey RKEYKDXXZCICFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-HYDROXY-TRYPTOPHAN SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(O)cc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +5-HYDROXY-TRYPTOPHAN InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +5-HYDROXY-TRYPTOPHAN InChIKey LDCYZAJDBXYCGN-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETALDEHYDE SMILE Oc1ccc2[nH]cc(CC=O)c2c1 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETALDEHYDE InChI InChI=1S/C10H9NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,4-6,11,13H,3H2 C10H9NO2 0 Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETALDEHYDE InChIKey OBFAPCIUSYHFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETATE SMILE Oc1ccc2[nH]cc(CC([O-])=O)c2c1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETATE InChI InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)/p-1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYINDOLE_ACETATE InChIKey DUUGKQCEGZLZNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-HYDROXYISOURATE SMILE O[C@@]12NC([O-])=NC1=[NH+]C(=O)N=C2[O-] C5H3N4O4 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYISOURATE InChI InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)/p-1/t5-/m0/s1 C5H3N4O4 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYISOURATE InChIKey LTQYPAVLAYVKTK-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOATE SMILE OCCCCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOATE InChI InChI=1S/C5H10O3/c6-4-2-1-3-5(7)8/h6H,1-4H2,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOATE InChIKey PHOJOSOUIAQEDH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCO C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOYL-COA InChI InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +5-HYDROXYPENTANOYL-COA InChIKey AMSWDUXCNHIVFP-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-22 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O18P3S2/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-55-25(39)14-3-4-16(35)56-14)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(36)24(49-13)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-13,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C26H32N7O18P3S2 -6 Marvin 26.1 7 2026-09-22 +5-HYDROXYTHIOPHENE-2-CARBONYL-COA InChIKey NVBINDTXSDBAEW-ITIYDSSPSA-H Marvin 26.1 7 2026-09-22 +5-HYDROXYU34-TRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(O)C(=O)NC1=O C9H10N2O13P2R2 -2 Marvin 26.1 7 2026-09-22 +5-HpEPE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(CCCC([O-])=O)OO C20H29O4 -1 Marvin 26.1 7 2026-09-22 +5-HpEPE InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h3-4,6-7,9-10,12-14,16,19,23H,2,5,8,11,15,17-18H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +5-HpEPE InChIKey NKXYOIJDQPQELO-FCWZHQICSA-M Marvin 26.1 7 2026-09-22 +5-Hydroxy-23S-rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Hydroxy-23S-rRNA-Cytosines2501 SMILE NC1=NC(=O)N(C=C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O12P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprB SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +5-Hydroxy-6-6-DiMethyl-3-Oxo-Heptanoyl-AprC SMILE CC(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +5-Hydroxy-heptanoyl-SpnB SMILE CCC(O)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +5-Hydroxyfurocoumarins SMILE [O-]c1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C11O4R5 -1 Marvin 26.1 7 2026-09-22 +5-IODOPENTAPHOSPHONATE SMILE OP([O-])(=O)CCCCI C4H9IO3P -1 Marvin 26.1 7 2026-09-22 +5-IODOPENTAPHOSPHONATE InChI InChI=1S/C4H10IO3P/c5-3-1-2-4-9(6,7)8/h1-4H2,(H2,6,7,8)/p-1 C4H9IO3P -1 Marvin 26.1 7 2026-09-22 +5-IODOPENTAPHOSPHONATE InChIKey GLMSALLPLPLEGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-ISOBUTYLTHIORIBOSE SMILE CC(C)CSCC(O)C(O)C(O)C=O C9H18O4S 0 Marvin 26.1 7 2026-09-22 +5-ISOBUTYLTHIORIBOSE InChI InChI=1S/C9H18O4S/c1-6(2)4-14-5-8(12)9(13)7(11)3-10/h3,6-9,11-13H,4-5H2,1-2H3 C9H18O4S 0 Marvin 26.1 7 2026-09-22 +5-ISOBUTYLTHIORIBOSE InChIKey YRYSTVYVSOLNOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-KETO-4-DEOXY-D-GLUCARATE SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +5-KETO-4-DEOXY-D-GLUCARATE InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m0/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +5-KETO-4-DEOXY-D-GLUCARATE InChIKey QUURPCHWPQNNGL-ZAFYKAAXSA-L Marvin 26.1 7 2026-09-22 +5-L-GLUTAMYL-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)NC([*])C([O-])=O)C([O-])=O C7H10N2O5R -1 Marvin 26.1 7 2026-09-22 +5-L-GLUTAMYL-L-AMINO-ACID SMILE [NH3+][C@@H](CCC(=O)N[C@@H]([*])C([O-])=O)C([O-])=O C7H10N2O5R -1 Marvin 26.1 7 2026-09-22 +5-L-GLUTAMYL-PEPTIDE SMILE [NH3+][C@@H](CCC(=O)NC([*])C(=O)O[*])C([O-])=O C7H10N2O5R2 0 Marvin 26.1 7 2026-09-22 +5-METHOXYFURANOCOUMARIN SMILE COc1c2C=CC(=O)Oc2cc2occc12 C12H8O4 0 Marvin 26.1 7 2026-09-22 +5-METHOXYFURANOCOUMARIN InChI InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 C12H8O4 0 Marvin 26.1 7 2026-09-22 +5-METHOXYFURANOCOUMARIN InChIKey BGEBZHIAGXMEMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-METHYL-BARBITURATE SMILE CC1C([O-])=NC(=O)[NH+]=C1[O-] C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +5-METHYL-BARBITURATE InChI InChI=1S/C5H6N2O3/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)/p-1 C5H5N2O3 -1 Marvin 26.1 7 2026-09-22 +5-METHYL-BARBITURATE InChIKey GOMAEJQBTWAPAN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-METHYL-DL-TRYPTOPHAN SMILE Cc1ccc2[nH]cc(CC([NH3+])C([O-])=O)c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +5-METHYL-DL-TRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-11-9(4-7)8(6-14-11)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +5-METHYL-DL-TRYPTOPHAN InChIKey HUNCSWANZMJLPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-METHYL-THF SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +5-METHYL-THF InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1/t12-,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +5-METHYL-THF InChIKey KTJCIUKLZKCUNR-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +5-METHYL-THF-GLU-N SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CNC2=C1C(=O)NC(N)=N2 C20H23N7O5R -1 Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-SELENOURIDINE SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=[Se])N=C1[O-] C11H17N3O5Se 0 Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-SELENOURIDINE InChI InChI=1S/C11H17N3O5Se/c1-12-2-5-3-14(11(20)13-9(5)18)10-8(17)7(16)6(4-15)19-10/h3,6-8,10,12,15-17H,2,4H2,1H3,(H,13,18,20)/t6-,7-,8-,10-/m1/s1 C11H17N3O5Se 0 Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-SELENOURIDINE InChIKey LKYNRXHIWDCZMH-FDDDBJFASA-N Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-THIOURIDINE SMILE C[NH2+]CCC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H19N3O5S 0 Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-THIOURIDINE InChI InChI=1S/C12H19N3O5S/c1-13-3-2-6-4-15(12(21)14-10(6)19)11-9(18)8(17)7(5-16)20-11/h4,7-9,11,13,16-18H,2-3,5H2,1H3,(H,14,19,21)/t7-,8-,9-,11-/m1/s1 C12H19N3O5S 0 Marvin 26.1 7 2026-09-22 +5-METHYLAMINOMETHYL-2-THIOURIDINE InChIKey XSBMBRSZUADHCN-TURQNECASA-N Marvin 26.1 7 2026-09-22 +5-METHYLCYTOSINE-34-TRNA-PRECURSORS SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOADENOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C11H16N5O3S 1 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOADENOSINE InChI InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/p+1/t5-,7-,8-,11-/m1/s1 C11H16N5O3S 1 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOADENOSINE InChIKey WUUGFSXJNOTRMR-IOSLPCCCSA-O Marvin 26.1 7 2026-09-22 +5-METHYLTHIOFORMYCIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c(N)ncnc12 C11H15N5O3S 0 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOFORMYCIN InChI InChI=1S/C11H15N5O3S/c1-20-2-4-8(17)9(18)10(19-4)6-5-7(16-15-6)11(12)14-3-13-5/h3-4,8-10,17-18H,2H2,1H3,(H,15,16)(H2,12,13,14)/t4-,8-,9-,10+/m1/s1 C11H15N5O3S 0 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOFORMYCIN InChIKey MKHSXTZLSSHHQZ-LFAOKBQASA-N Marvin 26.1 7 2026-09-22 +5-METHYLTHIOINOSINE SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C11H14N4O4S 0 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOINOSINE InChI InChI=1S/C11H14N4O4S/c1-20-2-5-7(16)8(17)11(19-5)15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)/t5-,7-,8-,11-/m1/s1 C11H14N4O4S 0 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOINOSINE InChIKey GXYLOXCSJFJFKA-IOSLPCCCSA-N Marvin 26.1 7 2026-09-22 +5-METHYLTHIOTUBERCIDIN SMILE CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc2c(N)[nH+]cnc12 C12H17N4O3S 1 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOTUBERCIDIN InChI InChI=1S/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/p+1/t7-,8-,9-,12-/m1/s1 C12H17N4O3S 1 Marvin 26.1 7 2026-09-22 +5-METHYLTHIOTUBERCIDIN InChIKey WBPLMFVTQMIPLW-MFYTUXHUSA-O Marvin 26.1 7 2026-09-22 +5-Methoxyfurocoumarins SMILE COc1c2C([*])=C([*])C(=O)Oc2c([*])c2oc([*])c([*])c12 C12H3O4R5 0 Marvin 26.1 7 2026-09-22 +5-Methyl-2-thiouracil54-in-tRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H12N2O11P2R2S -2 Marvin 26.1 7 2026-09-22 +5-Methyl-23S-rRNA-Cytosines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methyl-3-Hydroxyhexanoyl-ACP SMILE CC(C)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +5-Methyl-3-Oxohexanoyl-ACP SMILE CC(C)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +5-Methylcytosine-38-in-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methylcytosine-40-tRNA-Precursors SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methylcytosine-48-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methylcytosine-49-tRNAs SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methylcytosine-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C10H13N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +5-Methylhexanoyl-ACP SMILE CC(C)CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +5-Methylhexenoyl-ACP SMILE CC(C)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +5-N-PROPYLTHIOADENOSINE SMILE CCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H20N5O3S 1 Marvin 26.1 7 2026-09-22 +5-N-PROPYLTHIOADENOSINE InChI InChI=1S/C13H19N5O3S/c1-2-3-22-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H2,14,15,16)/p+1/t7-,9-,10-,13-/m1/s1 C13H20N5O3S 1 Marvin 26.1 7 2026-09-22 +5-N-PROPYLTHIOADENOSINE InChIKey IVGJMPBYPXLAAV-QYVSTXNMSA-O Marvin 26.1 7 2026-09-22 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@H]1O C22H29NO12 0 Marvin 26.1 7 2026-09-22 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChI InChI=1S/C22H29NO12/c24-7-11-13(26)14(27)19(32)22(33-11)35-21-18(31)16(29)15(28)17(30)20(21)34-12(25)5-8-6-23-10-4-2-1-3-9(8)10/h1-4,6,11,13-24,26-32H,5,7H2/t11-,13+,14+,15-,16-,17-,18+,19-,20-,21-,22+/m1/s1 C22H29NO12 0 Marvin 26.1 7 2026-09-22 +5-O-INDOL-3-YLACETYL-MYO-ETCETERA InChIKey CTIMKKNHIWVXHA-ICRLQBCGSA-N Marvin 26.1 7 2026-09-22 +5-O-METHYL-MYO-INOSITOL SMILE CO[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +5-O-METHYL-MYO-INOSITOL InChI InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3+,4-,5-,6+,7+ C7H14O6 0 Marvin 26.1 7 2026-09-22 +5-O-METHYL-MYO-INOSITOL InChIKey DSCFFEYYQKSRSV-GWJPIIGYSA-N Marvin 26.1 7 2026-09-22 +5-OH-2-4-DIOXOPENTANOATE SMILE OCC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-22 +5-OH-2-4-DIOXOPENTANOATE InChI InChI=1S/C5H6O5/c6-2-3(7)1-4(8)5(9)10/h6H,1-2H2,(H,9,10)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-22 +5-OH-2-4-DIOXOPENTANOATE InChIKey PHPQIPPBBQUFII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-OH-3-6-6-TriMe-Hept-2-enoyl-AprC SMILE C\C(C[C@H](O)C(C)(C)C)=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +5-OXOHEXANOATE SMILE CC(=O)CCCC([O-])=O C6H9O3 -1 Marvin 26.1 7 2026-09-22 +5-OXOHEXANOATE InChI InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3 -1 Marvin 26.1 7 2026-09-22 +5-OXOHEXANOATE InChIKey MGTZCLMLSSAXLD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-OXOPROLINE SMILE [O-]C(=O)[C@@H]1CCC([O-])=N1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +5-OXOPROLINE InChI InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H5NO3 -2 Marvin 26.1 7 2026-09-22 +5-OXOPROLINE InChIKey ODHCTXKNWHHXJC-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +5-P-BETA-D-RIBOSYL-AMINE SMILE [NH3+][C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H11NO7P -1 Marvin 26.1 7 2026-09-22 +5-P-BETA-D-RIBOSYL-AMINE InChI InChI=1S/C5H12NO7P/c6-5-4(8)3(7)2(13-5)1-12-14(9,10)11/h2-5,7-8H,1,6H2,(H2,9,10,11)/p-1/t2-,3-,4-,5-/m1/s1 C5H11NO7P -1 Marvin 26.1 7 2026-09-22 +5-P-BETA-D-RIBOSYL-AMINE InChIKey SKCBPEVYGOQGJN-TXICZTDVSA-M Marvin 26.1 7 2026-09-22 +5-P-NITROPHENYLTHIOADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H]1O C16H17N6O5S 1 Marvin 26.1 7 2026-09-22 +5-P-NITROPHENYLTHIOADENOSINE InChI InChI=1S/C16H16N6O5S/c17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(27-16)5-28-9-3-1-8(2-4-9)22(25)26/h1-4,6-7,10,12-13,16,23-24H,5H2,(H2,17,18,19)/p+1/t10-,12-,13-,16-/m1/s1 C16H17N6O5S 1 Marvin 26.1 7 2026-09-22 +5-P-NITROPHENYLTHIOADENOSINE InChIKey FBKPPTASIYMHFC-XNIJJKJLSA-O Marvin 26.1 7 2026-09-22 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N=C([O-])CN=C[O-] C8H11N2O9P -4 Marvin 26.1 7 2026-09-22 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChI InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/p-4/t4-,6-,7-,8-/m1/s1 C8H11N2O9P -4 Marvin 26.1 7 2026-09-22 +5-P-RIBOSYL-N-FORMYLGLYCINEAMIDE InChIKey VDXLUNDMVKSKHO-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +5-P-purine-mRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE SMILE [NH3+]CC([O-])=N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C7H13N2O8P -2 Marvin 26.1 7 2026-09-22 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChI InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/p-2/t3-,5-,6-,7-/m1/s1 C7H13N2O8P -2 Marvin 26.1 7 2026-09-22 +5-PHOSPHO-RIBOSYL-GLYCINEAMIDE InChIKey OBQMLSFOUZUIOB-SHUUEZRQSA-L Marvin 26.1 7 2026-09-22 +5-PHOSPHONOOXY-L-LYSINE SMILE [NH3+]CC(CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHONOOXY-L-LYSINE InChI InChI=1S/C6H15N2O6P/c7-3-4(14-15(11,12)13)1-2-5(8)6(9)10/h4-5H,1-3,7-8H2,(H,9,10)(H2,11,12,13)/p-1/t4?,5-/m0/s1 C6H14N2O6P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHONOOXY-L-LYSINE InChIKey WLPXLNNUXMDSPG-AKGZTFGVSA-M Marvin 26.1 7 2026-09-22 +5-PHOSPHONUCLEOSIDE-3-DIPHOSPHATE SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O12P3R2 -4 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE SMILE Nc1[nH+]cn(C2OC(COP([O-])([O-])=O)C(O)C2O)c1N C8H14N4O7P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChI InChI=1S/C8H15N4O7P/c9-6-7(10)12(2-11-6)8-5(14)4(13)3(19-8)1-18-20(15,16)17/h2-5,8,13-14H,1,9-10H2,(H2,15,16,17)/p-1 C8H14N4O7P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-45-AMINOIMIDAZOLE InChIKey PKXUUULOGWWIMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChI InChI=1S/C8H14N3O7P/c9-5-1-10-3-11(5)8-7(13)6(12)4(18-8)2-17-19(14,15)16/h1,3-4,6-8,12-13H,2,9H2,(H2,14,15,16)/p-1/t4-,6-,7-,8-/m1/s1 C8H13N3O7P -1 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-5-AMINOIMIDAZOLE InChIKey PDACUKOKVHBVHJ-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE SMILE O[C@H]1[C@@H](O)[C@H](NC(=N)CN=C[O-])O[C@@H]1COP([O-])([O-])=O C8H13N3O8P -3 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChI InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/p-3/t4-,6-,7-,8-/m1/s1 C8H13N3O8P -3 Marvin 26.1 7 2026-09-22 +5-PHOSPHORIBOSYL-N-FORMYLGLYCINEAMIDINE InChIKey PMCOGCVKOAOZQM-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +5-Phospho-DNA SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +5-Phospho-RNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +5-Phospho-terminated-DNAs SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H7O9P2R2 -3 Marvin 26.1 7 2026-09-22 +5-Phosphomononucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2R2 -4 Marvin 26.1 7 2026-09-22 +5-Phosphooxy-L-glutamyl-tRNAGlln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC(=O)OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O27P4R -4 Marvin 26.1 7 2026-09-22 +5-Phosphopolynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C5H6O9P2R3 -3 Marvin 26.1 7 2026-09-22 +5-Prime-Phosphate-Polynucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H18O19P4R7 -5 Marvin 26.1 7 2026-09-22 +5-Prime-Phosphate-Terminated-RNA-DNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O15P3R3 -4 Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(O)CCCc12 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChI InChI=1S/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1 C17H28NO3 1 Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-1234-TET InChIKey LGXDICLRWHYEIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD SMILE CC(C)(C)[NH2+]CC(O)COc1cccc2C(=O)CCCc12 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChI InChI=1S/C17H25NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,18-19H,4,7-8,10-11H2,1-3H3/p+1 C17H26NO3 1 Marvin 26.1 7 2026-09-22 +5-TERT-BUTYLAMINOL-2-HYDROXYPRO-34-DIHYD InChIKey IXHBTMCLRNMKHZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE SMILE [O-]C(=[NH2+])Nc1[nH]c[nH+]c1C([O-])=O C5H6N4O3 0 Marvin 26.1 7 2026-09-22 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChI InChI=1S/C5H6N4O3/c6-5(12)9-3-2(4(10)11)7-1-8-3/h1H,(H,7,8)(H,10,11)(H3,6,9,12) C5H6N4O3 0 Marvin 26.1 7 2026-09-22 +5-UREIDO-4-IMIDAZOLE_CARBOXYLATE InChIKey PQSKWIHIUOGLHX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-VALEROLACTONE SMILE O=C1CCCCO1 C5H8O2 0 Marvin 26.1 7 2026-09-22 +5-VALEROLACTONE InChI InChI=1S/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H2 C5H8O2 0 Marvin 26.1 7 2026-09-22 +5-VALEROLACTONE InChIKey OZJPLYNZGCXSJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +5-carbo-me-ami-me-ur-34-tRNALeu SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +5-hexenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC=C C20H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +5-hexynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC#C C20H32N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +5-hydroxyoligo-deoxyribonucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +5-methoxyU34-tRNA SMILE COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O13P2R2 -2 Marvin 26.1 7 2026-09-22 +5-methoxycarbonylmethoxyU34-tRNA SMILE COC(=O)COC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O15P2R2 -2 Marvin 26.1 7 2026-09-22 +5-methylcytosine2278-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-methylcytosine2870-in-25S-rRNA SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +5-oxyacetylU34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC([O-])=O)C(=O)NC1=O C11H11N2O15P2R2 -3 Marvin 26.1 7 2026-09-22 +5-phosphooligonucleotides SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4R4 -5 Marvin 26.1 7 2026-09-22 +5-pp-Ribonuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O13P3R2 -3 Marvin 26.1 7 2026-09-22 +5-ppp-Pur-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([*])=O C5H8O15P4R2 -4 Marvin 26.1 7 2026-09-22 +5-ppp-RiboNuc-mRNA SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H8O16P4R2 -4 Marvin 26.1 7 2026-09-22 +5-prime-phospho-adenosine-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C15H19N5O16P3R2 -3 Marvin 26.1 7 2026-09-22 +50S-Ribo-protein-L16-Hydroxylarginine SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2R2 2 Marvin 26.1 7 2026-09-22 +50S-Ribosomal-subunit-protein-L16-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +512-DIHYDROXANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3Nc12)C([O-])=O)C([O-])=O C20H13N3O8 -2 Marvin 26.1 7 2026-09-22 +512-DIHYDROXANTHOMMATIN InChI InChI=1S/C20H15N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8,18,23H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-,18?/m0/s1 C20H13N3O8 -2 Marvin 26.1 7 2026-09-22 +512-DIHYDROXANTHOMMATIN InChIKey DUZGAFQCONXUOJ-RFXRWSEHSA-L Marvin 26.1 7 2026-09-22 +56-DIHYDROXYINDOLE-2-CARBOXYLATE SMILE Oc1cc2cc([nH]c2cc1O)C([O-])=O C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +56-DIHYDROXYINDOLE-2-CARBOXYLATE InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10-12H,(H,13,14)/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +56-DIHYDROXYINDOLE-2-CARBOXYLATE InChIKey YFTGOBNOJKXZJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +56-Dihydrouracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +56-Dihydrouracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +56-Dihydrouracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +56-Dihydrouracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +56-Dihydrouracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +56-Dihydrouracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +5678-TETRAHYDROPTERIDINE SMILE NC1=[NH+]C(=O)[C-]2[NH2+][C@H](CNC2=N1)C(O)C(O)C[*] C9H15N5O3R 1 Marvin 26.1 7 2026-09-22 +57222428-ERGOSTATETRAENOL SMILE CC(C)C(=C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H42O 0 Marvin 26.1 7 2026-09-22 +57222428-ERGOSTATETRAENOL InChI InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H42O 0 Marvin 26.1 7 2026-09-22 +57222428-ERGOSTATETRAENOL InChIKey SQFQJKZSFOZDJY-CVGLIYDESA-N Marvin 26.1 7 2026-09-22 +572428-ERGOSTATRIENOL SMILE CC(C)C(=C)CC[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-22 +572428-ERGOSTATRIENOL InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24?,25?,26?,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +572428-ERGOSTATRIENOL InChIKey ZEPNVCGPJXYABB-LSYBVYQNSA-N Marvin 26.1 7 2026-09-22 +5734-TETRAHYDROXYFLAVONE SMILE Oc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +5734-TETRAHYDROXYFLAVONE InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +5734-TETRAHYDROXYFLAVONE InChIKey IQPNAANSBPBGFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +574-TRIHYDROXY-3-METHOXYFLAVONE SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +574-TRIHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +574-TRIHYDROXY-3-METHOXYFLAVONE InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-Me-cob-MtrA SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-Me-cob-MtrA InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-Me-cob-MtrA InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-cob-MtrA SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-cob-MtrA InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-cob-MtrA InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-22 +5Prime-OH-Terminated-DNAs SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 +5Prime-OH-Terminated-RNAs SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +5Z-3-oxo-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +5Z-dodec-5-enoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +5Z-tetradec-5-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-15S-1115-DIHYDROXY-9-OXOPROS InChIKey XEYBRNLFEZDVAW-ARSRFYASSA-M Marvin 26.1 7 2026-09-22 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H]2O\C(C[C@H]12)=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChI InChI=1S/C20H32O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,14,16-19,21-22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t14-,16+,17+,18+,19-/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-15S-69-ALPHA-EPOXY-11-ALPHA InChIKey KAQKFAOMNZTLHT-OZUDYXHBSA-M Marvin 26.1 7 2026-09-22 +5Z13E-15S-9-ALPHA11-ALPHA15-TRIHY SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChI InChI=1S/C20H30O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h8,10-11,16-19,22H,2-7,9,12-13H2,1H3,(H,23,24)/p-1/b11-10+,15-8-/t16-,17-,18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-69-ALPHA-EPOXY-11-ALPHA-HYDROXPROS InChIKey YCLHGWBUIYKBPM-ABXKVQRYSA-M Marvin 26.1 7 2026-09-22 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS SMILE CCCCCC(=O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17-,18+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +5Z13E-9-ALPHA-HYDROXY-1115-DIOXOPROS InChIKey XEQAHADLFLAPQL-RBIQQSKKSA-M Marvin 26.1 7 2026-09-22 +5Z7E9E14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/CCC\C=C\C=C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +5Z7E9E14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-22 +5Z7E9E14Z17Z-EICOSAPENTAENOATE InChIKey XGTCGDUVXWLURC-FZNBEQTOSA-M Marvin 26.1 7 2026-09-22 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z8Z10E14Z-12S-12-HYDROPEROXYICOS InChIKey ZIOZYRSDNLNNNJ-LQWMCKPYSA-M Marvin 26.1 7 2026-09-22 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChI InChI=1S/C20H32O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h4-5,8-11,14,17,19,23H,2-3,6-7,12-13,15-16,18H2,1H3,(H,21,22)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z8Z11Z13E-15S-15-HYDROPEROXYICOS InChIKey BFWYTORDSFIVKP-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChI InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C20H29O2 -1 Marvin 26.1 7 2026-09-22 +5Z8Z11Z14Z17Z-EICOSAPENTAENOATE InChIKey JAZBEHYOTPTENJ-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8R-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN SMILE CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+/t19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +5Z9E11Z14Z-8S-8-HYDROPEROXYICOSA-TETRAEN InChIKey QQUFCXFFOZDXLA-VYOQERLCSA-M Marvin 26.1 7 2026-09-22 +5mCpG-sites SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)N=C1N C20H24N8O16P3R2 -3 Marvin 26.1 7 2026-09-22 +5prime-Hydroxy-Adenosine-3prime-RNA SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H13N5O7PR 0 Marvin 26.1 7 2026-09-22 +5prime-Hydroxy-Flavones SMILE Oc1c([*])c([*])c([*])c(C2=C([*])C(=O)c3c([*])c([*])c([*])c([*])c3O2)c1[*] C15HO3R9 0 Marvin 26.1 7 2026-09-22 +5prime-Hydroxy-Guanosine-3prime-28S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8PR -1 Marvin 26.1 7 2026-09-22 +5prime-Hydroxy-Guanosine-3prime-Pre-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8PR -1 Marvin 26.1 7 2026-09-22 +5prime-Hydroxy-Guanosine-3prime-RNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H12N5O8PR -1 Marvin 26.1 7 2026-09-22 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2C(NC1)NC(=[NH2+])N=C2[O-] C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChI InChI=1S/C9H18N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4-7,11,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,10,13,14,17)/p-4/t4-,5?,6+,7?/m1/s1 C9H14N5O13P3 -4 Marvin 26.1 7 2026-09-22 +6-1S2R-12-DIHYDROXY-3-TRIPHOSPHOOXY InChIKey NTKATOSHVDZIIF-JEUXIKPASA-J Marvin 26.1 7 2026-09-22 +6-2-N-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C23H38N2O17R3 1 Marvin 26.1 7 2026-09-22 +6-26-BISN-ACETYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O[*])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O C28H47N2O21R 0 Marvin 26.1 7 2026-09-22 +6-7-Dihydrobiopterins SMILE CC(O)C(O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +6-7-Dihydrobiopterins InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +6-7-Dihydrobiopterins InChIKey ZHQJVZLJDXWFFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[C@H]1[C@@H]2OP([O-])(=O)O[C@@H]2[C@H](O)[C@@H](O)[C@@H]1O C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChI InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12?/m1/s1 C12H22NO12P 0 Marvin 26.1 7 2026-09-22 +6-A-D-GLUCOSAMINYL-1D-MYO-INOSITOL-12 InChIKey ZULNQPCZALKHMF-AZEMDONJSA-N Marvin 26.1 7 2026-09-22 +6-AMINOPENICILLANATE SMILE CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C([O-])=O C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +6-AMINOPENICILLANATE InChI InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H11N2O3S -1 Marvin 26.1 7 2026-09-22 +6-AMINOPENICILLANATE InChIKey NGHVIOIJCVXTGV-ALEPSDHESA-M Marvin 26.1 7 2026-09-22 +6-AZAURIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1N=CC([O-])=NC1=O C8H10N3O6 -1 Marvin 26.1 7 2026-09-22 +6-AZAURIDINE InChI InChI=1S/C8H11N3O6/c12-2-3-5(14)6(15)7(17-3)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H10N3O6 -1 Marvin 26.1 7 2026-09-22 +6-AZAURIDINE InChIKey WYXSYVWAUAUWLD-SHUUEZRQSA-M Marvin 26.1 7 2026-09-22 +6-Acetyl-Beta-D-Galactosides SMILE CC(=O)OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C8H13O7R 0 Marvin 26.1 7 2026-09-22 +6-CARBOXYHEX-2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCC([O-])=O C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +6-CARBOXYHEX-2-ENOYL-COA InChI InChI=1S/C28H44N7O19P3S/c1-28(2,23(41)26(42)31-9-8-17(36)30-10-11-58-19(39)7-5-3-4-6-18(37)38)13-51-57(48,49)54-56(46,47)50-12-16-22(53-55(43,44)45)21(40)27(52-16)35-15-34-20-24(29)32-14-33-25(20)35/h5,7,14-16,21-23,27,40-41H,3-4,6,8-13H2,1-2H3,(H,30,36)(H,31,42)(H,37,38)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/b7-5+/t16-,21-,22-,23+,27-/m1/s1 C28H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +6-CARBOXYHEX-2-ENOYL-COA InChIKey JLSPXYVUFSDGNY-RGWPIYMPSA-H Marvin 26.1 7 2026-09-22 +6-CHQ SMILE Oc1cc(O)c(O)c(Cl)c1 C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +6-CHQ InChI InChI=1S/C6H5ClO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H C6H5ClO3 0 Marvin 26.1 7 2026-09-22 +6-CHQ InChIKey GVZRJQSQNLOFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6-DEMETHYLSTERIGMATOCYSTIN SMILE Oc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(O)c3C(=O)c12 C17H10O6 0 Marvin 26.1 7 2026-09-22 +6-DEMETHYLSTERIGMATOCYSTIN InChI InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1 C17H10O6 0 Marvin 26.1 7 2026-09-22 +6-DEMETHYLSTERIGMATOCYSTIN InChIKey RQQOEIJLJPCYJR-BWKAKNAASA-N Marvin 26.1 7 2026-09-22 +6-DEOXY-D-GLUCOSE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +6-DEOXY-D-GLUCOSE InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +6-DEOXY-D-GLUCOSE InChIKey PNNNRSAQSRJVSB-FSIIMWSLSA-N Marvin 26.1 7 2026-09-22 +6-Dimethylallyladenosine37-tRNAs SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +6-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H61O9R 0 Marvin 26.1 7 2026-09-22 +6-Gly-Glc-Protopanaxatriol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[*] C36H60O9R2 0 Marvin 26.1 7 2026-09-22 +6-H-5-I-2-methylhexanoates SMILE CC(CCC(CO)C(C)=C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +6-H-5-I-2-methylhexanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-11)5-4-8(3)10(12)13/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +6-H-5-I-2-methylhexanoates InChIKey QJXGZJIBSSFJPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +6-HYDROXY-3-HEXENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CCO C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +6-HYDROXY-3-HEXENOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,14-16,20-22,26,35,38-39H,5-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +6-HYDROXY-3-HEXENOYL-COA InChIKey HZHMFZAKYSAIGU-YINSCCIPSA-I Marvin 26.1 7 2026-09-22 +6-HYDROXY-NICOTINATE SMILE Oc1ccc(cn1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +6-HYDROXY-NICOTINATE InChI InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +6-HYDROXY-NICOTINATE InChIKey BLHCMGRVFXRYRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCCCC1O C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h5,13-14,16-17,20-22,26,36,38-39H,3-4,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +6-HYDROXYCYCLOHEX-1-ENE-1-CARBONYL-COA InChIKey WBCJUEJWJADAGR-CRVKRRNDSA-I Marvin 26.1 7 2026-09-22 +6-HYDROXYHEXAN-6-OLIDE SMILE OC1CCCCC(=O)O1 C6H10O3 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYHEXAN-6-OLIDE InChI InChI=1S/C6H10O3/c7-5-3-1-2-4-6(8)9-5/h5,7H,1-4H2 C6H10O3 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYHEXAN-6-OLIDE InChIKey FXIBGWAZMBWMLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6-HYDROXYMELLEIN SMILE C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYMELLEIN InChI InChI=1S/C10H10O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h3-5,11-12H,2H2,1H3/t5-/m1/s1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYMELLEIN InChIKey DHLPMLVSBRRUGA-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +6-HYDROXYPROTOPINE SMILE CN1Cc2c3OCOc3ccc2CC(=O)c2cc3OCOc3cc2CC1O C20H19NO6 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYPROTOPINE InChI InChI=1S/C20H19NO6/c1-21-8-14-11(2-3-16-20(14)27-10-24-16)4-15(22)13-7-18-17(25-9-26-18)5-12(13)6-19(21)23/h2-3,5,7,19,23H,4,6,8-10H2,1H3 C20H19NO6 0 Marvin 26.1 7 2026-09-22 +6-HYDROXYPROTOPINE InChIKey QRZCXUNTBXMAPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6-Hydroxy-3-isopropenylheptanoates SMILE CC(O)CCC(CC([O-])=O)C(C)=C C10H17O3 -1 Marvin 26.1 7 2026-09-22 +6-Hydroxy-3-isopropenylheptanoates InChI InChI=1S/C10H18O3/c1-7(2)9(6-10(12)13)5-4-8(3)11/h8-9,11H,1,4-6H2,2-3H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +6-Hydroxy-3-isopropenylheptanoates InChIKey NQYDFAGFKCSWGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +6-Hydroxy-37-dimethyloctanoate SMILE CC(C)C(O)CCC(C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +6-Hydroxy-37-dimethyloctanoate InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +6-Hydroxy-37-dimethyloctanoate InChIKey IQBGVZDRJBTLDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +6-Hydroxy-Purine-Nucleotides SMILE OC1C(COP([O-])([O-])=O)OC(C1O)n1cnc2c(O)ncnc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +6-Hydroxy-Purine-Nucleotides InChI InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +6-Hydroxy-Purine-Nucleotides InChIKey GRSZFWQUAKGDAV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +6-KESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +6-KESTOSE InChI InChI=1S/C18H32O16/c19-1-6-9(23)12(26)13(27)16(31-6)34-18(5-22)15(29)11(25)8(33-18)3-30-17(4-21)14(28)10(24)7(2-20)32-17/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +6-KESTOSE InChIKey ODEHMIGXGLNAKK-OESPXIITSA-N Marvin 26.1 7 2026-09-22 +6-LACTOYL-5678-TETRAHYDROPTERIN SMILE C[C@H](O)C(=O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +6-LACTOYL-5678-TETRAHYDROPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,12,15H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +6-LACTOYL-5678-TETRAHYDROPTERIN InChIKey HKCYZTKHPLJZDR-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +6-METHOXYMELLEIN SMILE COc1cc(O)c2C(=O)O[C@H](C)Cc2c1 C11H12O4 0 Marvin 26.1 7 2026-09-22 +6-METHOXYMELLEIN InChI InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3/t6-/m1/s1 C11H12O4 0 Marvin 26.1 7 2026-09-22 +6-METHOXYMELLEIN InChIKey AIFNAMVERSBWPS-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +6-METHYL-INDOLE SMILE Cc1ccc2cc[nH]c2c1 C9H9N 0 Marvin 26.1 7 2026-09-22 +6-METHYL-INDOLE InChI InChI=1S/C9H9N/c1-7-2-3-8-4-5-10-9(8)6-7/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-22 +6-METHYL-INDOLE InChIKey ONYNOPPOVKYGRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +6-Methyl-3-Oxoheptanoyl-ACP SMILE CC(C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +6-Methyl-3-Oxooctanoyl-ACP SMILE CC[C@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +6-Methyl-Hept-2-enoyl-ACPs SMILE CC(C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +6-Methyl-Oct-2-enoyl-ACPs SMILE CC[C@H](C)CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 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InChI InChI=1S/C16H18N2O9S/c1-7(19)27-5-8-6-28-14-11(13(22)18(14)12(8)16(25)26)17-10(21)4-2-3-9(20)15(23)24/h11,14H,2-6H2,1H3,(H,17,21)(H,23,24)(H,25,26)/p-3/t11-,14-/m1/s1 C16H15N2O9S -3 Marvin 26.1 7 2026-09-22 +7-5-CARBOXYL-5-OXOPENTANYL-AMINOCEPHAL InChIKey UKRMDFPJXIVYCZ-BXUZGUMPSA-K Marvin 26.1 7 2026-09-22 +7-7-Dichloro-3-OH-2-Me-Octanoyl-HctD SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40Cl2N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +7-8-DIHYDROPTEROATE SMILE [O-]C(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-22 +7-8-DIHYDROPTEROATE InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)/p-1 C14H13N6O3 -1 Marvin 26.1 7 2026-09-22 +7-8-DIHYDROPTEROATE InChIKey WBFYVDCHGVNRBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +7-8-Dihydroneopterins SMILE OCC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +7-8-Dihydroneopterins InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18) C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +7-8-Dihydroneopterins InChIKey YQIFAMYNGGOTFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7-8-Dihydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)C(O)CCCCC[*] C27H49N3O11PR3S 0 Marvin 26.1 7 2026-09-22 +7-8-Dimethylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)c(C)ccc2C1=O C18H19O2R 0 Marvin 26.1 7 2026-09-22 +7-ALPHA27-DIHYDROXYCHOLESTEROL SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +7-ALPHA27-DIHYDROXYCHOLESTEROL InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15,17-18,20-25,28-30H,5-14,16H2,1-4H3/t17-,18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +7-ALPHA27-DIHYDROXYCHOLESTEROL InChIKey RXMHNAKZMGJANZ-GNENNHQYSA-N Marvin 26.1 7 2026-09-22 +7-AMINOMETHYL-7-DEAZAGUANINE SMILE [NH3+]Cc1c[nH]c2[N-]C(=[NH2+])N=C(O)c12 C7H10N5O 1 Marvin 26.1 7 2026-09-22 +7-AMINOMETHYL-7-DEAZAGUANINE InChI InChI=1S/C7H8N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H3-,9,10,11,12,13)/q-1/p+2 C7H11N5O 2 Marvin 26.1 7 2026-09-22 +7-AMINOMETHYL-7-DEAZAGUANINE InChIKey MHWFBTMOILMDOD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +7-Beta-Hydroxysteroids SMILE CC12CCC3C(C1CCC2[*])[C@@H](O)CC1CCCCC31C C19H31OR 0 Marvin 26.1 7 2026-09-22 +7-CYANO-7-DEAZAGUANINE SMILE [O-]C1=NC(=[NH2+])[N-]c2[nH]cc(C#N)c12 C7H4N5O -1 Marvin 26.1 7 2026-09-22 +7-CYANO-7-DEAZAGUANINE InChI InChI=1S/C7H4N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H3-,9,10,11,12,13)/q-1 C7H5N5O 0 Marvin 26.1 7 2026-09-22 +7-CYANO-7-DEAZAGUANINE InChIKey YSLYSRKSKMAALP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7-DEOXYLOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)CC[C@H]12 C17H26O9 0 Marvin 26.1 7 2026-09-22 +7-DEOXYLOGANIN InChI InChI=1S/C17H26O9/c1-7-3-4-8-9(15(22)23-2)6-24-16(11(7)8)26-17-14(21)13(20)12(19)10(5-18)25-17/h6-8,10-14,16-21H,3-5H2,1-2H3/t7-,8+,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O9 0 Marvin 26.1 7 2026-09-22 +7-DEOXYLOGANIN InChIKey KMHXLGLJTQHEIM-OUEWTLASSA-N Marvin 26.1 7 2026-09-22 +7-Deazapurines SMILE c1cc2cnc[nH]c2n1 C6H5N3 0 Marvin 26.1 7 2026-09-22 +7-Deazapurines InChI InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h1-4H,(H,7,8,9) C6H5N3 0 Marvin 26.1 7 2026-09-22 +7-Deazapurines InChIKey JJTNLWSCFYERCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +7-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(23)19-16-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,18,21,23H,2,5,8,11,17,19-20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +7-HDoHE InChIKey OZXAIGIRPOOJTI-XJAVJPOHSA-M Marvin 26.1 7 2026-09-22 +7-HETE SMILE CCCCC\C=C/C\C=C/C\C=C/C(O)\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +7-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-13-16-19(21)17-14-12-15-18-20(22)23/h6-7,9-10,13-14,16-17,19,21H,2-5,8,11-12,15,18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13-,17-14- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +7-HETE InChIKey RXLAEFPIBOZBTL-UNXCDKAXSA-M Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID SMILE Oc1cccc2C(CC([O-])=O)C([O-])=[NH+]c12 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChI InChI=1S/C10H9NO4/c12-7-3-1-2-5-6(4-8(13)14)10(15)11-9(5)7/h1-3,6,12H,4H2,(H,11,15)(H,13,14)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID InChIKey RBODBEHKWJZUBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO SMILE OC[C@H]1O[C@@H](Oc2cccc3C(CC([O-])=O)C([O-])=[NH+]c23)[C@H](O)[C@@H](O)[C@@H]1O C16H18NO9 -1 Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChI InChI=1S/C16H19NO9/c18-5-9-12(21)13(22)14(23)16(26-9)25-8-3-1-2-6-7(4-10(19)20)15(24)17-11(6)8/h1-3,7,9,12-14,16,18,21-23H,4-5H2,(H,17,24)(H,19,20)/p-1/t7?,9-,12-,13+,14-,16-/m1/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-22 +7-HYDROXY-2-OXINDOLE-3-ACETIC-ACID-GLUCO InChIKey GJXGLYODFWLYHO-PNNKGAHQSA-M Marvin 26.1 7 2026-09-22 +7-Hydroxyacyl-acyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC(O)CCCCCC[*] C27H49N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +7-METHYL-3-OXOOCTANOYL-COA SMILE CC(C)CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +7-METHYL-3-OXOOCTANOYL-COA InChI InChI=1S/C30H50N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h15-17,19,23-25,29,41-42H,5-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +7-METHYL-3-OXOOCTANOYL-COA InChIKey VAMSVBPIVXQTFY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +7-METHYLGUANOSINE-5-PHOSPHATE SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H14N5O8P -2 Marvin 26.1 7 2026-09-22 +7-METHYLGUANOSINE-5-PHOSPHATE InChI InChI=1S/C11H16N5O8P/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(24-10)2-23-25(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H4-,12,13,14,19,20,21,22)/p-2/t4-,6-,7-,10-/m1/s1 C11H14N5O8P -2 Marvin 26.1 7 2026-09-22 +7-METHYLGUANOSINE-5-PHOSPHATE InChIKey AOKQNZVJJXPUQA-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +7-METHYLGUANOSINE-ETCETERA-POLYNUCLEOTID SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C11H15N5O14P3R -2 Marvin 26.1 7 2026-09-22 +7-METHYLXANTHINE SMILE Cn1cnc2nc(O)nc(O)c12 C6H6N4O2 0 Marvin 26.1 7 2026-09-22 +7-METHYLXANTHINE InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) C6H6N4O2 0 Marvin 26.1 7 2026-09-22 +7-METHYLXANTHINE InChIKey PFWLFWPASULGAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7-METHYLXANTHOSINE SMILE C[n+]1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc([O-])[nH+]c([O-])c12 C11H14N4O6 0 Marvin 26.1 7 2026-09-22 +7-METHYLXANTHOSINE InChI InChI=1S/C11H14N4O6/c1-14-3-15(8-5(14)9(19)13-11(20)12-8)10-7(18)6(17)4(2-16)21-10/h3-4,6-7,10,16-18H,2H2,1H3,(H-,12,13,19,20)/t4-,6-,7-,10-/m1/s1 C11H14N4O6 0 Marvin 26.1 7 2026-09-22 +7-METHYLXANTHOSINE InChIKey SYPRQIWERSQQNL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +7-Methyl-3-Oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +7-Methyl-Oct-2-enoyl-ACPs SMILE CC(C)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +7-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2cc(C)ccc2C1=O C16H15O2R 0 Marvin 26.1 7 2026-09-22 +7-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2cc(C)ccc2C1=O C17H17O2R 0 Marvin 26.1 7 2026-09-22 +7-Methyloctanoyl-ACPs SMILE CC(C)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +7-O-ACETYLSALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1OC(C)=O C21H26NO5 1 Marvin 26.1 7 2026-09-22 +7-O-ACETYLSALUTARIDINOL InChI InChI=1S/C21H25NO5/c1-12(23)27-17-10-14-15-9-13-5-6-16(25-3)20(24)19(13)21(14,7-8-22(15)2)11-18(17)26-4/h5-6,10-11,15,17,24H,7-9H2,1-4H3/p+1/t15-,17?,21+/m1/s1 C21H26NO5 1 Marvin 26.1 7 2026-09-22 +7-O-ACETYLSALUTARIDINOL InChIKey DNOMLUPMYHAJIY-RXNCWWASSA-O Marvin 26.1 7 2026-09-22 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O C26H27O14 -1 Marvin 26.1 7 2026-09-22 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChI InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/p-1/t18-,20-,21+,22-,23+,24-,25-,26-/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-22 +7-O-BETA-D-APIOFURANOSYL-12-BETA-D-GLU InChIKey NTDLXWMIWOECHG-WJIQGHJMSA-M Marvin 26.1 7 2026-09-22 +7-O-METHYLLUTEONE SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CC=C(C)C)c1ccc(O)cc1O C21H19O6 -1 Marvin 26.1 7 2026-09-22 +7-O-METHYLLUTEONE InChI InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3/p-1 C21H19O6 -1 Marvin 26.1 7 2026-09-22 +7-O-METHYLLUTEONE InChIKey AZPLXDBZIQMMMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)c1ccc(O)cc1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-16(38-2)8-14(32)18-13(31)7-15(40-25(18)19)11-3-5-12(30)6-4-11/h3-8,10,17,20-24,26-30,32-37H,9H2,1-2H3/p-1/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +7-O-METHYLVITEXIN-2-O-B-L-RHAMNOSIDE InChIKey HFUYHHROXLKXRR-FKTIEMRLSA-M Marvin 26.1 7 2026-09-22 +7-O-PHOSPHOHYGROMYCIN-B SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +7-O-PHOSPHOHYGROMYCIN-B InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +7-O-PHOSPHOHYGROMYCIN-B InChIKey DDJWTKQJOKVHBW-GNNWKVJVSA-O Marvin 26.1 7 2026-09-22 +7-Oxoheptanoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC=O C21H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +7-Oxosteroids SMILE CC12CCC3C(C1CCC2[*])C(=O)CC1CCCCC31C C19H29OR 0 Marvin 26.1 7 2026-09-22 +7-dihydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O6R3 -1 Marvin 26.1 7 2026-09-22 +7-dihydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O6R3 -1 Marvin 26.1 7 2026-09-22 +7-hydroxy-bacteriochlorophyllide-c SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O5R3 -1 Marvin 26.1 7 2026-09-22 +7-hydroxy-bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O5R3 -1 Marvin 26.1 7 2026-09-22 +7-hydroxyisoflavones SMILE Oc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C15H4O3R8 0 Marvin 26.1 7 2026-09-22 +7-hydroxyisoflavonoids SMILE [O-]c1ccc2C(=O)C(=COc2c1)c1ccccc1 C15H9O3 -1 Marvin 26.1 7 2026-09-22 +7-hydroxyisoflavonoids InChI InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H/p-1 C15H9O3 -1 Marvin 26.1 7 2026-09-22 +7-hydroxyisoflavonoids InChIKey WMKOZARWBMFKAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +7-isopropyl-4-methyloxepan-2-ones SMILE CC(C)C1CCC(C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +7-isopropyl-4-methyloxepan-2-ones InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-22 +7-isopropyl-4-methyloxepan-2-ones InChIKey GGAXPLCKKANQED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +7-methoxyisoflavones SMILE COc1c([*])c([*])c2C(=O)C(C([*])Oc2c1[*])c1cc([*])c([*])c([*])c1[*] C16H6O3R8 0 Marvin 26.1 7 2026-09-22 +7-methyl-3-oxooctanoyl-ACP SMILE CC(C)CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +78-DIHYDROXYCOUMARIN SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-22 +78-DIHYDROXYCOUMARIN InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-22 +78-DIHYDROXYCOUMARIN InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +78-Dihydropteridines SMILE NC1=NC2=C(N=C(CN2)C(O)C(O)C[*])C(=O)N1 C9H12N5O3R 0 Marvin 26.1 7 2026-09-22 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +7E9E11Z14Z-5S6R-6-CYSTEIN-S-YL InChIKey OTZRAYGBFWZKMX-FRFVZSDQSA-M Marvin 26.1 7 2026-09-22 +7Z-3-oxo-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +7Z-hexadec-7-enoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8-15-DiHETE SMILE CCCCCC(O)\C=C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-15-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-8-13-18(21)14-9-4-5-10-15-19(22)16-11-6-7-12-17-20(23)24/h4-6,9-11,14-15,18-19,21-22H,2-3,7-8,12-13,16-17H2,1H3,(H,23,24)/p-1/b5-4-,11-6-,14-9+,15-10+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-15-DiHETE InChIKey NNPWRKSGORGTIM-RCDCWWQHSA-M Marvin 26.1 7 2026-09-22 +8-20-DiHETE SMILE OCCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-20-DiHETE InChI InChI=1S/C20H32O4/c21-18-14-10-6-4-2-1-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h1-2,5,7-8,11-12,15,19,21-22H,3-4,6,9-10,13-14,16-18H2,(H,23,24)/p-1/b2-1-,7-5-,12-8-,15-11+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-20-DiHETE InChIKey AEHUQHOABRTKBQ-CXUYTRDMSA-M Marvin 26.1 7 2026-09-22 +8-9-DiHETE SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-9-DiHETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,12-9-,13-10- C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-9-DiHETE InChIKey NXFSSCYFERVGJQ-JJUYGIQRSA-M Marvin 26.1 7 2026-09-22 +8-9-DiHETrE SMILE CCCCC\C=C/C\C=C/CC(O)C(O)C\C=C/CCCC([O-])=O C20H33O4 -1 Marvin 26.1 7 2026-09-22 +8-9-DiHETrE InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-12-15-18(21)19(22)16-13-10-11-14-17-20(23)24/h6-7,9-10,12-13,18-19,21-22H,2-5,8,11,14-17H2,1H3,(H,23,24)/p-1/b7-6-,12-9-,13-10- C20H33O4 -1 Marvin 26.1 7 2026-09-22 +8-9-DiHETrE InChIKey DCJBINATHQHPKO-TYAUOURKSA-M Marvin 26.1 7 2026-09-22 +8-AMINO-7-OXONONANOATE SMILE C[C@H]([NH3+])C(=O)CCCCCC([O-])=O C9H17NO3 0 Marvin 26.1 7 2026-09-22 +8-AMINO-7-OXONONANOATE InChI InChI=1S/C9H17NO3/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7H,2-6,10H2,1H3,(H,12,13)/t7-/m0/s1 C9H17NO3 0 Marvin 26.1 7 2026-09-22 +8-AMINO-7-OXONONANOATE InChIKey GUAHPAJOXVYFON-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +8-APO-BETA-CAROTENOL SMILE C\C(CO)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C30H42O 0 Marvin 26.1 7 2026-09-22 +8-APO-BETA-CAROTENOL InChI InChI=1S/C30H42O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,31H,12,19,22-23H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+ C30H42O 0 Marvin 26.1 7 2026-09-22 +8-APO-BETA-CAROTENOL InChIKey YKSARTKNUYWHKA-DOKBYWHISA-N Marvin 26.1 7 2026-09-22 +8-C-glucosyl-flavone SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc(O)c2C(=O)C([*])=C(Oc12)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9R6 -1 Marvin 26.1 7 2026-09-22 +8-HDoHE SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +8-HDoHE InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21(23)19-16-13-14-17-20-22(24)25/h3-4,6-7,9-10,12-16,19,21,23H,2,5,8,11,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,10-9-,14-13-,15-12-,19-16+ C22H31O3 -1 Marvin 26.1 7 2026-09-22 +8-HDoHE InChIKey ZHBVYDMSPDDAKE-VTIZNUJUSA-M Marvin 26.1 7 2026-09-22 +8-HEPE SMILE CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +8-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,10-9-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +8-HEPE InChIKey WLOUCHKFBGGNEB-GXIKJMEPSA-M Marvin 26.1 7 2026-09-22 +8-HETE SMILE CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +8-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +8-HETE InChIKey NLUNAYAEIJYXRB-HEJOTXCHSA-M Marvin 26.1 7 2026-09-22 +8-HETrE SMILE CCCCC\C=C/C\C=C/C=C/C(O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +8-HETrE InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+ C20H33O3 -1 Marvin 26.1 7 2026-09-22 +8-HETrE InChIKey SKIQVURLERJJCK-SFULQBOPSA-M Marvin 26.1 7 2026-09-22 +8-HPETE SMILE CCCCC\C=C/C\C=C/C=C/C(C\C=C/CCCC([O-])=O)OO C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-13-16-19(24-23)17-14-11-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,14-11-,16-13+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +8-HPETE InChIKey QQUFCXFFOZDXLA-HEJOTXCHSA-M Marvin 26.1 7 2026-09-22 +8-HPODE SMILE CCCCC\C=C/C\C=C/C(CCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-22 +8-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-11-14-17(22-21)15-12-9-10-13-16-18(19)20/h6-7,11,14,17,21H,2-5,8-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b7-6-,14-11- C18H31O4 -1 Marvin 26.1 7 2026-09-22 +8-HPODE InChIKey RGJSGXNKRWWCOQ-BKIWZHBDSA-M Marvin 26.1 7 2026-09-22 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-HYDROXYDEOXYGUANOSINE-5-TRIPHOSPHAT InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +8-HYDROXYQUINOLINE SMILE Oc1cccc2cccnc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +8-HYDROXYQUINOLINE InChI InChI=1S/C9H7NO/c11-8-5-1-3-7-4-2-6-10-9(7)8/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-22 +8-HYDROXYQUINOLINE InChIKey MCJGNVYPOGVAJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +8-Hydroxyfurocoumarins SMILE Oc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C11HO4R5 0 Marvin 26.1 7 2026-09-22 +8-Methoxyfurocoumarins SMILE COc1c2OC(=O)C([*])=C([*])c2c([*])c2c([*])c([*])oc12 C12H3O4R5 0 Marvin 26.1 7 2026-09-22 +8-Methyl-3-Oxo-Decanoyl-ACPs SMILE CC[C@H](C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +8-Methyl-3-Oxononanoyl-ACPs SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +8-Methyl-Dec-2-enoyl-ACPs SMILE CC[C@H](C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8-Methyl-Non-2-enoyl-ACPs SMILE CC(C)CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8-Methyldecanoyl-ACPs SMILE CC[C@H](C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8-Methyldemethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2c(C)cccc2C1=O C16H15O2R 0 Marvin 26.1 7 2026-09-22 +8-Methylmenaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2c(C)cccc2C1=O C17H17O2R 0 Marvin 26.1 7 2026-09-22 +8-Methylnonanoyl-ACPs SMILE CC(C)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +8-OXOCOFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C=[NH+]CC2=O C11H14N4O5 0 Marvin 26.1 7 2026-09-22 +8-OXOCOFORMYCIN InChI InChI=1S/C11H14N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-4,6,8-9,11,16,18-19H,1-2H2,(H,12,13,17)/t6-,8-,9-,11-/m1/s1 C11H14N4O5 0 Marvin 26.1 7 2026-09-22 +8-OXOCOFORMYCIN InChIKey KTJBZZQXMDSXRU-PNHWDRBUSA-N Marvin 26.1 7 2026-09-22 +8-Oxo-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-Oxo-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-Oxo-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +8-SELENO-OCTANOATE SMILE [O-]C(=O)CCCCCCC[SeH] C8H15O2Se -1 Marvin 26.1 7 2026-09-22 +8-SELENO-OCTANOATE InChI InChI=1S/C8H16O2Se/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2Se -1 Marvin 26.1 7 2026-09-22 +8-SELENO-OCTANOATE InChIKey ACMOVNIKRZBUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +8-THIO-OCTANOATE SMILE [O-]C(=O)CCCCCCCS C8H15O2S -1 Marvin 26.1 7 2026-09-22 +8-THIO-OCTANOATE InChI InChI=1S/C8H16O2S/c9-8(10)6-4-2-1-3-5-7-11/h11H,1-7H2,(H,9,10)/p-1 C8H15O2S -1 Marvin 26.1 7 2026-09-22 +8-THIO-OCTANOATE InChIKey FYEMIKRWWMYBFG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +8-hydroxy-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +8-hydroxy-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +8-hydroxy-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +8-hydroxy-dGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-hydroxy-dGTP InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +8-hydroxy-dGTP InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +8-methyl-3-oxononanoyl-ACP SMILE CC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +8-oxo-dADP SMILE Nc1ncnc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O3)c(O)nc12 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +8-oxo-dADP InChI InChI=1S/C10H15N5O10P2/c11-8-7-9(13-3-12-8)15(10(17)14-7)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H,14,17)(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,5+,6+/m0/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +8-oxo-dADP InChIKey FEPFWQCDWZFLGY-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +8C-Glc-2-hydroxyeriodictyol SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)c(O)c2)c1O C21H22O12 0 Marvin 26.1 7 2026-09-22 +8C-Glc-2-hydroxyeriodictyol InChI InChI=1S/C21H22O12/c22-6-14-17(29)19(31)20(32)21(33-14)16-13(28)5-12(27)15(18(16)30)11(26)4-9(24)7-1-2-8(23)10(25)3-7/h1-3,5,14,17,19-23,25,27-32H,4,6H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O12 0 Marvin 26.1 7 2026-09-22 +8C-Glc-2-hydroxyeriodictyol InChIKey XAPBOCJASKMWEF-VJXVFPJBSA-N Marvin 26.1 7 2026-09-22 +8FE-7S SMILE [*]S1[Fe]23S4[Fe](S5[Fe]([*])([*])S2[Fe]45[*])S([*])[Fe]24S5[Fe]6([*])S7[Fe]5([*])S32[Fe]17S46 H8Fe8R7S9 0 Marvin 26.1 7 2026-09-22 +9--OR-1016-DIHYDROXYPALMITATE SMILE OCCCCCCC(O)CCCCCCCCC([O-])=O C16H31O4 -1 Marvin 26.1 7 2026-09-22 +9--OR-1016-DIHYDROXYPALMITATE InChI InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)/p-1 C16H31O4 -1 Marvin 26.1 7 2026-09-22 +9--OR-1016-DIHYDROXYPALMITATE InChIKey VJZBXAQGWLMYMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +9-CIS11-TRANS-OCTADECADIENOATE SMILE CCCCCC\C=C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-22 +9-CIS11-TRANS-OCTADECADIENOATE InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/p-1/b8-7+,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-22 +9-CIS11-TRANS-OCTADECADIENOATE InChIKey JBYXPOFIGCOSSB-GOJKSUSPSA-M Marvin 26.1 7 2026-09-22 +9-Decenoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC=C C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +9-Decynoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC#C C24H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +9-HEPE SMILE CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +9-HEPE InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,17,19,21H,2,5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b4-3-,7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +9-HEPE InChIKey OXOPDAZWPWFJEW-IMCWFPBLSA-M Marvin 26.1 7 2026-09-22 +9-HETE SMILE CCCCC\C=C/C\C=C/CC(O)\C=C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +9-HETE InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17,19,21H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O3 -1 Marvin 26.1 7 2026-09-22 +9-HETE InChIKey KATOYYZUTNAWSA-OIZRIKEUSA-M Marvin 26.1 7 2026-09-22 +9-HODE SMILE CCCCC\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +9-HODE InChI InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+ C18H31O3 -1 Marvin 26.1 7 2026-09-22 +9-HODE InChIKey NPDSHTNEKLQQIJ-ZJHFMPGASA-M Marvin 26.1 7 2026-09-22 +9-HOTrE SMILE CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +9-HOTrE InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +9-HOTrE InChIKey RIGGEAZDTKMXSI-CUHSZNQNSA-M Marvin 26.1 7 2026-09-22 +9-HPETE SMILE CCCCC\C=C/C\C=C/CC(OO)\C=C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +9-HPETE InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-10-13-16-19(24-23)17-14-11-9-12-15-18-20(21)22/h6-7,9-11,13-14,17,19,23H,2-5,8,12,15-16,18H2,1H3,(H,21,22)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H31O4 -1 Marvin 26.1 7 2026-09-22 +9-HPETE InChIKey LIYCOTUUWOESJK-OIZRIKEUSA-M Marvin 26.1 7 2026-09-22 +9-HPODE SMILE CCCCC\C=C/C=C/C(CCCCCCCC([O-])=O)OO C18H31O4 -1 Marvin 26.1 7 2026-09-22 +9-HPODE InChI InChI=1S/C18H32O4/c1-2-3-4-5-6-8-11-14-17(22-21)15-12-9-7-10-13-16-18(19)20/h6,8,11,14,17,21H,2-5,7,9-10,12-13,15-16H2,1H3,(H,19,20)/p-1/b8-6-,14-11+ C18H31O4 -1 Marvin 26.1 7 2026-09-22 +9-HPODE InChIKey JGUNZIWGNMQSBM-ZJHFMPGASA-M Marvin 26.1 7 2026-09-22 +9-Hydroxynonanoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCO C23H42N3O10PR2S 0 Marvin 26.1 7 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UBPVOHPZRZIJHM-WOUKDFQISA-N Marvin 26.1 7 2026-09-22 +ACIFLUORFEN SMILE [O-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+]([O-])=O C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-22 +ACIFLUORFEN InChI InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)/p-1 C14H6ClF3NO5 -1 Marvin 26.1 7 2026-09-22 +ACIFLUORFEN InChIKey NUFNQYOELLVIPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ACP-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ACROLEIN SMILE C=CC=O C3H4O 0 Marvin 26.1 7 2026-09-22 +ACROLEIN InChI InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2 C3H4O 0 Marvin 26.1 7 2026-09-22 +ACROLEIN InChIKey HGINCPLSRVDWNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ACRYLAMIDE SMILE OC(=[NH2+])C=C C3H6NO 1 Marvin 26.1 7 2026-09-22 +ACRYLAMIDE InChI InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)/p+1 C3H6NO 1 Marvin 26.1 7 2026-09-22 +ACRYLAMIDE InChIKey HRPVXLWXLXDGHG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ACRYLATE SMILE [O-]C(=O)C=C C3H3O2 -1 Marvin 26.1 7 2026-09-22 +ACRYLATE InChI InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)/p-1 C3H3O2 -1 Marvin 26.1 7 2026-09-22 +ACRYLATE InChIKey NIXOWILDQLNWCW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ACRYLONITRILE SMILE C=CC#N C3H3N 0 Marvin 26.1 7 2026-09-22 +ACRYLONITRILE InChI InChI=1S/C3H3N/c1-2-3-4/h2H,1H2 C3H3N 0 Marvin 26.1 7 2026-09-22 +ACRYLONITRILE InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ACRYLYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=C C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ACRYLYL-COA InChI InChI=1S/C24H38N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h4,11-13,17-19,23,34-35H,1,5-10H2,2-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ACRYLYL-COA InChIKey POODSGUMUCVRTR-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +ACTINOMYCIN SMILE CC1=C2Oc3c(C)ccc(C(=O)N[*])c3N=C2C(C(=O)N[*])=C(N)C1=O C16H12N4O4R2 0 Marvin 26.1 7 2026-09-22 +ACTINOMYCIN-D SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C62H83N12O16 -3 Marvin 26.1 7 2026-09-22 +ACTINOMYCIN-D InChI InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/p-3/t33-,34-,36+,37+,42-,43-,44+,45+,48+,49+/m1/s1 C62H83N12O16 -3 Marvin 26.1 7 2026-09-22 +ACTINOMYCIN-D InChIKey RJURFGZVJUQBHK-IIXSONLDSA-K Marvin 26.1 7 2026-09-22 +ACTINOMYCINIC-MONOLACTONE SMILE CC(C)[C@@H](N=C([O-])[C@H](N=C([O-])C1=C(N)C(=O)C(C)=C2Oc3c(C)ccc(C(O)=N[C@H]4[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]5CCCN5C(=O)[C@H](N=C4[O-])C(C)C)c3N=C12)C(C)O)C(=O)N1CCC[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C([O-])=O C62H84N12O17 -4 Marvin 26.1 7 2026-09-22 +ACTINOMYCINIC-MONOLACTONE InChI InChI=1S/C62H88N12O17/c1-27(2)42(59(85)73-23-17-19-36(73)57(83)69(13)25-38(76)71(15)48(29(5)6)61(87)88)65-55(81)44(33(11)75)67-54(80)40-41(63)50(78)32(10)52-47(40)64-46-35(22-21-31(9)51(46)91-52)53(79)68-45-34(12)90-62(89)49(30(7)8)72(16)39(77)26-70(14)58(84)37-20-18-24-74(37)60(86)43(28(3)4)66-56(45)82/h21-22,27-30,33-34,36-37,42-45,48-49,75H,17-20,23-26,63H2,1-16H3,(H,65,81)(H,66,82)(H,67,80)(H,68,79)(H,87,88)/p-4/t33?,34-,36+,37+,42-,43-,44-,45+,48+,49+/m1/s1 C62H84N12O17 -4 Marvin 26.1 7 2026-09-22 +ACTINOMYCINIC-MONOLACTONE InChIKey RWUXYUFLKBITPJ-SRJGHJCNSA-J Marvin 26.1 7 2026-09-22 +ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +ACYL-SN-GLYCEROL-3P SMILE O[C@H](COC([*])=O)COP([O-])([O-])=O C4H6O7PR -2 Marvin 26.1 7 2026-09-22 +ACYL1-6GALBETA1-3ACYL2GRO SMILE O[C@H]1[C@@H](O)[C@@H](COC([*])=O)O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C12H15O11R3 0 Marvin 26.1 7 2026-09-22 +ACYLCHLORIDE SMILE ClC([*])=O CClOR 0 Marvin 26.1 7 2026-09-22 +ACYLDOLICHOL SMILE C[C@H](CCOC([*])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C81H131O2R 0 Marvin 26.1 7 2026-09-22 +ADENINE SMILE Nc1nc[nH]c2ncnc12 C5H5N5 0 Marvin 26.1 7 2026-09-22 +ADENINE InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) C5H5N5 0 Marvin 26.1 7 2026-09-22 +ADENINE InChIKey GFFGJBXGBJISGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ADENOSINE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H14N5O4 1 Marvin 26.1 7 2026-09-22 +ADENOSINE InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O4 1 Marvin 26.1 7 2026-09-22 +ADENOSINE InChIKey OIRDTQYFTABQOQ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +ADENOSINE-5-CARBOXAMIDE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C([O-])=N C10H12N6O4 0 Marvin 26.1 7 2026-09-22 +ADENOSINE-5-CARBOXAMIDE InChI InChI=1S/C10H12N6O4/c11-7-3-9(14-1-13-7)16(2-15-3)10-5(18)4(17)6(20-10)8(12)19/h1-2,4-6,10,17-18H,(H2,12,19)(H2,11,13,14)/t4-,5+,6-,10+/m0/s1 C10H12N6O4 0 Marvin 26.1 7 2026-09-22 +ADENOSINE-5-CARBOXAMIDE InChIKey BLMHAOGGJQDPLX-LKCKTBJASA-N Marvin 26.1 7 2026-09-22 +ADENOSINE5TRIPHOSPHO5ADENOSINE SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +ADENOSINE5TRIPHOSPHO5ADENOSINE InChI InChI=1S/C20H27N10O16P3/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(43-19)1-41-47(35,36)45-49(39,40)46-48(37,38)42-2-8-12(32)14(34)20(44-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,25)(H2,22,24,26)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O16P3 -2 Marvin 26.1 7 2026-09-22 +ADENOSINE5TRIPHOSPHO5ADENOSINE InChIKey QCICUPZZLIQAPA-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +ADENOSINE_DIPHOSPHATE_RIBOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +ADENOSINE_DIPHOSPHATE_RIBOSE InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +ADENOSINE_DIPHOSPHATE_RIBOSE InChIKey SRNWOUGRCWSEMX-TYASJMOZSA-M Marvin 26.1 7 2026-09-22 +ADENOSYL-HOMO-CYS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +ADENOSYL-HOMO-CYS InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/p+1/t6-,7+,9+,10+,13+/m0/s1 C14H21N6O5S 1 Marvin 26.1 7 2026-09-22 +ADENOSYL-HOMO-CYS InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-22 +ADENOSYL-P4 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +ADENOSYL-P4 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 +ADENOSYL-P4 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN InChI InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59+,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN InChIKey ZIHHMGTYZOSFRC-DOBZORSKSA-M Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN-5-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN-5-P InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN-5-P InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE InChIKey KQZHSHCNBBCLJA-QMUWONGRSA-L Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-GDP SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-GDP InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-GDP InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-P InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-P InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-22 +ADENYLOSUCC SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-22 +ADENYLOSUCC InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/p-4/t5-,6+,9+,10+,13+/m0/s1 C14H14N5O11P -4 Marvin 26.1 7 2026-09-22 +ADENYLOSUCC InChIKey OFBHPPMPBOJXRT-VWJPMABRSA-J Marvin 26.1 7 2026-09-22 +ADIPATE SMILE [O-]C(=O)CCCCC([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-22 +ADIPATE InChI InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-22 +ADIPATE InChIKey WNLRTRBMVRJNCN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +ADP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +ADP InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N5O10P2 -2 Marvin 26.1 7 2026-09-22 +ADP InChIKey XTWYTFMLZFPYCI-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +ADP-Aldoses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2R -1 Marvin 26.1 7 2026-09-22 +ADP-D-GLUCOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +ADP-D-GLUCOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +ADP-D-GLUCOSE InChIKey WFPZSXYXPSUOPY-ROYWQJLOSA-M Marvin 26.1 7 2026-09-22 +ADP-D-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +ADP-D-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +ADP-D-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-FQBROAFUSA-M Marvin 26.1 7 2026-09-22 +ADP-D-ribosyl-nitrogen-reductases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C21H34N9O14P2R2 1 Marvin 26.1 7 2026-09-22 +ADP-L-GLYCERO-D-MANNO-HEPTOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +ADP-L-GLYCERO-D-MANNO-HEPTOSE InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6+,8+,9-,10-,11+,12-,13+,16+,17-/m0/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +ADP-L-GLYCERO-D-MANNO-HEPTOSE InChIKey KMSFWBYFWSKGGR-DTBZDYEHSA-M Marvin 26.1 7 2026-09-22 +ADP-MANNOSE SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +ADP-MANNOSE InChI InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/p-1/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C16H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +ADP-MANNOSE InChIKey WFPZSXYXPSUOPY-RYRBFGMPSA-M Marvin 26.1 7 2026-09-22 +ADP-SUGARS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C10H13N5O10P2R -1 Marvin 26.1 7 2026-09-22 +ADT SMILE [NH2+]=C1NCCCS1 C4H9N2S 1 Marvin 26.1 7 2026-09-22 +ADT InChI InChI=1S/C4H8N2S/c5-4-6-2-1-3-7-4/h1-3H2,(H2,5,6)/p+1 C4H9N2S 1 Marvin 26.1 7 2026-09-22 +ADT InChIKey PQXQEOIFIUJLIE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +AEROBACTIN SMILE CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(C)=O)C([O-])=O)C([O-])=O)C([O-])=O C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +AEROBACTIN InChI InChI=1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/p-5/t15-,16-/m0/s1 C22H31N4O13 -5 Marvin 26.1 7 2026-09-22 +AEROBACTIN InChIKey KDHHWXGBNUCREU-HOTGVXAUSA-I Marvin 26.1 7 2026-09-22 +AG+ SMILE [Ag+] Ag 1 Marvin 26.1 7 2026-09-22 +AG+ InChI InChI=1S/Ag/q+1 Ag 1 Marvin 26.1 7 2026-09-22 +AG+ InChIKey FOIXSVOLVBLSDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AG2SO4 SMILE [Ag+].[Ag+].[O-]S([O-])(=O)=O Ag2O4S 0 Marvin 26.1 7 2026-09-22 +AG2SO4 InChI InChI=1S/2Ag.H2O4S/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2 Ag2O4S 0 Marvin 26.1 7 2026-09-22 +AG2SO4 InChIKey YPNVIBVEFVRZPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +AGARITINE SMILE [NH3+][C@@H](CCC([O-])=NNc1ccc(CO)cc1)C([O-])=O C12H16N3O4 -1 Marvin 26.1 7 2026-09-22 +AGARITINE InChI InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/p-1/t10-/m0/s1 C12H16N3O4 -1 Marvin 26.1 7 2026-09-22 +AGARITINE InChIKey SRSPQXBFDCGXIZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +AGMATHINE SMILE NC(=[NH2+])NCCCC[NH3+] C5H16N4 2 Marvin 26.1 7 2026-09-22 +AGMATHINE InChI InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2 C5H16N4 2 Marvin 26.1 7 2026-09-22 +AGMATHINE InChIKey QYPPJABKJHAVHS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +AICAR SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=N C9H13N4O8P -2 Marvin 26.1 7 2026-09-22 +AICAR InChI InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/p-2/t3-,5-,6-,9-/m1/s1 C9H13N4O8P -2 Marvin 26.1 7 2026-09-22 +AICAR InChIKey NOTGFIUVDGNKRI-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +ALA-GLY InChI InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +ALA-GLY InChIKey CXISPYVYMQWFLE-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +ALA-GLY-ALA-GLY SMILE C[C@H]([NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=NCC([O-])=O C10H15N4O5 -3 Marvin 26.1 7 2026-09-22 +ALA-GLY-ALA-GLY InChI InChI=1S/C10H18N4O5/c1-5(11)9(18)12-3-7(15)14-6(2)10(19)13-4-8(16)17/h5-6H,3-4,11H2,1-2H3,(H,12,18)(H,13,19)(H,14,15)(H,16,17)/p-3/t5-,6-/m0/s1 C10H15N4O5 -3 Marvin 26.1 7 2026-09-22 +ALA-GLY-ALA-GLY InChIKey VWEWCZSUWOEEFM-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +ALA-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ALANYL-POLYGLYCEROLPHOSPHATE SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[*])COP([O-])(=O)O[*] C6H12NO7PR2 0 Marvin 26.1 7 2026-09-22 +ALBENDAZOLE SMILE CCCSc1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O2S 0 Marvin 26.1 7 2026-09-22 +ALBENDAZOLE InChI InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O2S 0 Marvin 26.1 7 2026-09-22 +ALBENDAZOLE InChIKey HXHWSAZORRCQMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALBENDAZOLE-S-OXIDE SMILE CCCS(=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +ALBENDAZOLE-S-OXIDE InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +ALBENDAZOLE-S-OXIDE InChIKey VXTGHWHFYNYFFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALDOSTERONE SMILE C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)[C@H]21)C=O C21H28O5 0 Marvin 26.1 7 2026-09-22 +ALDOSTERONE InChI InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-22 +ALDOSTERONE InChIKey PQSUYGKTWSAVDQ-ZVIOFETBSA-N Marvin 26.1 7 2026-09-22 +ALENDRONATE SMILE [NH3+]CCCC(O)(P(O)([O-])=O)P(O)([O-])=O C4H12NO7P2 -1 Marvin 26.1 7 2026-09-22 +ALENDRONATE InChI InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-1 C4H12NO7P2 -1 Marvin 26.1 7 2026-09-22 +ALENDRONATE InChIKey OGSPWJRAVKPPFI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ALGINATE SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@@H](O[C@H]1O[*])C([O-])=O C30H35O31R2 -5 Marvin 26.1 7 2026-09-22 +ALIZARIN SMILE Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O C14H8O4 0 Marvin 26.1 7 2026-09-22 +ALIZARIN InChI InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H C14H8O4 0 Marvin 26.1 7 2026-09-22 +ALIZARIN InChIKey RGCKGOZRHPZPFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALKYL-CINNAMATE SMILE [*]OC(=O)\C=C\c1ccccc1 C9H7O2R 0 Marvin 26.1 7 2026-09-22 +ALKYL-SN-GLYCERO-PHOSPHOETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)COC[*] C6H15NO6PR 0 Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21+,33-23+,34-25+,35-27+ C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEPTAPRENYL-DIPHOSPHATE InChIKey LSJLEXWXRKTZAJ-YUIIPXGZSA-K Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19+,29-21+,30-23+ C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-HEXAPRENYL-DIPHOSPHATE InChIKey NGFSMHKFTZROKJ-MMSZMYIBSA-K Marvin 26.1 7 2026-09-22 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19+ C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +ALL-TRANS-PENTAPRENYL-DIPHOSPHATE InChIKey JMVSBFJBMXQNJW-GIXZANJISA-K Marvin 26.1 7 2026-09-22 +ALLANTOATE SMILE [O-]C(=[NH2+])NC(NC([O-])=[NH2+])C([O-])=O C4H7N4O4 -1 Marvin 26.1 7 2026-09-22 +ALLANTOATE InChI InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)/p-1 C4H7N4O4 -1 Marvin 26.1 7 2026-09-22 +ALLANTOATE InChIKey NUCLJNSWZCHRKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ALLANTOIN SMILE [O-]C(=[NH2+])NC1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +ALLANTOIN InChIKey POJWUDADGALRAB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ALLO-THR SMILE CC(O)C([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +ALLO-THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +ALLO-THR InChIKey AYFVYJQAPQTCCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALLOCRYPTOPINE SMILE COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC C21H23NO5 0 Marvin 26.1 7 2026-09-22 +ALLOCRYPTOPINE InChI InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 C21H23NO5 0 Marvin 26.1 7 2026-09-22 +ALLOCRYPTOPINE InChIKey HYBRYAPKQCZIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALLOLACTOSE SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +ALLOLACTOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +ALLOLACTOSE InChIKey DLRVVLDZNNYCBX-VDGMBKLFSA-N Marvin 26.1 7 2026-09-22 +ALLOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +ALLOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +ALLOSE InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-22 +ALLYL-ALCOHOL SMILE OCC=C C3H6O 0 Marvin 26.1 7 2026-09-22 +ALLYL-ALCOHOL InChI InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2 C3H6O 0 Marvin 26.1 7 2026-09-22 +ALLYL-ALCOHOL InChIKey XXROGKLTLUQVRX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALLYLTHIOUREA SMILE [S-]C(=[NH2+])NCC=C C4H8N2S 0 Marvin 26.1 7 2026-09-22 +ALLYLTHIOUREA InChI InChI=1S/C4H8N2S/c1-2-3-6-4(5)7/h2H,1,3H2,(H3,5,6,7) C4H8N2S 0 Marvin 26.1 7 2026-09-22 +ALLYLTHIOUREA InChIKey HTKFORQRBXIQHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ALLYSINE SMILE [NH3+][C@@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +ALLYSINE InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +ALLYSINE InChIKey GFXYTQPNNXGICT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +ALPHA-6-O-BETA-D-XYLOPYRANOSYL-BETA-D- SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H19O10R 0 Marvin 26.1 7 2026-09-22 +ALPHA-ACIDS SMILE CC(C)=CCC1=C(O)[C@](O)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C17H20O5R -1 Marvin 26.1 7 2026-09-22 +ALPHA-AMINOPHENYL-GLYOXYLATE SMILE Nc1ccccc1C(=O)C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +ALPHA-AMINOPHENYL-GLYOXYLATE InChI InChI=1S/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +ALPHA-AMINOPHENYL-GLYOXYLATE InChIKey MQMWPBBDMIYYMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-22 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +ALPHA-ANDROSTAN-3BETA17BETA-DIOL InChIKey CBMYJHIOYJEBSB-YSZCXEEOSA-N Marvin 26.1 7 2026-09-22 +ALPHA-CYCLOPIAZONATE SMILE C\C([O-])=C1/C(=O)[C@@H]2[C@@H]3[C@@H](Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O C20H19N2O3 -1 Marvin 26.1 7 2026-09-22 +ALPHA-CYCLOPIAZONATE InChI InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/p-1/b14-9-/t12-,16+,17+/m1/s1 C20H19N2O3 -1 Marvin 26.1 7 2026-09-22 +ALPHA-CYCLOPIAZONATE InChIKey CNZIQHGDUXRUJS-PTNHGACKSA-M Marvin 26.1 7 2026-09-22 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO SMILE OC[C@H]1OC2(COC3(CO2)O[C@H](CO)C(O)[C@@H]3O)[C@@H](O)C1O C12H20O10 0 Marvin 26.1 7 2026-09-22 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO InChI InChI=1S/C12H20O10/c13-1-5-7(15)9(17)11(21-5)3-20-12(4-19-11)10(18)8(16)6(2-14)22-12/h5-10,13-18H,1-4H2/t5-,6-,7?,8?,9+,10+,11?,12?/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-22 +ALPHA-D-FRUCTOFURANOSE-BETA-D-FRUCTO InChIKey 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OC[C@H]1O[C@H](O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE InChI InChI=1S/C9H17O12P/c10-1-3-5(11)6(12)7(13)9(20-3)21-4(8(14)15)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9-/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +ALPHA-D-MANNOSYL-3-PHOSPHOGLYCERATE InChIKey RJDBNSZFZDWPFL-SAYMMRJXSA-K Marvin 26.1 7 2026-09-22 +ALPHA-D-MANNOSYLCHITOBIO SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C102H166N2O22P2 -4 Marvin 26.1 7 2026-09-22 +ALPHA-D-MANNOSYLCHITOBIO InChI 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InChI=1S/C6H9N3O4P/c1-4-8-2-5(6(7)9-4)3-13-14(10,11)12/h2H,3H2,1H3,(H3-,7,8,9,10,11,12)/q-1/p-1 C6H8N3O4P -2 Marvin 26.1 7 2026-09-22 +AMINO-HYDROXYMETHYL-METHYL-PYR-P InChIKey SSWDVESQMBHOQT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP SMILE CC1=NC=C(COP([O-])(=O)OP([O-])([O-])=O)C(=[NH2+])[N-]1 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChI InChI=1S/C6H10N3O7P2/c1-4-8-2-5(6(7)9-4)3-15-18(13,14)16-17(10,11)12/h2H,3H2,1H3,(H4-,7,8,9,10,11,12,13,14)/q-1/p-2 C6H8N3O7P2 -3 Marvin 26.1 7 2026-09-22 +AMINO-HYDROXYMETHYL-METHYLPYRIMIDINE-PP InChIKey FOIVWDPDDZCHTH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +AMINO-IMIDAZOLE SMILE Nc1c[nH+]c[nH]1 C3H6N3 1 Marvin 26.1 7 2026-09-22 +AMINO-IMIDAZOLE InChI InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)/p+1 C3H6N3 1 Marvin 26.1 7 2026-09-22 +AMINO-IMIDAZOLE InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE SMILE OCC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChI InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +AMINO-OH-HYDROXYMETHYL-DIHYDROPTERIDINE InChIKey CQQNNQTXUGLUEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AMINO-OXOBUT SMILE CC(=O)[C@H]([NH3+])C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +AMINO-OXOBUT InChI InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-22 +AMINO-OXOBUT InChIKey SAUCHDKDCUROAO-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +AMINO-PARATHION SMILE CCOP(=S)(OCC)Oc1ccc(N)cc1 C10H16NO3PS 0 Marvin 26.1 7 2026-09-22 +AMINO-PARATHION InChI InChI=1S/C10H16NO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3 C10H16NO3PS 0 Marvin 26.1 7 2026-09-22 +AMINO-PARATHION InChIKey XIZOTXGJXSTQDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE SMILE Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO C9H16N4O6 0 Marvin 26.1 7 2026-09-22 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChI InChI=1S/C9H16N4O6/c10-5-7(12-9(19)13-8(5)18)11-1-3(15)6(17)4(16)2-14/h3-4,6,14-17H,1-2,10H2,(H3,11,12,13,18,19)/t3-,4+,6-/m0/s1 C9H16N4O6 0 Marvin 26.1 7 2026-09-22 +AMINO-RIBOSYLAMINO-1H-3H-PYR-DIONE InChIKey XKQZIXVJVUPORE-RPDRRWSUSA-N Marvin 26.1 7 2026-09-22 +AMINOACYL-PHOSPHATIDYLGLYCEROL SMILE [NH3+][C@@H]([*])C(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C10H15NO11PR3 0 Marvin 26.1 7 2026-09-22 +AMINOBUT-CPD SMILE [NH3+]CC(O)CC([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +AMINOBUT-CPD InChI InChI=1S/C4H9NO3/c5-2-3(6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +AMINOBUT-CPD InChIKey YQGDEPYYFWUPGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AMINOHYDROQUINONE SMILE Nc1cc(O)ccc1O C6H7NO2 0 Marvin 26.1 7 2026-09-22 +AMINOHYDROQUINONE InChI InChI=1S/C6H7NO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +AMINOHYDROQUINONE InChIKey SBXKRBZKPQBLOD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AMINOMALONATE SMILE [NH3+]C(C([O-])=O)C([O-])=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +AMINOMALONATE InChI InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +AMINOMALONATE InChIKey JINBYESILADKFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +AMINOMETHYLDIHYDROLIPOYL-GCVH SMILE [NH3+]CSCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C15H31N3O2R2S2 2 Marvin 26.1 7 2026-09-22 +AMMONIA SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-22 +AMMONIA InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-22 +AMMONIA InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +AMMONIUM SMILE [NH4+] H4N 1 Marvin 26.1 7 2026-09-22 +AMMONIUM InChI InChI=1S/H3N/h1H3/p+1 H4N 1 Marvin 26.1 7 2026-09-22 +AMMONIUM InChIKey QGZKDVFQNNGYKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +AMP InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +AMP InChIKey UDMBCSSLTHHNCD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +AMP-LYSINE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C(C)[O-] C19H29N7O9P -1 Marvin 26.1 7 2026-09-22 +AMP-LYSINE InChI InChI=1S/C19H30N7O9P/c1-10(27)25-11(19(30)33-2)5-3-4-6-24-36(31,32)34-7-12-14(28)15(29)18(35-12)26-9-23-13-16(20)21-8-22-17(13)26/h8-9,11-12,14-15,18,28-29H,3-7H2,1-2H3,(H,25,27)(H2,20,21,22)(H2,24,31,32)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H29N7O9P -1 Marvin 26.1 7 2026-09-22 +AMP-LYSINE InChIKey AFMFBMLZLNTTTL-URQYDQELSA-M Marvin 26.1 7 2026-09-22 +AMP-MOR SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N2CCOCC2)[C@@H](O)[C@H]1O C14H21N6O7P 0 Marvin 26.1 7 2026-09-22 +AMP-MOR InChI InChI=1S/C14H21N6O7P/c15-12-9-13(17-6-16-12)20(7-18-9)14-11(22)10(21)8(27-14)5-26-28(23,24)19-1-3-25-4-2-19/h6-8,10-11,14,21-22H,1-5H2,(H,23,24)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1 C14H21N6O7P 0 Marvin 26.1 7 2026-09-22 +AMP-MOR InChIKey XXDDQPLHHUHJOU-IDTAVKCVSA-N Marvin 26.1 7 2026-09-22 +AMP-NH2 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(N)([O-])=O)[C@@H](O)[C@H]1O C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +AMP-NH2 InChI InChI=1S/C10H15N6O6P/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(22-10)1-21-23(12,19)20/h2-4,6-7,10,17-18H,1H2,(H2,11,13,14)(H3,12,19,20)/t4-,6-,7-,10-/m1/s1 C10H15N6O6P 0 Marvin 26.1 7 2026-09-22 +AMP-NH2 InChIKey LDEMREUBLBGZBO-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +AN-ALPHA-L-FUCOSIDE SMILE C[C@@H]1O[C@@H](O[*])[C@@H](O)[C@H](O)[C@@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +ANDROST4ENE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-22 +ANDROST4ENE InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-22 +ANDROST4ENE InChIKey AEMFNILZOJDQLW-QAGGRKNESA-N Marvin 26.1 7 2026-09-22 +ANDROSTAN-3-ALPHA17-BETA-DIOL SMILE C[C@]12CC[C@H]3[C@@H](CCC4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-22 +ANDROSTAN-3-ALPHA17-BETA-DIOL InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12?,13-,14+,15+,16+,17+,18+,19+/m1/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +ANDROSTAN-3-ALPHA17-BETA-DIOL InChIKey CBMYJHIOYJEBSB-JBDJBKRMSA-N Marvin 26.1 7 2026-09-22 +ANDROSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-22 +ANDROSTERONE InChI InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H30O2 0 Marvin 26.1 7 2026-09-22 +ANDROSTERONE InChIKey QGXBDMJGAMFCBF-HLUDHZFRSA-N Marvin 26.1 7 2026-09-22 +ANHYDROTETRACYCLINE SMILE C[NH+](C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +ANHYDROTETRACYCLINE InChI InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1 C22H22N2O7 0 Marvin 26.1 7 2026-09-22 +ANHYDROTETRACYCLINE InChIKey CXCVEERYMJZMMM-DOCRCCHOSA-N Marvin 26.1 7 2026-09-22 +ANILIDE SMILE [*]C(=O)Nc1ccccc1 C7H6NOR 0 Marvin 26.1 7 2026-09-22 +ANILINE SMILE Nc1ccccc1 C6H7N 0 Marvin 26.1 7 2026-09-22 +ANILINE InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 C6H7N 0 Marvin 26.1 7 2026-09-22 +ANILINE InChIKey PAYRUJLWNCNPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ANTHOCYANIDIN-3-O-D-GLUCOSIDE SMILE OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H18O10R2 0 Marvin 26.1 7 2026-09-22 +ANTHRANILATE SMILE Nc1ccccc1C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +ANTHRANILATE InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +ANTHRANILATE InChIKey RWZYAGGXGHYGMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ANTIMONITE SMILE O.O.O.[SbH3] H9O3Sb 0 Marvin 26.1 7 2026-09-22 +ANTIMONITE InChI InChI=1S/3H2O.Sb.3H/h3*1H2;;;; H9O3Sb 0 Marvin 26.1 7 2026-09-22 +ANTIMONITE InChIKey YIYNTONVRYXBQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +AON-Lys-Protein SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3R2 2 Marvin 26.1 7 2026-09-22 +AP-Site-Created SMILE O[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C5H8O11P2R2 -2 Marvin 26.1 7 2026-09-22 +APIGENIN SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +APIGENIN InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-22 +APIGENIN InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-BETA-D-GLUCOSIDE InChI InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/p-1/t16-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-BETA-D-GLUCOSIDE InChIKey KMOUJOKENFFTPU-QNDFHXLGSA-M Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-NEOHESPERIDOSIDE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc([O-])c3C(=O)C=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H29O14 -1 Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-NEOHESPERIDOSIDE InChI InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/p-1/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H29O14 -1 Marvin 26.1 7 2026-09-22 +APIGENIN-7-O-NEOHESPERIDOSIDE InChIKey RPMNUQRUHXIGHK-PYXJVEIZSA-M Marvin 26.1 7 2026-09-22 +APO-CITRATE-LYASE SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +APS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 +APS InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 +APS InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +AQUACOBIIIALAMIN SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +AQUACOBIIIALAMIN InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +AQUACOBIIIALAMIN InChIKey YOZNUFWCRFCGIH-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 +ARABINOSE SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +ARABINOSE InChIKey SRBFZHDQGSBBOR-QMKXCQHVSA-N Marvin 26.1 7 2026-09-22 +ARABINOSE-5P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +ARABINOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +ARABINOSE-5P InChIKey PPQRONHOSHZGFQ-WDCZJNDASA-L Marvin 26.1 7 2026-09-22 +ARACHIDIC_ACID SMILE CCCCCCCCCCCCCCCCCCCC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-22 +ARACHIDIC_ACID InChI InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-22 +ARACHIDIC_ACID InChIKey VKOBVWXKNCXXDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ARACHIDONIC_ACID SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O2 -1 Marvin 26.1 7 2026-09-22 +ARACHIDONIC_ACID InChI InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12-,16-15- C20H31O2 -1 Marvin 26.1 7 2026-09-22 +ARACHIDONIC_ACID InChIKey YZXBAPSDXZZRGB-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +ARACHIDONYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ARACHIDONYL-COA InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ARACHIDONYL-COA InChIKey JDEPVTUUCBFJIW-YQVDHACTSA-I Marvin 26.1 7 2026-09-22 +ARCB-MONOMER SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +ARG SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +ARG InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +ARG InChIKey ODKSFYDXXFIFQN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +ARG-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ARGININE-METHYL-ESTER SMILE COC(=O)C([NH3+])CCCNC(N)=[NH2+] C7H18N4O2 2 Marvin 26.1 7 2026-09-22 +ARGININE-METHYL-ESTER InChI InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)/p+2 C7H18N4O2 2 Marvin 26.1 7 2026-09-22 +ARGININE-METHYL-ESTER InChIKey ZDLDXNCMJBOYJV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +ARISTOLOCHENE SMILE C[C@@H]1CCCC2=CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +ARISTOLOCHENE InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +ARISTOLOCHENE InChIKey YONHOSLUBQJXPR-NFAWXSAZSA-N Marvin 26.1 7 2026-09-22 +ARSENATE SMILE O[As]([O-])([O-])=O HAsO4 -2 Marvin 26.1 7 2026-09-22 +ARSENATE InChI InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)/p-2 HAsO4 -2 Marvin 26.1 7 2026-09-22 +ARSENATE InChIKey DJHGAFSJWGLOIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +AS+5 SMILE [As+5] As 5 Marvin 26.1 7 2026-09-22 +AS+5 InChI InChI=1S/As/q+5 As 5 Marvin 26.1 7 2026-09-22 +AS+5 InChIKey HAYXDMNJJFVXCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ASCORBATE SMILE OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-22 +ASCORBATE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +ASCORBATE InChIKey CIWBSHSKHKDKBQ-JLAZNSOCSA-M Marvin 26.1 7 2026-09-22 +ASN SMILE [NH3+][C@@H](CC([O-])=N)C([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +ASN InChI InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +ASN InChIKey DCXYFEDJOCDNAF-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +ASN-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ASPARAGUSATE SMILE [O-]C(=O)C1CSSC1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-22 +ASPARAGUSATE InChI InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)/p-1 C4H5O2S2 -1 Marvin 26.1 7 2026-09-22 +ASPARAGUSATE InChIKey AYGMEFRECNWRJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ASPARTYL-ASX-TRNAS SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3R -3 Marvin 26.1 7 2026-09-22 +ASPULVINONE-E SMILE Oc1ccc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)cc2)cc1 C17H11O5 -1 Marvin 26.1 7 2026-09-22 +ASPULVINONE-E InChI InChI=1S/C17H12O5/c18-12-5-1-10(2-6-12)9-14-16(20)15(17(21)22-14)11-3-7-13(19)8-4-11/h1-9,18-20H/p-1/b14-9- C17H11O5 -1 Marvin 26.1 7 2026-09-22 +ASPULVINONE-E InChIKey BNNVVTQUWNGKPH-ZROIWOOFSA-M Marvin 26.1 7 2026-09-22 +ASPULVINONE-H SMILE CC(C)=CCc1cc(\C=C2/OC(=O)C(=C2[O-])c2ccc(O)c(CC=C(C)C)c2)ccc1O C27H27O5 -1 Marvin 26.1 7 2026-09-22 +ASPULVINONE-H InChI InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/p-1/b24-14- C27H27O5 -1 Marvin 26.1 7 2026-09-22 +ASPULVINONE-H InChIKey LFDYHAWYVIBCDT-OYKKKHCWSA-M Marvin 26.1 7 2026-09-22 +ASX-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ATABRINE SMILE CC[NH+](CC)CCCC(C)N=C1c2ccc(Cl)cc2Nc2ccc(OC)cc12 C23H31ClN3O 1 Marvin 26.1 7 2026-09-22 +ATABRINE InChI InChI=1S/C23H30ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h9-12,14-16H,5-8,13H2,1-4H3,(H,25,26)/p+1 C23H31ClN3O 1 Marvin 26.1 7 2026-09-22 +ATABRINE InChIKey GPKJTRJOBQGKQK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ATP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +ATP InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +ATP InChIKey ZKHQWZAMYRWXGA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +ATPGAMMAS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-22 +ATPGAMMAS InChI InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/p-3/t4-,6-,7-,10-/m1/s1 C10H13N5O12P3S -3 Marvin 26.1 7 2026-09-22 +ATPGAMMAS InChIKey NLTUCYMLOPLUHL-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +ATRAZINE SMILE CC[NH+]=C1NC([N-]C(Cl)=N1)=[NH+]C(C)C C8H15ClN5 1 Marvin 26.1 7 2026-09-22 +ATRAZINE InChI InChI=1S/C8H13ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H-,10,11,12,13,14)/q-1/p+2 C8H15ClN5 1 Marvin 26.1 7 2026-09-22 +ATRAZINE InChIKey LFYMQTRQLHZFFY-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +ATROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +ATROPINE InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16? C17H24NO3 1 Marvin 26.1 7 2026-09-22 +ATROPINE InChIKey RKUNBYITZUJHSG-SPUOUPEWSA-O Marvin 26.1 7 2026-09-22 +AZIRIDINE SMILE C1C[NH2+]1 C2H6N 1 Marvin 26.1 7 2026-09-22 +AZIRIDINE InChI InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-22 +AZIRIDINE InChIKey NOWKCMXCCJGMRR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +Ac2PIM2 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C25H34O25PR4 -1 Marvin 26.1 7 2026-09-22 +Ac2PIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](OC([*])=O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C49H74O45PR4 -1 Marvin 26.1 7 2026-09-22 +AcDMPT-L-Alanyl-L-Alanyl-PhsC SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H45N6O14P2R2S -1 Marvin 26.1 7 2026-09-22 +AcDMPT-L-Alanyl-L-Leucyl-PhsC SMILE CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H51N6O14P2R2S -1 Marvin 26.1 7 2026-09-22 +AcDMPT-L-Alanyl-PhsB SMILE C[C@H](NC(=O)[C@H](CCP([O-])=O)NC(C)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N5O13P2R2S -1 Marvin 26.1 7 2026-09-22 +AcDMPT-PhsA SMILE CC(=O)N[C@@H](CCP([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H35N4O12P2R2S -1 Marvin 26.1 7 2026-09-22 +AcPIM3 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]4O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H45O29PR3 -1 Marvin 26.1 7 2026-09-22 +AcPIM4 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H55O34PR3 -1 Marvin 26.1 7 2026-09-22 +AcPIM5 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C42H65O39PR3 -1 Marvin 26.1 7 2026-09-22 +AcPIM6 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]5O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@H]4OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C48H75O44PR3 -1 Marvin 26.1 7 2026-09-22 +Acetan SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O[C@@H]5O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]7[C@@H](CO)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@@H]9[C@@H](CO)O[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]%10COC(C)=O)[C@H](O)[C@H]9O[C@H]9O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]9O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](CO[C@@H]%11O[C@H](CO[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)C([O-])=O)O[C@@H]8COC(C)=O)[C@H](O)[C@H]7O[C@H]7O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)C([O-])=O)O[C@@H]6COC(C)=O)O[C@H](CO)[C@H]5O[*])O[C@@H]4C([O-])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C138H213O112R2 -3 Marvin 26.1 7 2026-09-22 +Acetate-esters SMILE CC(=O)O[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Acetic-Esters SMILE CC(=O)O[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Acetoacetyl-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Acetoacetyl-ACPs SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Acetoacetyl-CurA-ACPI-Domain SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Acetoacetyl-PKS SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Acetoacetyl-TYPE-I-FAS-ACP SMILE CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Acetoin-Dehydrogenase-E2-Dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Acetoin-Dehydrogenase-E2-Lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Acetoin-Dehydrogenase-E2-acetyl-DH-lipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +Acetyl-BryU-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-CoA-carboxylase-phosphate SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Acetyl-CoA-carboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Acetyl-CoA-carboxylases-L-phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Acetyl-CoA-carboxylases-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Acetyl-CurA-ACPL-Domain SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-CurB SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-PKS SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-PedN-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-TYPE-I-FAS-ACP SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C16H28N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Acetyl-methanofurans SMILE CC(=O)NCc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C26H32N4O9R -1 Marvin 26.1 7 2026-09-22 +Acetylated-Acetyl-Acceptors SMILE CC(=O)O[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Acetylated-Alginate SMILE CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[*])O[C@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@H]1C([O-])=O)C([O-])=O C34H39O33R2 -5 Marvin 26.1 7 2026-09-22 +Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](CO[C@@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[C@@H]5CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]5O)[C@H](OC([O-])=O)[C@H]4O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3OC([O-])=O)[C@@H]2OC([O-])=O)O[*])O[C@@H]([C@H]1O)C([O-])=O C36H42O37R2 -6 Marvin 26.1 7 2026-09-22 +Acetylated-Homogalacturonan SMILE CC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](OC(C)=O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C22H25O19R2 -3 Marvin 26.1 7 2026-09-22 +Acetylated-S18-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2R 0 Marvin 26.1 7 2026-09-22 +Acetylated-S5-N-terminal-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2R 0 Marvin 26.1 7 2026-09-22 +Acetylenic-Compounds SMILE [*]C#C[*] C2R2 0 Marvin 26.1 7 2026-09-22 +Acetylxylan SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@H](O)[C@H]2OC([O-])=O)OC[C@H]1O[C@@H]1OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]1OC([O-])=O C24H28O25R2 -4 Marvin 26.1 7 2026-09-22 +Acharan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H38N2O29R2S2 -4 Marvin 26.1 7 2026-09-22 +Acharan-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@H]1C([O-])=O C14H20NO12R2 -1 Marvin 26.1 7 2026-09-22 +Aci-Nitro-Compounds SMILE O[N+]([O-])=C([*])[*] CHNO2R2 0 Marvin 26.1 7 2026-09-22 +Acids SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Actin-With-N-Terminal-DDD SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C12H14N3O9R -2 Marvin 26.1 7 2026-09-22 +Actin-With-N-Terminal-EEE SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C15H20N3O9R -2 Marvin 26.1 7 2026-09-22 +Actinorhodin-Intermediate-1 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H41N3O16PR2S -1 Marvin 26.1 7 2026-09-22 +Actinorhodin-Intermediate-2 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +Actinorhodin-Intermediate-3 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H40N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +Actinorhodin-Intermediate-4 SMILE CC(=O)C1=C(CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Cc2cccc(O)c2C1=O C30H38N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +Active-2-Hydroxyacyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +Active-2-Hydroxyacyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +Active-2-Hydroxyacyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Acyl-CurG SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H39N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurH SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H41N4O9PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurI SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H45N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurJ SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H47N4O9PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurK SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)\C=C/CC\C=C\C=C(/C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H51N4O9PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurL SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H57N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H61N4O11PR2S2 0 Marvin 26.1 7 2026-09-22 +Acyl-L-Lysines SMILE [NH3+][C@@H](CCCCNC([*])=O)C([O-])=O C7H13N2O3R 0 Marvin 26.1 7 2026-09-22 +Acyl-Phosphates SMILE [O-]P([O-])(=O)OC([*])=O CO5PR -2 Marvin 26.1 7 2026-09-22 +Acyl-Polyketide-ACP-Domains SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Acyl-SO4-CurM SMILE COC(CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OS([O-])(=O)=O C38H60N4O14PR2S3 -1 Marvin 26.1 7 2026-09-22 +Acyl-SfmA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Acyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Acyl-alanylglycinyl-SfmB SMILE C[C@H](NC([*])=O)C(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H33N5O11PR3S 0 Marvin 26.1 7 2026-09-22 +Acyl-homoserine-lactones SMILE [*]C(=O)N[C@H]1CCOC1=O C5H6NO3R 0 Marvin 26.1 7 2026-09-22 +Acyl-homoserines SMILE OCC[C@H](NC([*])=O)C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +Acyl-protein-synthetase SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Acyl-protein-thioesters SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Acylated-Dihydro-Lipoyl-Proteins-Lysine SMILE SC(CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*])CCSC([*])=O C16H28N2O3R3S2 1 Marvin 26.1 7 2026-09-22 +Acylcholines SMILE C[N+](C)(C)CCOC([*])=O C6H13NO2R 1 Marvin 26.1 7 2026-09-22 +Acyloins SMILE OC([*])C([*])=O C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +Adenine-34-in-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +Adenine-37-tRNA-Alas SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +Adenine-In-Double-Stranded-RNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +Adenine57-Adenine58-tRNAs SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +Adenosylcobamide SMILE [C@H]1(CCC(=O)N)[C@](CC(N)=O)(C2=C(C3=[N+]4[C@@]([C@@H]5[NH+]6C7=C(C8=[N+]9C(C(C)(C)[C@@H]8CCC(=O)N)=CC1=[N+]2[Co-3]469([*]O[C@@H]1[C@H](O)[C@H](OP(O[C@H](C)CNC(=O)CC[C@]7(C)[C@H]5CC(N)=O)(=O)[O-])[C@@H](CO)O1)C[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2c4c(nc2)c([nH+]cn4)N)O1)C)([C@]([C@@H]3CCC(=O)N)(CC(=O)N)C)C)C)C C63H93CoN16O18PR 1 Marvin 26.1 7 2026-09-22 +Adenylated-Sulfur-Carriers-Gly-Gly SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Adenylated-ThiS-Proteins SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Adipoyl-ACP-methyl-esters SMILE COC(=O)CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aequorin-dioxetanone SMILE *CC1:C(NC2(CC3:C:C:C(*):C:C:3)OOC2=O):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C20H14Ca3N3O3R4 6 Marvin 26.1 7 2026-09-22 +Aequorins SMILE *~N1=C(C*)C2=NC(CC3:C:C:C(*):C:C:3)(OO)C(=O)N2C=C1C1:C:C:C(*):C:C:1 C20H14N3O3R4 0 Marvin 26.1 7 2026-09-22 +Aerobacter-Polysaccharides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](C[*])[C@@H]3O)[C@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO[*])[C@H]1O C26H41O21R2 -1 Marvin 26.1 7 2026-09-22 +Agarans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O[*])O[C@H]4CO[*])[C@@H]3O[*])O[C@H]2CO[*])[C@H](O[*])[C@@H](O[*])[C@H]1O C24H36O21R6 0 Marvin 26.1 7 2026-09-22 +Agaro-oligosaccharides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19R2 0 Marvin 26.1 7 2026-09-22 +Agaroses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H]3CO[C@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19R2 0 Marvin 26.1 7 2026-09-22 +Ala-ClbB-PKS SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Ala-tRNA-Pro SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Alanyl-PCP2-AprJ SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Alcohols SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Aldehydes SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +Aldehydo-D-altrose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Aldehydo-D-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Aldehydo-D-altrose InChIKey GZCGUPFRVQAUEE-ARQDHWQXSA-N Marvin 26.1 7 2026-09-22 +Alditols SMILE OCC(O)[*] C2H5O2R 0 Marvin 26.1 7 2026-09-22 +Aldonic-Acids SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +Aldopyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Aldopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Aldopyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Aldoses SMILE OC([*])C=O C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Aldoxime SMILE O\[NH+]=C/[*] CH3NOR 1 Marvin 26.1 7 2026-09-22 +Aliphatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NOR 1 Marvin 26.1 7 2026-09-22 +Aliphatic-Amides SMILE [*]NC([*])=O CHNOR2 0 Marvin 26.1 7 2026-09-22 +Aliphatic-Amines SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +Aliphatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Aliphatic-Nitriles SMILE [*]C#N CNR 0 Marvin 26.1 7 2026-09-22 +Aliphatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NOR 0 Marvin 26.1 7 2026-09-22 +Aliphatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NOR 0 Marvin 26.1 7 2026-09-22 +Aliphatic-Sulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3RS -1 Marvin 26.1 7 2026-09-22 +Aliphatic-desulfoglucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/O)[C@H](O)[C@@H](O)[C@@H]1O C7H12NO6RS 0 Marvin 26.1 7 2026-09-22 +Aliphatic-glucosinolates SMILE OC[C@H]1O[C@@H](S\C([*])=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C7H11NO9RS2 -1 Marvin 26.1 7 2026-09-22 +Alk-2-enals SMILE [*]\C=C\C=O C3H3OR 0 Marvin 26.1 7 2026-09-22 +Alkanes SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Alkanesulfonates SMILE [O-]S(=O)(=O)C[*] CH2O3RS -1 Marvin 26.1 7 2026-09-22 +Alkenes SMILE [*]C([*])=C([*])[*] C2R4 0 Marvin 26.1 7 2026-09-22 +Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*]C=C C3H3NO4RS2 -2 Marvin 26.1 7 2026-09-22 +Alkyl-4-O-methyl-D-glucopyranuronate SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]1C(=O)O[*] C7H10O7R2 0 Marvin 26.1 7 2026-09-22 +Alkyl-Hydro-Peroxides SMILE OO[*] HO2R 0 Marvin 26.1 7 2026-09-22 +Alkyl-Sulfenates SMILE OSC[*] CH3ORS 0 Marvin 26.1 7 2026-09-22 +Alkyl-Sulfinates SMILE [O-]S([*])=O O2RS -1 Marvin 26.1 7 2026-09-22 +Alkyl-Thiols SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Alkyl-acetyl-glycero-phosphocholines SMILE CC(=O)O[C@H](COC[*])COP([O-])(=O)OCC[N+](C)(C)C C11H23NO7PR 0 Marvin 26.1 7 2026-09-22 +Alkyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C7H14NO7PR2 0 Marvin 26.1 7 2026-09-22 +Alkyl-enyl-acyl-gly-P-EtOH-amines SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C8H14NO7PR2 0 Marvin 26.1 7 2026-09-22 +Alkylamines SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +Alkylated-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4R5 -4 Marvin 26.1 7 2026-09-22 +All-Amines SMILE [*][N+]([*])([*])[*] NR4 1 Marvin 26.1 7 2026-09-22 +All-Biopterines SMILE CC(O)C(O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +All-Biopterines InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +All-Biopterines InChIKey LHQIJBMDNUYRAM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +All-apo-ACPs SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +All-holo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinal SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinal InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H28O2 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinal InChIKey QPRQNCDEPWLQRO-DAWLFQHYSA-N Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinal-RBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H28O2R 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinol SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinol InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+ C20H30O2 0 Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinol InChIKey OBODKGDXEIUEIH-DAWLFQHYSA-N Marvin 26.1 7 2026-09-22 +All-trans-3-hydroxyretinol-RBPs SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CC(O)CC1(C)C C20H30O2R 0 Marvin 26.1 7 2026-09-22 +All-trans-Retinyl-Esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +All-trans-retinal-RALBPs SMILE *~O=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H28OR 0 Marvin 26.1 7 2026-09-22 +Allofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Allofuranose InChIKey AVVWPBAENSWJCB-CBPJZXOFSA-N Marvin 26.1 7 2026-09-22 +AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Alpha-1-2-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](CO[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO[C@@H]5O[C@@H](CO[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29R2 0 Marvin 26.1 7 2026-09-22 +Alpha-1-2-Mannobiose SMILE OC[C@H]1OC(O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +Alpha-1-2-Mannobiose InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +Alpha-1-2-Mannobiose InChIKey HIWPGCMGAMJNRG-VXSGSMIHSA-N Marvin 26.1 7 2026-09-22 +Alpha-1-3-Branched-Arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29R2 0 Marvin 26.1 7 2026-09-22 +Alpha-3-branched-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31R3 0 Marvin 26.1 7 2026-09-22 +Alpha-3-glucosyl-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OC[C@H]3O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26R2 0 Marvin 26.1 7 2026-09-22 +Alpha-6-alpha-14-glucans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H50O26R2 0 Marvin 26.1 7 2026-09-22 +Alpha-6-branched-alpha-14-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C36H59O31R3 0 Marvin 26.1 7 2026-09-22 +Alpha-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +Alpha-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Alpha-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Alpha-Amyloses SMILE OCC1OC(COCC2C(O)C(O)C(CO[*])OC2CO)C(O)C(O)C1C[*] C16H28O10R2 0 Marvin 26.1 7 2026-09-22 +Alpha-C-phycocyanin-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Alpha-D-Galactosides SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Alpha-D-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +Alpha-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +Alpha-D-Mannosides SMILE OC[C@H]1O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Alpha-D-Talose SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Alpha-D-Talose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Alpha-D-Talose InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-22 +Alpha-D-aldose-1-phosphates SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +Alpha-Dystroglycan-glycan-moiety SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4OC[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[*])[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C68H104N3O64P3R4 -6 Marvin 26.1 7 2026-09-22 +Alpha-Glycosylated-Hydroxymethyl-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2R2 -2 Marvin 26.1 7 2026-09-22 +Alpha-Hexose-1-Phosphates SMILE OCC1O[C@H](OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Alpha-Hexose-1-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2?,3?,4?,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Alpha-Hexose-1-Phosphates InChIKey HXXFSFRBOHSIMQ-SQHQMROCSA-L Marvin 26.1 7 2026-09-22 +Alpha-L-Arabinosides SMILE O[C@H]1CO[C@@H](O[*])[C@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +Alpha-L-Rhamnosides SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Alpha-NAD-P SMILE NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C21H26N7O14P2R 0 Marvin 26.1 7 2026-09-22 +Alpha-NAD-P-H SMILE NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C21H26N7O14P2R -2 Marvin 26.1 7 2026-09-22 +Alpha-R-phycocyanin-V-PUB SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Alpha-Trypsin-Chain-2 SMILE CC[C@H](C)[C@H]([NH3+])C([*])=O C6H13NOR 1 Marvin 26.1 7 2026-09-22 +Alpha-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Alpha-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +Alpha-beta-dihydroxyphytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4R 0 Marvin 26.1 7 2026-09-22 +Alpha-hydroxydihydroceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)[C@@H](O)[*] C20H40NO4R 0 Marvin 26.1 7 2026-09-22 +Alpha-hydroxynitriles SMILE [*]C#N CNR 0 Marvin 26.1 7 2026-09-22 +Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C20H39NO5R2 0 Marvin 26.1 7 2026-09-22 +Alpha-lactose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +Alpha-lactose InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +Alpha-lactose InChIKey GUBGYTABKSRVRQ-XLOQQCSPSA-N Marvin 26.1 7 2026-09-22 +Alpha-linolenoyl-groups SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +Alpha-omega-dicarboxylates SMILE OC(=O)[*]C([O-])=O C2HO4R -1 Marvin 26.1 7 2026-09-22 +Alpha-pinene SMILE CC1=CCC2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-22 +Alpha-pinene InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 C10H16 0 Marvin 26.1 7 2026-09-22 +Alpha-pinene InChIKey GRWFGVWFFZKLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Alpha-selinene SMILE CC(=C)C1CCC2(C)CCC=C(C)C2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +Alpha-selinene InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +Alpha-selinene InChIKey OZQAPQSEYFAMCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Alpha-trypsin-chain-1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([O-])=O C6H14N2O2R 1 Marvin 26.1 7 2026-09-22 +Alpha-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([*])=O C12H15N3O7R3 -1 Marvin 26.1 7 2026-09-22 +Alternans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[*])[C@@H]1O C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +AmbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Amides SMILE [*]N([*])C([*])=O CNOR3 0 Marvin 26.1 7 2026-09-22 +Amidine SMILE [*]\[NH+]=[*](\[*])N([*])[*] HN2R5 1 Marvin 26.1 7 2026-09-22 +Aminated-Amine-Donors SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Amino-Acids-20 SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Ansatrienin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Chaxamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Naphthomycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Rifamycin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-Hydroxybenzoyl-Streptovaricin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(N)cc(O)c1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Amino-acid-adenylates SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C([NH3+])[*])[C@@H](O)[C@H]1O C12H17N6O8PR 1 Marvin 26.1 7 2026-09-22 +Aminomalonyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aminomalonyl-ClbG SMILE N[C@@H](C([O-])=O)C(=O)OC[C@H]([NH2+][*])C([*])=O C6H8N2O5R2 0 Marvin 26.1 7 2026-09-22 +Aminomalonyl-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aminomalonyl-ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aminomalonyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aminomalonyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])C([O-])=O C17H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Aminopeptidase-Ey-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Aminopeptidase-S-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3R3 1 Marvin 26.1 7 2026-09-22 +Anabaenopeptilides SMILE CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O[*])c([*])c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(NC(=O)[C@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](CCC(N)=O)NC=O)[C@@H](C)OC1=O)C2=O C45H60N8O14R2 0 Marvin 26.1 7 2026-09-22 +Anacardic-Acid SMILE Oc1cccc([*])c1C([O-])=O C7H4O3R -1 Marvin 26.1 7 2026-09-22 +Ansamitocinosides SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C34H44ClN2O14R 0 Marvin 26.1 7 2026-09-22 +Ansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC([*])=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2 C29H36ClN2O9R 0 Marvin 26.1 7 2026-09-22 +Ansamycin-PKS-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AntC-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AntD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AntG-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Anteiso-fatty-acids SMILE CCC(C)[*]C(O)=O C5H10O2R 0 Marvin 26.1 7 2026-09-22 +Anthocyanidin-3-7-diglucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15R2 0 Marvin 26.1 7 2026-09-22 +Anthocyanidin-3-O-beta-D-galactosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@H]1O C21H12O7R9 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H12O7R9 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-3-O-sambubiosides SMILE OC[C@H]1O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C26H20O11R9 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-3-O-sophorosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H22O12R9 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-5-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(c([*])cc23)-c2cc([*])c(O)c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H17O9R3 0 Marvin 26.1 7 2026-09-22 +Anthocyanidin-5-glucoside-3-sambubioside SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c3[o+]c(c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C32H31O17R8 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-cinnamoyl-glucosides SMILE O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H]1O C30H18O9R9 1 Marvin 26.1 7 2026-09-22 +Anthocyanidin-coum-rham-D-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C36H34O16R2 0 Marvin 26.1 7 2026-09-22 +Anthocyanidin-malonyl-beta-D-glucosides SMILE O[C@H]1[C@H](O)[C@H](COC(=O)CC([O-])=O)O[C@@H](Oc2cc3c([*])c([*])c([*])c([*])c3[o+]c2-c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H13O10R9 0 Marvin 26.1 7 2026-09-22 +Anthocyanidins SMILE [*]c1cc2[o+]c(c([*])cc2c([*])c1[*])-c1c([*])c([*])c([*])c([*])c1[*] C15H2OR9 1 Marvin 26.1 7 2026-09-22 +Anthocyanin-3-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2cc3ccccc3[o+]c2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H21O7 1 Marvin 26.1 7 2026-09-22 +Anthocyanin-3-O-beta-D-glucosides InChI InChI=1S/C21H21O7/c22-11-16-17(23)18(24)19(25)21(28-16)27-15-10-13-8-4-5-9-14(13)26-20(15)12-6-2-1-3-7-12/h1-10,16-19,21-25H,11H2/q+1/t16-,17-,18+,19-,21-/m1/s1 C21H21O7 1 Marvin 26.1 7 2026-09-22 +Anthocyanin-3-O-beta-D-glucosides InChIKey MEQJMMBFNYEOGP-GQUPQBGVSA-N Marvin 26.1 7 2026-09-22 +Anthocyanins SMILE c1ccc(cc1)-c1ccc2ccccc2[o+]1 C15H11O 1 Marvin 26.1 7 2026-09-22 +Anthocyanins InChI InChI=1S/C15H11O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-11H/q+1 C15H11O 1 Marvin 26.1 7 2026-09-22 +Anthocyanins InChIKey NWKFECICNXDNOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Anthraniloyl-AnaPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Anthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N C21H31N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Anthraquinones SMILE O=C1c2ccccc2C(=O)c2ccccc12 C14H8O2 0 Marvin 26.1 7 2026-09-22 +Anthraquinones InChI InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H C14H8O2 0 Marvin 26.1 7 2026-09-22 +Anthraquinones InChIKey RZVHIXYEVGDQDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Antigen-ALey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24R 0 Marvin 26.1 7 2026-09-22 +Antigen-BLey SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24R 0 Marvin 26.1 7 2026-09-22 +Antigen-Leb SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19R 0 Marvin 26.1 7 2026-09-22 +Antigen-Ley SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO19R 0 Marvin 26.1 7 2026-09-22 +Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1OC([*])=O C18H18N2O9R2 0 Marvin 26.1 7 2026-09-22 +Apiofuranosylglu-7-hydroxyisoflavonoids SMILE OC[C@@]1(O)CO[C@@H](OC[C@@H]2O[C@@H](Oc3c([*])c([*])c4C(=O)C(C([*])Oc4c3[*])c3cc([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C26H22O12R8 0 Marvin 26.1 7 2026-09-22 +Apiogalacturonans SMILE OC[C@@]1(O)CC[C@@H](O[C@@H]2[C@@H](O)[C@@H]([*])O[C@@H]([C@@H]2O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)C([O-])=O)[C@@H]1O C24H31O20R2 -3 Marvin 26.1 7 2026-09-22 +Apo-AcmD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Aryl-Carrier-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-AsbD-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Base-off-His-on-Enzymes SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +Apo-EntB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-EntF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Apo-Methionine-synthase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +Apo-Methylmalonyl-CoA-Mutase SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +Apo-PigJ SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Polyketide-ACP-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Propionyl-CoA-CO2-ligases SMILE [NH3+]CCCC[C@H](NC([*])=O)C(=O)N[*] C7H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +Apo-Rhodopsin-Rh1 SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +Apo-SibE-Proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Apo-alpha-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-alpha-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-alpha-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-alpha-C-phycoerythrins-2-Cys SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2R3S2 2 Marvin 26.1 7 2026-09-22 +Apo-alpha-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-alpha-R-Phycocyanins-V SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-beta-Allophycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-beta-C-Phycocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-beta-C-phycoerythrins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apo-beta-Phycoerythrocyanins SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Apoaequorins-with-CTZ SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H36N3OR4 0 Marvin 26.1 7 2026-09-22 +Apocytochromes-c SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H23N7O6R4S2 2 Marvin 26.1 7 2026-09-22 +Apocytochromes-c-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC1=O)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C16H21N7O6R4S2 2 Marvin 26.1 7 2026-09-22 +Aporhodopsins SMILE [NH3+]CCCC[C@H]([NH2+][*])C(=O)O[*] C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +App-his-tRNAs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O16P3R2 -1 Marvin 26.1 7 2026-09-22 +AprA-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprB-ACP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprB-ACP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprJ-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprJ-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprK-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +AprL-PCP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-AprH SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C30H53N4O11PR2S2 0 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-AprI SMILE C[C@@H](C[C@H](O)[C@H](C)C1=NC(CS1)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)C(C)(C)C C33H57N4O11PR2S2 0 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-PCP-AprK SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H88N7O15PR2S2 0 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-PCP-AprL SMILE CC[C@H](C)[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(\C)=C\C1CSC(=N1)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C59H95N8O16PR2S2 0 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-PCP1-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C43H69N5O13PR2S2 1 Marvin 26.1 7 2026-09-22 +Apratoxin-Intermediate-PCP2-AprJ SMILE COc1ccc(C[C@H](NC(=O)C(\C)=C\C2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](O)C(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OC[C@H]([NH2+][*])C([*])=O)cc1 C47H76N6O14PR2S2 1 Marvin 26.1 7 2026-09-22 +ArCP-IN-NRPS-AnsPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Arabinans SMILE OCC1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCC3O[C@@H](OCC4O[C@@H](OCC5O[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5OC(CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)OC2CO[C@@H]2OC(CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29R2 0 Marvin 26.1 7 2026-09-22 +Arabinofuranoses SMILE OCC1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +Arabinofuranoses InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2?,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +Arabinofuranoses InChIKey HMFHBZSHGGEWLO-KGIDARAMSA-N Marvin 26.1 7 2026-09-22 +Arabinoglucuronoxylans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[*])[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3O)OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](O)[C@H]3O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C37H54O33R2 -2 Marvin 26.1 7 2026-09-22 +Arabinopyranoses SMILE OC1COC(O)C(O)C1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +Arabinopyranoses InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2 C5H10O5 0 Marvin 26.1 7 2026-09-22 +Arabinopyranoses InChIKey SRBFZHDQGSBBOR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Arabinoxylan SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[*])OC[C@H]2O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C35H56O29R2 0 Marvin 26.1 7 2026-09-22 +Arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Arachidoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Aralkylamines SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +Archaeal-dolichyl-phosphooligosaccharide SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4PR -1 Marvin 26.1 7 2026-09-22 +Archeal-Dil-GlcNAc-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +Archeal-Dil-GlcNAc-P InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +Archeal-Dil-GlcNAc-P InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-22 +Archeal-Dolichol-P SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-22 +Archeal-Dolichol-P InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-22 +Archeal-Dolichol-P InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-22 +ArmB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Aromatic-Acid SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Aromatic-Aldoximes SMILE O\[NH+]=C\[*] CH3NOR 1 Marvin 26.1 7 2026-09-22 +Aromatic-Amino-Acids SMILE [NH3+]C([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Aromatic-L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Aromatic-Nitriles SMILE [*]CC#N C2H2NR 0 Marvin 26.1 7 2026-09-22 +Aromatic-Oxoacids SMILE [O-]C(=O)C([*])=O C2O3R -1 Marvin 26.1 7 2026-09-22 +Aromatic-Primary-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Aromatic-R-hydroxynitriles SMILE O[C@H]([*])C#N C2H2NOR 0 Marvin 26.1 7 2026-09-22 +Aromatic-S-hydroxynitriles SMILE O[C@@H]([*])C#N C2H2NOR 0 Marvin 26.1 7 2026-09-22 +ArsC-S-As-OH SMILE [*]N[C@@H](CS[As]=O)C([*])=O C3H4AsNO2R2S 0 Marvin 26.1 7 2026-09-22 +ArsD SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6R6S3 3 Marvin 26.1 7 2026-09-22 +Arsenate-Reductase-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Arsenite-ArsD SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6R6S3 0 Marvin 26.1 7 2026-09-22 +Arsenite-Arsenite-Methyltranferase SMILE [*]N[C@@H](CS[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*])C(=O)O[*] C9H12AsN3O6R6S3 0 Marvin 26.1 7 2026-09-22 +Arsenite-methyltransferases SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*] C9H18N3O6R6S3 3 Marvin 26.1 7 2026-09-22 +Arsines SMILE [*][As]([*])[*] AsR3 0 Marvin 26.1 7 2026-09-22 +Arthro-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Aryl-Alcohol SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Aryl-Alcohols SMILE OC([*])([*])[*] CHOR3 0 Marvin 26.1 7 2026-09-22 +Aryl-Aldehyde SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +Aryl-Amines SMILE Nc1c([*])c([*])c([*])c([*])c1[*] C6H2NR5 0 Marvin 26.1 7 2026-09-22 +Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Aryl-Dialkyl-Phosphate SMILE [*]OP(=O)(O[*])Oc1c([*])c([*])c([*])c([*])c1[*] C6O4PR7 0 Marvin 26.1 7 2026-09-22 +Aryl-Sulfate SMILE [O-]S(=O)(=O)O[*] O4RS -1 Marvin 26.1 7 2026-09-22 +Aryl-beta-D-Glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@H](O)[C@@H]1O C12H11O6R5 0 Marvin 26.1 7 2026-09-22 +Aryl-sulfates SMILE [O-]S(=O)(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C6O4R5S -1 Marvin 26.1 7 2026-09-22 +Arylalkylamines SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +Asn-ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CC(N)=O C18H33N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +Aspergilus-galactomannan-core SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H80O41R2 0 Marvin 26.1 7 2026-09-22 +Aureothin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +B-ALANINE SMILE [NH3+]CCC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +B-ALANINE InChI InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-22 +B-ALANINE InChIKey UCMIRNVEIXFBKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +B-D-Gal-14-B-D-NAcGln-Glglycopeptides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C28H47N2O21R 0 Marvin 26.1 7 2026-09-22 +B-Gal-14-NacGlc-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +B-KETOACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +B-antigen SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H31O15R 0 Marvin 26.1 7 2026-09-22 +B12-Corrinoid-Adenosyltranferase SMILE [*].C[C@@H](CNC(=O)CC[C@@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C72H101CoN18O17PR 1 Marvin 26.1 7 2026-09-22 +B12-Methylmalonyl-CoA-Mutase SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18PR2 6 Marvin 26.1 7 2026-09-22 +BA+2 SMILE [Ba++] Ba 2 Marvin 26.1 7 2026-09-22 +BA+2 InChI InChI=1S/Ba/q+2 Ba 2 Marvin 26.1 7 2026-09-22 +BA+2 InChIKey XDFCIPNJCBUZJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BACCATIN-III SMILE CC(=O)O[C@@H]1C2=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C C31H38O11 0 Marvin 26.1 7 2026-09-22 +BACCATIN-III InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 C31H38O11 0 Marvin 26.1 7 2026-09-22 +BACCATIN-III InChIKey OVMSOCFBDVBLFW-VHLOTGQHSA-N Marvin 26.1 7 2026-09-22 +BACIMETHRIN SMILE COC1=[NH+]C=C(CO)C(=N)[N-]1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +BACIMETHRIN InChI InChI=1S/C6H8N3O2/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H-,7,8,9)/q-1/p+1 C6H9N3O2 0 Marvin 26.1 7 2026-09-22 +BACIMETHRIN InChIKey BEFVKJWCQGTMNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BARBITAL SMILE CCC1(CC)C([O-])=NC(=O)[NH+]=C1[O-] C8H11N2O3 -1 Marvin 26.1 7 2026-09-22 +BARBITAL InChI InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)/p-1 C8H11N2O3 -1 Marvin 26.1 7 2026-09-22 +BARBITAL InChIKey FTOAOBMCPZCFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BARBITURATE SMILE [O-]C1=NC(=O)[NH+]=C([O-])C1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +BARBITURATE InChI InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +BARBITURATE InChIKey HNYOPLTXPVRDBG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BAS-978 SMILE CC1(COCOC1)C(O)C(=C/c1ccc(cc1)C(F)(F)F)\n1cncn1 C17H18F3N3O3 0 Marvin 26.1 7 2026-09-22 +BAS-978 InChI InChI=1S/C17H18F3N3O3/c1-16(7-25-11-26-8-16)15(24)14(23-10-21-9-22-23)6-12-2-4-13(5-3-12)17(18,19)20/h2-6,9-10,15,24H,7-8,11H2,1H3/b14-6+ C17H18F3N3O3 0 Marvin 26.1 7 2026-09-22 +BAS-978 InChIKey SBLFAGXVSMRMRX-MKMNVTDBSA-N Marvin 26.1 7 2026-09-22 +BCAA-dehydrogenase-2MB-DH-lipoyl SMILE CCC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +BCAA-dehydrogenase-2MP-DH-lipoyl SMILE CC(C)C(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H35N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +BCAA-dehydrogenase-3MB-DH-lipoyl SMILE CC(C)CC(=O)SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C20H37N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +BCAA-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +BCAA-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +BCCP-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +BCCP-biotin-L-lysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3R2S 1 Marvin 26.1 7 2026-09-22 +BCCP-monomers SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +BDDs SMILE C.CC(O[*])[C@@H](CO)O[*] C5H12O3R2 0 Marvin 26.1 7 2026-09-22 +BDGTs SMILE CC1O[*]O[C@H](CO)CO[*]O[C@@H]1CO C7H14O6R2 0 Marvin 26.1 7 2026-09-22 +BENZALDEHYDE SMILE O=Cc1ccccc1 C7H6O 0 Marvin 26.1 7 2026-09-22 +BENZALDEHYDE InChI InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H C7H6O 0 Marvin 26.1 7 2026-09-22 +BENZALDEHYDE InChIKey HUMNYLRZRPPJDN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZENAMINE-SULFATE SMILE [O-]S(=O)(=O)Nc1ccccc1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +BENZENAMINE-SULFATE InChI InChI=1S/C6H7NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h1-5,7H,(H,8,9,10)/p-1 C6H6NO3S -1 Marvin 26.1 7 2026-09-22 +BENZENAMINE-SULFATE InChIKey BEHLMOQXOSLGHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BENZENE SMILE c1ccccc1 C6H6 0 Marvin 26.1 7 2026-09-22 +BENZENE InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H C6H6 0 Marvin 26.1 7 2026-09-22 +BENZENE InChIKey UHOVQNZJYSORNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZENE-NO2 SMILE [O-][N+](=O)c1ccccc1 C6H5NO2 0 Marvin 26.1 7 2026-09-22 +BENZENE-NO2 InChI InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H C6H5NO2 0 Marvin 26.1 7 2026-09-22 +BENZENE-NO2 InChIKey LQNUZADURLCDLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZENESULFONATE SMILE [O-]S(=O)(=O)c1ccccc1 C6H5O3S -1 Marvin 26.1 7 2026-09-22 +BENZENESULFONATE InChI InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O3S -1 Marvin 26.1 7 2026-09-22 +BENZENESULFONATE InChIKey SRSXLGNVWSONIS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BENZIMIDAZOLE SMILE c1nc2ccccc2[nH]1 C7H6N2 0 Marvin 26.1 7 2026-09-22 +BENZIMIDAZOLE InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9) C7H6N2 0 Marvin 26.1 7 2026-09-22 +BENZIMIDAZOLE InChIKey HYZJCKYKOHLVJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZOATE SMILE [O-]C(=O)c1ccccc1 C7H5O2 -1 Marvin 26.1 7 2026-09-22 +BENZOATE InChI InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5O2 -1 Marvin 26.1 7 2026-09-22 +BENZOATE InChIKey WPYMKLBDIGXBTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BENZOSEMIQUINONE SMILE O[C]1C=CC(=O)C=C1 C6H5O2 0 Marvin 26.1 7 2026-09-22 +BENZOSEMIQUINONE InChI InChI=1S/C6H5O2/c7-5-1-2-6(8)4-3-5/h1-4,7H C6H5O2 0 Marvin 26.1 7 2026-09-22 +BENZOSEMIQUINONE InChIKey XLHUBROMZOAQMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZOYL-ACETATE SMILE [O-]C(=O)CC(=O)c1ccccc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +BENZOYL-ACETATE InChI InChI=1S/C9H8O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)/p-1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +BENZOYL-ACETATE InChIKey HXUIDZOMTRMIOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BENZOYL-L-ARGININE SMILE NC(=[NH2+])NCCCC(N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +BENZOYL-L-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16) C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +BENZOYL-L-ARGININE InChIKey RSYYQCDERUOEFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZOYLCOA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +BENZOYLCOA InChI InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +BENZOYLCOA InChIKey VEVJTUNLALKRNO-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +BENZOYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)C(=O)c1ccccc1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +BENZOYLSUCCINYL-COA InChI InChI=1S/C32H44N7O20P3S/c1-32(2,26(45)29(46)35-9-8-20(40)34-10-11-63-31(47)18(12-21(41)42)23(43)17-6-4-3-5-7-17)14-56-62(53,54)59-61(51,52)55-13-19-25(58-60(48,49)50)24(44)30(57-19)39-16-38-22-27(33)36-15-37-28(22)39/h3-7,15-16,18-19,24-26,30,44-45H,8-14H2,1-2H3,(H,34,40)(H,35,46)(H,41,42)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t18-,19+,24+,25+,26-,30+/m0/s1 C32H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +BENZOYLSUCCINYL-COA InChIKey SGNPJINSCKFITG-BBJTXHABSA-H Marvin 26.1 7 2026-09-22 +BENZYL-2-METHYL-3-OXOBUTANOATE SMILE CC(C(C)=O)C(=O)OCc1ccccc1 C12H14O3 0 Marvin 26.1 7 2026-09-22 +BENZYL-2-METHYL-3-OXOBUTANOATE InChI InChI=1S/C12H14O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3 C12H14O3 0 Marvin 26.1 7 2026-09-22 +BENZYL-2-METHYL-3-OXOBUTANOATE InChIKey OKNHVWOSKITDKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA SMILE C[C@H](O)[C@@H](C)C(=O)OCc1ccccc1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChI InChI=1S/C12H16O3/c1-9(10(2)13)12(14)15-8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3/t9-,10+/m1/s1 C12H16O3 0 Marvin 26.1 7 2026-09-22 +BENZYL-2R3S-2-METHYL-3-HYDROXYBUTANOA InChIKey VDARBCCMTDKLBW-ZJUUUORDSA-N Marvin 26.1 7 2026-09-22 +BENZYL-ALCOHOL SMILE OCc1ccccc1 C7H8O 0 Marvin 26.1 7 2026-09-22 +BENZYL-ALCOHOL InChI InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8O 0 Marvin 26.1 7 2026-09-22 +BENZYL-ALCOHOL InChIKey WVDDGKGOMKODPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZYL-DESULFOGLUCOSINOLATE SMILE OC[C@H]1O[C@@H](S\C(Cc2ccccc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO6S 0 Marvin 26.1 7 2026-09-22 +BENZYL-DESULFOGLUCOSINOLATE InChI InChI=1S/C14H19NO6S/c16-7-9-11(17)12(18)13(19)14(21-9)22-10(15-20)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-20H,6-7H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO6S 0 Marvin 26.1 7 2026-09-22 +BENZYL-DESULFOGLUCOSINOLATE InChIKey QXWFHEDNDCNERW-RFEZBLSLSA-N Marvin 26.1 7 2026-09-22 +BENZYL-ISOTHIOCYANATE SMILE S=C=NCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-22 +BENZYL-ISOTHIOCYANATE InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-22 +BENZYL-ISOTHIOCYANATE InChIKey MDKCFLQDBWCQCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BENZYLAMINE SMILE [NH3+]Cc1ccccc1 C7H10N 1 Marvin 26.1 7 2026-09-22 +BENZYLAMINE InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2/p+1 C7H10N 1 Marvin 26.1 7 2026-09-22 +BENZYLAMINE InChIKey WGQKYBSKWIADBV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BENZYLSUCCINATE SMILE [O-]C(=O)C[C@@H](Cc1ccccc1)C([O-])=O C11H10O4 -2 Marvin 26.1 7 2026-09-22 +BENZYLSUCCINATE InChI InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/p-2/t9-/m1/s1 C11H10O4 -2 Marvin 26.1 7 2026-09-22 +BENZYLSUCCINATE InChIKey GTOFKXZQQDSVFH-SECBINFHSA-L Marvin 26.1 7 2026-09-22 +BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20-,24-,25-,26+,30-/m1/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PDQACDDGSA-H Marvin 26.1 7 2026-09-22 +BERBAMUNINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(Oc4cc(C[C@H]5[NH+](C)CCc6cc(OC)c(O)cc56)ccc4O)cc3)c2cc1O C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +BERBAMUNINE InChI InChI=1S/C36H40N2O6/c1-37-13-11-24-18-34(42-3)32(40)20-27(24)29(37)15-22-5-8-26(9-6-22)44-36-17-23(7-10-31(36)39)16-30-28-21-33(41)35(43-4)19-25(28)12-14-38(30)2/h5-10,17-21,29-30,39-41H,11-16H2,1-4H3/p+2/t29-,30+/m0/s1 C36H42N2O6 2 Marvin 26.1 7 2026-09-22 +BERBAMUNINE InChIKey FDABVSXGAMFQQH-XZWHSSHBSA-P Marvin 26.1 7 2026-09-22 +BERBERINE SMILE COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC C20H18NO4 1 Marvin 26.1 7 2026-09-22 +BERBERINE InChI InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-22 +BERBERINE InChIKey YBHILYKTIRIUTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BERGAPTOL SMILE [O-]c1c2C=CC(=O)Oc2cc2occc12 C11H5O4 -1 Marvin 26.1 7 2026-09-22 +BERGAPTOL InChI InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-22 +BERGAPTOL InChIKey GIJHDGJRTUSBJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BESTATIN SMILE CC(C)CC(N=C([O-])C(O)C([NH3+])Cc1ccccc1)C([O-])=O C16H23N2O4 -1 Marvin 26.1 7 2026-09-22 +BESTATIN InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/p-1 C16H23N2O4 -1 Marvin 26.1 7 2026-09-22 +BESTATIN InChIKey VGGGPCQERPFHOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BETA-ACETYLGLUCOSAMINIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +BETA-ACIDS SMILE CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C([*])=O)=C1[O-] C22H28O4R -1 Marvin 26.1 7 2026-09-22 +BETA-ALANINE-METHYL-ESTER SMILE COC(=O)CC[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-22 +BETA-ALANINE-METHYL-ESTER InChI InChI=1S/C4H9NO2/c1-7-4(6)2-3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-22 +BETA-ALANINE-METHYL-ESTER InChIKey UZCXPYDBYUEZCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BETA-ALANYL-COA SMILE CC([NH3+])C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +BETA-ALANYL-COA InChI InChI=1S/C24H41N8O17P3S/c1-12(25)23(37)53-7-6-27-14(33)4-5-28-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9,25H2,1-3H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-4/t12?,13-,16-,17-,18+,22-/m1/s1 C24H37N8O17P3S -4 Marvin 26.1 7 2026-09-22 +BETA-ALANYL-COA InChIKey OIKPXGRGSUBNRF-FBMOWMAESA-J Marvin 26.1 7 2026-09-22 +BETA-AMINOPROPIONITRILE SMILE [NH3+]CCC#N C3H7N2 1 Marvin 26.1 7 2026-09-22 +BETA-AMINOPROPIONITRILE InChI InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2/p+1 C3H7N2 1 Marvin 26.1 7 2026-09-22 +BETA-AMINOPROPIONITRILE InChIKey AGSPXMVUFBBBMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BETA-CYCLOPIAZONATE SMILE CC(C)=CCc1cccc2[nH]cc(C[C@@H]3N=C([O-])\C(=C(\C)O)C3=O)c12 C20H21N2O3 -1 Marvin 26.1 7 2026-09-22 +BETA-CYCLOPIAZONATE InChI InChI=1S/C20H22N2O3/c1-11(2)7-8-13-5-4-6-15-18(13)14(10-21-15)9-16-19(24)17(12(3)23)20(25)22-16/h4-7,10,16,21,23H,8-9H2,1-3H3,(H,22,25)/p-1/b17-12-/t16-/m0/s1 C20H21N2O3 -1 Marvin 26.1 7 2026-09-22 +BETA-CYCLOPIAZONATE InChIKey HLDTVPRYVAHRIQ-BQGMYUGNSA-M Marvin 26.1 7 2026-09-22 +BETA-D-FRUCTOSE SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +BETA-D-FRUCTOSE InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +BETA-D-FRUCTOSE InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-22 +BETA-D-GAL-1-3-D-GLCNAC SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +BETA-D-GAL-1-3-D-GLCNAC InChI InChI=1S/C14H25NO11/c1-4(18)15-7-12(9(20)6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +BETA-D-GAL-1-3-D-GLCNAC InChIKey HMQPEDMEOBLSQB-RPHKZZMBSA-M Marvin 26.1 7 2026-09-22 +BETA-D-GALACTOSYL-ETCETERA-GALACTOSAMINY SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8+,9-,10+,11-,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +BETA-D-GALACTOSYL-ETCETERA-GLUCOSAMINE InChIKey KFEUJDWYNGMDBV-RPHKZZMBSA-M Marvin 26.1 7 2026-09-22 +BETA-D-GALACTOSYL-R SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +BETA-D-GLUCOSYL-14-N-ACETYL-D-GLUCOSAMI InChIKey UUCCUHBMBRNBLG-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +BETA-D-MANNOSYLPHOSPHODECAPRENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C56H92O9P -1 Marvin 26.1 7 2026-09-22 +BETA-D-MANNOSYLPHOSPHODECAPRENOL InChI InChI=1S/C56H93O9P/c1-42(2)21-12-22-43(3)23-13-24-44(4)25-14-26-45(5)27-15-28-46(6)29-16-30-47(7)31-17-32-48(8)33-18-34-49(9)35-19-36-50(10)37-20-38-51(11)39-40-63-66(61,62)65-56-55(60)54(59)53(58)52(41-57)64-56/h21,23,25,27,29,31,33,35,37,39,52-60H,12-20,22,24,26,28,30,32,34,36,38,40-41H2,1-11H3,(H,61,62)/p-1/b43-23+,44-25-,45-27-,46-29-,47-31-,48-33-,49-35-,50-37-,51-39-/t52-,53-,54+,55+,56+/m1/s1 C56H92O9P -1 Marvin 26.1 7 2026-09-22 +BETA-D-MANNOSYLPHOSPHODECAPRENOL InChIKey IZYKMCBAFWNSLO-YOQBOTJHSA-M Marvin 26.1 7 2026-09-22 +BETA-D-XYLOSE SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +BETA-D-XYLOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +BETA-D-XYLOSE InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-22 +BETA-GLUCOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +BETA-GLUCOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6?/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +BETA-GLUCOSE-16-DIPHOSPHATE InChIKey RWHOZGRAXYWRNX-GASJEMHNSA-J Marvin 26.1 7 2026-09-22 +BETA-GLUCOSIDES SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +BETA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +BETA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +BETA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-22 +BETA-HYDROXY-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT SMILE C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-22 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1/t13-,14-,15-,16-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-22 +BETA-HYDROXYANDROST-5-EN-17-ONE-3-SULFAT InChIKey CZWCKYRVOZZJNM-USOAJAOKSA-M Marvin 26.1 7 2026-09-22 +BETA-KETO-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +BETA-KOJIBIOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +BETA-KOJIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +BETA-KOJIBIOSE InChIKey HIWPGCMGAMJNRG-LIZSDCNHSA-N Marvin 26.1 7 2026-09-22 +BETA-L-ARABINOSE SMILE O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +BETA-L-ARABINOSE InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +BETA-L-ARABINOSE InChIKey SRBFZHDQGSBBOR-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +BETA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +BETA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +BETA-TOCOPHEROL InChIKey WGVKWNUPNGFDFJ-DQCZWYHMSA-N Marvin 26.1 7 2026-09-22 +BETAINE SMILE C[N+](C)(C)CC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +BETAINE InChI InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +BETAINE InChIKey KWIUHFFTVRNATP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BETAINE-ALDEHYDE-HYDRATE SMILE C[N+](C)(C)CC(O)O C5H14NO2 1 Marvin 26.1 7 2026-09-22 +BETAINE-ALDEHYDE-HYDRATE InChI InChI=1S/C5H14NO2/c1-6(2,3)4-5(7)8/h5,7-8H,4H2,1-3H3/q+1 C5H14NO2 1 Marvin 26.1 7 2026-09-22 +BETAINE-ALDEHYDE-HYDRATE InChIKey HEHORKLRCFPRON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BETAINE_ALDEHYDE SMILE C[N+](C)(C)CC=O C5H12NO 1 Marvin 26.1 7 2026-09-22 +BETAINE_ALDEHYDE InChI InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 C5H12NO 1 Marvin 26.1 7 2026-09-22 +BETAINE_ALDEHYDE InChIKey SXKNCCSPZDCRFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BFP SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3OR4 6 Marvin 26.1 7 2026-09-22 +BH4NA SMILE [BH4-].[Na+] H4BNa 0 Marvin 26.1 7 2026-09-22 +BH4NA InChI InChI=1S/BH4.Na/h1H4;/q-1;+1 H4BNa 0 Marvin 26.1 7 2026-09-22 +BH4NA InChIKey YOQDYZUWIQVZSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BIFURCOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +BIFURCOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(7-40-23(6-29)19(37)14(32)10(3-27)43-23)20(38)15(33)11(44-24)4-39-22(5-28)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +BIFURCOSE InChIKey MMYFQTWHKPSUDE-DLQNOBSRSA-N Marvin 26.1 7 2026-09-22 +BILIRUBIN SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN InChIKey BPYKTIZUTYGOLE-IFADSCNNSA-J Marvin 26.1 7 2026-09-22 +BILIRUBIN-BISGLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN-BISGLUCURONOSIDE InChI InChI=1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-4/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1 C45H48N4O18 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN-BISGLUCURONOSIDE InChIKey MJRDPCMIUPHHDA-JVFYBLIPSA-J Marvin 26.1 7 2026-09-22 +BILIRUBIN-GLUCURONOSIDE SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN-GLUCURONOSIDE InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(50)42-26)10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +BILIRUBIN-GLUCURONOSIDE InChIKey AUAPFMDMEQONFY-BSQFLWIKSA-J Marvin 26.1 7 2026-09-22 +BILIVERDINE SMILE CC1=C(C=C)\C(=C\c2[nH]c(\C=C3/[NH+]=C(/C=C4\N=C([O-])C(C=C)=C4C)C(C)=C3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +BILIVERDINE InChI InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +BILIVERDINE InChIKey QBUVFDKTZJNUPP-BBROENKCSA-K Marvin 26.1 7 2026-09-22 +BIO-5-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2SC[C@@H]3[NH+]=C([O-])N[C@H]23)[C@@H](O)[C@H]1O C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +BIO-5-AMP InChI InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1 C20H28N7O9PS 0 Marvin 26.1 7 2026-09-22 +BIO-5-AMP InChIKey UTQCSTJVMLODHM-RHCAYAJFSA-N Marvin 26.1 7 2026-09-22 +BIOCHANIN-A SMILE COc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C16H11O5 -1 Marvin 26.1 7 2026-09-22 +BIOCHANIN-A InChI InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +BIOCHANIN-A InChIKey WUADCCWRTIWANL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BIOPTERIN SMILE CC(O)C(O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +BIOPTERIN InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17) C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +BIOPTERIN InChIKey FEMXZDUTFRTWPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BIOTIN SMILE [O-]C(=O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H15N2O3S -1 Marvin 26.1 7 2026-09-22 +BIOTIN InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9-/m0/s1 C10H15N2O3S -1 Marvin 26.1 7 2026-09-22 +BIOTIN InChIKey YBJHBAHKTGYVGT-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-22 +BIPHENYL SMILE c1ccc(cc1)-c1ccccc1 C12H10 0 Marvin 26.1 7 2026-09-22 +BIPHENYL InChI InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H C12H10 0 Marvin 26.1 7 2026-09-22 +BIPHENYL InChIKey ZUOUZKKEUPVFJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BIPHENYL-23-DIOL SMILE Oc1cccc(c1O)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-22 +BIPHENYL-23-DIOL InChI InChI=1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-22 +BIPHENYL-23-DIOL InChIKey YKOQAAJBYBTSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BIS-GAMMA-GLUTAMYLCYSTINE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-22 +BIS-GAMMA-GLUTAMYLCYSTINE InChI InChI=1S/C16H26N4O10S2/c17-7(13(23)24)1-3-11(21)19-9(15(27)28)5-31-32-6-10(16(29)30)20-12(22)4-2-8(18)14(25)26/h7-10H,1-6,17-18H2,(H,19,21)(H,20,22)(H,23,24)(H,25,26)(H,27,28)(H,29,30)/p-4/t7-,8-,9-,10-/m0/s1 C16H22N4O10S2 -4 Marvin 26.1 7 2026-09-22 +BIS-GAMMA-GLUTAMYLCYSTINE InChIKey GOZJYXJJQVGDOJ-XKNYDFJKSA-J Marvin 26.1 7 2026-09-22 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6P -2 Marvin 26.1 7 2026-09-22 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChI InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-/m0/s1 C43H71O6P -2 Marvin 26.1 7 2026-09-22 +BIS-GERANYLGERANYLGLYCEROL-PHOSPHATE InChIKey WHMXLRRVANEOOG-MVFIEKMPSA-L Marvin 26.1 7 2026-09-22 +BIS-P-NITROPHENOLPHOSPHATE SMILE [O-][N+](=O)c1ccc(OP([O-])(=O)Oc2ccc(cc2)[N+]([O-])=O)cc1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-22 +BIS-P-NITROPHENOLPHOSPHATE InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)/p-1 C12H8N2O8P -1 Marvin 26.1 7 2026-09-22 +BIS-P-NITROPHENOLPHOSPHATE InChIKey MHSVUSZEHNVFKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BIS2-ETHYLHEXYLPHTHALATE SMILE CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC C24H38O4 0 Marvin 26.1 7 2026-09-22 +BIS2-ETHYLHEXYLPHTHALATE InChI InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 C24H38O4 0 Marvin 26.1 7 2026-09-22 +BIS2-ETHYLHEXYLPHTHALATE InChIKey BJQHLKABXJIVAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BISGLYCEROPHOSPHOGLYCEROL SMILE OCC(O)COP([O-])(=O)OCC(O)COP([O-])(=O)OCC(O)CO C9H20O13P2 -2 Marvin 26.1 7 2026-09-22 +BISGLYCEROPHOSPHOGLYCEROL InChI InChI=1S/C9H22O13P2/c10-1-7(12)3-19-23(15,16)21-5-9(14)6-22-24(17,18)20-4-8(13)2-11/h7-14H,1-6H2,(H,15,16)(H,17,18)/p-2 C9H20O13P2 -2 Marvin 26.1 7 2026-09-22 +BISGLYCEROPHOSPHOGLYCEROL InChIKey RCBRFGAYXGRKBS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +BISOHMYR-GLC SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +BISOHMYR-GLC InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +BISOHMYR-GLC InChIKey HLDJGHAAKRKPAV-QDORLFPLSA-J Marvin 26.1 7 2026-09-22 +BISOHMYR-GLUCOSAMINYL-1P SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +BISOHMYR-GLUCOSAMINYL-1P InChI InChI=1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/p-3/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63NO12P -3 Marvin 26.1 7 2026-09-22 +BISOHMYR-GLUCOSAMINYL-1P InChIKey HEHQDWUWJVPREQ-XQJZMFRCSA-K Marvin 26.1 7 2026-09-22 +BLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])C(N)=[NH2+] C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +BLASTICIDIN-S InChI InChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +BLASTICIDIN-S InChIKey CXNPLSGKWMLZPZ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-22 +BORATE SMILE OB(O)O H3BO3 0 Marvin 26.1 7 2026-09-22 +BORATE InChI InChI=1S/BH3O3/c2-1(3)4/h2-4H H3BO3 0 Marvin 26.1 7 2026-09-22 +BORATE InChIKey KGBXLFKZBHKPEV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BOROHYDRIDE SMILE [BH4-] H4B -1 Marvin 26.1 7 2026-09-22 +BOROHYDRIDE InChI InChI=1S/BH4/h1H4/q-1 H4B -1 Marvin 26.1 7 2026-09-22 +BOROHYDRIDE InChIKey CROBTXVXNQNKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BR- SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-22 +BR- InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-22 +BR- InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BRIJ97 SMILE CCCCCCCC\C=C/CCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO C38H76O11 0 Marvin 26.1 7 2026-09-22 +BRIJ97 InChI InChI=1S/C38H76O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-40-21-23-42-25-27-44-29-31-46-33-35-48-37-38-49-36-34-47-32-30-45-28-26-43-24-22-41-20-18-39/h9-10,39H,2-8,11-38H2,1H3/b10-9- C38H76O11 0 Marvin 26.1 7 2026-09-22 +BRIJ97 InChIKey QYOVMAREBTZLBT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +BROMOACETATE SMILE [O-]C(=O)CBr C2H2BrO2 -1 Marvin 26.1 7 2026-09-22 +BROMOACETATE InChI InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2BrO2 -1 Marvin 26.1 7 2026-09-22 +BROMOACETATE InChIKey KDPAWGWELVVRCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BROMOBENZENE SMILE Brc1ccccc1 C6H5Br 0 Marvin 26.1 7 2026-09-22 +BROMOBENZENE InChI InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H C6H5Br 0 Marvin 26.1 7 2026-09-22 +BROMOBENZENE InChIKey QARVLSVVCXYDNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUFOTENINE SMILE C[NH+](C)CCC1=CNc2ccc(O)cc12 C12H17N2O 1 Marvin 26.1 7 2026-09-22 +BUFOTENINE InChI InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3/p+1 C12H17N2O 1 Marvin 26.1 7 2026-09-22 +BUFOTENINE InChIKey VTTONGPRPXSUTJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BUT-2-ENOYL-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +BUTADIENE SMILE C=CC=C C4H6 0 Marvin 26.1 7 2026-09-22 +BUTADIENE InChI InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 C4H6 0 Marvin 26.1 7 2026-09-22 +BUTADIENE InChIKey KAKZBPTYRLMSJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUTANAL SMILE CCCC=O C4H8O 0 Marvin 26.1 7 2026-09-22 +BUTANAL InChI InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3 C4H8O 0 Marvin 26.1 7 2026-09-22 +BUTANAL InChIKey ZTQSAGDEMFDKMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUTANEDIOL SMILE C[C@@H](O)[C@@H](C)O C4H10O2 0 Marvin 26.1 7 2026-09-22 +BUTANEDIOL InChI InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-22 +BUTANEDIOL InChIKey OWBTYPJTUOEWEK-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +BUTANOL SMILE CCCCO C4H10O 0 Marvin 26.1 7 2026-09-22 +BUTANOL InChI InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3 C4H10O 0 Marvin 26.1 7 2026-09-22 +BUTANOL InChIKey LRHPLDYGYMQRHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUTEIN SMILE Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +BUTEIN InChI InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ C15H12O5 0 Marvin 26.1 7 2026-09-22 +BUTEIN InChIKey AYMYWHCQALZEGT-ORCRQEGFSA-N Marvin 26.1 7 2026-09-22 +BUTHIONINE-SULFOXIMINE SMILE CCCCS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C8H18N2O3S 0 Marvin 26.1 7 2026-09-22 +BUTHIONINE-SULFOXIMINE InChI InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-,14?/m0/s1 C8H18N2O3S 0 Marvin 26.1 7 2026-09-22 +BUTHIONINE-SULFOXIMINE InChIKey KJQFBVYMGADDTQ-CVSPRKDYSA-N Marvin 26.1 7 2026-09-22 +BUTYL-HYDROPEROXIDE SMILE CC(C)(C)OO C4H10O2 0 Marvin 26.1 7 2026-09-22 +BUTYL-HYDROPEROXIDE InChI InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +BUTYL-HYDROPEROXIDE InChIKey CIHOLLKRGTVIJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUTYLAMINE SMILE CCCC[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-22 +BUTYLAMINE InChI InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +BUTYLAMINE InChIKey HQABUPZFAYXKJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +BUTYRAMIDE SMILE CCCC(O)=N C4H9NO 0 Marvin 26.1 7 2026-09-22 +BUTYRAMIDE InChI InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6) C4H9NO 0 Marvin 26.1 7 2026-09-22 +BUTYRAMIDE InChIKey DNSISZSEWVHGLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +BUTYRIC_ACID SMILE CCCC([O-])=O C4H7O2 -1 Marvin 26.1 7 2026-09-22 +BUTYRIC_ACID InChI InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2 -1 Marvin 26.1 7 2026-09-22 +BUTYRIC_ACID InChIKey FERIUCNNQQJTOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +BUTYRYL-COA SMILE CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +BUTYRYL-COA InChI InChI=1S/C25H42N7O17P3S/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +BUTYRYL-COA InChIKey CRFNGMNYKDXRTN-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +BUTYRYL-P SMILE CCCC(=O)OP([O-])([O-])=O C4H7O5P -2 Marvin 26.1 7 2026-09-22 +BUTYRYL-P InChI InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/p-2 C4H7O5P -2 Marvin 26.1 7 2026-09-22 +BUTYRYL-P InChIKey JSHMCUNOMIZJDJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Bacillus-Cereus-HF-PS-Polysaccharide SMILE C[C@H]1O[C@H](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)[C@H](NC(C)=O)[C@@H](O)[C@H]1NC(=O)CC[C@@H](O[C@H]1O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]1O)C([O-])=O C27H42N3O18R2 -1 Marvin 26.1 7 2026-09-22 +Bacillus-Teichuronic-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7NC(C)=O)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C96H143N12O69PR -7 Marvin 26.1 7 2026-09-22 +Bacteriochlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5CCc(cc1[nH]2)[nH+]5)[nH]4)n3 C20H19N4 1 Marvin 26.1 7 2026-09-22 +Bacteriochlorins InChI InChI=1S/C20H18N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-4,9-12,21,24H,5-8H2/p+1/b15-9-,16-10-,19-11-,20-12- C20H19N4 1 Marvin 26.1 7 2026-09-22 +Bacteriochlorins InChIKey FWBFDXIBOYYUPH-DBLYXWCISA-O Marvin 26.1 7 2026-09-22 +Bacteriochlorophyll-a SMILE *[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C53H69MgN4O6R 0 Marvin 26.1 7 2026-09-22 +Bacteriochlorophyll-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C48H53MgN4O5R3 0 Marvin 26.1 7 2026-09-22 +Bacteriochlorophyllide-d SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O4R3 -1 Marvin 26.1 7 2026-09-22 +Bacteriochlorophyllide-f SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H28MgN4O5R3 -1 Marvin 26.1 7 2026-09-22 +Basic-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Behenoyl-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Benzoin SMILE OC(C(=O)c1ccccc1)c1ccccc1 C14H12O2 0 Marvin 26.1 7 2026-09-22 +Benzoin InChI InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-22 +Benzoin InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Benzylacylouridines SMILE [*]CC([*])OC([*])N1C=C(Cc2cccc([*])c2)C(=O)NC1=O C14H12N2O3R4 0 Marvin 26.1 7 2026-09-22 +Beta-3-hydroxybutyryl-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-3-hydroxybutyryl-TYPE-I-FAS-ACPs SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-Allophycocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Beta-Aspartyl-Peptides SMILE [NH3+][C@@H](CC(=O)NC([*])C([*])=O)C([O-])=O C6H8N2O4R2 0 Marvin 26.1 7 2026-09-22 +Beta-C-phycocyanin-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Beta-C-phycocyanin-PCB82 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Beta-D-Fructofuranosides SMILE OC[C@H]1O[C@@](CO)(O[*])[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Beta-D-Galactosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Beta-D-Glucuronides SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +Beta-D-Mannosides SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Beta-D-fucosides SMILE C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Beta-D-glucan-w-C-3-substitution SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O[*])[C@H]2O)[C@@H]1O C12H19O11R3 0 Marvin 26.1 7 2026-09-22 +Beta-D-glucosides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Beta-Galactofuranosides SMILE OC[C@@H](O)C1O[C@@H](O[*])[C@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Beta-Glucoside-6-P SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@@H](O[*])[C@@H]1O C6H10O9PR -2 Marvin 26.1 7 2026-09-22 +Beta-Glycosylated-Hydroxymethylated-DNAs SMILE NC1=NC(=O)N(C=C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C16H23N3O16P2R2 -2 Marvin 26.1 7 2026-09-22 +Beta-L-Rhamnosides SMILE C[C@@H]1O[C@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Beta-L-arabinosides SMILE O[C@H]1CO[C@H](O[*])[C@H](O)[C@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +Beta-Lactams SMILE [*]C1C([*])C(=O)N1[*] C3H2NOR3 0 Marvin 26.1 7 2026-09-22 +Beta-OH-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(O)cc1 C23H36N4O11PR2S 1 Marvin 26.1 7 2026-09-22 +Beta-Phycoerythrocyanins-PCB155 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Beta-Phycoerythrocyanins-PCB84 SMILE CCC1=C(C)\C(NC1=O)=C\C1=N\C(=C/c2[nH]c(\C=C3/NC(=O)[C@H](C)C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +Beta-Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Beta-Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +Beta-amino-acids SMILE [NH3+]C([*])CC([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +Beta-hydroxy-Trp-Tryptophanyl-CP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@@H](O)c1c[nH]c2ccccc12 C25H37N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +Beta-hydroxydecanoyl-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-hydroxydecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-hydroxynonanoyl-ACPs SMILE CCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-keto-Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C(=O)c1ccc(O)cc1 C23H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Beta-lactones SMILE [*]C1OC(=O)C1[*] C3H2O2R2 0 Marvin 26.1 7 2026-09-22 +Beta-phellandrene SMILE CC(C)C1CCC(=C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-22 +Beta-phellandrene InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3 C10H16 0 Marvin 26.1 7 2026-09-22 +Beta-phellandrene InChIKey LFJQCDVYDGGFCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Beta-phosphoglucomutase SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +Beta-tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Beta-tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9R2 -2 Marvin 26.1 7 2026-09-22 +Beta-tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6R2 -1 Marvin 26.1 7 2026-09-22 +Beta-tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12R3 -2 Marvin 26.1 7 2026-09-22 +Beta-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8R2 -2 Marvin 26.1 7 2026-09-22 +Biotin-EC6-4-1-4 SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3R2S 1 Marvin 26.1 7 2026-09-22 +Biotinylated-MadF-Proteins SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C16H27N4O3R2S 1 Marvin 26.1 7 2026-09-22 +Bis-NAC-GLC-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]2O)O[C@@H]1CO C28H47N2O21R2 0 Marvin 26.1 7 2026-09-22 +Bisdiphospho-myo-inositol-polyphosphates SMILE OP([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C1OP([O-])(=O)OP(O)([O-])=O C6H8O30P8 -12 Marvin 26.1 7 2026-09-22 +Bisdiphospho-myo-inositol-polyphosphates InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-12 C6H8O30P8 -12 Marvin 26.1 7 2026-09-22 +Bisdiphospho-myo-inositol-polyphosphates InChIKey GXPFHIDIIMSLOF-UHFFFAOYSA-B Marvin 26.1 7 2026-09-22 +Bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H73N17O21RS2 1 Marvin 26.1 7 2026-09-22 +Bmp1-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Bmp1-dibromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Br)c(Br)[nH]1 C19H27Br2N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Bmp1-monobromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Br)[nH]1 C19H28BrN4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Bmp1-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Bmp1-tribromopyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1[nH]c(Br)c(Br)c1Br C19H26Br3N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Brachyurin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Branched-Alkanes SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Branched-GDGTs SMILE OC[C@H]1CO[*]O[C@@H](CO)CO[*]O1 C6H12O6R2 0 Marvin 26.1 7 2026-09-22 +Branched-L-arabinans SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@@H]5O[C@@H](OC[C@@H]6O[C@@H](O[*])[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H]3O)O[C@H]2CO[C@@H]2O[C@@H](CO[*])[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C40H64O33R2 0 Marvin 26.1 7 2026-09-22 +Branched-Nonanoyl-BryA-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +Branched-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@H]3OC[C@H]3O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C42H70O36R2 0 Marvin 26.1 7 2026-09-22 +Branched-truncated-alpha-1-6-mannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O)[C@@H]3O)O[C@H]2OC[C@H]2O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C30H50O26R2 0 Marvin 26.1 7 2026-09-22 +Brassicasteryl-Esters SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H45O2R 0 Marvin 26.1 7 2026-09-22 +Brassinolide-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)C3CC[C@]12C)O[*] C28H44O6R4 0 Marvin 26.1 7 2026-09-22 +Bromide SMILE Br[*] BrR 0 Marvin 26.1 7 2026-09-22 +BryA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BryB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BryC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BryD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BryP-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BryU-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +BtrI-Acyl-Carrier-Proteins SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Bulgecins SMILE CC([O-])=NC1C(O)C(OS([O-])(=O)=O)C(CO)OC1OC1CC([NH2+]C1CO)C(C)=O C15H25N2O11S -1 Marvin 26.1 7 2026-09-22 +Bulgecins InChI InChI=1S/C15H26N2O11S/c1-6(20)8-3-10(9(4-18)17-8)26-15-12(16-7(2)21)13(22)14(11(5-19)27-15)28-29(23,24)25/h8-15,17-19,22H,3-5H2,1-2H3,(H,16,21)(H,23,24,25)/p-1 C15H25N2O11S -1 Marvin 26.1 7 2026-09-22 +Bulgecins InChIKey LMHGOLSAOCIKRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Butanoyl-ACPs SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Butanoyl-TYPE-I-FAS-ACPs SMILE CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Butirosins SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +Butirosins InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14?,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +Butirosins InChIKey XEQLFNPSYWZPOW-KRKVEZTKSA-Q Marvin 26.1 7 2026-09-22 +C-3-NONENAL SMILE CCCCC\C=C\CC=O C9H16O 0 Marvin 26.1 7 2026-09-22 +C-3-NONENAL InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h6-7,9H,2-5,8H2,1H3/b7-6+ C9H16O 0 Marvin 26.1 7 2026-09-22 +C-3-NONENAL InChIKey YXEAENVLZOODMT-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +C-DI-GMP SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +C-DI-GMP InChI InChI=1S/C20H22N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H6-2,21,22,25,26,27,28,33,34,35,36,37,38)/q-2/p-2/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H20N10O14P2 -4 Marvin 26.1 7 2026-09-22 +C-DI-GMP InChIKey YISRFEUMKJLANL-MHARETSRSA-L Marvin 26.1 7 2026-09-22 +C-nitro-compounds SMILE [O-][N+](=O)C[*] CH2NO2R 0 Marvin 26.1 7 2026-09-22 +C-nitroso-compounds SMILE [*]CN=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +C-terminal-Amino-Acids SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +C-terminal-HypE-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +C-terminal-HypE-S-carboxamidyl-L-Cysteine SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3RS 0 Marvin 26.1 7 2026-09-22 +C-terminal-L-Ala-L-Cys SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](CS)C([O-])=O C6H11N2O3RS 0 Marvin 26.1 7 2026-09-22 +C-terminal-L-Cysteine SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +C-terminal-L-alanine SMILE C[C@H]([NH2+][*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +C1 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-22 +C1 InChI InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-11/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H54N9O28P2 -11 Marvin 26.1 7 2026-09-22 +C1 InChIKey IMWOXEZVYQDRDF-MCZXNMLPSA-C Marvin 26.1 7 2026-09-22 +C14-Asn-Ala-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H63N6O12PR2S 0 Marvin 26.1 7 2026-09-22 +C14-Asn-Butan-2-aminyl-Acet-ClbB-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N6O12PR2S 0 Marvin 26.1 7 2026-09-22 +C14-Asn-Butan-2-aminyl-Malonyl-ClbC-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H69N6O13PR2S 0 Marvin 26.1 7 2026-09-22 +C14-Asn-C4aminyl-Malonyl-Sam-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)N[C@@H](CC[S@+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H91N12O17PR2S2 2 Marvin 26.1 7 2026-09-22 +C14-Asn-ClbN-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N5O11PR2S 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyc-Ac-G-C-G-C-G-ClbO-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)[C@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C57H87N12O18PR2S3 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyclo-Ac-ClbI-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C45H76N7O15PR2S 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyclo-Ac-G-C-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H82N9O16PR2S2 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyclo-Ac-G-C-G-C-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C55H84N11O17PR2S3 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyclo-Ac-G-C-G-ClbK-PKS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCc1nc(cs1)C(=O)[C@@H](N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H83N10O17PR2S2 0 Marvin 26.1 7 2026-09-22 +C14-N-but-mal-Cyclo-Ac-G-ClbJ-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C47H79N8O16PR2S 0 Marvin 26.1 7 2026-09-22 +C16-Ceramides SMILE CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +C18-Phytoceramides SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4R 0 Marvin 26.1 7 2026-09-22 +C18-Steroids SMILE CC12CCCC1C1CCC3CCCCC3C1CC2 C18H30 0 Marvin 26.1 7 2026-09-22 +C18-Steroids InChI InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3 C18H30 0 Marvin 26.1 7 2026-09-22 +C18-Steroids InChIKey GRXPVLPQNMUNNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19-Steroids SMILE CC12CCCC1C1CCC3CCCCC3(C)C1CC2 C19H32 0 Marvin 26.1 7 2026-09-22 +C19-Steroids InChI InChI=1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3 C19H32 0 Marvin 26.1 7 2026-09-22 +C19-Steroids InChIKey QZLYKIGBANMMBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C19SKELETON SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O4 -1 Marvin 26.1 7 2026-09-22 +C19SKELETON InChI InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12+,13+,14+,17-,18-,19+/m0/s1 C19H23O4 -1 Marvin 26.1 7 2026-09-22 +C19SKELETON InChIKey MHVYWTXXZIFXDT-NCZVAQAKSA-M Marvin 26.1 7 2026-09-22 +C2 SMILE CC(O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C2 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87?/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C2 InChIKey QSVYTJPCVMYPIS-HDFHLOPTSA-D Marvin 26.1 7 2026-09-22 +C20-Phytoceramides SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C21H42NO4R 0 Marvin 26.1 7 2026-09-22 +C20SKELETON SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-22 +C20SKELETON InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13-,14+,15-,18-,19+,20-/m0/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-22 +C20SKELETON InChIKey UJFQJDAESQJXTG-ZXNKCSPYSA-L Marvin 26.1 7 2026-09-22 +C21-Steroids SMILE CC(=O)C1CCC2C3CCC4CC([*])CCC4(C)C3CCC12C C21H33OR 0 Marvin 26.1 7 2026-09-22 +C27-22S-hydroxysteroid SMILE CC(C)CC[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48O 0 Marvin 26.1 7 2026-09-22 +C27-22S-hydroxysteroid InChI InChI=1S/C27H48O/c1-18(2)9-14-25(28)19(3)22-12-13-23-21-11-10-20-8-6-7-16-26(20,4)24(21)15-17-27(22,23)5/h18-25,28H,6-17H2,1-5H3/t19?,20?,21?,22?,23?,24?,25-,26?,27?/m0/s1 C27H48O 0 Marvin 26.1 7 2026-09-22 +C27-22S-hydroxysteroid InChIKey OLYXNPLLTCKGPC-SZMCTDDBSA-N Marvin 26.1 7 2026-09-22 +C27-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H78N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C27-Steroids SMILE CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C27H48 0 Marvin 26.1 7 2026-09-22 +C27-Steroids InChI InChI=1S/C27H48/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h19-25H,6-18H2,1-5H3 C27H48 0 Marvin 26.1 7 2026-09-22 +C27-Steroids InChIKey XIIAYQZJNBULGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C28-22S-hydroxysteroid SMILE CC(C)C(C)C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-22 +C28-22S-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22?,23?,24?,25?,26-,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-22 +C28-22S-hydroxysteroid InChIKey XCYIMZFGSRPMQH-YVXPVVMSSA-N Marvin 26.1 7 2026-09-22 +C28-3-beta-hydroxysteroid SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4C[C@@H](O)CCC4(C)C3CCC12C C28H50O 0 Marvin 26.1 7 2026-09-22 +C28-3-beta-hydroxysteroid InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19?,20?,21?,22-,23?,24?,25?,26?,27?,28?/m0/s1 C28H50O 0 Marvin 26.1 7 2026-09-22 +C28-3-beta-hydroxysteroid InChIKey ARYTXMNEANMLMU-HFDUOMAPSA-N Marvin 26.1 7 2026-09-22 +C28-Steroids SMILE CC(C)C(C)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C C28H50 0 Marvin 26.1 7 2026-09-22 +C28-Steroids InChI InChI=1S/C28H50/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h19-26H,7-18H2,1-6H3 C28H50 0 Marvin 26.1 7 2026-09-22 +C28-Steroids InChIKey WAAWMJYYKITCGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C29-22S-hydroxysteroid SMILE CCC(C[C@H](O)C(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52O 0 Marvin 26.1 7 2026-09-22 +C29-22S-hydroxysteroid InChI InChI=1S/C29H52O/c1-7-21(19(2)3)18-27(30)20(4)24-13-14-25-23-12-11-22-10-8-9-16-28(22,5)26(23)15-17-29(24,25)6/h19-27,30H,7-18H2,1-6H3/t20?,21?,22?,23?,24?,25?,26?,27-,28?,29?/m0/s1 C29H52O 0 Marvin 26.1 7 2026-09-22 +C29-22S-hydroxysteroid InChIKey TVGPNLFBDBNZSL-GPVPRDKBSA-N Marvin 26.1 7 2026-09-22 +C29-Mycolipanoyl-MSL3 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H82N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C29-Steroids SMILE CCC(CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C)C(C)C C29H52 0 Marvin 26.1 7 2026-09-22 +C29-Steroids InChI InChI=1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3 C29H52 0 Marvin 26.1 7 2026-09-22 +C29-Steroids InChIKey GKBHKNPLNHLYHT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +C3 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +C3 InChI InChI=1S/C40H65N9O26P2/c1-16(32(57)44-18(3)37(61)62)43-35(60)21(8-6-7-12-41)46-25(52)10-9-22(38(63)64)47-33(58)17(2)42-34(59)19(4)71-31-27(45-20(5)51)39(73-23(14-50)29(31)55)74-77(68,69)75-76(66,67)70-15-24-28(54)30(56)36(72-24)49-13-11-26(53)48-40(49)65/h11,13,16-19,21-24,27-31,36,39,50,54-56H,6-10,12,14-15,41H2,1-5H3,(H,42,59)(H,43,60)(H,44,57)(H,45,51)(H,46,52)(H,47,58)(H,61,62)(H,63,64)(H,66,67)(H,68,69)(H,48,53,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,39-/m1/s1 C40H55N9O26P2 -10 Marvin 26.1 7 2026-09-22 +C3 InChIKey PFMVORMCVGOQKR-XNCOKRRHSA-D Marvin 26.1 7 2026-09-22 +C30-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H84N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C32-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +C32-mycocerosyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H88N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C34-Botryococcenes SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CCC(C)C(\C)=C/CC(C)C(C)=C)C=C C34H58 0 Marvin 26.1 7 2026-09-22 +C34-Botryococcenes InChI InChI=1S/C34H58/c1-14-34(13,24-22-33(12)32(11)20-18-29(8)26(4)5)23-21-27(6)15-16-30(9)31(10)19-17-28(7)25(2)3/h14,20-21,23,27-30,33H,1-2,4,10,15-19,22,24H2,3,5-9,11-13H3/b23-21+,32-20- C34H58 0 Marvin 26.1 7 2026-09-22 +C34-Botryococcenes InChIKey RTJNCOBGELQZOV-RGELNFILSA-N Marvin 26.1 7 2026-09-22 +C34-carboxyphthiodiolenone-PpsAE SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCC\C=C(/C)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +C37-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +C37-phenolcarboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O)cc1 C51H86N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +C37-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C51H98N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C4 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-22 +C4 InChI InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-9/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69+,70-,71-,73+,74-,75-,77-,78-,79-,86-/m1/s1 C86H134N7O21P2 -9 Marvin 26.1 7 2026-09-22 +C4 InChIKey SULOOAFLXMQJSF-OGDYFQGPSA-E Marvin 26.1 7 2026-09-22 +C40-hydroxyphthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +C40-phthioceranyl-PKS2 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H104N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +C5 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C5 InChI InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/p-10/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87-/m1/s1 C87H133N7O23P2 -10 Marvin 26.1 7 2026-09-22 +C5 InChIKey PNWZQTONLRRPST-KLDRQJOASA-D Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])C([O-])=O)[C@H](O)[C@H]1N=C(C)[O-] C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA InChI InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-5/b49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 C71H111N2O18P2 -5 Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA InChIKey IGGGNUSEBUZFTR-VKNDNNCMSA-I Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA-FUC4NAC SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA-FUC4NAC InChI InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-6/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 C79H123N3O22P2 -6 Marvin 26.1 7 2026-09-22 +C55-PP-GLCNAC-MANNACA-FUC4NAC InChIKey PSONHUYFSWYIME-QSIPGKSISA-H Marvin 26.1 7 2026-09-22 +C6 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +C6 InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94+,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +C6 InChIKey OXJNZXDFVLDLEI-MBCYCBSHSA-C Marvin 26.1 7 2026-09-22 +C7 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-22 +C7 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-22 +C7 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 2026-09-22 +C78-alpha-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C([*])=O C78H151O2R 0 Marvin 26.1 7 2026-09-22 +C8 SMILE [NH3+][C@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +C8 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +C8 InChIKey GMKMEZVLHJARHF-RFZPGFLSSA-N Marvin 26.1 7 2026-09-22 +C8-Hydroxy-Antimycins SMILE C[C@@H]1OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC(=O)[C@H]([*])C1O C17H19N2O8R 0 Marvin 26.1 7 2026-09-22 +C85-cis-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C85H167O3R 0 Marvin 26.1 7 2026-09-22 +C86-cis-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H167O3R 0 Marvin 26.1 7 2026-09-22 +C86-trans-methoxy-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C([*])=O C86H169O3R 0 Marvin 26.1 7 2026-09-22 +C87-trans-keto-mycolate-pks13 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C([*])=O C86H167O3R 0 Marvin 26.1 7 2026-09-22 +C9-Reduced-Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H47N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +CA+2 SMILE [Ca++] Ca 2 Marvin 26.1 7 2026-09-22 +CA+2 InChI InChI=1S/Ca/q+2 Ca 2 Marvin 26.1 7 2026-09-22 +CA+2 InChIKey BHPQYMZQTOCNFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CAAL-proteins SMILE CC(C)C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C15H23N5O6R4S 0 Marvin 26.1 7 2026-09-22 +CAAX-proteins SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])[NH2+][*] C11H14N5O6R5S 0 Marvin 26.1 7 2026-09-22 +CADAVERINE SMILE [NH3+]CCCCC[NH3+] C5H16N2 2 Marvin 26.1 7 2026-09-22 +CADAVERINE InChI InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2/p+2 C5H16N2 2 Marvin 26.1 7 2026-09-22 +CADAVERINE InChIKey VHRGRCVQAFMJIZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CAFFEATE SMILE Oc1ccc(C=CC([O-])=O)cc1O C9H7O4 -1 Marvin 26.1 7 2026-09-22 +CAFFEATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-22 +CAFFEATE InChIKey QAIPRVGONGVQAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CAFFEOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)c([O-])c1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CAFFEOYL-COA InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b6-4+/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CAFFEOYL-COA InChIKey QHRGJMIMHCLHRG-ZSELIEHESA-H Marvin 26.1 7 2026-09-22 +CAFFEOYLQUINATE SMILE O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H17O9 -1 Marvin 26.1 7 2026-09-22 +CAFFEOYLQUINATE InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1 C16H17O9 -1 Marvin 26.1 7 2026-09-22 +CAFFEOYLQUINATE InChIKey CWVRJTMFETXNAD-JUHZACGLSA-M Marvin 26.1 7 2026-09-22 +CAFFEOYLSHIKIMATE SMILE O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-22 +CAFFEOYLSHIKIMATE InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+/t12-,13-,15-/m1/s1 C16H15O8 -1 Marvin 26.1 7 2026-09-22 +CAFFEOYLSHIKIMATE InChIKey QMPHZIPNNJOWQI-GDDAOPKQSA-M Marvin 26.1 7 2026-09-22 +CALCIDIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CALCIDIOL InChI InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11+,22-12+/t20-,23+,24-,25+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CALCIDIOL InChIKey JWUBBDSIWDLEOM-WIFPIRAHSA-N Marvin 26.1 7 2026-09-22 +CALCITRIOL SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +CALCITRIOL InChI InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +CALCITRIOL InChIKey GMRQFYUYWCNGIN-DRQJEBLXSA-N Marvin 26.1 7 2026-09-22 +CAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@H]2[C@H]1O C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +CAMP InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +CAMP InChIKey IVOMOUWHDPKRLL-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CANAVANINE SMILE NC(=[NH2+])NOCC[C@H]([NH3+])C([O-])=O C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +CANAVANINE InChI InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1 C5H13N4O3 1 Marvin 26.1 7 2026-09-22 +CANAVANINE InChIKey FSBIGDSBMBYOPN-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +CANAVANINOSUCCINATE SMILE [NH3+][C@@H](CCONC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C9H15N4O7 -1 Marvin 26.1 7 2026-09-22 +CANAVANINOSUCCINATE InChI InChI=1S/C9H16N4O7/c10-4(7(16)17)1-2-20-13-9(11)12-5(8(18)19)3-6(14)15/h4-5H,1-3,10H2,(H,14,15)(H,16,17)(H,18,19)(H3,11,12,13)/p-1/t4-,5?/m0/s1 C9H15N4O7 -1 Marvin 26.1 7 2026-09-22 +CANAVANINOSUCCINATE InChIKey SGYMGUGIGTWWLU-ROLXFIACSA-M Marvin 26.1 7 2026-09-22 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+CAPSANTHIN InChIKey VYIRVAXUEZSDNC-RDJLEWNRSA-N Marvin 26.1 7 2026-09-22 +CAPSORUBIN SMILE C\C(\C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-22 +CAPSORUBIN InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,39-,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +CAPSORUBIN InChIKey GVOIABOMXKDDGU-YUURSNASSA-N Marvin 26.1 7 2026-09-22 +CARBAMATE SMILE NC([O-])=O CH2NO2 -1 Marvin 26.1 7 2026-09-22 +CARBAMATE InChI InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1 CH2NO2 -1 Marvin 26.1 7 2026-09-22 +CARBAMATE InChIKey KXDHJXZQYSOELW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CARBAMOYL-P SMILE OP(O)(=O)OC([O-])=N CH3NO5P -1 Marvin 26.1 7 2026-09-22 +CARBAMOYL-P InChI 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InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H11N3O11P2 -4 Marvin 26.1 7 2026-09-22 +CDP InChIKey ZWIADYZPOWUWEW-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +CDP-1-Acyl-2-Arachidonoyl-Glycerols SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](COC([*])=O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O C33H48N3O15P2R -2 Marvin 26.1 7 2026-09-22 +CDP-2-3-4-Saturated-Diacylglycerols SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC(=O)CCC[*])OC(=O)CCC[*])[C@@H](O)[C@H]1O C20H29N3O15P2R2 -2 Marvin 26.1 7 2026-09-22 +CDP-36-DIDEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CDP-36-DIDEOXY-D-MANNOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CDP-36-DIDEOXY-D-MANNOSE InChIKey JHEDABDMLBOYRG-VZRUIPTFSA-K Marvin 26.1 7 2026-09-22 +CDP-ABEQUOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CDP-ABEQUOSE InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7-,8-,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CDP-ABEQUOSE InChIKey JHEDABDMLBOYRG-YGBYUOMUSA-K Marvin 26.1 7 2026-09-22 +CDP-ACYLGLYCEROL SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H](O)COC([*])=O)[C@@H](O)[C@H]1O C13H18N3O14P2R -2 Marvin 26.1 7 2026-09-22 +CDP-CHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CDP-CHOLINE InChI InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p-2/t9-,11-,12-,13-/m1/s1 C14H24N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CDP-CHOLINE InChIKey RZZPDXZPRHQOCG-OJAKKHQRSA-L Marvin 26.1 7 2026-09-22 +CDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CDP-D-GLUCOSE InChI InChI=1S/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H2,16,17,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CDP-D-GLUCOSE InChIKey CGPHZDRCVSLMCF-JZMIEXBBSA-K Marvin 26.1 7 2026-09-22 +CDP-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CDP-ETHANOLAMINE InChI InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CDP-ETHANOLAMINE InChIKey WVIMUEUQJFPNDK-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +CDP-N-METHYLETHANOLAMIN SMILE C[NH2+]CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O11P2 -2 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H21N3O8S/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26)/p-2/t9-,11-,14-/m1/s1 C16H19N3O8S -2 Marvin 26.1 7 2026-09-22 +CEPHALOSPORIN-C InChIKey HOKIDJSKDBPKTQ-GLXFQSAKSA-L Marvin 26.1 7 2026-09-22 +CETRAXATE SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC([O-])=O)cc1 C17H23NO4 0 Marvin 26.1 7 2026-09-22 +CETRAXATE InChI InChI=1S/C17H23NO4/c18-11-13-1-6-14(7-2-13)17(21)22-15-8-3-12(4-9-15)5-10-16(19)20/h3-4,8-9,13-14H,1-2,5-7,10-11,18H2,(H,19,20) C17H23NO4 0 Marvin 26.1 7 2026-09-22 +CETRAXATE InChIKey FHRSHSOEWXUORL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CETRAXATE-BENZYL-ESTER SMILE [NH3+]CC1CCC(CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1 C24H30NO4 1 Marvin 26.1 7 2026-09-22 +CETRAXATE-BENZYL-ESTER InChI InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1 C24H30NO4 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +CH33ADO InChIKey XGYIMTFOTBMPFP-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +CH4 SMILE C CH4 0 Marvin 26.1 7 2026-09-22 +CH4 InChI InChI=1S/CH4/h1H4 CH4 0 Marvin 26.1 7 2026-09-22 +CH4 InChIKey VNWKTOKETHGBQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CHALCONE-CMPD SMILE O=C(\C=C\c1ccccc1)c1ccccc1 C15H12O 0 Marvin 26.1 7 2026-09-22 +CHALCONE-CMPD InChI InChI=1S/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+ C15H12O 0 Marvin 26.1 7 2026-09-22 +CHALCONE-CMPD InChIKey DQFBYFPFKXHELB-VAWYXSNFSA-N Marvin 26.1 7 2026-09-22 +CHENODEOXYCHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CHENODEOXYCHOLATE InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CHENODEOXYCHOLATE InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-22 +CHITIN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21R2 0 Marvin 26.1 7 2026-09-22 +CHITOBIOSE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H26N2O11 -2 Marvin 26.1 7 2026-09-22 +CHITOBIOSE InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)14(8(4-20)27-15(9)26)29-16-10(18-6(2)22)12(24)11(23)7(3-19)28-16/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-22 +CHITOBIOSE InChIKey CDOJPCSDOXYJJF-CBTAGEKQSA-L Marvin 26.1 7 2026-09-22 +CHLORALAN-CPD SMILE [NH3+][C@@H](CCl)C([O-])=O C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +CHLORALAN-CPD InChI InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6ClNO2 0 Marvin 26.1 7 2026-09-22 +CHLORALAN-CPD InChIKey ASBJGPTTYPEMLP-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL SMILE OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL InChI InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/p-1/t8-,9-/m1/s1 C11H11Cl2N2O5 -1 Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL InChIKey WIIZWVCIJKGZOK-RKDXNWHRSA-M Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL-3-ACETATE SMILE CC(=O)OC[C@@H](N=C([O-])C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL-3-ACETATE InChI InChI=1S/C13H14Cl2N2O6/c1-7(18)23-6-10(16-13(20)12(14)15)11(19)8-2-4-9(5-3-8)17(21)22/h2-5,10-12,19H,6H2,1H3,(H,16,20)/p-1/t10-,11-/m1/s1 C13H13Cl2N2O6 -1 Marvin 26.1 7 2026-09-22 +CHLORAMPHENICOL-3-ACETATE InChIKey VVOIFRARHIZCJD-GHMZBOCLSA-M Marvin 26.1 7 2026-09-22 +CHLORATE SMILE [O-][Cl+]([O-])=O ClO3 -1 Marvin 26.1 7 2026-09-22 +CHLORATE InChI InChI=1S/ClO3/c2-1(3)4/q-1 ClO3 0 Marvin 26.1 7 2026-09-22 +CHLORATE InChIKey TYJXBNGPLHOYOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CHLORDECONE SMILE ClC12C(=O)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C4(Cl)C1(Cl)Cl C10Cl10O 0 Marvin 26.1 7 2026-09-22 +CHLORDECONE InChI InChI=1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20 C10Cl10O 0 Marvin 26.1 7 2026-09-22 +CHLORDECONE InChIKey LHHGDZSESBACKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CHLORDECONE-ALCOHOL SMILE OC1C2(Cl)C3(Cl)C4(Cl)C1(Cl)C1(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C41Cl C10H2Cl10O 0 Marvin 26.1 7 2026-09-22 +CHLORDECONE-ALCOHOL InChI InChI=1S/C10H2Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20/h1,21H C10H2Cl10O 0 Marvin 26.1 7 2026-09-22 +CHLORDECONE-ALCOHOL InChIKey MBEIHNKADVMCJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CHLORITE SMILE O=[Cl-]=O ClO2 -1 Marvin 26.1 7 2026-09-22 +CHLORITE InChI InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1 ClO2 -1 Marvin 26.1 7 2026-09-22 +CHLORITE InChIKey QBWCMBCROVPCKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CHLOROACETALDEHYDE SMILE ClCC=O C2H3ClO 0 Marvin 26.1 7 2026-09-22 +CHLOROACETALDEHYDE InChI InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2 C2H3ClO 0 Marvin 26.1 7 2026-09-22 +CHLOROACETALDEHYDE InChIKey QSKPIOLLBIHNAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CHLOROACETIC-ACID SMILE [O-]C(=O)CCl C2H2ClO2 -1 Marvin 26.1 7 2026-09-22 +CHLOROACETIC-ACID InChI InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2ClO2 -1 Marvin 26.1 7 2026-09-22 +CHLOROACETIC-ACID InChIKey FOCAUTSVDIKZOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CHLOROACETOL-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CCl 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C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H72MgN4O5 0 Marvin 26.1 7 2026-09-22 +CHLOROPHYLL-B SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CHOCOLA_A SMILE CCCCCCCCCCCCCCCC(=O)OC\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C36H60O2 0 Marvin 26.1 7 2026-09-22 +CHOCOLA_A InChI InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+ C36H60O2 0 Marvin 26.1 7 2026-09-22 +CHOCOLA_A InChIKey VYGQUTWHTHXGQB-FFHKNEKCSA-N Marvin 26.1 7 2026-09-22 +CHOLANATE2 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1CC3=O C24H37O5 -1 Marvin 26.1 7 2026-09-22 +CHOLANATE2 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-22 +CHOLANATE2 InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-M Marvin 26.1 7 2026-09-22 +CHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CHOLATE InChI 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +CIS-DELTA3-DECENOYL-ACP SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +CIS-DELTA3-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C/[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +CIS-DIHYDRODIOL-DERIV-PHEAC SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@]1(O)C=CC=C[C@@H]1O C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CIS-DIHYDRODIOL-DERIV-PHEAC InChI InChI=1S/C29H44N7O19P3S/c1-28(2,23(41)26(42)32-8-6-18(38)31-9-10-59-19(39)11-29(43)7-4-3-5-17(29)37)13-52-58(49,50)55-57(47,48)51-12-16-22(54-56(44,45)46)21(40)27(53-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,37,40-41,43H,6,8-13H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t16-,17+,21-,22-,23+,27-,29+/m1/s1 C29H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CIS-DIHYDRODIOL-DERIV-PHEAC InChIKey FGLOXTAZEAOLJK-LEHNLPACSA-I Marvin 26.1 7 2026-09-22 +CIS-N-METHYL-S-781314-TETRAHYDROPRO SMILE C[N@@+]12CCc3ccccc3[C@@H]1Cc1ccccc1C2 C18H20N 1 Marvin 26.1 7 2026-09-22 +CIS-N-METHYL-S-781314-TETRAHYDROPRO InChI InChI=1S/C18H20N/c1-19-11-10-14-6-4-5-9-17(14)18(19)12-15-7-2-3-8-16(15)13-19/h2-9,18H,10-13H2,1H3/q+1/t18-,19-/m0/s1 C18H20N 1 Marvin 26.1 7 2026-09-22 +CIS-N-METHYL-S-781314-TETRAHYDROPRO InChIKey YXEKXCPIKGSIDD-OALUTQOASA-N Marvin 26.1 7 2026-09-22 +CIS-P-COUMARATE SMILE Oc1ccc(\C=C/C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +CIS-P-COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3- C9H7O3 -1 Marvin 26.1 7 2026-09-22 +CIS-P-COUMARATE InChIKey NGSWKAQJJWESNS-UTCJRWHESA-M Marvin 26.1 7 2026-09-22 +CIT SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +CIT InChI InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-22 +CIT InChIKey KRKNYBCHXYNGOX-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CITRATE-LYASE SMILE CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H48N8O22P3R2S -1 Marvin 26.1 7 2026-09-22 +CL- SMILE [Cl-] Cl -1 Marvin 26.1 7 2026-09-22 +CL- InChI InChI=1S/ClH/h1H/p-1 Cl -1 Marvin 26.1 7 2026-09-22 +CL- InChIKey VEXZGXHMUGYJMC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CLAVAMINATE SMILE [NH3+]C\C=C1/O[C@H]2CC(=O)N2[C@@H]1C([O-])=O C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +CLAVAMINATE InChI InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1 C8H10N2O4 0 Marvin 26.1 7 2026-09-22 +CLAVAMINATE InChIKey GQHALSXZONOXGJ-WHJCQOFKSA-N Marvin 26.1 7 2026-09-22 +CMC-dextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27R2 -4 Marvin 26.1 7 2026-09-22 +CMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CMP InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CMP InChIKey IERHLVCPSMICTF-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +CMP-KDO SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +CMP-KDO InChI InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H23N3O15P -3 Marvin 26.1 7 2026-09-22 +CMP-KDO InChIKey YWWJKULNWGRYAS-XKKDATLGSA-K Marvin 26.1 7 2026-09-22 +CMP-N-ACETYL-NEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C20H27N4O16P -4 Marvin 26.1 7 2026-09-22 +CMP-N-ACETYL-NEURAMINATE InChI InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/p-4/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 C20H27N4O16P -4 Marvin 26.1 7 2026-09-22 +CMP-N-ACETYL-NEURAMINATE InChIKey TXCIAUNLDRJGJZ-BILDWYJOSA-J Marvin 26.1 7 2026-09-22 +CO+1 SMILE [Co+] Co 1 Marvin 26.1 7 2026-09-22 +CO+1 InChI InChI=1S/Co/q+1 Co 1 Marvin 26.1 7 2026-09-22 +CO+1 InChIKey BFVNPAKTAJENJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CO+2 SMILE [Co++] Co 2 Marvin 26.1 7 2026-09-22 +CO+2 InChI InChI=1S/Co/q+2 Co 2 Marvin 26.1 7 2026-09-22 +CO+2 InChIKey XLJKHNWPARRRJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CO+3 SMILE [Co+3] Co 3 Marvin 26.1 7 2026-09-22 +CO+3 InChI InChI=1S/Co/q+3 Co 3 Marvin 26.1 7 2026-09-22 +CO+3 InChIKey JAWGVVJVYSANRY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CO-A SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCS C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +CO-A InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/p-5/t11-,14-,15-,16+,20-/m1/s1 C21H31N7O16P3S -5 Marvin 26.1 7 2026-09-22 +CO-A InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-I Marvin 26.1 7 2026-09-22 +CO-dehydrogenase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +CO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-22 +CO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-22 +CO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +COB-I-ALAMIN SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +COB-I-ALAMIN InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +COB-I-ALAMIN InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 +COBALT-FACTOR-III SMILE [Co++].Cc1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-FACTOR-III InChI InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-FACTOR-III InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-22 +COBALT-SIROHYDROCHLORIN SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-SIROHYDROCHLORIN InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +COBINAMIDE SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 +COBINAMIDE InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 +COBINAMIDE InChIKey BKQPJHODCLLECL-JFYQDRLCSA-K Marvin 26.1 7 2026-09-22 +CODEINE SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-22 +CODEINE InChI InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +CODEINE InChIKey OROGSEYTTFOCAN-DNJOTXNNSA-O Marvin 26.1 7 2026-09-22 +CODEINONE SMILE COc1ccc2C[C@@H]3[C@@H]4C=CC(=O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H20NO3 1 Marvin 26.1 7 2026-09-22 +CODEINONE InChI InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3/p+1/t11-,12+,17-,18-/m0/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +CODEINONE InChIKey XYYVYLMBEZUESM-CMKMFDCUSA-O Marvin 26.1 7 2026-09-22 +COFORMYCIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +COFORMYCIN InChI InChI=1S/C11H16N4O5/c16-2-6-8(18)9(19)11(20-6)15-4-14-7-5(17)1-12-3-13-10(7)15/h3-6,8-9,11,16-19H,1-2H2,(H,12,13)/p+1/t5-,6-,8-,9-,11-/m1/s1 C11H17N4O5 1 Marvin 26.1 7 2026-09-22 +COFORMYCIN InChIKey YOOVTUPUBVHMPG-LODYRLCVSA-O Marvin 26.1 7 2026-09-22 +COLUMBAMINE SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1O C20H20NO4 1 Marvin 26.1 7 2026-09-22 +COLUMBAMINE InChI InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1 C20H20NO4 1 Marvin 26.1 7 2026-09-22 +COLUMBAMINE InChIKey YYFOFDHQVIODOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CONIFERYL-ALCOHOL SMILE COc1cc(\C=C\CO)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-22 +CONIFERYL-ALCOHOL InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ C10H12O3 0 Marvin 26.1 7 2026-09-22 +CONIFERYL-ALCOHOL InChIKey JMFRWRFFLBVWSI-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +CONIFERYL-ALDEHYDE SMILE COc1cc(\C=C\C=O)ccc1O C10H10O3 0 Marvin 26.1 7 2026-09-22 +CONIFERYL-ALDEHYDE InChI InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+ C10H10O3 0 Marvin 26.1 7 2026-09-22 +CONIFERYL-ALDEHYDE InChIKey DKZBBWMURDFHNE-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_I SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_I InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_I InChIKey WIUGGJKHYQIGNH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_III SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_III InChI InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4 C36H40N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRINOGEN_III InChIKey NIUVHXTXUXOFEB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_I SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5C)c(CCC([O-])=O)c4C)c(CCC([O-])=O)c3C C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_I InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_I InChIKey VORBHEGMEBOMMB-JRHDEHKPSA-J Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_III SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_III InChI InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C36H34N4O8 -4 Marvin 26.1 7 2026-09-22 +COPROPORPHYRIN_III InChIKey JWFCYWSMNRLXLX-UJJXFSCMSA-J Marvin 26.1 7 2026-09-22 +CORTICOSTERONE SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H30O4 0 Marvin 26.1 7 2026-09-22 +CORTICOSTERONE InChI InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 C21H30O4 0 Marvin 26.1 7 2026-09-22 +CORTICOSTERONE InChIKey OMFXVFTZEKFJBZ-HJTSIMOOSA-N Marvin 26.1 7 2026-09-22 +CORTISOL SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H30O5 0 Marvin 26.1 7 2026-09-22 +CORTISOL InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 C21H30O5 0 Marvin 26.1 7 2026-09-22 +CORTISOL InChIKey JYGXADMDTFJGBT-VWUMJDOOSA-N Marvin 26.1 7 2026-09-22 +CORTISONE SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H28O5 0 Marvin 26.1 7 2026-09-22 +CORTISONE InChI InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 C21H28O5 0 Marvin 26.1 7 2026-09-22 +CORTISONE InChIKey MFYSYFVPBJMHGN-ZPOLXVRWSA-N Marvin 26.1 7 2026-09-22 +CORTOL SMILE CC12CC(O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H36O5 0 Marvin 26.1 7 2026-09-22 +CORTOL InChI InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,17?,18?,19?,20?,21+/m1/s1 C21H36O5 0 Marvin 26.1 7 2026-09-22 +CORTOL InChIKey FFPUNPBUZDTHJI-SVKJGYKXSA-N Marvin 26.1 7 2026-09-22 +CORTOLONE SMILE CC12CC(=O)C3C(CCC4C[C@H](O)CCC34C)C1CC[C@]2(O)C(O)CO C21H34O5 0 Marvin 26.1 7 2026-09-22 +CORTOLONE InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19?,20?,21+/m1/s1 C21H34O5 0 Marvin 26.1 7 2026-09-22 +CORTOLONE InChIKey JXCOSKURGJMQSG-BIGUCYEBSA-N Marvin 26.1 7 2026-09-22 +CORYDALINE SMILE COc1cc2CCN3Cc4c(ccc(OC)c4OC)[C@H](C)[C@@H]3c2cc1OC C22H27NO4 0 Marvin 26.1 7 2026-09-22 +CORYDALINE InChI InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 C22H27NO4 0 Marvin 26.1 7 2026-09-22 +CORYDALINE InChIKey VRSRXLJTYQVOHC-YEJXKQKISA-N Marvin 26.1 7 2026-09-22 +COUMARALDEHYDE SMILE Oc1ccc(\C=C\C=O)cc1 C9H8O2 0 Marvin 26.1 7 2026-09-22 +COUMARALDEHYDE InChI InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+ C9H8O2 0 Marvin 26.1 7 2026-09-22 +COUMARALDEHYDE InChIKey CJXMVKYNVIGQBS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +COUMARATE SMILE Oc1ccc(\C=C\C([O-])=O)cc1 C9H7O3 -1 Marvin 26.1 7 2026-09-22 +COUMARATE InChI InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/p-1/b6-3+ C9H7O3 -1 Marvin 26.1 7 2026-09-22 +COUMARATE InChIKey NGSWKAQJJWESNS-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-22 +COUMARIN SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-22 +COUMARIN InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-22 +COUMARIN InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +COUMARYL-ALCOHOL SMILE OC\C=C\c1ccc(O)cc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +COUMARYL-ALCOHOL InChI InChI=1S/C9H10O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-6,10-11H,7H2/b2-1+ C9H10O2 0 Marvin 26.1 7 2026-09-22 +COUMARYL-ALCOHOL InChIKey PTNLHDGQWUGONS-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +CPD-0 SMILE CC1=CC(=O)c2c(O)cc([O-])cc2O1 C10H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-0 InChI InChI=1S/C10H8O4/c1-5-2-7(12)10-8(13)3-6(11)4-9(10)14-5/h2-4,11,13H,1H3/p-1 C10H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-0 InChIKey NCUJRUDLFCGVOE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-1 SMILE CO[C@H]1C=C2[C@H]3C[NH+](Cc4cc5OCOc5cc34)[C@H]2C[C@@H]1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-1 InChI InChI=1S/C17H19NO4/c1-20-15-4-11-12-7-18(13(11)5-14(15)19)6-9-2-16-17(3-10(9)12)22-8-21-16/h2-4,12-15,19H,5-8H2,1H3/p+1/t12-,13-,14-,15-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-1 InChIKey MKYLOMHWHWEFCT-AJNGGQMLSA-O Marvin 26.1 7 2026-09-22 +CPD-10 SMILE CC1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C36H48N7O19P -4 Marvin 26.1 7 2026-09-22 +CPD-10 InChI InChI=1S/C36H52N7O19P/c1-15-26-16(2)42(14-43(26)27-31(38-15)40-36(37)41-33(27)54)18-5-3-17(4-6-18)11-20(44)28(50)21(45)12-59-35-30(52)29(51)23(61-35)13-60-63(57,58)62-22(8-10-25(48)49)32(53)39-19(34(55)56)7-9-24(46)47/h3-6,15-16,19-23,26,28-30,35,44-45,50-52H,7-14H2,1-2H3,(H9,37,38,39,40,41,46,47,48,49,53,54,55,56,57,58)/p-4/t15-,16?,19-,20-,21+,22-,23+,26+,28-,29+,30+,35-/m0/s1 C36H48N7O19P -4 Marvin 26.1 7 2026-09-22 +CPD-10 InChIKey CDZYMIMBOQKLDJ-YDYIGBEGSA-J Marvin 26.1 7 2026-09-22 +CPD-1001 SMILE CC(C)c1ccc(C)cc1 C10H14 0 Marvin 26.1 7 2026-09-22 +CPD-1001 InChI InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 C10H14 0 Marvin 26.1 7 2026-09-22 +CPD-1001 InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10011 SMILE [NH3+][C@@H](CCP([O-])=O)C([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-10011 InChI InChI=1S/C4H10NO4P/c5-3(4(6)7)1-2-10(8)9/h3,10H,1-2,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-10011 InChIKey IDBRULKICVRMNG-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-10012 SMILE [NH3+]CCC[NH2+]CCC[C@H]([NH3+])C([O-])=O C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +CPD-10012 InChI InChI=1S/C8H19N3O2/c9-4-2-6-11-5-1-3-7(10)8(12)13/h7,11H,1-6,9-10H2,(H,12,13)/p+2/t7-/m0/s1 C8H21N3O2 2 Marvin 26.1 7 2026-09-22 +CPD-10012 InChIKey PUDIBYZCMYMCQI-ZETCQYMHSA-P Marvin 26.1 7 2026-09-22 +CPD-10013 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C11H19N3O6P -3 Marvin 26.1 7 2026-09-22 +CPD-10013 InChI InChI=1S/C11H22N3O6P/c1-6(9(15)14-7(2)11(17)18)13-10(16)8(12)4-5-21(3,19)20/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)(H,19,20)/p-3/t6-,7-,8-/m0/s1 C11H19N3O6P -3 Marvin 26.1 7 2026-09-22 +CPD-10013 InChIKey GINJFDRNADDBIN-FXQIFTODSA-K Marvin 26.1 7 2026-09-22 +CPD-10014 SMILE COC1CC(C)C2(O)OC1C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C(C)C(OC(=O)C1CCCCN1C(=O)C2=O)C(\C)=C\C1CCC(O)C(O)C1)OC C43H67NO12 0 Marvin 26.1 7 2026-09-22 +CPD-10014 InChI InChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-36(53-7)39-37(54-8)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(48)22-29/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+ C43H67NO12 0 Marvin 26.1 7 2026-09-22 +CPD-10014 InChIKey VHOPGJHKSPGXIZ-AMASXYNMSA-N Marvin 26.1 7 2026-09-22 +CPD-10016 SMILE COC1CC(CCC1O)\C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC2C)OC)C(CC(C)C\C(C)=C\C(CC=C)C(=O)CC(O)C1C)OC C44H69NO12 0 Marvin 26.1 7 2026-09-22 +CPD-10016 InChI 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InChI=1S/C39H48N10O24P2/c1-15(34(58)45-20(38(62)63)4-6-25(52)44-19(37(60)61)5-7-26(53)54)72-74(65,66)69-11-23(51)28(55)22(50)10-48-21-9-17(3-2-16(21)8-18-32(48)46-39(64)47-35(18)59)73-75(67,68)70-12-24-29(56)30(57)36(71-24)49-14-43-27-31(40)41-13-42-33(27)49/h2-3,8-9,13-15,19-20,22-24,28-30,36,50-51,55-57H,4-7,10-12H2,1H3,(H,44,52)(H,45,58)(H,53,54)(H,60,61)(H,62,63)(H,65,66)(H,67,68)(H2,40,41,42)(H,47,59,64)/p-7/t15-,19-,20-,22-,23+,24+,28-,29+,30+,36+/m0/s1 C39H41N10O24P2 -7 Marvin 26.1 7 2026-09-22 +CPD-10017 InChIKey WYXLWMBDMKFRML-CSDPJWOXSA-G Marvin 26.1 7 2026-09-22 +CPD-10019 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=N1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10019 InChI InChI=1S/C10H10N2O2/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,12,13,14)/p-1/t8-/m0/s1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10019 InChIKey DBOMTIHROGSFTI-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-1002 SMILE CC(C)c1ccc(CO)cc1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-1002 InChI 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InChI=1S/C12H9N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-6,13H,(H2,14,15,16,17)/p-2/b10-5- C12H7N3O2 -2 Marvin 26.1 7 2026-09-22 +CPD-10022 InChIKey WJZHVBZSCOLDKV-YHYXMXQVSA-L Marvin 26.1 7 2026-09-22 +CPD-10023 SMILE CSCC[C@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-10023 InChI InChI=1S/C6H10N2O2S/c1-11-3-2-4-5(9)8-6(10)7-4/h4H,2-3H2,1H3,(H2,7,8,9,10)/p-1/t4-/m1/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-10023 InChIKey SBKRXUMXMKBCLD-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-10024 SMILE CC(S)C[C@@H]1[NH+]=C([O-])N=C1[O-] C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-10024 InChI InChI=1S/C6H10N2O2S/c1-3(11)2-4-5(9)8-6(10)7-4/h3-4,11H,2H2,1H3,(H2,7,8,9,10)/p-1/t3?,4-/m0/s1 C6H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-10024 InChIKey AZVYKZVXFUFETE-BKLSDQPFSA-M Marvin 26.1 7 2026-09-22 +CPD-10026 SMILE C[C@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10026 InChI 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Marvin 26.1 7 2026-09-22 +CPD-10030 SMILE C[C@@H]1CC[C@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10030 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10030 InChIKey KRCZYMFUWVJCLI-BBBLOLIVSA-N Marvin 26.1 7 2026-09-22 +CPD-10031 SMILE C[C@H]1CC[C@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10031 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10031 InChIKey KRCZYMFUWVJCLI-IVZWLZJFSA-N Marvin 26.1 7 2026-09-22 +CPD-10032 SMILE C[C@@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10032 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10032 InChIKey KRCZYMFUWVJCLI-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-10033 SMILE C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10033 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10033 InChIKey KRCZYMFUWVJCLI-UTLUCORTSA-N Marvin 26.1 7 2026-09-22 +CPD-10034 SMILE C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10034 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10034 InChIKey KRCZYMFUWVJCLI-LPEHRKFASA-N Marvin 26.1 7 2026-09-22 +CPD-10037 SMILE CC(=C)[C@H]1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-10037 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-10037 InChIKey ULDHMXUKGWMISQ-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-10039 SMILE C[C@@H]1CC[C@H](CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10039 InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10039 InChIKey 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26.1 7 2026-09-22 +CPD-10091 InChIKey LADKVYSQIGJMFP-CKHJIVCFSA-L Marvin 26.1 7 2026-09-22 +CPD-10092 SMILE [O-][N+](=O)c1ccc(cc1)C(=O)CBr C8H6BrNO3 0 Marvin 26.1 7 2026-09-22 +CPD-10092 InChI InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2 C8H6BrNO3 0 Marvin 26.1 7 2026-09-22 +CPD-10092 InChIKey MBUPVGIGAMCMBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10093 SMILE CCCCCC(=O)OCC C8H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-10093 InChI InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-10093 InChIKey SHZIWNPUGXLXDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10094 SMILE CC12CCCCC1O2 C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-10094 InChI InChI=1S/C7H12O/c1-7-5-3-2-4-6(7)8-7/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-10094 InChIKey FIEKVYPYFQSFTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10095 SMILE C1CCC2OC2C1 C6H10O 0 Marvin 26.1 7 2026-09-22 +CPD-10095 InChI InChI=1S/C6H10O/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 C6H10O 0 Marvin 26.1 7 2026-09-22 +CPD-10095 InChIKey ZWAJLVLEBYIOTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10096 SMILE C1C2OC2c2ccccc12 C9H8O 0 Marvin 26.1 7 2026-09-22 +CPD-10096 InChI InChI=1S/C9H8O/c1-2-4-7-6(3-1)5-8-9(7)10-8/h1-4,8-9H,5H2 C9H8O 0 Marvin 26.1 7 2026-09-22 +CPD-10096 InChIKey UKGCFMYYDATGNN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10097 SMILE CCCC(CCC)C(O)=N C8H17NO 0 Marvin 26.1 7 2026-09-22 +CPD-10097 InChI InChI=1S/C8H17NO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H2,9,10) C8H17NO 0 Marvin 26.1 7 2026-09-22 +CPD-10097 InChIKey OMOMUFTZPTXCHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10098 SMILE CCCCCC[NH3+] C6H16N 1 Marvin 26.1 7 2026-09-22 +CPD-10098 InChI InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-22 +CPD-10098 InChIKey BMVXCPBXGZKUPN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-10099 SMILE CCCCCC(O)=N C6H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-10099 InChI InChI=1S/C6H13NO/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H2,7,8) C6H13NO 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H14N6O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,5-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-22 +CPD-10101 InChIKey ILDPUOKUEKVHIL-QYYRPYCUSA-P Marvin 26.1 7 2026-09-22 +CPD-10102 SMILE CC(C)[C@H]1CC[C@H](C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10102 InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-10102 InChIKey NFLGAXVYCFJBMK-DTWKUNHWSA-N Marvin 26.1 7 2026-09-22 +CPD-10107 SMILE CC(C)[C@@H]1CC[C@@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-10107 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m1/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-10107 InChIKey GGAXPLCKKANQED-BDAKNGLRSA-N Marvin 26.1 7 2026-09-22 +CPD-10108 SMILE CC(C)[C@H]1CC[C@H](C)CC(=O)O1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-10108 InChI InChI=1S/C10H18O2/c1-7(2)9-5-4-8(3)6-10(11)12-9/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-10108 InChIKey GGAXPLCKKANQED-DTWKUNHWSA-N Marvin 26.1 7 2026-09-22 +CPD-10110 SMILE CC(O)(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)C=C C20H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-10110 InChI InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 C20H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-10110 InChIKey XVULBTBTFGYVRC-HHUCQEJWSA-N Marvin 26.1 7 2026-09-22 +CPD-10113 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10113 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18+,19-,20-/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10113 InChIKey LKJRXYMJDDAXEN-LENLPTBCSA-K Marvin 26.1 7 2026-09-22 +CPD-10114 SMILE C[C@@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(=C)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-10114 InChI InChI=1S/C20H32/c1-7-15(2)11-13-19(5)17(4)12-14-20(6)16(3)9-8-10-18(19)20/h7,9,17-18H,1-2,8,10-14H2,3-6H3/t17-,18+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-10114 InChIKey DTIVNEHSCKVQIB-IYWMVGAKSA-N Marvin 26.1 7 2026-09-22 +CPD-10115 SMILE C[C@@H]1C(O)C(=O)[C@@]2(C)C(CCC=C2C)[C@]1(C)C[C@@H](O)[C@@]1(CO1)C(=O)C=O C20H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-10115 InChI InChI=1S/C20H28O6/c1-11-6-5-7-13-18(3,12(2)16(24)17(25)19(11,13)4)8-14(22)20(10-26-20)15(23)9-21/h6,9,12-14,16,22,24H,5,7-8,10H2,1-4H3/t12-,13?,14-,16?,18-,19-,20+/m1/s1 C20H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-10115 InChIKey ISTOHHFNKVUOKP-HYPWIQCWSA-N Marvin 26.1 7 2026-09-22 +CPD-10116 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10116 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t16-,18+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10116 InChIKey BPSHPRCHMGHBGC-AHKHSGQUSA-K Marvin 26.1 7 2026-09-22 +CPD-10117 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-10117 InChI InChI=1S/C20H34O/c1-15(11-14-21)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18,21H,6-8,10,12-14H2,1-5H3/b15-11+/t16-,18+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-10117 InChIKey VHFDWNJLUATPID-AHKHSGQUSA-N Marvin 26.1 7 2026-09-22 +CPD-10118 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)C[C@H]1O C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD-10118 InChI InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,10+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD-10118 InChIKey NLIHPCYXRYQPSD-BAJZRUMYSA-K Marvin 26.1 7 2026-09-22 +CPD-10120 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1[NH3+] C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-22 +CPD-10120 InChI InChI=1S/C10H17N6O12P3/c11-5-7(17)4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/p-2/t4-,5-,7-,10-/m1/s1 C10H15N6O12P3 -2 Marvin 26.1 7 2026-09-22 +CPD-10120 InChIKey BPRNAIIYYOQQKN-QYYRPYCUSA-L Marvin 26.1 7 2026-09-22 +CPD-10121 SMILE CC1=CN([C@H]2C[C@H]([NH3+])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-22 +CPD-10121 InChI InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,19,20)(H,21,22)(H,12,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H14N3O13P3 -4 Marvin 26.1 7 2026-09-22 +CPD-10121 InChIKey FGYGYHFEBIMMKO-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +CPD-10127 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H]([NH3+])[C@H]1O C12H20N6O6P -1 Marvin 26.1 7 2026-09-22 +CPD-10127 InChI InChI=1S/C12H21N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9-10,12,19H,3,13H2,1-2H3,(H,14,15)(H2,20,21,22)/p-1/t6-,7-,9-,10?,12-/m1/s1 C12H20N6O6P -1 Marvin 26.1 7 2026-09-22 +CPD-10127 InChIKey INXXRNBDPBDNHK-QWZOQRNMSA-M Marvin 26.1 7 2026-09-22 +CPD-10128 SMILE CN(C)C1N=CNc2c1ncn2[C@@H]1O[C@H](CO)[C@@H]([NH3+])[C@H]1O C12H21N6O3 1 Marvin 26.1 7 2026-09-22 +CPD-10128 InChI InChI=1S/C12H20N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9-10,12,19-20H,3,13H2,1-2H3,(H,14,15)/p+1/t6-,7-,9-,10?,12-/m1/s1 C12H21N6O3 1 Marvin 26.1 7 2026-09-22 +CPD-10128 InChIKey DSSTVWUKGOEEFW-QWZOQRNMSA-O Marvin 26.1 7 2026-09-22 +CPD-10129 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)C[C@H]1O C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-10129 InChI InChI=1S/C10H13N5O3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(17)1-5(2-16)18-10/h3-6,10,16-17H,1-2H2,(H2,11,12,13)/p+1/t5-,6+,10+/m0/s1 C10H14N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-10129 InChIKey OFEZSBMBBKLLBJ-BAJZRUMYSA-O Marvin 26.1 7 2026-09-22 +CPD-10130 SMILE COC1C(C)OC(OC\C(OC)=C2\OC(Oc3ccc(\C=C(/C)\C(\[O-])=N\C4C(CO)OC(C4O)n4cnc5c(ncnc45)N(C)C)cc3)C(O)C2O)C(O)C1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-22 +CPD-10130 InChI InChI=1S/C37H50N6O14/c1-17(34(49)41-23-21(13-44)56-35(25(23)45)43-16-40-24-32(42(3)4)38-15-39-33(24)43)12-19-8-10-20(11-9-19)55-37-27(47)26(46)30(57-37)22(50-5)14-53-36-28(48)31(52-7)29(51-6)18(2)54-36/h8-12,15-16,18,21,23,25-29,31,35-37,44-48H,13-14H2,1-7H3,(H,41,49)/p-1/b17-12+,30-22- C37H49N6O14 -1 Marvin 26.1 7 2026-09-22 +CPD-10130 InChIKey HELPZWNRUYNCJQ-QWJSOBSRSA-M Marvin 26.1 7 2026-09-22 +CPD-10131 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=N[C@H]2[C@@H](O)[C@@H](O[C@@H]2C([O-])=O)n2cnc3c(N)[nH+]cnc23)cc1 C20H23N7O6 0 Marvin 26.1 7 2026-09-22 +CPD-10131 InChI InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1 C20H23N7O6 0 Marvin 26.1 7 2026-09-22 +CPD-10131 InChIKey TXYMIIPGRTXESZ-JDZCFQESSA-N Marvin 26.1 7 2026-09-22 +CPD-10135 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](CO)COC1=O C13H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-10135 InChI InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10-,12-/m1/s1 C13H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-10135 InChIKey REAWNMHCBIUKLZ-ZYHUDNBSSA-N Marvin 26.1 7 2026-09-22 +CPD-10137 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-10137 InChI InChI=1S/C16H28N4O15P2/c1-18-9-12(24)10(22)6(4-21)33-15(9)34-37(29,30)35-36(27,28)31-5-7-11(23)13(25)14(32-7)20-3-2-8(17)19-16(20)26/h2-3,6-7,9-15,18,21-25H,4-5H2,1H3,(H,27,28)(H,29,30)(H2,17,19,26)/p-2/t6-,7+,9-,10-,11+,12-,13+,14+,15+/m0/s1 C16H26N4O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-10137 InChIKey CIGMWJSHHWGAQO-PWQKZPJYSA-L Marvin 26.1 7 2026-09-22 +CPD-10139 SMILE CC(=C)[C@@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10139 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10139 InChIKey CCEFMUBVSUDRLG-BBBLOLIVSA-N Marvin 26.1 7 2026-09-22 +CPD-10140 SMILE CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10140 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10140 InChIKey CCEFMUBVSUDRLG-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-10141 SMILE CC(=C)[C@H]1CC[C@]2(C)O[C@@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10141 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10141 InChIKey CCEFMUBVSUDRLG-AEJSXWLSSA-N Marvin 26.1 7 2026-09-22 +CPD-10142 SMILE CC(=C)[C@H]1CC[C@@]2(C)O[C@H]2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10142 InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-10142 InChIKey CCEFMUBVSUDRLG-LPEHRKFASA-N Marvin 26.1 7 2026-09-22 +CPD-10143 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-22 +CPD-10143 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-22 +CPD-10143 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +CPD-10145 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-22 +CPD-10145 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-22 +CPD-10145 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10146 SMILE NC(=[NH2+])SSC(N)=[NH2+] C2H8N4S2 2 Marvin 26.1 7 2026-09-22 +CPD-10146 InChI InChI=1S/C2H6N4S2/c3-1(4)7-8-2(5)6/h(H3,3,4)(H3,5,6)/p+2 C2H8N4S2 2 Marvin 26.1 7 2026-09-22 +CPD-10146 InChIKey GJLUFTKZCBBYMV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-10147 SMILE N[C@H]1C(O)[C@@H]([NH3+])[C@H](O)C(O)[C@@H]1O C6H15N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-10147 InChI InChI=1S/C6H14N2O4/c7-1-3(9)2(8)5(11)6(12)4(1)10/h1-6,9-12H,7-8H2/p+1/t1-,2+,3?,4+,5-,6? C6H15N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-10147 InChIKey ANLMVXSIPASBFL-XGNJAFTASA-O Marvin 26.1 7 2026-09-22 +CPD-10148 SMILE NC(=[NH2+])N[C@H]1[C@H](O)C(O)[C@H](O)[C@@H](NC(N)=[NH2+])C1O C8H20N6O4 2 Marvin 26.1 7 2026-09-22 +CPD-10148 InChI InChI=1S/C8H18N6O4/c9-7(10)13-1-3(15)2(14-8(11)12)5(17)6(18)4(1)16/h1-6,15-18H,(H4,9,10,13)(H4,11,12,14)/p+2/t1-,2+,3?,4+,5-,6? C8H20N6O4 2 Marvin 26.1 7 2026-09-22 +CPD-10148 InChIKey MSXMXWJPFIDEMT-XGNJAFTASA-P Marvin 26.1 7 2026-09-22 +CPD-10149 SMILE NC(=[NH2+])NC1[C@@H](O)C(O)C(O)C(O)[C@H]1O C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +CPD-10149 InChI InChI=1S/C7H15N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-6,11-15H,(H4,8,9,10)/p+1/t1?,2-,3+,4?,5?,6? C7H16N3O5 1 Marvin 26.1 7 2026-09-22 +CPD-10149 InChIKey LXQDZCCPYLOHOJ-OAVICHNKSA-O Marvin 26.1 7 2026-09-22 +CPD-10150 SMILE NC(=[NH2+])NO CH6N3O 1 Marvin 26.1 7 2026-09-22 +CPD-10150 InChI InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)/p+1 CH6N3O 1 Marvin 26.1 7 2026-09-22 +CPD-10150 InChIKey WFBHRSAKANVBKH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-10151 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-10151 InChI InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+2/t2-,3+,4+,5-,6- C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-10151 InChIKey DTFAJAKTSMLKAT-JDCCYXBGSA-P Marvin 26.1 7 2026-09-22 +CPD-10152 SMILE [NH3+]C1CC(O)C(O)C([NH3+])C1O C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-10152 InChI InChI=1S/C6H14N2O3/c7-2-1-3(9)6(11)4(8)5(2)10/h2-6,9-11H,1,7-8H2/p+2 C6H16N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-10152 InChIKey FEKVBGUMJMUMFQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-10157 SMILE [Fe++].[NH3+][C@@H](CC[NH2+][C@@H](CCN1CCC1C([O-])=O)C([O-])=O)C([O-])=O C12H20FeN3O6 1 Marvin 26.1 7 2026-09-22 +CPD-10157 InChI InChI=1S/C12H21N3O6.Fe/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21;/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21);/q;+2/p-1/t7-,8-,9?;/m0./s1 C12H20FeN3O6 1 Marvin 26.1 7 2026-09-22 +CPD-10157 InChIKey JIBPFVLGFJYRFE-IWKQBAGXSA-M Marvin 26.1 7 2026-09-22 +CPD-10158 SMILE C[C@H]1CCC[C@@]2(C)CCCC[C@]12O C12H22O 0 Marvin 26.1 7 2026-09-22 +CPD-10158 InChI InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1 C12H22O 0 Marvin 26.1 7 2026-09-22 +CPD-10158 InChIKey JLPUXFOGCDVKGO-TUAOUCFPSA-N Marvin 26.1 7 2026-09-22 +CPD-10159 SMILE C[C@H]1CC\C=C(C)\CC[C@H](\C=C\1)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10159 InChI InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,11,13-14,16H,5,7-8,10H2,1-4H3/b11-9+,12-6+/t13-,14+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10159 InChIKey ZVZPKUXZGROCDB-IFRRKGDKSA-N Marvin 26.1 7 2026-09-22 +CPD-10160 SMILE C[C@H]1CCC[C@@]2(C)CCC=CC12 C12H20 0 Marvin 26.1 7 2026-09-22 +CPD-10160 InChI InChI=1S/C12H20/c1-10-6-5-9-12(2)8-4-3-7-11(10)12/h3,7,10-11H,4-6,8-9H2,1-2H3/t10-,11?,12+/m0/s1 C12H20 0 Marvin 26.1 7 2026-09-22 +CPD-10160 InChIKey HDVGBFCTHLFNEE-ASKATJPDSA-N Marvin 26.1 7 2026-09-22 +CPD-10162 SMILE CCCCCC(=O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C20H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10162 InChI InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3/p-1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10162 InChIKey XIJDBHLQUYAZJI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10163 SMILE CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-10163 InChI InChI=1S/C20H20O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,12,21-24,27H,2-5H2,1H3/t12-/m0/s1 C20H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-10163 InChIKey WGPOPPKSQRZUTP-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-10164 SMILE C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-10164 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12-/m0/s1 C20H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-10164 InChIKey GGNDESPZSKTNHV-UFBFGSQYSA-N Marvin 26.1 7 2026-09-22 +CPD-10165 SMILE C[C@@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-10165 InChI InChI=1S/C20H20O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-8,12,21-25,28H,2-4H2,1H3/t8-,12+/m1/s1 C20H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-10165 InChIKey GGNDESPZSKTNHV-PELKAZGASA-N Marvin 26.1 7 2026-09-22 +CPD-10166 SMILE CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O C20H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-10166 InChI InChI=1S/C20H18O8/c1-8(21)3-2-4-12(23)17-14(25)7-11-16(20(17)28)19(27)15-10(18(11)26)5-9(22)6-13(15)24/h5-7,12,22-25,28H,2-4H2,1H3/t12-/m0/s1 C20H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-10166 InChIKey JJDSVOQKAOJVOK-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-10167 SMILE C[C@]12CCC[C@H](O1)c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 C20H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-10167 InChI InChI=1S/C20H16O7/c1-20-4-2-3-12(26-20)16-13(27-20)7-10-15(19(16)25)18(24)14-9(17(10)23)5-8(21)6-11(14)22/h5-7,12,21-22,25H,2-4H2,1H3/t12-,20-/m0/s1 C20H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-10167 InChIKey RYFFZJHGQCKWMV-YUNKPMOVSA-N Marvin 26.1 7 2026-09-22 +CPD-10168 SMILE CC(=O)CCC1C(O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-10168 InChI InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3 C20H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-10168 InChIKey JGXCLZAVTLWCBF-UHFFFAOYSA-N Marvin 26.1 7 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OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10220 InChI InChI=1S/C15H22N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-9,11-14,18,20-21,23-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H19N2O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10220 InChIKey VRDZHCNPFRUVRQ-SZNRHJFNSA-K Marvin 26.1 7 2026-09-22 +CPD-10223 SMILE [NH3+][C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-10223 InChI InChI=1S/C15H25N3O16P2/c16-8-9(21)5(3-19)32-14(11(8)23)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-10223 InChIKey KGGAKOCPPBMRSA-SAINOKEESA-L Marvin 26.1 7 2026-09-22 +CPD-10224 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-10224 InChI InChI=1S/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-10224 InChIKey BQCCAEOLPYCBAE-CBPJZXOFSA-O Marvin 26.1 7 2026-09-22 +CPD-10225 SMILE [NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-10225 InChI InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3+,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-10225 InChIKey FNLHPZUNSZDBLN-CBPJZXOFSA-M Marvin 26.1 7 2026-09-22 +CPD-10226 SMILE [NH3+][C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@]1(O)CO C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-10226 InChI InChI=1S/C6H14NO8P/c7-5-4(9)3(1-14-16(11,12)13)15-6(5,10)2-8/h3-5,8-10H,1-2,7H2,(H2,11,12,13)/p-1/t3-,4-,5+,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-10226 InChIKey KYORZMSTOXVELJ-ARQDHWQXSA-M Marvin 26.1 7 2026-09-22 +CPD-10227 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=[NH2+] C4H9NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-10227 InChI InChI=1S/C4H10NO6P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-7H,2H2,(H2,8,9,10)/p-1/t3-,4+/m0/s1 C4H9NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-10227 InChIKey PXPUXFCEGUOIKX-IUYQGCFVSA-M Marvin 26.1 7 2026-09-22 +CPD-10228 SMILE [NH3+][C@H](CC(=O)C([O-])=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-10228 InChI InChI=1S/C7H14NO9P/c8-3(1-4(9)7(12)13)6(11)5(10)2-17-18(14,15)16/h3,5-6,10-11H,1-2,8H2,(H,12,13)(H2,14,15,16)/p-2/t3-,5-,6+/m1/s1 C7H12NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-10228 InChIKey ZGCVXINXGQLNFK-PUFIMZNGSA-L Marvin 26.1 7 2026-09-22 +CPD-10229 SMILE [NH3+][C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-10229 InChI InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1 C7H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-10229 InChIKey WEKGHNWYEFXAQP-SYTVJDICSA-N Marvin 26.1 7 2026-09-22 +CPD-1023 SMILE CC(=O)N(O)CCC[NH3+] C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-1023 InChI InChI=1S/C5H12N2O2/c1-5(8)7(9)4-2-3-6/h9H,2-4,6H2,1H3/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-1023 InChIKey GESGFMPICZBILN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-10230 SMILE [NH3+][C@@H]1CC(=CC(=O)[C@H]1O)C([O-])=O C7H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-10230 InChI InChI=1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1 C7H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-10230 InChIKey NTKDYXWKDJOXSZ-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +CPD-10231 SMILE Nc1cc(O)cc(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10231 InChI InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10231 InChIKey QPEJHSFTZVMSJH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10236 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-10236 InChI InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H46NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-10236 InChIKey HJYYPODYNSCCOU-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +CPD-10237 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-10237 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-10237 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M Marvin 26.1 7 2026-09-22 +CPD-10238 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=[NH+]\c2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H42NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-10238 InChI InChI=1S/C34H43NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36-42H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H42NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-10238 InChIKey SZBBSPYCRZEOIN-KATQMFCOSA-M Marvin 26.1 7 2026-09-22 +CPD-10239 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H40NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-10239 InChI InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/p-1/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1 C34H40NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-10239 InChIKey VCKBLTRSSYIXLX-KATQMFCOSA-M Marvin 26.1 7 2026-09-22 +CPD-10240 SMILE C[C@@H]1[C@@H](O)[C@@H]2\C=C(C)\C(=O)c3c([O-])c(C)c(O)c4C(=O)C(=CC(=O)c34)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1OC2O C35H41NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-10240 InChI InChI=1S/C35H43NO11/c1-13-9-8-10-14(2)34(45)36-21-12-22(37)23-24(30(42)17(5)31(43)25(23)32(21)44)27(39)15(3)11-20-29(41)19(7)33(47-35(20)46)18(6)28(40)16(4)26(13)38/h8-13,16,18-20,26,28-29,33,35,38,40-43,46H,1-7H3,(H,36,45)/p-2/b9-8+,14-10-,15-11+/t13-,16+,18+,19+,20-,26-,28+,29+,33-,35?/m0/s1 C35H41NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-10240 InChIKey NCODPHFFVLKXKM-UIYPQIFSSA-L Marvin 26.1 7 2026-09-22 +CPD-10241 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-10241 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,21?,27-,28-,30+,31+,33?/m0/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-10241 InChIKey MHOUUNHTVCQAIF-HRFOQIDISA-M Marvin 26.1 7 2026-09-22 +CPD-10242 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-10242 InChI InChI=1S/C35H45NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-20,27-28,30-31,38-39,41-44H,1-8H3,(H,36,46)/p-2/b10-9+,15-11-,17-12+/t14-,16-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-10242 InChIKey VFGOUSMZKMNRLA-CVQHHNHTSA-L Marvin 26.1 7 2026-09-22 +CPD-10243 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-10243 InChI InChI=1S/C35H45NO11/c1-14-9-8-10-15(2)35(47)36-22-12-23(38)24-25(32(44)20(7)33(45)26(24)34(22)46)28(40)16(3)11-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-45H,13H2,1-7H3,(H,36,47)/p-2/b9-8+,15-10-,16-11+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-10243 InChIKey PHKOJKSYBBXXED-OCENJLCRSA-L Marvin 26.1 7 2026-09-22 +CPD-10244 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10244 InChI InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C22H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10244 InChIKey MBMBGCFOFBJSGT-KUBAVDMBSA-M Marvin 26.1 7 2026-09-22 +CPD-10245 SMILE CC\C=C\C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10245 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3+,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10245 InChIKey DTOSIQBPPRVQHS-NSAMXNATSA-M Marvin 26.1 7 2026-09-22 +CPD-10246 SMILE [O-]C(=O)CS([O-])(=O)=O C2H2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-10246 InChI InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)/p-2 C2H2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-10246 InChIKey AGGIJOLULBJGTQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10247 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-10247 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-10247 InChIKey QFBWOLBPVQLZEH-GASJEMHNSA-M Marvin 26.1 7 2026-09-22 +CPD-10254 SMILE CCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10254 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10254 InChIKey CQXSJFXWARGOBE-PCRJDALTSA-I Marvin 26.1 7 2026-09-22 +CPD-10255 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CC=C C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10255 InChI InChI=1S/C37H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h4,6-7,9-10,24-26,30-32,36,47-48H,1,5,8,11-23H2,2-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10255 InChIKey JDKLSTJMXDRYAJ-PCRJDALTSA-I Marvin 26.1 7 2026-09-22 +CPD-10256 SMILE Oc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C21H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-10256 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-10256 InChIKey OOXBEOHCOCMKAC-UTOQUPLUSA-N Marvin 26.1 7 2026-09-22 +CPD-10257 SMILE COc1cc(O)cc(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-10257 InChI InChI=1S/C22H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-21(23)19-22(18-20)24-2/h3,5-6,8-9,17-19,23H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-10257 InChIKey GKGSHNPKQBMHTD-AFJQJTPPSA-N Marvin 26.1 7 2026-09-22 +CPD-10258 SMILE COc1cc(O)c(O)c(CCCCCCC\C=C/C\C=C/CC=C)c1 C22H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-10258 InChI InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(25-2)18-21(23)22(19)24/h3,5-6,8-9,17-18,23-24H,1,4,7,10-16H2,2H3/b6-5-,9-8- C22H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-10258 InChIKey WYDMSRWLWYJAPH-AFJQJTPPSA-N Marvin 26.1 7 2026-09-22 +CPD-10259 SMILE COC1=CC(=O)C([O-])=C(CCCCCCC\C=C/C\C=C/CC=C)C1=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10259 InChI InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/p-1/b6-5-,9-8- C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10259 InChIKey FGWRUVXUQWGLOX-AFJQJTPPSA-M Marvin 26.1 7 2026-09-22 +CPD-10260 SMILE CCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10260 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10260 InChIKey LGOGWHDPDVAUNY-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +CPD-10261 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10261 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,32-,33-,34+,38-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10261 InChIKey WZMAIEGYXCOYSH-MKPUJKMASA-I Marvin 26.1 7 2026-09-22 +CPD-10262 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10262 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10262 InChIKey NBCCUIHOHUKBMK-ZDDAFBBHSA-I Marvin 26.1 7 2026-09-22 +CPD-10263 SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)CCC2=C1CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10263 InChI InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10263 InChIKey DGAGPZOBTQYNRE-VMSIWEJCSA-N Marvin 26.1 7 2026-09-22 +CPD-10267 SMILE CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10267 InChI InChI=1S/C31H54N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,41-42H,4-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10267 InChIKey CNKJPHSEFDPYDB-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-10269 SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10269 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10269 InChIKey QBYOCCWNZAOZTL-MDMKAECGSA-I Marvin 26.1 7 2026-09-22 +CPD-10270 SMILE CCCCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10270 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11+/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10270 InChIKey XDUHQPOXLUAVEE-MBEFLBOUSA-I Marvin 26.1 7 2026-09-22 +CPD-10271 SMILE CC[C@H](C)[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10271 InChI InChI=1S/C6H13NO3/c1-3-4(2)5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10271 InChIKey YEGAKLYOVHUQIJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +CPD-10272 SMILE CC[C@H](C)[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10272 InChI InChI=1S/C6H13NO4/c1-3-4(2)5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t4-,5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10272 InChIKey SCCQCCCXSLYFHJ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +CPD-10273 SMILE CC[C@H](C)\C=N\O C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-10273 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4+/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-10273 InChIKey SEWWFHKIKWFJNV-WHEKYOLUSA-N Marvin 26.1 7 2026-09-22 +CPD-10274 SMILE CC[C@H](C)\C=N/O C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-10274 InChI InChI=1S/C5H11NO/c1-3-5(2)4-6-7/h4-5,7H,3H2,1-2H3/b6-4-/t5-/m0/s1 C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-10274 InChIKey SEWWFHKIKWFJNV-YIWIKUPCSA-N Marvin 26.1 7 2026-09-22 +CPD-10275 SMILE CC[C@H](C)C#N C5H9N 0 Marvin 26.1 7 2026-09-22 +CPD-10275 InChI InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3/t5-/m0/s1 C5H9N 0 Marvin 26.1 7 2026-09-22 +CPD-10275 InChIKey RCEJCSULJQNRQQ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-10277 SMILE CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-10277 InChI InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11-/m1/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-10277 InChIKey WEWBWVMTOYUPHH-QHAQEBJBSA-N Marvin 26.1 7 2026-09-22 +CPD-10278 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10278 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10278 InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +CPD-10279 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10279 InChI InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10279 InChIKey NDDZLVOCGALPLR-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +CPD-10280 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10280 InChI InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H77N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10280 InChIKey MOYMQYZWIUKGGY-JBKAVQFISA-I Marvin 26.1 7 2026-09-22 +CPD-10282 SMILE CCCCCCCCCCC\C=C\C=C\C=C\C=C\C=C\C([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10282 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h12-21H,2-11H2,1H3,(H,23,24)/p-1/b13-12+,15-14+,17-16+,19-18+,21-20+ C22H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10282 InChIKey YEKFYCQGYMVFKR-MBFZXKRTSA-M Marvin 26.1 7 2026-09-22 +CPD-10283 SMILE CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10283 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-30,32,36-38,42,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10283 InChIKey RKCOGGUHKPTOQJ-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +CPD-10284 SMILE CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10284 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10284 InChIKey IQNFBGHLIVBNOU-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +CPD-10285 SMILE C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10285 InChI InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10285 InChIKey VNBRFEUEYRHQBM-OPEBEUCHSA-N Marvin 26.1 7 2026-09-22 +CPD-10290 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](CCC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N=C1[O-])C(C)C)C(C)C C60H86N12O10 -6 Marvin 26.1 7 2026-09-22 +CPD-10290 InChI InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/p-6/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1 C60H86N12O10 -6 Marvin 26.1 7 2026-09-22 +CPD-10290 InChIKey IUAYMJGZBVDSGL-XNNAEKOYSA-H Marvin 26.1 7 2026-09-22 +CPD-10291 SMILE O[C@@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +CPD-10291 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +CPD-10291 InChIKey CXQWRCVTCMQVQX-GJZGRUSLSA-N Marvin 26.1 7 2026-09-22 +CPD-10296 SMILE CCc1c(C)c2cc3[nH]c(cc4nc([C@@H](CCC([O-])=O)[C@@H]4C)c4CC(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C=C C33H33N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10296 InChI InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/p-1/b23-12-,24-13-,25-12-,26-14-,27-13-,28-14-,32-22-/t17-,21-/m0/s1 C33H33N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10296 InChIKey IEGUQQKIFBYXLG-CDIXLCFRSA-M Marvin 26.1 7 2026-09-22 +CPD-10299 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-10299 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-10299 InChIKey DLRVVLDZNNYCBX-JZSVMVJISA-N Marvin 26.1 7 2026-09-22 +CPD-103 SMILE O=COCc1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-103 InChI InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-103 InChIKey UYWQUFXKFGHYNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10301 SMILE NC(=[NH2+])NCCCC(N=C([O-])CC([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10301 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10301 InChIKey QCGCETFHYOEVAI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10303 SMILE C[C@@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-10303 InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-10303 InChIKey AYFVYJQAPQTCCC-PWNYCUMCSA-N Marvin 26.1 7 2026-09-22 +CPD-10307 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-10307 InChI InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-10307 InChIKey KCSCTOANDBOIGV-ZFAZNOKVSA-N Marvin 26.1 7 2026-09-22 +CPD-10308 SMILE CC(C)=CCC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10308 InChI InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3/t23-,24+,25+,27-,28+,29+,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-10308 InChIKey XJJAVFWIAXATMT-KNUFMLCHSA-N Marvin 26.1 7 2026-09-22 +CPD-10309 SMILE OC1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-10309 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16?,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-10309 InChIKey OJSLFVXSYWEYPC-KPCFHAMBSA-K Marvin 26.1 7 2026-09-22 +CPD-10313 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +CPD-10313 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11-,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +CPD-10313 InChIKey GZLIMKLKXDFTJR-LTMKHLKMSA-H Marvin 26.1 7 2026-09-22 +CPD-10314 SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +CPD-10314 InChI InChI=1S/C19H28N4O18P2/c1-6(24)20-10-11(21-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)23-4-3-9(26)22-19(23)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H,20,24)(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-6/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 +CPD-10314 InChIKey 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Marvin 26.1 7 2026-09-22 +CPD-10321 InChI InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/p-2 C30H49N5O7 -2 Marvin 26.1 7 2026-09-22 +CPD-10321 InChIKey GNBHVMBELHWUIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10322 SMILE C1CCC(CC1)N=C=NC1CCCCC1 C13H22N2 0 Marvin 26.1 7 2026-09-22 +CPD-10322 InChI InChI=1S/C13H22N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h12-13H,1-10H2 C13H22N2 0 Marvin 26.1 7 2026-09-22 +CPD-10322 InChIKey QOSSAOTZNIDXMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10323 SMILE CC[C@H]1[C@@H](O)[C@H](C)C\C(C)=C\C=C\[C@H](OC)[C@H](OC(=O)\C(OC)=C\C(\C)=C\[C@@H](C)[C@H]1O)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@@H](O)[C@H](OC([O-])=N)[C@@H](C)O2)[C@H](C)[C@H](O1)\C=C\C C46H74NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-10323 InChI 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InChI=1S/C26H28O14/c27-7-16-20(32)22(34)23(35)25(39-16)18-15(40-26-24(36)19(31)12(30)8-37-26)6-14-17(21(18)33)11(29)5-13(38-14)9-1-3-10(28)4-2-9/h1-6,12,16,19-20,22-28,30-36H,7-8H2/p-1/t12-,16-,19+,20-,22+,23-,24-,25+,26+/m1/s1 C26H27O14 -1 Marvin 26.1 7 2026-09-22 +CPD-10349 InChIKey YWTMOKNFGZQLRN-XKDPPCGASA-M Marvin 26.1 7 2026-09-22 +CPD-10353 SMILE C[C@@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-10353 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-10353 InChIKey ROWKJAVDOGWPAT-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +CPD-10354 SMILE CC(=O)C(C)(C)O C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-10354 InChI InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3 C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-10354 InChIKey BNDRWEVUODOUDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10356 SMILE COc1cc(\C=C\COC(=O)CCCC\C=C\C(C)C)ccc1O C20H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-10356 InChI InChI=1S/C20H28O4/c1-16(2)9-6-4-5-7-11-20(22)24-14-8-10-17-12-13-18(21)19(15-17)23-3/h6,8-10,12-13,15-16,21H,4-5,7,11,14H2,1-3H3/b9-6+,10-8+ C20H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-10356 InChIKey ZEWSMOFWZCBFSU-OAMUUVBCSA-N Marvin 26.1 7 2026-09-22 +CPD-10358 SMILE O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-10358 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-10358 InChIKey XMOCLSLCDHWDHP-SWLSCSKDSA-N Marvin 26.1 7 2026-09-22 +CPD-10359 SMILE O[C@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2R9 0 Marvin 26.1 7 2026-09-22 +CPD-10363 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +CPD-10364 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C23H36O20R2 0 Marvin 26.1 7 2026-09-22 +CPD-10366 SMILE COC(Cc1ccccc1)C(C)\C=C(/C)\C=C\C1N=C([O-])C(CCCNC(N)=[NH2+])N=C([O-])C(C)C(\N=C(\O)/C(=C\C)/N(C)C(=O)CCC(N=C([O-])C1C)C([O-])=O)C([O-])=O C41H56N8O10 -4 Marvin 26.1 7 2026-09-22 +CPD-10366 InChI InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/p-4/b17-16+,23-21+,31-8+ C41H56N8O10 -4 Marvin 26.1 7 2026-09-22 +CPD-10366 InChIKey IXBQSRWSVIBXNC-ANPQUZCZSA-J Marvin 26.1 7 2026-09-22 +CPD-10368 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)O)N2C(O)CCC(N=C([O-])[C@H](CCc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC([O-])=N)N=C[O-])[C@@H](C)OC1=O)C2=O C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10368 InChI InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/p-6/t22-,23+,24+,29+,30-,31?,32-,35?,36-,37-,38-/m0/s1 C45H55ClN8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10368 InChIKey HVJQTJPQRUVUKC-KWUULNTLSA-H Marvin 26.1 7 2026-09-22 +CPD-10369 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CCc3ccc(O)cc3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C[O-])C(C)OC1=O)C2=O C46H58N8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10369 InChI InChI=1S/C46H64N8O14/c1-7-24(2)37-46(66)68-26(4)38(52-40(60)31(48-23-55)18-20-35(47)58)43(63)49-32(17-12-27-8-13-29(57)14-9-27)41(61)50-33-19-21-36(59)54(44(33)64)39(25(3)56)45(65)53(5)34(42(62)51-37)22-28-10-15-30(67-6)16-11-28/h8-11,13-16,23-26,31-34,36-39,56-57,59H,7,12,17-22H2,1-6H3,(H2,47,58)(H,48,55)(H,49,63)(H,50,61)(H,51,62)(H,52,60)/p-6 C46H58N8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10369 InChIKey OWICVIMBSMKDHR-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +CPD-10370 SMILE CCCC([O-])=N[C@@H](C(C)C)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C52H70N10O14 -8 Marvin 26.1 7 2026-09-22 +CPD-10370 InChI InChI=1S/C52H78N10O14/c1-9-11-42(66)60-45(29(6)7)49(72)59-37-26-76-52(75)38-12-10-17-61(38)50(73)36(21-31-13-15-32(63)16-14-31)58-47(70)35(22-41(53)65)56-44(68)24-54-46(69)34(19-28(4)5)55-43(67)23-40(64)33(18-27(2)3)57-48(71)39-20-30(8)25-62(39)51(37)74/h13-16,27-30,33-39,45,63H,9-12,17-26H2,1-8H3,(H2,53,65)(H,54,69)(H,55,67)(H,56,68)(H,57,71)(H,58,70)(H,59,72)(H,60,66)/p-8/t30-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1 C52H70N10O14 -8 Marvin 26.1 7 2026-09-22 +CPD-10370 InChIKey UEVIIAJOLZZKQH-PFARYBADSA-F Marvin 26.1 7 2026-09-22 +CPD-10371 SMILE CCCC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)N=C([O-])[C@H](CC([O-])=N)N=C([O-])CN=C([O-])[C@H](CC(C)C)N=C([O-])CC(=O)[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C1=O C53H72N10O14 -8 Marvin 26.1 7 2026-09-22 +CPD-10371 InChI InChI=1S/C53H80N10O14/c1-9-12-43(67)61-46(31(8)10-2)50(73)60-38-27-77-53(76)39-13-11-18-62(39)51(74)37(22-32-14-16-33(64)17-15-32)59-48(71)36(23-42(54)66)57-45(69)25-55-47(70)35(20-29(5)6)56-44(68)24-41(65)34(19-28(3)4)58-49(72)40-21-30(7)26-63(40)52(38)75/h14-17,28-31,34-40,46,64H,9-13,18-27H2,1-8H3,(H2,54,66)(H,55,70)(H,56,68)(H,57,69)(H,58,72)(H,59,71)(H,60,73)(H,61,67)/p-8/t30-,31-,34-,35-,36-,37-,38-,39-,40-,46-/m0/s1 C53H72N10O14 -8 Marvin 26.1 7 2026-09-22 +CPD-10371 InChIKey VJNXGGVCMFEVSM-ZABMOCCYSA-F Marvin 26.1 7 2026-09-22 +CPD-10372 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](CC(C)C)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C37H50N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10372 InChI InChI=1S/C37H56N8O9/c1-6-22(5)32-36(53)43-28(19-46)37(54)45-18-21(4)14-29(45)35(52)41-24(13-20(2)3)16-39-27(15-23-7-9-25(47)10-8-23)33(50)40-17-31(49)42-26(34(51)44-32)11-12-30(38)48/h7-10,16,20-22,24,26-29,32,46-47H,6,11-15,17-19H2,1-5H3,(H2,38,48)(H,40,50)(H,41,52)(H,42,49)(H,43,53)(H,44,51)/p-6/b39-16-/t21-,22-,24-,26+,27-,28-,29-,32-/m0/s1 C37H50N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10372 InChIKey TZHROWIOAVYSMP-YOTVQMMASA-H Marvin 26.1 7 2026-09-22 +CPD-10373 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccccc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C40H48N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10373 InChI InChI=1S/C40H54N8O9/c1-4-24(3)35-39(56)46-31(22-49)40(57)48-21-23(2)16-32(48)38(55)44-27(17-25-8-6-5-7-9-25)19-42-30(18-26-10-12-28(50)13-11-26)36(53)43-20-34(52)45-29(37(54)47-35)14-15-33(41)51/h5-13,19,23-24,27,29-32,35,49-50H,4,14-18,20-22H2,1-3H3,(H2,41,51)(H,43,53)(H,44,55)(H,45,52)(H,46,56)(H,47,54)/p-6/b42-19-/t23-,24-,27-,29+,30-,31-,32-,35-/m0/s1 C40H48N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10373 InChIKey OYHPNVXZUBWKJE-NDJHOONXSA-H Marvin 26.1 7 2026-09-22 +CPD-10374 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])CN=C([O-])[C@H](Cc2ccc(O)cc2)\N=C/[C@H](Cc2ccc(C)cc2)N=C([O-])[C@@H]2C[C@H](C)CN2C(=O)[C@H](CO)N=C1[O-] C41H50N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10374 InChI InChI=1S/C41H56N8O9/c1-5-25(4)36-40(57)47-32(22-50)41(58)49-21-24(3)16-33(49)39(56)45-28(17-26-8-6-23(2)7-9-26)19-43-31(18-27-10-12-29(51)13-11-27)37(54)44-20-35(53)46-30(38(55)48-36)14-15-34(42)52/h6-13,19,24-25,28,30-33,36,50-51H,5,14-18,20-22H2,1-4H3,(H2,42,52)(H,44,54)(H,45,56)(H,46,53)(H,47,57)(H,48,55)/p-6/b43-19-/t24-,25-,28-,30+,31-,32-,33-,36-/m0/s1 C41H50N8O9 -6 Marvin 26.1 7 2026-09-22 +CPD-10374 InChIKey IFBHVTFUCLENGH-VHTRSIFJSA-H Marvin 26.1 7 2026-09-22 +CPD-10375 SMILE CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-10375 InChI InChI=1S/C20H23Cl3N2O2S/c1-14(20(21,22)23)11-16(27-3)13-18(26)25(2)17(19-24-9-10-28-19)12-15-7-5-4-6-8-15/h4-10,13-14,17H,11-12H2,1-3H3/b16-13+/t14-,17-/m0/s1 C20H23Cl3N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-10375 InChIKey UGNRFJOMRFTXSQ-ITRHSTPOSA-N Marvin 26.1 7 2026-09-22 +CPD-10376 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-22 +CPD-10376 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12+/t19-,20+,21+,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-22 +CPD-10376 InChIKey LUEYTMPPCOCKBX-KTJODWGBSA-N Marvin 26.1 7 2026-09-22 +CPD-10377 SMILE CO[C@H](CC\C(C)=C\C=C/CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)CC=C C23H35NOS 0 Marvin 26.1 7 2026-09-22 +CPD-10377 InChI InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7-,13-10-,18-12+/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-22 +CPD-10377 InChIKey LUEYTMPPCOCKBX-ROLIPQDHSA-N Marvin 26.1 7 2026-09-22 +CPD-10378 SMILE CC[C@@H](C)[C@@H](N=C([O-])[C@H](O)Cc1ccc(O)cc1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C([O-])=NCCCCNC(N)=[NH2+])OS([O-])(=O)=O C29H44N6O9S -2 Marvin 26.1 7 2026-09-22 +CPD-10378 InChI InChI=1S/C29H46N6O9S/c1-3-17(2)25(34-27(39)24(37)14-18-6-9-20(36)10-7-18)28(40)35-22-16-21(44-45(41,42)43)11-8-19(22)15-23(35)26(38)32-12-4-5-13-33-29(30)31/h6-7,9-10,17,19,21-25,36-37H,3-5,8,11-16H2,1-2H3,(H,32,38)(H,34,39)(H4,30,31,33)(H,41,42,43)/p-2/t17-,19+,21-,22+,23+,24-,25-/m1/s1 C29H44N6O9S -2 Marvin 26.1 7 2026-09-22 +CPD-10378 InChIKey WZVRXEOKWMIDDV-HTKJFTDNSA-L Marvin 26.1 7 2026-09-22 +CPD-10379 SMILE CN1C2=CC(=[NH2+])C=CC2=Nc2c1cccc2C([O-])=O C14H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-10379 InChI InChI=1S/C14H11N3O2/c1-17-11-4-2-3-9(14(18)19)13(11)16-10-6-5-8(15)7-12(10)17/h2-7,15H,1H3,(H,18,19) C14H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-10379 InChIKey BYCCNAAWRIKPAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10380 SMILE CCCCCCC[C@H]([NH3+])[C@H](O)C(=O)N(C)[C@@H](CCS(C)=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C34H48N4O9S -2 Marvin 26.1 7 2026-09-22 +CPD-10380 InChI InChI=1S/C34H50N4O9S/c1-4-5-6-7-8-9-26(35)30(41)33(44)38(2)29(18-19-48(3)47)32(43)36-27(20-22-10-14-24(39)15-11-22)31(42)37-28(34(45)46)21-23-12-16-25(40)17-13-23/h10-17,26-30,39-41H,4-9,18-21,35H2,1-3H3,(H,36,43)(H,37,42)(H,45,46)/p-2/t26-,27-,28-,29-,30-,48?/m0/s1 C34H48N4O9S -2 Marvin 26.1 7 2026-09-22 +CPD-10380 InChIKey LCOSSHYAIKTVFM-VKRCEVIMSA-L Marvin 26.1 7 2026-09-22 +CPD-10381 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(N=C([O-])C(O)Cc3ccc(O)cc3)C(C)O)C(C)OC1=O)C2=O C56H72N9O17 -7 Marvin 26.1 7 2026-09-22 +CPD-10381 InChI InChI=1S/C56H79N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-13,15-17,19-20,28-31,33,35,37-41,43-47,66-70,72H,7,14,18,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7 C56H72N9O17 -7 Marvin 26.1 7 2026-09-22 +CPD-10381 InChIKey TUPDMLYCDOSVAR-UHFFFAOYSA-G Marvin 26.1 7 2026-09-22 +CPD-10382 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@@H](N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O C56H68N9O17 -7 Marvin 26.1 7 2026-09-22 +CPD-10382 InChI InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/p-7/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1 C56H68N9O17 -7 Marvin 26.1 7 2026-09-22 +CPD-10382 InChIKey BIEZHRIRLVWXFT-FDAUJORUSA-G Marvin 26.1 7 2026-09-22 +CPD-10383 SMILE CCC(C)C1N=C([O-])C(Cc2ccccc2)N(C)C(=O)C(C(C)O)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C52H66N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10383 InChI InChI=1S/C52H72N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-12,14-16,18-19,27-29,31,33,35-39,41-44,61-64,66H,6,13,17,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6 C52H66N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10383 InChIKey NPFMRWVLZMWWHA-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +CPD-10384 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C52H62N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10384 InChI InChI=1S/C52H68N8O15/c1-6-27(2)42-52(74)75-29(4)43(58-45(67)35(20-22-40(53)65)54-48(70)39(64)26-32-14-18-34(63)19-15-32)49(71)56-37(24-31-12-16-33(62)17-13-31)46(68)55-36-21-23-41(66)60(50(36)72)44(28(3)61)51(73)59(5)38(47(69)57-42)25-30-10-8-7-9-11-30/h7-19,27-29,35-39,41-44,61-64,66H,6,20-26H2,1-5H3,(H2,53,65)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,58,67)/p-6/t27-,28+,29+,35-,36-,37-,38-,39+,41+,42-,43-,44-/m0/s1 C52H62N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10384 InChIKey UXBXSFBQJFREKB-ARBIPWNZSA-H Marvin 26.1 7 2026-09-22 +CPD-10385 SMILE CCC(C)C1N=C([O-])C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(O)CCC(N=C([O-])C(CC3CCC(O)C=C3)N=C([O-])C(N=C([O-])C(CCC([O-])=N)N=C([O-])C(O)Cc3ccc(O)cc3)C(C)OC1=O)C2=O C54H70N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10385 InChI InChI=1S/C54H76N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8,10-14,16-19,28-31,34,37-42,44-46,63-66,68H,7,9,15,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6 C54H70N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10385 InChIKey OZABBUPKYTXOSK-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 +CPD-10386 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C51H68N8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10386 InChI InChI=1S/C51H74N8O14/c1-9-28(6)42-51(72)73-29(7)43(57-44(65)34(18-20-40(52)63)53-47(68)39(62)25-31-12-16-33(61)17-13-31)48(69)55-36(22-26(2)3)45(66)54-35-19-21-41(64)59(49(35)70)38(23-27(4)5)50(71)58(8)37(46(67)56-42)24-30-10-14-32(60)15-11-30/h10-17,26-29,34-39,41-43,60-62,64H,9,18-25H2,1-8H3,(H2,52,63)(H,53,68)(H,54,66)(H,55,69)(H,56,67)(H,57,65)/p-6/t28-,29+,34-,35-,36-,37-,38-,39+,41+,42-,43-/m0/s1 C51H68N8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10386 InChIKey ZRKGXBXTXWRIOY-UZWCTBGLSA-H Marvin 26.1 7 2026-09-22 +CPD-10387 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N2[C@H](O)CC[C@H](N=C([O-])[C@H](Cc3ccc(O)cc3)N=C([O-])[C@@H](N=C([O-])[C@H](CCC([O-])=N)N=C([O-])[C@H](O)Cc3ccc(O)cc3)[C@@H](C)OC1=O)C2=O C54H66N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10387 InChI InChI=1S/C54H72N8O15/c1-7-29(4)45-54(76)77-30(5)46(60-47(69)37(20-22-43(55)67)56-50(72)42(66)27-33-12-18-36(65)19-13-33)51(73)58-39(25-31-8-14-34(63)15-9-31)48(70)57-38-21-23-44(68)62(52(38)74)41(24-28(2)3)53(75)61(6)40(49(71)59-45)26-32-10-16-35(64)17-11-32/h8-19,28-30,37-42,44-46,63-66,68H,7,20-27H2,1-6H3,(H2,55,67)(H,56,72)(H,57,70)(H,58,73)(H,59,71)(H,60,69)/p-6/t29-,30+,37-,38-,39-,40-,41-,42+,44+,45-,46-/m0/s1 C54H66N8O15 -6 Marvin 26.1 7 2026-09-22 +CPD-10387 InChIKey GZJSMNOPCVUYFU-VWEGKJGISA-H Marvin 26.1 7 2026-09-22 +CPD-10388 SMILE CC[C@@H]1N(C)C(=O)CC[C@@H](N=C([O-])[C@@H](C)[C@H](CCC(C)C[C@H](C)[C@H](Cc2ccccc2)OC)N=C([O-])[C@@H](N=C([O-])[C@@H](C)[C@@H](N=C1[O-])C([O-])=O)C(C)C)C([O-])=O C40H57N5O10 -6 Marvin 26.1 7 2026-09-22 +CPD-10388 InChI InChI=1S/C40H63N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h11-15,22-26,28-31,33-34H,10,16-21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/p-6/t23?,24-,25-,26-,28-,29+,30-,31-,33-,34+/m0/s1 C40H57N5O10 -6 Marvin 26.1 7 2026-09-22 +CPD-10388 InChIKey MESJISIEDVKBAM-AUGMYIQTSA-H Marvin 26.1 7 2026-09-22 +CPD-10389 SMILE CC(C)[C@@H]1[NH+]=C([O-])C2CSC(=N2)[C@H](Cc2ccccc2)N=C([O-])C2CSC(=N2)[C@H](C)N=C([O-])[C@H]2N=C1O[C@@H]2C C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10389 InChI InChI=1S/C27H34N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,13-15,17-21H,10-12H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-2/t14-,15+,17-,18?,19?,20-,21-/m0/s1 C27H32N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10389 InChIKey WNSIWZVQPOAVNY-XKYJWWAMSA-L Marvin 26.1 7 2026-09-22 +CPD-10390 SMILE CC(C)C1N=C([O-])c2csc(n2)C(Cc2ccccc2)N=C([O-])C2CSC(=N2)C(C)N=C([O-])C2N=C1OC2C C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-22 +CPD-10390 InChI InChI=1S/C27H32N6O4S2/c1-13(2)20-25-33-21(15(4)37-25)24(36)28-14(3)26-30-18(11-38-26)22(34)29-17(10-16-8-6-5-7-9-16)27-31-19(12-39-27)23(35)32-20/h5-9,12-15,17-18,20-21H,10-11H2,1-4H3,(H,28,36)(H,29,34)(H,32,35)/p-3 C27H29N6O4S2 -3 Marvin 26.1 7 2026-09-22 +CPD-10390 InChIKey BRLJUCBNCZSZRH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-10391 SMILE CC(C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](N=C(O)c2csc(n2)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10391 InChI InChI=1S/C25H34N6O4S2/c1-10(2)16-23-31-19(13(7)35-23)22(34)30-18(12(5)6)25-27-15(9-37-25)21(33)29-17(11(3)4)24-26-14(8-36-24)20(32)28-16/h8-13,16-19H,1-7H3,(H,28,32)(H,29,33)(H,30,34)/p-2/t13-,16+,17+,18+,19+/m1/s1 C25H32N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10391 InChIKey USFFWHGVKNECEY-RUZYHRDJSA-L Marvin 26.1 7 2026-09-22 +CPD-10393 SMILE CC(C)[C@H]1N=C(O)c2nc(oc2C)[C@@H](C)N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])c2csc1n2 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10393 InChI InChI=1S/C21H24N6O4S2/c1-8(2)14-21-25-13(7-33-21)17(29)23-10(4)20-24-12(6-32-20)16(28)22-9(3)19-27-15(11(5)31-19)18(30)26-14/h6-10,14H,1-5H3,(H,22,28)(H,23,29)(H,26,30)/p-2/t9-,10-,14-/m1/s1 C21H22N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10393 InChIKey MDIRDFOZMJDCMK-GPCCPHFNSA-L Marvin 26.1 7 2026-09-22 +CPD-10394 SMILE CC[C@H]1CC(=O)O[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C([O-])=N[C@@H](C)c2nc(cs2)C(O)=N1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-22 +CPD-10394 InChI InChI=1S/C30H41N5O6S/c1-8-21-15-24(36)41-19(5)29(39)35(7)25(17(2)3)30(40)34(6)23(14-20-12-10-9-11-13-20)27(38)31-18(4)28-33-22(16-42-28)26(37)32-21/h9-13,16-19,21,23,25H,8,14-15H2,1-7H3,(H,31,38)(H,32,37)/p-1/t18-,19-,21-,23-,25-/m0/s1 C30H40N5O6S -1 Marvin 26.1 7 2026-09-22 +CPD-10394 InChIKey HTERYHQTEBIQTA-USLAZGEGSA-M Marvin 26.1 7 2026-09-22 +CPD-10395 SMILE CC(C)[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10395 InChI InChI=1S/C20H22N6O4S2/c1-8(2)14-20-24-12(7-32-20)16(27)22-9(3)19-26-15(10(4)30-19)18(29)21-5-13-23-11(6-31-13)17(28)25-14/h6-9,14H,5H2,1-4H3,(H,21,29)(H,22,27)(H,25,28)/p-2/t9-,14+/m0/s1 C20H20N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10395 InChIKey CRISVSOALHAQCE-LKFCYVNXSA-L Marvin 26.1 7 2026-09-22 +CPD-10396 SMILE CSCC[C@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-10396 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11+/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-10396 InChIKey DMFUPHMBLSJHNR-GXSJLCMTSA-L Marvin 26.1 7 2026-09-22 +CPD-10398 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2coc(n2)[C@H](C)N=C([O-])[C@H]2COC(=N2)[C@@H](Cc2ccccc2)N=C([O-])c2csc1n2 C27H27N6O5S -3 Marvin 26.1 7 2026-09-22 +CPD-10398 InChI InChI=1S/C27H30N6O5S/c1-4-14(2)21-27-32-20(13-39-27)24(36)29-17(10-16-8-6-5-7-9-16)26-31-18(12-38-26)22(34)28-15(3)25-30-19(11-37-25)23(35)33-21/h5-9,11,13-15,17-18,21H,4,10,12H2,1-3H3,(H,28,34)(H,29,36)(H,33,35)/p-3/t14-,15-,17+,18+,21-/m0/s1 C27H27N6O5S -3 Marvin 26.1 7 2026-09-22 +CPD-10398 InChIKey PNCLWRPJCHTJRB-XJSPYZKOSA-K Marvin 26.1 7 2026-09-22 +CPD-10399 SMILE CCC(C)C1N=C([O-])c2coc(n2)C(C)N=C([O-])C(CO)N=C([O-])C(Cc2ccccc2)N=C([O-])c2csc1n2 C27H28N6O6S -4 Marvin 26.1 7 2026-09-22 +CPD-10399 InChI InChI=1S/C27H32N6O6S/c1-4-14(2)21-27-32-20(13-40-27)25(38)29-17(10-16-8-6-5-7-9-16)22(35)30-18(11-34)23(36)28-15(3)26-31-19(12-39-26)24(37)33-21/h5-9,12-15,17-18,21,34H,4,10-11H2,1-3H3,(H,28,36)(H,29,38)(H,30,35)(H,33,37)/p-4 C27H28N6O6S -4 Marvin 26.1 7 2026-09-22 +CPD-10399 InChIKey YHWCLQASEOOYBT-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-104 SMILE Oc1c([O-])c2cc([nH]c2c2c(cc([nH+]c12)C([O-])=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-104 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15,17-18H,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-104 InChIKey QZMUBZJJJKIXKV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-10401 SMILE C[C@@H]1N=C([O-])c2csc(n2)C(C)N=C([O-])c2csc(n2)C(C)N=C(O)c2nc1oc2C C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10401 InChI InChI=1S/C19H20N6O4S2/c1-7-17-25-13(10(4)29-17)16(28)22-9(3)19-24-12(6-31-19)15(27)21-8(2)18-23-11(5-30-18)14(26)20-7/h5-9H,1-4H3,(H,20,26)(H,21,27)(H,22,28)/p-2/t7-,8?,9?/m0/s1 C19H18N6O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-10401 InChIKey VSHFFGIAFGCZHA-UEJVZZJDSA-L Marvin 26.1 7 2026-09-22 +CPD-10402 SMILE CSCC[C@@H]1N=C(O)c2csc(CN=C([O-])c3nc(oc3C)[C@H](C)N=C([O-])c3csc1n3)n2 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-10402 InChI InChI=1S/C20H22N6O4S3/c1-9-19-26-15(10(2)30-19)18(29)21-6-14-23-12(7-32-14)17(28)24-11(4-5-31-3)20-25-13(8-33-20)16(27)22-9/h7-9,11H,4-6H2,1-3H3,(H,21,29)(H,22,27)(H,24,28)/p-2/t9-,11-/m0/s1 C20H20N6O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-10402 InChIKey DMFUPHMBLSJHNR-ONGXEEELSA-L Marvin 26.1 7 2026-09-22 +CPD-10404 SMILE CCC[C@H]1N=C([O-])c2csc(n2)[C@H](C)N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H](N=C(O)[C@@H](OC(=O)[C@H]1C)[C@@H](C)CC)C(C)C C30H47N5O6S -2 Marvin 26.1 7 2026-09-22 +CPD-10404 InChI InChI=1S/C30H49N5O6S/c1-11-13-20-18(8)30(40)41-24(17(7)12-2)27(38)34-22(15(3)4)29(39)35(10)23(16(5)6)26(37)31-19(9)28-33-21(14-42-28)25(36)32-20/h14-20,22-24H,11-13H2,1-10H3,(H,31,37)(H,32,36)(H,34,38)/p-2/t17-,18-,19-,20+,22-,23-,24-/m0/s1 C30H47N5O6S -2 Marvin 26.1 7 2026-09-22 +CPD-10404 InChIKey LOMSNBSLWHBACM-LNJFAXJLSA-L Marvin 26.1 7 2026-09-22 +CPD-10405 SMILE CC(C)[C@@H]1N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H]([NH+]=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2N=C1O[C@@H]2C)C(C)C)C(C)C C27H40N6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-10405 InChI InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/p-2/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1 C27H40N6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-10405 InChIKey MIDTUAMKJJDHAR-YAWPOEEYSA-L Marvin 26.1 7 2026-09-22 +CPD-10406 SMILE CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1C(OC)[C@@H](C)C([O-])=N[C@H](Cc1ccccc1)c1nccs1)OC)[NH+](C)[C@@H](C(C)C)C(O)=NC(=O)[C@H]([C@@H](C)CC)N(C)C C43H70N6O6S 0 Marvin 26.1 7 2026-09-22 +CPD-10406 InChI InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)36(27(3)4)41(52)46-42(53)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(43-44-22-24-56-43)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52,53)/t28-,29-,30+,32+,33-,34+,36-,37?,38-,39?/m0/s1 C43H70N6O6S 0 Marvin 26.1 7 2026-09-22 +CPD-10406 InChIKey QUBPPXJLERPMJG-KHXKPWQOSA-N Marvin 26.1 7 2026-09-22 +CPD-10407 SMILE CCCC([O-])=N[C@@H](C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@H]1[C@H](C)OC(=O)C(N=C([O-])[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@@H]([C@H](C)O)N2C(O)CC[C@@H](N=C([O-])[C@H](CC(C)C)N=C1[O-])C2=O)C(C)C C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10407 InChI InChI=1S/C45H69ClN8O14/c1-11-12-32(58)47-22(6)38(60)51-35(23(7)55)41(63)52-36-25(9)68-45(67)34(21(4)5)50-40(62)30(19-26-13-15-31(57)27(46)18-26)53(10)44(66)37(24(8)56)54-33(59)16-14-28(43(54)65)48-39(61)29(17-20(2)3)49-42(36)64/h13,15,18,20-25,28-30,33-37,55-57,59H,11-12,14,16-17,19H2,1-10H3,(H,47,58)(H,48,61)(H,49,64)(H,50,62)(H,51,60)(H,52,63)/p-6/t22-,23+,24-,25-,28+,29-,30-,33?,34?,35-,36-,37+/m0/s1 C45H63ClN8O14 -6 Marvin 26.1 7 2026-09-22 +CPD-10407 InChIKey IZUSQHCHSMJXLV-KZVJGMRKSA-H Marvin 26.1 7 2026-09-22 +CPD-10408 SMILE CC[C@H](C)[C@@H](NC([O-])=[NH+][C@@H]1CCCCN=C([O-])[C@H](Cc2ccccc2)N=C([O-])[C@H](C)N(C)C(=O)[C@@H](CCc2ccccc2)N=C([O-])[C@@H](N=C1[O-])[C@@H](C)CC)C([O-])=O C42H56N7O8 -5 Marvin 26.1 7 2026-09-22 +CPD-10408 InChI InChI=1S/C42H61N7O8/c1-7-26(3)34-39(53)44-32(23-22-29-17-11-9-12-18-29)40(54)49(6)28(5)36(50)45-33(25-30-19-13-10-14-20-30)37(51)43-24-16-15-21-31(38(52)47-34)46-42(57)48-35(41(55)56)27(4)8-2/h9-14,17-20,26-28,31-35H,7-8,15-16,21-25H2,1-6H3,(H,43,51)(H,44,53)(H,45,50)(H,47,52)(H,55,56)(H2,46,48,57)/p-5/t26-,27-,28-,31+,32+,33-,34-,35+/m0/s1 C42H56N7O8 -5 Marvin 26.1 7 2026-09-22 +CPD-10408 InChIKey UHGIIADZWWCEKS-ZOTLXPJXSA-I Marvin 26.1 7 2026-09-22 +CPD-1041 SMILE O\N=C/Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-1041 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6- C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-1041 InChIKey TVXJJNJGTDWFLD-TWGQIWQCSA-N Marvin 26.1 7 2026-09-22 +CPD-10411 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-10411 InChI InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-10411 InChIKey XMOCLSLCDHWDHP-IUODEOHRSA-N Marvin 26.1 7 2026-09-22 +CPD-10413 SMILE O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-10413 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-6,13,15-19H,7H2/t13-,15-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-10413 InChIKey RSYUFYQTACJFML-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +CPD-10414 SMILE O[C@@H]1Cc2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O2R9 0 Marvin 26.1 7 2026-09-22 +CPD-10415 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C99H124N20O17 -16 Marvin 26.1 7 2026-09-22 +CPD-10415 InChI InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)/p-16/t59-,60-,73+,74+,75+,76+,77-,78-,79-,80-,82-,83+,84+,85-/m0/s1 C99H124N20O17 -16 Marvin 26.1 7 2026-09-22 +CPD-10415 InChIKey ZWCXYZRRTRDGQE-LUPIJMBPSA-A Marvin 26.1 7 2026-09-22 +CPD-10416 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O17 -16 Marvin 26.1 7 2026-09-22 +CPD-10416 InChI InChI=1S/C97H139N19O17/c1-51(2)38-71(106-84(120)59(17)104-79(119)49-102-94(130)80(55(9)10)103-50-118)87(123)105-60(18)85(121)114-82(57(13)14)96(132)116-83(58(15)16)97(133)115-81(56(11)12)95(131)113-78(45-64-48-101-70-35-27-24-32-67(64)70)93(129)109-72(39-52(3)4)88(124)110-75(42-61-28-20-19-21-29-61)91(127)107-74(41-54(7)8)90(126)112-77(44-63-47-100-69-34-26-23-31-66(63)69)92(128)108-73(40-53(5)6)89(125)111-76(86(122)98-36-37-117)43-62-46-99-68-33-25-22-30-65(62)68/h19-35,46-48,50-60,71-78,80-83,99-101,117H,36-45,49H2,1-18H3,(H,98,122)(H,102,130)(H,103,118)(H,104,119)(H,105,123)(H,106,120)(H,107,127)(H,108,128)(H,109,129)(H,110,124)(H,111,125)(H,112,126)(H,113,131)(H,114,121)(H,115,133)(H,116,132)/p-16/t59-,60-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O17 -16 Marvin 26.1 7 2026-09-22 +CPD-10416 InChIKey LQSMEVHEYXACJP-DSHASFMGSA-A Marvin 26.1 7 2026-09-22 +CPD-10417 SMILE CC(C)C[C@@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@@H](N=C[O-])C(C)C)C([O-])=N[C@@H](C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](C(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@H](CC(C)C)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=NCCO C97H123N19O18 -16 Marvin 26.1 7 2026-09-22 +CPD-10417 InChI InChI=1S/C97H139N19O18/c1-50(2)37-71(106-84(121)58(17)104-79(120)48-102-94(131)80(54(9)10)103-49-118)87(124)105-59(18)85(122)114-82(56(13)14)96(133)116-83(57(15)16)97(134)115-81(55(11)12)95(132)113-78(44-63-47-101-70-30-24-21-27-67(63)70)93(130)109-72(38-51(3)4)88(125)110-75(41-60-31-33-64(119)34-32-60)91(128)107-74(40-53(7)8)90(127)112-77(43-62-46-100-69-29-23-20-26-66(62)69)92(129)108-73(39-52(5)6)89(126)111-76(86(123)98-35-36-117)42-61-45-99-68-28-22-19-25-65(61)68/h19-34,45-47,49-59,71-78,80-83,99-101,117,119H,35-44,48H2,1-18H3,(H,98,123)(H,102,131)(H,103,118)(H,104,120)(H,105,124)(H,106,121)(H,107,128)(H,108,129)(H,109,130)(H,110,125)(H,111,126)(H,112,127)(H,113,132)(H,114,122)(H,115,134)(H,116,133)/p-16/t58-,59-,71+,72+,73+,74+,75-,76-,77-,78-,80-,81+,82+,83-/m0/s1 C97H123N19O18 -16 Marvin 26.1 7 2026-09-22 +CPD-10417 InChIKey HABZTEMEEGKJMS-ZVOVLZPRSA-A Marvin 26.1 7 2026-09-22 +CPD-10418 SMILE Oc1ccc(cc1O)S([O-])(=O)=O C6H5O5S -1 Marvin 26.1 7 2026-09-22 +CPD-10418 InChI InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)/p-1 C6H5O5S -1 Marvin 26.1 7 2026-09-22 +CPD-10418 InChIKey LTPDITOEDOAWRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10419 SMILE [O-]C(=O)\C=C/C(=C\C([O-])=O)/S([O-])(=O)=O C6H3O7S -3 Marvin 26.1 7 2026-09-22 +CPD-10419 InChI InChI=1S/C6H6O7S/c7-5(8)2-1-4(3-6(9)10)14(11,12)13/h1-3H,(H,7,8)(H,9,10)(H,11,12,13)/p-3/b2-1-,4-3+ C6H3O7S -3 Marvin 26.1 7 2026-09-22 +CPD-10419 InChIKey WEJLTUKIYDTEKT-BXTBVDPRSA-K Marvin 26.1 7 2026-09-22 +CPD-1042 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-1042 InChI InChI=1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-1042 InChIKey NVLTYOJHPBMILU-YOVYLDAJSA-N Marvin 26.1 7 2026-09-22 +CPD-10420 SMILE [O-]C(=O)CC1(OC(=O)C=C1)S([O-])(=O)=O C6H4O7S -2 Marvin 26.1 7 2026-09-22 +CPD-10420 InChI 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InChI=1S/C19H18N4O7/c24-11(9-2-1-3-10(6-9)19(28)29)4-5-12-14(25)15(26)18(30-12)23-8-22-13-16(23)20-7-21-17(13)27/h1-3,6-8,12,14-15,18,25-26H,4-5H2,(H,28,29)(H,20,21,27)/p-1/t12-,14-,15-,18-/m1/s1 C19H17N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10477 InChIKey VEDWXCWBMDQNCV-SCFUHWHPSA-M Marvin 26.1 7 2026-09-22 +CPD-10481 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10481 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23-,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10481 InChIKey ZNCHPOYZMVVJCK-DIPBILQQSA-N Marvin 26.1 7 2026-09-22 +CPD-10483 SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCNC([O-])=[NH2+])C([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-10483 InChI InChI=1S/C10H17N3O6/c11-10(19)12-5-1-2-6(9(17)18)13-7(14)3-4-8(15)16/h6H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H3,11,12,19)/p-3/t6-/m0/s1 C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-10483 InChIKey ZSZFGMMEPZVGMH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +CPD-10484 SMILE O[C@@H]1O[C@H](CCC(=O)c2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C14H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10484 InChI InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14-/m1/s1 C14H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10484 InChIKey XWPBBHHZDYSYMS-HKUMRIAESA-M Marvin 26.1 7 2026-09-22 +CPD-10488 SMILE [NH3+]C(CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-10488 InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17) C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-10488 InChIKey BYHJHXPTQMMKCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10489 SMILE [O-]c1c(Cl)c(Cl)cc(Cl)c1Cl C6HCl4O -1 Marvin 26.1 7 2026-09-22 +CPD-10489 InChI InChI=1S/C6H2Cl4O/c7-2-1-3(8)5(10)6(11)4(2)9/h1,11H/p-1 C6HCl4O -1 Marvin 26.1 7 2026-09-22 +CPD-10489 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10490 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-10490 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-10490 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10494 SMILE [Fe+7].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 7 Marvin 26.1 7 2026-09-22 +CPD-10494 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 7 Marvin 26.1 7 2026-09-22 +CPD-10494 InChIKey JUHHELWFFQBSLO-PVPKHRJZSA-N Marvin 26.1 7 2026-09-22 +CPD-10495 SMILE [Fe+6].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 6 Marvin 26.1 7 2026-09-22 +CPD-10495 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+6/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 6 Marvin 26.1 7 2026-09-22 +CPD-10495 InChIKey FNPZWHLRABQYIF-PVPKHRJZSA-N Marvin 26.1 7 2026-09-22 +CPD-10498 SMILE O[C@@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C22H38O19 0 Marvin 26.1 7 2026-09-22 +CPD-10498 InChI InChI=1S/C22H38O19/c23-5-1-35-20(15(31)9(5)25)37-3-7-11(27)12(28)17(33)22(40-7)41-18-8(39-19(34)14(30)13(18)29)4-38-21-16(32)10(26)6(24)2-36-21/h5-34H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+/m1/s1 C22H38O19 0 Marvin 26.1 7 2026-09-22 +CPD-10498 InChIKey HHXODKCLMMLNCM-ABVJEWOGSA-N Marvin 26.1 7 2026-09-22 +CPD-105 SMILE O[C@@H](C([O-])=O)c1ccc(O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-105 InChI InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m1/s1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-105 InChIKey YHXHKYRQLYQUIH-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +CPD-10503 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10503 InChI InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18+,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10503 InChIKey HHVQPBXBALLUDF-QORHGLQKSA-N Marvin 26.1 7 2026-09-22 +CPD-10505 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10505 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10505 InChIKey MNYDLIUNNOCPHG-SEGQUPMDSA-I Marvin 26.1 7 2026-09-22 +CPD-10507 SMILE [O-]C(=O)CCCc1c[nH]c2ccccc12 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-10507 InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)/p-1 C12H12NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-10507 InChIKey JTEDVYBZBROSJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10510 SMILE COC1=C(Oc2cc(OC)cc(O)c2C1=O)c1ccc(OC)c(O)c1 C18H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-10510 InChI InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3 C18H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-10510 InChIKey KPCRYSMUMBNTCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10511 SMILE [O-]C(=O)CCCCCCCCCCCCCCC([O-])=O C16H28O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10511 InChI InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)/p-2 C16H28O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10511 InChIKey QQHJDPROMQRDLA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10512 SMILE [O-]C(=O)CCCCCCCCCCCCCCC=O C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10512 InChI InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10512 InChIKey NKVUEIHJDGURIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10514 SMILE CCCCCCCCC1OC1CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10514 InChI InChI=1S/C18H34O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10514 InChIKey IMYZYCNQZDBZBQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10515 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10515 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17+/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10515 InChIKey VACHUYIREGFMSP-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +CPD-10520 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(OC)c1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-10520 InChI InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3/p-1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-10520 InChIKey QQBSPLCHDUCBNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10523 SMILE O[C@H]1Nc2ccccc2[C@H]1O C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-10523 InChI InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7-11H/t7-,8-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-10523 InChIKey MLCFNGQWWKZFBD-HTQZYQBOSA-N Marvin 26.1 7 2026-09-22 +CPD-10525 SMILE O=C1\C(Nc2ccccc12)=C1/Nc2ccccc2C1=O C16H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10525 InChI InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+ C16H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10525 InChIKey COHYTHOBJLSHDF-BUHFOSPRSA-N Marvin 26.1 7 2026-09-22 +CPD-10527 SMILE COC1=C(Oc2cc(OC)c(O)c([O-])c2C1=O)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-10527 InChI 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26.1 7 2026-09-22 +CPD-10533 InChIKey DKPMWHFRUGMUKF-QONOTNIVSA-M Marvin 26.1 7 2026-09-22 +CPD-10534 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10534 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10534 InChIKey RUDATBOHQWOJDD-UZVSRGJWSA-M Marvin 26.1 7 2026-09-22 +CPD-10536 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](CC[C@]34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 C29H44O9 0 Marvin 26.1 7 2026-09-22 +CPD-10536 InChI InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,21-,23-,24+,25-,26-,27+,28-,29+/m1/s1 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InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23-,24+,25-,26+,27+,28-,29+/m1/s1 C29H44O8 0 Marvin 26.1 7 2026-09-22 +CPD-10540 InChIKey WQMLFJWIKARBFW-QYLLKCSRSA-N Marvin 26.1 7 2026-09-22 +CPD-10541 SMILE CC1OC(OC2CC(O)C3(C)C(CCC4[C@@H]3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)[C@H](O)C(O)[C@@H]1OC1OC(CO)[C@@H](O)C(O)[C@H]1O C35H54O14 0 Marvin 26.1 7 2026-09-22 +CPD-10541 InChI InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-11-17-4-5-21-20(34(17,3)23(37)12-18)6-8-33(2)19(7-9-35(21,33)44)16-10-24(38)45-14-16/h10,15,17-23,25-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15?,17?,18?,19?,20-,21?,22?,23?,25+,26?,27?,28+,29+,30+,31?,32?,33?,34?,35?/m0/s1 C35H54O14 0 Marvin 26.1 7 2026-09-22 +CPD-10541 InChIKey HCZAFKIGYZFVCO-DFMQWJCXSA-N Marvin 26.1 7 2026-09-22 +CPD-10542 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@]4(C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C28H47O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10552 InChI InChI=1S/C28H48O5/c1-16(2)7-6-8-17(3)19-9-10-20-24-21(13-23(31)27(19,20)5)26(4)12-11-18(29)14-28(26,25(32)33)15-22(24)30/h16-24,29-31H,6-15H2,1-5H3,(H,32,33)/p-1/t17-,18-,19-,20+,21+,22-,23+,24+,26-,27-,28+/m1/s1 C28H47O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10552 InChIKey JIFNDZCDNLFAKC-YAODFNMUSA-M Marvin 26.1 7 2026-09-22 +CPD-10553 SMILE CC(CC([O-])=O)[C@H]1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C C23H37O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10553 InChI InChI=1S/C23H38O5/c1-12(8-20(27)28)15-4-5-16-21-17(11-19(26)23(15,16)3)22(2)7-6-14(24)9-13(22)10-18(21)25/h12-19,21,24-26H,4-11H2,1-3H3,(H,27,28)/p-1/t12?,13?,14-,15-,16?,17?,18-,19+,21?,22+,23-/m1/s1 C23H37O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10553 InChIKey SHUYNJFEXPRUGR-HVRPCISWSA-M Marvin 26.1 7 2026-09-22 +CPD-10556 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10556 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10556 InChIKey IIWDDMINEZBCTG-RUAADODMSA-I Marvin 26.1 7 2026-09-22 +CPD-10557 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10557 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,27-,28+,29?,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-10557 InChIKey MHVCMYOMCROIEL-JFRVUCCLSA-I Marvin 26.1 7 2026-09-22 +CPD-10559 SMILE [NH3+]CS([O-])(=O)=O CH5NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-10559 InChI InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5) CH5NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-10559 InChIKey OBESRABRARNZJB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10560 SMILE OCS([O-])(=O)=O CH3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-10560 InChI InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)/p-1 CH3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-10560 InChIKey DETXZQGDWUJKMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10566 SMILE CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-10566 InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h12,18-22,24,29H,7-11,13-17H2,1-6H3/t19-,20+,21-,22-,24+,27-,28+/m0/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-10566 InChIKey ZWTGNSZOWCZDDE-BNYLYJPMSA-N Marvin 26.1 7 2026-09-22 +CPD-10570 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(\C=C/C3=C(C)CC[C@H](O)C3)=CCC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +CPD-10570 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12-/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +CPD-10570 InChIKey YUGCAAVRZWBXEQ-WHTXLNIXSA-N Marvin 26.1 7 2026-09-22 +CPD-10571 SMILE C[NH+](C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12 C21H26N 1 Marvin 26.1 7 2026-09-22 +CPD-10571 InChI InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/p+1/b9-5+ C21H26N 1 Marvin 26.1 7 2026-09-22 +CPD-10571 InChIKey DOMXUEMWDBAQBQ-WEVVVXLNSA-O Marvin 26.1 7 2026-09-22 +CPD-10574 SMILE Cc1ccccc1C([O-])=O C8H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10574 InChI InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-10574 InChIKey ZWLPBLYKEWSWPD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10575 SMILE Cc1ccc(C([O-])=O)c(O)c1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10575 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-10575 InChIKey NJESAXZANHETJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10576 SMILE Oc1cc(Cl)ccc1C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10576 InChI InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10576 InChIKey LWXFCZXRFBUOOR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10577 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)C[C@H](O)C1=C C27H44O4 0 Marvin 26.1 7 2026-09-22 +CPD-10577 InChI InChI=1S/C27H44O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-10,17,21-25,28-31H,2,6-8,11-16H2,1,3-5H3/b19-9+,20-10+/t17-,21-,22-,23+,24+,25-,27-/m1/s1 C27H44O4 0 Marvin 26.1 7 2026-09-22 +CPD-10577 InChIKey WFZKUWGUJVKMHC-DRLBFNKMSA-N Marvin 26.1 7 2026-09-22 +CPD-10578 SMILE C[C@H](CC([O-])=O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C23H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10578 InChI InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,3H3,(H,26,27)/p-1/b16-6+,17-7-/t14-,18-,19-,20+,21+,23-/m1/s1 C23H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10578 InChIKey MBLYZRMZFUWLOZ-ZTIKAOTBSA-M Marvin 26.1 7 2026-09-22 +CPD-10582 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-10582 InChI InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-10582 InChIKey OFHCOWSQAMBJIW-AVJTYSNKSA-N Marvin 26.1 7 2026-09-22 +CPD-10583 SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10583 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-10583 InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-22 +CPD-10585 SMILE O[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10585 InChI InChI=1S/C16H22N5O17P2/c17-16-19-12-6(13(29)20-16)18-3-21(12)14-10(27)8(25)5(36-14)2-35-39(31,32)38-40(33,34)37-15(30)11(28)9(26)7(24)4(23)1-22/h1,3-5,7-11,14,23-28H,2H2,(H4-,17,19,20,29,31,32,33,34)/q-1/p-2/t4-,5+,7-,8+,9+,10+,11-,14+/m0/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10585 InChIKey AOUYBFCHNOLUAI-OJHCZBFESA-L Marvin 26.1 7 2026-09-22 +CPD-10586 SMILE C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O3 0 Marvin 26.1 7 2026-09-22 +CPD-10586 InChI InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +CPD-10586 InChIKey OQIJRBFRXGIHMI-WKNWCLFJSA-N Marvin 26.1 7 2026-09-22 +CPD-10587 SMILE C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10587 InChI InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17-,18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-10587 InChIKey YWGOKHMOJTZGBN-WKNWCLFJSA-N Marvin 26.1 7 2026-09-22 +CPD-10588 SMILE 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InChI=1S/C46H78NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h17-18,21-22,25-26,29-30,44-45H,11-16,19-20,23-24,27-28,31-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/b38-21+,39-22+,40-25+,41-26+,42-29+,43-30+/t44-,45-/m0/s1 C46H77NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-10741 InChIKey UPNGZNGTSDAVMT-JAQDALRISA-M Marvin 26.1 7 2026-09-22 +CPD-10742 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@@H](O[C@H](C=O)N2C=CC([O-])=NC2=O)C=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10742 InChI InChI=1S/C17H25N3O17P2/c1-8(24)18-13-15(27)14(26)10(5-22)35-16(13)36-39(31,32)37-38(29,30)33-7-9(4-21)34-12(6-23)20-3-2-11(25)19-17(20)28/h2-4,6,9-10,12-16,22,26-27H,5,7H2,1H3,(H,18,24)(H,29,30)(H,31,32)(H,19,25,28)/p-4/t9-,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10742 InChIKey GJEXIZXOLURDMW-MSXXSLDFSA-J Marvin 26.1 7 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OC(CCCCCC([O-])=O)(CC([O-])=O)C([O-])=O C10H13O7 -3 Marvin 26.1 7 2026-09-22 +CPD-10749 InChI InChI=1S/C10H16O7/c11-7(12)4-2-1-3-5-10(17,9(15)16)6-8(13)14/h17H,1-6H2,(H,11,12)(H,13,14)(H,15,16)/p-3/t10-/m1/s1 C10H13O7 -3 Marvin 26.1 7 2026-09-22 +CPD-10749 InChIKey WYDMQWDFTNHRRF-SNVBAGLBSA-K Marvin 26.1 7 2026-09-22 +CPD-1075 SMILE Oc1ccc(C=C)cc1 C8H8O 0 Marvin 26.1 7 2026-09-22 +CPD-1075 InChI InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2 C8H8O 0 Marvin 26.1 7 2026-09-22 +CPD-1075 InChIKey FUGYGGDSWSUORM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10750 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10750 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13+,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10750 InChIKey XBILTLYIKDPORV-QEEJMIEASA-J Marvin 26.1 7 2026-09-22 +CPD-10751 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10751 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-10751 InChIKey FUUMLYWEEZBCQR-NAGKVERXSA-K Marvin 26.1 7 2026-09-22 +CPD-10752 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10752 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12-,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-10752 InChIKey KCAODEOZHCZEBC-SXTUWYCGSA-J Marvin 26.1 7 2026-09-22 +CPD-10753 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10753 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-10753 InChIKey NRXWTRNYICXMBF-SGZWNVLDSA-M Marvin 26.1 7 2026-09-22 +CPD-10754 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-10754 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-10754 InChIKey ZJOSXOOPEBJBMC-LJRWBPDUSA-K Marvin 26.1 7 2026-09-22 +CPD-10755 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-10755 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15-,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-10755 InChIKey XTZJKGIMUFZFBV-STPXTTIVSA-I Marvin 26.1 7 2026-09-22 +CPD-10756 SMILE C[C@@H]1CCC2C(C)(C)[C@H]3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10756 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12-,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10756 InChIKey SVURIXNDRWRAFU-SUWDNJBVSA-N Marvin 26.1 7 2026-09-22 +CPD-10757 SMILE C[C@@H]1CCC2C(C)(C)C3C[C@@]12CC[C@]3(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10757 InChI InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11?,12?,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10757 InChIKey SVURIXNDRWRAFU-GWFSLKOKSA-N Marvin 26.1 7 2026-09-22 +CPD-10758 SMILE CC(C)=CCC\C(C)=C1\CCC(C)=CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-10758 InChI InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8H,5,7,9-11H2,1-4H3/b15-14+ C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-10758 InChIKey XBGUIVFBMBVUEG-CCEZHUSRSA-N Marvin 26.1 7 2026-09-22 +CPD-10759 SMILE CC(C)=CCCC(C)(O)[C@H]1CCC(C)=CC1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10759 InChI InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-10759 InChIKey RGZSQWQPBWRIAQ-CABCVRRESA-N Marvin 26.1 7 2026-09-22 +CPD-1076 SMILE COc1ccc(cc1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-1076 InChI InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-1076 InChIKey ZEYHEAKUIGZSGI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10760 SMILE [NH3+][C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C9H17NO8 0 Marvin 26.1 7 2026-09-22 +CPD-10760 InChI InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9-/m0/s1 C9H17NO8 0 Marvin 26.1 7 2026-09-22 +CPD-10760 InChIKey CERZMXAJYMMUDR-YOQZMRDMSA-N Marvin 26.1 7 2026-09-22 +CPD-10762 SMILE CC([O-])=NC1=COC(CO)C(O)C1O C8H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-10762 InChI InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/p-1 C8H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-10762 InChIKey LKFJQOCOGNNTCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10763 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C30H39N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-10763 InChI InChI=1S/C30H41N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-2/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H39N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-10763 InChIKey ZHAHWVAVMXKKOA-NKRFXTRVSA-L Marvin 26.1 7 2026-09-22 +CPD-10764 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1nc2C([O-])=NC(=[NH2+])Nc2nc1C C35H43N7O19P -5 Marvin 26.1 7 2026-09-22 +CPD-10764 InChI InChI=1S/C35H48N7O19P/c1-14(25-15(2)38-30-26(40-25)32(53)42-35(36)41-30)37-17-5-3-16(4-6-17)11-19(43)27(49)20(44)12-58-34-29(51)28(50)22(60-34)13-59-62(56,57)61-21(8-10-24(47)48)31(52)39-18(33(54)55)7-9-23(45)46/h3-6,14,18-22,27-29,34,37,43-44,49-51H,7-13H2,1-2H3,(H,39,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,36,38,41,42,53)/p-5/t14-,18+,19+,20-,21+,22-,27+,28-,29-,34+/m1/s1 C35H43N7O19P -5 Marvin 26.1 7 2026-09-22 +CPD-10764 InChIKey ZZZXRXDSTUEPEK-VBKPQRTLSA-I Marvin 26.1 7 2026-09-22 +CPD-10766 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10766 InChI InChI=1S/C18H23N6O8P/c19-18-23-16-12(17(27)24-18)22-10(6-21-16)5-20-9-3-1-8(2-4-9)15-14(26)13(25)11(32-15)7-31-33(28,29)30/h1-4,11,13-15,20,25-26H,5-7H2,(H2,28,29,30)(H4,19,21,23,24,27)/p-2/t11-,13-,14-,15+/m1/s1 C18H21N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10766 InChIKey VNLUYZYZRAWLHI-NGFQHRJXSA-L Marvin 26.1 7 2026-09-22 +CPD-10767 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H27N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10767 InChI InChI=1S/C20H29N6O8P/c1-9(15-10(2)23-18-16(24-15)19(30)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(27)17(29)14(28)8-34-35(31,32)33/h3-6,9-10,13-14,17,22,27-29H,7-8H2,1-2H3,(H2,31,32,33)(H4,21,23,25,26,30)/p-2/t9-,10+,13+,14-,17+/m1/s1 C20H27N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10767 InChIKey ZFQSHDINJYPMCG-LBCWATLXSA-L Marvin 26.1 7 2026-09-22 +CPD-10768 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H28N6O5 0 Marvin 26.1 7 2026-09-22 +CPD-10768 InChI InChI=1S/C20H28N6O5/c1-9(15-10(2)23-18-16(24-15)19(31)26-20(21)25-18)22-12-5-3-11(4-6-12)7-13(28)17(30)14(29)8-27/h3-6,9-10,13-14,17,22,27-30H,7-8H2,1-2H3,(H4,21,23,25,26,31)/t9-,10+,13+,14-,17+/m1/s1 C20H28N6O5 0 Marvin 26.1 7 2026-09-22 +CPD-10768 InChIKey DRRFDRHVSLHJGW-LBCWATLXSA-N Marvin 26.1 7 2026-09-22 +CPD-1077 SMILE C[C@]12CC[C@H]3[C@@H](C[C@@H](O)c4cc(O)ccc34)[C@@H]1CC[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-1077 InChI InChI=1S/C18H24O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-17,19-21H,4-7,9H2,1H3/t12-,13-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-1077 InChIKey QZZRQURPSRWTLG-UXCAXZQLSA-N Marvin 26.1 7 2026-09-22 +CPD-10770 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O12P -2 Marvin 26.1 7 2026-09-22 +CPD-10770 InChI InChI=1S/C25H37N6O12P/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-41-24-21(36)20(35)16(43-24)9-42-44(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H2,38,39,40)(H4,26,28,30,31,37)/p-2/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O12P -2 Marvin 26.1 7 2026-09-22 +CPD-10770 InChIKey WKBKOGZMQJTIED-IAYFEUEDSA-L Marvin 26.1 7 2026-09-22 +CPD-10771 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD-10771 InChI InChI=1S/C25H39N6O18P3/c1-10(17-11(2)28-22-18(29-17)23(37)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(32)19(34)15(33)8-45-24-21(36)20(35)16(47-24)9-46-51(41,42)49-52(43,44)48-50(38,39)40/h3-6,10-11,14-16,19-21,24,27,32-36H,7-9H2,1-2H3,(H,41,42)(H,43,44)(H2,38,39,40)(H4,26,28,30,31,37)/p-4/t10-,11+,14+,15-,16-,19+,20-,21-,24+/m1/s1 C25H35N6O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD-10771 InChIKey VQNWNPAEGLRVCS-IAYFEUEDSA-J Marvin 26.1 7 2026-09-22 +CPD-10772 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCc2cnc3NC(=[NH2+])N=C(O)c3n2)cc1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-10772 InChI InChI=1S/C28H37N6O16P/c29-28-33-24-20(25(42)34-28)32-14(9-31-24)8-30-13-3-1-12(2-4-13)7-15(35)21(39)16(36)10-47-27-23(41)22(40)18(49-27)11-48-51(45,46)50-17(26(43)44)5-6-19(37)38/h1-4,9,15-18,21-23,27,30,35-36,39-41H,5-8,10-11H2,(H,37,38)(H,43,44)(H,45,46)(H3,29,31,33,34,42)/p-2/t15-,16+,17-,18+,21-,22+,23+,27-/m0/s1 C28H35N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-10772 InChIKey HOGXLCQSFFZHQZ-XRWYNGDTSA-L Marvin 26.1 7 2026-09-22 +CPD-10773 SMILE C[C@@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-10773 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-10773 InChIKey CCVJVKWZZMMBHB-WVZVXSGGSA-N Marvin 26.1 7 2026-09-22 +CPD-10774 SMILE C[C@@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-10774 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-10774 InChIKey BVIYGXUQVXBHQS-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +CPD-10775 SMILE C[C@]1(O)OC[C@H](O)C1=O C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-10775 InChI InChI=1S/C5H8O4/c1-5(8)4(7)3(6)2-9-5/h3,6,8H,2H2,1H3/t3-,5-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-10775 InChIKey CCVJVKWZZMMBHB-UCORVYFPSA-N Marvin 26.1 7 2026-09-22 +CPD-10776 SMILE C[C@]1(O)OC[C@H](O)C1(O)O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-10776 InChI InChI=1S/C5H10O5/c1-4(7)5(8,9)3(6)2-10-4/h3,6-9H,2H2,1H3/t3-,4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-10776 InChIKey BVIYGXUQVXBHQS-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +CPD-10777 SMILE C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2 C5H10BO7 -1 Marvin 26.1 7 2026-09-22 +CPD-10777 InChI InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1 C5H10BO7 -1 Marvin 26.1 7 2026-09-22 +CPD-10777 InChIKey ACKRRKSNOOISSG-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +CPD-10778 SMILE O[B-](O)(O)O H4BO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10778 InChI InChI=1S/BH4O4/c2-1(3,4)5/h2-5H/q-1 H4BO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10778 InChIKey KCFLOKKYWBPKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10779 SMILE CCCCSC[C@H]1C[NH+](Cc2c[nH]c3c2N=CNC3=[NH2+])C[C@@H]1C C17H29N5S 2 Marvin 26.1 7 2026-09-22 +CPD-10779 InChI InChI=1S/C17H27N5S/c1-3-4-5-23-10-14-9-22(7-12(14)2)8-13-6-19-16-15(13)20-11-21-17(16)18/h6,11-12,14,19H,3-5,7-10H2,1-2H3,(H2,18,20,21)/p+2/t12-,14+/m0/s1 C17H29N5S 2 Marvin 26.1 7 2026-09-22 +CPD-10779 InChIKey JCJLQKRSCGYNPF-GXTWGEPZSA-P Marvin 26.1 7 2026-09-22 +CPD-1078 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)CC1=O C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-1078 InChI InChI=1S/C15H23N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6,8-9,11-14,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,8-,9-,11-,12-,13-,14-/m1/s1 C15H20N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-1078 InChIKey DATWFRMXXZBEPM-SNAICPSHSA-K Marvin 26.1 7 2026-09-22 +CPD-10780 SMILE CCCC(=O)CC([O-])=N[C@H]1CCOC1=O C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10780 InChI InChI=1S/C10H15NO4/c1-2-3-7(12)6-9(13)11-8-4-5-15-10(8)14/h8H,2-6H2,1H3,(H,11,13)/p-1/t8-/m0/s1 C10H14NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10780 InChIKey YRYOXRMDHALAFL-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-10781 SMILE C[C@@H](O)CC([O-])=N[C@H]1CCOC1=O C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10781 InChI InChI=1S/C8H13NO4/c1-5(10)4-7(11)9-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H,9,11)/p-1/t5-,6+/m1/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10781 InChIKey FIXDIFPJOFIIEC-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +CPD-10782 SMILE CCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C12H18NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10782 InChI InChI=1S/C12H19NO4/c1-2-3-4-5-9(14)8-11(15)13-10-6-7-17-12(10)16/h10H,2-8H2,1H3,(H,13,15)/p-1/t10-/m0/s1 C12H18NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10782 InChIKey FXCMGCFNLNFLSH-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-10783 SMILE CCCCCCCCCC(=O)CC([O-])=N[C@H]1CCOC1=O C16H26NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10783 InChI InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/p-1/t14-/m0/s1 C16H26NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10783 InChIKey PHSRRHGYXQCRPU-AWEZNQCLSA-M Marvin 26.1 7 2026-09-22 +CPD-10784 SMILE CCCC([O-])=N[C@H]1CCOC1=O C8H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10784 InChI InChI=1S/C8H13NO3/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)/p-1/t6-/m0/s1 C8H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10784 InChIKey VFFNZZXXTGXBOG-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-10785 SMILE CCCCCCCC([O-])=N[C@H]1CCOC1=O C12H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10785 InChI InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/p-1/t10-/m0/s1 C12H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10785 InChIKey JKEJEOJPJVRHMQ-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-10786 SMILE CCCCCCCCCC(=O)[C@@H](O)CC C13H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-10786 InChI InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-13(15)12(14)4-2/h12,14H,3-11H2,1-2H3/t12-/m0/s1 C13H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-10786 InChIKey OWRHIIOUJRCXDH-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-10787 SMILE CCCCCCCCCCCC(=O)[C@@H](O)CC C15H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-10787 InChI InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-15(17)14(16)4-2/h14,16H,3-13H2,1-2H3/t14-/m0/s1 C15H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-10787 InChIKey BQRGHMCHOJLOLX-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-10788 SMILE CN1CC(=O)N(C1=N)P([O-])([O-])=O C4H6N3O4P -2 Marvin 26.1 7 2026-09-22 +CPD-10788 InChI InChI=1S/C4H8N3O4P/c1-6-2-3(8)7(4(6)5)12(9,10)11/h5H,2H2,1H3,(H2,9,10,11)/p-2 C4H6N3O4P -2 Marvin 26.1 7 2026-09-22 +CPD-10788 InChIKey WGFPKVYOZXLIPN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10789 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C30H40N6O16P -3 Marvin 26.1 7 2026-09-22 +CPD-10789 InChI InChI=1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H4,31,33,35,36,44)/p-3/t12-,13+,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1 C30H40N6O16P -3 Marvin 26.1 7 2026-09-22 +CPD-10789 InChIKey WTMBWYHMZCVPRJ-WJBIZLLUSA-K Marvin 26.1 7 2026-09-22 +CPD-10790 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1OP([O-])([O-])=O C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +CPD-10790 InChI InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/t5-,6-,7+,8-,9+,10+,11-,12+,13-,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H39N3O16P 1 Marvin 26.1 7 2026-09-22 +CPD-10790 InChIKey SYTZKXOAVUXHFS-JEXNNBSLSA-O Marvin 26.1 7 2026-09-22 +CPD-10791 SMILE CC(=O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C6H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10791 InChI InChI=1S/C6H11O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h5-6,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t5-,6-/m1/s1 C6H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-10791 InChIKey XBUYIELOLLPBOC-PHDIDXHHSA-L Marvin 26.1 7 2026-09-22 +CPD-10792 SMILE CC(=O)[C@@H](O)[C@H](O)C[C@H]([NH3+])C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-10792 InChI InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-10792 InChIKey IFMHGOADXGYWMO-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +CPD-10793 SMILE [O-]P([O-])(=O)OCC(=O)C=O C3H3O6P -2 Marvin 26.1 7 2026-09-22 +CPD-10793 InChI InChI=1S/C3H5O6P/c4-1-3(5)2-9-10(6,7)8/h1H,2H2,(H2,6,7,8)/p-2 C3H3O6P -2 Marvin 26.1 7 2026-09-22 +CPD-10793 InChIKey NZAAQWRNVFEKME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10794 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(OP([O-])([O-])=O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O17P3 -3 Marvin 26.1 7 2026-09-22 +CPD-10794 InChI InChI=1S/C15H24N5O17P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(34-14)1-32-39(28,29)37-40(30,31)33-2-6-9(22)11(24)15(35-6)36-38(25,26)27/h3-6,8-11,14-15,21-24H,1-2H2,(H,28,29)(H,30,31)(H2,16,17,18)(H2,25,26,27)/p-3/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H21N5O17P3 -3 Marvin 26.1 7 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InChI=1S/C12H22O11/c13-1-2-3(14)4(15)10(21)12(22-2)23-11-8(19)6(17)5(16)7(18)9(11)20/h2-21H,1H2/t2-,3+,4+,5-,6+,7-,8-,9+,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-10816 InChIKey VCWMRQDBPZKXKG-OSOMVMCLSA-N Marvin 26.1 7 2026-09-22 +CPD-10818 SMILE CC(=C)CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-22 +CPD-10818 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h1,3-4H2,2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-22 +CPD-10818 InChIKey QMZRXYCCCYYMHF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-10819 SMILE C[C@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-10819 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-10819 InChIKey LHQIJBMDNUYRAM-DZSWIPIPSA-O Marvin 26.1 7 2026-09-22 +CPD-1082 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3 C7H6Cl2 0 Marvin 26.1 7 2026-09-22 +CPD-10838 InChIKey WYUIWKFIFOJVKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10839 SMILE CC1=CC(Cl)=C(Cl)[C@H](O)[C@@H]1O C7H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10839 InChI InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1 C7H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10839 InChIKey HAEZWMIMFXBBFL-RQJHMYQMSA-N Marvin 26.1 7 2026-09-22 +CPD-1084 SMILE CC(=C)C1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-1084 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-1084 InChIKey RUMOYJJNUMEFDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10840 SMILE Cc1cc(Cl)c(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10840 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10840 InChIKey VKCSWICBDWFLLJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10841 SMILE C\C(=C\C(\Cl)=C(\Cl)C([O-])=O)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10841 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)2-4(8)5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b3-2-,5-4- C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10841 InChIKey CSFMAYVOTFCDTC-LDIADDGTSA-L Marvin 26.1 7 2026-09-22 +CPD-10842 SMILE CC1=C\C(OC1=O)=C(\Cl)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10842 InChI InChI=1S/C7H5ClO4/c1-3-2-4(12-7(3)11)5(8)6(9)10/h2H,1H3,(H,9,10)/p-1/b5-4- C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10842 InChIKey XYOSONPHVWTSJL-PLNGDYQASA-M Marvin 26.1 7 2026-09-22 +CPD-10843 SMILE C\C(=C\C(=O)C(Cl)C([O-])=O)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10843 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)2-4(9)5(8)7(12)13/h2,5H,1H3,(H,10,11)(H,12,13)/p-2/b3-2- C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10843 InChIKey MSSBQQMQTYJNHE-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +CPD-10844 SMILE CC(C([O-])=O)C(=O)\C=C(\Cl)C([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10844 InChI InChI=1S/C7H7ClO5/c1-3(6(10)11)5(9)2-4(8)7(12)13/h2-3H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10844 InChIKey KECVAQLNZFMLLN-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +CPD-10845 SMILE C\C(C([O-])=O)=C(/Cl)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10845 InChI InChI=1S/C7H7ClO5/c1-3(7(12)13)6(8)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10845 InChIKey YXWGPDFKFBYCFE-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-22 +CPD-10846 SMILE C\C(=C(/Cl)C([O-])=O)C(=O)CC([O-])=O C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10846 InChI InChI=1S/C7H7ClO5/c1-3(6(8)7(12)13)4(9)2-5(10)11/h2H2,1H3,(H,10,11)(H,12,13)/p-2/b6-3+ C7H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-10846 InChIKey DIVQZDMOIKAXFC-ZZXKWVIFSA-L Marvin 26.1 7 2026-09-22 +CPD-10847 SMILE C\C(C([O-])=O)=C1/OC(=O)C(Cl)=C1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10847 InChI InChI=1S/C7H5ClO4/c1-3(6(9)10)5-2-4(8)7(11)12-5/h2H,1H3,(H,9,10)/p-1/b5-3+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10847 InChIKey KPWMDCDICLSMLX-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +CPD-10848 SMILE CC1=C(Cl)C(=O)O\C1=C\C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10848 InChI InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10848 InChIKey QSJKYXQBAJXGNN-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +CPD-10849 SMILE CC1=C(Cl)\C(OC1=O)=C/C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10849 InChI InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/p-1/b4-2+ C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10849 InChIKey OYEYSZZDZDSDCR-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +CPD-1085 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1085 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1085 InChIKey BHQCQFFYRZLCQQ-KRHHAYMPSA-M Marvin 26.1 7 2026-09-22 +CPD-10850 SMILE CC1=C(Cl)C(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10850 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10850 InChIKey LQQCBKRSWIGKFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10851 SMILE CC1=C(Cl)C(=O)OC1C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10851 InChI InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10851 InChIKey SZWLKMNDJDVAHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10852 SMILE C\C(C([O-])=O)=C(/Cl)\C=C(\Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10852 InChI InChI=1S/C7H6Cl2O4/c1-3(6(10)11)4(8)2-5(9)7(12)13/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-3+,5-2+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10852 InChIKey NWPNKOYCKBKKCL-JWVZGZSZSA-L Marvin 26.1 7 2026-09-22 +CPD-10853 SMILE C\C(\C=C(\Cl)C([O-])=O)=C(/Cl)C([O-])=O C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10853 InChI InChI=1S/C7H6Cl2O4/c1-3(5(9)7(12)13)2-4(8)6(10)11/h2H,1H3,(H,10,11)(H,12,13)/p-2/b4-2+,5-3+ C7H4Cl2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-10853 InChIKey VZTAXNZJLYAMBI-ZUVMSYQZSA-L Marvin 26.1 7 2026-09-22 +CPD-10854 SMILE Cc1c(Cl)cc(Cl)c(O)c1O C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10854 InChI InChI=1S/C7H6Cl2O2/c1-3-4(8)2-5(9)7(11)6(3)10/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10854 InChIKey WHZYTTYRNXQNQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10855 SMILE Cc1cc(Cl)c(O)c(O)c1Cl C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10855 InChI InChI=1S/C7H6Cl2O2/c1-3-2-4(8)6(10)7(11)5(3)9/h2,10-11H,1H3 C7H6Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-10855 InChIKey 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InChI=1S/C7H6Cl2O4/c1-7(4(9)5(10)11)2-3(8)6(12)13-7/h2,4H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-10861 InChIKey OWFNQSUVNYAOKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10862 SMILE Oc1ccc(CC([O-])=O)cc1Cl C8H6ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10862 InChI InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/p-1 C8H6ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-10862 InChIKey IYTUKSIOQKTZEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10864 SMILE Oc1cccc(Cl)c1Cl C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +CPD-10864 InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H C6H4Cl2O 0 Marvin 26.1 7 2026-09-22 +CPD-10864 InChIKey UMPSXRYVXUPCOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10865 SMILE [O-]c1c(Cl)cccc1Cl C6H3Cl2O -1 Marvin 26.1 7 2026-09-22 +CPD-10865 InChI InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H/p-1 C6H3Cl2O -1 Marvin 26.1 7 2026-09-22 +CPD-10865 InChIKey HOLHYSJJBXSLMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-10866 SMILE Oc1ccccc1Cl C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10866 InChI InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10866 InChIKey ISPYQTSUDJAMAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10867 SMILE Oc1ccc(Cl)cc1Br C6H4BrClO 0 Marvin 26.1 7 2026-09-22 +CPD-10867 InChI InChI=1S/C6H4BrClO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H C6H4BrClO 0 Marvin 26.1 7 2026-09-22 +CPD-10867 InChIKey ZIYRDJLAJYTELF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10868 SMILE Oc1cccc(Cl)c1 C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10868 InChI InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10868 InChIKey HORNXRXVQWOLPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1087 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-1087 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-1087 InChIKey IOIZWEJGGCZDOL-RQDYSCIWSA-N Marvin 26.1 7 2026-09-22 +CPD-10870 SMILE Oc1ccc(Cl)cc1 C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10870 InChI InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H C6H5ClO 0 Marvin 26.1 7 2026-09-22 +CPD-10870 InChIKey WXNZTHHGJRFXKQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10876 SMILE Oc1cc(F)cc(Cl)c1O C6H4ClFO2 0 Marvin 26.1 7 2026-09-22 +CPD-10876 InChI InChI=1S/C6H4ClFO2/c7-4-1-3(8)2-5(9)6(4)10/h1-2,9-10H C6H4ClFO2 0 Marvin 26.1 7 2026-09-22 +CPD-10876 InChIKey IQLRXFKHHUGYDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10877 SMILE Oc1c(O)c(Cl)ccc1F C6H4ClFO2 0 Marvin 26.1 7 2026-09-22 +CPD-10877 InChI InChI=1S/C6H4ClFO2/c7-3-1-2-4(8)6(10)5(3)9/h1-2,9-10H C6H4ClFO2 0 Marvin 26.1 7 2026-09-22 +CPD-10877 InChIKey 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InChI=1S/C6H4ClFO4/c7-4(6(11)12)1-3(8)2-5(9)10/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-22 +CPD-10880 InChIKey LIBQKSZWDVZWAH-DXLKSGPOSA-L Marvin 26.1 7 2026-09-22 +CPD-10881 SMILE [O-]C(=O)C(\F)=C/C=C(/Cl)C([O-])=O C6H2ClFO4 -2 Marvin 26.1 7 2026-09-22 +CPD-10881 InChI InChI=1S/C6H4ClFO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-22 +CPD-10881 InChIKey AUZQKGNNVCTGOX-ZPUQHVIOSA-L Marvin 26.1 7 2026-09-22 +CPD-10882 SMILE [O-]C(=O)\C=C(\Cl)/C=C(/F)C([O-])=O C6H2ClFO4 -2 Marvin 26.1 7 2026-09-22 +CPD-10882 InChI InChI=1S/C6H4ClFO4/c7-3(2-5(9)10)1-4(8)6(11)12/h1-2H,(H,9,10)(H,11,12)/p-2/b3-2+,4-1+ C6H2ClFO4 -2 Marvin 26.1 7 2026-09-22 +CPD-10882 InChIKey JPKUBNZBYDXTAQ-DXLKSGPOSA-L Marvin 26.1 7 2026-09-22 +CPD-10883 SMILE [O-]C(=O)[C@H](F)[C@@H]1OC(=O)C=C1 C6H4FO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10883 InChI InChI=1S/C6H5FO4/c7-5(6(9)10)3-1-2-4(8)11-3/h1-3,5H,(H,9,10)/p-1/t3-,5-/m1/s1 C6H4FO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10883 InChIKey YVULEJQYAMRENW-NQXXGFSBSA-M Marvin 26.1 7 2026-09-22 +CPD-10884 SMILE [O-]C(=O)C[C@]1(F)OC(=O)C(Cl)=C1 C6H3ClFO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10884 InChI InChI=1S/C6H4ClFO4/c7-3-1-6(8,2-4(9)10)12-5(3)11/h1H,2H2,(H,9,10)/p-1/t6-/m1/s1 C6H3ClFO4 -1 Marvin 26.1 7 2026-09-22 +CPD-10884 InChIKey BBAKTVCTZKYZGA-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 +CPD-10887 SMILE [NH2+]=C1C2=C(CCCC2)Nc2ccccc12 C13H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-10887 InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)/p+1 C13H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-10887 InChIKey YLJREFDVOIBQDA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-10888 SMILE Cc1ccc(O)cc1C C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-10888 InChI InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-10888 InChIKey YCOXTKKNXUZSKD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-10889 SMILE CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O C20H23ClN3O 1 Marvin 26.1 7 2026-09-22 +CPD-10889 InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)/p+1 C20H23ClN3O 1 Marvin 26.1 7 2026-09-22 +CPD-10889 InChIKey OVCDSSHSILBFBN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-1089 SMILE CC(=C)[C@@H]1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-1089 InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-1089 InChIKey ULDHMXUKGWMISQ-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD-10890 SMILE C[NH+](C)CCOC(c1ccccc1)c1ccccc1 C17H22NO 1 Marvin 26.1 7 2026-09-22 +CPD-10890 InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3/p+1 C17H22NO 1 Marvin 26.1 7 2026-09-22 +CPD-10890 InChIKey ZZVUWRFHKOJYTH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-10891 SMILE CC1=C(C(=[NH2+])NC(=[NH2+])N1)c1ccc(Cl)c(Cl)c1 C11H12Cl2N4 2 Marvin 26.1 7 2026-09-22 +CPD-10891 InChI InChI=1S/C11H10Cl2N4/c1-5-9(10(14)17-11(15)16-5)6-2-3-7(12)8(13)4-6/h2-4H,1H3,(H4,14,15,16,17)/p+2 C11H12Cl2N4 2 Marvin 26.1 7 2026-09-22 +CPD-10891 InChIKey VQJHOPSWBGJHQS-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-10893 SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +CPD-10893 InChI InChI=1S/C15H10O16S3/c16-8-3-6(1-2-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +CPD-10893 InChIKey OHGDJKUWKHBWFH-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-10894 SMILE [O-]c1cc(OS([O-])(=O)=O)cc2OC(=C(OS([O-])(=O)=O)C(=O)c12)c1ccc(OS([O-])(=O)=O)c(OS([O-])(=O)=O)c1 C15H5O19S4 -5 Marvin 26.1 7 2026-09-22 +CPD-10894 InChI 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-3 Marvin 26.1 7 2026-09-22 +CPD-1111 InChIKey DPJKHFICSGCNIR-HRENORGGSA-K Marvin 26.1 7 2026-09-22 +CPD-1112 SMILE Cc1[nH+]cc(CO)c(C([O-])=O)c1[O-] C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-1112 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-1112 InChIKey HXACOUQIXZGNBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-1113 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C17H28NO17PR2 0 Marvin 26.1 7 2026-09-22 +CPD-1114 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-1114 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-1114 InChIKey QXKAIJAYHKCRRA-JJYYJPOSSA-M Marvin 26.1 7 2026-09-22 +CPD-1115 SMILE OC(COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12PR -1 Marvin 26.1 7 2026-09-22 +CPD-1116 SMILE C[C@@H](O)CC(=O)O[C@H](C)CC([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1116 InChI InChI=1S/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6-/m1/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1116 InChIKey RILHUWWTCSDPAN-PHDIDXHHSA-M Marvin 26.1 7 2026-09-22 +CPD-11169 SMILE [O-]C(=O)C(=O)\C=C/CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11169 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1- C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11169 InChIKey SPEALOOYOUHCOT-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +CPD-1117 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-1117 InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3-,4+/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-1117 InChIKey QXKAIJAYHKCRRA-YVZJFKFKSA-M Marvin 26.1 7 2026-09-22 +CPD-11172 SMILE [NH3+]\C(=C\C=C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-11172 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h2-3H,1,6H2,(H,7,8)/b4-3+ C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-11172 InChIKey WLGYAHUXLJQXLC-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +CPD-1118 SMILE Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C([O-])=O C14H9O9 -1 Marvin 26.1 7 2026-09-22 +CPD-1118 InChI InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)/p-1 C14H9O9 -1 Marvin 26.1 7 2026-09-22 +CPD-1118 InChIKey COVFEVWNJUOYRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-1119 SMILE OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC([*])=O)C([O-])=O C10H15NO9R -1 Marvin 26.1 7 2026-09-22 +CPD-112 SMILE Cc1cccc(O)c1 C7H8O 0 Marvin 26.1 7 2026-09-22 +CPD-112 InChI InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 C7H8O 0 Marvin 26.1 7 2026-09-22 +CPD-112 InChIKey RLSSMJSEOOYNOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11209 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)N1CCOCC1)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C14H19N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-11209 InChI InChI=1S/C14H20N6O8P/c15-14-17-11-8(12(23)18-14)16-6-20(11)13-10(22)9(21)7(28-13)5-27-29(24,25)19-1-3-26-4-2-19/h6-7,9-10,13,21-22H,1-5H2,(H3-,15,17,18,23,24,25)/q-1/p-1/t7-,9-,10-,13-/m1/s1 C14H19N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-11209 InChIKey FQMPWBOBYKGCPQ-QYVSTXNMSA-M Marvin 26.1 7 2026-09-22 +CPD-1121 SMILE O[C@H]1[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@@H]1O C6H10O8P -1 Marvin 26.1 7 2026-09-22 +CPD-1121 InChI InChI=1S/C6H11O8P/c7-1-2(8)4(10)6-5(3(1)9)13-15(11,12)14-6/h1-10H,(H,11,12)/p-1/t1-,2-,3+,4+,5-,6+/m0/s1 C6H10O8P -1 Marvin 26.1 7 2026-09-22 +CPD-1121 InChIKey SXHMVNXROAUURW-FTYOSCRSSA-M Marvin 26.1 7 2026-09-22 +CPD-11210 SMILE O\C(=C/C=C/C(Cl)=O)C([O-])=O C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11210 InChI InChI=1S/C6H5ClO4/c7-5(9)3-1-2-4(8)6(10)11/h1-3,8H,(H,10,11)/p-1/b3-1+,4-2- C6H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11210 InChIKey CYWRXIILQMXSGY-TZFCGSKZSA-M Marvin 26.1 7 2026-09-22 +CPD-11211 SMILE [NH3+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +CPD-11211 InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m1/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +CPD-11211 InChIKey XUIIKFGFIJCVMT-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +CPD-11213 SMILE [O-]C(=O)c1ccc(Br)cc1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11213 InChI InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11213 InChIKey TUXYZHVUPGXXQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11214 SMILE [O-]C(=O)c1ccc(I)cc1 C7H4IO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11214 InChI InChI=1S/C7H5IO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11214 InChIKey GHICCUXQJBDNRN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11218 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Br)cc1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11218 InChI InChI=1S/C28H39BrN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34BrN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11218 InChIKey ZOGDCJZPJVBGQV-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-11219 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(I)cc1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11219 InChI InChI=1S/C28H39IN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34IN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11219 InChIKey AVVQLFMXWCHRDZ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-11220 SMILE O[C@H]1C=C(C=C(Cl)[C@H]1O)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11220 InChI InChI=1S/C7H7ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,5-6,9-10H,(H,11,12)/p-1/t5-,6+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11220 InChIKey GNYUNLRRAAQENB-NTSWFWBYSA-M Marvin 26.1 7 2026-09-22 +CPD-11221 SMILE O[C@H]1C=CC(=C[C@]1(O)Cl)C([O-])=O C7H6ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11221 InChI InChI=1S/C7H7ClO4/c8-7(12)3-4(6(10)11)1-2-5(7)9/h1-3,5,9,12H,(H,10,11)/p-1/t5-,7+/m0/s1 C7H6ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11221 InChIKey XEMKTGYOKZODKM-CAHLUQPWSA-M Marvin 26.1 7 2026-09-22 +CPD-11222 SMILE Oc1cc(cc(Cl)c1O)C([O-])=O C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11222 InChI InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)/p-1 C7H4ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11222 InChIKey GGUNECQLDCNDDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11223 SMILE O\C(=C/C(=C\C(Cl)=O)/C([O-])=O)C([O-])=O C7H3ClO6 -2 Marvin 26.1 7 2026-09-22 +CPD-11223 InChI InChI=1S/C7H5ClO6/c8-5(10)2-3(6(11)12)1-4(9)7(13)14/h1-2,9H,(H,11,12)(H,13,14)/p-2/b3-2+,4-1- C7H3ClO6 -2 Marvin 26.1 7 2026-09-22 +CPD-11223 InChIKey RCOPGPSOOZZYBB-NAOWAUKJSA-L Marvin 26.1 7 2026-09-22 +CPD-11224 SMILE [O-]C(=O)c1ccc(Cl)c(Cl)c1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11224 InChI InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)/p-1 C7H3Cl2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11224 InChIKey VPHHJAOJUJHJKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11225 SMILE O[C@H]1C=C(C=C(Cl)[C@]1(O)Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11225 InChI InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/p-1/t5-,7+/m0/s1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11225 InChIKey PJTLPFXCDNXXNB-CAHLUQPWSA-M Marvin 26.1 7 2026-09-22 +CPD-11226 SMILE [O-]C(=O)CN=C([O-])Cc1c[nH]c2ccccc12 C12H10N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11226 InChI InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)/p-2 C12H10N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11226 InChIKey YDXXLJMIHMIOIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11227 SMILE CC[C@H](C)[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C16H18N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11227 InChI InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/p-2/t10-,15-/m0/s1 C16H18N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11227 InChIKey WPTUQMUCTTVOFW-BONVTDFDSA-L Marvin 26.1 7 2026-09-22 +CPD-11228 SMILE CSCC[C@H](N=C([O-])Cc1c[nH]c2ccccc12)C([O-])=O C15H16N2O3S -2 Marvin 26.1 7 2026-09-22 +CPD-11228 InChI InChI=1S/C15H18N2O3S/c1-21-7-6-13(15(19)20)17-14(18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,16H,6-8H2,1H3,(H,17,18)(H,19,20)/p-2/t13-/m0/s1 C15H16N2O3S -2 Marvin 26.1 7 2026-09-22 +CPD-11228 InChIKey YPMYDSHISNOZST-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +CPD-11229 SMILE Oc1ccc(C[C@H](N=C([O-])Cc2c[nH]c3ccccc23)C([O-])=O)cc1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11229 InChI InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-2/t17-/m0/s1 C19H16N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11229 InChIKey HLBLLQMXYYYBLN-KRWDZBQOSA-L Marvin 26.1 7 2026-09-22 +CPD-11230 SMILE [O-]C(Cc1c[nH]c2ccccc12)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C21H17N3O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11230 InChI InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)/p-2/t19-/m0/s1 C21H17N3O3 -2 Marvin 26.1 7 2026-09-22 +CPD-11230 InChIKey FOSPCYZZRVNHJS-IBGZPJMESA-L Marvin 26.1 7 2026-09-22 +CPD-11231 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)Cc1c[nH]c2ccccc12 C15H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11231 InChI InChI=1S/C15H16N2O3/c18-14(17-7-3-6-13(17)15(19)20)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16H,3,6-8H2,(H,19,20)/p-1/t13-/m0/s1 C15H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11231 InChIKey STGVBTJKCSSKNP-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +CPD-11232 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11232 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14+,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11232 InChIKey IBZYPBGPOGJMBF-QRHMYKSGSA-L Marvin 26.1 7 2026-09-22 +CPD-11233 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11233 InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12-,13-,16+/m1/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11233 InChIKey LZPFFKBGBPBJAW-JSIGFUFCSA-L Marvin 26.1 7 2026-09-22 +CPD-11234 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC(CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11234 InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13-,14-,15?/m1/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11234 InChIKey BDUIIOHQSYPXRT-PILYFBEJSA-L Marvin 26.1 7 2026-09-22 +CPD-11235 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11235 InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17-,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11235 InChIKey BYYWRCJZFSTRMQ-WSKZCNLGSA-L Marvin 26.1 7 2026-09-22 +CPD-11237 SMILE Cc1cc(N)c(N)cc1C C8H12N2 0 Marvin 26.1 7 2026-09-22 +CPD-11237 InChI InChI=1S/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3 C8H12N2 0 Marvin 26.1 7 2026-09-22 +CPD-11237 InChIKey XSZYBMMYQCYIPC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11238 SMILE [O-]C(=O)c1ccccc1Br C7H4BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11238 InChI InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11238 InChIKey XRXMNWGCKISMOH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11239 SMILE [O-]C(=O)c1ccccc1I C7H4IO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11239 InChI InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4IO2 -1 Marvin 26.1 7 2026-09-22 +CPD-11239 InChIKey CJNZAXGUTKBIHP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-1124 SMILE [O-]S(=O)(=O)NC1CCCCC1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-1124 InChI InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)/p-1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-1124 InChIKey HCAJEUSONLESMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11241 SMILE OC1O[C@@H]([C@H](O[C@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11241 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12+/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11241 InChIKey LLVVMXFNKAHVEZ-GAWNPARCSA-L Marvin 26.1 7 2026-09-22 +CPD-11242 SMILE OC1O[C@@H]([C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11242 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11242 InChIKey LLVVMXFNKAHVEZ-HFKJOTJWSA-L Marvin 26.1 7 2026-09-22 +CPD-11244 SMILE O[C@H]1C=C(O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)[C@@H]1O)C([O-])=O C18H20O18R -3 Marvin 26.1 7 2026-09-22 +CPD-11245 SMILE Cc1cc(O)cc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11245 InChI InChI=1S/C8H8O4/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11245 InChIKey ZBVPYEQOYJWSJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11246 SMILE Oc1cc(Br)c(O)c(c1)C([O-])=O C7H4BrO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11246 InChI InChI=1S/C7H5BrO4/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2,9-10H,(H,11,12)/p-1 C7H4BrO4 -1 Marvin 26.1 7 2026-09-22 +CPD-11246 InChIKey WTYVTVJKIOALFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11247 SMILE CC(C)c1cc(O)cc(C([O-])=O)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11247 InChI InChI=1S/C10H12O4/c1-5(2)7-3-6(11)4-8(9(7)12)10(13)14/h3-5,11-12H,1-2H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11247 InChIKey FHPCGYNCGHQRJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11248 SMILE COc1c(Cl)ccc(Cl)c1C([O-])=O C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11248 InChI InChI=1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11248 InChIKey IWEDIXLBFLAXBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11249 SMILE C\C(=C\C(=O)CC(=O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11249 InChI InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2- C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11249 InChIKey FLEYITPUELIUDL-RQOWECAXSA-L Marvin 26.1 7 2026-09-22 +CPD-1125 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H27NO11 0 Marvin 26.1 7 2026-09-22 +CPD-1125 InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 C20H27NO11 0 Marvin 26.1 7 2026-09-22 +CPD-1125 InChIKey XUCIJNAGGSZNQT-JHSLDZJXSA-N Marvin 26.1 7 2026-09-22 +CPD-11250 SMILE CC\C(=C\C(=O)CC(=O)C([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11250 InChI InChI=1S/C9H10O6/c1-2-5(8(12)13)3-6(10)4-7(11)9(14)15/h3H,2,4H2,1H3,(H,12,13)(H,14,15)/p-2/b5-3- C9H8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11250 InChIKey VRLHGZHTLMTMPK-HYXAFXHYSA-L Marvin 26.1 7 2026-09-22 +CPD-11251 SMILE [O-]C(=O)C(=O)CC(=O)\C=C(\Br)C([O-])=O C7H3BrO6 -2 Marvin 26.1 7 2026-09-22 +CPD-11251 InChI InChI=1S/C7H5BrO6/c8-4(6(11)12)1-3(9)2-5(10)7(13)14/h1H,2H2,(H,11,12)(H,13,14)/p-2/b4-1+ C7H3BrO6 -2 Marvin 26.1 7 2026-09-22 +CPD-11251 InChIKey GOKHGEBINCHEQO-DAFODLJHSA-L Marvin 26.1 7 2026-09-22 +CPD-11253 SMILE OCC\C=C/C[C@@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11253 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10-/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11253 InChIKey RZGFUGXQKMEMOO-BSANDHCLSA-M Marvin 26.1 7 2026-09-22 +CPD-11256 SMILE CC(OS([O-])(=O)=O)\C=C/CC1C(CC([O-])=O)CCC1=O C12H16O7S -2 Marvin 26.1 7 2026-09-22 +CPD-11256 InChI InChI=1S/C12H18O7S/c1-8(19-20(16,17)18)3-2-4-10-9(7-12(14)15)5-6-11(10)13/h2-3,8-10H,4-7H2,1H3,(H,14,15)(H,16,17,18)/p-2/b3-2- C12H16O7S -2 Marvin 26.1 7 2026-09-22 +CPD-11256 InChIKey XOANNBHPTKIFSM-IHWYPQMZSA-L Marvin 26.1 7 2026-09-22 +CPD-11259 SMILE CC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11259 InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13+,14-,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-11259 InChIKey IBZYPBGPOGJMBF-QPERPISQSA-L Marvin 26.1 7 2026-09-22 +CPD-1126 SMILE [O-]C(=O)C[C@H](NC=[NH2+])C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1126 InChI InChI=1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1126 InChIKey XTPIFIMCFHNJOH-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-11260 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=O)CCC1=O C12H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11260 InChI InChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2,(H,15,16)/p-1/b2-1-/t9-,10+/m1/s1 C12H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11260 InChIKey RZGFUGXQKMEMOO-SZXTZRQCSA-M Marvin 26.1 7 2026-09-22 +CPD-11268 SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCCN=C(C)[O-] C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-11268 InChI InChI=1S/C14H30N4O2/c1-13(19)17-11-5-9-15-7-3-4-8-16-10-6-12-18-14(2)20/h15-16H,3-12H2,1-2H3,(H,17,19)(H,18,20)/p+1 C14H31N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-11268 InChIKey NPDTUDWGJMBVEP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-1127 SMILE CC(O)C(=O)C1=N[C-]2C([O-])=[NH+]C([O-])=NC2=[NH+]C1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1127 InChI InChI=1S/C9H9N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h3,14H,2H2,1H3,(H2,10,12,13,16,17)/q-1 C9H9N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1127 InChIKey MTWGPTHRXDZISB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11271 SMILE CC(O)=NCCC[NH2+]CCCC=O C9H19N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11271 InChI InChI=1S/C9H18N2O2/c1-9(13)11-7-4-6-10-5-2-3-8-12/h8,10H,2-7H2,1H3,(H,11,13)/p+1 C9H19N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11271 InChIKey VYYITLJUFOHZTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-1128 SMILE OC1CN=C(C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-1128 InChI 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InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10,12-13H,2,5-9H2,1,3-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-11415 InChIKey SLTLKLCDQWGISZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11419 SMILE OC1O[C@@]2(CCC(=O)c3cc(ccc23)C([O-])=O)[C@@H](O)[C@H]1O C14H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11419 InChI InChI=1S/C14H14O7/c15-9-3-4-14(11(17)10(16)13(20)21-14)8-2-1-6(12(18)19)5-7(8)9/h1-2,5,10-11,13,16-17,20H,3-4H2,(H,18,19)/p-1/t10-,11+,13?,14-/m1/s1 C14H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11419 InChIKey BAUPPZJHTWBQAS-ZZWXXDIBSA-M Marvin 26.1 7 2026-09-22 +CPD-1142 SMILE OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-1142 InChI InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-1142 InChIKey NGFMICBWJRZIBI-UJPOAAIJSA-N Marvin 26.1 7 2026-09-22 +CPD-11420 SMILE Oc1ccc(O)c2cc(ccc12)C([O-])=O C11H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11420 InChI InChI=1S/C11H8O4/c12-9-3-4-10(13)8-5-6(11(14)15)1-2-7(8)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11420 InChIKey HVZYIHBMRFYBRI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11421 SMILE C\C1=C/CC(C)(C)\C=C\C(=O)\C(C)=C\CC1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-11421 InChI InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-11421 InChIKey GIHNTRQPEMKFKO-SKTNYSRSSA-N Marvin 26.1 7 2026-09-22 +CPD-11422 SMILE C\C1=C/CC(C)(C)\C=C\C(O)\C(C)=C\CC1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-11422 InChI InChI=1S/C15H24O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-11422 InChIKey NLCQRJBYGGWZRQ-SKTNYSRSSA-N Marvin 26.1 7 2026-09-22 +CPD-11423 SMILE CC(C)=CCC\C(C)=C\CC\C(CO)=C\CC\C(C)=C\CO C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-11423 InChI 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InChI=1S/C52H76O14/c1-33(19-13-21-35(3)23-15-25-37(5)27-29-41(51(7,8)61)65-49-47(59)45(57)43(55)39(31-53)63-49)17-11-12-18-34(2)20-14-22-36(4)24-16-26-38(6)28-30-42(52(9,10)62)66-50-48(60)46(58)44(56)40(32-54)64-50/h11-30,39-50,53-62H,31-32H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,33-17+,34-18+,35-21+,36-22+,37-25+,38-26+/t39-,40-,41+,42+,43-,44-,45+,46+,47-,48-,49?,50?/m0/s1 C52H76O14 0 Marvin 26.1 7 2026-09-22 +CPD-11455 InChIKey JILJATPHTFGSNK-KOHHWZSTSA-N Marvin 26.1 7 2026-09-22 +CPD-11456 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C)c(C)c1C C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-11456 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-11456 InChIKey OBKAGPREMGURQY-GEWAIPMNSA-N Marvin 26.1 7 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C\C(\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11460 InChI InChI=1S/C40H46O2/c1-28(16-12-18-30(3)20-23-37-25-22-32(5)33(6)34(37)7)14-10-11-15-29(2)17-13-19-31(4)21-24-38-26-27-39(40(41)42)36(9)35(38)8/h10-27H,1-9H3,(H,41,42)/p-1/b11-10+,16-12+,17-13+,23-20+,24-21+,28-14+,29-15+,30-18+,31-19+ C40H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11460 InChIKey YIQWJSYFQYIIKG-OOJPSBAISA-M Marvin 26.1 7 2026-09-22 +CPD-11461 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(CO)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11461 InChI InChI=1S/C40H46O3/c1-28(15-11-17-30(3)19-21-36-23-24-38(27-41)33(6)32(36)5)13-9-10-14-29(2)16-12-18-31(4)20-22-37-25-26-39(40(42)43)35(8)34(37)7/h9-26,41H,27H2,1-8H3,(H,42,43)/p-1/b10-9+,15-11+,16-12+,21-19+,22-20+,28-13+,29-14+,30-17+,31-18+ C40H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11461 InChIKey QELCRTHCYSTRJW-GQHZKSQNSA-M Marvin 26.1 7 2026-09-22 +CPD-11462 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(C([O-])=O)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1ccc(C([O-])=O)c(C)c1C C40H42O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11462 InChI InChI=1S/C40H44O4/c1-27(15-11-17-29(3)19-21-35-23-25-37(39(41)42)33(7)31(35)5)13-9-10-14-28(2)16-12-18-30(4)20-22-36-24-26-38(40(43)44)34(8)32(36)6/h9-26H,1-8H3,(H,41,42)(H,43,44)/p-2/b10-9+,15-11+,16-12+,21-19+,22-20+,27-13+,28-14+,29-17+,30-18+ C40H42O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11462 InChIKey BFYXFUUHZKWAJW-TUOVYMBRSA-L Marvin 26.1 7 2026-09-22 +CPD-11463 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C40H60O 0 Marvin 26.1 7 2026-09-22 +CPD-11463 InChI InChI=1S/C40H60O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,19-21,23-28,30,41H,13,17-18,22,29,31-32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H60O 0 Marvin 26.1 7 2026-09-22 +CPD-11463 InChIKey RFXBQLOSFSXIMN-URMRDFKVSA-N Marvin 26.1 7 2026-09-22 +CPD-11464 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)\C=C\CC(C)(C)O C40H58O 0 Marvin 26.1 7 2026-09-22 +CPD-11464 InChI InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-16,18-21,23-28,30-31,41H,13,17,22,29,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H58O 0 Marvin 26.1 7 2026-09-22 +CPD-11464 InChIKey BOBVKJDRXNXDQH-XMHGMLAKSA-N Marvin 26.1 7 2026-09-22 +CPD-11465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-11465 InChI InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-11465 InChIKey YXTRGWPAUSOLAD-HMSUWCNJSA-N Marvin 26.1 7 2026-09-22 +CPD-11466 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-11466 InChI InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-11466 InChIKey ZQFURSYWJPLAJR-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +CPD-11467 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-11467 InChI InChI=1S/C41H62O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-15,17,19-25,27-29,31,42H,16,18,26,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-11467 InChIKey RCMFBNYLAQKETI-NMLMZKLPSA-N Marvin 26.1 7 2026-09-22 +CPD-11468 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O 0 Marvin 26.1 7 2026-09-22 +CPD-11468 InChI InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H60O 0 Marvin 26.1 7 2026-09-22 +CPD-11468 InChIKey FJOCMTHZSURUFA-AXYGSFPTSA-N Marvin 26.1 7 2026-09-22 +CPD-11469 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H62O 0 Marvin 26.1 7 2026-09-22 +CPD-11469 InChI InChI=1S/C41H62O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-17,20-22,24-29,31H,14,18-19,23,30,32-33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H62O 0 Marvin 26.1 7 2026-09-22 +CPD-11469 InChIKey MIGOOPOGJJIWQY-HVJWYBOCSA-N Marvin 26.1 7 2026-09-22 +CPD-11470 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O7 0 Marvin 26.1 7 2026-09-22 +CPD-11470 InChI InChI=1S/C46H66O7/c1-30(17-13-19-32(3)21-23-38-34(5)25-36(48)27-45(38,7)8)15-11-12-16-31(2)18-14-20-33(4)22-24-39-35(6)26-37(28-46(39,9)10)52-44-43(51)42(50)41(49)40(29-47)53-44/h11-24,36-37,40-44,47-51H,25-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t36-,37-,40-,41-,42+,43-,44-/m1/s1 C46H66O7 0 Marvin 26.1 7 2026-09-22 +CPD-11470 InChIKey BSWLTLQDCPLUPH-WSSMBQJOSA-N Marvin 26.1 7 2026-09-22 +CPD-11471 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C52H76O12 0 Marvin 26.1 7 2026-09-22 +CPD-11471 InChI InChI=1S/C52H76O12/c1-31(17-13-19-33(3)21-23-39-35(5)25-37(27-51(39,7)8)61-49-47(59)45(57)43(55)41(29-53)63-49)15-11-12-16-32(2)18-14-20-34(4)22-24-40-36(6)26-38(28-52(40,9)10)62-50-48(60)46(58)44(56)42(30-54)64-50/h11-24,37-38,41-50,53-60H,25-30H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,31-15+,32-16+,33-19+,34-20+/t37-,38-,41-,42+,43-,44+,45+,46-,47-,48+,49-,50+/m1/s1 C52H76O12 0 Marvin 26.1 7 2026-09-22 +CPD-11471 InChIKey DHNSFMNURMJEQV-FSGHLHLOSA-N Marvin 26.1 7 2026-09-22 +CPD-11472 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@H](CC1(C)C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C46H66O6 0 Marvin 26.1 7 2026-09-22 +CPD-11472 InChI InChI=1S/C46H66O6/c1-31(18-13-20-33(3)23-25-38-35(5)22-15-27-45(38,7)8)16-11-12-17-32(2)19-14-21-34(4)24-26-39-36(6)28-37(29-46(39,9)10)51-44-43(50)42(49)41(48)40(30-47)52-44/h11-14,16-21,23-26,37,40-44,47-50H,15,22,27-30H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,31-16+,32-17+,33-20+,34-21+/t37-,40-,41-,42+,43-,44?/m1/s1 C46H66O6 0 Marvin 26.1 7 2026-09-22 +CPD-11472 InChIKey ZHJIWERYMKQKHH-PQJRUUJVSA-N Marvin 26.1 7 2026-09-22 +CPD-11473 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H52O4 0 Marvin 26.1 7 2026-09-22 +CPD-11473 InChI InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+ C40H52O4 0 Marvin 26.1 7 2026-09-22 +CPD-11473 InChIKey MQZIGYBFDRPAKN-QISQUURKSA-N Marvin 26.1 7 2026-09-22 +CPD-11474 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +CPD-11474 InChI InChI=1S/C17H18N5O10P/c18-14-11-15(20-5-19-14)22(6-21-11)16-13(26)12(25)10(31-16)4-30-33(28,29)32-17(27)7-1-2-8(23)9(24)3-7/h1-3,5-6,10,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +CPD-11474 InChIKey YDVDHHNNOYDHLY-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +CPD-11476 SMILE [NH3+]CCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1 C14H25N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-11476 InChI InChI=1S/C14H23N3O3/c15-6-1-2-7-16-8-3-9-17-14(20)11-4-5-12(18)13(19)10-11/h4-5,10,16,18-19H,1-3,6-9,15H2,(H,17,20)/p+2 C14H25N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-11476 InChIKey IMDGSDQDBBVVDA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-11477 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)c1ccc(O)c(O)c1 C20H27N3O9 -2 Marvin 26.1 7 2026-09-22 +CPD-11477 InChI InChI=1S/C20H29N3O9/c24-14-5-4-13(10-15(14)25)18(29)23-9-3-7-21-6-1-2-8-22-16(26)11-20(32,19(30)31)12-17(27)28/h4-5,10,21,24-25,32H,1-3,6-9,11-12H2,(H,22,26)(H,23,29)(H,27,28)(H,30,31)/p-2 C20H27N3O9 -2 Marvin 26.1 7 2026-09-22 +CPD-11477 InChIKey FXIUYHSBLDKCJD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11479 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C13H24N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11479 InChI InChI=1S/C13H25N3O6/c14-4-3-6-15-5-1-2-7-16-10(17)8-13(22,12(20)21)9-11(18)19/h15,22H,1-9,14H2,(H,16,17)(H,18,19)(H,20,21)/p-1 C13H24N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11479 InChIKey JJVVKHQEFSESNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11480 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=[NH+]CCCC[NH2+]CCC[NH3+])C([O-])=O C20H44N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-11480 InChI InChI=1S/C20H42N6O5/c21-7-5-11-23-9-1-3-13-25-17(27)15-20(31,19(29)30)16-18(28)26-14-4-2-10-24-12-6-8-22/h23-24,31H,1-16,21-22H2,(H,25,27)(H,26,28)(H,29,30)/p+2 C20H44N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-11480 InChIKey TWSVXJTXJAEAHP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-11481 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O C27H46N6O8 0 Marvin 26.1 7 2026-09-22 +CPD-11481 InChI InChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40) C27H46N6O8 0 Marvin 26.1 7 2026-09-22 +CPD-11481 InChIKey WFTUITCRVHXYNE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11495 SMILE Oc1ccccc1CC([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11495 InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11495 InChIKey CCVYRRGZDBSHFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11496 SMILE COc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-11496 InChI InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-11496 InChIKey PFDUUKDQEHURQC-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-11497 SMILE COc1cc(ccc1O)[C@@H](O)CO C9H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11497 InChI InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1 C9H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11497 InChIKey FBWPWWWZWKPJFL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-11498 SMILE Oc1ccc(cc1Cl)C([O-])=O C7H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11498 InChI InChI=1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11498 InChIKey QGNLHMKIGMZKJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11499 SMILE Oc1cc(ccc1F)C([O-])=O C7H4FO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11499 InChI InChI=1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4FO3 -1 Marvin 26.1 7 2026-09-22 +CPD-11499 InChIKey QATKOZUHTGAWMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11500 SMILE [O-]C(=O)C(C[C@H]([NH2+][*])C([*])=O)C([O-])=O C6H6NO5R2 -1 Marvin 26.1 7 2026-09-22 +CPD-11501 SMILE CC1=C([*])C(=O)c2ccccc2C1=O C11H7O2R 0 Marvin 26.1 7 2026-09-22 +CPD-11504 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-11504 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-11504 InChIKey YOVSPTNQHMDJAG-QLFBSQMISA-N Marvin 26.1 7 2026-09-22 +CPD-11505 SMILE CCCCCc1cc(O)cc(O)c1 C11H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-11505 InChI InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3 C11H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-11505 InChIKey IRMPFYJSHJGOPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11506 SMILE CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C12H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-11506 InChI InChI=1S/C12H16O4/c1-2-3-4-5-9(13)6-11-7-10(14)8-12(15)16-11/h7-8,14H,2-6H2,1H3 C12H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-11506 InChIKey GHURLXDGHMZIGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11507 SMILE CCCCCC1=CC(O)=CC(=O)O1 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-11507 InChI InChI=1S/C10H14O3/c1-2-3-4-5-9-6-8(11)7-10(12)13-9/h6-7,11H,2-5H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-11507 InChIKey YIXLDRQOKWESBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11510 SMILE OC[C@H]1O[C@@H](OCC\C=C/C[C@@H]2[C@@H](CC([O-])=O)CCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C18H27O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11510 InChI InChI=1S/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1-/t10-,11-,13-,15-,16+,17-,18-/m1/s1 C18H27O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11510 InChIKey JFDNMLUPLXZXGV-RKAGECJXSA-M Marvin 26.1 7 2026-09-22 +CPD-11512 SMILE O[C@H]1[C@@H](O)c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H5O3R9 0 Marvin 26.1 7 2026-09-22 +CPD-11517 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11517 InChI InChI=1S/C39H64N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,23-26,28,32-34,38,50-51H,4,6-8,10-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11517 InChIKey JZIQDJLBFKTBAK-LLHOYASASA-I Marvin 26.1 7 2026-09-22 +CPD-11518 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11518 InChI InChI=1S/C39H62N7O18P3S/c1-4-5-9-13-26-25(15-16-27(26)47)12-10-7-6-8-11-14-30(49)68-20-19-41-29(48)17-18-42-37(52)34(51)39(2,3)22-61-67(58,59)64-66(56,57)60-21-28-33(63-65(53,54)55)32(50)38(62-28)46-24-45-31-35(40)43-23-44-36(31)46/h5,9,11,14,23-26,28,32-34,38,50-51H,4,6-8,10,12-13,15-22H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b9-5-,14-11+/t25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11518 InChIKey WDBPMRZYBZCIQE-DZXUBONNSA-I Marvin 26.1 7 2026-09-22 +CPD-11519 SMILE CC\C=C/C[C@H]1[C@@H](CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11519 InChI InChI=1S/C39H64N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-26,28,32-34,38,47,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,25-,26-,28+,32+,33+,34-,38+/m0/s1 C39H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11519 InChIKey PDDHCVXPABQISO-XJJFHSEKSA-I Marvin 26.1 7 2026-09-22 +CPD-11520 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11520 InChI InChI=1S/C39H62N7O19P3S/c1-4-5-7-12-26-24(13-14-27(26)48)10-8-6-9-11-25(47)19-30(50)69-18-17-41-29(49)15-16-42-37(53)34(52)39(2,3)21-62-68(59,60)65-67(57,58)61-20-28-33(64-66(54,55)56)32(51)38(63-28)46-23-45-31-35(40)43-22-44-36(31)46/h5,7,22-24,26,28,32-34,38,51-52H,4,6,8-21H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/b7-5-/t24-,26-,28+,32+,33+,34-,38+/m0/s1 C39H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11520 InChIKey YYCCMACTOAJGGW-OZVHGMPNSA-I Marvin 26.1 7 2026-09-22 +CPD-11521 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11521 InChI InChI=1S/C37H60N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,21-24,26,30-32,36,48-49H,4,6,8-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11521 InChIKey VWFUYQVGVAEVNH-WZGLBKMISA-I Marvin 26.1 7 2026-09-22 +CPD-11522 SMILE CC\C=C/C[C@H]1[C@@H](CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11522 InChI InChI=1S/C37H58N7O18P3S/c1-4-5-7-11-24-23(13-14-25(24)45)10-8-6-9-12-28(47)66-18-17-39-27(46)15-16-40-35(50)32(49)37(2,3)20-59-65(56,57)62-64(54,55)58-19-26-31(61-63(51,52)53)30(48)36(60-26)44-22-43-29-33(38)41-21-42-34(29)44/h5,7,9,12,21-24,26,30-32,36,48-49H,4,6,8,10-11,13-20H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b7-5-,12-9+/t23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11522 InChIKey IEENEQSEOWXDQK-DIOAFZBUSA-I Marvin 26.1 7 2026-09-22 +CPD-11523 SMILE CC\C=C/C[C@H]1[C@@H](CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11523 InChI InChI=1S/C37H60N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-24,26,30-32,36,45,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,23-,24-,26+,30+,31+,32-,36+/m0/s1 C37H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11523 InChIKey OMDQVIUYDJAWHX-QHZCMHFTSA-I Marvin 26.1 7 2026-09-22 +CPD-11524 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11524 InChI InChI=1S/C37H58N7O19P3S/c1-4-5-6-10-24-22(11-12-25(24)46)8-7-9-23(45)17-28(48)67-16-15-39-27(47)13-14-40-35(51)32(50)37(2,3)19-60-66(57,58)63-65(55,56)59-18-26-31(62-64(52,53)54)30(49)36(61-26)44-21-43-29-33(38)41-20-42-34(29)44/h5-6,20-22,24,26,30-32,36,49-50H,4,7-19H2,1-3H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/b6-5-/t22-,24-,26+,30+,31+,32-,36+/m0/s1 C37H53N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11524 InChIKey ADGIRVMSHGGGHU-AZVXSVFWSA-I Marvin 26.1 7 2026-09-22 +CPD-11525 SMILE CC\C=C/C[C@H]1[C@@H](CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11525 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-6,19-22,24,28-30,34,46-47H,4,7-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11525 InChIKey YYUZYSVPFVOYLB-RGUWMICCSA-I Marvin 26.1 7 2026-09-22 +CPD-11526 SMILE CC\C=C/C[C@H]1[C@@H](C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11526 InChI InChI=1S/C35H54N7O18P3S/c1-4-5-6-9-22-21(11-12-23(22)43)8-7-10-26(45)64-16-15-37-25(44)13-14-38-33(48)30(47)35(2,3)18-57-63(54,55)60-62(52,53)56-17-24-29(59-61(49,50)51)28(46)34(58-24)42-20-41-27-31(36)39-19-40-32(27)42/h5-7,10,19-22,24,28-30,34,46-47H,4,8-9,11-18H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b6-5-,10-7+/t21-,22-,24+,28+,29+,30-,34+/m0/s1 C35H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11526 InChIKey QSAQFDYWYNLXEC-GUQXGGMCSA-I Marvin 26.1 7 2026-09-22 +CPD-11527 SMILE CC\C=C/C[C@H]1[C@@H](C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11527 InChI InChI=1S/C35H56N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-22,24,28-30,34,43,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,21+,22+,24-,28-,29-,30+,34-/m1/s1 C35H51N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11527 InChIKey YUFHOTSRMDFGNS-GBYPGRTBSA-I Marvin 26.1 7 2026-09-22 +CPD-11528 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11528 InChI InChI=1S/C35H54N7O19P3S/c1-4-5-6-7-22-20(8-9-23(22)44)14-21(43)15-26(46)65-13-12-37-25(45)10-11-38-33(49)30(48)35(2,3)17-58-64(55,56)61-63(53,54)57-16-24-29(60-62(50,51)52)28(47)34(59-24)42-19-41-27-31(36)39-18-40-32(27)42/h5-6,18-20,22,24,28-30,34,47-48H,4,7-17H2,1-3H3,(H,37,45)(H,38,49)(H,53,54)(H,55,56)(H2,36,39,40)(H2,50,51,52)/p-5/b6-5-/t20-,22+,24-,28-,29-,30+,34-/m1/s1 C35H49N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11528 InChIKey QGJLCXXJEFRWHP-JQUKJZMASA-I Marvin 26.1 7 2026-09-22 +CPD-11529 SMILE CC\C=C/C[C@H]1[C@@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CCC1=O C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11529 InChI InChI=1S/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b6-5-/t19-,20+,22-,26-,27-,28+,32-/m1/s1 C33H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11529 InChIKey WQKKCPPNDKSAIU-CBGYDUJUSA-I Marvin 26.1 7 2026-09-22 +CPD-11530 SMILE COc1cc(CCC=O)ccc1O C10H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-11530 InChI InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-7,12H,2-3H2,1H3 C10H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-11530 InChIKey KIEATOGEYUWTSR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11533 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C C30H52O 0 Marvin 26.1 7 2026-09-22 +CPD-11533 InChI InChI=1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1 C30H52O 0 Marvin 26.1 7 2026-09-22 +CPD-11533 InChIKey BFNSRKHIVITRJP-VJBYBJRLSA-N Marvin 26.1 7 2026-09-22 +CPD-11534 SMILE CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-11534 InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-11534 InChIKey DQUHDYWUEKWRLN-HPUSYDDDSA-N Marvin 26.1 7 2026-09-22 +CPD-11536 SMILE C\C(C=C)=C/C=C/C(/C)=C/C=C1/C(C)=CCCC1(C)C C20H28 0 Marvin 26.1 7 2026-09-22 +CPD-11536 InChI InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14- C20H28 0 Marvin 26.1 7 2026-09-22 +CPD-11536 InChIKey FWNRILWHNGFAIN-OYUWDNMLSA-N Marvin 26.1 7 2026-09-22 +CPD-11540 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11540 InChI InChI=1S/C15H22N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,9+,10+,11+,12+,13+,14+/m0/s1 C15H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11540 InChIKey DDWGQQADOIMFOI-TYENRRDNSA-K Marvin 26.1 7 2026-09-22 +CPD-11541 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-11541 InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-11541 InChIKey WSPRAEIJBDUDRX-FBJXRMALSA-N Marvin 26.1 7 2026-09-22 +CPD-11549 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/c1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11549 InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b9-8-/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11549 InChIKey JVNVHNHITFVWIX-UZYBRBRXSA-I Marvin 26.1 7 2026-09-22 +CPD-11550 SMILE CC(Cc1ccc(O)c(O)c1)(NN)C([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11550 InChI InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/p-1/t10-/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11550 InChIKey TZFNLOMSOLWIDK-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-11551 SMILE [NH3+][C@@H](CC([O-])=NO)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11551 InChI InChI=1S/C4H8N2O4/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11551 InChIKey ZBYVTTSIVDYQSO-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-11552 SMILE Nc1c(O)cccc1C(=O)CC(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-11552 InChI InChI=1S/C10H9NO5/c11-9-5(2-1-3-6(9)12)7(13)4-8(14)10(15)16/h1-3,12H,4,11H2,(H,15,16)/p-1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-11552 InChIKey YCJNYHCCOXVYAF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11553 SMILE Cc1cc(O)cc(O)c1C1=CC([O-])=CC(=O)O1 C12H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11553 InChI InChI=1S/C12H10O5/c1-6-2-7(13)3-9(15)12(6)10-4-8(14)5-11(16)17-10/h2-5,13-15H,1H3/p-1 C12H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11553 InChIKey PNZHRLSVSIGZON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11554 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=CC([O-])=CC(=O)O1 C14H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11554 InChI InChI=1S/C14H12O6/c1-7-2-8(15)4-11(17)14(7)12(18)6-10-3-9(16)5-13(19)20-10/h2-5,15-17H,6H2,1H3/p-1 C14H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11554 InChIKey JIBVOQAUTOPGPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11555 SMILE CC1(O)CC(=O)c2c(CC3=CC([O-])=CC(=O)O3)cc(O)cc2O1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11555 InChI InChI=1S/C16H14O7/c1-16(21)7-12(19)15-8(2-9(17)5-13(15)23-16)3-11-4-10(18)6-14(20)22-11/h2,4-6,17-18,21H,3,7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11555 InChIKey WFNZGUNBSCUXFX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11556 SMILE Cc1cc(O)cc2OC(O)(CC3=CC([O-])=CC(=O)O3)CC(=O)c12 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11556 InChI InChI=1S/C16H14O7/c1-8-2-9(17)4-13-15(8)12(19)7-16(21,23-13)6-11-3-10(18)5-14(20)22-11/h2-5,17-18,21H,6-7H2,1H3/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11556 InChIKey PCNFFWATXFRKOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11557 SMILE COC1=CC(=O)OC(=C1)c1c(C)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C19H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-11557 InChI InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19-/m1/s1 C19H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-11557 InChIKey KFJNVVJUICKJEQ-LQDZTQBFSA-N Marvin 26.1 7 2026-09-22 +CPD-11558 SMILE CC(=O)CC1=CC(=O)c2c(C)cc([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1 C19H21O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11558 InChI InChI=1S/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/p-1/t12-,15-,16+,17-,19+/m1/s1 C19H21O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11558 InChIKey HKIKAXXIWJHWLY-ZIIYPAMZSA-M Marvin 26.1 7 2026-09-22 +CPD-11559 SMILE [O-]C(=O)C(Cc1ccccc1)Nc1c[nH]c2ccccc12 C17H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11559 InChI InChI=1S/C17H16N2O2/c20-17(21)15(10-12-6-2-1-3-7-12)19-16-11-18-14-9-5-4-8-13(14)16/h1-9,11,15,18-19H,10H2,(H,20,21)/p-1 C17H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11559 InChIKey SOJLVIBHLQRFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11560 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +CPD-11560 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +CPD-11560 InChIKey PZCFFCOJNXGTIM-KEQCZIJCSA-I Marvin 26.1 7 2026-09-22 +CPD-11561 SMILE 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InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-11641 InChIKey YUDPTGPSBJVHCN-YMILTQATSA-N Marvin 26.1 7 2026-09-22 +CPD-11642 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC2=O C20H24N4O18P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-11643 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C20H24N4O18P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-11647 SMILE [NH3+]CCCC[NH2+]CCCNCCC[NH3+] C10H29N4 3 Marvin 26.1 7 2026-09-22 +CPD-11647 InChI InChI=1S/C10H26N4/c11-5-1-2-7-13-9-4-10-14-8-3-6-12/h13-14H,1-12H2/p+3 C10H29N4 3 Marvin 26.1 7 2026-09-22 +CPD-11647 InChIKey DODDBCGMRAFLEB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD-11648 SMILE CC([O-])=NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H14N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11648 InChI InChI=1S/C11H15N3O6/c1-5(16)12-7-2-3-14(11(19)13-7)10-9(18)8(17)6(4-15)20-10/h2-3,6,8-10,15,17-18H,4H2,1H3,(H,12,13,16,19)/p-1/t6-,8-,9-,10-/m1/s1 C11H14N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11648 InChIKey NIDVTARKFBZMOT-PEBGCTIMSA-M Marvin 26.1 7 2026-09-22 +CPD-11650 SMILE O[C@H]1CO[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-11650 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-11650 InChIKey ILXHFXFPPZGENN-KLVWXMOXSA-L Marvin 26.1 7 2026-09-22 +CPD-11652 SMILE CC(C)C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11652 InChI InChI=1S/C27H46N7O18P3S/c1-14(2)9-15(35)26(40)56-8-7-29-17(36)5-6-30-24(39)21(38)27(3,4)11-49-55(46,47)52-54(44,45)48-10-16-20(51-53(41,42)43)19(37)25(50-16)34-13-33-18-22(28)31-12-32-23(18)34/h12-16,19-21,25,35,37-38H,5-11H2,1-4H3,(H,29,36)(H,30,39)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,19-,20-,21+,25-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11652 InChIKey CFNPCSNXESBNGR-LYALRYAQSA-I Marvin 26.1 7 2026-09-22 +CPD-11653 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-22 +CPD-11653 InChI InChI=1S/C112H208N3O42P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(125)147-84(66-60-54-48-42-35-29-23-17-11-5)74-96(127)151-106-98(115-92(123)73-83(65-59-53-47-41-34-28-22-16-10-4)146-93(124)67-61-55-49-43-36-30-24-18-12-6)107(143-79-89-101(130)105(150-95(126)72-82(119)64-58-52-46-40-33-27-21-15-9-3)97(108(148-89)157-159(138,139)140)114-91(122)71-81(118)63-57-51-45-39-32-26-20-14-8-2)149-90(104(106)156-158(135,136)137)80-144-111(109(131)132)76-87(100(129)102(153-111)86(121)77-116)152-112(110(133)134)75-85(120)99(128)103(154-112)88(78-117)155-160(141,142)145-70-69-113/h81-90,97-108,116-121,128-130H,7-80,113H2,1-6H3,(H,114,122)(H,115,123)(H,131,132)(H,133,134)(H,141,142)(H2,135,136,137)(H2,138,139,140)/p-8/t81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111+,112-/m1/s1 C112H200N3O42P3 -8 Marvin 26.1 7 2026-09-22 +CPD-11653 InChIKey GSHAAWZSAOJXLM-LKRCKAADSA-F Marvin 26.1 7 2026-09-22 +CPD-11654 SMILE C[C@@]12CN([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C=C(C1)C(=O)NC4=O)O3)C(=O)NC2=O C20H24N4O18P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-11655 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C37H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-11655 InChI InChI=1S/C37H54O3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38)27-36(40-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-11655 InChIKey SCPRZSDIZDIQOW-FRICUITQSA-N Marvin 26.1 7 2026-09-22 +CPD-11656 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C38H56O3 0 Marvin 26.1 7 2026-09-22 +CPD-11656 InChI InChI=1S/C38H56O3/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(39)27-37(41-9)38(35)40/h15,17,19,21,23,25,27H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H56O3 0 Marvin 26.1 7 2026-09-22 +CPD-11656 InChIKey RLVSEUWSBSQQOE-NSUIJKAQSA-N Marvin 26.1 7 2026-09-22 +CPD-11657 SMILE O[C@]1([*])[C@H]2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=C([*])C2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C18H18N4O18P3R4 -3 Marvin 26.1 7 2026-09-22 +CPD-11659 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C57H86O3 0 Marvin 26.1 7 2026-09-22 +CPD-11659 InChI InChI=1S/C57H86O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H86O3 0 Marvin 26.1 7 2026-09-22 +CPD-11659 InChIKey POYJNCVGTDCCPK-RDSVHMIISA-N Marvin 26.1 7 2026-09-22 +CPD-11660 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C58H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-11660 InChI InChI=1S/C58H88O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-11660 InChIKey DLBRMPAESNEOJM-RGIWONJESA-N Marvin 26.1 7 2026-09-22 +CPD-11661 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C52H78O3 0 Marvin 26.1 7 2026-09-22 +CPD-11661 InChI InChI=1S/C52H78O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H78O3 0 Marvin 26.1 7 2026-09-22 +CPD-11661 InChIKey DSQJYJRTAYOLRM-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +CPD-11662 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H80O3 0 Marvin 26.1 7 2026-09-22 +CPD-11662 InChI InChI=1S/C53H80O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O3 0 Marvin 26.1 7 2026-09-22 +CPD-11662 InChIKey XLPIHYMHOSPCOZ-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +CPD-11665 SMILE [NH3+]CCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H12N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-11665 InChI InChI=1S/C10H12N2O4S/c11-4-3-7-6-12-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,12H,3-4,11H2,(H,13,14,15) C10H12N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-11665 InChIKey JFWYSGGSCOOBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11666 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11666 InChI InChI=1S/C16H24N5O16P2/c17-16-19-13-4(14(29)20-16)18-2-21(13)15-11(28)5(22)3(35-15)1-34-38(30,31)37-39(32,33)36-12-9(26)7(24)6(23)8(25)10(12)27/h2-3,5-12,15,22-28H,1H2,(H4-,17,19,20,29,30,31,32,33)/q-1/p-2/t3-,5-,6?,7?,8?,9?,10?,11-,12?,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11666 InChIKey MWMIHGNOYDWDAQ-ROCLPJJNSA-L Marvin 26.1 7 2026-09-22 +CPD-11667 SMILE COc1cc(\C=C\C(\O)=N\CCCN(CCCC\N=C(/[O-])\C=C\c2cc(O)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C37H42N3O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11667 InChI InChI=1S/C37H43N3O12/c1-50-29-20-23(17-26(41)35(29)47)7-10-32(44)38-13-4-5-15-40(34(46)12-9-25-19-28(43)37(49)31(22-25)52-3)16-6-14-39-33(45)11-8-24-18-27(42)36(48)30(21-24)51-2/h7-12,17-22,41-43,47-49H,4-6,13-16H2,1-3H3,(H,38,44)(H,39,45)/p-1/b10-7+,11-8+,12-9+ C37H42N3O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11667 InChIKey YVLXSHWZFBDIEL-SRDSWEMOSA-M Marvin 26.1 7 2026-09-22 +CPD-11668 SMILE COc1cc(\C=C\C(\[O-])=N\CCCCN(CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O C38H43N3O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11668 InChI InChI=1S/C38H45N3O12/c1-50-29-20-24(18-27(42)36(29)47)8-11-33(44)39-14-5-6-16-41(35(46)13-10-25-19-28(43)37(48)30(21-25)51-2)17-7-15-40-34(45)12-9-26-22-31(52-3)38(49)32(23-26)53-4/h8-13,18-23,42-43,47-49H,5-7,14-17H2,1-4H3,(H,39,44)(H,40,45)/p-2/b11-8+,12-9+,13-10+ C38H43N3O12 -2 Marvin 26.1 7 2026-09-22 +CPD-11668 InChIKey FDECXSCMWXHRNU-FOXWYSRTSA-L Marvin 26.1 7 2026-09-22 +CPD-11669 SMILE C[C@@]1(O)C[C@]23C[C@H]1CCC2[C@@]1(C)CCCC(C)(C)C1CC3 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-11669 InChI InChI=1S/C20H34O/c1-17(2)9-5-10-18(3)15(17)8-11-20-12-14(6-7-16(18)20)19(4,21)13-20/h14-16,21H,5-13H2,1-4H3/t14-,15?,16?,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-11669 InChIKey FZSRMADKTOBCNT-WLAIHKBOSA-N Marvin 26.1 7 2026-09-22 +CPD-11670 SMILE Oc1ccc2[nH]cc(CC3[NH2+]C(CS3)C([O-])=O)c2c1 C13H14N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-11670 InChI InChI=1S/C13H14N2O3S/c16-8-1-2-10-9(4-8)7(5-14-10)3-12-15-11(6-19-12)13(17)18/h1-2,4-5,11-12,14-16H,3,6H2,(H,17,18) C13H14N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-11670 InChIKey DFSPELNJAJEWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11671 SMILE OCCc1c[nH]c2ccc(O)cc12 C10H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-11671 InChI InChI=1S/C10H11NO2/c12-4-3-7-6-11-10-2-1-8(13)5-9(7)10/h1-2,5-6,11-13H,3-4H2 C10H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-11671 InChIKey KQROHCSYOGBQGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11673 SMILE OCCc1c[nH]c2ccc(O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C16H18NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-11673 InChI InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)/p-1/t11-,12-,13+,14-,16-/m0/s1 C16H18NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-11673 InChIKey NFLHLWRXDOXSCF-HAFSJTIUSA-M Marvin 26.1 7 2026-09-22 +CPD-11674 SMILE OCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H10NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-11674 InChI InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/p-1 C10H10NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-11674 InChIKey FOCUAJYUOXSNDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11675 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11675 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11675 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +CPD-11676 SMILE COc1cc(cc(C)c1C(C)=O)C([O-])=O C11H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11676 InChI InChI=1S/C11H12O4/c1-6-4-8(11(13)14)5-9(15-3)10(6)7(2)12/h4-5H,1-3H3,(H,13,14)/p-1 C11H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11676 InChIKey GWSISRLRTQOQNE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11677 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](O)n34)c(C)c5C=C C34H35FeN4O5 1 Marvin 26.1 7 2026-09-22 +CPD-11678 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](Cl)n34)c(C)c5C=C C34H34ClFeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11679 SMILE CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C C272H240Fe8N32O32 16 Marvin 26.1 7 2026-09-22 +CPD-11680 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-22 +CPD-11680 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-22 +CPD-11680 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-22 +CPD-11682 SMILE OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-11682 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-11682 InChIKey XHCADAYNFIFUHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11684 SMILE OC[C@@H](O)[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11684 InChI InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/p-1/t12-,16-,17-,19-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11684 InChIKey OPJZLUXFQFQYAI-GNPVFZCLSA-M Marvin 26.1 7 2026-09-22 +CPD-11685 SMILE OC[C@H]1O[C@@H](Oc2ccc(cc2O)C2=C(O)C(=O)c3c(O)cc([O-])cc3O2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11685 InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/p-1/t13-,15-,17+,19-,21-/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-11685 InChIKey OIUBYZLTFSLSBY-HMGRVEAOSA-M Marvin 26.1 7 2026-09-22 +CPD-11688 SMILE Cc1cc(O)c2c(O)cccc2c1 C11H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-11688 InChI InChI=1S/C11H10O2/c1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-11688 InChIKey MXAXVWCKFBLVSU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11689 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C\CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-11689 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18+ C39H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-11689 InChIKey AFSHUZFNMVJNKX-YAFCTCPESA-N Marvin 26.1 7 2026-09-22 +CPD-11690 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO C21H40O4 0 Marvin 26.1 7 2026-09-22 +CPD-11690 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-/t20-/m0/s1 C21H40O4 0 Marvin 26.1 7 2026-09-22 +CPD-11690 InChIKey RZRNAYUHWVFMIP-QJRAZLAKSA-N Marvin 26.1 7 2026-09-22 +CPD-11691 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC C57H104O6 0 Marvin 26.1 7 2026-09-22 +CPD-11691 InChI InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27- C57H104O6 0 Marvin 26.1 7 2026-09-22 +CPD-11691 InChIKey PHYFQTYBJUILEZ-IUPFWZBJSA-N Marvin 26.1 7 2026-09-22 +CPD-11693 SMILE CCCCCCCCCCCCCCCC(O)CC([O-])=NC(CCC[NH3+])C([O-])=O C23H45N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11693 InChI InChI=1S/C23H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20(26)19-22(27)25-21(23(28)29)17-15-18-24/h20-21,26H,2-19,24H2,1H3,(H,25,27)(H,28,29)/p-1 C23H45N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11693 InChIKey IBTDVGGSPBGMJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11694 SMILE CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CC([O-])=NC(CCC[NH3+])C([O-])=O C41H79N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11694 InChI InChI=1S/C41H80N2O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-40(45)48-37(36-39(44)43-38(41(46)47)33-31-35-42)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h37-38H,3-36,42H2,1-2H3,(H,43,44)(H,46,47)/p-1 C41H79N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11694 InChIKey WPAJRUJTAKLMRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11696 SMILE [O-]P([O-])(=O)O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O[P](=O)(=O)OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H6O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11696 InChI InChI=1S/C6H19O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)4(32-40(16,17)18)6(34-44(27,28)36-42(22,23)24)5(3(1)31-39(13,14)15)33-43(25,26)35-41(19,20)21/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2+,3-,4-,5+,6+/m0/s1 C6H6O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11696 InChIKey AYXRNEDQTOTESA-UZAAGFTCSA-A Marvin 26.1 7 2026-09-22 +CPD-11700 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11700 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11700 InChIKey UPHPWXPNZIOZJL-UOTPTPDRSA-A Marvin 26.1 7 2026-09-22 +CPD-11701 SMILE [O-]P([O-])(=O)O[C@@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11701 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11701 InChIKey UPHPWXPNZIOZJL-CNWJWELYSA-A Marvin 26.1 7 2026-09-22 +CPD-11702 SMILE [O-]P([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11702 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4+,5-,6-/m1/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11702 InChIKey UPHPWXPNZIOZJL-XCMZKKERSA-A Marvin 26.1 7 2026-09-22 +CPD-11706 SMILE O=C1OC=CC=C1 C5H4O2 0 Marvin 26.1 7 2026-09-22 +CPD-11706 InChI InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-22 +CPD-11706 InChIKey ZPSJGADGUYYRKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11708 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@@H]2[C@@H](O)[C@H](O[*])O[C@H](CO)[C@@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +CPD-11712 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C27H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-11712 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h10,12,14,16,18-19,28-29H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ C27H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-11712 InChIKey DOWCCBNJUZOLRJ-MLAGYPMBSA-N Marvin 26.1 7 2026-09-22 +CPD-11713 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-11713 InChI InChI=1S/C52H80O2/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-50-39-51(53)38-49(11)52(50)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-11713 InChIKey SWKACZQJGXABCN-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +CPD-11714 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1cc(O)cc(C)c1O C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-11714 InChI InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-20-15-21(23)14-19(5)22(20)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+ C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-11714 InChIKey CMIAQOJJEOLRAQ-VZRGJMDUSA-N Marvin 26.1 7 2026-09-22 +CPD-11715 SMILE [O-]C(=O)CN=C([O-])Cc1ccccc1 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-11715 InChI InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)/p-2 C10H9NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-11715 InChIKey UTYVDVLMYQPLQB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11724 SMILE Oc1ccc(\C=C\C(=O)OC(CC([O-])=O)C([O-])=O)cc1O C13H10O8 -2 Marvin 26.1 7 2026-09-22 +CPD-11724 InChI InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/p-2/b4-2+ C13H10O8 -2 Marvin 26.1 7 2026-09-22 +CPD-11724 InChIKey PMKQSEYPLQIEAY-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +CPD-11725 SMILE [NH3+]CCCS([O-])(=O)=O C3H9NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-11725 InChI InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7) C3H9NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-11725 InChIKey SNKZJIOFVMKAOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11726 SMILE [O-]S(=O)(=O)CCC=O C3H5O4S -1 Marvin 26.1 7 2026-09-22 +CPD-11726 InChI InChI=1S/C3H6O4S/c4-2-1-3-8(5,6)7/h2H,1,3H2,(H,5,6,7)/p-1 C3H5O4S -1 Marvin 26.1 7 2026-09-22 +CPD-11726 InChIKey CZJYONJVHLMKCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11727 SMILE [O-]C(=O)CCS([O-])(=O)=O C3H4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-11727 InChI InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)/p-2 C3H4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-11727 InChIKey OURSFPZPOXNNKX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11729 SMILE OCP(O)([O-])=O CH4O4P -1 Marvin 26.1 7 2026-09-22 +CPD-11729 InChI InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)/p-1 CH4O4P -1 Marvin 26.1 7 2026-09-22 +CPD-11729 InChIKey GTTBQSNGUYHPNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11733 SMILE OC1C=C(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C1O)C([O-])=O C16H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-11733 InChI InChI=1S/C16H16O8/c17-10-3-1-8(5-11(10)18)2-4-14(20)24-13-7-9(16(22)23)6-12(19)15(13)21/h1-6,12-13,15,17-19,21H,7H2,(H,22,23)/p-1/b4-2+ C16H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-11733 InChIKey QMPHZIPNNJOWQI-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +CPD-11735 SMILE [O-]C(=O)P([O-])([O-])=O CO5P -3 Marvin 26.1 7 2026-09-22 +CPD-11735 InChI InChI=1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO5P -3 Marvin 26.1 7 2026-09-22 +CPD-11735 InChIKey ZJAOAACCNHFJAH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11736 SMILE [O-]P([O-])(=O)C=O CHO4P -2 Marvin 26.1 7 2026-09-22 +CPD-11736 InChI InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)/p-2 CHO4P -2 Marvin 26.1 7 2026-09-22 +CPD-11736 InChIKey DEBRGDVXKPMWQZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11737 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11737 InChI InChI=1S/C10H15N3O12P2/c11-5-1-2-13(9(16)12-5)8-7(15)6(14)4(24-8)3-23-27(21,22)25-26(19,20)10(17)18/h1-2,4,6-8,14-15H,3H2,(H,17,18)(H,19,20)(H,21,22)(H2,11,12,16)/p-4/t4-,6-,7-,8-/m1/s1 C10H11N3O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11737 InChIKey UKMKGKZFTWPAOJ-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +CPD-11738 SMILE OCC(OP([O-])(=O)C([O-])=O)C([O-])=O C4H4O8P -3 Marvin 26.1 7 2026-09-22 +CPD-11738 InChI InChI=1S/C4H7O8P/c5-1-2(3(6)7)12-13(10,11)4(8)9/h2,5H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H4O8P -3 Marvin 26.1 7 2026-09-22 +CPD-11738 InChIKey PZKDRLLCIDQYJT-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11740 SMILE [O-]C(=O)C(=O)CP([O-])(=O)C([O-])=O C4H2O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11740 InChI InChI=1S/C4H5O7P/c5-2(3(6)7)1-12(10,11)4(8)9/h1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C4H2O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11740 InChIKey YTKWPNBYPYOWCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11742 SMILE OC(CC([O-])=O)(CP([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11742 InChI InChI=1S/C5H9O7P/c6-3(7)1-5(10,4(8)9)2-13(11)12/h10,13H,1-2H2,(H,6,7)(H,8,9)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11742 InChIKey ZKRDXWTUWPUWEG-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11743 SMILE [O-]C(=O)C(=O)CCP([O-])=O C4H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD-11743 InChI InChI=1S/C4H7O5P/c5-3(4(6)7)1-2-10(8)9/h10H,1-2H2,(H,6,7)(H,8,9)/p-2 C4H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD-11743 InChIKey KCKUCNHSUALTMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11744 SMILE OC(C(CP([O-])=O)C([O-])=O)C([O-])=O C5H6O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11744 InChI InChI=1S/C5H9O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6,13H,1H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C5H6O7P -3 Marvin 26.1 7 2026-09-22 +CPD-11744 InChIKey RZQCPFXISXNJHP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11746 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=O C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +CPD-11746 InChI InChI=1S/C6H12NO5P/c1-4(8)7-5(6(9)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2/t5-/m0/s1 C6H10NO5P -2 Marvin 26.1 7 2026-09-22 +CPD-11746 InChIKey VMEBCHDZEJWXIU-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +CPD-11747 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP([O-])=O)N=C(C)[O-])C([O-])=O C12H17N3O7P -5 Marvin 26.1 7 2026-09-22 +CPD-11747 InChI InChI=1S/C12H22N3O7P/c1-6(10(17)14-7(2)12(19)20)13-11(18)9(15-8(3)16)4-5-23(21)22/h6-7,9,23H,4-5H2,1-3H3,(H,13,18)(H,14,17)(H,15,16)(H,19,20)(H,21,22)/p-5/t6-,7-,9-/m0/s1 C12H17N3O7P -5 Marvin 26.1 7 2026-09-22 +CPD-11747 InChIKey UIFMNMVSZSUBTD-ZKWXMUAHSA-I Marvin 26.1 7 2026-09-22 +CPD-11748 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCP(C)([O-])=O)N=C(C)O)C([O-])=O C13H20N3O7P -4 Marvin 26.1 7 2026-09-22 +CPD-11748 InChI InChI=1S/C13H24N3O7P/c1-7(11(18)15-8(2)13(20)21)14-12(19)10(16-9(3)17)5-6-24(4,22)23/h7-8,10H,5-6H2,1-4H3,(H,14,19)(H,15,18)(H,16,17)(H,20,21)(H,22,23)/p-4/t7-,8-,10-/m0/s1 C13H20N3O7P -4 Marvin 26.1 7 2026-09-22 +CPD-11748 InChIKey KDOSWTYNZQCOFJ-NRPADANISA-J Marvin 26.1 7 2026-09-22 +CPD-11749 SMILE CC(C)C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CCP(C)([O-])=O)C([O-])=O C14H25N3O6P -3 Marvin 26.1 7 2026-09-22 +CPD-11749 InChI InChI=1S/C14H28N3O6P/c1-8(2)7-11(14(20)21)17-12(18)9(3)16-13(19)10(15)5-6-24(4,22)23/h8-11H,5-7,15H2,1-4H3,(H,16,19)(H,17,18)(H,20,21)(H,22,23)/p-3/t9-,10-,11-/m0/s1 C14H25N3O6P -3 Marvin 26.1 7 2026-09-22 +CPD-11749 InChIKey GRIZBDACBCXJCF-DCAQKATOSA-K Marvin 26.1 7 2026-09-22 +CPD-11750 SMILE CC(O)=N[C@@H](CCP([O-])=O)C([O-])=N C6H11N2O4P -2 Marvin 26.1 7 2026-09-22 +CPD-11750 InChI InChI=1S/C6H13N2O4P/c1-4(9)8-5(6(7)10)2-3-13(11)12/h5,13H,2-3H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/p-2/t5-/m0/s1 C6H11N2O4P -2 Marvin 26.1 7 2026-09-22 +CPD-11750 InChIKey LCUXJCWDRPBSJS-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +CPD-11751 SMILE [NH3+][C@@H](Cc1c[nH]c2c(Cl)cccc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11751 InChI InChI=1S/C11H11ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,9,14H,4,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11751 InChIKey DMQFGLHRDFQKNR-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-11752 SMILE CO[C@@H]1[C@@H](CO)O[C@H]([C@H](O)[C@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11752 InChI InChI=1S/C27H21Cl2N3O7/c1-38-24-13(8-33)39-27(23(35)22(24)34)32-20-10(5-3-7-12(20)29)15-17-16(25(36)31-26(17)37)14-9-4-2-6-11(28)18(9)30-19(14)21(15)32/h2-7,13,22-24,27,30,33-35H,8H2,1H3,(H,31,36,37)/p-1/t13-,22-,23-,24-,27-/m1/s1 C27H20Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11752 InChIKey QEHOIJJIZXRMAN-QZQSLCQPSA-M Marvin 26.1 7 2026-09-22 +CPD-11753 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2c(Cl)cccc12 C11H9ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11753 InChI InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7-6(5-14-10(7)8)4-9(13)11(15)16/h1-3,5,13-14H,4H2,(H,15,16) C11H9ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11753 InChIKey RZLZHCIMBPNTHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11754 SMILE [O-]C(=O)c1[nH]c(C([O-])=O)c(-c2c[nH]c3c(Cl)cccc23)c1-c1c[nH]c2c(Cl)cccc12 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11754 InChI InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)/p-2 C22H11Cl2N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-11754 InChIKey OAMCCJASDLMTOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11755 SMILE [O-]C1=NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11755 InChI InChI=1S/C20H9Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,23-24H,(H,25,26,27)/p-1 C20H8Cl2N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-11755 InChIKey ZGCSNRKSJLVANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11756 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1c2c(Cl)cccc2c2c3C(=O)N=C([O-])c3c3c4cccc(Cl)c4[nH]c3c12 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11756 InChI InChI=1S/C26H19Cl2N3O7/c27-10-5-1-3-8-13-15-16(25(37)30-24(15)36)14-9-4-2-6-11(28)19(9)31(20(14)18(13)29-17(8)10)26-23(35)22(34)21(33)12(7-32)38-26/h1-6,12,21-23,26,29,32-35H,7H2,(H,30,36,37)/p-1/t12-,21-,22+,23-,26-/m1/s1 C26H18Cl2N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11756 InChIKey NNPBOGAWNUIKAO-RJZBGXQMSA-M Marvin 26.1 7 2026-09-22 +CPD-11757 SMILE [NH3+]C(Cc1ccccc1O)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-11757 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-11757 InChIKey WRFPVMFCRNYQNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11758 SMILE [NH3+]CCc1ccccc1O C8H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-11758 InChI InChI=1S/C8H11NO/c9-6-5-7-3-1-2-4-8(7)10/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-11758 InChIKey FMEVAQARAVDUNY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-11760 SMILE COc1cc(O)ccc1\C=C\C(=O)c1ccc(O)cc1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-11760 InChI InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+ C16H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-11760 InChIKey QJKMIJNRNRLQSS-WEVVVXLNSA-N Marvin 26.1 7 2026-09-22 +CPD-11763 SMILE [NH3+]C(CCC([O-])=NC(CSSSCC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C(O)[NH2+]CC([O-])=O)C([O-])=O C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-22 +CPD-11763 InChI InChI=1S/C20H34N6O12S3/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-41-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12,17,23,33H,1-8,21-22H2,(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-4 C20H30N6O12S3 -4 Marvin 26.1 7 2026-09-22 +CPD-11763 InChIKey IMZRQZICOZIGNP-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-11764 SMILE C1CC[NH+]=CC1 C5H10N 1 Marvin 26.1 7 2026-09-22 +CPD-11764 InChI InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2/p+1 C5H10N 1 Marvin 26.1 7 2026-09-22 +CPD-11764 InChIKey DWKUKQRKVCMOLP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-11770 SMILE OC[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-11770 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-11770 InChIKey YQIFAMYNGGOTFB-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +CPD-11771 SMILE [NH3+]C(CN1OC(=O)N=C1[O-])C([O-])=O C5H6N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11771 InChI InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/p-1 C5H6N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11771 InChIKey ASNFTDCKZKHJSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11775 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-11775 InChI InChI=1S/C26H30N2O8/c1-2-12-15-9-18-20-14(13-5-3-4-6-17(13)27-20)7-8-28(18)24(33)16(15)11-34-25(12)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-6,11-12,15,18-19,21-23,25-27,29-32H,1,7-10H2/t12-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-11775 InChIKey LBRPLJCNRZUXLS-IUNANRIWSA-N Marvin 26.1 7 2026-09-22 +CPD-11776 SMILE CC[C@@]1(O)C(=O)OCC2=C1C=C1N(Cc3cc4ccccc4nc13)C2=O C20H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-11776 InChI 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Oc1ccc2c(c1)[nH]c1c3[nH]c4ccccc4c3c3C([O-])=NC(=O)c3c21 C20H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11793 InChI InChI=1S/C20H11N3O3/c24-8-5-6-10-12(7-8)22-18-14(10)16-15(19(25)23-20(16)26)13-9-3-1-2-4-11(9)21-17(13)18/h1-7,21-22,24H,(H,23,25,26)/p-1 C20H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11793 InChIKey GNCMMKJNEMBGHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11794 SMILE CN1C(=O)c2c(C1=O)c1c3ccc(O)cc3[nH]c1c1[nH]c3ccccc3c21 C21H13N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-11794 InChI InChI=1S/C21H13N3O3/c1-24-20(26)16-14-10-4-2-3-5-12(10)22-18(14)19-15(17(16)21(24)27)11-7-6-9(25)8-13(11)23-19/h2-8,22-23,25H,1H3 C21H13N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-11794 InChIKey WFTOTSXOKZMMDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11797 SMILE CC(OS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +CPD-11797 InChI InChI=1S/C3H6O6S/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H,6,7,8)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +CPD-11797 InChIKey CSRZVBCXQYEYKY-UHFFFAOYSA-L Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +CPD-11803 InChI InChI=1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/p-4 C3H3O9PS -4 Marvin 26.1 7 2026-09-22 +CPD-11803 InChIKey CABHHUMGNFUZCZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-1181 SMILE OCc1ccccc1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C13H17O10P -2 Marvin 26.1 7 2026-09-22 +CPD-1181 InChI InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/p-2/t9-,10-,11+,12-,13-/m1/s1 C13H17O10P -2 Marvin 26.1 7 2026-09-22 +CPD-1181 InChIKey FSJKOMDYZYBBLV-UJPOAAIJSA-L Marvin 26.1 7 2026-09-22 +CPD-11826 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O9S -1 Marvin 26.1 7 2026-09-22 +CPD-11826 InChI InChI=1S/C29H50O9S/c1-7-17(15(2)3)25(32)26(38-39(34,35)36)16(4)19-8-9-20-18-14-37-27(33)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-32H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 C29H49O9S -1 Marvin 26.1 7 2026-09-22 +CPD-11826 InChIKey CIZSJGKCVNJXTC-NNPZUXBVSA-M Marvin 26.1 7 2026-09-22 +CPD-11827 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H50O5 0 Marvin 26.1 7 2026-09-22 +CPD-11827 InChI InChI=1S/C29H50O5/c1-7-17(15(2)3)27(34)26(33)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-34H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H50O5 0 Marvin 26.1 7 2026-09-22 +CPD-11827 InChIKey WADMTJKRYLAHQV-NKOPCKDMSA-N Marvin 26.1 7 2026-09-22 +CPD-11828 SMILE CC[C@@H](C(C)C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C29H49O8S -1 Marvin 26.1 7 2026-09-22 +CPD-11828 InChI InChI=1S/C29H50O8S/c1-7-17(15(2)3)26(33)27(37-38(34,35)36)16(4)19-8-9-20-18-12-23(30)22-13-24(31)25(32)14-29(22,6)21(18)10-11-28(19,20)5/h15-22,24-27,31-33H,7-14H2,1-6H3,(H,34,35,36)/p-1/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29+/m0/s1 C29H49O8S -1 Marvin 26.1 7 2026-09-22 +CPD-11828 InChIKey MXFYIPZNENWPSK-NKOPCKDMSA-M Marvin 26.1 7 2026-09-22 +CPD-11830 SMILE COc1cc(CC(=O)C([O-])=O)ccc1O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11830 InChI InChI=1S/C10H10O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,11H,4H2,1H3,(H,13,14)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11830 InChIKey YGQHQTMRZPHIBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11831 SMILE COc1cc(CC(O)C([O-])=O)ccc1O C10H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11831 InChI InChI=1S/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11831 InChIKey SVYIZYRTOYHQRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11835 SMILE CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-22 +CPD-11835 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,22+,23-,24-,25-,27-,28-/m1/s1 C28H48O6 0 Marvin 26.1 7 2026-09-22 +CPD-11835 InChIKey IXVMHGVQKLDRKH-QHBHMFGVSA-N Marvin 26.1 7 2026-09-22 +CPD-11837 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O3 0 Marvin 26.1 7 2026-09-22 +CPD-11837 InChI 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2026-09-22 +CPD-11876 SMILE COc1cc(ccc1O)[C@@H](O)C=O C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-11876 InChI InChI=1S/C9H10O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-5,8,11-12H,1H3/t8-/m0/s1 C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-11876 InChIKey VISAJVAPYPFKCL-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-11877 SMILE C[NH2+]C[C@H](O)c1ccc(O)c(OC)c1 C10H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-11877 InChI InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3/p+1/t9-/m0/s1 C10H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-11877 InChIKey JWJCTZKFYGDABJ-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +CPD-11878 SMILE OC[C@H](O)c1ccc(O)c(O)c1 C8H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-11878 InChI InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2/t8-/m0/s1 C8H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-11878 InChIKey MTVWFVDWRVYDOR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-11879 SMILE O[C@@H](C([O-])=O)c1ccc(O)c(O)c1 C8H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11879 InChI 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InChI=1S/C31H46N7O20P3S/c1-31(2,26(44)29(45)34-7-6-21(41)33-8-9-62-22(42)11-18(40)16-4-5-17(39)19(10-16)53-3)13-55-61(51,52)58-60(49,50)54-12-20-25(57-59(46,47)48)24(43)30(56-20)38-15-37-23-27(32)35-14-36-28(23)38/h4-5,10,14-15,18,20,24-26,30,39-40,43-44H,6-9,11-13H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t18?,20-,24-,25-,26+,30-/m1/s1 C31H41N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-11881 InChIKey SDNPOBCYTJKZSD-XWQDBIPASA-I Marvin 26.1 7 2026-09-22 +CPD-11882 SMILE C[C@@H]([NH3+])C[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11882 InChI InChI=1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/t3-,4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11882 InChIKey PCEJMSIIDXUDSN-QWWZWVQMSA-O Marvin 26.1 7 2026-09-22 +CPD-11884 SMILE COc1ccc(\C=C\C([O-])=O)cc1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11884 InChI InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/p-1/b7-4+ C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-11884 InChIKey AFDXODALSZRGIH-QPJJXVBHSA-M Marvin 26.1 7 2026-09-22 +CPD-11887 SMILE COC(=O)[C@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C27H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11887 InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/p-1/t18?,26-,27+/m0/s1 C27H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11887 InChIKey KOZFSFOOLUUIGY-TZFXDJNOSA-M Marvin 26.1 7 2026-09-22 +CPD-11888 SMILE C[C@@H]1OC([C@H](O)[C@H](O)[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H23N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-11888 InChI InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22-,23+,24+,26?/m0/s1 C26H23N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-11888 InChIKey FYQXRIMLEOPQQP-KBUURLSPSA-N Marvin 26.1 7 2026-09-22 +CPD-11889 SMILE C[C@]12OC(C[C@@]1(O)C([O-])=O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H18N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11889 InChI InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t17?,25-,26+/m0/s1 C26H18N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11889 InChIKey AMSOPBXQXSAAAC-WOPPVIIVSA-M Marvin 26.1 7 2026-09-22 +CPD-11890 SMILE [O-]C(=O)C(=[NH2+])Cc1c[nH]c2ccccc12 C11H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11890 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,12-13H,5H2,(H,14,15) C11H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-11890 InChIKey LKYWXXAVLLVJAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11892 SMILE C[C@@H]1O[C@@H](C[C@]1(O)C([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11892 InChI InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/p-4/t8-,9-,10+,11+,12+,16+/m0/s1 C16H20N2O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11892 InChIKey PCPWBAPCDVKUNQ-GSARERDTSA-J Marvin 26.1 7 2026-09-22 +CPD-11894 SMILE C[C@@H]1OC(C[C@@]1(O)C([O-])=O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11894 InChI InChI=1S/C26H21N3O5/c1-12-26(33,25(31)32)10-18(34-12)29-17-9-5-3-7-14(17)20-21-15(11-27-24(21)30)19-13-6-2-4-8-16(13)28-22(19)23(20)29/h2-9,12,18,28,33H,10-11H2,1H3,(H,27,30)(H,31,32)/p-1/t12-,18?,26-/m0/s1 C26H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-11894 InChIKey QWJLBEPYDDXTGB-JXNZKRHSSA-M Marvin 26.1 7 2026-09-22 +CPD-11895 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11895 InChI InChI=1S/C6H10O5/c1-3-6(10,2-7)4(8)5(9)11-3/h2-5,8-10H,1H3/t3-,4-,5-,6+/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11895 InChIKey PSLNNVPHIJQGRF-OMMKOOBNSA-N Marvin 26.1 7 2026-09-22 +CPD-11896 SMILE O[C@@H]1CO[C@@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11896 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11896 InChIKey SRBFZHDQGSBBOR-MGCNEYSASA-N Marvin 26.1 7 2026-09-22 +CPD-11897 SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11897 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11897 InChIKey SRBFZHDQGSBBOR-NRXMZTRTSA-N Marvin 26.1 7 2026-09-22 +CPD-11898 SMILE C[C@@H]1OC[C@H](O)[C@]1(C)O C6H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-11898 InChI InChI=1S/C6H12O3/c1-4-6(2,8)5(7)3-9-4/h4-5,7-8H,3H2,1-2H3/t4-,5-,6+/m0/s1 C6H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-11898 InChIKey VFUKHTKEAJBZGW-HCWXCVPCSA-N Marvin 26.1 7 2026-09-22 +CPD-11899 SMILE C[C@@H]1O[C@H](O)[C@H](O)[C@@]1(O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-11899 InChI InChI=1S/C6H12O5/c1-3-6(10,2-7)4(8)5(9)11-3/h3-5,7-10H,2H2,1H3/t3-,4-,5-,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-11899 InChIKey VSTCLKQQGTYAAZ-OMMKOOBNSA-N Marvin 26.1 7 2026-09-22 +CPD-11900 SMILE C[C@@H]1O[C@@H](C[C@@]1(O)CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11900 InChI InChI=1S/C16H26N2O14P2/c1-8-5-18(15(22)17-14(8)21)12-3-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-16(23,7-19)9(2)29-13/h5,9-13,19-20,23H,3-4,6-7H2,1-2H3,(H,24,25)(H,26,27)(H,17,21,22)/p-3/t9-,10-,11+,12+,13+,16+/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11900 InChIKey ICRULNVTLVURPM-SAXFHOJMSA-K Marvin 26.1 7 2026-09-22 +CPD-11905 SMILE C[C@]12O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c3ccccc3c3c4C(O)=NCc4c4c5ccccc5n2c4c13 C26H23N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-11905 InChI InChI=1S/C26H22N4O3/c1-26-24(31)15(27)10-18(33-26)29-16-8-4-2-6-12(16)20-21-14(11-28-25(21)32)19-13-7-3-5-9-17(13)30(26)23(19)22(20)29/h2-9,15,18,24,31H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26+/m1/s1 C26H23N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-11905 InChIKey ZTXLQQYIZJOJCW-MCNPSASJSA-O Marvin 26.1 7 2026-09-22 +CPD-11906 SMILE C[C@@H]1O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-11906 InChI InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/p+1/t12-,16+,19+,25-/m0/s1 C26H25N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-11906 InChIKey QNQXRLNOOGRQEB-FUJFFIKUSA-O Marvin 26.1 7 2026-09-22 +CPD-11909 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-11909 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9+,10-,11+,12+,13+,14-/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-11909 InChIKey CEQVCLWWGAYCPR-KUJJACLUSA-L Marvin 26.1 7 2026-09-22 +CPD-11910 SMILE CC1(O)O[C@H](C[C@@H]([NH3+])[C@H]1O)n1c2ccccc2c2c3C(O)=NCc3c3c4ccccc4[nH]c3c12 C26H25N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11910 InChI InChI=1S/C26H24N4O4/c1-26(33)24(31)15(27)10-18(34-26)30-17-9-5-3-7-13(17)20-21-14(11-28-25(21)32)19-12-6-2-4-8-16(12)29-22(19)23(20)30/h2-9,15,18,24,29,31,33H,10-11,27H2,1H3,(H,28,32)/p+1/t15-,18-,24-,26?/m1/s1 C26H25N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11910 InChIKey LPTYIIOZCJOTKS-FNMALOSOSA-O Marvin 26.1 7 2026-09-22 +CPD-11911 SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4[C@@H](O)N=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-11911 InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 C28H26N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-11911 InChIKey PBCZSGKMGDDXIJ-HQCWYSJUSA-N Marvin 26.1 7 2026-09-22 +CPD-11912 SMILE C[C@@H]1OC(O)C[C@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11912 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11912 InChIKey FDWRIIDFYSUTDP-YTCQNVEASA-N Marvin 26.1 7 2026-09-22 +CPD-11913 SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11913 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11913 InChIKey FDWRIIDFYSUTDP-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +CPD-11914 SMILE C[C@H](O)[C@H](O)[C@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11914 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-11914 InChIKey JWFRNGYBHLBCMB-JKUQZMGJSA-N Marvin 26.1 7 2026-09-22 +CPD-11915 SMILE C[C@@H]1O[C@@H](C[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11915 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10-,11+,12+,13+,14-/m0/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11915 InChIKey GLUZBIYLBPDBPE-LITXJTQSSA-K Marvin 26.1 7 2026-09-22 +CPD-11916 SMILE C[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11916 InChI InChI=1S/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-,14-/m1/s1 C16H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11916 InChIKey GLUZBIYLBPDBPE-XPGNYHPSSA-K Marvin 26.1 7 2026-09-22 +CPD-11917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H81O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11917 InChI InChI=1S/C49H84O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h17-18,21-22,25-26,29-30,43-53H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H81O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11917 InChIKey MVYILDHASNXKNO-IAPFVRBOSA-K Marvin 26.1 7 2026-09-22 +CPD-11918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C49H82O11P -1 Marvin 26.1 7 2026-09-22 +CPD-11918 InChI InChI=1S/C49H83O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43-54H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H,55,56)/p-1/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+/t43-,44-,45-,46+,47+,48+,49-/m0/s1 C49H82O11P -1 Marvin 26.1 7 2026-09-22 +CPD-11918 InChIKey NENJIGZIVSXAMB-IAPFVRBOSA-M Marvin 26.1 7 2026-09-22 +CPD-11919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OCC[NH3+])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C45H78NO6P 0 Marvin 26.1 7 2026-09-22 +CPD-11919 InChI InChI=1S/C45H78NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45H,11-16,19-20,23-24,27-28,31-36,46H2,1-10H3,(H,47,48)/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-/m0/s1 C45H78NO6P 0 Marvin 26.1 7 2026-09-22 +CPD-11919 InChIKey DSANZEHUTZKIEB-JOSSBAKDSA-N Marvin 26.1 7 2026-09-22 +CPD-11920 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H78O8P -1 Marvin 26.1 7 2026-09-22 +CPD-11920 InChI InChI=1S/C46H79O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-48H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,49,50)/p-1/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H78O8P -1 Marvin 26.1 7 2026-09-22 +CPD-11920 InChIKey ZSMWFDRAGKCJFJ-FJPWGQKQSA-M Marvin 26.1 7 2026-09-22 +CPD-11924 SMILE COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C([C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O)C3=O C23H24O8 0 Marvin 26.1 7 2026-09-22 +CPD-11924 InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 C23H24O8 0 Marvin 26.1 7 2026-09-22 +CPD-11924 InChIKey QDLHCMPXEPAAMD-QAIWCSMKSA-N Marvin 26.1 7 2026-09-22 +CPD-11925 SMILE COC1=CC(=O)OC(\C=C\C=C\C=C\C(\C)=C\[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)=C1C C23H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-11925 InChI InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1 C23H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-11925 InChIKey JLSVDPQAIKFBTO-OMCRQDLASA-N Marvin 26.1 7 2026-09-22 +CPD-11928 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c[nH+]c2[C@H](O)CN=CNc12 C11H17N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11928 InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/p+1/t6-,7+,8+,9+/m0/s1 C11H17N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11928 InChIKey FPVKHBSQESCIEP-JQCXWYLXSA-O Marvin 26.1 7 2026-09-22 +CPD-11930 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11930 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-11930 InChIKey PELZSPZCXGTUMR-ADOSBGCESA-J Marvin 26.1 7 2026-09-22 +CPD-11932 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +CPD-11932 InChI InChI=1S/C20H30N10O25P6/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(49-19)1-47-56(35,36)51-58(39,40)53-60(43,44)55-61(45,46)54-59(41,42)52-57(37,38)48-2-8-12(32)14(34)20(50-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,21,23,25)(H2,22,24,26)/p-5/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O25P6 -5 Marvin 26.1 7 2026-09-22 +CPD-11932 InChIKey PZCFFCOJNXGTIM-XPWFQUROSA-I Marvin 26.1 7 2026-09-22 +CPD-11933 SMILE [O-]P([O-])(=O)OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])(=O)OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11933 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11933 InChIKey UPHPWXPNZIOZJL-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD-11937 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11937 InChI InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3+,4-,5-,6-/m0/s1 C6H6O27P7 -13 Marvin 26.1 7 2026-09-22 +CPD-11937 InChIKey UPHPWXPNZIOZJL-PTQMNWPWSA-A Marvin 26.1 7 2026-09-22 +CPD-11938 SMILE OP([O-])(=O)OP([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11938 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m1/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11938 InChIKey HHQOOERQSFJGEP-SLWYWOEDSA-A Marvin 26.1 7 2026-09-22 +CPD-11939 SMILE OP([O-])(=O)OP([O-])(=O)O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11939 InChI InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1 C6H7O30P8 -13 Marvin 26.1 7 2026-09-22 +CPD-11939 InChIKey HHQOOERQSFJGEP-ZSIQDKGESA-A Marvin 26.1 7 2026-09-22 +CPD-11940 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-11940 InChI InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-11940 InChIKey RPKUCYSGAXIESU-ABLWVSNPSA-N Marvin 26.1 7 2026-09-22 +CPD-11941 SMILE OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-11941 InChI InChI=1S/C15H14O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,12-13,16-20H,6H2/t12?,13-/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-11941 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-22 +CPD-11945 SMILE Oc1cc([O-])c2ccc([o+]c2c1)-c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11945 InChI InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-11945 InChIKey GDNIGMNXEKGFIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11946 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 +CPD-11946 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 +CPD-11946 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-22 +CPD-11949 SMILE CC1OC(=NC1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1cccc(O)c1O C25H35N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-11950 SMILE [NH3+]CCC[NH2+]CCCN=C(O)c1cccc(O)c1O C13H23N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-11950 InChI InChI=1S/C13H21N3O3/c14-6-2-7-15-8-3-9-16-13(19)10-4-1-5-11(17)12(10)18/h1,4-5,15,17-18H,2-3,6-9,14H2,(H,16,19)/p+2 C13H23N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-11950 InChIKey OJLWBCJWELTRCV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-11951 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1O C21H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-11952 SMILE C[C@H]1OC(=NC1C([O-])=NCCC[NH2+]CCCN=C(O)c1cccc(O)c1O)c1ccc(O)c(O)c1 C24H30N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-11952 InChI InChI=1S/C24H30N4O7/c1-14-20(28-24(35-14)15-7-8-17(29)19(31)13-15)23(34)27-12-4-10-25-9-3-11-26-22(33)16-5-2-6-18(30)21(16)32/h2,5-8,13-14,20,25,29-32H,3-4,9-12H2,1H3,(H,26,33)(H,27,34)/t14-,20?/m1/s1 C24H30N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-11952 InChIKey FNJFOXJURHYRMA-QMRFKDRMSA-N Marvin 26.1 7 2026-09-22 +CPD-11953 SMILE [NH3+]CCCCCNO C5H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-11953 InChI InChI=1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2/p+1 C5H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-11953 InChIKey LXKZVBUBAAGCLE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-11955 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-11955 InChI InChI=1S/C9H18N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h15H,1-7,10H2,(H,13,14) C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-11955 InChIKey VUXMGAKZQBQIAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11956 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C27H48N6O10 -2 Marvin 26.1 7 2026-09-22 +CPD-11956 InChI InChI=1S/C27H50N6O10/c28-16-4-1-7-19-31(41)24(36)12-10-22(34)29-17-5-2-8-20-32(42)25(37)13-11-23(35)30-18-6-3-9-21-33(43)26(38)14-15-27(39)40/h41-43H,1-21,28H2,(H,29,34)(H,30,35)(H,39,40)/p-2 C27H48N6O10 -2 Marvin 26.1 7 2026-09-22 +CPD-11956 InChIKey MIVGUYBAQIHKPJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11957 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC1=O C27H45N6O9 -3 Marvin 26.1 7 2026-09-22 +CPD-11957 InChI InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)/p-3 C27H45N6O9 -3 Marvin 26.1 7 2026-09-22 +CPD-11957 InChIKey NHKCCADZVLTPPO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-11959 SMILE CC(=O)N(O)CCCCC[NH3+] C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11959 InChI InChI=1S/C7H16N2O2/c1-7(10)9(11)6-4-2-3-5-8/h11H,2-6,8H2,1H3/p+1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-11959 InChIKey ATUUAJPBSMFUFR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-11960 SMILE CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H50O3 0 Marvin 26.1 7 2026-09-22 +CPD-11960 InChI InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3 C29H50O3 0 Marvin 26.1 7 2026-09-22 +CPD-11960 InChIKey URYLCCKXLNXSRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11961 SMILE CC(CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1)C([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11961 InChI InChI=1S/C19H28O4/c1-11(18(21)22)7-6-9-19(5)10-8-15-14(4)16(20)12(2)13(3)17(15)23-19/h11,20H,6-10H2,1-5H3,(H,21,22)/p-1 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11961 InChIKey QWPNLVBAEZJBMI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11962 SMILE Cc1c(C)c2OC(C)(CCC([O-])=O)CCc2c(C)c1O C16H21O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11962 InChI InChI=1S/C16H22O4/c1-9-10(2)15-12(11(3)14(9)19)5-7-16(4,20-15)8-6-13(17)18/h19H,5-8H2,1-4H3,(H,17,18)/p-1 C16H21O4 -1 Marvin 26.1 7 2026-09-22 +CPD-11962 InChIKey AXODOWFEFKOVSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11963 SMILE [NH3+]CCCCNO C4H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-11963 InChI InChI=1S/C4H12N2O/c5-3-1-2-4-6-7/h6-7H,1-5H2/p+1 C4H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-11963 InChIKey BKPWWGCYCSOYNQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-11964 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=O C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-11964 InChI InChI=1S/C8H16N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h14H,1-6,9H2,(H,12,13) C8H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-11964 InChIKey HJMSTRBGVUJGAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11965 SMILE [NH3+]CCCCN(O)C(=O)CCC([O-])=NCCCCN(O)C(=O)CCC([O-])=O C16H29N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11965 InChI InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/p-1 C16H29N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11965 InChIKey MMTPETIUERTJQL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11967 SMILE ON1CCCCN=C([O-])CCC(=O)N(O)CCCCN=C([O-])CCC1=O C16H26N4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11967 InChI InChI=1S/C16H28N4O6/c21-13-5-7-16(24)20(26)12-4-2-10-18-14(22)6-8-15(23)19(25)11-3-1-9-17-13/h25-26H,1-12H2,(H,17,21)(H,18,22)/p-2 C16H26N4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-11967 InChIKey ONQBBCUWASUJGE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-11968 SMILE O[C@H]1CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=NC1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-11968 InChI InChI=1S/C16H28N4O8/c21-11-6-8-20(28)16(26)4-2-14(24)18-10-12(22)5-7-19(27)15(25)3-1-13(23)17-9-11/h11-12,21-22,27-28H,1-10H2,(H,17,23)(H,18,24)/p-2/t11-,12-/m0/s1 C16H26N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-11968 InChIKey OZZLZFXDNDCIOU-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-11970 SMILE ON1CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C(O)CCC1=O C18H31N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11970 InChI InChI=1S/C18H32N4O6/c23-15-7-10-18(26)22(28)14-6-2-4-12-20-16(24)8-9-17(25)21(27)13-5-1-3-11-19-15/h27-28H,1-14H2,(H,19,23)(H,20,24)/p-1 C18H31N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-11970 InChIKey GTADQMQBQBOJIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11971 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=O C8H16N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-11971 InChI InChI=1S/C8H16N2O5/c9-5-6(11)3-4-10(15)7(12)1-2-8(13)14/h6,11,15H,1-5,9H2,(H,13,14)/t6-/m0/s1 C8H16N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-11971 InChIKey URHGTJHSHKLWGZ-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD-11972 SMILE [NH3+]C[C@@H](O)CCN(O)C(=O)CCC([O-])=NC[C@@H](O)CCN(O)C(=O)CCC([O-])=O C16H29N4O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11972 InChI InChI=1S/C16H30N4O9/c17-9-11(21)5-7-19(28)14(24)2-1-13(23)18-10-12(22)6-8-20(29)15(25)3-4-16(26)27/h11-12,21-22,28-29H,1-10,17H2,(H,18,23)(H,26,27)/p-1/t11-,12-/m0/s1 C16H29N4O9 -1 Marvin 26.1 7 2026-09-22 +CPD-11972 InChIKey RKINUHOCCHCZHL-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +CPD-11974 SMILE [NH3+]CCCCCN(O)C(=O)CCC([O-])=NCCCCCN(O)C(=O)CCC([O-])=O C18H33N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11974 InChI InChI=1S/C18H34N4O7/c19-11-3-1-5-13-21(28)16(24)8-7-15(23)20-12-4-2-6-14-22(29)17(25)9-10-18(26)27/h28-29H,1-14,19H2,(H,20,23)(H,26,27)/p-1 C18H33N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-11974 InChIKey BFOMYWUPLOKASM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-11975 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O C14H23NO14P -3 Marvin 26.1 7 2026-09-22 +CPD-11975 InChI InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-3/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1 C14H23NO14P -3 Marvin 26.1 7 2026-09-22 +CPD-11975 InChIKey CHTTVMDQGBOCME-DNSWDBFXSA-K Marvin 26.1 7 2026-09-22 +CPD-11977 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11977 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13-,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11977 InChIKey OINNEUNVOZHBOX-MVRGCTHJSA-K Marvin 26.1 7 2026-09-22 +CPD-11978 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11978 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15-,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11978 InChIKey JMVSBFJBMXQNJW-FZKBJVPYSA-K Marvin 26.1 7 2026-09-22 +CPD-11979 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11979 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17-,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11979 InChIKey NGFSMHKFTZROKJ-VOENUQGUSA-K Marvin 26.1 7 2026-09-22 +CPD-11981 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11981 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19-,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11981 InChIKey LSJLEXWXRKTZAJ-ZFRXZGPUSA-K Marvin 26.1 7 2026-09-22 +CPD-11982 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11982 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21-,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11982 InChIKey IKKLDISSULFFQO-RBOJCQFOSA-K Marvin 26.1 7 2026-09-22 +CPD-11983 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11983 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23-,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11983 InChIKey IVLBHBFTRNVIAP-ZBQRTYRCSA-K Marvin 26.1 7 2026-09-22 +CPD-11984 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11984 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11984 InChIKey FSCYHDCTHRVSKN-DJNGBRKISA-K Marvin 26.1 7 2026-09-22 +CPD-11988 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11988 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17+,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11988 InChIKey JMVSBFJBMXQNJW-FBKZNXDGSA-K Marvin 26.1 7 2026-09-22 +CPD-11990 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11990 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9-,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-11990 InChIKey VWFJDQUYCIWHTN-GNESMGCMSA-K Marvin 26.1 7 2026-09-22 +CPD-11991 SMILE [Pt++] Pt 2 Marvin 26.1 7 2026-09-22 +CPD-11991 InChI InChI=1S/Pt/q+2 Pt 2 Marvin 26.1 7 2026-09-22 +CPD-11991 InChIKey HRGDZIGMBDGFTC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-11994 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-22 +CPD-11994 InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O4P -2 Marvin 26.1 7 2026-09-22 +CPD-11994 InChIKey XBEJBEIXLWRYBT-DJNGBRKISA-L Marvin 26.1 7 2026-09-22 +CPD-11997 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-22 +CPD-11997 InChI InChI=1S/C82H135N7O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)49-50-108-113(104,105)112-114(106,107)111-82-72(87-66(16)91)74(73(93)70(51-90)110-82)109-65(15)77(96)84-63(13)76(95)89-69(81(102)103)47-48-71(92)88-68(46-26-45-67(83)80(100)101)78(97)85-62(12)75(94)86-64(14)79(98)99/h27,29,31,33,35,37,39,41,43,49,62-65,67-70,72-74,82,90,93H,17-26,28,30,32,34,36,38,40,42,44-48,50-51,83H2,1-16H3,(H,84,96)(H,85,97)(H,86,94)(H,87,91)(H,88,92)(H,89,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/p-10/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-49-/t62-,63+,64-,65-,67-,68+,69-,70-,72-,73-,74-,82-/m1/s1 C82H125N7O23P2 -10 Marvin 26.1 7 2026-09-22 +CPD-11997 InChIKey VUFAGTBSJIOYBG-YBOSCUEQSA-D Marvin 26.1 7 2026-09-22 +CPD-11998 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C90H137N8O28P2 -11 Marvin 26.1 7 2026-09-22 +CPD-11998 InChI 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C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C(=O)N[C@H](CCC[C@H](NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C198H307N28O87P2R3 -10 Marvin 26.1 7 2026-09-22 +CPD-12000 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C([O-])=O)C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C198H307N28O87P2R3 -10 Marvin 26.1 7 2026-09-22 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C\C=C/CC=O C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12012 InChI InChI=1S/C27H42N7O18P3S/c1-27(2,22(39)25(40)30-8-7-17(36)29-9-11-56-18(37)6-4-3-5-10-35)13-49-55(46,47)52-54(44,45)48-12-16-21(51-53(41,42)43)20(38)26(50-16)34-15-33-19-23(28)31-14-32-24(19)34/h3-4,10,14-16,20-22,26,38-39H,5-9,11-13H2,1-2H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/b4-3-/t16-,20-,21-,22+,26-/m1/s1 C27H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12012 InChIKey HTYJHFRYROLBDM-YINSCCIPSA-I Marvin 26.1 7 2026-09-22 +CPD-12013 SMILE CCC(C)(O)C(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12013 InChI InChI=1S/C6H10O4/c1-3-6(2,10)4(7)5(8)9/h10H,3H2,1-2H3,(H,8,9)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12013 InChIKey YJVOWRAWFXRESP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12014 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1O C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12014 InChI InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16)/p-1 C13H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12014 InChIKey OMYMRCXOJJZYKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12015 SMILE COc1cc2c(CCN=C(C)[O-])c[nH]c2cc1OS([O-])(=O)=O C13H14N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-12015 InChI InChI=1S/C13H16N2O6S/c1-8(16)14-4-3-9-7-15-11-6-13(21-22(17,18)19)12(20-2)5-10(9)11/h5-7,15H,3-4H2,1-2H3,(H,14,16)(H,17,18,19)/p-2 C13H14N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-12015 InChIKey QQEILXDLZRLTME-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12016 SMILE CC([O-])=NCCc1c[nH]c2ccc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)cc12 C18H20N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12016 InChI InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/p-2/t13-,14-,15+,16-,18+/m0/s1 C18H20N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12016 InChIKey DRKQFNYKSNWOTC-RNGZQALNSA-L Marvin 26.1 7 2026-09-22 +CPD-12017 SMILE CC([O-])=NCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C12H12N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-12017 InChI InChI=1S/C12H14N2O5S/c1-8(15)13-5-4-9-7-14-12-3-2-10(6-11(9)12)19-20(16,17)18/h2-3,6-7,14H,4-5H2,1H3,(H,13,15)(H,16,17,18)/p-2 C12H12N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-12017 InChIKey UCAJZNVFRVLULS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12018 SMILE COc1ccc2[nH]cc(CC[NH3+])c2c1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12018 InChI InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3/p+1 C11H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12018 InChIKey JTEJPPKMYBDEMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-12019 SMILE COc1ccc2[nH]cc(CC=O)c2c1 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12019 InChI InChI=1S/C11H11NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,5-7,12H,4H2,1H3 C11H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12019 InChIKey XVHHCGDXCDKKLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12020 SMILE COc1ccc2[nH]cc(CC([O-])=O)c2c1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-12020 InChI InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)/p-1 C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-12020 InChIKey COCNDHOPIHDTHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12021 SMILE COc1ccc2[nH]cc(CCO)c2c1 C11H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12021 InChI InChI=1S/C11H13NO2/c1-14-9-2-3-11-10(6-9)8(4-5-13)7-12-11/h2-3,6-7,12-13H,4-5H2,1H3 C11H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12021 InChIKey QLWKTGDEPLRFAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12022 SMILE COc1ccc([NH+]=C[O-])c(c1)C(=O)CCN=C(C)[O-] C13H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12022 InChI InChI=1S/C13H16N2O4/c1-9(17)14-6-5-13(18)11-7-10(19-2)3-4-12(11)15-8-16/h3-4,7-8H,5-6H2,1-2H3,(H,14,17)(H,15,16)/p-1 C13H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12022 InChIKey JYWNYMJKURVPFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12023 SMILE COc1ccc(N)c(c1)C(=O)CCN=C(C)[O-] C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12023 InChI InChI=1S/C12H16N2O3/c1-8(15)14-6-5-12(16)10-7-9(17-2)3-4-11(10)13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)/p-1 C12H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12023 InChIKey RJQIZOKNUKRKTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12024 SMILE C[Se]C[C@H]([NH3+])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD-12024 InChI InChI=1S/C4H9NO2Se/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD-12024 InChIKey XDSSPSLGNGIIHP-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-12025 SMILE C[Se+](C)CC[C@H]([NH3+])C([O-])=O C6H14NO2Se 1 Marvin 26.1 7 2026-09-22 +CPD-12025 InChI InChI=1S/C6H13NO2Se/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m0/s1 C6H14NO2Se 1 Marvin 26.1 7 2026-09-22 +CPD-12025 InChIKey QALHNGMTIIHGNI-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +CPD-12027 SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12027 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(106)81(105)76(56-99)119-90)118-71(15)86(108)93-69(13)85(107)97-75(51-52-78(103)104)88(110)98-74(50-18-19-54-92)87(109)94-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,108)(H,94,109)(H,95,101)(H,96,102)(H,97,107)(H,98,110)(H,103,104)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90+,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12027 InChIKey DUBDBTMGOKVITM-VAWDPZMASA-E Marvin 26.1 7 2026-09-22 +CPD-12028 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12028 InChI InChI=1S/C64H107NO16P2/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-76-82(72,73)81-83(74,75)80-63-57(65-55(13)67)62(59(69)56(43-66)78-63)79-64-61(71)60(70)58(68)54(12)77-64/h23,25,27,29,31,33,35,37,39,41,54,56-64,66,68-71H,14-22,24,26,28,30,32,34,36,38,40,42-43H2,1-13H3,(H,65,67)(H,72,73)(H,74,75)/p-3/b45-25+,46-27-,47-29-,48-31-,49-33-,50-35-,51-37-,52-39-,53-41-/t54-,56+,57+,58-,59+,60+,61+,62+,63+,64-/m0/s1 C64H104NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12028 InChIKey LTCQFZLIKIMFIG-DRJIPIRHSA-K Marvin 26.1 7 2026-09-22 +CPD-12029 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O C70H114NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12029 InChI InChI=1S/C70H117NO21P2/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)41-42-85-93(81,82)92-94(83,84)91-68-59(71-56(13)74)67(60(76)58(44-73)87-68)90-69-63(79)61(77)65(55(12)86-69)88-70-64(80)62(78)66(89-70)57(75)43-72/h23,25,27,29,31,33,35,37,39,41,55,57-70,72-73,75-80H,14-22,24,26,28,30,32,34,36,38,40,42-44H2,1-13H3,(H,71,74)(H,81,82)(H,83,84)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-/t55-,57+,58+,59+,60+,61-,62+,63+,64+,65-,66-,67+,68+,69-,70+/m0/s1 C70H114NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12029 InChIKey CIWORBPAKLZHPO-GGMIFMEYSA-K Marvin 26.1 7 2026-09-22 +CPD-12030 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C76H124NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12030 InChI InChI=1S/C76H127NO26P2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)41-42-94-104(90,91)103-105(92,93)102-73-61(77-57(13)81)72(62(83)59(44-79)96-73)101-74-66(87)63(84)69(56(12)95-74)98-76-68(89)65(86)71(100-76)60(45-80)97-75-67(88)64(85)70(99-75)58(82)43-78/h23,25,27,29,31,33,35,37,39,41,56,58-76,78-80,82-89H,14-22,24,26,28,30,32,34,36,38,40,42-45H2,1-13H3,(H,77,81)(H,90,91)(H,92,93)/p-3/b47-25+,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67+,68+,69-,70-,71-,72+,73+,74-,75+,76+/m0/s1 C76H124NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12030 InChIKey RUVOVZNNKIXXAL-ZVNAIUDSSA-K Marvin 26.1 7 2026-09-22 +CPD-12031 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC([C@@H](CO)O[C@@H]2OC([C@H](O)CO[C@@H]3OC([C@H](O)CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C82H134NO31P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12031 InChI InChI=1S/C82H137NO31P2/c1-47(2)23-14-24-48(3)25-15-26-49(4)27-16-28-50(5)29-17-30-51(6)31-18-32-52(7)33-19-34-53(8)35-20-36-54(9)37-21-38-55(10)39-22-40-56(11)41-42-104-115(99,100)114-116(101,102)113-78-63(83-58(13)87)64(90)76(61(44-85)106-78)111-80-70(96)65(91)73(57(12)105-80)108-82-72(98)68(94)77(112-82)62(45-86)107-81-71(97)67(93)75(110-81)60(89)46-103-79-69(95)66(92)74(109-79)59(88)43-84/h23,25,27,29,31,33,35,37,39,41,57,59-82,84-86,88-98H,14-22,24,26,28,30,32,34,36,38,40,42-46H2,1-13H3,(H,83,87)(H,99,100)(H,101,102)/p-3/b48-25+,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-/t57-,59+,60+,61+,62+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73-,74?,75?,76+,77?,78-,79+,80-,81+,82+/m0/s1 C82H134NO31P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12031 InChIKey LPTDBNUBCLDANU-QVJGQXIASA-K Marvin 26.1 7 2026-09-22 +CPD-12032 SMILE OOC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12032 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)14(21-19)15-13(18)11-6-5-10(17)7-12(11)20-15/h1-7,14-17,19H C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12032 InChIKey WNOROHFPPLKOAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12033 SMILE OC(C1Oc2cc(O)ccc2C1=O)c1ccc(O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-12033 InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13(18)15-14(19)11-6-5-10(17)7-12(11)20-15/h1-7,13,15-18H C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-12033 InChIKey KOUAZSKCURTENM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12036 SMILE Oc1ccc2C(=O)C(Oc2c1)C1OC11C=CC(=O)C=C1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12036 InChI InChI=1S/C15H10O5/c16-8-3-5-15(6-4-8)14(20-15)13-12(18)10-2-1-9(17)7-11(10)19-13/h1-7,13-14,17H C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12036 InChIKey TYTGARXNZIJWFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12037 SMILE Oc1ccc(\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-12037 InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)7-14-15(18)12-6-5-11(17)8-13(12)19-14/h1-8,16-17H/b14-7- C15H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-12037 InChIKey KEZLDSPIRVZOKZ-AUWJEWJLSA-N Marvin 26.1 7 2026-09-22 +CPD-12038 SMILE Oc1ccc(O\C=C2/Oc3cc(O)ccc3C2=O)cc1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12038 InChI InChI=1S/C15H10O5/c16-9-1-4-11(5-2-9)19-8-14-15(18)12-6-3-10(17)7-13(12)20-14/h1-8,16-17H/b14-8- C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12038 InChIKey FWGBWKVDBZNNET-ZSOIEALJSA-N Marvin 26.1 7 2026-09-22 +CPD-12039 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C55H89O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12039 InChI 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WTCKJYQWPPSOES-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12069 SMILE ON(CCCCC(N=C([O-])C1CO\C(N1)=C1\C=CC=CC1=O)C(=O)OCCC([O-])=NC1CCCCN(O)C1=O)C(=O)C=O C27H33N5O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12069 InChI InChI=1S/C27H35N5O11/c33-15-23(36)31(40)12-5-4-9-19(29-24(37)20-16-43-25(30-20)17-7-1-2-10-21(17)34)27(39)42-14-11-22(35)28-18-8-3-6-13-32(41)26(18)38/h1-2,7,10,15,18-20,30,40-41H,3-6,8-9,11-14,16H2,(H,28,35)(H,29,37)/p-2/b25-17- C27H33N5O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12069 InChIKey LTLRSSODKMOQEA-UQQQWYQISA-L Marvin 26.1 7 2026-09-22 +CPD-12071 SMILE CCCCCCCCCCCCCCC\C=C\C(=O)N(O)CCCCC(N=C([O-])C1COC(=N1)c1ccccc1O)C(=O)OC(C)CC([O-])=NC1CCCCN(O)C1=O C44H67N5O10 -2 Marvin 26.1 7 2026-09-22 +CPD-12071 InChI 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26.1 7 2026-09-22 +CPD-12077 SMILE CC[N+]([O-])=O C2H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12077 InChI InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3 C2H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12077 InChIKey MCSAJNNLRCFZED-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12078 SMILE [NH3+][C@@H](Cc1c[nH]c2ccc(Cl)cc12)C([O-])=O C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12078 InChI InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 C11H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12078 InChIKey TUKKZLIDCNWKIN-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-12079 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12079 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5-/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12079 InChIKey VJDOAZKNBQCAGE-UOWFLXDJSA-L Marvin 26.1 7 2026-09-22 +CPD-12080 SMILE OC[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12080 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4-,5+/m1/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12080 InChIKey VJDOAZKNBQCAGE-WDCZJNDASA-L Marvin 26.1 7 2026-09-22 +CPD-12082 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C50H65N13O12 -6 Marvin 26.1 7 2026-09-22 +CPD-12082 InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/p-6/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1 C50H65N13O12 -6 Marvin 26.1 7 2026-09-22 +CPD-12082 InChIKey CZGUSIXMZVURDU-JZXHSEFVSA-H Marvin 26.1 7 2026-09-22 +CPD-12083 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=O C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +CPD-12083 InChI InChI=1S/C41H62N12O11/c1-5-22(4)33(38(61)50-29(17-24-19-45-20-47-24)39(62)53-15-7-9-30(53)40(63)64)52-36(59)28(16-23-10-12-25(54)13-11-23)49-37(60)32(21(2)3)51-35(58)27(8-6-14-46-41(43)44)48-34(57)26(42)18-31(55)56/h10-13,19-22,26-30,32-33,54H,5-9,14-18,42H2,1-4H3,(H,45,47)(H,48,57)(H,49,60)(H,50,61)(H,51,58)(H,52,59)(H,55,56)(H,63,64)(H4,43,44,46)/p-5/t22-,26-,27-,28-,29-,30-,32-,33-/m0/s1 C41H57N12O11 -5 Marvin 26.1 7 2026-09-22 +CPD-12083 InChIKey PVHLMTREZMEJCG-GDTLVBQBSA-I Marvin 26.1 7 2026-09-22 +CPD-12084 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccccc2O)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD-12084 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-3-1-2-4-9(8)23/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD-12084 InChIKey AESBJQJIAHTCHE-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +CPD-12085 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O C13H19N6O8PS 0 Marvin 26.1 7 2026-09-22 +CPD-12085 InChI InChI=1S/C13H19N6O8PS/c14-5(2-29)13(22)27-28(23,24)25-1-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21,29H,1-2,14H2,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1 C13H19N6O8PS 0 Marvin 26.1 7 2026-09-22 +CPD-12085 InChIKey CHQCHJWWSCSGOJ-MACXSXHHSA-N Marvin 26.1 7 2026-09-22 +CPD-12086 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CSC(=O)c1ccccc1O C24H36N4O11PR2S2 1 Marvin 26.1 7 2026-09-22 +CPD-12087 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +CPD-12088 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 +CPD-12089 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)C1CSC(=N1)c1ccccc1O C27H36N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +CPD-12090 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(N1)C1CSC(=N1)c1ccccc1O C27H38N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +CPD-12091 SMILE CN1C(CSC1C1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +CPD-12092 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +CPD-12093 SMILE CN1[C@@H](SC[C@@H]1C([O-])=O)[C@@H]1CSC(=N1)c1ccccc1O C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12093 InChI InChI=1S/C14H16N2O3S2/c1-16-10(14(18)19)7-21-13(16)9-6-20-12(15-9)8-4-2-3-5-11(8)17/h2-5,9-10,13,17H,6-7H2,1H3,(H,18,19)/p-1/t9-,10+,13-/m0/s1 C14H15N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12093 InChIKey NYBZAGXTZXPYND-CWSCBRNRSA-M Marvin 26.1 7 2026-09-22 +CPD-12096 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CC[C@H]([NH3+])C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H80N18O22 -6 Marvin 26.1 7 2026-09-22 +CPD-12096 InChI InChI=1S/C56H86N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-44,60,75-76,79-81,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/p-6/t27?,28?,30-,31-,32-,33-,34-,36-,37-,38-,43-,44-/m0/s1 C56H80N18O22 -6 Marvin 26.1 7 2026-09-22 +CPD-12096 InChIKey CAMUVQJCDYXSPR-WXMKXDETSA-H Marvin 26.1 7 2026-09-22 +CPD-12097 SMILE [NH3+][C@@H](CCCN(O)C=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12097 InChI InChI=1S/C6H12N2O4/c7-5(6(10)11)2-1-3-8(12)4-9/h4-5,12H,1-3,7H2,(H,10,11)/t5-/m0/s1 C6H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12097 InChIKey KORLZEIJSHHTDW-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-12098 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH+]=C(N1)C(Cc1ccc(O)cc1)N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H84N18O21 -6 Marvin 26.1 7 2026-09-22 +CPD-12098 InChI InChI=1S/C56H90N18O21/c1-29(79)43-53(90)61-19-4-3-8-34(46(83)66-37(11-7-23-74(95)28-78)50(87)71-44(30(2)80)54(91)72-43)65-47(84)36(10-6-22-73(94)27-77)68-52(89)40(25-75)69-48(85)35(9-5-20-62-56(58)59)67-51(88)41(26-76)70-49(86)38-18-21-60-45(64-38)39(24-31-12-14-32(81)15-13-31)63-42(82)17-16-33(57)55(92)93/h12-15,27-30,33-41,43-44,75-76,79-81,94-95H,3-11,16-26,57H2,1-2H3,(H,60,64)(H,61,90)(H,63,82)(H,65,84)(H,66,83)(H,67,88)(H,68,89)(H,69,85)(H,70,86)(H,71,87)(H,72,91)(H,92,93)(H4,58,59,62)/p-6/t29?,30?,33-,34-,35-,36-,37-,38-,39?,40-,41-,43-,44-/m0/s1 C56H84N18O21 -6 Marvin 26.1 7 2026-09-22 +CPD-12098 InChIKey XXKMKYGWXRCAHF-UMOUNTSTSA-H Marvin 26.1 7 2026-09-22 +CPD-12099 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C48H82O18 0 Marvin 26.1 7 2026-09-22 +CPD-12099 InChI InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,45-,46+,47+,48-/m0/s1 C48H82O18 0 Marvin 26.1 7 2026-09-22 +CPD-12099 InChIKey ZRBFCAALKKNCJG-SJYBZOGZSA-N Marvin 26.1 7 2026-09-22 +CPD-121 SMILE O[C@@H](C([O-])=O)c1ccccc1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-121 InChI InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/p-1/t7-/m1/s1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-121 InChIKey IWYDHOAUDWTVEP-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +CPD-12100 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +CPD-12100 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +CPD-12100 InChIKey SWIROVJVGRGSPO-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +CPD-12101 SMILE CC(=O)N(O)CCC[C@H]([NH3+])C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12101 InChI InChI=1S/C7H14N2O4/c1-5(10)9(13)4-2-3-6(8)7(11)12/h6,13H,2-4,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12101 InChIKey LUZHSHCYVQASCO-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD-12102 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C42H72O13 0 Marvin 26.1 7 2026-09-22 +CPD-12102 InChI InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42-/m0/s1 C42H72O13 0 Marvin 26.1 7 2026-09-22 +CPD-12102 InChIKey RWXIFXNRCLMQCD-JBVRGBGGSA-N Marvin 26.1 7 2026-09-22 +CPD-12104 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O8 0 Marvin 26.1 7 2026-09-22 +CPD-12104 InChI InChI=1S/C36H62O8/c1-20(2)10-9-14-36(8,42)21-11-16-35(7)27(21)22(38)18-25-33(5)15-13-26(32(3,4)24(33)12-17-34(25,35)6)44-31-30(41)29(40)28(39)23(19-37)43-31/h10,21-31,37-42H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1 C36H62O8 0 Marvin 26.1 7 2026-09-22 +CPD-12104 InChIKey CKUVNOCSBYYHIS-IRFFNABBSA-N Marvin 26.1 7 2026-09-22 +CPD-12111 SMILE [O-]C1=CC(=O)Oc2ccccc12 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12111 InChI InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H/p-1 C9H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12111 InChIKey VXIXUWQIVKSKSA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccccc1O C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12112 InChI InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12112 InChIKey YTKKDFTVSNSVEE-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-12113 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1O C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12113 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,19,23-25,29,38,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12113 InChIKey KPFCZRFJEMLQFE-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-12114 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C(/[O-])c1ccccc1O C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-12114 InChI InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-5-3-4-6-17(16)38)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/b18-11-/t19-,23-,24-,25+,29-/m1/s1 C30H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-12114 InChIKey DVKICQVYPFLMFO-UXIZECEMSA-H Marvin 26.1 7 2026-09-22 +CPD-12115 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-12115 InChI InChI=1S/C50H72O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,51-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-12115 InChIKey FGYPGICSXJEKCG-AENDIINCSA-N Marvin 26.1 7 2026-09-22 +CPD-12116 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-12116 InChI InChI=1S/C40H56O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29,41-42H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-12116 InChIKey UFAXPZAZHZPELJ-ROTSUDQPSA-N Marvin 26.1 7 2026-09-22 +CPD-12117 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C45H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-12117 InChI InChI=1S/C45H64O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33,46-47H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-12117 InChIKey UFZDIMBXTVRBDS-SSQLMYNASA-N Marvin 26.1 7 2026-09-22 +CPD-12118 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C55H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-12118 InChI InChI=1S/C55H80O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41,56-57H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-12118 InChIKey WJUVWMHFGHNQJZ-RNFPTGGASA-N Marvin 26.1 7 2026-09-22 +CPD-12119 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C60H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-12119 InChI InChI=1S/C60H88O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45,61-62H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-12119 InChIKey FNBTZSJWSSLPPL-ALCXCGRTSA-N Marvin 26.1 7 2026-09-22 +CPD-12120 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C65H96O2 0 Marvin 26.1 7 2026-09-22 +CPD-12120 InChI InChI=1S/C65H96O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H96O2 0 Marvin 26.1 7 2026-09-22 +CPD-12120 InChIKey WVRZWRAIHITKPI-SOKMHQJSSA-N Marvin 26.1 7 2026-09-22 +CPD-12121 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C70H104O2 0 Marvin 26.1 7 2026-09-22 +CPD-12121 InChI InChI=1S/C70H104O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53,71-72H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H104O2 0 Marvin 26.1 7 2026-09-22 +CPD-12121 InChIKey NKCMHMXWLADGOV-RVHIBIGXSA-N Marvin 26.1 7 2026-09-22 +CPD-12122 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O C75H112O2 0 Marvin 26.1 7 2026-09-22 +CPD-12122 InChI InChI=1S/C75H112O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57,76-77H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H112O2 0 Marvin 26.1 7 2026-09-22 +CPD-12122 InChIKey HPJVTYODWHYFMV-ZNWIKROFSA-N Marvin 26.1 7 2026-09-22 +CPD-12124 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-12124 InChI InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-12124 InChIKey ZVENTDGZQVBWNA-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +CPD-12125 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C46H66O2 0 Marvin 26.1 7 2026-09-22 +CPD-12125 InChI InChI=1S/C46H66O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32,47-48H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H66O2 0 Marvin 26.1 7 2026-09-22 +CPD-12125 InChIKey VFGNPJRRTKMYKN-LJWNYQGCSA-N Marvin 26.1 7 2026-09-22 +CPD-12126 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C56H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-12126 InChI InChI=1S/C56H82O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40,57-58H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-12126 InChIKey KNWZIPKBOGOFFC-UVZVDVBNSA-N Marvin 26.1 7 2026-09-22 +CPD-12127 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C61H90O2 0 Marvin 26.1 7 2026-09-22 +CPD-12127 InChI InChI=1S/C61H90O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44,62-63H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H90O2 0 Marvin 26.1 7 2026-09-22 +CPD-12127 InChIKey WLKIROMWGYXJMA-UQUNHUMXSA-N Marvin 26.1 7 2026-09-22 +CPD-12128 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C66H98O2 0 Marvin 26.1 7 2026-09-22 +CPD-12128 InChI InChI=1S/C66H98O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48,67-68H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H98O2 0 Marvin 26.1 7 2026-09-22 +CPD-12128 InChIKey ZXHQKRGMWKZWGN-RYZSZPJESA-N Marvin 26.1 7 2026-09-22 +CPD-12129 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C71H106O2 0 Marvin 26.1 7 2026-09-22 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0 Marvin 26.1 7 2026-09-22 +CPD-12163 InChIKey ORDAZKGHSNRHTD-UXHICEINSA-N Marvin 26.1 7 2026-09-22 +CPD-12164 SMILE [O-]P([O-])(=O)OCCCc1c[nH]c2ccccc12 C11H12NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-12164 InChI InChI=1S/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2 C11H12NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-12164 InChIKey NKEZSFZOUIIZFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12165 SMILE COc1cc2OC[C@H]3Oc4c(ccc5OC(C)(C)C=Cc45)C(=O)[C@@]3(O)c2cc1OC C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12165 InChI InChI=1S/C23H22O7/c1-22(2)8-7-12-15(30-22)6-5-13-20(12)29-19-11-28-16-10-18(27-4)17(26-3)9-14(16)23(19,25)21(13)24/h5-10,19,25H,11H2,1-4H3/t19-,23-/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12165 InChIKey AQBZCCQCDWNNJQ-AUSIDOKSSA-N Marvin 26.1 7 2026-09-22 +CPD-12166 SMILE O[C@@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-12166 InChI InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5-/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-12166 InChIKey KKZFLSZAWCYPOC-LMVFSUKVSA-L Marvin 26.1 7 2026-09-22 +CPD-12167 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@@]3(O)c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12167 InChI InChI=1S/C23H22O7/c1-11(2)16-7-13-15(29-16)6-5-12-21(13)30-20-10-28-17-9-19(27-4)18(26-3)8-14(17)23(20,25)22(12)24/h5-6,8-9,16,20,25H,1,7,10H2,2-4H3/t16-,20-,23-/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12167 InChIKey JFVKWCYZKMUTLH-AYPBNUJASA-N Marvin 26.1 7 2026-09-22 +CPD-12170 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12170 InChI InChI=1S/C20H38O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h11,14,19,21H,2-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b14-11-/t19-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12170 InChIKey OONXYOAWMIVMCI-KWRJMZDGSA-M Marvin 26.1 7 2026-09-22 +CPD-12172 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5cc(O)c4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12172 InChI InChI=1S/C23H22O7/c1-10(2)14-6-12-16(29-14)7-13(24)21-22(25)20-11-5-17(26-3)18(27-4)8-15(11)28-9-19(20)30-23(12)21/h5,7-8,14,19-20,24H,1,6,9H2,2-4H3/t14-,19-,20+/m1/s1 C23H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-12172 InChIKey ZPEHYKMRUBEPSQ-XMCHAPAWSA-N Marvin 26.1 7 2026-09-22 +CPD-12173 SMILE C[C@@H](CO)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12173 InChI InChI=1S/C25H42N7O18P3S/c1-13(8-33)24(38)54-7-6-27-15(34)4-5-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,17+,18+,19-,23+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 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InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-12186 InChIKey SLRNWACWRVGMKD-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-12187 SMILE COc1cc(\C=C\C(\O)=C\C(=O)\C=C\c2ccc(O)cc2)ccc1O C20H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-12187 InChI InChI=1S/C20H18O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-13,21,23-24H,1H3/b9-4+,10-5+,18-13- C20H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-12187 InChIKey UEPVWRDHSPMIAZ-IZTHOABVSA-N Marvin 26.1 7 2026-09-22 +CPD-12188 SMILE O\C(\C=C\c1ccc(O)cc1)=C/C(=O)/C=C/c1ccc(O)cc1 C19H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-12188 InChI InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-13,20-22H/b11-5+,12-6+,18-13- C19H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-12188 InChIKey YXAKCQIIROBKOP-HSSGTREWSA-N Marvin 26.1 7 2026-09-22 +CPD-12189 SMILE CCCCCCCC\C=C/CCCCCCCCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12189 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/p-1/b10-9- C20H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12189 InChIKey BITHHVVYSMSWAG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-12191 SMILE CC\C=C/CCC(O)C\C(C)=C(\C)CCCCCCCCCC([O-])=O C22H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12191 InChI InChI=1S/C22H40O3/c1-4-5-6-13-16-21(23)18-20(3)19(2)15-12-10-8-7-9-11-14-17-22(24)25/h5-6,21,23H,4,7-18H2,1-3H3,(H,24,25)/p-1/b6-5-,20-19- C22H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12191 InChIKey XTJZWXWDOCJQTN-DTHJDAIJSA-M Marvin 26.1 7 2026-09-22 +CPD-12192 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12192 InChI InChI=1S/C18H32O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h3-4,9,12,17,19H,2,5-8,10-11,13-16H2,1H3,(H,20,21)/p-1/b4-3-,12-9-/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12192 InChIKey OKIDIWHWTIMACU-MNEPGTOVSA-M Marvin 26.1 7 2026-09-22 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C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C248H402N55O98P2R3 -2 Marvin 26.1 7 2026-09-22 +CPD-12231 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-22 +CPD-12231 InChI InChI=1S/C135H220N16O49P2/c1-71(2)37-25-38-72(3)39-26-40-73(4)41-27-42-74(5)43-28-44-75(6)45-29-46-76(7)47-30-48-77(8)49-31-50-78(9)51-32-52-79(10)53-33-54-80(11)55-34-56-81(12)65-66-189-201(185,186)200-202(187,188)199-135-109(147-93(24)159)117(191-89(20)123(170)139-85(16)121(168)151-99(131(183)184)62-64-105(161)149-97(60-36-58-95(137)129(179)180)125(172)141-83(14)119(166)143-87(18)127(175)176)115(103(70-155)195-135)198-133-107(145-91(22)157)112(164)113(101(68-153)193-133)196-134-108(146-92(23)158)116(114(102(69-154)194-134)197-132-106(144-90(21)156)111(163)110(162)100(67-152)192-132)190-88(19)122(169)138-84(15)120(167)150-98(130(181)182)61-63-104(160)148-96(59-35-57-94(136)128(177)178)124(171)140-82(13)118(165)142-86(17)126(173)174/h37,39,41,43,45,47,49,51,53,55,65,82-89,94-103,106-117,132-135,152-155,162-164H,25-36,38,40,42,44,46,48,50,52,54,56-64,66-70,136-137H2,1-24H3,(H,138,169)(H,139,170)(H,140,171)(H,141,172)(H,142,165)(H,143,166)(H,144,156)(H,145,157)(H,146,158)(H,147,159)(H,148,160)(H,149,161)(H,150,167)(H,151,168)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-19/b72-39+,73-41+,74-43-,75-45-,76-47-,77-49-,78-51-,79-53-,80-55-,81-65-/t82-,83-,84+,85+,86-,87-,88-,89-,94-,95-,96+,97+,98-,99-,100-,101-,102-,103-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,132+,133+,134-,135-/m1/s1 C135H201N16O49P2 -19 Marvin 26.1 7 2026-09-22 +CPD-12231 InChIKey YCEYFMFATQTSRQ-CLOLGSKGSA-A Marvin 26.1 7 2026-09-22 +CPD-12232 SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc2OC(C(C([O-])=NCCCCNC(N)=[NH2+])c2c1)c1ccc(O)cc1 C28H39N8O4 1 Marvin 26.1 7 2026-09-22 +CPD-12232 InChI InChI=1S/C28H38N8O4/c29-27(30)35-15-3-1-13-33-23(38)12-6-18-5-11-22-21(17-18)24(25(40-22)19-7-9-20(37)10-8-19)26(39)34-14-2-4-16-36-28(31)32/h5-12,17,24-25,37H,1-4,13-16H2,(H,33,38)(H,34,39)(H4,29,30,35)(H4,31,32,36)/p+1/b12-6+ C28H39N8O4 1 Marvin 26.1 7 2026-09-22 +CPD-12232 InChIKey KVYNYRIOAYQBFK-WUXMJOGZSA-O Marvin 26.1 7 2026-09-22 +CPD-12236 SMILE COc1cc(\C=C\C(\O)=N\CCCCNC(N)=[NH2+])ccc1O C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-12236 InChI InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/p+1/b7-5+ C15H23N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-12236 InChIKey UBMDAKWARMURDL-FNORWQNLSA-O Marvin 26.1 7 2026-09-22 +CPD-12237 SMILE NC(=[NH2+])NCC(O)CC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-12237 InChI InChI=1S/C14H20N4O3/c15-14(16)18-9-12(20)7-8-17-13(21)6-3-10-1-4-11(19)5-2-10/h1-6,12,19-20H,7-9H2,(H,17,21)(H4,15,16,18)/p+1/b6-3+ C14H21N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-12237 InChIKey ZOASRUGREWIJSO-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-22 +CPD-12242 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12242 InChI InChI=1S/C96H160N10O26P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-126-133(122,123)132-134(124,125)131-96-84(104-76(18)110)88(87(80(59-108)129-96)130-95-83(103-75(17)109)86(114)85(113)79(58-107)128-95)127-74(16)92(118)100-72(14)91(117)106-77(89(98)115)52-53-81(111)105-78(51-19-20-55-99-82(112)57-97)93(119)101-71(13)90(116)102-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-80,83-88,95-96,107-108,113-114H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,97H2,1-18H3,(H2,98,115)(H,99,112)(H,100,118)(H,101,119)(H,102,116)(H,103,109)(H,104,110)(H,105,111)(H,106,117)(H,120,121)(H,122,123)(H,124,125)/p-11/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,83-,84-,85-,86-,87-,88-,95+,96-/m1/s1 C96H149N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12242 InChIKey VCKYTGCICDTHCU-OQUIGZRYSA-C Marvin 26.1 7 2026-09-22 +CPD-12243 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-22 +CPD-12243 InChI InChI=1S/C100H166N12O28P2/c1-62(2)31-21-32-63(3)33-22-34-64(4)35-23-36-65(5)37-24-38-66(6)39-25-40-67(7)41-26-42-68(8)43-27-44-69(9)45-28-46-70(10)47-29-48-71(11)49-30-50-72(12)54-56-134-141(130,131)140-142(132,133)139-100-88(110-78(18)116)92(91(82(61-114)137-100)138-99-87(109-77(17)115)90(122)89(121)81(60-113)136-99)135-76(16)96(126)106-74(14)95(125)112-79(93(102)123)52-53-83(117)111-80(97(127)107-73(13)94(124)108-75(15)98(128)129)51-19-20-55-103-85(119)58-105-86(120)59-104-84(118)57-101/h31,33,35,37,39,41,43,45,47,49,54,73-76,79-82,87-92,99-100,113-114,121-122H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-61,101H2,1-18H3,(H2,102,123)(H,103,119)(H,104,118)(H,105,120)(H,106,126)(H,107,127)(H,108,124)(H,109,115)(H,110,116)(H,111,117)(H,112,125)(H,128,129)(H,130,131)(H,132,133)/p-13/b63-33+,64-35+,65-37-,66-39-,67-41-,68-43-,69-45-,70-47-,71-49-,72-54-/t73-,74+,75-,76-,79-,80+,81-,82-,87-,88-,89-,90-,91-,92-,99+,100-/m1/s1 C100H153N12O28P2 -13 Marvin 26.1 7 2026-09-22 +CPD-12243 InChIKey IHRUXPZJMOQNMD-JUFGKSSKSA-A Marvin 26.1 7 2026-09-22 +CPD-12245 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@H](O)[C@H](C)O1)c(Cl)c2 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +CPD-12245 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-6/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 C66H69Cl2N9O24 -6 Marvin 26.1 7 2026-09-22 +CPD-12245 InChIKey MYPYJXKWCTUITO-PEXDLSFLSA-H Marvin 26.1 7 2026-09-22 +CPD-12247 SMILE C[C@@H]([NH3+])C(=O)O[C@H](C)C([O-])=O C6H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD-12247 InChI InChI=1S/C6H11NO4/c1-3(7)6(10)11-4(2)5(8)9/h3-4H,7H2,1-2H3,(H,8,9)/t3-,4-/m1/s1 C6H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD-12247 InChIKey QLYOONKPELZQGZ-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +CPD-12249 SMILE C[C@@H]([NH3+])C([O-])=N[C@H](CO)C([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12249 InChI InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/p-1/t3-,4-/m1/s1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12249 InChIKey IPWKGIFRRBGCJO-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +CPD-12251 SMILE CC(C)CCCCCCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc([C@H](O)[C@H]4N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc(O)cc(c6)[C@H]([NH+]=C4[O-])C([O-])=NCC([O-])=N[C@@H]4c6cc(O)c(O)c(c6)-c6c(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)cc(O)cc6C(N=C([O-])[C@@H](N=C4[O-])[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])c4ccc(Oc1ccc2)c(Cl)c4)C(O)=O)c5)c(Cl)c3 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-22 +CPD-12251 InChI InChI=1S/C88H99Cl2N9O35/c1-33(2)9-6-4-5-7-12-58(108)94-67-75(116)72(113)56(31-101)131-87(67)134-79-51-10-8-11-52(79)128-50-18-14-36(22-47(50)90)78(133-86-66(93-34(3)103)74(115)71(112)55(30-100)130-86)68-84(123)97-64(85(124)125)44-26-40(105)27-54(129-88-77(118)76(117)73(114)57(32-102)132-88)60(44)45-21-38(23-49(107)69(45)110)63(82(121)99-68)95-59(109)29-92-81(120)62-37-19-39(104)25-42(20-37)127-53-24-35(13-17-48(53)106)61(91)80(119)98-65(83(122)96-62)70(111)43-16-15-41(126-51)28-46(43)89/h8,10-11,13-28,33,55-57,61-68,70-78,86-88,100-102,104-107,110-118H,4-7,9,12,29-32,91H2,1-3H3,(H,92,120)(H,93,103)(H,94,108)(H,95,109)(H,96,122)(H,97,123)(H,98,119)(H,99,121)(H,124,125)/p-6/t55-,56-,57-,61-,62+,63-,64?,65-,66-,67-,68+,70+,71-,72-,73-,74-,75-,76+,77+,78-,86+,87+,88+/m1/s1 C88H93Cl2N9O35 -6 Marvin 26.1 7 2026-09-22 +CPD-12251 InChIKey IFIXYWFNCPZABG-LYYLGOBCSA-H Marvin 26.1 7 2026-09-22 +CPD-12252 SMILE CCC[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12252 InChI InChI=1S/C5H10O3/c1-2-3-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12252 InChIKey JRHWHSJDIILJAT-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-12253 SMILE CC[C@@H](O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12253 InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12253 InChIKey AFENDNXGAFYKQO-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +CPD-12255 SMILE [NH3+][C@H](CCO)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12255 InChI InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12255 InChIKey UKAUYVFTDYCKQA-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +CPD-12258 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12258 InChI InChI=1S/C37H60N8O25P2/c1-15(30(53)43-20(35(58)59)8-9-23(48)42-19(7-5-6-11-38)32(55)40-16(2)34(56)57)39-31(54)17(3)66-29-25(41-18(4)47)36(68-21(13-46)27(29)51)69-72(63,64)70-71(61,62)65-14-22-26(50)28(52)33(67-22)45-12-10-24(49)44-37(45)60/h10,12,15-17,19-22,25-29,33,36,46,50-52H,5-9,11,13-14,38H2,1-4H3,(H,39,54)(H,40,55)(H,41,47)(H,42,48)(H,43,53)(H,56,57)(H,58,59)(H,61,62)(H,63,64)(H,44,49,60)/p-9/t15-,16+,17+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,36+/m0/s1 C37H51N8O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12258 InChIKey FOEDSVRZGQIXSP-XSOIKTQOSA-E Marvin 26.1 7 2026-09-22 +CPD-12259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-22 +CPD-12259 InChI InChI=1S/C153H252N28O53P2/c1-83(2)39-29-40-84(3)41-30-42-85(4)43-31-44-86(5)45-32-46-87(6)47-33-48-88(7)49-34-50-89(8)51-35-52-90(9)53-36-54-91(10)55-37-56-92(11)57-38-58-93(12)65-68-223-235(219,220)234-236(221,222)233-153-129(177-105(24)189)137(225-101(20)145(212)169-97(16)143(210)181-107(139(157)206)62-64-115(191)179-109(147(214)171-95(14)141(208)173-99(18)149(217)218)60-26-28-67-159-119(195)72-163-123(199)76-167-125(201)78-165-121(197)74-161-117(193)70-155)135(113(82-185)229-153)232-151-127(175-103(22)187)132(204)133(111(80-183)227-151)230-152-128(176-104(23)188)136(134(112(81-184)228-152)231-150-126(174-102(21)186)131(203)130(202)110(79-182)226-150)224-100(19)144(211)168-96(15)142(209)180-106(138(156)205)61-63-114(190)178-108(146(213)170-94(13)140(207)172-98(17)148(215)216)59-25-27-66-158-118(194)71-162-122(198)75-166-124(200)77-164-120(196)73-160-116(192)69-154/h39,41,43,45,47,49,51,53,55,57,65,94-101,106-113,126-137,150-153,182-185,202-204H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-82,154-155H2,1-24H3,(H2,156,205)(H2,157,206)(H,158,194)(H,159,195)(H,160,192)(H,161,193)(H,162,198)(H,163,199)(H,164,196)(H,165,197)(H,166,200)(H,167,201)(H,168,211)(H,169,212)(H,170,213)(H,171,214)(H,172,207)(H,173,208)(H,174,186)(H,175,187)(H,176,188)(H,177,189)(H,178,190)(H,179,191)(H,180,209)(H,181,210)(H,215,216)(H,217,218)(H,219,220)(H,221,222)/p-28/b84-41+,85-43+,86-45-,87-47-,88-49-,89-51-,90-53-,91-55-,92-57-,93-65-/t94-,95-,96+,97+,98-,99-,100-,101-,106-,107-,108+,109+,110-,111-,112-,113-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,150+,151+,152+,153-/m1/s1 C153H224N28O53P2 -28 Marvin 26.1 7 2026-09-22 +CPD-12259 InChIKey YDLQGHNIONNLSM-GXEJEKFUSA-A Marvin 26.1 7 2026-09-22 +CPD-12260 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-22 +CPD-12260 InChI InChI=1S/C130H212N16O49P2/c1-67(2)35-24-36-68(3)37-25-38-69(4)39-26-40-70(5)41-27-42-71(6)43-28-44-72(7)45-29-46-73(8)47-30-48-74(9)49-31-50-75(10)51-32-52-76(11)61-62-184-196(180,181)195-197(182,183)194-130-104(142-88(23)154)112(186-84(19)118(165)134-80(15)116(163)146-94(126(178)179)58-60-100(156)144-92(56-34-54-90(132)124(174)175)120(167)136-78(13)114(161)138-82(17)122(170)171)110(98(66-150)190-130)193-128-102(140-86(21)152)107(159)108(96(64-148)188-128)191-129-103(141-87(22)153)111(109(97(65-149)189-129)192-127-101(139-85(20)151)106(158)105(157)95(63-147)187-127)185-83(18)117(164)133-79(14)115(162)145-93(125(176)177)57-59-99(155)143-91(55-33-53-89(131)123(172)173)119(166)135-77(12)113(160)137-81(16)121(168)169/h35,37,39,41,43,45,47,49,51,61,77-84,89-98,101-112,127-130,147-150,157-159H,24-34,36,38,40,42,44,46,48,50,52-60,62-66,131-132H2,1-23H3,(H,133,164)(H,134,165)(H,135,166)(H,136,167)(H,137,160)(H,138,161)(H,139,151)(H,140,152)(H,141,153)(H,142,154)(H,143,155)(H,144,156)(H,145,162)(H,146,163)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)/p-19/b68-37+,69-39+,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-61-/t77-,78-,79+,80+,81-,82-,83-,84-,89-,90-,91+,92+,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,127+,128+,129+,130-/m1/s1 C130H193N16O49P2 -19 Marvin 26.1 7 2026-09-22 +CPD-12260 InChIKey XZWVBMCLWBSYKN-HHBFEEODSA-A Marvin 26.1 7 2026-09-22 +CPD-12261 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](CCC[C@H](N=C([O-])CC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](C)O[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)[O-])[C@H](O[C@H](C)C(O)=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])C(O)=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C(O)=N[C@@H](C)C(O)=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-22 +CPD-12261 InChI InChI=1S/C267H433N31O96P4/c1-140(2)72-48-74-142(5)76-50-78-144(7)80-52-82-146(9)84-54-86-148(11)88-56-90-150(13)92-58-94-152(15)96-60-98-154(17)100-62-102-156(19)104-64-106-158(21)108-66-110-160(23)128-130-371-395(363,364)393-397(367,368)391-266-215(288-183(46)313)231(375-175(38)243(335)273-167(30)238(330)297-194(257(357)358)121-125-206(316)291-189(116-69-113-186(269)253(349)350)246(338)276-163(26)234(326)280-171(34)250(343)344)227(203(138-305)383-266)389-262-211(284-179(42)309)221(323)223(199(134-301)379-262)386-265-214(287-182(45)312)230(226(202(137-304)382-265)388-261-210(283-178(41)308)220(322)218(320)198(133-300)378-261)374-174(37)242(334)272-166(29)237(329)296-195(258(359)360)122-126-207(317)292-190(117-70-114-187(270)254(351)352)247(339)278-169(32)240(332)294-192(255(353)354)119-71-118-191(248(340)277-164(27)235(327)281-172(35)251(345)346)293-208(318)127-123-196(259(361)362)298-239(331)168(31)274-244(336)176(39)376-232-216(289-184(47)314)267(392-398(369,370)394-396(365,366)372-131-129-161(24)111-67-109-159(22)107-65-105-157(20)103-63-101-155(18)99-61-97-153(16)95-59-93-151(14)91-57-89-149(12)87-55-85-147(10)83-53-81-145(8)79-51-77-143(6)75-49-73-141(3)4)384-204(139-306)228(232)390-263-212(285-180(43)310)222(324)224(200(135-302)380-263)385-264-213(286-181(44)311)229(225(201(136-303)381-264)387-260-209(282-177(40)307)219(321)217(319)197(132-299)377-260)373-173(36)241(333)271-165(28)236(328)295-193(256(355)356)120-124-205(315)290-188(115-68-112-185(268)252(347)348)245(337)275-162(25)233(325)279-170(33)249(341)342/h72-73,76-77,80-81,84-85,88-89,92-93,96-97,100-101,104-105,108-109,128-129,162-176,185-204,209-232,260-267,299-306,319-324H,48-71,74-75,78-79,82-83,86-87,90-91,94-95,98-99,102-103,106-107,110-127,130-139,268-270H2,1-47H3,(H,271,333)(H,272,334)(H,273,335)(H,274,336)(H,275,337)(H,276,338)(H,277,340)(H,278,339)(H,279,325)(H,280,326)(H,281,327)(H,282,307)(H,283,308)(H,284,309)(H,285,310)(H,286,311)(H,287,312)(H,288,313)(H,289,314)(H,290,315)(H,291,316)(H,292,317)(H,293,318)(H,294,332)(H,295,328)(H,296,329)(H,297,330)(H,298,331)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,351,352)(H,353,354)(H,355,356)(H,357,358)(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)/p-21/b142-76+,143-77+,144-80+,145-81+,146-84-,147-85+,148-88-,149-89-,150-92-,151-93-,152-96-,153-97-,154-100-,155-101-,156-104-,157-105-,158-108-,159-109-,160-128-,161-129-/t162-,163-,164-,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,185-,186-,187-,188+,189+,190+,191+,192-,193-,194-,195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,260-,261+,262+,263+,264-,265-,266-,267-/m1/s1 C267H412N31O96P4 -21 Marvin 26.1 7 2026-09-22 +CPD-12261 InChIKey DTMSLMOHTHSZJF-NBEMDSPVSA-A Marvin 26.1 7 2026-09-22 +CPD-12262 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C75H132O11 0 Marvin 26.1 7 2026-09-22 +CPD-12262 InChI InChI=1S/C75H132O11/c76-65-57-49-41-33-25-17-9-1-5-13-21-29-37-45-53-61-72(79)83-67-59-51-43-35-27-19-11-3-7-15-23-31-39-47-55-63-74(81)85-70-71(69-78)86-75(82)64-56-48-40-32-24-16-8-4-12-20-28-36-44-52-60-68-84-73(80)62-54-46-38-30-22-14-6-2-10-18-26-34-42-50-58-66-77/h1-8,18,20,26,28,71,76-78H,9-17,19,21-25,27,29-70H2/b5-1-,6-2-,7-3-,8-4-,26-18-,28-20-/t71-/m0/s1 C75H132O11 0 Marvin 26.1 7 2026-09-22 +CPD-12262 InChIKey BKCYEXYNNMDIJI-PNCSVTASSA-N Marvin 26.1 7 2026-09-22 +CPD-12263 SMILE CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/CC(O)CCCC)COC(=O)CCCCCCCCC\C=C/CC(O)CCCC C57H102O8 0 Marvin 26.1 7 2026-09-22 +CPD-12263 InChI InChI=1S/C57H102O8/c1-4-7-10-11-12-13-14-15-16-17-18-27-32-37-42-49-57(62)65-54(50-63-55(60)47-40-35-30-25-21-19-23-28-33-38-45-52(58)43-8-5-2)51-64-56(61)48-41-36-31-26-22-20-24-29-34-39-46-53(59)44-9-6-3/h12-13,15-16,33-34,38-39,52-54,58-59H,4-11,14,17-32,35-37,40-51H2,1-3H3/b13-12+,16-15+,38-33-,39-34- C57H102O8 0 Marvin 26.1 7 2026-09-22 +CPD-12263 InChIKey FBZUXZVZNSKVIG-XQRICNAWSA-N Marvin 26.1 7 2026-09-22 +CPD-12265 SMILE CCCCCCCCCCCC(=O)OC(CCCC)C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CC(CCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC\C=C\C\C=C\CCCCC C81H146O10 0 Marvin 26.1 7 2026-09-22 +CPD-12265 InChI InChI=1S/C81H146O10/c1-6-11-16-19-22-25-26-27-28-29-30-41-48-55-62-71-81(86)91-76(72-87-77(82)67-58-51-44-39-33-31-37-42-49-56-65-74(63-14-9-4)89-79(84)69-60-53-46-35-23-20-17-12-7-2)73-88-78(83)68-59-52-45-40-34-32-38-43-50-57-66-75(64-15-10-5)90-80(85)70-61-54-47-36-24-21-18-13-8-3/h22,25,27-28,49-50,56-57,74-76H,6-21,23-24,26,29-48,51-55,58-73H2,1-5H3/b25-22+,28-27+,56-49-,57-50- C81H146O10 0 Marvin 26.1 7 2026-09-22 +CPD-12265 InChIKey RIKUIOFNVSXJKT-CDYUWLHDSA-N Marvin 26.1 7 2026-09-22 +CPD-12266 SMILE [NH3+]C(CO)COP([O-])([O-])=O C3H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-12266 InChI InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1 C3H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-12266 InChIKey WDWYJNPKBKWDBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12269 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12269 InChI InChI=1S/C100H167N11O27P2/c1-61(2)33-23-34-62(3)35-24-36-63(4)37-25-38-64(5)39-26-40-65(6)41-27-42-66(7)43-28-44-67(8)45-29-46-68(9)47-30-48-69(10)49-31-50-70(11)51-32-52-71(12)56-58-132-139(128,129)138-140(130,131)137-100-86(109-79(20)115)90(89(83(60-113)135-100)136-99-85(108-78(19)114)88(118)87(117)82(59-112)134-99)133-77(18)96(124)105-75(16)95(123)111-80(91(102)119)54-55-84(116)110-81(97(125)106-74(15)94(122)107-76(17)98(126)127)53-21-22-57-103-93(121)73(14)104-92(120)72(13)101/h33,35,37,39,41,43,45,47,49,51,56,72-77,80-83,85-90,99-100,112-113,117-118H,21-32,34,36,38,40,42,44,46,48,50,52-55,57-60,101H2,1-20H3,(H2,102,119)(H,103,121)(H,104,120)(H,105,124)(H,106,125)(H,107,122)(H,108,114)(H,109,115)(H,110,116)(H,111,123)(H,126,127)(H,128,129)(H,130,131)/p-12/b62-35+,63-37+,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-51-,71-56-/t72-,73-,74+,75-,76+,77+,80+,81-,82+,83+,85+,86+,87+,88+,89+,90+,99-,100+/m0/s1 C100H155N11O27P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12269 InChIKey SPNUHDHMVZBORE-WMXZGDGASA-B Marvin 26.1 7 2026-09-22 +CPD-12271 SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12271 InChI InChI=1S/C97H162N10O26P2/c1-60(2)32-22-33-61(3)34-23-35-62(4)36-24-37-63(5)38-25-39-64(6)40-26-41-65(7)42-27-43-66(8)44-28-45-67(9)46-29-47-68(10)48-30-49-69(11)50-31-51-70(12)55-57-127-134(123,124)133-135(125,126)132-97-84(105-77(19)111)88(87(81(59-109)130-97)131-96-83(104-76(18)110)86(114)85(113)80(58-108)129-96)128-75(17)93(119)101-73(15)92(118)107-78(89(99)115)53-54-82(112)106-79(52-20-21-56-100-90(116)71(13)98)94(120)102-72(14)91(117)103-74(16)95(121)122/h32,34,36,38,40,42,44,46,48,50,55,71-75,78-81,83-88,96-97,108-109,113-114H,20-31,33,35,37,39,41,43,45,47,49,51-54,56-59,98H2,1-19H3,(H2,99,115)(H,100,116)(H,101,119)(H,102,120)(H,103,117)(H,104,110)(H,105,111)(H,106,112)(H,107,118)(H,121,122)(H,123,124)(H,125,126)/p-11/b61-34+,62-36+,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-,70-55-/t71-,72+,73-,74+,75+,78+,79-,80+,81+,83+,84+,85+,86+,87+,88+,96-,97+/m0/s1 C97H151N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12271 InChIKey HHWVNMOOAGWUFD-CHLVRUOESA-C Marvin 26.1 7 2026-09-22 +CPD-12272 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])[C@H](C)N=C([O-])[C@@H]([NH3+])CO)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12272 InChI InChI=1S/C46H75N11O29P2/c1-18(50-40(70)24(47)15-58)36(66)48-13-8-7-9-25(41(71)51-19(2)37(67)52-21(4)43(72)73)54-29(61)11-10-26(44(74)75)55-38(68)20(3)49-39(69)22(5)82-35-31(53-23(6)60)45(84-27(16-59)33(35)64)85-88(79,80)86-87(77,78)81-17-28-32(63)34(65)42(83-28)57-14-12-30(62)56-46(57)76/h12,14,18-22,24-28,31-35,42,45,58-59,63-65H,7-11,13,15-17,47H2,1-6H3,(H,48,66)(H,49,69)(H,50,70)(H,51,71)(H,52,67)(H,53,60)(H,54,61)(H,55,68)(H,72,73)(H,74,75)(H,77,78)(H,79,80)(H,56,62,76)/p-12/t18-,19+,20-,21+,22+,24-,25-,26+,27+,28+,31+,32+,33+,34+,35+,42+,45+/m0/s1 C46H63N11O29P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12272 InChIKey MHPXOXBTMGUQIU-DDEFLDRYSA-B Marvin 26.1 7 2026-09-22 +CPD-12274 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H]([NH3+])C(O)O[C@@H]1CO C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +CPD-12274 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)9(20)5(2-17)25-14(8)26-12-6(3-18)24-13(23)7(15)10(12)21/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +CPD-12274 InChIKey BXVPZDGOKHWNAM-UEVOBBHASA-N Marvin 26.1 7 2026-09-22 +CPD-12275 SMILE CC(O)CC(C)O C5H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12275 InChI InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 C5H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12275 InChIKey GTCCGKPBSJZVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12276 SMILE CC(O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-12276 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-12276 InChIKey PUPZLCDOIYMWBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12277 SMILE OC1CCCC(O)C1 C6H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12277 InChI InChI=1S/C6H12O2/c7-5-2-1-3-6(8)4-5/h5-8H,1-4H2 C6H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12277 InChIKey RLMGYIOTPQVQJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12278 SMILE [O-]C=NC(=O)\C=C/C([O-])=O C5H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-12278 InChI InChI=1S/C5H5NO4/c7-3-6-4(8)1-2-5(9)10/h1-3H,(H,9,10)(H,6,7,8)/p-2/b2-1- C5H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-12278 InChIKey HSKSAKBZUITULZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +CPD-12279 SMILE [O-]C(=O)C=[NH2+] C2H3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12279 InChI InChI=1S/C2H3NO2/c3-1-2(4)5/h1,3H,(H,4,5) C2H3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12279 InChIKey TVMUHOAONWHJBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12281 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12281 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(97)45-69(106)93-73-83(131-71(108)47-59(99)43-39-35-31-27-23-19-15-11-7-3)78(113)67(129-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(98)42-38-34-30-26-22-18-14-10-6-2)84(132-72(109)48-60(100)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(130-85)56-128-91(88(116)117)51-66(77(112)80(135-91)64(104)53-96)133-92(89(118)119)50-62(102)76(111)81(136-92)65(105)54-127-90(87(114)115)49-61(101)75(110)79(134-90)63(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12281 InChIKey CYXUODONHIAJMC-SGONGESZSA-E Marvin 26.1 7 2026-09-22 +CPD-12282 SMILE OCCCCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12282 InChI InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12282 InChIKey ZDHCZVWCTKTBRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12284 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12284 InChI InChI=1S/C92H166N2O44P2/c1-5-9-13-17-21-25-29-33-37-41-57(98)45-69(106)93-73-83(130-71(108)47-59(100)43-39-35-31-27-23-19-15-11-7-3)78(113)67(128-86(73)138-140(123,124)125)55-126-85-74(94-70(107)46-58(99)42-38-34-30-26-22-18-14-10-6-2)84(131-72(109)48-60(101)44-40-36-32-28-24-20-16-12-8-4)82(137-139(120,121)122)68(129-85)56-127-90(87(114)115)50-65(76(111)80(134-90)63(104)53-96)133-92(89(118)119)51-66(77(112)81(136-92)64(105)54-97)132-91(88(116)117)49-61(102)75(110)79(135-91)62(103)52-95/h57-68,73-86,95-105,110-113H,5-56H2,1-4H3,(H,93,106)(H,94,107)(H,114,115)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-9/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,90-,91-,92-/m1/s1 C92H157N2O44P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12284 InChIKey VTTDOFKNPMAETP-SGONGESZSA-E Marvin 26.1 7 2026-09-22 +CPD-12285 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +CPD-12285 InChI InChI=1S/C100H178N2O51P2/c1-5-9-13-17-21-25-29-33-37-41-59(106)45-73(116)101-77-89(144-75(118)47-61(108)43-39-35-31-27-23-19-15-11-7-3)83(124)71(142-92(77)153-155(136,137)138)57-139-91-78(102-74(117)46-60(107)42-38-34-30-26-22-18-14-10-6-2)90(145-76(119)48-62(109)44-40-36-32-28-24-20-16-12-8-4)88(152-154(133,134)135)72(143-91)58-141-98(94(127)128)51-69(81(122)86(149-98)67(114)55-105)147-100(96(131)132)52-70(146-99(95(129)130)50-64(111)80(121)85(150-99)66(113)54-104)82(123)87(151-100)68(115)56-140-97(93(125)126)49-63(110)79(120)84(148-97)65(112)53-103/h59-72,77-92,103-115,120-124H,5-58H2,1-4H3,(H,101,116)(H,102,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-10/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,97-,98-,99-,100-/m1/s1 C100H168N2O51P2 -10 Marvin 26.1 7 2026-09-22 +CPD-12285 InChIKey YUDIFBNYJUUXNK-CHQVSXKGSA-D Marvin 26.1 7 2026-09-22 +CPD-12286 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +CPD-12286 InChI InChI=1S/C76H143N2O33P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)77-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(78-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-79/h53-60,65-74,79-84,89-90H,5-52H2,1-4H3,(H,77,85)(H,78,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H134N2O33P3 -9 Marvin 26.1 7 2026-09-22 +CPD-12286 InChIKey IAPZNWXPUSJMBU-ACUQGRCXSA-E Marvin 26.1 7 2026-09-22 +CPD-12287 SMILE [Br-] Br -1 Marvin 26.1 7 2026-09-22 +CPD-12287 InChI InChI=1S/BrH/h1H/p-1 Br -1 Marvin 26.1 7 2026-09-22 +CPD-12287 InChIKey CPELXLSAUQHCOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12288 SMILE [NH3+][C@@H](Cc1ccc(O)c(I)c1)C([O-])=O C9H10INO3 0 Marvin 26.1 7 2026-09-22 +CPD-12288 InChI InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10INO3 0 Marvin 26.1 7 2026-09-22 +CPD-12288 InChIKey UQTZMGFTRHFAAM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-12290 SMILE [I-] I -1 Marvin 26.1 7 2026-09-22 +CPD-12290 InChI InChI=1S/HI/h1H/p-1 I -1 Marvin 26.1 7 2026-09-22 +CPD-12290 InChIKey XMBWDFGMSWQBCA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12294 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(CSC3=[N+](C)N=C(O)C(=O)[N-]3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-22 +CPD-12294 InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-1/b24-8-/t9-,15-/m1/s1 C18H17N8O7S3 -1 Marvin 26.1 7 2026-09-22 +CPD-12294 InChIKey PGSFBGXNEHRYRA-SPQHTLEESA-M Marvin 26.1 7 2026-09-22 +CPD-12295 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12295 InChI InChI=1S/C98H163N11O27P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(107-76(18)113)89(88(81(59-111)133-98)134-97-84(106-75(17)112)87(117)86(116)80(58-110)132-97)131-74(16)94(122)103-72(14)93(121)109-78(91(101)119)52-53-82(114)108-79(51-19-20-55-102-83(115)57-77(99)90(100)118)95(123)104-71(13)92(120)105-73(15)96(124)125/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,110-111,116-117H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,118)(H2,101,119)(H,102,115)(H,103,122)(H,104,123)(H,105,120)(H,106,112)(H,107,113)(H,108,114)(H,109,121)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H151N11O27P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12295 InChIKey XAUMPDVJCISGEL-SNILWHOYSA-B Marvin 26.1 7 2026-09-22 +CPD-12296 SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12296 InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m1/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12296 InChIKey AEFLONBTGZFSGQ-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +CPD-12297 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])C[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +CPD-12297 InChI InChI=1S/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)54-56-142-149(138,139)148-150(140,141)147-104-92(116-80(18)122)96(95(84(63-120)145-104)146-103-91(115-79(17)121)94(130)93(129)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-81(97(106)131)52-53-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-55-107-87(125)58-109-89(127)60-111-90(128)61-110-88(126)59-108-86(124)57-105/h31,33,35,37,39,41,43,45,47,49,54,75-78,81-84,91-96,103-104,119-120,129-130H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-63,105H2,1-18H3,(H2,106,131)(H,107,125)(H,108,124)(H,109,127)(H,110,126)(H,111,128)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,118,133)(H,136,137)(H,138,139)(H,140,141)/p-15/b65-33+,66-35+,67-37-,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-54-/t75-,76+,77-,78-,81-,82+,83-,84-,91-,92-,93-,94-,95-,96-,103+,104-/m1/s1 C104H157N14O30P2 -15 Marvin 26.1 7 2026-09-22 +CPD-12297 InChIKey CXIOLGPNCLFPPI-SUNKJSOLSA-A Marvin 26.1 7 2026-09-22 +CPD-12298 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD-12298 InChI InChI=1S/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76-,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H147N9O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD-12298 InChIKey CALJPWOWZPDIQK-PRHZHQPTSA-D Marvin 26.1 7 2026-09-22 +CPD-12299 SMILE CC(O)CCCCCCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12299 InChI InChI=1S/C12H24O3/c1-11(13)9-7-5-3-2-4-6-8-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12299 InChIKey KQGAHNAFXMVSGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-123 SMILE Oc1cccc(O)n1 C5H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-123 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-5(8)6-4/h1-3H,(H2,6,7,8) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-123 InChIKey WLFXSECCHULRRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12301 SMILE CCC(C)C([NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\C1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(=C)N=C([O-])C(N=C1[O-])C(C)CC)C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C(CCSC)N=C([O-])C(CC(C)C)N=C([O-])C(C)N=C([O-])CN=C1[O-])C([O-])=NC(CC([O-])=N)C([O-])=NC(CCSC)C([O-])=NC(CCCC[NH3+])C([O-])=NC1C(C)SCC2N=C([O-])C(N=C([O-])C(C)N=C1[O-])C(C)SCC(N=C([O-])C(Cc1c[nH+]c[nH]1)N=C2[O-])C([O-])=NC(CO)C([O-])=NC(C(C)CC)C([O-])=NC(Cc1cnc[nH]1)C([O-])=NC(C(C)C)C([O-])=NC(=C)C([O-])=NC(CCCC[NH3+])C([O-])=O C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-22 +CPD-12301 InChI InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/p-29/b82-27- C143H201N42O37S7 -29 Marvin 26.1 7 2026-09-22 +CPD-12301 InChIKey NVNLLIYOARQCIX-GSJOZIGCSA-A Marvin 26.1 7 2026-09-22 +CPD-12302 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12302 InChI InChI=1S/C98H162N10O28P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(106-76(18)112)89(88(81(59-110)133-98)134-97-84(105-75(17)111)87(116)86(115)80(58-109)132-97)131-74(16)93(120)102-72(14)92(119)108-78(90(100)117)52-53-82(113)107-79(51-19-20-55-101-83(114)57-77(99)96(124)125)94(121)103-71(13)91(118)104-73(15)95(122)123/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,109-110,115-116H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H2,100,117)(H,101,114)(H,102,120)(H,103,121)(H,104,118)(H,105,111)(H,106,112)(H,107,113)(H,108,119)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78-,79+,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H150N10O28P2 -12 Marvin 26.1 7 2026-09-22 +CPD-12302 InChIKey LBWQSTBUXZWAPL-SNILWHOYSA-B Marvin 26.1 7 2026-09-22 +CPD-12303 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-22 +CPD-12303 InChI InChI=1S/C83H138N6O20P2/c1-56(2)29-19-30-57(3)31-20-32-58(4)33-21-34-59(5)35-22-36-60(6)37-23-38-61(7)39-24-40-62(8)41-25-42-63(9)43-26-44-64(10)45-27-46-65(11)47-28-48-66(12)52-54-105-110(101,102)109-111(103,104)108-83-75(87-70(16)91)77(76(93)73(55-90)107-83)106-69(15)79(95)85-67(13)78(94)89-72(82(99)100)50-51-74(92)88-71(49-17-18-53-84)80(96)86-68(14)81(97)98/h29,31,33,35,37,39,41,43,45,47,52,67-69,71-73,75-77,83,90,93H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-55,84H2,1-16H3,(H,85,95)(H,86,96)(H,87,91)(H,88,92)(H,89,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-8/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-52-/t67-,68+,69+,71-,72+,73+,75+,76+,77+,83+/m0/s1 C83H130N6O20P2 -8 Marvin 26.1 7 2026-09-22 +CPD-12303 InChIKey KCROFJGXXSCHGA-YGMFIXCYSA-F Marvin 26.1 7 2026-09-22 +CPD-12304 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12304 InChI InChI=1S/C91H151N7O25P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(96-73(17)102)84(83(77(57-100)120-91)121-90-79(95-72(16)101)82(105)81(104)76(56-99)119-90)118-71(15)86(107)93-69(13)85(106)98-75(89(111)112)51-52-78(103)97-74(50-18-19-54-92)87(108)94-70(14)88(109)110/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,99-100,104-105H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H,93,107)(H,94,108)(H,95,101)(H,96,102)(H,97,103)(H,98,106)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H142N7O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12304 InChIKey WVVHHGITPQKEIJ-ZPGPXCSOSA-E Marvin 26.1 7 2026-09-22 +CPD-12305 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12305 InChI InChI=1S/C91H152N8O24P2/c1-58(2)30-20-31-59(3)32-21-33-60(4)34-22-35-61(5)36-23-37-62(6)38-24-39-63(7)40-25-41-64(8)42-26-43-65(9)44-27-45-66(10)46-28-47-67(11)48-29-49-68(12)53-55-117-124(113,114)123-125(115,116)122-91-80(97-73(17)103)84(83(77(57-101)120-91)121-90-79(96-72(16)102)82(106)81(105)76(56-100)119-90)118-71(15)87(109)94-69(13)86(108)99-74(85(93)107)51-52-78(104)98-75(50-18-19-54-92)88(110)95-70(14)89(111)112/h30,32,34,36,38,40,42,44,46,48,53,69-71,74-77,79-84,90-91,100-101,105-106H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-57,92H2,1-17H3,(H2,93,107)(H,94,109)(H,95,110)(H,96,102)(H,97,103)(H,98,104)(H,99,108)(H,111,112)(H,113,114)(H,115,116)/p-9/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-53-/t69-,70+,71+,74+,75-,76+,77+,79+,80+,81+,82+,83+,84+,90-,91+/m0/s1 C91H143N8O24P2 -9 Marvin 26.1 7 2026-09-22 +CPD-12305 InChIKey JJUKOFTUAPCZJL-DLESYFLSSA-E Marvin 26.1 7 2026-09-22 +CPD-12306 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12306 InChI InChI=1S/C95H157N9O27P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(102-74(17)108)87(86(79(58-106)128-95)129-94-82(101-73(16)107)85(112)84(111)78(57-105)127-94)126-72(15)90(115)99-70(13)89(114)104-76(88(97)113)51-52-80(109)103-77(91(116)100-71(14)92(117)118)50-18-19-54-98-81(110)56-75(96)93(119)120/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,105-106,111-112H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,113)(H,98,110)(H,99,115)(H,100,116)(H,101,107)(H,102,108)(H,103,109)(H,104,114)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H146N9O27P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12306 InChIKey LBVRUBUWHAWFSL-SIKABHFDSA-C Marvin 26.1 7 2026-09-22 +CPD-12307 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12307 InChI InChI=1S/C95H158N10O26P2/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)53-55-125-132(121,122)131-133(123,124)130-95-83(103-74(17)109)87(86(79(58-107)128-95)129-94-82(102-73(16)108)85(113)84(112)78(57-106)127-94)126-72(15)91(117)100-70(13)90(116)105-76(89(98)115)51-52-80(110)104-77(92(118)101-71(14)93(119)120)50-18-19-54-99-81(111)56-75(96)88(97)114/h30,32,34,36,38,40,42,44,46,48,53,70-72,75-79,82-87,94-95,106-107,112-113H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-58,96H2,1-17H3,(H2,97,114)(H2,98,115)(H,99,111)(H,100,117)(H,101,118)(H,102,108)(H,103,109)(H,104,110)(H,105,116)(H,119,120)(H,121,122)(H,123,124)/p-11/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-53-/t70-,71+,72+,75+,76+,77-,78+,79+,82+,83+,84+,85+,86+,87+,94-,95+/m0/s1 C95H147N10O26P2 -11 Marvin 26.1 7 2026-09-22 +CPD-12307 InChIKey DBUGXOQEAQNJAT-SIKABHFDSA-C Marvin 26.1 7 2026-09-22 +CPD-12308 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=N[C@H](C)C([O-])=O)C([O-])=N C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-22 +CPD-12308 InChI InChI=1S/C135H224N20O45P2/c1-73(2)37-27-38-74(3)39-28-40-75(4)41-29-42-76(5)43-30-44-77(6)45-31-46-78(7)47-32-48-79(8)49-33-50-80(9)51-34-52-81(10)53-35-54-82(11)55-36-56-83(12)63-66-189-201(185,186)200-202(187,188)199-135-111(151-93(22)163)119(191-89(18)127(178)145-85(14)125(176)155-97(123(141)174)60-62-105(165)153-99(129(180)147-87(16)131(183)184)58-24-26-65-143-107(167)68-95(137)121(139)172)117(103(72-159)195-135)198-133-109(149-91(20)161)114(170)115(101(70-157)193-133)196-134-110(150-92(21)162)118(116(102(71-158)194-134)197-132-108(148-90(19)160)113(169)112(168)100(69-156)192-132)190-88(17)126(177)144-84(13)124(175)154-96(122(140)173)59-61-104(164)152-98(128(179)146-86(15)130(181)182)57-23-25-64-142-106(166)67-94(136)120(138)171/h37,39,41,43,45,47,49,51,53,55,63,84-89,94-103,108-119,132-135,156-159,168-170H,23-36,38,40,42,44,46,48,50,52,54,56-62,64-72,136-137H2,1-22H3,(H2,138,171)(H2,139,172)(H2,140,173)(H2,141,174)(H,142,166)(H,143,167)(H,144,177)(H,145,178)(H,146,179)(H,147,180)(H,148,160)(H,149,161)(H,150,162)(H,151,163)(H,152,164)(H,153,165)(H,154,175)(H,155,176)(H,181,182)(H,183,184)(H,185,186)(H,187,188)/p-20/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-63-/t84-,85-,86+,87+,88+,89+,94+,95+,96+,97+,98-,99-,100+,101+,102+,103+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,132-,133-,134-,135+/m0/s1 C135H204N20O45P2 -20 Marvin 26.1 7 2026-09-22 +CPD-12308 InChIKey KTCCOELKQOPTAU-WXXHVMHOSA-A Marvin 26.1 7 2026-09-22 +CPD-12309 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]5O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]4CO)O[C@H](CO)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)C(N)=O)C(=O)N[C@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C218H356N41O84P2R3 -2 Marvin 26.1 7 2026-09-22 +CPD-12310 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=NC(C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=N)O[C@@H]2CO)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=N)C([O-])=[NH2+] C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-22 +CPD-12310 InChI InChI=1S/C141H234N22O47P2/c1-75(2)39-29-40-76(3)41-30-42-77(4)43-31-44-78(5)45-32-46-79(6)47-33-48-80(7)49-34-50-81(8)51-35-52-82(9)53-36-54-83(10)55-37-56-84(11)57-38-58-85(12)65-68-199-211(195,196)210-212(197,198)209-141-115(159-97(24)171)123(201-93(20)133(188)153-91(18)131(186)163-101(127(147)182)62-64-109(173)161-103(60-26-28-67-149-111(175)70-99(143)137(193)194)135(190)155-89(16)129(184)151-87(14)125(145)180)121(107(74-167)205-141)208-139-113(157-95(22)169)118(178)119(105(72-165)203-139)206-140-114(158-96(23)170)122(120(106(73-166)204-140)207-138-112(156-94(21)168)117(177)116(176)104(71-164)202-138)200-92(19)132(187)152-90(17)130(185)162-100(126(146)181)61-63-108(172)160-102(59-25-27-66-148-110(174)69-98(142)136(191)192)134(189)154-88(15)128(183)150-86(13)124(144)179/h39,41,43,45,47,49,51,53,55,57,65,86-93,98-107,112-123,138-141,164-167,176-178H,25-38,40,42,44,46,48,50,52,54,56,58-64,66-74,142-143H2,1-24H3,(H2,144,179)(H2,145,180)(H2,146,181)(H2,147,182)(H,148,174)(H,149,175)(H,150,183)(H,151,184)(H,152,187)(H,153,188)(H,154,189)(H,155,190)(H,156,168)(H,157,169)(H,158,170)(H,159,171)(H,160,172)(H,161,173)(H,162,185)(H,163,186)(H,191,192)(H,193,194)(H,195,196)(H,197,198)/p-20/b76-41+,77-43+,78-45-,79-47-,80-49-,81-51-,82-53-,83-55-,84-57-,85-65-/t86-,87-,88-,89-,90+,91?,92-,93-,98-,99-,100-,101-,102+,103+,104-,105-,106-,107-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,138+,139+,140+,141-/m1/s1 C141H214N22O47P2 -20 Marvin 26.1 7 2026-09-22 +CPD-12310 InChIKey WOZKDGPDKRODSE-JLBKNMFSSA-A Marvin 26.1 7 2026-09-22 +CPD-12311 SMILE C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H](N)C(=O)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)NC(=O)CC[C@@H](NC(=O)C(C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)NC(C)C(=O)N[C@H](CCC(=O)N[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C([O-])=O)C(N)=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C224H366N43O86P2R3 -2 Marvin 26.1 7 2026-09-22 +CPD-12312 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12312 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12312 InChIKey DKEXFJVMVGETOO-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-12313 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(C)=O)C([O-])=O C16H25N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-12313 InChI InChI=1S/C16H28N4O9/c1-11(21)19(28)7-3-5-17-13(23)9-16(27,15(25)26)10-14(24)18-6-4-8-20(29)12(2)22/h27-29H,3-10H2,1-2H3,(H,17,23)(H,18,24)(H,25,26)/p-3 C16H25N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-12313 InChIKey YILWWVUXGMGOAM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12314 SMILE CC([NH2+]CC[NH2+]C(CCCCN=C([O-])CC(O)C([O-])=O)C([O-])=O)C([O-])=O C15H25N3O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12314 InChI InChI=1S/C15H27N3O8/c1-9(13(21)22)16-6-7-17-10(14(23)24)4-2-3-5-18-12(20)8-11(19)15(25)26/h9-11,16-17,19H,2-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/p-2 C15H25N3O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12314 InChIKey WLQOWIYGAYASCA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12315 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1C3C=C[C@@H]4O)c(cc5O)-c1cc(O)c2O[C@H]3[C@@H](O)C=CC4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-22 +CPD-12315 InChI InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/p+2/t19?,20?,21-,22-,23+,24+,31+,32+,33+,34+/m1/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-22 +CPD-12315 InChIKey CPYIEKQJQMBWIB-KJNZIMELSA-P Marvin 26.1 7 2026-09-22 +CPD-12316 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5Oc1cc(O)c2O[C@H]3[C@@H](O)C=C[C@H]4[C@H]5Cc1c2[C@@]34CC[NH+]5C C34H38N2O6 2 Marvin 26.1 7 2026-09-22 +CPD-12316 InChI InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/p+2/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1 C34H38N2O6 2 Marvin 26.1 7 2026-09-22 +CPD-12316 InChIKey NPUAGQSOGDMMPN-GVXQIZHASA-P Marvin 26.1 7 2026-09-22 +CPD-12317 SMILE C1CCC([NH2+]C1)c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-12317 InChI InChI=1S/C10H14N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8,10,12H,1-2,5,7H2/p+1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-12317 InChIKey MTXSIJUGVMTTMU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-12318 SMILE Oc1cccnc1 C5H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-12318 InChI InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H C5H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-12318 InChIKey GRFNBEZIAWKNCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12319 SMILE COC1=CC(=O)OC(=C1)[C@@H]1[C@]2(O)C[C@H]3OC(=O)[C@]2(O)C(C(=O)c2ccccc2)[C@]1(O)C3O C22H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-12319 InChI InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17?,18?,20-,21+,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-12319 InChIKey CTBBEXWJRAPJIZ-LSJIUZMMSA-N Marvin 26.1 7 2026-09-22 +CPD-12321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-22 +CPD-12321 InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11-,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-22 +CPD-12321 InChIKey YVLPJIGOMTXXLP-BHLJUDRVSA-N Marvin 26.1 7 2026-09-22 +CPD-12326 SMILE CC1=C(Nc2c(C)cc(O)cc2O)C(=O)C=C2OC3=CC(=O)C(Nc4c(C)cc(O)cc4O)=C(C)C3=C12 C28H24N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-12326 InChI InChI=1S/C28H24N2O7/c1-11-5-15(31)7-17(33)25(11)29-27-13(3)23-21(9-19(27)35)37-22-10-20(36)28(14(4)24(22)23)30-26-12(2)6-16(32)8-18(26)34/h5-10,29-34H,1-4H3 C28H24N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-12326 InChIKey VPEASJIRGSVXBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12327 SMILE CCCC#N C4H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12327 InChI InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 C4H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12327 InChIKey KVNRLNFWIYMESJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12328 SMILE O\N=C\CCc1ccccc1 C9H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-12328 InChI InChI=1S/C9H11NO/c11-10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8,11H,4,7H2/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-12328 InChIKey WSTRHGOVAOUOJW-CSKARUKUSA-N Marvin 26.1 7 2026-09-22 +CPD-12329 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-12329 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15-,17?,18+/m1/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-12329 InChIKey GJSSYQDXZLZOLR-VYNPUPGOSA-O Marvin 26.1 7 2026-09-22 +CPD-12330 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc(C2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12330 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13-,15?,16+/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12330 InChIKey JUXRVSRUBIFVKE-WDNARXHASA-O Marvin 26.1 7 2026-09-22 +CPD-12331 SMILE COC(=O)[C@H]1[C@@H]2[C@@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@@H]3C[C@]12CC3=C C20H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-12331 InChI InChI=1S/C20H26O4/c1-11-9-19-10-12(11)5-6-13(19)20-8-4-7-18(2,17(22)24-20)15(20)14(19)16(21)23-3/h12-15H,1,4-10H2,2-3H3/t12-,13-,14-,15-,18-,19+,20-/m1/s1 C20H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-12331 InChIKey GKRMJALKMNRHGF-WARWBDHMSA-N Marvin 26.1 7 2026-09-22 +CPD-12332 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)CC[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-12332 InChI InChI=1S/C20H26O5/c1-10-8-19-9-11(10)4-5-12(19)20-7-6-13(21)18(2,17(23)25-20)15(20)14(19)16(22)24-3/h11-15,21H,1,4-9H2,2-3H3/t11-,12+,13-,14+,15+,18-,19-,20+/m0/s1 C20H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-12332 InChIKey XBDTWBSMNXMGIJ-MJYSTZQZSA-N Marvin 26.1 7 2026-09-22 +CPD-12333 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)CCC[C@@]2(OC3=O)[C@@H]2CC[C@]3(O)C[C@]12CC3=C C20H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-12333 InChI InChI=1S/C20H26O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h12-14,23H,1,4-10H2,2-3H3/t12-,13-,14-,17+,18+,19+,20-/m1/s1 C20H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-12333 InChIKey SXJSUTBDMIRVGQ-QPLUWCFDSA-N Marvin 26.1 7 2026-09-22 +CPD-12334 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12334 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12334 InChIKey LMTGTTLGDUACSJ-ZUHYCWGWSA-J Marvin 26.1 7 2026-09-22 +CPD-12335 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-12335 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-12335 InChIKey KMEJCSKJXSBBAN-ZUHYCWGWSA-L Marvin 26.1 7 2026-09-22 +CPD-12336 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12336 InChI InChI=1S/C17H26N5O17P2/c18-17-20-13-6(14(30)21-17)19-3-22(13)15-10(28)7(25)5(36-15)2-35-40(31,32)39-41(33,34)38-16-11(29)8(26)9(27)12(37-16)4(24)1-23/h3-5,7-12,15-16,23-29H,1-2H2,(H4-,18,20,21,30,31,32,33,34)/q-1/p-2/t4-,5-,7-,8+,9+,10-,11+,12-,15-,16-/m1/s1 C17H24N5O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12336 InChIKey VAOFNUKGSFJHMR-LNASZZQASA-L Marvin 26.1 7 2026-09-22 +CPD-12338 SMILE C[C@@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc(C2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-12338 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18-,20?,21+/m1/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-12338 InChIKey OSICWVVWEXKSBD-XINZZLORSA-O Marvin 26.1 7 2026-09-22 +CPD-12339 SMILE OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-12339 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6+,7-/m0/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-12339 InChIKey BGWQRWREUZVRGI-QQABCQGCSA-N Marvin 26.1 7 2026-09-22 +CPD-12345 SMILE C[N+](C)(C)[C@@H](CCC1N=C(C[C@H]([NH2+][*])C([*])=O)C=[N+]1[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O)C(N)=O C28H43N10O15P2R2 1 Marvin 26.1 7 2026-09-22 +CPD-12348 SMILE COc1cc(CCCCCCC\C=C/C\C=C/CC=C)c(O)c(OC)c1 C23H34O3 0 Marvin 26.1 7 2026-09-22 +CPD-12348 InChI InChI=1S/C23H34O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-21(25-2)19-22(26-3)23(20)24/h4,6-7,9-10,18-19,24H,1,5,8,11-17H2,2-3H3/b7-6-,10-9- C23H34O3 0 Marvin 26.1 7 2026-09-22 +CPD-12348 InChIKey XQMKMAVTAIVPEY-HZJYTTRNSA-N Marvin 26.1 7 2026-09-22 +CPD-12349 SMILE OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12349 InChI InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12349 InChIKey WPAMZTWLKIDIOP-UCORVYFPSA-M Marvin 26.1 7 2026-09-22 +CPD-12350 SMILE COC(=O)[C@H]1[C@@H]2[C@]3(C)[C@@H](O)[C@@H](O)C[C@@]2(OC3=O)[C@@H]2CC[C@H]3C[C@]12CC3=C C20H26O6 0 Marvin 26.1 7 2026-09-22 +CPD-12350 InChI InChI=1S/C20H26O6/c1-9-6-19-7-10(9)4-5-12(19)20-8-11(21)15(22)18(2,17(24)26-20)14(20)13(19)16(23)25-3/h10-15,21-22H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14+,15-,18+,19-,20+/m0/s1 C20H26O6 0 Marvin 26.1 7 2026-09-22 +CPD-12350 InChIKey KWOJOQRTFRJBKX-WRLHIJJLSA-N Marvin 26.1 7 2026-09-22 +CPD-12351 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C1(CO1)C5 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12351 InChI InChI=1S/C19H24O6/c1-16-11(20)4-5-19(25-15(16)23)10-3-2-9-6-17(10,7-18(9)8-24-18)12(13(16)19)14(21)22/h9-13,20H,2-8H2,1H3,(H,21,22)/p-1/t9-,10-,11+,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12351 InChIKey OQDMPMCCAJSZHB-KJIHWFIGSA-M Marvin 26.1 7 2026-09-22 +CPD-12352 SMILE C[NH2+][C@@H](Cc1c[nH]c2cccc(CC=C(C)C)c12)C([O-])=O C17H22N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12352 InChI InChI=1S/C17H22N2O2/c1-11(2)7-8-12-5-4-6-14-16(12)13(10-19-14)9-15(18-3)17(20)21/h4-7,10,15,18-19H,8-9H2,1-3H3,(H,20,21)/t15-/m0/s1 C17H22N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12352 InChIKey QQMWUGXCTSAHLX-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +CPD-12353 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C1(CO1)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-12353 InChI InChI=1S/C20H28O5/c1-17-6-3-7-18(2,16(23)24)14(17)13(15(21)22)19-8-11(4-5-12(17)19)20(9-19)10-25-20/h11-14H,3-10H2,1-2H3,(H,21,22)(H,23,24)/p-2/t11-,12+,13-,14+,17+,18-,19-,20?/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-12353 InChIKey HURSLIFUDKOZCY-RBRRFQSQSA-L Marvin 26.1 7 2026-09-22 +CPD-12354 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC41CO1)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12354 InChI InChI=1S/C19H24O5/c1-16-5-2-6-19(24-15(16)22)11-4-3-10-7-17(11,8-18(10)9-23-18)12(13(16)19)14(20)21/h10-13H,2-9H2,1H3,(H,20,21)/p-1/t10-,11-,12-,13-,16+,17-,18?,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12354 InChIKey PXYCXLNQKAEBRB-BGZGZKQHSA-M Marvin 26.1 7 2026-09-22 +CPD-12355 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)[C@@](O)(CO)C5 C19H25O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12355 InChI InChI=1S/C19H26O7/c1-16-11(21)4-5-19(26-15(16)24)10-3-2-9-6-17(10,7-18(9,25)8-20)12(13(16)19)14(22)23/h9-13,20-21,25H,2-8H2,1H3,(H,22,23)/p-1/t9-,10-,11+,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12355 InChIKey PXILXJZAZQLESA-GCEKEWBKSA-M Marvin 26.1 7 2026-09-22 +CPD-12356 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)CO)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12356 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12356 InChIKey SAHHMCVYMGARBT-HEESEWQSSA-O Marvin 26.1 7 2026-09-22 +CPD-12357 SMILE C[NH+]1CC(C)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2 1 Marvin 26.1 7 2026-09-22 +CPD-12357 InChI InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +CPD-12357 InChIKey XJOOMMHNYOJWCZ-UKRRQHHQSA-O Marvin 26.1 7 2026-09-22 +CPD-12358 SMILE C[NH+]1CC(CO)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12358 InChI InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,13,15,17,19H,6,8-9H2,1H3/p+1/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +CPD-12358 InChIKey DAVNRFCJMIONPO-UKRRQHHQSA-O Marvin 26.1 7 2026-09-22 +CPD-12359 SMILE C[NH+]1CC(=C[C@H]2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12359 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,12,14,17H,6,8H2,1H3,(H,19,20)/t12-,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12359 InChIKey RJNCJTROKRDRBW-TZMCWYRMSA-N Marvin 26.1 7 2026-09-22 +CPD-12360 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3)C([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-22 +CPD-12360 InChI InChI=1S/C20H30O6/c1-17-6-3-7-18(2,16(24)25)14(17)13(15(22)23)19-8-11(4-5-12(17)19)20(26,9-19)10-21/h11-14,21,26H,3-10H2,1-2H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13-,14+,17+,18-,19-,20+/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-22 +CPD-12360 InChIKey BOUZNRKTKNKATH-UVFHUSQUSA-L Marvin 26.1 7 2026-09-22 +CPD-12362 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(C[C@]4(O)CO)[C@H]([C@H]23)C([O-])=O C19H25O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12362 InChI InChI=1S/C19H26O6/c1-16-5-2-6-19(25-15(16)23)11-4-3-10-7-17(11,8-18(10,24)9-20)12(13(16)19)14(21)22/h10-13,20,24H,2-9H2,1H3,(H,21,22)/p-1/t10-,11-,12-,13-,16+,17-,18+,19-/m1/s1 C19H25O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12362 InChIKey OXEMPUBMLFVGQQ-UJOVHDGXSA-M Marvin 26.1 7 2026-09-22 +CPD-12363 SMILE CN1C[C@@H](C=C2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H34N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12363 InChI InChI=1S/C33H35N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/p-1/t21-,25-,26+,27+,32-,33+/m1/s1 C33H34N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12363 InChIKey XCGSFFUVFURLIX-VFGNJEKYSA-M Marvin 26.1 7 2026-09-22 +CPD-12364 SMILE C[NH+]1CC(C=C2[C@H]1Cc1c[nH]c3cccc2c13)C([O-])=O C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12364 InChI InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)/t10?,14-/m1/s1 C16H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12364 InChIKey ZAGRKAFMISFKIO-LNUXAPHWSA-N Marvin 26.1 7 2026-09-22 +CPD-12365 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-12365 InChI InChI=1S/C10H13N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H5-,11,12,13,14,17,18,19,20,21)/q-1/p-2/t3-,4+,5+/m0/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-12365 InChIKey JAIXKDRRPXIDTD-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +CPD-12366 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD-12366 InChI InChI=1S/C10H15N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H7-,11,12,13,14,18,19,20,21,22,23,24,25,26)/q-1/p-3/t2-,4-,5-,8-/m1/s1 C10H12N5O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD-12366 InChIKey ZTWXHEFTXGJVIO-UMMCILCDSA-K Marvin 26.1 7 2026-09-22 +CPD-12367 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-12367 InChI InChI=1S/C10H13N5O9P/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(24-8)1-23-25(20,21)22/h2,4-5,8,16-17H,1H2,(H5-,11,12,13,14,18,19,20,21,22)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H11N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-12367 InChIKey YBPYVGOIXYFDHZ-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +CPD-12368 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +CPD-12368 InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30- C40H58 0 Marvin 26.1 7 2026-09-22 +CPD-12368 InChIKey ATCICVFRSJQYDV-NMDVFZMRSA-N Marvin 26.1 7 2026-09-22 +CPD-12371 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C\C=C(/C)CCC=C(C)C C40H56 0 Marvin 26.1 7 2026-09-22 +CPD-12371 InChI InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17-,32-18+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H56 0 Marvin 26.1 7 2026-09-22 +CPD-12371 InChIKey OAIJSZIZWZSQBC-HBJBWGLZSA-N Marvin 26.1 7 2026-09-22 +CPD-12373 SMILE O=C1C=C2NC=CC2=CC1=O C8H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12373 InChI InChI=1S/C8H5NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9H C8H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12373 InChIKey IGGVVGHJSQSLFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12374 SMILE [O-]C(=O)C1=CC2=CC(=O)C(=O)C=C2N1 C9H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12374 InChI InChI=1S/C9H5NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-3,10H,(H,13,14)/p-1 C9H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12374 InChIKey FXURFKFOPCZEKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12377 SMILE [OH] HO 0 Marvin 26.1 7 2026-09-22 +CPD-12377 InChI InChI=1S/HO/h1H HO 0 Marvin 26.1 7 2026-09-22 +CPD-12377 InChIKey TUJKJAMUKRIRHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12379 SMILE Oc1c(O)c(C2=C3NC(=CC3=C([*])C(=O)C2=O)C([O-])=O)c2cc([nH]c2c1C(=O)c1cc([nH]c1C([O-])=O)C([O-])=O)C([O-])=O C25H8N3O13R -4 Marvin 26.1 7 2026-09-22 +CPD-12380 SMILE [NH3+]C(Cc1c([*])c(O)c2ncsc2c1[*])C([O-])=O.Cc1nc(cc2c(C3Sc4c([*])c(CC([NH3+])C([O-])=O)c([*])c(O)c4NC3=O)c(O)c3N=C(C([*])Sc3c12)C([O-])=O)C([O-])=O C35H23N6O12R5S3 -2 Marvin 26.1 7 2026-09-22 +CPD-12381 SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12381 InChI InChI=1S/C10H12N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1-3(17)4(2-16)20-5/h3-5,16-17H,1-2H2,(H3-,11,12,13,14,18,19)/q-1/t3-,4+,5+/m0/s1 C10H12N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12381 InChIKey FTQUZDGMDCWBSF-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +CPD-12383 SMILE [O-][N+]([O-])=CCc1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12383 InChI InChI=1S/C8H8NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/q-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12383 InChIKey SZJBTJJIJPNWMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12384 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O7S -3 Marvin 26.1 7 2026-09-22 +CPD-12384 InChI InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O7S -3 Marvin 26.1 7 2026-09-22 +CPD-12384 InChIKey DMZSTCRTOPLDAY-XUJJJAFJSA-K Marvin 26.1 7 2026-09-22 +CPD-12385 SMILE [NH3+][C@@H](CS\C(Cc1ccccc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-12385 InChI InChI=1S/C13H17N3O4S/c14-10(13(19)15-7-12(17)18)8-21-11(16-20)6-9-4-2-1-3-5-9/h1-5,10,20H,6-8,14H2,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-12385 InChIKey FRNQPMDCZLCKPZ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-22 +CPD-12386 SMILE [O-][N+]([O-])=CCc1c[nH]c2ccccc12 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12386 InChI InChI=1S/C10H9N2O2/c13-12(14)6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2/q-1 C10H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12386 InChIKey NQEXWLFOCGZKAD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12387 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C20H22N5O7S -3 Marvin 26.1 7 2026-09-22 +CPD-12387 InChI InChI=1S/C20H25N5O7S/c21-13(20(30)31)5-6-16(26)24-15(19(29)23-9-18(27)28)10-33-17(25-32)7-11-8-22-14-4-2-1-3-12(11)14/h1-4,8,13,15,22,32H,5-7,9-10,21H2,(H,23,29)(H,24,26)(H,27,28)(H,30,31)/p-3/b25-17-/t13-,15-/m0/s1 C20H22N5O7S -3 Marvin 26.1 7 2026-09-22 +CPD-12387 InChIKey RAKAOQJZHXOSHL-FXOIQJHLSA-K Marvin 26.1 7 2026-09-22 +CPD-12388 SMILE [NH3+][C@@H](CS\C(Cc1c[nH]c2ccccc12)=N/O)C([O-])=NCC([O-])=O C15H17N4O4S -1 Marvin 26.1 7 2026-09-22 +CPD-12388 InChI InChI=1S/C15H18N4O4S/c16-11(15(22)18-7-14(20)21)8-24-13(19-23)5-9-6-17-12-4-2-1-3-10(9)12/h1-4,6,11,17,23H,5,7-8,16H2,(H,18,22)(H,20,21)/p-1/b19-13-/t11-/m0/s1 C15H17N4O4S -1 Marvin 26.1 7 2026-09-22 +CPD-12388 InChIKey PQEHILHGDWJAOT-UQGHUHRHSA-M Marvin 26.1 7 2026-09-22 +CPD-12389 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12389 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12389 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12390 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12390 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12-/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12390 InChIKey MZIFZNVMGWJZJS-CKPZPDRJSA-K Marvin 26.1 7 2026-09-22 +CPD-12391 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12391 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8-/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12391 InChIKey CRFBBNBNLWWNBP-LJVSZVHQSA-M Marvin 26.1 7 2026-09-22 +CPD-12392 SMILE CSCCCCC=[N+]([O-])[O-] C6H12NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12392 InChI InChI=1S/C6H12NO2S/c1-10-6-4-2-3-5-7(8)9/h5H,2-4,6H2,1H3/q-1 C6H12NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12392 InChIKey MBAIKTPEDGPEAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12393 SMILE CSCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12393 InChI InChI=1S/C16H28N4O7S2/c1-28-7-3-2-4-13(20-27)29-9-11(15(24)18-8-14(22)23)19-12(21)6-5-10(17)16(25)26/h10-11,27H,2-9,17H2,1H3,(H,18,24)(H,19,21)(H,22,23)(H,25,26)/p-3/b20-13-/t10-,11-/m0/s1 C16H25N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12393 InChIKey YQUHLDHXDRTWFY-BUJFJAHTSA-K Marvin 26.1 7 2026-09-22 +CPD-12394 SMILE CSCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12394 InChI InChI=1S/C11H21N3O4S2/c1-19-5-3-2-4-9(14-18)20-7-8(12)11(17)13-6-10(15)16/h8,18H,2-7,12H2,1H3,(H,13,17)(H,15,16)/p-1/b14-9-/t8-/m0/s1 C11H20N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12394 InChIKey FPKWDSJLQYQAEF-DAPVSWSBSA-M Marvin 26.1 7 2026-09-22 +CPD-12395 SMILE CSCCCCCC=[N+]([O-])[O-] C7H14NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12395 InChI InChI=1S/C7H14NO2S/c1-11-7-5-3-2-4-6-8(9)10/h6H,2-5,7H2,1H3/q-1 C7H14NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12395 InChIKey QLWZCKIPVLDZIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12396 SMILE CSCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12396 InChI InChI=1S/C17H30N4O7S2/c1-29-8-4-2-3-5-14(21-28)30-10-12(16(25)19-9-15(23)24)20-13(22)7-6-11(18)17(26)27/h11-12,28H,2-10,18H2,1H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/b21-14-/t11-,12-/m0/s1 C17H27N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12396 InChIKey QUHKCUMRZNSHRI-NOSOHGNZSA-K Marvin 26.1 7 2026-09-22 +CPD-12397 SMILE CSCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12397 InChI InChI=1S/C12H23N3O4S2/c1-20-6-4-2-3-5-10(15-19)21-8-9(13)12(18)14-7-11(16)17/h9,19H,2-8,13H2,1H3,(H,14,18)(H,16,17)/p-1/b15-10-/t9-/m0/s1 C12H22N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12397 InChIKey NNTFOZKQHHVOHU-KOUBLQELSA-M Marvin 26.1 7 2026-09-22 +CPD-12398 SMILE CSCCCCCCC=[N+]([O-])[O-] C8H16NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12398 InChI InChI=1S/C8H16NO2S/c1-12-8-6-4-2-3-5-7-9(10)11/h7H,2-6,8H2,1H3/q-1 C8H16NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12398 InChIKey BVOITGLZWZHCBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12399 SMILE CSCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12399 InChI InChI=1S/C18H32N4O7S2/c1-30-9-5-3-2-4-6-15(22-29)31-11-13(17(26)20-10-16(24)25)21-14(23)8-7-12(19)18(27)28/h12-13,29H,2-11,19H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/p-3/b22-15-/t12-,13-/m0/s1 C18H29N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12399 InChIKey JOFREYGWDGCQDK-XUJJJAFJSA-K Marvin 26.1 7 2026-09-22 +CPD-124 SMILE C[NH2+]CCCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-124 InChI InChI=1S/C5H11NO2/c1-6-4-2-3-5(7)8/h6H,2-4H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-124 InChIKey AOKCDAVWJLOAHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12400 SMILE CSCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12400 InChI InChI=1S/C13H25N3O4S2/c1-21-7-5-3-2-4-6-11(16-20)22-9-10(14)13(19)15-8-12(17)18/h10,20H,2-9,14H2,1H3,(H,15,19)(H,17,18)/p-1/b16-11-/t10-/m0/s1 C13H24N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12400 InChIKey OLIVGXOVIZTTSI-WSJCWXPMSA-M Marvin 26.1 7 2026-09-22 +CPD-12401 SMILE CSCCCCCCCC=[N+]([O-])[O-] C9H18NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12401 InChI InChI=1S/C9H18NO2S/c1-13-9-7-5-3-2-4-6-8-10(11)12/h8H,2-7,9H2,1H3/q-1 C9H18NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12401 InChIKey DDRLDHKRMGHCBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12402 SMILE CSCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12402 InChI InChI=1S/C19H34N4O7S2/c1-31-10-6-4-2-3-5-7-16(23-30)32-12-14(18(27)21-11-17(25)26)22-15(24)9-8-13(20)19(28)29/h13-14,30H,2-12,20H2,1H3,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/p-3/b23-16-/t13-,14-/m0/s1 C19H31N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12402 InChIKey BTIMTMCNIPNGRC-AFLXUTJMSA-K Marvin 26.1 7 2026-09-22 +CPD-12403 SMILE CSCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12403 InChI InChI=1S/C14H27N3O4S2/c1-22-8-6-4-2-3-5-7-12(17-21)23-10-11(15)14(20)16-9-13(18)19/h11,21H,2-10,15H2,1H3,(H,16,20)(H,18,19)/p-1/b17-12-/t11-/m0/s1 C14H26N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12403 InChIKey AFUUQIYPOMVOTN-TUCQUAOGSA-M Marvin 26.1 7 2026-09-22 +CPD-12404 SMILE CSCCCCCCCCC=[N+]([O-])[O-] C10H20NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12404 InChI InChI=1S/C10H20NO2S/c1-14-10-8-6-4-2-3-5-7-9-11(12)13/h9H,2-8,10H2,1H3/q-1 C10H20NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-12404 InChIKey FGKUJYZOARTQBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12405 SMILE CSCCCCCCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N\O C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12405 InChI InChI=1S/C20H36N4O7S2/c1-32-11-7-5-3-2-4-6-8-17(24-31)33-13-15(19(28)22-12-18(26)27)23-16(25)10-9-14(21)20(29)30/h14-15,31H,2-13,21H2,1H3,(H,22,28)(H,23,25)(H,26,27)(H,29,30)/p-3/b24-17-/t14-,15-/m0/s1 C20H33N4O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-12405 InChIKey GPZLPQNMTKAECU-QNPAVUSQSA-K Marvin 26.1 7 2026-09-22 +CPD-12406 SMILE CSCCCCCCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N\O C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12406 InChI InChI=1S/C15H29N3O4S2/c1-23-9-7-5-3-2-4-6-8-13(18-22)24-11-12(16)15(21)17-10-14(19)20/h12,22H,2-11,16H2,1H3,(H,17,21)(H,19,20)/p-1/b18-13-/t12-/m0/s1 C15H28N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12406 InChIKey XYOACNDOMQSCCR-JYRXDZGKSA-M Marvin 26.1 7 2026-09-22 +CPD-12408 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2cc(O)c(O)cc2[nH]1 C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12408 InChI InChI=1S/C16H12N2O4/c19-13-3-7-1-11(17-9(7)5-15(13)21)12-2-8-4-14(20)16(22)6-10(8)18-12/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12408 InChIKey JOKGEXDXSDUJIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12409 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]ccc12 C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12409 InChI InChI=1S/C16H12N2O4/c19-12-4-7-3-11(18-9(7)5-13(12)20)15-8-1-2-17-10(8)6-14(21)16(15)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12409 InChIKey KXVRIZRVTJPCMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1241 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-1241 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-1241 InChIKey NBSCHQHZLSJFNQ-PHYPRBDBSA-L Marvin 26.1 7 2026-09-22 +CPD-12410 SMILE Oc1cc2cc([nH]c2cc1O)-c1cc2c(-c3cc4cc(O)c(O)cc4[nH]3)c(O)c(O)cc2[nH]1 C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12410 InChI InChI=1S/C24H17N3O6/c28-18-3-9-1-15(25-12(9)6-20(18)30)16-5-11-14(27-16)8-22(32)24(33)23(11)17-2-10-4-19(29)21(31)7-13(10)26-17/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12410 InChIKey LFWNBKANHCZNAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12411 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12411 InChI InChI=1S/C18H12N2O8/c21-11-3-7-5(1-9(19-7)17(25)26)13(15(11)23)14-6-2-10(18(27)28)20-8(6)4-12(22)16(14)24/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12411 InChIKey FXOYAOLSFLTAPO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12412 SMILE Oc1cc2cc([nH]c2c(c1O)-c1c(O)c(O)cc2[nH]c(cc12)C([O-])=O)C([O-])=O C18H10N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12412 InChI InChI=1S/C18H12N2O8/c21-10-2-5-1-8(17(25)26)20-14(5)13(16(10)24)12-6-3-9(18(27)28)19-7(6)4-11(22)15(12)23/h1-4,19-24H,(H,25,26)(H,27,28)/p-2 C18H10N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-12412 InChIKey MTPMCBLEYQKBMW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12413 SMILE Oc1cc2[nH]c(cc2c(c1O)-c1c(O)c(O)c(-c2c(O)c(O)cc3[nH]c(cc23)C([O-])=O)c2[nH]c(cc12)C([O-])=O)C([O-])=O C27H14N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12413 InChI InChI=1S/C27H17N3O12/c31-14-4-9-6(1-11(28-9)25(37)38)16(21(14)33)18-8-3-13(27(41)42)30-20(8)19(24(36)23(18)35)17-7-2-12(26(39)40)29-10(7)5-15(32)22(17)34/h1-5,28-36H,(H,37,38)(H,39,40)(H,41,42)/p-3 C27H14N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12413 InChIKey YHAOEFXVWLWZML-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12414 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2cc[nH]c12 C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12414 InChI InChI=1S/C16H12N2O4/c19-11-5-8-3-10(18-9(8)6-12(11)20)14-15-7(1-2-17-15)4-13(21)16(14)22/h1-6,17-22H C16H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-12414 InChIKey ZRACRUXIUBFFQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12415 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2cc[nH]c12 C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12415 InChI InChI=1S/C24H17N3O6/c28-16-5-10-3-14(26-12(10)7-17(16)29)20-11-6-15(27-13(11)8-19(31)23(20)32)21-22-9(1-2-25-22)4-18(30)24(21)33/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12415 InChIKey UUZHEFIXDYYLOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12416 SMILE Oc1cc2cc([nH]c2cc1O)-c1c(O)c(O)cc2[nH]c(cc12)-c1c(O)c(O)cc2[nH]ccc12 C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12416 InChI InChI=1S/C24H17N3O6/c28-17-4-9-3-15(26-12(9)6-18(17)29)22-11-5-16(27-14(11)8-20(31)24(22)33)21-10-1-2-25-13(10)7-19(30)23(21)32/h1-8,25-33H C24H17N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-12416 InChIKey YMEQFHOQIKHCTD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12417 SMILE COc1cc(\C=C\C(=O)OCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C21H28NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12417 InChI InChI=1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/p-1/b6-5+,22-15-/t14-,18-,19+,20-,21+/m1/s1 C21H28NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12417 InChIKey ZXNGTIMPVQJBQY-LUPOLDEESA-M Marvin 26.1 7 2026-09-22 +CPD-12418 SMILE [NH3+]CCc1cc(O)c(O)c(SCC([NH3+])C([O-])=O)c1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-22 +CPD-12418 InChI InChI=1S/C11H16N2O4S/c12-2-1-6-3-8(14)10(15)9(4-6)18-5-7(13)11(16)17/h3-4,7,14-15H,1-2,5,12-13H2,(H,16,17)/p+1 C11H17N2O4S 1 Marvin 26.1 7 2026-09-22 +CPD-12418 InChIKey BZYHBWCVRKSWDB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-1242 SMILE OC[C@H]1O[C@@H](O)[C@H](O)C(=O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-1242 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-3,5-8,10-11H,1H2/t2-,3+,5-,6-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-1242 InChIKey APIQNBNBIICCON-FKMSRSAHSA-N Marvin 26.1 7 2026-09-22 +CPD-12420 SMILE OC[C@H]1O[C@@H](S\C(CCCCOC(=O)c2ccccc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H24NO11S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12420 InChI InChI=1S/C18H25NO11S2/c20-10-12-14(21)15(22)16(23)18(29-12)31-13(19-30-32(25,26)27)8-4-5-9-28-17(24)11-6-2-1-3-7-11/h1-3,6-7,12,14-16,18,20-23H,4-5,8-10H2,(H,25,26,27)/p-1/b19-13-/t12-,14-,15+,16-,18+/m1/s1 C18H24NO11S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12420 InChIKey IEVWTBIZULGLHA-VUPCDYMOSA-M Marvin 26.1 7 2026-09-22 +CPD-12421 SMILE OC[C@H]1O[C@@H](S\C(CC(OC(=O)c2ccccc2)C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C18H22NO11S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12421 InChI InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/p-1/b19-13-/t11?,12-,14-,15+,16-,18+/m1/s1 C18H22NO11S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12421 InChIKey NCAVLZAQUKCVIQ-VRZAYVRFSA-M Marvin 26.1 7 2026-09-22 +CPD-12422 SMILE COc1cc(\C=C\C(=O)OCCCC\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)cc(OC)c1O C22H30NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12422 InChI InChI=1S/C22H31NO14S2/c1-33-13-9-12(10-14(34-2)18(13)26)6-7-17(25)35-8-4-3-5-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(11-24)36-22/h6-7,9-10,15,19-22,24,26-29H,3-5,8,11H2,1-2H3,(H,30,31,32)/p-1/b7-6+,23-16-/t15-,19-,20+,21-,22+/m1/s1 C22H30NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12422 InChIKey QLYVNSUTQJZDJB-YFERVVOTSA-M Marvin 26.1 7 2026-09-22 +CPD-12423 SMILE COc1cc(\C=C\C(=O)OC(C\C(S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=N\OS([O-])(=O)=O)C=C)cc(OC)c1O C22H28NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12423 InChI InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/p-1/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1 C22H28NO14S2 -1 Marvin 26.1 7 2026-09-22 +CPD-12423 InChIKey WJTPNROZULSXGJ-JDEQPLKTSA-M Marvin 26.1 7 2026-09-22 +CPD-12424 SMILE CN(C)c1ccc(cc1)N=O C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12424 InChI InChI=1S/C8H10N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6H,1-2H3 C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12424 InChIKey CMEWLCATCRTSGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12425 SMILE CN(C)c1ccc(NO)cc1 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12425 InChI InChI=1S/C8H12N2O/c1-10(2)8-5-3-7(9-11)4-6-8/h3-6,9,11H,1-2H3 C8H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12425 InChIKey OQCYOHPVXHQWSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12426 SMILE CN(C)c1ccc(\C=C\C=O)cc1 C11H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-12426 InChI InChI=1S/C11H13NO/c1-12(2)11-7-5-10(6-8-11)4-3-9-13/h3-9H,1-2H3/b4-3+ C11H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-12426 InChIKey RUKJCCIJLIMGEP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +CPD-12427 SMILE [O-]c1nc2c(NC(=[NH2+])N=C2[O-])[nH]1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12427 InChI InChI=1S/C5H5N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)/p-1 C5H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12427 InChIKey CLGFIVUFZRGQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12428 SMILE [O-]C1=NC(=[NH2+])NC=C1 C4H5N3O 0 Marvin 26.1 7 2026-09-22 +CPD-12428 InChI InChI=1S/C4H5N3O/c5-4-6-2-1-3(8)7-4/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-22 +CPD-12428 InChIKey XQCZBXHVTFVIFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12429 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-12429 InChI InChI=1S/C7H16N4O2/c1-4(5(8)6(12)13)2-3-11-7(9)10/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4?,5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-12429 InChIKey VRWSVIUPXSFVFZ-AKGZTFGVSA-O Marvin 26.1 7 2026-09-22 +CPD-1243 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-1243 InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-1243 InChIKey DLRVVLDZNNYCBX-BTLHAWITSA-N Marvin 26.1 7 2026-09-22 +CPD-12430 SMILE CC(CCNC(N)=[NH2+])C(=O)C([O-])=O C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-12430 InChI InChI=1S/C7H13N3O3/c1-4(5(11)6(12)13)2-3-10-7(8)9/h4H,2-3H2,1H3,(H,12,13)(H4,8,9,10) C7H13N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-12430 InChIKey HLXRGRMMMNFZHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12435 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C12H16O13 -2 Marvin 26.1 7 2026-09-22 +CPD-12435 InChI InChI=1S/C12H18O13/c13-1-2(14)7(9(18)19)25-12(5(1)17)24-6-3(15)4(16)11(22)23-8(6)10(20)21/h1-8,11-17,22H,(H,18,19)(H,20,21)/p-2/t1-,2+,3+,4+,5+,6+,7-,8-,11-,12-/m0/s1 C12H16O13 -2 Marvin 26.1 7 2026-09-22 +CPD-12435 InChIKey IGSYEZFZPOZFNC-MMGXBETBSA-L Marvin 26.1 7 2026-09-22 +CPD-12439 SMILE OC1O[C@@H](C(OC2O[C@@H]([C@H](OC3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-12439 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9?,10+,11-,12-,16?,17?,18?/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-12439 InChIKey OJSLFVXSYWEYPC-CPXHFYNKSA-K Marvin 26.1 7 2026-09-22 +CPD-1244 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-1244 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-1244 InChIKey ITPHOIFCAFNCLL-ASMJPISFSA-L Marvin 26.1 7 2026-09-22 +CPD-12443 SMILE CC(=C)C1CCC(=CC1)C([O-])=O C10H13O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12443 InChI InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/p-1 C10H13O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12443 InChIKey CDSMSBUVCWHORP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12444 SMILE CC(=C)C1CCC(C(O)C1)C([O-])=O C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12444 InChI InChI=1S/C10H16O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h7-9,11H,1,3-5H2,2H3,(H,12,13)/p-1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12444 InChIKey MYINPIFJBYJQKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12445 SMILE CC(=C)C(CCCC([O-])=O)CC([O-])=O C10H14O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12445 InChI InChI=1S/C10H16O4/c1-7(2)8(6-10(13)14)4-3-5-9(11)12/h8H,1,3-6H2,2H3,(H,11,12)(H,13,14)/p-2 C10H14O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12445 InChIKey OOJAVYUZAPJSNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12447 SMILE OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-12447 InChI InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-12447 InChIKey IOUVKUPGCMBWBT-QNDFHXLGSA-N Marvin 26.1 7 2026-09-22 +CPD-12449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)cc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12449 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-4,6-7,15-16,19,23-25,29,38,41-42H,5,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12449 InChIKey KGYNXBHEANIYOS-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-12450 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12450 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12450 InChIKey BHQCQFFYRZLCQQ-UTLSPDKDSA-M Marvin 26.1 7 2026-09-22 +CPD-12451 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12451 InChI InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H39O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12451 InChIKey BHQCQFFYRZLCQQ-UXWVVXDJSA-M Marvin 26.1 7 2026-09-22 +CPD-12452 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12452 InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 C24H37O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12452 InChIKey OEKUSRBIIZNLHZ-DJDNIQJZSA-M Marvin 26.1 7 2026-09-22 +CPD-12454 SMILE COC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12454 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12454 InChIKey CHQAJZULNPRMEN-ITIYDSSPSA-I Marvin 26.1 7 2026-09-22 +CPD-12455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C54H90O11P -1 Marvin 26.1 7 2026-09-22 +CPD-12455 InChI InChI=1S/C54H91O11P/c1-39(2)19-12-21-41(5)23-14-25-43(7)27-16-28-44(8)29-17-31-46(10)33-35-62-37-48(38-64-66(60,61)65-54-52(58)50(56)49(55)51(57)53(54)59)63-36-34-47(11)32-18-30-45(9)26-15-24-42(6)22-13-20-40(3)4/h19-20,23-24,27,29-30,33-34,48-59H,12-18,21-22,25-26,28,31-32,35-38H2,1-11H3,(H,60,61)/p-1/b41-23+,42-24+,43-27+,44-29+,45-30+,46-33+,47-34+/t48-,49-,50-,51+,52+,53+,54-/m0/s1 C54H90O11P -1 Marvin 26.1 7 2026-09-22 +CPD-12455 InChIKey DRFUADABOVAILU-OPGLVZKVSA-M Marvin 26.1 7 2026-09-22 +CPD-12456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C59H98O11P -1 Marvin 26.1 7 2026-09-22 +CPD-12456 InChI InChI=1S/C59H99O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53-64H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H,65,66)/p-1/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-,54-,55-,56+,57+,58+,59-/m0/s1 C59H98O11P -1 Marvin 26.1 7 2026-09-22 +CPD-12456 InChIKey JKMINFBFTJOCQS-DPGYJJBXSA-M Marvin 26.1 7 2026-09-22 +CPD-12457 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +CPD-12457 InChI InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +CPD-12457 InChIKey AWDRATDZQPNJFN-VAYUFCLWSA-L Marvin 26.1 7 2026-09-22 +CPD-12459 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12459 InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27-,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12459 InChIKey NTXGVHCCXVHYCL-GTVVQKTFSA-K Marvin 26.1 7 2026-09-22 +CPD-12460 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12460 InChI InChI=1S/C60H100O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,47H,14-24,26,28,30,32,34,36,38,40,42,44,46,48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47- C60H97O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12460 InChIKey WURMRKUXTPWSRM-IKHYFIKWSA-K Marvin 26.1 7 2026-09-22 +CPD-12461 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12461 InChI 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26.1 7 2026-09-22 +CPD-12468 InChI InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H C12H8N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-12468 InChIKey ODOFDWDUSSFUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12469 SMILE [NH3+]C1(O)C=CC=CC1O C6H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD-12469 InChI InChI=1S/C6H9NO2/c7-6(9)4-2-1-3-5(6)8/h1-5,8-9H,7H2/p+1 C6H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD-12469 InChIKey PWWIBLJDJCLRSC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-12470 SMILE [*][NH2+][C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H]([NH2+][*])C([*])=O)c12)C([*])=O C14H13N3O4R4S 2 Marvin 26.1 7 2026-09-22 +CPD-12472 SMILE CCOS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12 C15H16N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-12472 InChI InChI=1S/C13H11N2.C2H6O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-2-6-7(3,4)5/h2-9H,1H3;2H2,1H3,(H,3,4,5)/q+1;/p-1 C15H16N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-12472 InChIKey VOGITCHENSZHDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12475 SMILE c1ccc2c(c1)[nH]c1ccccc21 C12H9N 0 Marvin 26.1 7 2026-09-22 +CPD-12475 InChI InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H C12H9N 0 Marvin 26.1 7 2026-09-22 +CPD-12475 InChIKey UJOBWOGCFQCDNV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12476 SMILE Nc1ccccc1-c1cccc(O)c1O C12H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12476 InChI InChI=1S/C12H11NO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H,13H2 C12H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12476 InChIKey WPDDFIBFWKUENN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12479 SMILE CN1c2[nH]cnc2C(=O)N(C)C1=O C7H8N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-12479 InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) C7H8N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-12479 InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12480 SMILE CN1c2nc(O)n(C)c2C(=O)N(C)C1=O C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-12480 InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) C8H10N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-12480 InChIKey BYXCFUMGEBZDDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12481 SMILE Cn1c(O)nc2nc(O)nc(O)c12 C6H6N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-12481 InChI InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) C6H6N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-12481 InChIKey YHNNPKUFPWLTOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12482 SMILE CN1c2nc(O)n(C)c2C([O-])=NC1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12482 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12482 InChIKey HMLZLHKHNBLLJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12483 SMILE CN1C([O-])=Nc2nc(O)n(C)c2C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12483 InChI InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12483 InChIKey NOFNCLGCUJJPKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12484 SMILE CNC([O-])=[NH+]C C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12484 InChI InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12484 InChIKey MGJKQDOBUOMPEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12485 SMILE C[NH+]=C([O-])N(C)C1N=C([O-])N(C)C1=O C7H11N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12485 InChI InChI=1S/C7H12N4O3/c1-8-6(13)10(2)4-5(12)11(3)7(14)9-4/h4H,1-3H3,(H,8,13)(H,9,14)/p-1 C7H11N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12485 InChIKey SUPBSHBVIKDGQN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12486 SMILE [NH3+][C@@H](CS(=O)Cc1ccccc1)C([O-])=O C10H13NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-12486 InChI InChI=1S/C10H13NO3S/c11-9(10(12)13)7-15(14)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-,15?/m0/s1 C10H13NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-12486 InChIKey OBQBHBOGTLPNJM-HJULIUOESA-N Marvin 26.1 7 2026-09-22 +CPD-12487 SMILE O=S(Cc1ccccc1)SCc1ccccc1 C14H14OS2 0 Marvin 26.1 7 2026-09-22 +CPD-12487 InChI InChI=1S/C14H14OS2/c15-17(12-14-9-5-2-6-10-14)16-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C14H14OS2 0 Marvin 26.1 7 2026-09-22 +CPD-12487 InChIKey VUJONJHZKSZFSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12489 SMILE CN1c2[nH]c([O-])nc2C([O-])=NC1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-12489 InChI InChI=1S/C6H6N4O3/c1-10-3-2(7-5(12)8-3)4(11)9-6(10)13/h1H3,(H2,7,8,12)(H,9,11,13)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-12489 InChIKey ODCYDGXXCHTFIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12490 SMILE O=S=Cc1ccccc1 C7H6OS 0 Marvin 26.1 7 2026-09-22 +CPD-12490 InChI InChI=1S/C7H6OS/c8-9-6-7-4-2-1-3-5-7/h1-6H C7H6OS 0 Marvin 26.1 7 2026-09-22 +CPD-12490 InChIKey GVIKGYDBKSJYAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12491 SMILE OSCc1ccccc1 C7H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-12491 InChI InChI=1S/C7H8OS/c8-9-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-12491 InChIKey PWRKXLBZLTYQGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12492 SMILE 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26.1 7 2026-09-22 +CPD-12495 InChI InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h7,16-18,20-26,29-31H,8-15H2,1-6H3/t17-,18-,20-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H48O3 0 Marvin 26.1 7 2026-09-22 +CPD-12495 InChIKey UJGZOSZMMQGHPD-GTYSVAQVSA-N Marvin 26.1 7 2026-09-22 +CPD-12496 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-12496 InChI InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1 C28H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-12496 InChIKey PCLHVGYGQYOJEF-YPODHHRNSA-N Marvin 26.1 7 2026-09-22 +CPD-12497 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3COC(=O)[C@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O5 0 Marvin 26.1 7 2026-09-22 +CPD-12497 InChI 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InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/p-2/t1-,2-,3+,4+,6+/m0/s1 C6H8O10S -2 Marvin 26.1 7 2026-09-22 +CPD-12518 InChIKey COJBCAMFZDFGFK-VCSGLWQLSA-L Marvin 26.1 7 2026-09-22 +CPD-12520 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)NP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12520 InChI InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12520 InChIKey COFNIXBQVWFHTR-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +CPD-12521 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12521 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12521 InChIKey AEMOLEFTQBMNLQ-QIUUJYRFSA-M Marvin 26.1 7 2026-09-22 +CPD-12523 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[NH3+]CCOC(=O)CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C17H22N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12579 InChI InChI=1S/C17H25N3O12/c18-4-6-32-12(23)8-16(30,14(26)27)7-10(21)19-5-2-9(13(24)25)20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-3 C17H22N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12579 InChIKey XDMDJXGKRPSSPK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12580 SMILE [NH3+]C(CCN=C([O-])CC(O)(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C17H22N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12580 InChI InChI=1S/C17H25N3O12/c18-9(13(24)25)2-4-19-10(21)7-16(30,14(26)27)8-12(23)32-6-5-20-11(22)1-3-17(20,31)15(28)29/h9,30-31H,1-8,18H2,(H,19,21)(H,24,25)(H,26,27)(H,28,29)/p-3 C17H22N3O12 -3 Marvin 26.1 7 2026-09-22 +CPD-12580 InChIKey VUKVSABSXJCFCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12581 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C18H31NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-12581 InChI InChI=1S/C18H31NO2S/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-13-17(19)18(20)21/h7,9,11,17H,5-6,8,10,12-13,19H2,1-4H3,(H,20,21)/b15-9+,16-11+/t17-/m0/s1 C18H31NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-12581 InChIKey SYSLNQMKLROGCL-BCYUYYMPSA-N Marvin 26.1 7 2026-09-22 +CPD-12582 SMILE [NH3+]CCCCC(N=C(O)c1cccc(O)c1O)C([O-])=NC(CO)C([O-])=O C16H22N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12582 InChI InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/p-1 C16H22N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12582 InChIKey NNTXFOAPABMVEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12583 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3C([O-])=O)[C@@H]2N=C(C)[O-])O[C@@H]1C([O-])=O C28H40N2O23 -4 Marvin 26.1 7 2026-09-22 +CPD-12583 InChI InChI=1S/C28H44N2O23/c1-5(33)29-9-13(37)11(35)7(3-31)47-26(9)51-20-15(39)17(41)28(53-22(20)24(44)45)50-18-10(30-6(2)34)27(48-8(4-32)12(18)36)52-19-14(38)16(40)25(46)49-21(19)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/p-4/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,25?,26+,27+,28-/m1/s1 C28H40N2O23 -4 Marvin 26.1 7 2026-09-22 +CPD-12583 InChIKey UUIOBSMRTZOIBC-GFDBXWJMSA-J Marvin 26.1 7 2026-09-22 +CPD-12585 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12585 InChI InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+ C15H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12585 InChIKey WJHFZYAELPOJIV-IJFRVEDASA-M Marvin 26.1 7 2026-09-22 +CPD-12586 SMILE COC(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-12586 InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+ C16H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-12586 InChIKey NWKXNIPBVLQYAB-VDQVFBMKSA-N Marvin 26.1 7 2026-09-22 +CPD-12587 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C15H25O4P -2 Marvin 26.1 7 2026-09-22 +CPD-12587 InChI InChI=1S/C15H27O4P/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-19-20(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,16,17,18)/p-2/b14-9+,15-11+ C15H25O4P -2 Marvin 26.1 7 2026-09-22 +CPD-12587 InChIKey ALEWCKXBHSDCCT-YFVJMOTDSA-L Marvin 26.1 7 2026-09-22 +CPD-12588 SMILE CCCCCC(=O)c1c(O)cc2Cc3cc(O)cc(O)c3C(=O)c2c1O C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-12588 InChI InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-12588 InChIKey CIFXLTLZYCPTJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12589 SMILE OC(CC([O-])=O)(CC([O-])=NCCC[C@@H](N=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C17H17N2O14 -7 Marvin 26.1 7 2026-09-22 +CPD-12589 InChI InChI=1S/C17H24N2O14/c20-9(4-16(32,14(28)29)6-11(22)23)18-3-1-2-8(13(26)27)19-10(21)5-17(33,15(30)31)7-12(24)25/h8,32-33H,1-7H2,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)(H,30,31)/p-7/t8-,16+,17-/m1/s1 C17H17N2O14 -7 Marvin 26.1 7 2026-09-22 +CPD-12589 InChIKey VJSIXUQLTJCRCS-DFQXCPINSA-G Marvin 26.1 7 2026-09-22 +CPD-12590 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=NCCN=C([O-])CCC(=O)C([O-])=O)C([O-])=O)C([O-])=O C16H19N4O11 -5 Marvin 26.1 7 2026-09-22 +CPD-12590 InChI InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/p-5/t8-,16?/m0/s1 C16H19N4O11 -5 Marvin 26.1 7 2026-09-22 +CPD-12590 InChIKey SIAZVTIHOHTZDD-UOCSPZAXSA-I Marvin 26.1 7 2026-09-22 +CPD-12591 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSCC([NH3+])C([O-])=O C23H39NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-12591 InChI InChI=1S/C23H39NO2S/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-27-17-22(24)23(25)26/h9,11,13,15,22H,6-8,10,12,14,16-17,24H2,1-5H3,(H,25,26)/b19-11+,20-13+,21-15+ C23H39NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-12591 InChIKey ZVHYBHXYDZELLD-YKBIRWAZSA-N Marvin 26.1 7 2026-09-22 +CPD-12592 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C20H32NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-12592 InChI InChI=1S/C20H33NO3S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-25-14-19(20(23)24)21-18(5)22/h8,10,12,19H,6-7,9,11,13-14H2,1-5H3,(H,21,22)(H,23,24)/p-1/b16-10+,17-12+/t19-/m0/s1 C20H32NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-12592 InChIKey XTURYZYJYQRJDO-BNAHBJSTSA-M Marvin 26.1 7 2026-09-22 +CPD-12594 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C20H33O4P -2 Marvin 26.1 7 2026-09-22 +CPD-12594 InChI InChI=1S/C20H35O4P/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-24-25(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H2,21,22,23)/p-2/b18-11+,19-13+,20-15+ C20H33O4P -2 Marvin 26.1 7 2026-09-22 +CPD-12594 InChIKey VHUBNUSXPIJYSG-QIRCYJPOSA-L Marvin 26.1 7 2026-09-22 +CPD-12595 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12595 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12595 InChIKey YLKFQNUGXOLRNI-QDQPNEQZSA-M Marvin 26.1 7 2026-09-22 +CPD-12596 SMILE [C-]#[N+]Cc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12596 InChI InChI=1S/C8H7N/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2 C8H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12596 InChIKey RIWNFZUWWRVGEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12598 SMILE CCCCN=C[O-] C5H10NO -1 Marvin 26.1 7 2026-09-22 +CPD-12598 InChI InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)/p-1 C5H10NO -1 Marvin 26.1 7 2026-09-22 +CPD-12598 InChIKey QQGNLKJAIVSNCO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12599 SMILE [C-]#[N+]c1ccc2ccccc2c1 C11H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12599 InChI InChI=1S/C11H7N/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H C11H7N 0 Marvin 26.1 7 2026-09-22 +CPD-12599 InChIKey ZZKQDMRCHFQQCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12600 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO C23H38O4 0 Marvin 26.1 7 2026-09-22 +CPD-12600 InChI InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H38O4 0 Marvin 26.1 7 2026-09-22 +CPD-12600 InChIKey RCRCTBLIHCHWDZ-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +CPD-12601 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12601 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12601 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-22 +CPD-12602 SMILE [O-]S(=O)CCNC(=[NH2+])NP([O-])([O-])=O C3H8N3O5PS -2 Marvin 26.1 7 2026-09-22 +CPD-12602 InChI InChI=1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/p-2 C3H8N3O5PS -2 Marvin 26.1 7 2026-09-22 +CPD-12602 InChIKey ZGZSALVJNJADDS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12603 SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCS([O-])(=O)=O C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +CPD-12603 InChI InChI=1S/C3H10N3O6PS/c4-3(6-13(7,8)9)5-1-2-14(10,11)12/h1-2H2,(H,10,11,12)(H5,4,5,6,7,8,9)/p-2 C3H8N3O6PS -2 Marvin 26.1 7 2026-09-22 +CPD-12603 InChIKey JOYGYOHHMWVUFM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12607 SMILE [NH3+][C@@H](CO)C([O-])=NCC([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12607 InChI InChI=1S/C5H10N2O4/c6-3(2-8)5(11)7-1-4(9)10/h3,8H,1-2,6H2,(H,7,11)(H,9,10)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12607 InChIKey WOUIMBGNEUWXQG-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-12608 SMILE [NH3+]C(CCP(O)([O-])=O)C([O-])=O C4H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-12608 InChI InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-12608 InChIKey DDOQBQRIEWHWBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12609 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1=O C15H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-12609 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-12609 InChIKey JHYXBPPMXZIHKG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 +CPD-12610 SMILE O.O.[Mn] H4MnO2 0 Marvin 26.1 7 2026-09-22 +CPD-12610 InChI InChI=1S/Mn.2H2O/h;2*1H2 H4MnO2 0 Marvin 26.1 7 2026-09-22 +CPD-12610 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12611 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-12611 InChI InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-12611 InChIKey YNXUITAACINYQG-VWQKURAKSA-N Marvin 26.1 7 2026-09-22 +CPD-12612 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C41H58O 0 Marvin 26.1 7 2026-09-22 +CPD-12612 InChI InChI=1S/C41H58O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-22,24-32H,14,23,33H2,1-11H3/b13-12+,24-15+,25-16+,29-17+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+ C41H58O 0 Marvin 26.1 7 2026-09-22 +CPD-12612 InChIKey OCDSWQXGIQUZCF-AGVJHCIFSA-N Marvin 26.1 7 2026-09-22 +CPD-12613 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C41H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-12613 InChI InChI=1S/C41H60O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-17,19-29,31,42H,18,30,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-12613 InChIKey CGEVWQFVGBQXOA-WQMGISBJSA-N Marvin 26.1 7 2026-09-22 +CPD-12614 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-12614 InChI InChI=1S/C41H58O2/c1-34(22-14-24-36(3)26-16-28-38(5)30-18-32-40(7,8)42)20-12-13-21-35(2)23-15-25-37(4)27-17-29-39(6)31-19-33-41(9,10)43-11/h12-31,42H,32-33H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,30-18+,31-19+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-12614 InChIKey SSZVJOJPPUPCBF-JARCNSDHSA-N Marvin 26.1 7 2026-09-22 +CPD-12615 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC C42H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-12615 InChI InChI=1S/C42H60O2/c1-35(23-15-25-37(3)27-17-29-39(5)31-19-33-41(7,8)43-11)21-13-14-22-36(2)24-16-26-38(4)28-18-30-40(6)32-20-34-42(9,10)44-12/h13-32H,33-34H2,1-12H3/b14-13+,23-15+,24-16+,27-17+,28-18+,31-19+,32-20+,35-21+,36-22+,37-25+,38-26+,39-29+,40-30+ C42H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-12615 InChIKey VAZQBTJCYODOSV-HZUCFJANSA-N Marvin 26.1 7 2026-09-22 +CPD-12616 SMILE COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H58O3 0 Marvin 26.1 7 2026-09-22 +CPD-12616 InChI InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H58O3 0 Marvin 26.1 7 2026-09-22 +CPD-12616 InChIKey AUIMFBMJZYMMRO-MRLRKSOKSA-N Marvin 26.1 7 2026-09-22 +CPD-12617 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H56O4 0 Marvin 26.1 7 2026-09-22 +CPD-12617 InChI InChI=1S/C42H56O4/c1-33(21-15-23-35(3)25-17-27-37(5)29-31-39(43)41(7,8)45-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)30-32-40(44)42(9,10)46-12/h13-32H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,31-29+,32-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C42H56O4 0 Marvin 26.1 7 2026-09-22 +CPD-12617 InChIKey MNKGOUOMGDXWPK-YDDLGYPNSA-N Marvin 26.1 7 2026-09-22 +CPD-12618 SMILE ONc1cccc(Cl)c1O C6H6ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-12618 InChI InChI=1S/C6H6ClNO2/c7-4-2-1-3-5(8-10)6(4)9/h1-3,8-10H C6H6ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-12618 InChIKey WVNYAOFZOVIPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12620 SMILE C\C=C/C=C/C\C=C/CCCCCCCc1cccc(O)c1O C21H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-12620 InChI InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h2-5,7-8,15,17-18,22-23H,6,9-14,16H2,1H3/b3-2-,5-4+,8-7- C21H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-12620 InChIKey IYROWZYPEIMDDN-XTUOKWOTSA-N Marvin 26.1 7 2026-09-22 +CPD-12621 SMILE OC[C@H]1O[C@@H](OC(=O)CCCc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O C18H23NO7 0 Marvin 26.1 7 2026-09-22 +CPD-12621 InChI InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1 C18H23NO7 0 Marvin 26.1 7 2026-09-22 +CPD-12621 InChIKey CIJFFKOICMQHCH-LHKMKVQPSA-N Marvin 26.1 7 2026-09-22 +CPD-12622 SMILE CC\C=C\C=C\C=C/CCCCCCCc1c(O)c(O)ccc1C(C)\C=C\C=C\C=C/CCCCCCCc1cccc(O)c1O C42H58O4 0 Marvin 26.1 7 2026-09-22 +CPD-12622 InChI InChI=1S/C42H58O4/c1-3-4-5-6-7-8-9-10-14-17-20-23-26-31-38-37(33-34-40(44)42(38)46)35(2)28-24-21-18-15-12-11-13-16-19-22-25-29-36-30-27-32-39(43)41(36)45/h4-9,12,15,18,21,24,27-28,30,32-35,43-46H,3,10-11,13-14,16-17,19-20,22-23,25-26,29,31H2,1-2H3/b5-4+,7-6+,9-8-,15-12-,21-18+,28-24+ C42H58O4 0 Marvin 26.1 7 2026-09-22 +CPD-12622 InChIKey RIAWVQFBXPMMDD-WDTFGNNBSA-N Marvin 26.1 7 2026-09-22 +CPD-12626 SMILE C\C(CCCC(C)(C)O)=C/CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCCC(C)(C)O C40H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-12626 InChI InChI=1S/C40H62O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-15,19-25,27-28,41-42H,16-18,26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-12626 InChIKey YBUVIHJIZVAODP-ZDVIUYNHSA-N Marvin 26.1 7 2026-09-22 +CPD-12628 SMILE OC[C@H]1O[C@@H](Oc2ccccc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-12628 InChI InChI=1S/C13H16O8/c14-5-8-9(15)10(16)11(17)13(21-8)20-7-4-2-1-3-6(7)12(18)19/h1-4,8-11,13-17H,5H2,(H,18,19)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-12628 InChIKey TZPBMNKOLMSJPF-BZNQNGANSA-M Marvin 26.1 7 2026-09-22 +CPD-12629 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-12629 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-3-1-2-4-7(6)15/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-12629 InChIKey XNHKMZHWRNMFCU-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +CPD-12630 SMILE OC[C@H]1O[C@@H](OC(=O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-12630 InChI InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(17)13(19-8)20-12(18)7-4-2-1-3-5-7/h1-5,8-11,13-17H,6H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O7 0 Marvin 26.1 7 2026-09-22 +CPD-12630 InChIKey LVFCLUMIBMHAFL-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +CPD-12632 SMILE C\C=C/C=C/C=C\CCCCCCCCc1cc(cc(O)c1O)C(CCCCCCCc1cccc(O)c1O)\C=C\C=C\C=C/C C42H58O4 0 Marvin 26.1 7 2026-09-22 +CPD-12632 InChI InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+ C42H58O4 0 Marvin 26.1 7 2026-09-22 +CPD-12632 InChIKey RRISDBXWLOLICW-VXLUQKRESA-N Marvin 26.1 7 2026-09-22 +CPD-12634 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O)C([O-])=O C20H20N5O6S -3 Marvin 26.1 7 2026-09-22 +CPD-12634 InChI InChI=1S/C20H23N5O6S/c21-7-16(12-8-23-14-4-2-1-3-11(12)14)32-10-15(19(29)24-9-18(27)28)25-17(26)6-5-13(22)20(30)31/h1-4,8,13,15-16,23H,5-6,9-10,22H2,(H,24,29)(H,25,26)(H,27,28)(H,30,31)/p-3/t13-,15-,16?/m0/s1 C20H20N5O6S -3 Marvin 26.1 7 2026-09-22 +CPD-12634 InChIKey IYKWLNJKMRZQJG-JFXOEICMSA-K Marvin 26.1 7 2026-09-22 +CPD-12635 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H15N4O3S -1 Marvin 26.1 7 2026-09-22 +CPD-12635 InChI InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/p-1/t11-,13?/m0/s1 C15H15N4O3S -1 Marvin 26.1 7 2026-09-22 +CPD-12635 InChIKey KRSCQOPJLNSQDL-AMGKYWFPSA-M Marvin 26.1 7 2026-09-22 +CPD-12636 SMILE [NH3+][C@@H](CSC(C#N)c1c[nH]c2ccccc12)C([O-])=O C13H13N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-12636 InChI InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1 C13H13N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-12636 InChIKey XNBDZHNCVGUXMR-NUHJPDEHSA-N Marvin 26.1 7 2026-09-22 +CPD-12642 SMILE [O-]C(=O)CC(=O)C[*] C4H4O3R -1 Marvin 26.1 7 2026-09-22 +CPD-12643 SMILE CC(C)(O)c1ccccc1 C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-12643 InChI InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-12643 InChIKey BDCFWIDZNLCTMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12644 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CC1OC1CCCCC C42H80NO9P 0 Marvin 26.1 7 2026-09-22 +CPD-12644 InChI InChI=1S/C42H80NO9P/c1-6-8-10-11-12-13-14-15-16-17-21-24-28-32-41(44)48-36-38(37-50-53(46,47)49-35-34-43(3,4)5)51-42(45)33-29-25-22-19-18-20-23-27-31-40-39(52-40)30-26-9-7-2/h23,27,38-40H,6-22,24-26,28-37H2,1-5H3/b27-23-/t38-,39?,40?/m1/s1 C42H80NO9P 0 Marvin 26.1 7 2026-09-22 +CPD-12644 InChIKey HZKBHRZARZUXPO-JLBYXMBLSA-N Marvin 26.1 7 2026-09-22 +CPD-12645 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CS([O-])(=O)=O C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +CPD-12645 InChI InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-6/t12-,16-,17-,18+,22-/m1/s1 C23H32N7O20P3S2 -6 Marvin 26.1 7 2026-09-22 +CPD-12645 InChIKey LFBBBBRKKCUFRH-GRFIIANRSA-H Marvin 26.1 7 2026-09-22 +CPD-12646 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12646 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,28-30,34-36,40,51-52H,4-7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12646 InChIKey YCKYOUVXZZJCIU-YGYQDCEASA-I Marvin 26.1 7 2026-09-22 +CPD-12647 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12647 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,28-30,34-36,40,51-52H,4,7,10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12647 InChIKey BVBYYRVLCDMZNJ-UBQHHBPXSA-I Marvin 26.1 7 2026-09-22 +CPD-12648 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12648 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,17-18,28-30,34-36,40,51-52H,4-7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12648 InChIKey DCYIEPVBULEBTJ-URMZFEJISA-I Marvin 26.1 7 2026-09-22 +CPD-12649 SMILE CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12649 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,17-18,28-30,34-36,40,51-52H,4,7,10,13-16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,18-17-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12649 InChIKey NZYUEBLTGZPFJL-JZLOKNPHSA-I Marvin 26.1 7 2026-09-22 +CPD-12650 SMILE Oc1cc(O)c2OC(CC(=O)c2c1)c1cccc(O)c1O C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12650 InChI InChI=1S/C15H12O6/c16-7-4-9-11(18)6-13(21-15(9)12(19)5-7)8-2-1-3-10(17)14(8)20/h1-5,13,16-17,19-20H,6H2 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12650 InChIKey IPJPEHHOBJDDIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12651 SMILE O[C@H]1C=C(C([O-])=O)C(=C[C@H]1O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-12651 InChI InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/p-2/t5-,6+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-12651 InChIKey MFSRJRFDIILHFC-OLQVQODUSA-L Marvin 26.1 7 2026-09-22 +CPD-12652 SMILE CCCCC\C=C/C\C=C/CC#CCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12652 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12652 InChIKey UECZBRRJYAZMDX-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +CPD-12653 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12653 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-,13-12- C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12653 InChIKey JIWBIWFOSCKQMA-LTKCOYKYSA-M Marvin 26.1 7 2026-09-22 +CPD-12654 SMILE CC\C=C/C\C=C/C\C=C/CC#CCCCCC([O-])=O C18H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12654 InChI InChI=1S/C18H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11,14-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12654 InChIKey UXMMIMGEKFYPFK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +CPD-12655 SMILE Oc1ccc(cc1)C(=O)CC(=O)c1c(O)cc(O)cc1O C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12655 InChI InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)11(18)7-14(21)15-12(19)5-10(17)6-13(15)20/h1-6,16-17,19-20H,7H2 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-12655 InChIKey LYBOINSLCFYPDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12656 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CC(=O)c2ccc(O)cc2)c1O C21H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-12656 InChI InChI=1S/C21H22O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)11(25)5-10(24)8-1-3-9(23)4-2-8/h1-4,6,14,17,19-23,26-31H,5,7H2/t14-,17-,19+,20-,21+/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-12656 InChIKey GCEHZSFCBPUADZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-22 +CPD-12657 SMILE OCC1OC(C(O)C(O)C1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12657 InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12657 InChIKey ODBRNZZJSYPIDI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12658 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@@H](O)[C@@H](O)[C@@H]3COP([O-])(=O)O3)c2cc1C C17H17N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12658 InChI InChI=1S/C17H19N4O8P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(24)20-17(25)19-15)5-11(22)14(23)12-6-28-30(26,27)29-12/h3-4,11-12,14,22-23H,5-6H2,1-2H3,(H,26,27)(H,20,24,25)/p-2/t11-,12+,14-/m1/s1 C17H17N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD-12658 InChIKey CVZKYDYRJQYYDJ-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +CPD-12663 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)cc2C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-22 +CPD-12663 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-7-2-1-5(15)3-6(7)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-22 +CPD-12663 InChIKey GEZJVEGHJRPQEX-BZNQNGANSA-M Marvin 26.1 7 2026-09-22 +CPD-12665 SMILE OC[C@H]1O[C@@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C13H15O9 -1 Marvin 26.1 7 2026-09-22 +CPD-12665 InChI InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)/p-1/t8-,9-,10+,11-,13-/m1/s1 C13H15O9 -1 Marvin 26.1 7 2026-09-22 +CPD-12665 InChIKey CBTFERBMQQAROP-BZNQNGANSA-M Marvin 26.1 7 2026-09-22 +CPD-12667 SMILE CCCCCCCC\C=C/CCCCCCCC=O C18H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12667 InChI InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,18H,2-8,11-17H2,1H3/b10-9- C18H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12667 InChIKey ZENZJGDPWWLORF-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +CPD-12670 SMILE OCC(CO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12670 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12670 InChIKey YPKWBIWRQWQACN-QCNRFFRDSA-K Marvin 26.1 7 2026-09-22 +CPD-12671 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C=O C5H9ClO4 0 Marvin 26.1 7 2026-09-22 +CPD-12671 InChI InChI=1S/C5H9ClO4/c6-1-3(8)5(10)4(9)2-7/h2-5,8-10H,1H2/t3-,4+,5-/m1/s1 C5H9ClO4 0 Marvin 26.1 7 2026-09-22 +CPD-12671 InChIKey KDUJLBVYFZOEJP-MROZADKFSA-N Marvin 26.1 7 2026-09-22 +CPD-12672 SMILE O[C@H]1[C@@H](O)C(=O)OC1CCl C5H7ClO4 0 Marvin 26.1 7 2026-09-22 +CPD-12672 InChI InChI=1S/C5H7ClO4/c6-1-2-3(7)4(8)5(9)10-2/h2-4,7-8H,1H2/t2?,3-,4-/m1/s1 C5H7ClO4 0 Marvin 26.1 7 2026-09-22 +CPD-12672 InChIKey CBQUKTYYJALFIT-FJWSOENFSA-N Marvin 26.1 7 2026-09-22 +CPD-12673 SMILE O[C@H](CCl)[C@@H](O)[C@@H](O)C([O-])=O C5H8ClO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12673 InChI InChI=1S/C5H9ClO5/c6-1-2(7)3(8)4(9)5(10)11/h2-4,7-9H,1H2,(H,10,11)/p-1/t2-,3-,4-/m1/s1 C5H8ClO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12673 InChIKey IJQSOCFSKCENOW-BXXZVTAOSA-M Marvin 26.1 7 2026-09-22 +CPD-12674 SMILE C[C@@]12OC(=O)[C@@]1(N=C([O-])[C@@H]2CCCl)[C@@H](O)[C@H]1CCCC=C1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12674 InChI InChI=1S/C15H20ClNO4/c1-14-10(7-8-16)12(19)17-15(14,13(20)21-14)11(18)9-5-3-2-4-6-9/h3,5,9-11,18H,2,4,6-8H2,1H3,(H,17,19)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H19ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12674 InChIKey NGWSFRIPKNWYAO-SHTIJGAHSA-M Marvin 26.1 7 2026-09-22 +CPD-12675 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(CCCl)C([O-])=O C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-12675 InChI InChI=1S/C26H41ClN7O19P3S/c1-26(2,19(37)22(38)30-6-4-15(35)29-7-8-57-25(41)13(3-5-27)24(39)40)10-50-56(47,48)53-55(45,46)49-9-14-18(52-54(42,43)44)17(36)23(51-14)34-12-33-16-20(28)31-11-32-21(16)34/h11-14,17-19,23,36-37H,3-10H2,1-2H3,(H,29,35)(H,30,38)(H,39,40)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t13?,14-,17-,18-,19+,23-/m1/s1 C26H35ClN7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-12675 InChIKey JBXARLINRLQPIS-MIZDRFBCSA-H Marvin 26.1 7 2026-09-22 +CPD-12676 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O C10H13ClN5O3 1 Marvin 26.1 7 2026-09-22 +CPD-12676 InChI InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13ClN5O3 1 Marvin 26.1 7 2026-09-22 +CPD-12676 InChIKey IYSNPOMTKFZDHZ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +CPD-12677 SMILE O[C@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)O[C@@H]1CCl C5H8ClO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12677 InChI InChI=1S/C5H10ClO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H8ClO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12677 InChIKey DGVIESZNPVJDPQ-AIHAYLRMSA-L Marvin 26.1 7 2026-09-22 +CPD-12679 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)CCl C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12679 InChI InChI=1S/C25H41ClN7O18P3S/c1-25(2,20(38)23(39)29-4-3-15(35)28-5-6-55-16(36)7-13(34)8-26)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,34,37-38H,3-10H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H36ClN7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12679 InChIKey CWLUDLDKZXZJCX-VKBDFPRVSA-I Marvin 26.1 7 2026-09-22 +CPD-12680 SMILE 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2026-09-22 +CPD-12685 InChI InChI=1S/C15H21NO4/c1-3-10-12(18)16-15(13(19)20-14(10,15)2)11(17)9-7-5-4-6-8-9/h5,7,9-11,17H,3-4,6,8H2,1-2H3,(H,16,18)/p-1/t9-,10+,11+,14+,15+/m1/s1 C15H20NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12685 InChIKey SCJZQKFFYIGMCI-SHTIJGAHSA-M Marvin 26.1 7 2026-09-22 +CPD-12686 SMILE C[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C14H18NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12686 InChI InChI=1S/C14H19NO4/c1-8-11(17)15-14(12(18)19-13(8,14)2)10(16)9-6-4-3-5-7-9/h4,6,8-10,16H,3,5,7H2,1-2H3,(H,15,17)/p-1/t8-,9+,10-,13-,14-/m0/s1 C14H18NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12686 InChIKey XSAPVTUEGDPTEC-BTXSVYSASA-M Marvin 26.1 7 2026-09-22 +CPD-12689 SMILE CCC[C@H]1C([O-])=N[C@@]2([C@@H](O)[C@H]3CCCC=C3)C(=O)O[C@@]12C C16H22NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12689 InChI InChI=1S/C16H23NO4/c1-3-7-11-13(19)17-16(14(20)21-15(11,16)2)12(18)10-8-5-4-6-9-10/h5,8,10-12,18H,3-4,6-7,9H2,1-2H3,(H,17,19)/p-1/t10-,11+,12+,15+,16+/m1/s1 C16H22NO4 -1 Marvin 26.1 7 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InChIKey YPFUJZAAZJXMIP-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-12694 SMILE OCC(=O)CS([O-])(=O)=O C3H5O5S -1 Marvin 26.1 7 2026-09-22 +CPD-12694 InChI InChI=1S/C3H6O5S/c4-1-3(5)2-9(6,7)8/h4H,1-2H2,(H,6,7,8)/p-1 C3H5O5S -1 Marvin 26.1 7 2026-09-22 +CPD-12694 InChIKey MZULZEBLIRPPES-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12695 SMILE Nc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12695 InChI InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)/p-1 C7H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-12695 InChIKey RUCHWTKMOWXHLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12696 SMILE Oc1ccc(cc1C([O-])=O)[N+]([O-])=O C7H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12696 InChI InChI=1S/C7H5NO5/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,9H,(H,10,11)/p-1 C7H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12696 InChIKey PPDRLQLKHRZIJC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12699 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-12699 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-12699 InChIKey VMEHOTODTPXCKT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-12700 SMILE CCC(C)(O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-12700 InChI InChI=1S/C5H9NO/c1-3-5(2,7)4-6/h7H,3H2,1-2H3/t5-/m1/s1 C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-12700 InChIKey VMEHOTODTPXCKT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD-12701 SMILE O[C@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-12701 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-12701 InChIKey NNICRUQPODTGRU-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD-12702 SMILE O[C@@H](C#N)c1ccccc1 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-12702 InChI InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-12702 InChIKey NNICRUQPODTGRU-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-12703 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)ccc1O C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12703 InChI InChI=1S/C28H40N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)15-9-14(36)3-4-16(15)37)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12703 InChIKey JWFTZSFRBMKSNJ-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-12704 SMILE CC(C)CCCCCCCCCCCC(O)C([NH3+])CS([O-])(=O)=O C17H37NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-12704 InChI InChI=1S/C17H37NO4S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(19)16(18)14-23(20,21)22/h15-17,19H,3-14,18H2,1-2H3,(H,20,21,22) C17H37NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-12704 InChIKey XMTQSVIYISYLNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12705 SMILE CC(C)CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12705 InChI InChI=1S/C36H64N7O17P3S/c1-24(2)14-12-10-8-6-5-7-9-11-13-15-27(45)64-19-18-38-26(44)16-17-39-34(48)31(47)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-30(59-61(49,50)51)29(46)35(58-25)43-23-42-28-32(37)40-22-41-33(28)43/h22-25,29-31,35,46-47H,5-21H2,1-4H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12705 InChIKey TZHWAJXXUMOTBV-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +CPD-12706 SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1CF C5H8FO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12706 InChI InChI=1S/C5H10FO7P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-5,7-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12706 InChIKey LUQFMENCTWEBSQ-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +CPD-12707 SMILE O[C@H](CF)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8FO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12707 InChI InChI=1S/C5H10FO7P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5,7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H8FO7P -2 Marvin 26.1 7 2026-09-22 +CPD-12707 InChIKey RGVDXIXIXWVTIL-NQXXGFSBSA-L Marvin 26.1 7 2026-09-22 +CPD-12708 SMILE FCC=O C2H3FO 0 Marvin 26.1 7 2026-09-22 +CPD-12708 InChI InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2 C2H3FO 0 Marvin 26.1 7 2026-09-22 +CPD-12708 InChIKey YYDWYJJLVYDJLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12709 SMILE [O-]C(=O)CF C2H2FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12709 InChI InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1 C2H2FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12709 InChIKey QEWYKACRFQMRMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12710 SMILE [NH3+][C@@H]([C@H](O)CF)C([O-])=O C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +CPD-12710 InChI InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1 C4H8FNO3 0 Marvin 26.1 7 2026-09-22 +CPD-12710 InChIKey GTFWIYJIEXNAOL-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +CPD-12711 SMILE Nc1ccc(O)c(c1)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-12711 InChI InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-12711 InChIKey KBOPZPXVLCULAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12712 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]1O C10H14FN6O6S 1 Marvin 26.1 7 2026-09-22 +CPD-12712 InChI InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/p+1/t5-,6+,9-,10-/m1/s1 C10H14FN6O6S 1 Marvin 26.1 7 2026-09-22 +CPD-12712 InChIKey LTBCQBSAWAZBDF-MLTZYSBQSA-O Marvin 26.1 7 2026-09-22 +CPD-12713 SMILE CC(=O)CF C3H5FO 0 Marvin 26.1 7 2026-09-22 +CPD-12713 InChI InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3 C3H5FO 0 Marvin 26.1 7 2026-09-22 +CPD-12713 InChIKey MSWVMWGCNZQPIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12714 SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCCF C18H32FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12714 InChI InChI=1S/C18H33FO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2H,3-17H2,(H,20,21)/p-1/b2-1- C18H32FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12714 InChIKey XZCKFYWUUUBKNC-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +CPD-12715 SMILE [O-]C(=O)\C=C/C=C/C(=O)C([O-])=O C7H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-12715 InChI InChI=1S/C7H6O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12)/p-2/b3-1+,4-2- C7H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-12715 InChIKey WCKGDNDMGBXASH-TZFCGSKZSA-L Marvin 26.1 7 2026-09-22 +CPD-12716 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CF C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12716 InChI InChI=1S/C23H37FN7O17P3S/c1-23(2,18(35)21(36)27-4-3-13(32)26-5-6-52-14(33)7-24)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H32FN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12716 InChIKey MXORLDKQFQCTLP-GRFIIANRSA-I Marvin 26.1 7 2026-09-22 +CPD-12719 SMILE [NH3+]CCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C19H37N8O9 1 Marvin 26.1 7 2026-09-22 +CPD-12719 InChI InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+1/t7?,8?,9-,11?,12?,13-,14+,15+,16-/m1/s1 C19H37N8O9 1 Marvin 26.1 7 2026-09-22 +CPD-12719 InChIKey AJUBASUIRHJEOK-CIIIZEHESA-O Marvin 26.1 7 2026-09-22 +CPD-12720 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C2C(N1)C([O-])=NCC2O C31H58N12O10 0 Marvin 26.1 7 2026-09-22 +CPD-12720 InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,29-/m1/s1 C31H58N12O10 0 Marvin 26.1 7 2026-09-22 +CPD-12720 InChIKey WUJTXMVGXDQPNN-MCIZGYCYSA-N Marvin 26.1 7 2026-09-22 +CPD-12721 SMILE [NH3+]CCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=NCCCC([NH3+])CC([O-])=N[C@@H]1[C@H](O)[C@@H](OC([O-])=N)[C@@H](CO)O[C@H]1NC1=[NH+]C(C(O)C[NH3+])C(N1)C([O-])=O C31H61N12O11 1 Marvin 26.1 7 2026-09-22 +CPD-12721 InChI InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+1/t15?,16?,17?,18?,19-,23?,24?,25-,26+,27+,28-/m1/s1 C31H61N12O11 1 Marvin 26.1 7 2026-09-22 +CPD-12721 InChIKey DLWGZGTWTREZQM-RMZZIURSSA-O Marvin 26.1 7 2026-09-22 +CPD-12724 SMILE Oc1c(O)c2C(=O)C=C(Oc2cc1[O-])c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12724 InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12724 InChIKey FXNFHKRTJBSTCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12725 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)O[C@@H]([C@H]1O)C([O-])=O C21H16O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12725 InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/p-2/t16-,17-,18+,19-,21+/m0/s1 C21H16O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12725 InChIKey IKIIZLYTISPENI-ZFORQUDYSA-L Marvin 26.1 7 2026-09-22 +CPD-12726 SMILE Oc1ccc(cc1)C1=CC(=O)c2c(O)c(O)c([O-])cc2O1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12726 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12726 InChIKey JVXZRQGOGOXCEC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12727 SMILE COc1c([O-])cc(O)c2C(=O)C=C(Oc12)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12727 InChI InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12727 InChIKey XLTFNNCXVBYBSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12728 SMILE COc1c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12728 InChI InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/p-2/t15-,16-,17+,20-,22+/m0/s1 C22H18O11 -2 Marvin 26.1 7 2026-09-22 +CPD-12728 InChIKey LNOHXHDWGCMVCO-NTKSAMNMSA-L Marvin 26.1 7 2026-09-22 +CPD-12729 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C27H27O17 -1 Marvin 26.1 7 2026-09-22 +CPD-12729 InChI InChI=1S/C27H28O17/c28-7-16-17(33)19(35)24(44-26-21(37)18(34)20(36)23(43-26)25(38)39)27(42-16)41-15-6-10-12(31)4-9(29)5-14(10)40-22(15)8-1-2-11(30)13(32)3-8/h1-6,16-21,23-24,26-28,33-37H,7H2,(H4-,29,30,31,32,38,39)/p-1/t16-,17-,18+,19+,20+,21-,23+,24-,26+,27-/m1/s1 C27H27O17 -1 Marvin 26.1 7 2026-09-22 +CPD-12729 InChIKey QLKOQFLYESIQLL-ZJNQYPEASA-M Marvin 26.1 7 2026-09-22 +CPD-12733 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-12733 InChI InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-12733 InChIKey OVVGHDNPYGTYIT-BNXXONSGSA-N Marvin 26.1 7 2026-09-22 +CPD-12734 SMILE COc1c([O-])cc2OC(=CC(=O)c2c1O)c1ccccc1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12734 InChI InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12734 InChIKey LKOJGSWUMISDOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12738 SMILE [NH3+][C@H]([C@@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12738 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12738 InChIKey YYLQUHNPNCGKJQ-JCYAYHJZSA-M Marvin 26.1 7 2026-09-22 +CPD-12739 SMILE [NH3+][C@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12739 InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2+/m1/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-12739 InChIKey YYLQUHNPNCGKJQ-NCGGTJAESA-M Marvin 26.1 7 2026-09-22 +CPD-12740 SMILE [NH3+][C@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12740 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12740 InChIKey VHVGNTVUSQUXPS-SFYZADRCSA-N Marvin 26.1 7 2026-09-22 +CPD-12741 SMILE [NH3+][C@H]([C@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12741 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12741 InChIKey VHVGNTVUSQUXPS-HTQZYQBOSA-N Marvin 26.1 7 2026-09-22 +CPD-12745 SMILE C\C(CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12745 InChI InChI=1S/C20H38O8P2/c1-15(10-14-27-30(25,26)28-29(22,23)24)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)21/h10,16-17,21H,6-9,11-14H2,1-5H3,(H,25,26)(H2,22,23,24)/p-3/b15-10+/t16-,17+,19-,20+/m0/s1 C20H35O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12745 InChIKey ZDGVATANBJCRHY-NUKBDRAPSA-K Marvin 26.1 7 2026-09-22 +CPD-12746 SMILE CC(CCO)CCC1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C C20H38O2 0 Marvin 26.1 7 2026-09-22 +CPD-12746 InChI InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15?,16?,17?,19-,20+/m0/s1 C20H38O2 0 Marvin 26.1 7 2026-09-22 +CPD-12746 InChIKey MCHQEVJMCLOQAZ-YXAMPDCWSA-N Marvin 26.1 7 2026-09-22 +CPD-12748 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12748 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12748 InChIKey IGGWKHQYMAJOHK-NKBYQBPKSA-N Marvin 26.1 7 2026-09-22 +CPD-12749 SMILE CCCCCCCCC(C)O C10H22O 0 Marvin 26.1 7 2026-09-22 +CPD-12749 InChI InChI=1S/C10H22O/c1-3-4-5-6-7-8-9-10(2)11/h10-11H,3-9H2,1-2H3 C10H22O 0 Marvin 26.1 7 2026-09-22 +CPD-12749 InChIKey ACUZDYFTRHEKOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12750 SMILE C\C(CC[C@H]1OC1(C)C)=C/CC\C(C)=C\C([O-])=O C15H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12750 InChI InChI=1S/C15H24O3/c1-11(8-9-13-15(3,4)18-13)6-5-7-12(2)10-14(16)17/h6,10,13H,5,7-9H2,1-4H3,(H,16,17)/p-1/b11-6+,12-10+/t13-/m1/s1 C15H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12750 InChIKey DIAZNFMKLJLDNM-AQAKBEBOSA-M Marvin 26.1 7 2026-09-22 +CPD-12751 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)O[C@@](C)(CCC21)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12751 InChI InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15?,16?,18-,19+,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-12751 InChIKey IGGWKHQYMAJOHK-DBYSVDLZSA-N Marvin 26.1 7 2026-09-22 +CPD-12753 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H](N=C(C)O)C([O-])=O C25H40NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-12753 InChI InChI=1S/C25H41NO3S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)26-23(6)27/h10,12,14,16,24H,7-9,11,13,15,17-18H2,1-6H3,(H,26,27)(H,28,29)/p-1/b20-12+,21-14+,22-16+/t24-/m0/s1 C25H40NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-12753 InChIKey PKFBJSDMCRJYDC-GEZSXCAASA-M Marvin 26.1 7 2026-09-22 +CPD-12754 SMILE [O-][N+](=O)c1ccc(OP([O-])([O-])=O)cc1 C6H4NO6P -2 Marvin 26.1 7 2026-09-22 +CPD-12754 InChI InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/p-2 C6H4NO6P -2 Marvin 26.1 7 2026-09-22 +CPD-12754 InChIKey XZKIHKMTEMTJQX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12755 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InChI=1S/C79H130O28P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-98-108(94,95)107-109(96,97)106-78-69(90)67(88)71(61(46-82)101-78)102-77-70(91)72(63(84)60(45-81)99-77)103-79-74(65(86)62(83)59(44-80)100-79)105-76-68(89)64(85)66(87)73(104-76)75(92)93/h13,25,27,29,31,33,35,37,39,41,43,59-74,76-91H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,92,93)(H,94,95)(H,96,97)/p-3/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63-,64+,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,76+,77+,78-,79-/m1/s1 C79H127O28P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12771 InChIKey GVXHLXASJYGJHN-PKNWGLGESA-K Marvin 26.1 7 2026-09-22 +CPD-12772 SMILE 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C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12773 InChI InChI=1S/C61H102O12P2/c1-13-46(2)24-14-25-47(3)26-15-27-48(4)28-16-29-49(5)30-17-31-50(6)32-18-33-51(7)34-19-35-52(8)36-20-37-53(9)38-21-39-54(10)40-22-41-55(11)42-23-43-56(12)45-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(44-62)71-61/h13,25,27,29,31,33,35,37,39,41,43,57-65H,14-24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b46-13-,47-25-,48-27-,49-29-,50-31-,51-33-,52-35-,53-37-,54-39+,55-41+,56-43+/t57-,58-,59+,60-,61-/m1/s1 C61H100O12P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12773 InChIKey YNTXUOTYVPQLEH-XLRJZGPESA-L Marvin 26.1 7 2026-09-22 +CPD-12774 SMILE Nc1c(Cl)cccc1-c1cc[nH]c1 C10H9ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-12774 InChI InChI=1S/C10H9ClN2/c11-9-3-1-2-8(10(9)12)7-4-5-13-6-7/h1-6,13H,12H2 C10H9ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-12774 InChIKey VLWKKIHFPGKVHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12775 SMILE Nc1c(Cl)cccc1-c1c[nH]cc1Cl C10H8Cl2N2 0 Marvin 26.1 7 2026-09-22 +CPD-12775 InChI InChI=1S/C10H8Cl2N2/c11-8-3-1-2-6(10(8)13)7-4-14-5-9(7)12/h1-5,14H,13H2 C10H8Cl2N2 0 Marvin 26.1 7 2026-09-22 +CPD-12775 InChIKey RWAXAHFFXZKMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12776 SMILE [O-][N+](=O)c1c(Cl)cccc1-c1c[nH]cc1Cl C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12776 InChI InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H C10H6Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12776 InChIKey QJBZDBLBQWFTPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12777 SMILE CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12777 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12777 InChIKey HIVSMYZAMUNFKZ-PDQACDDGSA-I Marvin 26.1 7 2026-09-22 +CPD-12779 SMILE CCCCCCC[C@@H](O)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12779 InChI InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/p-1/t9-/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12779 InChIKey FYSSBMZUBSBFJL-SECBINFHSA-M Marvin 26.1 7 2026-09-22 +CPD-12780 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C115H184O59P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12780 InChI InChI=1S/C115H188O59P2/c1-53(2)23-13-24-54(3)25-14-26-55(4)27-15-28-56(5)29-16-30-57(6)31-17-32-58(7)33-18-34-59(8)35-19-36-60(9)37-20-38-61(10)39-21-40-62(11)41-22-42-63(12)43-44-153-175(149,150)174-176(151,152)173-113-90(142)82(134)94(70(51-122)161-113)163-112-92(144)99(168-115-101(80(132)75(127)67(48-119)158-115)170-110-89(141)84(136)98(103(172-110)105(147)148)167-107-86(138)78(130)73(125)65(46-117)155-107)95(71(52-123)160-112)164-108-87(139)81(133)93(69(50-121)159-108)162-111-91(143)96(76(128)68(49-120)156-111)165-114-100(79(131)74(126)66(47-118)157-114)169-109-88(140)83(135)97(102(171-109)104(145)146)166-106-85(137)77(129)72(124)64(45-116)154-106/h23,25,27,29,31,33,35,37,39,41,43,64-103,106-144H,13-22,24,26,28,30,32,34,36,38,40,42,44-52H2,1-12H3,(H,145,146)(H,147,148)(H,149,150)(H,151,152)/p-4/b54-25+,55-27+,56-29+,57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82-,83-,84-,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97+,98+,99-,100+,101+,102+,103+,106+,107+,108-,109-,110-,111+,112+,113-,114-,115-/m1/s1 C115H184O59P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12780 InChIKey XLCWVZZEIFORCS-UYKHHSJGSA-J Marvin 26.1 7 2026-09-22 +CPD-12781 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C87H139O34P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12781 InChI InChI=1S/C87H142O34P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-110-122(105,106)121-123(107,108)120-86-75(101)71(97)77(64(47-90)113-86)115-85-76(102)78(68(94)63(46-89)112-85)116-87-80(70(96)67(93)65(114-87)49-109-61(13)91)118-84-74(100)72(98)79(81(119-84)82(103)104)117-83-73(99)69(95)66(92)62(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,62-81,83-90,92-102H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,103,104)(H,105,106)(H,107,108)/p-3/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,73+,74-,75-,76-,77-,78+,79+,80+,81+,83+,84-,85+,86-,87-/m1/s1 C87H139O34P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12781 InChIKey BBTPYXSUGHNSLQ-JNXKOXNNSA-K Marvin 26.1 7 2026-09-22 +CPD-12782 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C89H141O35P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12782 InChI InChI=1S/C89H144O35P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-113-125(107,108)124-126(109,110)123-88-77(103)73(99)79(65(47-91)115-88)118-87-78(104)80(70(96)64(46-90)114-87)119-89-82(72(98)69(95)67(117-89)50-112-63(14)93)121-86-76(102)74(100)81(83(122-86)84(105)106)120-85-75(101)71(97)68(94)66(116-85)49-111-62(13)92/h15,27,29,31,33,35,37,39,41,43,45,64-83,85-91,94-104H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,105,106)(H,107,108)(H,109,110)/p-3/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82+,83+,85+,86-,87+,88-,89-/m1/s1 C89H141O35P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12782 InChIKey WXHLSPDGJCEEES-FXCCJKEVSA-K Marvin 26.1 7 2026-09-22 +CPD-12783 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]5COC(C)(O[C@H]5[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C90H140O36P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12783 InChI InChI=1S/C90H144O36P2/c1-15-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)48-114-127(108,109)126-128(110,111)125-87-75(102)70(97)77(64(47-92)116-87)119-86-76(103)79(68(95)63(46-91)115-86)120-88-81(69(96)67(94)65(117-88)49-112-62(13)93)122-85-74(101)72(99)80(82(123-85)83(104)105)121-84-73(100)71(98)78-66(118-84)50-113-90(14,124-78)89(106)107/h15,27,29,31,33,35,37,39,41,43,45,63-82,84-88,91-92,94-103H,16-26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,104,105)(H,106,107)(H,108,109)(H,110,111)/p-4/b51-15-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41+,60-43+,61-45+/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77-,78-,79+,80+,81+,82+,84+,85-,86+,87-,88-,90?/m1/s1 C90H140O36P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12783 InChIKey BHLBWEATDCEZKJ-TXKHAFJHSA-J Marvin 26.1 7 2026-09-22 +CPD-12784 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12784 InChI InChI=1S/C85H140O33P2/c1-13-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)48-107-119(103,104)118-120(105,106)117-84-73(99)69(95)75(63(47-89)111-84)112-83-74(100)76(66(92)62(46-88)109-83)113-85-78(68(94)65(91)61(45-87)110-85)115-82-72(98)70(96)77(79(116-82)80(101)102)114-81-71(97)67(93)64(90)60(44-86)108-81/h13,25,27,29,31,33,35,37,39,41,43,60-79,81-100H,14-24,26,28,30,32,34,36,38,40,42,44-48H2,1-12H3,(H,101,102)(H,103,104)(H,105,106)/p-3/b49-13-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39+,58-41+,59-43+/t60-,61-,62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,81-,82-,83+,84-,85-/m1/s1 C85H137O33P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12784 InChIKey KLZCREFEFYCDEX-WNEDXFQQSA-K Marvin 26.1 7 2026-09-22 +CPD-12785 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C91H147O38P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12785 InChI InChI=1S/C91H150O38P2/c1-13-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)48-117-130(112,113)129-131(114,115)128-90-78(108)73(103)80(64(47-95)121-90)123-89-79(109)81(69(99)63(46-94)119-89)124-91-83(72(102)67(97)62(45-93)120-91)126-88-77(107)74(104)82(84(127-88)85(110)111)125-87-76(106)71(101)68(98)65(122-87)49-116-86-75(105)70(100)66(96)61(44-92)118-86/h13,25,27,29,31,33,35,37,39,41,43,61-84,86-109H,14-24,26,28,30,32,34,36,38,40,42,44-49H2,1-12H3,(H,110,111)(H,112,113)(H,114,115)/p-3/b50-13-,51-25-,52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39+,59-41+,60-43+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83+,84+,86-,87-,88-,89+,90-,91-/m1/s1 C91H147O38P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12785 InChIKey VXAMHCGLLLDONZ-QYKKZAPKSA-K Marvin 26.1 7 2026-09-22 +CPD-12786 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C97H157O42P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12786 InChI InChI=1S/C97H160O42P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-126-140(120,121)139-141(122,123)138-96-83(116)77(110)85(65(47-100)130-96)133-95-84(117)86(72(105)64(46-99)128-95)134-97-88(76(109)69(102)63(45-98)129-97)136-94-82(115)78(111)87(89(137-94)90(118)119)135-93-81(114)75(108)71(104)67(132-93)50-125-92-80(113)74(107)70(103)66(131-92)49-124-91-79(112)73(106)68(101)62(13)127-91/h14,26,28,30,32,34,36,38,40,42,44,62-89,91-117H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,118,119)(H,120,121)(H,122,123)/p-3/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t62-,63+,64+,65+,66+,67+,68-,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,91+,92+,93+,94+,95-,96+,97+/m0/s1 C97H157O42P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12786 InChIKey ZYAVUDWTGZDSHW-XYKKTBAXSA-K Marvin 26.1 7 2026-09-22 +CPD-12787 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C99H159O43P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12787 InChI InChI=1S/C99H162O43P2/c1-15-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)48-129-143(122,123)142-144(124,125)141-98-85(118)79(112)87(66(47-101)132-98)136-97-86(119)88(74(107)65(46-100)131-97)137-99-90(78(111)73(106)67(135-99)49-126-64(14)102)139-96-84(117)80(113)89(91(140-96)92(120)121)138-95-83(116)77(110)72(105)69(134-95)51-128-94-82(115)76(109)71(104)68(133-94)50-127-93-81(114)75(108)70(103)63(13)130-93/h15,27,29,31,33,35,37,39,41,43,45,63,65-91,93-101,103-119H,16-26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,120,121)(H,122,123)(H,124,125)/p-3/b52-15-,53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41+,61-43+,62-45+/t63-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74+,75+,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-,91-,93+,94+,95+,96+,97-,98+,99+/m0/s1 C99H159O43P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12787 InChIKey NLXOUANNXGTQKI-QXPRXVCNSA-K Marvin 26.1 7 2026-09-22 +CPD-12788 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C101H161O44P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12788 InChI InChI=1S/C101H164O44P2/c1-16-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)48-132-146(124,125)145-147(126,127)144-100-87(120)81(114)89(71(138-100)52-129-66(15)104)139-99-88(121)90(76(109)67(47-102)134-99)140-101-92(80(113)75(108)68(137-101)49-128-65(14)103)142-98-86(119)82(115)91(93(143-98)94(122)123)141-97-85(118)79(112)74(107)70(136-97)51-131-96-84(117)78(111)73(106)69(135-96)50-130-95-83(116)77(110)72(105)64(13)133-95/h16,28,30,32,34,36,38,40,42,44,46,64,67-93,95-102,105-121H,17-27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,122,123)(H,124,125)(H,126,127)/p-3/b53-16-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42+,62-44+,63-46+/t64-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89+,90-,91-,92-,93-,95+,96+,97+,98+,99-,100+,101+/m0/s1 C101H161O44P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12788 InChIKey OTFBINXSWLCQRM-APXDDPKCSA-K Marvin 26.1 7 2026-09-22 +CPD-12789 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-12789 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-12789 InChIKey QIGJYVCQYDKYDW-VXSGSMIHSA-N Marvin 26.1 7 2026-09-22 +CPD-12790 SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O[C@H]2O[C@H](COP([O-])(=O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C17H30O18P -1 Marvin 26.1 7 2026-09-22 +CPD-12790 InChI InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/p-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15?,16-,17-/m1/s1 C17H30O18P -1 Marvin 26.1 7 2026-09-22 +CPD-12790 InChIKey VKSIIEJIUCAGDU-ASRZPUDGSA-M Marvin 26.1 7 2026-09-22 +CPD-12792 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(O)c3ccccc3C(O)c12)S([O-])(=O)=O C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +CPD-12792 InChI InChI=1S/C29H23ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H4-,33,34,35,36,37,40,41,42,43,44,45,46,47,48)/q-1/p-3 C29H20ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +CPD-12792 InChIKey HGCKUBCDMMZCEL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12794 SMILE Nc1c(cc(Nc2ccc(c(c2)N=C2NC(=Nc3cccc(c3)S([O-])(=O)=O)N=C(Cl)[N-]2)S([O-])(=O)=O)c2C(=O)c3ccccc3C(=O)c12)S([O-])(=O)=O C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +CPD-12794 InChI InChI=1S/C29H20ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12H,(H8,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48)/p-4 C29H16ClN7O11S3 -4 Marvin 26.1 7 2026-09-22 +CPD-12794 InChIKey HBMHMFJOSVCMFQ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-12795 SMILE Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2ccc(cc2)S(=O)(=O)CCOS([O-])(=O)=O)cc1S([O-])(=O)=O C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-22 +CPD-12795 InChI InChI=1S/C22H18N2O11S3/c23-20-17(37(29,30)31)11-16(18-19(20)22(26)15-4-2-1-3-14(15)21(18)25)24-12-5-7-13(8-6-12)36(27,28)10-9-35-38(32,33)34/h1-8,11,24H,9-10,23H2,(H,29,30,31)(H,32,33,34)/p-2 C22H16N2O11S3 -2 Marvin 26.1 7 2026-09-22 +CPD-12795 InChIKey MCBQTZHBHPEKHM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12796 SMILE CCN1\C(Sc2cc(ccc12)S([O-])(=O)=O)=N/N=C1\Sc2cc(ccc2N1CC)S([O-])(=O)=O C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-22 +CPD-12796 InChI InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/p-2/b19-17-,20-18+ C18H16N4O6S4 -2 Marvin 26.1 7 2026-09-22 +CPD-12796 InChIKey ZTOJFFHGPLIVKC-YAFCTCPESA-L Marvin 26.1 7 2026-09-22 +CPD-12797 SMILE COc1cccc(OC)c1O C8H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-12797 InChI InChI=1S/C8H10O3/c1-10-6-4-3-5-7(11-2)8(6)9/h3-5,9H,1-2H3 C8H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-12797 InChIKey KLIDCXVFHGNTTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12798 SMILE COc1ccc(CO)cc1OC C9H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-12798 InChI InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5,10H,6H2,1-2H3 C9H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-12798 InChIKey OEGPRYNGFWGMMV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12799 SMILE OCl HClO 0 Marvin 26.1 7 2026-09-22 +CPD-12799 InChI InChI=1S/ClHO/c1-2/h2H HClO 0 Marvin 26.1 7 2026-09-22 +CPD-12799 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12800 SMILE OCl HClO 0 Marvin 26.1 7 2026-09-22 +CPD-12800 InChI InChI=1S/ClHO/c1-2/h2H HClO 0 Marvin 26.1 7 2026-09-22 +CPD-12800 InChIKey QWPPOHNGKGFGJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12803 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](OC(C)=O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)[C@H](C)COC(C)=O C36H56O12 0 Marvin 26.1 7 2026-09-22 +CPD-12803 InChI InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1 C36H56O12 0 Marvin 26.1 7 2026-09-22 +CPD-12803 InChIKey KXTYBXCEQOANSX-WYKQKOHHSA-N Marvin 26.1 7 2026-09-22 +CPD-12804 SMILE COC[C@H]1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C3=C(C[C@H](O)[C@]3(C)\C=C1/2)C(C)C C32H52O9 0 Marvin 26.1 7 2026-09-22 +CPD-12804 InChI InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1 C32H52O9 0 Marvin 26.1 7 2026-09-22 +CPD-12804 InChIKey FEQSXXYJWMCXJX-FMYGVZKHSA-N Marvin 26.1 7 2026-09-22 +CPD-12805 SMILE CC(C)C1=C2CC[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-12805 InChI InChI=1S/C20H32/c1-13(2)16-10-11-20(5)12-18-15(4)6-8-17(18)14(3)7-9-19(16)20/h13-14,17H,6-12H2,1-5H3/t14-,17-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-12805 InChIKey PZSFDLBSQBBRAM-GZRFBZBPSA-N Marvin 26.1 7 2026-09-22 +CPD-12806 SMILE CCOP(=S)(OCC)SCSC(C)(C)C C9H21O2PS3 0 Marvin 26.1 7 2026-09-22 +CPD-12806 InChI InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 C9H21O2PS3 0 Marvin 26.1 7 2026-09-22 +CPD-12806 InChIKey XLNZEKHULJKQBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12808 SMILE CCCCCCCCCCCC(O)CC([O-])=O C14H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12808 InChI InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1 C14H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12808 InChIKey ATRNZOYKSNPPBF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12809 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5nc(cc6c(C=C)c(C)c(cc1n2)n6[Fe](SC[C@H](NC([*])=O)C(=O)N[*])n34)c(C)c5C=C C38H35FeN6O6R2S -2 Marvin 26.1 7 2026-09-22 +CPD-1281 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCS)C([O-])=O C11H18NO7PS -4 Marvin 26.1 7 2026-09-22 +CPD-1281 InChI InChI=1S/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-4/t8-,10+/m1/s1 C11H18NO7PS -4 Marvin 26.1 7 2026-09-22 +CPD-1281 InChIKey JBJSVEVEEGOEBZ-SCZZXKLOSA-J Marvin 26.1 7 2026-09-22 +CPD-12810 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-12810 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-12810 InChIKey FBPFZTCFMRRESA-FSIIMWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-12811 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-12811 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-12811 InChIKey FBPFZTCFMRRESA-KAZBKCHUSA-N Marvin 26.1 7 2026-09-22 +CPD-12812 SMILE Cc1cc(cc(C)c1N)-c1cc(C)c(N)c(C)c1 C16H20N2 0 Marvin 26.1 7 2026-09-22 +CPD-12812 InChI InChI=1S/C16H20N2/c1-9-5-13(6-10(2)15(9)17)14-7-11(3)16(18)12(4)8-14/h5-8H,17-18H2,1-4H3 C16H20N2 0 Marvin 26.1 7 2026-09-22 +CPD-12812 InChIKey UAIUNKRWKOVEES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12814 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCCCC C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12814 InChI InChI=1S/C48H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h35-36,40-41,45-47,54-55H,3-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/t40-,41-,45-,46-,47-/m1/s1 C48H86N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12814 InChIKey PDCWLWQTNQCGRI-IGIWICMZSA-K Marvin 26.1 7 2026-09-22 +CPD-12815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCCCC C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12815 InChI InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/t36-,37-,41-,42-,43-/m1/s1 C44H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12815 InChIKey ITYHVANGBZMQML-BQUKFSKHSA-K Marvin 26.1 7 2026-09-22 +CPD-12816 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-12816 InChI InChI=1S/C42H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/t38-,39+/m1/s1 C42H81NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-12816 InChIKey TZCPCKNHXULUIY-RGULYWFUSA-M Marvin 26.1 7 2026-09-22 +CPD-12817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-12817 InChI InChI=1S/C38H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35H,3-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/t34-,35+/m1/s1 C38H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-12817 InChIKey KLFKZIQAIPDJCW-GPOMZPHUSA-M Marvin 26.1 7 2026-09-22 +CPD-12818 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCCCC C41H82NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-12818 InChI InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 C41H82NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-12818 InChIKey LVNGJLRDBYCPGB-LDLOPFEMSA-N Marvin 26.1 7 2026-09-22 +CPD-12819 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C37H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-12819 InChI InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 C37H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-12819 InChIKey SLKDGVPOSSLUAI-PGUFJCEWSA-N Marvin 26.1 7 2026-09-22 +CPD-1282 SMILE C[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])CCCCCCSSCCS([O-])(=O)=O)C([O-])=O C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +CPD-1282 InChI InChI=1S/C13H26NO10PS3/c1-10(24-25(18,19)20)12(13(16)17)14-11(15)6-4-2-3-5-7-26-27-8-9-28(21,22)23/h10,12H,2-9H2,1H3,(H,14,15)(H,16,17)(H2,18,19,20)(H,21,22,23)/p-5/t10-,12+/m1/s1 C13H21NO10PS3 -5 Marvin 26.1 7 2026-09-22 +CPD-1282 InChIKey OBGQLHXSMIBYLN-PWSUYJOCSA-I Marvin 26.1 7 2026-09-22 +CPD-12820 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C42H81O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12820 InChI InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/p-3/t39-,40+/m0/s1 C42H81O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12820 InChIKey UZNYMWWMHBZMLI-IOLBBIBUSA-K Marvin 26.1 7 2026-09-22 +CPD-12821 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C38H73O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12821 InChI InChI=1S/C38H76O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/t35-,36+/m0/s1 C38H73O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12821 InChIKey ONJBJMDJKLHMEK-MPQUPPDSSA-K Marvin 26.1 7 2026-09-22 +CPD-12822 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCC C42H82O10P -1 Marvin 26.1 7 2026-09-22 +CPD-12822 InChI InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/p-1/t39-,40+/m0/s1 C42H82O10P -1 Marvin 26.1 7 2026-09-22 +CPD-12822 InChIKey FVJZSBGHRPJMMA-IOLBBIBUSA-M Marvin 26.1 7 2026-09-22 +CPD-12824 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C73H140O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12824 InChI InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/t68-,69-/m1/s1 C73H140O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12824 InChIKey GRTNLBQYBYZCCM-ULKDXPJMSA-L Marvin 26.1 7 2026-09-22 +CPD-12825 SMILE OC[C@@H](O)[C@H](O)CO C4H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-12825 InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 C4H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-12825 InChIKey UNXHWFMMPAWVPI-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +CPD-12826 SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc12 C19H18N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12826 InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/p-1/t12-/m0/s1 C19H18N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-12826 InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +CPD-12829 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-12829 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-12829 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +CPD-1283 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H173N2O21P -4 Marvin 26.1 7 2026-09-22 +CPD-1283 InChI InChI=1S/C93H177N2O21P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-83(102)111-78(64-56-48-40-31-26-28-35-43-51-59-73(5)6)69-82(101)95-86-90(114-84(103)67-76(98)63-55-47-39-33-36-44-52-60-74(7)8)88(105)79(70-96)112-92(86)110-71-80-89(106)91(115-85(104)68-77(99)62-54-46-38-29-23-20-18-16-14-12-10-2)87(93(113-80)116-117(107,108)109)94-81(100)66-75(97)61-53-45-37-30-25-27-34-42-50-58-72(3)4/h72-80,86-93,96-99,105-106H,9-71H2,1-8H3,(H,94,100)(H,95,101)(H2,107,108,109)/p-4/t75-,76-,77-,78-,79-,80-,86-,87-,88-,89-,90-,91-,92-,93-/m1/s1 C93H173N2O21P -4 Marvin 26.1 7 2026-09-22 +CPD-1283 InChIKey MXVLGIFGGBMKJR-BNZJNQGHSA-J Marvin 26.1 7 2026-09-22 +CPD-12830 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c2ccccc2c1O C30H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12830 InChI InChI=1S/C30H46O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24,31-32H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12830 InChIKey AEFNZGGBWOQYID-KQPZCCJBSA-N Marvin 26.1 7 2026-09-22 +CPD-12831 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C31H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12831 InChI InChI=1S/C31H48O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24,32-33H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 C31H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12831 InChIKey BUFJIHPUGZHTHL-NKFFZRIASA-N Marvin 26.1 7 2026-09-22 +CPD-12835 SMILE Nc1ccccc1C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-12835 InChI InChI=1S/C13H17NO7/c14-7-4-2-1-3-6(7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 C13H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-12835 InChIKey GTQKOJVFDJDUGN-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +CPD-12836 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-22 +CPD-12836 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-22 +CPD-12836 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12837 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1 C16H21NO 0 Marvin 26.1 7 2026-09-22 +CPD-12837 InChI InChI=1S/C16H21NO/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17-13/h7-8,10-12H,2-6,9H2,1H3,(H,17,18) C16H21NO 0 Marvin 26.1 7 2026-09-22 +CPD-12837 InChIKey UYRHHBXYXSYGHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12838 SMILE CCCCCCCC1=C(O)C(=O)c2ccccc2[NH2+]1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +CPD-12838 InChI InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)/p+1 C16H22NO2 1 Marvin 26.1 7 2026-09-22 +CPD-12838 InChIKey CEIUIHOQDSVZJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-12839 SMILE CCCCCCCC1=C(O)C(O)c2ccccc2N1 C16H23NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12839 InChI InChI=1S/C16H23NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,15,17-19H,2-6,11H2,1H3 C16H23NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12839 InChIKey SLKICHKRVPGLCY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12840 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12840 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12840 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12841 SMILE OC1Nc2ccccc2C(O)=C1 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12841 InChI InChI=1S/C9H9NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5,9-12H C9H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-12841 InChIKey RJINPVKBEQSXIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12842 SMILE Oc1cc([O-])c2ccccc2n1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12842 InChI InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-12842 InChIKey HDHQZCHIXUUSMK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12843 SMILE [O-]C(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O C17H18FN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-12843 InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) C17H18FN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-12843 InChIKey MYSWGUAQZAJSOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12845 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 C40H48NO12 1 Marvin 26.1 7 2026-09-22 +CPD-12845 InChI InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33+,35+,38-,39+,40-/m1/s1 C40H48NO12 1 Marvin 26.1 7 2026-09-22 +CPD-12845 InChIKey YNAFMBLTFSPCAE-RVJKEIMSSA-O Marvin 26.1 7 2026-09-22 +CPD-12846 SMILE CC\C=C/CCOC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-12846 InChI InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-12846 InChIKey NPFVOOAXDOBMCE-PLNGDYQASA-N Marvin 26.1 7 2026-09-22 +CPD-12847 SMILE CN1C2=CC=CC(=O)C2=Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12847 InChI InChI=1S/C13H10N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8H,1H3 C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12847 InChIKey YNCMLFHHXWETLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12848 SMILE CN1c2ccccc2Nc2c(O)cccc12 C13H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12848 InChI InChI=1S/C13H12N2O/c1-15-10-6-3-2-5-9(10)14-13-11(15)7-4-8-12(13)16/h2-8,14,16H,1H3 C13H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-12848 InChIKey ZWVBCRHOFNVAHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12849 SMILE O\C(=C\C(=C/C([O-])=O)\C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +CPD-12849 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+,4-1+ C7H3O7 -3 Marvin 26.1 7 2026-09-22 +CPD-12849 InChIKey QWLUKZXOQAQUFQ-DXLKSGPOSA-K Marvin 26.1 7 2026-09-22 +CPD-12850 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12850 InChI InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12850 InChIKey XZEUYTKSAYNYPK-WXPWFURYSA-N Marvin 26.1 7 2026-09-22 +CPD-12852 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12852 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-13-17-29(7)25-12-11-23-21(4)26(30)15-16-27(23,5)24(25)14-18-28(22,29)6/h9,20-23,26,30H,8,10-18H2,1-7H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12852 InChIKey KLZWTHGLLDRKHD-PMIIOQGLSA-N Marvin 26.1 7 2026-09-22 +CPD-12853 SMILE C[C@H](CCC=C(C)C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-12853 InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,13,19-20,22-23,26,29H,7,9-12,14-17H2,1-6H3/t19-,20+,22-,23+,26+,27-,28+/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-12853 InChIKey QJVMEAZHJKXWJD-HESBYNJASA-N Marvin 26.1 7 2026-09-22 +CPD-12855 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12855 InChI InChI=1S/C15H25N3O16P2/c16-5-1-2-18(15(26)17-5)14-12(25)6(19)4(32-14)3-31-35(27,28)34-36(29,30)33-13-10(23)8(21)7(20)9(22)11(13)24/h1-2,4,6-14,19-25H,3H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t4-,6-,7-,8-,9+,10+,11+,12-,13-,14-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12855 InChIKey FWZKVMBRYZSGFS-WRUQXNMMSA-K Marvin 26.1 7 2026-09-22 +CPD-12856 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]2O)[C@@H](O)[C@@H]1O C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12856 InChI InChI=1S/C12H24O17P2/c13-1-2(14)5(17)10(6(18)3(1)15)28-31(25,26)29-12-8(20)4(16)7(19)11(9(12)21)27-30(22,23)24/h1-21H,(H,25,26)(H2,22,23,24)/p-3/t1-,2-,3+,4-,5-,6-,7-,8+,9+,10-,11+,12-/m0/s1 C12H21O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12856 InChIKey ZFRNHZNPYSOZBU-MCUIPIIISA-K Marvin 26.1 7 2026-09-22 +CPD-12857 SMILE O[C@H]1[C@H](O)[C@H](O)[C@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O14P -1 Marvin 26.1 7 2026-09-22 +CPD-12857 InChI InChI=1S/C12H23O14P/c13-1-3(15)7(19)11(8(20)4(1)16)25-27(23,24)26-12-9(21)5(17)2(14)6(18)10(12)22/h1-22H,(H,23,24)/p-1/t1-,2-,3-,4+,5-,6+,7-,8-,9+,10+,11-,12- C12H22O14P -1 Marvin 26.1 7 2026-09-22 +CPD-12857 InChIKey FIIUDBCIQWHEHT-VOEMVRBLSA-M Marvin 26.1 7 2026-09-22 +CPD-12860 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12860 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,10,19-20,22-26,29H,7,9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12860 InChIKey MUPKQZRBZSOULX-SPONXPENSA-N Marvin 26.1 7 2026-09-22 +CPD-12865 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C31H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-12865 InChI InChI=1S/C31H52O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h20,22-26,32-33H,3,8-19H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-12865 InChIKey FQXKPPBUTHZNET-NIGXAPAPSA-N Marvin 26.1 7 2026-09-22 +CPD-12866 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C31H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12866 InChI InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3/t22-,23-,24+,25+,26+,27+,28-,29+,30-,31+/m1/s1 C31H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12866 InChIKey FAQRUJCAUFLERP-NIGXAPAPSA-N Marvin 26.1 7 2026-09-22 +CPD-12867 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12867 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/p-1/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12867 InChIKey RLRGKMMFFVWPHT-NUYPAGBLSA-M Marvin 26.1 7 2026-09-22 +CPD-12868 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C30H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12868 InChI InChI=1S/C30H48O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-24,26H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 C30H48O 0 Marvin 26.1 7 2026-09-22 +CPD-12868 InChIKey NFRXSIOHGADFRG-MEMZBLDGSA-N Marvin 26.1 7 2026-09-22 +CPD-12869 SMILE C[n+]1c2ccccc2nc2c(cccc12)C([O-])=O C14H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12869 InChI InChI=1S/C14H10N2O2/c1-16-11-7-3-2-6-10(11)15-13-9(14(17)18)5-4-8-12(13)16/h2-8H,1H3 C14H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-12869 InChIKey WBQUROCKWAJPFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12871 SMILE COc1cc(O)cc(\C=C\c2ccc(O)cc2)c1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-12871 InChI InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+ C15H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-12871 InChIKey KUWZXOMQXYWKBS-NSCUHMNNSA-N Marvin 26.1 7 2026-09-22 +CPD-12872 SMILE [O-]C(=O)c1cccc2nc3c(cccc3nc12)C([O-])=O C14H6N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12872 InChI InChI=1S/C14H8N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12872 InChIKey MJALVONLCNWZHK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12873 SMILE c1ccc2nc3ccccc3nc2c1 C12H8N2 0 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD-12877 InChIKey QMVPMAAFGQKVCJ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-12879 SMILE CC(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-12879 InChI InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(16)8-7-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-12879 InChIKey COGPRPSWSKLKTF-GBJTYRQASA-N Marvin 26.1 7 2026-09-22 +CPD-12880 SMILE CC(C)[C@H]1CC[C@H](C)C2=CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-12880 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h7,9-10,12-13,15H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-12880 InChIKey JUQGWBAOQUBVFP-GZBFAFLISA-N Marvin 26.1 7 2026-09-22 +CPD-12881 SMILE CC(C)[C@H]1CCC(=C)[C@H]2CCC(C)=C[C@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-12881 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13-15H,4-8H2,1-3H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 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InChI=1S/C31H52N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,16-17,19-20,24-26,30,41-42H,6,8-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12896 InChIKey VDDADDVBKMQECN-OUDFDEKCSA-I Marvin 26.1 7 2026-09-22 +CPD-12897 SMILE CC(C)=CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12897 InChI InChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12897 InChIKey LPMIXVANMSEERY-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-12898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(C)=O C18H30O 0 Marvin 26.1 7 2026-09-22 +CPD-12898 InChI InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+ C18H30O 0 Marvin 26.1 7 2026-09-22 +CPD-12898 InChIKey LTUMRKDLVGQMJU-IUBLYSDUSA-N Marvin 26.1 7 2026-09-22 +CPD-12901 SMILE CC(C)=CCC\C(C)=C\CCC(C)=O C13H22O 0 Marvin 26.1 7 2026-09-22 +CPD-12901 InChI InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+ C13H22O 0 Marvin 26.1 7 2026-09-22 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CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-22 +CPD-12903 InChI InChI=1S/C102H190N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h77-84,91-100,105-109,116-117H,7-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-7/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H183N2O32P2 -7 Marvin 26.1 7 2026-09-22 +CPD-12903 InChIKey AZXYYZACAOTCLK-KZEXERDDSA-G Marvin 26.1 7 2026-09-22 +CPD-12904 SMILE CC(C)=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12904 InChI InChI=1S/C28H44N7O17P3S/c1-16(2)6-5-7-19(37)56-11-10-30-18(36)8-9-31-26(40)23(39)28(3,4)13-49-55(46,47)52-54(44,45)48-12-17-22(51-53(41,42)43)21(38)27(50-17)35-15-34-20-24(29)32-14-33-25(20)35/h5-7,14-15,17,21-23,27,38-39H,8-13H2,1-4H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/b7-5+/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12904 InChIKey IFMYVRQEHQTINS-MEOYLLPMSA-I Marvin 26.1 7 2026-09-22 +CPD-12905 SMILE CC(C)=CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12905 InChI InChI=1S/C28H46N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,16-17,21-23,27,36,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12905 InChIKey OLZYNLSKRKFUJC-FPVIQYCMSA-I Marvin 26.1 7 2026-09-22 +CPD-12906 SMILE CC(C)=CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12906 InChI InChI=1S/C28H44N7O18P3S/c1-15(2)9-16(36)10-19(38)57-8-7-30-18(37)5-6-31-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)35-14-34-20-24(29)32-13-33-25(20)35/h9,13-14,17,21-23,27,39-40H,5-8,10-12H2,1-4H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-12906 InChIKey ZFKZVSUJTDSJEY-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +CPD-12907 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12907 InChI InChI=1S/C29H48O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,18,20,22-27,30-31H,3,7-8,10-17H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12907 InChIKey QFGCPIMZVWPNNF-KMPIVKRFSA-N Marvin 26.1 7 2026-09-22 +CPD-12908 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12908 InChI InChI=1S/C29H46O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-21-9-10-25-22(17-30)27(31)14-16-29(25,6)26(21)13-15-28(23,24)5/h9,17-18,20,22-27,31H,3,7-8,10-16H2,1-2,4-6H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12908 InChIKey RFKHEEQSEZBUAP-KMPIVKRFSA-N Marvin 26.1 7 2026-09-22 +CPD-12909 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12909 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h9,17,19,21-26,30H,3,7-8,10-16H2,1-2,4-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24+,25+,26+,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12909 InChIKey URESBFJPXATWDO-QFCGGAEGSA-M Marvin 26.1 7 2026-09-22 +CPD-12910 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-12910 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-21,24-26H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-12910 InChIKey XFPWUGLDJACLNZ-GZTYTQPTSA-N Marvin 26.1 7 2026-09-22 +CPD-12911 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12911 InChI InChI=1S/C30H50O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,19-20,23-28,31-32H,8-9,11-18H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12911 InChIKey NUAGPLGAOGOSCQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-22 +CPD-12912 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12912 InChI InChI=1S/C30H48O2/c1-7-21(19(2)3)9-8-20(4)24-12-13-25-22-10-11-26-23(18-31)28(32)15-17-30(26,6)27(22)14-16-29(24,25)5/h7,10,18-20,23-28,32H,8-9,11-17H2,1-6H3/b21-7-/t20-,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12912 InChIKey YTPAERFJSRKUSQ-BBJFWFDQSA-N Marvin 26.1 7 2026-09-22 +CPD-12914 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O)C(C)C C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12914 InChI InChI=1S/C30H48O3/c1-7-20(18(2)3)9-8-19(4)22-12-13-23-21-10-11-25-27(28(32)33)26(31)15-17-30(25,6)24(21)14-16-29(22,23)5/h7,10,18-19,22-27,31H,8-9,11-17H2,1-6H3,(H,32,33)/p-1/b20-7-/t19-,22-,23+,24+,25+,26+,27+,29-,30-/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12914 InChIKey PLFNGFVQAIAQFS-HHZIVNGQSA-M Marvin 26.1 7 2026-09-22 +CPD-12915 SMILE C\C=C(\CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12915 InChI InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3/b21-7-/t20-,22+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12915 InChIKey XHRPJMCAEXVFFM-KADTVRCUSA-N Marvin 26.1 7 2026-09-22 +CPD-12916 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12916 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,21-25,31-32H,7,9-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-12916 InChIKey UTTLWQMTEWKFNX-XWLPYIGKSA-N Marvin 26.1 7 2026-09-22 +CPD-12917 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12917 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,19,21-26,29-30H,6,8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-12917 InChIKey FTXKHJXUVPWVQB-LVSAPHKCSA-N Marvin 26.1 7 2026-09-22 +CPD-12918 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12918 InChI InChI=1S/C30H48O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h8,19,21-25,32H,7,9-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29?,30?/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-12918 InChIKey HPCOTHKWIJPKNI-XWLPYIGKSA-N Marvin 26.1 7 2026-09-22 +CPD-12919 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C5(CC35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12919 InChI InChI=1S/C30H48O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h8,20-24,31H,7,9-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29?,30?/m1/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12919 InChIKey GHMALMMXVUBOFV-HILGRQLYSA-M Marvin 26.1 7 2026-09-22 +CPD-12920 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CCC44CC34CC[C@]12C C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12920 InChI InChI=1S/C29H46O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-23,25H,7,9-18H2,1-6H3/t20-,21+,22-,23+,25+,26-,27+,28?,29?/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12920 InChIKey DNRVHCHSZDHKIM-UKSYTCCDSA-N Marvin 26.1 7 2026-09-22 +CPD-12923 SMILE O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12923 InChI InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12923 InChIKey TWNIBLMWSKIRAT-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +CPD-12924 SMILE O[C@H]1C2OC2[C@H](O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12924 InChI InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5?,6?/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-12924 InChIKey ZHMWOVGZCINIHW-SPHYCDKFSA-N Marvin 26.1 7 2026-09-22 +CPD-12925 SMILE OC1=CNC(=O)C(=O)[N-]1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12925 InChI InChI=1S/C4H4N2O3/c7-2-1-5-3(8)4(9)6-2/h1H,(H3,5,6,7,8,9)/p-1 C4H3N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12925 InChIKey CYYHJYKSHDLDAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12927 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-12927 InChI InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,9,17,19,21-26,30H,6,8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-12927 InChIKey KOEJZCDRYVVSCX-LVSAPHKCSA-N Marvin 26.1 7 2026-09-22 +CPD-12928 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H43O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12928 InChI InChI=1S/C28H44O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h7,9,18,20-25,29H,6,8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H43O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12928 InChIKey BWHPOOZLIGPHHL-QPCSTCLVSA-M Marvin 26.1 7 2026-09-22 +CPD-12929 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-12929 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,10,19-20,23-25H,6,8-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-12929 InChIKey LHHHZZHKUVLCJI-IINKENNYSA-N Marvin 26.1 7 2026-09-22 +CPD-12930 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12930 InChI InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/p-1/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+ C35H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12930 InChIKey UGJYMKZYSUMAKJ-ZGMBEONKSA-M Marvin 26.1 7 2026-09-22 +CPD-12932 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C40H54 0 Marvin 26.1 7 2026-09-22 +CPD-12932 InChI InChI=1S/C40H54/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-13,15-23,25-32H,14,24H2,1-10H3/b12-11+,23-13+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H54 0 Marvin 26.1 7 2026-09-22 +CPD-12932 InChIKey OCMSUPSDVXKDFY-FQMRBFJQSA-N Marvin 26.1 7 2026-09-22 +CPD-12934 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-22 +CPD-12934 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29-/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-22 +CPD-12934 InChIKey BSBSCJRAEMDCHC-FTERDKBNSA-N Marvin 26.1 7 2026-09-22 +CPD-12935 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C35H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12935 InChI InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+ C35H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12935 InChIKey FTQSFEZUHZHOAT-BRZOAGJPSA-N Marvin 26.1 7 2026-09-22 +CPD-12936 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C35H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12936 InChI InChI=1S/C35H46O/c1-29(2)16-11-19-32(5)22-14-25-33(6)23-12-20-30(3)17-9-10-18-31(4)21-13-24-34(7)26-15-27-35(8)28-36/h9-10,12-18,20-28H,11,19H2,1-8H3/b10-9+,20-12+,21-13+,25-14+,26-15+,30-17+,31-18+,32-22+,33-23+,34-24+,35-27+ C35H46O 0 Marvin 26.1 7 2026-09-22 +CPD-12936 InChIKey QPKNTQUMMSIKLQ-YMWARTTESA-N Marvin 26.1 7 2026-09-22 +CPD-12937 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C35H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12937 InChI InChI=1S/C35H46O2/c1-28(2)16-11-19-31(5)22-14-24-32(6)23-12-20-29(3)17-9-10-18-30(4)21-13-25-33(7)26-15-27-34(8)35(36)37/h9-10,12-18,20-27H,11,19H2,1-8H3,(H,36,37)/p-1/b10-9+,20-12+,21-13+,24-14+,26-15+,29-17+,30-18+,31-22+,32-23+,33-25+,34-27+ C35H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-12937 InChIKey AWXQRWPOQLJGPZ-MTXADBHRSA-M Marvin 26.1 7 2026-09-22 +CPD-12938 SMILE CC[C@H](C)[C@@H]1N2[C@@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-12938 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23-/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-12938 InChIKey AVMSKCRHMKXYOO-JNVIWZAMSA-N Marvin 26.1 7 2026-09-22 +CPD-12940 SMILE CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O C19H16O6 0 Marvin 26.1 7 2026-09-22 +CPD-12940 InChI 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InChI=1S/C19H15O5/c1-19(24)7-10-6-13(21)17-11(15(10)14(22)8-19)5-9-3-2-4-12(20)16(9)18(17)23/h2-6,20,23-24H,7-8H2,1H3/q-1/t19-/m1/s1 C19H15O5 -1 Marvin 26.1 7 2026-09-22 +CPD-12956 InChIKey FRMYNQJNVDBAAR-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +CPD-12957 SMILE Cc1cc(O)c(C2=C(C([O-])=O)C(=O)c3c(O)cccc3C2=O)c(C=O)c1 C19H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12957 InChI InChI=1S/C19H12O7/c1-8-5-9(7-20)13(12(22)6-8)15-16(19(25)26)18(24)14-10(17(15)23)3-2-4-11(14)21/h2-7,21-22H,1H3,(H,25,26)/p-1 C19H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-12957 InChIKey HOPILBBXJLVQDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12959 SMILE C[C@@H]1O[C@H](O)CC[C@@H]1O C6H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-12959 InChI InChI=1S/C6H12O3/c1-4-5(7)2-3-6(8)9-4/h4-8H,2-3H2,1H3/t4-,5-,6-/m0/s1 C6H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-12959 InChIKey ZCYMCBOUZXAAJG-ZLUOBGJFSA-N Marvin 26.1 7 2026-09-22 +CPD-12960 SMILE 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26.1 7 2026-09-22 +CPD-12964 InChI InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1 C47H70O14 0 Marvin 26.1 7 2026-09-22 +CPD-12964 InChIKey ZFUKERYTFURFGA-PVVXTEPVSA-N Marvin 26.1 7 2026-09-22 +CPD-12966 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C44H82N2O15 2 Marvin 26.1 7 2026-09-22 +CPD-12966 InChI InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34+,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-22 +CPD-12966 InChIKey LRWRQTMTYVZKQW-WWDNQWNISA-P Marvin 26.1 7 2026-09-22 +CPD-12967 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-22 +CPD-12967 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)41(62-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(55)60-32)61-34-21-44(10,63-29(9)49)40(54)28(8)59-34/h22-28,30-34,36-41,43,51-54,56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40+,41-,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-22 +CPD-12967 InChIKey NUUJSKZDERPQHB-WOEOKSAPSA-P Marvin 26.1 7 2026-09-22 +CPD-12968 SMILE OCC(O)P(O)([O-])=O C2H6O5P -1 Marvin 26.1 7 2026-09-22 +CPD-12968 InChI InChI=1S/C2H7O5P/c3-1-2(4)8(5,6)7/h2-4H,1H2,(H2,5,6,7)/p-1 C2H6O5P -1 Marvin 26.1 7 2026-09-22 +CPD-12968 InChIKey JDBGBZHVBYODFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12969 SMILE OC(COP([O-])([O-])=O)P(O)([O-])=O C2H5O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12969 InChI InChI=1S/C2H8O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2-3H,1H2,(H2,4,5,6)(H2,7,8,9)/p-3 C2H5O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-12969 InChIKey UCAULRBMUYBLIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-12970 SMILE [O-]P([O-])(=O)OCC(=O)P([O-])([O-])=O C2H2O8P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12970 InChI InChI=1S/C2H6O8P2/c3-2(11(4,5)6)1-10-12(7,8)9/h1H2,(H2,4,5,6)(H2,7,8,9)/p-4 C2H2O8P2 -4 Marvin 26.1 7 2026-09-22 +CPD-12970 InChIKey NXRMEXANZIDLKA-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-12971 SMILE [NH3+]C(COP([O-])([O-])=O)P(O)([O-])=O C2H7NO7P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12971 InChI InChI=1S/C2H9NO7P2/c3-2(11(4,5)6)1-10-12(7,8)9/h2H,1,3H2,(H2,4,5,6)(H2,7,8,9)/p-2 C2H7NO7P2 -2 Marvin 26.1 7 2026-09-22 +CPD-12971 InChIKey AJBXZWTWPNKINS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12972 SMILE CC(C)C[C@H]([NH3+])C([O-])=NC(=C)P(O)([O-])=O C8H16N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-12972 InChI InChI=1S/C8H17N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H2,12,13,14)/p-1/t7-/m0/s1 C8H16N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-12972 InChIKey SYMOEISBFNBXFQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-12973 SMILE CC(C)C[C@H](N=C([O-])C[NH3+])C([O-])=NC(=C)P(O)([O-])=O C10H18N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-12973 InChI InChI=1S/C10H20N3O5P/c1-6(2)4-8(13-9(14)5-11)10(15)12-7(3)19(16,17)18/h6,8H,3-5,11H2,1-2H3,(H,12,15)(H,13,14)(H2,16,17,18)/p-2/t8-/m0/s1 C10H18N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-12973 InChIKey JNCOZOLNZNSFRQ-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +CPD-12974 SMILE COP([O-])(=O)C(=C)N=C([O-])[C@H](CC(C)C)N=C([O-])C[NH3+] C11H20N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-12974 InChI InChI=1S/C11H22N3O5P/c1-7(2)5-9(14-10(15)6-12)11(16)13-8(3)20(17,18)19-4/h7,9H,3,5-6,12H2,1-2,4H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t9-/m0/s1 C11H20N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-12974 InChIKey AEMANCFFPKYKRB-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +CPD-12975 SMILE CCC(=O)CC(=O)CC C7H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12975 InChI InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3 C7H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12975 InChIKey DGCTVLNZTFDPDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12976 SMILE CCCCC(=O)CC(C)=O C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-12976 InChI InChI=1S/C8H14O2/c1-3-4-5-8(10)6-7(2)9/h3-6H2,1-2H3 C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-12976 InChIKey GJYXGIIWJFZCLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12977 SMILE CC(=O)C1CCCCC1=O C8H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12977 InChI InChI=1S/C8H12O2/c1-6(9)7-4-2-3-5-8(7)10/h7H,2-5H2,1H3 C8H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-12977 InChIKey OEKATORRSPXJHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-12980 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)[C@@H](O[*])O1 C7H9O6R 0 Marvin 26.1 7 2026-09-22 +CPD-12981 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +CPD-12982 SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +CPD-12983 SMILE CC1(OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O1)C([O-])=O C9H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-12983 InChI InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/p-1/t3-,4-,5+,6-,7-,9?/m1/s1 C9H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-12983 InChIKey QVVFNJUJKXWFAU-NIUNHYIHSA-M Marvin 26.1 7 2026-09-22 +CPD-12984 SMILE O[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C12H14O13R2 -2 Marvin 26.1 7 2026-09-22 +CPD-12985 SMILE O[C@H]1C=C(O[C@@H](O[*])[C@@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +CPD-12987 SMILE [NH3+][C@H]1[C@H](O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12987 InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m1/s1 C7H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-12987 InChIKey XBTXTLKLSHACSS-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +CPD-12988 SMILE [O-]C(=O)c1cccc2Nc3c(Nc12)cccc3C([O-])=O C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12988 InChI InChI=1S/C14H10N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-6,15-16H,(H,17,18)(H,19,20)/p-2 C14H8N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12988 InChIKey NIZJSPFBUVJPIU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-12990 SMILE [O-]C(=O)[C@@H]1C=CCC2=NC3=C(CC=C[C@H]3C([O-])=O)N[C@@H]12 C14H12N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12990 InChI InChI=1S/C14H14N2O4/c17-13(18)7-3-1-5-9-11(7)16-10-6-2-4-8(14(19)20)12(10)15-9/h1-4,7-8,11,16H,5-6H2,(H,17,18)(H,19,20)/p-2/t7-,8-,11+/m1/s1 C14H12N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-12990 InChIKey MUDZFKKAMBPIJZ-XLDPMVHQSA-L Marvin 26.1 7 2026-09-22 +CPD-12991 SMILE [NH3+][C@@H](CC(=O)NC([*])C([O-])=O)C([O-])=O C6H8N2O5R -1 Marvin 26.1 7 2026-09-22 +CPD-12992 SMILE [NH3+]C(CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12992 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-12992 InChIKey CKLJMWTZIZZHCS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12993 SMILE COCC([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12993 InChI InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-12993 InChIKey RMIODHQZRUFFFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-12994 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C39H42N11O18 -9 Marvin 26.1 7 2026-09-22 +CPD-12994 InChI InChI=1S/C39H51N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,19-24,43H,5-16H2,(H16,40,41,42,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68)/p-9/t19-,20-,21-,22-,23-,24-/m0/s1 C39H42N11O18 -9 Marvin 26.1 7 2026-09-22 +CPD-12994 InChIKey SSDANMVTDHRHQX-BTNSXGMBSA-E Marvin 26.1 7 2026-09-22 +CPD-12995 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C34H37N10O15 -7 Marvin 26.1 7 2026-09-22 +CPD-12995 InChI InChI=1S/C34H44N10O15/c35-34-43-27-26(29(51)44-34)38-17(14-37-27)13-36-16-3-1-15(2-4-16)28(50)42-21(33(58)59)7-11-24(47)40-19(31(54)55)5-9-22(45)39-18(30(52)53)6-10-23(46)41-20(32(56)57)8-12-25(48)49/h1-4,17-21,38H,5-14H2,(H14,35,36,37,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59)/p-7/t17-,18-,19-,20-,21-/m0/s1 C34H37N10O15 -7 Marvin 26.1 7 2026-09-22 +CPD-12995 InChIKey RLRAWWQYOGMGMX-SXYSDOLCSA-G Marvin 26.1 7 2026-09-22 +CPD-12996 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-12996 InChI InChI=1S/C30H37N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,16-19H,5-13H2,(H11,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-12996 InChIKey FVGIEKMTFWMVPV-XWSJACJDSA-I Marvin 26.1 7 2026-09-22 +CPD-12997 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C35H37N10O15 -7 Marvin 26.1 7 2026-09-22 +CPD-12997 InChI InChI=1S/C35H44N10O15/c36-35-42-28-27(30(52)43-35)45-15-44(14-18(45)13-37-28)17-3-1-16(2-4-17)29(51)41-22(34(59)60)7-11-25(48)39-20(32(55)56)5-9-23(46)38-19(31(53)54)6-10-24(47)40-21(33(57)58)8-12-26(49)50/h1-4,18-22H,5-15H2,(H13,36,37,38,39,40,41,42,43,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60)/p-7/t18-,19+,20+,21+,22+/m1/s1 C35H37N10O15 -7 Marvin 26.1 7 2026-09-22 +CPD-12997 InChIKey LGPAQIAMUVEZPR-FXTUREPZSA-G Marvin 26.1 7 2026-09-22 +CPD-12998 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1C[NH2+]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C40H42N11O18 -9 Marvin 26.1 7 2026-09-22 +CPD-12998 InChI InChI=1S/C40H51N11O18/c41-40-48-32-31(34(59)49-40)51-17-50(16-20(51)15-42-32)19-3-1-18(2-4-19)33(58)47-25(39(68)69)8-13-29(55)45-23(37(64)65)6-11-27(53)43-21(35(60)61)5-10-26(52)44-22(36(62)63)7-12-28(54)46-24(38(66)67)9-14-30(56)57/h1-4,20-25H,5-17H2,(H15,41,42,43,44,45,46,47,48,49,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t20-,21+,22+,23+,24+,25+/m1/s1 C40H42N11O18 -9 Marvin 26.1 7 2026-09-22 +CPD-12998 InChIKey JVMSKVGCKXWLDT-RFXJPFPRSA-E Marvin 26.1 7 2026-09-22 +CPD-13 SMILE O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-13 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12+/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-13 InChIKey QSUILVWOWLUOEU-GOVZDWNOSA-M Marvin 26.1 7 2026-09-22 +CPD-13001 SMILE CCC1=C[C@H]2C[NH+](C1)CCC1=C(Nc3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O8 2 Marvin 26.1 7 2026-09-22 +CPD-13001 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/p+2/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H58N4O8 2 Marvin 26.1 7 2026-09-22 +CPD-13001 InChIKey FFRFGVHNKJYNOV-DOVUUNBWSA-P Marvin 26.1 7 2026-09-22 +CPD-13003 SMILE CCCCCCC\C=C\C=O C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-13003 InChI InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+ C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-13003 InChIKey MMFCJPPRCYDLLZ-CMDGGOBGSA-N Marvin 26.1 7 2026-09-22 +CPD-13004 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@@H](CC(C)C)C([O-])=O C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +CPD-13004 InChI InChI=1S/C62H89N17O14/c1-7-35(6)51(78-56(87)44(25-37-17-19-40(80)20-18-37)74-58(89)50(34(4)5)77-53(84)42(15-11-21-68-62(64)65)71-52(83)41(63)28-49(81)82)59(90)75-46(27-39-30-67-32-70-39)60(91)79-22-12-16-48(79)57(88)73-43(24-36-13-9-8-10-14-36)54(85)72-45(26-38-29-66-31-69-38)55(86)76-47(61(92)93)23-33(2)3/h8-10,13-14,17-20,29-35,41-48,50-51,80H,7,11-12,15-16,21-28,63H2,1-6H3,(H,66,69)(H,67,70)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,90)(H,76,86)(H,77,84)(H,78,87)(H,81,82)(H,92,93)(H4,64,65,68)/p-7/t35-,41-,42-,43-,44-,45-,46-,47-,48-,50-,51-/m0/s1 C62H82N17O14 -7 Marvin 26.1 7 2026-09-22 +CPD-13004 InChIKey ORWYRWWVDCYOMK-HBZPZAIKSA-G Marvin 26.1 7 2026-09-22 +CPD-13005 SMILE OC[C@H]1O[C@@H]([*])[C@H](OS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](OS([O-])(=O)=O)[C@H]1O C24H36O31R2S4 -4 Marvin 26.1 7 2026-09-22 +CPD-13006 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1ccccc1 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13006 InChI InChI=1S/C8H9NO4S2/c10-15(11,12)13-9-8(14)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,14)(H,10,11,12)/p-2 C8H7NO4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13006 InChIKey HDEIGSIJUBUHSO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-13008 SMILE [NH3+][C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)cc1)C([O-])=O C15H13I2NO4 0 Marvin 26.1 7 2026-09-22 +CPD-13008 InChI InChI=1S/C15H13I2NO4/c16-11-6-10(7-12(17)14(11)19)22-9-3-1-8(2-4-9)5-13(18)15(20)21/h1-4,6-7,13,19H,5,18H2,(H,20,21)/t13-/m0/s1 C15H13I2NO4 0 Marvin 26.1 7 2026-09-22 +CPD-13008 InChIKey LROTZSUGDZPWDN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-13009 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)cc2)c(I)c1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-22 +CPD-13009 InChI InChI=1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-22 +CPD-13009 InChIKey SXQVOFSDWXYIRP-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-1301 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-1301 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5/t15-,16-,17-,18-/m0/s1 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-1301 InChIKey LMIDSNLFLDLMPK-XSLAGTTESA-I Marvin 26.1 7 2026-09-22 +CPD-13010 SMILE [NH3+][C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)cc1)C([O-])=O C15H14INO4 0 Marvin 26.1 7 2026-09-22 +CPD-13010 InChI InChI=1S/C15H14INO4/c16-12-8-11(5-6-14(12)18)21-10-3-1-9(2-4-10)7-13(17)15(19)20/h1-6,8,13,18H,7,17H2,(H,19,20)/t13-/m0/s1 C15H14INO4 0 Marvin 26.1 7 2026-09-22 +CPD-13010 InChIKey RUIUIJSMLKJUDC-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-13013 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H](COP([O-])([O-])=O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C15H24O17P -3 Marvin 26.1 7 2026-09-22 +CPD-13013 InChI InChI=1S/C15H27O17P/c16-1-4-7(18)9(20)11(22)14(29-4)32-12-10(21)8(19)5(2-17)30-15(12)31-6(13(23)24)3-28-33(25,26)27/h4-12,14-22H,1-3H2,(H,23,24)(H2,25,26,27)/p-3/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H24O17P -3 Marvin 26.1 7 2026-09-22 +CPD-13013 InChIKey JGKAZLJSKYSZED-MQZSKFSESA-K Marvin 26.1 7 2026-09-22 +CPD-13014 SMILE CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC C15H26O6 0 Marvin 26.1 7 2026-09-22 +CPD-13014 InChI InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3 C15H26O6 0 Marvin 26.1 7 2026-09-22 +CPD-13014 InChIKey UYXTWWCETRIEDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13015 SMILE OC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C15H25O14 -1 Marvin 26.1 7 2026-09-22 +CPD-13015 InChI InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/p-1/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1 C15H25O14 -1 Marvin 26.1 7 2026-09-22 +CPD-13015 InChIKey YYJFQOMCNVLANJ-MQZSKFSESA-M Marvin 26.1 7 2026-09-22 +CPD-13016 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)cc1 C14H15INO2 1 Marvin 26.1 7 2026-09-22 +CPD-13016 InChI InChI=1S/C14H14INO2/c15-13-9-12(5-6-14(13)17)18-11-3-1-10(2-4-11)7-8-16/h1-6,9,17H,7-8,16H2/p+1 C14H15INO2 1 Marvin 26.1 7 2026-09-22 +CPD-13016 InChIKey HCYGDNGLWSZCCA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13017 SMILE [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13017 InChI InChI=1S/C14H13I2NO2/c15-11-8-10(2-3-13(11)18)19-14-4-1-9(5-6-17)7-12(14)16/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13017 InChIKey RKRRCKUQQDVLGU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13018 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=NCCCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD-13018 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)36-10-5-4-6-17(35)31(51)52)37-29(50)15(2)61-27-23(38-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,44)(H,37,50)(H,38,43)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17+,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD-13018 InChIKey SZWLBLZDTAZJIG-PIRUYWTCSA-F Marvin 26.1 7 2026-09-22 +CPD-13019 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13019 InChI InChI=1S/C14H13I2NO2/c15-12-7-9(5-6-17)8-13(16)14(12)19-11-3-1-10(18)2-4-11/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13019 InChIKey VRTFFYRVOATSBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-1302 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-1302 InChI InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19H,6-13H2,1H3,(H12,31,32,33,34,35,36,37,38,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17-,18-,19-/m0/s1 C30H34N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-1302 InChIKey IKLIJJWHBYFYGI-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +CPD-13020 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13020 InChI InChI=1S/C14H13I2NO2/c15-12-7-11(8-13(16)14(12)18)19-10-3-1-9(2-4-10)5-6-17/h1-4,7-8,18H,5-6,17H2/p+1 C14H14I2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13020 InChIKey JNKNXEJLUBMMOQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13021 SMILE [NH3+]CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13021 InChI InChI=1S/C14H12I3NO2/c15-10-7-9(1-2-13(10)19)20-14-11(16)5-8(3-4-18)6-12(14)17/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13021 InChIKey KIXGKGGCXPSNDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13022 SMILE [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13022 InChI InChI=1S/C14H12I3NO2/c15-10-5-8(3-4-18)1-2-13(10)20-9-6-11(16)14(19)12(17)7-9/h1-2,5-7,19H,3-4,18H2/p+1 C14H13I3NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13022 InChIKey UUAAZUKOEVNCRA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13023 SMILE [NH3+]CCc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13023 InChI InChI=1S/C14H11I4NO2/c15-9-5-8(6-10(16)13(9)20)21-14-11(17)3-7(1-2-19)4-12(14)18/h3-6,20H,1-2,19H2/p+1 C14H12I4NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13023 InChIKey NMRKJTPVKAFIII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13024 SMILE OC[C@H]1OC2OP([O-])(=O)O[C@H]1[C@H]2O C5H8O7P -1 Marvin 26.1 7 2026-09-22 +CPD-13024 InChI InChI=1S/C5H9O7P/c6-1-2-4-3(7)5(10-2)12-13(8,9)11-4/h2-7H,1H2,(H,8,9)/p-1/t2-,3-,4-,5?/m1/s1 C5H8O7P -1 Marvin 26.1 7 2026-09-22 +CPD-13024 InChIKey ONTWKCPWRKFYOT-SOOFDHNKSA-M Marvin 26.1 7 2026-09-22 +CPD-13025 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-13025 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-13025 InChIKey BFYVNQYQCUGISK-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +CPD-13026 SMILE ON[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13026 InChI InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13026 InChIKey PNBGTYVVHKDDFM-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-13027 SMILE ON(O)[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13027 InChI InChI=1S/C11H12N2O4/c14-11(15)10(13(16)17)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12,16-17H,5H2,(H,14,15)/p-1/t10-/m0/s1 C11H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13027 InChIKey FKJQZUQEYSGYFZ-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-13028 SMILE O\N=C/Cc1c[nH]c2ccccc12 C10H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-13028 InChI InChI=1S/C10H10N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2/b12-6- C10H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-13028 InChIKey ZLIGRGHTISHYNH-SDQBBNPISA-N Marvin 26.1 7 2026-09-22 +CPD-13029 SMILE ON[C@@H](Cc1ccccc1)C([O-])=O C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-13029 InChI InChI=1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-13029 InChIKey VTPJSQTVPKSYCB-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-13030 SMILE ON(O)[C@@H](Cc1ccccc1)C([O-])=O C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-13030 InChI InChI=1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/p-1/t8-/m0/s1 C9H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-13030 InChIKey IDBRDXGJPFCEFF-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-13031 SMILE O\N=C\Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-13031 InChI InChI=1S/C8H9NO/c10-9-7-6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b9-7+ C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-13031 InChIKey CXISHLWVCSLKOJ-VQHVLOKHSA-N Marvin 26.1 7 2026-09-22 +CPD-13032 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-13032 InChI 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InChI=1S/C30H50O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-24,31H,10-19H2,1-8H3/t21-,22+,23-,24+,27-,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-13048 InChIKey HFSACQSILLSUII-ISSAZSKYSA-N Marvin 26.1 7 2026-09-22 +CPD-13049 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-13049 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-13049 InChIKey ZDFUASMRJUVZJP-GIIHIBIBSA-N Marvin 26.1 7 2026-09-22 +CPD-13050 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC4 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-13050 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)21-9-10-22-26(3,4)24(31)12-13-28(22,6)20(21)11-14-30(29,8)23(27)19-25/h22-24,31H,9-19H2,1-8H3/t22-,23+,24-,27+,28+,29+,30-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-13050 InChIKey MCSMMGJCXCBSKD-XCHVDQMNSA-N Marvin 26.1 7 2026-09-22 +CPD-13052 SMILE Nc1[nH+]cnc2n(cc(C(O)=N)c12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C12H16N5O5 1 Marvin 26.1 7 2026-09-22 +CPD-13052 InChI InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/p+1/t5-,7-,8-,12-/m1/s1 C12H16N5O5 1 Marvin 26.1 7 2026-09-22 +CPD-13052 InChIKey OBZJZDHRXBKKTJ-JTFADIMSSA-O Marvin 26.1 7 2026-09-22 +CPD-13053 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C[NH2+]C2C=C[C@H](O)[C@@H]2O)c2c1[N-]C(=[NH2+])N=C2O C17H24N5O7 1 Marvin 26.1 7 2026-09-22 +CPD-13053 InChI InChI=1S/C17H22N5O7/c18-17-20-14-10(15(28)21-17)6(3-19-7-1-2-8(24)11(7)25)4-22(14)16-13(27)12(26)9(5-23)29-16/h1-2,4,7-9,11-13,16,19,23-27H,3,5H2,(H2-,18,20,21,28)/q-1/p+2/t7?,8-,9+,11+,12+,13+,16+/m0/s1 C17H25N5O7 2 Marvin 26.1 7 2026-09-22 +CPD-13053 InChIKey YKHJFBBAJQMZNE-NLMVHHJCSA-P Marvin 26.1 7 2026-09-22 +CPD-13054 SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C11H15N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-13054 InChI InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/p+1/t6-,7-,8-,11-/m1/s1 C11H15N4O4 1 Marvin 26.1 7 2026-09-22 +CPD-13054 InChIKey HDZZVAMISRMYHH-KCGFPETGSA-O Marvin 26.1 7 2026-09-22 +CPD-13055 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cc(C([O-])=O)c2c1[N-]C(=[NH2+])N=C2O C12H13N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-13055 InChI InChI=1S/C12H14N4O7/c13-12-14-8-5(9(20)15-12)3(11(21)22)1-16(8)10-7(19)6(18)4(2-17)23-10/h1,4,6-7,10,17-19H,2H2,(H4,13,14,15,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 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InChI=1S/C16H18N5O11P/c17-2-6-3-21(15-12(25)11(24)8(32-15)4-31-33(28,29)30)14-10(6)13(18-5-19-14)20-7(16(26)27)1-9(22)23/h3,5,7-8,11-12,15,24-25H,1,4H2,(H,22,23)(H,26,27)(H,18,19,20)(H2,28,29,30)/p-4/t7?,8-,11-,12-,15+/m1/s1 C16H14N5O11P -4 Marvin 26.1 7 2026-09-22 +CPD-13099 InChIKey MQSLUNXYBIVDLF-NRRWQYMBSA-J Marvin 26.1 7 2026-09-22 +CPD-13100 SMILE Nc1ncnc2n(cc(C#N)c12)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C12H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-13100 InChI InChI=1S/C12H14N5O7P/c13-1-5-2-17(11-7(5)10(14)15-4-16-11)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h2,4,6,8-9,12,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t6-,8-,9-,12+/m1/s1 C12H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-13100 InChIKey GLYAMNXJUPATCT-PPSWKLDYSA-L Marvin 26.1 7 2026-09-22 +CPD-13101 SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C22H40O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13101 InChI InChI=1S/C22H42O4/c23-21(24)19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(25)26/h1-20H2,(H,23,24)(H,25,26)/p-2 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+CPD-13149 SMILE CC(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H40 0 Marvin 26.1 7 2026-09-22 +CPD-13149 InChI InChI=1S/C30H40/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-24H,1-8H3/b10-9+,19-11+,20-12+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H40 0 Marvin 26.1 7 2026-09-22 +CPD-13149 InChIKey HGWBSMBLLOMJGT-DADBORHESA-N Marvin 26.1 7 2026-09-22 +CPD-13150 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C=O C30H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-13150 InChI InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+ C30H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-13150 InChIKey OBHXTIIHLYSQRY-RAGRHNDSSA-N Marvin 26.1 7 2026-09-22 +CPD-13151 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C([O-])=O C30H34O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13151 InChI InChI=1S/C30H36O4/c1-23(15-9-17-25(3)19-11-21-27(5)29(31)32)13-7-8-14-24(2)16-10-18-26(4)20-12-22-28(6)30(33)34/h7-22H,1-6H3,(H,31,32)(H,33,34)/p-2/b8-7+,15-9+,16-10+,19-11+,20-12+,23-13+,24-14+,25-17+,26-18+,27-21+,28-22+ C30H34O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13151 InChIKey YMOJEHLMENKTSQ-GVCQAPIFSA-L Marvin 26.1 7 2026-09-22 +CPD-13152 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[*])=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[*] C30H34O4R2 0 Marvin 26.1 7 2026-09-22 +CPD-13153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC1OC1(C)C C40H64O 0 Marvin 26.1 7 2026-09-22 +CPD-13153 InChI InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+ C40H64O 0 Marvin 26.1 7 2026-09-22 +CPD-13153 InChIKey BCPVRLMAESAYCE-PTJVDYMASA-N Marvin 26.1 7 2026-09-22 +CPD-13154 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@](O)([C@@H]2OCO[C@@H]42)C(C)=O)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-22 +CPD-13154 InChI InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/p-1/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1 C61H87Cl2O32 -1 Marvin 26.1 7 2026-09-22 +CPD-13154 InChIKey XIRGHRXBGGPPKY-FCNCREMHSA-M Marvin 26.1 7 2026-09-22 +CPD-13158 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C52H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-13158 InChI InChI=1S/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/p-6/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1 C52H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-13158 InChIKey KNIWPHSUTGNZST-SSWRVQTPSA-H Marvin 26.1 7 2026-09-22 +CPD-13160 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-13160 InChI InChI=1S/C16H26N6O15P2/c17-6-10(26)8(24)4(1-23)35-15(6)36-39(31,32)37-38(29,30)33-2-5-9(25)11(27)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)28/h3-6,8-11,14-15,23-27H,1-2,17H2,(H,29,30)(H,31,32)(H3,18,20,21,28)/p-1/t4-,5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C16H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-13160 InChIKey CZHRVVGEBCIWJP-MZLYXUEVSA-M Marvin 26.1 7 2026-09-22 +CPD-13161 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13161 InChI InChI=1S/C18H27N6O16P2/c1-5(26)21-8-12(29)10(27)6(2-25)38-17(8)39-42(34,35)40-41(32,33)36-3-7-11(28)13(30)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)31/h4,6-8,10-13,16-17,25,27-30H,2-3H2,1H3,(H5-,19,21,22,23,26,31,32,33,34,35)/q-1/p-3/t6-,7-,8-,10-,11-,12-,13-,16-,17-/m1/s1 C18H24N6O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13161 InChIKey XUDQGGWXBOPDHC-APAGVSPHSA-K Marvin 26.1 7 2026-09-22 +CPD-13162 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)C1=O C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13162 InChI InChI=1S/C18H25N6O15P2/c1-5-10(26)12(28)8(21-6(2)25)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)24-4-20-9-14(24)22-18(19)23-15(9)30/h4-5,7-8,11-13,16-17,27-29H,3H2,1-2H3,(H5-,19,21,22,23,25,30,31,32,33,34)/q-1/p-3/t5-,7-,8-,11-,12-,13-,16-,17-/m1/s1 C18H22N6O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13162 InChIKey VIKSCUHUJBKCHI-GFHMCZKSSA-K Marvin 26.1 7 2026-09-22 +CPD-13163 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13163 InChI InChI=1S/C18H28N7O14P2/c1-5-8(19)12(28)9(22-6(2)26)17(36-5)38-41(33,34)39-40(31,32)35-3-7-11(27)13(29)16(37-7)25-4-21-10-14(25)23-18(20)24-15(10)30/h4-5,7-9,11-13,16-17,27-29H,3,19H2,1-2H3,(H5-,20,22,23,24,26,30,31,32,33,34)/q-1/p-2/t5-,7-,8-,9-,11-,12+,13-,16-,17-/m1/s1 C18H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13163 InChIKey UCCJUXDYICQUHD-BJXVPYKKSA-L Marvin 26.1 7 2026-09-22 +CPD-13164 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13164 InChI InChI=1S/C20H30N7O15P2/c1-6-10(23-7(2)28)14(31)11(24-8(3)29)19(39-6)41-44(36,37)42-43(34,35)38-4-9-13(30)15(32)18(40-9)27-5-22-12-16(27)25-20(21)26-17(12)33/h5-6,9-11,13-15,18-19,30-32H,4H2,1-3H3,(H6-,21,23,24,25,26,28,29,33,34,35,36,37)/q-1/p-3/t6-,9-,10-,11-,13-,14+,15-,18-,19-/m1/s1 C20H27N7O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13164 InChIKey RXLKXKIAKHYQBJ-ZSSIDFSASA-K Marvin 26.1 7 2026-09-22 +CPD-13165 SMILE C[C@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13165 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7-,8+,9+,10+/m1/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13165 InChIKey NRXWTRNYICXMBF-UBUKNDCTSA-M Marvin 26.1 7 2026-09-22 +CPD-13166 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-13166 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-13166 InChIKey ZJOSXOOPEBJBMC-DAJNMGJPSA-K Marvin 26.1 7 2026-09-22 +CPD-13167 SMILE C[C@@H](O)[C@@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-13167 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11+,12-,14-,15-,16-,17-,18+,19-,22-/m1/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-13167 InChIKey XTZJKGIMUFZFBV-QBAABWDMSA-I Marvin 26.1 7 2026-09-22 +CPD-13171 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)/C=C/C=C(/C)CC\C=C(/C)CCC=C(C)C C40H62 0 Marvin 26.1 7 2026-09-22 +CPD-13171 InChI InChI=1S/C40H62/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15,19-22,25,27-30H,13-14,16-18,23-24,26,31-32H2,1-10H3/b12-11-,25-15+,35-21+,36-22+,37-27+,38-28+,39-29-,40-30+ C40H62 0 Marvin 26.1 7 2026-09-22 +CPD-13171 InChIKey OVSVTCFNLSGAMM-IQEMYQFOSA-N Marvin 26.1 7 2026-09-22 +CPD-13172 SMILE OC1(C=CCCC1=O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13172 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4-7(5,11)6(9)10/h2,4,11H,1,3H2,(H,9,10)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13172 InChIKey WEZWWZKUBQCMBL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13173 SMILE OC[C@H]1O[C@@H](Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)[C@H](O)[C@@H](O)[C@@H]1O C20H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-13173 InChI InChI=1S/C20H24O10/c21-9-13-15(23)16(24)17(25)18(30-13)29-12-6-2-1-5-11(12)10-28-19(26)20(27)8-4-3-7-14(20)22/h1-2,4-6,8,13,15-18,21,23-25,27H,3,7,9-10H2/t13-,15-,16+,17-,18-,20?/m1/s1 C20H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-13173 InChIKey CZDNLUMNELLDDD-QZFWYPLZSA-N Marvin 26.1 7 2026-09-22 +CPD-13174 SMILE Oc1ccccc1COC(=O)C1(O)C=CCCC1=O C14H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-13174 InChI InChI=1S/C14H14O5/c15-11-6-2-1-5-10(11)9-19-13(17)14(18)8-4-3-7-12(14)16/h1-2,4-6,8,15,18H,3,7,9H2 C14H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-13174 InChIKey WYYMYYOXCOEMCU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13175 SMILE OC1(C=CCCC1=O)C(=O)OCc1ccccc1 C14H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13175 InChI InChI=1S/C14H14O4/c15-12-8-4-5-9-14(12,17)13(16)18-10-11-6-2-1-3-7-11/h1-3,5-7,9,17H,4,8,10H2 C14H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13175 InChIKey ILTCAPLRBIEGDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13179 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-13179 InChI InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-13179 InChIKey CBMYJHIOYJEBSB-KHOSGYARSA-N Marvin 26.1 7 2026-09-22 +CPD-13181 SMILE CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC([O-])=O)C([O-])=O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@@H](CC([O-])=O)C([O-])=O C34H56NO15 -3 Marvin 26.1 7 2026-09-22 +CPD-13181 InChI InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/p-3/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1 C34H56NO15 -3 Marvin 26.1 7 2026-09-22 +CPD-13181 InChIKey UVBUBMSSQKOIBE-DSLOAKGESA-K Marvin 26.1 7 2026-09-22 +CPD-13182 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+] C22H48NO5 1 Marvin 26.1 7 2026-09-22 +CPD-13182 InChI InChI=1S/C22H47NO5/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-22,24-28H,5-14,23H2,1-4H3/p+1/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1 C22H48NO5 1 Marvin 26.1 7 2026-09-22 +CPD-13182 InChIKey UWWVLQOLROBFTD-GADKELDLSA-O Marvin 26.1 7 2026-09-22 +CPD-13184 SMILE CCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O C22H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-13184 InChI InChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1 C22H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-13184 InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N Marvin 26.1 7 2026-09-22 +CPD-13187 SMILE 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InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1+ C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-13337 InChIKey OOEDHTCVMHDXRH-HNQUOIGGSA-L Marvin 26.1 7 2026-09-22 +CPD-13339 SMILE O\C(=C/C=C/C([O-])=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-13339 InChI InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3,7H,(H,8,9)(H,10,11)/p-2/b3-1+,4-2- C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-13339 InChIKey JBEBGTMCZIGUTK-TZFCGSKZSA-L Marvin 26.1 7 2026-09-22 +CPD-13343 SMILE [NH3+]C(C=C)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-13343 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-13343 InChIKey RQVLGLPAZTUBKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13344 SMILE OC[C@@H](OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-13344 InChI 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InChI=1S/C51H86O43/c52-1-13-22(61)25(64)33(72)45(85-13)93-41-20(59)11(56)5-79-50(41)82-8-17-39(91-47-35(74)27(66)24(63)16(87-47)7-81-44-32(71)19(58)10(55)4-78-44)30(69)37(76)49(89-17)92-40-18(88-48(36(75)29(40)68)90-38-15(3-54)84-43(77)31(70)28(38)67)9-83-51-42(21(60)12(57)6-80-51)94-46-34(73)26(65)23(62)14(2-53)86-46/h10-77H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43?,44-,45+,46+,47+,48+,49+,50-,51-/m1/s1 C51H86O43 0 Marvin 26.1 7 2026-09-22 +CPD-13378 InChIKey GSCHIGXDTVYEEM-ULLBEXLZSA-N Marvin 26.1 7 2026-09-22 +CPD-13379 SMILE C[C@@H](O)[C@H](CCC=O)[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13379 InChI InChI=1S/C8H17NO2/c1-7(11)8(9(2)3)5-4-6-10/h6-8,11H,4-5H2,1-3H3/p+1/t7-,8+/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13379 InChIKey SZGAAHDUAFVZSS-SFYZADRCSA-O Marvin 26.1 7 2026-09-22 +CPD-13380 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13380 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13380 InChIKey QWDIAMULKXKCNE-NJIBTWPXSA-K Marvin 26.1 7 2026-09-22 +CPD-13381 SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13381 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10-,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13381 InChIKey AONILRCSLAIOQE-LREJFELKSA-K Marvin 26.1 7 2026-09-22 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CSCC[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-13393 InChI InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1 C7H13N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-13393 InChIKey PFMUCCYYAAFKTH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-13394 SMILE [NH3+]CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C7H11N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13394 InChI InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t4-/m0/s1 C7H11N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13394 InChIKey PNMUAGGSDZXTHX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +CPD-13395 SMILE [NH3+]CC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C6H9N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13395 InChI InChI=1S/C6H11N3O4/c7-2-5(11)9-3(6(12)13)1-4(8)10/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13)/p-2/t3-/m0/s1 C6H9N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-13395 InChIKey FUESBOMYALLFNI-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +CPD-13396 SMILE 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InChI=1S/C12H22O20S3/c13-1-3-6(15)8(10(11(17)28-3)32-35(24,25)26)30-12-9(31-34(21,22)23)7(16)5(14)4(29-12)2-27-33(18,19)20/h3-17H,1-2H2,(H,18,19,20)(H,21,22,23)(H,24,25,26)/p-3/t3-,4-,5+,6+,7+,8+,9-,10-,11?,12-/m1/s1 C12H19O20S3 -3 Marvin 26.1 7 2026-09-22 +CPD-13453 InChIKey RHDWPJKPWCDPBP-JZSVMVJISA-K Marvin 26.1 7 2026-09-22 +CPD-13454 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CO)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-13454 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12- C26H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-13454 InChIKey LSUXCWJOIAWGOU-UTJQPWESSA-N Marvin 26.1 7 2026-09-22 +CPD-13455 SMILE COc1cc2cc3COC(=O)c3c(-c3ccc4OCOc4c3)c2cc1OC C21H16O6 0 Marvin 26.1 7 2026-09-22 +CPD-13455 InChI InChI=1S/C21H16O6/c1-23-16-7-12-5-13-9-25-21(22)20(13)19(14(12)8-17(16)24-2)11-3-4-15-18(6-11)27-10-26-15/h3-8H,9-10H2,1-2H3 C21H16O6 0 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Marvin 26.1 7 2026-09-22 +CPD-13467 SMILE OC1=NC(=[NH2+])NC2=C1NC1C(N2)OC2COP([O-])(=O)OC2C1(O)O C10H14N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-13467 InChI InChI=1S/C10H14N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,12,17-18H,1H2,(H,19,20)(H4,11,13,14,15,16) C10H14N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-13467 InChIKey CZAKJJUNKNPTTO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13468 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C28H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13468 InChI InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24-25H,2,5,8,11,14,17,20,23,26-27H2,1H3,(H,29,30)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24- C28H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13468 InChIKey SOQKXJABGLKWQX-QNEHAWMZSA-M Marvin 26.1 7 2026-09-22 +CPD-13469 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-13469 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-13469 InChIKey XHMJOUIAFHJHBW-UKFBFLRUSA-M Marvin 26.1 7 2026-09-22 +CPD-13470 SMILE CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC C19H36O5 0 Marvin 26.1 7 2026-09-22 +CPD-13470 InChI InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1 C19H36O5 0 Marvin 26.1 7 2026-09-22 +CPD-13470 InChIKey ZQBULZYTDGUSSK-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +CPD-13471 SMILE CCCCCCCCCCO[C@@H]1O[C@H](CO)C(O)[C@H](O)C1O C16H32O6 0 Marvin 26.1 7 2026-09-22 +CPD-13471 InChI InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13?,14+,15?,16-/m1/s1 C16H32O6 0 Marvin 26.1 7 2026-09-22 +CPD-13471 InChIKey JDRSMPFHFNXQRB-CMTNHCDUSA-N Marvin 26.1 7 2026-09-22 +CPD-13473 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-13473 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-13473 InChIKey DLGJWSVWTWEWBJ-ZDLRKIOHSA-L Marvin 26.1 7 2026-09-22 +CPD-13474 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-13474 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-13474 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-22 +CPD-13475 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13475 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13475 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13476 SMILE CC(C)=CCCC1(C)C2CCC(C2)C1=C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13476 InChI InChI=1S/C15H24/c1-11(2)6-5-9-15(4)12(3)13-7-8-14(15)10-13/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13476 InChIKey PGBNIHXXFQBCPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13481 SMILE CC[C@H](C)[C@@H]1[NH2+][C@@H]2C=Cc3c(cc(nc3[C@H]2O)C(=O)O[C@H](C)[C@@H]2N=C([O-])c3csc(n3)[C@@H](N=C([O-])[C@H]3CSC(=N3)\C(=C\C)\N=C([O-])/[C@@H](N=C([O-])c3csc(n3)[C@]3(CCC(=N[C@@H]3c3csc2n3)c2nc(cs2)C(O)=NC(=C)C([O-])=NC(=C)C([O-])=[NH2+])N=C([O-])[C@H](C)N=C([O-])C(=C)N=C([O-])[C@H](C)N=C1[O-])[C@@H](C)O)C(C)(O)[C@@H](C)O)[C@H](C)O C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-22 +CPD-13481 InChI InChI=1S/C72H85N19O18S5/c1-14-26(3)47-63(105)78-30(7)57(99)75-28(5)56(98)76-31(8)58(100)91-72-19-18-40(66-85-43(22-111-66)59(101)77-29(6)55(97)74-27(4)54(73)96)81-52(72)42-21-112-67(83-42)49(34(11)109-69(107)41-20-37(32(9)92)36-16-17-39(79-47)51(95)50(36)80-41)89-60(102)44-24-113-68(86-44)53(71(13,108)35(12)94)90-62(104)45-23-110-65(84-45)38(15-2)82-64(106)48(33(10)93)88-61(103)46-25-114-70(72)87-46/h15-17,20-22,24-26,30-35,39,45,47-49,51-53,79,92-95,108H,4-6,14,18-19,23H2,1-3,7-13H3,(H2,73,96)(H,74,97)(H,75,99)(H,76,98)(H,77,101)(H,78,105)(H,82,106)(H,88,103)(H,89,102)(H,90,104)(H,91,100)/p-8/b38-15-/t26-,30-,31-,32-,33+,34+,35+,39+,45+,47-,48-,49-,51-,52+,53+,71+,72+/m0/s1 C72H77N19O18S5 -8 Marvin 26.1 7 2026-09-22 +CPD-13481 InChIKey NSFFHOGKXHRQEW-AIHSUZKVSA-F Marvin 26.1 7 2026-09-22 +CPD-13482 SMILE Nc1ccc(CO)cc1 C7H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-13482 InChI InChI=1S/C7H9NO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5,8H2 C7H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-13482 InChIKey AXKGIPZJYUNAIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13483 SMILE Nc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-13483 InChI InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1 C9H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-13483 InChIKey CMUHFUGDYMFHEI-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-13485 SMILE c1ccc2c(c1)ccc1ccccc21 C14H10 0 Marvin 26.1 7 2026-09-22 +CPD-13485 InChI InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H C14H10 0 Marvin 26.1 7 2026-09-22 +CPD-13485 InChIKey YNPNZTXNASCQKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13486 SMILE O[C@H]1C=Cc2ccc3ccccc3c2[C@H]1O C14H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-13486 InChI InChI=1S/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14-/m0/s1 C14H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-13486 InChIKey FOTICWSJABVKPW-JSGCOSHPSA-N Marvin 26.1 7 2026-09-22 +CPD-13488 SMILE OP([O-])(=O)CCC([O-])=O C3H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD-13488 InChI InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)/p-2 C3H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD-13488 InChIKey NLBSQHGCGGFVJW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-13489 SMILE NC(=[NH2+])NCCCC[NH2+]CCC[NH3+] C8H24N5 3 Marvin 26.1 7 2026-09-22 +CPD-13489 InChI InChI=1S/C8H21N5/c9-4-3-6-12-5-1-2-7-13-8(10)11/h12H,1-7,9H2,(H4,10,11,13)/p+3 C8H24N5 3 Marvin 26.1 7 2026-09-22 +CPD-13489 InChIKey XYCUJKFFVBCJEF-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD-13491 SMILE [NH3+]CCCNCCC[NH2+]CCC[NH2+]CCC[NH3+] C12H35N5 4 Marvin 26.1 7 2026-09-22 +CPD-13491 InChI InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2/p+4 C12H35N5 4 Marvin 26.1 7 2026-09-22 +CPD-13491 InChIKey BELZJFWUNQWBES-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +CPD-13492 SMILE [NH3+]CCCN(CCC[NH3+])CCC[NH3+] C9H27N4 3 Marvin 26.1 7 2026-09-22 +CPD-13492 InChI InChI=1S/C9H24N4/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-12H2/p+3 C9H27N4 3 Marvin 26.1 7 2026-09-22 +CPD-13492 InChIKey QMXSDTGNCZVWTB-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD-13493 SMILE [NH3+]CCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C12H36N5 5 Marvin 26.1 7 2026-09-22 +CPD-13493 InChI InChI=1S/C12H32N5/c13-5-1-9-17(10-2-6-14,11-3-7-15)12-4-8-16/h1-16H2/q+1/p+4 C12H36N5 5 Marvin 26.1 7 2026-09-22 +CPD-13493 InChIKey XJXHSXSKNSIRGP-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +CPD-13494 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 C17H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-13494 InChI InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 C17H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-13494 InChIKey NLDDIKRKFXEWBK-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-13495 SMILE CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(O)c1 C16H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-13495 InChI InChI=1S/C16H24O4/c1-2-3-4-5-13(17)11-14(18)8-6-12-7-9-15(19)16(20)10-12/h7,9-10,13,17,19-20H,2-6,8,11H2,1H3/t13-/m0/s1 C16H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-13495 InChIKey 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SC([S-])=N CH2NS2 -1 Marvin 26.1 7 2026-09-22 +CPD-13501 InChI InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)/p-1 CH2NS2 -1 Marvin 26.1 7 2026-09-22 +CPD-13501 InChIKey DKVNPHBNOWQYFE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13502 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccccc1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13502 InChI InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13502 InChIKey VCCRNZQBSJXYJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13503 SMILE OC1=C(Oc2cc([O-])ccc2C1=O)c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-13503 InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-13503 InChIKey XHEFDIBZLJXQHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13504 SMILE OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13504 InChI InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13504 InChIKey HJSJELVDQOXCHO-HTQZYQBOSA-O Marvin 26.1 7 2026-09-22 +CPD-13505 SMILE O=[I-](=O)=O IO3 -1 Marvin 26.1 7 2026-09-22 +CPD-13505 InChI InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1 IO3 -1 Marvin 26.1 7 2026-09-22 +CPD-13505 InChIKey ICIWUVCWSCSTAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13509 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-13509 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15+,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD-13509 InChIKey OVSQVDMCBVZWGM-DTGCRPNFSA-M Marvin 26.1 7 2026-09-22 +CPD-13510 SMILE COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C22H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-13510 InChI InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1 C22H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-13510 InChIKey NEPMMBQHELYZIW-YMTXFHFDSA-N Marvin 26.1 7 2026-09-22 +CPD-13511 SMILE COc1cc(O)c2C(=O)C([O-])=C(Oc2c1)c1ccc(O)c(O)c1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-13511 InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-13511 InChIKey JGUZGNYPMHHYRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13516 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +CPD-13516 InChI InChI=1S/C14H26N2O10/c1-4(19)16-8-11(22)12(6(3-18)24-13(8)23)26-14-7(15)10(21)9(20)5(2-17)25-14/h5-14,17-18,20-23H,2-3,15H2,1H3,(H,16,19)/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H26N2O10 0 Marvin 26.1 7 2026-09-22 +CPD-13516 InChIKey TVLSMEPJGATPGK-UEVOBBHASA-N Marvin 26.1 7 2026-09-22 +CPD-13517 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-22 +CPD-13517 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-22 +CPD-13517 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13518 SMILE [NH3+][C@@H](CCCNC(=[NH2+])NO)C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-13518 InChI InChI=1S/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/p+1/t4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-13518 InChIKey FQWRAVYMZULPNK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +CPD-13522 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CO C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13522 InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13522 InChIKey CRDAMVZIKSXKFV-YFVJMOTDSA-N Marvin 26.1 7 2026-09-22 +CPD-13524 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-13524 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-13524 InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +CPD-13525 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-13525 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13- C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-13525 InChIKey NCYCYZXNIZJOKI-HWCYFHEPSA-N Marvin 26.1 7 2026-09-22 +CPD-13527 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O16 -7 Marvin 26.1 7 2026-09-22 +CPD-13527 InChI InChI=1S/C29H48N6O16/c1-11(31-24(42)13(3)50-22-20(33-14(4)37)29(49)51-18(10-36)21(22)40)23(41)34-17(8-9-19(38)39)26(44)35-16(7-5-6-15(30)28(47)48)25(43)32-12(2)27(45)46/h11-13,15-18,20-22,29,36,40,49H,5-10,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7 C29H41N6O16 -7 Marvin 26.1 7 2026-09-22 +CPD-13527 InChIKey GGDWMFRPCXZDIV-UHFFFAOYSA-G Marvin 26.1 7 2026-09-22 +CPD-13528 SMILE CC(N=C([O-])C([NH3+])CCCC([NH3+])C([O-])=O)C([O-])=O C10H18N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13528 InChI InChI=1S/C10H19N3O5/c1-5(9(15)16)13-8(14)6(11)3-2-4-7(12)10(17)18/h5-7H,2-4,11-12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-1 C10H18N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13528 InChIKey FYLJMEVOYGRSRL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-13529 SMILE CC(OC1C(O)C(CO)OC(O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=O C19H26N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD-13529 InChI InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/p-5 C19H26N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD-13529 InChIKey ONWXTUROIDEFMO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD-13530 SMILE COC(=O)\C=C(\C=C(/O)C([O-])=O)/C([O-])=O C8H6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-13530 InChI InChI=1S/C8H8O7/c1-15-6(10)3-4(7(11)12)2-5(9)8(13)14/h2-3,9H,1H3,(H,11,12)(H,13,14)/p-2/b4-3-,5-2- C8H6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-13530 InChIKey GMSSRLGBUSZBFV-DSLBBWRCSA-L Marvin 26.1 7 2026-09-22 +CPD-13533 SMILE CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13533 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13533 InChIKey YYGYPCRWZMLSGK-MXYRDGFCSA-I Marvin 26.1 7 2026-09-22 +CPD-13534 SMILE CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13534 InChI InChI=1S/C26H42N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13534 InChIKey WIOQNWTZBOQTEU-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +CPD-13536 SMILE C/C(/C=C/C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-13536 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-13536 InChIKey NCYCYZXNIZJOKI-BOOMUCAASA-N Marvin 26.1 7 2026-09-22 +CPD-13538 SMILE C\C(=C\CO)\C=C\C=C(\C)/C=C/C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-13538 InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8-,17-13- C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-13538 InChIKey FPIPGXGPPPQFEQ-BOOMUCAASA-N Marvin 26.1 7 2026-09-22 +CPD-13539 SMILE CC1(C)CCCC2(C)C3CCC4CC3(CC4C([O-])=O)CCC12 C20H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13539 InChI 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InChI=1S/C20H28O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)/p-1/t13-,15?,16?,18+,19-,20+/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13544 InChIKey MNWRXDQYFZSZMN-XDWXLIMRSA-M Marvin 26.1 7 2026-09-22 +CPD-13545 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-13545 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-13545 InChIKey QLTSDROPCWIKKY-ZMYKSUFESA-P Marvin 26.1 7 2026-09-22 +CPD-13546 SMILE CSCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-13546 InChI InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H37N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-13546 InChIKey SIEFLYWJLBNLAM-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +CPD-13547 SMILE CS\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-13547 InChI InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/b8-5+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-13547 InChIKey ZGBNNHAIMKRDOC-CABWFRLRSA-I Marvin 26.1 7 2026-09-22 +CPD-13548 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C\C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13548 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13548 InChIKey SHGAZHPCJJPHSC-XFYACQKRSA-M Marvin 26.1 7 2026-09-22 +CPD-13549 SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C\C=C\C(\C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13549 InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8-,16-14- C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13549 InChIKey SHGAZHPCJJPHSC-CDMOMSTLSA-M Marvin 26.1 7 2026-09-22 +CPD-13550 SMILE C\C(=C\CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-13550 InChI 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OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-13557 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-13557 InChIKey QIGJYVCQYDKYDW-ZINHCKEWSA-N Marvin 26.1 7 2026-09-22 +CPD-13559 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-13559 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-13559 InChIKey WQZGKKKJIJFFOK-PQMKYFCFSA-N Marvin 26.1 7 2026-09-22 +CPD-13560 SMILE OCCCCO C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-13560 InChI InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-13560 InChIKey WERYXYBDKMZEQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13561 SMILE OCC1OC(C(O)C(O)C1O)c1ccc2c(c[nH]c2c1)-c1nccs1 C17H18N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-13561 InChI InChI=1S/C17H18N2O5S/c20-7-12-13(21)14(22)15(23)16(24-12)8-1-2-9-10(6-19-11(9)5-8)17-18-3-4-25-17/h1-6,12-16,19-23H,7H2 C17H18N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-13561 InChIKey NUZXOMGQIJLFGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13564 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-13564 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)18(32-4)34-15-5(2-20)33-17(14(28)11(15)25)30-3-6-8(22)9(23)12(26)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15-,16?,17+,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-13564 InChIKey QSESWLKFTMBIPZ-UCFFOQEWSA-N Marvin 26.1 7 2026-09-22 +CPD-13565 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O4P -2 Marvin 26.1 7 2026-09-22 +CPD-13565 InChI 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InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19,22H,2-18,21H2,1H3/p+1/t19-/m0/s1 C20H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13610 InChIKey FVOLNXKBISLPQY-IBGZPJMESA-O Marvin 26.1 7 2026-09-22 +CPD-13611 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C20H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13611 InChI InChI=1S/C20H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)19(21)18-22/h19-20,22-23H,2-18,21H2,1H3/p+1/t19-,20+/m0/s1 C20H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13611 InChIKey UFMHYBVQZSPWSS-VQTJNVASSA-O Marvin 26.1 7 2026-09-22 +CPD-13612 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13612 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18+/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13612 InChIKey OTKJDMGTUTTYMP-ZWKOTPCHSA-O Marvin 26.1 7 2026-09-22 +CPD-13613 SMILE CCCCCCCCCCCCCCC[C@H](O)[C@@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13613 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m0/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-13613 InChIKey OTKJDMGTUTTYMP-ROUUACIJSA-O Marvin 26.1 7 2026-09-22 +CPD-13614 SMILE CC(C)(O)C=C C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD-13614 InChI InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD-13614 InChIKey HNVRRHSXBLFLIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13616 SMILE C[C@@H]1CC[C@H]2C(CO)=C[C@@H]3CC(C)(C)C[C@]123 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-13616 InChI InChI=1S/C15H24O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,10,12-13,16H,4-5,7-9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-13616 InChIKey UUWZJPBRBCIXLA-IKVITTDRSA-N Marvin 26.1 7 2026-09-22 +CPD-13617 SMILE C[C@@H]1CC[C@H]2C(C=O)=C[C@@H]3CC(C)(C)C[C@]123 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-13617 InChI InChI=1S/C15H22O/c1-10-4-5-13-11(8-16)6-12-7-14(2,3)9-15(10,12)13/h6,8,10,12-13H,4-5,7,9H2,1-3H3/t10-,12-,13+,15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-13617 InChIKey JWMGZDVPJPOYGL-IKVITTDRSA-N Marvin 26.1 7 2026-09-22 +CPD-13618 SMILE C[C@@H]1CC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13618 InChI InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13618 InChIKey DCFDRCCHOOORSB-DSKWVYQCSA-M Marvin 26.1 7 2026-09-22 +CPD-13619 SMILE C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C([O-])=O C15H15O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13619 InChI InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/p-1/t8-,10-,11+,14-,15-/m1/s1 C15H15O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13619 InChIKey NUPNVWUYFVEAIT-UJJBCWTCSA-M Marvin 26.1 7 2026-09-22 +CPD-13620 SMILE C[C@@H]1[C@H](O)C[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13620 InChI InChI=1S/C15H22O3/c1-8-12(16)5-11-10(13(17)18)4-9-6-14(2,3)7-15(8,9)11/h4,8-9,11-12,16H,5-7H2,1-3H3,(H,17,18)/p-1/t8-,9-,11+,12-,15-/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13620 InChIKey IZHNAGBQRXWHMT-QLLAZOAUSA-M Marvin 26.1 7 2026-09-22 +CPD-13621 SMILE C[C@@H]1C(=O)OC[C@H]2C(=C[C@@H]3CC(C)(C)C[C@]123)C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13621 InChI InChI=1S/C15H20O4/c1-8-13(18)19-6-11-10(12(16)17)4-9-5-14(2,3)7-15(8,9)11/h4,8-9,11H,5-7H2,1-3H3,(H,16,17)/p-1/t8-,9-,11+,15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13621 InChIKey MRLXXQBBRNRWDA-LIEMUPCESA-M Marvin 26.1 7 2026-09-22 +CPD-13622 SMILE CC1(C)C[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C1)C([O-])=O C15H17O5 -1 Marvin 26.1 7 2026-09-22 +CPD-13622 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-13679 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-13679 InChIKey AARSTNLEOKIRTL-GYKMGIIDSA-N Marvin 26.1 7 2026-09-22 +CPD-13680 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-13680 InChI InChI=1S/C19H24O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h7-8,11,14-15,22H,3-6,9-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-13680 InChIKey JCEUDJXAQHPZGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-22 +CPD-13681 SMILE CCCCCC(C)C C8H18 0 Marvin 26.1 7 2026-09-22 +CPD-13681 InChI InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 C8H18 0 Marvin 26.1 7 2026-09-22 +CPD-13681 InChIKey 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C[C@H](CCC[C@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H41O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13689 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h16-18,21-24H,5-15H2,1-4H3,(H,29,30)/p-1/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13689 InChIKey PSXQJZDFWDKBIP-KMPPVSSLSA-M Marvin 26.1 7 2026-09-22 +CPD-13690 SMILE C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13690 InChI InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H43O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13690 InChIKey WVXOMPRLWLXFAP-AMQKJUDNSA-M Marvin 26.1 7 2026-09-22 +CPD-13691 SMILE C[C@H](CCC[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13691 InChI InChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/t27-,28+,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13691 InChIKey QHTNQHCVKNUPEI-ZAXAEIALSA-I Marvin 26.1 7 2026-09-22 +CPD-13692 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13692 InChI InChI=1S/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-5/b28-9+/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13692 InChIKey GPXOWXUADRQDFI-HFKOAXHOSA-I Marvin 26.1 7 2026-09-22 +CPD-13694 SMILE C[C@H](CCC(O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13694 InChI InChI=1S/C48H76N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-35,38-40,44,57,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,34?,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H71N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13694 InChIKey LPAPCIXIEIQRQA-OQRFGCRRSA-I Marvin 26.1 7 2026-09-22 +CPD-13695 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13695 InChI InChI=1S/C48H74N7O19P3S/c1-26(31-10-11-32-30-9-8-28-21-29(56)13-16-47(28,5)33(30)14-17-48(31,32)6)7-12-34(57)27(2)45(62)78-20-19-50-36(58)15-18-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-35-39(73-75(63,64)65)38(59)44(72-35)55-25-54-37-41(49)52-24-53-42(37)55/h21,24-27,30-33,35,38-40,44,59-60H,7-20,22-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-5/t26-,27?,30+,31-,32+,33+,35-,38-,39-,40+,44-,47+,48-/m1/s1 C48H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13695 InChIKey ZVFUUGBGZMBUAN-KZNRQMKSSA-I Marvin 26.1 7 2026-09-22 +CPD-13696 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13696 InChI InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13696 InChIKey VVQGMUPGBRZRFY-ABDXREKHSA-I Marvin 26.1 7 2026-09-22 +CPD-13697 SMILE C[C@H](\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13697 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13697 InChIKey KECDKXTVBMMQTC-FZQSAGNESA-I Marvin 26.1 7 2026-09-22 +CPD-13698 SMILE C[C@H](C(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13698 InChI InChI=1S/C45H70N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,31?,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13698 InChIKey PWKWOPLMMQRHSP-FILDTDSGSA-I Marvin 26.1 7 2026-09-22 +CPD-13699 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13699 InChI InChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1 C45H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13699 InChIKey MUOUYOUSQGFFIP-GDRSPGQTSA-I Marvin 26.1 7 2026-09-22 +CPD-13700 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13700 InChI InChI=1S/C43H66N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h18,21-23,26-30,33-35,39,53-54H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13700 InChIKey CJJBDUCNUMWUJX-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-22 +CPD-13704 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-13704 InChI InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 C19H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-13704 InChIKey LUJVUUWNAPIQQI-QAGGRKNESA-N Marvin 26.1 7 2026-09-22 +CPD-13706 SMILE C[C@]12CC[C@@]3(O)[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-13706 InChI InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-13706 InChIKey SNMVJSSWZSJOGL-PLOWYNNNSA-N Marvin 26.1 7 2026-09-22 +CPD-13708 SMILE Cc1ccc(O)cc1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-13708 InChI InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15-,16-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-13708 InChIKey ZWXONJFCJAGEBA-BXWFABGCSA-N Marvin 26.1 7 2026-09-22 +CPD-13709 SMILE Cc1ccc(O)c(O)c1CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CCC1=O C19H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-13709 InChI InChI=1S/C19H24O4/c1-11-3-7-16(21)18(23)12(11)4-5-13-14-6-8-17(22)19(14,2)10-9-15(13)20/h3,7,13-14,21,23H,4-6,8-10H2,1-2H3/t13-,14-,19-/m0/s1 C19H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-13709 InChIKey YUHVBHDSVLKFNI-NJSLBKSFSA-N Marvin 26.1 7 2026-09-22 +CPD-13711 SMILE C[C@]12CCC(=O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O C13H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13711 InChI InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/p-1/t8-,9-,13-/m0/s1 C13H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13711 InChIKey PCCFNLPWOFTZPJ-RVBZMBCESA-M Marvin 26.1 7 2026-09-22 +CPD-13712 SMILE C\C=C/C=C(\O)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13712 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-4,7H,1H3,(H,8,9)/p-1/b3-2-,5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13712 InChIKey VPGPQVKJUYKKNN-LDIADDGTSA-M Marvin 26.1 7 2026-09-22 +CPD-13713 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[Se]([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-22 +CPD-13713 InChI InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PSe -1 Marvin 26.1 7 2026-09-22 +CPD-13713 InChIKey XCADVMZZFPIERR-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-13714 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O C40H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-13714 InChI InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C40H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-13714 InChIKey FOHPEEJTFCJHNI-FIKDCGPASA-N Marvin 26.1 7 2026-09-22 +CPD-13717 SMILE [NH3+][C@@H](CC[Se]C[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +CPD-13717 InChI InChI=1S/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4Se 0 Marvin 26.1 7 2026-09-22 +CPD-13717 InChIKey ZNWYDQPOUQRDLY-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +CPD-13719 SMILE C[Se+](C)CCC[NH3+] C5H15NSe 2 Marvin 26.1 7 2026-09-22 +CPD-13719 InChI InChI=1S/C5H14NSe/c1-7(2)5-3-4-6/h3-6H2,1-2H3/q+1/p+1 C5H15NSe 2 Marvin 26.1 7 2026-09-22 +CPD-13719 InChIKey BEZWFOOGYOXQPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-13720 SMILE C[Se+](C)CCC=O C5H11OSe 1 Marvin 26.1 7 2026-09-22 +CPD-13720 InChI InChI=1S/C5H11OSe/c1-7(2)5-3-4-6/h4H,3,5H2,1-2H3/q+1 C5H11OSe 1 Marvin 26.1 7 2026-09-22 +CPD-13720 InChIKey FGNDBYKOPHPOBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13722 SMILE CC[C@H](O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13722 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1/t4-/m0/s1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13722 InChIKey ALFQPWXBAWHVDP-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-13724 SMILE [O-]S(=O)(=O)OOS([O-])(=O)=O O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13724 InChI InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13724 InChIKey JRKICGRDRMAZLK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-13725 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C19H29N2O13 -3 Marvin 26.1 7 2026-09-22 +CPD-13725 InChI InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1 C19H29N2O13 -3 Marvin 26.1 7 2026-09-22 +CPD-13725 InChIKey SJKBAJLKHOPUHW-NNRGKNABSA-K Marvin 26.1 7 2026-09-22 +CPD-13729 SMILE C1Cc2ccccc2OC1c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-22 +CPD-13729 InChI InChI=1S/C15H14O/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15/h1-9,15H,10-11H2 C15H14O 0 Marvin 26.1 7 2026-09-22 +CPD-13729 InChIKey QOLIPNRNLBQTAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13732 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-13732 InChI InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-13732 InChIKey ODDPRQJTYDIWJU-XSWYGTBLSA-N Marvin 26.1 7 2026-09-22 +CPD-13733 SMILE [Fe+3].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-13733 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+3/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-13733 InChIKey XDFJELLIIZGTQU-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 +CPD-13734 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-13734 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-13734 InChIKey ZZIQSOSBXOSWEE-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 +CPD-13737 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13737 InChI InChI=1S/C22H32O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h12-13,16-19H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13737 InChIKey QETBTXOVEBTJQH-WAMTXRNCSA-M Marvin 26.1 7 2026-09-22 +CPD-13738 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13738 InChI InChI=1S/C22H30O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h8,10,12-13,16-19H,4-7,9,11H2,1-3H3,(H,24,25)/p-1/t13-,16-,17+,18-,19-,21-,22+/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-13738 InChIKey OZESBBVMFLIODA-WAMTXRNCSA-M Marvin 26.1 7 2026-09-22 +CPD-13739 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13739 InChI InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1 C43H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13739 InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-I Marvin 26.1 7 2026-09-22 +CPD-13740 SMILE CC1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](CO)[C@H]3O)[C@@H]2O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C26H43O21 -1 Marvin 26.1 7 2026-09-22 +CPD-13740 InChI InChI=1S/C26H44O21/c1-6-11(31)19(14(34)9(4-29)41-6)44-26-22(47-25-18(38)16(36)17(37)21(46-25)23(39)40)20(15(35)10(5-30)43-26)45-24-13(33)7(2-27)12(32)8(3-28)42-24/h6-22,24-38H,2-5H2,1H3,(H,39,40)/p-1/t6?,7-,8+,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+,19+,20-,21-,22-,24-,25-,26+/m0/s1 C26H43O21 -1 Marvin 26.1 7 2026-09-22 +CPD-13740 InChIKey HBFCQCVCIACQED-XRRDPRORSA-M Marvin 26.1 7 2026-09-22 +CPD-13742 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13742 InChI InChI=1S/C43H66N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13742 InChIKey BTANWBCJTFWTDB-ISEMAQJJSA-I Marvin 26.1 7 2026-09-22 +CPD-13743 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13743 InChI InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-5/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1 C43H59N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13743 InChIKey LADHGLGIICSZTL-ISEMAQJJSA-I Marvin 26.1 7 2026-09-22 +CPD-13744 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13744 InChI InChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13744 InChIKey JHVIIDLZSOMCBJ-MPITXTFFSA-M Marvin 26.1 7 2026-09-22 +CPD-13746 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-13746 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-13746 InChIKey GUBGYTABKSRVRQ-KWCWEWCRSA-N Marvin 26.1 7 2026-09-22 +CPD-13749 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-13749 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-13749 InChIKey WTPMRQZHJLJSBO-XQALERBDSA-N Marvin 26.1 7 2026-09-22 +CPD-13750 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CCC2=O C19H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-13750 InChI 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InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12+,13-,14-,15-,17-/m1/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13776 InChIKey FFPCARSBUVGIOB-BKRCCOPCSA-L Marvin 26.1 7 2026-09-22 +CPD-13777 SMILE C[C@@H]1CC(=O)[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13777 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-14(7)22)12-4-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-15-13(21)10(20)3-8(2)29-15/h5,8-9,11-13,15,19,21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11-,12-,13-,15-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13777 InChIKey RZMOCWAVIGQAOB-DIRLFQLBSA-K Marvin 26.1 7 2026-09-22 +CPD-13780 SMILE C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O)O1)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-13780 InChI InChI=1S/C8H17NO3/c1-5-4-6(9(2)3)7(10)8(11)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8+/m1/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-13780 InChIKey ZOYWWAGVGBSJDL-CWKFCGSDSA-O Marvin 26.1 7 2026-09-22 +CPD-13781 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13781 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12-,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13781 InChIKey KVYJLJOGNUNRJK-HALQBZCBSA-L Marvin 26.1 7 2026-09-22 +CPD-13782 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13782 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14-,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13782 InChIKey IJJNPDQFXCRKOA-WHRNYZGVSA-L Marvin 26.1 7 2026-09-22 +CPD-13783 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H]([NH3+])[C@H]1O C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13783 InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)11(17)12(21)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13783 InChIKey KVYJLJOGNUNRJK-FQLHZTMTSA-L Marvin 26.1 7 2026-09-22 +CPD-13784 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]([C@H]1O)[NH+](C)C C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13784 InChI InChI=1S/C18H31N3O14P2/c1-8-6-21(18(26)19-16(8)25)12-5-10(22)11(33-12)7-31-36(27,28)35-37(29,30)34-17-15(24)13(20(3)4)14(23)9(2)32-17/h6,9-15,17,22-24H,5,7H2,1-4H3,(H,27,28)(H,29,30)(H,19,25,26)/p-2/t9-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H29N3O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13784 InChIKey IJJNPDQFXCRKOA-ZESIZBGXSA-L Marvin 26.1 7 2026-09-22 +CPD-13785 SMILE C\C1=C/CCC(=C)[C@@H]2CC(C)(C)[C@H]2CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13785 InChI InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13785 InChIKey NPNUFJAVOOONJE-IOMPXFEGSA-N Marvin 26.1 7 2026-09-22 +CPD-13786 SMILE CC1(C)C[C@@H]2[C@@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13786 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13786 InChIKey FUQAYSQLAOJBBC-MXYBEHONSA-N Marvin 26.1 7 2026-09-22 +CPD-13787 SMILE CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]2(O)C1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13787 InChI InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-13787 InChIKey FUQAYSQLAOJBBC-OSRDXIQISA-N Marvin 26.1 7 2026-09-22 +CPD-13788 SMILE C[Se]C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5Se -2 Marvin 26.1 7 2026-09-22 +CPD-13788 InChI InChI=1S/C9H16N2O5Se/c1-17-4-6(9(15)16)11-7(12)3-2-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5Se -2 Marvin 26.1 7 2026-09-22 +CPD-13788 InChIKey IEFQLTYCECVOLL-WDSKDSINSA-L Marvin 26.1 7 2026-09-22 +CPD-13789 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1C([O-])=O C7H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-13789 InChI InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/p-1/t2-,3-,4+,5+,7-/m1/s1 C7H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-13789 InChIKey WGLLPAPKWFDHHV-RLZVPWTLSA-M Marvin 26.1 7 2026-09-22 +CPD-13791 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13791 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13791 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +CPD-13792 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13792 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O2 -1 Marvin 26.1 7 2026-09-22 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CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)CO C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-13796 InChI InChI=1S/C29H48O2/c1-6-21(20(3)18-30)8-7-19(2)25-11-12-26-24-10-9-22-17-23(31)13-15-28(22,4)27(24)14-16-29(25,26)5/h17,19-21,24-27,30H,6-16,18H2,1-5H3/t19-,20?,21-,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-13796 InChIKey DZCPQGCMXCDBKV-XXIXIULKSA-N Marvin 26.1 7 2026-09-22 +CPD-13797 SMILE CC\C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)=C(\C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13797 InChI 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C27H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13801 InChI InChI=1S/C27H40O4/c1-16(5-10-24(29)17(2)25(30)31)21-8-9-22-20-7-6-18-15-19(28)11-13-26(18,3)23(20)12-14-27(21,22)4/h15-17,20-23H,5-14H2,1-4H3,(H,30,31)/p-1/t16-,17?,20+,21-,22+,23+,26+,27-/m1/s1 C27H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-13801 InChIKey IMPAUPKKYVCXJW-NHLPYSNWSA-M Marvin 26.1 7 2026-09-22 +CPD-13802 SMILE CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-13802 InChI 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InChI=1S/C37H67NO12/c1-14-26-20(4)29(40)21(5)28(39)18(2)16-36(9,44)33(50-35-30(41)25(38(11)12)15-19(3)46-35)22(6)31(23(7)34(43)48-26)49-27-17-37(10,45-13)32(42)24(8)47-27/h18-27,29-33,35,40-42,44H,14-17H2,1-13H3/p+1/t18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,29+,30-,31+,32+,33-,35+,36-,37-/m1/s1 C37H68NO12 1 Marvin 26.1 7 2026-09-22 +CPD-13805 InChIKey IDRYSCOQVVUBIJ-PPGFLMPOSA-O Marvin 26.1 7 2026-09-22 +CPD-13806 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H]1C C36H66NO12 1 Marvin 26.1 7 2026-09-22 +CPD-13806 InChI InChI=1S/C36H65NO12/c1-13-25-19(4)28(39)20(5)27(38)17(2)15-36(10,44)32(49-34-29(40)24(37(11)12)14-18(3)45-34)21(6)30(22(7)33(42)47-25)48-26-16-35(9,43)31(41)23(8)46-26/h17-26,28-32,34,39-41,43-44H,13-16H2,1-12H3/p+1/t17-,18-,19+,20+,21+,22-,23+,24+,25-,26+,28+,29-,30+,31+,32-,34+,35-,36-/m1/s1 C36H66NO12 1 Marvin 26.1 7 2026-09-22 +CPD-13806 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InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/p+2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H74N2O12 2 Marvin 26.1 7 2026-09-22 +CPD-13808 InChIKey MQTOSJVFKKJCRP-BICOPXKESA-P Marvin 26.1 7 2026-09-22 +CPD-13809 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC C38H70NO13 1 Marvin 26.1 7 2026-09-22 +CPD-13809 InChI InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/p+1/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1 C38H70NO13 1 Marvin 26.1 7 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InChI=1S/C56H84O48/c1-10(60)88-40-30(74)38(42(44(78)79)102-52(40)97-32-11(4-57)89-45(80)24(68)19(32)63)99-50-29(73)23(67)37(41(101-50)43(76)77)98-47-25(69)18(62)17(61)14(92-47)7-85-46-26(70)20(64)33(12(5-58)90-46)95-48-27(71)21(65)34(13(6-59)91-48)96-51-31(75)39(36-16(94-51)9-87-56(3,104-36)54(83)84)100-49-28(72)22(66)35-15(93-49)8-86-55(2,103-35)53(81)82/h11-42,45-52,57-59,61-75,80H,4-9H2,1-3H3,(H,76,77)(H,78,79)(H,81,82)(H,83,84)/p-4/t11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,45-,46-,47-,48+,49+,50-,51+,52-,55-,56-/m1/s1 C56H80O48 -4 Marvin 26.1 7 2026-09-22 +CPD-13839 InChIKey YVOWIPNKRKZYNH-CMONHDOXSA-J Marvin 26.1 7 2026-09-22 +CPD-13840 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O[*])[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O[*])[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]3COC(C)(O[C@@H]23)C([O-])=O)O[C@@H]2COC(C)(O[C@H]12)C([O-])=O C62H86O51R2 -4 Marvin 26.1 7 2026-09-22 +CPD-13841 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13841 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13841 InChIKey GTUIYEAZCHHLMA-BGLXAFIRSA-K Marvin 26.1 7 2026-09-22 +CPD-13844 SMILE C[C@H]1OC(O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C C8H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-13844 InChI InChI=1S/C8H17NO4/c1-4-6(10)5(9(2)3)7(11)8(12)13-4/h4-8,10-12H,1-3H3/p+1/t4-,5+,6-,7-,8?/m1/s1 C8H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-13844 InChIKey DIOQKPOBSJVSJS-ZTVVOAFPSA-O Marvin 26.1 7 2026-09-22 +CPD-13845 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)C(=O)[C@H]1O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13845 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13845 InChIKey GTUIYEAZCHHLMA-FFPQXXRNSA-K Marvin 26.1 7 2026-09-22 +CPD-13846 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13846 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16-/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13846 InChIKey FUUMLYWEEZBCQR-UINYWEPJSA-K Marvin 26.1 7 2026-09-22 +CPD-13847 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13847 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16-/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13847 InChIKey XBILTLYIKDPORV-HZUXRPHDSA-J Marvin 26.1 7 2026-09-22 +CPD-13848 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13848 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11-,12+,13+,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-13848 InChIKey INJACODUUNZJCO-TUTUYBBVSA-J Marvin 26.1 7 2026-09-22 +CPD-13850 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-13850 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-13850 InChIKey TXBORCBWDUAHAC-JQERWDHBSA-N Marvin 26.1 7 2026-09-22 +CPD-13851 SMILE 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2026-09-22 +CPD-13853 InChI InChI=1S/C10H14N5O11P2/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(25-5)2-24-28(22,23)26-27(19,20)21/h3-5,16H,1-2H2,(H6-,11,12,13,14,17,18,19,20,21,22,23)/q-1/p-2/t3-,4+,5+/m0/s1 C10H12N5O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13853 InChIKey CXHYMCLDWCJFPA-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +CPD-13854 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O C24H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13854 InChI InChI=1S/C24H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- C24H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-13854 InChIKey YHGJECVSSKXFCJ-KUBAVDMBSA-M Marvin 26.1 7 2026-09-22 +CPD-13855 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13855 InChI InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p-2/t4-,6-,7-,10-/m1/s1 C11H15N5O11P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13855 InChIKey SBASPRRECYVBRF-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +CPD-13857 SMILE C[C@@H]1CCC2=C(C)CC[C@@H]3[C@H]([C@H]12)C3(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13857 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13857 InChIKey WGTRJVCFDUCKCM-FMKGYKFTSA-N Marvin 26.1 7 2026-09-22 +CPD-13858 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13858 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14-,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-13858 InChIKey OZQAPQSEYFAMCY-RBSFLKMASA-N Marvin 26.1 7 2026-09-22 +CPD-13859 SMILE CC(=C)C([O-])=O C4H5O2 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C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13958 InChIKey JOZTVKXGCLUNKC-XXXNSVIPSA-K Marvin 26.1 7 2026-09-22 +CPD-13960 SMILE CC1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)c3c([C@H]4C[C@@H](O)[C@]3(O)[C@@H](C)O4)c(O)c1C2=O C22H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-13960 InChI InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9?,21-,22-/m1/s1 C22H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-13960 InChIKey QBQXQYSJPWXZJL-CPCYNKJXSA-N Marvin 26.1 7 2026-09-22 +CPD-13961 SMILE CC1OC(CCC1O)OC1CC2O[C@H](C)C1(O)c1c(O)c3C(=O)C4=C([C@@H]5OC(=O)C[C@@H]5O[C@H]4C)C(=O)c3c(O)c21 C28H30O12 0 Marvin 26.1 7 2026-09-22 +CPD-13961 InChI InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8?,9-,10+,11?,12?,13-,14?,16?,27+,28?/m0/s1 C28H30O12 0 Marvin 26.1 7 2026-09-22 +CPD-13961 InChIKey HLNZYALGGXMQQC-WFDKWETCSA-N Marvin 26.1 7 2026-09-22 +CPD-13962 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O C27H30NO10 1 Marvin 26.1 7 2026-09-22 +CPD-13962 InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,14-,16-,17-,22+,27-/m0/s1 C27H30NO10 1 Marvin 26.1 7 2026-09-22 +CPD-13962 InChIKey STQGQHZAVUOBTE-VGBVRHCVSA-O Marvin 26.1 7 2026-09-22 +CPD-13963 SMILE C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-13963 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-13963 InChIKey FDWRIIDFYSUTDP-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-22 +CPD-13964 SMILE C[C@H]1O[C@H](O)C[C@](C)(O)[C@@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13964 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1 C7H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13964 InChIKey YQLFLCVNXSPEKQ-UCROKIRRSA-N Marvin 26.1 7 2026-09-22 +CPD-13965 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-] C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-13965 InChI InChI=1S/C21H18O9/c1-7(22)13-17(26)18(30-2)11-5-9-3-8-4-10(23)6-12(24)14(8)16(25)15(9)20(28)21(11,29)19(13)27/h3-4,6,11,18,23-26,29H,5H2,1-2H3/p-1/t11-,18-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-13965 InChIKey YGEWGLOEJMBKRL-NKTYFGPESA-M Marvin 26.1 7 2026-09-22 +CPD-13966 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C27H27O12 -1 Marvin 26.1 7 2026-09-22 +CPD-13966 InChI InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/p-1/t10-,14+,16-,17+,21-,24+,27-/m1/s1 C27H27O12 -1 Marvin 26.1 7 2026-09-22 +CPD-13966 InChIKey RPAFQXAVFGSQFL-NYJNVLOGSA-M Marvin 26.1 7 2026-09-22 +CPD-13967 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13967 InChI InChI=1S/C17H28N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-14,20-21,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,14-,17+/m0/s1 C17H25N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13967 InChIKey WILFWCJMOXHLEQ-ORWDRJNOSA-K Marvin 26.1 7 2026-09-22 +CPD-13969 SMILE C[C@@H]1O[C@H](O)C[C@@](C)(O)[C@H]1O C7H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13969 InChI InChI=1S/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-13969 InChIKey YQLFLCVNXSPEKQ-ZTYPAOSTSA-N Marvin 26.1 7 2026-09-22 +CPD-13970 SMILE C[C@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13970 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10+,11-,12-,13-,17-/m1/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13970 InChIKey JOZTVKXGCLUNKC-RMNYBWTPSA-K Marvin 26.1 7 2026-09-22 +CPD-13971 SMILE C[C@@H]1O[C@@H](O)C[C@H]([NH3+])[C@@H]1O C6H14NO3 1 Marvin 26.1 7 2026-09-22 +CPD-13971 InChI InChI=1S/C6H13NO3/c1-3-6(9)4(7)2-5(8)10-3/h3-6,8-9H,2,7H2,1H3/p+1/t3-,4-,5+,6+/m0/s1 C6H14NO3 1 Marvin 26.1 7 2026-09-22 +CPD-13971 InChIKey BBMKQGIZNKEDOX-UNTFVMJOSA-O Marvin 26.1 7 2026-09-22 +CPD-13972 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C22H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-13972 InChI InChI=1S/C22H20O9/c1-3-22(30)7-10(24)12-13(16(22)21(29)31-2)20(28)14-15(19(12)27)18(26)11-8(17(14)25)5-4-6-9(11)23/h4-6,10,16,23-24,27-28,30H,3,7H2,1-2H3/t10-,16-,22+/m0/s1 C22H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-13972 InChIKey PYFOXRACBORDCT-GOSXWKPOSA-N Marvin 26.1 7 2026-09-22 +CPD-13973 SMILE COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO C27H30NO11 1 Marvin 26.1 7 2026-09-22 +CPD-13973 InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/p+1/t10-,13-,15-,17-,22+,27-/m0/s1 C27H30NO11 1 Marvin 26.1 7 2026-09-22 +CPD-13973 InChIKey AOJJSUZBOXZQNB-TZSSRYMLSA-O Marvin 26.1 7 2026-09-22 +CPD-13980 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13980 InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13980 InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-22 +CPD-13981 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OCC2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)C=C(O)C1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13981 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h4-5,8-9,11-13,19-20H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11?,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13981 InChIKey QWDIAMULKXKCNE-RBDMLBJQSA-K Marvin 26.1 7 2026-09-22 +CPD-13982 SMILE C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13982 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,10+,11+,12+,13+/m0/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13982 InChIKey AONILRCSLAIOQE-LSUSWQKBSA-K Marvin 26.1 7 2026-09-22 +CPD-13983 SMILE CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](OC2CCC(C(C)O2)[NH+](C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C1O)[NH+](C)C C43H76N2O14 2 Marvin 26.1 7 2026-09-22 +CPD-13983 InChI InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/p+2/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 C43H76N2O14 2 Marvin 26.1 7 2026-09-22 +CPD-13983 InChIKey ACTOXUHEUCPTEW-JMRHEKERSA-P Marvin 26.1 7 2026-09-22 +CPD-13985 SMILE C[C@H]1O[C@@H](C[C@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13985 InChI InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,10+,11-,12-,13-/m1/s1 C16H21N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13985 InChIKey AONILRCSLAIOQE-KISRQWFGSA-K Marvin 26.1 7 2026-09-22 +CPD-13987 SMILE C[C@@H]1O[C@@H](C[C@@](C)(O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13987 InChI InChI=1S/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/p-3/t9-,10-,11+,12+,13+,17+/m0/s1 C17H23N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13987 InChIKey JOZTVKXGCLUNKC-DHBRWODKSA-K Marvin 26.1 7 2026-09-22 +CPD-13988 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H](C(O)[C@H](C)O1)[NH+](C)C C44H82N2O15 2 Marvin 26.1 7 2026-09-22 +CPD-13988 InChI InChI=1S/C44H80N2O15/c1-16-30-44(11,54)37(50)23(4)33(47)21(2)19-43(10,61-31-18-29(46(14)15)34(48)26(7)56-31)39(60-41-35(49)28(45(12)13)17-22(3)55-41)24(5)36(25(6)40(52)58-30)59-32-20-42(9,53)38(51)27(8)57-32/h21-32,34-39,41,48-51,53-54H,16-20H2,1-15H3/p+2/t21-,22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+,34?,35-,36+,37-,38+,39-,41+,42-,43-,44-/m1/s1 C44H82N2O15 2 Marvin 26.1 7 2026-09-22 +CPD-13988 InChIKey LRWRQTMTYVZKQW-KXDJUOJUSA-P Marvin 26.1 7 2026-09-22 +CPD-13989 SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OCC1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13989 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9+,11?,12-,13-/m1/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-13989 InChIKey FHKRUUVTZNTHKJ-VJSSPGKJSA-K Marvin 26.1 7 2026-09-22 +CPD-13992 SMILE [O-]S(=O)(=O)c1ccccc1N=Nc1ccccc1S([O-])(=O)=O C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13992 InChI InChI=1S/C12H10N2O6S2/c15-21(16,17)11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)22(18,19)20/h1-8H,(H,15,16,17)(H,18,19,20)/p-2 C12H8N2O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-13992 InChIKey APPAXLRBULXMAH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-13993 SMILE [O-]S(=O)(=O)c1cccc(c1)N=C1NC(=[NH2+])N=C(Cl)[N-]1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-22 +CPD-13993 InChI InChI=1S/C9H7ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H3-,11,12,13,14,15,16,17,18)/q-1 C9H7ClN5O3S -1 Marvin 26.1 7 2026-09-22 +CPD-13993 InChIKey OCRGXRJGXUQZOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-13994 SMILE CC1(C)[C@H]2CC[C@](C)(C2)C1=O C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-13994 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-13994 InChIKey LHXDLQBQYFFVNW-OIBJUYFYSA-N Marvin 26.1 7 2026-09-22 +CPD-13995 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-13995 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8-,9-,10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-13995 InChIKey DZVXRFMREAADPP-XKNYDFJKSA-N Marvin 26.1 7 2026-09-22 +CPD-13996 SMILE CC(C)[C@@]12C[C@H]1[C@H](C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-13996 InChI InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-13996 InChIKey USMNOWBWPHYOEA-NRPADANISA-N Marvin 26.1 7 2026-09-22 +CPD-13997 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-13997 InChI InChI=1S/C12H23O14P/c13-1-3-5(15)6(16)8(18)11(23-3)25-10-4(2-14)24-12(9(19)7(10)17)26-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-13997 InChIKey VRKQBSISJQUWFI-QUYVBRFLSA-L Marvin 26.1 7 2026-09-22 +CPD-14 SMILE [O-]S(=O)(=O)SSS([O-])(=O)=O O6S4 -2 Marvin 26.1 7 2026-09-22 +CPD-14 InChI InChI=1S/H2O6S4/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2 O6S4 -2 Marvin 26.1 7 2026-09-22 +CPD-14 InChIKey HPQYKCJIWQFJMS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14000 SMILE C\C(C=O)=C/CCC(C)(O)C=C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14000 InChI InChI=1S/C10H16O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,8,12H,1,5,7H2,2-3H3/b9-6+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14000 InChIKey HRVZNWRZLYDLBU-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +CPD-14001 SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14001 InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14001 InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +CPD-14004 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=NC(=O)NC(=O)C3=Nc2c(S[*])c1C C17H18N4O9PRS -2 Marvin 26.1 7 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2026-09-22 +CPD-14062 InChI InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7-,10-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14062 InChIKey DJQYBVLXBVJHMU-BRDIYROLSA-N Marvin 26.1 7 2026-09-22 +CPD-14063 SMILE CC1(C)C2CC(=O)OC1(C)CC2=O C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-14063 InChI InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-14063 InChIKey UDJVKSCOEHSXBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14064 SMILE O=C1CC2C=CCC12 C7H8O 0 Marvin 26.1 7 2026-09-22 +CPD-14064 InChI InChI=1S/C7H8O/c8-7-4-5-2-1-3-6(5)7/h1-2,5-6H,3-4H2 C7H8O 0 Marvin 26.1 7 2026-09-22 +CPD-14064 InChIKey LNLLHUHPGPKRBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14065 SMILE CC(C)[C@@]12C[C@H]1[C@@H](C)[C@@H](O)C2 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-14065 InChI InChI=1S/C10H18O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-9,11H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-14065 InChIKey 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HPOPJZNNZCIWFX-CUVJYRNJSA-J Marvin 26.1 7 2026-09-22 +CPD-14070 SMILE Oc1cc(CC=C)cc(Oc2ccc(CC=C)cc2)c1O C18H18O3 0 Marvin 26.1 7 2026-09-22 +CPD-14070 InChI InChI=1S/C18H18O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h3-4,7-12,19-20H,1-2,5-6H2 C18H18O3 0 Marvin 26.1 7 2026-09-22 +CPD-14070 InChIKey OPGPFZQBCIAFLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14071 SMILE CCCc1ccc(Oc2cc(CCC)cc(O)c2O)cc1 C18H22O3 0 Marvin 26.1 7 2026-09-22 +CPD-14071 InChI InChI=1S/C18H22O3/c1-3-5-13-7-9-15(10-8-13)21-17-12-14(6-4-2)11-16(19)18(17)20/h7-12,19-20H,3-6H2,1-2H3 C18H22O3 0 Marvin 26.1 7 2026-09-22 +CPD-14071 InChIKey OGJJXRXSJDUVGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14072 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14072 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15-/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14072 InChIKey JODIKEOQZLFXPK-VJDKUWHASA-L Marvin 26.1 7 2026-09-22 +CPD-14074 SMILE [O-]C(=O)C1=CCC=NC1 C6H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-14074 InChI InChI=1S/C6H7NO2/c8-6(9)5-2-1-3-7-4-5/h2-3H,1,4H2,(H,8,9)/p-1 C6H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-14074 InChIKey JITCDRVJVQGRRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14075 SMILE C1[NH2+]C=CC=C1 C5H8N 1 Marvin 26.1 7 2026-09-22 +CPD-14075 InChI InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-4,6H,5H2/p+1 C5H8N 1 Marvin 26.1 7 2026-09-22 +CPD-14075 InChIKey MMWRGWQTAMNAFC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14076 SMILE C[NH+]1CCC[C@H]1C1C=CC[NH+]=C1 C10H18N2 2 Marvin 26.1 7 2026-09-22 +CPD-14076 InChI InChI=1S/C10H16N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,8-10H,3,5-7H2,1H3/p+2/t9?,10-/m0/s1 C10H18N2 2 Marvin 26.1 7 2026-09-22 +CPD-14076 InChIKey FHQCTCOXKBQXGN-AXDSSHIGSA-P Marvin 26.1 7 2026-09-22 +CPD-14077 SMILE C[NH+]1CCC=C1c1ccc(O)nc1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14077 InChI InChI=1S/C10H12N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h3-5,7H,2,6H2,1H3,(H,11,13)/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14077 InChIKey LWGKCPAYDQWMMS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14078 SMILE Oc1cccnc1O C5H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14078 InChI InChI=1S/C5H5NO2/c7-4-2-1-3-6-5(4)8/h1-3,7H,(H,6,8) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14078 InChIKey GGOZGYRTNQBSSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14079 SMILE COc1ccnc(OC)n1 C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-14079 InChI InChI=1S/C6H8N2O2/c1-9-5-3-4-7-6(8-5)10-2/h3-4H,1-2H3 C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-14079 InChIKey KEVRHVMWBKFGLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14080 SMILE [O-]C(=O)C[NH+](CC([O-])=O)C1CCCCC1[NH+](CC([O-])=O)CC([O-])=O C14H20N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-14080 InChI InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H20N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-14080 InChIKey FCKYPQBAHLOOJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14081 SMILE OC1=C\C(C([O-])=NC1=O)=C1\C=C(O)C(=O)N=C1[O-] C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-14081 InChI InChI=1S/C10H6N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H,11,15,17)(H,12,16,18)/p-2/b4-3+ C10H4N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-14081 InChIKey JUTQRXXDIORLET-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +CPD-14082 SMILE Oc1cc(c(O)nc1O)-c1cc(O)c(O)nc1O C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-14082 InChI InChI=1S/C10H8N2O6/c13-5-1-3(7(15)11-9(5)17)4-2-6(14)10(18)12-8(4)16/h1-2,13-14H,(H2,11,15,17)(H2,12,16,18) C10H8N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-14082 InChIKey NBIHFUSWKJIAKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14083 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-14083 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-14083 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14086 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14086 InChI InChI=1S/C6H14N2O2/c1-4(2-3-7)5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/t4-,5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14086 InChIKey HYUPFEBCCJWDJX-RFZPGFLSSA-O Marvin 26.1 7 2026-09-22 +CPD-14087 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C12H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-14087 InChI InChI=1S/C12H22O10/c1-3-5(14)10(9(18)11(19)20-3)22-12-8(17)7(16)6(15)4(2-13)21-12/h3-19H,2H2,1H3/t3-,4+,5-,6+,7-,8+,9+,10+,11?,12+/m0/s1 C12H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-14087 InChIKey QOVCLNNAYZUHEK-NYVVRXGDSA-N Marvin 26.1 7 2026-09-22 +CPD-14088 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14088 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14088 InChIKey UOJPTUWXHXNLDB-SNVBAGLBSA-K Marvin 26.1 7 2026-09-22 +CPD-14089 SMILE CC(C)=CCCC(C)(OP([O-])(=O)OP([O-])([O-])=O)C=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14089 InChI InChI=1S/C10H20O7P2/c1-5-10(4,8-6-7-9(2)3)16-19(14,15)17-18(11,12)13/h5,7H,1,6,8H2,2-4H3,(H,14,15)(H2,11,12,13)/p-3/t10-/m0/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14089 InChIKey UOJPTUWXHXNLDB-JTQLQIEISA-K Marvin 26.1 7 2026-09-22 +CPD-14090 SMILE [NH3+][C@@H](CCCCN=C([O-])[C@H]1CCC=N1)C([O-])=O C11H18N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14090 InChI InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/p-1/t8-,9+/m0/s1 C11H18N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14090 InChIKey HFVPBQOSFYXKQZ-DTWKUNHWSA-M Marvin 26.1 7 2026-09-22 +CPD-14091 SMILE C[NH+]1CCC=C1c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +CPD-14091 InChI InChI=1S/C10H12N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4-6,8H,3,7H2,1H3/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +CPD-14091 InChIKey TVKHGXPZBZKXFM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14092 SMILE C[NH2+]CCCC(=O)c1cccnc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14092 InChI InChI=1S/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3/p+1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14092 InChIKey SGDIDUFQYHRMPR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14093 SMILE C[C@H](CC[NH3+])[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-14093 InChI InChI=1S/C12H26N4O3/c1-8(5-6-13)10(15)11(17)16-7-3-2-4-9(14)12(18)19/h8-10H,2-7,13-15H2,1H3,(H,16,17)(H,18,19)/p+1/t8-,9+,10-/m1/s1 C12H27N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-14093 InChIKey PBUWDBPUDWMXGC-KXUCPTDWSA-O Marvin 26.1 7 2026-09-22 +CPD-14094 SMILE [O-]C(=O)CCC(=O)c1cccnc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-14094 InChI InChI=1S/C9H9NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-14094 InChIKey JGSUNMCABQUBOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14095 SMILE C[NH2+]\C=C\CC(=O)c1cccnc1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14095 InChI InChI=1S/C10H12N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2-4,6-8,11H,5H2,1H3/p+1/b6-3+ C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14095 InChIKey WHAUNCLSZCNCTE-ZZXKWVIFSA-O Marvin 26.1 7 2026-09-22 +CPD-14096 SMILE Oc1ccc(cn1)C(=O)CCC([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-14096 InChI InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-14096 InChIKey OMAJIMAYOJBLJF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14097 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C11H25N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-14097 InChI InChI=1S/C11H24N4O3/c12-6-3-5-8(13)10(16)15-7-2-1-4-9(14)11(17)18/h8-9H,1-7,12-14H2,(H,15,16)(H,17,18)/p+1/t8-,9+/m1/s1 C11H25N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-14097 InChIKey AOOVWOOUTNDWMA-BDAKNGLRSA-O Marvin 26.1 7 2026-09-22 +CPD-14098 SMILE C[C@H](CC=O)[C@@H]([NH3+])C([O-])=NCCCC[C@H]([NH3+])C([O-])=O C12H23N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-14098 InChI InChI=1S/C12H23N3O4/c1-8(5-7-16)10(14)11(17)15-6-3-2-4-9(13)12(18)19/h7-10H,2-6,13-14H2,1H3,(H,15,17)(H,18,19)/t8-,9+,10-/m1/s1 C12H23N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-14098 InChIKey OCTWUEBQDSGHFM-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-14100 SMILE O=CCCC(=O)c1cccnc1 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14100 InChI InChI=1S/C9H9NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5-7H,2,4H2 C9H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14100 InChIKey CFONOJVUTZAMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14101 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14101 InChI InChI=1S/C10H14N5O12P2/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(26-8)1-25-29(23,24)27-28(20,21)22/h2,4-5,8,16-17H,1H2,(H6-,11,12,13,14,18,19,20,21,22,23,24)/q-1/p-2/t2-,4-,5-,8-/m1/s1 C10H12N5O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14101 InChIKey IZVCFYFIGFBPBL-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +CPD-14102 SMILE OCc1ccco1 C5H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-14102 InChI InChI=1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 C5H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-14102 InChIKey XPFVYQJUAUNWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14103 SMILE OCc1ccc(o1)C([O-])=O C6H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14103 InChI InChI=1S/C6H6O4/c7-3-4-1-2-5(10-4)6(8)9/h1-2,7H,3H2,(H,8,9)/p-1 C6H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14103 InChIKey PCSKKIUURRTAEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14104 SMILE [O-]C(=O)c1ccc(C=O)o1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14104 InChI InChI=1S/C6H4O4/c7-3-4-1-2-5(10-4)6(8)9/h1-3H,(H,8,9)/p-1 C6H3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14104 InChIKey SHNRXUWGUKDPMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14105 SMILE [O-]C(=O)c1ccc(o1)C([O-])=O C6H2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14105 InChI InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2 C6H2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14105 InChIKey CHTHALBTIRVDBM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC(=O)O1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14109 InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3,11-12,14,18-20,24,36-37H,4-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14109 InChIKey INLPMDVWMSUUGE-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +CPD-14112 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)CCC([O-])=O C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14112 InChI InChI=1S/C26H40N7O20P3S/c1-26(2,20(39)23(40)29-6-5-15(35)28-7-8-57-25(41)13(34)3-4-16(36)37)10-50-56(47,48)53-55(45,46)49-9-14-19(52-54(42,43)44)18(38)24(51-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-12,14,18-20,24,38-39H,3-10H2,1-2H3,(H,28,35)(H,29,40)(H,36,37)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14112 InChIKey QYHKIXYHXCJHTR-CITAKDKDSA-H Marvin 26.1 7 2026-09-22 +CPD-14114 SMILE O[C@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1 C15H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-14114 InChI InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2/t13-,15+/m0/s1 C15H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-14114 InChIKey YOSDNAMJVOLJKI-DZGCQCFKSA-N Marvin 26.1 7 2026-09-22 +CPD-14115 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-14115 InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1 C15H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-14115 InChIKey ADFCQWZHKCXPAJ-GFCCVEGCSA-N Marvin 26.1 7 2026-09-22 +CPD-14116 SMILE OCC(=O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14116 InChI InChI=1S/C14H23N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,7-8,10-13,18,20-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t7-,8-,10-,11-,12-,13-/m1/s1 C14H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14116 InChIKey CPZOFDVOYWJRNZ-IOJHDDLYSA-K Marvin 26.1 7 2026-09-22 +CPD-14117 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14117 InChI InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/p-3/t6-,7-,8-,10-,11-,12-,13-/m1/s1 C14H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14117 InChIKey DPJKHFICSGCNIR-GFIXSNHQSA-K Marvin 26.1 7 2026-09-22 +CPD-14118 SMILE CN1c2[nH]c([O-])nc2C(=O)N(C)C1=O C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14118 InChI InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)/p-1 C7H7N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14118 InChIKey OTSBKHHWSQYEHK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14119 SMILE CN1C([O-])=Nc2[nH]c([O-])nc2C1=O C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-14119 InChI InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)/p-2 C6H4N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-14119 InChIKey QFDRTQONISXGJA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14120 SMILE O[C@@H]1CC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-14120 InChI InChI=1S/C6H10O5/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-7,9-11H,1H2/t2-,4+,5-,6-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-14120 InChIKey GZYCZKBRQBKGJW-FSZQNWAESA-N Marvin 26.1 7 2026-09-22 +CPD-14122 SMILE [NH3+][C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-14122 InChI InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/p+1/t2-,3+,4+,5-,6-/m0/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-14122 InChIKey QXQNRSUOYNMXDL-KGJVWPDLSA-O Marvin 26.1 7 2026-09-22 +CPD-14123 SMILE [NH3+][C@H]1CC(=O)[C@H](O)[C@@H](O)[C@@H]1O C6H12NO4 1 Marvin 26.1 7 2026-09-22 +CPD-14123 InChI InChI=1S/C6H11NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2,4-6,9-11H,1,7H2/p+1/t2-,4+,5-,6-/m0/s1 C6H12NO4 1 Marvin 26.1 7 2026-09-22 +CPD-14123 InChIKey FSUGCKMUTGKWIE-YGIVHSIPSA-O Marvin 26.1 7 2026-09-22 +CPD-14125 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +CPD-14125 InChI InChI=1S/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/p+2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H27N3O7 2 Marvin 26.1 7 2026-09-22 +CPD-14125 InChIKey JGSMDVGTXBPWIM-HKEUSBCWSA-P Marvin 26.1 7 2026-09-22 +CPD-14126 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]1O C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +CPD-14126 InChI InChI=1S/C14H27N3O8/c1-4(19)17-8-11(22)10(21)7(3-18)24-14(8)25-13-6(16)2-5(15)9(20)12(13)23/h5-14,18,20-23H,2-3,15-16H2,1H3,(H,17,19)/p+1/t5-,6+,7-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C14H28N3O8 1 Marvin 26.1 7 2026-09-22 +CPD-14126 InChIKey ARLIVUJSSKFVPL-JPYLPOILSA-O Marvin 26.1 7 2026-09-22 +CPD-14127 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-14127 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-14127 InChIKey KXYGCYIEINSYLN-JCLMPDJQSA-P Marvin 26.1 7 2026-09-22 +CPD-14128 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H28N3O7 3 Marvin 26.1 7 2026-09-22 +CPD-14128 InChI InChI=1S/C12H25N3O7/c13-2-5-7(17)8(18)10(20)12(21-5)22-11-4(15)1-3(14)6(16)9(11)19/h3-12,16-20H,1-2,13-15H2/p+3/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H28N3O7 3 Marvin 26.1 7 2026-09-22 +CPD-14128 InChIKey AWRLKTYNEGEURZ-JCLMPDJQSA-Q Marvin 26.1 7 2026-09-22 +CPD-14129 SMILE Nc1ccc(cc1O)C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-14129 InChI InChI=1S/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-14129 InChIKey NFPYJDZQOKCYIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14130 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14130 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14130 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-22 +CPD-14131 SMILE [NH3+]\C(=C\C=C(\C=O)C([O-])=O)C([O-])=O C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14131 InChI InChI=1S/C7H7NO5/c8-5(7(12)13)2-1-4(3-9)6(10)11/h1-3H,8H2,(H,10,11)(H,12,13)/p-1/b4-1-,5-2+ C7H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14131 InChIKey DFTXITSJQUCPBX-AGRHYVPTSA-M Marvin 26.1 7 2026-09-22 +CPD-14132 SMILE CC1(C)O[C@]2(C)CC[C@H]1C[C@H]2O C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14132 InChI InChI=1S/C10H18O2/c1-9(2)7-4-5-10(3,12-9)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8?,10?/m0/s1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-14132 InChIKey YVCUGZBVCHODNB-JEUQWKINSA-N Marvin 26.1 7 2026-09-22 +CPD-14133 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=C(CC[C@H]2O)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD-14133 InChI InChI=1S/C21H32N7O18P3/c22-17-12-19(25-6-24-17)28(7-26-12)21-16(45-47(34,35)36)14(31)10(44-21)5-42-49(39,40)46-48(37,38)41-4-9-13(30)15(32)20(43-9)27-3-8(18(23)33)1-2-11(27)29/h3,6-7,9-11,13-16,20-21,29-32H,1-2,4-5H2,(H2,23,33)(H,37,38)(H,39,40)(H2,22,24,25)(H2,34,35,36)/p-4/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 C21H28N7O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD-14133 InChIKey SZKXTJUOKARGIY-MTKBYBFRSA-J Marvin 26.1 7 2026-09-22 +CPD-14135 SMILE Nc1ccc(O)cc1O C6H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14135 InChI InChI=1S/C6H7NO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14135 InChIKey ROCVGJLXIARCAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14136 SMILE [O-]C(=O)c1ccc(nc1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-14136 InChI InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-14136 InChIKey LVPMIMZXDYBCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14137 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C12H30N4O6 4 Marvin 26.1 7 2026-09-22 +CPD-14137 InChI InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/p+4/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H30N4O6 4 Marvin 26.1 7 2026-09-22 +CPD-14137 InChIKey SYJXFKPQNSDJLI-HKEUSBCWSA-R Marvin 26.1 7 2026-09-22 +CPD-14138 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +CPD-14138 InChI InChI=1S/C18H35N3O12/c19-2-6-8(23)10(25)12(27)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)11(26)9(24)7(3-22)31-18/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6+,7+,8+,9+,10-,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +CPD-14138 InChIKey NZCOZAMBHLSNDW-HNDNCJINSA-Q Marvin 26.1 7 2026-09-22 +CPD-14139 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-14139 InChI InChI=1S/C18H36N4O11/c19-2-6-9(24)11(26)8(22)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)12(27)10(25)7(3-23)31-18/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-14139 InChIKey MOWMHIINUAQFMU-DNBVWFFRSA-R Marvin 26.1 7 2026-09-22 +CPD-14140 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-14140 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-14140 InChIKey XEQLFNPSYWZPOW-SVRMBHBBSA-Q Marvin 26.1 7 2026-09-22 +CPD-14141 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +CPD-14141 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +CPD-14141 InChIKey PGBHMTALBVVCIT-VZXHOKRSSA-T Marvin 26.1 7 2026-09-22 +CPD-14142 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +CPD-14142 InChI InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/p+6/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H52N6O13 6 Marvin 26.1 7 2026-09-22 +CPD-14142 InChIKey PGBHMTALBVVCIT-VCIWKGPPSA-T Marvin 26.1 7 2026-09-22 +CPD-14143 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14143 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14143 InChIKey NSKGQURZWSPSBC-VVPCINPTSA-R Marvin 26.1 7 2026-09-22 +CPD-14144 SMILE Oc1ccccc1-c1ccccc1O C12H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-14144 InChI InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-14144 InChIKey IMHDGJOMLMDPJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14147 SMILE CCCc1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-14147 InChI InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3 C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-14147 InChIKey LCHYEKKJCUJAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14149 SMILE CCCC(=O)\C=C/C=C(\O)C([O-])=O C9H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14149 InChI InChI=1S/C9H12O4/c1-2-4-7(10)5-3-6-8(11)9(12)13/h3,5-6,11H,2,4H2,1H3,(H,12,13)/p-1/b5-3-,8-6- C9H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14149 InChIKey XUNCLPUITPERRV-NIOMPZRHSA-M Marvin 26.1 7 2026-09-22 +CPD-14150 SMILE CC(C)c1ccccc1O C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-14150 InChI InChI=1S/C9H12O/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3 C9H12O 0 Marvin 26.1 7 2026-09-22 +CPD-14150 InChIKey CRBJBYGJVIBWIY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14151 SMILE CC(C)c1cccc(O)c1O C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-14151 InChI InChI=1S/C9H12O2/c1-6(2)7-4-3-5-8(10)9(7)11/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-14151 InChIKey XLZHGKDRKSKCAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14152 SMILE N=C1C=CC=CC1=O C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-14152 InChI InChI=1S/C6H5NO/c7-5-3-1-2-4-6(5)8/h1-4,7H C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-14152 InChIKey PEARLFKWERPXDA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14153 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +CPD-14153 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-8(21)11(26)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+2/t4-,5+,6+,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17+,18+/m0/s1 C18H37N3O12 2 Marvin 26.1 7 2026-09-22 +CPD-14153 InChIKey UPPJKCYSMDGLRE-DNBVWFFRSA-P Marvin 26.1 7 2026-09-22 +CPD-14154 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14154 InChI InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/p+5/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14154 InChIKey NLVFBUXFDBBNBW-PBSUHMDJSA-S Marvin 26.1 7 2026-09-22 +CPD-14155 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O)[C@H]1O C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +CPD-14155 InChI InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1 C12H26N3O7 3 Marvin 26.1 7 2026-09-22 +CPD-14155 InChIKey GLTSSBZZNLCFQJ-HKEUSBCWSA-Q Marvin 26.1 7 2026-09-22 +CPD-14156 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C12H24N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-14156 InChI InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1 C12H24N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-14156 InChIKey NINNJPOSRPHVPI-JCLMPDJQSA-P Marvin 26.1 7 2026-09-22 +CPD-14157 SMILE C[NH2+][C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]3O)[C@H]([NH3+])C[C@@H]2O[C@@H]1O[C@H]1O[C@H](CO)[C@@H]([NH3+])[C@H](O)[C@H]1O C21H46N5O11 5 Marvin 26.1 7 2026-09-22 +CPD-14157 InChI InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/p+5/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 C21H46N5O11 5 Marvin 26.1 7 2026-09-22 +CPD-14157 InChIKey XZNUGFQTQHRASN-XQENGBIVSA-S Marvin 26.1 7 2026-09-22 +CPD-14158 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +CPD-14158 InChI InChI=1S/C19H38N6O10/c20-3-9-8(26)2-7(23)17(32-9)34-15-5(21)1-6(22)16(14(15)29)35-18-13(28)11(24)12(27)10(33-18)4-31-19(25)30/h5-18,26-29H,1-4,20-24H2,(H2,25,30)/p+4/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O10 4 Marvin 26.1 7 2026-09-22 +CPD-14158 InChIKey YPPFEJHOHNPKLT-PBSUHMDJSA-R Marvin 26.1 7 2026-09-22 +CPD-14159 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C19H42N6O11 4 Marvin 26.1 7 2026-09-22 +CPD-14159 InChI InChI=1S/C19H38N6O11/c20-2-6-11(27)12(28)9(24)17(33-6)35-15-4(21)1-5(22)16(14(15)30)36-18-13(29)8(23)10(26)7(34-18)3-32-19(25)31/h4-18,26-30H,1-3,20-24H2,(H2,25,31)/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H42N6O11 4 Marvin 26.1 7 2026-09-22 +CPD-14159 InChIKey XCSTZNJIQFIVPE-FQSMHNGLSA-R Marvin 26.1 7 2026-09-22 +CPD-14160 SMILE [NH3+][C@@H]1C[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C19H40N5O11 3 Marvin 26.1 7 2026-09-22 +CPD-14160 InChI InChI=1S/C19H37N5O11/c20-5-1-6(21)16(14(29)15(5)34-17-7(22)2-8(26)9(3-25)32-17)35-18-13(28)11(23)12(27)10(33-18)4-31-19(24)30/h5-18,25-29H,1-4,20-23H2,(H2,24,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C19H40N5O11 3 Marvin 26.1 7 2026-09-22 +CPD-14160 InChIKey SKEYIZNDTHRXMS-PBSUHMDJSA-Q Marvin 26.1 7 2026-09-22 +CPD-14161 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)O1 C18H42N5O8 5 Marvin 26.1 7 2026-09-22 +CPD-14161 InChI InChI=1S/C18H37N5O8/c19-4-6-1-2-7(20)17(28-6)30-15-8(21)3-9(22)16(14(15)27)31-18-13(26)11(23)12(25)10(5-24)29-18/h6-18,24-27H,1-5,19-23H2/p+5/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O8 5 Marvin 26.1 7 2026-09-22 +CPD-14161 InChIKey JJCQSGDBDPYCEO-XVZSLQNASA-S Marvin 26.1 7 2026-09-22 +CPD-14162 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H48N6O10 4 Marvin 26.1 7 2026-09-22 +CPD-14162 InChI InChI=1S/C22H44N6O10/c23-4-3-12(30)20(34)28-11-5-10(26)18(37-21-9(25)2-1-8(6-24)35-21)17(33)19(11)38-22-16(32)14(27)15(31)13(7-29)36-22/h8-19,21-22,29-33H,1-7,23-27H2,(H,28,34)/p+4/t8-,9+,10-,11+,12-,13+,14-,15+,16+,17-,18+,19-,21+,22+/m0/s1 C22H48N6O10 4 Marvin 26.1 7 2026-09-22 +CPD-14162 InChIKey MKKYBZZTJQGVCD-XTCKQBCOSA-R Marvin 26.1 7 2026-09-22 +CPD-14164 SMILE Oc1cccc(c1O)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-14164 InChI InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-14164 InChIKey AIEZFWSIZQLXEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14165 SMILE O\C(=C/C=C/C(=O)c1cccc(O)c1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-14165 InChI InChI=1S/C12H10O6/c13-8(4-2-6-10(15)12(17)18)7-3-1-5-9(14)11(7)16/h1-6,14-16H,(H,17,18)/p-1/b4-2+,10-6- C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-14165 InChIKey JFQLMGJVLFOTFW-QXYPORFMSA-M Marvin 26.1 7 2026-09-22 +CPD-14166 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +CPD-14166 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H49N5O14 4 Marvin 26.1 7 2026-09-22 +CPD-14166 InChIKey LJQMKWFPBUGQOO-VZXHOKRSSA-R Marvin 26.1 7 2026-09-22 +CPD-14167 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +CPD-14167 InChI InChI=1S/C23H43N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)40-18-6(26)1-5(25)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(28)16(35)14(33)8(3-29)38-22/h3,5-23,30-36H,1-2,4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H48N5O14 5 Marvin 26.1 7 2026-09-22 +CPD-14167 InChIKey ISQZALIQHGXYSL-VZXHOKRSSA-S Marvin 26.1 7 2026-09-22 +CPD-14168 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +CPD-14168 InChI InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/p+3/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H50N5O15 3 Marvin 26.1 7 2026-09-22 +CPD-14168 InChIKey UGNMCGGITJEYFO-KVQCZYKRSA-Q Marvin 26.1 7 2026-09-22 +CPD-14169 SMILE Oc1ccc(O)c(c1)-c1ccccc1 C12H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-14169 InChI InChI=1S/C12H10O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8,13-14H C12H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-14169 InChIKey XCZKKZXWDBOGPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14170 SMILE CCc1ccccc1O C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-14170 InChI InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-14170 InChIKey IXQGCWUGDFDQMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14171 SMILE CCC(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-14171 InChI InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-14171 InChIKey NGFPWHGISWUQOI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14172 SMILE CC(C)(C)c1ccccc1O C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-14172 InChI InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-14172 InChIKey WJQOZHYUIDYNHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14173 SMILE [O-]C(=[NH2+])NCNC([O-])=O C3H6N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14173 InChI InChI=1S/C3H7N3O3/c4-2(7)5-1-6-3(8)9/h6H,1H2,(H,8,9)(H3,4,5,7)/p-1 C3H6N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14173 InChIKey HEQOQFYJHRGZCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14174 SMILE [NH3+]CNC([O-])=[NH2+] C2H8N3O 1 Marvin 26.1 7 2026-09-22 +CPD-14174 InChI InChI=1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1 C2H8N3O 1 Marvin 26.1 7 2026-09-22 +CPD-14174 InChIKey CKLDBLDTILPFHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14175 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C29H60N5O18 5 Marvin 26.1 7 2026-09-22 +CPD-14175 InChI InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1 C29H60N5O18 5 Marvin 26.1 7 2026-09-22 +CPD-14175 InChIKey DBLVDAUGBTYDFR-SWMBIRFSSA-S Marvin 26.1 7 2026-09-22 +CPD-14176 SMILE [NH3+]C[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O13 5 Marvin 26.1 7 2026-09-22 +CPD-14176 InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2/p+5/t6-,7+,8-,9+,10+,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O13 5 Marvin 26.1 7 2026-09-22 +CPD-14176 InChIKey BRSBFYLXCMGALM-CDEWKRIDSA-S Marvin 26.1 7 2026-09-22 +CPD-14177 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +CPD-14177 InChI InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/p+5/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H50N5O14 5 Marvin 26.1 7 2026-09-22 +CPD-14177 InChIKey UOZODPSAJZTQNH-VZXHOKRSSA-S Marvin 26.1 7 2026-09-22 +CPD-14178 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +CPD-14178 InChI InChI=1S/C17H35N4O13P/c18-2-6-10(23)12(25)8(21)16(31-6)33-14-5(20)1-4(19)9(22)15(14)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,22-26H,1-3,18-21H2,(H2,27,28,29)/p+2/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H37N4O13P 2 Marvin 26.1 7 2026-09-22 +CPD-14178 InChIKey YSYVVCNYHFEBSE-VVPCINPTSA-P Marvin 26.1 7 2026-09-22 +CPD-14180 SMILE CC1(C)[C@@H]2C[C@@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14180 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7-,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14180 InChIKey UNOCSJVDJYDPTN-XSSZXYGBSA-N Marvin 26.1 7 2026-09-22 +CPD-14185 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C17H36N3O11 3 Marvin 26.1 7 2026-09-22 +CPD-14185 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)14(30-16-8(20)12(26)10(24)6(2-21)28-16)15(9(4)23)31-17-13(27)11(25)7(3-22)29-17/h4-17,21-27H,1-3,18-20H2/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H36N3O11 3 Marvin 26.1 7 2026-09-22 +CPD-14185 InChIKey QTUJBJINYXOXOU-VVPCINPTSA-Q Marvin 26.1 7 2026-09-22 +CPD-14186 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C25H48N4O16 2 Marvin 26.1 7 2026-09-22 +CPD-14186 InChI InChI=1S/C25H46N4O16/c1-6(33)29-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(26)2-8(27)20(22)43-23-12(28)17(37)15(35)9(3-30)40-23/h7-25,30-32,34-39H,2-5,26-28H2,1H3,(H,29,33)/p+2/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1 C25H48N4O16 2 Marvin 26.1 7 2026-09-22 +CPD-14186 InChIKey BTGHERUFBGVQJR-KVQCZYKRSA-P Marvin 26.1 7 2026-09-22 +CPD-14187 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C23H47N4O15 3 Marvin 26.1 7 2026-09-22 +CPD-14187 InChI InChI=1S/C23H44N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h5-23,28-36H,1-4,24-27H2/p+3/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H47N4O15 3 Marvin 26.1 7 2026-09-22 +CPD-14187 InChIKey VCHIDEKSPVNIGR-VZXHOKRSSA-Q Marvin 26.1 7 2026-09-22 +CPD-14188 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@H]2O)[C@H]1O C23H46N4O15 4 Marvin 26.1 7 2026-09-22 +CPD-14188 InChI InChI=1S/C23H42N4O15/c24-5-1-6(25)18(40-21-10(26)15(34)13(32)7(2-28)37-21)20(12(5)31)42-23-17(36)19(9(4-30)39-23)41-22-11(27)16(35)14(33)8(3-29)38-22/h3,5-23,28,30-36H,1-2,4,24-27H2/p+4/t5-,6+,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1 C23H46N4O15 4 Marvin 26.1 7 2026-09-22 +CPD-14188 InChIKey CRRIWJLXIQKIRW-VZXHOKRSSA-R Marvin 26.1 7 2026-09-22 +CPD-14189 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]1O C17H35N3O14P 1 Marvin 26.1 7 2026-09-22 +CPD-14189 InChI InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1 C17H35N3O14P 1 Marvin 26.1 7 2026-09-22 +CPD-14189 InChIKey IEKDKSCVBGZPST-VVPCINPTSA-O Marvin 26.1 7 2026-09-22 +CPD-14191 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](N=C([O-])[C@@H](O)CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)C1O C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +CPD-14191 InChI InChI=1S/C26H48N6O15/c27-6-12-17(37)19(39)15(30)25(44-12)46-21-9(29)5-10(16(36)22(21)47-26-20(40)18(38)13(7-33)45-26)32-23(41)11(34)3-4-31-14(35)2-1-8(28)24(42)43/h8-13,15-22,25-26,33-34,36-40H,1-7,27-30H2,(H,31,35)(H,32,41)(H,42,43)/p+1/t8-,9-,10+,11-,12+,13+,15+,16-,17?,18+,19+,20+,21+,22+,25+,26-/m0/s1 C26H49N6O15 1 Marvin 26.1 7 2026-09-22 +CPD-14191 InChIKey YGLNWHGPOZHVMV-NFQIMPJESA-O Marvin 26.1 7 2026-09-22 +CPD-14193 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-14193 InChI InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/p+3/t6-,7+,8-,9+,10+,11+,12-,13+,14+,15+,16+,17+,18+,20+,21-/m0/s1 C21H44N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-14193 InChIKey XEQLFNPSYWZPOW-HBYCGHPUSA-Q Marvin 26.1 7 2026-09-22 +CPD-14195 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3=O C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14195 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14195 InChIKey YIKKMWSQVKJCOP-ABXCMAEBSA-N Marvin 26.1 7 2026-09-22 +CPD-14196 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14196 InChI InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/p+4/t4-,5+,6-,7-,8-,9+,10-,11+,12-,13-,14-,15-,16-,17+/m1/s1 C17H38N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14196 InChIKey NSKGQURZWSPSBC-FEIQWUCZSA-R Marvin 26.1 7 2026-09-22 +CPD-14197 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C22H46N5O13 3 Marvin 26.1 7 2026-09-22 +CPD-14197 InChI InChI=1S/C22H43N5O13/c23-2-1-8(29)20(36)27-7-3-6(25)18(39-22-16(34)15(33)13(31)9(4-24)37-22)17(35)19(7)40-21-14(32)11(26)12(30)10(5-28)38-21/h6-19,21-22,28-35H,1-5,23-26H2,(H,27,36)/p+3/t6-,7+,8-,9+,10+,11-,12+,13+,14+,15-,16+,17-,18+,19-,21+,22+/m0/s1 C22H46N5O13 3 Marvin 26.1 7 2026-09-22 +CPD-14197 InChIKey LKCWBDHBTVXHDL-RMDFUYIESA-Q Marvin 26.1 7 2026-09-22 +CPD-14198 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@]34O[C@@H]3C=C3C[C@@H](O)CC[C@]3(C)[C@H]4CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14198 InChI InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h16-18,20-24,28H,6-15H2,1-5H3/t18-,20+,21-,22-,23-,24-,25+,26-,27+/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14198 InChIKey YYRXEPHIVZZZRW-BSXOSYDZSA-N Marvin 26.1 7 2026-09-22 +CPD-14199 SMILE CC(C)CCC[C@@H](C)C1CCC2[C@@]34O[C@@H]3CC3C[C@@H](O)CC[C@]3(C)C4CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-14199 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-26(21,5)14-12-23-25(4)13-11-20(28)15-19(25)16-24-27(22,23)29-24/h17-24,28H,6-16H2,1-5H3/t18-,19?,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-14199 InChIKey JUEGMZBKIWIYAP-AIHIOHONSA-N Marvin 26.1 7 2026-09-22 +CPD-142 SMILE Oc1ccc(cc1)C(=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-142 InChI InChI=1S/C8H6O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,9H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-142 InChIKey KXFJZKUFXHWWAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14200 SMILE C[C@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-22 +CPD-14200 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m1/s1 C15H22 0 Marvin 26.1 7 2026-09-22 +CPD-14200 InChIKey VMYXUZSZMNBRCN-CQSZACIVSA-N Marvin 26.1 7 2026-09-22 +CPD-14201 SMILE C[C@@H](CCC=C(C)C)c1ccc(C)cc1 C15H22 0 Marvin 26.1 7 2026-09-22 +CPD-14201 InChI InChI=1S/C15H22/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-11,14H,5,7H2,1-4H3/t14-/m0/s1 C15H22 0 Marvin 26.1 7 2026-09-22 +CPD-14201 InChIKey VMYXUZSZMNBRCN-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-14202 SMILE C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14202 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14202 InChIKey FEMXZDUTFRTWPE-DZSWIPIPSA-N Marvin 26.1 7 2026-09-22 +CPD-14203 SMILE C[C@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14203 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6+/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14203 InChIKey FEMXZDUTFRTWPE-BBIVZNJYSA-N Marvin 26.1 7 2026-09-22 +CPD-14205 SMILE C\C(=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14205 InChI InChI=1S/C26H40N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,36-37H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14205 InChIKey UQKJYLOHHMRSFE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-22 +CPD-14206 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1O C18H39N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14206 InChI InChI=1S/C18H36N4O10/c1-22-10-7(24)4-29-18(13(10)27)32-16-6(20)2-5(19)15(14(16)28)31-17-9(21)12(26)11(25)8(3-23)30-17/h5-18,22-28H,2-4,19-21H2,1H3/p+3/t5-,6+,7+,8+,9+,10-,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14206 InChIKey LKKVGKXCMYHKSL-QVNYEEQUSA-Q Marvin 26.1 7 2026-09-22 +CPD-14207 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C17H35N3O11 2 Marvin 26.1 7 2026-09-22 +CPD-14207 InChI InChI=1S/C17H33N3O11/c18-4-1-5(19)15(31-17-12(26)9(23)6(22)3-28-17)13(27)14(4)30-16-8(20)11(25)10(24)7(2-21)29-16/h4-17,21-27H,1-3,18-20H2/p+2/t4-,5+,6+,7+,8+,9-,10+,11+,12+,13-,14+,15-,16+,17+/m0/s1 C17H35N3O11 2 Marvin 26.1 7 2026-09-22 +CPD-14207 InChIKey BIVUTZYWJNTGDG-GTMVCPGISA-P Marvin 26.1 7 2026-09-22 +CPD-14208 SMILE CC(O)[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O C18H37N3O11 2 Marvin 26.1 7 2026-09-22 +CPD-14208 InChI InChI=1S/C18H35N3O11/c1-4(22)14-11(26)10(25)8(21)17(30-14)31-15-5(19)2-6(20)16(13(15)28)32-18-12(27)9(24)7(23)3-29-18/h4-18,22-28H,2-3,19-21H2,1H3/p+2/t4?,5-,6+,7+,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18+/m0/s1 C18H37N3O11 2 Marvin 26.1 7 2026-09-22 +CPD-14208 InChIKey AMZLXMARJVOBPW-ZMIZJJJXSA-P Marvin 26.1 7 2026-09-22 +CPD-14209 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C20H43N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14209 InChI InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/p+3/t6?,7-,8+,9+,10+,11-,12-,13+,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H43N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14209 InChIKey BRZYSWJRSDMWLG-CAXSIQPQSA-Q Marvin 26.1 7 2026-09-22 +CPD-1421 SMILE Cc1ccccc1C C8H10 0 Marvin 26.1 7 2026-09-22 +CPD-1421 InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-22 +CPD-1421 InChIKey CTQNGGLPUBDAKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14210 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H]([C@@H](C)[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14210 InChI InChI=1S/C20H41N5O9/c1-6(21)14-11(27)10(26)9(24)18(32-14)33-15-7(22)4-8(23)16(12(15)28)34-19-13(29)17(25-3)20(2,30)5-31-19/h6-19,25-30H,4-5,21-24H2,1-3H3/p+5/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14210 InChIKey WYJSPPYVEJPMJA-DJWUNRQOSA-S Marvin 26.1 7 2026-09-22 +CPD-14211 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14211 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9-,10+,11-,12+,13+,14-,15-,16+,17-,18-,19-,20+/m1/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14211 InChIKey XUFIWSHGXVLULG-IDLVJFIQSA-S Marvin 26.1 7 2026-09-22 +CPD-14212 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@@H](CC[C@H]3[NH3+])[C@H](C)[NH3+])[C@@H]2O)OC[C@]1(C)O C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14212 InChI InChI=1S/C20H41N5O7/c1-8(21)12-5-4-9(22)18(30-12)31-15-10(23)6-11(24)16(13(15)26)32-19-14(27)17(25-3)20(2,28)7-29-19/h8-19,25-28H,4-7,21-24H2,1-3H3/p+5/t8-,9+,10-,11+,12-,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14212 InChIKey XUFIWSHGXVLULG-BSBKYKEKSA-S Marvin 26.1 7 2026-09-22 +CPD-14213 SMILE C[NH2+][C@H](C)[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14213 InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5/t9-,10-,11+,12-,13+,14+,15-,16-,17+,18-,19-,20-,21+/m1/s1 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14213 InChIKey CEAZRRDELHUEMR-CAMVTXANSA-S Marvin 26.1 7 2026-09-22 +CPD-14214 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)OC[C@]1(C)O C19H41N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14214 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-18(13(28)16(19)23-2)33-15-7(21)3-6(20)14(12(15)27)32-17-9(22)11(26)10(25)8(4-24)31-17/h6-18,23-29H,3-5,20-22H2,1-2H3/p+3/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H41N4O10 3 Marvin 26.1 7 2026-09-22 +CPD-14214 InChIKey HFLKNINDVFJPQT-ZFAMMYHGSA-Q Marvin 26.1 7 2026-09-22 +CPD-14215 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14215 InChI InChI=1S/C19H39N5O9/c1-19(29)5-30-18(13(28)16(19)24-2)33-15-7(22)3-6(21)14(12(15)27)32-17-9(23)11(26)10(25)8(4-20)31-17/h6-18,24-29H,3-5,20-23H2,1-2H3/p+5/t6-,7+,8+,9+,10+,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O9 5 Marvin 26.1 7 2026-09-22 +CPD-14215 InChIKey YQGZDAPJXRYYLX-ZFAMMYHGSA-S Marvin 26.1 7 2026-09-22 +CPD-14216 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H44N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14216 InChI InChI=1S/C19H39N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h8-18,24-27H,3-7,20-23H2,1-2H3/p+5/t8-,9+,10-,11+,12-,13+,14+,15-,16+,17+,18+,19-/m0/s1 C19H44N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-14216 InChIKey VEGXETMJINRLTH-BOZYPMBZSA-S Marvin 26.1 7 2026-09-22 +CPD-14217 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C19H42N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14217 InChI InChI=1S/C19H38N4O10/c1-19(29)5-30-17(13(28)16(19)23-2)32-14-6(21)3-7(22)15(12(14)27)33-18-11(26)10(25)9(24)8(4-20)31-18/h6-18,23-29H,3-5,20-22H2,1-2H3/p+4/t6-,7+,8-,9-,10+,11-,12-,13-,14+,15-,16-,17-,18-,19+/m1/s1 C19H42N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14217 InChIKey RHRAMPXHWHSKQB-GGEUKFTFSA-R Marvin 26.1 7 2026-09-22 +CPD-14218 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C(C)[NH3+])[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)OC[C@]1(C)O C20H44N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14218 InChI InChI=1S/C20H40N4O10/c1-6(21)14-10(26)9(25)11(27)19(32-14)34-16-8(23)4-7(22)15(12(16)28)33-18-13(29)17(24-3)20(2,30)5-31-18/h6-19,24-30H,4-5,21-23H2,1-3H3/p+4/t6?,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17-,18-,19-,20+/m1/s1 C20H44N4O10 4 Marvin 26.1 7 2026-09-22 +CPD-14218 InChIKey ABCLPPNEPBAKRL-YVAQTOMNSA-R Marvin 26.1 7 2026-09-22 +CPD-14219 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C13H32N4O7 4 Marvin 26.1 7 2026-09-22 +CPD-14219 InChI InChI=1S/C13H28N4O7/c1-17-6-10(21)8(19)4(15)12(11(6)22)24-13-5(16)9(20)7(18)3(2-14)23-13/h3-13,17-22H,2,14-16H2,1H3/p+4/t3-,4+,5-,6+,7-,8+,9-,10+,11-,12-,13-/m1/s1 C13H32N4O7 4 Marvin 26.1 7 2026-09-22 +CPD-14219 InChIKey BYPFOZNNHPOWJK-IXMAVWSQSA-R Marvin 26.1 7 2026-09-22 +CPD-1422 SMILE Cc1ccc(C)cc1 C8H10 0 Marvin 26.1 7 2026-09-22 +CPD-1422 InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-22 +CPD-1422 InChIKey URLKBWYHVLBVBO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14220 SMILE CCCCCCCCCCCCCCCCCC=C C19H38 0 Marvin 26.1 7 2026-09-22 +CPD-14220 InChI InChI=1S/C19H38/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3H,1,4-19H2,2H3 C19H38 0 Marvin 26.1 7 2026-09-22 +CPD-14220 InChIKey NHLUYCJZUXOUBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14221 SMILE CC(C)CCCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-22 +CPD-14221 InChI InChI=1S/C20H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)3/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-22 +CPD-14221 InChIKey MIFZKKJXDFCYRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14222 SMILE CCC(C)CCCCCCCCCCCCCCC=C C20H40 0 Marvin 26.1 7 2026-09-22 +CPD-14222 InChI InChI=1S/C20H40/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(3)5-2/h4,20H,1,5-19H2,2-3H3 C20H40 0 Marvin 26.1 7 2026-09-22 +CPD-14222 InChIKey NRDJNVMOHMXHHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14223 SMILE CCCCCCCCCCCCCCCC=C C17H34 0 Marvin 26.1 7 2026-09-22 +CPD-14223 InChI InChI=1S/C17H34/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3H,1,4-17H2,2H3 C17H34 0 Marvin 26.1 7 2026-09-22 +CPD-14223 InChIKey ADOBXTDBFNCOBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14225 SMILE [NH3+]C[C@@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-14225 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-14225 InChIKey YSMODUONRAFBET-WHFBIAKZSA-O Marvin 26.1 7 2026-09-22 +CPD-14226 SMILE [NH3+]C[C@H](O)CC[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-14226 InChI InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-14226 InChIKey YSMODUONRAFBET-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +CPD-14227 SMILE CCCCCCCCCCCCCC=C C15H30 0 Marvin 26.1 7 2026-09-22 +CPD-14227 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3H,1,4-15H2,2H3 C15H30 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C73H121N3O16P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-87-93(83,84)92-94(85,86)91-73-68(76-64(16)80)71(66(61(13)88-73)74-62(14)78)90-72-67(75-63(15)79)70(82)69(81)65(49-77)89-72/h27,29,31,33,35,37,39,41,43,45,47,61,65-73,77,81-82H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-4/b51-29+,52-31+,53-33+,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,65-,66-,67-,68-,69+,70-,71+,72-,73-/m1/s1 C73H117N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14256 InChIKey XKBQJSBUHZIVDD-SKYXNNIUSA-J Marvin 26.1 7 2026-09-22 +CPD-14257 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-22 +CPD-14257 InChI InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-5/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1 C81H129N4O21P2 -5 Marvin 26.1 7 2026-09-22 +CPD-14257 InChIKey YKMPJLRXZZMPEK-PTNPFIJJSA-I Marvin 26.1 7 2026-09-22 +CPD-14258 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-22 +CPD-14258 InChI InChI=1S/C105H173N7O36P2/c1-58(2)31-21-32-59(3)33-22-34-60(4)35-23-36-61(5)37-24-38-62(6)39-25-40-63(7)41-26-42-64(8)43-27-44-65(9)45-28-46-66(10)47-29-48-67(11)49-30-50-68(12)51-52-135-149(131,132)148-150(133,134)147-105-88(112-76(20)124)99(82(69(13)136-105)106-70(14)118)146-104-87(111-75(19)123)94(130)98(81(57-117)141-104)145-103-86(110-74(18)122)93(129)97(80(56-116)140-103)144-102-85(109-73(17)121)92(128)96(79(55-115)139-102)143-101-84(108-72(16)120)91(127)95(78(54-114)138-101)142-100-83(107-71(15)119)90(126)89(125)77(53-113)137-100/h31,33,35,37,39,41,43,45,47,49,51,69,77-105,113-117,125-130H,21-30,32,34,36,38,40,42,44,46,48,50,52-57H2,1-20H3,(H,106,118)(H,107,119)(H,108,120)(H,109,121)(H,110,122)(H,111,123)(H,112,124)(H,131,132)(H,133,134)/p-8/b59-33+,60-35+,61-37+,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-/t69-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100+,101-,102+,103-,104-,105-/m1/s1 C105H165N7O36P2 -8 Marvin 26.1 7 2026-09-22 +CPD-14258 InChIKey YGYQMWIRLGPSQQ-BRXZKMRRSA-F Marvin 26.1 7 2026-09-22 +CPD-14259 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1N=C(C)O C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-22 +CPD-14259 InChI InChI=1S/C111H183N7O41P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)51-52-144-160(140,141)159-161(142,143)158-110-89(117-76(19)130)103(84(70(13)145-110)112-71(14)125)156-108-88(116-75(18)129)96(137)100(81(56-122)150-108)153-106-86(114-73(16)127)94(135)101(82(57-123)148-106)154-109-90(118-77(20)131)104(157-111-98(139)97(138)92(133)79(54-120)147-111)102(83(58-124)151-109)155-107-87(115-74(17)128)95(136)99(80(55-121)149-107)152-105-85(113-72(15)126)93(134)91(132)78(53-119)146-105/h31,33,35,37,39,41,43,45,47,49,51,70,78-111,119-124,132-139H,21-30,32,34,36,38,40,42,44,46,48,50,52-58H2,1-20H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,129)(H,117,130)(H,118,131)(H,140,141)(H,142,143)/p-8/b60-33+,61-35+,62-37+,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-51-/t70-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97+,98-,99+,100+,101+,102+,103+,104-,105+,106-,107-,108-,109+,110-,111+/m1/s1 C111H175N7O41P2 -8 Marvin 26.1 7 2026-09-22 +CPD-14259 InChIKey UNWLHBGOABGYBQ-DZBHWJKISA-F Marvin 26.1 7 2026-09-22 +CPD-14260 SMILE CCCCCCCC\C=C\CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14260 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9+ C18H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14260 InChIKey ZQPPMHVWECSIRJ-MDZDMXLPSA-M Marvin 26.1 7 2026-09-22 +CPD-14261 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC=C(C)C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14261 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-27(6)16-12-15-25(2)3)24-22-29(8)18-13-17-28(7)20-21-30(9)26(4)5/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-19+,28-17+ C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14261 InChIKey FJYZTSTYDFHWJY-PFRWBQKDSA-N Marvin 26.1 7 2026-09-22 +CPD-14262 SMILE CC(CC\C=C(/C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C32H54 0 Marvin 26.1 7 2026-09-22 +CPD-14262 InChI InChI=1S/C32H54/c1-12-32(11,23-14-17-28(7)19-21-31(10)26(4)5)24-22-29(8)16-13-15-27(6)18-20-30(9)25(2)3/h12,15,17,22,24,29-31H,1-2,4,13-14,16,18-21,23H2,3,5-11H3/b24-22+,27-15+,28-17+ C32H54 0 Marvin 26.1 7 2026-09-22 +CPD-14262 InChIKey YIERDWVPDSIPLW-PTFXNVDKSA-N Marvin 26.1 7 2026-09-22 +CPD-14263 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)C(C)=C C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14263 InChI InChI=1S/C31H52/c1-25(2)15-12-18-29(7)21-13-19-27(5)16-10-11-17-28(6)20-14-22-30(8)23-24-31(9)26(3)4/h15-17,21-22,31H,3,10-14,18-20,23-24H2,1-2,4-9H3/b27-16-,28-17+,29-21+,30-22- C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14263 InChIKey ANCCRFGXJYBRIW-HONCBSOGSA-N Marvin 26.1 7 2026-09-22 +CPD-14264 SMILE CC(CC\C(C)=C/CC\C(C)=C\CC\C=C(\C)CC\C=C(/C)CCC(C)C(C)=C)C(C)=C C32H54 0 Marvin 26.1 7 2026-09-22 +CPD-14264 InChI InChI=1S/C32H54/c1-25(2)31(9)23-21-29(7)19-13-17-27(5)15-11-12-16-28(6)18-14-20-30(8)22-24-32(10)26(3)4/h15-16,19-20,31-32H,1,3,11-14,17-18,21-24H2,2,4-10H3/b27-15-,28-16+,29-19+,30-20- C32H54 0 Marvin 26.1 7 2026-09-22 +CPD-14264 InChIKey LYHFPFHWBXEUPX-UUAIHUMISA-N Marvin 26.1 7 2026-09-22 +CPD-14266 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCC C23H46 0 Marvin 26.1 7 2026-09-22 +CPD-14266 InChI InChI=1S/C23H46/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h17,19H,3-16,18,20-23H2,1-2H3/b19-17- C23H46 0 Marvin 26.1 7 2026-09-22 +CPD-14266 InChIKey IGOWHGRNPLFNDJ-ZPHPHTNESA-N Marvin 26.1 7 2026-09-22 +CPD-14267 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC=O C24H46O 0 Marvin 26.1 7 2026-09-22 +CPD-14267 InChI InChI=1S/C24H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25/h9-10,24H,2-8,11-23H2,1H3/b10-9- C24H46O 0 Marvin 26.1 7 2026-09-22 +CPD-14267 InChIKey FOJRCTPWZIJOIP-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +CPD-14268 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC([O-])=O C24H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14268 InChI InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9- C24H45O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14268 InChIKey GWHCXVQVJPWHRF-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-14269 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14269 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,32-34,38-40,44,55-56H,4-10,13-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14269 InChIKey QHZAQVTVYPHLKK-YVBAAGQKSA-I Marvin 26.1 7 2026-09-22 +CPD-14270 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-14270 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32(33)34-31-29-27-25-23-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-14270 InChIKey GFFYHZLIDINABP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14271 SMILE CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14271 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-28,30,34-36,40,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14271 InChIKey FYBVHNZJDVUVLJ-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +CPD-14273 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14273 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-32,34,38-40,44,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14273 InChIKey JJSJTIWFKNSCHC-JBKAVQFISA-I Marvin 26.1 7 2026-09-22 +CPD-14274 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14274 InChI InChI=1S/C47H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-34,36,40-42,46,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14274 InChIKey VOMUIFOBQMYJPJ-CPIGOPAHSA-I Marvin 26.1 7 2026-09-22 +CPD-14275 SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14275 InChI InChI=1S/C41H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h27-30,34-36,40,49,52-53H,4-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/t29-,30-,34-,35-,36+,40-/m1/s1 C41H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14275 InChIKey KNSVYMFEJLUJST-AFMYZWIISA-I Marvin 26.1 7 2026-09-22 +CPD-14276 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14276 InChI InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h29-32,36-38,42,51,54-55H,4-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t31-,32-,36-,37-,38+,42-/m1/s1 C43H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14276 InChIKey VNJQSRVXTRJVAZ-ZUIQSSPPSA-I Marvin 26.1 7 2026-09-22 +CPD-14277 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14277 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14277 InChIKey QIBKBVRVOFIKLN-YSOWJFSKSA-I Marvin 26.1 7 2026-09-22 +CPD-14278 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14278 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36-,40-,41-,42+,46-/m1/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14278 InChIKey GBMJOTOUUWGTIA-CSLACTSSSA-I Marvin 26.1 7 2026-09-22 +CPD-14280 SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14280 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14280 InChIKey ROOFWBIMBMJYGA-DSAUMYHJSA-I Marvin 26.1 7 2026-09-22 +CPD-14281 SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14281 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h22-23,30-32,36-38,42,53-54H,4-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14281 InChIKey KRTIFNFQCJTGMV-DYAVHEMFSA-I Marvin 26.1 7 2026-09-22 +CPD-14282 SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14282 InChI InChI=1S/C45H80N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h24-25,32-34,38-40,44,55-56H,4-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H75N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14282 InChIKey UVJKZCSQLMWPMV-LQJAWXTISA-I Marvin 26.1 7 2026-09-22 +CPD-14283 SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14283 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b27-26+/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14283 InChIKey GGUUXBBWTGIIGE-KESUDTCVSA-I Marvin 26.1 7 2026-09-22 +CPD-14289 SMILE CC(CCC(C)C(=C)CCC(C)C(C)=C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C33H56 0 Marvin 26.1 7 2026-09-22 +CPD-14289 InChI InChI=1S/C33H56/c1-13-33(12,23-14-15-27(6)16-18-29(8)25(2)3)24-22-28(7)17-19-31(10)32(11)21-20-30(9)26(4)5/h13,15,22,24,28-31H,1-2,4,11,14,16-21,23H2,3,5-10,12H3/b24-22+,27-15+ C33H56 0 Marvin 26.1 7 2026-09-22 +CPD-14289 InChIKey GUAPAZWRZCOQGT-JQUYWNEBSA-N Marvin 26.1 7 2026-09-22 +CPD-14291 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14291 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36?,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14291 InChIKey ZDRKXADSROCWCG-LURPFOQRSA-I Marvin 26.1 7 2026-09-22 +CPD-14292 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC([O-])=O C22H41O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14292 InChI InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/p-1/b10-9- C22H41O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14292 InChIKey DPUOLQHDNGRHBS-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-14293 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14293 InChI InChI=1S/C43H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,30-32,36-38,42,53-54H,4-10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14293 InChIKey OWGHRDKRIGXBJM-SPZFTOIUSA-I Marvin 26.1 7 2026-09-22 +CPD-14295 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14295 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66+,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14295 InChIKey ZFCXXZJITFLNKV-BRIMUYPFSA-J Marvin 26.1 7 2026-09-22 +CPD-14296 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14296 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-75-67(79-63(15)83)74(66(61(13)94-75)78-62(14)82)98-77-72(88)70(86)73(65(49-81)96-77)97-76-71(87)69(85)68(84)64(48-80)95-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73+,74+,75-,76-,77-/m1/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14296 InChIKey YLBMEMMUCQFJPH-QOXIPRKZSA-J Marvin 26.1 7 2026-09-22 +CPD-14297 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1N=C(C)[O-] C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14297 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-70-65(73-62(15)76)69(64(60(13)85-70)72-61(14)75)87-71-68(79)67(78)66(77)63(48-74)86-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32+,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63-,64-,65-,66-,67+,68-,69+,70-,71-/m1/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14297 InChIKey ZFCXXZJITFLNKV-HJVXFRPISA-J Marvin 26.1 7 2026-09-22 +CPD-14298 SMILE [O-]C(=O)C(=O)\C=C\CC(=O)c1ccccc1 C12H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14298 InChI InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+ C12H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14298 InChIKey QPGAZPBFRAAJBD-XBXARRHUSA-M Marvin 26.1 7 2026-09-22 +CPD-143 SMILE [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O C3H5N3O9 0 Marvin 26.1 7 2026-09-22 +CPD-143 InChI InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2 C3H5N3O9 0 Marvin 26.1 7 2026-09-22 +CPD-143 InChIKey SNIOPGDIGTZGOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14300 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14300 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-28,30,34-36,40,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14300 InChIKey ASKKPQKSCFYPPP-FVLDFCIYSA-I Marvin 26.1 7 2026-09-22 +CPD-14301 SMILE CC1(C)[C@@H]2C[C@H](O)[C@@]1(C)C(=O)C2 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14301 InChI InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3/t6-,7+,10+/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-14301 InChIKey UNOCSJVDJYDPTN-FWWHASMVSA-N Marvin 26.1 7 2026-09-22 +CPD-14303 SMILE C[NH2+][C@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14303 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14303 InChIKey GDFAOVXKHJXLEI-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +CPD-14304 SMILE CC1(C)[C@H]2CC(=O)[C@]1(C)C(=O)C2 C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-14304 InChI InChI=1S/C10H14O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6H,4-5H2,1-3H3/t6-,10+ C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-14304 InChIKey PCEVUTCFZAQRKV-XGAOUMNUSA-N Marvin 26.1 7 2026-09-22 +CPD-14305 SMILE CC1=C(O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14305 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h7,11H,4-5H2,1-3H3,(H,12,13)/p-1/t7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14305 InChIKey URJCZGFYOSRITQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-14306 SMILE CC1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14306 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6?,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14306 InChIKey VRCGDJCVKWWRME-MLWJPKLSSA-M Marvin 26.1 7 2026-09-22 +CPD-14307 SMILE C[C@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14307 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7-/m0/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14307 InChIKey VRCGDJCVKWWRME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-14308 SMILE C[C@@H]1C(=O)C[C@@H](CC([O-])=O)C1(C)C C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14308 InChI InChI=1S/C10H16O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+/m1/s1 C10H15O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14308 InChIKey VRCGDJCVKWWRME-RQJHMYQMSA-M Marvin 26.1 7 2026-09-22 +CPD-14310 SMILE C[C@H](CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=CCC(C)=CC1 C35H56 0 Marvin 26.1 7 2026-09-22 +CPD-14310 InChI InChI=1S/C35H56/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-34(8)35-26-24-33(7)25-27-35/h14,16,18,20,22,24,27,34H,9-13,15,17,19,21,23,25-26H2,1-8H3/b29-16+,30-18+,31-20+,32-22+/t34-/m1/s1 C35H56 0 Marvin 26.1 7 2026-09-22 +CPD-14310 InChIKey JNKLTDAEXGOBGE-NLSUEFBUSA-N Marvin 26.1 7 2026-09-22 +CPD-14311 SMILE C[C@H](CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)C1=CCC(C)=CC1 C35H58O 0 Marvin 26.1 7 2026-09-22 +CPD-14311 InChI InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30+,32+,33-,34+,35-/m1/s1 C35H58O 0 Marvin 26.1 7 2026-09-22 +CPD-14311 InChIKey XKBZJGQFALBSTF-ZCSSEQLUSA-N Marvin 26.1 7 2026-09-22 +CPD-14312 SMILE CC(C)C1=CCC2=C(CC[C@H]3C(C)(C)CCC[C@]23C)C1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-14312 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,14,18H,6,8-13H2,1-5H3/t18-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-14312 InChIKey BGVUIJDZTQIJIO-AZUAARDMSA-N Marvin 26.1 7 2026-09-22 +CPD-14317 SMILE CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC C32H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-14317 InChI InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3 C32H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-14317 InChIKey PXDJXZJSCPSGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14318 SMILE [O-]C1=NC(=C\C1=C1/C([O-])=[NH+]c2ccccc12)c1c[nH]c2ccccc12 C20H12N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14318 InChI InChI=1S/C20H13N3O2/c24-19-13(18-12-6-2-4-8-16(12)22-20(18)25)9-17(23-19)14-10-21-15-7-3-1-5-11(14)15/h1-10,21H,(H,22,25)(H,23,24)/p-1/b18-13+ C20H12N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14318 InChIKey OJUJNNKCVPCATE-QGOAFFKASA-M Marvin 26.1 7 2026-09-22 +CPD-14319 SMILE Oc1ccc2[nH]cc(-c3cc(c([nH]3)C([O-])=O)-c3c[nH]c4ccccc34)c2c1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14319 InChI InChI=1S/C21H15N3O3/c25-11-5-6-18-13(7-11)16(10-23-18)19-8-14(20(24-19)21(26)27)15-9-22-17-4-2-1-3-12(15)17/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14319 InChIKey HNIIMOJBRIPGHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14320 SMILE [O-]C(=O)c1[nH]c(cc1-c1c[nH]c2ccccc12)-c1c[nH]c2ccccc12 C21H14N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14320 InChI InChI=1S/C21H15N3O2/c25-21(26)20-14(15-10-22-17-7-3-1-5-12(15)17)9-19(24-20)16-11-23-18-8-4-2-6-13(16)18/h1-11,22-24H,(H,25,26)/p-1 C21H14N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14320 InChIKey SFLGFRJGKHRRID-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14321 SMILE Oc1ccc2[nH]cc(C3=NC(=O)C(=C3)c3c[nH]c4ccccc34)c2c1 C20H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-14321 InChI InChI=1S/C20H13N3O2/c24-11-5-6-18-13(7-11)16(10-22-18)19-8-14(20(25)23-19)15-9-21-17-4-2-1-3-12(15)17/h1-10,21-22,24H C20H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-14321 InChIKey AEUPUFUMWGIQGG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14322 SMILE O=C1N=C(C=C1c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 C20H13N3O 0 Marvin 26.1 7 2026-09-22 +CPD-14322 InChI InChI=1S/C20H13N3O/c24-20-14(15-10-21-17-7-3-1-5-12(15)17)9-19(23-20)16-11-22-18-8-4-2-6-13(16)18/h1-11,21-22H C20H13N3O 0 Marvin 26.1 7 2026-09-22 +CPD-14322 InChIKey FJERIADMHRRYAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14323 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccccc12 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14323 InChI InChI=1S/C21H15N3O3/c25-20-18(12-6-2-4-8-16(12)24-20)13-9-17(23-19(13)21(26)27)14-10-22-15-7-3-1-5-11(14)15/h1-10,22-25H,(H,26,27)/p-1 C21H14N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14323 InChIKey YNGCGCMGWQFYIK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14324 SMILE Oc1[nH]c2ccccc2c1-c1cc([nH]c1C([O-])=O)-c1c[nH]c2ccc(O)cc12 C21H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14324 InChI InChI=1S/C21H15N3O4/c25-10-5-6-15-12(7-10)14(9-22-15)17-8-13(19(23-17)21(27)28)18-11-3-1-2-4-16(11)24-20(18)26/h1-9,22-26H,(H,27,28)/p-1 C21H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14324 InChIKey AVEFAUDTSHGJQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14325 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14325 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14325 InChIKey XFTRTWQBIOMVPK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14328 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14328 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14328 InChIKey QPRQNCDEPWLQRO-GQSKFBJNSA-N Marvin 26.1 7 2026-09-22 +CPD-14329 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C\C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14329 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14329 InChIKey QPRQNCDEPWLQRO-NIKQCJNBSA-N Marvin 26.1 7 2026-09-22 +CPD-14330 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)C=CCC1(C)C)=C\C=O C20H26O 0 Marvin 26.1 7 2026-09-22 +CPD-14330 InChI InChI=1S/C20H26O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,15H,14H2,1-5H3/b9-6-,12-11+,16-8+,17-13+ C20H26O 0 Marvin 26.1 7 2026-09-22 +CPD-14330 InChIKey QHNVWXUULMZJKD-IOUUIBBYSA-N Marvin 26.1 7 2026-09-22 +CPD-14331 SMILE C[C@@H]1CCC(C)(C)C(\C=C\C(\C)=C\C=C/C(/C)=C/C=O)=C1C C21H30O 0 Marvin 26.1 7 2026-09-22 +CPD-14331 InChI InChI=1S/C21H30O/c1-16(8-7-9-17(2)13-15-22)10-11-20-19(4)18(3)12-14-21(20,5)6/h7-11,13,15,18H,12,14H2,1-6H3/b9-7-,11-10+,16-8+,17-13+/t18-/m1/s1 C21H30O 0 Marvin 26.1 7 2026-09-22 +CPD-14331 InChIKey CQQHREZJJCEPAW-BPYOLVTBSA-N Marvin 26.1 7 2026-09-22 +CPD-14332 SMILE CC(C)=CCOP([O-])([O-])=O C5H9O4P -2 Marvin 26.1 7 2026-09-22 +CPD-14332 InChI InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/p-2 C5H9O4P -2 Marvin 26.1 7 2026-09-22 +CPD-14332 InChIKey MQCJHQBRIPSIKA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14334 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14334 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14334 InChIKey QPRQNCDEPWLQRO-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-22 +CPD-14335 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=O C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14335 InChI InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-14335 InChIKey QPRQNCDEPWLQRO-IRVDFSNZSA-N Marvin 26.1 7 2026-09-22 +CPD-14337 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14337 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14337 InChIKey OBODKGDXEIUEIH-ZCEAMUHZSA-N Marvin 26.1 7 2026-09-22 +CPD-14338 SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14338 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6+,10-9+,15-7+,16-11+/t18-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14338 InChIKey OBODKGDXEIUEIH-IRVDFSNZSA-N Marvin 26.1 7 2026-09-22 +CPD-14339 SMILE C\C(=C/CO)\C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14339 InChI InChI=1S/C20H30O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-11,18,21-22H,12-14H2,1-5H3/b8-6-,10-9+,15-7+,16-11+/t18-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-14339 InChIKey OBODKGDXEIUEIH-NIKQCJNBSA-N Marvin 26.1 7 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InChI=1S/C33H38O15/c1-11(34)23-29(41)30(44-4)17-7-15-5-14-6-16(35)8-18(36)24(14)28(40)25(15)32(43)33(17,31(23)42)48-22-10-20(27(39)13(3)46-22)47-21-9-19(37)26(38)12(2)45-21/h5-6,8,12-13,17,19-22,26-27,30,35-41H,7,9-10H2,1-4H3/p-1/t12-,13-,17+,19-,20-,21+,22+,26+,27-,30+,33-/m1/s1 C33H37O15 -1 Marvin 26.1 7 2026-09-22 +CPD-14347 InChIKey FANJWAKCIVIYMP-JYVXNHNOSA-M Marvin 26.1 7 2026-09-22 +CPD-14348 SMILE CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@@H](C)O4)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1[O-] C40H49O18 -1 Marvin 26.1 7 2026-09-22 +CPD-14348 InChI InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 C40H49O18 -1 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2026-09-22 +CPD-14400 InChI InChI=1S/C18H20O3/c1-11-12(2)18(14-5-9-16(20)10-6-14)21-17(11)13-3-7-15(19)8-4-13/h3-12,17-20H,1-2H3/t11-,12+,17-,18-/m1/s1 C18H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-14400 InChIKey PIBJADPEZQHMQS-FVEFGIFQSA-N Marvin 26.1 7 2026-09-22 +CPD-14401 SMILE C[C@H]1[C@@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-14401 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17+,18+/m0/s1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-14401 InChIKey HKSHEXWQPGOEAT-ZKINDDDQSA-N Marvin 26.1 7 2026-09-22 +CPD-14402 SMILE C[C@@H]1[C@H](C)[C@@H](O[C@H]1c1ccc(O)cc1)c1ccc(O)c(O)c1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-14402 InChI InChI=1S/C18H20O4/c1-10-11(2)18(13-5-8-15(20)16(21)9-13)22-17(10)12-3-6-14(19)7-4-12/h3-11,17-21H,1-2H3/t10-,11+,17-,18-/m1/s1 C18H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-14402 InChIKey HKSHEXWQPGOEAT-OODIPLFNSA-N Marvin 26.1 7 2026-09-22 +CPD-14404 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14404 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14404 InChIKey DJFXNRBQUUFIOS-DDQUOPDJSA-I Marvin 26.1 7 2026-09-22 +CPD-14405 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14405 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4-7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14405 InChIKey GFVFSXUAKLZOGC-NULWUIHISA-I Marvin 26.1 7 2026-09-22 +CPD-14406 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14406 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4-7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14406 InChIKey WQDZFNIBNFNRLF-XBLGNFGOSA-I Marvin 26.1 7 2026-09-22 +CPD-14407 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14407 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,14-15,28-30,34-36,40,51-52H,4-7,10,13,16-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14407 InChIKey FJWJALRUNNZIBB-DDQUOPDJSA-I Marvin 26.1 7 2026-09-22 +CPD-14415 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=O)C([O-])=O C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-14415 InChI InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/p-1/t5-,6-/m0/s1 C10H18N5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-14415 InChIKey QCGCETFHYOEVAI-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +CPD-14416 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-22 +CPD-14416 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-22 +CPD-14416 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-22 +CPD-14417 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C34H51N16O16 -7 Marvin 26.1 7 2026-09-22 +CPD-14417 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-22 +CPD-14417 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-22 +CPD-14419 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14419 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-30,34-36,40,49,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14419 InChIKey AUKMTTJFPKEFDQ-IVICTRQZSA-I Marvin 26.1 7 2026-09-22 +CPD-14420 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14420 InChI InChI=1S/C41H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,20-21,28-30,34-36,40,51-52H,4,7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b6-5-,9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14420 InChIKey YJKOIKYLHSMLHC-ATRRWJJYSA-I Marvin 26.1 7 2026-09-22 +CPD-14422 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14422 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,27-28,30,34-36,40,52-53H,4,7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14422 InChIKey DFYFQQXXTCLFNG-UBQHHBPXSA-I Marvin 26.1 7 2026-09-22 +CPD-14423 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14423 InChI InChI=1S/C43H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14423 InChIKey SLYKKQSPRFJDAF-HVGANWHPSA-I Marvin 26.1 7 2026-09-22 +CPD-14424 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14424 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4,7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14424 InChIKey KIDYDCLNVXONEF-PYBSMVOOSA-I Marvin 26.1 7 2026-09-22 +CPD-14425 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14425 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4,7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14425 InChIKey HGVXUTAEZALTIG-HKHRKLHHSA-I Marvin 26.1 7 2026-09-22 +CPD-14426 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14426 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14426 InChIKey NDRVWKXEWNMEEO-HVGANWHPSA-I Marvin 26.1 7 2026-09-22 +CPD-14427 SMILE Oc1ccc2C=CC(=O)Oc2c1O C9H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-14427 InChI InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H C9H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-14427 InChIKey ATEFPOUAMCWAQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14428 SMILE OC[C@H]1O[C@@H](Oc2c(O)ccc3C=CC(=O)Oc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14428 InChI InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14428 InChIKey MMPBHSBVPREJQC-GCJOFGIHSA-N Marvin 26.1 7 2026-09-22 +CPD-14429 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=O)C=Cc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14429 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14429 InChIKey WNBCMONIPIJTSB-TVKJYDDYSA-N Marvin 26.1 7 2026-09-22 +CPD-14430 SMILE COc1c(O)ccc2C=CC(=O)Oc12 C10H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-14430 InChI InChI=1S/C10H8O4/c1-13-10-7(11)4-2-6-3-5-8(12)14-9(6)10/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-14430 InChIKey HAQWEMHXSIRYBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14431 SMILE OC[C@H]1O[C@@H](OC2=CC(=O)Oc3c(O)cccc23)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14431 InChI InChI=1S/C15H16O9/c16-5-9-11(19)12(20)13(21)15(23-9)22-8-4-10(18)24-14-6(8)2-1-3-7(14)17/h1-4,9,11-13,15-17,19-21H,5H2/t9-,11-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14431 InChIKey ZVNAIDGAINTZFZ-VWKSAYTASA-N Marvin 26.1 7 2026-09-22 +CPD-14432 SMILE CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14432 InChI InChI=1S/C28H48N7O17P3S/c1-4-5-6-7-8-19(37)56-12-11-30-18(36)9-10-31-26(40)23(39)28(2,3)14-49-55(46,47)52-54(44,45)48-13-17-22(51-53(41,42)43)21(38)27(50-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,38-39H,4-14H2,1-3H3,(H,30,36)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t17-,21-,22-,23+,27-/m1/s1 C28H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14432 InChIKey CHVYGJMBUXUTSX-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +CPD-14434 SMILE OC[C@H]1O[C@@H](OC2=Cc3cccc(O)c3OC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14434 InChI InChI=1S/C15H16O9/c16-5-9-10(18)11(19)12(20)15(23-9)22-8-4-6-2-1-3-7(17)13(6)24-14(8)21/h1-4,9-12,15-20H,5H2/t9-,10-,11+,12-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14434 InChIKey VCIMNIQSJCTEII-BJIWRROBSA-N Marvin 26.1 7 2026-09-22 +CPD-14435 SMILE C\C=C(\C([O-])=O)C(=O)C([O-])=O C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14435 InChI InChI=1S/C6H6O5/c1-2-3(5(8)9)4(7)6(10)11/h2H,1H3,(H,8,9)(H,10,11)/p-2/b3-2+ C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-14435 InChIKey JGVXXBLZLMUBPB-NSCUHMNNSA-L Marvin 26.1 7 2026-09-22 +CPD-14436 SMILE CC(O)=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N C12H17N5O5 -4 Marvin 26.1 7 2026-09-22 +CPD-14436 InChI InChI=1S/C12H21N5O5/c1-6(18)16-8(3-5-10(14)20)12(22)17-7(11(15)21)2-4-9(13)19/h7-8H,2-5H2,1H3,(H2,13,19)(H2,14,20)(H2,15,21)(H,16,18)(H,17,22)/p-4/t7-,8-/m0/s1 C12H17N5O5 -4 Marvin 26.1 7 2026-09-22 +CPD-14436 InChIKey KLQXKYZBJWERSF-YUMQZZPRSA-J Marvin 26.1 7 2026-09-22 +CPD-14437 SMILE CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C12H15N4O6 -5 Marvin 26.1 7 2026-09-22 +CPD-14437 InChI InChI=1S/C12H20N4O6/c1-6(17)15-7(2-4-9(13)18)11(20)16-8(12(21)22)3-5-10(14)19/h7-8H,2-5H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)(H,21,22)/p-5/t7-,8-/m0/s1 C12H15N4O6 -5 Marvin 26.1 7 2026-09-22 +CPD-14437 InChIKey KKQQDQHEOLWKFV-YUMQZZPRSA-I Marvin 26.1 7 2026-09-22 +CPD-14441 SMILE C\C=C\C(=O)C([O-])=O C5H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14441 InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3H,1H3,(H,7,8)/p-1/b3-2+ C5H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14441 InChIKey IWARWSDDJHGZOW-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +CPD-14442 SMILE CC(O)\C=C(/O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14442 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h2-3,6-7H,1H3,(H,8,9)/p-1/b4-2- C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14442 InChIKey WGHYUNJQQDIHSV-RQOWECAXSA-M Marvin 26.1 7 2026-09-22 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C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14455 InChI InChI=1S/C15H16O9/c16-5-10-11(18)12(19)13(20)15(24-10)23-9-3-6-1-2-7(17)4-8(6)22-14(9)21/h1-4,10-13,15-20H,5H2/t10-,11-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14455 InChIKey XLBKNDGYXFZZDS-ZHZXCYKASA-N Marvin 26.1 7 2026-09-22 +CPD-14456 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C C22H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-14456 InChI InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-14456 InChIKey VJFUPGQZSXIULQ-XIGJTORUSA-N Marvin 26.1 7 2026-09-22 +CPD-14457 SMILE C[C@@H](CO)N=C([O-])[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C19H22N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14457 InChI InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/p-1/t11-,13+,17+/m0/s1 C19H22N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14457 InChIKey WVVSZNPYNCNODU-XTQGRXLLSA-M Marvin 26.1 7 2026-09-22 +CPD-14458 SMILE CCN(CC)C(=O)[C@H]1C[NH+](C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 C20H26N3O 1 Marvin 26.1 7 2026-09-22 +CPD-14458 InChI InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/p+1/t14-,18-/m1/s1 C20H26N3O 1 Marvin 26.1 7 2026-09-22 +CPD-14458 InChIKey VAYOSLLFUXYJDT-RDTXWAMCSA-O Marvin 26.1 7 2026-09-22 +CPD-14459 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1\C=C(/C)C=O)c23 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14459 InChI InChI=1S/C16H18N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8-9,13,15,17-18H,7H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1 C16H19N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14459 InChIKey XFKPUSAZRRAPSC-HEESEWQSSA-O Marvin 26.1 7 2026-09-22 +CPD-14460 SMILE CC1=C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H17N2 1 Marvin 26.1 7 2026-09-22 +CPD-14460 InChI InChI=1S/C16H17N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8-9,13,15,17H,7H2,1-2H3/q+1/t13-,15-/m1/s1 C16H17N2 1 Marvin 26.1 7 2026-09-22 +CPD-14460 InChIKey CATKRDCRCIXECQ-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +CPD-14461 SMILE OC[C@H]1O[C@@H](Oc2cc3C=CC(=O)Oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14461 InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-14461 InChIKey XHCADAYNFIFUHF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-22 +CPD-14462 SMILE C[NH+]1C[C@@H](C[C@H]2[C@H]1CC1=CNc3cccc2c13)C([O-])=N[C@]1(C)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O C33H37N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-14462 InChI InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 C33H37N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-14462 InChIKey LUZRJRNZXALNLM-JGRZULCMSA-N Marvin 26.1 7 2026-09-22 +CPD-14463 SMILE Oc1ccc(cc1C[NH2+]CC([O-])=O)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14463 InChI InChI=1S/C10H11NO5/c12-8-2-1-6(10(15)16)3-7(8)4-11-5-9(13)14/h1-3,11-12H,4-5H2,(H,13,14)(H,15,16)/p-1 C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14463 InChIKey ZASGCNOMAYYQIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14464 SMILE C[C@@H]1C[C@H]2[C@@H](CC3=CNc4cccc2c34)[NH+](C)C1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +CPD-14464 InChI InChI=1S/C16H20N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8,10,13,15,17H,6-7,9H2,1-2H3/p+1/t10-,13-,15-/m1/s1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +CPD-14464 InChIKey VLMZMRDOMOGGFA-WDBKCZKBSA-O Marvin 26.1 7 2026-09-22 +CPD-14465 SMILE C[NH2+][C@@H]1Cc2c[nH]c3cccc([C@H]1CC(C)C=O)c23 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14465 InChI InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-5,8-10,13,15,17-18H,6-7H2,1-2H3/p+1/t10?,13-,15-/m1/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14465 InChIKey FZMIVISXXWRICN-SKNXHYNKSA-O Marvin 26.1 7 2026-09-22 +CPD-14466 SMILE CC1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)[N+](C)=C1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +CPD-14466 InChI InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1 C16H19N2 1 Marvin 26.1 7 2026-09-22 +CPD-14466 InChIKey FGVUDRMBAMEJCE-SKNXHYNKSA-N Marvin 26.1 7 2026-09-22 +CPD-14467 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1O)c34 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14467 InChI InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1 C16H21N2O 1 Marvin 26.1 7 2026-09-22 +CPD-14467 InChIKey JUXRVSRUBIFVKE-CIGJXOAISA-O Marvin 26.1 7 2026-09-22 +CPD-14468 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=CNc4cccc([C@H]2[C@H]1OC(C)=O)c34 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14468 InChI InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/p+1/t10-,15+,17+,18-/m0/s1 C18H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14468 InChIKey GJSSYQDXZLZOLR-IMKJFWDFSA-O Marvin 26.1 7 2026-09-22 +CPD-14469 SMILE C[C@H]1C[NH+](C)[C@@H]2CC3=C(Nc4cccc([C@H]2[C@H]1OC(C)=O)c34)C(C)(C)C=C C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14469 InChI InChI=1S/C23H30N2O2/c1-7-23(4,5)22-16-11-18-20(15-9-8-10-17(24-22)19(15)16)21(27-14(3)26)13(2)12-25(18)6/h7-10,13,18,20-21,24H,1,11-12H2,2-6H3/p+1/t13-,18+,20+,21-/m0/s1 C23H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14469 InChIKey OSICWVVWEXKSBD-LFAYTRTRSA-O Marvin 26.1 7 2026-09-22 +CPD-14471 SMILE CN1CC(C=O)=C[C@H]2[C@H]1CC1=CNc3cccc2c13 C16H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-14471 InChI InChI=1S/C16H16N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,9,13,15,17H,6,8H2,1H3/t13-,15-/m1/s1 C16H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-14471 InChIKey ZSVWAMUOHZSBLB-UKRRQHHQSA-N Marvin 26.1 7 2026-09-22 +CPD-14474 SMILE [NH3+][C@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14474 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14474 InChIKey UJOYFRCOTPUKAK-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD-14477 SMILE Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-14477 InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H C22H17ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-14477 InChIKey VNFPBHJOKIVQEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14478 SMILE CC(=O)O[C@H]1CC[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O9 0 Marvin 26.1 7 2026-09-22 +CPD-14478 InChI InChI=1S/C28H40O9/c1-13-20(34-15(3)29)10-11-28(9)22(13)24(33)19-12-21(35-16(4)30)14(2)23(27(19,7)8)25(36-17(5)31)26(28)37-18(6)32/h19-22,24-26,33H,1,10-12H2,2-9H3/t19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O9 0 Marvin 26.1 7 2026-09-22 +CPD-14478 InChIKey SCJZVZRWMAAWIK-IMWBZJKQSA-N Marvin 26.1 7 2026-09-22 +CPD-14479 SMILE CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)[C@@H]3C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C3(C)C)C1=C C28H40O10 0 Marvin 26.1 7 2026-09-22 +CPD-14479 InChI InChI=1S/C28H40O10/c1-12-20(36-15(4)30)11-21(33)28(9)22(12)24(34)18-10-19(35-14(3)29)13(2)23(27(18,7)8)25(37-16(5)31)26(28)38-17(6)32/h18-22,24-26,33-34H,1,10-11H2,2-9H3/t18-,19-,20-,21-,22-,24+,25+,26-,28+/m0/s1 C28H40O10 0 Marvin 26.1 7 2026-09-22 +CPD-14479 InChIKey VWTJGLYGEBYALH-LNLYLEBQSA-N Marvin 26.1 7 2026-09-22 +CPD-14483 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14483 InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 C30H45O4 -1 Marvin 26.1 7 2026-09-22 +CPD-14483 InChIKey MPDGHEJMBKOTSU-VOPRYAMFSA-M Marvin 26.1 7 2026-09-22 +CPD-14485 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)[C@@H]2C1)C=O C30H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-14485 InChI InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22?,23-,24?,26-,27+,28-,29+,30+/m0/s1 C30H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-14485 InChIKey OTKNPGBTQXVJNH-DFRAZXLMSA-N Marvin 26.1 7 2026-09-22 +CPD-14486 SMILE CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2CC=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14486 InChI InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21?,22?,23-,26+,27-,28-,29+,30+/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14486 InChIKey JZFSMVXQUWRSIW-YHSIJDKQSA-M Marvin 26.1 7 2026-09-22 +CPD-14488 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14488 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14488 InChIKey AEMOLEFTQBMNLQ-WAXACMCWSA-M Marvin 26.1 7 2026-09-22 +CPD-14490 SMILE O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14490 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14490 InChIKey AEMOLEFTQBMNLQ-BYHBOUFCSA-M Marvin 26.1 7 2026-09-22 +CPD-14491 SMILE CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-14491 InChI InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-14491 InChIKey FVWJYYTZTCVBKE-ROUWMTJPSA-N Marvin 26.1 7 2026-09-22 +CPD-14492 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C=O C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-14492 InChI InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-14492 InChIKey FELCJAPFJOPHSD-ROUWMTJPSA-N Marvin 26.1 7 2026-09-22 +CPD-14493 SMILE CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14493 InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/p-1/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14493 InChIKey QGJZLNKBHJESQX-FZFNOLFKSA-M Marvin 26.1 7 2026-09-22 +CPD-14494 SMILE C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-14494 InChI 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-1 Marvin 26.1 7 2026-09-22 +CPD-14537 InChI InChI=1S/C17H14Cl2O7/c1-6-12(18)15(22)11(16(23)13(6)19)14(21)10-8(17(24)26-3)4-7(20)5-9(10)25-2/h4-5,20,22-23H,1-3H3/p-1 C17H13Cl2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14537 InChIKey AXIPUIQLQUNOCF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14538 SMILE COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C([O-])=O C17H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-14538 InChI InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)/p-1 C17H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-14538 InChIKey XOKVHFNTYHPEHN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14540 SMILE CCCC1COC(Cn2cncn2)(O1)c1ccc(Cl)cc1Cl C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-14540 InChI InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 C15H17Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-14540 InChIKey STJLVHWMYQXCPB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14541 SMILE 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0 Marvin 26.1 7 2026-09-22 +CPD-14658 InChIKey DLRIUVHQJRZTMZ-CQMYTRALSA-N Marvin 26.1 7 2026-09-22 +CPD-14659 SMILE C[C@H]1CCCC2=C1[C@H]1OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@H]1C2 C18H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-14659 InChI InChI=1S/C18H20O5/c1-9-4-3-5-11-7-12-13(18(20)23-16(12)15(9)11)8-21-14-6-10(2)17(19)22-14/h6,8-9,12,14,16H,3-5,7H2,1-2H3/b13-8+/t9-,12+,14+,16-/m0/s1 C18H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-14659 InChIKey KHSREFIWULNDAB-YCUBLIQYSA-N Marvin 26.1 7 2026-09-22 +CPD-14660 SMILE CC1=C[C@H](O\C=C2/[C@H]3C=C4CCCC(C)(C)C4(O)[C@H]3OC2=O)OC1=O C19H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-14660 InChI InChI=1S/C19H22O6/c1-10-7-14(24-16(10)20)23-9-13-12-8-11-5-4-6-18(2,3)19(11,22)15(12)25-17(13)21/h7-9,12,14-15,22H,4-6H2,1-3H3/b13-9+/t12-,14-,15+,19?/m1/s1 C19H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-14660 InChIKey FIKOOQXJBAJJSE-YTQTXRHFSA-N Marvin 26.1 7 2026-09-22 +CPD-14666 SMILE COc1cc(cc(OC)c1O)-c1ccccc1 C14H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-14666 InChI 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RTAGLZBJCCVJET-UQTMIEBXSA-J Marvin 26.1 7 2026-09-22 +CPD-14668 SMILE [NH3+][C@@H](CC([O-])=O)c1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14668 InChI InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-14668 InChIKey UJOYFRCOTPUKAK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-14670 SMILE C\C=C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD-14670 InChI InChI=1S/C27H32N3O5/c1-5-6-7-8-12-15-21(31)28-20(19-13-10-9-11-14-19)16-22(32)29-24(17(2)3)25(33)23-18(4)26(34)30-27(23)35/h5-15,17-18,20,24H,16H2,1-4H3,(H,28,31)(H,29,32)(H,30,34,35)/q-1/p-2/b6-5+,8-7+,15-12+/t18-,20-,24-/m0/s1 C27H30N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD-14670 InChIKey FELRQUGJEIKUDK-AYFIZBHFSA-L Marvin 26.1 7 2026-09-22 +CPD-14671 SMILE CC(C)CCC1O[C@]1(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14671 InChI InChI=1S/C27H44O2/c1-17(2)6-11-24-27(5,29-24)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h7,17,19-24,28H,6,8-16H2,1-5H3/t19-,20-,21-,22-,23-,24?,25-,26-,27+/m0/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-14671 InChIKey GXXSUWZCDVJLJJ-SDRJTJMFSA-N Marvin 26.1 7 2026-09-22 +CPD-14673 SMILE N#CCCc1ccccc1 C9H9N 0 Marvin 26.1 7 2026-09-22 +CPD-14673 InChI InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2 C9H9N 0 Marvin 26.1 7 2026-09-22 +CPD-14673 InChIKey ACRWYXSKEHUQDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14674 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C=O C19H38O 0 Marvin 26.1 7 2026-09-22 +CPD-14674 InChI InChI=1S/C19H38O/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20/h15-19H,6-14H2,1-5H3 C19H38O 0 Marvin 26.1 7 2026-09-22 +CPD-14674 InChIKey IZJRIIWUSIGEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14675 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14675 InChI InChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t26?,27?,28?,29-,32-,33-,34+,38-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14675 InChIKey XYJPSQPVCBNZHT-TUKYSRJDSA-I Marvin 26.1 7 2026-09-22 +CPD-14676 SMILE CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)OC)CC[C@H]1O C51H79NO13 0 Marvin 26.1 7 2026-09-22 +CPD-14676 InChI InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1 C51H79NO13 0 Marvin 26.1 7 2026-09-22 +CPD-14676 InChIKey QFJCIRLUMZQUOT-HPLJOQBZSA-N Marvin 26.1 7 2026-09-22 +CPD-14678 SMILE C[C@H]1O[C@@H](C[C@@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14678 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10+,11-,12-,13-/m1/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14678 InChIKey IVWGOICUSBJICO-OJEZURLMSA-L Marvin 26.1 7 2026-09-22 +CPD-14680 SMILE C[NH2+][C@@H]1C[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)O[C@H](C)C1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14680 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(17(24)19-16(8)23)13-5-11(21)12(31-13)7-29-34(25,26)33-35(27,28)32-14-4-10(18-3)15(22)9(2)30-14/h6,9-14,18,21H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12-,13-,14-/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14680 InChIKey ZWOGLOUQFOXSFD-BUCHIQEDSA-L Marvin 26.1 7 2026-09-22 +CPD-14681 SMILE C[C@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14681 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11-,12+,13-,14-,15-/m1/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14681 InChIKey JFYPCDSRMOHQMH-QAUDVVSPSA-L Marvin 26.1 7 2026-09-22 +CPD-14682 SMILE C[C@@H]1O[C@@H](C[C@@H]([NH+](C)C)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14682 InChI InChI=1S/C18H29N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+/m0/s1 C18H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14682 InChIKey JFYPCDSRMOHQMH-XWSJDDSLSA-L Marvin 26.1 7 2026-09-22 +CPD-14683 SMILE C[C@@H]1O[C@@H](C[C@H]([C@H]1O)[NH+](C)C)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14683 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/p-2/t10-,11+,12-,13+,14+,15+,16-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-14683 InChIKey XPIWJCQKSXFPJI-AUZYSZHDSA-L Marvin 26.1 7 2026-09-22 +CPD-14687 SMILE CCCCCC(=O)CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14687 InChI InChI=1S/C31H50N7O19P3S/c1-4-5-6-7-18(39)12-19(40)13-22(42)61-11-10-33-21(41)8-9-34-29(45)26(44)31(2,3)15-54-60(51,52)57-59(49,50)53-14-20-25(56-58(46,47)48)24(43)30(55-20)38-17-37-23-27(32)35-16-36-28(23)38/h16-17,20,24-26,30,43-44H,4-15H2,1-3H3,(H,33,41)(H,34,45)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14687 InChIKey CFIAMSAKPMQXNK-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-14689 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C46H84N2O16 2 Marvin 26.1 7 2026-09-22 +CPD-14689 InChI InChI=1S/C46H82N2O16/c1-17-32-46(12,56)39(53)24(4)35(50)22(2)20-45(11,64-33-19-31(48(15)16)36(51)27(7)58-33)40(63-43-37(52)30(47(13)14)18-23(3)57-43)25(5)38(26(6)42(54)61-32)62-34-21-44(10,55)41(28(8)59-34)60-29(9)49/h22-28,30-34,36-41,43,51-53,55-56H,17-21H2,1-16H3/p+2/t22-,23+,24+,25+,26-,27+,28+,30-,31-,32-,33+,34+,36+,37+,38+,39-,40-,41+,43-,44-,45-,46-/m1/s1 C46H84N2O16 2 Marvin 26.1 7 2026-09-22 +CPD-14689 InChIKey WJOASKOPJZDBAH-FWWSWEGVSA-P Marvin 26.1 7 2026-09-22 +CPD-14690 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(=O)CC)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C49H88N2O17 2 Marvin 26.1 7 2026-09-22 +CPD-14690 InChI InChI=1S/C49H86N2O17/c1-18-34-49(13,59)42(57)26(5)38(54)24(3)22-47(11,68-36-21-33(51(16)17)39(55)29(8)61-36)43(66-46-40(56)32(50(14)15)20-25(4)60-46)27(6)41(28(7)45(58)63-34)65-37-23-48(12,67-31(10)52)44(30(9)62-37)64-35(53)19-2/h24-30,32-34,36-37,39-44,46,55-57,59H,18-23H2,1-17H3/p+2/t24-,25+,26+,27+,28-,29+,30+,32-,33-,34-,36+,37+,39+,40+,41+,42-,43-,44+,46-,47-,48-,49-/m1/s1 C49H88N2O17 2 Marvin 26.1 7 2026-09-22 +CPD-14690 InChIKey UAXBWJGWBJFVPK-YNFQSXHZSA-P Marvin 26.1 7 2026-09-22 +CPD-14691 SMILE CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC(C)=O)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@H]([C@@H]2O)[NH+](C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)O[C@H]1C[C@H]([C@@H](O)[C@H](C)O1)[NH+](C)C C48H86N2O17 2 Marvin 26.1 7 2026-09-22 +CPD-14691 InChI InChI=1S/C48H84N2O17/c1-18-34-48(13,58)41(56)25(4)37(53)23(2)21-46(11,67-35-20-33(50(16)17)38(54)28(7)60-35)42(65-45-39(55)32(49(14)15)19-24(3)59-45)26(5)40(27(6)44(57)63-34)64-36-22-47(12,66-31(10)52)43(29(8)61-36)62-30(9)51/h23-29,32-36,38-43,45,54-56,58H,18-22H2,1-17H3/p+2/t23-,24+,25+,26+,27-,28+,29+,32-,33-,34-,35+,36+,38+,39+,40+,41-,42-,43+,45-,46-,47-,48-/m1/s1 C48H86N2O17 2 Marvin 26.1 7 2026-09-22 +CPD-14691 InChIKey NGOSGEYHKQYUTN-VPHMTOQDSA-P Marvin 26.1 7 2026-09-22 +CPD-14692 SMILE C[C@@H]1O[C@H](O)C[C@H]([C@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-14692 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6+,7-,8-/m0/s1 C8H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-14692 InChIKey DGZXFJBRHFOJBC-YWIQKCBGSA-O Marvin 26.1 7 2026-09-22 +CPD-14693 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +CPD-14693 InChI InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p-4/t27-,28-,38+,39-,46+,48-,49-,51+,52?,53?,54?,55?,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 C73H84Cl2N10O26 -4 Marvin 26.1 7 2026-09-22 +CPD-14693 InChIKey XJHXLMVKYIVZTE-ONDPZZHOSA-J Marvin 26.1 7 2026-09-22 +CPD-14697 SMILE CC(C)CNO C4H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-14697 InChI InChI=1S/C4H11NO/c1-4(2)3-5-6/h4-6H,3H2,1-2H3 C4H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-14697 InChIKey NDCGVLJXFQKXOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14698 SMILE C[C@H]([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-22 +CPD-14698 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1/t7-/m0/s1 C8H12N 1 Marvin 26.1 7 2026-09-22 +CPD-14698 InChIKey RQEUFEKYXDPUSK-ZETCQYMHSA-O Marvin 26.1 7 2026-09-22 +CPD-14699 SMILE CC([NH3+])CCc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-14699 InChI InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-14699 InChIKey WECUIGDEWBNQJJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-147 SMILE OC[C@H](O)CO[N+]([O-])=O C3H7NO5 0 Marvin 26.1 7 2026-09-22 +CPD-147 InChI InChI=1S/C3H7NO5/c5-1-3(6)2-9-4(7)8/h3,5-6H,1-2H2/t3-/m0/s1 C3H7NO5 0 Marvin 26.1 7 2026-09-22 +CPD-147 InChIKey HXWLJBVVXXBZCM-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-14700 SMILE [NH3+]C1CCCc2ccccc12 C10H14N 1 Marvin 26.1 7 2026-09-22 +CPD-14700 InChI InChI=1S/C10H13N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7,11H2/p+1 C10H14N 1 Marvin 26.1 7 2026-09-22 +CPD-14700 InChIKey JRZGPXSSNPTNMA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14701 SMILE CCCCC([NH3+])CC C7H18N 1 Marvin 26.1 7 2026-09-22 +CPD-14701 InChI InChI=1S/C7H17N/c1-3-5-6-7(8)4-2/h7H,3-6,8H2,1-2H3/p+1 C7H18N 1 Marvin 26.1 7 2026-09-22 +CPD-14701 InChIKey SRMHHEPXZLWKOK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-14702 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-14702 InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25+,26-,27+/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-14702 InChIKey RZPAXNJLEKLXNO-GFKLAVDKSA-N Marvin 26.1 7 2026-09-22 +CPD-14703 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccc(CC=C)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C20H28O10 0 Marvin 26.1 7 2026-09-22 +CPD-14703 InChI InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1 C20H28O10 0 Marvin 26.1 7 2026-09-22 +CPD-14703 InChIKey HLTAEJNADMCLOV-LTRJMQNCSA-N Marvin 26.1 7 2026-09-22 +CPD-14704 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C19H30N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-14704 InChI InChI=1S/C19H33N3O8S/c1-2-3-4-5-14(24)15(8-9-23)31-11-13(18(28)21-10-17(26)27)22-16(25)7-6-12(20)19(29)30/h9,12-15,24H,2-8,10-11,20H2,1H3,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-3/t12-,13-,14?,15?/m0/s1 C19H30N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-14704 InChIKey NOKRNJLENDLSKM-HESLUPGFSA-K Marvin 26.1 7 2026-09-22 +CPD-14705 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C14H25N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-14705 InChI InChI=1S/C14H26N2O5S/c1-2-3-4-5-11(18)12(6-7-17)22-9-10(15)14(21)16-8-13(19)20/h7,10-12,18H,2-6,8-9,15H2,1H3,(H,16,21)(H,19,20)/p-1/t10-,11?,12?/m0/s1 C14H25N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-14705 InChIKey LQTWZQSULMRBEE-UNXYVOJBSA-M Marvin 26.1 7 2026-09-22 +CPD-14706 SMILE CCCCCC(O)C(CC=O)SC[C@H]([NH3+])C([O-])=O C12H23NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-14706 InChI InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10?,11?/m0/s1 C12H23NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-14706 InChIKey SALPDUSHMTYYOH-WHXUTIOJSA-N Marvin 26.1 7 2026-09-22 +CPD-14707 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C(C)[O-])C([O-])=O C14H23NO5S -2 Marvin 26.1 7 2026-09-22 +CPD-14707 InChI InChI=1S/C14H25NO5S/c1-3-4-5-6-12(18)13(7-8-16)21-9-11(14(19)20)15-10(2)17/h8,11-13,18H,3-7,9H2,1-2H3,(H,15,17)(H,19,20)/p-2/t11-,12?,13?/m0/s1 C14H23NO5S -2 Marvin 26.1 7 2026-09-22 +CPD-14707 InChIKey RMPMZCPVBQOHTK-HIFPTAJRSA-L Marvin 26.1 7 2026-09-22 +CPD-14709 SMILE [Cl-].[Hg+].[c]1ccccc1 C6H5ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-14709 InChI InChI=1S/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 C6H5ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-14709 InChIKey AWGTVRDHKJQFAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14716 SMILE CCCCCCCCCCCCCC[C@@H](O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14716 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14716 InChIKey JGHSBPIZNUXPLA-OAHLLOKOSA-M Marvin 26.1 7 2026-09-22 +CPD-14717 SMILE CCCCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14717 InChI InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(47)38(52)68-22-21-41-29(48)19-20-42-36(51)33(50)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-32(63-65(53,54)55)31(49)37(62-28)46-26-45-30-34(40)43-25-44-35(30)46/h25-28,31-33,37,47,49-50H,4-24H2,1-3H3,(H,41,48)(H,42,51)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28-,31-,32-,33+,37-/m1/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14717 InChIKey OJQMIXCIJFLULT-MXQBTARFSA-I Marvin 26.1 7 2026-09-22 +CPD-14718 SMILE CCCCCCCCCCCCCC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14718 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-25(45)36(50)66-20-19-39-27(46)17-18-40-34(49)31(48)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-30(61-63(51,52)53)29(47)35(60-26)44-24-43-28-32(38)41-23-42-33(28)44/h23-26,29-31,35,45,47-48H,4-22H2,1-3H3,(H,39,46)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,29-,30-,31+,35-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14718 InChIKey KCYAHSOGWAZYJF-UEMWZVKSSA-I Marvin 26.1 7 2026-09-22 +CPD-14719 SMILE CCCCCCCCCCCCCCCCC=O C17H34O 0 Marvin 26.1 7 2026-09-22 +CPD-14719 InChI InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3 C17H34O 0 Marvin 26.1 7 2026-09-22 +CPD-14719 InChIKey PIYDVAYKYBWPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14723 SMILE CCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14723 InChI InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/t27-,31-,32-,33+,37-/m1/s1 C38H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14723 InChIKey DRABUZIHHACUPI-DUPKZGIXSA-I Marvin 26.1 7 2026-09-22 +CPD-14724 SMILE CCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14724 InChI InChI=1S/C36H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27(45)64-20-19-38-26(44)17-18-39-34(48)31(47)36(2,3)22-57-63(54,55)60-62(52,53)56-21-25-30(59-61(49,50)51)29(46)35(58-25)43-24-42-28-32(37)40-23-41-33(28)43/h23-25,29-31,35,46-47H,4-22H2,1-3H3,(H,38,44)(H,39,48)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/p-5/t25-,29-,30-,31+,35-/m1/s1 C36H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14724 InChIKey VLBCUOVMSMAIJC-VTINEICCSA-I Marvin 26.1 7 2026-09-22 +CPD-14727 SMILE CC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14727 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5-/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14727 InChIKey SKDDJNFRAZIJIG-KEOONSNPSA-I Marvin 26.1 7 2026-09-22 +CPD-14729 SMILE CCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14729 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h7-8,16-18,22-24,28,39-40H,4-6,9-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b8-7-/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14729 InChIKey CSCVMTFVEARIET-IJKSGAABSA-I Marvin 26.1 7 2026-09-22 +CPD-14730 SMILE CCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14730 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14730 InChIKey SSOCUKXLUZQJHU-AOVQAXKGSA-I Marvin 26.1 7 2026-09-22 +CPD-14731 SMILE CC(C)=CCC\C(C)=C\CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14731 InChI InChI=1S/C21H36O10/c1-11(2)5-4-6-12(3)7-8-28-21-19(27)17(25)16(24)14(31-21)10-30-20-18(26)15(23)13(22)9-29-20/h5,7,13-27H,4,6,8-10H2,1-3H3/b12-7+/t13-,14-,15+,16-,17+,18-,19-,20+,21-/m1/s1 C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14731 InChIKey IEGFOTASSBZIBZ-QLPUMLPOSA-N Marvin 26.1 7 2026-09-22 +CPD-14732 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14732 InChI InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13-,14+,15-,16+,17-,18-,19+,20+,21?/m1/s1 C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14732 InChIKey OKNPZRJNRSGKME-XEGIVNTOSA-N Marvin 26.1 7 2026-09-22 +CPD-14733 SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-14733 InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-14733 InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14734 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C18H26O10 0 Marvin 26.1 7 2026-09-22 +CPD-14734 InChI InChI=1S/C18H26O10/c19-10-7-26-17(15(23)12(10)20)27-8-11-13(21)14(22)16(24)18(28-11)25-6-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13-,14+,15-,16-,17+,18-/m1/s1 C18H26O10 0 Marvin 26.1 7 2026-09-22 +CPD-14734 InChIKey WOGBNISMMIOPAZ-NWQIESHVSA-N Marvin 26.1 7 2026-09-22 +CPD-14735 SMILE O[C@@H]1CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H28O10 0 Marvin 26.1 7 2026-09-22 +CPD-14735 InChI InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2/t11-,12-,13+,14-,15+,16-,17-,18+,19-/m1/s1 C19H28O10 0 Marvin 26.1 7 2026-09-22 +CPD-14735 InChIKey ZRGXCWYRIBRSQA-BMVMOQKNSA-N Marvin 26.1 7 2026-09-22 +CPD-14736 SMILE Nc1ccccc1C(=O)C[C@H]([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-14736 InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-14736 InChIKey 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O[C@@H]1[C@@H](COc2cc(O)ccc12)c1ccc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-14740 InChI InChI=1S/C15H14O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-6,12,15-19H,7H2/t12-,15-/m0/s1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-14740 InChIKey GEFJKNBTBQBFOH-WFASDCNBSA-N Marvin 26.1 7 2026-09-22 +CPD-14741 SMILE O[C@@H]1[C@@H](COc2cc(O)ccc12)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-14741 InChI InChI=1S/C16H14O6/c17-8-1-2-9-13(3-8)20-6-11(16(9)19)10-4-14-15(5-12(10)18)22-7-21-14/h1-5,11,16-19H,6-7H2/t11-,16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-14741 InChIKey VGLBFRZJJZBAST-ZBEGNZNMSA-N Marvin 26.1 7 2026-09-22 +CPD-14742 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C=C C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14742 InChI InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3/t12-,13+,14-,15+,16-,17+,18+,19-,20-,21?/m0/s1 C21H36O10 0 Marvin 26.1 7 2026-09-22 +CPD-14742 InChIKey OKNPZRJNRSGKME-AVIYVUCBSA-N Marvin 26.1 7 2026-09-22 +CPD-14743 SMILE Cc1cc2ccccc2nc1O C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-14743 InChI InChI=1S/C10H9NO/c1-7-6-8-4-2-3-5-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-14743 InChIKey POYSUXIHCXBJPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14746 SMILE [S-]C(=O)c1ccccc1 C7H5OS -1 Marvin 26.1 7 2026-09-22 +CPD-14746 InChI InChI=1S/C7H6OS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1 C7H5OS -1 Marvin 26.1 7 2026-09-22 +CPD-14746 InChIKey UIJGNTRUPZPVNG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14751 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14751 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14-,15-,16?,17-,18+,19+,20?/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-14751 InChIKey CJDRUOGAGYHKKD-GXTMWHCLSA-O Marvin 26.1 7 2026-09-22 +CPD-14753 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-22 +CPD-14753 InChI InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/p-1/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 C27H29O17 -1 Marvin 26.1 7 2026-09-22 +CPD-14753 InChIKey RPVIQWDFJPYNJM-DEFKTLOSSA-M Marvin 26.1 7 2026-09-22 +CPD-14755 SMILE CCC(C)[C@H]1OC(=O)[C@@H](N(C)C(=O)[C@H](CC(C)C)N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)N=C([O-])[C@H](C(C)C)N(C)C1=O)[C@@H](C)CC)C(C)(C)O C60H89N8O11 -3 Marvin 26.1 7 2026-09-22 +CPD-14755 InChI InChI=1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/p-3/t38-,39?,42-,43-,44-,45-,46-,47-,48-,49+,50+/m0/s1 C60H89N8O11 -3 Marvin 26.1 7 2026-09-22 +CPD-14755 InChIKey RLMLFADXHJLPSQ-MJQYLNDYSA-K Marvin 26.1 7 2026-09-22 +CPD-14756 SMILE CSC(=O)c1ccccc1 C8H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-14756 InChI InChI=1S/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-14756 InChIKey RQVWTMCUTHKGCM-UHFFFAOYSA-N Marvin 26.1 7 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InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-14762 InChIKey BFNOPXRXIQJDHO-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +CPD-14763 SMILE CC(=O)O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)OC(O)[C@@H]1O C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-14763 InChI InChI=1S/C17H25N5O15P2/c1-6(23)34-13-8(36-17(27)12(13)26)3-33-39(30,31)37-38(28,29)32-2-7-10(24)11(25)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-14763 InChIKey HNHCIVXQBMBKPQ-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +CPD-14764 SMILE CCCCCCCCC(O)CC([O-])=N[C@H]1COC(=O)[C@@H](N=C([O-])[C@H](\N=C(\[O-])/C(=C/CC)/N=C([O-])\[C@H](Cc2ccccc2)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CO)N=C1[O-])C(O)C([O-])=O)[C@H](O)CCl C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-22 +CPD-14764 InChI InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-12-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-46(77)31(14-4-2)61-47(78)35(24-29-15-10-9-11-16-29)65-43(74)32(18-13-23-59-53(57)58)62-44(75)33(19-21-55)63-45(76)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h9-11,14-16,30,32-38,40-42,69-71,73H,3-8,12-13,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,79)(H,65,74)(H,66,80)(H,67,81)(H,68,77)(H,82,83)(H4,57,58,59)/p-7/b31-14-/t30?,32-,33-,34-,35-,36-,37-,38+,40-,41+,42?/m0/s1 C53H78ClN14O17 -7 Marvin 26.1 7 2026-09-22 +CPD-14764 InChIKey YMFYPHGOLKNWQN-WMJMADPPSA-G Marvin 26.1 7 2026-09-22 +CPD-14765 SMILE COc1cc(\C=C\C(=O)OCCCCCCCCCCCCCCCC([O-])=O)cc(OC)c1O C27H41O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14765 InChI InChI=1S/C27H42O7/c1-32-23-20-22(21-24(33-2)27(23)31)17-18-26(30)34-19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-25(28)29/h17-18,20-21,31H,3-16,19H2,1-2H3,(H,28,29)/p-1/b18-17+ C27H41O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14765 InChIKey BTZKCJJXILZIFU-ISLYRVAYSA-M Marvin 26.1 7 2026-09-22 +CPD-14766 SMILE CCCCCCCCCCCCCC[C@@H](O)C=O C16H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-14766 InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h15-16,18H,2-14H2,1H3/t16-/m1/s1 C16H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-14766 InChIKey BKBDVQVDRVGXKT-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +CPD-14767 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-14767 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-5(16)7(18)11(8(19)6(10)17)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6+,7-,8-,9+,10+,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-14767 InChIKey RKBZSOHCWNFBLV-AMEHKVJOSA-L Marvin 26.1 7 2026-09-22 +CPD-14768 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14768 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-17-8(24)6(22)5(21)7(23)9(17)25)37-18(14(30)4(3)20)38-15-10(26)12(28)16(13(29)11(15)27)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16+,17-,18-/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14768 InChIKey BCJXLUMCLOOKBY-BEUVOYNRSA-K Marvin 26.1 7 2026-09-22 +CPD-14769 SMILE CCCCCC#CCC#CCC#CCC#CCCCC([O-])=O C20H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14769 InChI InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)/p-1 C20H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14769 InChIKey MGLDCXPLYOWQRP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14770 SMILE CCC\C=C\C\C=C\C=C\C=N\N=N\O C11H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-14770 InChI InChI=1S/C11H17N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h4-5,7-11H,2-3,6H2,1H3,(H,13,15)/b5-4+,8-7+,10-9+,12-11+ C11H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-14770 InChIKey NKTGCVUIESDXPU-YLEPRARLSA-N Marvin 26.1 7 2026-09-22 +CPD-14771 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-14771 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-14771 InChIKey GUBGYTABKSRVRQ-PICCSMPSSA-N Marvin 26.1 7 2026-09-22 +CPD-14772 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14772 InChI InChI=1S/C37H64N7O19P3S/c1-37(2,32(50)35(51)40-18-17-26(45)39-19-20-67-28(48)16-14-12-10-8-6-4-3-5-7-9-11-13-15-27(46)47)22-60-66(57,58)63-65(55,56)59-21-25-31(62-64(52,53)54)30(49)36(61-25)44-24-43-29-33(38)41-23-42-34(29)44/h23-25,30-32,36,49-50H,3-22H2,1-2H3,(H,39,45)(H,40,51)(H,46,47)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-6/t25-,30-,31-,32+,36-/m1/s1 C37H58N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14772 InChIKey GTCSHNMTNCXODY-CCAJQFMUSA-H Marvin 26.1 7 2026-09-22 +CPD-14775 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14775 InChI InChI=1S/C43H76N7O19P3S/c1-43(2,28-66-72(63,64)69-71(61,62)65-27-31-37(68-70(58,59)60)36(55)42(67-31)50-30-49-35-39(44)47-29-48-40(35)50)38(56)41(57)46-24-23-32(51)45-25-26-73-34(54)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-33(52)53/h29-31,36-38,42,55-56H,3-28H2,1-2H3,(H,45,51)(H,46,57)(H,52,53)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-6/t31-,36-,37-,38+,42-/m1/s1 C43H70N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-14775 InChIKey YFVKVAPATGWZOF-RMCJPFTISA-H Marvin 26.1 7 2026-09-22 +CPD-14776 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC([O-])=O C25H46O9P -3 Marvin 26.1 7 2026-09-22 +CPD-14776 InChI InChI=1S/C25H49O9P/c26-21-23(22-33-35(30,31)32)34-25(29)20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-24(27)28/h23,26H,1-22H2,(H,27,28)(H2,30,31,32)/p-3/t23-/m1/s1 C25H46O9P -3 Marvin 26.1 7 2026-09-22 +CPD-14776 InChIKey POHJJGKCTRJDSU-HSZRJFAPSA-K Marvin 26.1 7 2026-09-22 +CPD-14777 SMILE OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O C19H34O9P -3 Marvin 26.1 7 2026-09-22 +CPD-14777 InChI InChI=1S/C19H37O9P/c20-15-17(16-27-29(24,25)26)28-19(23)14-12-10-8-6-4-2-1-3-5-7-9-11-13-18(21)22/h17,20H,1-16H2,(H,21,22)(H2,24,25,26)/p-3/t17-/m1/s1 C19H34O9P -3 Marvin 26.1 7 2026-09-22 +CPD-14777 InChIKey HTUVNKNXUCIHRU-QGZVFWFLSA-K Marvin 26.1 7 2026-09-22 +CPD-14778 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O C25H49O7P -2 Marvin 26.1 7 2026-09-22 +CPD-14778 InChI InChI=1S/C25H51O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)32-24(22-26)23-31-33(28,29)30/h24,26H,2-23H2,1H3,(H2,28,29,30)/p-2/t24-/m1/s1 C25H49O7P -2 Marvin 26.1 7 2026-09-22 +CPD-14778 InChIKey HOXQBWKHENFRRC-XMMPIXPASA-L Marvin 26.1 7 2026-09-22 +CPD-14779 SMILE OC[C@H]1OC(=O)[C@H](O)[C@@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14779 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14779 InChIKey PHOQVHQSTUBQQK-MGCNEYSASA-N Marvin 26.1 7 2026-09-22 +CPD-14780 SMILE OC[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14780 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5+/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14780 InChIKey PHOQVHQSTUBQQK-MBMOQRBOSA-N Marvin 26.1 7 2026-09-22 +CPD-14786 SMILE OC[C@@]1(O)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)[C@@H]1O C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14786 InChI InChI=1S/C15H25N3O16P2/c16-8-1-2-18(14(24)17-8)13-11(22)9(20)6(32-13)3-30-35(26,27)34-36(28,29)31-4-7-10(21)12(23)15(25,5-19)33-7/h1-2,6-7,9-13,19-23,25H,3-5H2,(H,26,27)(H,28,29)(H2,16,17,24)/p-3/t6-,7-,9-,10-,11-,12+,13-,15-/m1/s1 C15H22N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14786 InChIKey NYIULHRSJADUMD-HWEKWTFHSA-K Marvin 26.1 7 2026-09-22 +CPD-14787 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14787 InChI InChI=1S/C15H27N3O16P2/c16-9-1-2-18(15(26)17-9)14-13(25)12(24)8(33-14)5-32-36(29,30)34-35(27,28)31-4-7(21)11(23)10(22)6(20)3-19/h1-2,6-8,10-14,19-25H,3-5H2,(H,27,28)(H,29,30)(H2,16,17,26)/p-3/t6-,7-,8-,10-,11-,12-,13-,14-/m1/s1 C15H24N3O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-14787 InChIKey WSJYSDVJOUCAAL-RAMZQALMSA-K Marvin 26.1 7 2026-09-22 +CPD-14792 SMILE CC(CC\C=C(/C)CCC=C(C)C)\C=C\C(C)(CC\C=C(/C)CCC(C)C(C)=C)C=C C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14792 InChI InChI=1S/C31H52/c1-11-31(10,23-14-19-28(7)20-21-30(9)26(4)5)24-22-29(8)18-13-17-27(6)16-12-15-25(2)3/h11,15,17,19,22,24,29-30H,1,4,12-14,16,18,20-21,23H2,2-3,5-10H3/b24-22+,27-17+,28-19+ C31H52 0 Marvin 26.1 7 2026-09-22 +CPD-14792 InChIKey UJRFKENHJISTAF-NPFGDSAUSA-N Marvin 26.1 7 2026-09-22 +CPD-14793 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14793 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14793 InChIKey YHXQWYBLXUELDA-XGEGERJZSA-J Marvin 26.1 7 2026-09-22 +CPD-14794 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14794 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-14794 InChIKey LMIZXKMXHCOVTQ-IANFNVNHSA-M Marvin 26.1 7 2026-09-22 +CPD-14795 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14795 InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-14795 InChIKey LFTYTUAZOPRMMI-NESSUJCYSA-J Marvin 26.1 7 2026-09-22 +CPD-14796 SMILE CC1=C2CC[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-14796 InChI InChI=1S/C15H24/c1-10-7-11-8-14(2,3)9-13(11)15(4)6-5-12(10)15/h11,13H,5-9H2,1-4H3/t11-,13+,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-14796 InChIKey FBSBGGJQVUYUDB-ZLDLUXBVSA-N Marvin 26.1 7 2026-09-22 +CPD-14797 SMILE C[C@@H]1CC[C@@]2(C)C(C)=C[C@]3(C)CCCC123 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-14797 InChI InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15?/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-14797 InChIKey SAOJPWFHRMUCFN-LKWLHFCZSA-N Marvin 26.1 7 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InChI=1S/C15H24/c1-10(2)9-13-7-5-11(3)14-8-6-12(4)15(13)14/h9,11,13-14H,5-8H2,1-4H3/t11-,13+,14-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-14800 InChIKey MZZFDMZYIBWOOA-KWCYVHTRSA-N Marvin 26.1 7 2026-09-22 +CPD-14802 SMILE C[C@@H]1CC[C@@H](\C=C(/C)C([O-])=O)C2=C(C)CC[C@H]12 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14802 InChI InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/p-1/b11-8+/t9-,12+,13-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-14802 InChIKey FEBNTWHYQKGEIQ-SUKRRCERSA-M Marvin 26.1 7 2026-09-22 +CPD-14803 SMILE C\C(C=C)=C/C[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-14803 InChI InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9+/t16-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-14803 InChIKey ZAZVCYBIABTSJR-ITALKTEQSA-N Marvin 26.1 7 2026-09-22 +CPD-14804 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14804 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14804 InChIKey PHOQVHQSTUBQQK-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +CPD-14805 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14805 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14805 InChIKey RGHNJXZEOKUKBD-KLVWXMOXSA-M Marvin 26.1 7 2026-09-22 +CPD-14806 SMILE OCC(=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14806 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14806 InChIKey IZSRJDGCGRAUAR-LMVFSUKVSA-M Marvin 26.1 7 2026-09-22 +CPD-14807 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14807 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-14807 InChIKey RGHNJXZEOKUKBD-LECHCGJUSA-M Marvin 26.1 7 2026-09-22 +CPD-14808 SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14808 InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-14808 InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-22 +CPD-14809 SMILE Cc1ccc(cc1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14809 InChI InChI=1S/C29H42N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14809 InChIKey UVPLYHXZJGQOQS-SXQYHYLKSA-I Marvin 26.1 7 2026-09-22 +CPD-14810 SMILE CC1CC=C(C=C1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14810 InChI InChI=1S/C29H44N7O17P3S/c1-16-4-6-17(7-5-16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4,6-7,14-16,18,21-23,27,38-39H,5,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16?,18-,21-,22-,23+,27-/m1/s1 C29H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14810 InChIKey QRCLVXDEXGRETH-KYUGGUJGSA-I Marvin 26.1 7 2026-09-22 +CPD-14811 SMILE [O-]C(=O)C1CCCN[NH2+]1 C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-14811 InChI InChI=1S/C5H10N2O2/c8-5(9)4-2-1-3-6-7-4/h4,6-7H,1-3H2,(H,8,9) C5H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-14811 InChIKey BZIBRGSBQKLEDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14812 SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C26H36NO11 1 Marvin 26.1 7 2026-09-22 +CPD-14812 InChI InChI=1S/C26H35NO11/c1-4-13-15(8-17-14-9-18(29)19(34-2)7-12(14)5-6-27-17)16(24(33)35-3)11-36-25(13)38-26-23(32)22(31)21(30)20(10-28)37-26/h4,7,9,11,13,15,17,20-23,25-32H,1,5-6,8,10H2,2-3H3/p+1/t13-,15+,17+,20-,21-,22+,23-,25+,26+/m1/s1 C26H36NO11 1 Marvin 26.1 7 2026-09-22 +CPD-14812 InChIKey BAMBZZTUDRDYEE-QIAPLWSDSA-O Marvin 26.1 7 2026-09-22 +CPD-14813 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(O)cc12 C20H26NO6 1 Marvin 26.1 7 2026-09-22 +CPD-14813 InChI InChI=1S/C20H25NO6/c1-4-12-14(15(19(23)26-3)10-27-20(12)24)8-16-13-9-17(22)18(25-2)7-11(13)5-6-21-16/h4,7,9-10,12,14,16,20-22,24H,1,5-6,8H2,2-3H3/p+1/t12-,14+,16+,20-/m1/s1 C20H26NO6 1 Marvin 26.1 7 2026-09-22 +CPD-14813 InChIKey KOBLTMOWUOJKTH-ZWBYBESUSA-O Marvin 26.1 7 2026-09-22 +CPD-14814 SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C21H28NO6 1 Marvin 26.1 7 2026-09-22 +CPD-14814 InChI InChI=1S/C21H27NO6/c1-5-13-15(16(20(23)27-4)11-28-21(13)24)9-17-14-10-19(26-3)18(25-2)8-12(14)6-7-22-17/h5,8,10-11,13,15,17,21-22,24H,1,6-7,9H2,2-4H3/p+1/t13-,15+,17+,21-/m1/s1 C21H28NO6 1 Marvin 26.1 7 2026-09-22 +CPD-14814 InChIKey JVBKAPXWUUWPPX-UBIBAOAHSA-O Marvin 26.1 7 2026-09-22 +CPD-14815 SMILE CCC1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2CC1CC=O C19H28NO3 1 Marvin 26.1 7 2026-09-22 +CPD-14815 InChI InChI=1S/C19H27NO3/c1-4-13-12-20-7-5-15-10-18(22-2)19(23-3)11-16(15)17(20)9-14(13)6-8-21/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3/p+1/t13?,14?,17-/m0/s1 C19H28NO3 1 Marvin 26.1 7 2026-09-22 +CPD-14815 InChIKey BBVFHYCHEWCGBH-KVULBXGLSA-O Marvin 26.1 7 2026-09-22 +CPD-14816 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(OC)cc12 C28H40N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14816 InChI InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1 C28H40N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14816 InChIKey DTGZHCFJNDAHEN-OZEXIGSWSA-P Marvin 26.1 7 2026-09-22 +CPD-14817 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(OC)c(OC)cc12 C29H42N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14817 InChI InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21-,24+,25-/m0/s1 C29H42N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14817 InChIKey AUVVAXYIELKVAI-CKBKHPSWSA-P Marvin 26.1 7 2026-09-22 +CPD-14818 SMILE CC[C@H]1C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C27H38N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14818 InChI InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)27(33-3)14-21(18)23(29)10-19(16)9-22-20-13-25(31)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/p+2/t16-,19-,22+,23-/m0/s1 C27H38N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-14818 InChIKey HGQNZTBYUKKJLH-IKPGRFEGSA-P Marvin 26.1 7 2026-09-22 +CPD-14819 SMILE CC(O)CCCCCC\C=C\CCCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14819 InChI InChI=1S/C18H34O3/c1-17(19)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18(20)21/h2-3,17,19H,4-16H2,1H3,(H,20,21)/p-1/b3-2+ C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14819 InChIKey UMIZOHMCQYCZRX-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +CPD-14820 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)C(O)[C@@H]1O C27H29O17 -1 Marvin 26.1 7 2026-09-22 +CPD-14820 InChI 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InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,19-21,23,25-27,30H,7,12-18H2,1-6H3/b9-8+/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-14899 InChIKey OQMZNAMGEHIHNN-ZIJHXTSPSA-N Marvin 26.1 7 2026-09-22 +CPD-149 SMILE [O-]C(=O)CC\C(=C/C([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +CPD-149 InChI InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-22 +CPD-149 InChIKey BJYPZFUWWJSAKC-ONEGZZNKSA-K Marvin 26.1 7 2026-09-22 +CPD-1490 SMILE [Sn++] Sn 2 Marvin 26.1 7 2026-09-22 +CPD-1490 InChI InChI=1S/Sn/q+2 Sn 2 Marvin 26.1 7 2026-09-22 +CPD-1490 InChIKey IUTCEZPPWBHGIX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14900 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14900 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-21,23,25-27,30H,7-9,12-18H2,1-6H3/t20-,21+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14900 InChIKey ARVGMISWLZPBCH-WGDHXTRRSA-N Marvin 26.1 7 2026-09-22 +CPD-14901 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-14901 InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7-10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-14901 InChIKey YSKVBPGQYRAUQO-XCFYOIDPSA-N Marvin 26.1 7 2026-09-22 +CPD-14902 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14902 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20-23,25-27,30H,2,7-10,12-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14902 InChIKey CMQUSRGUOMCHOZ-XCFYOIDPSA-N Marvin 26.1 7 2026-09-22 +CPD-14903 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3)C(C)=C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14903 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h20-23,25-26,30H,2,7-18H2,1,3-6H3/t20-,21+,22+,23+,25-,26+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-14903 InChIKey SIIPNKRMISTJGG-IXYHWDSJSA-N Marvin 26.1 7 2026-09-22 +CPD-14905 SMILE CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)C(C)=C C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-14905 InChI InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23+,24-,25+,28+,29+,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-14905 InChIKey UULZCTIPCNJXAT-HRAIJHJPSA-N Marvin 26.1 7 2026-09-22 +CPD-14906 SMILE CCCCCCCCCC(O)CCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14906 InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14906 InChIKey RKHXDCVAPIMDMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14907 SMILE COc1c([O-])cc2OC(=C([O-])C(=O)c2c1O)c1ccc(O)c(O)c1 C16H10O8 -2 Marvin 26.1 7 2026-09-22 +CPD-14907 InChI InChI=1S/C16H12O8/c1-23-16-9(19)5-10-11(13(16)21)12(20)14(22)15(24-10)6-2-3-7(17)8(18)4-6/h2-5,17-19,21-22H,1H3/p-2 C16H10O8 -2 Marvin 26.1 7 2026-09-22 +CPD-14907 InChIKey JMIFIYIEXODVTO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14908 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=C(O)C(=O)c3c([O-])c2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14908 InChI InChI=1S/C21H20O13/c22-5-11-14(26)17(29)19(31)21(34-11)33-10-4-9-12(15(27)13(10)25)16(28)18(30)20(32-9)6-1-2-7(23)8(24)3-6/h1-4,11,14,17,19,21-27,29-31H,5H2/p-1/t11-,14-,17+,19-,21-/m1/s1 C21H19O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14908 InChIKey IDTDRZPBDLMCLB-HSOQPIRZSA-M Marvin 26.1 7 2026-09-22 +CPD-14909 SMILE COc1c([O-])c2C(=O)C(O)=C(Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)c(O)c1 C22H21O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14909 InChI InChI=1S/C22H22O13/c1-32-21-11(34-22-19(31)17(29)14(26)12(6-23)35-22)5-10-13(16(21)28)15(27)18(30)20(33-10)7-2-3-8(24)9(25)4-7/h2-5,12,14,17,19,22-26,28-31H,6H2,1H3/p-1/t12-,14-,17+,19-,22-/m1/s1 C22H21O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14909 InChIKey AFCDXKGLUDDXCK-LMTLLXHESA-M Marvin 26.1 7 2026-09-22 +CPD-14910 SMILE COc1cc2OC(=C(O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-14910 InChI InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)17(11)24-2)13(20)15(22)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-19,21-22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-14910 InChIKey WYKWHSPRHPZRCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-14911 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14911 InChI InChI=1S/C23H24O13/c1-32-12-6-11-14(16(28)21(12)33-2)17(29)22(20(34-11)8-3-4-9(25)10(26)5-8)36-23-19(31)18(30)15(27)13(7-24)35-23/h3-6,13,15,18-19,23-28,30-31H,7H2,1-2H3/p-1/t13-,15-,18+,19-,23+/m1/s1 C23H23O13 -1 Marvin 26.1 7 2026-09-22 +CPD-14911 InChIKey QJJFDGNJOXCQPD-XCSGUALTSA-M Marvin 26.1 7 2026-09-22 +CPD-14912 SMILE COc1cc2OC(=C(O[C@@H]3O[C@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c2c([O-])c1OC)c1ccc(O)c(O)c1 C23H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-14912 InChI InChI=1S/C23H24O12/c1-8-15(26)18(29)19(30)23(33-8)35-22-17(28)14-12(7-13(31-2)21(32-3)16(14)27)34-20(22)9-4-5-10(24)11(25)6-9/h4-8,15,18-19,23-27,29-30H,1-3H3/p-1/t8-,15+,18-,19-,23+/m1/s1 C23H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-14912 InChIKey NVZCGVLCUJLTSA-CTQDKRGWSA-M Marvin 26.1 7 2026-09-22 +CPD-14915 SMILE CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14915 InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16-,20-,21-,22+,26-/m1/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14915 InChIKey VAAHKRMGOFIORX-RLVCGTLZSA-I Marvin 26.1 7 2026-09-22 +CPD-14916 SMILE CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14916 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18-,22-,23-,24+,28-/m1/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14916 InChIKey ATVGTMKWKDUCMS-JWBYWSJJSA-I Marvin 26.1 7 2026-09-22 +CPD-14918 SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14918 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14918 InChIKey IJFLXRCJWPKGKJ-IGYWURMESA-I Marvin 26.1 7 2026-09-22 +CPD-14919 SMILE CCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14919 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h15-16,24-26,30-32,36,47-48H,4-14,17-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b16-15-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14919 InChIKey JWIOCVLVSIALOL-XTKYFCHBSA-I Marvin 26.1 7 2026-09-22 +CPD-1492 SMILE [Be++] Be 2 Marvin 26.1 7 2026-09-22 +CPD-1492 InChI InChI=1S/Be/q+2 Be 2 Marvin 26.1 7 2026-09-22 +CPD-1492 InChIKey PWOSZCQLSAMRQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-14920 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14920 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14920 InChIKey DEHLMTDDPWDRDR-ODUGITAYSA-I Marvin 26.1 7 2026-09-22 +CPD-14922 SMILE CCCCCCCCCCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14922 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h17-18,26-28,32-34,38,49-50H,4-16,19-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b18-17-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14922 InChIKey IOTBMNGZJSHZRE-LEUWVDFHSA-I Marvin 26.1 7 2026-09-22 +CPD-14923 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14923 InChI InChI=1S/C35H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-24,28-30,34,43,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/t23-,24-,28-,29-,30+,34-/m1/s1 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14923 InChIKey OXBHKMHNDGRDCZ-FZFQHCCSSA-I Marvin 26.1 7 2026-09-22 +CPD-14925 SMILE CCCCCC\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-14925 InChI 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InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)35)28-30(25(38)24-19(36)11-17(34)12-21(24)42-28)45-31-27(40)26(39)29(22(13-32)43-31)44-23(37)9-4-14-2-6-16(33)7-3-14/h2-12,22,26-27,29,31-36,39-40H,13H2,1H3/p-1/b9-4+/t22-,26-,27-,29-,31+/m1/s1 C31H27O14 -1 Marvin 26.1 7 2026-09-22 +CPD-14993 InChIKey LKWIXESNIMZHTI-ZNTBQNMRSA-M Marvin 26.1 7 2026-09-22 +CPD-14994 SMILE CC\C=C/C[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14994 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-14994 InChIKey KLLGGGQNRTVBSU-FQSPHKRJSA-M Marvin 26.1 7 2026-09-22 +CPD-14995 SMILE O[C@@H]1[C@@H](O)[C@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@H]1OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C39H31O15 -1 Marvin 26.1 7 2026-09-22 +CPD-14995 InChI InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-37(53-31(46)16-6-21-3-11-24(41)12-4-21)34(48)35(49)39(52-29)54-38-33(47)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,34-35,37,39-44,48-49H,19H2/p-1/b15-5+,16-6+/t29-,34-,35-,37-,39+/m1/s1 C39H31O15 -1 Marvin 26.1 7 2026-09-22 +CPD-14995 InChIKey JYRGUBRIXDOXKK-GFKRHWKYSA-M Marvin 26.1 7 2026-09-22 +CPD-14996 SMILE C[N+](C)(C)C(CCc1ncc(C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=N C13H23N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14996 InChI InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/t9-,10?/m0/s1 C13H23N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-14996 InChIKey FOOBQHKMWYGHCE-RGURZIINSA-N Marvin 26.1 7 2026-09-22 +CPD-14997 SMILE CC1(C)CCc2c(O1)c([O-])cc1Oc3cc([O-])cc(O)c3C(=O)c21 C18H14O6 -2 Marvin 26.1 7 2026-09-22 +CPD-14997 InChI InChI=1S/C18H16O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h5-7,19-21H,3-4H2,1-2H3/p-2 C18H14O6 -2 Marvin 26.1 7 2026-09-22 +CPD-14997 InChIKey JXBWMJZDYVJVIV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-14998 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-14998 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17+,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-14998 InChIKey RKWHWFONKJEUEF-WVXKDWSHSA-N Marvin 26.1 7 2026-09-22 +CPD-14999 SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C32H38O20 0 Marvin 26.1 7 2026-09-22 +CPD-14999 InChI 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OC[C@H]1O[C@@H](OC2=C(OC3=CC(C=C([O-])C3=C2)=[O+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H30O16 0 Marvin 26.1 7 2026-09-22 +CPD-15005 InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 C27H30O16 0 Marvin 26.1 7 2026-09-22 +CPD-15005 InChIKey ULXBEUBSYSSVTP-ZOTFFYTFSA-N Marvin 26.1 7 2026-09-22 +CPD-15006 SMILE COc1cc(ccc1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O9 0 Marvin 26.1 7 2026-09-22 +CPD-15006 InChI InChI=1S/C14H18O9/c1-21-8-4-6(2-3-7(8)16)13(20)23-14-12(19)11(18)10(17)9(5-15)22-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14+/m1/s1 C14H18O9 0 Marvin 26.1 7 2026-09-22 +CPD-15006 InChIKey YROOZUQRTLHXIO-DIACKHNESA-N Marvin 26.1 7 2026-09-22 +CPD-15008 SMILE 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InChI=1S/C21H27N6O18P3/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(44-46(33,34)35)14(29)11(43-20)6-41-48(38,39)45-47(36,37)40-5-10-13(28)15(30)19(42-10)26-3-1-2-9(4-26)21(31)32/h1-4,7-8,10-11,13-16,19-20,28-30H,5-6H2,(H6-,22,23,24,31,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H24N6O18P3 -3 Marvin 26.1 7 2026-09-22 +CPD-15009 InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-K Marvin 26.1 7 2026-09-22 +CPD-15010 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 +CPD-15011 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C50H85N3O26R -1 Marvin 26.1 7 2026-09-22 +CPD-15012 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C26H28O15 0 Marvin 26.1 7 2026-09-22 +CPD-15012 InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1 C26H28O15 0 Marvin 26.1 7 2026-09-22 +CPD-15012 InChIKey ZPPQIOUITZSYAO-MNOAYJSQSA-N Marvin 26.1 7 2026-09-22 +CPD-15014 SMILE CN1[C@@H](Cc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C17H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-15014 InChI InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m0/s1 C17H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-15014 InChIKey KSQNKZMAMGACTL-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +CPD-15015 SMILE OC(CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-15015 InChI 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7 2026-09-22 +CPD-15019 InChI InChI=1S/C10H16N4O11P2/c15-4-1-6(14-8-7(13-10(14)17)9(16)12-3-11-8)24-5(4)2-23-27(21,22)25-26(18,19)20/h3-6,9,15-16H,1-2H2,(H,11,12)(H,13,17)(H,21,22)(H2,18,19,20)/p-3/t4-,5+,6+,9?/m0/s1 C10H13N4O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15019 InChIKey RGCWQFWZZIIGSL-VCXZVJRYSA-K Marvin 26.1 7 2026-09-22 +CPD-15020 SMILE CSCC(=O)[C@@H](O)[C@H](O)COP([O-])([O-])=O C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +CPD-15020 InChI InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h4,6-7,9H,2-3H2,1H3,(H2,10,11,12)/p-2/t4-,6+/m1/s1 C6H11O7PS -2 Marvin 26.1 7 2026-09-22 +CPD-15020 InChIKey JQZPXWYLEQDBGH-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +CPD-15021 SMILE C[C@@H]1O[C@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C33H40O21 0 Marvin 26.1 7 2026-09-22 +CPD-15021 InChI InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 C33H40O21 0 Marvin 26.1 7 2026-09-22 +CPD-15021 InChIKey CAXLTZYEJPQCKD-WHBTYZLHSA-N Marvin 26.1 7 2026-09-22 +CPD-15023 SMILE C[C@@H]1O[C@@H](Oc2cc(O)c3C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(Oc3c2)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-22 +CPD-15023 InChI InChI=1S/C33H40O20/c1-10-19(38)23(42)26(45)31(47-10)48-13-6-14(37)18-15(7-13)49-28(11-2-4-12(36)5-3-11)29(22(18)41)52-33-30(25(44)21(40)17(9-35)51-33)53-32-27(46)24(43)20(39)16(8-34)50-32/h2-7,10,16-17,19-21,23-27,30-40,42-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31-,32-,33-/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-22 +CPD-15023 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InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-25-35-33(5)23-27-37(41)39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-26-36-34(6)24-28-38(42)40(36,9)10/h11-22,25-26,37-38,41-42H,23-24,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,29-15+,30-16+,31-19+,32-20+/t37-,38-/m0/s1 C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-15034 InChIKey YNQCUMWYQVISHF-NAYUYCLGSA-N Marvin 26.1 7 2026-09-22 +CPD-15035 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-15035 InChI InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-15035 InChIKey ZEUCJYOQJTZLFJ-RBCDGZSOSA-K Marvin 26.1 7 2026-09-22 +CPD-15036 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](OS([O-])(=O)=O)C=O C6H6O9S -2 Marvin 26.1 7 2026-09-22 +CPD-15036 InChI InChI=1S/C6H8O9S/c7-2-5(15-16(12,13)14)3(8)1-4(9)6(10)11/h2-3,5,8H,1H2,(H,10,11)(H,12,13,14)/p-2/t3-,5-/m0/s1 C6H6O9S -2 Marvin 26.1 7 2026-09-22 +CPD-15036 InChIKey WFKZEQZRFIPKIF-UCORVYFPSA-L Marvin 26.1 7 2026-09-22 +CPD-15038 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=S)[C@@H](O)[C@H]1O C10H13N5O6PS -1 Marvin 26.1 7 2026-09-22 +CPD-15038 InChI InChI=1S/C10H14N5O6PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(21-10)1-20-22(18,19)23/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,23)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O6PS -1 Marvin 26.1 7 2026-09-22 +CPD-15038 InChIKey UBCPYVAQZGCDJO-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-15039 SMILE CCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15039 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33-,34+,38+,39+,40-,44+/m0/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15039 InChIKey QIBKBVRVOFIKLN-JFUOOTSJSA-I Marvin 26.1 7 2026-09-22 +CPD-15041 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15041 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15041 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15042 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CC5=C4Nc4ccccc4C5=O)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-15042 InChI InChI=1S/C26H28N2O9/c1-2-11-13-7-17-19-14(20(30)12-5-3-4-6-16(12)27-19)8-28(17)24(34)15(13)10-35-25(11)37-26-23(33)22(32)21(31)18(9-29)36-26/h2-6,10-11,13,17-18,21-23,25-26,29,31-33H,1,7-9H2,(H,27,30)/t11-,13+,17+,18-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-15042 InChIKey ODQBQUXGRYBRTP-FWMZWJSFSA-N Marvin 26.1 7 2026-09-22 +CPD-15043 SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(Cc5cc6ccccc6nc45)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O C26H28N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-15043 InChI InChI=1S/C26H28N2O8/c1-2-14-15-8-18-20-13(7-12-5-3-4-6-17(12)27-20)9-28(18)24(33)16(15)11-34-25(14)36-26-23(32)22(31)21(30)19(10-29)35-26/h2-7,11,14-15,18-19,21-23,25-26,29-32H,1,8-10H2/t14-,15+,18+,19-,21-,22+,23-,25+,26+/m1/s1 C26H28N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-15043 InChIKey BNDDTTIRGZIQSE-ZEZHKYRDSA-N Marvin 26.1 7 2026-09-22 +CPD-15044 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1CC=CC[NH+]=C1[O-] C10H16N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-15044 InChI InChI=1S/C10H16N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-2,6-9,13-15H,3-5H2,(H,11,16)/t6-,7-,8-,9-/m1/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-15044 InChIKey HBBIVXDEBCKFIZ-FNCVBFRFSA-N Marvin 26.1 7 2026-09-22 +CPD-15047 SMILE C[C@H]1CC=C2[C@@H](CCCC2(C)C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-15047 InChI InChI=1S/C20H34O/c1-7-19(5,21)13-14-20(6)15(2)10-11-16-17(20)9-8-12-18(16,3)4/h7,11,15,17,21H,1,8-10,12-14H2,2-6H3/t15-,17+,19-,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-15047 InChIKey TXBORCBWDUAHAC-MFHCWRBVSA-N Marvin 26.1 7 2026-09-22 +CPD-15048 SMILE Oc1ccc(cc1)-c1[o+]c2cc(O)c([O-])c(O)c2cc1[O-] C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15048 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15048 InChIKey VGONRPRFJVEJKB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15049 SMILE COc1c2OC(=O)C=Cc2c(OC)c2ccoc12 C13H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15049 InChI InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3 C13H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15049 InChIKey DFMAXQKDIGCMTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15050 SMILE COc1cc(cc(O)c1O)C1=C([O-])C=C2C(O1)=CC([O-])=CC2=[O+]C C17H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15050 InChI InChI=1S/C17H14O7/c1-22-13-5-9(18)6-14-10(13)7-12(20)17(24-14)8-3-11(19)16(21)15(4-8)23-2/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15050 InChIKey XJXMPIWHBIOJSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15051 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C17H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15051 InChI InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17/h3-7H,1-2H3,(H3-,18,19,20,21)/p-1 C17H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15051 InChIKey KZMACGJDUUWFCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15052 SMILE COc1cc(ccc1O)-c1[o+]c2cc(O)cc([O-])c2cc1[O-] C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15052 InChI InChI=1S/C16H12O6/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16/h2-7H,1H3,(H3-,17,18,19,20)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15052 InChIKey XFDQJKDGGOEYPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15053 SMILE COc1cc(ccc1O)C1=C(O)C=C2C([O-])=CC(C=C2O1)=[O+]C C17H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15053 InChI InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20) C17H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15053 InChIKey GNONHFYAESLOCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15055 SMILE COc1c2OC(=O)C=Cc2c([O-])c2ccoc12 C12H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15055 InChI InChI=1S/C12H8O5/c1-15-12-10-7(4-5-16-10)9(14)6-2-3-8(13)17-11(6)12/h2-5,14H,1H3/p-1 C12H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15055 InChIKey XPFCGZWOHNGDSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15056 SMILE 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26.1 7 2026-09-22 +CPD-15121 InChI InChI=1S/C4H3FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H2-,6,7,8,9)/q-1 C4H4FN3O 0 Marvin 26.1 7 2026-09-22 +CPD-15121 InChIKey ZHKLZPILVQSLLN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15122 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cccc(c1)C(=O)c1ccccc1 C22H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15122 InChI InChI=1S/C22H14O6/c23-15-10-16(24)18-17(11-15)28-22(21(27)20(18)26)14-8-4-7-13(9-14)19(25)12-5-2-1-3-6-12/h1-11,23-24,27H/p-1 C22H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15122 InChIKey ZSVFHCCTKLLREN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15123 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C10H13N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15123 InChI InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15123 InChIKey DWRXFEITVBNRMK-JXOAFFINSA-M Marvin 26.1 7 2026-09-22 +CPD-15124 SMILE [O-]C(=O)C[C@@H]1OC(=O)C=C1 C6H5O4 -1 Marvin 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2026-09-22 +CPD-15138 InChI InChI=1S/C10H9NO/c1-7-3-2-4-8-5-6-9(12)11-10(7)8/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-15138 InChIKey XXPVCQMOIBCSDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15139 SMILE Clc1cccc2cccnc12 C9H6ClN 0 Marvin 26.1 7 2026-09-22 +CPD-15139 InChI InChI=1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H C9H6ClN 0 Marvin 26.1 7 2026-09-22 +CPD-15139 InChIKey RUSMDMDNFUYZTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15140 SMILE Oc1ccc2cccc(Cl)c2n1 C9H6ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-15140 InChI InChI=1S/C9H6ClNO/c10-7-3-1-2-6-4-5-8(12)11-9(6)7/h1-5H,(H,11,12) C9H6ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-15140 InChIKey JNXUGJMCFLONJN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15141 SMILE Nc1nc(Cl)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H12ClN5O3 0 Marvin 26.1 7 2026-09-22 +CPD-15141 InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1 C10H12ClN5O3 0 Marvin 26.1 7 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SMILE CC(C)(C)[NH3+] C4H12N 1 Marvin 26.1 7 2026-09-22 +CPD-15151 InChI InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +CPD-15151 InChIKey YBRBMKDOPFTVDT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15152 SMILE COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C47H70O3 0 Marvin 26.1 7 2026-09-22 +CPD-15152 InChI InChI=1S/C47H70O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H70O3 0 Marvin 26.1 7 2026-09-22 +CPD-15152 InChIKey AFTBILPWMUSGIN-MYCGWMCTSA-N Marvin 26.1 7 2026-09-22 +CPD-15153 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C48H72O3 0 Marvin 26.1 7 2026-09-22 +CPD-15153 InChI InChI=1S/C48H72O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H72O3 0 Marvin 26.1 7 2026-09-22 +CPD-15153 InChIKey FLYBTLROCQBHMR-KFSSTAEESA-N Marvin 26.1 7 2026-09-22 +CPD-15154 SMILE [NH3+][C@@H](CSc1cc(C[C@H]([NH3+])C([O-])=O)cc(O)c1O)C([O-])=O C12H16N2O6S 0 Marvin 26.1 7 2026-09-22 +CPD-15154 InChI InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1 C12H16N2O6S 0 Marvin 26.1 7 2026-09-22 +CPD-15154 InChIKey SXISMOAILJWTID-BQBZGAKWSA-N Marvin 26.1 7 2026-09-22 +CPD-15155 SMILE [NH3+][C@@H](Cc1cc(O)c2NC(CSc2c1)C([O-])=O)C([O-])=O C12H13N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-15155 InChI InChI=1S/C12H14N2O5S/c13-6(11(16)17)1-5-2-8(15)10-9(3-5)20-4-7(14-10)12(18)19/h2-3,6-7,14-15H,1,4,13H2,(H,16,17)(H,18,19)/p-1/t6-,7?/m0/s1 C12H13N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-15155 InChIKey ACUWXAUSGNGBKQ-PKPIPKONSA-M Marvin 26.1 7 2026-09-22 +CPD-15156 SMILE OC1CC(=O)c2c(O)cccc2C1 C10H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15156 InChI InChI=1S/C10H10O3/c11-7-4-6-2-1-3-8(12)10(6)9(13)5-7/h1-3,7,11-12H,4-5H2 C10H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15156 InChIKey AQTKGZASUQVMEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15157 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-15157 InChI InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)/p-3/t2-,3-,4+/m1/s1 C5H9NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-15157 InChIKey OHQFMJPEBPCIEQ-JJYYJPOSSA-K Marvin 26.1 7 2026-09-22 +CPD-15158 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(O)C(=N)N=C1[O-] C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +CPD-15158 InChI InChI=1S/C9H14N3O9P/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-15H,2H2,(H2,10,11,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H11N3O9P -3 Marvin 26.1 7 2026-09-22 +CPD-15158 InChIKey QONOHPMEMVHOPP-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +CPD-15159 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-15159 InChI InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1 C9H13N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-15159 InChIKey ZHQJVZLJDXWFFX-RPDRRWSUSA-N Marvin 26.1 7 2026-09-22 +CPD-15163 SMILE O=CC#C C3H2O 0 Marvin 26.1 7 2026-09-22 +CPD-15163 InChI InChI=1S/C3H2O/c1-2-3-4/h1,3H C3H2O 0 Marvin 26.1 7 2026-09-22 +CPD-15163 InChIKey IJNJLGFTSIAHEA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15171 SMILE [O-]C(=O)CCc1cnc[nH]1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15171 InChI InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1 C6H7N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15171 InChIKey ZCKYOWGFRHAZIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15172 SMILE OC1=C2C(=O)C=C(OC2=CC(=O)C1=O)c1ccccc1 C15H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-15172 InChI InChI=1S/C15H8O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,19H C15H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-15172 InChIKey LSQWCIYRGVWPFX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15175 SMILE COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc([O-])c2C(=O)C=C(Oc12)c1ccccc1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15175 InChI InChI=1S/C22H22O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-8,15,17-19,22-23,25-28H,9H2,1H3/p-1/t15-,17-,18+,19-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15175 InChIKey YLOZPZMPWNUOJV-DRASZATQSA-M Marvin 26.1 7 2026-09-22 +CPD-15176 SMILE OC[C@H]1O[C@@H](Oc2cc3OC(=CC(=O)c3c([O-])c2O)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15176 InChI InChI=1S/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/p-1/t14-,17-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15176 InChIKey IPQKDIRUZHOIOM-IAAKTDFRSA-M Marvin 26.1 7 2026-09-22 +CPD-15177 SMILE C\C(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15177 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h8,11,17-18H,6-7,9-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15177 InChIKey CYXMSAANDYUEKO-ATPOGHATSA-K Marvin 26.1 7 2026-09-22 +CPD-15178 SMILE O[C@@H]1C[NH2+][C@@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15178 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15178 InChIKey PMMYEEVYMWASQN-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +CPD-15179 SMILE CC(C)[C@@H](O)CC[C@@H](C)CC([O-])=O C10H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15179 InChI InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1 C10H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15179 InChIKey IQBGVZDRJBTLDN-BDAKNGLRSA-M Marvin 26.1 7 2026-09-22 +CPD-15180 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C10H17O12PR -1 Marvin 26.1 7 2026-09-22 +CPD-15181 SMILE [O-]C(=O)\C=C\C(=C\C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15181 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3- C7H3NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15181 InChIKey WQSLVSOAROUIFS-XLFBNKDWSA-L Marvin 26.1 7 2026-09-22 +CPD-15182 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +CPD-15182 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +CPD-15182 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +CPD-15184 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-22 +CPD-15184 InChI InChI=1S/C14H24N2O9/c1-5(13(21)22)15-12(20)6(2)24-11-9(16-7(3)18)14(23)25-8(4-17)10(11)19/h5-6,8-11,14,17,19,23H,4H2,1-3H3,(H,15,20)(H,16,18)(H,21,22)/p-3/t5-,6+,8+,9+,10+,11+,14-/m0/s1 C14H21N2O9 -3 Marvin 26.1 7 2026-09-22 +CPD-15184 InChIKey ICMUIFDBEVJCQA-GFBFODDVSA-K Marvin 26.1 7 2026-09-22 +CPD-15186 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O C36H57O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15186 InChI InChI=1S/C36H58O10/c1-31(2)16-19-18-8-9-21-33(4)12-11-22(45-30-25(40)23(38)24(39)26(46-30)29(43)44)34(5,17-37)20(33)10-13-36(21,7)35(18,6)15-14-32(19,3)28(42)27(31)41/h8,19-28,30,37-42H,9-17H2,1-7H3,(H,43,44)/p-1/t19-,20+,21+,22-,23-,24-,25+,26-,27-,28+,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15186 InChIKey CZJIMKNMPZTDKL-KYCUXGCASA-M Marvin 26.1 7 2026-09-22 +CPD-15187 SMILE CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C(=O)C1 C36H55O9 -1 Marvin 26.1 7 2026-09-22 +CPD-15187 InChI InChI=1S/C36H56O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-22,24-28,30,37,39-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H55O9 -1 Marvin 26.1 7 2026-09-22 +CPD-15187 InChIKey CBJRVPYJFXDQDY-YHYIZMBSSA-M Marvin 26.1 7 2026-09-22 +CPD-15189 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15189 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15189 InChIKey RUDATBOHQWOJDD-BSWAIDMHSA-M Marvin 26.1 7 2026-09-22 +CPD-15190 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1N)C([O-])=O C37H54NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15190 InChI InChI=1S/C37H55NO2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37(39)40)25-26-36(34)38/h13,15,17,19,21,23,25-27H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,39,40)/p-1/b29-15+,30-17+,31-19+,32-21+,33-23+ C37H54NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15190 InChIKey ZBVQLNVIBOLJDL-LAAQXVIISA-M Marvin 26.1 7 2026-09-22 +CPD-15191 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1N)C([O-])=O C37H54NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15191 InChI InChI=1S/C37H55NO3/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(39)36(33)38/h13,15,17,19,21,23,25-26,39H,8-12,14,16,18,20,22,24,38H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H54NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15191 InChIKey RDJHHAKRFMKPKL-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +CPD-15192 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N)C([O-])=O C38H56NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15192 InChI InChI=1S/C38H57NO3/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27H,9-13,15,17,19,21,23,25,39H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H56NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15192 InChIKey DNPLRSNKHVWUBM-FRICUITQSA-M Marvin 26.1 7 2026-09-22 +CPD-15193 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO 0 Marvin 26.1 7 2026-09-22 +CPD-15193 InChI InChI=1S/C37H57NO/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27H,9-13,16,18,20,22,24,28,38H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H57NO 0 Marvin 26.1 7 2026-09-22 +CPD-15193 InChIKey JGVGCZFKHHNOKU-DUBIXASGSA-N Marvin 26.1 7 2026-09-22 +CPD-15194 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C37H57NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15194 InChI InChI=1S/C37H57NO2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(39)27-36(40-8)37(34)38/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25,38H2,1-8H3/b29-16+,30-18+,31-20+,32-22+,33-24+ C37H57NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15194 InChIKey JTLNJQPPHCEOEJ-FRICUITQSA-N Marvin 26.1 7 2026-09-22 +CPD-15195 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1N C38H59NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15195 InChI InChI=1S/C38H59NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,40H,10-14,16,18,20,22,24,26,39H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+ C38H59NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15195 InChIKey NEHNYHODQZCAIT-NSUIJKAQSA-N Marvin 26.1 7 2026-09-22 +CPD-15196 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C23H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-15196 InChI InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/t17-,19-,20+,21-,23-/m1/s1 C23H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-15196 InChIKey PXUQTDZNOHRWLI-OXUVVOBNSA-N Marvin 26.1 7 2026-09-22 +CPD-15197 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO[C@@H]2C[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C30H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-15197 InChI InChI=1S/C30H36O15/c1-11-4-19(24(35)26(37)22(11)33)42-10-21-25(36)27(38)28(39)30(45-21)44-20-9-14-15(32)7-13(31)8-16(14)43-29(20)12-5-17(40-2)23(34)18(6-12)41-3/h5-9,11,19,21-22,24-28,30,33,35-39H,4,10H2,1-3H3,(H2-,31,32,34)/t11-,19-,21-,22+,24+,25-,26-,27+,28-,30-/m1/s1 C30H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-15197 InChIKey CHZZPXBTKZRHEM-DKJRWSDTSA-N Marvin 26.1 7 2026-09-22 +CPD-15199 SMILE C[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-15199 InChI InChI=1S/C5H11O7P/c1-2-3(6)4(7)5(11-2)12-13(8,9)10/h2-7H,1H3,(H2,8,9,10)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-15199 InChIKey XXQFKXPJJNBLSU-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +CPD-152 SMILE OC(CCCC([O-])=O)(CC([O-])=O)C([O-])=O C8H9O7 -3 Marvin 26.1 7 2026-09-22 +CPD-152 InChI InChI=1S/C8H12O7/c9-5(10)2-1-3-8(15,7(13)14)4-6(11)12/h15H,1-4H2,(H,9,10)(H,11,12)(H,13,14)/p-3/t8-/m0/s1 C8H9O7 -3 Marvin 26.1 7 2026-09-22 +CPD-152 InChIKey LOUWLTSPEXZLSA-QMMMGPOBSA-K Marvin 26.1 7 2026-09-22 +CPD-15202 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1N C36H55NO 0 Marvin 26.1 7 2026-09-22 +CPD-15202 InChI InChI=1S/C36H55NO/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(38)25-26-36(34)37/h13,15,17,19,21,23,25-27,38H,8-12,14,16,18,20,22,24,37H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H55NO 0 Marvin 26.1 7 2026-09-22 +CPD-15202 InChIKey LIWLNTGCTKOWBJ-LAAQXVIISA-N Marvin 26.1 7 2026-09-22 +CPD-15203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C36H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-15203 InChI InChI=1S/C36H54O2/c1-28(2)13-8-14-29(3)15-9-16-30(4)17-10-18-31(5)19-11-20-32(6)21-12-22-33(7)23-24-34-27-35(37)25-26-36(34)38/h13,15,17,19,21,23,25-27,37-38H,8-12,14,16,18,20,22,24H2,1-7H3/b29-15+,30-17+,31-19+,32-21+,33-23+ C36H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-15203 InChIKey GYXOFGKCNHUEPR-LAAQXVIISA-N Marvin 26.1 7 2026-09-22 +CPD-15204 SMILE O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15204 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4+,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15204 InChIKey AEMOLEFTQBMNLQ-AZLKCVHYSA-M Marvin 26.1 7 2026-09-22 +CPD-15205 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15205 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15205 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-22 +CPD-15206 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](Cc2ccccc2)[NH+]=C1[O-] C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15206 InChI InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1 C15H19N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15206 InChIKey QPDMOMIYLJMOQJ-STQMWFEESA-M Marvin 26.1 7 2026-09-22 +CPD-15207 SMILE CC(C)CC1[NH+]=C(O)\C(=C\c2ccccc2)N=C1[O-] C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-15207 InChI InChI=1S/C15H18N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3,(H,16,19)(H,17,18)/b13-9- C15H18N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-15207 InChIKey JYJCBJDZVMKEFV-LCYFTJDESA-N Marvin 26.1 7 2026-09-22 +CPD-15208 SMILE CC(C)\C=C1/N=C([O-])\C(=C\c2ccccc2)\N=C1O C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15208 InChI InChI=1S/C15H16N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)(H,17,18)/p-1/b12-8-,13-9- C15H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15208 InChIKey LCIIOYPBHIZBOD-JMVBYTIWSA-M Marvin 26.1 7 2026-09-22 +CPD-15209 SMILE Oc1ccc(C[C@@H]2N=C([O-])[C@H](Cc3ccc(O)cc3)[NH+]=C2[O-])cc1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15209 InChI InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/p-1/t15-,16-/m0/s1 C18H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15209 InChIKey NGPCLOGFGKJCBP-HOTGVXAUSA-M Marvin 26.1 7 2026-09-22 +CPD-15210 SMILE CC(C)C[C@@H]1N=C([O-])[C@H](CC(C)C)[NH+]=C1[O-] C12H21N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15210 InChI InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/p-1/t9-,10-/m0/s1 C12H21N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15210 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-15211 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15211 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15211 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15212 SMILE [Fe+3].[Fe+3].CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-22 +CPD-15212 InChI InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/q;2*+3/p-1 C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-22 +CPD-15212 InChIKey PZBCTJOTVQDBKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15213 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15213 InChI InChI=1S/C18H16N2O4/c21-15-3-1-9-5-11(15)12-6-10(2-4-16(12)22)8-14-18(24)19-13(7-9)17(23)20-14/h1-6,13-14,21-22H,7-8H2,(H,19,24)(H,20,23)/p-1/t13-,14-/m0/s1 C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15213 InChIKey PYDUENRHWXNYLP-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +CPD-15215 SMILE COC1=CC(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=N C38H57NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15215 InChI InChI=1S/C38H57NO2/c1-28(2)15-10-16-29(3)17-11-18-30(4)19-12-20-31(5)21-13-22-32(6)23-14-24-33(7)25-26-35-34(8)36(40)27-37(41-9)38(35)39/h15,17,19,21,23,25,27,39H,10-14,16,18,20,22,24,26H2,1-9H3/b29-17+,30-19+,31-21+,32-23+,33-25+,39-38? C38H57NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15215 InChIKey FPUKDEHNDKJJGS-PQADOXGHSA-N Marvin 26.1 7 2026-09-22 +CPD-15216 SMILE COc1cc(ccc1N)C([O-])=O C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15216 InChI InChI=1S/C8H9NO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15216 InChIKey JNFGLYJROFAOQP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15217 SMILE C[C@@]12C=CC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15217 InChI InChI=1S/C19H22O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h3,5,11-13,23H,1,4,6-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15217 InChIKey ZOWHLBOPCIHIHW-AODVQFRNSA-M Marvin 26.1 7 2026-09-22 +CPD-15218 SMILE C[C@@]12C3OC3C[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H21O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15218 InChI InChI=1S/C19H22O6/c1-8-5-17-7-18(8,23)4-3-10(17)19-6-9-13(24-9)16(2,15(22)25-19)12(19)11(17)14(20)21/h9-13,23H,1,3-7H2,2H3,(H,20,21)/p-1/t9?,10-,11-,12-,13?,16-,17+,18+,19-/m1/s1 C19H21O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15218 InChIKey XNBWKKYPKJHUKD-SUPOWNCOSA-M Marvin 26.1 7 2026-09-22 +CPD-15219 SMILE C[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15219 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15219 InChIKey QZNPNKJXABGCRC-UYFOZJQFSA-N Marvin 26.1 7 2026-09-22 +CPD-15222 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-15222 InChI InChI=1S/C12H14O2/c1-11(6-3-4-9-13)7-5-8-12(2)10-14/h3-10H,1-2H3/b4-3+,7-5+,11-6+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-15222 InChIKey NOURWHKLHSWPGX-KIUBFKPTSA-N Marvin 26.1 7 2026-09-22 +CPD-15224 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]3n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15224 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15224 InChIKey TWLIQHMEBMINMZ-INFSMZHSSA-M Marvin 26.1 7 2026-09-22 +CPD-15225 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)[nH+]cnc12 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +CPD-15225 InChI InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(31)13-7(39-19)1-37-43(33,34)42-14-8(2-38-44(35,36)41-13)40-20(12(14)32)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/p-1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H23N10O12P2 -1 Marvin 26.1 7 2026-09-22 +CPD-15225 InChIKey PDXMFTWFFKBFIN-XPWFQUROSA-M Marvin 26.1 7 2026-09-22 +CPD-15227 SMILE OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-15227 InChI InChI=1S/C11H18O8/c1-5(2-3-12)10(16)18-4-6-7(13)8(14)9(15)11(17)19-6/h6-9,11-15,17H,1-4H2/t6-,7-,8+,9-,11?/m1/s1 C11H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-15227 InChIKey NABVFHUVYXEKSQ-OGADHKOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15228 SMILE C=C1CCOC1=O C5H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-15228 InChI InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 C5H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-15228 InChIKey GSLDEZOOOSBFGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15229 SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H43N5O12P 3 Marvin 26.1 7 2026-09-22 +CPD-15229 InChI InChI=1S/C19H40N5O12P/c1-19(28)5-32-18(12(27)16(19)24-2)35-14-7(22)3-6(21)13(11(14)26)34-17-9(23)15(36-37(29,30)31)10(25)8(4-20)33-17/h6-18,24-28H,3-5,20-23H2,1-2H3,(H2,29,30,31)/p+3/t6-,7+,8+,9+,10+,11-,12+,13+,14-,15+,16+,17+,18+,19-/m0/s1 C19H43N5O12P 3 Marvin 26.1 7 2026-09-22 +CPD-15229 InChIKey KJWHNKZLQYVMOX-SBBYWOSISA-Q Marvin 26.1 7 2026-09-22 +CPD-15230 SMILE C[NH2+][C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H42N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15230 InChI InChI=1S/C19H37N5O7/c1-19(27)7-28-18(13(26)16(19)24-2)31-15-11(23)5-10(22)14(12(15)25)30-17-9(21)4-3-8(6-20)29-17/h3,9-18,24-27H,4-7,20-23H2,1-2H3/p+5/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18+,19+/m1/s1 C19H42N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15230 InChIKey URWAJWIAIPFPJE-RPMBBHDKSA-S Marvin 26.1 7 2026-09-22 +CPD-15231 SMILE C[NH2+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3OC[C@](C)(O)[C@H]([NH2+]C)[C@H]3O)[C@H]2O)O1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15231 InChI InChI=1S/C20H41N5O7/c1-20(28)8-29-19(14(27)17(20)25-3)32-16-12(23)6-11(22)15(13(16)26)31-18-10(21)5-4-9(30-18)7-24-2/h9-19,24-28H,4-8,21-23H2,1-3H3/p+5/t9-,10+,11-,12+,13-,14+,15+,16-,17+,18+,19+,20-/m0/s1 C20H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15231 InChIKey DNYGXMICFMACRA-XHEDQWPISA-S Marvin 26.1 7 2026-09-22 +CPD-15232 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1O C21H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15232 InChI InChI=1S/C21H41N5O7/c1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20/h5,11-20,25-29H,4,6-9,22-24H2,1-3H3/p+5/t11-,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+/m1/s1 C21H46N5O7 5 Marvin 26.1 7 2026-09-22 +CPD-15232 InChIKey CIDUJQMULVCIBT-GYWOEZHASA-S Marvin 26.1 7 2026-09-22 +CPD-15233 SMILE NOCc1ccc(Br)c(O)c1 C7H8BrNO2 0 Marvin 26.1 7 2026-09-22 +CPD-15233 InChI InChI=1S/C7H8BrNO2/c8-6-2-1-5(4-11-9)3-7(6)10/h1-3,10H,4,9H2 C7H8BrNO2 0 Marvin 26.1 7 2026-09-22 +CPD-15233 InChIKey QNWOSJAGFSUDFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15234 SMILE OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C50H55O30 -1 Marvin 26.1 7 2026-09-22 +CPD-15234 InChI InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p-1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1 C50H55O30 -1 Marvin 26.1 7 2026-09-22 +CPD-15234 InChIKey NXTHTMNXJOEVLR-RBRVVFPSSA-M Marvin 26.1 7 2026-09-22 +CPD-15236 SMILE O[C@H]1[C@H](O)C(=O)[C-](O)C(=O)[C@@H]1O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15236 InChI InChI=1S/C6H7O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,7-9,12H/q-1/t1-,2-,3+ C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15236 InChIKey KWAOGGHHPYHYNN-FFEAPLRNSA-N Marvin 26.1 7 2026-09-22 +CPD-15237 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-22 +CPD-15237 InChI InChI=1S/C143H257N2O71P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(161)198-86(66-60-54-48-42-35-29-23-17-11-5)72-102(163)203-127-104(145-98(159)71-85(65-59-53-47-41-34-28-22-16-10-4)197-99(160)67-61-55-49-43-36-30-24-18-12-6)133(195-81-95-107(166)126(202-101(162)70-84(151)64-58-52-46-40-33-27-21-15-9-3)103(134(200-95)216-219(190,191)192)144-97(158)69-83(150)63-57-51-45-39-32-26-20-14-8-2)201-96(125(127)214-217(184,185)186)82-196-142(140(180)181)74-93(211-143(141(182)183)73-87(152)105(164)121(212-143)88(153)75-146)124(123(213-142)90(155)77-148)207-139-118(177)129(131(215-218(187,188)189)122(206-139)89(154)76-147)209-138-117(176)128(208-137-115(174)108(167)106(165)94(78-149)199-137)116(175)120(205-138)92(157)80-193-135-113(172)109(168)111(170)119(204-135)91(156)79-194-136-114(173)110(169)112(171)130(210-136)132(178)179/h83-96,103-131,133-139,146-157,164-177H,7-82H2,1-6H3,(H,144,158)(H,145,159)(H,178,179)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)(H2,190,191,192)/p-11/t83-,84-,85-,86-,87-,88-,89+,90-,91+,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112+,113+,114-,115-,116-,117+,118+,119-,120-,121-,122-,123-,124-,125-,126-,127-,128+,129-,130+,131-,133-,134-,135+,136+,137-,138+,139-,142-,143-/m1/s1 C143H246N2O71P3 -11 Marvin 26.1 7 2026-09-22 +CPD-15237 InChIKey GUNRHXMLFRYHFF-CEUXQSLOSA-C Marvin 26.1 7 2026-09-22 +CPD-15238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-22 +CPD-15238 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)255-260(214,215)216)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-134(209)147(150(138(245-158)97(181)80-171)257-264(225,226)259-263(223,224)232-70-69-165)250-159-133(208)146(149(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-22 +CPD-15238 InChIKey FZCDNPLWRSBPTA-AUDZSQHPSA-C Marvin 26.1 7 2026-09-22 +CPD-15240 SMILE O[C@@H]1[C@@H](O)[C@@H](Oc2ccc(cc2)[N+]([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C12H12NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-15240 InChI InChI=1S/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/p-1/t7-,8-,9+,10-,12-/m0/s1 C12H12NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-15240 InChIKey QSUILVWOWLUOEU-LIJGXYGRSA-M Marvin 26.1 7 2026-09-22 +CPD-15241 SMILE CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-15241 InChI InChI=1S/C15H26O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,10-11,14-16H,5,7-9H2,1-4H3/b12-6+,13-10+/t14-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-15241 InChIKey PXMCURAOQSNMOZ-MDKMTUDGSA-N Marvin 26.1 7 2026-09-22 +CPD-15242 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-22 +CPD-15242 InChI InChI=1S/C164H298N3O92P5/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(187)234-92(66-60-54-48-42-35-29-23-17-11-5)74-112(189)242-144-114(167-108(185)73-91(65-59-53-47-41-34-28-22-16-10-4)233-109(186)67-61-55-49-43-36-30-24-18-12-6)151(228-86-104-119(194)143(241-111(188)72-90(176)64-58-52-46-40-33-27-21-15-9-3)113(152(237-104)258-262(220,221)222)166-107(184)71-89(175)63-57-51-45-39-32-26-20-14-8-2)240-106(142(144)257-264(225,226)259-263(223,224)232-70-69-165)88-231-163(161(210)211)76-100(252-164(162(212)213)75-93(177)115(190)137(253-164)96(180)79-170)141(140(254-163)98(182)81-172)247-158-133(208)146(149(255-260(214,215)216)138(245-158)97(181)80-171)250-159-134(209)147(150(256-261(217,218)219)139(246-159)99(183)84-227-154-129(204)123(198)126(201)135(243-154)94(178)77-168)249-157-132(207)145(120(195)105(239-157)87-229-153-128(203)121(196)116(191)101(82-173)235-153)248-160-148(125(200)117(192)102(83-174)236-160)251-156-131(206)122(197)118(193)103(238-156)85-230-155-130(205)124(199)127(202)136(244-155)95(179)78-169/h89-106,113-160,168-183,190-209H,7-88,165H2,1-6H3,(H,166,184)(H,167,185)(H,210,211)(H,212,213)(H,223,224)(H,225,226)(H2,214,215,216)(H2,217,218,219)(H2,220,221,222)/p-11/t89-,90-,91-,92-,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116+,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127+,128-,129+,130+,131-,132-,133+,134+,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145+,146-,147-,148-,149-,150-,151-,152-,153+,154+,155+,156-,157-,158-,159+,160-,163-,164-/m1/s1 C164H287N3O92P5 -11 Marvin 26.1 7 2026-09-22 +CPD-15242 InChIKey XXKCSBHBCFUNLE-AUDZSQHPSA-C Marvin 26.1 7 2026-09-22 +CPD-15243 SMILE CC(C)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]21C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-15243 InChI InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22+,23-,24-,25-,27+,28-,29-,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-15243 InChIKey VWYANPOOORUCFJ-MBVQSDBHSA-N Marvin 26.1 7 2026-09-22 +CPD-15244 SMILE CCCCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15244 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15244 InChIKey KADPWMJVUVWQNK-STFCKWFXSA-I Marvin 26.1 7 2026-09-22 +CPD-15245 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C=O)N1C=CC([O-])=NC1=O C9H9N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15245 InChI InChI=1S/C9H10N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-4,6-8,14-15H,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H9N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15245 InChIKey FCMSQGXJQIDTCO-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +CPD-15246 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H86N5O22 -1 Marvin 26.1 7 2026-09-22 +CPD-15246 InChI InChI=1S/C53H86N5O22/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(75-33(60)21-27(2)22-34(61)78-53-48(73-8)47(72-7)43(71-6)28(3)74-53)23-35(62)76-31-26-57(4)38(50(68)58(5)37(31)51(69)70)45(80-52-42(66)39(63)30(24-54)77-52)46-41(65)40(64)44(79-46)36-49(67)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-66H,9-24,26,54H2,1-8H3,(H,69,70)(H,56,59,67)/q-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41-,42+,43?,44?,45?,46?,47+,48+,52?,53-/m0/s1 C53H86N5O22 -1 Marvin 26.1 7 2026-09-22 +CPD-15246 InChIKey HEJAWEPKKJTEID-QNNVJXAASA-N Marvin 26.1 7 2026-09-22 +CPD-15247 SMILE CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C53H85N5O25S -2 Marvin 26.1 7 2026-09-22 +CPD-15247 InChI InChI=1S/C53H86N5O25S/c1-9-10-11-12-13-14-15-16-17-18-19-20-29(77-33(60)21-27(2)22-34(61)80-53-48(75-8)47(74-7)42(73-6)28(3)76-53)23-35(62)78-31-26-57(4)38(50(67)58(5)37(31)51(68)69)44(82-52-40(64)39(63)30(24-54)79-52)45-41(65)46(83-84(70,71)72)43(81-45)36-49(66)56-32(59)25-55-36/h25,27-31,37-48,52-53,63-65H,9-24,26,54H2,1-8H3,(H,68,69)(H,56,59,66)(H,70,71,72)/q-1/p-1/t27?,28?,29?,30?,31-,37-,38?,39+,40+,41+,42?,43?,44?,45?,46+,47+,48+,52?,53-/m0/s1 C53H85N5O25S -2 Marvin 26.1 7 2026-09-22 +CPD-15247 InChIKey MKKDVNOVSUBBCL-QDGXOLTBSA-M Marvin 26.1 7 2026-09-22 +CPD-15248 SMILE CCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC C51H81N5O25S -2 Marvin 26.1 7 2026-09-22 +CPD-15248 InChI InChI=1S/C51H82N5O25S/c1-9-10-11-12-13-14-15-16-17-18-27(75-31(58)19-25(2)20-32(59)78-51-46(73-8)45(72-7)40(71-6)26(3)74-51)21-33(60)76-29-24-55(4)36(48(65)56(5)35(29)49(66)67)42(80-50-38(62)37(61)28(22-52)77-50)43-39(63)44(81-82(68,69)70)41(79-43)34-47(64)54-30(57)23-53-34/h23,25-29,35-46,50-51,61-63H,9-22,24,52H2,1-8H3,(H,66,67)(H,54,57,64)(H,68,69,70)/q-1/p-1/t25?,26?,27?,28?,29-,35-,36?,37+,38+,39+,40?,41?,42?,43?,44+,45+,46+,50?,51-/m0/s1 C51H81N5O25S -2 Marvin 26.1 7 2026-09-22 +CPD-15248 InChIKey VEPHZQFQNJQYNX-RYEZYMTFSA-M Marvin 26.1 7 2026-09-22 +CPD-15249 SMILE CC(C)CCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(C[NH3+])[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)[C-]2N=CC([O-])=[NH+]C2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC([O-])=O C43H66N5O21S -3 Marvin 26.1 7 2026-09-22 +CPD-15249 InChI InChI=1S/C43H68N5O21S/c1-21(2)13-11-9-7-6-8-10-12-14-23(64-28(52)16-22(3)15-27(50)51)17-29(53)65-25-20-47(4)32(41(58)48(5)31(25)42(59)60)37(68-43-34(55)33(54)24(18-44)66-43)38-35(56)39(69-70(61,62)63)36(67-38)30-40(57)46-26(49)19-45-30/h19,21-25,31-39,43,54-56H,6-18,20,44H2,1-5H3,(H,50,51)(H,59,60)(H,46,49,57)(H,61,62,63)/q-1/p-2/t22?,23?,24?,25-,31-,32?,33+,34+,35+,36?,37?,38?,39+,43?/m0/s1 C43H66N5O21S -3 Marvin 26.1 7 2026-09-22 +CPD-15249 InChIKey HFJDNSJIOVRCBP-HAJOSUABSA-L Marvin 26.1 7 2026-09-22 +CPD-15250 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6P -2 Marvin 26.1 7 2026-09-22 +CPD-15250 InChI InChI=1S/C43H89O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-43H,11-34H2,1-10H3,(H2,44,45,46)/p-2/t37-,38-,39-,40-,41-,42-,43+/m1/s1 C43H87O6P -2 Marvin 26.1 7 2026-09-22 +CPD-15250 InChIKey UKQGAMWGTOTQPC-ALOLAALWSA-L Marvin 26.1 7 2026-09-22 +CPD-15251 SMILE CCC(C)CCCC(C)CCCC(C)CCCC(C)C C20H42 0 Marvin 26.1 7 2026-09-22 +CPD-15251 InChI InChI=1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3 C20H42 0 Marvin 26.1 7 2026-09-22 +CPD-15251 InChIKey GGYKPYDKXLHNTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15252 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)C C19H40 0 Marvin 26.1 7 2026-09-22 +CPD-15252 InChI InChI=1S/C19H40/c1-16(2)10-7-12-18(5)14-9-15-19(6)13-8-11-17(3)4/h16-19H,7-15H2,1-6H3 C19H40 0 Marvin 26.1 7 2026-09-22 +CPD-15252 InChIKey XOJVVFBFDXDTEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15253 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15253 InChI InChI=1S/C52H101N3O13P2/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)30-33-63-35-46(64-34-31-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-65-69(59,60)68-70(61,62)66-37-47-49(56)50(57)51(67-47)55-32-29-48(53)54-52(55)58/h29,32,38-47,49-51,56-57H,11-28,30-31,33-37H2,1-10H3,(H,59,60)(H,61,62)(H2,53,54,58)/p-3/t40-,41-,42-,43-,44-,45-,46+,47-,49-,50-,51-/m1/s1 C52H98N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15253 InChIKey JXITWCJAPKTFER-DDEUYAGPSA-K Marvin 26.1 7 2026-09-22 +CPD-15254 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O C18H38N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-15254 InChI InChI=1S/C18H34N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-12,14-18,23-27,29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,14-,15+,16-,17-,18-/m1/s1 C18H38N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-15254 InChIKey FQALWUBUOWECTR-WSWRBCCJSA-R Marvin 26.1 7 2026-09-22 +CPD-15255 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15255 InChI InChI=1S/C49H100O14P2/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-59-33-43(60-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4)34-61-65(57,58)63-49-46(52)44(50)45(51)48(47(49)53)62-64(54,55)56/h35-53H,11-34H2,1-10H3,(H,57,58)(H2,54,55,56)/p-3/t37-,38-,39-,40-,41-,42-,43+,44+,45+,46-,47-,48-,49+/m1/s1 C49H97O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15255 InChIKey ZEUIOZPPYUDCRR-YLALLHFRSA-K Marvin 26.1 7 2026-09-22 +CPD-15256 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H98O11P -1 Marvin 26.1 7 2026-09-22 +CPD-15256 InChI InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/p-1/t37-,38-,39-,40-,41-,42-,43+,44-,45-,46+,47-,48-,49-/m1/s1 C49H98O11P -1 Marvin 26.1 7 2026-09-22 +CPD-15256 InChIKey JTCUWWRWFRHYJL-OFPJJYCCSA-M Marvin 26.1 7 2026-09-22 +CPD-15257 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-15257 InChI InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/p-1/t38-,39-,40-,41-,42-,43-,44+,45+/m1/s1 C46H93NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-15257 InChIKey REWAKYJADCBFMU-BMCGWPBGSA-M Marvin 26.1 7 2026-09-22 +CPD-15258 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO6P 0 Marvin 26.1 7 2026-09-22 +CPD-15258 InChI InChI=1S/C45H94NO6P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-32-49-35-45(36-52-53(47,48)51-34-31-46)50-33-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-45H,11-36,46H2,1-10H3,(H,47,48)/t39-,40-,41-,42-,43-,44-,45+/m1/s1 C45H94NO6P 0 Marvin 26.1 7 2026-09-22 +CPD-15258 InChIKey YCISYUZWCSTBCY-FQWNWDHISA-N Marvin 26.1 7 2026-09-22 +CPD-15259 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-15259 InChI InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 C27H33N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-15259 InChIKey LRXYHMMJJCTUMY-GWXUGYLUSA-N Marvin 26.1 7 2026-09-22 +CPD-15260 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3n(CC=C(C)C)c2c1)C(=O)[C@@H]1CCCN1C4=O C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15260 InChI InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1 C27H33N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15260 InChIKey WEIYXEFMCIRZHC-MWGWWEMPSA-N Marvin 26.1 7 2026-09-22 +CPD-15261 SMILE COc1ccc2c3[C@H](OCC=C(C)C)[C@]4(O)N([C@H]5CC(C)(C)OO[C@H](C=C(C)C)n(c35)c2c1)C(=O)[C@@H]1CCCN1C4=O C32H41N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-15261 InChI InChI=1S/C32H41N3O7/c1-18(2)12-14-40-28-26-21-11-10-20(39-7)16-23(21)34-25(15-19(3)4)41-42-31(5,6)17-24(27(26)34)35-29(36)22-9-8-13-33(22)30(37)32(28,35)38/h10-12,15-16,22,24-25,28,38H,8-9,13-14,17H2,1-7H3/t22-,24-,25+,28-,32+/m0/s1 C32H41N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-15261 InChIKey ACGHJVZDNQZJOV-BMOJZYMJSA-N Marvin 26.1 7 2026-09-22 +CPD-15262 SMILE COc1ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15262 InChI InChI=1S/C22H27N3O3/c1-13(2)6-9-17-16(15-8-7-14(28-3)11-18(15)23-17)12-19-22(27)25-10-4-5-20(25)21(26)24-19/h6-8,11,19-20,23H,4-5,9-10,12H2,1-3H3,(H,24,26)/p-1/t19-,20-/m0/s1 C22H26N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15262 InChIKey XNRPVPHNDQHWLJ-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +CPD-15263 SMILE CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15263 InChI InChI=1S/C21H25N3O2/c1-13(2)9-10-17-15(14-6-3-4-7-16(14)22-17)12-18-21(26)24-11-5-8-19(24)20(25)23-18/h3-4,6-7,9,18-19,22H,5,8,10-12H2,1-2H3,(H,23,25)/p-1/t18-,19-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15263 InChIKey GLWYBXPXOSKQAW-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +CPD-15264 SMILE CC(C)=CCc1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15264 InChI InChI=1S/C21H25N3O3/c1-12(2)5-8-16-15(14-7-6-13(25)10-17(14)22-16)11-18-21(27)24-9-3-4-19(24)20(26)23-18/h5-7,10,18-19,22,25H,3-4,8-9,11H2,1-2H3,(H,23,26)/p-1/t18-,19-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15264 InChIKey CBQDILZSSFDSDL-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +CPD-15265 SMILE [O-]C1=N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@@H]12 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15265 InChI InChI=1S/C16H17N3O2/c20-15-14-6-3-7-19(14)16(21)13(18-15)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,18,20)/p-1/t13-,14-/m0/s1 C16H16N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15265 InChIKey RYFZBPVMVYTEKZ-KBPBESRZSA-M Marvin 26.1 7 2026-09-22 +CPD-15266 SMILE COc1ccc2c3C[C@@H]4N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-15266 InChI InChI=1S/C22H25N3O3/c1-12(2)9-18-20-15(14-7-6-13(28-3)10-16(14)23-20)11-19-21(26)24-8-4-5-17(24)22(27)25(18)19/h6-7,9-10,17-19,23H,4-5,8,11H2,1-3H3/t17-,18-,19-/m0/s1 C22H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-15266 InChIKey DBEYVIGIPJSTOR-FHWLQOOXSA-N Marvin 26.1 7 2026-09-22 +CPD-15267 SMILE CC(C)=C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N1CCC[C@H]1C2=O C21H23N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-15267 InChI InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1 C21H23N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-15267 InChIKey LQXCSIKDOISJTI-BZSNNMDCSA-N Marvin 26.1 7 2026-09-22 +CPD-15268 SMILE COc1ccc2c3[C@H](O)[C@]4(O)N([C@@H](C=C(C)C)c3[nH]c2c1)C(=O)[C@@H]1CCCN1C4=O C22H25N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15268 InChI InChI=1S/C22H25N3O5/c1-11(2)9-16-18-17(13-7-6-12(30-3)10-14(13)23-18)19(26)22(29)21(28)24-8-4-5-15(24)20(27)25(16)22/h6-7,9-10,15-16,19,23,26,29H,4-5,8H2,1-3H3/t15-,16-,19-,22+/m0/s1 C22H25N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15268 InChIKey CPHRCQUGNAGVIB-FWJAZRMLSA-N Marvin 26.1 7 2026-09-22 +CPD-15269 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-15269 InChI InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)30-16-7-10(23)6-15-11(16)2-4-14(29-15)9-1-3-12(24)13(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/t17-,18-,19+,20-,21-/m1/s1 C21H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-15269 InChIKey RXQNESSHTIRLBK-YMQHIKHWSA-N Marvin 26.1 7 2026-09-22 +CPD-15272 SMILE OC[C@H]1O[C@@H](Oc2cc([O-])cc3[o+]c(ccc23)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-15272 InChI InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)29-16-8-12(24)7-15-13(16)5-6-14(28-15)10-1-3-11(23)4-2-10/h1-8,17-22,25-27H,9H2,(H-,23,24)/t17-,18-,19+,20-,21-/m1/s1 C21H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-15272 InChIKey SRKBASTXQAAMHZ-YMQHIKHWSA-N Marvin 26.1 7 2026-09-22 +CPD-15273 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15273 InChI InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/p-1/t16-,17-/m0/s1 C21H24N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15273 InChIKey KUGNSEAHJVSMAJ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +CPD-15274 SMILE CC1(C)[C@@H]2CC34CCCN3C(=O)C2(C[C@]11Nc2ccccc2C1=O)N=C4[O-] C21H22N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15274 InChI InChI=1S/C21H23N3O3/c1-18(2)14-10-19-8-5-9-24(19)17(27)20(14,23-16(19)26)11-21(18)15(25)12-6-3-4-7-13(12)22-21/h3-4,6-7,14,22H,5,8-11H2,1-2H3,(H,23,26)/p-1/t14-,19?,20?,21+/m0/s1 C21H22N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15274 InChIKey MWOFPQAPILIIPR-XJPVNGNMSA-M Marvin 26.1 7 2026-09-22 +CPD-15275 SMILE Oc1ccc(cc1)C(=O)CCc1c(O)cc(O)cc1O C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-15275 InChI InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)13(18)6-5-12-14(19)7-11(17)8-15(12)20/h1-4,7-8,16-17,19-20H,5-6H2 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-15275 InChIKey BGXMCVFPVOOLOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15276 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-15276 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-15276 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-15277 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5S 0 Marvin 26.1 7 2026-09-22 +CPD-15277 InChI InChI=1S/C12H20N4O5S/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5S 0 Marvin 26.1 7 2026-09-22 +CPD-15277 InChIKey CSTNDZVKJNPMIG-PTZMPWRZSA-N Marvin 26.1 7 2026-09-22 +CPD-15279 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)S(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C17H25N5O8S -2 Marvin 26.1 7 2026-09-22 +CPD-15279 InChI InChI=1S/C17H27N5O8S/c1-22(2,3)12(16(28)29)6-9-7-19-17(20-9)31(30)8-11(15(26)27)21-13(23)5-4-10(18)14(24)25/h7,10-12H,4-6,8,18H2,1-3H3,(H4-,19,20,21,23,24,25,26,27,28,29)/p-2/t10-,11-,12-,31?/m0/s1 C17H25N5O8S -2 Marvin 26.1 7 2026-09-22 +CPD-15279 InChIKey SJHLSLUUWIBQNS-TYLCEOGASA-L Marvin 26.1 7 2026-09-22 +CPD-15280 SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-15280 InChI 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O[C@H](CC(=O)OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C25H23O15 -1 Marvin 26.1 7 2026-09-22 +CPD-15284 InChI InChI=1S/C25H24O15/c26-10-4-13(28)11-6-17(23(38-16(11)5-10)9-1-2-12(27)14(29)3-9)39-25-22(34)21(33)20(32)18(40-25)8-37-19(31)7-15(30)24(35)36/h1-6,15,18,20-22,25,30,32-34H,7-8H2,(H4-,26,27,28,29,35,36)/p-1/t15-,18-,20-,21+,22-,25-/m1/s1 C25H23O15 -1 Marvin 26.1 7 2026-09-22 +CPD-15284 InChIKey ROSVQRYSFQBSRT-FOQZLENISA-M Marvin 26.1 7 2026-09-22 +CPD-15285 SMILE C[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-15285 InChI InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-15285 InChIKey CYZKJBZEIFWZSR-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD-15286 SMILE OC[C@H]1O[C@@H](OC(=O)C[C@H](O)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C10H15O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15286 InChI 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O[C@H]1[C@H](O)[C@H]2COC(=O)CC(O)C(=O)OC[C@@H]3O[C@H](Oc4cc([O-])cc5[o+]c(c(O[C@H](O2)[C@@H]1O)cc45)-c1ccc(O)c(O)c1)[C@@H](O)[C@H](O)[C@H]3O C31H32O19 0 Marvin 26.1 7 2026-09-22 +CPD-15295 InChI InChI=1S/C31H32O19/c32-11-4-16-12-6-18(28(46-16)10-1-2-13(33)14(34)3-10)48-31-27(42)24(39)22(37)19(49-31)8-44-21(36)7-15(35)29(43)45-9-20-23(38)25(40)26(41)30(50-20)47-17(12)5-11/h1-6,15,19-20,22-27,30-31,35,37-42H,7-9H2,(H2-,32,33,34)/t15?,19-,20+,22-,23+,24+,25-,26+,27-,30+,31-/m1/s1 C31H32O19 0 Marvin 26.1 7 2026-09-22 +CPD-15295 InChIKey QFZHDMKCXNVVKG-IARMHKLFSA-N Marvin 26.1 7 2026-09-22 +CPD-15297 SMILE COc1cc(C=CC(=O)OC[C@H]2O[C@@H](Oc3cc4C[C@H](C([O-])=O)[N+](=CC=C5C[C@H]([NH2+]C(=C5)C([O-])=O)C([O-])=O)c4cc3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +CPD-15297 InChI InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/p-1/t19-,21+,26+,28+,29-,30+,34+/m0/s1 C34H33N2O16 -1 Marvin 26.1 7 2026-09-22 +CPD-15297 InChIKey BRMDRKOAVZEJCS-WJBZLOKGSA-M Marvin 26.1 7 2026-09-22 +CPD-15299 SMILE CC(C)c1cc(c(C)cc1OC(=O)N1CCCCC1)[N+](C)(C)C C19H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-15299 InChI InChI=1S/C19H31N2O2/c1-14(2)16-13-17(21(4,5)6)15(3)12-18(16)23-19(22)20-10-8-7-9-11-20/h12-14H,7-11H2,1-6H3/q+1 C19H31N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-15299 InChIKey DAWHVWFOONWLEZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-153 SMILE [O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O C8H7O6 -3 Marvin 26.1 7 2026-09-22 +CPD-153 InChI InChI=1S/C8H10O6/c9-6(10)3-1-2-5(8(13)14)4-7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b5-4- C8H7O6 -3 Marvin 26.1 7 2026-09-22 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InChI=1S/C39H68O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33,40-41H,9-25H2,1-8H3 C39H68O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-15301 InChIKey UVCQOKDZGIAHDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15302 SMILE C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC([O-])=[NH+]c1c(O)ccc(C([O-])=O)c1O)C(=O)C=C4 C24H26NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-15302 InChI InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/p-1/t12-,15+,20+,22-,23+,24+/m1/s1 C24H26NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-15302 InChIKey CSOMAHTTWTVBFL-OFBLZTNGSA-M Marvin 26.1 7 2026-09-22 +CPD-15303 SMILE [O-]C(=O)[C@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15303 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m1/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15303 InChIKey DWAKNKKXGALPNW-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-15304 SMILE c1ccc2c(c1)[nH]c1c[nH+]ccc21 C11H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-15304 InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H/p+1 C11H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-15304 InChIKey AIFRHYZBTHREPW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15305 SMILE OC[C@@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15305 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6+/m1/s1 C9H11N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-15305 InChIKey ZGVMPFVEKWHFKX-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +CPD-15306 SMILE C[C@@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15306 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15306 InChIKey LHQIJBMDNUYRAM-AWFVSMACSA-O Marvin 26.1 7 2026-09-22 +CPD-15307 SMILE c1cnc2ncncc2n1 C6H4N4 0 Marvin 26.1 7 2026-09-22 +CPD-15307 InChI InChI=1S/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4H C6H4N4 0 Marvin 26.1 7 2026-09-22 +CPD-15307 InChIKey CPNGPNLZQNNVQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15308 SMILE OC[C@H](O)[C@@H](O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15308 InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1/t4-,6-/m0/s1 C9H11N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-15308 InChIKey ZGVMPFVEKWHFKX-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +CPD-15309 SMILE Oc1nc([O-])c2nccnc2n1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15309 InChI InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)/p-1 C6H3N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15309 InChIKey UYEUUXMDVNYCAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15310 SMILE C[C@H](O)[C@H](O)c1cnc2[NH+]=C([O-])NC(O)c2n1 C9H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-15310 InChI InChI=1S/C9H12N4O4/c1-3(14)6(15)4-2-10-7-5(11-4)8(16)13-9(17)12-7/h2-3,6,8,14-16H,1H3,(H2,10,12,13,17)/t3-,6-,8?/m0/s1 C9H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-15310 InChIKey AEKCRCJCGPCCRN-PRKKPRNGSA-N Marvin 26.1 7 2026-09-22 +CPD-15311 SMILE C[C@H](O)[C@@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15311 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15311 InChIKey LHQIJBMDNUYRAM-BBIVZNJYSA-O Marvin 26.1 7 2026-09-22 +CPD-15312 SMILE C[C@@H](O)[C@H](O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15312 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h2-3,6,15-16H,1H3,(H3,10,11,13,14,17)/p+1/t3-,6+/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15312 InChIKey LHQIJBMDNUYRAM-CVYQJGLWSA-O Marvin 26.1 7 2026-09-22 +CPD-15313 SMILE C[C@@H](O)[C@@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15313 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m1/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15313 InChIKey LNXRKRFGNHXANN-AWFVSMACSA-O Marvin 26.1 7 2026-09-22 +CPD-15314 SMILE C[C@H](O)[C@H](O)c1cnc2C(O)=NC(=[NH2+])Nc2n1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15314 InChI InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-5-7(12-4)13-9(10)14-8(5)17/h2-3,6,15-16H,1H3,(H3,10,12,13,14,17)/p+1/t3-,6-/m0/s1 C9H12N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15314 InChIKey LNXRKRFGNHXANN-DZSWIPIPSA-O Marvin 26.1 7 2026-09-22 +CPD-15315 SMILE COC(=O)c1ccccc1N C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15315 InChI InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15315 InChIKey VAMXMNNIEUEQDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15316 SMILE CC(=O)OC\C=C\c1ccccc1 C11H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-15316 InChI InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+ C11H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-15316 InChIKey WJSDHUCWMSHDCR-VMPITWQZSA-N Marvin 26.1 7 2026-09-22 +CPD-15317 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15317 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5?/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15317 InChIKey KTVPXOYAKDPRHY-SOOFDHNKSA-L Marvin 26.1 7 2026-09-22 +CPD-15318 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15318 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15318 InChIKey KTVPXOYAKDPRHY-AIHAYLRMSA-L Marvin 26.1 7 2026-09-22 +CPD-15319 SMILE CC(O)(C[C@H]([NH3+])C([O-])=O)C([O-])=O C6H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15319 InChI InChI=1S/C6H11NO5/c1-6(12,5(10)11)2-3(7)4(8)9/h3,12H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,6?/m0/s1 C6H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15319 InChIKey ONTAOGAXMOTXQW-FWRGRRDFSA-M Marvin 26.1 7 2026-09-22 +CPD-15320 SMILE [NH3+][C@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-15320 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m1/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-15320 InChIKey ZFLDWYJOQSXISF-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +CPD-15321 SMILE [NH3+][C@@H](CONC([O-])=[NH2+])C([O-])=O C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-15321 InChI InChI=1S/C4H9N3O4/c5-2(3(8)9)1-11-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-15321 InChIKey ZFLDWYJOQSXISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD-15322 SMILE [NH3+][C@@H](CCc1ccccc1)C([O-])=O C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15322 InChI InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15322 InChIKey JTTHKOPSMAVJFE-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-15323 SMILE OC(CC([O-])=O)(Cc1ccccc1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15323 InChI InChI=1S/C11H12O5/c12-9(13)7-11(16,10(14)15)6-8-4-2-1-3-5-8/h1-5,16H,6-7H2,(H,12,13)(H,14,15)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15323 InChIKey ZNAJIKYTBCGAQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-15324 SMILE OC(C(Cc1ccccc1)C([O-])=O)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15324 InChI InChI=1S/C11H12O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8-9,12H,6H2,(H,13,14)(H,15,16)/p-2 C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15324 InChIKey SDRCJDXJFGYTRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-15325 SMILE [O-]C(=O)C(Cc1ccccc1)C(=O)C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15325 InChI InChI=1S/C11H10O5/c12-9(11(15)16)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-15325 InChIKey FQQOIIGFBAVLQP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-15326 SMILE [O-]C(=O)C(=O)CCc1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15326 InChI InChI=1S/C10H10O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)/p-1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15326 InChIKey PPKAIMDMNWBOKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15327 SMILE CC(C)C[C@H](N=C([O-])[C@H](CCc1ccccc1)N=C([O-])C[NH+]1CCOCC1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-15327 InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/p-3/t31-,32-,33-,34-,40+/m0/s1 C40H54N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-15327 InChIKey BLMPQMFVWMYDKT-NZTKNTHTSA-K Marvin 26.1 7 2026-09-22 +CPD-15328 SMILE [NH3+]CCCC[C@H]([NH2+][C@@H](CCc1ccccc1)C([O-])=O)C(=O)N1CCCC1C([O-])=O C21H31N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15328 InChI InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18?/m0/s1 C21H31N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-15328 InChIKey RLAWWYSOJDYHDC-UBFHEZILSA-N Marvin 26.1 7 2026-09-22 +CPD-15329 SMILE CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC([O-])=O)C1=O C24H27N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15329 InChI InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/p-1/t19-,20-/m0/s1 C24H27N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15329 InChIKey XPCFTKFZXHTYIP-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +CPD-15332 SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15332 InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15332 InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15344 SMILE C[C@H](C(=O)C([O-])=O)c1ccccc1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15344 InChI InChI=1S/C10H10O3/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)/p-1/t7-/m0/s1 C10H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15344 InChIKey AXLLOSUYAVXOIN-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-15345 SMILE C[C@H]([C@H]([NH3+])C([O-])=O)c1ccccc1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15345 InChI InChI=1S/C10H13NO2/c1-7(9(11)10(12)13)8-5-3-2-4-6-8/h2-7,9H,11H2,1H3,(H,12,13)/t7-,9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15345 InChIKey IRZQDMYEJPNDEN-CBAPKCEASA-N Marvin 26.1 7 2026-09-22 +CPD-15346 SMILE CC(C)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](Oc3ccc(C[C@H]4N=C([O-])[C@@H](N=C([O-])CN=C([O-])[C@H](CO)N=C([O-])[C@H](N=C([O-])[C@@H]([NH+]=C4[O-])[C@@H](O)[C@@H]4CNC(=[NH2+])N4)[C@@H](O)[C@@H]4CNC(=[NH2+])N4[C@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](C)c4ccccc4)cc3)[C@@H](O)[C@H]2O)[C@H]1O C58H81N12O26 -3 Marvin 26.1 7 2026-09-22 +CPD-15346 InChI InChI=1S/C58H84N12O26/c1-21(2)13-33(75)94-47-39(78)30(19-72)92-56(45(47)84)95-46-31(20-73)93-55(44(83)41(46)80)91-25-11-9-23(10-12-25)14-26-49(86)68-35(37(76)27-15-62-57(59)66-27)52(89)69-36(38(77)29-16-63-58(60)70(29)53-42(81)40(79)43(82)54(90)96-53)51(88)65-28(18-71)48(85)61-17-32(74)67-34(50(87)64-26)22(3)24-7-5-4-6-8-24/h4-12,21-22,26-31,34-47,53-56,71-73,76-84,90H,13-20H2,1-3H3,(H2,60,63)(H,61,85)(H,64,87)(H,65,88)(H,67,74)(H,68,86)(H,69,89)(H3,59,62,66)/p-3/t22-,26+,27-,28-,29-,30+,31+,34-,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,45-,46+,47-,53-,54-,55-,56+/m0/s1 C58H81N12O26 -3 Marvin 26.1 7 2026-09-22 +CPD-15346 InChIKey HGEQEKWFMRZMKT-ONIHXMSRSA-K Marvin 26.1 7 2026-09-22 +CPD-15348 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2COP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15348 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)6(15)9(18)12(25-3)26-10-4(2-23-27(20,21)22)24-11(19)8(17)7(10)16/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15348 InChIKey UUNDNXAUGOYPPT-ASMJPISFSA-L Marvin 26.1 7 2026-09-22 +CPD-15349 SMILE OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15349 InChI InChI=1S/C12H23O14P/c13-3-12(19)10(6(15)4(14)1-23-12)26-11-9(18)8(17)7(16)5(25-11)2-24-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15349 InChIKey AASZVRNECXIAGT-GWRCVIBKSA-L Marvin 26.1 7 2026-09-22 +CPD-15351 SMILE CC(=O)[C@H]1O[C@@H](Oc2ccc(\C=C(/C)\C(\[O-])=N\[C@@H]3[C@@H](O)[C@@H]4OCO[C@@H]4[C@H](O)[C@H]3O)cc2O)[C@@H](O)[C@@H]1O C23H28NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-15351 InChI InChI=1S/C23H29NO12/c1-8(22(32)24-13-14(27)16(29)21-20(15(13)28)33-7-34-21)5-10-3-4-12(11(26)6-10)35-23-18(31)17(30)19(36-23)9(2)25/h3-6,13-21,23,26-31H,7H2,1-2H3,(H,24,32)/p-1/b8-5+/t13-,14-,15+,16+,17-,18-,19+,20-,21+,23+/m0/s1 C23H28NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-15351 InChIKey YQYJSBFKSSDGFO-YFPNOICHSA-M Marvin 26.1 7 2026-09-22 +CPD-15352 SMILE CO[C@@H]1[C@H](C)O[C@H](OCC(=O)[C@H]2O[C@@H](Oc3ccc(\C=C(/C)\C(\[O-])=N\[C@@H]4[C@@H](CO)O[C@H]([C@@H]4O)n4cnc5c(ncnc45)N(C)C)cc3O)[C@@H](O)[C@@H]2O)[C@@H](C)[C@H]1OC C37H49N6O14 -1 Marvin 26.1 7 2026-09-22 +CPD-15352 InChI InChI=1S/C37H50N6O14/c1-16(34(50)41-24-23(12-44)55-35(26(24)47)43-15-40-25-32(42(4)5)38-14-39-33(25)43)10-19-8-9-22(20(45)11-19)56-37-28(49)27(48)31(57-37)21(46)13-53-36-17(2)29(51-6)30(52-7)18(3)54-36/h8-11,14-15,17-18,23-24,26-31,35-37,44-45,47-49H,12-13H2,1-7H3,(H,41,50)/p-1/b16-10+/t17-,18-,23+,24+,26+,27-,28-,29+,30+,31+,35+,36-,37+/m0/s1 C37H49N6O14 -1 Marvin 26.1 7 2026-09-22 +CPD-15352 InChIKey NNAYAGCYEIUGRC-CKMIHJLVSA-M Marvin 26.1 7 2026-09-22 +CPD-15353 SMILE COc1ccc(\C=C(/N)\C(\O)=N\[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1O C22H27N7O6 0 Marvin 26.1 7 2026-09-22 +CPD-15353 InChI InChI=1S/C22H27N7O6/c1-28(2)19-17-20(25-9-24-19)29(10-26-17)22-18(32)16(15(8-30)35-22)27-21(33)12(23)6-11-4-5-14(34-3)13(31)7-11/h4-7,9-10,15-16,18,22,30-32H,8,23H2,1-3H3,(H,27,33)/b12-6-/t15-,16-,18-,22-/m1/s1 C22H27N7O6 0 Marvin 26.1 7 2026-09-22 +CPD-15353 InChIKey UKSNPQPAROIFBP-NDHCZCPUSA-N Marvin 26.1 7 2026-09-22 +CPD-15358 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-15358 InChI InChI=1S/C20H20N2O11/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31)/p-2/t11-,12-/m0/s1 C20H18N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-15358 InChIKey KLXJDVFEFZPIMN-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-15360 SMILE CC(C)=CCNc1nc([S-])nc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H18N5O10P2R2S -3 Marvin 26.1 7 2026-09-22 +CPD-15361 SMILE CCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15361 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h11-12,27-30,34-36,40,49,52-53H,4-10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15361 InChIKey PREOMQKNJXWCLZ-ZHLMIUQRSA-I Marvin 26.1 7 2026-09-22 +CPD-15362 SMILE CCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15362 InChI InChI=1S/C41H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,20-21,28-30,34-36,40,51-52H,4-10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15362 InChIKey LAECEUXZOONXDY-NWGWHIGPSA-I Marvin 26.1 7 2026-09-22 +CPD-15363 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15363 InChI InChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h11-12,28-30,34-36,40,51-52H,4-10,13-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15363 InChIKey ZDRKXADSROCWCG-FVLDFCIYSA-I Marvin 26.1 7 2026-09-22 +CPD-15364 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15364 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11,14,25-28,32-34,38,47,50-51H,4-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15364 InChIKey BHVZCCKRRPYXCV-MGNVXPIMSA-I Marvin 26.1 7 2026-09-22 +CPD-15365 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15365 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-13-16-27(47)17-14-11-9-7-8-10-12-15-18-30(49)68-22-21-41-29(48)19-20-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h5-6,11,14,25-28,32-34,38,47,50-51H,4,7-10,12-13,15-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b6-5-,14-11-/t27-,28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15365 InChIKey QEBZGOIPMJEISG-APEVUUACSA-I Marvin 26.1 7 2026-09-22 +CPD-15366 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15366 InChI InChI=1S/C41H72N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h13,16,27-30,34-36,40,49,52-53H,4-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15366 InChIKey JJYIVZKVZZSDMC-GXVFDTDKSA-I Marvin 26.1 7 2026-09-22 +CPD-15367 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15367 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16,27-30,34-36,40,49,52-53H,4,7-12,14-15,17-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15367 InChIKey YXBOBEUNDFMUCP-UBNAOBJYSA-I Marvin 26.1 7 2026-09-22 +CPD-15368 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15368 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-28,30,34-36,40,49,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15368 InChIKey NQXRRZBOZBKGIU-MHAUFEDZSA-I Marvin 26.1 7 2026-09-22 +CPD-15369 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15369 InChI InChI=1S/C41H72N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h11,14,26-30,34-36,40,49-50,53-54H,4-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15369 InChIKey CHMQNMKVOYFHHX-SGPQCWJRSA-I Marvin 26.1 7 2026-09-22 +CPD-15370 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15370 InChI 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InChI=1S/C20H36N6O8/c1-10(22)16(28)26-14(20(33)34)7-8-15(27)25-13(6-4-5-9-21)18(30)23-11(2)17(29)24-12(3)19(31)32/h10-14H,4-9,21-22H2,1-3H3,(H,23,30)(H,24,29)(H,25,27)(H,26,28)(H,31,32)(H,33,34)/p-4/t10-,11+,12+,13-,14-/m0/s1 C20H32N6O8 -4 Marvin 26.1 7 2026-09-22 +CPD-15384 InChIKey MCIBYIIODNXVSL-ZSLBOAEBSA-J Marvin 26.1 7 2026-09-22 +CPD-15385 SMILE COC([O-])=N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n12)C(=O)OC C21H27N6O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15385 InChI InChI=1S/C21H28N6O10/c1-8-9(5-10(29)12(19(33)35-3)24-21(34)36-4)27-17(32)13-16(25(2)20(27)23-8)26(7-22-13)18-15(31)14(30)11(6-28)37-18/h7,10-12,14-15,18,28-31H,5-6H2,1-4H3,(H,24,34)/p-1/t10?,11-,12+,14-,15-,18-/m1/s1 C21H27N6O10 -1 Marvin 26.1 7 2026-09-22 +CPD-15385 InChIKey OBCAXUIWCCSJPT-JPZHCBQBSA-M Marvin 26.1 7 2026-09-22 +CPD-15386 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=O)n1 C13H15N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15386 InChI InChI=1S/C13H15N5O5/c1-5-2-17-11(22)7-10(16-13(17)15-5)18(4-14-7)12-9(21)8(20)6(3-19)23-12/h2,4,6,8-9,12,19-21H,3H2,1H3,(H,15,16)/t6-,8-,9-,12-/m1/s1 C13H15N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15386 InChIKey QUZQVVNSDQCAOL-WOUKDFQISA-N Marvin 26.1 7 2026-09-22 +CPD-15387 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C14H17N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15387 InChI InChI=1S/C14H17N5O5/c1-6-3-18-12(23)8-11(17(2)14(18)16-6)19(5-15-8)13-10(22)9(21)7(4-20)24-13/h3,5,7,9-10,13,20-22H,4H2,1-2H3/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15387 InChIKey JCZSFCLRSONYLH-QYVSTXNMSA-N Marvin 26.1 7 2026-09-22 +CPD-15388 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1C C14H17N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15388 InChI InChI=1S/C14H17N5O5/c1-5-6(2)19-12(23)8-11(17-14(19)16-5)18(4-15-8)13-10(22)9(21)7(3-20)24-13/h4,7,9-10,13,20-22H,3H2,1-2H3,(H,16,17)/t7-,9-,10-,13-/m1/s1 C14H17N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15388 InChIKey BINGDNLMMYSZFR-QYVSTXNMSA-N Marvin 26.1 7 2026-09-22 +CPD-15389 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C15H19N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15389 InChI InChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10-,11-,14-/m1/s1 C15H19N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-15389 InChIKey HOEIPINIBKBXTJ-IDTAVKCVSA-N Marvin 26.1 7 2026-09-22 +CPD-15390 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +CPD-15390 InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(5(2-16)21-6)22-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +CPD-15390 InChIKey YOULUYQLPWJYAF-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +CPD-15391 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])([O-])=O)[C@@H](CO)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-15391 InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)20-7)21-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-15391 InChIKey UEUPTUCWIHOIMK-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +CPD-15392 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +CPD-15392 InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +CPD-15392 InChIKey FVSAHFFHPOLBLL-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +CPD-15393 SMILE OC[C@H]1O[C@H](C[C@@H]1OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15393 InChI InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15393 InChIKey LXKGKXYIAAKOCT-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +CPD-15399 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C(=O)n2c1CCC([NH3+])C([O-])=O C17H22N6O7 0 Marvin 26.1 7 2026-09-22 +CPD-15399 InChI InChI=1S/C17H22N6O7/c1-6-8(3-2-7(18)16(28)29)23-14(27)10-13(21-17(23)20-6)22(5-19-10)15-12(26)11(25)9(4-24)30-15/h5,7,9,11-12,15,24-26H,2-4,18H2,1H3,(H,20,21)(H,28,29)/t7?,9-,11-,12-,15-/m1/s1 C17H22N6O7 0 Marvin 26.1 7 2026-09-22 +CPD-15399 InChIKey LJPGDRLVCXGOBU-MEUKVILTSA-N Marvin 26.1 7 2026-09-22 +CPD-154 SMILE OC[C@H]1OC(=O)[C@@H](NC([*])=O)[C@@H](O)[C@@H]1O C7H10NO6R 0 Marvin 26.1 7 2026-09-22 +CPD-15400 SMILE [CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C10H13N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15400 InChI InChI=1S/C10H12N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/p+1/t4-,6-,7-,10-/m1/s1 C10H13N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-15400 InChIKey FMJPFPZKXLRBOJ-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +CPD-15401 SMILE CN1c2nc(C)c(CCC([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C18H24N6O7 0 Marvin 26.1 7 2026-09-22 +CPD-15401 InChI InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8?,10-,12-,13-,16-/m1/s1 C18H24N6O7 0 Marvin 26.1 7 2026-09-22 +CPD-15401 InChIKey WFCOGXPRDSFHPT-PQNMNNSOSA-N Marvin 26.1 7 2026-09-22 +CPD-15403 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[S+](CC[C@H]([NH3+])C([O-])=O)CC([O-])=O)[C@@H](O)[C@H]1O C16H23N6O7S 1 Marvin 26.1 7 2026-09-22 +CPD-15403 InChI InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1 C16H23N6O7S 1 Marvin 26.1 7 2026-09-22 +CPD-15403 InChIKey VFFTYSZNZJBRBG-DYXDMYNLSA-O Marvin 26.1 7 2026-09-22 +CPD-15405 SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15405 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15405 InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-22 +CPD-15406 SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15406 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15406 InChIKey PNNNRSAQSRJVSB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-22 +CPD-15407 SMILE CC(O)[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15407 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(20)9(30-10)5-29-34(25,26)33-35(27,28)32-15-12(22)11(21)13(31-15)7(2)19/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7?,8-,9+,10+,11+,12+,13-,15-/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15407 InChIKey NPFKVELMLMVECN-XDLUZWQFSA-K Marvin 26.1 7 2026-09-22 +CPD-15408 SMILE [O-]C(=O)C(Cl)=C C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15408 InChI InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15408 InChIKey SZTBMYHIYNGYIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15409 SMILE C[C@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15409 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15409 InChIKey GAWAYYRQGQZKCR-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-1541 SMILE ON=NO H2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-1541 InChI InChI=1S/H2N2O2/c3-1-2-4/h(H,1,4)(H,2,3) H2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-1541 InChIKey NFMHSPWHNQRFNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15411 SMILE [NH3+][C@@H](C[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-15411 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)1-3-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-15411 InChIKey VFXRPXBQCNHQRQ-DMTCNVIQSA-O Marvin 26.1 7 2026-09-22 +CPD-15412 SMILE [NH3+][C@@H]([C@@H](O)[C@@H]1CNC(=[NH2+])N1)C([O-])=O C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-15412 InChI InChI=1S/C6H12N4O3/c7-3(5(12)13)4(11)2-1-9-6(8)10-2/h2-4,11H,1,7H2,(H,12,13)(H3,8,9,10)/p+1/t2-,3-,4-/m0/s1 C6H13N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-15412 InChIKey RFBWLSHSKDHIQO-HZLVTQRSSA-O Marvin 26.1 7 2026-09-22 +CPD-15413 SMILE NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-15413 InChI InChI=1S/C6H14N4O3/c7-4(5(12)13)3(11)1-2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m0/s1 C6H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD-15413 InChIKey VIDUVSPOWYVZIC-IMJSIDKUSA-O Marvin 26.1 7 2026-09-22 +CPD-15414 SMILE [NH3+][C@@H]([C@H]1CCNC(=[NH2+])N1)C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-15414 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/p+1/t3-,4+/m1/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-15414 InChIKey XHNWDEHKMJLKGG-DMTCNVIQSA-O Marvin 26.1 7 2026-09-22 +CPD-15415 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(C)c2OC1=O C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15415 InChI InChI=1S/C22H21NO6/c1-11(2)4-5-13-10-14(6-8-17(13)25)21(27)23-18-19(26)15-7-9-16(24)12(3)20(15)29-22(18)28/h4,6-10,24-26H,5H2,1-3H3,(H,23,27)/p-1 C22H20NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15415 InChIKey NMCFFEJWADWZTI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15416 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)cc2OC1=O C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15416 InChI InChI=1S/C21H19NO6/c1-11(2)3-4-12-9-13(5-8-16(12)24)20(26)22-18-19(25)15-7-6-14(23)10-17(15)28-21(18)27/h3,5-10,23-25H,4H2,1-2H3,(H,22,26)/p-1 C21H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15416 InChIKey HVPRXGNWCQFXRR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15417 SMILE CO[C@@H]1[C@@H](OC([O-])=N)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-15417 InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/p-2/t23-,25+,26-,29-/m1/s1 C31H34N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-15417 InChIKey YJQPYGGHQPGBLI-KGSXXDOSSA-L Marvin 26.1 7 2026-09-22 +CPD-15418 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15418 InChI InChI=1S/C17H28N2O15P2/c1-7-5-19(16(25)18-14(7)24)10-4-8(20)9(31-10)6-30-35(26,27)34-36(28,29)33-15-12(22)11(21)13(23)17(2,3)32-15/h5,8-13,15,20-23H,4,6H2,1-3H3,(H,26,27)(H,28,29)(H,18,24,25)/p-3/t8-,9+,10+,11-,12+,13+,15-/m0/s1 C17H25N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15418 InChIKey DVDRTBMEUQUIJJ-PQDOKGBGSA-K Marvin 26.1 7 2026-09-22 +CPD-15419 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C29H31ClNO10 -1 Marvin 26.1 7 2026-09-22 +CPD-15419 InChI InChI=1S/C29H32ClNO10/c1-13(2)6-7-14-12-15(8-10-17(14)32)26(36)31-20-21(33)16-9-11-18(19(30)24(16)40-27(20)37)39-28-23(35)22(34)25(38-5)29(3,4)41-28/h6,8-12,22-23,25,28,32-35H,7H2,1-5H3,(H,31,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H31ClNO10 -1 Marvin 26.1 7 2026-09-22 +CPD-15419 InChIKey FLWNVTUDIWPFJL-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-22 +CPD-15420 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2OC1=O C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-15420 InChI InChI=1S/C29H33NO10/c1-13(2)6-7-15-12-16(8-10-18(15)31)26(36)30-20-21(32)17-9-11-19(14(3)24(17)39-27(20)37)38-28-23(34)22(33)25(35)29(4,5)40-28/h6,8-12,22-23,25,28,31-35H,7H2,1-5H3,(H,30,36)/p-1/t22-,23+,25+,28+/m0/s1 C29H32NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-15420 InChIKey ZCIRPBAEIIAERP-ZJTSJXPUSA-M Marvin 26.1 7 2026-09-22 +CPD-15421 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15421 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30-,34-/m1/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15421 InChIKey FJAQNRBDVKIIKK-LFLQOBSNSA-M Marvin 26.1 7 2026-09-22 +CPD-15422 SMILE NC1=C([O-])c2ccc(O)cc2OC1=O C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15422 InChI InChI=1S/C9H7NO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H,10H2/p-1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15422 InChIKey QVNNPTBCHMRANE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15423 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15423 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15423 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15424 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OC([O-])=N)[C@@H](O)[C@H]1O C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-15424 InChI InChI=1S/C11H15N6O8P/c12-8-5-9(15-2-14-8)17(3-16-5)10-7(19)6(18)4(24-10)1-23-26(21,22)25-11(13)20/h2-4,6-7,10,18-19H,1H2,(H2,13,20)(H,21,22)(H2,12,14,15)/p-1/t4-,6-,7-,10-/m1/s1 C11H14N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-15424 InChIKey CHSNPOFVFYPELH-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-15425 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](COC([O-])=N)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C19H40N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-15425 InChI InChI=1S/C19H37N5O12/c20-2-6-10(26)12(28)13(29)18(33-6)36-16-5(22)1-4(21)15(14(16)30)35-17-11(27)8(23)9(25)7(34-17)3-32-19(24)31/h4-18,25-30H,1-3,20-23H2,(H2,24,31)/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C19H40N5O12 3 Marvin 26.1 7 2026-09-22 +CPD-15425 InChIKey PRWQRPNQDIKFBR-NOAMYHISSA-Q Marvin 26.1 7 2026-09-22 +CPD-15426 SMILE CC1(C)OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-15426 InChI InChI=1S/C7H14O5/c1-7(2)5(10)3(8)4(9)6(11)12-7/h3-6,8-11H,1-2H3/t3-,4+,5+,6?/m0/s1 C7H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-15426 InChIKey JXMNUDDLKRSCSG-JMSAOHGTSA-N Marvin 26.1 7 2026-09-22 +CPD-15427 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15427 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68+,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15427 InChIKey UUCCUHBMBRNBLG-ZZQCAVOXSA-K Marvin 26.1 7 2026-09-22 +CPD-15428 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15428 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15428 InChIKey WZXSCLOEBAZOTJ-SHJFEDHZSA-K Marvin 26.1 7 2026-09-22 +CPD-15429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15429 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15429 InChIKey WZXSCLOEBAZOTJ-RDRPKIEGSA-K Marvin 26.1 7 2026-09-22 +CPD-15430 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15430 InChI InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-3/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62-,63-/m1/s1 C63H102NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15430 InChIKey NEVJGTXBHJNFAZ-YFANDDCFSA-K Marvin 26.1 7 2026-09-22 +CPD-15431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15431 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15431 InChIKey SGCLPRBYAHBRPD-QOZJJACASA-J Marvin 26.1 7 2026-09-22 +CPD-15432 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15432 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15432 InChIKey DTHGKYAZBNWFMJ-RIJYEUHMSA-J Marvin 26.1 7 2026-09-22 +CPD-15433 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15433 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)78(73(94)67(50-88)105-81)107-80-68(84-63(14)89)77(72(93)66(49-87)104-80)108-83-79(75(96)71(92)65(48-86)106-83)109-82-76(97)74(95)70(91)62(13)103-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15433 InChIKey JNHZJPLQKQTBFJ-WDJWUHPUSA-J Marvin 26.1 7 2026-09-22 +CPD-15434 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15434 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15434 InChIKey UQYSJTDLRLYPNU-OOXGFABVSA-J Marvin 26.1 7 2026-09-22 +CPD-15435 SMILE C[C@@H](O)[C@H](N=C([O-])OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C([O-])=O C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +CPD-15435 InChI InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,7+,9-,10-,13-/m1/s1 C15H19N6O11P -2 Marvin 26.1 7 2026-09-22 +CPD-15435 InChIKey GHLUPQUHEIJRCU-DWVDDHQFSA-L Marvin 26.1 7 2026-09-22 +CPD-15436 SMILE CCCCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15436 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,22-24,28-30,34,45-46H,4-10,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15436 InChIKey MRVDZOHJMLTLHJ-STFCKWFXSA-I Marvin 26.1 7 2026-09-22 +CPD-15437 SMILE C[C@H]1C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC11CC[C@@H](C)CO1 C27H42O3 0 Marvin 26.1 7 2026-09-22 +CPD-15437 InChI InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24?,25+,26+,27?/m1/s1 C27H42O3 0 Marvin 26.1 7 2026-09-22 +CPD-15437 InChIKey WQLVFSAGQJTQCK-WVAJDONHSA-N Marvin 26.1 7 2026-09-22 +CPD-15438 SMILE C[C@H]1C2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)OC11CC[C@@H](C)CO1 C45H72O16 0 Marvin 26.1 7 2026-09-22 +CPD-15438 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-15499 InChI InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-15499 InChIKey FADCOUQPHXGWQS-ZCDXYYCTSA-N Marvin 26.1 7 2026-09-22 +CPD-155 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-155 InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1-6,9-12H/t3-,4+,5+,6- C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-155 InChIKey VYPPEYAOCURAAE-GUCUJZIJSA-N Marvin 26.1 7 2026-09-22 +CPD-15500 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O3 0 Marvin 26.1 7 2026-09-22 +CPD-15500 InChI 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VBHJEUYYPUPECH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15504 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(N=C(O)c4c[nH]c(C(O)=NC5=C([O-])c6ccc(O[C@@H]7OC(C)(C)[C@H](OC)[C@@H](OC(=O)c8ccc(C)[nH]8)[C@H]7O)c(C)c6OC5=O)c4C)C(=O)Oc3c2C)OC1(C)C C55H57N5O20 -2 Marvin 26.1 7 2026-09-22 +CPD-15504 InChI InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/p-2/t38-,39-,42+,43+,44-,45-,52-,53-/m1/s1 C55H57N5O20 -2 Marvin 26.1 7 2026-09-22 +CPD-15504 InChIKey WTIJXIZOODAMJT-DHFGXMAYSA-L Marvin 26.1 7 2026-09-22 +CPD-15505 SMILE C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-15505 InChI InChI=1S/C27H42O4/c1-17(7-6-11-24(2,3)30)19-10-14-27(31)21-16-23(29)22-15-18(28)8-12-25(22,4)20(21)9-13-26(19,27)5/h16-17,19-20,22,30-31H,6-15H2,1-5H3/t17-,19-,20+,22+,25-,26-,27-/m1/s1 C27H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-15505 InChIKey ADJIOBLYKGQIDH-NOVLVJNXSA-N Marvin 26.1 7 2026-09-22 +CPD-15506 SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H42O5 0 Marvin 26.1 7 2026-09-22 +CPD-15506 InChI InChI=1S/C27H42O5/c1-16(22(29)9-10-24(2,3)31)18-8-13-27(32)20-15-23(30)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-16,18-19,21-22,29,31-32H,6-14H2,1-5H3/t16-,18+,19-,21-,22+,25+,26+,27+/m0/s1 C27H42O5 0 Marvin 26.1 7 2026-09-22 +CPD-15506 InChIKey PDQPHVPWJVSDEA-IHTFJKPZSA-N Marvin 26.1 7 2026-09-22 +CPD-15507 SMILE N[C@H](C([O-])=O)C(=O)c1ccc(O)cc1 C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15507 InChI InChI=1S/C9H9NO4/c10-7(9(13)14)8(12)5-1-3-6(11)4-2-5/h1-4,7,11H,10H2,(H,13,14)/p-1/t7-/m0/s1 C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15507 InChIKey OHSQAUATHYZSNO-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-15508 SMILE CC1=C(O)C(=O)C=CO1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-15508 InChI InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 C6H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-15508 InChIKey XPCTZQVDEJYUGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15509 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2)OC1(C)C C35H37N2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15509 InChI InChI=1S/C35H38N2O11/c1-17(2)7-9-19-15-20(10-14-24(19)38)31(41)37-26-27(39)22-12-11-21(16-25(22)46-33(26)43)45-34-28(40)29(30(44-6)35(4,5)48-34)47-32(42)23-13-8-18(3)36-23/h7-8,10-16,28-30,34,36,38-40H,9H2,1-6H3,(H,37,41)/p-1/t28-,29+,30-,34-/m1/s1 C35H37N2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15509 InChIKey GMMYCBAAMDJSHV-YQQRZDPSSA-M Marvin 26.1 7 2026-09-22 +CPD-15510 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C36H39N2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15510 InChI InChI=1S/C36H40N2O11/c1-17(2)8-10-20-16-21(11-14-24(20)39)32(42)38-26-27(40)22-12-15-25(19(4)29(22)47-34(26)44)46-35-28(41)30(31(45-7)36(5,6)49-35)48-33(43)23-13-9-18(3)37-23/h8-9,11-16,28,30-31,35,37,39-41H,10H2,1-7H3,(H,38,42)/p-1/t28-,30+,31-,35-/m1/s1 C36H39N2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-15510 InChIKey ZATPHMBOGMQGLL-XSSHFUAWSA-M Marvin 26.1 7 2026-09-22 +CPD-15512 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15512 InChI InChI=1S/C21H18ClNO6/c1-10(2)3-4-11-9-12(5-7-14(11)24)20(27)23-17-18(26)13-6-8-15(25)16(22)19(13)29-21(17)28/h3,5-9,24-26H,4H2,1-2H3,(H,23,27)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-15512 InChIKey GQENLIMEQYDTDJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15515 SMILE CCOc1ccc(cc1)[NH+]=C(C)[O-] C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15515 InChI InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12) C10H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15515 InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15516 SMILE CC(C)Cc1ccc(cc1)[C@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15516 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m0/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15516 InChIKey HEFNNWSXXWATRW-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-15517 SMILE CC(C)Cc1ccc(cc1)[C@@H](C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15517 InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1/t10-/m1/s1 C13H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15517 InChIKey HEFNNWSXXWATRW-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +CPD-15518 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C([O-])=O C14H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15518 InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/p-1/t9-/m0/s1 C14H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15518 InChIKey CMWTZPSULFXXJA-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +CPD-15520 SMILE O=C1C[C@H]2CC=CN12 C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-15520 InChI InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1 C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-15520 InChIKey YZBQHRLRFGPBSL-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD-15521 SMILE CC(=O)CCC(C)=O C6H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-15521 InChI InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3 C6H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-15521 InChIKey OJVAMHKKJGICOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15522 SMILE C[C@H](O)CC[C@H](C)O C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-15522 InChI InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1 C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-15522 InChIKey OHMBHFSEKCCCBW-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +CPD-15523 SMILE ClCCC(=O)c1ccccc1 C9H9ClO 0 Marvin 26.1 7 2026-09-22 +CPD-15523 InChI InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2 C9H9ClO 0 Marvin 26.1 7 2026-09-22 +CPD-15523 InChIKey KTJRGPZVSKWRTJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15524 SMILE O[C@H](CCCl)c1ccccc1 C9H11ClO 0 Marvin 26.1 7 2026-09-22 +CPD-15524 InChI InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m1/s1 C9H11ClO 0 Marvin 26.1 7 2026-09-22 +CPD-15524 InChIKey JZFUHAGLMZWKTF-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD-15526 SMILE CC12C(NCN=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H12N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-15526 InChI InChI=1S/C10H14N4O3/c1-9-4(11-3-12-6(9)15)10(2)5(9)13-8(17)14-7(10)16/h4-5,11H,3H2,1-2H3,(H,12,15)(H2,13,14,16,17)/p-2 C10H12N4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-15526 InChIKey FUVBFHHFGQNFFS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-15528 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H56NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15528 InChI InChI=1S/C42H55NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24-25,27-31,35,39-40,44-46,49,51H,8,12-13,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,25-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H56NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15528 InChIKey CPUWOKRFRYWIHK-BPPBZOKFSA-O Marvin 26.1 7 2026-09-22 +CPD-15529 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15529 InChI InChI=1S/C42H51NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-14,18-20,24,27-31,35,39-40,45-46,49,51H,8,15-17H2,1-7H3/p+1/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15529 InChIKey ADCDIHNCUQOKFP-SVEJIMAYSA-O Marvin 26.1 7 2026-09-22 +CPD-15530 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15530 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15530 InChIKey IAJILQKETJEXLJ-QTBDOELSSA-M Marvin 26.1 7 2026-09-22 +CPD-15531 SMILE OCC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-15531 InChI InChI=1S/C5H7N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1,9H,2H2,(H3,6,7,8,10)/p+1 C5H8N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-15531 InChIKey RYVNIFSIEDRLSJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15532 SMILE Cc1c(C([O-])=O)c(O)cc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 C20H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-15532 InChI InChI=1S/C20H12O8/c1-6-13-7(3-11(22)14(6)20(27)28)2-9-16(18(13)25)19(26)15-10(17(9)24)4-8(21)5-12(15)23/h2-5,21-23,25H,1H3,(H,27,28)/p-1 C20H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-15532 InChIKey OXCNORDLEQIUCT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15533 SMILE COC(=O)c1c(C)c2c(O)c3C(=O)[C@]4(O)C(=O)C=C(OC)[C@@H](O)[C@]4(O)C(=O)c3cc2cc1OC C23H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-15533 InChI InChI=1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1 C23H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-15533 InChIKey ULHJWHCSSAEMLW-UEVCKROQSA-N Marvin 26.1 7 2026-09-22 +CPD-15534 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(C(=O)c3[nH]c(\C=C4\N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +CPD-15534 InChI InChI=1S/C33H34N4O7/c1-7-19-17(5)32(43)36-24(19)13-23-15(3)20(8-2)30(34-23)31(42)29-16(4)21(9-11-27(38)39)25(35-29)14-26-22(10-12-28(40)41)18(6)33(44)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,44)(H,38,39)(H,40,41)/p-4/b24-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +CPD-15534 InChIKey PKYGGJJSPHKEPX-GRMGBYEUSA-J Marvin 26.1 7 2026-09-22 +CPD-15535 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(C(=O)c3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +CPD-15535 InChI InChI=1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-4/b23-13+,26-14+ C33H30N4O7 -4 Marvin 26.1 7 2026-09-22 +CPD-15535 InChIKey ULCYRFMKALIVKM-OHQCDDMMSA-J Marvin 26.1 7 2026-09-22 +CPD-15536 SMILE 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CCCCCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15567 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h13-14,22-24,28-30,34,45-46H,4-12,15-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-13+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15567 InChIKey SSOCUKXLUZQJHU-CTFJFIKLSA-I Marvin 26.1 7 2026-09-22 +CPD-15568 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15568 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15568 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-22 +CPD-15570 SMILE CC(C)CC([O-])=N[C@H]1CCOC1=O C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15570 InChI InChI=1S/C9H15NO3/c1-6(2)5-8(11)10-7-3-4-13-9(7)12/h6-7H,3-5H2,1-2H3,(H,10,11)/p-1/t7-/m0/s1 C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15570 InChIKey DUHWGLQNCKHNBY-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-15572 SMILE Oc1ccc(\C=C\C(\[O-])=N\[C@H]2CCOC2=O)cc1 C13H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15572 InChI 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FQPSGWSUVKBHSU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15586 SMILE [NH3+][C@H]([C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C6H12NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-15586 InChI InChI=1S/C6H14NO9P/c7-3(6(11)12)5(10)4(9)2(8)1-16-17(13,14)15/h2-5,8-10H,1,7H2,(H,11,12)(H2,13,14,15)/p-2/t2-,3-,4-,5-/m1/s1 C6H12NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-15586 InChIKey JZTCDGMXXSOZRP-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +CPD-15587 SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15587 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15587 InChIKey SHZGCJCMOBCMKK-WHZQZERISA-N Marvin 26.1 7 2026-09-22 +CPD-15589 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15589 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-15589 InChIKey SHZGCJCMOBCMKK-CGDLOXFJSA-N Marvin 26.1 7 2026-09-22 +CPD-15590 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15590 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15590 InChIKey GZCGUPFRVQAUEE-KCDKBNATSA-N Marvin 26.1 7 2026-09-22 +CPD-15592 SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-15592 InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-15592 InChIKey RJKBJEZZABBYBA-GASJEMHNSA-O Marvin 26.1 7 2026-09-22 +CPD-15594 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15594 InChI InChI=1S/C27H45O9P/c1-15(23(36-37(33,34)35)8-9-24(2,3)31)16-7-11-27(32)18-12-20(28)19-13-21(29)22(30)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19,21-23,29-32H,6-11,13-14H2,1-5H3,(H2,33,34,35)/p-2/t15-,16+,17-,19-,21+,22-,23+,25+,26+,27+/m0/s1 C27H43O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15594 InChIKey FUMILPJJVXGPIT-LAMJOLGYSA-L Marvin 26.1 7 2026-09-22 +CPD-15595 SMILE CC(C)(O)CC[C@@H](OP([O-])([O-])=O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H43O10P -2 Marvin 26.1 7 2026-09-22 +CPD-15595 InChI InChI=1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/p-2/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H43O10P -2 Marvin 26.1 7 2026-09-22 +CPD-15595 InChIKey VQMWDPXOYFYYKP-YPVLXUMRSA-L Marvin 26.1 7 2026-09-22 +CPD-15596 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15596 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15596 InChIKey CWQDRZJUANNJKC-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +CPD-15598 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15598 InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)13(19-9(3)22)14(24)8(2)33-17/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14-,15-,17-/m1/s1 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26.1 7 2026-09-22 +CPD-15629 InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-22 +CPD-15630 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1O)c1ccc(O)cc1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15630 InChI InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15630 InChIKey UWARRXZVZDFPQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15631 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(OC)cc2O1 C17H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15631 InChI InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3/p-1 C17H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15631 InChIKey LZERJKGWTQYMBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15632 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(O)c(OC)cc2O1 C17H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15632 InChI InChI=1S/C17H14O6/c1-21-10-5-3-9(4-6-10)12-7-11(18)15-13(23-12)8-14(22-2)16(19)17(15)20/h3-8,19-20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15632 InChIKey UUQJTIHOVGMQIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15633 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15633 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-15633 InChIKey IAJILQKETJEXLJ-RSJOWCBRSA-M Marvin 26.1 7 2026-09-22 +CPD-15634 SMILE COc1cc2O[C@@H](CC(=O)c2c(O)c1O)c1ccc(O)cc1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15634 InChI InChI=1S/C16H14O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-5,7,11,17,19-20H,6H2,1H3/t11-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15634 InChIKey NTPLIZCSFKSXCB-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +CPD-15635 SMILE CCCCCC\C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15635 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9-/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15635 InChIKey KFMWWNZRDBMYES-YGUIASHKSA-I Marvin 26.1 7 2026-09-22 +CPD-15637 SMILE CCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15637 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15637 InChIKey UUIVZEBYPBPKLL-DXAZUOFZSA-I Marvin 26.1 7 2026-09-22 +CPD-15638 SMILE CC(C)(O)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-15638 InChI InChI=1S/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26?,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-15638 InChIKey JNTQSSGVHLUIBL-BDIFCNIJSA-N Marvin 26.1 7 2026-09-22 +CPD-15639 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD-15639 InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD-15639 InChIKey DZOGQXKQLXAPND-ALERELDYSA-I Marvin 26.1 7 2026-09-22 +CPD-15642 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15642 InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15642 InChIKey XBILTLYIKDPORV-BFGNOKPYSA-J Marvin 26.1 7 2026-09-22 +CPD-15643 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15643 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15643 InChIKey INJACODUUNZJCO-GOGQOHCTSA-J Marvin 26.1 7 2026-09-22 +CPD-15644 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15644 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15644 InChIKey INJACODUUNZJCO-NAGKVERXSA-J Marvin 26.1 7 2026-09-22 +CPD-15645 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15645 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15645 InChIKey INJACODUUNZJCO-YIEDRTRZSA-J Marvin 26.1 7 2026-09-22 +CPD-15646 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15646 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10-,11-,12+,13-,14+,15+,16+/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15646 InChIKey INJACODUUNZJCO-STPPRWQLSA-J Marvin 26.1 7 2026-09-22 +CPD-15647 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15647 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15647 InChIKey INJACODUUNZJCO-WNSRFTAOSA-J Marvin 26.1 7 2026-09-22 +CPD-15648 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15648 InChI InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,11+,12-,13-,14-,15-,16-/m1/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15648 InChIKey INJACODUUNZJCO-QLGOPVMHSA-J Marvin 26.1 7 2026-09-22 +CPD-15649 SMILE C[C@H]([C@@H](CCC(C)(C)O)OP([O-])([O-])=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H43O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15649 InChI InChI=1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/p-2/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1 C27H43O8P -2 Marvin 26.1 7 2026-09-22 +CPD-15649 InChIKey AOKIBCRWTSJHIE-XNSSJAPWSA-L Marvin 26.1 7 2026-09-22 +CPD-15650 SMILE CCCCCC\C=C\CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15650 InChI InChI=1S/C38H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h9-10,25-27,31-33,37,48-49H,4-8,11-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/p-5/b10-9+/t27-,31-,32-,33+,37-/m1/s1 C38H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15650 InChIKey KFMWWNZRDBMYES-HEVZYKJKSA-I Marvin 26.1 7 2026-09-22 +CPD-15651 SMILE CCCCCC\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15651 InChI InChI=1S/C34H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,21-23,27-29,33,44-45H,4-8,11-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15651 InChIKey UUIVZEBYPBPKLL-HMXWSVNBSA-I Marvin 26.1 7 2026-09-22 +CPD-15652 SMILE CCCCCC\C=C\CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15652 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15652 InChIKey ADZJVTNIXNSNGU-OVQIFRBASA-I Marvin 26.1 7 2026-09-22 +CPD-15653 SMILE CCCCCC\C=C/CC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15653 InChI InChI=1S/C34H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-23,27-29,33,42,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t22-,23-,27-,28-,29+,33-/m1/s1 C34H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15653 InChIKey ADZJVTNIXNSNGU-UKOYHULUSA-I Marvin 26.1 7 2026-09-22 +CPD-15654 SMILE CCCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15654 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15654 InChIKey SZKPLUULGGERFD-NFPSBOAPSA-I Marvin 26.1 7 2026-09-22 +CPD-15655 SMILE CCCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15655 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h10-11,19-21,25-27,31,42-43H,4-9,12-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b11-10+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15655 InChIKey HVXCCJIYXIZGOP-NADLOITOSA-I Marvin 26.1 7 2026-09-22 +CPD-15656 SMILE CCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15656 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h11-12,19-21,25-27,31,42-43H,4-10,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15656 InChIKey CAVMKINPGRCURL-PHHHIDLGSA-I Marvin 26.1 7 2026-09-22 +CPD-15657 SMILE CCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15657 InChI InChI=1S/C32H56N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,40,43-44H,4-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/t20-,21-,25-,26-,27+,31-/m1/s1 C32H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15657 InChIKey JIOGXINZSOQEGE-MAWALYKISA-I Marvin 26.1 7 2026-09-22 +CPD-15658 SMILE CCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15658 InChI InChI=1S/C30H52N7O18P3S/c1-4-5-6-7-8-18(38)13-21(40)59-12-11-32-20(39)9-10-33-28(43)25(42)30(2,3)15-52-58(49,50)55-57(47,48)51-14-19-24(54-56(44,45)46)23(41)29(53-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,38,41-42H,4-15H2,1-3H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,23-,24-,25+,29-/m1/s1 C30H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15658 InChIKey PDYUUZANEPCZPL-JOQFVOQGSA-I Marvin 26.1 7 2026-09-22 +CPD-15659 SMILE CCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15659 InChI InChI=1S/C28H48N7O18P3S/c1-4-5-6-16(36)11-19(38)57-10-9-30-18(37)7-8-31-26(41)23(40)28(2,3)13-50-56(47,48)53-55(45,46)49-12-17-22(52-54(42,43)44)21(39)27(51-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,36,39-40H,4-13H2,1-3H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16?,17-,21-,22-,23+,27-/m1/s1 C28H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15659 InChIKey VISQBWUSDZWVMM-FPVIQYCMSA-I Marvin 26.1 7 2026-09-22 +CPD-15660 SMILE CCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15660 InChI InChI=1S/C26H44N7O18P3S/c1-4-14(34)9-17(36)55-8-7-28-16(35)5-6-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15660 InChIKey YYGYPCRWZMLSGK-XMWLYHNJSA-I Marvin 26.1 7 2026-09-22 +CPD-15661 SMILE CCCCCC\C=C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15661 InChI InChI=1S/C32H52N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-12,19-21,25-27,31,42-43H,4-8,13-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+,12-11+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15661 InChIKey SZKPLUULGGERFD-MSNZEOPQSA-I Marvin 26.1 7 2026-09-22 +CPD-15662 SMILE CCCCCC\C=C\[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15662 InChI InChI=1S/C32H54N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-21,25-27,31,40,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t20-,21-,25-,26-,27+,31-/m1/s1 C32H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15662 InChIKey ANVRIWFXMMCUPH-QYZXFXBMSA-I Marvin 26.1 7 2026-09-22 +CPD-15663 SMILE CCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15663 InChI InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/b10-9+/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15663 InChIKey HBLOTZDYPZAZLE-OWQWVSLFSA-I Marvin 26.1 7 2026-09-22 +CPD-15664 SMILE CC([O-])=N[C@@H]1[C@@H](O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15664 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4+,5-,6-,8-/m0/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15664 InChIKey KSOXQRPSZKLEOR-DSONUZEHSA-L Marvin 26.1 7 2026-09-22 +CPD-15665 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@@H]([C@H](O)[C@@H]1O)C([O-])=O C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15665 InChI InChI=1S/C8H13NO7/c1-2(10)9-3-4(11)5(12)6(7(13)14)16-8(3)15/h3-6,8,11-12,15H,1H3,(H,9,10)(H,13,14)/p-2/t3-,4-,5-,6+,8-/m1/s1 C8H11NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-15665 InChIKey KSOXQRPSZKLEOR-HRJVDPJDSA-L Marvin 26.1 7 2026-09-22 +CPD-15666 SMILE CCCCCC\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15666 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9-,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15666 InChIKey OOSDLBAXVXKFIB-GTUBXKNVSA-I Marvin 26.1 7 2026-09-22 +CPD-15667 SMILE CCCCCC\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15667 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9-/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15667 InChIKey FDXHXLPCLXEYSU-DXAZUOFZSA-I Marvin 26.1 7 2026-09-22 +CPD-15668 SMILE CCCCCC\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15668 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9-/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15668 InChIKey AFMMIIQKXQNEDN-NSDZGHCESA-I Marvin 26.1 7 2026-09-22 +CPD-15670 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15670 InChI InChI=1S/C17H28N4O15P2/c1-6-11(23)13(25)10(19-7(2)18)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(22)20-17(21)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H2,18,19)(H,28,29)(H,30,31)(H,20,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1 C17H26N4O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15670 InChIKey UXKJBHSGCBKJOM-NAGKVERXSA-L Marvin 26.1 7 2026-09-22 +CPD-15671 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15671 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15671 InChIKey XOCCAGJZGBCJME-TZZNRFIBSA-M Marvin 26.1 7 2026-09-22 +CPD-15672 SMILE C[C@@H]1O[C@H](O)[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C8H17N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-15672 InChI InChI=1S/C8H16N2O4/c1-3-6(11)7(12)5(8(13)14-3)10-4(2)9/h3,5-8,11-13H,1-2H3,(H2,9,10)/p+1/t3-,5-,6+,7-,8-/m0/s1 C8H17N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-15672 InChIKey XBSVYAGRRNCOLB-TZZNRFIBSA-O Marvin 26.1 7 2026-09-22 +CPD-15673 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H]1N=C(C)[O-])C([O-])=O C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15673 InChI InChI=1S/C19H29N5O17P2/c1-6(20)21-10-11(22-7(2)25)18(39-15(13(10)28)17(30)31)40-43(35,36)41-42(33,34)37-5-8-12(27)14(29)16(38-8)24-4-3-9(26)23-19(24)32/h3-4,8,10-16,18,27-29H,5H2,1-2H3,(H2,20,21)(H,22,25)(H,30,31)(H,33,34)(H,35,36)(H,23,26,32)/p-4/t8-,10-,11+,12-,13+,14-,15+,16-,18-/m1/s1 C19H25N5O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-15673 InChIKey MZPFKUNCKIWISV-ZVWGYSLJSA-J Marvin 26.1 7 2026-09-22 +CPD-15674 SMILE CC(=[NH2+])N[C@H]1[C@H](O)[C@H](O[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C10H16N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15674 InChI InChI=1S/C10H17N3O6/c1-3(11)12-5-6(13-4(2)14)10(18)19-8(7(5)15)9(16)17/h5-8,10,15,18H,1-2H3,(H2,11,12)(H,13,14)(H,16,17)/p-1/t5-,6+,7+,8+,10+/m1/s1 C10H16N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-15674 InChIKey LLLDSXZYDBPJHE-FVAYPZGXSA-M Marvin 26.1 7 2026-09-22 +CPD-15675 SMILE CCCCCC\C=C\CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15675 InChI InChI=1S/C34H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-25(43)62-18-17-36-24(42)15-16-37-32(46)29(45)34(2,3)20-55-61(52,53)58-60(50,51)54-19-23-28(57-59(47,48)49)27(44)33(56-23)41-22-40-26-30(35)38-21-39-31(26)41/h9-10,13-14,21-23,27-29,33,44-45H,4-8,11-12,15-20H2,1-3H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/b10-9+,14-13+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15675 InChIKey OOSDLBAXVXKFIB-BJBRNGJVSA-I Marvin 26.1 7 2026-09-22 +CPD-15676 SMILE CCCCCC\C=C\CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15676 InChI InChI=1S/C34H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-22(42)17-25(44)63-16-15-36-24(43)13-14-37-32(47)29(46)34(2,3)19-56-62(53,54)59-61(51,52)55-18-23-28(58-60(48,49)50)27(45)33(57-23)41-21-40-26-30(35)38-20-39-31(26)41/h9-10,20-21,23,27-29,33,45-46H,4-8,11-19H2,1-3H3,(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,35,38,39)(H2,48,49,50)/p-5/b10-9+/t23-,27-,28-,29+,33-/m1/s1 C34H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15676 InChIKey FDXHXLPCLXEYSU-HMXWSVNBSA-I Marvin 26.1 7 2026-09-22 +CPD-15677 SMILE CCCCCC\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15677 InChI InChI=1S/C32H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-23(41)60-16-15-34-22(40)13-14-35-30(44)27(43)32(2,3)18-53-59(50,51)56-58(48,49)52-17-21-26(55-57(45,46)47)25(42)31(54-21)39-20-38-24-28(33)36-19-37-29(24)39/h9-10,19-21,25-27,31,42-43H,4-8,11-18H2,1-3H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15677 InChIKey AFMMIIQKXQNEDN-DUPKWVSKSA-I Marvin 26.1 7 2026-09-22 +CPD-15678 SMILE CCCCCC\C=C\C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15678 InChI InChI=1S/C32H52N7O18P3S/c1-4-5-6-7-8-9-10-20(40)15-23(42)61-14-13-34-22(41)11-12-35-30(45)27(44)32(2,3)17-54-60(51,52)57-59(49,50)53-16-21-26(56-58(46,47)48)25(43)31(55-21)39-19-38-24-28(33)36-18-37-29(24)39/h9-10,18-19,21,25-27,31,43-44H,4-8,11-17H2,1-3H3,(H,34,41)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/p-5/b10-9+/t21-,25-,26-,27+,31-/m1/s1 C32H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15678 InChIKey XBFQFVLNMJDDNG-DUPKWVSKSA-I Marvin 26.1 7 2026-09-22 +CPD-15679 SMILE CCCCCC\C=C\CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15679 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7+ C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15679 InChIKey GDTXICBNEOEPAZ-BQYQJAHWSA-M Marvin 26.1 7 2026-09-22 +CPD-15680 SMILE CCCCCC\C=C/CCCCCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15680 InChI InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/p-1/b8-7- C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15680 InChIKey GDTXICBNEOEPAZ-FPLPWBNLSA-M Marvin 26.1 7 2026-09-22 +CPD-15681 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15681 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15681 InChIKey XOCCAGJZGBCJME-DQPRTBOESA-M Marvin 26.1 7 2026-09-22 +CPD-15682 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15682 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6-,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15682 InChIKey XOCCAGJZGBCJME-WEAIKQDOSA-M Marvin 26.1 7 2026-09-22 +CPD-15683 SMILE CCCCCC\C=C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15683 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-12,26-28,32-34,38,49-50H,4-8,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9+,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15683 InChIKey AHZCZESKRQDJSS-CQBJTUNBSA-I Marvin 26.1 7 2026-09-22 +CPD-15684 SMILE CCCCCC\C=C\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15684 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,22-24,28-30,34,45-46H,4-8,13-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15684 InChIKey AMANZGDVBADZLH-QTJPLKLFSA-I Marvin 26.1 7 2026-09-22 +CPD-15685 SMILE CCCCCC\C=C\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15685 InChI InChI=1S/C35H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-12,14-15,22-24,28-30,34,45-46H,4-8,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9+,12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15685 InChIKey XPVHXTGUZGACRU-MCFMHTHASA-I Marvin 26.1 7 2026-09-22 +CPD-15686 SMILE CCCCCC\C=C\C=C/C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15686 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-24,28-30,34,43,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t23-,24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15686 InChIKey ZZVZPDQTNSJQPZ-VOXMGFCCSA-I Marvin 26.1 7 2026-09-22 +CPD-15687 SMILE CCCCCC\C=C\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15687 InChI InChI=1S/C35H56N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-12,21-22,24,28-30,34,46-47H,4-8,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9+,12-11-/t24-,28-,29-,30+,34-/m1/s1 C35H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15687 InChIKey NJXBFCFHVUIEMZ-QTJPLKLFSA-I Marvin 26.1 7 2026-09-22 +CPD-15688 SMILE CCCCCC\C=C\C=C/CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15688 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-12,20-22,26-28,32,43-44H,4-8,13-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,12-11-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15688 InChIKey ARQUZFJQPYWSSL-NBLUIMTHSA-I Marvin 26.1 7 2026-09-22 +CPD-15689 SMILE CCCCCC\C=C\C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15689 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9+,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15689 InChIKey ZSJRXHRCABOSNC-UOVVPLBNSA-I Marvin 26.1 7 2026-09-22 +CPD-15690 SMILE CCCCCC\C=C\C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15690 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t21-,22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15690 InChIKey AYORDFMYYBNSBO-GKMLISQESA-I Marvin 26.1 7 2026-09-22 +CPD-15691 SMILE CCCCCC\C=C\CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15691 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15691 InChIKey VKLHSLOWDWGVGP-WOABMHMMSA-I Marvin 26.1 7 2026-09-22 +CPD-15692 SMILE CCCCCC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15692 InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b10-9+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15692 InChIKey CQGVNMQHZQJNII-ZJZQAHHTSA-I Marvin 26.1 7 2026-09-22 +CPD-15694 SMILE CCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15694 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19?,20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15694 InChIKey HIVSMYZAMUNFKZ-OUDFDEKCSA-I Marvin 26.1 7 2026-09-22 +CPD-15695 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15695 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6-,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15695 InChIKey XOCCAGJZGBCJME-LRLCYJNCSA-M Marvin 26.1 7 2026-09-22 +CPD-15696 SMILE C[C@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15696 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7-,8+/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15696 InChIKey XOCCAGJZGBCJME-VDUCJHRSSA-M Marvin 26.1 7 2026-09-22 +CPD-15698 SMILE C[C@@H]1O[C@H](O)[C@H](N=C(C)[O-])[C@H](O)[C@@H]1O C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15698 InChI InChI=1S/C8H15NO5/c1-3-6(11)7(12)5(8(13)14-3)9-4(2)10/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-15698 InChIKey XOCCAGJZGBCJME-JVEFNUALSA-M Marvin 26.1 7 2026-09-22 +CPD-15699 SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15699 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15699 InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-22 +CPD-157 SMILE O\C(=C/C=C/C(=O)CCC([O-])=O)C([O-])=O C9H8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-157 InChI InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15)/p-2/b2-1+,7-3- C9H8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-157 InChIKey RFENOVFRMPRRJI-YDCWOTKKSA-L Marvin 26.1 7 2026-09-22 +CPD-15700 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15700 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15700 InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-22 +CPD-15701 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15701 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15701 InChIKey FBPFZTCFMRRESA-BXKVDMCESA-N Marvin 26.1 7 2026-09-22 +CPD-15702 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15702 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15702 InChIKey FBPFZTCFMRRESA-OMMKOOBNSA-N Marvin 26.1 7 2026-09-22 +CPD-15703 SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15703 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+ C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-15703 InChIKey FBPFZTCFMRRESA-FBXFSONDSA-N Marvin 26.1 7 2026-09-22 +CPD-15704 SMILE CCCCC\C=C/C=C/CCCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15704 InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8+ C18H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15704 InChIKey GKJZMAHZJGSBKD-NMMTYZSQSA-M Marvin 26.1 7 2026-09-22 +CPD-15705 SMILE CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O5 0 Marvin 26.1 7 2026-09-22 +CPD-15705 InChI InChI=1S/C27H44O5/c1-15(2)6-7-21(28)16(3)17-9-11-27(32)19-12-22(29)20-13-23(30)24(31)14-25(20,4)18(19)8-10-26(17,27)5/h12,15-18,20-21,23-24,28,30-32H,6-11,13-14H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27+/m0/s1 C27H44O5 0 Marvin 26.1 7 2026-09-22 +CPD-15705 InChIKey HHQGPNBMKUXKRM-JUJQDXCZSA-N Marvin 26.1 7 2026-09-22 +CPD-15707 SMILE CC(C)CC[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-15707 InChI InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-22 +CPD-15707 InChIKey PJYYBCXMCWDUAZ-JJJZTNILSA-N Marvin 26.1 7 2026-09-22 +CPD-15709 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15709 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15709 InChIKey GSXOAOHZAIYLCY-HSUXUTPPSA-L Marvin 26.1 7 2026-09-22 +CPD-15710 SMILE OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2[C@@H](O)[C@H](CO)O[C@@H]2O[C@@H]2C[NH2+]C(C2)C([O-])=O)[C@H](O)[C@H]1O C25H41NO19 0 Marvin 26.1 7 2026-09-22 +CPD-15710 InChI InChI=1S/C25H41NO19/c27-3-9-13(31)17(35)22(39-9)43-19-15(33)11(5-29)41-24(19)45-20-16(34)12(6-30)42-25(20)44-18-14(32)10(4-28)40-23(18)38-7-1-8(21(36)37)26-2-7/h7-20,22-35H,1-6H2,(H,36,37)/t7-,8?,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,19+,20+,22+,23-,24+,25+/m0/s1 C25H41NO19 0 Marvin 26.1 7 2026-09-22 +CPD-15710 InChIKey VITBALGZGDFDQY-FUTSBVMBSA-N Marvin 26.1 7 2026-09-22 +CPD-15711 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15711 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15711 InChIKey NBSCHQHZLSJFNQ-RWOPYEJCSA-L Marvin 26.1 7 2026-09-22 +CPD-15712 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15712 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15712 InChIKey NBSCHQHZLSJFNQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-22 +CPD-15713 SMILE OC[C@H]1O[C@H](OC[C@@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15713 InChI InChI=1S/C12H22O11/c13-1-5-7(16)8(17)9(18)11(23-5)21-3-12(20)10(19)6(15)4(14)2-22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15713 InChIKey SVBWNHOBPFJIRU-IPFGBZKGSA-N Marvin 26.1 7 2026-09-22 +CPD-15714 SMILE 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InChI=1S/C12H23O14P/c13-1-4-7(16)10(19)12(3-14,25-4)26-11-9(18)8(17)6(15)5(24-11)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15716 InChIKey WQQSIXKPRAUZJL-UGDNZRGBSA-L Marvin 26.1 7 2026-09-22 +CPD-15717 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15717 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15717 InChIKey GUBGYTABKSRVRQ-QUYVBRFLSA-N Marvin 26.1 7 2026-09-22 +CPD-15720 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C22H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-15720 InChI InChI=1S/C22H20O8/c1-3-22(29)8-13(24)15-10(17(22)21(28)30-2)7-11-16(20(15)27)19(26)14-9(18(11)25)5-4-6-12(14)23/h4-7,13,17,23-24,27,29H,3,8H2,1-2H3/t13-,17-,22+/m0/s1 C22H20O8 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InChI=1S/C22H18O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,24,28H,3,8-9H2,1-2H3 C22H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-15729 InChIKey IDEZUESUWKFILV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15730 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC C28H32NO11 1 Marvin 26.1 7 2026-09-22 +CPD-15730 InChI InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/p+1/t10-,12-,14-,15-,21-,22+,28+/m0/s1 C28H32NO11 1 Marvin 26.1 7 2026-09-22 +CPD-15730 InChIKey CADJZGPRUYOSGU-QWWLYEKJSA-O Marvin 26.1 7 2026-09-22 +CPD-15731 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15731 InChI InChI=1S/C16H27N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-14,20-21H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+,14+/m0/s1 C16H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15731 InChIKey CEQVCLWWGAYCPR-QUTCXQLSSA-L Marvin 26.1 7 2026-09-22 +CPD-15732 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +CPD-15732 InChI InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/p+1/t10-,13-,15-,16-,21+,26-/m0/s1 C26H30NO9 1 Marvin 26.1 7 2026-09-22 +CPD-15732 InChIKey UHYFCDBUKBJSFA-JYFLSIMMSA-O Marvin 26.1 7 2026-09-22 +CPD-15733 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2C1 C27H32NO9 1 Marvin 26.1 7 2026-09-22 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2026-09-22 +CPD-15735 InChI InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/p+1/t10-,11?,14-,16-,17-,22+,27-/m0/s1 C27H32NO10 1 Marvin 26.1 7 2026-09-22 +CPD-15735 InChIKey HJEZFVLKJYFNQW-FKKRWUELSA-O Marvin 26.1 7 2026-09-22 +CPD-15736 SMILE CC(O)[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +CPD-15736 InChI InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/p+1/t9-,10?,13-,15-,16-,21+,26-/m0/s1 C26H30NO10 1 Marvin 26.1 7 2026-09-22 +CPD-15736 InChIKey YXBSCYMMPXQFDS-XELZYMDQSA-O Marvin 26.1 7 2026-09-22 +CPD-15738 SMILE CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C21H15O8 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21?,22+,28+/m0/s1 C28H31NO11 0 Marvin 26.1 7 2026-09-22 +CPD-15740 InChIKey ROYGEIBVSIXOBH-WPHYHGIVSA-N Marvin 26.1 7 2026-09-22 +CPD-15741 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1OC C21H28NO4 1 Marvin 26.1 7 2026-09-22 +CPD-15741 InChI InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3/p+1/t17-/m0/s1 C21H28NO4 1 Marvin 26.1 7 2026-09-22 +CPD-15741 InChIKey KGPAYJZAMGEDIQ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +CPD-15742 SMILE COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-15742 InChI InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-15742 InChIKey XQYZDYMELSJDRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15743 SMILE CCCCCCCC(=O)CC([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15743 InChI InChI=1S/C10H18O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h2-8H2,1H3,(H,12,13)/p-1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15743 InChIKey YXTHWTPUTHTODU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15744 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +CPD-15744 InChI InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/p-7/t30-,31+,38-,41-,42?,43?,44?,45?,46-,47-,48-,49+,50-,59+/m1/s1 C59H55Cl2N8O22 -7 Marvin 26.1 7 2026-09-22 +CPD-15744 InChIKey QCHYVJAUGVHJHX-XEEDFNFNSA-G Marvin 26.1 7 2026-09-22 +CPD-15745 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O)c(Cl)c2 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-22 +CPD-15745 InChI InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/p-7/t29-,30+,39-,40?,41?,42?,43?,44-,45-/m1/s1 C53H45Cl2N8O17 -7 Marvin 26.1 7 2026-09-22 +CPD-15745 InChIKey JHIKFOISFAQTJQ-GQVTWRLKSA-G Marvin 26.1 7 2026-09-22 +CPD-15746 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15746 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15746 InChIKey HRODALWRJULFHW-FMVYZHRWSA-L Marvin 26.1 7 2026-09-22 +CPD-15747 SMILE C[C@@H]1O[C@@H](O)C[C@](C)([NH3+])[C@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-15747 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5+,6-,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-15747 InChIKey OIJZDPGKNVKVBL-VZFHVOOUSA-O Marvin 26.1 7 2026-09-22 +CPD-15748 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +CPD-15748 InChI InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47?,48?,49?,50?,51+,52+,53-,54+,55+,57-,65-,66-/m0/s1 C66H70Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +CPD-15748 InChIKey ATHQCOUEZPBNLP-KYVSVNODSA-I Marvin 26.1 7 2026-09-22 +CPD-15750 SMILE [NH3+][C@H]1c2ccc(OS([O-])(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@H](N=C7[O-])C([O-])=O)c5[O-])c(Cl)c4)N=C1[O-])c2 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +CPD-15750 InChI InChI=1S/C58H44Cl3N7O21S/c59-31-7-20-1-4-36(31)87-40-15-25-16-41(51(40)74)88-37-5-3-22(12-32(37)60)49(72)48-57(80)67-47(58(81)82)29-18-27(70)19-35(71)42(29)30-11-24(13-33(61)50(30)73)45(56(79)68-48)65-55(78)46(25)66-54(77)44-23-9-26(69)17-28(10-23)86-39-14-21(2-6-38(39)89-90(83,84)85)43(62)53(76)63-34(8-20)52(75)64-44/h1-7,9-19,34,43-49,69-74H,8,62H2,(H,63,76)(H,64,75)(H,65,78)(H,66,77)(H,67,80)(H,68,79)(H,81,82)(H,83,84,85)/p-8/t34-,43+,44+,45-,46-,47+,48+,49-/m1/s1 C58H36Cl3N7O21S -8 Marvin 26.1 7 2026-09-22 +CPD-15750 InChIKey HRGFAEUWEMDRRZ-QNWDDCRBSA-F Marvin 26.1 7 2026-09-22 +CPD-15751 SMILE [NH3+][C@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3N=C([O-])[C@@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7N=C([O-])[C@H](N=C([O-])[C@@H]6N=C3[O-])c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3C(N=C7[O-])C([O-])=O)c5O)c(Cl)c4)N=C1[O-])c2 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +CPD-15751 InChI InChI=1S/C58H44Cl3N7O18/c59-31-7-20-1-5-37(31)85-40-15-25-16-41(51(40)75)86-38-6-3-22(12-32(38)60)49(73)48-57(81)67-47(58(82)83)29-18-27(70)19-36(72)42(29)30-11-24(13-33(61)50(30)74)45(56(80)68-48)65-55(79)46(25)66-54(78)44-23-9-26(69)17-28(10-23)84-39-14-21(2-4-35(39)71)43(62)53(77)63-34(8-20)52(76)64-44/h1-7,9-19,34,43-49,69-75H,8,62H2,(H,63,77)(H,64,76)(H,65,79)(H,66,78)(H,67,81)(H,68,80)(H,82,83)/p-6/t34-,43+,44+,45-,46-,47?,48+,49-/m1/s1 C58H38Cl3N7O18 -6 Marvin 26.1 7 2026-09-22 +CPD-15751 InChIKey KJTFTWQSEBLIPM-HKSKXXLXSA-H Marvin 26.1 7 2026-09-22 +CPD-15752 SMILE [NH3+][C@H](C([O-])=O)c1cc(O)cc(O)c1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-15752 InChI InChI=1S/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m0/s1 C8H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-15752 InChIKey HOOWCUZPEFNHDT-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-15753 SMILE Oc1cc(O)cc(c1)C(=O)C([O-])=O C8H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15753 InChI InChI=1S/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1 C8H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-15753 InChIKey IXVSXZQERGYQTA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15754 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H48N3O18PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-15755 SMILE CC1=C(CCO)SC(=[NH2+])N1 C6H11N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-15755 InChI InChI=1S/C6H10N2OS/c1-4-5(2-3-9)10-6(7)8-4/h9H,2-3H2,1H3,(H2,7,8)/p+1 C6H11N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-15755 InChIKey XGHVUVFECVBQLK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15756 SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15756 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15756 InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-22 +CPD-15757 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15757 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15757 InChIKey WQZGKKKJIJFFOK-FDROIEKHSA-N Marvin 26.1 7 2026-09-22 +CPD-15758 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15758 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15758 InChIKey WQZGKKKJIJFFOK-RDQKPOQOSA-N Marvin 26.1 7 2026-09-22 +CPD-15759 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15759 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15759 InChIKey WQZGKKKJIJFFOK-QBFJYBIGSA-N Marvin 26.1 7 2026-09-22 +CPD-15760 SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15760 InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15760 InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-22 +CPD-15761 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15761 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15761 InChIKey WQZGKKKJIJFFOK-DGPNFKTASA-N Marvin 26.1 7 2026-09-22 +CPD-15762 SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15762 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15762 InChIKey WQZGKKKJIJFFOK-TVIMKVIFSA-N Marvin 26.1 7 2026-09-22 +CPD-15763 SMILE C[C@@H]1O[C@H](O)C[C@@H]([C@@H]1O)[NH+](C)C C8H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-15763 InChI InChI=1S/C8H17NO3/c1-5-8(11)6(9(2)3)4-7(10)12-5/h5-8,10-11H,4H2,1-3H3/p+1/t5-,6-,7-,8+/m0/s1 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C28H34NO9 1 Marvin 26.1 7 2026-09-22 +CPD-15784 InChIKey IWALHFMBCZSCRZ-SONOWFOZSA-O Marvin 26.1 7 2026-09-22 +CPD-15785 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C([O-])=O C41H51NO15 0 Marvin 26.1 7 2026-09-22 +CPD-15785 InChI InChI=1S/C41H51NO15/c1-7-41(51)16-27(32-21(34(41)40(49)50)13-22-33(37(32)48)36(47)31-20(35(22)46)9-8-10-25(31)44)55-29-14-23(42(5)6)38(18(3)53-29)57-30-15-26(45)39(19(4)54-30)56-28-12-11-24(43)17(2)52-28/h8-10,13,17-19,23,26-30,34,38-39,44-45,48,51H,7,11-12,14-16H2,1-6H3,(H,49,50)/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41+/m0/s1 C41H51NO15 0 Marvin 26.1 7 2026-09-22 +CPD-15785 InChIKey FZXGUTZRXQXBMU-UFJKXKKKSA-N Marvin 26.1 7 2026-09-22 +CPD-15786 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C1O C40H52NO14 1 Marvin 26.1 7 2026-09-22 +CPD-15786 InChI InChI=1S/C40H51NO14/c1-7-40(49)16-27(32-22(39(40)48)13-21-33(36(32)47)35(46)31-20(34(21)45)9-8-10-25(31)43)53-29-14-23(41(5)6)37(18(3)51-29)55-30-15-26(44)38(19(4)52-30)54-28-12-11-24(42)17(2)50-28/h8-10,13,17-19,23,26-30,37-39,43-44,47-49H,7,11-12,14-16H2,1-6H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,37+,38+,39?,40+/m0/s1 C40H52NO14 1 Marvin 26.1 7 2026-09-22 +CPD-15786 InChIKey OQDCVONZQOVIMP-HERTZNLPSA-O Marvin 26.1 7 2026-09-22 +CPD-15787 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-15787 InChI InChI=1S/C21H18O9/c1-2-21(30)6-9(23)11-12(15(21)20(28)29)19(27)13-14(18(11)26)17(25)10-7(16(13)24)4-3-5-8(10)22/h3-5,9,15,22-23,26-27,30H,2,6H2,1H3,(H,28,29)/p-1/t9-,15-,21+/m0/s1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-15787 InChIKey BLWHPKDCXOWBOD-GSOWBQNUSA-M Marvin 26.1 7 2026-09-22 +CPD-15788 SMILE CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 C20H18O7 0 Marvin 26.1 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InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21+/m0/s1 C21H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-15807 InChIKey NIJCZTKHKOATFT-HRAATJIYSA-N Marvin 26.1 7 2026-09-22 +CPD-15808 SMILE COC(=O)[C@@H]1c2cc3C(=O)c4cccc(O)c4C(=O)c3c(O)c2C(=O)C[C@]1(C)O C21H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-15808 InChI InChI=1S/C21H16O8/c1-21(28)7-12(23)14-9(16(21)20(27)29-2)6-10-15(19(14)26)18(25)13-8(17(10)24)4-3-5-11(13)22/h3-6,16,22,26,28H,7H2,1-2H3/t16-,21-/m0/s1 C21H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-15808 InChIKey NIJCZTKHKOATFT-KKSFZXQISA-N Marvin 26.1 7 2026-09-22 +CPD-15809 SMILE CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@@H]4O[C@H]5CC(=O)[C@H](C)O[C@H]5O[C@@H]4[C@H](C)O3)[C@H](C)O2)[NH+](C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC C42H52NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15809 InChI InChI=1S/C42H51NO15/c1-8-42(50)16-28(32-21(34(42)40(49)51-7)12-22-33(37(32)48)36(47)31-20(35(22)46)10-9-11-24(31)44)56-29-13-23(43(5)6)38(18(3)52-29)57-30-15-26-39(19(4)53-30)58-41-27(55-26)14-25(45)17(2)54-41/h9-12,17-19,23,26-30,34,38-39,41,44,48,50H,8,13-16H2,1-7H3/p+1/t17-,18-,19-,23-,26-,27-,28-,29-,30-,34-,38+,39+,41-,42+/m0/s1 C42H52NO15 1 Marvin 26.1 7 2026-09-22 +CPD-15809 InChIKey RQHZAASWYUEYCJ-NFJBMJLVSA-O Marvin 26.1 7 2026-09-22 +CPD-15810 SMILE C[C@@H]1O[C@H](O)CCC1=O C6H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15810 InChI InChI=1S/C6H10O3/c1-4-5(7)2-3-6(8)9-4/h4,6,8H,2-3H2,1H3/t4-,6-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15810 InChIKey COVKNBOLMSOOOY-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +CPD-15811 SMILE C[C@@H]1O[C@H](O)[C@H](O)CC1=O C6H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-15811 InChI InChI=1S/C6H10O4/c1-3-4(7)2-5(8)6(9)10-3/h3,5-6,8-9H,2H2,1H3/t3-,5+,6-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-15811 InChIKey ATPYMFXOZQEWIG-LFRDXLMFSA-N Marvin 26.1 7 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InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15829 InChIKey SRBFZHDQGSBBOR-AIHAYLRMSA-N Marvin 26.1 7 2026-09-22 +CPD-15830 SMILE [O-]S(=O)CC=O C2H3O3S -1 Marvin 26.1 7 2026-09-22 +CPD-15830 InChI InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)/p-1 C2H3O3S -1 Marvin 26.1 7 2026-09-22 +CPD-15830 InChIKey GPIFJZBDHMKDSK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15831 SMILE CCN=C([O-])[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H16N6O4 0 Marvin 26.1 7 2026-09-22 +CPD-15831 InChI InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12+/m0/s1 C12H16N6O4 0 Marvin 26.1 7 2026-09-22 +CPD-15831 InChIKey JADDQZYHOWSFJD-FLNNQWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-15833 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C25H48O9 0 Marvin 26.1 7 2026-09-22 +CPD-15833 InChI InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(28)33-19(16-26)18-32-25-24(31)23(30)22(29)20(17-27)34-25/h19-20,22-27,29-31H,2-18H2,1H3/t19-,20-,22+,23+,24-,25-/m1/s1 C25H48O9 0 Marvin 26.1 7 2026-09-22 +CPD-15833 InChIKey HHTBBUKGYSPZCI-DISYYVGZSA-N Marvin 26.1 7 2026-09-22 +CPD-15834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15834 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h11,13,15,17,19,29-30H,8-10,12,14,16,18H2,1-7H3/b21-13+,22-15+,23-17+ C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15834 InChIKey QFMVWSPTQOCGTB-TUZVQDLTSA-N Marvin 26.1 7 2026-09-22 +CPD-15835 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-22 +CPD-15835 InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-33(18,19)20)3(29-9)1-28-35(24,25)32-36(26,27)31-34(21,22)23/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H10N5O17P4 -7 Marvin 26.1 7 2026-09-22 +CPD-15835 InChIKey QYSUOWHBIANEJB-UUOKFMHZSA-H Marvin 26.1 7 2026-09-22 +CPD-15836 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 C29H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-15836 InChI InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 C29H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-15836 InChIKey RZFHLOLGZPDCHJ-XZXLULOTSA-N Marvin 26.1 7 2026-09-22 +CPD-15837 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15837 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15837 InChIKey FGYKUFVNYVMTAM-WAZJVIJMSA-N Marvin 26.1 7 2026-09-22 +CPD-15838 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15838 InChI InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1 C28H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-15838 InChIKey OTXNTMVVOOBZCV-WAZJVIJMSA-N Marvin 26.1 7 2026-09-22 +CPD-15839 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-15839 InChI InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1 C27H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-15839 InChIKey ODADKLYLWWCHNB-LDYBVBFYSA-N Marvin 26.1 7 2026-09-22 +CPD-15840 SMILE CCCCCCCC[C@H](OO)\C=C\CCCCCCC([O-])=O C18H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15840 InChI InChI=1S/C18H34O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h12,15,17,21H,2-11,13-14,16H2,1H3,(H,19,20)/p-1/b15-12+/t17-/m0/s1 C18H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15840 InChIKey HTIQDCPWTUODDW-VMEIHUARSA-M Marvin 26.1 7 2026-09-22 +CPD-15841 SMILE CCCCCCCC[C@H](O)\C=C\CCCCCCC([O-])=O C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15841 InChI InChI=1S/C18H34O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/p-1/b15-12+/t17-/m0/s1 C18H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-15841 InChIKey RXBFKZNLXJKTLQ-VMEIHUARSA-M Marvin 26.1 7 2026-09-22 +CPD-15842 SMILE CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15842 InChI 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InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12?,13-,17-,18-,19?,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-15846 InChIKey HJQWLHMLMCDAEL-SUJWSWFOSA-H Marvin 26.1 7 2026-09-22 +CPD-15848 SMILE O[C@@H]1C=CC(=C[C@H]1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15848 InChI InChI=1S/C7H8O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,5-6,8-9H,(H,10,11)/p-1/t5-,6-/m1/s1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15848 InChIKey HEZMWWAKWCSUCB-PHDIDXHHSA-M Marvin 26.1 7 2026-09-22 +CPD-15850 SMILE CCCCC[C@@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15850 InChI 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+CPD-15856 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15856 InChIKey SGTUOBURCVMACZ-WHKAPZRYSA-M Marvin 26.1 7 2026-09-22 +CPD-15857 SMILE CCCCC\C=C/C[C@@H]1O[C@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15857 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15857 InChIKey DWNBPRRXEVJMPO-OANGEUSWSA-M Marvin 26.1 7 2026-09-22 +CPD-15859 SMILE CCCCC\C=C/C\C=C/[C@@H](O)[C@@H]1O[C@H]1C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15859 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-11-14-17(21)20-18(24-20)15-12-9-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20+/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15859 InChIKey WWOUHSVXNYZFBQ-OANGEUSWSA-M Marvin 26.1 7 2026-09-22 +CPD-15866 SMILE CCCC(C)C([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15866 InChI InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15866 InChIKey OVBFMEVBMNZIBR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15867 SMILE O[C@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15867 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15867 InChIKey SRBFZHDQGSBBOR-AEQNFAKKSA-N Marvin 26.1 7 2026-09-22 +CPD-15868 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15868 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-15868 InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +CPD-15870 SMILE O.O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H18MoN5O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-15870 InChI InChI=1S/C10H14N5O6PS2.Mo.3H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H18MoN5O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-15870 InChIKey AMJIVAZYYFTAHC-BKZHXLINSA-L Marvin 26.1 7 2026-09-22 +CPD-15871 SMILE O.O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H18MoN5O8PS3 0 Marvin 26.1 7 2026-09-22 +CPD-15871 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H18MoN5O8PS3 0 Marvin 26.1 7 2026-09-22 +CPD-15871 InChIKey RVLVOTWEDDKPCI-BKZHXLINSA-L Marvin 26.1 7 2026-09-22 +CPD-15872 SMILE O.O.[Mo+3].[NH3+][C@@H](CS)C([O-])=O.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C13H23MoN6O10PS3 1 Marvin 26.1 7 2026-09-22 +CPD-15872 InChI InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;2*1H2/q;;+3;;/p-2/t2-,3+,9-;2-;;;/m10.../s1 C13H23MoN6O10PS3 1 Marvin 26.1 7 2026-09-22 +CPD-15872 InChIKey JFLHFLQUMKUDEZ-UPKSQWNVSA-L Marvin 26.1 7 2026-09-22 +CPD-15873 SMILE O.[Mo+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H46MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-22 +CPD-15873 InChI InChI=1S/2C20H24N10O13P2S2.Mo.H2O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;1H2/q2*-2;+4;/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H46MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-22 +CPD-15873 InChIKey VRAGATOQBURBOH-HWCCSRDCSA-J Marvin 26.1 7 2026-09-22 +CPD-15874 SMILE O.[Mo+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H26MoN10O13P2S4 0 Marvin 26.1 7 2026-09-22 +CPD-15874 InChI InChI=1S/2C10H14N5O6PS2.Mo.H2O/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2/q;;+4;/p-4/t2*2-,3+,9-;;/m11../s1 C20H26MoN10O13P2S4 0 Marvin 26.1 7 2026-09-22 +CPD-15874 InChIKey UQQKBMGLFQRHIM-BURDSJQCSA-J Marvin 26.1 7 2026-09-22 +CPD-15875 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C47H66O2 0 Marvin 26.1 7 2026-09-22 +CPD-15875 InChI InChI=1S/C47H66O2/c1-34(2)18-11-19-35(3)20-12-21-36(4)22-13-23-37(5)24-14-25-38(6)26-15-27-39(7)28-16-29-40(8)32-33-43-42(10)46(48)45-41(9)30-17-31-44(45)47(43)49/h17-18,20,22,24,26,28,30-32H,11-16,19,21,23,25,27,29,33H2,1-10H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C47H66O2 0 Marvin 26.1 7 2026-09-22 +CPD-15875 InChIKey PSTBTGWGIRVMGP-LJWNYQGCSA-N Marvin 26.1 7 2026-09-22 +CPD-15876 SMILE CSC1=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C(=O)c2ccccc2C1=O C46H64O2S 0 Marvin 26.1 7 2026-09-22 +CPD-15876 InChI InChI=1S/C46H64O2S/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-43-44(47)41-30-10-11-31-42(41)45(48)46(43)49-9/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2S 0 Marvin 26.1 7 2026-09-22 +CPD-15876 InChIKey CCEUXAUPUPCAQR-LJWNYQGCSA-N Marvin 26.1 7 2026-09-22 +CPD-15877 SMILE CC(C)n1c(\C=C\C(O)CC(O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 C24H25FNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15877 InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+ C24H25FNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-15877 InChIKey FJLGEFLZQAZZCD-VAWYXSNFSA-M Marvin 26.1 7 2026-09-22 +CPD-15878 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)O[C@@H]3CO)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O C29H42N3O26P2R2 -3 Marvin 26.1 7 2026-09-22 +CPD-15879 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1 C57H92O28 0 Marvin 26.1 7 2026-09-22 +CPD-15879 InChI InChI=1S/C57H92O28/c1-21-33-28(84-57(21)13-12-54(3,85-57)20-74-49-41(69)39(67)35(63)29(16-58)77-49)15-27-25-7-6-23-14-24(8-10-55(23,4)26(25)9-11-56(27,33)5)76-53-48(83-50-42(70)38(66)34(62)22(2)75-50)44(72)46(32(19-61)80-53)81-52-45(73)47(37(65)31(18-60)79-52)82-51-43(71)40(68)36(64)30(17-59)78-51/h6,21-22,24-53,58-73H,7-20H2,1-5H3/t21-,22-,24-,25+,26-,27-,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39-,40-,41+,42+,43+,44-,45+,46+,47-,48+,49+,50-,51-,52-,53+,54-,55-,56-,57-/m0/s1 C57H92O28 0 Marvin 26.1 7 2026-09-22 +CPD-15879 InChIKey NMIRRCSMDCNCKV-ZRCSLNBESA-N Marvin 26.1 7 2026-09-22 +CPD-15880 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1 C51H82O23 0 Marvin 26.1 7 2026-09-22 +CPD-15880 InChI InChI=1S/C51H82O23/c1-20-31-27(73-51(20)13-12-48(3,19-55)74-51)15-26-24-7-6-22-14-23(8-10-49(22,4)25(24)9-11-50(26,31)5)66-47-43(72-44-37(61)35(59)32(56)21(2)65-44)39(63)41(30(18-54)69-47)70-46-40(64)42(34(58)29(17-53)68-46)71-45-38(62)36(60)33(57)28(16-52)67-45/h6,20-21,23-47,52-64H,7-19H2,1-5H3/t20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-,46-,47+,48-,49-,50-,51-/m0/s1 C51H82O23 0 Marvin 26.1 7 2026-09-22 +CPD-15880 InChIKey LULJIKDTCPPZPH-LIBRINKRSA-N Marvin 26.1 7 2026-09-22 +CPD-15881 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1 C51H82O23 0 Marvin 26.1 7 2026-09-22 +CPD-15881 InChI 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26.1 7 2026-09-22 +CPD-15884 InChIKey DRLHUZGVDNWMNU-ITZKHWFJSA-N Marvin 26.1 7 2026-09-22 +CPD-15886 SMILE O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15886 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15886 InChIKey PADQINQHPQKXNL-CABCVRRESA-N Marvin 26.1 7 2026-09-22 +CPD-15887 SMILE OCCc1ccc(O)c(O)c1 C8H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15887 InChI InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 C8H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-15887 InChIKey JUUBCHWRXWPFFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15890 SMILE CC(C)Oc1cccc(c1)[NH+]=C([O-])c1ccccc1C(F)(F)F C17H16F3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15890 InChI InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22) C17H16F3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15890 InChIKey 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2ccccc2c1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15896 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-8,13,16-17,21,24-26,30,41-42H,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15896 InChIKey DPWZDDZXXDPFNM-YGFBVEKBSA-I Marvin 26.1 7 2026-09-22 +CPD-15897 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc2CCCCc2c1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15897 InChI InChI=1S/C32H46N7O17P3S/c1-32(2,26(42)29(43)35-10-9-22(40)34-11-12-60-31(44)20-8-7-18-5-3-4-6-19(18)13-20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h7-8,13,16-17,21,24-26,30,41-42H,3-6,9-12,14-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15897 InChIKey ZGSOBAQCOUWANJ-YGFBVEKBSA-I Marvin 26.1 7 2026-09-22 +CPD-15898 SMILE [O-]C(=O)c1ccc2ccccc2c1 C11H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15898 InChI InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-15898 InChIKey UOBYKYZJUGYBDK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15899 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccc2ccccc12 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15899 InChI InChI=1S/C32H42N7O17P3S/c1-32(2,26(42)29(43)35-11-10-22(40)34-12-13-60-31(44)20-9-5-7-18-6-3-4-8-19(18)20)15-53-59(50,51)56-58(48,49)52-14-21-25(55-57(45,46)47)24(41)30(54-21)39-17-38-23-27(33)36-16-37-28(23)39/h3-9,16-17,21,24-26,30,41-42H,10-15H2,1-2H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,24-,25-,26+,30-/m1/s1 C32H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15899 InChIKey YSFVPEZEGAABHF-YGFBVEKBSA-I Marvin 26.1 7 2026-09-22 +CPD-159 SMILE C[C@H]([NH3+])CC(=O)CC([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-159 InChI InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-159 InChIKey FAASBXNEOGMQHS-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-15900 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C(O)CCCC1=O C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15900 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-7-6-17(38)30-8-9-58-27(42)18-14(36)4-3-5-15(18)37)11-51-57(48,49)54-56(46,47)50-10-16-21(53-55(43,44)45)20(39)26(52-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,18,20-22,26,36,39-40H,3-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,16-,18?,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-15900 InChIKey XUJOIUADEGVEIA-SOAMHPODSA-I Marvin 26.1 7 2026-09-22 +CPD-15901 SMILE Cc1nc(C)c(C)nc1C C8H12N2 0 Marvin 26.1 7 2026-09-22 +CPD-15901 InChI InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 C8H12N2 0 Marvin 26.1 7 2026-09-22 +CPD-15901 InChIKey FINHMKGKINIASC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15902 SMILE C\C([O-])=N\C(\C)=C(\C)/N=C(/C)[O-] C8H12N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-15902 InChI InChI=1S/C8H14N2O2/c1-5(9-7(3)11)6(2)10-8(4)12/h1-4H3,(H,9,11)(H,10,12)/p-2/b6-5- C8H12N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-15902 InChIKey FTTNHUULIMOCKS-WAYWQWQTSA-L Marvin 26.1 7 2026-09-22 +CPD-15903 SMILE CC(N=C(C)O)C(C)=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15903 InChI InChI=1S/C6H11NO2/c1-4(5(2)8)7-6(3)9/h4H,1-3H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15903 InChIKey IRVPUNRJDRXQBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15904 SMILE CC(O)C(C)N=C(C)O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15904 InChI InChI=1S/C6H13NO2/c1-4(5(2)8)7-6(3)9/h4-5,8H,1-3H3,(H,7,9) C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15904 InChIKey ZCGNIFXXTKDQRT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15905 SMILE CC([NH3+])C(C)O C4H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-15905 InChI InChI=1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-15905 InChIKey FERWBXLFSBWTDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-15906 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)N(O)c2ccccc2C1=O C25H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15906 InChI InChI=1S/C25H33NO3/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26(29)24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27,29H,8-9,14,16H2,1-5H3/b18-13+,19-10+ C25H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15906 InChIKey CHMBGHGLJJOOSO-VAKGXLRMSA-N Marvin 26.1 7 2026-09-22 +CPD-15907 SMILE CC1=CC(=O)c2ccccc2N1 C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-15907 InChI InChI=1S/C10H9NO/c1-7-6-10(12)8-4-2-3-5-9(8)11-7/h2-6H,1H3,(H,11,12) C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-15907 InChIKey NWINIEGDLHHNLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15908 SMILE CC(C)=CC(O)C\C(C)=C\CC\C(C)=C\CC1=C(C)Nc2ccccc2C1=O C25H33NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15908 InChI InChI=1S/C25H33NO2/c1-17(2)15-21(27)16-19(4)10-8-9-18(3)13-14-22-20(5)26-24-12-7-6-11-23(24)25(22)28/h6-7,10-13,15,21,27H,8-9,14,16H2,1-5H3,(H,26,28)/b18-13+,19-10+ C25H33NO2 0 Marvin 26.1 7 2026-09-22 +CPD-15908 InChIKey ODRSQPIWTIGZOH-VAKGXLRMSA-N Marvin 26.1 7 2026-09-22 +CPD-15909 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)Nc2ccccc2C1=O C25H33NO 0 Marvin 26.1 7 2026-09-22 +CPD-15909 InChI InChI=1S/C25H33NO/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)26-24-15-7-6-14-23(24)25(22)27/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3,(H,26,27)/b19-12+,20-16+ C25H33NO 0 Marvin 26.1 7 2026-09-22 +CPD-15909 InChIKey JHMLNOXMSHURLQ-YEFHWUCQSA-N Marvin 26.1 7 2026-09-22 +CPD-15910 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c([O-])c(C)[n+]([O-])c2ccccc12 C25H32NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15910 InChI InChI=1S/C25H33NO2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-23-22-14-6-7-15-24(22)26(28)21(5)25(23)27/h6-7,10,12,14-16,27H,8-9,11,13,17H2,1-5H3/p-1/b19-12+,20-16+ C25H32NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-15910 InChIKey ZNSLRZHNFFXDSE-YEFHWUCQSA-M Marvin 26.1 7 2026-09-22 +CPD-15911 SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)[C@@H]1Cc2c(O1)c(C)[n+]([O-])c1ccccc21 C25H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15911 InChI InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5,27)23-16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)29-23/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/b18-12+/t23-,25+/m0/s1 C25H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15911 InChIKey ZEUIHPOXFICJIT-QOSXKSOISA-N Marvin 26.1 7 2026-09-22 +CPD-15912 SMILE CC(C)=CCC\C(C)=C\CCC1(C)OC1Cc1c([O-])c(C)[n+]([O-])c2ccccc12 C25H32NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15912 InChI InChI=1S/C25H33NO3/c1-17(2)10-8-11-18(3)12-9-15-25(5)23(29-25)16-21-20-13-6-7-14-22(20)26(28)19(4)24(21)27/h6-7,10,12-14,23,27H,8-9,11,15-16H2,1-5H3/p-1/b18-12+ C25H32NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-15912 InChIKey BXVJMAHFHWAYHD-LDADJPATSA-M Marvin 26.1 7 2026-09-22 +CPD-15913 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC12OC1(C)N(O)c1ccccc1C2=O C25H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-15913 InChI InChI=1S/C25H33NO3/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-25-23(27)21-14-6-7-15-22(21)26(28)24(25,5)29-25/h6-7,10,12,14-16,28H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C25H33NO3 0 Marvin 26.1 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InChIKey NBVUJDXFOLFBEO-YDJFNXQTSA-K Marvin 26.1 7 2026-09-22 +CPD-15928 SMILE CC(C)CC(=O)CC(=C)C=C C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-15928 InChI InChI=1S/C10H16O/c1-5-9(4)7-10(11)6-8(2)3/h5,8H,1,4,6-7H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-15928 InChIKey IAUTWQNZPYUFQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-15929 SMILE CC(C)C[C@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-15929 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m0/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-15929 InChIKey RHAXCOKCIAVHPB-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-15930 SMILE CC(C)C[C@@H](O)CC(=C)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-15930 InChI InChI=1S/C10H18O/c1-5-9(4)7-10(11)6-8(2)3/h5,8,10-11H,1,4,6-7H2,2-3H3/t10-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-15930 InChIKey RHAXCOKCIAVHPB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-15932 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1CO C29H48NO7 1 Marvin 26.1 7 2026-09-22 +CPD-15932 InChI InChI=1S/C29H47NO7/c1-8-25-22(17-31)11-9-10-12-24(32)19(3)15-20(4)28(18(2)13-14-26(33)36-25)37-29-27(34)23(30(6)7)16-21(5)35-29/h9-14,18-23,25,27-29,31,34H,8,15-17H2,1-7H3/p+1/b11-9+,12-10+,14-13+/t18-,19+,20-,21+,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO7 1 Marvin 26.1 7 2026-09-22 +CPD-15932 InChIKey HREUKRQZLNMEFQ-KMWMHNJKSA-O Marvin 26.1 7 2026-09-22 +CPD-15933 SMILE CC[C@H]1OC(=O)\C=C\[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\C=C\[C@@H]1C C29H48NO6 1 Marvin 26.1 7 2026-09-22 +CPD-15933 InChI InChI=1S/C29H47NO6/c1-9-25-18(2)12-10-11-13-24(31)20(4)16-21(5)28(19(3)14-15-26(32)35-25)36-29-27(33)23(30(7)8)17-22(6)34-29/h10-15,18-23,25,27-29,33H,9,16-17H2,1-8H3/p+1/b12-10+,13-11+,15-14+/t18-,19-,20+,21-,22+,23-,25+,27+,28+,29-/m0/s1 C29H48NO6 1 Marvin 26.1 7 2026-09-22 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CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H88NO22 1 Marvin 26.1 7 2026-09-22 +CPD-15959 InChI InChI=1S/C52H87NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,17-18,25-31,33-35,37-51,55,57,59-64H,13,16,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H88NO22 1 Marvin 26.1 7 2026-09-22 +CPD-15959 InChIKey BWXQUQUEQJXECW-AZKJBOOCSA-O Marvin 26.1 7 2026-09-22 +CPD-15960 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C52H90NO22 1 Marvin 26.1 7 2026-09-22 +CPD-15960 InChI InChI=1S/C52H89NO22/c1-13-34-31(23-67-50-47(66-12)46(65-11)39(59)27(5)69-50)18-24(2)14-15-32(56)25(3)19-30(16-17-54)43(26(4)33(57)20-36(58)71-34)74-51-45(75-49-42(62)41(61)40(60)35(22-55)72-49)38(53(9)10)44(28(6)70-51)73-37-21-52(8,64)48(63)29(7)68-37/h14-15,18,25-31,33-35,37-51,54-55,57,59-64H,13,16-17,19-23H2,1-12H3/p+1/b15-14+,24-18+/t25-,26+,27-,28-,29+,30+,31-,33-,34-,35-,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48+,49+,50-,51+,52-/m1/s1 C52H90NO22 1 Marvin 26.1 7 2026-09-22 +CPD-15960 InChIKey OMYCCYUTWDTWNV-AZKJBOOCSA-O Marvin 26.1 7 2026-09-22 +CPD-15961 SMILE CC(=O)N(O)CCCP(O)([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-15961 InChI InChI=1S/C5H12NO5P/c1-5(7)6(8)3-2-4-12(9,10)11/h8H,2-4H2,1H3,(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-15961 InChIKey PKMNDDZSIHLLLI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-15962 SMILE CC(=O)N(O)C[C@@H](O)CP(O)([O-])=O C5H11NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-15962 InChI InChI=1S/C5H12NO6P/c1-4(7)6(9)2-5(8)3-13(10,11)12/h5,8-9H,2-3H2,1H3,(H2,10,11,12)/p-1/t5-/m1/s1 C5H11NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-15962 InChIKey SMXUDUOWTDBXDT-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +CPD-15963 SMILE OC(CC([O-])=O)(CP(O)([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15963 InChI InChI=1S/C5H9O8P/c6-3(7)1-5(10,4(8)9)2-14(11,12)13/h10H,1-2H2,(H,6,7)(H,8,9)(H2,11,12,13)/p-3/t5-/m1/s1 C5H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15963 InChIKey PHYKLCHCKYTLRX-RXMQYKEDSA-K Marvin 26.1 7 2026-09-22 +CPD-15964 SMILE OC(C(CP(O)([O-])=O)C([O-])=O)C([O-])=O C5H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15964 InChI InChI=1S/C5H9O8P/c6-3(5(9)10)2(4(7)8)1-14(11,12)13/h2-3,6H,1H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-3 C5H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-15964 InChIKey GYZWJVABCVOQAV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-15965 SMILE OP([O-])(=O)CCC(=O)C([O-])=O C4H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD-15965 InChI InChI=1S/C4H7O6P/c5-3(4(6)7)1-2-11(8,9)10/h1-2H2,(H,6,7)(H2,8,9,10)/p-2 C4H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD-15965 InChIKey JDJXYEAWFIGKSA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-15966 SMILE [NH3+]CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15966 InChI InChI=1S/C12H22N4O10P2/c13-3-1-5-27(20,21)26-28(22,23)24-6-7-9(17)10(18)11(25-7)16-4-2-8(14)15-12(16)19/h2,4,7,9-11,17-18H,1,3,5-6,13H2,(H,20,21)(H,22,23)(H2,14,15,19)/p-2/t7-,9-,10-,11-/m1/s1 C12H20N4O10P2 -2 Marvin 26.1 7 2026-09-22 +CPD-15966 InChIKey OGKREJFVUHDHTP-QCNRFFRDSA-L Marvin 26.1 7 2026-09-22 +CPD-15967 SMILE ONCCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15967 InChI InChI=1S/C12H22N4O11P2/c13-8-2-4-16(12(19)15-8)11-10(18)9(17)7(26-11)6-25-29(23,24)27-28(21,22)5-1-3-14-20/h2,4,7,9-11,14,17-18,20H,1,3,5-6H2,(H,21,22)(H,23,24)(H2,13,15,19)/p-3/t7-,9-,10-,11-/m1/s1 C12H19N4O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15967 InChIKey RFUUWOPHUGSHMU-QCNRFFRDSA-K Marvin 26.1 7 2026-09-22 +CPD-15968 SMILE CC(=O)N(O)CCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15968 InChI InChI=1S/C14H24N4O12P2/c1-8(19)18(23)4-2-6-31(24,25)30-32(26,27)28-7-9-11(20)12(21)13(29-9)17-5-3-10(15)16-14(17)22/h3,5,9,11-13,20-21,23H,2,4,6-7H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-3/t9-,11-,12-,13-/m1/s1 C14H21N4O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-15968 InChIKey HITZUCVQZISFQN-OJAKKHQRSA-K Marvin 26.1 7 2026-09-22 +CPD-15970 SMILE 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InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15972 InChIKey GUBGYTABKSRVRQ-QKKXKWKRSA-N Marvin 26.1 7 2026-09-22 +CPD-15973 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15973 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15973 InChIKey ITPHOIFCAFNCLL-QKKXKWKRSA-L Marvin 26.1 7 2026-09-22 +CPD-15974 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15974 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15974 InChIKey ITPHOIFCAFNCLL-DCSYEGIMSA-L Marvin 26.1 7 2026-09-22 +CPD-15975 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15975 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15975 InChIKey GUBGYTABKSRVRQ-CUHNMECISA-N Marvin 26.1 7 2026-09-22 +CPD-15976 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15976 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15976 InChIKey GUBGYTABKSRVRQ-MFRLZQSSSA-N Marvin 26.1 7 2026-09-22 +CPD-15977 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-15977 InChI InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-/t37-/m0/s1 C39H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-15977 InChIKey AFSHUZFNMVJNKX-LLWMBOQKSA-N Marvin 26.1 7 2026-09-22 +CPD-15978 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15978 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15978 InChIKey ITPHOIFCAFNCLL-CUHNMECISA-L Marvin 26.1 7 2026-09-22 +CPD-15979 SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15979 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15979 InChIKey NBSCHQHZLSJFNQ-QTVWNMPRSA-L Marvin 26.1 7 2026-09-22 +CPD-15980 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15980 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15980 InChIKey VFRROHXSMXFLSN-KVTDHHQDSA-L Marvin 26.1 7 2026-09-22 +CPD-15982 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15982 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15982 InChIKey ITPHOIFCAFNCLL-PICCSMPSSA-L Marvin 26.1 7 2026-09-22 +CPD-15983 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15983 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15983 InChIKey ITPHOIFCAFNCLL-QUYVBRFLSA-L Marvin 26.1 7 2026-09-22 +CPD-15984 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15984 InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-15984 InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-22 +CPD-15986 SMILE OC[C@@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15986 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15986 InChIKey LKDRXBCSQODPBY-BGPJRJDNSA-N Marvin 26.1 7 2026-09-22 +CPD-15987 SMILE OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15987 InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15987 InChIKey LKDRXBCSQODPBY-FSIIMWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-15988 SMILE OC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15988 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15988 InChIKey RFSUNEUAIZKAJO-BGPJRJDNSA-N Marvin 26.1 7 2026-09-22 +CPD-15989 SMILE OC[C@@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15989 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-15989 InChIKey RFSUNEUAIZKAJO-FSIIMWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-15990 SMILE OC[C@H]1OC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15990 InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-15990 InChIKey HDTRYLNUVZCQOY-MFAKQEFJSA-N Marvin 26.1 7 2026-09-22 +CPD-15991 SMILE OC[C@H]1OC(OC2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15991 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-15991 InChIKey LABSPYBHMPDTEL-MFAKQEFJSA-L Marvin 26.1 7 2026-09-22 +CPD-15993 SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-15993 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11?,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-15993 InChIKey NPPBXRUFMKQFPT-ZMYKSUFESA-N Marvin 26.1 7 2026-09-22 +CPD-15995 SMILE CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C20H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-15995 InChI InChI=1S/C20H32O5/c1-7-17-11(2)8-9-16(21)12(3)10-13(4)18(22)14(5)19(23)15(6)20(24)25-17/h8-9,11-15,17-18,22H,7,10H2,1-6H3/b9-8+/t11-,12-,13+,14-,15-,17-,18+/m1/s1 C20H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-15995 InChIKey YFFOFFWSBYZSOI-HQWJGCFGSA-N Marvin 26.1 7 2026-09-22 +CPD-15996 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C28H48NO9 1 Marvin 26.1 7 2026-09-22 +CPD-15996 InChI InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1 C28H48NO9 1 Marvin 26.1 7 2026-09-22 +CPD-15996 InChIKey JGNNRPWTNULSRW-BLNRMBNUSA-O Marvin 26.1 7 2026-09-22 +CPD-15997 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C C28H48NO8 1 Marvin 26.1 7 2026-09-22 +CPD-15997 InChI InChI=1S/C28H47NO8/c1-14-10-11-22(31)15(2)12-16(3)25(37-28-24(33)21(29(8)9)13-17(4)35-28)18(5)23(32)19(6)27(34)36-26(14)20(7)30/h10-11,14-21,24-26,28,30,33H,12-13H2,1-9H3/p+1/b11-10+/t14-,15-,16+,17-,18+,19-,20-,21+,24-,25+,26+,28+/m1/s1 C28H48NO8 1 Marvin 26.1 7 2026-09-22 +CPD-15997 InChIKey SXXXXTQMWPXIES-VJNSTPMQSA-O Marvin 26.1 7 2026-09-22 +CPD-15998 SMILE C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O C25H44NO8 1 Marvin 26.1 7 2026-09-22 +CPD-15998 InChI InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1 C25H44NO8 1 Marvin 26.1 7 2026-09-22 +CPD-15998 InChIKey HYJMTIGQCJGKFQ-CGNAQTDSSA-O Marvin 26.1 7 2026-09-22 +CPD-15999 SMILE OC1C([O-])=NC(=O)[NH+]=C1[O-] C4H3N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15999 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1,7H,(H2,5,6,8,9,10)/p-1 C4H3N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-15999 InChIKey BVEWMNTVZPFPQI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16 SMILE Oc1cc(O)cc(O)c1 C6H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-16 InChI InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-16 InChIKey QCDYQQDYXPDABM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-160 SMILE C[NH+](C)CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C9H16NO8PR2 0 Marvin 26.1 7 2026-09-22 +CPD-16001 SMILE CCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16001 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,24-26,30-32,36,47-48H,4-6,9-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16001 InChIKey LFNOUYUFXGXNNP-UBPKJMQESA-I Marvin 26.1 7 2026-09-22 +CPD-16002 SMILE CCC\C=C/C=C/CCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16002 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-9,24-26,30-32,36,47-48H,4-5,10-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6-,9-8+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16002 InChIKey BYTPWDGOFOHVBJ-VQPDXUEBSA-I Marvin 26.1 7 2026-09-22 +CPD-16003 SMILE CCC\C=C/C=C/CCCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16003 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-7H,2-3,8-15H2,1H3,(H,17,18)/p-1/b5-4-,7-6+ C16H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16003 InChIKey POHNQQRJOMLPNT-SCFJQAPRSA-M Marvin 26.1 7 2026-09-22 +CPD-16004 SMILE CCC\C=C/C=C/CCCCCCCCCO C16H30O 0 Marvin 26.1 7 2026-09-22 +CPD-16004 InChI InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4-,7-6+ C16H30O 0 Marvin 26.1 7 2026-09-22 +CPD-16004 InChIKey CIVIWCVVOFNUST-SCFJQAPRSA-N Marvin 26.1 7 2026-09-22 +CPD-16005 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +CPD-16005 InChI InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/p-5/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -5 Marvin 26.1 7 2026-09-22 +CPD-16005 InChIKey ACFIXJIJDZMPPO-OPDHFMQKSA-I Marvin 26.1 7 2026-09-22 +CPD-16006 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)N2C=CCC(=C2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16006 InChI InChI=1S/C21H29N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1,3-4,7-8,10-11,13-16,20-21,29-32H,2,5-6H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16006 InChIKey BOPGDPNILDQYTO-OPDHFMQKSA-K Marvin 26.1 7 2026-09-22 +CPD-16007 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +CPD-16007 InChI InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p-3/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H25N7O17P3 -3 Marvin 26.1 7 2026-09-22 +CPD-16007 InChIKey XJLXINKUBYWONI-OPDHFMQKSA-K Marvin 26.1 7 2026-09-22 +CPD-16008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +CPD-16008 InChI InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,20+,21-/m1/s1 C21H26N7O14P2 -1 Marvin 26.1 7 2026-09-22 +CPD-16008 InChIKey BAWFJGJZGIEFAR-OPDHFMQKSA-M Marvin 26.1 7 2026-09-22 +CPD-16010 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=NCC([O-])=N[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N C131H208N39O31 -21 Marvin 26.1 7 2026-09-22 +CPD-16010 InChI InChI=1S/C131H229N39O31/c1-23-71(16)102(163-97(176)60-135)122(194)146-62-98(177)148-74(19)109(181)164-100(69(12)13)124(196)160-88(55-65(4)5)116(188)155-84(41-30-33-51-134)115(187)165-101(70(14)15)125(197)161-90(57-67(8)9)118(190)168-106(77(22)173)128(200)169-105(76(21)172)123(195)147-63-99(178)150-92(58-68(10)11)129(201)170-54-36-44-94(170)121(193)149-75(20)108(180)158-89(56-66(6)7)117(189)166-104(73(18)25-3)127(199)162-93(64-171)120(192)159-91(59-78-61-145-80-38-27-26-37-79(78)80)119(191)167-103(72(17)24-2)126(198)157-83(40-29-32-50-133)111(183)154-85(42-34-52-143-130(139)140)112(184)152-82(39-28-31-49-132)110(182)153-86(43-35-53-144-131(141)142)113(185)156-87(46-48-96(137)175)114(186)151-81(107(138)179)45-47-95(136)174/h26-27,37-38,61,65-77,81-94,100-106,145,171-173H,23-25,28-36,39-60,62-64,132-135H2,1-22H3,(H2,136,174)(H2,137,175)(H2,138,179)(H,146,194)(H,147,195)(H,148,177)(H,149,193)(H,150,178)(H,151,186)(H,152,184)(H,153,182)(H,154,183)(H,155,188)(H,156,185)(H,157,198)(H,158,180)(H,159,192)(H,160,196)(H,161,197)(H,162,199)(H,163,176)(H,164,181)(H,165,187)(H,166,189)(H,167,191)(H,168,190)(H,169,200)(H4,139,140,143)(H4,141,142,144)/p-21/t71-,72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,100-,101-,102-,103-,104-,105-,106-/m0/s1 C131H208N39O31 -21 Marvin 26.1 7 2026-09-22 +CPD-16010 InChIKey VDXZNPDIRNWWCW-JFTDCZMZSA-A Marvin 26.1 7 2026-09-22 +CPD-16013 SMILE CCC(=[NH2+])C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16013 InChI InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16013 InChIKey WRBRCYPPGUCRHW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16015 SMILE CC(=[NH2+])C([O-])=O C3H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16015 InChI InChI=1S/C3H5NO2/c1-2(4)3(5)6/h4H,1H3,(H,5,6) C3H5NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16015 InChIKey DUAWRLXHCUAWMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16016 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CCC=C(C)C)C1(C)C C48H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-16016 InChI InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1 C48H82O2 0 Marvin 26.1 7 2026-09-22 +CPD-16016 InChIKey DKYFEOWQCCNWLB-GYZZQDEESA-N Marvin 26.1 7 2026-09-22 +CPD-16017 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4C3=CC=C2C1)[C@H](C)\C=C\[C@H](C)C(C)C C46H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-16017 InChI InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1 C46H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-16017 InChIKey VVZNLLXLOKRQPH-NZIRWOIASA-N Marvin 26.1 7 2026-09-22 +CPD-16018 SMILE [O-]C(=O)C(Br)=C C3H2BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16018 InChI InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2BrO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16018 InChIKey HMENQNSSJFLQOP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16020 SMILE Nc1nc(O)nc2n(cnc12)[C@H]1C[C@H](O)[C@@H](CO)O1 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-16020 InChI InChI=1S/C10H13N5O4/c11-8-7-9(14-10(18)13-8)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-16020 InChIKey SWFIFWZFCNRPBN-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +CPD-16021 SMILE [O-]C(=O)C(F)=C C3H2FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16021 InChI InChI=1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)/p-1 C3H2FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16021 InChIKey TYCFGHUTYSLISP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16022 SMILE CC(Cl)=C C3H5Cl 0 Marvin 26.1 7 2026-09-22 +CPD-16022 InChI InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 C3H5Cl 0 Marvin 26.1 7 2026-09-22 +CPD-16022 InChIKey PNLQPWWBHXMFCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16023 SMILE ClC(=C)C#N C3H2ClN 0 Marvin 26.1 7 2026-09-22 +CPD-16023 InChI InChI=1S/C3H2ClN/c1-3(4)2-5/h1H2 C3H2ClN 0 Marvin 26.1 7 2026-09-22 +CPD-16023 InChIKey OYUNTGBISCIYPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16051 SMILE CC(O)(Cl)C([O-])=O C3H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16051 InChI InChI=1S/C3H5ClO3/c1-3(4,7)2(5)6/h7H,1H3,(H,5,6)/p-1 C3H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16051 InChIKey DSCUFZSWIGAJKM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-161 SMILE [NH3+][C@@H](CCCCNC([O-])=[NH2+])C([O-])=O C7H15N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-161 InChI InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 C7H15N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-161 InChIKey XIGSAGMEBXLVJJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-16149 SMILE C[C@@H](Cl)C([O-])=O C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16149 InChI InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-16149 InChIKey GAWAYYRQGQZKCR-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +CPD-16153 SMILE Cl\C=C\C#N C3H2ClN 0 Marvin 26.1 7 2026-09-22 +CPD-16153 InChI InChI=1S/C3H2ClN/c4-2-1-3-5/h1-2H/b2-1+ C3H2ClN 0 Marvin 26.1 7 2026-09-22 +CPD-16153 InChIKey DKFAYHWIVQDPCC-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +CPD-16154 SMILE OC[C@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16154 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16154 InChIKey RHKKZBWRNHGJEZ-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-22 +CPD-16155 SMILE O[C@@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16155 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16155 InChIKey HXRNACQBNUPKDX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-22 +CPD-16156 SMILE O[C@@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16156 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16156 InChIKey HXRNACQBNUPKDX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-22 +CPD-16157 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16157 InChI InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16157 InChIKey ITPHOIFCAFNCLL-MFRLZQSSSA-L Marvin 26.1 7 2026-09-22 +CPD-16158 SMILE OC[C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16158 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16158 InChIKey RHKKZBWRNHGJEZ-BGPJRJDNSA-L Marvin 26.1 7 2026-09-22 +CPD-16159 SMILE OC[C@@H]1O[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16159 InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16159 InChIKey RHKKZBWRNHGJEZ-FSIIMWSLSA-L Marvin 26.1 7 2026-09-22 +CPD-16160 SMILE O[C@H]1CO[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16160 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16160 InChIKey HXRNACQBNUPKDX-BGPJRJDNSA-L Marvin 26.1 7 2026-09-22 +CPD-16161 SMILE O[C@H]1CO[C@@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16161 InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-16161 InChIKey HXRNACQBNUPKDX-FSIIMWSLSA-L Marvin 26.1 7 2026-09-22 +CPD-16162 SMILE OC[C@H]1O[C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16162 InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16162 InChIKey LABSPYBHMPDTEL-BTLHAWITSA-L Marvin 26.1 7 2026-09-22 +CPD-16163 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-16163 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-16163 InChIKey QLTSDROPCWIKKY-APUCNYFVSA-P Marvin 26.1 7 2026-09-22 +CPD-16164 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-16164 InChI InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H26N2O9 2 Marvin 26.1 7 2026-09-22 +CPD-16164 InChIKey QLTSDROPCWIKKY-PMCTYKHCSA-P Marvin 26.1 7 2026-09-22 +CPD-16165 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-16165 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-16165 InChIKey NPPBXRUFMKQFPT-APUCNYFVSA-N Marvin 26.1 7 2026-09-22 +CPD-16166 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-16166 InChI InChI=1S/C12H25N2O12P/c13-5-9(18)10(3(1-15)24-11(5)19)26-12-6(14)8(17)7(16)4(25-12)2-23-27(20,21)22/h3-12,15-19H,1-2,13-14H2,(H2,20,21,22)/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1 C12H25N2O12P 0 Marvin 26.1 7 2026-09-22 +CPD-16166 InChIKey NPPBXRUFMKQFPT-PMCTYKHCSA-N Marvin 26.1 7 2026-09-22 +CPD-16167 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-16167 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-16167 InChIKey BRGMHAYQAZFZDJ-FMDGEEDCSA-K Marvin 26.1 7 2026-09-22 +CPD-16168 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-16168 InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8+/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-16168 InChIKey BRGMHAYQAZFZDJ-PVFLNQBWSA-K Marvin 26.1 7 2026-09-22 +CPD-16169 SMILE [O-]C(=O)c1ccccc1[I]=O C7H4IO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16169 InChI InChI=1S/C7H5IO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)/p-1 C7H4IO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16169 InChIKey IFPHDUVGLXEIOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16171 SMILE CCCCC\C=C/C[C@@H]1O[C@@H]1[C@H](O)\C=C/C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16171 InChI InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18-20(24-18)17(21)14-11-8-6-7-10-13-16-19(22)23/h6-7,9,11-12,14,17-18,20-21H,2-5,8,10,13,15-16H2,1H3,(H,22,23)/p-1/b7-6-,12-9-,14-11-/t17-,18+,20-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16171 InChIKey DWNBPRRXEVJMPO-PNMSFAEXSA-M Marvin 26.1 7 2026-09-22 +CPD-16172 SMILE Nc1ccccc1C=O C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16172 InChI InChI=1S/C7H7NO/c8-7-4-2-1-3-6(7)5-9/h1-5H,8H2 C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16172 InChIKey FXWFZIRWWNPPOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16173 SMILE c1onc2ccccc12 C7H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-16173 InChI InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H C7H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-16173 InChIKey FZKCAHQKNJXICB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16174 SMILE Oc1ccc2[nH]ccc2c1 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16174 InChI InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16174 InChIKey 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26.1 7 2026-09-22 +CPD-16178 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-6,10H,9H2/b6-5- C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-16178 InChIKey UBLXQNDOZQESPG-WAYWQWQTSA-N Marvin 26.1 7 2026-09-22 +CPD-16179 SMILE Oc1ccc(CC=[NH2+])cc1 C8H10NO 1 Marvin 26.1 7 2026-09-22 +CPD-16179 InChI InChI=1S/C8H9NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,9-10H,5H2/p+1 C8H10NO 1 Marvin 26.1 7 2026-09-22 +CPD-16179 InChIKey OMVOFIWLPQPOCU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16180 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +CPD-16181 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-16181 InChI InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/p-1/t5-,6-,7-,8-,9-,10+,11+,12-,13?,14+/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-16181 InChIKey KFEUJDWYNGMDBV-KTNASFDVSA-M Marvin 26.1 7 2026-09-22 +CPD-16182 SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C12H21O12 -1 Marvin 26.1 7 2026-09-22 +CPD-16182 InChI InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/p-1/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1 C12H21O12 -1 Marvin 26.1 7 2026-09-22 +CPD-16182 InChIKey JYTUSYBCFIZPBE-ZNLUKOTNSA-M Marvin 26.1 7 2026-09-22 +CPD-16183 SMILE [O-]C(=Nc1ncnc2[nH]cnc12)c1ccccc1 C12H8N5O -1 Marvin 26.1 7 2026-09-22 +CPD-16183 InChI InChI=1S/C12H9N5O/c18-12(8-4-2-1-3-5-8)17-11-9-10(14-6-13-9)15-7-16-11/h1-7H,(H2,13,14,15,16,17,18)/p-1 C12H8N5O -1 Marvin 26.1 7 2026-09-22 +CPD-16183 InChIKey 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InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H C6H5BrO2 0 Marvin 26.1 7 2026-09-22 +CPD-1621 InChIKey MPCCNXGZCOXPMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16347 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16347 InChI InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/t35-,36+,40+,41+,42-,46+/m0/s1 C47H81N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16347 InChIKey GBMJOTOUUWGTIA-FUMULLQGSA-I Marvin 26.1 7 2026-09-22 +CPD-16348 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16348 InChI InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t33?,34-,38-,39-,40+,44-/m1/s1 C45H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16348 InChIKey QIBKBVRVOFIKLN-SBPVGHMXSA-I Marvin 26.1 7 2026-09-22 +CPD-16352 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C42H85NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16352 InChI 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InChI=1S/C44H89NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(48)43(50)44(51)45-39(38-46)42(49)40(47)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-43,46-50H,3-38H2,1-2H3,(H,45,51)/p-1/t39-,40+,41+,42-,43-/m0/s1 C44H88NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-16361 InChIKey IMHKEXOLDHXQAG-SUUDYLNVSA-M Marvin 26.1 7 2026-09-22 +CPD-16363 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C60H114NO24P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16363 InChI 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InChI=1S/C62H121NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(65)63-42(46(66)43(64)38-36-34-32-30-28-16-14-12-10-8-6-4-2)40-83-89(79,80)88-61-57(77)53(73)52(72)56(76)60(61)86-62-58(78)48(68)47(67)44(85-62)41-84-90(81,82)87-59-54(74)50(70)49(69)51(71)55(59)75/h42-44,46-62,64,66-78H,3-41H2,1-2H3,(H,63,65)(H,79,80)(H,81,82)/p-3/t42-,43+,44+,46-,47+,48-,49-,50-,51+,52+,53+,54+,55+,56-,57+,58-,59-,60+,61+,62?/m0/s1 C62H118NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16368 InChIKey KMTRPPDJIYGURJ-UPSKFMFASA-K Marvin 26.1 7 2026-09-22 +CPD-16369 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C60H114NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16369 InChI 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InChI=1S/C62H121NO26P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(65)61(79)63-41(45(66)42(64)37-35-33-31-29-27-16-14-12-10-8-6-4-2)39-84-90(80,81)89-60-56(77)52(73)51(72)55(76)59(60)87-62-57(78)47(68)46(67)44(86-62)40-85-91(82,83)88-58-53(74)49(70)48(69)50(71)54(58)75/h41-60,62,64-78H,3-40H2,1-2H3,(H,63,79)(H,80,81)(H,82,83)/p-3/t41-,42+,43-,44+,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1 C62H118NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16370 InChIKey DBKQSCMOMGQYBE-MRPRWLMYSA-K Marvin 26.1 7 2026-09-22 +CPD-16371 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C60H114NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16371 InChI InChI=1S/C60H117NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(63)43(65)59(78)61-38(42(64)39(62)34-32-30-28-26-24-16-14-12-10-8-6-4-2)36-83-89(79,80)88-58-54(76)50(72)49(71)53(75)57(58)86-60-55(77)45(67)44(66)41(85-60)37-84-90(81,82)87-56-51(73)47(69)46(68)48(70)52(56)74/h38-58,60,62-77H,3-37H2,1-2H3,(H,61,78)(H,79,80)(H,81,82)/p-3/t38-,39+,40+,41+,42-,43-,44+,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56-,57+,58+,60?/m0/s1 C60H114NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16371 InChIKey WIOUEBUIPRZJNK-CPADTJKJSA-K Marvin 26.1 7 2026-09-22 +CPD-16372 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C62H118NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16372 InChI InChI=1S/C62H121NO27P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-42(65)45(67)61(80)63-40(44(66)41(64)36-34-32-30-28-26-16-14-12-10-8-6-4-2)38-85-91(81,82)90-60-56(78)52(74)51(73)55(77)59(60)88-62-57(79)47(69)46(68)43(87-62)39-86-92(83,84)89-58-53(75)49(71)48(70)50(72)54(58)76/h40-60,62,64-79H,3-39H2,1-2H3,(H,63,80)(H,81,82)(H,83,84)/p-3/t40-,41+,42+,43+,44-,45-,46+,47-,48-,49-,50+,51+,52+,53+,54+,55-,56+,57-,58-,59+,60+,62?/m0/s1 C62H118NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16372 InChIKey SQXZQHDWAOQNOP-MJWOLKCGSA-K Marvin 26.1 7 2026-09-22 +CPD-16374 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO11P -2 Marvin 26.1 7 2026-09-22 +CPD-16374 InChI InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-2/t40-,41+,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO11P -2 Marvin 26.1 7 2026-09-22 +CPD-16374 InChIKey SJUUDDANVVUTJD-LOTZUYGHSA-L Marvin 26.1 7 2026-09-22 +CPD-16375 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO11P -2 Marvin 26.1 7 2026-09-22 +CPD-16375 InChI InChI=1S/C50H100NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(53)51-42(43(52)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)41-61-63(59,60)62-50-48(57)46(55)45(54)47(56)49(50)58/h42-43,45-50,52,54-58H,3-41H2,1-2H3,(H,51,53)(H,59,60)/p-2/t42-,43+,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO11P -2 Marvin 26.1 7 2026-09-22 +CPD-16375 InChIKey ORSGBBKDFSRJSQ-PCIXLOPBSA-L Marvin 26.1 7 2026-09-22 +CPD-16376 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16376 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(51)48(57)49-39(40(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-60-62(58,59)61-47-45(55)43(53)42(52)44(54)46(47)56/h39-47,50-56H,3-38H2,1-2H3,(H,49,57)(H,58,59)/p-2/t39-,40+,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16376 InChIKey VNKKSGSHXRHPDZ-LIMFHIGASA-L Marvin 26.1 7 2026-09-22 +CPD-16377 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16377 InChI InChI=1S/C48H96NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(51)49-39(38-60-62(58,59)61-48-46(56)44(54)43(53)45(55)47(48)57)42(52)40(50)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-40,42-48,50,52-57H,3-38H2,1-2H3,(H,49,51)(H,58,59)/p-2/t39-,40+,42-,43-,44-,45+,46+,47+,48-/m0/s1 C48H94NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16377 InChIKey OBGQZGVSCDFIHI-UNBICIHQSA-L Marvin 26.1 7 2026-09-22 +CPD-16378 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16378 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(53)50(59)51-41(42(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)40-62-64(60,61)63-49-47(57)45(55)44(54)46(56)48(49)58/h41-49,52-58H,3-40H2,1-2H3,(H,51,59)(H,60,61)/p-2/t41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16378 InChIKey XYCNASUKVOVNSX-JZZCRTNLSA-L Marvin 26.1 7 2026-09-22 +CPD-16379 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16379 InChI InChI=1S/C50H100NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(53)51-41(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)44(54)42(52)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-42,44-50,52,54-59H,3-40H2,1-2H3,(H,51,53)(H,60,61)/p-2/t41-,42+,44-,45-,46-,47+,48+,49+,50-/m0/s1 C50H98NO12P -2 Marvin 26.1 7 2026-09-22 +CPD-16379 InChIKey ZAWCXEGDYSBAHF-UQQZGOFLSA-L Marvin 26.1 7 2026-09-22 +CPD-16380 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO13P -2 Marvin 26.1 7 2026-09-22 +CPD-16380 InChI InChI=1S/C48H96NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(51)48(58)49-38(37-61-63(59,60)62-47-45(56)43(54)42(53)44(55)46(47)57)41(52)39(50)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-47,50-57H,3-37H2,1-2H3,(H,49,58)(H,59,60)/p-2/t38-,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO13P -2 Marvin 26.1 7 2026-09-22 +CPD-16380 InChIKey WHEIQLYBLPWARO-JCERAKAVSA-L Marvin 26.1 7 2026-09-22 +CPD-16381 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO13P -2 Marvin 26.1 7 2026-09-22 +CPD-16381 InChI InChI=1S/C50H100NO13P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-42(53)50(60)51-40(39-63-65(61,62)64-49-47(58)45(56)44(55)46(57)48(49)59)43(54)41(52)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h40-49,52-59H,3-39H2,1-2H3,(H,51,60)(H,61,62)/p-2/t40-,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO13P -2 Marvin 26.1 7 2026-09-22 +CPD-16381 InChIKey PMXMKGYRVPAIJJ-MMZNESQASA-L Marvin 26.1 7 2026-09-22 +CPD-16382 SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H94NO14P -2 Marvin 26.1 7 2026-09-22 +CPD-16382 InChI InChI=1S/C48H96NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(51)41(53)48(59)49-37(36-62-64(60,61)63-47-45(57)43(55)42(54)44(56)46(47)58)40(52)38(50)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-47,50-58H,3-36H2,1-2H3,(H,49,59)(H,60,61)/p-2/t37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47-/m0/s1 C48H94NO14P -2 Marvin 26.1 7 2026-09-22 +CPD-16382 InChIKey IFSVZMZUQHMLDK-KEMDANTFSA-L Marvin 26.1 7 2026-09-22 +CPD-16383 SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C50H98NO14P -2 Marvin 26.1 7 2026-09-22 +CPD-16383 InChI InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/p-2/t39-,40+,41+,42-,43-,44-,45-,46+,47+,48+,49-/m0/s1 C50H98NO14P -2 Marvin 26.1 7 2026-09-22 +CPD-16383 InChIKey BUJDESZERWRJFC-QMPYUXPBSA-L Marvin 26.1 7 2026-09-22 +CPD-16384 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H]2OC(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16384 InChI InChI=1S/C18H34O22P2/c19-3-2(1-36-42(34,35)40-15-10(26)6(22)5(21)7(23)11(15)27)37-18(14(30)4(3)20)38-16-12(28)8(24)9(25)13(29)17(16)39-41(31,32)33/h2-30H,1H2,(H,34,35)(H2,31,32,33)/p-3/t2-,3-,4+,5-,6-,7+,8-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18?/m1/s1 C18H31O22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16384 InChIKey DKHMHRQWWQWLAI-PNMGQCLPSA-K Marvin 26.1 7 2026-09-22 +CPD-16385 SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16385 InChI InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/p-2/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +CPD-16385 InChIKey UJXBXUSHOWRLIG-JDLYWALLSA-L Marvin 26.1 7 2026-09-22 +CPD-16387 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-16387 InChI InChI=1S/C54H106NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(58)55-41(42(57)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-68-72(66,67)71-53-50(64)48(62)47(61)49(63)52(53)70-54-51(65)46(60)45(59)43(39-56)69-54/h41-43,45-54,56-57,59-65H,3-40H2,1-2H3,(H,55,58)(H,66,67)/p-2/t41-,42+,43+,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1 C54H104NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-16387 InChIKey GZIVPMFXRVKOKZ-YYMTZJTJSA-L Marvin 26.1 7 2026-09-22 +CPD-16388 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C56H108NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-16388 InChI InChI=1S/C56H110NO16P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-46(60)57-43(44(59)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)42-70-74(68,69)73-55-52(66)50(64)49(63)51(65)54(55)72-56-53(67)48(62)47(61)45(41-58)71-56/h43-45,47-56,58-59,61-67H,3-42H2,1-2H3,(H,57,60)(H,68,69)/p-2/t43-,44+,45+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56?/m0/s1 C56H108NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-16388 InChIKey ULGWLVJPHSVAOJ-MIMKHQOHSA-L Marvin 26.1 7 2026-09-22 +CPD-16389 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-22 +CPD-16389 InChI InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(58)53(66)55-40(41(57)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)39-69-73(67,68)72-52-49(64)47(62)46(61)48(63)51(52)71-54-50(65)45(60)44(59)43(38-56)70-54/h40-52,54,56-65H,3-39H2,1-2H3,(H,55,66)(H,67,68)/p-2/t40-,41+,42-,43+,44+,45-,46+,47+,48-,49+,50-,51+,52+,54-/m0/s1 C54H104NO17P -2 Marvin 26.1 7 2026-09-22 +CPD-16389 InChIKey JANMBMKTOMMZFP-SPFZDKAQSA-L Marvin 26.1 7 2026-09-22 +CPD-16390 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCC C54H104NO17P -2 Marvin 26.1 7 2026-09-22 +CPD-16390 InChI InChI=1S/C54H106NO17P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(58)55-40(44(59)41(57)36-34-32-30-28-26-16-14-12-10-8-6-4-2)39-69-73(67,68)72-53-50(65)48(63)47(62)49(64)52(53)71-54-51(66)46(61)45(60)42(38-56)70-54/h40-42,44-54,56-57,59-66H,3-39H2,1-2H3,(H,55,58)(H,67,68)/p-2/t40-,41?,42+,44-,45+,46-,47+,48+,49-,50+,51-,52+,53+,54-/m0/s1 C54H104NO17P -2 Marvin 26.1 7 2026-09-22 +CPD-16390 InChIKey XALIYEYAGRETKK-YUUNQRIMSA-L Marvin 26.1 7 2026-09-22 +CPD-16391 SMILE CCCCCCCCCCCCCCCCCCCCCCCC[C@H](O)C([O-])=N[C@@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC C56H108NO17P -2 Marvin 26.1 7 2026-09-22 +CPD-16391 InChI 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InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +CPD-16418 InChIKey ZJTKROCMWYBRPX-DFMCVVGJSA-N Marvin 26.1 7 2026-09-22 +CPD-16419 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16419 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16419 InChIKey UOKMGZNPGFVBLH-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +CPD-16421 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16421 InChI InChI=1S/C18H29N3O15P2/c1-9-7-20(17(24)19-16(9)23)13-5-11(22)12(34-13)8-32-37(27,28)36-38(29,30)35-14-6-18(3,21(25)26)15(31-4)10(2)33-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,27,28)(H,29,30)(H,19,23,24)/p-3/t10-,11+,12-,13-,14-,15+,18+/m1/s1 C18H26N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16421 InChIKey UOKMGZNPGFVBLH-HNYOUTLDSA-K Marvin 26.1 7 2026-09-22 +CPD-16422 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-16422 InChI InChI=1S/C19H30N4O16P2/c1-9-7-22(17(26)21-16(9)25)13-5-11(24)12(37-13)8-35-40(30,31)39-41(32,33)38-14-6-19(3,23(28)29)15(10(2)36-14)20-18(27)34-4/h7,10-15,24H,5-6,8H2,1-4H3,(H,20,27)(H,30,31)(H,32,33)(H,21,25,26)/p-4/t10-,11+,12-,13-,14-,15+,19+/m1/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-16422 InChIKey KFMWANAPAPYQJS-XEGLKDIPSA-J Marvin 26.1 7 2026-09-22 +CPD-16423 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16423 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,17-/m0/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16423 InChIKey LXNLHPYBLNFMEH-VRLCQRPESA-L Marvin 26.1 7 2026-09-22 +CPD-16424 SMILE C[C@H]1O[C@@H](C[C@](C)([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16424 InChI InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10+,11-,12-,13-,17+/m1/s1 C17H25N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16424 InChIKey LXNLHPYBLNFMEH-XXXNSVIPSA-L Marvin 26.1 7 2026-09-22 +CPD-16426 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16426 InChI InChI=1S/C18H31N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,20,22,25H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H28N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16426 InChIKey SNTNNQMUKUWPMM-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +CPD-16428 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16428 InChI InChI=1S/C18H29N3O14P2/c1-9-7-21(17(24)19-16(9)23)13-5-11(22)12(33-13)8-31-36(26,27)35-37(28,29)34-14-6-18(3,20-25)15(30-4)10(2)32-14/h7,10-15,22H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,23,24)/p-3/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H26N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16428 InChIKey IKOVYVWEGRIBDT-JGQKHYKVSA-K Marvin 26.1 7 2026-09-22 +CPD-16429 SMILE C[C@@H]1O[C@@H](C[C@@](C)([C@H]1O)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16429 InChI InChI=1S/C17H27N3O15P2/c1-8-6-19(16(24)18-15(8)23)12-4-10(21)11(33-12)7-31-36(27,28)35-37(29,30)34-13-5-17(3,20(25)26)14(22)9(2)32-13/h6,9-14,21-22H,4-5,7H2,1-3H3,(H,27,28)(H,29,30)(H,18,23,24)/p-3/t9-,10-,11+,12+,13+,14-,17-/m0/s1 C17H24N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16429 InChIKey HIECTRYZGJFAGV-FMVYZHRWSA-K Marvin 26.1 7 2026-09-22 +CPD-16430 SMILE CO[C@H]1[C@H](C)O[C@H](O)C[C@]1(C)[N+]([O-])=O C8H15NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16430 InChI InChI=1S/C8H15NO5/c1-5-7(13-3)8(2,9(11)12)4-6(10)14-5/h5-7,10H,4H2,1-3H3/t5-,6-,7-,8-/m0/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16430 InChIKey GKZOPUJKVPZFRV-XAMCCFCMSA-N Marvin 26.1 7 2026-09-22 +CPD-16431 SMILE COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2O)OC[C@@H](OC(=O)c2c(C)cc(O)cc2O)[C@@H]2OCO[C@@H]42)C(OC)[C@@H](O)C1O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](O[C@@H]2O[C@H](C)[C@H]3OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O[C@@H]6C[C@@](C)([C@@H](OC)[C@H](C)O6)[N+]([O-])=O)[C@H](OC(=O)c6c(C)c(Cl)c([O-])c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@]3(C)[C@@H]2O)[C@H]1O C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-22 +CPD-16431 InChI InChI=1S/C70H97Cl2NO38/c1-24-15-31(74)16-32(75)40(24)61(82)100-36-22-94-70(60-53(36)92-23-93-60)108-37-21-91-63(46(79)52(37)109-70)106-65-56(89-13)45(78)51(35(101-65)20-86-10)104-64-47(80)55(50(87-11)27(4)97-64)105-66-57(81)68(9)59(30(7)98-66)110-69(111-68)18-33(76)48(28(5)107-69)102-38-17-34(99-39-19-67(8,73(84)85)58(90-14)29(6)96-39)49(26(3)95-38)103-62(83)41-25(2)42(71)44(77)43(72)54(41)88-12/h15-16,26-30,33-39,45-53,55-60,63-66,74-81H,17-23H2,1-14H3/p-1/t26-,27-,28-,29+,30-,33-,34-,35-,36-,37+,38+,39-,45+,46-,47-,48-,49-,50+,51?,52-,53+,55+,56?,57-,58+,59-,60-,63+,64+,65+,66+,67+,68-,69?,70-/m1/s1 C70H96Cl2NO38 -1 Marvin 26.1 7 2026-09-22 +CPD-16431 InChIKey UPADRKHAIMTUCC-JBNGTWNESA-M Marvin 26.1 7 2026-09-22 +CPD-16432 SMILE CO[C@H]1[C@@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)Oc1cc(nc(C(=O)O[C@@H]2[C@@H](C)\C=C(C)\C(=O)c3c(O)c(C)cc4C(=O)C5=C(O[C@@](C)(CN5)C(=O)[C@H]2O)C(=O)c34)c1O)C([O-])=NC1=C([O-])c2ccc(OC)cc2OC1=O C48H44N4O20 -2 Marvin 26.1 7 2026-09-22 +CPD-16432 InChI InChI=1S/C48H46N4O20/c1-17-11-19(3)40(39(59)42(60)48(6)16-49-30-36(56)23-12-18(2)34(54)29(33(17)53)28(23)38(58)41(30)72-48)71-46(63)32-37(57)26(69-27-15-47(5,52(64)65)43(67-8)20(4)68-27)14-24(50-32)44(61)51-31-35(55)22-10-9-21(66-7)13-25(22)70-45(31)62/h9-14,19-20,27,39-40,43,49,54-55,57,59H,15-16H2,1-8H3,(H,51,61)/p-2/b17-11+/t19-,20+,27+,39-,40+,43-,47-,48-/m0/s1 C48H44N4O20 -2 Marvin 26.1 7 2026-09-22 +CPD-16432 InChIKey GBZJIWQNTNUYGZ-OYVVDVHASA-L Marvin 26.1 7 2026-09-22 +CPD-16433 SMILE CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16433 InChI InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/p-2/t10-,11-,12+,13+,14+,15-,18-/m0/s1 C18H29N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16433 InChIKey QEQCMOGEDCECSI-JGQKHYKVSA-L Marvin 26.1 7 2026-09-22 +CPD-16436 SMILE C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16436 InChI InChI=1S/C17H29N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-14,21-22H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/p-2/t9-,10-,11+,12+,13+,14+,17-/m0/s1 C17H27N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-16436 InChIKey HRODALWRJULFHW-SWNFMPTGSA-L Marvin 26.1 7 2026-09-22 +CPD-16438 SMILE C[C@@H]1O[C@H](O)C[C@](C)([NH3+])[C@@H]1O C7H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-16438 InChI InChI=1S/C7H15NO3/c1-4-6(10)7(2,8)3-5(9)11-4/h4-6,9-10H,3,8H2,1-2H3/p+1/t4-,5-,6+,7-/m0/s1 C7H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-16438 InChIKey OIJZDPGKNVKVBL-YTLHQDLWSA-O Marvin 26.1 7 2026-09-22 +CPD-16439 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)CC[C@H]12 C11H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-16439 InChI InChI=1S/C11H16O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9,11,13H,3-4H2,1-2H3/t6-,7+,9+,11+/m0/s1 C11H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-16439 InChIKey GGFAHFSRIITJIJ-NONSRLQASA-N Marvin 26.1 7 2026-09-22 +CPD-16440 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C=O C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-16440 InChI InChI=1S/C10H14O3/c1-6-2-3-8-7(4-11)5-13-10(12)9(6)8/h4-6,8-10,12H,2-3H2,1H3/t6-,8+,9+,10+/m0/s1 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-16440 InChIKey VWIYAPDYXJYDDI-JZKKDOLYSA-N Marvin 26.1 7 2026-09-22 +CPD-16441 SMILE COC(=O)C1=CO[C@@H](O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C11H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-16441 InChI InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1 C11H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-16441 InChIKey XWOHZIIPBYAMJX-KHBMLBSESA-N Marvin 26.1 7 2026-09-22 +CPD-16443 SMILE CC[C@H](C)CCCCC([O-])=O C9H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16443 InChI InChI=1S/C9H18O2/c1-3-8(2)6-4-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1/t8-/m0/s1 C9H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16443 InChIKey GPOPHQSTNHUENT-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-16444 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-16444 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34+,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-16444 InChIKey XRBFWBMDMQIAQF-QWWKCOAGSA-H Marvin 26.1 7 2026-09-22 +CPD-16445 SMILE COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16445 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16445 InChIKey SRSPZLZVGPJHJH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16446 SMILE COc1cc2CC3[NH+](C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC C21H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16446 InChI InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3/p+1 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16446 InChIKey QEOWCPFWLCIQSL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16447 SMILE CCC(C)CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16447 InChI InChI=1S/C30H52N7O17P3S/c1-5-18(2)8-6-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t18?,19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16447 InChIKey ZFZDPPFWLRZAIM-NVQRUNIKSA-I Marvin 26.1 7 2026-09-22 +CPD-16448 SMILE O=C1ONC=C1 C3H3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16448 InChI InChI=1S/C3H3NO2/c5-3-1-2-4-6-3/h1-2,4H C3H3NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16448 InChIKey HZVPJXOQDCOJRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16449 SMILE [NH3+][C@@H](CN1OC(=O)C=C1)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16449 InChI InChI=1S/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16449 InChIKey BDHFFHBFJUZSBF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-16451 SMILE [O-]C(=O)CCN1OC(=O)C=C1 C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-16451 InChI InChI=1S/C6H7NO4/c8-5(9)1-3-7-4-2-6(10)11-7/h2,4H,1,3H2,(H,8,9)/p-1 C6H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-16451 InChIKey VMNRJSTVDJEIPJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16452 SMILE [NH3+][C@@H](CC1=CNOC1=O)C([O-])=O C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16452 InChI InChI=1S/C6H8N2O4/c7-4(5(9)10)1-3-2-8-12-6(3)11/h2,4,8H,1,7H2,(H,9,10)/t4-/m0/s1 C6H8N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16452 InChIKey LVNJBTYSYFSYFG-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-16454 SMILE [NH3+][C@@H](CCC([O-])=NC1(O)C=CC=CC1O)C([O-])=O C11H15N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16454 InChI InChI=1S/C11H16N2O5/c12-7(10(16)17)4-5-9(15)13-11(18)6-2-1-3-8(11)14/h1-3,6-8,14,18H,4-5,12H2,(H,13,15)(H,16,17)/p-1/t7-,8?,11?/m0/s1 C11H15N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16454 InChIKey AVPVIAPNMXZVAE-JYPKXMCJSA-M Marvin 26.1 7 2026-09-22 +CPD-16456 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2C[NH2+]C3=C(N12)C([O-])=NC(=[NH2+])N3 C15H17N10O2 1 Marvin 26.1 7 2026-09-22 +CPD-16456 InChI InChI=1S/C15H16N10O2/c1-4-7-5(2-18-10-8(20-7)12(26)23-14(16)21-10)6-3-19-11-9(25(4)6)13(27)24-15(17)22-11/h5-6H,2-3H2,1H3,(H3,16,18,21,23,26)(H4,17,19,22,24,27)/p+1 C15H17N10O2 1 Marvin 26.1 7 2026-09-22 +CPD-16456 InChIKey YQZKTYLJVUNTLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16457 SMILE CC1=C2N=C3C([O-])=NC(=[NH2+])NC3=NCC2C2CNc3nc(O)nc(O)c3N12 C15H15N9O3 0 Marvin 26.1 7 2026-09-22 +CPD-16457 InChI InChI=1S/C15H15N9O3/c1-4-7-5(2-17-10-8(19-7)12(25)22-14(16)20-10)6-3-18-11-9(24(4)6)13(26)23-15(27)21-11/h5-6H,2-3H2,1H3,(H3,16,17,20,22,25)(H3,18,21,23,26,27) C15H15N9O3 0 Marvin 26.1 7 2026-09-22 +CPD-16457 InChIKey TWJXLQJAXSHJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16458 SMILE Oc1nc([O-])c2[NH+]=C[CH-]Nc2n1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16458 InChI InChI=1S/C6H5N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H3,8,9,10,11,12)/q-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16458 InChIKey DRPYNPFSQHWJST-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16459 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +CPD-16459 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +CPD-16459 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16460 SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +CPD-16460 InChI InChI=1S/C24H42O21/c25-1-8-13(31)18(36)22(5-28,42-8)39-4-11-12(30)16(34)17(35)21(41-11)45-24(20(38)15(33)10(3-27)44-24)7-40-23(6-29)19(37)14(32)9(2-26)43-23/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +CPD-16460 InChIKey UXTMRPZZCGCJKS-DLQNOBSRSA-N Marvin 26.1 7 2026-09-22 +CPD-16461 SMILE CCC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H](C(C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@@H](N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)O)C(C)O C51H90N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-16461 InChI InChI=1S/C51H96N16O14/c1-8-27(4)11-9-10-12-38(71)58-31(13-19-52)46(76)66-40(29(6)69)50(80)63-34(16-22-55)43(73)61-36-18-24-57-49(79)39(28(5)68)65-47(77)35(17-23-56)60-42(72)33(15-21-54)62-51(81)41(30(7)70)67-48(78)37(25-26(2)3)64-44(74)32(14-20-53)59-45(36)75/h26-37,39-41,68-70H,8-25,52-56H2,1-7H3,(H,57,79)(H,58,71)(H,59,75)(H,60,72)(H,61,73)(H,62,81)(H,63,80)(H,64,74)(H,65,77)(H,66,76)(H,67,78)/p-6/t27?,28?,29?,30?,31-,32-,33-,34-,35-,36-,37+,39-,40-,41-/m0/s1 C51H90N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-16461 InChIKey XRBFWBMDMQIAQF-IRLGFUFXSA-H Marvin 26.1 7 2026-09-22 +CPD-16462 SMILE CC(C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-16462 InChI InChI=1S/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-16462 InChIKey SGPYLFWAQBAXCZ-RUDZPDEXSA-H Marvin 26.1 7 2026-09-22 +CPD-16463 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](CC(C)C)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C53H94N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-16463 InChI InChI=1S/C53H100N16O13/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77)/p-6/t30-,31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,42+,43+/m1/s1 C53H94N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-16463 InChIKey XDJYMJULXQKGMM-RVYUQJQSSA-H Marvin 26.1 7 2026-09-22 +CPD-16464 SMILE C[C@@H](CCC\C(C)=C1/CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C27H41O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16464 InChI InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,18,20-21,23-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/p-1/b22-17+/t18-,20-,21-,23-,24-,26-,27+/m0/s1 C27H41O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16464 InChIKey MFOHAUARPKDVAD-NENDXMECSA-M Marvin 26.1 7 2026-09-22 +CPD-16465 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16465 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7,23-25,27-32,36-38,42,53,56-57H,6,8-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,27+,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-16465 InChIKey DKELDRAQTZYGEK-IOUXELQFSA-I Marvin 26.1 7 2026-09-22 +CPD-16466 SMILE C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-16466 InChI InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-16466 InChIKey DNJVYWXIDISQRD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-22 +CPD-16467 SMILE [O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O C10H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-16467 InChI InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2 C10H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-16467 InChIKey HGVAHYJMDVROLE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16468 SMILE C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)[C@@](O)(CO)C3 C20H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-16468 InChI InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 C20H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-16468 InChIKey JEKMKNDURXDJAD-HWUKTEKMSA-N Marvin 26.1 7 2026-09-22 +CPD-16470 SMILE OC(CC([O-])=O)(CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +CPD-16470 InChI InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-5/t5-/m0/s1 C11H10NO10 -5 Marvin 26.1 7 2026-09-22 +CPD-16470 InChIKey GAQNUGISBQJMKO-YFKPBYRVSA-I Marvin 26.1 7 2026-09-22 +CPD-16471 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +CPD-16471 InChI InChI=1S/C16H23N3O11/c1-7(20)17-10(6-13(25)26)15(28)18-8(2-4-11(21)22)14(27)19-9(16(29)30)3-5-12(23)24/h8-10H,2-6H2,1H3,(H,17,20)(H,18,28)(H,19,27)(H,21,22)(H,23,24)(H,25,26)(H,29,30)/p-7/t8-,9-,10-/m0/s1 C16H16N3O11 -7 Marvin 26.1 7 2026-09-22 +CPD-16471 InChIKey XNHNFLZMOUNVIW-GUBZILKMSA-G Marvin 26.1 7 2026-09-22 +CPD-16472 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-16472 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-14(35)20(46-25-18(39)15(36)12(33)7(2-28)43-25)10(5-31)45-24(11)48-22-13(34)8(3-29)44-26(19(22)40)47-21-9(4-30)42-23(41)17(38)16(21)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13+,14-,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-16472 InChIKey IEQCXFNWPAHHQR-YKLSGRGUSA-M Marvin 26.1 7 2026-09-22 +CPD-16473 SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-16473 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23?,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-16473 InChIKey AXQLFFDZXPOFPO-FSGZUBPKSA-M Marvin 26.1 7 2026-09-22 +CPD-16475 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](CO)OC(O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-16475 InChI InChI=1S/C20H35NO15/c1-5-10(25)12(27)14(29)19(32-5)36-17-9(21-6(2)24)18(31)33-8(4-23)16(17)35-20-15(30)13(28)11(26)7(3-22)34-20/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16+,17+,18?,19-,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-16475 InChIKey HBBOZFUQJDYASD-QGTNPELVSA-M Marvin 26.1 7 2026-09-22 +CPD-16477 SMILE CP(=O)(OCCCCc1ccc2c3cccc4cccc(c5cccc1c25)c34)Oc1ccc(cc1)[N+]([O-])=O C31H26NO5P 0 Marvin 26.1 7 2026-09-22 +CPD-16477 InChI InChI=1S/C31H26NO5P/c1-38(35,37-24-17-15-23(16-18-24)32(33)34)36-20-3-2-7-21-14-19-29-27-12-5-9-22-8-4-11-26(30(22)27)28-13-6-10-25(21)31(28)29/h4-6,8-19H,2-3,7,20H2,1H3 C31H26NO5P 0 Marvin 26.1 7 2026-09-22 +CPD-16477 InChIKey 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CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +CPD-16487 SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +CPD-16488 SMILE Oc1cnc2C([O-])=NC(=[NH2+])Nc2n1 C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16488 InChI InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) C6H5N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16488 InChIKey GLKCOBIIZKYKFN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16491 SMILE CN(C=O)C1=C(N)NC(=[NH2+])N=C1[O-] C6H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16491 InChI InChI=1S/C6H9N5O2/c1-11(2-12)3-4(7)9-6(8)10-5(3)13/h2H,1H3,(H5,7,8,9,10,13) C6H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16491 InChIKey CGWDNAFNQOBSCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16492 SMILE CCCCCCCCCCC(C)(C)C([O-])=[NH+]c1c(OC)cc(OC)cc1OC C23H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16492 InChI InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25) C23H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16492 InChIKey WAFNZAURAWBNDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16493 SMILE CCCCCCCN(CCCCCSc1nc(c([nH]1)-c1ccccc1)-c1ccccc1)C([O-])=[NH+]c1ccc(F)cc1F C34H40F2N4OS 0 Marvin 26.1 7 2026-09-22 +CPD-16493 InChI InChI=1S/C34H40F2N4OS/c1-2-3-4-5-13-22-40(34(41)37-30-21-20-28(35)25-29(30)36)23-14-8-15-24-42-33-38-31(26-16-9-6-10-17-26)32(39-33)27-18-11-7-12-19-27/h6-7,9-12,16-21,25H,2-5,8,13-15,22-24H2,1H3,(H,37,41)(H,38,39) C34H40F2N4OS 0 Marvin 26.1 7 2026-09-22 +CPD-16493 InChIKey TVXOXGBTADZYCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16494 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O C36H60N3O26R 0 Marvin 26.1 7 2026-09-22 +CPD-16495 SMILE CN=C([O-])C([NH3+])CSC(C)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)SCC([NH3+])C([O-])=NC C42H52N8O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-16495 InChI InChI=1S/C42H54N8O6S2/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7/h13-16,23-24,27-28,47,49H,9-12,17-18,43-44H2,1-8H3,(H,45,55)(H,46,56)(H,51,52)(H,53,54)/p-2/b29-13-,30-14-,31-13-,32-15-,33-16-,34-16-,35-14-,36-15- C42H52N8O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-16495 InChIKey DAWSJUFONOYCDF-HXHTVGELSA-L Marvin 26.1 7 2026-09-22 +CPD-16497 SMILE CCCCCCCCCCCCCC(=O)CC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16497 InChI InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16497 InChIKey ASICPMTWQSESKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16499 SMILE O[Fe+3](O)(O)O[Fe+3]12O[Fe+3](O)(O1)O[Fe+3](O)(O)O[Fe+3]1(O)O[Fe+3](O[Fe+3](O)(O)O)(O1)O[Fe+3](O)(O)O2 H12Fe8O22 24 Marvin 26.1 7 2026-09-22 +CPD-16499 InChI InChI=1S/8Fe.12H2O.10O/h;;;;;;;;12*1H2;;;;;;;;;;/q2*+3;2*+4;2*+5;2*+6;;;;;;;;;;;;;;;;;;;;;;/p-12 H12Fe8O22 24 Marvin 26.1 7 2026-09-22 +CPD-16499 InChIKey UDXHCLCFZQQJJP-UHFFFAOYSA-B Marvin 26.1 7 2026-09-22 +CPD-165 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-22 +CPD-165 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-22 +CPD-165 InChIKey XUACNUJFOIKYPQ-BKQXGZDCSA-N Marvin 26.1 7 2026-09-22 +CPD-16500 SMILE O.O.[Fe+] H4FeO2 1 Marvin 26.1 7 2026-09-22 +CPD-16500 InChI InChI=1S/Fe.2H2O/h;2*1H2/q+1;; H4FeO2 1 Marvin 26.1 7 2026-09-22 +CPD-16500 InChIKey QMBVVIXNFWIPFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16501 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-16501 InChI InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/p-1/t3-,4-,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-16501 InChIKey QTQNAYQDKCBJTC-VRPWFDPXSA-M Marvin 26.1 7 2026-09-22 +CPD-16502 SMILE O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O C6H10O11PS -3 Marvin 26.1 7 2026-09-22 +CPD-16502 InChI InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/p-3/t3-,4-,5+,6?/m1/s1 C6H10O11PS -3 Marvin 26.1 7 2026-09-22 +CPD-16502 InChIKey IZVMCURFIBVEOJ-VRPWFDPXSA-K Marvin 26.1 7 2026-09-22 +CPD-16503 SMILE O[C@@H](CS([O-])(=O)=O)C=O 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InChI=1S/C20H32O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-17,21-22H,1,7-11H2,2-5H3/t14-,15+,16-,17-,19-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-16612 InChIKey HRWWBCRSPUEXDM-XTMWUNHTSA-N Marvin 26.1 7 2026-09-22 +CPD-16613 SMILE CC1(C)[C@H]2C[C@H](O)C3=C[C@@](C)(CC[C@H]3[C@]2(C)CCC1=O)C=C C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-16613 InChI InChI=1S/C20H30O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14-16,21H,1,7-11H2,2-5H3/t14-,15+,16-,19-,20+/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-16613 InChIKey PXSLLXAAZWPICX-YMBUTIGBSA-N Marvin 26.1 7 2026-09-22 +CPD-16614 SMILE C[C@]1(CC[C@@H]2C(=C1)C(=O)C[C@@H]1C(C)(C)C(=O)CC[C@@]21C)C=C C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-16614 InChI InChI=1S/C20H28O2/c1-6-19(4)9-7-14-13(12-19)15(21)11-16-18(2,3)17(22)8-10-20(14,16)5/h6,12,14,16H,1,7-11H2,2-5H3/t14-,16-,19-,20+/m1/s1 C20H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-16614 InChIKey IOCKHKBAJGJHFL-FCNFAXOHSA-N Marvin 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InChI=1S/C49H73NO16/c1-43(22-52)17-30-45(3,19-34(43)63-40(60)24-10-8-9-11-25(24)50-7)31(55)18-48(6)47(5)15-12-28-44(2,29(47)16-33-49(30,48)66-33)14-13-32(46(28,4)23-53)64-42-39(35(56)26(54)21-61-42)65-41-38(59)37(58)36(57)27(20-51)62-41/h8-11,22,26-39,41-42,50-51,53-59H,12-21,23H2,1-7H3/t26-,27+,28+,29+,30+,31-,32-,33+,34-,35-,36+,37-,38+,39+,41-,42-,43-,44-,45-,46-,47+,48-,49+/m0/s1 C49H73NO16 0 Marvin 26.1 7 2026-09-22 +CPD-16626 InChIKey SRFOOYAHGIGROO-QHUCUAONSA-N Marvin 26.1 7 2026-09-22 +CPD-16627 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3[C@@H](O)C[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-16627 InChI InChI=1S/C20H32O/c1-6-19(4)11-8-15-14(13-19)16(21)12-17-18(2,3)9-7-10-20(15,17)5/h6,13,15-17,21H,1,7-12H2,2-5H3/t15-,16+,17-,19-,20+/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-16627 InChIKey BNRZBCUNLMPNJG-DSJDWBEOSA-N Marvin 26.1 7 2026-09-22 +CPD-16628 SMILE CC(CO)CCCC(C)CCCC(C)CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-16628 InChI InChI=1S/C31H46O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,17-19,22-23,25,32H,8-16,20-21H2,1-5H3/b24-19+ C31H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-16628 InChIKey RYJLHGDNDDQPAO-LYBHJNIJSA-N Marvin 26.1 7 2026-09-22 +CPD-16630 SMILE [NH3+][C@H](CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16630 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16630 InChIKey JYPHNHPXFNEZBR-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD-16631 SMILE [NH3+]C(CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16631 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13) C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16631 InChIKey JYPHNHPXFNEZBR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16632 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CN1c2cc(O)cc(O)c2Nc2c(O)cccc2C1=O C28H34N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16632 InChI InChI=1S/C28H34N2O4/c1-18(2)8-5-9-19(3)10-6-11-20(4)14-15-30-23-16-21(31)17-25(33)27(23)29-26-22(28(30)34)12-7-13-24(26)32/h7-8,10,12-14,16-17,29,31-33H,5-6,9,11,15H2,1-4H3/b19-10+,20-14+ C28H34N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16632 InChIKey SALVHVNECODMJP-GNUCVDFRSA-N Marvin 26.1 7 2026-09-22 +CPD-16633 SMILE Oc1cc(O)c2Nc3c(O)cccc3C([O-])=[NH+]c2c1 C13H10N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16633 InChI InChI=1S/C13H10N2O4/c16-6-4-8-12(10(18)5-6)15-11-7(13(19)14-8)2-1-3-9(11)17/h1-5,15-18H,(H,14,19) C13H10N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-16633 InChIKey HABWFCGGHALUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16634 SMILE [O-]C1=[NH+]c2ccccc2Nc2ccccc12 C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-16634 InChI InChI=1S/C13H10N2O/c16-13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15-13/h1-8,14H,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-16634 InChIKey KVVFXAAMMFTLGN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16635 SMILE Oc1ccc2c(O)cccc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-16635 InChI InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-16635 InChIKey FZZQNEVOYIYFPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16636 SMILE Oc1ccc2ccc(O)cc2c1 C10H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-16636 InChI InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H C10H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-16636 InChIKey DFQICHCWIIJABH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16637 SMILE CO[C@H]1[C@H](C)O[C@@H](Oc2cc3cc4C(=O)[C@@]5(O)[C@H](O)C(OC)=CC(=O)[C@@]5(OC)C(=O)c4c(O)c3c(C)c2C(=O)OC)[C@H](OC)[C@@H]1OC C32H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-16637 InChI InChI=1S/C32H36O15/c1-12-19-14(10-16(20(12)29(38)44-7)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30)9-15-21(22(19)34)28(37)32(45-8)18(33)11-17(40-3)27(36)31(32,39)26(15)35/h9-11,13,23-25,27,30,34,36,39H,1-8H3/t13-,23-,24+,25+,27+,30-,31+,32+/m0/s1 C32H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-16637 InChIKey OYEXGNNKRQPUBW-FJYHMNRNSA-N Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD-16639 InChIKey NIRLIWMQNRJEDG-RARRKIFNSA-N Marvin 26.1 7 2026-09-22 +CPD-16640 SMILE CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1Oc1cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c(C)c1C(=O)OC C29H30O15 0 Marvin 26.1 7 2026-09-22 +CPD-16640 InChI InChI=1S/C29H30O15/c1-9-16-11(7-13(17(9)26(37)42-5)44-27-22(41-4)21(33)19(31)10(2)43-27)6-12-18(20(16)32)25(36)28(38)15(30)8-14(40-3)24(35)29(28,39)23(12)34/h6-8,10,19,21-22,24,27,31-33,35,38-39H,1-5H3/t10-,19-,21+,22+,24+,27-,28+,29+/m0/s1 C29H30O15 0 Marvin 26.1 7 2026-09-22 +CPD-16640 InChIKey HDQAHAYFRSTUFM-LMEYJBJCSA-N Marvin 26.1 7 2026-09-22 +CPD-16641 SMILE COC(=O)c1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C28H28O15 0 Marvin 26.1 7 2026-09-22 +CPD-16641 InChI InChI=1S/C28H28O15/c1-8-15-10(6-12(16(8)25(37)41-4)43-26-21(33)20(32)18(30)9(2)42-26)5-11-17(19(15)31)24(36)27(38)14(29)7-13(40-3)23(35)28(27,39)22(11)34/h5-7,9,18,20-21,23,26,30-33,35,38-39H,1-4H3/t9-,18-,20+,21+,23+,26-,27+,28+/m0/s1 C28H28O15 0 Marvin 26.1 7 2026-09-22 +CPD-16641 InChIKey QIJXKOOPLDVFLW-DWENXZEQSA-N Marvin 26.1 7 2026-09-22 +CPD-16642 SMILE COC(=O)c1c(O)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C C22H18O11 0 Marvin 26.1 7 2026-09-22 +CPD-16642 InChI InChI=1S/C22H18O11/c1-7-13-8(5-10(23)14(7)20(29)33-3)4-9-15(16(13)25)19(28)21(30)12(24)6-11(32-2)18(27)22(21,31)17(9)26/h4-6,18,23,25,27,30-31H,1-3H3/t18-,21-,22-/m1/s1 C22H18O11 0 Marvin 26.1 7 2026-09-22 +CPD-16642 InChIKey DFURSAVCHZIKSU-STZQEDGTSA-N Marvin 26.1 7 2026-09-22 +CPD-16643 SMILE COC(=O)c1c(O)cc2cc3C(=O)c4cc(OC)cc(O)c4C(=O)c3c(O)c2c1C C22H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-16643 InChI InChI=1S/C22H16O8/c1-8-15-9(5-13(23)16(8)22(28)30-3)4-11-18(20(15)26)21(27)17-12(19(11)25)6-10(29-2)7-14(17)24/h4-7,23-24,26H,1-3H3 C22H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-16643 InChIKey IPQJRJBZGLDTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16644 SMILE COc1cc(O)c2C(=O)c3c(O)c4c(C)c(C([O-])=O)c(O)cc4cc3C(=O)c2c1 C21H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-16644 InChI InChI=1S/C21H14O8/c1-7-14-8(4-12(22)15(7)21(27)28)3-10-17(19(14)25)20(26)16-11(18(10)24)5-9(29-2)6-13(16)23/h3-6,22-23,25H,1-2H3,(H,27,28)/p-1 C21H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-16644 InChIKey NSKLWYCTXNPUBB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16647 SMILE CC(=O)CC(=O)c1c(CC(=O)CC(=O)CC([O-])=O)cc2cc(O)cc(O)c2c1O C20H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-16647 InChI InChI=1S/C20H18O9/c1-9(21)2-15(25)18-10(4-12(22)6-14(24)8-17(27)28)3-11-5-13(23)7-16(26)19(11)20(18)29/h3,5,7,23,26,29H,2,4,6,8H2,1H3,(H,27,28)/p-1 C20H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-16647 InChIKey KQWNMCHCVXVLRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16649 SMILE CC(C)=CCc1cccc2Nc3cccc(C([O-])=O)c3Nc12 C18H17N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16649 InChI InChI=1S/C18H18N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9,19-20H,10H2,1-2H3,(H,21,22)/p-1 C18H17N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16649 InChIKey FDBMKUZJJZNEBJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16650 SMILE CC(C)=CCc1cccc2nc3cccc(C([O-])=O)c3nc12 C18H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16650 InChI InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)20-17-13(18(21)22)6-4-8-15(17)19-14/h3-9H,10H2,1-2H3,(H,21,22)/p-1 C18H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16650 InChIKey WLQXISHGKXGNFV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16651 SMILE CN1C2=CC(=O)C=C(CC=C(C)C)C2=Nc2c1cccc2C([O-])=O C19H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16651 InChI InChI=1S/C19H18N2O3/c1-11(2)7-8-12-9-13(22)10-16-17(12)20-18-14(19(23)24)5-4-6-15(18)21(16)3/h4-7,9-10H,8H2,1-3H3,(H,23,24)/p-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)/p-1/t14-,15-/m0/s1 C17H21N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16654 InChIKey KRLKPTMEUFJHKD-GJZGRUSLSA-M Marvin 26.1 7 2026-09-22 +CPD-16655 SMILE C[C@H]1O[C@]2(C[C@H]3N4C(=O)[C@@]5(CO)SS[C@]4(C[C@@]3(O)[C@@H]2OC(C)=O)C(=O)N5C)C(=O)C1(C)C C20H26N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-16655 InChI InChI=1S/C20H26N2O8S2/c1-9-16(3,4)12(25)18(30-9)6-11-17(28,13(18)29-10(2)24)7-19-14(26)21(5)20(8-23,32-31-19)15(27)22(11)19/h9,11,13,23,28H,6-8H2,1-5H3/t9-,11-,13+,17+,18-,19-,20-/m1/s1 C20H26N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-16655 InChIKey KTAIGLOGMSQPCG-OQIMMBKLSA-N Marvin 26.1 7 2026-09-22 +CPD-16656 SMILE CC(C)=CCCC(C)(C=C)C1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16656 InChI InChI=1S/C20H22O5/c1-5-20(4,8-6-7-11(2)3)16-18(24)15-13(17(23)19(16)25)9-12(21)10-14(15)22/h5,7,9-10,21-22,25H,1,6,8H2,2-4H3/p-1 C20H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16656 InChIKey YLXGIQYXMIHMOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16657 SMILE CC(C)=CCC\C(C)=C\CC1=C([O-])C(=O)c2cc(O)cc(O)c2C1=O C20H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16657 InChI InChI=1S/C20H22O5/c1-11(2)5-4-6-12(3)7-8-14-18(23)17-15(20(25)19(14)24)9-13(21)10-16(17)22/h5,7,9-10,21-22,24H,4,6,8H2,1-3H3/p-1/b12-7+ C20H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16657 InChIKey FWXGFZYOLNDRLJ-KPKJPENVSA-M Marvin 26.1 7 2026-09-22 +CPD-16658 SMILE COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O C12H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-16658 InChI InChI=1S/C12H10O5/c1-5-10(15)9-7(11(16)12(5)17-2)3-6(13)4-8(9)14/h3-4,13-14H,1-2H3 C12H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-16658 InChIKey MMVQTVRCJUHCSV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16659 SMILE COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C C22H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-16659 InChI 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26.1 7 2026-09-22 +CPD-16748 InChI InChI=1S/C28H32O13/c1-34-14-5-4-11(6-15(14)35-2)18-12-7-16-25(39-10-38-16)26(36-3)20(12)24(13-9-37-27(33)19(13)18)41-28-23(32)22(31)21(30)17(8-29)40-28/h4-7,13,17-19,21-24,28-32H,8-10H2,1-3H3/t13?,17-,18-,19?,21-,22+,23-,24+,28+/m1/s1 C28H32O13 0 Marvin 26.1 7 2026-09-22 +CPD-16748 InChIKey HRDFMECHEGTUKJ-IPAHHHFASA-N Marvin 26.1 7 2026-09-22 +CPD-16749 SMILE COc1ccc(cc1OC)[C@H]1C2C(COC2=O)[C@@H](O)c2c(OC)c3OCOc3cc12 C22H22O8 0 Marvin 26.1 7 2026-09-22 +CPD-16749 InChI InChI=1S/C22H22O8/c1-25-13-5-4-10(6-14(13)26-2)16-11-7-15-20(30-9-29-15)21(27-3)18(11)19(23)12-8-28-22(24)17(12)16/h4-7,12,16-17,19,23H,8-9H2,1-3H3/t12?,16-,17?,19-/m1/s1 C22H22O8 0 Marvin 26.1 7 2026-09-22 +CPD-16749 InChIKey OUBXNLHKULQZHY-XDNBZFNLSA-N Marvin 26.1 7 2026-09-22 +CPD-16751 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]34C)C2=C[C@@H]1O C27H35NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16751 InChI 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InChI InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16?,21?,23-,24?,26-,27-,28-,29?,31?,32+/m1/s1 C32H32O13S 0 Marvin 26.1 7 2026-09-22 +CPD-16755 InChIKey NRUKOCRGYNPUPR-OMLXZSNTSA-N Marvin 26.1 7 2026-09-22 +CPD-16758 SMILE [O-]C(=O)[C@@H](CO[*])O[*] C3H3O4R2 -1 Marvin 26.1 7 2026-09-22 +CPD-16759 SMILE CNOC C2H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16759 InChI InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3 C2H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-16759 InChIKey KRKPYFLIYNGWTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16760 SMILE CON(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-16760 InChI InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-16760 InChIKey XKJMBINCVNINCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16761 SMILE 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InChI=1S/C15H10O7/c16-7-2-1-6(3-8(7)17)12-5-10(19)13-9(18)4-11(20)14(21)15(13)22-12/h1-5,16-18,20-21H/p-1 C15H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16763 InChIKey ASOIXDIITRKTOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16764 SMILE COc1c(O)cc(O)c2C(=O)C([O-])=C(Oc12)c1ccc(O)cc1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16764 InChI InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3/p-1 C16H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16764 InChIKey AZFYHRHUTXBGJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16765 SMILE COc1cc2OC(=CC(=O)c2c([O-])c1OC)c1ccc(O)cc1 C17H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-16765 InChI InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3/p-1 C17H13O6 -1 Marvin 26.1 7 2026-09-22 +CPD-16765 InChIKey ZIIAJIWLQUVGHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16766 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-16766 InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13+,15+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-16766 InChIKey KTEXNACQROZXEV-ZRPLFPEYSA-N Marvin 26.1 7 2026-09-22 +CPD-16767 SMILE C\C1=C\C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-16767 InChI InChI=1S/C15H20O4/c1-8-4-6-10-9(2)14(17)18-12(10)13-15(3,19-13)11(16)7-5-8/h5,10-13,16H,2,4,6-7H2,1,3H3/b8-5-/t10-,11-,12-,13+,15+/m0/s1 C15H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-16767 InChIKey BBXAUSVGMAQCDJ-ZYRNSQCUSA-N Marvin 26.1 7 2026-09-22 +CPD-16768 SMILE C[C@H]1OC(O)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16768 InChI InChI=1S/C6H13NO4/c1-2-4(8)3(7)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3+,4-,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16768 InChIKey OINCELAOJGBMQV-YIDFTEPTSA-O Marvin 26.1 7 2026-09-22 +CPD-16769 SMILE CC(=O)c1ccc(N)cc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-16769 InChI InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3 C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-16769 InChIKey GPRYKVSEZCQIHD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16770 SMILE CC(=C)C1C[C@@H](CC[C@@]1(C)C=C)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16770 InChI InChI=1S/C15H22O2/c1-6-15(5)8-7-12(11(4)14(16)17)9-13(15)10(2)3/h6,12-13H,1-2,4,7-9H2,3,5H3,(H,16,17)/p-1/t12-,13?,15-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16770 InChIKey VQBGYOCLKVDPDS-ILWWEHDPSA-M Marvin 26.1 7 2026-09-22 +CPD-16771 SMILE C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-16771 InChI InChI=1S/C15H20O3/c1-9-4-6-12-11(3)15(17)18-14(12)8-10(2)13(16)7-5-9/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14+/m0/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-16771 InChIKey XQVSREKNQZKAKU-RZPRNJIHSA-N Marvin 26.1 7 2026-09-22 +CPD-16772 SMILE C\C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H]2CC1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-22 +CPD-16772 InChI InChI=1S/C25H37N3O9S/c1-13-4-3-9-25(2)21(37-25)20-14(6-5-13)15(24(35)36-20)11-38-12-17(22(32)27-10-19(30)31)28-18(29)8-7-16(26)23(33)34/h4,14-17,20-21H,3,5-12,26H2,1-2H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34)/p-3/b13-4-/t14-,15?,16-,17-,20-,21+,25+/m0/s1 C25H34N3O9S -3 Marvin 26.1 7 2026-09-22 +CPD-16772 InChIKey YKYHEDUXLYUAPM-IIUXFXDLSA-K Marvin 26.1 7 2026-09-22 +CPD-16773 SMILE C\C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(CSC[C@H]([NH3+])C([O-])=O)[C@@H]2CC1 C18H27NO5S 0 Marvin 26.1 7 2026-09-22 +CPD-16773 InChI InChI=1S/C18H27NO5S/c1-10-4-3-7-18(2)15(24-18)14-11(6-5-10)12(17(22)23-14)8-25-9-13(19)16(20)21/h4,11-15H,3,5-9,19H2,1-2H3,(H,20,21)/b10-4+/t11-,12?,13-,14-,15+,18+/m0/s1 C18H27NO5S 0 Marvin 26.1 7 2026-09-22 +CPD-16773 InChIKey RHQCLRDGUKOCCB-ZVGGQZNJSA-N Marvin 26.1 7 2026-09-22 +CPD-16774 SMILE CC(=C)[C@@H]1CCC[C@@](C)(C=C)C(C1)C(C)=C C16H26 0 Marvin 26.1 7 2026-09-22 +CPD-16774 InChI InChI=1S/C16H26/c1-7-16(6)10-8-9-14(12(2)3)11-15(16)13(4)5/h7,14-15H,1-2,4,8-11H2,3,5-6H3/t14-,15?,16-/m1/s1 C16H26 0 Marvin 26.1 7 2026-09-22 +CPD-16774 InChIKey RCEIWFFWCBNVIO-YTPLPTRZSA-N Marvin 26.1 7 2026-09-22 +CPD-16775 SMILE CN(C)C([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-22 +CPD-16775 InChI InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10Cl2N2O 0 Marvin 26.1 7 2026-09-22 +CPD-16775 InChIKey XMTQQYYKAHVGBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16776 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)c(OC)c([O-])cc2O1 C17H12O8 -2 Marvin 26.1 7 2026-09-22 +CPD-16776 InChI InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3/p-2 C17H12O8 -2 Marvin 26.1 7 2026-09-22 +CPD-16776 InChIKey XWIDINOKCRFVHQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16777 SMILE COc1cc(ccc1O)C1=C([O-])C(=O)c2c(O)cc(O)c(OC)c2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-16777 InChI InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-16777 InChIKey IBXCKSUZOFKGSB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16781 SMILE COc1ccc-2c(CN(C)c3c-2ccc2cc4OCOc4cc32)c1OC C21H19NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16781 InChI InChI=1S/C21H19NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-9H,10-11H2,1-3H3 C21H19NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16781 InChIKey ALZAZMCIBRHMFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16782 SMILE COc1ccc2c(c[n+](C)c3c4cc5OCOc5cc4ccc23)c1OC C21H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16782 InChI InChI=1S/C21H18NO4/c1-22-10-16-13(6-7-17(23-2)21(16)24-3)14-5-4-12-8-18-19(26-11-25-18)9-15(12)20(14)22/h4-10H,11H2,1-3H3/q+1 C21H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16782 InChIKey LLEJIEBFSOEYIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16783 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc5OCOc5cc34)Cc2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16783 InChI InChI=1S/C19H19NO4/c1-22-16-3-2-11-6-15-13-8-18-17(23-10-24-18)7-12(13)4-5-20(15)9-14(11)19(16)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/p+1/t15-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16783 InChIKey PQECCKIOFCWGRJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +CPD-16785 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H]1O C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-22 +CPD-16785 InChI InChI=1S/C20H27N10O20P4/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)10(31)6(46-18)1-44-52(38,39)48-13-7(2-45-53(40,41)50-54(42,43)49-51(35,36)37)47-19(12(13)33)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H9-,21,22,23,24,27,28,34,35,36,37,38,39,40,41,42,43)/q-1/p-4/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O20P4 -5 Marvin 26.1 7 2026-09-22 +CPD-16785 InChIKey WPJZFTJKJVJXQK-INFSMZHSSA-J Marvin 26.1 7 2026-09-22 +CPD-16787 SMILE CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cccn1 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-16787 InChI InChI=1S/C15H16Cl3N3O2/c1-2-5-20(15(22)21-6-3-4-19-21)7-8-23-14-12(17)9-11(16)10-13(14)18/h3-4,6,9-10H,2,5,7-8H2,1H3 C15H16Cl3N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-16787 InChIKey IVCITWHJIOQNBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16788 SMILE OC(CC(=O)C([O-])=O)CP(O)([O-])=O C5H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16788 InChI InChI=1S/C5H9O7P/c6-3(2-13(10,11)12)1-4(7)5(8)9/h3,6H,1-2H2,(H,8,9)(H2,10,11,12)/p-2 C5H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16788 InChIKey FHTJZANAUHFQCD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16790 SMILE [NH3+][C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C5H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-16790 InChI InChI=1S/C5H10NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2,4H,3,6H2,(H,7,8)(H2,9,10,11)/p-1/b2-1-/t4-/m0/s1 C5H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-16790 InChIKey TUMOUMLCWZEIRK-XDSMRRFISA-M Marvin 26.1 7 2026-09-22 +CPD-16791 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C11H21N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-16791 InChI InChI=1S/C11H22N5O6P/c12-7(3-1-5-15-11(13)14)9(17)16-8(10(18)19)4-2-6-23(20,21)22/h2,4,7-8H,1,3,5-6,12H2,(H,16,17)(H,18,19)(H4,13,14,15)(H2,20,21,22)/p-1/b4-2-/t7-,8-/m0/s1 C11H21N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-16791 InChIKey BLNRPHBKOMCMBX-ABXVWLFBSA-M Marvin 26.1 7 2026-09-22 +CPD-16792 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C16H29N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16792 InChI InChI=1S/C16H31N6O7P/c1-9(2)12(17)14(24)21-10(5-3-7-20-16(18)19)13(23)22-11(15(25)26)6-4-8-30(27,28)29/h4,6,9-12H,3,5,7-8,17H2,1-2H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)(H2,27,28,29)/p-2/b6-4-/t10-,11-,12-/m0/s1 C16H29N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16792 InChIKey NPKRTHUUAUNSDZ-JKRRRGHXSA-L Marvin 26.1 7 2026-09-22 +CPD-16793 SMILE OP([O-])(=O)C\C=C/C(=O)C([O-])=O C5H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD-16793 InChI InChI=1S/C5H7O6P/c6-4(5(7)8)2-1-3-12(9,10)11/h1-2H,3H2,(H,7,8)(H2,9,10,11)/p-2/b2-1- C5H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD-16793 InChIKey VWRVDHFDQXZMSP-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +CPD-16794 SMILE [NH3+]C(CC(O)CP(O)([O-])=O)C([O-])=O C5H11NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-16794 InChI InChI=1S/C5H12NO6P/c6-4(5(8)9)1-3(7)2-13(10,11)12/h3-4,7H,1-2,6H2,(H,8,9)(H2,10,11,12)/p-1 C5H11NO6P -1 Marvin 26.1 7 2026-09-22 +CPD-16794 InChIKey LNSLSAKROUFKEI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16795 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C11H23N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-16795 InChI InChI=1S/C11H24N5O7P/c12-7(2-1-3-15-11(13)14)9(18)16-8(10(19)20)4-6(17)5-24(21,22)23/h6-8,17H,1-5,12H2,(H,16,18)(H,19,20)(H4,13,14,15)(H2,21,22,23)/p-1/t6?,7-,8?/m0/s1 C11H23N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-16795 InChIKey DHTSVOVYDYLGHK-WTIBDHCWSA-M Marvin 26.1 7 2026-09-22 +CPD-16796 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=NC(CC(O)CP(O)([O-])=O)C([O-])=O C16H31N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16796 InChI InChI=1S/C16H33N6O8P/c1-8(2)12(17)14(25)21-10(4-3-5-20-16(18)19)13(24)22-11(15(26)27)6-9(23)7-31(28,29)30/h8-12,23H,3-7,17H2,1-2H3,(H,21,25)(H,22,24)(H,26,27)(H4,18,19,20)(H2,28,29,30)/p-2/t9?,10-,11?,12-/m0/s1 C16H31N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16796 InChIKey NSKXPORKZHLCAF-ADPBJBESSA-L Marvin 26.1 7 2026-09-22 +CPD-16797 SMILE [NH3+]C(CCCP(O)([O-])=O)C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-16797 InChI InChI=1S/C5H12NO5P/c6-4(5(7)8)2-1-3-12(9,10)11/h4H,1-3,6H2,(H,7,8)(H2,9,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-16797 InChIKey VOROEQBFPPIACJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16799 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C(N[C@H]1C)[N-]C(=[NH2+])N=C2O C25H38N6O9 0 Marvin 26.1 7 2026-09-22 +CPD-16799 InChI InChI=1S/C25H37N6O9/c1-10(17-11(2)28-22-18(29-17)23(38)31-25(26)30-22)27-13-5-3-12(4-6-13)7-14(33)19(35)15(34)9-39-24-21(37)20(36)16(8-32)40-24/h3-6,10-11,14-17,19-21,24,27,29,32-37H,7-9H2,1-2H3,(H3-,26,28,30,31,38)/q-1/p+1/t10-,11+,14+,15-,16-,17+,19+,20-,21-,24+/m1/s1 C25H39N6O9 1 Marvin 26.1 7 2026-09-22 +CPD-16799 InChIKey FELOVYNDQQUQAD-LHISNHSLSA-O Marvin 26.1 7 2026-09-22 +CPD-168 SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10R2 0 Marvin 26.1 7 2026-09-22 +CPD-16801 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +CPD-16801 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +CPD-16801 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16802 SMILE Oc1nc(Cl)c(Cl)cc1Cl C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +CPD-16802 InChI InChI=1S/C5H2Cl3NO/c6-2-1-3(7)5(10)9-4(2)8/h1H,(H,9,10) C5H2Cl3NO 0 Marvin 26.1 7 2026-09-22 +CPD-16802 InChIKey WCYYAQFQZQEUEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16803 SMILE [O-]C1=CC(=O)C(=O)N=C1[O-] C5HNO4 -2 Marvin 26.1 7 2026-09-22 +CPD-16803 InChI InChI=1S/C5H3NO4/c7-2-1-3(8)5(10)6-4(2)9/h1,7H,(H,6,9,10)/p-2 C5HNO4 -2 Marvin 26.1 7 2026-09-22 +CPD-16803 InChIKey PMCYMVXRSAUBSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16804 SMILE NC(=O)C(=O)CC(=O)C([O-])=O C5H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-16804 InChI InChI=1S/C5H5NO5/c6-4(9)2(7)1-3(8)5(10)11/h1H2,(H2,6,9)(H,10,11)/p-1 C5H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-16804 InChIKey AMHVRWYZYIMUFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16805 SMILE C[C@H](CCCC(CO)CO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H48O5 0 Marvin 26.1 7 2026-09-22 +CPD-16805 InChI InChI=1S/C27H48O5/c1-16(5-4-6-17(14-28)15-29)20-7-8-21-25-22(13-24(32)27(20,21)3)26(2)10-9-19(30)11-18(26)12-23(25)31/h16-25,28-32H,4-15H2,1-3H3/t16-,18-,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O5 0 Marvin 26.1 7 2026-09-22 +CPD-16805 InChIKey JNMALBXXJSWZQY-BBBUMGABSA-N Marvin 26.1 7 2026-09-22 +CPD-16806 SMILE C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-16806 InChI InChI=1S/C10H12N4O4/c1-4-6(15)7(16)10(18-4)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H3,(H,11,12,17)/t4-,6-,7-,10-/m1/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-16806 InChIKey IPJDTNIZLKTLEU-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CPD-16807 SMILE [O-]C1=CC(=O)C(Cl)=NC1=O C5HClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16807 InChI InChI=1S/C5H2ClNO3/c6-4-2(8)1-3(9)5(10)7-4/h1,9H/p-1 C5HClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16807 InChIKey UHSNLTHAMWTIQQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16808 SMILE [NH3+]\C(=C/[C@H](O)[C@H](O)CO)C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16808 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h1,4-5,8-10H,2,7H2,(H,11,12)/b3-1-/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16808 InChIKey BWCRWWBHRAOURT-VYOXQMNSSA-N Marvin 26.1 7 2026-09-22 +CPD-16809 SMILE ClC1=CC(=O)C(Cl)=NC1=O C5HCl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16809 InChI InChI=1S/C5HCl2NO2/c6-2-1-3(9)4(7)8-5(2)10/h1H C5HCl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD-16809 InChIKey NJDNYRDNVPDTJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16810 SMILE OC[C@@H](O)[C@@H](O)CC(=[NH2+])C([O-])=O C6H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16810 InChI InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1 C6H11NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16810 InChIKey LHJBIZHHMPOXFL-CRCLSJGQSA-N Marvin 26.1 7 2026-09-22 +CPD-16811 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=NO C6H16N5O2 1 Marvin 26.1 7 2026-09-22 +CPD-16811 InChI InChI=1S/C6H15N5O2/c7-4(5(12)11-13)2-1-3-10-6(8)9/h4,13H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H16N5O2 1 Marvin 26.1 7 2026-09-22 +CPD-16811 InChIKey IXHTVNGQTIZAFS-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +CPD-16812 SMILE CCC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16812 InChI InChI=1S/C17H33N6O7P/c1-3-10(2)13(18)15(25)22-11(6-4-8-21-17(19)20)14(24)23-12(16(26)27)7-5-9-31(28,29)30/h5,7,10-13H,3-4,6,8-9,18H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b7-5-/t10?,11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16812 InChIKey XXASIZMFBGMRJL-VVBQBQNHSA-L Marvin 26.1 7 2026-09-22 +CPD-16813 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](\C=C/CP(O)([O-])=O)C([O-])=O C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16813 InChI InChI=1S/C17H33N6O7P/c1-10(2)9-11(18)14(24)22-12(5-3-7-21-17(19)20)15(25)23-13(16(26)27)6-4-8-31(28,29)30/h4,6,10-13H,3,5,7-9,18H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)(H2,28,29,30)/p-2/b6-4-/t11-,12-,13-/m0/s1 C17H31N6O7P -2 Marvin 26.1 7 2026-09-22 +CPD-16813 InChIKey CJJARRUKCLRYDP-DCRFLDTMSA-L Marvin 26.1 7 2026-09-22 +CPD-16814 SMILE CC=[NH2+] C2H6N 1 Marvin 26.1 7 2026-09-22 +CPD-16814 InChI InChI=1S/C2H5N/c1-2-3/h2-3H,1H3/p+1 C2H6N 1 Marvin 26.1 7 2026-09-22 +CPD-16814 InChIKey MPAYEWNVIPXRDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16815 SMILE [NH3+]C=C C2H6N 1 Marvin 26.1 7 2026-09-22 +CPD-16815 InChI InChI=1S/C2H5N/c1-2-3/h2H,1,3H2/p+1 C2H6N 1 Marvin 26.1 7 2026-09-22 +CPD-16815 InChIKey UYMKPFRHYYNDTL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-16816 SMILE Oc1cc(O)c2C(=O)C=C([O-])C(=O)c2c1O C10H5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-16816 InChI InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,11,13-15H/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-16816 InChIKey DBSNTEVHAJLWOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16817 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccccc12 C8H6NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-16817 InChI InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12)/p-1 C8H6NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-16817 InChIKey BXFFHSIDQOFMLE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16818 SMILE CCCc1oc(CCC([O-])=O)c(C([O-])=O)c1C C12H14O5 -2 Marvin 26.1 7 2026-09-22 +CPD-16818 InChI InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)/p-2 C12H14O5 -2 Marvin 26.1 7 2026-09-22 +CPD-16818 InChIKey WMCQWXZMVIETAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16819 SMILE Cc1ccc(OS([O-])(=O)=O)cc1 C7H7O4S -1 Marvin 26.1 7 2026-09-22 +CPD-16819 InChI InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1 C7H7O4S -1 Marvin 26.1 7 2026-09-22 +CPD-16819 InChIKey WGNAKZGUSRVWRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16821 SMILE [O-]S(=O)(=O)Oc1ccccc1 C6H5O4S -1 Marvin 26.1 7 2026-09-22 +CPD-16821 InChI InChI=1S/C6H6O4S/c7-11(8,9)10-6-4-2-1-3-5-6/h1-5H,(H,7,8,9)/p-1 C6H5O4S -1 Marvin 26.1 7 2026-09-22 +CPD-16821 InChIKey CTYRPMDGLDAWRQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16822 SMILE [O-]C(=O)CN=C([O-])CCc1ccccc1 C11H11NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-16822 InChI InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)/p-2 C11H11NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-16822 InChIKey YEIQSAXUPKPPBN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-16823 SMILE [O-]C(=O)C[NH2+]CCC(=O)c1ccccc1 C11H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16823 InChI InChI=1S/C11H13NO3/c13-10(6-7-12-8-11(14)15)9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H,14,15) C11H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16823 InChIKey XHSURMJJKAFELI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16824 SMILE O\C(\C=C\c1ccccc1)=N/CC([O-])=O C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16824 InChI InChI=1S/C11H11NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/p-1/b7-6+ C11H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-16824 InChIKey YAADMLWHGMUGQL-VOTSOKGWSA-M Marvin 26.1 7 2026-09-22 +CPD-16825 SMILE Oc1ccc2C[C@H](COc2c1)c1ccc(OS([O-])(=O)=O)cc1 C15H13O6S -1 Marvin 26.1 7 2026-09-22 +CPD-16825 InChI InChI=1S/C15H14O6S/c16-13-4-1-11-7-12(9-20-15(11)8-13)10-2-5-14(6-3-10)21-22(17,18)19/h1-6,8,12,16H,7,9H2,(H,17,18,19)/p-1/t12-/m1/s1 C15H13O6S -1 Marvin 26.1 7 2026-09-22 +CPD-16825 InChIKey UXOJWGSGKUYMIA-GFCCVEGCSA-M Marvin 26.1 7 2026-09-22 +CPD-16826 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(C)=C3C[C@@]2(C)CC1 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-16826 InChI InChI=1S/C20H32O/c1-12(2)15-8-9-20(5)11-17-13(3)6-7-16(17)14(4)19(21)10-18(15)20/h12,14,16,19,21H,6-11H2,1-5H3/t14-,16+,19?,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-16826 InChIKey GEUWYELEGQKMOE-GQIMNJFNSA-N Marvin 26.1 7 2026-09-22 +CPD-16827 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(CO)=C3C[C@@]2(C)CC1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-16827 InChI InChI=1S/C20H32O2/c1-12(2)15-7-8-20(4)10-17-14(11-21)5-6-16(17)13(3)19(22)9-18(15)20/h12-13,16,19,21-22H,5-11H2,1-4H3/t13-,16+,19?,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-16827 InChIKey UREKQFMFIHKFME-HFEWRTIOSA-N Marvin 26.1 7 2026-09-22 +CPD-16828 SMILE CC(C)C1=C2CC(O)[C@H](C)[C@@H]3CCC(O)(CO)\C3=C\[C@@]2(C)CC1 C20H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-16828 InChI 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InChI=1S/C41H60O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32,40,42H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-16859 InChIKey IYSJCVOSCTVRGJ-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +CPD-16860 SMILE COC(C)(C)C(O)(O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H60O3 0 Marvin 26.1 7 2026-09-22 +CPD-16860 InChI InChI=1S/C41H60O3/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-41(42,43)40(9,10)44-11/h12-13,15-16,18-21,23-27,29-32,42-43H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+ C41H60O3 0 Marvin 26.1 7 2026-09-22 +CPD-16860 InChIKey YCYFTLOJTFQQOD-FZFXUSNISA-N Marvin 26.1 7 2026-09-22 +CPD-16861 SMILE 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[NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H15NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-16885 InChI InChI=1S/C6H16NO8P/c7-3(1-8)5(10)6(11)4(9)2-15-16(12,13)14/h3-6,8-11H,1-2,7H2,(H2,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1 C6H15NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-16885 InChIKey LBNVXZROMBUNNQ-KVTDHHQDSA-M Marvin 26.1 7 2026-09-22 +CPD-16886 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)CO C6H16NO5 1 Marvin 26.1 7 2026-09-22 +CPD-16886 InChI InChI=1S/C6H15NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h3-6,8-12H,1-2,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H16NO5 1 Marvin 26.1 7 2026-09-22 +CPD-16886 InChIKey FQORWEQXRQVPBZ-KVTDHHQDSA-O Marvin 26.1 7 2026-09-22 +CPD-16887 SMILE [NH3+][C@H](CO)[C@@H](O)[C@H](O)[C@H](O)C=O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-16887 InChI InChI=1S/C6H13NO5/c7-3(1-8)5(11)6(12)4(10)2-9/h2-6,8,10-12H,1,7H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-16887 InChIKey KLXQAXYSOJNJRI-KVTDHHQDSA-O Marvin 26.1 7 2026-09-22 +CPD-16888 SMILE OC[C@H]1NC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16888 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16888 InChIKey BGMYHTUCJVZIRP-QTVWNMPRSA-N Marvin 26.1 7 2026-09-22 +CPD-16889 SMILE OC[C@H]1NC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16889 InChI InChI=1S/C6H13NO5/c8-1-2-3(9)4(10)5(11)6(12)7-2/h2-12H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-16889 InChIKey BGMYHTUCJVZIRP-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +CPD-16891 SMILE OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16891 InChI InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-16891 InChIKey LXBIFEVIBLOUGU-KVTDHHQDSA-O Marvin 26.1 7 2026-09-22 +CPD-16892 SMILE [NH3+]CCCCO C4H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-16892 InChI 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InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23+/m1/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-16898 InChIKey AVLMMDWEIUEKEK-VJEWXZQSSA-N Marvin 26.1 7 2026-09-22 +CPD-16899 SMILE OC1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=[NH+]c2ccccc12 C18H16N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-16899 InChI InChI=1S/C18H15N3O2/c22-17-13-6-2-4-8-15(13)20-18(23)16(21-17)9-11-10-19-14-7-3-1-5-12(11)14/h1-8,10,16,19H,9H2,(H,20,23)(H,21,22)/p+1/t16-/m1/s1 C18H16N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-16899 InChIKey AQDZAHJUWYRHGM-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +CPD-169 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +CPD-169 InChI InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-12(30)16(34)19(37)23(43-8)45-24(5-27)20(38)13(31)9(44-24)4-40-22-18(36)15(33)11(29)7(2-26)42-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +CPD-169 InChIKey VGKIRQHUZIZMIP-XNSRJBNMSA-N Marvin 26.1 7 2026-09-22 +CPD-16900 SMILE CC(=O)N1C2N3[C@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-16900 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25+/m1/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-16900 InChIKey TXNJQKDZOVFCAQ-PCXNKIBISA-N Marvin 26.1 7 2026-09-22 +CPD-16902 SMILE CCCCCCCCCCCCCCCCCC C18H38 0 Marvin 26.1 7 2026-09-22 +CPD-16902 InChI InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3 C18H38 0 Marvin 26.1 7 2026-09-22 +CPD-16902 InChIKey RZJRJXONCZWCBN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16903 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)[C@H](O)C=C2C1 C19H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-16903 InChI InChI=1S/C19H30O4/c1-11-3-5-17-13(7-11)8-18(21)12(2)16(17)6-4-15-9-14(20)10-19(22)23-15/h8,11-12,14-18,20-21H,3-7,9-10H2,1-2H3/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-16903 InChIKey ZZSLFHQSKMMSCK-GBRHIFDWSA-N Marvin 26.1 7 2026-09-22 +CPD-16904 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=CC2=C1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-16904 InChI InChI=1S/C19H28O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,9,12-13,15-18,20H,3,6-8,10-11H2,1-2H3/t12-,13+,15-,16-,17+,18+/m1/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-16904 InChIKey BKZPCUPKVCPRQW-MHMDBQTNSA-N Marvin 26.1 7 2026-09-22 +CPD-16905 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16905 InChI InChI=1S/C19H30O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,9,12-13,15-18,20-21H,3,6-8,10-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,15-,16-,17+,18+/m1/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16905 InChIKey RPDSFBJYUHLDNI-MHMDBQTNSA-M Marvin 26.1 7 2026-09-22 +CPD-16906 SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)[C@H](O)C=C2C1 C19H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16906 InChI InChI=1S/C19H32O5/c1-11-3-5-17-13(7-11)8-18(22)12(2)16(17)6-4-14(20)9-15(21)10-19(23)24/h8,11-12,14-18,20-22H,3-7,9-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14-,15-,16+,17+,18-/m1/s1 C19H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16906 InChIKey MRKCPMGQBNMKTA-GBRHIFDWSA-M Marvin 26.1 7 2026-09-22 +CPD-16907 SMILE C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC([O-])=O C19H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16907 InChI InChI=1S/C19H32O4/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-15(20)10-16(21)11-19(22)23/h4-5,12-18,20-21H,3,6-11H2,1-2H3,(H,22,23)/p-1/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16907 InChIKey NYKUCCPVLWRDEZ-VCWNUMGPSA-M Marvin 26.1 7 2026-09-22 +CPD-16908 SMILE C[C@@H]1C[C@H](O)[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H](C)C=CC2=C1 C19H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16908 InChI InChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1 C19H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-16908 InChIKey FJQFRDAWQRBFCG-IRUSZSJRSA-M Marvin 26.1 7 2026-09-22 +CPD-16909 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16909 InChI InChI=1S/C22H32O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h2-5,8-11,14-17,23H,1,6-7,12-13,18-21H2,(H,24,25)/p-1/b4-2-,5-3-,10-8-,11-9-,16-14-,17-15- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16909 InChIKey DTRUULZFBQUZPD-OAKYPOHLSA-M Marvin 26.1 7 2026-09-22 +CPD-16911 SMILE Cc1cccc2c(C([O-])=O)c(O)ccc12 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16911 InChI InChI=1S/C12H10O3/c1-7-3-2-4-9-8(7)5-6-10(13)11(9)12(14)15/h2-6,13H,1H3,(H,14,15)/p-1 C12H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-16911 InChIKey KKMAZNUSFFWQQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-16912 SMILE C[NH2+][C@H]1[C@@H](O[C@H]2[C@H](OC(=O)c3c(O)ccc4c(C)cc(OC)cc34)C=C3C#C[C@@]4(O[C@@H]4C#C\C=C2/3)[C@H]2COC(=O)O2)O[C@H](C)[C@H](O)[C@@H]1O C35H34NO12 1 Marvin 26.1 7 2026-09-22 +CPD-16912 InChI 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InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/p-1/t13-,14-,16+,17-,18+,19-,20-,22-/m0/s1 C23H35O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16945 InChIKey TUZYXOIXSAXUGO-PZSHMICQSA-M Marvin 26.1 7 2026-09-22 +CPD-16946 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O6 0 Marvin 26.1 7 2026-09-22 +CPD-16946 InChI InChI=1S/C24H36O6/c1-5-24(3,4)23(28)30-20-12-16(25)10-15-7-6-14(2)19(22(15)20)9-8-18-11-17(26)13-21(27)29-18/h6-7,10,14,16-20,22,25-26H,5,8-9,11-13H2,1-4H3/t14-,16-,17+,18+,19-,20-,22-/m0/s1 C24H36O6 0 Marvin 26.1 7 2026-09-22 +CPD-16946 InChIKey URCZXARNJBJYET-AEEZTXMNSA-N Marvin 26.1 7 2026-09-22 +CPD-16947 SMILE CCC(C)(C)C(=O)O[C@H]1C[C@@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC([O-])=O)[C@@H]12 C24H37O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16947 InChI InChI=1S/C24H38O7/c1-5-24(3,4)23(30)31-20-12-17(26)10-15-7-6-14(2)19(22(15)20)9-8-16(25)11-18(27)13-21(28)29/h6-7,10,14,16-20,22,25-27H,5,8-9,11-13H2,1-4H3,(H,28,29)/p-1/t14-,16+,17-,18+,19-,20-,22-/m0/s1 C24H37O7 -1 Marvin 26.1 7 2026-09-22 +CPD-16947 InChIKey BKJBFYASJVBBPO-OHVHAHAYSA-M Marvin 26.1 7 2026-09-22 +CPD-16950 SMILE COC(=O)CCS C4H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD-16950 InChI InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3 C4H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD-16950 InChIKey LDTLDBDUBGAEDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-16953 SMILE C[C@@H](O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H13N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16953 InChI InChI=1S/C9H13N5O2/c1-3-5(4(2)15)12-6-7(11-3)13-9(10)14-8(6)16/h3-4,15H,1-2H3,(H4,10,11,13,14,16)/t3-,4+/m0/s1 C9H13N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-16953 InChIKey GHRBCDHNYSUFRN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +CPD-16954 SMILE C[C@@H](OP([O-])(=O)OP([O-])([O-])=O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16954 InChI InChI=1S/C9H15N5O8P2/c1-3-5(4(2)21-24(19,20)22-23(16,17)18)12-6-7(11-3)13-9(10)14-8(6)15/h3-4H,1-2H3,(H,19,20)(H2,16,17,18)(H4,10,11,13,14,15)/p-3/t3-,4+/m0/s1 C9H12N5O8P2 -3 Marvin 26.1 7 2026-09-22 +CPD-16954 InChIKey PJDXUYNCNWFPCZ-IUYQGCFVSA-K Marvin 26.1 7 2026-09-22 +CPD-16955 SMILE C[C@@H](Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C1=NC2=C(N[C@H]1C)NC(=[NH2+])N=C2[O-] C20H25N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16955 InChI InChI=1S/C20H27N6O8P/c1-8(13-9(2)23-18-14(24-13)19(29)26-20(21)25-18)22-11-5-3-10(4-6-11)17-16(28)15(27)12(34-17)7-33-35(30,31)32/h3-6,8-9,12,15-17,22,27-28H,7H2,1-2H3,(H2,30,31,32)(H4,21,23,25,26,29)/p-2/t8-,9+,12-,15-,16-,17+/m1/s1 C20H25N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16955 InChIKey GZLAEKVQDKNSMK-XSFFFJKMSA-L Marvin 26.1 7 2026-09-22 +CPD-16956 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16956 InChI InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16956 InChIKey SVYIMXYKHRBHSG-KYYKPQATSA-N Marvin 26.1 7 2026-09-22 +CPD-16957 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16957 InChI InChI=1S/C18H25N6O8P/c19-18-23-16-14(17(28)24-18)22-11(7-21-16)6-20-10-3-1-9(2-4-10)5-12(25)15(27)13(26)8-32-33(29,30)31/h1-4,12-13,15,20,25-27H,5-8H2,(H2,29,30,31)(H4,19,21,23,24,28)/p-2/t12-,13+,15-/m0/s1 C18H23N6O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16957 InChIKey RZZIVEISRQZAJN-GUTXKFCHSA-L Marvin 26.1 7 2026-09-22 +CPD-16958 SMILE O[C@H](CO[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)[C@@H](O)[C@@H](O)Cc1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-22 +CPD-16958 InChI InChI=1S/C23H33N6O12P/c24-23-28-20-16(21(35)29-23)27-12(7-26-20)6-25-11-3-1-10(2-4-11)5-13(30)17(32)14(31)8-39-22-19(34)18(33)15(41-22)9-40-42(36,37)38/h1-4,13-15,17-19,22,25,30-34H,5-9H2,(H2,36,37,38)(H4,24,26,28,29,35)/p-2/t13-,14+,15+,17-,18+,19+,22-/m0/s1 C23H31N6O12P -2 Marvin 26.1 7 2026-09-22 +CPD-16958 InChIKey OFCCAICXJLPDDB-YIRCSUOXSA-L Marvin 26.1 7 2026-09-22 +CPD-16960 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1C(C)NC2=C(C([O-])=NC(=[NH2+])N2)[N+]1=C C31H43N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-16960 InChI InChI=1S/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,3,8-12H2,1-2H3,(H6-,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14?,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1 C31H43N6O16P -2 Marvin 26.1 7 2026-09-22 +CPD-16960 InChIKey LPIWYGCHPICAME-DQEUQOBYSA-L Marvin 26.1 7 2026-09-22 +CPD-16961 SMILE CC1(C)O[C@@]23CC[C@@]4(C)[C@@H](CC[C@H]5Cc6c([nH]c7ccccc67)[C@]45C)C2=CC(=O)[C@@H]1O3 C27H31NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16961 InChI InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1 C27H31NO3 0 Marvin 26.1 7 2026-09-22 +CPD-16961 InChIKey HSFKQYJRJBEWKH-XTHGXZEWSA-N Marvin 26.1 7 2026-09-22 +CPD-16962 SMILE CC1(C)O[C@@]23CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]4(O)C2=CC(=O)[C@@H]1O3 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16962 InChI InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1 C27H31NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16962 InChIKey BPTIXFRJAOKMRK-SAMRHTEJSA-N Marvin 26.1 7 2026-09-22 +CPD-16963 SMILE CC(C)(C=C)c1cccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c12 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16963 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16963 InChIKey YVDJBQQJIDPRKP-SLUQHKSNSA-N Marvin 26.1 7 2026-09-22 +CPD-16964 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(O)cc1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16964 InChI InChI=1S/C11H15O8P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-14H,5H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H13O8P -2 Marvin 26.1 7 2026-09-22 +CPD-16964 InChIKey PXLPZQRJCCAXJV-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +CPD-16965 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1ccc(N[C@@H](CC([O-])=O)C([O-])=O)cc1 C15H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD-16965 InChI InChI=1S/C15H20NO11P/c17-11(18)5-9(15(21)22)16-8-3-1-7(2-4-8)14-13(20)12(19)10(27-14)6-26-28(23,24)25/h1-4,9-10,12-14,16,19-20H,5-6H2,(H,17,18)(H,21,22)(H2,23,24,25)/p-4/t9-,10+,12+,13+,14-/m0/s1 C15H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD-16965 InChIKey IIRISSIMTRYIBP-HNTFPEDGSA-J Marvin 26.1 7 2026-09-22 +CPD-16966 SMILE CC(C)(C=C)c1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C6=CC(=O)[C@@H]7O[C@@]6(CC[C@]5(C)[C@@]34C)OC7(C)C)c2c1 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16966 InChI InChI=1S/C32H39NO4/c1-8-27(2,3)18-9-10-22-20(15-18)21-16-19-11-12-31(35)24-17-23(34)26-28(4,5)37-32(24,36-26)14-13-29(31,6)30(19,7)25(21)33-22/h8-10,15,17,19,26,33,35H,1,11-14,16H2,2-7H3/t19-,26-,29+,30+,31+,32-/m0/s1 C32H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-16966 InChIKey ONMXSHAELZXSPO-SDPXOEJRSA-N Marvin 26.1 7 2026-09-22 +CPD-16967 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1CNc2ccccc12 C23H33N 0 Marvin 26.1 7 2026-09-22 +CPD-16967 InChI InChI=1S/C23H33N/c1-18(2)9-7-10-19(3)11-8-12-20(4)15-16-21-17-24-23-14-6-5-13-22(21)23/h5-6,9,11,13-15,21,24H,7-8,10,12,16-17H2,1-4H3/b19-11+,20-15+ C23H33N 0 Marvin 26.1 7 2026-09-22 +CPD-16967 InChIKey ZZFPPZXXZGMWBZ-NKFKFSAASA-N Marvin 26.1 7 2026-09-22 +CPD-16968 SMILE C[C@@H]1N=C([O-])[C@@H](Cc2c[nH]c3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16968 InChI InChI=1S/C21H18N4O2/c1-12-19-24-17-9-5-3-7-15(17)21(27)25(19)18(20(26)23-12)10-13-11-22-16-8-4-2-6-14(13)16/h2-9,11-12,18,22H,10H2,1H3,(H,23,26)/p-1/t12-,18+/m0/s1 C21H17N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-16968 InChIKey SUVZUTHVKIBYOH-KPZWWZAWSA-M Marvin 26.1 7 2026-09-22 +CPD-16969 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C(O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H19N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16969 InChI InChI=1S/C21H20N4O4/c1-11-17-23-14-8-4-2-6-12(14)19(27)25(17)16(18(26)22-11)10-21(29)13-7-3-5-9-15(13)24-20(21)28/h2-9,11,16,20,24,28-29H,10H2,1H3,(H,22,26)/p-1/t11-,16+,20?,21-/m0/s1 C21H19N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16969 InChIKey WNVGXEJNTOQSAG-LQOZCNPYSA-M Marvin 26.1 7 2026-09-22 +CPD-16970 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@H]1N2C(=O)c3ccccc3N=C2[C@H](C)N=C1[O-] C24H22N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16970 InChI InChI=1S/C24H23N5O4/c1-12-19-27-16-9-5-3-7-14(16)22(32)28(19)18(20(30)25-12)11-24(33)15-8-4-6-10-17(15)29-21(31)13(2)26-23(24)29/h3-10,12-13,18,23,26,33H,11H2,1-2H3,(H,25,30)/p-1/t12-,13-,18+,23-,24-/m0/s1 C24H22N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16970 InChIKey DQQCCKFZJNINST-VCPZKGNQSA-M Marvin 26.1 7 2026-09-22 +CPD-16971 SMILE C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2N3C(=O)c4ccccc4N=C3[C@](C)(O1)N=C2[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16971 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/p-1/t12-,17+,22-,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16971 InChIKey POEYRUBMWIOMTB-LTQSKDJASA-M Marvin 26.1 7 2026-09-22 +CPD-16972 SMILE C[C@@H]1N2[C@H]3N(C1=O)c1ccccc1[C@@]3(O)C[C@H]1N3C(=O)c4ccccc4N=C3[C@@]2(C)N=C1[O-] C24H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16972 InChI InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/p-1/t12-,17+,22+,23-,24-/m0/s1 C24H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-16972 InChIKey YYLAARMDRFESOL-CVAYNVNESA-M Marvin 26.1 7 2026-09-22 +CPD-16973 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C25H42O 0 Marvin 26.1 7 2026-09-22 +CPD-16973 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19+ C25H42O 0 Marvin 26.1 7 2026-09-22 +CPD-16973 InChIKey YHTCXUSSQJMLQD-GIXZANJISA-N Marvin 26.1 7 2026-09-22 +CPD-16974 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-22 +CPD-16974 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17+,25-19- C25H42O 0 Marvin 26.1 7 2026-09-22 +CPD-16974 InChIKey YHTCXUSSQJMLQD-FBKZNXDGSA-N Marvin 26.1 7 2026-09-22 +CPD-16975 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C\CO C25H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-16975 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12-/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-16975 InChIKey PDRNQNQJDMLWPU-BBOBWQFGSA-N Marvin 26.1 7 2026-09-22 +CPD-16976 SMILE CC1=CCC2[C@](C)(CCC3[C@@]4(C)CCCC(C)(C)C4[C@@H](O)C[C@@]23C)[C@@H]1CO C25H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-16976 InChI InChI=1S/C25H42O2/c1-16-8-9-19-23(4,17(16)15-26)13-10-20-24(5)12-7-11-22(2,3)21(24)18(27)14-25(19,20)6/h8,17-21,26-27H,7,9-15H2,1-6H3/t17-,18+,19?,20?,21?,23-,24-,25+/m1/s1 C25H42O2 0 Marvin 26.1 7 2026-09-22 +CPD-16976 InChIKey PYBHYBGVRYAEGF-WKULGTSYSA-N Marvin 26.1 7 2026-09-22 +CPD-16977 SMILE C\C(CC[C@@H]1C(C)(O)CCC2[C@@]1(C)CCC1C(C)(C)CCC[C@]21C)=C/CO C25H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-16977 InChI InChI=1S/C25H44O2/c1-18(12-17-26)8-9-21-24(5)15-10-19-22(2,3)13-7-14-23(19,4)20(24)11-16-25(21,6)27/h12,19-21,26-27H,7-11,13-17H2,1-6H3/b18-12+/t19?,20?,21-,23-,24+,25?/m0/s1 C25H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-16977 InChIKey PDRNQNQJDMLWPU-DRHZDCPJSA-N Marvin 26.1 7 2026-09-22 +CPD-16978 SMILE CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)[C@@H]3CCC(=C)[C@H](CO)[C@@]3(C)CCC21 C25H42O 0 Marvin 26.1 7 2026-09-22 +CPD-16978 InChI InChI=1S/C25H42O/c1-17-8-9-20-23(4,18(17)16-26)14-11-21-24(5)13-7-12-22(2,3)19(24)10-15-25(20,21)6/h18-21,26H,1,7-16H2,2-6H3/t18-,19?,20+,21?,23+,24-,25-/m0/s1 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C9H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17011 InChIKey RGTPSNSYCJTFLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17012 SMILE Oc1cc([nH]c1C=O)-c1ccc[nH]1 C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17012 InChI InChI=1S/C9H8N2O2/c12-5-8-9(13)4-7(11-8)6-2-1-3-10-6/h1-5,10-11,13H C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17012 InChIKey XIVRMAVPWKOXMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17013 SMILE COc1cc([nH]c1C=O)-c1ccc[nH]1 C10H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17013 InChI InChI=1S/C10H10N2O2/c1-14-10-5-8(12-9(10)6-13)7-3-2-4-11-7/h2-6,11-12H,1H3 C10H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17013 InChIKey MQCYELLGZFKAFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17014 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17014 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h4-9,11-15H,1-2H2,(H2,16,17,18)/p-2/t4-,5-,6-,7+,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17014 InChIKey HBVGYHUWOQIXHJ-UIAUGNHASA-L Marvin 26.1 7 2026-09-22 +CPD-17015 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17015 InChI InChI=1S/C8H17O11P/c9-1-3(10)5(12)7(14)8(15)6(13)4(11)2-19-20(16,17)18/h1,3-8,10-15H,2H2,(H2,16,17,18)/p-2/t3-,4+,5+,6+,7-,8+/m0/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17015 InChIKey GFOXCVINSMGWST-RIVGTQPSSA-L Marvin 26.1 7 2026-09-22 +CPD-17016 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17016 InChI InChI=1S/C8H17O11P/c9-2(1-18-20(15,16)17)3(10)7-5(12)4(11)6(13)8(14)19-7/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8+/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17016 InChIKey QXEOPFWGTBQGMN-JIJFMMSKSA-L Marvin 26.1 7 2026-09-22 +CPD-17017 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H14O14P2 -4 Marvin 26.1 7 2026-09-22 +CPD-17017 InChI InChI=1S/C8H18O14P2/c9-2(1-20-23(14,15)16)3(10)7-5(12)4(11)6(13)8(21-7)22-24(17,18)19/h2-13H,1H2,(H2,14,15,16)(H2,17,18,19)/p-4/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H14O14P2 -4 Marvin 26.1 7 2026-09-22 +CPD-17017 InChIKey WOBAQQGZCMXPPG-DYFRRQRXSA-J Marvin 26.1 7 2026-09-22 +CPD-17018 SMILE OC[C@@H](O)[C@@H](O)C1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17018 InChI InChI=1S/C8H17O11P/c9-1-2(10)3(11)7-5(13)4(12)6(14)8(18-7)19-20(15,16)17/h2-14H,1H2,(H2,15,16,17)/p-2/t2-,3-,4+,5+,6-,7?,8-/m1/s1 C8H15O11P -2 Marvin 26.1 7 2026-09-22 +CPD-17018 InChIKey LQHWLLHAURDBAQ-DYFRRQRXSA-L Marvin 26.1 7 2026-09-22 +CPD-17019 SMILE OC[C@@H](O)[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17019 InChI InChI=1S/C18H28N5O18P2/c19-18-21-14-6(15(32)22-18)20-3-23(14)16-11(30)8(27)5(38-16)2-37-42(33,34)41-43(35,36)40-17-12(31)9(28)10(29)13(39-17)7(26)4(25)1-24/h3-5,7-13,16-17,24-31H,1-2H2,(H4-,19,21,22,32,33,34,35,36)/q-1/p-2/t4-,5-,7-,8-,9+,10+,11-,12-,13-,16-,17-/m1/s1 C18H26N5O18P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17019 InChIKey UPCASWHWWKXGGK-VBMSAQGGSA-L Marvin 26.1 7 2026-09-22 +CPD-17021 SMILE OC1=N[C@@H](Cc2c[nH]c3ccccc23)C2=Nc3ccccc3C(=O)N2c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-17021 InChI InChI=1S/C25H18N4O2/c30-24-18-9-3-6-12-22(18)29-23(27-20-11-5-2-8-17(20)25(29)31)21(28-24)13-15-14-26-19-10-4-1-7-16(15)19/h1-12,14,21,26H,13H2,(H,28,30)/t21-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-17021 InChIKey BUTFEAMXSRJHIM-NRFANRHFSA-N Marvin 26.1 7 2026-09-22 +CPD-17022 SMILE [O-]C1=[NH+]c2ccccc2C2=Nc3ccccc3C(=O)N2[C@H]1Cc1c[nH]c2ccccc12 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-17022 InChI InChI=1S/C25H18N4O2/c30-24-22(13-15-14-26-19-10-4-1-7-16(15)19)29-23(17-8-2-5-11-20(17)28-24)27-21-12-6-3-9-18(21)25(29)31/h1-12,14,22,26H,13H2,(H,28,30)/t22-/m0/s1 C25H18N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-17022 InChIKey TTYFXJZDLYVOTG-QFIPXVFZSA-N Marvin 26.1 7 2026-09-22 +CPD-17023 SMILE O[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1N1C3=Nc2ccccc2C1=O C25H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-17023 InChI InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24?,25-/m0/s1 C25H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-17023 InChIKey HYHLSEUXMRFVND-WXRCJJMSSA-N Marvin 26.1 7 2026-09-22 +CPD-17024 SMILE Oc1cccc(O)c1C(=O)c1cc(Cl)c(Cl)[nH]1 C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17024 InChI InChI=1S/C11H7Cl2NO3/c12-5-4-6(14-11(5)13)10(17)9-7(15)2-1-3-8(9)16/h1-4,14-16H C11H7Cl2NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17024 InChIKey JPGWTZORMBTNMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17025 SMILE CCCCCCCCCCCc1ccc(\C=C2/N=C(C=C2OC)c2ccc[nH]2)[nH]1 C25H35N3O 0 Marvin 26.1 7 2026-09-22 +CPD-17025 InChI InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18- C25H35N3O 0 Marvin 26.1 7 2026-09-22 +CPD-17025 InChIKey HIYSWASSDOXZLC-MOHJPFBDSA-N Marvin 26.1 7 2026-09-22 +CPD-17026 SMILE CCCCCCCCCCCc1ccc[nH]1 C15H27N 0 Marvin 26.1 7 2026-09-22 +CPD-17026 InChI InChI=1S/C15H27N/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16-15/h11,13-14,16H,2-10,12H2,1H3 C15H27N 0 Marvin 26.1 7 2026-09-22 +CPD-17026 InChIKey LIZHBNXWXKXCEF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17028 SMILE Cn1c[nH+]c([S-])c1C[C@H]([NH3+])C([O-])=O C7H11N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17028 InChI InChI=1S/C7H11N3O2S/c1-10-3-9-6(13)5(10)2-4(8)7(11)12/h3-4,13H,2,8H2,1H3,(H,11,12)/t4-/m0/s1 C7H11N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17028 InChIKey XWKKYVJREGXHFO-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-17029 SMILE [NH3+][C@@H](Cc1nc[nH]c1S(=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N4O5S 0 Marvin 26.1 7 2026-09-22 +CPD-17029 InChI InChI=1S/C9H14N4O5S/c10-4(8(14)15)1-6-7(13-3-12-6)19(18)2-5(11)9(16)17/h3-5H,1-2,10-11H2,(H,12,13)(H,14,15)(H,16,17)/t4-,5-,19?/m0/s1 C9H14N4O5S 0 Marvin 26.1 7 2026-09-22 +CPD-17029 InChIKey CHVJBWUZNCGHCS-VCNVLXLASA-N Marvin 26.1 7 2026-09-22 +CPD-17041 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([Se-])[nH]1)C([O-])=O C9H15N3O2Se 0 Marvin 26.1 7 2026-09-22 +CPD-17041 InChI InChI=1S/C9H15N3O2Se/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2Se 0 Marvin 26.1 7 2026-09-22 +CPD-17041 InChIKey MTIQLELFQVCRSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-17042 SMILE C[N+](C)(C)[C@@H](Cc1cnc([nH]1)[Se](=O)C[C@H]([NH3+])C([O-])=O)C([O-])=O C12H20N4O5Se 0 Marvin 26.1 7 2026-09-22 +CPD-17042 InChI InChI=1S/C12H20N4O5Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)22(21)6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-,22?/m0/s1 C12H20N4O5Se 0 Marvin 26.1 7 2026-09-22 +CPD-17042 InChIKey MOIMZSCPBVAWBK-PTZMPWRZSA-N Marvin 26.1 7 2026-09-22 +CPD-17043 SMILE OC[C@@H]1[NH+]=C([O-])[C@H](Cc2ccccc2)N=C1[O-] C12H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17043 InChI InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/p-1/t9-,10-/m0/s1 C12H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17043 InChIKey WIJKWEYCUNYTGY-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-17044 SMILE C[N+](C)(C)[C@@H](Cc1cnc([Se]C[C@H]([NH3+])C([O-])=O)[nH]1)C([O-])=O C12H20N4O4Se 0 Marvin 26.1 7 2026-09-22 +CPD-17044 InChI InChI=1S/C12H20N4O4Se/c1-16(2,3)9(11(19)20)4-7-5-14-12(15-7)21-6-8(13)10(17)18/h5,8-9H,4,6,13H2,1-3H3,(H2-,14,15,17,18,19,20)/t8-,9-/m0/s1 C12H20N4O4Se 0 Marvin 26.1 7 2026-09-22 +CPD-17044 InChIKey WUKYFFAYSLDGLI-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +CPD-17045 SMILE OC[C@]1(O)[NH+]=C([O-])[C@](O)(Cc2ccccc2)N=C1[O-] C12H13N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17045 InChI InChI=1S/C12H14N2O5/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/p-1/t11-,12-/m1/s1 C12H13N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17045 InChIKey PXYPZMRMTKVYSM-VXGBXAGGSA-M Marvin 26.1 7 2026-09-22 +CPD-17046 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O)C([O-])=O C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-22 +CPD-17046 InChI InChI=1S/C32H44N8O15S2/c33-17(27(50)51)6-8-21(42)37-19(25(48)35-11-23(44)45)13-56-31(10-16-4-2-1-3-5-16)29(54)40-32(15-41,30(55)39-31)57-14-20(26(49)36-12-24(46)47)38-22(43)9-7-18(34)28(52)53/h1-5,17-20,41H,6-15,33-34H2,(H,35,48)(H,36,49)(H,37,42)(H,38,43)(H,39,55)(H,40,54)(H,44,45)(H,46,47)(H,50,51)(H,52,53)/p-7/t17-,18-,19-,20-,31+,32+/m0/s1 C32H37N8O15S2 -7 Marvin 26.1 7 2026-09-22 +CPD-17046 InChIKey YJISLDWVIYDIOE-WGTGPSAHSA-G Marvin 26.1 7 2026-09-22 +CPD-17047 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[NH+]=C1[O-])C([O-])=NCC([O-])=O C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17047 InChI InChI=1S/C22H30N6O9S2/c23-13(17(34)25-7-15(30)31)9-38-21(6-12-4-2-1-3-5-12)19(36)28-22(11-29,20(37)27-21)39-10-14(24)18(35)26-8-16(32)33/h1-5,13-14,29H,6-11,23-24H2,(H,25,34)(H,26,35)(H,27,37)(H,28,36)(H,30,31)(H,32,33)/p-3/t13-,14-,21+,22+/m0/s1 C22H27N6O9S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17047 InChIKey CHBULTTUDAIWDP-HCIHMXRSSA-K Marvin 26.1 7 2026-09-22 +CPD-17048 SMILE [NH3+][C@@H](CS[C@@]1(Cc2ccccc2)N=C([O-])[C@@](CO)(SC[C@H]([NH3+])C([O-])=O)[NH+]=C1[O-])C([O-])=O C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17048 InChI InChI=1S/C18H24N4O7S2/c19-11(13(24)25)7-30-17(6-10-4-2-1-3-5-10)15(28)22-18(9-23,16(29)21-17)31-8-12(20)14(26)27/h1-5,11-12,23H,6-9,19-20H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)/p-1/t11-,12-,17+,18+/m0/s1 C18H23N4O7S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17048 InChIKey ZPOFJAVUXVOPNI-YDOWWZDFSA-M Marvin 26.1 7 2026-09-22 +CPD-17049 SMILE OC[C@]1(S)[NH+]=C([O-])[C@](S)(Cc2ccccc2)[NH+]=C1[O-] C12H14N2O3S2 0 Marvin 26.1 7 2026-09-22 +CPD-17049 InChI InChI=1S/C12H14N2O3S2/c15-7-12(19)10(17)13-11(18,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15,18-19H,6-7H2,(H,13,17)(H,14,16)/t11-,12-/m1/s1 C12H14N2O3S2 0 Marvin 26.1 7 2026-09-22 +CPD-17049 InChIKey VZGSJJJQZPTKGR-VXGBXAGGSA-N Marvin 26.1 7 2026-09-22 +CPD-17050 SMILE OC[C@]12SS[C@](Cc3ccccc3)(N=C1[O-])C([O-])=N2 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-22 +CPD-17050 InChI InChI=1S/C12H12N2O3S2/c15-7-12-10(17)13-11(18-19-12,9(16)14-12)6-8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,13,17)(H,14,16)/p-2/t11-,12-/m0/s1 C12H10N2O3S2 -2 Marvin 26.1 7 2026-09-22 +CPD-17050 InChIKey POIIJAAGMGNXLO-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-17051 SMILE OC[C@]12SS[C@@]3(CC4=CC=C[C@H](O)[C@H]4N3C1=O)C([O-])=N2 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17051 InChI InChI=1S/C12H12N2O4S2/c15-5-11-10(18)14-8-6(2-1-3-7(8)16)4-12(14,20-19-11)9(17)13-11/h1-3,7-8,15-16H,4-5H2,(H,13,17)/p-1/t7-,8-,11-,12-/m0/s1 C12H11N2O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17051 InChIKey XBSZMUDABCOEST-OSTYVCCYSA-M Marvin 26.1 7 2026-09-22 +CPD-17052 SMILE CN1C(=O)[C@@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@]1(CO)SS3 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17052 InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12-,13-/m0/s1 C13H14N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17052 InChIKey FIVPIPIDMRVLAY-VDUILEQBSA-N Marvin 26.1 7 2026-09-22 +CPD-17053 SMILE CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@](CO)(SC)N(C)C2=O C15H20N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17053 InChI InChI=1S/C15H20N2O4S2/c1-16-12(20)14(22-2)7-9-5-4-6-10(19)11(9)17(14)13(21)15(16,8-18)23-3/h4-6,10-11,18-19H,7-8H2,1-3H3/t10-,11-,14+,15+/m0/s1 C15H20N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17053 InChIKey OVBAGMZLGLXSBN-UOVKNHIHSA-N Marvin 26.1 7 2026-09-22 +CPD-17057 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17057 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17057 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-17059 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17059 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17059 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 +CPD-17061 SMILE [Fe++].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17061 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17061 InChIKey GGSQUICKPWEROU-IDTMDVKXSA-L Marvin 26.1 7 2026-09-22 +CPD-17062 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-17062 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-17062 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +CPD-17063 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-17063 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-17063 InChIKey NDGWOAYSTQOGFI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 +CPD-17065 SMILE [Fe+3].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-22 +CPD-17065 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-22 +CPD-17065 InChIKey HNGLTVUAUXARLB-IDTMDVKXSA-L Marvin 26.1 7 2026-09-22 +CPD-17066 SMILE [Fe+3].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 0 Marvin 26.1 7 2026-09-22 +CPD-17066 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+3/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 0 Marvin 26.1 7 2026-09-22 +CPD-17066 InChIKey NXOUNKKTRDGGDG-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 +CPD-17067 SMILE [Fe+5].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-17067 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+5/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-17067 InChIKey MVVCCOIDXRNHLI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 +CPD-17068 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 +CPD-17068 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 +CPD-17068 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-22 +CPD-17069 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17069 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17069 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-22 +CPD-17070 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-17070 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-17070 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-22 +CPD-17072 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17072 InChI InChI=1S/C15H14N2O3/c1-8(18)13-14(19)12(17-15(13)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7,12,16,18H,6H2,1H3,(H,17,20)/p-1/b13-8-/t12-/m0/s1 C15H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17072 InChIKey ADTDXFWSOBUFSD-OEMOTLHWSA-M Marvin 26.1 7 2026-09-22 +CPD-17074 SMILE OC1OC(=O)C(=C1Cc1ccccc1)c1ccccc1 C17H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-17074 InChI InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2 C17H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-17074 InChIKey MFURXTOJWOOSEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17075 SMILE COc1cc(\C=C\CO)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-17075 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-17075 InChIKey KUSXBOZNRPQEON-GWKPYITFSA-N Marvin 26.1 7 2026-09-22 +CPD-17076 SMILE COc1cc(\C=C\C=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-17076 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m1/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-17076 InChIKey GWCSSLSMGCFIFR-GWKPYITFSA-N Marvin 26.1 7 2026-09-22 +CPD-17077 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](CO)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17077 InChI InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H19O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17077 InChIKey FHYQIQMSODIFCP-WARYXCEBSA-M Marvin 26.1 7 2026-09-22 +CPD-17078 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C=O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17078 InChI InChI=1S/C20H18O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-10,14,19,22H,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m1/s1 C20H17O7 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H20N2O4/c1-8(23)12-17(24)16-14-10(20(2,3)22(16)19(12)26)7-9-5-4-6-11-13(9)15(14)18(25)21-11/h4-6,10,14-16,23H,7H2,1-3H3,(H,21,25)/p-1/b12-8-/t10-,14-,15?,16+/m1/s1 C20H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17093 InChIKey KPZUTHBIYITCQF-VHSSQCAVSA-M Marvin 26.1 7 2026-09-22 +CPD-17094 SMILE [NH3+][C@@H](Cc1[nH+]c[nH]c1[S-])C([O-])=O C6H9N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17094 InChI InChI=1S/C6H9N3O2S/c7-3(6(10)11)1-4-5(12)9-2-8-4/h2-3,12H,1,7H2,(H,8,9)(H,10,11)/t3-/m0/s1 C6H9N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-17094 InChIKey WBSBVAGWUGLYEZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-17095 SMILE NC(=[NH2+])NCCCC(=[NH2+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-17095 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)/p+1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-17095 InChIKey YWGYOCPWFDUKSA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-17096 SMILE CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1N=C(O)c2ccccc2N2C(=O)c3ccccc3N=C12 C31H29N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-17096 InChI InChI=1S/C31H29N5O4/c1-17(2)15-22-29(39)36-25-14-8-5-11-20(25)31(40,30(36)34-22)16-23-26-32-21-12-6-3-9-18(21)28(38)35(26)24-13-7-4-10-19(24)27(37)33-23/h3-14,17,22-23,30,34,40H,15-16H2,1-2H3,(H,33,37)/t22-,23-,30-,31-/m0/s1 C31H29N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-17096 InChIKey MGMRIOLWEROPJY-FPACPZPDSA-N Marvin 26.1 7 2026-09-22 +CPD-171 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C86H142O9P -1 Marvin 26.1 7 2026-09-22 +CPD-171 InChI 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26.1 7 2026-09-22 +CPD-17105 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-22 +CPD-17105 InChIKey NSLAUEAQDBERRV-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 +CPD-17106 SMILE COc1cc(C=O)cc(OC)c1O C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17106 InChI InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17106 InChIKey KCDXJAYRVLXPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17107 SMILE [NH3+]CCCC[N+](CCC[NH3+])(CCC[NH3+])CCC[NH3+] C13H38N5 5 Marvin 26.1 7 2026-09-22 +CPD-17107 InChI InChI=1S/C13H34N5/c14-6-1-2-10-18(11-3-7-15,12-4-8-16)13-5-9-17/h1-17H2/q+1/p+4 C13H38N5 5 Marvin 26.1 7 2026-09-22 +CPD-17107 InChIKey FMTAVYOBEGHWPT-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +CPD-17108 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C24H28N8O9 -2 Marvin 26.1 7 2026-09-22 +CPD-17108 InChI InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-2/t13-,14-,15-/m0/s1 C24H28N8O9 -2 Marvin 26.1 7 2026-09-22 +CPD-17108 InChIKey ZAOGJXDWOQXFBW-KKUMJFAQSA-L Marvin 26.1 7 2026-09-22 +CPD-17109 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O C24H24N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-17109 InChI InChI=1S/C24H28N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,14-15,26H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)/p-4/t14-,15-/m0/s1 C24H24N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-17109 InChIKey WZFWQRYNXSDFMH-GJZGRUSLSA-J Marvin 26.1 7 2026-09-22 +CPD-17110 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H29N9O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17110 InChI InChI=1S/C29H35N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,16-18,31H,5-12H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H4,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H29N9O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17110 InChIKey JINPWSROQBUIEG-BZSNNMDCSA-H Marvin 26.1 7 2026-09-22 +CPD-17111 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-22 +CPD-17111 InChI InChI=1S/C25H28N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,11,14-16H,5-10H2,(H8-,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-3/t14-,15+,16+/m1/s1 C25H25N8O9 -3 Marvin 26.1 7 2026-09-22 +CPD-17111 InChIKey JKLICWVUHVABNZ-PMPSAXMXSA-K Marvin 26.1 7 2026-09-22 +CPD-17112 SMILE OC(=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)c1ccc(cc1)[N+]1=CN2[C@@H](C1)CNC1=C2C([O-])=NC(=[NH2+])N1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-17112 InChI InChI=1S/C30H35N9O12/c31-30-36-24-23(26(45)37-30)39-13-38(12-16(39)11-32-24)15-3-1-14(2-4-15)25(44)35-19(29(50)51)6-9-21(41)33-17(27(46)47)5-8-20(40)34-18(28(48)49)7-10-22(42)43/h1-4,13,16-19H,5-12H2,(H10-,31,32,33,34,35,36,37,40,41,42,43,44,45,46,47,48,49,50,51)/p-5/t16-,17+,18+,19+/m1/s1 C30H30N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-17112 InChIKey DARSOJGVXCLIQG-XWSJACJDSA-I Marvin 26.1 7 2026-09-22 +CPD-17113 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O C25H26N8O10 -4 Marvin 26.1 7 2026-09-22 +CPD-17113 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)33(11-34)14(10-28-20)9-27-13-3-1-12(2-4-13)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,14-16,27H,5-10H2,(H,29,35)(H,30,38)(H,36,37)(H,40,41)(H,42,43)(H4,26,28,31,32,39)/p-4/t14-,15-,16-/m0/s1 C25H26N8O10 -4 Marvin 26.1 7 2026-09-22 +CPD-17113 InChIKey QZHOZGNCYBQAQZ-JYJNAYRXSA-J Marvin 26.1 7 2026-09-22 +CPD-17114 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NC[C@H]2CNC3=C(N2C=O)C([O-])=NC(=[NH2+])N3)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H31N9O13 -6 Marvin 26.1 7 2026-09-22 +CPD-17114 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/p-6/t16-,17-,18-,19-/m0/s1 C30H31N9O13 -6 Marvin 26.1 7 2026-09-22 +CPD-17114 InChIKey ZLOMJLIQXBKNHU-VJANTYMQSA-H Marvin 26.1 7 2026-09-22 +CPD-17115 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C25H27N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-17115 InChI InChI=1S/C25H30N8O10/c26-25-31-20-19(22(39)32-25)28-13(9-27-20)10-33(11-34)14-3-1-12(2-4-14)21(38)30-16(24(42)43)5-7-17(35)29-15(23(40)41)6-8-18(36)37/h1-4,11,13,15-16,28H,5-10H2,(H9,26,27,29,30,31,32,35,36,37,38,39,40,41,42,43)/p-3/t13-,15+,16+/m1/s1 C25H27N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-17115 InChIKey NNEIIWORPRJQDU-KBMXLJTQSA-K Marvin 26.1 7 2026-09-22 +CPD-17116 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C30H32N9O13 -5 Marvin 26.1 7 2026-09-22 +CPD-17116 InChI InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)33-15(11-32-24)12-39(13-40)16-3-1-14(2-4-16)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,15,17-19,33H,5-12H2,(H11,31,32,34,35,36,37,38,41,42,43,44,45,46,47,48,49,50,51,52)/p-5/t15-,17+,18+,19+/m1/s1 C30H32N9O13 -5 Marvin 26.1 7 2026-09-22 +CPD-17116 InChIKey NRULGRBCQVXMCP-BVBHFADKSA-I Marvin 26.1 7 2026-09-22 +CPD-17118 SMILE OC1=NC(=[NH2+])[N-]C2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C25H26N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-17118 InChI InChI=1S/C25H30N8O9/c26-25-30-20-19(22(38)31-25)33-11-32(10-14(33)9-27-20)13-3-1-12(2-4-13)21(37)29-16(24(41)42)5-7-17(34)28-15(23(39)40)6-8-18(35)36/h1-4,14-16H,5-11H2,(H9,26,27,28,29,30,31,34,35,36,37,38,39,40,41,42)/p-4/t14-,15+,16+/m1/s1 C25H26N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-17118 InChIKey COBMIMSUMTZXFI-PMPSAXMXSA-J Marvin 26.1 7 2026-09-22 +CPD-17119 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])N2 C25H30N8O9 -2 Marvin 26.1 7 2026-09-22 +CPD-17119 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)22(38)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(37)30-16(24(41)42)6-8-17(34)29-15(23(39)40)7-9-18(35)36/h2-5,14-16,27H,6-11H2,1H3,(H,29,34)(H,30,37)(H,35,36)(H,39,40)(H,41,42)(H4,26,28,31,32,38)/p-2/t14-,15-,16-/m0/s1 C25H30N8O9 -2 Marvin 26.1 7 2026-09-22 +CPD-17119 InChIKey VNEFZDDORGCJSD-JYJNAYRXSA-L Marvin 26.1 7 2026-09-22 +CPD-17122 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17122 InChI InChI=1S/C21H22NO5/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22(27)21(19)26)15-6-8-16(23)9-7-15/h5-13,23,25H,4H2,1-3H3/q-1/b10-5+,14-11+ C21H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17122 InChIKey SCCTUCNNQMSPKE-QDPFKYGGSA-N Marvin 26.1 7 2026-09-22 +CPD-17123 SMILE CCC(C)\C=C(/C)\C=C\C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C21H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17123 InChI InChI=1S/C21H23NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(12-22-21(19)26)15-6-8-16(23)9-7-15/h5-13,23H,4H2,1-3H3,(H2,22,25,26)/b10-5+,14-11+ C21H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17123 InChIKey RUYOCRHCIKMVOH-QDPFKYGGSA-N Marvin 26.1 7 2026-09-22 +CPD-17124 SMILE CCC(C)\C=C(/C)\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C21H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17124 InChI InChI=1S/C21H25NO4/c1-4-13(2)11-14(3)5-10-18(24)19-20(25)17(22-21(19)26)12-15-6-8-16(23)9-7-15/h5-11,13,17,23,25H,4,12H2,1-3H3,(H,22,26)/p-1/b10-5+,14-11+ C21H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17124 InChIKey SYRNKUQPFVFKTE-QDPFKYGGSA-M Marvin 26.1 7 2026-09-22 +CPD-17125 SMILE CCC(C)\C=C(/C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17126 SMILE CCCCCC\C=C/CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17126 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h7-8H,2-6,9H2,1H3,(H,11,12)/p-1/b8-7- C10H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17126 InChIKey CPVUNKGURQKKKX-FPLPWBNLSA-M Marvin 26.1 7 2026-09-22 +CPD-17129 SMILE O[C@@H]([C@@H]1OC[C@H](O)[C@H]1O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17129 InChI InChI=1S/C6H10O6/c7-2-1-12-5(3(2)8)4(9)6(10)11/h2-5,7-9H,1H2,(H,10,11)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17129 InChIKey ZDDQAAZBPZGPRB-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +CPD-17131 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C22H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17131 InChI InChI=1S/C22H25NO4/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(23-22(20)27)14-16-10-12-17(24)13-11-16/h4-13,15,18,24,26H,3,14H2,1-2H3,(H,23,27)/p-1/b5-4+,8-6+,9-7+ C22H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17131 InChIKey UOXKFERSVHOGNJ-WUJFNTSISA-M Marvin 26.1 7 2026-09-22 +CPD-17132 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C23H26NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17132 InChI InChI=1S/C23H27NO4/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(24-23(21)28)14-17-9-11-18(25)12-10-17/h5-13,15,19,25,27H,4,14H2,1-3H3,(H,24,28)/p-1/b7-5+,8-6+,16-13+ C23H26NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17132 InChIKey HXKIGJBVAYEOHS-ZDNNFFFZSA-M Marvin 26.1 7 2026-09-22 +CPD-17133 SMILE CCC(C)\C=C\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C22H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17133 InChI InChI=1S/C22H22NO5/c1-3-15(2)8-6-4-5-7-9-19(25)20-21(26)18(14-23(28)22(20)27)16-10-12-17(24)13-11-16/h4-15,24,26H,3H2,1-2H3/q-1/b5-4+,8-6+,9-7+ C22H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17133 InChIKey YMDWQXDSXRAAQW-WUJFNTSISA-N Marvin 26.1 7 2026-09-22 +CPD-17134 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C23H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17134 InChI InChI=1S/C23H24NO5/c1-4-15(2)13-16(3)7-5-6-8-20(26)21-22(27)19(14-24(29)23(21)28)17-9-11-18(25)12-10-17/h5-15,25,27H,4H2,1-3H3/q-1/b7-5+,8-6+,16-13+ C23H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17134 InChIKey JPEPADZRBGRSTQ-ZDNNFFFZSA-N Marvin 26.1 7 2026-09-22 +CPD-17135 SMILE CCC(C)\C=C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17136 SMILE CCC(C)\C=C(/C)\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17138 SMILE O[C@H]1[C@@H](O)[C@H](OC(=O)[C@@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17138 InChI InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,7-9H,(H,10,11)/p-1/t1-,2+,3+,4-/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17138 InChIKey YLKFQNUGXOLRNI-KXMYSMCESA-M Marvin 26.1 7 2026-09-22 +CPD-17141 SMILE OC([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17141 InChI InChI=1S/C6H8O7/c7-1-2(8)6(12)13-4(1)3(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t1-,2-,3?,4+/m1/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17141 InChIKey XECPAIJNBXCOBO-YDQMYBSPSA-M Marvin 26.1 7 2026-09-22 +CPD-17143 SMILE OCC1=CN([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O9P -3 Marvin 26.1 7 2026-09-22 +CPD-17143 InChI InChI=1S/C10H16N3O9P/c11-8-4(2-14)1-13(10(17)12-8)9-7(16)6(15)5(22-9)3-21-23(18,19)20/h1,5-7,9,14-16H,2-3H2,(H2,11,12,17)(H2,18,19,20)/p-3/t5-,6-,7-,9-/m1/s1 C10H13N3O9P -3 Marvin 26.1 7 2026-09-22 +CPD-17143 InChIKey KPUOHXMVCZBWQC-JXOAFFINSA-K Marvin 26.1 7 2026-09-22 +CPD-17148 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)cc2)c1O C19H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17148 InChI InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1 C19H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17148 InChIKey LIBKJCZUBOETPB-RYUDHWBXSA-N Marvin 26.1 7 2026-09-22 +CPD-17149 SMILE CC[C@H](C)C[C@H](C)C(=O)c1c(O)ncc(-c2ccc(O)c(O)c2)c1O C19H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17149 InChI InChI=1S/C19H23NO5/c1-4-10(2)7-11(3)17(23)16-18(24)13(9-20-19(16)25)12-5-6-14(21)15(22)8-12/h5-6,8-11,21-22H,4,7H2,1-3H3,(H2,20,24,25)/t10-,11-/m0/s1 C19H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17149 InChIKey SFWFNVOTIWZXMZ-QWRGUYRKSA-N Marvin 26.1 7 2026-09-22 +CPD-17150 SMILE CCC(C)C[C@H](C)C(=O)C1=C(O)C(Cc2ccc(O)cc2)N=C1[O-] C19H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17150 InChI InChI=1S/C19H25NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(20-19(16)24)10-13-5-7-14(21)8-6-13/h5-8,11-12,15,21,23H,4,9-10H2,1-3H3,(H,20,24)/p-1/t11?,12-,15?/m0/s1 C19H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17150 InChIKey YMUZLHMCRRJFQV-AVERBVTBSA-M Marvin 26.1 7 2026-09-22 +CPD-17151 SMILE CCC(C)CC(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17152 SMILE CCC(C)CC(C)C(=O)C1=C(O)C(N=C1[O-])C(O)c1ccc(O)cc1 C19H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17152 InChI InChI=1S/C19H25NO5/c1-4-10(2)9-11(3)16(22)14-18(24)15(20-19(14)25)17(23)12-5-7-13(21)8-6-12/h5-8,10-11,15,17,21,23-24H,4,9H2,1-3H3,(H,20,25)/p-1 C19H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-17152 InChIKey MUJHXNGYJMVLSY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17154 SMILE C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-17154 InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3+,4+,5-/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-17154 InChIKey VASLEPDZAKCNJX-MGCNEYSASA-N Marvin 26.1 7 2026-09-22 +CPD-17155 SMILE C[C@H]1C[C@@H](O)[C@H](O)C(=O)O1 C6H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17155 InChI InChI=1S/C6H10O4/c1-3-2-4(7)5(8)6(9)10-3/h3-5,7-8H,2H2,1H3/t3-,4+,5-/m0/s1 C6H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17155 InChIKey OPHJVGRTNOTCFL-LMVFSUKVSA-N Marvin 26.1 7 2026-09-22 +CPD-17157 SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-17157 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3+,4+,5-/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-17157 InChIKey PHOQVHQSTUBQQK-RSJOWCBRSA-N Marvin 26.1 7 2026-09-22 +CPD-17158 SMILE CC(CCN(C)C(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C18H27N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17158 InChI InChI=1S/C18H28N8O5/c1-9(5-7-25(2)17(21)22)13(20)15(27)23-10-3-4-12(31-14(10)16(28)29)26-8-6-11(19)24-18(26)30/h3-4,6,8-10,12-14H,5,7,20H2,1-2H3,(H3,21,22)(H,23,27)(H,28,29)(H2,19,24,30)/p-1/t9?,10-,12+,13-,14-/m0/s1 C18H27N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17158 InChIKey QHXNKYPHTJBRJV-SEZOBRLKSA-M Marvin 26.1 7 2026-09-22 +CPD-17160 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17160 InChI InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/p-2/t4-,5-,6+,7-,8+/m0/s1 C10H11N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17160 InChIKey CHKIQPXDGYGCHW-YOWKYNACSA-L Marvin 26.1 7 2026-09-22 +CPD-17161 SMILE O[C@@H]1[C@@H](O)C(=O)[C@H](O[C@H]1N1C=CC(=N)N=C1[O-])C([O-])=O C10H9N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17161 InChI InChI=1S/C10H11N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4,6-8,14,16H,(H,17,18)(H2,11,12,19)/p-2/t4-,6+,7-,8+/m0/s1 C10H9N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17161 InChIKey MVILQFUTTMAQGD-VXUIKNBNSA-L Marvin 26.1 7 2026-09-22 +CPD-17162 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H13N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17162 InChI InChI=1S/C10H14N4O6/c11-3-1-2-14(10(19)13-3)8-6(16)5(15)4(12)7(20-8)9(17)18/h1-2,4-8,15-16H,12H2,(H,17,18)(H2,11,13,19)/p-1/t4-,5-,6+,7-,8+/m0/s1 C10H13N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17162 InChIKey LEKPBXWCFPKWSL-YOWKYNACSA-M Marvin 26.1 7 2026-09-22 +CPD-17163 SMILE [NH3+][C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C10H11N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17163 InChI InChI=1S/C10H12N4O4/c11-5-1-2-7(18-8(5)9(15)16)14-4-3-6(12)13-10(14)17/h1-5,7-8H,11H2,(H,15,16)(H2,12,13,17)/p-1/t5-,7+,8-/m0/s1 C10H11N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17163 InChIKey BCIARWGCSQRQRH-ARDNSNSESA-M Marvin 26.1 7 2026-09-22 +CPD-17164 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCN(C)C(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C24H37N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17164 InChI InChI=1S/C24H39N9O6/c1-12(2)11-14(25)20(34)31-18(13(3)7-9-32(4)23(27)28)21(35)29-15-5-6-17(39-19(15)22(36)37)33-10-8-16(26)30-24(33)38/h5-6,8,10,12-15,17-19H,7,9,11,25H2,1-4H3,(H3,27,28)(H,29,35)(H,31,34)(H,36,37)(H2,26,30,38)/p-2/t13?,14-,15-,17+,18-,19-/m0/s1 C24H37N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17164 InChIKey VEHHJKWSXZMIGU-CYOPCNPXSA-L Marvin 26.1 7 2026-09-22 +CPD-17165 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)CCNC(N)=[NH2+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17165 InChI InChI=1S/C23H37N9O6/c1-11(2)10-13(24)19(33)31-17(12(3)6-8-28-22(26)27)20(34)29-14-4-5-16(38-18(14)21(35)36)32-9-7-15(25)30-23(32)37/h4-5,7,9,11-14,16-18H,6,8,10,24H2,1-3H3,(H,29,34)(H,31,33)(H,35,36)(H2,25,30,37)(H4,26,27,28)/p-2/t12?,13-,14-,16+,17-,18-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17165 InChIKey INRNKHHTEKJDTA-JKXRSWOVSA-L Marvin 26.1 7 2026-09-22 +CPD-17166 SMILE CC(CCNC(N)=[NH2+])[C@H]([NH3+])C([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17166 InChI InChI=1S/C17H26N8O5/c1-8(4-6-22-16(20)21)12(19)14(26)23-9-2-3-11(30-13(9)15(27)28)25-7-5-10(18)24-17(25)29/h2-3,5,7-9,11-13H,4,6,19H2,1H3,(H,23,26)(H,27,28)(H2,18,24,29)(H4,20,21,22)/p-1/t8?,9-,11+,12-,13-/m0/s1 C17H25N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17166 InChIKey WWCNUHLVSPMIOL-RWFKXLOKSA-M Marvin 26.1 7 2026-09-22 +CPD-17167 SMILE C\C=C(/N=C(\[O-])C1CCCN1C(=O)C1CCCCN1C(=O)[C@@H](N=C([O-])[C@@H]([NH3+])C(C)CCNC(N)=[NH2+])C(C)[NH3+])\C(\O)=N\C(CO)C([O-])=O C29H50N10O8 0 Marvin 26.1 7 2026-09-22 +CPD-17167 InChI InChI=1S/C29H50N10O8/c1-4-17(23(41)36-18(14-40)28(46)47)35-24(42)19-9-7-13-38(19)26(44)20-8-5-6-12-39(20)27(45)22(16(3)30)37-25(43)21(31)15(2)10-11-34-29(32)33/h4,15-16,18-22,40H,5-14,30-31H2,1-3H3,(H,35,42)(H,36,41)(H,37,43)(H,46,47)(H4,32,33,34)/b17-4-/t15?,16?,18?,19?,20?,21-,22-/m0/s1 C29H50N10O8 0 Marvin 26.1 7 2026-09-22 +CPD-17167 InChIKey ZLIFOKMGWXMKQW-XWGDTHKKSA-N Marvin 26.1 7 2026-09-22 +CPD-17168 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCN(C)C(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C23H35N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17168 InChI InChI=1S/C23H37N9O6/c1-12(2)10-14(24)20(34)28-13(6-8-31(3)22(26)27)11-17(33)29-15-4-5-18(38-19(15)21(35)36)32-9-7-16(25)30-23(32)37/h4-5,7,9,12-15,18-19H,6,8,10-11,24H2,1-3H3,(H3,26,27)(H,28,34)(H,29,33)(H,35,36)(H2,25,30,37)/p-2/t13-,14-,15-,18+,19-/m0/s1 C23H35N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17168 InChIKey CMEAFYGYVWZYDO-QERJWTBHSA-L Marvin 26.1 7 2026-09-22 +CPD-17169 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCNC(N)=[NH2+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C22H33N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17169 InChI InChI=1S/C22H35N9O6/c1-11(2)9-13(23)19(33)28-12(5-7-27-21(25)26)10-16(32)29-14-3-4-17(37-18(14)20(34)35)31-8-6-15(24)30-22(31)36/h3-4,6,8,11-14,17-18H,5,7,9-10,23H2,1-2H3,(H,28,33)(H,29,32)(H,34,35)(H2,24,30,36)(H4,25,26,27)/p-2/t12-,13-,14-,17+,18-/m0/s1 C22H33N9O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17169 InChIKey RSZJHALJPKKPAQ-PUMWCKSCSA-L Marvin 26.1 7 2026-09-22 +CPD-17170 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-] C16H23N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17170 InChI InChI=1S/C16H24N8O5/c17-8(3-5-21-15(19)20)7-11(25)22-9-1-2-12(29-13(9)14(26)27)24-6-4-10(18)23-16(24)28/h1-2,4,6,8-9,12-13H,3,5,7,17H2,(H,22,25)(H,26,27)(H2,18,23,28)(H4,19,20,21)/p-1/t8-,9-,12+,13-/m0/s1 C16H23N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17170 InChIKey OJVBAQZCFZMOBW-NGERZBJRSA-M Marvin 26.1 7 2026-09-22 +CPD-17171 SMILE NC(=[NH2+])NCC[C@H]([NH3+])CC([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-17171 InChI InChI=1S/C6H14N4O2/c7-4(3-5(11)12)1-2-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-17171 InChIKey XGSVDFYDYLLWRN-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +CPD-17173 SMILE CN(CC[C@@H](CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC(=N)N=C1[O-])N=C(C)O)C(N)=[NH2+] C19H26N8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17173 InChI InChI=1S/C19H28N8O6/c1-10(28)23-11(5-7-26(2)18(21)22)9-14(29)24-12-3-4-15(33-16(12)17(30)31)27-8-6-13(20)25-19(27)32/h3-4,6,8,11-12,15-16H,5,7,9H2,1-2H3,(H3,21,22)(H,23,28)(H,24,29)(H,30,31)(H2,20,25,32)/p-2/t11-,12-,15+,16-/m0/s1 C19H26N8O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17173 InChIKey KKMQGSAQSNGBOY-RKLWJJNISA-L Marvin 26.1 7 2026-09-22 +CPD-17174 SMILE CN1CCC(CC([O-])=N[C@H]2C=C[C@@H](O[C@@H]2C([O-])=O)N2C=CC(=N)N=C2[O-])NC1=[NH2+] C17H21N7O5 -2 Marvin 26.1 7 2026-09-22 +CPD-17174 InChI InChI=1S/C17H23N7O5/c1-23-6-4-9(20-16(23)19)8-12(25)21-10-2-3-13(29-14(10)15(26)27)24-7-5-11(18)22-17(24)28/h2-3,5,7,9-10,13-14H,4,6,8H2,1H3,(H2,19,20)(H,21,25)(H,26,27)(H2,18,22,28)/p-2/t9?,10-,13+,14-/m0/s1 C17H21N7O5 -2 Marvin 26.1 7 2026-09-22 +CPD-17174 InChIKey NXYZPLILSHUEBR-LBLJTAPMSA-L Marvin 26.1 7 2026-09-22 +CPD-17175 SMILE C[N+]1(C)CCC[C@@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17175 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m1/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17175 InChIKey CMUNUTVVOOHQPW-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +CPD-17176 SMILE O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17176 InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(13)3-17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6+,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17176 InChIKey UGJBVRSUYCCUKX-PXBUCIJWSA-M Marvin 26.1 7 2026-09-22 +CPD-17178 SMILE NC(=[NH2+])NCC(O)CC(O)([C@H]1O[C@H](C=C[C@@H]1N=C([O-])[C@@H]([NH3+])CO)N1C=C(CO)C(=N)N=C1[O-])C([O-])=O C19H29N8O9 -1 Marvin 26.1 7 2026-09-22 +CPD-17178 InChI InChI=1S/C19H30N8O9/c20-10(7-29)15(31)25-11-1-2-12(27-5-8(6-28)14(21)26-18(27)34)36-13(11)19(35,16(32)33)3-9(30)4-24-17(22)23/h1-2,5,9-13,28-30,35H,3-4,6-7,20H2,(H,25,31)(H,32,33)(H2,21,26,34)(H4,22,23,24)/p-1/t9?,10-,11-,12+,13-,19?/m0/s1 C19H29N8O9 -1 Marvin 26.1 7 2026-09-22 +CPD-17178 InChIKey QKJJCZYFXJCKRX-HZHKWBLPSA-M Marvin 26.1 7 2026-09-22 +CPD-17179 SMILE [NH3+][C@@H](CCC([O-])=NCCc1ccc(O)cc1)C([O-])=O C13H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17179 InChI InChI=1S/C13H18N2O4/c14-11(13(18)19)5-6-12(17)15-8-7-9-1-3-10(16)4-2-9/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/p-1/t11-/m0/s1 C13H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17179 InChIKey ICIIWGMCNMZIQX-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +CPD-17180 SMILE [NH3+]Cc1cc(COP([O-])(=O)OP([O-])([O-])=O)co1 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-22 +CPD-17180 InChI InChI=1S/C6H11NO8P2/c7-2-6-1-5(3-13-6)4-14-17(11,12)15-16(8,9)10/h1,3H,2,4,7H2,(H,11,12)(H2,8,9,10)/p-2 C6H9NO8P2 -2 Marvin 26.1 7 2026-09-22 +CPD-17180 InChIKey CWYTWLWLMJSIBB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-17181 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +CPD-17181 InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23?,24?,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +CPD-17181 InChIKey CKRUWFDORAQSRC-HDLCADABSA-G Marvin 26.1 7 2026-09-22 +CPD-17182 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-22 +CPD-17182 InChI InChI=1S/C52H69N9O27/c53-22-28-19-26(24-88-28)23-87-27-3-1-25(2-4-27)17-18-54-37(63)11-5-29(46(73)74)55-38(64)12-6-30(47(75)76)56-39(65)14-8-32(49(79)80)59-42(68)20-35(52(85)86)60-43(69)21-36(62)45(72)61-34(51(83)84)9-15-41(67)57-31(48(77)78)7-13-40(66)58-33(50(81)82)10-16-44(70)71/h1-4,19,24,29-36,62H,5-18,20-23,53H2,(H,54,63)(H,55,64)(H,56,65)(H,57,67)(H,58,66)(H,59,68)(H,60,69)(H,61,72)(H,70,71)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)/p-14/t29-,30-,31-,32-,33-,34-,35?,36?/m0/s1 C52H55N9O27 -14 Marvin 26.1 7 2026-09-22 +CPD-17182 InChIKey HFQKDPBEUXLNKZ-MDHBZMITSA-A Marvin 26.1 7 2026-09-22 +CPD-17183 SMILE C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17183 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17183 InChIKey MUNWAHDYFVYIKH-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +CPD-17184 SMILE C[N+]1(C)C[C@H](O)C[C@@H]1C([O-])=O C7H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17184 InChI InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6-/m1/s1 C7H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17184 InChIKey MUNWAHDYFVYIKH-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 +CPD-17185 SMILE [Fe+3].C\C(CC([O-])=O)=C\C(=O)N(O)CCCC1N=C([O-])CN=C([O-])C(CO)[NH+]=C([O-])C(CO)N=C([O-])C(CCCN(O)C(=O)\C=C(\C)CC([O-])=O)N=C([O-])C(CCCN(O)C(=O)\C=C(/C)CC([O-])=O)N=C1[O-] C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-22 +CPD-17185 InChI InChI=1S/C41H61N9O20.Fe/c1-22(16-34(57)58)13-31(54)48(68)10-4-7-25-38(64)44-26(8-5-11-49(69)32(55)14-23(2)17-35(59)60)39(65)45-27(9-6-12-50(70)33(56)15-24(3)18-36(61)62)40(66)47-29(21-52)41(67)46-28(20-51)37(63)42-19-30(53)43-25;/h13-15,25-29,51-52,68-70H,4-12,16-21H2,1-3H3,(H,42,63)(H,43,53)(H,44,64)(H,45,65)(H,46,67)(H,47,66)(H,57,58)(H,59,60)(H,61,62);/q;+3/p-8/b22-13-,23-14+,24-15-; C41H53FeN9O20 -5 Marvin 26.1 7 2026-09-22 +CPD-17185 InChIKey YDEOVNTWYZIDCR-LDEMJYSLSA-F Marvin 26.1 7 2026-09-22 +CPD-17186 SMILE C\C(CC([O-])=O)=C/C(=O)N(O)CCCC([NH3+])C([O-])=O C11H17N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17186 InChI InChI=1S/C11H18N2O6/c1-7(6-10(15)16)5-9(14)13(19)4-2-3-8(12)11(17)18/h5,8,19H,2-4,6,12H2,1H3,(H,15,16)(H,17,18)/p-1/b7-5+ C11H17N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17186 InChIKey WKYDRCQCQXZNIH-FNORWQNLSA-M Marvin 26.1 7 2026-09-22 +CPD-17187 SMILE CCCCCCCC\C=C/C\C=C/CCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17187 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10,12-13H,2-8,11,14-19H2,1H3,(H,21,22)/p-1/b10-9-,13-12- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17187 InChIKey XUJWOMMOEOHPFP-UTJQPWESSA-M Marvin 26.1 7 2026-09-22 +CPD-17188 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17188 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17188 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +CPD-17189 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-17189 InChI InChI=1S/C58H84N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-17189 InChIKey QYGHJDFGTKNHMZ-YWTHVLOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17190 SMILE CC(CC(C)C1OC(=O)CC(O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H86N2O18 0 Marvin 26.1 7 2026-09-22 +CPD-17190 InChI InChI=1S/C59H86N2O18/c1-35-18-15-13-11-9-7-5-6-8-10-12-14-16-21-46(77-58-55(72)53(61)54(71)38(4)76-58)31-50-52(57(73)74)49(69)34-59(75,79-50)33-45(66)29-44(65)28-43(64)27-41(62)19-17-20-42(63)30-51(70)78-56(35)37(3)26-36(2)47(67)32-48(68)39-22-24-40(60)25-23-39/h5-16,18,21-25,35-38,42-47,49-50,52-56,58,63-67,69,71-72,75H,17,19-20,26-34,60-61H2,1-4H3,(H,73,74)/b6-5+,9-7+,10-8+,13-11+,14-12+,18-15+,21-16+/t35?,36?,37?,38-,42?,43?,44?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H86N2O18 0 Marvin 26.1 7 2026-09-22 +CPD-17190 InChIKey NIQQIRWZEBRLKO-HQJWTZORSA-N Marvin 26.1 7 2026-09-22 +CPD-17191 SMILE CC(CC(C)C1OC(=O)CC(=O)CC(O)CC(=O)CCCC(O)CCCC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H84N2O17 0 Marvin 26.1 7 2026-09-22 +CPD-17191 InChI InChI=1S/C59H84N2O17/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-23-46(76-58-55(71)53(61)54(70)39(4)75-58)33-50-52(57(72)73)49(68)35-59(74,78-50)28-18-22-42(62)20-17-21-43(63)30-44(64)31-45(65)32-51(69)77-56(36)38(3)29-37(2)47(66)34-48(67)40-24-26-41(60)27-25-40/h5-16,19,23-27,36-39,42,44,46-47,49-50,52-56,58,62,64,66,68,70-71,74H,17-18,20-22,28-35,60-61H2,1-4H3,(H,72,73)/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,23-16+/t36?,37?,38?,39-,42?,44?,46?,47?,49?,50?,52?,53+,54-,55+,56?,58?,59?/m1/s1 C59H84N2O17 0 Marvin 26.1 7 2026-09-22 +CPD-17191 InChIKey BLAWZADIXIZGSS-JSPLIQRGSA-N Marvin 26.1 7 2026-09-22 +CPD-17192 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17192 InChI InChI=1S/C28H39NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,16,20-23,29-32H,9-15H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H39NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17192 InChIKey WJKJBBVBVFTCQK-KYYKPQATSA-N Marvin 26.1 7 2026-09-22 +CPD-17193 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO12 0 Marvin 26.1 7 2026-09-22 +CPD-17193 InChI InChI=1S/C53H75NO12/c1-36-19-15-13-11-9-7-5-6-8-10-12-14-16-20-44(57)31-50-39(4)49(62)35-53(64,66-50)34-46(59)30-43(56)23-17-21-42(55)22-18-24-45(58)32-51(63)65-52(36)38(3)29-37(2)47(60)33-48(61)40-25-27-41(54)28-26-40/h5-16,19-20,25-28,36-39,43-44,46-47,49-50,52,56-57,59-60,62,64H,17-18,21-24,29-35,54H2,1-4H3/b6-5+,9-7+,10-8+,13-11+,14-12+,19-15+,20-16+ C53H75NO12 0 Marvin 26.1 7 2026-09-22 +CPD-17193 InChIKey VZYPUEFMSNXJKB-FHYPROHVSA-N Marvin 26.1 7 2026-09-22 +CPD-17194 SMILE CC(C)(O)[C@@H]1C[C@@H](O)[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C28H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17194 InChI InChI=1S/C28H37NO4/c1-25(2,32)23-14-21(31)28(15-30)20-10-9-16-13-18-17-7-5-6-8-19(17)29-24(18)27(16,4)26(20,3)12-11-22(28)33-23/h5-8,15-16,20-23,29,31-32H,9-14H2,1-4H3/t16-,20+,21+,22-,23-,26-,27+,28+/m0/s1 C28H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17194 InChIKey BKWWGNDKMSPYIS-KYYKPQATSA-N Marvin 26.1 7 2026-09-22 +CPD-17195 SMILE CC(C)(O)[C@@H]1CC2OC22[C@H](CC[C@@]3(C)C2CC[C@H]2Cc4c([nH]c5ccccc45)[C@]32C)O1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17195 InChI InChI=1S/C27H35NO3/c1-24(2,29)21-14-22-27(31-22)19-10-9-15-13-17-16-7-5-6-8-18(16)28-23(17)26(15,4)25(19,3)12-11-20(27)30-21/h5-8,15,19-22,28-29H,9-14H2,1-4H3/t15-,19?,20-,21-,22?,25-,26+,27?/m0/s1 C27H35NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17195 InChIKey ZUYOYPXENZYYBN-DAJHMGNKSA-N Marvin 26.1 7 2026-09-22 +CPD-17196 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C27H35NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17196 InChI InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19?,21-,22?,24+,25+,26-,27?/m0/s1 C27H35NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17196 InChIKey AKOANWZRKXOJTC-ZXERXDGWSA-N Marvin 26.1 7 2026-09-22 +CPD-17197 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccccc54)CC[C@@]3(O)C22OC2C1O C32H43NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17197 InChI InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H43NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17197 InChIKey GLVMTITYOKYZRQ-JZKQHWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-17198 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccccc65)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C32H41NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17198 InChI InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23?,24?,26-,27?,29+,30+,31-,32?/m0/s1 C32H41NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17198 InChIKey WUOATFFODCBZBE-PJQDGAQASA-N Marvin 26.1 7 2026-09-22 +CPD-17199 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C(O)[C@H](O[C@H]7CC[C@]5(C)[C@@]34C)C(C)(C)O)c2c1CC=C(C)C C37H51NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17199 InChI InChI=1S/C37H51NO5/c1-20(2)9-11-22-12-14-26-28(24(22)13-10-21(3)4)25-19-23-15-18-36(41)34(7,35(23,8)30(25)38-26)17-16-27-37(36)32(43-37)29(39)31(42-27)33(5,6)40/h9-10,12,14,23,27,29,31-32,38-41H,11,13,15-19H2,1-8H3/t23-,27-,29?,31-,32?,34+,35+,36-,37?/m0/s1 C37H51NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17199 InChIKey HLCKUKPXCBHDAV-UYJLGJPISA-N Marvin 26.1 7 2026-09-22 +CPD-17200 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc(CC=C(C)C)c(CC=C(C)C)c54)CC[C@@]3(O)C22OC2C1O C42H59NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17200 InChI InChI=1S/C42H59NO5/c1-24(2)11-13-27-14-16-31-33(29(27)15-12-25(3)4)30-23-28-17-21-41(45)39(9,40(28,10)35(30)43-31)20-18-32-42(41)37(48-42)34(44)36(47-32)38(7,8)46-22-19-26(5)6/h11-12,14,16,19,28,32,34,36-37,43-45H,13,15,17-18,20-23H2,1-10H3/t28-,32-,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H59NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17200 InChIKey UGMIZDAXWBVEKZ-YXRIEBEFSA-N Marvin 26.1 7 2026-09-22 +CPD-17201 SMILE CC(C)=CCc1ccc2[nH]c3c(C[C@@H]4CC[C@@]5(O)C67OC6C6OC(OC(C)(C)[C@H]6O[C@H]7CC[C@]5(C)[C@@]34C)C=C(C)C)c2c1CC=C(C)C C42H57NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17201 InChI InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32?,34?,36-,37?,39+,40+,41-,42?/m0/s1 C42H57NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17201 InChIKey HXQRMKPANJZAHF-BJSYFTKBSA-N Marvin 26.1 7 2026-09-22 +CPD-17202 SMILE CC(C)=CC1OC2C3OC33[C@H](CC[C@]4(C)[C@]5(C)[C@H](Cc6c5[nH]c5ccc7C(=O)C8C(Cc7c65)C(C)(C)OC8(C)C)CC[C@@]34O)O[C@@H]2C(C)(C)O1 C42H55NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17202 InChI InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25?,27-,28?,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H55NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17202 InChIKey HGBZMCXKHKZYBF-SAQYREPDSA-N Marvin 26.1 7 2026-09-22 +CPD-17203 SMILE CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C42H57NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17203 InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26?,28-,30?,32?,34-,35?,39+,40+,41-,42?/m0/s1 C42H57NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17203 InChIKey XERCMAQJPCQQAO-ZQTVSYDPSA-N Marvin 26.1 7 2026-09-22 +CPD-17204 SMILE CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@]4(C)[C@H](Cc5c4[nH]c4ccc6C(=O)C7C(Cc6c54)C(C)(C)OC7(C)C)CC[C@@]3(O)C22OC2C1O C37H49NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17204 InChI InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21?,23-,25?,27?,29-,30?,34+,35+,36-,37?/m0/s1 C37H49NO7 0 Marvin 26.1 7 2026-09-22 +CPD-17204 InChIKey GIHSQRKLXKCZNX-KDOSGZHQSA-N Marvin 26.1 7 2026-09-22 +CPD-17205 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C(=O)[C@@H]1O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17205 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-8,10-11,14-15,22-23,25-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17205 InChIKey FFRKAVZDPAWNRO-RFJYTXHLSA-L Marvin 26.1 7 2026-09-22 +CPD-17206 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H]([NH3+])[C@@H]1O C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-17206 InChI InChI=1S/C16H25N6O14P2/c1-4-8(23)6(17)10(25)15(33-4)35-38(30,31)36-37(28,29)32-2-5-9(24)11(26)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6+,8-,9-,10+,11-,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-17206 InChIKey YJVSEZIBAAFDES-GCLYWQDASA-M Marvin 26.1 7 2026-09-22 +CPD-17207 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-17207 InChI InChI=1S/C53H73NO15/c1-34-17-14-12-10-8-6-4-5-7-9-11-13-15-18-40(56)29-48-50(52(65)66)47(63)33-53(67,69-48)32-44(60)28-43(59)27-42(58)26-39(55)19-16-20-41(57)30-49(64)68-51(34)36(3)25-35(2)45(61)31-46(62)37-21-23-38(54)24-22-37/h4-15,17-18,21-24,34-36,40,42-45,47-48,50-51,56,58-61,63,67H,16,19-20,25-33,54H2,1-3H3,(H,65,66)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,17-14+,18-15+ C53H72NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-17207 InChIKey GYOIPHVRAVLBPP-WTLIXQLZSA-M Marvin 26.1 7 2026-09-22 +CPD-17208 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(CO)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H75NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17208 InChI InChI=1S/C53H75NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,36-38,42-43,45-47,49-50,52,55,57-58,60-61,63,65H,16-17,20-23,28-35,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H75NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17208 InChIKey SNTZHUBNBOWDSY-YERMFOBOSA-N Marvin 26.1 7 2026-09-22 +CPD-17209 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C=O)C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C(O)CC(=O)c1ccc(N)cc1 C53H73NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17209 InChI InChI=1S/C53H73NO13/c1-36-18-14-12-10-8-6-4-5-7-9-11-13-15-19-43(58)30-50-46(35-55)49(63)34-53(65,67-50)33-45(60)29-42(57)22-16-20-41(56)21-17-23-44(59)31-51(64)66-52(36)38(3)28-37(2)47(61)32-48(62)39-24-26-40(54)27-25-39/h4-15,18-19,24-27,35-38,42-43,45-47,49-50,52,57-58,60-61,63,65H,16-17,20-23,28-34,54H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H73NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17209 InChIKey ADKZMEDCBQEYIF-YERMFOBOSA-N Marvin 26.1 7 2026-09-22 +CPD-17210 SMILE CC(CC(C)C1OC(=O)CC(=O)CCCC(=O)CCCC(O)CC(O)CC2(O)CC(O)C(C(CC(O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C53H72NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-17210 InChI InChI=1S/C53H73NO14/c1-35-18-14-12-10-8-6-4-5-7-9-11-13-15-19-42(57)30-48-50(52(64)65)47(62)34-53(66,68-48)33-44(59)29-41(56)22-16-20-40(55)21-17-23-43(58)31-49(63)67-51(35)37(3)28-36(2)45(60)32-46(61)38-24-26-39(54)27-25-38/h4-15,18-19,24-27,35-37,41-42,44-45,47-48,50-51,56-57,59-60,62,66H,16-17,20-23,28-34,54H2,1-3H3,(H,64,65)/p-1/b5-4+,8-6+,9-7+,12-10+,13-11+,18-14+,19-15+ C53H72NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-17210 InChIKey ITSANPHVODIHLR-YERMFOBOSA-M Marvin 26.1 7 2026-09-22 +CPD-17211 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H73NO17 0 Marvin 26.1 7 2026-09-22 +CPD-17211 InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H73NO17 0 Marvin 26.1 7 2026-09-22 +CPD-17211 InChIKey APKFDSVGJQXUKY-INPOYWNPSA-N Marvin 26.1 7 2026-09-22 +CPD-17212 SMILE C[C@H]1O[C@@H](O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\CCC=C\C=C\C=CC=C2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C47H75NO17 0 Marvin 26.1 7 2026-09-22 +CPD-17212 InChI InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 C47H75NO17 0 Marvin 26.1 7 2026-09-22 +CPD-17212 InChIKey VQOXZBDYSJBXMA-NQTDYLQESA-N Marvin 26.1 7 2026-09-22 +CPD-17213 SMILE C[C@H]1OC(O[C@@H]2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C([O-])=O)C[C@@H](O)C[C@H]3O[C@@H]3\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C\2)[C@@H](O)[C@@H]([NH3+])[C@@H]1O C33H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17213 InChI InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32?,33-/m1/s1 C33H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-17213 InChIKey NCXMLFZGDNKEPB-BQGNJOPGSA-N Marvin 26.1 7 2026-09-22 +CPD-17214 SMILE C[C@H]1O[C@H](O)[C@@H](O)C(=O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-17214 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-3,5-7,9-10H,1H3/t2-,3-,5+,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-17214 InChIKey FYGMFKJSVRUFSQ-DKRDYVQOSA-N Marvin 26.1 7 2026-09-22 +CPD-17216 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C30H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-17216 InChI InChI=1S/C30H40O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1 C30H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-17216 InChIKey AVPAEFHIEZLSLZ-QCPGYTKSSA-N Marvin 26.1 7 2026-09-22 +CPD-1722 SMILE CC(C)[C@@H]1CCC(C)=C2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-1722 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9-10,13,15H,5-8H2,1-4H3/t13-,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-1722 InChIKey FUCYIEXQVQJBKY-ZFWWWQNUSA-N Marvin 26.1 7 2026-09-22 +CPD-17221 SMILE [Hg++].CC([O-])=O.CC([O-])=O C4H6HgO4 0 Marvin 26.1 7 2026-09-22 +CPD-17221 InChI InChI=1S/2C2H4O2.Hg/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2 C4H6HgO4 0 Marvin 26.1 7 2026-09-22 +CPD-17221 InChIKey BRMYZIKAHFEUFJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-17222 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17222 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17222 InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-22 +CPD-17223 SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17223 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17223 InChIKey IGJXAXFFKKRFKU-NDGVYKEISA-K Marvin 26.1 7 2026-09-22 +CPD-17225 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17225 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17225 InChIKey TXDMUDAXGMSXPS-LEMNHUOGSA-K Marvin 26.1 7 2026-09-22 +CPD-17226 SMILE CCC1=C(C)\C(=C/C2=[NH+]/C(=C\c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17226 InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13+,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17226 InChIKey TXDMUDAXGMSXPS-STWNLGFLSA-K Marvin 26.1 7 2026-09-22 +CPD-17227 SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17227 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,35H,1,8-12H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13-,27-14-,28-15- C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17227 InChIKey COSIETSICFTIJT-BBROENKCSA-K Marvin 26.1 7 2026-09-22 +CPD-17228 SMILE C(=C1\C=CC(\C=C2/C=CC=[NH+]2)=N1)\C1=N\C(=C\c2ccc[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-22 +CPD-17228 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,20H/p+1/b15-12+,16-11+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-22 +CPD-17228 InChIKey CMSRNSXLYBWBIT-LBNFUZKXSA-O Marvin 26.1 7 2026-09-22 +CPD-17229 SMILE C(=C1\C=CC=N1)\C1=N\C(=C\c2ccc(\C=C3/C=CC=[NH+]3)[nH]2)\C=C1 C19H15N4 1 Marvin 26.1 7 2026-09-22 +CPD-17229 InChI InChI=1S/C19H14N4/c1-3-14(20-9-1)11-16-5-7-18(22-16)13-19-8-6-17(23-19)12-15-4-2-10-21-15/h1-13,22H/p+1/b14-11+,15-12+,19-13+ C19H15N4 1 Marvin 26.1 7 2026-09-22 +CPD-17229 InChIKey PPRBOEHFGAHFGC-XPFFCHIZSA-O Marvin 26.1 7 2026-09-22 +CPD-17231 SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +CPD-17231 InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25?,26-,27-/m0/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +CPD-17231 InChIKey RGBIJPWAWLXPOC-NBAFEDJBSA-E Marvin 26.1 7 2026-09-22 +CPD-17232 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C30H33N5O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17232 InChI InChI=1S/C30H39N5O12/c31-22(28(40)41)5-8-26(38)34-24(30(44)45)7-10-27(39)35-23(29(42)43)6-9-25(37)33-12-11-18-1-3-20(4-2-18)46-15-19-13-21(47-16-19)14-32-17-36/h1-4,13,16-17,22-24H,5-12,14-15,31H2,(H,32,36)(H,33,37)(H,34,38)(H,35,39)(H,40,41)(H,42,43)(H,44,45)/p-6/t22-,23-,24-/m0/s1 C30H33N5O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17232 InChIKey ZWLGIEIJZFQVEE-HJOGWXRNSA-H Marvin 26.1 7 2026-09-22 +CPD-17233 SMILE OC(CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O C35H35N4O17 -9 Marvin 26.1 7 2026-09-22 +CPD-17233 InChI InChI=1S/C35H44N4O17/c40-18-36-15-22-13-20(17-56-22)16-55-21-3-1-19(2-4-21)11-12-37-28(42)8-6-25(34(51)52)38-29(43)9-7-26(35(53)54)39-31(46)27(41)14-24(33(49)50)23(32(47)48)5-10-30(44)45/h1-4,13,17-18,23-27,41H,5-12,14-16H2,(H,36,40)(H,37,42)(H,38,43)(H,39,46)(H,44,45)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t23?,24?,25-,26-,27?/m0/s1 C35H35N4O17 -9 Marvin 26.1 7 2026-09-22 +CPD-17233 InChIKey BEVXIJGKYBFTMB-WTMZWYFGSA-E Marvin 26.1 7 2026-09-22 +CPD-17234 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C50H54N9O24 -13 Marvin 26.1 7 2026-09-22 +CPD-17234 InChI InChI=1S/C50H67N9O24/c51-30(44(68)69)5-12-38(62)54-32(46(72)73)7-14-40(64)56-34(48(76)77)9-16-42(66)58-36(50(80)81)11-18-43(67)59-35(49(78)79)10-17-41(65)57-33(47(74)75)8-15-39(63)55-31(45(70)71)6-13-37(61)53-20-19-26-1-3-28(4-2-26)82-23-27-21-29(83-24-27)22-52-25-60/h1-4,21,24-25,30-36H,5-20,22-23,51H2,(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)/p-13/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C50H54N9O24 -13 Marvin 26.1 7 2026-09-22 +CPD-17234 InChIKey GZQWHHRGCLALAY-QJCLFNHPSA-A Marvin 26.1 7 2026-09-22 +CPD-17235 SMILE OC(CC([O-])=NC(CC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(O)=N[C@@H](CCC([O-])=NCCc1ccc(OCc2coc(CN=C[O-])c2)cc1)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C53H53N9O28 -16 Marvin 26.1 7 2026-09-22 +CPD-17235 InChI InChI=1S/C53H69N9O28/c63-25-54-22-29-19-27(24-90-29)23-89-28-3-1-26(2-4-28)17-18-55-38(65)11-5-30(47(75)76)56-39(66)12-6-31(48(77)78)57-40(67)14-8-33(50(81)82)60-43(70)20-36(53(87)88)61-44(71)21-37(64)46(74)62-35(52(85)86)9-15-42(69)58-32(49(79)80)7-13-41(68)59-34(51(83)84)10-16-45(72)73/h1-4,19,24-25,30-37,64H,5-18,20-23H2,(H,54,63)(H,55,65)(H,56,66)(H,57,67)(H,58,69)(H,59,68)(H,60,70)(H,61,71)(H,62,74)(H,72,73)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)/p-16/t30-,31-,32-,33-,34-,35-,36?,37?/m0/s1 C53H53N9O28 -16 Marvin 26.1 7 2026-09-22 +CPD-17235 InChIKey PNNHRVWCKDDJLX-APFVMPIYSA-A Marvin 26.1 7 2026-09-22 +CPD-17236 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CCC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-22 +CPD-17236 InChI InChI=1S/C36H46N4O16/c1-20(41)38-17-24-16-22(19-56-24)18-55-23-4-2-21(3-5-23)14-15-37-29(42)11-8-27(35(51)52)40-31(44)12-9-28(36(53)54)39-30(43)10-6-25(33(47)48)26(34(49)50)7-13-32(45)46/h2-5,16,19,25-28H,6-15,17-18H2,1H3,(H,37,42)(H,38,41)(H,39,43)(H,40,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/p-9/t25?,26?,27-,28-/m0/s1 C36H37N4O16 -9 Marvin 26.1 7 2026-09-22 +CPD-17236 InChIKey ASTJCCRNJOCUJI-PAIGMYNKSA-E Marvin 26.1 7 2026-09-22 +CPD-17237 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17237 InChI InChI=1S/C31H41N5O12/c1-18(37)34-15-22-14-20(17-48-22)16-47-21-4-2-19(3-5-21)12-13-33-26(38)10-7-24(30(43)44)36-28(40)11-8-25(31(45)46)35-27(39)9-6-23(32)29(41)42/h2-5,14,17,23-25H,6-13,15-16,32H2,1H3,(H,33,38)(H,34,37)(H,35,39)(H,36,40)(H,41,42)(H,43,44)(H,45,46)/p-6/t23-,24-,25-/m0/s1 C31H35N5O12 -6 Marvin 26.1 7 2026-09-22 +CPD-17237 InChIKey HCMTXGFCWLRSJY-SDHOMARFSA-H Marvin 26.1 7 2026-09-22 +CPD-17238 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])C(O)CC(C(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-22 +CPD-17238 InChI InChI=1S/C36H46N4O17/c1-19(41)38-16-23-14-21(18-57-23)17-56-22-4-2-20(3-5-22)12-13-37-29(43)9-7-26(35(52)53)39-30(44)10-8-27(36(54)55)40-32(47)28(42)15-25(34(50)51)24(33(48)49)6-11-31(45)46/h2-5,14,18,24-28,42H,6-13,15-17H2,1H3,(H,37,43)(H,38,41)(H,39,44)(H,40,47)(H,45,46)(H,48,49)(H,50,51)(H,52,53)(H,54,55)/p-9/t24?,25?,26-,27-,28?/m0/s1 C36H37N4O17 -9 Marvin 26.1 7 2026-09-22 +CPD-17238 InChIKey XJOKLEPARBSMPC-FPVXPQNKSA-E Marvin 26.1 7 2026-09-22 +CPD-17239 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-22 +CPD-17239 InChI InChI=1S/C51H69N9O24/c1-26(61)54-23-30-22-28(25-84-30)24-83-29-4-2-27(3-5-29)20-21-53-38(62)14-7-32(46(71)72)56-40(64)16-9-34(48(75)76)58-42(66)18-11-36(50(79)80)60-44(68)19-12-37(51(81)82)59-43(67)17-10-35(49(77)78)57-41(65)15-8-33(47(73)74)55-39(63)13-6-31(52)45(69)70/h2-5,22,25,31-37H,6-21,23-24,52H2,1H3,(H,53,62)(H,54,61)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/p-13/t31-,32-,33-,34-,35-,36-,37-/m0/s1 C51H56N9O24 -13 Marvin 26.1 7 2026-09-22 +CPD-17239 InChIKey MNOMLKGWXWMGMH-PEAOEFARSA-A Marvin 26.1 7 2026-09-22 +CPD-17240 SMILE CC([O-])=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC(N=C([O-])CC(O)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-22 +CPD-17240 InChI InChI=1S/C54H71N9O28/c1-26(64)56-23-30-20-28(25-91-30)24-90-29-4-2-27(3-5-29)18-19-55-39(66)12-6-31(48(76)77)57-40(67)13-7-32(49(78)79)58-41(68)15-9-34(51(82)83)61-44(71)21-37(54(88)89)62-45(72)22-38(65)47(75)63-36(53(86)87)10-16-43(70)59-33(50(80)81)8-14-42(69)60-35(52(84)85)11-17-46(73)74/h2-5,20,25,31-38,65H,6-19,21-24H2,1H3,(H,55,66)(H,56,64)(H,57,67)(H,58,68)(H,59,70)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,73,74)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)/p-17/t31-,32-,33-,34-,35-,36-,37?,38?/m0/s1 C54H54N9O28 -17 Marvin 26.1 7 2026-09-22 +CPD-17240 InChIKey IQNQHVCBNDLPPP-TZZWSZTESA-A Marvin 26.1 7 2026-09-22 +CPD-17241 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-22 +CPD-17241 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-22 +CPD-17241 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +CPD-17242 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=O C19H22N3O12P -2 Marvin 26.1 7 2026-09-22 +CPD-17242 InChI InChI=1S/C19H24N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-3,5,8,13-15,23-26H,4,6-7H2,1H3,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t8-,13-,14+,15-/m0/s1 C19H22N3O12P -2 Marvin 26.1 7 2026-09-22 +CPD-17242 InChIKey WURYRBDSLRFOSU-GQPBWUKJSA-L Marvin 26.1 7 2026-09-22 +CPD-17245 SMILE CSC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-17245 InChI InChI=1S/C25H42N7O18P3S2/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)54-3)10-47-53(44,45)50-52(42,43)46-9-13-19(49-51(39,40)41)18(36)24(48-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,15?,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S2 -5 Marvin 26.1 7 2026-09-22 +CPD-17245 InChIKey AQFMEWZPKSMDQK-HRPHHVHRSA-I Marvin 26.1 7 2026-09-22 +CPD-17257 SMILE CCCCCC\C=C\CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17257 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7+ C18H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17257 InChIKey UWHZIFQPPBDJPM-BQYQJAHWSA-M Marvin 26.1 7 2026-09-22 +CPD-17259 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC=O C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17259 InChI InChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t13-,17-,18-,19+,23-/m1/s1 C24H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17259 InChIKey NMEYBPUHJHMRHU-IEXPHMLFSA-I Marvin 26.1 7 2026-09-22 +CPD-17260 SMILE [O-]C(=O)CC(C([O-])=O)S([O-])=O C4H3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-17260 InChI InChI=1S/C4H6O6S/c5-3(6)1-2(4(7)8)11(9)10/h2H,1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-17260 InChIKey MJRPJEOIZLZATH-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-17261 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C22H36N2O16 -2 Marvin 26.1 7 2026-09-22 +CPD-17261 InChI InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/p-2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,20?,21+,22+/m1/s1 C22H36N2O16 -2 Marvin 26.1 7 2026-09-22 +CPD-17261 InChIKey OCPQLCXSCTTXMX-WODXAAMMSA-L Marvin 26.1 7 2026-09-22 +CPD-17262 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17262 InChI InChI=1S/C41H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-28,30,34-36,40,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t30-,34-,35-,36+,40-/m1/s1 C41H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17262 InChIKey VVLBCJHQULSXJN-QWOXCLFSSA-I Marvin 26.1 7 2026-09-22 +CPD-17263 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17263 InChI InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,8-9,11-12,14-15,27-30,34-36,40,49,52-53H,4,7,10,13,16-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,9-8-,12-11-,15-14-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17263 InChIKey PCGPHLMAAZKQFQ-DZWSBZNUSA-I Marvin 26.1 7 2026-09-22 +CPD-17264 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17264 InChI 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InChI InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+ C41H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-17302 InChIKey VOXGPKABGLVWPB-XBIRMVLJSA-N Marvin 26.1 7 2026-09-22 +CPD-17304 SMILE COC(C)(C)CCC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C C41H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-17304 InChI InChI=1S/C41H54O2/c1-31(19-14-21-33(3)23-16-24-36(6)40(42)29-30-41(9,10)43-11)17-12-13-18-32(2)20-15-22-34(4)25-27-39-28-26-35(5)37(7)38(39)8/h12-28H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,23-16+,27-25+,31-17+,32-18+,33-21+,34-22+,36-24+ C41H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-17304 InChIKey FSQZIFSGNDUYRQ-TYKRLFMMSA-N Marvin 26.1 7 2026-09-22 +CPD-17307 SMILE COC(C)(C)CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC C42H62O3 0 Marvin 26.1 7 2026-09-22 +CPD-17307 InChI InChI=1S/C42H62O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-16,18,20-25,27-29,31-32H,17,19,26,30,33H2,1-12H3/b14-13+,22-15+,23-16+,27-18+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+ C42H62O3 0 Marvin 26.1 7 2026-09-22 +CPD-17307 InChIKey DUHDYFGXWSZKKS-HHIGAVIFSA-N Marvin 26.1 7 2026-09-22 +CPD-17308 SMILE COC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCCC(C)(C)O C41H60O3 0 Marvin 26.1 7 2026-09-22 +CPD-17308 InChI InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+ C41H60O3 0 Marvin 26.1 7 2026-09-22 +CPD-17308 InChIKey RUIGAJAIJJUKFM-PZWPVEARSA-N Marvin 26.1 7 2026-09-22 +CPD-17309 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-17309 InChI InChI=1S/C40H56O/c1-32(20-13-22-34(3)23-14-24-35(4)26-16-31-40(9,10)41)18-11-12-19-33(2)21-15-25-36(5)28-29-38-37(6)27-17-30-39(38,7)8/h11-16,18-26,28-29,41H,17,27,30-31H2,1-10H3/b12-11+,20-13+,21-15+,23-14+,26-16+,29-28+,32-18+,33-19+,34-22+,35-24+,36-25+ C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-17309 InChIKey JLURGIFQNZBRAB-CJXMTMHDSA-N Marvin 26.1 7 2026-09-22 +CPD-17310 SMILE CCCCCCCCCCCCCC\C=C/CCCC([O-])=O C20H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17310 InChI InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h15-16H,2-14,17-19H2,1H3,(H,21,22)/p-1/b16-15- C20H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17310 InChIKey FPAQLJHSZVFKES-NXVVXOECSA-M Marvin 26.1 7 2026-09-22 +CPD-17311 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCc1ccc(C)c(C)c1C C40H74 0 Marvin 26.1 7 2026-09-22 +CPD-17311 InChI InChI=1S/C40H74/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-29-40-30-28-37(8)38(9)39(40)10/h28,30-36H,11-27,29H2,1-10H3 C40H74 0 Marvin 26.1 7 2026-09-22 +CPD-17311 InChIKey SRAMWFMBIKLRNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17312 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17312 InChI InChI=1S/C43H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4,7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17312 InChIKey MENFZXMQSYYVRK-CRCGJGBYSA-I Marvin 26.1 7 2026-09-22 +CPD-17313 SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17313 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h12-13,24-26,30-32,36,47-48H,4-11,14-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b13-12-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17313 InChIKey PVZUHJMOMJKUEF-HATLACBZSA-I Marvin 26.1 7 2026-09-22 +CPD-17314 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH2+]C)OC(=O)CCCCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-17314 InChI InChI=1S/C38H76NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36,39H,4-35H2,1-3H3,(H,42,43)/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-17314 InChIKey QSBINWBNXWAVAK-PSXMRANNSA-N Marvin 26.1 7 2026-09-22 +CPD-17315 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH+](C)C)OC(=O)CCCCCCCCCCCCCCC C39H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-17315 InChI InChI=1S/C39H78NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3)4)48-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37H,5-36H2,1-4H3,(H,43,44)/t37-/m1/s1 C39H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-17315 InChIKey SKWDCOTXHWCSGS-DIPNUNPCSA-N Marvin 26.1 7 2026-09-22 +CPD-17316 SMILE Cc1c(C)c(C([O-])=O)c(O)c(C)c1O C10H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17316 InChI InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)/p-1 C10H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17316 InChIKey NZGSNQJCTOMELT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17317 SMILE Cc1c2COC(=O)c2c(O)c(C)c1O C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17317 InChI InChI=1S/C10H10O4/c1-4-6-3-14-10(13)7(6)9(12)5(2)8(4)11/h11-12H,3H2,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-17317 InChIKey OXMQYBQLAILBAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17318 SMILE Cc1c(O)c(C)c(CO)c(C([O-])=O)c1O C10H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17318 InChI InChI=1S/C10H12O5/c1-4-6(3-11)7(10(14)15)9(13)5(2)8(4)12/h11-13H,3H2,1-2H3,(H,14,15)/p-1 C10H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17318 InChIKey WDDYGGTZWBBVIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17319 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C39H73O8P -2 Marvin 26.1 7 2026-09-22 +CPD-17319 InChI InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37H,3-17,19,21-36H2,1-2H3,(H2,42,43,44)/p-2/b20-18-/t37-/m1/s1 C39H73O8P -2 Marvin 26.1 7 2026-09-22 +CPD-17319 InChIKey HHMKVXGZZUOMHM-XZRWTQCASA-L Marvin 26.1 7 2026-09-22 +CPD-17320 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17320 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,10-9- C20H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17320 InChIKey AHANXAKGNAKFSK-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +CPD-17321 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17321 InChI InChI=1S/C25H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-25(6)20-15-29-24(28)21(20)22(26)19(5)23(25)27/h9,11,13,26H,7-8,10,12,14-15H2,1-6H3/p-1/b17-11+,18-13+/t25-/m1/s1 C25H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17321 InChIKey YRKOMSPAXUNNRG-CYIFYSEMSA-M Marvin 26.1 7 2026-09-22 +CPD-17322 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([O-])=O C22H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17322 InChI InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15- C22H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17322 InChIKey TWSWSIQAPQLDBP-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +CPD-17323 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17323 InChI InChI=1S/C43H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4-7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17323 InChIKey LVXQCHCSSLFKLO-KPOVBLHLSA-I Marvin 26.1 7 2026-09-22 +CPD-17324 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17324 InChI InChI=1S/C43H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-30,32,36-38,42,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17324 InChIKey VMAJWSSWCPBIJY-KPOVBLHLSA-I Marvin 26.1 7 2026-09-22 +CPD-17325 SMILE C\C(CC\C=C(/C)CC[C@@H]1OC1(C)C)=C/C[C@]1(C)C2=C(C(=O)OC2)C([O-])=C(C)C1=O C25H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17325 InChI InChI=1S/C25H34O5/c1-15(10-11-19-24(4,5)30-19)8-7-9-16(2)12-13-25(6)18-14-29-23(28)20(18)21(26)17(3)22(25)27/h8,12,19,26H,7,9-11,13-14H2,1-6H3/p-1/b15-8+,16-12+/t19-,25+/m0/s1 C25H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17325 InChIKey LMEWWPPVVWLMGE-AWVRYUGRSA-M Marvin 26.1 7 2026-09-22 +CPD-17326 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17326 InChI InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b7-6-,10-9-,13-12-,16-15- C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17326 InChIKey MMJZTSLHOIGZPU-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +CPD-17328 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17328 InChI InChI=1S/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17328 InChIKey OKOXEYTYHDPTEW-GJYKHRJNSA-I Marvin 26.1 7 2026-09-22 +CPD-17329 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17329 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17329 InChIKey WSALICWLARPULC-GJYKHRJNSA-I Marvin 26.1 7 2026-09-22 +CPD-17330 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C24H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17330 InChI InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-23H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C24H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17330 InChIKey NPTIBOCVSPURCS-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +CPD-17331 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17331 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17331 InChIKey BNAMTMVBOVNNSH-AFQBPCMKSA-I Marvin 26.1 7 2026-09-22 +CPD-17332 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17332 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17332 InChIKey UQPANOGFYCZRAV-AFQBPCMKSA-I Marvin 26.1 7 2026-09-22 +CPD-17333 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H34O5 0 Marvin 26.1 7 2026-09-22 +CPD-17333 InChI InChI=1S/C25H34O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-17,26H,7-12H2,1-6H3/t15-,16-,17-,23-,24+,25-/m0/s1 C25H34O5 0 Marvin 26.1 7 2026-09-22 +CPD-17333 InChIKey AUWOMZBOFHKYQZ-CEMIOJIYSA-N Marvin 26.1 7 2026-09-22 +CPD-17334 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-17334 InChI InChI=1S/C25H32O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h15-16H,7-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-17334 InChIKey CALHDWXNCZWYDF-UVHKRSBMSA-N Marvin 26.1 7 2026-09-22 +CPD-17335 SMILE CC1=C2O[C@@]3(C)CC[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@@H]3C[C@]2(C)C2=C(C(=O)OC2)C1=O C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17335 InChI InChI=1S/C25H30O5/c1-13-19(27)18-14(12-29-21(18)28)24(5)11-16-23(4)9-8-17(26)22(2,3)15(23)7-10-25(16,6)30-20(13)24/h8-9,15-16H,7,10-12H2,1-6H3/t15-,16-,23-,24+,25-/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17335 InChIKey ZKKBNTCAKNMLLQ-UVHKRSBMSA-N Marvin 26.1 7 2026-09-22 +CPD-17336 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@H]5C(C)(C)C(=O)C=C[C@]35C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17336 InChI InChI=1S/C25H30O5/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(20)26/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17336 InChIKey PIZDGYFPLPPVBP-YXJHAZOQSA-N Marvin 26.1 7 2026-09-22 +CPD-17337 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C(=O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-17337 InChI InChI=1S/C25H30O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16H,6,9-12H2,1-5H3/t13-,14-,16+,21-,22-,23?,24-,25+/m0/s1 C25H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-17337 InChIKey MLOIPFPOSFHITC-YXJHAZOQSA-N Marvin 26.1 7 2026-09-22 +CPD-17338 SMILE CN1C(CCCNC(N)=[NH2+])=Cn2cccc2C1=O C12H18N5O 1 Marvin 26.1 7 2026-09-22 +CPD-17338 InChI InChI=1S/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1 C12H18N5O 1 Marvin 26.1 7 2026-09-22 +CPD-17338 InChIKey GQWWGRUJOCIUKI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-17339 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)([C@H](O)[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O6 0 Marvin 26.1 7 2026-09-22 +CPD-17339 InChI InChI=1S/C25H32O6/c1-20(2)13-6-9-24-11-22(4)17(27)16-18(28)30-12-25(16,24)23(5,19(22)29)10-14(24)21(13,3)8-7-15(26)31-20/h7-8,13-14,16-17,27H,6,9-12H2,1-5H3/t13-,14-,16+,17+,21-,22-,23?,24-,25+/m0/s1 C25H32O6 0 Marvin 26.1 7 2026-09-22 +CPD-17339 InChIKey SJSNDUDHAXBERS-YGJGUBMVSA-N Marvin 26.1 7 2026-09-22 +CPD-17340 SMILE CC(=O)O[C@@H]1[C@@H]2C(=O)OC[C@]22[C@]3(C)C[C@@H]4[C@]2(CC[C@@H]2[C@]4(C)C=CC(=O)OC2(C)C)C[C@]1(C)C3=O C27H34O7 0 Marvin 26.1 7 2026-09-22 +CPD-17340 InChI InChI=1S/C27H34O7/c1-14(28)33-19-18-20(30)32-13-27(18)25(6)11-16-23(4)9-8-17(29)34-22(2,3)15(23)7-10-26(16,27)12-24(19,5)21(25)31/h8-9,15-16,18-19H,7,10-13H2,1-6H3/t15-,16-,18+,19+,23-,24-,25?,26-,27+/m0/s1 C27H34O7 0 Marvin 26.1 7 2026-09-22 +CPD-17340 InChIKey YSZFXAVEXUBSAP-TWKMXCIFSA-N Marvin 26.1 7 2026-09-22 +CPD-17341 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C=C3C(=O)OC[C@@]143)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17341 InChI InChI=1S/C25H30O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23?,24-,25+/m0/s1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17341 InChIKey KGCUDIJFRQOVLG-BPWVRQRASA-N Marvin 26.1 7 2026-09-22 +CPD-17342 SMILE C[C@]12C[C@@H]3[C@]4(CC[C@@H]5[C@]3(C)C=CC(=O)OC5(C)C)C[C@@](C)(C[C@@H]3C(=O)OC[C@@]143)C2=O C25H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-17342 InChI InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23?,24+,25-/m1/s1 C25H32O5 0 Marvin 26.1 7 2026-09-22 +CPD-17342 InChIKey UOLOMGXHYRADOZ-GGIMONEUSA-N Marvin 26.1 7 2026-09-22 +CPD-17343 SMILE C[C@@]12C[C@@H]3C(=O)OC[C@]33C(=C)[C@H]([C@@H]4[C@]3(CC[C@@H]3[C@]4(C)C=CC(=O)OC3(C)C)C1)C2=O C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17343 InChI InChI=1S/C25H30O5/c1-13-17-18-23(5)8-7-16(26)30-21(2,3)15(23)6-9-24(18)11-22(4,19(17)27)10-14-20(28)29-12-25(13,14)24/h7-8,14-15,17-18H,1,6,9-12H2,2-5H3/t14-,15+,17-,18+,22-,23+,24+,25+/m1/s1 C25H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17343 InChIKey HWLYZRWDCDSFFO-OCFUMIMASA-N Marvin 26.1 7 2026-09-22 +CPD-17346 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17346 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-28,30,34-36,40,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17346 InChIKey PUWDUOCPCWFEFG-YGYQDCEASA-I Marvin 26.1 7 2026-09-22 +CPD-17347 SMILE CCCCC\C=C/C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17347 InChI InChI=1S/C41H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(49)24-32(51)70-23-22-43-31(50)20-21-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,27-30,34-36,40,49,52-53H,4-7,10,13-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b9-8-,12-11-/t29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17347 InChIKey MNTSLNSVZACNCX-JPDDAYGWSA-I Marvin 26.1 7 2026-09-22 +CPD-17348 SMILE CCCCC\C=C/C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17348 InChI InChI=1S/C41H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h8-9,11-12,20-21,28-30,34-36,40,51-52H,4-7,10,13-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/b9-8-,12-11-,21-20+/t30-,34-,35-,36+,40-/m1/s1 C41H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17348 InChIKey JLHULLPFTGLIGF-DBYUABGNSA-I Marvin 26.1 7 2026-09-22 +CPD-17350 SMILE CCCCC\C=C/C\C=C/CCCC\C=C/CCCC([O-])=O C20H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17350 InChI InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,16-15- C20H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17350 InChIKey PRHHYVQTPBEDFE-URZBRJKDSA-M Marvin 26.1 7 2026-09-22 +CPD-17351 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([*])=O C20H35OR 0 Marvin 26.1 7 2026-09-22 +CPD-17352 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC([*])=O C20H33OR 0 Marvin 26.1 7 2026-09-22 +CPD-17354 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H33OR 0 Marvin 26.1 7 2026-09-22 +CPD-17355 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H31OR 0 Marvin 26.1 7 2026-09-22 +CPD-17356 SMILE CC(C)(C=C)c1[nH]c2cc(O)ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17356 InChI InChI=1S/C21H25N3O3/c1-4-21(2,3)18-14(13-8-7-12(25)10-15(13)22-18)11-16-20(27)24-9-5-6-17(24)19(26)23-16/h4,7-8,10,16-17,22,25H,1,5-6,9,11H2,2-3H3,(H,23,26)/p-1/t16-,17-/m0/s1 C21H24N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17356 InChIKey DHOZDQLRUFUUQZ-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +CPD-17357 SMILE CC(C)=CCc1c(O)ccc2c(C[C@@H]3N=C([O-])[C@@H]4CCCN4C3=O)c([nH]c12)C(C)(C)C=C C26H32N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17357 InChI InChI=1S/C26H33N3O3/c1-6-26(4,5)23-18(14-19-25(32)29-13-7-8-20(29)24(31)27-19)16-11-12-21(30)17(22(16)28-23)10-9-15(2)3/h6,9,11-12,19-20,28,30H,1,7-8,10,13-14H2,2-5H3,(H,27,31)/p-1/t19-,20-/m0/s1 C26H32N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17357 InChIKey ZGWIWQJHQKPWGB-PMACEKPBSA-M Marvin 26.1 7 2026-09-22 +CPD-17358 SMILE CC(C)=CCc1c(O)ccc2c3CC45N=C([O-])C6(CCCN6C4=O)C[C@H]5C(C)(C)c3[nH]c12 C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17358 InChI InChI=1S/C26H31N3O3/c1-14(2)6-7-16-18(30)9-8-15-17-12-26-19(24(3,4)21(17)27-20(15)16)13-25(22(31)28-26)10-5-11-29(25)23(26)32/h6,8-9,19,27,30H,5,7,10-13H2,1-4H3,(H,28,31)/p-1/t19-,25?,26?/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17358 InChIKey RWBYEKCUNMXINJ-RAYWSRASSA-M Marvin 26.1 7 2026-09-22 +CPD-17359 SMILE CC1(C)Oc2ccc3c4C[C@@]56N=C([O-])[C@]7(CCCN7C5=O)CC6C(C)(C)c4[nH]c3c2C=C1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17359 InChI InChI=1S/C26H29N3O3/c1-23(2)10-8-15-17(32-23)7-6-14-16-12-26-18(24(3,4)20(16)27-19(14)15)13-25(21(30)28-26)9-5-11-29(25)22(26)31/h6-8,10,18,27H,5,9,11-13H2,1-4H3,(H,28,30)/p-1/t18?,25-,26-/m0/s1 C26H28N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17359 InChIKey YCWBTRJVYADFLQ-DMVVYWCZSA-M Marvin 26.1 7 2026-09-22 +CPD-17360 SMILE CC(C)(C=C)c1[nH]c2c3C=CC(C)(C)Oc3ccc2c1C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17360 InChI InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/p-1/t18-,19-/m0/s1 C26H30N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17360 InChIKey FQFSPHHVEQZCED-OALUTQOASA-M Marvin 26.1 7 2026-09-22 +CPD-17361 SMILE CC(C)(C=C)[C@@]12Nc3c(ccc4OC(C)(C)C=Cc34)[C@]1(O)C[C@@H]1N2C(=O)[C@@H]2CCCN2C1=O C26H31N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-17361 InChI InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1 C26H31N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-17361 InChIKey ZPTMKNVJQZMLNE-SSQYTKQRSA-N Marvin 26.1 7 2026-09-22 +CPD-17362 SMILE CC(C)(C=C)[C@]1(C[C@@H]2N=C([O-])[C@@H]3CCCN3C2=O)C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21 C26H30N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17362 InChI InChI=1S/C26H31N3O4/c1-6-24(2,3)26(14-17-22(31)29-13-7-8-18(29)21(30)27-17)16-9-10-19-15(20(16)28-23(26)32)11-12-25(4,5)33-19/h6,9-12,17-18H,1,7-8,13-14H2,2-5H3,(H,27,30)(H,28,32)/p-1/t17-,18-,26-/m0/s1 C26H30N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17362 InChIKey KNFZHRYXLWKRSU-XWXLMPLOSA-M Marvin 26.1 7 2026-09-22 +CPD-17363 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCC([*])=O C22H35OR 0 Marvin 26.1 7 2026-09-22 +CPD-17364 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17364 InChI InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16,18-19H,2-5,8,11,14,17,20-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9-,13-12-,16-15-,19-18- C22H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17364 InChIKey AVKOENOBFIYBSA-WMPRHZDHSA-M Marvin 26.1 7 2026-09-22 +CPD-17365 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17365 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,20-21,30-32,36-38,42,53-54H,4-7,10,13,16,19,22-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17365 InChIKey QKBTYZDPVNTERQ-UWVCYPHHSA-I Marvin 26.1 7 2026-09-22 +CPD-17366 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([*])=O C22H33OR 0 Marvin 26.1 7 2026-09-22 +CPD-17367 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17367 InChI InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h8-9,11-12,14-15,17-18,29-32,36-38,42,51,54-55H,4-7,10,13,16,19-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b9-8-,12-11-,15-14-,18-17-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17367 InChIKey JHXLRLHTJYMVBK-DHDHVEHBSA-I Marvin 26.1 7 2026-09-22 +CPD-17368 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17368 InChI InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,14-15,17-18,22-23,30-32,36-38,42,53-54H,4-7,10,13,16,19-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-,15-14-,18-17-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17368 InChIKey XSIBQUOFLNIVEK-XPBIURITSA-I Marvin 26.1 7 2026-09-22 +CPD-17370 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCCO C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17370 InChI InChI=1S/C39H68N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,26-28,32-34,38,47,50-51H,5-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17370 InChIKey MQACSUXWIYYZAK-UTNXWDCOSA-I Marvin 26.1 7 2026-09-22 +CPD-17371 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17371 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,7,9,26-28,32-34,38,47,50-51H,5-6,8,10-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-,9-7-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17371 InChIKey HJEGYLSHIKPENR-DAXVLCLXSA-I Marvin 26.1 7 2026-09-22 +CPD-17372 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O8P -2 Marvin 26.1 7 2026-09-22 +CPD-17372 InChI InChI=1S/C21H41O8P/c22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(24)28-18-20(23)19-29-30(25,26)27/h1-2,20,22-23H,3-19H2,(H2,25,26,27)/p-2/b2-1-/t20-/m1/s1 C21H39O8P -2 Marvin 26.1 7 2026-09-22 +CPD-17372 InChIKey GFJKJLHWWZXDAU-KXFGNQBASA-L Marvin 26.1 7 2026-09-22 +CPD-17373 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H69O10P -2 Marvin 26.1 7 2026-09-22 +CPD-17373 InChI InChI=1S/C39H71O10P/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(42)47-35-37(36-48-50(44,45)46)49-39(43)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-41H,5-9,11-13,15-36H2,(H2,44,45,46)/p-2/b3-1-,4-2-,14-10-/t37-/m1/s1 C39H69O10P -2 Marvin 26.1 7 2026-09-22 +CPD-17373 InChIKey ZXBGEIHFXPHRJY-NKFDZXFUSA-L Marvin 26.1 7 2026-09-22 +CPD-17374 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C57H102O9 0 Marvin 26.1 7 2026-09-22 +CPD-17374 InChI InChI=1S/C57H102O9/c58-49-43-37-31-25-19-13-7-1-4-10-16-22-28-34-40-46-55(61)64-51-45-39-33-27-21-15-9-3-6-11-17-23-29-35-41-47-56(62)65-53-54(52-60)66-57(63)48-42-36-30-24-18-12-5-2-8-14-20-26-32-38-44-50-59/h1-6,14,20,54,58-60H,7-13,15-19,21-53H2/b4-1-,5-2-,6-3-,20-14-/t54-/m0/s1 C57H102O9 0 Marvin 26.1 7 2026-09-22 +CPD-17374 InChIKey ZQPBAVRTRJHDII-USITZPDMSA-N Marvin 26.1 7 2026-09-22 +CPD-17375 SMILE OCCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCCO C39H70O7 0 Marvin 26.1 7 2026-09-22 +CPD-17375 InChI InChI=1S/C39H70O7/c40-33-29-25-21-17-13-9-5-1-3-7-11-15-19-23-27-31-38(43)45-36-37(35-42)46-39(44)32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-41/h1-4,10,14,37,40-42H,5-9,11-13,15-36H2/b3-1-,4-2-,14-10-/t37-/m0/s1 C39H70O7 0 Marvin 26.1 7 2026-09-22 +CPD-17375 InChIKey RCALBBVHQNUWNO-OSFDYRCISA-N Marvin 26.1 7 2026-09-22 +CPD-17376 SMILE OCCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17376 InChI InChI=1S/C18H32O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,5,7,19H,3-4,6,8-17H2,(H,20,21)/p-1/b2-1-,7-5- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17376 InChIKey KPBOLLJJMHIJPH-PQZOIKATSA-M Marvin 26.1 7 2026-09-22 +CPD-17378 SMILE [O-]C1=NC(Cc2cnc[nH]2)C([O-])=[NH+]C1Cc1c[nH]c2ccccc12 C17H16N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17378 InChI InChI=1S/C17H17N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,7-9,14-15,19H,5-6H2,(H,18,20)(H,21,24)(H,22,23)/p-1 C17H16N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17378 InChIKey YNHVZXATNGMVNC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17379 SMILE OC1=[NH+]C(Cc2c[nH]c3ccccc23)C([O-])=N\C1=C\c1c[nH+]c[nH]1 C17H16N5O2 1 Marvin 26.1 7 2026-09-22 +CPD-17379 InChI InChI=1S/C17H15N5O2/c23-16-14(5-10-7-19-13-4-2-1-3-12(10)13)21-17(24)15(22-16)6-11-8-18-9-20-11/h1-4,6-9,14,19H,5H2,(H,18,20)(H,21,24)(H,22,23)/p+1/b15-6+ C17H16N5O2 1 Marvin 26.1 7 2026-09-22 +CPD-17379 InChIKey ITXQTTPWGBFRNK-GIDUJCDVSA-O Marvin 26.1 7 2026-09-22 +CPD-17380 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)C(Cc1cnc[nH]1)N=C3[O-] C22H24N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17380 InChI InChI=1S/C22H25N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-8,11-12,16-17,20,26H,1,9-10H2,2-3H3,(H,23,24)(H,25,28)/p-1 C22H24N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17380 InChIKey IQVNREJWRXOHEO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17381 SMILE CC(C)(C=C)C12CC3N(C1Nc1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-17381 InChI InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+ C22H23N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-17381 InChIKey SPWSUFUPTSJWNG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-22 +CPD-17382 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17382 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17382 InChIKey DRQAURCKCKDINZ-KPYXOPPTSA-I Marvin 26.1 7 2026-09-22 +CPD-17383 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17383 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17383 InChIKey MMZJVINJFSRJOK-CYNJBPNESA-I Marvin 26.1 7 2026-09-22 +CPD-17385 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17385 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17385 InChIKey KRIFZIRXAAITHR-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +CPD-17386 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17386 InChI InChI=1S/C45H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17386 InChIKey NVOWZIBKQIWTDG-ADUCOSNASA-I Marvin 26.1 7 2026-09-22 +CPD-17387 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17387 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17387 InChIKey JJCGUWRDULVWQG-DRXNPIJBSA-I Marvin 26.1 7 2026-09-22 +CPD-17388 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17388 InChI InChI=1S/C45H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4,7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17388 InChIKey DNHDPAXPQGYGIJ-KWFBMMABSA-I Marvin 26.1 7 2026-09-22 +CPD-17389 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3C(=Cc4c[nH+]c[nH]4)C([O-])=NC13Nc1ccccc21 C22H21N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17389 InChI InChI=1S/C22H21N5O3/c1-4-20(2,3)21-10-17(28)19(30)27-16(9-13-11-23-12-24-13)18(29)26-22(21,27)25-15-8-6-5-7-14(15)21/h4-12,25,28H,1H2,2-3H3,(H,23,24)(H,26,29)/b16-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17389 InChIKey IQKCBJLWCVXJOG-CXUHLZMHSA-N Marvin 26.1 7 2026-09-22 +CPD-17390 SMILE CC(C)(C=C)C12C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC13N(O)c1ccccc21 C22H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17390 InChI InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/p-1/b16-9+ C22H20N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17390 InChIKey YEVSOYBNHBOQJZ-CXUHLZMHSA-M Marvin 26.1 7 2026-09-22 +CPD-17391 SMILE CON1c2ccccc2C2(C=C(O)C(=O)N3\C(=C\c4cnc[nH]4)C([O-])=NC123)C(C)(C)C=C C23H22N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17391 InChI InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/p-1/b17-10+ C23H22N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17391 InChIKey JTJJJLSLKZFEPJ-LICLKQGHSA-M Marvin 26.1 7 2026-09-22 +CPD-17392 SMILE CC(C)(C=C)C12CC3N(C1N(O)c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H23N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17392 InChI InChI=1S/C22H23N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H23N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17392 InChIKey NNCYWYKIMLRIRQ-OQLLNIDSSA-N Marvin 26.1 7 2026-09-22 +CPD-17393 SMILE CON1C2N3C(CC2(c2ccccc12)C(C)(C)C=C)C([O-])=N\C(=C\c1c[nH+]c[nH]1)C3=O C23H25N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17393 InChI InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29)/b16-10+ C23H25N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17393 InChIKey UGXLTDJSORIITQ-MHWRWJLKSA-N Marvin 26.1 7 2026-09-22 +CPD-17394 SMILE CON1c2ccccc2C2(CC(O)C(=O)N3\C(=C\c4c[nH+]c[nH]4)C([O-])=NC123)C(C)(C)C=C C23H25N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-17394 InChI InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+ C23H25N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-17394 InChIKey HHLNXXASUKFCCX-LICLKQGHSA-N Marvin 26.1 7 2026-09-22 +CPD-17395 SMILE CC(C)(C=C)C12CC3N(C1=[N+]([O-])c1ccccc21)C(=O)\C(=C/c1c[nH+]c[nH]1)N=C3[O-] C22H21N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17395 InChI InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+ C22H21N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-17395 InChIKey JKXUAFUJOVITSU-OQLLNIDSSA-N Marvin 26.1 7 2026-09-22 +CPD-17396 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H33O2R 0 Marvin 26.1 7 2026-09-22 +CPD-17397 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC([*])=O C18H31O2R 0 Marvin 26.1 7 2026-09-22 +CPD-17398 SMILE CC\C=C/CCC(O)C\C=C/CCCCCCCCCC([O-])=O C20H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17398 InChI InChI=1S/C20H36O3/c1-2-3-4-13-16-19(21)17-14-11-9-7-5-6-8-10-12-15-18-20(22)23/h3-4,11,14,19,21H,2,5-10,12-13,15-18H2,1H3,(H,22,23)/p-1/b4-3-,14-11- C20H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17398 InChIKey GWEIHUNYMRRZJJ-MOAWTDCJSA-M Marvin 26.1 7 2026-09-22 +CPD-17399 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H35O2R 0 Marvin 26.1 7 2026-09-22 +CPD-174 SMILE C\C(CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1nc[nH]c2ncnc12 C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-174 InChI InChI=1S/C15H21N5O5/c1-8(4-24-15-12(23)11(22)9(21)5-25-15)2-3-16-13-10-14(18-6-17-10)20-7-19-13/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H2,16,17,18,19,20)/b8-2+/t9-,11+,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-174 InChIKey BTXBYCHDVZGXMF-SVOARWBNSA-N Marvin 26.1 7 2026-09-22 +CPD-17400 SMILE CCCCCC[C@@H](O)C\C=C/CCCCCCCCCC([*])=O C20H37O2R 0 Marvin 26.1 7 2026-09-22 +CPD-17401 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17401 InChI InChI=1S/C41H68N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-28,30,34-36,40,49,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17401 InChIKey FGCWEBKTQLBCLR-JRSZCNINSA-I Marvin 26.1 7 2026-09-22 +CPD-17402 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17402 InChI InChI=1S/C41H70N7O19P3S/c1-4-5-6-13-16-28(49)17-14-11-9-7-8-10-12-15-18-29(50)23-32(52)71-22-21-43-31(51)19-20-44-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)48-27-47-33-37(42)45-26-46-38(33)48/h5-6,11,14,26-30,34-36,40,49-50,53-54H,4,7-10,12-13,15-25H2,1-3H3,(H,43,51)(H,44,55)(H,59,60)(H,61,62)(H2,42,45,46)(H2,56,57,58)/p-5/b6-5-,14-11-/t28-,29-,30-,34-,35-,36+,40-/m1/s1 C41H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17402 InChIKey XTSCLYCOOJHTTR-KTFRUSDTSA-I Marvin 26.1 7 2026-09-22 +CPD-17403 SMILE CC\C=C/CC[C@@H](O)C\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17403 InChI InChI=1S/C41H68N7O18P3S/c1-4-5-6-15-18-29(49)19-16-13-11-9-7-8-10-12-14-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h5-6,13,16-17,20,27-30,34-36,40,49,52-53H,4,7-12,14-15,18-19,21-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/p-5/b6-5-,16-13-,20-17+/t29-,30-,34-,35-,36+,40-/m1/s1 C41H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17403 InChIKey GCCBKKQIEMQVGW-PKAYEDJNSA-I Marvin 26.1 7 2026-09-22 +CPD-17404 SMILE CCCCCCCC\C=C/CCCCCCCCCC([*])=O C20H37OR 0 Marvin 26.1 7 2026-09-22 +CPD-17405 SMILE CCCC\C=C\C=C\C=C/CCCCCCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +CPD-17406 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17406 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17406 InChIKey VKHDHBRVNAFECC-PIJMYTADSA-L Marvin 26.1 7 2026-09-22 +CPD-17407 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17407 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,9-,10-,11-,12+,15-,16-/m1/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17407 InChIKey VKHDHBRVNAFECC-IFSLAEIVSA-L Marvin 26.1 7 2026-09-22 +CPD-17408 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([O-])=O C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17408 InChI InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/p-1/b4-3-,6-5+,8-7+,10-9- C18H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17408 InChIKey IJTNSXPMYKJZPR-ZSCYQOFPSA-M Marvin 26.1 7 2026-09-22 +CPD-17409 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17409 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10-,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17409 InChIKey IBBSXCVDMZXESE-FCWXSALYSA-L Marvin 26.1 7 2026-09-22 +CPD-17410 SMILE CC\C=C/C=C/C=C/C=C\CCCCCCCC([*])=O C18H27OR 0 Marvin 26.1 7 2026-09-22 +CPD-17411 SMILE OCC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17411 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6-,8-,9-,10+,11-,12+,15-,16-/m1/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17411 InChIKey IBBSXCVDMZXESE-RYRBFGMPSA-L Marvin 26.1 7 2026-09-22 +CPD-17412 SMILE CCC\C=C\C\C=C/CCCCCCCC([O-])=O C16H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17412 InChI InChI=1S/C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h4-5,7-8H,2-3,6,9-15H2,1H3,(H,17,18)/p-1/b5-4+,8-7- C16H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17412 InChIKey RVEKLXYYCHAMDF-HTKRNXBHSA-M Marvin 26.1 7 2026-09-22 +CPD-17413 SMILE CCC\C=C\C\C=C/CCCCCCCC([*])=O C16H27OR 0 Marvin 26.1 7 2026-09-22 +CPD-17414 SMILE CCC\C=C\C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17414 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h6-7,9-10,24-26,30-32,36,47-48H,4-5,8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b7-6+,10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17414 InChIKey CQXSJFXWARGOBE-DIBTWYIESA-I Marvin 26.1 7 2026-09-22 +CPD-17416 SMILE Oc1ccc(C[C@@H]2[NH+]=C([O-])[C@H](Cc3ccccc3)N=C2[O-])cc1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17416 InChI InChI=1S/C18H18N2O3/c21-14-8-6-13(7-9-14)11-16-18(23)19-15(17(22)20-16)10-12-4-2-1-3-5-12/h1-9,15-16,21H,10-11H2,(H,19,23)(H,20,22)/p-1/t15-,16-/m0/s1 C18H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17416 InChIKey GRWVBLRIPRGGPD-HOTGVXAUSA-M Marvin 26.1 7 2026-09-22 +CPD-17417 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17417 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10-,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17417 InChIKey VKHDHBRVNAFECC-IHOWYTHKSA-L Marvin 26.1 7 2026-09-22 +CPD-17418 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17418 InChI InChI=1S/C17H24N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,9-12,15-16,23,25-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,9+,10+,11+,12-,15+,16+/m0/s1 C17H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17418 InChIKey VKHDHBRVNAFECC-HXLDVYMXSA-L Marvin 26.1 7 2026-09-22 +CPD-17419 SMILE OCC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17419 InChI InChI=1S/C17H26N5O16P2/c18-17-20-13-7(14(29)21-17)19-4-22(13)15-11(27)9(25)6(35-15)3-34-39(30,31)38-40(32,33)37-16-12(28)10(26)8(24)5(36-16)1-2-23/h4-6,8-12,15-16,23-28H,1-3H2,(H4-,18,20,21,29,30,31,32,33)/q-1/p-2/t5-,6+,8+,9+,10+,11+,12-,15+,16+/m0/s1 C17H24N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17419 InChIKey IBBSXCVDMZXESE-OJJATVERSA-L Marvin 26.1 7 2026-09-22 +CPD-17420 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +CPD-17420 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +CPD-17420 InChIKey QQPPQQNYVDYNAA-VKTWQGKFSA-N Marvin 26.1 7 2026-09-22 +CPD-17421 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O4 0 Marvin 26.1 7 2026-09-22 +CPD-17421 InChI InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,24-,25+,26+,27+,28+/m0/s1 C28H50O4 0 Marvin 26.1 7 2026-09-22 +CPD-17421 InChIKey QQPPQQNYVDYNAA-QJZSHHPBSA-N Marvin 26.1 7 2026-09-22 +CPD-17422 SMILE 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InChI=1S/C32H38N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26-27,29-30,33,35,37H,8,16H2,1-4H3,(H,34,38)/p-1/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1 C32H37N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17429 InChIKey PSEVHIVYAHBJDR-HMIIDTQCSA-M Marvin 26.1 7 2026-09-22 +CPD-17430 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O C32H35N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17430 InChI InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-15,17-18,21,23,26,29-30,33,37H,8,16H2,1-4H3,(H,34,38)/p-1/b9-7+,13-12+,20-14+/t18-,21+,23-,26-,29-,30+,32+/m0/s1 C32H35N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17430 InChIKey XSYISNGSIFFBMR-YGCMOINNSA-M Marvin 26.1 7 2026-09-22 +CPD-17431 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\CC\C=C\C2=O)[C@@H]2O[C@]12C C32H37N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17431 InChI InChI=1S/C32H38N2O3/c1-19-10-5-8-15-27(35)32-24(13-9-11-20(2)16-19)29-31(4,37-29)21(3)28(32)26(34-30(32)36)17-22-18-33-25-14-7-6-12-23(22)25/h6-9,12-16,18,20-21,24,26,28-29,33H,5,10-11,17H2,1-4H3,(H,34,36)/p-1/b13-9+,15-8+,19-16+/t20-,21-,24-,26-,28-,29-,31+,32+/m0/s1 C32H37N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17431 InChIKey WDTVRLZSWNFOOH-CTQYYNJESA-M Marvin 26.1 7 2026-09-22 +CPD-17432 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C\C2=O)[C@@H]2O[C@]12C C32H37N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17432 InChI InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24-25,27-29,33,35,37H,8,15H2,1-4H3,(H,34,38)/p-1/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,25-,27-,28+,29-,31+,32+/m0/s1 C32H37N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17432 InChIKey SRTKOCMGVNIWFH-AHUHYEDWSA-M Marvin 26.1 7 2026-09-22 +CPD-17433 SMILE C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)N=C([O-])[C@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)\C=C\C2=O)[C@@H]2O[C@]12C C32H35N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17433 InChI InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/p-1/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1 C32H35N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17433 InChIKey OUMWCYMRLMEZJH-VOXRAUTJSA-M Marvin 26.1 7 2026-09-22 +CPD-17434 SMILE 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2026-09-22 +CPD-17439 InChI InChI=1S/C14H23N3O8S/c1-7(13(22)23)5-26-6-9(12(21)16-4-11(19)20)17-10(18)3-2-8(15)14(24)25/h7-9H,2-6,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-4/t7?,8-,9-/m0/s1 C14H19N3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-17439 InChIKey JQWABENXVMJJMW-NPPUSCPJSA-J Marvin 26.1 7 2026-09-22 +CPD-17440 SMILE CCCCS(=O)C[C@H]([NH3+])C([O-])=O C7H15NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-17440 InChI InChI=1S/C7H15NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-,12?/m0/s1 C7H15NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-17440 InChIKey CBFHOPPJBYHALQ-RLWMBFFFSA-N Marvin 26.1 7 2026-09-22 +CPD-17441 SMILE C\C=C\CCS(=O)C[C@H]([NH3+])C([O-])=O C8H15NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-17441 InChI InChI=1S/C8H15NO3S/c1-2-3-4-5-13(12)6-7(9)8(10)11/h2-3,7H,4-6,9H2,1H3,(H,10,11)/b3-2+/t7-,13?/m0/s1 C8H15NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-17441 InChIKey DQSWMMDCLPVZJS-RGGNMXCMSA-N Marvin 26.1 7 2026-09-22 +CPD-17442 SMILE CCCCSO C4H10OS 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C16H14O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-2,4-6,10,17-18H,3,7-8H2/t10-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-17502 InChIKey CSVCGRYSLOYOMZ-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-17503 SMILE COc1ccc([C@@H]2COC3=CC(=O)CCC3(O)C2)c(O)c1 C16H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-17503 InChI InChI=1S/C16H18O5/c1-20-12-2-3-13(14(18)7-12)10-8-16(19)5-4-11(17)6-15(16)21-9-10/h2-3,6-7,10,18-19H,4-5,8-9H2,1H3/t10-,16?/m0/s1 C16H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-17503 InChIKey XMRJIGCECGGEGX-VQVVDHBBSA-N Marvin 26.1 7 2026-09-22 +CPD-17504 SMILE Oc1cc2OCOc2cc1[C@@H]1COC2=CC(=O)CCC2(O)C1 C16H16O6 0 Marvin 26.1 7 2026-09-22 +CPD-17504 InChI InChI=1S/C16H16O6/c17-10-1-2-16(19)6-9(7-20-15(16)3-10)11-4-13-14(5-12(11)18)22-8-21-13/h3-5,9,18-19H,1-2,6-8H2/t9-,16?/m0/s1 C16H16O6 0 Marvin 26.1 7 2026-09-22 +CPD-17504 InChIKey DUJVBDSKLQCGPH-XUOZKRPMSA-N Marvin 26.1 7 2026-09-22 +CPD-17506 SMILE 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2026-09-22 +CPD-17509 InChI InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1 C9H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17509 InChIKey KHVZXXWDPSCGEK-MGVQOFIGSA-N Marvin 26.1 7 2026-09-22 +CPD-17510 SMILE O[C@@H]1CC=C(CC(=O)C([O-])=O)C=C1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17510 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-3,7,10H,4-5H2,(H,12,13)/p-1/t7-/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17510 InChIKey HDHFXEPVMQZSFA-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-17511 SMILE O[C@@H]1CC\C(=C/C(=O)C([O-])=O)C=C1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17511 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,5,7,10H,2,4H2,(H,12,13)/p-1/b6-5-/t7-/m0/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17511 InChIKey MPMDLNLJFJLITQ-RBSILHGTSA-M Marvin 26.1 7 2026-09-22 +CPD-17512 SMILE O[C@@H]1CC[C@H](CC(=O)C([O-])=O)C=C1 C9H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17512 InChI InChI=1S/C9H12O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1,3,6-7,10H,2,4-5H2,(H,12,13)/p-1/t6-,7+/m1/s1 C9H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17512 InChIKey ABMPOYCAXJZJJB-RQJHMYQMSA-M Marvin 26.1 7 2026-09-22 +CPD-17515 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc(O)cc(O)c1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17515 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-4-3-19(39)31-5-6-59-20(40)9-15-7-16(37)10-17(38)8-15)12-52-58(49,50)55-57(47,48)51-11-18-23(54-56(44,45)46)22(41)28(53-18)36-14-35-21-25(30)33-13-34-26(21)36/h7-8,10,13-14,18,22-24,28,37-38,41-42H,3-6,9,11-12H2,1-2H3,(H,31,39)(H,32,43)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17515 InChIKey MAFTTXQJASXWBB-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +CPD-17516 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3Cc2cc1CC([O-])=O C20H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17516 InChI InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)/p-1 C20H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17516 InChIKey YUGKGSBEHZYJDB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17517 SMILE CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O C20H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-17517 InChI InChI=1S/C20H14O8/c1-8(21)5-13(23)15-9(7-14(24)25)6-11-17(19(15)27)20(28)16-10(18(11)26)3-2-4-12(16)22/h2-4,6,22,27H,5,7H2,1H3,(H,24,25)/p-1 C20H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-17517 InChIKey WTOVDVFGOSWBFR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17518 SMILE CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC([O-])=N)C(=O)C(N)=C(C)C1=O C15H17N4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17518 InChI InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/p-1/t6-,7+,13+,15-/m1/s1 C15H17N4O5 -1 Marvin 26.1 7 2026-09-22 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-1 Marvin 26.1 7 2026-09-22 +CPD-17521 InChI InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/p-1/t7-,8-,14-,16+,18?/m0/s1 C16H18N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17521 InChIKey UZUUQCBCWDBYCG-DQRAMIIBSA-M Marvin 26.1 7 2026-09-22 +CPD-17522 SMILE CN1[C@H]2CN3C4=C([C@H](COC([O-])=N)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17522 InChI InChI=1S/C15H17N3O6/c1-5-10(19)9-8(12(21)11(5)20)6(4-24-14(16)22)15(23)13-7(17(13)2)3-18(9)15/h6-7,13,20,23H,3-4H2,1-2H3,(H2,16,22)/p-2/t6-,7-,13-,15+,17?/m0/s1 C15H15N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17522 InChIKey SSPKMGDJOCSPSC-YBQQBMQWSA-L Marvin 26.1 7 2026-09-22 +CPD-17523 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC([*])=O C25H49NO8PR 0 Marvin 26.1 7 2026-09-22 +CPD-17524 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]3OC[C@H]([NH3+])[C@H](O)[C@H]3O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-17524 InChI InChI=1S/C89H169N3O27P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-76(99)112-70(58-53-48-43-38-30-25-20-15-10-5)63-75(98)92-79-85(115-77(100)61-68(95)56-51-46-41-36-28-23-18-13-8-3)82(103)73(114-88(79)118-120(105,106)107)66-111-87-80(91-74(97)60-67(94)55-50-45-40-35-27-22-17-12-7-2)86(116-78(101)62-69(96)57-52-47-42-37-29-24-19-14-9-4)84(72(64-93)113-87)117-121(108,109)119-89-83(104)81(102)71(90)65-110-89/h67-73,79-89,93-96,102-104H,6-66,90H2,1-5H3,(H,91,97)(H,92,98)(H,108,109)(H2,105,106,107)/p-4/t67-,68-,69-,70-,71+,72-,73-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-/m1/s1 C89H165N3O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-17524 InChIKey AIDCPEIJXINNKW-MVRMDACESA-J Marvin 26.1 7 2026-09-22 +CPD-17525 SMILE C[NH2+][C@H](CC(C)C)C([O-])=N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])C(=O)[C@H](C)O5)[C@@H]5N=C([O-])[C@H](N=C([O-])[C@@H]4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H]([NH+]=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +CPD-17525 InChI InChI=1S/C66H73Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(56(40)101-65-54(86)53(85)52(84)42(22-78)99-65)98-39-11-8-27(15-33(39)68)55(100-44-21-66(4,70)57(87)24(3)96-44)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-55,65,71,78-81,83-86H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/p-5/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53-,54+,55+,65-,66-/m0/s1 C66H68Cl2N9O24 -5 Marvin 26.1 7 2026-09-22 +CPD-17525 InChIKey WKNFBFHAYANQHF-QNSRRSNQSA-I Marvin 26.1 7 2026-09-22 +CPD-17526 SMILE CC[C@H]1C[C@@]1([NH3+])C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17526 InChI InChI=1S/C6H11NO2/c1-2-4-3-6(4,7)5(8)9/h4H,2-3,7H2,1H3,(H,8,9)/t4-,6-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17526 InChIKey RLHIWMRQDUCBDO-NJGYIYPDSA-N Marvin 26.1 7 2026-09-22 +CPD-17527 SMILE O[C@@H]1[C@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-17527 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5-,6+,7-/m1/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-17527 InChIKey WBHJALJLPRKCBI-MVIOUDGNSA-L Marvin 26.1 7 2026-09-22 +CPD-17528 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O C25H43NO18 0 Marvin 26.1 7 2026-09-22 +CPD-17528 InChI InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO18 0 Marvin 26.1 7 2026-09-22 +CPD-17528 InChIKey XUFXOAAUWZOOIT-UGEKTDRHSA-N Marvin 26.1 7 2026-09-22 +CPD-17529 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[NH2+][C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C25H43NO21P -1 Marvin 26.1 7 2026-09-22 +CPD-17529 InChI InChI=1S/C25H44NO21P/c1-6-11(26-8-2-7(5-42-48(39,40)41)12(29)15(32)13(8)30)14(31)19(36)24(43-6)46-22-10(4-28)45-25(20(37)17(22)34)47-21-9(3-27)44-23(38)18(35)16(21)33/h2,6,8-38H,3-5H2,1H3,(H2,39,40,41)/p-1/t6-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23?,24-,25-/m1/s1 C25H43NO21P -1 Marvin 26.1 7 2026-09-22 +CPD-17529 InChIKey VXXDSQWLTKKGLO-UGEKTDRHSA-M Marvin 26.1 7 2026-09-22 +CPD-17530 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O42P3 -9 Marvin 26.1 7 2026-09-22 +CPD-17530 InChI 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26.1 7 2026-09-22 +CPD-17536 InChI InChI=1S/C9H12O5/c10-5-2-1-4(7-8(5)14-7)3-6(11)9(12)13/h4-5,7-8,10H,1-3H2,(H,12,13)/p-1/t4-,5+,7+,8-/m0/s1 C9H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17536 InChIKey GDGJNVNXUIMBFT-LAHCRNKXSA-M Marvin 26.1 7 2026-09-22 +CPD-17537 SMILE C(c1ccccc1)[n+]1ccc(cc1)-c1cc[n+](Cc2ccccc2)cc1 C24H22N2 2 Marvin 26.1 7 2026-09-22 +CPD-17537 InChI InChI=1S/C24H22N2/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22/h1-18H,19-20H2/q+2 C24H22N2 2 Marvin 26.1 7 2026-09-22 +CPD-17537 InChIKey LUAZZOXZPVVGSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17539 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C12H17N4O5 -3 Marvin 26.1 7 2026-09-22 +CPD-17539 InChI InChI=1S/C12H20N4O5/c1-6(2)10(12(20)21)16-11(19)7(13)5-15-9(18)4-3-8(14)17/h3-4,6-7,10H,5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/p-3/b4-3+/t7-,10-/m0/s1 C12H17N4O5 -3 Marvin 26.1 7 2026-09-22 +CPD-17539 InChIKey JAGLEOBXISHNNM-BRUQVKLWSA-K Marvin 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COc1cc(cc(OC)c1OP([O-])([O-])=O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 C29H31O16P -2 Marvin 26.1 7 2026-09-22 +CPD-17609 InChI InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/p-2/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1 C29H31O16P -2 Marvin 26.1 7 2026-09-22 +CPD-17609 InChIKey LIQODXNTTZAGID-OCBXBXKTSA-L Marvin 26.1 7 2026-09-22 +CPD-17610 SMILE Oc1ccc(\C=C\COC(=O)\C=C\c2ccc(O)cc2)cc1 C18H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-17610 InChI InChI=1S/C18H16O4/c19-16-8-3-14(4-9-16)2-1-13-22-18(21)12-7-15-5-10-17(20)11-6-15/h1-12,19-20H,13H2/b2-1+,12-7+ C18H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-17610 InChIKey AMABNLPAOLRCOD-BRPQVOEQSA-N Marvin 26.1 7 2026-09-22 +CPD-17611 SMILE COc1ccc(cc1O)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-17611 InChI InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-17611 InChIKey WACBUPFEGWUGPB-MIUGBVLSSA-N Marvin 26.1 7 2026-09-22 +CPD-17612 SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H34NO2 1 Marvin 26.1 7 2026-09-22 +CPD-17612 InChI InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h8-11,14-15,17-18,20-21H,2-7,12-13,16,19H2,1H3/p+1/b9-8+,11-10+,15-14+/t17-,18+/m0/s1 C18H34NO2 1 Marvin 26.1 7 2026-09-22 +CPD-17612 InChIKey PZVYDNWEQXJZPQ-IYAOGOEGSA-O Marvin 26.1 7 2026-09-22 +CPD-17614 SMILE CC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17614 InChI InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14,17,19H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b4-3-,8-6-,14-11+/t17-/m1/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17614 InChIKey RIGGEAZDTKMXSI-MEBVTJQTSA-M Marvin 26.1 7 2026-09-22 +CPD-17615 SMILE CCCCC\C=C/C=C\C=C\CCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17615 InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-11H,2-5,12-17H2,1H3,(H,19,20)/p-1/b7-6-,9-8-,11-10+ C18H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17615 InChIKey DQGMPXYVZZCNDQ-ZUHOWUEJSA-M Marvin 26.1 7 2026-09-22 +CPD-17616 SMILE Oc1ccc2C=C(COc2c1)c1cc2OCOc2cc1O C16H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-17616 InChI InChI=1S/C16H12O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-6,17-18H,7-8H2 C16H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-17616 InChIKey NSLWGXNKAGTHTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17617 SMILE CCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C16H31O5P -2 Marvin 26.1 7 2026-09-22 +CPD-17617 InChI InChI=1S/C16H33O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)21-22(18,19)20/h2-15H2,1H3,(H2,18,19,20)/p-2 C16H31O5P -2 Marvin 26.1 7 2026-09-22 +CPD-17617 InChIKey KUIJPSLAGAQZTC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-17618 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCO C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17618 InChI InChI=1S/C31H54N7O18P3S/c1-31(2,26(43)29(44)34-12-11-21(40)33-13-15-60-22(41)10-8-6-4-3-5-7-9-14-39)17-53-59(50,51)56-58(48,49)52-16-20-25(55-57(45,46)47)24(42)30(54-20)38-19-37-23-27(32)35-18-36-28(23)38/h18-20,24-26,30,39,42-43H,3-17H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17618 InChIKey UHIMVRQSLLJWIA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-17619 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCO C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17619 InChI InChI=1S/C33H58N7O18P3S/c1-33(2,28(45)31(46)36-14-13-23(42)35-15-17-62-24(43)12-10-8-6-4-3-5-7-9-11-16-41)19-55-61(52,53)58-60(50,51)54-18-22-27(57-59(47,48)49)26(44)32(56-22)40-21-39-25-29(34)37-20-38-30(25)40/h20-22,26-28,32,41,44-45H,3-19H2,1-2H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17619 InChIKey ZCRRHZUCLLDPCW-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +CPD-17620 SMILE CC(O)CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17620 InChI InChI=1S/C33H58N7O18P3S/c1-21(41)11-9-7-5-4-6-8-10-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17620 InChIKey LIXAVWPCNSUWJN-XIRPNGCASA-I Marvin 26.1 7 2026-09-22 +CPD-17621 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCO C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17621 InChI InChI=1S/C37H66N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,45,48-49H,3-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17621 InChIKey ROZGNNDROQHXPF-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +CPD-17623 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC=O C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17623 InChI InChI=1S/C39H66N7O18P3S/c1-39(2,34(51)37(52)42-20-19-29(48)41-21-23-68-30(49)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22-47)25-61-67(58,59)64-66(56,57)60-24-28-33(63-65(53,54)55)32(50)38(62-28)46-27-45-31-35(40)43-26-44-36(31)46/h3-4,22,26-28,32-34,38,50-51H,5-21,23-25H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b4-3-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17623 InChIKey WHOASQMNRGOGJB-UTNXWDCOSA-I Marvin 26.1 7 2026-09-22 +CPD-17624 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCC\C=C/CCCCCCCC([O-])=O C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17624 InChI InChI=1S/C39H66N7O19P3S/c1-39(2,34(52)37(53)42-20-19-28(47)41-21-22-69-30(50)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-29(48)49)24-62-68(59,60)65-67(57,58)61-23-27-33(64-66(54,55)56)32(51)38(63-27)46-26-45-31-35(40)43-25-44-36(31)46/h3-4,25-27,32-34,38,51-52H,5-24H2,1-2H3,(H,41,47)(H,42,53)(H,48,49)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-6/b4-3-/t27-,32-,33-,34+,38-/m1/s1 C39H60N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17624 InChIKey IISWKVFHQLAOMW-BTFUZUOASA-H Marvin 26.1 7 2026-09-22 +CPD-17626 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCC=O C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17626 InChI InChI=1S/C37H64N7O18P3S/c1-37(2,32(49)35(50)40-18-17-27(46)39-19-21-66-28(47)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-45)23-59-65(56,57)62-64(54,55)58-22-26-31(61-63(51,52)53)30(48)36(60-26)44-25-43-29-33(38)41-24-42-34(29)44/h20,24-26,30-32,36,48-49H,3-19,21-23H2,1-2H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17626 InChIKey FJKMKPYVZHRPAP-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +CPD-17627 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCC(O)CCCCCCO C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17627 InChI InChI=1S/C37H66N7O19P3S/c1-37(2,32(50)35(51)40-17-16-27(47)39-18-20-67-28(48)15-11-6-4-3-5-9-13-25(46)14-10-7-8-12-19-45)22-60-66(57,58)63-65(55,56)59-21-26-31(62-64(52,53)54)30(49)36(61-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45-46,49-50H,3-22H2,1-2H3,(H,39,47)(H,40,51)(H,55,56)(H,57,58)(H2,38,41,42)(H2,52,53,54)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17627 InChIKey TVGWWABLGLVNFY-QTFKDKGUSA-I Marvin 26.1 7 2026-09-22 +CPD-17628 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC(O)C(O)CCCCCCCCO C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17628 InChI InChI=1S/C39H70N7O20P3S/c1-39(2,23-63-69(60,61)66-68(58,59)62-22-28-33(65-67(55,56)57)32(52)38(64-28)46-25-45-31-35(40)43-24-44-36(31)46)34(53)37(54)42-18-17-29(50)41-19-21-70-30(51)16-12-8-5-7-11-15-27(49)26(48)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47-49,52-53H,3-23H2,1-2H3,(H,41,50)(H,42,54)(H,58,59)(H,60,61)(H2,40,43,44)(H2,55,56,57)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H65N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17628 InChIKey NBFTXIOKWVZLKJ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-22 +CPD-17629 SMILE CCCCCCCC[C@H](O)[C@H](O)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17629 InChI InChI=1S/C39H70N7O19P3S/c1-4-5-6-7-9-12-15-26(47)27(48)16-13-10-8-11-14-17-30(50)69-21-20-41-29(49)18-19-42-37(53)34(52)39(2,3)23-62-68(59,60)65-67(57,58)61-22-28-33(64-66(54,55)56)32(51)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,47-48,51-52H,4-23H2,1-3H3,(H,41,49)(H,42,53)(H,57,58)(H,59,60)(H2,40,43,44)(H2,54,55,56)/p-5/t26-,27+,28+,32+,33+,34-,38+/m0/s1 C39H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17629 InChIKey BYAKZEMVZLSFMS-OQQBBSOTSA-I Marvin 26.1 7 2026-09-22 +CPD-1763 SMILE C[C@@H]1CC[C@H]2C(C)=C[C@@H]3CC(C)(C)C[C@]123 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-1763 InChI InChI=1S/C15H24/c1-10-7-12-8-14(3,4)9-15(12)11(2)5-6-13(10)15/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-1763 InChIKey YGIVIHRLDOVJLL-GUIRCDHDSA-N Marvin 26.1 7 2026-09-22 +CPD-17630 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCC1OC1CCCCCCCCO C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17630 InChI InChI=1S/C39H68N7O19P3S/c1-39(2,23-61-68(58,59)65-67(56,57)60-22-28-33(64-66(53,54)55)32(50)38(63-28)46-25-45-31-35(40)43-24-44-36(31)46)34(51)37(52)42-18-17-29(48)41-19-21-69-30(49)16-12-8-5-7-11-15-27-26(62-27)14-10-6-3-4-9-13-20-47/h24-28,32-34,38,47,50-51H,3-23H2,1-2H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17630 InChIKey CVWDAEJIOIJLLG-DSQVJIAFSA-I Marvin 26.1 7 2026-09-22 +CPD-17631 SMILE CCCCCCCCC1OC1CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17631 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-9-12-15-26-27(61-26)16-13-10-8-11-14-17-30(48)68-21-20-41-29(47)18-19-42-37(51)34(50)39(2,3)23-60-67(57,58)64-66(55,56)59-22-28-33(63-65(52,53)54)32(49)38(62-28)46-25-45-31-35(40)43-24-44-36(31)46/h24-28,32-34,38,49-50H,4-23H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t26?,27?,28-,32-,33-,34+,38-/m1/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17631 InChIKey SAXYUMUSZQUJMZ-DSQVJIAFSA-I Marvin 26.1 7 2026-09-22 +CPD-17633 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC=O C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17633 InChI InChI=1S/C43H76N7O18P3S/c1-43(2,29-65-71(62,63)68-70(60,61)64-28-32-37(67-69(57,58)59)36(54)42(66-32)50-31-49-35-39(44)47-30-48-40(35)50)38(55)41(56)46-24-23-33(52)45-25-27-72-34(53)22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-26-51/h26,30-32,36-38,42,54-55H,3-25,27-29H2,1-2H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/t32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17633 InChIKey DROSANFEMLESIE-GNSUAQHMSA-I Marvin 26.1 7 2026-09-22 +CPD-17635 SMILE CC[C@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17635 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14-,17-,18-,19+,23-/m1/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17635 InChIKey VUGZQVCBBBEZQE-XGVFZYDCSA-H Marvin 26.1 7 2026-09-22 +CPD-17637 SMILE CCCCCC(O)CCCCCC([O-])=O C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17637 InChI InChI=1S/C12H24O3/c1-2-3-5-8-11(13)9-6-4-7-10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/p-1 C12H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17637 InChIKey BNWKMHUFFKDAMV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17638 SMILE CCCCCC(O)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17638 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-7-10-21(41)11-8-6-9-12-24(43)62-16-15-35-23(42)13-14-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21?,22-,26-,27-,28+,32-/m1/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17638 InChIKey RXEDUSGPUQQZEW-XIRPNGCASA-I Marvin 26.1 7 2026-09-22 +CPD-17639 SMILE [O-]C(=O)CCCCCCCCCC=C C12H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17639 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2,(H,13,14)/p-1 C12H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17639 InChIKey GZZPOFFXKUVNSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17640 SMILE OCCCCCCCCCCCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17640 InChI InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21)/p-1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17640 InChIKey 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GJBXIPOYHVMPQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17643 SMILE OCCCCCCCCCCCCCCCCCCO C18H38O2 0 Marvin 26.1 7 2026-09-22 +CPD-17643 InChI InChI=1S/C18H38O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h19-20H,1-18H2 C18H38O2 0 Marvin 26.1 7 2026-09-22 +CPD-17643 InChIKey LUUFSCNUZAYHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17644 SMILE OCCCCCCCC\C=C/CCCCCCCCO C18H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-17644 InChI InChI=1S/C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,19-20H,3-18H2/b2-1- C18H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-17644 InChIKey XUSRQFSIUJWCKT-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +CPD-17645 SMILE CCCCCC(O)CCCCCC(=O)CC1=CC(O)=CC(=O)O1 C18H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-17645 InChI InChI=1S/C18H28O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-14,19,21H,2-11H2,1H3 C18H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-17645 InChIKey RGRXEJAZCMLORS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17646 SMILE CCCCCC(O)CCCCCC(O)CC1=CC(O)=CC(=O)O1 C18H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17646 InChI InChI=1S/C18H30O5/c1-2-3-5-8-14(19)9-6-4-7-10-15(20)11-17-12-16(21)13-18(22)23-17/h12-15,19-21H,2-11H2,1H3 C18H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-17646 InChIKey BRNMYGIMJVYGAY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17647 SMILE CCCCCC(O)CCCCCCO C12H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-17647 InChI InChI=1S/C12H26O2/c1-2-3-6-9-12(14)10-7-4-5-8-11-13/h12-14H,2-11H2,1H3 C12H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-17647 InChIKey WFTBVPNDDYMTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17650 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)CCC1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-17650 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26,38,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-17650 InChIKey JCRCKXUPYKELBT-QQGJMDNJSA-N Marvin 26.1 7 2026-09-22 +CPD-17651 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)=CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-17651 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-25,38,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-17651 InChIKey MYDXTOWWAMRZLU-DKLMTRRASA-N Marvin 26.1 7 2026-09-22 +CPD-17652 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C C40H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-17652 InChI InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24,37,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ 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InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33?,37?,38-/m0/s1 C40H54O4 0 Marvin 26.1 7 2026-09-22 +CPD-17662 InChIKey GCRJKTDIGQEUQY-BNIOOLKBSA-N Marvin 26.1 7 2026-09-22 +CPD-17663 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)[C@H](O)C1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)[C@H](O)C1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-17663 InChI InChI=1S/C40H54O5/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(41)37(44)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(42)36(43)38(45)40(33,9)10/h11-24,34,36-38,41,43-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34?,36?,37-,38-/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-17663 InChIKey XJWXMPXLYUAWJI-YMLYSDQZSA-N Marvin 26.1 7 2026-09-22 +CPD-17664 SMILE 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InChI=1S/C40H52O5/c1-26(17-13-19-28(3)21-23-32-30(5)35(42)34(41)25-39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)36(43)37(44)38(45)40(33,9)10/h11-24,34,37-38,41,44-45H,25H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,37+,38-/m0/s1 C40H52O5 0 Marvin 26.1 7 2026-09-22 +CPD-17665 InChIKey FHWKCLRYHASIMG-JXBZEQIMSA-N Marvin 26.1 7 2026-09-22 +CPD-17666 SMILE C[NH2+][C@H]1[C@H](O)CO[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@@H]1OP([O-])([O-])=O C18H38N4O13P 1 Marvin 26.1 7 2026-09-22 +CPD-17666 InChI InChI=1S/C18H37N4O13P/c1-22-10-7(24)4-31-18(16(10)35-36(28,29)30)34-15-6(20)2-5(19)14(13(15)27)33-17-9(21)12(26)11(25)8(3-23)32-17/h5-18,22-27H,2-4,19-21H2,1H3,(H2,28,29,30)/p+1/t5-,6+,7+,8+,9+,10-,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H38N4O13P 1 Marvin 26.1 7 2026-09-22 +CPD-17666 InChIKey PXSUGBVAGZNENQ-RXPIPMLDSA-O Marvin 26.1 7 2026-09-22 +CPD-17667 SMILE Cc1c2[nH]c3ccccc3c2c(C)c2cnccc12 C17H14N2 0 Marvin 26.1 7 2026-09-22 +CPD-17667 InChI InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 C17H14N2 0 Marvin 26.1 7 2026-09-22 +CPD-17667 InChIKey CTSPAMFJBXKSOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17670 SMILE O[C@H](CC(=O)C([O-])=O)[C@H](O)C([O-])=O C6H6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17670 InChI InChI=1S/C6H8O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2,4,7,9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,4+/m1/s1 C6H6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-17670 InChIKey QUURPCHWPQNNGL-FONMRSAGSA-L Marvin 26.1 7 2026-09-22 +CPD-17672 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O7 0 Marvin 26.1 7 2026-09-22 +CPD-17672 InChI InChI=1S/C48H70O7/c1-33(19-14-15-20-34(2)22-17-25-36(4)27-29-41-38(6)31-40(49)32-47(41,8)9)21-16-23-35(3)24-18-26-37(5)28-30-42(48(10,11)51)55-46-45(53-13)43(50)44(52-12)39(7)54-46/h14-30,39-40,42-46,49-51H,31-32H2,1-13H3/b15-14+,21-16+,22-17+,24-18+,29-27+,30-28+,33-19+,34-20+,35-23+,36-25+,37-26+/t39-,40+,42-,43+,44+,45-,46-/m0/s1 C48H70O7 0 Marvin 26.1 7 2026-09-22 +CPD-17672 InChIKey YNIWMLHSONPLJN-DKXBYFALSA-N Marvin 26.1 7 2026-09-22 +CPD-17673 SMILE CO[C@@H]1[C@H](C)O[C@@H](O[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)O)[C@@H](OC)[C@@H]1O C48H70O6 0 Marvin 26.1 7 2026-09-22 +CPD-17673 InChI InChI=1S/C48H70O6/c1-34(20-14-15-21-35(2)23-17-26-37(4)29-31-41-39(6)28-19-33-47(41,8)9)22-16-24-36(3)25-18-27-38(5)30-32-42(48(10,11)50)54-46-45(52-13)43(49)44(51-12)40(7)53-46/h14-18,20-27,29-32,40,42-46,49-50H,19,28,33H2,1-13H3/b15-14+,22-16+,23-17+,25-18+,31-29+,32-30+,34-20+,35-21+,36-24+,37-26+,38-27+/t40-,42-,43+,44+,45-,46-/m0/s1 C48H70O6 0 Marvin 26.1 7 2026-09-22 +CPD-17673 InChIKey BLYISYDKTSMYSK-GKZFAFHHSA-N Marvin 26.1 7 2026-09-22 +CPD-17674 SMILE C\C(=N/NC(=O)c1ccc(O)cc1)c1ccccc1 C15H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17674 InChI InChI=1S/C15H14N2O2/c1-11(12-5-3-2-4-6-12)16-17-15(19)13-7-9-14(18)10-8-13/h2-10,18H,1H3,(H,17,19)/b16-11+ C15H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-17674 InChIKey UJUZNAWMLQZDEK-LFIBNONCSA-N Marvin 26.1 7 2026-09-22 +CPD-17675 SMILE C\C(=N/N)c1ccccc1 C8H10N2 0 Marvin 26.1 7 2026-09-22 +CPD-17675 InChI InChI=1S/C8H10N2/c1-7(10-9)8-5-3-2-4-6-8/h2-6H,9H2,1H3/b10-7+ C8H10N2 0 Marvin 26.1 7 2026-09-22 +CPD-17675 InChIKey LEXOZHHIDPMMAC-JXMROGBWSA-N Marvin 26.1 7 2026-09-22 +CPD-17676 SMILE Cc1cc(no1)C(=O)NNCc1ccccc1 C12H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-17676 InChI InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16) C12H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-17676 InChIKey XKFPYPQQHFEXRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChIKey IMAGWKUTFZRWSB-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +CPD-17681 SMILE CN(N)C=O C2H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-17681 InChI InChI=1S/C2H6N2O/c1-4(3)2-5/h2H,3H2,1H3 C2H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-17681 InChIKey RSFOTOSOKJMMCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17682 SMILE CNN CH6N2 0 Marvin 26.1 7 2026-09-22 +CPD-17682 InChI InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3 CH6N2 0 Marvin 26.1 7 2026-09-22 +CPD-17682 InChIKey HDZGCSFEDULWCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17683 SMILE OC(=N)c1ccccc1 C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-17683 InChI InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-17683 InChIKey KXDAEFPNCMNJSK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17684 SMILE NC(=O)c1ccc(O)cc1 C7H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17684 InChI InChI=1S/C7H7NO2/c8-7(10)5-1-3-6(9)4-2-5/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17684 InChIKey QXSAKPUBHTZHKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(9-16)7-12(17)8-14(15,2)3/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-22 +CPD-17688 InChIKey ZGHRCSAIMSBFLK-IQSISOBESA-M Marvin 26.1 7 2026-09-22 +CPD-17689 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#CBr)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17689 InChI InChI=1S/C27H36BrClN2O4/c1-21(12-14-23(20-29)10-5-4-8-17-28)9-6-7-11-25(32)30-18-16-24(35-3)19-27(34)31-22(2)13-15-26(31)33/h6,9,13,15,19-22H,4-5,7,10-12,14,16,18H2,1-3H3,(H,30,32)/p-1/b9-6+,23-20+,24-19+/t21?,22-/m0/s1 C27H35BrClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17689 InChIKey NAIKIJSSBJHCBL-VIPNTUGYSA-M Marvin 26.1 7 2026-09-22 +CPD-17690 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC#C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17690 InChI InChI=1S/C27H37ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h1,8,10,14,16,19-22H,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H36ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17690 InChIKey KZVHAGNFWJIOMX-YIEYWENTSA-M Marvin 26.1 7 2026-09-22 +CPD-17691 SMILE CO\C(CCN=C([O-])CC\C=C\C(C)CC\C(CCCC=C)=C\Cl)=C\C(=O)N1[C@@H](C)C=CC1=O C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17691 InChI InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/p-1/b10-8+,23-20+,24-19+/t21?,22-/m0/s1 C27H38ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17691 InChIKey PRVBXXHHHXSICY-YIEYWENTSA-M Marvin 26.1 7 2026-09-22 +CPD-17692 SMILE COc1ccc(C[C@H](N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N=C([O-])[C@H](Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC#C)C([O-])=N)cc1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17692 InChI InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47)/p-2/t27?,28?,29-,30-,34-,35-/m0/s1 C40H55N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17692 InChIKey BRWIYXLUWTZWGU-PBQPNXEGSA-L Marvin 26.1 7 2026-09-22 +CPD-17693 SMILE [O-]C(=O)CCCC#C C6H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17693 InChI InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h1H,3-5H2,(H,7,8)/p-1 C6H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-17693 InChIKey VPFMEXRVUOPYRG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17694 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC=C C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17694 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h4,14-16,20-22,26,37-38H,1,5-13H2,2-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17694 InChIKey XJYWAWGKEAAUIX-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +CPD-17696 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@]11CC[C@H](C)C[NH2+]1 C50H84NO21 1 Marvin 26.1 7 2026-09-22 +CPD-17696 InChI InChI=1S/C50H83NO21/c1-20-7-12-50(51-15-20)21(2)32-28(72-50)14-26-24-6-5-22-13-23(8-10-48(22,3)25(24)9-11-49(26,32)4)65-45-40(63)37(60)41(31(18-54)68-45)69-47-43(71-46-39(62)36(59)34(57)29(16-52)66-46)42(35(58)30(17-53)67-47)70-44-38(61)33(56)27(55)19-64-44/h20-47,51-63H,5-19H2,1-4H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50-/m0/s1 C50H84NO21 1 Marvin 26.1 7 2026-09-22 +CPD-17696 InChIKey REJLGAUYTKNVJM-SGXCCWNXSA-O Marvin 26.1 7 2026-09-22 +CPD-17697 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +CPD-17697 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +CPD-17697 InChIKey XYNPYHXGMWJBLV-VXPJTDKGSA-O Marvin 26.1 7 2026-09-22 +CPD-17698 SMILE COc1cc(\C=C\C(\O)=N\CCCC[NH2+]CCC\N=C(/[O-])\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C29H39N3O8 0 Marvin 26.1 7 2026-09-22 +CPD-17698 InChI InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/b10-8+,11-9+ C29H39N3O8 0 Marvin 26.1 7 2026-09-22 +CPD-17698 InChIKey PMOOGLRNGWRADJ-GFULKKFKSA-N Marvin 26.1 7 2026-09-22 +CPD-17699 SMILE O\C(\C=C\c1ccc(O)cc1)=N/CCCC[NH2+]CCC\N=C(/[O-])\C=C\c1ccc(O)cc1 C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-17699 InChI InChI=1S/C25H31N3O4/c29-22-10-4-20(5-11-22)8-14-24(31)27-18-2-1-16-26-17-3-19-28-25(32)15-9-21-6-12-23(30)13-7-21/h4-15,26,29-30H,1-3,16-19H2,(H,27,31)(H,28,32)/b14-8+,15-9+ C25H31N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-17699 InChIKey QYBCBMVQSCJMSA-VOMDNODZSA-N Marvin 26.1 7 2026-09-22 +CPD-177 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O16P2R2 -3 Marvin 26.1 7 2026-09-22 +CPD-17700 SMILE [NH3+][C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12)C([O-])=O C16H28N4O4S 0 Marvin 26.1 7 2026-09-22 +CPD-17700 InChI InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 C16H28N4O4S 0 Marvin 26.1 7 2026-09-22 +CPD-17700 InChIKey BAQMYDQNMFBZNA-MNXVOIDGSA-N Marvin 26.1 7 2026-09-22 +CPD-17701 SMILE OC1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H15NO19S3 -4 Marvin 26.1 7 2026-09-22 +CPD-17701 InChI InChI=1S/C12H19NO19S3/c14-3-1-4(10(16)17)30-12(8(3)32-35(25,26)27)31-9-5(2-28-34(22,23)24)29-11(18)6(7(9)15)13-33(19,20)21/h1,3,5-9,11-15,18H,2H2,(H,16,17)(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H15NO19S3 -4 Marvin 26.1 7 2026-09-22 +CPD-17701 InChIKey LRPGJWKAYQRIAQ-NODFLXBDSA-J Marvin 26.1 7 2026-09-22 +CPD-17702 SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H17NO13S -2 Marvin 26.1 7 2026-09-22 +CPD-17702 InChI InChI=1S/C12H19NO13S/c14-2-5-9(8(17)6(11(20)24-5)13-27(21,22)23)26-12-7(16)3(15)1-4(25-12)10(18)19/h1,3,5-9,11-17,20H,2H2,(H,18,19)(H,21,22,23)/p-2/t3-,5+,6+,7+,8+,9+,11?,12-/m0/s1 C12H17NO13S -2 Marvin 26.1 7 2026-09-22 +CPD-17702 InChIKey BWLVBDNSYNAYLV-NODFLXBDSA-L Marvin 26.1 7 2026-09-22 +CPD-17703 SMILE COC\C=C\c1ccc(O)c(OC)c1 C11H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-17703 InChI InChI=1S/C11H14O3/c1-13-7-3-4-9-5-6-10(12)11(8-9)14-2/h3-6,8,12H,7H2,1-2H3/b4-3+ C11H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-17703 InChIKey SBENKNZHVXGNTP-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +CPD-17704 SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17704 InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-17704 InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +CPD-17705 SMILE OC1OC(=C[C@H](O)[C@@H]1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17705 InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1/t2-,4-,6?/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17705 InChIKey IAKKJSVSFCTLRY-CXNXMFLNSA-M Marvin 26.1 7 2026-09-22 +CPD-17706 SMILE O[C@H]1O[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O[C@H]3OC(=C[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)C([O-])=O C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-17706 InChI InChI=1S/C18H24O18/c19-2-1-3(13(25)26)32-17(4(2)20)34-10-6(22)8(24)18(36-12(10)15(29)30)35-9-5(21)7(23)16(31)33-11(9)14(27)28/h1-2,4-12,16-24,31H,(H,25,26)(H,27,28)(H,29,30)/p-3/t2-,4+,5+,6+,7+,8+,9+,10+,11-,12-,16-,17+,18-/m0/s1 C18H21O18 -3 Marvin 26.1 7 2026-09-22 +CPD-17706 InChIKey OJSLFVXSYWEYPC-JKDSQNFWSA-K Marvin 26.1 7 2026-09-22 +CPD-17707 SMILE O[C@@H]1OC([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17707 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8?,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17707 InChIKey LLVVMXFNKAHVEZ-SJJWUPISSA-L Marvin 26.1 7 2026-09-22 +CPD-17708 SMILE O[C@@H]1O[C@@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17708 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8-,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17708 InChIKey LLVVMXFNKAHVEZ-RFLUTDSNSA-L Marvin 26.1 7 2026-09-22 +CPD-17709 SMILE O[C@@H]1O[C@H]([C@@H](O[C@@H]2OC(=C[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O)[C@@H]1O)C([O-])=O C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17709 InChI InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4-,5+,6-,7-,8+,11+,12-/m0/s1 C12H14O12 -2 Marvin 26.1 7 2026-09-22 +CPD-17709 InChIKey LLVVMXFNKAHVEZ-XSQSUDTOSA-L Marvin 26.1 7 2026-09-22 +CPD-1771 SMILE CC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-1771 InChI InChI=1S/C9H16N2O5/c1-5(12)11-7(9(15)16)4-2-3-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-1771 InChIKey KYVLWJXMCBZDRL-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-17711 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C52H76N7O16 -5 Marvin 26.1 7 2026-09-22 +CPD-17711 InChI InChI=1S/C52H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-38(65)53-35-26-37(64)48(71)57-50(73)42-43(66)29(2)27-59(42)52(75)40(31(4)61)55-49(72)41(45(68)44(67)32-21-23-33(62)24-22-32)56-47(70)36-25-34(63)28-58(36)51(74)39(30(3)60)54-46(35)69/h9-10,12-13,21-24,29-31,34-37,39-45,48,60-64,66-68,71H,5-8,11,14-20,25-28H2,1-4H3,(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,73)/p-5/b10-9-,13-12-/t29-,30+,31+,34+,35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O16 -5 Marvin 26.1 7 2026-09-22 +CPD-17711 InChIKey FAUOJMHVEYMQQG-HVYQDZECSA-I Marvin 26.1 7 2026-09-22 +CPD-17712 SMILE [O-]C1=[NH+][C-]2C([O-])=[NH+]C(=[NH2+])NC2=NC1 C6H7N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-17712 InChI InChI=1S/C6H7N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h9,12H,1H2,(H3,7,8,10,11,13) C6H7N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-17712 InChIKey XMGJAINNZGPNJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17713 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17713 InChI InChI=1S/C12H19NO16S2/c14-2-5-9(7(16)6(11(19)26-5)13-30(20,21)22)28-12-8(29-31(23,24)25)3(15)1-4(27-12)10(17)18/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17713 InChIKey GSYQGRODWXMUOO-GYBHJADLSA-K Marvin 26.1 7 2026-09-22 +CPD-17714 SMILE O[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O C12H16NO16S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17714 InChI InChI=1S/C12H19NO16S2/c14-3-1-4(10(17)18)28-12(7(3)15)29-9-5(2-26-31(23,24)25)27-11(19)6(8(9)16)13-30(20,21)22/h1,3,5-9,11-16,19H,2H2,(H,17,18)(H,20,21,22)(H,23,24,25)/p-3/t3-,5+,6+,7+,8+,9+,11-,12-/m0/s1 C12H16NO16S2 -3 Marvin 26.1 7 2026-09-22 +CPD-17714 InChIKey ZUXXVUFLLSQMNG-GYBHJADLSA-K Marvin 26.1 7 2026-09-22 +CPD-1772 SMILE [NH3+]CC=O C2H6NO 1 Marvin 26.1 7 2026-09-22 +CPD-1772 InChI InChI=1S/C2H5NO/c3-1-2-4/h2H,1,3H2/p+1 C2H6NO 1 Marvin 26.1 7 2026-09-22 +CPD-1772 InChIKey LYIIBVSRGJSHAV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-17722 SMILE C[C@H]1C[NH2+][C@@H](C1)C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17722 InChI InChI=1S/C6H11NO2/c1-4-2-5(6(8)9)7-3-4/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5+/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17722 InChIKey KKJQZEWNZXRJFG-UHNVWZDZSA-N Marvin 26.1 7 2026-09-22 +CPD-17723 SMILE C[C@@H](CO)C[C@H]([NH3+])C([O-])=O C6H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17723 InChI InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1 C6H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17723 InChIKey SDCAQJCTUOFAKD-UHNVWZDZSA-N Marvin 26.1 7 2026-09-22 +CPD-17724 SMILE C[C@H](C[C@H]([NH3+])C([O-])=O)C(O)O C6H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17724 InChI InChI=1S/C6H13NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-5,8-9H,2,7H2,1H3,(H,10,11)/t3-,4+/m1/s1 C6H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17724 InChIKey XUCOLQITPSNBGF-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +CPD-17725 SMILE C[C@@H]1C[C@H](N=C1)C([O-])=O C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-17725 InChI InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h3-5H,2H2,1H3,(H,8,9)/p-1/t4-,5+/m1/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-17725 InChIKey GSYWFASSLUGNSS-UHNVWZDZSA-M Marvin 26.1 7 2026-09-22 +CPD-17726 SMILE Oc1ccc(CC(O)(CC([O-])=O)C([O-])=O)cc1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17726 InChI InChI=1S/C11H12O6/c12-8-3-1-7(2-4-8)5-11(17,10(15)16)6-9(13)14/h1-4,12,17H,5-6H2,(H,13,14)(H,15,16)/p-2/t11-/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17726 InChIKey XLGKDRSWPCQYAB-NSHDSACASA-L Marvin 26.1 7 2026-09-22 +CPD-17727 SMILE O[C@H]([C@H](Cc1ccc(O)cc1)C([O-])=O)C([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17727 InChI InChI=1S/C11H12O6/c12-7-3-1-6(2-4-7)5-8(10(14)15)9(13)11(16)17/h1-4,8-9,12-13H,5H2,(H,14,15)(H,16,17)/p-2/t8-,9+/m0/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17727 InChIKey HEBRDBXKSZUFPH-DTWKUNHWSA-L Marvin 26.1 7 2026-09-22 +CPD-17728 SMILE Oc1ccc(CCC(=O)C([O-])=O)cc1 C10H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17728 InChI InChI=1S/C10H10O4/c11-8-4-1-7(2-5-8)3-6-9(12)10(13)14/h1-2,4-5,11H,3,6H2,(H,13,14)/p-1 C10H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17728 InChIKey OZEGCCCPLQVTEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17729 SMILE [NH3+][C@@H](CCc1ccc(O)cc1)C([O-])=O C10H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17729 InChI InChI=1S/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17729 InChIKey LOOZZTFGSTZNRX-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-17730 SMILE [NH3+][C@@H]([C@@H](O)Cc1ccc(O)cc1)C([O-])=O C10H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17730 InChI InChI=1S/C10H13NO4/c11-9(10(14)15)8(13)5-6-1-3-7(12)4-2-6/h1-4,8-9,12-13H,5,11H2,(H,14,15)/t8-,9-/m0/s1 C10H13NO4 0 Marvin 26.1 7 2026-09-22 +CPD-17730 InChIKey IRLFMJGPFKJRHJ-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +CPD-17731 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C28H44N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-17731 InChI InChI=1S/C28H44N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(34)41-42(37,38)39-18-21-24(35)25(36)28(40-21)33-20-32-23-26(29)30-19-31-27(23)33/h6-7,9-10,19-21,24-25,28,35-36H,2-5,8,11-18H2,1H3,(H,37,38)(H2,29,30,31)/b7-6-,10-9-/t21-,24-,25-,28-/m1/s1 C28H44N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-17731 InChIKey QVDHMNHQFWWZID-XXLPZNOGSA-N Marvin 26.1 7 2026-09-22 +CPD-17732 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17733 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C37H67N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17734 SMILE CCCCCCCCOc1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C49H67N7O17 -4 Marvin 26.1 7 2026-09-22 +CPD-17734 InChI InChI=1S/C49H71N7O17/c1-5-6-7-8-9-10-19-73-31-17-13-28(14-18-31)42(65)50-32-21-34(61)45(68)54-47(70)38-39(62)24(2)22-56(38)49(72)36(26(4)58)52-46(69)37(41(64)40(63)27-11-15-29(59)16-12-27)53-44(67)33-20-30(60)23-55(33)48(71)35(25(3)57)51-43(32)66/h11-18,24-26,30,32-41,45,57-64,68H,5-10,19-23H2,1-4H3,(H,50,65)(H,51,66)(H,52,69)(H,53,67)(H,54,70)/p-4/t24-,25+,26+,30+,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,45+/m0/s1 C49H67N7O17 -4 Marvin 26.1 7 2026-09-22 +CPD-17734 InChIKey ZKZKCEAHVFVZDJ-MTUMARHDSA-J Marvin 26.1 7 2026-09-22 +CPD-17735 SMILE CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C58H69N7O17 -4 Marvin 26.1 7 2026-09-22 +CPD-17735 InChI InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/p-4/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1 C58H69N7O17 -4 Marvin 26.1 7 2026-09-22 +CPD-17735 InChIKey JHVAMHSQVVQIOT-MFAJLEFUSA-J Marvin 26.1 7 2026-09-22 +CPD-17736 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](NCC[NH3+])N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC[NH3+] C52H85N10O15 -3 Marvin 26.1 7 2026-09-22 +CPD-17736 InChI InChI=1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/p-3/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1 C52H85N10O15 -3 Marvin 26.1 7 2026-09-22 +CPD-17736 InChIKey JYIKNQVWKBUSNH-WVDDFWQHSA-K Marvin 26.1 7 2026-09-22 +CPD-17737 SMILE CCCCCOc1ccc(cc1)-c1cc(no1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)c(OS([O-])(=O)=O)c1)[C@H](O)CC([O-])=N C56H65N9O23S -6 Marvin 26.1 7 2026-09-22 +CPD-17737 InChI InChI=1S/C56H71N9O23S/c1-4-5-6-17-86-32-14-11-28(12-15-32)39-21-33(63-87-39)27-7-9-29(10-8-27)49(75)58-34-20-38(70)52(78)62-54(80)45-46(72)25(2)23-65(45)56(82)43(37(69)22-41(57)71)60-53(79)44(48(74)47(73)30-13-16-36(68)40(18-30)88-89(83,84)85)61-51(77)35-19-31(67)24-64(35)55(81)42(26(3)66)59-50(34)76/h7-16,18,21,25-26,31,34-35,37-38,42-48,52,66-70,72-74,78H,4-6,17,19-20,22-24H2,1-3H3,(H2,57,71)(H,58,75)(H,59,76)(H,60,79)(H,61,77)(H,62,80)(H,83,84,85)/p-6/t25-,26+,31+,34-,35-,37+,38+,42-,43-,44-,45-,46-,47-,48-,52+/m0/s1 C56H65N9O23S -6 Marvin 26.1 7 2026-09-22 +CPD-17737 InChIKey PIEUQSKUWLMALL-YABMTYFHSA-H Marvin 26.1 7 2026-09-22 +CPD-17738 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C51H76N8O17 -6 Marvin 26.1 7 2026-09-22 +CPD-17738 InChI InChI=1S/C51H82N8O17/c1-6-25(2)19-26(3)13-11-9-7-8-10-12-14-37(66)53-32-21-35(64)47(72)57-49(74)41-42(67)27(4)23-59(41)51(76)39(34(63)22-36(52)65)55-48(73)40(44(69)43(68)29-15-17-30(61)18-16-29)56-46(71)33-20-31(62)24-58(33)50(75)38(28(5)60)54-45(32)70/h15-18,25-28,31-35,38-44,47,60-64,67-69,72H,6-14,19-24H2,1-5H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)/p-6/t25-,26+,27-,28+,31+,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,44-,47+/m0/s1 C51H76N8O17 -6 Marvin 26.1 7 2026-09-22 +CPD-17738 InChIKey DFQUSLQYURJBIT-KGPSKUFKSA-H Marvin 26.1 7 2026-09-22 +CPD-17739 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1CCCN=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O13 -5 Marvin 26.1 7 2026-09-22 +CPD-17739 InChI InChI=1S/C52H81N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-41(65)54-38-21-20-27-53-50(70)45-46(66)32(2)30-59(45)52(72)43(34(4)61)56-49(69)44(40(64)28-35-23-25-36(62)26-24-35)57-48(68)39-29-37(63)31-58(39)51(71)42(33(3)60)55-47(38)67/h9-10,12-13,23-26,32-34,37-40,42-46,60-64,66H,5-8,11,14-22,27-31H2,1-4H3,(H,53,70)(H,54,65)(H,55,67)(H,56,69)(H,57,68)/p-5/b10-9-,13-12-/t32-,33+,34+,37+,38-,39-,40+,42-,43-,44-,45-,46-/m0/s1 C52H76N7O13 -5 Marvin 26.1 7 2026-09-22 +CPD-17739 InChIKey AWKGNDBMYLFLDS-ORVOSXBPSA-I Marvin 26.1 7 2026-09-22 +CPD-1774 SMILE [NH3+][C@@H](CC(=C)C([O-])=O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-1774 InChI InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t4-/m0/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-1774 InChIKey RCCMXKJGURLWPB-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-17740 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)Cc1ccc(O)cc1)[C@@H](C)O C52H76N7O15 -5 Marvin 26.1 7 2026-09-22 +CPD-17740 InChI InChI=1S/C52H81N7O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(66)53-36-27-39(65)48(70)57-50(72)44-45(67)30(2)28-59(44)52(74)42(32(4)61)55-49(71)43(38(64)25-33-21-23-34(62)24-22-33)56-47(69)37-26-35(63)29-58(37)51(73)41(31(3)60)54-46(36)68/h9-10,12-13,21-24,30-32,35-39,41-45,48,60-65,67,70H,5-8,11,14-20,25-29H2,1-4H3,(H,53,66)(H,54,68)(H,55,71)(H,56,69)(H,57,72)/p-5/b10-9-,13-12-/t30-,31+,32+,35+,36-,37-,38+,39+,41-,42-,43-,44-,45-,48+/m0/s1 C52H76N7O15 -5 Marvin 26.1 7 2026-09-22 +CPD-17740 InChIKey NZZDHXBKVFENNY-YBPCKFEPSA-I Marvin 26.1 7 2026-09-22 +CPD-17741 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)N[C@@H](CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C41H74N6O12PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17742 SMILE O[C@@H]1C[NH2+][C@H](C1)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17742 InChI InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17742 InChIKey PMMYEEVYMWASQN-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +CPD-17743 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H81N7O14PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17744 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H92N8O17PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17745 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-22 +CPD-17745 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9-,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-22 +CPD-17745 InChIKey LBSDDQJYJWODJH-NVOLGBCMSA-L Marvin 26.1 7 2026-09-22 +CPD-17746 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H99N9O19PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17747 SMILE C[C@H]1C[NH2+][C@@H]([C@H]1O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17747 InChI InChI=1S/C6H11NO3/c1-3-2-7-4(5(3)8)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/t3-,4-,5-/m0/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17747 InChIKey COHFSKKGVFGDFH-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +CPD-17748 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H18O14S -2 Marvin 26.1 7 2026-09-22 +CPD-17748 InChI InChI=1S/C12H20O14S/c1-2-7(8(26-27(20,21)22)6(16)11(19)23-2)24-12-5(15)3(13)4(14)9(25-12)10(17)18/h2-9,11-16,19H,1H3,(H,17,18)(H,20,21,22)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11?,12+/m0/s1 C12H18O14S -2 Marvin 26.1 7 2026-09-22 +CPD-17748 InChIKey LBSDDQJYJWODJH-HUWNUUACSA-L Marvin 26.1 7 2026-09-22 +CPD-17749 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O C11H19O12S -1 Marvin 26.1 7 2026-09-22 +CPD-17749 InChI InChI=1S/C11H20O12S/c1-3-8(22-11-6(14)5(13)4(12)2-20-11)9(23-24(17,18)19)7(15)10(16)21-3/h3-16H,2H2,1H3,(H,17,18,19)/p-1/t3-,4+,5-,6+,7+,8-,9-,10?,11-/m0/s1 C11H19O12S -1 Marvin 26.1 7 2026-09-22 +CPD-17749 InChIKey XHUMMILEZMVFRA-LTNZHTCXSA-M Marvin 26.1 7 2026-09-22 +CPD-17750 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NC(CCC[NH3+])C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H]([C@@H](O)Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C[C@H](C)[C@H](O)[C@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H108N10O21PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17751 SMILE C[C@@H]1OC(O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C12H16O13S -2 Marvin 26.1 7 2026-09-22 +CPD-17751 InChI InChI=1S/C12H18O13S/c1-3-8(9(25-26(19,20)21)7(15)11(18)22-3)24-12-6(14)4(13)2-5(23-12)10(16)17/h2-4,6-9,11-15,18H,1H3,(H,16,17)(H,19,20,21)/p-2/t3-,4-,6+,7+,8-,9-,11?,12-/m0/s1 C12H16O13S -2 Marvin 26.1 7 2026-09-22 +CPD-17751 InChIKey YOCWOYORQFBFGS-OUQSQDBLSA-L Marvin 26.1 7 2026-09-22 +CPD-17752 SMILE [O-][N+](=O)c1ccc2oncc2c1 C7H4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-17752 InChI InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H C7H4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-17752 InChIKey TWOYWCWKYDYTIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17753 SMILE [O-]c1ccc(cc1C#N)[N+]([O-])=O C7H3N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17753 InChI InChI=1S/C7H4N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H/p-1 C7H3N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17753 InChIKey MPQNPFJBRPRBFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17755 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-17755 InChI InChI=1S/C14H21NO11/c1-4(17)15-8-10(20)11(7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/p-2/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H19NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-17755 InChIKey URUDPLVSVSVLMS-SQXQUMBFSA-L Marvin 26.1 7 2026-09-22 +CPD-17756 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-17756 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-10(19)11(7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11-,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-17756 InChIKey SWAAHAFLSKFYKD-SQXQUMBFSA-K Marvin 26.1 7 2026-09-22 +CPD-17757 SMILE CC([O-])=N[C@H]1C(O)O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-17757 InChI InChI=1S/C14H21NO14S/c1-4(16)15-8-11(10(19)7(27-13(8)22)3-26-30(23,24)25)29-14-9(18)5(17)2-6(28-14)12(20)21/h2,5,7-11,13-14,17-19,22H,3H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)/p-3/t5-,7+,8+,9+,10+,11+,13?,14-/m0/s1 C14H18NO14S -3 Marvin 26.1 7 2026-09-22 +CPD-17757 InChIKey BUJZTFINDCQRGP-ZDLRKIOHSA-K Marvin 26.1 7 2026-09-22 +CPD-17759 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2c(O)c1C C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17759 InChI InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-38,40-42H,4-6H2,1-2H3,(H6,28,29,30,33,34,39,43,44,45,46,47,48)/p-3/t12-,13+,14+,19-,20+,21+,26+/m0/s1 C27H30N9O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17759 InChIKey RUQAFCODKUVPLP-OKXKTURISA-K Marvin 26.1 7 2026-09-22 +CPD-1776 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-1776 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-1776 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-17760 SMILE O.O.[SeH-].[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H28MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-22 +CPD-17760 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-3/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H28MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-22 +CPD-17760 InChIKey HBTFWEJFBKHUKK-MQPNXHJTSA-K Marvin 26.1 7 2026-09-22 +CPD-17761 SMILE CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O C18H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-17761 InChI InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3 C18H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-17761 InChIKey APNQQQRDLMWNLM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17762 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-17762 InChI InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38-,39-,40-,41-,42-,43-/m1/s1 C43H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-17762 InChIKey ISDBCJSGCHUHFI-UMZPFTBHSA-N Marvin 26.1 7 2026-09-22 +CPD-17763 SMILE C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@H](CO)COCC[C@H](C)CCC1 C86H172O6 0 Marvin 26.1 7 2026-09-22 +CPD-17763 InChI InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3 C86H172O6 0 Marvin 26.1 7 2026-09-22 +CPD-17763 InChIKey VMHUDYKDOMRJOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17764 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)COP([O-])([O-])=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C46H77O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17764 InChI InChI=1S/C46H80O11P2/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-53-35-46(36-57-59(51,52)56-34-45(47)33-55-58(48,49)50)54-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h17-18,21-22,25-26,29-30,45-47H,11-16,19-20,23-24,27-28,31-36H2,1-10H3,(H,51,52)(H2,48,49,50)/p-3/b39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+/m1/s1 C46H77O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17764 InChIKey WUTGTEBDFLXELE-FJPWGQKQSA-K Marvin 26.1 7 2026-09-22 +CPD-17766 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O8P -1 Marvin 26.1 7 2026-09-22 +CPD-17766 InChI InChI=1S/C46H95O8P/c1-37(2)17-11-19-39(5)21-13-23-41(7)25-15-27-43(9)29-31-51-35-46(36-54-55(49,50)53-34-45(48)33-47)52-32-30-44(10)28-16-26-42(8)24-14-22-40(6)20-12-18-38(3)4/h37-48H,11-36H2,1-10H3,(H,49,50)/p-1/t39-,40-,41-,42-,43-,44-,45-,46+/m1/s1 C46H94O8P -1 Marvin 26.1 7 2026-09-22 +CPD-17766 InChIKey AFYVWQWWQKSZEV-XOXLRZKWSA-M Marvin 26.1 7 2026-09-22 +CPD-17767 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C43H71O6PR -1 Marvin 26.1 7 2026-09-22 +CPD-17768 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C43H87O6PR -1 Marvin 26.1 7 2026-09-22 +CPD-17769 SMILE Oc1c([O-])cc2C(=O)Oc3c(O)c([O-])cc4C(=O)Oc1c2-c34 C14H4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-17769 InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H/p-2 C14H4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-17769 InChIKey AFSDNFLWKVMVRB-UHFFFAOYSA-L 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O[C@@H]1CO[C@@]2(O)C[C@@]34[C@H]5c6c(O[C@@]5(O)C(O)(O)C(O)(O)[C@H]3O[C@@H]12)c(O)c(O)cc6C(=O)O[C@H]1[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(O)cc3C(=O)O[C@H]1[C@@H]2OC4=O C46H37O32 -1 Marvin 26.1 7 2026-09-22 +CPD-17771 InChI InChI=1S/C46H38O32/c47-13-1-9(2-14(48)23(13)53)35(59)77-39-32-31-29(19(72-39)7-70-36(60)10-3-15(49)24(54)27(57)20(10)21-11(37(61)73-31)4-16(50)25(55)28(21)58)75-41(63)42-8-43(64)34(18(52)6-71-43)76-40(42)44(65,66)46(68,69)45(67)33(42)22-12(38(62)74-32)5-17(51)26(56)30(22)78-45/h1-5,18-19,29,31-34,39-40,47-58,64-69H,6-8H2/p-1/t18-,19-,29-,31+,32-,33-,34+,39+,40+,42-,43+,45-/m1/s1 C46H37O32 -1 Marvin 26.1 7 2026-09-22 +CPD-17771 InChIKey VISRMSOIXCRLBK-KEUKPHDASA-M Marvin 26.1 7 2026-09-22 +CPD-17772 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c([O-])c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C34H23O22 -1 Marvin 26.1 7 2026-09-22 +CPD-17772 InChI InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/p-1/t14-,27-,28+,29-,34?/m1/s1 C34H23O22 -1 Marvin 26.1 7 2026-09-22 +CPD-17772 InChIKey IYMHVUYNBVWXKH-ZITZVVOASA-M Marvin 26.1 7 2026-09-22 +CPD-17774 SMILE Oc1cc(C([O-])=O)c(c(O)c1O)-c1c(O)c(O)c(O)cc1C([O-])=O C14H8O10 -2 Marvin 26.1 7 2026-09-22 +CPD-17774 InChI InChI=1S/C14H10O10/c15-5-1-3(13(21)22)7(11(19)9(5)17)8-4(14(23)24)2-6(16)10(18)12(8)20/h1-2,15-20H,(H,21,22)(H,23,24)/p-2 C14H8O10 -2 Marvin 26.1 7 2026-09-22 +CPD-17774 InChIKey MFTSECOLKFLUSD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-17775 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@@H]([NH3+])C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O C34H48N7O15 -3 Marvin 26.1 7 2026-09-22 +CPD-17775 InChI InChI=1S/C34H51N7O15/c1-12-10-41-24(25(12)47)32(54)39-30(52)20(46)9-18(35)28(50)36-21(13(2)42)33(55)40-11-17(45)8-19(40)29(51)38-23(31(53)37-22(14(3)43)34(41)56)27(49)26(48)15-4-6-16(44)7-5-15/h4-7,12-14,17-27,30,42-49,52H,8-11,35H2,1-3H3,(H,36,50)(H,37,53)(H,38,51)(H,39,54)/p-3/t12-,13+,14+,17+,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-,30+/m0/s1 C34H48N7O15 -3 Marvin 26.1 7 2026-09-22 +CPD-17775 InChIKey BLKJKIJFNJAQIZ-UMDMRRTDSA-K Marvin 26.1 7 2026-09-22 +CPD-17776 SMILE O[C@H]1[C@@H]2OC(=O)c3c1c(O)c(O)c(O)c3-c1c(O)c(O)c(O)c3-c4c(O)c([O-])c(O)cc4C(=O)O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(O)c(O)c(O)cc5C(=O)O[C@H]4[C@@H]2OC(=O)c13 C41H25O26 -1 Marvin 26.1 7 2026-09-22 +CPD-17776 InChI InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/p-1/t11-,31-,34-,35+,36+/m1/s1 C41H25O26 -1 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Oc1cc(cc(O)c1O)C(=O)Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 C76H51O46 -1 Marvin 26.1 7 2026-09-22 +CPD-17778 InChI InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/p-1/t52-,63-,64+,65-,76+/m1/s1 C76H51O46 -1 Marvin 26.1 7 2026-09-22 +CPD-17778 InChIKey LRBQNJMCXXYXIU-PPKXGCFTSA-M Marvin 26.1 7 2026-09-22 +CPD-17779 SMILE OC1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c([O-])cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12 C41H23O26 -3 Marvin 26.1 7 2026-09-22 +CPD-17779 InChI InChI=1S/C41H26O26/c42-12-1-7-18(26(51)22(12)47)19-8(2-13(43)23(48)27(19)52)39(58)67-35-34(66-38(7)57)32-17(62-41(35)60)6-61-36(55)11-5-14(44)24(49)29(54)30(11)63-31-16(46)4-9-20(28(31)53)21-10(40(59)64-32)3-15(45)25(50)33(21)65-37(9)56/h1-5,17,32,34-35,41-54,60H,6H2/p-3/t17-,32-,34+,35-,41?/m1/s1 C41H23O26 -3 Marvin 26.1 7 2026-09-22 +CPD-17779 InChIKey OAZHOQDMOPZBMN-RBKPYHMISA-K Marvin 26.1 7 2026-09-22 +CPD-17780 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3Oc3c([O-])cc4C(=O)Oc5c(O)c(O)cc(c5-c4c3[O-])C(=O)O[C@H]2[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H30O30 -2 Marvin 26.1 7 2026-09-22 +CPD-17780 InChI 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2026-09-22 +CPD-17813 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h7-8,16-17,24-26,30-32,36,47-48H,4-6,9-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b8-7-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17813 InChIKey AMSSMXHTRODKSM-FYYFNCOUSA-I Marvin 26.1 7 2026-09-22 +CPD-17814 SMILE CCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17814 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-26,30-32,36,45,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17814 InChIKey SHGDVNGLFXVIAK-BFVORPHASA-I Marvin 26.1 7 2026-09-22 +CPD-17815 SMILE CCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17815 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h7-8,23-24,26,30-32,36,48-49H,4-6,9-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b8-7-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-17815 InChIKey LGTVDWICXIBIOI-UBPKJMQESA-I Marvin 26.1 7 2026-09-22 +CPD-17818 SMILE CCCCCCCCCCCCCCOC(C)=O C16H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-17818 InChI InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-15H2,1-2H3 C16H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-17818 InChIKey IOUUIFSIQMVYKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1782 SMILE NC(C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-1782 InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-1782 InChIKey PECYZEOJVXMISF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17820 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17820 InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17820 InChIKey UFPHFKCTOZIAFY-RTRZQXHFSA-L Marvin 26.1 7 2026-09-22 +CPD-17821 SMILE C[C@@H](O)[C@@H](O)[C@@H](O)CC=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-17821 InChI InChI=1S/C6H12O4/c1-4(8)6(10)5(9)2-3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-17821 InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-22 +CPD-17822 SMILE C[C@@H]1O[C@H](O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-17822 InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-17822 InChIKey FDWRIIDFYSUTDP-FSIIMWSLSA-N Marvin 26.1 7 2026-09-22 +CPD-17823 SMILE COC([O-])=N[C@H]1[C@@H](C)O[C@H](C[C@]1(C)[N+]([O-])=O)O[C@H]1C\C=C(C)/[C@@H]2C=C[C@@H]3[C@@H](O[C@H]4C[C@@H](O[C@H]5CC[C@@H](O[C@H]6C[C@@H](O)[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@H](C)O6)[C@H](C)O5)[C@@H](OC(C)=O)[C@H](C)O4)[C@@H](C)C[C@H](C)[C@H]3[C@]2(C)C(=O)C2=C([O-])OC3(C=C(C[C@H](O)[C@H]3\C=C1/C)C=O)C2=O C67H94N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-17823 InChI InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-74,77H,17-22,24-26,28H2,1-13H3,(H,68,78)/p-2/b30-14-,31-23+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H94N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-17823 InChIKey KAJYHKRSEVHEGX-HCQSHQBASA-L Marvin 26.1 7 2026-09-22 +CPD-17824 SMILE CO[C@@H]1[C@H](O)C[C@@H](O[C@H]2[C@H](C)O[C@H](C[C@H]2O[C@H]2C[C@@H](O)[C@@H](O)[C@H](C)O2)O[C@@H]2C[C@H](O[C@H]3[C@@H](C)C[C@H](C)[C@@H]4[C@@H]3C=C[C@H]3\C(C)=C/C[C@H](O[C@H]5C[C@@](C)([C@@H](N=C([O-])OC)[C@@H](C)O5)[N+]([O-])=O)\C(C)=C\[C@@H]5C=C(CO)[C@H](C)CC55OC([O-])=C(C5=O)C(=O)[C@@]43C)O[C@@H](C)[C@@H]2O)O[C@H]1C C67H98N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-17824 InChI InChI=1S/C67H100N2O24/c1-29-15-18-45(88-52-27-65(11,69(79)80)60(38(10)87-52)68-64(78)82-14)30(2)20-40-21-39(28-70)33(5)26-67(40)62(76)53(63(77)93-67)61(75)66(12)42(29)17-16-41-54(66)31(3)19-32(4)57(41)91-51-24-46(56(74)35(7)84-51)89-50-25-47(90-48-22-43(71)55(73)34(6)83-48)59(37(9)86-50)92-49-23-44(72)58(81-13)36(8)85-49/h15-17,20-21,31-38,40-52,54-60,70-74,77H,18-19,22-28H2,1-14H3,(H,68,78)/p-2/b29-15-,30-20+/t31-,32-,33+,34-,35-,36-,37-,38+,40+,41-,42-,43+,44+,45-,46+,47+,48-,49+,50-,51-,52-,54+,55-,56-,57-,58-,59-,60-,65-,66+,67?/m0/s1 C67H98N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-17824 InChIKey HWLALZIEGGFXKV-DLIYIRNRSA-L Marvin 26.1 7 2026-09-22 +CPD-17825 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17825 InChI InChI=1S/C65H109O4P/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-69-70(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H2,66,67,68)/p-2/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17825 InChIKey URHGJBAZXJTQEQ-RNQKJOTESA-L Marvin 26.1 7 2026-09-22 +CPD-17826 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17826 InChI InChI=1S/C60H101O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17826 InChIKey WNNPQUVAIXAYLP-WJMBIAOQSA-L Marvin 26.1 7 2026-09-22 +CPD-17827 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17827 InChI InChI=1S/C55H93O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17827 InChIKey RDAJYGWFCSPYQE-LSTWDCEHSA-L Marvin 26.1 7 2026-09-22 +CPD-17828 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17828 InChI InChI=1S/C105H173O4P/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-109-110(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H2,106,107,108)/p-2/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17828 InChIKey SOVXJRFIVXWEMN-INRZVYOCSA-L Marvin 26.1 7 2026-09-22 +CPD-17829 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17829 InChI InChI=1S/C100H165O4P/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-104-105(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H2,101,102,103)/p-2/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17829 InChIKey ANYZAZFGBISMDO-MUXRWCLXSA-L Marvin 26.1 7 2026-09-22 +CPD-17830 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17830 InChI InChI=1S/C95H157O4P/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-99-100(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H2,96,97,98)/p-2/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17830 InChIKey CARWNZMMHHJJQO-JLBBURDMSA-L Marvin 26.1 7 2026-09-22 +CPD-17831 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17831 InChI InChI=1S/C90H149O4P/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-94-95(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H2,91,92,93)/p-2/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17831 InChIKey ARQBBJRACAMIIX-DNHVWNSXSA-L Marvin 26.1 7 2026-09-22 +CPD-17832 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17832 InChI InChI=1S/C85H141O4P/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-89-90(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H2,86,87,88)/p-2/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17832 InChIKey FTQRNMYPYFLADB-UJTSAFTQSA-L Marvin 26.1 7 2026-09-22 +CPD-17833 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17833 InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17833 InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-22 +CPD-17834 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17834 InChI InChI=1S/C75H125O4P/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-79-80(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H2,76,77,78)/p-2/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17834 InChIKey PIXKESXHOZRUOX-QETGZKJGSA-L Marvin 26.1 7 2026-09-22 +CPD-17835 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H172O 0 Marvin 26.1 7 2026-09-22 +CPD-17835 InChI InChI=1S/C105H172O/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-106/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105-106H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H172O 0 Marvin 26.1 7 2026-09-22 +CPD-17835 InChIKey DDXDDOIRCRPFSR-INRZVYOCSA-N Marvin 26.1 7 2026-09-22 +CPD-17836 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H164O 0 Marvin 26.1 7 2026-09-22 +CPD-17836 InChI InChI=1S/C100H164O/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-101/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100-101H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H164O 0 Marvin 26.1 7 2026-09-22 +CPD-17836 InChIKey KEVPZUBEAUSPNJ-MUXRWCLXSA-N Marvin 26.1 7 2026-09-22 +CPD-17837 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H156O 0 Marvin 26.1 7 2026-09-22 +CPD-17837 InChI InChI=1S/C95H156O/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-96/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95-96H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H156O 0 Marvin 26.1 7 2026-09-22 +CPD-17837 InChIKey OTRSDHXDHPEZNS-JLBBURDMSA-N Marvin 26.1 7 2026-09-22 +CPD-17838 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H148O 0 Marvin 26.1 7 2026-09-22 +CPD-17838 InChI InChI=1S/C90H148O/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-91/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90-91H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H148O 0 Marvin 26.1 7 2026-09-22 +CPD-17838 InChIKey WKJSZJBJNUWXFX-DNHVWNSXSA-N Marvin 26.1 7 2026-09-22 +CPD-17839 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H140O 0 Marvin 26.1 7 2026-09-22 +CPD-17839 InChI InChI=1S/C85H140O/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-86/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85-86H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H140O 0 Marvin 26.1 7 2026-09-22 +CPD-17839 InChIKey JHHNQEWLIKGELH-UJTSAFTQSA-N Marvin 26.1 7 2026-09-22 +CPD-17840 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-22 +CPD-17840 InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-22 +CPD-17840 InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-22 +CPD-17841 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H124O 0 Marvin 26.1 7 2026-09-22 +CPD-17841 InChI InChI=1S/C75H124O/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-76/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75-76H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H124O 0 Marvin 26.1 7 2026-09-22 +CPD-17841 InChIKey XVWQZJPYRRHMSE-QETGZKJGSA-N Marvin 26.1 7 2026-09-22 +CPD-17842 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H116O 0 Marvin 26.1 7 2026-09-22 +CPD-17842 InChI InChI=1S/C70H116O/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-71/h29,31,33,35,37,39,41,43,45,47,49,51,53,70-71H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H116O 0 Marvin 26.1 7 2026-09-22 +CPD-17842 InChIKey NKAJBDXOOVPGPY-YEPMOUTASA-N Marvin 26.1 7 2026-09-22 +CPD-17843 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H108O 0 Marvin 26.1 7 2026-09-22 +CPD-17843 InChI InChI=1S/C65H108O/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-66/h27,29,31,33,35,37,39,41,43,45,47,49,65-66H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H108O 0 Marvin 26.1 7 2026-09-22 +CPD-17843 InChIKey OFJXGJSGCOZLHK-RNQKJOTESA-N Marvin 26.1 7 2026-09-22 +CPD-17844 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H100O 0 Marvin 26.1 7 2026-09-22 +CPD-17844 InChI InChI=1S/C60H100O/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-61/h25,27,29,31,33,35,37,39,41,43,45,60-61H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H100O 0 Marvin 26.1 7 2026-09-22 +CPD-17844 InChIKey RNLNNUIEJWPQEC-WJMBIAOQSA-N Marvin 26.1 7 2026-09-22 +CPD-17845 SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-22 +CPD-17845 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H92O 0 Marvin 26.1 7 2026-09-22 +CPD-17845 InChIKey BNAIICFZMLQZKW-LSTWDCEHSA-N Marvin 26.1 7 2026-09-22 +CPD-17846 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C105H171O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17846 InChI InChI=1S/C105H174O7P2/c1-85(2)43-23-44-86(3)45-24-46-87(4)47-25-48-88(5)49-26-50-89(6)51-27-52-90(7)53-28-54-91(8)55-29-56-92(9)57-30-58-93(10)59-31-60-94(11)61-32-62-95(12)63-33-64-96(13)65-34-66-97(14)67-35-68-98(15)69-36-70-99(16)71-37-72-100(17)73-38-74-101(18)75-39-76-102(19)77-40-78-103(20)79-41-80-104(21)81-42-82-105(22)83-84-111-114(109,110)112-113(106,107)108/h43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,105H,23-42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82-84H2,1-22H3,(H,109,110)(H2,106,107,108)/p-3/b86-45+,87-47+,88-49-,89-51-,90-53-,91-55-,92-57-,93-59-,94-61-,95-63-,96-65-,97-67-,98-69-,99-71-,100-73-,101-75-,102-77-,103-79-,104-81- C105H171O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17846 InChIKey XRKQYVDIQOIKRS-INRZVYOCSA-K Marvin 26.1 7 2026-09-22 +CPD-17847 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C100H163O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17847 InChI InChI=1S/C100H166O7P2/c1-81(2)41-22-42-82(3)43-23-44-83(4)45-24-46-84(5)47-25-48-85(6)49-26-50-86(7)51-27-52-87(8)53-28-54-88(9)55-29-56-89(10)57-30-58-90(11)59-31-60-91(12)61-32-62-92(13)63-33-64-93(14)65-34-66-94(15)67-35-68-95(16)69-36-70-96(17)71-37-72-97(18)73-38-74-98(19)75-39-76-99(20)77-40-78-100(21)79-80-106-109(104,105)107-108(101,102)103/h41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,100H,22-40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78-80H2,1-21H3,(H,104,105)(H2,101,102,103)/p-3/b82-43+,83-45+,84-47-,85-49-,86-51-,87-53-,88-55-,89-57-,90-59-,91-61-,92-63-,93-65-,94-67-,95-69-,96-71-,97-73-,98-75-,99-77- C100H163O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17847 InChIKey QQXIZBNULDQRRT-MUXRWCLXSA-K Marvin 26.1 7 2026-09-22 +CPD-17848 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C95H155O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17848 InChI InChI=1S/C95H158O7P2/c1-77(2)39-21-40-78(3)41-22-42-79(4)43-23-44-80(5)45-24-46-81(6)47-25-48-82(7)49-26-50-83(8)51-27-52-84(9)53-28-54-85(10)55-29-56-86(11)57-30-58-87(12)59-31-60-88(13)61-32-62-89(14)63-33-64-90(15)65-34-66-91(16)67-35-68-92(17)69-36-70-93(18)71-37-72-94(19)73-38-74-95(20)75-76-101-104(99,100)102-103(96,97)98/h39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,95H,21-38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74-76H2,1-20H3,(H,99,100)(H2,96,97,98)/p-3/b78-41+,79-43+,80-45-,81-47-,82-49-,83-51-,84-53-,85-55-,86-57-,87-59-,88-61-,89-63-,90-65-,91-67-,92-69-,93-71-,94-73- C95H155O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17848 InChIKey PLZIFRPVMUGVSY-JLBBURDMSA-K Marvin 26.1 7 2026-09-22 +CPD-17849 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C90H147O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17849 InChI InChI=1S/C90H150O7P2/c1-73(2)37-20-38-74(3)39-21-40-75(4)41-22-42-76(5)43-23-44-77(6)45-24-46-78(7)47-25-48-79(8)49-26-50-80(9)51-27-52-81(10)53-28-54-82(11)55-29-56-83(12)57-30-58-84(13)59-31-60-85(14)61-32-62-86(15)63-33-64-87(16)65-34-66-88(17)67-35-68-89(18)69-36-70-90(19)71-72-96-99(94,95)97-98(91,92)93/h37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,90H,20-36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70-72H2,1-19H3,(H,94,95)(H2,91,92,93)/p-3/b74-39+,75-41+,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-,87-65-,88-67-,89-69- C90H147O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17849 InChIKey MXJGJGMXCFNVGK-DNHVWNSXSA-K Marvin 26.1 7 2026-09-22 +CPD-17850 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C85H139O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17850 InChI InChI=1S/C85H142O7P2/c1-69(2)35-19-36-70(3)37-20-38-71(4)39-21-40-72(5)41-22-42-73(6)43-23-44-74(7)45-24-46-75(8)47-25-48-76(9)49-26-50-77(10)51-27-52-78(11)53-28-54-79(12)55-29-56-80(13)57-30-58-81(14)59-31-60-82(15)61-32-62-83(16)63-33-64-84(17)65-34-66-85(18)67-68-91-94(89,90)92-93(86,87)88/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,85H,19-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66-68H2,1-18H3,(H,89,90)(H2,86,87,88)/p-3/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-,84-65- C85H139O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17850 InChIKey JYWPCELKUAPNCE-UJTSAFTQSA-K Marvin 26.1 7 2026-09-22 +CPD-17851 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17851 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17851 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-22 +CPD-17852 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C75H123O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17852 InChI InChI=1S/C75H126O7P2/c1-61(2)31-17-32-62(3)33-18-34-63(4)35-19-36-64(5)37-20-38-65(6)39-21-40-66(7)41-22-42-67(8)43-23-44-68(9)45-24-46-69(10)47-25-48-70(11)49-26-50-71(12)51-27-52-72(13)53-28-54-73(14)55-29-56-74(15)57-30-58-75(16)59-60-81-84(79,80)82-83(76,77)78/h31,33,35,37,39,41,43,45,47,49,51,53,55,57,75H,17-30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-60H2,1-16H3,(H,79,80)(H2,76,77,78)/p-3/b62-33+,63-35+,64-37-,65-39-,66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57- C75H123O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17852 InChIKey SMDYLDFBSGFIAW-QETGZKJGSA-K Marvin 26.1 7 2026-09-22 +CPD-17853 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C70H115O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17853 InChI InChI=1S/C70H118O7P2/c1-57(2)29-16-30-58(3)31-17-32-59(4)33-18-34-60(5)35-19-36-61(6)37-20-38-62(7)39-21-40-63(8)41-22-42-64(9)43-23-44-65(10)45-24-46-66(11)47-25-48-67(12)49-26-50-68(13)51-27-52-69(14)53-28-54-70(15)55-56-76-79(74,75)77-78(71,72)73/h29,31,33,35,37,39,41,43,45,47,49,51,53,70H,16-28,30,32,34,36,38,40,42,44,46,48,50,52,54-56H2,1-15H3,(H,74,75)(H2,71,72,73)/p-3/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-49-,68-51-,69-53- C70H115O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17853 InChIKey ZDTVCNQMEVXVDI-YEPMOUTASA-K Marvin 26.1 7 2026-09-22 +CPD-17854 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C65H107O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17854 InChI InChI=1S/C65H110O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,65H,15-26,28,30,32,34,36,38,40,42,44,46,48,50-52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49- C65H107O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17854 InChIKey WNYCFXWYKOQIJE-RNQKJOTESA-K Marvin 26.1 7 2026-09-22 +CPD-17855 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C60H99O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17855 InChI InChI=1S/C60H102O7P2/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-66-69(64,65)67-68(61,62)63/h25,27,29,31,33,35,37,39,41,43,45,60H,14-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H,64,65)(H2,61,62,63)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H99O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17855 InChIKey XNIMVUDIFPVMMK-WJMBIAOQSA-K Marvin 26.1 7 2026-09-22 +CPD-17856 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H91O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17856 InChI InChI=1S/C55H94O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,55H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H91O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-17856 InChIKey NYYGJYIZFTVADG-LSTWDCEHSA-K Marvin 26.1 7 2026-09-22 +CPD-17858 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17858 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17858 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-22 +CPD-17859 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-17859 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-17859 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-22 +CPD-1786 SMILE [O-]C(=O)Cc1ccc(Cl)cc1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-1786 InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1 C8H6ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-1786 InChIKey CDPKJZJVTHSESZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17860 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-22 +CPD-17860 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-22 +CPD-17860 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-22 +CPD-17862 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C85H132N5O23P -8 Marvin 26.1 7 2026-09-22 +CPD-17862 InChI InChI=1S/C85H140N5O23P/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-107-114(105,106)113-85-72(89-66(17)96)76(73(97)67(50-91)108-85)109-83-70(87-64(15)94)69(86-63(14)93)77(79(112-83)82(103)104)110-84-71(88-65(16)95)74(98)75(99)78(111-84)80(100)90-68(62(13)92)81(101)102/h30,32,34,36,38,40,42,44,46,51,61-62,67-79,83-85,91-92,97-99H,18-29,31,33,35,37,39,41,43,45,47-50H2,1-17H3,(H,86,93)(H,87,94)(H,88,95)(H,89,96)(H,90,100)(H,101,102)(H,103,104)(H,105,106)/p-8/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61?,62-,67-,68+,69-,70-,71-,72-,73-,74-,75+,76-,77+,78+,79+,83-,84-,85-/m1/s1 C85H132N5O23P -8 Marvin 26.1 7 2026-09-22 +CPD-17862 InChIKey JOLCRYASIXNYAW-KKCXFMQFSA-F Marvin 26.1 7 2026-09-22 +CPD-17863 SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C18H21N6O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-17863 InChI InChI=1S/C18H26N6O17P2/c1-4(25)21-6-9(27)10(28)12(16(31)32)39-17(6)40-43(35,36)41-42(33,34)37-2-5-8(26)11(29)15(38-5)24-3-20-7-13(24)22-18(19)23-14(7)30/h3,5-6,8-12,15,17,26-29H,2H2,1H3,(H7,19,21,22,23,25,30,31,32,33,34,35,36)/p-5/t5-,6+,8-,9-,10+,11-,12+,15-,17-/m1/s1 C18H22N6O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-17863 InChIKey XURMFZPWICNRSW-LFYUWAPISA-I Marvin 26.1 7 2026-09-22 +CPD-17864 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C81H126N4O21P -7 Marvin 26.1 7 2026-09-22 +CPD-17864 InChI InChI=1S/C81H133N4O21P/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-100-107(98,99)106-81-69(85-64(16)90)73(70(91)65(49-86)101-81)102-79-67(83-62(14)88)66(82-61(13)87)74(76(105-79)78(96)97)103-80-68(84-63(15)89)71(92)72(93)75(104-80)77(94)95/h29,31,33,35,37,39,41,43,45,50,60,65-76,79-81,86,91-93H,17-28,30,32,34,36,38,40,42,44,46-49H2,1-16H3,(H,82,87)(H,83,88)(H,84,89)(H,85,90)(H,94,95)(H,96,97)(H,98,99)/p-7/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,79-,80-,81-/m1/s1 C81H126N4O21P -7 Marvin 26.1 7 2026-09-22 +CPD-17864 InChIKey YBSLOMKGQBVSPX-GGGIQCTQSA-G Marvin 26.1 7 2026-09-22 +CPD-17866 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-22 +CPD-17866 InChI InChI=1S/C10H17N3O8S2/c11-5(10(18)19)1-2-7(14)13-6(4-22-23(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S2 -4 Marvin 26.1 7 2026-09-22 +CPD-17866 InChIKey QUBUTNSZZFICHL-WDSKDSINSA-J Marvin 26.1 7 2026-09-22 +CPD-17867 SMILE C[C@@H](O)[C@H](N=C([O-])[C@H]1O[C@@H](O[C@@H]2[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O)C([O-])=O C30H40N5O20 -7 Marvin 26.1 7 2026-09-22 +CPD-17867 InChI InChI=1S/C30H47N5O20/c1-7(37)13(26(46)47)35-25(45)23-20(44)19(43)16(33-10(4)40)30(54-23)53-22-14(31-8(2)38)15(32-9(3)39)29(55-24(22)27(48)49)52-21-17(34-11(5)41)28(50)51-12(6-36)18(21)42/h7,12-24,28-30,36-37,42-44,50H,6H2,1-5H3,(H,31,38)(H,32,39)(H,33,40)(H,34,41)(H,35,45)(H,46,47)(H,48,49)/p-7/t7-,12-,13+,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,28+,29-,30-/m1/s1 C30H40N5O20 -7 Marvin 26.1 7 2026-09-22 +CPD-17867 InChIKey WYPXVILAGFNHCL-GHNRJUNNSA-G Marvin 26.1 7 2026-09-22 +CPD-17868 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c3C[C@@]4(c1c23)C(C)=CCCC4(C)C C30H30NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17868 InChI InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32-35,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/p-1/t23-,28-,29-,30+/m0/s1 C30H30NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17868 InChIKey SUWQGLGDFGHZNH-WBWZXODPSA-M Marvin 26.1 7 2026-09-22 +CPD-17869 SMILE C[C@H](OC(C)=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C27H26N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-17869 InChI InChI=1S/C27H26N4O7/c1-14(37-15(2)32)21-28-18-11-7-5-9-16(18)22(33)29(21)20-13-27(38-23(20)34)17-10-6-8-12-19(17)30-24(27)31(36)26(3,4)25(30)35/h5-12,14,20,24,36H,13H2,1-4H3/t14-,20+,24-,27-/m0/s1 C27H26N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-17869 InChIKey NWBIHDXUFYUNGB-LROXJONJSA-N Marvin 26.1 7 2026-09-22 +CPD-17870 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([O-])=N C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17870 InChI InChI=1S/C24H39N8O18P3S/c1-24(2,19(37)22(38)28-4-3-14(34)27-5-6-54-15(35)7-13(25)33)9-47-53(44,45)50-52(42,43)46-8-12-18(49-51(39,40)41)17(36)23(48-12)32-11-31-16-20(26)29-10-30-21(16)32/h10-12,17-19,23,36-37H,3-9H2,1-2H3,(H2,25,33)(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-6/t12-,17-,18-,19+,23-/m1/s1 C24H33N8O18P3S -6 Marvin 26.1 7 2026-09-22 +CPD-17870 InChIKey KRWKKOAUSKOTIG-DVVLENMVSA-H Marvin 26.1 7 2026-09-22 +CPD-17871 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3c(C\C=C(/C)CCC=C(C)C)c2c1 C30H32NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17871 InChI InChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32-35,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/p-1/b14-8+/t25-,29-,30+/m0/s1 C30H32NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17871 InChIKey KQHILJSZLCTZEG-BJTDMJNKSA-M Marvin 26.1 7 2026-09-22 +CPD-17872 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)Cc3cc2c1 C20H16NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-17872 InChI InChI=1S/C20H17NO9/c1-30-9-3-7-2-8-5-19(28)6-11(23)14(18(21)27)17(26)20(19,29)16(25)13(8)15(24)12(7)10(22)4-9/h2-4,22-24,28-29H,5-6H2,1H3,(H2,21,27)/p-1/t19-,20+/m1/s1 C20H16NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-17872 InChIKey GGZDRHOURJKTDH-UXHICEINSA-M Marvin 26.1 7 2026-09-22 +CPD-17873 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O)C1=O C19H14NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-17873 InChI InChI=1S/C19H15NO9/c20-17(27)13-10(23)5-18(28)4-7-1-6-2-8(21)3-9(22)11(6)14(24)12(7)15(25)19(18,29)16(13)26/h1-3,21-24,28-29H,4-5H2,(H2,20,27)/p-1/t18-,19+/m1/s1 C19H14NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-17873 InChIKey HVDQGXCRCGWKFN-MOPGFXCFSA-M Marvin 26.1 7 2026-09-22 +CPD-17874 SMILE O[C@H]1c2cc3cc(O)cc(O)c3c(O)c2C(=O)[C@]2(O)C(=O)C(C(O)=N)=C([O-])C[C@]12O C19H14NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17874 InChI InChI=1S/C19H15NO10/c20-17(28)12-9(23)4-18(29)14(25)7-2-5-1-6(21)3-8(22)10(5)13(24)11(7)15(26)19(18,30)16(12)27/h1-3,14,21-25,29-30H,4H2,(H2,20,28)/p-1/t14-,18-,19-/m0/s1 C19H14NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17874 InChIKey GWHRBAIGKOKTRD-JVPBZIDWSA-M Marvin 26.1 7 2026-09-22 +CPD-17875 SMILE COc1cc(O)c2c(O)c3C(=O)[C@]4(O)C(=O)C(C(O)=N)=C([O-])C[C@]4(O)[C@@H](O)c3cc2c1 C20H16NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17875 InChI InChI=1S/C20H17NO10/c1-31-7-2-6-3-8-12(14(24)11(6)9(22)4-7)16(26)20(30)17(27)13(18(21)28)10(23)5-19(20,29)15(8)25/h2-4,15,22-25,29-30H,5H2,1H3,(H2,21,28)/p-1/t15-,19-,20-/m0/s1 C20H16NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-17875 InChIKey VAJSPRHHGMWTDK-YSSFQJQWSA-M Marvin 26.1 7 2026-09-22 +CPD-17876 SMILE OC(=N)C1=C([O-])C[C@]2(O)Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)C2C1=O C19H14NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-17876 InChI InChI=1S/C19H15NO8/c20-18(27)13-10(23)5-19(28)4-7-1-6-2-8(21)3-9(22)11(6)15(24)12(7)16(25)14(19)17(13)26/h1-3,14,21-24,28H,4-5H2,(H2,20,27)/p-1/t14?,19-/m1/s1 C19H14NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-17876 InChIKey AXSNNFSQKXGTIH-JANGERMGSA-M Marvin 26.1 7 2026-09-22 +CPD-17877 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1C(=O)c2c(O)c3c(O)cc(O)cc3cc2C[C@@]1(O)CC(=O)CC(N)=O C33H41N4O16PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17878 SMILE OCc1cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c2c(O)c1O C15H10O8 0 Marvin 26.1 7 2026-09-22 +CPD-17878 InChI InChI=1S/C15H10O8/c16-3-4-1-5-8(15(23)11(4)19)14(22)9-6(17)2-7(18)13(21)10(9)12(5)20/h1-2,16-19,21,23H,3H2 C15H10O8 0 Marvin 26.1 7 2026-09-22 +CPD-17878 InChIKey DLOLMYKOOZLTPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17879 SMILE COc1cc(O)c2c(O)c3C(=O)C4(O)C(=O)C(C(C)=O)=C([O-])CC4(O)Cc3cc2c1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-17879 InChI InChI=1S/C21H18O9/c1-8(22)14-13(24)7-20(28)6-10-3-9-4-11(30-2)5-12(23)15(9)17(25)16(10)19(27)21(20,29)18(14)26/h3-5,23-25,28-29H,6-7H2,1-2H3/p-1 C21H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-17879 InChIKey CHBGBJNXHMNLOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17880 SMILE CC(C)([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17880 InChI InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17880 InChIKey FUOOLUPWFVMBKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17881 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)C=Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C21H17N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17881 InChI InChI=1S/C21H18N4O3/c1-12-18-24-15-8-4-2-6-13(15)20(27)25(18)17(19(26)23-12)10-21(28)11-22-16-9-5-3-7-14(16)21/h2-9,11-12,17,28H,10H2,1H3,(H,23,26)/p-1/t12-,17+,21+/m0/s1 C21H17N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17881 InChIKey RVQNOOJOTDDOBU-LKNMKHRSSA-M Marvin 26.1 7 2026-09-22 +CPD-17882 SMILE CC(C)([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17883 SMILE C[C@@H]1NC(=O)[C@@H](C[C@@]2(O)[C@H](NC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Nc3ccccc23)N2C(=O)c3ccccc3N=C12 C39H51N8O12PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17884 SMILE C[C@@H]1N=C([O-])[C@@H](C[C@@]2(O)[C@@H]3NC(C)(C)C(=O)N3c3ccccc23)N2C(=O)c3ccccc3N=C12 C25H24N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17884 InChI InChI=1S/C25H25N5O4/c1-13-19-27-16-10-6-4-8-14(16)21(32)29(19)18(20(31)26-13)12-25(34)15-9-5-7-11-17(15)30-22(25)28-24(2,3)23(30)33/h4-11,13,18,22,28,34H,12H2,1-3H3,(H,26,31)/p-1/t13-,18+,22+,25-/m0/s1 C25H24N5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-17884 InChIKey SFAUEGNHSUJWPX-VVUIHYNVSA-M Marvin 26.1 7 2026-09-22 +CPD-17885 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@H](C[C@@]1(O)[C@@H]2NC(C)(C)C(=O)N2c2ccccc12)C([O-])=O C25H23N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17885 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18(21(32)33)12-25(35)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)34/h4-11,18,22,27,35H,12H2,1-3H3,(H,32,33)/p-1/t18-,22-,25+/m1/s1 C25H23N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17885 InChIKey GGEONVRSCZGERO-KPCPBYSCSA-M Marvin 26.1 7 2026-09-22 +CPD-17886 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1NC(C)(C)C(=O)N1c1ccccc21 C25H22N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-17886 InChI InChI=1S/C25H22N4O5/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)28(19)18-12-25(34-21(18)32)15-9-5-7-11-17(15)29-22(25)27-24(2,3)23(29)33/h4-11,18,22,27H,12H2,1-3H3/t18-,22-,25+/m1/s1 C25H22N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-17886 InChIKey BJECLNQPLFRMKX-KPCPBYSCSA-N Marvin 26.1 7 2026-09-22 +CPD-17887 SMILE CC(=O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H22N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-17887 InChI InChI=1S/C25H22N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,18,22,34H,12H2,1-3H3/t18-,22+,25+/m1/s1 C25H22N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-17887 InChIKey QLMUATZHXYBJMO-MOADCYBESA-N Marvin 26.1 7 2026-09-22 +CPD-17888 SMILE C[C@H](O)C1=Nc2ccccc2C(=O)N1[C@@H]1C[C@@]2(OC1=O)[C@@H]1N(O)C(C)(C)C(=O)N1c1ccccc21 C25H24N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-17888 InChI InChI=1S/C25H24N4O6/c1-13(30)19-26-16-10-6-4-8-14(16)20(31)27(19)18-12-25(35-21(18)32)15-9-5-7-11-17(15)28-22(25)29(34)24(2,3)23(28)33/h4-11,13,18,22,30,34H,12H2,1-3H3/t13-,18+,22-,25-/m0/s1 C25H24N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-17888 InChIKey ONUMRICZJQKTGF-INNWXOGQSA-N Marvin 26.1 7 2026-09-22 +CPD-17889 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](CO)O[C@H](OP([O-])(=O)OCCC(C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCCC(C)C)[C@H](O)[C@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C80H127O27P -4 Marvin 26.1 7 2026-09-22 +CPD-17889 InChI 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InChI=1S/C79H129O27P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-98-107(96,97)106-79-66(89)60(83)67(57(45-80)99-79)100-77-64(87)61(84)69(71(104-77)74(92)93)102-78-65(88)62(85)68(72(105-78)75(94)95)101-76-63(86)58(81)59(82)70(103-76)73(90)91/h25,27,29,31,33,35,37,39,41,46,56-72,76-89H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,90,91)(H,92,93)(H,94,95)(H,96,97)/p-4/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71+,72+,76-,77-,78+,79-/m1/s1 C79H125O27P -4 Marvin 26.1 7 2026-09-22 +CPD-17890 InChIKey UTFIBNQQDSYABV-VUQWDSJBSA-J Marvin 26.1 7 2026-09-22 +CPD-17891 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C73H118O21P -3 Marvin 26.1 7 2026-09-22 +CPD-17891 InChI InChI=1S/C73H121O21P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-88-95(86,87)94-73-64(81)60(77)65(57(45-74)89-73)90-72-63(80)61(78)66(68(93-72)70(84)85)91-71-62(79)58(75)59(76)67(92-71)69(82)83/h25,27,29,31,33,35,37,39,41,46,56-68,71-81H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,82,83)(H,84,85)(H,86,87)/p-3/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64-,65-,66+,67+,68+,71-,72-,73-/m1/s1 C73H118O21P -3 Marvin 26.1 7 2026-09-22 +CPD-17891 InChIKey RQLSKGGBUZXVIW-SIFQJSMESA-K Marvin 26.1 7 2026-09-22 +CPD-17892 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C67H111O15P -2 Marvin 26.1 7 2026-09-22 +CPD-17892 InChI InChI=1S/C67H113O15P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-78-83(76,77)82-67-62(73)60(71)63(57(45-68)79-67)80-66-61(72)58(69)59(70)64(81-66)65(74)75/h25,27,29,31,33,35,37,39,41,46,56-64,66-73H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,74,75)(H,76,77)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58+,59+,60-,61-,62-,63-,64+,66-,67-/m1/s1 C67H111O15P -2 Marvin 26.1 7 2026-09-22 +CPD-17892 InChIKey VLMMSEFJPXMEJS-LTWRTUFVSA-L Marvin 26.1 7 2026-09-22 +CPD-17893 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H104O9P -1 Marvin 26.1 7 2026-09-22 +CPD-17893 InChI InChI=1S/C61H105O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h25,27,29,31,33,35,37,39,41,46,56-65H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58-,59+,60-,61-/m1/s1 C61H104O9P -1 Marvin 26.1 7 2026-09-22 +CPD-17893 InChIKey MBYVKTIIZNUHKN-XHCMZTDYSA-M Marvin 26.1 7 2026-09-22 +CPD-17894 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H104O9P -1 Marvin 26.1 7 2026-09-22 +CPD-17894 InChI InChI=1S/C61H105O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h25,27,29,31,33,35,37,39,41,46,56-65H,13-24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-/t56?,57-,58-,59+,60+,61+/m1/s1 C61H104O9P -1 Marvin 26.1 7 2026-09-22 +CPD-17894 InChIKey MBYVKTIIZNUHKN-NIVAAIEQSA-M Marvin 26.1 7 2026-09-22 +CPD-17895 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C60H101O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17895 InChI InChI=1S/C60H103O4P/c1-49(2)25-14-26-50(3)27-15-28-51(4)29-16-30-52(5)31-17-32-53(6)33-18-34-54(7)35-19-36-55(8)37-20-38-56(9)39-21-40-57(10)41-22-42-58(11)43-23-44-59(12)45-24-46-60(13)47-48-64-65(61,62)63/h27,29,31,33,35,37,39,41,43,45,49,60H,14-26,28,30,32,34,36,38,40,42,44,46-48H2,1-13H3,(H2,61,62,63)/p-2/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45- C60H101O4P -2 Marvin 26.1 7 2026-09-22 +CPD-17895 InChIKey LIURICPVCBWMTM-WJMBIAOQSA-L Marvin 26.1 7 2026-09-22 +CPD-17897 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C(=O)OC C18H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-17897 InChI InChI=1S/C18H30O3/c1-6-15(11-12-16-18(4,7-2)21-16)10-8-9-14(3)13-17(19)20-5/h10,13,16H,6-9,11-12H2,1-5H3/b14-13+,15-10+/t16-,18+/m1/s1 C18H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-17897 InChIKey RQIDGZHMTWSMMC-TZNPKLQUSA-N Marvin 26.1 7 2026-09-22 +CPD-17898 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(CC)=C\C(=O)OC C19H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-17898 InChI InChI=1S/C19H32O3/c1-6-15(12-13-17-19(4,8-3)22-17)10-9-11-16(7-2)14-18(20)21-5/h10,14,17H,6-9,11-13H2,1-5H3/b15-10+,16-14+/t17-,19+/m1/s1 C19H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-17898 InChIKey FRROOOIUKQMBKW-WCLJNEPASA-N Marvin 26.1 7 2026-09-22 +CPD-17899 SMILE COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C C16H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-17899 InChI InChI=1S/C16H26O4/c1-11(10-14(17)18-5)6-7-13-16(4,20-13)9-8-12-15(2,3)19-12/h10,12-13H,6-9H2,1-5H3/b11-10+/t12-,13+,16+/m1/s1 C16H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-17899 InChIKey ZKZPJBPCLACUKB-ORLMQAGASA-N Marvin 26.1 7 2026-09-22 +CPD-17900 SMILE CC\C(CC[C@H]1O[C@@]1(C)CC)=C/CC\C(C)=C\C([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17900 InChI InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/p-1/b13-12+,14-9+/t15-,17+/m1/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17900 InChIKey NOBXVLJGTXXXFP-JFYQMXRCSA-M Marvin 26.1 7 2026-09-22 +CPD-17902 SMILE 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SMILE CC[C@H](C)C(O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H107N10O17PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17924 SMILE CC[C@H](C)C(O)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C74H118N11O19PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17925 SMILE CS\C=C\C([O-])=O C4H5O2S -1 Marvin 26.1 7 2026-09-22 +CPD-17925 InChI InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/p-1/b3-2+ C4H5O2S -1 Marvin 26.1 7 2026-09-22 +CPD-17925 InChIKey RCZLOQQOUWHMIS-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +CPD-17926 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C92H146N7O27P2R -4 Marvin 26.1 7 2026-09-22 +CPD-17927 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C95H151N8O28P2R -4 Marvin 26.1 7 2026-09-22 +CPD-17931 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H57N7O21R2 -2 Marvin 26.1 7 2026-09-22 +CPD-17932 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C129H201N14O47P2R3 -6 Marvin 26.1 7 2026-09-22 +CPD-17933 SMILE OCC(=O)CO[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C9H15O10S -1 Marvin 26.1 7 2026-09-22 +CPD-17933 InChI InChI=1S/C9H16O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h5-10,12-14H,1-3H2,(H,15,16,17)/p-1/t5-,6-,7+,8-,9+/m1/s1 C9H15O10S -1 Marvin 26.1 7 2026-09-22 +CPD-17933 InChIKey QIDXYXWDZKLVBN-ZEBDFXRSSA-M Marvin 26.1 7 2026-09-22 +CPD-17934 SMILE CN1C(=O)C(N=C(C)[O-])=C2SSC=C12 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17934 InChI InChI=1S/C8H8N2O2S2/c1-4(11)9-6-7-5(3-13-14-7)10(2)8(6)12/h3H,1-2H3,(H,9,11)/p-1 C8H7N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17934 InChIKey MHMRAFONCSQAIA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17935 SMILE CC(C)C([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17935 InChI InChI=1S/C10H12N2O2S2/c1-5(2)9(13)11-7-8-6(4-15-16-8)12(3)10(7)14/h4-5H,1-3H3,(H,11,13)/p-1 C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17935 InChIKey VLMKNUITTLTJAL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17936 SMILE CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17936 InChI InChI=1S/C10H12N2O2S2/c1-3-4-7(13)11-8-9-6(5-15-16-9)12(2)10(8)14/h5H,3-4H2,1-2H3,(H,11,13)/p-1 C10H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17936 InChIKey QIJIZYBAHPRLHJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17937 SMILE CN1C(=O)C(N=C(O)c2ccccc2)=C2SSC=C12 C13H10N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17937 InChI InChI=1S/C13H10N2O2S2/c1-15-9-7-18-19-11(9)10(13(15)17)14-12(16)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,16) C13H10N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17937 InChIKey VQVYTYBHAGLZNJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17938 SMILE CCC([O-])=NC1=C2SSC=C2N(C)C1=O C9H9N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17938 InChI InChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)/p-1 C9H9N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17938 InChIKey UGZYFXMSMFMTSM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17939 SMILE CN1C(=O)C(N)=C2SSC=C12 C6H6N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-17939 InChI InChI=1S/C6H6N2OS2/c1-8-3-2-10-11-5(3)4(7)6(8)9/h2H,7H2,1H3 C6H6N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-17939 InChIKey RQIPPEUKPSPCCI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17940 SMILE CC([O-])=[NH+]c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17940 InChI InChI=1S/C7H6N2O2S2/c1-3(10)8-5-6-4(2-12-13-6)9-7(5)11/h2H,1H3,(H,8,10)(H,9,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17940 InChIKey HBUNPJGMNVQSBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17941 SMILE Oc1nc2cssc2c1[NH+]=C[O-] C6H4N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17941 InChI InChI=1S/C6H4N2O2S2/c9-2-7-4-5-3(1-11-12-5)8-6(4)10/h1-2H,(H,7,9)(H,8,10) C6H4N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17941 InChIKey GXEYRDFCNZTIHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17942 SMILE CCCCCC([O-])=[NH+]c1c(O)nc2cssc12 C11H14N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17942 InChI InChI=1S/C11H14N2O2S2/c1-2-3-4-5-8(14)13-9-10-7(6-16-17-10)12-11(9)15/h6H,2-5H2,1H3,(H,12,15)(H,13,14) C11H14N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17942 InChIKey YBDAGRFUBLIKGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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+CPD-17946 SMILE CC(C)CCCC([O-])=NC1=C2SSC=C2N(C)C1=O C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17946 InChI InChI=1S/C13H18N2O2S2/c1-8(2)5-4-6-10(16)14-11-12-9(7-18-19-12)15(3)13(11)17/h7-8H,4-6H2,1-3H3,(H,14,16)/p-1 C13H17N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17946 InChIKey KGJPNIILIDNCCD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17947 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C126H196N13O46P2R3 -6 Marvin 26.1 7 2026-09-22 +CPD-17948 SMILE Nc1c(O)nc2cssc12 C5H4N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-17948 InChI InChI=1S/C5H4N2OS2/c6-3-4-2(1-9-10-4)7-5(3)8/h1H,6H2,(H,7,8) C5H4N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-17948 InChIKey JSZVYHFPIFBAHE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17949 SMILE CN(C=O)c1c(O)nc2cssc12 C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17949 InChI InChI=1S/C7H6N2O2S2/c1-9(3-10)5-6-4(2-12-13-6)8-7(5)11/h2-3H,1H3,(H,8,11) C7H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17949 InChIKey BFQVDMXSAODADC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17950 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O10S2 0 Marvin 26.1 7 2026-09-22 +CPD-17950 InChI InChI=1S/C30H44N2O10S2/c1-15(24(36)28-26(38)25(37)18(13-41-28)12-20-27(42-20)16(2)17(3)33)11-22(35)40-10-8-6-4-5-7-9-21(34)32-23-29-19(14-43-44-29)31-30(23)39/h11,14,16-18,20,24-28,33,36-38H,4-10,12-13H2,1-3H3,(H,31,39)(H,32,34)/b15-11+/t16-,17-,18-,20?,24+,25+,26+,27?,28-/m0/s1 C30H44N2O10S2 0 Marvin 26.1 7 2026-09-22 +CPD-17950 InChIKey QNMQCZAYEPJTRQ-DHZFOLDYSA-N Marvin 26.1 7 2026-09-22 +CPD-17951 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=NC2=C3SS(=O)(=O)C=C3N=C2[O-])[C@H](O)[C@@H]1O C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-22 +CPD-17951 InChI InChI=1S/C30H44N2O11S2/c1-17(19(3)33)10-9-11-20-15-43-28(27(38)26(20)37)25(36)18(2)14-23(35)42-13-8-6-4-5-7-12-22(34)32-24-29-21(31-30(24)39)16-45(40,41)44-29/h9-10,14,16-17,19-20,25-28,33,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/p-2/b10-9+,18-14+/t17-,19+,20+,25-,26-,27-,28+/m1/s1 C30H42N2O11S2 -2 Marvin 26.1 7 2026-09-22 +CPD-17951 InChIKey DVQBKROGZULVGL-XVYZEKPJSA-L Marvin 26.1 7 2026-09-22 +CPD-17952 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-17952 InChI InChI=1S/C30H44N2O8S2/c1-18(14-23-28(37)27(36)21(16-40-23)11-9-10-19(2)20(3)33)15-25(35)39-13-8-6-4-5-7-12-24(34)32-26-29-22(17-41-42-29)31-30(26)38/h9-10,15,17,19-21,23,27-28,33,36-37H,4-8,11-14,16H2,1-3H3,(H,31,38)(H,32,34)/b10-9+,18-15+/t19-,20+,21+,23+,27-,28+/m1/s1 C30H44N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-17952 InChIKey KYCIRSXXQPEBCI-UYGPANRWSA-N Marvin 26.1 7 2026-09-22 +CPD-17953 SMILE CC[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C31H46N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17953 InChI InChI=1S/C31H46N2O9S2/c1-4-22(34)18(2)11-10-12-20-16-42-29(28(39)27(20)38)26(37)19(3)15-24(36)41-14-9-7-5-6-8-13-23(35)33-25-30-21(17-43-44-30)32-31(25)40/h10-11,15,17-18,20,22,26-29,34,37-39H,4-9,12-14,16H2,1-3H3,(H,32,40)(H,33,35)/b11-10+,19-15+/t18-,20+,22+,26-,27-,28-,29+/m1/s1 C31H46N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17953 InChIKey WJDAODOGPRMXNX-ZFNRTSIQSA-N Marvin 26.1 7 2026-09-22 +CPD-17954 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O C32H48N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17954 InChI InChI=1S/C32H48N2O9S2/c1-19(21(3)35)12-11-13-22-17-43-30(29(40)28(22)39)27(38)20(2)16-25(37)42-15-10-8-6-4-5-7-9-14-24(36)34-26-31-23(18-44-45-31)33-32(26)41/h11-12,16,18-19,21-22,27-30,35,38-40H,4-10,13-15,17H2,1-3H3,(H,33,41)(H,34,36)/b12-11+,20-16+/t19-,21+,22+,27-,28-,29-,30+/m1/s1 C32H48N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17954 InChIKey DIZXGLMCRBSVBM-WCCSBUKDSA-N Marvin 26.1 7 2026-09-22 +CPD-17955 SMILE C[C@H](\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)[C@H](O)[C@@H]1O)C(C)=O C30H42N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17955 InChI InChI=1S/C30H42N2O9S2/c1-17(19(3)33)10-9-11-20-15-41-28(27(38)26(20)37)25(36)18(2)14-23(35)40-13-8-6-4-5-7-12-22(34)32-24-29-21(16-42-43-29)31-30(24)39/h9-10,14,16-17,20,25-28,36-38H,4-8,11-13,15H2,1-3H3,(H,31,39)(H,32,34)/b10-9+,18-14+/t17-,20+,25-,26-,27-,28+/m1/s1 C30H42N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-17955 InChIKey FALNLLBJTDMUIP-KJTKGZELSA-N Marvin 26.1 7 2026-09-22 +CPD-17956 SMILE CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC([O-])=[NH+]c2c(O)nc3cssc23)CC1O C30H44N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-17956 InChI InChI=1S/C30H44N2O8S2/c1-19(14-22-16-24(34)30(38,18-40-22)12-9-10-20(2)21(3)33)15-26(36)39-13-8-6-4-5-7-11-25(35)32-27-28-23(17-41-42-28)31-29(27)37/h9-10,15,17,20-22,24,33-34,38H,4-8,11-14,16,18H2,1-3H3,(H,31,37)(H,32,35)/b10-9+,19-15+ C30H44N2O8S2 0 Marvin 26.1 7 2026-09-22 +CPD-17956 InChIKey FCMYPMGTCIMUMZ-DJKNXTBSSA-N Marvin 26.1 7 2026-09-22 +CPD-17957 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCCN2C1=O C34H47N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17957 InChI InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,26-,27-,29+,30-/m0/s1 C34H47N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17957 InChIKey JWOGUUIOCYMBPV-LQJYRIKDSA-L Marvin 26.1 7 2026-09-22 +CPD-17958 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H40N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-17958 InChI InChI=1S/C35H43N5O7/c1-47-40-22-24(25-14-8-9-16-29(25)40)21-27-33(44)38-28(20-23-12-4-2-5-13-23)35(46)39-19-11-10-17-30(39)34(45)36-26(32(43)37-27)15-6-3-7-18-31(41)42/h2,4-5,8-9,12-14,16,22,26-28,30H,3,6-7,10-11,15,17-21H2,1H3,(H,36,45)(H,37,43)(H,38,44)(H,41,42)/p-3/t26-,27-,28-,30+/m0/s1 C35H40N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-17958 InChIKey NTAHFSRRNUUVIN-VNDOHOEKSA-K Marvin 26.1 7 2026-09-22 +CPD-17959 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCCO)N=C([O-])[C@H]3CCCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C35H43N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17959 InChI InChI=1S/C35H45N5O6/c1-46-40-23-25(26-15-8-9-17-30(26)40)22-28-33(43)38-29(21-24-13-5-4-6-14-24)35(45)39-19-11-10-18-31(39)34(44)36-27(32(42)37-28)16-7-2-3-12-20-41/h4-6,8-9,13-15,17,23,27-29,31,41H,2-3,7,10-12,16,18-22H2,1H3,(H,36,44)(H,37,42)(H,38,43)/p-2/t27-,28-,29-,31+/m0/s1 C35H43N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17959 InChIKey FCBWXCCQWZSOPS-MGUFQOSJSA-L Marvin 26.1 7 2026-09-22 +CPD-17960 SMILE Oc1nc2cssc2c1[NH+]=C([O-])c1ccccc1 C12H8N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17960 InChI InChI=1S/C12H8N2O2S2/c15-11(7-4-2-1-3-5-7)14-9-10-8(6-17-18-10)13-12(9)16/h1-6H,(H,13,16)(H,14,15) C12H8N2O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-17960 InChIKey LFCZGONOEIKIEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-17961 SMILE COn1cc(C[C@@H]2N=C([O-])[C@H](CCCCCC([O-])=O)N=C([O-])[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)[NH+]=C2[O-])c2ccccc12 C34H38N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-17961 InChI InChI=1S/C34H41N5O7/c1-46-39-21-23(24-13-8-9-15-28(24)39)20-26-32(43)37-27(19-22-11-4-2-5-12-22)34(45)38-18-10-16-29(38)33(44)35-25(31(42)36-26)14-6-3-7-17-30(40)41/h2,4-5,8-9,11-13,15,21,25-27,29H,3,6-7,10,14,16-20H2,1H3,(H,35,44)(H,36,42)(H,37,43)(H,40,41)/p-3/t25-,26-,27-,29+/m0/s1 C34H38N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-17961 InChIKey GQKZQKVIFRYTQN-PFWSVGDOSA-K Marvin 26.1 7 2026-09-22 +CPD-17962 SMILE CCCCCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O5 -2 Marvin 26.1 7 2026-09-22 +CPD-17962 InChI InChI=1S/C34H51N5O5/c1-5-7-8-9-10-11-17-26-31(40)36-27(21-24-22-39(44-4)28-18-13-12-16-25(24)28)32(41)37-30(23(3)6-2)34(43)38-20-15-14-19-29(38)33(42)35-26/h12-13,16,18,22-23,26-27,29-30H,5-11,14-15,17,19-21H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/p-2/t23?,26-,27-,29+,30-/m0/s1 C34H49N5O5 -2 Marvin 26.1 7 2026-09-22 +CPD-17962 InChIKey VEHCGISFDXGKBI-WXRZMPEBSA-L Marvin 26.1 7 2026-09-22 +CPD-17963 SMILE CN1C(=O)C(N=C([O-])C=C(C)C)=C2SSC=C12 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17963 InChI InChI=1S/C11H12N2O2S2/c1-6(2)4-8(14)12-9-10-7(5-16-17-10)13(3)11(9)15/h4-5H,1-3H3,(H,12,14)/p-1 C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17963 InChIKey JFEBCAJATWCFMT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17964 SMILE C\C=C(/C)\C(\[O-])=N\C1=C2SSC=C2N(C)C1=O C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17964 InChI InChI=1S/C11H12N2O2S2/c1-4-6(2)10(14)12-8-9-7(5-16-17-9)13(3)11(8)15/h4-5H,1-3H3,(H,12,14)/p-1/b6-4+ C11H11N2O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-17964 InChIKey PORQOSQSJUEYRC-GQCTYLIASA-M Marvin 26.1 7 2026-09-22 +CPD-17965 SMILE [NH3+][C@@H](CCCCCC([O-])=O)C([O-])=O C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17965 InChI InChI=1S/C8H15NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11/h6H,1-5,9H2,(H,10,11)(H,12,13)/p-1/t6-/m0/s1 C8H14NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17965 InChIKey YOFPFYYTUIARDI-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-17966 SMILE CCC(=O)CCCCC[C@H]([NH3+])C([O-])=O C10H19NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17966 InChI InChI=1S/C10H19NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h9H,2-7,11H2,1H3,(H,13,14)/t9-/m0/s1 C10H19NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17966 InChIKey OUGZJFOMQFQKAD-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-17968 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C89H141N6O26P2R -4 Marvin 26.1 7 2026-09-22 +CPD-17969 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C91H144N7O27P2R -4 Marvin 26.1 7 2026-09-22 +CPD-17970 SMILE CC[C@@H](O)CCCCC[C@@H]1N=C([O-])[C@H]2CCCCN2C(=O)[C@@H]([NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C1[O-])C(C)CC C34H49N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17970 InChI InChI=1S/C34H51N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,24,26-27,29-30,40H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/p-2/t22?,24-,26+,27+,29-,30+/m1/s1 C34H49N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17970 InChIKey XSKZVBPNWYDMNT-QRDSNEAZSA-L Marvin 26.1 7 2026-09-22 +CPD-17971 SMILE CCC(C)[C@@H]1[NH+]=C([O-])[C@H](Cc2cn(OC)c3ccccc23)N=C([O-])[C@H](CCCCCC(=O)CC)N=C([O-])[C@H]2CCCN2C1=O C33H45N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17971 InChI InChI=1S/C33H47N5O6/c1-5-21(3)29-33(43)37-18-12-17-28(37)32(42)34-25(15-9-7-8-13-23(39)6-2)30(40)35-26(31(41)36-29)19-22-20-38(44-4)27-16-11-10-14-24(22)27/h10-11,14,16,20-21,25-26,28-29H,5-9,12-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/p-2/t21?,25-,26-,28+,29-/m0/s1 C33H45N5O6 -2 Marvin 26.1 7 2026-09-22 +CPD-17971 InChIKey HZWIJOWMGPTNRA-LAYXVCJNSA-L Marvin 26.1 7 2026-09-22 +CPD-17972 SMILE CC[C@@H](O)CCCCC[C@H]([NH3+])C([O-])=O C10H21NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17972 InChI InChI=1S/C10H21NO3/c1-2-8(12)6-4-3-5-7-9(11)10(13)14/h8-9,12H,2-7,11H2,1H3,(H,13,14)/t8-,9+/m1/s1 C10H21NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17972 InChIKey ZIWHLYJGRCIXQX-BDAKNGLRSA-N Marvin 26.1 7 2026-09-22 +CPD-17973 SMILE COn1cc(C[C@H]([NH3+])C([O-])=O)c2ccccc12 C12H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-17973 InChI InChI=1S/C12H14N2O3/c1-17-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-17973 InChIKey ZZKJLERBXNLMTR-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-17974 SMILE [NH3+][C@@H](CCCCCCO)C([O-])=O C8H17NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17974 InChI InChI=1S/C8H17NO3/c9-7(8(11)12)5-3-1-2-4-6-10/h7,10H,1-6,9H2,(H,11,12)/t7-/m0/s1 C8H17NO3 0 Marvin 26.1 7 2026-09-22 +CPD-17974 InChIKey BXWIRZWJUWLKSW-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-17975 SMILE CCCCCCC(=O)C([O-])=O C8H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17975 InChI InChI=1S/C8H14O3/c1-2-3-4-5-6-7(9)8(10)11/h2-6H2,1H3,(H,10,11)/p-1 C8H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-17975 InChIKey GPPUPQFYDYLTIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-17978 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(Cc2[nH]c(CC3N=C(O)C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17978 InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3 C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17978 InChIKey KSQFFJKKJAEKTB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-17979 SMILE CCC1=C(C)C([O-])=NC1Cc1[nH]c(\C=C2\N=C(CC3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H37N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17979 InChI InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,15,26-27,35H,2,7,9-14H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15+ C33H37N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-17979 InChIKey DOKCNDVEPDZOJQ-RWPZCVJISA-K Marvin 26.1 7 2026-09-22 +CPD-17980 SMILE CCCCC[C@H](OO)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17980 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17980 InChIKey SGUKUZOVHSFKPH-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +CPD-17981 SMILE CCCCCCCC[C@H]([NH3+])C([O-])=O C10H21NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17981 InChI InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H21NO2 0 Marvin 26.1 7 2026-09-22 +CPD-17981 InChIKey JINGUCXQUOKWKH-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-17982 SMILE CCC(C)[C@@H](NC(=O)[C@H]([NH3+])Cc1cn(OC)c2ccccc12)C(=O)N1CCCC[C@@H]1C(=O)N[C@@H](CCCCCC(=O)CC)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H76N8O14PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17983 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]1CCCC[NH2+]1 C20H36N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-17985 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N8O21R -2 Marvin 26.1 7 2026-09-22 +CPD-17986 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20R -2 Marvin 26.1 7 2026-09-22 +CPD-17987 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C34H51N6O19R -2 Marvin 26.1 7 2026-09-22 +CPD-17988 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C71H106N13O39R3 -4 Marvin 26.1 7 2026-09-22 +CPD-17989 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H113N14O40R -4 Marvin 26.1 7 2026-09-22 +CPD-17990 SMILE COn1cc(C[C@H]([NH3+])C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](CCCCCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c2ccccc12 C49H69N8O15PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17992 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\[O-])=C1/C(=O)[C@H](CO)N(C)C1=O C22H30NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17992 InChI InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/p-1/b6-5+,20-18-/t13-,14-,15-,16-,17+,22-/m1/s1 C22H30NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17992 InChIKey QNQBPPQLRODXET-HMHJLHGTSA-M Marvin 26.1 7 2026-09-22 +CPD-17993 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(\O)=C1\C([O-])=N[C@@H](CO)C1=O C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17993 InChI InChI=1S/C21H29NO4/c1-4-5-14-8-7-13-10-12(2)6-9-15(13)21(14,3)19(25)17-18(24)16(11-23)22-20(17)26/h4-5,7-8,12-16,23,25H,6,9-11H2,1-3H3,(H,22,26)/p-1/b5-4+,19-17-/t12-,13-,14-,15-,16+,21-/m1/s1 C21H28NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17993 InChIKey TYCWBBBQIATAJE-GEZPOGBYSA-M Marvin 26.1 7 2026-09-22 +CPD-17994 SMILE C\C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17995 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)[C@@]1(C)C([O-])=N[C@@H](Cc2ccc(O)cc2)C1=O C27H30NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17995 InChI InChI=1S/C27H31NO4/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-24(30)27(5)25(31)23(28-26(27)32)17-21-11-13-22(29)14-12-21/h6-16,23,29H,17H2,1-5H3,(H,28,32)/p-1/b9-7+,15-10+,18-6+,19-8+,20-16+/t23-,27+/m0/s1 C27H30NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-17995 InChIKey VXYKTSLHEMJALI-ABULEIRLSA-M Marvin 26.1 7 2026-09-22 +CPD-17996 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C27H31NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-17996 InChI InChI=1S/C27H33NO5/c1-6-18(2)16-20(4)9-7-8-19(3)10-15-25(30)21(5)26(31)28-24(27(32)33)17-22-11-13-23(29)14-12-22/h6-16,21,24,29H,17H2,1-5H3,(H,28,31)(H,32,33)/p-2/b9-7+,15-10+,18-6+,19-8+,20-16+/t21?,24-/m0/s1 C27H31NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-17996 InChIKey QYOOOQHFZSDPSQ-BDJYZKQXSA-L Marvin 26.1 7 2026-09-22 +CPD-17997 SMILE C\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-17998 SMILE C[C@@H]1O[C@@]2(O)[C@H](CO)N(C)C(=O)[C@@]22[C@@H]1C1C=C[C@@H]3C[C@H](C)CC[C@H]3[C@]1(C)C2=O C22H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17998 InChI InChI=1S/C22H31NO5/c1-11-5-7-14-13(9-11)6-8-15-17-12(2)28-22(27)16(10-24)23(4)19(26)21(17,22)18(25)20(14,15)3/h6,8,11-17,24,27H,5,7,9-10H2,1-4H3/t11-,12+,13-,14-,15?,16+,17+,20+,21+,22+/m1/s1 C22H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-17998 InChIKey IIZSEOKGOHTBLK-VNCXRVHJSA-N Marvin 26.1 7 2026-09-22 +CPD-17999 SMILE C[C@H](CC(=O)CC(C)C([O-])=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 C30H43O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17999 InChI InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/p-1/t16-,17?,20-,22+,24+,28+,29-,30-/m1/s1 C30H43O6 -1 Marvin 26.1 7 2026-09-22 +CPD-17999 InChIKey XRXBNTYHQXKSAO-SXTFGQQDSA-M Marvin 26.1 7 2026-09-22 +CPD-18 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18 InChIKey YECLLIMZHNYFCK-RRNJGNTNSA-I Marvin 26.1 7 2026-09-22 +CPD-180 SMILE [NH3+][C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-180 InChI InChI=1S/C6H14NO8P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-6,8-11H,7H2,(H2,12,13,14)/p-1/t1-,2-,3+,4+,5-,6- C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-180 InChIKey AYESCHMRXGYEFV-CDRYSYESSA-M Marvin 26.1 7 2026-09-22 +CPD-18000 SMILE O=C1CC2OCCCC2=C1c1cccs1 C12H12O2S 0 Marvin 26.1 7 2026-09-22 +CPD-18000 InChI InChI=1S/C12H12O2S/c13-9-7-10-8(3-1-5-14-10)12(9)11-4-2-6-15-11/h2,4,6,10H,1,3,5,7H2 C12H12O2S 0 Marvin 26.1 7 2026-09-22 +CPD-18000 InChIKey FCVWHDAKNZMSON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18001 SMILE CC#CC#C\C=C1\OC2(CCCO2)C=C1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-18001 InChI InChI=1S/C13H12O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h7-8,10H,6,9,11H2,1H3/b12-7+ C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-18001 InChIKey WTRXKCNFPMTAJV-KPKJPENVSA-N Marvin 26.1 7 2026-09-22 +CPD-18002 SMILE CCCCCCC(C)C\C=C/CCCCCC([O-])=O C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18002 InChI InChI=1S/C17H32O2/c1-3-4-5-10-13-16(2)14-11-8-6-7-9-12-15-17(18)19/h8,11,16H,3-7,9-10,12-15H2,1-2H3,(H,18,19)/p-1/b11-8- C17H31O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18002 InChIKey OEOQZQDQDCPYDB-FLIBITNWSA-M Marvin 26.1 7 2026-09-22 +CPD-18003 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCc1ccc(O)c(O)c1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18003 InChI InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3,5,11,14-15,19,23-25,29,38-39,42-43H,4,6-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18003 InChIKey NDSCGRAEWDSLKF-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-18004 SMILE C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H](CCC(C)(C)O)C(C)(C)O C50H76O4 0 Marvin 26.1 7 2026-09-22 +CPD-18004 InChI InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46-/m1/s1 C50H76O4 0 Marvin 26.1 7 2026-09-22 +CPD-18004 InChIKey UVCQMCCIAHQDAF-RNTVPSGKSA-N Marvin 26.1 7 2026-09-22 +CPD-18005 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CC[C@H](CC=C(C)C)C(C)(C)O C45H66O 0 Marvin 26.1 7 2026-09-22 +CPD-18005 InChI InChI=1S/C45H66O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-32,44,46H,15,23,33-35H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H66O 0 Marvin 26.1 7 2026-09-22 +CPD-18005 InChIKey DBNMXBPBTSCRMV-DHRLHYKWSA-N Marvin 26.1 7 2026-09-22 +CPD-18006 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O C45H64O 0 Marvin 26.1 7 2026-09-22 +CPD-18006 InChI InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1 C45H64O 0 Marvin 26.1 7 2026-09-22 +CPD-18006 InChIKey KMABSCJZIWNFFA-MBGUUZMHSA-N Marvin 26.1 7 2026-09-22 +CPD-18007 SMILE CC(C)=CC[C@@H](CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-18007 InChI InChI=1S/C50H74O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-33,37,47-48,51-52H,34-36,38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-18007 InChIKey DBVNNKGZPLOLDX-VFYNWLBVSA-N Marvin 26.1 7 2026-09-22 +CPD-18008 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CC=C(C)C)C(C)(C)O)C(C)(C)O C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-18008 InChI InChI=1S/C50H72O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-34,37-38,47-48,51-52H,35-36H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,37-33+,38-34+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1 C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-18008 InChIKey YSNDIOZFQNZVGY-SOGLEDDYSA-N Marvin 26.1 7 2026-09-22 +CPD-18011 SMILE OC[C@H](COP([O-])([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C9H17O11P -2 Marvin 26.1 7 2026-09-22 +CPD-18011 InChI InChI=1S/C9H19O11P/c10-1-4(3-18-21(15,16)17)19-9-8(14)7(13)6(12)5(2-11)20-9/h4-14H,1-3H2,(H2,15,16,17)/p-2/t4-,5-,6-,7+,8-,9+/m1/s1 C9H17O11P -2 Marvin 26.1 7 2026-09-22 +CPD-18011 InChIKey PLJAVYDLNJODGD-NZJLWHDDSA-L Marvin 26.1 7 2026-09-22 +CPD-18012 SMILE CC1(O)C(O)[NH+]=C([O-])N=C1[O-] C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18012 InChI InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)/p-1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18012 InChIKey GUKSGXOLJNWRLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18013 SMILE OC1[NH+]=C([O-])N=C([O-])C1O C4H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18013 InChI InChI=1S/C4H6N2O4/c7-1-2(8)5-4(10)6-3(1)9/h1-2,7-8H,(H2,5,6,9,10)/p-1 C4H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18013 InChIKey NHOKUDODDWSIAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18014 SMILE CC1(O)C[NH+]=C([O-])N=C1[O-] C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18014 InChI InChI=1S/C5H8N2O3/c1-5(10)2-6-4(9)7-3(5)8/h10H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18014 InChIKey UIHWKXHRHOBLKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18015 SMILE OC1C[NH+]=C([O-])N=C1[O-] C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18015 InChI InChI=1S/C4H6N2O3/c7-2-1-5-4(9)6-3(2)8/h2,7H,1H2,(H2,5,6,8,9)/p-1 C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18015 InChIKey RFKUZJDCLCWCDQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18016 SMILE OC1=C[NH+]=C([O-])NC1=[NH2+] C4H6N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-18016 InChI InChI=1S/C4H5N3O2/c5-3-2(8)1-6-4(9)7-3/h1,8H,(H3,5,6,7,9)/p+1 C4H6N3O2 1 Marvin 26.1 7 2026-09-22 +CPD-18016 InChIKey NLLCDONDZDHLCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-18017 SMILE Oc1ncc(O)c(O)n1 C4H4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18017 InChI InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9) C4H4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18017 InChIKey OFJNVANOCZHTMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18018 SMILE Oc1nc(O)c(O)c(O)n1 C4H4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18018 InChI InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10) C4H4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18018 InChIKey YFQOVSGFCVQZSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18019 SMILE Nc1nc(O)nc(O)c1O C4H5N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18019 InChI InChI=1S/C4H5N3O3/c5-2-1(8)3(9)7-4(10)6-2/h8H,(H4,5,6,7,9,10) C4H5N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18019 InChIKey SPOYOCCBDWULRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18021 SMILE CC(C)=CC[C@@H](\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H](CCC(C)(C)O)C(C)(C)O)C(C)(C)O C50H74O3 0 Marvin 26.1 7 2026-09-22 +CPD-18021 InChI InChI=1S/C50H74O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-33,35-36,46-47,51-53H,34,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,35-32+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1 C50H74O3 0 Marvin 26.1 7 2026-09-22 +CPD-18021 InChIKey YZHIJCLHPFRXMT-HUITWBMXSA-N Marvin 26.1 7 2026-09-22 +CPD-18023 SMILE CC(C)\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18023 InChI InChI=1S/C27H44N7O17P3S/c1-15(2)5-6-18(36)55-10-9-29-17(35)7-8-30-25(39)22(38)27(3,4)12-48-54(45,46)51-53(43,44)47-11-16-21(50-52(40,41)42)20(37)26(49-16)34-14-33-19-23(28)31-13-32-24(19)34/h5-6,13-16,20-22,26,37-38H,7-12H2,1-4H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18023 InChIKey GJLUGLKKLPHWPU-SYLRIUJSSA-I Marvin 26.1 7 2026-09-22 +CPD-18024 SMILE O[C@@H]1[C@@H](O)C(=O)C[C@@](O)(COP([O-])([O-])=O)[C@H]1O C7H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-18024 InChI InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/p-2/t4-,5+,6-,7+/m0/s1 C7H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-18024 InChIKey WBHJALJLPRKCBI-BNHYGAARSA-L Marvin 26.1 7 2026-09-22 +CPD-18026 SMILE COC(=O)c1c(C)c2OCOc2c2[C@@H]3COC(=O)[C@@]4(CS[C@@H]([C@H]5[C@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N35)c12)NCCc1cc(O)c(OC)cc41 C39H43N3O11S 0 Marvin 26.1 7 2026-09-22 +CPD-18026 InChI InChI=1S/C39H43N3O11S/c1-16-9-19-10-21-36(45)42-22-13-51-38(47)39(20-12-24(48-4)23(43)11-18(20)7-8-40-39)14-54-35(30(42)29(41(21)3)26(19)31(44)32(16)49-5)28-25(37(46)50-6)17(2)33-34(27(22)28)53-15-52-33/h9,11-12,21-22,29-30,35-36,40,43-45H,7-8,10,13-15H2,1-6H3/t21-,22-,29-,30+,35+,36-,39-/m0/s1 C39H43N3O11S 0 Marvin 26.1 7 2026-09-22 +CPD-18026 InChIKey UTTHGGZTYIAJCP-UTFQCNFPSA-N Marvin 26.1 7 2026-09-22 +CPD-18027 SMILE COC1=C(C)C(=O)C2=C(C(CO)N3C(C#N)C4CC5C6OCCN6C2C3C5N4C)C1=O C22H26N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18027 InChI InChI=1S/C22H26N4O5/c1-9-19(28)15-14(20(29)21(9)30-3)13(8-27)26-12(7-23)11-6-10-16(24(11)2)18(26)17(15)25-4-5-31-22(10)25/h10-13,16-18,22,27H,4-6,8H2,1-3H3 C22H26N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18027 InChIKey KDWXMIJUXUSUMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18028 SMILE COc1cccc2C[C@H]3[C@H]4[C@@H](C[C@@H]([C@H]5OC[C@H](N35)c12)N4C)C([O-])=O C18H21N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18028 InChI InChI=1S/C18H22N2O4/c1-19-12-7-10(18(21)22)16(19)11-6-9-4-3-5-14(23-2)15(9)13-8-24-17(12)20(11)13/h3-5,10-13,16-17H,6-8H2,1-2H3,(H,21,22)/p-1/t10-,11+,12+,13+,16-,17-/m1/s1 C18H21N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18028 InChIKey VOUMVHRRAVBACH-RXCQEBQVSA-M Marvin 26.1 7 2026-09-22 +CPD-18029 SMILE COc1c(C)cc(C[C@H]([NH3+])C([O-])=O)cc1O C11H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-18029 InChI InChI=1S/C11H15NO4/c1-6-3-7(4-8(12)11(14)15)5-9(13)10(6)16-2/h3,5,8,13H,4,12H2,1-2H3,(H,14,15)/t8-/m0/s1 C11H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-18029 InChIKey WCPBEUSWIVLNSK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-1803 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-1803 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13-/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-1803 InChIKey DUOKWMWKFGDUDQ-GRRZBWEESA-L Marvin 26.1 7 2026-09-22 +CPD-18030 SMILE COc1c(C)cc2C[C@H]3[C@@H]4N[C@@H](Cc5c(O)c(C)c(OC)c(O)c45)[C@H](O)N3[C@@H](CNC(=O)[C@H](C)NC([*])=O)c2c1O C28H35N4O8R 0 Marvin 26.1 7 2026-09-22 +CPD-18031 SMILE CCCCc1ccc(nc1)C([O-])=O C10H12NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-18031 InChI InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)/p-1 C10H12NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-18031 InChIKey DGMPVYSXXIOGJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18032 SMILE C[C@H](O)CCc1ccc(nc1)C([O-])=O C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18032 InChI InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14)/p-1/t7-/m0/s1 C10H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18032 InChIKey GYQWAMYDGNUNNL-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-18033 SMILE [O-]C(=O)c1ccc(CCC=C)cn1 C10H10NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-18033 InChI InChI=1S/C10H11NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h2,5-7H,1,3-4H2,(H,12,13)/p-1 C10H10NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-18033 InChIKey CHNSJWFYRAXVMQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18034 SMILE CCCCc1ccc(nc1)C(=O)OC C11H15NO2 0 Marvin 26.1 7 2026-09-22 +CPD-18034 InChI InChI=1S/C11H15NO2/c1-3-4-5-9-6-7-10(12-8-9)11(13)14-2/h6-8H,3-5H2,1-2H3 C11H15NO2 0 Marvin 26.1 7 2026-09-22 +CPD-18034 InChIKey QHFSYCQAXCWCQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18035 SMILE CCCCCSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18036 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])[C@H](C)[NH3+])N3[C@@H](O)[C@@H]4Cc5cc(C)c(OC)c(O)c5[C@H]([C@@H]3C2)N4C)C1=O C28H36N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-18036 InChI InChI=1S/C28H36N4O7/c1-11-7-14-8-17-28(37)32-16(21(31(17)4)19(14)23(34)25(11)38-5)9-15-20(18(32)10-30-27(36)13(3)29)24(35)26(39-6)12(2)22(15)33/h7,13,16-18,21,28,34,37H,8-10,29H2,1-6H3,(H,30,36)/t13-,16-,17-,18-,21-,28-/m0/s1 C28H36N4O7 0 Marvin 26.1 7 2026-09-22 +CPD-18036 InChIKey GKUZBRIJGIGFKC-DODRDYGUSA-N Marvin 26.1 7 2026-09-22 +CPD-18037 SMILE CO[C@@H]1[C@@H]2[C@H](O)N3[C@@H](CN=C([O-])[C@H](C)[NH3+])C4=C(C[C@H]3[C@H](N2C)c2c(O)c(OC)c(C)c(O)c12)C(=O)C(C)=C(OC)C4=O C29H38N4O9 0 Marvin 26.1 7 2026-09-22 +CPD-18037 InChI InChI=1S/C29H38N4O9/c1-10-21(34)13-8-14-19-17-18(22(35)11(2)26(41-6)24(17)37)27(42-7)20(32(19)4)29(39)33(14)15(9-31-28(38)12(3)30)16(13)23(36)25(10)40-5/h12,14-15,19-20,27,29,35,37,39H,8-9,30H2,1-7H3,(H,31,38)/t12-,14-,15-,19-,20?,27-,29-/m0/s1 C29H38N4O9 0 Marvin 26.1 7 2026-09-22 +CPD-18037 InChIKey QSLZNGPMBOCIAZ-KMBUAGLISA-N Marvin 26.1 7 2026-09-22 +CPD-18039 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](C2)[C@@H]2N(C)[C@@H](CC4=C2C(=O)C(OC)=C(C)C4=O)[C@@H]3C#N)C1=O C29H33N5O7 0 Marvin 26.1 7 2026-09-22 +CPD-18039 InChI InChI=1S/C29H33N5O7/c1-11-23(35)14-8-17-22-21-15(24(36)12(2)28(41-6)26(21)38)7-16(33(22)4)18(9-30)34(17)19(10-32-29(39)13(3)31)20(14)25(37)27(11)40-5/h13,16-19,22H,7-8,10,31H2,1-6H3,(H,32,39)/t13?,16-,17-,18-,19-,22-/m0/s1 C29H33N5O7 0 Marvin 26.1 7 2026-09-22 +CPD-18039 InChIKey KLKJKXQSKPPFSJ-NRBTTYPXSA-N Marvin 26.1 7 2026-09-22 +CPD-18040 SMILE COC1=C(C)C(=O)C2=C([C@H](CN=C([O-])C(C)[NH3+])N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H34N4O8 0 Marvin 26.1 7 2026-09-22 +CPD-18040 InChI InChI=1S/C28H34N4O8/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(31(20)4)28(38)32(15)17(9-30-27(37)12(3)29)18(13)23(35)25(10)39-5/h12,15-17,20,28,38H,7-9,29H2,1-6H3,(H,30,37)/t12?,15-,16-,17-,20-,28-/m0/s1 C28H34N4O8 0 Marvin 26.1 7 2026-09-22 +CPD-18040 InChIKey VEMFXBJKYGFIRD-RSBOUXKJSA-N Marvin 26.1 7 2026-09-22 +CPD-18041 SMILE COC1=C(C)C(=O)C2=C([C@H](CNC(=O)C(C)=O)N3[C@@H](O)[C@@H]4CC5=C([C@H]([C@@H]3C2)N4C)C(=O)C(OC)=C(C)C5=O)C1=O C28H31N3O9 0 Marvin 26.1 7 2026-09-22 +CPD-18041 InChI InChI=1S/C28H31N3O9/c1-10-21(33)13-7-15-20-19-14(22(34)11(2)26(40-6)24(19)36)8-16(30(20)4)28(38)31(15)17(9-29-27(37)12(3)32)18(13)23(35)25(10)39-5/h15-17,20,28,38H,7-9H2,1-6H3,(H,29,37)/t15-,16-,17-,20-,28-/m0/s1 C28H31N3O9 0 Marvin 26.1 7 2026-09-22 +CPD-18041 InChIKey FKBKETJRCKZDAM-TVWJAPESSA-N Marvin 26.1 7 2026-09-22 +CPD-18042 SMILE NC(=O)CC[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)CC([*])NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C1=O C37H51N12O14R 0 Marvin 26.1 7 2026-09-22 +CPD-18043 SMILE NC1=Cc2cc(O)c(O)cc2N2[C@@H](CC[NH+]=C12)C(=O)N[*] C13H14N4O3R 1 Marvin 26.1 7 2026-09-22 +CPD-18044 SMILE CCCCCCCCCCCCCC(O)=N[C@@H](CCC([O-])=NC(Cc1ccc(O)cc1)C1=[NH+]CC[C@H](N1)C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H](CO)C([O-])=N[C@@H](CCCN([O-])C=O)C([O-])=N[C@H]1CCCCN=C([O-])[C@@H]([NH+]=C([O-])[C@@H](N=C([O-])[C@H](CCCN(O)C=O)N=C1[O-])C(C)O)C(C)O)C([O-])=O C70H107N18O22 -9 Marvin 26.1 7 2026-09-22 +CPD-18044 InChI InChI=1S/C70H115N18O22/c1-4-5-6-7-8-9-10-11-12-13-14-24-55(96)76-51(69(107)108)29-30-56(97)77-52(37-44-25-27-45(95)28-26-44)59-73-34-31-50(78-59)63(101)84-54(39-90)65(103)81-47(21-17-33-75-70(71)72)62(100)83-53(38-89)66(104)82-48(22-18-35-87(109)40-91)61(99)79-46-20-15-16-32-74-67(105)57(42(2)93)86-68(106)58(43(3)94)85-64(102)49(80-60(46)98)23-19-36-88(110)41-92/h25-28,40-43,46-54,57-58,89-90,93-95,110H,4-24,29-39H2,1-3H3,(H,73,78)(H,74,105)(H,76,96)(H,77,97)(H,79,99)(H,80,98)(H,81,103)(H,82,104)(H,83,100)(H,84,101)(H,85,102)(H,86,106)(H,107,108)(H4,71,72,75)/q-1/p-8/t42?,43?,46-,47-,48-,49-,50-,51-,52?,53-,54-,57-,58-/m0/s1 C70H107N18O22 -9 Marvin 26.1 7 2026-09-22 +CPD-18044 InChIKey DVBLVQULNNNQCB-BTDMIFMPSA-F Marvin 26.1 7 2026-09-22 +CPD-18045 SMILE CC(=O)c1c(O)cc(O)c(C(C)=O)c1O C10H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-18045 InChI InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3 C10H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-18045 InChIKey PIFFQYJYNWXNGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18046 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H39N4O14P 2 Marvin 26.1 7 2026-09-22 +CPD-18046 InChI InChI=1S/C18H37N4O14P/c19-2-6-10(25)11(26)12(27)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)9(24)7(3-23)33-18/h4-18,23-28H,1-3,19-22H2,(H2,29,30,31)/p+2/t4-,5+,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H39N4O14P 2 Marvin 26.1 7 2026-09-22 +CPD-18046 InChIKey BYDMXKGWWVIYQK-RNYPGETLSA-P Marvin 26.1 7 2026-09-22 +CPD-18047 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H41N5O13P 3 Marvin 26.1 7 2026-09-22 +CPD-18047 InChI InChI=1S/C18H38N5O13P/c19-2-6-11(26)12(27)9(23)17(32-6)34-14-4(20)1-5(21)15(13(14)28)35-18-16(36-37(29,30)31)8(22)10(25)7(3-24)33-18/h4-18,24-28H,1-3,19-23H2,(H2,29,30,31)/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O13P 3 Marvin 26.1 7 2026-09-22 +CPD-18047 InChIKey WTVPFYFBRXKERY-XKKMFIIVSA-Q Marvin 26.1 7 2026-09-22 +CPD-18048 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)[C@H]([NH3+])C[C@@H]1O C18H41N5O12P 3 Marvin 26.1 7 2026-09-22 +CPD-18048 InChI InChI=1S/C18H38N5O12P/c19-3-9-8(25)2-7(22)17(31-9)33-14-5(20)1-6(21)15(13(14)27)34-18-16(35-36(28,29)30)11(23)12(26)10(4-24)32-18/h5-18,24-27H,1-4,19-23H2,(H2,28,29,30)/p+3/t5-,6+,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O12P 3 Marvin 26.1 7 2026-09-22 +CPD-18048 InChIKey CIJQBUDKHBXHON-PBHPGRRBSA-Q Marvin 26.1 7 2026-09-22 +CPD-18049 SMILE [NH3+]C[C@@H]1CC[C@@H]([NH3+])[C@@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3OP([O-])([O-])=O)[C@H]2O)O1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-22 +CPD-18049 InChI InChI=1S/C18H38N5O11P/c19-4-6-1-2-7(20)17(30-6)32-14-8(21)3-9(22)15(13(14)26)33-18-16(34-35(27,28)29)11(23)12(25)10(5-24)31-18/h6-18,24-26H,1-5,19-23H2,(H2,27,28,29)/p+3/t6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16+,17+,18+/m0/s1 C18H41N5O11P 3 Marvin 26.1 7 2026-09-22 +CPD-18049 InChIKey MXMQTHMIKQNHFR-RIAUZLPBSA-Q Marvin 26.1 7 2026-09-22 +CPD-18050 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H47N6O13P 2 Marvin 26.1 7 2026-09-22 +CPD-18050 InChI InChI=1S/C22H45N6O13P/c23-4-3-12(30)20(33)28-11-5-10(26)17(39-21-9(25)2-1-8(6-24)37-21)16(32)18(11)40-22-19(41-42(34,35)36)14(27)15(31)13(7-29)38-22/h8-19,21-22,29-32H,1-7,23-27H2,(H,28,33)(H2,34,35,36)/p+2/t8-,9+,10-,11+,12-,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H47N6O13P 2 Marvin 26.1 7 2026-09-22 +CPD-18050 InChIKey LSGFDPXVLWDLSF-VGNKJVEZSA-P Marvin 26.1 7 2026-09-22 +CPD-18051 SMILE [NH3+]CC[C@H](O)C([O-])=N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1OP([O-])([O-])=O C22H45N5O16P 1 Marvin 26.1 7 2026-09-22 +CPD-18051 InChI InChI=1S/C22H44N5O16P/c23-2-1-8(29)20(35)27-7-3-6(25)17(41-21-15(33)14(32)13(31)9(4-24)39-21)16(34)18(7)42-22-19(43-44(36,37)38)11(26)12(30)10(5-28)40-22/h6-19,21-22,28-34H,1-5,23-26H2,(H,27,35)(H2,36,37,38)/p+1/t6-,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18-,19+,21+,22+/m0/s1 C22H45N5O16P 1 Marvin 26.1 7 2026-09-22 +CPD-18051 InChIKey NWJZMCKMOQEJBD-UYFVGKHTSA-O Marvin 26.1 7 2026-09-22 +CPD-18052 SMILE C[NH2+][C@@H]1[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3OC(C[NH3+])=CC[C@H]3[NH3+])[C@@H]2O)OC[C@]1(C)O C19H41N5O10P 3 Marvin 26.1 7 2026-09-22 +CPD-18052 InChI InChI=1S/C19H38N5O10P/c1-19(26)7-30-18(15(16(19)24-2)34-35(27,28)29)33-14-11(23)5-10(22)13(12(14)25)32-17-9(21)4-3-8(6-20)31-17/h3,9-18,24-26H,4-7,20-23H2,1-2H3,(H2,27,28,29)/p+3/t9-,10+,11-,12+,13-,14+,15-,16-,17-,18+,19+/m1/s1 C19H41N5O10P 3 Marvin 26.1 7 2026-09-22 +CPD-18052 InChIKey OVOHVJVZOJPCOH-YLCAPIJQSA-Q Marvin 26.1 7 2026-09-22 +CPD-18053 SMILE CC[NH2+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2OC(C[NH3+])=CC[C@H]2[NH3+])[C@H](O)[C@H]1O[C@@H]1OC[C@](C)(O)[C@H]([NH2+]C)[C@H]1OP([O-])([O-])=O C21H45N5O10P 3 Marvin 26.1 7 2026-09-22 +CPD-18053 InChI InChI=1S/C21H42N5O10P/c1-4-26-13-7-12(24)15(34-19-11(23)6-5-10(8-22)33-19)14(27)16(13)35-20-17(36-37(29,30)31)18(25-3)21(2,28)9-32-20/h5,11-20,25-28H,4,6-9,22-24H2,1-3H3,(H2,29,30,31)/p+3/t11-,12+,13-,14+,15-,16+,17-,18-,19-,20+,21+/m1/s1 C21H45N5O10P 3 Marvin 26.1 7 2026-09-22 +CPD-18053 InChIKey OSJVQLVTXRKQCU-SRMZGXPFSA-Q Marvin 26.1 7 2026-09-22 +CPD-18054 SMILE COC(=O)\C(=C\C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C23H28NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18054 InChI InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/p-1/b8-7+,14-12+,15-13+,16-9+,17-6+/t20-,22-,23-/m0/s1 C23H28NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18054 InChIKey FZFYFSUIOSWLHW-UNZVFGKVSA-M Marvin 26.1 7 2026-09-22 +CPD-18055 SMILE C\C=C(/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-])\C([O-])=O C22H25NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-18055 InChI InChI=1S/C22H27NO7/c1-5-16(18(26)27)12-14(3)11-13(2)7-6-8-15(4)17(25)22-19(30-22)21(29,9-10-24)23-20(22)28/h5-8,11-12,19,24,29H,9-10H2,1-4H3,(H,23,28)(H,26,27)/p-2/b7-6+,13-11+,14-12+,15-8+,16-5+/t19-,21-,22-/m0/s1 C22H25NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-18055 InChIKey XHUWOZSYNQDIPZ-WTMYMIRESA-L Marvin 26.1 7 2026-09-22 +CPD-18056 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@](O)(CCO)N=C2[O-] C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18056 InChI InChI=1S/C22H29NO6/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)18(26)22-19(29-22)21(28,9-10-24)23-20(22)27/h5-8,11-12,19,24-25,28H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t19-,21-,22-/m0/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18056 InChIKey ASBKGJSDHSLXIL-AYKBXPPYSA-M Marvin 26.1 7 2026-09-22 +CPD-18057 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18057 InChI InChI=1S/C22H29NO4/c1-5-18(14-25)12-16(3)11-15(2)7-6-8-17(4)21(26)20-13-19(9-10-24)23-22(20)27/h5-8,11-13,19,24-25H,9-10,14H2,1-4H3,(H,23,27)/p-1/b7-6+,15-11+,16-12+,17-8+,18-5+ C22H28NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18057 InChIKey BXRAGMDRNOMBQY-FMKUDDBASA-M Marvin 26.1 7 2026-09-22 +CPD-18058 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)C1=CC(CCO)N=C1[O-] C22H28NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18058 InChI InChI=1S/C22H29NO3/c1-6-15(2)12-17(4)13-16(3)8-7-9-18(5)21(25)20-14-19(10-11-24)23-22(20)26/h6-9,12-14,19,24H,10-11H2,1-5H3,(H,23,26)/p-1/b8-7+,15-6-,16-13+,17-12+,18-9+ C22H28NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18058 InChIKey WLLPAVXJVZPQLM-JMMAOSCDSA-M Marvin 26.1 7 2026-09-22 +CPD-18059 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18060 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)[C@]12O[C@H]1[C@@H](CCO)N=C2[O-] C22H28NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18060 InChI InChI=1S/C22H29NO5/c1-5-17(13-25)12-15(3)11-14(2)7-6-8-16(4)19(26)22-20(28-22)18(9-10-24)23-21(22)27/h5-8,11-12,18,20,24-25H,9-10,13H2,1-4H3,(H,23,27)/p-1/b7-6+,14-11+,15-12+,16-8+,17-5+/t18-,20+,22+/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18060 InChIKey JRILNOGTDDRWKP-LXBAPMGGSA-M Marvin 26.1 7 2026-09-22 +CPD-18062 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C17H25N4O14P -2 Marvin 26.1 7 2026-09-22 +CPD-18062 InChI InChI=1S/C17H27N4O14P/c18-4-7(23)13-10(24)6(22)3-17(34-13,15(27)28)35-36(30,31)32-5-8-11(25)12(26)14(33-8)21-2-1-9(19)20-16(21)29/h1-2,6-8,10-14,22-26H,3-5,18H2,(H,27,28)(H,30,31)(H2,19,20,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1 C17H25N4O14P -2 Marvin 26.1 7 2026-09-22 +CPD-18062 InChIKey DRAKZHNWGXXUTP-XKKDATLGSA-L Marvin 26.1 7 2026-09-22 +CPD-18063 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-18063 InChI InChI=1S/C8H15NO7/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,10-12,15H,1-2,9H2,(H,13,14)/t3-,4-,5-,6-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-18063 InChIKey GOPKKCUKKPELKY-HXUQBWEZSA-N Marvin 26.1 7 2026-09-22 +CPD-18064 SMILE O[C@H](C=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18064 InChI InChI=1S/C8H12O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h2-6,10-12,15H,1H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18064 InChIKey RSSDMTJWCNYGHQ-HXUQBWEZSA-M Marvin 26.1 7 2026-09-22 +CPD-18065 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18065 InChI InChI=1S/C76H143N3O29P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)78-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(79-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-77/h53-60,65-74,80-85,90-91H,5-52,77H2,1-4H3,(H,78,86)(H,79,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-6/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H137N3O29P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18065 InChIKey IQKHBEQGCLYPKV-ACUQGRCXSA-H Marvin 26.1 7 2026-09-22 +CPD-18066 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)C[NH3+])C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-22 +CPD-18066 InChI InChI=1S/C76H144N3O32P3/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(85)78-65-71(106-63(87)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(90)59(104-74(65)111-114(99,100)101)51-102-73-66(79-62(86)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(107-64(88)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(110-113(96,97)98)60(105-73)52-103-76(75(91)92)49-58(109-112(93,94)95)67(89)69(108-76)57(84)50-77/h53-60,65-74,80-84,89-90H,5-52,77H2,1-4H3,(H,78,85)(H,79,86)(H,91,92)(H2,93,94,95)(H2,96,97,98)(H2,99,100,101)/p-8/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H136N3O32P3 -8 Marvin 26.1 7 2026-09-22 +CPD-18066 InChIKey ZSEMEZNMCGDQGV-ACUQGRCXSA-F Marvin 26.1 7 2026-09-22 +CPD-18067 SMILE C\C=C(\C)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18067 InChI InChI=1S/C22H33NO4/c1-6-16(2)12-18(4)13-17(3)8-7-9-19(5)21(26)14-22(27)23-20(15-25)10-11-24/h6-9,12-13,20,24-25H,10-11,14-15H2,1-5H3,(H,23,27)/p-1/b8-7+,16-6-,17-13+,18-12+,19-9+ C22H32NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18067 InChIKey BJAGVXYLVWYBQF-VOJFKGDTSA-M Marvin 26.1 7 2026-09-22 +CPD-18068 SMILE C\C=C(\CO)/C=C(\C)/C=C(\C)/C=C/C=C(\C)C(=O)CC([O-])=NC(CO)CCO C22H32NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18068 InChI InChI=1S/C22H33NO5/c1-5-19(14-25)12-17(3)11-16(2)7-6-8-18(4)21(27)13-22(28)23-20(15-26)9-10-24/h5-8,11-12,20,24-26H,9-10,13-15H2,1-4H3,(H,23,28)/p-1/b7-6+,16-11+,17-12+,18-8+,19-5+ C22H32NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18068 InChIKey XAQPTFWOZFYBOH-NXHKTFJCSA-M Marvin 26.1 7 2026-09-22 +CPD-18070 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H52NO9 1 Marvin 26.1 7 2026-09-22 +CPD-18070 InChI InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H52NO9 1 Marvin 26.1 7 2026-09-22 +CPD-18070 InChIKey IUPCWCLVECYZRV-PJIGYSDQSA-O Marvin 26.1 7 2026-09-22 +CPD-18072 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO7 1 Marvin 26.1 7 2026-09-22 +CPD-18072 InChI InChI=1S/C31H53NO7/c1-10-23-15-19(4)25(33)13-12-18(3)14-20(5)27(11-2)38-28(35)17-26(34)22(7)30(23)39-31-29(36)24(32(8)9)16-21(6)37-31/h12-14,19-24,26-27,29-31,34,36H,10-11,15-17H2,1-9H3/p+1/b13-12+,18-14+/t19-,20+,21-,22+,23+,24+,26-,27-,29-,30-,31-/m1/s1 C31H54NO7 1 Marvin 26.1 7 2026-09-22 +CPD-18072 InChIKey JXDJMMZRVGWZJB-KBQANNOCSA-O Marvin 26.1 7 2026-09-22 +CPD-18073 SMILE CC[C@H]1C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C C31H54NO8 1 Marvin 26.1 7 2026-09-22 +CPD-18073 InChI InChI=1S/C31H53NO8/c1-10-21-14-17(3)23(33)12-13-31(7)29(40-31)20(6)25(11-2)38-26(35)16-24(34)19(5)28(21)39-30-27(36)22(32(8)9)15-18(4)37-30/h12-13,17-22,24-25,27-30,34,36H,10-11,14-16H2,1-9H3/p+1/b13-12+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO8 1 Marvin 26.1 7 2026-09-22 +CPD-18073 InChIKey QBBYUEGIXAMUPX-RBVKXQQESA-O Marvin 26.1 7 2026-09-22 +CPD-18074 SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CCO)C[C@@H](C)C(=O)\C=C\C2(C)OC2[C@@H]1C C31H54NO9 1 Marvin 26.1 7 2026-09-22 +CPD-18074 InChI InChI=1S/C31H53NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12,17-22,24-25,27-30,33,35,37H,9,11,13-16H2,1-8H3/p+1/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27-,28-,29?,30-,31?/m1/s1 C31H54NO9 1 Marvin 26.1 7 2026-09-22 +CPD-18074 InChIKey GRMXJKDVOPKCDG-PJIGYSDQSA-O Marvin 26.1 7 2026-09-22 +CPD-18075 SMILE CC(CCC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H84O2 0 Marvin 26.1 7 2026-09-22 +CPD-18075 InChI InChI=1S/C56H84O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,38-40,49,57-58H,14-21,23,25,27,29,31,33,35-37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,50-40+ C56H84O2 0 Marvin 26.1 7 2026-09-22 +CPD-18075 InChIKey JPJNJGUVBIIAPD-ISIUCFNPSA-N Marvin 26.1 7 2026-09-22 +CPD-18076 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+CPD-18196 InChI InChI=1S/C56H82O6S/c1-42(22-14-24-44(3)26-16-28-46(5)30-18-32-48(7)34-20-36-50(9)41-62-63(59,60)61)21-13-23-43(2)25-15-27-45(4)29-17-31-47(6)33-19-35-49(8)39-40-52-51(10)55(57)53-37-11-12-38-54(53)56(52)58/h11-12,21,24-25,28-29,32,36-39,47H,13-20,22-23,26-27,30-31,33-35,40-41H2,1-10H3,(H,59,60,61)/p-1/b42-21+,43-25+,44-24+,45-29+,46-28+,48-32+,49-39+,50-36+ C56H81O6S -1 Marvin 26.1 7 2026-09-22 +CPD-18196 InChIKey YLFBUPJPGZEDIM-HSHHTCJHSA-M Marvin 26.1 7 2026-09-22 +CPD-18197 SMILE COc1cc(OC)c2C(=O)C3=C(CC(C)(O)OC3=O)C(=O)c2c1O C16H14O8 0 Marvin 26.1 7 2026-09-22 +CPD-18197 InChI InChI=1S/C16H14O8/c1-16(21)5-6-9(15(20)24-16)14(19)10-7(22-2)4-8(23-3)13(18)11(10)12(6)17/h4,18,21H,5H2,1-3H3 C16H14O8 0 Marvin 26.1 7 2026-09-22 +CPD-18197 InChIKey AMGBYYVWJBYSHU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18198 SMILE NC1=C(S)\C(=C/[S-])N=C1[O-] C5H4N2OS2 -2 Marvin 26.1 7 2026-09-22 +CPD-18198 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,9-10H,6H2,(H,7,8)/p-2/b2-1+ C5H4N2OS2 -2 Marvin 26.1 7 2026-09-22 +CPD-18198 InChIKey ZOBRMFOBEGTXDO-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +CPD-18199 SMILE CC([O-])=NC1=C(S)\C(=C/[S-])N=C1[O-] C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18199 InChI InChI=1S/C7H8N2O2S2/c1-3(10)8-5-6(13)4(2-12)9-7(5)11/h2,12-13H,1H3,(H,8,10)(H,9,11)/p-3/b4-2+ C7H5N2O2S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18199 InChIKey LGIRKHAVJNMPDP-DUXPYHPUSA-K Marvin 26.1 7 2026-09-22 +CPD-182 SMILE CC1=CC(=O)Oc2cc(O)ccc12 C10H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-182 InChI InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 C10H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-182 InChIKey HSHNITRMYYLLCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18201 SMILE [O-]C1=N\C(=C\S)C(S)C1=N C5H5N2OS2 -1 Marvin 26.1 7 2026-09-22 +CPD-18201 InChI InChI=1S/C5H6N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,4,6,9-10H,(H,7,8)/p-1/b2-1+,6-3? C5H5N2OS2 -1 Marvin 26.1 7 2026-09-22 +CPD-18201 InChIKey NPIQAWSIYDPIFA-LLCPMXLLSA-M Marvin 26.1 7 2026-09-22 +CPD-18202 SMILE [NH3+]C1C(S)\C(=C/S)N=C1[O-] C5H8N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-18202 InChI InChI=1S/C5H8N2OS2/c6-3-4(10)2(1-9)7-5(3)8/h1,3-4,9-10H,6H2,(H,7,8)/b2-1+ C5H8N2OS2 0 Marvin 26.1 7 2026-09-22 +CPD-18202 InChIKey BQADNJZQJRCGIG-OWOJBTEDSA-N Marvin 26.1 7 2026-09-22 +CPD-18203 SMILE [NH3+]C1C(S)C(C=S)(N=C1[O-])C([O-])=O C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-18203 InChI InChI=1S/C6H8N2O3S2/c7-2-3(13)6(1-12,5(10)11)8-4(2)9/h1-3,13H,7H2,(H,8,9)(H,10,11)/p-1 C6H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-18203 InChIKey HMFSLSIWMRHWGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18204 SMILE CCCCC\C=C\C(C)CCCCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18204 InChI InChI=1S/C19H36O2/c1-3-4-5-9-12-15-18(2)16-13-10-7-6-8-11-14-17-19(20)21/h12,15,18H,3-11,13-14,16-17H2,1-2H3,(H,20,21)/p-1/b15-12+ C19H35O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18204 InChIKey ATAFFFIQYLMZPZ-NTCAYCPXSA-M Marvin 26.1 7 2026-09-22 +CPD-18205 SMILE CCCCCc1cc(C)c(CCCCCCCCC([O-])=O)o1 C19H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18205 InChI InChI=1S/C19H32O3/c1-3-4-9-12-17-15-16(2)18(22-17)13-10-7-5-6-8-11-14-19(20)21/h15H,3-14H2,1-2H3,(H,20,21)/p-1 C19H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18205 InChIKey TUQVXFOSXOCQCM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18206 SMILE C\C=C1/N=C([O-])\[C@H]2CSSCC\C=C\[C@H](CC([O-])=N[C@H](C(C)C)C([O-])=N2)OC(=O)[C@@H](\[NH+]=C/1\O)C(C)C C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-18206 InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/p-2/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1 C24H34N4O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-18206 InChIKey OHRURASPPZQGQM-GCCNXGTGSA-L Marvin 26.1 7 2026-09-22 +CPD-18207 SMILE COC1=CC(=O)c2c(O)c3C(=O)c4c(C)cc(OC)cc4Oc3c(O)c2C1=O C20H14O8 0 Marvin 26.1 7 2026-09-22 +CPD-18207 InChI InChI=1S/C20H14O8/c1-7-4-8(26-2)5-10-12(7)17(23)15-18(24)13-9(21)6-11(27-3)16(22)14(13)19(25)20(15)28-10/h4-6,24-25H,1-3H3 C20H14O8 0 Marvin 26.1 7 2026-09-22 +CPD-18207 InChIKey ZOQMSOSJEWBMHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18208 SMILE Cc1cc([O-])cc2Oc3cc4cc(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18208 InChI InChI=1S/C18H12O6/c1-7-2-9(19)6-13-14(7)17(22)16-12(24-13)4-8-3-10(20)5-11(21)15(8)18(16)23/h2-6,19-21,23H,1H3/p-2 C18H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18208 InChIKey NHQTZEGDZSRZIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18209 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H44N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-1821 SMILE [NH3+]CCCC[NH2+]CCCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-22 +CPD-1821 InChI InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-22 +CPD-1821 InChIKey UODZHRGDSPLRMD-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD-18210 SMILE Cc1cc([O-])cc2Oc3cc4c(O)c(O)cc(O)c4c([O-])c3C(=O)c12 C18H10O7 -2 Marvin 26.1 7 2026-09-22 +CPD-18210 InChI InChI=1S/C18H12O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19-22,24H,1H3/p-2 C18H10O7 -2 Marvin 26.1 7 2026-09-22 +CPD-18210 InChIKey MCCXJTKYHJTAKG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18211 SMILE Cc1cc([O-])cc2Oc3c(O)c4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O8 -2 Marvin 26.1 7 2026-09-22 +CPD-18211 InChI InChI=1S/C18H10O8/c1-5-2-6(19)3-9-10(5)15(23)13-16(24)11-7(20)4-8(21)14(22)12(11)17(25)18(13)26-9/h2-4,19,21,24-25H,1H3/p-2 C18H8O8 -2 Marvin 26.1 7 2026-09-22 +CPD-18211 InChIKey IOUBXOBOOBQUHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18212 SMILE COc1cc(C)c2C(=O)c3c(O)c4C(=O)C=C([O-])C(=O)c4c(O)c3Oc2c1 C19H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18212 InChI InChI=1S/C19H12O8/c1-6-3-7(26-2)4-10-11(6)16(23)14-17(24)12-8(20)5-9(21)15(22)13(12)18(25)19(14)27-10/h3-5,21,24-25H,1-2H3/p-1 C19H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18212 InChIKey WHMNETKWDHZROP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18213 SMILE Cc1cc([O-])cc2Oc3cc4C(=O)C([O-])=CC(=O)c4c(O)c3C(=O)c12 C18H8O7 -2 Marvin 26.1 7 2026-09-22 +CPD-18213 InChI InChI=1S/C18H10O7/c1-6-2-7(19)3-11-13(6)17(23)15-12(25-11)4-8-14(18(15)24)9(20)5-10(21)16(8)22/h2-5,19,21,24H,1H3/p-2 C18H8O7 -2 Marvin 26.1 7 2026-09-22 +CPD-18213 InChIKey PJMLGLUIIZSFMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18214 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21C C22H26NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18214 InChI InChI=1S/C22H27NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,17-19,24H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,17-,18?,19?,21+,22?/m1/s1 C22H26NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18214 InChIKey URGUBECARCAPRI-MATNAQEJSA-M Marvin 26.1 7 2026-09-22 +CPD-18215 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)[C@@H](O)C1O[C@]21C C22H28NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18215 InChI InChI=1S/C22H29NO7/c1-10(6-7-13(24)15-14(25)9-23-20(15)27)8-11(2)17-12(3)18-16(26)19-21(4,30-19)22(5,28-17)29-18/h6-8,11-12,16-19,24,26H,9H2,1-5H3,(H,23,27)/p-1/b7-6+,10-8+,15-13-/t11-,12-,16-,17-,18?,19?,21+,22?/m1/s1 C22H28NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18215 InChIKey PPAGWZPNZAEPAJ-HUKGLPIOSA-M Marvin 26.1 7 2026-09-22 +CPD-18216 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C1O[C@]21CO C22H26NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-18216 InChI InChI=1S/C22H27NO8/c1-10(5-6-13(25)15-14(26)8-23-20(15)28)7-11(2)17-12(3)18-16(27)19-22(9-24,31-19)21(4,29-17)30-18/h5-7,11-12,17-19,24-25H,8-9H2,1-4H3,(H,23,28)/p-1/b6-5+,10-7+,15-13-/t11-,12-,17-,18?,19?,21?,22+/m1/s1 C22H26NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-18216 InChIKey LYJKREGDQDJIDC-OLLBESOUSA-M Marvin 26.1 7 2026-09-22 +CPD-18217 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(CC=C2C)[C@@H]1C C22H28NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18217 InChI InChI=1S/C22H29NO5/c1-12(6-8-16(24)19-17(25)11-23-21(19)26)10-13(2)20-15(4)18-9-7-14(3)22(5,27-18)28-20/h6-8,10,13,15,18,20,24H,9,11H2,1-5H3,(H,23,26)/p-1/b8-6+,12-10+,19-16-/t13-,15+,18?,20-,22?/m1/s1 C22H28NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18217 InChIKey WWRZQUIPJGHZFD-YYYSPZRHSA-M Marvin 26.1 7 2026-09-22 +CPD-18218 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H]1C)C(=O)C=C2C C22H26NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18218 InChI InChI=1S/C22H27NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,19-,20?,22?/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18218 InChIKey WORJTWSOUPGODS-JFKYFUHISA-M Marvin 26.1 7 2026-09-22 +CPD-18219 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18219 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18219 InChIKey ADEAEUKXVJOXIM-FFIMWSCDSA-M Marvin 26.1 7 2026-09-22 +CPD-1822 SMILE Oc1ccc(cc1O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H8O10S -2 Marvin 26.1 7 2026-09-22 +CPD-1822 InChI InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)/p-2 C15H8O10S -2 Marvin 26.1 7 2026-09-22 +CPD-1822 InChIKey DNAYVNOVGHZZLH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18220 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC([C@H](O)C=C2C)[C@@H]1C C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18220 InChI InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/p-1/b7-6+,11-8+,18-15-/t12-,14-,16-,19-,20?,22?/m1/s1 C22H28NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18220 InChIKey ADEAEUKXVJOXIM-AOYOPVBSSA-M Marvin 26.1 7 2026-09-22 +CPD-18221 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC2(C)OC(C=C[C@@]22CO2)[C@@H]1C C22H26NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18221 InChI InChI=1S/C22H27NO6/c1-12(5-6-15(24)18-16(25)10-23-20(18)26)9-13(2)19-14(3)17-7-8-22(11-27-22)21(4,28-17)29-19/h5-9,13-14,17,19,24H,10-11H2,1-4H3,(H,23,26)/p-1/b6-5+,12-9+,18-15-/t13-,14+,17?,19-,21?,22-/m1/s1 C22H26NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18221 InChIKey LTYHWFXVSQHTQH-KEDPETNPSA-M Marvin 26.1 7 2026-09-22 +CPD-18222 SMILE CN=C([O-])[C@@H](C)C1N(C2CC[C@H](O)[C@H](C)O2)C(=O)\C(=C(\[O-])/C=C/C(/C)=C/[C@@H](C)[C@H]2OC3(C)OC(C=C[C@@]33CO3)[C@@H]2C)C1=O C32H42N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-18222 InChI InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/p-2/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23?,24?,26?,28-,31?,32-/m1/s1 C32H42N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-18222 InChIKey KVTPRMVXYZKLIG-JRVYQZSFSA-L Marvin 26.1 7 2026-09-22 +CPD-18223 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)C[C@@H](O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H34NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-18223 InChI InChI=1S/C26H35NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,17,20-22,28-29H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,17-,20?,21-,22?,25+,26?/m1/s1 C26H34NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-18223 InChIKey XTFVSJHOEQKCEP-SEBXKRPUSA-M Marvin 26.1 7 2026-09-22 +CPD-18224 SMILE COC(=O)C1[C@@H](C)O[C@@]2(C)CC(=O)C3OC12O[C@H]([C@H](C)\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]3C C26H32NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-18224 InChI InChI=1S/C26H33NO9/c1-12(7-8-16(28)19-18(30)11-27-23(19)31)9-13(2)21-14(3)22-17(29)10-25(5)26(35-21,36-22)20(15(4)34-25)24(32)33-6/h7-9,13-15,20-22,28H,10-11H2,1-6H3,(H,27,31)/p-1/b8-7+,12-9+,19-16-/t13-,14-,15-,20?,21-,22?,25+,26?/m1/s1 C26H32NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-18224 InChIKey DTURANKMSHIDDI-XPBFBSQVSA-M Marvin 26.1 7 2026-09-22 +CPD-18225 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)C(O)C1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18225 InChI InChI=1S/C20H38N8O8/c1-7(2)13(18(34)35)27-16(32)8(3)25-17(33)12(22)9(21)4-5-11(29)15(31)14(30)10-6-28(20(24)36)19(23)26-10/h7-15,29-31H,4-6,21-22H2,1-3H3,(H2,23,26)(H2,24,36)(H,25,33)(H,27,32)(H,34,35)/p-1/t8-,9-,10?,11+,12-,13-,14?,15+/m0/s1 C20H37N8O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18225 InChIKey KTOQSCPKEQMTEY-KLGCCFLXSA-M Marvin 26.1 7 2026-09-22 +CPD-18226 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CC[C@@H](O)[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O7 -1 Marvin 26.1 7 2026-09-22 +CPD-18226 InChI InChI=1S/C20H38N8O7/c1-8(2)15(18(33)34)27-16(31)9(3)25-17(32)14(22)11(21)4-5-12(29)13(30)6-10-7-28(20(24)35)19(23)26-10/h8-15,29-30H,4-7,21-22H2,1-3H3,(H2,23,26)(H2,24,35)(H,25,32)(H,27,31)(H,33,34)/p-1/t9-,10?,11-,12+,13-,14-,15-/m0/s1 C20H37N8O7 -1 Marvin 26.1 7 2026-09-22 +CPD-18226 InChIKey YLQGBTCZCVMFGN-DUHXVTABSA-M Marvin 26.1 7 2026-09-22 +CPD-18227 SMILE O[C@H](CCCC([O-])=O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1 C10H18N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18227 InChI InChI=1S/C10H18N4O4/c11-9-13-6(5-14(9)10(12)18)4-7(15)2-1-3-8(16)17/h6-7,15H,1-5H2,(H2,11,13)(H2,12,18)(H,16,17)/t6?,7-/m1/s1 C10H18N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18227 InChIKey CXRAZENRYGPIMC-COBSHVIPSA-N Marvin 26.1 7 2026-09-22 +CPD-18228 SMILE CC(C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18228 InChI InChI=1S/C8H16N2O3/c1-4(2)6(8(12)13)10-7(11)5(3)9/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18228 InChIKey LIWMQSWFLXEGMA-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +CPD-18229 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C12H25N6O4 1 Marvin 26.1 7 2026-09-22 +CPD-18229 InChI InChI=1S/C12H24N6O4/c13-8(9(14)10(20)21)3-1-2-7(19)4-6-5-18(12(16)22)11(15)17-6/h6-9,19H,1-5,13-14H2,(H2,15,17)(H2,16,22)(H,20,21)/p+1/t6?,7-,8+,9+/m1/s1 C12H25N6O4 1 Marvin 26.1 7 2026-09-22 +CPD-18229 InChIKey PDYAFMBYZDKRQQ-UXGQUHLOSA-O Marvin 26.1 7 2026-09-22 +CPD-1823 SMILE Cn1cncc1C[C@H]([NH3+])C([O-])=O C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-1823 InChI InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 C7H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-1823 InChIKey JDHILDINMRGULE-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD-18230 SMILE CC(C)[C@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CN(C([O-])=[NH2+])C(=[NH2+])N1)C([O-])=O C20H37N8O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18230 InChI InChI=1S/C20H38N8O6/c1-9(2)15(18(32)33)27-16(30)10(3)25-17(31)14(22)13(21)6-4-5-12(29)7-11-8-28(20(24)34)19(23)26-11/h9-15,29H,4-8,21-22H2,1-3H3,(H2,23,26)(H2,24,34)(H,25,31)(H,27,30)(H,32,33)/p-1/t10-,11?,12+,13-,14-,15-/m0/s1 C20H37N8O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18230 InChIKey ILDADGPBBGQETJ-OWCYQLMHSA-M Marvin 26.1 7 2026-09-22 +CPD-18231 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-18231 InChI InChI=1S/C63H108NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h26,28,30,32,34,36,38,40,42,47,57,59-63,65,67-68H,14-25,27,29,31,33,35,37,39,41,43-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-/t57?,59-,60-,61-,62-,63-/m1/s1 C63H106NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-18231 InChIKey RZQSDUWHLKNYCN-IALUWDDISA-L Marvin 26.1 7 2026-09-22 +CPD-18232 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C73H117N3O15P -5 Marvin 26.1 7 2026-09-22 +CPD-18232 InChI InChI=1S/C73H122N3O15P/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-87-92(85,86)91-73-66(76-62(15)80)69(67(81)63(48-77)88-73)89-72-65(75-61(14)79)64(74-60(13)78)68(82)70(90-72)71(83)84/h28,30,32,34,36,38,40,42,44,49,59,63-70,72-73,77,81-82H,16-27,29,31,33,35,37,39,41,43,45-48H2,1-15H3,(H,74,78)(H,75,79)(H,76,80)(H,83,84)(H,85,86)/p-5/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59?,63-,64-,65-,66-,67-,68+,69-,70+,72-,73-/m1/s1 C73H117N3O15P -5 Marvin 26.1 7 2026-09-22 +CPD-18232 InChIKey KJSBFOQQOUNHAJ-QIHRWRMLSA-I Marvin 26.1 7 2026-09-22 +CPD-18234 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])([O-])=O C55H93O4P -2 Marvin 26.1 7 2026-09-22 +CPD-18234 InChI InChI=1S/C55H95O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h25,27,29,31,33,35,37,39,41,45,55H,13-24,26,28,30,32,34,36,38,40,42-44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41- C55H93O4P -2 Marvin 26.1 7 2026-09-22 +CPD-18234 InChIKey KTGSDHZXAKCYHM-LSTWDCEHSA-L Marvin 26.1 7 2026-09-22 +CPD-18236 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4PR -1 Marvin 26.1 7 2026-09-22 +CPD-18237 SMILE [NH3+][C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C([O-])=N[C@@H](CNC([O-])=[NH2+])C([O-])=N C13H28N6O8 0 Marvin 26.1 7 2026-09-22 +CPD-18237 InChI InChI=1S/C13H28N6O8/c14-4(3-20)6(21)1-7(22)8(15)9(23)10(24)12(26)19-5(11(16)25)2-18-13(17)27/h4-10,20-24H,1-3,14-15H2,(H2,16,25)(H,19,26)(H3,17,18,27)/t4-,5+,6+,7+,8+,9+,10-/m1/s1 C13H28N6O8 0 Marvin 26.1 7 2026-09-22 +CPD-18237 InChIKey FYIPKJHNWFVEIR-FXQWNPMTSA-N Marvin 26.1 7 2026-09-22 +CPD-18238 SMILE [O-]C(=O)OP([O-])([O-])=O CO6P -3 Marvin 26.1 7 2026-09-22 +CPD-18238 InChI InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)/p-3 CO6P -3 Marvin 26.1 7 2026-09-22 +CPD-18238 InChIKey LQQCGEGRINLHDP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-18239 SMILE N[C@@H]([C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1)C([O-])=O C11H24N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-18239 InChI InChI=1S/C11H23N5O3/c12-8(9(13)10(18)19)3-1-2-7(17)4-6-5-15-11(14)16-6/h6-9,17H,1-5,12-13H2,(H,18,19)(H3,14,15,16)/p+1/t6?,7-,8+,9+/m1/s1 C11H24N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-18239 InChIKey QMYGCLOHBZECLT-UXGQUHLOSA-O Marvin 26.1 7 2026-09-22 +CPD-18240 SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N3O15PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18241 SMILE CC1=CC(=O)c2c([O-])c3c(O)cc(O)cc3cc2O1 C14H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18241 InChI InChI=1S/C14H10O5/c1-6-2-9(16)13-11(19-6)4-7-3-8(15)5-10(17)12(7)14(13)18/h2-5,15,17-18H,1H3/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18241 InChIKey RVRLLYKHCMHGKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18242 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18242 InChI InChI=1S/C15H12O5/c1-7-3-10(16)14-12(20-7)5-8-4-9(19-2)6-11(17)13(8)15(14)18/h3-6,17-18H,1-2H3/p-1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18242 InChIKey FPNKCZKRICBAKG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18243 SMILE COc1cc(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c1O C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18243 InChI InChI=1S/C15H12O6/c1-6-3-8(16)13-10(21-6)4-7-12(15(13)19)9(17)5-11(20-2)14(7)18/h3-5,17-19H,1-2H3/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18243 InChIKey YTTVXGLMQROXMJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18244 SMILE COc1c(O)c2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H20O12 -2 Marvin 26.1 7 2026-09-22 +CPD-18244 InChI InChI=1S/C30H22O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33-38H,1-4H3/p-2 C30H20O12 -2 Marvin 26.1 7 2026-09-22 +CPD-18244 InChIKey LCBFEFFRVRCIQU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18245 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)C1=C(OC)C(=O)c2cc3OC(C)=CC(=O)c3c([O-])c2C1=O C30H16O12 -2 Marvin 26.1 7 2026-09-22 +CPD-18245 InChI InChI=1S/C30H18O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,35-36H,1-4H3/p-2 C30H16O12 -2 Marvin 26.1 7 2026-09-22 +CPD-18245 InChIKey VSWWTKVILIZDGX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18246 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c(O)c1-c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2cc1OC C30H19O10 -3 Marvin 26.1 7 2026-09-22 +CPD-18246 InChI InChI=1S/C30H22O10/c1-11-5-15(31)23-19(39-11)9-13-7-17(37-3)25(29(35)21(13)27(23)33)26-18(38-4)8-14-10-20-24(16(32)6-12(2)40-20)28(34)22(14)30(26)36/h5-10,33-36H,1-4H3/p-3 C30H19O10 -3 Marvin 26.1 7 2026-09-22 +CPD-18246 InChIKey COGSZHAZKOLWNL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-18247 SMILE COc1cc2cc3OC(C)=CC(=O)c3c([O-])c2c([O-])c1-c1c(O)c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H19O11 -3 Marvin 26.1 7 2026-09-22 +CPD-18247 InChI InChI=1S/C30H22O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,33-37H,1-4H3/p-3 C30H19O11 -3 Marvin 26.1 7 2026-09-22 +CPD-18247 InChIKey NLGXJQVKDXFHON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-18248 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c(OC)cc2cc3OC(C)=CC(=O)c3c([O-])c2c1[O-] C30H17O11 -3 Marvin 26.1 7 2026-09-22 +CPD-18248 InChI InChI=1S/C30H20O11/c1-10-5-14(31)21-17(40-10)8-12-7-16(38-3)23(27(35)19(12)26(21)34)24-29(37)20-13(25(33)30(24)39-4)9-18-22(28(20)36)15(32)6-11(2)41-18/h5-9,34-36H,1-4H3/p-3 C30H17O11 -3 Marvin 26.1 7 2026-09-22 +CPD-18248 InChIKey IYXVLWPSMYUNNQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-18249 SMILE COC1=C(C(=O)c2c([O-])c3C(=O)C=C(C)Oc3cc2C1=O)c1c([O-])c2c([O-])c3C(=O)C=C(C)Oc3cc2c(O)c1OC C30H17O12 -3 Marvin 26.1 7 2026-09-22 +CPD-18249 InChI InChI=1S/C30H20O12/c1-9-5-13(31)19-15(41-9)7-11-17(25(19)35)27(37)21(29(39-3)23(11)33)22-28(38)18-12(24(34)30(22)40-4)8-16-20(26(18)36)14(32)6-10(2)42-16/h5-8,33,35-37H,1-4H3/p-3 C30H17O12 -3 Marvin 26.1 7 2026-09-22 +CPD-18249 InChIKey JSHGOHVZGKZMLM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-1825 SMILE O[C@H]1CO[C@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-1825 InChI InChI=1S/C5H11O8P/c6-2-1-12-5(4(8)3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-1825 InChIKey ILXHFXFPPZGENN-QMKXCQHVSA-L Marvin 26.1 7 2026-09-22 +CPD-18251 SMILE [NH3+][C@@H](CNC([O-])=[NH2+])C([O-])=O C4H9N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18251 InChI InChI=1S/C4H9N3O3/c5-2(3(8)9)1-7-4(6)10/h2H,1,5H2,(H,8,9)(H3,6,7,10)/t2-/m0/s1 C4H9N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18251 InChIKey GZYFIMLSHBLMKF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD-18252 SMILE NC(=O)C[C@H](NC(=O)C[*])C([O-])=O C6H8N2O4R -1 Marvin 26.1 7 2026-09-22 +CPD-18253 SMILE CSCC[C@H](N=C([O-])[C@H](CC(C)C)NC(=O)C(C)=O)C([O-])=O C14H22N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-18253 InChI InChI=1S/C14H24N2O5S/c1-8(2)7-11(16-12(18)9(3)17)13(19)15-10(14(20)21)5-6-22-4/h8,10-11H,5-7H2,1-4H3,(H,15,19)(H,16,18)(H,20,21)/p-2/t10-,11-/m0/s1 C14H22N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-18253 InChIKey IBCOWJQKPHCZEK-QWRGUYRKSA-L Marvin 26.1 7 2026-09-22 +CPD-18255 SMILE CC1(O)CC(=O)c2c(O)c3c(O)cc(O)cc3cc2O1 C14H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-18255 InChI InChI=1S/C14H12O6/c1-14(19)5-9(17)12-10(20-14)3-6-2-7(15)4-8(16)11(6)13(12)18/h2-4,15-16,18-19H,5H2,1H3 C14H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-18255 InChIKey RTYDQIKVNMHQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18256 SMILE CC(=O)C[C@@H](O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C14H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-18256 InChI InChI=1S/C14H14O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,9,16-18H,2,5H2,1H3/t9-/m1/s1 C14H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-18256 InChIKey OSPHTXUUCFLMQA-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD-18257 SMILE Cc1cc(O)cc(O)c1C(=O)CC1=Cc2cc(O)cc(O)c2C(=O)O1 C18H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-18257 InChI InChI=1S/C18H14O7/c1-8-2-10(19)5-13(21)16(8)15(23)7-12-4-9-3-11(20)6-14(22)17(9)18(24)25-12/h2-6,19-22H,7H2,1H3 C18H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-18257 InChIKey DKXXSCXXPYENDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18258 SMILE NC(=O)C[C@H](NC(=O)C[*])C(=O)N[C@H](CO)[C@@H](O)C[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O)C(=O)N[C@@H](CNC(N)=O)C(N)=O C19H36N8O11R 1 Marvin 26.1 7 2026-09-22 +CPD-18259 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](N=C(C)[O-])[C@H]3O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H](N=C(C)[O-])[C@H]2O)[C@@H]1N=C(C)[O-])C([O-])=O C59H85N10O34 -11 Marvin 26.1 7 2026-09-22 +CPD-18259 InChI InChI=1S/C59H96N10O34/c1-19(48(82)63-21(3)52(86)87)62-51(85)29(12-10-11-28(60)54(90)91)68-35(78)14-13-30(55(92)93)69-49(83)20(2)61-50(84)22(4)95-46-38(66-26(8)76)56(94)97-33(17-72)44(46)102-58-37(65-25(7)75)42(81)43(32(16-71)99-58)101-59-39(67-27(9)77)47(96-23(5)53(88)89)45(34(18-73)100-59)103-57-36(64-24(6)74)41(80)40(79)31(15-70)98-57/h19-23,28-34,36-47,56-59,70-73,79-81,94H,10-18,60H2,1-9H3,(H,61,84)(H,62,85)(H,63,82)(H,64,74)(H,65,75)(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,86,87)(H,88,89)(H,90,91)(H,92,93)/p-11/t19-,20+,21-,22-,23-,28-,29+,30-,31-,32-,33-,34-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56?,57+,58+,59+/m1/s1 C59H85N10O34 -11 Marvin 26.1 7 2026-09-22 +CPD-18259 InChIKey OKSGPJHBUGAVNS-SSDDGOQESA-C Marvin 26.1 7 2026-09-22 +CPD-1826 SMILE CC1=NC=C(C[n+]2ccccc2)C(=[NH2+])N1 C11H14N4 2 Marvin 26.1 7 2026-09-22 +CPD-1826 InChI InChI=1S/C11H13N4/c1-9-13-7-10(11(12)14-9)8-15-5-3-2-4-6-15/h2-7H,8H2,1H3,(H2,12,13,14)/q+1/p+1 C11H14N4 2 Marvin 26.1 7 2026-09-22 +CPD-1826 InChIKey SPQICHFDXHERAC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-18260 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3nc(O)nc(O)c3N3CCC(C)(C)c(c1C)c23 C22H29N4O9P -2 Marvin 26.1 7 2026-09-22 +CPD-18260 InChI InChI=1S/C22H31N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h7,13-14,18,27-29H,5-6,8-9H2,1-4H3,(H2,32,33,34)(H2,23,24,30,31)/p-2/t13-,14+,18-/m0/s1 C22H29N4O9P -2 Marvin 26.1 7 2026-09-22 +CPD-18260 InChIKey GLNFBGKHGHVPRL-IYOUNJFTSA-L Marvin 26.1 7 2026-09-22 +CPD-18261 SMILE CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC C43H69NO12 0 Marvin 26.1 7 2026-09-22 +CPD-18261 InChI InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1 C43H69NO12 0 Marvin 26.1 7 2026-09-22 +CPD-18261 InChIKey ZDQSOHOQTUFQEM-NURRSENYSA-N Marvin 26.1 7 2026-09-22 +CPD-18262 SMILE CC(C)=CCC\C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-18262 InChI InChI=1S/C16H28O6/c1-10(2)5-4-6-11(3)7-8-21-16-15(20)14(19)13(18)12(9-17)22-16/h5,7,12-20H,4,6,8-9H2,1-3H3/b11-7+/t12-,13-,14+,15-,16-/m1/s1 C16H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-18262 InChIKey RMMXLHZEVYNSJO-QYSJADTOSA-N Marvin 26.1 7 2026-09-22 +CPD-18264 SMILE C[C@H](NC(=O)[C@H](CNC(N)=O)NC(=O)[C@H](O)[C@@H](O)[C@@H]([NH3+])[C@@H](O)C[C@H](O)[C@@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H64N11O20PR3S 1 Marvin 26.1 7 2026-09-22 +CPD-18265 SMILE CC(=O)CC(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H38N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18266 SMILE Cc1cc(O)cc(O)c1C(=O)CC(=O)Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H40N3O15PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18267 SMILE NC(=[NH2+])NCCCCN=C1NC(=[NH2+])C=CN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C14H27N7O4 2 Marvin 26.1 7 2026-09-22 +CPD-18267 InChI InChI=1S/C14H25N7O4/c15-9-3-6-21(12-11(24)10(23)8(7-22)25-12)14(20-9)19-5-2-1-4-18-13(16)17/h3,6,8,10-12,22-24H,1-2,4-5,7H2,(H2,15,19,20)(H4,16,17,18)/p+2/t8-,10-,11-,12-/m1/s1 C14H27N7O4 2 Marvin 26.1 7 2026-09-22 +CPD-18267 InChIKey NHQSDCRALZPVAJ-HJQYOEGKSA-P Marvin 26.1 7 2026-09-22 +CPD-18268 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)OC(=O)CC(C)OC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18268 InChI InChI=1S/C109H208N2O27P2/c1-8-12-16-20-24-28-30-43-48-54-60-64-70-76-90(113)82-96(116)110-102-106(135-100(120)83-91(114)77-71-65-58-51-26-22-18-14-10-3)104(122)95(134-109(102)138-140(126,127)128)87-130-108-103(107(105(94(86-112)133-108)137-139(123,124)125)136-101(121)84-92(115)78-72-66-59-52-27-23-19-15-11-4)111-97(117)85-93(79-73-67-61-55-49-44-31-29-25-21-17-13-9-2)132-98(118)80-74-68-62-56-50-46-42-40-38-36-34-32-33-35-37-39-41-45-47-53-57-63-69-75-88(5)131-99(119)81-89(6)129-7/h88-95,102-109,112-115,122H,8-87H2,1-7H3,(H,110,116)(H,111,117)(H2,123,124,125)(H2,126,127,128)/p-6/t88-,89?,90-,91-,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-,108-,109-/m1/s1 C109H202N2O27P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18268 InChIKey PHNQHAKWYJRKRQ-YHBPJICNSA-H Marvin 26.1 7 2026-09-22 +CPD-18269 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18269 InChI InChI=1S/C104H200N2O25P2/c1-6-10-14-18-22-26-28-41-46-52-58-62-68-74-86(109)79-92(112)105-97-101(128-95(115)80-87(110)75-69-63-56-49-24-20-16-12-8-3)99(117)91(127-104(97)131-133(121,122)123)84-124-103-98(102(100(90(83-107)126-103)130-132(118,119)120)129-96(116)81-88(111)76-70-64-57-50-25-21-17-13-9-4)106-93(113)82-89(77-71-65-59-53-47-42-29-27-23-19-15-11-7-2)125-94(114)78-72-66-60-54-48-44-40-38-36-34-32-30-31-33-35-37-39-43-45-51-55-61-67-73-85(5)108/h85-91,97-104,107-111,117H,6-84H2,1-5H3,(H,105,112)(H,106,113)(H2,118,119,120)(H2,121,122,123)/p-6/t85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-/m1/s1 C104H194N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18269 InChIKey IYNUSFVQLGEVPB-BIGBGHEOSA-H Marvin 26.1 7 2026-09-22 +CPD-1827 SMILE CC(C)=CCC\C(C)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-1827 InChI InChI=1S/C31H50N7O17P3S/c1-18(2)7-6-8-19(3)13-22(40)59-12-11-33-21(39)9-10-34-29(43)26(42)31(4,5)15-52-58(49,50)55-57(47,48)51-14-20-25(54-56(44,45)46)24(41)30(53-20)38-17-37-23-27(32)35-16-36-28(23)38/h7,13,16-17,20,24-26,30,41-42H,6,8-12,14-15H2,1-5H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b19-13+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-1827 InChIKey FWLPCGPDGSQPGT-WJGFBNMQSA-I Marvin 26.1 7 2026-09-22 +CPD-18270 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18270 InChI InChI=1S/C106H204N2O25P2/c1-6-10-14-18-22-26-28-43-48-54-60-64-70-76-88(111)81-94(114)107-99-103(130-97(117)82-89(112)77-71-65-58-51-24-20-16-12-8-3)101(119)93(129-106(99)133-135(123,124)125)86-126-105-100(104(102(92(85-109)128-105)132-134(120,121)122)131-98(118)83-90(113)78-72-66-59-52-25-21-17-13-9-4)108-95(115)84-91(79-73-67-61-55-49-44-29-27-23-19-15-11-7-2)127-96(116)80-74-68-62-56-50-46-42-40-38-36-34-32-30-31-33-35-37-39-41-45-47-53-57-63-69-75-87(5)110/h87-93,99-106,109-113,119H,6-86H2,1-5H3,(H,107,114)(H,108,115)(H2,120,121,122)(H2,123,124,125)/p-6/t87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-/m1/s1 C106H198N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-18270 InChIKey RTKYFJGQTJHRKQ-FFVKDVAKSA-H Marvin 26.1 7 2026-09-22 +CPD-18271 SMILE C\C(=C/C(=O)CC(=O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18271 InChI InChI=1S/C8H8O6/c1-4(7(11)12)2-5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18271 InChIKey FLEYITPUELIUDL-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +CPD-18272 SMILE Cc1cc(O)c(cc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18272 InChI InChI=1S/C8H8O4/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3,9-10H,1H3,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18272 InChIKey FZLOTQMQISYYEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18273 SMILE C\C(=C/C([O-])=O)C(=O)CC(=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18273 InChI InChI=1S/C8H8O6/c1-4(2-7(11)12)5(9)3-6(10)8(13)14/h2H,3H2,1H3,(H,11,12)(H,13,14)/p-2/b4-2+ C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18273 InChIKey JOAPNSZVZABVIR-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +CPD-18274 SMILE Cc1ccc(cc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18274 InChI InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18274 InChIKey ZQLCWPXBHUALQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18275 SMILE Cc1cc(O)cc(c1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18275 InChI InChI=1S/C8H8O3/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18275 InChIKey CFXOUQXGRQXUSE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18276 SMILE Cc1ccc(CO)cc1O C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18276 InChI InChI=1S/C8H10O2/c1-6-2-3-7(5-9)4-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18276 InChIKey XGYCFBRLHVWRLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18277 SMILE Cc1cc(O)cc(CO)c1 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18277 InChI InChI=1S/C8H10O2/c1-6-2-7(5-9)4-8(10)3-6/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18277 InChIKey SDJQWNMVKBEBSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18278 SMILE Cc1ccc(C=O)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18278 InChI InChI=1S/C8H8O2/c1-6-2-3-7(5-9)4-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18278 InChIKey DHVJHJQBQKKPNB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18279 SMILE Cc1cc(O)cc(C=O)c1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18279 InChI InChI=1S/C8H8O2/c1-6-2-7(5-9)4-8(10)3-6/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18279 InChIKey BTLHCFVCIGAAPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1828 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C16H19N5O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-1828 InChI InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H6,17,19,20,27,28,29,30,31,32,33)/p-4/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1 C16H20N5O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-1828 InChIKey BMAARLRYEDWSLN-ZXTXFPBHSA-J Marvin 26.1 7 2026-09-22 +CPD-18280 SMILE Cc1ccc(O)c(C)c1 C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-18280 InChI InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3 C8H10O 0 Marvin 26.1 7 2026-09-22 +CPD-18280 InChIKey KUFFULVDNCHOFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18282 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C33H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-18283 SMILE C\C=C(/C)\C=C\C=C\C[C@H](C)C[C@H](C)\C=C\C(=O)[C-]1C(O)=[NH+][C@H](CC(C)(O)C([O-])=O)C1=O C25H34NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18283 InChI InChI=1S/C25H34NO6/c1-6-16(2)10-8-7-9-11-17(3)14-18(4)12-13-20(27)21-22(28)19(26-23(21)29)15-25(5,32)24(30)31/h6-10,12-13,17-19,32H,11,14-15H2,1-5H3,(H,26,29)(H,30,31)/q-1/b9-7+,10-8+,13-12+,16-6+/t17-,18+,19+,25?/m0/s1 C25H34NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-18283 InChIKey XWIZBMORQRLANJ-AJCFODDPSA-N Marvin 26.1 7 2026-09-22 +CPD-18284 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-18284 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25+/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-18284 InChIKey AVZATKWNGXCSDN-JNFXHYFKSA-L Marvin 26.1 7 2026-09-22 +CPD-18285 SMILE C\C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1\C(O)=C1\C([O-])=N[C@H](CC(C)(O)C([O-])=O)C1=O C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-18285 InChI InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/p-2/b13-6-,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m1/s1 C25H33NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-18285 InChIKey AVZATKWNGXCSDN-ACGPJVOLSA-L Marvin 26.1 7 2026-09-22 +CPD-18286 SMILE OC[C@@H](O)C(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O9 0 Marvin 26.1 7 2026-09-22 +CPD-18286 InChI InChI=1S/C11H18O9/c1-4(5(13)2-12)10(17)19-3-6-7(14)8(15)9(16)11(18)20-6/h5-9,11-16,18H,1-3H2/t5-,6-,7-,8+,9-,11?/m1/s1 C11H18O9 0 Marvin 26.1 7 2026-09-22 +CPD-18286 InChIKey FMHJNIRDGYFPEC-CHICSPHLSA-N Marvin 26.1 7 2026-09-22 +CPD-18287 SMILE O[C@@H]1COC(=O)C1=C C5H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-18287 InChI InChI=1S/C5H6O3/c1-3-4(6)2-8-5(3)7/h4,6H,1-2H2/t4-/m1/s1 C5H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-18287 InChIKey BFLSLERVRLOFCX-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-18289 SMILE Cc1cc(CO)ccc1O C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18289 InChI InChI=1S/C8H10O2/c1-6-4-7(5-9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18289 InChIKey HSKGHUJMBLYPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1829 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-1829 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-1829 InChIKey ASARMUCNOOHMLO-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 +CPD-18290 SMILE Cc1cc(C=O)ccc1O C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18290 InChI InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18290 InChIKey BAKYASSDAXQKKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18291 SMILE Cc1cc(ccc1O)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18291 InChI InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18291 InChIKey LTFHNKUKQYVHDX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18292 SMILE Oc1ccc(cc1C=O)C([O-])=O C8H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18292 InChI InChI=1S/C8H6O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-4,10H,(H,11,12)/p-1 C8H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18292 InChIKey NXZBZWZORYEIJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18293 SMILE OCc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18293 InChI InChI=1S/C8H8O4/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18293 InChIKey QZCIFUSRAPIQJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18294 SMILE Oc1ccc(cc1C([O-])=O)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18294 InChI InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18294 InChIKey BCEQKAQCUWUNML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18295 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])\C1=C\c1ccccc1 C17H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-18295 InChI InChI=1S/C17H14N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-11H,1H3,(H,18,20)/b15-11- C17H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-18295 InChIKey FYVKHLSOIIPVEH-PTNGSMBKSA-N Marvin 26.1 7 2026-09-22 +CPD-18296 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])[C@]11O[C@@H]1c1ccccc1 C17H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18296 InChI InChI=1S/C17H14N2O3/c1-19-15(20)12-9-5-6-10-13(12)18-16(21)17(19)14(22-17)11-7-3-2-4-8-11/h2-10,14H,1H3,(H,18,21)/t14-,17+/m1/s1 C17H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18296 InChIKey APLKWZASYUZSBL-PBHICJAKSA-N Marvin 26.1 7 2026-09-22 +CPD-18297 SMILE Oc1nc2ccccc2c(-c2ccccc2)c1O C15H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-18297 InChI InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18) C15H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-18297 InChIKey QSRVMXWVVMILDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18298 SMILE COc1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-18298 InChI InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 C10H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-18298 InChIKey GEYBMYRBIABFTA-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-18299 SMILE COc1ccc(C[C@@H]2N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H18N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18299 InChI InChI=1S/C18H18N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-10,16H,11H2,1-2H3,(H,19,21)/t16-/m0/s1 C18H18N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18299 InChIKey UOYDZPKQPOLDIR-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +CPD-183 SMILE Oc1cc(cc(O)c1O)C([O-])=O C7H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-183 InChI InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)/p-1 C7H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-183 InChIKey LNTHITQWFMADLM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18300 SMILE COc1ccc(\C=C2/N(C)C(=O)c3ccccc3[NH+]=C2[O-])cc1 C18H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18300 InChI InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11- C18H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18300 InChIKey MWFWGXGLRBDFOQ-WJDWOHSUSA-N Marvin 26.1 7 2026-09-22 +CPD-18301 SMILE COc1ccc(cc1)[C@H]1O[C@@]11N(C)C(=O)c2ccccc2[NH+]=C1[O-] C18H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18301 InChI InChI=1S/C18H16N2O4/c1-20-16(21)13-5-3-4-6-14(13)19-17(22)18(20)15(24-18)11-7-9-12(23-2)10-8-11/h3-10,15H,1-2H3,(H,19,22)/t15-,18+/m1/s1 C18H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18301 InChIKey SWIRFBNCYVYLDV-QAPCUYQASA-N Marvin 26.1 7 2026-09-22 +CPD-18302 SMILE COc1ccc(cc1)C1=C([O-])C(=O)Nc2ccccc12 C16H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18302 InChI InChI=1S/C16H13NO3/c1-20-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)17-16(19)15(14)18/h2-9,18H,1H3,(H,17,19)/p-1 C16H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18302 InChIKey MRADUAZPSIKGLX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18303 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@@H]4C[C@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-18303 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23+,26-,27-/m1/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-18303 InChIKey AISVMTZASACEBH-RSVMIURYSA-N Marvin 26.1 7 2026-09-22 +CPD-18304 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)OC(C)(C)[C@H]4C[C@@H]34)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-18304 InChI InChI=1S/C27H31NO6/c1-25(2)18-14-19(18)26(3,34-25)13-12-15-6-11-20-21(22(15)29)27(31,23(33-5)24(30)28-20)16-7-9-17(32-4)10-8-16/h6-13,18-19,23,29,31H,14H2,1-5H3,(H,28,30)/b13-12+/t18-,19+,23-,26+,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-18304 InChIKey AISVMTZASACEBH-YCFXYUOFSA-N Marvin 26.1 7 2026-09-22 +CPD-18305 SMILE CN=C=O C2H3NO 0 Marvin 26.1 7 2026-09-22 +CPD-18305 InChI InChI=1S/C2H3NO/c1-3-2-4/h1H3 C2H3NO 0 Marvin 26.1 7 2026-09-22 +CPD-18305 InChIKey HAMGRBXTJNITHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18306 SMILE Oc1ccc(cc1C([O-])=O)S([O-])(=O)=O C7H4O6S -2 Marvin 26.1 7 2026-09-22 +CPD-18306 InChI InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)/p-2 C7H4O6S -2 Marvin 26.1 7 2026-09-22 +CPD-18306 InChIKey YCPXWRQRBFJBPZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18309 SMILE CC(C)[C@H](N=C([O-])[C@@H]([NH3+])CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C12H17N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-18309 InChI InChI=1S/C12H20N4O6/c1-4(2)6(12(20)21)16-10(18)5(13)3-15-11(19)8-7(22-8)9(14)17/h4-8H,3,13H2,1-2H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t5-,6-,7+,8+/m0/s1 C12H17N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-18309 InChIKey HCGFOSJNUODEOH-RULNZFCNSA-K Marvin 26.1 7 2026-09-22 +CPD-1831 SMILE [O-]C(=O)C#CC([O-])=O C4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-1831 InChI InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2 C4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-1831 InChIKey YTIVTFGABIZHHX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18310 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C10H13N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-18310 InChI InChI=1S/C10H16N4O6/c1-3(11)8(16)14-4(10(18)19)2-13-9(17)6-5(20-6)7(12)15/h3-6H,2,11H2,1H3,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t3-,4-,5?,6?/m0/s1 C10H13N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-18310 InChIKey QZCAFCAHKABCMV-LRUBVUKESA-K Marvin 26.1 7 2026-09-22 +CPD-18311 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/O)\C=C\C([O-])=N)C([O-])=O C10H14N4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18311 InChI InChI=1S/C10H16N4O5/c1-5(11)9(17)14-6(10(18)19)4-13-8(16)3-2-7(12)15/h2-3,5-6H,4,11H2,1H3,(H2,12,15)(H,13,16)(H,14,17)(H,18,19)/p-2/b3-2+/t5-,6-/m0/s1 C10H14N4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18311 InChIKey GDQNPKRTTCRUSH-KXQHVCLCSA-L Marvin 26.1 7 2026-09-22 +CPD-18312 SMILE [NH3+][C@@H](C\N=C(/[O-])\C=C\C([O-])=N)C([O-])=O C7H9N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-18312 InChI InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/b2-1+/t4-/m0/s1 C7H9N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-18312 InChIKey TXNRYTCUNXUNFH-QPHDTYRISA-L Marvin 26.1 7 2026-09-22 +CPD-18313 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])C\N=C(/[O-])\C=C\C([O-])=N)[C@@H](O)[C@H]1O C17H21N8O10P -2 Marvin 26.1 7 2026-09-22 +CPD-18313 InChI InChI=1S/C17H23N8O10P/c18-7(3-21-10(27)2-1-9(19)26)17(30)35-36(31,32)33-4-8-12(28)13(29)16(34-8)25-6-24-11-14(20)22-5-23-15(11)25/h1-2,5-8,12-13,16,28-29H,3-4,18H2,(H2,19,26)(H,21,27)(H,31,32)(H2,20,22,23)/p-2/b2-1+/t7-,8+,12+,13+,16+/m0/s1 C17H21N8O10P -2 Marvin 26.1 7 2026-09-22 +CPD-18313 InChIKey FREFPYUWSJHOPS-ABWGKLGFSA-L Marvin 26.1 7 2026-09-22 +CPD-18314 SMILE [NH3+][C@@H](CN=C([O-])C1OC1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18314 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3?,4?/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18314 InChIKey LQRXQGMIBGPNBY-WXJVFSNFSA-L Marvin 26.1 7 2026-09-22 +CPD-18317 SMILE [O-]C(=N)\C=C\C([O-])=O C4H3NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-18317 InChI InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/p-2/b2-1+ C4H3NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-18317 InChIKey FSQQTNAZHBEJLS-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +CPD-18318 SMILE [NH3+][C@@H](CN=C([O-])[C@H]1O[C@@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18318 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3-,4-/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18318 InChIKey LQRXQGMIBGPNBY-HZLVTQRSSA-L Marvin 26.1 7 2026-09-22 +CPD-18319 SMILE [NH3+][C@@H](CN=C([O-])[C@@H]1O[C@H]1C([O-])=N)C([O-])=O C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18319 InChI InChI=1S/C7H11N3O5/c8-2(7(13)14)1-10-6(12)4-3(15-4)5(9)11/h2-4H,1,8H2,(H2,9,11)(H,10,12)(H,13,14)/p-2/t2-,3+,4+/m0/s1 C7H9N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18319 InChIKey LQRXQGMIBGPNBY-PZGQECOJSA-L Marvin 26.1 7 2026-09-22 +CPD-18320 SMILE Cc1ccc2nc[nH]c2c1 C8H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-18320 InChI InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-18320 InChIKey RWXZXCZBMQPOBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18321 SMILE COc1ccc2nc[nH]c2c1 C8H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18321 InChI InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18321 InChIKey ILMHAGCURJPNRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18323 SMILE Cc1nc(N)c2ncnc2[nH]1 C6H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-18323 InChI InChI=1S/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-18323 InChIKey SMADWRYCYBUIKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18324 SMILE [Co+9].ON=O.C[C@@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-22 +CPD-18324 InChI InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+9;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-;;/m0../s1 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-22 +CPD-18324 InChIKey JQUJPKQDKJXFOF-QBOHGLHMSA-L Marvin 26.1 7 2026-09-22 +CPD-18325 SMILE CC(=O)N1C2N3[C@@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18325 InChI InChI=1S/C25H25N3O3/c1-5-24(3,4)25-14-20-21(30)26-18-12-8-6-10-16(18)22(31)28(20)23(25)27(15(2)29)19-13-9-7-11-17(19)25/h5-13,20,23H,1,14H2,2-4H3,(H,26,30)/t20-,23?,25-/m0/s1 C25H25N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-18325 InChIKey TXNJQKDZOVFCAQ-XTBBCBASSA-N Marvin 26.1 7 2026-09-22 +CPD-18326 SMILE CC(C)(C=C)[C@]12C[C@@H]3N(C1Nc1ccccc21)C(=O)c1ccccc1[NH+]=C3[O-] C23H23N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18326 InChI InChI=1S/C23H23N3O2/c1-4-22(2,3)23-13-18-19(27)24-16-11-7-5-9-14(16)20(28)26(18)21(23)25-17-12-8-6-10-15(17)23/h4-12,18,21,25H,1,13H2,2-3H3,(H,24,27)/t18-,21?,23-/m0/s1 C23H23N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18326 InChIKey AVLMMDWEIUEKEK-IAZWUMQMSA-N Marvin 26.1 7 2026-09-22 +CPD-18327 SMILE CC(C)[C@@H]1N(C)c2cccc3[nH]cc(C[C@@H](CO)N=C1[O-])c23 C17H22N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18327 InChI InChI=1S/C17H23N3O2/c1-10(2)16-17(22)19-12(9-21)7-11-8-18-13-5-4-6-14(15(11)13)20(16)3/h4-6,8,10,12,16,18,21H,7,9H2,1-3H3,(H,19,22)/p-1/t12-,16-/m0/s1 C17H22N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18327 InChIKey LUZOFMGZMUZSSK-LRDDRELGSA-M Marvin 26.1 7 2026-09-22 +CPD-18328 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18328 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27-/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18328 InChIKey KISDGNGREAJPQR-OICBGKIFSA-M Marvin 26.1 7 2026-09-22 +CPD-18329 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18329 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18329 InChIKey PEYTUVXFLCCGCC-VCJXGGRGSA-M Marvin 26.1 7 2026-09-22 +CPD-1833 SMILE CC(C)C(C)\C=C\C(C)C1CCC2C3=CCC4(O)CC(O)CCC4(C)C3CCC12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-1833 InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+ C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-1833 InChIKey KKCUYJKFHVZXJO-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +CPD-18330 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC=C(C)C)C=C C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18330 InChI InChI=1S/C27H39N3O2/c1-8-27(6,13-9-10-17(2)3)21-11-12-22-23-19(15-28-24(21)23)14-20(16-31)29-26(32)25(18(4)5)30(22)7/h8,10-12,15,18,20,25,28,31H,1,9,13-14,16H2,2-7H3,(H,29,32)/p-1/t20-,25-,27+/m0/s1 C27H38N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18330 InChIKey KISDGNGREAJPQR-QOAWAWRESA-M Marvin 26.1 7 2026-09-22 +CPD-18331 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(O)C(C)=C)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18331 InChI InChI=1S/C27H39N3O3/c1-8-27(6,12-11-22(32)16(2)3)20-9-10-21-23-18(14-28-24(20)23)13-19(15-31)29-26(33)25(17(4)5)30(21)7/h8-10,14,17,19,22,25,28,31-32H,1-2,11-13,15H2,3-7H3,(H,29,33)/p-1/t19-,22?,25-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18331 InChIKey RLQWNZUFDRUTMZ-LERHOHMLSA-M Marvin 26.1 7 2026-09-22 +CPD-18332 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(C\C=C\C(C)(C)O)C=C C27H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18332 InChI InChI=1S/C27H39N3O3/c1-8-27(6,13-9-12-26(4,5)33)20-10-11-21-22-18(15-28-23(20)22)14-19(16-31)29-25(32)24(17(2)3)30(21)7/h8-12,15,17,19,24,28,31,33H,1,13-14,16H2,2-7H3,(H,29,32)/p-1/b12-9+/t19-,24-,27-/m0/s1 C27H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18332 InChIKey VMLLPMJDAXPWAA-PIKNDIPASA-M Marvin 26.1 7 2026-09-22 +CPD-18333 SMILE C[NH2+][C@@H](C(C)C)C([O-])=N[C@H](CO)Cc1c[nH]c2ccccc12 C17H25N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18333 InChI InChI=1S/C17H25N3O2/c1-11(2)16(18-3)17(22)20-13(10-21)8-12-9-19-15-7-5-4-6-14(12)15/h4-7,9,11,13,16,18-19,21H,8,10H2,1-3H3,(H,20,22)/t13-,16-/m0/s1 C17H25N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18333 InChIKey OQYFURUBPANIIX-BBRMVZONSA-N Marvin 26.1 7 2026-09-22 +CPD-18334 SMILE [O-]C(=O)C1=CC(=O)c2ccccc2C1=O C11H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18334 InChI InChI=1S/C11H6O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5H,(H,14,15)/p-1 C11H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18334 InChIKey UZSCBEJDBQICON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18335 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC(=O)c2ccccc2C1=O C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18335 InChI InChI=1S/C32H40N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,43-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18335 InChIKey KRTWUKMEBIWAFS-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-18337 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18337 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18337 InChIKey PEYTUVXFLCCGCC-FENHPFPBSA-M Marvin 26.1 7 2026-09-22 +CPD-18338 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@@](C)(CC[C@@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18338 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27+,28-/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18338 InChIKey PEYTUVXFLCCGCC-YYGVREGISA-M Marvin 26.1 7 2026-09-22 +CPD-18339 SMILE CC(C)[C@@H]1N(C)c2cc3c(c4[nH]cc(C[C@@H](CO)N=C1[O-])c24)[C@](C)(CC[C@]3(C)C(C)C)C=C C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18339 InChI InChI=1S/C28H41N3O2/c1-9-27(6)10-11-28(7,17(4)5)20-13-21-22-18(14-29-24(22)23(20)27)12-19(15-32)30-26(33)25(16(2)3)31(21)8/h9,13-14,16-17,19,25,29,32H,1,10-12,15H2,2-8H3,(H,30,33)/p-1/t19-,25-,27-,28+/m0/s1 C28H40N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18339 InChIKey PEYTUVXFLCCGCC-YGHSORLUSA-M Marvin 26.1 7 2026-09-22 +CPD-1834 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H45O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1834 InChI InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/p-1/t16-,17-,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 C27H45O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1834 InChIKey ITZYGDKGRKKBSN-RXDNHGQQSA-M Marvin 26.1 7 2026-09-22 +CPD-18340 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18340 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18340 InChIKey HQINLFPKZPQGGD-ZVYOULDASA-M Marvin 26.1 7 2026-09-22 +CPD-18341 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@@](C)(CC[C@]4(C)C=C)C(C)C C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18341 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)21-14-22-23-19(15-30-25(23)24(21)28)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18341 InChIKey HQINLFPKZPQGGD-HRLBTMOQSA-M Marvin 26.1 7 2026-09-22 +CPD-18342 SMILE COC[C@@H]1Cc2c[nH]c3c4c(cc(N(C)[C@@H](C(C)C)C([O-])=N1)c23)[C@](C)(CC[C@]4(C)C(C)C)C=C C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18342 InChI InChI=1S/C29H43N3O2/c1-10-28(6)11-12-29(7,18(4)5)24-21(28)14-22-23-19(15-30-25(23)24)13-20(16-34-9)31-27(33)26(17(2)3)32(22)8/h10,14-15,17-18,20,26,30H,1,11-13,16H2,2-9H3,(H,31,33)/p-1/t20-,26-,28-,29+/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18342 InChIKey SPQULBFESHXGLU-ZVYOULDASA-M Marvin 26.1 7 2026-09-22 +CPD-18343 SMILE CCCCC1CC[C@](C)(C=C)c2cc3N(C)[C@@H](C(C)C)C([O-])=N[C@H](COC)Cc4c[nH]c(c12)c34 C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18343 InChI InChI=1S/C29H43N3O2/c1-8-10-11-19-12-13-29(5,9-2)22-15-23-25-20(16-30-26(25)24(19)22)14-21(17-34-7)31-28(33)27(18(3)4)32(23)6/h9,15-16,18-19,21,27,30H,2,8,10-14,17H2,1,3-7H3,(H,31,33)/p-1/t19?,21-,27-,29-/m0/s1 C29H42N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18343 InChIKey IKXWBYYIFHCADB-JERLRFNLSA-M Marvin 26.1 7 2026-09-22 +CPD-18344 SMILE CC(C)[C@@H]1N(C)c2ccc(c3[nH]cc(C[C@@H](CO)N=C1[O-])c23)C(C)(CCC(C)(O)C(C)C)C=C C28H42N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18344 InChI InChI=1S/C28H43N3O3/c1-9-27(6,12-13-28(7,34)18(4)5)21-10-11-22-23-19(15-29-24(21)23)14-20(16-32)30-26(33)25(17(2)3)31(22)8/h9-11,15,17-18,20,25,29,32,34H,1,12-14,16H2,2-8H3,(H,30,33)/p-1/t20-,25-,27-,28?/m0/s1 C28H42N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18344 InChIKey SGRJIMVSBPLGOV-BMNPVRIOSA-M Marvin 26.1 7 2026-09-22 +CPD-18345 SMILE ON(CCCCC(NC(=O)C1COC(=N1)c1ccccc1O)C(=O)OCCC(=O)NC1CCCCN(O)C1=O)C(=O)\C=C\CCCCCCCCCC[*] C38H56N5O10R 0 Marvin 26.1 7 2026-09-22 +CPD-18346 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18346 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,26-28,32-34,38,49-50H,4-8,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18346 InChIKey HEJOXXLSCAQQGQ-SAIINBSPSA-I Marvin 26.1 7 2026-09-22 +CPD-18348 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +CPD-18348 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +CPD-18348 InChIKey LWSYATLSXCUNTB-WHXUGTBJSA-L Marvin 26.1 7 2026-09-22 +CPD-18350 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C35H65O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18350 InChI InChI=1S/C35H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33H,3-13,15,17-32H2,1-2H3,(H2,38,39,40)/p-2/b16-14-/t33-/m1/s1 C35H65O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18350 InChIKey SCNLPRDASXIFJK-BSAOHMCWSA-L Marvin 26.1 7 2026-09-22 +CPD-18351 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C37H67O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18351 InChI InChI=1S/C37H69O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,35H,3-12,17-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-,16-14-/t35-/m1/s1 C37H67O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18351 InChIKey GLZNXLKBZKJBCJ-NAFNZUQFSA-L Marvin 26.1 7 2026-09-22 +CPD-18352 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C37H69O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18352 InChI InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35H,3-12,14,16-34H2,1-2H3,(H2,40,41,42)/p-2/b15-13-/t35-/m1/s1 C37H69O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18352 InChIKey YDFKTEAAIYLUQP-JUOLSMOWSA-L Marvin 26.1 7 2026-09-22 +CPD-18353 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18353 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36H2,1-2H3,(H2,42,43,44)/p-2/b15-13-,16-14-/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18353 InChIKey LMYYBYHAZAFVTR-RLSIPVDZSA-L Marvin 26.1 7 2026-09-22 +CPD-18355 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18355 InChI InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/p-3/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1 C48H82N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18355 InChIKey KISJWPWNABZPGN-RUNXRXMXSA-K Marvin 26.1 7 2026-09-22 +CPD-18356 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCC\C=C/CCCCCC C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18356 InChI InChI=1S/C46H83N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(51)62-38(35-59-41(50)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13,15,33-34,38-39,43-45,52-53H,3-12,14,16-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-/t38-,39-,43-,44-,45-/m1/s1 C46H80N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18356 InChIKey SUOOPPGQEZMSRO-YYYJYVQQSA-K Marvin 26.1 7 2026-09-22 +CPD-18357 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18357 InChI InChI=1S/C46H81N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h13-16,33-34,38-39,43-45,52-53H,3-12,17-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/p-3/b15-13-,16-14-/t38-,39-,43-,44-,45-/m1/s1 C46H78N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18357 InChIKey ULTWNYMRCNQYCB-XVIJQODFSA-K Marvin 26.1 7 2026-09-22 +CPD-18358 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18358 InChI InChI=1S/C44H79N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h14,16,31-32,36-37,41-43,50-51H,3-13,15,17-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)/p-3/b16-14-/t36-,37-,41-,42-,43-/m1/s1 C44H76N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18358 InChIKey PQSHMALAWALIIC-AQQMHQMHSA-K Marvin 26.1 7 2026-09-22 +CPD-18359 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18359 InChI InChI=1S/C38H74O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39H,3-13,15,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b16-14-/t35-,36+/m0/s1 C38H71O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18359 InChIKey RCAKEXBGCGLMOX-DCQLZOMZSA-K Marvin 26.1 7 2026-09-22 +CPD-1836 SMILE C[C@H](CCC[C@@H](C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H45O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1836 InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 C27H45O5 -1 Marvin 26.1 7 2026-09-22 +CPD-1836 InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-M Marvin 26.1 7 2026-09-22 +CPD-18360 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18360 InChI InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41H,3-12,14,16-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b15-13-/t37-,38+/m0/s1 C40H75O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18360 InChIKey BMNRKKFJIDDAOJ-GPJPVTGXSA-K Marvin 26.1 7 2026-09-22 +CPD-18361 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C38H72O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18361 InChI InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35-36,39-40H,3-13,15,17-34H2,1-2H3,(H,43,44)/p-1/b16-14-/t35-,36+/m0/s1 C38H72O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18361 InChIKey NOFOTAHTYLXZNV-DCQLZOMZSA-M Marvin 26.1 7 2026-09-22 +CPD-18362 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H76O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18362 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/p-1/b15-13-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18362 InChIKey ADYWCMPUNIVOEA-GPJPVTGXSA-M Marvin 26.1 7 2026-09-22 +CPD-18363 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18363 InChI InChI=1S/C38H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(40)46-31-34(32-47-50(44,45)48-33-35(39)38(42)43)49-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,34-35H,3-13,15,17-33,39H2,1-2H3,(H,42,43)(H,44,45)/p-1/b16-14-/t34-,35+/m1/s1 C38H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18363 InChIKey SQYNOJCBJMSMAA-DPQCVDONSA-M Marvin 26.1 7 2026-09-22 +CPD-18364 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18364 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,36-37H,3-12,17-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-,16-14-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18364 InChIKey NYEULIFCOVEHLP-SOOGBIBMSA-M Marvin 26.1 7 2026-09-22 +CPD-18365 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18365 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37H,3-12,14,16-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b15-13-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18365 InChIKey DHTAMDRFOGPYHA-FXBTWRSESA-M Marvin 26.1 7 2026-09-22 +CPD-18366 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCCCC\C=C/CCCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18366 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,38-39H,3-12,17-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b15-13-,16-14-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-18366 InChIKey CZIBEPMLQVZXGD-DGQMPYMMSA-M Marvin 26.1 7 2026-09-22 +CPD-18367 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18367 InChI InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1 C37H72NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18367 InChIKey CZOSTDZGCCEZTJ-WMHOIYFHSA-N Marvin 26.1 7 2026-09-22 +CPD-18368 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18368 InChI InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h13-16,37H,3-12,17-36,40H2,1-2H3,(H,43,44)/b15-13-,16-14-/t37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18368 InChIKey SPKIMNVTCJNMOI-RLSIPVDZSA-N Marvin 26.1 7 2026-09-22 +CPD-18369 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C39H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18369 InChI InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37H,3-12,14,16-36,40H2,1-2H3,(H,43,44)/b15-13-/t37-/m1/s1 C39H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18369 InChIKey LYJWNHGFGVVCAO-IEHWZJNJSA-N Marvin 26.1 7 2026-09-22 +CPD-18370 SMILE CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCC\C=C/CCCCCC C41H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18370 InChI InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,39H,3-12,17-38,42H2,1-2H3,(H,45,46)/b15-13-,16-14-/t39-/m1/s1 C41H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18370 InChIKey FXSMMNUNFDTUMS-NCDRPEBGSA-N Marvin 26.1 7 2026-09-22 +CPD-18371 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C38H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18371 InChI InChI=1S/C38H74NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-37(40)44-32-36(33-46-48(42,43)45-30-29-39)47-38(41)28-24-20-17-18-22-26-35-31-34(35)25-21-8-6-4-2/h34-36H,3-33,39H2,1-2H3,(H,42,43)/t34?,35?,36-/m1/s1 C38H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18371 InChIKey XMJNEOHBOWKSJE-QAVQJDDCSA-N Marvin 26.1 7 2026-09-22 +CPD-18372 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C40H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18372 InChI InChI=1S/C40H78NO8P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-39(42)46-34-38(35-48-50(44,45)47-32-31-41)49-40(43)30-26-22-19-16-17-20-24-28-37-33-36(37)27-23-8-6-4-2/h36-38H,3-35,41H2,1-2H3,(H,44,45)/t36?,37?,38-/m1/s1 C40H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-18372 InChIKey ONPGMNQDNUEGRF-QYZZXKJTSA-N Marvin 26.1 7 2026-09-22 +CPD-18373 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C39H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18373 InChI InChI=1S/C39H75O10P/c1-3-5-7-9-10-11-12-13-14-15-16-19-23-27-38(42)46-32-37(33-48-50(44,45)47-31-36(41)30-40)49-39(43)28-24-20-17-18-22-26-35-29-34(35)25-21-8-6-4-2/h34-37,40-41H,3-33H2,1-2H3,(H,44,45)/p-1/t34?,35?,36-,37+/m0/s1 C39H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18373 InChIKey JWIOKCJPLNKYBQ-IUMVPMKHSA-M Marvin 26.1 7 2026-09-22 +CPD-18374 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC C77H144O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-18374 InChI InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h25-26,29-30,71-73,78H,5-24,27-28,31-70H2,1-4H3,(H,83,84)(H,85,86)/p-2/b29-25-,30-26-/t72-,73-/m1/s1 C77H144O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-18374 InChIKey JUCXSYKLUQLDIW-KGVAMPRLSA-L Marvin 26.1 7 2026-09-22 +CPD-18375 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC)OC(=O)CCCCCCCC1CC1CCCCCC C75H140O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-18375 InChI InChI=1S/C75H142O17P2/c1-5-9-13-17-19-21-23-25-27-29-31-37-45-53-72(77)85-61-70(91-74(79)55-47-39-33-35-43-51-67-57-65(67)49-41-15-11-7-3)63-89-93(81,82)87-59-69(76)60-88-94(83,84)90-64-71(62-86-73(78)54-46-38-32-30-28-26-24-22-20-18-14-10-6-2)92-75(80)56-48-40-34-36-44-52-68-58-66(68)50-42-16-12-8-4/h65-71,76H,5-64H2,1-4H3,(H,81,82)(H,83,84)/p-2/t65?,66?,67?,68?,69?,70-,71-/m1/s1 C75H140O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-18375 InChIKey JXLAWMNOGOIEDA-MCVMKDRLSA-L Marvin 26.1 7 2026-09-22 +CPD-18376 SMILE Oc1cccc(c1)-c1c(O)c(O)nc2ccccc12 C15H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-18376 InChI InChI=1S/C15H11NO3/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)16-15(19)14(13)18/h1-8,17-18H,(H,16,19) C15H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-18376 InChIKey QIJIOTTYIGBOQA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18377 SMILE CN1C(=O)c2ccccc2[NH+]=C([O-])C11OC1c1cccc(O)c1 C17H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18377 InChI InChI=1S/C17H14N2O4/c1-19-15(21)12-7-2-3-8-13(12)18-16(22)17(19)14(23-17)10-5-4-6-11(20)9-10/h2-9,14,20H,1H3,(H,18,22) C17H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18377 InChIKey BDDNYDPRCCDQQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18379 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-22 +CPD-18379 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-22 +CPD-18379 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-22 +CPD-18380 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C33H61O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18380 InChI InChI=1S/C33H63O8P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(35)41-31(30-40-42(36,37)38)29-39-32(34)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,31H,3-12,14,16-30H2,1-2H3,(H2,36,37,38)/p-2/b15-13-/t31-/m1/s1 C33H61O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18380 InChIKey ALDWDBNWDITVID-UFOOELKISA-L Marvin 26.1 7 2026-09-22 +CPD-18381 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC1=C C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18381 InChI InChI=1S/C15H24O/c1-11-5-7-14(3,8-6-11)15(4)10-13(16)9-12(15)2/h5,13,16H,2,6-10H2,1,3-4H3/t13?,14-,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18381 InChIKey AFQODABBNISGQW-DMJDIKPUSA-N Marvin 26.1 7 2026-09-22 +CPD-18382 SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-18382 InChI InChI=1S/C15H24O2/c1-11-4-6-13(2,7-5-11)14(3)8-12(16)9-15(14)10-17-15/h4,12,16H,5-10H2,1-3H3/t12?,13-,14-,15?/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-18382 InChIKey OUMLCLRVFWXQRX-PIOWNMBXSA-N Marvin 26.1 7 2026-09-22 +CPD-18383 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)CC11CO1 C15H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-18383 InChI InChI=1S/C15H24O3/c1-10-4-5-13(2,12(17)6-10)14(3)7-11(16)8-15(14)9-18-15/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11?,12?,13-,14+,15?/m0/s1 C15H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-18383 InChIKey HSNDHTWRPMEHJK-XGBAVSCCSA-N Marvin 26.1 7 2026-09-22 +CPD-18384 SMILE CC1=CC(O)[C@](C)(CC1)[C@@]1(C)CC(O)C(O)C11CO1 C15H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-18384 InChI InChI=1S/C15H24O4/c1-9-4-5-13(2,11(17)6-9)14(3)7-10(16)12(18)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10?,11?,12?,13-,14+,15?/m0/s1 C15H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-18384 InChIKey WGOGDSNCSQGSSF-ZLMXSUKOSA-N Marvin 26.1 7 2026-09-22 +CPD-18385 SMILE C[C@@]1(CC(O)C(O)C11CO1)[C@@]1(C)CCC(C)(O)CC1O C15H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-18385 InChI InChI=1S/C15H26O5/c1-12(19)4-5-13(2,10(17)7-12)14(3)6-9(16)11(18)15(14)8-20-15/h9-11,16-19H,4-8H2,1-3H3/t9?,10?,11?,12?,13-,14+,15?/m0/s1 C15H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-18385 InChIKey RVVHFCQZGLCNHT-WPGIIJABSA-N Marvin 26.1 7 2026-09-22 +CPD-18387 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCC\C=C/CCCCCC C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18387 InChI InChI=1S/C42H75N3O15P2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-38(47)58-34(31-55-37(46)27-25-23-21-19-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h13,15,29-30,34-35,39-41,48-49H,3-12,14,16-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/b15-13-/t34-,35-,39-,40-,41-/m1/s1 C42H72N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18387 InChIKey IEQRVXJXFRABNB-SWSSVWPPSA-K Marvin 26.1 7 2026-09-22 +CPD-18388 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18388 InChI InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/p-3/t32-,33-,37-,38-,39-/m1/s1 C40H70N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18388 InChIKey ICFWXMWHAMIZGF-WNAWUNHNSA-K Marvin 26.1 7 2026-09-22 +CPD-18390 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C33H63O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18390 InChI InChI=1S/C33H65O8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(34)39-29-31(30-40-42(36,37)38)41-33(35)28-26-24-22-20-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H2,36,37,38)/p-2/t31-/m1/s1 C33H63O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18390 InChIKey GLOXZZHEZYKXNV-WJOKGBTCSA-L Marvin 26.1 7 2026-09-22 +CPD-18391 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OC(=O)CCCCCCCCCCCCC C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18391 InChI InChI=1S/C42H77N3O15P2/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-37(46)55-31-34(58-38(47)28-26-24-22-20-17-14-12-10-8-6-4-2)32-56-61(51,52)60-62(53,54)57-33-35-39(48)40(49)41(59-35)45-30-29-36(43)44-42(45)50/h29-30,34-35,39-41,48-49H,3-28,31-33H2,1-2H3,(H,51,52)(H,53,54)(H2,43,44,50)/p-3/t34-,35-,39-,40-,41-/m1/s1 C42H74N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18391 InChIKey MWEWPNQHSHYEQH-HUKRWTLJSA-K Marvin 26.1 7 2026-09-22 +CPD-18392 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC C36H68O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18392 InChI InChI=1S/C36H69O10P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-36(40)46-34(32-45-47(41,42)44-30-33(38)29-37)31-43-35(39)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,33-34,37-38H,3-12,14,16-32H2,1-2H3,(H,41,42)/p-1/b15-13-/t33-,34+/m0/s1 C36H68O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18392 InChIKey XCTIWOKWRYGEOE-RMXHKZMYSA-M Marvin 26.1 7 2026-09-22 +CPD-18393 SMILE 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InChI=1S/C41H79O10P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)30-26-22-19-16-17-20-24-28-37-31-36(37)27-23-8-6-4-2/h36-39,42-43H,3-35H2,1-2H3,(H,46,47)/p-1/t36?,37?,38-,39+/m0/s1 C41H78O10P -1 Marvin 26.1 7 2026-09-22 +CPD-18406 InChIKey SVTCSHZHAPWHDA-NIJRPICPSA-M Marvin 26.1 7 2026-09-22 +CPD-18407 SMILE C.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe] CH16Fe8S9 0 Marvin 26.1 7 2026-09-22 +CPD-18407 InChI InChI=1S/CH4.8Fe.3H2S.6HS/h1H4;;;;;;;;;3*1H2;6*1H CH16Fe8S9 0 Marvin 26.1 7 2026-09-22 +CPD-18407 InChIKey NYQNNEMOWCUWMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18408 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD-18408 InChI InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-10(16)7-14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15?/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD-18408 InChIKey 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26.1 7 2026-09-22 +CPD-18426 InChI InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9-,11-,12-,13-,14-,15-,16-,17?/m1/s1 C17H22O8 0 Marvin 26.1 7 2026-09-22 +CPD-18426 InChIKey XGCUCFKWVIWWNW-IZEYKREJSA-N Marvin 26.1 7 2026-09-22 +CPD-18427 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)(C33CO3)[C@@]2(CO)[C@H](O)C1=O C15H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-18427 InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15?/m1/s1 C15H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-18427 InChIKey UKOTXHQERFPCBU-XLYGLCRNSA-N Marvin 26.1 7 2026-09-22 +CPD-18428 SMILE CC1=C[C@H]2O[C@@H]3CC[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-18428 InChI InChI=1S/C15H22O2/c1-10-4-6-13(2)12(8-10)17-11-5-7-14(13,3)15(11)9-16-15/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,13+,14-,15?/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/p-1/b5-4+,8-6+,9-7-/t16-,17-,18-,21+,22-,23?/m1/s1 C23H27O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18430 InChIKey FVRDNLIUSWSBCT-UFZXEYFSSA-M Marvin 26.1 7 2026-09-22 +CPD-18431 SMILE C.O.O.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[MoH2] CH22Fe7MoO2S9 0 Marvin 26.1 7 2026-09-22 +CPD-18431 InChI InChI=1S/CH4.7Fe.Mo.2H2O.3H2S.6HS.2H/h1H4;;;;;;;;;5*1H2;6*1H;; CH22Fe7MoO2S9 0 Marvin 26.1 7 2026-09-22 +CPD-18431 InChIKey BQYNBVFOJWIEPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18432 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18432 InChI InChI=1S/C27H40ClNO7/c1-7-8-9-16(2)23(31)18(4)24(32)17(3)14-22(35-5)25(33)26(36-6)27(34)29-13-12-19-10-11-21(30)20(28)15-19/h10-16,18,22-23,25-26,30-31,33H,7-9H2,1-6H3,(H,29,34)/p-1/b13-12-,17-14+/t16-,18+,22?,23+,25-,26?/m1/s1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18432 InChIKey FYBGSKAWXCBCIQ-WRUBCGJGSA-M Marvin 26.1 7 2026-09-22 +CPD-18433 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18433 InChI InChI=1S/C28H42ClNO7/c1-7-9-10-17(3)24(32)19(5)25(33)18(4)15-23(36-6)26(34)27(37-8-2)28(35)30-14-13-20-11-12-22(31)21(29)16-20/h11-17,19,23-24,26-27,31-32,34H,7-10H2,1-6H3,(H,30,35)/p-1/b14-13-,18-15+/t17-,19+,23?,24+,26-,27?/m1/s1 C28H41ClNO7 -1 Marvin 26.1 7 2026-09-22 +CPD-18433 InChIKey BIBQKWSSQXEIHK-YIVCCVPUSA-M Marvin 26.1 7 2026-09-22 +CPD-18434 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OCC)C([O-])=N[C@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C29H42ClNO9 -2 Marvin 26.1 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O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)[n+]1cc2C(O)=[S][Ni]3SC(=O)c(c1)c23 C12H11NNiO9PS2 -1 Marvin 26.1 7 2026-09-22 +CPD-18437 SMILE CC(C)[C@H]1N=C([O-])[C@@H](N=C(O)c2ccc(C)c(O)c2N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O C31H45N6O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18437 InChI InChI=1S/C31H46N6O8/c1-15(2)23-30(43)37-13-9-10-20(37)29(42)35(7)14-21(38)36(8)25(16(3)4)31(44)45-18(6)24(28(41)33-23)34-27(40)19-12-11-17(5)26(39)22(19)32/h11-12,15-16,18,20,23-25,39H,9-10,13-14,32H2,1-8H3,(H,33,41)(H,34,40)/p-1/t18-,20+,23-,24+,25+/m1/s1 C31H45N6O8 -1 Marvin 26.1 7 2026-09-22 +CPD-18437 InChIKey IDANITFECICAJB-MPKZYAHHSA-M Marvin 26.1 7 2026-09-22 +CPD-18438 SMILE Cc1ccc(C(=O)C[C@@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18438 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m1/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18438 InChIKey BHPWCYYINLFUDE-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +CPD-18439 SMILE CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@@]1(C)C21CO1 C17H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-18439 InChI InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17?/m1/s1 C17H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-18439 InChIKey HNEGCRMUYSKRRR-DAUWQXBBSA-N Marvin 26.1 7 2026-09-22 +CPD-18440 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/C=C/C=C/C([O-])=O C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-18440 InChI InChI=1S/C29H42N7O19P3S/c1-29(2,24(42)27(43)32-10-9-18(37)31-11-12-59-20(40)8-6-4-3-5-7-19(38)39)14-52-58(49,50)55-57(47,48)51-13-17-23(54-56(44,45)46)22(41)28(53-17)36-16-35-21-25(30)33-15-34-26(21)36/h3-8,15-17,22-24,28,41-42H,9-14H2,1-2H3,(H,31,37)(H,32,43)(H,38,39)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-6/b4-3+,7-5+,8-6-/t17-,22-,23-,24+,28-/m1/s1 C29H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-18440 InChIKey LOSREJIQKHGNJQ-SVYASFHVSA-H Marvin 26.1 7 2026-09-22 +CPD-18441 SMILE Cc1ccc2c(NC(O)C3CC(\C=C\C([O-])=N)=CN3C2=O)c1O C16H16N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18441 InChI InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/p-1/b5-3+ C16H16N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18441 InChIKey VGQOVCHZGQWAOI-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +CPD-18442 SMILE C[NH2+][C@H]1[C@H](C)O[C@@H](Oc2cc3c(N[C@H](O)[C@@H]4CC(\C=C\C)=CN4C3=O)c(O)c2C)[C@H](O)[C@]1(C)O C24H34N3O7 1 Marvin 26.1 7 2026-09-22 +CPD-18442 InChI InChI=1S/C24H33N3O7/c1-6-7-13-8-15-21(30)26-17-14(22(31)27(15)10-13)9-16(11(2)18(17)28)34-23-20(29)24(4,32)19(25-5)12(3)33-23/h6-7,9-10,12,15,19-21,23,25-26,28-30,32H,8H2,1-5H3/p+1/b7-6+/t12-,15-,19-,20-,21+,23-,24+/m0/s1 C24H34N3O7 1 Marvin 26.1 7 2026-09-22 +CPD-18442 InChIKey RAGFPHFDFVNLCG-INYQBOQCSA-O Marvin 26.1 7 2026-09-22 +CPD-18443 SMILE Nc1c(O)cccc1C(=O)C[C@@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18443 InChI InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/t6-/m1/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18443 InChIKey VCKPUUFAIGNJHC-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +CPD-18444 SMILE CC([C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-18444 InChI InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7?,11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-18444 InChIKey CZSQAYAIWDEOSA-QRIDDKLISA-N Marvin 26.1 7 2026-09-22 +CPD-18445 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C63H85N12O16 -3 Marvin 26.1 7 2026-09-22 +CPD-18445 InChI InChI=1S/C63H88N12O16/c1-17-31(8)50-63(88)90-34(11)45(56(81)66-43(28(2)3)60(85)75-25-19-21-38(75)59(84)71(14)27-40(77)73(50)16)68-54(79)36-23-22-32(9)52-47(36)65-48-41(42(64)51(78)33(10)53(48)91-52)55(80)69-46-35(12)89-62(87)49(30(6)7)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)61(86)44(29(4)5)67-57(46)82/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/p-3/t31?,34-,35-,37+,38+,43-,44-,45+,46+,49+,50+/m1/s1 C63H85N12O16 -3 Marvin 26.1 7 2026-09-22 +CPD-18445 InChIKey HQWNESCGZSFTLC-ZNQLDNRDSA-K Marvin 26.1 7 2026-09-22 +CPD-18446 SMILE CCC(C)[C@@H]1N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](N=C([O-])[C@@H](N=C(O)c2ccc(C)c3OC4=C(C)C(=O)C(N)=C(C([O-])=N[C@H]5[C@@H](C)OC(=O)[C@H](C(C)CC)N(C)C(=O)CN(C)C(=O)[C@@H]6CCCN6C(=O)[C@H](N=C5[O-])C(C)C)C4=Nc23)[C@@H](C)OC1=O)C(C)C C64H87N12O16 -3 Marvin 26.1 7 2026-09-22 +CPD-18446 InChI InChI=1S/C64H90N12O16/c1-17-31(7)50-63(88)90-35(11)46(57(82)67-44(29(3)4)61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(50)15)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(32(8)18-2)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(30(5)6)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/p-3/t31?,32?,35-,36-,38+,39+,44-,45-,46+,47+,50+,51+/m1/s1 C64H87N12O16 -3 Marvin 26.1 7 2026-09-22 +CPD-18446 InChIKey OWKMYPSDYWQMIY-OWHAZWHLSA-K Marvin 26.1 7 2026-09-22 +CPD-18447 SMILE CC1=C2Oc3c(C)ccc(C([O-])=O)c3N=C2C(C([O-])=O)=C(N)C1=O C16H10N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18447 InChI InChI=1S/C16H12N2O6/c1-5-3-4-7(15(20)21)10-13(5)24-14-6(2)12(19)9(17)8(16(22)23)11(14)18-10/h3-4H,17H2,1-2H3,(H,20,21)(H,22,23)/p-2 C16H10N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18447 InChIKey KXRMREPJUITWDU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18448 SMILE Cc1ccc(C(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)c(N)c1O C18H21N6O9P 0 Marvin 26.1 7 2026-09-22 +CPD-18448 InChI InChI=1S/C18H21N6O9P/c1-7-2-3-8(10(19)12(7)25)18(28)33-34(29,30)31-4-9-13(26)14(27)17(32-9)24-6-23-11-15(20)21-5-22-16(11)24/h2-3,5-6,9,13-14,17,25-27H,4,19H2,1H3,(H,29,30)(H2,20,21,22)/t9-,13-,14-,17-/m1/s1 C18H21N6O9P 0 Marvin 26.1 7 2026-09-22 +CPD-18448 InChIKey LDDGYUIUMXQXGN-KRQFVHPKSA-N Marvin 26.1 7 2026-09-22 +CPD-18449 SMILE Cc1ccc(cc1)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C18H20N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-18449 InChI InChI=1S/C18H20N5O8P/c1-9-2-4-10(5-3-9)18(26)31-32(27,28)29-6-11-13(24)14(25)17(30-11)23-8-22-12-15(19)20-7-21-16(12)23/h2-5,7-8,11,13-14,17,24-25H,6H2,1H3,(H,27,28)(H2,19,20,21)/t11-,13-,14-,17-/m1/s1 C18H20N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-18449 InChIKey NVRMEESAIWUFLI-LSCFUAHRSA-N Marvin 26.1 7 2026-09-22 +CPD-18451 SMILE COc1cc(ccc1C)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18451 InChI InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)5-8(6)12-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18451 InChIKey CEAVPXDEPGAVDA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18452 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +CPD-18452 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13-/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +CPD-18452 InChIKey LHJPHMKIGRLKDR-VDPNAHCISA-N Marvin 26.1 7 2026-09-22 +CPD-18453 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18453 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18453 InChIKey ZJOSXOOPEBJBMC-RQBQOESKSA-K Marvin 26.1 7 2026-09-22 +CPD-18454 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18454 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8+,9-,10+,11-,13-/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18454 InChIKey ZJOSXOOPEBJBMC-XLDWROFCSA-K Marvin 26.1 7 2026-09-22 +CPD-18455 SMILE C[C@@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@@](O)(C[C@@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18455 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9+,10-,11+,13+/m1/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18455 InChIKey ZJOSXOOPEBJBMC-DUNHYASQSA-K Marvin 26.1 7 2026-09-22 +CPD-18456 SMILE C[C@@H]1O[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18456 InChI InChI=1S/C10H18N2O5/c1-4-7(11-5(2)13)9(15)8(10(16)17-4)12-6(3)14/h4,7-10,15-16H,1-3H3,(H,11,13)(H,12,14)/p-1/t4-,7+,8-,9-,10-/m0/s1 C10H17N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18456 InChIKey NRXWTRNYICXMBF-GWNKYQEYSA-M Marvin 26.1 7 2026-09-22 +CPD-18458 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18458 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13-,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18458 InChIKey KCAODEOZHCZEBC-ZMTKCKNSSA-J Marvin 26.1 7 2026-09-22 +CPD-18460 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1N=C(C)O C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18460 InChI InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/p-4/t7-,10+,12+,13+,14+,15-,16+,17+,18+/m0/s1 C19H26N4O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18460 InChIKey KCAODEOZHCZEBC-FXIUTZCOSA-J Marvin 26.1 7 2026-09-22 +CPD-18461 SMILE OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-18461 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-18461 InChIKey WQZGKKKJIJFFOK-ZSNZIGRDSA-N Marvin 26.1 7 2026-09-22 +CPD-18462 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18462 InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8+,10+,11+,12+,13-,14+,15+,16+/m0/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18462 InChIKey FUUMLYWEEZBCQR-GOGQOHCTSA-K Marvin 26.1 7 2026-09-22 +CPD-18464 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](C[C@H](O)[C@H]1N=C(C)[O-])(OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-18464 InChI InChI=1S/C22H34N5O15P/c1-8(28)14(24-9(2)29)18-15(25-10(3)30)11(31)6-22(41-18,20(34)35)42-43(37,38)39-7-12-16(32)17(33)19(40-12)27-5-4-13(23)26-21(27)36/h4-5,8,11-12,14-19,28,31-33H,6-7H2,1-3H3,(H,24,29)(H,25,30)(H,34,35)(H,37,38)(H2,23,26,36)/p-5/t8-,11-,12+,14-,15+,16+,17+,18-,19+,22+/m0/s1 C22H29N5O15P -5 Marvin 26.1 7 2026-09-22 +CPD-18464 InChIKey XTZJKGIMUFZFBV-QAEQFDFKSA-I Marvin 26.1 7 2026-09-22 +CPD-18465 SMILE C[C@H]1CC(O[C@@]11CC[C@]2(C)C[C@H]3[C@H](C(=O)C[C@@]3(C)O)\C(C=O)=C/C[C@@H]12)C=C(C)C C25H36O4 0 Marvin 26.1 7 2026-09-22 +CPD-18465 InChI InChI=1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18?,19-,21+,22+,23+,24+,25-/m0/s1 C25H36O4 0 Marvin 26.1 7 2026-09-22 +CPD-18465 InChIKey MWYYLZRWWNBROW-HAHMYURFSA-N Marvin 26.1 7 2026-09-22 +CPD-18466 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)\C=C3\[C@@H](C)CC[C@@H]3\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18466 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,16,18,20-22,24H,7,9-10,12-15H2,1-6H3/b19-11-,23-16-/t18-,20-,21+,22+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18466 InChIKey HVZVENPVUYEHDQ-IDNJTVEMSA-N Marvin 26.1 7 2026-09-22 +CPD-18467 SMILE C[C@@H](CCC=C(C)C)[C@H]1CC[C@]2(C)C[C@H]3[C@H](CCC3=C)\C(C)=C/C[C@@H]12 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18467 InChI InChI=1S/C25H40/c1-17(2)8-7-9-18(3)22-14-15-25(6)16-23-20(5)10-12-21(23)19(4)11-13-24(22)25/h8,11,18,21-24H,5,7,9-10,12-16H2,1-4,6H3/b19-11-/t18-,21+,22+,23+,24-,25+/m0/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18467 InChIKey LEKZSODPLNANJP-HSUIKMJQSA-N Marvin 26.1 7 2026-09-22 +CPD-18468 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)C[C@H]2[C@H]1CC\C(C)=C\CCC2=C C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18468 InChI InChI=1S/C25H40/c1-19(2)10-7-11-20(3)13-9-17-25(6)18-23-22(5)14-8-12-21(4)15-16-24(23)25/h10,12-13,23-24H,5,7-9,11,14-18H2,1-4,6H3/b20-13+,21-12+/t23-,24-,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18468 InChIKey KEWHXPJNBRKPIV-YCRSHSPUSA-N Marvin 26.1 7 2026-09-22 +CPD-18469 SMILE C[C@H](O)[C@H](N=C(C)[O-])[C@@H]1O[C@](O)(C[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18469 InChI InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-3/t5-,8-,9-,10-,11-,13+/m0/s1 C13H19N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-18469 InChIKey ZJOSXOOPEBJBMC-RDDKKDHWSA-K Marvin 26.1 7 2026-09-22 +CPD-18470 SMILE C[C@H]1CCC2=C(C)CC[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-18470 InChI InChI=1S/C20H32/c1-13-6-8-16-17-18(3,4)10-11-19(17,5)12-20(16)14(2)7-9-15(13)20/h14,16-17H,6-12H2,1-5H3/t14-,16-,17+,19+,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-18470 InChIKey WFXPJSKWJXCYJM-TWRRNRRFSA-N Marvin 26.1 7 2026-09-22 +CPD-18471 SMILE COC(=O)[C@H]1CCC2=C(C)C(=O)C[C@H]3[C@@H]4C(C)(C)CC[C@]4(C)C[C@]123 C21H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-18471 InChI InChI=1S/C21H30O3/c1-12-13-6-7-14(18(23)24-5)21(13)11-20(4)9-8-19(2,3)17(20)15(21)10-16(12)22/h14-15,17H,6-11H2,1-5H3/t14-,15+,17-,20-,21+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-18471 InChIKey PYIWJULOBQCXEN-ZCTIPADRSA-N Marvin 26.1 7 2026-09-22 +CPD-18472 SMILE CC12OC(=O)C(Cl)C1OC(=O)C2Cl C7H6Cl2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18472 InChI InChI=1S/C7H6Cl2O4/c1-7-3(9)6(11)12-4(7)2(8)5(10)13-7/h2-4H,1H3 C7H6Cl2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18472 InChIKey KLEBNLYFOJVEMW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18473 SMILE CC1=CC(Cl)(OC1=O)C(Cl)C([O-])=O C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18473 InChI InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18473 InChIKey FWNSMLHCALJOPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18475 SMILE CC(C([O-])=O)C1(Cl)OC(=O)C(Cl)=C1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18475 InChI InChI=1S/C7H6Cl2O4/c1-3(5(10)11)7(9)2-4(8)6(12)13-7/h2-3H,1H3,(H,10,11)/p-1 C7H5Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18475 InChIKey BPZDQHNUFMZFMW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18476 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18476 InChI InChI=1S/C6H4Cl2O4/c7-4(5(10)11)6(8)2-1-3(9)12-6/h1-2,4H,(H,10,11)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18476 InChIKey SDQUHKGJIQHYHQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18478 SMILE [O-]C(=O)C(Cl)C1(Cl)OC(=O)C(Cl)=C1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18478 InChI InChI=1S/C6H3Cl3O4/c7-2-1-6(9,13-5(2)12)3(8)4(10)11/h1,3H,(H,10,11)/p-1 C6H2Cl3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18478 InChIKey SLIIQDRTGIAUJS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18481 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)OC(=O)[C@@H]1O C6H9O8S -1 Marvin 26.1 7 2026-09-22 +CPD-18481 InChI InChI=1S/C6H10O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O8S -1 Marvin 26.1 7 2026-09-22 +CPD-18481 InChIKey YOMAOVCVRGQULE-SQOUGZDYSA-M Marvin 26.1 7 2026-09-22 +CPD-18482 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O9S -2 Marvin 26.1 7 2026-09-22 +CPD-18482 InChI InChI=1S/C6H12O9S/c7-2(1-16(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H,13,14,15)/p-2/t2-,3-,4+,5-/m1/s1 C6H10O9S -2 Marvin 26.1 7 2026-09-22 +CPD-18482 InChIKey SBCIXDBITAKZCS-SQOUGZDYSA-L Marvin 26.1 7 2026-09-22 +CPD-18483 SMILE O[C@@H](CC(=O)C([O-])=O)[C@H](O)CS([O-])(=O)=O C6H8O8S -2 Marvin 26.1 7 2026-09-22 +CPD-18483 InChI InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/p-2/t3-,5+/m0/s1 C6H8O8S -2 Marvin 26.1 7 2026-09-22 +CPD-18483 InChIKey COLOZALSGXIPJV-WVZVXSGGSA-L Marvin 26.1 7 2026-09-22 +CPD-18484 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COC(C)=O C17H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-18484 InChI InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+ C17H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-18484 InChIKey ZGIGZINMAOQWLX-NCZFFCEISA-N Marvin 26.1 7 2026-09-22 +CPD-18488 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H]([NH3+])CO C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-18488 InChI InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/p+1/t17-,18-/m1/s1 C18H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-18488 InChIKey OTKJDMGTUTTYMP-QZTJIDSGSA-O Marvin 26.1 7 2026-09-22 +CPD-18489 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18489 InChI InChI=1S/C45H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-34,38-40,44,53,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18489 InChIKey DMYSJGJJPTXMAW-JJKILJMSSA-I Marvin 26.1 7 2026-09-22 +CPD-18490 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18490 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18490 InChIKey AVRCOFDAWHWKMB-MNTHWFIHSA-I Marvin 26.1 7 2026-09-22 +CPD-18491 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18491 InChI InChI=1S/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18491 InChIKey XZYNVQDKYRHKFG-QOJZHLSOSA-I Marvin 26.1 7 2026-09-22 +CPD-18492 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18492 InChI InChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,24-25,32-34,38-40,44,55-56H,4-7,10,13,16,19,22-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18492 InChIKey UYOKHWFEUAJFMG-UIYHDVLFSA-I Marvin 26.1 7 2026-09-22 +CPD-18493 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18493 InChI InChI=1S/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-34,38-40,44,53,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t33-,34+,38+,39+,40-,44+/m0/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18493 InChIKey NNEPPYNERZEJEE-VUGYPBMHSA-I Marvin 26.1 7 2026-09-22 +CPD-18494 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18494 InChI InChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,20-21,31-32,34,38-40,44,56-57H,4-7,10,13,16,19,22-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 C45H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18494 InChIKey UIAGUJIMVQPSDP-QOJZHLSOSA-I Marvin 26.1 7 2026-09-22 +CPD-18495 SMILE COc1cc2[nH]cnc2cc1C C9H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18495 InChI InChI=1S/C9H10N2O/c1-6-3-7-8(11-5-10-7)4-9(6)12-2/h3-5H,1-2H3,(H,10,11) C9H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18495 InChIKey NTRDUQMAJNJZAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18497 SMILE Oc1ccc2nc[nH]c2c1 C7H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18497 InChI InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9) C7H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18497 InChIKey KRKSOBREFNTJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18498 SMILE CC(=O)OC[C@]12CCC(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O7 0 Marvin 26.1 7 2026-09-22 +CPD-18498 InChI InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13?,14-,15-,16?,17?,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-22 +CPD-18498 InChIKey AUGQEEXBDZWUJY-SJMWEYMPSA-N Marvin 26.1 7 2026-09-22 +CPD-185 SMILE O\C(=C/C(=C/C([O-])=O)/C([O-])=O)C([O-])=O C7H3O7 -3 Marvin 26.1 7 2026-09-22 +CPD-185 InChI InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1-2,8H,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2-,4-1- C7H3O7 -3 Marvin 26.1 7 2026-09-22 +CPD-185 InChIKey QWLUKZXOQAQUFQ-QEFWFIIXSA-K Marvin 26.1 7 2026-09-22 +CPD-18502 SMILE CC(=O)OC[C@]12CC(O)C(C)=CC1OC1[C@@H](C[C@@]2(C)C11CO1)OC(C)=O C19H26O7 0 Marvin 26.1 7 2026-09-22 +CPD-18502 InChI InChI=1S/C19H26O7/c1-10-5-15-18(6-13(10)22,8-23-11(2)20)17(4)7-14(25-12(3)21)16(26-15)19(17)9-24-19/h5,13-16,22H,6-9H2,1-4H3/t13?,14-,15?,16?,17-,18-,19?/m1/s1 C19H26O7 0 Marvin 26.1 7 2026-09-22 +CPD-18502 InChIKey OMBCNOXJYCTBAT-ORLMPQSVSA-N Marvin 26.1 7 2026-09-22 +CPD-18503 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)CC2(C)C32CO2)C=C1C C22H32O7 0 Marvin 26.1 7 2026-09-22 +CPD-18503 InChI InChI=1S/C22H32O7/c1-12(2)6-18(25)28-16-9-21(10-26-14(4)23)17(7-13(16)3)29-19-15(24)8-20(21,5)22(19)11-27-22/h7,12,15-17,19,24H,6,8-11H2,1-5H3/t15-,16+,17?,19?,20?,21-,22?/m1/s1 C22H32O7 0 Marvin 26.1 7 2026-09-22 +CPD-18503 InChIKey QIEPESYLHXEYLK-TZTBJABISA-N Marvin 26.1 7 2026-09-22 +CPD-18504 SMILE CC(C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](O)C2(C)C32CO2)C=C1C C22H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-18504 InChI InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-18504 InChIKey PNKLMTPXERFKEN-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-22 +CPD-18505 SMILE CC(=O)OC[C@]12C[C@H](O)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)C2(C)C11CO1 C19H26O8 0 Marvin 26.1 7 2026-09-22 +CPD-18505 InChI InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13?,14+,15+,16?,17?,18+,19?/m0/s1 C19H26O8 0 Marvin 26.1 7 2026-09-22 +CPD-18505 InChIKey TVZHDVCTOCZDNE-MPNYEMCZSA-N Marvin 26.1 7 2026-09-22 +CPD-18506 SMILE CCC(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C22H30O9 0 Marvin 26.1 7 2026-09-22 +CPD-18506 InChI InChI=1S/C22H30O9/c1-6-16(25)30-14-8-21(9-27-12(3)23)15(7-11(14)2)31-19-17(26)18(29-13(4)24)20(21,5)22(19)10-28-22/h7,14-15,17-19,26H,6,8-10H2,1-5H3/t14-,15?,17+,18+,19?,20?,21+,22?/m0/s1 C22H30O9 0 Marvin 26.1 7 2026-09-22 +CPD-18506 InChIKey ZSGWJLBSFZRJAT-ZCJGQMPNSA-N Marvin 26.1 7 2026-09-22 +CPD-18507 SMILE CC(C)C(=O)O[C@H]1C[C@@]2(COC(C)=O)C(OC3[C@H](O)[C@@H](OC(C)=O)C2(C)C32CO2)C=C1C C23H32O9 0 Marvin 26.1 7 2026-09-22 +CPD-18507 InChI InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16?,17+,18+,19?,21?,22+,23?/m0/s1 C23H32O9 0 Marvin 26.1 7 2026-09-22 +CPD-18507 InChIKey CZZOBJORBLRBLT-YFNLWJCCSA-N Marvin 26.1 7 2026-09-22 +CPD-18508 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C[C@@H](O)\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-18508 InChI InChI=1S/C30H50O/c1-24(2)13-9-15-26(5)17-11-19-28(7)21-22-30(31)23-29(8)20-12-18-27(6)16-10-14-25(3)4/h13-14,17-18,21,23,30-31H,9-12,15-16,19-20,22H2,1-8H3/b26-17+,27-18+,28-21+,29-23+/t30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-18508 InChIKey IBTBZLYRNUPSAW-HWKIJRFISA-N Marvin 26.1 7 2026-09-22 +CPD-18510 SMILE C[C@H]1CCC([C@H]2C=C(C)CC[C@@H]12)=C(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-18510 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12,14-15H,5-8H2,1-4H3/t12-,14-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-18510 InChIKey YBEONGKDMARZSS-AEGPPILISA-N Marvin 26.1 7 2026-09-22 +CPD-18511 SMILE C[C@@H]1CCC(O)([C@H]2C=C(C)CC[C@@H]12)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18511 InChI InChI=1S/C15H24O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9,12-14,16H,1,5-8H2,2-4H3/t12-,13+,14+,15?/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18511 InChIKey CUVJTROTJRHROZ-CXJJLCSMSA-N Marvin 26.1 7 2026-09-22 +CPD-18512 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(O)OC1(C)C C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-18512 InChI InChI=1S/C8H16O5/c1-8(2)6(12-3)4(9)5(10)7(11)13-8/h4-7,9-11H,1-3H3/t4-,5+,6+,7?/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-18512 InChIKey JHZJVBXDHGYVLJ-CUWOBHIPSA-N Marvin 26.1 7 2026-09-22 +CPD-18513 SMILE [NH3+][C@@H](Cc1cncn1P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-18513 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-18513 InChIKey VOHVXLVXSYAFOA-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +CPD-18514 SMILE [NH3+][C@@H](Cc1cn(cn1)P([O-])([O-])=O)C([O-])=O C6H8N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-18514 InChI InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-9(3-8-4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/p-2/t5-/m0/s1 C6H8N3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-18514 InChIKey MOYPZVWCTBPWEH-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +CPD-18517 SMILE COc1ccc(C[O])cc1OC C9H11O3 0 Marvin 26.1 7 2026-09-22 +CPD-18517 InChI InChI=1S/C9H11O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 C9H11O3 0 Marvin 26.1 7 2026-09-22 +CPD-18517 InChIKey QXYPKMKZEZSVGV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18518 SMILE COc1cc([*])ccc1OC(CO)C(O)c1ccc(O[*])c(OC)c1 C17H18O6R2 0 Marvin 26.1 7 2026-09-22 +CPD-18522 SMILE COc1ccccc1OC(CO)C(O)c1ccc(OC)c(OC)c1 C18H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18522 InChI InChI=1S/C18H22O6/c1-21-13-6-4-5-7-15(13)24-17(11-19)18(20)12-8-9-14(22-2)16(10-12)23-3/h4-10,17-20H,11H2,1-3H3 C18H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18522 InChIKey IEWUCQVFAWBYOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18523 SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18523 InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18523 InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18526 SMILE Cc1cc2nc[nH]c2cc1O C8H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18526 InChI InChI=1S/C8H8N2O/c1-5-2-6-7(3-8(5)11)10-4-9-6/h2-4,11H,1H3,(H,9,10) C8H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18526 InChIKey OGWAVYOQIIYPHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18527 SMILE CC1=CN([C@H]2CC[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O7P -3 Marvin 26.1 7 2026-09-22 +CPD-18527 InChI InChI=1S/C10H15N2O7P/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(19-8)5-18-20(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,11,13,14)(H2,15,16,17)/p-3/t7-,8+/m0/s1 C10H12N2O7P -3 Marvin 26.1 7 2026-09-22 +CPD-18527 InChIKey WVNRRNJFRREKAR-JGVFFNPUSA-K Marvin 26.1 7 2026-09-22 +CPD-18528 SMILE CC1=CN([C@H]2CC[C@@H](CO)O2)C(=O)N=C1[O-] C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18528 InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/p-1/t7-,8+/m0/s1 C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18528 InChIKey XKKCQTLDIPIRQD-JGVFFNPUSA-M Marvin 26.1 7 2026-09-22 +CPD-18529 SMILE CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-18529 InChI InChI=1S/C14H24O12/c1-4(16)23-3-6-7(17)8(18)11(21)14(25-6)26-12-5(2-15)24-13(22)10(20)9(12)19/h5-15,17-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-18529 InChIKey IJVLHLCOMOKFHH-DURRTVQMSA-N Marvin 26.1 7 2026-09-22 +CPD-18530 SMILE CSC1SCC2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)C1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C2=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18530 InChI InChI=1S/C51H64N12O12S2/c1-25(2)38-49(72)74-22-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(6)46(69)63(10)40-48(71)62(9)39(26(3)4)50(73)75-23-35(58-41(64)33-20-52-29-16-12-14-18-31(29)56-33)43(66)54-27(5)45(68)60(7)37(47(70)61(38)8)24-77-51(40)76-11/h12-21,25-28,35-40,51H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65)/p-3/t27-,28-,35+,36+,37?,38-,39-,40?,51?/m0/s1 C51H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18530 InChIKey AUJXLBOHYWTPFV-RQLJINDISA-K Marvin 26.1 7 2026-09-22 +CPD-18532 SMILE Nc1ccccc1C(=O)[C@H](O)[C@H]([NH3+])C([O-])=O C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18532 InChI InChI=1S/C10H12N2O4/c11-6-4-2-1-3-5(6)8(13)9(14)7(12)10(15)16/h1-4,7,9,14H,11-12H2,(H,15,16)/t7-,9+/m0/s1 C10H12N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18532 InChIKey MEMLLRTVGBILJW-IONNQARKSA-N Marvin 26.1 7 2026-09-22 +CPD-18533 SMILE Oc1cc2ccccc2nc1C([O-])=O C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18533 InChI InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18533 InChIKey WHKZBVQIMVUGIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18534 SMILE [O-]C(=O)c1cnc2ccccc2n1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18534 InChI InChI=1S/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/p-1 C9H5N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18534 InChIKey UPUZGXILYFKSGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18536 SMILE OC1=C(Nc2ccccc2C1=O)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18536 InChI InChI=1S/C10H7NO4/c12-8-5-3-1-2-4-6(5)11-7(9(8)13)10(14)15/h1-4,13H,(H,11,12)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-18536 InChIKey KOPSWXCGBMDQDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18537 SMILE Nc1ccccc1N[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C10H10N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18537 InChI InChI=1S/C10H12N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7-8,12-13H,11H2,(H,14,15)(H,16,17)/p-2/t7-,8+/m0/s1 C10H10N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18537 InChIKey OQWVUTOBHZSTIG-JGVFFNPUSA-L Marvin 26.1 7 2026-09-22 +CPD-18538 SMILE [NH3+][C@@H]([C@@H](O)c1c[nH]c2ccccc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18538 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-18538 InChIKey ITFHGBKXKUVKBW-UWVGGRQHSA-N Marvin 26.1 7 2026-09-22 +CPD-18539 SMILE [NH3+][C@@H]([C@@H](O)C(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-18539 InChI InChI=1S/C11H12N2O5/c12-8(11(17)18)10(16)9(15)6-3-1-2-4-7(6)13-5-14/h1-5,8,10,16H,12H2,(H,13,14)(H,17,18)/t8-,10+/m0/s1 C11H12N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-18539 InChIKey GADDUKLGJYJXSL-WCBMZHEXSA-N Marvin 26.1 7 2026-09-22 +CPD-18540 SMILE CSC[C@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc3ccccc3cc1O)C(=O)N(C)[C@H](CSC)C(=O)SC[C@H](NC(=O)c1nc3ccccc3cc1O)C([O-])=NCC(=O)N2C C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-22 +CPD-18540 InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-2/t29-,30-,31+,32+,33+,34+/m0/s1 C48H54N10O12S6 -2 Marvin 26.1 7 2026-09-22 +CPD-18540 InChIKey UPGGKUQISSWRJJ-XLTUSUNSSA-L Marvin 26.1 7 2026-09-22 +CPD-18541 SMILE CC(C)[C@@H]1N(C)C(=O)[C@H]2CSSC[C@@H](N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc3ccccc3n1)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](N=C([O-])c1cnc3ccccc3n1)C([O-])=N[C@@H](C)C(=O)N2C C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18541 InChI InChI=1S/C50H62N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38-24-76-75-23-37(47(69)61(39)9)59(7)45(67)27(5)54-44(66)36(22-74-50(72)40(26(3)4)62(10)48(38)70)58-42(64)34-20-52-30-16-12-14-18-32(30)56-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H59N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18541 InChIKey GULVULFEAVZHHC-SZZROTLHSA-K Marvin 26.1 7 2026-09-22 +CPD-18542 SMILE CS[C@@H]1SC[C@@H]2N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)[C@H]1N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1O C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-22 +CPD-18542 InChI InChI=1S/C53H62N10O14S2/c1-25-20-52(25)50(74)76-22-34(59-44(69)39-37(65)19-30-15-11-13-17-32(30)57-39)42(67)55-28(4)46(71)61(6)40-48(73)63(8)53(21-26(53)2)51(75)77-23-33(58-43(68)38-36(64)18-29-14-10-12-16-31(29)56-38)41(66)54-27(3)45(70)60(5)35(47(72)62(52)7)24-79-49(40)78-9/h10-19,25-28,33-35,40,49,64-65H,20-24H2,1-9H3,(H,54,66)(H,55,67)(H,58,68)(H,59,69)/p-2/t25-,26-,27-,28-,33+,34+,35-,40+,49+,52-,53-/m0/s1 C53H60N10O14S2 -2 Marvin 26.1 7 2026-09-22 +CPD-18542 InChIKey HBQDLHJADJTNRK-LIXMYSHJSA-L Marvin 26.1 7 2026-09-22 +CPD-18544 SMILE Nc1ccccc1C(=O)[C@@H](O)C(=O)C([O-])=O C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18544 InChI InChI=1S/C10H9NO5/c11-6-4-2-1-3-5(6)7(12)8(13)9(14)10(15)16/h1-4,8,13H,11H2,(H,15,16)/p-1/t8-/m1/s1 C10H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-18544 InChIKey PCVZOUHDIANFHY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +CPD-18545 SMILE Nc1ccccc1N[C@H](C([O-])=O)C(=O)C([O-])=O C10H8N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18545 InChI InChI=1S/C10H10N2O5/c11-5-3-1-2-4-6(5)12-7(9(14)15)8(13)10(16)17/h1-4,7,12H,11H2,(H,14,15)(H,16,17)/p-2/t7-/m0/s1 C10H8N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18545 InChIKey BXFXMCOBZOIJKC-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +CPD-18546 SMILE Nc1ccccc1NCC(=O)C([O-])=O C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18546 InChI InChI=1S/C9H10N2O3/c10-6-3-1-2-4-7(6)11-5-8(12)9(13)14/h1-4,11H,5,10H2,(H,13,14)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18546 InChIKey PMZXRQOQGVQMFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18547 SMILE [O-]C(=O)C1=Nc2ccccc2NC1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18547 InChI InChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2,(H,12,13)/p-1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18547 InChIKey BSADSAHKXJFJFY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18548 SMILE C[C@@H]([C@H]([NH3+])C([O-])=N[C@@H]([C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=O)[C@H](O)c1ccc(O)cn1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-22 +CPD-18548 InChI InChI=1S/C20H25N5O10/c1-7(13(28)9-3-2-8(26)6-22-9)11(21)17(31)24-12(19(32)33)16-14(29)15(30)18(35-16)25-5-4-10(27)23-20(25)34/h2-7,11-16,18,26,28-30H,21H2,1H3,(H,24,31)(H,32,33)(H,23,27,34)/p-2/t7-,11-,12-,13-,14-,15+,16+,18+/m0/s1 C20H23N5O10 -2 Marvin 26.1 7 2026-09-22 +CPD-18548 InChIKey WWJFFVUVFNBJTN-VHDFTHOZSA-L Marvin 26.1 7 2026-09-22 +CPD-18549 SMILE CC(C)[C@@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CS)N(C)C(=O)[C@H](C)N=C([O-])[C@@H](COC1=O)N=C(O)c1cnc2ccccc2n1)N=C([O-])c1cnc2ccccc2n1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18549 InChI InChI=1S/C50H64N12O12S2/c1-25(2)39-49(71)73-21-35(57-41(63)33-19-51-29-15-11-13-17-31(29)55-33)43(65)53-28(6)46(68)60(8)38(24-76)48(70)62(10)40(26(3)4)50(72)74-22-36(58-42(64)34-20-52-30-16-12-14-18-32(30)56-34)44(66)54-27(5)45(67)59(7)37(23-75)47(69)61(39)9/h11-20,25-28,35-40,75-76H,21-24H2,1-10H3,(H,53,65)(H,54,66)(H,57,63)(H,58,64)/p-3/t27-,28-,35+,36+,37+,38+,39-,40-/m0/s1 C50H61N12O12S2 -3 Marvin 26.1 7 2026-09-22 +CPD-18549 InChIKey QYMSXAXODPEORA-SZZROTLHSA-K Marvin 26.1 7 2026-09-22 +CPD-18550 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cnc3ccccc3n2)[C@@H](O)[C@H]1O C19H18N7O8P 0 Marvin 26.1 7 2026-09-22 +CPD-18550 InChI InChI=1S/C19H18N7O8P/c20-16-13-17(23-7-22-16)26(8-24-13)18-15(28)14(27)12(33-18)6-32-35(30,31)34-19(29)11-5-21-9-3-1-2-4-10(9)25-11/h1-5,7-8,12,14-15,18,27-28H,6H2,(H,30,31)(H2,20,22,23)/t12-,14-,15-,18-/m1/s1 C19H18N7O8P 0 Marvin 26.1 7 2026-09-22 +CPD-18550 InChIKey VMJWEICPCDRXQL-SCFUHWHPSA-N Marvin 26.1 7 2026-09-22 +CPD-18552 SMILE [O-]C(=O)C1=NC2C=CSC2C=C1 C8H6NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-18552 InChI InChI=1S/C8H7NO2S/c10-8(11)6-1-2-7-5(9-6)3-4-12-7/h1-5,7H,(H,10,11)/p-1 C8H6NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-18552 InChIKey SPUVZMLGQHMUSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18553 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(C)\CC\C=C(C)\CC[C@@H]21 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18553 InChI InChI=1S/C25H40/c1-18(2)21-13-17-25(6)22(21)14-16-24(5)15-12-20(4)9-7-8-19(3)10-11-23(24)25/h8,12,21-23H,1,7,9-11,13-17H2,2-6H3/b19-8+,20-12+/t21-,22-,23-,24+,25-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +CPD-18553 InChIKey JFQLHYSXZPELNV-LNYIGJDBSA-N Marvin 26.1 7 2026-09-22 +CPD-18554 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(CO)\CC\C=C(C)\CC[C@@H]21 C25H40O 0 Marvin 26.1 7 2026-09-22 +CPD-18554 InChI InChI=1S/C25H40O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,21-23,26H,1,6,8-10,12-17H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H40O 0 Marvin 26.1 7 2026-09-22 +CPD-18554 InChIKey LMGXWBXLQIDGJE-GXMWUZMMSA-N Marvin 26.1 7 2026-09-22 +CPD-18555 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C=O C25H38O 0 Marvin 26.1 7 2026-09-22 +CPD-18555 InChI InChI=1S/C25H38O/c1-18(2)21-12-16-25(5)22(21)13-15-24(4)14-11-20(17-26)8-6-7-19(3)9-10-23(24)25/h7,11,17,21-23H,1,6,8-10,12-16H2,2-5H3/b19-7+,20-11-/t21-,22-,23-,24+,25-/m1/s1 C25H38O 0 Marvin 26.1 7 2026-09-22 +CPD-18555 InChIKey LMNFYMYCUVJKKK-GXMWUZMMSA-N Marvin 26.1 7 2026-09-22 +CPD-18556 SMILE CC(=C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@]1(C)C\C=C(\CC\C=C(C)\CC[C@@H]21)C([O-])=O C25H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18556 InChI InChI=1S/C25H38O2/c1-17(2)20-12-16-25(5)21(20)13-15-24(4)14-11-19(23(26)27)8-6-7-18(3)9-10-22(24)25/h7,11,20-22H,1,6,8-10,12-16H2,2-5H3,(H,26,27)/p-1/b18-7+,19-11-/t20-,21-,22-,24+,25-/m1/s1 C25H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18556 InChIKey FSKFLBQJBSQQKA-DMZCBJAKSA-M Marvin 26.1 7 2026-09-22 +CPD-18558 SMILE CSC[C@H]1N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC(=O)[C@@H](CSC)N(C)C(=O)[C@@H](CS)N(C)C(=O)CN=C([O-])[C@H](CSC1=O)NC(=O)c1nc2ccccc2cc1O)NC(=O)c1nc2ccccc2cc1[O-] C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-22 +CPD-18558 InChI InChI=1S/C48H58N10O12S6/c1-55-31(19-71)45(67)57(3)33(23-73-5)47(69)75-22-30(54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)42(64)50-18-38(62)56(2)32(20-72)46(68)58(4)34(24-74-6)48(70)76-21-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60,71-72H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/p-3/t29-,30-,31+,32+,33+,34+/m0/s1 C48H55N10O12S6 -3 Marvin 26.1 7 2026-09-22 +CPD-18558 InChIKey ZHCCHTJVOZJYMH-XLTUSUNSSA-K Marvin 26.1 7 2026-09-22 +CPD-18559 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2nc3ccccc3cc2[O-])[C@@H](O)[C@H]1O C20H18N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18559 InChI InChI=1S/C20H19N6O9P/c21-17-14-18(23-7-22-17)26(8-24-14)19-16(29)15(28)12(34-19)6-33-36(31,32)35-20(30)13-11(27)5-9-3-1-2-4-10(9)25-13/h1-5,7-8,12,15-16,19,27-29H,6H2,(H,31,32)(H2,21,22,23)/p-1/t12-,15-,16-,19-/m1/s1 C20H18N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18559 InChIKey IINMNZBGBQCPID-BGIGGGFGSA-M Marvin 26.1 7 2026-09-22 +CPD-18560 SMILE CN1[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2[O-])C([O-])=NCC(=O)N(C)[C@H](CS)C(=O)N(C)[C@H](CS)C(=O)SC[C@H](NC(=O)c2nc3ccccc3cc2O)C([O-])=NCC1=O C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-22 +CPD-18560 InChI InChI=1S/C46H54N10O12S6/c1-53-29(17-69)43(65)55(3)31(19-71)45(67)73-22-28(52-42(64)38-34(58)14-24-10-6-8-12-26(24)50-38)40(62)48-16-36(60)54(2)30(18-70)44(66)56(4)32(20-72)46(68)74-21-27(39(61)47-15-35(53)59)51-41(63)37-33(57)13-23-9-5-7-11-25(23)49-37/h5-14,27-32,57-58,69-72H,15-22H2,1-4H3,(H,47,61)(H,48,62)(H,51,63)(H,52,64)/p-3/t27-,28-,29+,30+,31+,32+/m0/s1 C46H51N10O12S6 -3 Marvin 26.1 7 2026-09-22 +CPD-18560 InChIKey UKJDQKDOBHAZPZ-VQKSECAYSA-K Marvin 26.1 7 2026-09-22 +CPD-18561 SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18561 InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-18561 InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18562 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H52O12 0 Marvin 26.1 7 2026-09-22 +CPD-18562 InChI InChI=1S/C28H52O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(31)39-26-24(35)22(33)19(17-30)38-28(26)40-27-25(36)23(34)21(32)18(16-29)37-27/h18-19,21-30,32-36H,2-17H2,1H3/t18-,19-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1 C28H52O12 0 Marvin 26.1 7 2026-09-22 +CPD-18562 InChIKey GLYYYZAOVVFGDK-FJUFGMPQSA-N Marvin 26.1 7 2026-09-22 +CPD-18563 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C([O-])=O C27H51O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18563 InChI InChI=1S/C27H52O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h23-25H,5-22H2,1-4H3,(H,28,29)/p-1/b26-23+/t24-,25-/m0/s1 C27H51O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18563 InChIKey SJZUAPDAKBPNQS-JSMKFMQKSA-M Marvin 26.1 7 2026-09-22 +CPD-18564 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18564 InChI InChI=1S/C48H86N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(2)28-35(3)29-36(4)47(60)76-27-26-50-38(56)24-25-51-45(59)42(58)48(5,6)31-69-75(66,67)72-74(64,65)68-30-37-41(71-73(61,62)63)40(57)46(70-37)55-33-54-39-43(49)52-32-53-44(39)55/h29,32-35,37,40-42,46,57-58H,7-28,30-31H2,1-6H3,(H,50,56)(H,51,59)(H,64,65)(H,66,67)(H2,49,52,53)(H2,61,62,63)/p-5/b36-29+/t34-,35-,37+,40+,41+,42-,46+/m0/s1 C48H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18564 InChIKey WZHGNXKRUDLHOX-DUPGOJFYSA-I Marvin 26.1 7 2026-09-22 +CPD-18565 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)CCCCCCCCCCCCCC[*] C53H96O13R2 0 Marvin 26.1 7 2026-09-22 +CPD-18567 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H]2OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@H](OC(=O)CCCCCCCCCCCCCC[*])[C@@H](OC(=O)C(\C)=C\[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCCC[*])[C@@H]1O C131H237O16R5 0 Marvin 26.1 7 2026-09-22 +CPD-18568 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C29H57O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18568 InChI InChI=1S/C29H58O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(2)24-27(3)25-28(4)29(30)31/h26-28H,5-25H2,1-4H3,(H,30,31)/p-1/t26-,27-,28-/m0/s1 C29H57O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18568 InChIKey SZBIWBPFMWQSAU-KCHLEUMXSA-M Marvin 26.1 7 2026-09-22 +CPD-18569 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C30H59O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18569 InChI InChI=1S/C30H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)23-27(3)24-28(4)25-29(5)30(31)32/h26-29H,6-25H2,1-5H3,(H,31,32)/p-1/t26-,27-,28-,29-/m1/s1 C30H59O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18569 InChIKey WHWKFYHCPWFJGC-CXDXLJMYSA-M Marvin 26.1 7 2026-09-22 +CPD-18570 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C32H63O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18570 InChI InChI=1S/C32H64O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)25-29(3)26-30(4)27-31(5)32(33)34/h28-31H,6-27H2,1-5H3,(H,33,34)/p-1/t28-,29-,30-,31-/m1/s1 C32H63O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18570 InChIKey QFTGBKLLECAONU-OMRVPHBLSA-M Marvin 26.1 7 2026-09-22 +CPD-18571 SMILE CCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18571 InChI InChI=1S/C50H92N7O17P3S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(2)30-37(3)31-38(4)49(62)78-29-28-52-40(58)26-27-53-47(61)44(60)50(5,6)33-71-77(68,69)74-76(66,67)70-32-39-43(73-75(63,64)65)42(59)48(72-39)57-35-56-41-45(51)54-34-55-46(41)57/h34-39,42-44,48,59-60H,7-33H2,1-6H3,(H,52,58)(H,53,61)(H,66,67)(H,68,69)(H2,51,54,55)(H2,63,64,65)/p-5/t36-,37-,38-,39+,42+,43+,44-,48+/m0/s1 C50H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18571 InChIKey KWGSDKMGXNJFMR-PWHGEVOMSA-I Marvin 26.1 7 2026-09-22 +CPD-18572 SMILE CCCCCCCCCCCCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18572 InChI InChI=1S/C19H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h2-18H2,1H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18572 InChIKey ISYWECDDZWTKFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18573 SMILE CCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18573 InChI InChI=1S/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-5/t29-,33-,34-,35+,39-/m1/s1 C40H67N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18573 InChIKey YUJZGRUJMWKAJF-ZOUGCNRJSA-I Marvin 26.1 7 2026-09-22 +CPD-18574 SMILE COc1cc(O)cc(c1)-c1ccccc1 C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-18574 InChI InChI=1S/C13H12O2/c1-15-13-8-11(7-12(14)9-13)10-5-3-2-4-6-10/h2-9,14H,1H3 C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-18574 InChIKey MFGGGJCBWVBPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18575 SMILE COc1cc(cc(O)c1O)-c1ccccc1 C13H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-18575 InChI InChI=1S/C13H12O3/c1-16-12-8-10(7-11(14)13(12)15)9-5-3-2-4-6-9/h2-8,14-15H,1H3 C13H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-18575 InChIKey CDSGSEYGSWGVOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18576 SMILE CCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18576 InChI InChI=1S/C51H94N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(2)29-37(3)30-38(4)31-39(5)50(63)79-28-27-53-41(59)25-26-54-48(62)45(61)51(6,7)33-72-78(69,70)75-77(67,68)71-32-40-44(74-76(64,65)66)43(60)49(73-40)58-35-57-42-46(52)55-34-56-47(42)58/h34-40,43-45,49,60-61H,8-33H2,1-7H3,(H,53,59)(H,54,62)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t36-,37-,38-,39-,40-,43-,44-,45+,49-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18576 InChIKey XDTYJHCXTLRSAO-NLRWLONQSA-I Marvin 26.1 7 2026-09-22 +CPD-18577 SMILE CCCCCCCCCCCCCCCCCCCC[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18577 InChI InChI=1S/C53H98N7O17P3S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-38(2)31-39(3)32-40(4)33-41(5)52(65)81-30-29-55-43(61)27-28-56-50(64)47(63)53(6,7)35-74-80(71,72)77-79(69,70)73-34-42-46(76-78(66,67)68)45(62)51(75-42)60-37-59-44-48(54)57-36-58-49(44)60/h36-42,45-47,51,62-63H,8-35H2,1-7H3,(H,55,61)(H,56,64)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t38-,39-,40-,41-,42-,45-,46-,47+,51-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18577 InChIKey IRQFBHFINSFTGC-TUYCVSMVSA-I Marvin 26.1 7 2026-09-22 +CPD-18578 SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C35H64O4 0 Marvin 26.1 7 2026-09-22 +CPD-18578 InChI InChI=1S/C35H64O4/c1-4-35(39-3)30(2)21-19-20-24-34(38)29-33(37)23-18-16-14-12-10-8-6-5-7-9-11-13-15-17-22-31-25-27-32(36)28-26-31/h25-28,30,33-38H,4-24,29H2,1-3H3/t30-,33+,34+,35+/m0/s1 C35H64O4 0 Marvin 26.1 7 2026-09-22 +CPD-18578 InChIKey VWBMBYMZZRYHTK-XWISBFJWSA-N Marvin 26.1 7 2026-09-22 +CPD-18579 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1)OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C101H181O18R6 0 Marvin 26.1 7 2026-09-22 +CPD-18580 SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC C32H66O3 0 Marvin 26.1 7 2026-09-22 +CPD-18580 InChI InChI=1S/C32H66O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(33)28-31(34)27-24-23-25-29(3)32(6-2)35-4/h29-34H,5-28H2,1-4H3/t29-,30+,31+,32+/m0/s1 C32H66O3 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C27H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-25(3)23-26(4)27(28)29/h12-13,23-25H,5-11,14-22H2,1-4H3,(H,28,29)/p-1/b13-12-,26-23+/t24-,25-/m0/s1 C27H49O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18584 InChIKey KPNSOKYZIINHDY-HPSLZBFOSA-M Marvin 26.1 7 2026-09-22 +CPD-18585 SMILE CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C37H73O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18585 InChI InChI=1S/C37H74O2/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30(2)24-31(3)25-32(4)26-33(5)27-34(6)28-35(7)29-36(8)37(38)39/h30-36H,9-29H2,1-8H3,(H,38,39)/p-1/t30-,31-,32-,33-,34-,35-,36-/m0/s1 C37H73O2 -1 Marvin 26.1 7 2026-09-22 +CPD-18585 InChIKey UAJVWJCTKBKSGZ-QJCLFNHPSA-M Marvin 26.1 7 2026-09-22 +CPD-18586 SMILE CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18586 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OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C14H20O13R2 0 Marvin 26.1 7 2026-09-22 +CPD-18602 SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COC([*])=O)[C@@H](O)[C@H](OC([*])=O)[C@H]2OC([*])=O)[C@H](OC([*])=O)[C@@H](O)[C@@H]1OC([*])=O C17H17O16R5 0 Marvin 26.1 7 2026-09-22 +CPD-18603 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C38H76O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18603 InChI InChI=1S/C38H77O9P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-45-48(43,44)47-38-37(42)36(41)35(40)34(28-39)46-38/h29-42H,7-28H2,1-6H3,(H,43,44)/p-1/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1 C38H76O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18603 InChIKey BWDAWKXFHWFXEQ-ICHHDKBFSA-M Marvin 26.1 7 2026-09-22 +CPD-18604 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C32H65O4P -2 Marvin 26.1 7 2026-09-22 +CPD-18604 InChI InChI=1S/C32H67O4P/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-36-37(33,34)35/h28-32H,7-27H2,1-6H3,(H2,33,34,35)/p-2/t28-,29-,30-,31-,32-/m0/s1 C32H65O4P -2 Marvin 26.1 7 2026-09-22 +CPD-18604 InChIKey WLNOCCJMGSEDAT-XDIGFQIYSA-L Marvin 26.1 7 2026-09-22 +CPD-18605 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO C32H66O 0 Marvin 26.1 7 2026-09-22 +CPD-18605 InChI InChI=1S/C32H66O/c1-7-8-9-10-11-17-28(2)18-12-19-29(3)20-13-21-30(4)22-14-23-31(5)24-15-25-32(6)26-16-27-33/h28-33H,7-27H2,1-6H3/t28-,29-,30-,31-,32-/m0/s1 C32H66O 0 Marvin 26.1 7 2026-09-22 +CPD-18605 InChIKey DCMRHNLNXHZWIX-XDIGFQIYSA-N Marvin 26.1 7 2026-09-22 +CPD-18606 SMILE CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCSCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18606 InChI InChI=1S/C53H100N7O16P3S/c1-9-10-11-12-13-19-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-32-80-33-31-55-44(61)29-30-56-51(64)48(63)53(7,8)35-73-79(70,71)76-78(68,69)72-34-43-47(75-77(65,66)67)46(62)52(74-43)60-37-59-45-49(54)57-36-58-50(45)60/h36-43,46-48,52,62-63H,9-35H2,1-8H3,(H,55,61)(H,56,64)(H,68,69)(H,70,71)(H2,54,57,58)(H2,65,66,67)/p-5/t38-,39-,40-,41-,42-,43+,46+,47+,48-,52+/m0/s1 C53H95N7O16P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18606 InChIKey XEQRLCPNMYHQRE-LSJFIEPISA-I Marvin 26.1 7 2026-09-22 +CPD-18607 SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H71O9PR -1 Marvin 26.1 7 2026-09-22 +CPD-18608 SMILE CCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C36H72O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18608 InChI InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/p-1/t27-,28-,29-,30-,31-,32+,33+,34-,35-,36+/m0/s1 C36H72O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18608 InChIKey VRRCSSDFDKJMMB-MMDAAWKASA-M Marvin 26.1 7 2026-09-22 +CPD-18609 SMILE CCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C37H74O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18609 InChI InChI=1S/C37H75O9P/c1-7-8-9-10-16-28(2)17-11-18-29(3)19-12-20-30(4)21-13-22-31(5)23-14-24-32(6)25-15-26-44-47(42,43)46-37-36(41)35(40)34(39)33(27-38)45-37/h28-41H,7-27H2,1-6H3,(H,42,43)/p-1/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37+/m0/s1 C37H74O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18609 InChIKey UEKNJOPNIRUJDK-AGFMWDODSA-M Marvin 26.1 7 2026-09-22 +CPD-1861 SMILE ON=C([S-])Cc1c[nH]c2ccccc12 C10H9N2OS -1 Marvin 26.1 7 2026-09-22 +CPD-1861 InChI InChI=1S/C10H10N2OS/c13-12-10(14)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11,13H,5H2,(H,12,14)/p-1 C10H9N2OS -1 Marvin 26.1 7 2026-09-22 +CPD-1861 InChIKey NPTAQBFHUNRJAR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18610 SMILE CCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C39H78O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18610 InChI InChI=1S/C39H79O9P/c1-7-8-9-10-11-12-18-30(2)19-13-20-31(3)21-14-22-32(4)23-15-24-33(5)25-16-26-34(6)27-17-28-46-49(44,45)48-39-38(43)37(42)36(41)35(29-40)47-39/h30-43H,7-29H2,1-6H3,(H,44,45)/p-1/t30-,31-,32-,33-,34-,35+,36+,37-,38-,39+/m0/s1 C39H78O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18610 InChIKey PAXRZAOQQDPEPJ-MKOUXDNLSA-M Marvin 26.1 7 2026-09-22 +CPD-18611 SMILE CCCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C40H80O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18611 InChI InChI=1S/C40H81O9P/c1-7-8-9-10-11-12-13-19-31(2)20-14-21-32(3)22-15-23-33(4)24-16-25-34(5)26-17-27-35(6)28-18-29-47-50(45,46)49-40-39(44)38(43)37(42)36(30-41)48-40/h31-44H,7-30H2,1-6H3,(H,45,46)/p-1/t31-,32-,33-,34-,35-,36+,37+,38-,39-,40+/m0/s1 C40H80O9P -1 Marvin 26.1 7 2026-09-22 +CPD-18611 InChIKey LXDJRQFFCIMYRI-WRJVRHADSA-M Marvin 26.1 7 2026-09-22 +CPD-18612 SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@H](C[C@@H](CCCCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])OC(=O)[C@H](C)C[C@H](C)C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*] C75H142O5R6 0 Marvin 26.1 7 2026-09-22 +CPD-18613 SMILE CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC(C)C(O)CC C31H64O3 0 Marvin 26.1 7 2026-09-22 +CPD-18613 InChI InChI=1S/C31H64O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(32)27-30(33)26-23-22-24-28(3)31(34)5-2/h28-34H,4-27H2,1-3H3 C31H64O3 0 Marvin 26.1 7 2026-09-22 +CPD-18613 InChIKey USCKBWYPQYRTMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18614 SMILE 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InChI=1S/C30H46O15/c1-13-18(31)22(44-30-26(38-7)24(36-5)21(35-4)15(3)42-30)20(33)28(40-13)45-23-19(32)14(2)41-29(25(23)37-6)43-17-11-9-16(10-12-17)27(34)39-8/h9-15,18-26,28-33H,1-8H3/t13-,14-,15-,18-,19-,20+,21+,22+,23+,24+,25+,26-,28-,29-,30-/m0/s1 C30H46O15 0 Marvin 26.1 7 2026-09-22 +CPD-18619 InChIKey YMXBUWJSZJTWMA-XXBDVHNYSA-N Marvin 26.1 7 2026-09-22 +CPD-1862 SMILE OC[C@H]1O[C@@H](S\C(Cc2c[nH]c3ccccc23)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C16H20N2O6S 0 Marvin 26.1 7 2026-09-22 +CPD-1862 InChI InChI=1S/C16H20N2O6S/c19-7-11-13(20)14(21)15(22)16(24-11)25-12(18-23)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-23H,5,7H2/b18-12-/t11-,13-,14+,15-,16+/m1/s1 C16H20N2O6S 0 Marvin 26.1 7 2026-09-22 +CPD-1862 InChIKey CWNIQCOMWQROPA-PIAXYHQTSA-N Marvin 26.1 7 2026-09-22 +CPD-18621 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2ccc(O)cc2)[C@@H](O)[C@H]1O C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD-18621 InChI InChI=1S/C17H18N5O9P/c18-14-11-15(20-6-19-14)22(7-21-11)16-13(25)12(24)10(30-16)5-29-32(27,28)31-17(26)8-1-3-9(23)4-2-8/h1-4,6-7,10,12-13,16,23-25H,5H2,(H,27,28)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1 C17H18N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD-18621 InChIKey DMJCKNFAONBFQI-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +CPD-18623 SMILE Oc1ccc(CCCCCCCCCCCCCCCCC([O-])=O)cc1 C23H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18623 InChI InChI=1S/C23H38O3/c24-22-19-17-21(18-20-22)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-23(25)26/h17-20,24H,1-16H2,(H,25,26)/p-1 C23H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18623 InChIKey KGNHPHVILCBASG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18624 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCc2ccc(O)cc2)[C@@H](O)[C@H]1O C33H50N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD-18624 InChI 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InChI=1S/C20H33NO13/c22-3-6-1-8(13(27)16(30)11(6)25)21-9-2-7(4-23)12(26)19(14(9)28)34-20-18(32)17(31)15(29)10(5-24)33-20/h1-2,8-32H,3-5H2/t8-,9-,10+,11+,12+,13-,14-,15+,16-,17-,18+,19-,20-/m0/s1 C20H33NO13 0 Marvin 26.1 7 2026-09-22 +CPD-18792 InChIKey BQUDPJQDCONIAM-BODIBILESA-N Marvin 26.1 7 2026-09-22 +CPD-18794 SMILE O[C@H]1C=C(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C7H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18794 InChI InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,4-11H,2H2,(H2,12,13,14)/p-2/t4-,5+,6-,7-/m0/s1 C7H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-18794 InChIKey MRLBLQJGXWLBBK-VZFHVOOUSA-L Marvin 26.1 7 2026-09-22 +CPD-18795 SMILE OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-18795 InChI InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1 C7H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-18795 InChIKey PJPGMULJEYSZBS-VZFHVOOUSA-N Marvin 26.1 7 2026-09-22 +CPD-18796 SMILE 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C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18798 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-21,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18798 InChIKey WMUMZOAFCDOTRW-OVEHVULHSA-M Marvin 26.1 7 2026-09-22 +CPD-18799 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +CPD-18799 InChI InChI=1S/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +CPD-18799 InChIKey BHTRKEVKTKCXOH-LBSADWJPSA-L Marvin 26.1 7 2026-09-22 +CPD-188 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C55H90O 0 Marvin 26.1 7 2026-09-22 +CPD-188 InChI InChI=1S/C55H90O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,43,56H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H90O 0 Marvin 26.1 7 2026-09-22 +CPD-188 InChIKey TXKJNHBRVLCYFX-RDQGWRCRSA-N Marvin 26.1 7 2026-09-22 +CPD-18800 SMILE C[C@H](CCC([O-])=NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +CPD-18800 InChI InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/p-2/t15-,16-,17-,18+,19+,20+,22+,23+,24-,25-,26-/m1/s1 C26H43NO7S -2 Marvin 26.1 7 2026-09-22 +CPD-18800 InChIKey XSOLDPYUICCHJX-UZUDEGBHSA-L Marvin 26.1 7 2026-09-22 +CPD-18804 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C74H114N14O41R2 -4 Marvin 26.1 7 2026-09-22 +CPD-18805 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H58N7O21R -2 Marvin 26.1 7 2026-09-22 +CPD-18806 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N7O20R -2 Marvin 26.1 7 2026-09-22 +CPD-18807 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C129H203N14O47P2R -6 Marvin 26.1 7 2026-09-22 +CPD-18808 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-22 +CPD-18808 InChI InChI=1S/C92H151N7O27P2/c1-57(2)29-18-30-58(3)31-19-32-59(4)33-20-34-60(5)35-21-36-61(6)37-22-38-62(7)39-23-40-63(8)41-24-42-64(9)43-25-44-65(10)45-26-46-66(11)47-27-48-67(12)53-54-120-127(116,117)126-128(118,119)125-92-80(97-72(17)103)84(83(77(56-101)123-92)124-91-79(96-71(16)102)82(106)81(105)76(55-100)122-91)121-70(15)86(108)94-68(13)85(107)99-75(90(114)115)51-52-78(104)98-74(50-28-49-73(93)89(112)113)87(109)95-69(14)88(110)111/h29,31,33,35,37,39,41,43,45,47,53,68-70,73-77,79-84,91-92,100-101,105-106H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-56,93H2,1-17H3,(H,94,108)(H,95,109)(H,96,102)(H,97,103)(H,98,104)(H,99,107)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-10/b58-31+,59-33+,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-,67-53-/t68-,69+,70+,73+,74-,75+,76+,77+,79+,80+,81+,82+,83+,84+,91-,92+/m0/s1 C92H141N7O27P2 -10 Marvin 26.1 7 2026-09-22 +CPD-18808 InChIKey ZJUCBLJPWMJPPP-FBTIMHPGSA-D Marvin 26.1 7 2026-09-22 +CPD-18809 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O)C([O-])=O C36H54N7O20R -2 Marvin 26.1 7 2026-09-22 +CPD-1881 SMILE [O-]S(=O)(=O)ON=C([S-])Cc1c[nH]c2ccccc12 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-1881 InChI InChI=1S/C10H10N2O4S2/c13-18(14,15)16-12-10(17)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,17)(H,13,14,15)/p-2 C10H8N2O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-1881 InChIKey IDPCCZAHFVRMNJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18811 SMILE CC(C)[C@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-18811 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-18811 InChIKey OGLDWXZKYODSOB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-18812 SMILE CC(C)[C@@H]1CC=C(C)C=C1 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-18812 InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m0/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-18812 InChIKey OGLDWXZKYODSOB-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-18813 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-18813 InChI InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1 C27H46O3 0 Marvin 26.1 7 2026-09-22 +CPD-18813 InChIKey ZNCHPOYZMVVJCK-LIZWOPGQSA-N Marvin 26.1 7 2026-09-22 +CPD-18815 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC(=O)[C@@H]([NH3+])CCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC C44H88N2O11P 1 Marvin 26.1 7 2026-09-22 +CPD-18815 InChI InChI=1S/C44H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(48)53-37-40(57-43(49)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-56-58(51,52)55-36-39(47)35-54-44(50)41(46)31-29-30-34-45/h39-41,47H,3-38,45-46H2,1-2H3,(H,51,52)/p+1/t39-,40+,41-/m0/s1 C44H88N2O11P 1 Marvin 26.1 7 2026-09-22 +CPD-18815 InChIKey IKYFVWXVCARWQS-HMVVSKLPSA-O Marvin 26.1 7 2026-09-22 +CPD-18816 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C41H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-18816 InChI InChI=1S/C41H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-42,45-47H,3-33H2,1-2H3/t34-,35-,38-,39+,40-,41+/m1/s1 C41H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-18816 InChIKey DFUALJIUMYYHRG-JUDHQOGESA-N Marvin 26.1 7 2026-09-22 +CPD-18817 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC C47H88O15 0 Marvin 26.1 7 2026-09-22 +CPD-18817 InChI InChI=1S/C47H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(50)57-33-35(59-39(51)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-47-45(43(55)41(53)37(32-49)61-47)62-46-44(56)42(54)40(52)36(31-48)60-46/h35-37,40-49,52-56H,3-34H2,1-2H3/t35-,36-,37-,40-,41-,42+,43+,44-,45-,46-,47+/m1/s1 C47H88O15 0 Marvin 26.1 7 2026-09-22 +CPD-18817 InChIKey OYTDNTCWNTUTNP-RYJALDHCSA-N Marvin 26.1 7 2026-09-22 +CPD-18819 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18819 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18819 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-I Marvin 26.1 7 2026-09-22 +CPD-18820 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18820 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18820 InChIKey WTSQHJYZDLRRNB-WZRVWTAJSA-I Marvin 26.1 7 2026-09-22 +CPD-18821 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18821 InChI InChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h7-8,20,23-25,28-32,36-38,42,56-57H,6,9-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18821 InChIKey IQGCDPWHEHJEGO-ABDXREKHSA-I Marvin 26.1 7 2026-09-22 +CPD-18823 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18823 InChI InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18823 InChIKey URZYEVFFDFMJGU-BEVXJUHISA-I Marvin 26.1 7 2026-09-22 +CPD-18825 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18825 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18825 InChIKey KNVADAPHVNKTEP-CIGXQKLNSA-M Marvin 26.1 7 2026-09-22 +CPD-18826 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18826 InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18826 InChIKey RUDATBOHQWOJDD-JGFDLHJZSA-M Marvin 26.1 7 2026-09-22 +CPD-18830 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18830 InChI InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15+,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18830 InChIKey KNVADAPHVNKTEP-AQHAYLOVSA-M Marvin 26.1 7 2026-09-22 +CPD-18831 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18831 InChI InChI=1S/C45H72N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-25,27-31,34,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H67N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18831 InChIKey DDGZATCAACOBPH-NAUAOZFASA-I Marvin 26.1 7 2026-09-22 +CPD-18832 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18832 InChI InChI=1S/C45H70N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-31,34,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H65N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-18832 InChIKey WTSQHJYZDLRRNB-ALVMJZEASA-I Marvin 26.1 7 2026-09-22 +CPD-18833 SMILE CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C15H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-18833 InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-18833 InChIKey IISBACLAFKSPIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18834 SMILE CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 C16H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-18834 InChI InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 C16H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-18834 InChIKey HTVITOHKHWFJKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18835 SMILE Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F C15H10F6O2 0 Marvin 26.1 7 2026-09-22 +CPD-18835 InChI InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H C15H10F6O2 0 Marvin 26.1 7 2026-09-22 +CPD-18835 InChIKey ZFVMWEVVKGLCIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18836 SMILE CC(O)(Cc1ccc(O)cc1)c1ccc(O)cc1 C15H16O3 0 Marvin 26.1 7 2026-09-22 +CPD-18836 InChI InChI=1S/C15H16O3/c1-15(18,12-4-8-14(17)9-5-12)10-11-2-6-13(16)7-3-11/h2-9,16-18H,10H2,1H3 C15H16O3 0 Marvin 26.1 7 2026-09-22 +CPD-18836 InChIKey ODPHPWGPPAECAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18837 SMILE C\C(=C/c1ccc(O)cc1)c1ccc(O)cc1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-18837 InChI InChI=1S/C15H14O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-10,16-17H,1H3/b11-10+ C15H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-18837 InChIKey PMNXCGMIMVLCRP-ZHACJKMWSA-N Marvin 26.1 7 2026-09-22 +CPD-18840 SMILE CCC1:C(C):C2:C:C3:C(C(C)=O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)C(C(=O)OC)C2=O):[N]:17)[N]:4:3 C35H33MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18841 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C33H31MgN4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18842 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C34H33MgN4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18843 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CCC):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C35H35MgN4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18844 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC(C)C):C(:C:C2:C(CC):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)CC7=O):[N]:25):[N]:1~6 C36H37MgN4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-18845 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C36H39MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18846 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C35H37MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18848 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C34H35MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18849 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C33H33MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18850 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C48H58MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18851 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C:C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C49H60MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18852 SMILE CCCC1:C(C):C2:C:C3:C(C(C)O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:4:3 C50H62MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18853 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C51H64MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18854 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-18854 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-18854 InChIKey YAPXSYXFLHDPCK-ZNHPEVNCSA-N Marvin 26.1 7 2026-09-22 +CPD-18855 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\CC[C@@](C)(O)\C=C\1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-18855 InChI InChI=1S/C20H34O/c1-16(2)19-12-11-18(4)9-6-8-17(3)10-7-14-20(5,21)15-13-19/h9-10,13,15-16,19,21H,6-8,11-12,14H2,1-5H3/b15-13+,17-10+,18-9+/t19-,20-/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-18855 InChIKey YAPXSYXFLHDPCK-NANKYBSHSA-N Marvin 26.1 7 2026-09-22 +CPD-18856 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-18856 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20+/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-18856 InChIKey RIVKDDXPCFBMOV-PZSVDHCGSA-N Marvin 26.1 7 2026-09-22 +CPD-18857 SMILE CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-18857 InChI InChI=1S/C20H34O2/c1-15(2)18-10-9-16(3)7-6-8-17(4)13-19(21)14-20(5,22)12-11-18/h7,11-13,15,18-19,21-22H,6,8-10,14H2,1-5H3/b12-11+,16-7+,17-13+/t18-,19+,20-/m1/s1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-18857 InChIKey RIVKDDXPCFBMOV-PTDQARIVSA-N Marvin 26.1 7 2026-09-22 +CPD-18858 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H35MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18859 SMILE CCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H60MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18860 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C35H37MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18861 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H39MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18862 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18863 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C):C(CC):C:8:C:C:1:[N]:37)CC2=O C50H62MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18864 SMILE CCCC1:C(C):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H64MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18865 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C([C@@H](C)O):C7:C:C8:C(C):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H66MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18866 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C33H30MgN4O4R3 -1 Marvin 26.1 7 2026-09-22 +CPD-18867 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H32MgN4O4R3 -1 Marvin 26.1 7 2026-09-22 +CPD-18869 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(C)(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C53H68MgN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18870 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:96):C(C=O):C(CC):C:8:C:C:1:[N]:37)CC2=O C50H60MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18871 SMILE CCC1:C(C=O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C49H58MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18872 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C52H64MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18873 SMILE CCCC1:C(C=O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C51H62MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18874 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(CO):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H37MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18875 SMILE CCC1:C(CO):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H35MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18876 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(CO):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18877 SMILE CCCC1:C(CO):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H39MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18878 SMILE C\C(CC[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C)=C/CO C20H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-18878 InChI InChI=1S/C20H36O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h10,16-17,21-22H,6-9,11-14H2,1-5H3/b15-10+/t16?,17-,19+,20-/m1/s1 C20H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-18878 InChIKey LEOHDQKUMQKLMP-YHOUDPESSA-N Marvin 26.1 7 2026-09-22 +CPD-18879 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C9:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:96):C(C=O):C(CC):C:8:C:C:1:[N]:37)CC2=O C35H35MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18880 SMILE CCC1:C(C=O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H33MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18881 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H39MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18882 SMILE CCCC1:C(C=O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H37MgN4O5 -1 Marvin 26.1 7 2026-09-22 +CPD-18883 SMILE CC(=O)c1cccnc1 C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-18883 InChI InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3 C7H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-18883 InChIKey WEGYGNROSJDEIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18885 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)[O-]):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C35H32MgN4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18886 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:[N]~5:C(:C:C2:C(C):C5:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C5=O):[N]:26)/C(=C/C)[C-]1C C35H32MgN4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-18887 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)[O-]):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C35H34MgN4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18888 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H69MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18889 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H67MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18890 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H65MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-18892 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H72MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18893 SMILE CC(C)CCC[C@@H](C)CCC\C(C)=C\CC\C(C)=C\CO C20H38O 0 Marvin 26.1 7 2026-09-22 +CPD-18893 InChI InChI=1S/C20H38O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h13,15,17-18,21H,6-12,14,16H2,1-5H3/b19-13+,20-15+/t18-/m1/s1 C20H38O 0 Marvin 26.1 7 2026-09-22 +CPD-18893 InChIKey KSVSPBBYPAVMBR-DXPCXQIRSA-N Marvin 26.1 7 2026-09-22 +CPD-18894 SMILE C=C[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H72MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18895 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18896 SMILE CCC1:C(C):C2:C:C3:C(C=O):C(C):C4:C:C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C(C(=O)OC)C2=O):[N]:17)[N]:4:3 C54H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18897 SMILE C=CC1:C(C=O):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18898 SMILE C=CC1:C(C=O):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-18899 SMILE *OC(=O)CC[C@@H]1C2:C3:C4:C(:C(C):C5:C:C6:C(CC):C(C):C7:C:C8:C(C=C):C(C):C9:C:C(:[N]:2->[Mg](<-[N]:7:6)([N]:9:8)[N]:5:4)[C@H]1C)C(=O)C3C(=O)OC C35H33MgN4O5R 0 Marvin 26.1 7 2026-09-22 +CPD-189 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OC2(C[C@H](O)[C@@H](NC([*])=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H]1O C19H26N4O16PR -2 Marvin 26.1 7 2026-09-22 +CPD-18900 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H70MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18901 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-18901 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-18901 InChIKey MRVYFOANPDTYBY-CNWJWELYSA-F Marvin 26.1 7 2026-09-22 +CPD-18902 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-18902 InChI InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3-,4-,5+,6+/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-18902 InChIKey MMWCIQZXVOZEGG-LKPKBOIGSA-H Marvin 26.1 7 2026-09-22 +CPD-18903 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1OP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18903 InChI InChI=1S/C6H14O12P2/c7-1-2(8)6(18-20(14,15)16)4(10)3(9)5(1)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5-,6+ C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18903 InChIKey PELZSPZCXGTUMR-QWBQGLJISA-J Marvin 26.1 7 2026-09-22 +CPD-18905 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C55H70MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-18906 SMILE NC(C[C@H]([NH2+][*])C([*])=O)O[Mo]1([O-])(=O)(SC[C@H](N[*])C([*])=O)SC2=C(S1)C1=NC3=C(N[C@@H]1O[C@@H]2COP([O-])([O-])=O)N=C(N)NC3=O C17H20MoN8O11PR4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-18908 SMILE Cc1ccc(C(=O)C[C@H]([NH3+])C([O-])=O)c(N)c1O C11H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-18908 InChI InChI=1S/C11H14N2O4/c1-5-2-3-6(9(13)10(5)15)8(14)4-7(12)11(16)17/h2-3,7,15H,4,12-13H2,1H3,(H,16,17)/t7-/m0/s1 C11H14N2O4 0 Marvin 26.1 7 2026-09-22 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OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-18913 InChI InChI=1S/C18H32O16/c19-1-4-8(23)11(26)14(16(29)30-4)33-18-15(12(27)9(24)6(3-21)32-18)34-17-13(28)10(25)7(22)5(2-20)31-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13+,14+,15+,16?,17+,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-18913 InChIKey UQBIAGWOJDEOMN-WHFFQBEVSA-N Marvin 26.1 7 2026-09-22 +CPD-18914 SMILE [O-]C(=O)CNCC[NH+](CC([O-])=O)CC([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18914 InChI InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-18914 InChIKey OUDSFQBUEBFSPS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18915 SMILE [O-]C(=O)CNCC[NH2+]CC([O-])=O C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18915 InChI InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)/p-1 C6H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-18915 InChIKey IFQUWYZCAGRUJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-18916 SMILE [O-]C(=O)CN(CC[NH+](CC([O-])=O)CC([O-])=O)CC[NH+](CC([O-])=O)CC([O-])=O C14H20N3O10 -3 Marvin 26.1 7 2026-09-22 +CPD-18916 InChI InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-3 C14H20N3O10 -3 Marvin 26.1 7 2026-09-22 +CPD-18916 InChIKey QPCDCPDFJACHGM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-18918 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-18918 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-18918 InChIKey NXVBEBMQKUAPPU-XCMWOKOZSA-L Marvin 26.1 7 2026-09-22 +CPD-18919 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18919 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-18919 InChIKey SCFVSUDUNSGQKA-XMNZDZCHSA-J Marvin 26.1 7 2026-09-22 +CPD-18920 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18920 InChI InChI=1S/C75H125NO20P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-89-97(85,86)96-98(87,88)95-74-67(76-62(14)79)71(69(83)66(49-78)91-74)93-75-72(70(84)68(82)65(48-77)92-75)94-73-64(81)47-63(80)61(13)90-73/h25,27,29,31,33,35,37,39,41,43,45,61,63-75,77-78,80-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,76,79)(H,85,86)(H,87,88)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63-,64-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-18920 InChIKey QHVXMEIKVUFKBR-YMIPJOMJSA-K Marvin 26.1 7 2026-09-22 +CPD-18923 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-18923 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-18923 InChIKey LUWKGSHFDJJDAJ-LOVVWNRFSA-N Marvin 26.1 7 2026-09-22 +CPD-18924 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-18924 InChI InChI=1S/C19H26O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h9,13-15,17,22H,3-8,10H2,1-2H3/t13-,14-,15-,17-,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-18924 InChIKey JVRABWKGNATXPC-HQRJMKCBSA-N Marvin 26.1 7 2026-09-22 +CPD-18925 SMILE C[C@@H]1CC(=O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-18925 InChI InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-18925 InChIKey WTOYNNBCKUYIKC-JMSVASOKSA-N Marvin 26.1 7 2026-09-22 +CPD-18926 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-18926 InChI InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1 C19H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-18926 InChIKey RZRPTBIGEANTGU-IRIMSJTPSA-N Marvin 26.1 7 2026-09-22 +CPD-18928 SMILE CC1=C(CCC([O-])=O)C(=O)N=C1[O-] C8H7NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-18928 InChI InChI=1S/C8H9NO4/c1-4-5(2-3-6(10)11)8(13)9-7(4)12/h2-3H2,1H3,(H,10,11)(H,9,12,13)/p-2 C8H7NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-18928 InChIKey ZAFOEDODWZIXMO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-18929 SMILE CC1=C(CCC([O-])=O)C([O-])=N\C1=C/c1[nH]c(\C=C2/N=C([O-])C(C=C)=C2C)c(C=C)c1C C24H22N3O4 -3 Marvin 26.1 7 2026-09-22 +CPD-18929 InChI InChI=1S/C24H25N3O4/c1-6-15-12(3)18(10-19-14(5)17(24(31)27-19)8-9-22(28)29)25-21(15)11-20-13(4)16(7-2)23(30)26-20/h6-7,10-11,25H,1-2,8-9H2,3-5H3,(H,26,30)(H,27,31)(H,28,29)/p-3/b19-10-,20-11- C24H22N3O4 -3 Marvin 26.1 7 2026-09-22 +CPD-18929 InChIKey UGHFLNCLMPTZEQ-PZRYXVKFSA-K Marvin 26.1 7 2026-09-22 +CPD-18931 SMILE CCOC(=O)[C@H](O)CC(C)C C8H16O3 0 Marvin 26.1 7 2026-09-22 +CPD-18931 InChI InChI=1S/C8H16O3/c1-4-11-8(10)7(9)5-6(2)3/h6-7,9H,4-5H2,1-3H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-22 +CPD-18931 InChIKey QRHOWVDPHIXNEN-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +CPD-18932 SMILE [O-]C(=O)C\C(=C\P([O-])=O)C([O-])=O C5H4O6P -3 Marvin 26.1 7 2026-09-22 +CPD-18932 InChI InChI=1S/C5H7O6P/c6-4(7)1-3(5(8)9)2-12(10)11/h2,12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3/b3-2- C5H4O6P -3 Marvin 26.1 7 2026-09-22 +CPD-18932 InChIKey UMYBWZRTMKDYRF-IHWYPQMZSA-K Marvin 26.1 7 2026-09-22 +CPD-18933 SMILE C[C@@H](C1OC(=N)NC1=O)c1c[nH]c2ccccc12 C13H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18933 InChI InChI=1S/C13H13N3O2/c1-7(11-12(17)16-13(14)18-11)9-6-15-10-5-3-2-4-8(9)10/h2-7,11,15H,1H3,(H2,14,16,17)/t7-,11?/m1/s1 C13H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-18933 InChIKey JMQXZRUQJGJVSC-DKSCNQEISA-N Marvin 26.1 7 2026-09-22 +CPD-18934 SMILE C[C@@H]([C@H](O)C([O-])=O)c1c[nH]c2ccccc12 C12H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18934 InChI InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)/p-1/t7-,11+/m1/s1 C12H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-18934 InChIKey NUFXPJOTSOMKFZ-HQJQHLMTSA-M Marvin 26.1 7 2026-09-22 +CPD-18935 SMILE NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-18935 InChI InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h1,3-4H,2,7H2,(H,11,12)(H4,8,9,10)/p+1/b3-1+/t4-/m0/s1 C6H13N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-18935 InChIKey FVSQXMGZDMFDEJ-REJIZHKJSA-O Marvin 26.1 7 2026-09-22 +CPD-18937 SMILE C[C@@H]([C@H](O)C([O-])=NC(=[NH2+])N\C=C\C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H23N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-18937 InChI InChI=1S/C18H23N5O4/c1-10(12-9-22-14-7-3-2-5-11(12)14)15(24)16(25)23-18(20)21-8-4-6-13(19)17(26)27/h2-5,7-10,13,15,22,24H,6,19H2,1H3,(H,26,27)(H3,20,21,23,25)/b8-4+/t10-,13+,15+/m1/s1 C18H23N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-18937 InChIKey XIEXSAVJORFUFN-UMVKEKTISA-N Marvin 26.1 7 2026-09-22 +CPD-18938 SMILE [NH3+][C@@H](CCC=[NH2+])C([O-])=O C5H11N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-18938 InChI InChI=1S/C5H10N2O2/c6-3-1-2-4(7)5(8)9/h3-4,6H,1-2,7H2,(H,8,9)/p+1/t4-/m0/s1 C5H11N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-18938 InChIKey DIKLYCVDFLTLOP-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +CPD-18940 SMILE C[C@@H](C1O\C(NC1=O)=N/C=C/C[C@H]([NH3+])C([O-])=O)c1c[nH]c2ccccc12 C18H20N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18940 InChI InChI=1S/C18H20N4O4/c1-10(12-9-21-14-7-3-2-5-11(12)14)15-16(23)22-18(26-15)20-8-4-6-13(19)17(24)25/h2-5,7-10,13,15,21H,6,19H2,1H3,(H,24,25)(H,20,22,23)/b8-4+/t10-,13+,15?/m1/s1 C18H20N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-18940 InChIKey GGLQZFFIKIHKDX-TWDAYZHJSA-N Marvin 26.1 7 2026-09-22 +CPD-18941 SMILE CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC C17H26ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18941 InChI InChI=1S/C17H26ClNO2/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3/h8-10H,4-7,11-13H2,1-3H3 C17H26ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18941 InChIKey HKPHPIREJKHECO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18942 SMILE Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18942 InChI InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-18942 InChIKey NLZUEZXRPGMBCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18943 SMILE CCc1cccc(CC)c1N(C)C(=O)CCl C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18943 InChI InChI=1S/C13H18ClNO/c1-4-10-7-6-8-11(5-2)13(10)15(3)12(16)9-14/h6-8H,4-5,9H2,1-3H3 C13H18ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18943 InChIKey COXKRNKDNQYHRO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18945 SMILE CCc1cccc(CC)c1[NH+]=C([O-])CCl C12H16ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18945 InChI InChI=1S/C12H16ClNO/c1-3-9-6-5-7-10(4-2)12(9)14-11(15)8-13/h5-7H,3-4,8H2,1-2H3,(H,14,15) C12H16ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18945 InChIKey LBJVHMAYBNQJBK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18946 SMILE CCc1cccc(CC)c1N C10H15N 0 Marvin 26.1 7 2026-09-22 +CPD-18946 InChI InChI=1S/C10H15N/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4,11H2,1-2H3 C10H15N 0 Marvin 26.1 7 2026-09-22 +CPD-18946 InChIKey FOYHNROGBXVLLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18948 SMILE CCc1cccc(CC)c1N(COC)C(=O)CCl C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18948 InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18948 InChIKey XCSGPAVHZFQHGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18949 SMILE CCc1cccc(C)c1N(C(C)COC)C(=O)CCl C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18949 InChI InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 C15H22ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18949 InChIKey WVQBLGZPHOPPFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18950 SMILE CCOCN(C(=O)CCl)c1c(C)cccc1CC C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18950 InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 C14H20ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18950 InChIKey VTNQPKFIQCLBDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18951 SMILE CCCOCCN(C(=O)CCl)c1c(C)cccc1CC C16H24ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18951 InChI InChI=1S/C16H24ClNO2/c1-4-10-20-11-9-18(15(19)12-17)16-13(3)7-6-8-14(16)5-2/h6-8H,4-5,9-12H2,1-3H3 C16H24ClNO2 0 Marvin 26.1 7 2026-09-22 +CPD-18951 InChIKey GMDBXHNSCSJZLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +CPD-18955 InChIKey ZROZUVJQGAITPU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18956 SMILE CCCCOC=O C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18956 InChI InChI=1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3 C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-18956 InChIKey NMJJFJNHVMGPGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18957 SMILE CCCOC=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18957 InChI InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-18957 InChIKey KFNNIILCVOLYIR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18958 SMILE CCOC=O C3H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-18958 InChI InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3 C3H6O2 0 Marvin 26.1 7 2026-09-22 +CPD-18958 InChIKey WBJINCZRORDGAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18959 SMILE COC=O C2H4O2 0 Marvin 26.1 7 2026-09-22 +CPD-18959 InChI InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3 C2H4O2 0 Marvin 26.1 7 2026-09-22 +CPD-18959 InChIKey TZIHFWKZFHZASV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18960 SMILE CCc1cccc(C)c1[NH+]=C([O-])CCl C11H14ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18960 InChI InChI=1S/C11H14ClNO/c1-3-9-6-4-5-8(2)11(9)13-10(14)7-12/h4-6H,3,7H2,1-2H3,(H,13,14) C11H14ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-18960 InChIKey SMINYPCTNJDYGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-18961 SMILE COc1cc(\C=C\CO)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18961 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18961 InChIKey KUSXBOZNRPQEON-LNFBDUAVSA-N Marvin 26.1 7 2026-09-22 +CPD-18962 SMILE COc1cc(\C=C\C=O)cc2[C@H](CO)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18962 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+/t15-,19+/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18962 InChIKey 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InChI=1S/C20H18O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,21H,1-2H3,(H,22,23)(H,24,25)/p-2/b6-3+/t17-,18+/m0/s1 C20H16O8 -2 Marvin 26.1 7 2026-09-22 +CPD-18965 InChIKey JTHPLBUVRLOJBB-KCILRPRFSA-L Marvin 26.1 7 2026-09-22 +CPD-18966 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18966 InChI InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+ C20H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-18966 InChIKey KUSXBOZNRPQEON-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +CPD-18967 SMILE COc1cc(\C=C\C=O)cc2C(CO)C(Oc12)c1ccc(O)c(OC)c1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18967 InChI InChI=1S/C20H20O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-10,15,19,22-23H,11H2,1-2H3/b4-3+ C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-18967 InChIKey GWCSSLSMGCFIFR-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 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C36H62O15 0 Marvin 26.1 7 2026-09-22 +CPD-19123 InChI InChI=1S/C36H62O15/c1-7-9-10-11-12-13-14-15-16-17-27(41)48-33-29(43)25(19-37)50-36(33,21-39)51-35-32(45-24(6)40)31(49-34(44)23(5)8-2)30(26(20-38)46-35)47-28(42)18-22(3)4/h22-23,25-26,29-33,35,37-39,43H,7-21H2,1-6H3/t23?,25-,26-,29-,30-,31+,32-,33+,35-,36+/m1/s1 C36H62O15 0 Marvin 26.1 7 2026-09-22 +CPD-19123 InChIKey IOLOYIOKSKTZEJ-JBZCSEOXSA-N Marvin 26.1 7 2026-09-22 +CPD-19124 SMILE CCC(C)C(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@@H]2OC(=O)CC(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C32H54O15 0 Marvin 26.1 7 2026-09-22 +CPD-19124 InChI InChI=1S/C32H54O15/c1-9-19(8)30(40)45-28-26(39)31(42-20(13-33)27(28)43-23(36)11-17(4)5)47-32(15-34)29(44-24(37)12-18(6)7)25(38)21(46-32)14-41-22(35)10-16(2)3/h16-21,25-29,31,33-34,38-39H,9-15H2,1-8H3/t19?,20-,21-,25-,26-,27-,28-,29+,31-,32+/m1/s1 C32H54O15 0 Marvin 26.1 7 2026-09-22 +CPD-19124 InChIKey ARDBGAXJBHFKTL-QXNFOFCISA-N Marvin 26.1 7 2026-09-22 +CPD-19125 SMILE [NH3+]CCOP([O-])(=O)OC[C@@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +CPD-19125 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m1/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +CPD-19125 InChIKey UQDJGEHQDNVPGU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-19126 SMILE NC(=[NH2+])NCCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +CPD-19126 InChI InChI=1S/C6H15N4O6P/c7-4(5(11)12)3-16-17(13,14)15-2-1-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1 C6H15N4O6P 0 Marvin 26.1 7 2026-09-22 +CPD-19126 InChIKey GSDBGCKBBJVPNC-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-19128 SMILE [Fe+3].CC1=CC(=O)N(O)CCCC([NH3+])C(=O)OCCC(C)=CC(=O)N(O)CCCC([NH3+])C(=O)OCC\C(C)=C/C(=O)N(O)CCCC(N)C(=O)OCC1 C33H56FeN6O12 5 Marvin 26.1 7 2026-09-22 +CPD-19128 InChI InChI=1S/C33H54N6O12.Fe/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22;/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3;/q;+3/p+2/b22-19-,23-21-,24-20-; C33H56FeN6O12 5 Marvin 26.1 7 2026-09-22 +CPD-19128 InChIKey RPYRPYOFJKIBBH-BBXZRSJSSA-P Marvin 26.1 7 2026-09-22 +CPD-19129 SMILE C[N+]1(C)CCOC(O)(C1)c1ccc(cc1)-c1ccc(cc1)C1(O)C[N+](C)(C)CCO1 C24H34N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-19129 InChI InChI=1S/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2 C24H34N2O4 2 Marvin 26.1 7 2026-09-22 +CPD-19129 InChIKey JIWUESGGKYLPPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-1913 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-1913 InChI InChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b5-4-,10-8-,11-9-,17-14+/t19-/m0/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-1913 InChIKey JSFATNQSLKRBCI-VAEKSGALSA-M Marvin 26.1 7 2026-09-22 +CPD-19130 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)O[C@H](CO)[C@H]1OC(=O)CC(C)C C31H54O14 0 Marvin 26.1 7 2026-09-22 +CPD-19130 InChI InChI=1S/C31H54O14/c1-5-6-7-8-9-10-11-12-13-14-23(36)42-28-26(39)30(41-22(17-33)27(28)43-24(37)15-19(2)3)45-31(18-34)29(40-20(4)35)25(38)21(16-32)44-31/h19,21-22,25-30,32-34,38-39H,5-18H2,1-4H3/t21-,22-,25-,26-,27-,28-,29+,30-,31+/m1/s1 C31H54O14 0 Marvin 26.1 7 2026-09-22 +CPD-19130 InChIKey ZAOQZIXHXYWKEC-WQWWKYESSA-N Marvin 26.1 7 2026-09-22 +CPD-19131 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)C)O[C@H](CO)[C@H]1OC(=O)CC(C)C C33H58O14 0 Marvin 26.1 7 2026-09-22 +CPD-19131 InChI InChI=1S/C33H58O14/c1-6-7-8-9-10-11-12-13-14-15-24(37)43-29-27(40)32(42-23(18-35)28(29)44-25(38)16-20(2)3)47-33(19-36)30(45-31(41)21(4)5)26(39)22(17-34)46-33/h20-23,26-30,32,34-36,39-40H,6-19H2,1-5H3/t22-,23-,26-,27-,28-,29-,30+,32-,33+/m1/s1 C33H58O14 0 Marvin 26.1 7 2026-09-22 +CPD-19131 InChIKey BBEFLKRIFVIFJA-JLHPCIOUSA-N Marvin 26.1 7 2026-09-22 +CPD-19132 SMILE CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C(C)CC)O[C@H](CO)[C@H]1OC(=O)CC(C)C C34H60O14 0 Marvin 26.1 7 2026-09-22 +CPD-19132 InChI InChI=1S/C34H60O14/c1-6-8-9-10-11-12-13-14-15-16-25(38)44-30-28(41)33(43-24(19-36)29(30)45-26(39)17-21(3)4)48-34(20-37)31(27(40)23(18-35)47-34)46-32(42)22(5)7-2/h21-24,27-31,33,35-37,40-41H,6-20H2,1-5H3/t22?,23-,24-,27-,28-,29-,30-,31+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-22 +CPD-19132 InChIKey DSXMYNCNZGDREU-YUOBEJEYSA-N Marvin 26.1 7 2026-09-22 +CPD-19133 SMILE OCC(=O)[C@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19133 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19133 InChIKey WUVPHPUDYOVMOE-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +CPD-19134 SMILE OCC(=O)[C@@H](O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19134 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h4-5,7H,1-2H2,(H2,8,9,10)/p-2/t4-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19134 InChIKey WUVPHPUDYOVMOE-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +CPD-19135 SMILE OC[C@@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19135 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19135 InChIKey TZCZUVPSFJZERP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +CPD-19136 SMILE OC[C@H](O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19136 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19136 InChIKey TZCZUVPSFJZERP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +CPD-19138 SMILE OC[C@@H](O)[C@@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19138 InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m1/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19138 InChIKey QRDCEYBRRFPBMZ-DMTCNVIQSA-L Marvin 26.1 7 2026-09-22 +CPD-19144 SMILE CCCCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19144 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,24-26,30-32,36,47-48H,4-10,13-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19144 InChIKey MJWMOLDKMBISOB-YDGGZUKGSA-I Marvin 26.1 7 2026-09-22 +CPD-19147 SMILE CCCCCC\C=C/CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19147 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19147 InChIKey JPIHVKICKVPFFY-TWAFKMGKSA-I Marvin 26.1 7 2026-09-22 +CPD-19148 SMILE CCCCCC\C=C/CCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19148 InChI InChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,20-22,26-28,32,43-44H,4-8,11-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19148 InChIKey RCVJZGBRLGUTKT-CGGPSVLLSA-I Marvin 26.1 7 2026-09-22 +CPD-19150 SMILE CCCCCC\C=C/C\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19150 InChI InChI=1S/C33H54N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h9-10,12-13,20-22,26-28,32,43-44H,4-8,11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/b10-9-,13-12+/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19150 InChIKey ZSJRXHRCABOSNC-SHJPOGNXSA-I Marvin 26.1 7 2026-09-22 +CPD-19151 SMILE CCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19151 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-22,26-28,32,41,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t21-,22+,26+,27+,28-,32+/m0/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19151 InChIKey AYORDFMYYBNSBO-QCCSJADRSA-I Marvin 26.1 7 2026-09-22 +CPD-19153 SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19153 InChI InChI=1S/C33H54N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h9-10,19-20,22,26-28,32,44-45H,4-8,11-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/b10-9-/t22-,26-,27-,28+,32-/m1/s1 C33H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19153 InChIKey VKLHSLOWDWGVGP-CGGPSVLLSA-I Marvin 26.1 7 2026-09-22 +CPD-19154 SMILE CCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19154 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-24,28-30,34,43,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19154 InChIKey WGCARZJTIJIWSL-JCJYIPITSA-I Marvin 26.1 7 2026-09-22 +CPD-19155 SMILE CCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19155 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-26,30-32,36,45,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19155 InChIKey ZIRSQPAPHGZDIL-VSCXGISKSA-I Marvin 26.1 7 2026-09-22 +CPD-19157 SMILE CCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19157 InChI InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h9-10,21-22,24,28-30,34,46-47H,4-8,11-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b10-9-/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19157 InChIKey BEPLLRGJVXAEJI-TWAFKMGKSA-I Marvin 26.1 7 2026-09-22 +CPD-19158 SMILE CCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19158 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h9-10,23-24,26,30-32,36,48-49H,4-8,11-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b10-9-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19158 InChIKey JDNARGYWMLYADA-MDMKAECGSA-I Marvin 26.1 7 2026-09-22 +CPD-19159 SMILE CCCCCC\C=C/CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19159 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-28,32-34,38,47,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19159 InChIKey SCDXBWNPJAGEEK-KBOAXVDLSA-I Marvin 26.1 7 2026-09-22 +CPD-19160 SMILE CCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19160 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h9-10,25-26,28,32-34,38,50-51H,4-8,11-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b10-9-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19160 InChIKey OUROWZUTGFHRJE-SAIINBSPSA-I Marvin 26.1 7 2026-09-22 +CPD-19161 SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19161 InChI InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,14-15,22-24,28-30,34,45-46H,4-8,11-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b10-9-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19161 InChIKey MWKSUVQQMPJTPP-DTPVMWFYSA-I Marvin 26.1 7 2026-09-22 +CPD-19162 SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19162 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,16-17,24-26,30-32,36,47-48H,4-8,11-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19162 InChIKey BEQWCBBSKHMRCA-HENMZMGOSA-I Marvin 26.1 7 2026-09-22 +CPD-19163 SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19163 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19163 InChIKey OPMPWWFMNYWBGF-PKYBCSRXSA-I Marvin 26.1 7 2026-09-22 +CPD-19167 SMILE CCCCCCCC\C=C/CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19167 InChI InChI=1S/C37H62N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-24,26,30-32,36,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19167 InChIKey BUCIFQOXNYHEOO-YDGGZUKGSA-I Marvin 26.1 7 2026-09-22 +CPD-19168 SMILE CCCCCCCC\C=C/CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19168 InChI InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h11-12,23-26,30-32,36,45,48-49H,4-10,13-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/b12-11-/t25-,26+,30+,31+,32-,36+/m0/s1 C37H59N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19168 InChIKey KZLHPKRIEDLQGG-SQUPIXLDSA-I Marvin 26.1 7 2026-09-22 +CPD-19169 SMILE CCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19169 InChI InChI=1S/C39H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-26,28,32-34,38,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19169 InChIKey AVEYYKDEKGJVBU-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +CPD-19170 SMILE CCCCCCCC\C=C/CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19170 InChI InChI=1S/C37H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h11-12,16-17,24-26,30-32,36,47-48H,4-10,13-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b12-11-,17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19170 InChIKey YQARRKBGBKPBCX-DVZFGLDUSA-I Marvin 26.1 7 2026-09-22 +CPD-19171 SMILE CCCCCCCC\C=C/CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19171 InChI InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1 C39H63N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19171 InChIKey LHAYYTCFPMUQNR-DFXYPYGHSA-I Marvin 26.1 7 2026-09-22 +CPD-19172 SMILE CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19172 InChI InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,18-19,26-28,32-34,38,49-50H,4-10,13-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-,19-18+/t28-,32-,33-,34+,38-/m1/s1 C39H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19172 InChIKey REOYMONHGHULEY-PPSVNWDXSA-I Marvin 26.1 7 2026-09-22 +CPD-19175 SMILE C\C(=C/CO)\C=C\[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-19175 InChI InChI=1S/C20H34O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h7-8,10,16-17,21-22H,6,9,11-14H2,1-5H3/b8-7+,15-10+/t16-,17+,19-,20+/m0/s1 C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-19175 InChIKey AFWRJOYNLMVZQO-GMFATLNBSA-N Marvin 26.1 7 2026-09-22 +CPD-19177 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(=O)CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19177 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19177 InChIKey AODYJUNLDJOADV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-22 +CPD-19178 SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP([O-])([O-])=O)N1C(O)=CC([O-])=NC1=O C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19178 InChI InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/p-3/t3-,6-,7+,8+/m0/s1 C9H10N2O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19178 InChIKey UDOBICLZEKUKCV-YHSFNTFWSA-K Marvin 26.1 7 2026-09-22 +CPD-19179 SMILE O[C@H]1[C@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@]1(O)[C@H]1NC3=C(NC(=[NH2+])N=C3O)N21 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD-19179 InChI InChI=1S/C10H16N5O14P3/c11-9-13-5-3(6(17)14-9)12-8-10(18)2(27-7(4(10)16)15(5)8)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,4,7-8,12,16,18H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-3/t2-,4+,7-,8+,10+/m1/s1 C10H13N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD-19179 InChIKey HRBCPXBJAWPPIC-FLISOKMQSA-K Marvin 26.1 7 2026-09-22 +CPD-19180 SMILE CNc1nc[nH]c2ncnc12 C6H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-19180 InChI InChI=1S/C6H7N5/c1-7-5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H2,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-19180 InChIKey CKOMXBHMKXXTNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19181 SMILE COP(=O)(O[*])O[*] CH3O4PR2 0 Marvin 26.1 7 2026-09-22 +CPD-19182 SMILE COP(=O)(O[*])O[*] CH3O4PR2 0 Marvin 26.1 7 2026-09-22 +CPD-19185 SMILE [O-]P(=O)(O[*])O[*] O4PR2 -1 Marvin 26.1 7 2026-09-22 +CPD-19186 SMILE COC1=NC(=O)N(C=C1C)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2R2 -2 Marvin 26.1 7 2026-09-22 +CPD-19187 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19187 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19187 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19188 SMILE [*]OCCOC(=O)c1ccc(cc1)C(=O)OCCOC(=O)c1ccc(cc1)C(=O)O[*] C20H16O9R2 0 Marvin 26.1 7 2026-09-22 +CPD-19189 SMILE COC(=O)c1ccc(cc1)C(=O)OC C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-19189 InChI InChI=1S/C10H10O4/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2/h3-6H,1-2H3 C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-19189 InChIKey WOZVHXUHUFLZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19191 SMILE O[C@@H]1CO[C@H](Oc2ccc(O)c(c2)C([O-])=O)[C@H](O)[C@H]1O C12H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19191 InChI InChI=1S/C12H14O8/c13-7-2-1-5(3-6(7)11(17)18)20-12-10(16)9(15)8(14)4-19-12/h1-3,8-10,12-16H,4H2,(H,17,18)/p-1/t8-,9+,10-,12-/m1/s1 C12H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19191 InChIKey OGFQCMFLQIYVSQ-DTHBNOIPSA-M Marvin 26.1 7 2026-09-22 +CPD-19192 SMILE Nc1ccc2ccccc2c1 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-19192 InChI InChI=1S/C10H9N/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-19192 InChIKey JBIJLHTVPXGSAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19193 SMILE CCCCCCCC[NH3+] C8H20N 1 Marvin 26.1 7 2026-09-22 +CPD-19193 InChI InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3/p+1 C8H20N 1 Marvin 26.1 7 2026-09-22 +CPD-19193 InChIKey IOQPZZOEVPZRBK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19194 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H40O16 0 Marvin 26.1 7 2026-09-22 +CPD-19194 InChI InChI=1S/C27H40O16/c1-3-4-11-5-6-13(14(7-11)37-2)40-27-24(43-26-23(36)20(33)18(31)15(8-28)41-26)21(34)19(32)16(42-27)10-39-25-22(35)17(30)12(29)9-38-25/h3,5-7,12,15-36H,1,4,8-10H2,2H3/t12-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25+,26+,27-/m1/s1 C27H40O16 0 Marvin 26.1 7 2026-09-22 +CPD-19194 InChIKey XYGWCKIPKQTOCL-UYLZDWGHSA-N Marvin 26.1 7 2026-09-22 +CPD-19195 SMILE COc1cc(CC=C)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-19195 InChI InChI=1S/C16H22O7/c1-3-4-9-5-6-10(11(7-9)21-2)22-16-15(20)14(19)13(18)12(8-17)23-16/h3,5-7,12-20H,1,4,8H2,2H3/t12-,13-,14+,15-,16-/m1/s1 C16H22O7 0 Marvin 26.1 7 2026-09-22 +CPD-19195 InChIKey VADSVXSGIFBZLI-IBEHDNSVSA-N Marvin 26.1 7 2026-09-22 +CPD-19196 SMILE COc1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C24H36O16 0 Marvin 26.1 7 2026-09-22 +CPD-19196 InChI InChI=1S/C24H36O16/c1-34-10-4-2-3-5-11(10)37-24-21(40-23-20(33)17(30)15(28)12(6-25)38-23)18(31)16(29)13(39-24)8-36-22-19(32)14(27)9(26)7-35-22/h2-5,9,12-33H,6-8H2,1H3/t9-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24-/m1/s1 C24H36O16 0 Marvin 26.1 7 2026-09-22 +CPD-19196 InChIKey JHUWCOQIKDJHGC-XTKNNOLBSA-N Marvin 26.1 7 2026-09-22 +CPD-19197 SMILE COC(=O)c1ccccc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C25H36O17 0 Marvin 26.1 7 2026-09-22 +CPD-19197 InChI InChI=1S/C25H36O17/c1-36-22(35)9-4-2-3-5-11(9)39-25-21(42-24-20(34)17(31)15(29)12(6-26)40-24)18(32)16(30)13(41-25)8-38-23-19(33)14(28)10(27)7-37-23/h2-5,10,12-21,23-34H,6-8H2,1H3/t10-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,23+,24+,25-/m1/s1 C25H36O17 0 Marvin 26.1 7 2026-09-22 +CPD-19197 InChIKey LXPWRTKQCKTQNJ-HJMUTKFXSA-N Marvin 26.1 7 2026-09-22 +CPD-19198 SMILE [NH3+][C@@H](CSO)C([O-])=O C3H7NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-19198 InChI InChI=1S/C3H7NO3S/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-19198 InChIKey FXIRVRPOOYSARH-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD-19199 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-19199 InChI InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9-,10-,11-,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-19199 InChIKey FYGDTMLNYKFZSV-ANKSBSNASA-N Marvin 26.1 7 2026-09-22 +CPD-19202 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=N[C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-19202 InChI InChI=1S/C33H40N8O10/c34-25(17-3-9-20(43)10-4-17)30(48)38-23(2-1-15-37-33(35)36)28(46)40-26(18-5-11-21(44)12-6-18)31(49)39-24(16-42)29(47)41-27(32(50)51)19-7-13-22(45)14-8-19/h3-14,23-27,42-45H,1-2,15-16,34H2,(H,38,48)(H,39,49)(H,40,46)(H,41,47)(H,50,51)(H4,35,36,37)/p-3/t23-,24-,25-,26+,27-/m0/s1 C33H37N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-19202 InChIKey ZHBGOAMEFNAJGS-JUCVYKANSA-K Marvin 26.1 7 2026-09-22 +CPD-19203 SMILE [NH3+][C@@H](C([O-])=N[C@@H](CO)C([O-])=N[C@H](C([O-])=O)c1ccc(O)cc1)c1ccc(O)cc1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19203 InChI InChI=1S/C19H21N3O7/c20-15(10-1-5-12(24)6-2-10)18(27)21-14(9-23)17(26)22-16(19(28)29)11-3-7-13(25)8-4-11/h1-8,14-16,23-25H,9,20H2,(H,21,27)(H,22,26)(H,28,29)/p-2/t14-,15+,16-/m0/s1 C19H19N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19203 InChIKey ZYPJZNYMRGJBEP-XHSDSOJGSA-L Marvin 26.1 7 2026-09-22 +CPD-19205 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])[C@@H]([NH3+])c1ccc(O)cc1)C([O-])=O C14H21N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-19205 InChI InChI=1S/C14H21N5O4/c15-11(8-3-5-9(20)6-4-8)12(21)19-10(13(22)23)2-1-7-18-14(16)17/h3-6,10-11,20H,1-2,7,15H2,(H,19,21)(H,22,23)(H4,16,17,18)/t10-,11-/m0/s1 C14H21N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-19205 InChIKey YGJWDZHQJBXRDU-QWRGUYRKSA-N Marvin 26.1 7 2026-09-22 +CPD-19207 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](NO)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O9 -2 Marvin 26.1 7 2026-09-22 +CPD-19207 InChI InChI=1S/C23H26N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,26,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O9 -2 Marvin 26.1 7 2026-09-22 +CPD-19207 InChIKey KEGRGCMKZOXTFH-FCGDIQPGSA-L Marvin 26.1 7 2026-09-22 +CPD-19208 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H](N(O)O)C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H24N4O10 -2 Marvin 26.1 7 2026-09-22 +CPD-19208 InChI InChI=1S/C23H26N4O10/c24-16(22(31)32)9-10-37-15-7-3-12(4-8-15)18(27(35)36)20(29)25-17-11-26(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28,35-36H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/t16-,17+,18-,19-/m1/s1 C23H24N4O10 -2 Marvin 26.1 7 2026-09-22 +CPD-19208 InChIKey RVRAGZFNIPPIHR-FCGDIQPGSA-L Marvin 26.1 7 2026-09-22 +CPD-19209 SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N\O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 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SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)C[NH2+]CC([O-])=O)O[C@@H]1COP([O-])([O-])=O C8H14NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19239 InChI InChI=1S/C8H17NO12P2/c10-5(11)1-9-3-22(14,15)21-8-7(13)6(12)4(20-8)2-19-23(16,17)18/h4,6-9,12-13H,1-3H2,(H,10,11)(H,14,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C8H14NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19239 InChIKey QNFDONCAERINNR-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +CPD-19240 SMILE C[C@@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-19240 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m0/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-19240 InChIKey OWNNFWRGXJDEEX-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +CPD-19241 SMILE C[C@H]([NH3+])P([O-])([O-])=O C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +CPD-19241 InChI InChI=1S/C2H8NO3P/c1-2(3)7(4,5)6/h2H,3H2,1H3,(H2,4,5,6)/p-1/t2-/m1/s1 C2H7NO3P -1 Marvin 26.1 7 2026-09-22 +CPD-19241 InChIKey UIQSKEDQPSEGAU-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +CPD-19242 SMILE C[C@H](N=C(C)[O-])P(O)([O-])=O C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-19242 InChI InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/p-2/t4-/m1/s1 C4H8NO4P -2 Marvin 26.1 7 2026-09-22 +CPD-19242 InChIKey OWNNFWRGXJDEEX-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +CPD-19243 SMILE CC(O)=NCCP(O)([O-])=O C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-19243 InChI InChI=1S/C4H10NO4P/c1-4(6)5-2-3-10(7,8)9/h2-3H2,1H3,(H,5,6)(H2,7,8,9)/p-1 C4H9NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-19243 InChIKey ACVGHZIZZPJLSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19244 SMILE CC(O)=NCCCP(O)([O-])=O C5H11NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-19244 InChI InChI=1S/C5H12NO4P/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H2,8,9,10)/p-1 C5H11NO4P -1 Marvin 26.1 7 2026-09-22 +CPD-19244 InChIKey MFEBGTGDWTZQCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19245 SMILE Oc1ccc(O)c2C(=O)C=CC(=O)c12 C10H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-19245 InChI InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H C10H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-19245 InChIKey RQNVIKXOOKXAJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19246 SMILE Oc1cc(O)c2cccc(O)c2c1O C10H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-19246 InChI InChI=1S/C10H8O4/c11-6-3-1-2-5-7(12)4-8(13)10(14)9(5)6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-19246 InChIKey JNLWKNHLUVQHPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19247 SMILE CC([O-])=NCC([O-])=O C4H5NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-19247 InChI InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-2 C4H5NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-19247 InChIKey OKJIRPAQVSHGFK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19248 SMILE COC(=O)\C=C(/C)CCC=C(C)C C11H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-19248 InChI InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+ C11H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-19248 InChIKey ACOBBFVLNKYODD-CSKARUKUSA-N Marvin 26.1 7 2026-09-22 +CPD-19249 SMILE CC(C)=CCC\C(C)=C/C([O-])=O C10H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19249 InChI InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/p-1/b9-7- C10H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19249 InChIKey ZHYZQXUYZJNEHD-CLFYSBASSA-M Marvin 26.1 7 2026-09-22 +CPD-19250 SMILE O=C(C#N)c1ccccc1 C8H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-19250 InChI InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H C8H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-19250 InChIKey GJQBHOAJJGIPRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19251 SMILE CC(=C)C(CC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C)C\C=C(/C)CO C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19251 InChI InChI=1S/C50H72O2/c1-39(2)49(35-31-47(11)37-51)33-29-45(9)27-17-25-43(7)23-15-21-41(5)19-13-14-20-42(6)22-16-24-44(8)26-18-28-46(10)30-34-50(40(3)4)36-32-48(12)38-52/h13-28,31-32,49-52H,1,3,29-30,33-38H2,2,4-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,41-19+,42-20+,43-23+,44-24+,45-27+,46-28+,47-31+,48-32+ C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19251 InChIKey AYPYRCXQBMEHMB-YHYHROLUSA-N Marvin 26.1 7 2026-09-22 +CPD-19252 SMILE CN(C)[C@H]1[C@@H]2C[C@@H]3[C@](C)(O)c4cccc(O)c4C(=O)[C@]3(O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19252 InChI InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/p-1/t9-,11+,14-,20+,21+,22-/m0/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19252 InChIKey FWVRSACGGAUWNP-BWOONYPSSA-M Marvin 26.1 7 2026-09-22 +CPD-19253 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@]4(C)O[C@@](O)([C@@]3(O)C(=O)c3c(O)cccc43)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H24N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-19253 InChI InChI=1S/C22H24N2O9/c1-19-8-5-4-6-10(25)12(8)16(27)21(31)11(19)7-9-14(24(2)3)15(26)13(18(23)29)17(28)20(9,30)22(21,32)33-19/h4-6,9,11,14,25-26,30-32H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,19+,20+,21-,22?/m0/s1 C22H24N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-19253 InChIKey BDCHTYUVFJJQAJ-VBHUKWEBSA-N Marvin 26.1 7 2026-09-22 +CPD-19254 SMILE C\C(CO)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO)C2(C)C)C1(C)C C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19254 InChI InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-28,33-34,45-48,51-52H,29-32,35-36H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+ C50H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19254 InChIKey FMUTWECJHLYSSS-DXAMSVBWSA-N Marvin 26.1 7 2026-09-22 +CPD-19255 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C([O-])=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19255 InChI InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/p-1/t12-,13-,14+,17+,21-,22+/m1/s1 C22H23N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19255 InChIKey IWVCMVBTMGNXQD-PXOLEDIWSA-M Marvin 26.1 7 2026-09-22 +CPD-19256 SMILE C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)C2=C([O-])c2c(O)cccc12 C22H23N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19256 InChI InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25-28,32H,1-3H3,(H2,23,31)/p-1/t7-,10+,14+,15-,17-,22-/m0/s1 C22H23N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19256 InChIKey RPRXAHFLWOCXQL-AKNGSSGZSA-M Marvin 26.1 7 2026-09-22 +CPD-19257 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C([O-])=C3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19257 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-28,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15-,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19257 InChIKey HACVRJQARVMPPW-SEYHBJAFSA-M Marvin 26.1 7 2026-09-22 +CPD-19258 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-])C(=O)c1c(O)ccc(Cl)c1[C@@]3(C)O C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19258 InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/p-1/t7-,8-,15-,21-,22-/m0/s1 C22H22ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19258 InChIKey CYDMQBQPVICBEU-XRNKAMNCSA-M Marvin 26.1 7 2026-09-22 +CPD-19259 SMILE CN(C)c1ccc(O)c2C([O-])=C3[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C23H26N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19259 InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-29,33H,7-8H2,1-4H3,(H2,24,32)/p-1/t9-,11-,17-,23-/m0/s1 C23H26N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19259 InChIKey PAYJRNZSLKFZAQ-KVUCHLLUSA-M Marvin 26.1 7 2026-09-22 +CPD-19260 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C4=O C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +CPD-19260 InChI InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1 C29H39N5O8 0 Marvin 26.1 7 2026-09-22 +CPD-19260 InChIKey FPZLLRFZJZRHSY-HJYUBDRYSA-N Marvin 26.1 7 2026-09-22 +CPD-19261 SMILE CN(C)c1cc([NH+]=C([O-])C[NH2+]C(C)(C)C)c(O)c2C(=O)[C@@]3(O)[C@H](C[C@H]4[C@H]([NH+](C)C)C([O-])=C(C(O)=N)C(=O)[C@@]4(O)C3=O)Cc12 C29H40N5O9 1 Marvin 26.1 7 2026-09-22 +CPD-19261 InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1 C29H40N5O9 1 Marvin 26.1 7 2026-09-22 +CPD-19261 InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O Marvin 26.1 7 2026-09-22 +CPD-19263 SMILE CN(C)\C(=C/Cc1c(C)c2cccc(O)c2c(O)c1C([O-])=O)\C(\O)=C\C([O-])=N C20H20N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-19263 InChI InChI=1S/C20H22N2O6/c1-10-11-5-4-6-14(23)17(11)19(26)18(20(27)28)12(10)7-8-13(22(2)3)15(24)9-16(21)25/h4-6,8-9,23-24,26H,7H2,1-3H3,(H2,21,25)(H,27,28)/p-2/b13-8-,15-9- C20H20N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-19263 InChIKey WKEULRUVMWRJLV-GBUMRVLUSA-L Marvin 26.1 7 2026-09-22 +CPD-19264 SMILE C[NH+](C)C(C1Cc2c(C)c3cccc(O)c3c(O)c2C(=O)O1)C(\O)=C\C([O-])=N C20H22N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-19264 InChI InChI=1S/C20H22N2O6/c1-9-10-5-4-6-12(23)16(10)19(26)17-11(9)7-14(28-20(17)27)18(22(2)3)13(24)8-15(21)25/h4-6,8,14,18,23-24,26H,7H2,1-3H3,(H2,21,25)/b13-8- C20H22N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-19264 InChIKey CPENHJHQWNCUHT-JYRVWZFOSA-N Marvin 26.1 7 2026-09-22 +CPD-19265 SMILE CN(C)c1cc(C[NH2+]CC(C)(C)C)c(O)c2C(=O)C3=C([O-])[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(O)=[NH2+])C4=O C29H41N4O7 1 Marvin 26.1 7 2026-09-22 +CPD-19265 InChI InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34,36-37,40H,8-9,11-12H2,1-7H3,(H2,30,39)/p+1/t13-,16-,21-,29-/m0/s1 C29H41N4O7 1 Marvin 26.1 7 2026-09-22 +CPD-19265 InChIKey JEECQCWWSTZDCK-IQZGDKDPSA-O Marvin 26.1 7 2026-09-22 +CPD-19267 SMILE C\C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC1CC=C(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2C(C)=CCC(C\C=C(/C)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)C1(C)C C62H92O12 0 Marvin 26.1 7 2026-09-22 +CPD-19267 InChI InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47?,48?,49?,50?,51-,52-,53-,54-,55+,56+,57-,58-,59-,60-/m1/s1 C62H92O12 0 Marvin 26.1 7 2026-09-22 +CPD-19267 InChIKey GLCSZLLMWUYFMF-QAMRGFJISA-N Marvin 26.1 7 2026-09-22 +CPD-19268 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)C3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19268 InChI InChI=1S/C22H22N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,13-14,17,25,27-28,32-33H,1-3H3,(H2,23,31)/p-1/t13-,14+,17+,21-,22+/m1/s1 C22H21N2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19268 InChIKey ROBBXUWFDJWPEM-VIWJHOEESA-M Marvin 26.1 7 2026-09-22 +CPD-19270 SMILE Cc1c2C[C@H]3[C@H]([NH3+])C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H18N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-19270 InChI InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9-,14-,20-/m0/s1 C20H18N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-19270 InChIKey INUFQOJZVFLXMQ-OWYOPICZSA-N Marvin 26.1 7 2026-09-22 +CPD-19271 SMILE C[NH2+][C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-19271 InChI InChI=1S/C21H20N2O7/c1-7-8-4-3-5-11(24)12(8)16(25)13-9(7)6-10-15(23-2)17(26)14(20(22)29)19(28)21(10,30)18(13)27/h3-5,10,15,23-26,30H,6H2,1-2H3,(H2,22,29)/t10-,15-,21-/m0/s1 C21H20N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-19271 InChIKey IIHPMGDKNZPGON-QYAMTVPHSA-N Marvin 26.1 7 2026-09-22 +CPD-19272 SMILE Cc1c2C[C@H]3C(=O)C([O-])=C(C(O)=N)C(=O)[C@@]3(O)C(=O)c2c(O)c2c(O)cccc12 C20H14NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-19272 InChI InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/p-1/t9-,20-/m0/s1 C20H14NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-19272 InChIKey OJQSYBOSDDVFNO-LXGOIASLSA-M Marvin 26.1 7 2026-09-22 +CPD-19273 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)cc3cc12 C20H14NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19273 InChI InChI=1S/C20H15NO6/c1-7-9-3-2-4-11(22)14(9)19(26)15-10(7)5-8-6-12(23)16(20(21)27)18(25)13(8)17(15)24/h2-6,22-26H,1H3,(H2,21,27)/p-1 C20H14NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19273 InChIKey WBDQDVXPSGTJAV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19274 SMILE Cc1c2cccc(O)c2c(O)c2c(O)c3c(O)c(C([O-])=N)c(O)c(O)c3cc12 C20H14NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-19274 InChI InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1 C20H14NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-19274 InChIKey WSYJHDYOVBGOSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19275 SMILE OC(=N)c1c(O)cc2cc3cc4cccc(O)c4c([O-])c3c(O)c2c1O C19H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19275 InChI InChI=1S/C19H13NO6/c20-19(26)15-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)16(23)13(8)17(24)14(9)18(15)25/h1-6,21-25H,(H2,20,26)/p-1 C19H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19275 InChIKey ZZAJNFHIGVVCFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19276 SMILE CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(C(C)=O)=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C23H24NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-19276 InChI InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26,28-29,31-33H,1-4H3/p-1/t14-,15-,16+,19+,22-,23-/m1/s1 C23H24NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-19276 InChIKey CXSLZLZWQICHIJ-JSILLTCQSA-M Marvin 26.1 7 2026-09-22 +CPD-19277 SMILE C[NH+](C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C22H21N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19277 InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/p-1/t10-,14-,15+,17+,22+/m1/s1 C22H21N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19277 InChIKey MHIGBKBJSQVXNH-IWVLMIASSA-M Marvin 26.1 7 2026-09-22 +CPD-19279 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@@H]3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C([O-])[C@]2(O)C(=O)C(C(O)=N)=C1[O-] C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19279 InChI InChI=1S/C21H21ClN2O8/c1-24(2)14-7-5-6-10(16(27)12-9(25)4-3-8(22)11(12)15(6)26)18(29)21(7,32)19(30)13(17(14)28)20(23)31/h3-4,6-7,14-15,25-26,28-29,32H,5H2,1-2H3,(H2,23,31)/p-1/t6-,7-,14-,15?,21-/m0/s1 C21H20ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19279 InChIKey FMTDIUIBLCQGJB-MFQDNQKASA-M Marvin 26.1 7 2026-09-22 +CPD-19285 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC(C\C=C(/C)CO)C(C)=C C45H64O 0 Marvin 26.1 7 2026-09-22 +CPD-19285 InChI InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+ C45H64O 0 Marvin 26.1 7 2026-09-22 +CPD-19285 InChIKey DVCGBQVEWVCRNX-WJDABEKTSA-N Marvin 26.1 7 2026-09-22 +CPD-19287 SMILE CO[C@]1(C)C2CC3[C@@H](CC(=O)c4ccccc4O)C(=O)\C(=C(/N)[O-])C(=O)C3(OC)C(=O)C2=C([O-])c2c(O)c(ccc12)C1C[C@@H](O)[C@H](OC(=O)C(\C)=C/C)[C@@H](C)O1 C41H43NO14 -2 Marvin 26.1 7 2026-09-22 +CPD-19287 InChI InChI=1S/C41H45NO14/c1-7-17(2)39(52)56-35-18(3)55-28(16-27(35)45)20-12-13-22-29(32(20)46)34(48)30-24(40(22,4)53-5)15-23-21(14-26(44)19-10-8-9-11-25(19)43)33(47)31(38(42)51)37(50)41(23,54-6)36(30)49/h7-13,18,21,23-24,27-28,35,43,45-46,48,51H,14-16,42H2,1-6H3/p-2/b17-7-,38-31-/t18-,21-,23?,24?,27-,28?,35-,40+,41?/m1/s1 C41H43NO14 -2 Marvin 26.1 7 2026-09-22 +CPD-19287 InChIKey ATZURDHTTPSALK-LUPAPQLLSA-L Marvin 26.1 7 2026-09-22 +CPD-19288 SMILE CCC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC([O-])=O C21H21O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19288 InChI InChI=1S/C21H22O9/c1-2-13(22)7-15(24)9-16(25)10-19(28)21-12(4-3-5-18(21)27)6-14(23)8-17(26)11-20(29)30/h3-5,27H,2,6-11H2,1H3,(H,29,30)/p-1 C21H21O9 -1 Marvin 26.1 7 2026-09-22 +CPD-19288 InChIKey FEZACAATIBBDPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19289 SMILE C[C@@H]1O[C@@H](C[C@H]([NH3+])C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19289 InChI InChI=1S/C16H25N3O13P2/c1-7-5-19(16(23)18-15(7)22)12-4-10(20)11(30-12)6-28-33(24,25)32-34(26,27)31-13-3-9(17)14(21)8(2)29-13/h5,8-13,20H,3-4,6,17H2,1-2H3,(H,24,25)(H,26,27)(H,18,22,23)/p-2/t8-,9-,10-,11+,12+,13+/m0/s1 C16H23N3O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19289 InChIKey IVWGOICUSBJICO-DVWMECQTSA-L Marvin 26.1 7 2026-09-22 +CPD-19290 SMILE C[C@@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19290 InChI InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/p-3/t8-,9-,11+,12+,13+/m0/s1 C16H19N2O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19290 InChIKey FHKRUUVTZNTHKJ-MAMCYAMTSA-K Marvin 26.1 7 2026-09-22 +CPD-19293 SMILE Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +CPD-19293 InChI InChI=1S/C15H12O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-4,12,16-17,19-21H,5H2/t12-/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +CPD-19293 InChIKey USQXPEWRYWRRJD-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-19294 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-19294 InChI InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-19294 InChIKey MJBPUQUGJNAPAZ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-19295 SMILE Oc1ccc2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-19295 InChI InChI=1S/C15H12O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-5,13,16,18-20H,6H2/t13-/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-19295 InChIKey RZPNYDYGMFMXLQ-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-19296 SMILE [O-]C(=N)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](N=C([O-])[C@@H](c2ccccc2)S([O-])(=O)=O)C3=O)C([O-])=O)cc1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-19296 InChI InChI=1S/C22H20N4O8S2/c23-18(27)13-6-8-25(9-7-13)10-14-11-35-21-15(20(29)26(21)16(14)22(30)31)24-19(28)17(36(32,33)34)12-4-2-1-3-5-12/h1-9,15,17,21H,10-11H2,(H4-,23,24,27,28,30,31,32,33,34)/p-3/t15-,17-,21-/m1/s1 C22H17N4O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-19296 InChIKey SYLKGLMBLAAGSC-QLVMHMETSA-K Marvin 26.1 7 2026-09-22 +CPD-19298 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C32H50N4O21 -4 Marvin 26.1 7 2026-09-22 +CPD-19298 InChI InChI=1S/C32H54N4O21/c1-9(41)33-17-23(47)26(14(6-38)51-29(17)50)55-31-19(35-11(3)43)25(49)28(16(8-40)53-31)57-32-20(36-12(4)44)24(48)27(15(7-39)54-32)56-30-18(34-10(2)42)22(46)21(45)13(5-37)52-30/h13-32,37-40,45-50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,44)/p-4/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29?,30+,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-22 +CPD-19298 InChIKey PFZKWTWCVGDJQC-VNVOTFTJSA-J Marvin 26.1 7 2026-09-22 +CPD-19299 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C40H62N5O26 -5 Marvin 26.1 7 2026-09-22 +CPD-19299 InChI InChI=1S/C40H67N5O26/c1-11(51)41-21-28(58)32(17(7-47)63-36(21)62)68-38-23(43-13(3)53)30(60)34(19(9-49)65-38)70-40-25(45-15(5)55)31(61)35(20(10-50)67-40)71-39-24(44-14(4)54)29(59)33(18(8-48)66-39)69-37-22(42-12(2)52)27(57)26(56)16(6-46)64-37/h16-40,46-50,56-62H,6-10H2,1-5H3,(H,41,51)(H,42,52)(H,43,53)(H,44,54)(H,45,55)/p-5/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1 C40H62N5O26 -5 Marvin 26.1 7 2026-09-22 +CPD-19299 InChIKey BZBKTWJIYTYFBH-WVJDGYTOSA-I Marvin 26.1 7 2026-09-22 +CPD-193 SMILE O[C@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-193 InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2+,3-,4-,5+,6+/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-193 InChIKey MCKAJXMRULSUKI-UZAAGFTCSA-J Marvin 26.1 7 2026-09-22 +CPD-19300 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C48H74N6O31 -6 Marvin 26.1 7 2026-09-22 +CPD-19300 InChI InChI=1S/C48H80N6O31/c1-13(61)49-25-33(69)38(20(8-56)75-43(25)74)81-45-27(51-15(3)63)35(71)40(22(10-58)77-45)83-47-29(53-17(5)65)37(73)42(24(12-60)79-47)85-48-30(54-18(6)66)36(72)41(23(11-59)80-48)84-46-28(52-16(4)64)34(70)39(21(9-57)78-46)82-44-26(50-14(2)62)32(68)31(67)19(7-55)76-44/h19-48,55-60,67-74H,7-12H2,1-6H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,53,65)(H,54,66)/p-6/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43?,44+,45+,46+,47+,48+/m1/s1 C48H74N6O31 -6 Marvin 26.1 7 2026-09-22 +CPD-19300 InChIKey GVTXKCFKWGVHBK-SDEUBOORSA-H Marvin 26.1 7 2026-09-22 +CPD-19301 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +CPD-19301 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70+,71-,72-,73-,74?,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +CPD-19301 InChIKey XTZSKDGCELJMAX-CTJYHYJHSA-H Marvin 26.1 7 2026-09-22 +CPD-19302 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-22 +CPD-19302 InChI InChI=1S/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71+,72+,73+,74-,75+,76-,77+,78+,79?,80+,81-,82+/m0/s1 C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-22 +CPD-19302 InChIKey WAOFXEGPSUNZBC-ZKVXEVJHSA-G Marvin 26.1 7 2026-09-22 +CPD-19303 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C87H147N2O40P6R -6 Marvin 26.1 7 2026-09-22 +CPD-19304 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C97H165N18O70P5R -5 Marvin 26.1 7 2026-09-22 +CPD-19305 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C106H179N5O51P6R -5 Marvin 26.1 7 2026-09-22 +CPD-19306 SMILE C[C@@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +CPD-19306 InChI InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6-,8-,9-,12-/m1/s1 C13H19N6O8P 0 Marvin 26.1 7 2026-09-22 +CPD-19306 InChIKey ISYFCRWDMNBLTM-VQPBACBFSA-N Marvin 26.1 7 2026-09-22 +CPD-19307 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-22 +CPD-19307 InChI InChI=1S/C79H136N2O29P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-101-113(97,98)110-114(99,100)109-79-72(81-65(14)86)74(91)76(69(48-83)106-79)107-78-71(80-64(13)85)75(92)77(70(49-84)105-78)108-112(95,96)103-51-66(87)50-102-111(93,94)104-52-68(89)73(90)67(88)47-82/h25,27,29,31,33,35,37,39,41,43,45,66-79,82-84,87-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,80,85)(H,81,86)(H,93,94)(H,95,96)(H,97,98)(H,99,100)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68-,69-,70-,71+,72-,73+,74-,75-,76?,77-,78+,79-/m1/s1 C79H130N2O29P4 -6 Marvin 26.1 7 2026-09-22 +CPD-19307 InChIKey KFPAGFLTIOIHLD-GPQIZLBOSA-H Marvin 26.1 7 2026-09-22 +CPD-19308 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C79H131N2O28P4R -4 Marvin 26.1 7 2026-09-22 +CPD-19309 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C85H141N2O33P4R -4 Marvin 26.1 7 2026-09-22 +CPD-19310 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@@H]2CO)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C88H147N3O34P4R -3 Marvin 26.1 7 2026-09-22 +CPD-19311 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C103H173N4O50P6R -6 Marvin 26.1 7 2026-09-22 +CPD-19313 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@@H](C(O)O)[C@@H](Oc12)c1ccc(O)c(OC)c1 C20H19O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19313 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m1/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19313 InChIKey CRNUHUFIZWEHLT-VCPQXCNPSA-M Marvin 26.1 7 2026-09-22 +CPD-19314 SMILE COc1cc(\C=C\C([O-])=O)cc2[C@H](C(O)O)[C@H](Oc12)c1ccc(O)c(OC)c1 C20H19O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19314 InChI InChI=1S/C20H20O8/c1-26-14-9-11(4-5-13(14)21)18-17(20(24)25)12-7-10(3-6-16(22)23)8-15(27-2)19(12)28-18/h3-9,17-18,20-21,24-25H,1-2H3,(H,22,23)/p-1/b6-3+/t17-,18+/m0/s1 C20H19O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19314 InChIKey CRNUHUFIZWEHLT-KCILRPRFSA-M Marvin 26.1 7 2026-09-22 +CPD-19315 SMILE CCN(CC)c1cc2c(nnn2c2cc(OC)c(OC)cc12)S(=O)(=O)c1ccc(Cl)cc1 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-22 +CPD-19315 InChI InChI=1S/C22H23ClN4O4S/c1-5-26(6-2)17-12-19-22(32(28,29)15-9-7-14(23)8-10-15)24-25-27(19)18-13-21(31-4)20(30-3)11-16(17)18/h7-13H,5-6H2,1-4H3 C22H23ClN4O4S 0 Marvin 26.1 7 2026-09-22 +CPD-19315 InChIKey MGLFSPIRXGOINS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19316 SMILE CCC(C)C([NH3+])C([O-])=NC(C)C([O-])=NC1CSCC(N=C([O-])C(CC(C)C)N=C([O-])C(Cc2ccccc2)[NH+]=C([O-])C(CCCC[NH3+])N=C1[O-])C([O-])=NC1C(C)SCC(N=C([O-])CN=C([O-])C2CCCN2C1=O)C([O-])=NC(C)C([O-])=NC(CCCC[NH3+])C(\[O-])=N\C(=C/C)\C(\[O-])=N\CC([O-])=NC1CSCC2[NH+]=C([O-])C(Cc3ccc(O)cc3)N=C([O-])C(CS\C=C\N=C2\[O-])N=C([O-])C(CC([O-])=N)N=C([O-])C(Cc2ccccc2)N=C1[O-] C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-22 +CPD-19316 InChI InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/p-16/b37-35+,60-10- C98H125N25O23S4 -16 Marvin 26.1 7 2026-09-22 +CPD-19316 InChIKey AHMZTHYNOXWCBS-NOYMNTDDSA-A Marvin 26.1 7 2026-09-22 +CPD-19317 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C63H102NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-19317 InChI InChI=1S/C63H104NO9P/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-71-74(69,70)73-63-60(64-58(13)66)62(68)61(67)59(46-65)72-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63-/m1/s1 C63H102NO9P -2 Marvin 26.1 7 2026-09-22 +CPD-19317 InChIKey KHLLRRYDIOHZKU-JXCMATCVSA-L Marvin 26.1 7 2026-09-22 +CPD-19319 SMILE CCCCCCCCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](CC([O-])=O)C([O-])=N[C@H]1[C@@H](C)OC(=O)[C@H](CC(=O)c2ccccc2N)N=C([O-])[C@@H](N=C([O-])[C@@H](CO)N=C([O-])CN=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@@H](C)N=C([O-])[C@H](CC([O-])=O)N=C([O-])[C@H](CCC[NH3+])N=C([O-])CN=C1[O-])[C@H](C)CC([O-])=O C72H84N17O26 -17 Marvin 26.1 7 2026-09-22 +CPD-19319 InChI InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/p-17/t35-,36-,37-,43+,44+,45+,46+,47+,48+,49+,50-,60+,61+/m1/s1 C72H84N17O26 -17 Marvin 26.1 7 2026-09-22 +CPD-19319 InChIKey DOAKLVKFURWEDJ-RWDRXURGSA-A Marvin 26.1 7 2026-09-22 +CPD-19322 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19322 InChI InChI=1S/C69H116N2O15P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-63(71-60(14)73)67(62(70)59(13)82-68)84-69-66(76)65(75)64(74)61(47-72)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,72,74-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47,70H2,1-14H3,(H,71,73)(H,77,78)(H,79,80)/p-2/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62+,63-,64-,65+,66-,67+,68+,69+/m1/s1 C69H114N2O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19322 InChIKey FOLRHKGIPNQAMU-YCRPVLELSA-L Marvin 26.1 7 2026-09-22 +CPD-19323 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-22 +CPD-19323 InChI InChI=1S/C74H127N2O22P3/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-91-100(87,88)98-101(89,90)97-73-67(76-62(14)78)72(66(75)61(13)94-73)96-74-71(84)70(83)69(82)65(95-74)49-93-99(85,86)92-48-64(80)68(81)63(79)47-77/h25,27,29,31,33,35,37,39,41,43,45,61,63-74,77,79-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-49,75H2,1-14H3,(H,76,78)(H,85,86)(H,87,88)(H,89,90)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64-,65-,66+,67-,68+,69-,70+,71-,72+,73+,74+/m1/s1 C74H124N2O22P3 -3 Marvin 26.1 7 2026-09-22 +CPD-19323 InChIKey PLTGFWPQYWNYSK-GZZCEPAZSA-K Marvin 26.1 7 2026-09-22 +CPD-19324 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-22 +CPD-19324 InChI InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-104-114(99,100)112-115(101,102)111-81-72(85-65(15)88)79(70(83)63(13)107-81)110-82-78(96)77(95)75(93)69(109-82)51-106-113(97,98)105-50-67(90)73(91)66(89)49-103-80-71(84-64(14)87)76(94)74(92)68(48-86)108-80/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51,83H2,1-15H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-4/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77+,78-,79+,80-,81+,82+/m1/s1 C82H136N3O27P3 -4 Marvin 26.1 7 2026-09-22 +CPD-19324 InChIKey XEPFLXAWYGDFGN-HZCRIXGLSA-J Marvin 26.1 7 2026-09-22 +CPD-19326 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-22 +CPD-19326 InChI InChI=1S/C90H153N4O32P3/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-116-128(111,112)126-129(113,114)125-89-76(93-67(15)98)85(74(91)65(13)119-89)123-90-84(108)83(107)80(104)73(122-90)53-118-127(109,110)117-52-70(101)78(102)69(100)51-115-87-77(94-68(16)99)86(81(105)72(50-96)120-87)124-88-75(92-66(14)97)82(106)79(103)71(49-95)121-88/h27,29,31,33,35,37,39,41,43,45,47,65,69-90,95-96,100-108H,17-26,28,30,32,34,36,38,40,42,44,46,48-53,91H2,1-16H3,(H,92,97)(H,93,98)(H,94,99)(H,109,110)(H,111,112)(H,113,114)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t65-,69+,70-,71-,72-,73-,74+,75-,76-,77-,78+,79+,80-,81+,82-,83+,84-,85+,86-,87-,88-,89+,90+/m1/s1 C90H148N4O32P3 -5 Marvin 26.1 7 2026-09-22 +CPD-19326 InChIKey RQEAFBMKGINMCI-UMAOVAJJSA-I Marvin 26.1 7 2026-09-22 +CPD-19327 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-22 +CPD-19327 InChI InChI=1S/C95H165N5O35P4/c1-59(2)30-20-31-60(3)32-21-33-61(4)34-22-35-62(5)36-23-37-63(6)38-24-39-64(7)40-25-41-65(8)42-26-43-66(9)44-27-45-67(10)46-28-47-68(11)48-29-49-69(12)50-52-123-138(118,119)135-139(120,121)134-94-81(98-72(15)103)90(79(96)70(13)128-94)132-95-89(113)88(112)85(109)78(131-95)58-127-137(116,117)125-56-75(106)83(107)74(105)55-122-92-82(99-73(16)104)91(86(110)76(54-101)129-92)133-93-80(97-71(14)102)87(111)84(108)77(130-93)57-126-136(114,115)124-53-51-100(17,18)19/h30,32,34,36,38,40,42,44,46,48,50,70,74-95,101,105-113H,20-29,31,33,35,37,39,41,43,45,47,49,51-58,96H2,1-19H3,(H6-,97,98,99,102,103,104,114,115,116,117,118,119,120,121)/p-5/b60-32+,61-34+,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-,68-48-,69-50-/t70-,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89-,90+,91-,92-,93-,94+,95+/m1/s1 C95H160N5O35P4 -5 Marvin 26.1 7 2026-09-22 +CPD-19327 InChIKey VXZVNUMMYQWZJX-UMIKLXFESA-I Marvin 26.1 7 2026-09-22 +CPD-19328 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO[C@@H]3O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@H]1[NH3+] C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-22 +CPD-19328 InChI InChI=1S/C100H177N6O38P5/c1-64(2)33-23-34-65(3)35-24-36-66(4)37-25-38-67(5)39-26-40-68(6)41-27-42-69(7)43-28-44-70(8)45-29-46-71(9)47-30-48-72(10)49-31-50-73(11)51-32-52-74(12)53-56-130-148(125,126)144-149(127,128)143-99-86(103-77(15)108)95(84(101)75(13)137-99)141-100-94(118)93(117)90(114)82(140-100)62-136-147(123,124)133-60-80(111)88(112)79(110)59-129-97-87(104-78(16)109)96(91(115)83(138-97)63-135-146(121,122)132-58-55-106(20,21)22)142-98-85(102-76(14)107)92(116)89(113)81(139-98)61-134-145(119,120)131-57-54-105(17,18)19/h33,35,37,39,41,43,45,47,49,51,53,75,79-100,110-118H,23-32,34,36,38,40,42,44,46,48,50,52,54-63,101H2,1-22H3,(H6-2,102,103,104,107,108,109,119,120,121,122,123,124,125,126,127,128)/p-5/b65-35+,66-37+,67-39-,68-41-,69-43-,70-45-,71-47-,72-49-,73-51-,74-53-/t75-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89+,90-,91+,92-,93+,94-,95+,96-,97-,98-,99+,100+/m1/s1 C100H172N6O38P5 -5 Marvin 26.1 7 2026-09-22 +CPD-19328 InChIKey QZQSZMDNWIMIJL-PSMXOYOXSA-I Marvin 26.1 7 2026-09-22 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InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5-,6+,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-19338 InChIKey HAIWUXASLYEWLM-BNWJMWRWSA-N Marvin 26.1 7 2026-09-22 +CPD-19339 SMILE OC[C@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-19339 InChI InChI=1S/C7H15O10P/c8-2-7(12)6(11)5(10)4(9)3(17-7)1-16-18(13,14)15/h3-6,8-12H,1-2H2,(H2,13,14,15)/p-2/t3-,4-,5-,6+,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-19339 InChIKey CBIDVWSRUUODHL-OVHBTUCOSA-L Marvin 26.1 7 2026-09-22 +CPD-19340 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-22 +CPD-19340 InChI InChI=1S/C82H139N3O30P4/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-105-118(101,102)115-119(103,104)114-82-73(85-66(15)91)76(95)78(69(49-87)110-82)111-80-72(84-65(14)90)77(96)79(70(50-88)109-80)112-116(97,98)106-51-67(92)52-107-117(99,100)113-81-71(83-64(13)89)75(94)74(93)68(48-86)108-81/h26,28,30,32,34,36,38,40,42,44,46,67-82,86-88,92-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,83,89)(H,84,90)(H,85,91)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-7/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68+,69+,70+,71+,72-,73+,74-,75+,76+,77+,78?,79+,80-,81-,82+/m0/s1 C82H132N3O30P4 -7 Marvin 26.1 7 2026-09-22 +CPD-19340 InChIKey YDTFDEOTTACHLA-ASDKYVOASA-G Marvin 26.1 7 2026-09-22 +CPD-19341 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C88H142N3O35P4 -7 Marvin 26.1 7 2026-09-22 +CPD-19341 InChI InChI=1S/C88H149N3O35P4/c1-54(2)26-16-27-55(3)28-17-29-56(4)30-18-31-57(5)32-19-33-58(6)34-20-35-59(7)36-21-37-60(8)38-22-39-61(9)40-23-41-62(10)42-24-43-63(11)44-25-45-64(12)46-47-114-129(110,111)126-130(112,113)125-86-74(90-66(14)97)78(102)82(71(50-94)120-86)121-85-73(89-65(13)96)79(103)83(72(51-95)119-85)123-127(106,107)115-52-68(99)53-116-128(108,109)124-87-75(91-67(15)98)84(77(101)70(49-93)117-87)122-88-81(105)80(104)76(100)69(48-92)118-88/h26,28,30,32,34,36,38,40,42,44,46,68-88,92-95,99-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-53H2,1-15H3,(H,89,96)(H,90,97)(H,91,98)(H,106,107)(H,108,109)(H,110,111)(H,112,113)/p-7/b55-28+,56-30+,57-32-,58-34-,59-36-,60-38-,61-40-,62-42-,63-44-,64-46-/t68-,69+,70+,71+,72+,73-,74+,75+,76+,77-,78+,79+,80-,81+,82?,83+,84+,85-,86+,87-,88-/m0/s1 C88H142N3O35P4 -7 Marvin 26.1 7 2026-09-22 +CPD-19341 InChIKey VAOCQQMTZXPKHS-VVYKKIMRSA-G Marvin 26.1 7 2026-09-22 +CPD-19342 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-22 +CPD-19342 InChI InChI=1S/C96H163N4O43P5/c1-56(2)27-17-28-57(3)29-18-30-58(4)31-19-32-59(5)33-20-34-60(6)35-21-36-61(7)37-22-38-62(8)39-23-40-63(9)41-24-42-64(10)43-25-44-65(11)45-26-46-66(12)47-48-128-147(124,125)143-148(126,127)142-94-79(99-69(15)107)85(114)89(74(51-103)135-94)137-92-78(98-68(14)106)86(115)90(75(52-104)134-92)139-144(118,119)129-53-71(109)54-130-145(120,121)141-95-80(100-70(16)108)91(83(112)73(50-102)133-95)138-96-88(117)87(116)82(111)76(136-96)55-131-146(122,123)140-93-77(97-67(13)105)84(113)81(110)72(49-101)132-93/h27,29,31,33,35,37,39,41,43,45,47,71-96,101-104,109-117H,17-26,28,30,32,34,36,38,40,42,44,46,48-55H2,1-16H3,(H,97,105)(H,98,106)(H,99,107)(H,100,108)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)/p-8/b57-29+,58-31+,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-,66-47-/t71-,72+,73+,74+,75+,76+,77+,78-,79+,80+,81-,82+,83-,84+,85+,86+,87-,88+,89?,90+,91+,92-,93-,94+,95-,96-/m0/s1 C96H155N4O43P5 -8 Marvin 26.1 7 2026-09-22 +CPD-19342 InChIKey TYMKFVFBSXXMFU-RJNRLDLZSA-F Marvin 26.1 7 2026-09-22 +CPD-19343 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5N=C(C)[O-])[C@@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-22 +CPD-19343 InChI InChI=1S/C102H173N4O48P5/c1-57(2)27-17-28-58(3)29-18-30-59(4)31-19-32-60(5)33-20-34-61(6)35-21-36-62(7)37-22-38-63(8)39-23-40-64(9)41-24-42-65(10)43-25-44-66(11)45-26-46-67(12)47-48-137-158(133,134)154-159(135,136)153-98-80(104-69(14)113)87(121)93(76(52-110)145-98)147-97-79(103-68(13)112)88(122)94(77(53-111)144-97)150-155(127,128)138-54-72(116)55-139-156(129,130)151-99-82(106-71(16)115)96(86(120)75(51-109)141-99)149-102-92(126)90(124)84(118)78(146-102)56-140-157(131,132)152-100-81(105-70(15)114)95(85(119)74(50-108)142-100)148-101-91(125)89(123)83(117)73(49-107)143-101/h27,29,31,33,35,37,39,41,43,45,47,72-102,107-111,116-126H,17-26,28,30,32,34,36,38,40,42,44,46,48-56H2,1-16H3,(H,103,112)(H,104,113)(H,105,114)(H,106,115)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/p-9/b58-29+,59-31+,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-/t72-,73+,74+,75+,76+,77+,78+,79-,80+,81+,82+,83+,84+,85-,86-,87+,88+,89-,90-,91+,92+,93?,94+,95+,96+,97-,98+,99-,100-,101-,102-/m0/s1 C102H164N4O48P5 -9 Marvin 26.1 7 2026-09-22 +CPD-19343 InChIKey ALVUBZUFDVALLP-ROIUSTHESA-E Marvin 26.1 7 2026-09-22 +CPD-19345 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](COP([O-])(=O)O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C102H167N4O48P5R -5 Marvin 26.1 7 2026-09-22 +CPD-19346 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1N=C(C)[O-] C69H109NO18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-19346 InChI InChI=1S/C69H113NO18P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-83-89(79,80)88-90(81,82)87-68-60(70-58(13)72)65(61(73)59(46-71)84-68)85-69-64(76)62(74)63(75)66(86-69)67(77)78/h24,26,28,30,32,34,36,38,40,42,44,59-66,68-69,71,73-76H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,70,72)(H,77,78)(H,79,80)(H,81,82)/p-4/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61+,62+,63-,64-,65-,66+,68-,69-/m1/s1 C69H109NO18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-19346 InChIKey MKLVVSZJQRZFTO-VRSTTXJJSA-J Marvin 26.1 7 2026-09-22 +CPD-19347 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1NC(C)=O C83H129N2O29P2R -4 Marvin 26.1 7 2026-09-22 +CPD-19348 SMILE CC\C=C/CC1C=CC(=O)C1CCCCCCCC([O-])=O C18H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19348 InChI InChI=1S/C18H28O3/c1-2-3-7-10-15-13-14-17(19)16(15)11-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1/b7-3- C18H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19348 InChIKey IYEHRWJNUWAXAD-CLTKARDFSA-M Marvin 26.1 7 2026-09-22 +CPD-19349 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-19349 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-86-91(81,82)90-92(83,84)89-71-65(73-61(14)76)69(80)67(78)63(88-71)48-85-70-64(72-60(13)75)68(79)66(77)62(47-74)87-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74,77-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,75)(H,73,76)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-19349 InChIKey LOTKWENHMDGLHJ-QOZJJACASA-J Marvin 26.1 7 2026-09-22 +CPD-19350 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19350 InChI InChI=1S/C77H126N2O23P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-96-103(91,92)102-104(93,94)101-76-64(78-60(13)81)68(85)66(83)63(98-76)48-95-75-65(79-61(14)82)72(67(84)62(47-80)97-75)99-77-71(88)69(86)70(87)73(100-77)74(89)90/h25,27,29,31,33,35,37,39,41,43,45,62-73,75-77,80,83-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,78,81)(H,79,82)(H,89,90)(H,91,92)(H,93,94)/p-5/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73+,75-,76-,77-/m1/s1 C77H121N2O23P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19350 InChIKey JENBVMGOXAUBFJ-ILZODKEJSA-I Marvin 26.1 7 2026-09-22 +CPD-19351 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19351 InChI InChI=1S/C83H134N2O29P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-106-115(101,102)114-116(103,104)113-81-64(84-60(13)87)68(91)66(89)63(108-81)48-105-80-65(85-61(14)88)74(67(90)62(47-86)107-80)109-83-73(96)71(94)75(77(112-83)79(99)100)110-82-72(95)69(92)70(93)76(111-82)78(97)98/h25,27,29,31,33,35,37,39,41,43,45,62-77,80-83,86,89-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,84,87)(H,85,88)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/p-6/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67+,68-,69+,70+,71-,72-,73-,74-,75+,76+,77+,80-,81-,82-,83-/m1/s1 C83H128N2O29P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19351 InChIKey RRUWUEGMDWWMSP-YBGORGBCSA-H Marvin 26.1 7 2026-09-22 +CPD-19352 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O[*])[C@H](O)[C@H]8O)C([O-])=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H]6NC(C)=O)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O C111H169N4O51P2R -6 Marvin 26.1 7 2026-09-22 +CPD-19353 SMILE CC[C@H](C)[C@H]([NH3+])C1=N[C@@H](CS1)C([O-])=N[C@@H](CC(C)C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=N[C@@H]1CCCCN=C([O-])[C@H](CC([O-])=N)N=C([O-])[C@@H](CC([O-])=O)N=C([O-])[C@H](Cc2cnc[nH]2)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@@H](N=C([O-])[C@@H](CCC[NH3+])N=C1[O-])[C@@H](C)CC C66H91N17O16S -12 Marvin 26.1 7 2026-09-22 +CPD-19353 InChI InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/p-12/t35-,36-,37-,40+,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1 C66H91N17O16S -12 Marvin 26.1 7 2026-09-22 +CPD-19353 InChIKey CLKOFPXJLQSYAH-WJMOZNSPSA-B Marvin 26.1 7 2026-09-22 +CPD-19355 SMILE CC\C=C/CC(O)C(=O)C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19355 InChI InChI=1S/C18H30O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h3,8,10-11,16,19H,2,4-7,9,12-15H2,1H3,(H,21,22)/p-1/b10-3-,11-8- C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19355 InChIKey CXXMQDYRBRVCTH-OOHFSOINSA-M Marvin 26.1 7 2026-09-22 +CPD-19356 SMILE CC\C=C/CCC(=O)\C=C\C(O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19356 InChI InChI=1S/C18H30O4/c1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22/h3-4,14-15,17,20H,2,5-13H2,1H3,(H,21,22)/p-1/b4-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19356 InChIKey AAJBIBPYWAVKOQ-KQTUSCDLSA-M Marvin 26.1 7 2026-09-22 +CPD-19357 SMILE CC\C=C/C\C=C/CC(=O)[C@H](O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19357 InChI InChI=1S/C18H30O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h3-4,7,10,17,20H,2,5-6,8-9,11-15H2,1H3,(H,21,22)/p-1/b4-3-,10-7-/t17-/m1/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19357 InChIKey NJAYHLDXCVDTEV-HEKZLEOUSA-M Marvin 26.1 7 2026-09-22 +CPD-19358 SMILE CC\C=C/CC(O)\C=C\C(=O)CCCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19358 InChI InChI=1S/C18H30O4/c1-2-3-8-11-16(19)14-15-17(20)12-9-6-4-5-7-10-13-18(21)22/h3,8,14-16,19H,2,4-7,9-13H2,1H3,(H,21,22)/p-1/b8-3-,15-14+ C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19358 InChIKey MHALAIOXRHAOFI-IQPNXQBCSA-M Marvin 26.1 7 2026-09-22 +CPD-19359 SMILE [NH3+][C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O C11H22NO9 1 Marvin 26.1 7 2026-09-22 +CPD-19359 InChI InChI=1S/C11H21NO9/c12-4-6(15)5(14)3(20-10(4)18)1-2(13)9-7(16)8(17)11(19)21-9/h2-11,13-19H,1,12H2/p+1/t2?,3-,4-,5+,6-,7+,8-,9-,10?,11-/m1/s1 C11H22NO9 1 Marvin 26.1 7 2026-09-22 +CPD-19359 InChIKey VEIVJIBQYGHAIH-AXBJHQMOSA-O Marvin 26.1 7 2026-09-22 +CPD-19360 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)C(=C)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-19360 InChI 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CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19362 InChI InChI=1S/C26H37N5O22P2/c1-8(32)27-14-17(38)15(36)10(6-9(33)21-18(39)20(41)23(51-21)31-5-3-13(35)29-26(31)43)50-24(14)52-55(46,47)53-54(44,45)48-7-11-16(37)19(40)22(49-11)30-4-2-12(34)28-25(30)42/h2-5,9-11,14-24,33,36-41H,6-7H2,1H3,(H,27,32)(H,44,45)(H,46,47)(H,28,34,42)(H,29,35,43)/p-5/t9?,10-,11-,14-,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1 C26H32N5O22P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19362 InChIKey HECRCVMEGBDFBF-UHRWQZKYSA-I Marvin 26.1 7 2026-09-22 +CPD-19364 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C17H23N3O11 -2 Marvin 26.1 7 2026-09-22 +CPD-19364 InChI InChI=1S/C17H25N3O11/c1-5(21)18-9-11(25)10(24)7(30-16(9)28)4-6(22)14-12(26)13(27)15(31-14)20-3-2-8(23)19-17(20)29/h2-3,6-7,9-16,22,24-28H,4H2,1H3,(H,18,21)(H,19,23,29)/p-2/t6?,7-,9-,10+,11-,12+,13-,14-,15-,16?/m1/s1 C17H23N3O11 -2 Marvin 26.1 7 2026-09-22 +CPD-19364 InChIKey MXFGZZZDXPGBMT-HFSNCODJSA-L Marvin 26.1 7 2026-09-22 +CPD-19365 SMILE CC([O-])=N[C@H]1[C@@H](O[C@@H]2O[C@H](CC(O)[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=CC([O-])=NC3=O)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O C25H35N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19365 InChI InChI=1S/C25H38N4O16/c1-7(31)26-13-17(37)15(35)10(42-23(13)45-24-14(27-8(2)32)18(38)16(36)11(6-30)43-24)5-9(33)21-19(39)20(40)22(44-21)29-4-3-12(34)28-25(29)41/h3-4,9-11,13-24,30,33,35-40H,5-6H2,1-2H3,(H,26,31)(H,27,32)(H,28,34,41)/p-3/t9?,10-,11-,13-,14-,15+,16-,17-,18-,19+,20-,21-,22-,23+,24-/m1/s1 C25H35N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19365 InChIKey QOPXETCBORBLIL-BQWTVJSKSA-K Marvin 26.1 7 2026-09-22 +CPD-19366 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1[NH3+] C23H35N4O15 -1 Marvin 26.1 7 2026-09-22 +CPD-19366 InChI InChI=1S/C23H36N4O15/c1-6(29)25-12-16(35)14(33)9(5-28)40-22(12)42-21-11(24)15(34)13(32)8(39-21)4-7(30)19-17(36)18(37)20(41-19)27-3-2-10(31)26-23(27)38/h2-3,7-9,11-22,28,30,32-37H,4-5,24H2,1H3,(H,25,29)(H,26,31,38)/p-1/t7?,8-,9-,11-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21+,22-/m1/s1 C23H35N4O15 -1 Marvin 26.1 7 2026-09-22 +CPD-19366 InChIKey IEOHIIKLCPXBPO-KVBMOJSRSA-M Marvin 26.1 7 2026-09-22 +CPD-19367 SMILE CC(C)CCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19367 InChI InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b13-11+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19367 InChIKey YJQCOFNZVFGCAF-HEVRSZQGSA-K Marvin 26.1 7 2026-09-22 +CPD-19368 SMILE CCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C37H57N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19368 InChI InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)/p-3/b14-13+/t20?,21-,22-,25-,26-,27+,28-,29-,30-,31+,32-,33-,34-,35-,36+/m1/s1 C37H57N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19368 InChIKey MMDMXWRRAOLMDC-FJOLJOEOSA-K Marvin 26.1 7 2026-09-22 +CPD-19369 SMILE CC(C)CCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C36H55N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19369 InChI InChI=1S/C36H58N4O16/c1-17(2)11-9-7-5-4-6-8-10-12-22(44)38-25-29(49)26(46)20(53-35(25)56-34-24(37-18(3)42)28(48)27(47)21(16-41)54-34)15-19(43)32-30(50)31(51)33(55-32)40-14-13-23(45)39-36(40)52/h10,12-14,17,19-21,24-35,41,43,46-51H,4-9,11,15-16H2,1-3H3,(H,37,42)(H,38,44)(H,39,45,52)/p-3/b12-10+/t19?,20-,21-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33-,34-,35+/m1/s1 C36H55N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19369 InChIKey FIIRBPHYBLFBSD-FKVGUFNBSA-K Marvin 26.1 7 2026-09-22 +CPD-19370 SMILE CCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19370 InChI InChI=1S/C38H62N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(2)44)30(50)29(49)23(19-43)56-36)18-21(45)34-32(52)33(53)35(57-34)42-17-16-25(47)41-38(42)54/h14-17,21-23,26-37,43,45,48-53H,3-13,18-19H2,1-2H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b15-14+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19370 InChIKey QYVMTFXNKNWWFX-FKUQJQMGSA-K Marvin 26.1 7 2026-09-22 +CPD-19371 SMILE CC(C)CCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H59N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19371 InChI InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/b14-12+/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H59N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19371 InChIKey MEYZYGMYMLNUHJ-GRBZRLRSSA-K Marvin 26.1 7 2026-09-22 +CPD-19372 SMILE CC(C)CCCCCCCCCCCC([O-])=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C38H61N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19372 InChI InChI=1S/C38H64N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h15-16,19,21-23,26-37,43,45,48-53H,4-14,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/p-3/t21?,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1 C38H61N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19372 InChIKey XAFNQFHOQPRGAK-VLFUUBKYSA-K Marvin 26.1 7 2026-09-22 +CPD-19373 SMILE CC(C)CCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19373 InChI InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/p-3/b15-13+/t22?,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1 C39H61N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19373 InChIKey ZOCXUHJGZXXIGQ-KIBZIUJTSA-K Marvin 26.1 7 2026-09-22 +CPD-19374 SMILE CCCCCCCCCCCCC\C=C\C(\[O-])=N\[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])O[C@H](CC(O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H]1O C39H61N4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-19374 InChI 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2026-09-22 +CPD-19411 InChIKey WNNNWFKQCKFSDK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-19412 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3c(O)ccc(O)c3c(O)c12 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19412 InChI InChI=1S/C16H16O7/c1-6-12-8(4-7(23-6)5-11(19)20)15(21)13-9(17)2-3-10(18)14(13)16(12)22/h2-3,6-7,17-18,21-22H,4-5H2,1H3,(H,19,20)/p-1/t6-,7+/m1/s1 C16H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19412 InChIKey YVNZMUZXESMJTM-RQJHMYQMSA-M Marvin 26.1 7 2026-09-22 +CPD-19413 SMILE C[C@H]1O[C@H](CC([O-])=O)Cc2c(O)c3cccc(O)c3c(O)c12 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19413 InChI InChI=1S/C16H16O6/c1-7-13-10(5-8(22-7)6-12(18)19)15(20)9-3-2-4-11(17)14(9)16(13)21/h2-4,7-8,17,20-21H,5-6H2,1H3,(H,18,19)/p-1/t7-,8+/m1/s1 C16H15O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19413 InChIKey GBBQTBKHHWHZSJ-SFYZADRCSA-M Marvin 26.1 7 2026-09-22 +CPD-19414 SMILE C[C@H]1O[C@H](C[C@H]([C@@H]1O)[NH+](C)C)c1ccc2C(=O)C3=C([C@@H](C)O[C@@H]4CC(=O)O[C@H]34)C(=O)c2c1O C24H28NO8 1 Marvin 26.1 7 2026-09-22 +CPD-19414 InChI InChI=1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1 C24H28NO8 1 Marvin 26.1 7 2026-09-22 +CPD-19414 InChIKey NYJGMJFBEVSQNN-CNRHASOASA-O Marvin 26.1 7 2026-09-22 +CPD-19415 SMILE C[C@H]1OC(CC([C@@H]1O)[NH+](C)C)C1=CC(=O)c2c(O)c3[C@H]4OC(=O)C[C@H]4O[C@H](C)c3c(O)c2C1=O C24H28NO9 1 Marvin 26.1 7 2026-09-22 +CPD-19415 InChI InChI=1S/C24H27NO9/c1-8-16-19(24-14(32-8)7-15(27)34-24)23(31)17-12(26)5-10(21(29)18(17)22(16)30)13-6-11(25(3)4)20(28)9(2)33-13/h5,8-9,11,13-14,20,24,28,30-31H,6-7H2,1-4H3/p+1/t8-,9-,11?,13?,14-,20-,24+/m1/s1 C24H28NO9 1 Marvin 26.1 7 2026-09-22 +CPD-19415 InChIKey YKHPVCQWMSOJBO-AJHFTWGYSA-O Marvin 26.1 7 2026-09-22 +CPD-19418 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19418 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64-,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19418 InChIKey WZXSCLOEBAZOTJ-ATDYAINCSA-K Marvin 26.1 7 2026-09-22 +CPD-19419 SMILE Oc1ccc(CC\N=C\c2ccc(O)c(O)c2)cc1 C15H15NO3 0 Marvin 26.1 7 2026-09-22 +CPD-19419 InChI InChI=1S/C15H15NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9-10,17-19H,7-8H2/b16-10+ C15H15NO3 0 Marvin 26.1 7 2026-09-22 +CPD-19419 InChIKey ATVBRGIKCZGPSC-MHWRWJLKSA-N Marvin 26.1 7 2026-09-22 +CPD-19420 SMILE Oc1ccc(CC[NH2+]Cc2ccc(O)c(O)c2)cc1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19420 InChI InChI=1S/C15H17NO3/c17-13-4-1-11(2-5-13)7-8-16-10-12-3-6-14(18)15(19)9-12/h1-6,9,16-19H,7-8,10H2/p+1 C15H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19420 InChIKey YJYUDTAJVLORNV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19421 SMILE COc1ccc(C[NH2+]CCc2ccc(O)cc2)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19421 InChI InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19421 InChIKey SDLILULALIDNSO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19422 SMILE C[NH+](CCc1ccc(O)cc1)Cc1ccc(O)c(O)c1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19422 InChI InChI=1S/C16H19NO3/c1-17(9-8-12-2-5-14(18)6-3-12)11-13-4-7-15(19)16(20)10-13/h2-7,10,18-20H,8-9,11H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19422 InChIKey XLNBRORKHXAMBJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19423 SMILE COc1cc2c(C[NH+]3CC[C@]22CC[C@H](O)C[C@@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19423 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m0/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19423 InChIKey CTECRPNIWSEFRW-IUIKQTSFSA-O Marvin 26.1 7 2026-09-22 +CPD-19424 SMILE COc1cc2c(C[NH+]3CC[C@@]22CC[C@@H](O)C[C@H]32)cc1O C16H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19424 InChI InChI=1S/C16H21NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,11,15,18-19H,2-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19424 InChIKey CTECRPNIWSEFRW-RLCCDNCMSA-O Marvin 26.1 7 2026-09-22 +CPD-19425 SMILE COc1cc2c(C[NH+]3CCC22CCC(=O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19425 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19425 InChIKey PYHUCQARENXJND-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19426 SMILE COc1cc2c(C[NH+]3CCC22C=CC(=O)CC32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19426 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19426 InChIKey VEXDOCFQMVMPHJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19427 SMILE COc1cc2c(C[NH+]3CCC22C=CC(O)CC32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19427 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19427 InChIKey TZTBAJFJEZRQCV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19428 SMILE O[C@H]1C[C@@H]2[NH+]3CC[C@@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19428 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19428 InChIKey RPAORVSEYNOMBR-RLCCDNCMSA-O Marvin 26.1 7 2026-09-22 +CPD-19429 SMILE CO[C@H]1C[C@@H]2[NH+]3C[C@@H](O)[C@@]2(C=C1)c1cc2OCOc2cc1C3 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19429 InChI InChI=1S/C17H19NO4/c1-20-11-2-3-17-12-6-14-13(21-9-22-14)4-10(12)7-18(8-16(17)19)15(17)5-11/h2-4,6,11,15-16,19H,5,7-9H2,1H3/p+1/t11-,15+,16-,17+/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19429 InChIKey YGPRSGKVLATIHT-BEMMVCDISA-O Marvin 26.1 7 2026-09-22 +CPD-1943 SMILE O[C@H]1C=C(C=C[C@]1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-1943 InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2/t5-,8+/m0/s1 C8H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-1943 InChIKey UKFMEOHAOCKDOL-YLWLKBPMSA-L Marvin 26.1 7 2026-09-22 +CPD-19430 SMILE COc1ccc2C[NH+](C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19430 InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/p+1/t12-,14-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19430 InChIKey ASUTZQLVASHGKV-JDFRZJQESA-O Marvin 26.1 7 2026-09-22 +CPD-19431 SMILE COc1ccc2C[NH2+]CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19431 InChI InChI=1S/C16H19NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,11,13,17-18H,6-9H2,1H3/p+1/t11-,13-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19431 InChIKey AIXQQSTVOSFSMO-RBOXIYTFSA-O Marvin 26.1 7 2026-09-22 +CPD-19432 SMILE COc1ccc2C[NH2+]CC[C@@]34C=CC(=O)C[C@@H]3Oc1c24 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19432 InChI InChI=1S/C16H17NO3/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16/h2-5,13,17H,6-9H2,1H3/p+1/t13-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19432 InChIKey YDTYNIAJZIKMST-BBRMVZONSA-O Marvin 26.1 7 2026-09-22 +CPD-19433 SMILE O=Cc1ccc2OCOc2c1 C8H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-19433 InChI InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2 C8H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-19433 InChIKey SATCULPHIDQDRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19434 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=CC(=O)C[C@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19434 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19434 InChIKey VEXDOCFQMVMPHJ-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +CPD-19435 SMILE COc1cc2c(C[NH+]3CC[C@]22C=CC(=O)C[C@@H]32)cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19435 InChI InChI=1S/C16H17NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,15,19H,4-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19435 InChIKey VEXDOCFQMVMPHJ-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +CPD-19436 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=CCC3=O)Cc2cc1O C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19436 InChI InChI=1S/C16H17NO3/c1-20-14-7-11-10(6-13(14)19)8-17-5-4-9-2-3-12(18)15(11)16(9)17/h2,6-7,15-16,19H,3-5,8H2,1H3/p+1/t15-,16-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19436 InChIKey LIWLTUWHHWEKGM-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +CPD-19437 SMILE COc1cc2[C@H]3[C@@H]4[NH+](CCC4=C[C@H](O)[C@H]3O)Cc2cc1O C16H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19437 InChI InChI=1S/C16H19NO4/c1-21-13-6-10-9(5-11(13)18)7-17-3-2-8-4-12(19)16(20)14(10)15(8)17/h4-6,12,14-16,18-20H,2-3,7H2,1H3/p+1/t12-,14-,15+,16+/m0/s1 C16H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19437 InChIKey QSZYHDFXRRMLLX-ARLBYUKCSA-O Marvin 26.1 7 2026-09-22 +CPD-19438 SMILE O[C@H]1C=C2CC[NH+]3Cc4cc5OCOc5cc4[C@@H]([C@@H]23)[C@@H]1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19438 InChI InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/p+1/t11-,14-,15+,16+/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19438 InChIKey XGVJWXAYKUHDOO-DANNLKNASA-O Marvin 26.1 7 2026-09-22 +CPD-19439 SMILE O[C@@H]1C[C@H]2[NH+]3CC[C@]2(C=C1)c1cc2OCOc2cc1C3 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19439 InChI InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/p+1/t11-,15+,16+/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19439 InChIKey RPAORVSEYNOMBR-IUIKQTSFSA-O Marvin 26.1 7 2026-09-22 +CPD-1944 SMILE OC1CCC(CC1O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1944 InChI InChI=1S/C7H12O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-6,8-9H,1-3H2,(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-1944 InChIKey PTPROPUVXIZJPL-UHFFFAOYSA-M Marvin 26.1 7 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C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19442 InChIKey OYSGWKOGUVOGFQ-RBOXIYTFSA-O Marvin 26.1 7 2026-09-22 +CPD-19443 SMILE COc1cc2c(C[NH+]3CC[C@]22CCC(=O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19443 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19443 InChIKey PYHUCQARENXJND-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +CPD-19444 SMILE COc1cc2c(C[NH+]3CC[C@@]22CCC(=O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19444 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h6,8,15,19H,2-5,7,9H2,1H3/p+1/t15-,16-/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19444 InChIKey PYHUCQARENXJND-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +CPD-19445 SMILE COc1cc2c(C[NH+]3CC[C@]22C=C[C@H](O)C[C@@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19445 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m0/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19445 InChIKey TZTBAJFJEZRQCV-IUIKQTSFSA-O Marvin 26.1 7 2026-09-22 +CPD-19446 SMILE COc1cc2c(C[NH+]3CC[C@@]22C=C[C@@H](O)C[C@H]32)cc1O C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19446 InChI InChI=1S/C16H19NO3/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3/p+1/t11-,15+,16+/m1/s1 C16H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19446 InChIKey TZTBAJFJEZRQCV-RLCCDNCMSA-O Marvin 26.1 7 2026-09-22 +CPD-19447 SMILE O[C@@H]1C[NH+]2Cc3cc4OCOc4cc3[C@]11C=C[C@@H](O)C[C@H]21 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19447 InChI InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/p+1/t10-,14+,15-,16+/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19447 InChIKey KWAOMPWGIIXDPH-NWLYGAKOSA-O Marvin 26.1 7 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26.1 7 2026-09-22 +CPD-19450 SMILE COc1ccc(C[NH+](C)CCc2ccc(O)cc2)cc1O C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19450 InChI InChI=1S/C17H21NO3/c1-18(10-9-13-3-6-15(19)7-4-13)12-14-5-8-17(21-2)16(20)11-14/h3-8,11,19-20H,9-10,12H2,1-2H3/p+1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19450 InChIKey FHNYYRUKKWUYDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19452 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C84H163O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19452 InChI InChI=1S/C84H164O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(84(87)88)83(86)75-69-63-57-51-45-39-31-27-29-36-42-48-54-60-66-72-79-76-81(79)77(3)70-64-58-52-46-40-34-32-33-38-44-50-56-62-68-74-82(85)78(4)71-65-59-53-47-41-35-28-22-20-18-16-14-12-10-8-6-2/h77-81,83,86H,5-76H2,1-4H3,(H,87,88)/p-1/t77?,78-,79?,80+,81?,83+/m0/s1 C84H163O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19452 InChIKey UHBGKNGLRRTZCM-PVBFHGLCSA-M Marvin 26.1 7 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InChI=1S/C85H168O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-31-38-44-50-56-62-68-74-81(85(87)88)83(86)75-69-63-57-51-45-39-32-28-30-37-43-49-55-61-67-73-80-77-82(80)78(3)71-65-59-53-47-41-35-33-34-40-46-52-58-64-70-76-84(89-5)79(4)72-66-60-54-48-42-36-29-23-21-19-17-15-13-11-9-7-2/h78-84,86H,6-77H2,1-5H3,(H,87,88)/p-1/t78?,79-,80?,81+,82?,83+,84-/m0/s1 C85H167O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19455 InChIKey HKLXNPORNMTNJJ-GANZWTRISA-M Marvin 26.1 7 2026-09-22 +CPD-19456 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC(C)CC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C86H169O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19456 InChI InChI=1S/C86H170O4/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-32-36-44-50-56-62-68-74-83(86(88)89)84(87)75-69-63-57-51-45-37-33-29-28-31-35-42-48-54-60-66-72-81-78-82(81)73-67-61-55-49-43-39-38-40-46-52-58-64-70-79(3)76-77-85(90-5)80(4)71-65-59-53-47-41-34-30-23-21-19-17-15-13-11-9-7-2/h79-85,87H,6-78H2,1-5H3,(H,88,89)/p-1/t79?,80-,81?,82?,83+,84+,85-/m0/s1 C86H169O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19456 InChIKey KDYXEOJBERYEPR-MZVGKBSZSA-M Marvin 26.1 7 2026-09-22 +CPD-19457 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C82H159O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19457 InChI InChI=1S/C82H160O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-29-36-42-48-54-60-66-72-79(82(85)86)81(84)74-68-62-56-50-44-38-30-26-28-34-40-46-52-58-64-70-77-75-78(77)71-65-59-53-47-41-35-31-32-37-43-49-55-61-67-73-80(83)76(3)69-63-57-51-45-39-33-27-21-19-17-15-13-11-9-7-5-2/h76-79,81,84H,4-75H2,1-3H3,(H,85,86)/p-1/t76-,77?,78?,79+,81+/m0/s1 C82H159O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19457 InChIKey TWLOFRDXDXQZKV-AQBSLDRCSA-M Marvin 26.1 7 2026-09-22 +CPD-19458 SMILE CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@H](O)CCCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC)C([O-])=O C84H165O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19458 InChI InChI=1S/C84H166O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-30-37-43-49-55-61-67-73-80(84(87)88)83(86)75-69-63-57-51-45-39-31-27-29-36-42-48-54-60-66-72-79-76-81(79)77(3)70-64-58-52-46-40-34-32-33-38-44-50-56-62-68-74-82(85)78(4)71-65-59-53-47-41-35-28-22-20-18-16-14-12-10-8-6-2/h77-83,85-86H,5-76H2,1-4H3,(H,87,88)/p-1/t77?,78-,79?,80+,81?,82-,83+/m0/s1 C84H165O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19458 InChIKey YTDPGVZFXDDCKQ-BCHPWMMUSA-M Marvin 26.1 7 2026-09-22 +CPD-1946 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@H](C)CO1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-1946 InChI 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IUPQMHDSCNSWML-VVWODWFVSA-A Marvin 26.1 7 2026-09-22 +CPD-19646 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H52N9O30P -14 Marvin 26.1 7 2026-09-22 +CPD-19646 InChI InChI=1S/C49H66N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,17,20,24-29,31-32,39,59-61,69H,4-16,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H52N9O30P -14 Marvin 26.1 7 2026-09-22 +CPD-19646 InChIKey HPFIKHMESBWRLP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-22 +CPD-19647 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H47N8O27P -12 Marvin 26.1 7 2026-09-22 +CPD-19647 InChI InChI=1S/C44H59N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,15,18,22-26,28-29,35,53-55,62H,4-14,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H47N8O27P -12 Marvin 26.1 7 2026-09-22 +CPD-19647 InChIKey RJVZEEWDGGGSDX-ONRGAHKZSA-B Marvin 26.1 7 2026-09-22 +CPD-19648 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H42N7O24P -10 Marvin 26.1 7 2026-09-22 +CPD-19648 InChI InChI=1S/C39H52N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,13,16,20-23,25-26,31,47-49,55H,4-12,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H42N7O24P -10 Marvin 26.1 7 2026-09-22 +CPD-19648 InChIKey OXPQDWMEOZNBJB-DKJXVAHLSA-D Marvin 26.1 7 2026-09-22 +CPD-19649 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H37N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-19649 InChI InChI=1S/C34H45N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,11,14,18-20,22-23,27,41-43,48H,4-10,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H37N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-19649 InChIKey ILOFAOJBISGTCU-LROHGRLLSA-F Marvin 26.1 7 2026-09-22 +CPD-19650 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C59H60N11O36P -18 Marvin 26.1 7 2026-09-22 +CPD-19650 InChI InChI=1S/C59H78N11O36P/c1-24(106-107(103,104)105-23-38(73)47(83)37(72)22-70-36-21-26(71)3-2-25(36)20-27-48(70)68-59(102)69-50(27)85)49(84)67-35(58(100)101)10-18-45(80)65-33(56(96)97)8-16-43(78)63-31(54(92)93)6-14-41(76)61-29(52(88)89)4-12-39(74)60-28(51(86)87)5-13-40(75)62-30(53(90)91)7-15-42(77)64-32(55(94)95)9-17-44(79)66-34(57(98)99)11-19-46(81)82/h2-3,20-21,24,28-35,37-38,47,72-73,83H,4-19,22-23H2,1H3,(H,60,74)(H,61,76)(H,62,75)(H,63,78)(H,64,77)(H,65,80)(H,66,79)(H,67,84)(H,81,82)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,103,104)(H2,68,69,85,102)/p-18/t24-,28-,29-,30-,31-,32-,33-,34-,35-,37-,38+,47-/m0/s1 C59H60N11O36P -18 Marvin 26.1 7 2026-09-22 +CPD-19650 InChIKey JJIDNFCADVAZEN-GBOUYPOGSA-A Marvin 26.1 7 2026-09-22 +CPD-19651 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C54H56N10O33P -15 Marvin 26.1 7 2026-09-22 +CPD-19651 InChI InChI=1S/C54H71N10O33P/c1-22(97-98(94,95)96-21-35(67)43(76)34(66)20-64-33-19-24(65)3-2-23(33)18-25-44(64)62-54(93)63-46(25)78)45(77)61-32(53(91)92)9-16-41(73)59-30(51(87)88)7-14-39(71)57-28(49(83)84)5-12-37(69)55-26(47(79)80)4-11-36(68)56-27(48(81)82)6-13-38(70)58-29(50(85)86)8-15-40(72)60-31(52(89)90)10-17-42(74)75/h2-3,18-19,22,26-32,34-35,43,66-67,76H,4-17,20-21H2,1H3,(H,55,69)(H,56,68)(H,57,71)(H,58,70)(H,59,73)(H,60,72)(H,61,77)(H,74,75)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,94,95)(H2,62,63,78,93)/p-15/t22-,26-,27-,28-,29-,30-,31-,32-,34-,35+,43-/m0/s1 C54H56N10O33P -15 Marvin 26.1 7 2026-09-22 +CPD-19651 InChIKey PGLYGHSKEVVDKK-VVWODWFVSA-A Marvin 26.1 7 2026-09-22 +CPD-19652 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C49H50N9O30P -14 Marvin 26.1 7 2026-09-22 +CPD-19652 InChI InChI=1S/C49H64N9O30P/c1-20(88-89(85,86)87-19-32(61)39(69)31(60)18-58-30-17-22(59)3-2-21(30)16-23-40(58)56-49(84)57-42(23)71)41(70)55-29(48(82)83)8-14-37(66)53-27(46(78)79)6-12-35(64)51-25(44(74)75)4-10-33(62)50-24(43(72)73)5-11-34(63)52-26(45(76)77)7-13-36(65)54-28(47(80)81)9-15-38(67)68/h2-3,16-17,20,24-29,31-32,39,60-61,69H,4-15,18-19H2,1H3,(H,50,62)(H,51,64)(H,52,63)(H,53,66)(H,54,65)(H,55,70)(H,67,68)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,85,86)(H2,56,57,71,84)/p-14/t20-,24-,25-,26-,27-,28-,29-,31-,32+,39-/m0/s1 C49H50N9O30P -14 Marvin 26.1 7 2026-09-22 +CPD-19652 InChIKey WVZFCCLLSBSRSP-RUNQWZMZSA-A Marvin 26.1 7 2026-09-22 +CPD-19653 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H45N8O27P -12 Marvin 26.1 7 2026-09-22 +CPD-19653 InChI InChI=1S/C44H57N8O27P/c1-18(79-80(76,77)78-17-29(55)35(62)28(54)16-52-27-15-20(53)3-2-19(27)14-21-36(52)50-44(75)51-38(21)64)37(63)49-26(43(73)74)7-12-33(59)47-24(41(69)70)5-10-31(57)45-22(39(65)66)4-9-30(56)46-23(40(67)68)6-11-32(58)48-25(42(71)72)8-13-34(60)61/h2-3,14-15,18,22-26,28-29,35,54-55,62H,4-13,16-17H2,1H3,(H,45,57)(H,46,56)(H,47,59)(H,48,58)(H,49,63)(H,60,61)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,76,77)(H2,50,51,64,75)/p-12/t18-,22-,23-,24-,25-,26-,28-,29+,35-/m0/s1 C44H45N8O27P -12 Marvin 26.1 7 2026-09-22 +CPD-19653 InChIKey JHNAKERUEGPTCQ-ONRGAHKZSA-B Marvin 26.1 7 2026-09-22 +CPD-19654 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C39H40N7O24P -10 Marvin 26.1 7 2026-09-22 +CPD-19654 InChI InChI=1S/C39H50N7O24P/c1-16(70-71(67,68)69-15-26(49)31(55)25(48)14-46-24-13-18(47)3-2-17(24)12-19-32(46)44-39(66)45-34(19)57)33(56)43-23(38(64)65)6-10-29(52)41-21(36(60)61)4-8-27(50)40-20(35(58)59)5-9-28(51)42-22(37(62)63)7-11-30(53)54/h2-3,12-13,16,20-23,25-26,31,48-49,55H,4-11,14-15H2,1H3,(H,40,50)(H,41,52)(H,42,51)(H,43,56)(H,53,54)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,67,68)(H2,44,45,57,66)/p-10/t16-,20-,21-,22-,23-,25-,26+,31-/m0/s1 C39H40N7O24P -10 Marvin 26.1 7 2026-09-22 +CPD-19654 InChIKey DMHVQGOWJGEJOL-DKJXVAHLSA-D Marvin 26.1 7 2026-09-22 +CPD-19655 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-19655 InChI InChI=1S/C34H43N6O21P/c1-14(29(49)37-20(33(55)56)5-8-25(45)35-18(31(51)52)4-7-24(44)36-19(32(53)54)6-9-26(46)47)61-62(58,59)60-13-23(43)27(48)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)50/h2-3,10-11,14,18-20,22-23,27,42-43,48H,4-9,12-13H2,1H3,(H,35,45)(H,36,44)(H,37,49)(H,46,47)(H,51,52)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,50,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-19655 InChIKey LALSYVIZWOHSSQ-LROHGRLLSA-F Marvin 26.1 7 2026-09-22 +CPD-19657 SMILE CC(C)CCCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19657 InChI InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1 C15H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19657 InChIKey ZOCYQVNGROEVLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19659 SMILE CCCCCCCCCCCCC([O-])=O C13H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19659 InChI InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)/p-1 C13H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19659 InChIKey SZHOJFHSIKHZHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19660 SMILE CC(C)CCCCCCCCCCC([O-])=O C14H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19660 InChI InChI=1S/C14H28O2/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)/p-1 C14H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19660 InChIKey YYVJAABUJYRQJO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19661 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)N=C([O-])C2=Cc2ccc(OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3[N-]C(=[NH2+])N=C4[O-])cc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C39H39N10O25P2 -9 Marvin 26.1 7 2026-09-22 +CPD-19661 InChI InChI=1S/C39H48N10O25P2/c1-14(32(58)43-19(37(63)64)4-6-24(52)42-18(36(61)62)5-7-25(53)54)73-75(66,67)70-11-22(51)27(55)21(50)10-48-20-9-16(3-2-15(20)8-17-30(48)45-39(65)47-33(17)59)74-76(68,69)71-12-23-28(56)29(57)35(72-23)49-13-41-26-31(49)44-38(40)46-34(26)60/h2-3,8-9,13-14,18-19,21-23,27-29,35,50-51,55-57H,4-7,10-12H2,1H3,(H11,40,42,43,44,46,47,52,53,54,58,59,60,61,62,63,64,65,66,67,68,69)/p-9/t14-,18-,19-,21-,22+,23+,27-,28+,29+,35+/m0/s1 C39H40N10O25P2 -8 Marvin 26.1 7 2026-09-22 +CPD-19661 InChIKey AGIBFKDQHBKZJS-BANWBAIDSA-E Marvin 26.1 7 2026-09-22 +CPD-19662 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H94O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19662 InChI InChI=1S/C46H95O9P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-31-52-35-45(36-55-56(50,51)54-34-44(48)33-47)53-32-30-46(10,49)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-45,47-49H,11-36H2,1-10H3,(H,50,51)/p-1/t39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 C46H94O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19662 InChIKey BIVFMXPCWMONSY-XHQCNPPWSA-M Marvin 26.1 7 2026-09-22 +CPD-19664 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OCC[NH3+])OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C45H94NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-19664 InChI InChI=1S/C45H94NO7P/c1-37(2)17-11-19-39(5)21-13-23-41(7)24-15-26-43(9)28-32-50-35-44(36-53-54(48,49)52-34-31-46)51-33-30-45(10,47)29-16-27-42(8)25-14-22-40(6)20-12-18-38(3)4/h37-44,47H,11-36,46H2,1-10H3,(H,48,49)/t39-,40-,41-,42-,43-,44+,45-/m1/s1 C45H94NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-19664 InChIKey VUKYXYWCFFKPMX-ARNVMZJBSA-N Marvin 26.1 7 2026-09-22 +CPD-19666 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C46H93NO9P -1 Marvin 26.1 7 2026-09-22 +CPD-19666 InChI InChI=1S/C46H94NO9P/c1-36(2)17-11-19-38(5)21-13-23-40(7)24-15-26-42(9)28-31-53-33-43(34-55-57(51,52)56-35-44(47)45(48)49)54-32-30-46(10,50)29-16-27-41(8)25-14-22-39(6)20-12-18-37(3)4/h36-44,50H,11-35,47H2,1-10H3,(H,48,49)(H,51,52)/p-1/t38-,39-,40-,41-,42-,43+,44+,46-/m1/s1 C46H93NO9P -1 Marvin 26.1 7 2026-09-22 +CPD-19666 InChIKey YALRQOMGANIIQK-QQLPJPLTSA-M Marvin 26.1 7 2026-09-22 +CPD-19667 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCCC(C)(O)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C49H98O12P -1 Marvin 26.1 7 2026-09-22 +CPD-19667 InChI InChI=1S/C49H99O12P/c1-35(2)17-11-19-37(5)21-13-23-39(7)24-15-26-41(9)28-31-58-33-42(34-60-62(56,57)61-48-46(53)44(51)43(50)45(52)47(48)54)59-32-30-49(10,55)29-16-27-40(8)25-14-22-38(6)20-12-18-36(3)4/h35-48,50-55H,11-34H2,1-10H3,(H,56,57)/p-1/t37-,38-,39-,40-,41-,42+,43-,44-,45+,46-,47-,48-,49-/m1/s1 C49H98O12P -1 Marvin 26.1 7 2026-09-22 +CPD-19667 InChIKey BIMQTAPDDPVEMF-GDTUEYJVSA-M Marvin 26.1 7 2026-09-22 +CPD-19668 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1[NH3+])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C55H110NO15P 0 Marvin 26.1 7 2026-09-22 +CPD-19668 InChI InChI=1S/C55H110NO15P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-66-34-44(67-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4)35-68-72(64,65)71-54-52(63)50(61)49(60)51(62)53(54)70-55-46(56)48(59)47(58)45(33-57)69-55/h36-55,57-63H,11-35,56H2,1-10H3,(H,64,65)/t38-,39-,40-,41-,42-,43-,44+,45-,46-,47-,48-,49+,50+,51-,52-,53-,54+,55-/m1/s1 C55H110NO15P 0 Marvin 26.1 7 2026-09-22 +CPD-19668 InChIKey BOYNQRHLLKMTHA-IWRKNVKKSA-N Marvin 26.1 7 2026-09-22 +CPD-19669 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C57H110NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-19669 InChI InChI=1S/C57H112NO16P/c1-37(2)18-12-20-39(5)22-14-24-41(7)26-16-28-43(9)30-32-69-35-46(70-33-31-44(10)29-17-27-42(8)25-15-23-40(6)21-13-19-38(3)4)36-71-75(67,68)74-56-54(66)52(64)51(63)53(65)55(56)73-57-48(58-45(11)60)50(62)49(61)47(34-59)72-57/h37-44,46-57,59,61-66H,12-36H2,1-11H3,(H,58,60)(H,67,68)/p-2/t39-,40-,41-,42-,43-,44-,46+,47-,48+,49-,50+,51+,52+,53-,54-,55-,56+,57-/m1/s1 C57H110NO16P -2 Marvin 26.1 7 2026-09-22 +CPD-19669 InChIKey LYHPPUKKSPCPMA-WLZXSAQFSA-L Marvin 26.1 7 2026-09-22 +CPD-19670 SMILE CC(C)C[*]CCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C53H78O8R 0 Marvin 26.1 7 2026-09-22 +CPD-19671 SMILE CC(C)CCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C59H90O8 0 Marvin 26.1 7 2026-09-22 +CPD-19671 InChI InChI=1S/C59H90O8/c1-41(2)24-18-16-14-13-15-17-19-31-53(61)65-40-52-54(62)55(63)56(64)57(67-52)66-49-37-47(8)51(59(11,12)39-49)35-33-45(6)30-23-28-43(4)26-21-20-25-42(3)27-22-29-44(5)32-34-50-46(7)36-48(60)38-58(50,9)10/h20-23,25-30,32-35,41,48-49,52,54-57,60,62-64H,13-19,24,31,36-40H2,1-12H3/b21-20+,27-22+,28-23+,34-32+,35-33+,42-25+,43-26+,44-29+,45-30+/t48-,49-,52-,54-,55+,56-,57?/m1/s1 C59H90O8 0 Marvin 26.1 7 2026-09-22 +CPD-19671 InChIKey HHINJQKIQDURLW-UKHFUHSISA-N Marvin 26.1 7 2026-09-22 +CPD-19672 SMILE CC(C)CCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C61H94O8 0 Marvin 26.1 7 2026-09-22 +CPD-19672 InChI InChI=1S/C61H94O8/c1-43(2)26-20-18-16-14-13-15-17-19-21-33-55(63)67-42-54-56(64)57(65)58(66)59(69-54)68-51-39-49(8)53(61(11,12)41-51)37-35-47(6)32-25-30-45(4)28-23-22-27-44(3)29-24-31-46(5)34-36-52-48(7)38-50(62)40-60(52,9)10/h22-25,27-32,34-37,43,50-51,54,56-59,62,64-66H,13-21,26,33,38-42H2,1-12H3/b23-22+,29-24+,30-25+,36-34+,37-35+,44-27+,45-28+,46-31+,47-32+/t50-,51-,54-,56-,57+,58-,59?/m1/s1 C61H94O8 0 Marvin 26.1 7 2026-09-22 +CPD-19672 InChIKey GUHDWRQBJQZYHJ-MLJONORXSA-N Marvin 26.1 7 2026-09-22 +CPD-19673 SMILE CC(C)CCCCCCCCCCCCCC(=O)OC[C@H]1OC(O[C@@H]2CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C2)[C@H](O)[C@@H](O)[C@@H]1O C63H98O8 0 Marvin 26.1 7 2026-09-22 +CPD-19673 InChI InChI=1S/C63H98O8/c1-45(2)28-22-20-18-16-14-13-15-17-19-21-23-35-57(65)69-44-56-58(66)59(67)60(68)61(71-56)70-53-41-51(8)55(63(11,12)43-53)39-37-49(6)34-27-32-47(4)30-25-24-29-46(3)31-26-33-48(5)36-38-54-50(7)40-52(64)42-62(54,9)10/h24-27,29-34,36-39,45,52-53,56,58-61,64,66-68H,13-23,28,35,40-44H2,1-12H3/b25-24+,31-26+,32-27+,38-36+,39-37+,46-29+,47-30+,48-33+,49-34+/t52-,53-,56-,58-,59+,60-,61?/m1/s1 C63H98O8 0 Marvin 26.1 7 2026-09-22 +CPD-19673 InChIKey NYTQKXXVJXMQSW-KSJJUONRSA-N Marvin 26.1 7 2026-09-22 +CPD-19674 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCC\C=C\CCCCCC C73H132O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19674 InChI InChI=1S/C73H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)83-63-68(89-72(77)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)65-87-91(79,80)85-61-67(74)62-86-92(81,82)88-66-69(90-73(78)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)64-84-71(76)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-32,67-69,74H,5-24,33-66H2,1-4H3,(H,79,80)(H,81,82)/p-2/b29-25+,30-26+,31-27+,32-28+/t68-,69-/m1/s1 C73H132O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19674 InChIKey UYSHBKYVDAZLKJ-FADMWBLTSA-L Marvin 26.1 7 2026-09-22 +CPD-19675 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCCCC\C=C\CCCCCC)OC(=O)CCCCCCCCC\C=C\CCCCCC C81H148O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19675 InChI 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InChI=1S/C65H126O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-62(67)75-55-60(81-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)57-79-83(71,72)77-53-59(66)54-78-84(73,74)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h59-61,66H,5-58H2,1-4H3,(H,71,72)(H,73,74)/p-2/t60-,61-/m1/s1 C65H124O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19676 InChIKey SDCJNZZAOLRVCP-GTOSQJSUSA-L Marvin 26.1 7 2026-09-22 +CPD-19677 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC C34H66O10P -1 Marvin 26.1 7 2026-09-22 +CPD-19677 InChI InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/p-1/t31-,32+/m0/s1 C34H66O10P -1 Marvin 26.1 7 2026-09-22 +CPD-19677 InChIKey BPHQZTVXXXJVHI-AJQTZOPKSA-M Marvin 26.1 7 2026-09-22 +CPD-19679 SMILE OC[C@H](O)[C@H]1O[C@H](OC[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](O)(O[C@@H]4[C@H](O)CO)C([O-])=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)O[C@H]([C@@H](O)CO)[C@H]3OP([O-])([O-])=O)[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO[C@H]5OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C68H110O65P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19679 InChI InChI=1S/C68H116O65P2/c69-3-14(77)44-35(93)32(90)38(96)58(120-44)113-10-19(82)48-56(133-135(110,111)112)53(43(101)63(123-48)127-52-42(100)62(122-47(17(80)6-72)55(52)132-134(107,108)109)124-50-20(2-67(106,65(102)103)130-49(50)18(81)7-73)129-68(66(104)105)1-13(76)25(83)46(131-68)16(79)5-71)126-61-41(99)51(29(87)24(119-61)12-114-57-37(95)30(88)26(84)21(8-74)116-57)125-64-54(34(92)27(85)22(9-75)117-64)128-60-40(98)31(89)28(86)23(118-60)11-115-59-39(97)33(91)36(94)45(121-59)15(78)4-70/h13-64,69-101,106H,1-12H2,(H,102,103)(H,104,105)(H2,107,108,109)(H2,110,111,112)/p-6/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40-,41-,42+,43+,44-,45?,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62-,63+,64+,67-,68-/m1/s1 C68H110O65P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19679 InChIKey TYIOILMMIYANOW-HVOLBWKXSA-H Marvin 26.1 7 2026-09-22 +CPD-19682 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-22 +CPD-19682 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-22 +CPD-19682 InChIKey FSMCJUNYLQOAIM-HUAQYVKVSA-N Marvin 26.1 7 2026-09-22 +CPD-19683 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O C30H50N3O21R 0 Marvin 26.1 7 2026-09-22 +CPD-19684 SMILE CCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C12H26NO2 1 Marvin 26.1 7 2026-09-22 +CPD-19684 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-12(15)11(13)10-14/h8-9,11-12,14-15H,2-7,10,13H2,1H3/p+1/b9-8+/t11-,12+/m0/s1 C12H26NO2 1 Marvin 26.1 7 2026-09-22 +CPD-19684 InChIKey NCNKWPUJUUMFNR-VDTGWRSZSA-O Marvin 26.1 7 2026-09-22 +CPD-19686 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C25H41N3O17R3 1 Marvin 26.1 7 2026-09-22 +CPD-19687 SMILE CC([O-])=N[C@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C15H20NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19687 InChI InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18)/p-1/t11-,12-,13-,14-,15-/m1/s1 C15H20NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19687 InChIKey SKOZFDIGKDPQBO-KJWHEZOQSA-M Marvin 26.1 7 2026-09-22 +CPD-19688 SMILE CC[C@H](C)[C@@H]1[NH+]=C(O)[C-](C(C)=O)C1=O C10H15NO3 0 Marvin 26.1 7 2026-09-22 +CPD-19688 InChI InChI=1S/C10H14NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8H,4H2,1-3H3,(H,11,14)/q-1/p+1/t5-,8-/m0/s1 C10H15NO3 0 Marvin 26.1 7 2026-09-22 +CPD-19688 InChIKey RMVICHDKDSPVFL-XNCJUZBTSA-O Marvin 26.1 7 2026-09-22 +CPD-19689 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-22 +CPD-19689 InChI InChI=1S/C30H50O9/c1-15(4-9-24(34)39-28-27(37)26(36)25(35)22(14-31)38-28)19-7-8-20-18-6-5-16-12-17(32)10-11-29(16,2)21(18)13-23(33)30(19,20)3/h15-23,25-28,31-33,35-37H,4-14H2,1-3H3/t15-,16-,17-,18+,19-,20+,21+,22-,23+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-22 +CPD-19689 InChIKey LPVGHTWOGSYJGC-AAEPZSDASA-N Marvin 26.1 7 2026-09-22 +CPD-19690 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C30H50O9 0 Marvin 26.1 7 2026-09-22 +CPD-19690 InChI InChI=1S/C30H50O9/c1-15(4-7-23(34)39-28-27(37)26(36)25(35)22(14-31)38-28)18-5-6-19-24-20(9-11-30(18,19)3)29(2)10-8-17(32)12-16(29)13-21(24)33/h15-22,24-28,31-33,35-37H,4-14H2,1-3H3/t15-,16+,17-,18-,19+,20+,21-,22-,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O9 0 Marvin 26.1 7 2026-09-22 +CPD-19690 InChIKey BRTVMMVBEPKHFJ-QJQBQIMMSA-N Marvin 26.1 7 2026-09-22 +CPD-19691 SMILE C[C@H](CCC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C30H50O10 0 Marvin 26.1 7 2026-09-22 +CPD-19691 InChI InChI=1S/C30H50O10/c1-14(4-7-23(35)40-28-27(38)26(37)25(36)21(13-31)39-28)17-5-6-18-24-19(12-22(34)30(17,18)3)29(2)9-8-16(32)10-15(29)11-20(24)33/h14-22,24-28,31-34,36-38H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21-,22+,24+,25+,26+,27-,28+,29+,30-/m1/s1 C30H50O10 0 Marvin 26.1 7 2026-09-22 +CPD-19691 InChIKey ACXJWSBMVQOROW-TVJXPAMASA-N Marvin 26.1 7 2026-09-22 +CPD-19692 SMILE OC[C@H](O)[C@@H](O)C(=O)C(=O)C([O-])=O C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19692 InChI InChI=1S/C6H8O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,7-9H,1H2,(H,12,13)/p-1/t2-,3+/m0/s1 C6H7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19692 InChIKey GJQWCDSAOUMKSE-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +CPD-19693 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19693 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11-,14+,15-,16-,17+,18-,19-,21-/m1/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19693 InChIKey WAFROVLSXQEOIX-FMTQOTBGSA-H Marvin 26.1 7 2026-09-22 +CPD-19694 SMILE C[C@H]1OC(O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C13H17N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-19694 InChI InChI=1S/C13H20N2O8/c1-5-9(15-8(18)4-3-7(17)12(20)21)11(19)10(13(22)23-5)14-6(2)16/h5,9-11,13,19,22H,3-4H2,1-2H3,(H,14,16)(H,15,18)(H,20,21)/p-3/t5-,9+,10-,11+,13?/m1/s1 C13H17N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-19694 InChIKey MVJGLNHYZCBMLN-DDDNBPGNSA-K Marvin 26.1 7 2026-09-22 +CPD-19695 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19695 InChI InChI=1S/C15H25N3O15P2/c1-5-8(16)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(19)17-15(18)24/h2-3,5-6,8-14,20-23H,4,16H2,1H3,(H,25,26)(H,27,28)(H,17,19,24)/p-2/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H23N3O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19695 InChIKey HZXAVZMSVAEUFS-ABVWGUQPSA-L Marvin 26.1 7 2026-09-22 +CPD-19697 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19697 InChI InChI=1S/C20H29N3O19P2/c1-7-12(21-10(25)3-2-8(24)18(31)32)14(28)16(30)19(39-7)41-44(36,37)42-43(34,35)38-6-9-13(27)15(29)17(40-9)23-5-4-11(26)22-20(23)33/h4-5,7,9,12-17,19,27-30H,2-3,6H2,1H3,(H,21,25)(H,31,32)(H,34,35)(H,36,37)(H,22,26,33)/p-5/t7-,9-,12+,13-,14+,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19697 InChIKey BEKACXKDEJMBLQ-VHPPXOPFSA-I Marvin 26.1 7 2026-09-22 +CPD-19698 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C([O-])CCC(=O)C([O-])=O C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19698 InChI InChI=1S/C22H32N4O19P2/c1-8-14(24-12(29)4-3-10(28)20(34)35)17(32)15(23-9(2)27)21(42-8)44-47(39,40)45-46(37,38)41-7-11-16(31)18(33)19(43-11)26-6-5-13(30)25-22(26)36/h5-6,8,11,14-19,21,31-33H,3-4,7H2,1-2H3,(H,23,27)(H,24,29)(H,34,35)(H,37,38)(H,39,40)(H,25,30,36)/p-6/t8-,11+,14-,15+,16+,17-,18+,19+,21+/m0/s1 C22H26N4O19P2 -6 Marvin 26.1 7 2026-09-22 +CPD-19698 InChIKey WAFROVLSXQEOIX-XXUJKASMSA-H Marvin 26.1 7 2026-09-22 +CPD-19699 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C([O-])CCC(=O)C([O-])=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19699 InChI InChI=1S/C19H27N3O19P2/c23-8(17(30)31)1-2-10(24)20-7-5-37-18(15(29)12(7)26)40-43(35,36)41-42(33,34)38-6-9-13(27)14(28)16(39-9)22-4-3-11(25)21-19(22)32/h3-4,7,9,12-16,18,26-29H,1-2,5-6H2,(H,20,24)(H,30,31)(H,33,34)(H,35,36)(H,21,25,32)/p-5/t7-,9+,12-,13+,14+,15+,16+,18+/m0/s1 C19H22N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD-19699 InChIKey DLGCWDASRUJGOT-FOSRMHLYSA-I Marvin 26.1 7 2026-09-22 +CPD-19700 SMILE C[C@@H]1O[C@@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-19700 InChI InChI=1S/C20H35NO15/c1-5-10(25)14(29)15(30)20(32-5)36-17-16(12(27)8(4-23)33-18(17)31)35-19-9(21-6(2)24)13(28)11(26)7(3-22)34-19/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/p-1/t5-,7+,8+,9+,10+,11-,12-,13+,14+,15-,16-,17+,18?,19+,20-/m0/s1 C20H34NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-19700 InChIKey HUMHYXGDUOGHTG-HEZXSMHISA-M Marvin 26.1 7 2026-09-22 +CPD-19701 SMILE C[C@@H]1O[C@H](O[C@H]2C(O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O15 0 Marvin 26.1 7 2026-09-22 +CPD-19701 InChI InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12-,13+,14-,15+,16?,17+,18+/m0/s1 C18H32O15 0 Marvin 26.1 7 2026-09-22 +CPD-19701 InChIKey XNBZPOHDTUWNMW-PZXCPTAESA-N Marvin 26.1 7 2026-09-22 +CPD-19703 SMILE C1C=NC=N1 C3H4N2 0 Marvin 26.1 7 2026-09-22 +CPD-19703 InChI InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 C3H4N2 0 Marvin 26.1 7 2026-09-22 +CPD-19703 InChIKey LGRQUXHYJBFGTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19704 SMILE Cc1cn(C)c[nH+]1 C5H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-19704 InChI InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4H,1-2H3/p+1 C5H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-19704 InChIKey BLHTXORQJNCSII-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-19705 SMILE COc1cc2OC(=C)C([O-])=[NH+]c2c(c1)C(=O)O[C@H]1COC(=O)C[C@H]([NH3+])c2cc(O)c(O[C@@H]3C#CC=C1C#CC1=CC=C[C@]31O[C@@H]1OC(C)(C)[C@H]([C@@H](O)[C@H]1O)[NH+](C)C)c(Cl)c2 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-22 +CPD-19705 InChI InChI=1S/C43H42ClN3O13/c1-21-39(52)46-34-26(17-25(54-6)18-30(34)56-21)40(53)57-31-20-55-33(49)19-28(45)23-15-27(44)37(29(48)16-23)58-32-11-7-9-22(31)12-13-24-10-8-14-43(24,32)60-41-36(51)35(50)38(47(4)5)42(2,3)59-41/h8-10,14-18,28,31-32,35-36,38,41,48,50-51H,1,19-20,45H2,2-6H3,(H,46,52)/p+2/b22-9+/t28-,31-,32+,35-,36+,38-,41-,43+/m0/s1 C43H44ClN3O13 2 Marvin 26.1 7 2026-09-22 +CPD-19705 InChIKey DGGZCXUXASNDAC-QQNGCVSVSA-P Marvin 26.1 7 2026-09-22 +CPD-19706 SMILE [NH3+]CC[C@@H](O)C[C@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19706 InChI InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5+/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19706 InChIKey ASYBZHICIMVQII-UHNVWZDZSA-O Marvin 26.1 7 2026-09-22 +CPD-19707 SMILE [O-]P([O-])(=O)OP([O-])(=O)OCC=C C3H5O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19707 InChI InChI=1S/C3H8O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h2H,1,3H2,(H,7,8)(H2,4,5,6)/p-3 C3H5O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19707 InChIKey HGLAYHSJJRYIBI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-19709 SMILE [O-]C(=O)C(=[NH2+])C(C(C(=[NH2+])C([O-])=O)c1c[nH]c2c(Cl)cccc12)c1c[nH]c2c(Cl)cccc12 C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19709 InChI InChI=1S/C22H16Cl2N4O4/c23-13-5-1-3-9-11(7-27-19(9)13)15(17(25)21(29)30)16(18(26)22(31)32)12-8-28-20-10(12)4-2-6-14(20)24/h1-8,15-16,25-28H,(H,29,30)(H,31,32) C22H16Cl2N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19709 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19710 SMILE CC1=C(CCC([O-])=O)/C(/N\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H37N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19710 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,36,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,31-16+,32-17+ C35H37N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19710 InChIKey LNLKRZRJLBQVMC-PTDANVBZSA-M Marvin 26.1 7 2026-09-22 +CPD-19711 SMILE [Fe++].Cc1cc2cc3[nH]c(cc4nc(cc5[nH]c(cc5C)cc1n2)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C30H28FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19711 InChI InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; C30H28FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19711 InChIKey KSKUTEJBGKKMSY-RWRCOHKGSA-L Marvin 26.1 7 2026-09-22 +CPD-19712 SMILE [Fe++].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3CC C34H36FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19712 InChI InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H36FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19712 InChIKey WUWYLLSATWGBJB-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +CPD-19713 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-19713 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b25-13-,26-14-,29-15- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-19713 InChIKey TXGRNAAVTFLEFF-IONLHYSMSA-K Marvin 26.1 7 2026-09-22 +CPD-19714 SMILE CC1C([O-])=NC(\C=C2/[NH+]=C(/C=C3\[N-]\C(=C/C4=NC(=O)C(C)=C4CCC([O-])=O)C(CCC([O-])=O)=C3C)C(C=C)=C2C)=C1C=C C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-19714 InChI InChI=1S/C33H34N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,13-15,18H,1-2,9-12H2,3-6H3,(H4,34,35,36,37,38,39,40,41,42,43)/p-3/b24-14- C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-19714 InChIKey LTJDYHCOXKWPDD-OYKKKHCWSA-K Marvin 26.1 7 2026-09-22 +CPD-19715 SMILE CC1=C(C=C)\C(=C/C2=[NH+]/C(=C/C3N=C(C(=O)c4[nH]c(C=O)c(C=C)c4C)C(C)=C3CCC([O-])=O)/C(CCC([O-])=O)=C2C)N=C1[O-] C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19715 InChI InChI=1S/C34H34N4O7/c1-7-20-17(4)31(37-28(20)15-39)33(44)32-18(5)23(10-12-30(42)43)27(36-32)14-26-22(9-11-29(40)41)16(3)24(35-26)13-25-21(8-2)19(6)34(45)38-25/h7-8,13-15,27,37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19715 InChIKey RQEKUBKDCOYUDD-BKHCZYBLSA-L Marvin 26.1 7 2026-09-22 +CPD-19716 SMILE CC1=C(C=C)C([O-])=N\C1=C\C1=[NH+]\C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19716 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-19716 InChIKey FGIWERLBODFBEY-BKHCZYBLSA-L Marvin 26.1 7 2026-09-22 +CPD-19719 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c([o+]c5nc(cc1n2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC([O-])=O C33H31FeN4O5 1 Marvin 26.1 7 2026-09-22 +CPD-19719 InChI InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+2/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-; C33H31FeN4O5 1 Marvin 26.1 7 2026-09-22 +CPD-19719 InChIKey JFGVATQDLBFQRV-HPQJSUICSA-M Marvin 26.1 7 2026-09-22 +CPD-19720 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(c(C=C)c4C)c(O)c4nc(cc1n2)c(C=C)c4C)c(C)c3CCC([O-])=O C34H32FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-19720 InChI InChI=1S/C34H34N4O5.Fe/c1-7-20-19(6)32-34(43)33-21(8-2)16(3)26(37-33)13-24-17(4)22(9-11-30(39)40)28(35-24)15-29-23(10-12-31(41)42)18(5)25(36-29)14-27(20)38-32;/h7-8,13-15,35,37,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; C34H32FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-19720 InChIKey QPGQTUSOXCVFSH-CEPNNTPPSA-L Marvin 26.1 7 2026-09-22 +CPD-19721 SMILE [Fe+4].CC1=C(CCC([O-])=O)C(NC1=Cc1[nH]c(O)c(C=C)c1C)=CC1=[NH+]C(=CC2=NC(=O)C(C)=C2C=C)C(C)=C1CCC([O-])=O C33H33FeN4O6 3 Marvin 26.1 7 2026-09-22 +CPD-19721 InChI InChI=1S/C33H34N4O6.Fe/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34,36,43H,1-2,9-12H2,3-6H3,(H,38,39)(H,40,41);/q;+4/p-1 C33H33FeN4O6 3 Marvin 26.1 7 2026-09-22 +CPD-19721 InChIKey XXOITVGEWKPUBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19722 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-19722 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(34-27(20)14-26-17(4)21(8-2)33(43)36-26)13-25-18(5)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)32(42)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-19722 InChIKey MNGDAXJRPWAIKA-MGYGENIDSA-J Marvin 26.1 7 2026-09-22 +CPD-19723 SMILE O[C@@H]1C([O-])=C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3R9 -1 Marvin 26.1 7 2026-09-22 +CPD-19724 SMILE OC1=C([O-])C(Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H2O3R9 -1 Marvin 26.1 7 2026-09-22 +CPD-19725 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)cc1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19725 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13,16-20H/p-1/t13-/m0/s1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19725 InChIKey GMICVRNSOOSANN-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +CPD-19726 SMILE O[C@@H]1C([O-])=C(Oc2cc(O)cc(O)c12)c1ccc(O)c(O)c1 C15H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19726 InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13,16-21H/p-1/t13-/m0/s1 C15H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19726 InChIKey YAAGNRWEJSZFLV-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +CPD-19727 SMILE [O-]C(=O)C[C@H]1CCC(=O)[C@@H]1C\C=C/CCOS([O-])(=O)=O C12H16O7S -2 Marvin 26.1 7 2026-09-22 +CPD-19727 InChI InChI=1S/C12H18O7S/c13-11-6-5-9(8-12(14)15)10(11)4-2-1-3-7-19-20(16,17)18/h1-2,9-10H,3-8H2,(H,14,15)(H,16,17,18)/p-2/b2-1-/t9-,10-/m1/s1 C12H16O7S -2 Marvin 26.1 7 2026-09-22 +CPD-19727 InChIKey MLUJBNROAVANKK-BSANDHCLSA-L Marvin 26.1 7 2026-09-22 +CPD-19728 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-19728 InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3-/t11-,12-/m1/s1 C16H21NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-19728 InChIKey TVRBFBSVUYCAKT-OPVGQWETSA-L Marvin 26.1 7 2026-09-22 +CPD-19730 SMILE [O-]C(=O)C(Cl)C1OC(=O)C(Cl)=C1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19730 InChI InChI=1S/C6H4Cl2O4/c7-2-1-3(12-6(2)11)4(8)5(9)10/h1,3-4H,(H,9,10)/p-1 C6H3Cl2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19730 InChIKey CQADNSGGFXZZFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19731 SMILE [O-]C(=O)CC(=O)CC(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19731 InChI InChI=1S/C6H7ClO5/c7-4(6(11)12)1-3(8)2-5(9)10/h4H,1-2H2,(H,9,10)(H,11,12)/p-2 C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19731 InChIKey AGYBQSPDIOHNKV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19732 SMILE [O-]C(=O)C(Cl)CC(=O)C(Cl)C([O-])=O C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-19732 InChI InChI=1S/C6H6Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h2,4H,1H2,(H,10,11)(H,12,13)/p-2 C6H4Cl2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-19732 InChIKey LCFJCOJXWUVGNY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19733 SMILE O\C(\C=C/C([O-])=O)=C(/Cl)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19733 InChI InChI=1S/C6H5ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-2,8H,(H,9,10)(H,11,12)/p-2/b2-1-,5-3- C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19733 InChIKey KHWHQPFTGLTZEN-NWJCXACMSA-L Marvin 26.1 7 2026-09-22 +CPD-19734 SMILE OC(\C=C/C([O-])=O)C(Cl)C([O-])=O C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19734 InChI InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h1-3,5,8H,(H,9,10)(H,11,12)/p-2/b2-1- C6H5ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19734 InChIKey MMZKOYLBMYQCEQ-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +CPD-19735 SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-22 +CPD-19735 InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-22 +CPD-19735 InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-22 +CPD-19737 SMILE CCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C10H19NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19737 InChI InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/t8-/m1/s1 C10H19NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19737 InChIKey UFAHZIUFPNSHSL-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD-19738 SMILE CCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C11H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19738 InChI InChI=1S/C11H21NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1 C11H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19738 InChIKey QWYFHHGCZUCMBN-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD-19739 SMILE CCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C13H25NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19739 InChI InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/t11-/m1/s1 C13H25NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19739 InChIKey VVPRQWTYSNDTEA-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +CPD-19740 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C21H41NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19740 InChI InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3/t19-/m1/s1 C21H41NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19740 InChIKey PSHXNVGSVNEJBD-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +CPD-19741 SMILE CCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C17H33NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19741 InChI InChI=1S/C17H33NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h15H,5-14H2,1-4H3/t15-/m1/s1 C17H33NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19741 InChIKey LZOSYCMHQXPBFU-OAHLLOKOSA-N Marvin 26.1 7 2026-09-22 +CPD-19742 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H49NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19742 InChI InChI=1S/C25H49NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h23H,5-22H2,1-4H3/t23-/m1/s1 C25H49NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19742 InChIKey FNPHNLNTJNMAEE-HSZRJFAPSA-N Marvin 26.1 7 2026-09-22 +CPD-19743 SMILE CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C19H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19743 InChI InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 C19H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-19743 InChIKey FUJLYHJROOYKRA-QGZVFWFLSA-N Marvin 26.1 7 2026-09-22 +CPD-19745 SMILE [O-]P([O-])(=O)OCC=O C2H3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-19745 InChI InChI=1S/C2H5O5P/c3-1-2-7-8(4,5)6/h1H,2H2,(H2,4,5,6)/p-2 C2H3O5P -2 Marvin 26.1 7 2026-09-22 +CPD-19745 InChIKey LSAQVYAXNBXMMR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19746 SMILE [O-]P([O-])(=O)OP([O-])(=O)OP([O-])(=O)OCC=O C2H3O11P3 -4 Marvin 26.1 7 2026-09-22 +CPD-19746 InChI InChI=1S/C2H7O11P3/c3-1-2-11-15(7,8)13-16(9,10)12-14(4,5)6/h1H,2H2,(H,7,8)(H,9,10)(H2,4,5,6)/p-4 C2H3O11P3 -4 Marvin 26.1 7 2026-09-22 +CPD-19746 InChIKey YCHNXNZRJSWRAB-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD-19747 SMILE CC([NH3+])CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-19747 InChI InChI=1S/C25H43N8O17P3S/c1-13(26)8-16(35)54-7-6-28-15(34)4-5-29-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,36-37H,4-10,26H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-4/t13?,14-,18-,19-,20+,24-/m1/s1 C25H39N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-19747 InChIKey CCSDHAPTHIKZLY-RMNRSTNRSA-J Marvin 26.1 7 2026-09-22 +CPD-19749 SMILE OCc1ccccc1C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19749 InChI InChI=1S/C8H8O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19749 InChIKey MGMNPSAERQZUIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19751 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-19751 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-19751 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19752 SMILE Oc1ccc(F)cc1O C6H5FO2 0 Marvin 26.1 7 2026-09-22 +CPD-19752 InChI InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H C6H5FO2 0 Marvin 26.1 7 2026-09-22 +CPD-19752 InChIKey NFWGQJUHSAGJBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19753 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19753 InChI InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/p-1/t3-,5-,6-,7-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19753 InChIKey KYQCXUMVJGMDNG-SHUUEZRQSA-M Marvin 26.1 7 2026-09-22 +CPD-19754 SMILE N[C@@H](C[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-19754 InChI InChI=1S/C8H14N2O6/c9-4(7(13)14)3-10-5(8(15)16)1-2-6(11)12/h4-5,10H,1-3,9H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t4-,5-/m0/s1 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-19754 InChIKey XYQHCOGLGSNTNV-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +CPD-19755 SMILE CC1=[NH+]C[C@H](O)[C@H](N1)C([O-])=O C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-19755 InChI InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1 C6H10N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-19755 InChIKey KIIBBJKLKFTNQO-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +CPD-19757 SMILE CC([O-])=N[C@@H](CC[NH3+])C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19757 InChI InChI=1S/C6H12N2O3/c1-4(9)8-5(2-3-7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/p-1/t5-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19757 InChIKey SUUKRBBXVBJLSS-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-19758 SMILE O[C@@H]1[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +CPD-19758 InChI InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/p-1/t4-,6-,7-,10-/m1/s1 C10H10N4O7P -1 Marvin 26.1 7 2026-09-22 +CPD-19758 InChIKey DMJWGQPYNRPLGA-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-19759 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C(O)O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-19760 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(O)ccc1O)C([O-])=NCC([O-])=O)C([O-])=O C16H18N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-19760 InChI InChI=1S/C16H21N3O8S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-28-12-5-8(20)1-3-11(12)21/h1,3,5,9-10,20-21H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H18N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-19760 InChIKey PBSYQNUIZQXWAE-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +CPD-19761 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)cc(Cl)c(O)c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-19761 InChI InChI=1S/C16H19Cl2N3O8S/c17-6-3-9(22)14(12(18)13(6)26)30-5-8(15(27)20-4-11(24)25)21-10(23)2-1-7(19)16(28)29/h3,7-8,22,26H,1-2,4-5,19H2,(H,20,27)(H,21,23)(H,24,25)(H,28,29)/p-3/t7-,8-/m0/s1 C16H16Cl2N3O8S -3 Marvin 26.1 7 2026-09-22 +CPD-19761 InChIKey MGSQNPUEAQIQMC-YUMQZZPRSA-K Marvin 26.1 7 2026-09-22 +CPD-19762 SMILE ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O C6Cl4O2 0 Marvin 26.1 7 2026-09-22 +CPD-19762 InChI InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11 C6Cl4O2 0 Marvin 26.1 7 2026-09-22 +CPD-19762 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19763 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)c(Cl)c(Cl)c([O-])c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-19763 InChI InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/p-4/t5-,6-/m0/s1 C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-19763 InChIKey RIPJWLIETNNYEK-WDSKDSINSA-J Marvin 26.1 7 2026-09-22 +CPD-19764 SMILE [Ni+].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 +CPD-19764 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+1/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 +CPD-19764 InChIKey AQKNWPKYGAYOKW-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 +CPD-19766 SMILE [Ni+4].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-22 +CPD-19766 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+4/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-22 +CPD-19766 InChIKey XRQHVGHRNYFUQS-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 +CPD-19767 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(C(O)O):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H37MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19768 SMILE CCC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C(O)O):C(CC(C)C):C9:C:C:1:[N]:3[Mg]~5(<-[N]:9:8)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C37H41MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19769 SMILE CCC1:C(C(O)O):C2:C:C3:C([C@@H](C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(C):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C34H35MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19770 SMILE CCCC1:C(C(O)O):C2:C:C3:C(C(C)O):C(C):C4:C(C):C5:[N]6->[Mg]7(<-[N]:2:C:1:C:C1:C(CC):C2:C(:C(:C:6[C@@H](CCC(=O)[O-])[C@@H]5C)CC2=O):[N]:17)[N]:3:4 C36H39MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19771 SMILE COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19771 InChI InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19771 InChIKey ABSDACFLIMOXJY-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +CPD-19772 SMILE COc1ccc(C[C@H]2[NH2+]CCc3cc(OC)c(OC)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19772 InChI InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3/p+1/t16-/m1/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19772 InChIKey YXWQTVWJNHKSCC-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +CPD-19773 SMILE COc1cc2C[C@@H]3[NH+](C)CCc4cc(OC)c(OC)c(-c2cc1OC)c34 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19773 InChI InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1/t15-/m0/s1 C21H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19773 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +CPD-19774 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19774 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-19774 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +CPD-19775 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-19775 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-19775 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-22 +CPD-19776 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-22 +CPD-19776 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-22 +CPD-19776 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-22 +CPD-19778 SMILE [NH3+]\C(=C/C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD-19778 InChI InChI=1S/C6H6ClNO3/c7-4(3-9)1-2-5(8)6(10)11/h1-3H,8H2,(H,10,11)/b4-1-,5-2- C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD-19778 InChIKey YEIFVAPTZWXPNE-LOQMQEDUSA-N Marvin 26.1 7 2026-09-22 +CPD-19779 SMILE [NH3+]\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-19779 InChI InChI=1S/C6H6ClNO4/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2H,8H2,(H,9,10)(H,11,12)/p-1/b3-1-,4-2- C6H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-19779 InChIKey KNAXVHYDFDBJMN-CCAGOZQPSA-M Marvin 26.1 7 2026-09-22 +CPD-19780 SMILE O\C(=C/C=C(\Cl)C([O-])=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19780 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-2,8H,(H,9,10)(H,11,12)/p-2/b3-1-,4-2- C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19780 InChIKey NQNIOZLUWJONON-CCAGOZQPSA-L Marvin 26.1 7 2026-09-22 +CPD-19781 SMILE [O-]C(=O)C(Cl)\C=C\C(=O)C([O-])=O C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19781 InChI InChI=1S/C6H5ClO5/c7-3(5(9)10)1-2-4(8)6(11)12/h1-3H,(H,9,10)(H,11,12)/p-2/b2-1+ C6H3ClO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19781 InChIKey QHFMOLUZUANZPU-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +CPD-19782 SMILE [O-]C(=O)C(=O)\C=C\CCl C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-19782 InChI InChI=1S/C5H5ClO3/c6-3-1-2-4(7)5(8)9/h1-2H,3H2,(H,8,9)/p-1/b2-1+ C5H4ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-19782 InChIKey SPEALOOYOUHCOT-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +CPD-19784 SMILE CCC(C)C(=O)c1c(O)cc(O)cc1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-19784 InChI InChI=1S/C11H14O4/c1-3-6(2)11(15)10-8(13)4-7(12)5-9(10)14/h4-6,12-14H,3H2,1-2H3 C11H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-19784 InChIKey ASABIRFQGVWRDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19785 SMILE CCC(C)C(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19785 InChI InChI=1S/C16H22O4/c1-5-10(4)15(19)14-13(18)8-12(17)11(16(14)20)7-6-9(2)3/h6,8,10,17-18,20H,5,7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19785 InChIKey KYHKDOKSARWIDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19786 SMILE Oc1cc(O)c(C([*])=O)c(O)c1 C7H5O4R 0 Marvin 26.1 7 2026-09-22 +CPD-19787 SMILE CC(C)=CCc1c(O)cc(O)c(C([*])=O)c1O C12H13O4R 0 Marvin 26.1 7 2026-09-22 +CPD-19788 SMILE CC(C)=CCc1c(O)c(CC=C(C)C)c(O)c(C([*])=O)c1O C17H21O4R 0 Marvin 26.1 7 2026-09-22 +CPD-19789 SMILE CCC(C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c1O C21H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-19789 InChI InChI=1S/C21H30O4/c1-7-14(6)18(22)17-20(24)15(10-8-12(2)3)19(23)16(21(17)25)11-9-13(4)5/h8-9,14,23-25H,7,10-11H2,1-6H3 C21H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-19789 InChIKey VXESUOYBWMDWCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19790 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O C26H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19790 InChI InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/p-1 C26H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19790 InChIKey QXPOWGXRDUFAQW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19791 SMILE CCC(C)C(=O)C1=C([O-])C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O C21H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19791 InChI InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/p-1/t14?,21-/m1/s1 C21H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19791 InChIKey LDXMPKMQIKGJFN-OKKPIIHCSA-M Marvin 26.1 7 2026-09-22 +CPD-19792 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)ccc1O C46H70O2 0 Marvin 26.1 7 2026-09-22 +CPD-19792 InChI InChI=1S/C46H70O2/c1-36(2)17-10-18-37(3)19-11-20-38(4)21-12-22-39(5)23-13-24-40(6)25-14-26-41(7)27-15-28-42(8)29-16-30-43(9)31-32-44-35-45(47)33-34-46(44)48/h17,19,21,23,25,27,29,31,33-35,47-48H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b37-19+,38-21+,39-23+,40-25+,41-27+,42-29+,43-31+ C46H70O2 0 Marvin 26.1 7 2026-09-22 +CPD-19792 InChIKey RFUXBANISHMTPU-LQOKPSQISA-N Marvin 26.1 7 2026-09-22 +CPD-19793 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)C[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C95H160N3O45P6R -6 Marvin 26.1 7 2026-09-22 +CPD-19794 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)C1CC[C@H]2C3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C C28H47O9S -1 Marvin 26.1 7 2026-09-22 +CPD-19794 InChI InChI=1S/C28H48O9S/c1-14(2)15(3)24(31)25(37-38(33,34)35)16(4)18-7-8-19-17-13-36-26(32)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-31H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17?,18?,19-,20?,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H47O9S -1 Marvin 26.1 7 2026-09-22 +CPD-19794 InChIKey MDJSEODEPHDJBE-XZDDVQLQSA-M Marvin 26.1 7 2026-09-22 +CPD-19795 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](OS([O-])(=O)=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H47O8S -1 Marvin 26.1 7 2026-09-22 +CPD-19795 InChI InChI=1S/C28H48O8S/c1-14(2)15(3)25(32)26(36-37(33,34)35)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-32H,7-13H2,1-6H3,(H,33,34,35)/p-1/t15-,16-,17-,18+,19-,20-,21+,23-,24+,25+,26+,27+,28+/m0/s1 C28H47O8S -1 Marvin 26.1 7 2026-09-22 +CPD-19795 InChIKey JMSXZQCXTAJBSO-YLNAYWRASA-M Marvin 26.1 7 2026-09-22 +CPD-19796 SMILE CCCCCCCC\C=C/CC([O-])=O C12H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19796 InChI InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h9-10H,2-8,11H2,1H3,(H,13,14)/p-1/b10-9- C12H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19796 InChIKey XZJZNZATFHOMSJ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-19798 SMILE CC1=C(CCC([O-])=O)\C(NC1Cc1[nH]cc(C=C)c1C)=C/c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19798 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,16-18,29,36,38-39H,1-3,11-15H2,4-7H3,(H,40,41)(H,42,43)/p-1/b31-16+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19798 InChIKey JWRJODNBRXZWSO-LCTMICICSA-M Marvin 26.1 7 2026-09-22 +CPD-19799 SMILE CC1=C(CCC([O-])=O)/C(/[NH2+]\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(CC2N=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H39N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19799 InChI InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15,17-18,31,36,38-39H,1-3,11-14,16H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,32-17+ C35H39N4O4 -1 Marvin 26.1 7 2026-09-22 +CPD-19799 InChIKey JHTJQUVCSJWHQR-OABSBMLDSA-M Marvin 26.1 7 2026-09-22 +CPD-198 SMILE [O-]C(=O)CC[C@H](NC(=O)CCCCCCCCCCCC[*])C([O-])=O C18H30NO5R -2 Marvin 26.1 7 2026-09-22 +CPD-19800 SMILE 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InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1 C30H26O12 0 Marvin 26.1 7 2026-09-22 +CPD-1981 InChIKey XFZJEEAOWLFHDH-NFJBMHMQSA-N Marvin 26.1 7 2026-09-22 +CPD-19810 SMILE COc1ccc(\C=C\C(=O)c2c(O)c(CC=C(C)C)c(O)cc2OC)cc1 C22H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-19810 InChI InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/b12-8+ C22H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-19810 InChIKey HOOCUUOYPZNVKX-XYOKQWHBSA-N Marvin 26.1 7 2026-09-22 +CPD-19811 SMILE CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)[C@H]1C\C=C/CC=O)C([O-])=O C18H25NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19811 InChI InChI=1S/C18H27NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,10,12-14,17H,3,6-9,11H2,1-2H3,(H,19,22)(H,23,24)/p-2/b5-4-/t12-,13+,14-,17-/m0/s1 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InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16-,17+,18+/m1/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-19817 InChIKey BYYWRCJZFSTRMQ-JNPKKTEJSA-L Marvin 26.1 7 2026-09-22 +CPD-19818 SMILE OCC\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19818 InChI InChI=1S/C21H27NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,16-18,23H,6,9-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H25NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19818 InChIKey VDKUVTCFUXVZCC-QLAVEODCSA-L Marvin 26.1 7 2026-09-22 +CPD-19819 SMILE [O-]C(C[C@H]1CCC(=O)[C@H]1C\C=C/CC=O)=N[C@@H](Cc1ccccc1)C([O-])=O C21H23NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19819 InChI InChI=1S/C21H25NO5/c23-12-6-2-5-9-17-16(10-11-19(17)24)14-20(25)22-18(21(26)27)13-15-7-3-1-4-8-15/h1-5,7-8,12,16-18H,6,9-11,13-14H2,(H,22,25)(H,26,27)/p-2/b5-2-/t16-,17+,18+/m1/s1 C21H23NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-19819 InChIKey FPGMVYIZWKAKJH-QLAVEODCSA-L Marvin 26.1 7 2026-09-22 +CPD-19820 SMILE [O-]C(=O)C\C=C/C[C@H]1[C@@H](CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H22NO6 -3 Marvin 26.1 7 2026-09-22 +CPD-19820 InChI InChI=1S/C21H25NO6/c23-18-11-10-15(16(18)8-4-5-9-20(25)26)13-19(24)22-17(21(27)28)12-14-6-2-1-3-7-14/h1-7,15-17H,8-13H2,(H,22,24)(H,25,26)(H,27,28)/p-3/b5-4-/t15-,16+,17+/m1/s1 C21H22NO6 -3 Marvin 26.1 7 2026-09-22 +CPD-19820 InChIKey SOQZLZUNCQKWIW-JTWDDWRCSA-K Marvin 26.1 7 2026-09-22 +CPD-19821 SMILE OCC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO5R -1 Marvin 26.1 7 2026-09-22 +CPD-19822 SMILE CC(C)=CCC\C(C)=C\Cc1c(O)ccc2C=CC(=O)Oc12 C19H22O3 0 Marvin 26.1 7 2026-09-22 +CPD-19822 InChI 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InChI=1S/C28H49N8O17P3S/c1-15(2)9-16(29)10-19(38)57-8-7-31-18(37)5-6-32-26(41)23(40)28(3,4)12-50-56(47,48)53-55(45,46)49-11-17-22(52-54(42,43)44)21(39)27(51-17)36-14-35-20-24(30)33-13-34-25(20)36/h13-17,21-23,27,39-40H,5-12,29H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/t16?,17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-19831 InChIKey WARUUWYLOUYHGR-FPVIQYCMSA-J Marvin 26.1 7 2026-09-22 +CPD-19832 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-19832 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18?,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-19832 InChIKey SUUAAMNYLVZHRN-NVQRUNIKSA-J Marvin 26.1 7 2026-09-22 +CPD-19833 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)N=C([O-])C3=Nc2cc1C C18H22N5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19833 InChI InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/p-1/t12-,13+,15-/m0/s1 C18H22N5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-19833 InChIKey IGQLDUYTWDABFK-GUTXKFCHSA-M Marvin 26.1 7 2026-09-22 +CPD-19834 SMILE CNc1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C C17H21N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-19834 InChI InChI=1S/C17H21N5O6/c1-7-3-9-10(4-8(7)18-2)22(5-11(24)14(26)12(25)6-23)15-13(19-9)16(27)21-17(28)20-15/h3-4,11-12,14,18,23-26H,5-6H2,1-2H3,(H,21,27,28)/t11-,12+,14-/m0/s1 C17H21N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-19834 InChIKey PWZSYWZSTDXLFL-SCRDCRAPSA-N Marvin 26.1 7 2026-09-22 +CPD-19835 SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N C16H19N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-19835 InChI InChI=1S/C16H19N5O6/c1-6-2-8-9(3-7(6)17)21(4-10(23)13(25)11(24)5-22)14-12(18-8)15(26)20-16(27)19-14/h2-3,10-11,13,22-25H,4-5,17H2,1H3,(H,20,26,27)/t10-,11+,13-/m0/s1 C16H19N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-19835 InChIKey BZHBNLOEUZEUOA-LOWVWBTDSA-N Marvin 26.1 7 2026-09-22 +CPD-19836 SMILE CC1=CC2=NC3=C(N=C([O-])NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C2=CC1=N C16H17N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-19836 InChI InChI=1S/C16H20N5O9P/c1-6-2-8-9(3-7(6)17)21(14-12(18-8)15(25)20-16(26)19-14)4-10(22)13(24)11(23)5-30-31(27,28)29/h2-3,10-11,13,17,22-24H,4-5H2,1H3,(H2,27,28,29)(H2,19,20,25,26)/p-3/t10-,11+,13-/m0/s1 C16H17N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-19836 InChIKey OABLLKNMYBQIBJ-LOWVWBTDSA-K Marvin 26.1 7 2026-09-22 +CPD-19837 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C([O-])=O C17H15N4O11P -4 Marvin 26.1 7 2026-09-22 +CPD-19837 InChI InChI=1S/C17H19N4O11P/c1-6-2-8-9(3-7(6)16(26)27)21(14-12(18-8)15(25)20-17(28)19-14)4-10(22)13(24)11(23)5-32-33(29,30)31/h2-3,10-11,13,22-24H,4-5H2,1H3,(H,26,27)(H,20,25,28)(H2,29,30,31)/p-4/t10-,11+,13-/m0/s1 C17H15N4O11P -4 Marvin 26.1 7 2026-09-22 +CPD-19837 InChIKey IJHPVGHUQIMRPT-LOWVWBTDSA-J Marvin 26.1 7 2026-09-22 +CPD-19838 SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C=O C17H16N4O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19838 InChI InChI=1S/C17H19N4O10P/c1-7-2-9-10(3-8(7)5-22)21(15-13(18-9)16(26)20-17(27)19-15)4-11(23)14(25)12(24)6-31-32(28,29)30/h2-3,5,11-12,14,23-25H,4,6H2,1H3,(H,20,26,27)(H2,28,29,30)/p-3/t11-,12+,14-/m0/s1 C17H16N4O10P -3 Marvin 26.1 7 2026-09-22 +CPD-19838 InChIKey OBDNCYQECBSXQY-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +CPD-19839 SMILE CN(C)c1cc2[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c3[N-]C(=O)N=C([O-])c3nc2cc1C C18H21N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-19839 InChI InChI=1S/C18H24N5O9P/c1-8-4-9-11(5-10(8)22(2)3)23(16-14(19-9)17(27)21-18(28)20-16)6-12(24)15(26)13(25)7-32-33(29,30)31/h4-5,12-13,15,24-26H,6-7H2,1-3H3,(H,21,27,28)(H2,29,30,31)/p-3/t12-,13+,15-/m0/s1 C18H21N5O9P -3 Marvin 26.1 7 2026-09-22 +CPD-19839 InChIKey LHWABZZSVDZYSV-GUTXKFCHSA-K Marvin 26.1 7 2026-09-22 +CPD-19840 SMILE CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)C3=NC(=O)N=C([O-])C3=Nc2cc1C C28H33N10O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-19840 InChI InChI=1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H5,29,30,31,35,44,45,46,47,48,49)/p-3/t15-,16+,17+,20-,21+,22+,27+/m0/s1 C28H34N10O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-19840 InChIKey MHLHGXADKUHZGN-MZWSMYJRSA-K Marvin 26.1 7 2026-09-22 +CPD-19841 SMILE OC[C@H]1OC(=O)C[C@@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-19841 InChI InChI=1S/C6H10O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-4,6-8,10H,1-2H2/t3-,4-,6+/m1/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-19841 InChIKey DBXNZGWNBVNDSO-KODRXGBYSA-N Marvin 26.1 7 2026-09-22 +CPD-19842 SMILE OC[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-19842 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-19842 InChIKey PMMURAAUARKVCB-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-22 +CPD-19843 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-19843 InChI InChI=1S/C42H58O2/c1-30(2)16-10-17-31(3)18-11-19-32(4)20-12-21-33(5)22-13-23-34(6)24-14-25-35(7)28-29-38-37(9)41(43)40-36(8)26-15-27-39(40)42(38)44/h15-16,18,20,22,24,26-28H,10-14,17,19,21,23,25,29H2,1-9H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C42H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-19843 InChIKey HAMLBJAJFRKXHQ-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +CPD-19844 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C52H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-19844 InChI InChI=1S/C52H74O2/c1-38(2)20-12-21-39(3)22-13-23-40(4)24-14-25-41(5)26-15-27-42(6)28-16-29-43(7)30-17-31-44(8)32-18-33-45(9)36-37-48-47(11)51(53)50-46(10)34-19-35-49(50)52(48)54/h19-20,22,24,26,28,30,32,34-36H,12-18,21,23,25,27,29,31,33,37H2,1-11H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C52H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-19844 InChIKey MVBVGCVNFXSHFK-WQWYCSGDSA-N Marvin 26.1 7 2026-09-22 +CPD-19845 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2c(C)cccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19845 InChI InChI=1S/C51H72O2/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)35-36-47-37-49(52)50-46(10)33-18-34-48(50)51(47)53/h18-19,21,23,25,27,29,31,33-35,37H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-19845 InChIKey VAZGZNSTDVNWLR-AENDIINCSA-N Marvin 26.1 7 2026-09-22 +CPD-19846 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COc1ccc2nc3ccccc3nc2c1 C37H48N2O 0 Marvin 26.1 7 2026-09-22 +CPD-19846 InChI InChI=1S/C37H48N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-25,27H,9-12,14,16,18,20,26H2,1-6H3/b29-15+,30-17+,31-19+,32-25+ C37H48N2O 0 Marvin 26.1 7 2026-09-22 +CPD-19846 InChIKey AOZDZCJPOWENSD-QVNVCYKHSA-N Marvin 26.1 7 2026-09-22 +CPD-19847 SMILE CC([O-])=NCCC[C@H]([NH3+])CC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19847 InChI InChI=1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1/t7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19847 InChIKey MBZWIPOSTWTKSV-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-19848 SMILE CCCCCCCCCCCCCCCC(=O)OCC C18H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-19848 InChI InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3 C18H36O2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C28H54O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26(28(29)30-27)24-22-20-18-16-14-12-10-8-6-4-2/h26-27H,3-25H2,1-2H3 C28H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-19851 InChIKey AIWXFDRAKAMVRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19852 SMILE CCCCCCCCCCCCC\C=C/CCCCCCCCCCCC C27H54 0 Marvin 26.1 7 2026-09-22 +CPD-19852 InChI InChI=1S/C27H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2/h25,27H,3-24,26H2,1-2H3/b27-25- C27H54 0 Marvin 26.1 7 2026-09-22 +CPD-19852 InChIKey CXWCGEWKUWAPOE-RFBIWTDZSA-N Marvin 26.1 7 2026-09-22 +CPD-19853 SMILE [O-]C(=O)[C@H]([*])C([*])=O C3HO3R2 -1 Marvin 26.1 7 2026-09-22 +CPD-19854 SMILE [*][C@@H]1OC(=O)[C@@H]1[*] C3H2O2R2 0 Marvin 26.1 7 2026-09-22 +CPD-19856 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H](O)[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)C([O-])=O C32H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19856 InChI InChI=1S/C32H48O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30-31,33H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-,31+/m1/s1 C32H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19856 InChIKey VRTOSMGCYQNQPI-FETXGDSMSA-M Marvin 26.1 7 2026-09-22 +CPD-19857 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC[C@H]1[C@@H](C\C=C/C\C=C/C\C=C/C\C=C/CC)OC1=O C32H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-19857 InChI InChI=1S/C32H46O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-31(34-32(30)33)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24-25,27,30-31H,3-4,9-10,15-16,20,23,26,28-29H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,21-19-,24-22-,27-25-/t30-,31+/m0/s1 C32H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-19857 InChIKey PZCUTGRKZOCYKQ-LVGWDGPUSA-N Marvin 26.1 7 2026-09-22 +CPD-19858 SMILE CCCCCCCCCCC[C@H](O)[C@@H](CCCCCCCCCC)C([O-])=O C24H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19858 InChI InChI=1S/C24H48O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22-23,25H,3-21H2,1-2H3,(H,26,27)/p-1/t22-,23+/m1/s1 C24H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19858 InChIKey NRUVALJAGRJLKU-PKTZIBPZSA-M Marvin 26.1 7 2026-09-22 +CPD-19859 SMILE CCCCCCCCCCCC(=O)[C@@H](CCCCCCCCCC)C([O-])=O C24H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19859 InChI InChI=1S/C24H46O3/c1-3-5-7-9-11-13-15-17-19-21-23(25)22(24(26)27)20-18-16-14-12-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,26,27)/p-1/t22-/m1/s1 C24H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19859 InChIKey LZCSGXIVRQXJNJ-JOCHJYFZSA-M Marvin 26.1 7 2026-09-22 +CPD-19860 SMILE CCCCCCCCCC(=O)[C@@H](CCCCCCCC)C([O-])=O C20H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19860 InChI InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,22,23)/p-1/t18-/m1/s1 C20H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19860 InChIKey HLODEQZJGCMBLR-GOSISDBHSA-M Marvin 26.1 7 2026-09-22 +CPD-19861 SMILE CCCCCCCC(=O)[C@@H](CCCCCC)C([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19861 InChI InChI=1S/C16H30O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19)/p-1/t14-/m1/s1 C16H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19861 InChIKey UVCZASASCDVJMK-CQSZACIVSA-M Marvin 26.1 7 2026-09-22 +CPD-19863 SMILE CCCCCCCCC[C@H](O)[C@@H](CCCCCCCC)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19863 InChI InChI=1S/C20H40O3/c1-3-5-7-9-11-13-15-17-19(21)18(20(22)23)16-14-12-10-8-6-4-2/h18-19,21H,3-17H2,1-2H3,(H,22,23)/p-1/t18-,19+/m1/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19863 InChIKey SYPCTBMHEYNMIU-MOPGFXCFSA-M Marvin 26.1 7 2026-09-22 +CPD-19864 SMILE CCCCCCC[C@H](O)[C@@H](CCCCCC)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19864 InChI InChI=1S/C16H32O3/c1-3-5-7-9-11-13-15(17)14(16(18)19)12-10-8-6-4-2/h14-15,17H,3-13H2,1-2H3,(H,18,19)/p-1/t14-,15+/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19864 InChIKey MAJPNCZLAWPPTG-CABCVRRESA-M Marvin 26.1 7 2026-09-22 +CPD-19866 SMILE CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=C[O-] C29H52NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-19866 InChI InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/p-1/t24-,25-,26-,27-/m0/s1 C29H52NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-19866 InChIKey AHLBNYSZXLDEJQ-FWEHEUNISA-M Marvin 26.1 7 2026-09-22 +CPD-19868 SMILE CCCCCCCCCCCC1OC(=O)C1CCCCCCCCCC C24H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-19868 InChI InChI=1S/C24H46O2/c1-3-5-7-9-11-13-15-17-19-21-23-22(24(25)26-23)20-18-16-14-12-10-8-6-4-2/h22-23H,3-21H2,1-2H3 C24H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-19868 InChIKey QDVYKQXNQLEOKC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19869 SMILE CCCCCCCCCC1OC(=O)C1CCCCCCCC C20H38O2 0 Marvin 26.1 7 2026-09-22 +CPD-19869 InChI InChI=1S/C20H38O2/c1-3-5-7-9-11-13-15-17-19-18(20(21)22-19)16-14-12-10-8-6-4-2/h18-19H,3-17H2,1-2H3 C20H38O2 0 Marvin 26.1 7 2026-09-22 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CCCCCCC\C=C/CCCCCC C15H30 0 Marvin 26.1 7 2026-09-22 +CPD-19873 InChI InChI=1S/C15H30/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h13,15H,3-12,14H2,1-2H3/b15-13- C15H30 0 Marvin 26.1 7 2026-09-22 +CPD-19873 InChIKey ZXFYKYSBFXNVIG-SQFISAMPSA-N Marvin 26.1 7 2026-09-22 +CPD-19874 SMILE CC(C)(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19874 InChI InChI=1S/C26H44N7O17P3S/c1-25(2,3)24(38)54-9-8-28-15(34)6-7-29-22(37)19(36)26(4,5)11-47-53(44,45)50-52(42,43)46-10-14-18(49-51(39,40)41)17(35)23(48-14)33-13-32-16-20(27)30-12-31-21(16)33/h12-14,17-19,23,35-36H,6-11H2,1-5H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-19874 InChIKey FCMKBHDFOPWWQK-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +CPD-19875 SMILE CC(C)(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19875 InChI InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-19875 InChIKey IUGYQRQAERSCNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19876 SMILE OC[C@@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19876 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19876 InChIKey JPIJQSOTBSSVTP-GBXIJSLDSA-M Marvin 26.1 7 2026-09-22 +CPD-19877 SMILE OC[C@@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19877 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m1/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19877 InChIKey JPIJQSOTBSSVTP-PWNYCUMCSA-M Marvin 26.1 7 2026-09-22 +CPD-19879 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-19879 InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3+/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-22 +CPD-19879 InChIKey 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Marvin 26.1 7 2026-09-22 +CPD-19883 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h2,5-6H,1H2,(H,8,9)/p-1/t2-/m1/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19883 InChIKey CODPBKJMVNZFKR-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +CPD-19884 SMILE OCC(=O)[C@H](O)C([O-])=O C4H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19884 InChI InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/p-1/t3-/m0/s1 C4H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-19884 InChIKey SCSGVVIUUUPOOJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-19886 SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C23H36O23PR2 -1 Marvin 26.1 7 2026-09-22 +CPD-19888 SMILE CC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19888 InChI InChI=1S/C13H23O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9-10,12H,3-8H2,1-2H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19888 InChIKey SVSJADIUUOOBST-CMPLNLGQSA-L Marvin 26.1 7 2026-09-22 +CPD-19889 SMILE CC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19889 InChI InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-22 +CPD-19889 InChIKey YBTPRHSACHYWOV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19890 SMILE CC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-22 +CPD-19890 InChI InChI=1S/C13H23O8P/c1-10(2)5-3-4-6-11(14)7-13(16)20-8-12(15)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-22 +CPD-19890 InChIKey WVUQZUGRTYRNNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-19891 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19891 InChI InChI=1S/C21H24N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,17,25H,3,10-13H2,1-2H3/p+1/t17-,19-,20-,21+/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19891 InChIKey DZPMBJHSZPWWDS-ZIBCJSCZSA-O Marvin 26.1 7 2026-09-22 +CPD-19892 SMILE CC[C@@]12C[C@](O)(C(=O)OC)C3=Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19892 InChI InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19892 InChIKey ADHQBWGHPFFYKI-JKLQHZFJSA-O Marvin 26.1 7 2026-09-22 +CPD-19893 SMILE CC[C@@]12CC3(OC33Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19893 InChI InChI=1S/C22H26N2O4/c1-4-19-8-5-10-24-11-9-20(17(19)24)15-7-6-14(26-2)12-16(15)23-22(20)21(13-19,28-22)18(25)27-3/h5-8,12,17,23H,4,9-11,13H2,1-3H3/p+1/t17-,19-,20+,21?,22?/m0/s1 C22H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19893 InChIKey BOHJHCDMBHKGFD-OGQGWYMCSA-O Marvin 26.1 7 2026-09-22 +CPD-19894 SMILE CC[C@]1(O)C[C@H]2C[NH+](C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +CPD-19894 InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/p+2/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 C46H58N4O10 2 Marvin 26.1 7 2026-09-22 +CPD-19894 InChIKey OGWKCGZFUXNPDA-XQKSVPLYSA-P Marvin 26.1 7 2026-09-22 +CPD-19895 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C24H31N2O5 1 Marvin 26.1 7 2026-09-22 +CPD-19895 InChI InChI=1S/C24H30N2O5/c1-5-22-11-8-13-26-14-12-23(18(22)26)16-9-6-7-10-17(16)25(3)19(23)24(29,21(28)30-4)20(22)31-15(2)27/h6-11,18-20,29H,5,12-14H2,1-4H3/p+1/t18-,19?,20+,22+,23+,24-/m0/s1 C24H31N2O5 1 Marvin 26.1 7 2026-09-22 +CPD-19895 InChIKey SASWULSUPROHRT-LZUIEUJZSA-O Marvin 26.1 7 2026-09-22 +CPD-19897 SMILE CC[C@@]12C[C@@](O)(C3N(C)c4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19897 InChI InChI=1S/C22H28N2O3/c1-4-20-10-7-12-24-13-11-21(17(20)24)15-8-5-6-9-16(15)23(2)18(21)22(26,14-20)19(25)27-3/h5-10,17-18,26H,4,11-14H2,1-3H3/p+1/t17-,18?,20-,21+,22+/m0/s1 C22H29N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19897 InChIKey VCANAWRETHJMLW-CTILAWNOSA-O Marvin 26.1 7 2026-09-22 +CPD-19898 SMILE CC[C@@]12C[C@@](O)(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19898 InChI InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/p+1/t16?,17-,19-,20-,21+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-19898 InChIKey GITWMSHGVHCOTC-LWKDCUQFSA-O Marvin 26.1 7 2026-09-22 +CPD-19899 SMILE CC[C@]12C=CC[NH+]3CC[C@]4(C(N(C)c5ccccc45)[C@](O)([C@@H]1O)C(=O)OC)[C@H]23 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19899 InChI InChI=1S/C22H28N2O4/c1-4-20-10-7-12-24-13-11-21(16(20)24)14-8-5-6-9-15(14)23(2)17(21)22(27,18(20)25)19(26)28-3/h5-10,16-18,25,27H,4,11-13H2,1-3H3/p+1/t16-,17?,18+,20+,21+,22-/m0/s1 C22H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-19899 InChIKey HVBGZKVTJLINJW-AZNOBPCBSA-O Marvin 26.1 7 2026-09-22 +CPD-199 SMILE CC(C)C[C@H](N=C([O-])OCc1ccccc1)C([O-])=O C14H17NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-199 InChI InChI=1S/C14H19NO4/c1-10(2)8-12(13(16)17)15-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,18)(H,16,17)/p-2/t12-/m0/s1 C14H17NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-199 InChIKey USPFMEKVPDBMCG-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +CPD-19905 SMILE CCC(C)(O)C(=O)CCCCC1OC(=O)C=C1 C13H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19905 InChI InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10?,13-/m1/s1 C13H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19905 InChIKey UOBYXVHBYDUQMN-JLOHTSLTSA-N Marvin 26.1 7 2026-09-22 +CPD-19906 SMILE CC(C)CCC[C@@H](O)[C@@H]1[C@@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19906 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m0/s1 C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19906 InChIKey MZARLLPKPUWXEX-AXFHLTTASA-N Marvin 26.1 7 2026-09-22 +CPD-19907 SMILE CC(C)CCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19907 InChI InChI=1S/C12H22O4/c1-8(2)4-3-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19907 InChIKey MZARLLPKPUWXEX-OUAUKWLOSA-N Marvin 26.1 7 2026-09-22 +CPD-19908 SMILE CCC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19908 InChI InChI=1S/C12H22O4/c1-3-8(2)4-5-10(14)11-9(6-13)7-16-12(11)15/h8-11,13-14H,3-7H2,1-2H3/t8?,9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19908 InChIKey LOMGRMLVVBQVNJ-HUAZRZQGSA-N Marvin 26.1 7 2026-09-22 +CPD-19909 SMILE CCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19909 InChI InChI=1S/C11H20O4/c1-2-3-4-5-9(13)10-8(6-12)7-15-11(10)14/h8-10,12-13H,2-7H2,1H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19909 InChIKey ONFPUQOPHZOEKF-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-19910 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-22 +CPD-19910 InChI InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/p-3/t25-,29-,30+,31+,32+,34+,35+/m1/s1 C43H46N7O10 -3 Marvin 26.1 7 2026-09-22 +CPD-19910 InChIKey FEPMHVLSLDOMQC-IYPFLVAKSA-K Marvin 26.1 7 2026-09-22 +CPD-19911 SMILE CC(C)[C@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)\C=C(/C)\C=C\C\N=C(\O)/C=C/[C@H]1C)n2 C28H35N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-19911 InChI InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5+,10-9+,18-13+/t19-,20-,26-/m1/s1 C28H35N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-19911 InChIKey DAIKHDNSXMZDCU-FQTGFAPKSA-N Marvin 26.1 7 2026-09-22 +CPD-19912 SMILE CCCCCC[C@H](O)[C@H]1[C@H](CO)COC1=O C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19912 InChI InChI=1S/C12H22O4/c1-2-3-4-5-6-10(14)11-9(7-13)8-16-12(11)15/h9-11,13-14H,2-8H2,1H3/t9-,10+,11-/m1/s1 C12H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-19912 InChIKey JWZVDINGVWOBKH-OUAUKWLOSA-N Marvin 26.1 7 2026-09-22 +CPD-19914 SMILE CC(C)CC[C@H](O)[C@H]1[C@H](CO)COC1=O C11H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19914 InChI InChI=1S/C11H20O4/c1-7(2)3-4-9(13)10-8(5-12)6-15-11(10)14/h7-10,12-13H,3-6H2,1-2H3/t8-,9+,10-/m1/s1 C11H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-19914 InChIKey XFLPHFRVXZHTDQ-KXUCPTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-19915 SMILE CCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C9H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-19915 InChI InChI=1S/C9H16O4/c1-2-3-7(11)8-6(4-10)5-13-9(8)12/h6-8,10-11H,2-5H2,1H3/t6-,7-,8-/m1/s1 C9H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-19915 InChIKey QXCJMSMGYHDDLQ-BWZBUEFSSA-N Marvin 26.1 7 2026-09-22 +CPD-19916 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CC([O-])=NC1=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19916 InChI InChI=1S/C9H11NO6/c11-2-4-6(13)7(14)8(16-4)3-1-5(12)10-9(3)15/h1,4,6-8,11,13-14H,2H2,(H,10,12,15)/p-1/t4-,6-,7-,8+/m1/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-19916 InChIKey FFLUMYXAPXARJP-JBBNEOJLSA-M Marvin 26.1 7 2026-09-22 +CPD-19917 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=COC(=O)N=C1[O-] C9H10NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-19917 InChI InChI=1S/C9H11NO7/c11-1-4-5(12)6(13)7(17-4)3-2-16-9(15)10-8(3)14/h2,4-7,11-13H,1H2,(H,10,14,15)/p-1/t4-,5-,6-,7+/m1/s1 C9H10NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-19917 InChIKey REFHNSOTFKKRAI-GBNDHIKLSA-M Marvin 26.1 7 2026-09-22 +CPD-19918 SMILE CC(C)CCCC[C@@H](O)[C@H]1[C@H](CO)COC1=O C13H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-19918 InChI InChI=1S/C13H24O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-12,14-15H,3-8H2,1-2H3/t10-,11-,12-/m1/s1 C13H24O4 0 Marvin 26.1 7 2026-09-22 +CPD-19918 InChIKey XRKZVXDFKCVICZ-IJLUTSLNSA-N Marvin 26.1 7 2026-09-22 +CPD-19919 SMILE CC(C)CCCCC(=O)CC(=O)SCCN=C(C)[O-] C14H24NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-19919 InChI InChI=1S/C14H25NO3S/c1-11(2)6-4-5-7-13(17)10-14(18)19-9-8-15-12(3)16/h11H,4-10H2,1-3H3,(H,15,16)/p-1 C14H24NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-19919 InChIKey BULICZBEWYVKKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19920 SMILE C\C=C\C=C\C=C\[C@@H](O)C\C=C\C=O C12H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-19920 InChI InChI=1S/C12H16O2/c1-2-3-4-5-6-9-12(14)10-7-8-11-13/h2-9,11-12,14H,10H2,1H3/b3-2+,5-4+,8-7+,9-6+/t12-/m1/s1 C12H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-19920 InChIKey DGTDQLBODFQKFP-QHHLHPODSA-N Marvin 26.1 7 2026-09-22 +CPD-19921 SMILE C\C=C\C(=O)C1=C/C(/SC[C@H](N=C(C)[O-])C(=O)O\1)=C1\[NH2+]CCC=C1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-19921 InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1 C17H20N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-19921 InChIKey RHGMVWUZXGSXCT-IAGKGVPHSA-N Marvin 26.1 7 2026-09-22 +CPD-19922 SMILE C\C=C\C(=O)C1OC(=O)[C@H](CS\C(=C/1)C1=NCCC=C1)N=C(C)[O-] C17H19N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-19922 InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,15H,5,8,10H2,1-2H3,(H,19,20)/p-1/b6-3+,16-9-/t13-,15?/m0/s1 C17H19N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-19922 InChIKey MHBCDHASHKWNFW-HNNYIIFFSA-M Marvin 26.1 7 2026-09-22 +CPD-19923 SMILE C\C=C\C(O)C1OC(=O)[C@H](CSC(C1O)C1=NCCC=C1)N=C(C)[O-] C17H23N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-19923 InChI InChI=1S/C17H24N2O5S/c1-3-6-13(21)15-14(22)16(11-7-4-5-8-18-11)25-9-12(17(23)24-15)19-10(2)20/h3-4,6-7,12-16,21-22H,5,8-9H2,1-2H3,(H,19,20)/p-1/b6-3+/t12-,13?,14?,15?,16?/m0/s1 C17H23N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-19923 InChIKey GEYMJOTVBFUPPZ-IFDKKLSGSA-M Marvin 26.1 7 2026-09-22 +CPD-19925 SMILE C\C=C\C1OC1C(O)C(SC[C@H](N=C(C)[O-])C([O-])=O)C1=NCCC=C1 C17H22N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-19925 InChI InChI=1S/C17H24N2O5S/c1-3-6-13-15(24-13)14(21)16(11-7-4-5-8-18-11)25-9-12(17(22)23)19-10(2)20/h3-4,6-7,12-16,21H,5,8-9H2,1-2H3,(H,19,20)(H,22,23)/p-2/b6-3+/t12-,13?,14?,15?,16?/m0/s1 C17H22N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-19925 InChIKey WBBKWDKUHBJMHH-IFDKKLSGSA-L Marvin 26.1 7 2026-09-22 +CPD-19926 SMILE C\C=C\C1OC1C1OC1C1=NCCC=C1 C12H15NO2 0 Marvin 26.1 7 2026-09-22 +CPD-19926 InChI InChI=1S/C12H15NO2/c1-2-5-9-11(14-9)12-10(15-12)8-6-3-4-7-13-8/h2-3,5-6,9-12H,4,7H2,1H3/b5-2+ C12H15NO2 0 Marvin 26.1 7 2026-09-22 +CPD-19926 InChIKey NRSAEIUAIRCEAW-GORDUTHDSA-N Marvin 26.1 7 2026-09-22 +CPD-19928 SMILE C\C=C\C1OC1C1OC1C1(O)[NH2+]CCC=C1 C12H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19928 InChI InChI=1S/C12H17NO3/c1-2-5-8-9(15-8)10-11(16-10)12(14)6-3-4-7-13-12/h2-3,5-6,8-11,13-14H,4,7H2,1H3/p+1/b5-2+ C12H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-19928 InChIKey QSYTXMHEWSENTC-GORDUTHDSA-O Marvin 26.1 7 2026-09-22 +CPD-19929 SMILE C\C=C\C1OC1C1OC1[C@@H](O)\C=C/CC[NH3+] C12H20NO3 1 Marvin 26.1 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InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3 C8H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-19960 InChIKey XUPYJHCZDLZNFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19964 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C50H82O 0 Marvin 26.1 7 2026-09-22 +CPD-19964 InChI InChI=1S/C50H82O/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-51/h21,23,25,27,29,31,33,35,37,39,51H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3/b42-23+,43-25-,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H82O 0 Marvin 26.1 7 2026-09-22 +CPD-19964 InChIKey RORDEOUGMCQERP-DJNGBRKISA-N Marvin 26.1 7 2026-09-22 +CPD-19965 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C35H58O 0 Marvin 26.1 7 2026-09-22 +CPD-19965 InChI InChI=1S/C35H58O/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-36/h15,17,19,21,23,25,27,36H,9-14,16,18,20,22,24,26,28H2,1-8H3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H58O 0 Marvin 26.1 7 2026-09-22 +CPD-19965 InChIKey GXDCABNKZQORKZ-KQKACQDCSA-N Marvin 26.1 7 2026-09-22 +CPD-19967 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C46H84O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19967 InChI InChI=1S/C46H85O9P/c1-34(2)17-10-18-35(3)19-11-20-36(4)21-12-22-37(5)23-13-24-38(6)25-14-26-39(7)27-15-28-40(8)29-16-30-41(9)31-32-53-56(51,52)55-46-45(50)44(49)43(48)42(33-47)54-46/h25,27,29,31,34-37,42-50H,10-24,26,28,30,32-33H2,1-9H3,(H,51,52)/p-1/b38-25+,39-27+,40-29+,41-31-/t35?,36?,37?,42-,43-,44+,45+,46+/m1/s1 C46H84O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19967 InChIKey UXLGLNOCNZOWAN-ZSVNYSRVSA-M Marvin 26.1 7 2026-09-22 +CPD-19968 SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H76O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19968 InChI InChI=1S/C41H77O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h23,25,27,30-33,37-45H,9-22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b34-23+,35-25+,36-27-/t31?,32?,33?,37-,38-,39+,40+,41+/m1/s1 C41H76O9P -1 Marvin 26.1 7 2026-09-22 +CPD-19968 InChIKey DCOZMBMFGUCCLJ-SBAOAUTMSA-M Marvin 26.1 7 2026-09-22 +CPD-19971 SMILE [O-]C(=O)CN=C([O-])[C@H](CS)N=C([O-])CCC(=O)C([O-])=O C10H10N2O7S -4 Marvin 26.1 7 2026-09-22 +CPD-19971 InChI InChI=1S/C10H14N2O7S/c13-6(10(18)19)1-2-7(14)12-5(4-20)9(17)11-3-8(15)16/h5,20H,1-4H2,(H,11,17)(H,12,14)(H,15,16)(H,18,19)/p-4/t5-/m0/s1 C10H10N2O7S -4 Marvin 26.1 7 2026-09-22 +CPD-19971 InChIKey PMIVQUCENWNWHX-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +CPD-19975 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-19975 InChI InChI=1S/C10H17N3O8S/c11-5(10(18)19)1-2-7(14)13-6(4-22(20)21)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21)/p-4/t5-,6-/m0/s1 C10H13N3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-19975 InChIKey DMAPAHUEYHXRFI-WDSKDSINSA-J Marvin 26.1 7 2026-09-22 +CPD-19976 SMILE NS(=O)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H15N4O7S -3 Marvin 26.1 7 2026-09-22 +CPD-19976 InChI InChI=1S/C10H18N4O7S/c11-5(10(19)20)1-2-7(15)14-6(4-22(12)21)9(18)13-3-8(16)17/h5-6H,1-4,11-12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t5-,6-,22?/m0/s1 C10H15N4O7S -3 Marvin 26.1 7 2026-09-22 +CPD-19976 InChIKey BWVLZQPOYZAICL-MCKUKDPPSA-K Marvin 26.1 7 2026-09-22 +CPD-19977 SMILE Cc1cc(ccc1-n1c(CCC([O-])=O)ccc1-c1ccc(cc1)-n1ccnc1)C(N)=O C24H21N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19977 InChI InChI=1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)/p-1 C24H21N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-19977 InChIKey YVPGZQLRPAGKLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19978 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C12H15N2O7S -1 Marvin 26.1 7 2026-09-22 +CPD-19978 InChI InChI=1S/C12H16N2O7S/c1-20-7(16)2-5-3-14(12(22)13-10(5)19)11-9(18)8(17)6(4-15)21-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O7S -1 Marvin 26.1 7 2026-09-22 +CPD-19978 InChIKey HLZXTFWTDIBXDF-PNHWDRBUSA-M Marvin 26.1 7 2026-09-22 +CPD-19979 SMILE COC(=O)CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1[O-] C12H15N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19979 InChI InChI=1S/C12H16N2O8/c1-21-7(16)2-5-3-14(12(20)13-10(5)19)11-9(18)8(17)6(4-15)22-11/h3,6,8-9,11,15,17-18H,2,4H2,1H3,(H,13,19,20)/p-1/t6-,8-,9-,11-/m1/s1 C12H15N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19979 InChIKey YIZYCHKPHCPKHZ-PNHWDRBUSA-M Marvin 26.1 7 2026-09-22 +CPD-19980 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=S C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-22 +CPD-19980 InChI InChI=1S/C12H19N3O8S2/c16-5-7-8(17)9(18)11(23-7)15-4-6(10(19)14-12(15)24)3-13-1-2-25(20,21)22/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,24)(H,20,21,22)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O8S2 -1 Marvin 26.1 7 2026-09-22 +CPD-19980 InChIKey XMIFBEZRFMTGRL-TURQNECASA-M Marvin 26.1 7 2026-09-22 +CPD-19981 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=C(CC(=O)OC)C([O-])=NC1=O C13H17N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19981 InChI InChI=1S/C13H18N2O8/c1-21-8(17)3-6-4-15(13(20)14-11(6)19)12-10(22-2)9(18)7(5-16)23-12/h4,7,9-10,12,16,18H,3,5H2,1-2H3,(H,14,19,20)/p-1/t7-,9-,10-,12-/m1/s1 C13H17N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19981 InChIKey XOTXNXXJZCFUOA-UGKPPGOTSA-M Marvin 26.1 7 2026-09-22 +CPD-19982 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CCS([O-])(=O)=O)C([O-])=NC1=O C12H18N3O9S -1 Marvin 26.1 7 2026-09-22 +CPD-19982 InChI InChI=1S/C12H19N3O9S/c16-5-7-8(17)9(18)11(24-7)15-4-6(10(19)14-12(15)20)3-13-1-2-25(21,22)23/h4,7-9,11,13,16-18H,1-3,5H2,(H,14,19,20)(H,21,22,23)/p-1/t7-,8-,9-,11-/m1/s1 C12H18N3O9S -1 Marvin 26.1 7 2026-09-22 +CPD-19982 InChIKey VJKJOPUEUOTEBX-TURQNECASA-M Marvin 26.1 7 2026-09-22 +CPD-19983 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=S C12H16N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-19983 InChI InChI=1S/C12H17N3O7S/c16-4-6-8(19)9(20)11(22-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)23/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,23)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-19983 InChIKey VKLFQTYNHLDMDP-PNHWDRBUSA-M Marvin 26.1 7 2026-09-22 +CPD-19984 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(C[NH2+]CC([O-])=O)C([O-])=NC1=O C12H16N3O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19984 InChI InChI=1S/C12H17N3O8/c16-4-6-8(19)9(20)11(23-6)15-3-5(1-13-2-7(17)18)10(21)14-12(15)22/h3,6,8-9,11,13,16,19-20H,1-2,4H2,(H,17,18)(H,14,21,22)/p-1/t6-,8-,9-,11-/m1/s1 C12H16N3O8 -1 Marvin 26.1 7 2026-09-22 +CPD-19984 InChIKey VSCNRXVDHRNJOA-PNHWDRBUSA-M Marvin 26.1 7 2026-09-22 +CPD-19986 SMILE [NH3+]CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H15N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD-19986 InChI InChI=1S/C10H15N3O5S/c11-1-4-2-13(10(19)12-8(4)17)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,1,3,11H2,(H,12,17,19)/t5-,6-,7-,9-/m1/s1 C10H15N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD-19986 InChIKey LOEDKMLIGFMQKR-JXOAFFINSA-N Marvin 26.1 7 2026-09-22 +CPD-19988 SMILE CCc1cc(ccn1)C(S)=N C8H10N2S 0 Marvin 26.1 7 2026-09-22 +CPD-19988 InChI InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2S 0 Marvin 26.1 7 2026-09-22 +CPD-19988 InChIKey AEOCXXJPGCBFJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19989 SMILE CCc1cc(ccn1)C(N)=S=O C8H10N2OS 0 Marvin 26.1 7 2026-09-22 +CPD-19989 InChI InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3 C8H10N2OS 0 Marvin 26.1 7 2026-09-22 +CPD-19989 InChIKey QDQQNGZRIJPDGA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19990 SMILE CCc1cc(ccn1)C(=N)S([O-])=O C8H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-19990 InChI InChI=1S/C8H10N2O2S/c1-2-7-5-6(3-4-10-7)8(9)13(11)12/h3-5,9H,2H2,1H3,(H,11,12)/p-1 C8H9N2O2S -1 Marvin 26.1 7 2026-09-22 +CPD-19990 InChIKey BDTNVHOFXWADHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-19991 SMILE CCc1cc(ccn1)C(O)=N C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-19991 InChI InChI=1S/C8H10N2O/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11) C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-19991 InChIKey LWTBJUQFUISATQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19992 SMILE CCc1cc(ccn1)C(=N)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-22 +CPD-19992 InChI InChI=1S/C29H35N9O14P2/c1-2-14-7-13(3-5-33-14)19(30)15-4-6-37(8-16(15)26(32)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)38-12-36-20-25(31)34-11-35-27(20)38/h3-8,11-12,17-18,21-24,28-30,39-42H,2,9-10H2,1H3,(H5-,31,32,34,35,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H34N9O14P2 -1 Marvin 26.1 7 2026-09-22 +CPD-19992 InChIKey NLTLAIGHVDTDHW-QEFSYXKZSA-M Marvin 26.1 7 2026-09-22 +CPD-19993 SMILE CCc1cc(ccn1)C(=O)c1cc[n+](cc1C([O-])=N)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-19993 InChI InChI=1S/C29H34N8O15P2/c1-2-14-7-13(3-5-32-14)20(38)15-4-6-36(8-16(15)26(31)43)28-23(41)21(39)17(50-28)9-48-53(44,45)52-54(46,47)49-10-18-22(40)24(42)29(51-18)37-12-35-19-25(30)33-11-34-27(19)37/h3-8,11-12,17-18,21-24,28-29,39-42H,2,9-10H2,1H3,(H5-,30,31,33,34,43,44,45,46,47)/p-1/t17-,18-,21-,22-,23-,24-,28-,29-/m1/s1 C29H33N8O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-19993 InChIKey VHRYXUSNKVUYLZ-QEFSYXKZSA-M Marvin 26.1 7 2026-09-22 +CPD-19994 SMILE CC([O-])=[NH+]c1ccc(\C=N\NC([S-])=N)cc1 C10H11N4OS -1 Marvin 26.1 7 2026-09-22 +CPD-19994 InChI InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)/p-1/b12-6+ C10H11N4OS -1 Marvin 26.1 7 2026-09-22 +CPD-19994 InChIKey SRVJKTDHMYAMHA-WUXMJOGZSA-M Marvin 26.1 7 2026-09-22 +CPD-19995 SMILE SC(=N)c1ccccc1 C7H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-19995 InChI InChI=1S/C7H7NS/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) C7H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-19995 InChIKey QIOZLISABUUKJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19996 SMILE NC(=S)c1ccncc1 C6H6N2S 0 Marvin 26.1 7 2026-09-22 +CPD-19996 InChI InChI=1S/C6H6N2S/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) C6H6N2S 0 Marvin 26.1 7 2026-09-22 +CPD-19996 InChIKey KPIIGXWUNXGGCP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19997 SMILE Cc1ccc(s1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-19997 InChI InChI=1S/C12H10N2O3S/c1-8-2-7-11(18-8)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-19997 InChIKey XGEBWCHNAZADCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-19998 SMILE CC1=CC=C(C([O-])=[NH+]c2ccc(cc2)[N+]([O-])=O)S1(=O)=O C12H10N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-19998 InChI InChI=1S/C12H10N2O5S/c1-8-2-7-11(20(8,18)19)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-19998 InChIKey MXFQBXHKRHIMSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-2 SMILE [Cs+] Cs 1 Marvin 26.1 7 2026-09-22 +CPD-2 InChI InChI=1S/Cs/q+1 Cs 1 Marvin 26.1 7 2026-09-22 +CPD-2 InChIKey NCMHKCKGHRPLCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20 SMILE CC(=O)CC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20 InChI InChI=1S/C27H44N7O19P3S/c1-14(35)8-15(36)9-18(38)57-7-6-29-17(37)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-16-21(52-54(42,43)44)20(39)26(51-16)34-13-33-19-23(28)31-12-32-24(19)34/h12-13,15-16,20-22,26,36,39-40H,4-11H2,1-3H3,(H,29,37)(H,30,41)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-5/t15?,16-,20-,21-,22+,26-/m1/s1 C27H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20 InChIKey LTOOEXBCTAXFSU-SNIDVWGTSA-I Marvin 26.1 7 2026-09-22 +CPD-20000 SMILE CC1=S(=O)=C(C=C1)C([O-])=[NH+]c1ccc(cc1)[N+]([O-])=O C12H10N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-20000 InChI InChI=1S/C12H10N2O4S/c1-8-2-7-11(19(8)18)12(15)13-9-3-5-10(6-4-9)14(16)17/h2-7H,1H3,(H,13,15) C12H10N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-20000 InChIKey GYWZKEFFANCZJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20001 SMILE C(CC1OCCCO1)Sc1nnc(o1)-c1ccccc1 C14H16N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20001 InChI InChI=1S/C14H16N2O3S/c1-2-5-11(6-3-1)13-15-16-14(19-13)20-10-7-12-17-8-4-9-18-12/h1-3,5-6,12H,4,7-10H2 C14H16N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20001 InChIKey OFHWAPIIXDHHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20002 SMILE O=S(CCC1OCCCO1)c1nnc(o1)-c1ccccc1 C14H16N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-20002 InChI InChI=1S/C14H16N2O4S/c17-21(10-7-12-18-8-4-9-19-12)14-16-15-13(20-14)11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2 C14H16N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-20002 InChIKey DGIATUPZCIFWQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20006 SMILE FC(F)(F)CCC(=O)N1CCC2(CC(=NO2)c2ccccc2)CC1 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20006 InChI InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2 C17H19F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20006 InChIKey IBVDSAFESRHIBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20007 SMILE O=C=C1C=C[N]C=C1 C6H4NO 0 Marvin 26.1 7 2026-09-22 +CPD-20007 InChI InChI=1S/C6H4NO/c8-5-6-1-3-7-4-2-6/h1-4H C6H4NO 0 Marvin 26.1 7 2026-09-22 +CPD-20007 InChIKey RYAGVHNWJVQVSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20008 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1O C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20008 InChI InChI=1S/C27H32N8O15P2/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(40)20(38)16(49-27)9-47-52(44,45)50-51(42,43)46-8-15-19(37)21(39)26(48-15)34-6-3-13(14(7-34)24(29)41)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-40H,8-9H2,(H2,29,41)(H,42,43)(H,44,45)(H2,28,31,32)/p-2/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H30N8O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20008 InChIKey GZPCDCKLGMEXOS-HZLQZMKMSA-L Marvin 26.1 7 2026-09-22 +CPD-20009 SMILE N=N H2N2 0 Marvin 26.1 7 2026-09-22 +CPD-20009 InChI InChI=1S/H2N2/c1-2/h1-2H H2N2 0 Marvin 26.1 7 2026-09-22 +CPD-20009 InChIKey RAABOESOVLLHRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20010 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O C21H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-20010 InChI InChI=1S/C21H24O10/c22-8-14-17(27)19(29)20(30)21(31-14)16-13(26)7-12(25)15(18(16)28)11(24)6-3-9-1-4-10(23)5-2-9/h1-2,4-5,7,14,17,19-23,25-30H,3,6,8H2/t14-,17-,19+,20-,21+/m1/s1 C21H24O10 0 Marvin 26.1 7 2026-09-22 +CPD-20010 InChIKey VZBPTZZTCBNBOZ-VJXVFPJBSA-N Marvin 26.1 7 2026-09-22 +CPD-20011 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c(C(=O)CCc2ccc(O)cc2)c1O C27H34O15 0 Marvin 26.1 7 2026-09-22 +CPD-20011 InChI InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H34O15 0 Marvin 26.1 7 2026-09-22 +CPD-20011 InChIKey WAWHTTXPRUWFCZ-DBGLWBBTSA-N Marvin 26.1 7 2026-09-22 +CPD-20012 SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2O)cc1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-20012 InChI InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-8,16-17,19-20H/b6-3+ C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-20012 InChIKey YQHMWTPYORBCMF-ZZXKWVIFSA-N Marvin 26.1 7 2026-09-22 +CPD-20014 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +CPD-20014 InChI InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/p-2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +CPD-20014 InChIKey FIAAVMJLAGNUKW-VQVVXJKKSA-L Marvin 26.1 7 2026-09-22 +CPD-20015 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc2OC(O)(CC(=O)c2c1O)c1ccc(O)cc1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-20015 InChI InChI=1S/C21H22O11/c22-7-13-16(26)18(28)19(29)20(31-13)15-10(24)5-12-14(17(15)27)11(25)6-21(30,32-12)8-1-3-9(23)4-2-8/h1-5,13,16,18-20,22-24,26-30H,6-7H2/t13-,16-,18+,19-,20+,21?/m1/s1 C21H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-20015 InChIKey XANYTXLTBWWGAJ-QMPIUYLCSA-N Marvin 26.1 7 2026-09-22 +CPD-20016 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c2C(=O)CC(O)(Oc2c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-])c1ccc(O)cc1 C27H31O16 -1 Marvin 26.1 7 2026-09-22 +CPD-20016 InChI InChI=1S/C27H32O16/c28-6-11-16(32)20(36)22(38)25(41-11)14-18(34)13-10(31)5-27(40,8-1-3-9(30)4-2-8)43-24(13)15(19(14)35)26-23(39)21(37)17(33)12(7-29)42-26/h1-4,11-12,16-17,20-23,25-26,28-30,32-40H,5-7H2/p-1/t11-,12-,16-,17-,20+,21+,22-,23-,25+,26+,27?/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-22 +CPD-20016 InChIKey MOFALENOUFVZRM-IGHLKJQESA-M Marvin 26.1 7 2026-09-22 +CPD-20017 SMILE Clc1cc(Cl)cc(c1)C1(CC(Cl)(Cl)Cl)CO1 C10H7Cl5O 0 Marvin 26.1 7 2026-09-22 +CPD-20017 InChI InChI=1S/C10H7Cl5O/c11-7-1-6(2-8(12)3-7)9(5-16-9)4-10(13,14)15/h1-3H,4-5H2 C10H7Cl5O 0 Marvin 26.1 7 2026-09-22 +CPD-20017 InChIKey IBZHOAONZVJLOB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20018 SMILE Nn1nnc2ccccc12 C6H6N4 0 Marvin 26.1 7 2026-09-22 +CPD-20018 InChI InChI=1S/C6H6N4/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H,7H2 C6H6N4 0 Marvin 26.1 7 2026-09-22 +CPD-20018 InChIKey JCXKHYLLVKZPKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-2002 SMILE C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38N5O11 -1 Marvin 26.1 7 2026-09-22 +CPD-2002 InChI InChI=1S/C35H39N5O11/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48)/p-1/t18-,19+,26+,27-/m0/s1 C35H38N5O11 -1 Marvin 26.1 7 2026-09-22 +CPD-2002 InChIKey LLMKLMMXMOTPRU-YOAXHERRSA-M Marvin 26.1 7 2026-09-22 +CPD-20021 SMILE Oc1cc(O)c(C(=O)c2ccc(O)c(O)c2)c(O)c1 C13H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-20021 InChI InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H C13H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-20021 InChIKey XNWPXDGRBWJIES-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20022 SMILE Oc1cc(O)c(C=O)c(O)c1 C7H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-20022 InChI InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H C7H6O4 0 Marvin 26.1 7 2026-09-22 +CPD-20022 InChIKey BTQAJGSMXCDDAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20023 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c(C(=O)CC(=O)c2ccc(O)cc2)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1[O-] C27H31O16 -1 Marvin 26.1 7 2026-09-22 +CPD-20023 InChI InChI=1S/C27H32O16/c28-6-12-17(33)22(38)24(40)26(42-12)15-19(35)14(11(32)5-10(31)8-1-3-9(30)4-2-8)20(36)16(21(15)37)27-25(41)23(39)18(34)13(7-29)43-27/h1-4,12-13,17-18,22-30,33-41H,5-7H2/p-1/t12-,13-,17-,18-,22+,23+,24-,25-,26+,27+/m1/s1 C27H31O16 -1 Marvin 26.1 7 2026-09-22 +CPD-20023 InChIKey LNMNCAAOLZJCPN-DBGLWBBTSA-M Marvin 26.1 7 2026-09-22 +CPD-20025 SMILE O=C(CCc1ccccc1)c1ccccc1 C15H14O 0 Marvin 26.1 7 2026-09-22 +CPD-20025 InChI InChI=1S/C15H14O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2 C15H14O 0 Marvin 26.1 7 2026-09-22 +CPD-20025 InChIKey QGGZBXOADPVUPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20026 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](OP([O-])([O-])=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C C43H57N4O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20026 InChI InChI=1S/C43H59N4O15P/c1-21-12-11-13-22(2)42(54)45-33-28(20-44-47-17-15-46(9)16-18-47)36(51)30-31(37(33)52)35(50)26(6)40-32(30)41(53)43(8,61-40)59-19-14-29(58-10)23(3)39(60-27(7)48)25(5)34(49)24(4)38(21)62-63(55,56)57/h11-14,19-21,23-25,29,34,38-39,49-52H,15-18H2,1-10H3,(H,45,54)(H2,55,56,57)/p-2/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24-,25+,29-,34+,38-,39+,43-/m0/s1 C43H57N4O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20026 InChIKey DLPFYGTUMXCNLJ-WSSVZIAPSA-L Marvin 26.1 7 2026-09-22 +CPD-20027 SMILE [NH3+]CCCC[C@H]([NH3+])CC([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20027 InChI InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20027 InChIKey PJDINCOFOROBQW-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +CPD-20028 SMILE [NH3+]CCCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20028 InChI InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6(9)7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20028 InChIKey NMDDZEVVQDPECF-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +CPD-20029 SMILE [NH3+]CCC(O)C[NH3+] C4H14N2O 2 Marvin 26.1 7 2026-09-22 +CPD-20029 InChI InChI=1S/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/p+2 C4H14N2O 2 Marvin 26.1 7 2026-09-22 +CPD-20029 InChIKey HXMVNCMPQGPRLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-20030 SMILE CC(=C)[C@H]1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-20030 InChI InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3/t10-/m1/s1 C10H14O 0 Marvin 26.1 7 2026-09-22 +CPD-20030 InChIKey RUMOYJJNUMEFDD-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-20031 SMILE COc1ccc2[C@H]3COc4cc(O)ccc4[C@H]3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-20031 InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3/t13-,16-/m1/s1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-20031 InChIKey NSRJSISNDPOJOP-CZUORRHYSA-N Marvin 26.1 7 2026-09-22 +CPD-20032 SMILE COc1ccc([C@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-20032 InChI InChI=1S/C16H16O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,16-19H,8H2,1H3/t13-,16+/m1/s1 C16H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-20032 InChIKey YZBBUYKPTHDZHF-CJNGLKHVSA-N Marvin 26.1 7 2026-09-22 +CPD-20033 SMILE O=C1c2nc[nH]c2Nc2nccn12 C7H5N5O 0 Marvin 26.1 7 2026-09-22 +CPD-20033 InChI InChI=1S/C7H5N5O/c13-6-4-5(10-3-9-4)11-7-8-1-2-12(6)7/h1-3H,(H,8,11)(H,9,10) C7H5N5O 0 Marvin 26.1 7 2026-09-22 +CPD-20033 InChIKey JAQUADIPBIOFCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20034 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-20034 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-22 +CPD-20034 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20035 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-20035 InChI InChI=1S/C11H16N5O6P/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(22-8)3-21-23(18,19)20/h4-8,12,17H,2-3H2,1H3,(H2,18,19,20)/p-1/t6-,7+,8+/m0/s1 C11H15N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD-20035 InChIKey ZADFQQACHTYMIF-XLPZGREQSA-M Marvin 26.1 7 2026-09-22 +CPD-20036 SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C1=[NH2+] C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD-20036 InChI InChI=1S/C11H18N5O12P3/c1-15-4-14-11-9(10(15)12)13-5-16(11)8-2-6(17)7(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h4-8,12,17H,2-3H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/p-3/t6-,7+,8+/m0/s1 C11H15N5O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD-20036 InChIKey IHCUIOJGPHXEOP-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +CPD-20037 SMILE CCCc1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD-20037 InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD-20037 InChIKey ODLMAHJVESYWTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20038 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C)=C4C=C)c(C)c3C=C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20038 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)24(14-27-21(8-2)18(5)32(42)36-27)34-26(20)13-25-17(4)22(9-11-30(38)39)28(35-25)15-29-23(10-12-31(40)41)19(6)33(43)37-29/h7-8,14-15,34-35H,1-2,9-13H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b27-14+,29-15+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20038 InChIKey PYLPHVPVRWKPAL-PSGQPRMVSA-J Marvin 26.1 7 2026-09-22 +CPD-20039 SMILE O[C@@H]1c2ccc(O)cc2OC[C@]1(O)c1cc2OCOc2cc1O C16H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-20039 InChI InChI=1S/C16H14O7/c17-8-1-2-9-12(3-8)21-6-16(20,15(9)19)10-4-13-14(5-11(10)18)23-7-22-13/h1-5,15,17-20H,6-7H2/t15-,16+/m1/s1 C16H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-20039 InChIKey KHOHESBWQHHPLS-CVEARBPZSA-N Marvin 26.1 7 2026-09-22 +CPD-20040 SMILE Oc1ccc2C[C@](O)(COc2c1)c1cc2OCOc2cc1O C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-20040 InChI InChI=1S/C16H14O6/c17-10-2-1-9-6-16(19,7-20-13(9)3-10)11-4-14-15(5-12(11)18)22-8-21-14/h1-5,17-19H,6-8H2/t16-/m0/s1 C16H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-20040 InChIKey HQMOTYNSXCURDB-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +CPD-20042 SMILE CC(=C)c1cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2o1 C20H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-20042 InChI InChI=1S/C20H16O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-8,19,21-22H,1,9H2,2H3/t19-,20+/m0/s1 C20H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-20042 InChIKey KHFZEHXVYWEIHZ-VQTJNVASSA-N Marvin 26.1 7 2026-09-22 +CPD-20043 SMILE COc1cc2OC[C@]3(O)[C@@H](Oc4cc(O)ccc34)c2cc1CC=C(C)C C21H22O5 0 Marvin 26.1 7 2026-09-22 +CPD-20043 InChI InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1 C21H22O5 0 Marvin 26.1 7 2026-09-22 +CPD-20043 InChIKey WOKIXZBYDPTMJD-LEWJYISDSA-N Marvin 26.1 7 2026-09-22 +CPD-20046 SMILE OC[C@H](O)[C@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20046 InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3-/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20046 InChIKey JPIJQSOTBSSVTP-HRFVKAFMSA-M Marvin 26.1 7 2026-09-22 +CPD-20047 SMILE CCCCCCC=C=CC(=O)N(CCS)C(C)=O C14H23NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-20047 InChI InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-10-14(17)15(11-12-18)13(2)16/h8,10,18H,3-7,11-12H2,1-2H3 C14H23NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-20047 InChIKey OMCROYZNXNBCBC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20048 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=C([*])C(=O)c2c1O)c1c([*])c([*])c([*])c([*])c1[*] C21H13O9R6 -1 Marvin 26.1 7 2026-09-22 +CPD-20049 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C14H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20049 InChI InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/p-1/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H18NO10S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20049 InChIKey WWBNBPSEKLOHJU-RFEZBLSLSA-M Marvin 26.1 7 2026-09-22 +CPD-20050 SMILE Oc1ccc(CC=[N+]([O-])[O-])cc1 C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20050 InChI InChI=1S/C8H8NO3/c10-8-3-1-7(2-4-8)5-6-9(11)12/h1-4,6H,5H2,(H-,10,11,12)/q-1 C8H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20050 InChIKey CSVYVVQDEQONIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20051 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O)C([O-])=O C18H21N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-20051 InChI InChI=1S/C18H24N4O8S/c19-12(18(28)29)5-6-14(24)21-13(17(27)20-8-16(25)26)9-31-15(22-30)7-10-1-3-11(23)4-2-10/h1-4,12-13,23,30H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/p-3/b22-15-/t12-,13-/m0/s1 C18H21N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-20051 InChIKey ASVZVVIRLJACCB-XUJJJAFJSA-K Marvin 26.1 7 2026-09-22 +CPD-20052 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=NCC([O-])=O C13H16N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20052 InChI InChI=1S/C13H17N3O5S/c14-10(13(20)15-6-12(18)19)7-22-11(16-21)5-8-1-3-9(17)4-2-8/h1-4,10,17,21H,5-7,14H2,(H,15,20)(H,18,19)/p-1/b16-11-/t10-/m0/s1 C13H16N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20052 InChIKey XWMFADDZWPFBPQ-WSJCWXPMSA-M Marvin 26.1 7 2026-09-22 +CPD-20053 SMILE ON=C([S-])Cc1ccc(O)cc1 C8H8NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-20053 InChI InChI=1S/C8H9NO2S/c10-7-3-1-6(2-4-7)5-8(12)9-11/h1-4,10-11H,5H2,(H,9,12)/p-1 C8H8NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-20053 InChIKey LPISVKQODWVLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20054 SMILE OC[C@H]1O[C@@H](S\C(Cc2ccc(O)cc2)=N/O)[C@H](O)[C@@H](O)[C@@H]1O C14H19NO7S 0 Marvin 26.1 7 2026-09-22 +CPD-20054 InChI InChI=1S/C14H19NO7S/c16-6-9-11(18)12(19)13(20)14(22-9)23-10(15-21)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-21H,5-6H2/b15-10-/t9-,11-,12+,13-,14+/m1/s1 C14H19NO7S 0 Marvin 26.1 7 2026-09-22 +CPD-20054 InChIKey SOUNOQPUSGGIJJ-RFEZBLSLSA-N Marvin 26.1 7 2026-09-22 +CPD-20055 SMILE Oc1ccc(CC([S-])=NOS([O-])(=O)=O)cc1 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-22 +CPD-20055 InChI InChI=1S/C8H9NO5S2/c10-7-3-1-6(2-4-7)5-8(15)9-14-16(11,12)13/h1-4,10H,5H2,(H,9,15)(H,11,12,13)/p-2 C8H7NO5S2 -2 Marvin 26.1 7 2026-09-22 +CPD-20055 InChIKey ZTPMQVNUISITTG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-20056 SMILE Oc1ccc(CN=C=S)cc1 C8H7NOS 0 Marvin 26.1 7 2026-09-22 +CPD-20056 InChI InChI=1S/C8H7NOS/c10-8-3-1-7(2-4-8)5-9-6-11/h1-4,10H,5H2 C8H7NOS 0 Marvin 26.1 7 2026-09-22 +CPD-20056 InChIKey ATKWJXUJUNLTFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20057 SMILE C1[NH2+][C@@H](CC=C1)c1cccnc1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +CPD-20057 InChI InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-4,6,8,10,12H,5,7H2/p+1/t10-/m0/s1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +CPD-20057 InChIKey SOPPBXUYQGUQHE-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +CPD-20058 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])C(N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])C(C)CC)[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20058 InChI InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)/p-6/t31-,32?,33-,34-,36+,37+,38+,39+,40+,41+,42-,44?,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20058 InChIKey YAMZKVXJHUGXEM-LMCCACNJSA-H Marvin 26.1 7 2026-09-22 +CPD-20059 SMILE CCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C55H90N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20059 InChI InChI=1S/C55H96N16O13/c1-6-7-8-9-13-16-43(74)62-35(17-23-56)50(79)71-45(33(5)73)55(84)67-38(20-26-59)47(76)66-40-22-28-61-54(83)44(32(4)72)70-51(80)39(21-27-60)64-46(75)36(18-24-57)65-52(81)41(29-31(2)3)68-53(82)42(30-34-14-11-10-12-15-34)69-48(77)37(19-25-58)63-49(40)78/h10-12,14-15,31-33,35-42,44-45,72-73H,6-9,13,16-30,56-60H2,1-5H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/p-6/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1 C55H90N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20059 InChIKey MUZYEKLWXWDOOD-RUDZPDEXSA-H Marvin 26.1 7 2026-09-22 +CPD-20060 SMILE CCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C54H88N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20060 InChI InChI=1S/C54H94N16O13/c1-6-7-8-12-15-42(73)61-34(16-22-55)49(78)70-44(32(5)72)54(83)66-37(19-25-58)46(75)65-39-21-27-60-53(82)43(31(4)71)69-50(79)38(20-26-59)63-45(74)35(17-23-56)64-51(80)40(28-30(2)3)67-52(81)41(29-33-13-10-9-11-14-33)68-47(76)36(18-24-57)62-48(39)77/h9-11,13-14,30-32,34-41,43-44,71-72H,6-8,12,15-29,55-59H2,1-5H3,(H,60,82)(H,61,73)(H,62,77)(H,63,74)(H,64,80)(H,65,75)(H,66,83)(H,67,81)(H,68,76)(H,69,79)(H,70,78)/p-6/t31-,32-,34+,35+,36+,37+,38+,39+,40+,41-,43+,44+/m1/s1 C54H88N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20060 InChIKey DFEINBRRTFYPQB-KOEMQTGPSA-H Marvin 26.1 7 2026-09-22 +CPD-20061 SMILE CCCCCCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20061 InChI InChI=1S/C56H98N16O13/c1-6-7-8-9-10-14-17-44(75)63-36(18-24-57)51(80)72-46(34(5)74)56(85)68-39(21-27-60)48(77)67-41-23-29-62-55(84)45(33(4)73)71-52(81)40(22-28-61)65-47(76)37(19-25-58)66-53(82)42(30-32(2)3)69-54(83)43(31-35-15-12-11-13-16-35)70-49(78)38(20-26-59)64-50(41)79/h11-13,15-16,32-34,36-43,45-46,73-74H,6-10,14,17-31,57-61H2,1-5H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p-6/t33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-20061 InChIKey RGUCBEFVOXUBFX-KKUCYLEMSA-H Marvin 26.1 7 2026-09-22 +CPD-20062 SMILE CC[C@@H](C)CCC(O)CC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-20062 InChI InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)/p-6/t31-,32-,33-,35?,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O14 -6 Marvin 26.1 7 2026-09-22 +CPD-20062 InChIKey VXKUKGSGMZZTDI-JHFUZREUSA-H Marvin 26.1 7 2026-09-22 +CPD-20063 SMILE CC(C)CCCCC([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20063 InChI InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20063 InChIKey OEOIWYCWCDBOPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20065 SMILE CCC(C)CCC(O)CC([O-])=O C9H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20065 InChI InChI=1S/C9H18O3/c1-3-7(2)4-5-8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p-1 C9H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20065 InChIKey CKOHYUUVZVLYIP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20067 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20067 InChIKey WZXSCLOEBAZOTJ-GYCJNRKJSA-K Marvin 26.1 7 2026-09-22 +CPD-20068 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20068 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20068 InChIKey WEOMLABQFSVBKP-PARKMBRWSA-K Marvin 26.1 7 2026-09-22 +CPD-20069 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20069 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(68(89)63(47-84)101-78)105-80-73(94)77(70(91)64(48-85)103-80)107-81-74(95)76(69(90)65(49-86)104-81)106-79-72(93)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20069 InChIKey JVFOXZWIJXUDDC-AFORAGQFSA-K Marvin 26.1 7 2026-09-22 +CPD-20070 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20070 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 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C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-20073 InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6-13,21H,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-20073 InChIKey XWCYDHJOKKGVHC-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +CPD-20074 SMILE CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=S)N=C1[O-] C10H13N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20074 InChI InChI=1S/C10H14N2O5S/c1-4-2-12(10(18)11-8(4)16)9-7(15)6(14)5(3-13)17-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,18)/p-1/t5-,6-,7-,9-/m1/s1 C10H13N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20074 InChIKey SNNBPMAXGYBMHM-JXOAFFINSA-M Marvin 26.1 7 2026-09-22 +CPD-20075 SMILE C[C@@H]1CC[C@H]2[C@]3(C)C[C@@H]3CC(C)(C)C[C@@]12O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-20075 InChI InChI=1S/C15H26O/c1-10-5-6-12-14(4)8-11(14)7-13(2,3)9-15(10,12)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15-/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-20075 InChIKey KVFZUTBKAXAVDX-CYHVGBIXSA-N Marvin 26.1 7 2026-09-22 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2026-09-22 +CPD-20171 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O8 0 Marvin 26.1 7 2026-09-22 +CPD-20171 InChI InChI=1S/C23H30O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,15,17-18,24-27,29-30H,8-10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H30O8 0 Marvin 26.1 7 2026-09-22 +CPD-20171 InChIKey VWIPRLLXWTUBOM-KLMFUOAUSA-N Marvin 26.1 7 2026-09-22 +CPD-20172 SMILE COc1cc(C)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-20172 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(25)17(12)20(28)32-10-13-8-23(29)11-21(2,3)19(27)18(23)22(4)9-16(26)24(13,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-20172 InChIKey VLEMRNJNGITGCB-QSNWBFGMSA-N Marvin 26.1 7 2026-09-22 +CPD-20173 SMILE COc1cc(O)c(C(=O)OCC2=C[C@]3(O)CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20173 InChI InChI=1S/C24H31ClO8/c1-11-16(13(26)6-14(32-5)17(11)25)20(29)33-9-12-7-23(30)10-21(2,3)19(28)18(23)22(4)8-15(27)24(12,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H31ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20173 InChIKey RFGVTAUBLVGNQH-IQEKTTGQSA-N Marvin 26.1 7 2026-09-22 +CPD-20175 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)CC3C=C(C=O)[C@]12O C23H27ClO6 0 Marvin 26.1 7 2026-09-22 +CPD-20175 InChI InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12?,14-,17+,22+,23-/m0/s1 C23H27ClO6 0 Marvin 26.1 7 2026-09-22 +CPD-20175 InChIKey UHFQTECWVLYLBG-TUVUYQQTSA-N Marvin 26.1 7 2026-09-22 +CPD-20176 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20176 InChI InChI=1S/C24H31ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20176 InChIKey UMEBHTBMSZKYQM-UEXMDZLUSA-N Marvin 26.1 7 2026-09-22 +CPD-20177 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20177 InChI InChI=1S/C23H27ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,9,11,15,17,19,26-28,30H,7-8H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20177 InChIKey QXPGYRDUXBYJHG-NDVLAHOZSA-N Marvin 26.1 7 2026-09-22 +CPD-20178 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@H]3C=C(CO)[C@]12O C23H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20178 InChI InChI=1S/C23H29ClO7/c1-10-16(13(26)6-14(27)18(10)24)20(29)31-15-8-22(4)17-11(7-21(2,3)19(17)28)5-12(9-25)23(15,22)30/h5-6,11,15,17,19,25-28,30H,7-9H2,1-4H3/t11-,15-,17-,19-,22-,23+/m1/s1 C23H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20178 InChIKey PBSFHHQIJGTBQH-NDVLAHOZSA-N Marvin 26.1 7 2026-09-22 +CPD-20179 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO6 0 Marvin 26.1 7 2026-09-22 +CPD-20179 InChI InChI=1S/C24H29ClO6/c1-12-19(16(27)7-17(30-5)20(12)25)21(28)31-18-10-23(4)15-9-22(2,3)8-13(15)6-14(11-26)24(18,23)29/h6-7,11,13,15,18,27,29H,8-10H2,1-5H3/t13-,15+,18-,23-,24+/m1/s1 C24H29ClO6 0 Marvin 26.1 7 2026-09-22 +CPD-20179 InChIKey QETHRCCHQRWBIJ-OXKPQTCESA-N Marvin 26.1 7 2026-09-22 +CPD-20180 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23O)c(O)c1 C24H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-20180 InChI InChI=1S/C24H30O6/c1-13-6-16(29-5)8-18(26)20(13)21(27)30-19-11-23(4)17-10-22(2,3)9-14(17)7-15(12-25)24(19,23)28/h6-8,12,14,17,19,26,28H,9-11H2,1-5H3/t14-,17+,19-,23-,24+/m1/s1 C24H30O6 0 Marvin 26.1 7 2026-09-22 +CPD-20180 InChIKey ISKWRTCZWOXOOF-GNMVUSIZSA-N Marvin 26.1 7 2026-09-22 +CPD-20181 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C([O-])=O)[C@]12O C23H27O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20181 InChI InChI=1S/C23H28O7/c1-11-5-13(24)7-16(25)18(11)20(28)30-17-10-22(4)15-9-21(2,3)8-12(15)6-14(19(26)27)23(17,22)29/h5-7,12,15,17,24-25,29H,8-10H2,1-4H3,(H,26,27)/p-1/t12-,15+,17-,22-,23+/m1/s1 C23H27O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20181 InChIKey AOCKXACXCVTXBB-NJHYUGCKSA-M Marvin 26.1 7 2026-09-22 +CPD-20182 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20182 InChI InChI=1S/C24H33ClO7/c1-11-18(15(27)6-16(31-5)19(11)25)21(29)32-17-9-23(4)13-8-22(2,3)7-12(13)20(28)14(10-26)24(17,23)30/h6,12-14,17,20,26-28,30H,7-10H2,1-5H3/t12-,13+,14-,17-,20+,23-,24+/m1/s1 C24H33ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20182 InChIKey CDZOUKIQVOWDFN-DRCOUIQZSA-N Marvin 26.1 7 2026-09-22 +CPD-20183 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@H]4[C@H](O)[C@@H](CO)[C@]23O)c(C)c1Cl C24H33ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20183 InChI InChI=1S/C24H33ClO8/c1-10-16(13(27)6-14(32-5)18(10)25)21(30)33-15-8-23(4)17-11(7-22(2,3)20(17)29)19(28)12(9-26)24(15,23)31/h6,11-12,15,17,19-20,26-29,31H,7-9H2,1-5H3/t11-,12-,15-,17-,19+,20-,23-,24+/m1/s1 C24H33ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20183 InChIKey LQTJAFFCCNXSBS-BMJVCCQBSA-N Marvin 26.1 7 2026-09-22 +CPD-20184 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(C)c1Cl C24H29ClO5 0 Marvin 26.1 7 2026-09-22 +CPD-20184 InChI InChI=1S/C24H29ClO5/c1-12-19(16(27)7-17(29-5)21(12)25)22(28)30-18-10-24(4)15-9-23(2,3)8-13(15)6-14(11-26)20(18)24/h7,11,13,15,18,27H,6,8-10H2,1-5H3/t13-,15+,18-,24-/m1/s1 C24H29ClO5 0 Marvin 26.1 7 2026-09-22 +CPD-20184 InChIKey HTYGPZSURXEEQG-OGWDGIBJSA-N Marvin 26.1 7 2026-09-22 +CPD-20186 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4CC(C=O)=C23)c(O)c1 C24H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-20186 InChI InChI=1S/C24H30O5/c1-13-6-16(28-5)8-18(26)20(13)22(27)29-19-11-24(4)17-10-23(2,3)9-14(17)7-15(12-25)21(19)24/h6,8,12,14,17,19,26H,7,9-11H2,1-5H3/t14-,17+,19-,24-/m1/s1 C24H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-20186 InChIKey HWLRIFRIRNSGBG-FYZPGWFASA-N Marvin 26.1 7 2026-09-22 +CPD-20187 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3CC(C=O)=C12 C23H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20187 InChI InChI=1S/C23H28O5/c1-12-5-15(25)7-17(26)19(12)21(27)28-18-10-23(4)16-9-22(2,3)8-13(16)6-14(11-24)20(18)23/h5,7,11,13,16,18,25-26H,6,8-10H2,1-4H3/t13-,16+,18-,23-/m1/s1 C23H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20187 InChIKey YKJKVMVWEPRNEG-APQAJVFDSA-N Marvin 26.1 7 2026-09-22 +CPD-20188 SMILE COc1cc(O)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20188 InChI InChI=1S/C24H31ClO7/c1-11-17(14(26)7-15(31-5)19(11)25)21(29)32-10-13-6-12-8-22(2,3)20(28)18(12)23(4)9-16(27)24(13,23)30/h6-7,12,16,18,20,26-28,30H,8-10H2,1-5H3/t12?,16-,18-,20-,23-,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20188 InChIKey CJNLXKYQKWFRHQ-NKKOJTMQSA-N Marvin 26.1 7 2026-09-22 +CPD-20189 SMILE COc1cc(C)c(C(=O)OCC2=CC3CC(C)(C)[C@H](O)[C@@H]3[C@@]3(C)C[C@@H](O)[C@@]23O)c(O)c1 C24H32O7 0 Marvin 26.1 7 2026-09-22 +CPD-20189 InChI InChI=1S/C24H32O7/c1-12-6-15(30-5)8-16(25)18(12)21(28)31-11-14-7-13-9-22(2,3)20(27)19(13)23(4)10-17(26)24(14,23)29/h6-8,13,17,19-20,25-27,29H,9-11H2,1-5H3/t13?,17-,19-,20-,23-,24+/m1/s1 C24H32O7 0 Marvin 26.1 7 2026-09-22 +CPD-20189 InChIKey LBEGSQVVWJVFHH-MFWOBCTISA-N Marvin 26.1 7 2026-09-22 +CPD-20190 SMILE C[C@]12C[C@@H](O)[C@@]1(O)C(CO)=C[C@]1(O)CC(C)(C)[C@H](O)[C@H]21 C15H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-20190 InChI InChI=1S/C15H24O5/c1-12(2)7-14(19)4-8(6-16)15(20)9(17)5-13(15,3)10(14)11(12)18/h4,9-11,16-20H,5-7H2,1-3H3/t9-,10-,11-,13-,14+,15+/m1/s1 C15H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-20190 InChIKey LQKHQNLULMMOOE-SCHIXGKNSA-N Marvin 26.1 7 2026-09-22 +CPD-20192 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@@H]3[C@@H](CC(C)(C)[C@@H]3O)C=C(C=O)[C@]12O C23H28O7 0 Marvin 26.1 7 2026-09-22 +CPD-20192 InChI InChI=1S/C23H28O7/c1-11-5-14(25)7-15(26)17(11)20(28)30-16-9-22(4)18-12(8-21(2,3)19(18)27)6-13(10-24)23(16,22)29/h5-7,10,12,16,18-19,25-27,29H,8-9H2,1-4H3/t12-,16-,18-,19-,22-,23+/m1/s1 C23H28O7 0 Marvin 26.1 7 2026-09-22 +CPD-20192 InChIKey VNRLQDGXGABKPC-METLCYJQSA-N Marvin 26.1 7 2026-09-22 +CPD-20193 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H28O8 0 Marvin 26.1 7 2026-09-22 +CPD-20193 InChI InChI=1S/C23H28O8/c1-11-5-13(25)6-14(26)16(11)19(28)31-15-8-21(4)17-18(27)20(2,3)10-22(17,29)7-12(9-24)23(15,21)30/h5-7,9,15,17-18,25-27,29-30H,8,10H2,1-4H3/t15-,17-,18-,21-,22+,23+/m1/s1 C23H28O8 0 Marvin 26.1 7 2026-09-22 +CPD-20193 InChIKey BYWJNFQCWYEWHX-KLMFUOAUSA-N Marvin 26.1 7 2026-09-22 +CPD-20194 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20194 InChI InChI=1S/C24H29ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,9,15,18-19,27-28,30-31H,8,10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1 C24H29ClO8 0 Marvin 26.1 7 2026-09-22 +CPD-20194 InChIKey RCBZBPPFXBBNCD-IQEKTTGQSA-N Marvin 26.1 7 2026-09-22 +CPD-20195 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(O)c1 C24H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-20195 InChI InChI=1S/C24H32O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,16,18-19,25-27,29-30H,9-11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H32O8 0 Marvin 26.1 7 2026-09-22 +CPD-20195 InChIKey XXMVVKDVYBWXPQ-QSNWBFGMSA-N Marvin 26.1 7 2026-09-22 +CPD-20196 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)c(C)c1Cl C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20196 InChI InChI=1S/C24H31ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,16-17,26-27,29-30H,8-11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H31ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20196 InChIKey MTMJUSLUGGIJKC-FUVFEPFRSA-N Marvin 26.1 7 2026-09-22 +CPD-20197 SMILE Cc1c(Cl)c(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(C=O)[C@]12O C23H27ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20197 InChI InChI=1S/C23H27ClO7/c1-11-17(13(26)5-14(27)18(11)24)19(28)31-16-8-21(4)15-7-20(2,3)10-22(15,29)6-12(9-25)23(16,21)30/h5-6,9,15-16,26-27,29-30H,7-8,10H2,1-4H3/t15-,16-,21-,22+,23+/m1/s1 C23H27ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20197 InChIKey YLRYEAULWVNKHX-ORDITMOKSA-N Marvin 26.1 7 2026-09-22 +CPD-20198 SMILE COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 C24H30O8 0 Marvin 26.1 7 2026-09-22 +CPD-20198 InChI InChI=1S/C24H30O8/c1-12-6-14(31-5)7-15(26)17(12)20(28)32-16-9-22(4)18-19(27)21(2,3)11-23(18,29)8-13(10-25)24(16,22)30/h6-8,10,16,18-19,26-27,29-30H,9,11H2,1-5H3/t16-,18-,19-,22-,23+,24+/m1/s1 C24H30O8 0 Marvin 26.1 7 2026-09-22 +CPD-20198 InChIKey PETDNGRBYPTDNI-QSNWBFGMSA-N Marvin 26.1 7 2026-09-22 +CPD-20199 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@@]3(O)C=C(CO)[C@]12O C23H30O7 0 Marvin 26.1 7 2026-09-22 +CPD-20199 InChI InChI=1S/C23H30O7/c1-12-5-14(25)6-15(26)18(12)19(27)30-17-9-21(4)16-8-20(2,3)11-22(16,28)7-13(10-24)23(17,21)29/h5-7,16-17,24-26,28-29H,8-11H2,1-4H3/t16-,17-,21-,22+,23+/m1/s1 C23H30O7 0 Marvin 26.1 7 2026-09-22 +CPD-20199 InChIKey ABFOJGYAILKEJB-MTJRIOAFSA-N Marvin 26.1 7 2026-09-22 +CPD-202 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-202 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-5/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-202 InChIKey ZKWNOTQHFKYUNU-JGCIYWTLSA-I Marvin 26.1 7 2026-09-22 +CPD-20200 SMILE Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3CC(C)(C)C[C@H]3C=C(C=O)[C@]12O C23H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-20200 InChI InChI=1S/C23H28O6/c1-12-5-15(25)7-17(26)19(12)20(27)29-18-10-22(4)16-9-21(2,3)8-13(16)6-14(11-24)23(18,22)28/h5-7,11,13,16,18,25-26,28H,8-10H2,1-4H3/t13-,16+,18-,22-,23+/m1/s1 C23H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-20200 InChIKey SJZRUQOYQZRISL-IDOJSZHESA-N Marvin 26.1 7 2026-09-22 +CPD-20201 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20201 InChI InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20201 InChIKey XOGUZUVXPLTDMB-FUVFEPFRSA-N Marvin 26.1 7 2026-09-22 +CPD-20202 SMILE COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@@H]4[C@@H](CC(C)(C)[C@@H]4O)C=C(C=O)[C@]23O)c(C)c1Cl C24H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20202 InChI InChI=1S/C24H29ClO7/c1-11-17(14(27)7-15(31-5)19(11)25)21(29)32-16-9-23(4)18-12(8-22(2,3)20(18)28)6-13(10-26)24(16,23)30/h6-7,10,12,16,18,20,27-28,30H,8-9H2,1-5H3/t12-,16-,18-,20-,23-,24+/m1/s1 C24H29ClO7 0 Marvin 26.1 7 2026-09-22 +CPD-20202 InChIKey LNEWYAZEAYTKQI-UEXMDZLUSA-N Marvin 26.1 7 2026-09-22 +CPD-20203 SMILE CCc1c(CC2=C(C)C3C(N2)\C(CC3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H39N4O8 -3 Marvin 26.1 7 2026-09-22 +CPD-20203 InChI InChI=1S/C33H42N4O8/c1-6-17-20(13-38)24(12-33(45)21(7-2)15(4)31(42)37-33)34-23(17)11-22-16(5)27-25(39)10-19(30(27)35-22)29-18(8-9-26(40)41)14(3)28(36-29)32(43)44/h7,14,18,27-28,30,34-36,38,45H,2,6,8-13H2,1,3-5H3,(H,37,42)(H,40,41)(H,43,44)/p-3/b29-19+/t14-,18-,27?,28-,30?,33?/m0/s1 C33H39N4O8 -3 Marvin 26.1 7 2026-09-22 +CPD-20203 InChIKey LYQKBOSZCGRRCF-HEMFHTGPSA-K Marvin 26.1 7 2026-09-22 +CPD-20204 SMILE CCc1c(CC2=C(C)C3C(N2)\C(C(=O)C3=O)=C2\N[C@@H]([C@@H](C)[C@@H]2CCC([O-])=O)C([O-])=O)[nH]c(CC2(O)N=C([O-])C(C)=C2C=C)c1CO C33H37N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-20204 InChI InChI=1S/C33H40N4O9/c1-6-16-18(12-38)22(11-33(46)19(7-2)14(4)31(43)37-33)34-21(16)10-20-15(5)24-28(35-20)25(30(42)29(24)41)27-17(8-9-23(39)40)13(3)26(36-27)32(44)45/h7,13,17,24,26,28,34-36,38,46H,2,6,8-12H2,1,3-5H3,(H,37,43)(H,39,40)(H,44,45)/p-3/b27-25-/t13-,17-,24?,26-,28?,33?/m0/s1 C33H37N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-20204 InChIKey VMGFYXBYQDFQNZ-KOKIPHPPSA-K Marvin 26.1 7 2026-09-22 +CPD-20205 SMILE Oc1ccc2N[C-](Sc2c1)C#N C8H5N2OS -1 Marvin 26.1 7 2026-09-22 +CPD-20205 InChI InChI=1S/C8H5N2OS/c9-4-8-10-6-2-1-5(11)3-7(6)12-8/h1-3,10-11H/q-1 C8H5N2OS -1 Marvin 26.1 7 2026-09-22 +CPD-20205 InChIKey NRZKYVXFXGOFFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20206 SMILE Oc1ccc2nc(sc2c1)C1=N[C@@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20206 InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m0/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20206 InChIKey BJGNCJDXODQBOB-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-20207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +CPD-20207 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18+,22+,23+,24-,30+/m0/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +CPD-20207 InChIKey UIZNKBFSRZHFMA-UMHTZZNJSA-I Marvin 26.1 7 2026-09-22 +CPD-20208 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-20208 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11+,14+,15+,20+/m0/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-20208 InChIKey DVLIEEOCYVGZDS-GAWQNOGWSA-N Marvin 26.1 7 2026-09-22 +CPD-20209 SMILE [NH3+]C(CSc1cc(O)ccc1O)C([O-])=O C9H11NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-20209 InChI InChI=1S/C9H11NO4S/c10-6(9(13)14)4-15-8-3-5(11)1-2-7(8)12/h1-3,6,11-12H,4,10H2,(H,13,14) C9H11NO4S 0 Marvin 26.1 7 2026-09-22 +CPD-20209 InChIKey PPIPYRLQCKPBQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-2021 SMILE CC[C@]1(C)OC1CC\C(C)=C\CC\C(C)=C\C([O-])=O C16H25O3 -1 Marvin 26.1 7 2026-09-22 +CPD-2021 InChI InChI=1S/C16H26O3/c1-5-16(4)14(19-16)10-9-12(2)7-6-8-13(3)11-15(17)18/h7,11,14H,5-6,8-10H2,1-4H3,(H,17,18)/p-1/b12-7+,13-11+/t14?,16-/m0/s1 C16H25O3 -1 Marvin 26.1 7 2026-09-22 +CPD-2021 InChIKey CZRJNVJQSPMQTQ-UKGUQDEXSA-M Marvin 26.1 7 2026-09-22 +CPD-20210 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]2CSC(=N2)c2nc3ccc(O)cc3s2)[C@@H](O)[C@H]1O C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-20210 InChI InChI=1S/C21H20N7O9PS2/c22-16-13-17(24-6-23-16)28(7-25-13)20-15(31)14(30)11(36-20)4-35-38(33,34)37-21(32)10-5-39-18(27-10)19-26-9-2-1-8(29)3-12(9)40-19/h1-3,6-7,10-11,14-15,20,29-31H,4-5H2,(H,33,34)(H2,22,23,24)/t10-,11-,14-,15-,20-/m1/s1 C21H20N7O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-20210 InChIKey DVLIEEOCYVGZDS-RIWZETFMSA-N Marvin 26.1 7 2026-09-22 +CPD-20211 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1CSC(=N1)c1nc2ccc(O)cc2s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +CPD-20211 InChI InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-5/t17-,18-,22-,23-,24+,30-/m1/s1 C32H37N9O18P3S3 -5 Marvin 26.1 7 2026-09-22 +CPD-20211 InChIKey UIZNKBFSRZHFMA-FDGSWQJKSA-I Marvin 26.1 7 2026-09-22 +CPD-20212 SMILE Oc1ccc2nc(sc2c1)-c1nc(cs1)C([O-])=O C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20212 InChI InChI=1S/C11H6N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-4,14H,(H,15,16)/p-1 C11H5N2O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD-20212 InChIKey CYCGRDQQIOGCKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20213 SMILE CN1C(=O)C=C(C)c2cc3C(C)=CC(=O)N4C(C[NH3+])COc(c12)c34 C18H20N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-20213 InChI InChI=1S/C18H19N3O3/c1-9-4-14(22)20(3)16-12(9)6-13-10(2)5-15(23)21-11(7-19)8-24-18(16)17(13)21/h4-6,11H,7-8,19H2,1-3H3/p+1 C18H20N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-20213 InChIKey BJHHVEWRGQETER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20214 SMILE CC(C)[C@H]1CC=C(C)[C@H]2CCC(C)=C[C@@H]12 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-20214 InChI InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h6,9-10,13-15H,5,7-8H2,1-4H3/t13-,14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-20214 InChIKey QMAYBMKBYCGXDH-KFWWJZLASA-N Marvin 26.1 7 2026-09-22 +CPD-20215 SMILE CC(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@](C)(O)[C@@H]2[C@@H]13 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-20215 InChI InChI=1S/C15H26O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h9-13,16H,5-8H2,1-4H3/t10-,11-,12+,13-,14-,15+/m0/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-20215 InChIKey KONGRWVLXLWGDV-RODWMJHOSA-N Marvin 26.1 7 2026-09-22 +CPD-20216 SMILE 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InChI=1S/C15H28O7P2/c1-6-15(5,21-24(19,20)22-23(16,17)18)12-8-11-14(4)10-7-9-13(2)3/h6,9,11H,1,7-8,10,12H2,2-5H3,(H,19,20)(H2,16,17,18)/p-3/b14-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20328 InChIKey SDXCRASCLFBFND-SDNWHVSQSA-K Marvin 26.1 7 2026-09-22 +CPD-20329 SMILE CC([O-])=N[C@@H](CO)C([O-])=O C5H7NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20329 InChI InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/p-2/t4-/m0/s1 C5H7NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20329 InChIKey JJIHLJJYMXLCOY-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +CPD-20330 SMILE C[C@@H](O)[C@H](N=C(C)[O-])C([O-])=O C6H9NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20330 InChI InChI=1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/p-2/t3-,5+/m1/s1 C6H9NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20330 InChIKey PEDXUVCGOLSNLQ-WUJLRWPWSA-L Marvin 26.1 7 2026-09-22 +CPD-20331 SMILE C[C@H](N=C(C)[O-])C([O-])=O C5H7NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-20331 InChI InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/p-2/t3-/m0/s1 C5H7NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-20331 InChIKey KTHDTJVBEPMMGL-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +CPD-20332 SMILE [NH3+]C(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-20332 InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-20332 InChIKey GMKMEZVLHJARHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20333 SMILE [O-]C(=O)C1CCCC[NH2+]1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20333 InChI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20333 InChIKey HXEACLLIILLPRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20336 SMILE CC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C11H11NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20336 InChI InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/p-2/t10-/m0/s1 C11H11NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-20336 InChIKey CAHKINHBCWCHCF-JTQLQIEISA-L Marvin 26.1 7 2026-09-22 +CPD-20338 SMILE CC(C)[C@H](N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20338 InChI InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20338 InChIKey IHYJTAOFMMMOPX-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-20340 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20340 InChI InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20340 InChIKey JCMUOFQHZLPHQP-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +CPD-20341 SMILE CC(C)[C@H](N=C([O-])C[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20341 InChI InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20341 InChIKey STKYPAFSDFAEPH-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-20342 SMILE [NH3+]CC([O-])=N[C@@H](CO)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20342 InChI InChI=1S/C5H10N2O4/c6-1-4(9)7-3(2-8)5(10)11/h3,8H,1-2,6H2,(H,7,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20342 InChIKey BCCRXDTUTZHDEU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-20343 SMILE CC[C@H](C)[C@H](N=C([O-])C[NH3+])C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20343 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20343 InChIKey KGVHCTWYMPWEGN-FSPLSTOPSA-M Marvin 26.1 7 2026-09-22 +CPD-20345 SMILE [NH3+]CC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C11H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20345 InChI InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/p-1/t9-/m0/s1 C11H13N2O3 -1 Marvin 26.1 7 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InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m0/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20348 InChIKey DEFJQIDDEAULHB-IMJSIDKUSA-M Marvin 26.1 7 2026-09-22 +CPD-20349 SMILE C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C8H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20349 InChI InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1 C8H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20349 InChIKey WPWUFUBLGADILS-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +CPD-20350 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](C)[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20350 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20350 InChIKey ZSOICJZJSRWNHX-ACZMJKKPSA-M Marvin 26.1 7 2026-09-22 +CPD-20351 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C13H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20351 InChI InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/p-2/t9-,10-/m0/s1 C13H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20351 InChIKey YZQCXOFQZKCETR-UWVGGRQHSA-L Marvin 26.1 7 2026-09-22 +CPD-20353 SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C9H11N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-20353 InChI InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)/p-3/t4-,5-/m0/s1 C9H11N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-20353 InChIKey CKAJHWFHHFSCDT-WHFBIAKZSA-K Marvin 26.1 7 2026-09-22 +CPD-20354 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CCC([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20354 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20354 InChIKey JSIQVRIXMINMTA-ZDLURKLDSA-L Marvin 26.1 7 2026-09-22 +CPD-20355 SMILE CC(C)C[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20355 InChI InChI=1S/C11H20N2O3/c1-7(2)6-9(11(15)16)13-10(14)8-4-3-5-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20355 InChIKey ZKQOUHVVXABNDG-IUCAKERBSA-M Marvin 26.1 7 2026-09-22 +CPD-20356 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C11H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20356 InChI InChI=1S/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20356 InChIKey OCYROESYHWUPBP-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +CPD-20357 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O C12H23N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20357 InChI InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/p-1/t7-,8-,9-,10-/m0/s1 C12H23N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20357 InChIKey BCVIOZZGJNOEQS-XKNYDFJKSA-M Marvin 26.1 7 2026-09-22 +CPD-20358 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20358 InChI InChI=1S/C10H19N3O4/c1-3-5(2)8(12)9(15)13-6(10(16)17)4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)/p-2/t5-,6-,8-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20358 InChIKey HZYHBDVRCBDJJV-HAFWLYHUSA-L Marvin 26.1 7 2026-09-22 +CPD-20359 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20359 InChI InChI=1S/C12H20N4O3/c1-3-7(2)10(13)11(17)16-9(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20359 InChIKey QNBYCZTZNOVDMI-HGNGGELXSA-M Marvin 26.1 7 2026-09-22 +CPD-20360 SMILE O[C@@H]1C[C@H](N(C1)C(=O)[C@@H]1CCC[NH2+]1)C([O-])=O C10H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-20360 InChI InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1 C10H16N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-20360 InChIKey ONPXCLZMBSJLSP-CSMHCCOUSA-N Marvin 26.1 7 2026-09-22 +CPD-20361 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC([O-])=N1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20361 InChI InChI=1S/C7H10N2O4/c10-5-2-1-4(9-5)7(13)8-3-6(11)12/h4H,1-3H2,(H,8,13)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C7H7N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20361 InChIKey HLPLTUJPJMFPMP-BYPYZUCNSA-K Marvin 26.1 7 2026-09-22 +CPD-20362 SMILE [O-]C(=N)CCC(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H11N3O5 -4 Marvin 26.1 7 2026-09-22 +CPD-20362 InChI InChI=1S/C10H15N3O5/c11-7(14)3-1-6(10(17)18)13-9(16)5-2-4-8(15)12-5/h5-6H,1-4H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/p-4/t5-,6?/m0/s1 C10H11N3O5 -4 Marvin 26.1 7 2026-09-22 +CPD-20362 InChIKey ILAITOFTZJRIFJ-ZBHICJROSA-J Marvin 26.1 7 2026-09-22 +CPD-20363 SMILE CC(C)C(N=C([O-])[C@@H]1CCC([O-])=N1)C([O-])=O C10H13N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20363 InChI InChI=1S/C10H16N2O4/c1-5(2)8(10(15)16)12-9(14)6-3-4-7(13)11-6/h5-6,8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)/p-3/t6-,8?/m0/s1 C10H13N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20363 InChIKey DTSWLLBBGHRXQH-UUEFVBAFSA-K Marvin 26.1 7 2026-09-22 +CPD-20364 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20364 InChI InChI=1S/C10H18N2O5/c1-5(2)8(11)9(15)12-6(10(16)17)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20364 InChIKey UPJONISHZRADBH-XPUUQOCRSA-L Marvin 26.1 7 2026-09-22 +CPD-20365 SMILE [O-]C1=N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12 C14H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20365 InChI InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/p-1/t11-,12-/m0/s1 C14H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20365 InChIKey QZBUWPVZSXDWSB-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +CPD-20366 SMILE CC(C)C[C@@H]1[NH+]=C([O-])CN=C1[O-] C8H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20366 InChI InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C8H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20366 InChIKey VQFHWKRNHGHZTK-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-20367 SMILE CC(C)C[C@@H]1[NH+]=C([O-])[C@H](C)N=C1[O-] C9H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20367 InChI InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/p-1/t6-,7-/m0/s1 C9H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20367 InChIKey DBJPZCJQDRPOME-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-20368 SMILE [O-]C1=NCC(=O)N2CCC[C@@H]12 C7H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20368 InChI InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/p-1/t5-/m0/s1 C7H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20368 InChIKey OWOHLURDBZHNGG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-20369 SMILE CC(C)C[C@@H]1N=C([O-])[C@@H]2CCCN2C1=O C11H17N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20369 InChI InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/p-1/t8-,9-/m0/s1 C11H17N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20369 InChIKey SZJNCZMRZAUNQT-IUCAKERBSA-M Marvin 26.1 7 2026-09-22 +CPD-20370 SMILE [O-]C(=O)CC[C@@H]1N=C([O-])[C@H](CCC([O-])=O)[NH+]=C1[O-] C10H11N2O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20370 InChI InChI=1S/C10H14N2O6/c13-7(14)3-1-5-9(17)12-6(10(18)11-5)2-4-8(15)16/h5-6H,1-4H2,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/p-3/t5-,6-/m0/s1 C10H11N2O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20370 InChIKey NDCKGUDRHBPJAQ-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +CPD-20371 SMILE [O-]C1=[NH+][C@@H](Cc2ccccc2)C([O-])=NC1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20371 InChI InChI=1S/C11H12N2O2/c14-10-7-12-11(15)9(13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,15)(H,13,14)/p-1/t9-/m0/s1 C11H11N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20371 InChIKey UZOJHXFWJFSFAI-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +CPD-20372 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20372 InChI InChI=1S/C10H18N2O5/c1-5(2)3-7(10(16)17)12-9(15)6(11)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20372 InChIKey ZVDPYSVOZFINEE-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-20374 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20374 InChI InChI=1S/C9H18N2O3/c1-4-5(2)7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t5-,6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20374 InChIKey RCFDOSNHHZGBOY-ACZMJKKPSA-M Marvin 26.1 7 2026-09-22 +CPD-20375 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20375 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(12)10(16)13-7(11(17)18)4-5-8(14)15/h6-7,9H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20375 InChIKey KTGFOCFYOZQVRJ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-22 +CPD-20376 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C11H19N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20376 InChI InChI=1S/C11H21N3O4/c1-3-6(2)9(13)10(16)14-7(11(17)18)4-5-8(12)15/h6-7,9H,3-5,13H2,1-2H3,(H2,12,15)(H,14,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H19N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20376 InChIKey CNPNWGHRMBQHBZ-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-22 +CPD-20377 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20377 InChI InChI=1S/C8H16N2O3/c1-3-5(2)7(9)8(13)10-4-6(11)12/h5,7H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t5-,7-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20377 InChIKey UCGDDTHMMVWVMV-FSPLSTOPSA-M Marvin 26.1 7 2026-09-22 +CPD-20378 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20378 InChI InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t5-,6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20378 InChIKey TWVKGYNQQAUNRN-ACZMJKKPSA-M Marvin 26.1 7 2026-09-22 +CPD-20379 SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20379 InChI InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20379 InChIKey BCXBIONYYJCSDF-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +CPD-20380 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20380 InChI InChI=1S/C9H18N2O3/c1-5(2)4-7(10)8(12)11-6(3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/p-1/t6-,7-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20380 InChIKey HSQGMTRYSIHDAC-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-20381 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20381 InChI InChI=1S/C10H19N3O4/c1-5(2)3-6(11)9(15)13-7(10(16)17)4-8(12)14/h5-7H,3-4,11H2,1-2H3,(H2,12,14)(H,13,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H17N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20381 InChIKey MLTRLIITQPXHBJ-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-20382 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20382 InChI InChI=1S/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20382 InChIKey DVCSNHXRZUVYAM-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-20383 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20383 InChI InChI=1S/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20383 InChIKey NFNVDJGXRFEYTK-YUMQZZPRSA-L Marvin 26.1 7 2026-09-22 +CPD-20385 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20385 InChI InChI=1S/C11H22N2O3/c1-6(2)5-8(12)10(14)13-9(7(3)4)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20385 InChIKey MDSUKZSLOATHMH-IUCAKERBSA-M Marvin 26.1 7 2026-09-22 +CPD-20386 SMILE [NH3+][C@@H](Cc1ccccc1)C([O-])=N[C@@H](CO)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20386 InChI InChI=1S/C12H16N2O4/c13-9(6-8-4-2-1-3-5-8)11(16)14-10(7-15)12(17)18/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20386 InChIKey ROHDXJUFQVRDAV-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-20387 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20387 InChI InChI=1S/C9H18N2O4/c1-5(2)3-7(9(14)15)11-8(13)6(10)4-12/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20387 InChIKey NFDYGNFETJVMSE-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-20388 SMILE [NH3+][C@@H](CO)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20388 InChI InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/p-1/t9-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20388 InChIKey PPQRSMGDOHLTBE-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-20389 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20389 InChI InChI=1S/C12H16N2O4/c1-7(12(17)18)14-11(16)10(13)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/p-1/t7-,10-/m0/s1 C12H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20389 InChIKey NLKUJNGEGZDXGO-XVKPBYJWSA-M Marvin 26.1 7 2026-09-22 +CPD-20390 SMILE CC[C@H](C)[C@H](N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=O C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20390 InChI InChI=1S/C11H22N2O3/c1-5-7(4)9(11(15)16)13-10(14)8(12)6(2)3/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/p-1/t7-,8-,9-/m0/s1 C11H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20390 InChIKey PNVLWFYAPWAQMU-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +CPD-20391 SMILE CC(C)C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20391 InChI InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h6-8H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t7-,8-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20391 InChIKey MYFMARDICOWMQP-YUMQZZPRSA-L Marvin 26.1 7 2026-09-22 +CPD-20392 SMILE CCCC\C=C/CCCCCCCC([O-])=O C14H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20392 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5- C14H25O2 -1 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InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/p-1/t9-,10+,11+,12+,13-,16+,17-,18-,19+/m0/s1 C19H23O7 -1 Marvin 26.1 7 2026-09-22 +CPD-204 InChIKey WZRRJZYYGOOHRC-AXLMTQBOSA-M Marvin 26.1 7 2026-09-22 +CPD-20400 SMILE CCCCCCCCCCCCCCCCCC(O)=NCCO C20H41NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20400 InChI InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h22H,2-19H2,1H3,(H,21,23) C20H41NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20400 InChIKey OTGQIQQTPXJQRG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20402 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C25H47NO4 0 Marvin 26.1 7 2026-09-22 +CPD-20402 InChI InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m1/s1 C25H47NO4 0 Marvin 26.1 7 2026-09-22 +CPD-20402 InChIKey IPOLTUVFXFHAHI-WHIOSMTNSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C27H53O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)37-18-20(28)19-38-40(35,36)39-27-25(33)23(31)22(30)24(32)26(27)34/h20,22-28,30-34H,2-19H2,1H3,(H,35,36)/p-1/t20-,22-,23-,24+,25-,26-,27-/m1/s1 C27H52O12P -1 Marvin 26.1 7 2026-09-22 +CPD-20405 InChIKey MXAFDFDAIFZFET-CZDOQZASSA-M Marvin 26.1 7 2026-09-22 +CPD-20406 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO C17H34O4 0 Marvin 26.1 7 2026-09-22 +CPD-20406 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1 C17H34O4 0 Marvin 26.1 7 2026-09-22 +CPD-20406 InChIKey DCBSHORRWZKAKO-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +CPD-20407 SMILE CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1NC(=[NH2+])N=C2[O-] C11H15N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-20407 InChI InChI=1S/C11H15N5O5/c1-20-7-6(18)4(2-17)21-10(7)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-20407 InChIKey OVYNGSFVYRPRCG-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CPD-20408 SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C([O-])=NC1=N C10H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20408 InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/p-1/t6-,7+,8+/m0/s1 C10H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20408 InChIKey LUCHPKXVUGJYGU-XLPZGREQSA-M Marvin 26.1 7 2026-09-22 +CPD-20409 SMILE OCCOCCOCCO C6H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-20409 InChI InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2 C6H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-20409 InChIKey ZIBGPFATKBEMQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-2041 SMILE CC(C)[C@H]([NH3+])CC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-2041 InChI InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-2041 InChIKey GLUJNGJDHCTUJY-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD-20410 SMILE OCCOCCOCCOCCOCCO C10H22O6 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H32O2/c1-6-13-7-9-15-14(12(13)2)8-10-17-19(3,4)18(22)16(21)11-20(15,17)5/h6-7,12,14-18,21-22H,1,8-11H2,2-5H3/t12-,14-,15-,16-,17-,18-,20+/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-20413 InChIKey FMPZXFBEGPUMKF-HUIUSYGUSA-N Marvin 26.1 7 2026-09-22 +CPD-20415 SMILE [NH3+][C@@H](CCCC[n+]1cc(CC[C@H]([NH3+])C([O-])=O)c(CCC[C@H]([NH3+])C([O-])=O)c(CC[C@H]([NH3+])C([O-])=O)c1)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-22 +CPD-20415 InChI InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17-,18-,19-,20-/m0/s1 C24H40N5O8 1 Marvin 26.1 7 2026-09-22 +CPD-20415 InChIKey VEVRNHHLCPGNDU-MUGJNUQGSA-O Marvin 26.1 7 2026-09-22 +CPD-20416 SMILE [NH3+]C(CCCC[n+]1cc(CCC([NH3+])C([O-])=O)cc(CCC([NH3+])C([O-])=O)c1CCCC([NH3+])C([O-])=O)C([O-])=O C24H40N5O8 1 Marvin 26.1 7 2026-09-22 +CPD-20416 InChI InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1 C24H40N5O8 1 Marvin 26.1 7 2026-09-22 +CPD-20416 InChIKey RGXCTRIQQODGIZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20417 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20417 InChI InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20417 InChIKey BXJMMHFVUAQJBV-WSZKGZBVSA-N Marvin 26.1 7 2026-09-22 +CPD-20418 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-20418 InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-25,31H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,28+,29-,30+/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-20418 InChIKey GBFPAYOKITZRAZ-XALYZVBKSA-N Marvin 26.1 7 2026-09-22 +CPD-20419 SMILE CC12OC1[C@]13C[C@H]2CC[C@H]1[C@]1(C)CC(=O)C(=O)C(C)(C)[C@H]1CC3 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-20419 InChI InChI=1S/C20H28O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-14,16H,5-10H2,1-4H3/t11-,13-,14+,16?,18-,19?,20-/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-20419 InChIKey QIWFJOONKZIJEL-JAFGCQSDSA-N Marvin 26.1 7 2026-09-22 +CPD-2042 SMILE OC1C[C@H](Oc2ccccc12)c1ccccc1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-2042 InChI InChI=1S/C15H14O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,13,15-16H,10H2/t13?,15-/m0/s1 C15H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-2042 InChIKey YTMFRMLVZQOBDR-WUJWULDRSA-N Marvin 26.1 7 2026-09-22 +CPD-20420 SMILE CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20420 InChI InChI=1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27-,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20420 InChIKey VLRYIIPJIVGFIV-PXCMFJNASA-N Marvin 26.1 7 2026-09-22 +CPD-20421 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20421 InChI InChI=1S/C40H56O2/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-27-38(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)40(41,42)29-28-39(37,9)10/h11-14,16-21,23-26,41-42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20421 InChIKey NMQZISAUULLQSP-QQGJMDNJSA-N Marvin 26.1 7 2026-09-22 +CPD-20422 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)[C@@H](O)CC1(C)C C40H56O3 0 Marvin 26.1 7 2026-09-22 +CPD-20422 InChI InChI=1S/C40H56O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38?/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-22 +CPD-20422 InChIKey RNQDFWZVKBSPOZ-NBDHXNPCSA-N Marvin 26.1 7 2026-09-22 +CPD-20423 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H56O4 0 Marvin 26.1 7 2026-09-22 +CPD-20423 InChI InChI=1S/C40H56O4/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-38(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)40(43,44)37(42)27-39(36,9)10/h11-24,34,37,41-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 +CPD-20423 InChIKey JLZLUWUJOFLXHE-ZNQVSPAOSA-N Marvin 26.1 7 2026-09-22 +CPD-20425 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20425 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-26-38(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)40(42,43)28-27-39(36,9)10/h11-24,42-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+ C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20425 InChIKey ITSJHBXHRYIFLX-DKLMTRRASA-N Marvin 26.1 7 2026-09-22 +CPD-20426 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-22 +CPD-20426 InChI InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-37,41-43H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-,37?/m0/s1 C40H54O4 0 Marvin 26.1 7 2026-09-22 +CPD-20426 InChIKey DNKQGUYVWUAYIE-YNMKFKMASA-N Marvin 26.1 7 2026-09-22 +CPD-20427 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)[C@@H](O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-20427 InChI InChI=1S/C40H54O5/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-38(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)40(44,45)36(42)26-39(34,9)10/h11-24,35-36,41-42,44-45H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-20427 InChIKey FXGRLMRSIUVXCI-UWFIBFSHSA-N Marvin 26.1 7 2026-09-22 +CPD-20428 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20428 InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,36-37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20428 InChIKey CCPLINBVPZXDFY-ROKXECAJSA-N Marvin 26.1 7 2026-09-22 +CPD-20429 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)C(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(O)(O)CCC1(C)C C40H54O4 0 Marvin 26.1 7 2026-09-22 +CPD-20429 InChI InChI=1S/C40H54O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(42)36(41)27-39(34,9)10)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)40(43,44)26-25-38(35,7)8/h11-24,36,41,43-44H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+ C40H54O4 0 Marvin 26.1 7 2026-09-22 +CPD-20429 InChIKey PXWOXJLHXFRHEW-ROKXECAJSA-N Marvin 26.1 7 2026-09-22 +CPD-2043 SMILE O=C1C[C@H](Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-2043 InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m0/s1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-2043 InChIKey ZONYXWQDUYMKFB-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +CPD-20430 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20430 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20430 InChIKey LKJRXYMJDDAXEN-LZLHAIBVSA-K Marvin 26.1 7 2026-09-22 +CPD-20431 SMILE C[C@H]1CC[C@@]2(C)[C@@H](CCC=C2C)[C@]1(C)CCC(C)(O)C=C C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-20431 InChI InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3/t16-,17+,18?,19+,20+/m0/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-20431 InChIKey YBDUXZKWDIUNSG-JPNUPGBZSA-N Marvin 26.1 7 2026-09-22 +CPD-20432 SMILE COC(C)(CC[C@]1(C)[C@@H](C)CC[C@@]2(C)[C@H]1CCC=C2C)C=C C21H36O 0 Marvin 26.1 7 2026-09-22 +CPD-20432 InChI InChI=1S/C21H36O/c1-8-19(4,22-7)14-15-21(6)17(3)12-13-20(5)16(2)10-9-11-18(20)21/h8,10,17-18H,1,9,11-15H2,2-7H3/t17-,18+,19?,20+,21+/m0/s1 C21H36O 0 Marvin 26.1 7 2026-09-22 +CPD-20432 InChIKey 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C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20462 InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,7-,8-,9-,10-,11+,14-,15-/m1/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20462 InChIKey JODIKEOQZLFXPK-AVOXIQDMSA-L Marvin 26.1 7 2026-09-22 +CPD-20463 SMILE C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C C30H52O4 0 Marvin 26.1 7 2026-09-22 +CPD-20463 InChI InChI=1S/C30H52O4/c1-18(9-13-24(32)27(4,5)34)19-15-16-28(6)22-12-10-20-21(11-14-23(31)26(20,2)3)30(22,8)25(33)17-29(19,28)7/h10,18-19,21-25,31-34H,9,11-17H2,1-8H3/t18-,19-,21-,22+,23+,24-,25-,28+,29-,30+/m1/s1 C30H52O4 0 Marvin 26.1 7 2026-09-22 +CPD-20463 InChIKey JLYBBRAAICDTIS-AYEHCKLZSA-N Marvin 26.1 7 2026-09-22 +CPD-20464 SMILE 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InChI=1S/C30H50O2/c1-21(11-9-12-22(2)15-18-27-29(6,7)32-27)13-10-14-24-23(3)16-17-25-28(4,5)26(31)19-20-30(24,25)8/h12-13,24-27,31H,3,9-11,14-20H2,1-2,4-8H3/b21-13+,22-12+/t24-,25-,26-,27-,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20474 InChIKey YOXYJGZFQYXPHZ-AEBUGLRVSA-N Marvin 26.1 7 2026-09-22 +CPD-20475 SMILE CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CC[C@H]3C(=C)CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)C(=C)CC[C@@H]12 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20475 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h21-26,31-32H,1-2,9-18H2,3-8H3/t21-,22-,23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20475 InChIKey GESZMTVZGWZBPW-IHIDZKKCSA-N Marvin 26.1 7 2026-09-22 +CPD-20476 SMILE CC1=C(CCC2=C(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20476 InChI InChI=1S/C30H50O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h23-26,31-32H,9-18H2,1-8H3/t23-,24-,25-,26-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-20476 InChIKey CNHOGQMRRDHYGI-NJCGARBWSA-N Marvin 26.1 7 2026-09-22 +CPD-20477 SMILE OC[C@H]1OC(Oc2ccc(cc2[N+]([O-])=O)[N+]([O-])=O)[C@H](F)[C@@H](O)[C@@H]1O C12H13FN2O9 0 Marvin 26.1 7 2026-09-22 +CPD-20477 InChI InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9-,10-,11-,12?/m1/s1 C12H13FN2O9 0 Marvin 26.1 7 2026-09-22 +CPD-20477 InChIKey UFSBFVZQJZMIOU-PRFVCTMUSA-N Marvin 26.1 7 2026-09-22 +CPD-20478 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc12 C16H18O8 0 Marvin 26.1 7 2026-09-22 +CPD-20478 InChI InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13+,14+,15-,16-/m1/s1 C16H18O8 0 Marvin 26.1 7 2026-09-22 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OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-20482 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD-20482 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-22 +CPD-20483 SMILE [NH3+][C@@H](CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20483 InChI InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H20N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20483 InChIKey JPKNLFVGUZRHOB-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +CPD-20484 SMILE CC12C([NH+]=C([O-])N=C1[O-])C1(C)C2[NH+]=C([O-])N=C1[O-] C10H10N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20484 InChI InChI=1S/C10H12N4O4/c1-9-3(11-7(17)13-5(9)15)10(2)4(9)12-8(18)14-6(10)16/h3-4H,1-2H3,(H2,11,13,15,17)(H2,12,14,16,18)/p-2 C10H10N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-20484 InChIKey PVUJRIKJHMXMHU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-20485 SMILE [O-]C1=[NH+]C2C(C3[NH+]=C([O-])NC(=[NH2+])C23)C(=[NH2+])N1 C8H12N6O2 2 Marvin 26.1 7 2026-09-22 +CPD-20485 InChI InChI=1S/C8H10N6O2/c9-5-1-3(11-7(15)13-5)2-4(1)12-8(16)14-6(2)10/h1-4H,(H3,9,11,13,15)(H3,10,12,14,16)/p+2 C8H12N6O2 2 Marvin 26.1 7 2026-09-22 +CPD-20485 InChIKey WVVCOOSVQMWLPA-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-20486 SMILE CC12C3[NH+]=C([O-])NC(=[NH2+])C3C1[NH+]=C([O-])N=C2[O-] C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-20486 InChI InChI=1S/C9H11N5O3/c1-9-3-2(5(10)13-7(16)11-3)4(9)12-8(17)14-6(9)15/h2-4H,1H3,(H3,10,11,13,16)(H2,12,14,15,17) C9H11N5O3 0 Marvin 26.1 7 2026-09-22 +CPD-20486 InChIKey UOEANQNOUDODJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20487 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CCC=O C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-20487 InChI InChI=1S/C15H24O2/c1-13(9-5-11-15(3)17)7-4-8-14(2)10-6-12-16/h8-9,12H,4-7,10-11H2,1-3H3/b13-9-,14-8- C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-20487 InChIKey WFSIQNRAWDRWLN-RDBXOABQSA-N Marvin 26.1 7 2026-09-22 +CPD-20490 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C35H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20490 InChI InChI=1S/C35H56O2/c1-29(17-9-19-31(3)21-11-23-33(5)25-13-27-35(7)37)15-8-16-30(2)18-10-20-32(4)22-12-24-34(6)26-14-28-36/h16-17,20-21,24-25,28H,8-15,18-19,22-23,26-27H2,1-7H3/b29-17-,30-16-,31-21-,32-20-,33-25-,34-24- C35H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20490 InChIKey GYBKMNJQFMRDFF-XICDALQFSA-N Marvin 26.1 7 2026-09-22 +CPD-20491 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-20491 InChI InChI=1S/C30H48O2/c1-25(14-8-16-27(3)18-10-20-29(5)22-12-24-31)13-7-15-26(2)17-9-19-28(4)21-11-23-30(6)32/h13,16-17,20-21,24H,7-12,14-15,18-19,22-23H2,1-6H3/b25-13-,26-17-,27-16-,28-21-,29-20- C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-20491 InChIKey GNTMGONHHNIIEZ-SPRGFVSNSA-N Marvin 26.1 7 2026-09-22 +CPD-20492 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C25H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-20492 InChI InChI=1S/C25H40O2/c1-21(13-7-15-23(3)17-9-19-25(5)27)11-6-12-22(2)14-8-16-24(4)18-10-20-26/h12-13,16-17,20H,6-11,14-15,18-19H2,1-5H3/b21-13-,22-12-,23-17-,24-16- C25H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-20492 InChIKey AUAQHZRUZZNMIN-WOODHJLYSA-N Marvin 26.1 7 2026-09-22 +CPD-20493 SMILE CC(=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=O C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-20493 InChI InChI=1S/C20H32O2/c1-17(10-6-12-19(3)14-8-16-21)9-5-11-18(2)13-7-15-20(4)22/h9,12-13,16H,5-8,10-11,14-15H2,1-4H3/b17-9-,18-13-,19-12- C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-20493 InChIKey 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InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/p-2/t28-,31-,32-,33-/m0/s1 C37H46N6O5S2 -2 Marvin 26.1 7 2026-09-22 +CPD-20506 InChIKey NCDNCNXCDXHOMX-XGKFQTDJSA-L Marvin 26.1 7 2026-09-22 +CPD-20508 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cc(cc(c1)C([O-])=O)C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-22 +CPD-20508 InChI InChI=1S/C12H14NO11P/c14-8-7(4-23-25(20,21)22)24-10(9(8)15)13-2-5(11(16)17)1-6(3-13)12(18)19/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3/t7-,8-,9-,10-/m1/s1 C12H11NO11P -3 Marvin 26.1 7 2026-09-22 +CPD-20508 InChIKey QZWRRRIWSQHKCZ-ZYUZMQFOSA-K Marvin 26.1 7 2026-09-22 +CPD-20509 SMILE CC1=C[C@H](O\C=C2/[C@@H]3Cc4ccccc4[C@@H]3OC2=O)OC1=O C17H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-20509 InChI 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2026-09-22 +CPD-20520 SMILE COCCCC\C(=N/OCC[NH3+])c1ccc(cc1)C(F)(F)F C15H22F3N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20520 InChI InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3/p+1/b20-14+ C15H22F3N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-20520 InChIKey CJOFXWAVKWHTFT-XSFVSMFZSA-O Marvin 26.1 7 2026-09-22 +CPD-20521 SMILE CCC[S@@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20521 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m1/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20521 InChIKey VXTGHWHFYNYFFV-LJQANCHMSA-N Marvin 26.1 7 2026-09-22 +CPD-20522 SMILE CCC[S@](=O)c1ccc2nc([nH]c2c1)[NH+]=C([O-])OC C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20522 InChI InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/t19-/m0/s1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20522 InChIKey VXTGHWHFYNYFFV-IBGZPJMESA-N Marvin 26.1 7 2026-09-22 +CPD-20523 SMILE COC([O-])=[NH+]c1nc2ccc(SCCCO)cc2[nH]1 C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20523 InChI InChI=1S/C12H15N3O3S/c1-18-12(17)15-11-13-9-4-3-8(7-10(9)14-11)19-6-2-5-16/h3-4,7,16H,2,5-6H2,1H3,(H2,13,14,15,17) C12H15N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20523 InChIKey BPWSOQXIMDMJHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20524 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20524 InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20524 InChIKey HDDSHPAODJUKPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20525 SMILE COC([O-])=[NH+]c1nc2ccc(Sc3ccc(O)cc3)cc2[nH]1 C15H13N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20525 InChI InChI=1S/C15H13N3O3S/c1-21-15(20)18-14-16-12-7-6-11(8-13(12)17-14)22-10-4-2-9(19)3-5-10/h2-8,19H,1H3,(H2,16,17,18,20) C15H13N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20525 InChIKey KFNQNAKZKBFJAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20526 SMILE COC([O-])=[NH+]c1nc2ccc(cc2[nH]1)S(=O)c1ccccc1 C15H13N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20526 InChI InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19) C15H13N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-20526 InChIKey BEZZFPOZAYTVHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20527 SMILE CC(C)(C)c1ccc(cc1)C(O)CCC[NH+]1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 C32H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20527 InChI InChI=1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1 C32H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20527 InChIKey GUGOEEXESWIERI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20528 SMILE CC(C)(C)c1ccc(cc1)C(=O)CCC[NH+]1CCC(CC1)OC(c1ccccc1)c1ccccc1 C32H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20528 InChI InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1 C32H40NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20528 InChIKey MJJALKDDGIKVBE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20529 SMILE COc1ccc(CC[NH+]2CCC(CC2)[NH+]=C2Nc3ccccc3N2Cc2ccc(F)cc2)cc1 C28H33FN4O 2 Marvin 26.1 7 2026-09-22 +CPD-20529 InChI InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/p+2 C28H33FN4O 2 Marvin 26.1 7 2026-09-22 +CPD-20529 InChIKey GXDALQBWZGODGZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-20530 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]1CC[C@@]2(O)C#C C22H27NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20530 InChI InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 C22H27NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20530 InChIKey POZRVZJJTULAOH-LHZXLZLDSA-N Marvin 26.1 7 2026-09-22 +CPD-20531 SMILE CSc1ccc2Sc3ccccc3N(CCC3CCCC[NH+]3C)c2c1 C21H27N2S2 1 Marvin 26.1 7 2026-09-22 +CPD-20531 InChI InChI=1S/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2S2 1 Marvin 26.1 7 2026-09-22 +CPD-20531 InChIKey KLBQZWRITKRQQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20532 SMILE CC[C@@H]1N=C([O-])[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)C)N(C)C(=O)[C@@H](N=C([O-])[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C C62H107N11O12 -4 Marvin 26.1 7 2026-09-22 +CPD-20532 InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/p-4/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 C62H107N11O12 -4 Marvin 26.1 7 2026-09-22 +CPD-20532 InChIKey PMATZTZNYRCHOR-CGLBZJNRSA-J Marvin 26.1 7 2026-09-22 +CPD-20533 SMILE COc1ccc2cc(CCC(C)=O)ccc2c1 C15H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-20533 InChI InChI=1S/C15H16O2/c1-11(16)3-4-12-5-6-14-10-15(17-2)8-7-13(14)9-12/h5-10H,3-4H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-20533 InChIKey BLXXJMDCKKHMKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20534 SMILE C[NH+]1CCCCC1CCN1c2ccccc2Sc2ccc(cc12)S(C)=O C21H27N2OS2 1 Marvin 26.1 7 2026-09-22 +CPD-20534 InChI InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1 C21H27N2OS2 1 Marvin 26.1 7 2026-09-22 +CPD-20534 InChIKey SLVMESMUVMCQIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20535 SMILE CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20535 InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3/p+1 C25H30I2NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20535 InChIKey IYIKLHRQXLHMJQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20536 SMILE CN1C(=O)N(Cc2ccco2)c2[nH]c(C)nc2C1=O C12H12N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-20536 InChI InChI=1S/C12H12N4O3/c1-7-13-9-10(14-7)16(6-8-4-3-5-19-8)12(18)15(2)11(9)17/h3-5H,6H2,1-2H3,(H,13,14) C12H12N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-20536 InChIKey KGQZGCIVHYLPBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20537 SMILE CCCCCC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20537 InChI InChI=1S/C20H32O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-7,9-10,13,18-19H,2-3,5,8,11-12,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20537 InChIKey JBSCUHKPLGKXKH-ILYOTBPNSA-M Marvin 26.1 7 2026-09-22 +CPD-20538 SMILE CCCCC\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20538 InChI InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/p-1/b8-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20538 InChIKey DXOYQVHGIODESM-KROJNAHFSA-M Marvin 26.1 7 2026-09-22 +CPD-20539 SMILE CCCCC\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20539 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,12-9-,13-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20539 InChIKey DBWQSCSXHFNTMO-TYAUOURKSA-M Marvin 26.1 7 2026-09-22 +CPD-20540 SMILE CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20540 InChI InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,13-12- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20540 InChIKey VBQNSZQZRAGRIX-QNEBEIHSSA-M Marvin 26.1 7 2026-09-22 +CPD-20541 SMILE OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C14H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-20541 InChI InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10-,11-,12+,13-,14-/m1/s1 C14H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-20541 InChIKey ZKSZEJFBGODIJW-YOVYLDAJSA-N Marvin 26.1 7 2026-09-22 +CPD-20542 SMILE C\C(CO)=C\CC\C(C)=C\CC\C(C)=C\CCC(C)(O)C=C C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-20542 InChI InChI=1S/C20H34O2/c1-6-20(5,22)15-9-14-18(3)11-7-10-17(2)12-8-13-19(4)16-21/h6,10,13-14,21-22H,1,7-9,11-12,15-16H2,2-5H3/b17-10+,18-14+,19-13- C20H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-20542 InChIKey FXCMHFSMYIMLRR-MIWIKGIMSA-N Marvin 26.1 7 2026-09-22 +CPD-20543 SMILE C\C(CC\C=C(\C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CC\C(C)=C\CCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C C32H54O12 0 Marvin 26.1 7 2026-09-22 +CPD-20543 InChI InChI=1S/C32H54O12/c1-6-32(5,44-31-29(40)27(38)25(36)23(17-34)43-31)15-9-14-20(3)11-7-10-19(2)12-8-13-21(4)18-41-30-28(39)26(37)24(35)22(16-33)42-30/h6,10,13-14,22-31,33-40H,1,7-9,11-12,15-18H2,2-5H3/b19-10+,20-14+,21-13-/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+,32?/m1/s1 C32H54O12 0 Marvin 26.1 7 2026-09-22 +CPD-20543 InChIKey HQUVEBJUUSKUCJ-JQBAREHQSA-N Marvin 26.1 7 2026-09-22 +CPD-20544 SMILE OC1=CC([O-])=NC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20544 InChI InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1,6H,2H2,(H,5,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20544 InChIKey RUXHWBMJNBBYNL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20546 SMILE C[C@H](\C=C(/C)\C=C\C(\O)=C1/C(=O)CN=C1[O-])[C@H]1OC23OC([C@@H]1C)C(=O)C[C@]2(C)O[C@H](C)C3C([O-])=O C25H29NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-20546 InChI InChI=1S/C25H31NO9/c1-11(6-7-15(27)18-17(29)10-26-22(18)30)8-12(2)20-13(3)21-16(28)9-24(5)25(34-20,35-21)19(23(31)32)14(4)33-24/h6-8,12-14,19-21,27H,9-10H2,1-5H3,(H,26,30)(H,31,32)/p-2/b7-6+,11-8+,18-15-/t12-,13-,14-,19?,20-,21?,24+,25?/m1/s1 C25H29NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-20546 InChIKey YDAVVQGHGNWHJN-VKHKOGBQSA-L Marvin 26.1 7 2026-09-22 +CPD-20548 SMILE Oc1ccc(Br)cc1Br C6H4Br2O 0 Marvin 26.1 7 2026-09-22 +CPD-20548 InChI InChI=1S/C6H4Br2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H C6H4Br2O 0 Marvin 26.1 7 2026-09-22 +CPD-20548 InChIKey FAXWFCTVSHEODL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20550 SMILE Oc1ccc(cc1Br)C([O-])=O C7H4BrO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20550 InChI InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/p-1 C7H4BrO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20550 InChIKey XMEQDAIDOBVHEK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20551 SMILE [O-]c1c(Br)cc(Br)cc1Br C6H2Br3O -1 Marvin 26.1 7 2026-09-22 +CPD-20551 InChI InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Br3O -1 Marvin 26.1 7 2026-09-22 +CPD-20551 InChIKey BSWWXRFVMJHFBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20552 SMILE Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20552 InChI InChI=1S/C12H6Br4O2/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4,17-18H C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20552 InChIKey TXODBIOSWNNKJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20553 SMILE Brc1[nH]c(c(Br)c1Br)-c1[nH]c(Br)c(Br)c1Br C8H2Br6N2 0 Marvin 26.1 7 2026-09-22 +CPD-20553 InChI InChI=1S/C8H2Br6N2/c9-1-3(11)7(13)15-5(1)6-2(10)4(12)8(14)16-6/h15-16H C8H2Br6N2 0 Marvin 26.1 7 2026-09-22 +CPD-20553 InChIKey CKUAYXRLIBAUTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20554 SMILE Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br C10H4Br5NO 0 Marvin 26.1 7 2026-09-22 +CPD-20554 InChI InChI=1S/C10H4Br5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H C10H4Br5NO 0 Marvin 26.1 7 2026-09-22 +CPD-20554 InChIKey LXMNWKJHYOZUQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20555 SMILE Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1 C12H6Br4O 0 Marvin 26.1 7 2026-09-22 +CPD-20555 InChI InChI=1S/C12H6Br4O/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6H C12H6Br4O 0 Marvin 26.1 7 2026-09-22 +CPD-20555 InChIKey XYBSIYMGXVUVGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20556 SMILE COc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20556 InChI InChI=1S/C13H8Br4O2/c1-18-12-6-8(15)5-10(17)13(12)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20556 InChIKey ASWWOOJPWUMGBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20557 SMILE COc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1OC C14H10Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20557 InChI InChI=1S/C14H10Br4O2/c1-19-13-9(3-7(15)5-11(13)17)10-4-8(16)6-12(18)14(10)20-2/h3-6H,1-2H3 C14H10Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20557 InChIKey GENAEPUYESSXBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20558 SMILE Cn1c(Br)c(Br)c(Br)c1-c1c(Br)c(Br)c(Br)n1C C10H6Br6N2 0 Marvin 26.1 7 2026-09-22 +CPD-20558 InChI InChI=1S/C10H6Br6N2/c1-17-7(3(11)5(13)9(17)15)8-4(12)6(14)10(16)18(8)2/h1-2H3 C10H6Br6N2 0 Marvin 26.1 7 2026-09-22 +CPD-20558 InChIKey BUKWTHPBLJVYMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20559 SMILE Oc1c(Br)cc(Oc2ccc(Br)cc2Br)cc1Br C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20559 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(14)3-6)18-7-4-9(15)12(17)10(16)5-7/h1-5,17H C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20559 InChIKey XPEXQXQNICTMKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20560 SMILE Oc1cc(Br)cc(Br)c1Oc1ccc(Br)cc1Br C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20560 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-11(8(15)3-6)18-12-9(16)4-7(14)5-10(12)17/h1-5,17H C12H6Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20560 InChIKey SNCQITRZEBFIRW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20561 SMILE COc1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C13H8Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20561 InChI InChI=1S/C13H8Br4O2/c1-18-13-10(17)5-8(15)6-12(13)19-11-3-2-7(14)4-9(11)16/h2-6H,1H3 C13H8Br4O2 0 Marvin 26.1 7 2026-09-22 +CPD-20561 InChIKey NVNCBGPDUILJTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20562 SMILE COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br C13H8Br4O3 0 Marvin 26.1 7 2026-09-22 +CPD-20562 InChI InChI=1S/C13H8Br4O3/c1-19-13-9(17)3-7(15)5-11(13)20-12-8(16)2-6(14)4-10(12)18/h2-5,18H,1H3 C13H8Br4O3 0 Marvin 26.1 7 2026-09-22 +CPD-20562 InChIKey KMQWWGLIGSFYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20563 SMILE [O-]c1cc(Br)cc(Br)c1Oc1cc(Br)cc(Br)c1[O-] C12H4Br4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-20563 InChI InChI=1S/C12H6Br4O3/c13-5-2-8(16)12(9(17)3-5)19-10-4-6(14)1-7(15)11(10)18/h1-4,17-18H/p-2 C12H4Br4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-20563 InChIKey FJIJWARHPUGHGQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-20564 SMILE Oc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C12H5Br3O3 0 Marvin 26.1 7 2026-09-22 +CPD-20564 InChI InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H C12H5Br3O3 0 Marvin 26.1 7 2026-09-22 +CPD-20564 InChIKey XZPITRJUKODSMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20565 SMILE COc1cc(Br)cc2Oc3c(Br)cc(Br)cc3Oc12 C13H7Br3O3 0 Marvin 26.1 7 2026-09-22 +CPD-20565 InChI InChI=1S/C13H7Br3O3/c1-17-9-3-7(15)5-11-13(9)19-10-4-6(14)2-8(16)12(10)18-11/h2-5H,1H3 C13H7Br3O3 0 Marvin 26.1 7 2026-09-22 +CPD-20565 InChIKey ISKZNWAHDOTSGW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20566 SMILE Brc1c[nH]c(Br)c1Br C4H2Br3N 0 Marvin 26.1 7 2026-09-22 +CPD-20566 InChI InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H C4H2Br3N 0 Marvin 26.1 7 2026-09-22 +CPD-20566 InChIKey KYSLACCYHUAOAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20567 SMILE Brc1[nH]c(Br)c(Br)c1Br C4HBr4N 0 Marvin 26.1 7 2026-09-22 +CPD-20567 InChI InChI=1S/C4HBr4N/c5-1-2(6)4(8)9-3(1)7/h9H C4HBr4N 0 Marvin 26.1 7 2026-09-22 +CPD-20567 InChIKey MIIWISWSCMVZHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20568 SMILE [O-]C(=O)c1[nH]c(Br)c(Br)c1Br C5HBr3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20568 InChI InChI=1S/C5H2Br3NO2/c6-1-2(7)4(8)9-3(1)5(10)11/h9H,(H,10,11)/p-1 C5HBr3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20568 InChIKey GPADKIKEHFMOHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20569 SMILE [O-]C(=O)c1cc(Cl)c(Cl)[nH]1 C5H2Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20569 InChI InChI=1S/C5H3Cl2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)/p-1 C5H2Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-20569 InChIKey MNMMKOBJLQMWLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20570 SMILE [O-]C(=O)Cc1cccc2ccccc12 C12H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20570 InChI InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)/p-1 C12H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20570 InChIKey PRPINYUDVPFIRX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20571 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)[C@H]1O C15H21N6O8P 0 Marvin 26.1 7 2026-09-22 +CPD-20571 InChI InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1 C15H21N6O8P 0 Marvin 26.1 7 2026-09-22 +CPD-20571 InChIKey KQFKHTAASHMYDJ-TWBCTODHSA-N Marvin 26.1 7 2026-09-22 +CPD-20572 SMILE OC1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C13H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20572 InChI InChI=1S/C13H10O6/c14-9-4-2-7(5-10(9)15)1-3-8-6-11(16)12(17)13(18)19-8/h1-6,14-17H/p-1/b3-1+ C13H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20572 InChIKey KBZZJHPTCGVLDQ-HNQUOIGGSA-M Marvin 26.1 7 2026-09-22 +CPD-20573 SMILE O\C(=C\C(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20573 InChI InChI=1S/C12H10O6/c13-8(6-11(16)12(17)18)3-1-7-2-4-9(14)10(15)5-7/h1-6,14-16H,(H,17,18)/p-1/b3-1+,11-6+ C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20573 InChIKey IQCMUVAMSBTUJE-KFSGTSSPSA-M Marvin 26.1 7 2026-09-22 +CPD-20574 SMILE Oc1ccc(\C=C\C23OOC(O)(C(=O)O2)C([O-])=C3)cc1O C13H9O8 -1 Marvin 26.1 7 2026-09-22 +CPD-20574 InChI InChI=1S/C13H10O8/c14-8-2-1-7(5-9(8)15)3-4-12-6-10(16)13(18,21-20-12)11(17)19-12/h1-6,14-16,18H/p-1/b4-3+ C13H9O8 -1 Marvin 26.1 7 2026-09-22 +CPD-20574 InChIKey YKRIHJNBOCNWST-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +CPD-20575 SMILE [NH3+]CCc1c[nH]c2cccc(O)c12 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-20575 InChI InChI=1S/C10H12N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4-5,11H2/p+1 C10H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-20575 InChIKey FKIRTWDHOWAQGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20576 SMILE C[NH+](C)CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20576 InChI InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)/p-1 C12H16N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20576 InChIKey QVDSEJDULKLHCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20577 SMILE [NH3+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C10H12N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20577 InChI InChI=1S/C10H13N2O4P/c11-5-4-7-6-12-8-2-1-3-9(10(7)8)16-17(13,14)15/h1-3,6,12H,4-5,11H2,(H2,13,14,15)/p-1 C10H12N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20577 InChIKey IKQGYCWFBVEAKF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20578 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(O)c12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20578 InChI InChI=1S/C11H12N2O3/c12-7(11(15)16)4-6-5-13-8-2-1-3-9(14)10(6)8/h1-3,5,7,13-14H,4,12H2,(H,15,16)/t7-/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20578 InChIKey QSHLMQDRPXXYEE-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-20579 SMILE C[NH2+]CCc1c[nH]c2cccc(OP([O-])([O-])=O)c12 C11H14N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20579 InChI InChI=1S/C11H15N2O4P/c1-12-6-5-8-7-13-9-3-2-4-10(11(8)9)17-18(14,15)16/h2-4,7,12-13H,5-6H2,1H3,(H2,14,15,16)/p-1 C11H14N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-20579 InChIKey WTPBXXCVZZZXKR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20580 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc[nH]1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20580 InChI InChI=1S/C26H39N8O17P3S/c1-26(2,20(37)23(38)30-7-5-16(35)29-8-9-55-25(39)14-4-3-6-28-14)11-48-54(45,46)51-53(43,44)47-10-15-19(50-52(40,41)42)18(36)24(49-15)34-13-33-17-21(27)31-12-32-22(17)34/h3-4,6,12-13,15,18-20,24,28,36-37H,5,7-11H2,1-2H3,(H,29,35)(H,30,38)(H,43,44)(H,45,46)(H2,27,31,32)(H2,40,41,42)/p-5/t15-,18-,19-,20+,24-/m1/s1 C26H34N8O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20580 InChIKey AGVZEKVPTJUMGS-DJVIHCHSSA-I Marvin 26.1 7 2026-09-22 +CPD-20581 SMILE Oc1ccc(Br)cc1-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20581 InChI InChI=1S/C12H7Br3O2/c13-6-1-2-11(16)8(3-6)9-4-7(14)5-10(15)12(9)17/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20581 InChIKey KLKDPRUXCGOLFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20583 SMILE Oc1ccc(cc1Br)-c1cc(Br)cc(Br)c1O C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20583 InChI InChI=1S/C12H7Br3O2/c13-7-4-8(12(17)10(15)5-7)6-1-2-11(16)9(14)3-6/h1-5,16-17H C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20583 InChIKey YESCGLKAXGFTBH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20584 SMILE Oc1ccc(Oc2ccc(Br)cc2Br)cc1Br C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20584 InChI InChI=1S/C12H7Br3O2/c13-7-1-4-12(10(15)5-7)17-8-2-3-11(16)9(14)6-8/h1-6,16H C12H7Br3O2 0 Marvin 26.1 7 2026-09-22 +CPD-20584 InChIKey GRIMQKMDNNAKOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20585 SMILE [O-]c1c(Br)cc(Br)cc1Oc1ccc(Br)cc1Br C12H5Br4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20585 InChI InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H/p-1 C12H5Br4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20585 InChIKey QEPYTQFGTBSZQY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20586 SMILE Brc1[nH]c2c3cc(Br)cc(Br)c3oc2c1Br C10H3Br4NO 0 Marvin 26.1 7 2026-09-22 +CPD-20586 InChI InChI=1S/C10H3Br4NO/c11-3-1-4-7-9(6(13)10(14)15-7)16-8(4)5(12)2-3/h1-2,15H C10H3Br4NO 0 Marvin 26.1 7 2026-09-22 +CPD-20586 InChIKey ICCCQEGUOIWMQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20587 SMILE Oc1c(Br)cc(Oc2c(Br)cc(Br)cc2Br)cc1Br C12H5Br5O2 0 Marvin 26.1 7 2026-09-22 +CPD-20587 InChI InChI=1S/C12H5Br5O2/c13-5-1-9(16)12(10(17)2-5)19-6-3-7(14)11(18)8(15)4-6/h1-4,18H C12H5Br5O2 0 Marvin 26.1 7 2026-09-22 +CPD-20587 InChIKey WVVITAMDLUEXSZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20588 SMILE CC(C)C1CC\C(C)=C\CC\C(C)=C\C\C=C(\C)/C=C/1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-20588 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,10-12,14,16,20H,6-7,9,13,15H2,1-5H3/b14-12+,17-8+,18-10-,19-11+ C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-20588 InChIKey DMHADBQKVWXPPM-HPKGDXISSA-N Marvin 26.1 7 2026-09-22 +CPD-20589 SMILE C[C@@]12CCC3C(C)(C)CCC[C@]3(C)[C@H]1CC(=O)O2 C16H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-20589 InChI InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12-,15+,16-/m1/s1 C16H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-20589 InChIKey IMKJGXCIJJXALX-WTYXEBJDSA-N Marvin 26.1 7 2026-09-22 +CPD-20591 SMILE [O-]c1c(Br)cc(Br)cc1Oc1cc(Br)cc(Br)c1[O-] C12H4Br4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-20591 InChI InChI=1S/C12H6Br4O3/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H/p-2 C12H4Br4O3 -2 Marvin 26.1 7 2026-09-22 +CPD-20591 InChIKey KIHDTBLTKPAXNV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-20593 SMILE Oc1cc(cc(Br)c1O)C([O-])=O C7H4BrO4 -1 Marvin 26.1 7 2026-09-22 +CPD-20593 InChI 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InChI InChI=1S/C26H17O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,25,27-31H/q-1/b4-1+/t25-/m1/s1 C26H17O10 -1 Marvin 26.1 7 2026-09-22 +CPD-20622 InChIKey DHDPBKCZNTZHEJ-LEMSEOMWSA-N Marvin 26.1 7 2026-09-22 +CPD-20623 SMILE CC(C1=C(O)C=C(OC1=O)\C=C\c1ccc(O)c(O)c1)C1=C([O-])C=C(OC1=O)\C=C\c1ccc(O)c(O)c1 C28H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-20623 InChI InChI=1S/C28H22O10/c1-14(25-23(33)12-17(37-27(25)35)6-2-15-4-8-19(29)21(31)10-15)26-24(34)13-18(38-28(26)36)7-3-16-5-9-20(30)22(32)11-16/h2-14,29-34H,1H3/p-1/b6-2+,7-3+ C28H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-20623 InChIKey AVRSGNZNZIKDCF-YPCIICBESA-M Marvin 26.1 7 2026-09-22 +CPD-20624 SMILE C\C(\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H48 0 Marvin 26.1 7 2026-09-22 +CPD-20624 InChI InChI=1S/C40H48/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-28H,1-10H3/b12-11+,17-13+,18-14+,27-21+,28-22+,29-15+,30-16+,31-19+,32-20+ C40H48 0 Marvin 26.1 7 2026-09-22 +CPD-20624 InChIKey ZCIHMQAPACOQHT-YSEOPJLNSA-N Marvin 26.1 7 2026-09-22 +CPD-20625 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-20625 InChI InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+ C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-20625 InChIKey VJASLAGEYVTOGS-IQAIWTHGSA-N Marvin 26.1 7 2026-09-22 +CPD-20626 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-20626 InChI InChI=1S/C40H52/c1-30(18-13-20-32(3)23-27-38-35(6)26-25-34(5)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-36(7)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,27-23+,28-24+,30-16+,31-17+,32-20+,33-21+ C40H52 0 Marvin 26.1 7 2026-09-22 +CPD-20626 InChIKey NMMZEYGYFYIADS-FOHJNKRASA-N Marvin 26.1 7 2026-09-22 +CPD-20627 SMILE C\C(CCCC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H54O 0 Marvin 26.1 7 2026-09-22 +CPD-20627 InChI InChI=1S/C40H54O/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-30-40(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-29-39-37(7)28-27-36(6)38(39)8/h11-15,17-24,26-29,41H,16,25,30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H54O 0 Marvin 26.1 7 2026-09-22 +CPD-20627 InChIKey RIDGLTKNIODKLC-YWCRMUQNSA-N Marvin 26.1 7 2026-09-22 +CPD-20628 SMILE C\C(CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C46H64O6 0 Marvin 26.1 7 2026-09-22 +CPD-20628 InChI InChI=1S/C46H64O6/c1-32(17-11-12-18-33(2)20-15-24-36(5)26-29-40-38(7)28-27-37(6)39(40)8)19-13-21-34(3)22-14-23-35(4)25-16-30-46(9,10)52-45-44(50)43(49)42(48)41(31-47)51-45/h11-15,17-24,26-29,41-45,47-50H,16,25,30-31H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,29-26+,32-17+,33-18+,34-21+,35-23+,36-24+/t41-,42-,43+,44-,45+/m1/s1 C46H64O6 0 Marvin 26.1 7 2026-09-22 +CPD-20628 InChIKey GYOAOIUWKMSJGW-SAGFKILGSA-N Marvin 26.1 7 2026-09-22 +CPD-20629 SMILE CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\c2c(C)ccc(C)c2C)[C@H](O)[C@@H](O)[C@@H]1O C58H86O7 0 Marvin 26.1 7 2026-09-22 +CPD-20629 InChI InChI=1S/C58H86O7/c1-12-13-14-15-16-17-18-19-20-36-53(59)63-42-52-54(60)55(61)56(62)57(64-52)65-58(10,11)41-26-35-46(5)33-24-32-45(4)31-23-29-43(2)27-21-22-28-44(3)30-25-34-47(6)37-40-51-49(8)39-38-48(7)50(51)9/h21-25,27-34,37-40,52,54-57,60-62H,12-20,26,35-36,41-42H2,1-11H3/b22-21+,29-23+,30-25+,32-24+,40-37+,43-27+,44-28+,45-31+,46-33+,47-34+/t52-,54-,55+,56-,57+/m1/s1 C58H86O7 0 Marvin 26.1 7 2026-09-22 +CPD-20629 InChIKey NXEFUAFHBLRHFO-WHXPNOMKSA-N Marvin 26.1 7 2026-09-22 +CPD-20630 SMILE C[NH+](C)CCC(c1ccccc1)c1ccccn1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +CPD-20630 InChI InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3/p+1 C16H21N2 1 Marvin 26.1 7 2026-09-22 +CPD-20630 InChIKey IJHNSHDBIRRJRN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20631 SMILE COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1 C17H24N3O 1 Marvin 26.1 7 2026-09-22 +CPD-20631 InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3/p+1 C17H24N3O 1 Marvin 26.1 7 2026-09-22 +CPD-20631 InChIKey YECBIJXISLIIDS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20632 SMILE CN1CCN2C(C1)c1ccccc1Cc1cccnc21 C17H19N3 0 Marvin 26.1 7 2026-09-22 +CPD-20632 InChI InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3 C17H19N3 0 Marvin 26.1 7 2026-09-22 +CPD-20632 InChIKey RONZAEMNMFQXRA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20633 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1ccnn1-c1ccccc1 C15H13N4O2S -1 Marvin 26.1 7 2026-09-22 +CPD-20633 InChI InChI=1S/C15H13N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11H,16H2/q-1 C15H13N4O2S -1 Marvin 26.1 7 2026-09-22 +CPD-20633 InChIKey MLQNXZIAPYTJLZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20634 SMILE CCCCN=C([O-])NS(=O)(=O)c1ccc(C)cc1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-20634 InChI InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)/p-1 C12H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-20634 InChIKey JLRGJRBPOGGCBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20636 SMILE CC(=O)C[C@H](C1=C([O-])c2ccccc2OC1=O)c1ccccc1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20636 InChI InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/p-1/t15-/m0/s1 C19H15O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20636 InChIKey PJVWKTKQMONHTI-HNNXBMFYSA-M Marvin 26.1 7 2026-09-22 +CPD-20637 SMILE C[C@@H]1[C@H](O)CC(=O)C2=CC[C@H](C[C@]12C)C(C)=C C15H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-20637 InChI InChI=1S/C15H22O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13,16H,1,5,7-8H2,2-4H3/t10-,11-,13-,15-/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-20637 InChIKey JMPIHGMURHTQOT-NLRBGTRBSA-N Marvin 26.1 7 2026-09-22 +CPD-20638 SMILE Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1 C12H12N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20638 InChI InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 C12H12N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20638 InChIKey MQJKPEGWNLWLTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20639 SMILE COc1ccc(cc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20639 InChI InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20639 InChIKey MBNGWHIJMBWFHU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20640 SMILE [O-]C(=N)C1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C([O-])[C@@H]1CCC([O-])=N1 C16H19N6O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20640 InChI InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/p-3/t10-,11-,12?/m0/s1 C16H19N6O4 -3 Marvin 26.1 7 2026-09-22 +CPD-20640 InChIKey XNSAINXGIQZQOO-NDQFZYFBSA-K Marvin 26.1 7 2026-09-22 +CPD-20641 SMILE [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCCC1C([O-])=N C11H17N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-20641 InChI InChI=1S/C11H17N5O2/c12-8(4-7-5-14-6-15-7)11(18)16-3-1-2-9(16)10(13)17/h5-6,8-9H,1-4,12H2,(H2,13,17)(H,14,15)/t8-,9?/m0/s1 C11H17N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-20641 InChIKey BVQMQRWLLWQCLL-IENPIDJESA-N Marvin 26.1 7 2026-09-22 +CPD-20642 SMILE [O-]C(=O)CNC(=O)[C@H]([*])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 C15H19N6O6R 0 Marvin 26.1 7 2026-09-22 +CPD-20643 SMILE [NH3+][C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@@H]([*])C(=O)NCC([O-])=O C10H15N5O4R 1 Marvin 26.1 7 2026-09-22 +CPD-20644 SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1CCC(=O)N1 C13H16N5O5R 0 Marvin 26.1 7 2026-09-22 +CPD-20645 SMILE [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([*])C([O-])=O C8H11N4O3R 0 Marvin 26.1 7 2026-09-22 +CPD-20646 SMILE C\C(\C=C\C=C(/C)\C=C\c1ccc(C)c(C)c1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/c1c(C)ccc(C)c1C C40H48 0 Marvin 26.1 7 2026-09-22 +CPD-20646 InChI 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InChI=1S/C40H56O3/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-28-39(9,10)41)17-11-12-18-32(2)20-15-24-35(5)26-27-37-36(6)40(42,43)30-29-38(37,7)8/h11-27,41-43H,28-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,31-17+,32-18+,33-21+,34-23+,35-24+ C40H56O3 0 Marvin 26.1 7 2026-09-22 +CPD-20676 InChIKey SFZACTCLEZQAIE-BOBWQXBNSA-N Marvin 26.1 7 2026-09-22 +CPD-20677 SMILE C\C(\C=C\CC(C)(C)O)=C/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20677 InChI InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+ C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20677 InChIKey LLKMUZAISVDKFO-WYRSRSBYSA-N Marvin 26.1 7 2026-09-22 +CPD-20679 SMILE CC(=O)O[C@H]1CC(C)(C)C(=C=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1 C42H58O6 0 Marvin 26.1 7 2026-09-22 +CPD-20679 InChI InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 C42H58O6 0 Marvin 26.1 7 2026-09-22 +CPD-20679 InChIKey SJWWTRQNNRNTPU-ABBNZJFMSA-N Marvin 26.1 7 2026-09-22 +CPD-20680 SMILE C\C(\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)C[C@@H](O)CC1(C)C C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20680 InChI InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H54O3 0 Marvin 26.1 7 2026-09-22 +CPD-20680 InChIKey OGHZCSINIMWCSB-GHIQLMQGSA-N Marvin 26.1 7 2026-09-22 +CPD-20681 SMILE CC(=O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20681 InChI InChI=1S/C26H42N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20681 InChIKey UUFOEMCHDIGFDX-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +CPD-20682 SMILE CC(O)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20682 InChI InChI=1S/C26H44N7O18P3S/c1-14(34)4-5-17(36)55-9-8-28-16(35)6-7-29-24(39)21(38)26(2,3)11-48-54(45,46)51-53(43,44)47-10-15-20(50-52(40,41)42)19(37)25(49-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,34,37-38H,4-11H2,1-3H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-5/t14?,15-,19-,20-,21+,25-/m1/s1 C26H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20682 InChIKey WGYLKXICOWIRNH-XMWLYHNJSA-I Marvin 26.1 7 2026-09-22 +CPD-20683 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)OP([O-])([O-])=O C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-22 +CPD-20683 InChI InChI=1S/C26H45N7O21P4S/c1-14(52-55(39,40)41)4-5-17(35)59-9-8-28-16(34)6-7-29-24(38)21(37)26(2,3)11-50-58(47,48)54-57(45,46)49-10-15-20(53-56(42,43)44)19(36)25(51-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,4-11H2,1-3H3,(H,28,34)(H,29,38)(H,45,46)(H,47,48)(H2,27,30,31)(H2,39,40,41)(H2,42,43,44)/p-7/t14?,15-,19-,20-,21+,25-/m1/s1 C26H38N7O21P4S -7 Marvin 26.1 7 2026-09-22 +CPD-20683 InChIKey PEJFDCWHHVWOCK-XMWLYHNJSA-G Marvin 26.1 7 2026-09-22 +CPD-20684 SMILE C\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20684 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h4-5,13-15,19-21,25,36-37H,6-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b5-4+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20684 InChIKey IKCIAVDGLNYEPT-ITLFWOPZSA-I Marvin 26.1 7 2026-09-22 +CPD-20685 SMILE CC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20685 InChI InChI=1S/C26H42N7O17P3S/c1-4-5-6-17(35)54-10-9-28-16(34)7-8-29-24(38)21(37)26(2,3)12-47-53(44,45)50-52(42,43)46-11-15-20(49-51(39,40)41)19(36)25(48-15)33-14-32-18-22(27)30-13-31-23(18)33/h5-6,13-15,19-21,25,36-37H,4,7-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/b6-5+/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-20685 InChIKey GJSFKOVNQYGUGN-JQVZGLFNSA-I Marvin 26.1 7 2026-09-22 +CPD-20688 SMILE CC(O)CCC([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20688 InChI InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-20688 InChIKey FMHKPLXYWVCLME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20689 SMILE C\C=C\CC([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20689 InChI InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/p-1/b3-2+ C5H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20689 InChIKey UIUWNILCHFBLEQ-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 +CPD-20690 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O5 0 Marvin 26.1 7 2026-09-22 +CPD-20690 InChI InChI=1S/C40H56O5/c1-28(17-13-18-30(3)21-22-35-36(5,6)23-32(41)25-38(35,9)44)15-11-12-16-29(2)19-14-20-31(4)34(43)27-40-37(7,8)24-33(42)26-39(40,10)45-40/h11-21,32-33,41-42,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,32-,33-,38+,39+,40-/m0/s1 C40H56O5 0 Marvin 26.1 7 2026-09-22 +CPD-20690 InChIKey NZEPSBGUXWWWSI-FWFPOGQTSA-N Marvin 26.1 7 2026-09-22 +CPD-20691 SMILE C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]1(O)C(C)=CC(=O)CC1(C)C C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-20691 InChI InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1 C40H54O5 0 Marvin 26.1 7 2026-09-22 +CPD-20691 InChIKey NBAOGGCOLYTLDU-MEPQDIAVSA-N Marvin 26.1 7 2026-09-22 +CPD-20692 SMILE 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O[C@@H]1[C@@H](O)[C@H](Oc2ccc-3c(c2)C(=O)Oc2cc(O)ccc-32)O[C@@H]([C@H]1O)C([O-])=O C19H15O10 -1 Marvin 26.1 7 2026-09-22 +CPD-20723 InChI InChI=1S/C19H16O10/c20-7-1-3-10-9-4-2-8(6-11(9)18(26)28-12(10)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/p-1/t13-,14-,15+,16-,19+/m0/s1 C19H15O10 -1 Marvin 26.1 7 2026-09-22 +CPD-20723 InChIKey QMPHAAMUHRNZSL-KSPMYQCISA-M Marvin 26.1 7 2026-09-22 +CPD-20724 SMILE [NH3+]C1(Cc2ccc(O)cc2)C([O-])=NC([O-])=NC1=NC[C@H](O)[C@H](O)[C@H](O)CO C16H21N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20724 InChI InChI=1S/C16H22N4O7/c17-16(5-8-1-3-9(22)4-2-8)13(19-15(27)20-14(16)26)18-6-10(23)12(25)11(24)7-21/h1-4,10-12,21-25H,5-7,17H2,(H2,18,19,20,26,27)/p-1/t10-,11+,12-,16?/m0/s1 C16H21N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20724 InChIKey XETIGMNRSOUDLK-USDBNLMRSA-M Marvin 26.1 7 2026-09-22 +CPD-20725 SMILE COc1cc2CC[NH+](C)[C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C18H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20725 InChI InChI=1S/C18H19NO3/c1-19-8-5-11-9-14(22-2)17(21)16-15(11)13(19)10-18(16)6-3-12(20)4-7-18/h3-4,6-7,9,13,21H,5,8,10H2,1-2H3/p+1/t13-/m1/s1 C18H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20725 InChIKey PNJUPRNTSWJWAX-CYBMUJFWSA-O Marvin 26.1 7 2026-09-22 +CPD-20726 SMILE COc1c2c3[C@@H](CC22C=CC(=O)C=C2)[NH2+]CCc3cc1O C17H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20726 InChI InChI=1S/C17H17NO3/c1-21-16-13(20)8-10-4-7-18-12-9-17(15(16)14(10)12)5-2-11(19)3-6-17/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20726 InChIKey BYJAWHGHAOZTGW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +CPD-20728 SMILE COc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C17H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20728 InChI InChI=1S/C17H17NO3/c1-21-13-8-10-4-7-18-12-9-17(5-2-11(19)3-6-17)15(14(10)12)16(13)20/h2-3,5-6,8,12,18,20H,4,7,9H2,1H3/p+1/t12-/m1/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20728 InChIKey LCAZZISCNMBVKG-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +CPD-20729 SMILE Oc1cc2CC[NH2+][C@@H]3CC4(C=CC(=O)C=C4)c(c23)c1O C16H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20729 InChI InChI=1S/C16H15NO3/c18-10-1-4-16(5-2-10)8-11-13-9(3-6-17-11)7-12(19)15(20)14(13)16/h1-2,4-5,7,11,17,19-20H,3,6,8H2/p+1/t11-/m1/s1 C16H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20729 InChIKey PVVIMBKSNYLULM-LLVKDONJSA-O Marvin 26.1 7 2026-09-22 +CPD-20730 SMILE C[C@@H]1CC[C@@]2(C)CC[C@@H]([C@@H]2[C@]11CCC(C)=CC1)C(C)=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-20730 InChI InChI=1S/C20H32/c1-14(2)17-9-11-19(5)10-8-16(4)20(18(17)19)12-6-15(3)7-13-20/h6,16-18H,1,7-13H2,2-5H3/t16-,17-,18+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-20730 InChIKey IIMQNFIZNZKEMW-SWBPCFCJSA-N Marvin 26.1 7 2026-09-22 +CPD-20732 SMILE Cn1cnc(c1Sc1ncnc2[nH]cnc12)[N+]([O-])=O C9H7N7O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20732 InChI InChI=1S/C9H7N7O2S/c1-15-4-14-7(16(17)18)9(15)19-8-5-6(11-2-10-5)12-3-13-8/h2-4H,1H3,(H,10,11,12,13) C9H7N7O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20732 InChIKey LMEKQMALGUDUQG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20734 SMILE COc1ccc2C[C@@H]3[NH+](CCc4cc(OC)c(OC)cc34)Cc2c1O C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-20734 InChI InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/p+1/t16-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-20734 InChIKey DKBYSDUFSXFXMP-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +CPD-20735 SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1 C18H22N6O16P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20736 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)NC1=O C19H23N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20737 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)O[*])N3C=CC(N)=NC3=O)[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H23N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20738 SMILE CC1=CN2[C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N4C(C1=NC2=O)[C@@](C)(O)C(=O)NC4=O)O3 C20H24N4O18P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20739 SMILE CC1(N)C2N([C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC2=NC4=O)[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O C19H23N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20740 SMILE NC1=NC(=O)N2[C@H]3C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N4C=CC(=NC4=O)C2C1[NH3+])[C@@H](COP([O-])(=O)O[*])O3 C18H23N6O16P3R2 -2 Marvin 26.1 7 2026-09-22 +CPD-20741 SMILE NC1=NC(=O)N2[C@H]3[C@@H]4[C@H]([C@@H]13)C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]2O[C@@H]3COP([O-])(=O)O[*])O1 C18H22N6O16P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20742 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])(=O)O[*])N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C20H24N4O18P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20743 SMILE C[C@@]12[C@H]3[C@H]4[C@@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)OC[C@H]4O[C@H](C[C@@H]4OP([O-])(=O)O[*])N3C(=O)NC2=O)[C@@H](COP([O-])(=O)O[*])O1 C19H23N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20744 SMILE C[C@]12[C@@H]3[C@@H]4[C@H]1C(N)=NC(=O)N4[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]4C[C@@H](O[C@@H]4COP([O-])(=O)O[*])N3C(=O)NC2=O)O1 C19H23N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +CPD-20745 SMILE C[C@H]1[C@H]2[C@H](Cc3ccccc3)N=C([O-])[C@@]22OC(=O)\C=C\[C@H](O)CCC[C@@H](C)C\C=C\[C@H]2[C@H](O)C1=C C29H36NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20745 InChI InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/p-1/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 C29H36NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20745 InChIKey GBOGMAARMMDZGR-TYHYBEHESA-M Marvin 26.1 7 2026-09-22 +CPD-20746 SMILE C[C@@H](N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C13H20N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD-20746 InChI InChI=1S/C13H23N3O5/c1-8(13(20)21)15-12(19)11(16-10(3)18)6-4-5-7-14-9(2)17/h8,11H,4-7H2,1-3H3,(H,14,17)(H,15,19)(H,16,18)(H,20,21)/p-3/t8-,11+/m1/s1 C13H20N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD-20746 InChIKey GREPICCJTJBJKO-KCJUWKMLSA-K Marvin 26.1 7 2026-09-22 +CPD-20747 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([S-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20747 InChI InChI=1S/C9H12N2O5S/c12-3-4-6(13)7(14)8(16-4)11-2-1-5(17)10-9(11)15/h1-2,4,6-8,12-14H,3H2,(H,10,15,17)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD-20747 InChIKey ZLOIGESWDJYCTF-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +CPD-20748 SMILE C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C10H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20748 InChI InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/p+1/t6-/m0/s1 C10H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20748 InChIKey IBRKLUSXDYATLG-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +CPD-20749 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +CPD-20749 InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13-,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +CPD-20749 InChIKey OJZCATPXPWFLHF-AOSDSTFBSA-F Marvin 26.1 7 2026-09-22 +CPD-20750 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C17H28N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-20750 InChI InChI=1S/C17H31N5O7/c1-9(19)14(24)22-12(17(28)29)6-7-13(23)21-11(5-3-4-8-18)15(25)20-10(2)16(26)27/h9-12H,3-8,18-19H2,1-2H3,(H,20,25)(H,21,23)(H,22,24)(H,26,27)(H,28,29)/p-3/t9-,10+,11-,12-/m0/s1 C17H28N5O7 -3 Marvin 26.1 7 2026-09-22 +CPD-20750 InChIKey XJIDMERGIYRDKC-USZNOCQGSA-K Marvin 26.1 7 2026-09-22 +CPD-20751 SMILE [NH3+]C[C@@]1(O)CC[C@H](N=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20751 InChI InChI=1S/C7H12N2O4/c8-3-7(13)2-1-4(5(10)11)9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20751 InChIKey ROTDGSCRRKYCRZ-FFWSUHOLSA-M Marvin 26.1 7 2026-09-22 +CPD-20752 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]1CC[C@](O)(C[NH3+])C([O-])=N1)C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20752 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6-2-3-11(20,4-12)10(19)13-6/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20752 InChIKey ZVGWGRIWDBHNIQ-WDOVLDDZSA-L Marvin 26.1 7 2026-09-22 +CPD-20753 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H]([NH3+])CC[C@]1(O)CN=C1[O-])C([O-])=O C11H17N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20753 InChI InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/p-2/t5-,6+,7+,11+/m1/s1 C11H17N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD-20753 InChIKey BFSBNVPBVGFFCF-WDOVLDDZSA-L Marvin 26.1 7 2026-09-22 +CPD-20754 SMILE [NH3+][C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C7H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20754 InChI InChI=1S/C7H12N2O4/c8-4(5(10)11)1-2-7(13)3-9-6(7)12/h4,13H,1-3,8H2,(H,9,12)(H,10,11)/p-1/t4-,7-/m0/s1 C7H11N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20754 InChIKey BSUXZTMOMIFYBF-FFWSUHOLSA-M Marvin 26.1 7 2026-09-22 +CPD-20756 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C31H46N7O15 -7 Marvin 26.1 7 2026-09-22 +CPD-20756 InChI InChI=1S/C31H53N7O15/c1-13(25(43)35-15(3)29(47)48)34-28(46)18(8-6-7-11-32)37-21(41)10-9-19(30(49)50)38-26(44)14(2)33-27(45)16(4)52-24-22(36-17(5)40)31(51)53-20(12-39)23(24)42/h13-16,18-20,22-24,31,39,42,51H,6-12,32H2,1-5H3,(H,33,45)(H,34,46)(H,35,43)(H,36,40)(H,37,41)(H,38,44)(H,47,48)(H,49,50)/p-7/t13-,14+,15-,16-,18+,19-,20-,22-,23-,24-,31?/m1/s1 C31H46N7O15 -7 Marvin 26.1 7 2026-09-22 +CPD-20756 InChIKey MBCLXTFCHVFVJA-MRABDYSASA-G Marvin 26.1 7 2026-09-22 +CPD-20757 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C28H42N6O14 -6 Marvin 26.1 7 2026-09-22 +CPD-20757 InChI InChI=1S/C28H48N6O14/c1-12(30-24(40)14(3)47-22-20(32-15(4)36)28(46)48-18(11-35)21(22)38)23(39)34-17(27(44)45)8-9-19(37)33-16(7-5-6-10-29)25(41)31-13(2)26(42)43/h12-14,16-18,20-22,28,35,38,46H,5-11,29H2,1-4H3,(H,30,40)(H,31,41)(H,32,36)(H,33,37)(H,34,39)(H,42,43)(H,44,45)/p-6/t12-,13+,14+,16-,17+,18+,20+,21+,22+,28?/m0/s1 C28H42N6O14 -6 Marvin 26.1 7 2026-09-22 +CPD-20757 InChIKey KJVAVFINNPJDHE-SJQUVFAWSA-H Marvin 26.1 7 2026-09-22 +CPD-20758 SMILE CC([O-])=N[C@@H](CC[C@]1(O)CN=C1[O-])C([O-])=O C9H11N2O5 -3 Marvin 26.1 7 2026-09-22 +CPD-20758 InChI InChI=1S/C9H14N2O5/c1-5(12)11-6(7(13)14)2-3-9(16)4-10-8(9)15/h6,16H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/p-3/t6-,9-/m0/s1 C9H11N2O5 -3 Marvin 26.1 7 2026-09-22 +CPD-20758 InChIKey NWALZXMQMQDKNJ-RCOVLWMOSA-K Marvin 26.1 7 2026-09-22 +CPD-20759 SMILE Oc1ccc(C[C@H]([N+]#[C-])C([O-])=O)cc1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20759 InChI InChI=1S/C10H9NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6H2,(H,13,14)/p-1/t9-/m0/s1 C10H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20759 InChIKey YAVJAMZLLTZAJX-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +CPD-20760 SMILE Oc1ccc(\C=C(\[N+]#[C-])/C(=C/c2ccc(O)cc2)/[N+]#[C-])cc1 C18H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20760 InChI InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12+ C18H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20760 InChIKey YBMVKDUTYAGKEW-MJZABRMRSA-N Marvin 26.1 7 2026-09-22 +CPD-20761 SMILE Oc1ccc2C=C([N+]#[C-])C(=O)Oc2c1 C10H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-20761 InChI InChI=1S/C10H5NO3/c1-11-8-4-6-2-3-7(12)5-9(6)14-10(8)13/h2-5,12H C10H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-20761 InChIKey QSMXWCFQOASQQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20762 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)[N+]#[C-] C10H5NO4 0 Marvin 26.1 7 2026-09-22 +CPD-20762 InChI InChI=1S/C10H5NO4/c1-11-6-2-5-3-7(12)8(13)4-9(5)15-10(6)14/h2-4,12-13H C10H5NO4 0 Marvin 26.1 7 2026-09-22 +CPD-20762 InChIKey PBXVYKHISUQHKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20764 SMILE Oc1cc2OC(=O)C(=Cc2cc1O)N=C[O-] C10H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20764 InChI InChI=1S/C10H7NO5/c12-4-11-6-1-5-2-7(13)8(14)3-9(5)16-10(6)15/h1-4,13-14H,(H,11,12)/p-1 C10H6NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20764 InChIKey CQNMQTYIULLBAS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20765 SMILE [C-]#[N+]\C=C\c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20765 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6+ C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20765 InChIKey JQMYMZZLIOIXEO-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +CPD-20766 SMILE [O-]C(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C12H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20766 InChI InChI=1S/C12H10N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,(H,15,16)/p-1/t11-/m0/s1 C12H9N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-20766 InChIKey UBSZGFBFCQBSCZ-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +CPD-20767 SMILE COC(=O)[C@H](Cc1c[nH]c2ccccc12)[N+]#[C-] C13H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20767 InChI InChI=1S/C13H12N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,7H2,2H3/t12-/m0/s1 C13H12N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20767 InChIKey FXJQZEDJHCSNFQ-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-20768 SMILE Oc1ccc(\C=C\[N+]#[C-])cc1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-20768 InChI InChI=1S/C9H7NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-7,11H/b7-6+ C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-20768 InChIKey DPQRSJXKWWAJGK-VOTSOKGWSA-N Marvin 26.1 7 2026-09-22 +CPD-20769 SMILE [C-]#[N+]\C=C/c1c[nH]c2ccccc12 C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20769 InChI InChI=1S/C11H8N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H/b7-6- C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20769 InChIKey JQMYMZZLIOIXEO-SREVYHEPSA-N Marvin 26.1 7 2026-09-22 +CPD-20770 SMILE Oc1ccc(\C=C(\[N+]#[C-])C([O-])=O)cc1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20770 InChI InChI=1S/C10H7NO3/c1-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h2-6,12H,(H,13,14)/p-1/b9-6+ C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20770 InChIKey FGAAMKTYLMBGNP-RMKNXTFCSA-M Marvin 26.1 7 2026-09-22 +CPD-20771 SMILE C[C@@H]1O[C@H](Oc2ccc(\C=C\[N+]#[C-])cc2)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H19N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20771 InChI InChI=1S/C17H20N2O5/c1-10-14(19-11(2)20)15(21)16(22)17(23-10)24-13-6-4-12(5-7-13)8-9-18-3/h4-10,14-17,21-22H,1-2H3,(H,19,20)/p-1/b9-8+/t10-,14+,15+,16-,17+/m0/s1 C17H19N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-20771 InChIKey WQBVZBBQNNMLLX-YFFNFLMJSA-M Marvin 26.1 7 2026-09-22 +CPD-20772 SMILE C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20772 InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5+,6+,7-,8-/m0/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20772 InChIKey LMIZXKMXHCOVTQ-JVEFNUALSA-M Marvin 26.1 7 2026-09-22 +CPD-20773 SMILE [O-]C(=O)C(=C/C1=CC(=O)C(=O)C=C1)\[N+]#[C-] C10H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-20773 InChI InChI=1S/C10H5NO4/c1-11-7(10(14)15)4-6-2-3-8(12)9(13)5-6/h2-5H,(H,14,15)/p-1/b7-4+ C10H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-20773 InChIKey PNPRFDCXAXRNIT-QPJJXVBHSA-M Marvin 26.1 7 2026-09-22 +CPD-20774 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2 0 Marvin 26.1 7 2026-09-22 +CPD-20774 InChI InChI=1S/C26H32N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h9-13,17,20,23,28H,1-2,14-15H2,3-7H3/t17-,20-,23+,26-/m0/s1 C26H32N2 0 Marvin 26.1 7 2026-09-22 +CPD-20774 InChIKey DBOXZAYTFKDLHJ-CSOFANMDSA-N Marvin 26.1 7 2026-09-22 +CPD-20775 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@@H]1[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20775 InChI InChI=1S/C26H31ClN2/c1-9-24(3,4)22-21-19-15(12-11-13-17(19)29-22)25(5,6)16-14-18(27)26(7,10-2)23(28-8)20(16)21/h9-13,16,18,20,23,29H,1-2,14H2,3-7H3/t16-,18+,20-,23+,26-/m0/s1 C26H31ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20775 InChIKey GHYIJWADNLIVDB-UMIISBCRSA-N Marvin 26.1 7 2026-09-22 +CPD-20776 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H30N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20776 InChI InChI=1S/C26H30N2O2/c1-8-24(6)13-12-16-22(2,3)14-10-9-11-15-17(14)18-19(28-15)23(4,5)20-21(30-20)26(24,27-7)25(16,18)29/h8-11,16,20-21,28-29H,1,12-13H2,2-6H3/t16-,20?,21?,24+,25-,26+/m1/s1 C26H30N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20776 InChIKey RVIIZRJMWFSNER-RLGATVNNSA-N Marvin 26.1 7 2026-09-22 +CPD-20777 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20777 InChI InChI=1S/C26H29ClN2O2/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20-21(31-20)26(24,28-7)25(15,18)30/h8-11,15-16,20-21,29-30H,1,12H2,2-6H3/t15-,16-,20?,21?,24+,25-,26+/m1/s1 C26H29ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20777 InChIKey LYCKQMCCONKVPQ-JUCHLZPKSA-N Marvin 26.1 7 2026-09-22 +CPD-20778 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](C[C@@H](Cl)[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H31ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20778 InChI InChI=1S/C26H31ClN2O/c1-9-23(3,4)21-20-19-15(12-11-13-16(19)29-21)24(5,6)17-14-18(27)25(7,10-2)22(28-8)26(17,20)30/h9-13,17-18,22,29-30H,1-2,14H2,3-7H3/t17-,18-,22+,25+,26-/m1/s1 C26H31ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20778 InChIKey XNSXDDHLEKKURV-PJYKFWTKSA-N Marvin 26.1 7 2026-09-22 +CPD-20779 SMILE CC(C)(C=C)c1[nH]c2cccc3c2c1[C@]1(O)[C@H](CC[C@](C)(C=C)[C@@H]1[N+]#[C-])C3(C)C C26H32N2O 0 Marvin 26.1 7 2026-09-22 +CPD-20779 InChI InChI=1S/C26H32N2O/c1-9-23(3,4)21-20-19-16(12-11-13-17(19)28-21)24(5,6)18-14-15-25(7,10-2)22(27-8)26(18,20)29/h9-13,18,22,28-29H,1-2,14-15H2,3-7H3/t18-,22+,25+,26-/m1/s1 C26H32N2O 0 Marvin 26.1 7 2026-09-22 +CPD-20779 InChIKey FDEFKOBGABILIC-XQHQYKGYSA-N Marvin 26.1 7 2026-09-22 +CPD-20780 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20780 InChI InChI=1S/C26H29ClN2O3/c1-8-23(6)16(27)12-15-21(2,3)13-10-9-11-14-17(13)24(30)20(29-14)22(4,5)18-19(32-18)25(23,28-7)26(15,24)31/h8-11,15-16,18-19,30-31H,1,12H2,2-6H3/t15-,16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20780 InChIKey BEUWKFSFCQGVEY-YPOWLORRSA-N Marvin 26.1 7 2026-09-22 +CPD-20781 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@@]3([N+]#[C-])C4OC4C(C)(C)C4=Nc5cccc1c5[C@]4(O)[C@]23O C26H30N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20781 InChI InChI=1S/C26H30N2O3/c1-8-23(6)13-12-16-21(2,3)14-10-9-11-15-17(14)24(29)20(28-15)22(4,5)18-19(31-18)25(23,27-7)26(16,24)30/h8-11,16,18-19,29-30H,1,12-13H2,2-6H3/t16-,18?,19?,23+,24-,25+,26-/m1/s1 C26H30N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20781 InChIKey GTBYKMVNBWUXSM-KZVBGMEESA-N Marvin 26.1 7 2026-09-22 +CPD-20782 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@@H](O)[C@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20782 InChI InChI=1S/C26H31ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,20-21,29-32H,1,12H2,2-6H3/t15-,16-,20+,21+,24+,25-,26+/m1/s1 C26H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20782 InChIKey UZVWRTZJFCDKBF-OODLVNIASA-N Marvin 26.1 7 2026-09-22 +CPD-20783 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H29ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20783 InChI InChI=1S/C26H29ClN2O/c1-8-24(6)18(27)14-17-23(4,5)15-10-9-11-16-19(15)20-21(29-16)22(2,3)12-13-25(24,28-7)26(17,20)30/h8-13,17-18,29-30H,1,14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H29ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20783 InChIKey RSUTYZFOFIAHFY-OWINPNOJSA-N Marvin 26.1 7 2026-09-22 +CPD-20784 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C=CC(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H30N2O 0 Marvin 26.1 7 2026-09-22 +CPD-20784 InChI InChI=1S/C26H30N2O/c1-8-24(6)13-12-18-23(4,5)16-10-9-11-17-19(16)20-21(28-17)22(2,3)14-15-25(24,27-7)26(18,20)29/h8-11,14-15,18,28-29H,1,12-13H2,2-6H3/t18-,24+,25+,26-/m1/s1 C26H30N2O 0 Marvin 26.1 7 2026-09-22 +CPD-20784 InChIKey GCEYOMBDTZKZAO-PKNULQPYSA-N Marvin 26.1 7 2026-09-22 +CPD-20785 SMILE CC1(C)[C@H]2CC[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H32N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20785 InChI InChI=1S/C26H32N2O2/c1-8-24(6)13-12-17-22(2,3)15-10-9-11-16-19(15)20-21(28-16)23(4,5)18(29)14-25(24,27-7)26(17,20)30/h8-11,17-18,28-30H,1,12-14H2,2-6H3/t17-,18-,24+,25+,26-/m1/s1 C26H32N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20785 InChIKey KAXIDSYNDHUROH-OWINPNOJSA-N Marvin 26.1 7 2026-09-22 +CPD-20786 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@]3(C[C@@H](O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O)[N+]#[C-] C26H31ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20786 InChI InChI=1S/C26H31ClN2O2/c1-8-24(6)17(27)12-16-22(2,3)14-10-9-11-15-19(14)20-21(29-15)23(4,5)18(30)13-25(24,28-7)26(16,20)31/h8-11,16-18,29-31H,1,12-13H2,2-6H3/t16-,17-,18-,24+,25+,26-/m1/s1 C26H31ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20786 InChIKey JUZKIODJYIMVBI-INSWYDPJSA-N Marvin 26.1 7 2026-09-22 +CPD-20787 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@@]3([N+]#[C-])[C@H](O)C(=O)C(C)(C)c4[nH]c5cccc1c5c4[C@]23O C26H29ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20787 InChI InChI=1S/C26H29ClN2O3/c1-8-24(6)16(27)12-15-22(2,3)13-10-9-11-14-17(13)18-19(29-14)23(4,5)20(30)21(31)26(24,28-7)25(15,18)32/h8-11,15-16,21,29,31-32H,1,12H2,2-6H3/t15-,16-,21-,24+,25-,26+/m1/s1 C26H29ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20787 InChIKey CQNFEWJQEPWSEN-SNUJMJNFSA-N Marvin 26.1 7 2026-09-22 +CPD-20788 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)C3=C2c2c([nH]c4cccc1c24)C(C)(C)C(=C3)C#N C26H27ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20788 InChI InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1 C26H27ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20788 InChIKey HFHQOKOLRORURO-KGVVXCLESA-N Marvin 26.1 7 2026-09-22 +CPD-20789 SMILE C[C@@]1(CC[C@H]2C3=C1C=C(C#N)C(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C26H28N2 0 Marvin 26.1 7 2026-09-22 +CPD-20789 InChI InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3/t17-,26-/m0/s1 C26H28N2 0 Marvin 26.1 7 2026-09-22 +CPD-20789 InChIKey WBJRBYKJNBYZBT-QLXKLKPCSA-N Marvin 26.1 7 2026-09-22 +CPD-20790 SMILE C[C@@]1(CC[C@@]2(O)C3=C1C=CC(C)(C)c1[nH]c4cccc(c4c31)C2(C)C)C=C C25H29NO 0 Marvin 26.1 7 2026-09-22 +CPD-20790 InChI InChI=1S/C25H29NO/c1-7-24(6)13-14-25(27)20-16(24)11-12-22(2,3)21-19(20)18-15(23(25,4)5)9-8-10-17(18)26-21/h7-12,26-27H,1,13-14H2,2-6H3/t24-,25+/m0/s1 C25H29NO 0 Marvin 26.1 7 2026-09-22 +CPD-20790 InChIKey YIXMOSKWKGHGSQ-LOSJGSFVSA-N Marvin 26.1 7 2026-09-22 +CPD-20791 SMILE C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20791 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20791 InChIKey SLUFHMQYBPOTFZ-ZRRCRCOKSA-N Marvin 26.1 7 2026-09-22 +CPD-20792 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20792 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20792 InChIKey UGBGKUYYYCTXAK-DBKAPMEGSA-N Marvin 26.1 7 2026-09-22 +CPD-20793 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20793 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20793 InChIKey UGBGKUYYYCTXAK-DJNKVENRSA-N Marvin 26.1 7 2026-09-22 +CPD-20794 SMILE C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20794 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20794 InChIKey SLUFHMQYBPOTFZ-BQBKMSKFSA-N Marvin 26.1 7 2026-09-22 +CPD-20795 SMILE CC(C)=CCC\C(C)=C\CC1(\C=C/[N+]#[C-])C=Nc2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20795 InChI InChI=1S/C21H24N2/c1-17(2)8-7-9-18(3)12-13-21(14-15-22-4)16-23-20-11-6-5-10-19(20)21/h5-6,8,10-12,14-16H,7,9,13H2,1-3H3/b15-14-,18-12+ C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20795 InChIKey RDFHTLPPJOQCJA-DATWYKNKSA-N Marvin 26.1 7 2026-09-22 +CPD-20796 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20796 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17+,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20796 InChIKey ADPQVXWEVQETCB-NFUAGSSKSA-N Marvin 26.1 7 2026-09-22 +CPD-20797 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20797 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,17,19,23H,1,11-12H2,2-4H3/t14-,17-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20797 InChIKey NEYJIGPAQAKWSI-QBGRRASTSA-N Marvin 26.1 7 2026-09-22 +CPD-20798 SMILE CC(C)=CCC\C(C)=C\CC1=Nc2ccccc2C1\C=C/[N+]#[C-] C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20798 InChI InChI=1S/C21H24N2/c1-16(2)8-7-9-17(3)12-13-21-19(14-15-22-4)18-10-5-6-11-20(18)23-21/h5-6,8,10-12,14-15,19H,7,9,13H2,1-3H3/b15-14-,17-12+ C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20798 InChIKey KVFQYNDAFDCEDZ-ZWLZPDAFSA-N Marvin 26.1 7 2026-09-22 +CPD-20799 SMILE [O-]C(=O)[C@@H]1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20799 InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20799 InChIKey XJLSEXAGTJCILF-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD-208 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-208 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13+,17+,18+,19-,23+/m0/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-208 InChIKey HJQWLHMLMCDAEL-ZTGLTYRUSA-H Marvin 26.1 7 2026-09-22 +CPD-20800 SMILE C[C@@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20800 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21+/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20800 InChIKey SLUFHMQYBPOTFZ-LKRGOLFISA-N Marvin 26.1 7 2026-09-22 +CPD-20801 SMILE C[C@]1(CC[C@@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20801 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20801 InChIKey SLUFHMQYBPOTFZ-MYKSZAICSA-N Marvin 26.1 7 2026-09-22 +CPD-20802 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20802 InChI InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20802 InChIKey KGWATBYKCMCFLC-CGRMTHRGSA-N Marvin 26.1 7 2026-09-22 +CPD-20803 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]2c2c1[nH]c1ccccc21 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20803 InChI InChI=1S/C21H23ClN2/c1-6-21(4)15(22)11-13-17(19(21)23-5)16-12-9-7-8-10-14(12)24-18(16)20(13,2)3/h6-10,13,15,17,19,24H,1,11H2,2-4H3/t13-,15+,17-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20803 InChIKey ADPQVXWEVQETCB-AGPIPWNKSA-N Marvin 26.1 7 2026-09-22 +CPD-20804 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20804 InChI InChI=1S/C21H23ClN2/c1-6-21(4)18(22)11-15(13(2)3)19(20(21)23-5)16-12-24-17-10-8-7-9-14(16)17/h6-10,12,15,18-20,24H,1-2,11H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20804 InChIKey IJEJDCXOVNHHAX-CMWLGVBASA-N Marvin 26.1 7 2026-09-22 +CPD-20805 SMILE C[C@@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20805 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21-/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20805 InChIKey SLUFHMQYBPOTFZ-RMYQPGKMSA-N Marvin 26.1 7 2026-09-22 +CPD-20806 SMILE OC[C@@H](O)[C@@H]1OC(=O)C(O)=C1[O-] C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20806 InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/p-1/t2-,5+/m1/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20806 InChIKey CIWBSHSKHKDKBQ-MVHIGOERSA-M Marvin 26.1 7 2026-09-22 +CPD-20807 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)[C@H]([N+]#[C-])[C@H]2c2c[nH]c3cccc1c23 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20807 InChI InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21+/m0/s1 C21H23ClN2 0 Marvin 26.1 7 2026-09-22 +CPD-20807 InChIKey UGBGKUYYYCTXAK-GOQBWSAFSA-N Marvin 26.1 7 2026-09-22 +CPD-20808 SMILE C[C@]1(CC[C@H]2[C@@H]([C@H]1[N+]#[C-])c1c[nH]c3cccc(c13)C2(C)C)C=C C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20808 InChI InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18-,19+,21+/m0/s1 C21H24N2 0 Marvin 26.1 7 2026-09-22 +CPD-20808 InChIKey SLUFHMQYBPOTFZ-XJRBWHPUSA-N Marvin 26.1 7 2026-09-22 +CPD-20809 SMILE CC1(C)[C@H]2C[C@@H](Cl)[C@@](C)(C=C)C([N+]#[C-])=C2[C@]11C([O-])=[NH+]c2ccccc12 C21H21ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20809 InChI InChI=1S/C21H21ClN2O/c1-6-20(4)15(22)11-13-16(17(20)23-5)21(19(13,2)3)12-9-7-8-10-14(12)24-18(21)25/h6-10,13,15H,1,11H2,2-4H3,(H,24,25)/t13-,15+,20+,21+/m0/s1 C21H21ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-20809 InChIKey XLRFBPJWPHKLJV-OKKVMHGVSA-N Marvin 26.1 7 2026-09-22 +CPD-20810 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20810 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16+,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20810 InChIKey VLJMTNLRJHJRGI-VCOCTOFQSA-N Marvin 26.1 7 2026-09-22 +CPD-20811 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C[C@@H](Cl)[C@@]1(C)C=C)C2(C)C C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20811 InChI InChI=1S/C22H23ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-9,13,15,17H,1,10H2,2-5H3/t13-,15+,17+,21+,22+/m0/s1 C22H23ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20811 InChIKey RBPIZRWOMRMEOB-AGRNFKIVSA-N Marvin 26.1 7 2026-09-22 +CPD-20812 SMILE C[C@@]1(C=C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@@H](c13)C2(C)C C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20812 InChI InChI=1S/C21H19ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-9,12,16H,1H2,2-4H3,(H,24,26)/t12-,16+,20+,21+/m0/s1 C21H19ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20812 InChIKey AVHUCHOOGRXBJM-CDHZIWFJSA-N Marvin 26.1 7 2026-09-22 +CPD-20813 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1(N=C=S)C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20813 InChI InChI=1S/C22H21ClN2O2S/c1-6-21(4)15(23)10-13-18(26)22(21,24-11-28)12-8-7-9-14-16(12)17(20(13,2)3)19(27)25(14)5/h6-10,13,17H,1H2,2-5H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20813 InChIKey ULCGNHFUBLOLRR-YLBNWIERSA-N Marvin 26.1 7 2026-09-22 +CPD-20814 SMILE C[C@@]1(C=C)[C@H](Cl)C[C@H]2C(=O)[C@]1(N=C=S)c1cccc3[NH+]=C([O-])[C@H](c13)C2(C)C C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20814 InChI InChI=1S/C21H21ClN2O2S/c1-5-20(4)14(22)9-12-17(25)21(20,23-10-27)11-7-6-8-13-15(11)16(18(26)24-13)19(12,2)3/h5-8,12,14,16H,1,9H2,2-4H3,(H,24,26)/t12-,14+,16-,20+,21+/m0/s1 C21H21ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20814 InChIKey VLJMTNLRJHJRGI-GLTYWKJESA-N Marvin 26.1 7 2026-09-22 +CPD-20815 SMILE CN1C(=O)[C@H]2c3c1cccc3[C@@]1([N+]#[C-])C(=O)[C@H](C=C(Cl)[C@@]1(C)C=C)C2(C)C C22H21ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20815 InChI InChI=1S/C22H21ClN2O2/c1-7-21(4)15(23)11-13-18(26)22(21,24-5)12-9-8-10-14-16(12)17(20(13,2)3)19(27)25(14)6/h7-11,13,17H,1H2,2-4,6H3/t13-,17+,21+,22+/m0/s1 C22H21ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-20815 InChIKey XIXVXXYJRITWPP-YLBNWIERSA-N Marvin 26.1 7 2026-09-22 +CPD-20816 SMILE CC(=C)[C@H]1CC[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H24N2S 0 Marvin 26.1 7 2026-09-22 +CPD-20816 InChI InChI=1S/C21H24N2S/c1-5-21(4)11-10-15(14(2)3)19(20(21)23-13-24)17-12-22-18-9-7-6-8-16(17)18/h5-9,12,15,19-20,22H,1-2,10-11H2,3-4H3/t15-,19+,20-,21-/m1/s1 C21H24N2S 0 Marvin 26.1 7 2026-09-22 +CPD-20816 InChIKey PPHWDUZMWNUINO-CGRMTHRGSA-N Marvin 26.1 7 2026-09-22 +CPD-20817 SMILE CC(=C)[C@H]1C[C@@H](Cl)[C@@](C)(C=C)[C@H](N=C=S)[C@@H]1c1c[nH]c2ccccc12 C21H23ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-20817 InChI InChI=1S/C21H23ClN2S/c1-5-21(4)18(22)10-15(13(2)3)19(20(21)24-12-25)16-11-23-17-9-7-6-8-14(16)17/h5-9,11,15,18-20,23H,1-2,10H2,3-4H3/t15-,18-,19+,20-,21-/m1/s1 C21H23ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-20817 InChIKey GRQUFNAGGOBDNI-CMWLGVBASA-N Marvin 26.1 7 2026-09-22 +CPD-20819 SMILE CC1(C)[C@H]2CC[C@@](C)(C=C)C([N+]#[C-])=C2c2c1[nH]c1ccccc21 C21H22N2 0 Marvin 26.1 7 2026-09-22 +CPD-20819 InChI InChI=1S/C21H22N2/c1-6-21(4)12-11-14-17(19(21)22-5)16-13-9-7-8-10-15(13)23-18(16)20(14,2)3/h6-10,14,23H,1,11-12H2,2-4H3/t14-,21+/m0/s1 C21H22N2 0 Marvin 26.1 7 2026-09-22 +CPD-20819 InChIKey QAVLYINJNFTSMS-LHSJRXKWSA-N Marvin 26.1 7 2026-09-22 +CPD-20821 SMILE C[C@@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-20821 InChI InChI=1S/C17H27N3O16P2/c1-6-10(18-7(2)21)12(24)14(26)16(33-6)35-38(30,31)36-37(28,29)32-5-8-11(23)13(25)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8+,10+,11+,12+,13+,14-,15+,16-/m0/s1 C17H23N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-20821 InChIKey DLRKUVQEYJDSJR-VOTSWAKWSA-J Marvin 26.1 7 2026-09-22 +CPD-20825 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20825 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+ C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-20825 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-22 +CPD-20826 SMILE Nc1ncnc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20826 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10+/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20826 InChIKey NVOIXARBSSLBAS-CRKDRTNXSA-L Marvin 26.1 7 2026-09-22 +CPD-20827 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20827 InChI InChI=1S/C59H87N11O18P2.C10H12N5O3.Co/c1-29(87-90(82,83)88-50-38(28-84-89(79,80)81)86-54(49(50)78)85-32-13-11-10-12-14-32)27-66-46(77)21-22-56(6)36(23-43(63)74)53-59(9)58(8,26-45(65)76)35(17-20-42(62)73)48(70-59)31(3)52-57(7,25-44(64)75)33(15-18-40(60)71)37(67-52)24-39-55(4,5)34(16-19-41(61)72)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70,78H,15-23,25-28H2,1-9H3,(H2,60,71)(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H,66,77)(H,82,83)(H2,79,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20827 InChIKey OMHFBEQFLVSFDA-SVTOEGCSSA-J Marvin 26.1 7 2026-09-22 +CPD-20828 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1COP([O-])([O-])=O C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20828 InChI InChI=1S/C60H89N11O18P2.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)86-55-50(79)51(39(87-55)28-85-90(80,81)82)89-91(83,84)88-30(2)27-67-47(78)21-22-57(7)37(23-44(64)75)54-60(10)59(9,26-46(66)77)36(17-20-43(63)74)49(71-60)32(4)53-58(8,25-45(65)76)34(15-18-41(61)72)38(68-53)24-40-56(5,6)35(16-19-42(62)73)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71,79H,15-23,25-28H2,1-10H3,(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H2,66,77)(H,67,78)(H,83,84)(H2,80,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20828 InChIKey JODHXFLGOJGXFO-WQIXFEILSA-J Marvin 26.1 7 2026-09-22 +CPD-20829 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2ccccc12 C12H13N2O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20829 InChI InChI=1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20829 InChIKey YPYFPLLZCVEYCS-KKOKHZNYSA-L Marvin 26.1 7 2026-09-22 +CPD-20830 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2cc(O)ccc12 C12H13N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20830 InChI InChI=1S/C12H15N2O8P/c15-6-1-2-8-7(3-6)13-5-14(8)12-11(17)10(16)9(22-12)4-21-23(18,19)20/h1-3,5,9-12,15-17H,4H2,(H2,18,19,20)/p-2/t9-,10-,11-,12+/m1/s1 C12H13N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20830 InChIKey GQAJLLSELVPXGK-KKOKHZNYSA-L Marvin 26.1 7 2026-09-22 +CPD-20831 SMILE COc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20831 InChI InChI=1S/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20831 InChIKey VYUPJUKSTVHSQI-LPWJVIDDSA-L Marvin 26.1 7 2026-09-22 +CPD-20832 SMILE COc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20832 InChI InChI=1S/C14H19N2O8P/c1-7-3-9-8(4-10(7)22-2)15-6-16(9)14-13(18)12(17)11(24-14)5-23-25(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O8P -2 Marvin 26.1 7 2026-09-22 +CPD-20832 InChIKey HBLUKSDNXBXTNX-SYQHCUMBSA-L Marvin 26.1 7 2026-09-22 +CPD-20833 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20833 InChI InChI=1S/C60H86N13O17P2.C10H12N5O3.Co/c1-29(89-92(85,86)90-51-39(27-87-91(82,83)84)88-55(50(51)81)73-28-68-36-12-10-11-13-38(36)73)26-67-47(80)20-21-57(6)35(22-44(64)77)54-60(9)59(8,25-46(66)79)34(16-19-43(63)76)49(72-60)31(3)53-58(7,24-45(65)78)32(14-17-41(61)74)37(69-53)23-40-56(4,5)33(15-18-42(62)75)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,81H,14-22,24-27H2,1-9H3,(H16-,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,82,83,84,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20833 InChIKey UKNWXSXLPJNKLP-MFEWHAKXSA-K Marvin 26.1 7 2026-09-22 +CPD-20836 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20836 InChI InChI=1S/C62H90N13O18P2.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)89-11)70-28-75(39)57-52(83)53(41(91-57)27-90-94(84,85)86)93-95(87,88)92-30(2)26-69-49(82)18-19-59(7)36(21-46(66)79)56-62(10)61(9,25-48(68)81)35(14-17-45(65)78)51(74-62)32(4)55-60(8,24-47(67)80)33(12-15-43(63)76)37(71-55)23-42-58(5,6)34(13-16-44(64)77)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,83H,12-19,21,24-27H2,1-11H3,(H16-,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20836 InChIKey MPKSXURJFBAFRB-CRNCEFDCSA-J Marvin 26.1 7 2026-09-22 +CPD-20838 SMILE Cc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20838 InChI InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O7P -2 Marvin 26.1 7 2026-09-22 +CPD-20838 InChIKey HGUDFQQPANTQEU-LPWJVIDDSA-L Marvin 26.1 7 2026-09-22 +CPD-20839 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20839 InChI InChI=1S/C61H88N13O17P2.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(82)52(40(89-56)27-88-92(83,84)85)91-93(86,87)90-30(2)26-68-48(81)19-20-58(7)36(22-45(65)78)55-61(10)60(9,25-47(67)80)35(14-18-44(64)77)50(73-61)32(4)54-59(8,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(5,6)34(13-17-43(63)76)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H16-,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20839 InChIKey KGRQMFNNNAQFMW-RREDJJRCSA-K Marvin 26.1 7 2026-09-22 +CPD-20840 SMILE Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-20840 InChI InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10+/m1/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-20840 InChIKey UGBOLVVJCMKMDN-CRKDRTNXSA-N Marvin 26.1 7 2026-09-22 +CPD-20841 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2cc(O)ccc12 C12H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-20841 InChI InChI=1S/C12H14N2O5/c15-4-9-10(17)11(18)12(19-9)14-5-13-7-3-6(16)1-2-8(7)14/h1-3,5,9-12,15-18H,4H2/t9-,10-,11-,12+/m1/s1 C12H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-20841 InChIKey CDBWLKDEQRGYQI-KKOKHZNYSA-N Marvin 26.1 7 2026-09-22 +CPD-20842 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20842 InChI InChI=1S/C60H88N11O15P.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20842 InChIKey VYVYLEPQYRIAOE-WQIXFEILSA-K Marvin 26.1 7 2026-09-22 +CPD-20843 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-22 +CPD-20843 InChI InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,64-65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76);/q;+1/p-4/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1 C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-22 +CPD-20843 InChIKey JFNUBGNBECOYSU-NHIUFCJESA-J Marvin 26.1 7 2026-09-22 +CPD-20844 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20844 InChI InChI=1S/C59H86N11O15P.C10H12N5O3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20844 InChIKey MTJJDWILSSAWFJ-SVTOEGCSSA-K Marvin 26.1 7 2026-09-22 +CPD-20845 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20845 InChI InChI=1S/C60H85N13O14P.C10H12N5O3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20845 InChIKey LUNKJYKSGDIBGW-MFEWHAKXSA-M Marvin 26.1 7 2026-09-22 +CPD-20846 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20846 InChI InChI=1S/C61H87N13O14P.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20846 InChIKey CECSEPNGFKYOLZ-RREDJJRCSA-M Marvin 26.1 7 2026-09-22 +CPD-20847 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20847 InChI InChI=1S/C61H87N13O15P.C10H12N5O3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20847 InChIKey ULNOJZZUUQQIFI-AQBUFCLLSA-M Marvin 26.1 7 2026-09-22 +CPD-20848 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20848 InChI InChI=1S/C62H89N13O15P.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-2/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20848 InChIKey VMIYVLGGGJPADL-CRNCEFDCSA-L Marvin 26.1 7 2026-09-22 +CPD-20849 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20849 InChI InChI=1S/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20849 InChIKey JPJSTPJZOJKNFM-KHWGXDHISA-L Marvin 26.1 7 2026-09-22 +CPD-20851 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-20851 InChI InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-1/t5-,7-,8-,11+/m1/s1 C11H15N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-20851 InChIKey DEYSCYWEHGTTSA-FCKMSMMTSA-M Marvin 26.1 7 2026-09-22 +CPD-20852 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20852 InChI InChI=1S/C59H87N16O17P2.C10H12N5O3.Co/c1-26(91-94(87,88)92-48-35(24-89-93(84,85)86)90-54(47(48)83)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(82)17-18-56(7)33(19-40(63)79)51-59(10)58(9,22-42(65)81)32(13-16-39(62)78)45(74-59)28(3)50-57(8,21-41(64)80)30(11-14-37(60)76)34(71-50)20-36-55(5,6)31(12-15-38(61)77)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,83H,11-19,21-24H2,1-10H3,(H18-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20852 InChIKey SJPCDHUGYSLZCZ-YOIGBNESSA-J Marvin 26.1 7 2026-09-22 +CPD-20853 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20853 InChI InChI=1S/C59H86N16O14P.C10H12N5O3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20853 InChIKey LLVPHUMSGWJXON-YOIGBNESSA-N Marvin 26.1 7 2026-09-22 +CPD-20854 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-20854 InChI InChI=1S/C60H87N13O18P2.CH3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);1H3;/q;;+2/p-6/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-20854 InChIKey IZRURGIIFPXLHV-CXCINMATSA-H Marvin 26.1 7 2026-09-22 +CPD-20855 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20855 InChI InChI=1S/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20855 InChIKey PAQVRHOJPMQAHE-KHWGXDHISA-I Marvin 26.1 7 2026-09-22 +CPD-20856 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20856 InChI InChI=1S/C58H85N16O17P2.C10H12N5O3.Co/c1-26(90-93(86,87)91-47-34(23-88-92(83,84)85)89-53(46(47)82)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(81)16-17-55(6)32(18-39(62)78)50-58(9)57(8,21-41(64)80)31(12-15-38(61)77)44(73-58)28(3)49-56(7,20-40(63)79)29(10-13-36(59)75)33(70-49)19-35-54(4,5)30(11-14-37(60)76)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,82H,10-18,20-23H2,1-9H3,(H18-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20856 InChIKey JULSWJOYBYWVFT-YWTHVLOYSA-K Marvin 26.1 7 2026-09-22 +CPD-20857 SMILE COc1ccc(cc1OC)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20857 InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20857 InChIKey DAUAQNGYDSHRET-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20858 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20858 InChI InChI=1S/C58H84N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20858 InChIKey GGHKZKUFWMBLNN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-22 +CPD-20859 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20859 InChI InChI=1S/C59H86N16O14P.CN.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-2;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20859 InChIKey WUHMWAHAUMIQTE-ILVYBXTFSA-M Marvin 26.1 7 2026-09-22 +CPD-20861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-20861 InChI InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3,4)5)47-38(41)31-29-27-25-23-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1 C38H76NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-20861 InChIKey UIXXHROAQSBBOV-PSXMRANNSA-N Marvin 26.1 7 2026-09-22 +CPD-20862 SMILE CCCCCCCCCCCCCCCCS(F)(=O)=O C16H33FO2S 0 Marvin 26.1 7 2026-09-22 +CPD-20862 InChI InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 C16H33FO2S 0 Marvin 26.1 7 2026-09-22 +CPD-20862 InChIKey QIVFMUVBIHIZAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20863 SMILE [Co++].[C]#N.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20863 InChI InChI=1S/C62H89N13O15P.CN.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-2;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20863 InChIKey KVXLMDIJVIXPRO-WGSTWQSBSA-K Marvin 26.1 7 2026-09-22 +CPD-20864 SMILE CS(=O)c1nc(N)c2ncnc2[nH]1 C6H7N5OS 0 Marvin 26.1 7 2026-09-22 +CPD-20864 InChI InChI=1S/C6H7N5OS/c1-13(12)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5OS 0 Marvin 26.1 7 2026-09-22 +CPD-20864 InChIKey LVPOXYMNBBHOIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20865 SMILE CS(=O)(=O)c1nc(N)c2ncnc2[n-]1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-22 +CPD-20865 InChI InChI=1S/C6H6N5O2S/c1-14(12,13)6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H2-,7,8,9,10,11)/q-1 C6H6N5O2S -1 Marvin 26.1 7 2026-09-22 +CPD-20865 InChIKey QHWLBJSGLLQZDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20866 SMILE [NH3+]CCC(O)C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-20866 InChI InChI=1S/C4H9NO3/c5-2-1-3(6)4(7)8/h3,6H,1-2,5H2,(H,7,8) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-20866 InChIKey IVUOMFWNDGNLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20867 SMILE [O-]C(=O)[C@@H]1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20867 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20867 InChIKey IADUEWIQBXOCDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-20868 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20868 InChI InChI=1S/C59H86N11O15P.CH3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);1H3;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20868 InChIKey VMQKEGLEIGBZED-NSXVPDJBSA-J Marvin 26.1 7 2026-09-22 +CPD-20869 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20869 InChI InChI=1S/C59H86N11O15P.CN.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-2;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20869 InChIKey VHJOYZLTPLJIFZ-NSXVPDJBSA-J Marvin 26.1 7 2026-09-22 +CPD-20870 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20870 InChI InChI=1S/C60H88N11O15P.CH3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);1H3;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20870 InChIKey RWYRVZXQISUXFP-TWJOIROISA-J Marvin 26.1 7 2026-09-22 +CPD-20871 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20871 InChI InChI=1S/C60H88N11O15P.CN.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-2;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20871 InChIKey IOTYVLQBMOQWFM-TWJOIROISA-J Marvin 26.1 7 2026-09-22 +CPD-20872 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20872 InChI InChI=1S/C58H84N16O14P.CH3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20872 InChIKey HOLPVAXPKZRZPN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-22 +CPD-20873 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20873 InChI InChI=1S/C59H86N16O14P.CH3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20873 InChIKey CRCUSYZBGNYWOU-ILVYBXTFSA-M Marvin 26.1 7 2026-09-22 +CPD-20874 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20874 InChI InChI=1S/C60H85N13O14P.CH3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);1H3;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20874 InChIKey ZKKRGSNTFFUNFP-GTPYGKMOSA-L Marvin 26.1 7 2026-09-22 +CPD-20875 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20875 InChI InChI=1S/C60H85N13O14P.CN.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-2;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20875 InChIKey WRDONXIDJGIKJX-GTPYGKMOSA-L Marvin 26.1 7 2026-09-22 +CPD-20876 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20876 InChI InChI=1S/C60H86N13O15P.CN.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-2;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20876 InChIKey XYDPGFKGPKMZPQ-CXCINMATSA-K Marvin 26.1 7 2026-09-22 +CPD-20877 SMILE [CH3].[Co++].COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20877 InChI InChI=1S/C61H87N13O15P.CH3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20877 InChIKey JTYYJZZGBHUHMS-STRHOJQKSA-L Marvin 26.1 7 2026-09-22 +CPD-20878 SMILE [Co++].[C]#N.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20878 InChI InChI=1S/C61H87N13O15P.CN.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-2;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20878 InChIKey WSIGRWVHZYNOKW-STRHOJQKSA-L Marvin 26.1 7 2026-09-22 +CPD-20879 SMILE [CH3].[Co++].COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20879 InChI InChI=1S/C62H89N13O15P.CH3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20879 InChIKey JUPNDSZDOQWJNF-WGSTWQSBSA-K Marvin 26.1 7 2026-09-22 +CPD-20880 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20880 InChI InChI=1S/C61H87N13O14P.CH3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20880 InChIKey RREWAHGIEXPUMP-CEHJMQLYSA-L Marvin 26.1 7 2026-09-22 +CPD-20881 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20881 InChI InChI=1S/C61H87N13O14P.CN.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-2;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20881 InChIKey FSXWWDHPUHUJDL-CEHJMQLYSA-L Marvin 26.1 7 2026-09-22 +CPD-20882 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20882 InChI InChI=1S/C57H82N16O14P.C10H12N5O3.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;4-,6-,7-,10-;/m11./s1 C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20882 InChIKey HQILSORYIVBSAY-ACTJQWGKSA-N Marvin 26.1 7 2026-09-22 +CPD-20883 SMILE [Co++].[C]#N.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20883 InChI InChI=1S/C57H82N16O14P.CN.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-2;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;;/m1../s1 C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20883 InChIKey OQJBFISQMPWKQK-NIVBTRTNSA-M Marvin 26.1 7 2026-09-22 +CPD-20884 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-22 +CPD-20884 InChI InChI=1S/C6H7N5S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H3,7,8,9,10,11) C6H7N5S 0 Marvin 26.1 7 2026-09-22 +CPD-20884 InChIKey FXGXEFXCWDTSQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20885 SMILE c1nc2cc3ccccc3cc2[nH]1 C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20885 InChI InChI=1S/C11H8N2/c1-2-4-9-6-11-10(12-7-13-11)5-8(9)3-1/h1-7H,(H,12,13) C11H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-20885 InChIKey USYCQABRSUEURP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20886 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC2(C)COC2)cc1 C26H31N4O5 1 Marvin 26.1 7 2026-09-22 +CPD-20886 InChI InChI=1S/C26H30N4O5/c1-26(16-33-17-26)15-29(2)12-18-4-8-21(9-5-18)34-22-13-30(14-22)25(31)24-28-27-23(35-24)19-6-10-20(32-3)11-7-19/h4-11,22H,12-17H2,1-3H3/p+1 C26H31N4O5 1 Marvin 26.1 7 2026-09-22 +CPD-20886 InChIKey QPXDFWVAPQNHHH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20887 SMILE COc1ccc(cc1)-c1nnc(o1)C(=O)N1CC(C1)Oc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C26H33N4O6 1 Marvin 26.1 7 2026-09-22 +CPD-20887 InChI InChI=1S/C26H32N4O6/c1-26(16-31,17-32)15-29(2)12-18-4-8-21(9-5-18)35-22-13-30(14-22)25(33)24-28-27-23(36-24)19-6-10-20(34-3)11-7-19/h4-11,22,31-32H,12-17H2,1-3H3/p+1 C26H33N4O6 1 Marvin 26.1 7 2026-09-22 +CPD-20887 InChIKey KTBZWSISTUSEHF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20888 SMILE CCCCCCCCCCCCCCCC[n+]1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-22 +CPD-20888 InChI InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-22 +CPD-20888 InChIKey NEUSVAOJNUQRTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20889 SMILE CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 C22H40NO 1 Marvin 26.1 7 2026-09-22 +CPD-20889 InChI InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1 C22H40NO 1 Marvin 26.1 7 2026-09-22 +CPD-20889 InChIKey YXUPZGKORWTXID-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20890 SMILE c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 C24H20P 1 Marvin 26.1 7 2026-09-22 +CPD-20890 InChI InChI=1S/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1 C24H20P 1 Marvin 26.1 7 2026-09-22 +CPD-20890 InChIKey USFPINLPPFWTJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20893 SMILE [O-]C(=O)CNC(=[OH+])C([O-])=O C4H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20893 InChI InChI=1S/C4H5NO5/c6-2(7)1-5-3(8)4(9)10/h1H2,(H,5,8)(H,6,7)(H,9,10)/p-1 C4H4NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-20893 InChIKey BIMZLRFONYSTPT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20894 SMILE CC1=CC(=[NH2+])c2ccccc2N1CCCCCCCCCCN1C(C)=CC(=[NH2+])c2ccccc12 C30H40N4 2 Marvin 26.1 7 2026-09-22 +CPD-20894 InChI InChI=1S/C30H38N4/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3/p+2 C30H40N4 2 Marvin 26.1 7 2026-09-22 +CPD-20894 InChIKey PCSWXVJAIHCTMO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-20896 SMILE Clc1ccc(NC(=[NH2+])NC(=[NH2+])NCCCCCCNC(=[NH2+])NC(=[NH2+])Nc2ccc(Cl)cc2)cc1 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-22 +CPD-20896 InChI InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)/p+4 C22H34Cl2N10 4 Marvin 26.1 7 2026-09-22 +CPD-20896 InChIKey GHXZTYHSJHQHIJ-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +CPD-20897 SMILE NC(=[NH2+])c1ccc(OCCCCCOc2ccc(cc2)C(N)=[NH2+])cc1 C19H26N4O2 2 Marvin 26.1 7 2026-09-22 +CPD-20897 InChI InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2 C19H26N4O2 2 Marvin 26.1 7 2026-09-22 +CPD-20897 InChIKey XDRYMKDFEDOLFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-20898 SMILE CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C([O-])=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2C)[C@H]2O[C@@](O)(CO)[C@H](C)C[C@@H]2C)[C@@H]1C C40H67O11 -1 Marvin 26.1 7 2026-09-22 +CPD-20898 InChI InChI=1S/C40H68O11/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34/h21-35,41,44H,11-20H2,1-10H3,(H,42,43)/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+/m0/s1 C40H67O11 -1 Marvin 26.1 7 2026-09-22 +CPD-20898 InChIKey DANUORFCFTYTSZ-SJSJOXFOSA-M Marvin 26.1 7 2026-09-22 +CPD-20899 SMILE CC(C)[C@H]1OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C([O-])[C@H](OC(=O)[C@@H](N=C([O-])[C@H](C)OC(=O)[C@H](N=C1[O-])C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C C54H84N6O18 -6 Marvin 26.1 7 2026-09-22 +CPD-20899 InChI InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/p-6/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 C54H84N6O18 -6 Marvin 26.1 7 2026-09-22 +CPD-20899 InChIKey FCFNRCROJUBPLU-DNDCDFAISA-H Marvin 26.1 7 2026-09-22 +CPD-209 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD-209 InChI InChI=1S/C34H55N7O24P2/c1-14(28(49)39-18(32(53)54)7-8-21(44)38-17(31(51)52)6-4-5-10-35)36-29(50)15(2)61-27-23(37-16(3)43)33(63-19(12-42)25(27)47)64-67(58,59)65-66(56,57)60-13-20-24(46)26(48)30(62-20)41-11-9-22(45)40-34(41)55/h9,11,14-15,17-20,23-27,30,33,42,46-48H,4-8,10,12-13,35H2,1-3H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H,40,45,55)/p-8/t14-,15+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,33+/m0/s1 C34H47N7O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD-209 InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-F Marvin 26.1 7 2026-09-22 +CPD-20900 SMILE CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 C21H38N 1 Marvin 26.1 7 2026-09-22 +CPD-20900 InChI InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 C21H38N 1 Marvin 26.1 7 2026-09-22 +CPD-20900 InChIKey CYDRXTMLKJDRQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20901 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20901 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 +CPD-20901 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20903 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-20903 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-20903 InChIKey XPXNVUGKNFNAEQ-JFYQDRLCSA-K Marvin 26.1 7 2026-09-22 +CPD-20904 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +CPD-20905 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR -1 Marvin 26.1 7 2026-09-22 +CPD-20906 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8R 1 Marvin 26.1 7 2026-09-22 +CPD-20907 SMILE [*].C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8R 0 Marvin 26.1 7 2026-09-22 +CPD-20908 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12R -4 Marvin 26.1 7 2026-09-22 +CPD-20909 SMILE [*].CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12R -5 Marvin 26.1 7 2026-09-22 +CPD-20910 SMILE C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C15H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-20910 InChI InChI=1S/C15H26O2/c1-9-7-11(16)12-13(2,3)8-14(4)6-5-10(9)15(12,14)17/h9-12,16-17H,5-8H2,1-4H3/t9-,10+,11+,12+,14+,15-/m1/s1 C15H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-20910 InChIKey XQNFHOWLZXWUQN-PIHSVORRSA-N Marvin 26.1 7 2026-09-22 +CPD-20911 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)C[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-20911 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13+,14+,16-,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-20911 InChIKey XXXJKEIUHBHWAC-VXZZJCSESA-N Marvin 26.1 7 2026-09-22 +CPD-20912 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CC[C@@H]1[C@@]23O C17H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-20912 InChI InChI=1S/C17H28O3/c1-10-8-13(20-11(2)18)14-15(3,4)9-16(5)7-6-12(10)17(14,16)19/h10,12-14,19H,6-9H2,1-5H3/t10-,12+,13+,14+,16+,17-/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-20912 InChIKey XGHOTUXLATYPBX-ZNSICBADSA-N Marvin 26.1 7 2026-09-22 +CPD-20913 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C[C@H](O)[C@@H]1[C@@]23O C17H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-20913 InChI InChI=1S/C17H28O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)7-11(19)13(9)17(14,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12+,13-,14+,16+,17-/m1/s1 C17H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-20913 InChIKey GSDZRFYWOYTOSY-ALNQPHHGSA-N Marvin 26.1 7 2026-09-22 +CPD-20914 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)[C@@H](O)[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20914 InChI InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20914 InChIKey XEUSNZUHUUORTO-SJSNFWCWSA-N Marvin 26.1 7 2026-09-22 +CPD-20915 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)CO[C@H](O)[C@@H]1[C@@]23O C17H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20915 InChI InChI=1S/C17H28O5/c1-9-6-11(22-10(2)18)13-15(3,4)7-16(5)8-21-14(19)12(9)17(13,16)20/h9,11-14,19-20H,6-8H2,1-5H3/t9-,11+,12-,13+,14+,16-,17-/m1/s1 C17H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-20915 InChIKey QUGYVDURDBEQRB-CJNHKLDISA-N Marvin 26.1 7 2026-09-22 +CPD-20917 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +CPD-20918 SMILE [*].[*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR2 0 Marvin 26.1 7 2026-09-22 +CPD-20920 SMILE Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1C([O-])=[NH+]c1ccccc1 C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20920 InChI InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) C13H7Cl4NO2 0 Marvin 26.1 7 2026-09-22 +CPD-20920 InChIKey BDOBMVIEWHZYDL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20921 SMILE CC(O)(CO)[C@H](O)[C@]12OCCC(=C)[C@](O)(N=C1[O-])C([O-])=[NH+]2 C12H17N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20921 InChI InChI=1S/C12H18N2O7/c1-6-3-4-21-12(7(16)10(2,19)5-15)9(18)13-11(6,20)8(17)14-12/h7,15-16,19-20H,1,3-5H2,2H3,(H,13,18)(H,14,17)/p-1/t7-,10-,11+,12-/m0/s1 C12H17N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-20921 InChIKey WOUDXEYYJPOSNE-VKZDFBPFSA-M Marvin 26.1 7 2026-09-22 +CPD-20922 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20922 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20922 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-22 +CPD-20923 SMILE C[C@H]1OC(O)[C@H](N)[C@@H](O)[C@@H]1[NH3+] C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20923 InChI InChI=1S/C6H14N2O3/c1-2-3(7)5(9)4(8)6(10)11-2/h2-6,9-10H,7-8H2,1H3/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20923 InChIKey LEJHBBPEPOZERQ-RSVSWTKNSA-O Marvin 26.1 7 2026-09-22 +CPD-20924 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@@H](N)C=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20924 InChI InChI=1S/C6H14N2O3/c1-3(10)5(8)6(11)4(7)2-9/h2-6,10-11H,7-8H2,1H3/p+1/t3-,4+,5-,6-/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-20924 InChIKey UOKKJQVOZSYEJM-JGWLITMVSA-O Marvin 26.1 7 2026-09-22 +CPD-20925 SMILE CC(CCO)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C55H92O 0 Marvin 26.1 7 2026-09-22 +CPD-20925 InChI InChI=1S/C55H92O/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-56/h23,25,27,29,31,33,35,37,39,41,55-56H,13-22,24,26,28,30,32,34,36,38,40,42-44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+ C55H92O 0 Marvin 26.1 7 2026-09-22 +CPD-20925 InChIKey BNAIICFZMLQZKW-CYAIWNQHSA-N Marvin 26.1 7 2026-09-22 +CPD-20926 SMILE COc1ccc(C[NH+](C)CC2(C)COC2)cc1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20926 InChI InChI=1S/C14H21NO2/c1-14(10-17-11-14)9-15(2)8-12-4-6-13(16-3)7-5-12/h4-7H,8-11H2,1-3H3/p+1 C14H22NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20926 InChIKey PHGMVEPLTMCGOB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20927 SMILE COc1ccc(C[NH+](C)CC(C)(CO)CO)cc1 C14H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20927 InChI InChI=1S/C14H23NO3/c1-14(10-16,11-17)9-15(2)8-12-4-6-13(18-3)7-5-12/h4-7,16-17H,8-11H2,1-3H3/p+1 C14H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-20927 InChIKey LGEIPBYULZCRGR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20928 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Cl)C(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD-20928 InChI InChI=1S/C9H15ClN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD-20928 InChIKey CWIPWSJBYPUOHM-RRKCRQDMSA-I Marvin 26.1 7 2026-09-22 +CPD-20929 SMILE C[C@@H]1C[C@H](OC(C)=O)[C@H]2C(C)(C)C[C@]3(C)C(=O)C[C@@H]1[C@@]23O C17H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-20929 InChI InChI=1S/C17H26O4/c1-9-6-12(21-10(2)18)14-15(3,4)8-16(5)13(19)7-11(9)17(14,16)20/h9,11-12,14,20H,6-8H2,1-5H3/t9-,11+,12+,14+,16-,17-/m1/s1 C17H26O4 0 Marvin 26.1 7 2026-09-22 +CPD-20929 InChIKey LMMLVOPKRPUORW-HHCBPKPFSA-N Marvin 26.1 7 2026-09-22 +CPD-20930 SMILE CC1=C(C=C)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20930 InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-4/b26-13+,27-14+ C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20930 InChIKey BPYKTIZUTYGOLE-BMNRKXRESA-J Marvin 26.1 7 2026-09-22 +CPD-20932 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C)c3CCC([O-])=O)c(CCC(=O)O[C@@H]3[C@@H](O)[C@H](O)O[C@@H]([C@H]3O)C([O-])=O)c2C)N=C1[O-] C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +CPD-20932 InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(49)43-27(20)14-25-18(5)23(10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(50)42-26/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-4/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1 C39H40N4O12 -4 Marvin 26.1 7 2026-09-22 +CPD-20932 InChIKey QLJNQGIWNAYLCS-BSQFLWIKSA-J Marvin 26.1 7 2026-09-22 +CPD-20933 SMILE CC1=C(C=C)C([O-])=N\C1=C/c1[nH]c(Cc2[nH]c(\C=C3/N=C([O-])C(C=C)=C3C)c(C)c2CCC([O-])=O)c(CCC([O-])=O)c1C C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20933 InChI InChI=1S/C33H36N4O6/c1-7-20-16(3)26(36-32(20)42)13-24-18(5)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)19(6)25(35-29)14-27-17(4)21(8-2)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20933 InChIKey OQNSGJHDCGJNHV-IFADSCNNSA-J Marvin 26.1 7 2026-09-22 +CPD-20934 SMILE CC1=C(C=C)\C(=C\c2[nH]c(Cc3[nH]c(\C=C4/N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)c(CCC([O-])=O)c2C)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20934 InChI InChI=1S/C33H36N4O6/c1-7-20-18(5)32(42)36-26(20)13-24-16(3)22(9-11-30(38)39)28(34-24)15-29-23(10-12-31(40)41)17(4)25(35-29)14-27-21(8-2)19(6)33(43)37-27/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,42)(H,37,43)(H,38,39)(H,40,41)/p-4/b26-13-,27-14- C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD-20934 InChIKey SJDJRWBCNPRKRW-IFADSCNNSA-J Marvin 26.1 7 2026-09-22 +CPD-20935 SMILE [O-]C(=O)C(=O)c1ccccc1C([O-])=O C9H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20935 InChI InChI=1S/C9H6O5/c10-7(9(13)14)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,11,12)(H,13,14)/p-2 C9H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-20935 InChIKey LFLOMAIEONDOLV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-20936 SMILE [O-]C(=O)c1cccc(C([O-])=O)c1C([O-])=O C9H3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20936 InChI InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)/p-3 C9H3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-20936 InChIKey UJMDYLWCYJJYMO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-20937 SMILE CCCCC(C(O)=O)C([O-])=O C7H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20937 InChI InChI=1S/C7H12O4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/p-1 C7H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20937 InChIKey MCRZWYDXIGCFKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20938 SMILE [N+]12=C3[C@H](C(C)(C)C1=CC1=[N+]4C([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)=C(C)C1=[N+]5[C@]([C@H]6[C@H](CC(N)=O)[C@]7(C)C(N6[Co-3]245([n+]2c4c(cc(C)c(C)c4)n([C@H]4O[C@H](CO)[C@@H](OP([O-])(O[C@H](C)CNC(CC7)=O)=O)[C@H]4O)c2)[*])=C3C)(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)CCC(N)=O C62H88CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +CPD-20939 SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6RS -1 Marvin 26.1 7 2026-09-22 +CPD-20940 SMILE Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1 C10H10N4O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20940 InChI InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14) C10H10N4O2S 0 Marvin 26.1 7 2026-09-22 +CPD-20940 InChIKey SEEPANYCNGTZFQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20942 SMILE OC(CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20942 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1 C4H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-20942 InChIKey XJFSDAQUZXSRMY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-20943 SMILE CC(=O)N1CC[C@H]1C([O-])=O C6H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20943 InChI InChI=1S/C6H9NO3/c1-4(8)7-3-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)/p-1/t5-/m0/s1 C6H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-20943 InChIKey KGMNLCHUEVFDHL-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-20944 SMILE CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccc(cc1)N(C)C C25H30N3 1 Marvin 26.1 7 2026-09-22 +CPD-20944 InChI InChI=1S/C25H30N3/c1-26(2)22-13-7-19(8-14-22)25(20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18H,1-6H3/q+1 C25H30N3 1 Marvin 26.1 7 2026-09-22 +CPD-20944 InChIKey LGLFFNDHMLKUMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20946 SMILE C[C@@H]1OC(O)[C@@H](O)[C@@]1(O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20946 InChI InChI=1S/C6H10O6/c1-2-6(11,5(9)10)3(7)4(8)12-2/h2-4,7-8,11H,1H3,(H,9,10)/p-1/t2-,3+,4?,6+/m0/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-20946 InChIKey PAIOZXJXGSOKFN-QTWVYPCYSA-M Marvin 26.1 7 2026-09-22 +CPD-20947 SMILE OC[C@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-20947 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-20947 InChIKey SDXWEZQDLHNYFR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-20948 SMILE OC[C@@H](O)C(O)(CO)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-20948 InChI InChI=1S/C5H12O5/c6-1-4(9)5(10,2-7)3-8/h4,6-10H,1-3H2/t4-/m1/s1 C5H12O5 0 Marvin 26.1 7 2026-09-22 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7 2026-09-22 +CPD-20953 InChI InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)/p+1/t12-,14-/m0/s1 C15H26N3O 1 Marvin 26.1 7 2026-09-22 +CPD-20953 InChIKey VOBHXZCDAVEXEY-JSGCOSHPSA-O Marvin 26.1 7 2026-09-22 +CPD-20954 SMILE CC([NH3+])Cc1ccc(O)cc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-20954 InChI InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-20954 InChIKey GIKNHHRFLCDOEU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-20955 SMILE CC([NH3+])[C@H](O)c1ccc(O)cc1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20955 InChI InChI=1S/C9H13NO2/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6,9,11-12H,10H2,1H3/p+1/t6?,9-/m0/s1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-20955 InChIKey JAYBQRKXEFDRER-HSOSERFQSA-O Marvin 26.1 7 2026-09-22 +CPD-20957 SMILE C[C@@H]([NH3+])[C@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-20957 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9+/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-20957 InChIKey DLNKOYKMWOXYQA-APPZFPTMSA-O Marvin 26.1 7 2026-09-22 +CPD-20958 SMILE CC(Cc1ccccc1)NO C9H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-20958 InChI InChI=1S/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3 C9H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-20958 InChIKey LPZRPPBVFGJUOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-20959 SMILE C\C(Cc1ccccc1)=N/O C9H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-20959 InChI InChI=1S/C9H11NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,11H,7H2,1H3/b10-8+ C9H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-20959 InChIKey AUYFJUMCPAMOKN-CSKARUKUSA-N Marvin 26.1 7 2026-09-22 +CPD-20960 SMILE C[NH2+][C@@H](C)Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-20960 InChI InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/p+1/t9-/m0/s1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-20960 InChIKey MYWUZJCMWCOHBA-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD-20964 SMILE CCCCCCCC(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H](CO)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H39O15 -1 Marvin 26.1 7 2026-09-22 +CPD-20964 InChI InChI=1S/C23H40O15/c1-2-3-4-5-6-7-14(25)34-9-12-15(26)17(28)19(30)22(37-12)35-10-13-16(27)18(29)20(31)23(38-13)36-11(8-24)21(32)33/h11-13,15-20,22-24,26-31H,2-10H2,1H3,(H,32,33)/p-1/t11-,12-,13-,15-,16-,17+,18+,19-,20-,22+,23+/m1/s1 C23H39O15 -1 Marvin 26.1 7 2026-09-22 +CPD-20964 InChIKey VGKUTDQBPZMQAK-KADMOUQGSA-M Marvin 26.1 7 2026-09-22 +CPD-20965 SMILE CC([O-])=N[C@H]1[C@H](Oc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O C14H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-20965 InChI InChI=1S/C14H19NO6/c1-8(17)15-11-13(19)12(18)10(7-16)21-14(11)20-9-5-3-2-4-6-9/h2-6,10-14,16,18-19H,7H2,1H3,(H,15,17)/p-1/t10-,11-,12-,13-,14-/m1/s1 C14H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-20965 InChIKey ZUJDLWWYFIZERS-DHGKCCLASA-M Marvin 26.1 7 2026-09-22 +CPD-20966 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-22 +CPD-20966 InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61+/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-22 +CPD-20966 InChIKey IGWCSVFNNDSUBK-IXBZAYAESA-M Marvin 26.1 7 2026-09-22 +CPD-20967 SMILE Cc1cc(O)ccc1CC#N C9H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-20967 InChI InChI=1S/C9H9NO/c1-7-6-9(11)3-2-8(7)4-5-10/h2-3,6,11H,4H2,1H3 C9H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-20967 InChIKey WTDOOXGOVBKHHV-UHFFFAOYSA-N Marvin 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InChI InChI=1S/C16H18N4O4/c1-10-14(16(22)20(23)7-6-11-8-17-9-18-11)19-15(24-10)12-4-2-3-5-13(12)21/h2-5,8-10,14,21,23H,6-7H2,1H3,(H,17,18)/t10-,14+/m1/s1 C16H18N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-21000 InChIKey VUWQVSPTFMKLPM-YGRLFVJLSA-N Marvin 26.1 7 2026-09-22 +CPD-21001 SMILE ONCCc1c[nH+]c[nH]1 C5H10N3O 1 Marvin 26.1 7 2026-09-22 +CPD-21001 InChI InChI=1S/C5H9N3O/c9-8-2-1-5-3-6-4-7-5/h3-4,8-9H,1-2H2,(H,6,7)/p+1 C5H10N3O 1 Marvin 26.1 7 2026-09-22 +CPD-21001 InChIKey RQLLCBPTFACWDH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21002 SMILE C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-21002 InChI InChI=1S/C16H18N4O5/c1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10/h2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23)/t9-,13-/m0/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-21002 InChIKey YQXURFXJBIFMOA-ZANVPECISA-N Marvin 26.1 7 2026-09-22 +CPD-21003 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)[C@@H](O)[C@H]1O C21H24N7O8P 0 Marvin 26.1 7 2026-09-22 +CPD-21003 InChI InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1 C21H24N7O8P 0 Marvin 26.1 7 2026-09-22 +CPD-21003 InChIKey IFQVDHDRFCKAAW-SQIXAUHQSA-N Marvin 26.1 7 2026-09-22 +CPD-21004 SMILE O\C(=C/c1ccc(O)cc1)C([O-])=O C9H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21004 InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/p-1/b8-5- C9H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21004 InChIKey GQYBCIHRWMPOOF-YVMONPNESA-M Marvin 26.1 7 2026-09-22 +CPD-21007 SMILE NC(=[NH2+])NCCC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=N[C@@H](CO)C([O-])=O C16H22N5O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21007 InChI InChI=1S/C16H23N5O7/c17-16(18)19-6-2-4-9(14(26)21-10(7-22)15(27)28)20-13(25)8-3-1-5-11(23)12(8)24/h1,3,5,9-10,22-24H,2,4,6-7H2,(H,20,25)(H,21,26)(H,27,28)(H4,17,18,19)/p-1/t9-,10-/m0/s1 C16H22N5O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21007 InChIKey LXNCWECCTQQXPQ-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-21008 SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C16H27N9O8P 1 Marvin 26.1 7 2026-09-22 +CPD-21008 InChI InChI=1S/C16H26N9O8P/c17-7(2-1-3-21-16(19)20)15(28)33-34(29,30)31-4-8-10(26)11(27)14(32-8)25-6-24-9-12(18)22-5-23-13(9)25/h5-8,10-11,14,26-27H,1-4,17H2,(H,29,30)(H2,18,22,23)(H4,19,20,21)/p+1/t7-,8+,10+,11+,14+/m0/s1 C16H27N9O8P 1 Marvin 26.1 7 2026-09-22 +CPD-21008 InChIKey AJYPLWAQPDERQG-TWBCTODHSA-O Marvin 26.1 7 2026-09-22 +CPD-21009 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H39N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21009 InChI InChI=1S/C28H44N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h8,10,19,43-45H,2-7,9,11-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5/b10-8+ C28H39N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21009 InChIKey GMUQSQFQFFQVEB-CSKARUKUSA-I Marvin 26.1 7 2026-09-22 +CPD-21010 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C28H41N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21010 InChI InChI=1S/C28H46N4O13/c1-2-3-4-5-6-7-8-10-22(35)31(45)16-9-14-29-20(33)17-27(43,25(39)40)18-21(34)30-15-12-19(24(37)38)32-23(36)11-13-28(32,44)26(41)42/h19,43-45H,2-18H2,1H3,(H,29,33)(H,30,34)(H,37,38)(H,39,40)(H,41,42)/p-5 C28H41N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21010 InChIKey YHZUHQIORUMYTL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD-21011 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H39N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21011 InChI InChI=1S/C23H42N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h17,35-36H,2-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3 C23H39N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21011 InChIKey GYXCPQLTRPJKSK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-21012 SMILE CCCCCCCCCC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H31N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21012 InChI InChI=1S/C19H34N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h28-29H,2-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3 C19H31N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21012 InChIKey FZEQQWTVPAXZBQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-21013 SMILE CCCCCCCCCC(=O)N(O)CCC[NH3+] C13H29N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21013 InChI InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h17H,2-12,14H2,1H3/p+1 C13H29N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21013 InChIKey GBUKOJBEYSUIQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21015 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(cc12)N1CC[NH2+]CC1 C16H18FN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-21015 InChI InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) C16H18FN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-21015 InChIKey OGJPXUAPXNRGGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21016 SMILE CCN1C=C(C([O-])=O)C(=O)c2cc(F)c(nc12)N1CC[NH2+]CC1 C15H17FN4O3 0 Marvin 26.1 7 2026-09-22 +CPD-21016 InChI InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23) C15H17FN4O3 0 Marvin 26.1 7 2026-09-22 +CPD-21016 InChIKey IDYZIJYBMGIQMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21017 SMILE CCCCCCC\C=C\C(=O)N(O)CCC[NH3+] C13H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21017 InChI InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-8-10-13(16)15(17)12-9-11-14/h8,10,17H,2-7,9,11-12,14H2,1H3/p+1/b10-8+ C13H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21017 InChIKey RXRUWPCTTOJXGQ-CSKARUKUSA-O Marvin 26.1 7 2026-09-22 +CPD-21018 SMILE CCCCCCC\C=C\C([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21018 InChI InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/p-1/b9-8+ C10H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21018 InChIKey WXBXVVIUZANZAU-CMDGGOBGSA-M Marvin 26.1 7 2026-09-22 +CPD-21019 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C19H29N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21019 InChI InChI=1S/C19H32N2O8/c1-2-3-4-5-6-7-8-10-16(23)21(29)12-9-11-20-15(22)13-19(28,18(26)27)14-17(24)25/h8,10,28-29H,2-7,9,11-14H2,1H3,(H,20,22)(H,24,25)(H,26,27)/p-3/b10-8+ C19H29N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21019 InChIKey SUSNSJBESYKACR-CSKARUKUSA-K Marvin 26.1 7 2026-09-22 +CPD-21020 SMILE CCCCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCC([NH3+])C([O-])=O)C([O-])=O C23H37N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21020 InChI InChI=1S/C23H40N4O9/c1-2-3-4-5-6-7-8-10-20(30)27(36)14-9-12-25-18(28)15-23(35,22(33)34)16-19(29)26-13-11-17(24)21(31)32/h8,10,17,35-36H,2-7,9,11-16,24H2,1H3,(H,25,28)(H,26,29)(H,31,32)(H,33,34)/p-3/b10-8+ C23H37N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21020 InChIKey WDCFYLSTAYRITO-CSKARUKUSA-K Marvin 26.1 7 2026-09-22 +CPD-21021 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=NCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O C28H45N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21021 InChI InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/p-3/b15-11+,16-12+ C28H45N4O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21021 InChIKey ZYPXWYPUWAXTQR-JOBJLJCHSA-K Marvin 26.1 7 2026-09-22 +CPD-21022 SMILE Nc1ccc2cc3ccc(N)cc3[nH+]c2c1 C13H12N3 1 Marvin 26.1 7 2026-09-22 +CPD-21022 InChI InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2/p+1 C13H12N3 1 Marvin 26.1 7 2026-09-22 +CPD-21022 InChIKey WDVSHHCDHLJJJR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21024 SMILE C[C@H](N1C(=O)CCC1(O)C([O-])=O)C([O-])=NCCOC(=O)CC(O)(CC([O-])=O)C([O-])=O C16H18N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21024 InChI InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/p-4/t8-,15?,16?/m0/s1 C16H18N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21024 InChIKey IGQXNKDXMPSELX-NQONWWECSA-J Marvin 26.1 7 2026-09-22 +CPD-21025 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(C)nc12 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21025 InChI InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)/p-1 C12H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21025 InChIKey MHWLWQUZZRMNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21026 SMILE CCCCC\C=C\C(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C17H25N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21026 InChI InChI=1S/C17H28N2O8/c1-2-3-4-5-6-8-14(21)19(27)10-7-9-18-13(20)11-17(26,16(24)25)12-15(22)23/h6,8,26-27H,2-5,7,9-12H2,1H3,(H,18,20)(H,22,23)(H,24,25)/p-3/b8-6+ C17H25N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21026 InChIKey FAXNVUNFDWZLGO-SOFGYWHQSA-K Marvin 26.1 7 2026-09-22 +CPD-21027 SMILE CCCCC\C=C\C(=O)N(O)CCC[NH3+] C11H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21027 InChI InChI=1S/C11H22N2O2/c1-2-3-4-5-6-8-11(14)13(15)10-7-9-12/h6,8,15H,2-5,7,9-10,12H2,1H3/p+1/b8-6+ C11H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21027 InChIKey QPZGICDINGPRPW-SOFGYWHQSA-O Marvin 26.1 7 2026-09-22 +CPD-21028 SMILE CC(=O)N(O)CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21028 InChI InChI=1S/C11H18N2O8/c1-7(14)13(21)4-2-3-12-8(15)5-11(20,10(18)19)6-9(16)17/h20-21H,2-6H2,1H3,(H,12,15)(H,16,17)(H,18,19)/p-3 C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21028 InChIKey IEYMXLHSYZXXQF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-21029 SMILE Nc1ccc(cc1)S(=O)(=O)[N-]c1ccc(Cl)nn1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-22 +CPD-21029 InChI InChI=1S/C10H8ClN4O2S/c11-9-5-6-10(14-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2/q-1 C10H8ClN4O2S -1 Marvin 26.1 7 2026-09-22 +CPD-21029 InChIKey LUOZYWWASQSXMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21030 SMILE Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 C12H14N4O2S 0 Marvin 26.1 7 2026-09-22 +CPD-21030 InChI InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16) C12H14N4O2S 0 Marvin 26.1 7 2026-09-22 +CPD-21030 InChIKey ASWVTGNCAZCNNR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21032 SMILE Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-22 +CPD-21032 InChI InChI=1S/C10H10N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3/q-1 C10H10N3O3S -1 Marvin 26.1 7 2026-09-22 +CPD-21032 InChIKey XTOMFSYHZUMKTG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21033 SMILE COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 C11H12N4O3S 0 Marvin 26.1 7 2026-09-22 +CPD-21033 InChI InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15) C11H12N4O3S 0 Marvin 26.1 7 2026-09-22 +CPD-21033 InChIKey WMPXPUYPYQKQCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21035 SMILE CCCCCCCCCCCCCC(O)CC([O-])=NCC([O-])=O C18H33NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-21035 InChI InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/p-2 C18H33NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-21035 InChIKey MZUHHHSFDVDBCZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21036 SMILE CCCCCCCCCCCCCC(O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21036 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21036 InChIKey DEHLMTDDPWDRDR-QTFKDKGUSA-I Marvin 26.1 7 2026-09-22 +CPD-21037 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-22 +CPD-21037 InChI InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H48O 0 Marvin 26.1 7 2026-09-22 +CPD-21037 InChIKey QYIXCDOBOSTCEI-NWKZBHTNSA-N Marvin 26.1 7 2026-09-22 +CPD-21039 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H55N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21039 InChI InChI=1S/C36H60N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h13-14,21-22,27-28,51-53H,3-12,15-20,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b21-13+,22-14+/t27-,28-,36?/m0/s1 C36H55N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21039 InChIKey DZQMGSXAKUPXFS-APDVADQVSA-I Marvin 26.1 7 2026-09-22 +CPD-21040 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C36H57N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21040 InChI InChI=1S/C36H62N4O13/c1-3-5-7-9-10-12-14-22-32(44)40(53)24-18-16-20-28(34(47)48)38-30(42)26-36(51,35(49)50)25-29(41)37-27(33(45)46)19-15-17-23-39(52)31(43)21-13-11-8-6-4-2/h14,22,27-28,51-53H,3-13,15-21,23-26H2,1-2H3,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b22-14+/t27-,28-,36?/m0/s1 C36H57N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21040 InChIKey KZEACDXUQDXNBD-DSWUTSPRSA-I Marvin 26.1 7 2026-09-22 +CPD-21041 SMILE CCCCCCC\C=C\C(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\CCCCCCC)C([O-])=O)C([O-])=O)C([O-])=O C38H59N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21041 InChI InChI=1S/C38H64N4O13/c1-3-5-7-9-11-13-15-23-33(45)41(54)25-19-17-21-29(35(47)48)39-31(43)27-38(53,37(51)52)28-32(44)40-30(36(49)50)22-18-20-26-42(55)34(46)24-16-14-12-10-8-6-4-2/h15-16,23-24,29-30,53-55H,3-14,17-22,25-28H2,1-2H3,(H,39,43)(H,40,44)(H,47,48)(H,49,50)(H,51,52)/p-5/b23-15+,24-16+/t29-,30-/m0/s1 C38H59N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21041 InChIKey SRZOJZLJGIZIGR-FMUJFSSXSA-I Marvin 26.1 7 2026-09-22 +CPD-21042 SMILE ON(CCCC[C@H](N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O)C([O-])=O)C(=O)\C=C\c1ccccc1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21042 InChI InChI=1S/C36H44N4O13/c41-29(37-27(33(45)46)15-7-9-21-39(52)31(43)19-17-25-11-3-1-4-12-25)23-36(51,35(49)50)24-30(42)38-28(34(47)48)16-8-10-22-40(53)32(44)20-18-26-13-5-2-6-14-26/h1-6,11-14,17-20,27-28,51-53H,7-10,15-16,21-24H2,(H,37,41)(H,38,42)(H,45,46)(H,47,48)(H,49,50)/p-5/b19-17+,20-18+/t27-,28-/m0/s1 C36H39N4O13 -5 Marvin 26.1 7 2026-09-22 +CPD-21042 InChIKey NJZHNIXLUZOOST-KIPNRVANSA-I Marvin 26.1 7 2026-09-22 +CPD-21043 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C([O-])=O)C([O-])=O C37H42N4O13 -4 Marvin 26.1 7 2026-09-22 +CPD-21043 InChI InChI=1S/C37H46N4O13/c1-54-35(48)29(17-9-11-23-41(53)33(45)21-19-27-14-6-3-7-15-27)39-31(43)25-37(51,36(49)50)24-30(42)38-28(34(46)47)16-8-10-22-40(52)32(44)20-18-26-12-4-2-5-13-26/h2-7,12-15,18-21,28-29,51-53H,8-11,16-17,22-25H2,1H3,(H,38,42)(H,39,43)(H,46,47)(H,49,50)/p-4/b20-18+,21-19+/t28-,29-,37?/m0/s1 C37H42N4O13 -4 Marvin 26.1 7 2026-09-22 +CPD-21043 InChIKey MSIKUOJWOBZEKW-UYXGXLLSSA-J Marvin 26.1 7 2026-09-22 +CPD-21044 SMILE COC(=O)[C@H](CCCCN(O)C(=O)\C=C\c1ccccc1)N=C([O-])CC(O)(CC([O-])=N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)OC)C([O-])=O C38H45N4O13 -3 Marvin 26.1 7 2026-09-22 +CPD-21044 InChI InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/p-3/b21-19+,22-20+/t29-,30-/m0/s1 C38H45N4O13 -3 Marvin 26.1 7 2026-09-22 +CPD-21044 InChIKey PLSKKAXSAYSCJS-HTPZWQEUSA-K Marvin 26.1 7 2026-09-22 +CPD-21045 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1S([O-])(=O)=O)C([O-])=O)c1ccc(O)c(O)c1 C34H48N6O14S -2 Marvin 26.1 7 2026-09-22 +CPD-21045 InChI InChI=1S/C34H50N6O14S/c41-24-9-7-22(19-26(24)43)31(47)39-17-5-13-35-11-1-3-15-37-27(44)20-34(51,33(49)50)21-28(45)38-16-4-2-12-36-14-6-18-40-32(48)23-8-10-25(42)29(46)30(23)55(52,53)54/h7-10,19,35-36,41-43,46,51H,1-6,11-18,20-21H2,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,49,50)(H,52,53,54)/p-2 C34H48N6O14S -2 Marvin 26.1 7 2026-09-22 +CPD-21045 InChIKey QBIVVKGXMPVSSY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21047 SMILE [NH3+][C@H](CCCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21047 InChI InChI=1S/C11H18N2O8/c12-6(9(17)18)2-1-3-13-7(14)4-11(21,10(19)20)5-8(15)16/h6,21H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,11+/m1/s1 C11H15N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21047 InChIKey FFFKYGCGRTUBJH-KBUNVGBDSA-K Marvin 26.1 7 2026-09-22 +CPD-21050 SMILE N\C(\C=C/C([O-])=O)=C\C(=O)C([O-])=O C7H5NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-21050 InChI InChI=1S/C7H7NO5/c8-4(1-2-6(10)11)3-5(9)7(12)13/h1-3H,8H2,(H,10,11)(H,12,13)/p-2/b2-1-,4-3+ C7H5NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-21050 InChIKey SGUXCHHLXDUUHD-BXTBVDPRSA-L Marvin 26.1 7 2026-09-22 +CPD-21052 SMILE Oc1ccc(NNc2ccc(cc2)[N+]([O-])=O)cc1C([O-])=O C13H10N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21052 InChI InChI=1S/C13H11N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14-15,17H,(H,18,19)/p-1 C13H10N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21052 InChIKey JMZOPOZTLOZBSW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21053 SMILE Nc1ccc2cc(ccc2c1)S([O-])(=O)=O C10H8NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-21053 InChI InChI=1S/C10H9NO3S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6H,11H2,(H,12,13,14)/p-1 C10H8NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-21053 InChIKey SEMRCUIXRUXGJX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21054 SMILE CC([O-])=[NH+]c1ccc(O)c(c1)C([O-])=O C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21054 InChI InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-8(12)7(4-6)9(13)14/h2-4,12H,1H3,(H,10,11)(H,13,14)/p-1 C9H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21054 InChIKey GEFDRROBUCULOD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21055 SMILE Oc1ccnc([S-])[nH+]1 C4H4N2OS 0 Marvin 26.1 7 2026-09-22 +CPD-21055 InChI InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2OS 0 Marvin 26.1 7 2026-09-22 +CPD-21055 InChIKey ZEMGGZBWXRYJHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21056 SMILE CN1N=CN=C2C(=O)N(C)C(=O)N=C12 C7H7N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21056 InChI InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3 C7H7N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21056 InChIKey SLGRAIAQIAUZAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21057 SMILE CN1N=C(C)N=C2C(=O)N(C)C(=O)N=C12 C8H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21057 InChI InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3 C8H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21057 InChIKey CPXHNWKHOFNPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21058 SMILE CN1C2N=NC=NC2C(=O)N(C)C1=O C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21058 InChI InChI=1S/C7H9N5O2/c1-11-5-4(8-3-9-10-5)6(13)12(2)7(11)14/h3-5H,1-2H3 C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21058 InChIKey FDHIQBGBHOFNJJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21060 SMILE CN1NC=[NH+]C2=C1N=C([O-])N(C)C2=O C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21060 InChI InChI=1S/C7H9N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3,(H,8,9)(H,10,14) C7H9N5O2 0 Marvin 26.1 7 2026-09-22 +CPD-21060 InChIKey ATLZZDAJBFURAI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21061 SMILE C\N=C(/[O-])\N=C1\N(C)NC=NC1=O C6H8N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21061 InChI InChI=1S/C6H9N5O2/c1-7-6(13)10-4-5(12)8-3-9-11(4)2/h3H,1-2H3,(H,7,13)(H,8,9,12)/p-1/b10-4+ C6H8N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21061 InChIKey RZZHQBHPEGCVIV-ONNFQVAWSA-M Marvin 26.1 7 2026-09-22 +CPD-21062 SMILE CN1C([O-])=Nc2nncnc2C1=O C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21062 InChI InChI=1S/C6H5N5O2/c1-11-5(12)3-4(9-6(11)13)10-8-2-7-3/h2H,1H3,(H,9,10,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21062 InChIKey ZLLAXLPOOMLVRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21063 SMILE Oc1nc([O-])c2ncnnc2n1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21063 InChI InChI=1S/C5H3N5O2/c11-4-2-3(8-5(12)9-4)10-7-1-6-2/h1H,(H2,8,9,10,11,12)/p-1 C5H2N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21063 InChIKey IDJLTUNWTSUIHO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21066 SMILE CO[C@H](C\C=C/C=C/CC\C=C\C[C@H](C)\C=C\C(\CC([O-])=O)=C/C([O-])=O)C(\C)=C/C=C(\C)C([O-])=O C28H35O7 -3 Marvin 26.1 7 2026-09-22 +CPD-21066 InChI InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/p-3/b8-6+,11-9+,12-10-,18-15+,22-16-,23-17+,24-19+/t21-,25+/m0/s1 C28H35O7 -3 Marvin 26.1 7 2026-09-22 +CPD-21066 InChIKey SHCXABJSXUACKU-WUTQZGRKSA-K Marvin 26.1 7 2026-09-22 +CPD-21067 SMILE CN1N=CN=C2C([O-])=NC(=O)N=C12 C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21067 InChI InChI=1S/C6H5N5O2/c1-11-4-3(7-2-8-11)5(12)10-6(13)9-4/h2H,1H3,(H,10,12,13)/p-1 C6H4N5O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21067 InChIKey NBHLZDGUWANCEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21068 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21068 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21068 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21070 SMILE C[n+]1c2cc(N)ccc2cc2ccc(N)cc12 C14H14N3 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C8H17NO3S/c1-5(3-10)6(2)13-4-7(9)8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t5?,6?,7-/m0/s1 C8H17NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21119 InChIKey LAIIJHAXDJYLBE-AHXFUIDQSA-N Marvin 26.1 7 2026-09-22 +CPD-21120 SMILE CCC(CCO)SC[C@H]([NH3+])C([O-])=O C8H17NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21120 InChI InChI=1S/C8H17NO3S/c1-2-6(3-4-10)13-5-7(9)8(11)12/h6-7,10H,2-5,9H2,1H3,(H,11,12)/t6?,7-/m0/s1 C8H17NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21120 InChIKey DAWUNVINPBLNRY-MLWJPKLSSA-N Marvin 26.1 7 2026-09-22 +CPD-21121 SMILE CC(O)CC(C)(C)SC[C@H]([NH3+])C([O-])=O C9H19NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21121 InChI InChI=1S/C9H19NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h6-7,11H,4-5,10H2,1-3H3,(H,12,13)/t6?,7-/m0/s1 C9H19NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21121 InChIKey WQUSMKBSRKEEOG-MLWJPKLSSA-N Marvin 26.1 7 2026-09-22 +CPD-21122 SMILE CC(=O)CC(C)(C)SC[C@H]([NH3+])C([O-])=O C9H17NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21122 InChI InChI=1S/C9H17NO3S/c1-6(11)4-9(2,3)14-5-7(10)8(12)13/h7H,4-5,10H2,1-3H3,(H,12,13)/t7-/m0/s1 C9H17NO3S 0 Marvin 26.1 7 2026-09-22 +CPD-21122 InChIKey FFVZTBGUYKMMCC-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-21124 SMILE [NH3+][C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H9N3O6S 0 Marvin 26.1 7 2026-09-22 +CPD-21124 InChI InChI=1S/C9H9N3O6S/c10-6(9(13)14)4-19-8-2-1-5(11(15)16)3-7(8)12(17)18/h1-3,6H,4,10H2,(H,13,14)/t6-/m0/s1 C9H9N3O6S 0 Marvin 26.1 7 2026-09-22 +CPD-21124 InChIKey QGTPCMCCGCVZQY-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD-21125 SMILE [NH3+][C@@H](CSc1ccccc1)C([O-])=O C9H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-21125 InChI InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 C9H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-21125 InChIKey XYUBQWNJDIAEES-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-21126 SMILE [NH3+][C@@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-21126 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-21126 InChIKey GHBAYRBVXCRIHT-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-21128 SMILE SCc1ccccc1 C7H8S 0 Marvin 26.1 7 2026-09-22 +CPD-21128 InChI InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 C7H8S 0 Marvin 26.1 7 2026-09-22 +CPD-21128 InChIKey UENWRTRMUIOCKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21129 SMILE CCCS C3H8S 0 Marvin 26.1 7 2026-09-22 +CPD-21129 InChI InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 C3H8S 0 Marvin 26.1 7 2026-09-22 +CPD-21129 InChIKey SUVIGLJNEAMWEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21130 SMILE CC(O)CC(C)(C)SC[C@H]([NH3+])C([O-])=NCC([O-])=O C11H21N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21130 InChI InChI=1S/C11H22N2O4S/c1-7(14)4-11(2,3)18-6-8(12)10(17)13-5-9(15)16/h7-8,14H,4-6,12H2,1-3H3,(H,13,17)(H,15,16)/p-1/t7?,8-/m0/s1 C11H21N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21130 InChIKey CSMMXTQTGGNYRG-MQWKRIRWSA-M Marvin 26.1 7 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InChI=1S/C25H29N9O8/c1-34(11-13-10-28-21-19(29-13)20(26)32-25(27)33-21)14-4-2-12(3-5-14)22(38)31-16(24(41)42)6-8-17(35)30-15(23(39)40)7-9-18(36)37/h2-5,10,15-16H,6-9,11H2,1H3,(H,30,35)(H,31,38)(H,36,37)(H,39,40)(H,41,42)(H4,26,27,28,32,33)/p-3/t15-,16-/m0/s1 C25H26N9O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21138 InChIKey PIHMDTSRKDVWKE-HOTGVXAUSA-K Marvin 26.1 7 2026-09-22 +CPD-21139 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C30H31N10O11 -5 Marvin 26.1 7 2026-09-22 +CPD-21139 InChI InChI=1S/C30H36N10O11/c1-40(13-15-12-33-25-23(34-15)24(31)38-30(32)39-25)16-4-2-14(3-5-16)26(45)37-19(29(50)51)7-10-21(42)35-17(27(46)47)6-9-20(41)36-18(28(48)49)8-11-22(43)44/h2-5,12,17-19H,6-11,13H2,1H3,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H4,31,32,33,38,39)/p-5/t17-,18-,19-/m0/s1 C30H31N10O11 -5 Marvin 26.1 7 2026-09-22 +CPD-21139 InChIKey SBFRVUOTZGQNGW-FHWLQOOXSA-I Marvin 26.1 7 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InChI=1S/C40H50N12O17/c1-52(17-19-16-43-33-31(44-19)32(41)50-40(42)51-33)20-4-2-18(3-5-20)34(59)49-25(39(68)69)9-14-29(56)47-23(37(64)65)7-12-27(54)45-21(35(60)61)6-11-26(53)46-22(36(62)63)8-13-28(55)48-24(38(66)67)10-15-30(57)58/h2-5,16,21-25H,6-15,17H2,1H3,(H,45,54)(H,46,53)(H,47,56)(H,48,55)(H,49,59)(H,57,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H4,41,42,43,50,51)/p-9/t21-,22-,23-,24-,25-/m0/s1 C40H41N12O17 -9 Marvin 26.1 7 2026-09-22 +CPD-21141 InChIKey SZLWAWGNNSPTLK-KEOOTSPTSA-E Marvin 26.1 7 2026-09-22 +CPD-21142 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])N3CCN(C3=O)S(C)(=O)=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-21142 InChI InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/p-3/t12-,13-,14+,17-/m1/s1 C21H22N5O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-21142 InChIKey YPBATNHYBCGSSN-VWPFQQQWSA-K Marvin 26.1 7 2026-09-22 +CPD-21145 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH+]=C([O-])N3CC[NH+]=C3[O-])c3ccccc3)C(=O)N2[C@H]1C([O-])=O C20H21N5O6S -2 Marvin 26.1 7 2026-09-22 +CPD-21145 InChI InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/p-2/t11-,12-,13+,16-/m1/s1 C20H21N5O6S -2 Marvin 26.1 7 2026-09-22 +CPD-21145 InChIKey JTWOMNBEOCYFNV-NFFDBFGFSA-L Marvin 26.1 7 2026-09-22 +CPD-21147 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-22 +CPD-21147 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)19-12-21-29(6)20-11-18-26(3)15-8-9-16-27(4)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,21-12+,22-13+,26-15+,27-16+,28-19+,29-20+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-22 +CPD-21147 InChIKey AQXFMDSHWVVBIM-DCLDNXSWSA-N Marvin 26.1 7 2026-09-22 +CPD-21148 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=O C27H36O 0 Marvin 26.1 7 2026-09-22 +CPD-21148 InChI InChI=1S/C27H36O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,10-15,17-22H,9,16H2,1-6H3/b8-7+,17-10+,20-11+,21-12+,24-14+,25-15+,26-18+,27-19+ C27H36O 0 Marvin 26.1 7 2026-09-22 +CPD-21148 InChIKey IVMLONFHZYZDNZ-XILPBBIVSA-N Marvin 26.1 7 2026-09-22 +CPD-21149 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)C=O C25H34O 0 Marvin 26.1 7 2026-09-22 +CPD-21149 InChI InChI=1S/C25H34O/c1-21(2)12-9-15-23(4)17-11-19-24(5)18-10-16-22(3)13-7-8-14-25(6)20-26/h7-8,10-14,16-20H,9,15H2,1-6H3/b8-7+,16-10+,19-11+,22-13+,23-17+,24-18+,25-14+ C25H34O 0 Marvin 26.1 7 2026-09-22 +CPD-21149 InChIKey CTKROHWZDNWNMY-MSWJQUEKSA-N Marvin 26.1 7 2026-09-22 +CPD-21150 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-21150 InChI InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+ C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-21150 InChIKey LQAJUQDHCUNJJY-OVWFGJEDSA-N Marvin 26.1 7 2026-09-22 +CPD-21154 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C20H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-21154 InChI InChI=1S/C20H24O2/c1-17(11-7-13-19(3)15-21)9-5-6-10-18(2)12-8-14-20(4)16-22/h5-16H,1-4H3/b6-5+,11-7+,12-8+,17-9+,18-10+,19-13+,20-14+ C20H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-21154 InChIKey YHCIKUXPWFLCFN-QHUUTLAPSA-N Marvin 26.1 7 2026-09-22 +CPD-21155 SMILE C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C22H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-21155 InChI InChI=1S/C22H26O2/c1-19(12-7-13-21(3)16-9-17-23)10-5-6-11-20(2)14-8-15-22(4)18-24/h5-18H,1-4H3/b6-5+,12-7+,14-8+,16-9+,19-10+,20-11+,21-13+,22-15+ C22H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-21155 InChIKey HADDAGQXXLLFSE-VOSMWNACSA-N Marvin 26.1 7 2026-09-22 +CPD-21156 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=O C15H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-21156 InChI InChI=1S/C15H18O2/c1-13(9-6-10-15(3)12-17)7-4-5-8-14(2)11-16/h4-12H,1-3H3/b5-4+,9-6+,13-7+,14-8+,15-10+ C15H18O2 0 Marvin 26.1 7 2026-09-22 +CPD-21156 InChIKey SMBNPLHCLLYLPU-LWDLGRCGSA-N Marvin 26.1 7 2026-09-22 +CPD-21157 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O C17H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21157 InChI InChI=1S/C17H20O2/c1-15(8-4-5-9-17(3)14-19)10-6-11-16(2)12-7-13-18/h4-14H,1-3H3/b5-4+,10-6+,12-7+,15-8+,16-11+,17-9+ C17H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21157 InChIKey KPNPQLPDRUIOIR-ANYQJBHKSA-N Marvin 26.1 7 2026-09-22 +CPD-21158 SMILE C\C(\C=C\C=C(/C)\C=C\C=O)=C/C=O C12H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21158 InChI InChI=1S/C12H14O2/c1-11(7-4-9-13)5-3-6-12(2)8-10-14/h3-10H,1-2H3/b6-3+,7-4+,11-5+,12-8+ C12H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21158 InChIKey LGFFCPZQMLXZTF-UJLQCQQBSA-N Marvin 26.1 7 2026-09-22 +CPD-21159 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-21159 InChI InChI=1S/C15H22O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+ C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-21159 InChIKey XXDVGEYVTWJVBB-KYPPLYASSA-N Marvin 26.1 7 2026-09-22 +CPD-21160 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=C(C)C2=O C20H24N5O8S -3 Marvin 26.1 7 2026-09-22 +CPD-21160 InChI InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)19(31)25(24)18(9)30)8-34-7-13(17(29)22-6-16(27)28)23-15(26)5-4-12(21)20(32)33/h12-13H,4-8,21H2,1-3H3,(H,22,29)(H,23,26)(H,27,28)(H,32,33)/p-3/t12-,13-/m0/s1 C20H24N5O8S -3 Marvin 26.1 7 2026-09-22 +CPD-21160 InChIKey KPJNKLWIESQKCG-STQMWFEESA-K Marvin 26.1 7 2026-09-22 +CPD-21161 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C17H20N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-21161 InChI InChI=1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-3/t12-,13-/m0/s1 C17H20N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-21161 InChIKey XYJWEQWNNKNSFU-STQMWFEESA-K Marvin 26.1 7 2026-09-22 +CPD-21162 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C17H19N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-21162 InChI InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t12-,13-/m0/s1 C17H19N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-21162 InChIKey OAWORKDPTSAMBZ-STQMWFEESA-K Marvin 26.1 7 2026-09-22 +CPD-21163 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccc(cc1)-c1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C23H24N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-21163 InChI InChI=1S/C23H27N3O6S/c24-18(23(31)32)10-11-20(27)26-19(22(30)25-12-21(28)29)14-33-13-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18-19H,10-14,24H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/p-3/t18-,19-/m0/s1 C23H24N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD-21163 InChIKey QWWOQYNQIWYAGB-OALUTQOASA-K Marvin 26.1 7 2026-09-22 +CPD-21164 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)=C(C)C2=O C18H22N4O7S -2 Marvin 26.1 7 2026-09-22 +CPD-21164 InChI InChI=1S/C18H24N4O7S/c1-8-10(3)21-13(9(2)16(25)22(21)15(8)24)7-30-6-12(18(28)29)20-14(23)5-4-11(19)17(26)27/h11-12H,4-7,19H2,1-3H3,(H,20,23)(H,26,27)(H,28,29)/p-2/t11-,12-/m0/s1 C18H22N4O7S -2 Marvin 26.1 7 2026-09-22 +CPD-21164 InChIKey GDOCADMPVSPYIX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-21165 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCc1ccccc1)C([O-])=O)C([O-])=O C15H18N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-21165 InChI InChI=1S/C15H20N2O5S/c16-11(14(19)20)6-7-13(18)17-12(15(21)22)9-23-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,16H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t11-,12-/m0/s1 C15H18N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-21165 InChIKey DFOHPWOFJIEXJX-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-21166 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=NCC([O-])=O)=C(C)C2=O C15H19N4O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21166 InChI InChI=1S/C15H20N4O5S/c1-7-9(3)18-11(8(2)15(24)19(18)14(7)23)6-25-5-10(16)13(22)17-4-12(20)21/h10H,4-6,16H2,1-3H3,(H,17,22)(H,20,21)/p-1/t10-/m0/s1 C15H19N4O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21166 InChIKey NVOVNYVIASUGKA-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-21167 SMILE CC1=C(C)C(=O)N2N1C(CCl)=C(C)C2=O C10H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21167 InChI InChI=1S/C10H11ClN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21167 InChIKey SUIPVTCEECPFIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21168 SMILE Clc1cc(Cl)nc(n1)-c1ccccc1 C10H6Cl2N2 0 Marvin 26.1 7 2026-09-22 +CPD-21168 InChI InChI=1S/C10H6Cl2N2/c11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-6H C10H6Cl2N2 0 Marvin 26.1 7 2026-09-22 +CPD-21168 InChIKey NRFQZTCQAYEXEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21169 SMILE [NH3+][C@@H](CSc1cc(Cl)nc(n1)-c1ccccc1)C([O-])=O C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-21169 InChI InChI=1S/C13H12ClN3O2S/c14-10-6-11(20-7-9(15)13(18)19)17-12(16-10)8-4-2-1-3-5-8/h1-6,9H,7,15H2,(H,18,19)/t9-/m0/s1 C13H12ClN3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-21169 InChIKey LUJYEBNGNGLDOW-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-21170 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=NCC([O-])=O C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-22 +CPD-21170 InChI InChI=1S/C15H18N4O3S2/c16-11(14(22)18-7-13(20)21)8-24-15(23)19-6-9-5-17-12-4-2-1-3-10(9)12/h1-5,11,17H,6-8,16H2,(H,18,22)(H,19,23)(H,20,21)/p-2/t11-/m0/s1 C15H16N4O3S2 -2 Marvin 26.1 7 2026-09-22 +CPD-21170 InChIKey KDRXPYYNVCSBGR-NSHDSACASA-L Marvin 26.1 7 2026-09-22 +CPD-21171 SMILE [NH3+][C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21171 InChI InChI=1S/C13H15N3O2S2/c14-10(12(17)18)7-20-13(19)16-6-8-5-15-11-4-2-1-3-9(8)11/h1-5,10,15H,6-7,14H2,(H,16,19)(H,17,18)/p-1/t10-/m0/s1 C13H14N3O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21171 InChIKey WYPFKKHHBKZRFG-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-21172 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC([S-])=NCc1c[nH]c2ccccc12)C([O-])=O)C([O-])=O C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-22 +CPD-21172 InChI InChI=1S/C18H22N4O5S2/c19-12(16(24)25)5-6-15(23)22-14(17(26)27)9-29-18(28)21-8-10-7-20-13-4-2-1-3-11(10)13/h1-4,7,12,14,20H,5-6,8-9,19H2,(H,21,28)(H,22,23)(H,24,25)(H,26,27)/p-3/t12-,14-/m0/s1 C18H19N4O5S2 -3 Marvin 26.1 7 2026-09-22 +CPD-21172 InChIKey GZOFCUCPYZIBSD-JSGCOSHPSA-K Marvin 26.1 7 2026-09-22 +CPD-21173 SMILE SC([S-])=NCc1c[nH]c2ccccc12 C10H9N2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21173 InChI InChI=1S/C10H10N2S2/c13-10(14)12-6-7-5-11-9-4-2-1-3-8(7)9/h1-5,11H,6H2,(H2,12,13,14)/p-1 C10H9N2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21173 InChIKey BRFHLEGABAOFLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21174 SMILE OC[C@H]1O[C@@H](Oc2cccc3[nH]cc([NH+]=C[O-])c23)[C@H](O)[C@@H](O)[C@@H]1O C15H18N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-21174 InChI InChI=1S/C15H18N2O7/c18-5-10-12(20)13(21)14(22)15(24-10)23-9-3-1-2-7-11(9)8(4-16-7)17-6-19/h1-4,6,10,12-16,18,20-22H,5H2,(H,17,19)/t10-,12-,13+,14-,15-/m1/s1 C15H18N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-21174 InChIKey BHRTYNWMRMHZNF-TVKJYDDYSA-N Marvin 26.1 7 2026-09-22 +CPD-21175 SMILE Oc1cccc2[nH]cc([NH+]=C[O-])c12 C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21175 InChI InChI=1S/C9H8N2O2/c12-5-11-7-4-10-6-2-1-3-8(13)9(6)7/h1-5,10,13H,(H,11,12) C9H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21175 InChIKey ZIQPYQIZHTXYQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21176 SMILE CC1=C(C)C(=O)N2N1C(CSC[C@H]([NH3+])C([O-])=O)=C(C)C2=O C13H17N3O4S 0 Marvin 26.1 7 2026-09-22 +CPD-21176 InChI InChI=1S/C13H17N3O4S/c1-6-8(3)15-10(5-21-4-9(14)13(19)20)7(2)12(18)16(15)11(6)17/h9H,4-5,14H2,1-3H3,(H,19,20)/t9-/m0/s1 C13H17N3O4S 0 Marvin 26.1 7 2026-09-22 +CPD-21176 InChIKey NMURTHXSOSFFBJ-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-21177 SMILE CSc1cc(Cl)nc(n1)-c1ccccc1 C11H9ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-21177 InChI InChI=1S/C11H9ClN2S/c1-15-10-7-9(12)13-11(14-10)8-5-3-2-4-6-8/h2-7H,1H3 C11H9ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-21177 InChIKey JEMFUXQHRAOPEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21178 SMILE [S-]c1cc(Cl)nc([nH+]1)-c1ccccc1 C10H7ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-21178 InChI InChI=1S/C10H7ClN2S/c11-8-6-9(14)13-10(12-8)7-4-2-1-3-5-7/h1-6H,(H,12,13,14) C10H7ClN2S 0 Marvin 26.1 7 2026-09-22 +CPD-21178 InChIKey JXMXPKLVNXOVAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21179 SMILE [NH3+][C@@H](CS\C(Cc1ccc(O)cc1)=N/O)C([O-])=O C11H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-21179 InChI InChI=1S/C11H14N2O4S/c12-9(11(15)16)6-18-10(13-17)5-7-1-3-8(14)4-2-7/h1-4,9,14,17H,5-6,12H2,(H,15,16)/b13-10-/t9-/m0/s1 C11H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-21179 InChIKey ACNQSIOMZUBKCK-FWSONLODSA-N Marvin 26.1 7 2026-09-22 +CPD-21181 SMILE COc1cc(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21181 InChI InChI=1S/C31H46N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4,6,12,15-16,20,24-26,30,39,42-43H,5,7-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21181 InChIKey JUUQGRDBWMTHDA-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-21183 SMILE C\C(C=O)=C/C=O C5H6O2 0 Marvin 26.1 7 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InChI=1S/CH3.Hg/h1H3;/q;+1 CH3Hg 1 Marvin 26.1 7 2026-09-22 +CPD-21193 InChIKey DBUXSCUEGJMZAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21194 SMILE [CH3].[Hg+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-22 +CPD-21194 InChI InChI=1S/C10H17N3O6S.CH3.Hg/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1H3;/q;;+1/p-3/t5-,6-;;/m0../s1 C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-22 +CPD-21194 InChIKey GHPLIWIVVQUFQJ-USPAICOZSA-K Marvin 26.1 7 2026-09-22 +CPD-21195 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=NCC([O-])=O C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-21195 InChI InChI=1S/C5H10N2O3S.CH3.Hg/c6-3(2-11)5(10)7-1-4(8)9;;/h3,11H,1-2,6H2,(H,7,10)(H,8,9);1H3;/q;;+1/p-1/t3-;;/m0../s1 C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-21195 InChIKey FQFCCDWYSODBFN-QTNFYWBSSA-M Marvin 26.1 7 2026-09-22 +CPD-21196 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=O C4H10HgNO2S 1 Marvin 26.1 7 2026-09-22 +CPD-21196 InChI InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/t2-;;/m0../s1 C4H10HgNO2S 1 Marvin 26.1 7 2026-09-22 +CPD-21196 InChIKey OMYFBIZVJYGJJA-JIZZDEOASA-N Marvin 26.1 7 2026-09-22 +CPD-21199 SMILE CCCC(C)(CCO)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C17H28N3O7S -3 Marvin 26.1 7 2026-09-22 +CPD-21199 InChI InChI=1S/C17H31N3O7S/c1-3-6-17(2,7-8-21)28-10-12(15(25)19-9-14(23)24)20-13(22)5-4-11(18)16(26)27/h11-12,21H,3-10,18H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-3/t11-,12-,17?/m0/s1 C17H28N3O7S -3 Marvin 26.1 7 2026-09-22 +CPD-21199 InChIKey NJNGQWPDGNWCCL-FAGLKTCQSA-K Marvin 26.1 7 2026-09-22 +CPD-212 SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC1=NC2=C(NC1)NC(=[NH2+])N=C2[O-])C=O)C([O-])=O C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-212 InChI InChI=1S/C20H21N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,13H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,22,25,26,32)/p-2/t13-/m0/s1 C20H19N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-212 InChIKey UXFQDXABPXWSTK-ZDUSSCGKSA-L Marvin 26.1 7 2026-09-22 +CPD-21200 SMILE [NH3]~[Pt+2](~[NH3])([OH])[Cl] H7ClN2OPt 2 Marvin 26.1 7 2026-09-22 +CPD-21201 SMILE [NH3+][C@@H](CSCc1ccc(cc1)[N+]([O-])=O)C([O-])=NCC([O-])=O C12H14N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21201 InChI InChI=1S/C12H15N3O5S/c13-10(12(18)14-5-11(16)17)7-21-6-8-1-3-9(4-2-8)15(19)20/h1-4,10H,5-7,13H2,(H,14,18)(H,16,17)/p-1/t10-/m0/s1 C12H14N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21201 InChIKey VGLAKOFUCVFYSO-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-21202 SMILE CSC[C@H]([NH3+])C([O-])=NCC([O-])=O C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-21202 InChI InChI=1S/C6H12N2O3S/c1-12-3-4(7)6(11)8-2-5(9)10/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10)/p-1/t4-/m0/s1 C6H11N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-21202 InChIKey IBYGDPFBVGZMRY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-21203 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=O C18H28O 0 Marvin 26.1 7 2026-09-22 +CPD-21203 InChI InChI=1S/C18H28O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h8-9,11,13-14H,6-7,10,12H2,1-5H3/b14-8+,16-11+,17-13+ C18H28O 0 Marvin 26.1 7 2026-09-22 +CPD-21203 InChIKey HGFAGNRYCRACAH-WWESEOGYSA-N Marvin 26.1 7 2026-09-22 +CPD-21205 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=O C22H30O 0 Marvin 26.1 7 2026-09-22 +CPD-21205 InChI InChI=1S/C22H30O/c1-19(2)11-8-13-21(4)15-10-17-22(5)16-9-14-20(3)12-6-7-18-23/h6-7,9-12,14-18H,8,13H2,1-5H3/b7-6+,14-9+,17-10-,20-12+,21-15+,22-16- C22H30O 0 Marvin 26.1 7 2026-09-22 +CPD-21205 InChIKey GIKHYDJRGRLGLM-QJFBVCMHSA-N Marvin 26.1 7 2026-09-22 +CPD-21206 SMILE CC(C)=CCC\C(C)=C\C=C/C(/C)=C\C=C\C(C)=O C18H26O 0 Marvin 26.1 7 2026-09-22 +CPD-21206 InChI InChI=1S/C18H26O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h7-9,11-14H,6,10H2,1-5H3/b12-7-,14-8+,16-11+,17-13- C18H26O 0 Marvin 26.1 7 2026-09-22 +CPD-21206 InChIKey WLMRDJQKYYVAJT-RTKOAZCFSA-N Marvin 26.1 7 2026-09-22 +CPD-21209 SMILE [O-]C(=O)C(Br)Cc1ccc(cc1)[N+]([O-])=O C9H7BrNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21209 InChI InChI=1S/C9H8BrNO4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5H2,(H,12,13)/p-1 C9H7BrNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21209 InChIKey UOMCKHFTGNAYBX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21210 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cc1ccc(cc1)[N+]([O-])=O)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C19H20N4O10S -4 Marvin 26.1 7 2026-09-22 +CPD-21210 InChI InChI=1S/C19H24N4O10S/c20-12(18(28)29)5-6-15(24)22-13(17(27)21-8-16(25)26)9-34-14(19(30)31)7-10-1-3-11(4-2-10)23(32)33/h1-4,12-14H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31)/p-4/t12-,13-,14?/m0/s1 C19H20N4O10S -4 Marvin 26.1 7 2026-09-22 +CPD-21210 InChIKey TUKINTUYICBBAJ-RFHHWMCGSA-J Marvin 26.1 7 2026-09-22 +CPD-21212 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(Cl)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-21212 InChI InChI=1S/C12H18ClN3O8S/c13-9(12(23)24)25-4-6(10(20)15-3-8(18)19)16-7(17)2-1-5(14)11(21)22/h5-6,9H,1-4,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24)/p-4/t5-,6-,9?/m0/s1 C12H14ClN3O8S -4 Marvin 26.1 7 2026-09-22 +CPD-21212 InChIKey QSJWCVDVLJSMFK-NCYRLESRSA-J Marvin 26.1 7 2026-09-22 +CPD-21213 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CCC=O C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-21213 InChI InChI=1S/C27H42O/c1-23(2)13-9-16-26(5)18-11-20-27(6)19-10-17-24(3)14-7-8-15-25(4)21-12-22-28/h7-8,13-15,18-19,22H,9-12,16-17,20-21H2,1-6H3/b8-7+,24-14+,25-15+,26-18+,27-19+ C27H42O 0 Marvin 26.1 7 2026-09-22 +CPD-21213 InChIKey JZRHHVHPLJFQMO-LUMJXMTQSA-N Marvin 26.1 7 2026-09-22 +CPD-21214 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=O C27H40O 0 Marvin 26.1 7 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2026-09-22 +CPD-21311 InChIKey RPXZMNAKSDAWRS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-22 +CPD-21312 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H38O3 0 Marvin 26.1 7 2026-09-22 +CPD-21312 InChI InChI=1S/C31H38O3/c1-22(11-8-12-23(2)14-10-16-25(4)21-32)13-9-15-24(3)19-20-27-26(5)30(33)28-17-6-7-18-29(28)31(27)34/h6-7,12-13,16-19,21H,8-11,14-15,20H2,1-5H3/b22-13+,23-12+,24-19+,25-16+ C31H38O3 0 Marvin 26.1 7 2026-09-22 +CPD-21312 InChIKey KCXDJKXJUPBWBS-PUTDXGHDSA-N Marvin 26.1 7 2026-09-22 +CPD-21313 SMILE C\C(CC\C=C(/C)CC\C=C(/C)C([O-])=O)=C/CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21313 InChI InChI=1S/C31H38O4/c1-21(11-8-12-22(2)15-10-16-24(4)31(34)35)13-9-14-23(3)19-20-26-25(5)29(32)27-17-6-7-18-28(27)30(26)33/h6-7,12-13,16-19H,8-11,14-15,20H2,1-5H3,(H,34,35)/p-1/b21-13+,22-12+,23-19+,24-16+ C31H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21313 InChIKey UYLKJIDCJOUGLL-ZGAULBRSSA-M Marvin 26.1 7 2026-09-22 +CPD-21314 SMILE OCCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21314 InChI InChI=1S/C20H32O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,21H,2,5,8,11,13-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10- C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21314 InChIKey NNDIXBJHNLFJJP-DTLRTWKJSA-M Marvin 26.1 7 2026-09-22 +CPD-21315 SMILE C\C(CCC([O-])=O)=C/CC1=C(C)C(=O)c2ccccc2C1=O C18H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21315 InChI InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/p-1/b11-7+ C18H17O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21315 InChIKey BCNIZSHMXASUGF-YRNVUSSQSA-M Marvin 26.1 7 2026-09-22 +CPD-21316 SMILE CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C([O-])=O C16H15O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21316 InChI InChI=1S/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)/p-1 C16H15O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21316 InChIKey ALLYVKRLOHDVKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21317 SMILE CC(CCC1=C(C)C(=O)c2ccccc2C1=O)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C22H23O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21317 InChI InChI=1S/C22H24O10/c1-9(21(30)32-22-18(27)16(25)17(26)19(31-22)20(28)29)7-8-11-10(2)14(23)12-5-3-4-6-13(12)15(11)24/h3-6,9,16-19,22,25-27H,7-8H2,1-2H3,(H,28,29)/p-1/t9?,16-,17-,18+,19-,22-/m0/s1 C22H23O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21317 InChIKey QKPANEQTJKPSMD-MFSPACQBSA-M Marvin 26.1 7 2026-09-22 +CPD-21318 SMILE C\C(CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)=C/CC1=C(C)C(=O)c2ccccc2C1=O C24H25O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21318 InChI InChI=1S/C24H26O10/c1-11(7-9-13-12(2)17(26)14-5-3-4-6-15(14)18(13)27)8-10-16(25)33-24-21(30)19(28)20(29)22(34-24)23(31)32/h3-7,19-22,24,28-30H,8-10H2,1-2H3,(H,31,32)/p-1/b11-7+/t19-,20-,21+,22-,24+/m0/s1 C24H25O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21318 InChIKey RBYLPTIJYJSFIM-BHKMITIOSA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C30H50O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h11,13,22,24-26,31-32H,9-10,12,14-19H2,1-8H3/b21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21322 InChIKey XXYQDXFKXSZMJO-AVCSPELISA-N Marvin 26.1 7 2026-09-22 +CPD-21323 SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)CCC2=C1[C@@H](O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21323 InChI InChI=1S/C30H48O2/c1-20(2)11-9-12-21(3)13-10-14-22(4)29(7)17-15-23-27(29)24(31)19-25-28(5,6)26(32)16-18-30(23,25)8/h10-11,13-14,22,24-26,31-32H,9,12,15-19H2,1-8H3/b14-10-,21-13+/t22-,24+,25+,26+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21323 InChIKey TTYIMJVEUGPLAQ-DNRHUSGGSA-N Marvin 26.1 7 2026-09-22 +CPD-21324 SMILE CC(=O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C19H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-21324 InChI InChI=1S/C19H32O2/c1-12(20)13-6-7-15-18(13,4)10-8-14-17(2,3)16(21)9-11-19(14,15)5/h13-16,21H,6-11H2,1-5H3/t13-,14-,15-,16-,18-,19-/m0/s1 C19H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-21324 InChIKey XVVLVNIOQHUWFO-USOAJAOKSA-N Marvin 26.1 7 2026-09-22 +CPD-21325 SMILE C[C@@H]1CC\C([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21325 InChI InChI=1S/C30H50O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,21,27,29,32H,8-11,13,15,17-20,22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21325 InChIKey RIZXEQIPLKUODL-SHHKXEFASA-N Marvin 26.1 7 2026-09-22 +CPD-21326 SMILE C[C@@H]1CCC([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C C30H52O 0 Marvin 26.1 7 2026-09-22 +CPD-21326 InChI InChI=1S/C30H52O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,27,29,31H,9-12,14,16,18-22H2,1-8H3/b25-15+,26-17+/t27-,29-,30-/m1/s1 C30H52O 0 Marvin 26.1 7 2026-09-22 +CPD-21326 InChIKey AARUWLXSIZJQDK-OPEBEUCHSA-N Marvin 26.1 7 2026-09-22 +CPD-21327 SMILE C[C@@H]1CC\C([C@@H](CCCO)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(/C)CO C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-21327 InChI InChI=1S/C30H52O2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-20-30(7)27(6)18-19-28(26(5)22-32)29(30)17-11-21-31/h12,14,16,27,29,31-32H,8-11,13,15,17-22H2,1-7H3/b24-14+,25-16+,28-26-/t27-,29-,30-/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-21327 InChIKey FVJWHWQUXLNAGL-SHHKXEFASA-N Marvin 26.1 7 2026-09-22 +CPD-21330 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21330 InChI InChI=1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/p-1/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1 C36H57O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21330 InChIKey ZNFRITHWVZXJRK-YHFBEQRYSA-M Marvin 26.1 7 2026-09-22 +CPD-21331 SMILE CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C36H62O7 0 Marvin 26.1 7 2026-09-22 +CPD-21331 InChI InChI=1S/C36H62O7/c1-21(2)10-9-16-36(8,43-31-30(41)29(40)28(39)24(20-37)42-31)23-13-18-34(6)22(23)11-12-26-33(5)17-15-27(38)32(3,4)25(33)14-19-35(26,34)7/h10,22-31,37-41H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29+,30-,31+,33+,34-,35-,36+/m1/s1 C36H62O7 0 Marvin 26.1 7 2026-09-22 +CPD-21331 InChIKey JQOUYGJYNQSCQP-UZTNOJNJSA-N Marvin 26.1 7 2026-09-22 +CPD-21332 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C C30H54 0 Marvin 26.1 7 2026-09-22 +CPD-21332 InChI InChI=1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24-,25+,26-,28+,29-,30-/m1/s1 C30H54 0 Marvin 26.1 7 2026-09-22 +CPD-21332 InChIKey OORMXZNMRWBSTK-LGFJJATJSA-N Marvin 26.1 7 2026-09-22 +CPD-21333 SMILE C[C@@]1(CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1)C=O C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21333 InChI InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,19,21-24,32H,9-18H2,1-7H3/t21?,22?,23?,24-,26-,27+,28-,29+,30+/m0/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21333 InChIKey XORQOFPOXJLPPB-CQYSPVIFSA-N Marvin 26.1 7 2026-09-22 +CPD-21334 SMILE CN(C)c1ccc(NC(=[NH2+])C2CCCCC2)c2ccccc12 C19H26N3 1 Marvin 26.1 7 2026-09-22 +CPD-21334 InChI 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InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H74O 0 Marvin 26.1 7 2026-09-22 +CPD-21339 InChIKey AFPLNGZPBSKHHQ-MEGGAXOGSA-N Marvin 26.1 7 2026-09-22 +CPD-21340 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21340 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21340 InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-21365 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19-,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-21365 InChIKey ZVNHTKRAGCIGNI-BGHKGWIJSA-L Marvin 26.1 7 2026-09-22 +CPD-21366 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C80H149N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-21366 InChI InChI=1S/C80H153N2O19P/c1-5-9-13-17-21-25-29-32-36-40-43-47-51-55-64(84)59-69(86)82-74-78(100-72(89)60-65(85)56-52-48-44-39-35-28-24-20-16-12-8-4)76(91)68(99-80(74)101-102(93,94)95)63-96-79-73(77(92)75(90)67(62-83)98-79)81-70(87)61-66(57-53-49-45-41-37-33-30-26-22-18-14-10-6-2)97-71(88)58-54-50-46-42-38-34-31-27-23-19-15-11-7-3/h64-68,73-80,83-85,90-92H,5-63H2,1-4H3,(H,81,87)(H,82,86)(H2,93,94,95)/p-4/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-21366 InChIKey UKDXHWFTFBBRAD-HRSSPGROSA-J Marvin 26.1 7 2026-09-22 +CPD-21367 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC C82H153N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-21367 InChI InChI=1S/C82H157N2O19P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-66(86)61-71(88)84-76-80(102-74(91)62-67(87)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)78(93)70(101-82(76)103-104(95,96)97)65-98-81-75(79(94)77(92)69(64-85)100-81)83-72(89)63-68(59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)99-73(90)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h66-70,75-82,85-87,92-94H,5-65H2,1-4H3,(H,83,89)(H,84,88)(H2,95,96,97)/p-4/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H153N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-21367 InChIKey RVQRVNIMZWZPMY-SQFYQTHXSA-J Marvin 26.1 7 2026-09-22 +CPD-21368 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-21368 InChI InChI=1S/C92H174N2O25P2/c1-7-13-19-25-31-37-43-49-55-61-73(96)67-79(98)93-85-89(116-83(102)68-74(97)62-56-50-44-38-32-26-20-14-8-2)87(104)78(115-92(85)119-121(108,109)110)72-111-91-86(94-80(99)69-75(63-57-51-45-39-33-27-21-15-9-3)112-81(100)65-59-53-47-41-35-29-23-17-11-5)90(88(77(71-95)114-91)118-120(105,106)107)117-84(103)70-76(64-58-52-46-40-34-28-22-16-10-4)113-82(101)66-60-54-48-42-36-30-24-18-12-6/h73-78,85-92,95-97,104H,7-72H2,1-6H3,(H,93,98)(H,94,99)(H2,105,106,107)(H2,108,109,110)/p-6/t73-,74-,75-,76-,77-,78-,85-,86-,87-,88-,89-,90-,91-,92-/m1/s1 C92H168N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD-21368 InChIKey IUWAEZUWLFWHKU-JDEZGVNFSA-H Marvin 26.1 7 2026-09-22 +CPD-21370 SMILE CCCCCCCCCCC(=O)O[C@H](CCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCC)OC(=O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCC C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-22 +CPD-21370 InChI InChI=1S/C90H162N2O37P2/c1-7-13-19-25-31-33-39-45-51-67(98)118-61(49-43-37-29-23-17-11-5)55-65(96)91-71-81(122-69(100)53-59(94)47-41-35-27-21-15-9-3)73(102)64(121-88(71)127-131(115,116)129-90-79(108)75(104)77(106)84(125-90)86(111)112)58-117-87-72(92-66(97)56-62(50-44-38-30-24-18-12-6)119-68(99)52-46-40-34-32-26-20-14-8-2)82(123-70(101)54-60(95)48-42-36-28-22-16-10-4)80(63(57-93)120-87)126-130(113,114)128-89-78(107)74(103)76(105)83(124-89)85(109)110/h59-64,71-84,87-90,93-95,102-108H,7-58H2,1-6H3,(H,91,96)(H,92,97)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/p-6/t59-,60-,61-,62-,63-,64-,71-,72-,73-,74+,75+,76-,77-,78-,79-,80-,81-,82-,83+,84+,87-,88-,89-,90-/m1/s1 C90H156N2O37P2 -6 Marvin 26.1 7 2026-09-22 +CPD-21370 InChIKey JKMJGNBTSDOQNR-UFQVHSHHSA-H Marvin 26.1 7 2026-09-22 +CPD-21372 SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +CPD-21372 InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +CPD-21372 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-22 +CPD-21373 SMILE O[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 +CPD-21373 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6+ C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 +CPD-21373 InChIKey DOMHZVJNLCAZSA-QWBQGLJISA-N Marvin 26.1 7 2026-09-22 +CPD-21374 SMILE O.[W+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H46N20O27P4S4W -4 Marvin 26.1 7 2026-09-22 +CPD-21374 InChI InChI=1S/2C20H24N10O13P2S2.H2O.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);1H2;/q2*-2;;+4/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H46N20O27P4S4W -4 Marvin 26.1 7 2026-09-22 +CPD-21374 InChIKey CSYUZKNFHGWZAI-HWCCSRDCSA-J Marvin 26.1 7 2026-09-22 +CPD-21376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21376 InChI InChI=1S/C30H44N7O20P3S/c1-30(2,25(44)28(45)33-6-5-20(41)32-7-8-61-21(42)10-17(39)15-3-4-16(38)18(40)9-15)12-54-60(51,52)57-59(49,50)53-11-19-24(56-58(46,47)48)23(43)29(55-19)37-14-36-22-26(31)34-13-35-27(22)37/h3-4,9,13-14,17,19,23-25,29,38-40,43-44H,5-8,10-12H2,1-2H3,(H,32,41)(H,33,45)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-5/t17?,19-,23-,24-,25+,29-/m1/s1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21376 InChIKey PIDCKTUHAFJESG-YBHYYHSUSA-I Marvin 26.1 7 2026-09-22 +CPD-21378 SMILE Nc1c[nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C8H14N3O4 1 Marvin 26.1 7 2026-09-22 +CPD-21378 InChI InChI=1S/C8H13N3O4/c9-5-1-10-3-11(5)8-7(14)6(13)4(2-12)15-8/h1,3-4,6-8,12-14H,2,9H2/p+1/t4-,6-,7-,8-/m1/s1 C8H14N3O4 1 Marvin 26.1 7 2026-09-22 +CPD-21378 InChIKey NKYAAYKKNSYIIW-XVFCMESISA-O Marvin 26.1 7 2026-09-22 +CPD-21379 SMILE CC(C)(C)[NH2+]C[C@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +CPD-21379 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m0/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +CPD-21379 InChIKey BLJRIMJGRPQVNF-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +CPD-21380 SMILE CC(C)(C)[NH2+]C[C@@H](O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +CPD-21380 InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1/t10-/m1/s1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +CPD-21380 InChIKey BLJRIMJGRPQVNF-SNVBAGLBSA-O Marvin 26.1 7 2026-09-22 +CPD-21381 SMILE CCC(O)CC(=O)C([O-])=O C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21381 InChI InChI=1S/C6H10O4/c1-2-4(7)3-5(8)6(9)10/h4,7H,2-3H2,1H3,(H,9,10)/p-1 C6H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21381 InChIKey ALFQPWXBAWHVDP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21382 SMILE CC(O)CC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21382 InChI InChI=1S/C5H8O4/c1-3(6)2-4(7)5(8)9/h3,6H,2H2,1H3,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21382 InChIKey HFKQINMYQUXOCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21383 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-22 +CPD-21383 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3-,4+/m0/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-22 +CPD-21383 InChIKey BBDKIROTABXPPX-YVZJFKFKSA-L Marvin 26.1 7 2026-09-22 +CPD-21384 SMILE O[C@@H]1[C@@H](O)C(=O)O[C@@H]1COP([O-])([O-])=O C5H7O8P -2 Marvin 26.1 7 2026-09-22 +CPD-21384 InChI InChI=1S/C5H9O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-4,6-7H,1H2,(H2,9,10,11)/p-2/t2-,3+,4-/m1/s1 C5H7O8P -2 Marvin 26.1 7 2026-09-22 +CPD-21384 InChIKey BBDKIROTABXPPX-FLRLBIABSA-L Marvin 26.1 7 2026-09-22 +CPD-21385 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-22 +CPD-21385 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3+,4-/m1/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-22 +CPD-21385 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-22 +CPD-21386 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-22 +CPD-21386 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-22 +CPD-21386 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-22 +CPD-21388 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21388 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21388 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-22 +CPD-21389 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-21389 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-8(22)11(25)13(27)18(33-6)34-15-9(23)5(2-20)31-16(29)14(15)28/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-21389 InChIKey QNWHPAQNSLSGBO-JGSLXTDVSA-N Marvin 26.1 7 2026-09-22 +CPD-21390 SMILE OC[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-21390 InChI InChI=1S/C18H32O16/c19-1-4-7(21)10(24)12(26)17(32-4)30-3-6-9(23)15(14(28)16(29)31-6)34-18-13(27)11(25)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16?,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +CPD-21390 InChIKey KJZMZIMBDAXZCX-JGSLXTDVSA-N Marvin 26.1 7 2026-09-22 +CPD-21394 SMILE CN(C)C(=O)\N=N\C(=O)N(C)C C6H12N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-21394 InChI InChI=1S/C6H12N4O2/c1-9(2)5(11)7-8-6(12)10(3)4/h1-4H3/b8-7+ C6H12N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-21394 InChIKey VLSDXINSOMDCBK-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +CPD-21395 SMILE CCCC(=O)c1c(O)c(C[C@@]2(C)C(O)=C(C)C([O-])=C(C(=O)[C@H](C)CC)C2=O)c(O)c(C)c1OC C26H33O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21395 InChI InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/p-1/t12-,26+/m1/s1 C26H33O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21395 InChIKey NQGCBDWQKDAGTK-RYZVSIALSA-M Marvin 26.1 7 2026-09-22 +CPD-21396 SMILE CC(C)=CCc1c(O)ccc(C(=O)\C=C\c2ccc(O)cc2)c1O C20H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-21396 InChI InChI=1S/C20H20O4/c1-13(2)3-9-16-19(23)12-10-17(20(16)24)18(22)11-6-14-4-7-15(21)8-5-14/h3-8,10-12,21,23-24H,9H2,1-2H3/b11-6+ C20H20O4 0 Marvin 26.1 7 2026-09-22 +CPD-21396 InChIKey DUWPGRAKHMEPCM-IZZDOVSWSA-N Marvin 26.1 7 2026-09-22 +CPD-21397 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C29H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-21397 InChI InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 C29H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-21397 InChIKey FBSKJMQYURKNSU-ZLSOWSIRSA-N Marvin 26.1 7 2026-09-22 +CPD-21398 SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6PR2 -1 Marvin 26.1 7 2026-09-22 +CPD-214 SMILE [O-]C(=O)CN=C([O-])OCc1ccccc1 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-214 InChI InChI=1S/C10H11NO4/c12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)/p-2 C10H9NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-214 InChIKey CJUMAFVKTCBCJK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21400 SMILE C[C@@H]1C[C@H](O)C=C2CC[C@H](C[C@@]12C)C(C)=C C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-21400 InChI InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-21400 InChIKey GFNWRKNVTHDNPV-UXOAXIEHSA-N Marvin 26.1 7 2026-09-22 +CPD-21402 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21402 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)13(23)12(18-6-21)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12-,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21402 InChIKey QULUVRDLMBXPHO-GJSHGOAISA-J Marvin 26.1 7 2026-09-22 +CPD-21403 SMILE C\C(CO)=C/COP([O-])([O-])=O C5H9O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21403 InChI InChI=1S/C5H11O5P/c1-5(4-6)2-3-10-11(7,8)9/h2,6H,3-4H2,1H3,(H2,7,8,9)/p-2/b5-2+ C5H9O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21403 InChIKey BGLDNQQSMLYFSG-GORDUTHDSA-L Marvin 26.1 7 2026-09-22 +CPD-21404 SMILE C\C(CO)=C/CO C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-21404 InChI InChI=1S/C5H10O2/c1-5(4-7)2-3-6/h2,6-7H,3-4H2,1H3/b5-2+ C5H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-21404 InChIKey FLXLJBCLEUWWCG-GORDUTHDSA-N Marvin 26.1 7 2026-09-22 +CPD-21405 SMILE O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@@H]2O)C([O-])=O)[C@H](O)[C@H]1O C11H17O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21405 InChI InChI=1S/C11H18O11/c12-2-1-20-11(4(14)3(2)13)22-7-5(15)8(9(17)18)21-10(19)6(7)16/h2-8,10-16,19H,1H2,(H,17,18)/p-1/t2-,3+,4-,5-,6-,7+,8+,10?,11+/m1/s1 C11H17O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21405 InChIKey KHUHHRGROFQXMG-QQLIWMRESA-M Marvin 26.1 7 2026-09-22 +CPD-21406 SMILE CC(=O)N[C@H]1[C@H](O)O[C@H](COC2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H](O)[C@@H]1O C14H26N2O10R 1 Marvin 26.1 7 2026-09-22 +CPD-21407 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C22H39N3O15R 1 Marvin 26.1 7 2026-09-22 +CPD-21409 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C36H63N5O24R2 2 Marvin 26.1 7 2026-09-22 +CPD-21410 SMILE COC(=O)C1=C[C@H](O)[C@@H](O)C(O)O1 C7H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-21410 InChI InChI=1S/C7H10O6/c1-12-6(10)4-2-3(8)5(9)7(11)13-4/h2-3,5,7-9,11H,1H3/t3-,5+,7?/m0/s1 C7H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-21410 InChIKey KNJLRCXIQHOXIL-GRQBSOMGSA-N Marvin 26.1 7 2026-09-22 +CPD-21411 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21411 InChI InChI=1S/C32H50N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-18,21,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t16-,17+,18+,21-,23+,24+,25-,29+,32-/m0/s1 C32H45N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21411 InChIKey LWDSDRAPSKPQDI-NEIWHQIASA-I Marvin 26.1 7 2026-09-22 +CPD-21412 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CC[C@H]1O C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21412 InChI InChI=1S/C32H48N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,17-18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t17-,18-,23-,24-,25+,29-,32+/m1/s1 C32H43N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21412 InChIKey AHXWXHCFFOBYFE-ADSWQPCDSA-I Marvin 26.1 7 2026-09-22 +CPD-21413 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C2CCC(=O)[C@@]2(C)CCC1=O C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21413 InChI InChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t18-,23-,24-,25+,29-,32+/m1/s1 C32H41N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21413 InChIKey DSMYBMHDKFUSQW-MOQSZCTQSA-I Marvin 26.1 7 2026-09-22 +CPD-21414 SMILE C[C@@H]1CCC(=O)C(C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)=C1CCC([O-])=O C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21414 InChI InChI=1S/C32H48N7O20P3S/c1-16-4-6-18(40)22(17(16)5-7-21(42)43)31(47)63-11-10-34-20(41)8-9-35-29(46)26(45)32(2,3)13-56-62(53,54)59-61(51,52)55-12-19-25(58-60(48,49)50)24(44)30(57-19)39-15-38-23-27(33)36-14-37-28(23)39/h14-16,19,24-26,30,44-45H,4-13H2,1-3H3,(H,34,41)(H,35,46)(H,42,43)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-6/t16-,19-,24-,25-,26+,30-/m1/s1 C32H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21414 InChIKey YGPXJBGPTHBWOJ-FMCILZLBSA-H Marvin 26.1 7 2026-09-22 +CPD-21415 SMILE CC(CCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21415 InChI InChI=1S/C32H50N7O21P3S/c1-17(19(41)6-7-22(43)44)4-5-18(40)12-23(45)64-11-10-34-21(42)8-9-35-30(48)27(47)32(2,3)14-57-63(54,55)60-62(52,53)56-13-20-26(59-61(49,50)51)25(46)31(58-20)39-16-38-24-28(33)36-15-37-29(24)39/h15-17,20,25-27,31,46-47H,4-14H2,1-3H3,(H,34,42)(H,35,48)(H,43,44)(H,52,53)(H,54,55)(H2,33,36,37)(H2,49,50,51)/p-6/t17?,20-,25-,26-,27+,31-/m1/s1 C32H44N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21415 InChIKey AXSVBUFHIJJGAA-UKABSPJOSA-H Marvin 26.1 7 2026-09-22 +CPD-21416 SMILE CC(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21416 InChI InChI=1S/C30H48N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h14-16,18,23-25,29,43-44H,4-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/t16?,18-,23-,24-,25+,29-/m1/s1 C30H42N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21416 InChIKey OAGAGDFENNYUCN-VGNFRWPCSA-H Marvin 26.1 7 2026-09-22 +CPD-21417 SMILE CC(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21417 InChI InChI=1S/C30H46N7O20P3S/c1-16(17(38)5-6-20(40)41)4-7-21(42)61-11-10-32-19(39)8-9-33-28(45)25(44)30(2,3)13-54-60(51,52)57-59(49,50)53-12-18-24(56-58(46,47)48)23(43)29(55-18)37-15-36-22-26(31)34-14-35-27(22)37/h4,7,14-16,18,23-25,29,43-44H,5-6,8-13H2,1-3H3,(H,32,39)(H,33,45)(H,40,41)(H,49,50)(H,51,52)(H2,31,34,35)(H2,46,47,48)/p-6/b7-4+/t16?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21417 InChIKey DCIFHUBNGNDJPP-ZKOLKFIGSA-H Marvin 26.1 7 2026-09-22 +CPD-21418 SMILE CC([C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C(=O)CCC([O-])=O C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21418 InChI InChI=1S/C30H48N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,17-18,23-25,29,39,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,17-,18-,23-,24-,25+,29-/m1/s1 C30H42N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21418 InChIKey CPEILUREEUDSOR-AUUABZJMSA-H Marvin 26.1 7 2026-09-22 +CPD-21419 SMILE CC(C(=O)CCC([O-])=O)C(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21419 InChI InChI=1S/C30H46N7O21P3S/c1-15(16(38)4-5-20(41)42)17(39)10-21(43)62-9-8-32-19(40)6-7-33-28(46)25(45)30(2,3)12-55-61(52,53)58-60(50,51)54-11-18-24(57-59(47,48)49)23(44)29(56-18)37-14-36-22-26(31)34-13-35-27(22)37/h13-15,18,23-25,29,44-45H,4-12H2,1-3H3,(H,32,40)(H,33,46)(H,41,42)(H,50,51)(H,52,53)(H2,31,34,35)(H2,47,48,49)/p-6/t15?,18-,23-,24-,25+,29-/m1/s1 C30H40N7O21P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21419 InChIKey USDDTDFKJMYKJP-JAUFDTQDSA-H Marvin 26.1 7 2026-09-22 +CPD-21420 SMILE CC(C(=O)CCC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21420 InChI InChI=1S/C28H44N7O20P3S/c1-14(15(36)4-5-18(38)39)27(43)59-9-8-30-17(37)6-7-31-25(42)22(41)28(2,3)11-52-58(49,50)55-57(47,48)51-10-16-21(54-56(44,45)46)20(40)26(53-16)35-13-34-19-23(29)32-12-33-24(19)35/h12-14,16,20-22,26,40-41H,4-11H2,1-3H3,(H,30,37)(H,31,42)(H,38,39)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-6/t14?,16-,20-,21-,22+,26-/m1/s1 C28H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-21420 InChIKey UWOOJOPCLUWMNB-UPARZHAISA-H Marvin 26.1 7 2026-09-22 +CPD-21421 SMILE CC(CCC([O-])=O)C(=O)CCC([O-])=O C9H12O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21421 InChI InChI=1S/C9H14O5/c1-6(2-4-8(11)12)7(10)3-5-9(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)/p-2 C9H12O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21421 InChIKey YLFNYESJYNTRNR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21422 SMILE C[C@@H]1CC(=O)CC(C)(C)C1=O C9H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21422 InChI InChI=1S/C9H14O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6H,4-5H2,1-3H3/t6-/m1/s1 C9H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21422 InChIKey HVHHZSFNAYSPSA-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +CPD-21423 SMILE C[C@@H]1C[C@@H](O)CC(C)(C)C1=O C9H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-21423 InChI InChI=1S/C9H16O2/c1-6-4-7(10)5-9(2,3)8(6)11/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-21423 InChIKey CSPVUHYZUZZRGF-RNFRBKRXSA-N Marvin 26.1 7 2026-09-22 +CPD-21424 SMILE CC(O)CC(C)(C)O C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21424 InChI InChI=1S/C6H14O2/c1-5(7)4-6(2,3)8/h5,7-8H,4H2,1-3H3 C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-21424 InChIKey SVTBMSDMJJWYQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21425 SMILE CCCCCCCCCCCCCCCCCC(=O)OP([O-])([O-])=O C18H35O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21425 InChI InChI=1S/C18H37O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h2-17H2,1H3,(H2,20,21,22)/p-2 C18H35O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21425 InChIKey MAMGRWPRCADEJL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21426 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OP([O-])([O-])=O C18H33O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21426 InChI InChI=1S/C18H35O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23-24(20,21)22/h9-10H,2-8,11-17H2,1H3,(H2,20,21,22)/p-2/b10-9- C18H33O5P -2 Marvin 26.1 7 2026-09-22 +CPD-21426 InChIKey VHHMNNRGNQWMKU-KTKRTIGZSA-L Marvin 26.1 7 2026-09-22 +CPD-21427 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@H]1O C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-21427 InChI InChI=1S/C20H26N10O13P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)11(31)7(41-19)1-40-45(37,38)43-14-8(2-39-44(34,35)36)42-20(13(14)33)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/p-2/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H24N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-21427 InChIKey GTUJJVSZIHQLHA-XPWFQUROSA-L Marvin 26.1 7 2026-09-22 +CPD-21428 SMILE CC([NH2+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21428 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10+/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21428 InChIKey WLNNYKMTYVPSDL-VYDKEIKOSA-M Marvin 26.1 7 2026-09-22 +CPD-21429 SMILE [NH3+][C@@H](CC[NH2+][C@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-21429 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8+/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-21429 InChIKey PQUPEWJRDBYFHU-JGVFFNPUSA-N Marvin 26.1 7 2026-09-22 +CPD-21431 SMILE [NH3+][C@@H](CN=C([O-])CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O C9H11N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21431 InChI InChI=1S/C9H14N2O8/c10-4(7(15)16)3-11-5(12)1-9(19,8(17)18)2-6(13)14/h4,19H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/p-3/t4-,9?/m0/s1 C9H11N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-21431 InChIKey RACKNMPLNJKJHK-HBSVBABPSA-K Marvin 26.1 7 2026-09-22 +CPD-21432 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=O)C([O-])=O C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-21432 InChI InChI=1S/C8H14N2O6/c9-1-2-10-5(11)3-8(16,7(14)15)4-6(12)13/h16H,1-4,9H2,(H,10,11)(H,12,13)(H,14,15)/p-2 C8H12N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-21432 InChIKey KQWWDTIPDRWKGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21433 SMILE [NH3+]CCN=C([O-])CC(O)(CC([O-])=NC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-21433 InChI InChI=1S/C11H20N4O7/c12-1-2-14-7(16)3-11(22,10(20)21)4-8(17)15-5-6(13)9(18)19/h6,22H,1-5,12-13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/p-2/t6-,11?/m0/s1 C11H18N4O7 -2 Marvin 26.1 7 2026-09-22 +CPD-21433 InChIKey GKMWYFDLBOVUPV-OCAOPBLFSA-L Marvin 26.1 7 2026-09-22 +CPD-21435 SMILE CC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21435 InChI InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/p-1/t7?,9-,10-/m0/s1 C13H19N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21435 InChIKey WLNNYKMTYVPSDL-IVNRZZHDSA-M Marvin 26.1 7 2026-09-22 +CPD-21436 SMILE [O-]C(=O)CCC([NH2+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O)C([O-])=O C15H20N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21436 InChI InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/p-2/t9?,10-,11-/m0/s1 C15H20N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21436 InChIKey RLSXUJSGKUUKFH-DVRYWGNFSA-L Marvin 26.1 7 2026-09-22 +CPD-21437 SMILE [NH3+][C@@H](CC[NH2+][C@@H](Cc1cnc[nH]1)C([O-])=O)C([O-])=O C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-21437 InChI InChI=1S/C10H16N4O4/c11-7(9(15)16)1-2-13-8(10(17)18)3-6-4-12-5-14-6/h4-5,7-8,13H,1-3,11H2,(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 C10H16N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-21437 InChIKey PQUPEWJRDBYFHU-YUMQZZPRSA-N Marvin 26.1 7 2026-09-22 +CPD-21438 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21438 InChI InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h19,21-24,27,31-32H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21438 InChIKey NLRBCQBDLKXHQX-OKTBDYBISA-N Marvin 26.1 7 2026-09-22 +CPD-21439 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21439 InChI InChI=1S/C30H48O2/c1-19(2)20(3)8-9-21(4)23-13-17-30(18-31)26-11-10-24-22(5)27(32)14-15-28(24,6)25(26)12-16-29(23,30)7/h18-19,21-24,27,32H,3,8-17H2,1-2,4-7H3/t21-,22+,23-,24+,27+,28+,29-,30-/m1/s1 C30H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21439 InChIKey JWTDVNSFHBUKTK-OKTBDYBISA-N Marvin 26.1 7 2026-09-22 +CPD-21440 SMILE N#C\C=C1/C=Nc2ccccc12 C10H6N2 0 Marvin 26.1 7 2026-09-22 +CPD-21440 InChI InChI=1S/C10H6N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-5,7H/b8-5+ C10H6N2 0 Marvin 26.1 7 2026-09-22 +CPD-21440 InChIKey POAVPLAOCHOOPK-VMPITWQZSA-N Marvin 26.1 7 2026-09-22 +CPD-21441 SMILE OC(C#N)c1c[nH]c2ccccc12 C10H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-21441 InChI InChI=1S/C10H8N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,10,12-13H C10H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-21441 InChIKey VGQUBGXRAQAKRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21443 SMILE C[NH2+]CCCCc1cccnc1 C10H17N2 1 Marvin 26.1 7 2026-09-22 +CPD-21443 InChI InChI=1S/C10H16N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h4,6,8-9,11H,2-3,5,7H2,1H3/p+1 C10H17N2 1 Marvin 26.1 7 2026-09-22 +CPD-21443 InChIKey UZEWTSSWPCYGLO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21444 SMILE C1CC(CC([NH2+]1)c1cccnc1)c1cccnc1 C15H18N3 1 Marvin 26.1 7 2026-09-22 +CPD-21444 InChI 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InChI=1S/C26H44O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,23-25,27,31-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,23-,24?,25-,26+/m0/s1 C26H43O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21448 InChIKey JGKQAKOVZJHZTF-DLMPBFDCSA-M Marvin 26.1 7 2026-09-22 +CPD-21449 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCC\C=C\CCC([O-])=O)[C@H](O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21449 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h4,6,13,17-21,24-27,31-32H,5,7-12,14-15H2,1-3H3,(H,28,29)/p-1/b6-4+,16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21449 InChIKey RJGJFSVDQPCELW-QVNNGOGKSA-M Marvin 26.1 7 2026-09-22 +CPD-21450 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21450 InChI InChI=1S/C17H28O6/c1-10(8-15(19)20)7-14-17(22)16(21)13(9-23-14)6-4-5-11(2)12(3)18/h4-5,8,11-14,16-18,21-22H,6-7,9H2,1-3H3,(H,19,20)/p-1/b5-4+,10-8+/t11-,12+,13+,14+,16-,17+/m1/s1 C17H27O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21450 InChIKey GETUJPIVDXUDFU-DZJUKACGSA-M Marvin 26.1 7 2026-09-22 +CPD-21452 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21452 InChI InChI=1S/C25H42O9/c1-16(18(3)26)10-9-11-19-15-34-25(24(32)23(19)31)22(30)17(2)14-21(29)33-13-8-6-4-5-7-12-20(27)28/h9-10,14,16,18-19,22-26,30-32H,4-8,11-13,15H2,1-3H3,(H,27,28)/p-1/b10-9+,17-14+/t16-,18+,19+,22-,23-,24-,25+/m1/s1 C25H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21452 InChIKey COOQCFXTNQYDDB-BCOZJEEWSA-M Marvin 26.1 7 2026-09-22 +CPD-21453 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C([O-])=O)[C@H](O)[C@@H]1O C17H27O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21453 InChI InChI=1S/C17H28O7/c1-8(5-14(19)20)4-12-16(22)15(21)11(7-23-12)6-13-17(24-13)9(2)10(3)18/h5,9-13,15-18,21-22H,4,6-7H2,1-3H3,(H,19,20)/p-1/b8-5+/t9-,10-,11-,12-,13?,15+,16-,17?/m0/s1 C17H27O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21453 InChIKey IUBMRJVNZLQSHU-YBDOKYOQSA-M Marvin 26.1 7 2026-09-22 +CPD-21454 SMILE C[C@H](O)[C@H](C)\C=C\C=C(\C)[C@@H](O)CC([O-])=O C12H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21454 InChI InChI=1S/C12H20O4/c1-8(10(3)13)5-4-6-9(2)11(14)7-12(15)16/h4-6,8,10-11,13-14H,7H2,1-3H3,(H,15,16)/p-1/b5-4+,9-6-/t8-,10+,11+/m1/s1 C12H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21454 InChIKey PHOAMEKMPAELJD-NEPIEDEQSA-M Marvin 26.1 7 2026-09-22 +CPD-21455 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@H]1OC(=O)C[C@@H]1O C14H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-21455 InChI InChI=1S/C14H24O5/c1-8(10(3)15)5-4-6-9(2)13(18)14-11(16)7-12(17)19-14/h4-5,8-11,13-16,18H,6-7H2,1-3H3/b5-4+/t8-,9-,10+,11+,13-,14+/m1/s1 C14H24O5 0 Marvin 26.1 7 2026-09-22 +CPD-21455 InChIKey AKVNYEYIRKXNJP-JZTXUPKOSA-N Marvin 26.1 7 2026-09-22 +CPD-21456 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H](C)C([O-])=O C10H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21456 InChI InChI=1S/C10H18O3/c1-7(9(3)11)5-4-6-8(2)10(12)13/h4-5,7-9,11H,6H2,1-3H3,(H,12,13)/p-1/b5-4+/t7-,8+,9+/m1/s1 C10H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21456 InChIKey QHHZGNNESYZNSV-HKMLNRKSSA-M Marvin 26.1 7 2026-09-22 +CPD-21457 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21457 InChI InChI=1S/C26H46O8/c1-17(14-24(31)33-12-10-8-6-5-7-9-11-23(29)30)13-22(28)25(32)26-19(3)16-21(34-26)15-18(2)20(4)27/h14,18-22,25-28,32H,5-13,15-16H2,1-4H3,(H,29,30)/p-1/b17-14+/t18-,19-,20+,21+,22+,25+,26-/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21457 InChIKey DIEFVOWNNMGAJK-UXANMXHVSA-M Marvin 26.1 7 2026-09-22 +CPD-21458 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21458 InChI InChI=1S/C24H42O8/c1-15(12-22(29)31-10-8-6-5-7-9-21(27)28)11-20(26)23(30)24-17(3)14-19(32-24)13-16(2)18(4)25/h12,16-20,23-26,30H,5-11,13-14H2,1-4H3,(H,27,28)/p-1/b15-12+/t16-,17-,18+,19+,20+,23+,24-/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21458 InChIKey LJUOAPYRUMXMBC-MTXFZFMFSA-M Marvin 26.1 7 2026-09-22 +CPD-21459 SMILE C[C@H](O)[C@H](C)C[C@H]1C[C@@H](C)[C@@H](O1)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCC([O-])=O C22H37O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21459 InChI InChI=1S/C22H38O8/c1-13(10-20(27)29-8-6-5-7-19(25)26)9-18(24)21(28)22-15(3)12-17(30-22)11-14(2)16(4)23/h10,14-18,21-24,28H,5-9,11-12H2,1-4H3,(H,25,26)/p-1/b13-10+/t14-,15-,16+,17+,18+,21+,22-/m1/s1 C22H37O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21459 InChIKey QZECZQJASGLMLW-UJFPPHLZSA-M Marvin 26.1 7 2026-09-22 +CPD-21460 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O C26H45O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21460 InChI InChI=1S/C26H46O8/c1-18(17-24(31)34-15-10-8-6-5-7-9-14-23(29)30)16-22(28)26(33)25(32)20(3)13-11-12-19(2)21(4)27/h11-12,17,19-22,25-28,32-33H,5-10,13-16H2,1-4H3,(H,29,30)/p-1/b12-11+,18-17+/t19-,20-,21+,22+,25-,26+/m1/s1 C26H45O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21460 InChIKey RXLFHQPFIIARMI-PNNWCEITSA-M Marvin 26.1 7 2026-09-22 +CPD-21461 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)OCCCCCCC([O-])=O C24H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21461 InChI InChI=1S/C24H42O8/c1-16(15-22(29)32-13-8-6-5-7-12-21(27)28)14-20(26)24(31)23(30)18(3)11-9-10-17(2)19(4)25/h9-10,15,17-20,23-26,30-31H,5-8,11-14H2,1-4H3,(H,27,28)/p-1/b10-9+,16-15+/t17-,18-,19+,20+,23-,24+/m1/s1 C24H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21461 InChIKey CXUZALJPVJUKFQ-DUPCXBLISA-M Marvin 26.1 7 2026-09-22 +CPD-21462 SMILE C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21462 InChI InChI=1S/C26H42O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,25-27,32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,25-,26?/m0/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21462 InChIKey KYBYRSYYFWFXDN-VKILIQGLSA-M Marvin 26.1 7 2026-09-22 +CPD-21463 SMILE C[C@H](O)[C@H](C)C1OC1CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21463 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-18,20-21,26-27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,26?/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21463 InChIKey SMGOYHNDUBAFDK-DHBREQTESA-M Marvin 26.1 7 2026-09-22 +CPD-21464 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21464 InChI InChI=1S/C26H44O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,24-25,27,31-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,24+,25+,26-/m1/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21464 InChIKey ZJGSWHYGXRIRCO-RYAMLJPJSA-M Marvin 26.1 7 2026-09-22 +CPD-21465 SMILE C[C@H](O)[C@H](C)\C=C\CC1=C(O)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC1 C26H39O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21465 InChI InChI=1S/C26H40O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-20,22,27,31H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,22+/m1/s1 C26H39O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21465 InChIKey KZGMULHHALAKTE-XRBWLTAYSA-M Marvin 26.1 7 2026-09-22 +CPD-21466 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)C1=O C26H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21466 InChI InChI=1S/C26H42O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,26-27,32H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,22+,26+/m1/s1 C26H41O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21466 InChIKey TWMBWHWFDNILHM-NDUXWHGBSA-M Marvin 26.1 7 2026-09-22 +CPD-21467 SMILE CC(C)CC(O)C([O-])=NC\C=C\C=C/C=C/C(/C)=C/C=C\C=C(\C)C(O)C\C([O-])=N\C(\C)=C/C=C/C=C/C(C)C([O-])=O C34H45N2O6 -3 Marvin 26.1 7 2026-09-22 +CPD-21467 InChI InChI=1S/C34H48N2O6/c1-25(2)23-31(38)33(40)35-22-16-9-7-8-11-17-26(3)18-14-15-19-27(4)30(37)24-32(39)36-29(6)21-13-10-12-20-28(5)34(41)42/h7-21,25,28,30-31,37-38H,22-24H2,1-6H3,(H,35,40)(H,36,39)(H,41,42)/p-3/b8-7-,13-10+,15-14-,16-9+,17-11+,20-12+,26-18+,27-19-,29-21- C34H45N2O6 -3 Marvin 26.1 7 2026-09-22 +CPD-21467 InChIKey KDQMRYTZELJKOB-MAHROAIDSA-K Marvin 26.1 7 2026-09-22 +CPD-21468 SMILE C[C@H](O)[C@H](C)[C@H](O)C1CC2=C(O1)C(=O)[C@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)OC2 C26H39O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21468 InChI InChI=1S/C26H40O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)26-19(15-34-20)14-21(35-26)24(31)17(2)18(3)27/h13,17-18,20-21,24,27,31H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,20-,21?,24-/m0/s1 C26H39O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21468 InChIKey AXNBQBSIDMNOKL-NHYUXXIVSA-M Marvin 26.1 7 2026-09-22 +CPD-21469 SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21469 InChI InChI=1S/C26H42O10/c1-16(13-22(30)34-11-9-7-5-4-6-8-10-21(28)29)12-19-23(31)25(32)26(33,15-35-19)14-20-24(36-20)17(2)18(3)27/h13,17-20,24-25,27,32-33H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20?,24?,25-,26+/m0/s1 C26H41O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21469 InChIKey NETKPOCGEWTYQU-NLTVMMARSA-M Marvin 26.1 7 2026-09-22 +CPD-21470 SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)C(=O)[C@@H]1O C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21470 InChI InChI=1S/C26H42O9/c1-18(16-23(30)34-14-9-7-5-4-6-8-12-22(28)29)15-21-24(31)25(32)26(33,17-35-21)13-10-11-19(2)20(3)27/h10-11,16,19-21,25,27,32-33H,4-9,12-15,17H2,1-3H3,(H,28,29)/p-1/b11-10+,18-16+/t19-,20+,21+,25+,26-/m1/s1 C26H41O9 -1 Marvin 26.1 7 2026-09-22 +CPD-21470 InChIKey GORQBTCDLGULNV-YOESYUKXSA-M Marvin 26.1 7 2026-09-22 +CPD-21471 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H44NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21471 InChI InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1 C25H44NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21471 InChIKey ZNEZZONMADKYTB-VRCUBXEUSA-M Marvin 26.1 7 2026-09-22 +CPD-21472 SMILE C[C@H]1N=C([O-])C[C@@]2(CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c3csc1n3)S(=O)SC(=O)[C@]2(C)O C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-22 +CPD-21472 InChI InChI=1S/C22H26N2O6S3/c1-13-8-9-22(21(3,29)20(28)32-33(22)30)11-18(27)23-14(2)19-24-15(12-31-19)6-4-5-7-16(25)17(26)10-13/h4-7,10,12,14,17,26,29H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,17-,21+,22-,33?/m1/s1 C22H25N2O6S3 -1 Marvin 26.1 7 2026-09-22 +CPD-21472 InChIKey ZHTRILQJTPJGNK-FYBAATNNSA-M Marvin 26.1 7 2026-09-22 +CPD-21473 SMILE CCC[C@@H]1OC(=O)[C@@H](C)C[C@H](C)CCCCC(=O)CCC[C@@H](CC)\C=C\C=C(COC)\CC[C@@H](O)[C@@H](O)C[C@H](O)CN=C1[O-] C35H60NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-21473 InChI InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/p-1/b14-10+,28-16-/t25-,26+,27+,30+,31-,32+,33+/m1/s1 C35H60NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-21473 InChIKey VQWNGCSUNKJFLW-CLEPEUEQSA-M Marvin 26.1 7 2026-09-22 +CPD-21474 SMILE CC1C\C=C\C=C/C=C\CCCC(OP([O-])([O-])=O)\C(C)=C\C=C\CC(CC\C(C)=C\C=C)OC(=O)CC1=C C31H43O6P -2 Marvin 26.1 7 2026-09-22 +CPD-21474 InChI InChI=1S/C31H45O6P/c1-6-17-25(2)22-23-29-20-16-15-19-27(4)30(37-38(33,34)35)21-14-12-10-8-7-9-11-13-18-26(3)28(5)24-31(32)36-29/h6-11,13,15-17,19,26,29-30H,1,5,12,14,18,20-24H2,2-4H3,(H2,33,34,35)/p-2/b9-7-,10-8-,13-11+,16-15+,25-17+,27-19+ C31H43O6P -2 Marvin 26.1 7 2026-09-22 +CPD-21474 InChIKey ZUWUQYGHRURWCL-XUIVTPDHSA-L Marvin 26.1 7 2026-09-22 +CPD-21475 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O17 0 Marvin 26.1 7 2026-09-22 +CPD-21475 InChI InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O17 0 Marvin 26.1 7 2026-09-22 +CPD-21475 InChIKey MJQUEDHRCUIRLF-TVIXENOKSA-N Marvin 26.1 7 2026-09-22 +CPD-21476 SMILE CCC\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C45H66O16 0 Marvin 26.1 7 2026-09-22 +CPD-21476 InChI InChI=1S/C45H66O16/c1-9-10-11-12-13-14-37(49)59-41-29(21-39(51)56-8)20-32-24-35(27(2)46)58-40(52)23-30(47)22-33-25-36(48)43(5,6)44(53,60-33)26-34-18-28(19-38(50)55-7)17-31(57-34)15-16-42(3,4)45(41,54)61-32/h11-16,19,21,27,30-36,41,46-48,53-54H,9-10,17-18,20,22-26H2,1-8H3/b12-11+,14-13+,16-15+,28-19+,29-21+/t27-,30-,31+,32+,33-,34+,35-,36+,41+,44+,45-/m1/s1 C45H66O16 0 Marvin 26.1 7 2026-09-22 +CPD-21476 InChIKey LIPGUSBNMQRYNL-IZBIBDMISA-N Marvin 26.1 7 2026-09-22 +CPD-21477 SMILE CO[C@H]([C@@H](C)[C@@H]1C[C@H](O)[C@@]2(C)O[C@@H]2\C=C\[C@@H](C)[C@H]2C[C@H](CC(=O)O2)C[C@@H]2O[C@H]2C(=O)O1)C(\C)=C\C=C\C(\C)=C\c1coc(C)n1 C35H47NO9 0 Marvin 26.1 7 2026-09-22 +CPD-21477 InChI InChI=1S/C35H47NO9/c1-19(13-25-18-41-23(5)36-25)9-8-10-21(3)32(40-7)22(4)27-17-29(37)35(6)30(45-35)12-11-20(2)26-14-24(16-31(38)42-26)15-28-33(43-28)34(39)44-27/h8-13,18,20,22,24,26-30,32-33,37H,14-17H2,1-7H3/b9-8+,12-11+,19-13+,21-10+/t20-,22+,24+,26-,27+,28+,29+,30-,32+,33-,35-/m1/s1 C35H47NO9 0 Marvin 26.1 7 2026-09-22 +CPD-21477 InChIKey OWPCHSCAPHNHAV-QIPOKPRISA-N Marvin 26.1 7 2026-09-22 +CPD-21478 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H62N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-21478 InChI InChI=1S/C39H63N5O12/c1-23-21-39(52-7,56-25(3)24(23)2)32(47)34(48)44-35-31-30(53-22-54-35)33(51-6)38(4,5)28(55-31)20-26(45)16-13-11-9-8-10-12-14-18-29(46)43-27(36(49)50)17-15-19-42-37(40)41/h8-10,12,14,18,24-28,30-33,35,45,47H,1,11,13,15-17,19-22H2,2-7H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b9-8+,12-10+,18-14+/t24-,25-,26-,27+,28-,30+,31+,32-,33-,35+,39-/m1/s1 C39H62N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-21478 InChIKey YWUNVHXKGMPHDM-AMTQNMNTSA-M Marvin 26.1 7 2026-09-22 +CPD-21479 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCC(=O)OC)C1(C)C C28H46NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21479 InChI InChI=1S/C28H47NO11/c1-15-13-28(36-8,40-17(3)16(15)2)23(32)25(33)29-26-22-21(37-14-38-26)24(35-7)27(4,5)19(39-22)12-18(30)10-9-11-20(31)34-6/h16-19,21-24,26,30,32H,1,9-14H2,2-8H3,(H,29,33)/p-1/t16-,17-,18-,19-,21+,22-,23-,24-,26+,28-/m1/s1 C28H46NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21479 InChIKey HNGPDWRIFRLACY-HRALQUFGSA-M Marvin 26.1 7 2026-09-22 +CPD-21480 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CO)C1(C)C C24H40NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21480 InChI InChI=1S/C24H41NO10/c1-12-9-24(31-7,35-14(3)13(12)2)19(28)21(29)25-22-18-17(32-11-33-22)20(30-6)23(4,5)16(34-18)8-15(27)10-26/h13-20,22,26-28H,1,8-11H2,2-7H3,(H,25,29)/p-1/t13-,14-,15+,16-,17+,18-,19-,20-,22+,24-/m1/s1 C24H40NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21480 InChIKey IJASURGZDJYQGF-JBHOHIEMSA-M Marvin 26.1 7 2026-09-22 +CPD-21481 SMILE OCCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21481 InChI InChI=1S/C11H19N3O11P2/c12-7-1-2-14(11(18)13-7)10-9(17)8(16)6(24-10)5-23-27(21,22)25-26(19,20)4-3-15/h1-2,6,8-10,15-17H,3-5H2,(H,19,20)(H,21,22)(H2,12,13,18)/p-3/t6-,8-,9-,10-/m1/s1 C11H16N3O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21481 InChIKey ODFOOQGQRDVSPW-PEBGCTIMSA-K Marvin 26.1 7 2026-09-22 +CPD-21482 SMILE CC(O)CP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21482 InChI InChI=1S/C12H21N3O11P2/c1-6(16)5-27(20,21)26-28(22,23)24-4-7-9(17)10(18)11(25-7)15-3-2-8(13)14-12(15)19/h2-3,6-7,9-11,16-18H,4-5H2,1H3,(H,20,21)(H,22,23)(H2,13,14,19)/p-3/t6?,7-,9-,10-,11-/m1/s1 C12H18N3O11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21482 InChIKey VQDRQBLAARRQFV-JANFQQFMSA-K Marvin 26.1 7 2026-09-22 +CPD-21483 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-21483 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-21483 InChIKey XHMJOUIAFHJHBW-DVKNGEFBSA-M Marvin 26.1 7 2026-09-22 +CPD-21484 SMILE [NH3+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-21484 InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-21484 InChIKey XHMJOUIAFHJHBW-VFUOTHLCSA-M Marvin 26.1 7 2026-09-22 +CPD-21485 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(C)C([O-])=NC1=O C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21485 InChI InChI=1S/C18H29N3O16P2/c1-7-4-21(18(28)20-16(7)27)12-3-9(24)11(34-12)6-33-38(29,30)37-39(31,32)36-17-13(19-8(2)23)15(26)14(25)10(5-22)35-17/h4,9-15,17,22,24-26H,3,5-6H2,1-2H3,(H,19,23)(H,29,30)(H,31,32)(H,20,27,28)/p-4/t9-,10+,11+,12+,13+,14-,15+,17+/m0/s1 C18H25N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21485 InChIKey VVMPTOJVQUSSOO-YKMCZTFUSA-J Marvin 26.1 7 2026-09-22 +CPD-21486 SMILE [O-]C(ON=C1CCCCC1)=NCCCCCCN=C([O-])ON=C1CCCCC1 C20H32N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-21486 InChI InChI=1S/C20H34N4O4/c25-19(27-23-17-11-5-3-6-12-17)21-15-9-1-2-10-16-22-20(26)28-24-18-13-7-4-8-14-18/h1-16H2,(H,21,25)(H,22,26)/p-2 C20H32N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-21486 InChIKey RXSVYGIGWRDVQC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21487 SMILE CCC(=O)OCC(COC(=O)CC)OC(=O)CC C12H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-21487 InChI InChI=1S/C12H20O6/c1-4-10(13)16-7-9(18-12(15)6-3)8-17-11(14)5-2/h9H,4-8H2,1-3H3 C12H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-21487 InChIKey YZWRNSARCRTXDS-UHFFFAOYSA-N 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1c[nH]c2ccccc12 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21496 InChI InChI=1S/C32H45N8O18P3S/c1-32(2,26(44)29(45)35-8-7-22(42)34-9-10-62-31(46)20(41)11-17-12-36-19-6-4-3-5-18(17)19)14-55-61(52,53)58-60(50,51)54-13-21-25(57-59(47,48)49)24(43)30(56-21)40-16-39-23-27(33)37-15-38-28(23)40/h3-6,12,15-16,20-21,24-26,30,36,41,43-44H,7-11,13-14H2,1-2H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,37,38)(H2,47,48,49)/p-5/t20-,21-,24-,25-,26+,30-/m1/s1 C32H40N8O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21496 InChIKey MPWARWLZAPSVRG-MCIGHZANSA-I Marvin 26.1 7 2026-09-22 +CPD-21497 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1c[nH]c2ccccc12 C32H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21497 InChI 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InChI=1S/C30H44N7O19P3S/c1-30(2,24(42)27(43)33-8-7-20(40)32-9-10-60-29(44)18(39)11-16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-23(55-57(45,46)47)22(41)28(54-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,18-19,22-24,28,38-39,41-42H,7-13H2,1-2H3,(H,32,40)(H,33,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21498 InChIKey GIITZIBVBMYMGJ-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +CPD-215 SMILE CC1(C)C2CCC1(C)C(C2)OP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-215 InChI InChI=1S/C10H20O7P2/c1-9(2)7-4-5-10(9,3)8(6-7)16-19(14,15)17-18(11,12)13/h7-8H,4-6H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-215 InChIKey VZPAJODTZAAANV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-21500 SMILE [O-]C(=O)CCC1=C[N]C2=CC=CC=C12 C11H9NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-21500 InChI InChI=1S/C11H10NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7H,5-6H2,(H,13,14)/p-1 C11H9NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-21500 InChIKey AZDKJLXWZXJHQV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21501 SMILE [O-]C=[NH+]c1ccccc1C(=O)CCC([O-])=O C11H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21501 InChI InChI=1S/C11H11NO4/c13-7-12-9-4-2-1-3-8(9)10(14)5-6-11(15)16/h1-4,7H,5-6H2,(H,12,13)(H,15,16)/p-1 C11H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21501 InChIKey WREZIFMYXDIZJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21502 SMILE OC1(COC(=O)C1)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21502 InChI InChI=1S/C5H6O5/c6-3-1-5(9,2-10-3)4(7)8/h9H,1-2H2,(H,7,8)/p-1 C5H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21502 InChIKey VCYINFNRMDFDMP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21503 SMILE OC(CC([O-])=O)(C([O-])=O)C([O-])=O C5H3O7 -3 Marvin 26.1 7 2026-09-22 +CPD-21503 InChI InChI=1S/C5H6O7/c6-2(7)1-5(12,3(8)9)4(10)11/h12H,1H2,(H,6,7)(H,8,9)(H,10,11)/p-3 C5H3O7 -3 Marvin 26.1 7 2026-09-22 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InChI=1S/C21H21NO7/c1-22-7-6-10-8-13-20(28-9-27-13)17(23)14(10)16(22)18-11-4-5-12(25-2)19(26-3)15(11)21(24)29-18/h4-5,8,16,18,23H,6-7,9H2,1-3H3/p+1/t16-,18+/m1/s1 C21H22NO7 1 Marvin 26.1 7 2026-09-22 +CPD-21507 InChIKey LMGZCSKYOKDBES-AEFFLSMTSA-O Marvin 26.1 7 2026-09-22 +CPD-21508 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21508 InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21508 InChIKey WQTCGADWPORGNB-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +CPD-21509 SMILE COc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(OC)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21509 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-18(23-2)16(21)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1/t14-/m0/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21509 InChIKey IZAGEUPZVNIFBT-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 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C19H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21512 InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +CPD-21514 SMILE C[NH2+]CCc1c[nH]c2ccccc12 C11H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-21514 InChI InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3/p+1 C11H15N2 1 Marvin 26.1 7 2026-09-22 +CPD-21514 InChIKey NCIKQJBVUNUXLW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21515 SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21515 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m1/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21515 InChIKey ABXZOXDTHTTZJW-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +CPD-21516 SMILE COc1cc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)ccc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21516 InChI InChI=1S/C17H19NO4/c1-22-17-7-10(2-3-14(17)19)6-13-12-9-16(21)15(20)8-11(12)4-5-18-13/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 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C161H278N2O88P4 -12 Marvin 26.1 7 2026-09-22 +CPD-21538 InChIKey XKOAJWOQMQEUBJ-HOSTZJNVSA-B Marvin 26.1 7 2026-09-22 +CPD-21539 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])Cc1cnc[nH]1)C([O-])=O C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21539 InChI InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/p-1/t9-,10-/m0/s1 C12H19N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21539 InChIKey MMFKFJORZBJVNF-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 +CPD-21540 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO)C(=O)O1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-21540 InChI InChI=1S/C28H38O6/c1-14-11-21(33-25(32)17(14)13-29)15(2)18-5-6-19-16-12-24-28(34-24)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24+,26+,27-,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-21540 InChIKey DBRXOUCRJQVYJQ-CKNDUULBSA-N Marvin 26.1 7 2026-09-22 +CPD-21541 SMILE CC1(C)CCC=C([C@H]2CCC(=CC2)C([O-])=O)C1=O C15H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21541 InChI InChI=1S/C15H20O3/c1-15(2)9-3-4-12(13(15)16)10-5-7-11(8-6-10)14(17)18/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,17,18)/p-1/t10-/m1/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21541 InChIKey BJGOJWHZMWETSG-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +CPD-21542 SMILE O=C[CH-]C=O C3H3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21542 InChI InChI=1S/C3H3O2/c4-2-1-3-5/h1-3H/q-1 C3H3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21542 InChIKey QWKKIZCNXSQQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21543 SMILE OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C18H32O19P -1 Marvin 26.1 7 2026-09-22 +CPD-21543 InChI 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InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21547 InChIKey DSOCELULQRKOMA-OQTQPSEISA-O Marvin 26.1 7 2026-09-22 +CPD-21548 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C23H28N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-21548 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/b16-4-/t19-,23-/m0/s1 C23H28N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-21548 InChIKey ZNCUMLJVNWXVLT-ISNKGDJGSA-N Marvin 26.1 7 2026-09-22 +CPD-21549 SMILE CCC1=C[NH+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)C1=C(CC2)c2ccccc2N1 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21549 InChI InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,19,24H,4,9-12,14H2,1-3H3/p+1/t19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21549 InChIKey OTBAOEPNAGWHCY-CVDCTZTESA-O Marvin 26.1 7 2026-09-22 +CPD-21550 SMILE CCC1C=[N+]2CC[C@@H]1[C@](COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1CC2 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21550 InChI InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1 C23H29N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21550 InChIKey QXQMGTOURBIIKD-RUMUXARQSA-N Marvin 26.1 7 2026-09-22 +CPD-21551 SMILE COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N+](CCc3c1[nH]c1ccccc31)=C\C2=C\C C23H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21551 InChI InChI=1S/C23H27N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1 C23H27N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21551 InChIKey YCGQEMDBJBQBSW-ISNKGDJGSA-N Marvin 26.1 7 2026-09-22 +CPD-21552 SMILE COC(=O)C1=CO[C@@H](C)C2=CN3CCC4=C(Nc5ccccc45)[C@@H]3C[C@H]12 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21552 InChI InChI=1S/C21H22N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,10-12,15,19,22H,7-9H2,1-2H3/t12-,15-,19-/m0/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21552 InChIKey BXTHVTLKWJZGAA-ODYMNIRHSA-N Marvin 26.1 7 2026-09-22 +CPD-21553 SMILE COC(=O)C1=C2Nc3ccccc3[C@@]22CC[NH+]3C\C(=C\C)[C@@H]1C[C@@H]23 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21553 InChI InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/p+1/b12-3-/t13-,16-,20+/m0/s1 C20H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21553 InChIKey AGZMFTKKLPHOMT-DUJTVWLASA-O Marvin 26.1 7 2026-09-22 +CPD-21554 SMILE O=C1C[C@@H]2OCC=C3C[NH+]4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61 C21H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21554 InChI InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/p+1/t13-,16-,17-,19-,20-,21+/m0/s1 C21H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21554 InChIKey QMGVPVSNSZLJIA-FVWCLLPLSA-O Marvin 26.1 7 2026-09-22 +CPD-21555 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21555 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3-/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21555 InChIKey RGXKJLTVROJBKZ-LZNZQLKFSA-N Marvin 26.1 7 2026-09-22 +CPD-21556 SMILE COC(=O)[C@@H](CO)[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C/C C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21556 InChI InChI=1S/C21H26N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,16-17,19,22,24H,8-12H2,1-2H3/b13-3+/t16-,17-,19-/m0/s1 C21H26N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21556 InChIKey RGXKJLTVROJBKZ-GUDANERBSA-N Marvin 26.1 7 2026-09-22 +CPD-21558 SMILE COC(=O)[C@@]1(C=O)[C@H]2CCN(C\C2=C\C)CCC2=C1Nc1ccccc21 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21558 InChI InChI=1S/C21H24N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,13,17,22H,8-12H2,1-2H3/b14-3-/t17-,21-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21558 InChIKey CDAXKECXRUNDCS-OSZHWHEXSA-N Marvin 26.1 7 2026-09-22 +CPD-21559 SMILE COC(=O)[C@@]1(C=O)[C@H]2CC=[N+](C\C2=C\C)CCc2c1[nH]c1ccccc21 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21559 InChI InChI=1S/C21H23N2O3/c1-3-14-12-23-10-8-16-15-6-4-5-7-18(15)22-19(16)21(13-24,20(25)26-2)17(14)9-11-23/h3-7,11,13,17,22H,8-10,12H2,1-2H3/q+1/b14-3-/t17-,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21559 InChIKey QWXYZCJEXYQNEI-OSZHWHEXSA-N Marvin 26.1 7 2026-09-22 +CPD-21561 SMILE COC(=O)[C@@]1(C=O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21561 InChI InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,12,15,17H,8-11H2,1-2H3/p+1/b13-3-/t15-,17-,20+,21-/m0/s1 C21H23N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21561 InChIKey OBUYIUIFFBCOOV-OQTQPSEISA-O Marvin 26.1 7 2026-09-22 +CPD-21562 SMILE COC(=O)[C@@]1(C(O)O)[C@H]2C[C@@H]3[NH+](CC[C@]33C1=Nc1ccccc31)C\C2=C\C C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21562 InChI InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/p+1/b12-3-/t14-,16-,20+,21-/m0/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +CPD-21562 InChIKey TZLHPXHOPLCTTE-KSPARTEWSA-O Marvin 26.1 7 2026-09-22 +CPD-21565 SMILE CC[C@@H]1[C@H]2[NH+]3CC[C@@]22C(Nc4ccccc24)=C(C1CC3)C(=O)OC C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21565 InChI InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/p+1/t12-,13?,18+,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21565 InChIKey RLAKWLFUMAABBE-BMWAJPDPSA-O Marvin 26.1 7 2026-09-22 +CPD-21566 SMILE CC[C@H]1C[C@H]2C[C@@H]3[C@H]1[NH+](C2)CCc1c3[nH]c2ccc(OC)cc12 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21566 InChI InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/p+1/t12-,13-,17-,20-/m0/s1 C20H27N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21566 InChIKey HSIBGVUMFOSJPD-NXWOVTFFSA-O Marvin 26.1 7 2026-09-22 +CPD-21567 SMILE COC(=O)[C@H]1[C@@H](O)CC[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21567 InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/p+1/t12-,15-,17-,18-,19+/m0/s1 C21H27N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21567 InChIKey BLGXFZZNTVWLAY-SCYLSFHTSA-O Marvin 26.1 7 2026-09-22 +CPD-21568 SMILE COC(=O)C1=CO[C@@H](C)[C@H]2C[NH+]3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21568 InChI InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/p+1/t12-,15-,16+,19-/m0/s1 C21H25N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-21568 InChIKey GRTOGORTSDXSFK-XJTZBENFSA-O Marvin 26.1 7 2026-09-22 +CPD-21569 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4[NH+](C)c5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C21H30N2O2 2 Marvin 26.1 7 2026-09-22 +CPD-21569 InChI InChI=1S/C21H29N2O2/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3/q+1/p+1/t11-,12+,15-,16-,17?,18-,19+,20+,21?,23?/m0/s1 C21H30N2O2 2 Marvin 26.1 7 2026-09-22 +CPD-21569 InChIKey NCFABVDNFAPWSM-MCFROGRCSA-O Marvin 26.1 7 2026-09-22 +CPD-21570 SMILE CC[C@@]12CC(C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21570 InChI InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,14,17,19,22H,3,10-13H2,1-2H3/p+1/t14?,17?,19-,20-,21-/m0/s1 C21H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21570 InChIKey KLPWBLUBMBDQRI-VHHRJSTASA-O Marvin 26.1 7 2026-09-22 +CPD-21571 SMILE CC[C@H]1[C@H]2C[C@H]3[C@@H]4Nc5ccccc5C44C[C@@H](C2[C@H]4O)[N+]3(C)[C@@H]1O C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21571 InChI InChI=1S/C20H27N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21-17)9-15(16(11)18(20)23)22(14,2)19(10)24/h4-7,10-11,14-19,21,23-24H,3,8-9H2,1-2H3/q+1/t10-,11+,14-,15-,16?,17-,18+,19+,20?,22?/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21571 InChIKey JZAZLBSWQUUXFV-VHXHRMHRSA-N Marvin 26.1 7 2026-09-22 +CPD-21572 SMILE C\C=C1\[C@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21572 InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20+,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21572 InChIKey BERYBAUEDCRDKM-XRBNASABSA-N Marvin 26.1 7 2026-09-22 +CPD-21573 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21573 InChI InChI=1S/C21H24N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-17,19-20,25H,3,8-9H2,1-2H3/t11-,12+,15-,16-,17?,19+,20+,21?/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-21573 InChIKey HQZUCSQUBHQEDH-BNQGZTJBSA-N Marvin 26.1 7 2026-09-22 +CPD-21574 SMILE CCC[N@@+]12[C@H]3CC45[C@H](O)C3[C@H](C[C@H]1[C@@H]4[NH+](C)c1ccccc51)[C@H](CC)[C@H]2O C23H34N2O2 2 Marvin 26.1 7 2026-09-22 +CPD-21574 InChI InChI=1S/C23H33N2O2/c1-4-10-25-17-11-14(13(5-2)22(25)27)19-18(25)12-23(21(19)26)15-8-6-7-9-16(15)24(3)20(17)23/h6-9,13-14,17-22,26-27H,4-5,10-12H2,1-3H3/q+1/p+1/t13-,14+,17-,18-,19?,20-,21+,22+,23?,25-/m0/s1 C23H34N2O2 2 Marvin 26.1 7 2026-09-22 +CPD-21574 InChIKey UAUHEPXILIZYCU-MIWLUFHASA-O Marvin 26.1 7 2026-09-22 +CPD-21576 SMILE CCC1=C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@](C2)([C+]1C=C2C(=CC1=[O+]C)N(C)[C@@H]1[C@]22CC[NH+]3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C(=O)OC C46H57N4O8 3 Marvin 26.1 7 2026-09-22 +CPD-21576 InChI InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/q+2/p+1/t29-,38+,39-,40-,43-,44-,45+,46+/m1/s1 C46H57N4O8 3 Marvin 26.1 7 2026-09-22 +CPD-21576 InChIKey PVLUNCFMFFOPIJ-DOVUUNBWSA-O Marvin 26.1 7 2026-09-22 +CPD-21577 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35N3O20 -2 Marvin 26.1 7 2026-09-22 +CPD-21577 InChI InChI=1S/C36H37N3O20/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52)/p-2/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H35N3O20 -2 Marvin 26.1 7 2026-09-22 +CPD-21577 InChIKey OZCSADRHPOQOPI-AEZKMRPASA-L Marvin 26.1 7 2026-09-22 +CPD-21578 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45N3O25 -2 Marvin 26.1 7 2026-09-22 +CPD-21578 InChI InChI=1S/C42H47N3O25/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62)/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H45N3O25 -2 Marvin 26.1 7 2026-09-22 +CPD-21578 InChIKey NIGHGCIRXQBJIN-VUCKQUTDSA-L Marvin 26.1 7 2026-09-22 +CPD-21579 SMILE OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21579 InChI InChI=1S/C16H21NO11/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27)/p-1/t7-,9+,11+,12-,13+,14-/m0/s1 C16H20NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21579 InChIKey DZGUVNHTZMXFAA-SKLLSKDGSA-M Marvin 26.1 7 2026-09-22 +CPD-21580 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28N2O16 -2 Marvin 26.1 7 2026-09-22 +CPD-21580 InChI InChI=1S/C26H30N2O16/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41)/p-2/t12-,13-,16+,19+,20-,21+,22-/m0/s1 C26H28N2O16 -2 Marvin 26.1 7 2026-09-22 +CPD-21580 InChIKey RBHVQKAOTZBBEL-ASOINDLVSA-L Marvin 26.1 7 2026-09-22 +CPD-21581 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55N3O30 -2 Marvin 26.1 7 2026-09-22 +CPD-21581 InChI InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H55N3O30 -2 Marvin 26.1 7 2026-09-22 +CPD-21581 InChIKey LXGNQOHOKDJICJ-DXZSBXLRSA-L Marvin 26.1 7 2026-09-22 +CPD-21582 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-21582 InChI InChI=1S/C42H49N3O26/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65)/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-/m0/s1 C42H46N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-21582 InChIKey KOWIASWMTAELML-VUCKQUTDSA-K Marvin 26.1 7 2026-09-22 +CPD-21583 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 +CPD-21583 InChI InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-3/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 +CPD-21583 InChIKey BVNRZRVHEIZRPP-AEZKMRPASA-K Marvin 26.1 7 2026-09-22 +CPD-21585 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-22 +CPD-21585 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14+,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 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[Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 +CPD-21609 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 +CPD-21609 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-22 +CPD-21610 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 +CPD-21610 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 +CPD-21610 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-22 +CPD-21611 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 +CPD-21611 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 +CPD-21611 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-22 +CPD-21612 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 +CPD-21612 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12+;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 +CPD-21612 InChIKey BAYYDYBPOKJHII-ZVWHLABXSA-L Marvin 26.1 7 2026-09-22 +CPD-21613 SMILE COc1cc2C=CC(=O)Oc2c(O)c1O C10H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-21613 InChI InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 C10H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-21613 InChIKey HAVWRBANWNTOJX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21614 SMILE COc1c(O)c(O)c2OC(=O)C=Cc2c1O C10H8O6 0 Marvin 26.1 7 2026-09-22 +CPD-21614 InChI InChI=1S/C10H8O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,12-14H,1H3 C10H8O6 0 Marvin 26.1 7 2026-09-22 +CPD-21614 InChIKey WMAQKVUYHVUULI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21615 SMILE COC1=C([O-])C(=O)C2=C(C=CC(=O)O2)C1=O C10H5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21615 InChI InChI=1S/C10H6O6/c1-15-10-6(12)4-2-3-5(11)16-9(4)7(13)8(10)14/h2-3,14H,1H3/p-1 C10H5O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21615 InChIKey BPTIBZRRAXNWLZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21617 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21617 InChI InChI=1S/C9H16N4O10P2/c10-5-1-2-13(9(16)12-5)8-7(15)6(14)4(22-8)3-21-25(19,20)23-24(11,17)18/h1-2,4,6-8,14-15H,3H2,(H,19,20)(H2,10,12,16)(H3,11,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H13N4O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD-21617 InChIKey BSLSKFONEPFAKO-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +CPD-21618 SMILE NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD-21618 InChI InChI=1S/C9H17N4O13P3/c10-5-1-2-13(9(15)12-5)8-6(14)7(25-28(18,19)20)4(24-8)3-23-29(21,22)26-27(11,16)17/h1-2,4,6-8,14H,3H2,(H,21,22)(H2,10,12,15)(H3,11,16,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H12N4O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD-21618 InChIKey IBTJOXBAHPGOJB-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +CPD-21619 SMILE [NH3+][C@@H](CCC([O-])=NP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])C([O-])=O C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21619 InChI InChI=1S/C14H23N5O13P2/c15-6(13(23)24)1-2-9(20)18-33(26,27)32-34(28,29)30-5-7-10(21)11(22)12(31-7)19-4-3-8(16)17-14(19)25/h3-4,6-7,10-12,21-22H,1-2,5,15H2,(H,23,24)(H,28,29)(H2,16,17,25)(H2,18,20,26,27)/p-4/t6-,7+,10+,11+,12+/m0/s1 C14H19N5O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-21619 InChIKey LXCLWZMVNJKMKJ-MXMUJRTHSA-J Marvin 26.1 7 2026-09-22 +CPD-21620 SMILE COc1ccc(cc1)C1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(CC=C(C)C)c2O1 C33H40O15 0 Marvin 26.1 7 2026-09-22 +CPD-21620 InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1 C33H40O15 0 Marvin 26.1 7 2026-09-22 +CPD-21620 InChIKey TZJALUIVHRYQQB-XLRXWWTNSA-N Marvin 26.1 7 2026-09-22 +CPD-21621 SMILE O[C@@H]1CO[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H]1O C20H17O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21621 InChI InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/p-1/t12-,15+,17-,20+/m1/s1 C20H17O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21621 InChIKey PZZRDJXEMZMZFD-BWYUNELBSA-M Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +CPD-21624 InChI InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/p-1/t15-,18-,19+,20-,21-/m1/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-22 +CPD-21624 InChIKey ISQRJFLLIDGZEP-CMWLGVBASA-M Marvin 26.1 7 2026-09-22 +CPD-21625 SMILE COc1cc2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-21625 InChI InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-21625 InChIKey OZBAVEKZGSOMOJ-MIUGBVLSSA-N Marvin 26.1 7 2026-09-22 +CPD-21626 SMILE COc1c([O-])c2C(=O)C(=COc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 C22H21O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21626 InChI 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InChI=1S/C10H17N3O4/c11-6(10(16)17)3-4-8(14)13-7-2-1-5-12-9(7)15/h6-7H,1-5,11H2,(H,12,15)(H,13,14)(H,16,17)/p-2/t6-,7-/m0/s1 C10H15N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-21647 InChIKey SPTKYZKJYSXTNP-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-21648 SMILE Oc1cccc2[nH]ccc12 C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-21648 InChI InChI=1S/C8H7NO/c10-8-3-1-2-7-6(8)4-5-9-7/h1-5,9-10H C8H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-21648 InChIKey NLMQHXUGJIAKTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21649 SMILE Oc1cccc2[nH]cc(C(=O)C#N)c12 C10H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21649 InChI InChI=1S/C10H6N2O2/c11-4-9(14)6-5-12-7-2-1-3-8(13)10(6)7/h1-3,5,12-13H C10H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21649 InChIKey KVUDODPZCDAFRS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21650 SMILE O=C(C#N)c1c[nH]c2ccccc12 C10H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-21650 InChI InChI=1S/C10H6N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H C10H6N2O 0 Marvin 26.1 7 2026-09-22 +CPD-21650 InChIKey YWKCWNQLRJKTBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21651 SMILE C[C@H]1CCC[C@@]2(C)CC[C@H](C[C@]12O)C(C)(C)O C15H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-21651 InChI InChI=1S/C15H28O2/c1-11-6-5-8-14(4)9-7-12(13(2,3)16)10-15(11,14)17/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15-/m0/s1 C15H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-21651 InChIKey DUMZYTYPNQNWMU-NEBZKDRISA-N Marvin 26.1 7 2026-09-22 +CPD-21652 SMILE CC(=C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21652 InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h6,13-14H,1,5,7-10H2,2-4H3/t13-,14+,15-/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21652 InChIKey OZQAPQSEYFAMCY-QLFBSQMISA-N Marvin 26.1 7 2026-09-22 +CPD-21653 SMILE CC1CCC2C1C1C(CCC2=C)C1(C)C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21653 InChI InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21653 InChIKey ITYNGVSTWVVPIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21655 SMILE OC[C@H]1O[C@@H](Oc2ccccc2[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C12H15NO8 0 Marvin 26.1 7 2026-09-22 +CPD-21655 InChI InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 C12H15NO8 0 Marvin 26.1 7 2026-09-22 +CPD-21655 InChIKey KUWPCJHYPSUOFW-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +CPD-21656 SMILE C[C@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)=C C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21656 InChI InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15-/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-21656 InChIKey QEBNYNLSCGVZOH-GUTXKFCHSA-N Marvin 26.1 7 2026-09-22 +CPD-21657 SMILE CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21657 InChI InChI=1S/C20H32/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,14,16H,6-7,9-10,13,15H2,1-5H3/b17-8+,18-12-,19-11+,20-14+ C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21657 InChIKey UJUWZMUCEGGBOH-FAZZLAFVSA-N Marvin 26.1 7 2026-09-22 +CPD-21658 SMILE C[C@@H]1CCC2[C@@H]3C1CC[C@]1(C)CCC[C@](C)(CC2=C)C31 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21658 InChI InChI=1S/C20H32/c1-13-6-7-15-14(2)12-20(4)10-5-9-19(3)11-8-16(13)17(15)18(19)20/h13,15-18H,2,5-12H2,1,3-4H3/t13-,15?,16?,17-,18?,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21658 InChIKey SRSMHCPRTXUJJM-XSIWCIQTSA-N Marvin 26.1 7 2026-09-22 +CPD-21659 SMILE C[C@@H]1CCC2[C@@H]3C1CC[C@]1(C)CCC[C@](C)(C[C@]2(C)O)C31 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-21659 InChI InChI=1S/C20H34O/c1-13-6-7-15-16-14(13)8-11-18(2)9-5-10-19(3,17(16)18)12-20(15,4)21/h13-17,21H,5-12H2,1-4H3/t13-,14?,15?,16+,17?,18+,19-,20+/m1/s1 C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-21659 InChIKey QMUQTWJCAUSPCE-HJNUCYHWSA-N Marvin 26.1 7 2026-09-22 +CPD-21660 SMILE C[C@H](CCC=C(C)C)[C@@H]1CC[C@@H](C)C2=C1C=C(C)CC2 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21660 InChI InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-17,19H,6,8-12H2,1-5H3/t16-,17-,19+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-21660 InChIKey UICVRWIQUTTXLD-LMMKCTJWSA-N Marvin 26.1 7 2026-09-22 +CPD-21662 SMILE C\C1=C/C[C@H]2[C@@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21662 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14-/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21662 InChIKey BBMLTTOFEBDQIR-BQULMBIYSA-N Marvin 26.1 7 2026-09-22 +CPD-21663 SMILE C\C1=C/C[C@H]2[C@H](C\C(C)=C\CC1)OC(=O)C2=C C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21663 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h6-7,13-14H,3-5,8-9H2,1-2H3/b10-7+,11-6+/t13-,14+/m1/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21663 InChIKey BBMLTTOFEBDQIR-IAJVGIPZSA-N Marvin 26.1 7 2026-09-22 +CPD-21664 SMILE C\C1=C/CC\C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21664 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14-/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-21664 InChIKey HRYLQFBHBWLLLL-NNHLIDDTSA-N Marvin 26.1 7 2026-09-22 +CPD-21665 SMILE C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O C15H21O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21665 InChI InChI=1S/C15H22O3/c1-10-5-4-6-11(2)9-14(16)13(8-7-10)12(3)15(17)18/h6-7,13-14,16H,3-5,8-9H2,1-2H3,(H,17,18)/p-1/b10-7+,11-6+/t13-,14+/m1/s1 C15H21O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21665 InChIKey RSVUVHWOGWOXAY-IAJVGIPZSA-M Marvin 26.1 7 2026-09-22 +CPD-21666 SMILE C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O C15H21O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21666 InChI InChI=1S/C15H22O4/c1-9-5-4-6-10(2)8-13(17)14(12(16)7-9)11(3)15(18)19/h5,8,12-14,16-17H,3-4,6-7H2,1-2H3,(H,18,19)/p-1/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H21O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21666 InChIKey QSQCRXKRLUTFEL-OURLZOILSA-M Marvin 26.1 7 2026-09-22 +CPD-21667 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-21667 InChI InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-21667 InChIKey PDEJECFRCJOMEN-OURLZOILSA-N Marvin 26.1 7 2026-09-22 +CPD-21670 SMILE OC[C@H]1O[C@@H](OC(=O)c2cccc(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C13H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-21670 InChI InChI=1S/C13H16O8/c14-5-8-9(16)10(17)11(18)13(20-8)21-12(19)6-2-1-3-7(15)4-6/h1-4,8-11,13-18H,5H2/t8-,9-,10+,11-,13+/m1/s1 C13H16O8 0 Marvin 26.1 7 2026-09-22 +CPD-21670 InChIKey PCQXEPONZOMDLQ-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +CPD-21671 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-22 +CPD-21671 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-22 +CPD-21671 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-22 +CPD-21672 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(cc(O)c4C(=O)c23)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C42H34O20 -4 Marvin 26.1 7 2026-09-22 +CPD-21672 InChI InChI=1S/C42H36O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-24,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/q-2/p-2/t23-,24-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 C42H34O20 -4 Marvin 26.1 7 2026-09-22 +CPD-21672 InChIKey JZNWYXFKJAPXMZ-VZZBSESQSA-L Marvin 26.1 7 2026-09-22 +CPD-21673 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-22 +CPD-21673 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-22 +CPD-21673 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-22 +CPD-21674 SMILE OC[C@H]1O[C@@H](Oc2cccc3[C-]([C-]4c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c5C(=O)c5c(O)cc(cc45)C([O-])=O)c4cc(CO)cc(O)c4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O C42H37O19 -3 Marvin 26.1 7 2026-09-22 +CPD-21674 InChI InChI=1S/C42H38O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-25,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/q-2/p-1/t24-,25-,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1 C42H37O19 -3 Marvin 26.1 7 2026-09-22 +CPD-21674 InChIKey ICSDYFPNYXASNA-LOJIMRBWSA-M Marvin 26.1 7 2026-09-22 +CPD-21675 SMILE c1ccc2cc3ccccc3cc2c1 C14H10 0 Marvin 26.1 7 2026-09-22 +CPD-21675 InChI InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H C14H10 0 Marvin 26.1 7 2026-09-22 +CPD-21675 InChIKey MWPLVEDNUUSJAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21676 SMILE Oc1cccc2C(=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C15H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21676 InChI InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21)/p-1 C15H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21676 InChIKey FCDLCPWAQCPTKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21677 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-21677 InChI InChI=1S/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H2 C15H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-21677 InChIKey YDQWDHRMZQUTBA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21678 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-22 +CPD-21678 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-22 +CPD-21678 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21679 SMILE Oc1cccc2[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c3cc(cc(O)c3C(=O)c12)C([O-])=O C30H14O10 -4 Marvin 26.1 7 2026-09-22 +CPD-21679 InChI InChI=1S/C30H16O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,31-34H,(H,37,38)(H,39,40)/q-2/p-2 C30H14O10 -4 Marvin 26.1 7 2026-09-22 +CPD-21679 InChIKey HHNAUGXQMNOGMB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21680 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21680 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21680 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21681 SMILE OCc1cc(O)c2C(=O)c3c(O)cccc3[C-]([C-]3c4cccc(O)c4C(=O)c4c(O)cc(cc34)C([O-])=O)c2c1 C30H17O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21681 InChI InChI=1S/C30H18O9/c31-11-12-7-16-22(14-3-1-5-18(32)24(14)28(36)26(16)20(34)8-12)23-15-4-2-6-19(33)25(15)29(37)27-17(23)9-13(30(38)39)10-21(27)35/h1-10,31-35H,11H2,(H,38,39)/q-2/p-1 C30H17O9 -3 Marvin 26.1 7 2026-09-22 +CPD-21681 InChIKey UYADZDVSQSYEBM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21682 SMILE COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O C17H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-21682 InChI InChI=1S/C17H14O7/c1-6-4-7-11(17(24-3)12(6)19)14(21)10-8(13(7)20)5-9(18)16(23-2)15(10)22/h4-5,18-19,22H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-21682 InChIKey RNXZPKOEJUFJON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21683 SMILE COc1cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c(OC)c1OC C19H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-21683 InChI InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3 C19H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-21683 InChIKey ZMDXTRSTKHTSCE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21685 SMILE O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-21685 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6+/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-21685 InChIKey QFBWOLBPVQLZEH-DVKNGEFBSA-M Marvin 26.1 7 2026-09-22 +CPD-21686 SMILE O[C@@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-21686 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-21686 InChIKey QFBWOLBPVQLZEH-VFUOTHLCSA-M Marvin 26.1 7 2026-09-22 +CPD-21687 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=[NH2+] C3H4N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21687 InChI InChI=1S/C3H5N3O4/c4-1(7)5-2(8)6-3(9)10/h(H,9,10)(H4,4,5,6,7,8)/p-1 C3H4N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21687 InChIKey HAKPEUOAOGGSPC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21688 SMILE [O-]C(=O)NC([O-])=[NH+]C([O-])=O C3H2N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21688 InChI InChI=1S/C3H4N2O5/c6-1(4-2(7)8)5-3(9)10/h(H,7,8)(H,9,10)(H2,4,5,6)/p-2 C3H2N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21688 InChIKey OBMKNHGTYMWONF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21689 SMILE [O-]C(=O)CC([O-])=NC([O-])=O C4H2NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-21689 InChI InChI=1S/C4H5NO5/c6-2(1-3(7)8)5-4(9)10/h1H2,(H,5,6)(H,7,8)(H,9,10)/p-3 C4H2NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-21689 InChIKey APFICGNCZDQSFS-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-21690 SMILE [O-]C(=N)N=C([O-])N[N+]([O-])=O C2H2N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-21690 InChI InChI=1S/C2H4N4O4/c3-1(7)4-2(8)5-6(9)10/h(H4,3,4,5,7,8)/p-2 C2H2N4O4 -2 Marvin 26.1 7 2026-09-22 +CPD-21690 InChIKey PDMSYILLGCPHSS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21691 SMILE [O-]C(=O)N=C([O-])N[N+]([O-])=O C2HN3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21691 InChI InChI=1S/C2H3N3O5/c6-1(3-2(7)8)4-5(9)10/h(H,7,8)(H2,3,4,6)/p-2 C2HN3O5 -2 Marvin 26.1 7 2026-09-22 +CPD-21691 InChIKey UPLPXRCZPGNTBL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21692 SMILE CCc1ccc(C)c2ccc(C)c2c1 C14H16 0 Marvin 26.1 7 2026-09-22 +CPD-21692 InChI InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3 C14H16 0 Marvin 26.1 7 2026-09-22 +CPD-21692 InChIKey GXGJIOMUZAGVEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21693 SMILE [O-]C=NC([O-])=N C2H2N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-21693 InChI InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)/p-2 C2H2N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-21693 InChIKey JOWMUPQBELRFRZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21694 SMILE CC([O-])=NC([O-])=N C3H4N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-21694 InChI InChI=1S/C3H6N2O2/c1-2(6)5-3(4)7/h1H3,(H3,4,5,6,7)/p-2 C3H4N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-21694 InChIKey GKRZNOGGALENQJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21696 SMILE CCSCC C4H10S 0 Marvin 26.1 7 2026-09-22 +CPD-21696 InChI InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 C4H10S 0 Marvin 26.1 7 2026-09-22 +CPD-21696 InChIKey LJSQFQKUNVCTIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21697 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-22 +CPD-21697 InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29+/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-22 +CPD-21697 InChIKey BSBSCJRAEMDCHC-CWFDHOKRSA-N Marvin 26.1 7 2026-09-22 +CPD-21699 SMILE CC[C@H](C)[C@@H]1N2[C@H](OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21699 InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23+/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21699 InChIKey AVMSKCRHMKXYOO-QZYXJVABSA-N Marvin 26.1 7 2026-09-22 +CPD-217 SMILE [NH3+]CCC[C@@H]([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-217 InChI InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m1/s1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-217 InChIKey AHLPHDHHMVZTML-SCSAIBSYSA-O Marvin 26.1 7 2026-09-22 +CPD-21702 SMILE OCCC1OCCC(O)O1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-21702 InChI InChI=1S/C6H12O4/c7-3-1-6-9-4-2-5(8)10-6/h5-8H,1-4H2 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-21702 InChIKey CMFSVRNUSJXFLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21703 SMILE OCCC(O)O C3H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-21703 InChI InChI=1S/C3H8O3/c4-2-1-3(5)6/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-21703 InChIKey CSIGAEASXSGNKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21707 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +CPD-21707 InChI InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/p+1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +CPD-21707 InChIKey IGBBBLSQXFDCHI-MIDKXNQYSA-O Marvin 26.1 7 2026-09-22 +CPD-21708 SMILE [NH3+][C@@H](CCCC[NH2+][C@H]1[C@H](O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +CPD-21708 InChI InChI=1S/C12H25N2O10P/c13-6(11(17)18)3-1-2-4-14-8-10(16)9(15)7(24-12(8)19)5-23-25(20,21)22/h6-10,12,14-16,19H,1-5,13H2,(H,17,18)(H2,20,21,22)/p-1/t6-,7+,8+,9+,10+,12+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +CPD-21708 InChIKey DQGDKBLWLUQUMV-MIDKXNQYSA-M Marvin 26.1 7 2026-09-22 +CPD-21711 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C(=O)OP([O-])([O-])=O C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-22 +CPD-21711 InChI InChI=1S/C94H157N8O29P3/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-124-133(120,121)131-134(122,123)130-94-82(100-75(18)106)86(85(79(58-104)127-94)128-93-81(99-74(17)105)84(109)83(108)78(57-103)126-93)125-73(16)89(112)96-71(14)88(111)102-77(92(116)129-132(117,118)119)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,120,121)(H,122,123)(H2,117,118,119)/p-11/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O29P3 -11 Marvin 26.1 7 2026-09-22 +CPD-21711 InChIKey YVDOHCYUJLXIMH-OVTFQNCVSA-C Marvin 26.1 7 2026-09-22 +CPD-21717 SMILE CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCc2cccs2)CC1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD-21717 InChI InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3/p+1 C22H31N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD-21717 InChIKey GGCSSNBKKAUURC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21718 SMILE CCC(=O)N(C1CC[NH+](CCc2ccccc2)CC1)c1ccccc1 C22H29N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21718 InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3/p+1 C22H29N2O 1 Marvin 26.1 7 2026-09-22 +CPD-21718 InChIKey PJMPHNIQZUBGLI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21719 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H](C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-21719 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t19-,20-,22-,23+,24+,25+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-21719 InChIKey OWKGVPXWOHLTSL-LVGZUCAQSA-N Marvin 26.1 7 2026-09-22 +CPD-21722 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21722 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21722 InChIKey DWEXIFLNCXYYAA-QQHSWTODSA-N Marvin 26.1 7 2026-09-22 +CPD-21723 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@]4(C)C=O)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21723 InChI 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InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h8,18,20,22-23,25-26,31H,7,9-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-21729 InChIKey GFGANDKVOKQAGH-FSDUGWFMSA-N Marvin 26.1 7 2026-09-22 +CPD-21730 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21730 InChI InChI=1S/C29H46O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h8,19,21-22,24-25,30H,7,9-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21730 InChIKey MYWAIWDQTCHPTH-USCJBPCASA-M Marvin 26.1 7 2026-09-22 +CPD-21732 SMILE CC(C)CCC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)C3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-22 +CPD-21732 InChI InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3/t19-,20+,22-,23+,25?,26+,27-,28+/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +CPD-21732 InChIKey UIPYFONRKZTOIY-RZKPHVKASA-N Marvin 26.1 7 2026-09-22 +CPD-21734 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21734 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21734 InChIKey UVSRXDFMOZKKGE-FSDUGWFMSA-N Marvin 26.1 7 2026-09-22 +CPD-21735 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21735 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-21735 InChIKey WWTBBRMTEFBUND-FSDUGWFMSA-N Marvin 26.1 7 2026-09-22 +CPD-21736 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21736 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29-/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21736 InChIKey GLCDBDRQLZKKOJ-USCJBPCASA-M Marvin 26.1 7 2026-09-22 +CPD-21739 SMILE CC(C)C(=C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O5 0 Marvin 26.1 7 2026-09-22 +CPD-21739 InChI 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C6H4NO7S -1 Marvin 26.1 7 2026-09-22 +CPD-21754 InChIKey XMCCOOONGGUOLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21756 SMILE C[NH+]1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21756 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1/t13-/m0/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21756 InChIKey VHRSWCTVFBWHKE-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +CPD-21757 SMILE C[NH+]1CCc2cc(O)c(O)cc2C1Cc1ccc(O)c(O)c1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21757 InChI InChI=1S/C17H19NO4/c1-18-5-4-11-8-16(21)17(22)9-12(11)13(18)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,19-22H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21757 InChIKey VHRSWCTVFBWHKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21758 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21758 InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21758 InChIKey ABXZOXDTHTTZJW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21759 SMILE COc1ccc(CC2[NH2+]CCc3cc(OC)c(O)cc23)cc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21759 InChI InChI=1S/C18H21NO4/c1-22-17-4-3-11(8-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21759 InChIKey FVEMXQCEJGGXJB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21760 SMILE C1Oc2cc3CC[n+]4cc5c6OCOc6ccc5cc4-c3cc2O1 C19H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21760 InChI InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1 C19H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21760 InChIKey XYHOBCMEDLZUMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21761 SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21761 InChI InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21761 InChIKey UWEHVAXMSWXKRW-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +CPD-21762 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1OC C20H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21762 InChI InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 C20H18NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21762 InChIKey FPJQGFLUORYYPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21763 SMILE COc1cc2CC[n+]3cc4c5OCOc5ccc4cc3-c2cc1O C19H16NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21763 InChI InChI=1S/C19H15NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,6-9H,4-5,10H2,1H3/p+1 C19H16NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21763 InChIKey BNXZOIDSAUKXGW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21764 SMILE Oc1ccc(CC2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21764 InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21764 InChIKey WZRCQWQRFZITDX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21765 SMILE COc1cc2CC[NH2+]C(Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21765 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21765 InChIKey RHMGJTZOFARRHB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21766 SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)c(O)c3)c2cc1O C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21766 InChI InChI=1S/C17H19NO4/c1-22-17-8-11-4-5-18-13(12(11)9-16(17)21)6-10-2-3-14(19)15(20)7-10/h2-3,7-9,13,18-21H,4-6H2,1H3/p+1/t13-/m1/s1 C17H20NO4 1 Marvin 26.1 7 2026-09-22 +CPD-21766 InChIKey RHMGJTZOFARRHB-CYBMUJFWSA-O Marvin 26.1 7 2026-09-22 +CPD-21767 SMILE COc1cc2[C@H](Cc3ccc(O)cc3)[NH2+]CCc2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21767 InChI InChI=1S/C17H19NO3/c1-21-17-10-14-12(9-16(17)20)6-7-18-15(14)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21767 InChIKey HDQFMSLXNCGZDJ-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +CPD-21768 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C37H53O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21768 InChI InChI=1S/C37H54O4/c1-27(2)13-8-14-28(3)15-9-16-29(4)17-10-18-30(5)19-11-20-31(6)21-12-22-32(7)23-24-33-25-34(37(40)41)26-35(38)36(33)39/h13,15,17,19,21,23,25-26,38-39H,8-12,14,16,18,20,22,24H2,1-7H3,(H,40,41)/p-1/b28-15+,29-17+,30-19+,31-21+,32-23+ C37H53O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21768 InChIKey VEPICJBQCOUQPI-IRVXXIIISA-M Marvin 26.1 7 2026-09-22 +CPD-21769 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C38H55O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21769 InChI InChI=1S/C38H56O4/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-26-35(38(40)41)27-36(42-8)37(34)39/h14,16,18,20,22,24,26-27,39H,9-13,15,17,19,21,23,25H2,1-8H3,(H,40,41)/p-1/b29-16+,30-18+,31-20+,32-22+,33-24+ C38H55O4 -1 Marvin 26.1 7 2026-09-22 +CPD-21769 InChIKey YSZSVGFMAJXGMQ-FRICUITQSA-M Marvin 26.1 7 2026-09-22 +CPD-21770 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C37H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-21770 InChI InChI=1S/C37H56O2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)27-28-35-25-14-26-36(39-8)37(35)38/h14-15,17,19,21,23,25-27,38H,9-13,16,18,20,22,24,28H2,1-8H3/b30-17+,31-19+,32-21+,33-23+,34-27+ C37H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-21770 InChIKey WVPRAWNIVDFQBO-DUBIXASGSA-N Marvin 26.1 7 2026-09-22 +CPD-21771 SMILE CCCCOS([O-])(=O)=O C4H9O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21771 InChI InChI=1S/C4H10O4S/c1-2-3-4-8-9(5,6)7/h2-4H2,1H3,(H,5,6,7)/p-1 C4H9O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21771 InChIKey ZTHQBROSBNNGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21772 SMILE CCCCC(CC)C=O C8H16O 0 Marvin 26.1 7 2026-09-22 +CPD-21772 InChI InChI=1S/C8H16O/c1-3-5-6-8(4-2)7-9/h7-8H,3-6H2,1-2H3 C8H16O 0 Marvin 26.1 7 2026-09-22 +CPD-21772 InChIKey LGYNIFWIKSEESD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21773 SMILE CCCCCOS([O-])(=O)=O C5H11O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21773 InChI InChI=1S/C5H12O4S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3,(H,6,7,8)/p-1 C5H11O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21773 InChIKey ZIRHAFGGEBQZKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21775 SMILE CCCCCCCOS([O-])(=O)=O C7H15O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21775 InChI InChI=1S/C7H16O4S/c1-2-3-4-5-6-7-11-12(8,9)10/h2-7H2,1H3,(H,8,9,10)/p-1 C7H15O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21775 InChIKey MIHVYISIUZTFER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21776 SMILE CCCCCCCCCOS([O-])(=O)=O C9H19O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21776 InChI InChI=1S/C9H20O4S/c1-2-3-4-5-6-7-8-9-13-14(10,11)12/h2-9H2,1H3,(H,10,11,12)/p-1 C9H19O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21776 InChIKey KETHQOOVMIVLCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21777 SMILE C[Se]CC[C@@H]([NH3+])C([O-])=O C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD-21777 InChI InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD-21777 InChIKey RJFAYQIBOAGBLC-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-21778 SMILE COC(=O)CCCCCC(=O)OC C9H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-21778 InChI InChI=1S/C9H16O4/c1-12-8(10)6-4-3-5-7-9(11)13-2/h3-7H2,1-2H3 C9H16O4 0 Marvin 26.1 7 2026-09-22 +CPD-21778 InChIKey SHWINQXIGSEZAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21779 SMILE N=C=N CH2N2 0 Marvin 26.1 7 2026-09-22 +CPD-21779 InChI InChI=1S/CH2N2/c2-1-3/h2-3H CH2N2 0 Marvin 26.1 7 2026-09-22 +CPD-21779 InChIKey VPKDCDLSJZCGKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21781 SMILE Nc1ccc(cc1)[C@@H](O)[C@@H](CO)N=C([O-])C(Cl)Cl C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21781 InChI InChI=1S/C11H14Cl2N2O3/c12-10(13)11(18)15-8(5-16)9(17)6-1-3-7(14)4-2-6/h1-4,8-10,16-17H,5,14H2,(H,15,18)/p-1/t8-,9-/m1/s1 C11H13Cl2N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21781 InChIKey BFLNGKUCFYKCFZ-RKDXNWHRSA-M Marvin 26.1 7 2026-09-22 +CPD-21782 SMILE [NH3+][C@H]1C=C[C@](CC(=O)C([O-])=O)(C=C1)C([O-])=O C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-21782 InChI InChI=1S/C10H11NO5/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6H,5,11H2,(H,13,14)(H,15,16)/p-1/t6-,10+ C10H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-21782 InChIKey OJJQTAMHYLSXHT-XGAOUMNUSA-M Marvin 26.1 7 2026-09-22 +CPD-21783 SMILE Nc1ccc(CC(=O)C([O-])=O)cc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-21783 InChI InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-21783 InChIKey HWDZIRSKXFAMFU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21785 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(N)cc1 C23H37N5O9PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-21786 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])[C@H](O)c1ccc(N)cc1 C23H37N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +CPD-21788 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(Cl)Cl C16H26Cl2N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-21790 SMILE CN(C)c1ccc(C[C@H]([NH3+])C([O-])=O)cc1 C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21790 InChI InChI=1S/C11H16N2O2/c1-13(2)9-5-3-8(4-6-9)7-10(12)11(14)15/h3-6,10H,7,12H2,1-2H3,(H,14,15)/t10-/m0/s1 C11H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-21790 InChIKey USEYFCOAPFGKLX-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-21791 SMILE CC[C@H]1N=C([O-])[C@@H](N=C([O-])c2ncccc2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(cc2)N(C)C)N(C)C(=O)[C@@H]2CCCN2C1=O)c1ccccc1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21791 InChI InChI=1S/C45H54N8O10/c1-6-31-42(59)52-22-11-14-32(52)43(60)51(5)34(24-27-16-18-29(19-17-27)50(3)4)44(61)53-23-20-30(54)25-33(53)39(56)49-37(28-12-8-7-9-13-28)45(62)63-26(2)36(40(57)47-31)48-41(58)38-35(55)15-10-21-46-38/h7-10,12-13,15-19,21,26,31-34,36-37,55H,6,11,14,20,22-25H2,1-5H3,(H,47,57)(H,48,58)(H,49,56)/p-3/t26-,31-,32+,33+,34+,36+,37+/m1/s1 C45H51N8O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21791 InChIKey YGXCETJZBDTKRY-DZCVGBHJSA-K Marvin 26.1 7 2026-09-22 +CPD-21794 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCC[*]C(=O)[C@@H]([NH3+])[C@H](O)c1ccc(NO)cc1 C23H37N5O11PR3 1 Marvin 26.1 7 2026-09-22 +CPD-21795 SMILE Nc1ccc(cc1)[C@@H](O)[C@H]([NH3+])CO C9H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21795 InChI InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/p+1/t8-,9-/m1/s1 C9H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21795 InChIKey HOSHJSFGXZIFCZ-RKDXNWHRSA-O Marvin 26.1 7 2026-09-22 +CPD-21797 SMILE CCC([O-])=N[C@H](CO)[C@H](O)c1ccc(cc1)[N+]([O-])=O C12H15N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21797 InChI InChI=1S/C12H16N2O5/c1-2-11(16)13-10(7-15)12(17)8-3-5-9(6-4-8)14(18)19/h3-6,10,12,15,17H,2,7H2,1H3,(H,13,16)/p-1/t10-,12-/m1/s1 C12H15N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21797 InChIKey LJMULVALRTTYIT-ZYHUDNBSSA-M Marvin 26.1 7 2026-09-22 +CPD-21798 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-21799 SMILE CC(C(=O)CC\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O)C(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C35H49N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-218 SMILE CSCC[C@@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-218 InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-218 InChIKey FFEARJCKVFRZRR-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-21800 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C22H25NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21800 InChI InChI=1S/C22H25NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h7-10,12-13H,6,11H2,1-5H3/b14-12+,15-13+ C22H25NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21800 InChIKey QJCZWAGFDPHLHZ-QUMQEAAQSA-N Marvin 26.1 7 2026-09-22 +CPD-21801 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C21H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21801 InChI InChI=1S/C21H23NO5/c1-13(5-10-19-15(3)20(23)16(4)21(24)27-19)11-14(2)12-17-6-8-18(9-7-17)22(25)26/h6-9,11-12,24H,5,10H2,1-4H3/b13-11+,14-12+ C21H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21801 InChIKey TWLUULBJSDGQQK-PHEQNACWSA-N Marvin 26.1 7 2026-09-22 +CPD-21802 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C27H45O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21802 InChI InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/p-1/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H45O4S -1 Marvin 26.1 7 2026-09-22 +CPD-21802 InChIKey BHYOQNUELFTYRT-DPAQBDIFSA-M Marvin 26.1 7 2026-09-22 +CPD-21803 SMILE COC1=C(C)C(=O)OC(=C1)C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21803 InChI InChI=1S/C19H19NO5/c1-12(10-15-5-7-16(8-6-15)20(22)23)9-13(2)17-11-18(24-4)14(3)19(21)25-17/h5-11H,1-4H3/b12-10+,13-9+ C19H19NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21803 InChIKey INCHGEJHIFBBOR-DSEBWEOJSA-N Marvin 26.1 7 2026-09-22 +CPD-21805 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C/c1ccc(cc1)[N+]([O-])=O C22H23NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21805 InChI InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9-,17-10-/t19-/m1/s1 C22H23NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21805 InChIKey GQKXCBCSVYJUMI-WTEJLRIGSA-N Marvin 26.1 7 2026-09-22 +CPD-21806 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21806 InChI InChI=1S/C28H31NO6/c1-17(11-18(2)13-22-7-9-24(10-8-22)29(31)32)12-19(3)14-23-15-25(34-16-23)27-20(4)26(30)21(5)28(33-6)35-27/h7-14,25H,15-16H2,1-6H3/b17-11+,18-13+,19-12+,23-14-/t25-/m1/s1 C28H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21806 InChIKey IZICQJAGBLBAMJ-QDYRYYKCSA-N Marvin 26.1 7 2026-09-22 +CPD-21807 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H25NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21807 InChI InChI=1S/C22H25NO6/c1-13(11-17-6-8-18(9-7-17)23(26)27)10-14(2)12-19(24)21-15(3)20(25)16(4)22(28-5)29-21/h6-11,19,24H,12H2,1-5H3/b13-11+,14-10+/t19-/m1/s1 C22H25NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21807 InChIKey ROROIGVKZSMGBC-ITYHFVEESA-N Marvin 26.1 7 2026-09-22 +CPD-21808 SMILE COC1=C(C)C(=O)C(C)=C(O1)\C=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C22H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21808 InChI InChI=1S/C22H23NO5/c1-14(6-11-20-16(3)21(24)17(4)22(27-5)28-20)12-15(2)13-18-7-9-19(10-8-18)23(25)26/h6-13H,1-5H3/b11-6+,14-12+,15-13+ C22H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21808 InChIKey YUMXMFAGOLAFEO-XLVOUAESSA-N Marvin 26.1 7 2026-09-22 +CPD-21809 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21809 InChI InChI=1S/C21H32O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19H,5-12H2,1-3H3,(H,23,24,25)/p-1/t15-,16-,17+,18-,19-,20-,21+/m0/s1 C21H31O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21809 InChIKey DIJBBUIOWGGQOP-QGVNFLHTSA-M Marvin 26.1 7 2026-09-22 +CPD-2181 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-2181 InChI InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 C44H84NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-2181 InChIKey SNKAWJBJQDLSFF-NVKMUCNASA-N Marvin 26.1 7 2026-09-22 +CPD-21810 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21810 InChI InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5,15,17-21,25H,4,6-14H2,1-3H3,(H,26,27)/p-1/t15-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H37O3 -1 Marvin 26.1 7 2026-09-22 +CPD-21810 InChIKey HIAJCGFYHIANNA-QIZZZRFXSA-M Marvin 26.1 7 2026-09-22 +CPD-21811 SMILE CC(C)[C@@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C28H47O6S -1 Marvin 26.1 7 2026-09-22 +CPD-21811 InChI InChI=1S/C28H48O6S/c1-16(2)17(3)13-25(29)18(4)21-7-8-22-20-15-26(30)24-14-19(34-35(31,32)33)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29H,7-15H2,1-6H3,(H,31,32,33)/p-1/t17-,18-,19-,20-,21+,22-,23-,24+,25-,27+,28+/m0/s1 C28H47O6S -1 Marvin 26.1 7 2026-09-22 +CPD-21811 InChIKey PJFLQYKMDCABGN-FWIQQJMXSA-M Marvin 26.1 7 2026-09-22 +CPD-21812 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](CC[C@]34C)OS([O-])(=O)=O)[C@@H]1CCC2=O C19H29O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21812 InChI InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13+,14-,15-,16-,18-,19-/m0/s1 C19H29O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21812 InChIKey ZMITXKRGXGRMKS-HLUDHZFRSA-M Marvin 26.1 7 2026-09-22 +CPD-21813 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OS([O-])(=O)=O C19H27O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21813 InChI InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/p-1/t14-,15-,16-,17-,18-,19-/m0/s1 C19H27O5S -1 Marvin 26.1 7 2026-09-22 +CPD-21813 InChIKey WAQBISPOEAOCOG-DYKIIFRCSA-M Marvin 26.1 7 2026-09-22 +CPD-21814 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C43H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21814 InChI InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 C43H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21814 InChIKey BBJQPKLGPMQWBU-JADYGXMDSA-N Marvin 26.1 7 2026-09-22 +CPD-21815 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21815 InChI InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21815 InChIKey NAACPBBQTFFYQB-LJAITQKLSA-N Marvin 26.1 7 2026-09-22 +CPD-21816 SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-21816 InChI InChI=1S/C45H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,17-18,26,35-36,38-42H,7-10,13,16,19-25,27-34H2,1-6H3/b12-11-,15-14-,18-17-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-21816 InChIKey GOHHVMNZYOLIPQ-AEYUOTALSA-N Marvin 26.1 7 2026-09-22 +CPD-21817 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H84O2 0 Marvin 26.1 7 2026-09-22 +CPD-21817 InChI InChI=1S/C49H84O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h11-12,14-15,30,39-40,42-46H,7-10,13,16-29,31-38H2,1-6H3/b12-11-,15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H84O2 0 Marvin 26.1 7 2026-09-22 +CPD-21817 InChIKey YSGVSTJGBYXXIM-GFMQGYSGSA-N Marvin 26.1 7 2026-09-22 +CPD-21818 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C51H90O2 0 Marvin 26.1 7 2026-09-22 +CPD-21818 InChI InChI=1S/C51H90O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-31-49(52)53-44-36-38-50(5)43(40-44)32-33-45-47-35-34-46(42(4)30-28-29-41(2)3)51(47,6)39-37-48(45)50/h14-15,32,41-42,44-48H,7-13,16-31,33-40H2,1-6H3/b15-14-/t42-,44+,45+,46-,47+,48+,50+,51-/m1/s1 C51H90O2 0 Marvin 26.1 7 2026-09-22 +CPD-21818 InChIKey PUKCXSHDVCMMAN-FYGHJIOESA-N Marvin 26.1 7 2026-09-22 +CPD-21819 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-21819 InChI InChI=1S/C49H86O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h14-15,30,39-40,42-46H,7-13,16-29,31-38H2,1-6H3/b15-14-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-21819 InChIKey SQHUGNAFKZZXOT-QXAJUEOOSA-N Marvin 26.1 7 2026-09-22 +CPD-2182 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H80NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-2182 InChI InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,42H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-/t42-/m1/s1 C44H80NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-2182 InChIKey FVXDQWZBHIXIEJ-LNDKUQBDSA-N Marvin 26.1 7 2026-09-22 +CPD-21820 SMILE CCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C33H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-21820 InChI InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1 C33H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-21820 InChIKey FPBODWXATDKICU-FLFWOSPYSA-N Marvin 26.1 7 2026-09-22 +CPD-21821 SMILE CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21821 InChI InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,29+,30-/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-21821 InChIKey CCORPVHYPHHRKB-NXUCFJMCSA-N Marvin 26.1 7 2026-09-22 +CPD-21822 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C45H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-21822 InChI InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 C45H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-21822 InChIKey XHRPOTDGOASDJS-XNTGVSEISA-N Marvin 26.1 7 2026-09-22 +CPD-21823 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C49H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21823 InChI InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,24-23-/t40-,42+,43+,44-,45+,46+,48+,49-/m1/s1 C49H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21823 InChIKey VOEVEGPMRIYYKC-HNJOWPRISA-N Marvin 26.1 7 2026-09-22 +CPD-21824 SMILE CCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C32H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-21824 InChI InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1 C32H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-21824 InChIKey RWTQCZGAMKTBRV-PTHRTHQKSA-N Marvin 26.1 7 2026-09-22 +CPD-21825 SMILE CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C31H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-21825 InChI InChI=1S/C31H52O2/c1-7-9-29(32)33-24-16-18-30(5)23(20-24)12-13-25-27-15-14-26(22(4)11-8-10-21(2)3)31(27,6)19-17-28(25)30/h12,21-22,24-28H,7-11,13-20H2,1-6H3/t22-,24+,25+,26-,27+,28+,30+,31-/m1/s1 C31H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-21825 InChIKey CKDZWMVGDHGMFR-GTPODGLVSA-N Marvin 26.1 7 2026-09-22 +CPD-21826 SMILE CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C37H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-21826 InChI InChI=1S/C37H64O2/c1-7-8-9-10-11-12-13-17-35(38)39-30-22-24-36(5)29(26-30)18-19-31-33-21-20-32(28(4)16-14-15-27(2)3)37(33,6)25-23-34(31)36/h18,27-28,30-34H,7-17,19-26H2,1-6H3/t28-,30+,31+,32-,33+,34+,36+,37-/m1/s1 C37H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-21826 InChIKey LJGMGXXCKVFFIS-IATSNXCDSA-N Marvin 26.1 7 2026-09-22 +CPD-21827 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC([O-])=O C22H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21827 InChI InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/p-1/b7-6-,10-9- C22H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-21827 InChIKey HVGRZDASOHMCSK-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +CPD-21828 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21828 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h8-9,11-12,30-32,36-38,42,53-54H,4-7,10,13-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21828 InChIKey ZLXWEKYVHIYDIY-HCUKIJCOSA-I Marvin 26.1 7 2026-09-22 +CPD-2183 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H76O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2183 InChI InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/p-1/b18-17-/t37-,38+/m0/s1 C40H76O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2183 InChIKey GTCKEWVHTGGUSN-HGWHEPCSSA-M Marvin 26.1 7 2026-09-22 +CPD-21830 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CCCC(C)C C47H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21830 InChI InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,20-21,28,37-38,40-44H,7-10,13,16,19,22-27,29-36H2,1-6H3/b12-11-,15-14-,18-17-,21-20-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 C47H76O2 0 Marvin 26.1 7 2026-09-22 +CPD-21830 InChIKey IMXSFYNMSOULQS-BEDFLICRSA-N Marvin 26.1 7 2026-09-22 +CPD-21831 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C57H110O6 0 Marvin 26.1 7 2026-09-22 +CPD-21831 InChI InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 C57H110O6 0 Marvin 26.1 7 2026-09-22 +CPD-21831 InChIKey DCXXMTOCNZCJGO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21833 SMILE C\C(CC\C(O)=C(/C)\C(\O)=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C41H57N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-21834 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C21H29N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-21835 SMILE C\C(CCC1=C(C)C(=O)C(C)=C(O)O1)=C/C(/C)=C/C(/C)=C/C(/C)=C/c1ccc(cc1)[N+]([O-])=O C27H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21835 InChI InChI=1S/C27H31NO5/c1-17(7-12-25-21(5)26(29)22(6)27(30)33-25)13-18(2)14-19(3)15-20(4)16-23-8-10-24(11-9-23)28(31)32/h8-11,13-16,30H,7,12H2,1-6H3/b17-13+,18-14+,19-15+,20-16+ C27H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21835 InChIKey CELSPYRBTSNTTI-AQWWNALJSA-N Marvin 26.1 7 2026-09-22 +CPD-21836 SMILE COC1=C(C)C(=O)C(C)=C(CC\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c2ccc(cc2)[N+]([O-])=O)O1 C28H33NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21836 InChI InChI=1S/C28H33NO5/c1-18(8-13-26-22(5)27(30)23(6)28(33-7)34-26)14-19(2)15-20(3)16-21(4)17-24-9-11-25(12-10-24)29(31)32/h9-12,14-17H,8,13H2,1-7H3/b18-14+,19-15+,20-16+,21-17+ C28H33NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21836 InChIKey DNKUZPCQKAFHJN-FUPFHJOOSA-N Marvin 26.1 7 2026-09-22 +CPD-21837 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H](O)C\C(C)=C\C(\C)=C\C(\C)=C\C(\C)=C\c1ccc(cc1)[N+]([O-])=O C28H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21837 InChI InChI=1S/C28H33NO6/c1-17(13-19(3)15-23-8-10-24(11-9-23)29(32)33)12-18(2)14-20(4)16-25(30)27-21(5)26(31)22(6)28(34-7)35-27/h8-15,25,30H,16H2,1-7H3/b17-13+,18-12+,19-15+,20-14+/t25-/m1/s1 C28H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21837 InChIKey DKZYQJCEGFWXFH-HVDDNSJDSA-N Marvin 26.1 7 2026-09-22 +CPD-21838 SMILE COC1=C(C)C(=O)C(C)=C(O1)[C@H]1C\C(CO1)=C\c1ccc(cc1)[N+]([O-])=O C19H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21838 InChI InChI=1S/C19H19NO6/c1-11-17(21)12(2)19(24-3)26-18(11)16-9-14(10-25-16)8-13-4-6-15(7-5-13)20(22)23/h4-8,16H,9-10H2,1-3H3/b14-8-/t16-/m1/s1 C19H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21838 InChIKey XENAWSJFNWCPOG-WPMUKRGUSA-N Marvin 26.1 7 2026-09-22 +CPD-21839 SMILE Cc1cc(C)cc(C)c1 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD-21839 InChI InChI=1S/C9H12/c1-7-4-8(2)6-9(3)5-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD-21839 InChIKey AUHZEENZYGFFBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-2184 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2184 InChI InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,28,30,37-38,41-42H,3-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b18-17-,30-28+/t37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2184 InChIKey RKUHYANOZYJDLK-VZRSDKANSA-M Marvin 26.1 7 2026-09-22 +CPD-21840 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(cc1)[N+]([O-])=O C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21840 InChI InChI=1S/C28H39N8O19P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-59-27(41)15-3-5-16(6-4-15)36(42)43)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,47,48)(H,49,50)(H2,29,32,33)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34N8O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-21840 InChIKey MQPUEXKBWYQBOT-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 +CPD-21841 SMILE C[n+]1c2ccccc2nc2ccccc12 C13H11N2 1 Marvin 26.1 7 2026-09-22 +CPD-21841 InChI InChI=1S/C13H11N2/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15/h2-9H,1H3/q+1 C13H11N2 1 Marvin 26.1 7 2026-09-22 +CPD-21841 InChIKey KBZALDXXIMXRBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21842 SMILE COc1ccc(cc1)C(=O)O\C(C#Cc1ccccc1)=C(\[I]1OC(c2ccccc12)(C(F)(F)F)C(F)(F)F)c1ccccc1 C33H21F6IO4 0 Marvin 26.1 7 2026-09-22 +CPD-21842 InChI InChI=1S/C33H21F6IO4/c1-42-25-19-17-24(18-20-25)30(41)43-28(21-16-22-10-4-2-5-11-22)29(23-12-6-3-7-13-23)40-27-15-9-8-14-26(27)31(44-40,32(34,35)36)33(37,38)39/h2-15,17-20H,1H3/b29-28+ C33H21F6IO4 0 Marvin 26.1 7 2026-09-22 +CPD-21842 InChIKey BVBCVQJZGBTRKO-ZQHSETAFSA-N Marvin 26.1 7 2026-09-22 +CPD-21843 SMILE FC(F)(F)S(=O)(=O)[N-]P1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NP1(OC2C(=CC3C=CC=CC3=C2c2c(O1)c(cc1ccccc21)-c1ccc2ccccc2c1)c1ccc2ccccc2c1)=NS(=O)(=O)C(F)(F)F C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21843 InChI InChI=1S/C82H52F6N3O8P2S2/c83-81(84,85)102(92,93)90-100(96-77-69(61-37-33-49-17-1-5-21-53(49)41-61)45-57-25-9-13-29-65(57)73(77)74-66-30-14-10-26-58(66)46-70(78(74)97-100)62-38-34-50-18-2-6-22-54(50)42-62)89-101(91-103(94,95)82(86,87)88)98-79-71(63-39-35-51-19-3-7-23-55(51)43-63)47-59-27-11-15-31-67(59)75(79)76-68-32-16-12-28-60(68)48-72(80(76)99-101)64-40-36-52-20-4-8-24-56(52)44-64/h1-48,57,59,77,79H/q-1 C82H52F6N3O8P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-21843 InChIKey JXNPWZYJWLHHFU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21844 SMILE CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(CO)C6CCC45C)C2C1OC3=O C30H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-21844 InChI InChI=1S/C30H48O4/c1-25(2)13-15-30-16-14-28(5)18(22(30)23(25)34-24(30)33)7-8-20-26(3)11-10-21(32)27(4,17-31)19(26)9-12-29(20,28)6/h18-23,31-32H,7-17H2,1-6H3 C30H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-21844 InChIKey LOUWRHRHUWZUSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21845 SMILE CCC\C=C\CC1CC2\C=C\C(\C)=C\C3C=CC(O)C(O)C3\C(C)=C\C=C\C2C([O-])=N1 C27H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-21845 InChI InChI=1S/C27H37NO3/c1-4-5-6-7-10-22-17-20-13-12-18(2)16-21-14-15-24(29)26(30)25(21)19(3)9-8-11-23(20)27(31)28-22/h6-9,11-16,20-26,29-30H,4-5,10,17H2,1-3H3,(H,28,31)/p-1/b7-6+,11-8+,13-12+,18-16+,19-9+ C27H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-21845 InChIKey FNHBTFMUTRPDSA-MEUVPDGFSA-M Marvin 26.1 7 2026-09-22 +CPD-21846 SMILE CC(C)(C)c1ccc2-c3ccc(cc3C3(c4ccccc4-c4ccc(cc34)-n3c4ccccc4c4ccccc34)c2c1)-n1c2ccccc2c2ccccc12 C53H38N2 0 Marvin 26.1 7 2026-09-22 +CPD-21846 InChI InChI=1S/C53H38N2/c1-52(2,3)33-24-27-37-39-29-26-35(55-50-22-12-7-17-42(50)43-18-8-13-23-51(43)55)32-47(39)53(45(37)30-33)44-19-9-4-14-36(44)38-28-25-34(31-46(38)53)54-48-20-10-5-15-40(48)41-16-6-11-21-49(41)54/h4-32H,1-3H3 C53H38N2 0 Marvin 26.1 7 2026-09-22 +CPD-21846 InChIKey SXGNWWCBWRWKFW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21847 SMILE CC12CC=C3C=C4CCC(O)CC44CCC3(O4)C1CCC2c1ccc2ccncc2c1 C28H31NO2 0 Marvin 26.1 7 2026-09-22 +CPD-21847 InChI InChI=1S/C28H31NO2/c1-26-10-8-22-15-21-4-5-23(30)16-27(21)11-12-28(22,31-27)25(26)7-6-24(26)19-3-2-18-9-13-29-17-20(18)14-19/h2-3,8-9,13-15,17,23-25,30H,4-7,10-12,16H2,1H3 C28H31NO2 0 Marvin 26.1 7 2026-09-22 +CPD-21847 InChIKey MQTJIRVJLIFLLF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21848 SMILE CCCCCCCCCCCCCCCCCCOc1cc(cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC)C(=O)N1C(=O)N(C=C(C)C1=O)C1CC(OP(=O)(OCCC#N)OCC2OC(CC2OP(=O)(OCCC#N)OCC2OC(CC2OC(=O)CCC(C)=O)N2C=C(C)C(=O)N(C(=O)c3cc(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCC)c3)C2=O)N2C=C(C)C([O-])=NC2=O)C(COP(=O)(OCCC#N)OC2CC(OC2COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N2C=C(C)C([O-])=NC2=O)O1 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-22 +CPD-21848 InChI InChI=1S/C194H304N11O38P3/c1-14-20-26-32-38-44-50-56-62-68-73-79-85-91-97-106-130-225-171-139-159(140-172(226-131-107-98-92-86-80-74-69-63-57-51-45-39-33-27-21-15-2)183(171)228-133-109-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-3)189(213)205-187(211)156(10)148-203(193(205)217)180-144-168(176(239-180)152-235-245(219,231-135-111-126-196)241-166-142-177(200-145-153(7)184(208)198-190(200)214)236-173(166)149-229-194(160-113-102-101-103-114-160,161-116-120-163(221-12)121-117-161)162-118-122-164(222-13)123-119-162)243-246(220,232-136-112-127-197)234-151-175-167(143-178(238-175)201-146-154(8)185(209)199-191(201)215)242-244(218,230-134-110-125-195)233-150-174-165(240-181(207)124-115-157(11)206)141-179(237-174)202-147-155(9)186(210)204(192(202)216)188(212)158-137-169(223-128-104-95-89-83-77-71-65-59-53-47-41-35-29-23-17-4)182(227-132-108-99-93-87-81-75-67-61-55-49-43-37-31-25-19-6)170(138-158)224-129-105-96-90-84-78-72-66-60-54-48-42-36-30-24-18-5/h101-103,113-114,116-123,137-140,145-148,165-168,173-180H,14-100,104-112,115,124,128-136,141-144,149-152H2,1-13H3,(H,198,208,214)(H,199,209,215)/p-2 C194H302N11O38P3 -2 Marvin 26.1 7 2026-09-22 +CPD-21848 InChIKey UJDPXXQLWFUVED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-21849 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO16 0 Marvin 26.1 7 2026-09-22 +CPD-21849 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)37(49)21(5)31(47)28(40(52)55-11)36(59-24(8)45)22(6)38(50)42(10,54)15-18(2)33-27-25-26(30(46)20(4)34(27)57-16-56-33)32(48)29(43-39(17)51)19(3)35(25)58-23(7)44/h12-15,21-22,28,31,36-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28+,31+,36?,37+,38-,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-22 +CPD-21849 InChIKey DAQTVVQVNADAHI-IUIPKDSUSA-N Marvin 26.1 7 2026-09-22 +CPD-2185 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP([O-])(=O)OC[C@@H](O)CO C40H72O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2185 InChI InChI=1S/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,28,30,37-38,41-42H,3-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H72O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2185 InChIKey QKKVMRCIRQQMDU-LUGIZMLVSA-M Marvin 26.1 7 2026-09-22 +CPD-21850 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)C1OC(C)=O C42H53NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21850 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)37(57-24(8)44)26-27(34(30)49)33(48)22(6)36-28(26)35(55-16-56-36)19(3)15-42(10,53)39(50)23(7)38(58-25(9)45)29(41(52)54-11)32(47)21(5)31(17)46/h12-15,17,21,23,29,31-32,38-39,46-47,49-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21-,23+,29-,31+,32-,38?,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21850 InChIKey IGDMPTXQUGESNO-MKDMNXCWSA-N Marvin 26.1 7 2026-09-22 +CPD-21851 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21851 InChI InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,29+,30-,32-,37+,40+/m1/s1 C40H51NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21851 InChIKey JDECNKBYILMOLE-YJPXBMRVSA-N Marvin 26.1 7 2026-09-22 +CPD-21852 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21852 InChI InChI=1S/C40H51NO13/c1-16-12-11-13-17(2)39(49)41-29-20(5)38(54-24(9)42)25-26(35(29)48)34(47)23(8)37-27(25)36(52-15-53-37)19(4)14-18(3)31(44)22(7)33(46)28(40(50)51-10)32(45)21(6)30(16)43/h11-14,16,18,21-22,28,30-33,43-46,48H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,19-14-/t16-,18-,21-,22-,28-,30+,31-,32-,33-/m1/s1 C40H51NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21852 InChIKey SFIMJDKEAAKAPV-MQFBWTOGSA-N Marvin 26.1 7 2026-09-22 +CPD-21853 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C40H51NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21853 InChI InChI=1S/C40H51NO15/c1-16-12-11-13-39(8,51)35(47)20(5)29(44)26(38(50)53-10)30(45)21(6)36(48)40(9,52)14-17(2)32-25-23-24(28(43)19(4)33(25)55-15-54-32)31(46)27(41-37(16)49)18(3)34(23)56-22(7)42/h11-14,20-21,26,29-30,35-36,44-48,51-52H,15H2,1-10H3,(H,41,49)/b13-11-,16-12+,17-14-/t20-,21-,26+,29+,30+,35+,36-,39-,40-/m0/s1 C40H51NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21853 InChIKey VFWVBAYZDJRDPD-FTPLPDPLSA-N Marvin 26.1 7 2026-09-22 +CPD-21854 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21854 InChI InChI=1S/C42H53NO15/c1-17-13-12-14-18(2)40(51)43-30-20(4)38(58-25(9)45)26-27(34(30)49)31(46)22(6)37-28(26)36(55-16-56-37)19(3)15-42(10,53)39(50)23(7)33(48)29(41(52)54-11)32(47)21(5)35(17)57-24(8)44/h12-15,17,21,23,29,32-33,35,39,47-50,53H,16H2,1-11H3,(H,43,51)/b13-12-,18-14+,19-15-/t17-,21+,23+,29-,32-,33-,35+,39+,42+/m1/s1 C42H53NO15 0 Marvin 26.1 7 2026-09-22 +CPD-21854 InChIKey HWZKXYATXCLZAG-LSWMSPDASA-N Marvin 26.1 7 2026-09-22 +CPD-21855 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C42H53NO16 0 Marvin 26.1 7 2026-09-22 +CPD-21855 InChI InChI=1S/C42H53NO16/c1-17-13-12-14-41(9,53)38(59-24(8)45)22(6)32(48)28(40(52)55-11)31(47)21(5)37(50)42(10,54)15-18(2)34-27-25-26(30(46)20(4)35(27)57-16-56-34)33(49)29(43-39(17)51)19(3)36(25)58-23(7)44/h12-15,21-22,28,31-32,37-38,47-50,53-54H,16H2,1-11H3,(H,43,51)/b14-12-,17-13+,18-15-/t21-,22-,28-,31+,32+,37-,38+,41-,42-/m0/s1 C42H53NO16 0 Marvin 26.1 7 2026-09-22 +CPD-21855 InChIKey XRODLRUQSITVTH-JVUQFCDJSA-N Marvin 26.1 7 2026-09-22 +CPD-21856 SMILE COC(=O)[C@H]1[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C2=C3C(OCO2)=C(C)C(=O)c2c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)C(=O)[C@@H](C)[C@H]1O)c(C)c(OC(C)=O)c32 C40H49NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21856 InChI InChI=1S/C40H49NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,30,32,37,44,46-48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14-/t16-,20-,22+,27-,30-,32-,37+,40+/m1/s1 C40H49NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21856 InChIKey QFWPUJUVXCUSSX-WXOLCXTFSA-N Marvin 26.1 7 2026-09-22 +CPD-21857 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@@](C)(O)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21857 InChI InChI=1S/C39H47NO14/c1-15-11-10-12-38(8,49)35-20(6)29(44)25(37(48)54-35)28(43)19(5)34(46)39(9,50)13-16(2)31-24-22-23(27(42)18(4)32(24)52-14-51-31)30(45)26(40-36(15)47)17(3)33(22)53-21(7)41/h10-13,19-20,25,28-29,34-35,43-46,49-50H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,16-13-/t19-,20?,25+,28+,29-,34-,35?,38-,39-/m0/s1 C39H47NO14 0 Marvin 26.1 7 2026-09-22 +CPD-21857 InChIKey LMKBJVKXRKQNGU-QODRHMAWSA-N Marvin 26.1 7 2026-09-22 +CPD-21858 SMILE C[C@H](\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)C2=C(CC(C)=C(O)C2)C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(/C)C([O-])=O C36H49NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21858 InChI InChI=1S/C36H51NO10/c1-16(29(39)22(7)31(41)24(9)32(42)23(8)30(40)19(4)13-20(5)36(46)47)11-10-12-17(2)35(45)37-28-21(6)33(43)26-15-27(38)18(3)14-25(26)34(28)44/h10-13,16,19,22-24,29-32,38-42H,14-15H2,1-9H3,(H,37,45)(H,46,47)/p-2/b11-10-,17-12+,20-13+/t16-,19+,22-,23-,24-,29+,30+,31-,32-/m1/s1 C36H49NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21858 InChIKey LACOYXWEZCXDQU-VQKHBQRKSA-L Marvin 26.1 7 2026-09-22 +CPD-21859 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21859 InChI InChI=1S/C36H47NO9/c1-15-11-10-12-16(2)36(46)37-27-20(6)34(44)25-24(35(27)45)14-19(5)31(41)26(25)30(40)18(4)13-17(3)29(39)22(8)33(43)23(9)32(42)21(7)28(15)38/h10-15,17,21-23,28-29,32-33,38-39,41-43H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-13-/t15-,17-,21-,22-,23-,28+,29-,32-,33-/m1/s1 C36H45NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21859 InChIKey SDRVIXWWJSYRMU-GHNWSATFSA-L Marvin 26.1 7 2026-09-22 +CPD-2186 SMILE CCCCCCCCCCCC\C=C\CC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OC[C@@H](O)CO C40H70O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2186 InChI InChI=1S/C40H71O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,28,30,37-38,41-42H,3-4,6,8-10,12,14-16,19-27,29,31-36H2,1-2H3,(H,45,46)/p-1/b7-5-,13-11-,18-17-,30-28+/t37-,38+/m0/s1 C40H70O10P -1 Marvin 26.1 7 2026-09-22 +CPD-2186 InChIKey DSOFJFHIQQEFSK-XVNCUXIASA-M Marvin 26.1 7 2026-09-22 +CPD-21860 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21860 InChI InChI=1S/C37H49NO9/c1-16-12-11-13-17(2)37(46)38-28-21(6)34(44)26-25(35(28)45)15-20(5)36(47-10)27(26)31(41)19(4)14-18(3)30(40)23(8)33(43)24(9)32(42)22(7)29(16)39/h11-16,18,22-24,29-30,32-33,39-40,42-43H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-14-/t16-,18-,22-,23-,24-,29+,30-,32-,33-/m1/s1 C37H48NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21860 InChIKey BKIVYPUERXACBV-IPMVGKMZSA-M Marvin 26.1 7 2026-09-22 +CPD-21861 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C36H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21861 InChI InChI=1S/C36H47NO10/c1-15-11-10-12-16(2)35(46)37-26-19(5)32(43)24-23(33(26)44)13-17(3)28(39)25(24)29(40)18(4)14-36(9,47)34(45)22(8)31(42)21(7)30(41)20(6)27(15)38/h10-15,20-22,27,30-31,34,38-39,41-42,45,47H,1-9H3,(H,37,46)/p-2/b11-10-,16-12+,18-14-/t15-,20-,21-,22+,27+,30-,31+,34+,36+/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21861 InChIKey UIRHEISCQHAHSY-JXIPRUIOSA-L Marvin 26.1 7 2026-09-22 +CPD-21862 SMILE COc1c(C)cc2C(=O)C3=C(C)C(=O)c2c1C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\3 C37H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21862 InChI InChI=1S/C37H49NO10/c1-16-12-11-13-17(2)36(46)38-27-20(5)32(43)25-24(33(27)44)14-18(3)34(48-10)26(25)29(40)19(4)15-37(9,47)35(45)23(8)31(42)22(7)30(41)21(6)28(16)39/h11-16,21-23,28,30-31,35,39,41-42,45,47H,1-10H3,(H,38,46)/p-1/b12-11-,17-13+,19-15-/t16-,21-,22-,23+,28+,30-,31+,35+,37+/m1/s1 C37H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21862 InChIKey FCFQQWYUQXFFRV-YDKOOGADSA-M Marvin 26.1 7 2026-09-22 +CPD-21863 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21863 InChI InChI=1S/C35H45NO9/c1-15-10-9-11-16(2)35(45)36-28-22(8)33(43)26-23(34(28)44)13-19(5)32(42)27(26)31(41)18(4)12-17(3)30(40)21(7)25(38)14-24(37)20(6)29(15)39/h9-13,15,17,20-21,24-25,29-30,37-40,42H,14H2,1-8H3,(H,36,45)/p-2/b10-9-,16-11+,18-12-/t15-,17-,20+,21+,24+,25+,29+,30-/m1/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21863 InChIKey HTLHRKZVFGSCIY-VUCJVVSXSA-L Marvin 26.1 7 2026-09-22 +CPD-21864 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C37H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21864 InChI InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/p-1/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 C37H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21864 InChIKey BTVYFIMKUHNOBZ-ODRIEIDWSA-M Marvin 26.1 7 2026-09-22 +CPD-21865 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OC(=O)CO)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H48NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-21865 InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H48NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-21865 InChIKey OCUBKDJIPNISSD-KTQDUKAHSA-M Marvin 26.1 7 2026-09-22 +CPD-21867 SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +CPD-21868 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21868 InChI InChI=1S/C35H45NO13/c1-13-9-8-10-14(2)33(46)36-20-11-21(38)22-23(30(20)44)29(43)18(6)31-24(22)32(45)35(7,48-31)49-34(47)19(12-37)28(42)17(5)27(41)16(4)26(40)15(3)25(13)39/h8-11,13,15-17,19,25-28,34,37,39-43,47H,12H2,1-7H3,(H,36,46)/p-1/b9-8+,14-10-/t13-,15+,16+,17-,19+,25-,26+,27-,28+,34?,35+/m0/s1 C35H44NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21868 InChIKey DESDUQDVJMSWNX-IQYOUJIFSA-M Marvin 26.1 7 2026-09-22 +CPD-21869 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c4C(=O)[C@](C)(Oc4c(C)c(O)c3C2=O)OC(O)C(C(O)O)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H44NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-21869 InChI InChI=1S/C35H45NO14/c1-12-9-8-10-13(2)32(45)36-18-11-19(37)20-21(29(18)43)28(42)17(6)30-22(20)31(44)35(7,49-30)50-34(48)23(33(46)47)27(41)16(5)26(40)15(4)25(39)14(3)24(12)38/h8-12,14-16,23-27,33-34,38-42,46-48H,1-7H3,(H,36,45)/p-1/b9-8+,13-10-/t12-,14+,15+,16-,23?,24-,25+,26-,27+,34?,35+/m0/s1 C35H44NO14 -1 Marvin 26.1 7 2026-09-22 +CPD-21869 InChIKey QEWZZVDALIYXAU-QNOADIDYSA-M Marvin 26.1 7 2026-09-22 +CPD-2187 SMILE CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O10 0 Marvin 26.1 7 2026-09-22 +CPD-2187 InChI InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-44,47-49H,3-16,19-35H2,1-2H3/b18-17-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H80O10 0 Marvin 26.1 7 2026-09-22 +CPD-2187 InChIKey JBZBYHKCRFIXBI-OTVPKONDSA-N Marvin 26.1 7 2026-09-22 +CPD-21870 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C(O)/[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21870 InChI InChI=1S/C35H45NO12/c1-13-9-8-10-14(2)35(48)36-21-11-22(38)23-24(32(45)19(7)33(46)25(23)34(21)47)31(44)18(6)30(43)20(12-37)29(42)17(5)28(41)16(4)27(40)15(3)26(13)39/h8-11,13,15-17,20,26-29,37,39-43,45-46H,12H2,1-7H3,(H,36,48)/p-2/b9-8+,14-10-,30-18+/t13-,15+,16+,17-,20+,26-,27+,28-,29+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21870 InChIKey FPUQBWFGMDYIKM-QXOOEWLVSA-L Marvin 26.1 7 2026-09-22 +CPD-21871 SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(CCN(CC(C)C)CC5)NC4=C(\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=O)c2c(O)c3C C46H61N4O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21871 InChI InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/p-1/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1 C46H61N4O11 -1 Marvin 26.1 7 2026-09-22 +CPD-21871 InChIKey ATEBXHFBFRCZMA-VXTBVIBXSA-M Marvin 26.1 7 2026-09-22 +CPD-21872 SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C([O-])=O C15H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21872 InChI InChI=1S/C15H19NO6/c1-7(12(18)6-13(19)8(2)15(21)22)14(20)9-3-10(16)5-11(17)4-9/h3-5,7-8,14,17,20H,6,16H2,1-2H3,(H,21,22)/p-1 C15H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21872 InChIKey DUGCNUKEQRWMPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21873 SMILE C[C@H]1\C=C\C=C(\C)/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21873 InChI InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/p-2/b9-8+,16-10-,17-11+/t15-,19+,20+,21-,22+,28-,31+,32-,33+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21873 InChIKey DWSNNJANRGBGNU-SMGNAMCTSA-L Marvin 26.1 7 2026-09-22 +CPD-21874 SMILE [NH3+][C@@H]1CC(=C[C@@H](O)[C@H]1O)C([O-])=O C7H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21874 InChI InChI=1S/C7H11NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4-6,9-10H,1,8H2,(H,11,12)/t4-,5-,6+/m1/s1 C7H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21874 InChIKey GSAKPGCLECHWSP-PBXRRBTRSA-N Marvin 26.1 7 2026-09-22 +CPD-21875 SMILE [NH3+][C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21875 InChI InChI=1S/C7H13NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,9-10,13H,1-2,8H2,(H,11,12)/t3-,4-,5+,7-/m1/s1 C7H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21875 InChIKey PUONUMSZEJGUHG-YCHQMNKZSA-N Marvin 26.1 7 2026-09-22 +CPD-21876 SMILE C[C@@H](CO)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-21876 InChI InChI=1S/C15H26O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8,11-16H,4-7,9H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-21876 InChIKey SIKURLYPEUHJFQ-QTVXIADOSA-N Marvin 26.1 7 2026-09-22 +CPD-21877 SMILE C[C@@H]1CC[C@H]2C(=C)C(=O)OC22[C@@H]3O[C@]3(C)CC[C@@H]12 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-21877 InChI InChI=1S/C15H20O3/c1-8-4-5-11-9(2)12(16)17-15(11)10(8)6-7-14(3)13(15)18-14/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15?/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-21877 InChIKey QWQSMEDUZQDVLA-YPEFZSFTSA-N Marvin 26.1 7 2026-09-22 +CPD-21879 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C35H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21879 InChI InChI=1S/C35H47NO10/c1-14-10-9-11-15(2)35(46)36-22-13-23(37)24-25(32(43)21(8)33(44)26(24)34(22)45)29(40)17(4)12-16(3)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-14,16,18-21,27-28,30-31,33,38-39,41-44H,1-8H3,(H,36,46)/p-1/b10-9-,15-11+,17-12-/t14-,16-,18-,19-,20-,21?,27+,28-,30-,31-,33?/m1/s1 C35H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21879 InChIKey MHOUUNHTVCQAIF-OSTMVVCPSA-M Marvin 26.1 7 2026-09-22 +CPD-2188 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/CCCCCCCC C43H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-2188 InChI InChI=1S/C43H78O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-19,22,36-37,40-44,47-49H,3-16,20-21,23-35H2,1-2H3/b18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-2188 InChIKey RVTDOBUXLKASID-NVMFGSTBSA-N Marvin 26.1 7 2026-09-22 +CPD-21880 SMILE CC1C(O)C2=C3C(=O)C(C)=C(\N=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C(=O)C3=C1O)C2=O C36H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21880 InChI InChI=1S/C36H49NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-22,27-28,30-31,34,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-1/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,22?,27+,28-,30-,31-,34?/m1/s1 C36H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21880 InChIKey YBEYVMNVLYZSJV-OZHJPZIFSA-M Marvin 26.1 7 2026-09-22 +CPD-21882 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21882 InChI InChI=1S/C36H47NO10/c1-14-11-10-12-15(2)36(47)37-26-18(5)32(43)23-24(33(44)22(9)34(45)25(23)35(26)46)29(40)17(4)13-16(3)28(39)20(7)31(42)21(8)30(41)19(6)27(14)38/h10-14,16,19-21,27-28,30-31,38-39,41-42,44-45H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,21-,27+,28-,30-,31-/m1/s1 C36H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21882 InChIKey FZPBPHJIHDRREL-WWQJHQNJSA-L Marvin 26.1 7 2026-09-22 +CPD-21883 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H]([C@H](O)[C@H](C)[C@H]1O)C([O-])=O C39H48NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21883 InChI InChI=1S/C39H49NO13/c1-15-11-10-12-16(2)38(48)40-28-19(5)37(53-23(9)41)24-25(34(28)47)33(46)22(8)36-26(24)35(51-14-52-36)18(4)13-17(3)30(43)21(7)32(45)27(39(49)50)31(44)20(6)29(15)42/h10-13,15,17,20-21,27,29-32,42-45,47H,14H2,1-9H3,(H,40,48)(H,49,50)/p-1/b11-10-,16-12+,18-13-/t15-,17-,20-,21-,27-,29+,30-,31-,32-/m1/s1 C39H48NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21883 InChIKey QOHHXHYFJQJAIQ-SIOOQLFJSA-M Marvin 26.1 7 2026-09-22 +CPD-21885 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC[NH+](C)C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C32H47N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21885 InChI InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/p-1/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1 C32H47N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21885 InChIKey KUFRQPKVAWMTJO-LMZWQJSESA-M Marvin 26.1 7 2026-09-22 +CPD-21886 SMILE CO[C@H]1C[C@H](C)CC2=C(OC)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C29H38N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21886 InChI InChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/p-2/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1 C29H38N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21886 InChIKey QTQAWLPCGQOSGP-KSRBKZBZSA-L Marvin 26.1 7 2026-09-22 +CPD-21887 SMILE CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2NCC=C)\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O C31H44N3O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21887 InChI InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-1/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H44N3O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21887 InChIKey OAKGNIRUXAZDQF-TXHRRWQRSA-M Marvin 26.1 7 2026-09-22 +CPD-21888 SMILE CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1O)C2=O C31H41N3O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21888 InChI InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/p-2/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1 C31H41N3O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21888 InChIKey AYUNIORJHRXIBJ-TXHRRWQRSA-L Marvin 26.1 7 2026-09-22 +CPD-21889 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c4[C@H](O)[C@@](C)(Oc4c(C)c(O)c3C2=O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21889 InChI InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/p-1/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1 C36H44NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21889 InChIKey QWIHJIQXNOWSHR-MIWIPQMRSA-M Marvin 26.1 7 2026-09-22 +CPD-2189 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/CCCCC C43H74O10 0 Marvin 26.1 7 2026-09-22 +CPD-2189 InChI InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3/b13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H74O10 0 Marvin 26.1 7 2026-09-22 +CPD-2189 InChIKey DJVQAKQVQXIHEL-UILGYWMGSA-N Marvin 26.1 7 2026-09-22 +CPD-21890 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21890 InChI InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1 C35H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21890 InChIKey OWRAZHDHNJAEKU-NMCWGSMOSA-L Marvin 26.1 7 2026-09-22 +CPD-21891 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C35H43NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21891 InChI InChI=1S/C35H45NO9/c1-15-11-9-10-12-24(37)36-27-19(5)34(44)25-23(35(27)45)14-18(4)31(41)26(25)30(40)17(3)13-16(2)29(39)21(7)33(43)22(8)32(42)20(6)28(15)38/h9-16,20-22,28-29,32-33,38-39,41-43H,1-8H3,(H,36,37)/p-2/b11-9+,12-10-,17-13+/t15-,16-,20+,21+,22+,28-,29-,32+,33+/m0/s1 C35H43NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21891 InChIKey YIELQFCSZNNHLS-AIGVRGBASA-L Marvin 26.1 7 2026-09-22 +CPD-21892 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21892 InChI InChI=1S/C35H45NO11/c1-14-10-8-9-11-22(38)36-26-16(3)32(44)23-24(33(45)20(7)34(46)25(23)35(26)47)28(40)15(2)12-21(13-37)31(43)19(6)30(42)18(5)29(41)17(4)27(14)39/h8-12,14,17-19,21,27,29-31,37,39,41-43,45-46H,13H2,1-7H3,(H,36,38)/p-2/b10-8+,11-9-,15-12+/t14-,17+,18+,19-,21+,27-,29+,30-,31+/m0/s1 C35H43NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21892 InChIKey DKNKXGMUDKSFMM-RRFXWELOSA-L Marvin 26.1 7 2026-09-22 +CPD-21893 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO13 -2 Marvin 26.1 7 2026-09-22 +CPD-21893 InChI InChI=1S/C37H47NO13/c1-14-11-10-12-15(2)35(48)38-25-17(4)28(41)21-22(29(42)19(6)30(43)23(21)33(25)46)27(40)16(3)13-37(8,50)34(47)20(7)32(45)24(36(49)51-9)31(44)18(5)26(14)39/h10-14,18,20,24,26,31-32,34,39,42-45,47,50H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,16-13-/t14-,18-,20+,24-,26+,31-,32-,34+,37+/m1/s1 C37H45NO13 -2 Marvin 26.1 7 2026-09-22 +CPD-21893 InChIKey JJOHNICSOMSGDB-UOPIZVOHSA-L Marvin 26.1 7 2026-09-22 +CPD-21894 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21894 InChI InChI=1S/C37H47NO12/c1-14-11-10-12-15(2)36(48)38-26-18(5)30(42)22-23(31(43)21(8)32(44)24(22)35(26)47)29(41)17(4)13-16(3)28(40)20(7)34(46)25(37(49)50-9)33(45)19(6)27(14)39/h10-14,16,19-20,25,27-28,33-34,39-40,43-46H,1-9H3,(H,38,48)/p-2/b11-10-,15-12+,17-13-/t14-,16-,19-,20-,25-,27+,28-,33-,34-/m1/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21894 InChIKey GLAXBIHFMNSHDS-PZVRZMQLSA-L Marvin 26.1 7 2026-09-22 +CPD-21895 SMILE CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(\N=C(\[O-])/C(/C)=C/C=C\[C@H](OC)[C@@H](OC([O-])=N)\C(C)=C\[C@H](C)[C@H]1OC)C2=O C30H40N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21895 InChI InChI=1S/C30H42N2O9/c1-16-10-9-11-23(37-5)28(41-30(31)36)18(3)12-17(2)27(40-8)24(38-6)13-19(4)26(39-7)21-14-20(33)15-22(25(21)34)32-29(16)35/h9-12,14-15,17,19,23-24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/p-2/b11-9-,16-10+,18-12+/t17-,19-,23-,24-,26+,27+,28-/m0/s1 C30H40N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21895 InChIKey MCAHMSDENAOJFZ-BVXDHVRPSA-L Marvin 26.1 7 2026-09-22 +CPD-21896 SMILE C[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O C39H51NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21896 InChI InChI=1S/C39H51NO13/c1-16-12-11-13-38(9,49)35(46)21(6)28(42)19(4)29(43)22(7)36(47)39(10,50)14-17(2)32-26-24-25(30(44)20(5)33(26)52-15-51-32)31(45)27(40-37(16)48)18(3)34(24)53-23(8)41/h11-14,19,21-22,28-29,35-36,42-43,45-47,49-50H,15H2,1-10H3,(H,40,48)/b13-11-,16-12+,17-14-/t19-,21+,22+,28+,29+,35-,36+,38+,39+/m1/s1 C39H51NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21896 InChIKey AVGFSNGNDCSOAJ-KALBCGFASA-N Marvin 26.1 7 2026-09-22 +CPD-21897 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=[NH+]\c2c(C)c(OC(C)=O)c3C4=C(OCOC4=C(C)C(=O)c3c2O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C39H51NO12 0 Marvin 26.1 7 2026-09-22 +CPD-21897 InChI InChI=1S/C39H51NO12/c1-16-12-11-13-17(2)38(48)40-28-19(4)36(52-24(9)41)25-26(33(28)46)32(45)22(7)35-27(25)34(50-15-51-35)18(3)14-39(10,49)37(47)23(8)31(44)21(6)30(43)20(5)29(16)42/h11-14,16,20-21,23,29-31,37,42-44,46-47,49H,15H2,1-10H3,(H,40,48)/b12-11-,17-13+,18-14-/t16-,20-,21-,23+,29+,30-,31+,37+,39+/m1/s1 C39H51NO12 0 Marvin 26.1 7 2026-09-22 +CPD-21897 InChIKey QIHHHBBJLJNMPM-MDEBSDSCSA-N Marvin 26.1 7 2026-09-22 +CPD-219 SMILE [NH3+]CCCC[C@@H]([NH3+])C([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-219 InChI InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-219 InChIKey KDXKERNSBIXSRK-RXMQYKEDSA-O Marvin 26.1 7 2026-09-22 +CPD-2190 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/CC C43H70O10 0 Marvin 26.1 7 2026-09-22 +CPD-2190 InChI InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1 C43H70O10 0 Marvin 26.1 7 2026-09-22 +CPD-2190 InChIKey ZRLAOEYZSKXGSL-RZRNQMRLSA-N Marvin 26.1 7 2026-09-22 +CPD-21900 SMILE C[C@@H]1\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C/[C@](C)(O)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C36H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21900 InChI InChI=1S/C36H47NO11/c1-14-11-10-12-15(2)35(47)37-25-17(4)30(42)22-23(31(43)20(7)32(44)24(22)33(25)45)27(39)16(3)13-36(9,48)34(46)21(8)29(41)19(6)28(40)18(5)26(14)38/h10-14,18-19,21,26,28-29,34,38,40-41,43-44,46,48H,1-9H3,(H,37,47)/p-2/b11-10-,15-12+,16-13-/t14-,18-,19-,21+,26+,28-,29+,34+,36+/m1/s1 C36H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21900 InChIKey QYNZTRDCLZDYCC-CPJUCZEHSA-L Marvin 26.1 7 2026-09-22 +CPD-21904 SMILE CC1[C@H](O)[C@H]2[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)/C3=C4C(OCO3)=C(C)C(=O)c3c(O)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@](C)(O)C1OC2=O)c(C)c(OC(C)=O)c43 C39H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21904 InChI InChI=1S/C39H47NO13/c1-15-11-10-12-39(9,49)36-21(7)31(45)26(38(48)53-36)29(43)19(5)28(42)16(2)13-17(3)33-25-23-24(30(44)20(6)34(25)51-14-50-33)32(46)27(40-37(15)47)18(4)35(23)52-22(8)41/h10-13,16,19,21,26,28-29,31,36,42-43,45-46,49H,14H2,1-9H3,(H,40,47)/b12-10-,15-11+,17-13-/t16-,19-,21?,26-,28-,29-,31+,36?,39+/m1/s1 C39H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21904 InChIKey JEUMZVNCPQDNEY-CMAAPBOLSA-N Marvin 26.1 7 2026-09-22 +CPD-21905 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c(OC)c3C(=O)\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O C38H48NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21905 InChI InChI=1S/C38H49NO12/c1-15-12-11-13-16(2)37(48)39-27-19(5)31(43)23-24(35(27)47)34(46)22(8)36(50-9)25(23)30(42)18(4)14-17(3)29(41)21(7)33(45)26(38(49)51-10)32(44)20(6)28(15)40/h11-15,17,20-21,26,28-29,32-33,40-41,44-46H,1-10H3,(H,39,48)/p-1/b12-11-,16-13+,18-14-/t15-,17-,20-,21-,26-,28+,29-,32-,33-/m1/s1 C38H48NO12 -1 Marvin 26.1 7 2026-09-22 +CPD-21905 InChIKey ADYSLUVBNTYVHD-UZIDKVSJSA-M Marvin 26.1 7 2026-09-22 +CPD-21907 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C34H41NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21907 InChI InChI=1S/C34H43NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-19,27-28,30-31,38-39,41-44H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,27-,28-,30+,31+/m0/s1 C34H41NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21907 InChIKey QESARTPORXKNRD-CTYJOEOASA-L Marvin 26.1 7 2026-09-22 +CPD-21908 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C34H44NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21908 InChI InChI=1S/C34H45NO10/c1-14-10-8-9-11-23(37)35-21-13-22(36)24-25(32(43)20(7)33(44)26(24)34(21)45)29(40)16(3)12-15(2)28(39)18(5)31(42)19(6)30(41)17(4)27(14)38/h8-15,17-20,27-28,30-31,33,38-39,41-44H,1-7H3,(H,35,37)/p-1/b10-8+,11-9-,16-12+/t14-,15-,17+,18+,19+,20?,27-,28-,30+,31+,33?/m0/s1 C34H44NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21908 InChIKey YZDQREAOSSBUIO-YFFNHZJVSA-M Marvin 26.1 7 2026-09-22 +CPD-21909 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O)C2=O C34H41NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21909 InChI InChI=1S/C34H43NO9/c1-15-10-8-9-11-25(37)35-23-14-24(36)26-22(34(23)44)13-18(4)31(41)27(26)30(40)17(3)12-16(2)29(39)20(6)33(43)21(7)32(42)19(5)28(15)38/h8-16,19-21,28-29,32-33,38-39,41-43H,1-7H3,(H,35,37)/p-2/b10-8+,11-9-,17-12+/t15-,16-,19+,20+,21+,28-,29-,32+,33+/m0/s1 C34H41NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21909 InChIKey OQKAYVZGBFSDOR-WFXZMPFRSA-L Marvin 26.1 7 2026-09-22 +CPD-21911 SMILE C[C@H]1\C=C\C=C/C(/[O-])=N\C2=C(C)C(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C37H45NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21911 InChI InChI=1S/C37H47NO12/c1-15-11-9-10-12-24(41)38-28-17(3)33(46)25-26(34(47)19(5)35(48)27(25)36(28)49)30(43)16(2)13-23(14-39)32(45)21(7)37(50-22(8)40)20(6)31(44)18(4)29(15)42/h9-13,15,18,20-21,23,29,31-32,37,39,42,44-45,47-48H,14H2,1-8H3,(H,38,41)/p-2/b11-9+,12-10-,16-13+/t15-,18+,20+,21+,23+,29-,31+,32+,37-/m0/s1 C37H45NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21911 InChIKey GNFSCULJDBTWJD-DPPVQPEDSA-L Marvin 26.1 7 2026-09-22 +CPD-21912 SMILE COC(=O)C(C)[C@H]1O[C@H]([C@H](C)[C@@H](O)[C@]1(C)O)[C@H]1[C@H](O)[C@H](C)[C@H](OC1=O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21912 InChI InChI=1S/C37H47NO13/c1-14(11-10-12-15(2)34(45)38-25-17(4)26(40)21-13-22(39)16(3)27(41)23(21)29(25)43)30-18(5)28(42)24(36(47)51-30)31-19(6)32(44)37(8,48)33(50-31)20(7)35(46)49-9/h10-14,18-20,24,28,30-33,39,41-42,44,48H,1-9H3,(H,38,45)/p-1/b11-10-,15-12+/t14-,18+,19+,20?,24-,28-,30-,31-,32-,33-,37+/m1/s1 C37H46NO13 -1 Marvin 26.1 7 2026-09-22 +CPD-21912 InChIKey UTGDCEGAJIBRFD-SAERYZRPSA-M Marvin 26.1 7 2026-09-22 +CPD-21913 SMILE COC(=O)C(\C)=C\C(C)(O)[C@@H]1OC(=O)C2=C[C@H](C)[C@H](O[C@@H]2[C@@H]1C)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N/C1=C(C)C(=O)c2cc(O)c(C)c(O)c2C1=O C37H42NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21913 InChI InChI=1S/C37H43NO11/c1-16(31-18(3)13-24-32(48-31)22(7)33(49-36(24)45)37(8,46)15-19(4)35(44)47-9)11-10-12-17(2)34(43)38-27-21(6)28(40)23-14-25(39)20(5)29(41)26(23)30(27)42/h10-16,18,22,31-33,39,41,46H,1-9H3,(H,38,43)/p-1/b11-10-,17-12+,19-15+/t16-,18+,22+,31-,32-,33-,37-/m1/s1 C37H42NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-21913 InChIKey APMCUXUWQINMKR-PEESCFGISA-M Marvin 26.1 7 2026-09-22 +CPD-21914 SMILE COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\C2=C(OC(C)=O)C(C)(OC)c3c(C2=O)c(O)c(C)c(O)c3C(=O)\C(C)=C\[C@@](C)(O)[C@H](O)[C@@H](C)[C@H]1O C40H52NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-21914 InChI InChI=1S/C40H53NO15/c1-16-13-12-14-17(2)37(51)41-27-34(49)24-26(40(9,55-11)36(27)56-22(7)42)23(30(45)20(5)31(24)46)29(44)18(3)15-39(8,53)35(50)21(6)33(48)25(38(52)54-10)32(47)19(4)28(16)43/h12-16,19,21,25,28,32-33,35,43,45-48,50,53H,1-11H3,(H,41,51)/p-1/b13-12-,17-14+,18-15+/t16-,19-,21+,25-,28-,32-,33-,35-,39-,40?/m1/s1 C40H52NO15 -1 Marvin 26.1 7 2026-09-22 +CPD-21914 InChIKey SRCLPEMZDIGENJ-VTQZRTJZSA-M Marvin 26.1 7 2026-09-22 +CPD-21915 SMILE COC(=O)[C@H]1[C@H]2O[C@H](C(C)c3oc4c(C)c(\[NH+]=C(\[O-])/C(/C)=C/C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)c(O)c1C(=O)C(C)(O)C(=O)c3c41)[C@@](C)(O)[C@H](O)[C@H]2C C37H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21915 InChI InChI=1S/C37H47NO13/c1-13-11-10-12-14(2)34(45)38-23-15(3)27-19-20(26(23)41)31(43)36(7,47)32(44)21(19)29(50-27)18(6)33-37(8,48)30(42)17(5)28(51-33)22(35(46)49-9)25(40)16(4)24(13)39/h10-13,16-18,22,24-25,28,30,33,39-42,47-48H,1-9H3,(H,38,45)/b11-10-,14-12+/t13-,16-,17+,18?,22-,24-,25-,28+,30-,33-,36?,37+/m1/s1 C37H47NO13 0 Marvin 26.1 7 2026-09-22 +CPD-21915 InChIKey LFJYUMJUALTXBI-GFHQBMRKSA-N Marvin 26.1 7 2026-09-22 +CPD-21916 SMILE C[C@H]1[C@@H](O)[C@@H](C)[C@@H]2O[C@@H]1[C@H](C)\C=C/C=C(\C)/C(/[O-])=N\[C@H]1C(=O)c3c(O)c(C)c(O)c4C(=O)[C@](C)(O)[C@H]5[C@H](C)[C@H](O[C@]1(C)C5(O)c34)[C@H]2C C36H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21916 InChI InChI=1S/C36H47NO10/c1-13-11-10-12-14(2)33(43)37-31-26(41)20-22-21(25(40)15(3)24(20)39)32(42)34(8,44)30-19(7)29(47-35(31,9)36(22,30)45)18(6)28-17(5)23(38)16(4)27(13)46-28/h10-13,16-19,23,27-31,38-40,44-45H,1-9H3,(H,37,43)/p-1/b11-10-,14-12+/t13-,16+,17-,18+,19-,23-,27-,28+,29-,30-,31+,34-,35+,36?/m1/s1 C36H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21916 InChIKey WMJXJEAVNOXXGC-BAHUOWDZSA-M Marvin 26.1 7 2026-09-22 +CPD-21917 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H44ClNO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21917 InChI InChI=1S/C40H46ClNO9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 C40H44ClNO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21917 InChIKey AXEGRHYJHHPVDH-UMKVKWLOSA-L Marvin 26.1 7 2026-09-22 +CPD-21918 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cccc(O)c1 C32H48O10 0 Marvin 26.1 7 2026-09-22 +CPD-21918 InChI InChI=1S/C32H48O10/c1-18(11-12-24(38-7)22-9-8-10-23(34)13-22)29-20(3)26-16-32(41-29)30(5,6)15-19(2)31(37,42-32)17-28(36)39-25(21(4)33)14-27(35)40-26/h8-10,13,18-21,24-26,29,33-34,37H,11-12,14-17H2,1-7H3/t18-,19+,20-,21+,24-,25+,26?,29+,31-,32-/m0/s1 C32H48O10 0 Marvin 26.1 7 2026-09-22 +CPD-21918 InChIKey REAZZDPREXHWNV-BUNNSNHRSA-N Marvin 26.1 7 2026-09-22 +CPD-21919 SMILE CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23CC(OC(=O)C[C@@H](OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H](C)O)[C@@H]1C)c1cc(O)ccc1Br C32H47BrO10 0 Marvin 26.1 7 2026-09-22 +CPD-21919 InChI InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26?,29+,31-,32-/m0/s1 C32H47BrO10 0 Marvin 26.1 7 2026-09-22 +CPD-21919 InChIKey RHJPBGWFGOAEID-FAXOFGCBSA-N Marvin 26.1 7 2026-09-22 +CPD-21920 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cc(O)ccc1Br C21H30BrO8 -1 Marvin 26.1 7 2026-09-22 +CPD-21920 InChI InChI=1S/C21H31BrO8/c1-11(5-8-18(29-4)15-9-14(24)6-7-16(15)22)20(12(2)21(27)28)30-19(26)10-17(25)13(3)23/h6-7,9,11-13,17-18,20,23-25H,5,8,10H2,1-4H3,(H,27,28)/p-1/t11-,12+,13+,17+,18-,20+/m0/s1 C21H30BrO8 -1 Marvin 26.1 7 2026-09-22 +CPD-21920 InChIKey ZMDNPAXGEYVRDA-WVQPDWTRSA-M Marvin 26.1 7 2026-09-22 +CPD-21921 SMILE CO[C@@H](CC[C@H](C)[C@@H](OC(=O)C[C@@H](O)[C@@H](C)O)[C@@H](C)C([O-])=O)c1cccc(O)c1 C21H31O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21921 InChI InChI=1S/C21H32O8/c1-12(8-9-18(28-4)15-6-5-7-16(23)10-15)20(13(2)21(26)27)29-19(25)11-17(24)14(3)22/h5-7,10,12-14,17-18,20,22-24H,8-9,11H2,1-4H3,(H,26,27)/p-1/t12-,13+,14+,17+,18-,20+/m0/s1 C21H31O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21921 InChIKey SDQFZZGLPYJDFO-IKZAZAHWSA-M Marvin 26.1 7 2026-09-22 +CPD-21922 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=CC(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H45NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21922 InChI InChI=1S/C40H47NO9/c1-21-11-9-8-10-12-24(4)40(50)41-30-19-33(45)34-29(39(30)49)18-27(7)38(48)35(34)37(47)26(6)17-25(5)36(46)23(3)14-16-28(42)15-13-22(2)32(44)20-31(21)43/h8-14,16-19,21,23,25,28,31,36,42-43,46,48H,15,20H2,1-7H3,(H,41,50)/p-2/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,31-,36-/m0/s1 C40H45NO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21922 InChIKey IFFKOSSIDVBUOW-RFMJUQBQSA-L Marvin 26.1 7 2026-09-22 +CPD-21923 SMILE CC1C(O)C2=C3C(=O)C=C(\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)C3=C1O)C2=O C40H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21923 InChI InChI=1S/C40H49NO10/c1-20-11-9-8-10-12-23(4)40(51)41-28-18-31(45)32-33(37(48)26(7)38(49)34(32)39(28)50)36(47)25(6)17-24(5)35(46)22(3)14-16-27(42)15-13-21(2)30(44)19-29(20)43/h8-14,16-18,20,22,24,26-27,29,35,38,42-43,46,48-49H,15,19H2,1-7H3,(H,41,51)/p-1/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,26?,27-,29-,35-,38?/m0/s1 C40H48NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-21923 InChIKey PSNWZDLWAQOJPU-AOWOKWRISA-M Marvin 26.1 7 2026-09-22 +CPD-21924 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C([O-])C(=O)c3c(cc(C)c(O)c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21924 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-30(44)40-33-37(48)27-18-25(6)36(47)32(31(27)38(49)39(33)50)35(46)24(5)17-23(4)34(45)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,34,41-42,45,47,50H,15,19H2,1-6H3,(H,40,44)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,34-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21924 InChIKey ODRXJBTZWPWLEA-LJEDEYOISA-L Marvin 26.1 7 2026-09-22 +CPD-21925 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(Cl)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C39H42ClNO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21925 InChI InChI=1S/C39H44ClNO9/c1-20-11-9-7-8-10-12-30(45)41-34-33(40)39(50)31-27(38(34)49)18-25(6)37(48)32(31)36(47)24(5)17-23(4)35(46)22(3)14-16-26(42)15-13-21(2)29(44)19-28(20)43/h7-14,16-18,20,22-23,26,28,35,42-43,46,48H,15,19H2,1-6H3,(H,41,45)/p-2/b8-7-,11-9+,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26-,28-,35-/m0/s1 C39H42ClNO9 -2 Marvin 26.1 7 2026-09-22 +CPD-21925 InChIKey PGLCKEFYXCGUGA-HVALYDBYSA-L Marvin 26.1 7 2026-09-22 +CPD-21926 SMILE COC(=O)C(CC1=C2\N=C(\[O-])/C(/C)=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C46H53N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD-21926 InChI InChI=1S/C46H56N2O12/c1-23-13-11-10-12-14-26(4)45(58)48-39-33(21-34(46(59)60-9)47-30(8)49)43(56)37-32(44(39)57)20-29(7)42(55)38(37)41(54)28(6)19-27(5)40(53)25(3)16-18-31(50)17-15-24(2)36(52)22-35(23)51/h10-16,18-20,23,25,27,31,34-35,40,50-51,53,55H,17,21-22H2,1-9H3,(H,47,49)(H,48,58)/p-3/b12-10-,13-11+,18-16+,24-15+,26-14-,28-19+/t23-,25-,27-,31-,34?,35-,40-/m0/s1 C46H53N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD-21926 InChIKey DBUUKQFIQPYKHQ-YMXWPPIMSA-K Marvin 26.1 7 2026-09-22 +CPD-21927 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C45H50N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21927 InChI InChI=1S/C45H54N2O12/c1-22-12-10-9-11-13-25(4)44(57)47-38-32(20-33(45(58)59)46-29(8)48)42(55)36-31(43(38)56)19-28(7)41(54)37(36)40(53)27(6)18-26(5)39(52)24(3)15-17-30(49)16-14-23(2)35(51)21-34(22)50/h9-15,17-19,22,24,26,30,33-34,39,49-50,52,54H,16,20-21H2,1-8H3,(H,46,48)(H,47,57)(H,58,59)/p-4/b11-9-,12-10+,17-15+,23-14+,25-13-,27-18+/t22-,24-,26-,30-,33-,34-,39-/m0/s1 C45H50N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21927 InChIKey MIBDVEGTNAHMJJ-CDFLJSJASA-J Marvin 26.1 7 2026-09-22 +CPD-21928 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(C[C@H](N=C(C)[O-])C([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H48N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21928 InChI InChI=1S/C44H52N2O12/c1-22-12-10-8-9-11-13-35(51)46-38-31(20-32(44(57)58)45-28(7)47)42(55)36-30(43(38)56)19-27(6)41(54)37(36)40(53)26(5)18-25(4)39(52)24(3)15-17-29(48)16-14-23(2)34(50)21-33(22)49/h8-15,17-19,22,24-25,29,32-33,39,48-49,52,54H,16,20-21H2,1-7H3,(H,45,47)(H,46,51)(H,57,58)/p-4/b9-8-,12-10+,13-11-,17-15+,23-14+,26-18+/t22-,24-,25-,29-,32-,33-,39-/m0/s1 C44H48N2O12 -4 Marvin 26.1 7 2026-09-22 +CPD-21928 InChIKey REJCNFALXGOYCP-LPRQVHFZSA-J Marvin 26.1 7 2026-09-22 +CPD-21929 SMILE COC(=O)[C@H](CC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O)N=C(C)[O-] C45H51N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD-21929 InChI InChI=1S/C45H54N2O12/c1-23-13-11-9-10-12-14-36(52)47-39-32(21-33(45(58)59-8)46-29(7)48)43(56)37-31(44(39)57)20-28(6)42(55)38(37)41(54)27(5)19-26(4)40(53)25(3)16-18-30(49)17-15-24(2)35(51)22-34(23)50/h9-16,18-20,23,25-26,30,33-34,40,49-50,53,55H,17,21-22H2,1-8H3,(H,46,48)(H,47,52)/p-3/b10-9-,13-11+,14-12-,18-16+,24-15+,27-19+/t23-,25-,26-,30-,33-,34-,40-/m0/s1 C45H51N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD-21929 InChIKey BXEIHCOVVQKNLH-SDYWITDGSA-K Marvin 26.1 7 2026-09-22 +CPD-21930 SMILE COC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21930 InChI InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21930 InChIKey LTHCNGAEDWPRCS-WSZSHKSRSA-L Marvin 26.1 7 2026-09-22 +CPD-21931 SMILE CSC1=C2\N=C(\[O-])/C=C\C=C/C=C/[C@H](C)[C@@H](O)CC(=O)\C(C)=C\C[C@H](O)\C=C\[C@H](C)[C@H](O)[C@@H](C)\C=C(C)\C(=O)c3c([O-])c(C)cc(C2=O)c3C1=O C40H45NO9S -2 Marvin 26.1 7 2026-09-22 +CPD-21931 InChI InChI=1S/C40H47NO9S/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/p-2/b9-8-,12-10+,13-11-,17-15+,22-14+,25-18+/t21-,23-,24-,27-,29-,35-/m0/s1 C40H45NO9S -2 Marvin 26.1 7 2026-09-22 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InChI=1S/C39H45NO11/c1-19-11-9-7-8-10-12-28(44)40-32-37(49)31-29(38(50)39(32)51)30(35(47)24(6)36(31)48)34(46)23(5)17-22(4)33(45)21(3)14-16-25(41)15-13-20(2)27(43)18-26(19)42/h7-14,16-17,19,21-22,25-26,33,41-42,45,47-48,51H,15,18H2,1-6H3,(H,40,44)/p-2/b8-7+,11-9-,12-10-,16-14+,20-13+,23-17+/t19-,21-,22-,25+,26-,33-/m0/s1 C39H43NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21933 InChIKey PPMONBLOIUELRU-PFEGTFBZSA-L Marvin 26.1 7 2026-09-22 +CPD-21934 SMILE C[C@H]1\C=C/C=C/C=C\C(\[O-])=N/C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@H](O)C\C=C(C)\C(=O)C[C@@H]1O C39H43NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-21934 InChI InChI=1S/C39H45NO10/c1-20-11-9-7-8-10-12-31(45)40-27-18-30(44)32-33(37(48)25(6)38(49)34(32)39(27)50)36(47)24(5)17-23(4)35(46)22(3)14-16-26(41)15-13-21(2)29(43)19-28(20)42/h7-14,16-18,20,22-23,26,28,35,41-42,46,48-49H,15,19H2,1-6H3,(H,40,45)/p-2/b8-7+,11-9-,12-10-,16-14+,21-13+,24-17+/t20-,22-,23-,26+,28-,35-/m0/s1 C39H43NO10 -2 Marvin 26.1 7 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InChI=1S/C25H33NO6/c1-15-6-5-7-24(32-4)23(30)13-21(28)16(2)9-17(3)22(29)14-25(31)26-19-10-18(8-15)11-20(27)12-19/h5-7,9-12,16,21-22,24,27-29H,8,13-14H2,1-4H3,(H,26,31)/b7-5+,15-6+,17-9+/t16-,21-,22-,24+/m0/s1 C25H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21936 InChIKey YGIOUPVSUFMGBC-DTHPZREMSA-N Marvin 26.1 7 2026-09-22 +CPD-21937 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2cc(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C33H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21937 InChI InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/p-1/b9-8+,16-10-/t15-,18+,19+,20+,25-,27-,28+,31+,33-/m0/s1 C33H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-21937 InChIKey RRHNEUNNHGSOGZ-XNAUDBNZSA-M Marvin 26.1 7 2026-09-22 +CPD-21938 SMILE C[C@@H](\C=C\C=C(\C)/C(/[O-])=N/C1=CC(=O)c2c(C([O-])=O)c(O)c(C)c(O)c2C1=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C34H41NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21938 InChI InChI=1S/C34H43NO11/c1-14(26(37)17(4)27(38)19(6)31-16(3)22-11-12-34(7,45-22)46-31)9-8-10-15(2)32(42)35-20-13-21(36)23-24(30(20)41)28(39)18(5)29(40)25(23)33(43)44/h8-10,13-14,16-17,19,22,26-27,31,37-40H,11-12H2,1-7H3,(H,35,42)(H,43,44)/p-2/b9-8+,15-10-/t14-,16+,17+,19+,22-,26-,27+,31+,34-/m0/s1 C34H41NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-21938 InChIKey KSQQXAPHRYWPPL-DMAGIEAQSA-L Marvin 26.1 7 2026-09-22 +CPD-21939 SMILE C[C@@H](\C=C\C=C(\C)C(O)=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H37NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21939 InChI InChI=1S/C22H37NO5/c1-12(8-7-9-13(2)21(23)26)18(24)15(4)19(25)16(5)20-14(3)17-10-11-22(6,27-17)28-20/h7-9,12,14-20,24-25H,10-11H2,1-6H3,(H2,23,26)/b8-7+,13-9-/t12-,14+,15+,16+,17-,18-,19+,20+,22-/m0/s1 C22H37NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21939 InChIKey GRVRRAOIXXYICO-XVBWCICRSA-N Marvin 26.1 7 2026-09-22 +CPD-21940 SMILE C[C@@H](\C=C\C=C(\CO)C([O-])=N)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H]1O[C@@]2(C)CC[C@H](O2)[C@H]1C C22H36NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21940 InChI InChI=1S/C22H37NO6/c1-12(7-6-8-16(11-24)21(23)27)18(25)14(3)19(26)15(4)20-13(2)17-9-10-22(5,28-17)29-20/h6-8,12-15,17-20,24-26H,9-11H2,1-5H3,(H2,23,27)/p-1/b7-6+,16-8-/t12-,13+,14+,15+,17-,18-,19+,20+,22-/m0/s1 C22H36NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21940 InChIKey QWSYKJZSJYRUSS-RGQYTZIJSA-M Marvin 26.1 7 2026-09-22 +CPD-21941 SMILE Cc1c(O)cc2C(=O)C=CC(=O)c2c1O C11H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-21941 InChI InChI=1S/C11H8O4/c1-5-9(14)4-6-7(12)2-3-8(13)10(6)11(5)15/h2-4,14-15H,1H3 C11H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-21941 InChIKey RGDSQYUDRQKAPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21942 SMILE Cc1c(O)cc2C(=O)C=C([O-])C(=O)c2c1O C11H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21942 InChI InChI=1S/C11H8O5/c1-4-6(12)2-5-7(13)3-8(14)11(16)9(5)10(4)15/h2-3,12,14-15H,1H3/p-1 C11H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-21942 InChIKey DVEXZXAMOKCYGY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-21943 SMILE C[C@H]1\C=C\C=C(\CO)/C(/[O-])=N\C2=CC(=O)c3c(C2=O)c(O)c(C)c([O-])c3C(=O)\C(C)=C\[C@H](CO)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O C35H43NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21943 InChI InChI=1S/C35H45NO12/c1-14-8-7-9-20(12-37)35(48)36-22-11-23(39)24-25(32(45)19(6)33(46)26(24)34(22)47)28(41)15(2)10-21(13-38)31(44)18(5)30(43)17(4)29(42)16(3)27(14)40/h7-11,14,16-18,21,27,29-31,37-38,40,42-46H,12-13H2,1-6H3,(H,36,48)/p-2/b8-7+,15-10+,20-9-/t14-,16+,17+,18-,21+,27-,29+,30-,31+/m0/s1 C35H43NO12 -2 Marvin 26.1 7 2026-09-22 +CPD-21943 InChIKey IAOQDOADNPZWMS-BQGKYDTKSA-L Marvin 26.1 7 2026-09-22 +CPD-21945 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C44H51N2O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21945 InChI InChI=1S/C44H54N2O10/c1-23-12-10-9-11-13-26(4)44(56)46-38-32(18-19-45-30(8)47)42(54)36-33(43(38)55)21-29(7)41(53)37(36)40(52)28(6)20-27(5)39(51)25(3)15-17-31(48)16-14-24(2)35(50)22-34(23)49/h9-15,17,20-21,23,25,27,31,34,39,48-49,51,53H,16,18-19,22H2,1-8H3,(H,45,47)(H,46,56)/p-3/b11-9-,12-10+,17-15+,24-14+,26-13-,28-20+/t23-,25-,27-,31-,34-,39-/m0/s1 C44H51N2O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21945 InChIKey CHIKDPVEPHBPNF-ZCPMADPISA-K Marvin 26.1 7 2026-09-22 +CPD-21946 SMILE C[C@H]1\C=C\C=C/C=C\C(\[O-])=N/C2=C(CCN=C(C)[O-])C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C43H49N2O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21946 InChI InChI=1S/C43H52N2O10/c1-23-12-10-8-9-11-13-35(50)45-38-31(18-19-44-29(7)46)42(54)36-32(43(38)55)21-28(6)41(53)37(36)40(52)27(5)20-26(4)39(51)25(3)15-17-30(47)16-14-24(2)34(49)22-33(23)48/h8-15,17,20-21,23,25-26,30,33,39,47-48,51,53H,16,18-19,22H2,1-7H3,(H,44,46)(H,45,50)/p-3/b9-8-,12-10+,13-11-,17-15+,24-14+,27-20+/t23-,25-,26-,30-,33-,39-/m0/s1 C43H49N2O10 -3 Marvin 26.1 7 2026-09-22 +CPD-21946 InChIKey XACZBMXLGMJGCG-ZXPHLAJLSA-K Marvin 26.1 7 2026-09-22 +CPD-21947 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(N)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C40H46N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21947 InChI InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/p-2/b10-8-,11-9+,16-14+,21-13+,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1 C40H46N2O9 -2 Marvin 26.1 7 2026-09-22 +CPD-21947 InChIKey JUWFHSXVGJIUPA-UMKVKWLOSA-L Marvin 26.1 7 2026-09-22 +CPD-21948 SMILE C[C@H]1\C=C\C=C/C=C(/C)\C(\[O-])=N/C2=C(SCC([O-])=O)C(=O)c3c(cc(C)c([O-])c3C(=O)\C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)\C=C\[C@@H](O)C\C=C(C)\C(=O)C[C@@H]1O)C2=O C42H46NO11S -3 Marvin 26.1 7 2026-09-22 +CPD-21948 InChI InChI=1S/C42H49NO11S/c1-21-11-9-8-10-12-24(4)42(54)43-35-39(52)29-18-27(7)38(51)34(33(29)40(53)41(35)55-20-32(47)48)37(50)26(6)17-25(5)36(49)23(3)14-16-28(44)15-13-22(2)31(46)19-30(21)45/h8-14,16-18,21,23,25,28,30,36,44-45,49,51H,15,19-20H2,1-7H3,(H,43,54)(H,47,48)/p-3/b10-8-,11-9+,16-14+,22-13+,24-12-,26-17+/t21-,23-,25-,28-,30-,36-/m0/s1 C42H46NO11S -3 Marvin 26.1 7 2026-09-22 +CPD-21948 InChIKey ABYOOPVZTWKBKI-ZLQLBYQISA-K Marvin 26.1 7 2026-09-22 +CPD-21950 SMILE COc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-21950 InChI InChI=1S/C13H18O7/c1-18-7-4-2-3-5-8(7)19-13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13-/m1/s1 C13H18O7 0 Marvin 26.1 7 2026-09-22 +CPD-21950 InChIKey WBZPEZUBVIAKKS-UJPOAAIJSA-N Marvin 26.1 7 2026-09-22 +CPD-21955 SMILE CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1OC(=O)CC(C)C C22H38O13 0 Marvin 26.1 7 2026-09-22 +CPD-21955 InChI InChI=1S/C22H38O13/c1-10(2)5-14(26)32-18-13(8-24)31-21(17(29)19(18)33-15(27)6-11(3)4)35-22(9-25)20(30)16(28)12(7-23)34-22/h10-13,16-21,23-25,28-30H,5-9H2,1-4H3/t12-,13-,16-,17-,18-,19-,20+,21-,22+/m1/s1 C22H38O13 0 Marvin 26.1 7 2026-09-22 +CPD-21955 InChIKey KKWBWWBKDSKQBN-POETZREFSA-N Marvin 26.1 7 2026-09-22 +CPD-21956 SMILE CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C C45H74O11 0 Marvin 26.1 7 2026-09-22 +CPD-21956 InChI 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2026-09-22 +CPD-21970 InChIKey YJWMFHPNMJTZFU-FMBBAJRWSA-M Marvin 26.1 7 2026-09-22 +CPD-21971 SMILE CO[C@@H]1CC([O-])=NC2=CC(=O)C=C(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)C2=O C36H46N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21971 InChI InChI=1S/C36H48N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-2/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H46N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-21971 InChIKey WWUVMHRJRCRFSL-UOZMSBJPSA-L Marvin 26.1 7 2026-09-22 +CPD-21972 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2O C36H49N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21972 InChI InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/p-1/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1 C36H49N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-21972 InChIKey VVJDHJZQBGWPEQ-UOZMSBJPSA-M Marvin 26.1 7 2026-09-22 +CPD-21973 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c2 C36H49N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21973 InChI InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(40)23-31(44-4)18-11-6-5-7-12-19-32(25(2)34(24)41)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39,41H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,40)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,31-,32-,34-/m0/s1 C36H49N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21973 InChIKey WACCDLYIHBADOZ-KOPFIVEKSA-M Marvin 26.1 7 2026-09-22 +CPD-21974 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c2 C34H47N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21974 InChI InChI=1S/C34H48N2O7/c1-22(2)17-31(38)35-25(5)34(41)43-30-16-11-9-7-8-10-15-29(42-6)21-32(39)36-27-18-26(19-28(37)20-27)14-12-13-23(3)33(40)24(30)4/h7-11,13,15,18-20,22,24-25,29-30,33,37,40H,12,14,16-17,21H2,1-6H3,(H,35,38)(H,36,39)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,29-,30-,33-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-21974 InChIKey JPHBJDDGVQSIGJ-SDTWVATMSA-M Marvin 26.1 7 2026-09-22 +CPD-21975 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H50N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-21975 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,25-27,30,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-21975 InChIKey BBFVITYLYUBERZ-YBGWSFHOSA-M Marvin 26.1 7 2026-09-22 +CPD-21976 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)c1scnc1c2 C37H48N3O6S -1 Marvin 26.1 7 2026-09-22 +CPD-21976 InChI InChI=1S/C37H49N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14,18,20-21,23,25-27,30,32,34,42H,8-10,13,15-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H48N3O6S -1 Marvin 26.1 7 2026-09-22 +CPD-21976 InChIKey IUWNNILBVCYWQD-UTYCTNCUSA-M Marvin 26.1 7 2026-09-22 +CPD-21977 SMILE C[C@H]1[C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@@H]1O)c2 C25H33NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21977 InChI InChI=1S/C25H33NO5/c1-17-9-8-10-19-13-20(15-22(28)14-19)26-24(30)16-21(27)11-6-4-3-5-7-12-23(29)18(2)25(17)31/h3-7,9,11,13-15,18,21,23,25,27-29,31H,8,10,12,16H2,1-2H3,(H,26,30)/b4-3+,7-5+,11-6+,17-9-/t18-,21-,23-,25-/m0/s1 C25H33NO5 0 Marvin 26.1 7 2026-09-22 +CPD-21977 InChIKey KXWDPYXMNSFEBO-OOQGWFPMSA-N Marvin 26.1 7 2026-09-22 +CPD-21978 SMILE C=CCc1ccc2OCOc2c1 C10H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-21978 InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2 C10H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-21978 InChIKey ZMQAAUBTXCXRIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21979 SMILE C[NH2+]C(C)Cc1ccc2OCOc2c1 C11H16NO2 1 Marvin 26.1 7 2026-09-22 +CPD-21979 InChI InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-22 +CPD-21979 InChIKey SHXWCVYOXRDMCX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-21980 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1 C32H38O12 0 Marvin 26.1 7 2026-09-22 +CPD-21980 InChI InChI=1S/C32H38O12/c1-37-22-8-16(6-7-21(22)34)28(35)27(13-33)44-32-25(40-4)11-18(12-26(32)41-5)31-20-15-42-30(19(20)14-43-31)17-9-23(38-2)29(36)24(10-17)39-3/h6-12,19-20,27-28,30-31,33-36H,13-15H2,1-5H3 C32H38O12 0 Marvin 26.1 7 2026-09-22 +CPD-21980 InChIKey FITCDKVKQIBVRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21981 SMILE COc1cc(\C=C\CO)cc2C(CO)C(Oc12)c1cc(OC)c(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-22 +CPD-21981 InChI InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+ C31H36O11 0 Marvin 26.1 7 2026-09-22 +CPD-21981 InChIKey LCXGTSCVCJANHX-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +CPD-21982 SMILE COc1cc(ccc1O)C(O)C(CO)Oc1c(OC)cc(cc1OC)C1OCC2C1COC2c1ccc(O)c(OC)c1 C31H36O11 0 Marvin 26.1 7 2026-09-22 +CPD-21982 InChI InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 C31H36O11 0 Marvin 26.1 7 2026-09-22 +CPD-21982 InChIKey DVTIDVKFFJRCAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21983 SMILE C\C(=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21983 InChI InChI=1S/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1 C11H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-21983 InChIKey ZMELGIPFIBWPHX-GMLQCYRESA-N Marvin 26.1 7 2026-09-22 +CPD-21985 SMILE COc1cc2[C@H]3Cc4ccc(OC)c(OC)c4CN3CCc2cc1O C20H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21985 InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-19(24-2)17(22)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m1/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-21985 InChIKey BMCZTYDZHNTKPR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +CPD-21986 SMILE CC(CCO)CCCC(C)(C)O C10H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-21986 InChI InChI=1S/C10H22O2/c1-9(6-8-11)5-4-7-10(2,3)12/h9,11-12H,4-8H2,1-3H3 C10H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-21986 InChIKey FPCCDPXRNNVUOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-21987 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CC[C@H](O)C1(C)C C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-21987 InChI InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-26-36-34(5)22-15-29-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-27-37-35(6)25-28-38(41)40(37,9)10/h11-14,16-21,23-24,26-27,38,41H,15,22,25,28-29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,27-24+,30-16+,31-17+,32-20+,33-21+/t38-/m0/s1 C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-21987 InChIKey KOTBWDXNYNTNIY-MAUNZTJLSA-N Marvin 26.1 7 2026-09-22 +CPD-21988 SMILE O[C@H]1CC[NH+]2C[C@H]3C[C@@H](CN4C=CC(=O)CC34)C2C1 C15H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21988 InChI InChI=1S/C15H22N2O2/c18-12-1-3-16-8-10-5-11(14(16)6-12)9-17-4-2-13(19)7-15(10)17/h1,3,10-11,13-15,19H,2,4-9H2/p+1/t10-,11+,13-,14?,15?/m0/s1 C15H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-21988 InChIKey WADQXAAHRPKPQW-XIPKSVHMSA-O Marvin 26.1 7 2026-09-22 +CPD-21989 SMILE COc1ccc2C[C@@H]3[C@@H]4CC[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21989 InChI InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/p+1/t11-,12+,13-,17-,18-/m0/s1 C18H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-21989 InChIKey RBOXVHNMENFORY-DNJOTXNNSA-O Marvin 26.1 7 2026-09-22 +CPD-21990 SMILE [NH3+][C@@H](COC(=O)CCC([O-])=O)C([O-])=O C7H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21990 InChI InChI=1S/C7H11NO6/c8-4(7(12)13)3-14-6(11)2-1-5(9)10/h4H,1-3,8H2,(H,9,10)(H,12,13)/p-1/t4-/m0/s1 C7H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-21990 InChIKey ZAHSBRLHJRVFAU-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-21992 SMILE [NH3+][C@@H](Cn1cncn1)C([O-])=O C5H8N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-21992 InChI InChI=1S/C5H8N4O2/c6-4(5(10)11)1-9-3-7-2-8-9/h2-4H,1,6H2,(H,10,11)/t4-/m0/s1 C5H8N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-21992 InChIKey XVWFTOJHOHJIMQ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-21994 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC C42H83NO3 0 Marvin 26.1 7 2026-09-22 +CPD-21994 InChI InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h35,37,40-41,44-45H,3-34,36,38-39H2,1-2H3,(H,43,46)/b37-35+/t40-,41+/m0/s1 C42H83NO3 0 Marvin 26.1 7 2026-09-22 +CPD-21994 InChIKey ZJVVOYPTFQEGPH-AUTSUKAISA-N Marvin 26.1 7 2026-09-22 +CPD-21997 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)C(O)\C=C\CCCCCCCCCCCCC C42H82NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21997 InChI InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(46)42(47)43-39(38-44)40(45)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-41,44-46H,3-33,35,37-38H2,1-2H3,(H,43,47)/p-1/b36-34+/t39-,40?,41?/m0/s1 C42H82NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21997 InChIKey WAYLDHLWVYQNSQ-PKPYTYOASA-M Marvin 26.1 7 2026-09-22 +CPD-21998 SMILE CCCCCCCCCCCCCCCCCCCCCCC(O)C([O-])=N[C@@H](CO)[C@H](O)\C=C\[C@H](O)CCCCCCCCCCCC C42H82NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-21998 InChI InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(47)42(48)43-39(37-44)40(46)36-35-38(45)33-31-29-27-25-14-12-10-8-6-4-2/h35-36,38-41,44-47H,3-34,37H2,1-2H3,(H,43,48)/p-1/b36-35+/t38-,39+,40-,41?/m1/s1 C42H82NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-21998 InChIKey GBGUSZWBYGKEBA-LIBUACOKSA-M Marvin 26.1 7 2026-09-22 +CPD-21999 SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)CC[C@H](O)CCCCCCCCCCCC C42H84NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21999 InChI InChI=1S/C42H85NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-42(47)43-40(38-44)41(46)37-36-39(45)34-32-30-28-26-14-12-10-8-6-4-2/h39-41,44-46H,3-38H2,1-2H3,(H,43,47)/p-1/t39-,40+,41-/m1/s1 C42H84NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-21999 InChIKey MRQKFXGELAJHMT-RJBDQUNGSA-M Marvin 26.1 7 2026-09-22 +CPD-22 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)NC2=C(N1C=O)C([O-])=NC(=[NH2+])N2 C36H47N7O20P -5 Marvin 26.1 7 2026-09-22 +CPD-22 InChI InChI=1S/C36H52N7O20P/c1-15(26-16(2)39-31-27(43(26)14-44)33(55)42-36(37)41-31)38-18-5-3-17(4-6-18)11-20(45)28(51)21(46)12-60-35-30(53)29(52)23(62-35)13-61-64(58,59)63-22(8-10-25(49)50)32(54)40-19(34(56)57)7-9-24(47)48/h3-6,14-16,19-23,26,28-30,35,38,45-46,51-53H,7-13H2,1-2H3,(H,40,54)(H,47,48)(H,49,50)(H,56,57)(H,58,59)(H4,37,39,41,42,55)/p-5/t15-,16+,19+,20+,21-,22+,23-,26+,28+,29-,30-,35+/m1/s1 C36H47N7O20P -5 Marvin 26.1 7 2026-09-22 +CPD-22 InChIKey ZACHBVVMSPINJQ-XVKAKHOPSA-I Marvin 26.1 7 2026-09-22 +CPD-220 SMILE NC(=[NH2+])NCCC[C@@H]([NH3+])C([O-])=O C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-220 InChI InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 C6H15N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-220 InChIKey ODKSFYDXXFIFQN-SCSAIBSYSA-O Marvin 26.1 7 2026-09-22 +CPD-22000 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H125NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22000 InChI InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,54,58,63-64,68-69H,3-10,12,14-16,18-30,32-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,31-17-,58-54+/t63-,64+/m0/s1 C66H125NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22000 InChIKey CJKGLEVYDCRGBX-FQYIUYQHSA-N Marvin 26.1 7 2026-09-22 +CPD-22001 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H124NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22001 InChI InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/p-1/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1 C66H124NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22001 InChIKey ZGBFGAHZKZQSLG-UMCOJZBLSA-M Marvin 26.1 7 2026-09-22 +CPD-22002 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H126NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22002 InChI InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/p-1/b13-11-,31-17-/t62-,63+,66-/m0/s1 C66H126NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22002 InChIKey GCDXVKZXCQGDHC-BLCQCPAESA-M Marvin 26.1 7 2026-09-22 +CPD-22003 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22003 InChI InChI=1S/C49H90N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h36-38,42-44,48,59-60H,4-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H85N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22003 InChIKey HZPQKTICJQVCSW-YLJNVRNNSA-I Marvin 26.1 7 2026-09-22 +CPD-22004 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22004 InChI InChI=1S/C49H90N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-38,42-44,48,57,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t37-,38-,42-,43-,44+,48-/m1/s1 C49H85N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22004 InChIKey NTFBHMWCTYUQPR-LAOISBJJSA-I Marvin 26.1 7 2026-09-22 +CPD-22005 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22005 InChI InChI=1S/C49H88N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h35-36,38,42-44,48,60-61H,4-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-5/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22005 InChIKey BGWXEUDZICRUBP-YLJNVRNNSA-I Marvin 26.1 7 2026-09-22 +CPD-22006 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22006 InChI InChI=1S/C49H88N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h28-29,36-38,42-44,48,59-60H,4-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-5/b29-28+/t38-,42-,43-,44+,48-/m1/s1 C49H83N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22006 InChIKey IAMWJUVDPJPLLO-UPCCKGTFSA-I Marvin 26.1 7 2026-09-22 +CPD-22007 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22007 InChI InChI=1S/C51H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h38-40,44-46,50,61-62H,4-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22007 InChIKey QKSUSCCLLRTYKE-XFQHPCEUSA-I Marvin 26.1 7 2026-09-22 +CPD-22008 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22008 InChI InChI=1S/C51H92N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-38,40,44-46,50,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22008 InChIKey ZNUFFDLELVUGGI-XFQHPCEUSA-I Marvin 26.1 7 2026-09-22 +CPD-22009 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22009 InChI InChI=1S/C51H94N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h37-40,44-46,50,59,62-63H,4-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t39-,40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22009 InChIKey OOHJFDLXKWKOIL-YRELWKTGSA-I Marvin 26.1 7 2026-09-22 +CPD-22010 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22010 InChI InChI=1S/C51H92N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h30-31,38-40,44-46,50,61-62H,4-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-5/b31-30+/t40-,44-,45-,46+,50-/m1/s1 C51H87N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22010 InChIKey LXCAGLOJPFZAKV-OGGZNINVSA-I Marvin 26.1 7 2026-09-22 +CPD-22011 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22011 InChI InChI=1S/C53H98N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h40-42,46-48,52,63-64H,4-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H93N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22011 InChIKey XHVPDLOCYYOASO-YQUCNGBHSA-I Marvin 26.1 7 2026-09-22 +CPD-22012 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22012 InChI InChI=1S/C53H96N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-40,42,46-48,52,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22012 InChIKey VVJMBDPTYGWBEY-YQUCNGBHSA-I Marvin 26.1 7 2026-09-22 +CPD-22013 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22013 InChI InChI=1S/C53H98N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h39-42,46-48,52,61,64-65H,4-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-5/t41-,42-,46-,47-,48+,52-/m1/s1 C53H93N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22013 InChIKey DAQOPFRAJRHHOS-VKXZVCCPSA-I Marvin 26.1 7 2026-09-22 +CPD-22014 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22014 InChI InChI=1S/C53H96N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-44(62)81-37-36-55-43(61)34-35-56-51(65)48(64)53(2,3)39-74-80(71,72)77-79(69,70)73-38-42-47(76-78(66,67)68)46(63)52(75-42)60-41-59-45-49(54)57-40-58-50(45)60/h32-33,40-42,46-48,52,63-64H,4-31,34-39H2,1-3H3,(H,55,61)(H,56,65)(H,69,70)(H,71,72)(H2,54,57,58)(H2,66,67,68)/p-5/b33-32+/t42-,46-,47-,48+,52-/m1/s1 C53H91N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22014 InChIKey MOCACKOSRPEEEY-SCJKEYIZSA-I Marvin 26.1 7 2026-09-22 +CPD-22015 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22015 InChI InChI=1S/C55H102N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h42-44,48-50,54,65-66H,4-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H97N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22015 InChIKey FGDUDLRWTNLBRV-GQISVJILSA-I Marvin 26.1 7 2026-09-22 +CPD-22016 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22016 InChI InChI=1S/C55H100N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-42,44,48-50,54,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22016 InChIKey GPWUMVPHNMYCSV-GQISVJILSA-I Marvin 26.1 7 2026-09-22 +CPD-22017 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22017 InChI InChI=1S/C55H102N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-43(63)38-46(65)84-37-36-57-45(64)34-35-58-53(68)50(67)55(2,3)40-77-83(74,75)80-82(72,73)76-39-44-49(79-81(69,70)71)48(66)54(78-44)62-42-61-47-51(56)59-41-60-52(47)62/h41-44,48-50,54,63,66-67H,4-40H2,1-3H3,(H,57,64)(H,58,68)(H,72,73)(H,74,75)(H2,56,59,60)(H2,69,70,71)/p-5/t43-,44-,48-,49-,50+,54-/m1/s1 C55H97N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22017 InChIKey VCZBLXDGOANUID-GFTAPZNASA-I Marvin 26.1 7 2026-09-22 +CPD-22018 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22018 InChI InChI=1S/C55H100N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-46(64)83-39-38-57-45(63)36-37-58-53(67)50(66)55(2,3)41-76-82(73,74)79-81(71,72)75-40-44-49(78-80(68,69)70)48(65)54(77-44)62-43-61-47-51(56)59-42-60-52(47)62/h34-35,42-44,48-50,54,65-66H,4-33,36-41H2,1-3H3,(H,57,63)(H,58,67)(H,71,72)(H,73,74)(H2,56,59,60)(H2,68,69,70)/p-5/b35-34+/t44-,48-,49-,50+,54-/m1/s1 C55H95N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22018 InChIKey DQTHNUNUDLADDL-CBDPZSJASA-I Marvin 26.1 7 2026-09-22 +CPD-22019 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C36H71O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22019 InChI InChI=1S/C36H72O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h2-35H2,1H3,(H,37,38)/p-1 C36H71O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22019 InChIKey LRKATBAZQAWAGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-2202 SMILE C[NH+]1[C@@H]2C[C@H](O)[C@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-2202 InChI InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13-,14+,15+,16-/m0/s1 C17H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-2202 InChIKey WTQYWNWRJNXDEG-RBZJEDDUSA-O Marvin 26.1 7 2026-09-22 +CPD-22020 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22020 InChI InChI=1S/C57H106N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h44-46,50-52,56,67-68H,4-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H101N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22020 InChIKey ZAVJMWAMAIAVEU-OEDQROETSA-I Marvin 26.1 7 2026-09-22 +CPD-22021 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22021 InChI InChI=1S/C57H104N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-44,46,50-52,56,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22021 InChIKey ZNYSZTGBDULOOU-OEDQROETSA-I Marvin 26.1 7 2026-09-22 +CPD-22022 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22022 InChI InChI=1S/C57H106N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-45(65)40-48(67)86-39-38-59-47(66)36-37-60-55(70)52(69)57(2,3)42-79-85(76,77)82-84(74,75)78-41-46-51(81-83(71,72)73)50(68)56(80-46)64-44-63-49-53(58)61-43-62-54(49)64/h43-46,50-52,56,65,68-69H,4-42H2,1-3H3,(H,59,66)(H,60,70)(H,74,75)(H,76,77)(H2,58,61,62)(H2,71,72,73)/p-5/t45-,46-,50-,51-,52+,56-/m1/s1 C57H101N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22022 InChIKey VGSGXFXURMTRJX-AIPYJIRVSA-I Marvin 26.1 7 2026-09-22 +CPD-22023 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22023 InChI InChI=1S/C57H104N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h36-37,44-46,50-52,56,67-68H,4-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-5/b37-36+/t46-,50-,51-,52+,56-/m1/s1 C57H99N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22023 InChIKey UJQYVFDCDLWGBK-GKHXNZMSSA-I Marvin 26.1 7 2026-09-22 +CPD-22024 SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C30H59O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22024 InChI InChI=1S/C30H60O3/c31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30(32)33/h31H,1-29H2,(H,32,33)/p-1 C30H59O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22024 InChIKey IRPZBVZGZKVXHG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22025 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22025 InChI InChI=1S/C51H94N7O18P3S/c1-51(2,37-73-79(70,71)76-78(68,69)72-36-40-45(75-77(65,66)67)44(62)50(74-40)58-39-57-43-47(52)55-38-56-48(43)58)46(63)49(64)54-32-31-41(60)53-33-35-80-42(61)30-28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-59/h38-40,44-46,50,59,62-63H,3-37H2,1-2H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-5/t40-,44-,45-,46+,50-/m1/s1 C51H89N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22025 InChIKey XYMKIFNMGQYZCN-XFQHPCEUSA-I Marvin 26.1 7 2026-09-22 +CPD-22026 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H95NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22026 InChI InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1 C48H95NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22026 InChIKey KSVODRGOBYCXKF-HFBOQBPWSA-N Marvin 26.1 7 2026-09-22 +CPD-22027 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22027 InChI InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)13-14-18(22)17(19)15-20/h13-14,16-18,20-22H,2-12,15,19H2,1H3/p+1/b14-13+/t16-,17+,18-/m1/s1 C18H38NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22027 InChIKey LUZYTSCABOWJAC-FUXYQIOVSA-O Marvin 26.1 7 2026-09-22 +CPD-22028 SMILE CCCCCCCCCCCC[C@@H](O)\C=C\[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H94NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22028 InChI InChI=1S/C48H95NO5/c1-2-3-4-5-6-7-27-30-33-36-39-45(52)41-42-47(53)46(44-51)49-48(54)40-37-34-31-28-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-29-32-35-38-43-50/h41-42,45-47,50-53H,2-40,43-44H2,1H3,(H,49,54)/p-1/b42-41+/t45-,46+,47-/m1/s1 C48H94NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22028 InChIKey QLQOFLVTEGHRHA-VLZBYBDGSA-M Marvin 26.1 7 2026-09-22 +CPD-22029 SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)N=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H96NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22029 InChI InChI=1S/C48H97NO5/c1-2-3-4-5-6-7-8-26-29-32-35-38-41-46(52)48(54)45(44-51)49-47(53)42-39-36-33-30-27-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-28-31-34-37-40-43-50/h45-46,48,50-52,54H,2-44H2,1H3,(H,49,53)/p-1/t45-,46+,48-/m0/s1 C48H96NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22029 InChIKey XCTXKJISGYZHIJ-QSYYFJFSSA-M Marvin 26.1 7 2026-09-22 +CPD-22030 SMILE [NH3+]Cc1cc([O-])no1 C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-22030 InChI InChI=1S/C4H6N2O2/c5-2-3-1-4(7)6-8-3/h1H,2,5H2,(H,6,7) C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-22030 InChIKey ZJQHPWUVQPJPQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22033 SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C36H73NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22033 InChI InChI=1S/C36H73NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,37,40)/t34-,35+/m0/s1 C36H73NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22033 InChIKey KZTJQXAANJHSCE-OIDHKYIRSA-N Marvin 26.1 7 2026-09-22 +CPD-22034 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCC C32H65NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22034 InChI InChI=1S/C32H65NO3/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-31(35)30(29-34)33-32(36)28-26-24-22-20-17-14-12-10-8-6-4-2/h30-31,34-35H,3-29H2,1-2H3,(H,33,36)/t30-,31+/m0/s1 C32H65NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22034 InChIKey UDTSZXVRDXQARY-IOWSJCHKSA-N Marvin 26.1 7 2026-09-22 +CPD-22035 SMILE CCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C40H81NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22035 InChI InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1 C40H81NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22035 InChIKey SXPRAKSDHOEHIG-ZESVVUHVSA-N Marvin 26.1 7 2026-09-22 +CPD-22036 SMILE CCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC C38H77NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22036 InChI InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1 C38H77NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22036 InChIKey ZWAUSWHRQBSECP-PQQNNWGCSA-N Marvin 26.1 7 2026-09-22 +CPD-22039 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22039 InChI InChI=1S/C45H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-32,34,38-40,44,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22039 InChIKey OYATWRUGHUAXMW-YVBAAGQKSA-I Marvin 26.1 7 2026-09-22 +CPD-2204 SMILE [O-]C(=N)C(=C\c1ccc(o1)[N+]([O-])=O)\c1ccco1 C11H7N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-2204 InChI InChI=1S/C11H8N2O5/c12-11(14)8(9-2-1-5-17-9)6-7-3-4-10(18-7)13(15)16/h1-6H,(H2,12,14)/p-1/b8-6+ C11H7N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-2204 InChIKey LYAHJFZLDZDIOH-SOFGYWHQSA-M Marvin 26.1 7 2026-09-22 +CPD-22040 SMILE CCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22040 InChI InChI=1S/C45H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h11-12,31-34,38-40,44,53,56-57H,4-10,13-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-5/b12-11-/t33-,34-,38-,39-,40+,44-/m1/s1 C45H75N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22040 InChIKey SOQFCYAWKYIIHN-DQUKXGFZSA-I Marvin 26.1 7 2026-09-22 +CPD-22041 SMILE CCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22041 InChI InChI=1S/C45H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h11-12,24-25,32-34,38-40,44,55-56H,4-10,13-23,26-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-5/b12-11-,25-24+/t34-,38-,39-,40+,44-/m1/s1 C45H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22041 InChIKey VXYLAQGCUVCPNJ-KXWYWQGCSA-I Marvin 26.1 7 2026-09-22 +CPD-22043 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22043 InChI InChI=1S/C43H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-30,32,36-38,42,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22043 InChIKey TWKFVJBYYSLPHE-SPZFTOIUSA-I Marvin 26.1 7 2026-09-22 +CPD-22044 SMILE CCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22044 InChI InChI=1S/C43H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h11-12,29-32,36-38,42,51,54-55H,4-10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-5/b12-11-/t31-,32-,36-,37-,38+,42-/m1/s1 C43H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22044 InChIKey FIPHCVZAQUEADL-OFJXWJRPSA-I Marvin 26.1 7 2026-09-22 +CPD-22045 SMILE CCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22045 InChI InChI=1S/C43H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h11-12,22-23,30-32,36-38,42,53-54H,4-10,13-21,24-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-5/b12-11-,23-22+/t32-,36-,37-,38+,42-/m1/s1 C43H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22045 InChIKey UYOUIGJQABBRNN-IGGPOGQHSA-I Marvin 26.1 7 2026-09-22 +CPD-22046 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22046 InChI InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h11-12,34-36,40-42,46,57-58H,4-10,13-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H79N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22046 InChIKey JVXVVYLDZADSQX-UNLUTKPOSA-I Marvin 26.1 7 2026-09-22 +CPD-22047 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O C26H49O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22047 InChI InChI=1S/C26H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h9-10H,2-8,11-25H2,1H3,(H,27,28)/p-1/b10-9- C26H49O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22047 InChIKey RQIDQEBURXNDKG-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-22048 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22048 InChI InChI=1S/C47H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h11-12,33-34,36,40-42,46,58-59H,4-10,13-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b12-11-/t36-,40-,41-,42+,46-/m1/s1 C47H77N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22048 InChIKey XHIGCFNGQSDOKD-UNLUTKPOSA-I Marvin 26.1 7 2026-09-22 +CPD-22049 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22049 InChI InChI=1S/C47H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4-7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22049 InChIKey TYFVXOCUXRMKNU-UJPMCPLMSA-I Marvin 26.1 7 2026-09-22 +CPD-2205 SMILE O\N=C\Cc1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-2205 InChI InChI=1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+ C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-2205 InChIKey TVXJJNJGTDWFLD-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +CPD-22050 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22050 InChI InChI=1S/C47H74N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4-7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22050 InChIKey FCIONXKOCVLWKE-UJPMCPLMSA-I Marvin 26.1 7 2026-09-22 +CPD-22051 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22051 InChI InChI=1S/C47H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h8-9,11-12,14-15,17-18,34-36,40-42,46,57-58H,4-7,10,13,16,19-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H73N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22051 InChIKey CXUKHIHKLFZEFF-UGUUHRENSA-I Marvin 26.1 7 2026-09-22 +CPD-22052 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22052 InChI InChI=1S/C47H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h8-9,11-12,14-15,17-18,33-34,36,40-42,46,58-59H,4-7,10,13,16,19-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b9-8-,12-11-,15-14-,18-17-/t36-,40-,41-,42+,46-/m1/s1 C47H71N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22052 InChIKey IRVMODBKXAVSDS-UGUUHRENSA-I Marvin 26.1 7 2026-09-22 +CPD-22053 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22053 InChI InChI=1S/C47H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,34-36,40-42,46,57-58H,4,7,10,13,16,19,22-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22053 InChIKey GDFIQBSSDWNLSB-YIHFRTTKSA-I Marvin 26.1 7 2026-09-22 +CPD-22054 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22054 InChI InChI=1S/C47H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h5-6,8-9,11-12,14-15,17-18,20-21,33-34,36,40-42,46,58-59H,4,7,10,13,16,19,22-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/p-5/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t36-,40-,41-,42+,46-/m1/s1 C47H67N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22054 InChIKey ZPEHOKYKIUTRAM-YIHFRTTKSA-I Marvin 26.1 7 2026-09-22 +CPD-22055 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO C48H97NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22055 InChI InChI=1S/C48H97NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h46-47,50-52H,2-45H2,1H3,(H,49,53)/t46-,47+/m0/s1 C48H97NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22055 InChIKey ADYHEXFRPAZRDF-KBRGEABDSA-N Marvin 26.1 7 2026-09-22 +CPD-22056 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)N=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC C66H127NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22056 InChI InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1 C66H127NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22056 InChIKey MQTCNSAXDVIJRQ-WQNRZITFSA-N Marvin 26.1 7 2026-09-22 +CPD-22070 SMILE CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C21H42NO3R 0 Marvin 26.1 7 2026-09-22 +CPD-22071 SMILE CC([NH3+])(CO)CCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22071 InChI InChI=1S/C18H21Cl2NO2/c1-18(21,12-22)9-8-13-2-5-15(6-3-13)23-11-14-4-7-16(19)17(20)10-14/h2-7,10,22H,8-9,11-12,21H2,1H3/p+1/t18-/m0/s1 C18H22Cl2NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22071 InChIKey ZQQHXJCIFGMUPY-SFHVURJKSA-O Marvin 26.1 7 2026-09-22 +CPD-22072 SMILE CCC(C)C(O)C(CC(C)CCCCCC(O)C(O)CC(O)C[NH3+])OC(=O)CC(CC([O-])=O)C([O-])=O C25H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22072 InChI InChI=1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/p-1 C25H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22072 InChIKey YKGILJZVMMTMQS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22075 SMILE CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C20H44NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22075 InChI InChI=1S/C20H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)20(24)18(21)17-22/h18-20,22-24H,2-17,21H2,1H3/p+1/t18-,19+,20-/m0/s1 C20H44NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22075 InChIKey UQAUXYMLKGFKBX-ZCNNSNEGSA-O Marvin 26.1 7 2026-09-22 +CPD-22077 SMILE CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-22077 InChI InChI=1S/C9H16N2O5/c1-2-6(9(15)16)11-7(12)4-3-5(10)8(13)14/h5-6H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/p-2/t5-,6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-22077 InChIKey FUZOZPRKGAXGOB-WDSKDSINSA-L Marvin 26.1 7 2026-09-22 +CPD-22079 SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22079 InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10-,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22079 InChIKey RTQVJTLVVBJRJG-NZDSQIAKSA-O Marvin 26.1 7 2026-09-22 +CPD-22081 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-22081 InChI InChI=1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-22081 InChIKey WQXXXVRAFAKQJM-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +CPD-22083 SMILE COc1ccc2C[C@H]3[NH+](C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22083 InChI InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/p+1/t13-,16+,17+,18-/m1/s1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22083 InChIKey BRUQQQPBMZOVGD-XFKAJCMBSA-O Marvin 26.1 7 2026-09-22 +CPD-22084 SMILE Oc1ccc2C[C@H]3[NH+](CC4CC4)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22084 InChI InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/p+1/t15-,18+,19+,20-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22084 InChIKey DQCKKXVULJGBQN-XFWGSAIBSA-O Marvin 26.1 7 2026-09-22 +CPD-22085 SMILE Oc1ccc2C[C@H]3[NH+](CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22085 InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/p+1/t14-,17+,18+,19-/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22085 InChIKey UZHSEJADLWPNLE-GRGSLBFTSA-O Marvin 26.1 7 2026-09-22 +CPD-22086 SMILE CO[C@]12CC[C@@]3(C[C@@H]1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5O[C@@H]2[C@]3(CC[NH+]1CC1CC1)c45 C29H42NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22086 InChI InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/p+1/t20-,21-,24-,26+,27-,28+,29-/m1/s1 C29H42NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22086 InChIKey RMRJXGBAOAMLHD-IHFGGWKQSA-O Marvin 26.1 7 2026-09-22 +CPD-22088 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O17 0 Marvin 26.1 7 2026-09-22 +CPD-22088 InChI InChI=1S/C36H36O17/c1-15-33(53-27(42)9-4-16-2-6-18(37)7-3-16)30(45)32(47)35(49-15)48-14-26-28(43)29(44)31(46)36(52-26)51-25-13-20-22(40)11-19(38)12-24(20)50-34(25)17-5-8-21(39)23(41)10-17/h2-13,15,26,28-33,35-36,43-47H,14H2,1H3,(H4-,37,38,39,40,41,42)/t15-,26+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O17 0 Marvin 26.1 7 2026-09-22 +CPD-22088 InChIKey LNLGEHRBUSXXKT-DBOJUAHKSA-N Marvin 26.1 7 2026-09-22 +CPD-22089 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(=O)C4=C3)c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1[O+]=C([O-])C=Cc1ccc(O)cc1 C36H36O18 0 Marvin 26.1 7 2026-09-22 +CPD-22089 InChI InChI=1S/C36H36O18/c1-14-33(54-26(42)7-4-15-2-5-17(37)6-3-15)30(46)32(48)35(50-14)49-13-25-28(44)29(45)31(47)36(53-25)52-24-12-19-20(39)10-18(38)11-23(19)51-34(24)16-8-21(40)27(43)22(41)9-16/h2-12,14,25,28-33,35-36,44-48H,13H2,1H3,(H5-,37,38,39,40,41,42,43)/t14-,25+,28+,29-,30-,31+,32+,33-,35+,36+/m0/s1 C36H36O18 0 Marvin 26.1 7 2026-09-22 +CPD-22089 InChIKey ZHAHYPSCTKDQEC-AYJKEVOISA-N Marvin 26.1 7 2026-09-22 +CPD-2209 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-2209 InChI InChI=1S/C58H97NO12P2/c1-43(2)22-13-23-44(3)24-14-25-45(4)26-15-27-46(5)28-16-29-47(6)30-17-31-48(7)32-18-33-49(8)34-19-35-50(9)36-20-37-51(10)38-21-39-52(11)40-41-68-72(64,65)71-73(66,67)70-58-55(59-53(12)61)57(63)56(62)54(42-60)69-58/h22,24,26,28,30,32,34,36,38,40,54-58,60,62-63H,13-21,23,25,27,29,31,33,35,37,39,41-42H2,1-12H3,(H,59,61)(H,64,65)(H,66,67)/p-3/b44-24+,45-26-,46-28-,47-30-,48-32-,49-34-,50-36-,51-38-,52-40-/t54-,55-,56-,57-,58-/m1/s1 C58H94NO12P2 -3 Marvin 26.1 7 2026-09-22 +CPD-2209 InChIKey QZCSSLRFYDKWIR-BYWHINGUSA-K Marvin 26.1 7 2026-09-22 +CPD-22090 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc(O)c(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O23 0 Marvin 26.1 7 2026-09-22 +CPD-22090 InChI InChI=1S/C42H46O23/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49)/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O23 0 Marvin 26.1 7 2026-09-22 +CPD-22090 InChIKey YLRJRFOZRJMCAN-HELXGBBCSA-N Marvin 26.1 7 2026-09-22 +CPD-22091 SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)cc1 C42H46O22 0 Marvin 26.1 7 2026-09-22 +CPD-22091 InChI InChI=1S/C42H46O22/c1-16-38(64-29(48)9-4-17-2-6-19(44)7-3-17)34(53)37(56)40(58-16)57-15-28-31(50)33(52)36(55)42(63-28)61-26-13-21-24(59-39(26)18-5-8-22(46)23(47)10-18)11-20(45)12-25(21)60-41-35(54)32(51)30(49)27(14-43)62-41/h2-13,16,27-28,30-38,40-43,49-56H,14-15H2,1H3,(H3-,44,45,46,47,48)/t16-,27+,28+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40+,41+,42+/m0/s1 C42H46O22 0 Marvin 26.1 7 2026-09-22 +CPD-22091 InChIKey XSOXQXPLSCSJPY-DHHQULHESA-N Marvin 26.1 7 2026-09-22 +CPD-22092 SMILE COc1cc(ccc1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O22 0 Marvin 26.1 7 2026-09-22 +CPD-22092 InChI InChI=1S/C43H48O22/c1-17-39(65-30(48)10-5-18-3-7-20(45)8-4-18)35(53)38(56)41(59-17)58-16-29-32(50)34(52)37(55)43(64-29)62-27-14-22-24(60-40(27)19-6-9-23(47)26(11-19)57-2)12-21(46)13-25(22)61-42-36(54)33(51)31(49)28(15-44)63-42/h3-14,17,28-29,31-39,41-44,49-56H,15-16H2,1-2H3,(H2-,45,46,47,48)/t17-,28+,29+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O22 0 Marvin 26.1 7 2026-09-22 +CPD-22092 InChIKey HSCDIYSCENTRGJ-KFKDDKPBSA-N Marvin 26.1 7 2026-09-22 +CPD-22093 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C43H48O23 0 Marvin 26.1 7 2026-09-22 +CPD-22093 InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1 C43H48O23 0 Marvin 26.1 7 2026-09-22 +CPD-22093 InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-N Marvin 26.1 7 2026-09-22 +CPD-22094 SMILE COc1cc(cc(OC)c1O)-c1[o+]c2cc([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C44H50O23 0 Marvin 26.1 7 2026-09-22 +CPD-22094 InChI InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/t17-,28+,29+,32+,33+,34-,35-,36-,37+,38+,39+,40-,42+,43+,44+/m0/s1 C44H50O23 0 Marvin 26.1 7 2026-09-22 +CPD-22094 InChIKey DGGWHUCHBQNSNH-OQRRKOMRSA-N Marvin 26.1 7 2026-09-22 +CPD-22095 SMILE C\C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22095 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,10,19-20,23-27,30H,8-9,11-18H2,1-6H3/b21-7+/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22095 InChIKey OSELKOCHBMDKEJ-JUGJNGJRSA-N Marvin 26.1 7 2026-09-22 +CPD-22096 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-22096 InChI InChI=1S/C31H52O/c1-20(2)21(3)9-10-22(4)23-13-15-29(8)25-12-11-24-27(5,6)26(32)14-16-30(24)19-31(25,30)18-17-28(23,29)7/h21-26,32H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,26-,28+,29-,30+,31-/m0/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-22096 InChIKey IXHACUTUTOCSJE-HWTFXIFRSA-N Marvin 26.1 7 2026-09-22 +CPD-22098 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@]4(C)C([O-])=O C31H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22098 InChI InChI=1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h20-25,32H,1,8-18H2,2-7H3,(H,33,34)/p-1/t20-,21+,22+,23-,24-,25-,27+,28-,29+,30+,31-/m0/s1 C31H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22098 InChIKey SWQMIWNGQFKYLI-VDVMQYDQSA-M Marvin 26.1 7 2026-09-22 +CPD-22099 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22099 InChI InChI=1S/C29H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-20-9-10-24-26(27(31)32)25(30)14-16-29(24,6)23(20)13-15-28(21,22)5/h18-19,21-22,24-26,30H,1,7-16H2,2-6H3,(H,31,32)/p-1/t18-,19+,21+,22-,24-,25-,26-,28+,29+/m0/s1 C29H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22099 InChIKey GMNDCAIERWSPRH-UFZWJVBJSA-M Marvin 26.1 7 2026-09-22 +CPD-221 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-221 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-221 InChIKey GUBGYTABKSRVRQ-LNCRCTFVSA-N Marvin 26.1 7 2026-09-22 +CPD-22101 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22101 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h19-21,23-25,27,30H,1,8-17H2,2-7H3/t19-,20+,21-,23+,24-,25-,27-,28+,29-/m0/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22101 InChIKey PXXNMGZTESSBFJ-UFMHMSNJSA-N Marvin 26.1 7 2026-09-22 +CPD-22102 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c2 C29H41N2O6 1 Marvin 26.1 7 2026-09-22 +CPD-22102 InChI InChI=1S/C29H40N2O6/c1-19-11-10-12-22-15-23(17-24(32)16-22)31-27(33)18-25(36-4)13-8-6-5-7-9-14-26(20(2)28(19)34)37-29(35)21(3)30/h5-9,11,13,15-17,20-21,25-26,28,32,34H,10,12,14,18,30H2,1-4H3,(H,31,33)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,25-,26-,28-/m0/s1 C29H41N2O6 1 Marvin 26.1 7 2026-09-22 +CPD-22102 InChIKey ADQGQEUWGRXNGK-QGENJUPPSA-O Marvin 26.1 7 2026-09-22 +CPD-22104 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C[C@@H](O)[C@H](O)C=C1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22104 InChI InChI=1S/C28H42N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,9,12-13,15-17,20-22,26,36-37,39-40H,5-8,10-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22104 InChIKey IVBQPDODGZRFEX-VMLLLTOESA-I Marvin 26.1 7 2026-09-22 +CPD-22105 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1C[C@@H](O)[C@H](O)C=C1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22105 InChI InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-5/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1 C28H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22105 InChIKey MWLPXLFXDOZBTP-FBXVULCTSA-I Marvin 26.1 7 2026-09-22 +CPD-22106 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=C[C@H](O)C1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22106 InChI InChI=1S/C28H42N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-5,13-14,16-17,20-22,26,36,38-39H,6-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22106 InChIKey MXXWEHYJIDLTAU-IPWBBTITSA-I Marvin 26.1 7 2026-09-22 +CPD-22107 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=CCC[C@H](O)C1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22107 InChI InChI=1S/C28H44N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h4,13-14,16-17,20-22,26,36,38-39H,3,5-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t16-,17+,20+,21+,22-,26+/m0/s1 C28H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22107 InChIKey KKBUHPBECHCCGG-IPWBBTITSA-I Marvin 26.1 7 2026-09-22 +CPD-22108 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCC[C@H](O)C1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22108 InChI InChI=1S/C28H46N7O18P3S/c1-28(2,22(39)25(40)31-7-6-18(37)30-8-9-57-27(41)15-4-3-5-16(36)10-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h13-17,20-22,26,36,38-39H,3-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/p-5/t15?,16-,17+,20+,21+,22-,26+/m0/s1 C28H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22108 InChIKey NTWSKNYLVQNJHE-ICVJBFRHSA-I Marvin 26.1 7 2026-09-22 +CPD-22109 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1CCCC=C1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22109 InChI InChI=1S/C28H44N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h4,6,14-17,20-22,26,37-38H,3,5,7-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/p-5/t16?,17-,20-,21-,22+,26-/m1/s1 C28H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22109 InChIKey OXFBBNPRTRCOFE-CRVKRRNDSA-I Marvin 26.1 7 2026-09-22 +CPD-22115 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)[NH3+])c1SCC([O-])=[NH+]c1c2 C31H42N3O6S 1 Marvin 26.1 7 2026-09-22 +CPD-22115 InChI InChI=1S/C31H41N3O6S/c1-19-11-10-12-22-15-23(16-25-30(22)41-18-28(36)34-25)33-27(35)17-24(39-4)13-8-6-5-7-9-14-26(20(2)29(19)37)40-31(38)21(3)32/h5-9,11,13,15-16,20-21,24,26,29,37H,10,12,14,17-18,32H2,1-4H3,(H,33,35)(H,34,36)/p+1/b6-5+,9-7+,13-8+,19-11-/t20-,21+,24-,26-,29-/m0/s1 C31H42N3O6S 1 Marvin 26.1 7 2026-09-22 +CPD-22115 InChIKey ZAHBZKDHESXOLF-FTRMBGFOSA-O Marvin 26.1 7 2026-09-22 +CPD-22116 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c1SCC([O-])=[NH+]c1c2 C28H36N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-22116 InChI InChI=1S/C28H36N2O5S/c1-18-10-9-11-20-14-21(15-23-28(20)36-17-26(33)30-23)29-25(32)16-22(35-3)12-7-5-4-6-8-13-24(31)19(2)27(18)34/h4-8,10,12,14-15,19,22,24,27,31,34H,9,11,13,16-17H2,1-3H3,(H,29,32)(H,30,33)/b5-4+,8-6+,12-7+,18-10-/t19-,22-,24-,27-/m0/s1 C28H36N2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-22116 InChIKey XSKOFAVSVYPXRB-KUFBRKRESA-N Marvin 26.1 7 2026-09-22 +CPD-22117 SMILE CC\C=C\CC([O-])=O C6H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22117 InChI InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/p-1/b4-3+ C6H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22117 InChIKey XXHDAWYDNSXJQM-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +CPD-22118 SMILE CC\C=C\CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22118 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b6-5+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22118 InChIKey SKDDJNFRAZIJIG-SYLRIUJSSA-I Marvin 26.1 7 2026-09-22 +CPD-22119 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@@H](O)C\C=C\C=C\C=C\1)c2 C26H35NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22119 InChI InChI=1S/C26H35NO5/c1-18-10-9-11-20-14-21(16-22(28)15-20)27-25(30)17-23(32-3)12-7-5-4-6-8-13-24(29)19(2)26(18)31/h4-8,10,12,14-16,19,23-24,26,28-29,31H,9,11,13,17H2,1-3H3,(H,27,30)/b5-4+,8-6+,12-7+,18-10-/t19-,23-,24-,26-/m0/s1 C26H35NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22119 InChIKey RRGRSZXGHYXFPP-YGEUVPIJSA-N Marvin 26.1 7 2026-09-22 +CPD-22120 SMILE CC[C@H]1C=CC(=O)O[C@H]1\C=C\C(O)(CC[NH3+])[C@@H](C[C@@H](O)\C=C/C=C\C1CCCCC1)OP([O-])([O-])=O C25H39NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-22120 InChI InChI=1S/C25H40NO8P/c1-2-20-12-13-24(28)33-22(20)14-15-25(29,16-17-26)23(34-35(30,31)32)18-21(27)11-7-6-10-19-8-4-3-5-9-19/h6-7,10-15,19-23,27,29H,2-5,8-9,16-18,26H2,1H3,(H2,30,31,32)/p-1/b10-6-,11-7-,15-14+/t20-,21-,22-,23+,25-/m0/s1 C25H39NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-22120 InChIKey GAIPQMSJLNWRGC-MZAVDHTQSA-M Marvin 26.1 7 2026-09-22 +CPD-22122 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1SCC([O-])=[NH+]c1c2 C38H49N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22122 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-17-28-20-29(21-31-36(28)49-23-34(43)41-31)40-33(42)22-30(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,25-26,30,32,35,44H,8-10,13,16-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22122 InChIKey BJYFOFMARFGKDS-YBGWSFHOSA-N Marvin 26.1 7 2026-09-22 +CPD-22123 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])CC(C)C)c1SCC([O-])=[NH+]c1c2 C36H48N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-22123 InChI InChI=1S/C36H49N3O7S/c1-22(2)17-31(40)37-25(5)36(44)46-30-16-11-9-7-8-10-15-28(45-6)20-32(41)38-27-18-26(14-12-13-23(3)34(43)24(30)4)35-29(19-27)39-33(42)21-47-35/h7-11,13,15,18-19,22,24-25,28,30,34,43H,12,14,16-17,20-21H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)/p-1/b8-7+,11-9+,15-10+,23-13-/t24-,25+,28-,30-,34-/m0/s1 C36H48N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-22123 InChIKey JQZBWXMCDNGWGJ-UQNYJZPWSA-M Marvin 26.1 7 2026-09-22 +CPD-22124 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C([O-])C1CCCCC1)cc1[NH+]=C([O-])CSc21 C38H50N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-22124 InChI InChI=1S/C38H51N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-21,25-26,28-29,32,35,44H,8-10,13,15-17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/p-1/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H50N3O7S -1 Marvin 26.1 7 2026-09-22 +CPD-22124 InChIKey IAYXQFTZWGRHNP-LOCFHCADSA-M Marvin 26.1 7 2026-09-22 +CPD-22125 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)cc1[NH+]=C([O-])CSc21 C38H49N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22125 InChI InChI=1S/C38H49N3O7S/c1-24-14-13-15-27-20-30(36-31(21-27)41-34(43)23-49-36)40-33(42)22-29(47-4)18-11-6-5-7-12-19-32(25(2)35(24)44)48-38(46)26(3)39-37(45)28-16-9-8-10-17-28/h5-7,11-12,14,16,18,20-21,25-26,29,32,35,44H,8-10,13,15,17,19,22-23H2,1-4H3,(H,39,45)(H,40,42)(H,41,43)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,29-,32-,35-/m0/s1 C38H49N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22125 InChIKey XQHVBFUKCIDZDI-LOCFHCADSA-N Marvin 26.1 7 2026-09-22 +CPD-22126 SMILE CO[C@@H]1CC([O-])=[NH+]c2cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)[C@@H](C)N=C(O)C1=CCCCC1)c1scnc1c2 C37H47N3O6S 0 Marvin 26.1 7 2026-09-22 +CPD-22126 InChI InChI=1S/C37H47N3O6S/c1-24-14-13-17-28-20-29(21-31-35(28)47-23-38-31)40-33(41)22-30(45-4)18-11-6-5-7-12-19-32(25(2)34(24)42)46-37(44)26(3)39-36(43)27-15-9-8-10-16-27/h5-7,11-12,14-15,18,20-21,23,25-26,30,32,34,42H,8-10,13,16-17,19,22H2,1-4H3,(H,39,43)(H,40,41)/b6-5+,12-7+,18-11+,24-14-/t25-,26+,30-,32-,34-/m0/s1 C37H47N3O6S 0 Marvin 26.1 7 2026-09-22 +CPD-22126 InChIKey DIEVUXIEKNSRKJ-UTYCTNCUSA-N Marvin 26.1 7 2026-09-22 +CPD-22127 SMILE CCC(C)C([O-])=N[C@H](C)C(=O)O[C@H]1C\C=C\C=C\C=C\[C@@H](CC([O-])=[NH+]c2cc(O)cc(CC\C=C(C)/[C@H](O)[C@H]1C)c2)OC C34H47N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22127 InChI InChI=1S/C34H48N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h8-12,14,16,18-20,22,24-25,29-30,32,37,39H,7,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/p-1/b9-8+,12-10+,16-11+,23-14-/t22?,24-,25+,29-,30-,32-/m0/s1 C34H47N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22127 InChIKey UCWPFJPJRPFKOD-AVIGUANOSA-M Marvin 26.1 7 2026-09-22 +CPD-22128 SMILE COC1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O C50H74O14 0 Marvin 26.1 7 2026-09-22 +CPD-22128 InChI InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38?,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 C50H74O14 0 Marvin 26.1 7 2026-09-22 +CPD-22128 InChIKey QLFZZSKTJWDQOS-DLZZRMBFSA-N Marvin 26.1 7 2026-09-22 +CPD-22129 SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H]([C@H](O)C(\C)=C\C(=O)OCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22129 InChI InChI=1S/C46H76N7O24P3S/c1-26(28(3)54)12-11-13-29-21-72-40(37(60)36(29)59)35(58)27(2)20-32(56)71-18-10-8-6-7-9-14-33(57)81-19-17-48-31(55)15-16-49-44(63)41(62)46(4,5)23-74-80(69,70)77-79(67,68)73-22-30-39(76-78(64,65)66)38(61)45(75-30)53-25-52-34-42(47)50-24-51-43(34)53/h11-12,20,24-26,28-30,35-41,45,54,58-62H,6-10,13-19,21-23H2,1-5H3,(H,48,55)(H,49,63)(H,67,68)(H,69,70)(H2,47,50,51)(H2,64,65,66)/p-5/b12-11+,27-20+/t26-,28+,29+,30-,35-,36-,37-,38-,39-,40+,41+,45-/m1/s1 C46H71N7O24P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22129 InChIKey UMKIIOMABRQVQM-XPVVAMQHSA-I Marvin 26.1 7 2026-09-22 +CPD-22130 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@@]44C[C@@]34CC[C@]12C C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-22130 InChI InChI=1S/C29H50O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-25,30H,7-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-22130 InChIKey RXPPOAQPYLFCAS-WXPWFURYSA-N Marvin 26.1 7 2026-09-22 +CPD-22131 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C([O-])=O C30H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22131 InChI InChI=1S/C30H50O3/c1-19(2)8-7-9-20(3)21-12-14-27(5)22-10-11-23-28(6,25(32)33)24(31)13-15-29(23)18-30(22,29)17-16-26(21,27)4/h19-24,31H,7-18H2,1-6H3,(H,32,33)/p-1/t20-,21-,22+,23+,24+,26-,27+,28+,29-,30+/m1/s1 C30H49O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22131 InChIKey ZKSALBYCUMOUDO-TWOGUOSYSA-M Marvin 26.1 7 2026-09-22 +CPD-22132 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(=O)CC[C@@]44C[C@@]34CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22132 InChI InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h19-23,25H,7-18H2,1-6H3/t20-,21+,22-,23+,25+,26-,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-22132 InChIKey MCZKAQHKWYEXEU-XJXRDSNCSA-N Marvin 26.1 7 2026-09-22 +CPD-22136 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@@H]([C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22136 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h9,17-18,20-25,29H,6-8,10-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,22+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22136 InChIKey FXBZYWGMTFSORP-QPCSTCLVSA-M Marvin 26.1 7 2026-09-22 +CPD-22137 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +CPD-22137 InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-20,23-25H,6-9,11-17H2,1-5H3/t19-,20+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +CPD-22137 InChIKey FLRPNSKUGCVRRB-IINKENNYSA-N Marvin 26.1 7 2026-09-22 +CPD-22139 SMILE C[C@H](CC[C@H](C)C(C)=C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-22139 InChI InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,19-21,23-24,27,30H,1,8-12,14-17H2,2-7H3/t19-,20+,21-,23+,24-,27-,28+,29-/m0/s1 C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-22139 InChIKey XMACHBCVXCCTCF-BKFTWGLRSA-N Marvin 26.1 7 2026-09-22 +CPD-22140 SMILE CC(=C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22140 InChI InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-13,15,19-21,25,36-37H,1,5-11H2,2-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22140 InChIKey JBMJJWIKMZYESJ-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +CPD-22141 SMILE C[C@H](N=C([O-])[C@@H]([NH3+])CCCNP(N)(=O)[N-]S([O-])(=O)=O)C(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C14H30N9O8PS -2 Marvin 26.1 7 2026-09-22 +CPD-22141 InChI InChI=1S/C14H32N9O8PS/c1-8(11(24)22-10(13(26)27)5-3-6-19-14(16)17)21-12(25)9(15)4-2-7-20-32(18,28)23-33(29,30)31/h8-10H,2-7,15H2,1H3,(H12,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31)/p-2/t8-,9-,10-,32?/m0/s1 C14H30N9O8PS -2 Marvin 26.1 7 2026-09-22 +CPD-22141 InChIKey KZAQHGKHXDWFOQ-SKTDGYGZSA-L Marvin 26.1 7 2026-09-22 +CPD-22142 SMILE NP(=O)(NCCC[C@H]([NH3+])C([O-])=O)NS([O-])(=O)=O C5H14N4O6PS -1 Marvin 26.1 7 2026-09-22 +CPD-22142 InChI InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/p-1/t4-,16?/m0/s1 C5H14N4O6PS -1 Marvin 26.1 7 2026-09-22 +CPD-22142 InChIKey MDGVOXPIIICZEK-JWNGCDDMSA-M Marvin 26.1 7 2026-09-22 +CPD-22143 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23 C15H21N5O6S 0 Marvin 26.1 7 2026-09-22 +CPD-22143 InChI InChI=1S/C15H21N5O6S/c1-7-11-6-16-14-17-8(2-9-4-13(21)19-15(22)18-9)3-10(20(11)14)5-12(7)26-27(23,24)25/h4,7-8,10-12H,2-3,5-6H2,1H3,(H,16,17)(H,23,24,25)(H2,18,19,21,22)/t7-,8+,10+,11-,12+/m1/s1 C15H21N5O6S 0 Marvin 26.1 7 2026-09-22 +CPD-22143 InChIKey UQRKOHUZCZBNCN-GATYQTQLSA-N Marvin 26.1 7 2026-09-22 +CPD-22144 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@@H](CC4=CC(=O)NC([O-])=[NH+]4)C[C@@H](C[C@@H]1O)N23 C15H22N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-22144 InChI InChI=1S/C15H21N5O3/c1-7-11-6-16-14-17-8(3-10(20(11)14)5-12(7)21)2-9-4-13(22)19-15(23)18-9/h4,7-8,10-12,21H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,22,23)/p+1/t7-,8+,10+,11-,12+/m1/s1 C15H22N5O3 1 Marvin 26.1 7 2026-09-22 +CPD-22144 InChIKey HKUZFYRVEQYWCO-GATYQTQLSA-O Marvin 26.1 7 2026-09-22 +CPD-22145 SMILE C[C@@H]1[C@H]2C[NH+]=C3N[C@H](C[C@@H](C[C@@H]1OS([O-])(=O)=O)N23)[C@H](O)C1=CC(=O)NC([O-])=[NH+]1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22145 InChI InChI=1S/C15H21N5O7S/c1-6-10-5-16-14-17-8(13(22)9-4-12(21)19-15(23)18-9)2-7(20(10)14)3-11(6)27-28(24,25)26/h4,6-8,10-11,13,22H,2-3,5H2,1H3,(H,16,17)(H,24,25,26)(H2,18,19,21,23)/t6-,7+,8-,10-,11+,13+/m1/s1 C15H21N5O7S 0 Marvin 26.1 7 2026-09-22 +CPD-22145 InChIKey LHJPHMKIGRLKDR-YUQKHPEDSA-N Marvin 26.1 7 2026-09-22 +CPD-22146 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@]2(O)C[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[NH2+][C@@H]12 C56H94NO28 1 Marvin 26.1 7 2026-09-22 +CPD-22146 InChI InChI=1S/C56H93NO28/c1-20-33-28(85-56(74)12-21(13-57-48(20)56)18-75-49-42(71)38(67)35(64)29(14-58)78-49)11-26-24-5-4-22-10-23(6-8-54(22,2)25(24)7-9-55(26,33)3)77-51-44(73)40(69)45(32(17-61)81-51)82-53-47(84-52-43(72)39(68)36(65)30(15-59)79-52)46(37(66)31(16-60)80-53)83-50-41(70)34(63)27(62)19-76-50/h20-53,57-74H,4-19H2,1-3H3/p+1/t20-,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41+,42+,43+,44+,45-,46-,47+,48-,49+,50-,51+,52-,53-,54-,55-,56+/m0/s1 C56H94NO28 1 Marvin 26.1 7 2026-09-22 +CPD-22146 InChIKey VEGRZKJXOJWSKN-BIINKXCNSA-O Marvin 26.1 7 2026-09-22 +CPD-22148 SMILE CSCC[C@H](N=C([O-])[C@H](CO)N=C([O-])[C@@H](Cc1ccc(O)cc1)N=C([O-])[C@H](CO)N=C(C)[O-])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=N[C@H](Cc1ccccc1)C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=NCC([O-])=N[C@@H](CCCC[NH3+])C(=O)N1CCCC1C([O-])=N[C@@H](C(C)C)C([O-])=N C77H98N21O19S -11 Marvin 26.1 7 2026-09-22 +CPD-22148 InChI InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/p-11/t51-,52-,53-,54-,55+,56+,57+,58-,59-,60-,61?,64-/m0/s1 C77H98N21O19S -11 Marvin 26.1 7 2026-09-22 +CPD-22148 InChIKey WHNFPRLDDSXQCL-SYVFTHBTSA-C Marvin 26.1 7 2026-09-22 +CPD-22149 SMILE COc1cc2CC[NH2+]Cc2cc1OC C11H16NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22149 InChI InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3/p+1 C11H16NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22149 InChIKey CEIXWJHURKEBMQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-22150 SMILE COc1cc2CC[NH+](C)Cc2cc1OC C12H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22150 InChI InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 C12H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22150 InChIKey TXPPKWZEHFNZOE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-22151 SMILE COc1cc2C[C@H]3[NH2+][C@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22151 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1/t15-,16-/m1/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22151 InChIKey SRSPZLZVGPJHJH-HZPDHXFCSA-O Marvin 26.1 7 2026-09-22 +CPD-22152 SMILE COc1cc2C[C@@H]3[NH2+][C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22152 InChI InChI=1S/C20H23NO4/c1-22-17-7-11-5-15-14-10-20(25-4)18(23-2)8-12(14)6-16(21-15)13(11)9-19(17)24-3/h7-10,15-16,21H,5-6H2,1-4H3/p+1/t15-,16-/m0/s1 C20H24NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22152 InChIKey SRSPZLZVGPJHJH-HOTGVXAUSA-O Marvin 26.1 7 2026-09-22 +CPD-22153 SMILE C[C@@H]1CCC=C2CC[C@H](C[C@@]12C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-22153 InChI InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3/t11-,13-,15+/m1/s1 C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-22153 InChIKey MQWIFDHBNGIVPO-KYOSRNDESA-N Marvin 26.1 7 2026-09-22 +CPD-22154 SMILE NNc1cccc2ccccc12 C10H10N2 0 Marvin 26.1 7 2026-09-22 +CPD-22154 InChI InChI=1S/C10H10N2/c11-12-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,12H,11H2 C10H10N2 0 Marvin 26.1 7 2026-09-22 +CPD-22154 InChIKey XBCIOBSQHJYVBQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22155 SMILE CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O C15H26O 0 Marvin 26.1 7 2026-09-22 +CPD-22155 InChI 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C42H64O15 0 Marvin 26.1 7 2026-09-22 +CPD-22174 InChI InChI=1S/C42H64O15/c1-9-10-11-35(45)55-34-22-31-19-28(44)20-38(48)54-33(25(2)43)21-30-16-27(18-37(47)52-8)23-41(49,56-30)39(3,4)13-12-29-14-26(17-36(46)51-7)15-32(53-29)24-42(50,57-31)40(34,5)6/h12-13,17-18,25,28-34,43-44,49-50H,9-11,14-16,19-24H2,1-8H3/b13-12+,26-17+,27-18+/t25-,28-,29+,30+,31-,32+,33-,34+,41-,42+/m1/s1 C42H64O15 0 Marvin 26.1 7 2026-09-22 +CPD-22174 InChIKey HAZANABSATYRMA-KKQZHZRBSA-N Marvin 26.1 7 2026-09-22 +CPD-22175 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)[C@H](O)[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O C42H64O16 0 Marvin 26.1 7 2026-09-22 +CPD-22175 InChI InChI=1S/C42H64O16/c1-23(43)31-20-28-16-25(17-34(46)53-10)36(48)42(51,58-28)39(5,6)12-11-27-13-24(15-33(45)52-9)14-30(54-27)22-41(50)40(7,8)32(56-37(49)38(2,3)4)21-29(57-41)18-26(44)19-35(47)55-31/h11-12,15,17,23,26-32,36,43-44,48,50-51H,13-14,16,18-22H2,1-10H3/b12-11+,24-15+,25-17+/t23-,26-,27+,28+,29-,30+,31-,32+,36+,41+,42-/m1/s1 C42H64O16 0 Marvin 26.1 7 2026-09-22 +CPD-22175 InChIKey HHANMGRRDYCISA-HWCKPRLCSA-N Marvin 26.1 7 2026-09-22 +CPD-22176 SMILE CCC(O)\C=C\C=C\C(=O)O[C@H]1\C(C[C@H]2C[C@@H](OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(C[C@@H]4C\C(C[C@@H](O4)\C=C\C(C)(C)[C@]1(O)O2)=C\C(=O)OC)O3)[C@@H](C)O)=C\C(=O)OC C47H68O18 0 Marvin 26.1 7 2026-09-22 +CPD-22176 InChI InChI=1S/C47H68O18/c1-10-31(50)13-11-12-14-39(52)63-43-30(21-41(54)59-9)20-34-24-37(27(2)48)62-42(55)23-32(51)22-35-25-38(60-28(3)49)45(6,7)46(56,64-35)26-36-18-29(19-40(53)58-8)17-33(61-36)15-16-44(4,5)47(43,57)65-34/h11-16,19,21,27,31-38,43,48,50-51,56-57H,10,17-18,20,22-26H2,1-9H3/b13-11+,14-12+,16-15+,29-19+,30-21+/t27-,31?,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 C47H68O18 0 Marvin 26.1 7 2026-09-22 +CPD-22176 InChIKey FHGLMEYTRPWSLO-YMHKSPTMSA-N Marvin 26.1 7 2026-09-22 +CPD-22177 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O C42H62O14 0 Marvin 26.1 7 2026-09-22 +CPD-22177 InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1 C42H62O14 0 Marvin 26.1 7 2026-09-22 +CPD-22177 InChIKey QMDQQCXRPALIRV-KPIQITSKSA-N Marvin 26.1 7 2026-09-22 +CPD-22178 SMILE COC(=O)CC1=CC2O[C@@H](C1)C[C@@H](OC(=O)C[C@H](O)C[C@@H]1C[C@H](OC(=O)C(C)(C)C)C(C)(C)[C@](O)(C[C@@H]3C\C(C[C@@H](O3)\C=C\C2(C)C)=C\C(=O)OC)O1)[C@@H](C)O C42H64O14 0 Marvin 26.1 7 2026-09-22 +CPD-22178 InChI InChI=1S/C42H64O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-17,24,27-34,43-44,49H,13-15,18-23H2,1-10H3/b12-11+,25-17+/t24-,27-,28+,29+,30-,31+,32-,33?,34+,42+/m1/s1 C42H64O14 0 Marvin 26.1 7 2026-09-22 +CPD-22178 InChIKey IABNGLPPPJZKID-SJLIVOCMSA-N Marvin 26.1 7 2026-09-22 +CPD-22179 SMILE COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C\C(=O)OC)[C@@H](C)O C42H64O15 0 Marvin 26.1 7 2026-09-22 +CPD-22179 InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1 C42H64O15 0 Marvin 26.1 7 2026-09-22 +CPD-22179 InChIKey AVJAOOKIOFJJOC-VXOITNNESA-N Marvin 26.1 7 2026-09-22 +CPD-22180 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCCC(=O)O2)C1(C)C C27H42NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22180 InChI InChI=1S/C27H43NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-18,20-23,25,30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,20+,21-,22-,23-,25+,27-/m1/s1 C27H42NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22180 InChIKey YEOHBVHDIRWTMZ-UGJMJYKZSA-M Marvin 26.1 7 2026-09-22 +CPD-22181 SMILE C[C@H]1O[C@@](O)(CC([O-])=NC[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O2)CC(=C)[C@H]1C C21H36NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-22181 InChI InChI=1S/C21H37NO7/c1-12-8-21(27,29-14(3)13(12)2)9-19(26)22-10-16-7-17(25)20(4,5)18(28-16)6-15(24)11-23/h13-18,23-25,27H,1,6-11H2,2-5H3,(H,22,26)/p-1/t13-,14-,15+,16+,17-,18-,21-/m1/s1 C21H36NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-22181 InChIKey YWJZKKGHAWXBLL-QLCFXWRVSA-M Marvin 26.1 7 2026-09-22 +CPD-22182 SMILE COC[C@H](C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@@]1(O)CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22182 InChI InChI=1S/C24H43NO9/c1-13-11-24(29,34-15(3)14(13)2)20(27)21(28)25-22(32-8)17-10-18(26)23(4,5)19(33-17)9-16(31-7)12-30-6/h14-20,22,26-27,29H,1,9-12H2,2-8H3,(H,25,28)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22182 InChIKey NNNVJFAPLNIYPF-FQZCGRDXSA-M Marvin 26.1 7 2026-09-22 +CPD-22183 SMILE COC[C@H](C[C@H]1O[C@@H](CC(=O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)OC C25H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22183 InChI InChI=1S/C25H43NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-18,20-21,23,28H,1,10-13H2,2-9H3,(H,26,29)/p-1/t15-,16-,17+,18+,20-,21-,23+,25-/m1/s1 C25H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22183 InChIKey XWFDVJNZERXRSB-KHWGNZPASA-M Marvin 26.1 7 2026-09-22 +CPD-22184 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C(\[O-])=N\C=C\C(C)[C@@H](O)C(C)C(=O)N1CCC[C@H]1C([O-])=NCC([O-])=N C26H39N4O8 -3 Marvin 26.1 7 2026-09-22 +CPD-22184 InChI InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/p-3/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1 C26H39N4O8 -3 Marvin 26.1 7 2026-09-22 +CPD-22184 InChIKey VANNEGUZJFATRF-ZXJKYMOHSA-K Marvin 26.1 7 2026-09-22 +CPD-22185 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@@H](O)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O1 C22H38NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22185 InChI InChI=1S/C22H39NO9/c1-11-9-22(30-6,32-13(3)12(11)2)18(27)20(29)23-19(28)15-8-16(26)21(4,5)17(31-15)7-14(25)10-24/h12-19,24-28H,1,7-10H2,2-6H3,(H,23,29)/p-1/t12-,13-,14+,15+,16-,17-,18-,19+,22-/m1/s1 C22H38NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22185 InChIKey VAHWJODAAILOLJ-FJWSZNLPSA-M Marvin 26.1 7 2026-09-22 +CPD-22186 SMILE CO[C@H](CO)C[C@H]1O[C@@H](C[C@@H](O)C1(C)C)[C@H](OC)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C24H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22186 InChI InChI=1S/C24H43NO9/c1-13-11-24(32-8,34-15(3)14(13)2)20(28)21(29)25-22(31-7)17-10-18(27)23(4,5)19(33-17)9-16(12-26)30-6/h14-20,22,26-28H,1,9-12H2,2-8H3,(H,25,29)/p-1/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1 C24H42NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22186 InChIKey RYMNJJUXEZDWPS-FQZCGRDXSA-M Marvin 26.1 7 2026-09-22 +CPD-22187 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1C[C@@H](O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H46NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-22187 InChI InChI=1S/C31H47NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-25,27,29,33-37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,24-,25-,27+,29+/m1/s1 C31H46NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-22187 InChIKey BNNIEBYABSNREN-CYRUSRGFSA-M Marvin 26.1 7 2026-09-22 +CPD-22188 SMILE CO[C@@H](CC(C)=C)[C@H](O)C([O-])=N[C@@H](OC)[C@@H]1CC(=O)C(C)(C)[C@@H](C[C@H](O)[C@@H](C)[C@H]2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1 C31H44NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-22188 InChI InChI=1S/C31H45NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-23,25,27,29,33-35,37H,1,9-10,12-13H2,2-8H3,(H,32,38)/p-1/t16-,19+,21-,22+,23+,25-,27+,29+/m1/s1 C31H44NO11 -1 Marvin 26.1 7 2026-09-22 +CPD-22188 InChIKey MSZITYUGWBXQOC-BTSGJVQSSA-M Marvin 26.1 7 2026-09-22 +CPD-22190 SMILE CO[C@H](CO)C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC C25H42NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22190 InChI InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/p-1/t14-,15-,16+,17-,18+,19-,20-,21-,23+,25-/m1/s1 C25H42NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22190 InChIKey AAABMNXUOFPYQK-DJKHTABZSA-M Marvin 26.1 7 2026-09-22 +CPD-22191 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@H]1O[C@H](CO)C(C)(C)[C@H](O)[C@H]1O C20H34NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-22191 InChI InChI=1S/C20H35NO8/c1-10-7-20(27-6,29-12(3)11(10)2)17(25)18(26)21-8-13-15(23)16(24)19(4,5)14(9-22)28-13/h11-17,22-25H,1,7-9H2,2-6H3,(H,21,26)/p-1/t11-,12-,13-,14-,15+,16-,17-,20-/m1/s1 C20H34NO8 -1 Marvin 26.1 7 2026-09-22 +CPD-22191 InChIKey DCZMMILMODFEMS-AUYDAGNDSA-M Marvin 26.1 7 2026-09-22 +CPD-22192 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=N[C@H]1OCO[C@@H]2[C@@H](O)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]12 C23H38NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22192 InChI InChI=1S/C23H39NO10/c1-11-8-23(30-6,34-13(3)12(11)2)19(28)20(29)24-21-17-16(31-10-32-21)18(27)22(4,5)15(33-17)7-14(26)9-25/h12-19,21,25-28H,1,7-10H2,2-6H3,(H,24,29)/p-1/t12-,13-,14+,15-,16+,17-,18-,19-,21+,23-/m1/s1 C23H38NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22192 InChIKey MPSRCJWTLGCJFM-GBFCGSDTSA-M Marvin 26.1 7 2026-09-22 +CPD-22193 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CO)C1(C)C C22H36NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22193 InChI InChI=1S/C22H37NO9/c1-11-8-22(28-7,32-13(3)12(11)2)17(25)19(26)23-20-16-15(29-10-30-20)18(27-6)21(4,5)14(9-24)31-16/h12-18,20,24-25H,1,8-10H2,2-7H3,(H,23,26)/p-1/t12-,13-,14-,15+,16-,17-,18-,20+,22-/m1/s1 C22H36NO9 -1 Marvin 26.1 7 2026-09-22 +CPD-22193 InChIKey OBDAALQFQJRDKI-MTWQOCFNSA-M Marvin 26.1 7 2026-09-22 +CPD-22194 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCCC(O)O2)C1(C)C C27H44NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22194 InChI InChI=1S/C27H45NO10/c1-14-12-27(33-7,38-16(3)15(14)2)22(30)24(31)28-25-21-20(34-13-35-25)23(32-6)26(4,5)18(37-21)11-17-9-8-10-19(29)36-17/h15-23,25,29-30H,1,8-13H2,2-7H3,(H,28,31)/p-1/t15-,16-,17-,18-,19?,20+,21-,22-,23-,25+,27-/m1/s1 C27H44NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22194 InChIKey KRUGJXMIOXHJEU-VVYDIQHDSA-M Marvin 26.1 7 2026-09-22 +CPD-22196 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H]2CCC(=O)O2)C1(C)C C26H40NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22196 InChI InChI=1S/C26H41NO10/c1-13-11-26(32-7,37-15(3)14(13)2)21(29)23(30)27-24-20-19(33-12-34-24)22(31-6)25(4,5)17(36-20)10-16-8-9-18(28)35-16/h14-17,19-22,24,29H,1,8-12H2,2-7H3,(H,27,30)/p-1/t14-,15-,16-,17-,19+,20-,21-,22-,24+,26-/m1/s1 C26H40NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22196 InChIKey QLDOXRUFJHMOHG-TUKKCKGYSA-M Marvin 26.1 7 2026-09-22 +CPD-22197 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCO)C1(C)C C27H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22197 InChI InChI=1S/C27H47NO10/c1-15-13-27(34-7,38-17(3)16(15)2)22(31)24(32)28-25-21-20(35-14-36-25)23(33-6)26(4,5)19(37-21)12-18(30)10-8-9-11-29/h16-23,25,29-31H,1,8-14H2,2-7H3,(H,28,32)/p-1/t16-,17-,18-,19-,20+,21-,22-,23-,25+,27-/m1/s1 C27H46NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-22197 InChIKey AHTAOAFUYYVTGB-JANQJJKJSA-M Marvin 26.1 7 2026-09-22 +CPD-22198 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H47NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22198 InChI InChI=1S/C31H49NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-22,24-27,29,33,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H47NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22198 InChIKey GOTSPIQWNXNTJN-DBDVOEHXSA-L Marvin 26.1 7 2026-09-22 +CPD-22199 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](CC(=O)CCC\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22199 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10,12,14,19-20,22,24-27,29,36H,1,9,11,13,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,14-12+/t19-,20-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22199 InChIKey GSZPCYDVSQSFCR-MORDQCKUSA-L Marvin 26.1 7 2026-09-22 +CPD-22200 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C([O-])=O)C1(C)C C33H49NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22200 InChI InChI=1S/C33H51NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h8-10,12,14,16,21-24,26-29,31,35,38H,1,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b9-8+,12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H49NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22200 InChIKey YHLFCZDARSKZMF-KDCVIZGGSA-L Marvin 26.1 7 2026-09-22 +CPD-22201 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)CCCCC\C=C\C=C\C([O-])=O)C1(C)C C33H51NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22201 InChI InChI=1S/C33H53NO11/c1-20-18-33(41-7,45-22(3)21(20)2)28(38)30(39)34-31-27-26(42-19-43-31)29(40-6)32(4,5)24(44-27)17-23(35)15-13-11-9-8-10-12-14-16-25(36)37/h10,12,14,16,21-24,26-29,31,35,38H,1,8-9,11,13,15,17-19H2,2-7H3,(H,34,39)(H,36,37)/p-2/b12-10+,16-14+/t21-,22-,23-,24-,26+,27-,28-,29-,31+,33-/m1/s1 C33H51NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22201 InChIKey GPXPURZFBZDABC-ATXVUWGDSA-L Marvin 26.1 7 2026-09-22 +CPD-22202 SMILE CO[C@@H](C[C@H]1O[C@H]2[C@H](OCO[C@@H]2[C@@H](OC)C1(C)C)N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)\C=C\C\C=C\C=C\C([O-])=O C32H47NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22202 InChI InChI=1S/C32H49NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(38-6)14-12-10-9-11-13-15-24(34)35/h9,11-15,20-23,25-28,30,36H,1,10,16-18H2,2-8H3,(H,33,37)(H,34,35)/p-2/b11-9+,14-12+,15-13+/t20-,21-,22-,23-,25+,26-,27-,28-,30+,32-/m1/s1 C32H47NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22202 InChIKey PSOMSXIQCPHRCJ-HIXQHMBUSA-L Marvin 26.1 7 2026-09-22 +CPD-22203 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@@H]2O[C@H](C[C@H](O)\C=C\C\C=C\C=C\C([O-])=O)C1(C)C C31H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22203 InChI InChI=1S/C31H47NO11/c1-18-16-31(39-7,43-20(3)19(18)2)26(36)28(37)32-29-25-24(40-17-41-29)27(38-6)30(4,5)22(42-25)15-21(33)13-11-9-8-10-12-14-23(34)35/h8,10-14,19-22,24-27,29,33,36H,1,9,15-17H2,2-7H3,(H,32,37)(H,34,35)/p-2/b10-8+,13-11+,14-12+/t19-,20-,21-,22-,24+,25-,26-,27-,29+,31-/m1/s1 C31H45NO11 -2 Marvin 26.1 7 2026-09-22 +CPD-22203 InChIKey LMFMOBJDPHWCJT-PAVAIJQVSA-L Marvin 26.1 7 2026-09-22 +CPD-22206 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C37H60N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-22206 InChI InChI=1S/C37H61N5O12/c1-21-19-37(50-7,54-23(3)22(21)2)30(45)32(46)42-33-29-28(51-20-52-33)31(49-6)36(4,5)26(53-29)18-24(43)14-11-9-8-10-12-16-27(44)41-25(34(47)48)15-13-17-40-35(38)39/h8,10,12,16,22-26,28-31,33,43,45H,1,9,11,13-15,17-20H2,2-7H3,(H,41,44)(H,42,46)(H,47,48)(H4,38,39,40)/p-1/b10-8+,16-12+/t22-,23-,24-,25+,26-,28+,29+,30-,31-,33+,37-/m1/s1 C37H60N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-22206 InChIKey AXVYUJOZRMCOOU-KRDBYCOVSA-M Marvin 26.1 7 2026-09-22 +CPD-2221 SMILE C\N=C(/C)[C@H](O)c1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-2221 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-7,10,12H,1-2H3/b11-8+/t10-/m0/s1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +CPD-2221 InChIKey WJOBFSVTSCWIDG-NGPGYTDTSA-N Marvin 26.1 7 2026-09-22 +CPD-22210 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@]3(CC(=C)[C@@H](C)[C@@H](C)O3)OC)[C@H]2O[C@H](C[C@H]2CC[C@H](O)C(O2)C(=O)\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C39H59N5O14 -2 Marvin 26.1 7 2026-09-22 +CPD-22210 InChI InChI=1S/C39H61N5O14/c1-20-18-39(53-7,58-22(3)21(20)2)32(48)34(49)44-35-31-30(54-19-55-35)33(52-6)38(4,5)27(57-31)17-23-14-15-26(46)29(56-23)25(45)12-8-9-13-28(47)43-24(36(50)51)11-10-16-42-37(40)41/h8-9,12-13,21-24,26-27,29-33,35,46,48H,1,10-11,14-19H2,2-7H3,(H,43,47)(H,44,49)(H,50,51)(H4,40,41,42)/p-2/b12-8+,13-9+/t21-,22-,23-,24+,26+,27-,29?,30+,31+,32-,33-,35+,39-/m1/s1 C39H59N5O14 -2 Marvin 26.1 7 2026-09-22 +CPD-22210 InChIKey VDRCSBQXNGQNBW-BQGVFEKPSA-L Marvin 26.1 7 2026-09-22 +CPD-22211 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-22 +CPD-22211 InChI InChI=1S/C39H65N5O11/c1-24-23-39(53-8,55-26(3)25(24)2)33(47)34(48)44-35(52-7)29-22-30(51-6)38(4,5)31(54-29)21-27(45)17-14-12-10-9-11-13-15-19-32(46)43-28(36(49)50)18-16-20-42-37(40)41/h9-11,13,15,19,25-31,33,35,45,47H,1,12,14,16-18,20-23H2,2-8H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/p-1/b10-9+,13-11+,19-15+/t25-,26-,27-,28+,29+,30-,31-,33-,35+,39-/m1/s1 C39H64N5O11 -1 Marvin 26.1 7 2026-09-22 +CPD-22211 InChIKey ZQCDNFWZISLSIM-PDMVNZJUSA-M Marvin 26.1 7 2026-09-22 +CPD-22212 SMILE CO[C@@]1(CC(=C)[C@@H](C)[C@@H](C)O1)[C@H](O)C([O-])=NC[C@@H]1C[C@H](O)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\[O-])=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)O1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-22 +CPD-22212 InChI InChI=1S/C37H61N5O10/c1-23-21-37(50-6,52-25(3)24(23)2)32(46)33(47)41-22-27-20-29(44)36(4,5)30(51-27)19-26(43)15-12-10-8-7-9-11-13-17-31(45)42-28(34(48)49)16-14-18-40-35(38)39/h7-9,11,13,17,24-30,32,43-44,46H,1,10,12,14-16,18-22H2,2-6H3,(H,41,47)(H,42,45)(H,48,49)(H4,38,39,40)/p-2/b8-7+,11-9+,17-13+/t24-,25-,26-,27+,28+,29+,30-,32-,37-/m1/s1 C37H59N5O10 -2 Marvin 26.1 7 2026-09-22 +CPD-22212 InChIKey SCSOGTFLRGRNKB-ONWQKTSHSA-L Marvin 26.1 7 2026-09-22 +CPD-22213 SMILE CO[C@@H]1[C@H]2OCO[C@H](N=C([O-])[C@@H](O)[C@@]3(O)CC(=C)[C@@H](C)[C@@H](C)O3)[C@H]2O[C@H](C[C@H](O)CCC\C=C\C=C\C=C\C(\O)=N\[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C1(C)C C38H60N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-22213 InChI InChI=1S/C38H61N5O12/c1-22-20-38(50,55-24(3)23(22)2)31(46)33(47)43-34-30-29(52-21-53-34)32(51-6)37(4,5)27(54-30)19-25(44)15-12-10-8-7-9-11-13-17-28(45)42-26(35(48)49)16-14-18-41-36(39)40/h7-9,11,13,17,23-27,29-32,34,44,46,50H,1,10,12,14-16,18-21H2,2-6H3,(H,42,45)(H,43,47)(H,48,49)(H4,39,40,41)/p-1/b8-7+,11-9+,17-13+/t23-,24-,25-,26+,27-,29+,30+,31-,32-,34+,38-/m1/s1 C38H60N5O12 -1 Marvin 26.1 7 2026-09-22 +CPD-22213 InChIKey XXPKXSKJNMBYRZ-CNPVEUJNSA-M Marvin 26.1 7 2026-09-22 +CPD-22214 SMILE CO[C@H](N=C([O-])[C@@H](O)[C@]1(CC(=C)[C@@H](C)[C@@H](C)O1)OC)[C@@H]1C[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CCC\C=C\C=C\C([O-])=O)O1 C31H49NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-22214 InChI InChI=1S/C31H51NO10/c1-19-18-31(40-8,42-21(3)20(19)2)27(36)28(37)32-29(39-7)23-17-24(38-6)30(4,5)25(41-23)16-22(33)14-12-10-9-11-13-15-26(34)35/h9,11,13,15,20-25,27,29,33,36H,1,10,12,14,16-18H2,2-8H3,(H,32,37)(H,34,35)/p-2/b11-9+,15-13+/t20-,21-,22-,23+,24-,25-,27-,29+,31-/m1/s1 C31H49NO10 -2 Marvin 26.1 7 2026-09-22 +CPD-22214 InChIKey DOERNKDPZZWHPM-QTDQEMFMSA-L Marvin 26.1 7 2026-09-22 +CPD-22217 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO C23H40O3 0 Marvin 26.1 7 2026-09-22 +CPD-22217 InChI InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15- C23H40O3 0 Marvin 26.1 7 2026-09-22 +CPD-22217 InChIKey CUJUUWXZAQHCNC-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +CPD-22218 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC[NH3+] C22H38NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22218 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)25-21-20-23/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21,23H2,1H3/p+1/b7-6-,10-9-,13-12-,16-15- C22H38NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22218 InChIKey DLHLOYYQQGSXCC-DOFZRALJSA-O Marvin 26.1 7 2026-09-22 +CPD-22219 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCc1ccc(O)c(O)c1 C28H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22219 InChI InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/p-1/b7-6-,10-9-,13-12-,16-15- C28H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22219 InChIKey MVVPIAAVGAWJNQ-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +CPD-2222 SMILE O[C@H](Cc1ccc(O)cc1)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-2222 InChI InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13)/p-1/t8-/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-2222 InChIKey JVGVDSSUAVXRDY-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +CPD-22220 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C28H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-22220 InChI InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/b10-9-,13-12-,16-15-,19-18-/t27-/m1/s1 C28H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-22220 InChIKey LAXQYRRMGGEGOH-JXRLJXCWSA-N Marvin 26.1 7 2026-09-22 +CPD-22221 SMILE [NH3+][C@@H](CO)C(=O)CCCCCCCCCCCCCCC[*] C18H37NO2R 1 Marvin 26.1 7 2026-09-22 +CPD-22222 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-22 +CPD-22222 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)29-20-22(24)21-30-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-22 +CPD-22222 InChIKey XBFQFMCUPHZKTI-NZRYSPDRSA-L Marvin 26.1 7 2026-09-22 +CPD-22224 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O C29H46O18P3 -5 Marvin 26.1 7 2026-09-22 +CPD-22224 InChI InChI=1S/C29H51O18P3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)44-22(20-30)21-43-50(41,42)47-27-24(32)25(33)28(45-48(35,36)37)29(26(27)34)46-49(38,39)40/h6-7,9-10,12-13,15-16,22,24-30,32-34H,2-5,8,11,14,17-21H2,1H3,(H,41,42)(H2,35,36,37)(H2,38,39,40)/p-5/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25+,26+,27-,28-,29-/m1/s1 C29H46O18P3 -5 Marvin 26.1 7 2026-09-22 +CPD-22224 InChIKey GLUKSHUXVWQCSZ-XGEBHBQISA-I Marvin 26.1 7 2026-09-22 +CPD-22225 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-22225 InChI InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17?,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-22225 InChIKey DXWHOKCXBGLTMQ-IGTOTMRRSA-N Marvin 26.1 7 2026-09-22 +CPD-22226 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])([O-])=O C23H37O7P -2 Marvin 26.1 7 2026-09-22 +CPD-22226 InChI InChI=1S/C23H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(25)30-22(20-24)21-29-31(26,27)28/h6-7,9-10,12-13,15-16,22,24H,2-5,8,11,14,17-21H2,1H3,(H2,26,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t22-/m1/s1 C23H37O7P -2 Marvin 26.1 7 2026-09-22 +CPD-22226 InChIKey BDCFJMBXZCIVRH-NZRYSPDRSA-L Marvin 26.1 7 2026-09-22 +CPD-22227 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-22227 InChI InChI=1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1 C31H52O 0 Marvin 26.1 7 2026-09-22 +CPD-22227 InChIKey XJLZCPIILZRCPS-ANMPWZFDSA-N Marvin 26.1 7 2026-09-22 +CPD-22228 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-22228 InChI InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3/b13-11-,19-17-,24-22-,30-28-/t39-/m0/s1 C41H72O5 0 Marvin 26.1 7 2026-09-22 +CPD-22228 InChIKey NSXLMTYRMFVYNT-IUJDHQGTSA-N Marvin 26.1 7 2026-09-22 +CPD-22229 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C47H80O19P3 -5 Marvin 26.1 7 2026-09-22 +CPD-22229 InChI InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/p-5/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 C47H80O19P3 -5 Marvin 26.1 7 2026-09-22 +CPD-22229 InChIKey CNWINRVXAYPOMW-FCNJXWMTSA-I Marvin 26.1 7 2026-09-22 +CPD-22230 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC C41H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD-22230 InChI InChI=1S/C41H73O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,24-22-,30-28-/t39-/m1/s1 C41H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD-22230 InChIKey AXJKOPKPNZMCIN-GSEBOFAUSA-L Marvin 26.1 7 2026-09-22 +CPD-22231 SMILE O[C@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22231 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22231 InChIKey ZVQAVWAHRUNNPG-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +CPD-22232 SMILE O[C@@H]1C[C@H](O)[C@H](O)CO1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22232 InChI InChI=1S/C5H10O4/c6-3-1-5(8)9-2-4(3)7/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22232 InChIKey ZVQAVWAHRUNNPG-LMVFSUKVSA-N Marvin 26.1 7 2026-09-22 +CPD-22234 SMILE CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC C34H50O12 0 Marvin 26.1 7 2026-09-22 +CPD-22234 InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 C34H50O12 0 Marvin 26.1 7 2026-09-22 +CPD-22234 InChIKey IXFPJGBNCFXKPI-FSIHEZPISA-N Marvin 26.1 7 2026-09-22 +CPD-22238 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C25H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22238 InChI InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)26-20-21-32-34(30,31)33-23-24(28)22-27/h6-7,9-10,12-13,15-16,24,27-28H,2-5,8,11,14,17-23H2,1H3,(H,26,29)(H,30,31)/p-2/b7-6-,10-9-,13-12-,16-15-/t24-/m1/s1 C25H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22238 InChIKey PAGKVQGBMADPCS-XSQXPFHXSA-L Marvin 26.1 7 2026-09-22 +CPD-22239 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H46NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22239 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h22,25-26H,2-21H2,1H3,(H,24,27)(H,28,29)/p-2/t22-/m1/s1 C23H46NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22239 InChIKey GWPSWVKRTQYSAW-JOCHJYFZSA-L Marvin 26.1 7 2026-09-22 +CPD-22240 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H44NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22240 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h9-10,22,25-26H,2-8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b10-9-/t22-/m1/s1 C23H44NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22240 InChIKey VBNXVCGZJCGEKO-MZMPXXGTSA-L Marvin 26.1 7 2026-09-22 +CPD-22241 SMILE CCCCCCCCCCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C21H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22241 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)/p-2/t20-/m1/s1 C21H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22241 InChIKey FIXMIXZULLAMCB-HXUWFJFHSA-L Marvin 26.1 7 2026-09-22 +CPD-22242 SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=NCCOP([O-])(=O)OC[C@H](O)CO C23H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22242 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)24-18-19-30-32(28,29)31-21-22(26)20-25/h6-7,9-10,22,25-26H,2-5,8,11-21H2,1H3,(H,24,27)(H,28,29)/p-2/b7-6-,10-9-/t22-/m1/s1 C23H42NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-22242 InChIKey SIFXNALWQVODIM-USWSLJGRSA-L Marvin 26.1 7 2026-09-22 +CPD-22243 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=NCC([O-])=O C20H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22243 InChI InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h9-10H,2-8,11-18H2,1H3,(H,21,22)(H,23,24)/p-1/b10-9- C20H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22243 InChIKey HPFXACZRFJDURI-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-22244 SMILE CCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C20H39NO4S -2 Marvin 26.1 7 2026-09-22 +CPD-22244 InChI 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InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(27-26)17-15-18-22(25)23-19-20-24/h6-7,9-10,12-14,16,21,24,26H,2-5,8,11,15,17-20H2,1H3,(H,23,25)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22251 InChIKey NRRVDWCDRSNOQC-CGVLYMEPSA-M Marvin 26.1 7 2026-09-22 +CPD-22252 SMILE CCCCC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22252 InChI InChI=1S/C22H37NO4/c1-2-3-4-5-10-13-16-21(27-26)17-14-11-8-6-7-9-12-15-18-22(25)23-19-20-24/h7-11,13-14,17,21,24,26H,2-6,12,15-16,18-20H2,1H3,(H,23,25)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22252 InChIKey GCCVHONSOCKRRX-KUJNIBRASA-N Marvin 26.1 7 2026-09-22 +CPD-22253 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22253 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-10-13-16-21(25)17-14-11-8-6-7-9-12-15-18-22(26)23-19-20-24/h7-11,13-14,17,21,24-25H,2-6,12,15-16,18-20H2,1H3,(H,23,26)/b9-7-,11-8-,13-10-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22253 InChIKey SRDAATFQYBQFIF-KUJNIBRASA-N Marvin 26.1 7 2026-09-22 +CPD-22254 SMILE CCCCC\C=C/C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=NCCO C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22254 InChI InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21(25)17-15-18-22(26)23-19-20-24/h6-7,9-10,12-14,16,21,24-25H,2-5,8,11,15,17-20H2,1H3,(H,23,26)/p-1/b7-6-,10-9-,13-12-,16-14+/t21-/m1/s1 C22H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22254 InChIKey MRNMGNVOYBTKOE-CGVLYMEPSA-M Marvin 26.1 7 2026-09-22 +CPD-22255 SMILE CCCCC[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22255 InChI InChI=1S/C22H37NO4/c1-2-3-13-16-21(27-26)17-14-11-9-7-5-4-6-8-10-12-15-18-22(25)23-19-20-24/h4-5,8-11,14,17,21,24,26H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,25)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO4 0 Marvin 26.1 7 2026-09-22 +CPD-22255 InChIKey FYTZHMGBXWXFFH-BPVVGZHASA-N Marvin 26.1 7 2026-09-22 +CPD-22256 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22256 InChI InChI=1S/C22H37NO3/c1-2-3-13-16-21(25)17-14-11-9-7-5-4-6-8-10-12-15-18-22(26)23-19-20-24/h4-5,8-11,14,17,21,24-25H,2-3,6-7,12-13,15-16,18-20H2,1H3,(H,23,26)/b5-4-,10-8-,11-9-,17-14+/t21-/m0/s1 C22H37NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22256 InChIKey XZQKRCUYLKDPEK-BPVVGZHASA-N Marvin 26.1 7 2026-09-22 +CPD-22257 SMILE CCCCC[C@H](OO)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22257 InChI InChI=1S/C20H32O5/c1-2-3-9-15-19(25-24)16-11-8-6-4-5-7-10-13-18(21)14-12-17-20(22)23/h4-8,10-11,16,18-19,21,24H,2-3,9,12-15,17H2,1H3,(H,22,23)/p-1/b5-4+,8-6-,10-7+,16-11+/t18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22257 InChIKey LGSROQVPGYXPPU-MZIOKOMLSA-M Marvin 26.1 7 2026-09-22 +CPD-22258 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/C[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22258 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h4-8,10-11,14,18-19,21-22H,2-3,9,12-13,15-17H2,1H3,(H,23,24)/p-1/b6-4+,7-5-,11-8+,14-10+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22258 InChIKey ZIGHCKCAANLNAL-CAALDXCPSA-M Marvin 26.1 7 2026-09-22 +CPD-22259 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22259 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22259 InChIKey AZHSPOPOMNJPFD-BVHTXILBSA-M Marvin 26.1 7 2026-09-22 +CPD-22260 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22260 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22260 InChIKey YNHSGCYEQVDEOY-PNULVCHJSA-M Marvin 26.1 7 2026-09-22 +CPD-22261 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@H](CCCC([O-])=O)OO C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22261 InChI InChI=1S/C20H32O5/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(25-24)16-12-17-20(22)23/h5-8,10-11,14-15,18-19,21,24H,2-4,9,12-13,16-17H2,1H3,(H,22,23)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22261 InChIKey AZHSPOPOMNJPFD-YLMOWEDUSA-M Marvin 26.1 7 2026-09-22 +CPD-22262 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22262 InChI InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22262 InChIKey YNHSGCYEQVDEOY-VFDAXCTFSA-M Marvin 26.1 7 2026-09-22 +CPD-22263 SMILE CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22263 InChI InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22263 InChIKey IXAQOQZEOGMIQS-JEWNPAEBSA-M Marvin 26.1 7 2026-09-22 +CPD-22264 SMILE CC[C@@H](O)\C=C\C=C/C\C=C/C=C/C=C/[C@@H]1O[C@@H]1CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22264 InChI InChI=1S/C20H28O4/c1-2-17(21)13-10-8-6-4-3-5-7-9-11-14-18-19(24-18)15-12-16-20(22)23/h3,5-11,13-14,17-19,21H,2,4,12,15-16H2,1H3,(H,22,23)/p-1/b5-3-,8-6-,9-7+,13-10+,14-11+/t17-,18+,19-/m1/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22264 InChIKey ZPAJZAMPZXISSE-LFWGYIOGSA-M Marvin 26.1 7 2026-09-22 +CPD-22265 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22265 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17-,18-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22265 InChIKey VCYNHQOAZQMPOJ-TZNORDHQSA-O Marvin 26.1 7 2026-09-22 +CPD-22266 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22266 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22266 InChIKey XCAKPWXDUSEAEH-HMLYJFOKSA-O Marvin 26.1 7 2026-09-22 +CPD-22267 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22267 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/p+1/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22267 InChIKey KWVISVAMQJWJSZ-INULWVDGSA-O Marvin 26.1 7 2026-09-22 +CPD-22268 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22268 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h13,16-17,20-24,28H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22268 InChIKey XCAKPWXDUSEAEH-KBJXEFJHSA-O Marvin 26.1 7 2026-09-22 +CPD-22269 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22269 InChI InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24,28H,5-15H2,1-4H3/p+1/t16-,17+,18+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H44NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22269 InChIKey VCYNHQOAZQMPOJ-XGHVASCSSA-O Marvin 26.1 7 2026-09-22 +CPD-22270 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)O[C@]11CC[C@@H](C)C[NH2+]1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22270 InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/p+1/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26-,27-/m1/s1 C27H46NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22270 InChIKey XYNPYHXGMWJBLV-RFGPBLIYSA-O Marvin 26.1 7 2026-09-22 +CPD-22271 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22271 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 +CPD-22271 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +CPD-22272 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H66FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-22272 InChI InChI=1S/C54H68N4O5.Fe/c1-11-40-36(7)45-30-50-54(51(59)23-15-22-35(6)21-14-20-34(5)19-13-18-33(4)17-12-16-32(2)3)39(10)46(58-50)28-43-37(8)41(24-26-52(60)61)48(56-43)31-49-42(25-27-53(62)63)38(9)44(57-49)29-47(40)55-45;/h11,16,18,20,22,28-31,51,56,58-59H,1,12-15,17,19,21,23-27H2,2-10H3,(H,60,61)(H,62,63);/q;+2/p-2/b33-18+,34-20+,35-22+,43-28-,44-29-,45-30-,46-28-,47-29-,48-31-,49-31-,50-30-;/t51-;/m0./s1 C54H66FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-22272 InChIKey QXQGIHMRBSYBJB-CBUJNQMOSA-L Marvin 26.1 7 2026-09-22 +CPD-22273 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H64FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22273 InChI InChI=1S/C54H66N4O4.Fe/c1-11-41-37(7)47-31-50-42(24-13-12-18-34(4)20-15-22-36(6)23-16-21-35(5)19-14-17-33(2)3)38(8)45(56-50)29-46-39(9)43(25-27-53(59)60)51(57-46)32-52-44(26-28-54(61)62)40(10)48(58-52)30-49(41)55-47;/h11,13,17-18,21-22,24,29-32,55,58H,1,12,14-16,19-20,23,25-28H2,2-10H3,(H,59,60)(H,61,62);/q;+2/p-2/b24-13+,34-18+,35-21+,36-22+,45-29-,46-29-,47-31-,48-30-,49-30-,50-31-,51-32-,52-32-; C54H64FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22273 InChIKey FAKIAYSHNMSEGO-CABQFBGCSA-L Marvin 26.1 7 2026-09-22 +CPD-22274 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H56FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22274 InChI InChI=1S/C49H58N4O4.Fe/c1-10-36-32(6)42-27-45-37(20-12-11-16-30(4)18-14-19-31(5)17-13-15-29(2)3)33(7)40(51-45)25-41-34(8)38(21-23-48(54)55)46(52-41)28-47-39(22-24-49(56)57)35(9)43(53-47)26-44(36)50-42;/h10,12,15-16,19-20,25-28,50,53H,1,11,13-14,17-18,21-24H2,2-9H3,(H,54,55)(H,56,57);/q;+2/p-2/b20-12+,30-16+,31-19+,40-25-,41-25-,42-27-,43-26-,44-26-,45-27-,46-28-,47-28-; C49H56FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22274 InChIKey XENWPCMTXCIIEM-YSKCIBOZSA-L Marvin 26.1 7 2026-09-22 +CPD-22275 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C54H65FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-22275 InChI InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,56,59-60H,1,11-14,16,18,20,22-26H2,2-9H3,(H,61,62)(H,63,64);/q;+2/p-1/b33-17+,34-19+,35-21+,42-31?,43-27-,44-29?,45-28?,47-30?;/t51-;/m0./s1 C54H65FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-22275 InChIKey ZJCAXRLRBJKRCZ-PVMNYXOSSA-M Marvin 26.1 7 2026-09-22 +CPD-22276 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H38NO6PR -1 Marvin 26.1 7 2026-09-22 +CPD-22277 SMILE CC(CO)CC[C@@H](O)[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-22 +CPD-22277 InChI InChI=1S/C27H46O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,28-31H,5,7-15H2,1-4H3/t16?,17-,19+,20-,21+,22+,23-,24-,25+,26+,27+/m1/s1 C27H46O4 0 Marvin 26.1 7 2026-09-22 +CPD-22277 InChIKey HJMSZKKOQIZOLJ-FHHVFETLSA-N Marvin 26.1 7 2026-09-22 +CPD-22278 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H42NO 1 Marvin 26.1 7 2026-09-22 +CPD-22278 InChI InChI=1S/C27H41NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25H,5-12,14-15H2,1-4H3/p+1/t16-,17+,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H42NO 1 Marvin 26.1 7 2026-09-22 +CPD-22278 InChIKey XRXKXXULHUCVCA-OGMJMOSOSA-O Marvin 26.1 7 2026-09-22 +CPD-22279 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-22 +CPD-22279 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-18,20-25H,5-15H2,1-4H3/p+1/t16-,17+,18?,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-22 +CPD-22279 InChIKey DCQBOIHKCBTVFH-XCIZRCLMSA-O Marvin 26.1 7 2026-09-22 +CPD-22280 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CCC5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H46NO 1 Marvin 26.1 7 2026-09-22 +CPD-22280 InChI InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/p+1/t16-,17+,18?,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H46NO 1 Marvin 26.1 7 2026-09-22 +CPD-22280 InChIKey JALVTHFTYRPDMB-NMZJTGJESA-O Marvin 26.1 7 2026-09-22 +CPD-22281 SMILE [O-]S(=O)(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-22 +CPD-22281 InChI InChI=1S/C8H5BrClNO4S/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14/h1-3,11H,(H,12,13,14)/p-1 C8H4BrClNO4S -1 Marvin 26.1 7 2026-09-22 +CPD-22281 InChIKey KZKSBQXQOQUOQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22282 SMILE CC(O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22282 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22282 InChIKey HSJKGGMUJITCBW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22283 SMILE O=Cc1ccncc1 C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-22283 InChI InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD-22283 InChIKey BGUWFUQJCDRPTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22284 SMILE OC[C@@H](O)[C@@H](O)CC=O C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22284 InChI InChI=1S/C5H10O4/c6-2-1-4(8)5(9)3-7/h2,4-5,7-9H,1,3H2/t4-,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22284 InChIKey ASJSAQIRZKANQN-CRCLSJGQSA-N Marvin 26.1 7 2026-09-22 +CPD-22286 SMILE OC[C@H]1O[C@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22286 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5-/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22286 InChIKey PDWIQYODPROSQH-LMVFSUKVSA-N Marvin 26.1 7 2026-09-22 +CPD-22287 SMILE OC[C@H]1O[C@@H](O)C[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22287 InChI InChI=1S/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5+/m0/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-22287 InChIKey PDWIQYODPROSQH-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +CPD-22288 SMILE O[C@@H]1COC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-22288 InChI InChI=1S/C5H8O4/c6-3-1-5(8)9-2-4(3)7/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-22288 InChIKey WJMBPCQZHJVZHJ-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +CPD-22290 SMILE OC[C@@H](O)C(=O)CC([O-])=O C5H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22290 InChI InChI=1S/C5H8O5/c6-2-4(8)3(7)1-5(9)10/h4,6,8H,1-2H2,(H,9,10)/p-1/t4-/m1/s1 C5H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22290 InChIKey FNWZJGILAMUKQY-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-22292 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CO C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22292 InChI InChI=1S/C24H40N7O19P3S/c1-24(2,18(36)21(37)27-4-3-14(34)26-5-6-54-23(38)12(33)7-32)9-47-53(44,45)50-52(42,43)46-8-13-17(49-51(39,40)41)16(35)22(48-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32-33,35-36H,3-9H2,1-2H3,(H,26,34)(H,27,37)(H,42,43)(H,44,45)(H2,25,28,29)(H2,39,40,41)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22292 InChIKey KITNIIFVURZODI-AGCMQPJKSA-I Marvin 26.1 7 2026-09-22 +CPD-22294 SMILE c1ccc2cnncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-22 +CPD-22294 InChI InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H C8H6N2 0 Marvin 26.1 7 2026-09-22 +CPD-22294 InChIKey LFSXCDWNBUNEEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22295 SMILE Oc1cccc2cnccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-22295 InChI InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-22295 InChIKey CSNXUYRHPXGSJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22296 SMILE c1ccc2ncncc2c1 C8H6N2 0 Marvin 26.1 7 2026-09-22 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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C25H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-22299 InChI InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1 C25H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-22299 InChIKey GRQROVWZGGDYSW-ZQMFMVRBSA-N Marvin 26.1 7 2026-09-22 +CPD-223 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-223 InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11-,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-223 InChIKey HDYANYHVCAPMJV-NTWGTYGRSA-J Marvin 26.1 7 2026-09-22 +CPD-22303 SMILE CC([O-])=N[C@@H](COC(C)=O)C([O-])=O C7H9NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-22303 InChI InChI=1S/C7H11NO5/c1-4(9)8-6(7(11)12)3-13-5(2)10/h6H,3H2,1-2H3,(H,8,9)(H,11,12)/p-2/t6-/m0/s1 C7H9NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-22303 InChIKey PTARIFVUPQMDHN-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +CPD-22304 SMILE Oc1ccc(CCC(=O)ON2C(=O)CCC2=O)cc1I C13H12INO5 0 Marvin 26.1 7 2026-09-22 +CPD-22304 InChI InChI=1S/C13H12INO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2 C13H12INO5 0 Marvin 26.1 7 2026-09-22 +CPD-22304 InChIKey JITCCUITUOPXAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22306 SMILE ON1C(=O)CCC1=O C4H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22306 InChI InChI=1S/C4H5NO3/c6-3-1-2-4(7)5(3)8/h8H,1-2H2 C4H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22306 InChIKey NQTADLQHYWFPDB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22307 SMILE O[C@@H]1C[C@@](O)(O[C@H](COP([O-])([O-])=O)[C@H]1O)C([O-])=O C7H10O10P -3 Marvin 26.1 7 2026-09-22 +CPD-22307 InChI InChI=1S/C7H13O10P/c8-3-1-7(12,6(10)11)17-4(5(3)9)2-16-18(13,14)15/h3-5,8-9,12H,1-2H2,(H,10,11)(H2,13,14,15)/p-3/t3-,4-,5+,7-/m1/s1 C7H10O10P -3 Marvin 26.1 7 2026-09-22 +CPD-22307 InChIKey QOYBDYMPWLOFKG-YCHQMNKZSA-K Marvin 26.1 7 2026-09-22 +CPD-22308 SMILE CC1CCC(=O)O1 C5H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22308 InChI InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3 C5H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22308 InChIKey GAEKPEKOJKCEMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22309 SMILE [NH3+][C@@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-22309 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-22309 InChIKey ILRYLPWNYFXEMH-CRCLSJGQSA-N Marvin 26.1 7 2026-09-22 +CPD-22311 SMILE OOS([O-])(=O)=O HO5S -1 Marvin 26.1 7 2026-09-22 +CPD-22311 InChI InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)/p-1 HO5S -1 Marvin 26.1 7 2026-09-22 +CPD-22311 InChIKey FHHJDRFHHWUPDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22313 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22313 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22313 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-22 +CPD-22314 SMILE [Co+].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-22 +CPD-22314 InChI InChI=1S/C48H73N11O8.CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;/q;;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-22 +CPD-22314 InChIKey GGVNUEYERBMHGS-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 +CPD-22315 SMILE O.[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22315 InChI InChI=1S/C48H73N11O8.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;1H2/q;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22315 InChIKey PUBCAJGBHUXWNZ-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 +CPD-22316 SMILE O.[Co++].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22316 InChI InChI=1S/C48H73N11O8.CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;1H2/q;;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;;/m1.../s1 C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22316 InChIKey LKOGOCUTTQBRDA-LDIWWUKTSA-K Marvin 26.1 7 2026-09-22 +CPD-22317 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2R2 -2 Marvin 26.1 7 2026-09-22 +CPD-22319 SMILE CC\C=C/C[C@@H]1[C@@H](CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-22319 InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11+,12+/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-22319 InChIKey GQOBLZKNJFFBSM-PWUVMTTMSA-L Marvin 26.1 7 2026-09-22 +CPD-22323 SMILE COc1c(O)ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc12 C15H19NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22323 InChI InChI=1S/C15H19NO11/c1-24-12-6(18)3-2-5-11(12)26-15(13(22)16(5)23)27-14-10(21)9(20)8(19)7(4-17)25-14/h2-3,7-10,14-15,17-21,23H,4H2,1H3/t7-,8-,9+,10-,14+,15?/m1/s1 C15H19NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22323 InChIKey KLMJJYDVWFCOQY-FTDMXLNHSA-N Marvin 26.1 7 2026-09-22 +CPD-22324 SMILE COc1ccc2N(O)C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2c1OC C16H21NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22324 InChI InChI=1S/C16H21NO11/c1-24-7-4-3-6-12(13(7)25-2)27-16(14(22)17(6)23)28-15-11(21)10(20)9(19)8(5-18)26-15/h3-4,8-11,15-16,18-21,23H,5H2,1-2H3/t8-,9-,10+,11-,15+,16?/m1/s1 C16H21NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22324 InChIKey CFUFRWCJGZYVHK-FJDPONSTSA-N Marvin 26.1 7 2026-09-22 +CPD-22325 SMILE CON1C(=O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2c(OC)c(OC)ccc12 C17H23NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22325 InChI InChI=1S/C17H23NO11/c1-24-8-5-4-7-13(14(8)25-2)28-17(15(23)18(7)26-3)29-16-12(22)11(21)10(20)9(6-19)27-16/h4-5,9-12,16-17,19-22H,6H2,1-3H3/t9-,10-,11+,12-,16+,17?/m1/s1 C17H23NO11 0 Marvin 26.1 7 2026-09-22 +CPD-22325 InChIKey AJLYPYKZKJKHKI-FPUYRSMXSA-N Marvin 26.1 7 2026-09-22 +CPD-22326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC(=C)C([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C13H13N5O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22326 InChI InChI=1S/C13H17N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3,5,7-8,11,19-20H,1-2H2,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t5-,7-,8-,11-/m1/s1 C13H14N5O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-22326 InChIKey UDKOVCTYZZOZNL-IOSLPCCCSA-J Marvin 26.1 7 2026-09-22 +CPD-22327 SMILE O[C@H](COP([O-])(=O)OC(=C)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H18N3O12P -2 Marvin 26.1 7 2026-09-22 +CPD-22327 InChI InChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,24-26H,1,6-7H2,(H,28,29)(H,31,32)(H2,20,21,27,30)/p-2/t13-,14+,15-/m0/s1 C19H18N3O12P -2 Marvin 26.1 7 2026-09-22 +CPD-22327 InChIKey VXQYYXJOSRZXMW-ZNMIVQPWSA-L Marvin 26.1 7 2026-09-22 +CPD-22328 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c3nc([O-])nc([O-])c3[N+](=O)c2cc1C C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-22328 InChI InChI=1S/C27H33N9O16P2/c1-10-3-12-13(4-11(10)2)36(44)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-49-53(45,46)52-54(47,48)50-7-16-20(40)21(41)26(51-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5-,28,29,30,32,33,42,43,44,45,46,47,48)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-22328 InChIKey KAFMIYRNXPHCDK-UYBVJOGSSA-L Marvin 26.1 7 2026-09-22 +CPD-22329 SMILE 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InChI=1S/C16H22O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h2,5,7,9-13,15-20H,3-4H2,1H3,(H,21,22)/p-1/t7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 C16H21O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22368 InChIKey HOKQPTUPMSNUAF-OGJQONSISA-M Marvin 26.1 7 2026-09-22 +CPD-22369 SMILE C[C@]12O[C@H]1[C@@H](O)[C@]1(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 C15H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-22369 InChI InChI=1S/C15H22O10/c1-14-9-13(22-3-2-15(9,21)10(20)11(14)25-14)24-12-8(19)7(18)6(17)5(4-16)23-12/h2-3,5-13,16-21H,4H2,1H3/t5-,6-,7+,8-,9-,10-,11+,12+,13+,14-,15+/m1/s1 C15H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-22369 InChIKey UBAIOTDKPLIEDD-RNCITLLOSA-N Marvin 26.1 7 2026-09-22 +CPD-22370 SMILE C[C@@H]1CC[C@@H]2[C@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22370 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10-/m1/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22370 InChIKey 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InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-H Marvin 26.1 7 2026-09-22 +CPD-22373 SMILE CC(C)=CCC\C(C)=C\CS C10H18S 0 Marvin 26.1 7 2026-09-22 +CPD-22373 InChI InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ C10H18S 0 Marvin 26.1 7 2026-09-22 +CPD-22373 InChIKey FACAUSJJVBMWLV-JXMROGBWSA-N Marvin 26.1 7 2026-09-22 +CPD-22374 SMILE OP([O-])([O-])=[Se] HO3PSe -2 Marvin 26.1 7 2026-09-22 +CPD-22374 InChI InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-2 HO3PSe -2 Marvin 26.1 7 2026-09-22 +CPD-22374 InChIKey JRPHGDYSKGJTKZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-22375 SMILE COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc([O-])c2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O12 0 Marvin 26.1 7 2026-09-22 +CPD-22375 InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/t16-,18-,19+,20-,22-/m1/s1 C22H22O12 0 Marvin 26.1 7 2026-09-22 +CPD-22375 InChIKey CCQDWIRWKWIUKK-QKYBYQKWSA-N Marvin 26.1 7 2026-09-22 +CPD-22376 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C22H23N3O7S -2 Marvin 26.1 7 2026-09-22 +CPD-22376 InChI InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-2/t9-,10-,13+,14+,15-,16-/m1/s1 C22H23N3O7S -2 Marvin 26.1 7 2026-09-22 +CPD-22376 InChIKey JUZNIMUFDBIJCM-ANEDZVCMSA-L Marvin 26.1 7 2026-09-22 +CPD-22377 SMILE [Fe+3].CC(O)=N[C@H]1CCCN(O)C(=O)C=C(C)CCOC(=O)[C@H](CCCN(O)C(=O)\C=C(C)/CCOC(=O)[C@H](CCCN(O)C(=O)C=C(C)CCOC1=O)N=C(C)[O-])N=C(C)[O-] C39H58FeN6O15 1 Marvin 26.1 7 2026-09-22 +CPD-22377 InChI InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q;+3/p-2/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 C39H58FeN6O15 1 Marvin 26.1 7 2026-09-22 +CPD-22377 InChIKey LENNKTLIRMTIBL-IJGXQDLJSA-L Marvin 26.1 7 2026-09-22 +CPD-22378 SMILE [Fe+3].C\C(CCO)=C\C(=O)N(O)CCC[C@@H]1N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C([O-])CN=C1[O-] C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-22 +CPD-22378 InChI InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q;+3/p-5/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1 C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-22 +CPD-22378 InChIKey OUYVUCFLMSWCSW-RQCMKQRDSA-I Marvin 26.1 7 2026-09-22 +CPD-22379 SMILE CCCCCCCC(=O)OCC C10H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-22379 InChI InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 C10H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-22379 InChIKey YYZUSRORWSJGET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22380 SMILE CCCCCCCCCC(=O)OCC C12H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-22380 InChI InChI=1S/C12H24O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h3-11H2,1-2H3 C12H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-22380 InChIKey RGXWDWUGBIJHDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22381 SMILE CCCC(=O)OCC C6H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-22381 InChI InChI=1S/C6H12O2/c1-3-5-6(7)8-4-2/h3-5H2,1-2H3 C6H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-22381 InChIKey OBNCKNCVKJNDBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22382 SMILE [NH3+]C(Cc1ccc(O)c(c1)-c1cc(CC([NH3+])C([O-])=O)ccc1O)C([O-])=O C18H20N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-22382 InChI InChI=1S/C18H20N2O6/c19-13(17(23)24)7-9-1-3-15(21)11(5-9)12-6-10(2-4-16(12)22)8-14(20)18(25)26/h1-6,13-14,21-22H,7-8,19-20H2,(H,23,24)(H,25,26) C18H20N2O6 0 Marvin 26.1 7 2026-09-22 +CPD-22382 InChIKey OQALFHMKVSJFRR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22385 SMILE O\C(=C/CC=C)C([O-])=O C6H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22385 InChI InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2,4,7H,1,3H2,(H,8,9)/p-1/b5-4- C6H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-22385 InChIKey SULAOKHHYKGIPB-PLNGDYQASA-M Marvin 26.1 7 2026-09-22 +CPD-22387 SMILE OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F C13H12F2N6O 0 Marvin 26.1 7 2026-09-22 +CPD-22387 InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 C13H12F2N6O 0 Marvin 26.1 7 2026-09-22 +CPD-22387 InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22388 SMILE CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H13BN2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-22388 InChI InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3 C14H13BN2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-22388 InChIKey UQIDNSKBUXCODH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22389 SMILE CCCCN=C(O)n1c(nc2ccccc12)[NH+]=C([O-])OC C14H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-22389 InChI InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20) C14H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-22389 InChIKey RIOXQFHNBCKOKP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22392 SMILE CCCCCCCCCCCCCCCCOP([O-])(=O)OCC[N+](C)(C)C C21H46NO4P 0 Marvin 26.1 7 2026-09-22 +CPD-22392 InChI InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3 C21H46NO4P 0 Marvin 26.1 7 2026-09-22 +CPD-22392 InChIKey PQLXHQMOHUQAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22393 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H](N=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=[N+]1c1cc(O)c(O)cc1CC2N=C([O-])CC[C@H]([NH3+])C([O-])=O C56H81N18O22 -7 Marvin 26.1 7 2026-09-22 +CPD-22393 InChI InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h21-22,25-28,30-38,43-44,75-76,79-80,95-96H,3-20,23-24,57H2,1-2H3,(H17,58,59,61,62,63,64,65,66,67,68,69,70,71,81,82,83,84,85,86,87,88,89,90,91,92,93,94)/p-7/t27?,28?,30-,31-,32-,33-,34-,35?,36-,37-,38-,43-,44-/m0/s1 C56H81N18O22 -7 Marvin 26.1 7 2026-09-22 +CPD-22393 InChIKey XJMZYXAYMUPRNW-RORTWUPQSA-G Marvin 26.1 7 2026-09-22 +CPD-22395 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCC[NH+]=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CC[NH2+]C2=C(C=C3C=C([O-])C(=O)C=C3[NH+]12)N=C([O-])CCC(N)=O C55H78N18O21 -6 Marvin 26.1 7 2026-09-22 +CPD-22395 InChI InChI=1S/C55H84N18O21/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(94)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(93)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-55(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-41(56)82)20-29-21-39(80)40(81)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-80,93-94H,3-19,23-24H2,1-2H3,(H2,56,82)(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H4,57,58,61)/p-6/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C55H78N18O21 -6 Marvin 26.1 7 2026-09-22 +CPD-22395 InChIKey DAAUVFZUXIGOCK-ZGTZLUHZSA-H Marvin 26.1 7 2026-09-22 +CPD-22396 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C55H75N17O22 -8 Marvin 26.1 7 2026-09-22 +CPD-22396 InChI InChI=1S/C55H83N17O22/c1-27(77)43-53(91)59-15-4-3-8-30(46(84)63-33(11-7-19-71(94)26-76)49(87)68-44(28(2)78)54(92)69-43)62-47(85)32(10-6-18-70(93)25-75)65-50(88)35(23-73)66-48(86)31(9-5-16-60-55(56)57)64-51(89)36(24-74)67-52(90)37-14-17-58-45-34(61-41(81)12-13-42(82)83)20-29-21-39(79)40(80)22-38(29)72(37)45/h20-22,25-28,30-33,35-37,43-44,58,73-74,77-79,93-94H,3-19,23-24H2,1-2H3,(H,59,91)(H,61,81)(H,62,85)(H,63,84)(H,64,89)(H,65,88)(H,66,86)(H,67,90)(H,68,87)(H,69,92)(H,82,83)(H4,56,57,60)/p-8/t27?,28-,30+,31+,32+,33+,35+,36+,37+,43+,44+/m1/s1 C55H75N17O22 -8 Marvin 26.1 7 2026-09-22 +CPD-22396 InChIKey NYBSHYBITMVDLL-DJDUQRCKSA-F Marvin 26.1 7 2026-09-22 +CPD-22397 SMILE CC(O)[C@@H]1N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CCCCN=C([O-])[C@@H]([NH+]=C1[O-])C(C)O)N=C([O-])[C@H](CCCN(O)C=O)N=C([O-])[C@H](CO)N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@H](CO)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC(=O)C([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12 C56H75N17O23 -8 Marvin 26.1 7 2026-09-22 +CPD-22397 InChI InChI=1S/C56H83N17O23/c1-27(78)43-53(91)60-15-4-3-8-30(46(84)64-33(11-7-19-72(96)26-77)49(87)69-44(28(2)79)54(92)70-43)63-47(85)32(10-6-18-71(95)25-76)66-50(88)35(23-74)67-48(86)31(9-5-16-61-56(57)58)65-51(89)36(24-75)68-52(90)37-14-17-59-45-34(62-42(83)13-12-39(80)55(93)94)20-29-21-40(81)41(82)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,59,74-75,78-79,81,95-96H,3-19,23-24H2,1-2H3,(H,60,91)(H,62,83)(H,63,85)(H,64,84)(H,65,89)(H,66,88)(H,67,86)(H,68,90)(H,69,87)(H,70,92)(H,93,94)(H4,57,58,61)/p-8/t27?,28?,30-,31-,32-,33-,35-,36-,37-,43-,44-/m0/s1 C56H75N17O23 -8 Marvin 26.1 7 2026-09-22 +CPD-22397 InChIKey QQEIZVGDTXMQMC-ZGTZLUHZSA-F Marvin 26.1 7 2026-09-22 +CPD-22398 SMILE [O-]C(=N)CCC([O-])=N C4H6N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-22398 InChI InChI=1S/C4H8N2O2/c5-3(7)1-2-4(6)8/h1-2H2,(H2,5,7)(H2,6,8)/p-2 C4H6N2O2 -2 Marvin 26.1 7 2026-09-22 +CPD-22398 InChIKey SNCZNSNPXMPCGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-22399 SMILE OC(CC([O-])=N)C([O-])=N C4H6N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-22399 InChI InChI=1S/C4H8N2O3/c5-3(8)1-2(7)4(6)9/h2,7H,1H2,(H2,5,8)(H2,6,9)/p-2 C4H6N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-22399 InChIKey GYNXTHOOAGYMOK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-224 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-224 InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-224 InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-22 +CPD-22400 SMILE CC(=O)CC(=O)CC([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22400 InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3H2,1H3,(H,9,10)/p-1 C6H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22400 InChIKey ILJSQTXMGCGYMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22401 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[N+](C)(C)C C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-22401 InChI InChI=1S/C26H45N8O17P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-9-55-17(36)10-34(3,4)5)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,37-38H,6-12H2,1-5H3,(H7-,27,28,29,30,31,35,39,40,41,42,43,44,45,46)/p-4/t15-,19-,20-,21+,25-/m1/s1 C26H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-22401 InChIKey YKDFVXJTYIVYPM-ZMHDXICWSA-J Marvin 26.1 7 2026-09-22 +CPD-22402 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD-22402 InChI InChI=1S/C56H106N2O23P2/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(78-47(66)35-41(62)31-25-21-15-11-7-3)51(68)44(77-56(49)81-83(72,73)74)38-75-55-50(58-46(65)34-40(61)30-28-24-20-18-14-10-6-2)54(52(43(37-59)76-55)80-82(69,70)71)79-48(67)36-42(63)32-26-22-16-12-8-4/h39-44,49-56,59-63,68H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,69,70,71)(H2,72,73,74)/p-6/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H100N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD-22402 InChIKey WJWYEGNYBHQNFI-JJHJVXLJSA-H Marvin 26.1 7 2026-09-22 +CPD-22403 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C56H101N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-22403 InChI InChI=1S/C56H105N2O20P/c1-5-9-13-17-19-23-27-29-39(60)33-45(64)57-49-53(76-47(66)35-41(62)31-25-21-15-11-7-3)51(68)43(37-59)74-55(49)73-38-44-52(69)54(77-48(67)36-42(63)32-26-22-16-12-8-4)50(56(75-44)78-79(70,71)72)58-46(65)34-40(61)30-28-24-20-18-14-10-6-2/h39-44,49-56,59-63,68-69H,5-38H2,1-4H3,(H,57,64)(H,58,65)(H2,70,71,72)/p-4/t39-,40-,41-,42-,43-,44-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1 C56H101N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-22403 InChIKey AURQFYQUSYURMF-JJHJVXLJSA-J Marvin 26.1 7 2026-09-22 +CPD-22404 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C28H51NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-22404 InChI InChI=1S/C28H54NO12P/c1-3-5-7-9-10-12-14-15-20(31)17-23(33)29-25-27(26(35)22(19-30)39-28(25)41-42(36,37)38)40-24(34)18-21(32)16-13-11-8-6-4-2/h20-22,25-28,30-32,35H,3-19H2,1-2H3,(H,29,33)(H2,36,37,38)/p-3/t20-,21-,22-,25-,26-,27-,28-/m1/s1 C28H51NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-22404 InChIKey LOBPOQGOQGYAHI-DPFHVQFFSA-K Marvin 26.1 7 2026-09-22 +CPD-22405 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22405 InChI InChI=1S/C37H65N3O20P2/c1-3-5-7-9-10-12-14-15-23(42)19-28(45)38-30-34(58-29(46)20-24(43)16-13-11-8-6-4-2)32(48)25(21-41)57-36(30)59-62(53,54)60-61(51,52)55-22-26-31(47)33(49)35(56-26)40-18-17-27(44)39-37(40)50/h17-18,23-26,30-36,41-43,47-49H,3-16,19-22H2,1-2H3,(H,38,45)(H,51,52)(H,53,54)(H,39,44,50)/p-4/t23-,24-,25-,26-,30-,31-,32-,33-,34-,35-,36-/m1/s1 C37H61N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22405 InChIKey FHEIHCQRCXSKNN-RKCRLOLOSA-J Marvin 26.1 7 2026-09-22 +CPD-22406 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-22406 InChI InChI=1S/C25H43N3O18P2/c1-2-3-4-5-6-7-13(30)10-17(32)44-22-18(26)24(43-14(11-29)20(22)34)45-48(39,40)46-47(37,38)41-12-15-19(33)21(35)23(42-15)28-9-8-16(31)27-25(28)36/h8-9,13-15,18-24,29-30,33-35H,2-7,10-12,26H2,1H3,(H,37,38)(H,39,40)(H,27,31,36)/p-2/t13-,14-,15-,18-,19-,20-,21-,22-,23-,24-/m1/s1 C25H41N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-22406 InChIKey ZXQUJPKYBOLRGO-HBWRTEFESA-L Marvin 26.1 7 2026-09-22 +CPD-22407 SMILE CCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22407 InChI InChI=1S/C27H45N3O19P2/c1-3-4-5-6-7-8-15(33)11-19(35)47-24-20(28-14(2)32)26(46-16(12-31)22(24)37)48-51(42,43)49-50(40,41)44-13-17-21(36)23(38)25(45-17)30-10-9-18(34)29-27(30)39/h9-10,15-17,20-26,31,33,36-38H,3-8,11-13H2,1-2H3,(H,28,32)(H,40,41)(H,42,43)(H,29,34,39)/p-4/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H41N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22407 InChIKey MQPZMQHQQMJGDE-MCDYFTFASA-J Marvin 26.1 7 2026-09-22 +CPD-22408 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-22408 InChI InChI=1S/C64H118N2O30P2/c1-5-9-13-17-19-23-27-29-41(68)33-49(74)65-53-59(92-51(76)35-43(70)31-25-21-15-11-7-3)56(79)47(90-62(53)96-98(85,86)87)39-88-61-54(66-50(75)34-42(69)30-28-24-20-18-14-10-6-2)60(93-52(77)36-44(71)32-26-22-16-12-8-4)58(95-97(82,83)84)48(91-61)40-89-64(63(80)81)37-45(72)55(78)57(94-64)46(73)38-67/h41-48,53-62,67-73,78-79H,5-40H2,1-4H3,(H,65,74)(H,66,75)(H,80,81)(H2,82,83,84)(H2,85,86,87)/p-7/t41-,42-,43-,44-,45-,46-,47-,48-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,64-/m1/s1 C64H111N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-22408 InChIKey DWSNIADVQUGCDX-BSDFNNATSA-G Marvin 26.1 7 2026-09-22 +CPD-22409 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22409 InChI InChI=1S/C72H130N2O37P2/c1-5-9-13-17-19-23-27-29-43(77)33-53(84)73-57-65(105-55(86)35-45(79)31-25-21-15-11-7-3)61(90)51(103-68(57)111-113(98,99)100)41-101-67-58(74-54(85)34-44(78)30-28-24-20-18-14-10-6-2)66(106-56(87)36-46(80)32-26-22-16-12-8-4)64(110-112(95,96)97)52(104-67)42-102-71(69(91)92)38-50(60(89)63(108-71)49(83)40-76)107-72(70(93)94)37-47(81)59(88)62(109-72)48(82)39-75/h43-52,57-68,75-83,88-90H,5-42H2,1-4H3,(H,73,84)(H,74,85)(H,91,92)(H,93,94)(H2,95,96,97)(H2,98,99,100)/p-8/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-/m1/s1 C72H122N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22409 InChIKey OQKBBRPSNGVKCZ-AABJRLNPSA-F Marvin 26.1 7 2026-09-22 +CPD-22410 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22410 InChI InChI=1S/C84H152N2O38P2/c1-6-11-16-21-24-25-28-33-38-43-66(97)115-57(42-37-32-27-23-18-13-8-3)47-65(96)86-70-78(119-68(99)46-56(91)41-35-30-20-15-10-5)76(123-125(107,108)109)63(53-114-83(81(103)104)49-61(72(101)75(121-83)60(94)51-88)120-84(82(105)106)48-58(92)71(100)74(122-84)59(93)50-87)117-79(70)113-52-62-73(102)77(118-67(98)45-55(90)40-34-29-19-14-9-4)69(80(116-62)124-126(110,111)112)85-64(95)44-54(89)39-36-31-26-22-17-12-7-2/h54-63,69-80,87-94,100-102H,6-53H2,1-5H3,(H,85,95)(H,86,96)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H144N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22410 InChIKey SGXWLWCABLLZGO-NCPRQVQQSA-F Marvin 26.1 7 2026-09-22 +CPD-22411 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22411 InChI InChI=1S/C96H174N2O39P2/c1-7-13-19-25-29-31-35-41-47-53-77(108)127-67(51-45-39-33-27-21-15-9-3)57-75(106)97-81-89(131-79(110)55-65(101)49-43-37-23-17-11-5)85(114)73(129-92(81)137-139(122,123)124)63-125-91-82(98-76(107)58-68(52-46-40-34-28-22-16-10-4)128-78(109)54-48-42-36-32-30-26-20-14-8-2)90(132-80(111)56-66(102)50-44-38-24-18-12-6)88(136-138(119,120)121)74(130-91)64-126-95(93(115)116)60-72(84(113)87(134-95)71(105)62-100)133-96(94(117)118)59-69(103)83(112)86(135-96)70(104)61-99/h65-74,81-92,99-105,112-114H,7-64H2,1-6H3,(H,97,106)(H,98,107)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H166N2O39P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22411 InChIKey HAWNZZCAGHQXII-ZNNGUKKNSA-F Marvin 26.1 7 2026-09-22 +CPD-22412 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22412 InChI InChI=1S/C86H156N2O37P2/c1-6-11-16-21-25-27-31-36-41-46-68(97)116-58(44-39-34-29-23-18-13-8-3)49-66(95)87-71-76(103)74(101)64(118-82(71)125-127(111,112)113)55-114-81-72(88-67(96)50-59(45-40-35-30-24-19-14-9-4)117-69(98)47-42-37-32-28-26-22-17-12-7-2)80(120-70(99)48-57(91)43-38-33-20-15-10-5)79(124-126(108,109)110)65(119-81)56-115-85(83(104)105)52-63(75(102)78(122-85)62(94)54-90)121-86(84(106)107)51-60(92)73(100)77(123-86)61(93)53-89/h57-65,71-82,89-94,100-103H,6-56H2,1-5H3,(H,87,95)(H,88,96)(H,104,105)(H,106,107)(H2,108,109,110)(H2,111,112,113)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H148N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22412 InChIKey AFRVPHJRPOZQJU-BFUNWLEWSA-F Marvin 26.1 7 2026-09-22 +CPD-22413 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22413 InChI InChI=1S/C96H174N2O40P2/c1-7-13-19-25-29-31-35-41-47-53-77(109)128-66(50-44-38-32-27-21-15-9-3)56-75(107)98-81-89(133-79(111)55-65(102)49-43-37-24-18-12-6)87(137-139(120,121)122)74(63-127-95(93(116)117)59-72(83(113)86(135-95)71(106)61-100)134-96(94(118)119)58-69(104)82(112)85(136-96)70(105)60-99)131-91(81)126-62-73-84(114)88(132-78(110)54-64(101)48-42-36-23-17-11-5)80(92(130-73)138-140(123,124)125)97-76(108)57-67(51-45-39-33-28-22-16-10-4)129-90(115)68(103)52-46-40-34-30-26-20-14-8-2/h64-74,80-89,91-92,99-106,112-114H,7-63H2,1-6H3,(H,97,108)(H,98,107)(H,116,117)(H,118,119)(H2,120,121,122)(H2,123,124,125)/p-8/t64-,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,91-,92-,95-,96-/m1/s1 C96H166N2O40P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22413 InChIKey UELNRKCJROZCIY-UVQJVSTKSA-F Marvin 26.1 7 2026-09-22 +CPD-22414 SMILE CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)[C@@H](O)CCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22414 InChI InChI=1S/C86H156N2O38P2/c1-6-11-16-21-25-27-31-36-41-46-68(98)117-57(43-38-33-28-23-18-13-8-3)48-67(97)88-71-79(121-69(99)47-56(91)42-37-32-20-15-10-5)78(125-127(109,110)111)65(55-116-85(83(105)106)51-63(74(102)77(123-85)62(95)53-90)122-86(84(107)108)50-60(93)72(100)76(124-86)61(94)52-89)120-81(71)115-54-64-73(101)75(103)70(82(119-64)126-128(112,113)114)87-66(96)49-58(44-39-34-29-24-19-14-9-4)118-80(104)59(92)45-40-35-30-26-22-17-12-7-2/h56-65,70-79,81-82,89-95,100-103H,6-55H2,1-5H3,(H,87,96)(H,88,97)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-8/t56-,57-,58-,59+,60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,85-,86-/m1/s1 C86H148N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22414 InChIKey PMXJDTKGEIPVDP-SMEBDYDZSA-F Marvin 26.1 7 2026-09-22 +CPD-22415 SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C([O-])=N C9H14N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-22415 InChI InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 C9H14N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-22415 InChIKey RTRQQBHATOEIAF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +CPD-22416 SMILE [O-]C(OCC#CCCl)=[NH+]c1cccc(Cl)c1 C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD-22416 InChI InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15) C11H9Cl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD-22416 InChIKey MCOQHIWZJUDQIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22418 SMILE CCCCCCCCC[n+]1c2cc(ccc2cc2ccc(cc12)N(C)C)N(C)C C26H38N3 1 Marvin 26.1 7 2026-09-22 +CPD-22418 InChI InChI=1S/C26H38N3/c1-6-7-8-9-10-11-12-17-29-25-19-23(27(2)3)15-13-21(25)18-22-14-16-24(28(4)5)20-26(22)29/h13-16,18-20H,6-12,17H2,1-5H3/q+1 C26H38N3 1 Marvin 26.1 7 2026-09-22 +CPD-22418 InChIKey CHKMESCAQLVOQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22419 SMILE CC1=[O]~[Fe]2345<-[O]=C(CCC(=O)NCCCCCN([O]2)C(=[O]->3)CCC(=O)NCCCCCN1[O]4)N(CCCCC[NH3+])[O]5 C25H46FeN6O8 1 Marvin 26.1 7 2026-09-22 +CPD-22422 SMILE COCc1c(CO)cnc(C)c1O C9H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22422 InChI InChI=1S/C9H13NO3/c1-6-9(12)8(5-13-2)7(4-11)3-10-6/h3,11-12H,4-5H2,1-2H3 C9H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22422 InChIKey SVINQHQHARVZFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22423 SMILE C1[C@H]2C=C[C@@H]1C=C2 C7H8 0 Marvin 26.1 7 2026-09-22 +CPD-22423 InChI InChI=1S/C7H8/c1-2-7-4-3-6(1)5-7/h1-4,6-7H,5H2/t6-,7+ C7H8 0 Marvin 26.1 7 2026-09-22 +CPD-22423 InChIKey SJYNFBVQFBRSIB-KNVOCYPGSA-N Marvin 26.1 7 2026-09-22 +CPD-22469 SMILE CC(C)=CC[NH2+][C@@H](CCC([O-])=O)C([O-])=O C10H16NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22469 InChI InChI=1S/C10H17NO4/c1-7(2)5-6-11-8(10(14)15)3-4-9(12)13/h5,8,11H,3-4,6H2,1-2H3,(H,12,13)(H,14,15)/p-1/t8-/m0/s1 C10H16NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22469 InChIKey GTTRMHDYNCRQPY-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 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2026-09-22 +CPD-22474 InChI InChI=1S/C5H11NO/c1-5(2)3-4-6-7/h4-5,7H,3H2,1-2H3/b6-4- C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-22474 InChIKey JAUPRNSQRRCCRR-XQRVVYSFSA-N Marvin 26.1 7 2026-09-22 +CPD-22475 SMILE CC(C)CC#N C5H9N 0 Marvin 26.1 7 2026-09-22 +CPD-22475 InChI InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3 C5H9N 0 Marvin 26.1 7 2026-09-22 +CPD-22475 InChIKey QHDRKFYEGYYIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22476 SMILE CC(C)[C@@H](O)C#N C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-22476 InChI InChI=1S/C5H9NO/c1-4(2)5(7)3-6/h4-5,7H,1-2H3/t5-/m0/s1 C5H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-22476 InChIKey YRBPUNHOIVAUFA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-22477 SMILE CC(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C11H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22477 InChI InChI=1S/C11H19NO6/c1-5(2)6(3-12)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t6-,7+,8+,9-,10+,11+/m0/s1 C11H19NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22477 InChIKey CQWWASNOGSDPRL-OVHRRVLLSA-N 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InChI=1S/C17H25N5O15P2/c1-6(23)34-17-13(27)11(25)8(36-17)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/p-1/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1 C17H24N5O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-22487 InChIKey IJOUKWCBVUMMCR-YDKGJHSESA-M Marvin 26.1 7 2026-09-22 +CPD-22488 SMILE CC(C)=CCC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22488 InChI InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/p-1/b12-9+/t13-/m0/s1 C15H24NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22488 InChIKey WRAUYKHQSOIVEN-SRXBQZRASA-M Marvin 26.1 7 2026-09-22 +CPD-22489 SMILE C\C(CC\C=C(/C)C([O-])=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H21NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-22489 InChI 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C15H19NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-22491 InChIKey DDAJBUQQWFXHDM-UUYKTWPLSA-L Marvin 26.1 7 2026-09-22 +CPD-22492 SMILE NC(=[NH2+])N=NO CH5N4O 1 Marvin 26.1 7 2026-09-22 +CPD-22492 InChI InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)/p+1 CH5N4O 1 Marvin 26.1 7 2026-09-22 +CPD-22492 InChIKey WTLKTXIHIHFSGU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-22493 SMILE Oc1cn[nH+]c([O-])n1 C3H3N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-22493 InChI InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8) C3H3N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-22493 InChIKey SSPYSWLZOPCOLO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22494 SMILE CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1 C19H34NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22494 InChI InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22/h9-12,21-22H,2-8,13-16,20H2,1H3/p+1 C19H34NO2 1 Marvin 26.1 7 2026-09-22 +CPD-22494 InChIKey KKGQTZUTZRNORY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-22495 SMILE CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC([O-])=NCC([O-])=O C34H63NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-22495 InChI InChI=1S/C34H65NO5/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(39)40-31(29-32(36)35-30-33(37)38)27-25-23-21-19-17-14-12-10-8-6-4-2/h31H,3-30H2,1-2H3,(H,35,36)(H,37,38)/p-2 C34H63NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-22495 InChIKey GFABHZOVNJOLFL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-22496 SMILE CC(C)CCCCCCCCCCC[C@H](CC([O-])=NCC([O-])=NC(CO)C([O-])=O)OC(=O)CCCCCCCCCCCC(C)C C37H67N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-22496 InChI InChI=1S/C37H70N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h30-33,40H,5-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/p-3/t32-,33?/m1/s1 C37H67N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-22496 InChIKey DZKPDDDIBSEKLY-KWRHIPAJSA-K Marvin 26.1 7 2026-09-22 +CPD-22498 SMILE [*]CCOC(=O)c1ccc(o1)C(=O)O[*] C8H6O5R2 0 Marvin 26.1 7 2026-09-22 +CPD-22499 SMILE CCOC(=O)c1ccc(o1)C([O-])=O C8H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22499 InChI InChI=1S/C8H8O5/c1-2-12-8(11)6-4-3-5(13-6)7(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1 C8H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22499 InChIKey SMMNUDQGZVFDTO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-225 SMILE [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O C6H3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-225 InChI InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ C6H3O6 -3 Marvin 26.1 7 2026-09-22 +CPD-225 InChIKey GTZCVFVGUGFEME-HNQUOIGGSA-K Marvin 26.1 7 2026-09-22 +CPD-22500 SMILE OCCOC(=O)c1ccc(cc1)C(=O)OCCO C12H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-22500 InChI InChI=1S/C12H14O6/c13-5-7-17-11(15)9-1-2-10(4-3-9)12(16)18-8-6-14/h1-4,13-14H,5-8H2 C12H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-22500 InChIKey QPKOBORKPHRBPS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22501 SMILE CC(C)=CCC\C(C)=C\CC[C@]1(C)Oc2cc(C)c(C([O-])=O)c(O)c2C=C1 C23H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22501 InChI InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/p-1/b16-10+/t23-/m0/s1 C23H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22501 InChIKey UYLFTJMQPWWDCW-MVLVPLOLSA-M Marvin 26.1 7 2026-09-22 +CPD-22502 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\Cc1c(O)cc(C)c(C([O-])=O)c1O C23H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22502 InChI InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/p-1/b16-10+,17-12+ C23H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22502 InChIKey QPIZDZGIXDKCRC-JTCWOHKRSA-M Marvin 26.1 7 2026-09-22 +CPD-22503 SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c2cc1C C18H21N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22503 InChI InChI=1S/C18H22N4O7/c1-7-3-9-10(4-8(7)2)22(5-11(24)14(26)15(27)12(25)6-23)16-13(19-9)17(28)21-18(29)20-16/h3-4,11-12,14-15,23-27H,5-6H2,1-2H3,(H,21,28,29)/p-1/t11-,12+,14+,15-/m0/s1 C18H21N4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22503 InChIKey RPADDAUXKBBASM-MXYBEHONSA-M Marvin 26.1 7 2026-09-22 +CPD-22504 SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(C=O)c1ccccc1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22504 InChI InChI=1S/C17H21NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,11,13-16H,7-10H2,1H3/p+1/t13-,14+,15+,16? C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-22504 InChIKey RMBZQGMKGCCRKF-SPUOUPEWSA-O Marvin 26.1 7 2026-09-22 +CPD-22505 SMILE Oc1cccc(n1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22505 InChI InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22505 InChIKey VRCWSYYXUCKEED-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22506 SMILE Oc1ccc(O)c(n1)C([O-])=O C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22506 InChI InChI=1S/C6H5NO4/c8-3-1-2-4(9)7-5(3)6(10)11/h1-2,8H,(H,7,9)(H,10,11)/p-1 C6H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22506 InChIKey MTNSNDNZZWLYLO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22508 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCc1ccccc1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22508 InChI InChI=1S/C35H54N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-9,12-13,21-22,24,28-30,34,45-46H,3-5,7,10-11,14-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22508 InChIKey WPZUDXUQEPIEDK-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +CPD-22509 SMILE [O-]C(=O)CCCCCCCCCc1ccccc1 C16H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22509 InChI InChI=1S/C16H24O2/c17-16(18)14-10-5-3-1-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,1-5,7,10-11,14H2,(H,17,18)/p-1 C16H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-22509 InChIKey IISIYJPTBDSIFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22510 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCc1ccccc1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22510 InChI InChI=1S/C31H46N7O17P3S/c1-31(2,26(42)29(43)34-12-11-21(39)33-13-14-59-22(40)10-6-9-19-7-4-3-5-8-19)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h3-5,7-8,17-18,20,24-26,30,41-42H,6,9-16H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H41N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22510 InChIKey NWMFUNHMPFMPTN-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-22511 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCc1ccccc1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22511 InChI InChI=1S/C32H48N7O17P3S/c1-32(2,27(43)30(44)35-13-12-22(40)34-14-15-60-23(41)11-7-6-10-20-8-4-3-5-9-20)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h3-5,8-9,18-19,21,25-27,31,42-43H,6-7,10-17H2,1-2H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22511 InChIKey OIQDADZOFIRNGQ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-22 +CPD-22512 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCc1ccccc1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22512 InChI InChI=1S/C34H52N7O17P3S/c1-34(2,29(45)32(46)37-15-14-24(42)36-16-17-62-25(43)13-9-4-3-6-10-22-11-7-5-8-12-22)19-55-61(52,53)58-60(50,51)54-18-23-28(57-59(47,48)49)27(44)33(56-23)41-21-40-26-30(35)38-20-39-31(26)41/h5,7-8,11-12,20-21,23,27-29,33,44-45H,3-4,6,9-10,13-19H2,1-2H3,(H,36,42)(H,37,46)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-5/t23-,27-,28-,29+,33-/m1/s1 C34H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22512 InChIKey IYRSZTRAXDUBTK-QYIUPXBKSA-I Marvin 26.1 7 2026-09-22 +CPD-22513 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCCCCCc1ccccc1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22513 InChI InChI=1S/C37H58N7O17P3S/c1-37(2,32(48)35(49)40-18-17-27(45)39-19-20-65-28(46)16-12-7-5-3-4-6-9-13-25-14-10-8-11-15-25)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h8,10-11,14-15,23-24,26,30-32,36,47-48H,3-7,9,12-13,16-22H2,1-2H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22513 InChIKey LUEMKAMOOJWJQZ-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +CPD-22514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCCc1ccccc1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22514 InChI InChI=1S/C33H50N7O17P3S/c1-33(2,28(44)31(45)36-14-13-23(41)35-15-16-61-24(42)12-8-4-7-11-21-9-5-3-6-10-21)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h3,5-6,9-10,19-20,22,26-28,32,43-44H,4,7-8,11-18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22514 InChIKey OAHFEZJOUHHSLO-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +CPD-22515 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)C(=O)[C@H](O)[C@H]1O C7H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-22515 InChI InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h3-7,9-12H,1H3/t3-,4-,5-,6+,7+/m0/s1 C7H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-22515 InChIKey YHDLYZATZKYYJQ-YPPKRKOXSA-N Marvin 26.1 7 2026-09-22 +CPD-22516 SMILE Oc1ccc(nc1)C([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22516 InChI InChI=1S/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22516 InChIKey CGRRUFNHHQCLDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22517 SMILE CC1(C)SC([NH2+][C@H]1C([O-])=O)[C@@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C([O-])=O C16H20N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-22517 InChI InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/p-1/t9-,10-,11+,13?/m1/s1 C16H20N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-22517 InChIKey KDAWOPKDXRJNHV-WHKIEGFNSA-M Marvin 26.1 7 2026-09-22 +CPD-22519 SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=C(C)C(=O)NC3=O)O2)C(=O)NC1=O C25H31N4O23P4R3 -4 Marvin 26.1 7 2026-09-22 +CPD-22520 SMILE [NH3+]C(CC#C)C([O-])=O C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-22520 InChI InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-22520 InChIKey DGYHPLMPMRKMPD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22521 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22521 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22521 InChIKey OJGPEAXUHQRLNC-MIBSWOBISA-N Marvin 26.1 7 2026-09-22 +CPD-22522 SMILE C[C@H]1CC[C@@H]2[C@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22522 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8-,9-,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22522 InChIKey OJGPEAXUHQRLNC-LKEDHPFLSA-N Marvin 26.1 7 2026-09-22 +CPD-22523 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22523 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10+/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22523 InChIKey OJGPEAXUHQRLNC-JZKKDOLYSA-N Marvin 26.1 7 2026-09-22 +CPD-22524 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@@H](O)OC=C2C C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22524 InChI InChI=1S/C10H16O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-11H,3-4H2,1-2H3/t6-,8+,9+,10-/m0/s1 C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-22524 InChIKey OJGPEAXUHQRLNC-ZQNVIIHSSA-N Marvin 26.1 7 2026-09-22 +CPD-22525 SMILE Nc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22525 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12-/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22525 InChIKey MIAKOEWBCMPCQR-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +CPD-22526 SMILE Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 C12H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22526 InChI InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1 C12H17NO6 0 Marvin 26.1 7 2026-09-22 +CPD-22526 InChIKey MIAKOEWBCMPCQR-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-22 +CPD-22527 SMILE CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C9H18O5S 0 Marvin 26.1 7 2026-09-22 +CPD-22527 InChI InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 C9H18O5S 0 Marvin 26.1 7 2026-09-22 +CPD-22527 InChIKey BPHPUYQFMNQIOC-NXRLNHOXSA-N Marvin 26.1 7 2026-09-22 +CPD-22528 SMILE OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C14H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-22528 InChI InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11+,12+,13-,14-/m1/s1 C14H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-22528 InChIKey MLRIJUWUQTVDQE-MBJXGIAVSA-N Marvin 26.1 7 2026-09-22 +CPD-22529 SMILE C\C(CO)=C/CC\C(C)=C\C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22529 InChI InChI=1S/C15H25NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,13,16-17H,3-4,6-7,9-10H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H24NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22529 InChIKey DIFCQUCKDCMGLZ-KCXYUNALSA-M Marvin 26.1 7 2026-09-22 +CPD-22530 SMILE C\C(CC\C=C(/C)C=O)=C/C[NH2+][C@@H](CCC([O-])=O)C([O-])=O C15H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22530 InChI InChI=1S/C15H23NO5/c1-11(4-3-5-12(2)10-17)8-9-16-13(15(20)21)6-7-14(18)19/h5,8,10,13,16H,3-4,6-7,9H2,1-2H3,(H,18,19)(H,20,21)/p-1/b11-8+,12-5+/t13-/m0/s1 C15H22NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22530 InChIKey LASAIISDRHGWAN-KCXYUNALSA-M Marvin 26.1 7 2026-09-22 +CPD-22531 SMILE CC(C)C[C@H](NO)C([O-])=O C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22531 InChI InChI=1S/C6H13NO3/c1-4(2)3-5(7-10)6(8)9/h4-5,7,10H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-22531 InChIKey HJEXNFCNNXWHLC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-22532 SMILE CC(C)C[C@H](N(O)O)C([O-])=O C6H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22532 InChI InChI=1S/C6H13NO4/c1-4(2)3-5(6(8)9)7(10)11/h4-5,10-11H,3H2,1-2H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-22532 InChIKey UBZLAKLDZOATNF-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-22535 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=[N+]1C1C=C(O)C(O)=CC1CC2N=C([O-])CCC([O-])=O)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H57N14O20 -9 Marvin 26.1 7 2026-09-22 +CPD-22535 InChI InChI=1S/C45H66N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h14,16,19-27,34-35,45,48,55,60,69,79H,1-13,15,17-18,46H2,(H13,49,50,51,52,53,54,56,57,61,62,63,64,65,66,67,68,70,71,72,73,74,75,77,78)/p-9/t19?,20?,21?,22?,23?,24?,25?,26-,27?,34?,35?,45?/m0/s1 C45H57N14O20 -9 Marvin 26.1 7 2026-09-22 +CPD-22535 InChIKey MZEMATRPYZNWTG-HFPOMLCBSA-E Marvin 26.1 7 2026-09-22 +CPD-22536 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C126H224N2O40P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22536 InChI InChI=1S/C126H232N2O40P2/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-106(137)157-95(78-71-64-57-50-39-32-25-18-11-4)85-104(135)127-111-119(162-109(140)84-94(131)77-70-63-56-49-38-31-24-17-10-3)115(144)102(160-122(111)168-170(152,153)154)92-155-121-112(128-105(136)86-96(79-72-65-58-51-40-33-26-19-12-5)158-107(138)81-74-67-60-53-42-35-28-21-14-7)120(163-110(141)87-97(80-73-66-59-52-41-34-27-20-13-6)159-108(139)83-76-69-61-54-47-44-37-30-23-16-9-2)118(167-169(149,150)151)103(161-121)93-156-125(123(145)146)89-101(114(143)117(165-125)100(134)91-130)164-126(124(147)148)88-98(132)113(142)116(166-126)99(133)90-129/h94-103,111-122,129-134,142-144H,8-93H2,1-7H3,(H,127,135)(H,128,136)(H,145,146)(H,147,148)(H2,149,150,151)(H2,152,153,154)/p-8/t94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,125-,126-/m1/s1 C126H224N2O40P2 -8 Marvin 26.1 7 2026-09-22 +CPD-22536 InChIKey YHHWIOQDRVEIJA-HTCUMWQVSA-F Marvin 26.1 7 2026-09-22 +CPD-22538 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C22H43NO9P -1 Marvin 26.1 7 2026-09-22 +CPD-22538 InChI InChI=1S/C22H44NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)32-19(16-24)17-30-33(28,29)31-18-20(23)22(26)27/h19-20,24H,2-18,23H2,1H3,(H,26,27)(H,28,29)/p-1/t19-,20+/m1/s1 C22H43NO9P -1 Marvin 26.1 7 2026-09-22 +CPD-22538 InChIKey XLEIZQCSNLLRTK-UXHICEINSA-M Marvin 26.1 7 2026-09-22 +CPD-22539 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C50H93NO13P -3 Marvin 26.1 7 2026-09-22 +CPD-22539 InChI InChI=1S/C50H96NO13P/c1-4-7-10-13-16-19-20-21-22-25-28-31-34-37-45(55)61-42(36-33-30-27-24-18-15-12-9-6-3)39-44(54)51-47-49(48(57)43(40-52)62-50(47)64-65(58,59)60)63-46(56)38-41(53)35-32-29-26-23-17-14-11-8-5-2/h41-43,47-50,52-53,57H,4-40H2,1-3H3,(H,51,54)(H2,58,59,60)/p-3/t41-,42-,43-,47-,48-,49-,50-/m1/s1 C50H93NO13P -3 Marvin 26.1 7 2026-09-22 +CPD-22539 InChIKey DTLGGSIACOCTBL-NWHLJVKFSA-K Marvin 26.1 7 2026-09-22 +CPD-22540 SMILE CC(C)=C[C@@H]1[C@@H](CO)C1(C)C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-22540 InChI InChI=1S/C10H18O/c1-7(2)5-8-9(6-11)10(8,3)4/h5,8-9,11H,6H2,1-4H3/t8-,9-/m1/s1 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-22540 InChIKey HIPIENNKVJCMAP-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +CPD-22541 SMILE CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-22541 InChI InChI=1S/C10H16O/c1-7(2)5-8-9(6-11)10(8,3)4/h5-6,8-9H,1-4H3/t8-,9-/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-22541 InChIKey NQLKPDBZZUIQGM-RKDXNWHRSA-N Marvin 26.1 7 2026-09-22 +CPD-22543 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C21H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-22543 InChI InChI=1S/C21H30O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 C21H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-22543 InChIKey NZKIRHFOLVYKFT-VUMXUWRFSA-N Marvin 26.1 7 2026-09-22 +CPD-22544 SMILE C\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-22544 InChI InChI=1S/C20H28O3/c1-7-8-9-14-13(4)17(11-16(14)21)23-19(22)18-15(10-12(2)3)20(18,5)6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-/t15-,17+,18+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-22544 InChIKey FMTFEIJHMMQUJI-DFKXKMKHSA-N Marvin 26.1 7 2026-09-22 +CPD-22545 SMILE CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C C22H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-22545 InChI InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1 C22H30O5 0 Marvin 26.1 7 2026-09-22 +CPD-22545 InChIKey WKNSDDMJXANVMK-XIGJTORUSA-N Marvin 26.1 7 2026-09-22 +CPD-22546 SMILE COC(=O)C(\C)=C\[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C)=C2C)C1(C)C C21H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-22546 InChI InChI=1S/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1 C21H28O5 0 Marvin 26.1 7 2026-09-22 +CPD-22546 InChIKey SHCRDCOTRILILT-WOBDGSLYSA-N Marvin 26.1 7 2026-09-22 +CPD-22547 SMILE CC(C)=CCC(CO)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-22547 InChI InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-22547 InChIKey CZVXBFUKBZRMKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22548 SMILE CCCC\C=C\C=O C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-22548 InChI InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+ C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-22548 InChIKey NDFKTBCGKNOHPJ-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +CPD-22549 SMILE Cc1c(COC(=O)[C@@H]2[C@H](\C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-22 +CPD-22549 InChI InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/b19-12-/t18-,20-/m0/s1 C23H22ClF3O2 0 Marvin 26.1 7 2026-09-22 +CPD-22549 InChIKey OMFRMAHOUUJSGP-IRHGGOMRSA-N Marvin 26.1 7 2026-09-22 +CPD-22550 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +CPD-22550 InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3 C21H20Cl2O3 0 Marvin 26.1 7 2026-09-22 +CPD-22550 InChIKey RLLPVAHGXHCWKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22551 SMILE CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22551 InChI InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3 C22H19Cl2NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22551 InChIKey KAATUXNTWXVJKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C5H11O8P/c6-1-4(8)5(9,2-7)3-13-14(10,11)12/h6-7,9H,1-3H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +CPD-22555 InChIKey ICOBPPWZFJRDGN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-22556 SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-22556 InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-22556 InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-22557 SMILE OC[C@@]1(O)COC(=O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-22557 InChI InChI=1S/C5H8O5/c6-1-5(9)2-10-4(8)3(5)7/h3,6-7,9H,1-2H2/t3-,5+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-22557 InChIKey MTSAHRPUAGVYCZ-WVZVXSGGSA-N Marvin 26.1 7 2026-09-22 +CPD-22558 SMILE OC[C@@]1(O)COC(O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-22558 InChI InChI=1S/C5H10O5/c6-1-5(9)2-10-4(8)3(5)7/h3-4,6-9H,1-2H2/t3-,4?,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-22558 InChIKey ASNHGEVAWNWCRQ-LJJLCWGRSA-N Marvin 26.1 7 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7 2026-09-22 +CPD-22562 InChI InChI=1S/C20H29N3O7/c1-9(2)6-12(23-19(28)18(27)17(26)11(21)8-15(22)25)14-7-10-4-3-5-13(24)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,24,26-27H,6-8,21H2,1-2H3,(H2,22,25)(H,23,28)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H28N3O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22562 InChIKey DCPWYLSPIAHJFU-YKRRISCLSA-M Marvin 26.1 7 2026-09-22 +CPD-22563 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC([O-])=O)[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H27N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-22563 InChI InChI=1S/C20H28N2O8/c1-9(2)6-12(22-19(28)18(27)17(26)11(21)8-15(24)25)14-7-10-4-3-5-13(23)16(10)20(29)30-14/h3-5,9,11-12,14,17-18,23,26-27H,6-8,21H2,1-2H3,(H,22,28)(H,24,25)/p-1/t11-,12-,14-,17-,18-/m0/s1 C20H27N2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-22563 InChIKey LOXFXXGTOVWWQV-YKRRISCLSA-M Marvin 26.1 7 2026-09-22 +CPD-22564 SMILE CC(C)C[C@H](N=C([O-])[C@@H](O)[C@H]1OC(=O)C[C@@H]1[NH3+])[C@@H]1Cc2cccc(O)c2C(=O)O1 C20H26N2O7 0 Marvin 26.1 7 2026-09-22 +CPD-22564 InChI 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InChI=1S/C9H12FN2O9P/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(21-8)2-20-22(17,18)19/h1,4-6,8,13-14H,2H2,(H,11,15,16)(H2,17,18,19)/p-3/t4-,5-,6-,8-/m1/s1 C9H9FN2O9P -3 Marvin 26.1 7 2026-09-22 +CPD-22690 InChIKey RNBMPPYRHNWTMA-UAKXSSHOSA-K Marvin 26.1 7 2026-09-22 +CPD-22691 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22691 InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10FN2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22691 InChIKey ODKNJVUHOIMIIZ-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +CPD-22692 SMILE Oc1nc(O)c(F)c(n1)C([O-])=O C5H2FN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22692 InChI InChI=1S/C5H3FN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)/p-1 C5H2FN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22692 InChIKey SEHFUALWMUWDKS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22693 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=[NH+]C(=N)N=C1[O-] C8H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22693 InChI InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6+/m0/s1 C8H12N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22693 InChIKey XAUDJQYHKZQPEU-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +CPD-22694 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C38H63O6P -2 Marvin 26.1 7 2026-09-22 +CPD-22694 InChI InChI=1S/C38H65O6P/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-43-29-38(39)30-44-45(40,41)42/h15,17,19,21,23,25,27,38-39H,9-14,16,18,20,22,24,26,28-30H2,1-8H3,(H2,40,41,42)/p-2/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+/t38-/m0/s1 C38H63O6P -2 Marvin 26.1 7 2026-09-22 +CPD-22694 InChIKey CVJYKALOCTYTRR-HNNRUBMXSA-L Marvin 26.1 7 2026-09-22 +CPD-22695 SMILE CC1=CC(=O)Oc2cc(O[C@@H]3C[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)ccc12 C17H19O10P -2 Marvin 26.1 7 2026-09-22 +CPD-22695 InChI InChI=1S/C17H21O10P/c1-8-4-14(18)27-12-6-10(2-3-11(8)12)26-13-5-9(7-25-28(22,23)24)15(19)17(21)16(13)20/h2-4,6,9,13,15-17,19-21H,5,7H2,1H3,(H2,22,23,24)/p-2/t9-,13-,15-,16+,17+/m1/s1 C17H19O10P -2 Marvin 26.1 7 2026-09-22 +CPD-22695 InChIKey NQFIPKOWDGSWJB-OWVPNWLGSA-L Marvin 26.1 7 2026-09-22 +CPD-22696 SMILE CC[C@H](O)C(C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)CC(C)(O)[C@H](O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)[NH+](C)C)[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C([O-])=O C37H69NO14 0 Marvin 26.1 7 2026-09-22 +CPD-22696 InChI InChI=1S/C37H69NO14/c1-14-25(39)37(10,47)30(42)20(4)27(40)18(2)16-35(8,46)32(52-34-28(41)24(38(11)12)15-19(3)49-34)21(5)29(22(6)33(44)45)51-26-17-36(9,48-13)31(43)23(7)50-26/h18-26,28-32,34,39,41-43,46-47H,14-17H2,1-13H3,(H,44,45)/t18-,19-,20+,21+,22-,23+,24+,25+,26+,28-,29+,30-,31+,32-,34+,35-,36-,37+/m1/s1 C37H69NO14 0 Marvin 26.1 7 2026-09-22 +CPD-22696 InChIKey HFOWQTSULPOIHU-FTRCVCGRSA-N Marvin 26.1 7 2026-09-22 +CPD-22697 SMILE 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InChI=1S/C72H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-92(81,82)91-93(83,84)90-72-65-69(86-60(13)70(80)74-65)68(63(48-76)88-72)89-71-64(73-61(14)77)67(79)66(78)62(47-75)87-71/h25,27,29,31,33,35,37,39,41,43,45,60,62-69,71-72,75-76,78-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,73,77)(H,74,80)(H,81,82)(H,83,84)/p-4/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60?,62-,63-,64-,65?,66-,67-,68-,69?,71+,72-/m1/s1 C72H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22698 InChIKey RUWRFLWOBFSGOG-NPGWLOBHSA-J Marvin 26.1 7 2026-09-22 +CPD-22699 SMILE Oc1ccc(C=C)cc1O C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22699 InChI InChI=1S/C8H8O2/c1-2-6-3-4-7(9)8(10)5-6/h2-5,9-10H,1H2 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-22699 InChIKey FBTSUTGMWBDAAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-227 SMILE O[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-227 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-227 InChIKey SRBFZHDQGSBBOR-STGXQOJASA-N Marvin 26.1 7 2026-09-22 +CPD-22700 SMILE [NH3+]CCc1cccc(O)c1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-22700 InChI InChI=1S/C8H11NO/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,10H,4-5,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-22700 InChIKey GHFGJTVYMNRGBY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-22701 SMILE [NH3+]C(CF)(Cc1ccc(O)cc1)C([O-])=O C10H12FNO3 0 Marvin 26.1 7 2026-09-22 +CPD-22701 InChI InChI=1S/C10H12FNO3/c11-6-10(12,9(14)15)5-7-1-3-8(13)4-2-7/h1-4,13H,5-6,12H2,(H,14,15)/t10-/m1/s1 C10H12FNO3 0 Marvin 26.1 7 2026-09-22 +CPD-22701 InChIKey ACIQAJKTARSFHQ-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-22702 SMILE CN=C([O-])Oc1cccc2ccccc12 C12H10NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-22702 InChI InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)/p-1 C12H10NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-22702 InChIKey CVXBEEMKQHEXEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22706 SMILE CNC([O-])=O C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-22706 InChI InChI=1S/C2H5NO2/c1-3-2(4)5/h3H,1H3,(H,4,5)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-22706 InChIKey UFEJKYYYVXYMMS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22707 SMILE Nc1cccc2c(O)cccc12 C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-22707 InChI InChI=1S/C10H9NO/c11-9-5-1-4-8-7(9)3-2-6-10(8)12/h1-6,12H,11H2 C10H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-22707 InChIKey ZBIBQNVRTVLOHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22708 SMILE O[C@H](COP([O-])(=O)OC[C@@H](O)C([O-])=O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C19H20N3O13P -2 Marvin 26.1 7 2026-09-22 +CPD-22708 InChI InChI=1S/C19H22N3O13P/c23-9-2-1-8-3-10-16(20-19(31)21-17(10)28)22(11(8)4-9)5-12(24)15(27)13(25)6-34-36(32,33)35-7-14(26)18(29)30/h1-4,12-15,24-27H,5-7H2,(H,29,30)(H,32,33)(H2,20,21,28,31)/p-2/t12-,13+,14+,15-/m0/s1 C19H20N3O13P -2 Marvin 26.1 7 2026-09-22 +CPD-22708 InChIKey CUCMDBOJWHZARG-YJNKXOJESA-L Marvin 26.1 7 2026-09-22 +CPD-22709 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O14P2 -4 Marvin 26.1 7 2026-09-22 +CPD-22709 InChI InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H6,14,16,17,22,23,24,25,26,27,28)/p-4/t4-,5-,7-,8-,11-/m1/s1 C13H16N5O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-22709 InChIKey YRCFOJPFIGNLJL-QWEIRQIHSA-J Marvin 26.1 7 2026-09-22 +CPD-22710 SMILE [NH3+]CCC[NH2+]CCCCN(CCC[NH3+])CCC[NH3+] C13H37N5 4 Marvin 26.1 7 2026-09-22 +CPD-22710 InChI InChI=1S/C13H33N5/c14-6-3-10-17-9-1-2-11-18(12-4-7-15)13-5-8-16/h17H,1-16H2/p+4 C13H37N5 4 Marvin 26.1 7 2026-09-22 +CPD-22710 InChIKey UAGCUQRCYLGHHF-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +CPD-22711 SMILE NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH3+] C15H43N6 5 Marvin 26.1 7 2026-09-22 +CPD-22711 InChI InChI=1S/C15H38N6/c16-6-1-8-18-10-3-12-20-14-5-15-21-13-4-11-19-9-2-7-17/h18-21H,1-17H2/p+5 C15H43N6 5 Marvin 26.1 7 2026-09-22 +CPD-22711 InChIKey UJMCAHHGTKIXAU-UHFFFAOYSA-S Marvin 26.1 7 2026-09-22 +CPD-22712 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-22 +CPD-22712 InChI InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/p-2/t10-,15+/m1/s1 C20H16ClNO6 -2 Marvin 26.1 7 2026-09-22 +CPD-22712 InChIKey RWQKHEORZBHNRI-BMIGLBTASA-L Marvin 26.1 7 2026-09-22 +CPD-22713 SMILE C[C@@H]1Cc2c(Cl)cc(C([O-])=O)c(O)c2C(=O)O1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22713 InChI InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/t4-/m1/s1 C11H8ClO5 -1 Marvin 26.1 7 2026-09-22 +CPD-22713 InChIKey OSFWJKYWJMZKSM-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-22714 SMILE CC1Cc2cccc(O)c2C(=O)O1 C10H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-22714 InChI InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3 C10H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-22714 InChIKey KWILGNNWGSNMPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22715 SMILE C[C@@H]1Cc2ccc(C(O)=N[C@@H](Cc3ccccc3)C([O-])=O)c(O)c2C(=O)O1 C20H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22715 InChI InChI=1S/C20H19NO6/c1-11-9-13-7-8-14(17(22)16(13)20(26)27-11)18(23)21-15(19(24)25)10-12-5-3-2-4-6-12/h2-8,11,15,22H,9-10H2,1H3,(H,21,23)(H,24,25)/p-1/t11-,15+/m1/s1 C20H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22715 InChIKey DAEYIVCTQUFNTM-ABAIWWIYSA-M Marvin 26.1 7 2026-09-22 +CPD-22716 SMILE CCOC(=O)[C@H](Cc1ccccc1)N=C([O-])c1cc(Cl)c2C[C@@H](C)OC(=O)c2c1O C22H21ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22716 InChI InChI=1S/C22H22ClNO6/c1-3-29-21(27)17(10-13-7-5-4-6-8-13)24-20(26)15-11-16(23)14-9-12(2)30-22(28)18(14)19(15)25/h4-8,11-12,17,25H,3,9-10H2,1-2H3,(H,24,26)/p-1/t12-,17+/m1/s1 C22H21ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-22716 InChIKey BPZZWRPHVVDAPT-PXAZEXFGSA-M Marvin 26.1 7 2026-09-22 +CPD-22717 SMILE C[C@@H]1Cc2ccc(C([O-])=O)c(O)c2C(=O)O1 C11H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22717 InChI InChI=1S/C11H10O5/c1-5-4-6-2-3-7(10(13)14)9(12)8(6)11(15)16-5/h2-3,5,12H,4H2,1H3,(H,13,14)/p-1/t5-/m1/s1 C11H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22717 InChIKey POPKYYDFBOZZGX-RXMQYKEDSA-M Marvin 26.1 7 2026-09-22 +CPD-22718 SMILE C[C@@H]1Cc2ccc(C)c(O)c2C(=O)O1 C11H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-22718 InChI InChI=1S/C11H12O3/c1-6-3-4-8-5-7(2)14-11(13)9(8)10(6)12/h3-4,7,12H,5H2,1-2H3/t7-/m1/s1 C11H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-22718 InChIKey SLYRNFYMGDTQEZ-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +CPD-22719 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22719 InChI InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/p-4/t17-,18-/m0/s1 C37H34N8O7S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22719 InChIKey ZWKHDAZPVITMAI-ROUUACIJSA-J Marvin 26.1 7 2026-09-22 +CPD-22720 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22720 InChI InChI=1S/C37H39N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,38H,3-14H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-/m0/s1 C37H35N9O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22720 InChIKey NWUPXZAZUAPYEW-ROUUACIJSA-J Marvin 26.1 7 2026-09-22 +CPD-22721 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)[C@@H](N)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC33CC3)C3=N[C@@H](C)CC3)n2)C2(CC2)N=C1[O-] C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22721 InChI InChI=1S/C37H41N9O6S2/c1-17-3-5-21(41-17)29-19(36(7-8-36)45-33(29)51)11-26(48)39-13-25(47)23-15-54-35(44-23)31(38)32(50)24-16-53-28(43-24)14-40-27(49)12-20-30(22-6-4-18(2)42-22)34(52)46-37(20)9-10-37/h15-18,31H,3-14,38H2,1-2H3,(H,39,48)(H,40,49)(H,45,51)(H,46,52)/p-4/t17-,18-,31-/m0/s1 C37H37N9O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22721 InChIKey JWSSANKUQQCBBA-UWGAKSRVSA-J Marvin 26.1 7 2026-09-22 +CPD-22722 SMILE CCCCCCCCCCCCCC(O)=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCc1nc(cs1)C(=O)[C@H]([NH3+])c1nc(cs1)C(=O)CN=C([O-])CC(=O)C1(CC1)N=C([O-])CC(=O)CC[C@H](C)N=C([O-])[C@@H](CC([O-])=N)N=C([O-])CCCCCCCCCCCCC C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-22 +CPD-22722 InChI InChI=1S/C73H113N13O16S2/c1-5-7-9-11-13-15-17-19-21-23-25-27-60(94)81-51(39-58(74)92)69(101)79-47(3)29-31-49(87)37-64(98)85-72(33-34-72)56(90)41-62(96)77-43-55(89)53-45-104-71(84-53)67(76)68(100)54-46-103-66(83-54)44-78-63(97)42-57(91)73(35-36-73)86-65(99)38-50(88)32-30-48(4)80-70(102)52(40-59(75)93)82-61(95)28-26-24-22-20-18-16-14-12-10-8-6-2/h45-48,51-52,67H,5-44,76H2,1-4H3,(H2,74,92)(H2,75,93)(H,77,96)(H,78,97)(H,79,101)(H,80,102)(H,81,94)(H,82,95)(H,85,98)(H,86,99)/p-8/t47-,48-,51+,52+,67-/m0/s1 C73H105N13O16S2 -8 Marvin 26.1 7 2026-09-22 +CPD-22722 InChIKey GSHHETPETLOAAP-LUWLSHAUSA-F Marvin 26.1 7 2026-09-22 +CPD-22723 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=O C18H31N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-22723 InChI InChI=1S/C18H34N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(22)20-15(18(23)24)14-16(19)21/h15H,2-14H2,1H3,(H2,19,21)(H,20,22)(H,23,24)/p-3/t15-/m1/s1 C18H31N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-22723 InChIKey XCYGCBVZSVXYON-OAHLLOKOSA-K Marvin 26.1 7 2026-09-22 +CPD-22724 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=N)[C@@H](O)[C@H]1O C14H19N7O9P -1 Marvin 26.1 7 2026-09-22 +CPD-22724 InChI InChI=1S/C14H20N7O9P/c15-5(1-7(16)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)21-4-20-8-11(17)18-3-19-12(8)21/h3-6,9-10,13,23-24H,1-2,15H2,(H2,16,22)(H,26,27)(H2,17,18,19)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H19N7O9P -1 Marvin 26.1 7 2026-09-22 +CPD-22724 InChIKey BZHVCXQAFQWXPZ-VWJPMABRSA-M Marvin 26.1 7 2026-09-22 +CPD-22725 SMILE C[S@@+](CC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-22 +CPD-22725 InChI InChI=1S/C25H34N11O11PS/c1-49(5-12-16(38)18(40)24(46-12)36-9-34-14-20(28)30-7-32-22(14)36)3-2-10(26)25(41)47-48(42,43)44-4-11-15(37)17(39)23(45-11)35-8-33-13-19(27)29-6-31-21(13)35/h6-12,15-18,23-24,37-40H,2-5,26H2,1H3,(H4-,27,28,29,30,31,32,42,43)/p+2/t10-,11+,12+,15+,16+,17+,18+,23+,24+,49-/m0/s1 C25H36N11O11PS 2 Marvin 26.1 7 2026-09-22 +CPD-22725 InChIKey IRHNBGUBBDCVCV-WCQRARAFSA-P Marvin 26.1 7 2026-09-22 +CPD-22728 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=NCC([O-])=O C33H49N5O9 -6 Marvin 26.1 7 2026-09-22 +CPD-22728 InChI InChI=1S/C33H55N5O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-28(42)37-25(20-27(34)41)32(47)36-23(2)15-16-24(39)19-30(44)38-33(17-18-33)26(40)21-29(43)35-22-31(45)46/h23,25H,3-22H2,1-2H3,(H2,34,41)(H,35,43)(H,36,47)(H,37,42)(H,38,44)(H,45,46)/p-6/t23-,25+/m0/s1 C33H49N5O9 -6 Marvin 26.1 7 2026-09-22 +CPD-22728 InChIKey BRVLNZPFGHKEHG-UKILVPOCSA-H Marvin 26.1 7 2026-09-22 +CPD-22729 SMILE CCCCCCCCCCCCCC([O-])=N[C@H](CC([O-])=N)C([O-])=N[C@@H](C)CCC(=O)CC([O-])=NC1(CC1)C(=O)CC([O-])=O C31H47N4O8 -5 Marvin 26.1 7 2026-09-22 +CPD-22729 InChI InChI=1S/C31H52N4O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-27(39)34-24(20-26(32)38)30(43)33-22(2)15-16-23(36)19-28(40)35-31(17-18-31)25(37)21-29(41)42/h22,24H,3-21H2,1-2H3,(H2,32,38)(H,33,43)(H,34,39)(H,35,40)(H,41,42)/p-5/t22-,24+/m0/s1 C31H47N4O8 -5 Marvin 26.1 7 2026-09-22 +CPD-22729 InChIKey WPHTULBEUKYPTD-LADGPHEKSA-I Marvin 26.1 7 2026-09-22 +CPD-22730 SMILE C[NH2+][C@H](C)[C@@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +CPD-22730 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +CPD-22730 InChIKey KWGRBVOPPLSCSI-PSASIEDQSA-O Marvin 26.1 7 2026-09-22 +CPD-22732 SMILE C[NH2+][C@H](C)[C@H](O)c1ccccc1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +CPD-22732 InChI InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10+/m1/s1 C10H16NO 1 Marvin 26.1 7 2026-09-22 +CPD-22732 InChIKey KWGRBVOPPLSCSI-SCZZXKLOSA-O Marvin 26.1 7 2026-09-22 +CPD-22733 SMILE CC(=O)[C@@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22733 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m1/s1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22733 InChIKey ZBFFNPODXBJBPW-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD-22734 SMILE CC(=O)[C@H](O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22734 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3/t9-/m0/s1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22734 InChIKey ZBFFNPODXBJBPW-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-22735 SMILE C[NH2+][C@@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-22735 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m0/s1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-22735 InChIKey LPLLVINFLBSFRP-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +CPD-22736 SMILE OC[C@H](O)c1ccccc1 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22736 InChI InChI=1S/C8H10O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8-10H,6H2/t8-/m0/s1 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-22736 InChIKey PWMWNFMRSKOCEY-QMMMGPOBSA-N 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InChI=1S/C37H49N9O10S2/c1-19(38)3-5-21(47)11-30(54)45-36(7-8-36)26(50)13-28(52)41-15-25(49)23-17-58-35(44-23)33(40)34(56)24-18-57-32(43-24)16-42-29(53)14-27(51)37(9-10-37)46-31(55)12-22(48)6-4-20(2)39/h17-20,33H,3-16,38-40H2,1-2H3,(H,41,52)(H,42,53)(H,45,54)(H,46,55)/p-2/t19-,20-,33-/m0/s1 C37H47N9O10S2 -2 Marvin 26.1 7 2026-09-22 +CPD-22758 InChIKey GYHFSHJPDFYZDE-SHROTLKGSA-L Marvin 26.1 7 2026-09-22 +CPD-22759 SMILE COc1cc(\C=C\C(=O)CC([O-])=O)ccc1O C12H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22759 InChI InChI=1S/C12H12O5/c1-17-11-6-8(3-5-10(11)14)2-4-9(13)7-12(15)16/h2-6,14H,7H2,1H3,(H,15,16)/p-1/b4-2+ C12H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-22759 InChIKey CXMRDTYDEINMSY-DUXPYHPUSA-M Marvin 26.1 7 2026-09-22 +CPD-22761 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)CO C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-22761 InChI InChI=1S/C30H52O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h20-25,31-32H,7-19H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-22761 InChIKey HWVWXEOIUCFPQJ-BPYUMQNDSA-N Marvin 26.1 7 2026-09-22 +CPD-22762 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@@]4(C)C=O C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-22762 InChI InChI=1S/C30H50O2/c1-20(2)8-7-9-21(3)22-12-14-28(6)24-11-10-23-26(4,19-31)25(32)13-15-29(23)18-30(24,29)17-16-27(22,28)5/h19-25,32H,7-18H2,1-6H3/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+/m1/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-22762 InChIKey XEGWDDJDOFYUBF-BPYUMQNDSA-N Marvin 26.1 7 2026-09-22 +CPD-22763 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22763 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,18-19,21-26,29-30H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22763 InChIKey IHCCUGWTVWSKGF-LVSAPHKCSA-N Marvin 26.1 7 2026-09-22 +CPD-22764 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-22764 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h9,17-19,21-26,30H,6-8,10-16H2,1-5H3/t19-,21+,22-,23+,24+,25+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-22764 InChIKey JOBRDKSINVPTQA-LVSAPHKCSA-N Marvin 26.1 7 2026-09-22 +CPD-22765 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22765 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,20-23,26,30-31H,7,9-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22765 InChIKey FCBZHKUEDRJCAS-HUWKDVIGSA-N Marvin 26.1 7 2026-09-22 +CPD-22766 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C29H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-22766 InChI InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)22-13-17-29(18-30)25-11-10-23-21(4)26(31)14-15-27(23,5)24(25)12-16-28(22,29)6/h8,18,20-23,26,31H,7,9-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29-/m1/s1 C29H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-22766 InChIKey VIFGWTCNTQQMHH-HUWKDVIGSA-N Marvin 26.1 7 2026-09-22 +CPD-22767 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-22767 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h19-23,26,30-31H,7-18H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-22767 InChIKey JBASSMQXCFRUTA-PMIIOQGLSA-N Marvin 26.1 7 2026-09-22 +CPD-22768 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22768 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-12-16-29(6)25-11-10-23-21(18-30)26(31)14-15-27(23,4)24(25)13-17-28(22,29)5/h18-23,26,31H,7-17H2,1-6H3/t20-,21+,22-,23+,26+,27+,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-22768 InChIKey LJWYQSYNCSBLAT-PMIIOQGLSA-N Marvin 26.1 7 2026-09-22 +CPD-22769 SMILE C[C@H]1CCC(=N1)C1=C(CC([O-])=NCC(=O)c2csc(n2)C(=O)C(=O)c2csc(CN=C([O-])CC3=C(C([O-])=NC3CCO)C3=N[C@@H](C)CC3)n2)C(CCO)N=C1[O-] C37H38N8O9S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22769 InChI InChI=1S/C37H42N8O9S2/c1-17-3-5-23(40-17)31-19(21(7-9-46)43-35(31)53)11-28(49)38-13-27(48)25-15-56-37(45-25)34(52)33(51)26-16-55-30(42-26)14-39-29(50)12-20-22(8-10-47)44-36(54)32(20)24-6-4-18(2)41-24/h15-18,21-22,46-47H,3-14H2,1-2H3,(H,38,49)(H,39,50)(H,43,53)(H,44,54)/p-4/t17-,18-,21?,22?/m0/s1 C37H38N8O9S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22769 InChIKey YELKBKYYPAQJAI-HTAFUYNTSA-J Marvin 26.1 7 2026-09-22 +CPD-22770 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22770 InChI InChI=1S/C35H50N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h13-20,23-27H,10-12H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,23+,24+,25-,26-,27-/m0/s1 C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22770 InChIKey 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InChI=1S/C37H46N8O6S2/c1-8-18(4)27-35-45-29(21(7)51-35)33(49)39-23(14-22-12-10-9-11-13-22)37-41-25(16-53-37)30(46)42-26(17(2)3)34-44-28(20(6)50-34)32(48)38-19(5)36-40-24(15-52-36)31(47)43-27/h9-13,15-21,23,26-29H,8,14H2,1-7H3,(H,38,48)(H,39,49)(H,42,46)(H,43,47)/p-4/t18-,19+,20+,21+,23+,26-,27-,28-,29-/m0/s1 C37H42N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22772 InChIKey CFXBLGFMQUFLKS-FUEDQDKVSA-J Marvin 26.1 7 2026-09-22 +CPD-22773 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](C)N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](Cc2ccccc2)N=C([O-])[C@H]2N=C1O[C@@H]2C)[C@@H](C)CC C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22773 InChI InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/p-4/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1 C38H44N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22773 InChIKey HZUISCIYFHWTKA-WLCQTKGUSA-J Marvin 26.1 7 2026-09-22 +CPD-22774 SMILE NC(=C)P(O)([O-])=O C2H5NO3P -1 Marvin 26.1 7 2026-09-22 +CPD-22774 InChI InChI=1S/C2H6NO3P/c1-2(3)7(4,5)6/h1,3H2,(H2,4,5,6)/p-1 C2H5NO3P -1 Marvin 26.1 7 2026-09-22 +CPD-22774 InChIKey LSHOSVDZPQVSRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-22775 SMILE CC(=[NH2+])P(O)([O-])=O C2H6NO3P 0 Marvin 26.1 7 2026-09-22 +CPD-22775 InChI InChI=1S/C2H6NO3P/c1-2(3)7(4,5)6/h3H,1H3,(H2,4,5,6) C2H6NO3P 0 Marvin 26.1 7 2026-09-22 +CPD-22775 InChIKey SSJPUSYETCKREE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22776 SMILE CC(=O)P([O-])([O-])=O C2H3O4P -2 Marvin 26.1 7 2026-09-22 +CPD-22776 InChI InChI=1S/C2H5O4P/c1-2(3)7(4,5)6/h1H3,(H2,4,5,6)/p-2 C2H3O4P -2 Marvin 26.1 7 2026-09-22 +CPD-22776 InChIKey TYVWLCJTWHVKRD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-22778 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@H](C)P(O)([O-])=O C8H18N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22778 InChI InChI=1S/C8H19N2O4P/c1-5(2)4-7(9)8(11)10-6(3)15(12,13)14/h5-7H,4,9H2,1-3H3,(H,10,11)(H2,12,13,14)/p-1/t6-,7-/m0/s1 C8H18N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22778 InChIKey BPOGEECQMYCWJL-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-22779 SMILE COP([O-])(=O)[C@@H](C)N=C([O-])[C@@H]([NH3+])CC(C)C C9H20N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22779 InChI InChI=1S/C9H21N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6-8H,5,10H2,1-4H3,(H,11,12)(H,13,14)/p-1/t7-,8-/m0/s1 C9H20N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22779 InChIKey FAFZUMKTUFBUAA-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +CPD-22780 SMILE COP([O-])(=O)C(=C)N=C([O-])[C@@H]([NH3+])CC(C)C C9H18N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22780 InChI InChI=1S/C9H19N2O4P/c1-6(2)5-8(10)9(12)11-7(3)16(13,14)15-4/h6,8H,3,5,10H2,1-2,4H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1 C9H18N2O4P -1 Marvin 26.1 7 2026-09-22 +CPD-22780 InChIKey IKHSJINCWSUCBW-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-22781 SMILE CC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)C)[C@@H]1O C21H36O13 0 Marvin 26.1 7 2026-09-22 +CPD-22781 InChI InChI=1S/C21H36O13/c1-9(2)5-13(25)31-17-15(27)16(32-19(29)10(3)4)12(7-23)30-20(17)34-21(8-24)18(28)14(26)11(6-22)33-21/h9-12,14-18,20,22-24,26-28H,5-8H2,1-4H3/t11-,12-,14-,15+,16-,17-,18+,20-,21+/m1/s1 C21H36O13 0 Marvin 26.1 7 2026-09-22 +CPD-22781 InChIKey IEUPYHGOMPACIF-FXCDUNLXSA-N Marvin 26.1 7 2026-09-22 +CPD-22782 SMILE CC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)C)C1OC(=O)CC(C)C C27H46O14 0 Marvin 26.1 7 2026-09-22 +CPD-22782 InChI InChI=1S/C27H46O14/c1-13(2)7-18(31)37-22-17(11-29)36-26(41-27(12-30)25(35)21(34)16(10-28)40-27)24(39-20(33)9-15(5)6)23(22)38-19(32)8-14(3)4/h13-17,21-26,28-30,34-35H,7-12H2,1-6H3/t16-,17-,21-,22-,23?,24-,25+,26-,27+/m1/s1 C27H46O14 0 Marvin 26.1 7 2026-09-22 +CPD-22782 InChIKey XBSYAKWIZDIKHJ-PDMWCBMLSA-N Marvin 26.1 7 2026-09-22 +CPD-22783 SMILE CC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)C)C1OC(=O)CC(C)C C26H44O14 0 Marvin 26.1 7 2026-09-22 +CPD-22783 InChI InChI=1S/C26H44O14/c1-12(2)7-17(30)36-21-20(38-24(34)14(5)6)16(10-28)35-25(22(21)37-18(31)8-13(3)4)40-26(11-29)23(33)19(32)15(9-27)39-26/h12-16,19-23,25,27-29,32-33H,7-11H2,1-6H3/t15-,16-,19-,20-,21?,22-,23+,25-,26+/m1/s1 C26H44O14 0 Marvin 26.1 7 2026-09-22 +CPD-22783 InChIKey UYFHZKLCYFWEHB-BTMDIGMTSA-N Marvin 26.1 7 2026-09-22 +CPD-22784 SMILE CCCCCCCCCCCC(=O)OC1[C@H](OC(=O)CC(C)C)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)CC(C)C C34H60O14 0 Marvin 26.1 7 2026-09-22 +CPD-22784 InChI InChI=1S/C34H60O14/c1-6-7-8-9-10-11-12-13-14-15-25(38)44-30-29(45-26(39)16-21(2)3)24(19-36)43-33(31(30)46-27(40)17-22(4)5)48-34(20-37)32(42)28(41)23(18-35)47-34/h21-24,28-33,35-37,41-42H,6-20H2,1-5H3/t23-,24-,28-,29-,30?,31-,32+,33-,34+/m1/s1 C34H60O14 0 Marvin 26.1 7 2026-09-22 +CPD-22784 InChIKey OQAVCWZYPNCQJY-MMNWIEGXSA-N Marvin 26.1 7 2026-09-22 +CPD-22785 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H]2CSC(=N2)[C@@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])[C@H]2CSC(=N2)[C@@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H50N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22785 InChI InChI=1S/C35H54N8O6S2/c1-10-17(7)25-32-36-20(12-48-32)28(44)39-23(15(3)4)34-37-22(14-50-34)30(46)42-26(18(8)11-2)33-43-27(19(9)49-33)31(47)40-24(16(5)6)35-38-21(13-51-35)29(45)41-25/h15-27H,10-14H2,1-9H3,(H,39,44)(H,40,47)(H,41,45)(H,42,46)/p-4/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-/m0/s1 C35H50N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22785 InChIKey BOVZDXFXMQBRKD-VKVSSVDKSA-J Marvin 26.1 7 2026-09-22 +CPD-22786 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([*])[NH2+][*])C(C)C)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C41H63N10O12R4S2 1 Marvin 26.1 7 2026-09-22 +CPD-22787 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]1CSC(=N1)[C@H](C)NC(=O)[C@H]1N=C(O[C@@H]1C)[C@@H](NC(=O)[C@H]([*])[NH2+][*])C(C)C)C1=N[C@@H]([C@@H](C)O1)C(=O)N[C@@H](Cc1ccccc1)C1=N[C@@H](CS1)C(=O)N[C@@H]([*])C([*])=O C41H55N10O8R4S2 1 Marvin 26.1 7 2026-09-22 +CPD-22789 SMILE CC[C@H](C)[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C39H67N10O12R4S2 1 Marvin 26.1 7 2026-09-22 +CPD-22791 SMILE CC[C@H](C)[C@H](NC(=O)[C@H]([*])[NH2+][*])C1=N[C@@H]([C@@H](C)O1)C(=O)N[C@@H](C(C)C)C1=N[C@@H](CS1)C(=O)N[C@@H]([C@@H](C)CC)C1=N[C@@H](CO1)C(=O)N[C@@H](C(C)C)C1=N[C@@H](CS1)C(=O)N[C@@H]([*])C([*])=O C39H59N10O8R4S2 1 Marvin 26.1 7 2026-09-22 +CPD-22792 SMILE CC[C@H](C)[C@@H]1N=C([O-])c2csc(n2)[C@@H](N=C([O-])[C@H]2N=C(O[C@@H]2C)[C@@H](N=C([O-])c2csc(n2)[C@@H](N=C([O-])[C@@H]2COC1=N2)C(C)C)[C@@H](C)CC)C(C)C C35H46N8O6S2 -4 Marvin 26.1 7 2026-09-22 +CPD-22792 InChI 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C18H29N6O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-22830 InChI InChI=1S/C18H30N6O16P2/c1-4(25)6(19)13-10(28)9(27)12(30)17(38-13)39-42(34,35)40-41(32,33)36-2-5-8(26)11(29)16(37-5)24-3-21-7-14(24)22-18(20)23-15(7)31/h3-6,8-13,16-17,25-30H,2,19H2,1H3,(H,32,33)(H,34,35)(H3,20,22,23,31)/p-1/t4-,5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C18H29N6O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-22830 InChIKey JEOJYHIQZARGEY-IFWZHRFOSA-M Marvin 26.1 7 2026-09-22 +CPD-22831 SMILE CCC[C@H]1C[NH2+][C@@H](C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](Sc2ncc(C[C@@H](C([O-])=O)[N+](C)(C)C)[nH]2)[C@H](O)[C@@H](O)[C@H]1O C25H43N5O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22831 InChI InChI=1S/C25H43N5O8S/c1-6-7-13-8-15(26-10-13)22(35)29-17(12(2)31)21-19(33)18(32)20(34)24(38-21)39-25-27-11-14(28-25)9-16(23(36)37)30(3,4)5/h11-13,15-21,24,26,31-34H,6-10H2,1-5H3,(H2-,27,28,29,35,36,37)/t12-,13-,15+,16+,17-,18+,19-,20-,21-,24-/m1/s1 C25H43N5O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22831 InChIKey DKFFQALPITZFKX-UKKAYZACSA-N Marvin 26.1 7 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Marvin 26.1 7 2026-09-22 +CPD-22836 InChIKey JJIHLJJYMXLCOY-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +CPD-22837 SMILE CCC[C@H]1C[NH2+][C@@H](C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C19H35N3O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22837 InChI InChI=1S/C19H35N3O8S/c1-3-4-9-5-11(21-6-9)17(27)22-12(8(2)23)16-14(25)13(24)15(26)19(30-16)31-7-10(20)18(28)29/h8-16,19,21,23-26H,3-7,20H2,1-2H3,(H,22,27)(H,28,29)/t8-,9-,10+,11+,12-,13+,14-,15-,16-,19-/m1/s1 C19H35N3O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22837 InChIKey BJZOQNUWORIJTI-NBKBVJNDSA-N Marvin 26.1 7 2026-09-22 +CPD-22838 SMILE CCC[C@@H]1C[C@H]([NH+](C)C1)C([O-])=N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C20H37N3O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22838 InChI InChI=1S/C20H37N3O8S/c1-4-5-10-6-12(23(3)7-10)18(28)22-13(9(2)24)17-15(26)14(25)16(27)20(31-17)32-8-11(21)19(29)30/h9-17,20,24-27H,4-8,21H2,1-3H3,(H,22,28)(H,29,30)/t9-,10-,11+,12+,13-,14+,15-,16-,17-,20-/m1/s1 C20H37N3O8S 0 Marvin 26.1 7 2026-09-22 +CPD-22838 InChIKey IEWDGLIUUMPYFI-VITPSFTASA-N Marvin 26.1 7 2026-09-22 +CPD-22839 SMILE OCC[C@@H](O)[C@H](O)[C@H](O)CO C6H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-22839 InChI InChI=1S/C6H14O5/c7-2-1-4(9)6(11)5(10)3-8/h4-11H,1-3H2/t4-,5-,6+/m1/s1 C6H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-22839 InChIKey LWWIYCLYWKAKRR-PBXRRBTRSA-N Marvin 26.1 7 2026-09-22 +CPD-22840 SMILE OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1 C12H22O9 0 Marvin 26.1 7 2026-09-22 +CPD-22840 InChI InChI=1S/C12H22O9/c13-3-7-11(17)5(15)1-9(19-7)21-10-2-6(16)12(18)8(4-14)20-10/h5-18H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+/m1/s1 C12H22O9 0 Marvin 26.1 7 2026-09-22 +CPD-22840 InChIKey MRPCHTRIPMFJBJ-VIJNJTOUSA-N Marvin 26.1 7 2026-09-22 +CPD-22841 SMILE [NH3+][C@H]1CCSC1=O C4H8NOS 1 Marvin 26.1 7 2026-09-22 +CPD-22841 InChI InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1/t3-/m0/s1 C4H8NOS 1 Marvin 26.1 7 2026-09-22 +CPD-22841 InChIKey KIWQWJKWBHZMDT-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +CPD-22842 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCC[S+](C)C C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-22 +CPD-22842 InChI InChI=1S/C55H82N16O22S3/c1-20-33(68-45(71-44(20)58)25(12-31(57)75)63-13-24(56)52(86)87)49(84)70-35(41(26-14-60-19-64-26)91-54-43(39(79)37(77)29(15-72)90-54)92-53-40(80)42(93-55(59)88)38(78)30(16-73)89-53)50(85)65-22(3)36(76)21(2)46(81)69-34(23(4)74)48(83)62-10-8-32-66-28(18-94-32)51-67-27(17-95-51)47(82)61-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,63,72-74,76-80H,7-13,15-16,56H2,1-6H3,(H12-,57,58,59,60,61,62,64,65,68,69,70,71,75,81,82,83,84,85,86,87,88)/p-5/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1 C55H77N16O22S3 -5 Marvin 26.1 7 2026-09-22 +CPD-22842 InChIKey LEWBSQHVMFJVKL-UAPAGMARSA-I Marvin 26.1 7 2026-09-22 +CPD-22843 SMILE C[C@@H](O)[C@H](N=C([O-])[C@@H](C)[C@H](O)[C@@H](C)N=C([O-])[C@@H](N=C([O-])C1=C(C)C(=[NH2+])[N-]C(=N1)[C@H](CC([O-])=N)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC([O-])=N)[C@@H]1O)c1cnc[nH]1)C([O-])=NCCc1nc(cs1)-c1nc(cs1)C(O)=NCCCCNC(N)=[NH2+] C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-22 +CPD-22843 InChI InChI=1S/C55H83N19O22S2/c1-19-32(71-44(74-43(19)58)24(11-30(57)78)66-12-23(56)51(89)90)48(87)73-34(40(25-13-62-18-67-25)94-53-42(38(82)36(80)28(14-75)93-53)95-52-39(83)41(96-55(61)91)37(81)29(15-76)92-52)49(88)68-21(3)35(79)20(2)45(84)72-33(22(4)77)47(86)64-10-7-31-69-27(17-97-31)50-70-26(16-98-50)46(85)63-8-5-6-9-65-54(59)60/h13,16-18,20-24,28-29,33-42,52-53,66,75-77,79-83H,5-12,14-15,56H2,1-4H3,(H17,57,58,59,60,61,62,63,64,65,67,68,71,72,73,74,78,84,85,86,87,88,89,90,91)/p-5/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 C55H78N19O22S2 -5 Marvin 26.1 7 2026-09-22 +CPD-22843 InChIKey LLTVKKUZZXVOKE-XOGQCRKLSA-I Marvin 26.1 7 2026-09-22 +CPD-22844 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-22 +CPD-22844 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-19-17(29)18(34-21(31)12(4)6-2)14(9-25)32-22(19)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-22 +CPD-22844 InChIKey CAUACLSFDQWKFG-RKDMRZTDSA-N Marvin 26.1 7 2026-09-22 +CPD-22845 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1O C24H42O13 0 Marvin 26.1 7 2026-09-22 +CPD-22845 InChI InChI=1S/C24H42O13/c1-5-12(3)7-16(28)34-20-15(10-26)33-23(21(19(20)31)35-17(29)8-13(4)6-2)37-24(11-27)22(32)18(30)14(9-25)36-24/h12-15,18-23,25-27,30-32H,5-11H2,1-4H3/t12?,13?,14-,15-,18-,19+,20-,21-,22+,23-,24+/m1/s1 C24H42O13 0 Marvin 26.1 7 2026-09-22 +CPD-22845 InChIKey SQDUDYNXPIKMIL-IPRPLQFASA-N Marvin 26.1 7 2026-09-22 +CPD-22846 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1O C23H40O13 0 Marvin 26.1 7 2026-09-22 +CPD-22846 InChI InChI=1S/C23H40O13/c1-5-11(3)7-15(27)33-18-14(9-25)32-22(19(17(18)29)34-21(31)12(4)6-2)36-23(10-26)20(30)16(28)13(8-24)35-23/h11-14,16-20,22,24-26,28-30H,5-10H2,1-4H3/t11?,12?,13-,14-,16-,17+,18-,19-,20+,22-,23+/m1/s1 C23H40O13 0 Marvin 26.1 7 2026-09-22 +CPD-22846 InChIKey XJPINFFYKDHISM-RKDMRZTDSA-N Marvin 26.1 7 2026-09-22 +CPD-22847 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CO C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22847 InChI InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(32)25-5-6-52-14(33)7-31)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,31,34-35H,3-9H2,1-2H3,(H,25,32)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/p-5/t12-,16-,17-,18+,22-/m1/s1 C23H33N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22847 InChIKey KLHKNYVUTZICKN-GRFIIANRSA-I Marvin 26.1 7 2026-09-22 +CPD-22849 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22849 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33-34,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22849 InChIKey BVHGMPGZFKLLFH-WZZMXTMRSA-I Marvin 26.1 7 2026-09-22 +CPD-22850 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)CO C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22850 InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-4-3-15(35)27-5-6-55-16(36)7-13(34)8-33)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(37)24(49-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,33,37-38H,3-10H2,1-2H3,(H,27,35)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-22850 InChIKey ZGROLMKXHYZSAX-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +CPD-22851 SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CO C9H17NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22851 InChI InChI=1S/C9H17NO5/c1-10(2,3)5-7(4-8(12)13)15-9(14)6-11/h7,11H,4-6H2,1-3H3/t7-/m1/s1 C9H17NO5 0 Marvin 26.1 7 2026-09-22 +CPD-22851 InChIKey CGALRBHTEZSWGM-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +CPD-22852 SMILE OC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C6H5O8 -3 Marvin 26.1 7 2026-09-22 +CPD-22852 InChI InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O8 -3 Marvin 26.1 7 2026-09-22 +CPD-22852 InChIKey ZMJBYMUCKBYSCP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-22853 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-22 +CPD-22853 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-24-23(41-27(37)17(6)9-3)19(13-31)38-28(25(24)40-21(34)11-16(5)8-2)43-29(14-32)26(36)22(35)18(12-30)42-29/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-22 +CPD-22853 InChIKey QXYKHDWYDBXLSE-JTUYDBHFSA-N Marvin 26.1 7 2026-09-22 +CPD-22854 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)CC(C)CC)[C@H]1OC(=O)CC(C)CC C30H52O14 0 Marvin 26.1 7 2026-09-22 +CPD-22854 InChI InChI=1S/C30H52O14/c1-7-16(4)10-21(34)40-25-20(14-32)39-29(44-30(15-33)28(38)24(37)19(13-31)43-30)27(42-23(36)12-18(6)9-3)26(25)41-22(35)11-17(5)8-2/h16-20,24-29,31-33,37-38H,7-15H2,1-6H3/t16?,17?,18?,19-,20-,24-,25-,26+,27-,28+,29-,30+/m1/s1 C30H52O14 0 Marvin 26.1 7 2026-09-22 +CPD-22854 InChIKey YLIVYWISYOMHIG-AKVKYBDNSA-N Marvin 26.1 7 2026-09-22 +CPD-22855 SMILE CCC(C)CC(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1OC(=O)C(C)CC C28H48O14 0 Marvin 26.1 7 2026-09-22 +CPD-22855 InChI InChI=1S/C28H48O14/c1-7-14(4)10-19(32)38-22-21(39-25(35)15(5)8-2)18(12-30)37-27(23(22)40-26(36)16(6)9-3)42-28(13-31)24(34)20(33)17(11-29)41-28/h14-18,20-24,27,29-31,33-34H,7-13H2,1-6H3/t14?,15?,16?,17-,18-,20-,21-,22+,23-,24+,27-,28+/m1/s1 C28H48O14 0 Marvin 26.1 7 2026-09-22 +CPD-22855 InChIKey NBEYLRYKRAGVKN-PGTAYRBHSA-N Marvin 26.1 7 2026-09-22 +CPD-22856 SMILE CCC(C)CC(=O)O[C@@H]1[C@@H](CO)O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](OC(=O)C(C)CC)[C@H]1OC(=O)CC(C)CC C29H50O14 0 Marvin 26.1 7 2026-09-22 +CPD-22856 InChI InChI=1S/C29H50O14/c1-7-15(4)10-20(33)39-23-19(13-31)38-28(43-29(14-32)26(36)22(35)18(12-30)42-29)25(41-27(37)17(6)9-3)24(23)40-21(34)11-16(5)8-2/h15-19,22-26,28,30-32,35-36H,7-14H2,1-6H3/t15?,16?,17?,18-,19-,22-,23-,24+,25-,26+,28-,29+/m1/s1 C29H50O14 0 Marvin 26.1 7 2026-09-22 +CPD-22856 InChIKey KESNHHDGENFXHU-JTUYDBHFSA-N Marvin 26.1 7 2026-09-22 +CPD-22857 SMILE COc1cc(ccc1O)-c1ccc(O)c(OC)c1 C14H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-22857 InChI InChI=1S/C14H14O4/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8,15-16H,1-2H3 C14H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-22857 InChIKey JJTJFVSZYDSLOT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-22858 SMILE CCC(C)CC(=O)O[C@H]1[C@@H](O[C@]2(CO)O[C@H](COC(C)=O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OC(=O)C(C)CC)[C@@H]1OC(=O)CC(C)CC C31H52O15 0 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD-22984 InChIKey OSCCDBFHNMXNME-LMVFSUKVSA-N Marvin 26.1 7 2026-09-22 +CPD-22986 SMILE [NH3+][C@H](CCCC=O)C([O-])=O C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22986 InChI InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m1/s1 C6H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-22986 InChIKey GFXYTQPNNXGICT-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD-22987 SMILE CCCCC[C@@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22987 InChI InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-22987 InChIKey JDSRHVWSAMTSSN-PIHGWCCBSA-M Marvin 26.1 7 2026-09-22 +CPD-22988 SMILE OC[C@H]1O[C@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)C(O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-22988 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12?,13-,15-/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-22988 InChIKey DQDHUJRGSAIBJC-KLPUPAHNSA-N Marvin 26.1 7 2026-09-22 +CPD-22989 SMILE C[NH+]1CCC[C@@H]1CC(=O)C[C@@H]1CCC[NH+]1C C13H26N2O 2 Marvin 26.1 7 2026-09-22 +CPD-22989 InChI InChI=1S/C13H24N2O/c1-14-7-3-5-11(14)9-13(16)10-12-6-4-8-15(12)2/h11-12H,3-10H2,1-2H3/p+2/t11-,12+ C13H26N2O 2 Marvin 26.1 7 2026-09-22 +CPD-22989 InChIKey ZEBIACKKLGVLFZ-TXEJJXNPSA-P Marvin 26.1 7 2026-09-22 +CPD-22990 SMILE COc1ccc2c3c4[C@H](CC(C)(C)OO[C@H](C=C(C)C)n4c2c1)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)C3=O C27H31N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-22990 InChI InChI=1S/C27H31N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,27+/m0/s1 C27H31N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-22990 InChIKey UZFGSEBLPZQQGI-WUBMGLGTSA-N Marvin 26.1 7 2026-09-22 +CPD-22992 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H29MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-22993 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(CO):C:7:C:C:1:[N]:26 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-22994 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(C(O)O):C:7:C:C:1:[N]:26 C35H31MgN4O7 -1 Marvin 26.1 7 2026-09-22 +CPD-22996 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C2=O):[N]:16 C55H68MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-22997 SMILE [Mg++].COC(=O)C1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(CO)c4C=C C55H72MgN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-22997 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-29,31-33,36,40,51,56-57,60H,1-2,14-24,26,30H2,3-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H72MgN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-22997 InChIKey ITDWWARAMPXGIE-MKSFNABCSA-N Marvin 26.1 7 2026-09-22 +CPD-22998 SMILE O.[W+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H26N10O13P2S4W 0 Marvin 26.1 7 2026-09-22 +CPD-22998 InChI InChI=1S/2C10H14N5O6PS2.H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);1H2;/q;;;+4/p-4/t2*2-,3+,9-;;/m11../s1 C20H26N10O13P2S4W 0 Marvin 26.1 7 2026-09-22 +CPD-22998 InChIKey DXOFBOMFNKNZLE-BURDSJQCSA-J Marvin 26.1 7 2026-09-22 +CPD-22999 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 +CPD-22999 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 +CPD-22999 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 +CPD-23 SMILE S.S.S.[Fe].[Fe].[Fe] H6Fe3S3 0 Marvin 26.1 7 2026-09-22 +CPD-23 InChI InChI=1S/3Fe.3H2S/h;;;3*1H2 H6Fe3S3 0 Marvin 26.1 7 2026-09-22 +CPD-23 InChIKey ZANURWYCKNBWAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-230 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-230 InChI InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-230 InChIKey PVXPPJIGRGXGCY-IPFGBZKGSA-N Marvin 26.1 7 2026-09-22 +CPD-23000 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C(C(=O)OC)C2O):[N]:16 C55H72MgN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-23001 SMILE COC(=O)[C@H]1C(=O)c2c(C)c3cc4nc(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2[nH]3)c(C)c5C=C)c(C)c4C=C C55H72N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-23001 InChI InChI=1S/C55H72N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13-14,26,28-33,37,41,51,56,59H,1-2,15-25,27H2,3-12H3/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-/t32-,33-,37+,41+,51-/m1/s1 C55H72N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-23001 InChIKey KHGGQGTUEUNWJT-RCBXBCQGSA-N Marvin 26.1 7 2026-09-22 +CPD-23007 SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C7H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-23007 InChI InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2/t2-,3-,4-,5-,6-,7?/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-23007 InChIKey BGWQRWREUZVRGI-XJWWOKRRSA-N Marvin 26.1 7 2026-09-22 +CPD-23008 SMILE CCCCC(CC)C([O-])=O C8H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23008 InChI InChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/p-1 C8H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23008 InChIKey OBETXYAYXDNJHR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23009 SMILE [O-]C(=O)CCCCCCCCCCCCC([O-])=O C14H24O4 -2 Marvin 26.1 7 2026-09-22 +CPD-23009 InChI InChI=1S/C14H26O4/c15-13(16)11-9-7-5-3-1-2-4-6-8-10-12-14(17)18/h1-12H2,(H,15,16)(H,17,18)/p-2 C14H24O4 -2 Marvin 26.1 7 2026-09-22 +CPD-23009 InChIKey HQHCYKULIHKCEB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-2301 SMILE Oc1ccc(O)c(O)n1 C5H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-2301 InChI InChI=1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9) C5H5NO3 0 Marvin 26.1 7 2026-09-22 +CPD-2301 InChIKey YXJHZIOEJRCYHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23010 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(O)=N C22H43NO 0 Marvin 26.1 7 2026-09-22 +CPD-23010 InChI InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- C22H43NO 0 Marvin 26.1 7 2026-09-22 +CPD-23010 InChIKey UAUDZVJPLUQNMU-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +CPD-23011 SMILE CCCCCCCCCCCCCC(=O)OC(CO)CO C17H34O4 0 Marvin 26.1 7 2026-09-22 +CPD-23011 InChI InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-16(14-18)15-19/h16,18-19H,2-15H2,1H3 C17H34O4 0 Marvin 26.1 7 2026-09-22 +CPD-23011 InChIKey TVIMZSOUQXNWHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23012 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23012 InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m0/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23012 InChIKey OWQDWQKWSLFFFR-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +CPD-23013 SMILE CC[C@H](C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23013 InChI InChI=1S/C11H20N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h6-7,9H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/p-2/t6-,7-,9-/m0/s1 C11H18N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23013 InChIKey SNCKGJWJABDZHI-ZKWXMUAHSA-L Marvin 26.1 7 2026-09-22 +CPD-23014 SMILE CSCC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-23014 InChI InChI=1S/C10H18N2O5S/c1-18-5-4-7(10(16)17)12-8(13)3-2-6(11)9(14)15/h6-7H,2-5,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,7-/m0/s1 C10H16N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-23014 InChIKey RQNSKRXMANOPQY-BQBZGAKWSA-L Marvin 26.1 7 2026-09-22 +CPD-23015 SMILE C[C@@H](O)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C9H14N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-23015 InChI InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/p-2/t4-,5+,7+/m1/s1 C9H14N2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-23015 InChIKey GWNXFCYUJXASDX-ZDLURKLDSA-L Marvin 26.1 7 2026-09-22 +CPD-23016 SMILE CC(C)[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23016 InChI InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/p-2/t6-,8-/m0/s1 C10H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23016 InChIKey AQAKHZVPOOGUCK-XPUUQOCRSA-L Marvin 26.1 7 2026-09-22 +CPD-23017 SMILE CC(C)[C@H]([NH3+])C([O-])=NCC([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23017 InChI InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23017 InChIKey IOUPEELXVYPCPG-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD-23018 SMILE [O-]C(=O)CN=C([O-])[C@@H]1CCC[NH2+]1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23018 InChI InChI=1S/C7H12N2O3/c10-6(11)4-9-7(12)5-2-1-3-8-5/h5,8H,1-4H2,(H,9,12)(H,10,11)/p-1/t5-/m0/s1 C7H11N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23018 InChIKey RNKSNIBMTUYWSH-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-23019 SMILE CSCC[C@H](N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C10H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-23019 InChI InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)/p-1/t7-,8-/m0/s1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-23019 InChIKey MTWJTFBVRDGROD-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +CPD-23020 SMILE C[C@H](N=C([O-])[C@H](Cc1ccccc1)N=C([O-])[C@@H]1CCC[NH2+]1)C([O-])=O C17H21N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-23020 InChI InChI=1S/C17H23N3O4/c1-11(17(23)24)19-16(22)14(10-12-6-3-2-4-7-12)20-15(21)13-8-5-9-18-13/h2-4,6-7,11,13-14,18H,5,8-10H2,1H3,(H,19,22)(H,20,21)(H,23,24)/p-2/t11-,13-,14-/m0/s1 C17H21N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD-23020 InChIKey ZUZINZIJHJFJRN-UBHSHLNASA-L Marvin 26.1 7 2026-09-22 +CPD-23021 SMILE Oc1ccc(C[C@H](N=C([O-])[C@@H]2CCC[NH2+]2)C([O-])=O)cc1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23021 InChI InChI=1S/C14H18N2O4/c17-10-5-3-9(4-6-10)8-12(14(19)20)16-13(18)11-2-1-7-15-11/h3-6,11-12,15,17H,1-2,7-8H2,(H,16,18)(H,19,20)/p-1/t11-,12-/m0/s1 C14H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23021 InChIKey OIDKVWTWGDWMHY-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +CPD-23022 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C8H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23022 InChI InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)/p-1/t5-,6-/m0/s1 C8H15N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23022 InChIKey STTYIMSDIYISRG-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +CPD-23023 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23023 InChI InChI=1S/C9H16N2O5/c1-4(2)7(10)8(14)11-5(9(15)16)3-6(12)13/h4-5,7H,3,10H2,1-2H3,(H,11,14)(H,12,13)(H,15,16)/p-2/t5-,7-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-23023 InChIKey OBTCMSPFOITUIJ-FSPLSTOPSA-L Marvin 26.1 7 2026-09-22 +CPD-23024 SMILE CC(C)[C@H]([NH3+])C([O-])=N[C@@H](C)C([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23024 InChI InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23024 InChIKey HSRXSKHRSXRCFC-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +CPD-23025 SMILE CC(C)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C([O-])=O C11H20N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23025 InChI InChI=1S/C11H20N2O3/c1-7(2)6-8(12)10(14)13-5-3-4-9(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t8-,9-/m0/s1 C11H20N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23025 InChIKey VTJUNIYRYIAIHF-IUCAKERBSA-N Marvin 26.1 7 2026-09-22 +CPD-23026 SMILE [O-]C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 C10H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23026 InChI InChI=1S/C10H16N2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11H,1-6H2,(H,14,15)/t7-,8-/m0/s1 C10H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23026 InChIKey RWCOTTLHDJWHRS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-22 +CPD-23028 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](CO)C([O-])=O C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23028 InChI InChI=1S/C9H18N2O4/c1-5(2)3-6(10)8(13)11-7(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)/p-1/t6-,7-/m0/s1 C9H17N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23028 InChIKey XGDCYUQSFDQISZ-BQBZGAKWSA-M Marvin 26.1 7 2026-09-22 +CPD-23029 SMILE CC(C)C[C@H](N=C([O-])[C@@H]([NH3+])[C@@H](C)O)C([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23029 InChI InChI=1S/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/p-1/t6-,7+,8+/m1/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23029 InChIKey BQBCIBCLXBKYHW-CSMHCCOUSA-M Marvin 26.1 7 2026-09-22 +CPD-23030 SMILE OCCOCCOCCOCCO C8H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-23030 InChI InChI=1S/C8H18O5/c9-1-3-11-5-7-13-8-6-12-4-2-10/h9-10H,1-8H2 C8H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-23030 InChIKey UWHCKJMYHZGTIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23032 SMILE C[NH2+]CC(=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +CPD-23032 InChI InChI=1S/C4H7NO3/c1-5-2-3(6)4(7)8/h5H,2H2,1H3,(H,7,8) C4H7NO3 0 Marvin 26.1 7 2026-09-22 +CPD-23032 InChIKey GDCYFLKZEZYNKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23033 SMILE C[NH2+]C[C@H](NC([O-])=O)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23033 InChI InChI=1S/C5H10N2O4/c1-6-2-3(4(8)9)7-5(10)11/h3,6-7H,2H2,1H3,(H,8,9)(H,10,11)/p-1/t3-/m0/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23033 InChIKey HIUDBWCMRLKCBU-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-23034 SMILE CN1CC([NH+]=C1[O-])C([O-])=O C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23034 InChI InChI=1S/C5H8N2O3/c1-7-2-3(4(8)9)6-5(7)10/h3H,2H2,1H3,(H,6,10)(H,8,9)/p-1 C5H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23034 InChIKey AEDVCQIVTIIFMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-231 SMILE CC(C)(O)C(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-231 InChI InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-231 InChIKey DNOPJXBPONYBLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-232 SMILE [NH3+][C@@H](CC([O-])=O)c1ccc(O)cc1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-232 InChI InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-232 InChIKey JYPHNHPXFNEZBR-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD-23203 SMILE C[NH2+][C@H](C)C(=O)c1ccccc1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-23203 InChI InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3/p+1/t8-/m1/s1 C10H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-23203 InChIKey LPLLVINFLBSFRP-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +CPD-23205 SMILE CN(C)c1ccc(cc1)N(C)C C10H16N2 0 Marvin 26.1 7 2026-09-22 +CPD-23205 InChI InChI=1S/C10H16N2/c1-11(2)9-5-7-10(8-6-9)12(3)4/h5-8H,1-4H3 C10H16N2 0 Marvin 26.1 7 2026-09-22 +CPD-23205 InChIKey CJAOGUFAAWZWNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23206 SMILE CN(C)c1ccc(Nc2ccc(cc2)N(C)C)cc1 C16H21N3 0 Marvin 26.1 7 2026-09-22 +CPD-23206 InChI InChI=1S/C16H21N3/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4/h5-12,17H,1-4H3 C16H21N3 0 Marvin 26.1 7 2026-09-22 +CPD-23206 InChIKey ZPGZNKGKCSYBGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23208 SMILE [O-]C(=O)C1=CNC=CC1=[NH2+] C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23208 InChI InChI=1S/C6H6N2O2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23208 InChIKey IASBMUIXBJNMDW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23209 SMILE [O-]C(=O)C1=CNC(=[NH2+])C=C1 C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23209 InChI InChI=1S/C6H6N2O2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H2,7,8)(H,9,10) C6H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23209 InChIKey ZCIFWRHIEBXBOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23210 SMILE Nc1ncccc1C([O-])=O C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23210 InChI InChI=1S/C6H6N2O2/c7-5-4(6(9)10)2-1-3-8-5/h1-3H,(H2,7,8)(H,9,10)/p-1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23210 InChIKey KPIVDNYJNOPGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23211 SMILE CC(CCC=C(C)C)C=C C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23211 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7,10H,1,6,8H2,2-4H3 C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23211 InChIKey FUDNBFMOXDUIIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23212 SMILE CC(C)[C@H]1CC[C@@H](C)C=C1 C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23212 InChI InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1 C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23212 InChIKey WHNGPXQYYRWQAS-VHSXEESVSA-N Marvin 26.1 7 2026-09-22 +CPD-23213 SMILE CCCCC\C=C\C C8H16 0 Marvin 26.1 7 2026-09-22 +CPD-23213 InChI InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3/b5-3+ C8H16 0 Marvin 26.1 7 2026-09-22 +CPD-23213 InChIKey ILPBINAXDRFYPL-HWKANZROSA-N Marvin 26.1 7 2026-09-22 +CPD-23214 SMILE CCC(=C)CCC=C(C)C C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23214 InChI InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h7H,4-6,8H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23214 InChIKey URHLAZIFTACBJA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23215 SMILE CC1CCC2C(C1)C2(C)C C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23215 InChI InChI=1S/C10H18/c1-7-4-5-8-9(6-7)10(8,2)3/h7-9H,4-6H2,1-3H3 C10H18 0 Marvin 26.1 7 2026-09-22 +CPD-23215 InChIKey BWRHOYDPVJPXMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23216 SMILE CC([*])CC(C)CC(C)CC(C)CC(C)[*] C14H28R2 0 Marvin 26.1 7 2026-09-22 +CPD-23217 SMILE [*]CCCCCCCCC[*] C9H18R2 0 Marvin 26.1 7 2026-09-22 +CPD-23218 SMILE [NH3+]CCP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23218 InChI InChI=1S/C11H20N4O10P2/c12-2-4-26(19,20)25-27(21,22)23-5-6-8(16)9(17)10(24-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/p-2/t6-,8-,9-,10-/m1/s1 C11H18N4O10P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23218 InChIKey FBADRUOBFLBKJQ-PEBGCTIMSA-L Marvin 26.1 7 2026-09-22 +CPD-23219 SMILE C[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-23219 InChI InChI=1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h3,5-6,8H,2H2,1H3,(H2,9,10,11)/p-2/t3-,5-/m1/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +CPD-23219 InChIKey AVEHMJVDRGMBHD-NQXXGFSBSA-L Marvin 26.1 7 2026-09-22 +CPD-23221 SMILE CSCC=O C3H6OS 0 Marvin 26.1 7 2026-09-22 +CPD-23221 InChI InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3 C3H6OS 0 Marvin 26.1 7 2026-09-22 +CPD-23221 InChIKey NCNSBFDGXBKAKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23223 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23223 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-64(74)65(61(71)59(45-69)81-67)82-66-63(73)62(72)60(70)58(44-68)80-66/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60-,61+,62+,63-,64-,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23223 InChIKey YIEBCVAXGODIBT-MFGRNCNISA-L Marvin 26.1 7 2026-09-22 +CPD-23224 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23224 InChI InChI=1S/C73H122O22P2/c1-13-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)47-88-96(84,85)95-97(86,87)94-73-68(83)70(63(78)60(45-75)90-73)93-72-67(82)65(80)69(61(46-76)91-72)92-71-66(81)64(79)62(77)59(44-74)89-71/h13,25,27,29,31,33,35,37,39,41,43,59-83H,14-24,26,28,30,32,34,36,38,40,42,44-47H2,1-12H3,(H,84,85)(H,86,87)/p-2/b48-13-,49-25-,50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39+,57-41+,58-43+/t59-,60-,61-,62-,63+,64+,65-,66-,67-,68-,69-,70+,71+,72+,73-/m1/s1 C73H120O22P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23224 InChIKey UUOBPLQNWTZJRI-CDOAACBZSA-L Marvin 26.1 7 2026-09-22 +CPD-23225 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C75H122O23P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23225 InChI InChI=1S/C75H124O23P2/c1-14-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)47-91-99(86,87)98-100(88,89)97-75-70(85)72(65(80)61(45-76)92-75)96-74-69(84)67(82)71(62(46-77)93-74)95-73-68(83)66(81)64(79)63(94-73)48-90-60(13)78/h14,26,28,30,32,34,36,38,40,42,44,61-77,79-85H,15-25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,86,87)(H,88,89)/p-2/b49-14-,50-26-,51-28-,52-30-,53-32-,54-34-,55-36-,56-38-,57-40+,58-42+,59-44+/t61-,62-,63-,64-,65+,66+,67-,68-,69-,70-,71-,72+,73+,74+,75-/m1/s1 C75H122O23P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23225 InChIKey HXYSVNKIZUHVLM-AJZLPWSQSA-L Marvin 26.1 7 2026-09-22 +CPD-23226 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C81H132O28P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23226 InChI InChI=1S/C81H134O28P2/c1-14-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)48-100-110(95,96)109-111(97,98)108-81-74(94)77(67(87)63(46-83)102-81)107-79-72(92)69(89)75(64(47-84)103-79)105-80-73(93)70(90)76(65(104-80)49-99-61(13)85)106-78-71(91)68(88)66(86)62(45-82)101-78/h14,26,28,30,32,34,36,38,40,42,44,62-84,86-94H,15-25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,95,96)(H,97,98)/p-2/b50-14-,51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40+,59-42+,60-44+/t62-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-/m1/s1 C81H132O28P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23226 InChIKey CHSAUWKSMJDMND-OGNASGJPSA-L Marvin 26.1 7 2026-09-22 +CPD-23227 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C87H142O33P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23227 InChI InChI=1S/C87H144O33P2/c1-14-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)48-110-121(104,105)120-122(106,107)119-87-79(103)82(70(94)64(46-89)112-87)118-85-77(101)73(97)80(65(47-90)113-85)116-86-78(102)74(98)81(67(115-86)50-108-62(13)91)117-84-76(100)72(96)69(93)66(114-84)49-109-83-75(99)71(95)68(92)63(45-88)111-83/h14,26,28,30,32,34,36,38,40,42,44,63-90,92-103H,15-25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,104,105)(H,106,107)/p-2/b51-14-,52-26-,53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40+,60-42+,61-44+/t63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-/m1/s1 C87H142O33P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23227 InChIKey ZMRWWFCOSIGFTO-QOQGLAALSA-L Marvin 26.1 7 2026-09-22 +CPD-23228 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C93H152O38P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23228 InChI InChI=1S/C93H154O38P2/c1-14-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)48-120-132(113,114)131-133(115,116)130-93-84(112)87(73(101)65(46-95)122-93)129-91-82(110)77(105)85(66(47-96)123-91)127-92-83(111)78(106)86(69(126-92)51-117-63(13)97)128-90-81(109)76(104)72(100)68(125-90)50-119-89-80(108)75(103)71(99)67(124-89)49-118-88-79(107)74(102)70(98)64(45-94)121-88/h14,26,28,30,32,34,36,38,40,42,44,64-96,98-112H,15-25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,113,114)(H,115,116)/p-2/b52-14-,53-26-,54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40+,61-42+,62-44+/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92+,93-/m1/s1 C93H152O38P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23228 InChIKey KQUDRIOMTLLUOJ-UOIHPKEDSA-L Marvin 26.1 7 2026-09-22 +CPD-23229 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C99H162O43P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23229 InChI InChI=1S/C99H164O43P2/c1-14-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)49-129-143(122,123)142-144(124,125)141-99-88(121)92(76(109)67(47-102)132-99)140-97-85(118)80(113)89(68(48-103)133-97)137-98-86(119)81(114)90(71(136-98)52-126-64(13)104)138-96-84(117)79(112)74(107)70(135-96)51-127-93-82(115)78(111)73(106)69(134-93)50-128-94-87(120)91(75(108)66(46-101)130-94)139-95-83(116)77(110)72(105)65(45-100)131-95/h14,26,28,30,32,34,36,38,40,42,44,65-103,105-121H,15-25,27,29,31,33,35,37,39,41,43,45-52H2,1-13H3,(H,122,123)(H,124,125)/p-2/b53-14-,54-26-,55-28-,56-30-,57-32-,58-34-,59-36-,60-38-,61-40+,62-42+,63-44+/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93-,94-,95+,96+,97+,98+,99-/m1/s1 C99H162O43P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23229 InChIKey SLLLPSNZBAAIJR-QOEMTKNNSA-L Marvin 26.1 7 2026-09-22 +CPD-23230 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C103H165O46P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23230 InChI InChI=1S/C103H168O46P2/c1-14-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)50-136-150(128,129)149-151(130,131)148-103-92(127)96(80(115)68(48-105)138-103)147-101-89(124)84(119)93(69(49-106)139-101)144-102-90(125)85(120)94(73(143-102)54-132-66(13)107)145-99-87(122)83(118)78(113)72(142-99)53-134-97-86(121)81(116)77(112)71(140-97)52-135-98-91(126)95(79(114)67(47-104)137-98)146-100-88(123)82(117)76(111)70(141-100)51-133-75(110)46-45-74(108)109/h14,26,28,30,32,34,36,38,40,42,44,67-73,76-106,111-127H,15-25,27,29,31,33,35,37,39,41,43,45-54H2,1-13H3,(H,108,109)(H,128,129)(H,130,131)/p-3/b55-14-,56-26-,57-28-,58-30-,59-32-,60-34-,61-36-,62-38-,63-40+,64-42+,65-44+/t67-,68-,69-,70-,71-,72-,73-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99+,100+,101+,102+,103-/m1/s1 C103H165O46P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23230 InChIKey CSLZTMITKXEHLM-YGUKRAICSA-K Marvin 26.1 7 2026-09-22 +CPD-23231 SMILE CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-22 +CPD-23231 InChI InChI=1S/C11H19N3O6S2/c1-21-22-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S2 -3 Marvin 26.1 7 2026-09-22 +CPD-23231 InChIKey JNHSMKPVSPHKIJ-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +CPD-23232 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C109H175O51P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23232 InChI InChI=1S/C109H178O51P2/c1-14-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)51-145-161(137,138)160-162(139,140)159-109-96(136)100(82(122)70(49-112)148-109)156-106-92(132)87(127)97(71(50-113)149-106)154-107-93(133)88(128)98(75(153-107)55-141-67(13)114)155-105-91(131)86(126)80(120)73(151-105)54-143-102-89(129)85(125)79(119)72(150-102)53-144-103-94(134)99(81(121)69(48-111)146-103)158-108-95(135)101(157-104-90(130)84(124)78(118)68(47-110)147-104)83(123)74(152-108)52-142-77(117)46-45-76(115)116/h14,26,28,30,32,34,36,38,40,42,44,68-75,78-113,118-136H,15-25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,115,116)(H,137,138)(H,139,140)/p-3/b56-14-,57-26-,58-28-,59-30-,60-32-,61-34-,62-36-,63-38-,64-40+,65-42+,66-44+/t68-,69-,70-,71-,72-,73-,74-,75-,78-,79-,80-,81-,82+,83-,84+,85+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106+,107+,108+,109-/m1/s1 C109H175O51P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23232 InChIKey HHGBWCNAAILKJM-HODUSJLRSA-K Marvin 26.1 7 2026-09-22 +CPD-23233 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C112H176O53P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23233 InChI InChI=1S/C112H180O53P2/c1-15-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)51-149-166(140,141)165-167(142,143)164-110-96(137)101(82(123)70(49-114)151-110)160-106-91(132)86(127)97(71(50-115)152-106)158-107-92(133)87(128)98(75(156-107)55-144-68(13)116)159-105-90(131)85(126)80(121)73(154-105)54-146-103-89(130)84(125)79(120)72(153-103)53-147-104-94(135)100(81(122)69(48-113)150-104)162-109-95(136)102(83(124)74(155-109)52-145-78(119)47-46-77(117)118)161-108-93(134)88(129)99-76(157-108)56-148-112(14,163-99)111(138)139/h15,27,29,31,33,35,37,39,41,43,45,69-76,79-110,113-115,120-137H,16-26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,117,118)(H,138,139)(H,140,141)(H,142,143)/p-4/b57-15-,58-27-,59-29-,60-31-,61-33-,62-35-,63-37-,64-39-,65-41+,66-43+,67-45+/t69-,70-,71-,72-,73-,74-,75-,76-,79-,80-,81-,82+,83-,84+,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101+,102+,103-,104-,105+,106+,107+,108+,109+,110-,112-/m1/s1 C112H176O53P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23233 InChIKey WDEUFLHLHNHGOX-BHAVIHRTSA-J Marvin 26.1 7 2026-09-22 +CPD-23236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23236 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23236 InChIKey CFLVYJJIZHNITM-NLXMLWGDSA-M Marvin 26.1 7 2026-09-22 +CPD-23237 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23237 InChI InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23237 InChIKey CREVIXFSUWYGRJ-IHMUCKAYSA-M Marvin 26.1 7 2026-09-22 +CPD-23238 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23238 InChI InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/p-1/t15-,18+,19-,20+,21+,23+,24-/m1/s1 C24H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23238 InChIKey WCFIGQHNBJXROP-IHMUCKAYSA-M Marvin 26.1 7 2026-09-22 +CPD-23240 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23240 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17?,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23240 InChIKey RPKLZQLYODPWTM-KBMWBBLPSA-M Marvin 26.1 7 2026-09-22 +CPD-23241 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23241 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23241 InChIKey RPKLZQLYODPWTM-NIRKWIOJSA-M Marvin 26.1 7 2026-09-22 +CPD-23242 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23242 InChI InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/p-1/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23242 InChIKey RPKLZQLYODPWTM-LVVAJZGHSA-M Marvin 26.1 7 2026-09-22 +CPD-23243 SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23243 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23243 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-I Marvin 26.1 7 2026-09-22 +CPD-23245 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23245 InChI InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20+,22+,23+,24-/m1/s1 C24H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23245 InChIKey CFLVYJJIZHNITM-HRZOSYEASA-M Marvin 26.1 7 2026-09-22 +CPD-23247 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23247 InChI InChI=1S/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-20,25H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 C24H37O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23247 InChIKey CVNYHSDFZXHMMJ-VPUMZWJWSA-M Marvin 26.1 7 2026-09-22 +CPD-23249 SMILE COC(=O)\C=C(\O)/C=C\C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23249 InChI InChI=1S/C7H8O5/c1-12-7(11)4-5(8)2-3-6(9)10/h2-4,8H,1H3,(H,9,10)/p-1/b3-2-,5-4+ C7H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23249 InChIKey SYMRBBQTIOFYRC-AWYLAFAOSA-M Marvin 26.1 7 2026-09-22 +CPD-23250 SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C25H31N4O25P5R5 -5 Marvin 26.1 7 2026-09-22 +CPD-23251 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C20H25N4O17P3R3 -3 Marvin 26.1 7 2026-09-22 +CPD-23253 SMILE CC(C)c1ccc(NC(=O)N(C)C)cc1 C12H18N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23253 InChI InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) C12H18N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23253 InChIKey PUIYMUZLKQOUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23254 SMILE COc1ccc(cc1Cl)[NH+]=C([O-])N(C)C C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23254 InChI InChI=1S/C10H13ClN2O2/c1-13(2)10(14)12-7-4-5-9(15-3)8(11)6-7/h4-6H,1-3H3,(H,12,14) C10H13ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23254 InChIKey DSRNRYQBBJQVCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23255 SMILE CN(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23255 InChI InChI=1S/C9H11ClN2O/c1-12(2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23255 InChIKey BMLIZLVNXIYGCK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23256 SMILE CN(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C10H13ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23256 InChI InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) C10H13ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23256 InChIKey JXCGFZXSOMJFOA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23257 SMILE CN(C)C([O-])=[NH+]c1cccc(c1)C(F)(F)F C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23257 InChI InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16) C10H11F3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23257 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23258 SMILE CN(C)C([O-])=[NH+]c1ccccc1 C9H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23258 InChI InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) C9H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23258 InChIKey XXOYNJXVWVNOOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23259 SMILE CON(C)C([O-])=[NH+]c1ccc(Br)c(Cl)c1 C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23259 InChI InChI=1S/C9H10BrClN2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) C9H10BrClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23259 InChIKey NLYNUTMZTCLNOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23260 SMILE CON(C)C(=O)Nc1ccc(Br)cc1 C9H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23260 InChI InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23260 InChIKey WLFDQEVORAMCIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23261 SMILE CON(C)C(=O)Nc1ccc(Cl)cc1 C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23261 InChI InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23261 InChIKey LKJPSUCKSLORMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23263 SMILE CON(C)C(=O)Nc1ccc([*])c([*])c1 C9H10N2O2R2 0 Marvin 26.1 7 2026-09-22 +CPD-23264 SMILE Nc1ccc([*])c([*])c1 C6H5NR2 0 Marvin 26.1 7 2026-09-22 +CPD-23265 SMILE C[NH+]=C(O)Nc1ccc(cc1)C(C)C C11H17N2O 1 Marvin 26.1 7 2026-09-22 +CPD-23265 InChI InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)/p+1 C11H17N2O 1 Marvin 26.1 7 2026-09-22 +CPD-23265 InChIKey DOULWWSSZVEPIN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-23266 SMILE CC(C)c1ccc(NC([O-])=[NH2+])cc1 C10H14N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23266 InChI InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13) C10H14N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23266 InChIKey ABBKOIZWGCVCKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23267 SMILE CC(C)c1ccc(N)cc1 C9H13N 0 Marvin 26.1 7 2026-09-22 +CPD-23267 InChI InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 C9H13N 0 Marvin 26.1 7 2026-09-22 +CPD-23267 InChIKey LRTFPLFDLJYEKT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23268 SMILE CC(C)c1ccc(O)c(O)c1 C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-23268 InChI InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h3-6,10-11H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-23268 InChIKey WYVMDJWLFVQZAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23269 SMILE CCC(C)([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-23269 InChI InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-23269 InChIKey GCHPUFAZSONQIV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23270 SMILE Oc1cccc(C=O)c1O C7H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-23270 InChI InChI=1S/C7H6O3/c8-4-5-2-1-3-6(9)7(5)10/h1-4,9-10H C7H6O3 0 Marvin 26.1 7 2026-09-22 +CPD-23270 InChIKey IXWOUPGDGMCKGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23271 SMILE COc1cccc(C([O-])=O)c1O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23271 InChI InChI=1S/C8H8O4/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23271 InChIKey AUZQQIPZESHNMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23272 SMILE O\C(C([O-])=O)=C(\C=O)/C=C/C=O C7H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23272 InChI InChI=1S/C7H6O5/c8-3-1-2-5(4-9)6(10)7(11)12/h1-4,10H,(H,11,12)/p-1/b2-1+,6-5+ C7H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23272 InChIKey WODOYSBWWMAUQD-DJKAJFNQSA-M Marvin 26.1 7 2026-09-22 +CPD-23273 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O C21H24NO5 1 Marvin 26.1 7 2026-09-22 +CPD-23273 InChI InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/p+1/t14-,15+,17-,20-,21-/m0/s1 C21H24NO5 1 Marvin 26.1 7 2026-09-22 +CPD-23273 InChIKey GVGLGOZIDCSQPN-PVHGPHFFSA-O Marvin 26.1 7 2026-09-22 +CPD-23274 SMILE C[NH+]=C([O-])Nc1ccc(C)c(Cl)c1 C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23274 InChI InChI=1S/C9H11ClN2O/c1-6-3-4-7(5-8(6)10)12-9(13)11-2/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23274 InChIKey GUMFWXBSFOHZDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23275 SMILE COc1ccc(NC([O-])=[NH+]C)cc1Cl C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23275 InChI InChI=1S/C9H11ClN2O2/c1-11-9(13)12-6-3-4-8(14-2)7(10)5-6/h3-5H,1-2H3,(H2,11,12,13) C9H11ClN2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23275 InChIKey YWHRNWZTCCNWSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23276 SMILE C[NH+]=C([O-])Nc1ccc(Cl)cc1 C8H9ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23276 InChI InChI=1S/C8H9ClN2O/c1-10-8(12)11-7-4-2-6(9)3-5-7/h2-5H,1H3,(H2,10,11,12) C8H9ClN2O 0 Marvin 26.1 7 2026-09-22 +CPD-23276 InChIKey XOXCBXRQHPLFNA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23277 SMILE C[NH+]=C([O-])Nc1ccc(Cl)c(Cl)c1 C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23277 InChI InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13) C8H8Cl2N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23277 InChIKey IDQHRQQSSQDLTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23278 SMILE C[NH+]=C([O-])Nc1cccc(c1)C(F)(F)F C9H9F3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23278 InChI InChI=1S/C9H9F3N2O/c1-13-8(15)14-7-4-2-3-6(5-7)9(10,11)12/h2-5H,1H3,(H2,13,14,15) C9H9F3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23278 InChIKey SPOVEJAPXRPMBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23279 SMILE C[NH+]=C([O-])Nc1ccccc1 C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23279 InChI InChI=1S/C8H10N2O/c1-9-8(11)10-7-5-3-2-4-6-7/h2-6H,1H3,(H2,9,10,11) C8H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-23279 InChIKey SQBHGDSDVWCPHN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23280 SMILE Cc1ccc(N)cc1Cl C7H8ClN 0 Marvin 26.1 7 2026-09-22 +CPD-23280 InChI InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3 C7H8ClN 0 Marvin 26.1 7 2026-09-22 +CPD-23280 InChIKey RQKFYFNZSHWXAW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23281 SMILE Nc1cccc(c1)C(F)(F)F C7H6F3N 0 Marvin 26.1 7 2026-09-22 +CPD-23281 InChI InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2 C7H6F3N 0 Marvin 26.1 7 2026-09-22 +CPD-23281 InChIKey VIUDTWATMPPKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23283 SMILE COc1ccc(N)cc1Cl C7H8ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-23283 InChI InChI=1S/C7H8ClNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3 C7H8ClNO 0 Marvin 26.1 7 2026-09-22 +CPD-23283 InChIKey XQVCBOLNTSUFGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23285 SMILE Nc1ccc(Cl)cc1 C6H6ClN 0 Marvin 26.1 7 2026-09-22 +CPD-23285 InChI InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6ClN 0 Marvin 26.1 7 2026-09-22 +CPD-23285 InChIKey QSNSCYSYFYORTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23286 SMILE Nc1ccc(Br)c(Cl)c1 C6H5BrClN 0 Marvin 26.1 7 2026-09-22 +CPD-23286 InChI InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 C6H5BrClN 0 Marvin 26.1 7 2026-09-22 +CPD-23286 InChIKey QLYHPNUFNZJXOQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23287 SMILE Nc1ccc(Br)cc1 C6H6BrN 0 Marvin 26.1 7 2026-09-22 +CPD-23287 InChI InChI=1S/C6H6BrN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2 C6H6BrN 0 Marvin 26.1 7 2026-09-22 +CPD-23287 InChIKey WDFQBORIUYODSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23288 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@H](O)C1=O C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23288 InChI InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,9-,10-,11-,12-,13-,14-/m1/s1 C15H20N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23288 InChIKey PUBYMNIINUUJLL-JLRFRXRNSA-K Marvin 26.1 7 2026-09-22 +CPD-23289 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)[C@H](O)[C@H]1O C15H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23289 InChI InChI=1S/C15H25N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-,14-/m1/s1 C15H22N3O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23289 InChIKey RBSGALFMWNEUMX-SAINOKEESA-K Marvin 26.1 7 2026-09-22 +CPD-23290 SMILE C[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-23290 InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4-,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-23290 InChIKey SHZGCJCMOBCMKK-CBPJZXOFSA-N Marvin 26.1 7 2026-09-22 +CPD-23296 SMILE CC(C)c1cc2CC[C@H]3C(C)(C)CCC[C@]3(CO)c2cc1O C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-23296 InChI InChI=1S/C20H30O2/c1-13(2)15-10-14-6-7-18-19(3,4)8-5-9-20(18,12-21)16(14)11-17(15)22/h10-11,13,18,21-22H,5-9,12H2,1-4H3/t18-,20-/m0/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-23296 InChIKey NKGGFTFDYGTUSL-ICSRJNTNSA-N Marvin 26.1 7 2026-09-22 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2026-09-22 +CPD-23299 InChIKey YPWYNONCSGZEQQ-ICSRJNTNSA-N Marvin 26.1 7 2026-09-22 +CPD-233 SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=O C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-233 InChI InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1 C6H15N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-233 InChIKey QKEWQOJCHPFEAF-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +CPD-23300 SMILE C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]11CC[C@H](C)C[NH2+]1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-23300 InChI InChI=1S/C27H41NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,20-24,28H,6-15H2,1-4H3/p+1/t16-,17-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD-23300 InChIKey ORMODAWSCPCRNN-HMLYJFOKSA-O Marvin 26.1 7 2026-09-22 +CPD-23301 SMILE CCCCCCCCCCC([O-])=O C11H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23301 InChI InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)/p-1 C11H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23301 InChIKey ZDPHROOEEOARMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23302 SMILE [O-]C(=O)CCCCCCCCC=C C11H19O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23302 InChI InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)/p-1 C11H19O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23302 InChIKey FRPZMMHWLSIFAZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23303 SMILE [O-]C(=O)CCCCCCCC#C C10H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23303 InChI InChI=1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h1H,3-9H2,(H,11,12)/p-1 C10H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23303 InChIKey KHOZXYSECXUORA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23304 SMILE CNC1=C(Cl)C(=O)N(N=C1)c1cccc(c1)C(F)(F)F C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-22 +CPD-23304 InChI InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3 C12H9ClF3N3O 0 Marvin 26.1 7 2026-09-22 +CPD-23304 InChIKey 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InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(30)36-19-11-25(35,24(33)34)12-20(23(19)32)37-22(31)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-29,32,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-23313 InChIKey KRZBCHWVBQOTNZ-PSEXTPKNSA-M Marvin 26.1 7 2026-09-22 +CPD-23314 SMILE C[C@@H](O)[C@@H]1N=C([O-])[C@@H]([NH3+])C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C1=O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C35H48N8O16 -4 Marvin 26.1 7 2026-09-22 +CPD-23314 InChI InChI=1S/C35H52N8O16/c1-12-10-43-25(26(12)50)33(57)41-31(55)20(48)8-17(36)29(53)38-22(13(2)44)34(58)42-11-16(46)7-18(42)30(54)40-24(28(52)27(51)14-3-5-15(45)6-4-14)32(56)39-23(35(43)59)19(47)9-21(37)49/h3-6,12-13,16-20,22-28,31,44-48,50-52,55H,7-11,36H2,1-2H3,(H2,37,49)(H,38,53)(H,39,56)(H,40,54)(H,41,57)/p-4/t12-,13+,16+,17-,18-,19+,20+,22-,23-,24-,25-,26-,27-,28-,31+/m0/s1 C35H48N8O16 -4 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C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-23331 InChI InChI=1S/C27H44O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h17-18,21-24,29H,6-16H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 C27H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-23331 InChIKey APRTUYUNMHTWBF-REEZCCHISA-N Marvin 26.1 7 2026-09-22 +CPD-23332 SMILE CC[NH+](CCO)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3O 2 Marvin 26.1 7 2026-09-22 +CPD-23332 InChI InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/p+2 C18H28ClN3O 2 Marvin 26.1 7 2026-09-22 +CPD-23332 InChIKey XXSMGPRMXLTPCZ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-23333 SMILE CC[NH+](CC)CCCC(C)Nc1cc[nH+]c2cc(Cl)ccc12 C18H28ClN3 2 Marvin 26.1 7 2026-09-22 +CPD-23333 InChI 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InChIKey LCXSEVFWDVGICR-YRNVUSSQSA-Q Marvin 26.1 7 2026-09-22 +CPD-23336 SMILE [NH3+]CCCC=[NH2+] C4H12N2 2 Marvin 26.1 7 2026-09-22 +CPD-23336 InChI InChI=1S/C4H10N2/c5-3-1-2-4-6/h3,5H,1-2,4,6H2/p+2 C4H12N2 2 Marvin 26.1 7 2026-09-22 +CPD-23336 InChIKey KKGJQGHGLGXNII-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-23338 SMILE [NH3+]CCCCC[NH2+]CCCC[NH3+] C9H26N3 3 Marvin 26.1 7 2026-09-22 +CPD-23338 InChI InChI=1S/C9H23N3/c10-6-2-1-4-8-12-9-5-3-7-11/h12H,1-11H2/p+3 C9H26N3 3 Marvin 26.1 7 2026-09-22 +CPD-23338 InChIKey XHRDTOGCOTXOLX-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD-23339 SMILE C[SeH] CH4Se 0 Marvin 26.1 7 2026-09-22 +CPD-23339 InChI InChI=1S/CH4Se/c1-2/h2H,1H3 CH4Se 0 Marvin 26.1 7 2026-09-22 +CPD-23339 InChIKey APKHDKJWSHYLEU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23340 SMILE CC(C)\C=C\CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23340 InChI InChI=1S/C31H52N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h7,9,17-20,24-26,30,41-42H,5-6,8,10-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-7+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23340 InChIKey JGNCYWQFXLYWMO-RSERDAIDSA-I Marvin 26.1 7 2026-09-22 +CPD-23341 SMILE CC(C)\C=C\CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23341 InChI InChI=1S/C29H48N7O17P3S/c1-17(2)7-5-6-8-20(38)57-12-11-31-19(37)9-10-32-27(41)24(40)29(3,4)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h5,7,15-18,22-24,28,39-40H,6,8-14H2,1-4H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b7-5+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23341 InChIKey MHWRZCDPNHYTGC-GAYVYFSJSA-I Marvin 26.1 7 2026-09-22 +CPD-23342 SMILE CC(C)CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23342 InChI InChI=1S/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23342 InChIKey VLQMJDKLPNKZNA-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-23343 SMILE CC(C)CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23343 InChI InChI=1S/C31H54N7O17P3S/c1-19(2)9-7-5-6-8-10-22(40)59-14-13-33-21(39)11-12-34-29(43)26(42)31(3,4)16-52-58(49,50)55-57(47,48)51-15-20-25(54-56(44,45)46)24(41)30(53-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,41-42H,5-16H2,1-4H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23343 InChIKey IZGKEGDLGPLGRX-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD-23344 SMILE CC(C)\C=C\CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23344 InChI InChI=1S/C32H54N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h8,10,18-21,25-27,31,42-43H,5-7,9,11-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/b10-8+/t21-,25-,26-,27+,31-/m1/s1 C32H49N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23344 InChIKey OSLQCFMOHZAQEJ-LFGUNSOXSA-I Marvin 26.1 7 2026-09-22 +CPD-23345 SMILE CC(C)CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23345 InChI InChI=1S/C32H56N7O17P3S/c1-20(2)10-8-6-5-7-9-11-23(41)60-15-14-34-22(40)12-13-35-30(44)27(43)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-26(55-57(45,46)47)25(42)31(54-21)39-19-38-24-28(33)36-18-37-29(24)39/h18-21,25-27,31,42-43H,5-17H2,1-4H3,(H,34,40)(H,35,44)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/p-5/t21-,25-,26-,27+,31-/m1/s1 C32H51N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23345 InChIKey RCXPSWVRHIYDCZ-GRBGHKMPSA-I Marvin 26.1 7 2026-09-22 +CPD-23346 SMILE CC(C)=CCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23346 InChI InChI=1S/C30H50N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h8,16-17,19,23-25,29,40-41H,5-7,9-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23346 InChIKey OEEXPIXPSVXHBQ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-23347 SMILE Cc1c(C)c(O)c(C)c(C)c1O C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-23347 InChI InChI=1S/C10H14O2/c1-5-6(2)10(12)8(4)7(3)9(5)11/h11-12H,1-4H3 C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-23347 InChIKey SUNVJLYYDZCIIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23348 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O C18H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23348 InChI InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 C18H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23348 InChIKey NPAGDVCDWIYMMC-IZPLOLCNSA-N Marvin 26.1 7 2026-09-22 +CPD-23354 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CCC2=O C19H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23354 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23354 InChIKey WJIQCDPCDVWDDE-WZNAKSSCSA-N Marvin 26.1 7 2026-09-22 +CPD-23355 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23355 InChI InChI=1S/C19H28O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-15,17,22H,3-10H2,1-2H3/t11-,13-,14-,15-,17?,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23355 InChIKey YCZHNKMIZDECIP-LQSVDBQCSA-N Marvin 26.1 7 2026-09-22 +CPD-23356 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CCC2=O C19H25O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23356 InChI InChI=1S/C19H25O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-15H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,18-,19-/m0/s1 C19H25O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23356 InChIKey WEZXKCPGJDARRH-HYCFJWNYSA-N Marvin 26.1 7 2026-09-22 +CPD-23357 SMILE CC(=O)[C@@]1(C)[C@H](CC([O-])=O)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23357 InChI InChI=1S/C19H28O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-15H,4-10H2,1-3H3,(H,22,23)/p-1/t12-,13-,14-,15-,18-,19-/m0/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23357 InChIKey QBDTXWLRXBEJMR-VRBUCKFRSA-M Marvin 26.1 7 2026-09-22 +CPD-23360 SMILE C[C@H](CCC=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C24H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-23360 InChI InChI=1S/C24H36O2/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h14-16,19-22H,4-13H2,1-3H3/t16-,19+,20-,21+,22+,23+,24-/m1/s1 C24H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-23360 InChIKey JETBVCIUWRCOJK-SVYVOUITSA-N Marvin 26.1 7 2026-09-22 +CPD-23362 SMILE C[C@H](C=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-23362 InChI InChI=1S/C22H32O2/c1-14(13-23)18-6-7-19-17-5-4-15-12-16(24)8-10-21(15,2)20(17)9-11-22(18,19)3/h12-14,17-20H,4-11H2,1-3H3/t14-,17+,18-,19+,20+,21+,22-/m1/s1 C22H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-23362 InChIKey XVPJEGGIGJLDQK-HOFZUOGSSA-N Marvin 26.1 7 2026-09-22 +CPD-23365 SMILE CC(=O)[C@@]1(C)[C@H](CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23365 InChI InChI=1S/C40H62N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h19-20,22-26,31-33,37,52-53H,6-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/t22-,23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H57N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23365 InChIKey PCTMZJNILWRYCO-NJXRCVNLSA-I Marvin 26.1 7 2026-09-22 +CPD-23366 SMILE CC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]2CCC1=O C17H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-23366 InChI InChI=1S/C17H24O3/c1-10(18)17(3)13-8-9-16(2)12(5-7-14(16)19)11(13)4-6-15(17)20/h11-13H,4-9H2,1-3H3/t11-,12-,13-,16-,17+/m0/s1 C17H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-23366 InChIKey WIOVEHPISVHLSU-UCQBOQSVSA-N Marvin 26.1 7 2026-09-22 +CPD-23371 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23371 InChI InChI=1S/C22H32O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h10,12,15-19,24H,4-9,11H2,1-3H3,(H,25,26)/p-1/t12-,15-,16+,17-,18-,19-,21-,22+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23371 InChIKey LPPDMVSNHAZMRI-CAGQNJOQSA-M Marvin 26.1 7 2026-09-22 +CPD-23372 SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23372 InChI InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H26O2 0 Marvin 26.1 7 2026-09-22 +CPD-23372 InChIKey RSIHSRDYCUFFLA-DYKIIFRCSA-N Marvin 26.1 7 2026-09-22 +CPD-23373 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-23373 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-23373 InChIKey OKJCFMUGMSVJBG-ABEVXSGRSA-N Marvin 26.1 7 2026-09-22 +CPD-23374 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC(O)[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23374 InChI InChI=1S/C19H30O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17?,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23374 InChIKey MFLXKQKZFDLMMZ-KBLLDUHYSA-N Marvin 26.1 7 2026-09-22 +CPD-23375 SMILE C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)[CH-]C(=O)[C@]34C)[C@@H]1CC[C@@H]2O C19H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23375 InChI InChI=1S/C19H27O3/c1-18-8-7-15-13(14(18)5-6-16(18)21)4-3-11-9-12(20)10-17(22)19(11,15)2/h10-11,13-16,21H,3-9H2,1-2H3/q-1/t11-,13-,14-,15-,16-,18-,19-/m0/s1 C19H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23375 InChIKey GPTTUKBLLAYCOS-DOXLZLGISA-N Marvin 26.1 7 2026-09-22 +CPD-23376 SMILE CC(=O)[C@@]1(C)[C@H](CC([O-])=O)CC[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]12 C19H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23376 InChI InChI=1S/C19H30O4/c1-11(20)19(3)12(10-17(22)23)4-5-13-14-6-7-16(21)18(14,2)9-8-15(13)19/h12-16,21H,4-10H2,1-3H3,(H,22,23)/p-1/t12-,13-,14-,15-,16-,18-,19-/m0/s1 C19H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23376 InChIKey UVMGMKYQPLCEGR-LUJOEAJASA-M Marvin 26.1 7 2026-09-22 +CPD-23377 SMILE CC(=O)[C@]1(C)[C@H]2CC[C@@]3(C)[C@@H](CCC3=O)[C@@H]2CC\C1=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23377 InChI InChI=1S/C40H60N7O19P3S/c1-21(48)40(5)22(6-7-23-24-8-9-27(49)39(24,4)12-10-25(23)40)16-29(51)70-15-14-42-28(50)11-13-43-36(54)33(53)38(2,3)18-63-69(60,61)66-68(58,59)62-17-26-32(65-67(55,56)57)31(52)37(64-26)47-20-46-30-34(41)44-19-45-35(30)47/h16,19-20,23-26,31-33,37,52-53H,6-15,17-18H2,1-5H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-5/b22-16+/t23-,24-,25-,26+,31+,32+,33-,37+,39-,40-/m0/s1 C40H55N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23377 InChIKey JEVUZBVWQPJEKV-WBOGHJMISA-I Marvin 26.1 7 2026-09-22 +CPD-23378 SMILE CC(=O)[C@@]1(C)C(CC[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)C(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23378 InChI InChI=1S/C40H62N7O20P3S/c1-20(48)40(5)23-10-12-39(4)22(8-9-26(39)49)21(23)6-7-24(40)29(51)37(55)71-15-14-42-27(50)11-13-43-35(54)32(53)38(2,3)17-64-70(61,62)67-69(59,60)63-16-25-31(66-68(56,57)58)30(52)36(65-25)47-19-46-28-33(41)44-18-45-34(28)47/h18-19,21-25,29-32,36,51-53H,6-17H2,1-5H3,(H,42,50)(H,43,54)(H,59,60)(H,61,62)(H2,41,44,45)(H2,56,57,58)/p-5/t21-,22-,23-,24?,25+,29?,30+,31+,32-,36+,39-,40+/m0/s1 C40H57N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23378 InChIKey BPYFUNKRAYHQFK-OBAXRNQNSA-I Marvin 26.1 7 2026-09-22 +CPD-23380 SMILE COc1cc(ccc1Br)C(\Br)=C\C=C\C=C\C=C\C=C\C=C\C=C\C=C\C(=O)OCC(C)C C28H30Br2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23380 InChI InChI=1S/C28H30Br2O3/c1-23(2)22-33-28(31)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25(29)24-19-20-26(30)27(21-24)32-3/h4-21,23H,22H2,1-3H3/b6-4+,7-5+,10-8+,11-9+,14-12+,15-13+,18-16+,25-17- C28H30Br2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23380 InChIKey BYOONNMUFDGRQH-FKBBIVLOSA-N Marvin 26.1 7 2026-09-22 +CPD-23381 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1 C46H70O 0 Marvin 26.1 7 2026-09-22 +CPD-23381 InChI InChI=1S/C46H70O/c1-37(2)18-10-19-38(3)20-11-21-39(4)22-12-23-40(5)24-13-25-41(6)26-14-27-42(7)28-15-29-43(8)30-16-31-44(9)34-35-45-32-17-33-46(47)36-45/h17-18,20,22,24,26,28,30,32-34,36,47H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b38-20+,39-22+,40-24+,41-26+,42-28+,43-30+,44-34+ C46H70O 0 Marvin 26.1 7 2026-09-22 +CPD-23381 InChIKey IYCNHKIQMXOZFW-SFNFPGODSA-N Marvin 26.1 7 2026-09-22 +CPD-23382 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)C C69H112N13O12 -3 Marvin 26.1 7 2026-09-22 +CPD-23382 InChI InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/p-3/t43?,44?,45?,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 C69H112N13O12 -3 Marvin 26.1 7 2026-09-22 +CPD-23382 InChIKey RPRXGEAIZUOLRT-DVFCVIECSA-K Marvin 26.1 7 2026-09-22 +CPD-23383 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23383 InChI InChI=1S/C76H125N13O19/c1-29-43(11)55-66(98)84(24)58(42(9)10)69(101)85(25)57(41(7)8)67(99)80(20)37-51(91)82(22)61(75(18,19)105)71(103)87(27)60(45(13)46(14)107-53(93)36-74(16,17)104)70(102)88(28)72(108-47(15)90)63(95)78-54(39(3)4)65(97)86(26)59(44(12)30-2)68(100)81(21)38-52(92)89-50(64(96)83(23)56(40(5)6)62(94)79-55)35-76(106)48-33-31-32-34-49(48)77-73(76)89/h31-34,39-46,50,54-61,72-73,77,104-106H,29-30,35-38H2,1-28H3,(H,78,95)(H,79,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23383 InChIKey NYCXYCGYQNIQSJ-RZJQMYDLSA-L Marvin 26.1 7 2026-09-22 +CPD-23384 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O18 -2 Marvin 26.1 7 2026-09-22 +CPD-23384 InChI InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O18 -2 Marvin 26.1 7 2026-09-22 +CPD-23384 InChIKey LZXREDXOPNVYFH-GOMMDJMASA-L Marvin 26.1 7 2026-09-22 +CPD-23385 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C74H121N13O18 -2 Marvin 26.1 7 2026-09-22 +CPD-23385 InChI InChI=1S/C74H123N13O18/c1-28-42(11)53-64(95)82(23)56(41(9)10)67(98)83(24)55(40(7)8)65(96)78(19)36-49(88)80(21)59(73(17,18)103)69(100)85(26)58(44(13)45(14)105-51(90)35-72(15,16)102)68(99)86(27)70(101)61(92)76-52(38(3)4)63(94)84(25)57(43(12)29-2)66(97)79(20)37-50(89)87-48(62(93)81(22)54(39(5)6)60(91)77-53)34-74(104)46-32-30-31-33-47(46)75-71(74)87/h30-33,38-45,48,52-59,70-71,75,101-104H,28-29,34-37H2,1-27H3,(H,76,92)(H,77,91)/p-2/t42?,43?,44?,45?,48-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,74+/m0/s1 C74H121N13O18 -2 Marvin 26.1 7 2026-09-22 +CPD-23385 InChIKey OXFJMJABEYYCPG-CLHGPZENSA-L Marvin 26.1 7 2026-09-22 +CPD-23386 SMILE CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C90H146N20O25RS -1 Marvin 26.1 7 2026-09-22 +CPD-23387 SMILE CSCC[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CO)C(C)C)C([O-])=N[C@@H](CO)C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H38N6O12S -6 Marvin 26.1 7 2026-09-22 +CPD-23387 InChI InChI=1S/C25H44N6O12S/c1-11(2)18(30-20(37)13(26)9-32)23(40)27-14(7-8-44-4)21(38)29-16(10-33)22(39)31-19(12(3)34)24(41)28-15(25(42)43)5-6-17(35)36/h11-16,18-19,32-34H,5-10,26H2,1-4H3,(H,27,40)(H,28,41)(H,29,38)(H,30,37)(H,31,39)(H,35,36)(H,42,43)/p-6/t12-,13+,14+,15+,16+,18+,19+/m1/s1 C25H38N6O12S -6 Marvin 26.1 7 2026-09-22 +CPD-23387 InChIKey ILNDIIHCJINFGN-XRJZGPCZSA-H Marvin 26.1 7 2026-09-22 +CPD-23388 SMILE CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[NH+]1[*])C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C99H164N20O25RS -1 Marvin 26.1 7 2026-09-22 +CPD-23389 SMILE [O-]C(=O)[C@@H]1CCC[NH+]1[*] C5H8NO2R 0 Marvin 26.1 7 2026-09-22 +CPD-23390 SMILE O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-23390 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-23390 InChIKey YDDUMTOHNYZQPO-RVXRWRFUSA-M Marvin 26.1 7 2026-09-22 +CPD-23391 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(Nc4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O14 -2 Marvin 26.1 7 2026-09-22 +CPD-23391 InChI InChI=1S/C69H115N13O14/c1-26-41(12)51-61(89)78(22)54(40(10)11)65(93)79(23)53(39(8)9)62(90)74(18)35-48(84)76(20)57(68(15,16)95)66(94)81(25)56(43(14)28-3)63(91)73(17)34-47(83)71-50(37(4)5)60(88)80(24)55(42(13)27-2)64(92)75(19)36-49(85)82-46(59(87)77(21)52(38(6)7)58(86)72-51)33-69(96)44-31-29-30-32-45(44)70-67(69)82/h29-32,37-43,46,50-57,67,70,95-96H,26-28,33-36H2,1-25H3,(H,71,83)(H,72,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O14 -2 Marvin 26.1 7 2026-09-22 +CPD-23391 InChIKey IZJJAEGPQRDFCN-KTZFZSGQSA-L Marvin 26.1 7 2026-09-22 +CPD-23392 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O15 -2 Marvin 26.1 7 2026-09-22 +CPD-23392 InChI InChI=1S/C69H115N13O15/c1-26-41(12)51-61(89)77(22)54(40(10)11)65(93)78(23)53(39(8)9)62(90)73(18)35-48(84)75(20)57(68(15,16)95)66(94)80(25)56(43(14)28-3)63(91)72(17)34-47(83)70-50(37(4)5)60(88)79(24)55(42(13)27-2)64(92)74(19)36-49(85)81-46(59(87)76(21)52(38(6)7)58(86)71-51)33-69(96)44-31-29-30-32-45(44)82(97)67(69)81/h29-32,37-43,46,50-57,67,95-97H,26-28,33-36H2,1-25H3,(H,70,83)(H,71,86)/p-2/t41?,42?,43?,46-,50-,51-,52-,53-,54-,55-,56-,57+,67?,69+/m0/s1 C69H113N13O15 -2 Marvin 26.1 7 2026-09-22 +CPD-23392 InChIKey RQWKIZBDXZCZFW-KTZFZSGQSA-L Marvin 26.1 7 2026-09-22 +CPD-23393 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])C(O)N(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C69H113N13O16 -2 Marvin 26.1 7 2026-09-22 +CPD-23393 InChI InChI=1S/C69H115N13O16/c1-26-40(12)49-60(89)76(21)52(39(10)11)63(92)77(22)51(38(8)9)61(90)72(17)34-46(83)74(19)55(68(15,16)96)65(94)79(24)54(42(14)28-3)64(93)80(25)66(95)57(86)70-48(36(4)5)59(88)78(23)53(41(13)27-2)62(91)73(18)35-47(84)81-45(58(87)75(20)50(37(6)7)56(85)71-49)33-69(97)43-31-29-30-32-44(43)82(98)67(69)81/h29-32,36-42,45,48-55,66-67,95-98H,26-28,33-35H2,1-25H3,(H,70,86)(H,71,85)/p-2/t40?,41?,42?,45-,48-,49-,50-,51-,52-,53-,54-,55+,66?,67?,69+/m0/s1 C69H113N13O16 -2 Marvin 26.1 7 2026-09-22 +CPD-23393 InChIKey FFNWIMXGQKPQQF-PMHHROIQSA-L Marvin 26.1 7 2026-09-22 +CPD-23394 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(C)=O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C73H117N13O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23394 InChI InChI=1S/C73H119N13O19/c1-28-41(11)53-64(95)80(23)56(40(9)10)67(98)81(24)55(39(7)8)65(96)76(19)35-50(89)78(21)59(72(17,18)101)69(100)83(26)58(43(13)44(14)104-45(15)87)68(99)84(27)70(105-46(16)88)61(92)74-52(37(3)4)63(94)82(25)57(42(12)29-2)66(97)77(20)36-51(90)85-49(62(93)79(22)54(38(5)6)60(91)75-53)34-73(102)47-32-30-31-33-48(47)86(103)71(73)85/h30-33,37-44,49,52-59,70-71,101-103H,28-29,34-36H2,1-27H3,(H,74,92)(H,75,91)/p-2/t41?,42?,43?,44?,49-,52-,53-,54-,55-,56-,57-,58-,59+,70+,71?,73+/m0/s1 C73H117N13O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23394 InChIKey CHMDQEABSSULKV-GOMMDJMASA-L Marvin 26.1 7 2026-09-22 +CPD-23395 SMILE O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O C25H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-23395 InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/p-1/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 C25H23O12 -1 Marvin 26.1 7 2026-09-22 +CPD-23395 InChIKey UFCLZKMFXSILNL-RVXRWRFUSA-M Marvin 26.1 7 2026-09-22 +CPD-23396 SMILE CCC(C)[C@@H]1N=C([O-])[C@H](C(C)C)N(C)C(=O)[C@@H]2C[C@]3(O)C(N(O)c4ccccc34)N2C(=O)CN(C)C(=O)[C@H](C(C)CC)N(C)C(=O)[C@@H](N=C([O-])[C@@H](OC(C)=O)N(C)C(=O)[C@H](C(C)C(C)OC(=O)CC(C)(C)O)N(C)C(=O)[C@@H](N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)(C)O)C(C)C C76H123N13O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23396 InChI InChI=1S/C76H125N13O20/c1-29-43(11)55-66(98)83(24)58(42(9)10)69(101)84(25)57(41(7)8)67(99)79(20)37-51(91)81(22)61(75(18,19)105)71(103)86(27)60(45(13)46(14)108-53(93)36-74(16,17)104)70(102)87(28)72(109-47(15)90)63(95)77-54(39(3)4)65(97)85(26)59(44(12)30-2)68(100)80(21)38-52(92)88-50(64(96)82(23)56(40(5)6)62(94)78-55)35-76(106)48-33-31-32-34-49(48)89(107)73(76)88/h31-34,39-46,50,54-61,72-73,104-107H,29-30,35-38H2,1-28H3,(H,77,95)(H,78,94)/p-2/t43?,44?,45?,46?,50-,54-,55-,56-,57-,58-,59-,60-,61+,72+,73?,76+/m0/s1 C76H123N13O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23396 InChIKey FSRBKEPDLRLHRX-RZJQMYDLSA-L Marvin 26.1 7 2026-09-22 +CPD-23398 SMILE C1C2CC3CC1CC(C2)C3 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-23398 InChI InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2 C10H16 0 Marvin 26.1 7 2026-09-22 +CPD-23398 InChIKey ORILYTVJVMAKLC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23399 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23399 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23399 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-234 SMILE Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-] C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-234 InChI InChI=1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2 C8H5NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-234 InChIKey LVJJEIJOKPHQOU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-23400 SMILE Oc1nc([O-])c2nc3ccccc3nc2n1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23400 InChI InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)/p-1 C10H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23400 InChIKey HAUGRYOERYOXHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23403 SMILE [NH3+]CCCS C3H10NS 1 Marvin 26.1 7 2026-09-22 +CPD-23403 InChI InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2/p+1 C3H10NS 1 Marvin 26.1 7 2026-09-22 +CPD-23403 InChIKey IYGAMTQMILRCCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-23404 SMILE Oc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1 C16H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-23404 InChI InChI=1S/C16H13NO5/c18-11-4-1-10(2-5-11)3-8-15(20)17-14-7-6-12(19)9-13(14)16(21)22/h1-9,18-19H,(H,17,20)(H,21,22)/p-1/b8-3+ C16H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-23404 InChIKey QGUMNWHANDITDB-FPYGCLRLSA-M Marvin 26.1 7 2026-09-22 +CPD-23405 SMILE COc1ccc(\C=C\C(\[O-])=[NH+]\c2ccc(O)cc2C([O-])=O)cc1O C17H14NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-23405 InChI InChI=1S/C17H15NO6/c1-24-15-6-2-10(8-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/p-1/b7-3+ C17H14NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-23405 InChIKey WCPUQYOMFPRURI-XVNBXDOJSA-M Marvin 26.1 7 2026-09-22 +CPD-23406 SMILE Oc1ccc(\[NH+]=C(/[O-])\C=C\c2ccc(O)c(O)c2)c(c1)C([O-])=O C16H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-23406 InChI InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/p-1/b6-2+ C16H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-23406 InChIKey IDUUXROOZBOOPH-QHHAFSJGSA-M Marvin 26.1 7 2026-09-22 +CPD-23407 SMILE Nc1ccc(O)cc1C([O-])=O C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-23407 InChI InChI=1S/C7H7NO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1 C7H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-23407 InChIKey HYNQTSZBTIOFKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23408 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H60O7 0 Marvin 26.1 7 2026-09-22 +CPD-23408 InChI InChI=1S/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32+,34+,35-,36-/m1/s1 C36H60O7 0 Marvin 26.1 7 2026-09-22 +CPD-23408 InChIKey PHLXREOMFNVWOH-YAGNRYSRSA-N Marvin 26.1 7 2026-09-22 +CPD-23409 SMILE CC(C)=CC\C=C(\C)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H60O8 0 Marvin 26.1 7 2026-09-22 +CPD-23409 InChI InChI=1S/C36H60O8/c1-19(2)10-9-11-20(3)21-12-15-35(7)27(21)22(38)16-25-34(6)14-13-26(39)33(4,5)31(34)23(17-36(25,35)8)43-32-30(42)29(41)28(40)24(18-37)44-32/h10-11,21-32,37-42H,9,12-18H2,1-8H3/b20-11-/t21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31+,32-,34-,35-,36-/m1/s1 C36H60O8 0 Marvin 26.1 7 2026-09-22 +CPD-23409 InChIKey OZTXYFOXQFKYRP-RISAHGKBSA-N Marvin 26.1 7 2026-09-22 +CPD-23410 SMILE [NH3+][C@H](C([O-])=O)c1cc([O-])no1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23410 InChI InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)/p-1/t4-/m0/s1 C5H5N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23410 InChIKey IRJCBFDCFXCWGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-23412 SMILE [NH3+][C@@H]([C@@H]1CC([O-])=NO1)C([O-])=O C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23412 InChI InChI=1S/C5H8N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h2,4H,1,6H2,(H,7,8)(H,9,10)/p-1/t2-,4-/m0/s1 C5H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23412 InChIKey NTHMUJMQOXQYBR-OKKQSCSOSA-M Marvin 26.1 7 2026-09-22 +CPD-23413 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=NO)C([O-])=O C5H9N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23413 InChI InChI=1S/C5H10N2O5/c6-4(5(10)11)2(8)1-3(9)7-12/h2,4,8,12H,1,6H2,(H,7,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23413 InChIKey IXLAGKVPAHEBIV-FONMRSAGSA-M Marvin 26.1 7 2026-09-22 +CPD-23414 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=N)C([O-])=O C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23414 InChI InChI=1S/C5H10N2O4/c6-3(9)1-2(8)4(7)5(10)11/h2,4,8H,1,7H2,(H2,6,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H9N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23414 InChIKey JNFVXFXEIGUSBZ-FONMRSAGSA-M Marvin 26.1 7 2026-09-22 +CPD-23415 SMILE CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-23415 InChI InChI=1S/C20H32/c1-14(2)8-6-9-15(3)10-7-11-19(4)16-12-17-18(13-16)20(17,19)5/h8,10,16-18H,6-7,9,11-13H2,1-5H3/b15-10- C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-23415 InChIKey RWQXKZBEXSHTGG-GDNBJRDFSA-N Marvin 26.1 7 2026-09-22 +CPD-23416 SMILE CC(C)=CCCC1(C)OC1CCC1(C)C2CC3C(C2)C13C C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-23416 InChI InChI=1S/C20H32O/c1-13(2)7-6-9-19(4)17(21-19)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-17H,6,8-12H2,1-5H3 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-23416 InChIKey OQMFRPMPPVEEMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23417 SMILE CC(C)=CCCC(C)(O)C(=O)CCC1(C)C2CC3C(C2)C13C C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-23417 InChI InChI=1S/C20H32O2/c1-13(2)7-6-9-19(4,22)17(21)8-10-18(3)14-11-15-16(12-14)20(15,18)5/h7,14-16,22H,6,8-12H2,1-5H3 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-23417 InChIKey QSUSRIKETCUEAR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23418 SMILE CC[C@H](C)C[C@H](C)CCCCCCCCC([O-])=N[C@H]1C[C@@H](O)[C@@H](O)N=C([O-])[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](N=C([O-])[C@@H](N=C([O-])[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N=C1[O-])[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CC([O-])=N C50H74N8O17 -6 Marvin 26.1 7 2026-09-22 +CPD-23418 InChI InChI=1S/C50H80N8O17/c1-5-25(2)20-26(3)12-10-8-6-7-9-11-13-37(66)52-31-22-35(64)46(71)56-48(73)41-33(62)18-19-57(41)50(75)39(34(63)23-36(51)65)54-47(72)40(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)32-21-30(61)24-58(32)49(74)38(27(4)59)53-44(31)69/h14-17,25-27,30-35,38-43,46,59-64,67-68,71H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,72)(H,55,70)(H,56,73)/p-6/t25-,26+,27+,30+,31-,32-,33-,34+,35+,38-,39-,40-,41-,42-,43-,46+/m0/s1 C50H74N8O17 -6 Marvin 26.1 7 2026-09-22 +CPD-23418 InChIKey DQXPFAADCTZLNL-FXDJFZINSA-H Marvin 26.1 7 2026-09-22 +CPD-23420 SMILE COc1ccc(\C=C\C([O-])=O)cc1O C10H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23420 InChI InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-23420 InChIKey QURCVMIEKCOAJU-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +CPD-23421 SMILE CC(C)[C@@H]1OC2=C(C[C@H](\[NH+]=C(\[O-])/C(=C\Cl)/N=C([O-])\[C@H]1N=C([O-])[C@@H](N=C([O-])[C@H](CC(C)C(Cl)Cl)N=C([O-])C(O)[O-])[C@H](O)CCC[NH3+])C([O-])=O)C(=O)C(O)C2 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-22 +CPD-23421 InChI InChI=1S/C31H44Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4-6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51H,4-9,35H2,1-3H3,(H,36,48)(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,49,50)/q-1/p-4/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-,31?/m0/s1 C31H40Cl3N6O13 -5 Marvin 26.1 7 2026-09-22 +CPD-23421 InChIKey DXSSRYMIERAMNG-IBJYTWEPSA-J Marvin 26.1 7 2026-09-22 +CPD-23422 SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-23422 InChI InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C35H33N4O6 -3 Marvin 26.1 7 2026-09-22 +CPD-23422 InChIKey KECOXFKVIHSIBO-UJJXFSCMSA-K Marvin 26.1 7 2026-09-22 +CPD-23424 SMILE C[C@@H]([C@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-23424 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11-/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-23424 InChIKey FMCGSUUBYTWNDP-ONGXEEELSA-O Marvin 26.1 7 2026-09-22 +CPD-23425 SMILE C[C@@H]([C@@H](O)c1ccccc1)[NH+](C)C C11H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-23425 InChI InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/p+1/t9-,11+/m0/s1 C11H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-23425 InChIKey FMCGSUUBYTWNDP-GXSJLCMTSA-O Marvin 26.1 7 2026-09-22 +CPD-23427 SMILE O[C@@H](C=O)[C@@H](O)[C@@H](O)C([O-])=O C5H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23427 InChI InChI=1S/C5H8O6/c6-1-2(7)3(8)4(9)5(10)11/h1-4,7-9H,(H,10,11)/p-1/t2-,3+,4+/m0/s1 C5H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23427 InChIKey VQUZNVATTCZTQO-PZGQECOJSA-M Marvin 26.1 7 2026-09-22 +CPD-23428 SMILE OC([C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C8H12O12P -3 Marvin 26.1 7 2026-09-22 +CPD-23428 InChI InChI=1S/C8H15O12P/c9-2-3(10)6(12)8(15,1-19-21(16,17)18)20-5(2)4(11)7(13)14/h2-6,9-12,15H,1H2,(H,13,14)(H2,16,17,18)/p-3/t2-,3+,4?,5+,6-,8+/m0/s1 C8H12O12P -3 Marvin 26.1 7 2026-09-22 +CPD-23428 InChIKey KLAGXNBGVIGCJT-FQUPZXJWSA-K Marvin 26.1 7 2026-09-22 +CPD-23429 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23429 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23429 InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-22 +CPD-2343 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +CPD-2343 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +CPD-2343 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-22 +CPD-23430 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23430 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34-;/m1./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23430 InChIKey NRYJNPDILSVLOL-UHRRHBDKSA-L Marvin 26.1 7 2026-09-22 +CPD-23431 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-23431 InChI InChI=1S/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h3-7,9,11-15H,1H2,(H,16,17)/p-1/t3-,4+,5+,6-,7-/m1/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-23431 InChIKey AKBZKMKPMRTZOC-VOQCIKJUSA-M Marvin 26.1 7 2026-09-22 +CPD-23432 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C123H191N12O45P2R3 -6 Marvin 26.1 7 2026-09-22 +CPD-23433 SMILE CSCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H150N7O27P2RS -4 Marvin 26.1 7 2026-09-22 +CPD-23435 SMILE OC[C@@]1(O)O[C@@H](C(O)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C8H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-23435 InChI InChI=1S/C8H14O9/c9-1-8(16)6(13)3(11)2(10)5(17-8)4(12)7(14)15/h2-6,9-13,16H,1H2,(H,14,15)/p-1/t2-,3+,4?,5+,6-,8+/m0/s1 C8H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-23435 InChIKey USABRTHSPMLVPR-FQUPZXJWSA-M Marvin 26.1 7 2026-09-22 +CPD-23437 SMILE CCCCCCCCCO C9H20O 0 Marvin 26.1 7 2026-09-22 +CPD-23437 InChI InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3 C9H20O 0 Marvin 26.1 7 2026-09-22 +CPD-23437 InChIKey ZWRUINPWMLAQRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23438 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)cc(O)c3C(=O)c12 C16H9O8 -1 Marvin 26.1 7 2026-09-22 +CPD-23438 InChI InChI=1S/C16H10O8/c1-4-9-5(2-6(17)10(4)16(23)24)13(20)12-11(15(9)22)7(18)3-8(19)14(12)21/h2-3,17-19,21H,1H3,(H,23,24)/p-1 C16H9O8 -1 Marvin 26.1 7 2026-09-22 +CPD-23438 InChIKey CXORMDKZEUMQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23439 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3c(O)c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +CPD-23439 InChI InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14-,19+,20-,21+/m1/s1 C22H19O13 -1 Marvin 26.1 7 2026-09-22 +CPD-23439 InChIKey DGQLVPJVXFOQEV-JNVSTXMASA-M Marvin 26.1 7 2026-09-22 +CPD-23440 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c12 C16H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23440 InChI InChI=1S/C16H10O7/c1-5-11-8(4-10(19)12(5)16(22)23)14(20)7-2-6(17)3-9(18)13(7)15(11)21/h2-4,17-19H,1H3,(H,22,23)/p-1 C16H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23440 InChIKey DDTNCHWMNZLWKO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23441 SMILE Cc1c(C([O-])=O)c(O)cc2Cc3cc(O)cc(O)c3C(=O)c12 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23441 InChI InChI=1S/C16H12O6/c1-6-12-8(4-10(18)13(6)16(21)22)2-7-3-9(17)5-11(19)14(7)15(12)20/h3-5,17-19H,2H2,1H3,(H,21,22)/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23441 InChIKey KWDGPBSPZCUSEA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23442 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-22 +CPD-23442 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-22 +CPD-23442 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-22 +CPD-23445 SMILE O.O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H29MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-23445 InChI InChI=1S/C19H25N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H29MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-23445 InChIKey RARKXYQUNJSUDQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-22 +CPD-23447 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=S)(O[*])S2)C(=O)N1 C19H22MoN8O15P2RS3 -2 Marvin 26.1 7 2026-09-22 +CPD-23449 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=S)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O26P4RS5 -4 Marvin 26.1 7 2026-09-22 +CPD-23450 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(S[Cu]SC[C@H](N[*])C([*])=O)S2)C(=O)N1 C22H26CuMoN9O16P2R2S4 -3 Marvin 26.1 7 2026-09-22 +CPD-23451 SMILE [Cu++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-22 +CPD-23451 InChI InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+2/p-12/t1-,2-,3-,4+,5-,6-; C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-22 +CPD-23451 InChIKey ARWMRCBCVDYYON-ZLVNENNRSA-B Marvin 26.1 7 2026-09-22 +CPD-23454 SMILE CC(=O)C(O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23454 InChI InChI=1S/C9H10O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6,9,11H,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23454 InChIKey ZBFFNPODXBJBPW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23455 SMILE C[C@@H]([NH3+])[C@@H](O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-23455 InChI InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/p+1/t7-,9-/m1/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-23455 InChIKey DLNKOYKMWOXYQA-VXNVDRBHSA-O Marvin 26.1 7 2026-09-22 +CPD-23459 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-23459 InChI InChI=1S/C18H10O7/c19-11-3-1-2-9-14(20)8-6-10-12(7-4-5-24-17(7)25-10)15(21)13(8)16(22)18(9,11)23/h1-7,17,21,23H/t7-,17+,18?/m0/s1 C18H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-23459 InChIKey CWIKBEMWXAIHAT-WCIFWMEBSA-N Marvin 26.1 7 2026-09-22 +CPD-23460 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2OC(=O)C3=CC=CC(=O)C3(O)C(=O)c12 C18H10O8 0 Marvin 26.1 7 2026-09-22 +CPD-23460 InChI InChI=1S/C18H10O8/c19-11-3-1-2-8-16(22)25-10-6-9-12(7-4-5-24-17(7)26-9)14(20)13(10)15(21)18(8,11)23/h1-7,17,20,23H/t7-,17+,18?/m0/s1 C18H10O8 0 Marvin 26.1 7 2026-09-22 +CPD-23460 InChIKey NRALJFMGXRILBE-WCIFWMEBSA-N Marvin 26.1 7 2026-09-22 +CPD-23461 SMILE Cc1cc(O)c2c(O)c3C(=O)C[C@H](O)Cc3c(O)c2c1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-23461 InChI InChI=1S/C15H14O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-3,7,16-17,19-20H,4-5H2,1H3/t7-/m1/s1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-23461 InChIKey KKXGLTXTYPCGPF-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +CPD-23462 SMILE O[C@H]1CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2C1 C18H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-23462 InChI InChI=1S/C18H14O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-2,5-7,18-19,21-23H,3-4H2/t6-,7+,18-/m1/s1 C18H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-23462 InChIKey QATMRPSCQAYYCA-OIROLDLGSA-N Marvin 26.1 7 2026-09-22 +CPD-23463 SMILE OC1=CC(=O)c2c(O)c3c(O)c4[C@@H]5C=CO[C@@H]5Oc4cc3c(O)c2[CH-]1 C18H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23463 InChI InChI=1S/C18H11O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-19,21-23H/q-1/t7-,18+/m0/s1 C18H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23463 InChIKey AYCXQZRUDLGHEU-ULCDLSAGSA-N Marvin 26.1 7 2026-09-22 +CPD-23464 SMILE Oc1cccc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12 C18H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-23464 InChI InChI=1S/C18H10O6/c19-10-3-1-2-7-12(10)16(21)14-9(15(7)20)6-11-13(17(14)22)8-4-5-23-18(8)24-11/h1-6,8,18-19,22H/t8-,18+/m0/s1 C18H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-23464 InChIKey QLPXJOSOFOPAMO-DCXZOGHSSA-N Marvin 26.1 7 2026-09-22 +CPD-23465 SMILE Oc1c2[C@@H]3C=CO[C@@H]3Oc2cc2C(=O)C34OC3(C([O-])=CC=C4)C(=O)c12 C18H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23465 InChI InChI=1S/C18H10O7/c19-10-2-1-4-17-14(21)8-6-9-11(7-3-5-23-16(7)24-9)13(20)12(8)15(22)18(10,17)25-17/h1-7,16,19-20H/p-1/t7-,16+,17?,18?/m0/s1 C18H9O7 -1 Marvin 26.1 7 2026-09-22 +CPD-23465 InChIKey XKJFXJMPURQWDP-VSHIDSMCSA-M Marvin 26.1 7 2026-09-22 +CPD-23467 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-23467 InChI InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/p-2/t5-,7-,8-,11-/m1/s1 C11H14N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-23467 InChIKey WETVNPRPZIYMAC-IOSLPCCCSA-L Marvin 26.1 7 2026-09-22 +CPD-23468 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23468 InChI InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/p-1/b9-7-,11-8-,13-10-,17-14+/t19-/m1/s1 C20H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-23468 InChIKey ZNHVWPKMFKADKW-ZYBDYUKJSA-M Marvin 26.1 7 2026-09-22 +CPD-23469 SMILE Cc1cc(O)c2c(O)c3C(=O)C=C(O)[CH-]c3c(O)c2c1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23469 InChI InChI=1S/C15H11O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-17,19-20H,1H3/q-1 C15H11O5 -1 Marvin 26.1 7 2026-09-22 +CPD-23469 InChIKey JKIVUQWAHHSPAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23470 SMILE Cc1cc(O)c(C(=O)c2c(O)cccc2O)c(c1)C([O-])=O C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23470 InChI InChI=1S/C15H12O6/c1-7-5-8(15(20)21)12(11(18)6-7)14(19)13-9(16)3-2-4-10(13)17/h2-6,16-18H,1H3,(H,20,21)/p-1 C15H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-23470 InChIKey UMNWQJSVQOCNEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23471 SMILE Cc1cc(O)c2C(=O)c3c(O)cccc3Oc2c1O C14H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-23471 InChI InChI=1S/C14H10O5/c1-6-5-8(16)11-13(18)10-7(15)3-2-4-9(10)19-14(11)12(6)17/h2-5,15-17H,1H3 C14H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-23471 InChIKey GFYRPPGRPOFGOW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23472 SMILE CC(C)=CCc1ccc(O)c2C(=O)c3c(Oc12)cc(C)c1OC[C@@H]([C@@H](O)c31)C(C)=C C25H26O5 0 Marvin 26.1 7 2026-09-22 +CPD-23472 InChI 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InChI=1S/C28H41N8O19P3S/c1-28(2,22(41)25(42)32-6-5-16(38)31-7-8-59-27(43)13-3-4-14(37)17(29)19(13)39)10-52-58(49,50)55-57(47,48)51-9-15-21(54-56(44,45)46)20(40)26(53-15)36-12-35-18-23(30)33-11-34-24(18)36/h3-4,11-12,15,20-22,26,37,39-41H,5-10,29H2,1-2H3,(H,31,38)(H,32,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t15-,20-,21-,22+,26-/m1/s1 C28H36N8O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-23565 InChIKey CYDDQQUKRMHSPD-BIEWRJSYSA-I Marvin 26.1 7 2026-09-22 +CPD-23566 SMILE OCc1ccccn1 C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-23566 InChI InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2 C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-23566 InChIKey SHNUBALDGXWUJI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23568 SMILE CCC(O)C(O)CC C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-23568 InChI InChI=1S/C6H14O2/c1-3-5(7)6(8)4-2/h5-8H,3-4H2,1-2H3 C6H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-23568 InChIKey POFSNPPXJUQANW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23569 SMILE Nc1c(O)ccc(C([S-])=O)c1O C7H6NO3S -1 Marvin 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InChI=1S/C24H27NO6/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/p-1/t14-,17-,23-,24+/m0/s1 C24H26NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-23571 InChIKey DWUHGPPFFABTIY-RLWZQHMASA-M Marvin 26.1 7 2026-09-22 +CPD-23572 SMILE C[C@]1(CCC([O-])=[NH+]c2c(O)ccc(C([S-])=O)c2O)[C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O C24H26NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-23572 InChI InChI=1S/C24H27NO5S/c1-13-12-24-9-5-14(13)11-17(24)23(2,18(27)6-10-24)8-7-19(28)25-20-16(26)4-3-15(21(20)29)22(30)31/h3-4,6,10,14,17,26,29H,1,5,7-9,11-12H2,2H3,(H,25,28)(H,30,31)/p-1/t14-,17-,23-,24+/m0/s1 C24H26NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-23572 InChIKey NUFGXSJHUPZANV-RLWZQHMASA-M Marvin 26.1 7 2026-09-22 +CPD-23574 SMILE 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Marvin 26.1 7 2026-09-22 +CPD-23655 InChIKey ZNWKELRZJMEGNL-FNORWQNLSA-M Marvin 26.1 7 2026-09-22 +CPD-23656 SMILE O=C\C=C1/C=Nc2ccccc12 C10H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-23656 InChI InChI=1S/C10H7NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-7H/b8-5+ C10H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-23656 InChIKey WSHRSMNGWCWSPM-VMPITWQZSA-N Marvin 26.1 7 2026-09-22 +CPD-23660 SMILE [NH3+][C@@H](\C=C1/C=Nc2ccccc12)C([O-])=O C11H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23660 InChI InChI=1S/C11H10N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-6,9H,12H2,(H,14,15)/b7-5+/t9-/m0/s1 C11H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23660 InChIKey CERXCCQRYJKSFH-IWGCBNPKSA-N Marvin 26.1 7 2026-09-22 +CPD-23661 SMILE [NH3+][C@@H]([C@H](O)c1c[nH]c2ccccc12)C([O-])=O C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23661 InChI InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10+/m0/s1 C11H12N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-23661 InChIKey ITFHGBKXKUVKBW-VHSXEESVSA-N Marvin 26.1 7 2026-09-22 +CPD-23662 SMILE C[C@H](Cc1ccccc1)[NH+](C)CC#C C13H18N 1 Marvin 26.1 7 2026-09-22 +CPD-23662 InChI InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/p+1/t12-/m1/s1 C13H18N 1 Marvin 26.1 7 2026-09-22 +CPD-23662 InChIKey MEZLKOACVSPNER-GFCCVEGCSA-O Marvin 26.1 7 2026-09-22 +CPD-23665 SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +CPD-23665 InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,17-18,20-21H,2-9,12-16,19H2,1H3/p+1/b11-10+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +CPD-23665 InChIKey QFTGJVWBKDHFND-WFJXPABVSA-O Marvin 26.1 7 2026-09-22 +CPD-23667 SMILE C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O C12H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-23667 InChI InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12-/m0/s1 C12H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-23667 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O[C@H](COP([O-])([O-])=O)[C@@H](O)C(O)(COP([O-])([O-])=O)C([O-])=O C6H9O13P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23670 InChI InChI=1S/C6H14O13P2/c7-3(1-18-20(12,13)14)4(8)6(11,5(9)10)2-19-21(15,16)17/h3-4,7-8,11H,1-2H2,(H,9,10)(H2,12,13,14)(H2,15,16,17)/p-5/t3-,4-,6-/m1/s1 C6H9O13P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23670 InChIKey ITHCSGCUQDMYAI-ZMIZWQJLSA-I Marvin 26.1 7 2026-09-22 +CPD-23671 SMILE Cc1cc(O)c2[C@@H]3OC[C@@]45CCCC(C)(C)[C@@H]4CC[C@](C)(Oc2c1)[C@H]35 C22H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23671 InChI InChI=1S/C22H30O3/c1-13-10-14(23)17-15(11-13)25-21(4)9-6-16-20(2,3)7-5-8-22(16)12-24-18(17)19(21)22/h10-11,16,18-19,23H,5-9,12H2,1-4H3/t16-,18-,19-,21-,22-/m0/s1 C22H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23671 InChIKey UGGAILYEBCSZIV-ITJSPEIASA-N Marvin 26.1 7 2026-09-22 +CPD-23672 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-23672 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-23672 InChIKey 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C79H130O26P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23733 InChI InChI=1S/C79H132O26P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-96-106(92,93)105-107(94,95)104-77-72(91)73(67(86)63(48-82)98-77)101-78-75(70(89)66(85)61(46-80)99-78)103-79-74(69(88)65(84)62(47-81)100-79)102-76-71(90)68(87)64(83)60(13)97-76/h24,26,28,30,32,34,36,38,40,42,44,60-91H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,92,93)(H,94,95)/p-2/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t60-,61+,62+,63+,64-,65+,66+,67-,68+,69-,70-,71+,72+,73-,74-,75-,76-,77+,78+,79+/m0/s1 C79H130O26P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23733 InChIKey ACQGDWIIHAHMOT-LMARRCNHSA-L Marvin 26.1 7 2026-09-22 +CPD-23734 SMILE C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3O)[C@@H]2OC(C)=O)[C@H](O)C[C@H]1O C87H142O30P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23734 InChI 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C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23736 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23736 InChIKey PTVYOHQZLXNCIG-JQQKLVDBSA-L Marvin 26.1 7 2026-09-22 +CPD-23737 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23737 InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23737 InChIKey PWFHKWYTYWTQSK-WLNJILEOSA-L Marvin 26.1 7 2026-09-22 +CPD-23738 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23738 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64+,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78+,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23738 InChIKey PTVYOHQZLXNCIG-MBELGLHDSA-L Marvin 26.1 7 2026-09-22 +CPD-23739 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23739 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23739 InChIKey PTVYOHQZLXNCIG-HDDLBIOLSA-L Marvin 26.1 7 2026-09-22 +CPD-23740 SMILE [Fe+9].C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O.C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C32H36FeN8O10 9 Marvin 26.1 7 2026-09-22 +CPD-23740 InChI InChI=1S/2C16H18N4O5.Fe/c2*1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10;/h2*2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23);/q;;+9/t2*9-,13-;/m00./s1 C32H36FeN8O10 9 Marvin 26.1 7 2026-09-22 +CPD-23740 InChIKey PCGXDIZQAXJXJC-BZHGYODJSA-N Marvin 26.1 7 2026-09-22 +CPD-23744 SMILE CC(=C)OP([O-])([O-])=O C3H5O4P -2 Marvin 26.1 7 2026-09-22 +CPD-23744 InChI InChI=1S/C3H7O4P/c1-3(2)7-8(4,5)6/h1H2,2H3,(H2,4,5,6)/p-2 C3H5O4P -2 Marvin 26.1 7 2026-09-22 +CPD-23744 InChIKey YCGHMIAXHZJKML-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-23745 SMILE O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CC[NH2+]3)c45 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23745 InChI InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/p+1/t9-,10+,12-,15-,16-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23745 InChIKey ONBWJWYUHXVEJS-ZTYRTETDSA-O Marvin 26.1 7 2026-09-22 +CPD-23746 SMILE CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C19H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23746 InChI InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3/p+1/t12-,13+,14-,18-,19-/m0/s1 C19H24NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23746 InChIKey OGDVEMNWJVYAJL-LEPYJNQMSA-O Marvin 26.1 7 2026-09-22 +CPD-23747 SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23747 InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H22NO3 1 Marvin 26.1 7 2026-09-22 +CPD-23747 InChIKey IJVCSMSMFSCRME-KBQPJGBKSA-O Marvin 26.1 7 2026-09-22 +CPD-23748 SMILE C[C@@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23748 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23748 InChIKey PUPZLCDOIYMWBV-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-23749 SMILE C[C@H](O)CCO C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23749 InChI InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1 C4H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-23749 InChIKey PUPZLCDOIYMWBV-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-23750 SMILE C[C@@H](O)CC=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-23750 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-23750 InChIKey HSJKGGMUJITCBW-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-23751 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](OC(C)=O)[C@H](O)[C@H]1O C81H132O27P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23751 InChI InChI=1S/C81H134O27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-98-109(94,95)108-110(96,97)107-78-73(93)74(69(89)65(49-84)101-78)104-80-76(71(91)67(87)63(47-82)102-80)106-81-77(72(92)68(88)64(48-83)103-81)105-79-75(100-62(14)85)70(90)66(86)61(13)99-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-84,86-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,94,95)(H,96,97)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66-,67+,68+,69-,70+,71-,72-,73+,74-,75+,76-,77-,78+,79-,80+,81+/m0/s1 C81H132O27P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23751 InChIKey VMZHJYXTZIBKAT-PHNFHCGCSA-L Marvin 26.1 7 2026-09-22 +CPD-23756 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23756 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23756 InChIKey WZXSCLOEBAZOTJ-PYZKDFQYSA-K Marvin 26.1 7 2026-09-22 +CPD-23757 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23757 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23757 InChIKey MCHXEAJGYJVKIO-GESQZHOGSA-K Marvin 26.1 7 2026-09-22 +CPD-23760 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23760 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23760 InChIKey GZRRFGKRKAJNNZ-VEAGPLJDSA-K Marvin 26.1 7 2026-09-22 +CPD-23761 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23761 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(73(99)67(50-93)110-83)115-85-81(76(102)71(97)64(47-90)112-85)117-87-82(77(103)72(98)66(49-92)114-87)118-86-80(75(101)70(96)65(48-91)113-86)116-84-78(104)74(100)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79-,80+,81+,82+,83-,84+,85+,86-,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23761 InChIKey MJXXAWUPVMDCNE-JRHTXZEISA-K Marvin 26.1 7 2026-09-22 +CPD-23762 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23762 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(18(44)12(6-38)51-28(13)50)56-30-26(21(47)16(42)9(3-35)53-30)58-32-27(22(48)17(43)11(5-37)55-32)59-31-25(20(46)15(41)10(4-36)54-31)57-29-23(49)19(45)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23762 InChIKey OXSDQTBOGRNADM-KJXWASHZSA-M Marvin 26.1 7 2026-09-22 +CPD-23763 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C38H64NO31 -1 Marvin 26.1 7 2026-09-22 +CPD-23763 InChI InChI=1S/C38H65NO31/c1-8(46)39-15-28(20(51)13(6-44)60-33(15)59)66-38-32(29(21(52)14(7-45)65-38)67-34-26(57)22(53)16(47)9(2-40)61-34)70-37-31(25(56)19(50)12(5-43)64-37)69-36-30(24(55)18(49)11(4-42)63-36)68-35-27(58)23(54)17(48)10(3-41)62-35/h9-38,40-45,47-59H,2-7H2,1H3,(H,39,46)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26-,27+,28-,29+,30+,31+,32+,33-,34-,35+,36-,37-,38+/m1/s1 C38H64NO31 -1 Marvin 26.1 7 2026-09-22 +CPD-23763 InChIKey AYYVJOBEWNMOAJ-BFPWXPKFSA-M Marvin 26.1 7 2026-09-22 +CPD-23764 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23764 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61+,62+,63-,64+,65+,66+,67+,68+,69-/m0/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23764 InChIKey ORYXFVQODWYDMG-DNXRFMHBSA-K Marvin 26.1 7 2026-09-22 +CPD-23765 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23765 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)72(66(81)63(48-78)92-73)95-74-70(85)68(83)71(60(13)91-74)94-75-69(84)67(82)65(80)62(47-77)93-75/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66+,67-,68-,69+,70+,71-,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23765 InChIKey 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InChI=1S/C81H135NO26P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-99-109(95,96)108-110(97,98)107-78-66(82-62(14)86)77(68(88)64(48-84)101-78)106-79-73(93)70(90)75(61(13)100-79)104-81-74(94)71(91)76(65(49-85)103-81)105-80-72(92)69(89)67(87)63(47-83)102-80/h25,27,29,31,33,35,37,39,41,43,45,61,63-81,83-85,87-94H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,82,86)(H,95,96)(H,97,98)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69-,70-,71+,72-,73+,74+,75-,76-,77+,78+,79-,80-,81+/m0/s1 C81H132NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23766 InChIKey JNXNVUSKHNGLJU-GBLQJUIJSA-K Marvin 26.1 7 2026-09-22 +CPD-23767 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O C26H44NO20 -1 Marvin 26.1 7 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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C81H132NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23769 InChI InChI=1S/C81H135NO26P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-99-109(95,96)108-110(97,98)107-78-66(82-62(14)86)75(69(89)64(48-84)101-78)104-80-74(94)76(70(90)65(49-85)102-80)105-81-77(72(92)68(88)63(47-83)103-81)106-79-73(93)71(91)67(87)61(13)100-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-81,83-85,87-94H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,82,86)(H,95,96)(H,97,98)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68-,69+,70-,71+,72-,73-,74+,75+,76-,77+,78+,79-,80+,81-/m0/s1 C81H132NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23769 InChIKey NFTRCDKNCKOJLB-DHCZDUNGSA-K Marvin 26.1 7 2026-09-22 +CPD-23771 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-23771 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-20(15(36)10(5-31)42-23(11)41)46-25-22(18(39)14(35)8(3-29)44-25)48-26-21(17(38)13(34)9(4-30)45-26)47-24-19(40)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-23771 InChIKey SKPJUNOTTXNFEX-JXHJNBNASA-M Marvin 26.1 7 2026-09-22 +CPD-23772 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23772 InChI InChI=1S/C32H55NO26/c1-7(38)33-13-25(18(43)12(52-28(13)50)6-51-29-23(48)19(44)14(39)8(2-34)53-29)57-31-27(22(47)17(42)10(4-36)55-31)59-32-26(21(46)16(41)11(5-37)56-32)58-30-24(49)20(45)15(40)9(3-35)54-30/h8-32,34-37,39-50H,2-6H2,1H3,(H,33,38)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22+,23-,24+,25-,26+,27+,28+,29+,30-,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23772 InChIKey LVGDXYQFZSODBY-VUENKHIFSA-M Marvin 26.1 7 2026-09-22 +CPD-23773 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23773 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(63(75)61(47-72)83-68)85-69-65(77)64(76)66(84-69)60(74)46-71/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65-,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23773 InChIKey FBRXRRQWOCDLDG-SZEAKUHZSA-K Marvin 26.1 7 2026-09-22 +CPD-23775 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23775 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-95-102(90,91)101-103(92,93)100-76-67(79-62(14)83)74(69(86)65(48-81)97-76)99-77-72(89)71(88)73(98-77)63(84)49-94-75-66(78-61(13)82)70(87)68(85)64(47-80)96-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-81,84-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,82)(H,79,83)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66+,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23775 InChIKey OSMQEIIVAMBNRE-MTEHZGTJSA-J Marvin 26.1 7 2026-09-22 +CPD-23776 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23776 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(94)67(49-88)106-81)110-83-76(98)74(96)77(108-83)64(91)50-103-80-68(84-62(13)89)78(71(93)66(48-87)105-80)109-82-75(97)73(95)70(92)65(47-86)107-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68+,69-,70+,71-,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23776 InChIKey JKKIOXYYNZVKND-XVYPIEQASA-J Marvin 26.1 7 2026-09-22 +CPD-23777 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2OC(C)=O)[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23777 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(110,111)126-128(112,113)125-88-73(93-65(14)99)85(75(104)70(50-96)118-88)124-91-86(116-66(15)100)80(109)82(121-91)68(102)52-114-87-72(92-64(13)98)84(74(103)69(49-95)117-87)123-89-79(108)77(106)83(71(51-97)119-89)122-90-78(107)76(105)81(120-90)67(101)48-94/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-97,101-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,98)(H,93,99)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84-,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23777 InChIKey JNKJEXIMMGGIAY-NXHHOXTNSA-J Marvin 26.1 7 2026-09-22 +CPD-23778 SMILE CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-22 +CPD-23778 InChI InChI=1S/C36H60N2O27/c1-9(43)37-17-29(19(48)14(5-40)58-32(17)55)65-36-31(57-11(3)45)25(54)27(62-36)13(47)8-56-33-18(38-10(2)44)30(20(49)15(6-41)59-33)64-34-24(53)22(51)28(16(7-42)60-34)63-35-23(52)21(50)26(61-35)12(46)4-39/h12-36,39-42,46-55H,4-8H2,1-3H3,(H,37,43)(H,38,44)/p-2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-22 +CPD-23778 InChIKey GQHIEHUOQBWNGU-RDLDNKEXSA-L Marvin 26.1 7 2026-09-22 +CPD-23779 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23779 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68-,69-,70-,71+,72-,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23779 InChIKey PGOLTABEHJUOKW-LOGAVEILSA-K Marvin 26.1 7 2026-09-22 +CPD-23780 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23780 InChI InChI=1S/C81H135NO25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-98-108(94,95)107-109(96,97)106-79-69(82-63(14)86)76(70(89)66(48-83)100-79)104-80-73(92)72(91)75(68(50-85)102-80)103-81-74(93)77(71(90)67(49-84)101-81)105-78-65(88)47-64(87)62(13)99-78/h25,27,29,31,33,35,37,39,41,43,45,62,64-81,83-85,87-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,82,86)(H,94,95)(H,96,97)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78+,79+,80+,81+/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23780 InChIKey GEBSVBZLYPCQTE-QDZCHBGNSA-K Marvin 26.1 7 2026-09-22 +CPD-23781 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C87H142NO28P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23781 InChI InChI=1S/C87H145NO28P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-106-117(101,102)116-118(103,104)115-85-74(88-66(15)91)81(75(96)71(50-89)109-85)113-86-78(99)77(98)80(72(51-90)110-86)112-87-79(100)82(114-84-70(95)49-68(93)65(14)108-84)76(97)73(111-87)52-105-83-69(94)48-67(92)64(13)107-83/h26,28,30,32,34,36,38,40,42,44,46,64-65,67-87,89-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,88,91)(H,101,102)(H,103,104)/p-3/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,65-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81+,82-,83-,84+,85+,86+,87+/m0/s1 C87H142NO28P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23781 InChIKey QWEXKJTYPWUJIK-DRQWDPMXSA-K Marvin 26.1 7 2026-09-22 +CPD-23782 SMILE C[C@@H]1O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])O[C@@H]3CO)[C@H](O)[C@@H](O[C@H]3O[C@@H](C)[C@@H](O)C[C@@H]3O)[C@@H]2O)[C@@H](O)C[C@@H]1O C32H54NO22 -1 Marvin 26.1 7 2026-09-22 +CPD-23782 InChI InChI=1S/C32H55NO22/c1-9-12(37)4-14(39)29(48-9)47-8-18-21(42)27(55-30-15(40)5-13(38)10(2)49-30)24(45)32(52-18)53-25-17(7-35)51-31(23(44)22(25)43)54-26-19(33-11(3)36)28(46)50-16(6-34)20(26)41/h9-10,12-32,34-35,37-46H,4-8H2,1-3H3,(H,33,36)/p-1/t9-,10-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26+,27-,28+,29-,30+,31+,32+/m0/s1 C32H54NO22 -1 Marvin 26.1 7 2026-09-22 +CPD-23782 InChIKey WYQWQTCCLYPJHQ-DOLGFDRJSA-M Marvin 26.1 7 2026-09-22 +CPD-23784 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O)[C@H]1O C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23784 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(73-62(15)76)69(67(78)63(48-74)86-71)87-70-64(72-61(14)75)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66-,67+,68-,69+,70+,71+/m0/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23784 InChIKey CHXLNLTWVUVWTA-JXXUFQMPSA-J Marvin 26.1 7 2026-09-22 +CPD-23785 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23785 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(70(86)65(49-81)95-76)97-75-66(78-62(14)82)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-80)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68-,69+,70+,71-,72+,73-,74+,75+,76+,77+/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23785 InChIKey VYPGMABSQQGSNL-ZPDZYZQMSA-J Marvin 26.1 7 2026-09-22 +CPD-23786 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23786 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)66(49-87)104-81)108-80-68(84-63(14)89)78(70(91)62(13)103-80)109-83-76(97)74(95)77(67(50-88)106-83)107-82-75(96)73(94)71(92)65(48-86)105-82/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68-,69+,70-,71+,72+,73-,74+,75-,76+,77+,78-,79+,80+,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23786 InChIKey DYVQKNSXUHPFKD-SSEZNKSRSA-J Marvin 26.1 7 2026-09-22 +CPD-23787 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1O C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23787 InChI InChI=1S/C28H48N2O20/c1-7-15(36)24(14(30-9(3)35)26(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)17(23)38)50-28-21(42)19(40)22(12(6-33)47-28)48-27-20(41)18(39)16(37)10(4-31)46-27/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25-,26+,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23787 InChIKey SQGOLHLOTXOXPU-XBFQKGTOSA-L Marvin 26.1 7 2026-09-22 +CPD-23788 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23788 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-72(69(84)66(81)62(47-77)93-75)95-74-70(85)68(83)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66-,67+,68+,69-,70+,71+,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23788 InChIKey KAKMHWLVLQFLOT-OUPSOTDHSA-K Marvin 26.1 7 2026-09-22 +CPD-23789 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23789 InChI InChI=1S/C81H135NO25P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-98-108(94,95)107-109(96,97)106-78-66(82-63(15)85)75(70(89)65(49-84)101-78)103-81-77(73(92)69(88)64(48-83)102-81)105-80-76(72(91)68(87)62(14)100-80)104-79-74(93)71(90)67(86)61(13)99-79/h26,28,30,32,34,36,38,40,42,44,46,61-62,64-81,83-84,86-93H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,82,85)(H,94,95)(H,96,97)/p-3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,62-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73-,74+,75+,76+,77+,78+,79-,80-,81+/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23789 InChIKey BVXQKPZAUNJKLW-HACVYALLSA-K Marvin 26.1 7 2026-09-22 +CPD-23790 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23790 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)81(76(101)69(51-94)114-86)116-89-84(80(105)75(100)68(50-93)115-89)119-88-83(79(104)73(98)64(14)112-88)118-87-82(78(103)72(97)63(13)111-87)117-85-70(90-65(15)95)77(102)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70-,71+,72-,73-,74+,75-,76+,77+,78+,79+,80-,81+,82+,83+,84+,85-,86+,87-,88-,89+/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23790 InChIKey VWEBSNYGOOSWQO-GHDNPYNUSA-J Marvin 26.1 7 2026-09-22 +CPD-23791 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23791 InChI InChI=1S/C34H58N2O24/c1-8-17(42)23(48)27(58-31-15(35-10(3)40)22(47)19(44)12(5-37)55-31)32(52-8)59-28-24(49)18(43)9(2)53-33(28)60-29-25(50)20(45)13(6-38)56-34(29)57-26-16(36-11(4)41)30(51)54-14(7-39)21(26)46/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15-,16+,17-,18-,19+,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33-,34+/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23791 InChIKey NHXRBSWGPLDSHV-TXWJQNBXSA-L Marvin 26.1 7 2026-09-22 +CPD-23792 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23792 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)69(67(79)63(48-75)87-71)88-70-64(72-60(13)76)68(80)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66+,67-,68-,69-,70-,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23792 InChIKey SGCLPRBYAHBRPD-BUQHFATNSA-J Marvin 26.1 7 2026-09-22 +CPD-23793 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23793 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(70(87)65(49-82)96-76)98-75-66(78-61(13)83)73(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)97-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73-,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23793 InChIKey DTHGKYAZBNWFMJ-DUILIUGGSA-J Marvin 26.1 7 2026-09-22 +CPD-23794 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23794 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)108-80-68(84-62(13)90)77(71(93)65(48-87)104-80)109-83-76(98)79(73(95)67(50-89)107-83)110-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23794 InChIKey MCLJGJKBHXEZIO-PRDCSZGLSA-J Marvin 26.1 7 2026-09-22 +CPD-23795 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23795 InChI InChI=1S/C89H148N2O31P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-111-123(107,108)122-124(109,110)121-86-71(91-65(15)97)82(75(101)68(50-94)114-86)117-85-70(90-64(14)96)81(74(100)67(49-93)113-85)118-89-84(120-87-79(105)77(103)72(98)63(13)112-87)83(76(102)69(51-95)116-89)119-88-80(106)78(104)73(99)66(48-92)115-88/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,92-95,98-106H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,96)(H,91,97)(H,107,108)(H,109,110)/p-4/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76-,77+,78-,79-,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-/m0/s1 C89H144N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23795 InChIKey UQYSJTDLRLYPNU-FPNJSEDBSA-J Marvin 26.1 7 2026-09-22 +CPD-23796 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-23796 InChI InChI=1S/C34H58N2O25/c1-8-17(43)22(48)24(50)32(53-8)61-29-28(60-33-25(51)23(49)18(44)11(4-37)56-33)21(47)14(7-40)57-34(29)59-27-16(36-10(3)42)31(55-13(6-39)20(27)46)58-26-15(35-9(2)41)30(52)54-12(5-38)19(26)45/h8,11-34,37-40,43-52H,4-7H2,1-3H3,(H,35,41)(H,36,42)/p-2/t8-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-23796 InChIKey ZVNHTKRAGCIGNI-FVLCISQDSA-L Marvin 26.1 7 2026-09-22 +CPD-23798 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23798 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 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InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)77(69(89)63(47-84)102-78)107-81-75(95)72(92)76(64(48-85)104-81)106-80-74(94)71(91)68(88)65(105-80)49-100-79-73(93)70(90)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26-,52-28-,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23799 InChIKey OLTTWZWIJSXDOK-WJPNZHLSSA-K Marvin 26.1 7 2026-09-22 +CPD-238 SMILE OC(=N)Cc1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-238 InChI InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-238 InChIKey LSBDFXRDZJMBSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-23800 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23800 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-71(91-64(14)97)83(75(101)67(49-94)115-86)120-89-81(107)84(121-85-70(90-63(13)96)76(102)72(98)65(47-92)114-85)82(68(50-95)117-89)119-88-80(106)78(104)74(100)69(118-88)51-112-87-79(105)77(103)73(99)66(48-93)116-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27-,54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79-,80-,81-,82+,83-,84-,85+,86-,87+,88-,89-/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23800 InChIKey MZOVCYOROORXLZ-ROHRVBCZSA-J Marvin 26.1 7 2026-09-22 +CPD-23801 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1O C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23801 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-21(47)17(43)10(3-37)56-31(15)62-29-26(52)34(61-28-16(36-9(2)42)30(53)55-12(5-39)20(28)46)58-13(6-40)27(29)60-33-25(51)23(49)19(45)14(59-33)7-54-32-24(50)22(48)18(44)11(4-38)57-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34-/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23801 InChIKey XFDYRFSFXXXKLN-HVXWGQGXSA-L Marvin 26.1 7 2026-09-22 +CPD-23802 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23802 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-72(69(84)66(81)62(47-77)93-75)95-74-70(85)68(83)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66-,67+,68+,69-,70-,71+,72+,73+,74-,75-/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23802 InChIKey KAKMHWLVLQFLOT-VMYZMACXSA-K Marvin 26.1 7 2026-09-22 +CPD-23803 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C80H130NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23803 InChI InChI=1S/C80H133NO25P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-97-107(93,94)106-108(95,96)105-77-66(81-62(14)85)75(69(88)64(48-83)99-77)103-80-76(104-78-72(91)70(89)67(86)61(13)98-78)73(92)74(65(49-84)101-80)102-79-71(90)68(87)63(47-82)100-79/h25,27,29,31,33,35,37,39,41,43,45,61,63-80,82-84,86-92H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,81,85)(H,93,94)(H,95,96)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72-,73-,74-,75+,76+,77+,78-,79-,80-/m0/s1 C80H130NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23803 InChIKey OSITXRRGIMZXBU-UNLUEFMJSA-K Marvin 26.1 7 2026-09-22 +CPD-23804 SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H]1O C10H16O13P2R2 -2 Marvin 26.1 7 2026-09-22 +CPD-23805 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C86H140NO29P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23805 InChI InChI=1S/C86H143NO29P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-105-117(101,102)116-118(103,104)115-82-68(87-64(15)91)80(71(94)65(48-88)108-82)113-86-81(114-84-75(98)73(96)70(93)63(14)107-84)76(99)78(66(49-89)110-86)111-85-77(100)79(67(50-90)109-85)112-83-74(97)72(95)69(92)62(13)106-83/h26,28,30,32,34,36,38,40,42,44,46,62-63,65-86,88-90,92-100H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,87,91)(H,101,102)(H,103,104)/p-3/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,63-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79+,80+,81+,82+,83-,84-,85-,86-/m0/s1 C86H140NO29P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23805 InChIKey AYFKLJZTJBZWQG-ZWLXZSKJSA-K Marvin 26.1 7 2026-09-22 +CPD-23806 SMILE 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H](OC(C)=O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C94H149NO36P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23807 InChI InChI=1S/C94H153NO36P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-117-132(113,114)131-133(115,116)130-89-70(95-65(15)99)84(72(102)67(49-96)121-89)127-94-87(129-90-76(106)73(103)71(101)63(13)118-90)78(108)82(68(50-97)123-94)125-93-79(109)83(69(51-98)122-93)126-92-80(110)85(120-66(16)100)81(64(14)119-92)124-91-77(107)74(104)75(105)86(128-91)88(111)112/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-87,89-94,96-98,101-110H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,95,99)(H,111,112)(H,113,114)(H,115,116)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78-,79+,80-,81+,82-,83+,84+,85-,86-,87+,89+,90-,91+,92-,93-,94-/m0/s1 C94H149NO36P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23807 InChIKey GYAUZVLBDFOIQT-FNSPTZGASA-J Marvin 26.1 7 2026-09-22 +CPD-23808 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)[C@@H](OC(C)=O)[C@@H]4O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C39H61NO30 -2 Marvin 26.1 7 2026-09-22 +CPD-23808 InChI InChI=1S/C39H63NO30/c1-8-16(46)18(48)21(51)35(59-8)70-32-23(53)27(13(6-42)64-39(32)68-29-15(40-10(3)44)34(58)62-12(5-41)17(29)47)66-38-24(54)28(14(7-43)63-38)67-37-25(55)30(61-11(4)45)26(9(2)60-37)65-36-22(52)19(49)20(50)31(69-36)33(56)57/h8-9,12-32,34-39,41-43,46-55,58H,5-7H2,1-4H3,(H,40,44)(H,56,57)/p-2/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25-,26+,27-,28+,29+,30-,31-,32+,34+,35-,36+,37-,38-,39-/m0/s1 C39H61NO30 -2 Marvin 26.1 7 2026-09-22 +CPD-23808 InChIKey QFRTWGHEHCZWCV-FDMHJPTQSA-L Marvin 26.1 7 2026-09-22 +CPD-23810 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O)[C@@H]1O C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23810 InChI InChI=1S/C71H119N3O15P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(74-62(15)76)69(67(78)63(48-75)86-71)87-70-64(73-61(14)72)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H2,72,73)(H,74,76)(H,80,81)(H,82,83)/p-2/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66+,67+,68-,69+,70-,71+/m0/s1 C71H117N3O15P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23810 InChIKey XOZRSUYIPZHILC-HUXRSDHRSA-L Marvin 26.1 7 2026-09-22 +CPD-23812 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23812 InChI InChI=1S/C77H129N3O20P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(80-63(15)83)74(70(86)65(49-82)95-76)97-75-66(79-62(14)78)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-81)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,81-82,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H2,78,79)(H,80,83)(H,89,90)(H,91,92)/p-2/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68+,69-,70+,71-,72+,73-,74+,75-,76+,77+/m0/s1 C77H127N3O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23812 InChIKey DJDURQAQGPWLEU-FKRQDSPCSA-L Marvin 26.1 7 2026-09-22 +CPD-23813 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C82H137N3O27P3 -3 Marvin 26.1 7 2026-09-22 +CPD-23813 InChI InChI=1S/C82H140N3O27P3/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-103-114(99,100)112-115(101,102)111-81-71(85-65(15)88)79(75(94)68(49-87)107-81)109-80-70(84-64(14)83)78(72(91)63(13)106-80)110-82-77(96)76(95)74(93)69(108-82)51-105-113(97,98)104-50-67(90)73(92)66(89)48-86/h26,28,30,32,34,36,38,40,42,44,46,63,66-82,86-87,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H2,83,84)(H,85,88)(H,97,98)(H,99,100)(H,101,102)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t63-,66-,67+,68+,69+,70-,71+,72+,73-,74-,75+,76-,77+,78-,79+,80-,81+,82+/m0/s1 C82H137N3O27P3 -3 Marvin 26.1 7 2026-09-22 +CPD-23813 InChIKey NXKBTERINAPZLK-SOBTUPCVSA-K Marvin 26.1 7 2026-09-22 +CPD-23814 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C27H49N3O21P -1 Marvin 26.1 7 2026-09-22 +CPD-23814 InChI InChI=1S/C27H50N3O21P/c1-8-17(36)24(16(29-9(2)28)26(47-8)50-23-15(30-10(3)33)25(42)48-13(5-32)20(23)39)51-27-22(41)21(40)19(38)14(49-27)7-46-52(43,44)45-6-12(35)18(37)11(34)4-31/h8,11-27,31-32,34-42H,4-7H2,1-3H3,(H2,28,29)(H,30,33)(H,43,44)/p-1/t8-,11-,12+,13+,14+,15+,16-,17+,18-,19-,20+,21-,22+,23+,24-,25-,26-,27+/m0/s1 C27H49N3O21P -1 Marvin 26.1 7 2026-09-22 +CPD-23814 InChIKey VGYMYUMRHXIWMZ-PSPZOYCPSA-M Marvin 26.1 7 2026-09-22 +CPD-23815 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23815 InChI InChI=1S/C82H136N4O23P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-102-110(98,99)109-111(100,101)108-80-71(86-66(16)90)76(75(95)69(51-88)104-80)105-79-72(84-64(14)83)78(73(93)63(13)103-79)107-82(81(96)97)49-67(91)70(85-65(15)89)77(106-82)74(94)68(92)50-87/h27,29,31,33,35,37,39,41,43,45,47,63,67-80,87-88,91-95H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H2,83,84)(H,85,89)(H,86,90)(H,96,97)(H,98,99)(H,100,101)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+,78-,79-,80+,82-/m0/s1 C82H132N4O23P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23815 InChIKey NDPMJIWWWNTEDW-PFFKMTGKSA-J Marvin 26.1 7 2026-09-22 +CPD-23816 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]1O C27H44N4O17 -2 Marvin 26.1 7 2026-09-22 +CPD-23816 InChI InChI=1S/C27H46N4O17/c1-8-18(38)23(48-27(26(42)43)5-12(36)15(30-10(3)34)22(47-27)19(39)13(37)6-32)17(29-9(2)28)25(44-8)46-21-16(31-11(4)35)24(41)45-14(7-33)20(21)40/h8,12-25,32-33,36-41H,5-7H2,1-4H3,(H2,28,29)(H,30,34)(H,31,35)(H,42,43)/p-2/t8-,12-,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23-,24+,25-,27+/m0/s1 C27H44N4O17 -2 Marvin 26.1 7 2026-09-22 +CPD-23816 InChIKey KVYIEKAALAJJER-ZERJKXTGSA-L Marvin 26.1 7 2026-09-22 +CPD-23817 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23817 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)73(69(86)64(48-81)96-76)98-77-72(89)74(70(87)65(49-82)97-77)99-75-66(78-61(13)83)71(88)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70+,71-,72-,73-,74+,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23817 InChIKey CKEPHKXVIIVUID-HXLDPRFUSA-J Marvin 26.1 7 2026-09-22 +CPD-23818 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23818 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-76(98)79(73(95)67(50-89)107-83)110-80-68(84-62(13)90)77(71(93)65(48-87)104-80)108-82-75(97)74(96)70(92)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74+,75-,76-,77-,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23818 InChIKey SCFVSUDUNSGQKA-BUZGFTKESA-J Marvin 26.1 7 2026-09-22 +CPD-23819 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23819 InChI InChI=1S/C89H148N2O30P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81+,82+,83-,84+,85+,86-,87+,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23819 InChIKey DPFFOPRWUCRRDI-CBRBQMIASA-J Marvin 26.1 7 2026-09-22 +CPD-23820 SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23820 InChI InChI=1S/C34H58N2O24/c1-9-12(43)4-13(44)31(52-9)60-29-24(49)20(45)14(5-37)56-34(29)58-27-19(36-11(3)42)32(54-16(7-39)22(27)47)59-28-23(48)17(8-40)55-33(25(28)50)57-26-18(35-10(2)41)30(51)53-15(6-38)21(26)46/h9,12-34,37-40,43-51H,4-8H2,1-3H3,(H,35,41)(H,36,42)/p-2/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23820 InChIKey NXVBEBMQKUAPPU-CHBCUMMWSA-L Marvin 26.1 7 2026-09-22 +CPD-23821 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C74H120NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23821 InChI InChI=1S/C74H123NO21P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-89-97(85,86)96-98(87,88)95-72-64(75-60(13)79)71(66(81)62(47-77)90-72)94-74-69(84)67(82)70(63(48-78)92-74)93-73-68(83)65(80)61(46-76)91-73/h24,26,28,30,32,34,36,38,40,42,44,61-74,76-78,80-84H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,75,79)(H,85,86)(H,87,88)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67-,68-,69-,70+,71-,72-,73+,74+/m1/s1 C74H120NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23821 InChIKey KDCKMFKGBGABHN-BYNWCADDSA-K Marvin 26.1 7 2026-09-22 +CPD-23822 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23822 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-69(84-64(15)89)78(71(91)65(48-85)102-79)107-81-74(94)73(93)76(66(49-86)103-81)105-82-75(95)77(67(50-87)104-82)106-80-72(92)68(83-63(14)88)70(90)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,62,65-82,85-87,90-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,83,88)(H,84,89)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65-,66-,67-,68+,69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79-,80+,81+,82+/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23822 InChIKey WHLBHCDYCSSDIV-BLLCBPBSSA-J Marvin 26.1 7 2026-09-22 +CPD-23824 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@@H]1O C27H44N2O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23824 InChI InChI=1S/C27H46N2O19/c1-7-15(35)13(28-8(2)33)17(37)25(42-7)47-22-12(6-32)45-27(20(22)40)46-21-11(5-31)44-26(19(39)18(21)38)48-23-14(29-9(3)34)24(41)43-10(4-30)16(23)36/h7,10-27,30-32,35-41H,4-6H2,1-3H3,(H,28,33)(H,29,34)/p-2/t7-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20-,21+,22-,23-,24+,25+,26+,27+/m1/s1 C27H44N2O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23824 InChIKey XLUWRGSDBQHBCS-FFORCCPMSA-L Marvin 26.1 7 2026-09-22 +CPD-23825 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23825 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75+,76-,77+,78-,80+/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23825 InChIKey HFKRYYSKLDIQPY-JAUUHODXSA-I Marvin 26.1 7 2026-09-22 +CPD-23826 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23826 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)79(74(98)68(50-91)111-82)114-84-78(102)81(75(99)69(51-92)113-84)116-86(85(103)104)47-66(110-83-77(101)76(100)73(97)67(49-90)112-83)70(87-63(13)93)80(115-86)72(96)65(95)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77-,78-,79-,80-,81+,82-,83+,84+,86+/m1/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23826 InChIKey RRPUJMMSBJKXKJ-ZUSCLZBRSA-I Marvin 26.1 7 2026-09-22 +CPD-23827 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@]2(C[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]1O C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-23827 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-11(52-28-22(46)21(45)18(42)12(5-35)53-28)3-31(30(49)50,56-25(15)17(41)10(40)4-34)57-26-20(44)14(7-37)54-29(23(26)47)55-24-16(33-9(2)39)27(48)51-13(6-36)19(24)43/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12-,13-,14-,15-,16-,17-,18+,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+,29+,31+/m1/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-23827 InChIKey ZQRNTTSXGHANPI-IRJBCWFVSA-K Marvin 26.1 7 2026-09-22 +CPD-23829 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)C[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23829 InChI InChI=1S/C89H148N2O30P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-110-122(106,107)121-123(108,109)120-87-74(91-66(15)97)82(77(102)71(51-94)113-87)116-88-80(105)83(78(103)72(52-95)114-88)118-86-73(90-65(14)96)81(76(101)70(50-93)112-86)117-89-84(79(104)75(100)69(49-92)115-89)119-85-68(99)48-67(98)64(13)111-85/h26,28,30,32,34,36,38,40,42,44,46,64,67-89,92-95,98-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,90,96)(H,91,97)(H,106,107)(H,108,109)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t64-,67-,68-,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80+,81+,82+,83-,84+,85-,86-,87+,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23829 InChIKey DPFFOPRWUCRRDI-AJJYYTRQSA-J Marvin 26.1 7 2026-09-22 +CPD-23830 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23830 InChI InChI=1S/C85H141N3O27P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-106-116(102,103)115-117(104,105)114-84-72(88-65(15)95)80(75(98)68(50-91)109-84)111-83-71(87-64(14)94)79(74(97)67(49-90)108-83)112-85-78(101)81(76(99)69(51-92)110-85)113-82-70(86-63(13)93)77(100)73(96)66(48-89)107-82/h26,28,30,32,34,36,38,40,42,44,46,66-85,89-92,96-101H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,86,93)(H,87,94)(H,88,95)(H,102,103)(H,104,105)/p-5/b53-28-,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46-/t66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77-,78-,79-,80-,81+,82+,83-,84+,85+/m1/s1 C85H136N3O27P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23830 InChIKey OJSVTHRQJKBPEZ-XPJUCLJSSA-I Marvin 26.1 7 2026-09-22 +CPD-23831 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23831 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(78(106)70(51-98)118-89)122-88-73(93-65(14)101)84(77(105)69(50-97)117-88)123-91-82(110)86(124-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87)83(71(52-99)120-91)121-90-81(109)80(108)76(104)68(49-96)119-90/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28-,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80+,81-,82-,83+,84-,85-,86-,87+,88-,89+,90-,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23831 InChIKey OMXXRMOWKCKDHY-FZPZGDPQSA-I Marvin 26.1 7 2026-09-22 +CPD-23832 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23832 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)65-31-27(55)36(61-16(8-44)28(31)62-35-26(54)25(53)21(49)13(5-41)60-35)64-30-19(39-11(3)47)34(59-15(7-43)23(30)51)63-29-18(38-10(2)46)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34-,35-,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23832 InChIKey NCXCVNQVKUMSKZ-YCUMLZNMSA-K Marvin 26.1 7 2026-09-22 +CPD-23833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23833 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)96-76)99-77-72(89)71(88)73(65(49-82)97-77)98-75-66(78-61(13)83)70(87)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23833 InChIKey HZCBFFHKQKIJFE-OUCFCLJKSA-J Marvin 26.1 7 2026-09-22 +CPD-23834 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23834 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-83-76(98)74(96)78(67(50-89)107-83)108-80-68(84-62(13)90)72(94)77(66(49-88)106-80)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23834 InChIKey CBTOEOKMZFQVCP-SJNMROAVSA-J Marvin 26.1 7 2026-09-22 +CPD-23835 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23835 InChI InChI=1S/C88H146N2O31P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-110-122(106,107)121-123(108,109)120-85-71(90-64(14)97)83(73(99)66(48-92)111-85)119-88-79(105)75(101)81(68(50-94)115-88)116-84-70(89-63(13)96)74(100)80(67(49-93)113-84)117-87-78(104)76(102)82(69(51-95)114-87)118-86-77(103)72(98)65(47-91)112-86/h25,27,29,31,33,35,37,39,41,43,45,65-88,91-95,98-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,89,96)(H,90,97)(H,106,107)(H,108,109)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81+,82+,83-,84-,85-,86+,87+,88+/m1/s1 C88H142N2O31P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23835 InChIKey ZOOULQRTABCCOR-DXUJUXMISA-J Marvin 26.1 7 2026-09-22 +CPD-23836 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C33H54N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-23836 InChI InChI=1S/C33H56N2O25/c1-8(41)34-15-19(45)25(58-32-23(49)21(47)27(14(7-40)55-32)59-31-22(48)17(43)10(3-36)53-31)12(5-38)54-30(15)57-26-13(6-39)56-33(24(50)20(26)46)60-28-16(35-9(2)42)29(51)52-11(4-37)18(28)44/h10-33,36-40,43-51H,3-7H2,1-2H3,(H,34,41)(H,35,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29+,30-,31+,32+,33+/m1/s1 C33H54N2O25 -2 Marvin 26.1 7 2026-09-22 +CPD-23836 InChIKey NYRFECFQOZPICD-KSHBYEGHSA-L Marvin 26.1 7 2026-09-22 +CPD-23837 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23837 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68-,69+,70+,71-,72+,73-,74+,75-,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23837 InChIKey HEAUIDKMNWGNFQ-VFEVQIGWSA-J Marvin 26.1 7 2026-09-22 +CPD-23838 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23838 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(70(92)66(49-87)104-81)109-82-74(96)72(94)76(62(13)103-82)106-80-68(84-63(14)89)71(93)78(67(50-88)105-80)108-83-75(97)73(95)77(107-83)65(91)48-86/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77-,78-,79+,80-,81+,82-,83+/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23838 InChIKey ICCGVPFUOWHWOU-FRLBVOAISA-J Marvin 26.1 7 2026-09-22 +CPD-23839 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23839 InChI InChI=1S/C28H48N2O20/c1-7-21(17(39)19(41)27(44-7)50-24-14(30-9(3)35)25(43)45-11(5-32)15(24)37)47-26-13(29-8(2)34)16(38)23(12(6-33)46-26)49-28-20(42)18(40)22(48-28)10(36)4-31/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21-,22-,23-,24+,25+,26-,27-,28+/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23839 InChIKey DRPJGXKSFRATAB-HMJSXTHKSA-L Marvin 26.1 7 2026-09-22 +CPD-23840 SMILE CC([O-])=N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1N=C(C)[O-] C16H26N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-23840 InChI InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/p-2/t7-,8-,9+,10+,11-,12-,13-,14-,15-,16+/m1/s1 C16H26N2O11 -2 Marvin 26.1 7 2026-09-22 +CPD-23840 InChIKey FJGXDMQHNYEUHI-FZVFFMNZSA-L Marvin 26.1 7 2026-09-22 +CPD-23841 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23841 InChI InChI=1S/C85H141N3O26P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-106-115(101,102)114-116(103,104)113-83-72(88-66(16)93)81(75(96)67(49-89)108-83)112-82-71(87-65(15)92)76(97)80(68(50-90)109-82)111-85-79(100)78(99)74(95)69(110-85)51-105-84-77(98)70(86-64(14)91)73(94)63(13)107-84/h27,29,31,33,35,37,39,41,43,45,47,63,67-85,89-90,94-100H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,86,91)(H,87,92)(H,88,93)(H,101,102)(H,103,104)/p-5/b53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,67-,68-,69-,70+,71-,72-,73+,74-,75-,76-,77-,78+,79-,80+,81-,82-,83-,84-,85-/m1/s1 C85H136N3O26P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23841 InChIKey XZMZMJWAUCBZBA-CLORKPEVSA-I Marvin 26.1 7 2026-09-22 +CPD-23842 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23842 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-115-126(110,111)125-127(112,113)124-88-74(94-67(16)100)85(78(104)69(50-96)117-88)122-87-73(93-66(15)99)79(105)84(70(51-97)119-87)121-90-83(109)81(107)77(103)71(120-90)52-114-91-86(72(92-65(14)98)75(101)64(13)116-91)123-89-82(108)80(106)76(102)68(49-95)118-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-97,101-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,98)(H,93,99)(H,94,100)(H,110,111)(H,112,113)/p-5/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76-,77-,78-,79-,80+,81+,82-,83-,84+,85-,86-,87-,88-,89+,90-,91-/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23842 InChIKey OZVNZTWYDCFDHL-AKNQNMAJSA-I Marvin 26.1 7 2026-09-22 +CPD-23843 SMILE C[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-22 +CPD-23843 InChI InChI=1S/C36H61N3O25/c1-9-20(46)17(37-10(2)43)31(64-34-27(53)25(51)21(47)13(5-40)59-34)36(57-9)56-8-16-22(48)26(52)28(54)35(61-16)62-29-15(7-42)60-33(18(24(29)50)38-11(3)44)63-30-19(39-12(4)45)32(55)58-14(6-41)23(30)49/h9,13-36,40-42,46-55H,5-8H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21-,22-,23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+,35-,36-/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-22 +CPD-23843 InChIKey ALLCWLAZSAYUIT-HEFJOWIDSA-K Marvin 26.1 7 2026-09-22 +CPD-23844 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23844 InChI InChI=1S/C76H126N2O21P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-92-100(88,89)99-101(90,91)98-75-67(78-62(14)83)73(69(85)64(48-80)93-75)97-74-66(77-61(13)82)70(86)72(65(49-81)95-74)96-76-71(87)68(84)63(47-79)94-76/h25,27,29,31,33,35,37,39,41,43,45,63-76,79-81,84-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,77,82)(H,78,83)(H,88,89)(H,90,91)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76+/m1/s1 C76H122N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23844 InChIKey UZVVELNFPVMGDK-KOHFLBNDSA-J Marvin 26.1 7 2026-09-22 +CPD-23845 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-22 +CPD-23845 InChI InChI=1S/C87H144N4O27P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-109-119(105,106)118-120(107,108)117-85-74(90-67(16)98)82(75(99)69(50-93)111-85)116-84-73(89-66(15)97)77(101)80(70(51-94)112-84)114-87-79(103)81(71(52-95)113-87)115-86-78(102)76(100)72(64(13)110-86)91-83(104)68(49-92)88-65(14)96/h27,29,31,33,35,37,39,41,43,45,47,64,68-82,84-87,92-95,99-103H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,88,96)(H,89,97)(H,90,98)(H,91,104)(H,105,106)(H,107,108)/p-6/b54-29-,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68+,69-,70-,71-,72-,73-,74-,75-,76+,77-,78-,79-,80+,81-,82-,84-,85-,86+,87+/m1/s1 C87H138N4O27P2 -6 Marvin 26.1 7 2026-09-22 +CPD-23845 InChIKey QKTLOHWGCXJKNT-ASZPUYBPSA-H Marvin 26.1 7 2026-09-22 +CPD-23846 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23846 InChI InChI=1S/C21H34N4O17P2/c1-8-5-25(21(33)24-18(8)31)14-4-12(28)13(40-14)7-38-43(34,35)42-44(36,37)41-20-17(30)16(29)15(9(2)39-20)23-19(32)11(6-26)22-10(3)27/h5,9,11-17,20,26,28-30H,4,6-7H2,1-3H3,(H,22,27)(H,23,32)(H,34,35)(H,36,37)(H,24,31,33)/p-5/t9-,11+,12+,13-,14-,15-,16+,17-,20-/m1/s1 C21H29N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23846 InChIKey AXPCLHKWRIIHOK-FXMQSRSKSA-I Marvin 26.1 7 2026-09-22 +CPD-23847 SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](CO)N=C(C)[O-] C32H50N4O21 -4 Marvin 26.1 7 2026-09-22 +CPD-23847 InChI InChI=1S/C32H54N4O21/c1-9-17(36-28(49)13(5-37)33-10(2)41)21(45)23(47)31(51-9)56-26-16(8-40)54-32(24(26)48)55-25-15(7-39)53-30(18(22(25)46)34-11(3)42)57-27-19(35-12(4)43)29(50)52-14(6-38)20(27)44/h9,13-27,29-32,37-40,44-48,50H,5-8H2,1-4H3,(H,33,41)(H,34,42)(H,35,43)(H,36,49)/p-4/t9-,13+,14-,15-,16-,17-,18-,19-,20-,21+,22-,23-,24-,25+,26-,27-,29+,30-,31+,32+/m1/s1 C32H50N4O21 -4 Marvin 26.1 7 2026-09-22 +CPD-23847 InChIKey SRTCFRHNRBFZGN-PRGJDCQBSA-J Marvin 26.1 7 2026-09-22 +CPD-23848 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1O C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23848 InChI InChI=1S/C79H131N3O21P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(92,93)103-105(94,95)102-79-70(82-65(16)87)76(73(90)67(50-84)99-79)101-78-69(81-64(15)86)75(71(88)62(13)97-78)100-77-68(80-63(14)85)74(91)72(89)66(49-83)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,83-84,88-91H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,85)(H,81,86)(H,82,87)(H,92,93)(H,94,95)/p-5/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69-,70+,71-,72+,73+,74+,75-,76+,77+,78+,79+/m0/s1 C79H126N3O21P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23848 InChIKey VFJFYADHUCSEHZ-OMDMYKCZSA-I Marvin 26.1 7 2026-09-22 +CPD-23849 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-22 +CPD-23849 InChI InChI=1S/C92H153N5O27P2/c1-55(2)30-20-31-56(3)32-21-33-57(4)34-22-35-58(5)36-23-37-59(6)38-24-39-60(7)40-25-41-61(8)42-26-43-62(9)44-27-45-63(10)46-28-47-64(11)48-29-49-65(12)50-51-116-125(111,112)124-126(113,114)123-91-79(96-72(19)102)87(82(106)73(53-98)119-91)122-90-78(95-71(18)101)86(80(104)69(16)118-90)121-89-77(94-70(17)100)84(108)81(105)74(120-89)54-115-92-85(109)83(107)76(68(15)117-92)97-88(110)67(14)93-75(103)52-66(13)99/h30,32,34,36,38,40,42,44,46,48,50,66-69,73-74,76-87,89-92,98-99,104-109H,20-29,31,33,35,37,39,41,43,45,47,49,51-54H2,1-19H3,(H,93,103)(H,94,100)(H,95,101)(H,96,102)(H,97,110)(H,111,112)(H,113,114)/p-7/b56-32+,57-34+,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-,64-48-,65-50-/t66-,67+,68+,69-,73+,74+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85+,86-,87+,89+,90+,91+,92-/m0/s1 C92H146N5O27P2 -7 Marvin 26.1 7 2026-09-22 +CPD-23849 InChIKey IGYQTGFRBJBTHE-RRCBJEMQSA-G Marvin 26.1 7 2026-09-22 +CPD-23850 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H]1O C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23850 InChI InChI=1S/C23H38N4O17P2/c1-9-7-27(23(35)26-20(9)33)16-6-13(29)14(42-16)8-40-45(36,37)44-46(38,39)43-22-19(32)18(31)17(12(4)41-22)25-21(34)11(3)24-15(30)5-10(2)28/h7,10-14,16-19,22,28-29,31-32H,5-6,8H2,1-4H3,(H,24,30)(H,25,34)(H,36,37)(H,38,39)(H,26,33,35)/p-5/t10-,11+,12+,13-,14+,16+,17+,18-,19+,22+/m0/s1 C23H33N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23850 InChIKey QHHQRHUWEPSEKH-ZHPFRDCNSA-I Marvin 26.1 7 2026-09-22 +CPD-23851 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=O C7H11NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-23851 InChI InChI=1S/C7H13NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H,8,10)(H,11,12)/p-2/t4-,5+/m0/s1 C7H11NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-23851 InChIKey BVMJUNHDYIMPBW-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +CPD-23852 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C37H58N5O21 -5 Marvin 26.1 7 2026-09-22 +CPD-23852 InChI InChI=1S/C37H63N5O21/c1-11(44)8-20(48)38-12(2)33(55)42-21-13(3)58-37(30(54)28(21)52)57-10-19-26(50)29(53)22(39-15(5)45)35(61-19)63-32-24(41-17(7)47)36(59-14(4)25(32)49)62-31-23(40-16(6)46)34(56)60-18(9-43)27(31)51/h11-14,18-19,21-32,34-37,43-44,49-54,56H,8-10H2,1-7H3,(H,38,48)(H,39,45)(H,40,46)(H,41,47)(H,42,55)/p-5/t11-,12+,13+,14-,18+,19+,21+,22+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,34-,35+,36+,37-/m0/s1 C37H58N5O21 -5 Marvin 26.1 7 2026-09-22 +CPD-23852 InChIKey CMKWZNPKKNPEMF-AKUTYTMQSA-I Marvin 26.1 7 2026-09-22 +CPD-23853 SMILE C[C@H](O)CC([O-])=N[C@H](C)C([O-])=N[C@@H]1[C@@H](C)O[C@H](OC[C@H]2O[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](O)[C@@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H](N=C(C)[O-])[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C39H60N5O22 -5 Marvin 26.1 7 2026-09-22 +CPD-23853 InChI InChI=1S/C39H65N5O22/c1-12(45)9-22(50)40-13(2)35(57)44-23-14(3)61-39(32(56)30(23)54)60-11-20-28(52)31(55)24(41-16(5)46)37(64-20)66-34-26(43-18(7)48)38(62-15(4)27(34)51)65-33-25(42-17(6)47)36(58)63-21(29(33)53)10-59-19(8)49/h12-15,20-21,23-34,36-39,45,51-56,58H,9-11H2,1-8H3,(H,40,50)(H,41,46)(H,42,47)(H,43,48)(H,44,57)/p-5/t12-,13+,14+,15-,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31+,32+,33+,34-,36-,37+,38+,39-/m0/s1 C39H60N5O22 -5 Marvin 26.1 7 2026-09-22 +CPD-23853 InChIKey CSYSSWMVNHNRLH-XCWCNGSUSA-I Marvin 26.1 7 2026-09-22 +CPD-23854 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23854 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(69(85)65(49-81)96-76)98-77-72(88)71(87)73(61(13)94-77)97-75-66(78-62(14)82)70(86)68(84)64(48-80)95-75/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75+,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23854 InChIKey HEAUIDKMNWGNFQ-WSWMWAMBSA-J Marvin 26.1 7 2026-09-22 +CPD-23855 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23855 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(98,99)111-113(100,101)110-81-69(85-64(15)90)79(72(93)67(50-88)105-81)108-82-76(97)74(95)77(62(13)103-82)107-80-68(84-63(14)89)78(71(92)66(49-87)104-80)109-83-75(96)73(94)70(91)65(48-86)106-83/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-88,91-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,89)(H,85,90)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75+,76+,77-,78+,79+,80+,81+,82-,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23855 InChIKey LXSDYYPVXNJYMX-BRSGNTLNSA-J Marvin 26.1 7 2026-09-22 +CPD-23856 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23856 InChI InChI=1S/C28H48N2O20/c1-7-22(19(40)21(42)27(44-7)49-23-13(29-8(2)34)25(43)45-11(5-32)16(23)37)48-26-14(30-9(3)35)24(17(38)12(6-33)46-26)50-28-20(41)18(39)15(36)10(4-31)47-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/p-2/t7-,10+,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22-,23+,24+,25+,26+,27-,28-/m0/s1 C28H46N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23856 InChIKey WIRQLKFOLJUHOP-CSGNPEOSSA-L Marvin 26.1 7 2026-09-22 +CPD-23857 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23857 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67-,68+,69+,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23857 InChIKey WEOMLABQFSVBKP-WQZYXMGSSA-K Marvin 26.1 7 2026-09-22 +CPD-23858 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23858 InChI InChI=1S/C17H27N3O15P2/c1-7-4-20(17(26)19-15(7)25)11-3-9(22)10(33-11)5-31-36(27,28)35-37(29,30)34-16-14(24)12(18-6-21)13(23)8(2)32-16/h4,6,8-14,16,22-24H,3,5H2,1-2H3,(H,18,21)(H,27,28)(H,29,30)(H,19,25,26)/p-4/t8-,9+,10-,11-,12+,13+,14-,16-/m1/s1 C17H23N3O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23858 InChIKey XDTNOGIJZRWAPO-KYQZRJCOSA-J Marvin 26.1 7 2026-09-22 +CPD-23859 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23859 InChI InChI=1S/C82H136N2O26P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-101-111(97,98)110-112(99,100)109-79-68(84-63(14)89)76(70(91)64(47-85)103-79)106-81-74(95)78(72(93)65(48-86)104-81)108-82-75(96)77(71(92)66(49-87)105-82)107-80-73(94)67(83-50-88)69(90)62(13)102-80/h25,27,29,31,33,35,37,39,41,43,45,50,62,64-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73-,74-,75+,76-,77+,78+,79-,80-,81+,82+/m1/s1 C82H132N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23859 InChIKey MOWOFPPRZYOOEL-XTQRPPKHSA-J Marvin 26.1 7 2026-09-22 +CPD-23860 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H]2O)[C@H](O)[C@@H](N=C[O-])[C@H]1O C27H44N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23860 InChI InChI=1S/C27H46N2O20/c1-7-14(35)12(28-6-33)18(39)25(43-7)48-22-16(37)11(5-32)46-27(20(22)41)49-23-17(38)10(4-31)45-26(19(23)40)47-21-13(29-8(2)34)24(42)44-9(3-30)15(21)36/h6-7,9-27,30-32,35-42H,3-5H2,1-2H3,(H,28,33)(H,29,34)/p-2/t7-,9-,10-,11-,12+,13-,14+,15-,16-,17-,18-,19-,20+,21-,22+,23+,24-,25-,26+,27+/m1/s1 C27H44N2O20 -2 Marvin 26.1 7 2026-09-22 +CPD-23860 InChIKey MOHUIUCZNLPBMO-JWCWTDENSA-L Marvin 26.1 7 2026-09-22 +CPD-23863 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23863 InChI InChI=1S/C87H145N5O23P2/c1-55(2)29-19-30-56(3)31-20-32-57(4)33-21-34-58(5)35-22-36-59(6)37-23-38-60(7)39-24-40-61(8)41-25-42-62(9)43-26-44-63(10)45-27-46-64(11)47-28-48-65(12)49-50-108-116(104,105)115-117(106,107)114-85-78(91-71(18)97)82(81(101)75(54-93)110-85)111-84-79(89-69(16)88)83(80(100)68(15)109-84)113-87(86(102)103)53-73(98)77(92-76(99)51-66(13)94)74(112-87)52-72(67(14)95)90-70(17)96/h29,31,33,35,37,39,41,43,45,47,49,66-68,72-75,77-85,93-95,98,100-101H,19-28,30,32,34,36,38,40,42,44,46,48,50-54H2,1-18H3,(H2,88,89)(H,90,96)(H,91,97)(H,92,99)(H,102,103)(H,104,105)(H,106,107)/p-5/b56-31+,57-33+,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-,65-49-/t66-,67?,68+,72?,73-,74?,75-,77+,78-,79+,80-,81-,82-,83+,84+,85-,87-/m1/s1 C87H140N5O23P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23863 InChIKey WFPZAIVNFKAYKA-HLCNVQFXSA-I Marvin 26.1 7 2026-09-22 +CPD-23864 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C25H35N5O16P -5 Marvin 26.1 7 2026-09-22 +CPD-23864 InChI InChI=1S/C25H40N5O16P/c1-10(31)6-18(35)29-19-14(34)8-25(23(38)39,45-15(19)7-13(11(2)32)27-12(3)33)46-47(41,42)43-9-16-20(36)21(37)22(44-16)30-5-4-17(26)28-24(30)40/h4-5,10-11,13-16,19-22,31-32,34,36-37H,6-9H2,1-3H3,(H,27,33)(H,29,35)(H,38,39)(H,41,42)(H2,26,28,40)/p-5/t10-,11?,13?,14-,15?,16-,19+,20-,21-,22-,25-/m1/s1 C25H35N5O16P -5 Marvin 26.1 7 2026-09-22 +CPD-23864 InChIKey LEKGJGFKLOEIHL-AVCLDQLWSA-I Marvin 26.1 7 2026-09-22 +CPD-23865 SMILE C[C@@H](O)CC([O-])=N[C@H]1[C@H](O)C[C@](O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@H]2NC(C)=[NH2+])(OC1CC(N=C(C)[O-])C(C)O)C([O-])=O C32H52N5O17 -3 Marvin 26.1 7 2026-09-22 +CPD-23865 InChI InChI=1S/C32H55N5O17/c1-11(39)7-21(44)37-22-18(43)9-32(31(48)49,53-19(22)8-17(12(2)40)35-15(5)41)54-28-24(34-14(4)33)30(50-13(3)25(28)45)52-27-23(36-16(6)42)29(47)51-20(10-38)26(27)46/h11-13,17-20,22-30,38-40,43,45-47H,7-10H2,1-6H3,(H2,33,34)(H,35,41)(H,36,42)(H,37,44)(H,48,49)/p-3/t11-,12?,13+,17?,18-,19?,20-,22+,23-,24+,25-,26-,27-,28+,29+,30+,32-/m1/s1 C32H52N5O17 -3 Marvin 26.1 7 2026-09-22 +CPD-23865 InChIKey DQEGTTUHNGEWJV-ANYPZTFOSA-K Marvin 26.1 7 2026-09-22 +CPD-23866 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C75H122NO20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23866 InChI InChI=1S/C75H125NO20P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-89-97(85,86)96-98(87,88)95-73-64(76-62(15)78)71(67(81)63(48-77)92-73)93-75-72(69(83)66(80)61(14)91-75)94-74-70(84)68(82)65(79)60(13)90-74/h26,28,30,32,34,36,38,40,42,44,46,60-61,63-75,77,79-84H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,76,78)(H,85,86)(H,87,88)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,61-,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75-/m0/s1 C75H122NO20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23866 InChIKey FZENLKJRGIUNSR-MNVCLICSSA-K Marvin 26.1 7 2026-09-22 +CPD-23867 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C81H132NO24P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23867 InChI InChI=1S/C81H135NO24P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-107(93,94)106-108(95,96)105-78-66(82-64(16)84)75(70(88)65(49-83)101-78)102-81-77(72(90)68(86)62(14)100-81)104-80-74(92)76(69(87)63(15)99-80)103-79-73(91)71(89)67(85)61(13)98-79/h27,29,31,33,35,37,39,41,43,45,47,61-63,65-81,83,85-92H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,82,84)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-,60-47-/t61-,62-,63-,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-/m0/s1 C81H132NO24P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23867 InChIKey TXOUGIKWMFBDPU-UVIPGFJASA-K Marvin 26.1 7 2026-09-22 +CPD-23868 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C87H142NO28P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23868 InChI InChI=1S/C87H145NO28P2/c1-51(2)28-18-29-52(3)30-19-31-53(4)32-20-33-54(5)34-21-35-55(6)36-22-37-56(7)38-23-39-57(8)40-24-41-58(9)42-25-43-59(10)44-26-45-60(11)46-27-47-61(12)48-49-105-117(101,102)116-118(103,104)115-83-68(88-66(17)90)79(73(95)67(50-89)110-83)111-86-81(75(97)70(92)63(14)108-86)114-85-78(100)80(72(94)65(16)107-85)112-87-82(76(98)71(93)64(15)109-87)113-84-77(99)74(96)69(91)62(13)106-84/h28,30,32,34,36,38,40,42,44,46,48,62-65,67-87,89,91-100H,18-27,29,31,33,35,37,39,41,43,45,47,49-50H2,1-17H3,(H,88,90)(H,101,102)(H,103,104)/p-3/b52-30+,53-32+,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-,61-48-/t62-,63-,64-,65-,67+,68+,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84-,85-,86-,87-/m0/s1 C87H142NO28P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23868 InChIKey RGIBLGVTNYMSNL-PYEIRFLUSA-K Marvin 26.1 7 2026-09-22 +CPD-23869 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2N=C(C)[O-])C([O-])=N)[C@H](O)[C@H]1O C95H152N3O33P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23869 InChI InChI=1S/C95H157N3O33P2/c1-52(2)29-19-30-53(3)31-20-32-54(4)33-21-34-55(5)35-22-36-56(6)37-23-38-57(7)39-24-40-58(8)41-25-42-59(9)43-26-44-60(10)45-27-46-61(11)47-28-48-62(12)49-50-118-132(114,115)131-133(116,117)130-91-71(98-68(18)101)83(76(106)69(51-99)123-91)124-93-87(79(109)73(103)63(13)120-93)128-92-82(112)84(75(105)66(16)119-92)125-94-88(80(110)74(104)64(14)121-94)129-95-86(78(108)72(102)65(15)122-95)127-90-70(97-67(17)100)77(107)81(111)85(126-90)89(96)113/h29,31,33,35,37,39,41,43,45,47,49,63-66,69-88,90-95,99,102-112H,19-28,30,32,34,36,38,40,42,44,46,48,50-51H2,1-18H3,(H2,96,113)(H,97,100)(H,98,101)(H,114,115)(H,116,117)/p-5/b53-31+,54-33+,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-,62-49-/t63-,64-,65-,66-,69+,70+,71+,72-,73-,74-,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88+,90+,91+,92-,93-,94-,95-/m0/s1 C95H152N3O33P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23869 InChIKey UAERJQXBYSYYBN-ZMSBVHAASA-I Marvin 26.1 7 2026-09-22 +CPD-23870 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O)C([O-])=N C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23870 InChI InChI=1S/C17H26N4O17P2/c1-5(22)19-8-10(25)11(26)13(14(18)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(24)12(27)15(35-6)21-3-2-7(23)20-17(21)29/h2-3,6,8-13,15-16,24-27H,4H2,1H3,(H2,18,28)(H,19,22)(H,30,31)(H,32,33)(H,20,23,29)/p-5/t6-,8-,9-,10-,11-,12-,13+,15-,16-/m1/s1 C17H21N4O17P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23870 InChIKey YSURFBWOKYZUIQ-NEWILNOBSA-I Marvin 26.1 7 2026-09-22 +CPD-23871 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2N=C(C)[O-])C([O-])=N)[C@H](O)[C@H]1O C40H64N3O27 -3 Marvin 26.1 7 2026-09-22 +CPD-23871 InChI InChI=1S/C40H67N3O27/c1-8-18(48)24(54)32(38(61-8)65-28-16(43-13(6)46)35(59)64-14(7-44)21(28)51)69-37-27(57)29(20(50)11(4)60-37)66-39-33(25(55)19(49)9(2)62-39)70-40-31(23(53)17(47)10(3)63-40)68-36-15(42-12(5)45)22(52)26(56)30(67-36)34(41)58/h8-11,14-33,35-40,44,47-57,59H,7H2,1-6H3,(H2,41,58)(H,42,45)(H,43,46)/p-3/t8-,9-,10-,11-,14+,15+,16+,17-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32+,33+,35+,36+,37-,38-,39-,40-/m0/s1 C40H64N3O27 -3 Marvin 26.1 7 2026-09-22 +CPD-23871 InChIKey NPZOUAVSDQOOQA-GSBWTLFYSA-K Marvin 26.1 7 2026-09-22 +CPD-23872 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23872 InChI InChI=1S/C71H118N2O17P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-85-91(81,82)90-92(83,84)89-71-65(73-61(14)77)68(80)69(63(48-75)87-71)88-70-64(72-60(13)76)67(79)66(78)62(47-74)86-70/h25,27,29,31,33,35,37,39,41,43,45,62-71,74-75,78-80H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,72,76)(H,73,77)(H,81,82)(H,83,84)/p-4/b50-27-,51-29-,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71-/m1/s1 C71H114N2O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23872 InChIKey CALMUTCFVFZDOC-JSCINORDSA-J Marvin 26.1 7 2026-09-22 +CPD-23873 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23873 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-66(78-61(13)83)70(87)73(65(49-82)97-76)98-75-67(79-62(14)84)74(69(86)64(48-81)95-75)99-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27-,52-29-,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,75+,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23873 InChIKey ZQTVXLAUDNTQFF-NUNKOEIXSA-J Marvin 26.1 7 2026-09-22 +CPD-23874 SMILE CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23874 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-68(84-62(13)90)72(94)77(66(49-88)106-81)108-80-69(85-63(14)91)79(71(93)65(48-87)104-80)110-83-76(98)74(96)78(67(50-89)107-83)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74-,75+,76+,77-,78-,79-,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23874 InChIKey IPBBZJQLXKDETD-SHYWYDANSA-J Marvin 26.1 7 2026-09-22 +CPD-23875 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2N=C(C)[O-])[C@@H]1O C28H46N2O21 -2 Marvin 26.1 7 2026-09-22 +CPD-23875 InChI InChI=1S/C28H48N2O21/c1-7(35)29-13-17(39)22(11(5-33)45-25(13)44)49-26-14(30-8(2)36)24(16(38)10(4-32)46-26)51-28-21(43)19(41)23(12(6-34)48-28)50-27-20(42)18(40)15(37)9(3-31)47-27/h9-28,31-34,37-44H,3-6H2,1-2H3,(H,29,35)(H,30,36)/p-2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20+,21+,22-,23-,24-,25-,26+,27+,28-/m1/s1 C28H46N2O21 -2 Marvin 26.1 7 2026-09-22 +CPD-23875 InChIKey JMHHKOUKARPASK-IHPLSAAGSA-L Marvin 26.1 7 2026-09-22 +CPD-23877 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]3N=C(C)[O-])[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](OC(C)=O)[C@@H]1OC(C)=O C32H50N2O22 -2 Marvin 26.1 7 2026-09-22 +CPD-23877 InChI InChI=1S/C32H52N2O22/c1-9-24(49-12(4)40)27(50-13(5)41)23(46)31(48-9)56-28-22(45)19(42)14(6-35)53-32(28)55-26-18(34-11(3)39)30(52-16(8-37)21(26)44)54-25-17(33-10(2)38)29(47)51-15(7-36)20(25)43/h9,14-32,35-37,42-47H,6-8H2,1-5H3,(H,33,38)(H,34,39)/p-2/t9-,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,31-,32-/m0/s1 C32H50N2O22 -2 Marvin 26.1 7 2026-09-22 +CPD-23877 InChIKey YRUJIJVQPWRJHK-OIHVICFESA-L Marvin 26.1 7 2026-09-22 +CPD-23878 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C39H57N8O23P -10 Marvin 26.1 7 2026-09-22 +CPD-23878 InChI 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InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(67(82)63(48-78)92-73)94-75-70(85)72(65(80)60(13)91-75)95-74-69(84)68(83)66(81)62(47-77)93-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75-/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23881 InChIKey MPCWGQRXGLQCKZ-MAAHUYHZSA-K Marvin 26.1 7 2026-09-22 +CPD-23882 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23882 InChI InChI=1S/C83H138N2O26P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-103-112(98,99)111-113(100,101)110-81-69(85-64(15)89)78(73(93)66(49-87)106-81)108-83-77(97)79(70(90)62(13)104-83)109-82-76(96)75(95)72(92)67(107-82)50-102-80-68(84-63(14)88)74(94)71(91)65(48-86)105-80/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,86-87,90-97H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,88)(H,85,89)(H,98,99)(H,100,101)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,65+,66+,67+,68+,69+,70+,71-,72+,73-,74+,75-,76-,77-,78+,79+,80-,81+,82+,83-/m0/s1 C83H134N2O26P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23882 InChIKey PBVQDPGTKNFDPX-ZSEPXCIKSA-J Marvin 26.1 7 2026-09-22 +CPD-23883 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23883 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-111-122(106,107)121-123(108,109)120-86-71(91-66(16)95)83(76(100)68(50-93)115-86)118-89-81(105)84(73(97)64(14)113-89)119-88-80(104)78(102)74(98)69(116-88)51-110-85-70(90-65(15)94)82(75(99)67(49-92)114-85)117-87-79(103)77(101)72(96)63(13)112-87/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-93,96-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,94)(H,91,95)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77+,78-,79-,80-,81-,82+,83+,84+,85-,86+,87-,88+,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23883 InChIKey ODJSRLSBAULSKR-QLIIMANGSA-J Marvin 26.1 7 2026-09-22 +CPD-23884 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23884 InChI InChI=1S/C34H58N2O24/c1-8-17(41)22(46)24(48)32(53-8)59-28-16(36-11(4)40)31(56-13(6-38)21(28)45)52-7-14-19(43)23(47)25(49)33(57-14)60-29-18(42)9(2)54-34(26(29)50)58-27-15(35-10(3)39)30(51)55-12(5-37)20(27)44/h8-9,12-34,37-38,41-51H,5-7H2,1-4H3,(H,35,39)(H,36,40)/p-2/t8-,9-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23884 InChIKey HPDAZJFIKKUGAY-DGJDTNOESA-L Marvin 26.1 7 2026-09-22 +CPD-23885 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OC[C@H]3O[C@H](O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H]4O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]1O C42H68N2O30 -2 Marvin 26.1 7 2026-09-22 +CPD-23885 InChI InChI=1S/C42H70N2O30/c1-10-21(51)26(56)28(58)39(64-10)72-33-20(44-13(4)49)38(68-16(7-46)24(33)54)63-9-18-25(55)36(66-14(5)50)31(61)42(70-18)74-35-22(52)11(2)65-41(30(35)60)73-34-19(43-12(3)48)37(62)67-17(8-47)32(34)71-40-29(59)27(57)23(53)15(6-45)69-40/h10-11,15-42,45-47,51-62H,6-9H2,1-5H3,(H,43,48)(H,44,49)/p-2/t10-,11-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33+,34+,35+,36-,37+,38-,39-,40-,41-,42+/m0/s1 C42H68N2O30 -2 Marvin 26.1 7 2026-09-22 +CPD-23885 InChIKey CNPRDONARPBIKA-DHEKXJRNSA-L Marvin 26.1 7 2026-09-22 +CPD-23886 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23886 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69+/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23886 InChIKey WZXSCLOEBAZOTJ-APQXPQQTSA-K Marvin 26.1 7 2026-09-22 +CPD-23887 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23887 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23887 InChIKey MCHXEAJGYJVKIO-KTJDKCKJSA-K Marvin 26.1 7 2026-09-22 +CPD-23888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23888 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-100-110(96,97)109-111(98,99)108-78-66(82-61(13)87)75(70(91)65(49-86)101-78)105-80-77(73(94)69(90)63(47-84)103-80)107-81-76(72(93)68(89)64(48-85)104-81)106-79-74(95)71(92)67(88)62(46-83)102-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-86,88-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,87)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75-,76+,77+,78-,79-,80+,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23888 InChIKey GZRRFGKRKAJNNZ-LHCVABMASA-K Marvin 26.1 7 2026-09-22 +CPD-23889 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-23889 InChI InChI=1S/C26H45NO21/c1-6(32)27-11-20(15(36)10(5-31)42-23(11)41)46-25-22(18(39)14(35)8(3-29)44-25)48-26-21(17(38)13(34)9(4-30)45-26)47-24-19(40)16(37)12(33)7(2-28)43-24/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +CPD-23889 InChIKey SKPJUNOTTXNFEX-BBWYHYPRSA-M Marvin 26.1 7 2026-09-22 +CPD-23890 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23890 InChI InChI=1S/C32H55NO26/c1-7(39)33-13-24(17(43)11(5-37)51-28(13)50)56-32-27(25(18(44)12(6-38)55-32)57-29-22(48)19(45)14(40)8(2-34)52-29)59-31-26(21(47)16(42)10(4-36)54-31)58-30-23(49)20(46)15(41)9(3-35)53-30/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31-,32+/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23890 InChIKey PABWHNBYOHQNGR-UQQHLPAKSA-M Marvin 26.1 7 2026-09-22 +CPD-23891 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23891 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71+,72-,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23891 InChIKey PGOLTABEHJUOKW-IRTJAXBVSA-K Marvin 26.1 7 2026-09-22 +CPD-23892 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23892 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74-,75-,76-,77+,78-,79+,80+,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23892 InChIKey SWPJAOJNEOJQBN-ROYHWACGSA-J Marvin 26.1 7 2026-09-22 +CPD-23893 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H]4N=C(C)[O-])[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23893 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)85(77(105)69(50-97)118-89)123-90-81(109)80(108)83(71(52-99)120-90)121-91-82(110)86(78(106)70(51-98)119-91)124-88-73(93-65(14)101)84(76(104)68(49-96)117-88)122-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81-,82-,83+,84-,85-,86+,87-,88+,89-,90+,91-/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23893 InChIKey POVKLUAEPGQLOP-NQFLUQNKSA-I Marvin 26.1 7 2026-09-22 +CPD-23894 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23894 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)63-30-19(39-11(3)47)34(59-14(6-42)22(30)50)65-31-23(51)15(7-43)60-36(27(31)55)62-28-16(8-44)61-35(26(54)25(28)53)64-29-18(38-10(2)46)32(56)57-13(5-41)21(29)49/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23+,24-,25-,26-,27-,28+,29-,30-,31+,32-,33-,34+,35+,36-/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23894 InChIKey BZCSVBKHOFRTIR-ZDYDIQCKSA-K Marvin 26.1 7 2026-09-22 +CPD-23896 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23896 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(17(45)12(4-38)55-30(15)53)61-34-23(51)20(48)26(59-34)11(44)7-54-31-16(36-9(2)42)29(18(46)13(5-39)56-31)62-32-24(52)21(49)27(14(6-40)57-32)60-33-22(50)19(47)25(58-33)10(43)3-37/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16+,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32-,33-,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23896 InChIKey DTYLRJAFSGJRRX-MKAJGMTRSA-L Marvin 26.1 7 2026-09-22 +CPD-23897 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23897 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68+,69-,70-,71-,72+,73-,74-,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23897 InChIKey WEOMLABQFSVBKP-AGYUAXGUSA-K Marvin 26.1 7 2026-09-22 +CPD-23898 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C80H130NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23898 InChI 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@@H](O)[C@H](NC(C)=O)[C@@H](C)O[C@@H]4O[C@@H]4[C@H](O)[C@H](C)O[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@@H](O)[C@H](NC(C)=O)[C@@H](C)O[C@@H]7O[C@@H]7[C@H](O)[C@H](C)O[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@H](O[C@@H]9[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@@H]9O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)O[C@@H]8CO)[C@H]7O)O[C@H](CO)[C@@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)O[C@@H]5CO)[C@H]4O)O[C@H](CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](NC(C)=O)[C@H](O)[C@@H]2O[*])[C@@H]1O C157H257N6O76P2R -2 Marvin 26.1 7 2026-09-22 +CPD-23916 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23916 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23916 InChIKey PGOLTABEHJUOKW-WOOXDRRYSA-K Marvin 26.1 7 2026-09-22 +CPD-23917 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23917 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(72(94)66(49-88)105-81)109-83-79(110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80)76(98)77(67(50-89)107-83)108-82-75(97)74(96)71(93)65(48-87)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74+,75-,76+,77-,78-,79-,80+,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23917 InChIKey VAWVKHBARPOXRR-XZZKPLRESA-J Marvin 26.1 7 2026-09-22 +CPD-23918 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23918 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-112-124(108,109)123-125(110,111)122-86-71(91-64(14)98)83(74(101)67(49-94)114-86)120-89-84(121-85-70(90-63(13)97)75(102)72(99)65(47-92)113-85)80(107)82(69(51-96)117-89)119-88-79(106)77(104)81(68(50-95)116-88)118-87-78(105)76(103)73(100)66(48-93)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-96,99-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,97)(H,91,98)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75-,76+,77-,78-,79-,80+,81+,82-,83-,84-,85+,86-,87+,88+,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23918 InChIKey FVLUMGNKHORNGW-FTVCJHJSSA-J Marvin 26.1 7 2026-09-22 +CPD-23919 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23919 InChI InChI=1S/C34H58N2O26/c1-8(42)35-15-20(47)17(44)10(3-37)55-31(15)62-29-25(52)27(14(7-41)58-34(29)61-28-16(36-9(2)43)30(53)54-12(5-39)19(28)46)60-33-24(51)22(49)26(13(6-40)57-33)59-32-23(50)21(48)18(45)11(4-38)56-32/h10-34,37-41,44-53H,3-7H2,1-2H3,(H,35,42)(H,36,43)/p-2/t10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32+,33+,34+/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23919 InChIKey MBUKHIOANFZSMX-LUWMPPSQSA-L Marvin 26.1 7 2026-09-22 +CPD-23922 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23922 InChI InChI=1S/C83H138N2O25P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-101-111(97,98)110-112(99,100)109-80-69(85-65(16)89)77(72(92)66(49-86)104-80)106-82-75(95)78(71(91)63(14)103-82)107-83-76(96)79(73(93)67(50-87)105-83)108-81-74(94)68(84-64(15)88)70(90)62(13)102-81/h27,29,31,33,35,37,39,41,43,45,47,62-63,66-83,86-87,90-96H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,84,88)(H,85,89)(H,97,98)(H,99,100)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,63+,66-,67-,68+,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79+,80-,81-,82+,83-/m1/s1 C83H134N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23922 InChIKey FBHOIKDVUQEQAE-WMNGSFMLSA-J Marvin 26.1 7 2026-09-22 +CPD-23923 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](O)[C@H](N=C(C)[O-])[C@H]3O)[C@@H]2O)[C@@H]1O C28H46N2O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23923 InChI InChI=1S/C28H48N2O19/c1-7-15(35)13(29-9(3)33)19(39)26(43-7)49-24-18(38)12(6-32)46-28(21(24)41)48-23-16(36)8(2)44-27(20(23)40)47-22-14(30-10(4)34)25(42)45-11(5-31)17(22)37/h7-8,11-28,31-32,35-42H,5-6H2,1-4H3,(H,29,33)(H,30,34)/p-2/t7-,8+,11-,12-,13+,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27+,28-/m1/s1 C28H46N2O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23923 InChIKey FCDDQNVXKVIZSW-DXCXBHKHSA-L Marvin 26.1 7 2026-09-22 +CPD-23924 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23924 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)72(66(82)62(47-78)92-73)96-75-70(86)68(84)71(63(48-79)94-75)95-74-69(85)67(83)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23924 InChIKey PGOLTABEHJUOKW-BHNODJTNSA-K Marvin 26.1 7 2026-09-22 +CPD-23925 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23925 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)78(71(93)65(48-87)105-81)109-82-75(97)74(96)77(67(50-89)107-82)108-83-76(98)79(72(94)66(49-88)106-83)110-80-68(84-62(13)90)73(95)70(92)64(47-86)104-80/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82+,83+/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23925 InChIKey SWPJAOJNEOJQBN-BKCRITIRSA-J Marvin 26.1 7 2026-09-22 +CPD-23926 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23926 InChI InChI=1S/C91H151N3O32P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-115-127(111,112)126-128(113,114)125-89-74(94-66(15)102)84(77(105)69(50-97)118-89)122-90-82(110)81(109)83(71(52-99)120-90)121-91-86(124-88-73(93-65(14)101)80(108)76(104)68(49-96)117-88)85(78(106)70(51-98)119-91)123-87-72(92-64(13)100)79(107)75(103)67(48-95)116-87/h26,28,30,32,34,36,38,40,42,44,46,67-91,95-99,103-110H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,100)(H,93,101)(H,94,102)(H,111,112)(H,113,114)/p-5/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74-,75+,76-,77+,78-,79-,80-,81-,82-,83-,84-,85+,86+,87-,88+,89-,90+,91+/m1/s1 C91H146N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23926 InChIKey RPISQUPMDJCRLH-VUCPSBFNSA-I Marvin 26.1 7 2026-09-22 +CPD-23927 SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23927 InChI InChI=1S/C36H61N3O26/c1-9(45)37-17-24(52)20(48)12(4-40)58-33(17)64-30-23(51)15(7-43)60-36(31(30)65-34-18(38-10(2)46)25(53)21(49)13(5-41)59-34)62-28-16(8-44)61-35(27(55)26(28)54)63-29-19(39-11(3)47)32(56)57-14(6-42)22(29)50/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/p-3/t12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23-,24-,25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36+/m1/s1 C36H58N3O26 -3 Marvin 26.1 7 2026-09-22 +CPD-23927 InChIKey VUTDKYWSYAMKOW-INUBITIASA-K Marvin 26.1 7 2026-09-22 +CPD-23928 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23928 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23928 InChIKey WZXSCLOEBAZOTJ-HZFBXXDFSA-K Marvin 26.1 7 2026-09-22 +CPD-23929 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23929 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)72(66(81)62(47-77)92-73)95-75-70(85)68(83)71(63(48-78)93-75)94-74-69(84)67(82)65(80)60(13)91-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65-,66-,67+,68+,69+,70+,71+,72+,73+,74-,75+/m0/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23929 InChIKey HAGLKIHFERIESA-YDVUDBDSSA-K Marvin 26.1 7 2026-09-22 +CPD-23930 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23930 InChI InChI=1S/C81H135NO25P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-98-108(94,95)107-109(96,97)106-78-66(82-63(15)85)76(69(88)64(48-83)101-78)104-80-74(93)72(91)75(65(49-84)102-80)103-81-77(71(90)68(87)62(14)100-81)105-79-73(92)70(89)67(86)61(13)99-79/h26,28,30,32,34,36,38,40,42,44,46,61-62,64-81,83-84,86-93H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,82,85)(H,94,95)(H,96,97)/p-3/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,62-,64+,65+,66+,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80+,81-/m0/s1 C81H132NO25P2 -3 Marvin 26.1 7 2026-09-22 +CPD-23930 InChIKey WSDOEJSAVAGWPP-KVMRMXEDSA-K Marvin 26.1 7 2026-09-22 +CPD-23931 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23931 InChI InChI=1S/C89H148N2O30P2/c1-52(2)27-17-28-53(3)29-18-30-54(4)31-19-32-55(5)33-20-34-56(6)35-21-36-57(7)37-22-38-58(8)39-23-40-59(9)41-24-42-60(10)43-25-44-61(11)45-26-46-62(12)47-48-110-122(106,107)121-123(108,109)120-86-71(91-66(16)96)82(75(100)68(50-93)114-86)117-87-80(105)79(104)81(69(51-94)115-87)116-88-84(78(103)73(98)63(13)111-88)119-89-83(77(102)72(97)64(14)112-89)118-85-70(90-65(15)95)76(101)74(99)67(49-92)113-85/h27,29,31,33,35,37,39,41,43,45,47,63-64,67-89,92-94,97-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,90,95)(H,91,96)(H,106,107)(H,108,109)/p-4/b53-29+,54-31+,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-,62-47-/t63-,64-,67+,68+,69+,70+,71+,72-,73-,74+,75-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85-,86+,87+,88-,89-/m0/s1 C89H144N2O30P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23931 InChIKey SUHFZWQPUMGVLI-JJXJIMKSSA-J Marvin 26.1 7 2026-09-22 +CPD-23932 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23932 InChI InChI=1S/C34H58N2O24/c1-8-18(43)23(48)29(60-34-28(22(47)17(42)9(2)53-34)59-31-15(35-10(3)40)21(46)19(44)12(5-37)55-31)33(52-8)57-26-14(7-39)56-32(25(50)24(26)49)58-27-16(36-11(4)41)30(51)54-13(6-38)20(27)45/h8-9,12-34,37-39,42-51H,5-7H2,1-4H3,(H,35,40)(H,36,41)/p-2/t8-,9-,12+,13+,14+,15+,16+,17-,18-,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-/m0/s1 C34H56N2O24 -2 Marvin 26.1 7 2026-09-22 +CPD-23932 InChIKey XBZXWWZHXYMSSM-GMYMSNOASA-L Marvin 26.1 7 2026-09-22 +CPD-23933 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23933 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23933 InChIKey SOBKYJIPTAAVSB-GWVNOCLOSA-J Marvin 26.1 7 2026-09-22 +CPD-23934 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23934 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-103-113(99,100)112-114(101,102)111-81-69(85-63(14)91)79(71(93)65(48-87)104-81)110-80-68(84-62(13)90)72(94)77(66(49-88)106-80)108-83-76(98)74(96)78(67(50-89)107-83)109-82-75(97)73(95)70(92)64(47-86)105-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-89,92-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,90)(H,85,91)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72-,73+,74-,75-,76-,77+,78-,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23934 InChIKey LPKJLYHMBDPCQB-DURXXBNISA-J Marvin 26.1 7 2026-09-22 +CPD-23935 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23935 InChI InChI=1S/C91H151N3O31P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-114-126(110,111)125-127(112,113)124-88-74(94-67(16)101)86(76(103)68(49-95)116-88)123-87-73(93-66(15)100)77(104)83(69(50-96)117-87)120-90-81(108)80(107)85(71(52-98)118-90)122-91-82(109)79(106)84(70(51-97)119-91)121-89-78(105)72(92-65(14)99)75(102)64(13)115-89/h27,29,31,33,35,37,39,41,43,45,47,64,68-91,95-98,102-109H,17-26,28,30,32,34,36,38,40,42,44,46,48-52H2,1-16H3,(H,92,99)(H,93,100)(H,94,101)(H,110,111)(H,112,113)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,68-,69-,70-,71-,72+,73-,74-,75+,76+,77-,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-,89-,90-,91+/m1/s1 C91H146N3O31P2 -5 Marvin 26.1 7 2026-09-22 +CPD-23935 InChIKey BHWLQURQQJXLGB-CHDFRWRYSA-I Marvin 26.1 7 2026-09-22 +CPD-23937 SMILE C[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]5N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](N=C(C)[O-])[C@H]1O C36H58N3O25 -3 Marvin 26.1 7 2026-09-22 +CPD-23937 InChI InChI=1S/C36H61N3O25/c1-9-20(47)17(37-10(2)44)23(50)34(56-9)62-29-15(7-42)60-36(27(54)24(29)51)63-30-16(8-43)59-35(26(53)25(30)52)61-28-14(6-41)58-33(18(22(28)49)38-11(3)45)64-31-19(39-12(4)46)32(55)57-13(5-40)21(31)48/h9,13-36,40-43,47-55H,5-8H2,1-4H3,(H,37,44)(H,38,45)(H,39,46)/p-3/t9-,13-,14-,15-,16-,17+,18-,19-,20+,21+,22-,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35-,36+/m1/s1 C36H58N3O25 -3 Marvin 26.1 7 2026-09-22 +CPD-23937 InChIKey UYBDCOUMDIUPKH-OKLGANKHSA-K Marvin 26.1 7 2026-09-22 +CPD-23938 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23938 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)95-76)99-75-66(78-61(13)83)70(87)73(65(49-82)97-75)98-77-72(89)71(88)68(85)63(47-80)96-77/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74-,75-,76-,77-/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23938 InChIKey SOBKYJIPTAAVSB-JCJYYCAASA-J Marvin 26.1 7 2026-09-22 +CPD-23939 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23939 InChI InChI=1S/C83H138N2O27P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-104-113(99,100)112-114(101,102)111-81-69(85-63(14)90)79(72(93)65(48-87)105-81)110-80-68(84-62(13)89)73(94)78(66(49-88)107-80)109-83-77(98)75(96)71(92)67(108-83)50-103-82-76(97)74(95)70(91)64(47-86)106-82/h25,27,29,31,33,35,37,39,41,43,45,64-83,86-88,91-98H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,84,89)(H,85,90)(H,99,100)(H,101,102)/p-4/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67-,68-,69-,70+,71+,72+,73-,74+,75+,76-,77-,78+,79-,80-,81-,82+,83-/m1/s1 C83H134N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23939 InChIKey ISPYSPUGQHDMHM-VGOZURAYSA-J Marvin 26.1 7 2026-09-22 +CPD-23940 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23940 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-70(90-63(13)96)83(75(101)67(49-94)114-86)120-85-71(91-64(14)97)84(121-88-80(106)77(103)73(99)66(48-93)116-88)82(68(50-95)117-85)119-89-81(107)78(104)74(100)69(118-89)51-112-87-79(105)76(102)72(98)65(47-92)115-87/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70-,71-,72+,73-,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85-,86-,87+,88+,89-/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23940 InChIKey LXGKCFFCRGEDOO-ZWSUVSAGSA-J Marvin 26.1 7 2026-09-22 +CPD-23941 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23941 InChI InChI=1S/C34H58N2O26/c1-8(41)35-15-28(20(46)12(5-39)55-30(15)53)61-31-16(36-9(2)42)29(62-33-25(51)22(48)18(44)11(4-38)57-33)27(13(6-40)58-31)60-34-26(52)23(49)19(45)14(59-34)7-54-32-24(50)21(47)17(43)10(3-37)56-32/h10-34,37-40,43-53H,3-7H2,1-2H3,(H,35,41)(H,36,42)/p-2/t10-,11-,12-,13-,14-,15-,16-,17+,18-,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31-,32+,33+,34-/m1/s1 C34H56N2O26 -2 Marvin 26.1 7 2026-09-22 +CPD-23941 InChIKey HOLBBZGCTBNZBV-LAKBLVNWSA-L Marvin 26.1 7 2026-09-22 +CPD-23942 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1N=C(C)[O-] C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23942 InChI InChI=1S/C91H150N2O33P2/c1-53(2)26-16-27-54(3)28-17-29-55(4)30-18-31-56(5)32-19-33-57(6)34-20-35-58(7)36-21-37-59(8)38-22-39-60(9)40-23-41-61(10)42-24-43-62(11)44-25-45-63(12)46-47-116-127(110,111)126-128(112,113)125-88-72(92-64(13)97)85(77(103)71(120-88)51-114-66(15)99)123-87-73(93-65(14)98)86(124-90-82(108)79(105)75(101)68(49-95)118-90)84(69(50-96)119-87)122-91-83(109)80(106)76(102)70(121-91)52-115-89-81(107)78(104)74(100)67(48-94)117-89/h26,28,30,32,34,36,38,40,42,44,46,67-91,94-96,100-109H,16-25,27,29,31,33,35,37,39,41,43,45,47-52H2,1-15H3,(H,92,97)(H,93,98)(H,110,111)(H,112,113)/p-4/b54-28+,55-30+,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-,63-46-/t67-,68-,69-,70-,71-,72-,73-,74+,75-,76+,77+,78+,79+,80+,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,91-/m1/s1 C91H146N2O33P2 -4 Marvin 26.1 7 2026-09-22 +CPD-23942 InChIKey UPZNEIAACJQPOG-KUHOKMPFSA-J Marvin 26.1 7 2026-09-22 +CPD-23943 SMILE CC(=O)OC[C@H]1O[C@@H](O)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2N=C(C)[O-])[C@H]1O C36H58N2O27 -2 Marvin 26.1 7 2026-09-22 +CPD-23943 InChI InChI=1S/C36H60N2O27/c1-9(42)37-17-30(22(48)16(58-32(17)55)7-56-11(3)44)64-33-18(38-10(2)43)31(65-35-27(53)24(50)20(46)13(5-40)60-35)29(14(6-41)61-33)63-36-28(54)25(51)21(47)15(62-36)8-57-34-26(52)23(49)19(45)12(4-39)59-34/h12-36,39-41,45-55H,4-8H2,1-3H3,(H,37,42)(H,38,43)/p-2/t12-,13-,14-,15-,16-,17-,18-,19+,20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-/m1/s1 C36H58N2O27 -2 Marvin 26.1 7 2026-09-22 +CPD-23943 InChIKey KDIQHUBMBFWLND-ZTICEOSSSA-L Marvin 26.1 7 2026-09-22 +CPD-23944 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H]1O C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23944 InChI InChI=1S/C67H112O17P2/c1-13-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)46-79-85(75,76)84-86(77,78)83-67-63(74)65(60(71)59(45-69)80-67)82-66-62(73)61(72)64(81-66)58(70)44-68/h13,25,27,29,31,33,35,37,39,41,43,58-74H,14-24,26,28,30,32,34,36,38,40,42,44-46H2,1-12H3,(H,75,76)(H,77,78)/p-2/b47-13-,48-25-,49-27-,50-29-,51-31-,52-33-,53-35-,54-37-,55-39+,56-41+,57-43+/t58-,59-,60+,61-,62-,63-,64+,65+,66+,67-/m1/s1 C67H110O17P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23944 InChIKey PUWCPCUUPJPAMM-CIGVAZCKSA-L Marvin 26.1 7 2026-09-22 +CPD-23945 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2OC(C)=O)[C@H]1O C69H112O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23945 InChI InChI=1S/C69H114O18P2/c1-14-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)47-81-88(77,78)87-89(79,80)86-68-64(76)66(62(74)61(46-71)83-68)85-69-67(82-59(13)72)63(75)65(84-69)60(73)45-70/h14,26,28,30,32,34,36,38,40,42,44,60-71,73-76H,15-25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,77,78)(H,79,80)/p-2/b48-14-,49-26-,50-28-,51-30-,52-32-,53-34-,54-36-,55-38-,56-40+,57-42+,58-44+/t60-,61-,62+,63+,64-,65+,66+,67-,68-,69+/m1/s1 C69H112O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-23945 InChIKey OCHRCEURIWZTQP-OODKHVCSSA-L Marvin 26.1 7 2026-09-22 +CPD-23946 SMILE CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)O[C@@H]([C@H](O)CO)[C@@H]1O C14H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-23946 InChI InChI=1S/C14H24O12/c1-4(17)23-12-8(20)10(5(18)2-15)25-14(12)26-11-7(19)6(3-16)24-13(22)9(11)21/h5-16,18-22H,2-3H2,1H3/t5-,6-,7+,8+,9-,10+,11+,12-,13+,14+/m1/s1 C14H24O12 0 Marvin 26.1 7 2026-09-22 +CPD-23946 InChIKey YWSNBYQFMGNDND-XSYIBMGTSA-N Marvin 26.1 7 2026-09-22 +CPD-23947 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H]2O)[C@H]1N=C(C)[O-] C42H68N3O31 -3 Marvin 26.1 7 2026-09-22 +CPD-23947 InChI InChI=1S/C42H71N3O31/c1-10(51)43-19-27(59)22(54)13(4-46)68-38(19)76-36-32(64)42(72-17(8-50)33(36)73-41-31(63)29(61)24(56)15(6-48)71-41)75-35-21(45-12(3)53)39(69-16(7-49)25(35)57)74-34-20(44-11(2)52)37(65)67-18(26(34)58)9-66-40-30(62)28(60)23(55)14(5-47)70-40/h13-42,46-50,54-65H,4-9H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)/p-3/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+,39-,40+,41-,42+/m1/s1 C42H68N3O31 -3 Marvin 26.1 7 2026-09-22 +CPD-23947 InChIKey CCIKUZFDQDMCGZ-OZSMAUKYSA-K Marvin 26.1 7 2026-09-22 +CPD-23948 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2N=C(C)[O-])[C@@H](NC(C)=[NH2+])[C@H](O[C@]2(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O2)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@@H]1O C31H48N4O19 -2 Marvin 26.1 7 2026-09-22 +CPD-23948 InChI 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InChI=1S/C32H55NO26/c1-7(39)33-13-25(17(43)11(5-37)51-28(13)50)57-31-26(20(46)16(42)10(4-36)54-31)59-32-27(58-30-22(48)19(45)15(41)9(3-35)53-30)23(49)24(12(6-38)55-32)56-29-21(47)18(44)14(40)8(2-34)52-29/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,27+,28+,29-,30-,31+,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +CPD-23953 InChIKey JGBICVMXJIVCNF-COWUVLJISA-M Marvin 26.1 7 2026-09-22 +CPD-23955 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-23955 InChI InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h14,16-18,24H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20-,21-/m0/s1 C21H32O3 0 Marvin 26.1 7 2026-09-22 +CPD-23955 InChIKey UUOHXXXJRQGPLC-JJFNZWTKSA-N Marvin 26.1 7 2026-09-22 +CPD-23956 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O3 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C85H123N21O20/c1-11-48(10)70(105-78(119)62(35-51-23-27-55(109)28-24-51)100-80(121)68(46(6)7)103-72(113)57(19-15-29-91-85(87)88)94-71(112)56(86)38-67(110)111)82(123)101-64(37-53-40-90-43-93-53)83(124)106-30-16-20-66(106)79(120)98-60(33-49-17-13-12-14-18-49)74(115)97-63(36-52-39-89-42-92-52)76(117)95-58(31-44(2)3)73(114)96-59(32-45(4)5)77(118)104-69(47(8)9)81(122)99-61(34-50-21-25-54(108)26-22-50)75(116)102-65(41-107)84(125)126/h12-14,17-18,21-28,39-40,42-48,56-66,68-70,107-109H,11,15-16,19-20,29-38,41,86H2,1-10H3,(H,89,92)(H,90,93)(H,94,112)(H,95,117)(H,96,114)(H,97,115)(H,98,120)(H,99,122)(H,100,121)(H,101,123)(H,102,116)(H,103,113)(H,104,118)(H,105,119)(H,110,111)(H,125,126)(H4,87,88,91)/p-11/t48-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-/m0/s1 C85H112N21O20 -11 Marvin 26.1 7 2026-09-22 +CPD-23969 InChIKey XJFQCYIFOWHHFN-PLKCGDGVSA-C Marvin 26.1 7 2026-09-22 +CPD-23970 SMILE CC(C)C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N[C@@H](CO)C([O-])=O C23H33N4O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23970 InChI InChI=1S/C23H36N4O7/c1-12(2)9-16(24)20(30)27-19(13(3)4)22(32)25-17(10-14-5-7-15(29)8-6-14)21(31)26-18(11-28)23(33)34/h5-8,12-13,16-19,28-29H,9-11,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,33,34)/p-3/t16-,17-,18-,19-/m0/s1 C23H33N4O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23970 InChIKey HKDOZVOUSXCZJS-VJANTYMQSA-K Marvin 26.1 7 2026-09-22 +CPD-23971 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C56H72N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-23971 InChI InChI=1S/C56H78N16O13/c1-5-31(4)46(71-50(79)40(22-33-15-17-36(73)18-16-33)67-52(81)45(30(2)3)70-48(77)38(13-9-19-62-56(58)59)65-47(76)37(57)25-44(74)75)53(82)68-41(23-34-26-60-28-63-34)54(83)72-20-10-14-43(72)51(80)66-39(21-32-11-7-6-8-12-32)49(78)69-42(55(84)85)24-35-27-61-29-64-35/h6-8,11-12,15-18,26-31,37-43,45-46,73H,5,9-10,13-14,19-25,57H2,1-4H3,(H,60,63)(H,61,64)(H,65,76)(H,66,80)(H,67,81)(H,68,82)(H,69,78)(H,70,77)(H,71,79)(H,74,75)(H,84,85)(H4,58,59,62)/p-6/t31-,37-,38-,39-,40-,41-,42-,43-,45-,46-/m0/s1 C56H72N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD-23971 InChIKey LJXGOQOPNPFXFT-JWRYNVNRSA-H Marvin 26.1 7 2026-09-22 +CPD-23973 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@@H]([NH3+])CCCNC(N)=[NH2+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C46H62N12O9 -4 Marvin 26.1 7 2026-09-22 +CPD-23973 InChI InChI=1S/C46H66N12O9/c1-5-27(4)38(57-40(61)33(21-29-15-17-31(59)18-16-29)53-42(63)37(26(2)3)56-39(60)32(47)13-9-19-51-46(48)49)43(64)54-34(23-30-24-50-25-52-30)44(65)58-20-10-14-36(58)41(62)55-35(45(66)67)22-28-11-7-6-8-12-28/h6-8,11-12,15-18,24-27,32-38,59H,5,9-10,13-14,19-23,47H2,1-4H3,(H,50,52)(H,53,63)(H,54,64)(H,55,62)(H,56,60)(H,57,61)(H,66,67)(H4,48,49,51)/p-4/t27-,32-,33-,34-,35-,36-,37-,38-/m0/s1 C46H62N12O9 -4 Marvin 26.1 7 2026-09-22 +CPD-23973 InChIKey QMMRCKSBBNJCMR-KMZPNFOHSA-J Marvin 26.1 7 2026-09-22 +CPD-23974 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H]([NH3+])C(C)C)C([O-])=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C40H50N8O8 -4 Marvin 26.1 7 2026-09-22 +CPD-23974 InChI InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)/p-4/t24-,29-,30-,31-,32-,33-,34-/m0/s1 C40H50N8O8 -4 Marvin 26.1 7 2026-09-22 +CPD-23974 InChIKey QSBGWDDCOJYQGY-KOQODJNWSA-J Marvin 26.1 7 2026-09-22 +CPD-23975 SMILE CC[C@H](C)[C@H](N=C([O-])[C@H](Cc1ccc(O)cc1)N=C([O-])[C@@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C(C)C)C([O-])=O C30H44N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-23975 InChI InChI=1S/C30H48N8O9/c1-5-16(4)24(29(46)47)38-27(44)21(13-17-8-10-18(39)11-9-17)36-28(45)23(15(2)3)37-26(43)20(7-6-12-34-30(32)33)35-25(42)19(31)14-22(40)41/h8-11,15-16,19-21,23-24,39H,5-7,12-14,31H2,1-4H3,(H,35,42)(H,36,45)(H,37,43)(H,38,44)(H,40,41)(H,46,47)(H4,32,33,34)/p-4/t16-,19-,20-,21-,23-,24-/m0/s1 C30H44N8O9 -4 Marvin 26.1 7 2026-09-22 +CPD-23975 InChIKey UVPBVMCAVNABKX-GXYVSGTKSA-J Marvin 26.1 7 2026-09-22 +CPD-23976 SMILE CC(C)[C@H](N=C([O-])[C@H](CCCNC(N)=[NH2+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)C([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=N C24H35N8O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23976 InChI InChI=1S/C24H38N8O7/c1-12(2)19(23(39)31-17(20(26)36)10-13-5-7-14(33)8-6-13)32-22(38)16(4-3-9-29-24(27)28)30-21(37)15(25)11-18(34)35/h5-8,12,15-17,19,33H,3-4,9-11,25H2,1-2H3,(H2,26,36)(H,30,37)(H,31,39)(H,32,38)(H,34,35)(H4,27,28,29)/p-3/t15-,16-,17-,19-/m0/s1 C24H35N8O7 -3 Marvin 26.1 7 2026-09-22 +CPD-23976 InChIKey PNJPZQRYITVNSV-DWRORGKVSA-K Marvin 26.1 7 2026-09-22 +CPD-23979 SMILE C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-23979 InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-17,21H,4-11H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +CPD-23979 InChIKey SEDRVEWTPRTLOZ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-22 +CPD-23981 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +CPD-23981 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(60-27-13(37-2)18(49)15(46)9(3-44)58-27)28(56-8)59-21-11(41-29(33)34)17(48)12(42-30(35)36)22(20(21)51)61-62(53,54)55-4-10-16(47)19(50)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11-,12+,13-,15-,16+,17-,18-,19+,20-,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +CPD-23981 InChIKey WTARMSKPYZJSQR-ZJVZNLSDSA-P Marvin 26.1 7 2026-09-22 +CPD-23982 SMILE O[C@@H]([C@@H](COP([O-])([O-])=O)N=C([O-])C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-23982 InChI InChI=1S/C11H13Cl2N2O8P/c12-10(13)11(17)14-8(5-23-24(20,21)22)9(16)6-1-3-7(4-2-6)15(18)19/h1-4,8-10,16H,5H2,(H,14,17)(H2,20,21,22)/p-3/t8-,9-/m1/s1 C11H10Cl2N2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-23982 InChIKey DQIDFXPMIXJPFC-RKDXNWHRSA-K Marvin 26.1 7 2026-09-22 +CPD-23983 SMILE NC(=[NH2+])NCCSC(CC([O-])=O)C([O-])=O C7H12N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-23983 InChI InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/p-1 C7H12N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-23983 InChIKey VKVCLXDFOQQABP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-23984 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23984 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,16-17,22H,3-10H2,1-2H3/t11-,13-,14-,16-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23984 InChIKey RSQKILYTRHKUIJ-HZGXJFKTSA-N Marvin 26.1 7 2026-09-22 +CPD-23985 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-23985 InChI InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-23985 InChIKey VRHVOUYZPKSINF-XNTXBEAUSA-N Marvin 26.1 7 2026-09-22 +CPD-23986 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23986 InChI InChI=1S/C19H28O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15-,17+,18-,19-/m0/s1 C19H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-23986 InChIKey FZEAQJIXYCPBLD-NYNCOMEHSA-N Marvin 26.1 7 2026-09-22 +CPD-23987 SMILE C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23987 InChI InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15-,16-,17+,18-,19-/m0/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +CPD-23987 InChIKey WARJRVLSUJRZKT-QHTZCDKYSA-N Marvin 26.1 7 2026-09-22 +CPD-23989 SMILE CCOC(=O)c1cncn1[C@H](C)c1ccccc1 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23989 InChI InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-23989 InChIKey NPUKDXXFDDZOKR-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +CPD-23990 SMILE CC(=O)O[C@H]1[C@@H](O)[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]2(O)C(=O)C[C@@](C)(O[C@]12C)C=C C22H34O7 0 Marvin 26.1 7 2026-09-22 +CPD-23990 InChI InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 C22H34O7 0 Marvin 26.1 7 2026-09-22 +CPD-23990 InChIKey OHCQJHSOBUTRHG-KGGHGJDLSA-N Marvin 26.1 7 2026-09-22 +CPD-23991 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO C21H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-23991 InChI InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1 C21H28O4 0 Marvin 26.1 7 2026-09-22 +CPD-23991 InChIKey FUFLCEKSBBHCMO-KJQYFISQSA-N Marvin 26.1 7 2026-09-22 +CPD-23992 SMILE CC(C)(C)N=C([O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C C23H35N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23992 InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/p-1/t14-,15-,16-,17+,18+,22-,23+/m0/s1 C23H35N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-23992 InChIKey DBEPLOCGEIEOCV-WSBQPABSSA-M Marvin 26.1 7 2026-09-22 +CPD-23995 SMILE CCCCCCCC1=CC(=O)c2ccccc2N1OC C17H23NO2 0 Marvin 26.1 7 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InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)83(75(106)68(50-99)119-88)125-91-85(79(110)73(104)66(48-97)122-91)127-92-86(80(111)74(105)67(49-98)123-92)128-93-87(129-90-82(113)78(109)72(103)65(47-96)121-90)84(76(107)69(51-100)124-93)126-89-81(112)77(108)71(102)64(46-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83-,84+,85+,86+,87+,88-,89-,90+,91+,92-,93-/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24026 InChIKey CGJLWOVQKCZITD-HLEQYFDESA-K Marvin 26.1 7 2026-09-22 +CPD-24027 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C93H152NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24027 InChI InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)83(75(106)68(50-99)119-88)125-93-87(84(76(107)69(51-100)124-93)126-89-81(112)77(108)71(102)64(46-95)120-89)129-92-86(80(111)74(105)67(49-98)123-92)128-91-85(79(110)73(104)66(48-97)122-91)127-90-82(113)78(109)72(103)65(47-96)121-90/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81-,82+,83-,84+,85+,86+,87+,88-,89-,90+,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24027 InChIKey WARFYSNFGNWDKE-RXODVPMRSA-K Marvin 26.1 7 2026-09-22 +CPD-24028 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24030 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24030 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-110-121(105,106)120-122(107,108)119-83-68(88-62(13)93)80(73(98)67(115-83)50-109-84-78(103)74(99)69(94)63(46-89)111-84)116-86-82(77(102)72(97)65(48-91)113-86)118-87-81(76(101)71(96)66(49-92)114-87)117-85-79(104)75(100)70(95)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-92,94-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,93)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84+,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24030 InChIKey GQDBESWTTLXSQX-KHDFYYRJSA-K Marvin 26.1 7 2026-09-22 +CPD-24031 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C93H152NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24031 InChI InChI=1S/C93H155NO37P2/c1-52(2)24-14-25-53(3)26-15-27-54(4)28-16-29-55(5)30-17-31-56(6)32-18-33-57(7)34-19-35-58(8)36-20-37-59(9)38-21-39-60(10)40-22-41-61(11)42-23-43-62(12)44-45-118-132(114,115)131-133(116,117)130-88-70(94-63(13)101)84(74(105)67(49-98)119-88)126-93-87(85(75(106)68(50-99)123-93)127-90-80(111)77(108)72(103)65(47-96)121-90)129-92-86(128-91-81(112)78(109)73(104)66(48-97)122-91)82(113)83(69(51-100)124-92)125-89-79(110)76(107)71(102)64(46-95)120-89/h24,26,28,30,32,34,36,38,40,42,44,64-93,95-100,102-113H,14-23,25,27,29,31,33,35,37,39,41,43,45-51H2,1-13H3,(H,94,101)(H,114,115)(H,116,117)/p-3/b53-26+,54-28+,55-30-,56-32-,57-34-,58-36-,59-38-,60-40-,61-42-,62-44-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79-,80-,81+,82+,83-,84-,85+,86+,87+,88-,89-,90-,91-,92-,93+/m1/s1 C93H152NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24031 InChIKey PHNUJWPLEDFWPU-ADWBOYMOSA-K Marvin 26.1 7 2026-09-22 +CPD-24032 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O[*])[C@H](O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H]1NC(C)=O C133H218N3O67P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24033 SMILE Oc1cc(nc(O)c1CCC(=O)C([O-])=O)C([O-])=O C10H7NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-24033 InChI InChI=1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-2 C10H7NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-24033 InChIKey VWBAKCRPXQBUFQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-24034 SMILE Oc1cc(nc(O)c1CCC=O)C([O-])=O C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24034 InChI InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24034 InChIKey KJVDAGWOPCLJNY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24035 SMILE Oc1cc(nc(O)c1CCC([O-])=O)C([O-])=O C9H7NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-24035 InChI InChI=1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-2 C9H7NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-24035 InChIKey MEACACCQPBWCOO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-24036 SMILE CC(C([O-])=O)c1ccc(O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24036 InChI InChI=1S/C9H10O3/c1-6(9(11)12)7-2-4-8(10)5-3-7/h2-6,10H,1H3,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24036 InChIKey ZHMMPVANGNPCBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24037 SMILE COc1ccc(O)cc1CC([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24037 InChI InChI=1S/C9H10O4/c1-13-8-3-2-7(10)4-6(8)5-9(11)12/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24037 InChIKey ZREVOCWJAAKHMR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24038 SMILE Oc1ccc(OCC([O-])=O)cc1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24038 InChI InChI=1S/C8H8O4/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24038 InChIKey PKGWLCZTTHWKIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24040 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24040 InChI InChI=1S/C89H148N2O32P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-113-124(108,109)123-125(110,111)122-86-71(91-64(14)97)84(73(101)68(49-94)115-86)121-89-78(106)75(103)81(118-89)66(99)51-112-85-70(90-63(13)96)83(72(100)67(48-93)114-85)120-87-79(107)76(104)82(69(50-95)116-87)119-88-77(105)74(102)80(117-88)65(98)47-92/h25,27,29,31,33,35,37,39,41,43,45,65-89,92-95,98-107H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,90,96)(H,91,97)(H,108,109)(H,110,111)/p-4/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83-,84-,85-,86-,87-,88-,89+/m1/s1 C89H144N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24040 InChIKey KBYMMTCHYJQPDY-QIZSETINSA-J Marvin 26.1 7 2026-09-22 +CPD-24041 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H]([C@H](O)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O[C@H]8O[C@@H]([C@H](O)CO)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@@H]([C@H](O)CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@H](O[C@H]%11O[C@@H]([C@H](O)CO)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O[*])[C@@H]9NC(C)=O)[C@H](O)[C@H]8O)[C@H]7NC(C)=O)[C@@H]6NC(C)=O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O C157H257N6O82P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24043 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24043 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)80(72(98)66(49-92)110-83)116-86-81(75(101)71(97)65(48-91)113-86)118-87-82(117-85-77(103)74(100)70(96)64(47-90)112-85)78(104)79(67(50-93)114-87)115-84-76(102)73(99)69(95)63(46-89)111-84/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77+,78+,79-,80-,81+,82+,83-,84-,85-,86+,87-/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24043 InChIKey JQYHLXLUIFIYBQ-VFBDOSODSA-K Marvin 26.1 7 2026-09-22 +CPD-24044 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[*])[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H]1NC(C)=O C151H248N3O82P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24045 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O)[C@@H]1O C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24045 InChI InChI=1S/C71H118N2O16P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(80,81)89-91(82,83)88-71-65(73-62(15)76)69(67(78)63(48-74)86-71)87-70-64(72-61(14)75)68(79)66(77)60(13)85-70/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,74,77-79H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)/p-4/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64-,65+,66+,67+,68-,69+,70-,71+/m0/s1 C71H114N2O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24045 InChIKey CHXLNLTWVUVWTA-HUXRSDHRSA-J Marvin 26.1 7 2026-09-22 +CPD-24046 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](N=C(C)[O-])[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24046 InChI InChI=1S/C77H128N2O21P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-93-101(89,90)100-102(91,92)99-76-67(79-63(15)83)74(70(86)65(49-81)95-76)97-75-66(78-62(14)82)73(68(84)61(13)94-75)98-77-72(88)71(87)69(85)64(48-80)96-77/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,80-81,84-88H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,82)(H,79,83)(H,89,90)(H,91,92)/p-4/b51-28+,52-30+,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-,60-46-/t61-,64+,65+,66-,67+,68+,69-,70+,71-,72+,73-,74+,75-,76+,77-/m0/s1 C77H124N2O21P2 -4 Marvin 26.1 7 2026-09-22 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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]5O[C@@H]5[C@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6NC(C)=O)[C@H]5NC(C)=O)[C@@H]4NC(C)=O)[C@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[*])[C@@H]1O C121H197N6O49P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24051 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O[C@H]8O[C@H](CO)[C@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@]%11(C[C@H](O[C@H]%12O[C@H](CO)[C@H](O[*])[C@H](O)[C@H]%12O)[C@@H](NC(C)=O)[C@@H](O%11)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]%10O)[C@H]9NC(C)=O)[C@H](O)[C@H]8O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]2O)[C@H]1NC(C)=O C160H248N6O82P2R -5 Marvin 26.1 7 2026-09-22 +CPD-24052 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](OC(C)=O)[C@H](O)COC(C)=O)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C90H141N2O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24052 InChI InChI=1S/C90H146N2O32P2/c1-54(2)27-17-28-55(3)29-18-30-56(4)31-19-32-57(5)33-20-34-58(6)35-21-36-59(7)37-22-38-60(8)39-23-40-61(9)41-24-42-62(10)43-25-44-63(11)45-26-46-64(12)47-48-114-125(109,110)124-126(111,112)123-86-75(92-66(14)97)83(77(102)72(51-94)117-86)120-88-81(106)85(78(103)73(52-95)119-88)122-90(89(107)108)49-70(116-87-80(105)79(104)76(101)71(50-93)118-87)74(91-65(13)96)84(121-90)82(115-68(16)99)69(100)53-113-67(15)98/h27,29,31,33,35,37,39,41,43,45,47,69-88,93-95,100-106H,17-26,28,30,32,34,36,38,40,42,44,46,48-53H2,1-16H3,(H,91,96)(H,92,97)(H,107,108)(H,109,110)(H,111,112)/p-5/b55-29+,56-31+,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-,64-47-/t69-,70+,71-,72-,73-,74-,75-,76+,77+,78+,79+,80-,81-,82-,83-,84-,85+,86-,87+,88+,90+/m1/s1 C90H141N2O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24052 InChIKey WUHDKSYDQDOTNO-VSBYEZPISA-I Marvin 26.1 7 2026-09-22 +CPD-24054 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24054 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24054 InChIKey HFKRYYSKLDIQPY-QYCCWHLRSA-I Marvin 26.1 7 2026-09-22 +CPD-24055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24055 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73+,74-,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24055 InChIKey JLGWYECIFZCYQR-YIWXFFRISA-I Marvin 26.1 7 2026-09-22 +CPD-24056 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-24056 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-24056 InChIKey YKPOWGRXGQIXHG-ZQFMUSCRSA-K Marvin 26.1 7 2026-09-22 +CPD-24057 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24057 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(66(82)62(47-78)92-73)95-75-70(86)72(67(83)63(48-79)94-75)96-74-69(85)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72+,73-,74+,75+/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24057 InChIKey WEOMLABQFSVBKP-VXBFBJBMSA-K Marvin 26.1 7 2026-09-22 +CPD-24058 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24058 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)76(69(89)63(47-84)102-78)106-81-75(95)77(70(90)64(48-85)104-81)107-80-74(94)72(92)68(88)65(105-80)49-100-79-73(93)71(91)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67+,68-,69+,70+,71+,72+,73-,74-,75-,76-,77+,78-,79-,80+,81+/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24058 InChIKey KELKYVRCOVHNPE-DLQIKANUSA-K Marvin 26.1 7 2026-09-22 +CPD-24059 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24059 InChI InChI=1S/C92H152N2O35P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-120-130(114,115)129-131(116,117)128-87-73(94-65(14)99)84(77(105)68(49-96)121-87)125-90-83(111)86(78(106)69(50-97)122-90)126-89-82(110)80(108)75(103)70(124-89)51-118-88-81(109)79(107)76(104)71(123-88)52-119-92(91(112)113)47-66(100)72(93-64(13)98)85(127-92)74(102)67(101)48-95/h25,27,29,31,33,35,37,39,41,43,45,66-90,95-97,100-111H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,93,98)(H,94,99)(H,112,113)(H,114,115)(H,116,117)/p-5/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84+,85+,86-,87+,88+,89-,90-,92+/m0/s1 C92H147N2O35P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24059 InChIKey AHFHHPRROMABJU-FLDUOTLOSA-I Marvin 26.1 7 2026-09-22 +CPD-24060 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@]5(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O5)[C@H](O)[C@@H](COC(C)=O)OC(C)=O)C([O-])=O)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H]1N=C(C)[O-] C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24060 InChI InChI=1S/C96H156N2O37P2/c1-55(2)27-17-28-56(3)29-18-30-57(4)31-19-32-58(5)33-20-34-59(6)35-21-36-60(7)37-22-38-61(8)39-23-40-62(9)41-24-42-63(10)43-25-44-64(11)45-26-46-65(12)47-48-125-136(118,119)135-137(120,121)134-91-77(98-67(14)102)88(80(108)71(50-99)127-91)131-94-87(115)90(81(109)72(51-100)128-94)132-93-86(114)84(112)78(106)73(130-93)53-123-92-85(113)83(111)79(107)75(129-92)54-124-96(95(116)117)49-70(105)76(97-66(13)101)89(133-96)82(110)74(126-69(16)104)52-122-68(15)103/h27,29,31,33,35,37,39,41,43,45,47,70-94,99-100,105-115H,17-26,28,30,32,34,36,38,40,42,44,46,48-54H2,1-16H3,(H,97,101)(H,98,102)(H,116,117)(H,118,119)(H,120,121)/p-5/b56-29+,57-31+,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82+,83-,84-,85+,86+,87+,88+,89+,90-,91+,92+,93-,94-,96+/m0/s1 C96H151N2O37P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24060 InChIKey HNCSDQANAAQKSG-OBXOBBDYSA-I Marvin 26.1 7 2026-09-22 +CPD-24061 SMILE CC(=O)OC[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O[C@@](C[C@H](O)[C@H]1N=C(C)[O-])(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O C41H63N2O31 -3 Marvin 26.1 7 2026-09-22 +CPD-24061 InChI InChI=1S/C41H66N2O31/c1-11(46)42-21-15(50)5-41(40(62)63,74-34(21)27(55)19(67-14(4)49)8-64-13(3)48)66-10-20-24(52)28(56)30(58)37(70-20)65-9-18-23(51)29(57)31(59)38(71-18)73-35-26(54)17(7-45)69-39(32(35)60)72-33-22(43-12(2)47)36(61)68-16(6-44)25(33)53/h15-39,44-45,50-61H,5-10H2,1-4H3,(H,42,46)(H,43,47)(H,62,63)/p-3/t15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37+,38-,39-,41+/m0/s1 C41H63N2O31 -3 Marvin 26.1 7 2026-09-22 +CPD-24061 InChIKey LSWBQLVGCDEFMU-PJXWSUCLSA-K Marvin 26.1 7 2026-09-22 +CPD-24062 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H]1N=C(C)[O-] C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24062 InChI InChI=1S/C80H132N2O25P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-100-108(96,97)107-109(98,99)106-77-69(82-63(14)87)74(71(91)66(49-84)101-77)103-78-73(93)76(72(92)67(50-85)102-78)105-80(79(94)95)47-64(88)68(81-62(13)86)75(104-80)70(90)65(89)48-83/h25,27,29,31,33,35,37,39,41,43,45,64-78,83-85,88-93H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,81,86)(H,82,87)(H,94,95)(H,96,97)(H,98,99)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77+,78-,80-/m0/s1 C80H127N2O25P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24062 InChIKey HFKRYYSKLDIQPY-ARONRXPDSA-I Marvin 26.1 7 2026-09-22 +CPD-24063 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](N=C(C)[O-])[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24063 InChI InChI=1S/C86H142N2O30P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-109-119(105,106)118-120(107,108)117-82-71(88-64(14)94)78(74(99)68(50-91)110-82)113-84-81(114-83-77(102)76(101)73(98)67(49-90)111-83)80(75(100)69(51-92)112-84)116-86(85(103)104)47-65(95)70(87-63(13)93)79(115-86)72(97)66(96)48-89/h25,27,29,31,33,35,37,39,41,43,45,65-84,89-92,95-102H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,87,93)(H,88,94)(H,103,104)(H,105,106)(H,107,108)/p-5/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t65-,66+,67+,68+,69+,70+,71+,72+,73-,74+,75+,76-,77+,78+,79+,80-,81+,82+,83+,84-,86-/m0/s1 C86H137N2O30P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24063 InChIKey JLGWYECIFZCYQR-ZAKRQNIISA-I Marvin 26.1 7 2026-09-22 +CPD-24064 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3N=C(C)[O-])[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-24064 InChI InChI=1S/C31H52N2O24/c1-8(38)32-15-10(40)3-31(30(49)50,56-24(15)17(42)11(41)4-34)57-25-20(45)14(7-37)53-29(26(25)55-28-22(47)21(46)18(43)12(5-35)52-28)54-23-16(33-9(2)39)27(48)51-13(6-36)19(23)44/h10-29,34-37,40-48H,3-7H2,1-2H3,(H,32,38)(H,33,39)(H,49,50)/p-3/t10-,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22+,23+,24+,25-,26+,27+,28+,29-,31-/m0/s1 C31H49N2O24 -3 Marvin 26.1 7 2026-09-22 +CPD-24064 InChIKey YKPOWGRXGQIXHG-IPQGSARCSA-K Marvin 26.1 7 2026-09-22 +CPD-24065 SMILE COC1=C(C)C(=O)c2c(O)c(CC=C(C)C)c(O)cc2C1=O C17H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-24065 InChI InChI=1S/C17H18O5/c1-8(2)5-6-10-12(18)7-11-13(15(10)20)14(19)9(3)17(22-4)16(11)21/h5,7,18,20H,6H2,1-4H3 C17H18O5 0 Marvin 26.1 7 2026-09-22 +CPD-24065 InChIKey DZMXLHINHRMDEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24066 SMILE [O-][N+](=O)c1c[nH]c(Cl)c1Cl C4H2Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-24066 InChI InChI=1S/C4H2Cl2N2O2/c5-3-2(8(9)10)1-7-4(3)6/h1,7H C4H2Cl2N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-24066 InChIKey CDHAYBUDIPNGGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24067 SMILE [O-]c1c(Cl)cc(Cl)cc1C(=O)c1cc(Cl)c(Cl)[nH]1 C11H4Cl4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24067 InChI InChI=1S/C11H5Cl4NO2/c12-4-1-5(9(17)6(13)2-4)10(18)8-3-7(14)11(15)16-8/h1-3,16-17H/p-1 C11H4Cl4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24067 InChIKey WEZZHODHNYWVJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24068 SMILE O[C@H](c1[n-]c(Cl)c(Cl)c1[N+]([O-])=O)c1cc(Cl)cc(Cl)c1O C11H5Cl4N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24068 InChI InChI=1S/C11H5Cl4N2O4/c12-3-1-4(9(18)5(13)2-3)10(19)7-8(17(20)21)6(14)11(15)16-7/h1-2,10,18-19H/q-1/t10-/m0/s1 C11H5Cl4N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24068 InChIKey GJMGYCRPTPFCHM-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-24069 SMILE COc1c(Cl)cc(Cl)cc1[C@H](O)c1[nH]c(Cl)c(Cl)c1[N+]([O-])=O C12H8Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-24069 InChI InChI=1S/C12H8Cl4N2O4/c1-22-11-5(2-4(13)3-6(11)14)10(19)8-9(18(20)21)7(15)12(16)17-8/h2-3,10,17,19H,1H3/t10-/m0/s1 C12H8Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-24069 InChIKey VVULWSWLJUXPTK-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD-24070 SMILE [O-][N+](=O)c1c(Cl)c(Cl)[nH]c1[C@H]1OCOc2c(Cl)cc(Cl)cc12 C12H6Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-24070 InChI InChI=1S/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2/t11-/m0/s1 C12H6Cl4N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-24070 InChIKey CUPRKSFMHRXAFA-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +CPD-24071 SMILE Oc1c(Cl)cc(Cl)cc1Cc1[nH]c(Cl)c(Cl)c1[N+]([O-])=O C11H6Cl4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-24071 InChI InChI=1S/C11H6Cl4N2O3/c12-5-1-4(10(18)6(13)3-5)2-7-9(17(19)20)8(14)11(15)16-7/h1,3,16,18H,2H2 C11H6Cl4N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-24071 InChIKey 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InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63+,64+,65+,66-,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24096 InChIKey WZXSCLOEBAZOTJ-LWTVPVCISA-K Marvin 26.1 7 2026-09-22 +CPD-24097 SMILE 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-] C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24099 InChI InChI=1S/C77H128N2O22P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-102(90,91)101-103(92,93)100-76-67(79-62(14)84)74(69(86)64(48-81)96-76)99-77-72(89)71(88)73(65(49-82)97-77)98-75-66(78-61(13)83)70(87)68(85)63(47-80)95-75/h25,27,29,31,33,35,37,39,41,43,45,63-77,80-82,85-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,78,83)(H,79,84)(H,90,91)(H,92,93)/p-4/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t63-,64-,65-,66-,67-,68-,69+,70-,71-,72-,73+,74-,75-,76-,77+/m1/s1 C77H124N2O22P2 -4 Marvin 26.1 7 2026-09-22 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C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24147 InChI InChI=1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)67(64(75)61(47-72)83-68)85-69-66(77)65(76)63(74)60(46-71)84-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/p-3/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1 C69H112NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24147 InChIKey WZXSCLOEBAZOTJ-AIXVZFPVSA-K Marvin 26.1 7 2026-09-22 +CPD-24148 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24148 InChI InChI=1S/C75H125NO22P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)44-45-91-99(87,88)98-100(89,90)97-73-64(76-60(13)80)71(67(83)63(48-79)92-73)95-75-72(69(85)66(82)62(47-78)94-75)96-74-70(86)68(84)65(81)61(46-77)93-74/h24,26,28,30,32,34,36,38,40,42,44,61-75,77-79,81-86H,14-23,25,27,29,31,33,35,37,39,41,43,45-48H2,1-13H3,(H,76,80)(H,87,88)(H,89,90)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-44-/t61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24148 InChIKey MCHXEAJGYJVKIO-XSECDTJOSA-K Marvin 26.1 7 2026-09-22 +CPD-24149 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24149 InChI InChI=1S/C81H135NO27P2/c1-50(2)24-14-25-51(3)26-15-27-52(4)28-16-29-53(5)30-17-31-54(6)32-18-33-55(7)34-19-35-56(8)36-20-37-57(9)38-21-39-58(10)40-22-41-59(11)42-23-43-60(12)44-45-101-110(96,97)109-111(98,99)108-78-66(82-61(13)86)76(70(90)64(48-85)102-78)106-81-77(73(93)68(88)63(47-84)104-81)107-80-75(95)72(92)69(89)65(105-80)49-100-79-74(94)71(91)67(87)62(46-83)103-79/h24,26,28,30,32,34,36,38,40,42,44,62-81,83-85,87-95H,14-23,25,27,29,31,33,35,37,39,41,43,45-49H2,1-13H3,(H,82,86)(H,96,97)(H,98,99)/p-3/b51-26+,52-28+,53-30-,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-/t62-,63-,64-,65-,66-,67+,68-,69-,70+,71+,72+,73+,74-,75+,76-,77+,78-,79+,80-,81-/m1/s1 C81H132NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24149 InChIKey AXYQKKJEEOPKEH-PTLFZLSXSA-K Marvin 26.1 7 2026-09-22 +CPD-24150 SMILE 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2026-09-22 +CPD-24216 InChIKey JDSNJMWYVRLIJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24217 SMILE CC(C)(O)CC1=CC=CC(=O)C1=O C10H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-24217 InChI InChI=1S/C10H12O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,13H,6H2,1-2H3 C10H12O3 0 Marvin 26.1 7 2026-09-22 +CPD-24217 InChIKey SCTUTOLGKHEWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24218 SMILE CC(C)(O)Cc1cccc(O)c1O C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-24218 InChI InChI=1S/C10H14O3/c1-10(2,13)6-7-4-3-5-8(11)9(7)12/h3-5,11-13H,6H2,1-2H3 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-24218 InChIKey YQXXRXLETZYUKJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24219 SMILE CC(C)(O)CC(=O)\C=C\C=C(/O)C([O-])=O C10H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24219 InChI InChI=1S/C10H14O5/c1-10(2,15)6-7(11)4-3-5-8(12)9(13)14/h3-5,12,15H,6H2,1-2H3,(H,13,14)/p-1/b4-3+,8-5- C10H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24219 InChIKey BHPBEAQJPLVXFJ-LHOHZTISSA-M Marvin 26.1 7 2026-09-22 +CPD-24224 SMILE Cc1ccc(Nc2ccc3cc(ccc3c2)S([O-])(=O)=O)cc1 C17H14NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-24224 InChI InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)/p-1 C17H14NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-24224 InChIKey VTRBOZNMGVDGHY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24225 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-24225 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6+/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +CPD-24225 InChIKey MSWZFWKMSRAUBD-TVIMKVIFSA-O Marvin 26.1 7 2026-09-22 +CPD-24227 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C77H143N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24227 InChI InChI=1S/C77H147N2O19P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-68(85)94-63(51-44-37-30-22-18-20-26-33-40-47-59(4)5)55-67(84)79-71-75(97-69(86)54-62(82)50-43-36-29-24-27-34-41-48-60(6)7)73(88)64(56-80)95-76(71)93-57-65-72(87)74(89)70(77(96-65)98-99(90,91)92)78-66(83)53-61(81)49-42-35-28-21-17-19-25-32-39-46-58(2)3/h58-65,70-77,80-82,87-89H,8-57H2,1-7H3,(H,78,83)(H,79,84)(H2,90,91,92)/p-4/t61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24227 InChIKey UADBSWOFGAVWDL-FSDYSABGSA-J Marvin 26.1 7 2026-09-22 +CPD-24228 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C78H145N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24228 InChI InChI=1S/C78H149N2O19P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-69(86)95-64(53-47-41-35-29-24-26-32-38-44-50-61(5)6)57-68(85)79-71-75(90)73(88)65(58-81)96-77(71)94-59-66-74(89)76(98-70(87)56-63(83)52-46-40-34-27-21-18-16-14-12-10-8-2)72(78(97-66)99-100(91,92)93)80-67(84)55-62(82)51-45-39-33-28-23-25-31-37-43-49-60(3)4/h60-66,71-78,81-83,88-90H,7-59H2,1-6H3,(H,79,85)(H,80,84)(H2,91,92,93)/p-4/t62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-/m1/s1 C78H145N2O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24228 InChIKey PLELIMGHEDFXFZ-NBRCXRRESA-J Marvin 26.1 7 2026-09-22 +CPD-24229 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD-24229 InChI InChI=1S/C77H148N2O23P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-62(83)53-68(87)99-74-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)77(102-104(93,94)95)98-65(72(74)89)56-96-76-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)75(73(64(55-80)97-76)101-103(90,91)92)100-69(88)54-63(84)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,90,91,92)(H2,93,94,95)/p-6/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H142N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD-24229 InChIKey VIBULAKLJHNXBZ-PLVJJFIRSA-H Marvin 26.1 7 2026-09-22 +CPD-24230 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C77H143N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-24230 InChI InChI=1S/C77H147N2O20P/c1-8-9-10-11-12-13-14-19-28-35-42-49-63(84)54-69(88)98-75-71(79-67(86)52-61(82)48-41-34-27-21-16-18-24-31-38-45-58(4)5)77(99-100(91,92)93)96-65(73(75)90)56-94-76-70(78-66(85)51-60(81)47-40-33-26-20-15-17-23-30-37-44-57(2)3)74(72(89)64(55-80)95-76)97-68(87)53-62(83)50-43-36-29-22-25-32-39-46-59(6)7/h57-65,70-77,80-84,89-90H,8-56H2,1-7H3,(H,78,85)(H,79,86)(H2,91,92,93)/p-4/t60-,61-,62-,63-,64-,65-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1 C77H143N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-24230 InChIKey XIJHFSGUSBNSJB-PLVJJFIRSA-J Marvin 26.1 7 2026-09-22 +CPD-24231 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C39H73NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-24231 InChI InChI=1S/C39H76NO12P/c1-4-5-6-7-8-9-10-13-17-20-23-26-32(43)28-35(45)51-38-36(39(52-53(47,48)49)50-33(29-41)37(38)46)40-34(44)27-31(42)25-22-19-16-14-11-12-15-18-21-24-30(2)3/h30-33,36-39,41-43,46H,4-29H2,1-3H3,(H,40,44)(H2,47,48,49)/p-3/t31-,32-,33-,36-,37-,38-,39-/m1/s1 C39H73NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-24231 InChIKey OHHXDVYILVKDDY-ACUKQLQFSA-K Marvin 26.1 7 2026-09-22 +CPD-24232 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24232 InChI InChI=1S/C48H87N3O20P2/c1-4-5-6-7-8-9-10-13-17-20-23-26-35(54)30-40(57)69-45-41(49-39(56)29-34(53)25-22-19-16-14-11-12-15-18-21-24-33(2)3)47(68-36(31-52)43(45)59)70-73(64,65)71-72(62,63)66-32-37-42(58)44(60)46(67-37)51-28-27-38(55)50-48(51)61/h27-28,33-37,41-47,52-54,58-60H,4-26,29-32H2,1-3H3,(H,49,56)(H,62,63)(H,64,65)(H,50,55,61)/p-4/t34-,35-,36-,37-,41-,42-,43-,44-,45-,46-,47-/m1/s1 C48H83N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24232 InChIKey QYLBWGUBMIZVSU-HCPYRYFWSA-J Marvin 26.1 7 2026-09-22 +CPD-24233 SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24233 InChI InChI=1S/C47H85N3O20P2/c1-31(2)21-17-13-9-6-5-7-11-15-19-23-33(52)27-38(55)48-40-44(68-39(56)28-34(53)24-20-16-12-8-10-14-18-22-32(3)4)42(58)35(29-51)67-46(40)69-72(63,64)70-71(61,62)65-30-36-41(57)43(59)45(66-36)50-26-25-37(54)49-47(50)60/h25-26,31-36,40-46,51-53,57-59H,5-24,27-30H2,1-4H3,(H,48,55)(H,61,62)(H,63,64)(H,49,54,60)/p-4/t33-,34-,35-,36-,40-,41-,42-,43-,44-,45-,46-/m1/s1 C47H81N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24233 InChIKey PORSBSWRLPXJMQ-NJEGMZJXSA-J Marvin 26.1 7 2026-09-22 +CPD-24234 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24234 InChI InChI=1S/C30H53N3O18P2/c1-17(2)10-8-6-4-3-5-7-9-11-18(35)14-22(37)49-27-23(31)29(48-19(15-34)25(27)39)50-53(44,45)51-52(42,43)46-16-20-24(38)26(40)28(47-20)33-13-12-21(36)32-30(33)41/h12-13,17-20,23-29,34-35,38-40H,3-11,14-16,31H2,1-2H3,(H,42,43)(H,44,45)(H,32,36,41)/p-2/t18-,19-,20-,23-,24-,25-,26-,27-,28-,29-/m1/s1 C30H51N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24234 InChIKey DLJOIIGYPBXJGA-XOQMSRBUSA-L Marvin 26.1 7 2026-09-22 +CPD-24235 SMILE CC(C)CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24235 InChI InChI=1S/C32H55N3O19P2/c1-18(2)11-9-7-5-4-6-8-10-12-20(38)15-24(40)52-29-25(33-19(3)37)31(51-21(16-36)27(29)42)53-56(47,48)54-55(45,46)49-17-22-26(41)28(43)30(50-22)35-14-13-23(39)34-32(35)44/h13-14,18,20-22,25-31,36,38,41-43H,4-12,15-17H2,1-3H3,(H,33,37)(H,45,46)(H,47,48)(H,34,39,44)/p-4/t20-,21-,22-,25-,26-,27-,28-,29-,30-,31-/m1/s1 C32H51N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24235 InChIKey VQCUVZYHLNGDRZ-XXHQHALUSA-J Marvin 26.1 7 2026-09-22 +CPD-24236 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24236 InChI InChI=1S/C31H55N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(36)16-23(38)50-28-24(32)30(49-20(17-35)26(28)40)51-54(45,46)52-53(43,44)47-18-21-25(39)27(41)29(48-21)34-15-14-22(37)33-31(34)42/h14-15,19-21,24-30,35-36,39-41H,2-13,16-18,32H2,1H3,(H,43,44)(H,45,46)(H,33,37,42)/p-2/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24236 InChIKey PHYSFJDYRJKPJZ-MPLCHSTDSA-L Marvin 26.1 7 2026-09-22 +CPD-24237 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24237 InChI InChI=1S/C33H57N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(39)17-25(41)53-30-26(34-20(2)38)32(52-22(18-37)28(30)43)54-57(48,49)55-56(46,47)50-19-23-27(42)29(44)31(51-23)36-16-15-24(40)35-33(36)45/h15-16,21-23,26-32,37,39,42-44H,3-14,17-19H2,1-2H3,(H,34,38)(H,46,47)(H,48,49)(H,35,40,45)/p-4/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24237 InChIKey SAIVNKVKFLJFKB-FVPKQKIBSA-J Marvin 26.1 7 2026-09-22 +CPD-24238 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-24238 InChI InChI=1S/C85H160N2O30P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-64(91)53-72(97)113-80-74(86-70(95)51-62(89)47-40-33-26-20-15-17-23-30-37-44-59(2)3)83(117-119(106,107)108)111-68(77(80)100)57-109-82-75(87-71(96)52-63(90)48-41-34-27-21-16-18-24-31-38-45-60(4)5)81(114-73(98)54-65(92)50-43-36-29-22-25-32-39-46-61(6)7)79(116-118(103,104)105)69(112-82)58-110-85(84(101)102)55-66(93)76(99)78(115-85)67(94)56-88/h59-69,74-83,88-94,99-100H,8-58H2,1-7H3,(H,86,95)(H,87,96)(H,101,102)(H2,103,104,105)(H2,106,107,108)/p-7/t62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,85-/m1/s1 C85H153N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-24238 InChIKey GQDQHEHPNREGHT-WRJFNAOWSA-G Marvin 26.1 7 2026-09-22 +CPD-24239 SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCC(C)C)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-24239 InChI InChI=1S/C93H172N2O37P2/c1-8-9-10-11-12-13-14-19-28-35-42-49-66(100)53-76(107)126-86-78(94-74(105)51-64(98)47-40-33-26-20-15-17-23-30-37-44-61(2)3)89(132-134(119,120)121)124-72(82(86)111)59-122-88-79(95-75(106)52-65(99)48-41-34-27-21-16-18-24-31-38-45-62(4)5)87(127-77(108)54-67(101)50-43-36-29-22-25-32-39-46-63(6)7)85(131-133(116,117)118)73(125-88)60-123-92(90(112)113)56-71(81(110)84(129-92)70(104)58-97)128-93(91(114)115)55-68(102)80(109)83(130-93)69(103)57-96/h61-73,78-89,96-104,109-111H,8-60H2,1-7H3,(H,94,105)(H,95,106)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-8/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H164N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD-24239 InChIKey HHYJWGKTFBJMHP-MBLMVFBHSA-F Marvin 26.1 7 2026-09-22 +CPD-24240 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-24240 InChI InChI=1S/C109H202N2O38P2/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)140-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(144-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(148-150(132,133)134)88(75-139-108(106(128)129)71-86(97(126)100(146-108)85(119)73-113)145-109(107(130)131)70-83(117)96(125)99(147-109)84(118)72-112)142-104(95)138-74-87-98(127)102(143-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(105(141-87)149-151(135,136)137)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-127H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,128,129)(H,130,131)(H2,132,133,134)(H2,135,136,137)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H194N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD-24240 InChIKey BAOLWSIZGLSZPF-BNUMJMAJSA-F Marvin 26.1 7 2026-09-22 +CPD-24241 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C93H165N2O33P -6 Marvin 26.1 7 2026-09-22 +CPD-24241 InChI InChI=1S/C93H171N2O33P/c1-8-9-10-11-12-13-14-15-16-23-31-38-45-52-76(105)121-67(51-44-37-30-22-18-20-26-33-40-47-63(4)5)55-75(104)95-79-87(124-77(106)54-66(99)50-43-36-29-24-27-34-41-48-64(6)7)83(110)73(61-120-92(90(112)113)57-71(82(109)86(126-92)70(102)59-97)125-93(91(114)115)56-68(100)80(107)85(127-93)69(101)58-96)122-88(79)119-60-72-81(108)84(111)78(89(123-72)128-129(116,117)118)94-74(103)53-65(98)49-42-35-28-21-17-19-25-32-39-46-62(2)3/h62-73,78-89,96-102,107-111H,8-61H2,1-7H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)/p-6/t65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1 C93H165N2O33P -6 Marvin 26.1 7 2026-09-22 +CPD-24241 InChIKey KGKBCUQPGWRFLF-SIETYASQSA-H Marvin 26.1 7 2026-09-22 +CPD-24242 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24242 InChI InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1/t15-/m1/s1 C16H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24242 InChIKey CBWALJHXHCJYTE-OAHLLOKOSA-M Marvin 26.1 7 2026-09-22 +CPD-24243 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H167N2O33P -6 Marvin 26.1 7 2026-09-22 +CPD-24243 InChI InChI=1S/C94H173N2O33P/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)122-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-121-93(91(113)114)59-72(83(110)87(127-93)71(103)61-98)126-94(92(115)116)58-69(101)81(108)86(128-94)70(102)60-97)123-89(79)120-62-73-84(111)88(125-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(90(124-73)129-130(117,118)119)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-112H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,113,114)(H,115,116)(H2,117,118,119)/p-6/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,93-,94-/m1/s1 C94H167N2O33P -6 Marvin 26.1 7 2026-09-22 +CPD-24243 InChIKey NJDKACIMLGQWOR-DBCDQXIUSA-H Marvin 26.1 7 2026-09-22 +CPD-24244 SMILE CC(C)CCCCCCCCC[C@@H](O)CC([O-])=O C15H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24244 InChI InChI=1S/C15H30O3/c1-13(2)10-8-6-4-3-5-7-9-11-14(16)12-15(17)18/h13-14,16H,3-12H2,1-2H3,(H,17,18)/p-1/t14-/m1/s1 C15H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24244 InChIKey UZKJQTICSQQZOE-CQSZACIVSA-M Marvin 26.1 7 2026-09-22 +CPD-24245 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-22 +CPD-24245 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-94-102(141-92(123)67-80(115)63-55-47-39-33-36-44-52-60-78(7)8)99(128)88(75-137-108(106(129)130)71-86(97(126)101(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)100(145-109)84(118)72-112)139-104(94)136-74-87-98(127)103(142-93(124)68-81(116)62-54-46-38-29-23-20-18-16-14-12-10-2)95(105(140-87)146-147(133,134)135)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-22 +CPD-24245 InChIKey FUDMGIXIZFRMGJ-BNUMJMAJSA-H Marvin 26.1 7 2026-09-22 +CPD-24246 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-22 +CPD-24246 InChI InChI=1S/C146H272N5O73P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-108(165)205-93(64-56-48-40-31-26-28-35-43-51-59-88(5)6)73-107(164)151-113-132(215-110(167)72-92(159)63-55-47-39-33-36-44-52-60-89(7)8)130(222-225(185,186)187)105(213-137(113)198-83-102-118(172)131(214-109(166)71-91(158)62-54-46-38-29-23-20-18-16-14-12-10-2)112(138(210-102)224-226(188,189)190)150-106(163)70-90(157)61-53-45-37-30-25-27-34-42-50-58-87(3)4)84-199-145(143(181)182)75-98(219-146(144(183)184)74-95(160)114(168)127(220-146)96(161)76-152)129(128(221-145)97(162)77-153)223-229(195,196)202-82-94(81-197-136-111(149)121(175)115(169)99(78-154)207-136)206-140-124(178)133(117(171)101(80-156)209-140)217-141-126(180)135(120(174)104(211-141)86-204-228(193,194)201-69-67-148)218-142-125(179)134(216-139-123(177)122(176)116(170)100(79-155)208-139)119(173)103(212-142)85-203-227(191,192)200-68-66-147/h87-105,111-142,152-162,168-180H,9-86,147-149H2,1-8H3,(H,150,163)(H,151,164)(H,181,182)(H,183,184)(H,191,192)(H,193,194)(H,195,196)(H2,185,186,187)(H2,188,189,190)/p-8/t90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137-,138-,139-,140+,141-,142-,145-,146-/m1/s1 C146H264N5O73P5 -8 Marvin 26.1 7 2026-09-22 +CPD-24246 InChIKey DMLUIURBHBYQJY-NPGJUSQMSA-F Marvin 26.1 7 2026-09-22 +CPD-24247 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-22 +CPD-24247 InChI InChI=1S/C152H281N5O75P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-110(172)212-94(64-56-48-40-31-26-28-35-43-51-59-89(5)6)73-109(171)157-114-135(222-111(173)71-92(165)63-55-47-39-33-36-44-52-60-90(7)8)122(181)105(218-142(114)205-84-104-121(180)136(223-112(174)72-93(166)62-54-46-38-29-23-20-18-16-14-12-10-2)115(143(219-104)232-233(195,196)197)156-108(170)70-91(164)61-53-45-37-30-25-27-34-42-50-58-88(3)4)85-206-151(149(191)192)75-99(228-152(150(193)194)74-96(167)116(175)132(229-152)97(168)76-158)134(133(230-151)98(169)77-159)231-236(202,203)209-83-95(82-204-141-113(155)125(184)117(176)100(78-160)214-141)213-145-128(187)137(119(178)102(80-162)216-145)225-146-129(188)138(120(179)103(81-163)217-146)226-147-131(190)140(124(183)107(220-147)87-211-235(200,201)208-69-67-154)227-148-130(189)139(224-144-127(186)126(185)118(177)101(79-161)215-144)123(182)106(221-148)86-210-234(198,199)207-68-66-153/h88-107,113-148,158-169,175-190H,9-87,153-155H2,1-8H3,(H,156,170)(H,157,171)(H,191,192)(H,193,194)(H,198,199)(H,200,201)(H,202,203)(H2,195,196,197)/p-6/t91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142-,143-,144-,145+,146-,147-,148-,151-,152-/m1/s1 C152H275N5O75P4 -6 Marvin 26.1 7 2026-09-22 +CPD-24247 InChIKey IAMYGRKIAFNHTD-ODWDSWNVSA-H Marvin 26.1 7 2026-09-22 +CPD-24248 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-22 +CPD-24248 InChI InChI=1S/C176H321N5O95P4/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-118(200)248-98(64-56-48-40-31-26-28-35-43-51-59-93(5)6)73-117(199)181-122-151(262-119(201)71-96(193)63-55-47-39-33-36-44-52-60-94(7)8)134(213)113(258-162(122)241-88-112-133(212)152(263-120(202)72-97(194)62-54-46-38-29-23-20-18-16-14-12-10-2)123(163(259-112)276-277(231,232)233)180-116(198)70-95(192)61-53-45-37-30-25-27-34-42-50-58-92(3)4)89-242-175(173(227)228)75-103(272-176(174(229)230)74-100(195)124(203)148(273-176)101(196)76-182)150(149(274-175)102(197)77-183)275-280(238,239)245-87-99(86-240-161-121(179)137(216)125(204)104(78-184)250-161)249-165-140(219)153(127(206)106(80-186)252-165)265-167-145(224)158(132(211)111(85-191)254-167)269-171-147(226)160(136(215)115(260-171)91-247-279(236,237)244-69-67-178)271-172-146(225)159(135(214)114(261-172)90-246-278(234,235)243-68-66-177)270-170-144(223)157(131(210)110(84-190)257-170)268-169-143(222)156(130(209)109(83-189)256-169)267-168-142(221)155(129(208)108(82-188)255-168)266-166-141(220)154(128(207)107(81-187)253-166)264-164-139(218)138(217)126(205)105(79-185)251-164/h92-115,121-172,182-197,203-226H,9-91,177-179H2,1-8H3,(H,180,198)(H,181,199)(H,227,228)(H,229,230)(H,234,235)(H,236,237)(H,238,239)(H2,231,232,233)/p-6/t95-,96-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149-,150-,151-,152-,153+,154+,155+,156+,157+,158+,159+,160+,161+,162-,163-,164-,165+,166-,167-,168-,169-,170-,171-,172-,175-,176-/m1/s1 C176H315N5O95P4 -6 Marvin 26.1 7 2026-09-22 +CPD-24248 InChIKey QFPFQGNJVSRQIG-KZKRGLLBSA-H Marvin 26.1 7 2026-09-22 +CPD-24249 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-22 +CPD-24249 InChI InChI=1S/C170H312N5O93P5/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-116(193)241-97(64-56-48-40-31-26-28-35-43-51-59-92(5)6)73-115(192)175-121-148(255-118(195)72-96(187)63-55-47-39-33-36-44-52-60-93(7)8)146(266-269(221,222)223)113(253-157(121)234-87-110-130(204)147(254-117(194)71-95(186)62-54-46-38-29-23-20-18-16-14-12-10-2)120(158(250-110)268-270(224,225)226)174-114(191)70-94(185)61-53-45-37-30-25-27-34-42-50-58-91(3)4)88-235-169(167(217)218)75-102(263-170(168(219)220)74-99(188)122(196)143(264-170)100(189)76-176)145(144(265-169)101(190)77-177)267-273(231,232)238-86-98(85-233-156-119(173)133(207)123(197)103(78-178)243-156)242-160-136(210)149(125(199)105(80-180)245-160)260-165-142(216)155(132(206)112(251-165)90-240-272(229,230)237-69-67-172)262-166-141(215)154(131(205)111(252-166)89-239-271(227,228)236-68-66-171)261-164-140(214)153(129(203)109(84-184)249-164)259-163-139(213)152(128(202)108(83-183)248-163)258-162-138(212)151(127(201)107(82-182)247-162)257-161-137(211)150(126(200)106(81-181)246-161)256-159-135(209)134(208)124(198)104(79-179)244-159/h91-113,119-166,176-190,196-216H,9-90,171-173H2,1-8H3,(H,174,191)(H,175,192)(H,217,218)(H,219,220)(H,227,228)(H,229,230)(H,231,232)(H2,221,222,223)(H2,224,225,226)/p-8/t94-,95-,96-,97-,98+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160+,161-,162-,163-,164-,165-,166-,169-,170-/m1/s1 C170H304N5O93P5 -8 Marvin 26.1 7 2026-09-22 +CPD-24249 InChIKey IZDVIFFPXDPLPX-FASOSLGDSA-F Marvin 26.1 7 2026-09-22 +CPD-24250 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]5O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](C)[C@@H](O[C@H]%13O[C@H](CO[C@H]%14O[C@H](CO)[C@H](O)[C@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O[C@@H]%16O[C@H](C)[C@@H](O[C@H]%17O[C@H](CO[C@H]%18O[C@H](CO)[C@H](O)[C@H](O[C@@H]%19O[C@H](CO)[C@H](O)[C@H](O[C@@H]%20O[C@H](C)[C@@H](O[C@H]%21O[C@H](CO[C@H]%22O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]%22O)[C@@H](O)[C@H](O)[C@H]%21O)[C@H](O)[C@@H]%20O)[C@H]%19O)[C@H]%18O)[C@@H](O)[C@H](O)[C@H]%17O)[C@H](O)[C@@H]%16O)[C@H]%15O)[C@H]%14O)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O)[C@@H]%12O)[C@H]%11O)[C@@H]%10O)[C@@H]9O)[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C242H425N5O150P5R -6 Marvin 26.1 7 2026-09-22 +CPD-24251 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-22 +CPD-24251 InChI InChI=1S/C112H209N2O43P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-94(127)147-85(64-56-48-40-31-26-28-35-43-51-59-79(5)6)69-93(126)114-98-106(151-96(129)68-83(120)63-55-47-39-33-36-44-52-60-80(7)8)104(155-158(136,137)138)91(77-145-111(109(132)133)71-89(152-112(110(134)135)70-86(122)99(130)101(153-112)87(123)73-116)103(102(154-111)88(124)74-117)156-160(142,143)146-75-84(121)72-115)149-107(98)144-76-90-100(131)105(150-95(128)67-82(119)62-54-46-38-29-23-20-18-16-14-12-10-2)97(108(148-90)157-159(139,140)141)113-92(125)66-81(118)61-53-45-37-30-25-27-34-42-50-58-78(3)4/h78-91,97-108,115-124,130-131H,9-77H2,1-8H3,(H,113,125)(H,114,126)(H,132,133)(H,134,135)(H,142,143)(H2,136,137,138)(H2,139,140,141)/p-9/t81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N2O43P3 -9 Marvin 26.1 7 2026-09-22 +CPD-24251 InChIKey LPCGKLJVQCDNGQ-CVXIDNDMSA-E Marvin 26.1 7 2026-09-22 +CPD-24252 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@@H](O)CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24252 InChI InChI=1S/C118H220N3O47P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-96(134)157-86(64-56-48-40-31-26-28-35-43-51-59-80(5)6)69-95(133)121-101-111(162-98(136)68-84(127)63-55-47-39-33-36-44-52-60-81(7)8)109(166-169(145,146)147)93(78-155-117(115(141)142)71-90(163-118(116(143)144)70-87(129)102(137)106(164-118)88(130)72-122)108(107(165-117)89(131)73-123)167-171(151,152)156-76-85(128)75-153-112-99(119)105(140)103(138)91(74-124)158-112)160-113(101)154-77-92-104(139)110(161-97(135)67-83(126)62-54-46-38-29-23-20-18-16-14-12-10-2)100(114(159-92)168-170(148,149)150)120-94(132)66-82(125)61-53-45-37-30-25-27-34-42-50-58-79(3)4/h79-93,99-114,122-131,137-140H,9-78,119H2,1-8H3,(H,120,132)(H,121,133)(H,141,142)(H,143,144)(H,151,152)(H2,145,146,147)(H2,148,149,150)/p-8/t82-,83-,84-,85+,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,117-,118-/m1/s1 C118H212N3O47P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24252 InChIKey MKXPCVSYWUOYIO-UQJBDPFNSA-F Marvin 26.1 7 2026-09-22 +CPD-24253 SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24253 InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11+,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24253 InChIKey CYKLRRKFBPBYEI-UTCVYIIUSA-L Marvin 26.1 7 2026-09-22 +CPD-24254 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24254 InChI InChI=1S/C142H260N3O67P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-104(161)193-89(64-56-48-40-31-26-28-35-43-51-59-84(5)6)69-103(160)145-109-128(203-106(163)68-88(155)63-55-47-39-33-36-44-52-60-85(7)8)126(210-213(181,182)183)101(201-133(109)190-81-100-116(170)127(202-105(162)67-87(154)62-54-46-38-29-23-20-18-16-14-12-10-2)108(134(200-100)212-214(184,185)186)144-102(159)66-86(153)61-53-45-37-30-25-27-34-42-50-58-83(3)4)82-191-141(139(177)178)71-94(207-142(140(179)180)70-91(156)110(164)123(208-142)92(157)72-146)125(124(209-141)93(158)73-147)211-215(187,188)192-80-90(79-189-132-107(143)117(171)111(165)95(74-148)195-132)194-136-120(174)129(113(167)97(76-150)197-136)205-138-122(176)131(115(169)99(78-152)199-138)206-137-121(175)130(114(168)98(77-151)198-137)204-135-119(173)118(172)112(166)96(75-149)196-135/h83-101,107-138,146-158,164-176H,9-82,143H2,1-8H3,(H,144,159)(H,145,160)(H,177,178)(H,179,180)(H,187,188)(H2,181,182,183)(H2,184,185,186)/p-8/t86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117+,118+,119+,120+,121+,122+,123-,124-,125-,126-,127-,128-,129+,130+,131+,132+,133-,134-,135-,136+,137-,138-,141-,142-/m1/s1 C142H252N3O67P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24254 InChIKey HJHHAKADPAUJET-NGRQBDBXSA-F Marvin 26.1 7 2026-09-22 +CPD-24255 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])(=O)OC[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH3+])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24255 InChI InChI=1S/C124H230N3O52P3/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-98(140)166-86(64-56-48-40-31-26-28-35-43-51-59-81(5)6)69-97(139)127-103-116(173-100(142)68-85(134)63-55-47-39-33-36-44-52-60-82(7)8)114(177-180(154,155)156)95(171-118(103)163-78-94-107(146)115(172-99(141)67-84(133)62-54-46-38-29-23-20-18-16-14-12-10-2)102(119(170-94)179-181(157,158)159)126-96(138)66-83(132)61-53-45-37-30-25-27-34-42-50-58-80(3)4)79-164-123(121(150)151)71-91(174-124(122(152)153)70-88(135)104(143)111(175-124)89(136)72-128)113(112(176-123)90(137)73-129)178-182(160,161)165-77-87(167-120-110(149)109(148)106(145)93(75-131)169-120)76-162-117-101(125)108(147)105(144)92(74-130)168-117/h80-95,101-120,128-137,143-149H,9-79,125H2,1-8H3,(H,126,138)(H,127,139)(H,150,151)(H,152,153)(H,160,161)(H2,154,155,156)(H2,157,158,159)/p-8/t83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,101-,102-,103-,104-,105-,106-,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117+,118-,119-,120+,123-,124-/m1/s1 C124H222N3O52P3 -8 Marvin 26.1 7 2026-09-22 +CPD-24255 InChIKey RAJCHCSOMXQUMS-SXUVVIGJSA-F Marvin 26.1 7 2026-09-22 +CPD-24256 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H195N2O35P -6 Marvin 26.1 7 2026-09-22 +CPD-24256 InChI InChI=1S/C109H201N2O35P/c1-9-11-13-15-17-19-21-22-24-32-41-49-57-65-91(122)138-82(64-56-48-40-31-26-28-35-43-51-59-77(5)6)69-90(121)111-95-103(142-93(124)68-81(116)63-55-47-39-33-36-44-52-60-78(7)8)101(146-147(133,134)135)88(75-137-108(106(129)130)71-86(97(126)100(144-108)85(119)73-113)143-109(107(131)132)70-83(117)96(125)99(145-109)84(118)72-112)140-105(95)136-74-87-98(127)102(141-92(123)67-80(115)62-54-46-38-29-23-20-18-16-14-12-10-2)94(104(128)139-87)110-89(120)66-79(114)61-53-45-37-30-25-27-34-42-50-58-76(3)4/h76-88,94-105,112-119,125-128H,9-75H2,1-8H3,(H,110,120)(H,111,121)(H,129,130)(H,131,132)(H2,133,134,135)/p-6/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104+,105-,108-,109-/m1/s1 C109H195N2O35P -6 Marvin 26.1 7 2026-09-22 +CPD-24256 InChIKey GQPZABVSDYRGFL-KVAFDUGESA-H Marvin 26.1 7 2026-09-22 +CPD-24257 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C94H168N2O30 -4 Marvin 26.1 7 2026-09-22 +CPD-24257 InChI InChI=1S/C94H172N2O30/c1-7-9-11-13-15-17-19-20-22-30-36-42-48-54-77(106)120-68(53-47-41-35-29-24-26-32-38-44-50-65(5)6)57-76(105)95-79-85(112)82(109)74(63-119-93(91(114)115)59-72(83(110)87(125-93)71(103)61-98)124-94(92(116)117)58-69(101)81(108)86(126-94)70(102)60-97)122-90(79)118-62-73-84(111)88(123-78(107)56-67(100)52-46-40-34-27-21-18-16-14-12-10-8-2)80(89(113)121-73)96-75(104)55-66(99)51-45-39-33-28-23-25-31-37-43-49-64(3)4/h64-74,79-90,97-103,108-113H,7-63H2,1-6H3,(H,95,105)(H,96,104)(H,114,115)(H,116,117)/p-4/t66-,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90-,93-,94-/m1/s1 C94H168N2O30 -4 Marvin 26.1 7 2026-09-22 +CPD-24257 InChIKey FJLPHGMSBCMNTE-NHJWEXJISA-J Marvin 26.1 7 2026-09-22 +CPD-24258 SMILE CCCCCC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24258 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,18-19,22-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t18-,19+/m1/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24258 InChIKey KMQGFEBCBYXSPZ-OABWHSJTSA-M Marvin 26.1 7 2026-09-22 +CPD-24260 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1CCCCCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24260 InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-16,18H,2-11H2,1H3,(H,23,24)/p-1/b14-12+/t16-,18+/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24260 InChIKey YKXHFAJZOFTAOC-DTXSUPOZSA-M Marvin 26.1 7 2026-09-22 +CPD-24261 SMILE CCCCCC(=O)\C=C\[C@H]1C=CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24261 InChI InChI=1S/C20H28O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-16,18H,2-3,5-6,8-11H2,1H3,(H,23,24)/p-1/b7-4-,14-12+/t16-,18+/m0/s1 C20H27O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24261 InChIKey RUGFWIZERKDVHV-PNSDQPDTSA-M Marvin 26.1 7 2026-09-22 +CPD-24263 SMILE CCC(=O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H27O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24263 InChI InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/p-1/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24263 InChIKey CMOJNYRANQREGD-IJDHQMKWSA-M Marvin 26.1 7 2026-09-22 +CPD-24264 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/C(=O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24264 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,19,21,23,25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,21-/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24264 InChIKey LUPPRXHPUZNWES-BZRROHBCSA-M Marvin 26.1 7 2026-09-22 +CPD-24265 SMILE CC\C=C/CC(=O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24265 InChI InChI=1S/C22H30O5/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20(24)21(25)17-12-8-13-18-22(26)27/h3-12,15-16,20-21,24-25H,2,13-14,17-18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t20-,21+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24265 InChIKey UKRCOMRGFCFHQM-VPHBCXEASA-M Marvin 26.1 7 2026-09-22 +CPD-24266 SMILE CC\C=C/C[C@H](O)[C@H](O)\C=C\C=C\C=C/C=C/C(=O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24266 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,20-21,24-25H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t20-,21+/m0/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24266 InChIKey FFBDGMOHDOFVHM-JXVZLQIESA-M Marvin 26.1 7 2026-09-22 +CPD-24267 SMILE CC\C=C/C[C@H](O)C(=O)\C=C\C=C\C=C/C=C/[C@@H](O)C\C=C/CCC([O-])=O C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24267 InChI InChI=1S/C22H30O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-20,23-24H,2,13,15-16,18H2,1H3,(H,26,27)/p-1/b6-4-,7-5+,9-3-,11-8-,14-10+,17-12+/t19-,20+/m1/s1 C22H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24267 InChIKey CTWAHHIYDLSAPS-UHJGEWICSA-M Marvin 26.1 7 2026-09-22 +CPD-24268 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]1O C78H137N2O31P -6 Marvin 26.1 7 2026-09-22 +CPD-24268 InChI InChI=1S/C78H143N2O31P/c1-6-7-8-9-10-11-12-13-14-21-26-31-36-41-62(89)105-53(40-35-30-25-20-16-18-23-28-33-38-51(4)5)43-61(88)80-63-69(94)67(92)59(49-104-77(75(96)97)45-57(68(93)72(109-77)56(86)47-82)108-78(76(98)99)44-54(84)65(90)71(110-78)55(85)46-81)106-73(63)103-48-58-66(91)70(95)64(74(107-58)111-112(100,101)102)79-60(87)42-52(83)39-34-29-24-19-15-17-22-27-32-37-50(2)3/h50-59,63-74,81-86,90-95H,6-49H2,1-5H3,(H,79,87)(H,80,88)(H,96,97)(H,98,99)(H2,100,101,102)/p-6/t52-,53-,54-,55-,56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m1/s1 C78H137N2O31P -6 Marvin 26.1 7 2026-09-22 +CPD-24268 InChIKey XGTSVSLSMKUYOZ-CGMHFIPRSA-H Marvin 26.1 7 2026-09-22 +CPD-24269 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCC(C)C)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCC(C)C C109H196N2O32 -4 Marvin 26.1 7 2026-09-22 +CPD-24269 InChI 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InChI=1S/C70H117NO17P2/c1-49(2)24-14-25-50(3)26-15-27-51(4)28-16-29-52(5)30-17-31-53(6)32-18-33-54(7)34-19-35-55(8)36-20-37-56(9)38-21-39-57(10)40-22-41-58(11)42-23-43-59(12)45-47-83-89(79,80)88-90(81,82)87-69-63(71-60(13)74)68(65(76)62(48-73)85-69)86-70-67(78)66(77)64(75)61(84-70)44-46-72/h24,26,28,30,32,34,36,38,40,42,45,61-70,72-73,75-78H,14-23,25,27,29,31,33,35,37,39,41,43-44,46-48H2,1-13H3,(H,71,74)(H,79,80)(H,81,82)/p-3/b50-26+,51-28+,52-30-,53-32-,54-34-,55-36-,56-38-,57-40-,58-42-,59-45-/t61-,62-,63-,64-,65-,66+,67+,68-,69-,70+/m1/s1 C70H114NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24304 InChIKey HQBPBIDBZYWOKM-GSKKMKFWSA-K Marvin 26.1 7 2026-09-22 +CPD-24305 SMILE CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C76H124NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24305 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]3N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CCO)[C@@H](O)[C@H](O)[C@@H]1O C83H136NO26P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24306 InChI 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CC(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]5[C@@H](O)[C@H](O[C@H]6[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]7NC(C)=O)[C@H]6O)O[C@H]5C(C)O)[C@H]4O)O[C@H]3C(C)O)[C@H]2O)[C@H](O)[C@H]1O[*] C102H168NO39P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24309 SMILE CO[C@@H]1[C@@H](O)[C@@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)O[C@H]1C(C)O C109H181NO44P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24311 SMILE 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C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24428 InChI InChI=1S/C20H33N3O16P2/c1-8-6-23(20(30)22-18(8)29)14-5-11(25)12(37-14)7-35-40(31,32)39-41(33,34)38-19-17(28)16(27)15(10(3)36-19)21-13(26)4-9(2)24/h6,9-12,14-17,19,24-25,27-28H,4-5,7H2,1-3H3,(H,21,26)(H,31,32)(H,33,34)(H,22,29,30)/p-4/t9-,10+,11-,12+,14+,15+,16-,17+,19+/m0/s1 C20H29N3O16P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24428 InChIKey PSHLANAOTIBYPZ-LWGDBZCBSA-J Marvin 26.1 7 2026-09-22 +CPD-24429 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C65H104NO13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24429 InChI InChI=1S/C65H107NO13P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-76-80(71,72)79-81(73,74)78-65-62(66-59(13)67)64(70)63(69)61(77-65)47-75-60(14)68/h25,27,29,31,33,35,37,39,41,43,45,61-65,69-70H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,66,67)(H,71,72)(H,73,74)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t61-,62-,63-,64-,65-/m1/s1 C65H104NO13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24429 InChIKey LJPQRUQXQNBKNF-HDACEGIYSA-K Marvin 26.1 7 2026-09-22 +CPD-24430 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O C71H114NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24430 InChI InChI=1S/C71H117NO17P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-84-90(79,80)89-91(81,82)88-70-64(72-61(14)73)69(66(76)63(86-70)48-83-62(15)74)87-71-68(78)67(77)65(75)60(13)85-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,75-78H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,73)(H,79,80)(H,81,82)/p-3/b50-28+,51-30+,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-,59-46-/t60-,63+,64+,65-,66+,67+,68+,69+,70+,71-/m0/s1 C71H114NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24430 InChIKey AEPANDBCYBKJPN-LDWYZUIKSA-K Marvin 26.1 7 2026-09-22 +CPD-24431 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N=C(C)[O-] C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24431 InChI InChI=1S/C79H130N2O22P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-96-104(91,92)103-105(93,94)102-78-69(81-64(15)84)76(71(87)67(99-78)50-95-65(16)85)101-79-74(90)73(89)75(62(13)97-79)100-77-68(80-63(14)83)72(88)70(86)66(49-82)98-77/h27,29,31,33,35,37,39,41,43,45,47,62,66-79,82,86-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,80,83)(H,81,84)(H,91,92)(H,93,94)/p-4/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,66+,67+,68+,69+,70-,71+,72+,73-,74+,75-,76+,77-,78+,79-/m0/s1 C79H126N2O22P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24431 InChIKey WDUDWLQPEWARDQ-CSIFTYKCSA-J Marvin 26.1 7 2026-09-22 +CPD-24432 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24432 InChI InChI=1S/C89H147N3O27P2/c1-54(2)29-19-30-55(3)31-20-32-56(4)33-21-34-57(5)35-22-36-58(6)37-23-38-59(7)39-24-40-60(8)41-25-42-61(9)43-26-44-62(10)45-27-46-63(11)47-28-48-64(12)49-50-110-120(105,106)119-121(107,108)118-87-76(91-69(17)96)85(77(99)72(114-87)53-109-70(18)97)117-89-82(104)80(102)83(67(15)112-89)115-86-75(90-68(16)95)79(101)84(71(52-93)113-86)116-88-81(103)78(100)74(66(14)111-88)92-73(98)51-65(13)94/h29,31,33,35,37,39,41,43,45,47,49,65-67,71-72,74-89,93-94,99-104H,19-28,30,32,34,36,38,40,42,44,46,48,50-53H2,1-18H3,(H,90,95)(H,91,96)(H,92,98)(H,105,106)(H,107,108)/p-5/b55-31+,56-33+,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-/t65-,66+,67-,71+,72+,74+,75+,76+,77+,78-,79+,80-,81+,82+,83-,84-,85+,86-,87+,88+,89-/m0/s1 C89H142N3O27P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24432 InChIKey CAJKWTCSGZCTNT-MOFYYNMLSA-I Marvin 26.1 7 2026-09-22 +CPD-24433 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)O[C@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O)[C@@H]4N=C(C)[O-])[C@H](O)[C@@H]3O)[C@H](N=C(C)[O-])[C@H]2O)[C@H](O)[C@H]1O C34H54N3O21 -3 Marvin 26.1 7 2026-09-22 +CPD-24433 InChI InChI=1S/C34H57N3O21/c1-10(39)7-18(43)37-19-11(2)52-33(26(48)23(19)45)57-29-16(8-38)55-32(20(24(29)46)35-13(4)40)56-28-12(3)53-34(27(49)25(28)47)58-30-21(36-14(5)41)31(50)54-17(22(30)44)9-51-15(6)42/h10-12,16-17,19-34,38-39,44-50H,7-9H2,1-6H3,(H,35,40)(H,36,41)(H,37,43)/p-3/t10-,11+,12-,16+,17+,19+,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33+,34-/m0/s1 C34H54N3O21 -3 Marvin 26.1 7 2026-09-22 +CPD-24433 InChIKey UOCGKDJSABONFK-NGJJJKCDSA-K Marvin 26.1 7 2026-09-22 +CPD-24434 SMILE C[C@H](O)CC(=O)N[C@@H]1[C@@H](C)O[C@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](COC(C)=O)O[C@@H](O[C@@H]8[C@@H](O)[C@H](NC(=O)C[C@H](C)O)[C@@H](C)O[C@@H]8O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]9[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](COC(C)=O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10NC(C)=O)[C@H](O)[C@@H]9O)O[C@@H]8CO)[C@@H]7NC(C)=O)[C@H](O)[C@@H]6O)O[C@@H]5CO)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O[*])[C@H]1O C157H254N9O67P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24435 SMILE C[C@H](O)CC([O-])=N C4H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24435 InChI InChI=1S/C4H9NO2/c1-3(6)2-4(5)7/h3,6H,2H2,1H3,(H2,5,7)/p-1/t3-/m0/s1 C4H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24435 InChIKey OOHIGOIEQKKEPK-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-24436 SMILE C[C@H](O)CC([O-])=N[C@@H]1[C@@H](C)OC(O)[C@H](O)[C@H]1O C10H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-24436 InChI InChI=1S/C10H19NO6/c1-4(12)3-6(13)11-7-5(2)17-10(16)9(15)8(7)14/h4-5,7-10,12,14-16H,3H2,1-2H3,(H,11,13)/p-1/t4-,5+,7+,8-,9+,10?/m0/s1 C10H18NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-24436 InChIKey YEXVCUKUHWWKDH-MVWXXVHSSA-M Marvin 26.1 7 2026-09-22 +CPD-24437 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24437 InChI InChI=1S/C17H25N6O15P2/c1-5-7(20-4-24)10(26)12(28)16(35-5)37-40(32,33)38-39(30,31)34-2-6-9(25)11(27)15(36-6)23-3-19-8-13(23)21-17(18)22-14(8)29/h3-7,9-12,15-16,25-28H,2H2,1H3,(H5-,18,20,21,22,24,29,30,31,32,33)/q-1/p-3/t5-,6-,7-,9-,10+,11-,12+,15-,16-/m1/s1 C17H22N6O15P2 -4 Marvin 26.1 7 2026-09-22 +CPD-24437 InChIKey PBDMNFQHNYWWLN-KFYKYABVSA-K Marvin 26.1 7 2026-09-22 +CPD-24438 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1O C63H102NO11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24438 InChI InChI=1S/C63H105NO11P2/c1-47(2)25-15-26-48(3)27-16-28-49(4)29-17-30-50(5)31-18-32-51(6)33-19-34-52(7)35-20-36-53(8)37-21-38-54(9)39-22-40-55(10)41-23-42-56(11)43-24-44-57(12)45-46-72-76(68,69)75-77(70,71)74-63-60(64-59(14)65)62(67)61(66)58(13)73-63/h25,27,29,31,33,35,37,39,41,43,45,58,60-63,66-67H,15-24,26,28,30,32,34,36,38,40,42,44,46H2,1-14H3,(H,64,65)(H,68,69)(H,70,71)/p-3/b48-27+,49-29+,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-,57-45-/t58-,60-,61-,62-,63-/m1/s1 C63H102NO11P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24438 InChIKey PTRCKQFHHUDBPZ-OIZHHVDHSA-K Marvin 26.1 7 2026-09-22 +CPD-24440 SMILE N[C@@H]1[C@@H]([NH3+])C(O)C[C@H](CO)[C@H]1O C7H17N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-24440 InChI InChI=1S/C7H16N2O3/c8-5-4(11)1-3(2-10)7(12)6(5)9/h3-7,10-12H,1-2,8-9H2/p+1/t3-,4?,5+,6-,7-/m1/s1 C7H17N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-24440 InChIKey XAQXKZNORJFKEJ-SYFPXZNOSA-O Marvin 26.1 7 2026-09-22 +CPD-24442 SMILE CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24442 InChI InChI=1S/C17H28N4O16P2/c1-6(23)19-11-10(18)12(25)7(4-22)35-16(11)36-39(31,32)37-38(29,30)33-5-8-13(26)14(27)15(34-8)21-3-2-9(24)20-17(21)28/h2-3,7-8,10-16,22,25-27H,4-5,18H2,1H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/p-3/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H25N4O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24442 InChIKey QPTCOSNRFJXEED-CFRASDGPSA-K Marvin 26.1 7 2026-09-22 +CPD-24443 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24443 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7+/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24443 InChIKey KAJHPVUZWACAHM-VEIUFWFVSA-M Marvin 26.1 7 2026-09-22 +CPD-24444 SMILE C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24444 InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7-/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-24444 InChIKey KAJHPVUZWACAHM-ULQPCXBYSA-M Marvin 26.1 7 2026-09-22 +CPD-24445 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1[NH3+] C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24445 InChI InChI=1S/C16H25N6O13P2/c1-5-6(17)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)22-4-19-9-12(22)20-16(18)21-13(9)26/h4-8,10-11,14-15,23-25H,2-3,17H2,1H3,(H4-,18,20,21,26,27,28,29,30)/q-1/p-1/t5-,6+,7+,8-,10-,11-,14-,15-/m1/s1 C16H24N6O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-24445 InChIKey NOJSPWHOXMUJHK-CYCRINRGSA-M Marvin 26.1 7 2026-09-22 +CPD-24446 SMILE CC(=O)N[C@@H]1[C@@H](NC(=O)C[C@H](O)C[*])[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O C21H31N4O18P2R -2 Marvin 26.1 7 2026-09-22 +CPD-24447 SMILE CCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24447 InChI InChI=1S/C29H50N4O18P2/c1-3-4-5-6-7-8-9-10-17(36)13-21(38)31-22-23(30-16(2)35)28(49-18(14-34)24(22)39)50-53(45,46)51-52(43,44)47-15-19-25(40)26(41)27(48-19)33-12-11-20(37)32-29(33)42/h11-12,17-19,22-28,34,36,39-41H,3-10,13-15H2,1-2H3,(H,30,35)(H,31,38)(H,43,44)(H,45,46)(H,32,37,42)/p-5/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N4O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24447 InChIKey AGYVEKOUTSGPCD-SSVOXRMNSA-I Marvin 26.1 7 2026-09-22 +CPD-24449 SMILE OC(=NCCCC[NH2+]CCCN=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C21H27N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-24449 InChI InChI=1S/C21H27N3O6/c25-16-8-3-6-14(18(16)27)20(29)23-12-2-1-10-22-11-5-13-24-21(30)15-7-4-9-17(26)19(15)28/h3-4,6-9,22,25-28H,1-2,5,10-13H2,(H,23,29)(H,24,30) C21H27N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-24449 InChIKey MNVMFIYGHOFQEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24450 SMILE [O-]C(=O)C1CSC(=[NH2+])N1 C4H6N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-24450 InChI InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8) C4H6N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-24450 InChIKey VHPXSBIFWDAFMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24451 SMILE [O-]C(=[NH2+])N[C@@H](CS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-24451 InChI InChI=1S/C4H8N2O3S/c5-4(9)6-2(1-10)3(7)8/h2,10H,1H2,(H,7,8)(H3,5,6,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-24451 InChIKey APFSAMXTZRYBKF-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-24452 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]8O[C@@H]9CO[C@](C)(O[C@H]9[C@H](O)[C@H]8O)C([O-])=O)[C@H]7O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](COC(C)=O)[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%11O[C@H](COC(=O)CCC([O-])=O)[C@@H](O)[C@H](O[C@@H]%12O[C@@H]%13CO[C@](C)(O[C@H]%13[C@H](O)[C@H]%12O)C([O-])=O)[C@H]%11O)[C@H]%10O)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O C169H262O99P2 -6 Marvin 26.1 7 2026-09-22 +CPD-24452 InChI InChI=1S/C169H268O99P2/c1-17-69(2)28-18-29-70(3)30-19-31-71(4)32-20-33-72(5)34-21-35-73(6)36-22-37-74(7)38-23-39-75(8)40-24-41-76(9)42-25-43-77(10)44-26-45-78(11)46-27-47-79(12)58-237-269(223,224)268-270(225,226)267-165-136(218)147(108(190)85(55-173)241-165)260-156-125(207)115(197)138(87(57-175)243-156)255-158-127(209)117(199)140(94(250-158)65-228-81(14)177)257-159-128(210)118(200)141(95(251-159)66-234-151-122(204)112(194)103(185)89(245-151)62-233-153-132(214)145(106(188)83(53-171)239-153)264-164-135(217)149(110(192)92(248-164)60-230-101(183)51-49-99(180)181)262-161-130(212)120(202)143-97(253-161)68-236-169(16,266-143)167(221)222)258-162-133(215)146(107(189)84(54-172)240-162)259-155-124(206)114(196)137(86(56-174)242-155)254-157-126(208)116(198)139(93(249-157)64-227-80(13)176)256-154-123(205)113(195)104(186)90(246-154)63-231-150-121(203)111(193)102(184)88(244-150)61-232-152-131(213)144(105(187)82(52-170)238-152)263-163-134(216)148(109(191)91(247-163)59-229-100(182)50-48-98(178)179)261-160-129(211)119(201)142-96(252-160)67-235-168(15,265-142)166(219)220/h17,29,31,33,35,37,39,41,43,45,47,82-97,102-165,170-175,184-218H,18-28,30,32,34,36,38,40,42,44,46,48-68H2,1-16H3,(H,178,179)(H,180,181)(H,219,220)(H,221,222)(H,223,224)(H,225,226)/p-6/b69-17-,70-29-,71-31-,72-33-,73-35-,74-37-,75-39-,76-41-,77-43+,78-45+,79-47+/t82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,102-,103-,104-,105-,106-,107+,108+,109-,110-,111+,112+,113+,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165-,168-,169-/m1/s1 C169H262O99P2 -6 Marvin 26.1 7 2026-09-22 +CPD-24452 InChIKey LNLAHTYYKFYZIR-ZKEJOYOQSA-H Marvin 26.1 7 2026-09-22 +CPD-24453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1N=C(C)[O-] C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24453 InChI InChI=1S/C87H145NO32P2/c1-51(2)24-14-25-52(3)26-15-27-53(4)28-16-29-54(5)30-17-31-55(6)32-18-33-56(7)34-19-35-57(8)36-20-37-58(9)38-21-39-59(10)40-22-41-60(11)42-23-43-61(12)44-45-109-121(105,106)120-122(107,108)119-83-68(88-62(13)94)79(72(98)66(49-92)110-83)115-87-82(80(73(99)67(50-93)114-87)116-84-77(103)74(100)69(95)63(46-89)111-84)118-86-81(76(102)71(97)65(48-91)113-86)117-85-78(104)75(101)70(96)64(47-90)112-85/h24,26,28,30,32,34,36,38,40,42,44,63-87,89-93,95-104H,14-23,25,27,29,31,33,35,37,39,41,43,45-50H2,1-13H3,(H,88,94)(H,105,106)(H,107,108)/p-3/b52-26+,53-28+,54-30-,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77-,78+,79-,80+,81+,82+,83-,84-,85-,86-,87+/m1/s1 C87H142NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD-24453 InChIKey CQOMGMWRRYYIHK-QBSSMFSSSA-K Marvin 26.1 7 2026-09-22 +CPD-24454 SMILE [O-]C(=O)C1=C(\C(=C\c2ccccc2)C(=O)O1)c1ccccc1 C18H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24454 InChI InChI=1S/C18H12O4/c19-17(20)16-15(13-9-5-2-6-10-13)14(18(21)22-16)11-12-7-3-1-4-8-12/h1-11H,(H,19,20)/p-1/b14-11- C18H11O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24454 InChIKey HXJRAGITJNXHBB-KAMYIIQDSA-M Marvin 26.1 7 2026-09-22 +CPD-24455 SMILE OC(C1C(=O)OC([O-])=C1c1ccccc1)c1ccccc1 C17H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24455 InChI InChI=1S/C17H14O4/c18-15(12-9-5-2-6-10-12)14-13(16(19)21-17(14)20)11-7-3-1-4-8-11/h1-10,14-15,18-19H/p-1 C17H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24455 InChIKey QOYGPQXWVJNFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24456 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-22 +CPD-24456 InChI InChI=1S/C38H51N8O22P/c1-15(20-12-40-32-28(42-20)35(60)46-38(39)45-32)41-17-4-2-16(3-5-17)10-21(47)29(55)22(48)13-65-37-31(57)30(56)24(67-37)14-66-69(63,64)68-23(7-9-26(51)52)34(59)43-18(6-8-25(49)50)33(58)44-19(36(61)62)11-27(53)54/h2-5,12,15,18-19,21-24,29-31,37,41,47-48,55-57H,6-11,13-14H2,1H3,(H,43,59)(H,44,58)(H,49,50)(H,51,52)(H,53,54)(H,61,62)(H,63,64)(H3,39,40,45,46,60)/p-6/t15-,18+,19+,21+,22-,23+,24-,29+,30-,31-,37+/m1/s1 C38H45N8O22P -6 Marvin 26.1 7 2026-09-22 +CPD-24456 InChIKey QZUKXTYVYRNLDR-VVSJFISNSA-H Marvin 26.1 7 2026-09-22 +CPD-24457 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24457 InChI InChI=1S/C33H44N7O19P/c1-13(17-10-35-28-24(37-17)30(51)40-33(34)39-28)36-15-4-2-14(3-5-15)8-18(41)25(47)19(42)11-56-32-27(49)26(48)21(58-32)12-57-60(54,55)59-20(6-7-22(43)44)29(50)38-16(31(52)53)9-23(45)46/h2-5,10,13,16,18-21,25-27,32,36,41-42,47-49H,6-9,11-12H2,1H3,(H,38,50)(H,43,44)(H,45,46)(H,52,53)(H,54,55)(H3,34,35,39,40,51)/p-4/t13-,16+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O19P -4 Marvin 26.1 7 2026-09-22 +CPD-24457 InChIKey AGWYURZXJWVSJF-RXVRRASSSA-J Marvin 26.1 7 2026-09-22 +CPD-24458 SMILE C[C@@H](Nc1cc(O)c(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1O)c1cnc2NC(=[NH2+])N=C(O)c2n1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-22 +CPD-24458 InChI InChI=1S/C33H44N7O21P/c1-11(15-8-35-28-24(37-15)30(53)40-33(34)39-28)36-13-6-16(41)12(4-17(13)42)5-18(43)25(49)19(44)9-58-32-27(51)26(50)21(60-32)10-59-62(56,57)61-20(2-3-22(45)46)29(52)38-14(31(54)55)7-23(47)48/h4,6,8,11,14,18-21,25-27,32,36,41-44,49-51H,2-3,5,7,9-10H2,1H3,(H,38,52)(H,45,46)(H,47,48)(H,54,55)(H,56,57)(H3,34,35,39,40,53)/p-4/t11-,14+,18+,19-,20+,21-,25+,26-,27-,32+/m1/s1 C33H40N7O21P -4 Marvin 26.1 7 2026-09-22 +CPD-24458 InChIKey UMVGGCOKTGKNSK-ZXDIVIMJSA-J Marvin 26.1 7 2026-09-22 +CPD-24459 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=N)Nc2nc1C C33H46N7O14 -1 Marvin 26.1 7 2026-09-22 +CPD-24459 InChI InChI=1S/C33H47N7O14/c1-12(21-13(2)36-29-23(38-21)30(50)40-33(34)39-29)35-16-6-4-15(5-7-16)8-17(43)24(45)18(44)10-51-32-28(49)26(47)20(54-32)11-52-31-22(37-14(3)42)27(48)25(46)19(9-41)53-31/h4-7,12,17-20,22,24-28,31-32,35,41,43-49H,8-11H2,1-3H3,(H,37,42)(H3,34,36,39,40,50)/p-1/t12-,17+,18-,19-,20-,22-,24+,25-,26-,27-,28-,31-,32+/m1/s1 C33H46N7O14 -1 Marvin 26.1 7 2026-09-22 +CPD-24459 InChIKey UKNJCKORNLASNY-FVYQUDHMSA-M Marvin 26.1 7 2026-09-22 +CPD-24460 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C41H59N8O19 -1 Marvin 26.1 7 2026-09-22 +CPD-24460 InChI InChI=1S/C41H60N8O19/c1-14(25-15(2)44-36-28(47-25)37(62)49-41(42)48-36)43-19-7-5-18(6-8-19)9-20(54)29(56)21(55)12-63-40-34(61)31(58)24(67-40)13-64-38-27(46-17(4)53)33(60)35(23(11-51)66-38)68-39-26(45-16(3)52)32(59)30(57)22(10-50)65-39/h5-8,14,20-24,26-27,29-35,38-40,43,50-51,54-61H,9-13H2,1-4H3,(H,45,52)(H,46,53)(H3,42,44,48,49,62)/p-1/t14-,20+,21-,22-,23-,24-,26-,27-,29+,30-,31-,32-,33-,34-,35-,38-,39+,40+/m1/s1 C41H59N8O19 -1 Marvin 26.1 7 2026-09-22 +CPD-24460 InChIKey MTLNXHHYRXUTGK-MFZVHKAFSA-M Marvin 26.1 7 2026-09-22 +CPD-24461 SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)[C@H]2O)cc1)c1nc2C(O)=NC(=[NH2+])Nc2nc1C C49H71N9O24 -2 Marvin 26.1 7 2026-09-22 +CPD-24461 InChI InChI=1S/C49H73N9O24/c1-16(29-17(2)52-43-33(56-29)44(74)58-49(50)57-43)51-22-8-6-21(7-9-22)10-23(65)34(67)24(66)14-75-48-40(73)36(69)28(80-48)15-76-45-31(54-19(4)63)38(71)41(26(12-60)78-45)82-47-32(55-20(5)64)39(72)42(27(13-61)79-47)81-46-30(53-18(3)62)37(70)35(68)25(11-59)77-46/h6-9,16,23-28,30-32,34-42,45-48,51,59-61,65-73H,10-15H2,1-5H3,(H,53,62)(H,54,63)(H,55,64)(H3,50,52,57,58,74)/p-2/t16-,23+,24-,25-,26-,27-,28-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42-,45-,46+,47+,48+/m1/s1 C49H71N9O24 -2 Marvin 26.1 7 2026-09-22 +CPD-24461 InChIKey WCQOCWDFNCYXBK-WEFYIXOCSA-L Marvin 26.1 7 2026-09-22 +CPD-24462 SMILE Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl C6Cl6 0 Marvin 26.1 7 2026-09-22 +CPD-24462 InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9 C6Cl6 0 Marvin 26.1 7 2026-09-22 +CPD-24462 InChIKey CKAPSXZOOQJIBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24463 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C3=C(N(OO)c2cc1C)C(=O)NC([O-])=[NH+]3 C17H21N4O11P -2 Marvin 26.1 7 2026-09-22 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CC([O-])=N[C@@H]1[C@@H](O)CC(OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-22 +CPD-24469 InChI InChI=1S/C23H39NO19/c1-6(27)24-11-7(28)2-23(22(37)38,43-19(11)12(30)8(29)3-25)39-5-10-13(31)14(32)17(35)21(41-10)42-18-9(4-26)40-20(36)16(34)15(18)33/h7-21,25-26,28-36H,2-5H2,1H3,(H,24,27)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14-,15+,16+,17+,18+,19+,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-22 +CPD-24469 InChIKey TYALNJQZQRNQNQ-SKHIEIRWSA-L Marvin 26.1 7 2026-09-22 +CPD-24470 SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C23H37NO19 -2 Marvin 26.1 7 2026-09-22 +CPD-24470 InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/p-2/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20?,21-,23?/m0/s1 C23H37NO19 -2 Marvin 26.1 7 2026-09-22 +CPD-24470 InChIKey CILYIEBUXJIHCO-BNUYLMRTSA-L Marvin 26.1 7 2026-09-22 +CPD-24471 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-24471 InChI InChI=1S/C28H38O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h5-6,15-16,18-20,22-23,29,31,33H,7-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-24471 InChIKey HLZVPWRVYKJCMY-ZHLLBWASSA-N Marvin 26.1 7 2026-09-22 +CPD-24472 SMILE CC1=C(C)C(=O)O[C@H](C1)C(C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24472 InChI InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24472 InChIKey SASUFNRGCZMRFD-JCUIILOWSA-N Marvin 26.1 7 2026-09-22 +CPD-24473 SMILE C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24473 InChI InChI=1S/C28H38O6/c1-14-13-19(33-24(30)15(14)2)16(3)27(31)12-9-17-21-18(8-11-25(17,27)4)26(5)20(29)7-6-10-28(26,32)23-22(21)34-23/h6-7,16-19,21-23,31-32H,8-13H2,1-5H3/t16-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24473 InChIKey FAZIYUIDUNHZRG-QUSHIGSFSA-N Marvin 26.1 7 2026-09-22 +CPD-24474 SMILE C[C@H]([C@H]1CC(C)=C(CO)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C28H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-24474 InChI InChI=1S/C28H38O7/c1-14-12-19(34-24(31)16(14)13-29)15(2)27(32)11-8-17-21-18(7-10-25(17,27)3)26(4)20(30)6-5-9-28(26,33)23-22(21)35-23/h5-6,15,17-19,21-23,29,32-33H,7-13H2,1-4H3/t15-,17+,18?,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1 C28H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-24474 InChIKey XOKCBESGXYESDY-OCTQHUKHSA-N Marvin 26.1 7 2026-09-22 +CPD-24475 SMILE C[C@H]([C@H]1CC(C)=C(COC(C)=O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)C3CC[C@]12C C30H40O8 0 Marvin 26.1 7 2026-09-22 +CPD-24475 InChI InChI=1S/C30H40O8/c1-15-13-21(37-26(33)18(15)14-36-17(3)31)16(2)29(34)12-9-19-23-20(8-11-27(19,29)4)28(5)22(32)7-6-10-30(28,35)25-24(23)38-25/h6-7,16,19-21,23-25,34-35H,8-14H2,1-5H3/t16-,19+,20?,21-,23+,24+,25+,27+,28+,29+,30+/m1/s1 C30H40O8 0 Marvin 26.1 7 2026-09-22 +CPD-24475 InChIKey PUFCYARWBXASKN-RETSPRRYSA-N Marvin 26.1 7 2026-09-22 +CPD-24476 SMILE C[C@H]([C@H]1CC(C)=C(C)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24476 InChI InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1 C28H38O6 0 Marvin 26.1 7 2026-09-22 +CPD-24476 InChIKey FBVUDUMNPFUQRB-PCLPIYRRSA-N Marvin 26.1 7 2026-09-22 +CPD-24477 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 C34H48O11 0 Marvin 26.1 7 2026-09-22 +CPD-24477 InChI InChI=1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1 C34H48O11 0 Marvin 26.1 7 2026-09-22 +CPD-24477 InChIKey WKCJIGSUKSPCKI-WNXUODGFSA-N Marvin 26.1 7 2026-09-22 +CPD-24478 SMILE C[C@H]([C@H]1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12C C34H48O12 0 Marvin 26.1 7 2026-09-22 +CPD-24478 InChI InChI=1S/C34H48O12/c1-15-11-21(44-29(41)18(15)14-43-30-28(40)27(39)26(38)22(13-35)45-30)16(2)33(42)10-8-19-17-12-25-34(46-25)24(37)6-5-23(36)32(34,4)20(17)7-9-31(19,33)3/h5-6,16-17,19-22,24-28,30,35,37-40,42H,7-14H2,1-4H3/t16-,17+,19+,20+,21-,22-,24+,25-,26-,27+,28-,30-,31+,32+,33+,34-/m1/s1 C34H48O12 0 Marvin 26.1 7 2026-09-22 +CPD-24478 InChIKey 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[CH3].[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-24497 InChI InChI=1S/C48H73N11O8.CH3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);1H3;/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-24497 InChIKey VOECEIIMSIOLJH-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 +CPD-24498 SMILE 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InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m1/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24605 InChIKey ZNEBXONKCYFJAF-MBRSJONVSA-M Marvin 26.1 7 2026-09-22 +CPD-24606 SMILE CC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24606 InChI InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24606 InChIKey ZNEBXONKCYFJAF-OUKOMXQNSA-M Marvin 26.1 7 2026-09-22 +CPD-2461 SMILE CC(CC([O-])=O)C([O-])=O C5H6O4 -2 Marvin 26.1 7 2026-09-22 +CPD-2461 InChI InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)/p-2 C5H6O4 -2 Marvin 26.1 7 2026-09-22 +CPD-2461 InChIKey WXUAQHNMJWJLTG-UHFFFAOYSA-L Marvin 26.1 7 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InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h4,6-10,13,16,18-19,21-22H,2-3,5,11-12,14-15,17H2,1H3,(H,23,24)/p-1/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24612 InChIKey RFCYXKNVYQOCTM-PEPUZGFWSA-M Marvin 26.1 7 2026-09-22 +CPD-24613 SMILE CCCCC\C=C/C=C/[C@H](O)C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24613 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-13-18(21)14-10-8-11-15-19(22)16-12-17-20(23)24/h6-11,13,15,18-19,21-22H,2-5,12,14,16-17H2,1H3,(H,23,24)/p-1/b7-6-,10-8-,13-9+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24613 InChIKey GVBURXXHWSCJSI-ZZHGHEOFSA-M Marvin 26.1 7 2026-09-22 +CPD-24614 SMILE CCCCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24614 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24614 InChIKey UXGXCGPWGSUMNI-YLMOWEDUSA-M Marvin 26.1 7 2026-09-22 +CPD-24615 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24615 InChI InChI=1S/C20H32O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18-19,21-22H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24615 InChIKey UXGXCGPWGSUMNI-BVHTXILBSA-M Marvin 26.1 7 2026-09-22 +CPD-24616 SMILE CCCCC[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24616 InChI 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InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24623 InChIKey NPDSHTNEKLQQIJ-WXUVIADPSA-M Marvin 26.1 7 2026-09-22 +CPD-24624 SMILE CCCCC[C@@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24624 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m1/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24624 InChIKey HNICUWMFWZBIFP-PIHGWCCBSA-M Marvin 26.1 7 2026-09-22 +CPD-24625 SMILE CCCCC[C@H](O)\C=C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24625 InChI InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,15-12+/t17-/m0/s1 C18H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24625 InChIKey HNICUWMFWZBIFP-IRQZEAMPSA-M 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InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/p-1/b7-6-,11-9-,13-10-,17-14+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24628 InChIKey STWROVCBKOAVDG-OIZRIKEUSA-M Marvin 26.1 7 2026-09-22 +CPD-24629 SMILE CCCCC\C=C/C=C/C(=O)C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24629 InChI InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/p-1/b9-6-,10-7-,14-11-,16-13+ C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24629 InChIKey SFIBXKABWRNYKQ-RLZWZWKOSA-M Marvin 26.1 7 2026-09-22 +CPD-24630 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24630 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24630 InChIKey VNYSSYRCGWBHLG-CBBLYLIKSA-M Marvin 26.1 7 2026-09-22 +CPD-24631 SMILE CCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24631 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19-/m1/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24631 InChIKey VNYSSYRCGWBHLG-UKNWISKWSA-M Marvin 26.1 7 2026-09-22 +CPD-24632 SMILE CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C\[C@@H](O)CCCC([O-])=O C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24632 InChI InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11+/t18-,19+/m0/s1 C20H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24632 InChIKey VNYSSYRCGWBHLG-CTOJTRLNSA-M Marvin 26.1 7 2026-09-22 +CPD-24633 SMILE CCCCC[C@H](O)\C=C\C=C\C\C=C/CCCC([O-])=O C17H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24633 InChI InChI=1S/C17H28O3/c1-2-3-10-13-16(18)14-11-8-6-4-5-7-9-12-15-17(19)20/h5-8,11,14,16,18H,2-4,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b7-5-,8-6+,14-11+/t16-/m0/s1 C17H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24633 InChIKey KUKJHGXXZWHSBG-WBGSEQOASA-M Marvin 26.1 7 2026-09-22 +CPD-24634 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24634 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24634 InChIKey DZUXGQBLFALXCR-CDIPTNKSSA-M Marvin 26.1 7 2026-09-22 +CPD-24635 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24635 InChI InChI=1S/C20H34O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-19,21,23-24H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+,19-/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24635 InChIKey KFGOFTHODYBSGM-ZUNNJUQCSA-M Marvin 26.1 7 2026-09-22 +CPD-24636 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24636 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24636 InChIKey PXGPLTODNUVGFL-ZWAKLXPCSA-M Marvin 26.1 7 2026-09-22 +CPD-24637 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24637 InChI InChI=1S/C20H34O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-19,21-24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,18-,19+/m0/s1 C20H33O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24637 InChIKey XQXUYZDBZCLAQO-UNKHNRNISA-M Marvin 26.1 7 2026-09-22 +CPD-24641 SMILE CCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24641 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h6-7,9-10,13,16,19,21H,2-5,8,11-12,14-15,17-18H2,1H3,(H,22,23)/p-1/b7-6-,10-9-,16-13+/t19-/m1/s1 C20H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24641 InChIKey SKIQVURLERJJCK-RDCCVJQZSA-M Marvin 26.1 7 2026-09-22 +CPD-24642 SMILE CCCCCCCC\C=C/C\C=C/C=C/[C@@H](O)CCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24642 InChI InChI=1S/C20H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(21)17-15-18-20(22)23/h9-10,12-14,16,19,21H,2-8,11,15,17-18H2,1H3,(H,22,23)/p-1/b10-9-,13-12-,16-14+/t19-/m1/s1 C20H33O3 -1 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7 2026-09-22 +CPD-24650 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24650 InChIKey XEYBRNLFEZDVAW-CLQOMRTCSA-M Marvin 26.1 7 2026-09-22 +CPD-24653 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24653 InChI InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24653 InChIKey BCTXZWCPBLWCRV-ZYADFMMDSA-M Marvin 26.1 7 2026-09-22 +CPD-24654 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24654 InChI InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24654 InChIKey DCFKVKFLEPMEGT-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +CPD-24655 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24655 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24655 InChIKey YYZNJWZRJUGQCW-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +CPD-24656 SMILE CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24656 InChI InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24656 InChIKey FFXKPSNQCPNORO-MBYQGORISA-M Marvin 26.1 7 2026-09-22 +CPD-24657 SMILE CC\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24657 InChI InChI=1S/C22H34O4/c1-2-3-14-17-20(23)21(24)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(25)26/h3,5-8,11-15,20-21,23-24H,2,4,9-10,16-19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,13-11-,14-3-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24657 InChIKey YXQCSWUATWXVGK-ZYADFMMDSA-M Marvin 26.1 7 2026-09-22 +CPD-24658 SMILE CC\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24658 InChI InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24658 InChIKey LINXWSBRRJSWHL-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +CPD-24661 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24661 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14-,15+,16-,17+/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24661 InChIKey GVJFOESPWJTGPE-ZUSRYECPSA-M Marvin 26.1 7 2026-09-22 +CPD-24662 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=NCC([O-])=O C22H33NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-24662 InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(24)23-20-22(25)26/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-20H2,1H3,(H,23,24)(H,25,26)/p-2/b7-6-,10-9-,13-12-,16-15- C22H33NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-24662 InChIKey YLEARPUNMCCKMP-DOFZRALJSA-L Marvin 26.1 7 2026-09-22 +CPD-24663 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24663 InChI InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b12-11-/t22-/m0/s1 C24H44NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24663 InChIKey UMOAAMQGRRCHPA-GJCOWUBNSA-M Marvin 26.1 7 2026-09-22 +CPD-24664 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCCC([O-])=O C24H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24664 InChI InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15- C24H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24664 InChIKey JKUDIEXTAYKJNX-DOFZRALJSA-M Marvin 26.1 7 2026-09-22 +CPD-24665 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=N[C@@H](C(C)C)C([O-])=O C25H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24665 InChI InChI=1S/C25H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h8-9,11-12,14-15,17-18,22,24H,4-7,10,13,16,19-21H2,1-3H3,(H,26,27)(H,28,29)/p-1/b9-8-,12-11-,15-14-,18-17-/t24-/m0/s1 C25H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24665 InChIKey POHUGXZHPJSWDJ-FBDUAZINSA-M Marvin 26.1 7 2026-09-22 +CPD-24666 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](C)C([O-])=O C23H35NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-24666 InChI InChI=1S/C23H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h7-8,10-11,13-14,16-17,21H,3-6,9,12,15,18-20H2,1-2H3,(H,24,25)(H,26,27)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-/m0/s1 C23H35NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-24666 InChIKey ZECSOKFEQQDUCP-GDYZQIPQSA-L Marvin 26.1 7 2026-09-22 +CPD-24667 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)N1CCC[C@H]1C([O-])=O C25H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24667 InChI InChI=1S/C25H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-22-19-20-23(26)25(28)29/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C25H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24667 InChIKey KXOCXVGPQMPJFO-PYLLGFJESA-M Marvin 26.1 7 2026-09-22 +CPD-24668 SMILE OCCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24668 InChI InChI=1S/C20H32O6/c21-13-7-3-4-8-15(22)11-12-17-16(18(23)14-19(17)24)9-5-1-2-6-10-20(25)26/h1,5,11-12,15-17,19,21-22,24H,2-4,6-10,13-14H2,(H,25,26)/p-1/b5-1-,12-11+/t15-,16+,17+,19+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24668 InChIKey AZIGEYVZEVXWAD-NZGURKHLSA-M Marvin 26.1 7 2026-09-22 +CPD-24669 SMILE CC\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24669 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24669 InChIKey OAZUCYZBXHOCES-UQZHZJRSSA-M Marvin 26.1 7 2026-09-22 +CPD-24670 SMILE C[C@@H](O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24670 InChI InChI=1S/C20H32O6/c1-14(21)7-6-8-15(22)11-12-17-16(18(23)13-19(17)24)9-4-2-3-5-10-20(25)26/h2,4,11-12,14-17,19,21-22,24H,3,5-10,13H2,1H3,(H,25,26)/p-1/b4-2-,12-11+/t14-,15+,16-,17-,19-/m1/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24670 InChIKey WTJYDBMHYPQFNJ-ZUVVJKHESA-M Marvin 26.1 7 2026-09-22 +CPD-24671 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24671 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24671 InChIKey PXGPLTODNUVGFL-JZFBHDEDSA-M Marvin 26.1 7 2026-09-22 +CPD-24672 SMILE CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24672 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-19,22-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t16-,17+,18+,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24672 InChIKey LOLJEILMPWPILA-WZDCOHRSSA-M Marvin 26.1 7 2026-09-22 +CPD-24673 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24673 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/p-1/t15-,16+,17+,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24673 InChIKey DPOINJQWXDTOSF-DODZYUBVSA-M Marvin 26.1 7 2026-09-22 +CPD-24674 SMILE OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24674 InChI InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-,15-13- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24674 InChIKey PPMOWWAALQWWLJ-NUKMUHRASA-M Marvin 26.1 7 2026-09-22 +CPD-24675 SMILE CCCCCC1OC1\C=C\C(=O)CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24675 InChI InChI=1S/C18H30O4/c1-2-3-7-11-16-17(22-16)14-13-15(19)10-8-5-4-6-9-12-18(20)21/h13-14,16-17H,2-12H2,1H3,(H,20,21)/p-1/b14-13+ C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24675 InChIKey RCMABBHQYMBYKV-BUHFOSPRSA-M Marvin 26.1 7 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InChI=1S/C20H30O4/c21-18-13-11-9-7-5-3-1-2-4-6-8-10-12-15-19(22)16-14-17-20(23)24/h2-5,8-12,15,19,21-22H,1,6-7,13-14,16-18H2,(H,23,24)/p-1/b4-2-,5-3-,10-8-,11-9-,15-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24678 InChIKey YKIUQPPQZSVUED-OBYDOTQASA-M Marvin 26.1 7 2026-09-22 +CPD-24679 SMILE CCC(O)\C=C\C=C/C\C=C/C=C/C(O)C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24679 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-6-4-3-5-7-11-15-19(22)16-12-8-9-13-17-20(23)24/h4-8,10-12,14-15,18-19,21-22H,2-3,9,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-8-,14-10+,15-11+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24679 InChIKey XFYXZNAYFJZWSH-WHXLDRDUSA-M Marvin 26.1 7 2026-09-22 +CPD-24680 SMILE CCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24680 InChI InChI=1S/C20H30O4/c1-2-18(21)14-10-8-9-12-16-19(22)15-11-6-4-3-5-7-13-17-20(23)24/h3,5-6,8-12,14,16,18-19,21-22H,2,4,7,13,15,17H2,1H3,(H,23,24)/p-1/b5-3-,9-8-,11-6-,14-10+,16-12+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24680 InChIKey RWHZIKMTLJOOEH-UGKOSZQGSA-M Marvin 26.1 7 2026-09-22 +CPD-24681 SMILE CCC(O)\C=C\C=C/CC(O)\C=C\C=C/C\C=C/CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24681 InChI InChI=1S/C20H30O4/c1-2-18(21)14-11-9-12-16-19(22)15-10-7-5-3-4-6-8-13-17-20(23)24/h4-7,9-12,14-15,18-19,21-22H,2-3,8,13,16-17H2,1H3,(H,23,24)/p-1/b6-4-,7-5-,12-9-,14-11+,15-10+ C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24681 InChIKey HIFJAIFWUBZVMA-CJNYYIDWSA-M Marvin 26.1 7 2026-09-22 +CPD-24682 SMILE CCCCCC(O)\C=C\C(O)C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24682 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24682 InChIKey NTVFQBIHLSPEGQ-BUHFOSPRSA-M Marvin 26.1 7 2026-09-22 +CPD-24683 SMILE CCCCCC(O)C(O)\C=C\C(O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24683 InChI InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+ C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24683 InChIKey MDIUMSLCYIJBQC-BUHFOSPRSA-M Marvin 26.1 7 2026-09-22 +CPD-24684 SMILE CCCCC[C@H](O)\C=C\[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24684 InChI InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/p-1/b14-13+/t15-,16-,17-/m0/s1 C18H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24684 InChIKey NTVFQBIHLSPEGQ-MVFSOIOZSA-M Marvin 26.1 7 2026-09-22 +CPD-24685 SMILE CCCCC[C@H](O)\C=C\[C@H]1OC(=O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24685 InChI InChI=1S/C20H32O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t15-,16-,17-,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24685 InChIKey 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InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-21(25-20)18-15-13-16-19-22(23)24/h3-4,6-7,9-10,12-15,20-21H,2,5,8,11,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24688 InChIKey OHYKIJBTVXMLKX-MPQBXPHNSA-M Marvin 26.1 7 2026-09-22 +CPD-24689 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC1OC1CCC([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24689 InChI InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-21(25-20)18-19-22(23)24/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H31O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24689 InChIKey AOGOYVLLUIASTK-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +CPD-24690 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC([O-])=O C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24690 InChI InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/p-1/b11-10+/t14-,16+,17+,18+/m0/s1 C20H31O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24690 InChIKey ROUDCKODIMKLNO-CTBSXBMHSA-M Marvin 26.1 7 2026-09-22 +CPD-24691 SMILE CC\C=C/C[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24691 InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24691 InChIKey ANOICLBSJIMQTA-WXGBOJPQSA-M Marvin 26.1 7 2026-09-22 +CPD-24692 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24692 InChI 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InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24694 InChIKey OIAXNIJCPGIEPH-LSBIKEGXSA-M Marvin 26.1 7 2026-09-22 +CPD-24695 SMILE C[C@@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24695 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24695 InChIKey FRJZMMUVPROLHN-PXDZPDTHSA-M Marvin 26.1 7 2026-09-22 +CPD-24696 SMILE C[C@H](O)\C=C/C\C=C/C[C@@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24696 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24696 InChIKey FRJZMMUVPROLHN-XEGNPPHTSA-M Marvin 26.1 7 2026-09-22 +CPD-24697 SMILE OCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24697 InChI InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24697 InChIKey OIAXNIJCPGIEPH-KBAXPYDNSA-M Marvin 26.1 7 2026-09-22 +CPD-24698 SMILE C[C@@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24698 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24698 InChIKey FRJZMMUVPROLHN-KZPAZRNKSA-M Marvin 26.1 7 2026-09-22 +CPD-24699 SMILE C[C@H](O)\C=C/C\C=C/C[C@H](O)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24699 InChI InChI=1S/C22H32O4/c1-20(23)16-12-10-11-14-18-21(24)17-13-8-6-4-2-3-5-7-9-15-19-22(25)26/h2-3,6-9,11-14,16-17,20-21,23-24H,4-5,10,15,18-19H2,1H3,(H,25,26)/p-1/b3-2-,8-6-,9-7-,14-11-,16-12-,17-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24699 InChIKey FRJZMMUVPROLHN-PPFGPZQYSA-M Marvin 26.1 7 2026-09-22 +CPD-247 SMILE O\C(C([O-])=O)=C(/C=C/C=O)\C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-247 InChI InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4+ C7H4O6 -2 Marvin 26.1 7 2026-09-22 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CC\C=C/C[C@@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24702 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24702 InChIKey CRDZYJSQHCXHEG-HBMALMRFSA-M Marvin 26.1 7 2026-09-22 +CPD-24703 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24703 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24703 InChIKey CRDZYJSQHCXHEG-SFVBTVKNSA-M Marvin 26.1 7 2026-09-22 +CPD-24704 SMILE CCCCCC(=O)CC[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)[C@@H](O)CC1=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24704 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,16-18,22H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t16-,17-,18+/m1/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24704 InChIKey VSRXYLYXIXYEST-KZTWKYQFSA-M Marvin 26.1 7 2026-09-22 +CPD-24705 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)CCCC([O-])=O C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-24705 InChI InChI=1S/C23H37NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h6-7,9-13,16,19-21,25H,2-5,8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b7-6-,10-9+,12-11+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-24705 InChIKey OTZRAYGBFWZKMX-DVFCZEDWSA-M Marvin 26.1 7 2026-09-22 +CPD-24706 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](CCCCCCC([O-])=O)[C@@H](O)CC1=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24706 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-18,21-22H,2-11,14H2,1H3,(H,24,25)/p-1/b13-12+/t15-,16+,17+,18-/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24706 InChIKey CIMMACURCPXICP-PNQRDDRVSA-M Marvin 26.1 7 2026-09-22 +CPD-24707 SMILE CC\C=C/CC1OC1C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24707 InChI InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b6-4-,9-7-,12-3-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24707 InChIKey RGZIXZYRGZWDMI-QXBXTPPVSA-M Marvin 26.1 7 2026-09-22 +CPD-24708 SMILE CC\C=C/C\C=C/C\C=C/CC1OC1C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24708 InChI InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h3-4,6-7,9-10,12-13,18-19H,2,5,8,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24708 InChIKey YKIOHMXLFWMWKD-JJUYGIQRSA-M Marvin 26.1 7 2026-09-22 +CPD-24709 SMILE CC\C=C/C\C=C/CC1OC1C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24709 InChI InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/p-1/b4-3-,8-6-,12-9-,13-10- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24709 InChIKey QHOKDYBJJBDJGY-BVILWSOJSA-M Marvin 26.1 7 2026-09-22 +CPD-24710 SMILE CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24710 InChI InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12- C20H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24710 InChIKey GPQVVJQEBXAKBJ-JPURVOHMSA-M Marvin 26.1 7 2026-09-22 +CPD-24711 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)C\C=C/CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24711 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20(23)21(24)18-15-13-16-19-22(25)26/h3-4,6-7,9-10,12-15,20-21,23-24H,2,5,8,11,16-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,14-12-,15-13- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24711 InChIKey DPZIOENSPXELQY-MPQBXPHNSA-M Marvin 26.1 7 2026-09-22 +CPD-24712 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(O)C(O)CCC([O-])=O C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24712 InChI InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21(24)18-19-22(25)26/h3-4,6-7,9-10,12-13,15-16,20-21,23-24H,2,5,8,11,14,17-19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15- C22H33O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24712 InChIKey AKRBWLIIEKRUBD-JLNKQSITSA-M Marvin 26.1 7 2026-09-22 +CPD-24713 SMILE CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C25H38N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-24713 InChI InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/p-2/b7-6-,10-9+,12-11+,16-13+/t20-,21-,22+/m0/s1 C25H38N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-24713 InChIKey YEESKJGWJFYOOK-KJGJJCHRSA-L Marvin 26.1 7 2026-09-22 +CPD-24714 SMILE CCCCC\C=C/CC(=O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24714 InChI InChI=1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/p-1/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24714 InChIKey SJVWVCVZWMJXOK-NOJHDUNKSA-M Marvin 26.1 7 2026-09-22 +CPD-24716 SMILE CC\C=C/CC(O)\C=C\C=C/CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24716 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h3,7,9,11-12,15,17,19H,2,4-6,8,10,13-14,16H2,1H3,(H,20,21)/p-1/b9-7-,11-3-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24716 InChIKey KLLGGGQNRTVBSU-JDTPQGGVSA-M Marvin 26.1 7 2026-09-22 +CPD-24717 SMILE CCCCCC(O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24717 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+ C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24717 InChIKey HNBLUNXZQNJFRB-YSHIPJNPSA-M Marvin 26.1 7 2026-09-22 +CPD-24718 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/CCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24718 InChI InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h4,6-7,9,12,15,17,19H,2-3,5,8,10-11,13-14,16H2,1H3,(H,20,21)/p-1/b6-4-,9-7-,15-12+/t17-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24718 InChIKey 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InChI=1S/C23H37NO5S/c1-2-3-12-15-20(25)21(30-18-19(24)23(28)29)16-13-10-8-6-4-5-7-9-11-14-17-22(26)27/h4,6-10,13,16,19-21,25H,2-3,5,11-12,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/p-1/b6-4-,9-7-,10-8+,16-13+/t19-,20-,21+/m0/s1 C23H36NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-24725 InChIKey JLJNENVYAVKECZ-HRXVJLLUSA-M Marvin 26.1 7 2026-09-22 +CPD-24726 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24726 InChI InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24726 InChIKey PXGPLTODNUVGFL-NAPLMKITSA-M Marvin 26.1 7 2026-09-22 +CPD-24727 SMILE CC\C=C/C[C@H](O)\C=C/C=C\C=C\C=C\[C@H](O)[C@@H](O)CCCC([O-])=O C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24727 InChI InChI=1S/C20H30O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h3-10,13-14,17-19,21-23H,2,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,8-3-,13-9-,14-10+/t17-,18-,19-/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24727 InChIKey ZZMKOZNTEJVKRY-MCPYMSAWSA-M Marvin 26.1 7 2026-09-22 +CPD-24728 SMILE CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC([O-])=O)[C@H]2CCC1=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24728 InChI InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/p-1/b6-4-/t14-,15-,16?,17+/m1/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24728 InChIKey CGCZPIJMGKLVTQ-PAJBVNRRSA-M Marvin 26.1 7 2026-09-22 +CPD-24729 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24729 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)16-11-7-5-4-6-8-12-17-21(24)18-13-9-14-19-22(25)26/h3,5-8,10-13,16-18,20-21,23-24H,2,4,9,14-15,19H2,1H3,(H,25,26)/p-1/b7-5-,8-6-,10-3-,16-11+,17-12+,18-13-/t20-,21+/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24729 InChIKey JBRPFYYLEQERPG-XTIXYJHRSA-M Marvin 26.1 7 2026-09-22 +CPD-24730 SMILE CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24730 InChI InChI=1S/C20H36O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/p-1/b7-4-/t15-,16+,17+,18-,19+/m0/s1 C20H35O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24730 InChIKey LLQBSJQTCKVWTD-NFUXFLSFSA-M Marvin 26.1 7 2026-09-22 +CPD-24731 SMILE CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC([O-])=O)C(=O)[CH-]C1=O C20H28O5 -2 Marvin 26.1 7 2026-09-22 +CPD-24731 InChI InChI=1S/C20H29O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-17,21H,2-3,5-6,8-11H2,1H3,(H,24,25)/q-1/p-1/b7-4-,13-12+/t15-,16+,17+/m0/s1 C20H28O5 -2 Marvin 26.1 7 2026-09-22 +CPD-24731 InChIKey LILIZXFYAOOVEA-DJUJBXLVSA-M Marvin 26.1 7 2026-09-22 +CPD-24732 SMILE O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C\C=C/CCCCC([O-])=O C20H28O6 -2 Marvin 26.1 7 2026-09-22 +CPD-24732 InChI InChI=1S/C20H30O6/c21-17(11-6-2-1-3-9-15-19(23)24)12-7-4-5-8-13-18(22)14-10-16-20(25)26/h2,4-8,12-13,17-18,21-22H,1,3,9-11,14-16H2,(H,23,24)(H,25,26)/p-2/b5-4+,6-2-,12-7+,13-8-/t17-,18-/m1/s1 C20H28O6 -2 Marvin 26.1 7 2026-09-22 +CPD-24732 InChIKey SXWGPVJGNOLNHT-VFLUTPEKSA-L Marvin 26.1 7 2026-09-22 +CPD-24733 SMILE CCCCCC(=O)\C=C\C=C/CCCCCCCCCC([O-])=O C20H33O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24733 InChI InChI=1S/C20H34O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11,14,17H,2-8,10,12-13,15-16,18H2,1H3,(H,22,23)/p-1/b11-9-,17-14+ C20H33O3 -1 Marvin 26.1 7 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CCCCC[C@H](O)CC[C@H]1[C@@H](O)C[C@H](O)[C@@H]1C\C=C/CC([O-])=O C18H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24736 InChI InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,13-17,19-21H,2-4,7-12H2,1H3,(H,22,23)/p-1/b6-5-/t13-,14+,15+,16-,17-/m0/s1 C18H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24736 InChIKey GVJFOESPWJTGPE-HPZMRQMNSA-M Marvin 26.1 7 2026-09-22 +CPD-24737 SMILE O[C@@H]1CC(=O)[C@H](CCC([O-])=O)[C@H]1CCC(=O)CCCCC([O-])=O C16H22O7 -2 Marvin 26.1 7 2026-09-22 +CPD-24737 InChI InChI=1S/C16H24O7/c17-10(3-1-2-4-15(20)21)5-6-11-12(7-8-16(22)23)14(19)9-13(11)18/h11-13,18H,1-9H2,(H,20,21)(H,22,23)/p-2/t11-,12-,13-/m1/s1 C16H22O7 -2 Marvin 26.1 7 2026-09-22 +CPD-24737 InChIKey ZJAZCYLYLVCSNH-JHJVBQTASA-L Marvin 26.1 7 2026-09-22 +CPD-24738 SMILE CC\C=C/CC(=O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC([O-])=O C20H29O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24738 InChI InChI=1S/C20H30O6/c1-2-3-6-9-15(21)12-13-18-16(17(22)14-20(25)26-18)10-7-4-5-8-11-19(23)24/h3-4,6-7,12-13,16-18,20,22,25H,2,5,8-11,14H2,1H3,(H,23,24)/p-1/b6-3-,7-4-,13-12+/t16-,17-,18+,20?/m0/s1 C20H29O6 -1 Marvin 26.1 7 2026-09-22 +CPD-24738 InChIKey VBOCUQKWEKUTTE-MRABZZIZSA-M Marvin 26.1 7 2026-09-22 +CPD-24739 SMILE [O-]C(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O C20H28O4 -2 Marvin 26.1 7 2026-09-22 +CPD-24739 InChI InChI=1S/C20H30O4/c21-19(22)17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(23)24/h1,3-4,6-7,9-10,12H,2,5,8,11,13-18H2,(H,21,22)(H,23,24)/p-2/b3-1-,6-4-,9-7-,12-10- C20H28O4 -2 Marvin 26.1 7 2026-09-22 +CPD-24739 InChIKey BGOJKUCHTMYINI-DTLRTWKJSA-L Marvin 26.1 7 2026-09-22 +CPD-24740 SMILE CCCCC\C=C/C[C@H]1[C@H](O)C[C@H](O)[C@H]1\C=C\C(O)CCCC([O-])=O C20H33O5 -1 Marvin 26.1 7 2026-09-22 +CPD-24740 InChI 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C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@H]1N=C[O-] C18H23N4O16P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24822 InChI InChI=1S/C18H28N4O16P2/c1-7-11(19-6-23)14(27)12(20-8(2)24)17(35-7)37-40(32,33)38-39(30,31)34-5-9-13(26)15(28)16(36-9)22-4-3-10(25)21-18(22)29/h3-4,6-7,9,11-17,26-28H,5H2,1-2H3,(H,19,23)(H,20,24)(H,30,31)(H,32,33)(H,21,25,29)/p-5/t7-,9-,11+,12-,13-,14+,15-,16-,17-/m1/s1 C18H23N4O16P2 -5 Marvin 26.1 7 2026-09-22 +CPD-24822 InChIKey MNNFOPXYMSSSNV-HCPLZNGASA-I Marvin 26.1 7 2026-09-22 +CPD-24824 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)C[C@@H]([NH3+])C(N)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C43H71N11O21R2 0 Marvin 26.1 7 2026-09-22 +CPD-24826 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=N)C([O-])=O)C([O-])=N C92H143N9O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD-24826 InChI InChI=1S/C92H153N9O25P2/c1-58(2)29-19-30-59(3)31-20-32-60(4)33-21-34-61(5)35-22-36-62(6)37-23-38-63(7)39-24-40-64(8)41-25-42-65(9)43-26-44-66(10)45-27-46-67(11)47-28-48-68(12)52-54-120-127(116,117)126-128(118,119)125-92-81(99-72(16)105)85(84(77(57-103)123-92)124-91-80(98-71(15)104)83(109)82(108)76(56-102)122-91)121-70(14)89(113)97-69(13)88(112)101-74(87(95)111)50-51-78(106)100-75(90(114)115)49-17-18-53-96-79(107)55-73(93)86(94)110/h29,31,33,35,37,39,41,43,45,47,52,69-70,73-77,80-85,91-92,102-103,108-109H,17-28,30,32,34,36,38,40,42,44,46,48-51,53-57,93H2,1-16H3,(H2,94,110)(H2,95,111)(H,96,107)(H,97,113)(H,98,104)(H,99,105)(H,100,106)(H,101,112)(H,114,115)(H,116,117)(H,118,119)/p-10/b59-31+,60-33+,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-52-/t69-,70+,73+,74+,75-,76+,77+,80+,81+,82+,83+,84+,85+,91-,92+/m0/s1 C92H143N9O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD-24826 InChIKey RBGAGWHSIFQQNM-PLLIQWFRSA-D Marvin 26.1 7 2026-09-22 +CPD-24828 SMILE CC\C=C/C[C@H]1[C@@H](CCCCCC([O-])=O)C=CC1=O C16H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24828 InChI InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/p-1/b5-3-/t13-,14-/m0/s1 C16H23O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24828 InChIKey SZVNKXCDJUBPQO-DWMAKUKJSA-M Marvin 26.1 7 2026-09-22 +CPD-24829 SMILE CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)CCCC(C)C)[C@H](O)[C@@H](O)[C@@H]1O C47H82O7 0 Marvin 26.1 7 2026-09-22 +CPD-24829 InChI InChI=1S/C47H82O7/c1-7-8-9-10-11-12-13-14-15-16-17-21-41(48)52-31-40-42(49)43(50)44(51)45(54-40)53-35-26-28-46(5)34(30-35)22-23-36-38-25-24-37(33(4)20-18-19-32(2)3)47(38,6)29-27-39(36)46/h22,32-33,35-40,42-45,49-51H,7-21,23-31H2,1-6H3/t33-,35+,36+,37-,38+,39+,40-,42-,43+,44-,45+,46+,47-/m1/s1 C47H82O7 0 Marvin 26.1 7 2026-09-22 +CPD-24829 InChIKey WGLLNBXQHLWMOQ-HJUIBCSUSA-N Marvin 26.1 7 2026-09-22 +CPD-2483 SMILE [NH3+][C@H]1CON=C1[O-] C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-2483 InChI InChI=1S/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1 C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-2483 InChIKey DYDCUQKUCUHJBH-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD-24830 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@H]1O[C@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H](O)[C@H]1O C38H60O13PR2 -1 Marvin 26.1 7 2026-09-22 +CPD-24832 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C51H71O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24832 InChI InChI=1S/C51H72O4/c1-37(2)17-10-18-38(3)19-11-20-39(4)21-12-22-40(5)23-13-24-41(6)25-14-26-42(7)27-15-28-43(8)29-16-30-44(9)31-32-45-36-49(52)47-34-33-46(51(54)55)35-48(47)50(45)53/h17,19,21,23,25,27,29,31,33-36,52-53H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,54,55)/p-1/b38-19+,39-21+,40-23+,41-25+,42-27+,43-29+,44-31+ C51H71O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24832 InChIKey HXSTVRJUCRUIJD-STGMVRLJSA-M Marvin 26.1 7 2026-09-22 +CPD-24833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccc(cc2c1O)C([O-])=O C41H55O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24833 InChI InChI=1S/C41H56O4/c1-29(2)13-8-14-30(3)15-9-16-31(4)17-10-18-32(5)19-11-20-33(6)21-12-22-34(7)23-24-35-28-39(42)37-26-25-36(41(44)45)27-38(37)40(35)43/h13,15,17,19,21,23,25-28,42-43H,8-12,14,16,18,20,22,24H2,1-7H3,(H,44,45)/p-1/b30-15+,31-17+,32-19+,33-21+,34-23+ C41H55O4 -1 Marvin 26.1 7 2026-09-22 +CPD-24833 InChIKey AFLBTLBIGAMOTF-LVYXLONPSA-M Marvin 26.1 7 2026-09-22 +CPD-24834 SMILE C1CCOC1 C4H8O 0 Marvin 26.1 7 2026-09-22 +CPD-24834 InChI InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2 C4H8O 0 Marvin 26.1 7 2026-09-22 +CPD-24834 InChIKey WYURNTSHIVDZCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24835 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-24835 InChI InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-8,17,19-24,26-28H,9H2,1H3/p-1/t17-,19-,20+,21-,22-/m1/s1 C22H21O10 -1 Marvin 26.1 7 2026-09-22 +CPD-24835 InChIKey NLZCOTZRUWYPTP-MIUGBVLSSA-M Marvin 26.1 7 2026-09-22 +CPD-24836 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +CPD-24836 InChI InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/p-1/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H31O14 -1 Marvin 26.1 7 2026-09-22 +CPD-24836 InChIKey YFVGIJBUXMQFOF-PJOVQGMDSA-M Marvin 26.1 7 2026-09-22 +CPD-24837 SMILE COc1ccc(cc1)C1=CC(=O)c2c([O-])c(OC)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O1 C29H33O15 -1 Marvin 26.1 7 2026-09-22 +CPD-24837 InChI InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/p-1/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 C29H33O15 -1 Marvin 26.1 7 2026-09-22 +CPD-24837 InChIKey DUXQKCCELUKXOE-CBBZIXHGSA-M Marvin 26.1 7 2026-09-22 +CPD-24843 SMILE C[C@@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24843 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24843 InChIKey JVTAAEKCZFNVCJ-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +CPD-24844 SMILE C[C@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24844 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24844 InChIKey JVTAAEKCZFNVCJ-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-24845 SMILE CC(O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24845 InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-24845 InChIKey JVTAAEKCZFNVCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-24846 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C(=O)O[C@H](C)C([O-])=O)C([O-])=O C41H54N8O29P2 -10 Marvin 26.1 7 2026-09-22 +CPD-24846 InChI InChI=1S/C41H64N8O29P2/c1-15(32(57)47-22(38(64)65)9-10-25(52)46-21(8-6-7-20(42)37(62)63)34(59)44-16(2)39(66)74-18(4)36(60)61)43-33(58)17(3)73-31-27(45-19(5)51)40(76-23(13-50)29(31)55)77-80(70,71)78-79(68,69)72-14-24-28(54)30(56)35(75-24)49-12-11-26(53)48-41(49)67/h11-12,15-18,20-24,27-31,35,40,50,54-56H,6-10,13-14,42H2,1-5H3,(H,43,58)(H,44,59)(H,45,51)(H,46,52)(H,47,57)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H,48,53,67)/p-10/t15-,16+,17+,18+,20+,21-,22+,23+,24+,27+,28+,29+,30+,31+,35+,40+/m0/s1 C41H54N8O29P2 -10 Marvin 26.1 7 2026-09-22 +CPD-24846 InChIKey VSLSOBWWVNOTRU-BDOUOXQFSA-D Marvin 26.1 7 2026-09-22 +CPD-24847 SMILE C[C@@H](OC(=O)[C@@H](C)N=C([O-])[C@H](CCC[C@@H]([NH3+])C([O-])=O)N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=O C87H133N6O24P2 -9 Marvin 26.1 7 2026-09-22 +CPD-24847 InChI InChI=1S/C87H142N6O24P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-112-118(108,109)117-119(110,111)116-87-77(91-71(17)95)79(78(97)75(55-94)115-87)113-69(15)81(99)89-67(13)80(98)93-74(85(105)106)51-52-76(96)92-73(50-28-49-72(88)84(103)104)82(100)90-68(14)86(107)114-70(16)83(101)102/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,94,97H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,99)(H,90,100)(H,91,95)(H,92,96)(H,93,98)(H,101,102)(H,103,104)(H,105,106)(H,108,109)(H,110,111)/p-9/b57-31+,58-33+,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-,65-47-,66-53-/t67-,68+,69+,70+,72+,73-,74+,75+,77+,78+,79+,87+/m0/s1 C87H133N6O24P2 -9 Marvin 26.1 7 2026-09-22 +CPD-24847 InChIKey LPWPPBSCTDPICI-OWVXFESGSA-E Marvin 26.1 7 2026-09-22 +CPD-24848 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C(=O)O[C@H](C)C([O-])=O)C([O-])=O C95H145N7O29P2 -10 Marvin 26.1 7 2026-09-22 +CPD-24848 InChI 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InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/p-6/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26+,27-/m0/s1 C27H38N4O17 -6 Marvin 26.1 7 2026-09-22 +CPD-24853 InChIKey ZIRNZNIZUAXLNB-QRZOAFCBSA-H Marvin 26.1 7 2026-09-22 +CPD-24854 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@@H]([NH3+])CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C47H68N10O25 -10 Marvin 26.1 7 2026-09-22 +CPD-24854 InChI 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ONc1ccc(\C=N\NC([O-])=[NH2+])o1 C6H8N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-24856 InChI InChI=1S/C6H8N4O3/c7-6(11)9-8-3-4-1-2-5(10-12)13-4/h1-3,10,12H,(H3,7,9,11)/b8-3+ C6H8N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-24856 InChIKey IABKEDDTDTWWRF-FPYGCLRLSA-N Marvin 26.1 7 2026-09-22 +CPD-24857 SMILE C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C C55H85O24 -1 Marvin 26.1 7 2026-09-22 +CPD-24857 InChI InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/p-1/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1 C55H85O24 -1 Marvin 26.1 7 2026-09-22 +CPD-24857 InChIKey AXNVHPCVMSNXNP-OXPBSUTMSA-M Marvin 26.1 7 2026-09-22 +CPD-24859 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H57N7O21R2 -2 Marvin 26.1 7 2026-09-22 +CPD-24860 SMILE CN1CCC[NH+]=C1\C=C\c1cccc(O)c1 C13H17N2O 1 Marvin 26.1 7 2026-09-22 +CPD-24860 InChI InChI=1S/C13H16N2O/c1-15-9-3-8-14-13(15)7-6-11-4-2-5-12(16)10-11/h2,4-7,10,16H,3,8-9H2,1H3/p+1/b7-6+ C13H17N2O 1 Marvin 26.1 7 2026-09-22 +CPD-24860 InChIKey VRYKTHBAWRESFI-VOTSOKGWSA-O Marvin 26.1 7 2026-09-22 +CPD-24861 SMILE CN1CCC[NH+]=C1\C=C\c1sccc1C C12H17N2S 1 Marvin 26.1 7 2026-09-22 +CPD-24861 InChI InChI=1S/C12H16N2S/c1-10-6-9-15-11(10)4-5-12-13-7-3-8-14(12)2/h4-6,9H,3,7-8H2,1-2H3/p+1/b5-4+ C12H17N2S 1 Marvin 26.1 7 2026-09-22 +CPD-24861 InChIKey NVEPPWDVLBMNMB-SNAWJCMRSA-O Marvin 26.1 7 2026-09-22 +CPD-24862 SMILE *[S][Ni]1([S]*)[S](*)~[Fe]([C]#N)([C]#N)([C]#[O+])~[S]1* C3FeN2NiOR4S4 1 Marvin 26.1 7 2026-09-22 +CPD-24863 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)C(O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H52O26 0 Marvin 26.1 7 2026-09-22 +CPD-24863 InChI 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InChI=1S/C42H72O36/c43-1-8-15(48)19(52)26(59)37(69-8)66-6-13-16(49)21(54)28(61)40(74-13)78-35-18(51)9(2-44)70-38(31(35)64)67-7-14-17(50)20(53)27(60)39(73-14)76-33-11(4-46)72-42(30(63)23(33)56)77-34-12(5-47)71-41(29(62)24(34)57)75-32-10(3-45)68-36(65)25(58)22(32)55/h8-65H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36?,37+,38+,39-,40-,41-,42-/m1/s1 C42H72O36 0 Marvin 26.1 7 2026-09-22 +CPD-24864 InChIKey YENCWDAXEAYUDD-KICIQLIBSA-N Marvin 26.1 7 2026-09-22 +CPD-24866 SMILE C[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-24866 InChI InChI=1S/C6H10O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-5,7-9H,1H3/t2-,3+,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-24866 InChIKey ZVAHHEYPLKVJSO-RSJOWCBRSA-N Marvin 26.1 7 2026-09-22 +CPD-24868 SMILE C[C@H]1C[C@@H](O)[C@H](O)C(O)O1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-24868 InChI InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6?/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-24868 InChIKey BJBURJZEESAQPG-AMVSKUEXSA-N Marvin 26.1 7 2026-09-22 +CPD-24869 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-24869 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD-24869 InChIKey RGHNJXZEOKUKBD-NRXMZTRTSA-M Marvin 26.1 7 2026-09-22 +CPD-24871 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSC(CC([O-])=O)C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C14H16N3O10S -5 Marvin 26.1 7 2026-09-22 +CPD-24871 InChI InChI=1S/C14H21N3O10S/c15-6(13(24)25)1-2-9(18)17-7(12(23)16-4-11(21)22)5-28-8(14(26)27)3-10(19)20/h6-8H,1-5,15H2,(H,16,23)(H,17,18)(H,19,20)(H,21,22)(H,24,25)(H,26,27)/p-5/t6-,7-,8?/m0/s1 C14H16N3O10S -5 Marvin 26.1 7 2026-09-22 +CPD-24871 InChIKey PWCIUOASSAHGHI-WPZUCAASSA-I Marvin 26.1 7 2026-09-22 +CPD-24872 SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-24872 InChI InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10+,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +CPD-24872 InChIKey GUBGYTABKSRVRQ-NIUKIHERSA-N Marvin 26.1 7 2026-09-22 +CPD-24873 SMILE Oc1ccccc1C(S)=S C7H6OS2 0 Marvin 26.1 7 2026-09-22 +CPD-24873 InChI InChI=1S/C7H6OS2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) C7H6OS2 0 Marvin 26.1 7 2026-09-22 +CPD-24873 InChIKey AJQLEJAVGARHGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24875 SMILE CC(C)c1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C22H20FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24875 InChI InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/p-1/b19-10- C22H20FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-24875 InChIKey QCXBVGNDRYQVJO-GRSHGNNSSA-M Marvin 26.1 7 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InChI=1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1 C13H19N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-24896 InChIKey HTNPEHXGEKVIHG-QCNRFFRDSA-N Marvin 26.1 7 2026-09-22 +CPD-24897 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NO)=NC1=O C9H13N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-24897 InChI InChI=1S/C9H13N3O6/c13-3-4-6(14)7(15)8(18-4)12-2-1-5(11-17)10-9(12)16/h1-2,4,6-8,13-15,17H,3H2,(H,10,11,16)/t4-,6-,7-,8-/m1/s1 C9H13N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-24897 InChIKey XCUAIINAJCDIPM-XVFCMESISA-N Marvin 26.1 7 2026-09-22 +CPD-24899 SMILE C[C@H](CC([O-])=O)[NH2+]CC([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-24899 InChI InChI=1S/C6H11NO4/c1-4(2-5(8)9)7-3-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-24899 InChIKey VRGLRLBEHJTRMK-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-24900 SMILE C[C@H](CC([O-])=O)[N+]#[C-] C5H6NO2 -1 Marvin 26.1 7 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InChI=1S/C16H26N7O8P/c17-4-2-1-3-8(18)16(26)31-32(27,28)29-5-9-11(24)12(25)15(30-9)23-7-22-10-13(19)20-6-21-14(10)23/h6-9,11-12,15,24-25H,1-5,17-18H2,(H,27,28)(H2,19,20,21)/p+1/t8-,9+,11+,12+,15+/m0/s1 C16H27N7O8P 1 Marvin 26.1 7 2026-09-22 +CPD-24910 InChIKey RZWIOOBQBMRZTQ-OPYVMVOTSA-O Marvin 26.1 7 2026-09-22 +CPD-24911 SMILE OC[C@H](CCCCNC(=O)C[C@@H]([*])[N+]#[C-])NC(=O)C[C@@H]([*])[N+]#[C-] C14H20N4O3R2 0 Marvin 26.1 7 2026-09-22 +CPD-24912 SMILE O[C@@H]1[C@@H](OC(=C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C=CC=C1C([O-])=O C15H13NO9 -4 Marvin 26.1 7 2026-09-22 +CPD-24912 InChI InChI=1S/C15H17NO9/c1-7(13(20)16-9(15(23)24)5-6-11(17)18)25-10-4-2-3-8(12(10)19)14(21)22/h2-4,9-10,12,19H,1,5-6H2,(H,16,20)(H,17,18)(H,21,22)(H,23,24)/p-4/t9-,10-,12-/m0/s1 C15H13NO9 -4 Marvin 26.1 7 2026-09-22 +CPD-24912 InChIKey SYHKPNAMUNWTOX-NHCYSSNCSA-J Marvin 26.1 7 2026-09-22 +CPD-24913 SMILE CC(=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C8H9NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-24913 InChI InChI=1S/C8H11NO6/c1-4(10)7(13)9-5(8(14)15)2-3-6(11)12/h5H,2-3H2,1H3,(H,9,13)(H,11,12)(H,14,15)/p-2/t5-/m0/s1 C8H9NO6 -2 Marvin 26.1 7 2026-09-22 +CPD-24913 InChIKey JHLSCKRPFIRSSX-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +CPD-24915 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1 C12H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-24915 InChI InChI=1S/C12H8Cl2O2/c13-8-1-4-10(5-2-8)16-12-6-3-9(14)7-11(12)15/h1-7,15H C12H8Cl2O2 0 Marvin 26.1 7 2026-09-22 +CPD-24915 InChIKey BYNQFCJOHGOKSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24918 SMILE C=CCSC#N C4H5NS 0 Marvin 26.1 7 2026-09-22 +CPD-24918 InChI InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2 C4H5NS 0 Marvin 26.1 7 2026-09-22 +CPD-24918 InChIKey IFVYHJRLWCUVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24920 SMILE Cc1ncsc1C=C C6H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-24920 InChI InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3 C6H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-24920 InChIKey QUAMMXIRDIIGDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-24921 SMILE 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C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24925 InChI InChI=1S/C9H9NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,13H,6H2,(H,11,12)/p-1/b10-8- C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-24925 InChIKey PNTMGOUAICFJQK-NTMALXAHSA-M Marvin 26.1 7 2026-09-22 +CPD-24926 SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-24926 InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4-/m1/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +CPD-24926 InChIKey NGHMDNPXVRFFGS-QWWZWVQMSA-L Marvin 26.1 7 2026-09-22 +CPD-24928 SMILE OC[C@H]1O[C@@H](OC(=O)[C@H](O)Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-24928 InChI InChI=1S/C15H20O8/c16-7-10-11(18)12(19)13(20)15(22-10)23-14(21)9(17)6-8-4-2-1-3-5-8/h1-5,9-13,15-20H,6-7H2/t9-,10-,11-,12+,13-,15+/m1/s1 C15H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-24928 InChIKey DQDHUJRGSAIBJC-LREAXHOUSA-N Marvin 26.1 7 2026-09-22 +CPD-24929 SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@H]1O 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InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)/p-1 C18H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25049 InChIKey OFPXSFXSNFPTHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25053 SMILE CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C([O-])=O C16H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25053 InChI InChI=1S/C16H14N2O4/c1-7(2)8-3-4-12-9(5-8)13(19)10-6-11(16(20)21)14(17)18-15(10)22-12/h3-7H,1-2H3,(H2,17,18)(H,20,21)/p-1 C16H13N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25053 InChIKey SGRYPYWGNKJSDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25054 SMILE [O-]C(=O)COc1nn(Cc2ccccc2)c2ccccc12 C16H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25054 InChI InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)/p-1 C16H13N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25054 InChIKey BYFMCKSPFYVMOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25055 SMILE CCCCOc1ccc(CC([O-])=NO)cc1 C12H16NO3 -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C19H17N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11H,12-13H2,1H3/q-1 C19H17N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25058 InChIKey YYEYMYOZWRXQEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25059 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2sc(Cl)cc2S1(=O)=O C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25059 InChI InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,18H,1H3,(H,15,16,19)/p-1 C13H9ClN3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25059 InChIKey WLHQHAUOOXYABV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25060 SMILE CN1c2ccccc2Sc2ccc(CC([O-])=O)cc12 C15H12NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-25060 InChI InChI=1S/C15H13NO2S/c1-16-11-4-2-3-5-13(11)19-14-7-6-10(8-12(14)16)9-15(17)18/h2-8H,9H2,1H3,(H,17,18)/p-1 C15H12NO2S -1 Marvin 26.1 7 2026-09-22 +CPD-25060 InChIKey LMINNBXUMGNKMM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25061 SMILE CC1=CN(C(=O)C=C1)c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C19H22N2O3/c1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15/h4-13,17,20H,2-3,14H2,1H3,(H,23,24)/p-1 C19H21N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25071 InChIKey FLWFHHFTIRLFPV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25072 SMILE [O-]C(Cc1ccc(cc1)-c1ccccc1)=[NH+]c1ccccn1 C19H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25072 InChI InChI=1S/C19H16N2O/c22-19(21-18-8-4-5-13-20-18)14-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-13H,14H2,(H,20,21,22) C19H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25072 InChIKey PWHROYKAGRUWDQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25073 SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=NO C13H18NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25073 InChI InChI=1S/C13H19NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(15)14-16/h4-7,9-10,16H,8H2,1-3H3,(H,14,15)/p-1 C13H18NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25073 InChIKey BYPIURIATSUHDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25074 SMILE CCCCC1C([O-])=NN(C1=O)c1ccccc1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25074 InChI InChI=1S/C13H16N2O2/c1-2-3-9-11-12(16)14-15(13(11)17)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,14,16)/p-1 C13H15N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25074 InChIKey REOJLIXKJWXUGB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25075 SMILE O.CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H21N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25075 InChI InChI=1S/C19H19N2O3.H2O/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15;/h4-8,10-13,22H,2-3,9H2,1H3;1H2/q-1; C19H21N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25075 InChIKey HVIKUSBFMLZOSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25077 SMILE CCCN1c2[nH]cnc2C([O-])=NC1=O C8H9N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25077 InChI InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)/p-1 C8H9N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25077 InChIKey SIQPXVQCUCHWDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25078 SMILE CC(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C14H18N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25078 InChI InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 C14H18N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25078 InChIKey PXWLVJLKJGVOKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25080 SMILE [O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F C14H9F3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25080 InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)/p-1 C14H9F3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25080 InChIKey LPEPZBJOKDYZAD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25081 SMILE COc1cc(cc(OC)c1O)C(C)=O C10H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-25081 InChI InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 C10H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-25081 InChIKey OJOBTAOGJIWAGB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25082 SMILE CC(C)\N=C1/C=C2N(c3ccc(Cl)cc3)c3ccccc3N=C2C=C1Nc1ccc(Cl)cc1 C27H22Cl2N4 0 Marvin 26.1 7 2026-09-22 +CPD-25082 InChI InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24+ C27H22Cl2N4 0 Marvin 26.1 7 2026-09-22 +CPD-25082 InChIKey WDQPAMHFFCXSNU-BGABXYSRSA-N Marvin 26.1 7 2026-09-22 +CPD-25083 SMILE [O-]C(=O)C1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25083 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25083 InChIKey OZWKMVRBQXNZKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25084 SMILE Cc1ccc(cn1)-c1ncc(Cl)cc1-c1ccc(cc1)S(C)(=O)=O C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25084 InChI InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3 C18H15ClN2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25084 InChIKey MNJVRJDLRVPLFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25086 SMILE CS(=O)(=O)c1ccc(cc1)C1=C(C(=O)OC1)c1ccccc1 C17H14O4S 0 Marvin 26.1 7 2026-09-22 +CPD-25086 InChI InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3 C17H14O4S 0 Marvin 26.1 7 2026-09-22 +CPD-25086 InChIKey RZJQGNCSTQAWON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25087 SMILE [O-]C(=O)Cc1ccc(OCC=C)c(Cl)c1 C11H10ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25087 InChI InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/p-1 C11H10ClO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25087 InChIKey ARHWPKZXBHOEEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25088 SMILE OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12 C19H17ClN2O4 0 Marvin 26.1 7 2026-09-22 +CPD-25088 InChI InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22) C19H17ClN2O4 0 Marvin 26.1 7 2026-09-22 +CPD-25088 InChIKey GWOFUCIGLDBNKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25090 SMILE CCCCC1(COC(=O)CCC([O-])=O)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C24H25N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-25090 InChI InChI=1S/C24H26N2O6/c1-2-3-16-24(17-32-21(29)15-14-20(27)28)22(30)25(18-10-6-4-7-11-18)26(23(24)31)19-12-8-5-9-13-19/h4-13H,2-3,14-17H2,1H3,(H,27,28)/p-1 C24H25N2O6 -1 Marvin 26.1 7 2026-09-22 +CPD-25090 InChIKey ONWXNHPOAGOMTG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25091 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2sccc2S1(=O)=O C13H10N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25091 InChI InChI=1S/C13H11N3O4S2/c1-16-10(13(18)15-9-4-2-3-6-14-9)11(17)12-8(5-7-21-12)22(16,19)20/h2-7,17H,1H3,(H,14,15,18)/p-1 C13H10N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25091 InChIKey LZNWYQJJBLGYLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25092 SMILE CC(C([O-])=O)c1ccc(s1)C(=O)c1ccccc1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +CPD-25092 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)11-7-8-12(18-11)13(15)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +CPD-25092 InChIKey GUHPRPJDBZHYCJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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C[NH+]1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 C22H27N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD-25096 InChI InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/p+1/t19-/m1/s1 C22H27N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD-25096 InChIKey PWVXXGRKLHYWKM-LJQANCHMSA-O Marvin 26.1 7 2026-09-22 +CPD-25097 SMILE C[C@@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25097 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m1/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25097 InChIKey PUXBGTOOZJQSKH-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +CPD-25098 SMILE C[C@H](C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25098 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1/t8-/m0/s1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25098 InChIKey PUXBGTOOZJQSKH-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +CPD-25099 SMILE COc1ccc(cc1F)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)F C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25099 InChI InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25) C17H14F3N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25099 InChIKey WAZQAZKAZLXFMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-251 SMILE C[C@]1(CC(=O)C=C2[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C19H20O6 -2 Marvin 26.1 7 2026-09-22 +CPD-251 InChI InChI=1S/C19H22O6/c1-9-6-18-8-19(9,25)4-3-12(18)11-5-10(20)7-17(2,16(23)24)13(11)14(18)15(21)22/h5,12-14,25H,1,3-4,6-8H2,2H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14+,17+,18-,19-/m0/s1 C19H20O6 -2 Marvin 26.1 7 2026-09-22 +CPD-251 InChIKey CFYSKMXAQIWPNE-SBECISRQSA-L Marvin 26.1 7 2026-09-22 +CPD-25100 SMILE CC1=C(CC(=O)OCCCCO[N+]([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C24H24FNO6S 0 Marvin 26.1 7 2026-09-22 +CPD-25100 InChI InChI=1S/C24H24FNO6S/c1-16-21(13-17-5-8-19(9-6-17)33(2)30)20-10-7-18(25)14-23(20)22(16)15-24(27)31-11-3-4-12-32-26(28)29/h5-10,13-14H,3-4,11-12,15H2,1-2H3/b21-13- C24H24FNO6S 0 Marvin 26.1 7 2026-09-22 +CPD-25100 InChIKey CMZSMYLJISCEDU-BKUYFWCQSA-N Marvin 26.1 7 2026-09-22 +CPD-25101 SMILE CSc1ccc(\C=C2\C(C)=C(CC([O-])=O)c3cc(F)ccc23)cc1 C20H16FO2S -1 Marvin 26.1 7 2026-09-22 +CPD-25101 InChI InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO2S -1 Marvin 26.1 7 2026-09-22 +CPD-25101 InChIKey LFWHFZJPXXOYNR-MFOYZWKCSA-M Marvin 26.1 7 2026-09-22 +CPD-25102 SMILE COc1ccc(cc1F)-c1c(Cl)ncn1-c1ccc(cc1)S(N)(=O)=O C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25102 InChI InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23) C16H13ClFN3O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25102 InChIKey KYXDNECMRLFQMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25104 SMILE C[C@H](C([O-])=O)c1ccc2oc(nc2c1)-c1ccc(F)cc1 C16H11FNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25104 InChI InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1/t9-/m0/s1 C16H11FNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25104 InChIKey ARPYQKTVRGFPIS-VIFPVBQESA-M Marvin 26.1 7 2026-09-22 +CPD-25105 SMILE CN1C(C(=O)N=C2NOC(C)=C2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-25105 InChI InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD-25105 InChIKey YYUAYBYLJSNDCX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25108 SMILE NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F C16H11F4N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25108 InChI InChI=1S/C16H11F4N3O2S/c17-11-3-1-10(2-4-11)14-9-15(16(18,19)20)22-23(14)12-5-7-13(8-6-12)26(21,24)25/h1-9H,(H2,21,24,25) C16H11F4N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25108 InChIKey TTZNQDOUNXBMJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25109 SMILE CC(C([O-])=O)c1ccc(cc1)-c1cn2ccccc2n1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25109 InChI InChI=1S/C16H14N2O2/c1-11(16(19)20)12-5-7-13(8-6-12)14-10-18-9-3-2-4-15(18)17-14/h2-11H,1H3,(H,19,20)/p-1 C16H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25109 InChIKey OJGQFYYLKNCIJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25110 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC([O-])=NO)c2c1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25110 InChI InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)/p-1 C19H16ClN2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25110 InChIKey AJRNYCDWNITGHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25111 SMILE COc1ccc(cc1)-n1nc(cc1-c1ccc(Cl)cc1)C(F)(F)F C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25111 InChI InChI=1S/C17H12ClF3N2O/c1-24-14-8-6-13(7-9-14)23-15(10-16(22-23)17(19,20)21)11-2-4-12(18)5-3-11/h2-10H,1H3 C17H12ClF3N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25111 InChIKey PQUGCKBLVKJMNT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25112 SMILE CCOc1cc(ccc1OC)[C@@H](CS(C)(=O)=O)N1C(=O)c2cccc([NH+]=C(C)[O-])c2C1=O C22H24N2O7S 0 Marvin 26.1 7 2026-09-22 +CPD-25112 InChI InChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)/t17-/m1/s1 C22H24N2O7S 0 Marvin 26.1 7 2026-09-22 +CPD-25112 InChIKey IMOZEMNVLZVGJZ-QGZVFWFLSA-N Marvin 26.1 7 2026-09-22 +CPD-25113 SMILE OB1OCc2cc(Oc3ccc(cc3)C#N)ccc12 C14H10BNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25113 InChI InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2 C14H10BNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25113 InChIKey USZAGAREISWJDP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25114 SMILE Oc1ccc(cc1C([O-])=O)-n1c2CCc3ccccc3-c2cc1-c1ccccc1 C25H18NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25114 InChI InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)/p-1 C25H18NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25114 InChIKey HAWWPSYXSLJRBO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25115 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccc(Br)cc1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25115 InChI InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)/p-1 C15H11BrNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25115 InChIKey ZBPLOVFIXSTCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25117 SMILE CC(C([O-])=O)c1ccc2c(c1)[nH]c1ccc(Cl)cc21 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25117 InChI InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/p-1 C15H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25117 InChIKey PUXBGTOOZJQSKH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25119 SMILE C[NH+](C)CCC1=CNc2ccc(CS(=O)(=O)N3CCCC3)cc12 C17H26N3O2S 1 Marvin 26.1 7 2026-09-22 +CPD-25119 InChI InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3/p+1 C17H26N3O2S 1 Marvin 26.1 7 2026-09-22 +CPD-25119 InChIKey WKEMJKQOLOHJLZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25120 SMILE COc1cc(ccc1O)C(C)=O C9H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-25120 InChI InChI=1S/C9H10O3/c1-6(10)7-3-4-8(11)9(5-7)12-2/h3-5,11H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-22 +CPD-25120 InChIKey DFYRUELUNQRZTB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25122 SMILE CCc1cccc2c3CCOC(CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25122 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25122 InChIKey NNYBQONXHNTVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25125 SMILE CC(C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25125 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25125 InChIKey DKYWVDODHFEZIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25126 SMILE CN1C(C([O-])=[NH+]c2ncc(C)s2)=C([O-])c2ccccc2S1(=O)=O C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25126 InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)/p-1 C14H12N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25126 InChIKey ZRVUJXDFFKFLMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25129 SMILE CN1C(C([O-])=[NH+]c2ccccn2)=C([O-])c2ccccc2S1(=O)=O C15H12N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25129 InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)/p-1 C15H12N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25129 InChIKey QYSPLQLAKJAUJT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25130 SMILE Oc1ccc(cc1C([O-])=O)\N=N\c1ccc(cc1)S(=O)(=O)[N-]c1ccccn1 C18H12N4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-25130 InChI InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-12-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11H,(H3,19,20,22,23,24,25)/p-2 C18H12N4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-25130 InChIKey UABZGIZRSKANIE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25131 SMILE CC(N(O)C([O-])=[NH2+])c1cc2ccccc2s1 C11H12N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25131 InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14) C11H12N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25131 InChIKey MWLSOWXNZPKENC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25133 SMILE [O-]C(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25133 InChI InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)/p-1 C16H12Cl2NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25133 InChIKey MNIPYSSQXLZQLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25134 SMILE COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC([O-])=O)c2c1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-25134 InChI InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)/p-1 C21H17ClNO6 -1 Marvin 26.1 7 2026-09-22 +CPD-25134 InChIKey FSQKKOOTNAMONP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25135 SMILE COc1ccc(cc1C12CC3CC(CC(C3)C1)C2)-c1ccc2cc(ccc2c1)C([O-])=O C28H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25135 InChI InChI=1S/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)/p-1 C28H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25135 InChIKey LZCDAPDGXCYOEH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25137 SMILE CN1N(C(=O)C=C1C)c1ccccc1 C11H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25137 InChI InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 C11H12N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25137 InChIKey VEQOALNAAJBPNY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25139 SMILE C[C@@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25139 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m1/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25139 InChIKey SYTBZMRGLBWNTM-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +CPD-25140 SMILE Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25140 InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) C17H14F3N3O2S 0 Marvin 26.1 7 2026-09-22 +CPD-25140 InChIKey RZEKVGVHFLEQIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25141 SMILE C[C@H](C([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C15H12FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25141 InChI InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/p-1/t10-/m0/s1 C15H12FO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25141 InChIKey SYTBZMRGLBWNTM-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +CPD-25143 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25143 InChI InChI=1S/C19H19N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3/q-1 C19H19N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25143 InChIKey JHJJOYHHWIGMHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25145 SMILE CCc1cccc2c3CCO[C@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25145 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m1/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25145 InChIKey NNYBQONXHNTVIJ-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +CPD-25146 SMILE Cc1onc(c1-c1ccc(cc1)S(N)(=O)=O)-c1ccccc1 C16H14N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25146 InChI InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20) C16H14N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-25146 InChIKey LNPDTQAFDNKSHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25147 SMILE Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C C15H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25147 InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)/p-1 C15H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25147 InChIKey UPSPUYADGBWSHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25148 SMILE CCC([O-])=NS(=O)(=O)c1ccc(cc1)-c1c(C)onc1-c1ccccc1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25148 InChI InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)/p-1 C19H17N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25148 InChIKey TZRHLKRLEZJVIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25149 SMILE Cc1ccc(Nc2c(F)cccc2Cl)c(CC([O-])=O)c1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25149 InChI InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)/p-1 C15H12ClFNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25149 InChIKey KHPKQFYUPIUARC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25150 SMILE Nc1c(CC([O-])=N)cccc1C(=O)c1ccccc1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25150 InChI InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)/p-1 C15H13N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25150 InChIKey QEFAQIPZVLVERP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25151 SMILE C[C@H](C([O-])=O)c1cccc(c1)C(=O)c1ccccc1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25151 InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/p-1/t11-/m0/s1 C16H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25151 InChIKey DKYWVDODHFEZIM-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +CPD-25152 SMILE CN1C2=C(OC(=O)N(C2=O)c2ccccn2)c2ccccc2S1(=O)=O C16H11N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD-25152 InChI InChI=1S/C16H11N3O5S/c1-18-13-14(10-6-2-3-7-11(10)25(18,22)23)24-16(21)19(15(13)20)12-8-4-5-9-17-12/h2-9H,1H3 C16H11N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD-25152 InChIKey OEHFRZLKGRKFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25153 SMILE CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(cc1)S(C)(=O)=O C17H20O5S 0 Marvin 26.1 7 2026-09-22 +CPD-25153 InChI InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3 C17H20O5S 0 Marvin 26.1 7 2026-09-22 +CPD-25153 InChIKey FULAPETWGIGNMT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25154 SMILE Cc1c(Nc2ncccc2C([O-])=O)cccc1C(F)(F)F C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25154 InChI InChI=1S/C14H11F3N2O2/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12/h2-7H,1H3,(H,18,19)(H,20,21)/p-1 C14H10F3N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25154 InChIKey NOOCSNJCXJYGPE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25155 SMILE CC(C)Cc1ccc(CC([O-])=O)cc1 C12H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25155 InChI InChI=1S/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)/p-1 C12H15O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25155 InChIKey CYWFCPPBTWOZSF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25156 SMILE CC(C([O-])=O)c1ccc(cc1)N1Cc2ccccc2C1=O C17H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25156 InChI InChI=1S/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)/p-1 C17H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25156 InChIKey RJMIEHBSYVWVIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25157 SMILE [O-]C(=O)Cc1cn(nc1-c1ccc(Cl)cc1)-c1ccccc1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25157 InChI InChI=1S/C17H13ClN2O2/c18-14-8-6-12(7-9-14)17-13(10-16(21)22)11-20(19-17)15-4-2-1-3-5-15/h1-9,11H,10H2,(H,21,22)/p-1 C17H12ClN2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25157 InChIKey XVUQHFRQHBLHQD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25158 SMILE CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1 C15H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25158 InChI InChI=1S/C15H18O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13H,2-4,9H2,1H3,(H,17,18)/p-1 C15H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25158 InChIKey YMBXTVYHTMGZDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25160 SMILE [O-]C(=O)[C@H]1CCn2c1ccc2C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25160 InChI InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/p-1/t11-/m0/s1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25160 InChIKey OZWKMVRBQXNZKK-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +CPD-25162 SMILE COc1ccc2cc(ccc2c1)[C@H](C)C(=O)OCCCCO[N+]([O-])=O C18H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25162 InChI InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1 C18H21NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25162 InChIKey AKFJWRDCWYYTIG-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-25163 SMILE CCCC[C-]1C(=O)N(N(C1=O)c1ccc(O)cc1)c1ccccc1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25163 InChI InChI=1S/C19H19N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,22H,2-3,9H2,1H3/q-1 C19H19N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25163 InChIKey FGCWBPCTOOOWAO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25164 SMILE CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC([O-])=O)c1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25164 InChI InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)/p-1 C16H12F4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25164 InChIKey ZEXGDYFACFXQPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25165 SMILE COc1ccc(cc1)-n1nc(CCC(=O)N(C)O)cc1-c1ccc(Cl)cc1 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25165 InChI InChI=1S/C20H20ClN3O3/c1-23(26)20(25)12-7-16-13-19(14-3-5-15(21)6-4-14)24(22-16)17-8-10-18(27-2)11-9-17/h3-6,8-11,13,26H,7,12H2,1-2H3 C20H20ClN3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25165 InChIKey XYKWNRUXCOIMFZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25166 SMILE CC(C(=O)OCCCCO[N+]([O-])=O)c1ccc(c(F)c1)-c1ccccc1 C19H20FNO5 0 Marvin 26.1 7 2026-09-22 +CPD-25166 InChI InChI=1S/C19H20FNO5/c1-14(19(22)25-11-5-6-12-26-21(23)24)16-9-10-17(18(20)13-16)15-7-3-2-4-8-15/h2-4,7-10,13-14H,5-6,11-12H2,1H3 C19H20FNO5 0 Marvin 26.1 7 2026-09-22 +CPD-25166 InChIKey DLWSRGHNJVLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25167 SMILE Cc1ccc(cc1)S(=O)(=O)\C=C\C#N C10H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-25167 InChI InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+ C10H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-25167 InChIKey DOEWDSDBFRHVAP-KRXBUXKQSA-N Marvin 26.1 7 2026-09-22 +CPD-25168 SMILE C[NH+](C)CCCOc1nn(Cc2ccccc2)c2ccccc12 C19H24N3O 1 Marvin 26.1 7 2026-09-22 +CPD-25168 InChI InChI=1S/C19H23N3O/c1-21(2)13-8-14-23-19-17-11-6-7-12-18(17)22(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3/p+1 C19H24N3O 1 Marvin 26.1 7 2026-09-22 +CPD-25168 InChIKey CNBGNNVCVSKAQZ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25169 SMILE C[C@H]1[NH2+]Cc2cc(ccc12)-c1ccc2C(=O)C(=CN(C3CC3)c2c1OC(F)F)C([O-])=O C23H20F2N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-25169 InChI InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1 C23H20F2N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-25169 InChIKey NJDRXTDGYFKORP-LLVKDONJSA-N Marvin 26.1 7 2026-09-22 +CPD-25170 SMILE CN(C)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25170 InChI InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3 C13H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25170 InChIKey RMMXTBMQSGEXHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25174 SMILE CC(C([O-])=O)c1cccc(Oc2ccccc2)c1 C15H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25174 InChI InChI=1S/C15H14O3/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,17)/p-1 C15H13O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25174 InChIKey RDJGLLICXDHJDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25176 SMILE Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25176 InChI InChI=1S/C12H9F3N2O2/c1-7-10(6-16-19-7)11(18)17-9-4-2-8(3-5-9)12(13,14)15/h2-6H,1H3,(H,17,18) C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25176 InChIKey VHOGYURTWQBHIL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25177 SMILE Cc1ccc(Cl)c(Nc2ccccc2C([O-])=O)c1Cl C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25177 InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)/p-1 C14H10Cl2NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25177 InChIKey SBDNJUWAMKYJOX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25178 SMILE Cc1cccc(Nc2ccccc2C([O-])=O)c1C C15H14NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25178 InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)/p-1 C15H14NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25178 InChIKey HYYBABOKPJLUIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25180 SMILE Oc1ccccc1C(=O)Oc1ccccc1C([O-])=O C14H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25180 InChI InChI=1S/C14H10O5/c15-11-7-3-1-5-9(11)14(18)19-12-8-4-2-6-10(12)13(16)17/h1-8,15H,(H,16,17)/p-1 C14H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25180 InChIKey WVYADZUPLLSGPU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25182 SMILE CC(C([O-])=O)c1ccc(cc1)C(=O)c1cccs1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +CPD-25182 InChI InChI=1S/C14H12O3S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-18-12/h2-9H,1H3,(H,16,17)/p-1 C14H11O3S -1 Marvin 26.1 7 2026-09-22 +CPD-25182 InChIKey MDKGKXOCJGEUJW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25183 SMILE Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25183 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+ C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25183 InChIKey DOUMFZQKYFQNTF-ZZXKWVIFSA-M Marvin 26.1 7 2026-09-22 +CPD-25184 SMILE CC(C([O-])=O)c1ccc(NCC(C)=C)cc1 C13H16NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25184 InChI InChI=1S/C13H17NO2/c1-9(2)8-14-12-6-4-11(5-7-12)10(3)13(15)16/h4-7,10,14H,1,8H2,2-3H3,(H,15,16)/p-1 C13H16NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25184 InChIKey FPHLBGOJWPEVME-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25185 SMILE CCOC(=O)OC(C)OC1=C(N(C)S(=O)(=O)c2ccccc12)C([O-])=[NH+]c1ccccn1 C20H21N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-25185 InChI InChI=1S/C20H21N3O7S/c1-4-28-20(25)30-13(2)29-18-14-9-5-6-10-15(14)31(26,27)23(3)17(18)19(24)22-16-11-7-8-12-21-16/h5-13H,4H2,1-3H3,(H,21,22,24) C20H21N3O7S 0 Marvin 26.1 7 2026-09-22 +CPD-25185 InChIKey LSNWBKACGXCGAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25186 SMILE Cc1c(Cl)cccc1Nc1ccccc1C([O-])=O C14H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25186 InChI InChI=1S/C14H12ClNO2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h2-8,16H,1H3,(H,17,18)/p-1 C14H11ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25186 InChIKey YEZNLOUZAIOMLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25192 SMILE Oc1ccc(C[C@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25192 InChI InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/p-1/b6-3+/t16-/m0/s1 C18H15O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25192 InChIKey DOUMFZQKYFQNTF-GIZXNFQBSA-M Marvin 26.1 7 2026-09-22 +CPD-25193 SMILE CN1N(C(=O)C(N)=C1C)c1ccccc1 C11H13N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25193 InChI InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3 C11H13N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25193 InChIKey RLFWWDJHLFCNIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25194 SMILE CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)c1ccccc1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25194 InChI InChI=1S/C13H17N3O4S/c1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,18,19,20)/p-1 C13H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25194 InChIKey LVWZTYCIRDMTEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25195 SMILE C\C(O)=C(/C#N)C(=O)Nc1ccc(cc1)C(F)(F)F C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25195 InChI InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7- C12H9F3N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25195 InChIKey UTNUDOFZCWSZMS-YFHOEESVSA-N Marvin 26.1 7 2026-09-22 +CPD-25196 SMILE CNC1=C(C)N(C)N(C1=O)c1ccccc1 C12H15N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25196 InChI InChI=1S/C12H15N3O/c1-9-11(13-2)12(16)15(14(9)3)10-7-5-4-6-8-10/h4-8,13H,1-3H3 C12H15N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25196 InChIKey JILCEWWZTBBOFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25197 SMILE Nc1c(CC([O-])=O)cccc1C(=O)c1ccccc1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25197 InChI InChI=1S/C15H13NO3/c16-14-11(9-13(17)18)7-4-8-12(14)15(19)10-5-2-1-3-6-10/h1-8H,9,16H2,(H,17,18)/p-1 C15H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25197 InChIKey SOYCMDCMZDHQFP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25198 SMILE CC(C([O-])=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25198 InChI InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/p-1 C16H11ClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25198 InChIKey MITFXPHMIHQXPI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25199 SMILE Cc1c(Cl)cccc1Nc1ncccc1C([O-])=O C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25199 InChI InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)/p-1 C13H10ClN2O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25199 InChIKey CLOMYZFHNHFSIQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-252 SMILE [NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-252 InChI InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(4-11)1-2-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/p-1/b5-1-,7-2+/t6-/m0/s1 C9H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-252 InChIKey OAPFPZKGGMKELA-WEBQFGJISA-M Marvin 26.1 7 2026-09-22 +CPD-25200 SMILE C[C@H](C([O-])=O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1 C15H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25200 InChI InChI=1S/C15H20O3/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16/h5-8,10,13-14,16H,2-4,9H2,1H3,(H,17,18)/p-1/t10-,13+,14-/m0/s1 C15H19O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25200 InChIKey SHAHPWSYJFYMRX-GDLCADMTSA-M Marvin 26.1 7 2026-09-22 +CPD-25201 SMILE CCCN(CCC)C(=O)C(CCC(=O)OCCC[NH+]1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)N=C(O)c1ccccc1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-22 +CPD-25201 InChI InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)/p+1 C46H59ClN5O8 1 Marvin 26.1 7 2026-09-22 +CPD-25201 InChIKey PTXGHCGBYMQQIG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25202 SMILE Clc1ccc(C(Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-25202 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-25202 InChIKey JLGKQTAYUIMGRK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25203 SMILE Clc1ccc([C@H](Cn2cc[nH+]c2)OCc2csc3c(Cl)cccc23)c(Cl)c1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-25203 InChI InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/p+1/t19-/m0/s1 C20H16Cl3N2OS 1 Marvin 26.1 7 2026-09-22 +CPD-25203 InChIKey JLGKQTAYUIMGRK-IBGZPJMESA-O Marvin 26.1 7 2026-09-22 +CPD-25207 SMILE CCc1cccc2c3CCO[C@@](CC)(CC([O-])=O)c3[nH]c12 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25207 InChI InChI=1S/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1 C17H20NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25207 InChIKey NNYBQONXHNTVIJ-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +CPD-25208 SMILE Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1C C18H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25208 InChI InChI=1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)/p-1 C18H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25208 InChIKey COUKTHZXLGYKPK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25209 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c1O C19H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-25209 InChI InChI=1S/C19H20O7/c1-8-6-12(20)10(3)16(21)15(8)19(24)26-13-7-9(2)14(18(23)25-5)17(22)11(13)4/h6-7,20-22H,1-5H3 C19H20O7 0 Marvin 26.1 7 2026-09-22 +CPD-25209 InChIKey ODMVDRJFBPXTRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25210 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O C19H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-25210 InChI InChI=1S/C19H20O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-6,20-23H,7H2,1-4H3 C19H20O8 0 Marvin 26.1 7 2026-09-22 +CPD-25210 InChIKey WHDBRSOTWRZEGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25211 SMILE COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C(O)O)c2O)c(C)c1O C19H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-25211 InChI InChI=1S/C19H20O9/c1-7-5-10(20)14(17(23)24)16(22)13(7)19(26)28-11-6-8(2)12(18(25)27-4)15(21)9(11)3/h5-6,17,20-24H,1-4H3 C19H20O9 0 Marvin 26.1 7 2026-09-22 +CPD-25211 InChIKey RCCOWXWGBKTRPE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25212 SMILE C[NH+]1C(O)CCC1CC(=O)CC([O-])=O C9H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25212 InChI InChI=1S/C9H15NO4/c1-10-6(2-3-8(10)12)4-7(11)5-9(13)14/h6,8,12H,2-5H2,1H3,(H,13,14) C9H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25212 InChIKey IUAXCSJHGHJUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25213 SMILE C[N+]1=CCCC1CC(=O)CC([O-])=O C9H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25213 InChI InChI=1S/C9H13NO3/c1-10-4-2-3-7(10)5-8(11)6-9(12)13/h4,7H,2-3,5-6H2,1H3 C9H13NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25213 InChIKey JZTVPFGKBUWSDJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25214 SMILE Cc1cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c(O)c1C([O-])=O C18H17O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25214 InChI InChI=1S/C18H18O8/c1-7-4-11(20)10(6-19)16(22)14(7)18(25)26-12-5-8(2)13(17(23)24)15(21)9(12)3/h4-5,19-22H,6H2,1-3H3,(H,23,24)/p-1 C18H17O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25214 InChIKey OWDMCBYTWXMTNI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25215 SMILE Cc1cc(O)c(C(O)O)c(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1C C18H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25215 InChI InChI=1S/C18H18O9/c1-6-4-9(19)13(17(24)25)15(21)12(6)18(26)27-10-5-7(2)11(16(22)23)14(20)8(10)3/h4-5,17,19-21,24-25H,1-3H3,(H,22,23)/p-1 C18H17O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25215 InChIKey MTRYWECJLQKPSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25216 SMILE COc1cc(C)c(C(=O)Oc2cc(C)c(C([O-])=O)c(O)c2C)c(O)c1C=O C19H17O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25216 InChI InChI=1S/C19H18O8/c1-8-5-12(10(3)16(21)14(8)18(23)24)27-19(25)15-9(2)6-13(26-4)11(7-20)17(15)22/h5-7,21-22H,1-4H3,(H,23,24)/p-1 C19H17O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25216 InChIKey DUIBXZLCROUOFD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25217 SMILE Cc1cc(O)c(C=O)c2Oc3c(C)c(C([O-])=O)c(O)c(CO)c3OC(=O)c12 C18H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25217 InChI InChI=1S/C18H14O9/c1-6-3-10(21)8(4-19)15-11(6)18(25)27-16-9(5-20)13(22)12(17(23)24)7(2)14(16)26-15/h3-4,20-22H,5H2,1-2H3,(H,23,24)/p-1 C18H13O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25217 InChIKey VOXMONAUSQZPTP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25218 SMILE Cc1cc(O)c(C)c2Oc3c(C)c(C([O-])=O)c(O)c(C)c3OC(=O)c12 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25218 InChI InChI=1S/C18H16O7/c1-6-5-10(19)7(2)14-11(6)18(23)25-16-9(4)13(20)12(17(21)22)8(3)15(16)24-14/h5,19-20H,1-4H3,(H,21,22)/p-1 C18H15O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25218 InChIKey CFPLLTGKDKZLIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25219 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(CO)c3OC(=O)c12 C18H12O10 0 Marvin 26.1 7 2026-09-22 +CPD-25219 InChI InChI=1S/C18H12O10/c1-5-2-8(21)6(3-19)13-9(5)16(23)27-14-7(4-20)12(22)10-11(15(14)26-13)18(25)28-17(10)24/h2-3,18,20-22,25H,4H2,1H3 C18H12O10 0 Marvin 26.1 7 2026-09-22 +CPD-25219 InChIKey QQTKVXCQLZIJPP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25220 SMILE Cc1cc(O)c(C=O)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H12O9 0 Marvin 26.1 7 2026-09-22 +CPD-25220 InChI InChI=1S/C18H12O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3-4,18,20-21,24H,1-2H3 C18H12O9 0 Marvin 26.1 7 2026-09-22 +CPD-25220 InChIKey IEVVSJFLBYOUCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25221 SMILE Cc1cc(O)c(CO)c2Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC(=O)c12 C18H14O9 0 Marvin 26.1 7 2026-09-22 +CPD-25221 InChI InChI=1S/C18H14O9/c1-5-3-8(20)7(4-19)14-9(5)16(22)26-13-6(2)12(21)10-11(15(13)25-14)18(24)27-17(10)23/h3,18-21,24H,4H2,1-2H3 C18H14O9 0 Marvin 26.1 7 2026-09-22 +CPD-25221 InChIKey JGHRZZSLOGDYOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25222 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C=O C19H14O9 0 Marvin 26.1 7 2026-09-22 +CPD-25222 InChI InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3 C19H14O9 0 Marvin 26.1 7 2026-09-22 +CPD-25222 InChIKey SKCUFZLDTAYNBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25223 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1CO C19H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-25223 InChI InChI=1S/C19H16O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4,19-21,24H,5H2,1-3H3 C19H16O9 0 Marvin 26.1 7 2026-09-22 +CPD-25223 InChIKey RXSMOJAAXFOGKM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25224 SMILE COc1cc(C)c2c(Oc3c4C(O)OC(=O)c4c(O)c(C)c3OC2=O)c1C([O-])=O C19H13O10 -1 Marvin 26.1 7 2026-09-22 +CPD-25224 InChI InChI=1S/C19H14O10/c1-5-4-7(26-3)9(16(21)22)14-8(5)17(23)28-13-6(2)12(20)10-11(15(13)27-14)19(25)29-18(10)24/h4,19-20,25H,1-3H3,(H,21,22)/p-1 C19H13O10 -1 Marvin 26.1 7 2026-09-22 +CPD-25224 InChIKey HIPOOOQGJTVSMG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25225 SMILE Cc1cc(O)cc2Oc3c(O)c4C(=O)OCc4cc3OC(=O)c12 C16H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-25225 InChI InChI=1S/C16H10O7/c1-6-2-8(17)4-9-11(6)16(20)23-10-3-7-5-21-15(19)12(7)13(18)14(10)22-9/h2-4,17-18H,5H2,1H3 C16H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-25225 InChIKey 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InChI=1S/C27H48O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-25,28-30H,6-15H2,1-5H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1 C27H48O3 0 Marvin 26.1 7 2026-09-22 +CPD-25282 InChIKey FHSVMYDBGPVTTJ-ZYHYDSQVSA-N Marvin 26.1 7 2026-09-22 +CPD-25283 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O4 0 Marvin 26.1 7 2026-09-22 +CPD-25283 InChI InChI=1S/C27H46O4/c1-15(2)12-24(30)25(31)16(3)19-6-7-20-18-14-23(29)22-13-17(28)8-10-27(22,5)21(18)9-11-26(19,20)4/h15-22,24-25,28,30-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1 C27H46O4 0 Marvin 26.1 7 2026-09-22 +CPD-25283 InChIKey LEHNWZXASREXJG-ODJNXLQUSA-N Marvin 26.1 7 2026-09-22 +CPD-25284 SMILE CC(C)C[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O4 0 Marvin 26.1 7 2026-09-22 +CPD-25284 InChI 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InChI=1S/C29H48O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h7,15-16,18-26,30-33H,8-14H2,1-6H3/b17-7+/t16-,18-,19+,20-,21-,22+,23-,24+,25+,26+,28+,29+/m0/s1 C29H48O6 0 Marvin 26.1 7 2026-09-22 +CPD-25300 InChIKey LRRBQWHWKJDDAW-OXMALERUSA-N Marvin 26.1 7 2026-09-22 +CPD-25301 SMILE CC(C)C(=C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H46O6 0 Marvin 26.1 7 2026-09-22 +CPD-25301 InChI InChI=1S/C28H46O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14,16-25,29-32H,3,7-13H2,1-2,4-6H3/t16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H46O6 0 Marvin 26.1 7 2026-09-22 +CPD-25301 InChIKey PPFRJNLKWADOTL-WOGJWQOOSA-N Marvin 26.1 7 2026-09-22 +CPD-25302 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-25302 InChI InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-25302 InChIKey JQMQKOQOLPGBBE-ZNCJEFCDSA-N Marvin 26.1 7 2026-09-22 +CPD-25303 SMILE CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-25303 InChI InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22+,23+,25-,26+,27+,28+,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-25303 InChIKey JZVFJDZBLUFKCA-FXIAWGAOSA-N Marvin 26.1 7 2026-09-22 +CPD-25304 SMILE CC[C@@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H46O 0 Marvin 26.1 7 2026-09-22 +CPD-25304 InChI 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InChI=1S/C35H72NO7P/c1-32(2)24-20-16-12-8-5-6-11-15-19-23-28-40-30-34(31-42-44(38,39)41-29-27-36)43-35(37)26-22-18-14-10-7-9-13-17-21-25-33(3)4/h32-34H,5-31,36H2,1-4H3,(H,38,39)/t34-/m1/s1 C35H72NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-25311 InChIKey MVNNGAYHEUJLNG-UUWRZZSWSA-N Marvin 26.1 7 2026-09-22 +CPD-25312 SMILE COC(CCCCCCCCCCCC(C)C)OC C17H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-25312 InChI InChI=1S/C17H36O2/c1-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18-3)19-4/h16-17H,5-15H2,1-4H3 C17H36O2 0 Marvin 26.1 7 2026-09-22 +CPD-25312 InChIKey KGWJAOUBDWTWDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25314 SMILE CC(C)[C@@H](O)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25314 InChI InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1/t4-/m1/s1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25314 InChIKey NGEWQZIDQIYUNV-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-25315 SMILE CC(C)[C@@H](O)C([O-])=N[C@H](C(C)C)C(=O)O[C@@H](C)C([O-])=N[C@@H](C(C)C)C([O-])=O C18H29N2O7 -3 Marvin 26.1 7 2026-09-22 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OTOIIPJYVQJATP-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-25382 SMILE CC(C)(COP([O-])([O-])=O)[C@@H](O)C([O-])=NCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-22 +CPD-25382 InChI InChI=1S/C18H30N4O15P2/c1-18(2,8-35-38(29,30)31)14(26)15(27)20-5-3-11(23)37-39(32,33)34-7-9-12(24)13(25)16(36-9)22-6-4-10(19)21-17(22)28/h4,6,9,12-14,16,24-26H,3,5,7-8H2,1-2H3,(H,20,27)(H,32,33)(H2,19,21,28)(H2,29,30,31)/p-5/t9-,12-,13-,14+,16-/m1/s1 C18H25N4O15P2 -5 Marvin 26.1 7 2026-09-22 +CPD-25382 InChIKey JURRMAHLXBVXRF-FIEZRUJPSA-I Marvin 26.1 7 2026-09-22 +CPD-25383 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1S)C([O-])=O C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-25383 InChI InChI=1S/C22H28N2O4S2/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S2 -2 Marvin 26.1 7 2026-09-22 +CPD-25383 InChIKey LHZJRVWNRSONFN-BUDGZHEESA-L Marvin 26.1 7 2026-09-22 +CPD-25385 SMILE C[C@H](C1C\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-22 +CPD-25385 InChI InChI=1S/C22H28N2O5S3/c1-12-8-16(13(2)22(28)29)19(32-30)10-20(27)23-14(3)21-24-15(11-31-21)6-4-5-7-17(25)18(26)9-12/h4-7,9,11,13-14,16,18-19,26,30H,8,10H2,1-3H3,(H,23,27)(H,28,29)/p-2/b6-4-,7-5+,12-9+/t13-,14-,16?,18-,19+/m1/s1 C22H26N2O5S3 -2 Marvin 26.1 7 2026-09-22 +CPD-25385 InChIKey MDADYJDEXDXQNK-PKBRPMTESA-L Marvin 26.1 7 2026-09-22 +CPD-25386 SMILE C[C@H]1C(=O)SS(=O)[C@@]11CC\C(C)=C\[C@@H](O)C(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-22 +CPD-25386 InChI InChI=1S/C22H26N2O5S3/c1-13-8-9-22(14(2)21(28)31-32(22)29)11-19(27)23-15(3)20-24-16(12-30-20)6-4-5-7-17(25)18(26)10-13/h4-7,10,12,14-15,18,26H,8-9,11H2,1-3H3,(H,23,27)/p-1/b6-4-,7-5+,13-10+/t14-,15+,18+,22+,32?/m0/s1 C22H25N2O5S3 -1 Marvin 26.1 7 2026-09-22 +CPD-25386 InChIKey WSEVXNJETBGRQH-PHGFVCAASA-M Marvin 26.1 7 2026-09-22 +CPD-25387 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=O C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-25387 InChI InChI=1S/C20H32O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15-16H,6-8,10,12,14H2,1-5H3/b18-11+,19-13+,20-15+ C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-25387 InChIKey AVHRJMXIKKJVHG-QIRCYJPOSA-N Marvin 26.1 7 2026-09-22 +CPD-25389 SMILE C[C@H](C1C\C(C)=C\CC(=O)\C=C\C=C/c2csc(n2)[C@@H](C)N=C([O-])C[C@@H]1SS)C([O-])=O C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-25389 InChI InChI=1S/C22H28N2O4S3/c1-13-8-9-17(25)7-5-4-6-16-12-30-21(24-16)15(3)23-20(26)11-19(31-29)18(10-13)14(2)22(27)28/h4-8,12,14-15,18-19,29H,9-11H2,1-3H3,(H,23,26)(H,27,28)/p-2/b6-4-,7-5+,13-8+/t14-,15-,18?,19+/m1/s1 C22H26N2O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD-25389 InChIKey MQQYWISTTZEFMZ-BUDGZHEESA-L Marvin 26.1 7 2026-09-22 +CPD-25390 SMILE Nc1cc(O)cc(c1)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O9P 0 Marvin 26.1 7 2026-09-22 +CPD-25390 InChI InChI=1S/C17H19N6O9P/c18-8-1-7(2-9(24)3-8)17(27)32-33(28,29)30-4-10-12(25)13(26)16(31-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-26H,4,18H2,(H,28,29)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 C17H19N6O9P 0 Marvin 26.1 7 2026-09-22 +CPD-25390 InChIKey PVSSNCIXSKLYHQ-XNIJJKJLSA-N Marvin 26.1 7 2026-09-22 +CPD-25391 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(O)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C25H32ClNO6 0 Marvin 26.1 7 2026-09-22 +CPD-25391 InChI InChI=1S/C25H32ClNO6/c1-14-6-5-7-23(33-4)21(30)12-19(28)15(2)9-16(3)20(29)13-24(32)27-18-10-17(8-14)11-22(31)25(18)26/h5-7,9-11,15,19-20,23,28-29,31H,8,12-13H2,1-4H3,(H,27,32)/b7-5+,14-6+,16-9+/t15-,19-,20-,23+/m0/s1 C25H32ClNO6 0 Marvin 26.1 7 2026-09-22 +CPD-25391 InChIKey GJTIYVOPSZQHSS-SKFVYDBLSA-N Marvin 26.1 7 2026-09-22 +CPD-25392 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H](O)CC1=O C26H34ClNO6 0 Marvin 26.1 7 2026-09-22 +CPD-25392 InChI InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6+,15-7+,17-10+/t16-,20-,21-,23+/m0/s1 C26H34ClNO6 0 Marvin 26.1 7 2026-09-22 +CPD-25392 InChIKey FDXIJEQRVYBNHT-NMOHGNPQSA-N Marvin 26.1 7 2026-09-22 +CPD-25393 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](O)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25393 InChI InChI=1S/C27H35ClN2O7/c1-15-7-6-8-23(36-5)27(34)14-22(37-26(33)30-27)17(3)10-16(2)20(31)13-24(32)29-19-11-18(9-15)12-21(35-4)25(19)28/h6-8,10-12,17,20,22-23,31,34H,9,13-14H2,1-5H3,(H,29,32)(H,30,33)/p-1/b8-6+,15-7+,16-10+/t17-,20-,22-,23+,27-/m0/s1 C27H34ClN2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25393 InChIKey LWEZDLMHKGUTCV-BNPWFJPTSA-M Marvin 26.1 7 2026-09-22 +CPD-25394 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)\C(C)=C\[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25394 InChI InChI=1S/C31H41ClN2O8/c1-17(2)29(36)41-23-15-27(35)33-22-13-21(14-24(39-6)28(22)32)11-18(3)9-8-10-26(40-7)31(38)16-25(42-30(37)34-31)20(5)12-19(23)4/h8-10,12-14,17,20,23,25-26,38H,11,15-16H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,18-9+,19-12+/t20-,23-,25-,26+,31-/m0/s1 C31H40ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25394 InChIKey DLTOOYADBZDSAS-OBOKIMRTSA-M Marvin 26.1 7 2026-09-22 +CPD-25395 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25395 InChI InChI=1S/C31H41ClN2O9/c1-16(2)28(36)42-24-14-25(35)33-20-12-19(13-21(39-6)26(20)32)11-17(3)9-8-10-23(40-7)31(38)15-22(41-29(37)34-31)18(4)27-30(24,5)43-27/h8-10,12-13,16,18,22-24,27,38H,11,14-15H2,1-7H3,(H,33,35)(H,34,37)/p-1/b10-8+,17-9+/t18-,22+,23-,24+,27+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25395 InChIKey BOYNDXJJKZMFBK-PRWXLFGZSA-M Marvin 26.1 7 2026-09-22 +CPD-25396 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25396 InChI InChI=1S/C37H51ClN2O14/c1-17(2)34(46)53-26-14-27(42)40(33-31(45)30(44)29(43)24(16-41)51-33)21-12-20(13-22(49-6)28(21)38)11-18(3)9-8-10-25(50-7)37(48)15-23(52-35(47)39-37)19(4)32-36(26,5)54-32/h8-10,12-13,17,19,23-26,29-33,41,43-45,48H,11,14-16H2,1-7H3,(H,39,47)/p-1/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30+,31-,32+,33+,36+,37+/m1/s1 C37H50ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25396 InChIKey ULDWTSQHEYEWRZ-IBBBTBQKSA-M Marvin 26.1 7 2026-09-22 +CPD-25397 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25397 InChI InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/p-1/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25397 InChIKey MQYZCKOGTWYJAZ-SRJPUCLNSA-M Marvin 26.1 7 2026-09-22 +CPD-25398 SMILE CCC(=O)O[C@H]1CC(=O)N(C)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25398 InChI InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)/p-1/b11-9+,17-10+/t18-,22+,23-,24+,28+,30+,31+/m1/s1 C31H40ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25398 InChIKey DGBBXVWXOHSLTG-UMDRASRXSA-M Marvin 26.1 7 2026-09-22 +CPD-25399 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25399 InChI InChI=1S/C33H45ClN2O9/c1-18(2)12-28(38)44-26-16-27(37)36(6)22-14-21(15-23(41-7)29(22)34)13-19(3)10-9-11-25(42-8)33(40)17-24(43-31(39)35-33)20(4)30-32(26,5)45-30/h9-11,14-15,18,20,24-26,30,40H,12-13,16-17H2,1-8H3,(H,35,39)/p-1/b11-9+,19-10+/t20-,24+,25-,26+,30+,32+,33+/m1/s1 C33H44ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25399 InChIKey BGEJBAMYTJMJPW-LTTXGFGHSA-M Marvin 26.1 7 2026-09-22 +CPD-254 SMILE OCc1cnc(O)nc1O C5H6N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-254 InChI InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10) C5H6N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-254 InChIKey JDBGXEHEIRGOBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25400 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25400 InChI InChI=1S/C29H37ClN2O9/c1-15-8-7-9-22(38-6)29(36)14-21(40-27(35)32-29)16(2)26-28(4,41-26)23(39-17(3)33)13-24(34)31-19-11-18(10-15)12-20(37-5)25(19)30/h7-9,11-12,16,21-23,26,36H,10,13-14H2,1-6H3,(H,31,34)(H,32,35)/p-1/b9-7+,15-8+/t16-,21+,22-,23+,26+,28+,29+/m1/s1 C29H36ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25400 InChIKey IDPXHMRTHALESG-MYCRQBNTSA-M Marvin 26.1 7 2026-09-22 +CPD-25401 SMILE CCC(=O)O[C@H]1CC([O-])=[NH+]c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25401 InChI InChI=1S/C30H39ClN2O9/c1-7-25(35)41-23-14-24(34)32-19-12-18(13-20(38-5)26(19)31)11-16(2)9-8-10-22(39-6)30(37)15-21(40-28(36)33-30)17(3)27-29(23,4)42-27/h8-10,12-13,17,21-23,27,37H,7,11,14-15H2,1-6H3,(H,32,34)(H,33,36)/p-1/b10-8+,16-9+/t17-,21+,22-,23+,27+,29+,30+/m1/s1 C30H38ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25401 InChIKey IZWRFNLCEHGRDX-SLZDMNIRSA-M Marvin 26.1 7 2026-09-22 +CPD-25402 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)[NH+]=C([O-])C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25402 InChI InChI=1S/C32H43ClN2O9/c1-17(2)11-27(37)43-25-15-26(36)34-21-13-20(14-22(40-6)28(21)33)12-18(3)9-8-10-24(41-7)32(39)16-23(42-30(38)35-32)19(4)29-31(25,5)44-29/h8-10,13-14,17,19,23-25,29,39H,11-12,15-16H2,1-7H3,(H,34,36)(H,35,38)/p-1/b10-8+,18-9+/t19-,23+,24-,25+,29+,31+,32+/m1/s1 C32H42ClN2O9 -1 Marvin 26.1 7 2026-09-22 +CPD-25402 InChIKey RQUHJYCPMFCPFX-ZYDCHBRHSA-M Marvin 26.1 7 2026-09-22 +CPD-25403 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25403 InChI InChI=1S/C35H47ClN2O14/c1-16-8-7-9-24(48-6)35(46)14-22(51-33(45)37-35)17(2)31-34(4,52-31)25(49-18(3)40)13-26(41)38(20-11-19(10-16)12-21(47-5)27(20)36)32-30(44)29(43)28(42)23(15-39)50-32/h7-9,11-12,17,22-25,28-32,39,42-44,46H,10,13-15H2,1-6H3,(H,37,45)/p-1/b9-7+,16-8+/t17-,22+,23-,24-,25+,28-,29+,30-,31+,32+,34+,35+/m1/s1 C35H46ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25403 InChIKey HWWYASCPLQENSC-UGWVZHJNSA-M Marvin 26.1 7 2026-09-22 +CPD-25404 SMILE CCC(=O)O[C@H]1CC(=O)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc(C\C(C)=C\C=C\[C@@H](OC)[C@@]3(O)C[C@H](OC([O-])=N3)[C@@H](C)[C@@H]3O[C@@]13C)cc(OC)c2Cl C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25404 InChI InChI=1S/C36H49ClN2O14/c1-7-27(42)52-25-14-26(41)39(33-31(45)30(44)29(43)23(16-40)50-33)20-12-19(13-21(48-5)28(20)37)11-17(2)9-8-10-24(49-6)36(47)15-22(51-34(46)38-36)18(3)32-35(25,4)53-32/h8-10,12-13,18,22-25,29-33,40,43-45,47H,7,11,14-16H2,1-6H3,(H,38,46)/p-1/b10-8+,17-9+/t18-,22+,23-,24-,25+,29-,30+,31-,32+,33+,35+,36+/m1/s1 C36H48ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25404 InChIKey BTDUKKIERMMEAH-QMHPZLKXSA-M Marvin 26.1 7 2026-09-22 +CPD-25405 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)CC(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25405 InChI InChI=1S/C38H53ClN2O14/c1-18(2)11-29(44)54-27-15-28(43)41(35-33(47)32(46)31(45)25(17-42)52-35)22-13-21(14-23(50-6)30(22)39)12-19(3)9-8-10-26(51-7)38(49)16-24(53-36(48)40-38)20(4)34-37(27,5)55-34/h8-10,13-14,18,20,24-27,31-35,42,45-47,49H,11-12,15-17H2,1-7H3,(H,40,48)/p-1/b10-8+,19-9+/t20-,24+,25-,26-,27+,31-,32+,33-,34+,35+,37+,38+/m1/s1 C38H52ClN2O14 -1 Marvin 26.1 7 2026-09-22 +CPD-25405 InChIKey WXGVJZGARBVDOE-JOXVHEQGSA-M Marvin 26.1 7 2026-09-22 +CPD-25406 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25406 InChI InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/p-1/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1 C28H36ClN2O8 -1 Marvin 26.1 7 2026-09-22 +CPD-25406 InChIKey QWPXBEHQFHACTK-RZKXNLMUSA-M Marvin 26.1 7 2026-09-22 +CPD-25407 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-22 +CPD-25407 InChI InChI=1S/C34H46ClN3O10/c1-18-11-10-12-26(45-9)34(43)17-25(46-32(42)36-34)19(2)30-33(5,48-30)27(47-31(41)20(3)37(6)21(4)39)16-28(40)38(7)23-14-22(13-18)15-24(44-8)29(23)35/h10-12,14-15,19-20,25-27,30,43H,13,16-17H2,1-9H3,(H,36,42)/p-1/b12-10+,18-11+/t19-,20-,25+,26-,27+,30+,33+,34+/m1/s1 C34H45ClN3O10 -1 Marvin 26.1 7 2026-09-22 +CPD-25407 InChIKey WKPWGQKGSOKKOO-HBDUBZSXSA-M Marvin 26.1 7 2026-09-22 +CPD-25408 SMILE COC(C([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-25408 InChI InChI=1S/C4H6O5/c1-9-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-25408 InChIKey VLDSMCHWNWDAKQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25409 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(=O)CCS)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-22 +CPD-25409 InChI InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)/p-1/b11-9+,19-10+/t20-,21-,25+,26-,27+,31+,34+,35+/m1/s1 C35H47ClN3O10S -1 Marvin 26.1 7 2026-09-22 +CPD-25409 InChIKey ANZJBCHSOXCCRQ-GPQZUGOWSA-M Marvin 26.1 7 2026-09-22 +CPD-25410 SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N([C@H]2O[C@H](CO)[C@@H](OC([O-])=N)[C@H](O)[C@H]2O)C(=O)C[C@H](OC(=O)C(C)C)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)N=C([O-])O2 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-22 +CPD-25410 InChI InChI=1S/C38H52ClN3O15/c1-17(2)34(47)55-26-14-27(44)42(33-30(46)29(45)31(56-35(40)48)24(16-43)53-33)21-12-20(13-22(51-6)28(21)39)11-18(3)9-8-10-25(52-7)38(50)15-23(54-36(49)41-38)19(4)32-37(26,5)57-32/h8-10,12-13,17,19,23-26,29-33,43,45-46,50H,11,14-16H2,1-7H3,(H2,40,48)(H,41,49)/p-2/b10-8+,18-9+/t19-,23+,24-,25-,26+,29-,30-,31-,32+,33+,37+,38+/m1/s1 C38H50ClN3O15 -2 Marvin 26.1 7 2026-09-22 +CPD-25410 InChIKey PULZTTSKUYCAPJ-YRYPNCGZSA-L Marvin 26.1 7 2026-09-22 +CPD-25411 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)c(Cl)cc21)N=C4[O-] C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25411 InChI InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23Cl2N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25411 InChIKey GZGGCZADGIBRHT-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25412 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1ccc(Br)cc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25412 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25412 InChIKey NPJZWUULBVDKRA-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25413 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccc(Cl)cc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25413 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25413 InChIKey OLTNNHBFPVARTE-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25414 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1cc(Cl)ccc21)N=C4[O-] C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25414 InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25414 InChIKey DXPVAKSJZFQGSS-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25415 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(Cc2c1[nH]c1ccccc21)N=C4[O-] C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25415 InChI InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25415 InChIKey LBTZXCFDJFHPMI-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25416 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)c(Cl)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25416 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25416 InChIKey HGDDRCCRXJDDLU-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25417 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Cl)c(Br)cc21)N=C4[O-] C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25417 InChI InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 C21H23BrClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25417 InChIKey VLIVGPAAISBPTR-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-25418 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(CC2=C1Nc1cc(Br)ccc21)N=C4[O-] C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25418 InChI InChI=1S/C21H24BrN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1 C21H24BrN3O 0 Marvin 26.1 7 2026-09-22 +CPD-25418 InChIKey LMABZAWQQDGLLN-DQLDELGASA-N Marvin 26.1 7 2026-09-22 +CPD-2542 SMILE OC1OC(=CC(=C1)C([O-])=O)C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-2542 InChI InChI=1S/C7H6O6/c8-5-2-3(6(9)10)1-4(13-5)7(11)12/h1-2,5,8H,(H,9,10)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-2542 InChIKey MLOJGZHQNWCBAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25420 SMILE CC1(C)[C@@H]2C[C@]34CCC[NH+]3C[C@@]2(C[C@@]11C(=O)Nc2cc(Cl)c(Cl)cc12)N=C4[O-] C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-25420 InChI InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1 C21H23Cl2N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-25420 InChIKey GOAWOFRXKDBTDF-PSMQTCRGSA-N Marvin 26.1 7 2026-09-22 +CPD-25421 SMILE [O-]C1=NC(Cc2c[nH]c3ccccc23)=C[NH+]2CCC[C@@H]12 C16H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25421 InChI InChI=1S/C16H17N3O/c20-16-15-6-3-7-19(15)10-12(18-16)8-11-9-17-14-5-2-1-4-13(11)14/h1-2,4-5,9-10,15,17H,3,6-8H2,(H,18,20)/t15-/m0/s1 C16H17N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25421 InChIKey FJRBFGWVEWZBJD-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +CPD-25423 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(O)=C2CCCN2C1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25423 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,23,25H,1,7,10-13H2,2-3H3 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25423 InChIKey IBZVLSUKARHHFO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25424 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=C[NH+]2CCC[C@H]2C([O-])=N1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25424 InChI InChI=1S/C21H25N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,18,23H,1,7,10-12H2,2-3H3,(H,22,25)/t18-/m0/s1 C21H25N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25424 InChIKey ILMMVPUJKFMUIW-SFHVURJKSA-N Marvin 26.1 7 2026-09-22 +CPD-25425 SMILE CC(C)(C=C)c1[nH]c2ccccc2c1CC1=NC(=O)C2=[N](CCC2)=C1 C21H23N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25425 InChI InChI=1S/C21H23N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-6,8-9,13,23H,1,7,10-12H2,2-3H3 C21H23N3O 0 Marvin 26.1 7 2026-09-22 +CPD-25425 InChIKey LRBCTERRSZUZIM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25427 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@@]5(CC14CN2CC[C@@]3(C)O)C([O-])=[NH+]c1c5ccc2OC(C)(C)C=COc12 C28H35N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-25427 InChI InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26?,27+,28?/m0/s1 C28H35N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-25427 InChIKey UVZZDDLIOJPDKX-HCQYQZJFSA-N Marvin 26.1 7 2026-09-22 +CPD-25428 SMILE CN1C(=O)[C@@]23CCCCN2C[C@@]11C[C@@]2(C([O-])=[NH+]c4c2ccc2OC(C)(C)C=COc42)C(C)(C)C1C3 C28H35N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-25428 InChI InChI=1S/C28H35N3O4/c1-24(2)11-13-34-21-18(35-24)9-8-17-20(21)29-22(32)28(17)15-27-16-31-12-7-6-10-26(31,23(33)30(27)5)14-19(27)25(28,3)4/h8-9,11,13,19H,6-7,10,12,14-16H2,1-5H3,(H,29,32)/t19?,26-,27+,28+/m0/s1 C28H35N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-25428 InChIKey KYKUTNUWXQVSSU-JRSJUERASA-N Marvin 26.1 7 2026-09-22 +CPD-25429 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=COc21)N=C4[O-] C27H33N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-25429 InChI InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25+,26-,27+/m0/s1 C27H33N3O4 0 Marvin 26.1 7 2026-09-22 +CPD-25429 InChIKey SGIZPBSMKAKPSO-QKHVDVHYSA-N Marvin 26.1 7 2026-09-22 +CPD-25430 SMILE C[C@@H]1CC[NH+]2C[C@@]34C[C@@]5(CC(=O)N(C)C5=O)C(C)(C)[C@H]3C[C@@]12C(=O)N4C C20H30N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-25430 InChI InChI=1S/C20H29N3O3/c1-12-6-7-23-11-19-10-18(9-14(24)21(4)15(18)25)17(2,3)13(19)8-20(12,23)16(26)22(19)5/h12-13H,6-11H2,1-5H3/p+1/t12-,13-,18-,19+,20+/m1/s1 C20H30N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-25430 InChIKey RTNMRJRMTGSUAE-DWPFRNKMSA-O Marvin 26.1 7 2026-09-22 +CPD-25431 SMILE CN1C(=O)C[C@]2(C[C@@]34C[NH+]5CCC[C@]5(C[C@H]3C2(C)C)C(=O)N4C)C1=O C19H28N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-25431 InChI InChI=1S/C19H27N3O3/c1-16(2)12-8-18-6-5-7-22(18)11-19(12,21(4)15(18)25)10-17(16)9-13(23)20(3)14(17)24/h12H,5-11H2,1-4H3/p+1/t12-,17-,18-,19+/m0/s1 C19H28N3O3 1 Marvin 26.1 7 2026-09-22 +CPD-25431 InChIKey OIZZXOCTAZZJQV-OZOSWLFCSA-O Marvin 26.1 7 2026-09-22 +CPD-25432 SMILE C[C@H]1CC[NH+]2C[C@]34C[C@]5(CC([O-])=NC5=O)C(C)(C)[C@@H]3C[C@]12C(=O)N4C C19H27N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25432 InChI InChI=1S/C19H27N3O3/c1-11-5-6-22-10-18-9-17(8-13(23)20-14(17)24)16(2,3)12(18)7-19(11,22)15(25)21(18)4/h11-12H,5-10H2,1-4H3,(H,20,23,24)/t11-,12-,17-,18+,19+/m0/s1 C19H27N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25432 InChIKey LXDQBSJJUVATBH-IAEISPRFSA-N Marvin 26.1 7 2026-09-22 +CPD-25433 SMILE C[C@H]1CCC[C@@]23CC4C(C)(C)[C@]5(C[C@]4(C[NH+]12)N=C3[O-])C([O-])=[NH+]c1c5cccc1CC=C(C)C C28H37N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-25433 InChI InChI=1S/C28H37N3O2/c1-17(2)11-12-19-9-6-10-20-22(19)29-24(33)28(20)15-26-16-31-18(3)8-7-13-27(31,23(32)30-26)14-21(26)25(28,4)5/h6,9-11,18,21H,7-8,12-16H2,1-5H3,(H,29,33)(H,30,32)/t18-,21?,26+,27-,28-/m0/s1 C28H37N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-25433 InChIKey OFVLVORZFFTHHV-OJLVKCQKSA-N Marvin 26.1 7 2026-09-22 +CPD-25434 SMILE CC1(C)[C@H]2C[C@]34CCCN3C(=O)[C@@]2(C[C@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C26H28N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25434 InChI InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/p-1/t17-,24+,25+,26+/m1/s1 C26H28N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25434 InChIKey RNWRZMCJFWSZOX-XRNKBYASSA-M Marvin 26.1 7 2026-09-22 +CPD-25435 SMILE CN1C(=O)C23C[C@H]4C(C)(C)[C@]5(CNc6c5ccc5OC(C)(C)C=COc65)CC14C[NH+]2CC[C@@]3(C)O C28H38N3O4 1 Marvin 26.1 7 2026-09-22 +CPD-25435 InChI InChI=1S/C28H37N3O4/c1-23(2)10-12-34-21-18(35-23)8-7-17-20(21)29-15-26(17)14-27-16-31-11-9-25(5,33)28(31,22(32)30(27)6)13-19(27)24(26,3)4/h7-8,10,12,19,29,33H,9,11,13-16H2,1-6H3/p+1/t19-,25+,26-,27?,28?/m0/s1 C28H38N3O4 1 Marvin 26.1 7 2026-09-22 +CPD-25435 InChIKey DYVLXWPZFQQUIU-BUWOMYMCSA-O Marvin 26.1 7 2026-09-22 +CPD-25436 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C27H33N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25436 InChI InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 C27H33N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-25436 InChIKey MEDWEEBWLKOHES-DWJNZRAMSA-N Marvin 26.1 7 2026-09-22 +CPD-25438 SMILE [Fe+3].C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38FeN5O11 2 Marvin 26.1 7 2026-09-22 +CPD-25438 InChI InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-1/t18-,19+,26+,27-;/m0./s1 C35H38FeN5O11 2 Marvin 26.1 7 2026-09-22 +CPD-25438 InChIKey XCZXQZJLNMPXIV-VBIAIPROSA-M Marvin 26.1 7 2026-09-22 +CPD-25439 SMILE CC([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-22 +CPD-25439 InChI InChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3/p+1 C8H12N 1 Marvin 26.1 7 2026-09-22 +CPD-25439 InChIKey RQEUFEKYXDPUSK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25440 SMILE CC(=O)c1c(F)c(F)c(F)c(F)c1F C8H3F5O 0 Marvin 26.1 7 2026-09-22 +CPD-25440 InChI InChI=1S/C8H3F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h1H3 C8H3F5O 0 Marvin 26.1 7 2026-09-22 +CPD-25440 InChIKey FBGHCYZBCMDEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25441 SMILE C[C@H](O)c1c(F)c(F)c(F)c(F)c1F C8H5F5O 0 Marvin 26.1 7 2026-09-22 +CPD-25441 InChI InChI=1S/C8H5F5O/c1-2(14)3-4(9)6(11)8(13)7(12)5(3)10/h2,14H,1H3/t2-/m0/s1 C8H5F5O 0 Marvin 26.1 7 2026-09-22 +CPD-25441 InChIKey WYUNHWKTLDBPLE-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD-25443 SMILE OC1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-25443 InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-6,8-11H/t2-,3-,4+,5-,6?/m1/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-25443 InChIKey LABWFKZNXLWHGQ-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +CPD-25444 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)CCCC[C@H]3CCSS3)[C@@H]2O)[n+]2cccc(c2)C([O-])=N)[C@@H](O)[C@H]1O C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25444 InChI InChI=1S/C29H39N7O15P2S2/c30-25-20-27(33-13-32-25)36(14-34-20)28-23(40)21(38)17(48-28)11-46-52(42,43)51-53(44,45)47-12-18-22(39)24(29(49-18)35-8-3-4-15(10-35)26(31)41)50-19(37)6-2-1-5-16-7-9-54-55-16/h3-4,8,10,13-14,16-18,21-24,28-29,38-40H,1-2,5-7,9,11-12H2,(H5-,30,31,32,33,41,42,43,44,45)/p-1/t16-,17+,18+,21+,22+,23+,24+,28+,29+/m0/s1 C29H38N7O15P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-25444 InChIKey QPJDUJITYPACRF-LETNITOQSA-M Marvin 26.1 7 2026-09-22 +CPD-25445 SMILE OC1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25445 InChI InChI=1S/C6H12O8S/c7-3-2(1-15(11,12)13)14-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/p-1/t2-,3-,4+,5+,6?/m1/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25445 InChIKey QFBWOLBPVQLZEH-QTVWNMPRSA-M Marvin 26.1 7 2026-09-22 +CPD-25446 SMILE O[C@H](CS([O-])(=O)=O)[C@@H](O)C=O C4H7O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25446 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h1,3-4,6-7H,2H2,(H,8,9,10)/p-1/t3-,4+/m0/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25446 InChIKey PJVQIWBXSIOYLU-IUYQGCFVSA-M Marvin 26.1 7 2026-09-22 +CPD-25447 SMILE OCC(=O)[C@H](O)CS([O-])(=O)=O C4H7O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25447 InChI InChI=1S/C4H8O6S/c5-1-3(6)4(7)2-11(8,9)10/h4-5,7H,1-2H2,(H,8,9,10)/p-1/t4-/m1/s1 C4H7O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25447 InChIKey IBQFBVHKUPRSDO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-25448 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCCC([O-])=O C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25448 InChI InChI=1S/C27H44N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h13-15,20-22,26,39-40H,3-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/t15-,20-,21-,22+,26-/m1/s1 C27H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25448 InChIKey SPNAEHGLBRRCGL-BIEWRJSYSA-H Marvin 26.1 7 2026-09-22 +CPD-25450 SMILE CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC C22H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-25450 InChI InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3 C22H42O4 0 Marvin 26.1 7 2026-09-22 +CPD-25450 InChIKey SAOKZLXYCUGLFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25451 SMILE CCCCCCCC\C=C/CCCCCCCCO C18H36O 0 Marvin 26.1 7 2026-09-22 +CPD-25451 InChI InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9- C18H36O 0 Marvin 26.1 7 2026-09-22 +CPD-25451 InChIKey ALSTYHKOOCGGFT-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +CPD-25452 SMILE CSCC[C@H]([NH2+][C@H](C)C([O-])=O)C([O-])=O C8H14NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-25452 InChI InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/p-1/t5-,6+/m1/s1 C8H14NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-25452 InChIKey FBAHJDMPCMAQDG-RITPCOANSA-M Marvin 26.1 7 2026-09-22 +CPD-25453 SMILE C[C@@H]([NH2+][C@@H](CC1CCCCC1)C([O-])=O)C([O-])=O C12H20NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25453 InChI InChI=1S/C12H21NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h8-10,13H,2-7H2,1H3,(H,14,15)(H,16,17)/p-1/t8-,10+/m1/s1 C12H20NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25453 InChIKey PTCATLFBPLNPAH-SCZZXKLOSA-M Marvin 26.1 7 2026-09-22 +CPD-25455 SMILE C[C@H]([NH3+])CCC([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25455 InChI InChI=1S/C5H11NO2/c1-4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25455 InChIKey ABSTXSZPGHDTAF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-25458 SMILE CCCC(C)[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-22 +CPD-25458 InChI InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-22 +CPD-25458 InChIKey IGEIPFLJVCPEKU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25459 SMILE CC1CCCCC1=O C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25459 InChI InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25459 InChIKey LFSAPCRASZRSKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25460 SMILE CC1CCC(=O)CC1 C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25460 InChI InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3 C7H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25460 InChIKey VGVHNLRUAMRIEW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25461 SMILE CC1CCCC1=O C6H10O 0 Marvin 26.1 7 2026-09-22 +CPD-25461 InChI InChI=1S/C6H10O/c1-5-3-2-4-6(5)7/h5H,2-4H2,1H3 C6H10O 0 Marvin 26.1 7 2026-09-22 +CPD-25461 InChIKey ZIXLDMFVRPABBX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25462 SMILE CCC(C)C(C)=O C6H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25462 InChI InChI=1S/C6H12O/c1-4-5(2)6(3)7/h5H,4H2,1-3H3 C6H12O 0 Marvin 26.1 7 2026-09-22 +CPD-25462 InChIKey UIHCLUNTQKBZGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25463 SMILE CC(=O)CCO C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-25463 InChI InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-25463 InChIKey LVSQXDHWDCMMRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25464 SMILE CC[C@H](C)[C@@H]1N=C([O-])CN=C([O-])[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H]([NH+]=C([O-])CN=C1[O-])C([O-])=[NH+][C@@H](CC([O-])=N)C(=O)N1C[C@H](O)C[C@H]1C([O-])=N[C@@H]([C@@H](C)[C@@H](O)CO)C([O-])=N2 C39H48N10O14S -6 Marvin 26.1 7 2026-09-22 +CPD-25464 InChI InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/p-6/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64+/m0/s1 C39H48N10O14S -6 Marvin 26.1 7 2026-09-22 +CPD-25464 InChIKey CIORWBWIBBPXCG-SXZCQOKQSA-H Marvin 26.1 7 2026-09-22 +CPD-25465 SMILE C[C@H](O)[C@H]1N=C([O-])[C@H](C)N=C([O-])[C@H](CC(C)(O)CO)N=C([O-])[C@@H]2Cc3c(SC[C@H]([NH+]=C1[O-])C(=O)N1C[C@@H](O)C[C@H]1C([O-])=N[C@@H](C)C([O-])=N2)[nH]c1ccccc31 C35H43N8O11S -5 Marvin 26.1 7 2026-09-22 +CPD-25465 InChI InChI=1S/C35H48N8O11S/c1-15-27(47)38-22-10-20-19-7-5-6-8-21(19)41-33(20)55-13-24(34(53)43-12-18(46)9-25(43)31(51)37-15)40-32(52)26(17(3)45)42-28(48)16(2)36-30(50)23(39-29(22)49)11-35(4,54)14-44/h5-8,15-18,22-26,41,44-46,54H,9-14H2,1-4H3,(H,36,50)(H,37,51)(H,38,47)(H,39,49)(H,40,52)(H,42,48)/p-5/t15-,16-,17-,18-,22-,23-,24-,25-,26+,35+/m0/s1 C35H43N8O11S -5 Marvin 26.1 7 2026-09-22 +CPD-25465 InChIKey KPKZJLCSROULON-QKGLWVMZSA-I Marvin 26.1 7 2026-09-22 +CPD-25466 SMILE COC(=O)CC(N=C([O-])C(N=C([O-])C(NC1=NCC(=O)N2CCC(C)C2C([O-])=NC(C(C)C)C([O-])=[NH+]C1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1 C42H59N8O7S -3 Marvin 26.1 7 2026-09-22 +CPD-25466 InChI InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/p-3 C42H59N8O7S -3 Marvin 26.1 7 2026-09-22 +CPD-25466 InChIKey KSIZLOPUXFSFNR-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-25467 SMILE C[C@H](SC[C@H]([NH3+])C([O-])=O)[C@H]([NH3+])C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-25467 InChI InChI=1S/C7H14N2O4S/c1-3(5(9)7(12)13)14-2-4(8)6(10)11/h3-5H,2,8-9H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD-25467 InChIKey NSGOABPZARPCFM-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +CPD-25468 SMILE CC[C@H](C)[C@H](N=C(O)c1nc(oc1C)-c1nc(oc1C)-c1csc(n1)-c1nc(oc1C)-c1csc(n1)[C@H](CCCNC(N)=[NH2+])N(C)C)C([O-])=N[C@@H]([C@@H](C)CC)c1nc(co1)-c1nc(co1)-c1nc(co1)-c1nc(co1)C1=N[C@@H]([C@@H](C)O1)C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-22 +CPD-25468 InChI InChI=1S/C63H69N17O13S2/c1-11-28(3)43(74-51(83)46-31(6)93-59(77-46)47-32(7)91-56(78-47)41-27-95-61(73-41)48-33(8)92-57(79-48)40-26-94-60(72-40)42(80(9)10)19-16-20-66-63(64)65)49(81)75-44(29(4)12-2)58-71-38(24-89-58)54-69-36(22-87-54)52-68-37(23-86-52)53-70-39(25-88-53)55-76-45(30(5)90-55)50(82)67-35(62(84)85)21-34-17-14-13-15-18-34/h13-15,17-18,22-30,35,42-45H,11-12,16,19-21H2,1-10H3,(H,67,82)(H,74,83)(H,75,81)(H,84,85)(H4,64,65,66)/p-2/t28-,29-,30+,35-,42-,43-,44-,45-/m0/s1 C63H67N17O13S2 -2 Marvin 26.1 7 2026-09-22 +CPD-25468 InChIKey SKALCVOFYPVXLA-UCYFTIMGSA-L Marvin 26.1 7 2026-09-22 +CPD-25469 SMILE [NH3+][C@@H](SCC([O-])=O)C([O-])=O C4H6NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-25469 InChI InChI=1S/C4H7NO4S/c5-3(4(8)9)10-1-2(6)7/h3H,1,5H2,(H,6,7)(H,8,9)/p-1/t3-/m0/s1 C4H6NO4S -1 Marvin 26.1 7 2026-09-22 +CPD-25469 InChIKey FDUUQONQQWJTKJ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD-25473 SMILE CCCCC[C@H](O)\C=C\C=C/C\C=C/C=C/C(=O)CCCC([O-])=O C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25473 InChI InChI=1S/C20H30O4/c1-2-3-9-13-18(21)14-10-7-5-4-6-8-11-15-19(22)16-12-17-20(23)24/h5-8,10-11,14-15,18,21H,2-4,9,12-13,16-17H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-10+,15-11+/t18-/m0/s1 C20H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25473 InChIKey RIUDRKHGFDAKPO-WWWYWCMOSA-M Marvin 26.1 7 2026-09-22 +CPD-25474 SMILE CC[C@H](C)[C@@H]1N=C([O-])[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H65N5O8S -2 Marvin 26.1 7 2026-09-22 +CPD-25474 InChI InChI=1S/C44H67N5O8S/c1-12-26(3)37-42(54)49-19-13-14-34(49)43(55)57-36(44(7,8)9)21-25(2)20-35(50)28(5)40-45-31(24-58-40)22-27(4)38(51)46-33(23-30-15-17-32(56-11)18-16-30)41(53)48(10)29(6)39(52)47-37/h15-18,22,25-26,28-29,31,33-37,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)(H,47,52)/p-2/b27-22+/t25-,26-,28-,29-,31-,33-,34-,35-,36-,37-/m0/s1 C44H65N5O8S -2 Marvin 26.1 7 2026-09-22 +CPD-25474 InChIKey ZSYPDXOLYNZQGO-RNTANXHRSA-L Marvin 26.1 7 2026-09-22 +CPD-25475 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)C C44H66N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25475 InChI InChI=1S/C44H67N5O8S/c1-12-27(5)38-43(54)49-19-13-14-35(49)44(55)57-37(25(2)3)21-26(4)20-36(50)29(7)40-45-32(24-58-40)22-28(6)39(51)46-34(23-31-15-17-33(56-11)18-16-31)42(53)47(9)30(8)41(52)48(38)10/h15-18,22,25-27,29-30,32,34-38,50H,12-14,19-21,23-24H2,1-11H3,(H,46,51)/p-1/b28-22+/t26-,27-,29-,30-,32-,34-,35-,36-,37-,38-/m0/s1 C44H66N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25475 InChIKey OIRVOJCFIYCVDL-ADWUXKIFSA-M Marvin 26.1 7 2026-09-22 +CPD-25476 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)[C@@H](C)CC(C)(C)C C48H74N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25476 InChI InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/p-1/b30-24+/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1 C48H74N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25476 InChIKey OFUDGDJEKOUEKG-MBNNSLKJSA-M Marvin 26.1 7 2026-09-22 +CPD-25477 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@@H]2CSC(\C=C/C[C@H](C)C[C@H](OC(=O)[C@@H]3CCCN3C1=O)C(C)(C)C)=N2 C43H64N5O7S -1 Marvin 26.1 7 2026-09-22 +CPD-25477 InChI InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/p-1/b16-12-/t27-,28-,29-,31+,33-,34-,35-,38-/m0/s1 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InChI=1S/C32H47N3O9S/c1-2-3-4-5-11-14-17-26(36)27(18-15-12-9-7-6-8-10-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3-4,6-7,9-15,18,24-27,36H,2,5,8,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-22 +CPD-25481 InChIKey NWYKIASJHFGEAN-CPMAONNBSA-J Marvin 26.1 7 2026-09-22 +CPD-25482 SMILE CC\C=C/C[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25482 InChI InChI=1S/C22H30O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10-15,18,20-21H,2,4,9,16-17,19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t20-,21-/m0/s1 C22H29O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25482 InChIKey XLYRHVKBJYDBOS-JTFGAIIUSA-M Marvin 26.1 7 2026-09-22 +CPD-25483 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C32H43N3O9S -4 Marvin 26.1 7 2026-09-22 +CPD-25483 InChI InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/p-4/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1 C32H43N3O9S -4 Marvin 26.1 7 2026-09-22 +CPD-25483 InChIKey RYALZZFZNGJXAF-BQBCQESNSA-J Marvin 26.1 7 2026-09-22 +CPD-25484 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)[C@@H](O)CCCC([O-])=O C28H41N2O8S -3 Marvin 26.1 7 2026-09-22 +CPD-25484 InChI InChI=1S/C28H44N2O8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24(23(31)15-14-17-26(33)34)39-20-22(28(37)38)30-25(32)19-18-21(29)27(35)36/h6-7,9-13,16,21-24,31H,2-5,8,14-15,17-20,29H2,1H3,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/p-3/b7-6-,10-9-,12-11+,16-13+/t21-,22-,23-,24+/m0/s1 C28H41N2O8S -3 Marvin 26.1 7 2026-09-22 +CPD-25484 InChIKey PYSODLWHFWCFLV-VJBFNVCUSA-K Marvin 26.1 7 2026-09-22 +CPD-25486 SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C=C/[C@H](C\C=C/CCC([O-])=O)OO C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25486 InChI InChI=1S/C22H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(26-25)19-16-14-17-20-22(23)24/h3-4,6-7,9-10,12-16,18,21,25H,2,5,8,11,17,19-20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,10-9-,13-12-,16-14-,18-15+/t21-/m1/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25486 InChIKey IYPGULUSNSBANC-VPNHEHDPSA-M Marvin 26.1 7 2026-09-22 +CPD-25487 SMILE CC\C=C/C\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25487 InChI InChI=1S/C22H32O4/c1-2-3-4-5-12-15-18-21(26-25)19-16-13-10-8-6-7-9-11-14-17-20-22(23)24/h3-4,6-7,10-16,19,21,25H,2,5,8-9,17-18,20H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25487 InChIKey OAGAUECBCOAGOL-OUKOMXQNSA-M Marvin 26.1 7 2026-09-22 +CPD-25489 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C27H38N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-25489 InChI InChI=1S/C27H40N2O6S/c1-2-3-14-17-23(30)24(36-21-22(28)27(35)29-20-26(33)34)18-15-12-10-8-6-4-5-7-9-11-13-16-19-25(31)32/h3,5-8,10-15,18,22-24,30H,2,4,9,16-17,19-21,28H2,1H3,(H,29,35)(H,31,32)(H,33,34)/p-2/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t22-,23-,24+/m0/s1 C27H38N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-25489 InChIKey WUKLNYKELYBPSU-WRSKGJTLSA-L Marvin 26.1 7 2026-09-22 +CPD-25490 SMILE CC\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-22 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CC\C=C/C\C=C/C[C@H](O)[C@H](SC[C@H]([NH3+])C([O-])=O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C25H36NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-25492 InChI InChI=1S/C25H37NO5S/c1-2-3-4-5-11-14-17-22(27)23(32-20-21(26)25(30)31)18-15-12-9-7-6-8-10-13-16-19-24(28)29/h3-4,6-7,9-15,18,21-23,27H,2,5,8,16-17,19-20,26H2,1H3,(H,28,29)(H,30,31)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t21-,22-,23+/m0/s1 C25H36NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-25492 InChIKey GIIVKOKEBBFSDI-AIYHDIOKSA-M Marvin 26.1 7 2026-09-22 +CPD-25493 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C32H43N3O10S -4 Marvin 26.1 7 2026-09-22 +CPD-25493 InChI InChI=1S/C32H47N3O10S/c1-2-3-9-14-23(36)15-10-6-4-5-7-12-17-27(26(37)16-11-8-13-18-29(39)40)46-22-25(31(43)34-21-30(41)42)35-28(38)20-19-24(33)32(44)45/h3-12,15,17,23-27,36-37H,2,13-14,16,18-22,33H2,1H3,(H,34,43)(H,35,38)(H,39,40)(H,41,42)(H,44,45)/p-4/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t23-,24-,25-,26-,27+/m0/s1 C32H43N3O10S -4 Marvin 26.1 7 2026-09-22 +CPD-25493 InChIKey ISXZTIZZJJNZGD-OWUNPOTOSA-J Marvin 26.1 7 2026-09-22 +CPD-25494 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=NCC([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C27H38N2O7S -2 Marvin 26.1 7 2026-09-22 +CPD-25494 InChI InChI=1S/C27H40N2O7S/c1-2-3-9-14-21(30)15-10-6-4-5-7-12-17-24(23(31)16-11-8-13-18-25(32)33)37-20-22(28)27(36)29-19-26(34)35/h3-12,15,17,21-24,30-31H,2,13-14,16,18-20,28H2,1H3,(H,29,36)(H,32,33)(H,34,35)/p-2/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t21-,22-,23-,24+/m0/s1 C27H38N2O7S -2 Marvin 26.1 7 2026-09-22 +CPD-25494 InChIKey RJHKUGKYEOVVKD-ODERTVPDSA-L Marvin 26.1 7 2026-09-22 +CPD-25495 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H](SC[C@H]([NH3+])C([O-])=O)[C@@H](O)C\C=C/CCC([O-])=O C25H36NO6S -1 Marvin 26.1 7 2026-09-22 +CPD-25495 InChI InChI=1S/C25H37NO6S/c1-2-3-9-14-20(27)15-10-6-4-5-7-12-17-23(33-19-21(26)25(31)32)22(28)16-11-8-13-18-24(29)30/h3-12,15,17,20-23,27-28H,2,13-14,16,18-19,26H2,1H3,(H,29,30)(H,31,32)/p-1/b6-4-,7-5+,9-3-,11-8-,15-10+,17-12+/t20-,21-,22-,23+/m0/s1 C25H36NO6S -1 Marvin 26.1 7 2026-09-22 +CPD-25495 InChIKey XNFVDGDQGGSJGD-MSOKZUNSSA-M Marvin 26.1 7 2026-09-22 +CPD-25496 SMILE CC\C=C/C\C=C/C[C@H](O)[C@@H](O)\C=C\C=C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25496 InChI InChI=1S/C22H32O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9-15,18,20-21,23-24H,2,5,8,16-17,19H2,1H3,(H,25,26)/p-1/b4-3-,7-6-,12-9+,13-10-,14-11-,18-15+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25496 InChIKey ALWYOLKNLLFCAY-WGHUZSCTSA-M Marvin 26.1 7 2026-09-22 +CPD-25497 SMILE OCC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25497 InChI InChI=1S/C22H32O5/c23-19-13-7-11-17-21(25)16-10-6-5-9-15-20(24)14-8-3-1-2-4-12-18-22(26)27/h2-11,15-16,20-21,23-25H,1,12-14,17-19H2,(H,26,27)/p-1/b4-2-,6-5+,8-3-,11-7-,15-9+,16-10-/t20-,21-/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25497 InChIKey RXZULUQRGUAOLG-OCDBVANQSA-M Marvin 26.1 7 2026-09-22 +CPD-25499 SMILE CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@@H](O)C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25499 InChI InChI=1S/C22H32O4/c1-2-3-10-15-20(23)17-12-8-9-13-18-21(24)16-11-6-4-5-7-14-19-22(25)26/h3,5-13,17-18,20-21,23-24H,2,4,14-16,19H2,1H3,(H,25,26)/p-1/b7-5-,9-8+,10-3-,11-6-,17-12-,18-13+/t20-,21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25499 InChIKey CRDZYJSQHCXHEG-ZVWIYTGYSA-M Marvin 26.1 7 2026-09-22 +CPD-255 SMILE C[C@H](O)C(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-255 InChI InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3/t3-/m0/s1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-255 InChIKey ROWKJAVDOGWPAT-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-25501 SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC([O-])=O C18H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25501 InChI InChI=1S/C18H32O4/c1-2-3-7-10-15(19)13-14-17-16(22-17)11-8-5-4-6-9-12-18(20)21/h13-17,19H,2-12H2,1H3,(H,20,21)/p-1/b14-13+/t15-,16-,17+/m1/s1 C18H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25501 InChIKey BWLQUNFALXKBSJ-ZVWIDNOQSA-M Marvin 26.1 7 2026-09-22 +CPD-25502 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C=C/[C@@H](O)\C=C/CCCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25502 InChI InChI=1S/C22H32O5/c1-2-3-10-17-21(27-26)18-13-8-6-4-5-7-11-15-20(23)16-12-9-14-19-22(24)25/h3,5-8,10-13,15-16,18,20-21,23,26H,2,4,9,14,17,19H2,1H3,(H,24,25)/p-1/b7-5-,8-6-,10-3-,15-11+,16-12-,18-13+/t20-,21+/m1/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25502 InChIKey VRJXHBLWNTXNRR-YZSZOWCOSA-M Marvin 26.1 7 2026-09-22 +CPD-25503 SMILE 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InChI=1S/C23H35NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,19-22H,1,6,8,11,14-17H2,2-4H3/b9-7+,13-10-,18-12-/t19-,20+,21-,22+/m0/s1 C23H35NOS 0 Marvin 26.1 7 2026-09-22 +CPD-25505 InChIKey LUEYTMPPCOCKBX-GMZZFSLLSA-N Marvin 26.1 7 2026-09-22 +CPD-25506 SMILE CCC(=O)C[C@H](CC\C=C\C=C\CC\C=C/[C@@H]1CSC(=N1)[C@@H]1C[C@@H]1C)OC C23H35NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-25506 InChI InChI=1S/C23H35NO2S/c1-4-20(25)16-21(26-3)14-12-10-8-6-5-7-9-11-13-19-17-27-23(24-19)22-15-18(22)2/h5-6,8,10-11,13,18-19,21-22H,4,7,9,12,14-17H2,1-3H3/b6-5+,10-8+,13-11-/t18-,19+,21-,22+/m0/s1 C23H35NO2S 0 Marvin 26.1 7 2026-09-22 +CPD-25506 InChIKey AVQWMIOFPQCRNF-KZRPKRKKSA-N Marvin 26.1 7 2026-09-22 +CPD-25507 SMILE CO[C@@H](CC\C(C)=C\C=C\CC\C=C/c1csc(n1)[C@@H]1C[C@@H]1C)CC=C C23H33NOS 0 Marvin 26.1 7 2026-09-22 +CPD-25507 InChI InChI=1S/C23H33NOS/c1-5-11-21(25-4)15-14-18(2)12-9-7-6-8-10-13-20-17-26-23(24-20)22-16-19(22)3/h5,7,9-10,12-13,17,19,21-22H,1,6,8,11,14-16H2,2-4H3/b9-7+,13-10-,18-12+/t19-,21+,22+/m0/s1 C23H33NOS 0 Marvin 26.1 7 2026-09-22 +CPD-25507 InChIKey ZZKINJGJVILFOW-QVLCYIIKSA-N Marvin 26.1 7 2026-09-22 +CPD-25508 SMILE [O-]C(=O)[C@@H]1CC(=O)CN1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25508 InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/p-1/t4-/m0/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25508 InChIKey HFXAFXVXPMUQCQ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +CPD-25509 SMILE C[C@H]1[C@H](CCCC(C)(Cl)Cl)OC(=O)c2csc(n2)[C@@H](OC(C)=O)C(C)(C)OC(=O)c2csc(n2)[C@@H](OC1=O)C(C)(C)O C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-22 +CPD-25509 InChI InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1 C27H34Cl2N2O9S2 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C45H71N5O8S/c1-13-28(3)38-41(55)50-22-14-15-34(50)42(56)58-36(44(5,6)7)24-27(2)23-35(51)45(8,9)43-46-31(26-59-43)18-21-37(52)47-33(25-30-16-19-32(57-12)20-17-30)40(54)48(10)29(4)39(53)49(38)11/h16-17,19-20,27-29,31,33-36,38,51H,13-15,18,21-26H2,1-12H3,(H,47,52)/p-1/t27-,28-,29-,31+,33-,34-,35-,36-,38-/m0/s1 C45H70N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25514 InChIKey HTKROCJPURXVPK-IAOVDVQPSA-M Marvin 26.1 7 2026-09-22 +CPD-25515 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25515 InChI InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/p-1/b27-22+/t25-,26-,28-,29-,30-,32-,34-,35-,36-,37-/m0/s1 C44H68N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25515 InChIKey BAYCKSGCVUIVNR-FQASXUTMSA-M Marvin 26.1 7 2026-09-22 +CPD-25516 SMILE COc1ccc(C[C@@H]2\N=C(\[O-])/C(/C)=C/[C@H]3CSC(=N3)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)N(C)C2=O)C(C)(C)C)cc1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25516 InChI InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/p-1/b26-21+/t25-,27-,28-,29-,31-,33-,34-,35-,36-/m0/s1 C43H66N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25516 InChIKey QYPABEUQMXOENV-YLJKECJHSA-M Marvin 26.1 7 2026-09-22 +CPD-25517 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)\N=C(\[O-])/C(/C)=C/[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCCN2C1=O)C(C)(C)C C46H70N5O8S -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C46H71N5O9S/c1-13-28(3)39-44(56)51-21-15-14-16-36(51)45(57)60-38(46(7,8)9)23-27(2)22-37(52)30(5)41-47-33(26-61(41)58)24-29(4)40(53)48-35(25-32-17-19-34(59-12)20-18-32)43(55)49(10)31(6)42(54)50(39)11/h17-20,24,27-28,30-31,33,35-39,52H,13-16,21-23,25-26H2,1-12H3,(H,48,53)/p-1/b29-24+/t27-,28-,30-,31-,33-,35-,36-,37-,38-,39-,61?/m0/s1 C46H70N5O9S -1 Marvin 26.1 7 2026-09-22 +CPD-25518 InChIKey WSCGPXXBHMUUJG-JIEAKOEKSA-M Marvin 26.1 7 2026-09-22 +CPD-25519 SMILE CC[C@H](C)[C@@H]1N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(OC)cc2)N=C([O-])CC[C@H]2CSC(=N2)[C@@H](C)[C@@H](O)C[C@H](C)C[C@H](OC(=O)[C@@H]2CCCN2C1=O)C(C)(C)C C44H68N5O8S -1 Marvin 26.1 7 2026-09-22 +CPD-25519 InChI 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InChI=1S/C48H74O14/c1-11-25(2)42-28(5)17-18-47(62-42)23-34-20-33(61-47)16-15-27(4)41(59-39-22-37(53-9)44(31(8)57-39)60-38-21-36(49)40(50)30(7)56-38)26(3)13-12-14-32-24-55-45-43(54-10)29(6)19-35(46(51)58-34)48(32,45)52/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45+,47+,48+/m0/s1 C48H74O14 0 Marvin 26.1 7 2026-09-22 +CPD-25544 InChIKey UIWKSGVVECUGBV-HRYGJPIOSA-N Marvin 26.1 7 2026-09-22 +CPD-25545 SMILE CO[C@H]1C[C@H](O[C@H]2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](OC)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(CC[C@H](C)[C@H](O2)C(C)C)C5)[C@]34O)O[C@@H](C)[C@@H]1O[C@H]1C[C@H](O)[C@@H](O)[C@H](C)O1 C47H72O14 0 Marvin 26.1 7 2026-09-22 +CPD-25545 InChI InChI=1S/C47H72O14/c1-24(2)40-27(5)16-17-46(61-40)22-33-19-32(60-46)15-14-26(4)41(58-38-21-36(52-9)43(30(8)56-38)59-37-20-35(48)39(49)29(7)55-37)25(3)12-11-13-31-23-54-44-42(53-10)28(6)18-34(45(50)57-33)47(31,44)51/h11-14,18,24-25,27,29-30,32-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44+,46+,47+/m0/s1 C47H72O14 0 Marvin 26.1 7 2026-09-22 +CPD-25545 InChIKey ORAUPHWWHTWHHY-HBWKRTIKSA-N Marvin 26.1 7 2026-09-22 +CPD-25547 SMILE C[C@H]1OC(O)CC[C@@H]1[NH+](C)C C8H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-25547 InChI InChI=1S/C8H17NO2/c1-6-7(9(2)3)4-5-8(10)11-6/h6-8,10H,4-5H2,1-3H3/p+1/t6-,7+,8?/m1/s1 C8H18NO2 1 Marvin 26.1 7 2026-09-22 +CPD-25547 InChIKey OSOMGRACWFYJNS-KVARREAHSA-O Marvin 26.1 7 2026-09-22 +CPD-25548 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)c(C)ccc2C1=O C43H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-25548 InChI InChI=1S/C43H60O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)26-28-39-38(10)42(44)41-37(9)36(8)27-29-40(41)43(39)45/h16,18,20,22,24,26-27,29H,11-15,17,19,21,23,25,28H2,1-10H3/b31-18+,32-20+,33-22+,34-24+,35-26+ C43H60O2 0 Marvin 26.1 7 2026-09-22 +CPD-25548 InChIKey NETYRGJDTUMAKA-UQZHQAGBSA-N Marvin 26.1 7 2026-09-22 +CPD-25549 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2cc(C)ccc2C1=O C42H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-25549 InChI InChI=1S/C42H58O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)25-27-38-37(9)41(43)40-29-36(8)26-28-39(40)42(38)44/h15,17,19,21,23,25-26,28-29H,10-14,16,18,20,22,24,27H2,1-9H3/b31-17+,32-19+,33-21+,34-23+,35-25+ C42H58O2 0 Marvin 26.1 7 2026-09-22 +CPD-25549 InChIKey WLFKCJGULWXEBH-IDRAXAFHSA-N Marvin 26.1 7 2026-09-22 +CPD-25550 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2cc(C)ccc2C1=O C52H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-25550 InChI InChI=1S/C52H74O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)33-35-48-47(11)51(53)50-37-46(10)34-36-49(50)52(48)54/h19,21,23,25,27,29,31,33-34,36-37H,12-18,20,22,24,26,28,30,32,35H2,1-11H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-33+ C52H74O2 0 Marvin 26.1 7 2026-09-22 +CPD-25550 InChIKey IBSMBPJBKCYPBB-VVRZRELVSA-N Marvin 26.1 7 2026-09-22 +CPD-25551 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2cc(C)ccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-25551 InChI InChI=1S/C51H72O2/c1-38(2)18-11-19-39(3)20-12-21-40(4)22-13-23-41(5)24-14-25-42(6)26-15-27-43(7)28-16-29-44(8)30-17-31-45(9)32-34-47-37-50(52)49-36-46(10)33-35-48(49)51(47)53/h18,20,22,24,26,28,30,32-33,35-37H,11-17,19,21,23,25,27,29,31,34H2,1-10H3/b39-20+,40-22+,41-24+,42-26+,43-28+,44-30+,45-32+ C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-25551 InChIKey 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InChI=1S/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/p-2/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-/m0/s1 C53H87O6P -2 Marvin 26.1 7 2026-09-22 +CPD-25554 InChIKey INVNXICFIHGVNH-PZDZMOPZSA-L Marvin 26.1 7 2026-09-22 +CPD-25555 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H107O6P -2 Marvin 26.1 7 2026-09-22 +CPD-25555 InChI InChI=1S/C53H109O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-53H,13-42H2,1-12H3,(H2,54,55,56)/p-2/t45-,46-,47-,48-,49-,50-,51-,52-,53+/m1/s1 C53H107O6P -2 Marvin 26.1 7 2026-09-22 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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C62H118N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25557 InChI InChI=1S/C62H121N3O13P2/c1-46(2)21-13-23-48(5)25-15-27-50(7)29-17-31-52(9)33-19-35-54(11)38-41-73-43-56(74-42-39-55(12)36-20-34-53(10)32-18-30-51(8)28-16-26-49(6)24-14-22-47(3)4)44-75-79(69,70)78-80(71,72)76-45-57-59(66)60(67)61(77-57)65-40-37-58(63)64-62(65)68/h37,40,46-57,59-61,66-67H,13-36,38-39,41-45H2,1-12H3,(H,69,70)(H,71,72)(H2,63,64,68)/p-3/t48-,49-,50-,51-,52-,53-,54-,55-,56+,57-,59-,60-,61-/m1/s1 C62H118N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25557 InChIKey VLLZLAZDDPLWGP-XYRWEBAXSA-K Marvin 26.1 7 2026-09-22 +CPD-25558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C56H94O8P -1 Marvin 26.1 7 2026-09-22 +CPD-25558 InChI InChI=1S/C56H95O8P/c1-45(2)21-13-23-47(5)25-15-27-49(7)29-17-31-51(9)33-19-35-53(11)37-39-61-43-56(44-64-65(59,60)63-42-55(58)41-57)62-40-38-54(12)36-20-34-52(10)32-18-30-50(8)28-16-26-48(6)24-14-22-46(3)4/h21-22,25-26,29-30,33-34,37-38,55-58H,13-20,23-24,27-28,31-32,35-36,39-44H2,1-12H3,(H,59,60)/p-1/b47-25+,48-26+,49-29+,50-30+,51-33+,52-34+,53-37+,54-38+/t55-,56+/m1/s1 C56H94O8P -1 Marvin 26.1 7 2026-09-22 +CPD-25558 InChIKey RUSROOGFGMBPGZ-KKKOILLXSA-M Marvin 26.1 7 2026-09-22 +CPD-25559 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H](O)CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C56H114O8P -1 Marvin 26.1 7 2026-09-22 +CPD-25559 InChI InChI=1S/C56H115O8P/c1-45(2)21-13-23-47(5)25-15-27-49(7)29-17-31-51(9)33-19-35-53(11)37-39-61-43-56(44-64-65(59,60)63-42-55(58)41-57)62-40-38-54(12)36-20-34-52(10)32-18-30-50(8)28-16-26-48(6)24-14-22-46(3)4/h45-58H,13-44H2,1-12H3,(H,59,60)/p-1/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56+/m1/s1 C56H114O8P -1 Marvin 26.1 7 2026-09-22 +CPD-25559 InChIKey QAURTGQJTXIUIK-FTRMTNLNSA-M Marvin 26.1 7 2026-09-22 +CPD-25560 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H117O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25560 InChI InChI=1S/C59H120O14P2/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-69-41-53(42-71-75(67,68)73-59-56(62)54(60)55(61)58(57(59)63)72-74(64,65)66)70-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-63H,13-42H2,1-12H3,(H,67,68)(H2,64,65,66)/p-3/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56-,57-,58-,59+/m1/s1 C59H117O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25560 InChIKey VAHJUAWEONMETI-WPKHGUNHSA-K Marvin 26.1 7 2026-09-22 +CPD-25561 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C59H118O11P -1 Marvin 26.1 7 2026-09-22 +CPD-25561 InChI InChI=1S/C59H119O11P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-67-41-53(42-69-71(65,66)70-59-57(63)55(61)54(60)56(62)58(59)64)68-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-64H,13-42H2,1-12H3,(H,65,66)/p-1/t45-,46-,47-,48-,49-,50-,51-,52-,53+,54-,55-,56+,57-,58-,59-/m1/s1 C59H118O11P -1 Marvin 26.1 7 2026-09-22 +CPD-25561 InChIKey QOSPLQZCACBVCZ-IWWSLJQCSA-M Marvin 26.1 7 2026-09-22 +CPD-25562 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C56H113NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-25562 InChI InChI=1S/C56H114NO8P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-62-41-54(42-64-66(60,61)65-43-55(57)56(58)59)63-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4/h44-55H,13-43,57H2,1-12H3,(H,58,59)(H,60,61)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+/m1/s1 C56H113NO8P -1 Marvin 26.1 7 2026-09-22 +CPD-25562 InChIKey DTSLXIJNDQRNQE-GUSLRPCMSA-M Marvin 26.1 7 2026-09-22 +CPD-25563 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C65H128O16P -1 Marvin 26.1 7 2026-09-22 +CPD-25563 InChI InChI=1S/C65H129O16P/c1-44(2)21-13-23-46(5)25-15-27-48(7)29-17-31-50(9)33-19-35-52(11)37-39-76-42-54(77-40-38-53(12)36-20-34-51(10)32-18-30-49(8)28-16-26-47(6)24-14-22-45(3)4)43-78-82(74,75)81-64-61(72)59(70)58(69)60(71)63(64)80-65-62(73)57(68)56(67)55(41-66)79-65/h44-73H,13-43H2,1-12H3,(H,74,75)/p-1/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55-,56-,57+,58+,59+,60-,61-,62-,63-,64+,65-/m1/s1 C65H128O16P -1 Marvin 26.1 7 2026-09-22 +CPD-25563 InChIKey BPRLMRWBDQIVIO-NNQXAYKWSA-M Marvin 26.1 7 2026-09-22 +CPD-25564 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H108O3 0 Marvin 26.1 7 2026-09-22 +CPD-25564 InChI InChI=1S/C53H108O3/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-55-42-53(41-54)56-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h43-54H,13-42H2,1-12H3/t45-,46-,47-,48-,49-,50-,51-,52-,53-/m1/s1 C53H108O3 0 Marvin 26.1 7 2026-09-22 +CPD-25564 InChIKey XKYNJPDAIQTJIU-DZNKVTBOSA-N Marvin 26.1 7 2026-09-22 +CPD-25566 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](COCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C89H180O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-25566 InChI InChI=1S/C89H182O13P2/c1-71(2)33-21-37-75(9)41-25-45-79(13)49-29-53-83(17)57-61-95-67-88(97-63-59-85(19)55-31-51-81(15)47-27-43-77(11)39-23-35-73(5)6)69-101-103(91,92)99-65-87(90)66-100-104(93,94)102-70-89(98-64-60-86(20)56-32-52-82(16)48-28-44-78(12)40-24-36-74(7)8)68-96-62-58-84(18)54-30-50-80(14)46-26-42-76(10)38-22-34-72(3)4/h71-90H,21-70H2,1-20H3,(H,91,92)(H,93,94)/p-2/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,88-,89-/m1/s1 C89H180O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD-25566 InChIKey SQGBWVNCNCINNV-MULSSDNYSA-L Marvin 26.1 7 2026-09-22 +CPD-25567 SMILE CC(C)CCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25567 InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/p-2/t20?,23-,25-,26+,27+,30+/m1/s1 C30H49N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25567 InChIKey YBZRLMLGUBIIDN-CGWIKHJNSA-L Marvin 26.1 7 2026-09-22 +CPD-25568 SMILE [NH3+]CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C14H22N7O6 1 Marvin 26.1 7 2026-09-22 +CPD-25568 InChI InChI=1S/C14H21N7O6/c15-1-6(24)20-7-9(25)10(26)14(27-11(7)5(23)2-22)21-13-8-12(17-3-16-8)18-4-19-13/h3-5,7,9-11,14,22-23,25-26H,1-2,15H2,(H,20,24)(H2,16,17,18,19,21)/p+1/t5?,7-,9-,10+,11+,14+/m1/s1 C14H22N7O6 1 Marvin 26.1 7 2026-09-22 +CPD-25568 InChIKey RQPZPBACKIEITH-FTYKUYFLSA-O Marvin 26.1 7 2026-09-22 +CPD-25569 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-25569 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4?,5-,7-,8+,9+,12+/m1/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-25569 InChIKey GJJCMVCAKHEDNS-XBIGDCHISA-P Marvin 26.1 7 2026-09-22 +CPD-25570 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)[C@@H]1O C12H17N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-25570 InChI InChI=1S/C12H17N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6-9,12,18-22H,1H2,(H2,13,14,15,16,17)/t4-,6-,7-,8-,9+,12-/m0/s1 C12H17N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-25570 InChIKey QEQUVSQCBHBKRN-MKDMGUKKSA-N Marvin 26.1 7 2026-09-22 +CPD-25571 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3[nH]cnc23)[C@@H](O)[C@@H](O)C1=O C12H15N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-25571 InChI InChI=1S/C12H15N5O6/c18-1-4(19)9-7(21)6(20)8(22)12(23-9)17-11-5-10(14-2-13-5)15-3-16-11/h2-4,6,8-9,12,18-20,22H,1H2,(H2,13,14,15,16,17)/t4-,6-,8-,9+,12-/m0/s1 C12H15N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-25571 InChIKey ATIUSBSXTRIVMF-URURVJGJSA-N Marvin 26.1 7 2026-09-22 +CPD-25572 SMILE [NH3+][C@@H]1[C@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@@H]1[C@@H](O)CO C12H20N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-25572 InChI InChI=1S/C12H18N6O5/c13-5-7(21)8(22)12(23-9(5)4(20)1-19)18-11-6-10(15-2-14-6)16-3-17-11/h2-5,7-9,12,19-22H,1,13H2,(H2,14,15,16,17,18)/p+2/t4-,5+,7-,8-,9+,12-/m0/s1 C12H20N6O5 2 Marvin 26.1 7 2026-09-22 +CPD-25572 InChIKey GJJCMVCAKHEDNS-VXGTYFAISA-P Marvin 26.1 7 2026-09-22 +CPD-25573 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H24N5O13P -2 Marvin 26.1 7 2026-09-22 +CPD-25573 InChI InChI=1S/C17H26N5O13P/c23-1-5(24)13-10(27)9(26)11(28)16(35-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(29)8(25)6(34-17)2-33-36(30,31)32/h3-6,8-13,16-17,23-29H,1-2H2,(H,18,19,21)(H2,30,31,32)/p-2/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H24N5O13P -2 Marvin 26.1 7 2026-09-22 +CPD-25573 InChIKey TULJXKVAMXJXOY-BBFIELPJSA-L Marvin 26.1 7 2026-09-22 +CPD-25574 SMILE CC(C)CCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2[nH+]cnc3[nH]cnc23)O[C@H]1C(O)CO C24H38N7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25574 InChI InChI=1S/C24H39N7O7/c1-13(2)7-5-3-4-6-8-15(34)25-9-16(35)30-17-19(36)20(37)24(38-21(17)14(33)10-32)31-23-18-22(27-11-26-18)28-12-29-23/h11-14,17,19-21,24,32-33,36-37H,3-10H2,1-2H3,(H,25,34)(H,30,35)(H2,26,27,28,29,31)/p-1/t14?,17-,19-,20+,21+,24+/m1/s1 C24H38N7O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25574 InChIKey SMLXFJCTIQOKSN-RJGIDXRDSA-M Marvin 26.1 7 2026-09-22 +CPD-25575 SMILE CC(C)CCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25575 InChI InChI=1S/C29H49N7O7/c1-18(2)12-10-8-6-4-3-5-7-9-11-13-20(39)30-14-21(40)35-22-24(41)25(42)29(43-26(22)19(38)15-37)36-28-23-27(32-16-31-23)33-17-34-28/h16-19,22,24-26,29,37-38,41-42H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t19?,22-,24-,25+,26+,29+/m1/s1 C29H47N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25575 InChIKey RYDOEXKSBCAASM-CEYFGJJOSA-L Marvin 26.1 7 2026-09-22 +CPD-25576 SMILE CC(C)CCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C27H43N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25576 InChI InChI=1S/C27H45N7O7/c1-16(2)10-8-6-4-3-5-7-9-11-18(37)28-12-19(38)33-20-22(39)23(40)27(41-24(20)17(36)13-35)34-26-21-25(30-14-29-21)31-15-32-26/h14-17,20,22-24,27,35-36,39-40H,3-13H2,1-2H3,(H,28,37)(H,33,38)(H2,29,30,31,32,34)/p-2/t17?,20-,22-,23+,24+,27+/m1/s1 C27H43N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25576 InChIKey VAHDPBOZOHVIHK-UOYPEZNLSA-L Marvin 26.1 7 2026-09-22 +CPD-25577 SMILE CC(C)CCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C25H39N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25577 InChI InChI=1S/C25H41N7O7/c1-14(2)8-6-4-3-5-7-9-16(35)26-10-17(36)31-18-20(37)21(38)25(39-22(18)15(34)11-33)32-24-19-23(28-12-27-19)29-13-30-24/h12-15,18,20-22,25,33-34,37-38H,3-11H2,1-2H3,(H,26,35)(H,31,36)(H2,27,28,29,30,32)/p-2/t15?,18-,20-,21+,22+,25+/m1/s1 C25H39N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25577 InChIKey WMCYXLGIOMBJSQ-IYMMEZCXSA-L Marvin 26.1 7 2026-09-22 +CPD-25578 SMILE CC(C)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C28H45N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25578 InChI InChI=1S/C28H47N7O7/c1-17(2)11-9-7-5-3-4-6-8-10-12-19(38)29-13-20(39)34-21-23(40)24(41)28(42-25(21)18(37)14-36)35-27-22-26(31-15-30-22)32-16-33-27/h15-18,21,23-25,28,36-37,40-41H,3-14H2,1-2H3,(H,29,38)(H,34,39)(H2,30,31,32,33,35)/p-2/t18?,21-,23-,24+,25+,28+/m1/s1 C28H45N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25578 InChIKey OKYOJGLFUUWHCF-ASVFFNPCSA-L Marvin 26.1 7 2026-09-22 +CPD-25579 SMILE CC(C)CCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C26H41N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25579 InChI InChI=1S/C26H43N7O7/c1-15(2)9-7-5-3-4-6-8-10-17(36)27-11-18(37)32-19-21(38)22(39)26(40-23(19)16(35)12-34)33-25-20-24(29-13-28-20)30-14-31-25/h13-16,19,21-23,26,34-35,38-39H,3-12H2,1-2H3,(H,27,36)(H,32,37)(H2,28,29,30,31,33)/p-2/t16?,19-,21-,22+,23+,26+/m1/s1 C26H41N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25579 InChIKey TZARPSUQVILBKK-FAQQXWHOSA-L Marvin 26.1 7 2026-09-22 +CPD-25580 SMILE CC(C)CCCCCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C31H51N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25580 InChI InChI=1S/C31H53N7O7/c1-20(2)14-12-10-8-6-4-3-5-7-9-11-13-15-22(41)32-16-23(42)37-24-26(43)27(44)31(45-28(24)21(40)17-39)38-30-25-29(34-18-33-25)35-19-36-30/h18-21,24,26-28,31,39-40,43-44H,3-17H2,1-2H3,(H,32,41)(H,37,42)(H2,33,34,35,36,38)/p-2/t21?,24-,26-,27+,28+,31+/m1/s1 C31H51N7O7 -2 Marvin 26.1 7 2026-09-22 +CPD-25580 InChIKey CTJGZJZCMJFVRH-CKTWVKKRSA-L Marvin 26.1 7 2026-09-22 +CPD-25581 SMILE CCC(C)(O)CCCCCCCCCCC([O-])=NCC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](Nc2ncnc3[nH]cnc23)O[C@H]1C(O)CO C29H47N7O8 -2 Marvin 26.1 7 2026-09-22 +CPD-25581 InChI InChI=1S/C29H49N7O8/c1-3-29(2,43)13-11-9-7-5-4-6-8-10-12-19(39)30-14-20(40)35-21-23(41)24(42)28(44-25(21)18(38)15-37)36-27-22-26(32-16-31-22)33-17-34-27/h16-18,21,23-25,28,37-38,41-43H,3-15H2,1-2H3,(H,30,39)(H,35,40)(H2,31,32,33,34,36)/p-2/t18?,21-,23-,24+,25+,28+,29?/m1/s1 C29H47N7O8 -2 Marvin 26.1 7 2026-09-22 +CPD-25581 InChIKey FFUSGHGPWPDSNN-RNGSBXRZSA-L Marvin 26.1 7 2026-09-22 +CPD-25582 SMILE OC[C@H](O)[C@H]1O[C@H](Nc2ncnc3n(cnc23)[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C17H25N5O10 0 Marvin 26.1 7 2026-09-22 +CPD-25582 InChI InChI=1S/C17H25N5O10/c23-1-5(25)13-10(28)9(27)11(29)16(32-13)21-14-7-15(19-3-18-14)22(4-20-7)17-12(30)8(26)6(2-24)31-17/h3-6,8-13,16-17,23-30H,1-2H2,(H,18,19,21)/t5-,6+,8+,9-,10-,11-,12+,13+,16-,17-/m0/s1 C17H25N5O10 0 Marvin 26.1 7 2026-09-22 +CPD-25582 InChIKey CUMIVKORDLJILE-BBFIELPJSA-N Marvin 26.1 7 2026-09-22 +CPD-25583 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25583 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15+,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25583 InChIKey CNQSAAFHMXIHMM-RSBOJDKMSA-Q Marvin 26.1 7 2026-09-22 +CPD-25584 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25584 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11+,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25584 InChIKey JYXZRDSLDACSBF-RSRPBCJYSA-P Marvin 26.1 7 2026-09-22 +CPD-25585 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25585 InChI InChI=1S/C17H28N6O15P2/c18-5(1-24)13-10(27)9(26)12(29)17(36-13)37-40(32,33)38-39(30,31)34-2-6-8(25)11(28)16(35-6)23-4-22-7-14(19)20-3-21-15(7)23/h3-6,8-13,16-17,24-29H,1-2,18H2,(H,30,31)(H,32,33)(H2,19,20,21)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H27N6O15P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25585 InChIKey UCNPILQNBBVHBD-VBSXVZLESA-M Marvin 26.1 7 2026-09-22 +CPD-25586 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C13H28N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25586 InChI InChI=1S/C13H26N2O8/c1-15-5-2-4(14)7(17)12(8(5)18)23-13-11(21)10(20)9(19)6(3-16)22-13/h4-13,15-21H,2-3,14H2,1H3/p+2/t4-,5+,6-,7+,8-,9+,10+,11-,12-,13+/m1/s1 C13H28N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25586 InChIKey JYXZRDSLDACSBF-CEUUYEIXSA-P Marvin 26.1 7 2026-09-22 +CPD-25587 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O C20H42N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25587 InChI InChI=1S/C20H39N3O13/c1-23-7-2-5(21)9(26)17(10(7)27)35-20-15(32)18(11(28)8(4-25)33-20)36-19-14(31)12(29)13(30)16(34-19)6(22)3-24/h5-20,23-32H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18+,19-,20+/m1/s1 C20H42N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25587 InChIKey CNQSAAFHMXIHMM-IABAJTGTSA-Q Marvin 26.1 7 2026-09-22 +CPD-25588 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25588 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25588 InChIKey UMXWTYBXHADELM-KSROKMQYSA-P Marvin 26.1 7 2026-09-22 +CPD-25589 SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)[C@@H]1O C7H18N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-25589 InChI InChI=1S/C7H16N2O3/c1-9-4-2-3(8)5(10)7(12)6(4)11/h3-7,9-12H,2,8H2,1H3/p+2/t3-,4+,5+,6-,7-/m1/s1 C7H18N2O3 2 Marvin 26.1 7 2026-09-22 +CPD-25589 InChIKey UVMKZRHHUOWSAC-VOQCIKJUSA-P Marvin 26.1 7 2026-09-22 +CPD-25590 SMILE [NH3+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25590 InChI InChI=1S/C12H24N2O8/c13-3-1-4(14)7(17)11(6(3)16)22-12-10(20)9(19)8(18)5(2-15)21-12/h3-12,15-20H,1-2,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9+,10+,11-,12+/m1/s1 C12H26N2O8 2 Marvin 26.1 7 2026-09-22 +CPD-25590 InChIKey UMXWTYBXHADELM-BAFSKJBISA-P Marvin 26.1 7 2026-09-22 +CPD-25594 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C(=O)CO)[C@@H](O)[C@H]1O C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25594 InChI InChI=1S/C17H25N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-4,6,8-13,16-17,23,25-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H24N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25594 InChIKey WCIFRPRZMWLHOV-YQFBQSRDSA-M Marvin 26.1 7 2026-09-22 +CPD-25595 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25595 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9+,10-,11-,12-,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25595 InChIKey KMSFWBYFWSKGGR-VBSXVZLESA-M Marvin 26.1 7 2026-09-22 +CPD-25596 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25596 InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7-/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25596 InChIKey KMEJCSKJXSBBAN-IPQSZEQASA-L Marvin 26.1 7 2026-09-22 +CPD-25597 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25597 InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25597 InChIKey LMTGTTLGDUACSJ-IPQSZEQASA-J Marvin 26.1 7 2026-09-22 +CPD-25598 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25598 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4-,5-,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25598 InChIKey SDADNVAZGVDAIM-ZMKYHYQQSA-L Marvin 26.1 7 2026-09-22 +CPD-25599 SMILE [NH3+]C(CO)C(O)C(O)C(O)C(O)C([O-])=O C7H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25599 InChI InChI=1S/C7H15NO7/c8-2(1-9)3(10)4(11)5(12)6(13)7(14)15/h2-6,9-13H,1,8H2,(H,14,15) C7H15NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25599 InChIKey VPLLYEXGSJYTJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-256 SMILE [O-]C(=O)c1ccccc1Cl C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-256 InChI InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1 C7H4ClO2 -1 Marvin 26.1 7 2026-09-22 +CPD-256 InChIKey IKCLCGXPQILATA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25601 SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25601 InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3-,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +CPD-25601 InChIKey SDADNVAZGVDAIM-ARESDKQHSA-L Marvin 26.1 7 2026-09-22 +CPD-25603 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25603 InChI InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-1/t5-,6-,8-,9-,10+,11-,12+,13-,16-,17-/m1/s1 C17H26N5O16P2 -1 Marvin 26.1 7 2026-09-22 +CPD-25603 InChIKey KMSFWBYFWSKGGR-HCWKHVHDSA-M Marvin 26.1 7 2026-09-22 +CPD-25604 SMILE [NH3+][C@H](CO)[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H]([NH3+])C[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C19H40N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25604 InChI InChI=1S/C19H37N3O13/c20-4-1-5(21)9(26)16(8(4)25)34-19-14(31)17(10(27)7(3-24)32-19)35-18-13(30)11(28)12(29)15(33-18)6(22)2-23/h4-19,23-31H,1-3,20-22H2/p+3/t4-,5+,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16-,17+,18-,19+/m1/s1 C19H40N3O13 3 Marvin 26.1 7 2026-09-22 +CPD-25604 InChIKey ZUUBXCRWAPMEHE-LGWDZFHWSA-Q Marvin 26.1 7 2026-09-22 +CPD-25605 SMILE 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Marvin 26.1 7 2026-09-22 +CPD-25607 InChIKey GRRNUXAQVGOGFE-SVNOMHMPSA-Q Marvin 26.1 7 2026-09-22 +CPD-25608 SMILE CO[C@@H]1[C@@H](OC(=O)c2ccc[nH]2)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25608 InChI InChI=1S/C34H35ClN2O11/c1-16(2)8-9-17-15-18(10-12-21(17)38)30(41)37-24-25(39)19-11-13-22(23(35)27(19)46-32(24)43)45-33-26(40)28(29(44-5)34(3,4)48-33)47-31(42)20-7-6-14-36-20/h6-8,10-15,26,28-29,33,36,38-40H,9H2,1-5H3,(H,37,41)/p-1/t26-,28+,29-,33-/m1/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25608 InChIKey PKUNXGQLUGXWJB-ZQZBKPNISA-M Marvin 26.1 7 2026-09-22 +CPD-25609 SMILE CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2C)OC1(C)C C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-25609 InChI InChI=1S/C30H35NO10/c1-14(2)7-8-16-13-17(9-11-19(16)32)27(36)31-21-22(33)18-10-12-20(15(3)25(18)40-28(21)37)39-29-24(35)23(34)26(38-6)30(4,5)41-29/h7,9-13,23-24,26,29,32-35H,8H2,1-6H3,(H,31,36)/p-1/t23-,24+,26+,29+/m0/s1 C30H34NO10 -1 Marvin 26.1 7 2026-09-22 +CPD-25609 InChIKey UZHGFJZFJRMSOS-NANZAVOOSA-M Marvin 26.1 7 2026-09-22 +CPD-25610 SMILE NC1=C([O-])c2ccc(O)c(Cl)c2OC1=O C9H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25610 InChI InChI=1S/C9H6ClNO4/c10-5-4(12)2-1-3-7(13)6(11)9(14)15-8(3)5/h1-2,12-13H,11H2/p-1 C9H5ClNO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25610 InChIKey IUKNBHUPGHNINH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25612 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C28H29ClNO10 -1 Marvin 26.1 7 2026-09-22 +CPD-25612 InChI InChI=1S/C28H30ClNO10/c1-12(2)5-6-13-11-14(7-9-16(13)31)25(36)30-19-20(32)15-8-10-17(18(29)23(15)39-26(19)37)38-27-22(34)21(33)24(35)28(3,4)40-27/h5,7-11,21-22,24,27,31-35H,6H2,1-4H3,(H,30,36)/p-1/t21-,22+,24+,27+/m0/s1 C28H29ClNO10 -1 Marvin 26.1 7 2026-09-22 +CPD-25612 InChIKey PVBGAGFRLSUWAK-CXTNQITHSA-M Marvin 26.1 7 2026-09-22 +CPD-25613 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3OC(=O)c3ccc(C)[nH]3)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25613 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)27(19)46-32(24)44)45-33-28(26(40)29(41)34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26,28-29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,28+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25613 InChIKey REOCBGYLKWEBNJ-DBPUXHPHSA-M Marvin 26.1 7 2026-09-22 +CPD-25614 SMILE CC(C)=CCc1cc(ccc1O)C(=O)NC1=C([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](OC(=O)c4ccc(C)[nH]4)[C@@H](O)[C@H]3O)c(Cl)c2OC1=O C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25614 InChI InChI=1S/C34H35ClN2O11/c1-15(2)6-8-17-14-18(9-12-21(17)38)30(42)37-24-25(39)19-10-13-22(23(35)28(19)46-32(24)44)45-33-27(41)26(40)29(34(4,5)48-33)47-31(43)20-11-7-16(3)36-20/h6-7,9-14,26-27,29,33,36,38-41H,8H2,1-5H3,(H,37,42)/p-1/t26-,27+,29+,33+/m0/s1 C34H34ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25614 InChIKey MYVSUSHBUMLABM-ALEUWEQBSA-M Marvin 26.1 7 2026-09-22 +CPD-25615 SMILE CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3C([O-])=C(NC(=O)c4ccc(O)c(CC=C(C)C)c4)C(=O)Oc3c2Cl)OC1(C)C C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25615 InChI InChI=1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-29(27(41)30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39-41H,9H2,1-6H3,(H,38,42)/p-1/t27-,29+,30+,34+/m0/s1 C35H36ClN2O11 -1 Marvin 26.1 7 2026-09-22 +CPD-25615 InChIKey XLPWSBICWKRAJL-XGFBUNCHSA-M Marvin 26.1 7 2026-09-22 +CPD-25616 SMILE CON1C=C(C2=C([C@H]3[C@H](C)CCC[C@H]3[C@@H](O2)\C=C\C)C1=O)c1ccccc1 C23H27NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25616 InChI InChI=1S/C23H27NO3/c1-4-9-19-17-13-8-10-15(2)20(17)21-22(27-19)18(14-24(26-3)23(21)25)16-11-6-5-7-12-16/h4-7,9,11-12,14-15,17,19-20H,8,10,13H2,1-3H3/b9-4+/t15-,17+,19+,20+/m1/s1 C23H27NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25616 InChIKey ORZSZSIBAZFLLT-NGNDUIQYSA-N Marvin 26.1 7 2026-09-22 +CPD-25617 SMILE C\C=C\[C@@H]1OC2=C([C@H]3[C@H](C)CCC[C@@H]13)C(=O)N([O-])C=C2c1ccccc1 C22H24NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25617 InChI InChI=1S/C22H24NO3/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(26-18)17(13-23(25)22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3/q-1/b8-3+/t14-,16+,18+,19+/m1/s1 C22H24NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25617 InChIKey FJMMZKQFUHYDPJ-XOUBBZGBSA-N Marvin 26.1 7 2026-09-22 +CPD-25618 SMILE C\C=C\[C@@H]1Oc2c(cnc(O)c2[C@H]2[C@H](C)CCC[C@@H]12)-c1ccccc1 C22H25NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25618 InChI InChI=1S/C22H25NO2/c1-3-8-18-16-12-7-9-14(2)19(16)20-21(25-18)17(13-23-22(20)24)15-10-5-4-6-11-15/h3-6,8,10-11,13-14,16,18-19H,7,9,12H2,1-2H3,(H,23,24)/b8-3+/t14-,16+,18+,19+/m1/s1 C22H25NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25618 InChIKey ZBTREMSWPKVXFU-XOUBBZGBSA-N Marvin 26.1 7 2026-09-22 +CPD-25619 SMILE C\C=C\C=C\CCC[C@@H](C)C(O)c1c(O)ncc(-c2ccccc2)c1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25619 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16,20,24H,7,9,12H2,1-2H3,(H2,23,25,26)/p-1/b4-3+,6-5+/t16-,20?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25619 InChIKey DNOISWJNKBCDIP-FZXANCPKSA-M Marvin 26.1 7 2026-09-22 +CPD-25620 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)c1c(O)ncc(-c2ccccc2)c1O C22H25NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25620 InChI InChI=1S/C22H25NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(15-23-22(19)26)17-13-10-8-11-14-17/h3-6,8,10-11,13-16H,7,9,12H2,1-2H3,(H2,23,25,26)/b4-3+,6-5+/t16-/m1/s1 C22H25NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25620 InChIKey YJRUCHHILBSMDC-CJWQODIFSA-N Marvin 26.1 7 2026-09-22 +CPD-25621 SMILE C\C=C\C=C\CCC[C@@H](C)C(=O)C1=C(O)C(Cc2ccccc2)N=C1[O-] C22H26NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25621 InChI InChI=1S/C22H27NO3/c1-3-4-5-6-7-9-12-16(2)20(24)19-21(25)18(23-22(19)26)15-17-13-10-8-11-14-17/h3-6,8,10-11,13-14,16,18,25H,7,9,12,15H2,1-2H3,(H,23,26)/p-1/b4-3+,6-5+/t16-,18?/m1/s1 C22H26NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25621 InChIKey HHYRWQIYNYVVFQ-BDJWJVTGSA-M Marvin 26.1 7 2026-09-22 +CPD-25622 SMILE CCC(CO)\C=C(/C)\C=C\C(=O)C1=C(O)C(=CN([O-])C1=O)c1ccc(O)cc1 C21H22NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-25622 InChI InChI=1S/C21H22NO6/c1-3-14(12-23)10-13(2)4-9-18(25)19-20(26)17(11-22(28)21(19)27)15-5-7-16(24)8-6-15/h4-11,14,23-24,26H,3,12H2,1-2H3/q-1/b9-4+,13-10+ C21H22NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-25622 InChIKey BIMLTJAPLUPLKW-HTKXOECOSA-N Marvin 26.1 7 2026-09-22 +CPD-25623 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2CO[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]1C([O-])=O C22H35O19 -1 Marvin 26.1 7 2026-09-22 +CPD-25623 InChI InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-8(24)5(23)2-36-22(16)39-7-4-37-20(13(29)10(7)26)38-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19?,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-22 +CPD-25623 InChIKey DWUMRQPTCMDVJD-NREUCUKASA-M Marvin 26.1 7 2026-09-22 +CPD-25624 SMILE OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C15H26O13 0 Marvin 26.1 7 2026-09-22 +CPD-25624 InChI 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InChI=1S/C24H32N2O9/c1-6-15-21(35-18(28)10-12(2)3)14(5)34-24(32)19(13(4)33-23(15)31)26-22(30)16-8-7-9-17(20(16)29)25-11-27/h7-9,11-15,19,21,29H,6,10H2,1-5H3,(H,25,27)(H,26,30)/t13-,14+,15-,19+,21+/m1/s1 C24H32N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25656 InChIKey UYYBNWFGENCEMV-PLCCHYODSA-N Marvin 26.1 7 2026-09-22 +CPD-25657 SMILE CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25657 InChI InChI=1S/C23H30N2O9/c1-6-14-19(34-21(29)11(2)3)13(5)33-23(31)17(12(4)32-22(14)30)25-20(28)15-8-7-9-16(18(15)27)24-10-26/h7-14,17,19,27H,6H2,1-5H3,(H,24,26)(H,25,28)/t12-,13+,14-,17+,19+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25657 InChIKey PXBKZBZWFCFZDD-GEWQEOBGSA-N Marvin 26.1 7 2026-09-22 +CPD-25658 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CC C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25658 InChI InChI=1S/C23H30N2O9/c1-5-8-17(27)34-20-13(4)33-23(31)18(12(3)32-22(30)14(20)6-2)25-21(29)15-9-7-10-16(19(15)28)24-11-26/h7,9-14,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,14-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25658 InChIKey XGXWTVAUUWDQJF-OFTBXTHCSA-N Marvin 26.1 7 2026-09-22 +CPD-25659 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C26H36N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25659 InChI InChI=1S/C26H36N2O9/c1-13(2)10-11-18-22(37-24(32)14(3)4)16(6)36-26(34)20(15(5)35-25(18)33)28-23(31)17-8-7-9-19(21(17)30)27-12-29/h7-9,12-16,18,20,22,30H,10-11H2,1-6H3,(H,27,29)(H,28,31)/t15-,16+,18-,20+,22+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25659 InChIKey ZFUIXKUZSFLVKA-GNEWFCMESA-N Marvin 26.1 7 2026-09-22 +CPD-25660 SMILE CCCC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C26H36N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25660 InChI InChI=1S/C26H36N2O9/c1-6-8-20(30)37-23-16(5)36-26(34)21(15(4)35-25(33)18(23)12-11-14(2)3)28-24(32)17-9-7-10-19(22(17)31)27-13-29/h7,9-10,13-16,18,21,23,31H,6,8,11-12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1 C26H36N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25660 InChIKey KZVGUKWFPHOOQA-PDPGNHKXSA-N Marvin 26.1 7 2026-09-22 +CPD-25661 SMILE CC[C@H](C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25661 InChI InChI=1S/C27H38N2O9/c1-7-15(4)25(33)38-23-17(6)37-27(35)21(16(5)36-26(34)19(23)12-11-14(2)3)29-24(32)18-9-8-10-20(22(18)31)28-13-30/h8-10,13-17,19,21,23,31H,7,11-12H2,1-6H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25661 InChIKey QPFFQZIETBZFRR-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-22 +CPD-25662 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25662 InChI InChI=1S/C27H38N2O9/c1-14(2)10-11-19-24(38-21(31)12-15(3)4)17(6)37-27(35)22(16(5)36-26(19)34)29-25(33)18-8-7-9-20(23(18)32)28-13-30/h7-9,13-17,19,22,24,32H,10-12H2,1-6H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25662 InChIKey HLEQYMYKLIYQRC-GFRRLMGDSA-N Marvin 26.1 7 2026-09-22 +CPD-25663 SMILE CCCC[C@@H]1[C@@H](OC(=O)Cc2ccccc2)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H34N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25663 InChI InChI=1S/C29H34N2O9/c1-4-5-12-21-26(40-23(33)15-19-10-7-6-8-11-19)18(3)39-29(37)24(17(2)38-28(21)36)31-27(35)20-13-9-14-22(25(20)34)30-16-32/h6-11,13-14,16-18,21,24,26,34H,4-5,12,15H2,1-3H3,(H,30,32)(H,31,35)/t17-,18+,21-,24+,26+/m1/s1 C29H34N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25663 InChIKey NAEDADOYRYAJDM-IEWGJKFXSA-N Marvin 26.1 7 2026-09-22 +CPD-25664 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25664 InChI InChI=1S/C29H42N2O9/c1-7-16(3)11-9-13-21-25(40-27(35)17(4)8-2)19(6)39-29(37)23(18(5)38-28(21)36)31-26(34)20-12-10-14-22(24(20)33)30-15-32/h10,12,14-19,21,23,25,33H,7-9,11,13H2,1-6H3,(H,30,32)(H,31,34)/t16?,17-,18+,19-,21+,23-,25-/m0/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25664 InChIKey QYJNUSICZJHTEF-HROUBHCCSA-N Marvin 26.1 7 2026-09-22 +CPD-25665 SMILE CCC(C)CCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25665 InChI InChI=1S/C29H42N2O9/c1-7-17(4)10-8-12-21-26(40-23(33)14-16(2)3)19(6)39-29(37)24(18(5)38-28(21)36)31-27(35)20-11-9-13-22(25(20)34)30-15-32/h9,11,13,15-19,21,24,26,34H,7-8,10,12,14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25665 InChIKey YXZLZAVRRMHLGE-VTJCBYAASA-N Marvin 26.1 7 2026-09-22 +CPD-25666 SMILE CCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25666 InChI InChI=1S/C27H38N2O9/c1-6-7-9-19-24(38-21(31)13-12-15(2)3)17(5)37-27(35)22(16(4)36-26(19)34)29-25(33)18-10-8-11-20(23(18)32)28-14-30/h8,10-11,14-17,19,22,24,32H,6-7,9,12-13H2,1-5H3,(H,28,30)(H,29,33)/t16-,17+,19-,22+,24+/m1/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25666 InChIKey NYXCKHTXGGQENJ-GFRRLMGDSA-N Marvin 26.1 7 2026-09-22 +CPD-25667 SMILE CC(C)CC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25667 InChI InChI=1S/C28H40N2O9/c1-15(2)10-12-20-25(39-22(32)13-11-16(3)4)18(6)38-28(36)23(17(5)37-27(20)35)30-26(34)19-8-7-9-21(24(19)33)29-14-31/h7-9,14-18,20,23,25,33H,10-13H2,1-6H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25667 InChIKey WYUGOGXYPNANHL-SBOOETFBSA-N Marvin 26.1 7 2026-09-22 +CPD-25668 SMILE CCCC[C@@H]1[C@@H](OC(=O)CC(C)CCC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25668 InChI InChI=1S/C28H40N2O9/c1-6-8-11-20-25(39-22(32)14-16(3)10-7-2)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-9-13-21(24(19)33)29-15-31/h9,12-13,15-18,20,23,25,33H,6-8,10-11,14H2,1-5H3,(H,29,31)(H,30,34)/t16?,17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25668 InChIKey ZEXXMKULURKRLH-WJYIPEHTSA-N Marvin 26.1 7 2026-09-22 +CPD-25669 SMILE CCCC(C)CC(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1CCC(C)C C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25669 InChI InChI=1S/C29H42N2O9/c1-7-9-17(4)14-23(33)40-26-19(6)39-29(37)24(18(5)38-28(36)21(26)13-12-16(2)3)31-27(35)20-10-8-11-22(25(20)34)30-15-32/h8,10-11,15-19,21,24,26,34H,7,9,12-14H2,1-6H3,(H,30,32)(H,31,35)/t17?,18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25669 InChIKey VTMILIGIOAKPON-VTJCBYAASA-N Marvin 26.1 7 2026-09-22 +CPD-25670 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25670 InChI InChI=1S/C29H42N2O9/c1-6-7-8-9-11-21-26(40-23(33)15-14-17(2)3)19(5)39-29(37)24(18(4)38-28(21)36)31-27(35)20-12-10-13-22(25(20)34)30-16-32/h10,12-13,16-19,21,24,26,34H,6-9,11,14-15H2,1-5H3,(H,30,32)(H,31,35)/t18-,19+,21-,24+,26+/m1/s1 C29H42N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25670 InChIKey JRUNAPYTQMZOTG-PZWIKUPZSA-N Marvin 26.1 7 2026-09-22 +CPD-25671 SMILE CCCCCC[C@@H]1[C@@H](OC(=O)CCC(C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C30H44N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25671 InChI InChI=1S/C30H44N2O9/c1-6-8-9-10-12-22-27(41-24(34)16-15-18(3)7-2)20(5)40-30(38)25(19(4)39-29(22)37)32-28(36)21-13-11-14-23(26(21)35)31-17-33/h11,13-14,17-20,22,25,27,35H,6-10,12,15-16H2,1-5H3,(H,31,33)(H,32,36)/t18?,19-,20+,22-,25+,27+/m1/s1 C30H44N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25671 InChIKey YOGUJNXOXQVUPL-XYHUNJOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25672 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25672 InChI InChI=1S/C27H38N2O9/c1-6-8-9-11-19-23(38-25(33)15(3)7-2)17(5)37-27(35)21(16(4)36-26(19)34)29-24(32)18-12-10-13-20(22(18)31)28-14-30/h10,12-17,19,21,23,31H,6-9,11H2,1-5H3,(H,28,30)(H,29,32)/t15-,16+,17-,19+,21-,23-/m0/s1 C27H38N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25672 InChIKey CRIAYTZRPXXKCY-ZMAMPDHFSA-N Marvin 26.1 7 2026-09-22 +CPD-25673 SMILE CCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25673 InChI InChI=1S/C23H30N2O9/c1-5-6-8-16-20(34-14(4)27)13(3)33-23(31)18(12(2)32-22(16)30)25-21(29)15-9-7-10-17(19(15)28)24-11-26/h7,9-13,16,18,20,28H,5-6,8H2,1-4H3,(H,24,26)(H,25,29)/t12-,13+,16-,18+,20+/m1/s1 C23H30N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25673 InChIKey WICUSLJLUBAVJT-ZLFHITIASA-N Marvin 26.1 7 2026-09-22 +CPD-25674 SMILE CCCCC[C@@H]1[C@@H](OC(=O)[C@@H](C)C(C)C)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25674 InChI InChI=1S/C28H40N2O9/c1-7-8-9-11-20-24(39-26(34)16(4)15(2)3)18(6)38-28(36)22(17(5)37-27(20)35)30-25(33)19-12-10-13-21(23(19)32)29-14-31/h10,12-18,20,22,24,32H,7-9,11H2,1-6H3,(H,29,31)(H,30,33)/t16-,17+,18-,20+,22-,24-/m0/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25674 InChIKey FKJLKGUXRIDXTL-UKHQZXFMSA-N Marvin 26.1 7 2026-09-22 +CPD-25675 SMILE CCCCCC[C@@H]1[C@@H](OC(C)=O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C25H34N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25675 InChI InChI=1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1 C25H34N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25675 InChIKey JFLKVAOGXZTMRU-MGYRQHPQSA-N Marvin 26.1 7 2026-09-22 +CPD-25676 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@@H]1C C22H28N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25676 InChI InChI=1S/C22H28N2O9/c1-10(2)20(28)33-18-11(3)21(29)31-12(4)16(22(30)32-13(18)5)24-19(27)14-7-6-8-15(17(14)26)23-9-25/h6-13,16,18,26H,1-5H3,(H,23,25)(H,24,27)/t11-,12-,13+,16+,18-/m1/s1 C22H28N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-25676 InChIKey WJILAMJSXMNDKI-YEWWMAIHSA-N Marvin 26.1 7 2026-09-22 +CPD-25677 SMILE CCCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C23H32N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25677 InChI InChI=1S/C23H32N2O8/c1-4-5-6-7-9-16-19(27)14(3)33-23(31)18(13(2)32-22(16)30)25-21(29)15-10-8-11-17(20(15)28)24-12-26/h8,10-14,16,18-19,27-28H,4-7,9H2,1-3H3,(H,24,26)(H,25,29)/t13-,14+,16-,18+,19+/m1/s1 C23H32N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25677 InChIKey GTUQGSSCDLWNEE-KZYWPTACSA-N Marvin 26.1 7 2026-09-22 +CPD-25678 SMILE CCC(C)CCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C24H34N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25678 InChI InChI=1S/C24H34N2O8/c1-5-13(2)8-6-10-17-20(28)15(4)34-24(32)19(14(3)33-23(17)31)26-22(30)16-9-7-11-18(21(16)29)25-12-27/h7,9,11-15,17,19-20,28-29H,5-6,8,10H2,1-4H3,(H,25,27)(H,26,30)/t13?,14-,15+,17-,19+,20+/m1/s1 C24H34N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25678 InChIKey OSEINYDTSOTOCB-FMAHVYICSA-N Marvin 26.1 7 2026-09-22 +CPD-25679 SMILE CCCCC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25679 InChI InChI=1S/C22H30N2O8/c1-4-5-6-8-15-18(26)13(3)32-22(30)17(12(2)31-21(15)29)24-20(28)14-9-7-10-16(19(14)27)23-11-25/h7,9-13,15,17-18,26-27H,4-6,8H2,1-3H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25679 InChIKey YRNJCJVWYIMZEE-ASZYTAPTSA-N Marvin 26.1 7 2026-09-22 +CPD-25680 SMILE CCC(C)C[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25680 InChI InChI=1S/C22H30N2O8/c1-5-11(2)9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-7-6-8-16(19(14)27)23-10-25/h6-8,10-13,15,17-18,26-27H,5,9H2,1-4H3,(H,23,25)(H,24,28)/t11?,12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25680 InChIKey UXCOEHGXGSWISO-QYZQHXPYSA-N Marvin 26.1 7 2026-09-22 +CPD-25681 SMILE CC(C)CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25681 InChI InChI=1S/C22H30N2O8/c1-11(2)8-9-15-18(26)13(4)32-22(30)17(12(3)31-21(15)29)24-20(28)14-6-5-7-16(19(14)27)23-10-25/h5-7,10-13,15,17-18,26-27H,8-9H2,1-4H3,(H,23,25)(H,24,28)/t12-,13+,15-,17+,18+/m1/s1 C22H30N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25681 InChIKey KJGZFCSJCWHCFC-ASZYTAPTSA-N Marvin 26.1 7 2026-09-22 +CPD-25682 SMILE CC[C@@H]1[C@@H](O)[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC1=O C19H24N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25682 InChI InChI=1S/C19H24N2O8/c1-4-11-15(23)10(3)29-19(27)14(9(2)28-18(11)26)21-17(25)12-6-5-7-13(16(12)24)20-8-22/h5-11,14-15,23-24H,4H2,1-3H3,(H,20,22)(H,21,25)/t9-,10+,11-,14+,15+/m1/s1 C19H24N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25682 InChIKey LUUUIGNPOWYNDX-QPTZUFNXSA-N Marvin 26.1 7 2026-09-22 +CPD-25683 SMILE C[C@@H]1OC(=O)[C@@H](N=C(O)c2cccc([NH+]=C[O-])c2O)[C@@H](C)OC(=O)[C@H](C)[C@H]1O C18H22N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25683 InChI InChI=1S/C18H22N2O8/c1-8-14(22)10(3)28-18(26)13(9(2)27-17(8)25)20-16(24)11-5-4-6-12(15(11)23)19-7-21/h4-10,13-14,22-23H,1-3H3,(H,19,21)(H,20,24)/t8-,9-,10+,13+,14-/m1/s1 C18H22N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25683 InChIKey JRXRIJJCOQAFOC-ABPHAOMWSA-N Marvin 26.1 7 2026-09-22 +CPD-25684 SMILE CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](N=C(O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@@H]1C C21H28N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25684 InChI InChI=1S/C21H28N2O8/c1-9(2)19(26)31-17-10(3)20(27)29-11(4)15(21(28)30-12(17)5)23-18(25)13-7-6-8-14(22)16(13)24/h6-12,15,17,24H,22H2,1-5H3,(H,23,25)/t10-,11-,12+,15+,17-/m1/s1 C21H28N2O8 0 Marvin 26.1 7 2026-09-22 +CPD-25684 InChIKey WHRRCTVCKVGFOK-IXNOIGBVSA-N Marvin 26.1 7 2026-09-22 +CPD-25685 SMILE Oc1c(cccc1C([O-])=O)[NH+]=C[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25685 InChI InChI=1S/C8H7NO4/c10-4-9-6-3-1-2-5(7(6)11)8(12)13/h1-4,11H,(H,9,10)(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25685 InChIKey JKZOPKFAVINWRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25686 SMILE CCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25686 InChI InChI=1S/C28H46N7O19P3S/c1-4-5-6-15(26(40)41)27(42)58-10-9-30-17(36)7-8-31-24(39)21(38)28(2,3)12-51-57(48,49)54-56(46,47)50-11-16-20(53-55(43,44)45)19(37)25(52-16)35-14-34-18-22(29)32-13-33-23(18)35/h13-16,19-21,25,37-38H,4-12H2,1-3H3,(H,30,36)(H,31,39)(H,40,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/p-6/t15?,16-,19-,20-,21+,25-/m1/s1 C28H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25686 InChIKey OSSGQGDHVMDIST-XGGCCDIMSA-H Marvin 26.1 7 2026-09-22 +CPD-25687 SMILE CCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25687 InChI InChI=1S/C30H50N7O19P3S/c1-4-5-6-7-8-17(28(42)43)29(44)60-12-11-32-19(38)9-10-33-26(41)23(40)30(2,3)14-53-59(50,51)56-58(48,49)52-13-18-22(55-57(45,46)47)21(39)27(54-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,42,43)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-6/t17?,18-,21-,22-,23+,27-/m1/s1 C30H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-25687 InChIKey IYBMWUXSPSFNQT-PMDCUQHOSA-H Marvin 26.1 7 2026-09-22 +CPD-25688 SMILE CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-25688 InChI InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-25688 InChIKey MGWAVDBGNNKXQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25689 SMILE CC(C)COC(=O)c1ccccc1C([O-])=O C12H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25689 InChI InChI=1S/C12H14O4/c1-8(2)7-16-12(15)10-6-4-3-5-9(10)11(13)14/h3-6,8H,7H2,1-2H3,(H,13,14)/p-1 C12H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25689 InChIKey RZJSUWQGFCHNFS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25690 SMILE Nc1ccc2Nc3ccccc3C(=O)c2c1 C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25690 InChI InChI=1S/C13H10N2O/c14-8-5-6-12-10(7-8)13(16)9-3-1-2-4-11(9)15-12/h1-7H,14H2,(H,15,16) C13H10N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25690 InChIKey PIGCSKVALLVWKU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25691 SMILE O=C1c2ccccc2Nc2ccccc12 C13H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-25691 InChI InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) C13H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-25691 InChIKey FZEYVTFCMJSGMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25692 SMILE COC([O-])=N C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25692 InChI InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25692 InChIKey GTCAXTIRRLKXRU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25694 SMILE CSc1nc2ccccc2s1 C8H7NS2 0 Marvin 26.1 7 2026-09-22 +CPD-25694 InChI InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 C8H7NS2 0 Marvin 26.1 7 2026-09-22 +CPD-25694 InChIKey UTBVIMLZIRIFFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25695 SMILE C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C([O-])=O C30H47O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25695 InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/p-1/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 C30H47O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25695 InChIKey JXSVIVRDWWRQRT-UYDOISQJSA-M Marvin 26.1 7 2026-09-22 +CPD-25697 SMILE CCCCOC(=O)c1ccccc1C(=O)OCCCC C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-25697 InChI InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-25697 InChIKey DOIRQSBPFJWKBE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25699 SMILE C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])C(O)CCO C10H18NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-25699 InChI InChI=1S/C10H19NO7/c1-4-6(7(14)8(15)10(17)18-4)11-9(16)5(13)2-3-12/h4-8,10,12-15,17H,2-3H2,1H3,(H,11,16)/p-1/t4-,5?,6-,7+,8+,10+/m1/s1 C10H18NO7 -1 Marvin 26.1 7 2026-09-22 +CPD-25699 InChIKey VURGNIBIPWBMOT-OLXCVQKGSA-M Marvin 26.1 7 2026-09-22 +CPD-257 SMILE [O-]C(=O)c1ccc(cc1)S([O-])(=O)=O C7H4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-257 InChI InChI=1S/C7H6O5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)/p-2 C7H4O5S -2 Marvin 26.1 7 2026-09-22 +CPD-257 InChIKey HWAQOZGATRIYQG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25700 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H117N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-25700 InChI InChI=1S/C64H121N2O20P/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(84-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)51(45-67)82-63(57)81-46-52-60(77)62(85-56(75)44-50(71)40-36-30-26-20-16-12-8-4)58(64(83-52)86-87(78,79)80)66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2/h47-52,57-64,67-71,76-77H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,78,79,80)/p-4/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H117N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD-25700 InChIKey XBNPBAINBBCIST-DHTDKCAWSA-J Marvin 26.1 7 2026-09-22 +CPD-25702 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C32H59NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-25702 InChI InChI=1S/C32H62NO12P/c1-3-5-7-9-11-12-14-16-17-19-24(35)21-27(37)33-29-31(30(39)26(23-34)43-32(29)45-46(40,41)42)44-28(38)22-25(36)20-18-15-13-10-8-6-4-2/h24-26,29-32,34-36,39H,3-23H2,1-2H3,(H,33,37)(H2,40,41,42)/p-3/t24-,25-,26-,29-,30-,31-,32-/m1/s1 C32H59NO12P -3 Marvin 26.1 7 2026-09-22 +CPD-25702 InChIKey QKKOEANRQFANJL-QVIWIENPSA-K Marvin 26.1 7 2026-09-22 +CPD-25703 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25703 InChI InChI=1S/C41H73N3O20P2/c1-3-5-7-9-11-12-14-16-17-19-27(46)23-32(49)42-34-38(62-33(50)24-28(47)20-18-15-13-10-8-6-4-2)36(52)29(25-45)61-40(34)63-66(57,58)64-65(55,56)59-26-30-35(51)37(53)39(60-30)44-22-21-31(48)43-41(44)54/h21-22,27-30,34-40,45-47,51-53H,3-20,23-26H2,1-2H3,(H,42,49)(H,55,56)(H,57,58)(H,43,48,54)/p-4/t27-,28-,29-,30-,34-,35-,36-,37-,38-,39-,40-/m1/s1 C41H69N3O20P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25703 InChIKey KHTVAWANHBKHIY-FIALKAOLSA-J Marvin 26.1 7 2026-09-22 +CPD-25704 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-25704 InChI InChI=1S/C27H47N3O18P2/c1-2-3-4-5-6-7-8-9-15(32)12-19(34)46-24-20(28)26(45-16(13-31)22(24)36)47-50(41,42)48-49(39,40)43-14-17-21(35)23(37)25(44-17)30-11-10-18(33)29-27(30)38/h10-11,15-17,20-26,31-32,35-37H,2-9,12-14,28H2,1H3,(H,39,40)(H,41,42)(H,29,33,38)/p-2/t15-,16-,17-,20-,21-,22-,23-,24-,25-,26-/m1/s1 C27H45N3O18P2 -2 Marvin 26.1 7 2026-09-22 +CPD-25704 InChIKey OLDAHSDMOKQUMM-MCDYFTFASA-L Marvin 26.1 7 2026-09-22 +CPD-25705 SMILE CCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25705 InChI InChI=1S/C29H49N3O19P2/c1-3-4-5-6-7-8-9-10-17(35)13-21(37)49-26-22(30-16(2)34)28(48-18(14-33)24(26)39)50-53(44,45)51-52(42,43)46-15-19-23(38)25(40)27(47-19)32-12-11-20(36)31-29(32)41/h11-12,17-19,22-28,33,35,38-40H,3-10,13-15H2,1-2H3,(H,30,34)(H,42,43)(H,44,45)(H,31,36,41)/p-4/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H45N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD-25705 InChIKey NPIASXJXGAZYKU-SSVOXRMNSA-J Marvin 26.1 7 2026-09-22 +CPD-25706 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-25706 InChI InChI=1S/C72H134N2O30P2/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(82)73-61-67(100-59(84)43-51(78)39-35-29-25-19-15-11-7-3)64(87)55(98-70(61)104-106(93,94)95)47-96-69-62(74-58(83)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(101-60(85)44-52(79)40-36-30-26-20-16-12-8-4)66(103-105(90,91)92)56(99-69)48-97-72(71(88)89)45-53(80)63(86)65(102-72)54(81)46-75/h49-56,61-70,75-81,86-87H,5-48H2,1-4H3,(H,73,82)(H,74,83)(H,88,89)(H2,90,91,92)(H2,93,94,95)/p-7/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H127N2O30P2 -7 Marvin 26.1 7 2026-09-22 +CPD-25706 InChIKey WHOLWJWQRQFXBW-POCMSIGLSA-G Marvin 26.1 7 2026-09-22 +CPD-25707 SMILE O[C@H](CC=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25707 InChI InChI=1S/C4H6O4/c5-2-1-3(6)4(7)8/h2-3,6H,1H2,(H,7,8)/p-1/t3-/m1/s1 C4H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25707 InChIKey XJFSDAQUZXSRMY-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +CPD-25708 SMILE OCC[C@@H](O)C([O-])=O C4H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25708 InChI InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)/p-1/t3-/m1/s1 C4H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25708 InChIKey UFYGCFHQAXXBCF-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +CPD-25709 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)CCO C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-25709 InChI InChI=1S/C25H42N7O19P3S/c1-25(2,19(37)22(38)28-5-3-15(35)27-6-8-55-24(39)13(34)4-7-33)10-48-54(45,46)51-53(43,44)47-9-14-18(50-52(40,41)42)17(36)23(49-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33-34,36-37H,3-10H2,1-2H3,(H,27,35)(H,28,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD-25709 InChIKey FGOMUCHJEQZFTR-XGVFZYDCSA-I Marvin 26.1 7 2026-09-22 +CPD-25710 SMILE CN1C[C@@H]([C@@H](C([O-])=[NH+]c2ccccc2F)C1=O)c1cccc(c1)C(F)(F)F C19H16F4N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25710 InChI InChI=1S/C19H16F4N2O2/c1-25-10-13(11-5-4-6-12(9-11)19(21,22)23)16(18(25)27)17(26)24-15-8-3-2-7-14(15)20/h2-9,13,16H,10H2,1H3,(H,24,26)/t13-,16+/m1/s1 C19H16F4N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25710 InChIKey QQDYOLJZDUADHV-CJNGLKHVSA-N Marvin 26.1 7 2026-09-22 +CPD-25712 SMILE C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C40H64O12 0 Marvin 26.1 7 2026-09-22 +CPD-25712 InChI InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- C40H64O12 0 Marvin 26.1 7 2026-09-22 +CPD-25712 InChIKey RMIXHJPMNBXMBU-QIIXEHPYSA-N Marvin 26.1 7 2026-09-22 +CPD-25713 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C41H66O12 0 Marvin 26.1 7 2026-09-22 +CPD-25713 InChI InChI=1S/C41H66O12/c1-9-29-21-33-13-17-36(52-33)27(7)40(44)48-23(3)19-31-11-15-34(50-31)25(5)38(42)46-22(2)18-30-10-14-35(49-30)26(6)39(43)47-24(4)20-32-12-16-37(51-32)28(8)41(45)53-29/h22-37H,9-21H2,1-8H3/t22-,23+,24+,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-/m1/s1 C41H66O12 0 Marvin 26.1 7 2026-09-22 +CPD-25713 InChIKey YPUPRVWRYDPGCW-IDBRQATOSA-N Marvin 26.1 7 2026-09-22 +CPD-25714 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C42H68O12 0 Marvin 26.1 7 2026-09-22 +CPD-25714 InChI InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m0/s1 C42H68O12 0 Marvin 26.1 7 2026-09-22 +CPD-25714 InChIKey ZBDGIMZKOJALMU-HXUSMMTHSA-N Marvin 26.1 7 2026-09-22 +CPD-25715 SMILE CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 C43H70O12 0 Marvin 26.1 7 2026-09-22 +CPD-25715 InChI InChI=1S/C43H70O12/c1-9-29-21-33-13-17-36(50-33)25(5)40(44)48-24(4)20-32-12-16-37(49-32)26(6)41(45)53-30(10-2)22-34-14-18-39(51-34)28(8)43(47)55-31(11-3)23-35-15-19-38(52-35)27(7)42(46)54-29/h24-39H,9-23H2,1-8H3/t24-,25-,26+,27+,28-,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+,39-/m0/s1 C43H70O12 0 Marvin 26.1 7 2026-09-22 +CPD-25715 InChIKey DFQMKYUSAALDDY-MQEBUAKTSA-N Marvin 26.1 7 2026-09-22 +CPD-25716 SMILE CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1 C44H72O12 0 Marvin 26.1 7 2026-09-22 +CPD-25716 InChI InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3/t25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40- C44H72O12 0 Marvin 26.1 7 2026-09-22 +CPD-25716 InChIKey NKNPHSJWQZXWIX-DCVDGXQQSA-N Marvin 26.1 7 2026-09-22 +CPD-25718 SMILE CC\C=C1/C[NH2+][C@@H](C1)C([O-])=O C8H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25718 InChI InChI=1S/C8H13NO2/c1-2-3-6-4-7(8(10)11)9-5-6/h3,7,9H,2,4-5H2,1H3,(H,10,11)/b6-3-/t7-/m0/s1 C8H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25718 InChIKey GJKQIVNHGYNBIL-NFNQMPKISA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C24H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h7-8,10-11,13-14,16-17,21,23,26H,3-6,9,12,15,18-20H2,1-2H3,(H,25,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t21-,23+/m1/s1 C24H37NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25760 InChIKey GTCXYWWBJBSQCG-ULYQKICBSA-L Marvin 26.1 7 2026-09-22 +CPD-25761 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C)C([O-])=O C21H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25761 InChI InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22-19(2)21(24)25/h10-11,19H,3-9,12-18H2,1-2H3,(H,22,23)(H,24,25)/p-1/b11-10-/t19-/m0/s1 C21H38NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25761 InChIKey CHQZBIVWDKADIA-GDWUOILNSA-M Marvin 26.1 7 2026-09-22 +CPD-25762 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C23H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25762 InChI InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h11-12,20,22H,4-10,13-19H2,1-3H3,(H,24,25)(H,26,27)/p-1/b12-11-/t22-/m0/s1 C23H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25762 InChIKey LRQPUGFHAACUMH-GJCOWUBNSA-M Marvin 26.1 7 2026-09-22 +CPD-25763 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C24H46N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-25763 InChI InChI=1S/C24H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27)/b10-9-/t21-/m0/s1 C24H46N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-25763 InChIKey YZYYKAWTXPUEGT-YUQDSPFASA-N Marvin 26.1 7 2026-09-22 +CPD-25764 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C22H44N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-25764 InChI InChI=1S/C22H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29)16-15-18-25-22(23)24/h19H,2-18H2,1H3,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1 C22H44N4O3 0 Marvin 26.1 7 2026-09-22 +CPD-25764 InChIKey DENIQPHQUIGDJZ-IBGZPJMESA-N Marvin 26.1 7 2026-09-22 +CPD-25765 SMILE CCCCCCCCCCCCCCCC([O-])=NCC([O-])=O C18H33NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25765 InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)/p-2 C18H33NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25765 InChIKey KVTFEOAKFFQCCX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25766 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](CC(C)C)C([O-])=O C22H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25766 InChI InChI=1S/C22H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h19-20H,4-18H2,1-3H3,(H,23,24)(H,25,26)/p-1/t20-/m0/s1 C22H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25766 InChIKey UEWVQOCQZFYTBW-FQEVSTJZSA-M Marvin 26.1 7 2026-09-22 +CPD-25767 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C(C)C)C([O-])=O C21H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25767 InChI InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)22-20(18(2)3)21(24)25/h18,20H,4-17H2,1-3H3,(H,22,23)(H,24,25)/p-1/t20-/m0/s1 C21H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25767 InChIKey OGLNTVZUARMGNY-FQEVSTJZSA-M Marvin 26.1 7 2026-09-22 +CPD-25768 SMILE [O-]C(=O)C1=C[NH+]=C([O-])[N-]C1=[NH2+] C5H4N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25768 InChI InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H4,6,7,8,9,10,11)/p-1 C5H4N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25768 InChIKey RKWDQQPSTWOIRO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25769 SMILE [O-]C1=[NH+]C=C(C=O)C(=N)[N-]1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25769 InChI InChI=1S/C5H5N3O2/c6-4-3(2-9)1-7-5(10)8-4/h1-2H,(H3,6,7,8,9,10)/p-1 C5H4N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD-25769 InChIKey MPSNHLSHQWSJPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25771 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O C26H43N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25771 InChI InChI=1S/C26H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h6-7,9-10,12-13,15-16,23H,2-5,8,11,14,17-22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)/p-1/b7-6-,10-9-,13-12-,16-15-/t23-/m0/s1 C26H43N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25771 InChIKey HDOXJFBYXTYRDH-PYLLGFJESA-M Marvin 26.1 7 2026-09-22 +CPD-25772 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C24H35N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25772 InChI InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(28)26-21(24(29)30)20-22(25)27/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H2,25,27)(H,26,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H35N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25772 InChIKey DXPVRFUPSBCYHB-UPQKDGGNSA-K Marvin 26.1 7 2026-09-22 +CPD-25773 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C24H34NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25773 InChI InChI=1S/C24H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)25-21(24(29)30)20-23(27)28/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-3/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C24H34NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25773 InChIKey VAYGDIFQLRQKDG-UPQKDGGNSA-K Marvin 26.1 7 2026-09-22 +CPD-25774 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C25H37N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25774 InChI InChI=1S/C25H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H37N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25774 InChIKey XNAYJICFDMIWEO-HUDVFFLJSA-K Marvin 26.1 7 2026-09-22 +CPD-25775 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C25H36NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25775 InChI InChI=1S/C25H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)26-22(25(30)31)20-21-24(28)29/h6-7,9-10,12-13,15-16,22H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)/p-3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1 C25H36NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25775 InChIKey IQKGZNHDNWUCTC-HUDVFFLJSA-K Marvin 26.1 7 2026-09-22 +CPD-25777 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C26H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25777 InChI InChI=1S/C26H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)29-24(26(31)32)20-23-21-27-22-28-23/h6-7,9-10,12-13,15-16,21-22,24H,2-5,8,11,14,17-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H38N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25777 InChIKey ABUCWBYLNFOFEI-UGLSNKNVSA-M Marvin 26.1 7 2026-09-22 +CPD-25778 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C26H43N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25778 InChI InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-23,27H2,1H3,(H,28,29)(H,30,31)/p-1/b7-6-,10-9-,13-12-,16-15-/t24-/m0/s1 C26H43N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25778 InChIKey FZWVZFRYSZWJHL-UGLSNKNVSA-M Marvin 26.1 7 2026-09-22 +CPD-25779 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CCSC)C([O-])=O C25H39NO3S -2 Marvin 26.1 7 2026-09-22 +CPD-25779 InChI InChI=1S/C25H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h7-8,10-11,13-14,16-17,23H,3-6,9,12,15,18-22H2,1-2H3,(H,26,27)(H,28,29)/p-2/b8-7-,11-10-,14-13-,17-16-/t23-/m0/s1 C25H39NO3S -2 Marvin 26.1 7 2026-09-22 +CPD-25779 InChIKey WZCXUDQEQOUFRB-CDBDZTKNSA-L Marvin 26.1 7 2026-09-22 +CPD-25780 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C29H39NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25780 InChI InChI=1S/C29H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h6-7,9-10,12-13,15-16,18-20,22-23,27H,2-5,8,11,14,17,21,24-25H2,1H3,(H,30,31)(H,32,33)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25780 InChIKey YHLNAFGXMQKMQX-CYPURTGSSA-L Marvin 26.1 7 2026-09-22 +CPD-25781 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](CO)C([O-])=O C23H35NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25781 InChI InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h6-7,9-10,12-13,15-16,21,25H,2-5,8,11,14,17-20H2,1H3,(H,24,26)(H,27,28)/p-2/b7-6-,10-9-,13-12-,16-15-/t21-/m0/s1 C23H35NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25781 InChIKey FQUVPTVNRMUOPO-UPQKDGGNSA-L Marvin 26.1 7 2026-09-22 +CPD-25782 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1ccc(O)cc1)C([O-])=O C29H39NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25782 InChI InChI=1S/C29H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h6-7,9-10,12-13,15-16,20-23,27,31H,2-5,8,11,14,17-19,24H2,1H3,(H,30,32)(H,33,34)/p-2/b7-6-,10-9-,13-12-,16-15-/t27-/m0/s1 C29H39NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25782 InChIKey QUMCPEFSPGOHMM-CYPURTGSSA-L Marvin 26.1 7 2026-09-22 +CPD-25783 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C31H40N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-25783 InChI InChI=1S/C31H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h6-7,9-10,12-13,15-16,19-22,25,29,32H,2-5,8,11,14,17-18,23-24H2,1H3,(H,33,34)(H,35,36)/p-2/b7-6-,10-9-,13-12-,16-15-/t29-/m0/s1 C31H40N2O3 -2 Marvin 26.1 7 2026-09-22 +CPD-25783 InChIKey NHJHKGJPVQFCSJ-ZUXYRNLBSA-L Marvin 26.1 7 2026-09-22 +CPD-25784 SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=NCCS([O-])(=O)=O C24H47NO4S -2 Marvin 26.1 7 2026-09-22 +CPD-25784 InChI InChI=1S/C24H49NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)25-22-23-30(27,28)29/h2-23H2,1H3,(H,25,26)(H,27,28,29)/p-2 C24H47NO4S -2 Marvin 26.1 7 2026-09-22 +CPD-25784 InChIKey SAIMYQVCHHQQMU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25785 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C22H37N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25785 InChI InChI=1S/C22H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-19(22(27)28)18-20(23)25/h9-10,19H,2-8,11-18H2,1H3,(H2,23,25)(H,24,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H37N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25785 InChIKey MZSJQKKCFOSWBW-VJIACCKLSA-K Marvin 26.1 7 2026-09-22 +CPD-25786 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C22H36NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25786 InChI InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3/b10-9-/t19-/m0/s1 C22H36NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25786 InChIKey XFBKKGFUMFHHHK-VJIACCKLSA-K Marvin 26.1 7 2026-09-22 +CPD-25787 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O C23H39N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25787 InChI InChI=1S/C23H42N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h9-10,20H,2-8,11-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H39N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25787 InChIKey ZHVSXWCIYWYBQP-QJRAZLAKSA-K Marvin 26.1 7 2026-09-22 +CPD-25788 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C23H38NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25788 InChI InChI=1S/C23H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27/h9-10,20H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)(H,28,29)/p-3/b10-9-/t20-/m0/s1 C23H38NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-25788 InChIKey UUFVSGRELDGPGL-QJRAZLAKSA-K Marvin 26.1 7 2026-09-22 +CPD-25789 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C24H40N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25789 InChI InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/p-1/b10-9-/t22-/m0/s1 C24H40N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25789 InChIKey QJFAABXOMYWNGP-DYYZXQNHSA-M Marvin 26.1 7 2026-09-22 +CPD-25790 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=O C24H45N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25790 InChI InChI=1S/C24H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29)/p-1/b10-9-/t22-/m0/s1 C24H45N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25790 InChIKey JJUHWJQHBPFMJW-DYYZXQNHSA-M Marvin 26.1 7 2026-09-22 +CPD-25791 SMILE CCCCCCCC\C=C/CCCCCCCC(O)=N[C@@H](CCSC)C([O-])=O C23H42NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-25791 InChI 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InChI=1S/C27H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h9-10,18-21,25,29H,2-8,11-17,22H2,1H3,(H,28,30)(H,31,32)/p-2/b10-9-/t25-/m0/s1 C27H41NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25793 InChIKey UOIBFJBJAWHQNM-JRUKXMRZSA-L Marvin 26.1 7 2026-09-22 +CPD-25794 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C22H39NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25794 InChI InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/p-2/b11-10-/t19-,21+/m1/s1 C22H39NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25794 InChIKey NEMXEZCVUJCXDQ-PCXBEVNGSA-L Marvin 26.1 7 2026-09-22 +CPD-25795 SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=N[C@@H](CO)C([O-])=O C21H37NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25795 InChI InChI=1S/C21H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h9-10,19,23H,2-8,11-18H2,1H3,(H,22,24)(H,25,26)/p-2/b10-9-/t19-/m0/s1 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C26H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25798 InChI InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/p-1/b10-9- C26H42NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25798 InChIKey QQBPLXNESPTPNU-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +CPD-25799 SMILE CCCCCCCCCCCCCCCC([O-])=NCCc1ccc(O)c(O)c1 C24H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25799 InChI InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(28)25-19-18-21-16-17-22(26)23(27)20-21/h16-17,20,26-27H,2-15,18-19H2,1H3,(H,25,28)/p-1 C24H40NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25799 InChIKey TWJJFOWLTIEYFO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-258 SMILE [O-]c1ccccc1[N+]([O-])=O C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-258 InChI InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H/p-1 C6H4NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-258 InChIKey IQUPABOKLQSFBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25800 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H]([C@@H](C)O)C([O-])=O C20H37NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25800 InChI InChI=1S/C20H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)21-19(17(2)22)20(24)25/h17,19,22H,3-16H2,1-2H3,(H,21,23)(H,24,25)/p-2/t17-,19+/m1/s1 C20H37NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-25800 InChIKey JOIXCEREMHWULC-MJGOQNOKSA-L Marvin 26.1 7 2026-09-22 +CPD-25801 SMILE CCCCCCCCCCCCCCCC(O)=N[C@@H](C)C([O-])=O C19H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25801 InChI InChI=1S/C19H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17(2)19(22)23/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1 C19H36NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25801 InChIKey NRBFOSKZAWRBJI-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +CPD-25802 SMILE CCCCCCCCCCCCCCCC([O-])=N[C@@H](CC([O-])=N)C([O-])=O C20H35N2O4 -3 Marvin 26.1 7 2026-09-22 +CPD-25802 InChI InChI=1S/C20H38N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)22-17(20(25)26)16-18(21)23/h17H,2-16H2,1H3,(H2,21,23)(H,22,24)(H,25,26)/p-3/t17-/m0/s1 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InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-17,19,21,23H,2,5,8-11,14H2,1H3,(H,24,25)/p-1/b6-3-,7-4-,13-12+/t15-,16+,17+,19+/m0/s1 C20H29O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25818 InChIKey CBOMORHDRONZRN-QLOYDKTKSA-M Marvin 26.1 7 2026-09-22 +CPD-25819 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC([O-])=NCCO C22H36NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-25819 InChI InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/p-1/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1 C22H36NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-25819 InChIKey GKKWUSPPIQURFM-IGDGGSTLSA-M Marvin 26.1 7 2026-09-22 +CPD-25820 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC(CO)CO C23H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-25820 InChI InChI=1S/C23H38O7/c1-2-3-6-9-17(26)12-13-20-19(21(27)14-22(20)28)10-7-4-5-8-11-23(29)30-18(15-24)16-25/h4,7,12-13,17-20,22,24-26,28H,2-3,5-6,8-11,14-16H2,1H3/b7-4-,13-12+/t17-,19+,20+,22+/m0/s1 C23H38O7 0 Marvin 26.1 7 2026-09-22 +CPD-25820 InChIKey HJWDPZIOTMUWRW-CXZSOYKBSA-N Marvin 26.1 7 2026-09-22 +CPD-25821 SMILE CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-25821 InChI InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/t26-/m1/s1 C28H56NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-25821 InChIKey MLKLDGSYMHFAOC-AREMUKBSSA-N Marvin 26.1 7 2026-09-22 +CPD-25822 SMILE Nc1cccc2ccccc12 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-25822 InChI InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-25822 InChIKey RUFPHBVGCFYCNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25825 SMILE 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CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C23H32O4 0 Marvin 26.1 7 2026-09-22 +CPD-25827 InChI InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 C23H32O4 0 Marvin 26.1 7 2026-09-22 +CPD-25827 InChIKey VPGRYOFKCNULNK-ACXQXYJUSA-N Marvin 26.1 7 2026-09-22 +CPD-25828 SMILE CCOC(=O)Cc1c[nH]c2ccccc12 C12H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25828 InChI InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 C12H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25828 InChIKey HUDBDWIQSIGUDI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25829 SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-25829 InChI InChI=1S/C26H43NO5/c1-15(4-7-23(30)27-14-24(31)32)18-5-6-19-17-13-22(29)21-12-16(28)8-10-26(21,3)20(17)9-11-25(18,19)2/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/p-2/t15-,16-,17+,18-,19+,20+,21+,22+,25-,26-/m1/s1 C26H41NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-25829 InChIKey SPOIYSFQOFYOFZ-BRDORRHWSA-L Marvin 26.1 7 2026-09-22 +CPD-25830 SMILE OC1COC(O)CO1 C4H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-25830 InChI InChI=1S/C4H8O4/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2 C4H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-25830 InChIKey ATFVTAOSZBVGHC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25833 SMILE [O-]C=NCC([O-])=O C3H3NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25833 InChI InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7)/p-2 C3H3NO3 -2 Marvin 26.1 7 2026-09-22 +CPD-25833 InChIKey UGJBHEZMOKVTIM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25835 SMILE [NH3+]CC[Se][Se]CC[NH3+] C4H14N2Se2 2 Marvin 26.1 7 2026-09-22 +CPD-25835 InChI InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2Se2 2 Marvin 26.1 7 2026-09-22 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InChI=1S/C26H45NO6S/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/p-2/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-/m1/s1 C26H43NO6S -2 Marvin 26.1 7 2026-09-22 +CPD-25837 InChIKey HMXPOCDLAFAFNT-BHYUGXBJSA-L Marvin 26.1 7 2026-09-22 +CPD-25841 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H]1O C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25841 InChI InChI=1S/C20H25N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-12(33)13(7(43-19)2-40-45(35,36)37)44-46(38,39)41-1-6-10(31)11(32)18(42-6)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H7-,21,22,23,24,27,28,34,35,36,37,38,39)/q-1/p-2/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H23N10O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-25841 InChIKey JTVSODQRXUUPSP-INFSMZHSSA-L Marvin 26.1 7 2026-09-22 +CPD-25844 SMILE CC(O)C(C)C([O-])=O C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25844 InChI InChI=1S/C5H10O3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/p-1 C5H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25844 InChIKey VEXDRERIMPLZLU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25849 SMILE CC(C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +CPD-25849 InChI InChI=1S/C7H10O7/c1-3(5(10)11)7(14,6(12)13)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +CPD-25849 InChIKey YNOXCRMFGMSKIJ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-25851 SMILE CC(CCC([O-])=O)C([O-])=O C6H8O4 -2 Marvin 26.1 7 2026-09-22 +CPD-25851 InChI InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2 C6H8O4 -2 Marvin 26.1 7 2026-09-22 +CPD-25851 InChIKey AQYCMVICBNBXNA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-25853 SMILE [O-]C(=O)c1ccoc1 C5H3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25853 InChI InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25853 InChIKey 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C12H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25878 InChI InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25878 InChIKey VSNFQQXVMPSASB-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-25879 SMILE CC(C)CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C12H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25879 InChI InChI=1S/C12H23NO4/c1-9(2)6-12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1 C12H23NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25879 InChIKey IGQBPDJNUXPEMT-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-25880 SMILE Cc1cnc(C)cn1 C6H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-25880 InChI InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3 C6H8N2 0 Marvin 26.1 7 2026-09-22 +CPD-25880 InChIKey LCZUOKDVTBMCMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25881 SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-22 +CPD-25881 InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-22 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InChI=1S/C12H20N4O9S/c1-6(14-8(17)4-3-7(13)10(19)20)9(18)15-12(25-2)5-16(11(12)21)26(22,23)24/h6-7H,3-5,13H2,1-2H3,(H,14,17)(H,15,18)(H,19,20)(H,22,23,24)/p-3/t6-,7-,12-/m1/s1 C12H17N4O9S -3 Marvin 26.1 7 2026-09-22 +CPD-25885 InChIKey MOBOUQJWGBVNCR-NQYJQULFSA-K Marvin 26.1 7 2026-09-22 +CPD-25886 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@@]1(O)CN(C1=O)S([O-])(=O)=O C11H15N4O9S -3 Marvin 26.1 7 2026-09-22 +CPD-25886 InChI InChI=1S/C11H18N4O9S/c1-5(13-7(16)3-2-6(12)9(18)19)8(17)14-11(21)4-15(10(11)20)25(22,23)24/h5-6,21H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,18,19)(H,22,23,24)/p-3/t5-,6-,11-/m1/s1 C11H15N4O9S -3 Marvin 26.1 7 2026-09-22 +CPD-25886 InChIKey PTGVQCYXASEEBD-WHHMAUIRSA-K Marvin 26.1 7 2026-09-22 +CPD-25887 SMILE C[C@@H](N=C([O-])CC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H]1CN(C1=O)S([O-])(=O)=O C11H15N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-25887 InChI InChI=1S/C11H18N4O8S/c1-5(13-8(16)3-2-6(12)11(19)20)9(17)14-7-4-15(10(7)18)24(21,22)23/h5-7H,2-4,12H2,1H3,(H,13,16)(H,14,17)(H,19,20)(H,21,22,23)/p-3/t5-,6-,7+/m1/s1 C11H15N4O8S -3 Marvin 26.1 7 2026-09-22 +CPD-25887 InChIKey IXUFVXPIAKNPRR-QYNIQEEDSA-K Marvin 26.1 7 2026-09-22 +CPD-25889 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD-25889 InChI InChI=1S/C15H21N6O10P/c16-6(1-2-8(22)23)15(26)31-32(27,28)29-3-7-10(24)11(25)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-7,10-11,14,24-25H,1-3,16H2,(H,22,23)(H,27,28)(H2,17,18,19)/p-1/t6-,7-,10-,11-,14-/m1/s1 C15H20N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD-25889 InChIKey KQRQKNUGLKGTSJ-CHGCBGDYSA-M Marvin 26.1 7 2026-09-22 +CPD-25890 SMILE N[C@@H](C[NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H21N7O8P 1 Marvin 26.1 7 2026-09-22 +CPD-25890 InChI InChI=1S/C13H20N7O8P/c14-1-5(15)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,21-22H,1-2,14-15H2,(H,24,25)(H2,16,17,18)/p+1/t5-,6+,8+,9+,12+/m0/s1 C13H21N7O8P 1 Marvin 26.1 7 2026-09-22 +CPD-25890 InChIKey RFSHDQKENCJCFS-MACXSXHHSA-O Marvin 26.1 7 2026-09-22 +CPD-25891 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])[C@H](CO)[NH+]=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)N=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-22 +CPD-25891 InChI InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q;+3/p-5/t19-,20-,21-,22-;/m0./s1 C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-22 +CPD-25891 InChIKey CDMOUODSXHSRTR-JZVQUOAUSA-I Marvin 26.1 7 2026-09-22 +CPD-25892 SMILE 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InChI=1S/C6H7NO3/c7-4-1-3(8)2-5(9)6(4)10/h1-2,8-10H,7H2 C6H7NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25900 InChIKey NJEFJNNVVQVGMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25901 SMILE Nc1cc(O)cc(O)c1 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25901 InChI InChI=1S/C6H7NO2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H,7H2 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25901 InChIKey PDCMTKJRBAZZHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25904 SMILE OC[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H23N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25904 InChI InChI=1S/C20H24N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,23-27H,1-2,5,10-11H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H23N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25904 InChIKey WNBVGSNESTZACV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +CPD-25905 SMILE [NH3+]C[C@H](CCCCN=C(O)c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O C20H25N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-25905 InChI InChI=1S/C20H25N3O6/c21-11-12(23-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-22-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,12,24-27H,1-2,5,10-11,21H2,(H,22,28)(H,23,29)/t12-/m0/s1 C20H25N3O6 0 Marvin 26.1 7 2026-09-22 +CPD-25905 InChIKey QTARRKFUMCSVOF-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +CPD-25906 SMILE OC1C=CC=C(C1O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25906 InChI InChI=1S/C7H8O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,5-6,8-9H,(H,10,11)/p-1 C7H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25906 InChIKey INCSWYKICIYAHB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25907 SMILE Oc1ccc2c(c1)oc1ccccc21 C12H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-25907 InChI InChI=1S/C12H8O2/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7,13H C12H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-25907 InChIKey GOQIZPVZGYUGIA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25908 SMILE Oc1ccc(c(O)c1)-c1cccc(O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-25908 InChI InChI=1S/C12H10O4/c13-7-4-5-8(11(15)6-7)9-2-1-3-10(14)12(9)16/h1-6,13-16H C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-25908 InChIKey ICMQNPUWZFJIFD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25909 SMILE O\C(=C/C=C/C(=O)c1ccc(O)cc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-25909 InChI InChI=1S/C12H10O6/c13-7-4-5-8(11(16)6-7)9(14)2-1-3-10(15)12(17)18/h1-6,13,15-16H,(H,17,18)/p-1/b2-1+,10-3- C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-25909 InChIKey WSENCOAHZQRCSS-BNHHILBFSA-M Marvin 26.1 7 2026-09-22 +CPD-25910 SMILE c1ccsc1 C4H4S 0 Marvin 26.1 7 2026-09-22 +CPD-25910 InChI InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H C4H4S 0 Marvin 26.1 7 2026-09-22 +CPD-25910 InChIKey YTPLMLYBLZKORZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25911 SMILE COC(=O)c1c(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)sc2CCCCCc12 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-25911 InChI InChI=1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)/p-1 C18H13F5NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-25911 InChIKey AVRWEULSKHQETA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25912 SMILE CCOC(=O)c1c(C)c(sc1N=C([O-])c1c(F)c(F)c(F)c(F)c1F)C(N)=O C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25912 InChI InChI=1S/C16H11F5N2O4S/c1-3-27-16(26)5-4(2)12(13(22)24)28-15(5)23-14(25)6-7(17)9(19)11(21)10(20)8(6)18/h3H2,1-2H3,(H2,22,24)(H,23,25)/p-1 C16H10F5N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD-25912 InChIKey ANCBHJKEYPZCTE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25913 SMILE CCc1c(C)sc(N=C([O-])c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C C18H15F5NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-25913 InChI InChI=1S/C18H16F5NO3S/c1-5-8-7(4)28-17(9(8)18(26)27-6(2)3)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h6H,5H2,1-4H3,(H,24,25)/p-1 C18H15F5NO3S -1 Marvin 26.1 7 2026-09-22 +CPD-25913 InChIKey XNOKLPXZAUHFKU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25916 SMILE OC(=NCCCC[C@@H](C=O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C20H21N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25916 InChI InChI=1S/C20H22N2O7/c23-11-12(22-20(29)14-7-4-9-16(25)18(14)27)5-1-2-10-21-19(28)13-6-3-8-15(24)17(13)26/h3-4,6-9,11-12,24-27H,1-2,5,10H2,(H,21,28)(H,22,29)/p-1/t12-/m0/s1 C20H21N2O7 -1 Marvin 26.1 7 2026-09-22 +CPD-25916 InChIKey XROVZKDXIQYDRZ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +CPD-25917 SMILE OC[C@H](CCCCN=C([O-])c1cccc(O)c1O)N=C(O)c1cccnc1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25917 InChI InChI=1S/C19H23N3O5/c23-12-14(22-18(26)13-5-4-9-20-11-13)6-1-2-10-21-19(27)15-7-3-8-16(24)17(15)25/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,27)(H,22,26)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25917 InChIKey XTWYBRSBORTKPF-AWEZNQCLSA-M Marvin 26.1 7 2026-09-22 +CPD-25918 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccnc1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25918 InChI InChI=1S/C18H22N4O3/c23-13-16(22-18(25)15-6-4-9-20-12-15)7-1-2-10-21-17(24)14-5-3-8-19-11-14/h3-6,8-9,11-12,16,23H,1-2,7,10,13H2,(H,21,24)(H,22,25)/p-1/t16-/m0/s1 C18H21N4O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25918 InChIKey REYFHXQKMLBRBN-INIZCTEOSA-M Marvin 26.1 7 2026-09-22 +CPD-25919 SMILE OC[C@H](CCCCN=C(O)c1cccnc1)N=C([O-])c1cccc(O)c1O C19H22N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25919 InChI InChI=1S/C19H23N3O5/c23-12-14(22-19(27)15-7-3-8-16(24)17(15)25)6-1-2-10-21-18(26)13-5-4-9-20-11-13/h3-5,7-9,11,14,23-25H,1-2,6,10,12H2,(H,21,26)(H,22,27)/p-1/t14-/m0/s1 C19H22N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25919 InChIKey JIOFFOHRDKKVHR-AWEZNQCLSA-M Marvin 26.1 7 2026-09-22 +CPD-25920 SMILE OC(=NCCCC[C@H]1COC([O-])=N1)c1cccnc1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25920 InChI InChI=1S/C13H17N3O3/c17-12(10-4-3-6-14-8-10)15-7-2-1-5-11-9-19-13(18)16-11/h3-4,6,8,11H,1-2,5,7,9H2,(H,15,17)(H,16,18)/p-1/t11-/m0/s1 C13H16N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-25920 InChIKey DEJXNEHSTOCMNC-NSHDSACASA-M Marvin 26.1 7 2026-09-22 +CPD-25922 SMILE Cc1ncc(C([O-])=O)c(CO)c1O C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25922 InChI InChI=1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1 C8H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-25922 InChIKey VJZTVPVXKYQRJZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25923 SMILE COc1ccc2C[C@H]3c4cc(OC)c(OC)cc4CC[N+]3(C)Cc2c1OC C22H28NO4 1 Marvin 26.1 7 2026-09-22 +CPD-25923 InChI InChI=1S/C22H28NO4/c1-23-9-8-15-11-20(25-3)21(26-4)12-16(15)18(23)10-14-6-7-19(24-2)22(27-5)17(14)13-23/h6-7,11-12,18H,8-10,13H2,1-5H3/q+1/t18-,23?/m0/s1 C22H28NO4 1 Marvin 26.1 7 2026-09-22 +CPD-25923 InChIKey BMQBFTBKHPYZFM-XNUZUHMRSA-N Marvin 26.1 7 2026-09-22 +CPD-25924 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C([O-])=O C29H41N12O12S -9 Marvin 26.1 7 2026-09-22 +CPD-25924 InChI InChI=1S/C29H50N12O12S/c1-13(23(47)40-18(28(52)53)10-20(31)45)37-26(50)17(9-19(30)44)38-21(46)11-35-27(51)22(14(2)43)41-25(49)16(5-4-7-34-29(32)33)39-24(48)15(36-12-42)6-8-54-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H2,31,45)(H,35,51)(H,36,42)(H,37,50)(H,38,46)(H,39,48)(H,40,47)(H,41,49)(H,52,53)(H4,32,33,34)/p-9/t13-,14+,15-,16-,17-,18-,22-/m0/s1 C29H41N12O12S -9 Marvin 26.1 7 2026-09-22 +CPD-25924 InChIKey QWRZOVPAAPGQRM-JXQJAWPYSA-E Marvin 26.1 7 2026-09-22 +CPD-25925 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=N)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-22 +CPD-25925 InChI InChI=1S/C39H62N17O18PS/c1-16(32(64)54-21(10-24(41)60)38(69)74-75(70,71)72-12-22-28(62)29(63)37(73-22)56-14-49-27-30(42)47-13-48-31(27)56)51-35(67)20(9-23(40)59)52-25(61)11-46-36(68)26(17(2)58)55-34(66)19(5-4-7-45-39(43)44)53-33(65)18(50-15-57)6-8-76-3/h13-22,26,28-29,37,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H2,41,60)(H,46,68)(H,50,57)(H,51,67)(H,52,61)(H,53,65)(H,54,64)(H,55,66)(H,70,71)(H2,42,47,48)(H4,43,44,45)/p-8/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,37+/m0/s1 C39H54N17O18PS -8 Marvin 26.1 7 2026-09-22 +CPD-25925 InChIKey JIIVNUUEPKNHGW-IBVPZORMSA-F Marvin 26.1 7 2026-09-22 +CPD-25926 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC([O-])=NC1=O C29H40N12O11S -8 Marvin 26.1 7 2026-09-22 +CPD-25926 InChI InChI=1S/C29H48N12O11S/c1-13(23(47)39-18-10-20(45)40-27(18)51)36-26(50)17(9-19(30)44)37-21(46)11-34-28(52)22(14(2)43)41-25(49)16(5-4-7-33-29(31)32)38-24(48)15(35-12-42)6-8-53-3/h12-18,22,43H,4-11H2,1-3H3,(H2,30,44)(H,34,52)(H,35,42)(H,36,50)(H,37,46)(H,38,48)(H,39,47)(H,41,49)(H4,31,32,33)(H,40,45,51)/p-8/t13-,14+,15-,16-,17-,18?,22-/m0/s1 C29H40N12O11S -8 Marvin 26.1 7 2026-09-22 +CPD-25926 InChIKey FNTAIRHWYIGLST-UCPFXJCYSA-F Marvin 26.1 7 2026-09-22 +CPD-25927 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=NC1CC(=O)N(C1=O)P([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-22 +CPD-25927 InChI InChI=1S/C39H60N17O17PS/c1-16(32(64)53-21-10-25(61)56(37(21)69)74(70,71)72-12-22-28(62)29(63)38(73-22)55-14-48-27-30(41)46-13-47-31(27)55)50-35(67)20(9-23(40)59)51-24(60)11-45-36(68)26(17(2)58)54-34(66)19(5-4-7-44-39(42)43)52-33(65)18(49-15-57)6-8-75-3/h13-22,26,28-29,38,58,62-63H,4-12H2,1-3H3,(H2,40,59)(H,45,68)(H,49,57)(H,50,67)(H,51,60)(H,52,65)(H,53,64)(H,54,66)(H,70,71)(H2,41,46,47)(H4,42,43,44)/p-7/t16-,17+,18-,19-,20-,21?,22+,26-,28+,29+,38+/m0/s1 C39H53N17O17PS -7 Marvin 26.1 7 2026-09-22 +CPD-25927 InChIKey ZZHOUBDMESIHBD-VOKCRYGESA-G Marvin 26.1 7 2026-09-22 +CPD-25928 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-22 +CPD-25928 InChI InChI=1S/C39H62N17O18PS/c1-16(32(65)53-21(10-25(61)62)36(69)55-75(71,72)73-12-22-28(63)29(64)38(74-22)56-14-48-27-30(41)46-13-47-31(27)56)50-35(68)20(9-23(40)59)51-24(60)11-45-37(70)26(17(2)58)54-34(67)19(5-4-7-44-39(42)43)52-33(66)18(49-15-57)6-8-76-3/h13-22,26,28-29,38,58,63-64H,4-12H2,1-3H3,(H2,40,59)(H,45,70)(H,49,57)(H,50,68)(H,51,60)(H,52,66)(H,53,65)(H,54,67)(H,61,62)(H2,41,46,47)(H4,42,43,44)(H2,55,69,71,72)/p-9/t16-,17+,18-,19-,20-,21-,22+,26-,28+,29+,38+/m0/s1 C39H53N17O18PS -9 Marvin 26.1 7 2026-09-22 +CPD-25928 InChIKey LFNBEKDDLUPSTD-KOKHJQGQSA-E Marvin 26.1 7 2026-09-22 +CPD-25929 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=N[C@@H](CC([O-])=O)C([O-])=NP(=O)(OCC[C@H]([NH3+])C([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-22 +CPD-25929 InChI InChI=1S/C43H69N18O20PS/c1-18(55-38(73)23(11-26(45)64)56-27(65)13-50-40(75)29(19(2)63)59-37(72)22(5-4-8-49-43(47)48)57-36(71)21(54-17-62)7-10-83-3)35(70)58-24(12-28(66)67)39(74)60-82(78,79-9-6-20(44)42(76)77)80-14-25-31(68)32(69)41(81-25)61-16-53-30-33(46)51-15-52-34(30)61/h15-25,29,31-32,41,63,68-69H,4-14,44H2,1-3H3,(H2,45,64)(H,50,75)(H,54,62)(H,55,73)(H,56,65)(H,57,71)(H,58,70)(H,59,72)(H,66,67)(H,76,77)(H2,46,51,52)(H4,47,48,49)(H,60,74,78)/p-8/t18-,19+,20-,21-,22-,23-,24-,25+,29-,31+,32+,41+,82?/m0/s1 C43H61N18O20PS -8 Marvin 26.1 7 2026-09-22 +CPD-25929 InChIKey DGNUJEXEBFHTEJ-MFPFWJOFSA-F Marvin 26.1 7 2026-09-22 +CPD-25930 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(=O)(OCCC[NH3+])N=C([O-])[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C17H28N8O9P 1 Marvin 26.1 7 2026-09-22 +CPD-25930 InChI InChI=1S/C17H27N8O9P/c18-2-1-3-32-35(31,24-16(30)8(19)4-10(26)27)33-5-9-12(28)13(29)17(34-9)25-7-23-11-14(20)21-6-22-15(11)25/h6-9,12-13,17,28-29H,1-5,18-19H2,(H,26,27)(H2,20,21,22)(H,24,30,31)/p+1/t8-,9+,12+,13+,17+,35?/m0/s1 C17H28N8O9P 1 Marvin 26.1 7 2026-09-22 +CPD-25930 InChIKey CBRVFFLBHDTTIM-AYDCQREWSA-O Marvin 26.1 7 2026-09-22 +CPD-25931 SMILE CSCC[C@H](N=C[O-])C([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=NCC([O-])=N[C@@H](CC([O-])=N)C([O-])=N[C@@H](C)C([O-])=O C25H37N10O10S -7 Marvin 26.1 7 2026-09-22 +CPD-25931 InChI InChI=1S/C25H44N10O10S/c1-12(24(44)45)32-22(42)16(9-17(26)38)33-18(39)10-30-23(43)19(13(2)37)35-21(41)15(5-4-7-29-25(27)28)34-20(40)14(31-11-36)6-8-46-3/h11-16,19,37H,4-10H2,1-3H3,(H2,26,38)(H,30,43)(H,31,36)(H,32,42)(H,33,39)(H,34,40)(H,35,41)(H,44,45)(H4,27,28,29)/p-7/t12-,13+,14-,15-,16-,19-/m0/s1 C25H37N10O10S -7 Marvin 26.1 7 2026-09-22 +CPD-25931 InChIKey XEHOZBJNOYIPJU-AOWFHFJHSA-G Marvin 26.1 7 2026-09-22 +CPD-25932 SMILE [O-]C(=O)CCCCCCCC\C=C\C([O-])=O C12H18O4 -2 Marvin 26.1 7 2026-09-22 +CPD-25932 InChI InChI=1S/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7+ C12H18O4 -2 Marvin 26.1 7 2026-09-22 +CPD-25932 InChIKey MAZWDMBCPDUFDJ-VQHVLOKHSA-L Marvin 26.1 7 2026-09-22 +CPD-25934 SMILE OOC(CCCCCCCC([O-])=O)\C=C\C=O C12H19O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25934 InChI InChI=1S/C12H20O5/c13-10-6-8-11(17-16)7-4-2-1-3-5-9-12(14)15/h6,8,10-11,16H,1-5,7,9H2,(H,14,15)/p-1/b8-6+ C12H19O5 -1 Marvin 26.1 7 2026-09-22 +CPD-25934 InChIKey KVBXTYVVYKUGIO-SOFGYWHQSA-M Marvin 26.1 7 2026-09-22 +CPD-25935 SMILE [O-]C(=O)CCCCCCCC1OC1CC=O C12H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25935 InChI InChI=1S/C12H20O4/c13-9-8-11-10(16-11)6-4-2-1-3-5-7-12(14)15/h9-11H,1-8H2,(H,14,15)/p-1 C12H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25935 InChIKey AZDFNKCFWMIGBN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25936 SMILE CC([O-])=NCCCOP(=O)(OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)N=C([O-])[C@@H]([NH3+])CC([O-])=O C19H28N8O10P -1 Marvin 26.1 7 2026-09-22 +CPD-25936 InChI InChI=1S/C19H29N8O10P/c1-9(28)22-3-2-4-35-38(34,26-18(33)10(20)5-12(29)30)36-6-11-14(31)15(32)19(37-11)27-8-25-13-16(21)23-7-24-17(13)27/h7-8,10-11,14-15,19,31-32H,2-6,20H2,1H3,(H,22,28)(H,29,30)(H2,21,23,24)(H,26,33,34)/p-1/t10-,11+,14+,15+,19+,38?/m0/s1 C19H28N8O10P -1 Marvin 26.1 7 2026-09-22 +CPD-25936 InChIKey SRGGWDBELHSPRT-SKKKTQAZSA-M Marvin 26.1 7 2026-09-22 +CPD-25937 SMILE CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C C41H66O13 0 Marvin 26.1 7 2026-09-22 +CPD-25937 InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1 C41H66O13 0 Marvin 26.1 7 2026-09-22 +CPD-25937 InChIKey RFCWHQNNCOJYTR-IRCAEPKSSA-N Marvin 26.1 7 2026-09-22 +CPD-25938 SMILE CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C21H31O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25938 InChI InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/p-1/t15-,16+,17-,18-,19-,20-,21-/m0/s1 C21H31O6S -1 Marvin 26.1 7 2026-09-22 +CPD-25938 InChIKey OMOKWYAQVYBHMG-TVWVXWENSA-M Marvin 26.1 7 2026-09-22 +CPD-25939 SMILE [NH3+][C@@H](Cc1ccc(O)c(Br)c1)C([O-])=O C9H10BrNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25939 InChI InChI=1S/C9H10BrNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10BrNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25939 InChIKey HGWOSUKIFQMEIF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-25940 SMILE [NH3+][C@@H](Cc1ccc(O)c(Cl)c1)C([O-])=O C9H10ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25940 InChI InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD-25940 InChIKey ACWBBAGYTKWBCD-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-25941 SMILE CC(=C)CCO C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD-25941 InChI InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD-25941 InChIKey CPJRRXSHAYUTGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25942 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25942 InChI InChI=1S/C27H33NO7/c1-25(2)20(35-25)13-15-26(3,31)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25942 InChIKey OKZFFGYDLFOKMX-RPJCIHFCSA-N Marvin 26.1 7 2026-09-22 +CPD-25943 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(\C)=C\CC3OC3(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25943 InChI InChI=1S/C27H31NO6/c1-16(7-15-21-26(2,3)34-21)6-8-17-9-14-20-22(23(17)29)27(31,24(33-5)25(30)28-20)18-10-12-19(32-4)13-11-18/h6-14,21,24,29,31H,15H2,1-5H3,(H,28,30)/b8-6+,16-7+/t21?,24-,27+/m0/s1 C27H31NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25943 InChIKey BJXAHPRMTWSZRG-MKGCGASNSA-N Marvin 26.1 7 2026-09-22 +CPD-25944 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)(O)CCC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25944 InChI InChI=1S/C27H33NO6/c1-17(2)7-6-15-26(3,31)16-14-18-8-13-21-22(23(18)29)27(32,24(34-5)25(30)28-21)19-9-11-20(33-4)12-10-19/h7-14,16,24,29,31-32H,6,15H2,1-5H3,(H,28,30)/b16-14+/t24-,26?,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25944 InChIKey MVLMGUZQNIKFDI-VQVNFTCJSA-N Marvin 26.1 7 2026-09-22 +CPD-25945 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C(C)=C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25945 InChI InChI=1S/C22H23NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5-12,20,24,26H,1H2,2-4H3,(H,23,25)/b6-5+/t20-,22+/m0/s1 C22H23NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25945 InChIKey QBZBACCGHXCJIP-KJXQILNXSA-N Marvin 26.1 7 2026-09-22 +CPD-25946 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(CC=C(C)C)c(O)c2[C@]1(O)c1ccc(OC)cc1 C22H25NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25946 InChI InChI=1S/C22H25NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5,7-12,20,24,26H,6H2,1-4H3,(H,23,25)/t20-,22+/m0/s1 C22H25NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25946 InChIKey ZRZQXSGEIJXJEO-RBBKRZOGSA-N Marvin 26.1 7 2026-09-22 +CPD-25947 SMILE CO[C@H]1C([O-])=[NH+]c2cccc(O)c2[C@]1(O)c1ccc(OC)cc1 C17H17NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25947 InChI InChI=1S/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/t15-,17+/m0/s1 C17H17NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25947 InChIKey RKXDYKMWUHSLGF-DOTOQJQBSA-N Marvin 26.1 7 2026-09-22 +CPD-25948 SMILE CO[C@H]1C([O-])=[NH+]c2ccccc2[C@]1(O)c1ccc(OC)cc1 C17H17NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25948 InChI InChI=1S/C17H17NO4/c1-21-12-9-7-11(8-10-12)17(20)13-5-3-4-6-14(13)18-16(19)15(17)22-2/h3-10,15,20H,1-2H3,(H,18,19)/t15-,17+/m0/s1 C17H17NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25948 InChIKey VCKUOSKDXLTBDG-DOTOQJQBSA-N Marvin 26.1 7 2026-09-22 +CPD-25949 SMILE COc1ccc(cc1)[C@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25949 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16+/m0/s1 C16H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25949 InChIKey VJLVPUFVTPJHDI-GOEBONIOSA-N Marvin 26.1 7 2026-09-22 +CPD-25953 SMILE N1C=CC=CC=[NH+]1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25953 InChI InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25953 InChIKey LRANPJDWHYRCER-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25954 SMILE N1C=CC=C[NH+]=C1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25954 InChI InChI=1S/C5H6N2/c1-2-4-7-5-6-3-1/h1-5H,(H,6,7)/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25954 InChIKey JPPREFOETTUXDK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25955 SMILE N1C=CC=[NH+]C=C1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25955 InChI InChI=1S/C5H6N2/c1-2-6-4-5-7-3-1/h1-6H/p+1 C5H7N2 1 Marvin 26.1 7 2026-09-22 +CPD-25955 InChIKey POXWDTQUDZUOGP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-25956 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O3)C(C)(C)O)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25956 InChI InChI=1S/C27H33NO7/c1-25(2,31)20-13-15-26(3,35-20)14-12-16-6-11-19-21(22(16)29)27(32,23(34-5)24(30)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29,31-32H,13,15H2,1-5H3,(H,28,30)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25956 InChIKey UUEDXFOVEZEJLQ-RPJCIHFCSA-N Marvin 26.1 7 2026-09-22 +CPD-25957 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(C)(C)C(O)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25957 InChI InChI=1S/C27H33NO7/c1-25(2)14-15-26(3,35-24(25)31)13-12-16-6-11-19-20(21(16)29)27(32,22(34-5)23(30)28-19)17-7-9-18(33-4)10-8-17/h6-13,22,24,29,31-32H,14-15H2,1-5H3,(H,28,30)/b13-12+/t22-,24?,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25957 InChIKey XEODWAJPLQOYPN-XARLSHHXSA-N Marvin 26.1 7 2026-09-22 +CPD-25958 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25958 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26+,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25958 InChIKey CVWJKBJRSZXDIW-WIAMJCSFSA-N Marvin 26.1 7 2026-09-22 +CPD-25960 SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-25960 InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-25960 InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25961 SMILE COc1ccc(cc1)[C@@]1(O)[C@@H](O)C([O-])=[NH+]c2ccccc12 C16H15NO4 0 Marvin 26.1 7 2026-09-22 +CPD-25961 InChI InChI=1S/C16H15NO4/c1-21-11-8-6-10(7-9-11)16(20)12-4-2-3-5-13(12)17-15(19)14(16)18/h2-9,14,18,20H,1H3,(H,17,19)/t14-,16-/m0/s1 C16H15NO4 0 Marvin 26.1 7 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CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\[C@@]3(C)CCC(C)(C)CO3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25966 InChI InChI=1S/C27H33NO6/c1-25(2)14-15-26(3,34-16-25)13-12-17-6-11-20-21(22(17)29)27(31,23(33-5)24(30)28-20)18-7-9-19(32-4)10-8-18/h6-13,23,29,31H,14-16H2,1-5H3,(H,28,30)/b13-12+/t23-,26-,27+/m0/s1 C27H33NO6 0 Marvin 26.1 7 2026-09-22 +CPD-25966 InChIKey CVWJKBJRSZXDIW-NURUMYOOSA-N Marvin 26.1 7 2026-09-22 +CPD-25969 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25969 InChI InChI=1S/C27H31NO5/c1-17(2)7-6-15-26(3)16-14-18-8-13-21-22(23(18)33-26)27(30,24(32-5)25(29)28-21)19-9-11-20(31-4)12-10-19/h7-14,16,24,30H,6,15H2,1-5H3,(H,28,29)/t24-,26-,27+/m0/s1 C27H31NO5 0 Marvin 26.1 7 2026-09-22 +CPD-25969 InChIKey CPWPNTRWIIAFEG-DOEKTCAHSA-N Marvin 26.1 7 2026-09-22 +CPD-25970 SMILE CO[C@H]1C([O-])=[NH+]c2ccc3C=C[C@@](C)(CCC=C(C)C)Oc3c2[C@]1(O)c1ccc(OC)cc1 C27H31NO5 0 Marvin 26.1 7 2026-09-22 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InChIKey JGSQZCHIKVHDQV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25975 SMILE CN1[C@@H](CCc2ccccc2)C([O-])=[NH+]c2ccccc2C1=O C18H18N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25975 InChI InChI=1S/C18H18N2O2/c1-20-16(12-11-13-7-3-2-4-8-13)17(21)19-15-10-6-5-9-14(15)18(20)22/h2-10,16H,11-12H2,1H3,(H,19,21)/t16-/m0/s1 C18H18N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-25975 InChIKey SOFQQKCHVVNLSC-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +CPD-25976 SMILE CN1C(CCc2ccccc2)=Nc2ccccc2C1=O C17H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25976 InChI InChI=1S/C17H16N2O/c1-19-16(12-11-13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17(19)20/h2-10H,11-12H2,1H3 C17H16N2O 0 Marvin 26.1 7 2026-09-22 +CPD-25976 InChIKey XUVVZSSPYULLJW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-25977 SMILE OC(=O)C1=C[N-]c2ccccc2C1=O C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25977 InChI InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H2,11,12,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25977 InChIKey CVXCNANTLDZRHA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25978 SMILE OC[C@H](O)C([O-])=O C3H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25978 InChI InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/p-1/t2-/m0/s1 C3H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD-25978 InChIKey RBNPOMFGQQGHHO-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-25979 SMILE CCN1C=C(C([O-])=O)C(=O)c2ccc(Cl)cc12 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25979 InChI InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-4-3-7(13)5-10(8)14/h3-6H,2H2,1H3,(H,16,17)/p-1 C12H9ClNO3 -1 Marvin 26.1 7 2026-09-22 +CPD-25979 InChIKey QZUCTUIUIAGUSQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-25980 SMILE CO[C@H]1C([O-])=[NH+]c2ccc(\C=C\C3(C)CCC(O)C(C)(C)O3)c(O)c2[C@]1(O)c1ccc(OC)cc1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25980 InChI InChI=1S/C27H33NO7/c1-25(2)20(29)13-15-26(3,35-25)14-12-16-6-11-19-21(22(16)30)27(32,23(34-5)24(31)28-19)17-7-9-18(33-4)10-8-17/h6-12,14,20,23,29-30,32H,13,15H2,1-5H3,(H,28,31)/b14-12+/t20?,23-,26?,27+/m0/s1 C27H33NO7 0 Marvin 26.1 7 2026-09-22 +CPD-25980 InChIKey UTNVYRJWGOKFBF-RPJCIHFCSA-N Marvin 26.1 7 2026-09-22 +CPD-25981 SMILE CCCCCCCC[C@@H]1N=C([O-])C[C@@H]1O C12H22NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25981 InChI InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-10-11(14)9-12(15)13-10/h10-11,14H,2-9H2,1H3,(H,13,15)/p-1/t10-,11-/m0/s1 C12H22NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25981 InChIKey HLYBPMLJKZRUIZ-QWRGUYRKSA-M Marvin 26.1 7 2026-09-22 +CPD-25982 SMILE CCCCCC\C=C/CC[C@@H]1N=C([O-])C[C@@H]1O C14H24NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25982 InChI InChI=1S/C14H25NO2/c1-2-3-4-5-6-7-8-9-10-12-13(16)11-14(17)15-12/h7-8,12-13,16H,2-6,9-11H2,1H3,(H,15,17)/p-1/b8-7-/t12-,13-/m0/s1 C14H24NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-25982 InChIKey ZIRPPNXTWNUKCW-YHQHFJRFSA-M Marvin 26.1 7 2026-09-22 +CPD-25983 SMILE CCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C14H29NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25983 InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-10-12(15)13(16)11-14(17)18/h12-13,16H,2-11,15H2,1H3,(H,17,18)/t12-,13-/m0/s1 C14H29NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25983 InChIKey HPENPQAENXGZGR-STQMWFEESA-N Marvin 26.1 7 2026-09-22 +CPD-25984 SMILE [NH3+][C@@H](CCCCCCCCCCC=C)[C@@H](O)CC([O-])=O C16H31NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25984 InChI InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h2,14-15,18H,1,3-13,17H2,(H,19,20)/t14-,15-/m0/s1 C16H31NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25984 InChIKey RBJSXXZNFQWYBV-GJZGRUSLSA-N Marvin 26.1 7 2026-09-22 +CPD-25985 SMILE CCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C12H25NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25985 InChI InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-8-10(13)11(14)9-12(15)16/h10-11,14H,2-9,13H2,1H3,(H,15,16)/t10-,11-/m0/s1 C12H25NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25985 InChIKey HEQCNSONTUMANF-QWRGUYRKSA-N Marvin 26.1 7 2026-09-22 +CPD-25986 SMILE CCCCCCCCCCCC[C@H]([NH3+])[C@@H](O)CC([O-])=O C16H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25986 InChI InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14(17)15(18)13-16(19)20/h14-15,18H,2-13,17H2,1H3,(H,19,20)/t14-,15-/m0/s1 C16H33NO3 0 Marvin 26.1 7 2026-09-22 +CPD-25986 InChIKey XWKYBYBOBIGPCY-GJZGRUSLSA-N Marvin 26.1 7 2026-09-22 +CPD-25987 SMILE CCCCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C16H33NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25987 InChI InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)/t15-/m0/s1 C16H33NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25987 InChIKey XELWBYCKQCNAGY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +CPD-25988 SMILE CCCCCCCCCCCC[C@H]([NH3+])C([O-])=O C14H29NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25988 InChI InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13H,2-12,15H2,1H3,(H,16,17)/t13-/m0/s1 C14H29NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25988 InChIKey BVXKPGXJOLWHFI-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +CPD-25989 SMILE CCCCCCCCCC[C@H]([NH3+])C([O-])=O C12H25NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25989 InChI InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1 C12H25NO2 0 Marvin 26.1 7 2026-09-22 +CPD-25989 InChIKey QUBNFZFTFXTLKH-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +CPD-25991 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCNC(N)=[NH2+] C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-25991 InChI InChI=1S/C26H45N10O17P3S/c1-26(2,20(40)23(41)31-7-5-15(37)30-8-9-57-16(38)4-3-6-32-25(28)29)11-50-56(47,48)53-55(45,46)49-10-14-19(52-54(42,43)44)18(39)24(51-14)36-13-35-17-21(27)33-12-34-22(17)36/h12-14,18-20,24,39-40H,3-11H2,1-2H3,(H,30,37)(H,31,41)(H,45,46)(H,47,48)(H2,27,33,34)(H4,28,29,32)(H2,42,43,44)/p-4/t14-,18-,19-,20+,24-/m1/s1 C26H41N10O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-25991 InChIKey NTVQPFPOYQBNGP-CITAKDKDSA-J Marvin 26.1 7 2026-09-22 +CPD-25992 SMILE C[C@@H](CCC\C=C\CCCNC(N)=[NH2+])[C@@H]1OC(=O)\C(C)=C\C=C\[C@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@H](C[C@@H](O)[C@@H]2O)C[C@H](C[C@H](O)C[C@@H](O)C[C@H](O)\C(C)=C\C=C\[C@H]1C)OC(=O)CC([O-])=O C55H93N3O17 0 Marvin 26.1 7 2026-09-22 +CPD-25992 InChI InChI=1S/C55H93N3O17/c1-32-17-14-19-36(5)51(35(4)16-12-10-8-9-11-13-23-58-54(56)57)74-53(71)37(6)20-15-18-33(2)45(63)29-46(64)38(7)43(61)22-21-34(3)48(66)31-55(72)52(70)47(65)28-42(75-55)27-41(73-50(69)30-49(67)68)25-39(59)24-40(60)26-44(32)62/h8-9,14-15,17-20,33-36,38-48,51-52,59-66,70,72H,10-13,16,21-31H2,1-7H3,(H,67,68)(H4,56,57,58)/b9-8+,18-15+,19-14+,32-17+,37-20+/t33-,34-,35-,36+,38-,39+,40+,41-,42-,43+,44-,45-,46-,47+,48-,51-,52-,55+/m0/s1 C55H93N3O17 0 Marvin 26.1 7 2026-09-22 +CPD-25992 InChIKey UVUPYXTUQSCQRV-DFIBHIQRSA-N Marvin 26.1 7 2026-09-22 +CPD-25994 SMILE Nc1ccccc1C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C17H19N6O8P 0 Marvin 26.1 7 2026-09-22 +CPD-25994 InChI 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InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/p-2/b2-1- C6H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-294 InChIKey SOXXPQLIZIPMIZ-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +CPD-296 SMILE [O-]C(=O)CCCC[C@@H](S)CCS C8H15O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-296 InChI InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H15O2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-296 InChIKey IZFHEQBZOYJLPK-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +CPD-2961 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H10O10P -3 Marvin 26.1 7 2026-09-22 +CPD-2961 InChI InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3-,4+,5-/m1/s1 C6H10O10P -3 Marvin 26.1 7 2026-09-22 +CPD-2961 InChIKey BIRSGZKFKXLSJQ-SQOUGZDYSA-K Marvin 26.1 7 2026-09-22 +CPD-298 SMILE C[NH2+][C@@H](C)C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-298 InChI InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-298 InChIKey GDFAOVXKHJXLEI-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-2982 SMILE Oc1cc2O\C(=C/c3ccc(O)c(O)c3)C(=O)c2c(O)c1 C15H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-2982 InChI InChI=1S/C15H10O6/c16-8-5-11(19)14-12(6-8)21-13(15(14)20)4-7-1-2-9(17)10(18)3-7/h1-6,16-19H/b13-4- C15H10O6 0 Marvin 26.1 7 2026-09-22 +CPD-2982 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-22 +CPD-299 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-299 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD-299 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD-3 SMILE O.O.O.O.[Mo] H8MoO4 0 Marvin 26.1 7 2026-09-22 +CPD-3 InChI InChI=1S/Mo.4H2O/h;4*1H2 H8MoO4 0 Marvin 26.1 7 2026-09-22 +CPD-3 InChIKey TVAATYMJWZHIQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-30 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-30 InChI InChI=1S/C6H11NO2/c1-6(9)7-4-2-3-5-8/h5H,2-4H2,1H3,(H,7,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-30 InChIKey DDSLGZOYEPKPSJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-3001 SMILE Oc1cc2O\C(=C/c3cc(O)c(O)c(O)c3)C(=O)c2c(O)c1 C15H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-3001 InChI InChI=1S/C15H10O7/c16-7-4-8(17)13-11(5-7)22-12(15(13)21)3-6-1-9(18)14(20)10(19)2-6/h1-5,16-20H/b12-3- C15H10O7 0 Marvin 26.1 7 2026-09-22 +CPD-3001 InChIKey ACAAVKGSTVOIQB-BASWHVEKSA-N Marvin 26.1 7 2026-09-22 +CPD-301 SMILE OC(CCCCC([O-])=O)(CC([O-])=O)C([O-])=O C9H11O7 -3 Marvin 26.1 7 2026-09-22 +CPD-301 InChI InChI=1S/C9H14O7/c10-6(11)3-1-2-4-9(16,8(14)15)5-7(12)13/h16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)/p-3/t9-/m1/s1 C9H11O7 -3 Marvin 26.1 7 2026-09-22 +CPD-301 InChIKey YNPKOQYWJZNZGP-SECBINFHSA-K Marvin 26.1 7 2026-09-22 +CPD-302 SMILE [NH3+][C@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-302 InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m1/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-302 InChIKey CKLJMWTZIZZHCS-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +CPD-3021 SMILE Oc1cc(O)c(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-3021 InChI InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/b4-2+ C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-3021 InChIKey CRBYNQCDRNZCNX-DUXPYHPUSA-N Marvin 26.1 7 2026-09-22 +CPD-303 SMILE [NH3+]C1CCCCC1 C6H14N 1 Marvin 26.1 7 2026-09-22 +CPD-303 InChI InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2/p+1 C6H14N 1 Marvin 26.1 7 2026-09-22 +CPD-303 InChIKey PAFZNILMFXTMIY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-304 SMILE C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-304 InChI InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/p+1/t6-/m0/s1 C7H17N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-304 InChIKey PQNASZJZHFPQLE-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +CPD-3041 SMILE Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1 C15H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-3041 InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ C15H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-3041 InChIKey DXDRHHKMWQZJHT-FPYGCLRLSA-N Marvin 26.1 7 2026-09-22 +CPD-305 SMILE C[C@@H]([NH2+]CCS([O-])(=O)=O)C([O-])=O C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-305 InChI InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)/p-1/t4-/m1/s1 C5H10NO5S -1 Marvin 26.1 7 2026-09-22 +CPD-305 InChIKey VHYQDLYSULDZSO-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-306 SMILE C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-306 InChI InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1 C9H18N2O4 0 Marvin 26.1 7 2026-09-22 +CPD-306 InChIKey ZZYYVZYAZCMNPG-RQJHMYQMSA-N Marvin 26.1 7 2026-09-22 +CPD-3061 SMILE Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 C15H12O4 0 Marvin 26.1 7 2026-09-22 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C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-309 InChI InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6+/m1/s1 C9H18N4O4 0 Marvin 26.1 7 2026-09-22 +CPD-309 InChIKey IMXSCCDUAFEIOE-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +CPD-31 SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-31 InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-31 InChIKey XFTRTWQBIOMVPK-RXMQYKEDSA-L Marvin 26.1 7 2026-09-22 +CPD-310 SMILE CC([NH2+]C(C)C([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-310 InChI InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11)/p-1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-310 InChIKey FIOHTMQGSFVHEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-311 SMILE C[C@@H]([NH2+]CCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-311 InChI InChI=1S/C6H11NO4/c1-4(6(10)11)7-3-2-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-311 InChIKey OAWHMSFCLIYBHE-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-312 SMILE C[C@@H]([NH2+]CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-312 InChI InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-312 InChIKey XYUPSBLFPTWJLC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +CPD-313 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-22 +CPD-313 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-22 +CPD-313 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-3141 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-3141 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-3141 InChIKey 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InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2/t2-/m0/s1 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +CPD-367 InChIKey CQQGIWJSICOUON-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +CPD-368 SMILE OC[C@@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-368 InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +CPD-368 InChIKey CUOKHACJLGPRHD-YVZJFKFKSA-N Marvin 26.1 7 2026-09-22 +CPD-3681 SMILE CCCCC[NH3+] C5H14N 1 Marvin 26.1 7 2026-09-22 +CPD-3681 InChI InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1 C5H14N 1 Marvin 26.1 7 2026-09-22 +CPD-3681 InChIKey DPBLXKKOBLCELK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-3682 SMILE NCC[NH3+] C2H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-3682 InChI InChI=1S/C2H8N2/c3-1-2-4/h1-4H2/p+1 C2H9N2 1 Marvin 26.1 7 2026-09-22 +CPD-3682 InChIKey PIICEJLVQHRZGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-3683 SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 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CCCCCCC([NH3+])C([O-])=O C8H17NO2 0 Marvin 26.1 7 2026-09-22 +CPD-3687 InChI InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) C8H17NO2 0 Marvin 26.1 7 2026-09-22 +CPD-3687 InChIKey AKVBCGQVQXPRLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-369 SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-369 InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-369 InChIKey FBPFZTCFMRRESA-UNTFVMJOSA-N Marvin 26.1 7 2026-09-22 +CPD-37 SMILE O[C@@H](CC(=O)C([O-])=O)[C@@H](O)C=O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-37 InChI InChI=1S/C6H8O6/c7-2-5(10)3(8)1-4(9)6(11)12/h2-3,5,8,10H,1H2,(H,11,12)/p-1/t3-,5-/m0/s1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +CPD-37 InChIKey IMUGYKFHMJLTOU-UCORVYFPSA-M Marvin 26.1 7 2026-09-22 +CPD-370 SMILE CC([O-])=N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C8H13NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-370 InChI InChI=1S/C8H15NO7/c1-3(11)9-5(8(15)16)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,15,16)/p-2/t4-,5-,6-,7-/m1/s1 C8H13NO7 -2 Marvin 26.1 7 2026-09-22 +CPD-370 InChIKey LZKNVSNNPRQZJB-DBRKOABJSA-L Marvin 26.1 7 2026-09-22 +CPD-3703 SMILE CCOP(=O)(OCC)OCC C6H15O4P 0 Marvin 26.1 7 2026-09-22 +CPD-3703 InChI InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 C6H15O4P 0 Marvin 26.1 7 2026-09-22 +CPD-3703 InChIKey DQWPFSLDHJDLRL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-3705 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-3705 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-3705 InChIKey QDFHPFSBQFLLSW-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-3706 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H]1O C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-3706 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O7P -1 Marvin 26.1 7 2026-09-22 +CPD-3706 InChIKey LNQVTSROQXJCDD-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 +CPD-3707 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CO)[C@H]2OP([O-])(=O)O[C@@H]12 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +CPD-3707 InChI InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 C10H12N5O6P 0 Marvin 26.1 7 2026-09-22 +CPD-3707 InChIKey KMYWVDDIPVNLME-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CPD-3708 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3708 InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3708 InChIKey YZCGYJWUXKKRIR-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +CPD-3709 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-3709 InChI InChI=1S/C10H11N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H3-,11,13,14,17,18,19)/q-1/p-1/t3-,5-,6-,9-/m1/s1 C10H10N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-3709 InChIKey MRXFVIHINIUFRU-UUOKFMHZSA-M Marvin 26.1 7 2026-09-22 +CPD-371 SMILE CCCCCCCC=O C8H16O 0 Marvin 26.1 7 2026-09-22 +CPD-371 InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3 C8H16O 0 Marvin 26.1 7 2026-09-22 +CPD-371 InChIKey NUJGJRNETVAIRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-3710 SMILE OC[C@H]1O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3710 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3710 InChIKey YQUAKORMLHPSLZ-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +CPD-3711 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3711 InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H11N3O8P -3 Marvin 26.1 7 2026-09-22 +CPD-3711 InChIKey UOOOPKANIPLQPU-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +CPD-3713 SMILE OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +CPD-3713 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +CPD-3713 InChIKey NMPZCCZXCOMSDQ-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +CPD-372 SMILE OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-372 InChI InChI=1S/C5H13O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3-9H,1-2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H11O8P -2 Marvin 26.1 7 2026-09-22 +CPD-372 InChIKey VJDOAZKNBQCAGE-LMVFSUKVSA-L Marvin 26.1 7 2026-09-22 +CPD-3721 SMILE [NH3+]CCSP([O-])([O-])=O C2H7NO3PS -1 Marvin 26.1 7 2026-09-22 +CPD-3721 InChI InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO3PS -1 Marvin 26.1 7 2026-09-22 +CPD-3721 InChIKey RZPNFYXFSHGGBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-3722 SMILE [NH3+][C@H](COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +CPD-3722 InChI 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InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +CPD-4187 InChIKey UCTLRSWJYQTBFZ-DDPQNLDTSA-N Marvin 26.1 7 2026-09-22 +CPD-419 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-22 +CPD-419 InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 C23H45NO4 0 Marvin 26.1 7 2026-09-22 +CPD-419 InChIKey XOMRRQXKHMYMOC-OAQYLSRUSA-N Marvin 26.1 7 2026-09-22 +CPD-42 SMILE CC(CS[*])C([O-])=O C4H6O2RS -1 Marvin 26.1 7 2026-09-22 +CPD-420 SMILE CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-420 InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-420 InChIKey OTCCIMWXFLJLIA-BYPYZUCNSA-K Marvin 26.1 7 2026-09-22 +CPD-4201 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-22 +CPD-4201 InChI InChI=1S/C15H24N5O13P3/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(31-15)5-30-35(26,27)33-36(28,29)32-34(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,28,29)(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H22N5O13P3 -2 Marvin 26.1 7 2026-09-22 +CPD-4201 InChIKey OPLVZTYVQUWKHB-SDBHATRESA-L Marvin 26.1 7 2026-09-22 +CPD-4202 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O14P3 -2 Marvin 26.1 7 2026-09-22 +CPD-4202 InChI InChI=1S/C15H24N5O14P3/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(32-15)5-31-36(27,28)34-37(29,30)33-35(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,29,30)(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O14P3 -2 Marvin 26.1 7 2026-09-22 +CPD-4202 InChIKey AOFQQLZNDSBFLN-HNNGNKQASA-L Marvin 26.1 7 2026-09-22 +CPD-4203 SMILE CC(C)=CCNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-22 +CPD-4203 InChI InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-1/t9-,11-,12-,15-/m1/s1 C15H22N5O10P2 -1 Marvin 26.1 7 2026-09-22 +CPD-4203 InChIKey VXMXKDAHJURHEN-SDBHATRESA-M Marvin 26.1 7 2026-09-22 +CPD-4204 SMILE C\C(CO)=C/CNc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-22 +CPD-4204 InChI InChI=1S/C15H23N5O11P2/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(30-15)5-29-33(27,28)31-32(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,27,28)(H,16,17,18)(H2,24,25,26)/p-1/b8-2+/t9-,11-,12-,15-/m1/s1 C15H22N5O11P2 -1 Marvin 26.1 7 2026-09-22 +CPD-4204 InChIKey MXFPFNSSZYNJGX-HNNGNKQASA-M Marvin 26.1 7 2026-09-22 +CPD-4205 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-4205 InChI InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/p-2/t9-,11-,12-,15-/m1/s1 C15H20N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD-4205 InChIKey DUISZFLWBAPRBR-SDBHATRESA-L Marvin 26.1 7 2026-09-22 +CPD-4206 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H20N5O8P -2 Marvin 26.1 7 2026-09-22 +CPD-4206 InChI InChI=1S/C15H22N5O8P/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(28-15)5-27-29(24,25)26/h2,6-7,9,11-12,15,21-23H,3-5H2,1H3,(H,16,17,18)(H2,24,25,26)/p-2/b8-2+/t9-,11-,12-,15-/m1/s1 C15H20N5O8P -2 Marvin 26.1 7 2026-09-22 +CPD-4206 InChIKey IRILMCCKFANGJQ-HNNGNKQASA-L Marvin 26.1 7 2026-09-22 +CPD-4207 SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-4207 InChI InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 C15H21N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-4207 InChIKey USVMJSALORZVDV-SDBHATRESA-N Marvin 26.1 7 2026-09-22 +CPD-4208 SMILE C\C(CO)=C/CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4208 InChI InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 C15H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4208 InChIKey GOSWTRUMMSCNCW-HNNGNKQASA-N Marvin 26.1 7 2026-09-22 +CPD-4209 SMILE CC(C)=CCNc1nc[nH]c2ncnc12 C10H13N5 0 Marvin 26.1 7 2026-09-22 +CPD-4209 InChI InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) C10H13N5 0 Marvin 26.1 7 2026-09-22 +CPD-4209 InChIKey HYVABZIGRDEKCD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-421 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-421 InChI InChI=1S/C10H18N4O5/c11-10(12)13-5-1-2-6(9(18)19)14-7(15)3-4-8(16)17/h6H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H4,11,12,13)/p-2/t6-/m0/s1 C10H16N4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-421 InChIKey UMOXFSXIFQOWTD-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +CPD-4210 SMILE C\C(CO)=C/CNc1nc[nH]c2ncnc12 C10H13N5O 0 Marvin 26.1 7 2026-09-22 +CPD-4210 InChI InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ C10H13N5O 0 Marvin 26.1 7 2026-09-22 +CPD-4210 InChIKey UZKQTCBAMSWPJD-FARCUNLSSA-N Marvin 26.1 7 2026-09-22 +CPD-4211 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-4211 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-4211 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-422 SMILE [O-]C(=O)CC([O-])=[NH+]c1ccccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-422 InChI InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-422 InChIKey ZDSSCYCDBASEJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-4222 SMILE OC[C@H]1O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@H](O)[C@@H](O)[C@@H]1O C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-4222 InChI InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17+,18+,19-,20+,21-,22+/m0/s1 C22H22O10 0 Marvin 26.1 7 2026-09-22 +CPD-4222 InChIKey VGSYCWGXBYZLLE-QEEQPWONSA-N Marvin 26.1 7 2026-09-22 +CPD-4223 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](Oc2ccc3[C@@H]4Oc5cc6OCOc6cc5[C@@H]4COc3c2)[C@@H]1O C25H23O13 -1 Marvin 26.1 7 2026-09-22 +CPD-4223 InChI InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)/p-1/t13-,18+,21+,22-,23+,24-,25+/m0/s1 C25H23O13 -1 Marvin 26.1 7 2026-09-22 +CPD-4223 InChIKey ZHXRWFOBROFZAC-LVYGOKBNSA-M Marvin 26.1 7 2026-09-22 +CPD-423 SMILE OC(=[NH+]c1ccccc1C([O-])=O)c1ccccc1 C14H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-423 InChI InChI=1S/C14H11NO3/c16-13(10-6-2-1-3-7-10)15-12-9-5-4-8-11(12)14(17)18/h1-9H,(H,15,16)(H,17,18) C14H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-423 InChIKey WXVLIIDDWFGYCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-424 SMILE CC([O-])=N[C@@H](Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-424 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1/t7-/m0/s1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-424 InChIKey KBOJOGQFRVVWBH-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD-4241 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3CC45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4Nc1ccccc51 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-4241 InChI InChI=1S/C19H24N2O2/c1-2-9-10-7-13-16-19(11-5-3-4-6-12(11)20-16)8-14(15(10)17(19)22)21(13)18(9)23/h3-6,9-10,13-18,20,22-23H,2,7-8H2,1H3/t9-,10+,13-,14-,15?,16-,17+,18+,19?/m0/s1 C19H24N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-4241 InChIKey HIOAYNMZFIHQNS-GLLFFQQYSA-N Marvin 26.1 7 2026-09-22 +CPD-4242 SMILE CC[C@@H]1[C@@H](O)N2[C@H]3C[C@]45[C@H](O)C3[C@@H]1C[C@H]2[C@@H]4[NH+](C)c1ccccc51 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-4242 InChI InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/p+1/t10-,11+,14-,15-,16?,17-,18+,19+,20+/m0/s1 C20H27N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-4242 InChIKey CJDRUOGAGYHKKD-SXKXKDIKSA-O Marvin 26.1 7 2026-09-22 +CPD-4243 SMILE C\C=C1\C[NH+]2[C@H]3Cc4c([nH]c5ccc(O)cc45)[C@@H]2C[C@H]1[C@H]3CO C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-4243 InChI InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/p+1/b10-2-/t12-,15-,17+,18+/m1/s1 C19H23N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-4243 InChIKey VTVQHYQGTTVKDE-QDHOPYFXSA-O Marvin 26.1 7 2026-09-22 +CPD-425 SMILE OC(=NCC([O-])=O)c1ccccc1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-425 InChI InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-425 InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-426 SMILE [O-]C(=O)CNC([*])=O C3H3NO3R -1 Marvin 26.1 7 2026-09-22 +CPD-4261 SMILE C[C@@]12CC[C@@H](CC1)C(C)(C)O2 C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-4261 InChI 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InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4603 InChIKey XEHLLUQVSRLWMH-HMXKMONRSA-N Marvin 26.1 7 2026-09-22 +CPD-4604 SMILE C(Nc1nc[nH]c2ncnc12)c1ccccc1 C12H11N5 0 Marvin 26.1 7 2026-09-22 +CPD-4604 InChI InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) C12H11N5 0 Marvin 26.1 7 2026-09-22 +CPD-4604 InChIKey NWBJYWHLCVSVIJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-4607 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(NCc3ccccc3)c12 C18H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4607 InChI InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-17-12(23)16(20-8-21-17)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 C18H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4607 InChIKey MFMRRPHRZQYKIJ-YYZLIPTLSA-N Marvin 26.1 7 2026-09-22 +CPD-4608 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 C18H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4608 InChI InChI=1S/C18H21N5O5/c24-7-11-13(25)14(26)15(27)18(28-11)23-9-22-12-16(20-8-21-17(12)23)19-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-15,18,24-27H,6-7H2,(H,19,20,21)/t11-,13-,14+,15-,18+/m1/s1 C18H21N5O5 0 Marvin 26.1 7 2026-09-22 +CPD-4608 InChIKey KRUUBWXADMDQSI-YYZLIPTLSA-N Marvin 26.1 7 2026-09-22 +CPD-4609 SMILE C(Nc1nc[nH]c2ncnc12)c1ccco1 C10H9N5O 0 Marvin 26.1 7 2026-09-22 +CPD-4609 InChI InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) C10H9N5O 0 Marvin 26.1 7 2026-09-22 +CPD-4609 InChIKey QANMHLXAZMSUEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-461 SMILE CC(C)=CCC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-461 InChI InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/p-3/b10-7- 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InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2+/t9-,11-,12+,13-,16+/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4614 InChIKey UUPDCCPAOMDMPT-GIHYWFGSSA-N Marvin 26.1 7 2026-09-22 +CPD-4615 SMILE CC(CO)CCNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4615 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)20-7-21(10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8?,9-,11-,12+,13-,16+/m1/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4615 InChIKey WSELIHNWDGFXRQ-CLORPHGJSA-N Marvin 26.1 7 2026-09-22 +CPD-4616 SMILE C[C@H](CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4616 InChI InChI=1S/C16H25N5O6/c1-8(4-22)2-3-17-14-10-15(19-6-18-14)21(7-20-10)16-13(26)12(25)11(24)9(5-23)27-16/h6-9,11-13,16,22-26H,2-5H2,1H3,(H,17,18,19)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4616 InChIKey DRPMMLWYLAPTPK-JSYMRTRDSA-N Marvin 26.1 7 2026-09-22 +CPD-4617 SMILE C[C@@H](CCNc1nc[nH]c2ncnc12)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4617 InChI InChI=1S/C16H25N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h6-9,11-13,16,22-25H,2-5H2,1H3,(H2,17,18,19,20,21)/t8-,9+,11+,12-,13+,16-/m0/s1 C16H25N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4617 InChIKey QRZHDHJUYBONQQ-JSYMRTRDSA-N Marvin 26.1 7 2026-09-22 +CPD-4618 SMILE C\C(CO)=C/CNc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4618 InChI 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InChI=1S/C16H23N5O6/c1-8(2-3-17-14-10-15(19-6-18-10)21-7-20-14)5-26-16-13(25)12(24)11(23)9(4-22)27-16/h2,6-7,9,11-13,16,22-25H,3-5H2,1H3,(H2,17,18,19,20,21)/b8-2-/t9-,11-,12+,13-,16-/m1/s1 C16H23N5O6 0 Marvin 26.1 7 2026-09-22 +CPD-4620 InChIKey UUPDCCPAOMDMPT-MTQUCLQASA-N Marvin 26.1 7 2026-09-22 +CPD-4621 SMILE C[C@@H](CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H35N5O11 0 Marvin 26.1 7 2026-09-22 +CPD-4621 InChI InChI=1S/C22H35N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h7-11,13-18,21-22,28-35H,2-6H2,1H3,(H,23,24,25)/t9-,10+,11+,13+,14+,15-,16-,17+,18+,21-,22-/m0/s1 C22H35N5O11 0 Marvin 26.1 7 2026-09-22 +CPD-4621 InChIKey KDIRTCPHKDPWMQ-HOQAQFJJSA-N Marvin 26.1 7 2026-09-22 +CPD-4622 SMILE C\C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H33N5O11 0 Marvin 26.1 7 2026-09-22 +CPD-4622 InChI InChI=1S/C22H33N5O11/c1-9(6-36-22-18(35)16(33)14(31)11(5-29)38-22)2-3-23-19-12-20(25-7-24-19)27(8-26-12)21-17(34)15(32)13(30)10(4-28)37-21/h2,7-8,10-11,13-18,21-22,28-35H,3-6H2,1H3,(H,23,24,25)/b9-2+/t10-,11-,13-,14-,15+,16+,17-,18-,21+,22+/m1/s1 C22H33N5O11 0 Marvin 26.1 7 2026-09-22 +CPD-4622 InChIKey DTPCZPXFOQSQNC-YDZGMUMUSA-N Marvin 26.1 7 2026-09-22 +CPD-463 SMILE [NH3+][C@@H](CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-463 InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/p-1/t7-,8-,9-/m0/s1 C12H20N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-463 InChIKey KRGPXXHMOXVMMM-CIUDSAMLSA-M Marvin 26.1 7 2026-09-22 +CPD-464 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-464 InChI InChI=1S/C40H68O7P2/c1-31(2)17-11-19-33(5)21-13-23-35(7)25-15-26-37(9)29-38-39(30-46-49(44,45)47-48(41,42)43)40(38,10)28-16-27-36(8)24-14-22-34(6)20-12-18-32(3)4/h17-18,21-22,25,27,29,38-39H,11-16,19-20,23-24,26,28,30H2,1-10H3,(H,44,45)(H2,41,42,43)/p-3/b33-21+,34-22+,35-25+,36-27+,37-29+/t38-,39-,40+/m0/s1 C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-464 InChIKey RVCNKTPCHZNAAO-IMSLGMFESA-K Marvin 26.1 7 2026-09-22 +CPD-465 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\[C@H]1[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@]1(C)CC\C=C(/C)CCC=C(C)C C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-465 InChI InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)/p-3/b25-17+,26-19+,27-21+/t28-,29-,30+/m0/s1 C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-465 InChIKey ATZKAUGGNMSCCY-QLYDTTAWSA-K Marvin 26.1 7 2026-09-22 +CPD-466 SMILE C[C@@H](C[NH3+])C([O-])=O C4H9NO2 0 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InChI=1S/C15H22O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1 C15H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-4742 InChIKey RXSSJEZNYYKUBE-BHPKHCPMSA-N Marvin 26.1 7 2026-09-22 +CPD-4743 SMILE C[C@@H]1C[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-4743 InChI InChI=1S/C15H24O2/c1-10(2)12-4-5-15(8-12)11(3)6-14(17)7-13(15)9-16/h9,11-14,17H,1,4-8H2,2-3H3/t11-,12-,13-,14+,15+/m1/s1 C15H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-4743 InChIKey CEVNHRPKRNTGKO-ZSAUSMIDSA-N Marvin 26.1 7 2026-09-22 +CPD-4744 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](C=O)[C@]11CC[C@H](C1)C(C)=C C15H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-4744 InChI InChI=1S/C15H24O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h8,10-14,17-18H,1,4-7H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H24O3 0 Marvin 26.1 7 2026-09-22 +CPD-4744 InChIKey YIGYYGXJIDAEOF-OJVARPOJSA-N Marvin 26.1 7 2026-09-22 +CPD-4745 SMILE C[C@@H]1[C@@H](O)[C@H](O)CC2=C1C[C@@H](CC2)C(C)=C C14H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-4745 InChI InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1 C14H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-4745 InChIKey XSCYYIVXGBKTOC-GZZJDILISA-N Marvin 26.1 7 2026-09-22 +CPD-4746 SMILE C[C@@H]1[C@@H](O)[C@H](O)C[C@H](CO)[C@]11CC[C@H](C1)C(C)=C C15H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-4746 InChI InChI=1S/C15H26O3/c1-9(2)11-4-5-15(7-11)10(3)14(18)13(17)6-12(15)8-16/h10-14,16-18H,1,4-8H2,2-3H3/t10-,11-,12-,13-,14-,15+/m1/s1 C15H26O3 0 Marvin 26.1 7 2026-09-22 +CPD-4746 InChIKey NPIIWZCGVADPIE-OJVARPOJSA-N Marvin 26.1 7 2026-09-22 +CPD-4748 SMILE CC([NH3+])CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-4748 InChI InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-4748 InChIKey OQEBBZSWEGYTPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-475 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-475 InChI InChI=1S/C20H28O5/c1-10-6-20-7-11(10)4-5-13(20)18(2)8-12(21)9-19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-475 InChIKey SFGDEUSMQMGAFH-MJPABCAUSA-L Marvin 26.1 7 2026-09-22 +CPD-4750 SMILE C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-4750 InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m0/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-4750 InChIKey JCAIWDXKLCEQEO-ATPOGHATSA-K Marvin 26.1 7 2026-09-22 +CPD-4751 SMILE C[C@H]1[C@H]2CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]2CC=C1C=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4751 InChI InChI=1S/C20H32/c1-6-15-8-10-17-16(14(15)2)9-11-18-19(3,4)12-7-13-20(17,18)5/h6,8,14,16-18H,1,7,9-13H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4751 InChIKey JQPDOKGAOXSRJD-SVEODPQUSA-N Marvin 26.1 7 2026-09-22 +CPD-4752 SMILE CC1=C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]22CC[C@@H]1C2 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4752 InChI InChI=1S/C20H32/c1-14-12-16-6-7-17-18(2,3)9-5-10-19(17,4)20(16)11-8-15(14)13-20/h12,15-17H,5-11,13H2,1-4H3/t15-,16+,17+,19+,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4752 InChIKey MCRAOCBPZAIHJQ-QBYKVAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-4753 SMILE CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)(C=C)C=C3CC[C@H]12 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4753 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17-,19-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4753 InChIKey XDSYKASBVOZOAG-LFGUQSLTSA-N Marvin 26.1 7 2026-09-22 +CPD-4754 SMILE CC1(C)CCC[C@]2(C)[C@@H]3CC[C@](C)(CC3=CC[C@@H]12)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4754 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20-/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-4754 InChIKey VCOVNILQQQZROK-PIKOESSRSA-N Marvin 26.1 7 2026-09-22 +CPD-476 SMILE Nc1ccccc1C(=O)CC(=O)C([O-])=O C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-476 InChI InChI=1S/C10H9NO4/c11-7-4-2-1-3-6(7)8(12)5-9(13)10(14)15/h1-4H,5,11H2,(H,14,15)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-476 InChIKey CAOVWYZQMPNAFJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-477 SMILE C[C@@]12C[C@H](O)C[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-22 +CPD-477 InChI InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-22 +CPD-477 InChIKey DBFXNHHIIKEXPP-JOJUGDBLSA-L Marvin 26.1 7 2026-09-22 +CPD-478 SMILE [O-]C(=O)C1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-478 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-478 InChIKey DWAKNKKXGALPNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-479 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-22 +CPD-479 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-22 +CPD-479 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-48 SMILE [NH3+][C@@H]([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-48 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4+/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-48 InChIKey LKZIEAUIOCGXBY-FONMRSAGSA-M Marvin 26.1 7 2026-09-22 +CPD-480 SMILE [NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +CPD-480 InChI InChI=1S/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)/t4-/m0/s1 C5H13N2O6P 0 Marvin 26.1 7 2026-09-22 +CPD-480 InChIKey UQDJGEHQDNVPGU-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-4801 SMILE OC1C(Oc2cc(O)c(O)c(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O8 0 Marvin 26.1 7 2026-09-22 +CPD-4801 InChI InChI=1S/C15H12O8/c16-6-2-1-5(3-7(6)17)15-14(22)13(21)10-9(23-15)4-8(18)11(19)12(10)20/h1-4,14-20,22H C15H12O8 0 Marvin 26.1 7 2026-09-22 +CPD-4801 InChIKey ZNBDQMJXQLCTLQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-481 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])(=O)OCC[N+](C)(C)C C23H50N2O5P 1 Marvin 26.1 7 2026-09-22 +CPD-481 InChI InChI=1S/C23H49N2O5P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)22(24)21-30-31(27,28)29-20-19-25(2,3)4/h17-18,22-23,26H,5-16,19-21,24H2,1-4H3/p+1/b18-17+/t22-,23+/m0/s1 C23H50N2O5P 1 Marvin 26.1 7 2026-09-22 +CPD-481 InChIKey JLVSPVFPBBFMBE-HXSWCURESA-O Marvin 26.1 7 2026-09-22 +CPD-482 SMILE C[C@@]12C[C@@H](O)C[C@@]3(OC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD-482 InChI InChI=1S/C19H24O5/c1-9-5-18-6-10(9)3-4-12(18)19-8-11(20)7-17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11-,12-,13-,14-,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD-482 InChIKey HHDWSDSMWJQURA-GBNXXHSSSA-M Marvin 26.1 7 2026-09-22 +CPD-4821 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-4821 InChI InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H40N4O11 4 Marvin 26.1 7 2026-09-22 +CPD-4821 InChIKey SBUJHOSQTJFQJX-NOAMYHISSA-R Marvin 26.1 7 2026-09-22 +CPD-4822 SMILE [NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +CPD-4822 InChI InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/p+5/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H42N5O10 5 Marvin 26.1 7 2026-09-22 +CPD-4822 InChIKey SKKLOUVUUNMCJE-FQSMHNGLSA-S Marvin 26.1 7 2026-09-22 +CPD-4823 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]2O)[C@H]1O C18H39N4O11 3 Marvin 26.1 7 2026-09-22 +CPD-4823 InChI InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+3/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 C18H39N4O11 3 Marvin 26.1 7 2026-09-22 +CPD-4823 InChIKey WZDRWYJKESFZMB-FQSMHNGLSA-Q Marvin 26.1 7 2026-09-22 +CPD-4824 SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +CPD-4824 InChI InChI=1S/C18H35N3O12/c19-4-1-5(20)16(33-18-13(28)12(27)10(25)7(3-23)31-18)14(29)15(4)32-17-11(26)8(21)9(24)6(2-22)30-17/h4-18,22-29H,1-3,19-21H2/p+3/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1 C18H38N3O12 3 Marvin 26.1 7 2026-09-22 +CPD-4824 InChIKey OHNBRQGGOHMIAP-NOAMYHISSA-Q Marvin 26.1 7 2026-09-22 +CPD-483 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +CPD-483 InChI InChI=1S/C23H38N3O25P3/c1-7(28)24-12-16(33)14(31)10(6-44-52(38,39)50-22-19(36)17(34)13(30)8(4-27)47-22)48-21(12)49-54(42,43)51-53(40,41)45-5-9-15(32)18(35)20(46-9)26-3-2-11(29)25-23(26)37/h2-3,8-10,12-22,27,30-36H,4-6H2,1H3,(H,24,28)(H,38,39)(H,40,41)(H,42,43)(H,25,29,37)/p-5/t8-,9-,10-,12-,13+,14-,15-,16-,17+,18-,19-,20-,21-,22-/m1/s1 C23H33N3O25P3 -5 Marvin 26.1 7 2026-09-22 +CPD-483 InChIKey PQKQKKAIMXCPIL-ABYJQTRASA-I Marvin 26.1 7 2026-09-22 +CPD-484 SMILE C[NH2+][C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]3NC(N)=[NH2+])O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +CPD-484 InChI InChI=1S/C31H51N12O18P/c1-8-31(52,5-45)23(28(56-8)59-21-12(42-30(35)36)17(48)11(41-29(33)34)18(49)19(21)50)60-27-13(37-2)22(16(47)9(3-44)58-27)61-62(53,54)55-4-10-15(46)20(51)26(57-10)43-7-40-14-24(32)38-6-39-25(14)43/h5-13,15-23,26-28,37,44,46-52H,3-4H2,1-2H3,(H,53,54)(H2,32,38,39)(H4,33,34,41)(H4,35,36,42)/p+2/t8-,9-,10+,11+,12-,13-,15+,16-,17+,18-,19+,20+,21+,22-,23-,26+,27-,28-,31+/m0/s1 C31H53N12O18P 2 Marvin 26.1 7 2026-09-22 +CPD-484 InChIKey XXCKFFAFJMNLBC-YSLWDUGSSA-P Marvin 26.1 7 2026-09-22 +CPD-4841 SMILE [O-]C(=O)c1cccc(n1)C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-4841 InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +CPD-4841 InChIKey WJJMNDUMQPNECX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-485 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)N[C@@H](Cc2ccccc2)C([O-])=O)[C@@H](O)[C@H]1O C19H22N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-485 InChI InChI=1S/C19H23N6O8P/c20-16-13-17(22-8-21-16)25(9-23-13)18-15(27)14(26)12(33-18)7-32-34(30,31)24-11(19(28)29)6-10-4-2-1-3-5-10/h1-5,8-9,11-12,14-15,18,26-27H,6-7H2,(H,28,29)(H2,20,21,22)(H2,24,30,31)/p-1/t11-,12+,14+,15+,18+/m0/s1 C19H22N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-485 InChIKey OXCQKAQOLIIWJO-URQYDQELSA-M Marvin 26.1 7 2026-09-22 +CPD-486 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Nc2ccccc2C([O-])=O)[C@@H](O)[C@H]1O C17H18N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-486 InChI InChI=1S/C17H19N6O8P/c18-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(31-16)5-30-32(28,29)22-9-4-2-1-3-8(9)17(26)27/h1-4,6-7,10,12-13,16,24-25H,5H2,(H,26,27)(H2,18,19,20)(H2,22,28,29)/p-1/t10-,12-,13-,16-/m1/s1 C17H18N6O8P -1 Marvin 26.1 7 2026-09-22 +CPD-486 InChIKey VRPRDYILQKJWNN-XNIJJKJLSA-M Marvin 26.1 7 2026-09-22 +CPD-4861 SMILE CC(C)\C=N/O C4H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-4861 InChI InChI=1S/C4H9NO/c1-4(2)3-5-6/h3-4,6H,1-2H3/b5-3- C4H9NO 0 Marvin 26.1 7 2026-09-22 +CPD-4861 InChIKey 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InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2+,3-,4+,5-,6+ C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-505 InChIKey ZAWIXNGTTZTBKV-JMVOWJSSSA-F Marvin 26.1 7 2026-09-22 +CPD-506 SMILE O[C@H]1[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-506 InChI InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3-,4+,5-,6-/m0/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-506 InChIKey CIPFCGZLFXVXBG-CNWJWELYSA-F Marvin 26.1 7 2026-09-22 +CPD-5061 SMILE [O-]C(=O)C(=O)CCCC(=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-5061 InChI InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)/p-2 C7H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-5061 InChIKey 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InChI=1S/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-51 InChIKey XUBCLKHKJZCPFZ-UMKPQZCOSA-N Marvin 26.1 7 2026-09-22 +CPD-510 SMILE O[C@@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 +CPD-510 InChI InChI=1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-3/t1-,2-,3+,4-,6+/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 +CPD-510 InChIKey AIQDYKMWENWVQJ-QIUUJYRFSA-K Marvin 26.1 7 2026-09-22 +CPD-511 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +CPD-511 InChI InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/p-2/t9-/m0/s1 C11H20N2O4S -2 Marvin 26.1 7 2026-09-22 +CPD-511 InChIKey ZNXZGRMVNNHPCA-VIFPVBQESA-L Marvin 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InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19+,23+,24+,25-,29+/m0/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-513 InChIKey AAZZVFONLHYNDZ-UGDQNKSBSA-I Marvin 26.1 7 2026-09-22 +CPD-514 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)c1ccccc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-514 InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-514 InChIKey NHDPIYICCBKNNJ-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +CPD-5161 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5161 InChI InChI=1S/C108H180N2O27P2/c1-71(2)35-20-36-72(3)37-21-38-73(4)39-22-40-74(5)41-23-42-75(6)43-24-44-76(7)45-25-46-77(8)47-26-48-78(9)49-27-50-79(10)51-28-52-80(11)53-29-54-81(12)55-30-56-82(13)57-31-58-83(14)59-32-60-84(15)61-33-62-85(16)63-34-64-86(17)65-66-128-138(124,125)137-139(126,127)136-106-94(110-88(19)116)98(120)102(92(70-114)132-106)133-105-93(109-87(18)115)97(119)103(91(69-113)131-105)134-108-101(123)104(96(118)90(68-112)130-108)135-107-100(122)99(121)95(117)89(67-111)129-107/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,86,89-108,111-114,117-123H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-70H2,1-19H3,(H,109,115)(H,110,116)(H,124,125)(H,126,127)/p-4/b72-37+,73-39+,74-41-,75-43-,76-45-,77-47-,78-49-,79-51-,80-53-,81-55-,82-57-,83-59-,84-61-,85-63-/t86?,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102-,103-,104+,105+,106-,107-,108+/m1/s1 C108H176N2O27P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5161 InChIKey ZTJFEYPCTFISRM-VEZSZZSESA-J Marvin 26.1 7 2026-09-22 +CPD-5162 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5162 InChI InChI=1S/C114H190N2O32P2/c1-72(2)35-20-36-73(3)37-21-38-74(4)39-22-40-75(5)41-23-42-76(6)43-24-44-77(7)45-25-46-78(8)47-26-48-79(9)49-27-50-80(10)51-28-52-81(11)53-29-54-82(12)55-30-56-83(13)57-31-58-84(14)59-32-60-85(15)61-33-62-86(16)63-34-64-87(17)65-66-138-149(133,134)148-150(135,136)147-111-96(116-89(19)122)101(127)107(93(70-120)142-111)144-110-95(115-88(18)121)100(126)108(92(69-119)141-110)145-114-106(132)109(146-113-105(131)103(129)98(124)91(68-118)140-113)99(125)94(143-114)71-137-112-104(130)102(128)97(123)90(67-117)139-112/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,87,90-114,117-120,123-132H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-71H2,1-19H3,(H,115,121)(H,116,122)(H,133,134)(H,135,136)/p-4/b73-37+,74-39+,75-41-,76-43-,77-45-,78-47-,79-49-,80-51-,81-53-,82-55-,83-57-,84-59-,85-61-,86-63-/t87?,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103+,104+,105+,106+,107-,108-,109+,110+,111-,112+,113-,114+/m1/s1 C114H186N2O32P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5162 InChIKey BKUXVZCTYBVOAV-WPBMQZSPSA-J Marvin 26.1 7 2026-09-22 +CPD-5163 SMILE C[C@H](CCOP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C120H196N2O37P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5163 InChI 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C120H196N2O37P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5163 InChIKey ZPOXKQAYDHFPSN-XHVDLTGBSA-J Marvin 26.1 7 2026-09-22 +CPD-5164 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C126H206N2O42P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5164 InChI 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C144H236N2O57P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5167 InChIKey YRUUGXZUKTWFST-HPIDHRFDSA-J Marvin 26.1 7 2026-09-22 +CPD-5168 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C150H246N2O62P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5168 InChI 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C162H266N2O72P2 -4 Marvin 26.1 7 2026-09-22 +CPD-5170 InChIKey AALOZWVGCDVETJ-XUKIZSLSSA-J Marvin 26.1 7 2026-09-22 +CPD-518 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O)[C@H]1O C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +CPD-518 InChI InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H47NO10S 0 Marvin 26.1 7 2026-09-22 +CPD-518 InChIKey UIEYIJKBVSNMMH-PIIMIWFASA-N Marvin 26.1 7 2026-09-22 +CPD-52 SMILE CCCC([C@H](O)C([O-])=O)C([O-])=O C7H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-52 InChI InChI=1S/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4?,5-/m0/s1 C7H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD-52 InChIKey LOLHYFQEDPGSHZ-AKGZTFGVSA-L Marvin 26.1 7 2026-09-22 +CPD-520 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H9O7 -1 Marvin 26.1 7 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26.1 7 2026-09-22 +CPD-5204 InChI InChI=1S/C32H48O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,19-22,25,33,35-36,40H,10-16H2,1-8H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O9 0 Marvin 26.1 7 2026-09-22 +CPD-5204 InChIKey JQYBXGHAERAJMN-DKYZHUEVSA-N Marvin 26.1 7 2026-09-22 +CPD-5205 SMILE CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C32H48O8 0 Marvin 26.1 7 2026-09-22 +CPD-5205 InChI InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22?,25?,29+,30-,31+,32+/m1/s1 C32H48O8 0 Marvin 26.1 7 2026-09-22 +CPD-5205 InChIKey QZJJDOYZVRUEDY-DKYZHUEVSA-N Marvin 26.1 7 2026-09-22 +CPD-521 SMILE COC(=O)CC(=O)C([O-])=O C5H5O5 -1 Marvin 26.1 7 2026-09-22 +CPD-521 InChI 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H56O6 0 Marvin 26.1 7 2026-09-22 +CPD-556 InChI InChI=1S/C33H56O6/c1-19(2)7-6-8-20(3)24-11-12-25-23-10-9-21-17-22(13-15-32(21,4)26(23)14-16-33(24,25)5)38-31-30(37)29(36)28(35)27(18-34)39-31/h9,19-20,22-31,34-37H,6-8,10-18H2,1-5H3/t20-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33-/m1/s1 C33H56O6 0 Marvin 26.1 7 2026-09-22 +CPD-556 InChIKey FSMCJUNYLQOAIM-UQBZCTSOSA-N Marvin 26.1 7 2026-09-22 +CPD-5561 SMILE CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 C24H36O5 0 Marvin 26.1 7 2026-09-22 +CPD-5561 InChI InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19?,20-,21-,23-/m0/s1 C24H36O5 0 Marvin 26.1 7 2026-09-22 +CPD-5561 InChIKey PCZOHLXUXFIOCF-KVVRZSONSA-N Marvin 26.1 7 2026-09-22 +CPD-557 SMILE 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O[C@@H]1CC(=O)c2c(O)cc(O)cc2C1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-56 InChI InChI=1S/C10H10O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1,3,7,11-13H,2,4H2/t7-/m0/s1 C10H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-56 InChIKey RTWVXIIKUFSDJB-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD-560 SMILE CSC[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O4S 0 Marvin 26.1 7 2026-09-22 +CPD-560 InChI InChI=1S/C6H12O4S/c1-11-2-3-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6?/m1/s1 C6H12O4S 0 Marvin 26.1 7 2026-09-22 +CPD-560 InChIKey OLVVOVIFTBSBBH-JDJSBBGDSA-N Marvin 26.1 7 2026-09-22 +CPD-5601 SMILE C[NH2+]CCO C3H10NO 1 Marvin 26.1 7 2026-09-22 +CPD-5601 InChI InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +CPD-5601 InChIKey OPKOKAMJFNKNAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-5602 SMILE C[NH+](C)CCO C4H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-5602 InChI InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3/p+1 C4H12NO 1 Marvin 26.1 7 2026-09-22 +CPD-5602 InChIKey UEEJHVSXFDXPFK-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-562 SMILE [O-]C(=O)[C@@H]1O[C@H]1C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-562 InChI InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/t1-,2-/m1/s1 C4H2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-562 InChIKey DCEMCPAKSGRHCN-JCYAYHJZSA-L Marvin 26.1 7 2026-09-22 +CPD-5621 SMILE CC(=O)C[N+](C)(C)C C6H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-5621 InChI InChI=1S/C6H14NO/c1-6(8)5-7(2,3)4/h5H2,1-4H3/q+1 C6H14NO 1 Marvin 26.1 7 2026-09-22 +CPD-5621 InChIKey LFWNPKYGVKNNAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-563 SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO\C=C\[*] C10H21NO6PR 0 Marvin 26.1 7 2026-09-22 +CPD-564 SMILE [NH3+][C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C([O-])=O C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +CPD-564 InChI InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9?/m0/s1 C9H17NO6S 0 Marvin 26.1 7 2026-09-22 +CPD-564 InChIKey IQFWYNFDWRYSRA-BLELIYKESA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-26,36-37,41H,15,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-,37+/m1/s1 C40H56O 0 Marvin 26.1 7 2026-09-22 +CPD-5661 InChIKey NBZANZVJRKXVBH-NHWXEJKLSA-N Marvin 26.1 7 2026-09-22 +CPD-5662 SMILE [O-]C(=O)CCCCCC1[NH+]=C([O-])NC1CS C10H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-5662 InChI InChI=1S/C10H18N2O3S/c13-9(14)5-3-1-2-4-7-8(6-16)12-10(15)11-7/h7-8,16H,1-6H2,(H,13,14)(H2,11,12,15)/p-1 C10H17N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD-5662 InChIKey ZARFDBYKHCOTRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-567 SMILE CC(O)=NCCCC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-567 InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-567 InChIKey DTERQYGMUDWYAZ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 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2026-09-22 +CPD-569 InChIKey KLZGKIDSEJWEDW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-57 SMILE CCCCCCCC[C@@H](O)CCCCCCCCC([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-57 InChI InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +CPD-57 InChIKey PAZZVPKITDJCPV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +CPD-5702 SMILE COc1ccc(cc1OC)C(O)CO C10H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-5702 InChI InChI=1S/C10H14O4/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,11-12H,6H2,1-2H3 C10H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-5702 InChIKey KFMXFWBXSCYUCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-571 SMILE OCCNC(=O)CCCCCCCCCCCC[*] C15H30NO2R 0 Marvin 26.1 7 2026-09-22 +CPD-5721 SMILE SC1=NC(=[NH2+])Nc2[n-][c-]nc12 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +CPD-5721 InChI InChI=1S/C5H3N5S/c6-5-9-3-2(4(11)10-5)7-1-8-3/h(H3-,6,7,8,9,10,11)/q-2/p+1 C5H4N5S -1 Marvin 26.1 7 2026-09-22 +CPD-5721 InChIKey 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C25H26N8O8R -1 Marvin 26.1 7 2026-09-22 +CPD-573 SMILE C[N+](C)(C)C[C@H](O)CC([O-])=N C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-573 InChI InChI=1S/C7H16N2O2/c1-9(2,3)5-6(10)4-7(8)11/h6,10H,4-5H2,1-3H3,(H-,8,11)/t6-/m1/s1 C7H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-573 InChIKey KWIXGIMKELMNGH-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +CPD-574 SMILE [O-]C(=N)CCCC[C@@H]1SC[C@@H]2[NH+]=C([O-])N[C@H]12 C10H16N3O2S -1 Marvin 26.1 7 2026-09-22 +CPD-574 InChI InChI=1S/C10H17N3O2S/c11-8(14)4-2-1-3-7-9-6(5-16-7)12-10(15)13-9/h6-7,9H,1-5H2,(H2,11,14)(H2,12,13,15)/p-1/t6-,7-,9-/m0/s1 C10H16N3O2S -1 Marvin 26.1 7 2026-09-22 +CPD-574 InChIKey XFLVBMBRLSCJAI-ZKWXMUAHSA-M Marvin 26.1 7 2026-09-22 +CPD-5741 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C C23H22O6 0 Marvin 26.1 7 2026-09-22 +CPD-5741 InChI InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 C23H22O6 0 Marvin 26.1 7 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InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 C28H40N2O9 0 Marvin 26.1 7 2026-09-22 +CPD-5744 InChIKey UIFFUZWRFRDZJC-SBOOETFBSA-N Marvin 26.1 7 2026-09-22 +CPD-575 SMILE [O-]C(=O)C1CCCCC1 C7H11O2 -1 Marvin 26.1 7 2026-09-22 +CPD-575 InChI InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)/p-1 C7H11O2 -1 Marvin 26.1 7 2026-09-22 +CPD-575 InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-576 SMILE [O-]C(=O)C[C@H](NC([*])=O)C([O-])=O C5H4NO5R -2 Marvin 26.1 7 2026-09-22 +CPD-5761 SMILE CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O C12H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-5761 InChI InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/m1/s1 C12H22O2 0 Marvin 26.1 7 2026-09-22 +CPD-5761 InChIKey XHXUANMFYXWVNG-ADEWGFFLSA-N Marvin 26.1 7 2026-09-22 +CPD-577 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InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +CPD-58 InChIKey QHGUCRYDKWKLMG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-580 SMILE CC(O)=NCCC([O-])=O C5H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-580 InChI InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/p-1 C5H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-580 InChIKey LJLLAWRMBZNPMO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-5802 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-22 +CPD-5802 InChI InChI=1S/C74H125N2O22P3/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-91-100(87,88)98-101(89,90)97-74-68(76-63(14)81)69(83)71(65(48-78)94-74)95-73-67(75-62(13)80)70(84)72(66(49-79)93-73)96-99(85,86)92-50-64(82)47-77/h25,27,29,31,33,35,37,39,41,43,45,64-74,77-79,82-84H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,75,80)(H,76,81)(H,85,86)(H,87,88)(H,89,90)/p-5/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t64-,65-,66-,67+,68-,69-,70-,71?,72-,73+,74-/m1/s1 C74H120N2O22P3 -5 Marvin 26.1 7 2026-09-22 +CPD-5802 InChIKey VALAJJHDWQFMQN-ZSZZJKOGSA-I Marvin 26.1 7 2026-09-22 +CPD-5804 SMILE Nc1ccc(cc1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C13H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-5804 InChI InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2/t8-,9-,10+,11-,13+/m1/s1 C13H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD-5804 InChIKey DZWLQKNUQNGEPR-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 +CPD-581 SMILE CN(C)C=O C3H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-581 InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-22 +CPD-581 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-582 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 +CPD-582 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 +CPD-582 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-22 +CPD-5821 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C=O)[C@H]3CC[C@]12C C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-5845 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,18-20,22-26,31H,7-9,11-17H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-5845 InChIKey HCOOTBJPHHNRCV-AQTSNUJDSA-N Marvin 26.1 7 2026-09-22 +CPD-5846 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@H]3CC[C@]12C C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5846 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,23+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5846 InChIKey UQFZKTIHSICSPG-DSHYQQBWSA-M Marvin 26.1 7 2026-09-22 +CPD-5847 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@](C)(CO)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-5847 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-5847 InChIKey DWEXIFLNCXYYAA-AQTSNUJDSA-N Marvin 26.1 7 2026-09-22 +CPD-586 SMILE CCCCC(O)=N C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-586 InChI InChI=1S/C5H11NO/c1-2-3-4-5(6)7/h2-4H2,1H3,(H2,6,7) C5H11NO 0 Marvin 26.1 7 2026-09-22 +CPD-586 InChIKey IPWFJLQDVFKJDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-5861 SMILE OC[C@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-5861 InChI InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-5861 InChIKey PMMURAAUARKVCB-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +CPD-587 SMILE [O-]C(=O)C[C@@H]1[NH+]=C([O-])N=C1[O-] C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-587 InChI InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD-587 InChIKey DQQLZADYSWBCOX-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +CPD-5881 SMILE C[C@H](O)[C@H](O)[C@H]1CN=C2NC(=[NH2+])N=C([O-])[C@]2(O)N1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-5881 InChI InChI=1S/C9H15N5O4/c1-3(15)5(16)4-2-11-6-9(18,14-4)7(17)13-8(10)12-6/h3-5,14-16,18H,2H2,1H3,(H3,10,11,12,13,17)/t3-,4+,5-,9-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD-5881 InChIKey KJKIEFUPAPPGBC-XXKOCQOQSA-N Marvin 26.1 7 2026-09-22 +CPD-59 SMILE CCC\C=C/[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-59 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,11-12,14-15,17,21H,2-6,8,10,13,16H2,1H3,(H,19,20)/p-1/b9-7-,14-11-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-59 InChIKey UKAYSZOBJMGOTG-NVZNDERGSA-M Marvin 26.1 7 2026-09-22 +CPD-590 SMILE O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-590 InChI InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1 C15H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-590 InChIKey SBZWTSHAFILOTE-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +CPD-591 SMILE Oc1cc([O-])c2cc([O-])c([o+]c2c1)-c1ccc(O)c(O)c1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-591 InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-591 InChIKey VEVZSMAEJFVWIL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-592 SMILE NC(=[NH2+])NCCCC([O-])=O C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-592 InChI InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) C5H11N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-592 InChIKey TUHVEAJXIMEOSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-5921 SMILE O[C@H](Cc1ccccc1)C([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5921 InChI InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1/t8-/m1/s1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5921 InChIKey VOXXWSYKYCBWHO-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +CPD-5922 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](O)Cc1ccccc1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-5922 InChI InChI=1S/C30H44N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h3-7,15-16,18-19,22-24,28,38,40-41H,8-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18-,19-,22-,23-,24+,28-/m1/s1 C30H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-5922 InChIKey FKMUDVUPQINOSF-NHZRKUKBSA-I Marvin 26.1 7 2026-09-22 +CPD-5923 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CF)[C@@H](O)[C@H]1O C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +CPD-5923 InChI InChI=1S/C10H12FN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/p+1/t4-,6-,7-,10-/m1/s1 C10H13FN5O3 1 Marvin 26.1 7 2026-09-22 +CPD-5923 InChIKey QPVLKMICBYRPSX-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +CPD-593 SMILE CNC(N)=[NH2+] C2H8N3 1 Marvin 26.1 7 2026-09-22 +CPD-593 InChI InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)/p+1 C2H8N3 1 Marvin 26.1 7 2026-09-22 +CPD-593 InChIKey CHJJGSNFBQVOTG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-594 SMILE NC(=[NH2+])NCCC([O-])=O C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-594 InChI InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7) C4H9N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-594 InChIKey KMXXSJLYVJEBHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-5941 SMILE CC\C=C/C[C@@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5941 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5941 InChIKey ZNJFBWYDHIGLCU-RWCMCFKCSA-M Marvin 26.1 7 2026-09-22 +CPD-5943 SMILE CC\C=C/C[C@H]1[C@H](CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5943 InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m0/s1 C12H17O3 -1 Marvin 26.1 7 2026-09-22 +CPD-5943 InChIKey ZNJFBWYDHIGLCU-CMIOBCHKSA-M Marvin 26.1 7 2026-09-22 +CPD-5944 SMILE Cc1ccc2ccccc2n1 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-5944 InChI InChI=1S/C10H9N/c1-8-6-7-9-4-2-3-5-10(9)11-8/h2-7H,1H3 C10H9N 0 Marvin 26.1 7 2026-09-22 +CPD-5944 InChIKey SMUQFGGVLNAIOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-595 SMILE NC(=[NH2+])NCCCCNC(N)=[NH2+] C6H18N6 2 Marvin 26.1 7 2026-09-22 +CPD-595 InChI InChI=1S/C6H16N6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2,(H4,7,8,11)(H4,9,10,12)/p+2 C6H18N6 2 Marvin 26.1 7 2026-09-22 +CPD-595 InChIKey HGMDNMBBCKDWTQ-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-596 SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C8H19N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-596 InChI InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/p+1/t6-/m0/s1 C8H19N4O2 1 Marvin 26.1 7 2026-09-22 +CPD-596 InChIKey YDGMGEXADBMOMJ-LURJTMIESA-O Marvin 26.1 7 2026-09-22 +CPD-5961 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C21H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-5961 InChI InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1 C21H34O2 0 Marvin 26.1 7 2026-09-22 +CPD-5961 InChIKey AURFZBICLPNKBZ-GRWISUQFSA-N Marvin 26.1 7 2026-09-22 +CPD-5962 SMILE CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C C21H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-5962 InChI InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 C21H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-5962 InChIKey XMRPGKVKISIQBV-XWOJZHJZSA-N Marvin 26.1 7 2026-09-22 +CPD-597 SMILE [NH3+]CCCCNC([O-])=[NH2+] C5H14N3O 1 Marvin 26.1 7 2026-09-22 +CPD-597 InChI InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)/p+1 C5H14N3O 1 Marvin 26.1 7 2026-09-22 +CPD-597 InChIKey YANFYYGANIYHGI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-598 SMILE [NH3+]C(NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-598 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9) C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +CPD-598 InChIKey VTFWFHCECSOPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-599 SMILE NC(=[NH2+])N[C@@H](CC([O-])=O)C([O-])=O C5H8N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-599 InChI InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/p-1/t2-/m0/s1 C5H8N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD-599 InChIKey VVHOUVWJCQOYGG-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-6 SMILE [*]S[Fe]1(S[*])S[Fe](S[*])(S[*])S1 Fe2R4S6 0 Marvin 26.1 7 2026-09-22 +CPD-60 SMILE [O-]C1=NC=[NH+]C1 C3H4N2O 0 Marvin 26.1 7 2026-09-22 +CPD-60 InChI InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6) C3H4N2O 0 Marvin 26.1 7 2026-09-22 +CPD-60 InChIKey CAAMSDWKXXPUJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-600 SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-600 InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/t4-/m0/s1 C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +CPD-600 InChIKey ADZLWSMFHHHOBV-BYPYZUCNSA-K Marvin 26.1 7 2026-09-22 +CPD-6001 SMILE OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-6001 InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +CPD-6001 InChIKey HMFHBZSHGGEWLO-FCAWWPLPSA-N Marvin 26.1 7 2026-09-22 +CPD-601 SMILE [NH3+][C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)ncnc12)C([O-])=O C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +CPD-601 InChI InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1 C14H19N5O6S 0 Marvin 26.1 7 2026-09-22 +CPD-601 InChIKey VNPWVMVYUSNFAW-WFMPWKQPSA-N Marvin 26.1 7 2026-09-22 +CPD-602 SMILE Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +CPD-602 InChI InChI=1S/C9H15N4O9P/c10-3-6(12-9(17)13-7(3)16)11-8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1,10H2,(H2,18,19,20)(H3,11,12,13,16,17)/p-2/t2-,4-,5-,8-/m1/s1 C9H13N4O9P -2 Marvin 26.1 7 2026-09-22 +CPD-602 InChIKey LZEXYCAGPMYXLX-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +CPD-6021 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C12H24O11 0 Marvin 26.1 7 2026-09-22 +CPD-6021 InChI InChI=1S/C12H24O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h4-21H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12+/m1/s1 C12H24O11 0 Marvin 26.1 7 2026-09-22 +CPD-6021 InChIKey SERLAGPUMNYUCK-DCUALPFSSA-N Marvin 26.1 7 2026-09-22 +CPD-603 SMILE [NH3+][C@@H](CC#N)C([O-])=O C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-603 InChI InChI=1S/C4H6N2O2/c5-2-1-3(6)4(7)8/h3H,1,6H2,(H,7,8)/t3-/m0/s1 C4H6N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-603 InChIKey BXRLWGXPSRYJDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD-6041 SMILE CN(CC1=NC2=C(N)NC(=[NH2+])N=C2N=C1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H21N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6041 InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/p-1/t13-/m0/s1 C20H21N8O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6041 InChIKey FBOZXECLQNJBKD-ZDUSSCGKSA-M Marvin 26.1 7 2026-09-22 +CPD-605 SMILE Cc1cc2nc3nc(O)nc([O-])c3nc2cc1C C12H9N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-605 InChI InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)/p-1 C12H9N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-605 InChIKey ZJTJUVIJVLLGSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-606 SMILE OC[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-606 InChI InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/p-3/t6-,7-,9-,10-,11-/m1/s1 C12H18N3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-606 InChIKey HHPOUCCVONEPRK-JBSYKWBFSA-K Marvin 26.1 7 2026-09-22 +CPD-6061 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(F)C([O-])=NC1=O C9H9FN2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-6061 InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9FN2O8P -3 Marvin 26.1 7 2026-09-22 +CPD-6061 InChIKey HFEKDTCAMMOLQP-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +CPD-607 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +CPD-607 InChI InChI=1S/C10H17N5O16P4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(28-10)1-27-33(21,22)30-35(25,26)31-34(23,24)29-32(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H,25,26)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H13N5O16P4 -4 Marvin 26.1 7 2026-09-22 +CPD-607 InChIKey WWMWAMFHUSTZTA-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +CPD-608 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 +CPD-6082 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-22 +CPD-6082 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 +CPD-6082 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-609 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +CPD-609 InChI InChI=1S/C20H26N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H8-2,21,22,25,26,27,28,35,36,37,38,39,40,41,42,43,44)/q-2/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H22N10O21P4 -6 Marvin 26.1 7 2026-09-22 +CPD-609 InChIKey AHDTWWHYBUANSQ-MHARETSRSA-J Marvin 26.1 7 2026-09-22 +CPD-61 SMILE C[C@H](C([O-])=O)C(C)(O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-61 InChI 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SMILE Oc1ccc(CNC2=C3NCN=C3[N-]C=N2)cc1 C12H12N5O -1 Marvin 26.1 7 2026-09-22 +CPD-6162 InChI InChI=1S/C12H12N5O/c18-9-3-1-8(2-4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-22 +CPD-6162 InChIKey PXFPWSPOVGIEJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-617 SMILE CC(=O)CC(=O)CC(=O)C([O-])=O C7H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-617 InChI InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)/p-1 C7H7O5 -1 Marvin 26.1 7 2026-09-22 +CPD-617 InChIKey VAKFRAZWNDUNDE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-618 SMILE CC(O)([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C7H7O7 -3 Marvin 26.1 7 2026-09-22 +CPD-618 InChI InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1 C7H7O7 -3 Marvin 26.1 7 2026-09-22 +CPD-618 InChIKey HHKPKXCSHMJWCF-WVBDSBKLSA-K Marvin 26.1 7 2026-09-22 +CPD-6181 SMILE C[N+](C)(C)CCC([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-6181 InChI InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD-6181 InChIKey ACZVSMNFVFBOTM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6182 SMILE CC([O-])=N[C@H]1[C@H]2O[C@@](C[C@@H]1O)(O[C@@H]2[C@H](O)CO)C([O-])=O C11H15NO8 -2 Marvin 26.1 7 2026-09-22 +CPD-6182 InChI InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H15NO8 -2 Marvin 26.1 7 2026-09-22 +CPD-6182 InChIKey NCMJSVDTRDLWJE-YRMXFSIDSA-L Marvin 26.1 7 2026-09-22 +CPD-62 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +CPD-62 InChI InChI=1S/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1 C17H18N5O10P 0 Marvin 26.1 7 2026-09-22 +CPD-62 InChIKey ULPVJDOMCRTJSN-RVXWVPLUSA-N Marvin 26.1 7 2026-09-22 +CPD-620 SMILE CCC(O)(CC([O-])=O)C([O-])=O C6H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-620 InChI InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t6-/m1/s1 C6H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-620 InChIKey YVYGHRNLPUMVBU-ZCFIWIBFSA-L Marvin 26.1 7 2026-09-22 +CPD-6201 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6201 InChI InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6201 InChIKey JZBLVVPDEDCVQA-SQLMURCQSA-L Marvin 26.1 7 2026-09-22 +CPD-6202 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@]2(CO)CC[C@@H]1O)C(=C)C4)C([O-])=O C20H26O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6202 InChI InChI=1S/C20H28O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h11-15,21-22H,1,3-9H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6202 InChIKey UAKKWAVFAPTAOA-SQLMURCQSA-L Marvin 26.1 7 2026-09-22 +CPD-6203 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)COC2=O C20H25O6 -1 Marvin 26.1 7 2026-09-22 +CPD-6203 InChI InChI=1S/C20H26O6/c1-10-7-19-8-20(10,25)6-3-11(19)18-5-4-12(21)17(2,16(24)26-9-18)14(18)13(19)15(22)23/h11-14,21,25H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12-,13+,14+,17-,18+,19-,20-/m0/s1 C20H25O6 -1 Marvin 26.1 7 2026-09-22 +CPD-6203 InChIKey GAQSCLQIDHHPEE-BGACTFDASA-M Marvin 26.1 7 2026-09-22 +CPD-621 SMILE OC(C([O-])=O)C(=O)CCC([O-])=O C6H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-621 InChI InChI=1S/C6H8O6/c7-3(1-2-4(8)9)5(10)6(11)12/h5,10H,1-2H2,(H,8,9)(H,11,12)/p-2 C6H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-621 InChIKey DVIFFQAOYQDXGL-UHFFFAOYSA-L 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InChI=1S/C6H16NO/c1-6(8)5-7(2,3)4/h6,8H,5H2,1-4H3/q+1 C6H16NO 1 Marvin 26.1 7 2026-09-22 +CPD-639 InChIKey JPKKMFOXWKNEEN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-640 SMILE O\C(=C(\O)C([O-])=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-640 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h5-6H,(H,7,8)(H,9,10)/p-2/b2-1+ C4H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-640 InChIKey BZCOSCNPHJNQBP-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +CPD-6401 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +CPD-6401 InChI InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S -3 Marvin 26.1 7 2026-09-22 +CPD-6401 InChIKey FBCIXVYKFFJYFT-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +CPD-6402 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=N)C([O-])=NCC([O-])=N)C([O-])=O C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +CPD-6402 InChI InChI=1S/C20H34N8O10S2/c21-9(19(35)36)1-3-15(31)27-11(17(33)25-5-13(23)29)7-39-40-8-12(18(34)26-6-14(24)30)28-16(32)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H2,23,29)(H2,24,30)(H,25,33)(H,26,34)(H,27,31)(H,28,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H28N8O10S2 -6 Marvin 26.1 7 2026-09-22 +CPD-6402 InChIKey GHAQVXIUYDMOEB-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +CPD-6403 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSS)C([O-])=NCC([O-])=N)C([O-])=O C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-22 +CPD-6403 InChI InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H15N4O5S2 -3 Marvin 26.1 7 2026-09-22 +CPD-6403 InChIKey BGNRTMCCDBRFLL-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +CPD-6404 SMILE COc1ccc2[NH+]=C([O-])C(O)Oc2c1 C9H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-6404 InChI InChI=1S/C9H9NO4/c1-13-5-2-3-6-7(4-5)14-9(12)8(11)10-6/h2-4,9,12H,1H3,(H,10,11) C9H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD-6404 InChIKey NDEPTLCFICMYLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6405 SMILE [O-]C1=[NH+]c2ccccc2OC1 C8H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-6405 InChI InChI=1S/C8H7NO2/c10-8-5-11-7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10) C8H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-6405 InChIKey QRCGFTXRXYMJOS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-641 SMILE CC(O)(CCOP([O-])(=O)OP(O)([O-])=O)CC([O-])=O C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD-641 InChI InChI=1S/C6H14O10P2/c1-6(9,4-5(7)8)2-3-15-18(13,14)16-17(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H,13,14)(H2,10,11,12)/p-3/t6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD-641 InChIKey SIGQQUBJQXSAMW-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-22 +CPD-642 SMILE C\C1=C2\N\C(=C/C3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)\[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +CPD-642 InChI InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-7/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1 C43H43N4O16 -7 Marvin 26.1 7 2026-09-22 +CPD-642 InChIKey AILJETHLKULYHE-IHDLTXBCSA-G Marvin 26.1 7 2026-09-22 +CPD-6421 SMILE COC(=O)\C=C\c1ccccc1 C10H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-6421 InChI InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7+ C10H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-6421 InChIKey CCRCUPLGCSFEDV-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +CPD-643 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(c(CC([O-])=O)c4CCC([O-])=O)[C@](C)(O)[C@@]45N\C(=C/C1=[NH+]2)[C@@H](CCC([O-])=O)[C@]4(C)CC(=O)O5)c(CCC([O-])=O)c3CC([O-])=O C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +CPD-643 InChI InChI=1S/C43H50N4O17/c1-40(17-37(60)61)23(6-10-33(52)53)28-15-27-21(12-35(56)57)19(4-8-31(48)49)25(44-27)14-26-20(5-9-32(50)51)22(13-36(58)59)39(46-26)42(3,63)43-41(2,18-38(62)64-43)24(7-11-34(54)55)29(47-43)16-30(40)45-28/h15-16,23-24,44,46-47,63H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-6/b28-15-,29-16-/t23-,24-,40+,41+,42+,43-/m1/s1 C43H44N4O17 -6 Marvin 26.1 7 2026-09-22 +CPD-643 InChIKey KJHZYYJBHKAUHS-NXWQJPGNSA-H Marvin 26.1 7 2026-09-22 +CPD-644 SMILE [NH3+][C@@H]([C@@H](O)c1ccccc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-644 InChI InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +CPD-644 InChIKey VHVGNTVUSQUXPS-YUMQZZPRSA-N Marvin 26.1 7 2026-09-22 +CPD-6441 SMILE COC(=O)c1ccccc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-6441 InChI InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3 C8H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-6441 InChIKey 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InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H C14H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-647 InChIKey ISAOCJYIOMOJEB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-648 SMILE O[C@H](C#N)c1ccc(O)cc1 C8H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-648 InChI InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1 C8H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-648 InChIKey HOOOPXDSCKBLFG-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD-6481 SMILE COc1cc(CC=C)ccc1O C10H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-6481 InChI InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 C10H12O2 0 Marvin 26.1 7 2026-09-22 +CPD-6481 InChIKey RRAFCDWBNXTKKO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6482 SMILE COc1ccc(CC=C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-6482 InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 C11H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-6482 InChIKey ZYEMGPIYFIJGTP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6483 SMILE Oc1ccc(CC=C)cc1 C9H10O 0 Marvin 26.1 7 2026-09-22 +CPD-6483 InChI InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2 C9H10O 0 Marvin 26.1 7 2026-09-22 +CPD-6483 InChIKey RGIBXDHONMXTLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6484 SMILE COc1ccc(CC=C)cc1 C10H12O 0 Marvin 26.1 7 2026-09-22 +CPD-6484 InChI InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 C10H12O 0 Marvin 26.1 7 2026-09-22 +CPD-6484 InChIKey ZFMSMUAANRJZFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6485 SMILE CC(=O)C(O)CO C4H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-6485 InChI InChI=1S/C4H8O3/c1-3(6)4(7)2-5/h4-5,7H,2H2,1H3 C4H8O3 0 Marvin 26.1 7 2026-09-22 +CPD-6485 InChIKey SEYLPRWNVFCVRQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-649 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-649 InChI InChI=1S/C18H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h17-18,20H,2-16,19H2,1H3,(H2,21,22,23)/p-1/t17-,18+/m0/s1 C18H39NO5P -1 Marvin 26.1 7 2026-09-22 +CPD-649 InChIKey YHEDRJPUIRMZMP-ZWKOTPCHSA-M Marvin 26.1 7 2026-09-22 +CPD-65 SMILE N#CSCc1ccccc1 C8H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-65 InChI InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7NS 0 Marvin 26.1 7 2026-09-22 +CPD-65 InChIKey ABNDFSOIUFLJAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-650 SMILE C[C@@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-650 InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,18-,19-,20+,24-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-650 InChIKey QHHKKMYHDBRONY-WZZMXTMRSA-I Marvin 26.1 7 2026-09-22 +CPD-6501 SMILE CC(=O)OCc1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-6501 InChI InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O2 0 Marvin 26.1 7 2026-09-22 +CPD-6501 InChIKey QUKGYYKBILRGFE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-651 SMILE CC(=O)[C@]12N\C(=C/C3=[NH+]C(Cc4[nH]c(CC5=NC1=C(CC([O-])=O)[C@@]5(C)CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +CPD-651 InChI InChI=1S/C44H52N4O17/c1-20(49)44-40-25(14-37(60)61)41(2,12-11-35(56)57)30(47-40)16-27-21(5-8-32(50)51)22(13-36(58)59)26(45-27)15-28-23(6-9-33(52)53)42(3,18-38(62)63)31(46-28)17-29(48-44)24(7-10-34(54)55)43(44,4)19-39(64)65/h17,24,45,48H,5-16,18-19H2,1-4H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/p-7/b29-17-/t24-,41-,42+,43+,44+/m1/s1 C44H45N4O17 -7 Marvin 26.1 7 2026-09-22 +CPD-651 InChIKey IOBDBIPWYQGVMM-OQIQSJIMSA-G Marvin 26.1 7 2026-09-22 +CPD-653 SMILE 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[NH3+][C@@H](CC1(C=CC(O)C=C1)C([O-])=O)C([O-])=O C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-659 InChI InChI=1S/C10H13NO5/c11-7(8(13)14)5-10(9(15)16)3-1-6(12)2-4-10/h1-4,6-7,12H,5,11H2,(H,13,14)(H,15,16)/p-1/t6?,7-,10?/m0/s1 C10H12NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-659 InChIKey MIEILDYWGANZNH-DSQUFTABSA-M Marvin 26.1 7 2026-09-22 +CPD-66 SMILE OC(C([O-])=O)C(=O)C([O-])=O C4H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-66 InChI InChI=1S/C4H4O6/c5-1(3(7)8)2(6)4(9)10/h1,5H,(H,7,8)(H,9,10)/p-2 C4H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD-66 InChIKey RMHHUKGVZFVHED-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-660 SMILE O[C@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-660 InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m1/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +CPD-660 InChIKey BJEPYKJPYRNKOW-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +CPD-6601 SMILE CC(C)C[C@@H](N=C([O-])CN=C([O-])C(C)(C)N=C([O-])[C@@H](N=C([O-])C(C)(C)N=C([O-])[C@@H](CCC([O-])=N)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCN1C(=O)C(C)(C)N=C(C)[O-])C(C)C)C([O-])=NC(C)(C)C(=O)N1CCC[C@H]1C(C)[NH2+][C@H](C(C)C)C([O-])=NC(C)(C)C([O-])=NC(C)(C)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=N)C([O-])=N[C@H](CO)Cc1ccccc1 C93H135N22O24 -19 Marvin 26.1 7 2026-09-22 +CPD-6601 InChI 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InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m1/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-6744 InChIKey GKDKOMAJZATYAY-UOTPTPDRSA-H Marvin 26.1 7 2026-09-22 +CPD-6745 SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-6745 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4+,5-,6+ C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-6745 InChIKey GKDKOMAJZATYAY-QWBQGLJISA-H Marvin 26.1 7 2026-09-22 +CPD-6746 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-6746 InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4+,5-,6+ C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD-6746 InChIKey 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7 2026-09-22 +CPD-677 SMILE [NH3+][C@@H](COC([O-])=N)C([O-])=O C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-677 InChI InChI=1S/C4H8N2O4/c5-2(3(7)8)1-10-4(6)9/h2H,1,5H2,(H2,6,9)(H,7,8)/p-1/t2-/m0/s1 C4H7N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD-677 InChIKey MYFVWSDZEBSNKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD-678 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-22 +CPD-678 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-22 +CPD-678 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-6781 SMILE O[C@@H]1[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-6781 InChI InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/p-8/t1-,2-,3+,4+,5-,6+/m1/s1 C6H8O18P4 -8 Marvin 26.1 7 2026-09-22 +CPD-6781 InChIKey MRVYFOANPDTYBY-JIGFOQOZSA-F Marvin 26.1 7 2026-09-22 +CPD-6782 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-6782 InChI InChI=1S/C6H15O15P3/c7-1-2(8)4(19-22(10,11)12)6(21-24(16,17)18)5(3(1)9)20-23(13,14)15/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/p-6/t1-,2-,3+,4-,5-,6-/m0/s1 C6H9O15P3 -6 Marvin 26.1 7 2026-09-22 +CPD-6782 InChIKey GKDKOMAJZATYAY-PTQMNWPWSA-H Marvin 26.1 7 2026-09-22 +CPD-6783 SMILE O[C@H]1[C@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-6783 InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4-,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD-6783 InChIKey PUVHMWJJTITUGO-PTQMNWPWSA-J Marvin 26.1 7 2026-09-22 +CPD-679 SMILE C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(\C=C4/N[C@@](C)([C@@H]5N=C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49N4O16 -7 Marvin 26.1 7 2026-09-22 +CPD-679 InChI InChI=1S/C44H56N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,25,39,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,25+,39-,40-,41+,42+,43+,44+/m1/s1 C44H49N4O16 -7 Marvin 26.1 7 2026-09-22 +CPD-679 InChIKey KIAIWUYRVXWYAI-VFRONJJUSA-G Marvin 26.1 7 2026-09-22 +CPD-68 SMILE [NH3+]C1(CC1)C([O-])=O C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-68 InChI InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD-68 InChIKey PAJPWUMXBYXFCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-680 SMILE 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InChIKey KXSDPILWMGFJMM-OPRDCNLKSA-N Marvin 26.1 7 2026-09-22 +CPD-683 SMILE O[C@H]1[C@@H](O[C@@H]2COP([O-])(=O)O[C@@H]12)N1C=CC(=N)N=C1[O-] C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +CPD-683 InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/p-2/t4-,6-,7-,8-/m1/s1 C9H10N3O7P -2 Marvin 26.1 7 2026-09-22 +CPD-683 InChIKey WCPTXJJVVDAEMW-XVFCMESISA-L Marvin 26.1 7 2026-09-22 +CPD-684 SMILE C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-684 InChI InChI=1S/C20H32/c1-15-8-6-10-16(2)12-13-18-19(20(18,4)5)14-17(3)11-7-9-15/h9-10,14,18-19H,6-8,11-13H2,1-5H3/b15-9+,16-10+,17-14+ C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-684 InChIKey ZJMVJDFTNPZVMB-QOCMWZQCSA-N Marvin 26.1 7 2026-09-22 +CPD-685 SMILE CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1O C10H18O 0 Marvin 26.1 7 2026-09-22 +CPD-685 InChI InChI=1S/C10H18O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1 C10H18O 0 Marvin 26.1 7 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C\C1=C2\N[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)N=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N)\C(C)=C2/[NH+]=C(/C=C3\[NH+]=C1[C@@H](CCC([O-])=O)C3(C)C)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=N C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +CPD-688 InChI InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/p-5/b28-18-,38-21-,39-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1 C45H57N6O12 -5 Marvin 26.1 7 2026-09-22 +CPD-688 InChIKey BYLRAQWTUVCQLV-BRPYDKQXSA-I Marvin 26.1 7 2026-09-22 +CPD-6881 SMILE Oc1cc(O)c(C(=O)c2ccccc2)c(O)c1 C13H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-6881 InChI InChI=1S/C13H10O4/c14-9-6-10(15)12(11(16)7-9)13(17)8-4-2-1-3-5-8/h1-7,14-16H C13H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-6881 InChIKey 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Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 C13H8O6 0 Marvin 26.1 7 2026-09-22 +CPD-6885 InChI InChI=1S/C13H8O6/c14-5-3-8(17)10-9(4-5)19-13-7(16)2-1-6(15)11(13)12(10)18/h1-4,14-17H C13H8O6 0 Marvin 26.1 7 2026-09-22 +CPD-6885 InChIKey MPXAWSABMVLIBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6886 SMILE Oc1cc([O-])cc2Oc3c(O)c([O-])ccc3C(=O)c12 C13H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6886 InChI InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-2 C13H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD-6886 InChIKey CCEBJWKUMKKCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-689 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +CPD-689 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +CPD-689 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +CPD-69 SMILE [O-]C#N CNO -1 Marvin 26.1 7 2026-09-22 +CPD-69 InChI InChI=1S/CHNO/c2-1-3/h3H/p-1 CNO -1 Marvin 26.1 7 2026-09-22 +CPD-69 InChIKey XLJMAIOERFSOGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-690 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +CPD-690 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +CPD-690 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 +CPD-6901 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-6901 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-6901 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-22 +CPD-691 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +CPD-691 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +CPD-691 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 +CPD-692 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-692 InChI InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H20O3 0 Marvin 26.1 7 2026-09-22 +CPD-692 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-22 +CPD-693 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-693 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 +CPD-693 InChIKey JLIDBLDQVAYHNE-YKALOCIXSA-M Marvin 26.1 7 2026-09-22 +CPD-694 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +CPD-694 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +CPD-694 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 +CPD-6941 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-22 +CPD-6941 InChI InChI=1S/C2H6ClO3P/c3-1-2-7(4,5)6/h1-2H2,(H2,4,5,6)/p-1 C2H5ClO3P -1 Marvin 26.1 7 2026-09-22 +CPD-6941 InChIKey UDPGUMQDCGORJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-6942 SMILE NC(=[NH2+])NCCCCC([O-])=O C6H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-6942 InChI InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9) C6H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-6942 InChIKey UKUBCVAQGIZRHL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6943 SMILE NC(=[NH2+])NCCCCCC([O-])=O C7H15N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-6943 InChI InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10) C7H15N3O2 0 Marvin 26.1 7 2026-09-22 +CPD-6943 InChIKey NSDYIDKTTPXCRH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6944 SMILE NC(=[NH2+])NOCCC([O-])=N C4H10N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-6944 InChI InChI=1S/C4H10N4O2/c5-3(9)1-2-10-8-4(6)7/h1-2H2,(H2,5,9)(H4,6,7,8) C4H10N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-6944 InChIKey YIKFZYLCEQFNSC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6945 SMILE NC(=[NH2+])NCCCCC(O)=N C6H15N4O 1 Marvin 26.1 7 2026-09-22 +CPD-6945 InChI InChI=1S/C6H14N4O/c7-5(11)3-1-2-4-10-6(8)9/h1-4H2,(H2,7,11)(H4,8,9,10)/p+1 C6H15N4O 1 Marvin 26.1 7 2026-09-22 +CPD-6945 InChIKey SXCPWPDVSBBIAL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-6947 SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C30H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-6947 InChI InChI=1S/C30H44O2/c1-22(2)11-8-12-23(3)13-9-14-24(4)15-10-16-25(5)19-20-26-21-29(31)27-17-6-7-18-28(27)30(26)32/h6-7,17-19,21-24H,8-16,20H2,1-5H3/b25-19+/t23-,24-/m1/s1 C30H44O2 0 Marvin 26.1 7 2026-09-22 +CPD-6947 InChIKey UDYIPZFWVJJQJF-KQPZCCJBSA-N Marvin 26.1 7 2026-09-22 +CPD-6948 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-6948 InChI InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21-,22-,23+,24-,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-6948 InChIKey JFSHUTJDVKUMTJ-QHPUVITPSA-N Marvin 26.1 7 2026-09-22 +CPD-6949 SMILE C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CCC1=C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-6949 InChI InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-6949 InChIKey XWMMEBCFHUKHEX-ZJJHUPNDSA-N Marvin 26.1 7 2026-09-22 +CPD-695 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13CC(=C)[C@@](O)(C1)CC[C@@H]23)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-695 InChI InChI=1S/C20H28O5/c1-11-9-19-10-20(11,25)8-5-12(19)17(2)6-4-7-18(3,16(23)24)14(17)13(19)15(21)22/h12-14,25H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,17-,18+,19-,20-/m0/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD-695 InChIKey CZEMYYICWZPENF-VOLTXKGXSA-L Marvin 26.1 7 2026-09-22 +CPD-6950 SMILE C[C@H]1C2C3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC=C1C C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-6950 InChI 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CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O6 0 Marvin 26.1 7 2026-09-22 +CPD-697 InChI InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 C28H48O6 0 Marvin 26.1 7 2026-09-22 +CPD-697 InChIKey IXVMHGVQKLDRKH-KNBKMWSGSA-N Marvin 26.1 7 2026-09-22 +CPD-6970 SMILE CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-6970 InChI InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1 C15H20ClN3O 0 Marvin 26.1 7 2026-09-22 +CPD-6970 InChIKey RMOGWMIKYWRTKW-UONOGXRCSA-N Marvin 26.1 7 2026-09-22 +CPD-6971 SMILE C[C@@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C20H25O4 -1 Marvin 26.1 7 2026-09-22 +CPD-6971 InChI 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SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)COC2=O)C(=C)C5 C20H25O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6974 InChI InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/p-1/t11-,12+,13+,14-,15-,18+,19-,20+/m1/s1 C20H25O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6974 InChIKey QYXZQZMPZUEEML-SHJCSGKRSA-M Marvin 26.1 7 2026-09-22 +CPD-6975 SMILE C[C@]12[C@H]3[C@H](C([O-])=O)[C@@]45C[C@@H](CC[C@H]4[C@]3(OC1=O)C=C[C@@H]2O)C(=C)C5 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6975 InChI InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1 C19H21O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6975 InChIKey SEEGHKWOBVVBTQ-UKJRIFTCSA-M Marvin 26.1 7 2026-09-22 +CPD-6976 SMILE Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)C([O-])=O)cc1 C18H15O6 -1 Marvin 26.1 7 2026-09-22 +CPD-6976 InChI 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InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-5,7,14,16,18-19H,6H2/t14-/m0/s1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-6996 InChIKey UABMFOBSIHSWFQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-6997 SMILE OC1Oc2cc(O)c(O)cc2C(=O)C1c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-6997 InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)13-14(19)9-5-10(17)11(18)6-12(9)21-15(13)20/h1-6,13,15-18,20H C15H12O6 0 Marvin 26.1 7 2026-09-22 +CPD-6997 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-6998 SMILE Oc1ccc(cc1)C1=COc2cc([O-])c(O)cc2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6998 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 +CPD-6998 InChIKey GYLUFQJZYAJQDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe] H8Fe4S4 0 Marvin 26.1 7 2026-09-22 +CPD-7 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2 H8Fe4S4 0 Marvin 26.1 7 2026-09-22 +CPD-7 InChIKey PTTXNOSMDBWCQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-70 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)C(O)[C@@H](O)C[*])[C@H](O)[C@H](O)COP([O-])([O-])=O C18H36NO22P3R -3 Marvin 26.1 7 2026-09-22 +CPD-700 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-700 InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +CPD-700 InChIKey ZEPNVCGPJXYABB-LOIOQLKMSA-N Marvin 26.1 7 2026-09-22 +CPD-7000 SMILE CC(C)C=O C4H8O 0 Marvin 26.1 7 2026-09-22 +CPD-7000 InChI InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-22 +CPD-7000 InChIKey AMIMRNSIRUDHCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7002 SMILE C[C@@H](CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O)CC\C=C(/C)CCC=C(C)C C20H35O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7002 InChI InChI=1S/C20H38O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,15,19H,6-8,10,12-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,20-15+/t19-/m1/s1 C20H35O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7002 InChIKey YJGANOFPASCZBK-WCNZLWBOSA-K Marvin 26.1 7 2026-09-22 +CPD-7003 SMILE C[C@H](CCC[C@H](C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7003 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7003 InChIKey VZBGWADXUJSBTI-PYDDKJGSSA-K Marvin 26.1 7 2026-09-22 +CPD-7004 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H71MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7004 InChI InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41,51,57,61H,1,14-17,19,21-25,27H2,2-12H3;/q;+2/p+1/b32-20+,34-26+,42-28-,43-29-,47-30-,52-50-;/t33-,37+,41+,51?;/m1./s1 C55H71MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7004 InChIKey NZQNKVRPFQWCAF-UPOLZRBWSA-O Marvin 26.1 7 2026-09-22 +CPD-7005 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H69MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7005 InChI InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51,57,61H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p+1/b32-20+,33-22+,34-26+,42-28-,43-29-,47-30-,52-50-;/t37-,41-,51?;/m0./s1 C55H69MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7005 InChIKey DEUDRJWHLUJFMK-GKQRUGJESA-O Marvin 26.1 7 2026-09-22 +CPD-7006 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H73MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7006 InChI 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C27H34O14 0 Marvin 26.1 7 2026-09-22 +CPD-7067 InChI InChI=1S/C27H34O14/c1-11-20(33)22(35)24(37)26(38-11)41-25-23(36)21(34)18(10-28)40-27(25)39-14-8-16(31)19(17(32)9-14)15(30)7-4-12-2-5-13(29)6-3-12/h2-3,5-6,8-9,11,18,20-29,31-37H,4,7,10H2,1H3/t11-,18-,20-,21-,22+,23+,24+,25-,26-,27-/m0/s1 C27H34O14 0 Marvin 26.1 7 2026-09-22 +CPD-7067 InChIKey CWBZAESOUBENAP-IKACCGSXSA-N Marvin 26.1 7 2026-09-22 +CPD-7069 SMILE COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc2O)cc1O C28H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-7069 InChI InChI=1S/C28H36O15/c1-11-21(33)23(35)25(37)27(41-11)40-10-19-22(34)24(36)26(38)28(43-19)42-13-8-16(31)20(17(32)9-13)14(29)5-3-12-4-6-18(39-2)15(30)7-12/h4,6-9,11,19,21-28,30-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 C28H36O15 0 Marvin 26.1 7 2026-09-22 +CPD-7069 InChIKey RLZYBHOBTOBLGG-PJOVQGMDSA-N Marvin 26.1 7 2026-09-22 +CPD-707 SMILE 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2026-09-22 +CPD-7075 InChIKey QUQPHWDTPGMPEX-QJBIFVCTSA-N Marvin 26.1 7 2026-09-22 +CPD-7076 SMILE CCC(C)C([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7076 InChI InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7076 InChIKey WLAMNBDJUVNPJU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7077 SMILE C\C=C(/C)C([O-])=O C5H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7077 InChI InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3+ C5H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7077 InChIKey UIERETOOQGIECD-ONEGZZNKSA-M Marvin 26.1 7 2026-09-22 +CPD-7078 SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7078 InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9-,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7078 InChIKey JAGVZTPGBCMIPN-HVMPVDAASA-L Marvin 26.1 7 2026-09-22 +CPD-7079 SMILE COc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)cc1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-7079 InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-7079 InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N Marvin 26.1 7 2026-09-22 +CPD-708 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O 0 Marvin 26.1 7 2026-09-22 +CPD-708 InChI InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,22-26,29H,7-16H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H48O 0 Marvin 26.1 7 2026-09-22 +CPD-708 InChIKey CPQUIAPJXYFMHN-PODYLUTMSA-N Marvin 26.1 7 2026-09-22 +CPD-7080 SMILE COc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-7080 InChI InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 C16H14O5 0 Marvin 26.1 7 2026-09-22 +CPD-7080 InChIKey HMUJXQRRKBLVOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7081 SMILE CC[C@H]1C[C@]1(N=C(O)C1=C[C@H](CC)C[C@H]2[C@@H]1CCC2=O)C(C)=C C20H29NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7081 InChI InChI=1S/C20H29NO2/c1-5-13-9-16-15(7-8-18(16)22)17(10-13)19(23)21-20(12(3)4)11-14(20)6-2/h10,13-16H,3,5-9,11H2,1-2,4H3,(H,21,23)/t13-,14+,15+,16+,20+/m1/s1 C20H29NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7081 InChIKey YKXGLBBFZOVSBK-HYUNPYRHSA-N Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD-7099 InChIKey YPHMISFOHDHNIV-FSZOTQKASA-M Marvin 26.1 7 2026-09-22 +CPD-71 SMILE C[C@H](CCC[C@@H](C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-71 InChI InChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H75N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-71 InChIKey MNYDLIUNNOCPHG-FJWDCHQMSA-I Marvin 26.1 7 2026-09-22 +CPD-710 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O 0 Marvin 26.1 7 2026-09-22 +CPD-710 InChI InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1 C28H50O 0 Marvin 26.1 7 2026-09-22 +CPD-710 InChIKey ARYTXMNEANMLMU-ATEDBJNTSA-N Marvin 26.1 7 2026-09-22 +CPD-7100 SMILE CC(C)[C@H](C([O-])=O)C(=O)C([O-])=O C7H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-7100 InChI InChI=1S/C7H10O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-4H,1-2H3,(H,9,10)(H,11,12)/p-2/t4-/m0/s1 C7H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-7100 InChIKey HIIZAGQWABAMRR-BYPYZUCNSA-L Marvin 26.1 7 2026-09-22 +CPD-7101 SMILE Cc1c(CC([O-])=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H15N4O2S 1 Marvin 26.1 7 2026-09-22 +CPD-7101 InChI InChI=1S/C12H14N4O2S/c1-7-10(3-11(17)18)19-6-16(7)5-9-4-14-8(2)15-12(9)13/h4,6H,3,5H2,1-2H3,(H2-,13,14,15,17,18)/p+1 C12H15N4O2S 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3/p-1/t20-/m1/s1 C20H27O5 -1 Marvin 26.1 7 2026-09-22 +CPD-7108 InChIKey DRSITEVYZGOOQG-HXUWFJFHSA-M Marvin 26.1 7 2026-09-22 +CPD-7109 SMILE CC(C)CC(=O)c1c(O)cc(O)c(CC=C(C)C)c1O C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-7109 InChI InChI=1S/C16H22O4/c1-9(2)5-6-11-12(17)8-14(19)15(16(11)20)13(18)7-10(3)4/h5,8,10,17,19-20H,6-7H2,1-4H3 C16H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-7109 InChIKey LWLGKGHHVBVDKB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-711 SMILE CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-711 InChI InChI=1S/C28H50O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h17-26,29-30H,7-16H2,1-6H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,27-,28-/m1/s1 C28H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-711 InChIKey XOCKKQKIUYNBRG-XYCVKZCMSA-N Marvin 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Marvin 26.1 7 2026-09-22 +CPD-7157 SMILE COc1cccc2Oc3c4[C@@H]5C=CO[C@@H]5Oc4cc(OC)c3C(=O)c12 C19H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-7157 InChI InChI=1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1 C19H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-7157 InChIKey JKUJKKGMOZDDJV-ZRNGKTOUSA-N Marvin 26.1 7 2026-09-22 +CPD-7158 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O4 0 Marvin 26.1 7 2026-09-22 +CPD-7158 InChI InChI=1S/C53H82O4/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)50(54)52(56)53(57-12)51(49)55/h21,23,25,27,29,31,33,35,37,54-56H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H82O4 0 Marvin 26.1 7 2026-09-22 +CPD-7158 InChIKey ALAJATOGWWBPQT-NSCWJZNLSA-N Marvin 26.1 7 2026-09-22 +CPD-716 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-716 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-716 InChIKey SBSXXCCMIWEPEE-GZKYLSGOSA-N Marvin 26.1 7 2026-09-22 +CPD-7162 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +CPD-7162 InChI 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31R -1 Marvin 26.1 7 2026-09-22 +CPD-7189 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7189 InChI InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7189 InChIKey RZPAXNJLEKLXNO-QUOSNDFLSA-N Marvin 26.1 7 2026-09-22 +CPD-719 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-719 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-22 +CPD-719 InChIKey SBSXXCCMIWEPEE-SELDZKRUSA-N Marvin 26.1 7 2026-09-22 +CPD-7190 SMILE CC[C@H](C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7190 InChI InChI=1S/C29H50O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h8,18-20,22-27,30-31H,7,9-17H2,1-6H3/t19-,20+,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7190 InChIKey YCZQDKIUGZGCAN-REJZWNMHSA-N Marvin 26.1 7 2026-09-22 +CPD-7191 SMILE C\C=C(\C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7191 InChI InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h7-8,18-19,22-27,30-31H,9-17H2,1-6H3/b20-7-/t19-,22-,23-,24+,25-,26-,27-,28-,29+/m0/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7191 InChIKey IYBGBNAVLWUPQU-YFTYSLQTSA-N Marvin 26.1 7 2026-09-22 +CPD-7192 SMILE CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7192 InChI InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27+/m0/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7192 InChIKey IPYACDRNRIVGLI-DNFOGROMSA-N Marvin 26.1 7 2026-09-22 +CPD-7193 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O 0 Marvin 26.1 7 2026-09-22 +CPD-7193 InChI 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InChI=1S/C9H17N2O7P/c1-6(12)11-7(9(14)15)3-2-4-10-8(13)5-19(16,17)18/h7H,2-5H2,1H3,(H,10,13)(H,11,12)(H,14,15)(H2,16,17,18)/p-3/t7-/m0/s1 C9H14N2O7P -3 Marvin 26.1 7 2026-09-22 +CPD-7225 InChIKey KUGZSRGMHASJIM-ZETCQYMHSA-K Marvin 26.1 7 2026-09-22 +CPD-7227 SMILE OC(CC[NH2+][C@@H](CCN1CC[C@H]1C([O-])=O)C([O-])=O)C([O-])=O C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +CPD-7227 InChI InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-,9?/m0/s1 C12H18N2O7 -2 Marvin 26.1 7 2026-09-22 +CPD-7227 InChIKey CUZKLRTTYZOCSD-JVIMKECRSA-L Marvin 26.1 7 2026-09-22 +CPD-7228 SMILE [O-]C(=O)[C@H](CCN1CC[C@H]1C([O-])=O)[NH2+]CCC(=O)C([O-])=O C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +CPD-7228 InChI InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t7-,8-/m0/s1 C12H16N2O7 -2 Marvin 26.1 7 2026-09-22 +CPD-7228 InChIKey PSBHIGYNXQIUQY-YUMQZZPRSA-L Marvin 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InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-7230 InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-22 +CPD-7231 SMILE O[C@@H](CN1CC[C@H]1C([O-])=O)[C@H]([NH2+]CC[C@H](O)C([O-])=O)C([O-])=O C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7231 InChI InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t6-,7-,8-,9-/m0/s1 C12H18N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7231 InChIKey GJRGEVKCJPPZIT-JBDRJPRFSA-L Marvin 26.1 7 2026-09-22 +CPD-7233 SMILE CC(=O)Cc1ccccc1 C9H10O 0 Marvin 26.1 7 2026-09-22 +CPD-7233 InChI InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3 C9H10O 0 Marvin 26.1 7 2026-09-22 +CPD-7233 InChIKey QCCDLTOVEPVEJK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7234 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=C\C([O-])=O C15H19O5 -1 Marvin 26.1 7 2026-09-22 +CPD-7234 InChI InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/p-1/b5-4+,10-6-/t14-,15-/m1/s1 C15H19O5 -1 Marvin 26.1 7 2026-09-22 +CPD-7234 InChIKey AVFORCKFTWHFAR-ZSIFGTMLSA-M Marvin 26.1 7 2026-09-22 +CPD-7235 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-7235 InChI InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 C24H39O3 -1 Marvin 26.1 7 2026-09-22 +CPD-7235 InChIKey SMEROWZSTRWXGI-HVATVPOCSA-M Marvin 26.1 7 2026-09-22 +CPD-7236 SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7236 InChI InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7236 InChIKey DGABKXLVXPYZII-PLYQRAMGSA-M Marvin 26.1 7 2026-09-22 +CPD-7237 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-7237 InChI InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O3 0 Marvin 26.1 7 2026-09-22 +CPD-7237 InChIKey UQPYXHJTHPHOMM-NIBOIBLTSA-N Marvin 26.1 7 2026-09-22 +CPD-7238 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7238 InChI InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 C27H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-7238 InChIKey APYVEUGLZHAHDJ-TVRYRFOISA-N Marvin 26.1 7 2026-09-22 +CPD-7239 SMILE CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7239 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7239 InChIKey IOWMKBFJCNLRTC-XWXSNNQWSA-N Marvin 26.1 7 2026-09-22 +CPD-724 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H50O5 0 Marvin 26.1 7 2026-09-22 +CPD-724 InChI InChI=1S/C28H50O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-26,29-33H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+/m0/s1 C28H50O5 0 Marvin 26.1 7 2026-09-22 +CPD-724 InChIKey CVXIEYXJQSRIAC-KLUYZAHOSA-N Marvin 26.1 7 2026-09-22 +CPD-7240 SMILE CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7240 InChI InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-7240 InChIKey IOWMKBFJCNLRTC-RNCHBCSGSA-N Marvin 26.1 7 2026-09-22 +CPD-7242 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(=O)c1ccccc1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-7242 InChI InChI=1S/C29H40N7O18P3S/c1-29(2,23(40)26(41)32-9-8-18(37)31-10-11-58-28(42)20(38)16-6-4-3-5-7-16)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(39)27(52-17)36-15-35-19-24(30)33-14-34-25(19)36/h3-7,14-15,17,21-23,27,39-40H,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,21-,22-,23+,27-/m1/s1 C29H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-7242 InChIKey FISPFQWSJIRGHD-SVHODSNWSA-I Marvin 26.1 7 2026-09-22 +CPD-7243 SMILE C[C@H](CC\C=C(/C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-7243 InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-5/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 C48H73N7O20P3S -5 Marvin 26.1 7 2026-09-22 +CPD-7243 InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-I Marvin 26.1 7 2026-09-22 +CPD-7244 SMILE [NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O C14H12N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7244 InChI InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2 C14H12N2O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7244 InChIKey UMYDVEVERVKIFT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-7245 SMILE [O-]C(=O)C1CC(=NC2=C1c1[nH]c(cc1C(=O)C2=O)C([O-])=O)C([O-])=O C14H5N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-7245 InChI InChI=1S/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h2-3,15H,1H2,(H,19,20)(H,21,22)(H,23,24)/p-3 C14H5N2O8 -3 Marvin 26.1 7 2026-09-22 +CPD-7245 InChIKey OXKICPFMIQVYCB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-7246 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-7246 InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6+,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +CPD-7246 InChIKey FZLJPEPAYPUMMR-JAJWTYFOSA-K Marvin 26.1 7 2026-09-22 +CPD-7247 SMILE CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-7247 InChI InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+ C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-7247 InChIKey OVBOQVAIYMSUDT-HRYGCDPOSA-N Marvin 26.1 7 2026-09-22 +CPD-7248 SMILE CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-7248 InChI InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 C19H30O4 0 Marvin 26.1 7 2026-09-22 +CPD-7248 InChIKey VMEGFMNVSYVVOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7249 SMILE CCCCCCCCCCc1c(C)c(O)c(OC)c(OC)c1O C19H32O4 0 Marvin 26.1 7 2026-09-22 +CPD-7249 InChI InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h20-21H,5-13H2,1-4H3 C19H32O4 0 Marvin 26.1 7 2026-09-22 +CPD-7249 InChIKey FZPHMACGWIAGFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-725 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/CCCCCCCC([O-])=O C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-725 InChI InChI=1S/C18H30O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h3,7,9,11-12,15,17,21H,2,4-6,8,10,13-14,16H2,1H3,(H,19,20)/p-1/b9-7-,11-3-,15-12+/t17-/m0/s1 C18H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD-725 InChIKey UYQGVDXDXBAABN-FQSPHKRJSA-M Marvin 26.1 7 2026-09-22 +CPD-7250 SMILE [O-]S(=O)C[C@H]([NH2+][*])C([*])=O C3H5NO3R2S 0 Marvin 26.1 7 2026-09-22 +CPD-7251 SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2R2S 1 Marvin 26.1 7 2026-09-22 +CPD-7252 SMILE COc1ccc(cc1)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-7252 InChI InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 +CPD-7252 InChIKey SQFSKOYWJBQGKQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7257 SMILE C[C@H](CCC(=O)C(C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C48H73N7O21P3S -5 Marvin 26.1 7 2026-09-22 +CPD-7257 InChI 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Marvin 26.1 7 2026-09-22 +CPD-7556 InChIKey CZSSHKCZSDDOAH-UNQGMJICSA-N Marvin 26.1 7 2026-09-22 +CPD-7557 SMILE C[C@@H]1CC[C@H]([C@H]2C=C(C)CC[C@@H]12)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-7557 InChI InChI=1S/C15H22O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11,13-15H,3-7H2,1-2H3/t11-,13+,14+,15+/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-7557 InChIKey SVAPNGMAOHQQFJ-UNQGMJICSA-N Marvin 26.1 7 2026-09-22 +CPD-7558 SMILE C[C@@H](C=O)[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-7558 InChI InChI=1S/C15H24O/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)15(13)8-10/h8-9,11-15H,4-7H2,1-3H3/t11-,12+,13+,14+,15+/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-7558 InChIKey PIUSZJFEZXYOAT-QTVXIADOSA-N Marvin 26.1 7 2026-09-22 +CPD-7559 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C[C@H]12)C([O-])=O C15H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7559 InChI InChI=1S/C15H24O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10-14H,4-7H2,1-3H3,(H,16,17)/p-1/t10-,11-,12+,13+,14+/m1/s1 C15H23O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7559 InChIKey JYGAZEJXUVDYHI-DGTMBMJNSA-M Marvin 26.1 7 2026-09-22 +CPD-7560 SMILE C[C@H]([C@@H]1CC[C@@H](C)[C@@H]2CCC(C)(OO)C=C12)C([O-])=O C15H23O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7560 InChI InChI=1S/C15H24O4/c1-9-4-5-12(10(2)14(16)17)13-8-15(3,19-18)7-6-11(9)13/h8-12,18H,4-7H2,1-3H3,(H,16,17)/p-1/t9-,10-,11+,12+,15?/m1/s1 C15H23O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7560 InChIKey WCRHLQJCUOBAKM-QASSWSFNSA-M Marvin 26.1 7 2026-09-22 +CPD-7561 SMILE C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 C15H22O5 0 Marvin 26.1 7 2026-09-22 +CPD-7561 InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 C15H22O5 0 Marvin 26.1 7 2026-09-22 +CPD-7561 InChIKey BLUAFEHZUWYNDE-DCJAHCNHSA-N Marvin 26.1 7 2026-09-22 +CPD-7564 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 +CPD-7564 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 +CPD-7564 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +CPD-7590 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7590 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7590 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-22 +CPD-7591 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)[C@@H]2\C=C3/[NH+]=C(C=C4NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-22 +CPD-7591 InChI InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30,45H,3-12,15,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b25-13?,27-14?,32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-22 +CPD-7591 InChIKey IKLJISDWJAQYEG-YIMHMQNZSA-H Marvin 26.1 7 2026-09-22 +CPD-7592 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7592 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7592 InChIKey IEHAGFYMCUVQAF-VVFRLTQYSA-G Marvin 26.1 7 2026-09-22 +CPD-7598 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7598 InChI InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15- C22H37NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7598 InChIKey LGEQQWMQCRIYKG-DOFZRALJSA-N Marvin 26.1 7 2026-09-22 +CPD-76 SMILE CC(C)=CCC\C(CC([O-])=O)=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-76 InChI InChI=1S/C32H50N7O19P3S/c1-18(2)6-5-7-19(12-22(41)42)13-23(43)62-11-10-34-21(40)8-9-35-30(46)27(45)32(3,4)15-55-61(52,53)58-60(50,51)54-14-20-26(57-59(47,48)49)25(44)31(56-20)39-17-38-24-28(33)36-16-37-29(24)39/h6,13,16-17,20,25-27,31,44-45H,5,7-12,14-15H2,1-4H3,(H,34,40)(H,35,46)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-13-/t20-,25-,26-,27+,31-/m1/s1 C32H44N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-76 InChIKey BVEJAKPMABGOEE-XMLXCZKLSA-H Marvin 26.1 7 2026-09-22 +CPD-7600 SMILE C\C=C/C=O C4H6O 0 Marvin 26.1 7 2026-09-22 +CPD-7600 InChI InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2- C4H6O 0 Marvin 26.1 7 2026-09-22 +CPD-7600 InChIKey MLUCVPSAIODCQM-IHWYPQMZSA-N Marvin 26.1 7 2026-09-22 +CPD-7601 SMILE C[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])C([O-])=O C13H15N5O13P2 -4 Marvin 26.1 7 2026-09-22 +CPD-7601 InChI InChI=1S/C13H19N5O13P2/c1-4(12(22)23)30-33(26,27)31-32(24,25)28-2-5-7(19)8(20)11(29-5)18-3-15-6-9(18)16-13(14)17-10(6)21/h3-5,7-8,11,19-20H,2H2,1H3,(H6,14,16,17,21,22,23,24,25,26,27)/p-4/t4-,5+,7+,8+,11+/m0/s1 C13H16N5O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD-7601 InChIKey ICOBJZVHJXQHFU-LJRSMJOYSA-J Marvin 26.1 7 2026-09-22 +CPD-7602 SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=CC2=C1[NH+]=C([O-])NC2=O C16H17N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-7602 InChI InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20,22-24H,5-6H2,(H2,17,18,25,26)/t11-,12+,13-/m0/s1 C16H17N3O7 0 Marvin 26.1 7 2026-09-22 +CPD-7602 InChIKey HJMIIBXYFPJZBP-XQQFMLRXSA-N Marvin 26.1 7 2026-09-22 +CPD-7606 SMILE CC(OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C([O-])=O C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-22 +CPD-7606 InChI InChI=1S/C13H19N5O12P2/c1-5(13(21)22)29-32(25,26)30-31(23,24)27-2-6-8(19)9(20)12(28-6)18-4-17-7-10(14)15-3-16-11(7)18/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,23,24)(H,25,26)(H2,14,15,16)/p-2/t5?,6-,8-,9-,12-/m1/s1 C13H17N5O12P2 -2 Marvin 26.1 7 2026-09-22 +CPD-7606 InChIKey GNHJZURRZMWLRO-NRJACJQQSA-L Marvin 26.1 7 2026-09-22 +CPD-7607 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +CPD-7607 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +CPD-7607 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +CPD-7608 SMILE CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7608 InChI InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21?,22?,23?,24-,26+,27-,28+,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7608 InChIKey NTWLPZMPTFQYQI-PXOHOISBSA-N Marvin 26.1 7 2026-09-22 +CPD-7609 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]34C)C2C1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7609 InChI InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20?,21?,22?,23-,24+,27+,28-,29+,30+/m0/s1 C30H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-7609 InChIKey ZEGUWBQDYDXBNS-CVPOBCMLSA-N Marvin 26.1 7 2026-09-22 +CPD-761 SMILE [O-]C(=O)CC1OC(=O)C=C1C([O-])=O C7H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-761 InChI InChI=1S/C7H6O6/c8-5(9)2-4-3(7(11)12)1-6(10)13-4/h1,4H,2H2,(H,8,9)(H,11,12)/p-2 C7H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD-761 InChIKey QPUXSMUBBURPLF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-7610 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]34C)C2C1 C30H50O3 0 Marvin 26.1 7 2026-09-22 +CPD-7610 InChI InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20?,21?,22?,23-,24+,26+,27-,28+,29+,30+/m0/s1 C30H50O3 0 Marvin 26.1 7 2026-09-22 +CPD-7610 InChIKey YOQAQNKGFOLRGT-FNBSVUNXSA-N Marvin 26.1 7 2026-09-22 +CPD-7612 SMILE CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)[C@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +CPD-7612 InChI InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/p-1/t20-,21+,22+,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1 C36H57O9 -1 Marvin 26.1 7 2026-09-22 +CPD-7612 InChIKey NARQRJFIZNOSJV-JIHAXZPOSA-M Marvin 26.1 7 2026-09-22 +CPD-7613 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-7613 InChI InChI=1S/C34H43N6O21P/c1-14(29(50)36-19(32(53)54)4-7-24(44)35-18(5-8-25(45)46)31(52)37-20(33(55)56)6-9-26(47)48)61-62(58,59)60-13-23(43)27(49)22(42)12-40-21-11-16(41)3-2-15(21)10-17-28(40)38-34(57)39-30(17)51/h2-3,10-11,14,18-20,22-23,27,42-43,49H,4-9,12-13H2,1H3,(H,35,44)(H,36,50)(H,37,52)(H,45,46)(H,47,48)(H,53,54)(H,55,56)(H,58,59)(H2,38,39,51,57)/p-8/t14-,18-,19-,20-,22-,23+,27-/m0/s1 C34H35N6O21P -8 Marvin 26.1 7 2026-09-22 +CPD-7613 InChIKey INRWYVKPDWNECI-LROHGRLLSA-F Marvin 26.1 7 2026-09-22 +CPD-7614 SMILE O=Cc1cccc2ccccc12 C11H8O 0 Marvin 26.1 7 2026-09-22 +CPD-7614 InChI InChI=1S/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H C11H8O 0 Marvin 26.1 7 2026-09-22 +CPD-7614 InChIKey SQAINHDHICKHLX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7615 SMILE [O-]C(=O)c1cccc2ccccc12 C11H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7615 InChI InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/p-1 C11H7O2 -1 Marvin 26.1 7 2026-09-22 +CPD-7615 InChIKey LNETULKMXZVUST-UHFFFAOYSA-M 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InChI InChI=1S/C14H18N2O2/c15-6-5-11-1-3-13(4-2-11)17-9-12-7-14(8-16)18-10-12/h1-4,7,10H,5-6,8-9,15-16H2/p+2 C14H20N2O2 2 Marvin 26.1 7 2026-09-22 +CPD-7645 InChIKey LTQYLODCHJEYLN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD-7646 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H]([NH3+])C([O-])=O)cc2)co1 C19H25N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-7646 InChI InChI=1S/C19H25N3O5/c20-10-16-9-14(12-27-16)11-26-15-3-1-13(2-4-15)7-8-22-18(23)6-5-17(21)19(24)25/h1-4,9,12,17H,5-8,10-11,20-21H2,(H,22,23)(H,24,25)/t17-/m0/s1 C19H25N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-7646 InChIKey NYIWEBCNBZGUSO-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +CPD-7647 SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)cc2)co1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7647 InChI InChI=1S/C24H32N4O8/c25-12-18-11-16(14-36-18)13-35-17-3-1-15(2-4-17)9-10-27-21(29)8-6-20(24(33)34)28-22(30)7-5-19(26)23(31)32/h1-4,11,14,19-20H,5-10,12-13,25-26H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)/p-2/t19-,20-/m0/s1 C24H30N4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-7647 InChIKey CSWHGZBGPFXBAH-PMACEKPBSA-L Marvin 26.1 7 2026-09-22 +CPD-7648 SMILE CON CH5NO 0 Marvin 26.1 7 2026-09-22 +CPD-7648 InChI InChI=1S/CH5NO/c1-3-2/h2H2,1H3 CH5NO 0 Marvin 26.1 7 2026-09-22 +CPD-7648 InChIKey GMPKIPWJBDOURN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7649 SMILE [NH3+]CCc1ccc(O)c(OS([O-])(=O)=O)c1 C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +CPD-7649 InChI InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13) C8H11NO5S 0 Marvin 26.1 7 2026-09-22 +CPD-7649 InChIKey NZKRYJGNYPYXJZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7650 SMILE COc1cc(CC[NH3+])ccc1O C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7650 InChI InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7650 InChIKey DIVQKHQLANKJQO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7651 SMILE COc1cc(CC([O-])=O)ccc1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7651 InChI InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 +CPD-7651 InChIKey QRMZSPFSDQBLIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7652 SMILE Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H14NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-7652 InChI InChI=1S/C11H16NO7P/c12-7-3-1-6(2-4-7)11-10(14)9(13)8(19-11)5-18-20(15,16)17/h1-4,8-11,13-14H,5,12H2,(H2,15,16,17)/p-2/t8-,9-,10-,11+/m1/s1 C11H14NO7P -2 Marvin 26.1 7 2026-09-22 +CPD-7652 InChIKey UKBUHWIOGWAJEO-DBIOUOCHSA-L Marvin 26.1 7 2026-09-22 +CPD-7654 SMILE Nc1ccccc1C(=O)CC[NH3+] C9H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-7654 InChI InChI=1S/C9H12N2O/c10-6-5-9(12)7-3-1-2-4-8(7)11/h1-4H,5-6,10-11H2/p+1 C9H13N2O 1 Marvin 26.1 7 2026-09-22 +CPD-7654 InChIKey QLPVTIQQFGWSQQ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7655 SMILE CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-7655 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-7655 InChIKey HEGSGKPQLMEBJL-RKQHYHRCSA-N Marvin 26.1 7 2026-09-22 +CPD-7656 SMILE C[NH+](CCCOc1ccc(Cl)cc1Cl)CC#C C13H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +CPD-7656 InChI InChI=1S/C13H15Cl2NO/c1-3-7-16(2)8-4-9-17-13-6-5-11(14)10-12(13)15/h1,5-6,10H,4,7-9H2,2H3/p+1 C13H16Cl2NO 1 Marvin 26.1 7 2026-09-22 +CPD-7656 InChIKey BTFHLQRNAMSNLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7657 SMILE CC(C)([NH3+])Cc1ccccc1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-7657 InChI InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3/p+1 C10H16N 1 Marvin 26.1 7 2026-09-22 +CPD-7657 InChIKey DHHVAGZRUROJKS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7658 SMILE C[C@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +CPD-7658 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m0/s1 C9H14N 1 Marvin 26.1 7 2026-09-22 +CPD-7658 InChIKey KWTSXDURSIMDCE-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +CPD-7659 SMILE C[C@@H]([NH3+])Cc1ccccc1 C9H14N 1 Marvin 26.1 7 2026-09-22 +CPD-7659 InChI InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/p+1/t8-/m1/s1 C9H14N 1 Marvin 26.1 7 2026-09-22 +CPD-7659 InChIKey KWTSXDURSIMDCE-MRVPVSSYSA-O Marvin 26.1 7 2026-09-22 +CPD-7661 SMILE CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 C18H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-7661 InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 C18H22O4 0 Marvin 26.1 7 2026-09-22 +CPD-7661 InChIKey HCZKYJDFEPMADG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7662 SMILE CCN(CC)C(=O)C(=C/c1cc(O)c([O-])c(c1)[N+]([O-])=O)\C#N C14H14N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-7662 InChI InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/p-1/b10-5- C14H14N3O5 -1 Marvin 26.1 7 2026-09-22 +CPD-7662 InChIKey JRURYQJSLYLRLN-YHYXMXQVSA-M Marvin 26.1 7 2026-09-22 +CPD-7663 SMILE CC(=O)C(=Cc1cc(O)c([O-])c(c1)[N+]([O-])=O)C(C)=O C12H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-7663 InChI InChI=1S/C12H11NO6/c1-6(14)9(7(2)15)3-8-4-10(13(18)19)12(17)11(16)5-8/h3-5,16-17H,1-2H3/p-1 C12H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD-7663 InChIKey UPMRZALMHVUCIN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7664 SMILE Cc1ccc(cc1)C(=O)c1cc(O)c([O-])c(c1)[N+]([O-])=O C14H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-7664 InChI InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/p-1 C14H10NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-7664 InChIKey MIQPIUSUKVNLNT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-7665 SMILE COc1ccc(CC[NH3+])cc1O C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7665 InChI InChI=1S/C9H13NO2/c1-12-9-3-2-7(4-5-10)6-8(9)11/h2-3,6,11H,4-5,10H2,1H3/p+1 C9H14NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7665 InChIKey WJXQFVMTIGJBFX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7666 SMILE [NH3+]CCc1cc(O)c(O)cc1O C8H12NO3 1 Marvin 26.1 7 2026-09-22 +CPD-7666 InChI InChI=1S/C8H11NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3-4,10-12H,1-2,9H2/p+1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +CPD-7666 InChIKey DIVDFFZHCJEHGG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7667 SMILE [NH3+]Cc1ccc(O)c(O)c1 C7H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7667 InChI InChI=1S/C7H9NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H,4,8H2/p+1 C7H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD-7667 InChIKey YFMPSMITLLBENU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7668 SMILE NC1=CC(=NC(=[NH2+])N1O)N1CCCCC1 C9H16N5O 1 Marvin 26.1 7 2026-09-22 +CPD-7668 InChI InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2/p+1 C9H16N5O 1 Marvin 26.1 7 2026-09-22 +CPD-7668 InChIKey ZIMGGGWCDYVHOY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-7669 SMILE CC([O-])=[NH+]c1ccc(O)cc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7669 InChI InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD-7669 InChIKey RZVAJINKPMORJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7670 SMILE CSC C2H6S 0 Marvin 26.1 7 2026-09-22 +CPD-7670 InChI InChI=1S/C2H6S/c1-3-2/h1-2H3 C2H6S 0 Marvin 26.1 7 2026-09-22 +CPD-7670 InChIKey QMMFVYPAHWMCMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7671 SMILE CS CH4S 0 Marvin 26.1 7 2026-09-22 +CPD-7671 InChI InChI=1S/CH4S/c1-2/h2H,1H3 CH4S 0 Marvin 26.1 7 2026-09-22 +CPD-7671 InChIKey LSDPWZHWYPCBBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7672 SMILE CSCCC([O-])=O C4H7O2S -1 Marvin 26.1 7 2026-09-22 +CPD-7672 InChI InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)/p-1 C4H7O2S -1 Marvin 26.1 7 2026-09-22 +CPD-7672 InChIKey CAOMCZAIALVUPA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 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1 Marvin 26.1 7 2026-09-22 +CPD-7679 InChIKey QEMXHQIAXOOASZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7682 SMILE [O-]C(=O)[C@@H]1CCCC=N1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-7682 InChI InChI=1S/C6H9NO2/c8-6(9)5-3-1-2-4-7-5/h4-5H,1-3H2,(H,8,9)/p-1/t5-/m0/s1 C6H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-7682 InChIKey CSDPVAKVEWETFG-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +CPD-7684 SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)Nc1ccc(cc1)[N+]([O-])=O C12H20N4O3 2 Marvin 26.1 7 2026-09-22 +CPD-7684 InChI InChI=1S/C12H18N4O3/c13-8-2-1-3-11(14)12(17)15-9-4-6-10(7-5-9)16(18)19/h4-7,11H,1-3,8,13-14H2,(H,15,17)/p+2/t11-/m0/s1 C12H20N4O3 2 Marvin 26.1 7 2026-09-22 +CPD-7684 InChIKey VUUNELJIFNFWJC-NSHDSACASA-P Marvin 26.1 7 2026-09-22 +CPD-7688 SMILE [NH3+]C([C@H](O)CC([O-])=O)C([O-])=O C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-7688 InChI InChI=1S/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4?/m1/s1 C5H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-7688 InChIKey LKZIEAUIOCGXBY-DPAZEOEGSA-M Marvin 26.1 7 2026-09-22 +CPD-7689 SMILE [NH3+]C(O)CCC[C@@H]([NH3+])C([O-])=O C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-7689 InChI InChI=1S/C6H14N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5?/m1/s1 C6H15N2O3 1 Marvin 26.1 7 2026-09-22 +CPD-7689 InChIKey BFNDLDRNJFLIKE-CNZKWPKMSA-O Marvin 26.1 7 2026-09-22 +CPD-7690 SMILE [NH3+][C@@H](CCC(O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-7690 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD-7690 InChIKey JHMRHRMTDUWTBU-LJJLCWGRSA-N Marvin 26.1 7 2026-09-22 +CPD-7692 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-7692 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD-7692 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-7695 SMILE 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26.1 7 2026-09-22 +CPD-8317 InChIKey WJVJJQWZSIYMIV-RQOIEFAZSA-N Marvin 26.1 7 2026-09-22 +CPD-8318 SMILE CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O10 0 Marvin 26.1 7 2026-09-22 +CPD-8318 InChI InChI=1S/C45H80O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39,42-46,49-51H,3-5,7,9-11,13,15-17,19,21-37H2,1-2H3/b8-6-,14-12-,20-18- C45H80O10 0 Marvin 26.1 7 2026-09-22 +CPD-8318 InChIKey UHPLILYACSUFNX-HLMRNWPHSA-N Marvin 26.1 7 2026-09-22 +CPD-8319 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-8319 InChI InChI=1S/C45H78O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,38-39,42-46,49-51H,3-5,7,9-11,13,15-16,21-37H2,1-2H3/b8-6-,14-12-,19-17-,20-18-/t38-,39-,42+,43+,44-,45-/m1/s1 C45H78O10 0 Marvin 26.1 7 2026-09-22 +CPD-8319 InChIKey PFWZPGMLARSXSL-HJXQFYLASA-N Marvin 26.1 7 2026-09-22 +CPD-8320 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC C43H80O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8320 InChI InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H80O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8320 InChIKey PDLAMJKMOKWLAJ-KTBSNPQYSA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C43H77O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,35,38-43,46-50H,3-4,6,8-10,12,14-16,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H76O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8322 InChIKey UHAJRYVOXHROHT-ZGIJJHGGSA-M Marvin 26.1 7 2026-09-22 +CPD-8323 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H74O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8323 InChI InChI=1S/C43H75O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,35,38-43,46-50H,3-4,6,8-10,12,15,19-34H2,1-2H3,(H,51,52)/p-1/b7-5-,13-11-,16-14-,18-17-/t35-,38-,39-,40+,41-,42-,43-/m1/s1 C43H74O13P -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C45H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40-45,48-52H,3-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H82O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8325 InChIKey KZVRAFHIKMDULK-HAVSRZFESA-M Marvin 26.1 7 2026-09-22 +CPD-8326 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H80O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8326 InChI InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,37,40-45,48-52H,3-5,7,9-11,13,15-17,19,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H80O13P -1 Marvin 26.1 7 2026-09-22 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InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40-45,48-52H,3-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8328 InChIKey JTPRPYYVVJBCFF-KCTNQGFXSA-M Marvin 26.1 7 2026-09-22 +CPD-8329 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H78O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8329 InChI InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,37,40-45,48-52H,3-5,7,9-11,13,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H78O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8329 InChIKey GOWNAKLKHNFBLL-WLDHIASMSA-M Marvin 26.1 7 2026-09-22 +CPD-8330 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H76O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8330 InChI InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H76O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8330 InChIKey WMMFFYJKTYDOCO-NENLYGQWSA-M Marvin 26.1 7 2026-09-22 +CPD-8331 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H74O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8331 InChI InChI=1S/C45H75O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,37,40-45,48-52H,3-4,9-10,15-16,21-36H2,1-2H3,(H,53,54)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 C45H74O13P -1 Marvin 26.1 7 2026-09-22 +CPD-8331 InChIKey JZZCDELPKAXQMT-SVVSVYSXSA-M Marvin 26.1 7 2026-09-22 +CPD-8332 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8332 InChI InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b18-17-/t36-,37+/m1/s1 C40H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8332 InChIKey OIWCYIUQAVBPGV-DAQGAKHBSA-M Marvin 26.1 7 2026-09-22 +CPD-8333 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8333 InChI InChI=1S/C40H74NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h11,13,17-18,36-37H,3-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b13-11-,18-17-/t36-,37+/m1/s1 C40H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8333 InChIKey ZGNVQERQNSXHHO-AOGDOVIASA-M Marvin 26.1 7 2026-09-22 +CPD-8334 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8334 InChI InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37H,3-4,6,8-10,12,14-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,18-17-/t36-,37+/m1/s1 C40H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8334 InChIKey GRXQVLCZJYBDDD-HPYWTVDESA-M Marvin 26.1 7 2026-09-22 +CPD-8335 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C40H69NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8335 InChI InChI=1S/C40H70NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,36-37H,3-4,6,8-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/p-1/b7-5-,13-11-,16-14-,18-17-/t36-,37+/m1/s1 C40H69NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8335 InChIKey URKRITHOCAKBEW-QUQIOBLVSA-M Marvin 26.1 7 2026-09-22 +CPD-8336 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C42H79NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8336 InChI InChI=1S/C42H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38-39H,3-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b20-18-/t38-,39+/m1/s1 C42H79NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8336 InChIKey AJFWREUFUPEYII-PAHWMLEVSA-M Marvin 26.1 7 2026-09-22 +CPD-8337 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8337 InChI InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38-39H,3-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,20-18-/t38-,39+/m1/s1 C42H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8337 InChIKey AGTPCXBHIGMTEU-NREGDSCDSA-M Marvin 26.1 7 2026-09-22 +CPD-8338 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8338 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,38-39H,3-11,13,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8338 InChIKey MWONMGIZXLAUBR-QUBHBNJHSA-M Marvin 26.1 7 2026-09-22 +CPD-8339 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8339 InChI InChI=1S/C42H76NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,38-39H,3-5,7,9-11,13,15-17,19,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,14-12-,20-18-/t38-,39+/m1/s1 C42H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8339 InChIKey FJJVJFAWOZTCBP-XCOFVSEPSA-M Marvin 26.1 7 2026-09-22 +CPD-8340 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C42H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8340 InChI InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38-39H,3-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8340 InChIKey ZTNFQEXYTMNFHG-SOFXVBFTSA-M Marvin 26.1 7 2026-09-22 +CPD-8341 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8341 InChI InChI=1S/C42H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,38-39H,3-5,7,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H71NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8341 InChIKey BUZGPRVYXXZJOM-LCWFRSHRSA-M Marvin 26.1 7 2026-09-22 +CPD-8342 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C42H69NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8342 InChI InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,38-39H,3-4,9-10,15-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t38-,39+/m1/s1 C42H69NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8342 InChIKey MIZPDGHDRVZLTB-AIDFJJIJSA-M Marvin 26.1 7 2026-09-22 +CPD-8343 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8343 InChI InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 C24H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8343 InChIKey ASWBNKHCZGQVJV-HSZRJFAPSA-N Marvin 26.1 7 2026-09-22 +CPD-8344 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C24H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8344 InChI InChI=1S/C24H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h10-11,23,26H,5-9,12-22H2,1-4H3/b11-10-/t23-/m1/s1 C24H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8344 InChIKey LFUDDCMNKWEORN-ZXEGGCGDSA-N Marvin 26.1 7 2026-09-22 +CPD-8345 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H54NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8345 InChI InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 C26H54NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8345 InChIKey IHNKQIMGVNPMTC-RUZDIDTESA-N Marvin 26.1 7 2026-09-22 +CPD-8346 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H52NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8346 InChI InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/b13-12-/t25-/m1/s1 C26H52NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8346 InChIKey YAMUFBLWGFFICM-PTGWMXDISA-N Marvin 26.1 7 2026-09-22 +CPD-8347 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8347 InChI InChI=1S/C26H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h9-10,12-13,25,28H,5-8,11,14-24H2,1-4H3/b10-9-,13-12-/t25-/m1/s1 C26H50NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8347 InChIKey SPJFYYJXNPEZDW-FTJOPAKQSA-N Marvin 26.1 7 2026-09-22 +CPD-8348 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[N+](C)(C)C C26H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8348 InChI InChI=1S/C26H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h6-7,9-10,12-13,25,28H,5,8,11,14-24H2,1-4H3/b7-6-,10-9-,13-12-/t25-/m1/s1 C26H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8348 InChIKey WKQNRCYKYCKESD-YVHLTTHBSA-N Marvin 26.1 7 2026-09-22 +CPD-8353 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8353 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8353 InChIKey YVYMBNSKXOXSKW-HXUWFJFHSA-N Marvin 26.1 7 2026-09-22 +CPD-8354 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8354 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8354 InChIKey DSOWUEHXZJUNID-WHXUGTBJSA-N Marvin 26.1 7 2026-09-22 +CPD-8355 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8355 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8355 InChIKey PYVRVRFVLRNJLY-MZMPXXGTSA-N Marvin 26.1 7 2026-09-22 +CPD-8356 SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8356 InChI InChI=1S/C23H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h6-7,9-10,22,25H,2-5,8,11-21,24H2,1H3,(H,27,28)/b7-6-,10-9-/t22-/m1/s1 C23H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8356 InChIKey DBHKHNGBVGWQJE-USWSLJGRSA-N Marvin 26.1 7 2026-09-22 +CPD-8357 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD-8357 InChI 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InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-/t41-/m1/s1 C43H80NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8385 InChIKey ORRMWFBUBWOGBF-QBXFUDBTSA-N Marvin 26.1 7 2026-09-22 +CPD-8386 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8386 InChI InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,41H,3-5,7,9-11,13,15-16,20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,19-17-,21-18-/t41-/m1/s1 C43H78NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8386 InChIKey YOMRACGWJSDOIN-ZJCFFPDTSA-N Marvin 26.1 7 2026-09-22 +CPD-8387 SMILE 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InChI=1S/C45H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,43H,3-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b14-12-,23-18-/t43-/m1/s1 C45H86NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8390 InChIKey UKSDTIJAYBAFLE-JGIACTMPSA-N Marvin 26.1 7 2026-09-22 +CPD-8391 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C45H84NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8391 InChI InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,43H,3-5,7,9-11,13,15-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b8-6-,14-12-,23-18-/t43-/m1/s1 C45H84NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8391 InChIKey YPNBTCGXMZRYQA-VFTHXXHWSA-N Marvin 26.1 7 2026-09-22 +CPD-8392 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H90NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8392 InChI InChI=1S/C47H90NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,45H,3-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,25-18-/t45-/m1/s1 C47H90NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8392 InChIKey QYPGZEKPAXTRRT-KLGOHHKGSA-N Marvin 26.1 7 2026-09-22 +CPD-8393 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H88NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8393 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,45H,3-5,7,9-11,13,15-17,19-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8393 InChIKey DRPHJUQOHGTYDX-STJFKRLNSA-N Marvin 26.1 7 2026-09-22 +CPD-8394 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H88NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8394 InChI InChI=1S/C47H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,45H,3-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b14-12-,19-17-,25-18-/t45-/m1/s1 C47H88NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8394 InChIKey BCNDGUIVFJJLQK-PTCCBAGUSA-N Marvin 26.1 7 2026-09-22 +CPD-8395 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H86NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8395 InChI InChI=1S/C47H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,25,45H,3-5,7,9-11,13,15-16,20-24,26-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,19-17-,25-18-/t45-/m1/s1 C47H86NO8P 0 Marvin 26.1 7 2026-09-22 +CPD-8395 InChIKey ZSZUMTHLGQVSNA-SBQDDQETSA-N Marvin 26.1 7 2026-09-22 +CPD-8396 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C44H83NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8396 InChI InChI=1S/C44H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h18,21,40-41H,3-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b21-18-/t40-,41+/m1/s1 C44H83NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8396 InChIKey OBVIJGGEHHPAMK-KQAFZYEMSA-M Marvin 26.1 7 2026-09-22 +CPD-8397 SMILE 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InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41H,3-5,7,9-11,13,15-17,19-20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8398 InChIKey YADPLOXKGSZJMY-BGFRNLFWSA-M Marvin 26.1 7 2026-09-22 +CPD-8399 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H79NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8399 InChI InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41H,3-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H79NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8399 InChIKey FCLNGSFLMPNUCH-UCOHOOIHSA-M Marvin 26.1 7 2026-09-22 +CPD-8400 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8400 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41H,3-5,7,9-11,13,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8400 InChIKey QREHMAHNWVVNGX-LTOHLDJJSA-M Marvin 26.1 7 2026-09-22 +CPD-8401 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C44H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8401 InChI InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41H,3-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H77NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8401 InChIKey NNYPFOOHJLLINH-VVYHXBNCSA-M Marvin 26.1 7 2026-09-22 +CPD-8402 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8402 InChI InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,40-41H,3-5,7,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H75NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8402 InChIKey QVNDUFCXLAYJIL-SDOLKURPSA-M Marvin 26.1 7 2026-09-22 +CPD-8403 SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C44H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8403 InChI InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21,40-41H,3-4,9-10,15-16,20,22-39,45H2,1-2H3,(H,48,49)(H,50,51)/p-1/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-/t40-,41+/m1/s1 C44H73NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8403 InChIKey NGXDZRGVXNXWSW-XZLNVBFJSA-M Marvin 26.1 7 2026-09-22 +CPD-8404 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C46H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8404 InChI InChI=1S/C46H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h18,23,42-43H,3-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b23-18-/t42-,43+/m1/s1 C46H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8404 InChIKey KFQGFVMICAOVBD-HOFUCYGESA-M Marvin 26.1 7 2026-09-22 +CPD-8405 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C46H85NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8405 InChI InChI=1S/C46H86NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,42-43H,3-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b14-12-,23-18-/t42-,43+/m1/s1 C46H85NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8405 InChIKey SQHCYMMQODRUKO-RLOSBBMUSA-M Marvin 26.1 7 2026-09-22 +CPD-8406 SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H83NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8406 InChI InChI=1S/C46H84NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,23,42-43H,3-5,7,9-11,13,15-17,19-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,23-18-/t42-,43+/m1/s1 C46H83NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8406 InChIKey QTDUQVOOXVVTTB-PFVLMJSVSA-M Marvin 26.1 7 2026-09-22 +CPD-8407 SMILE CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C46H81NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8407 InChI InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(48)54-39-42(40-55-58(52,53)56-41-43(47)46(50)51)57-45(49)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,23,42-43H,3-5,7,9-11,13,15-16,20-22,24-41,47H2,1-2H3,(H,50,51)(H,52,53)/p-1/b8-6-,14-12-,19-17-,23-18-/t42-,43+/m1/s1 C46H81NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8407 InChIKey FNWGIGDCUCAAAJ-BQGXLUQKSA-M Marvin 26.1 7 2026-09-22 +CPD-8408 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC C48H91NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8408 InChI InChI=1S/C48H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h18,25,44-45H,3-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b25-18-/t44-,45+/m1/s1 C48H91NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8408 InChIKey GXJDSBDSGLNXDP-PWKMXXSKSA-M Marvin 26.1 7 2026-09-22 +CPD-8409 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H89NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8409 InChI InChI=1S/C48H90NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,18,25,44-45H,3-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,25-18-/t44-,45+/m1/s1 C48H89NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8409 InChIKey GTPJWZAJNFLGQE-FIDPFJKPSA-M Marvin 26.1 7 2026-09-22 +CPD-841 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1NC([*])=O C7H11NO9PR -2 Marvin 26.1 7 2026-09-22 +CPD-8410 SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C48H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8410 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,25,44-45H,3-5,7,9-11,13,15-17,19-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b8-6-,14-12-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8410 InChIKey SQVLTCNSUAJVHJ-UNOXLLTHSA-M Marvin 26.1 7 2026-09-22 +CPD-8411 SMILE CCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C48H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8411 InChI InChI=1S/C48H88NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h12,14,17-19,25,44-45H,3-11,13,15-16,20-24,26-43,49H2,1-2H3,(H,52,53)(H,54,55)/p-1/b14-12-,19-17-,25-18-/t44-,45+/m1/s1 C48H87NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8411 InChIKey SSONGDJPEYFYCL-MWHGRDARSA-M Marvin 26.1 7 2026-09-22 +CPD-8412 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C50H93NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8412 InChI InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,46-47H,3-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b14-12-,27-18-/t46-,47+/m1/s1 C50H93NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8412 InChIKey AVAZXVGXHIJYLL-UELXFMLQSA-M Marvin 26.1 7 2026-09-22 +CPD-8413 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C50H91NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8413 InChI InChI=1S/C50H92NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,27,46-47H,3-5,7,9-11,13,15-17,19-26,28-45,51H2,1-2H3,(H,54,55)(H,56,57)/p-1/b8-6-,14-12-,27-18-/t46-,47+/m1/s1 C50H91NO10P -1 Marvin 26.1 7 2026-09-22 +CPD-8413 InChIKey FPFDKLNCDGPEJK-PCNRASAISA-M Marvin 26.1 7 2026-09-22 +CPD-8414 SMILE CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H84O10 0 Marvin 26.1 7 2026-09-22 +CPD-8414 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-17,19-20,22-39H2,1-2H3/b8-6-,14-12-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-22 +CPD-8414 InChIKey STRLTNHXYYRBAL-GEWSOVSMSA-N Marvin 26.1 7 2026-09-22 +CPD-8415 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H84O10 0 Marvin 26.1 7 2026-09-22 +CPD-8415 InChI InChI=1S/C47H84O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,40-41,44-48,51-53H,3-11,13,15-16,20,22-39H2,1-2H3/b14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H84O10 0 Marvin 26.1 7 2026-09-22 +CPD-8415 InChIKey STYROSBXCMJWTP-WHMCBPJOSA-N Marvin 26.1 7 2026-09-22 +CPD-8416 SMILE CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC C47H82O10 0 Marvin 26.1 7 2026-09-22 +CPD-8416 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-22 +CPD-8416 InChIKey RFISTGNMPQFAGY-KKKXAECXSA-N Marvin 26.1 7 2026-09-22 +CPD-8417 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC C47H82O10 0 Marvin 26.1 7 2026-09-22 +CPD-8417 InChI InChI=1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,40-41,44-48,51-53H,3-10,15-16,20,22-39H2,1-2H3/b13-11-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1 C47H82O10 0 Marvin 26.1 7 2026-09-22 +CPD-8417 InChIKey KBFFMOUGPCKKNN-SGRNSSRJSA-N 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InChI=1S/C28H47N5O18/c1-8(37)30-11(25(29)46)4-15(40)33-26-16(31-9(2)38)19(42)23(13(6-35)47-26)50-27-17(32-10(3)39)20(43)24(14(7-36)49-27)51-28-22(45)21(44)18(41)12(5-34)48-28/h11-14,16-24,26-28,34-36,41-45H,4-7H2,1-3H3,(H2,29,46)(H,30,37)(H,31,38)(H,32,39)(H,33,40)/p-5/t11-,12+,13+,14+,16+,17+,18+,19+,20+,21-,22-,23+,24+,26?,27-,28-/m0/s1 C28H42N5O18 -5 Marvin 26.1 7 2026-09-22 +CPD-8582 InChIKey LUNCCTMWZWBSKQ-QHFAZAOBSA-I Marvin 26.1 7 2026-09-22 +CPD-8583 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H36NO3R2 1 Marvin 26.1 7 2026-09-22 +CPD-8586 SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*] C5H7O9P2R3 -2 Marvin 26.1 7 2026-09-22 +CPD-8592 SMILE O[C@@H]1[C@@H](O)[C@H](O[*])O[C@@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +CPD-8594 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +CPD-8595 SMILE 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CC(C)CCC[C@@H](C)[C@H]1CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-8609 InChI InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3/t20-,22-,25+,26+,28-,29-/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 +CPD-8609 InChIKey OGQJUYXFIOFTMA-PBJLWWPKSA-N Marvin 26.1 7 2026-09-22 +CPD-861 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2CC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1OP([O-])([O-])=O C16H23N5O16P3 -3 Marvin 26.1 7 2026-09-22 +CPD-861 InChI InChI=1S/C16H26N5O16P3/c17-14-9-15(19-4-18-14)21(5-20-9)16-13(36-38(26,27)28)12(25)8(35-16)3-34-40(31,32)37-39(29,30)33-2-6-1-7(22)11(24)10(6)23/h4-8,10-13,16,22-25H,1-3H2,(H,29,30)(H,31,32)(H2,17,18,19)(H2,26,27,28)/p-3/t6-,7?,8-,10-,11+,12-,13-,16-/m1/s1 C16H23N5O16P3 -3 Marvin 26.1 7 2026-09-22 +CPD-861 InChIKey RCBVLCGGOOAHQO-JEVGYPOASA-K Marvin 26.1 7 2026-09-22 +CPD-8610 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-8610 InChI InChI=1S/C29H50O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h19-20,22-23,25-26,30H,8-18H2,1-7H3/t20-,22-,23+,25+,26+,28-,29-/m1/s1 C29H50O 0 Marvin 26.1 7 2026-09-22 +CPD-8610 InChIKey FYHRVINOXYETMN-QGBOJXOESA-N Marvin 26.1 7 2026-09-22 +CPD-8611 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-8611 InChI InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h19-20,22-23,25-26,30-31H,7-18H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H50O2 0 Marvin 26.1 7 2026-09-22 +CPD-8611 InChIKey UVSRXDFMOZKKGE-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +CPD-8612 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-8612 InChI InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h18-20,22-23,25-26,31H,7-17H2,1-6H3/t20-,22-,23+,25-,26+,27-,28-,29+/m1/s1 C29H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-8612 InChIKey WWTBBRMTEFBUND-WKYRUEGDSA-N Marvin 26.1 7 2026-09-22 +CPD-8613 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-8613 InChI InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/p-1/t19-,21-,22+,24-,25+,27-,28-,29+/m1/s1 C29H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-8613 InChIKey GLCDBDRQLZKKOJ-LJAIZBFVSA-M Marvin 26.1 7 2026-09-22 +CPD-8614 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-8614 InChI InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19-,20+,22-,23+,24+,27-,28+/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +CPD-8614 InChIKey SDZUXFFGOQZLPK-SINUOACOSA-N Marvin 26.1 7 2026-09-22 +CPD-8617 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3 C28H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-8617 InChI InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h18-19,21-24,26,29-30H,6-17H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-8617 InChIKey UPEGTKGKNWDIAN-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +CPD-8618 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C=O)[C@@H]1CC3 C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-8618 InChI InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h17-19,21-24,26,30H,6-16H2,1-5H3/t19-,21+,22-,23+,24+,26+,27-,28+/m1/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +CPD-8618 InChIKey MHYWFGFPMGLYBL-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 +CPD-8619 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C([O-])=O C28H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-8619 InChI InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/p-1/t18-,20-,21+,23+,24+,25+,27-,28-/m1/s1 C28H45O3 -1 Marvin 26.1 7 2026-09-22 +CPD-8619 InChIKey RODBXVVNKJCWQR-GSQAGGHASA-M Marvin 26.1 7 2026-09-22 +CPD-862 SMILE CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-862 InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 C10H16O 0 Marvin 26.1 7 2026-09-22 +CPD-862 InChIKey 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InChI=1S/C20H32O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17-18,21-22H,5-11H2,1-4H3/t17-,19-,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-8715 InChIKey HTUXDQHGRVMWAC-MISYRCLQSA-N Marvin 26.1 7 2026-09-22 +CPD-8716 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C=O)[C@@H]1CC2 C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-8716 InChI InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18H,5-11H2,1-4H3/t18-,19-,20+/m0/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +CPD-8716 InChIKey MDWQSNIQXHNTCK-SLFFLAALSA-N Marvin 26.1 7 2026-09-22 +CPD-8717 SMILE CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@](C)([C@@H]1CC2)C([O-])=O C20H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-8717 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12-13,17H,5-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-8717 InChIKey MLBYBBUZURKHAW-MISYRCLQSA-M Marvin 26.1 7 2026-09-22 +CPD-8718 SMILE 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26.1 7 2026-09-22 +CPD-8722 InChIKey WSKGRAGZAQRSED-NRRUETGQSA-N Marvin 26.1 7 2026-09-22 +CPD-8723 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C(O)O)c1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-8723 InChI InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17-18,21-22H,5,7,9-11H2,1-4H3/t17?,19-,20-/m1/s1 C20H30O2 0 Marvin 26.1 7 2026-09-22 +CPD-8723 InChIKey VAXDGLVOSGCOMC-IPNZSQQUSA-N Marvin 26.1 7 2026-09-22 +CPD-8724 SMILE CC(C)c1ccc2c(CCC3[C@@](C)(CCC[C@]23C)C=O)c1 C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-8724 InChI InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18?,19-,20+/m0/s1 C20H28O 0 Marvin 26.1 7 2026-09-22 +CPD-8724 InChIKey YCLCHPWRGSDZKL-NRRUETGQSA-N Marvin 26.1 7 2026-09-22 +CPD-8725 SMILE CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C([O-])=O)c1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-8725 InChI InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/p-1/t17-,19-,20-/m1/s1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +CPD-8725 InChIKey NFWKVWVWBFBAOV-MISYRCLQSA-M Marvin 26.1 7 2026-09-22 +CPD-8726 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@](C)(CO)CCC[C@]21C)C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-8726 InChI InChI=1S/C20H32O/c1-5-18(2)12-9-16-15(13-18)7-8-17-19(3,14-21)10-6-11-20(16,17)4/h5,7,16-17,21H,1,6,8-14H2,2-4H3/t16-,17?,18-,19-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-8726 InChIKey DUEINKIQNGZKPL-KEGXSBDUSA-N Marvin 26.1 7 2026-09-22 +CPD-8727 SMILE C[C@@]1(CC[C@H]2C(C1)=CCC1[C@@](C)(CCC[C@]21C)C(O)O)C=C C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-8727 InChI InChI=1S/C20H32O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-17,21-22H,1,6,8-13H2,2-4H3/t15-,16?,18-,19+,20+/m0/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-8727 InChIKey UKPKCEDWXTYXKB-AEOXZHQRSA-N Marvin 26.1 7 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InChI=1S/C24H38O19/c25-1-5-9(27)11(29)12(30)22(38-5)41-17-8-4-36-20(17)15(33)24(40-8)43-18-10(28)6(2-26)39-23(14(18)32)42-16-7-3-35-19(16)13(31)21(34)37-7/h5-34H,1-4H2/t5-,6-,7+,8+,9+,10+,11+,12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+,23+,24+/m1/s1 C24H38O19 0 Marvin 26.1 7 2026-09-22 +CPD-8939 InChIKey MJQHZNBUODTQTK-WKGBVCLCSA-N Marvin 26.1 7 2026-09-22 +CPD-8941 SMILE O\C(\C=C\c1ccccc1)=N/CCc1ccc(O)cc1 C17H17NO2 0 Marvin 26.1 7 2026-09-22 +CPD-8941 InChI InChI=1S/C17H17NO2/c19-16-9-6-15(7-10-16)12-13-18-17(20)11-8-14-4-2-1-3-5-14/h1-11,19H,12-13H2,(H,18,20)/b11-8+ C17H17NO2 0 Marvin 26.1 7 2026-09-22 +CPD-8941 InChIKey KGOYCHSKGXJDND-DHZHZOJOSA-N Marvin 26.1 7 2026-09-22 +CPD-8942 SMILE COc1cc(\C=C\C(\[O-])=N\CCc2ccc(O)cc2)cc(OC)c1O C19H20NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-8942 InChI InChI=1S/C19H21NO5/c1-24-16-11-14(12-17(25-2)19(16)23)5-8-18(22)20-10-9-13-3-6-15(21)7-4-13/h3-8,11-12,21,23H,9-10H2,1-2H3,(H,20,22)/p-1/b8-5+ C19H20NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-8942 InChIKey IEDBNTAKVGBZEP-VMPITWQZSA-M Marvin 26.1 7 2026-09-22 +CPD-8943 SMILE Oc1ccc(CC\N=C(/[O-])\C=C\c2ccc(O)cc2)cc1 C17H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-8943 InChI InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/p-1/b10-5+ C17H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-8943 InChIKey RXGUTQNKCXHALN-BJMVGYQFSA-M Marvin 26.1 7 2026-09-22 +CPD-8947 SMILE O[C@H]1[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)O[C@@H]1COC(=O)c1cc(O)c(O)c(O)c1 C27H24O18 0 Marvin 26.1 7 2026-09-22 +CPD-8947 InChI InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 C27H24O18 0 Marvin 26.1 7 2026-09-22 +CPD-8947 InChIKey LLENXGNWVNSBQG-VFTFQOQOSA-N Marvin 26.1 7 2026-09-22 +CPD-8948 SMILE O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O C13H16O10 0 Marvin 26.1 7 2026-09-22 +CPD-8948 InChI InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2/t7-,9-,10+,11-,13-/m1/s1 C13H16O10 0 Marvin 26.1 7 2026-09-22 +CPD-8948 InChIKey VGVDLJNNDOFWKT-JEUROIALSA-N Marvin 26.1 7 2026-09-22 +CPD-8949 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c([O-])c(O)c1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +CPD-8949 InChI InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/p-1/t23-,33-,34+,35-,41+/m1/s1 C41H29O26 -1 Marvin 26.1 7 2026-09-22 +CPD-8949 InChIKey JCGHAEBIBSEQAD-UUUCSUBKSA-M Marvin 26.1 7 2026-09-22 +CPD-8950 SMILE Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c([O-])c(Oc4c(O)c(O)c(O)cc4C(=O)O[C@H]4[C@H](OC(=O)c5cc(O)c([O-])c(O)c5)O[C@@H]5COC(=O)c6cc(O)c(O)c(O)c6-c6c(O)c(O)c(O)cc6C(=O)O[C@H]5[C@@H]4OC(=O)c4cc(O)c(O)c(O)c4)cc3C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +CPD-8950 InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(125-81(133-74(115)21-7-34(89)52(100)35(90)8-21)69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)16-123-77(118)24-12-39(94)55(103)60(108)46(24)48-26(79(120)128-65)15-42(58(106)62(48)110)124-64-27(14-41(96)57(105)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)134-75(116)22-9-36(91)53(101)37(92)10-22)17-122-76(117)23-11-38(93)54(102)59(107)45(23)47-25(78(119)127-66)13-40(95)56(104)61(47)109/h1-15,43-44,65-70,81-111H,16-17H2/p-2/t43-,44-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1 C82H56O52 -2 Marvin 26.1 7 2026-09-22 +CPD-8950 InChIKey DPFDPBNAIOIBJC-YLVKXZTISA-L Marvin 26.1 7 2026-09-22 +CPD-8951 SMILE CS([O-])(=O)=O.CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C26H50N6O11S -2 Marvin 26.1 7 2026-09-22 +CPD-8951 InChI InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)/p-2 C26H50N6O11S -2 Marvin 26.1 7 2026-09-22 +CPD-8951 InChIKey IDDIJAWJANBQLJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-8952 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c([O-])c(O)c2)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8952 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)40(76-44(68)16-5-24(53)35(62)25(54)6-16)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8952 InChIKey UZGMNWZQVBQIPC-YHNAUUMRSA-M Marvin 26.1 7 2026-09-22 +CPD-8953 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8953 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-45(69)17-7-26(55)36(63)27(56)8-17)41(48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18)77-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8953 InChIKey STYWZBSDQCXNQL-YHNAUUMRSA-M Marvin 26.1 7 2026-09-22 +CPD-8954 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8954 InChI InChI=1S/C48H36O30/c49-20-1-14(2-21(50)33(20)60)42(66)72-13-32-39(75-44(68)16-5-24(53)35(62)25(54)6-16)40(76-46(70)19-11-30(59)38(65)31(12-19)73-43(67)15-3-22(51)34(61)23(52)4-15)41(77-45(69)17-7-26(55)36(63)27(56)8-17)48(74-32)78-47(71)18-9-28(57)37(64)29(58)10-18/h1-12,32,39-41,48-65H,13H2/p-1/t32-,39-,40+,41-,48+/m1/s1 C48H35O30 -1 Marvin 26.1 7 2026-09-22 +CPD-8954 InChIKey ZYDLAYCPLOHXHH-YHNAUUMRSA-M Marvin 26.1 7 2026-09-22 +CPD-8955 SMILE Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c([O-])c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1 C55H39O34 -1 Marvin 26.1 7 2026-09-22 +CPD-8955 InChI 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CC(=C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-90 InChI InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPD-90 InChIKey MQYXUWHLBZFQQO-QGTGJCAVSA-N Marvin 26.1 7 2026-09-22 +CPD-9000 SMILE [NH3+][C@@H](CCC([O-])=NCCCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9000 InChI InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9000 InChIKey MKYPKZSGLSOGLL-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +CPD-9001 SMILE CCCCCCCC[C@H](O)[C@H](CCCCCCCC([O-])=O)OP([O-])([O-])=O C18H34O7P -3 Marvin 26.1 7 2026-09-22 +CPD-9001 InChI InChI=1S/C18H37O7P/c1-2-3-4-5-7-10-13-16(19)17(25-26(22,23)24)14-11-8-6-9-12-15-18(20)21/h16-17,19H,2-15H2,1H3,(H,20,21)(H2,22,23,24)/p-3/t16-,17-/m0/s1 C18H34O7P -3 Marvin 26.1 7 2026-09-22 +CPD-9001 InChIKey UELBXEKQONEDKM-IRXDYDNUSA-K Marvin 26.1 7 2026-09-22 +CPD-9002 SMILE CCCCCCCC[C@H](O)[C@@H](O)CCCCCCCC([O-])=O C18H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9002 InChI InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)/p-1/t16-,17-/m0/s1 C18H35O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9002 InChIKey VACHUYIREGFMSP-IRXDYDNUSA-M Marvin 26.1 7 2026-09-22 +CPD-9004 SMILE OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-9004 InChI InChI=1S/C11H20O10/c12-2-11(18)3-20-10(8(11)16)19-1-4-5(13)6(14)7(15)9(17)21-4/h4-10,12-18H,1-3H2/t4-,5-,6+,7-,8+,9-,10-,11-/m1/s1 C11H20O10 0 Marvin 26.1 7 2026-09-22 +CPD-9004 InChIKey MRAAUGYJHQVNBA-KXIMMUTBSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C15H22N5O16P3/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-37(24,25)36-38(26,27)31-2-6-9(22)11-15(33-6)35-39(28,29)34-11/h3-6,8-11,14-15,21-23H,1-2H2,(H,24,25)(H,26,27)(H,28,29)(H2,16,17,18)/p-2/t5-,6-,8-,9-,10-,11-,14-,15?/m1/s1 C15H20N5O16P3 -2 Marvin 26.1 7 2026-09-22 +CPD-9007 InChIKey NPSPRYXPOGPCPM-TYASJMOZSA-L Marvin 26.1 7 2026-09-22 +CPD-9009 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9009 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9009 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-901 SMILE [Hg+].CC([O-])=O.[c]1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 +CPD-901 InChI InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 +CPD-901 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9010 SMILE [F-].[Na+].OP([O-])([O-])=O HFNaO4P -2 Marvin 26.1 7 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InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p-2/t9?,10?,11-,13?,14?,15-,16+,17+,19-/m1/s1 C21H34N8O9 -2 Marvin 26.1 7 2026-09-22 +CPD-9012 InChIKey KNRGVMKMLCZEDK-RFCOGPCLSA-L Marvin 26.1 7 2026-09-22 +CPD-9013 SMILE CC(NC=[NH2+])C([O-])=O C4H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-9013 InChI InChI=1S/C4H8N2O2/c1-3(4(7)8)6-2-5/h2-3H,1H3,(H2,5,6)(H,7,8) C4H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD-9013 InChIKey PYVSCWXYQWXOMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9014 SMILE COC(=O)CNC[NH3+] C4H11N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-9014 InChI InChI=1S/C4H10N2O2/c1-8-4(7)2-6-3-5/h6H,2-3,5H2,1H3/p+1 C4H11N2O2 1 Marvin 26.1 7 2026-09-22 +CPD-9014 InChIKey JUQBPTASTJGCOF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-9015 SMILE Oc1nc(O)c2N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)CNc2n1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-9015 InChI InChI=1S/C19H22N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,11-12,20,22H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H3,21,24,25,29,32)/p-2/t11-,12-/m0/s1 C19H20N6O7 -2 Marvin 26.1 7 2026-09-22 +CPD-9015 InChIKey PYMHUTZITGQKAY-RYUDHWBXSA-L Marvin 26.1 7 2026-09-22 +CPD-9016 SMILE Oc1[nH+]cnc2[nH]c([O-])nc12 C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-9016 InChI InChI=1S/C5H4N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +CPD-9016 InChIKey BYUOBSUZYQAFJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9017 SMILE [O-]c1nc2cncnc2[nH]1 C5H3N4O -1 Marvin 26.1 7 2026-09-22 +CPD-9017 InChI InChI=1S/C5H4N4O/c10-5-8-3-1-6-2-7-4(3)9-5/h1-2H,(H2,6,7,8,9,10)/p-1 C5H3N4O -1 Marvin 26.1 7 2026-09-22 +CPD-9017 InChIKey YPDSIEMYVQERLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9018 SMILE OC1=C2N3CN(CC3CNC2=CC(=[NH2+])N1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C21H23N6O6 -1 Marvin 26.1 7 2026-09-22 +CPD-9018 InChI InChI=1S/C21H24N6O6/c22-16-7-15-18(20(31)25-16)27-10-26(9-13(27)8-23-15)12-3-1-11(2-4-12)19(30)24-14(21(32)33)5-6-17(28)29/h1-4,7,13-14,23H,5-6,8-10H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,31)/p-1 C21H23N6O6 -1 Marvin 26.1 7 2026-09-22 +CPD-9018 InChIKey UNLXWTBROHQLDM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9019 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C([O-])=O C15H16N6O3 0 Marvin 26.1 7 2026-09-22 +CPD-9019 InChI InChI=1S/C15H16N6O3/c16-15-18-12-11(13(22)19-15)21-7-20(6-10(21)5-17-12)9-3-1-8(2-4-9)14(23)24/h1-4,10H,5-7H2,(H,23,24)(H4,16,17,18,19,22)/t10-/m1/s1 C15H16N6O3 0 Marvin 26.1 7 2026-09-22 +CPD-9019 InChIKey KUVCSZHOXGXQDI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +CPD-9020 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C([O-])=O)C[NH2+]2 C14H16N6O3 0 Marvin 26.1 7 2026-09-22 +CPD-9020 InChI InChI=1S/C14H16N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,9,16,18H,5-6H2,(H5,15,17,19,20,21,22,23)/t9-/m0/s1 C14H16N6O3 0 Marvin 26.1 7 2026-09-22 +CPD-9020 InChIKey OYKYVPYFECPRGH-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-9021 SMILE OC1=NC(=[NH2+])[N-]C2=C1NC(CNc1ccc(cc1)C(=O)NC(CCC([O-])=NC(CCC([O-])=NC(CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C[NH2+]2 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-9021 InChI InChI=1S/C29H37N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,15-18,33H,5-12H2,(H12,30,31,32,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50)/p-5 C29H32N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD-9021 InChIKey LMIDSNLFLDLMPK-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD-9023 SMILE Oc1ncc2ncnc2[nH]1 C5H4N4O 0 Marvin 26.1 7 2026-09-22 +CPD-9023 InChI InChI=1S/C5H4N4O/c10-5-6-1-3-4(9-5)8-2-7-3/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-22 +CPD-9023 InChIKey CRIZPXKICGBNKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9024 SMILE Oc1ncnc2n[nH]cc12 C5H4N4O 0 Marvin 26.1 7 2026-09-22 +CPD-9024 InChI InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-22 +CPD-9024 InChIKey OFCNXPDARWKPPY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9025 SMILE CN1C([O-])=Nc2[nH]cnc2C1=O C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9025 InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)/p-1 C6H5N4O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9025 InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9026 SMILE Cc1[nH+]cc(C=O)c(C([O-])=O)c1[O-] C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9026 InChI InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9026 InChIKey JTWNWNJMNSJYDL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9028 SMILE Cc1ncc2C(=O)OCc2c1O C8H7NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9028 InChI InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3 C8H7NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9028 InChIKey PPAXBSPBIWBREI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9029 SMILE CCCCCC([O-])=NC1CCOC1=O C10H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-9029 InChI InChI=1S/C10H17NO3/c1-2-3-4-5-9(12)11-8-6-7-14-10(8)13/h8H,2-7H2,1H3,(H,11,12)/p-1 C10H16NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-9029 InChIKey ZJFKKPDLNLCPNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9030 SMILE Cc1ccc(cn1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-9030 InChI InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD-9030 InChIKey RZOKQIPOABEQAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9035 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-9035 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-9035 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-22 +CPD-9037 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-9037 InChI InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-9037 InChIKey JEWJRMKHSMTXPP-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 +CPD-9038 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +CPD-9038 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 +CPD-9038 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-22 +CPD-9039 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c(\C=C1/N2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9039 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b29-14-,30-16?,31-15-;/t23-,24-,41+,42+;/m1./s1 C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9039 InChIKey XIDWUOYCKZHTBQ-CJSSNSMFSA-G Marvin 26.1 7 2026-09-22 +CPD-904 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-904 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-904 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD-9040 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9040 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9040 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-22 +CPD-9041 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(Cc5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)[C@@]12N3)c(CCC([O-])=O)c5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9041 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24,45,48H,5-16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,24-,41-,42+,43+,44+;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9041 InChIKey BLPXKNMLQPIKAF-CDNVWSQKSA-H Marvin 26.1 7 2026-09-22 +CPD-9042 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-9042 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-9042 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-22 +CPD-9043 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9043 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9043 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-22 +CPD-9044 SMILE [Co++].CC12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9044 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9044 InChIKey JFTMRHZJHXWJIQ-KKDNDJEHSA-G Marvin 26.1 7 2026-09-22 +CPD-9045 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)\C(C)=C3/N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9045 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9045 InChIKey VRQQVVAJGCEBJL-KULNHNNRSA-H Marvin 26.1 7 2026-09-22 +CPD-9046 SMILE S(Sc1ccncc1)c1ccncc1 C10H8N2S2 0 Marvin 26.1 7 2026-09-22 +CPD-9046 InChI InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H C10H8N2S2 0 Marvin 26.1 7 2026-09-22 +CPD-9046 InChIKey UHBAPGWWRFVTFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9047 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4NC(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)=[NH+]5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9047 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,39,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21-,39?,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9047 InChIKey DFKNELCGWHQBIH-FXQXZVRQSA-H Marvin 26.1 7 2026-09-22 +CPD-9048 SMILE [Co++].CC1C2=NC(C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9048 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9048 InChIKey PMPVQIRORLICIO-LBSHSCIKSA-H Marvin 26.1 7 2026-09-22 +CPD-9049 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +CPD-9049 InChI 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CC1=C2[N]3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC(=O)[O-])[C@]2(C)[N]4->[Co+]35<-[N]3=C(/C=C6\[N]~5=C1[C@@H](CCC(N)=O)C6(C)C)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)/C3=C(\C)C=4[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O C45H64CoN10O8 0 Marvin 26.1 7 2026-09-22 +CPD-9084 SMILE CC(C)C[C@@H](NP([O-])(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C23H31N3O10P -3 Marvin 26.1 7 2026-09-22 +CPD-9084 InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/p-3/t12-,16+,17-,18-,19+,20+,23-/m0/s1 C23H31N3O10P -3 Marvin 26.1 7 2026-09-22 +CPD-9084 InChIKey ZPHBZEQOLSRPAK-SHERONPGSA-K Marvin 26.1 7 2026-09-22 +CPD-9087 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-9087 InChI InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+ C20H34O 0 Marvin 26.1 7 2026-09-22 +CPD-9087 InChIKey OJISWRZIEWCUBN-QIRCYJPOSA-N Marvin 26.1 7 2026-09-22 +CPD-9088 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H68MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-9089 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-9090 SMILE CC[C@H]1C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C):[N]:28)[C@@H]1C)[N]:3:5)C(C(=O)OC)C4=O C55H72MgN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-9091 SMILE C/C=C1/C2:C:C3:C(C):C4:C5:C(:C6:[N]7->[Mg]8(<-[N]:2:C(:C:C2:C(C(C)=O):C(C):C(:C:C:7[C@@H](C)[C@@H]6CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C):[N]:28)[C-]1C)[N]:3:5)C(C(=O)OC)C4=O C55H71MgN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-9092 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C49H57MgN4O4R3 0 Marvin 26.1 7 2026-09-22 +CPD-9093 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C(C)O):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C48H55MgN4O4R3 0 Marvin 26.1 7 2026-09-22 +CPD-9094 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CC2=O C49H55MgN4O5R3 0 Marvin 26.1 7 2026-09-22 +CPD-9095 SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C:C6:C(C):C(C=C):C7:C:C8:C(C):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:6:7)[C@@H](C)[C@@H]4CCC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C(=O)OC)C2=O C50H55MgN4O5R3 0 Marvin 26.1 7 2026-09-22 +CPD-9096 SMILE CCC1C(C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O C55H76N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-9096 InChI InChI=1S/C55H76N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h25,27-32,34-35,39-40,51,57,59H,13-24,26H2,1-12H3/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34?,35+,39?,40+,51?/m1/s1 C55H76N4O6 0 Marvin 26.1 7 2026-09-22 +CPD-9096 InChIKey KWOZSBGNAHVCKG-DNVABSISSA-N Marvin 26.1 7 2026-09-22 +CPD-9097 SMILE 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AVKUERGKIZMTKX-NJBDSQKTSA-M Marvin 26.1 7 2026-09-22 +CPD-9196 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])COc3ccccc3)C(=O)N2[C@H]1C([O-])=O C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9196 InChI InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/p-2/t11-,12+,14-/m1/s1 C16H16N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9196 InChIKey BPLBGHOLXOTWMN-MBNYWOFBSA-L Marvin 26.1 7 2026-09-22 +CPD-9197 SMILE c1ccc(cc1)-c1ccnc2c1ccc1c(ccnc21)-c1ccccc1 C24H16N2 0 Marvin 26.1 7 2026-09-22 +CPD-9197 InChI InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H C24H16N2 0 Marvin 26.1 7 2026-09-22 +CPD-9197 InChIKey DHDHJYNTEFLIHY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9203 SMILE CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H]([NH3+])c1ccccc1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +CPD-9203 InChI InChI=1S/C40H47NO13/c1-20-25(52-36(48)30(45)29(41)23-13-9-7-10-14-23)18-40(49)34(53-35(47)24-15-11-8-12-16-24)32-38(6,26(44)17-27-39(32,19-50-27)54-22(3)43)33(46)31(51-21(2)42)28(20)37(40,4)5/h7-16,25-27,29-32,34,44-45,49H,17-19,41H2,1-6H3/p+1/t25-,26-,27+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 C40H48NO13 1 Marvin 26.1 7 2026-09-22 +CPD-9203 InChIKey DLACRDONFBNRSP-KWIOUIIFSA-O Marvin 26.1 7 2026-09-22 +CPD-9207 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H]([NH3+])c1ccccc1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-9207 InChI InChI=1S/C30H45N8O17P3S/c1-30(2,25(42)28(43)34-9-8-20(39)33-10-11-59-21(40)12-18(31)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)38-16-37-22-26(32)35-15-36-27(22)38/h3-7,15-16,18-19,23-25,29,41-42H,8-14,31H2,1-2H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-4/t18-,19-,23-,24-,25+,29-/m1/s1 C30H41N8O17P3S -4 Marvin 26.1 7 2026-09-22 +CPD-9207 InChIKey SUUAAMNYLVZHRN-JOQFVOQGSA-J Marvin 26.1 7 2026-09-22 +CPD-9208 SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1C2SCC(=C)C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +CPD-9208 InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9-10,12H,1-5,15H2,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,10?,12?/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +CPD-9208 InChIKey BWZHRGCVOALLHA-QDEBGFIHSA-L Marvin 26.1 7 2026-09-22 +CPD-921 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-921 InChI InChI=1S/C13H22N4O8S2/c14-6(12(22)23)1-2-9(18)17-8(11(21)16-3-10(19)20)5-27-26-4-7(15)13(24)25/h6-8H,1-5,14-15H2,(H,16,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25)/p-3/t6-,7-,8-/m0/s1 C13H19N4O8S2 -3 Marvin 26.1 7 2026-09-22 +CPD-921 InChIKey BNRXZEPOHPEEAS-FXQIFTODSA-K Marvin 26.1 7 2026-09-22 +CPD-9210 SMILE C[C@@H]1[C@@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-22 +CPD-9210 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-22 +CPD-9210 InChIKey ZGVSETXHNHBTRK-NPQOSWHTSA-O Marvin 26.1 7 2026-09-22 +CPD-9211 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO15 1 Marvin 26.1 7 2026-09-22 +CPD-9211 InChI InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/p+1/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO15 1 Marvin 26.1 7 2026-09-22 +CPD-9211 InChIKey ZGVSETXHNHBTRK-UDJLNJFBSA-O Marvin 26.1 7 2026-09-22 +CPD-9212 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C39H64NO11 1 Marvin 26.1 7 2026-09-22 +CPD-9212 InChI InChI=1S/C39H63NO11/c1-18-5-8-25-19(2)29-26(40(25)15-18)14-24-22-7-6-20-13-21(9-11-38(20,3)23(22)10-12-39(24,29)4)48-37-34(47)35(31(44)28(17-42)50-37)51-36-33(46)32(45)30(43)27(16-41)49-36/h6,18-19,21-37,41-47H,5,7-17H2,1-4H3/p+1/t18-,19+,21-,22+,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33+,34+,35-,36-,37+,38-,39-/m0/s1 C39H64NO11 1 Marvin 26.1 7 2026-09-22 +CPD-9212 InChIKey OCVQAFQRXHOFMV-IEGURRFDSA-O Marvin 26.1 7 2026-09-22 +CPD-9213 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-22 +CPD-9213 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-22 +CPD-9213 InChIKey IDGKMGZVTKHZDA-XTTMRYAPSA-O Marvin 26.1 7 2026-09-22 +CPD-9214 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74NO14 1 Marvin 26.1 7 2026-09-22 +CPD-9214 InChI InChI=1S/C45H73NO14/c1-19-7-10-28-20(2)31-29(46(28)17-19)16-27-25-9-8-23-15-24(11-13-44(23,5)26(25)12-14-45(27,31)6)57-43-40(60-42-37(53)35(51)33(49)22(4)56-42)38(54)39(30(18-47)58-43)59-41-36(52)34(50)32(48)21(3)55-41/h8,19-22,24-43,47-54H,7,9-18H2,1-6H3/p+1/t19-,20+,21-,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44-,45-/m0/s1 C45H74NO14 1 Marvin 26.1 7 2026-09-22 +CPD-9214 InChIKey TYNQWWGVEGFKRU-AJDPQWBVSA-O Marvin 26.1 7 2026-09-22 +CPD-9215 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C39H64NO10 1 Marvin 26.1 7 2026-09-22 +CPD-9215 InChI InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/p+1/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1 C39H64NO10 1 Marvin 26.1 7 2026-09-22 +CPD-9215 InChIKey ZLSYCIYRYZUJCZ-MTXMLOAPSA-O Marvin 26.1 7 2026-09-22 +CPD-9216 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C33H54NO6 1 Marvin 26.1 7 2026-09-22 +CPD-9216 InChI InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/p+1/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 C33H54NO6 1 Marvin 26.1 7 2026-09-22 +CPD-9216 InChIKey IDGKMGZVTKHZDA-OSCYGWHCSA-O Marvin 26.1 7 2026-09-22 +CPD-9217 SMILE C[C@@H]1[C@H]2CC[C@H](C)C[NH+]2[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 C27H44NO 1 Marvin 26.1 7 2026-09-22 +CPD-9217 InChI InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/p+1/t16-,17+,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 C27H44NO 1 Marvin 26.1 7 2026-09-22 +CPD-9217 InChIKey JVKYZPBMZPJNAJ-OQFNDJACSA-O Marvin 26.1 7 2026-09-22 +CPD-9218 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(C([O-])=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C17H15N2O6S -3 Marvin 26.1 7 2026-09-22 +CPD-9218 InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/p-3/t9?,10-,11+,14-/m1/s1 C17H15N2O6S -3 Marvin 26.1 7 2026-09-22 +CPD-9218 InChIKey FPPNZSSZRUTDAP-UWFZAAFLSA-K Marvin 26.1 7 2026-09-22 +CPD-9219 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])C(c3ccccc3)S([O-])(=O)=O)C(=O)N2[C@H]1C([O-])=O C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-9219 InChI InChI=1S/C16H18N2O7S2/c1-16(2)11(15(21)22)18-13(20)9(14(18)26-16)17-12(19)10(27(23,24)25)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,17,19)(H,21,22)(H,23,24,25)/p-3/t9-,10?,11+,14-/m1/s1 C16H15N2O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-9219 InChIKey JETQIUPBHQNHNZ-OAYJICASSA-K Marvin 26.1 7 2026-09-22 +CPD-922 SMILE O1c2ccccc2Oc2ccccc12 C12H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-922 InChI InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H C12H8O2 0 Marvin 26.1 7 2026-09-22 +CPD-922 InChIKey NFBOHOGPQUYFRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9220 SMILE COc1cccc(OC)c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-9220 InChI InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-2/t11-,12+,15-/m1/s1 C17H18N2O6S -2 Marvin 26.1 7 2026-09-22 +CPD-9220 InChIKey RJQXTJLFIWVMTO-TYNCELHUSA-L Marvin 26.1 7 2026-09-22 +CPD-9222 SMILE CC(Oc1ccccc1)C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O C17H18N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9222 InChI InChI=1S/C17H20N2O5S/c1-9(24-10-7-5-4-6-8-10)13(20)18-11-14(21)19-12(16(22)23)17(2,3)25-15(11)19/h4-9,11-12,15H,1-3H3,(H,18,20)(H,22,23)/p-2/t9?,11-,12+,15-/m1/s1 C17H18N2O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9222 InChIKey NONJJLVGHLVQQM-JHXYUMNGSA-L Marvin 26.1 7 2026-09-22 +CPD-9223 SMILE CCC(OC1:C:C:C:C:C:1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]~[K+] C18H21KN2O5S 0 Marvin 26.1 7 2026-09-22 +CPD-9224 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9224 InChI InChI=1S/C19H19N3O5S/c1-9-11(12(21-27-9)10-7-5-4-6-8-10)15(23)20-13-16(24)22-14(18(25)26)19(2,3)28-17(13)22/h4-8,13-14,17H,1-3H3,(H,20,23)(H,25,26)/p-2/t13-,14+,17-/m1/s1 C19H17N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9224 InChIKey UWYHMGVUTGAWSP-JKIFEVAISA-L Marvin 26.1 7 2026-09-22 +CPD-9225 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9225 InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/p-2/t13-,14+,17-/m1/s1 C19H16ClN3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9225 InChIKey LQOLIRLGBULYKD-JKIFEVAISA-L Marvin 26.1 7 2026-09-22 +CPD-9226 SMILE Cc1onc(c1C([O-])=N[C@H]1[C@@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9226 InChI InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/p-2/t13-,14+,17+/m1/s1 C19H15Cl2N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD-9226 InChIKey YFAGHNZHGGCZAX-KEYYUXOJSA-L Marvin 26.1 7 2026-09-22 +CPD-9227 SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])[C@H]([NH3+])c1ccccc1)C2=O)C([O-])=O C16H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-9227 InChI InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/p-1/t10-,11-,15-/m1/s1 C16H16N3O4S -1 Marvin 26.1 7 2026-09-22 +CPD-9227 InChIKey ZAIPMKNFIOOWCQ-UEKVPHQBSA-M Marvin 26.1 7 2026-09-22 +CPD-9228 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C([O-])=O C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-9228 InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p-1/t15-,18-/m1/s1 C19H16N3O4S2 -1 Marvin 26.1 7 2026-09-22 +CPD-9228 InChIKey CZTQZXZIADLWOZ-CRAIPNDOSA-M Marvin 26.1 7 2026-09-22 +CPD-9229 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])Cc1cccs1)C2=O)C([O-])=O C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9229 InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/p-2/t12-,15-/m1/s1 C16H14N2O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9229 InChIKey XIURVHNZVLADCM-IUODEOHRSA-L Marvin 26.1 7 2026-09-22 +CPD-923 SMILE Oc1cccc(Oc2ccccc2O)c1O C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-923 InChI InChI=1S/C12H10O4/c13-8-4-1-2-6-10(8)16-11-7-3-5-9(14)12(11)15/h1-7,13-15H C12H10O4 0 Marvin 26.1 7 2026-09-22 +CPD-923 InChIKey XEAZDMSYJLCYDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9230 SMILE [O-]C(Cc1cccs1)=NC1C2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9230 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+ C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9230 InChIKey LHNIIDJCEODSHA-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +CPD-9231 SMILE C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=[NH2+])=C(N2C1=O)C([O-])=O C12H17N3O4S 0 Marvin 26.1 7 2026-09-22 +CPD-9231 InChI InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 C12H17N3O4S 0 Marvin 26.1 7 2026-09-22 +CPD-9231 InChIKey ZSKVGTPCRGIANV-ZXFLCMHBSA-N Marvin 26.1 7 2026-09-22 +CPD-9232 SMILE CO\N=C(\C(\[O-])=N\[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C([O-])=O)/C1=CSC(=[NH2+])N1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +CPD-9232 InChI InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/p-1/b20-9+/t10-,14-/m1/s1 C16H16N5O7S2 -1 Marvin 26.1 7 2026-09-22 +CPD-9232 InChIKey GPRBEKHLDVQUJE-VINNURBNSA-M Marvin 26.1 7 2026-09-22 +CPD-9233 SMILE CO[C@]1(N=C([O-])Cc2cccs2)[C@H]2SCC(COC([O-])=N)=C(N2C1=O)C([O-])=O C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-9233 InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/p-3/t14-,16+/m1/s1 C16H14N3O7S2 -3 Marvin 26.1 7 2026-09-22 +CPD-9233 InChIKey WZOZEZRFJCJXNZ-ZBFHGGJFSA-K Marvin 26.1 7 2026-09-22 +CPD-9234 SMILE [O-]C(Cc1cccs1)=N[C@H]1[C@H]2SCC(\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)=C(N2C1=O)C([O-])=O C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9234 InChI InChI=1S/C21H16N4O8S2/c26-16(9-14-2-1-7-34-14)22-17-19(27)23-18(21(28)29)12(10-35-20(17)23)4-3-11-5-6-13(24(30)31)8-15(11)25(32)33/h1-8,17,20H,9-10H2,(H,22,26)(H,28,29)/p-2/b4-3+/t17-,20-/m1/s1 C21H14N4O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9234 InChIKey LHNIIDJCEODSHA-OQRUQETBSA-L Marvin 26.1 7 2026-09-22 +CPD-9235 SMILE C[C@H]1[C@H](\N=C(/[O-])\C(=N/OC(C)(C)C([O-])=O)\C2=CSC(=[NH2+])N2)C(=O)N1S([O-])(=O)=O C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9235 InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/p-2/b17-8-/t5-,7-/m0/s1 C13H15N5O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD-9235 InChIKey WZPBZJONDBGPKJ-VEHQQRBSSA-L Marvin 26.1 7 2026-09-22 +CPD-9236 SMILE CC1(C)S[C@@H]2[C@H](I)C(=O)N2[C@H]1C([O-])=O C8H9INO3S -1 Marvin 26.1 7 2026-09-22 +CPD-9236 InChI InChI=1S/C8H10INO3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,1-2H3,(H,12,13)/p-1/t3-,4+,6-/m1/s1 C8H9INO3S -1 Marvin 26.1 7 2026-09-22 +CPD-9236 InChIKey XWDSFLSFDJZQTM-ALEPSDHESA-M Marvin 26.1 7 2026-09-22 +CPD-924 SMILE O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-924 InChI InChI=1S/C12H10O6/c13-8-4-1-2-6-10(8)18-11(15)7-3-5-9(14)12(16)17/h1-7,13-14H,(H,16,17)/p-1/b7-3-,9-5+ C12H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD-924 InChIKey CULGWEQEASHZHP-NINQLNBYSA-M Marvin 26.1 7 2026-09-22 +CPD-9240 SMILE CC(C)=CCCC(C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-9240 InChI InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30+/m1/s1 C30H52O2 0 Marvin 26.1 7 2026-09-22 +CPD-9240 InChIKey NLHQJXWYMZLQJY-TXNIMPHESA-N Marvin 26.1 7 2026-09-22 +CPD-9245 SMILE CCCCCC\C=C/CCCCCCCC([O-])=O C16H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9245 InChI InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7- C16H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9245 InChIKey SECPZKHBENQXJG-FPLPWBNLSA-M Marvin 26.1 7 2026-09-22 +CPD-9247 SMILE CCCCCC\C=C/CCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9247 InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1/b8-7- C18H33O2 -1 Marvin 26.1 7 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InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m0/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9369 InChIKey LIZWYFXJOOUDNV-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +CPD-9370 SMILE CC(C)C1CC\C(C)=C\CCC(=C)\C=C\1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-9370 InChI InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+ C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-9370 InChIKey GAIBLDCXCZKKJE-YZJXYJLZSA-N Marvin 26.1 7 2026-09-22 +CPD-9371 SMILE [O-]C(=O)[C@@H]1CC[C@H]2CC(=O)N12 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-9371 InChI InChI=1S/C7H9NO3/c9-6-3-4-1-2-5(7(10)11)8(4)6/h4-5H,1-3H2,(H,10,11)/p-1/t4-,5-/m0/s1 C7H8NO3 -1 Marvin 26.1 7 2026-09-22 +CPD-9371 InChIKey RJPDELAUUYAFTQ-WHFBIAKZSA-M Marvin 26.1 7 2026-09-22 +CPD-9372 SMILE CC(C)N=C(O)CC[C@H]([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +CPD-9372 InChI 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C11H13N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-9385 InChI InChI=1S/C11H13N3O5/c12-9(11(16)17)5-6-10(15)13-7-1-3-8(4-2-7)14(18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1 C11H13N3O5 0 Marvin 26.1 7 2026-09-22 +CPD-9385 InChIKey WMZTYIRRBCGARG-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD-9386 SMILE C[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H](O)C=O C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-9386 InChI InChI=1S/C6H13NO4/c1-3(9)5(7)6(11)4(10)2-8/h2-6,9-11H,7H2,1H3/p+1/t3-,4-,5-,6-/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +CPD-9386 InChIKey UEHGPSGGFKLPTD-KVTDHHQDSA-O Marvin 26.1 7 2026-09-22 +CPD-9387 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-9387 InChI InChI=1S/C16H25N6O14P2/c1-4-6(17)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)22-3-19-7-12(22)20-16(18)21-13(7)27/h3-6,8-11,14-15,23-26H,2,17H2,1H3,(H4-,18,20,21,27,28,29,30,31)/q-1/p-1/t4-,5-,6-,8-,9+,10-,11+,14-,15-/m1/s1 C16H24N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD-9387 InChIKey PQFWBMKATZFSEK-YVXBHLEUSA-M Marvin 26.1 7 2026-09-22 +CPD-9388 SMILE C[C@@H]1O[C@H](O)[C@@H](O)C[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9388 InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9388 InChIKey KYPWIZMAJMNPMJ-BXKVDMCESA-N Marvin 26.1 7 2026-09-22 +CPD-9391 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)C[C@@H]1O C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9391 InChI InChI=1S/C16H24N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-8,10-11,14-15,22-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,6-,7-,8+,10+,11+,14+,15+/m0/s1 C16H22N5O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9391 InChIKey SEYXOWCSNBSTSI-CQDAXFISSA-L Marvin 26.1 7 2026-09-22 +CPD-9392 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)CC1=O C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9392 InChI InChI=1S/C16H22N5O14P2/c1-5-6(22)2-7(23)15(32-5)34-37(29,30)35-36(27,28)31-3-8-10(24)11(25)14(33-8)21-4-18-9-12(21)19-16(17)20-13(9)26/h4-5,7-8,10-11,14-15,23-25H,2-3H2,1H3,(H4-,17,19,20,26,27,28,29,30)/q-1/p-2/t5-,7+,8-,10-,11-,14-,15-/m1/s1 C16H20N5O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9392 InChIKey ZAMQNULRWLHZEL-FFJBUIDMSA-L Marvin 26.1 7 2026-09-22 +CPD-9394 SMILE C[C@@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9394 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9394 InChIKey GNTQICZXQYZQNE-HSUXUTPPSA-N Marvin 26.1 7 2026-09-22 +CPD-9395 SMILE C[C@@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9395 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9395 InChIKey GNTQICZXQYZQNE-SRQIZXRXSA-N Marvin 26.1 7 2026-09-22 +CPD-9396 SMILE C[C@H](O)[C@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9396 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5+,6+/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9396 InChIKey GNTQICZXQYZQNE-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +CPD-9397 SMILE C[C@@H](O)[C@@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-9397 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-9397 InChIKey GBHWSZVYPRVYEL-PVFLNQBWSA-N Marvin 26.1 7 2026-09-22 +CPD-9398 SMILE C[C@H](O)[C@]1(O)C[C@@H](O)[C@H](O)O[C@@H]1C C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-9398 InChI InChI=1S/C8H16O5/c1-4(9)8(12)3-6(10)7(11)13-5(8)2/h4-7,9-12H,3H2,1-2H3/t4-,5+,6+,7+,8+/m0/s1 C8H16O5 0 Marvin 26.1 7 2026-09-22 +CPD-9398 InChIKey GBHWSZVYPRVYEL-SLBCVNJHSA-N Marvin 26.1 7 2026-09-22 +CPD-9399 SMILE C[C@@H](O)[C@@H](O)C[C@@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9399 InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6+/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +CPD-9399 InChIKey GNTQICZXQYZQNE-PBXRRBTRSA-N Marvin 26.1 7 2026-09-22 +CPD-94 SMILE COc1cc(CCCO)ccc1O C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-94 InChI InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3 C10H14O3 0 Marvin 26.1 7 2026-09-22 +CPD-94 InChIKey MWOMNLDJNQWJMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9400 SMILE [NH3+][C@H](CCCC([O-])=O)C([O-])=O C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9400 InChI InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-1/t4-/m1/s1 C6H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9400 InChIKey OYIFNHCXNCRBQI-SCSAIBSYSA-M Marvin 26.1 7 2026-09-22 +CPD-9401 SMILE [O-]C(=O)CC[C@@H]1CC[C@H]([NH2+]1)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9401 InChI InChI=1S/C8H13NO4/c10-7(11)4-2-5-1-3-6(9-5)8(12)13/h5-6,9H,1-4H2,(H,10,11)(H,12,13)/p-1/t5-,6-/m0/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9401 InChIKey ZASXUESHZGBSOD-WDSKDSINSA-M Marvin 26.1 7 2026-09-22 +CPD-9402 SMILE [O-]C(=O)C[C@H]1CC[C@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9402 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5+/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9402 InChIKey LIZWYFXJOOUDNV-UHNVWZDZSA-M Marvin 26.1 7 2026-09-22 +CPD-9403 SMILE [O-]C(=O)C[C@H]1CC[C@@H]([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9403 InChI InChI=1S/C7H11NO4/c9-6(10)3-4-1-2-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1/t4-,5-/m1/s1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9403 InChIKey LIZWYFXJOOUDNV-RFZPGFLSSA-M Marvin 26.1 7 2026-09-22 +CPD-9405 SMILE [O-]C(=O)CC[NH2+]CC([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9405 InChI InChI=1S/C5H9NO4/c7-4(8)1-2-6-3-5(9)10/h6H,1-3H2,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9405 InChIKey GAUBNQMYYJLWNF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9406 SMILE CC[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9406 InChI InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,17+,18+,19-,23+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9406 InChIKey VUGZQVCBBBEZQE-UQCJFRAESA-H Marvin 26.1 7 2026-09-22 +CPD-9407 SMILE C[C@@H](CC([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9407 InChI InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/t13-,14+,18+,19+,20-,24+/m0/s1 C26H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9407 InChIKey OUFHQHVVFSERRI-VKBDFPRVSA-H Marvin 26.1 7 2026-09-22 +CPD-9408 SMILE C\C(=C/C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9408 InChI InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/p-6/b13-8+/t14-,18-,19-,20+,24-/m1/s1 C26H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9408 InChIKey LVBVWNJPMXCQJE-CBBDEUQJSA-H Marvin 26.1 7 2026-09-22 +CPD-9409 SMILE C[C@H]([C@H](O)C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9409 InChI InChI=1S/C26H42N7O20P3S/c1-12(16(35)24(39)40)25(41)57-7-6-28-14(34)4-5-29-22(38)19(37)26(2,3)9-50-56(47,48)53-55(45,46)49-8-13-18(52-54(42,43)44)17(36)23(51-13)33-11-32-15-20(27)30-10-31-21(15)33/h10-13,16-19,23,35-37H,4-9H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t12-,13-,16+,17-,18-,19+,23-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9409 InChIKey OTENCPQKSBPYCM-GQCNFOOOSA-H Marvin 26.1 7 2026-09-22 +CPD-941 SMILE CCC(C)C(=O)SCCC(S)CCCCC(O)=N C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +CPD-941 InChI InChI=1S/C13H25NO2S2/c1-3-10(2)13(16)18-9-8-11(17)6-4-5-7-12(14)15/h10-11,17H,3-9H2,1-2H3,(H2,14,15) C13H25NO2S2 0 Marvin 26.1 7 2026-09-22 +CPD-941 InChIKey UFNCWFSSEGPJNL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9410 SMILE C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-9410 InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1 C15H20O2 0 Marvin 26.1 7 2026-09-22 +CPD-9410 InChIKey HRYLQFBHBWLLLL-AHNJNIBGSA-N Marvin 26.1 7 2026-09-22 +CPD-9411 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)CO C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9411 InChI InChI=1S/C15H24O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,15-16H,3-4,6-7,9-11H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9411 InChIKey NDZJCEAHBZKIDU-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +CPD-9412 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C=O C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-9412 InChI InChI=1S/C15H22O/c1-12-5-4-6-13(2)8-10-15(9-7-12)14(3)11-16/h5,8,11,15H,3-4,6-7,9-10H2,1-2H3/b12-5+,13-8+/t15-/m1/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-9412 InChIKey AXUADEXBLHHYAJ-KGSGWQTPSA-N Marvin 26.1 7 2026-09-22 +CPD-9413 SMILE C\C1=C/C[C@@H](CC\C(C)=C\CC1)C(=C)C([O-])=O C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9413 InChI InChI=1S/C15H22O2/c1-11-5-4-6-12(2)8-10-14(9-7-11)13(3)15(16)17/h5,8,14H,3-4,6-7,9-10H2,1-2H3,(H,16,17)/p-1/b11-5+,12-8+/t14-/m1/s1 C15H21O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9413 InChIKey IBJVPIJUFFVDBS-JBMXZMKISA-M Marvin 26.1 7 2026-09-22 +CPD-9414 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(C)(O)C([O-])=O C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9414 InChI InChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/p-6/t13-,17-,18-,19+,23-,26-/m1/s1 C26H36N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9414 InChIKey XYGOWHUIVNMEIA-FCVHJOHKSA-H Marvin 26.1 7 2026-09-22 +CPD-9415 SMILE [NH3+][C@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-9415 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17+,18-,19-/m1/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-9415 InChIKey CWTCWGGPTVMMLT-FCGDIQPGSA-M Marvin 26.1 7 2026-09-22 +CPD-9416 SMILE [NH3+][C@@H](CCOc1ccc(cc1)[C@@H]([NH3+])C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-9416 InChI InChI=1S/C23H26N4O8/c24-16(22(31)32)9-10-35-15-7-3-12(4-8-15)18(25)20(29)26-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-19,28H,9-11,24-25H2,(H,26,29)(H,31,32)(H,33,34)/p-1/t16-,17-,18+,19+/m0/s1 C23H25N4O8 -1 Marvin 26.1 7 2026-09-22 +CPD-9416 InChIKey CWTCWGGPTVMMLT-INDMIFKZSA-M Marvin 26.1 7 2026-09-22 +CPD-9417 SMILE O\N=C(/C(/[O-])=N/[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)\c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-9417 InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15-/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD-9417 InChIKey NMMOYDKOFASOBV-HKHZIIAMSA-L Marvin 26.1 7 2026-09-22 +CPD-9418 SMILE [NH3+][C@@H](C([O-])=N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-9418 InChI InChI=1S/C19H19N3O6/c20-15(10-1-5-12(23)6-2-10)17(25)21-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14-16,23-24H,9,20H2,(H,21,25)(H,27,28)/p-1/t14-,15+,16+/m0/s1 C19H18N3O6 -1 Marvin 26.1 7 2026-09-22 +CPD-9418 InChIKey SAVAPYNOQXYBJS-ARFHVFGLSA-M Marvin 26.1 7 2026-09-22 +CPD-942 SMILE c1ccc2c(c1)sc1ccccc21 C12H8S 0 Marvin 26.1 7 2026-09-22 +CPD-942 InChI InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H C12H8S 0 Marvin 26.1 7 2026-09-22 +CPD-942 InChIKey IYYZUPMFVPLQIF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9421 SMILE C\C(C([O-])=O)=C(\CC([O-])=O)C([O-])=O C7H5O6 -3 Marvin 26.1 7 2026-09-22 +CPD-9421 InChI InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/b4-3+ C7H5O6 -3 Marvin 26.1 7 2026-09-22 +CPD-9421 InChIKey NUZLRKBHOBPTQV-ONEGZZNKSA-K Marvin 26.1 7 2026-09-22 +CPD-9422 SMILE CCCC(=O)CCCC=O C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-9422 InChI InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3 C8H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-9422 InChIKey NKKMPIXWEPUSCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9423 SMILE CCCC(=O)CCCC[NH3+] C8H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-9423 InChI InChI=1S/C8H17NO/c1-2-5-8(10)6-3-4-7-9/h2-7,9H2,1H3/p+1 C8H18NO 1 Marvin 26.1 7 2026-09-22 +CPD-9423 InChIKey UYCHPUIDXXFEKR-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-9424 SMILE CCCC1=NCCCC1 C8H15N 0 Marvin 26.1 7 2026-09-22 +CPD-9424 InChI InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3 C8H15N 0 Marvin 26.1 7 2026-09-22 +CPD-9424 InChIKey PQSOVRNZJIENNW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9425 SMILE CCCC1CCCC[NH2+]1 C8H18N 1 Marvin 26.1 7 2026-09-22 +CPD-9425 InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1 C8H18N 1 Marvin 26.1 7 2026-09-22 +CPD-9425 InChIKey NDNUANOUGZGEPO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD-9426 SMILE CCC[C@@H]1CCCC[NH+]1C C9H20N 1 Marvin 26.1 7 2026-09-22 +CPD-9426 InChI InChI=1S/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/p+1/t9-/m1/s1 C9H20N 1 Marvin 26.1 7 2026-09-22 +CPD-9426 InChIKey CUBHREGSQFAWDJ-SECBINFHSA-O Marvin 26.1 7 2026-09-22 +CPD-9429 SMILE CCCOP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H20N5O7P 0 Marvin 26.1 7 2026-09-22 +CPD-9429 InChI InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 C13H20N5O7P 0 Marvin 26.1 7 2026-09-22 +CPD-9429 InChIKey XAMXMSZRQHPMRX-QYVSTXNMSA-N Marvin 26.1 7 2026-09-22 +CPD-943 SMILE O=S1c2ccccc2-c2ccccc12 C12H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-943 InChI InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H C12H8OS 0 Marvin 26.1 7 2026-09-22 +CPD-943 InChIKey NGDPCAMPVQYGCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9430 SMILE CCCC(=O)OP([O-])(=O)OCC1OC([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H20N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-9430 InChI InChI=1S/C14H20N5O8P/c1-2-3-8(20)27-28(23,24)25-4-7-10(21)11(22)14(26-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H2,15,16,17)/t7?,10-,11-,14?/m1/s1 C14H20N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD-9430 InChIKey HXYASMGHIVHQEN-MEKHUTDWSA-N Marvin 26.1 7 2026-09-22 +CPD-9432 SMILE OC[C@H]1OCC(=O)C(O)=C1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9432 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h1,4,7-8H,2-3H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9432 InChIKey XUKJGZOHRVCEJL-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-9433 SMILE OC[C@@H]1CC(=O)C(O)=CO1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9433 InChI InChI=1S/C6H8O4/c7-2-4-1-5(8)6(9)3-10-4/h3-4,7,9H,1-2H2/t4-/m0/s1 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9433 InChIKey ZXCYXCIWKAILMP-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD-9435 SMILE OCC1(O)OCC=CC1=O C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9435 InChI InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD-9435 InChIKey FUJVJJBVXLPRQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9436 SMILE CC(=C)C=C C5H8 0 Marvin 26.1 7 2026-09-22 +CPD-9436 InChI InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 C5H8 0 Marvin 26.1 7 2026-09-22 +CPD-9436 InChIKey RRHGJUQNOFWUDK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9437 SMILE [O-]C(=O)CC[C@@H](C=O)C([O-])=O C6H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9437 InChI InChI=1S/C6H8O5/c7-3-4(6(10)11)1-2-5(8)9/h3-4H,1-2H2,(H,8,9)(H,10,11)/p-2/t4-/m0/s1 C6H6O5 -2 Marvin 26.1 7 2026-09-22 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InChI=1S/C24H42O39S6/c25-1-5-9(27)11(29)18(61-67(42,43)44)22(54-5)57-15-8(4-52-65(36,37)38)56-23(19(13(15)31)62-68(45,46)47)59-16-10(28)6(2-26)55-24(20(16)63-69(48,49)50)58-14-7(3-51-64(33,34)35)53-21(32)17(12(14)30)60-66(39,40)41/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/p-6/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21?,22+,23-,24+/m1/s1 C24H36O39S6 -6 Marvin 26.1 7 2026-09-22 +CPD-9439 InChIKey CFLYIPGVTFOQCI-SDNHUNQPSA-H Marvin 26.1 7 2026-09-22 +CPD-944 SMILE O=S1(=O)c2ccccc2-c2ccccc12 C12H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD-944 InChI InChI=1S/C12H8O2S/c13-15(14)11-7-3-1-5-9(11)10-6-2-4-8-12(10)15/h1-8H C12H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD-944 InChIKey IKJFYINYNJYDTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9440 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-9440 InChI InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1 C20H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-9440 InChIKey LPEPZZAVFJPLNZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-22 +CPD-9441 SMILE CC(C)=CC[C@H](Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O)C(C)=C C25H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-9441 InChI InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h5,7-8,10-11,15,23,26-29H,3,6,9,12H2,1-2,4H3/t15-,23+/m1/s1 C25H28O6 0 Marvin 26.1 7 2026-09-22 +CPD-9441 InChIKey XRYVAQQLDYTHCL-CMJOXMDJSA-N Marvin 26.1 7 2026-09-22 +CPD-9442 SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-9442 InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-15(23)8-16(24)19-17(25)9-18(26-20(13)19)12-6-4-11(21)7-14(12)22/h3-4,6-8,18,21-24H,5,9H2,1-2H3/t18-/m0/s1 C20H20O6 0 Marvin 26.1 7 2026-09-22 +CPD-9442 InChIKey VBOYLFNGTSLAAZ-SFHVURJKSA-N Marvin 26.1 7 2026-09-22 +CPD-9443 SMILE CC(C)=CCC(COP([O-])(=O)OP([O-])([O-])=O)C(C)=C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9443 InChI InChI=1S/C10H20O7P2/c1-8(2)5-6-10(9(3)4)7-16-19(14,15)17-18(11,12)13/h5,10H,3,6-7H2,1-2,4H3,(H,14,15)(H2,11,12,13)/p-3 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9443 InChIKey LHLLBECTIHFNGQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD-9444 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9444 InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11- C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9444 InChIKey VWFJDQUYCIWHTN-PVMFERMNSA-K Marvin 26.1 7 2026-09-22 +CPD-9445 SMILE CC(C)=C[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)C1(C)C C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9445 InChI InChI=1S/C10H20O7P2/c1-7(2)5-8-9(10(8,3)4)6-16-19(14,15)17-18(11,12)13/h5,8-9H,6H2,1-4H3,(H,14,15)(H2,11,12,13)/p-3/t8-,9-/m1/s1 C10H17O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9445 InChIKey AORLUAKWVIEOLL-RKDXNWHRSA-K Marvin 26.1 7 2026-09-22 +CPD-9446 SMILE OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-9446 InChI InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4-,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD-9446 InChIKey MPCAJMNYNOGXPB-KVTDHHQDSA-N Marvin 26.1 7 2026-09-22 +CPD-9449 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C([O-])=O C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9449 InChI InChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/p-6/t12-,13-,17-,18-,19+,23-/m1/s1 C25H34N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD-9449 InChIKey HJQWLHMLMCDAEL-UEOCDHLLSA-H Marvin 26.1 7 2026-09-22 +CPD-945 SMILE Oc1ccccc1-c1ccccc1S([O-])=O C12H9O3S -1 Marvin 26.1 7 2026-09-22 +CPD-945 InChI InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)/p-1 C12H9O3S -1 Marvin 26.1 7 2026-09-22 +CPD-945 InChIKey HPKSNFTYZHYEKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9451 SMILE CC(C)C(=C\C([O-])=O)\C([O-])=O C7H8O4 -2 Marvin 26.1 7 2026-09-22 +CPD-9451 InChI InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/p-2/b5-3- C7H8O4 -2 Marvin 26.1 7 2026-09-22 +CPD-9451 InChIKey NJMGRJLQRLFQQX-HYXAFXHYSA-L Marvin 26.1 7 2026-09-22 +CPD-9452 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9452 InChI InChI=1S/C50H84O7P2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-56-59(54,55)57-58(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,54,55)(H2,51,52,53)/p-3/b42-23+,43-25+,44-27-,45-29-,46-31-,47-33-,48-35-,49-37-,50-39- C50H81O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9452 InChIKey FSCYHDCTHRVSKN-UNOAJODNSA-K Marvin 26.1 7 2026-09-22 +CPD-9453 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9453 InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25-,41-27-,42-29-,43-31-,44-33-,45-35- C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9453 InChIKey IVLBHBFTRNVIAP-HUIBRQQWSA-K Marvin 26.1 7 2026-09-22 +CPD-9454 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9454 InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23-,37-25-,38-27-,39-29-,40-31- C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9454 InChIKey IKKLDISSULFFQO-MXWMMQQISA-K Marvin 26.1 7 2026-09-22 +CPD-9455 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9455 InChI InChI=1S/C35H60O7P2/c1-29(2)15-9-16-30(3)17-10-18-31(4)19-11-20-32(5)21-12-22-33(6)23-13-24-34(7)25-14-26-35(8)27-28-41-44(39,40)42-43(36,37)38/h15,17,19,21,23,25,27H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,39,40)(H2,36,37,38)/p-3/b30-17+,31-19+,32-21-,33-23-,34-25-,35-27- C35H57O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9455 InChIKey LSJLEXWXRKTZAJ-KQKACQDCSA-K Marvin 26.1 7 2026-09-22 +CPD-9456 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9456 InChI InChI=1S/C30H52O7P2/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-36-39(34,35)37-38(31,32)33/h13,15,17,19,21,23H,8-12,14,16,18,20,22,24H2,1-7H3,(H,34,35)(H2,31,32,33)/p-3/b26-15+,27-17+,28-19-,29-21-,30-23- C30H49O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9456 InChIKey NGFSMHKFTZROKJ-SLKMIFNPSA-K Marvin 26.1 7 2026-09-22 +CPD-9457 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9457 InChI InChI=1S/C25H44O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,19H,7-10,12,14,16,18,20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-,25-19- C25H41O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9457 InChIKey JMVSBFJBMXQNJW-PSTDWBAXSA-K Marvin 26.1 7 2026-09-22 +CPD-9459 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9459 InChI InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 C30H47O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9459 InChIKey MIJYXULNPSFWEK-GTOFXWBISA-M Marvin 26.1 7 2026-09-22 +CPD-946 SMILE Oc1ccccc1-c1ccccc1 C12H10O 0 Marvin 26.1 7 2026-09-22 +CPD-946 InChI InChI=1S/C12H10O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13H C12H10O 0 Marvin 26.1 7 2026-09-22 +CPD-946 InChIKey LLEMOWNGBBNAJR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9460 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H54O9 -2 Marvin 26.1 7 2026-09-22 +CPD-9460 InChI InChI=1S/C36H56O9/c1-31(2)14-16-36(30(42)43)17-15-34(6)19(20(36)18-31)8-9-22-33(5)12-11-23(32(3,4)21(33)10-13-35(22,34)7)44-29-26(39)24(37)25(38)27(45-29)28(40)41/h8,20-27,29,37-39H,9-18H2,1-7H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22+,23-,24-,25-,26+,27-,29+,33-,34+,35+,36-/m0/s1 C36H54O9 -2 Marvin 26.1 7 2026-09-22 +CPD-9460 InChIKey IUCHKMAZAWJNBJ-RCYXVVTDSA-L Marvin 26.1 7 2026-09-22 +CPD-9461 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C([O-])=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C42H64O14 -2 Marvin 26.1 7 2026-09-22 +CPD-9461 InChI InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-30(48)31(29(47)32(56-35)33(49)50)55-34-28(46)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/p-2/t21-,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,39-,40+,41+,42-/m0/s1 C42H64O14 -2 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CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@](C)([C@@H]5CC[C@@]34C)C([O-])=O)[C@@H]2C1)C([O-])=O C30H44O6 -2 Marvin 26.1 7 2026-09-22 +CPD-9483 InChI InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/p-2/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1 C30H44O6 -2 Marvin 26.1 7 2026-09-22 +CPD-9483 InChIKey IDGXIXSKISLYAC-WNTKNEGGSA-L Marvin 26.1 7 2026-09-22 +CPD-9484 SMILE CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C1)C([O-])=O C36H57O9 -1 Marvin 26.1 7 2026-09-22 +CPD-9484 InChI InChI=1S/C36H58O9/c1-31(2)13-15-36(30(42)43)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(33(4,19-38)23(32)9-12-35(24,34)6)45-29-28(41)27(40)26(39)22(18-37)44-29/h7,21-29,37-41H,8-19H2,1-6H3,(H,42,43)/p-1/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1 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26.1 7 2026-09-22 +CPD-9611 InChI InChI=1S/C47H64O3/c1-10-34(2)19-13-20-35(3)21-14-22-36(4)23-15-24-37(5)25-16-26-38(6)27-17-28-39(7)29-18-30-40(8)33-44(48)45-41(9)46(49)42-31-11-12-32-43(42)47(45)50/h11-12,19,21,23,25,27,29,31-33H,10,13-18,20,22,24,26,28,30H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-33+ C47H64O3 0 Marvin 26.1 7 2026-09-22 +CPD-9611 InChIKey YWMLSCOVGHJYHM-ILMHSFRGSA-N Marvin 26.1 7 2026-09-22 +CPD-9612 SMILE CSC1=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2sccc2C1=O C39H66O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-9612 InChI InChI=1S/C39H66O2S2/c1-28(2)14-9-15-29(3)16-10-17-30(4)18-11-19-31(5)20-12-21-32(6)22-13-23-33(7)24-25-34-37(41)39-35(26-27-43-39)36(40)38(34)42-8/h26-33H,9-25H2,1-8H3 C39H66O2S2 0 Marvin 26.1 7 2026-09-22 +CPD-9612 InChIKey GHRWXPXOBGRSHG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9613 SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C58H89NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9613 InChI InChI=1S/C58H89NO3/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)56(60)55(59)58(62-13)57(54)61/h23,25,27,29,31,33,35,37,39,41H,14-22,24,26,28,30,32,34,36,38,40,42,59H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H89NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9613 InChIKey WDVDSFZLRFLVJT-AVRCVIBKSA-N Marvin 26.1 7 2026-09-22 +CPD-9615 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c(OC)c1O C17H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-9615 InChI InChI=1S/C17H14O7/c1-6-4-8(18)11-12(13(6)19)16(22)10-7(14(11)20)5-9(23-2)15(21)17(10)24-3/h4-5,18-19,21H,1-3H3 C17H14O7 0 Marvin 26.1 7 2026-09-22 +CPD-9615 InChIKey BHXGNEJDWATDFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9616 SMILE COc1cc2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2cc1OC C17H14O6 0 Marvin 26.1 7 2026-09-22 +CPD-9616 InChI 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InChIKey KAZTVTFKDLJVBH-RXHUWYBMSA-N Marvin 26.1 7 2026-09-22 +CPD-9695 SMILE COc1cc(OC)c(cc1OC)C1=COc2cc(O[C@@H]3O[C@@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C1=O C30H36O16 0 Marvin 26.1 7 2026-09-22 +CPD-9695 InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3/t22-,24+,25-,26+,27-,28+,29+,30+/m0/s1 C30H36O16 0 Marvin 26.1 7 2026-09-22 +CPD-9695 InChIKey OBZQFWQGMXWKEI-FNVGUSKRSA-N Marvin 26.1 7 2026-09-22 +CPD-9698 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@@H](O)C[C@@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9698 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9-,11-,12-,13-,14-/m1/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9698 InChIKey JHEDABDMLBOYRG-LLWSESFUSA-K Marvin 26.1 7 2026-09-22 +CPD-9699 SMILE [NH3+]C(CC1CC1=C)C([O-])=O C7H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-9699 InChI InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10) C7H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD-9699 InChIKey OOJZCXFXPZGUBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9700 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CC1CC1=C)C([O-])=O)C([O-])=O C12H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9700 InChI InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/p-2/t7?,8-,9-/m0/s1 C12H16N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9700 InChIKey UYDZYCPIQSRXKU-NPPUSCPJSA-L Marvin 26.1 7 2026-09-22 +CPD-9701 SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=N)N=C2[O-])[C@H](O)C[C@H]1O C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9701 InChI InChI=1S/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H2,16,17,23)/p-3/t6-,7+,8+,9+,11+,12+,13+,14+/m0/s1 C15H22N3O14P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9701 InChIKey JHEDABDMLBOYRG-FQTMVLHBSA-K Marvin 26.1 7 2026-09-22 +CPD-9710 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc2OCOc2cc1OC C18H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-9710 InChI InChI=1S/C18H14O7/c1-21-13-6-17-16(24-8-25-17)3-9(13)11-7-23-14-5-12(19)15(22-2)4-10(14)18(11)20/h3-7,19H,8H2,1-2H3/p-1 C18H13O7 -1 Marvin 26.1 7 2026-09-22 +CPD-9710 InChIKey GYUPEJCNVAKZSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9711 SMILE COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4[C@H](O)[C@H]3c2cc1OC)C(=C)CO C23H24O7 0 Marvin 26.1 7 2026-09-22 +CPD-9711 InChI InChI=1S/C23H24O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-22,24-25H,1,7,9-10H2,2-3H3/t16-,20-,21+,22+/m1/s1 C23H24O7 0 Marvin 26.1 7 2026-09-22 +CPD-9711 InChIKey MMPZIMLLXOEISC-XXMUNEJQSA-N Marvin 26.1 7 2026-09-22 +CPD-9716 SMILE COc1cc2C(=O)C(=COc2cc1[O-])c1cc(OC)c(OC)cc1OC C19H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-9716 InChI InChI=1S/C19H18O7/c1-22-14-8-18(25-4)17(24-3)5-10(14)12-9-26-15-7-13(20)16(23-2)6-11(15)19(12)21/h5-9,20H,1-4H3/p-1 C19H17O7 -1 Marvin 26.1 7 2026-09-22 +CPD-9716 InChIKey HCBHUSZRPOFQMN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9717 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C44H66O4 0 Marvin 26.1 7 2026-09-22 +CPD-9717 InChI InChI=1S/C44H66O4/c1-32(2)18-12-19-33(3)20-13-21-34(4)22-14-23-35(5)24-15-25-36(6)26-16-27-37(7)28-17-29-38(8)30-31-40-39(9)41(45)43(47-10)44(48-11)42(40)46/h18,20,22,24,26,28,30H,12-17,19,21,23,25,27,29,31H2,1-11H3/b33-20+,34-22+,35-24+,36-26+,37-28+,38-30+ C44H66O4 0 Marvin 26.1 7 2026-09-22 +CPD-9717 InChIKey DBESHHFMIFSNRV-RJYQSXAYSA-N Marvin 26.1 7 2026-09-22 +CPD-9718 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C46H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-9718 InChI InChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+ C46H64O2 0 Marvin 26.1 7 2026-09-22 +CPD-9718 InChIKey RAKQPZMEYJZGPI-LJWNYQGCSA-N Marvin 26.1 7 2026-09-22 +CPD-9719 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C61H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-9719 InChI InChI=1S/C61H88O2/c1-46(2)24-15-25-47(3)26-16-27-48(4)28-17-29-49(5)30-18-31-50(6)32-19-33-51(7)34-20-35-52(8)36-21-37-53(9)38-22-39-54(10)40-23-41-55(11)44-45-57-56(12)60(62)58-42-13-14-43-59(58)61(57)63/h13-14,24,26,28,30,32,34,36,38,40,42-44H,15-23,25,27,29,31,33,35,37,39,41,45H2,1-12H3/b47-26+,48-28+,49-30+,50-32+,51-34+,52-36+,53-38+,54-40+,55-44+ C61H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-9719 InChIKey OCQQATZYCNAKQB-UQUNHUMXSA-N Marvin 26.1 7 2026-09-22 +CPD-9720 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C56H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-9720 InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+ C56H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-9720 InChIKey WCRXHNIUHQUASO-UVZVDVBNSA-N Marvin 26.1 7 2026-09-22 +CPD-9721 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C76H112O2 0 Marvin 26.1 7 2026-09-22 +CPD-9721 InChI InChI=1S/C76H112O2/c1-58(2)30-18-31-59(3)32-19-33-60(4)34-20-35-61(5)36-21-37-62(6)38-22-39-63(7)40-23-41-64(8)42-24-43-65(9)44-25-45-66(10)46-26-47-67(11)48-27-49-68(12)50-28-51-69(13)52-29-53-70(14)56-57-72-71(15)75(77)73-54-16-17-55-74(73)76(72)78/h16-17,30,32,34,36,38,40,42,44,46,48,50,52,54-56H,18-29,31,33,35,37,39,41,43,45,47,49,51,53,57H2,1-15H3/b59-32+,60-34+,61-36+,62-38+,63-40+,64-42+,65-44+,66-46+,67-48+,68-50+,69-52+,70-56+ C76H112O2 0 Marvin 26.1 7 2026-09-22 +CPD-9721 InChIKey PZCKKEDSUIYKTM-HWRCDASFSA-N Marvin 26.1 7 2026-09-22 +CPD-9722 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C71H104O2 0 Marvin 26.1 7 2026-09-22 +CPD-9722 InChI InChI=1S/C71H104O2/c1-54(2)28-17-29-55(3)30-18-31-56(4)32-19-33-57(5)34-20-35-58(6)36-21-37-59(7)38-22-39-60(8)40-23-41-61(9)42-24-43-62(10)44-25-45-63(11)46-26-47-64(12)48-27-49-65(13)52-53-67-66(14)70(72)68-50-15-16-51-69(68)71(67)73/h15-16,28,30,32,34,36,38,40,42,44,46,48,50-52H,17-27,29,31,33,35,37,39,41,43,45,47,49,53H2,1-14H3/b55-30+,56-32+,57-34+,58-36+,59-38+,60-40+,61-42+,62-44+,63-46+,64-48+,65-52+ C71H104O2 0 Marvin 26.1 7 2026-09-22 +CPD-9722 InChIKey JRQRCGAQNZQEJS-WPPIEQSHSA-N Marvin 26.1 7 2026-09-22 +CPD-9723 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C66H96O2 0 Marvin 26.1 7 2026-09-22 +CPD-9723 InChI InChI=1S/C66H96O2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)48-49-62-61(13)65(67)63-46-14-15-47-64(63)66(62)68/h14-15,26,28,30,32,34,36,38,40,42,44,46-48H,16-25,27,29,31,33,35,37,39,41,43,45,49H2,1-13H3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-48+ C66H96O2 0 Marvin 26.1 7 2026-09-22 +CPD-9723 InChIKey YYDMANIEKFAEJC-RYZSZPJESA-N Marvin 26.1 7 2026-09-22 +CPD-9724 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C41H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-9724 InChI InChI=1S/C41H56O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+ C41H56O2 0 Marvin 26.1 7 2026-09-22 +CPD-9724 InChIKey PFRQBZFETXBLTP-RCIYGOBDSA-N Marvin 26.1 7 2026-09-22 +CPD-9725 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C36H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-9725 InChI InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+ C36H48O2 0 Marvin 26.1 7 2026-09-22 +CPD-9725 InChIKey HYPYXGZDOYTYDR-HAJWAVTHSA-N Marvin 26.1 7 2026-09-22 +CPD-9726 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C31H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-9726 InChI InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+ C31H40O2 0 Marvin 26.1 7 2026-09-22 +CPD-9726 InChIKey DKHGMERMDICWDU-GHDNBGIDSA-N Marvin 26.1 7 2026-09-22 +CPD-9727 SMILE OCCCC(=O)C([O-])=O C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9727 InChI InChI=1S/C5H8O4/c6-3-1-2-4(7)5(8)9/h6H,1-3H2,(H,8,9)/p-1 C5H7O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9727 InChIKey MMTYWJNSFWVPPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9728 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-9728 InChI InChI=1S/C51H72O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H72O2 0 Marvin 26.1 7 2026-09-22 +CPD-9728 InChIKey LXKDFTDVRVLXFY-WQWYCSGDSA-N Marvin 26.1 7 2026-09-22 +CPD-9729 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C26H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-9729 InChI InChI=1S/C26H32O2/c1-18(2)10-8-11-19(3)12-9-13-20(4)16-17-22-21(5)25(27)23-14-6-7-15-24(23)26(22)28/h6-7,10,12,14-16H,8-9,11,13,17H2,1-5H3/b19-12+,20-16+ C26H32O2 0 Marvin 26.1 7 2026-09-22 +CPD-9729 InChIKey RCQDLJXVQRWEON-YEFHWUCQSA-N Marvin 26.1 7 2026-09-22 +CPD-9730 SMILE CC(C)=CCC\C(C)=C\CC1=C(C)C(=O)c2ccccc2C1=O C21H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-9730 InChI InChI=1S/C21H24O2/c1-14(2)8-7-9-15(3)12-13-17-16(4)20(22)18-10-5-6-11-19(18)21(17)23/h5-6,8,10-12H,7,9,13H2,1-4H3/b15-12+ C21H24O2 0 Marvin 26.1 7 2026-09-22 +CPD-9730 InChIKey PTWSIIUEOFZCHW-NTCAYCPXSA-N Marvin 26.1 7 2026-09-22 +CPD-9731 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C45H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-9731 InChI InChI=1S/C45H62O2/c1-34(2)17-11-18-35(3)19-12-20-36(4)21-13-22-37(5)23-14-24-38(6)25-15-26-39(7)27-16-28-40(8)31-32-41-33-44(46)42-29-9-10-30-43(42)45(41)47/h9-10,17,19,21,23,25,27,29-31,33H,11-16,18,20,22,24,26,28,32H2,1-8H3/b35-19+,36-21+,37-23+,38-25+,39-27+,40-31+ C45H62O2 0 Marvin 26.1 7 2026-09-22 +CPD-9731 InChIKey GJIGVPBRJFOUGD-SSQLMYNASA-N Marvin 26.1 7 2026-09-22 +CPD-9732 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C40H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-9732 InChI InChI=1S/C40H54O2/c1-30(2)15-10-16-31(3)17-11-18-32(4)19-12-20-33(5)21-13-22-34(6)23-14-24-35(7)27-28-36-29-39(41)37-25-8-9-26-38(37)40(36)42/h8-9,15,17,19,21,23,25-27,29H,10-14,16,18,20,22,24,28H2,1-7H3/b31-17+,32-19+,33-21+,34-23+,35-27+ C40H54O2 0 Marvin 26.1 7 2026-09-22 +CPD-9732 InChIKey PZQIKROWSQGHQV-ROTSUDQPSA-N Marvin 26.1 7 2026-09-22 +CPD-9733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C55H78O2 0 Marvin 26.1 7 2026-09-22 +CPD-9733 InChI InChI=1S/C55H78O2/c1-42(2)21-13-22-43(3)23-14-24-44(4)25-15-26-45(5)27-16-28-46(6)29-17-30-47(7)31-18-32-48(8)33-19-34-49(9)35-20-36-50(10)39-40-51-41-54(56)52-37-11-12-38-53(52)55(51)57/h11-12,21,23,25,27,29,31,33,35,37-39,41H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b43-23+,44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-39+ C55H78O2 0 Marvin 26.1 7 2026-09-22 +CPD-9733 InChIKey MZHQKWYODJVUBB-RNFPTGGASA-N Marvin 26.1 7 2026-09-22 +CPD-9734 SMILE [O-]C(=O)C(=O)C=C=C C5H3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9734 InChI InChI=1S/C5H4O3/c1-2-3-4(6)5(7)8/h3H,1H2,(H,7,8)/p-1 C5H3O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9734 InChIKey BHAKTUBFIPSXEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9735 SMILE [O-]C(=O)C(=O)C1CC1=C C6H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9735 InChI InChI=1S/C6H6O3/c1-3-2-4(3)5(7)6(8)9/h4H,1-2H2,(H,8,9)/p-1 C6H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9735 InChIKey IZYQYTLECIJWMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9736 SMILE OC(CC([O-])=O)(C1CC1=C)C([O-])=O C8H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9736 InChI InChI=1S/C8H10O5/c1-4-2-5(4)8(13,7(11)12)3-6(9)10/h5,13H,1-3H2,(H,9,10)(H,11,12)/p-2 C8H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9736 InChIKey HVURSLAWIDCRKB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9737 SMILE OC(C(C1CC1=C)C([O-])=O)C([O-])=O C8H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9737 InChI InChI=1S/C8H10O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-6,9H,1-2H2,(H,10,11)(H,12,13)/p-2 C8H8O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9737 InChIKey HEWAJTLQEJUAGF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9738 SMILE [O-]C(=O)C(C1CC1=C)C(=O)C([O-])=O C8H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9738 InChI InChI=1S/C8H8O5/c1-3-2-4(3)5(7(10)11)6(9)8(12)13/h4-5H,1-2H2,(H,10,11)(H,12,13)/p-2 C8H6O5 -2 Marvin 26.1 7 2026-09-22 +CPD-9738 InChIKey CZHVVOQJNLDEEU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9739 SMILE [O-]C(=O)C(=O)CC1CC1=C C7H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9739 InChI 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InChI=1S/C26H32O5/c1-13(2)8-9-16-15(5)10-11-26(6)21(16)23(29)19-17(12-27)22(28)24(31-7)18(14(3)4)20(19)25(26)30/h8,10,12,14,16,21,28H,9,11H2,1-7H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-9745 InChIKey JIBJRIUIIPXXGN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9746 SMILE COc1c([O-])c(C=O)c2C(=O)C3CC(CCC=C(C)C)=CCC3(C)C(=O)c2c1C(C)C C26H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-9746 InChI InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-26(5)18(12-16)23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(26)30/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-9746 InChIKey FGQZFAWOAMMXKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9747 SMILE COc1c([O-])c(C=O)c2C(=O)C3CC=C(CCC=C(C)C)CC3(C)C(=O)c2c1C(C)C C26H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-9747 InChI InChI=1S/C26H32O5/c1-14(2)8-7-9-16-10-11-18-23(29)20-17(13-27)22(28)24(31-6)19(15(3)4)21(20)25(30)26(18,5)12-16/h8,10,13,15,18,28H,7,9,11-12H2,1-6H3/p-1 C26H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD-9747 InChIKey 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C43H66O4 0 Marvin 26.1 7 2026-09-22 +CPD-9861 InChIKey OHBHBMXNJCUMCR-DKCCAHEHSA-N Marvin 26.1 7 2026-09-22 +CPD-9862 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C56H86O 0 Marvin 26.1 7 2026-09-22 +CPD-9862 InChI InChI=1S/C56H86O/c1-45(2)23-14-24-46(3)25-15-26-47(4)27-16-28-48(5)29-17-30-49(6)31-18-32-50(7)33-19-34-51(8)35-20-36-52(9)37-21-38-53(10)39-22-40-54(11)43-44-55-41-12-13-42-56(55)57/h12-13,23,25,27,29,31,33,35,37,39,41-43,57H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C56H86O 0 Marvin 26.1 7 2026-09-22 +CPD-9862 InChIKey ITHUBQNZOUHCMG-GBBROCKZSA-N Marvin 26.1 7 2026-09-22 +CPD-9863 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O C51H78O 0 Marvin 26.1 7 2026-09-22 +CPD-9863 InChI InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C51H78O 0 Marvin 26.1 7 2026-09-22 +CPD-9863 InChIKey MQWDEJWAPBLVSY-SSRAZKMSSA-N Marvin 26.1 7 2026-09-22 +CPD-9864 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C57H85O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9864 InChI InChI=1S/C57H86O3/c1-44(2)21-12-22-45(3)23-13-24-46(4)25-14-26-47(5)27-15-28-48(6)29-16-30-49(7)31-17-32-50(8)33-18-34-51(9)35-19-36-52(10)37-20-38-53(11)39-40-54-43-55(57(59)60)41-42-56(54)58/h21,23,25,27,29,31,33,35,37,39,41-43,58H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,59,60)/p-1/b45-23+,46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+ C57H85O3 -1 Marvin 26.1 7 2026-09-22 +CPD-9864 InChIKey CMPNJZREBHCPHN-LTNIBBDRSA-M Marvin 26.1 7 2026-09-22 +CPD-9865 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-9865 InChI InChI=1S/C57H88O2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)43-44-55-41-22-42-56(59-12)57(55)58/h22-23,25,27,29,31,33,35,37,39,41-43,58H,13-21,24,26,28,30,32,34,36,38,40,44H2,1-12H3/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-43+ C57H88O2 0 Marvin 26.1 7 2026-09-22 +CPD-9865 InChIKey FYLLWSGFAAQKHU-GBBROCKZSA-N Marvin 26.1 7 2026-09-22 +CPD-9866 SMILE COc1cccc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-9866 InChI InChI=1S/C52H80O2/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)39-40-50-37-20-38-51(54-11)52(50)53/h20-21,23,25,27,29,31,33,35,37-39,53H,12-19,22,24,26,28,30,32,34,36,40H2,1-11H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+ C52H80O2 0 Marvin 26.1 7 2026-09-22 +CPD-9866 InChIKey XRYXRAOXVPWHHK-SSRAZKMSSA-N Marvin 26.1 7 2026-09-22 +CPD-9867 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C56H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-9867 InChI InChI=1S/C56H86O2/c1-44(2)22-12-23-45(3)24-13-25-46(4)26-14-27-47(5)28-15-29-48(6)30-16-31-49(7)32-17-33-50(8)34-18-35-51(9)36-19-37-52(10)38-20-39-53(11)42-43-54-40-21-41-55(57)56(54)58/h21-22,24,26,28,30,32,34,36,38,40-42,57-58H,12-20,23,25,27,29,31,33,35,37,39,43H2,1-11H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-42+ C56H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-9867 InChIKey CAUJTFNFOAMXRT-XRBHBMLSSA-N Marvin 26.1 7 2026-09-22 +CPD-9868 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cccc(O)c1O C51H78O2 0 Marvin 26.1 7 2026-09-22 +CPD-9868 InChI InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+ C51H78O2 0 Marvin 26.1 7 2026-09-22 +CPD-9868 InChIKey PKYZMVIVZPJXFM-XBVQZQHUSA-N Marvin 26.1 7 2026-09-22 +CPD-9869 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C57H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-9869 InChI InChI=1S/C57H88O3/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58)43-56(60-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,58-59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C57H88O3 0 Marvin 26.1 7 2026-09-22 +CPD-9869 InChIKey LIOKNOIJMJKVCG-RDSVHMIISA-N Marvin 26.1 7 2026-09-22 +CPD-9870 SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C52H80O3 0 Marvin 26.1 7 2026-09-22 +CPD-9870 InChI InChI=1S/C52H80O3/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53)39-51(55-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,53-54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C52H80O3 0 Marvin 26.1 7 2026-09-22 +CPD-9870 InChIKey SKAOREKNLOKWTC-JSGWLJPKSA-N Marvin 26.1 7 2026-09-22 +CPD-9871 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O3 0 Marvin 26.1 7 2026-09-22 +CPD-9871 InChI InChI=1S/C58H90O3/c1-44(2)23-14-24-45(3)25-15-26-46(4)27-16-28-47(5)29-17-30-48(6)31-18-32-49(7)33-19-34-50(8)35-20-36-51(9)37-21-38-52(10)39-22-40-53(11)41-42-55-54(12)56(59)43-57(61-13)58(55)60/h23,25,27,29,31,33,35,37,39,41,43,59-60H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+,53-41+ C58H90O3 0 Marvin 26.1 7 2026-09-22 +CPD-9871 InChIKey XCOXSBLQZPFVGK-RGIWONJESA-N Marvin 26.1 7 2026-09-22 +CPD-9872 SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C53H82O3 0 Marvin 26.1 7 2026-09-22 +CPD-9872 InChI InChI=1S/C53H82O3/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-50-49(11)51(54)39-52(56-12)53(50)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O3 0 Marvin 26.1 7 2026-09-22 +CPD-9872 InChIKey GLNRSJSLTUCXTP-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +CPD-9873 SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C58H90O4 0 Marvin 26.1 7 2026-09-22 +CPD-9873 InChI InChI=1S/C58H90O4/c1-43(2)23-14-24-44(3)25-15-26-45(4)27-16-28-46(5)29-17-30-47(6)31-18-32-48(7)33-19-34-49(8)35-20-36-50(9)37-21-38-51(10)39-22-40-52(11)41-42-54-53(12)55(59)57(61)58(62-13)56(54)60/h23,25,27,29,31,33,35,37,39,41,59-61H,14-22,24,26,28,30,32,34,36,38,40,42H2,1-13H3/b44-25+,45-27+,46-29+,47-31+,48-33+,49-35+,50-37+,51-39+,52-41+ C58H90O4 0 Marvin 26.1 7 2026-09-22 +CPD-9873 InChIKey VLMQNHNMQVLPQI-AVRCVIBKSA-N Marvin 26.1 7 2026-09-22 +CPD-9875 SMILE COc1cc(\C=C\COC(C)=O)ccc1O C12H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-9875 InChI InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+ C12H14O4 0 Marvin 26.1 7 2026-09-22 +CPD-9875 InChIKey XLZFUNZRKIQHOL-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +CPD-9889 SMILE COc1cc(OC)c(C(=O)\C=C\c2ccccc2)c(OC)c1OC C19H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-9889 InChI InChI=1S/C19H20O5/c1-21-15-12-16(22-2)18(23-3)19(24-4)17(15)14(20)11-10-13-8-6-5-7-9-13/h5-12H,1-4H3/b11-10+ C19H20O5 0 Marvin 26.1 7 2026-09-22 +CPD-9889 InChIKey FFFNVXJUSGYQSV-ZHACJKMWSA-N Marvin 26.1 7 2026-09-22 +CPD-9890 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C/CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9890 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22-/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9890 InChIKey DPSVAJOUDJRIIM-DJUMRUNUSA-M Marvin 26.1 7 2026-09-22 +CPD-9891 SMILE CCCCCCCCCCCCCCCCCC([O-])=N[C@@H](CO)[C@H](O)[C@H](O)CCC\C=C\CCCCCCCCC C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9891 InChI InChI=1S/C36H71NO4/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-35(40)37-33(32-38)36(41)34(39)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h22,24,33-34,36,38-39,41H,3-21,23,25-32H2,1-2H3,(H,37,40)/p-1/b24-22+/t33-,34+,36-/m0/s1 C36H70NO4 -1 Marvin 26.1 7 2026-09-22 +CPD-9891 InChIKey DPSVAJOUDJRIIM-SRVFJMMHSA-M Marvin 26.1 7 2026-09-22 +CPD-9892 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C C33H66 0 Marvin 26.1 7 2026-09-22 +CPD-9892 InChI InChI=1S/C33H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3H,1,4-33H2,2H3 C33H66 0 Marvin 26.1 7 2026-09-22 +CPD-9892 InChIKey DRJAAODMPBOZLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9893 SMILE COc1cc2OCOc2c2c[n+](C)c3c4cc5OCOc5cc4ccc3c12 C21H16NO5 1 Marvin 26.1 7 2026-09-22 +CPD-9893 InChI InChI=1S/C21H16NO5/c1-22-8-14-19(17(23-2)7-18-21(14)27-10-26-18)12-4-3-11-5-15-16(25-9-24-15)6-13(11)20(12)22/h3-8H,9-10H2,1-2H3/q+1 C21H16NO5 1 Marvin 26.1 7 2026-09-22 +CPD-9893 InChIKey RNSBFHHWMMKJAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD-9894 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C47H69O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9894 InChI InChI=1S/C47H70O4/c1-35(2)17-10-18-36(3)19-11-20-37(4)21-12-22-38(5)23-13-24-39(6)25-14-26-40(7)27-15-28-41(8)29-16-30-42(9)31-32-43-33-44(47(50)51)34-45(48)46(43)49/h17,19,21,23,25,27,29,31,33-34,48-49H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,50,51)/p-1/b36-19+,37-21+,38-23+,39-25+,40-27+,41-29+,42-31+ C47H69O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9894 InChIKey ZTGCMYPRIIAXFD-LHSBZCSKSA-M Marvin 26.1 7 2026-09-22 +CPD-9895 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C57H85O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9895 InChI InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/p-1/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+ C57H85O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9895 InChIKey HGWUGDIATLOPBN-BHZQGFRMSA-M Marvin 26.1 7 2026-09-22 +CPD-9896 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C52H77O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9896 InChI InChI=1S/C52H78O4/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-36-48-37-49(52(55)56)38-50(53)51(48)54/h19,21,23,25,27,29,31,33,35,37-38,53-54H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,55,56)/p-1/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+ C52H77O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9896 InChIKey FMSCZYMOUYOENK-OPSRSWOASA-M Marvin 26.1 7 2026-09-22 +CPD-9897 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C58H87O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9897 InChI InChI=1S/C58H88O4/c1-44(2)22-13-23-45(3)24-14-25-46(4)26-15-27-47(5)28-16-29-48(6)30-17-31-49(7)32-18-33-50(8)34-19-35-51(9)36-20-37-52(10)38-21-39-53(11)40-41-54-42-55(58(60)61)43-56(62-12)57(54)59/h22,24,26,28,30,32,34,36,38,40,42-43,59H,13-21,23,25,27,29,31,33,35,37,39,41H2,1-12H3,(H,60,61)/p-1/b45-24+,46-26+,47-28+,48-30+,49-32+,50-34+,51-36+,52-38+,53-40+ C58H87O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9897 InChIKey WCQCNOIKXGNDLX-RDSVHMIISA-M Marvin 26.1 7 2026-09-22 +CPD-9898 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C53H79O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9898 InChI InChI=1S/C53H80O4/c1-40(2)20-12-21-41(3)22-13-23-42(4)24-14-25-43(5)26-15-27-44(6)28-16-29-45(7)30-17-31-46(8)32-18-33-47(9)34-19-35-48(10)36-37-49-38-50(53(55)56)39-51(57-11)52(49)54/h20,22,24,26,28,30,32,34,36,38-39,54H,12-19,21,23,25,27,29,31,33,35,37H2,1-11H3,(H,55,56)/p-1/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-36+ C53H79O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9898 InChIKey FDPPBYXDOXRDHA-JSGWLJPKSA-M Marvin 26.1 7 2026-09-22 +CPD-9899 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C48H71O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9899 InChI InChI=1S/C48H72O4/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48(50)51)35-46(52-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3,(H,50,51)/p-1/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C48H71O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9899 InChIKey DZWHYPVPTJPQQX-MYCGWMCTSA-M Marvin 26.1 7 2026-09-22 +CPD-9903 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(cc(O)c1O)C([O-])=O C42H61O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9903 InChI InChI=1S/C42H62O4/c1-31(2)15-9-16-32(3)17-10-18-33(4)19-11-20-34(5)21-12-22-35(6)23-13-24-36(7)25-14-26-37(8)27-28-38-29-39(42(45)46)30-40(43)41(38)44/h15,17,19,21,23,25,27,29-30,43-44H,9-14,16,18,20,22,24,26,28H2,1-8H3,(H,45,46)/p-1/b32-17+,33-19+,34-21+,35-23+,36-25+,37-27+ C42H61O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9903 InChIKey LIEYLSGXGOXYTD-CTBYCIIYSA-M Marvin 26.1 7 2026-09-22 +CPD-9904 SMILE COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C([O-])=O C43H63O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9904 InChI InChI=1S/C43H64O4/c1-32(2)16-10-17-33(3)18-11-19-34(4)20-12-21-35(5)22-13-23-36(6)24-14-25-37(7)26-15-27-38(8)28-29-39-30-40(43(45)46)31-41(47-9)42(39)44/h16,18,20,22,24,26,28,30-31,44H,10-15,17,19,21,23,25,27,29H2,1-9H3,(H,45,46)/p-1/b33-18+,34-20+,35-22+,36-24+,37-26+,38-28+ C43H63O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9904 InChIKey KYBJQEICWVEWIL-TUUMQRACSA-M Marvin 26.1 7 2026-09-22 +CPD-9905 SMILE C[C@]12C3C(OC1=O)C=C1C[C@@](C)(CCC1[C@@]3(C)CCC2O)C=C C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-9905 InChI InChI=1S/C20H28O3/c1-5-18(2)8-6-13-12(11-18)10-14-16-19(13,3)9-7-15(21)20(16,4)17(22)23-14/h5,10,13-16,21H,1,6-9,11H2,2-4H3/t13?,14?,15?,16?,18-,19-,20+/m1/s1 C20H28O3 0 Marvin 26.1 7 2026-09-22 +CPD-9905 InChIKey SPZLJXUKZRAIQP-ISYXSIGESA-N Marvin 26.1 7 2026-09-22 +CPD-9906 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C/C=C(\C)CC\C=C(/C)CCC=C(C)C C30H48 0 Marvin 26.1 7 2026-09-22 +CPD-9906 InChI InChI=1S/C30H48/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,15-18,23-24H,11-14,19-22H2,1-8H3/b10-9-,27-17+,28-18+,29-23+,30-24+ C30H48 0 Marvin 26.1 7 2026-09-22 +CPD-9906 InChIKey NXJJBCPAGHGVJC-LIKFLUFESA-N Marvin 26.1 7 2026-09-22 +CPD-9907 SMILE CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@@]21CCC3=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9907 InChI InChI=1S/C20H32/c1-14-8-11-20-13-15(14)12-16(20)6-7-17-18(2,3)9-5-10-19(17,20)4/h15-17H,1,5-13H2,2-4H3/t15-,16-,17-,19-,20+/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9907 InChIKey GNNRCBBKCVNPSC-VDWQKOAOSA-N Marvin 26.1 7 2026-09-22 +CPD-9908 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H46 0 Marvin 26.1 7 2026-09-22 +CPD-9908 InChI InChI=1S/C30H46/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13,15-18,21,23-24H,11-12,14,19-20,22H2,1-8H3/b10-9+,21-13+,27-17+,28-18+,29-23+,30-24+ C30H46 0 Marvin 26.1 7 2026-09-22 +CPD-9908 InChIKey XJMTWNXFNQAKGS-AXODYVGMSA-N Marvin 26.1 7 2026-09-22 +CPD-9910 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C30H44 0 Marvin 26.1 7 2026-09-22 +CPD-9910 InChI InChI=1S/C30H44/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-10,13-18,21-24H,11-12,19-20H2,1-8H3/b10-9+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H44 0 Marvin 26.1 7 2026-09-22 +CPD-9910 InChIKey JJMKRPXUHIPSAW-ZOKJSSERSA-N Marvin 26.1 7 2026-09-22 +CPD-9911 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)C C30H42 0 Marvin 26.1 7 2026-09-22 +CPD-9911 InChI InChI=1S/C30H42/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h9-11,13-19,21-24H,12,20H2,1-8H3/b10-9+,19-11+,21-13+,22-14+,27-17+,28-18+,29-23+,30-24+ C30H42 0 Marvin 26.1 7 2026-09-22 +CPD-9911 InChIKey FPSYVUBUILNSRF-MQMKOTMBSA-N Marvin 26.1 7 2026-09-22 +CPD-9912 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C=O C30H40O 0 Marvin 26.1 7 2026-09-22 +CPD-9912 InChI InChI=1S/C30H40O/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)24-31/h8-9,11-16,18-24H,10,17H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+ C30H40O 0 Marvin 26.1 7 2026-09-22 +CPD-9912 InChIKey XDVAYNOICRRSLG-ZVLLIQJTSA-N Marvin 26.1 7 2026-09-22 +CPD-9913 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C([O-])=O C30H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9913 InChI InChI=1S/C30H40O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-9,11-16,18-23H,10,17H2,1-7H3,(H,31,32)/p-1/b9-8+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+ C30H39O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9913 InChIKey NXJSQJIGCCIMAE-ORIYTCASSA-M Marvin 26.1 7 2026-09-22 +CPD-9914 SMILE Nc1c(OC(=C)C([O-])=O)cccc1C([O-])=O C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-9914 InChI InChI=1S/C10H9NO5/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4H,1,11H2,(H,12,13)(H,14,15)/p-2 C10H7NO5 -2 Marvin 26.1 7 2026-09-22 +CPD-9914 InChIKey GGCPIKCAFSGNKM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9915 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C36H50O7 0 Marvin 26.1 7 2026-09-22 +CPD-9915 InChI InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1 C36H50O7 0 Marvin 26.1 7 2026-09-22 +CPD-9915 InChIKey ZBQZCMIYCTXPBB-GQBMLQGDSA-N Marvin 26.1 7 2026-09-22 +CPD-9916 SMILE CCC(C)CCCCCCCCCCC(=O)OC[C@H]1O[C@@H](OC(=O)C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C)[C@H](O)[C@@H](O)[C@@H]1O C51H78O8 0 Marvin 26.1 7 2026-09-22 +CPD-9916 InChI InChI=1S/C51H78O8/c1-10-39(4)26-17-15-13-11-12-14-16-18-36-46(52)57-37-45-47(53)48(54)49(55)51(58-45)59-50(56)44(9)35-24-34-43(8)33-23-31-41(6)28-20-19-27-40(5)30-22-32-42(7)29-21-25-38(2)3/h19-20,22-25,27-28,30-35,39,45,47-49,51,53-55H,10-18,21,26,29,36-37H2,1-9H3/b20-19+,30-22+,31-23+,34-24+,40-27+,41-28+,42-32+,43-33+,44-35+/t39?,45-,47-,48+,49-,51+/m1/s1 C51H78O8 0 Marvin 26.1 7 2026-09-22 +CPD-9916 InChIKey PDOUICUKTQRPHO-MENSNCDRSA-N Marvin 26.1 7 2026-09-22 +CPD-9917 SMILE CC[C@H](C)CCCCCCCCCCC([O-])=O C15H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9917 InChI InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1/t14-/m0/s1 C15H29O2 -1 Marvin 26.1 7 2026-09-22 +CPD-9917 InChIKey XKLJLHAPJBUBNL-AWEZNQCLSA-M Marvin 26.1 7 2026-09-22 +CPD-9918 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(O)CC1CCCCC1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-9918 InChI InChI=1S/C30H50N7O18P3S/c1-30(2,24(41)27(42)33-9-8-20(39)32-10-11-59-29(43)18(38)12-17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-23(54-56(44,45)46)22(40)28(53-19)37-16-36-21-25(31)34-15-35-26(21)37/h15-19,22-24,28,38,40-41H,3-14H2,1-2H3,(H,32,39)(H,33,42)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/t18?,19-,22-,23-,24+,28-/m1/s1 C30H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD-9918 InChIKey CHIWZWSEMXNANT-LNSOOWQSSA-I Marvin 26.1 7 2026-09-22 +CPD-9919 SMILE CC1(C)CCC[C@]2(C)[C@@H]1CC[C@H]1C[C@](C)(CC=C21)C=C C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9919 InChI InChI=1S/C20H32/c1-6-19(4)13-10-16-15(14-19)8-9-17-18(2,3)11-7-12-20(16,17)5/h6,10,15,17H,1,7-9,11-14H2,2-5H3/t15-,17+,19-,20-/m0/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9919 InChIKey NIRMOOCHGJGPKG-RKOGWWSCSA-N Marvin 26.1 7 2026-09-22 +CPD-9920 SMILE C[C@@]1(CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](O)CC[C@@]23C)C1)C=C C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-9920 InChI InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6,9,14,16-17,21H,1,7-8,10-13H2,2-5H3/t14-,16+,17-,19-,20-/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +CPD-9920 InChIKey HPFBDDHVNYWUGF-MFMLGXQFSA-N Marvin 26.1 7 2026-09-22 +CPD-9921 SMILE CC(C)C1=CC[C@@H]2C(CC[C@@H]3C(C)(C)CCC[C@@]23C)=C1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9921 InChI InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,13-14,17-18H,6,8-12H2,1-5H3/t17-,18-,20+/m1/s1 C20H32 0 Marvin 26.1 7 2026-09-22 +CPD-9921 InChIKey ASPVQUYRFYUDSC-GGPKGHCWSA-N Marvin 26.1 7 2026-09-22 +CPD-9923 SMILE O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-9923 InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10-/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +CPD-9923 InChIKey QJYRAJSESKVEAE-PSASIEDQSA-L Marvin 26.1 7 2026-09-22 +CPD-9924 SMILE O[C@@H]1[C@H](CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O)OC(=C)C([O-])=O C14H13O9 -3 Marvin 26.1 7 2026-09-22 +CPD-9924 InChI InChI=1S/C14H16O9/c1-6(13(19)20)23-9-4-2-7(8(15)3-5-10(16)17)11(12(9)18)14(21)22/h2,9,11-12,18H,1,3-5H2,(H,16,17)(H,19,20)(H,21,22)/p-3/t9-,11+,12+/m0/s1 C14H13O9 -3 Marvin 26.1 7 2026-09-22 +CPD-9924 InChIKey JKJGLRGLOMRXFN-MVWJERBFSA-K Marvin 26.1 7 2026-09-22 +CPD-9925 SMILE 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C16H17K3O7PS 1 Marvin 26.1 7 2026-09-22 +CPD-9926 InChIKey DRADVLDMPYYQDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9927 SMILE [K+].[K+].[K+].CCCc1ccc(cc1)-c1ccc(CCCC(P(O)([O-])=O)S([O-])(=O)=O)cc1 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9927 InChI InChI=1S/C19H25O6PS.3K/c1-2-4-15-7-11-17(12-8-15)18-13-9-16(10-14-18)5-3-6-19(26(20,21)22)27(23,24)25;;;/h7-14,19H,2-6H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/p-2 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9927 InChIKey FZZSEWIFTHAVJY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9928 SMILE [K+].[K+].[K+].OP([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)S([O-])(=O)=O C16H17K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9928 InChI InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-2 C16H17K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9928 InChIKey LBNUOQAEVSXSSE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD-9929 SMILE 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InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H84O4 0 Marvin 26.1 7 2026-09-22 +CPD-9957 InChIKey NPCOQXAVBJJZBQ-WJNLUYJISA-N Marvin 26.1 7 2026-09-22 +CPD-9958 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C59H92O4 0 Marvin 26.1 7 2026-09-22 +CPD-9958 InChI InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H92O4 0 Marvin 26.1 7 2026-09-22 +CPD-9958 InChIKey QNTNKSLOFHEFPK-UPTCCGCDSA-N Marvin 26.1 7 2026-09-22 +CPD-9959 SMILE C[C@H]1CCC2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-9959 InChI InChI=1S/C15H24/c1-10-5-6-13-11(2)14(3,4)12-7-8-15(10,13)9-12/h10,12H,5-9H2,1-4H3/t10-,12-,15+/m0/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +CPD-9959 InChIKey CYLSPJUZBPWJGC-ITDIGPHOSA-N Marvin 26.1 7 2026-09-22 +CPD-9960 SMILE C[C@H]1C[C@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9960 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12-,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9960 InChIKey ZRRTYQUKAJCICD-AVNXNWIJSA-N Marvin 26.1 7 2026-09-22 +CPD-9961 SMILE C[C@H]1C[C@@H](O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9961 InChI InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 C15H24O 0 Marvin 26.1 7 2026-09-22 +CPD-9961 InChIKey ZRRTYQUKAJCICD-APAOZMKASA-N Marvin 26.1 7 2026-09-22 +CPD-9962 SMILE C[C@H]1CC(=O)C2=C(C)C(C)(C)[C@H]3CC[C@@]12C3 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-9962 InChI InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 C15H22O 0 Marvin 26.1 7 2026-09-22 +CPD-9962 InChIKey SHUZZAXJEJPUGA-CCUNJIBTSA-N Marvin 26.1 7 2026-09-22 +CPD-9965 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-9965 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD-9965 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +CPD-9967 SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O C53H81NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9967 InChI InChI=1S/C53H81NO3/c1-39(2)21-13-22-40(3)23-14-24-41(4)25-15-26-42(5)27-16-28-43(6)29-17-30-44(7)31-18-32-45(8)33-19-34-46(9)35-20-36-47(10)37-38-49-48(11)51(55)50(54)53(57-12)52(49)56/h21,23,25,27,29,31,33,35,37H,13-20,22,24,26,28,30,32,34,36,38,54H2,1-12H3/b40-23+,41-25+,42-27+,43-29+,44-31+,45-33+,46-35+,47-37+ C53H81NO3 0 Marvin 26.1 7 2026-09-22 +CPD-9967 InChIKey GCQAFBRARRTBAO-NSCWJZNLSA-N Marvin 26.1 7 2026-09-22 +CPD-9968 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C60H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-9968 InChI InChI=1S/C60H86O2/c1-46(2)23-14-24-47(3)25-15-26-48(4)27-16-28-49(5)29-17-30-50(6)31-18-32-51(7)33-19-34-52(8)35-20-36-53(9)37-21-38-54(10)39-22-40-55(11)43-44-56-45-59(61)57-41-12-13-42-58(57)60(56)62/h12-13,23,25,27,29,31,33,35,37,39,41-43,45H,14-22,24,26,28,30,32,34,36,38,40,44H2,1-11H3/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-43+ C60H86O2 0 Marvin 26.1 7 2026-09-22 +CPD-9968 InChIKey SPQBMHDFIQQHCM-ALCXCGRTSA-N Marvin 26.1 7 2026-09-22 +CPD-9969 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C65H94O2 0 Marvin 26.1 7 2026-09-22 +CPD-9969 InChI InChI=1S/C65H94O2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)47-48-61-49-64(66)62-45-13-14-46-63(62)65(61)67/h13-14,25,27,29,31,33,35,37,39,41,43,45-47,49H,15-24,26,28,30,32,34,36,38,40,42,44,48H2,1-12H3/b51-27+,52-29+,53-31+,54-33+,55-35+,56-37+,57-39+,58-41+,59-43+,60-47+ C65H94O2 0 Marvin 26.1 7 2026-09-22 +CPD-9969 InChIKey ADMOTUBJWLTYAX-SOKMHQJSSA-N Marvin 26.1 7 2026-09-22 +CPD-9970 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C70H102O2 0 Marvin 26.1 7 2026-09-22 +CPD-9970 InChI InChI=1S/C70H102O2/c1-54(2)27-16-28-55(3)29-17-30-56(4)31-18-32-57(5)33-19-34-58(6)35-20-36-59(7)37-21-38-60(8)39-22-40-61(9)41-23-42-62(10)43-24-44-63(11)45-25-46-64(12)47-26-48-65(13)51-52-66-53-69(71)67-49-14-15-50-68(67)70(66)72/h14-15,27,29,31,33,35,37,39,41,43,45,47,49-51,53H,16-26,28,30,32,34,36,38,40,42,44,46,48,52H2,1-13H3/b55-29+,56-31+,57-33+,58-35+,59-37+,60-39+,61-41+,62-43+,63-45+,64-47+,65-51+ C70H102O2 0 Marvin 26.1 7 2026-09-22 +CPD-9970 InChIKey VVEVMVLAURRPOG-RVHIBIGXSA-N Marvin 26.1 7 2026-09-22 +CPD-9971 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C75H110O2 0 Marvin 26.1 7 2026-09-22 +CPD-9971 InChI InChI=1S/C75H110O2/c1-58(2)29-17-30-59(3)31-18-32-60(4)33-19-34-61(5)35-20-36-62(6)37-21-38-63(7)39-22-40-64(8)41-23-42-65(9)43-24-44-66(10)45-25-46-67(11)47-26-48-68(12)49-27-50-69(13)51-28-52-70(14)55-56-71-57-74(76)72-53-15-16-54-73(72)75(71)77/h15-16,29,31,33,35,37,39,41,43,45,47,49,51,53-55,57H,17-28,30,32,34,36,38,40,42,44,46,48,50,52,56H2,1-14H3/b59-31+,60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-51+,70-55+ C75H110O2 0 Marvin 26.1 7 2026-09-22 +CPD-9971 InChIKey JKTUYRFJNJLIJW-ZNWIKROFSA-N Marvin 26.1 7 2026-09-22 +CPD-9972 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9972 InChI InChI=1S/C65H108O7P2/c1-53(2)27-15-28-54(3)29-16-30-55(4)31-17-32-56(5)33-18-34-57(6)35-19-36-58(7)37-20-38-59(8)39-21-40-60(9)41-22-42-61(10)43-23-44-62(11)45-24-46-63(12)47-25-48-64(13)49-26-50-65(14)51-52-71-74(69,70)72-73(66,67)68/h27,29,31,33,35,37,39,41,43,45,47,49,51H,15-26,28,30,32,34,36,38,40,42,44,46,48,50,52H2,1-14H3,(H,69,70)(H2,66,67,68)/p-3/b54-29+,55-31+,56-33+,57-35+,58-37+,59-39+,60-41+,61-43+,62-45+,63-47+,64-49+,65-51+ C65H105O7P2 -3 Marvin 26.1 7 2026-09-22 +CPD-9972 InChIKey DZNALTJEOIIEJL-IBZXXNHPSA-K Marvin 26.1 7 2026-09-22 +CPD-9973 SMILE [NH3+]CCCC[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3OR2 3 Marvin 26.1 7 2026-09-22 +CPD-9974 SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C([O-])=O C10H25N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-9974 InChI InChI=1S/C10H23N3O3/c11-5-4-8(14)7-13-6-2-1-3-9(12)10(15)16/h8-9,13-14H,1-7,11-12H2,(H,15,16)/p+2/t8-,9+/m1/s1 C10H25N3O3 2 Marvin 26.1 7 2026-09-22 +CPD-9974 InChIKey BZUIJMCJNWUGKQ-BDAKNGLRSA-P Marvin 26.1 7 2026-09-22 +CPD-9976 SMILE C\C(CC\C=C(/C)C=O)=C/CO C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-9976 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,8,11H,3-4,7H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-9976 InChIKey FRKZCCBKUZTFCA-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +CPD-9977 SMILE C\C(CO)=C/CC\C(C)=C\C=O C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-9977 InChI InChI=1S/C10H16O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-7,12H,3-4,8H2,1-2H3/b9-6+,10-5+ C10H16O2 0 Marvin 26.1 7 2026-09-22 +CPD-9977 InChIKey WTWGQWLNUNSMGM-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +CPD-9978 SMILE C\C(CC\C=C(/C)C=O)=C/C=O C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-9978 InChI InChI=1S/C10H14O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-8H,3-4H2,1-2H3/b9-6+,10-5+ C10H14O2 0 Marvin 26.1 7 2026-09-22 +CPD-9978 InChIKey GRHWFPUCRVCMRY-TXFIJWAUSA-N Marvin 26.1 7 2026-09-22 +CPD-9980 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C([O-])=O C10H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9980 InChI InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/p-1/t5-,6+,8+,10+/m0/s1 C10H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD-9980 InChIKey DKGYTSKPMLWLEI-FIZOKRMRSA-M Marvin 26.1 7 2026-09-22 +CPD-9981 SMILE C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O9 -1 Marvin 26.1 7 2026-09-22 +CPD-9981 InChI InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/p-1/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O9 -1 Marvin 26.1 7 2026-09-22 +CPD-9981 InChIKey DSXFHNSGLYXPNG-YDYVGBNJSA-M Marvin 26.1 7 2026-09-22 +CPD-9983 SMILE OC(=NCC([O-])=O)c1cccc(O)c1O C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-9983 InChI InChI=1S/C9H9NO5/c11-6-3-1-2-5(8(6)14)9(15)10-4-7(12)13/h1-3,11,14H,4H2,(H,10,15)(H,12,13)/p-1 C9H8NO5 -1 Marvin 26.1 7 2026-09-22 +CPD-9983 InChIKey QEQVYIIYYNYLHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9984 SMILE C[C@H]1OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](N=C([O-])CN=C([O-])c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1N=C([O-])CN=C(O)c1cccc(O)c1O C39H37N6O18 -5 Marvin 26.1 7 2026-09-22 +CPD-9984 InChI InChI=1S/C39H42N6O18/c1-16-28(43-25(49)13-40-34(55)19-7-4-10-22(46)31(19)52)37(58)62-18(3)30(45-27(51)15-42-36(57)21-9-6-12-24(48)33(21)54)39(60)63-17(2)29(38(59)61-16)44-26(50)14-41-35(56)20-8-5-11-23(47)32(20)53/h4-12,16-18,28-30,46-48,52-54H,13-15H2,1-3H3,(H,40,55)(H,41,56)(H,42,57)(H,43,49)(H,44,50)(H,45,51)/p-5/t16-,17-,18-,28+,29+,30+/m1/s1 C39H37N6O18 -5 Marvin 26.1 7 2026-09-22 +CPD-9984 InChIKey RCQTVEFBFUNTGM-BDVHUIKKSA-I Marvin 26.1 7 2026-09-22 +CPD-9985 SMILE OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-22 +CPD-9985 InChI InChI=1S/C34H50N6O11/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50)/p-1 C34H49N6O11 -1 Marvin 26.1 7 2026-09-22 +CPD-9985 InChIKey GKIMOVAPSAVJHZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9986 SMILE OC(CC(=O)OCCN1C(=O)CCC1(O)C([O-])=O)(CC([O-])=NCCC(N1C(=O)CCC1(O)C([O-])=O)C([O-])=O)C([O-])=O C22H24N3O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9986 InChI InChI=1S/C22H29N3O16/c26-12(23-6-3-11(16(30)31)25-14(28)2-5-22(25,40)19(36)37)9-20(38,17(32)33)10-15(29)41-8-7-24-13(27)1-4-21(24,39)18(34)35/h11,38-40H,1-10H2,(H,23,26)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-5 C22H24N3O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9986 InChIKey JIVPNYWQBCSFIL-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD-9987 SMILE CC1OC(=NC1C(=O)N(CCCCN=C(O)c1cccc(O)c1O)CCCN=C(O)c1cccc([O-])c1O)c1cccc(O)c1O C32H35N4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-9987 InChI InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/p-1 C32H35N4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-9987 InChIKey BWPMKVHHFNGYEN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD-9989 SMILE C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1)c1cccc(O)c1O C16H18N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-9989 InChI InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1 C16H18N4O5 0 Marvin 26.1 7 2026-09-22 +CPD-9989 InChIKey FCWIGDCVHNNXFS-RNCFNFMXSA-N Marvin 26.1 7 2026-09-22 +CPD-9990 SMILE ON(CCc1cnc[nH]1)C(=O)[C@@H]1CSC(=N1)c1cccc(O)c1O C15H16N4O4S 0 Marvin 26.1 7 2026-09-22 +CPD-9990 InChI 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InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6-,7-,10-/m1/s1 C11H15N5O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1043 InChIKey UTAIYTHAJQNQDW-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CPD0-1045 SMILE OC[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C1=NN=C2C1=NC=NC2=O C10H10N4O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1045 InChI InChI=1S/C10H10N4O5/c15-1-3-7(16)8(17)9(19-3)5-4-6(14-13-5)10(18)12-2-11-4/h2-3,7-9,15-17H,1H2/t3-,7-,8-,9+/m0/s1 C10H10N4O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1045 InChIKey GBQYHSLLQWEICU-ROUYLAABSA-N Marvin 26.1 7 2026-09-22 +CPD0-1048 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1048 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1048 InChIKey HEGSGKPQLMEBJL-RGDJUOJXSA-N Marvin 26.1 7 2026-09-22 +CPD0-1049 SMILE CCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C20H38O11 0 Marvin 26.1 7 2026-09-22 +CPD0-1049 InChI InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-16(26)14(24)13(23)12(30-19)10-29-20-17(27)15(25)18(31-20)11(22)9-21/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18+,19+,20-/m1/s1 C20H38O11 0 Marvin 26.1 7 2026-09-22 +CPD0-1049 InChIKey LLLQOXKKJGDQQF-YHHCQQKOSA-N Marvin 26.1 7 2026-09-22 +CPD0-1050 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1050 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13+,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1050 InChIKey HEGSGKPQLMEBJL-DGTMBMJNSA-N Marvin 26.1 7 2026-09-22 +CPD0-1051 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1051 InChI InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10-,11+,12+,13-,14+/m1/s1 C14H28O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1051 InChIKey HEGSGKPQLMEBJL-HTOAHKCRSA-N Marvin 26.1 7 2026-09-22 +CPD0-1052 SMILE CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C16H30NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1052 InChI InChI=1S/C16H31NO6/c1-3-4-5-6-7-8-9-22-16-13(17-11(2)19)15(21)14(20)12(10-18)23-16/h12-16,18,20-21H,3-10H2,1-2H3,(H,17,19)/p-1/t12-,13-,14-,15-,16+/m1/s1 C16H30NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1052 InChIKey JXLKQDFJNOXCNT-QCODTGAPSA-M Marvin 26.1 7 2026-09-22 +CPD0-1053 SMILE OC[C@@H](O)[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1F C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1053 InChI InChI=1S/C15H23FN2O16P2/c16-8-10(23)14(32-12(8)5(20)3-19)33-36(28,29)34-35(26,27)30-4-6-9(22)11(24)13(31-6)18-2-1-7(21)17-15(18)25/h1-2,5-6,8-14,19-20,22-24H,3-4H2,(H,26,27)(H,28,29)(H,17,21,25)/p-3/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H20FN2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1053 InChIKey ZZBVKPVPFCBGHX-NQQHDEILSA-K Marvin 26.1 7 2026-09-22 +CPD0-1054 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)NP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1054 InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/p-3/t4-,6-,7-,10-/m1/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1054 InChIKey PVKSNHVPLWYQGJ-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +CPD0-1055 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1055 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(28-30(18,19)20)3(27-9)1-26-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1055 InChIKey WONWDFVMLOQMGR-UUOKFMHZSA-J Marvin 26.1 7 2026-09-22 +CPD0-1057 SMILE [NH3+][C@H]1CS[C@@H](CCCCC([O-])=O)[C@H]1[NH3+] C9H19N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD0-1057 InChI InChI=1S/C9H18N2O2S/c10-6-5-14-7(9(6)11)3-1-2-4-8(12)13/h6-7,9H,1-5,10-11H2,(H,12,13)/p+1/t6-,7-,9-/m0/s1 C9H19N2O2S 1 Marvin 26.1 7 2026-09-22 +CPD0-1057 InChIKey JKNCSZDPWAVQAI-ZKWXMUAHSA-O Marvin 26.1 7 2026-09-22 +CPD0-1059 SMILE C[NH2+][C@@H](C(C)C)C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1059 InChI InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1059 InChIKey AKCRVYNORCOYQT-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +CPD0-1061 SMILE Cc1cc(C)c(C(=O)C=O)c(C)c1 C11H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1061 InChI InChI=1S/C11H12O2/c1-7-4-8(2)11(9(3)5-7)10(13)6-12/h4-6H,1-3H3 C11H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1061 InChIKey LZNXUVPRAIQAKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1063 SMILE OC[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C9H14O12P -3 Marvin 26.1 7 2026-09-22 +CPD0-1063 InChI InChI=1S/C9H17O12P/c10-1-3(8(14)15)20-9-7(13)6(12)5(11)4(21-9)2-19-22(16,17)18/h3-7,9-13H,1-2H2,(H,14,15)(H2,16,17,18)/p-3/t3-,4-,5-,6+,7+,9+/m1/s1 C9H14O12P -3 Marvin 26.1 7 2026-09-22 +CPD0-1063 InChIKey BOLXAGHGKNGVBE-MTXRGOKVSA-K Marvin 26.1 7 2026-09-22 +CPD0-1065 SMILE [NH3+]CCCCC[NH2+]CCC[NH3+] C8H24N3 3 Marvin 26.1 7 2026-09-22 +CPD0-1065 InChI InChI=1S/C8H21N3/c9-5-2-1-3-7-11-8-4-6-10/h11H,1-10H2/p+3 C8H24N3 3 Marvin 26.1 7 2026-09-22 +CPD0-1065 InChIKey QZBYOYPROVGOGE-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +CPD0-1068 SMILE CP(O)([O-])=O CH4O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1068 InChI InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)/p-1 CH4O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1068 InChIKey YACKEPLHDIMKIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1074 SMILE [NH3+]CP([O-])([O-])=O CH5NO3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1074 InChI InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1 CH5NO3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1074 InChIKey MGRVRXRGTBOSHW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1075 SMILE CCP(O)([O-])=O C2H6O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1075 InChI InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)/p-1 C2H6O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1075 InChIKey GATNOFPXSDHULC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1076 SMILE CCCP(O)([O-])=O C3H8O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1076 InChI InChI=1S/C3H9O3P/c1-2-3-7(4,5)6/h2-3H2,1H3,(H2,4,5,6)/p-1 C3H8O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1076 InChIKey NSETWVJZUWGCKE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1077 SMILE [NH3+]CCCP(O)([O-])=O C3H10NO3P 0 Marvin 26.1 7 2026-09-22 +CPD0-1077 InChI InChI=1S/C3H10NO3P/c4-2-1-3-8(5,6)7/h1-4H2,(H2,5,6,7) C3H10NO3P 0 Marvin 26.1 7 2026-09-22 +CPD0-1077 InChIKey GSZQTIFGANBTNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1078 SMILE OP([O-])(=O)c1ccccc1 C6H6O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1078 InChI InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-1 C6H6O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-1078 InChIKey QLZHNIAADXEJJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1080 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C37H51N7O20 -8 Marvin 26.1 7 2026-09-22 +CPD0-1080 InChI InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/p-8/t13-,14+,15+,18+,19-,20+,21+,22?,24+,25+,26+,27+,28+,29+,36?,37-/m0/s1 C37H51N7O20 -8 Marvin 26.1 7 2026-09-22 +CPD0-1080 InChIKey UPFMKPIBAIPLHT-XECZBHTRSA-F Marvin 26.1 7 2026-09-22 +CPD0-1081 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C19H27N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD0-1081 InChI InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/p-3/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1 C19H27N2O12 -3 Marvin 26.1 7 2026-09-22 +CPD0-1081 InChIKey MWWQKONGFKUAEK-STFZFCBQSA-K Marvin 26.1 7 2026-09-22 +CPD0-1082 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +CPD0-1082 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4/t8-,9+,10+,11-,12+/m0/s1 C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +CPD0-1082 InChIKey VFGFFQOPKZHQLZ-MTVMDMGHSA-J Marvin 26.1 7 2026-09-22 +CPD0-1083 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1083 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4+,5-/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1083 InChIKey RGHNJXZEOKUKBD-RSJOWCBRSA-M Marvin 26.1 7 2026-09-22 +CPD0-1084 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +CPD0-1084 InChI InChI=1S/C18H31N5O9/c1-8(19)14(25)23-12(18(31)32)6-7-13(24)22-11(5-3-4-10(20)17(29)30)15(26)21-9(2)16(27)28/h8-12H,3-7,19-20H2,1-2H3,(H,21,26)(H,22,24)(H,23,25)(H,27,28)(H,29,30)(H,31,32)/p-4 C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 +CPD0-1084 InChIKey VFGFFQOPKZHQLZ-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD0-1085 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C21H31N6O10 -5 Marvin 26.1 7 2026-09-22 +CPD0-1085 InChI InChI=1S/C21H36N6O10/c1-9(22)16(29)27-14(21(36)37)7-8-15(28)26-13(6-4-5-12(23)20(34)35)18(31)24-10(2)17(30)25-11(3)19(32)33/h9-14H,4-8,22-23H2,1-3H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)(H,32,33)(H,34,35)(H,36,37)/p-5/t9-,10+,11+,12+,13-,14+/m0/s1 C21H31N6O10 -5 Marvin 26.1 7 2026-09-22 +CPD0-1085 InChIKey RALYHMDCAUUMJL-BPKMXRTBSA-I Marvin 26.1 7 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C205H342N2O122P4 -14 Marvin 26.1 7 2026-09-22 +CPD0-1101 InChIKey NEIQYSKPBDQVES-AAOPLQNHSA-A Marvin 26.1 7 2026-09-22 +CPD0-1102 SMILE ON=C([O-])COP([O-])([O-])=O C2H3NO6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1102 InChI InChI=1S/C2H6NO6P/c4-2(3-5)1-9-10(6,7)8/h5H,1H2,(H,3,4)(H2,6,7,8)/p-3 C2H3NO6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1102 InChIKey BAXHHWZKQZIJID-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1103 SMILE [O-]C(=O)C1[NH2+]CC=C1 C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1103 InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1103 InChIKey OMGHIGVFLOPEHJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1104 SMILE [O-]C(=O)C1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1104 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7) C4H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1104 InChIKey IADUEWIQBXOCDZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1105 SMILE [O-]C(=O)C[n+]1ccccc1 C7H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1105 InChI 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InChI=1S/C35H58N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h11-12,14-15,22-24,28-30,34,45-46H,4-10,13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b12-11-,15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H53N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-1162 InChIKey JVEFYXPCQBMMAA-ZMLWRGBOSA-I Marvin 26.1 7 2026-09-22 +CPD0-1163 SMILE CCCCCCCC\C=C/C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-1163 InChI InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-24,28-30,34,43,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/p-5/b12-11-/t23-,24+,28+,29+,30-,34+/m0/s1 C35H55N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-1163 InChIKey KJJPUIFALMAQPF-SUAKZGBESA-I Marvin 26.1 7 2026-09-22 +CPD0-1171 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)NCCCC[C@@H](NC(=O)[C@@H]([*])[NH2+][*])C([O-])=O)C([O-])=O C42H66N9O22R4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1174 SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O23PR -3 Marvin 26.1 7 2026-09-22 +CPD0-1175 SMILE CC(=O)N[C@H]1[C@H]([*])O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO5R 0 Marvin 26.1 7 2026-09-22 +CPD0-1176 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C36H57N7O18R -1 Marvin 26.1 7 2026-09-22 +CPD0-1181 SMILE C[C@@H](NC(=O)[C@H](CCCC(NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C36H56N10O17R2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1182 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C18H29N5O9R -1 Marvin 26.1 7 2026-09-22 +CPD0-1183 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])C([O-])=O)NC(=O)[C@@H](CCC([O-])=O)NC(=O)[C@H](C)[NH2+][*])C([O-])=O C18H29N5O9R -1 Marvin 26.1 7 2026-09-22 +CPD0-1184 SMILE C[C@H]([NH2+][*])C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O C15H24N4O8R -1 Marvin 26.1 7 2026-09-22 +CPD0-1185 SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C71H107N13O40R4 -4 Marvin 26.1 7 2026-09-22 +CPD0-1186 SMILE OCC(O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-1186 InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-1186 InChIKey AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1187 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1187 InChI InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(25-27(20,21)22)6(16)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-3/t4-,6-,7-,10-/m1/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1187 InChIKey AEOBEOJCBAYXBA-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +CPD0-1189 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H]([NH3+])[C@H](O)[C@H]1O C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-1189 InChI InChI=1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-/m0/s1 C60H100NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-1189 InChIKey BAFPKKRTAQMYMS-MEKAZKDWSA-N Marvin 26.1 7 2026-09-22 +CPD0-1192 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C32H52N4O21R2 0 Marvin 26.1 7 2026-09-22 +CPD0-1193 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O[*] C30H51N4O20R2 1 Marvin 26.1 7 2026-09-22 +CPD0-1194 SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1194 InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7+,10+/m1/s1 C10H13N5O13P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1194 InChIKey ZKHQWZAMYRWXGA-KMPDEGCQSA-K Marvin 26.1 7 2026-09-22 +CPD0-1197 SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1197 InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1197 InChIKey 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InChI=1S/C22H26N6O15P2/c23-19-14-20(25-8-24-19)28(9-26-14)22-18(34)16(32)13(42-22)7-40-45(37,38)43-44(35,36)39-6-12-15(31)17(33)21(41-12)27-3-1-2-10(4-27)11(30)5-29/h1-5,8-9,12-13,15-18,21-22,31-34H,6-7H2,(H3-,23,24,25,35,36,37,38)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H26N6O15P2 0 Marvin 26.1 7 2026-09-22 +CPD0-1223 InChIKey JZLSMILGWQIPMM-RBEMOOQDSA-N Marvin 26.1 7 2026-09-22 +CPD0-1224 SMILE [NH3+][C@@H](CC(=O)CCl)C([O-])=O C5H8ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-1224 InChI InChI=1S/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m0/s1 C5H8ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-1224 InChIKey RAAUBRQLKXXMQK-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +CPD0-1227 SMILE Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl C12H7Cl3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1227 InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H C12H7Cl3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1227 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1228 SMILE 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InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/p-1/b9-7+,10-8+,12-11+,22-13+/t17?,18-,21+/m1/s1 C25H32N3O3S2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1244 InChIKey XKTFQMCPGMTBMD-YCSHSZEBSA-M Marvin 26.1 7 2026-09-22 +CPD0-1245 SMILE CP([O-])(=O)C(O)CC([NH3+])C([O-])=O C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1245 InChI InChI=1S/C5H12NO5P/c1-12(10,11)4(7)2-3(6)5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)(H,10,11)/p-1 C5H11NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1245 InChIKey ZFYMZQBTTYLNFW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1246 SMILE CP([O-])(=O)C1CCCC([NH3+])(C1)C([O-])=O C8H15NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1246 InChI InChI=1S/C8H16NO4P/c1-14(12,13)6-3-2-4-8(9,5-6)7(10)11/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p-1 C8H15NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1246 InChIKey ZAIBDODFHKWMIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1248 SMILE CC([NH3+])(CCP(C)([O-])=O)C([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1248 InChI InChI=1S/C6H14NO4P/c1-6(7,5(8)9)3-4-12(2,10)11/h3-4,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1248 InChIKey BGDOUYCSLAVFRE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1249 SMILE CC(CC([NH3+])C([O-])=O)P(C)([O-])=O C6H13NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1249 InChI InChI=1S/C6H14NO4P/c1-4(12(2,10)11)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/p-1 C6H13NO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1249 InChIKey LLSWVOXJHFIPIU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1250 SMILE [O-][N+](=O)c1ccc(Cl)c2nonc12 C6H2ClN3O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1250 InChI InChI=1S/C6H2ClN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H C6H2ClN3O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1250 InChIKey IGHBXJSNZCFXNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1251 SMILE [O-]C(=O)c1ccc(NCCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1251 InChI InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)/p-1 C15H15N6O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1251 InChIKey KCMJLKPNBXLNNJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1252 SMILE [O-]C(=O)c1ccc(SCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1252 InChI InChI=1S/C14H13N5O3S/c15-14-18-11-10(12(20)19-14)17-8(5-16-11)6-23-9-3-1-7(2-4-9)13(21)22/h1-4H,5-6H2,(H,21,22)(H4,15,16,18,19,20)/p-1 C14H12N5O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1252 InChIKey DVFLJCBBQOODBA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1253 SMILE [O-]C(=O)c1ccc(C[NH+]=C2CNC3=C(N2)C([O-])=NC(=[NH2+])N3)cc1 C14H14N6O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1253 InChI InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)16-5-7-1-3-8(4-2-7)13(22)23/h1-4H,5-6H2,(H,16,18)(H,22,23)(H4,15,17,19,20,21) C14H14N6O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1253 InChIKey HYJDIDXPICCBQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1255 SMILE CN(CC1C[NH2+]C2=C(N1)C(O)=NC(=[NH2+])[N-]2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1255 InChI InChI=1S/C20H25N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,11,13,23H,6-9H2,1H3,(H7,21,22,24,25,26,28,29,30,31,32,33)/p-1/t11?,13-/m0/s1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1255 InChIKey CORXPNDTXDOITL-YUZLPWPTSA-M Marvin 26.1 7 2026-09-22 +CPD0-1256 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]([CoH4-3]O)\C1=C(C)/C1=N/C(=C\C3=NC(=C(C)C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)/C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)OC1[C@H](CO)O[C@@H](C1O)n1c[nH]c2cc(C)c(C)cc12 C62H95CoN13O15P -3 Marvin 26.1 7 2026-09-22 +CPD0-1258 SMILE [NH3+]CC(O)C[NH3+] C3H12N2O 2 Marvin 26.1 7 2026-09-22 +CPD0-1258 InChI InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2/p+2 C3H12N2O 2 Marvin 26.1 7 2026-09-22 +CPD0-1258 InChIKey UYBWIEGTWASWSR-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1260 SMILE CC([NH3+])CO C3H10NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1260 InChI InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/p+1 C3H10NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1260 InChIKey BKMMTJMQCTUHRP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1262 SMILE [O-]C(=O)CC(S)C([O-])=O C4H4O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-1262 InChI InChI=1S/C4H6O4S/c5-3(6)1-2(9)4(7)8/h2,9H,1H2,(H,5,6)(H,7,8)/p-2 C4H4O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-1262 InChIKey NJRXVEJTAYWCQJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1263 SMILE Oc1cc(cc(C([O-])=O)c1O)C([O-])=O C8H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1263 InChI InChI=1S/C8H6O6/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)/p-2 C8H4O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1263 InChIKey FBOCZYIJDQZQFE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1264 SMILE [O-]C(=O)CCCCCCC([O-])=O C8H12O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1264 InChI InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2 C8H12O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1264 InChIKey TYFQFVWCELRYAO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1265 SMILE [O-]C(=O)CCCCCCCC([O-])=O C9H14O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1265 InChI InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)/p-2 C9H14O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1265 InChIKey BDJRBEYXGGNYIS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1267 SMILE [O-]C(=O)c1cccc(c1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1267 InChI InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1267 InChIKey QQVIHTHCMHWDBS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1269 SMILE OC(O)c1ccc(Br)c(c1)C(O)O C8H9BrO4 0 Marvin 26.1 7 2026-09-22 +CPD0-1269 InChI InChI=1S/C8H9BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,7-8,10-13H C8H9BrO4 0 Marvin 26.1 7 2026-09-22 +CPD0-1269 InChIKey ZFQIFTVNBILHJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1271 SMILE [O-]C(=O)C1=CC(=O)C=C([N-]1)C([O-])=O C7H2NO5 -3 Marvin 26.1 7 2026-09-22 +CPD0-1271 InChI InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H3,8,9,10,11,12,13)/p-3 C7H2NO5 -3 Marvin 26.1 7 2026-09-22 +CPD0-1271 InChIKey TZNYIXANSXYEBC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1272 SMILE [O-]C(=O)C1=CC(=O)C=C(O1)C([O-])=O C7H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1272 InChI InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)/p-2 C7H2O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1272 InChIKey PBAYDYUZOSNJGU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1274 SMILE Oc1cc(O)cc(c1)C([O-])=O C7H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1274 InChI InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/p-1 C7H5O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1274 InChIKey UYEMGAFJOZZIFP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1276 SMILE [NH3+][C@@]1(CCC[C@H](C1)C([O-])=O)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1276 InChI InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-,8-/m1/s1 C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1276 InChIKey FOJYRYZUTAPBAJ-SVGQVSJJSA-M Marvin 26.1 7 2026-09-22 +CPD0-1277 SMILE CC[C@@H](C)CCCCC([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@@H]([C@@H](C)O)C([O-])=N[C@@H](CC[NH3+])C([O-])=N[C@H]1CCN=C([O-])[C@@H](N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC[NH3+])N=C([O-])[C@H](CC(C)C)N=C([O-])[C@@H](Cc2ccccc2)N=C([O-])[C@H](CC[NH3+])N=C1[O-])[C@@H](C)O C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD0-1277 InChI InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/p-6/t32-,33-,34-,36+,37+,38+,39+,40+,41+,42+,43-,45+,46+/m1/s1 C56H92N16O13 -6 Marvin 26.1 7 2026-09-22 +CPD0-1277 InChIKey WQVJHHACXVLGBL-GOVYWFKWSA-H Marvin 26.1 7 2026-09-22 +CPD0-1280 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)C(OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD0-1280 InChI InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(86-67(61)81)50-85-68-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)87-68)90-91(82,83)84)89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/p-4/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64?,65-,66-,67+,68-/m1/s1 C68H125N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD0-1280 InChIKey IGOWJNMPZZWOER-MIQULRCFSA-J Marvin 26.1 7 2026-09-22 +CPD0-1281 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-1281 InChI InChI=1S/C84H160N2O24P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-74(93)104-69(58-53-48-43-38-30-25-20-15-10-5)63-73(92)86-77-81(107-75(94)61-67(89)56-51-46-41-36-28-23-18-13-8-3)79(96)71(106-84(77)110-112(100,101)102)65-103-83-78(85-72(91)60-66(88)55-50-45-40-35-27-22-17-12-7-2)82(80(70(64-87)105-83)109-111(97,98)99)108-76(95)62-68(90)57-52-47-42-37-29-24-19-14-9-4/h66-71,77-84,87-90,96H,6-65H2,1-5H3,(H,85,91)(H,86,92)(H2,97,98,99)(H2,100,101,102)/p-6/t66-,67-,68-,69-,70-,71-,77-,78-,79-,80-,81-,82-,83-,84-/m1/s1 C84H154N2O24P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-1281 InChIKey AAVXLHPJFCDXQA-HWRCWJQOSA-H Marvin 26.1 7 2026-09-22 +CPD0-1283 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C94H172N2O25P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-1283 InChI 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InChI=1S/C9H11IN2O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3H2,(H,11,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H10IN2O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1321 InChIKey NEMNIUYGXIQPPK-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +CPD0-1322 SMILE [NH3+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H13N3O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1322 InChI InChI=1S/C9H13N3O5/c10-3-4-6(14)7(15)8(17-4)12-2-1-5(13)11-9(12)16/h1-2,4,6-8,14-15H,3,10H2,(H,11,13,16)/t4-,6-,7-,8-/m1/s1 C9H13N3O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1322 InChIKey DJYTWLADTBMTBF-XVFCMESISA-N Marvin 26.1 7 2026-09-22 +CPD0-1323 SMILE [O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12 C16H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1323 InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/p-1 C16H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1323 InChIKey FWEOQOXTVHGIFQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1324 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)Oc1ccccc1)N1C=CC([O-])=NC1=O C15H15N2O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1324 InChI InChI=1S/C15H18N2O12P2/c18-11-6-7-17(15(21)16-11)14-13(20)12(19)10(27-14)8-26-30(22,23)29-31(24,25)28-9-4-2-1-3-5-9/h1-7,10,12-14,19-20H,8H2,(H,22,23)(H,24,25)(H,16,18,21)/p-3/t10-,12-,13-,14-/m1/s1 C15H15N2O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1324 InChIKey ZHUWBKDWWGKIEN-FMKGYKFTSA-K Marvin 26.1 7 2026-09-22 +CPD0-1325 SMILE COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C10H13N2O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1325 InChI InChI=1S/C10H16N2O12P2/c1-21-25(17,18)24-26(19,20)22-4-5-7(14)8(15)9(23-5)12-3-2-6(13)11-10(12)16/h2-3,5,7-9,14-15H,4H2,1H3,(H,17,18)(H,19,20)(H,11,13,16)/p-3/t5-,7-,8-,9-/m1/s1 C10H13N2O12P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1325 InChIKey QEXWQSCECHIMQL-ZOQUXTDFSA-K Marvin 26.1 7 2026-09-22 +CPD0-1326 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)Oc1ccc(NC(=O)CBr)cc1)N1C=CC([O-])=NC1=O C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1326 InChI InChI=1S/C17H20BrN3O13P2/c18-7-13(23)19-9-1-3-10(4-2-9)33-36(29,30)34-35(27,28)31-8-11-14(24)15(25)16(32-11)21-6-5-12(22)20-17(21)26/h1-6,11,14-16,24-25H,7-8H2,(H,19,23)(H,27,28)(H,29,30)(H,20,22,26)/p-3/t11-,14-,15-,16-/m1/s1 C17H17BrN3O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1326 InChIKey RQKFRKXXIQLRRR-RAEVTNRLSA-K Marvin 26.1 7 2026-09-22 +CPD0-1327 SMILE Oc1ncc(F)c(O)n1 C4H3FN2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1327 InChI InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) C4H3FN2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1327 InChIKey GHASVSINZRGABV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1328 SMILE CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-1328 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9+,11+,12+,14+,15+,16+,20-/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-1328 InChIKey BIKQFKLJXJNHSA-WBSVRSHBSA-I Marvin 26.1 7 2026-09-22 +CPD0-1329 SMILE CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O)[C@H]1N=C(C)[O-] C20H28N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-1329 InChI InChI=1S/C20H33N3O12/c1-8(17(29)23-11(19(31)32)5-6-13(26)27)21-18(30)9(2)34-16-14(22-10(3)25)20(33-4)35-12(7-24)15(16)28/h8-9,11-12,14-16,20,24,28H,5-7H2,1-4H3,(H,21,30)(H,22,25)(H,23,29)(H,26,27)(H,31,32)/p-5/t8-,9-,11+,12+,14+,15+,16+,20+/m0/s1 C20H28N3O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-1329 InChIKey BIKQFKLJXJNHSA-YOHKQWGNSA-I Marvin 26.1 7 2026-09-22 +CPD0-1330 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C19H25N3O15P -7 Marvin 26.1 7 2026-09-22 +CPD0-1330 InChI InChI=1S/C19H32N3O15P/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)35-15-13(21-9(3)24)19(37-38(32,33)34)36-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)(H2,32,33,34)/p-7/t7-,8+,10+,11+,13+,14+,15+,19+/m0/s1 C19H25N3O15P -7 Marvin 26.1 7 2026-09-22 +CPD0-1330 InChIKey SDYMUBKMNQXUQU-ZUYCGGNHSA-G Marvin 26.1 7 2026-09-22 +CPD0-1331 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-22 +CPD0-1331 InChI InChI=1S/C28H45N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h10-11,13-15,18-22,25,27,34,39-41H,4-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-7/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H38N5O23P2 -7 Marvin 26.1 7 2026-09-22 +CPD0-1331 InChIKey IJISLPJICCLYTM-HPUCEMLMSA-G Marvin 26.1 7 2026-09-22 +CPD0-1333 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-1333 InChI InChI=1S/C41H67N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h15-18,20-24,27-31,36,40,51,55-57H,6-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/p-10/t15-,16+,17-,18-,20-,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1 C41H57N9O28P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-1333 InChIKey CICTVXAJVKVKJA-MCZXNMLPSA-D Marvin 26.1 7 2026-09-22 +CPD0-1335 SMILE [NH3+][C@@H](CF)C([O-])=O C3H6FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1335 InChI InChI=1S/C3H6FNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m0/s1 C3H6FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1335 InChIKey UYTSRQMXRROFPU-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CPD0-1336 SMILE N[C@@H](C#N)C([O-])=O C3H3N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1336 InChI InChI=1S/C3H4N2O2/c4-1-2(5)3(6)7/h2H,5H2,(H,6,7)/p-1/t2-/m0/s1 C3H3N2O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1336 InChIKey RQMFZXWHCJWDQQ-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD0-1337 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(O)=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1337 InChI InChI=1S/C20H33N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h7,9-10,12-17,19,24,27-29H,3-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-4/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H29N3O19P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1337 InChIKey XWNXAZKOWITICB-MQTLHLSBSA-J Marvin 26.1 7 2026-09-22 +CPD0-1338 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-1338 InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19+/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-1338 InChIKey NQBRVZNDBBMBLJ-DAUPKUNTSA-I Marvin 26.1 7 2026-09-22 +CPD0-1342 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(S)C([O-])=NC1=O C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-1342 InChI InChI=1S/C9H12N2O5S/c12-3-5-4(13)1-7(16-5)11-2-6(17)8(14)10-9(11)15/h2,4-5,7,12-13,17H,1,3H2,(H,10,14,15)/p-1/t4-,5+,7+/m0/s1 C9H11N2O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-1342 InChIKey NYTIUBZWEKOZRY-HBPOCXIASA-M Marvin 26.1 7 2026-09-22 +CPD0-1343 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(Br)C(=N)N=C1[O-] C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1343 InChI InChI=1S/C9H15BrN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10BrN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1343 InChIKey UYPHYZSNRPGPAN-RRKCRQDMSA-I Marvin 26.1 7 2026-09-22 +CPD0-1344 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=C(I)C(=N)N=C1[O-] C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1344 InChI InChI=1S/C9H15IN3O13P3/c10-4-2-13(9(15)12-8(4)11)7-1-5(14)6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h2,5-7,14H,1,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t5-,6+,7+/m0/s1 C9H10IN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1344 InChIKey OOMLBPVHGFQCCL-RRKCRQDMSA-I Marvin 26.1 7 2026-09-22 +CPD0-1345 SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1345 InChI InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-4/t6-,7+,8+/m0/s1 C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1345 InChIKey RQKDPSTWKKMBPM-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +CPD0-1346 SMILE OCC1=CN([C@@H]2C[C@H](O)[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1346 InChI InChI=1S/C10H17N2O15P3/c13-3-5-2-12(10(16)11-9(5)15)8-1-6(14)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,13-14H,1,3-4H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-5/t6-,7-,8-/m0/s1 C10H12N2O15P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1346 InChIKey RLHFVRMIEVOHOR-FXQIFTODSA-I Marvin 26.1 7 2026-09-22 +CPD0-1348 SMILE C[C@H]1C[C@@H](C)C[C@H](C)[C@@H](O)\C(=C/C=C/CC(OC(=O)C[C@H](O)[C@@H](C)C1)[C@@H]1CCC[C@H]1C([O-])=O)C#N C28H42NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1348 InChI InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/p-1/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25?,27+/m0/s1 C28H42NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1348 InChIKey OJCKRNPLOZHAOU-PJMPHYLXSA-M Marvin 26.1 7 2026-09-22 +CPD0-1349 SMILE O=C1CCCCC1=O C6H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1349 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 C6H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1349 InChIKey OILAIQUEIWYQPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1351 SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=N C4H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1351 InChI InChI=1S/C4H10N2O2/c1-2(7)3(5)4(6)8/h2-3,7H,5H2,1H3,(H2,6,8)/t2-,3+/m1/s1 C4H10N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1351 InChIKey PZUOEYPTQJILHP-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +CPD0-1352 SMILE CC1=C(CCOP([O-])(=O)OP([O-])([O-])=O)SC(=S)N1CC1=CN=C(C)[N-]C1=[NH2+] C12H15N4O7P2S2 -3 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +CPD0-1355 InChI InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2 CdCl2 0 Marvin 26.1 7 2026-09-22 +CPD0-1355 InChIKey YKYOUMDCQGMQQO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1356 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSP([O-])(=O)OP(O)([O-])=O C15H26O6P2S -2 Marvin 26.1 7 2026-09-22 +CPD0-1356 InChI InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-2/b14-9+,15-11+ C15H26O6P2S -2 Marvin 26.1 7 2026-09-22 +CPD0-1356 InChIKey MYMLCRQRXFRQGP-YFVJMOTDSA-L Marvin 26.1 7 2026-09-22 +CPD0-1357 SMILE CC[C@H](C)C(I)C([O-])=NS(=O)(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-22 +CPD0-1357 InChI InChI=1S/C16H24IN6O10PS/c1-3-7(2)9(17)15(26)22-35(29,30)33-34(27,28)31-4-8-11(24)12(25)16(32-8)23-6-21-10-13(18)19-5-20-14(10)23/h5-9,11-12,16,24-25H,3-4H2,1-2H3,(H,22,26)(H,27,28)(H2,18,19,20)/p-1/t7-,8+,9?,11+,12+,16+/m0/s1 C16H23IN6O10PS -1 Marvin 26.1 7 2026-09-22 +CPD0-1357 InChIKey AZQGEOLIUFVSCV-AESUEXMWSA-M Marvin 26.1 7 2026-09-22 +CPD0-1358 SMILE CCCCC[C@H](CC([O-])=NO)C([O-])=N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO C19H33N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1358 InChI InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/p-2/t14-,15+,17+/m1/s1 C19H33N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1358 InChIKey XJLATMLVMSFZBN-VYDXJSESSA-L Marvin 26.1 7 2026-09-22 +CPD0-1359 SMILE CCCC[C@@H](C=O)N=C([O-])[C@H](CC(C)C)N=C([O-])OCc1ccccc1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1359 InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/p-2/t17-,18-/m0/s1 C20H28N2O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1359 InChIKey PGGUOGKHUUUWAF-ROUUACIJSA-L Marvin 26.1 7 2026-09-22 +CPD0-1360 SMILE Oc1ccc(Oc2c(I)cc(CC([O-])=O)cc2I)cc1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1360 InChI InChI=1S/C14H10I2O4/c15-11-5-8(7-13(18)19)6-12(16)14(11)20-10-3-1-9(17)2-4-10/h1-6,17H,7H2,(H,18,19)/p-1 C14H9I2O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1360 InChIKey KKJBNMLZBHFYAE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1363 SMILE [O-]C(CI)=NCCNc1cccc2c(cccc12)S([O-])(=O)=O C14H13IN2O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-1363 InChI InChI=1S/C14H15IN2O4S/c15-9-14(18)17-8-7-16-12-5-1-4-11-10(12)3-2-6-13(11)22(19,20)21/h1-6,16H,7-9H2,(H,17,18)(H,19,20,21)/p-2 C14H13IN2O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-1363 InChIKey ZMERMCRYYFRELX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1364 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CCC(C=O)=C2)[C@@H](O)[C@H]1O C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1364 InChI InChI=1S/C21H28N6O14P2/c22-18-13-19(24-8-23-18)27(9-25-13)21-17(32)15(30)12(40-21)7-38-43(35,36)41-42(33,34)37-6-11-14(29)16(31)20(39-11)26-3-1-2-10(4-26)5-28/h1,3-5,8-9,11-12,14-17,20-21,29-32H,2,6-7H2,(H,33,34)(H,35,36)(H2,22,23,24)/p-2/t11-,12-,14-,15-,16-,17-,20-,21-/m1/s1 C21H26N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1364 InChIKey NRKZYQNTPCVMPW-PLEFRAQWSA-L Marvin 26.1 7 2026-09-22 +CPD0-1366 SMILE CC1=C(SCCO1)C([O-])=[NH+]c1ccccc1 C12H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1366 InChI InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14) C12H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1366 InChIKey GYSSRZJIHXQEHQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1367 SMILE CC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O C16H16O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1367 InChI InChI=1S/C16H16O2/c1-10(2)8-9-12-11(3)15(17)13-6-4-5-7-14(13)16(12)18/h4-8H,9H2,1-3H3 C16H16O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1367 InChIKey ABSPRNADVQNDOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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InChI=1S/C12H23N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2/p+1 C12H24N 1 Marvin 26.1 7 2026-09-22 +CPD0-1376 InChIKey XBPCUCUWBYBCDP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1377 SMILE [NH3+]C(CO)C([O-])=N C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1377 InChI InChI=1S/C3H8N2O2/c4-2(1-6)3(5)7/h2,6H,1,4H2,(H2,5,7) C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1377 InChIKey MGOGKPMIZGEGOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1378 SMILE [NH3+]C(CO)C([O-])=NO C3H8N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1378 InChI InChI=1S/C3H8N2O3/c4-2(1-6)3(7)5-8/h2,6,8H,1,4H2,(H,5,7) C3H8N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1378 InChIKey LELJBJGDDGUFRP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1379 SMILE COC(=O)C([NH3+])CO C4H10NO3 1 Marvin 26.1 7 2026-09-22 +CPD0-1379 InChI InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/p+1 C4H10NO3 1 Marvin 26.1 7 2026-09-22 +CPD0-1379 InChIKey ANSUDRATXSJBLY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1380 SMILE [O-]C(=O)C[NH2+]Cc1ccccc1 C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1380 InChI InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) C9H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1380 InChIKey KGSVNOLLROCJQM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1385 SMILE [O-][Cl+3]([O-])([O-])[O-] ClO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1385 InChI InChI=1S/ClO4/c2-1(3,4)5/q-1 HClO4 0 Marvin 26.1 7 2026-09-22 +CPD0-1385 InChIKey XBGLOGRBHFDNJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1386 SMILE [NH3+][C@@H](CC([O-])=NS)C([O-])=O C4H7N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1386 InChI InChI=1S/C4H8N2O3S/c5-2(4(8)9)1-3(7)6-10/h2,10H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H7N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1386 InChIKey XIQSDJATPSOWKM-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +CPD0-1388 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1F)N1C=CC(=N)N=C1[O-] C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1388 InChI InChI=1S/C9H15FN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10FN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1388 InChIKey YKEIUAOIVAXJRI-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +CPD0-1390 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1Cl)N1C=CC(=N)N=C1[O-] C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1390 InChI InChI=1S/C9H15ClN3O13P3/c10-6-7(14)4(24-8(6)13-2-1-5(11)12-9(13)15)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,14H,3H2,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10ClN3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1390 InChIKey ZKKUGXSIMCFICF-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +CPD0-1391 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1N=[N+]=[N-])N1C=CC(=N)N=C1[O-] C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1391 InChI InChI=1S/C9H15N6O13P3/c10-5-1-2-15(9(17)12-5)8-6(13-14-11)7(16)4(26-8)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,16H,3H2,(H,21,22)(H,23,24)(H2,10,12,17)(H2,18,19,20)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N6O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1391 InChIKey HWSNFUNJICGTGY-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +CPD0-1392 SMILE [NH3]~[Pt+2](~[NH3])([Cl])[Cl] H6Cl2N2Pt 2 Marvin 26.1 7 2026-09-22 +CPD0-1393 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1ON=[N+]=[N-])N1C=CC([O-])=NC1=O C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1393 InChI InChI=1S/C9H13N5O12P2/c10-12-13-25-7-6(16)4(3-23-28(21,22)26-27(18,19)20)24-8(7)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,16H,3H2,(H,21,22)(H,11,15,17)(H2,18,19,20)/p-4/t4-,6-,7?,8-/m1/s1 C9H9N5O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1393 InChIKey XGNQBLVRLRDTNR-WDGWZIQESA-J Marvin 26.1 7 2026-09-22 +CPD0-1394 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H](C1Cl)N1C=CC([O-])=NC1=O C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1394 InChI InChI=1S/C9H13ClN2O11P2/c10-6-7(14)4(3-21-25(19,20)23-24(16,17)18)22-8(6)12-2-1-5(13)11-9(12)15/h1-2,4,6-8,14H,3H2,(H,19,20)(H,11,13,15)(H2,16,17,18)/p-4/t4-,6?,7-,8-/m1/s1 C9H9ClN2O11P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1394 InChIKey WGHTVAKXVHPEEP-RNMRRNDGSA-J Marvin 26.1 7 2026-09-22 +CPD0-1395 SMILE [O-]ON=O NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1395 InChI InChI=1S/HNO3/c2-1-4-3/h3H/p-1 NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1395 InChIKey CMFNMSMUKZHDEY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1396 SMILE C[S+](C)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C12H19N5O3S 2 Marvin 26.1 7 2026-09-22 +CPD0-1396 InChI InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/p+1/t6-,8-,9-,12-/m1/s1 C12H19N5O3S 2 Marvin 26.1 7 2026-09-22 +CPD0-1396 InChIKey DVNIRPKXKMIDQU-WOUKDFQISA-O Marvin 26.1 7 2026-09-22 +CPD0-1397 SMILE CCC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C6H16N8 2 Marvin 26.1 7 2026-09-22 +CPD0-1397 InChI InChI=1S/C6H14N8/c1-2-4(12-14-6(9)10)3-11-13-5(7)8/h3H,2H2,1H3,(H4,7,8,13)(H4,9,10,14)/p+2 C6H16N8 2 Marvin 26.1 7 2026-09-22 +CPD0-1397 InChIKey DDNVYHHARMNUBE-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1398 SMILE CC(C=NNC(N)=[NH2+])=NNC(N)=[NH2+] C5H14N8 2 Marvin 26.1 7 2026-09-22 +CPD0-1398 InChI InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/p+2 C5H14N8 2 Marvin 26.1 7 2026-09-22 +CPD0-1398 InChIKey MXWHMTNPTTVWDM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1399 SMILE [BH3-]C#N CH3BN -1 Marvin 26.1 7 2026-09-22 +CPD0-1399 InChI InChI=1S/CH3BN/c2-1-3/h2H3/q-1 CH3BN -1 Marvin 26.1 7 2026-09-22 +CPD0-1399 InChIKey IUDSCMPRPHGDII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1400 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]1O C10H16N6O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1400 InChI InChI=1S/C10H14N6O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1,11H2,(H2,12,13,14)/p+2/t4-,6-,7-,10-/m1/s1 C10H16N6O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1400 InChIKey GVSGUDGNTHCZHI-KQYNXXCUSA-P Marvin 26.1 7 2026-09-22 +CPD0-1401 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CN=[N+](N)N)[C@@H](O)[C@H]1O C10H17N9O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1401 InChI InChI=1S/C10H16N9O3/c11-8-5-9(15-2-14-8)18(3-16-5)10-7(21)6(20)4(22-10)1-17-19(12)13/h2-4,6-7,10,20-21H,1H2,(H2,11,14,15)(H4,12,13,17)/q+1/p+1/t4-,6-,7-,10-/m1/s1 C10H17N9O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1401 InChIKey HFDJSLZFBJFTNG-KQYNXXCUSA-O Marvin 26.1 7 2026-09-22 +CPD0-1402 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](C[NH2+]CCC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1402 InChI InChI=1S/C13H21N7O3/c14-2-1-3-16-4-7-9(21)10(22)13(23-7)20-6-19-8-11(15)17-5-18-12(8)20/h5-7,9-10,13,16,21-22H,1-4,14H2,(H2,15,17,18)/p+2/t7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1402 InChIKey MSHFOWYMHIZSJV-QYVSTXNMSA-P Marvin 26.1 7 2026-09-22 +CPD0-1403 SMILE C[NH2+]CCC[NH2+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C14H25N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1403 InChI InChI=1S/C14H23N7O3/c1-16-3-2-4-17-5-8-10(22)11(23)14(24-8)21-7-20-9-12(15)18-6-19-13(9)21/h6-8,10-11,14,16-17,22-23H,2-5H2,1H3,(H2,15,18,19)/p+2/t8-,10-,11-,14-/m1/s1 C14H25N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1403 InChIKey FRPWQMPGADKOIA-IDTAVKCVSA-P Marvin 26.1 7 2026-09-22 +CPD0-1404 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CC[NH3+])[C@@H](O)[C@H]1O C13H23N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1404 InChI InChI=1S/C13H21N7O3/c14-2-1-6(15)3-7-9(21)10(22)13(23-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,14-15H2,(H2,16,17,18)/p+2/t6?,7-,9-,10-,13-/m1/s1 C13H23N7O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1404 InChIKey QVALTNMXXFDWHK-ZRURSIFKSA-P Marvin 26.1 7 2026-09-22 +CPD0-1405 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC(CCO)C([O-])=N)[C@@H](O)[C@H]1O C14H20N6O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1405 InChI InChI=1S/C14H20N6O5/c15-11-8-13(18-4-17-11)20(5-19-8)14-10(23)9(22)7(25-14)3-6(1-2-21)12(16)24/h4-7,9-10,14,21-23H,1-3H2,(H2,16,24)(H2,15,17,18)/t6?,7-,9-,10-,14-/m1/s1 C14H20N6O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1405 InChIKey HWPDSCXCCGYODM-JBJVTEQASA-N Marvin 26.1 7 2026-09-22 +CPD0-1406 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](CC([NH3+])CCC[NH3+])[C@@H](O)[C@H]1O C14H26N7O3 3 Marvin 26.1 7 2026-09-22 +CPD0-1406 InChI InChI=1S/C14H23N7O3/c15-3-1-2-7(16)4-8-10(22)11(23)14(24-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,1-4,15-16H2,(H2,17,18,19)/p+3/t7?,8-,10-,11-,14-/m1/s1 C14H26N7O3 3 Marvin 26.1 7 2026-09-22 +CPD0-1406 InChIKey IRPVYKULMDQOJU-HVMNINKTSA-Q Marvin 26.1 7 2026-09-22 +CPD0-1407 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(C(=O)c3ccncc3)C(=C2)C([O-])=N)[C@@H](O)[C@H]1OP([O-])([O-])=O C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1407 InChI InChI=1S/C27H33N8O18P3/c28-23-17-25(32-10-31-23)35(11-33-17)27-22(52-54(41,42)43)20(38)16(51-27)9-49-56(46,47)53-55(44,45)48-8-15-19(37)21(39)26(50-15)34-6-3-13(14(7-34)24(29)40)18(36)12-1-4-30-5-2-12/h1-7,10-11,13,15-16,19-22,26-27,37-39H,8-9H2,(H2,29,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t13?,15-,16-,19-,20-,21-,22-,26-,27-/m1/s1 C27H29N8O18P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1407 InChIKey FPZCWRGJBUDVSB-HZLQZMKMSA-J Marvin 26.1 7 2026-09-22 +CPD0-1408 SMILE Cc1cnc(C)c(O)c1C=O C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1408 InChI InChI=1S/C8H9NO2/c1-5-3-9-6(2)8(11)7(5)4-10/h3-4,11H,1-2H3 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1408 InChIKey SOYIPVHKLPDELX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1410 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1OP([O-])(=O)OP(O)([O-])=O C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +CPD0-1410 InChI InChI=1S/C10H18N5O19P5/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(31-38(25,26)32-35(17,18)19)6(16)4(30-10)1-29-37(23,24)34-39(27,28)33-36(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H,25,26)(H,27,28)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/p-5/t4-,6-,7-,10-/m1/s1 C10H13N5O19P5 -5 Marvin 26.1 7 2026-09-22 +CPD0-1410 InChIKey BFGUPYYILAUGHN-KQYNXXCUSA-I Marvin 26.1 7 2026-09-22 +CPD0-1413 SMILE Oc1ccc2C[C@@H]3C4CCCC[C@]4(CC[NH+]3CC=C)c2c1 C19H26NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1413 InChI InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/p+1/t16?,18-,19-/m1/s1 C19H26NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1413 InChIKey OZYUPQUCAUTOBP-VOBHOPKGSA-O Marvin 26.1 7 2026-09-22 +CPD0-1414 SMILE C[NH+](C)[C@H]1[C@@H]2C[C@H]3C(=C([O-])[C@]2(O)C(=O)C(C(O)=[NH2+])=C1[O-])C(=O)c1c(O)cccc1[C@@]3(C)O C22H24N2O8 0 Marvin 26.1 7 2026-09-22 +CPD0-1414 InChI InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 C22H24N2O8 0 Marvin 26.1 7 2026-09-22 +CPD0-1414 InChIKey OFVLGDICTFRJMM-WESIUVDSSA-N Marvin 26.1 7 2026-09-22 +CPD0-1415 SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1415 InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(3(27-9)1-26-30(18,19)20)28-32(24,25)29-31(21,22)23/h2-3,5-6,9,16H,1H2,(H7-,11,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H11N5O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1415 InChIKey UIYMHAGRWZNKIE-UUOKFMHZSA-J Marvin 26.1 7 2026-09-22 +CPD0-1421 SMILE [K+].OP([O-])([O-])=O HKO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1421 InChI InChI=1S/K.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-2 HKO4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1421 InChIKey GNSKLFRGEWLPPA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1422 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC C35H67O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1422 InChI InChI=1S/C35H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(36)41-31-33(32-42-44(38,39)40)43-35(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,38,39,40)/p-2/t33-/m1/s1 C35H67O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1422 InChIKey PORPENFLTBBHSG-MGBGTMOVSA-L Marvin 26.1 7 2026-09-22 +CPD0-1423 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC C39H75O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1423 InChI InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1 C39H75O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1423 InChIKey YFWHNAWEOZTIPI-DIPNUNPCSA-L Marvin 26.1 7 2026-09-22 +CPD0-1424 SMILE CCCCCCCCC\C=C\CCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCC\C=C\CCCCCCCCC C39H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1424 InChI InChI=1S/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22,37H,3-18,23-36H2,1-2H3,(H2,42,43,44)/p-2/b21-19+,22-20+/t37-/m1/s1 C39H71O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1424 InChIKey NKGVZHFDOQKUSP-YAHHAKGKSA-L Marvin 26.1 7 2026-09-22 +CPD0-1425 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC C31H59O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1425 InChI InChI=1S/C31H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(32)37-27-29(28-38-40(34,35)36)39-31(33)26-24-22-20-18-16-14-12-10-8-6-4-2/h29H,3-28H2,1-2H3,(H2,34,35,36)/p-2/t29-/m1/s1 C31H59O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1425 InChIKey OZSITQMWYBNPMW-GDLZYMKVSA-L Marvin 26.1 7 2026-09-22 +CPD0-1426 SMILE CC1=NC=C(C[n+]2cccc(CCOP([O-])([O-])=O)c2C)C(=[NH2+])[N-]1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1426 InChI InChI=1S/C14H19N4O4P/c1-10-12(5-7-22-23(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H3-,15,16,17,19,20,21)/p-1 C14H18N4O4P -1 Marvin 26.1 7 2026-09-22 +CPD0-1426 InChIKey NEWJDFMMVWTGEX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1427 SMILE [NH3+]C(C(O)COP([O-])([O-])=O)C([O-])=O C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +CPD0-1427 InChI InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/p-2 C4H8NO7P -2 Marvin 26.1 7 2026-09-22 +CPD0-1427 InChIKey FKHAKIJOKDGEII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1428 SMILE [NH3+][C@H](CO)Cc1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1428 InChI InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/p+1/t9-/m0/s1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1428 InChIKey STVVMTBJNDTZBF-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +CPD0-1430 SMILE NC(=[NH2+])Cc1ccccc1 C8H11N2 1 Marvin 26.1 7 2026-09-22 +CPD0-1430 InChI InChI=1S/C8H10N2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,9,10)/p+1 C8H11N2 1 Marvin 26.1 7 2026-09-22 +CPD0-1430 InChIKey JTNCEQNHURODLX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1431 SMILE NC(=[NH2+])NCc1ccccc1 C8H12N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1431 InChI InChI=1S/C8H11N3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,9,10,11)/p+1 C8H12N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1431 InChIKey ABSNGNUGFQIDDO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1432 SMILE [NH2+]=C(NCc1ccccc1)c1ccccc1 C14H15N2 1 Marvin 26.1 7 2026-09-22 +CPD0-1432 InChI InChI=1S/C14H14N2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16)/p+1 C14H15N2 1 Marvin 26.1 7 2026-09-22 +CPD0-1432 InChIKey QZARWWZWTPDHPY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1433 SMILE [O-]C(=[NH2+])NS(=O)(=O)N(c1nccs1)c1ccccc1 C10H10N4O3S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1433 InChI InChI=1S/C10H10N4O3S2/c11-9(15)13-19(16,17)14(10-12-6-7-18-10)8-4-2-1-3-5-8/h1-7H,(H3,11,13,15) C10H10N4O3S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1433 InChIKey DPOBGYSDRWVKOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1436 SMILE CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C([O-])=O C26H33O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1436 InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 C26H33O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1436 InChIKey NGGMYCMLYOUNGM-CSDLUJIJSA-M Marvin 26.1 7 2026-09-22 +CPD0-1437 SMILE O.O.[U++] H4O2U 2 Marvin 26.1 7 2026-09-22 +CPD0-1437 InChI InChI=1S/2H2O.U/h2*1H2;/q;;+2 H4O2U 2 Marvin 26.1 7 2026-09-22 +CPD0-1437 InChIKey YYWDJZYYQUDQSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1438 SMILE [O-]P([O-])(=O)NP([O-])(=O)NP([O-])([O-])=O H2N2O8P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1438 InChI InChI=1S/H7N2O8P3/c3-11(4,1-12(5,6)7)2-13(8,9)10/h(H7,1,2,3,4,5,6,7,8,9,10)/p-5 H2N2O8P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-1438 InChIKey JCALBVZBIRXHMQ-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD0-1440 SMILE [NH3+]C1(CCCC(C1)C([O-])=O)C([O-])=O C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1440 InChI InChI=1S/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1 C8H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1440 InChIKey FOJYRYZUTAPBAJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1442 SMILE COC(=O)[C@H](CCCC[NH3+])N=C(C)[O-] C9H18N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1442 InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1 C9H18N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1442 InChIKey HHOLXTXLQMKUGJ-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD0-1445 SMILE C[C@H]([NH3+])C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1445 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5-/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1445 InChIKey VYZAGTDAHUIRQA-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +CPD0-1449 SMILE CC(C)(OO)c1ccccc1 C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1449 InChI InChI=1S/C9H12O2/c1-9(2,11-10)8-6-4-3-5-7-8/h3-7,10H,1-2H3 C9H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1449 InChIKey YQHLDYVWEZKEOX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1454 SMILE [NH3+][C@@H](CN=C([O-])CP(O)([O-])=O)C([O-])=O C5H9N2O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-1454 InChI InChI=1S/C5H11N2O6P/c6-3(5(9)10)1-7-4(8)2-14(11,12)13/h3H,1-2,6H2,(H,7,8)(H,9,10)(H2,11,12,13)/p-2/t3-/m0/s1 C5H9N2O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-1454 InChIKey APNRRABVQKGHJL-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +CPD0-1455 SMILE CCCCCCSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C16H26N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD0-1455 InChI InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-3/t11-,12-/m0/s1 C16H26N3O6S -3 Marvin 26.1 7 2026-09-22 +CPD0-1455 InChIKey HXJDWCWJDCOHDG-RYUDHWBXSA-K Marvin 26.1 7 2026-09-22 +CPD0-1456 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-1456 InChI InChI=1S/C23H36N4O20P2/c1-8(21(35)36)24-19(34)9(2)43-18-14(25-10(3)29)22(45-11(6-28)16(18)32)46-49(40,41)47-48(38,39)42-7-12-15(31)17(33)20(44-12)27-5-4-13(30)26-23(27)37/h4-5,8-9,11-12,14-18,20,22,28,31-33H,6-7H2,1-3H3,(H,24,34)(H,25,29)(H,35,36)(H,38,39)(H,40,41)(H,26,30,37)/p-6/t8-,9+,11+,12+,14+,15+,16+,17+,18+,20+,22+/m0/s1 C23H30N4O20P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-1456 InChIKey NTMMCWJNQNKACG-KBKUWGQMSA-H Marvin 26.1 7 2026-09-22 +CPD0-1457 SMILE OCCOP([O-])([O-])=O C2H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD0-1457 InChI InChI=1S/C2H7O5P/c3-1-2-7-8(4,5)6/h3H,1-2H2,(H2,4,5,6)/p-2 C2H5O5P -2 Marvin 26.1 7 2026-09-22 +CPD0-1457 InChIKey PCIBVZXUNDZWRL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1458 SMILE OCCCOP([O-])([O-])=O C3H7O5P -2 Marvin 26.1 7 2026-09-22 +CPD0-1458 InChI InChI=1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/p-2 C3H7O5P -2 Marvin 26.1 7 2026-09-22 +CPD0-1458 InChIKey HYCSHFLKPSMPGO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1459 SMILE OCC(O)CCP(O)([O-])=O C4H10O5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1459 InChI InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 C4H10O5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1459 InChIKey ZUCRMPBYWBAFDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1461 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COC(=O)c2ccc(cc2)S(F)(=O)=O)[C@@H](O)[C@H]1O C17H17FN5O7S 1 Marvin 26.1 7 2026-09-22 +CPD0-1461 InChI InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-8(2-4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/p+1/t10-,12-,13-,16-/m1/s1 C17H17FN5O7S 1 Marvin 26.1 7 2026-09-22 +CPD0-1461 InChIKey AQZGKOBMIMVGMG-XNIJJKJLSA-O Marvin 26.1 7 2026-09-22 +CPD0-1464 SMILE COC1=C(OC)C(=O)C(C)=CC1=O C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1464 InChI InChI=1S/C9H10O4/c1-5-4-6(10)8(12-2)9(13-3)7(5)11/h4H,1-3H3 C9H10O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1464 InChIKey UIXPTCZPFCVOQF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1465 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCOP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1465 InChI InChI=1S/C11H18N5O14P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(29-11)1-26-32(22,23)30-33(24,25)28-4-27-31(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H,24,25)(H2,12,13,14)(H2,19,20,21)/p-3/t5-,7-,8-,11-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1465 InChIKey VEALUEQCXCEZHU-IOSLPCCCSA-K Marvin 26.1 7 2026-09-22 +CPD0-1467 SMILE [NH3+]C1CC(=CC=C1)C([O-])=O C7H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1467 InChI InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10) C7H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1467 InChIKey KFNRJXCQEJIBER-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1468 SMILE OC1CC(OC1COP([O-])([O-])=O)n1cnc2c(O)nc(O)nc12 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1468 InChI InChI=1S/C10H13N4O8P/c15-4-1-6(22-5(4)2-21-23(18,19)20)14-3-11-7-8(14)12-10(17)13-9(7)16/h3-6,15H,1-2H2,(H2,18,19,20)(H2,12,13,16,17)/p-2 C10H11N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1468 InChIKey RTWWRSBEQVIVBY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1470 SMILE NC(N)=[NH2+] CH6N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1470 InChI InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 CH6N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1470 InChIKey ZRALSGWEFCBTJO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1471 SMILE [O-]C1=NC(=[NH2+])Nc2ncc(C=O)nc12 C7H5N5O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1471 InChI InChI=1S/C7H5N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1-2H,(H3,8,9,11,12,14) C7H5N5O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1471 InChIKey LLJAQDVNMGLRBD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1472 SMILE OC1=NC(=[NH2+])NC2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=N)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C24H29N9O8 -2 Marvin 26.1 7 2026-09-22 +CPD0-1472 InChI InChI=1S/C24H31N9O8/c25-16(34)7-5-14(21(38)31-15(23(40)41)6-8-17(35)36)30-20(37)11-1-3-12(4-2-11)27-9-13-10-28-19-18(29-13)22(39)33-24(26)32-19/h1-4,13-15,27,29H,5-10H2,(H2,25,34)(H,30,37)(H,31,38)(H,35,36)(H,40,41)(H4,26,28,32,33,39)/p-2/t13-,14-,15-/m0/s1 C24H29N9O8 -2 Marvin 26.1 7 2026-09-22 +CPD0-1472 InChIKey QYAKHYSHSGPDEY-KKUMJFAQSA-L Marvin 26.1 7 2026-09-22 +CPD0-1473 SMILE [O-]C(=O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](NC(=O)c1ccc(NCc2cnc3NC(=[NH2+])N=C([O-])c3n2)cc1)C([O-])=O)C([O-])=O)C([O-])=O C29H27N9O12 -6 Marvin 26.1 7 2026-09-22 +CPD0-1473 InChI InChI=1S/C29H33N9O12/c30-29-37-23-22(25(44)38-29)33-15(12-32-23)11-31-14-3-1-13(2-4-14)24(43)36-18(28(49)50)6-9-20(40)34-16(26(45)46)5-8-19(39)35-17(27(47)48)7-10-21(41)42/h1-4,12,16-18,31H,5-11H2,(H,34,40)(H,35,39)(H,36,43)(H,41,42)(H,45,46)(H,47,48)(H,49,50)(H3,30,32,37,38,44)/p-6/t16-,17-,18-/m0/s1 C29H27N9O12 -6 Marvin 26.1 7 2026-09-22 +CPD0-1473 InChIKey WOLQREOUPKZMEX-BZSNNMDCSA-H Marvin 26.1 7 2026-09-22 +CPD0-1474 SMILE CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC([O-])=O)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C25H29N8O9 -3 Marvin 26.1 7 2026-09-22 +CPD0-1474 InChI InChI=1S/C25H32N8O9/c1-33-14(11-28-20-19(33)23(40)32-25(26)31-20)10-27-13-4-2-12(3-5-13)21(38)29-15(6-8-17(34)35)22(39)30-16(24(41)42)7-9-18(36)37/h2-5,14-16H,6-11H2,1H3,(H10,26,27,28,29,30,31,32,34,35,36,37,38,39,40,41,42)/p-3/t14-,15-,16-/m0/s1 C25H29N8O9 -3 Marvin 26.1 7 2026-09-22 +CPD0-1474 InChIKey QFYRYODIRCNZAW-JYJNAYRXSA-K Marvin 26.1 7 2026-09-22 +CPD0-1475 SMILE CC(N)(Cl)C([O-])=O C3H5ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1475 InChI InChI=1S/C3H6ClNO2/c1-3(4,5)2(6)7/h5H2,1H3,(H,6,7)/p-1/t3-/m0/s1 C3H5ClNO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1475 InChIKey YIQPUJZXAGQSKG-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CPD0-1476 SMILE OC(O)C(Cl)(Cl)Cl C2H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1476 InChI InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H C2H3Cl3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1476 InChIKey RNFNDJAIBTYOQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1477 SMILE COc1cc(ccc1N)-c1ccc(N)c(OC)c1 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1477 InChI InChI=1S/C14H16N2O2/c1-17-13-7-9(3-5-11(13)15)10-4-6-12(16)14(8-10)18-2/h3-8H,15-16H2,1-2H3 C14H16N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1477 InChIKey JRBJSXQPQWSCCF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1480 SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=NO C11H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1480 InChI InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1 C11H13N3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1480 InChIKey LBMAEBPZXXNKMZ-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +CPD0-1481 SMILE C[C@@H](CC[C@@H]1C=C[C@H](C)C=C1)C([O-])=O C12H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1481 InChI InChI=1S/C12H18O2/c1-9-3-6-11(7-4-9)8-5-10(2)12(13)14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,13,14)/p-1/t9-,10-,11+/m0/s1 C12H17O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1481 InChIKey YOFBYQCJXFYVCS-GARJFASQSA-M Marvin 26.1 7 2026-09-22 +CPD0-1482 SMILE CC[S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C16H26N6O5S 2 Marvin 26.1 7 2026-09-22 +CPD0-1482 InChI InChI=1S/C16H24N6O5S/c1-2-28(4-3-8(17)16(25)26)5-9-11(23)12(24)15(27-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,23-24H,2-5,17H2,1H3,(H2-,18,19,20,25,26)/p+2/t8-,9+,11+,12+,15+,28?/m0/s1 C16H26N6O5S 2 Marvin 26.1 7 2026-09-22 +CPD0-1482 InChIKey UBQZUBPODLPCFG-PIBDHAAFSA-P Marvin 26.1 7 2026-09-22 +CPD0-1483 SMILE CC(=O)C(=N)CCCCCC([O-])=O C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1483 InChI InChI=1S/C9H15NO3/c1-7(11)8(10)5-3-2-4-6-9(12)13/h10H,2-6H2,1H3,(H,12,13)/p-1 C9H14NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1483 InChIKey SPEOMSNDOPIARV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1484 SMILE C[S+](CCC(O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H22N5O6S 1 Marvin 26.1 7 2026-09-22 +CPD0-1484 InChI InChI=1S/C15H21N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-8,10-11,14,21-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1 C15H22N5O6S 1 Marvin 26.1 7 2026-09-22 +CPD0-1484 InChIKey GELKSNHUZCIFIM-YDBXVIPQSA-O Marvin 26.1 7 2026-09-22 +CPD0-1485 SMILE CC(=O)C(=O)CCCCCC([O-])=O C9H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1485 InChI InChI=1S/C9H14O4/c1-7(10)8(11)5-3-2-4-6-9(12)13/h2-6H2,1H3,(H,12,13)/p-1 C9H13O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1485 InChIKey LUCODFUPVSYZRC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1486 SMILE OC(CNc1ccccc1C([O-])=O)C(O)C(O)COP([O-])([O-])=O C12H15NO9P -3 Marvin 26.1 7 2026-09-22 +CPD0-1486 InChI InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/p-3 C12H15NO9P -3 Marvin 26.1 7 2026-09-22 +CPD0-1486 InChIKey AULMJMUNCOBRHC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1487 SMILE Nc1ccc(F)cc1C([O-])=O C7H5FNO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1487 InChI InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)/p-1 C7H5FNO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1487 InChIKey FPQMGQZTBWIHDN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1488 SMILE Cc1ccc(N)c(c1)C([O-])=O C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1488 InChI InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1488 InChIKey NBUUUJWWOARGNW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1489 SMILE Cc1ccc(C([O-])=O)c(N)c1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1489 InChI InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1489 InChIKey RPGKFFKUTVJVPY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1490 SMILE Cc1cccc(C([O-])=O)c1N C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1490 InChI InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)/p-1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1490 InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1491 SMILE [NH2+]=C1NNC=N1 C2H5N4 1 Marvin 26.1 7 2026-09-22 +CPD0-1491 InChI InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)/p+1 C2H5N4 1 Marvin 26.1 7 2026-09-22 +CPD0-1491 InChIKey KLSJWNVTNUYHDU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1492 SMILE NC(=O)c1ncn(n1)C1OC(COP([O-])([O-])=O)C(O)C1O C8H11N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1492 InChI InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/p-2 C8H11N4O8P -2 Marvin 26.1 7 2026-09-22 +CPD0-1492 InChIKey SDWIOXKHTFOULX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1493 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=[NH+]C2=C([O-])NC(=[NH2+])C=C12 C11H14N4O8P -1 Marvin 26.1 7 2026-09-22 +CPD0-1493 InChI InChI=1S/C11H15N4O8P/c12-6-1-4-7(10(18)14-6)13-3-15(4)11-9(17)8(16)5(23-11)2-22-24(19,20)21/h1,3,5,8-9,11,16-17H,2H2,(H3,12,14,18)(H2,19,20,21)/p-1/t5-,8-,9-,11-/m1/s1 C11H14N4O8P -1 Marvin 26.1 7 2026-09-22 +CPD0-1493 InChIKey SMOXFGDCBYPWTB-MGUDNFKCSA-M Marvin 26.1 7 2026-09-22 +CPD0-1496 SMILE O=[As][O-]~[Na+] AsNaO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1498 SMILE NNC(CCCC([NH3+])C([O-])=O)C([O-])=O C7H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1498 InChI InChI=1S/C7H15N3O4/c8-4(6(11)12)2-1-3-5(10-9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/p-1 C7H14N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1498 InChIKey JYSXYTKSKLJMIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1499 SMILE [NH3+]C(CCCC(NO)C([O-])=O)C([O-])=O C7H13N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1499 InChI InChI=1S/C7H14N2O5/c8-4(6(10)11)2-1-3-5(9-14)7(12)13/h4-5,9,14H,1-3,8H2,(H,10,11)(H,12,13)/p-1 C7H13N2O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1499 InChIKey YCDSWADGJKMVHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1500 SMILE [NH3+]C(CC(=C)CC([NH3+])C([O-])=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1500 InChI InChI=1S/C8H14N2O4/c1-4(2-5(9)7(11)12)3-6(10)8(13)14/h5-6H,1-3,9-10H2,(H,11,12)(H,13,14) C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1500 InChIKey XHOSYVGVHNEHGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1501 SMILE [NH3+][C@@H](CC[C@@H](F)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1501 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1501 InChIKey ZQKLVBKCIIPVLC-MROZADKFSA-N Marvin 26.1 7 2026-09-22 +CPD0-1502 SMILE [NH3+][C@@H](CC[C@@H](Cl)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13ClN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1502 InChI InChI=1S/C7H13ClN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5-/m1/s1 C7H13ClN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1502 InChIKey UZCHFKQDEKHHGI-MROZADKFSA-N Marvin 26.1 7 2026-09-22 +CPD0-1506 SMILE OC(O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C([O-])=O C7H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD0-1506 InChI InChI=1S/C7H12O8/c8-2(1-3(9)6(12)13)4(10)5(11)7(14)15/h2,4-5,7-8,10-11,14-15H,1H2,(H,12,13)/p-1/t2-,4-,5+/m1/s1 C7H11O8 -1 Marvin 26.1 7 2026-09-22 +CPD0-1506 InChIKey USHNLTGMTNFRGE-GMSGWIQWSA-M Marvin 26.1 7 2026-09-22 +CPD0-1507 SMILE COCC([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD0-1507 InChI InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7) C4H9NO3 0 Marvin 26.1 7 2026-09-22 +CPD0-1507 InChIKey KNTFCRCCPLEUQZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1508 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=C(I)C([O-])=NC1=O C9H9IN2O8P -3 Marvin 26.1 7 2026-09-22 +CPD0-1508 InChI InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/p-3/t5-,6+,7+/m0/s1 C9H9IN2O8P -3 Marvin 26.1 7 2026-09-22 +CPD0-1508 InChIKey WXFYBFRZROJDLL-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +CPD0-1512 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1=O C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1512 InChI InChI=1S/C8H13NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-7,10,12-13H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-/m1/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1512 InChIKey NELQYZRSPDCGRQ-DBRKOABJSA-M Marvin 26.1 7 2026-09-22 +CPD0-1520 SMILE C[C@@H](O[C@@H]1[C@@H]([NH3+])C(O)O[C@H](CO)[C@H]1O)C([O-])=O C9H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD0-1520 InChI InChI=1S/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9?/m1/s1 C9H17NO7 0 Marvin 26.1 7 2026-09-22 +CPD0-1520 InChIKey MSFSPUZXLOGKHJ-PGYHGBPZSA-N Marvin 26.1 7 2026-09-22 +CPD0-1524 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)CC1)C([O-])=O C9H10O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1524 InChI InChI=1S/C9H12O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1-5H2,(H,11,12)(H,13,14)/p-2 C9H10O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1524 InChIKey HAMRDPXCYXXHDV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1525 SMILE [O-]C(=O)C(=O)CC1(CCS(=O)C=C1)C([O-])=O C9H8O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1525 InChI InChI=1S/C9H10O6S/c10-6(7(11)12)5-9(8(13)14)1-3-16(15)4-2-9/h1,3H,2,4-5H2,(H,11,12)(H,13,14)/p-2 C9H8O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1525 InChIKey CASDQHBWCWAVHW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1530 SMILE [NH3+][C@@H](CC[C@@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1530 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1530 InChIKey ZQKLVBKCIIPVLC-WISUUJSJSA-N Marvin 26.1 7 2026-09-22 +CPD0-1532 SMILE [NH3+][C@@H](CC[C@H](F)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1532 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1532 InChIKey ZQKLVBKCIIPVLC-VAYJURFESA-N Marvin 26.1 7 2026-09-22 +CPD0-1533 SMILE [NH3+][C@@H](CC[C@H](F)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1533 InChI InChI=1S/C7H13FN2O4/c8-3(5(10)7(13)14)1-2-4(9)6(11)12/h3-5H,1-2,9-10H2,(H,11,12)(H,13,14)/t3-,4-,5-/m0/s1 C7H13FN2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1533 InChIKey ZQKLVBKCIIPVLC-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 +CPD0-1535 SMILE [NH3+][C@@H](CCC(O)[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1535 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4?,5-/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1535 InChIKey JHMRHRMTDUWTBU-DSDZBIDZSA-N Marvin 26.1 7 2026-09-22 +CPD0-1536 SMILE [NH3+][C@@H](CC[C@H](O)[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1536 InChI InChI=1S/C7H14N2O5/c8-3(6(11)12)1-2-4(10)5(9)7(13)14/h3-5,10H,1-2,8-9H2,(H,11,12)(H,13,14)/t3-,4-,5+/m0/s1 C7H14N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1536 InChIKey JHMRHRMTDUWTBU-VAYJURFESA-N Marvin 26.1 7 2026-09-22 +CPD0-1537 SMILE [NH3+][C@@H](CCC[C@]1(C[NH2+]1)C([O-])=O)C([O-])=O C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1537 InChI InChI=1S/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/t5-,8-/m0/s1 C8H14N2O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1537 InChIKey PZLRXNWCQLUSBF-XNCJUZBTSA-N Marvin 26.1 7 2026-09-22 +CPD0-1540 SMILE NS(=O)(=O)CC([NH3+])C([O-])=O C3H8N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1540 InChI InChI=1S/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9) C3H8N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1540 InChIKey WDOCIKSRUBWQFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1541 SMILE [NH3+]C(CC(=O)C=[N+]=N)C([O-])=O C5H8N3O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1541 InChI InChI=1S/C5H7N3O3/c6-4(5(10)11)1-3(9)2-8-7/h2,4,7H,1,6H2/p+1 C5H8N3O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1541 InChIKey DJBUTWZIMBKSOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1544 SMILE Cc1cccc2c(C[C@H]([NH3+])C([O-])=O)c[nH]c12 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1544 InChI InChI=1S/C12H14N2O2/c1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1544 InChIKey KBOZNJNHBBROHM-JTQLQIEISA-N Marvin 26.1 7 2026-09-22 +CPD0-1545 SMILE CC(O)C1C2SC(C[NH3+])=C(N2C1=O)C([O-])=O C9H12N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1545 InChI InChI=1S/C9H12N2O4S/c1-3(12)5-7(13)11-6(9(14)15)4(2-10)16-8(5)11/h3,5,8,12H,2,10H2,1H3,(H,14,15) C9H12N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1545 InChIKey RXCNILVLOHRALM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1546 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C([O-])CCc3ccc(O)c(I)c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O C25H23IN3O6S -3 Marvin 26.1 7 2026-09-22 +CPD0-1546 InChI InChI=1S/C25H26IN3O6S/c1-25(2)20(24(34)35)29-22(33)19(23(29)36-25)28-21(32)18(14-6-4-3-5-7-14)27-17(31)11-9-13-8-10-16(30)15(26)12-13/h3-8,10,12,18-20,23,30H,9,11H2,1-2H3,(H,27,31)(H,28,32)(H,34,35)/p-3/t18-,19-,20+,23-/m1/s1 C25H23IN3O6S -3 Marvin 26.1 7 2026-09-22 +CPD0-1546 InChIKey HCASKMUQEBNHRJ-ISHFTEKXSA-K Marvin 26.1 7 2026-09-22 +CPD0-1551 SMILE OCC(O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1551 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C3H6O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1551 InChIKey MNQZXJOMYWMBOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1552 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](OC(=O)c2ccc(cc2)C(=O)c2ccccc2)[C@H]1O C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1552 InChI InChI=1S/C24H24N5O15P3/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(31)20(16(41-23)10-40-46(36,37)44-47(38,39)43-45(33,34)35)42-24(32)15-8-6-14(7-9-15)18(30)13-4-2-1-3-5-13/h1-9,11-12,16,19-20,23,31H,10H2,(H,36,37)(H,38,39)(H2,25,26,27)(H2,33,34,35)/p-3/t16-,19-,20-,23-/m1/s1 C24H21N5O15P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-1552 InChIKey AWJJLYZBWRIBCZ-UGTJMOTHSA-K Marvin 26.1 7 2026-09-22 +CPD0-1554 SMILE CCCC=C(OP([O-])([O-])=O)C([O-])=O C6H8O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1554 InChI InChI=1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3 C6H8O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1554 InChIKey LBHRVXNJFHUZKK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1555 SMILE C\C=C(/OP([O-])([O-])=O)C([O-])=O C4H4O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1555 InChI InChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/p-3/b3-2- C4H4O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1555 InChIKey FGYIHYXZLMDROB-IHWYPQMZSA-K Marvin 26.1 7 2026-09-22 +CPD0-1557 SMILE [NH3+]C(CC1C=CCC=C1)C([O-])=O C9H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1557 InChI InChI=1S/C9H13NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h2-5,7-8H,1,6,10H2,(H,11,12) C9H13NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1557 InChIKey IZKPUUZAGQLNCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1558 SMILE [NH3+]C(Cc1cccs1)C([O-])=O C7H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1558 InChI InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) C7H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1558 InChIKey WTOFYLAWDLQMBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1561 SMILE [NH3+]C(C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD0-1561 InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +CPD0-1561 InChIKey ZKZBPNGNEQAJSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1562 SMILE [NH3+]C(C[Se][Se]CC([NH3+])C([O-])=O)C([O-])=O C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-22 +CPD0-1562 InChI InChI=1S/C6H12N2O4Se2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C6H12N2O4Se2 0 Marvin 26.1 7 2026-09-22 +CPD0-1562 InChIKey JULROCUWKLNBSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1563 SMILE [NH3+][C@H](CCSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1563 InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1563 InChIKey ILRYLPWNYFXEMH-RFZPGFLSSA-N Marvin 26.1 7 2026-09-22 +CPD0-1564 SMILE [NH3+][C@H](CSSC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1564 InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1564 InChIKey LEVWYRKDKASIDU-QWWZWVQMSA-N Marvin 26.1 7 2026-09-22 +CPD0-1565 SMILE [NH3+][C@H](CSCc1ccccc1)C([O-])=O C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1565 InChI InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 C10H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1565 InChIKey GHBAYRBVXCRIHT-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD0-1566 SMILE [NH3+][C@H](CSc1ccccc1)C([O-])=O C9H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1566 InChI InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 C9H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1566 InChIKey XYUBQWNJDIAEES-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1567 SMILE CCCCSC[C@@H]([NH3+])C([O-])=O C7H15NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1567 InChI InChI=1S/C7H15NO2S/c1-2-3-4-11-5-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)/t6-/m1/s1 C7H15NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1567 InChIKey FFGXHYXBEDRCNM-ZCFIWIBFSA-N Marvin 26.1 7 2026-09-22 +CPD0-1568 SMILE CCCSC[C@@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1568 InChI InChI=1S/C6H13NO2S/c1-2-3-10-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1568 InChIKey WAAGBMYUYFBZIW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD0-1570 SMILE CSC[C@@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1570 InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1570 InChIKey IDIDJDIHTAOVLG-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +CPD0-1571 SMILE [O-]C(=O)C1CSCN1 C4H6NO2S -1 Marvin 26.1 7 2026-09-22 +CPD0-1571 InChI InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1 C4H6NO2S -1 Marvin 26.1 7 2026-09-22 +CPD0-1571 InChIKey DZLNHFMRPBPULJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1572 SMILE [O-]C(=O)C1CCCO1 C5H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1572 InChI InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)/p-1 C5H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1572 InChIKey UJJLJRQIPMGXEZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1574 SMILE OC([NH2+][C@@H](CCC([O-])=O)C([O-])=O)c1ccc(cc1)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)C=O C22H22N5O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1574 InChI InChI=1S/C22H23N5O7/c23-22-25-16-6-1-12(9-15(16)20(32)26-22)10-27(11-28)14-4-2-13(3-5-14)19(31)24-17(21(33)34)7-8-18(29)30/h1-6,9,11,17,19,24,31H,7-8,10H2,(H5,23,25,26,29,30,32,33,34)/p-1/t17-,19?/m0/s1 C22H22N5O7 -1 Marvin 26.1 7 2026-09-22 +CPD0-1574 InChIKey QRMXUDWMTXXTDW-KKFHFHRHSA-M Marvin 26.1 7 2026-09-22 +CPD0-1575 SMILE OC1C(O)C(OC1OP([O-])([O-])=O)N=C([O-])CSCC(=O)N(Cc1ccc2[N-]C(=[NH2+])N=C(O)c2c1)c1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C29H28N6O15PS -5 Marvin 26.1 7 2026-09-22 +CPD0-1575 InChI InChI=1S/C29H33N6O15PS/c30-29-32-17-6-1-13(9-16(17)25(43)34-29)10-35(15-4-2-14(3-5-15)24(42)31-18(27(44)45)7-8-21(38)39)20(37)12-52-11-19(36)33-26-22(40)23(41)28(49-26)50-51(46,47)48/h1-6,9,18,22-23,26,28,40-41H,7-8,10-12H2,(H9,30,31,32,33,34,36,38,39,42,43,44,45,46,47,48)/p-5 C29H28N6O15PS -5 Marvin 26.1 7 2026-09-22 +CPD0-1575 InChIKey DQYGICPSAKSQBO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +CPD0-1576 SMILE OC1=NC(=[NH2+])[N-]c2ccc(CN(C(=O)CBr)c3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cc12 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1576 InChI InChI=1S/C23H22BrN5O7/c24-10-18(30)29(11-12-1-6-16-15(9-12)21(34)28-23(25)27-16)14-4-2-13(3-5-14)20(33)26-17(22(35)36)7-8-19(31)32/h1-6,9,17H,7-8,10-11H2,(H6,25,26,27,28,31,32,33,34,35,36)/p-2/t17-/m0/s1 C23H20BrN5O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1576 InChIKey JZKNAGDBABGPFX-KRWDZBQOSA-L Marvin 26.1 7 2026-09-22 +CPD0-1577 SMILE CC(C)(S)C([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1577 InChI InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8) C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1577 InChIKey VVNCNSJFMMFHPL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1578 SMILE CC([NH3+])C([O-])=N C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD0-1578 InChI InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6) C3H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD0-1578 InChIKey HQMLIDZJXVVKCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1581 SMILE COc1cc(CC2=CNC(=[NH2+])NC2=[NH2+])cc(OC)c1OC C14H20N4O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1581 InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)/p+2 C14H20N4O3 2 Marvin 26.1 7 2026-09-22 +CPD0-1581 InChIKey IEDVJHCEMCRBQM-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1583 SMILE CCC1=NC(=[NH2+])NC(N)=C1c1ccc(Cl)cc1 C12H14ClN4 1 Marvin 26.1 7 2026-09-22 +CPD0-1583 InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)/p+1 C12H14ClN4 1 Marvin 26.1 7 2026-09-22 +CPD0-1583 InChIKey WKSAUQYGYAYLPV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1584 SMILE CCC1=C(OCCCOc2ccccc2C2CCC(CC2)C(C)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C23H33N4O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1584 InChI InChI=1S/C23H31N4O3/c1-3-19-21(22(24)27-23(25)26-19)30-14-6-13-29-20-8-5-4-7-18(20)17-11-9-16(10-12-17)15(2)28/h4-5,7-8,16-17H,3,6,9-14H2,1-2H3,(H3-,24,25,26,27)/q-1/p+2 C23H33N4O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1584 InChIKey DESAGNDBMHYXNI-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1585 SMILE CCC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1585 InChI InChI=1S/C16H18F3N4O2/c1-2-11-13(14(20)23-15(21)22-11)25-9-5-8-24-12-7-4-3-6-10(12)16(17,18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H3-,20,21,22,23)/q-1/p+2 C16H20F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1585 InChIKey ISUUQQQLYZSJFX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1586 SMILE CC1=C(OCCCOc2cccc(c2)[N+]([O-])=O)C(=[NH2+])NC(=[NH2+])[N-]1 C14H18N5O4 1 Marvin 26.1 7 2026-09-22 +CPD0-1586 InChI InChI=1S/C14H16N5O4/c1-9-12(13(15)18-14(16)17-9)23-7-3-6-22-11-5-2-4-10(8-11)19(20)21/h2,4-5,8H,3,6-7H2,1H3,(H3-,15,16,17,18)/q-1/p+2 C14H18N5O4 1 Marvin 26.1 7 2026-09-22 +CPD0-1586 InChIKey IMHKFDRHDXIUCC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1587 SMILE CC1=C(OCCCOc2ccccc2C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1587 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-8-4-7-23-11-6-3-2-5-10(11)15(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1587 InChIKey YWDYSWKQVIMGNP-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1588 SMILE CC1=C(OCCCOc2cccc(c2)C(F)(F)F)C(=[NH2+])NC(=[NH2+])[N-]1 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1588 InChI InChI=1S/C15H16F3N4O2/c1-9-12(13(19)22-14(20)21-9)24-7-3-6-23-11-5-2-4-10(8-11)15(16,17)18/h2,4-5,8H,3,6-7H2,1H3,(H3-,19,20,21,22)/q-1/p+2 C15H18F3N4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1588 InChIKey KGTADABFXMOQPN-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1589 SMILE [Cl-]~[Ca+2]~[Cl-] CaCl2 0 Marvin 26.1 7 2026-09-22 +CPD0-1590 SMILE CCCCc1ccc(cc1)N1C(=[NH2+])NC(=[NH2+])NC1(C)C C15H25N5 2 Marvin 26.1 7 2026-09-22 +CPD0-1590 InChI InChI=1S/C15H23N5/c1-4-5-6-11-7-9-12(10-8-11)20-14(17)18-13(16)19-15(20,2)3/h7-10H,4-6H2,1-3H3,(H4,16,17,18,19)/p+2 C15H25N5 2 Marvin 26.1 7 2026-09-22 +CPD0-1590 InChIKey PCJOVXVEEYNISX-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1591 SMILE COc1ccc(CC2=CNC(=[NH2+])NC2=[NH2+])cc1OCc1ccccc1 C19H22N4O2 2 Marvin 26.1 7 2026-09-22 +CPD0-1591 InChI InChI=1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)/p+2 C19H22N4O2 2 Marvin 26.1 7 2026-09-22 +CPD0-1591 InChIKey XARRNBRDTOCYPU-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1592 SMILE [Cl-]~[Ba+2]~[Cl-] BaCl2 0 Marvin 26.1 7 2026-09-22 +CPD0-1594 SMILE CCC1=C(OCCCOc2ccc(cc2C(F)(F)F)S(N)(=O)=O)C(=[NH2+])NC(=[NH2+])[N-]1 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-22 +CPD0-1594 InChI InChI=1S/C16H19F3N5O4S/c1-2-11-13(14(20)24-15(21)23-11)28-7-3-6-27-12-5-4-9(29(22,25)26)8-10(12)16(17,18)19/h4-5,8H,2-3,6-7H2,1H3,(H5-,20,21,22,23,24,25,26)/q-1/p+2 C16H21F3N5O4S 1 Marvin 26.1 7 2026-09-22 +CPD0-1594 InChIKey MGLQKAAKFUZPSB-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1596 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C([O-])=O)C[NH2+]2 C15H16N6O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1596 InChI InChI=1S/C15H16N6O4/c16-15-19-12-11(13(23)20-15)18-9(5-17-12)6-21(7-22)10-3-1-8(2-4-10)14(24)25/h1-4,7,9,18H,5-6H2,(H5,16,17,19,20,23,24,25)/t9-/m1/s1 C15H16N6O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1596 InChIKey BEIOHVFQKLHQJZ-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +CPD0-1598 SMILE C\C=C\C=C\C(\O)=N\[C@@H](CC([O-])=N[C@@H](C(C)C)C(=O)[C-]1[C@H](C)C([O-])=NC1=O)c1ccccc1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD0-1598 InChI InChI=1S/C25H30N3O5/c1-5-6-8-13-19(29)26-18(17-11-9-7-10-12-17)14-20(30)27-22(15(2)3)23(31)21-16(4)24(32)28-25(21)33/h5-13,15-16,18,22H,14H2,1-4H3,(H,26,29)(H,27,30)(H,28,32,33)/q-1/p-2/b6-5+,13-8+/t16-,18-,22-/m0/s1 C25H28N3O5 -3 Marvin 26.1 7 2026-09-22 +CPD0-1598 InChIKey VUIVUAZKFICHKO-HYMRDQRJSA-L Marvin 26.1 7 2026-09-22 +CPD0-1601 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1N=CC([O-])=NC1=O C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1601 InChI InChI=1S/C8H13N3O12P2/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(22-7)2-21-25(19,20)23-24(16,17)18/h1,3,5-7,13-14H,2H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C8H9N3O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-1601 InChIKey KVJXZDYOBONHQV-SHUUEZRQSA-J Marvin 26.1 7 2026-09-22 +CPD0-1604 SMILE CCOC(=O)C(O)C#C C6H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1604 InChI InChI=1S/C6H8O3/c1-3-5(7)6(8)9-4-2/h1,5,7H,4H2,2H3 C6H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1604 InChIKey GDWLVFKOPXSIAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1605 SMILE Cc1ncc(CO)c(C)c1O C8H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1605 InChI InChI=1S/C8H11NO2/c1-5-7(4-10)3-9-6(2)8(5)11/h3,10-11H,4H2,1-2H3 C8H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1605 InChIKey KKOWAYISKWGDBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1606 SMILE C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O C31H47O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1606 InChI InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/p-1/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 C31H47O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1606 InChIKey IECPWNUMDGFDKC-MZJAQBGESA-M Marvin 26.1 7 2026-09-22 +CPD0-1607 SMILE CC(C)SC1OC(COC(C)=O)C(O)C(O)C1O C11H20O6S 0 Marvin 26.1 7 2026-09-22 +CPD0-1607 InChI InChI=1S/C11H20O6S/c1-5(2)18-11-10(15)9(14)8(13)7(17-11)4-16-6(3)12/h5,7-11,13-15H,4H2,1-3H3 C11H20O6S 0 Marvin 26.1 7 2026-09-22 +CPD0-1607 InChIKey FFDHEYRMBJMAPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1608 SMILE [Mn++].[O-]S([O-])(=O)=O MnO4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1608 InChI InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2 MnO4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1608 InChIKey SQQMAOCOWKFBNP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1609 SMILE [O-][n+]1cccc2ccc3cccnc3c12 C12H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD0-1609 InChI InChI=1S/C12H8N2O/c15-14-8-2-4-10-6-5-9-3-1-7-13-11(9)12(10)14/h1-8H C12H8N2O 0 Marvin 26.1 7 2026-09-22 +CPD0-1609 InChIKey OFEFUDKSXOZQFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1610 SMILE N#[CH]~[Na+] CHNNa 1 Marvin 26.1 7 2026-09-22 +CPD0-1612 SMILE O[C@@H](C[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O C6H8O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1612 InChI InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1 C6H8O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1612 InChIKey WZLURCXZSPTANB-YVZJFKFKSA-L Marvin 26.1 7 2026-09-22 +CPD0-1613 SMILE ON=C([O-])[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H7NO7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1613 InChI InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/p-2/t1-,2-,3+/m0/s1 C5H7NO7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1613 InChIKey DMGBHBFPSRKPBV-XZIMBLGRSA-L Marvin 26.1 7 2026-09-22 +CPD0-1614 SMILE CC([NH3+])(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1614 InChI InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1614 InChIKey CWAYDJFPMMUKOI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1615 SMILE [NH3+]C(CP(O)([O-])=O)C([O-])=O C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1615 InChI InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-1 C3H7NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-1615 InChIKey LBTABPSJONFLPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1616 SMILE [O-]C(=O)C1[NH2+]C1C([O-])=O C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1616 InChI InChI=1S/C4H5NO4/c6-3(7)1-2(5-1)4(8)9/h1-2,5H,(H,6,7)(H,8,9)/p-1 C4H4NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1616 InChIKey IFCCPDAHQDGHMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1617 SMILE OP([O-])(=O)CC([O-])=N[C@@H](CC([O-])=O)C([O-])=O C6H6NO8P -4 Marvin 26.1 7 2026-09-22 +CPD0-1617 InChI InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/p-4/t3-/m0/s1 C6H6NO8P -4 Marvin 26.1 7 2026-09-22 +CPD0-1617 InChIKey ZZKNRXZVGOYGJT-VKHMYHEASA-J Marvin 26.1 7 2026-09-22 +CPD0-1618 SMILE CC[C@H]1O[C@]2(C)C(OC(C)=O)[C@@]1(C)O[C@@H](\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@@H]2O C25H32O8 0 Marvin 26.1 7 2026-09-22 +CPD0-1618 InChI InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23?,24-,25-/m0/s1 C25H32O8 0 Marvin 26.1 7 2026-09-22 +CPD0-1618 InChIKey QXCOFYWOWZJFEA-UBIXZPEVSA-N Marvin 26.1 7 2026-09-22 +CPD0-1620 SMILE CCC(C)(N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])C(C)(C)N=C([O-])CN=C([O-])CCN=C([O-])[C@H](CC(C)C)N=C([O-])C(C)(C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])[C@@H]1CCCCN1C(C)=O)C([O-])=N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2 C82H128N18O16 -12 Marvin 26.1 7 2026-09-22 +CPD0-1620 InChI InChI=1S/C82H140N18O16/c1-23-82(22,73(114)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97)93-65(106)56(46-51(6)7)87-63(104)52(8)85-69(110)76(10,11)90-67(108)58-33-26-29-43-100(58)75(116)81(20,21)95-71(112)78(14,15)89-61(103)47-84-60(102)36-37-83-64(105)55(45-50(4)5)88-70(111)77(12,13)94-72(113)79(16,17)91-68(109)59-34-25-28-42-99(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-12/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1 C82H128N18O16 -12 Marvin 26.1 7 2026-09-22 +CPD0-1620 InChIKey HAOHIZZZBGXUNW-TYMATEDWSA-B Marvin 26.1 7 2026-09-22 +CPD0-1624 SMILE [F-].[F-].[F-].[F-].[Al+3] AlF4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1624 InChI InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 AlF4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1624 InChIKey UYOMQIYKOOHAMK-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +CPD0-1625 SMILE CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C C16H18N3S 1 Marvin 26.1 7 2026-09-22 +CPD0-1625 InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1 C16H18N3S 1 Marvin 26.1 7 2026-09-22 +CPD0-1625 InChIKey RBTBFTRPCNLSDE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1626 SMILE CC([O-])=[NH+]c1nnc(s1)S(N)(=O)=O C4H6N4O3S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1626 InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9) C4H6N4O3S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1626 InChIKey BZKPWHYZMXOIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1627 SMILE [NH3+][C@@H](CCC(=O)C=[N+]=N)C([O-])=O C6H10N3O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1627 InChI InChI=1S/C6H9N3O3/c7-5(6(11)12)2-1-4(10)3-9-8/h3,5,8H,1-2,7H2/p+1/t5-/m0/s1 C6H10N3O3 1 Marvin 26.1 7 2026-09-22 +CPD0-1627 InChIKey LHGVYNDAWRBWGL-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +CPD0-1629 SMILE C[C@H]1[C@H]2[C@@H](O[C@]11CC[C@@H](C)CO1)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]21C C56H92O29 0 Marvin 26.1 7 2026-09-22 +CPD0-1629 InChI InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 C56H92O29 0 Marvin 26.1 7 2026-09-22 +CPD0-1629 InChIKey UVYVLBIGDKGWPX-XJVHMSFUSA-N Marvin 26.1 7 2026-09-22 +CPD0-1630 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C15H18N5O14P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1631 SMILE Nc1[nH+]cnc2n(cnc12)C1O\C(=C\C([NH3+])CCC([NH3+])C([O-])=O)C(O)C1O C15H23N7O5 2 Marvin 26.1 7 2026-09-22 +CPD0-1631 InChI InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/p+2/b8-3+ C15H23N7O5 2 Marvin 26.1 7 2026-09-22 +CPD0-1631 InChIKey YNKCTZQHSHSLNN-FPYGCLRLSA-P Marvin 26.1 7 2026-09-22 +CPD0-1633 SMILE [O-]c1cccc2ccc[n+]([O-])c12 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1633 InChI InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H/p-1 C9H6NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1633 InChIKey FJKUOCCQEBLPNX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1634 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1634 InChI InChI=1S/C10H16N5O13P3.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);/q;+2/p-3/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O13P3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1634 InChIKey CYYJCOXYBYJLIK-MCDZGGTQSA-K Marvin 26.1 7 2026-09-22 +CPD0-1635 SMILE Nc1ncnc2c([nH]nc12)C1OC(COP([O-])([O-])=O)C(O)C1O C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-1635 InChI InChI=1S/C10H14N5O7P/c11-10-6-4(12-2-13-10)5(14-15-6)9-8(17)7(16)3(22-9)1-21-23(18,19)20/h2-3,7-9,16-17H,1H2,(H,14,15)(H2,11,12,13)(H2,18,19,20)/p-2 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-1635 InChIKey PBAHXXBYQACZMA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1636 SMILE NC(C([O-])=O)C(F)(F)F C3H3F3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1636 InChI InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/p-1 C3H3F3NO2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1636 InChIKey HMJQKIDUCWWIBW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1641 SMILE CCCC(N=C(C)O)C([O-])=O C7H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1641 InChI InChI=1S/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1 C7H12NO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-1641 InChIKey BSYFPUSAWVWWDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1642 SMILE [O-]C(=O)c1cc(SC#N)ccc1[N+]([O-])=O C8H3N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD0-1642 InChI InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)/p-1 C8H3N2O4S -1 Marvin 26.1 7 2026-09-22 +CPD0-1642 InChIKey NQUNIMFHIWQQGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1643 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD0-1643 InChI InChI=1S/C11H20NO11P/c1-4(10(16)17)21-9-7(12-5(2)14)11(23-24(18,19)20)22-6(3-13)8(9)15/h4,6-9,11,13,15H,3H2,1-2H3,(H,12,14)(H,16,17)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11-/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD0-1643 InChIKey DTSXRQWOCZUNPL-YVNCZSHWSA-J Marvin 26.1 7 2026-09-22 +CPD0-1646 SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-1646 InChI InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4+,5-,6-/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-1646 InChIKey YMJBYRVFGYXULK-VFUOTHLCSA-M Marvin 26.1 7 2026-09-22 +CPD0-1647 SMILE [NH3+]C[C@@H](O)[C@H]1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H15NO6 0 Marvin 26.1 7 2026-09-22 +CPD0-1647 InChI InChI=1S/C8H15NO6/c9-2-4(11)7-6(12)3(10)1-5(15-7)8(13)14/h3-7,10-12H,1-2,9H2,(H,13,14)/t3-,4-,5+,6-,7-/m1/s1 C8H15NO6 0 Marvin 26.1 7 2026-09-22 +CPD0-1647 InChIKey JOMLPRUJCYAJKS-XUUWZHRGSA-N Marvin 26.1 7 2026-09-22 +CPD0-1650 SMILE [NH3+]C(CP([O-])(=O)CP(O)([O-])=O)C([O-])=O C4H9NO7P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1650 InChI InChI=1S/C4H11NO7P2/c5-3(4(6)7)1-13(8,9)2-14(10,11)12/h3H,1-2,5H2,(H,6,7)(H,8,9)(H2,10,11,12)/p-2 C4H9NO7P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1650 InChIKey UXBKWDOSNBQQLQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1651 SMILE [Mg++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-22 +CPD0-1651 InChI InChI=1S/C10H15N5O10P2.Mg/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1 C10H13MgN5O10P2 0 Marvin 26.1 7 2026-09-22 +CPD0-1651 InChIKey SVSKFMJQWMZCRD-MCDZGGTQSA-L Marvin 26.1 7 2026-09-22 +CPD0-1652 SMILE Cc1cn[nH]c1 C4H6N2 0 Marvin 26.1 7 2026-09-22 +CPD0-1652 InChI InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6) C4H6N2 0 Marvin 26.1 7 2026-09-22 +CPD0-1652 InChIKey RIKMMFOAQPJVMX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1653 SMILE Cn1cnc2c(nnc2c1N)[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O C11H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1653 InChI InChI=1S/C11H15N5O4/c1-16-3-13-5-6(14-15-7(5)11(16)12)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2,12H2,1H3/t4-,8-,9-,10+/m0/s1 C11H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1653 InChIKey MZVZLZFBHQNYSK-FUNCZZAOSA-N Marvin 26.1 7 2026-09-22 +CPD0-1655 SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=N C6H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1655 InChI InChI=1S/C6H13NO6/c7-6(13)5(12)4(11)3(10)2(9)1-8/h2-5,8-12H,1H2,(H2,7,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H12NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1655 InChIKey JCZPMGDSEAFWDY-MBMOQRBOSA-M Marvin 26.1 7 2026-09-22 +CPD0-1656 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=N C6H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1656 InChI InChI=1S/C6H11NO6/c7-5(11)4-2(9)1(8)3(10)6(12)13-4/h1-4,6,8-10,12H,(H2,7,11)/p-1/t1-,2-,3+,4-,6+/m0/s1 C6H10NO6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1656 InChIKey VOIFKEWOFUNPBN-QIUUJYRFSA-M Marvin 26.1 7 2026-09-22 +CPD0-1659 SMILE NC(=[NH2+])NCCCC([NH3+])C=C=C C8H18N4 2 Marvin 26.1 7 2026-09-22 +CPD0-1659 InChI InChI=1S/C8H16N4/c1-2-4-7(9)5-3-6-12-8(10)11/h4,7H,1,3,5-6,9H2,(H4,10,11,12)/p+2 C8H18N4 2 Marvin 26.1 7 2026-09-22 +CPD0-1659 InChIKey JCEZJHOHMHDSJO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1660 SMILE NC(=[NH2+])NCCCC([NH3+])C#C C7H16N4 2 Marvin 26.1 7 2026-09-22 +CPD0-1660 InChI InChI=1S/C7H14N4/c1-2-6(8)4-3-5-11-7(9)10/h1,6H,3-5,8H2,(H4,9,10,11)/p+2 C7H16N4 2 Marvin 26.1 7 2026-09-22 +CPD0-1660 InChIKey VPTPVJMIJOZPON-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1661 SMILE NC(=[NH2+])NCCCC([NH3+])CF C6H17FN4 2 Marvin 26.1 7 2026-09-22 +CPD0-1661 InChI InChI=1S/C6H15FN4/c7-4-5(8)2-1-3-11-6(9)10/h5H,1-4,8H2,(H4,9,10,11)/p+2 C6H17FN4 2 Marvin 26.1 7 2026-09-22 +CPD0-1661 InChIKey SUJCPTTWZVYXRT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-1662 SMILE NC(=[NH2+])NCCCC([NH3+])(CF)C([O-])=O C7H16FN4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1662 InChI InChI=1S/C7H15FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-4,11H2,(H,13,14)(H4,9,10,12)/p+1 C7H16FN4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1662 InChIKey ZAJPVQSJWGQONE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1663 SMILE NC(=[NH2+])NCCCC(N)(C(F)F)C([O-])=O C7H14F2N4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1663 InChI InChI=1S/C7H14F2N4O2/c8-4(9)7(12,5(14)15)2-1-3-13-6(10)11/h4H,1-3,12H2,(H,14,15)(H4,10,11,13) C7H14F2N4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1663 InChIKey YEORLXJBCPPSOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1664 SMILE NC(=[NH2+])NC\C=C\C([NH3+])(CF)C([O-])=O C7H14FN4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1664 InChI InChI=1S/C7H13FN4O2/c8-4-7(11,5(13)14)2-1-3-12-6(9)10/h1-2H,3-4,11H2,(H,13,14)(H4,9,10,12)/p+1/b2-1+/t7-/m1/s1 C7H14FN4O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1664 InChIKey UDWPEHOXJIIOEY-QOHHWTFISA-O Marvin 26.1 7 2026-09-22 +CPD0-1665 SMILE C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1665 InChI InChI=1S/C7H14O5/c1-3-5(9)7(11)6(10)4(2-8)12-3/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1665 InChIKey VUWMDLRKEQUSPZ-XUUWZHRGSA-N Marvin 26.1 7 2026-09-22 +CPD0-1666 SMILE COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1666 InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7?/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1666 InChIKey HOVAGTYPODGVJG-WLDMJGECSA-N Marvin 26.1 7 2026-09-22 +CPD0-1667 SMILE OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1667 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1667 InChIKey NEZJDVYDSZTRFS-RMPHRYRLSA-N Marvin 26.1 7 2026-09-22 +CPD0-1668 SMILE OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C12H16O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1668 InChI InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12+/m1/s1 C12H16O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1668 InChIKey NEZJDVYDSZTRFS-ZIQFBCGOSA-N Marvin 26.1 7 2026-09-22 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InChIKey OBUOSIHPWVNVJN-GRFIIANRSA-H Marvin 26.1 7 2026-09-22 +CPD0-1675 SMILE CCCC(=O)OCC[N+](C)(C)C C9H20NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-1675 InChI InChI=1S/C9H20NO2/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1 C9H20NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-1675 InChIKey YRIBGSCJIMXMPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1676 SMILE O.C[N+](C)(C)C C4H14NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1676 InChI InChI=1S/C4H12N.H2O/c1-5(2,3)4;/h1-4H3;1H2/q+1; C4H14NO 1 Marvin 26.1 7 2026-09-22 +CPD0-1676 InChIKey WGTYBPLFGIVFAS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1678 SMILE CC(C)(C)C=O C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD0-1678 InChI InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3 C5H10O 0 Marvin 26.1 7 2026-09-22 +CPD0-1678 InChIKey FJJYHTVHBVXEEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1681 SMILE [O-]C(=O)C(=C)O[C@H]1CCC=CC(=C1)C([O-])=O C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1681 InChI InChI=1S/C11H12O5/c1-7(10(12)13)16-9-5-3-2-4-8(6-9)11(14)15/h2,4,6,9H,1,3,5H2,(H,12,13)(H,14,15)/p-2/t9-/m0/s1 C11H10O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1681 InChIKey VJFDVDXXJRSPLZ-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +CPD0-1682 SMILE C1COCCO1 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1682 InChI InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1682 InChIKey RYHBNJHYFVUHQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1683 SMILE CCC(OP([O-])([O-])=O)C([O-])=O C4H6O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1683 InChI InChI=1S/C4H9O6P/c1-2-3(4(5)6)10-11(7,8)9/h3H,2H2,1H3,(H,5,6)(H2,7,8,9)/p-3 C4H6O6P -3 Marvin 26.1 7 2026-09-22 +CPD0-1683 InChIKey OETAGSCBSKODFW-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1684 SMILE CC[NH2+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CC C14H38N4 4 Marvin 26.1 7 2026-09-22 +CPD0-1684 InChI InChI=1S/C14H34N4/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2/h15-18H,3-14H2,1-2H3/p+4 C14H38N4 4 Marvin 26.1 7 2026-09-22 +CPD0-1684 InChIKey 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InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)21-17-16-19/h19H,2-17H2,1H3 C18H36O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1811 InChIKey BXCRLBBIZJSWNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1812 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO C21H40O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1812 InChI InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- C21H40O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1812 InChIKey UPWGQKDVAURUGE-KTKRTIGZSA-N Marvin 26.1 7 2026-09-22 +CPD0-1815 SMILE CCCCCCCC(=O)OCC(O)OC(=O)CCCCCCC C18H34O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1815 InChI InChI=1S/C18H34O5/c1-3-5-7-9-11-13-16(19)22-15-18(21)23-17(20)14-12-10-8-6-4-2/h18,21H,3-15H2,1-2H3 C18H34O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1815 InChIKey LMTGVXSPSZPIKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1816 SMILE CCCCCCCCC(=O)OC(C)C(O)OC(=O)CCCCCCC C20H38O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1816 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-15-18(21)24-17(3)20(23)25-19(22)16-13-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1816 InChIKey SRFVRYYBZCVQMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1882 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1882 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1882 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-22 +CPD0-1883 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N7O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-1883 InChI InChI=1S/C15H21N7O9S/c16-6(1-2-8(23)24)14(27)21-32(28,29)30-3-7-10(25)11(26)15(31-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-7,10-11,15,25-26H,1-3,16H2,(H4,17,18,19,21,23,24,27)/p-1/t6-,7+,10+,11+,15+/m0/s1 C15H20N7O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-1883 InChIKey ZDPWSHFIPNEQJK-WERHYGNASA-M Marvin 26.1 7 2026-09-22 +CPD0-1884 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C16H22N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-1884 InChI InChI=1S/C16H23N6O9P/c17-7(1-2-10(24)25)8(23)4-32(28,29)30-3-9-12(26)13(27)16(31-9)22-6-21-11-14(18)19-5-20-15(11)22/h5-7,9,12-13,16,26-27H,1-4,17H2,(H,24,25)(H,28,29)(H2,18,19,20)/p-1/t7-,9+,12+,13+,16+/m0/s1 C16H22N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-1884 InChIKey XONBYASEUCHRHI-SWHQBSNRSA-M Marvin 26.1 7 2026-09-22 +CPD0-1885 SMILE OCCSSCCO C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1885 InChI InChI=1S/C4H10O2S2/c5-1-3-7-8-4-2-6/h5-6H,1-4H2 C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +CPD0-1885 InChIKey KYNFOMQIXZUKRK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1888 SMILE CC(=O)N[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](CO)O[C@H]1O[C@H]1C[C@@H]([NH2+][C@H]1CO)C([*])=O C14H23N2O11RS 0 Marvin 26.1 7 2026-09-22 +CPD0-1889 SMILE CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1889 InChI InChI=1S/C18H31N6O15P3/c1-4-20-16(27)13(26)18(2,3)6-36-42(33,34)39-41(31,32)35-5-9-12(38-40(28,29)30)11(25)17(37-9)24-8-23-10-14(19)21-7-22-15(10)24/h7-9,11-13,17,25-26H,4-6H2,1-3H3,(H,20,27)(H,31,32)(H,33,34)(H2,19,21,22)(H2,28,29,30)/p-4/t9-,11-,12-,13+,17-/m1/s1 C18H27N6O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1889 InChIKey DSYZMEXSGCGBHR-DDYRZRJDSA-J Marvin 26.1 7 2026-09-22 +CPD0-1891 SMILE CC(N=C([O-])CCC([NH3+])C([O-])=O)C([O-])=NCC=O C10H15N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1891 InChI InChI=1S/C10H17N3O5/c1-6(9(16)12-4-5-14)13-8(15)3-2-7(11)10(17)18/h5-7H,2-4,11H2,1H3,(H,12,16)(H,13,15)(H,17,18)/p-2 C10H15N3O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1891 InChIKey WHCOESQZMYXDSU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1898 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1898 InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14-/m1/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1898 InChIKey DRDCJEIZVLVWNC-ABVWGUQPSA-K Marvin 26.1 7 2026-09-22 +CPD0-1899 SMILE CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1899 InChI InChI=1S/C22H30N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2,4-5,8-9,12-13,15-18,21-22,30-33H,3,6-7H2,1H3,(H,34,35)(H,36,37)(H2,23,24,25)/p-2/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1 C22H28N6O14P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-1899 InChIKey CIWXCGUGRDQCHH-RBEMOOQDSA-L Marvin 26.1 7 2026-09-22 +CPD0-1900 SMILE [NH3+]C(Cc1ccc(F)cc1)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1900 InChI InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1900 InChIKey XWHHYOYVRVGJJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1901 SMILE [NH3+]C(Cc1ccccc1F)C([O-])=O C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1901 InChI InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10FNO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1901 InChIKey NYCRCTMDYITATC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1902 SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1902 InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1902 InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1905 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1c(O)nc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1905 InChI InChI=1S/C10H15N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H7-,11,12,13,14,17,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,4+,5+/m0/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-1905 InChIKey MZOBRSLZCXYFPN-VPENINKCSA-K Marvin 26.1 7 2026-09-22 +CPD0-1906 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](CC(C)C)C([O-])=O C14H21N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1906 InChI InChI=1S/C14H23N3O6/c1-8(2)6-10(14(21)22)17-13(20)9(15)7-16-11(18)4-5-12(19)23-3/h4-5,8-10H,6-7,15H2,1-3H3,(H,16,18)(H,17,20)(H,21,22)/p-2/b5-4+/t9-,10-/m0/s1 C14H21N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1906 InChIKey WMRULULWXGOKDR-AWAZDUCLSA-L Marvin 26.1 7 2026-09-22 +CPD0-1907 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C14H23N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1907 InChI InChI=1S/C14H24N4O6/c1-24-12(20)6-5-11(19)17-8-10(14(22)23)18-13(21)9(16)4-2-3-7-15/h5-6,9-10H,2-4,7-8,15-16H2,1H3,(H,17,19)(H,18,21)(H,22,23)/p-1/b6-5+/t9-,10-/m0/s1 C14H23N4O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-1907 InChIKey SDVKJLYNAOLHBS-QEBMPYFUSA-M Marvin 26.1 7 2026-09-22 +CPD0-1908 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])CCSC)C([O-])=O C13H19N3O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1908 InChI InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b4-3+/t8-,9-/m0/s1 C13H19N3O6S -2 Marvin 26.1 7 2026-09-22 +CPD0-1908 InChIKey HJYAHPUOQVTGHV-FBFNWGNUSA-L Marvin 26.1 7 2026-09-22 +CPD0-1909 SMILE CCC[C@H]([NH3+])C([O-])=N[C@@H](C\N=C(/[O-])\C=C\C(=O)OC)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1909 InChI InChI=1S/C13H21N3O6/c1-3-4-8(14)12(19)16-9(13(20)21)7-15-10(17)5-6-11(18)22-2/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b6-5+/t8-,9-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1909 InChIKey VPAYKVCGIALSKL-MUNZNRDXSA-L Marvin 26.1 7 2026-09-22 +CPD0-1910 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](Cc1ccccc1)C([O-])=O C17H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1910 InChI InChI=1S/C17H21N3O6/c1-26-15(22)8-7-14(21)19-10-12(18)16(23)20-13(17(24)25)9-11-5-3-2-4-6-11/h2-8,12-13H,9-10,18H2,1H3,(H,19,21)(H,20,23)(H,24,25)/p-2/b8-7+/t12-,13-/m0/s1 C17H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1910 InChIKey ZDSAILYUAITBJS-FVWNJDPFSA-L Marvin 26.1 7 2026-09-22 +CPD0-1911 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H]([NH3+])C([O-])=N[C@@H](C(C)C)C([O-])=O C13H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1911 InChI InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/p-2/b5-4+/t8-,11-/m0/s1 C13H19N3O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-1911 InChIKey JRYYPGRGZBRRME-DLUMPMLVSA-L Marvin 26.1 7 2026-09-22 +CPD0-1913 SMILE COC(=O)\C=C\C(\[O-])=N\C[C@H](N=C([O-])[C@@H]([NH3+])Cc1ccc(O)cc1)C([O-])=O C17H19N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1913 InChI InChI=1S/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/p-2/b7-6+/t12-,13-/m0/s1 C17H19N3O7 -2 Marvin 26.1 7 2026-09-22 +CPD0-1913 InChIKey GHFSCLVMNYRWQP-XKZLPGLHSA-L Marvin 26.1 7 2026-09-22 +CPD0-1914 SMILE CN(CC([O-])=O)C(=O)C[NH3+] C5H10N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1914 InChI InChI=1S/C5H10N2O3/c1-7(3-5(9)10)4(8)2-6/h2-3,6H2,1H3,(H,9,10) C5H10N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-1914 InChIKey VYAMLSCELQQRAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1915 SMILE CC(ON=C([O-])[C@@H]([NH3+])CCCC[NH3+])C([O-])=O C9H19N3O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1915 InChI InChI=1S/C9H19N3O4/c1-6(9(14)15)16-12-8(13)7(11)4-2-3-5-10/h6-7H,2-5,10-11H2,1H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 C9H19N3O4 0 Marvin 26.1 7 2026-09-22 +CPD0-1915 InChIKey RLXDBNLUPYXJDI-MLWJPKLSSA-N Marvin 26.1 7 2026-09-22 +CPD0-1916 SMILE CC([NH3+])C([O-])=NC(Sc1ccccc1)C([O-])=O C11H13N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1916 InChI InChI=1S/C11H14N2O3S/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/p-1 C11H13N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1916 InChIKey LKRSOYOILMFPEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1918 SMILE O.O.O.[SbH3++].[SbH3++].O[As](O)[O-] H14AsO6Sb2 3 Marvin 26.1 7 2026-09-22 +CPD0-1918 InChI InChI=1S/AsH2O3.3H2O.2Sb.6H/c2-1(3)4;;;;;;;;;;;/h2-3H;3*1H2;;;;;;;;/q-1;;;;2*+2;;;;;; H14AsO6Sb2 3 Marvin 26.1 7 2026-09-22 +CPD0-1918 InChIKey FPKZPUQQBSVUTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1919 SMILE O.O.O.O.O.O.[SbH4+].[SbH4+].[SbH4+] H24O6Sb3 3 Marvin 26.1 7 2026-09-22 +CPD0-1919 InChI InChI=1S/6H2O.3Sb.6H/h6*1H2;;;;;;;;;/q;;;;;;3*+1;;;;;; H18O6Sb3 3 Marvin 26.1 7 2026-09-22 +CPD0-1919 InChIKey MJNQMKWZINHYPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1920 SMILE O.[Sb+3].O[As](O)O[As](O)[O-] H5As2O6Sb 2 Marvin 26.1 7 2026-09-22 +CPD0-1920 InChI InChI=1S/As2H3O5.H2O.Sb/c3-1(4)7-2(5)6;;/h3-5H;1H2;/q-1;;+3 H5As2O6Sb 2 Marvin 26.1 7 2026-09-22 +CPD0-1920 InChIKey BMRQBJWBISIOCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1921 SMILE CCC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C12H18N3O10P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1922 SMILE CCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1923 SMILE NC1=[N+](CCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H16N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1924 SMILE NC1=[N+](CCCO)C(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C12H18N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1925 SMILE OCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1926 SMILE OCCCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C13H18N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1927 SMILE c1cn2cnc3[nH]cnc3c2n1 C7H5N5 0 Marvin 26.1 7 2026-09-22 +CPD0-1927 InChI InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10) C7H5N5 0 Marvin 26.1 7 2026-09-22 +CPD0-1927 InChIKey OGVOXGPIHFKUGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1928 SMILE C1CN2C=Nc3[nH]cnc3C2=N1 C7H7N5 0 Marvin 26.1 7 2026-09-22 +CPD0-1928 InChI InChI=1S/C7H7N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h3-4H,1-2H2,(H,9,10) C7H7N5 0 Marvin 26.1 7 2026-09-22 +CPD0-1928 InChIKey DFUOEJCUBHIKEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1929 SMILE CCN1C(N)=CC=NC1=O C6H9N3O 0 Marvin 26.1 7 2026-09-22 +CPD0-1929 InChI InChI=1S/C6H9N3O/c1-2-9-5(7)3-4-8-6(9)10/h3-4H,2,7H2,1H3 C6H9N3O 0 Marvin 26.1 7 2026-09-22 +CPD0-1929 InChIKey BOJJYWPYGHMXDH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1930 SMILE CN1C([O-])=[NH+]C=C(C)C1=O C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1930 InChI InChI=1S/C6H8N2O2/c1-4-3-7-6(10)8(2)5(4)9/h3H,1-2H3,(H,7,10) C6H8N2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-1930 InChIKey IIDONYMEGWHGRU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1931 SMILE Oc1nccc2nccn12 C6H5N3O 0 Marvin 26.1 7 2026-09-22 +CPD0-1931 InChI InChI=1S/C6H5N3O/c10-6-8-2-1-5-7-3-4-9(5)6/h1-4H,(H,8,10) C6H5N3O 0 Marvin 26.1 7 2026-09-22 +CPD0-1931 InChIKey GICKXGZWALFYHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1932 SMILE CN1C(=N)Nc2[nH]cnc2C1=O C6H7N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-1932 InChI InChI=1S/C6H7N5O/c1-11-5(12)3-4(9-2-8-3)10-6(11)7/h2H,1H3,(H2,7,10)(H,8,9) C6H7N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-1932 InChIKey RFLVMTUMFYRZCB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1936 SMILE OC[C@H]1OC(O)[C@H](O)C[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1936 InChI InChI=1S/C6H12O5/c7-2-5-3(8)1-4(9)6(10)11-5/h3-10H,1-2H2/t3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD0-1936 InChIKey RJDIFQMDPPUATQ-JMSAOHGTSA-N Marvin 26.1 7 2026-09-22 +CPD0-1937 SMILE CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1937 InChI InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-1937 InChIKey RMTFNDVZYPHUEF-XZBKPIIZSA-N Marvin 26.1 7 2026-09-22 +CPD0-1938 SMILE CCN1C2=CC(=[NH2+])C=CC2=C2C=CC(N)=CC2=C1c1ccccc1 C21H20N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1938 InChI InChI=1S/C21H19N3/c1-2-24-20-13-16(23)9-11-18(20)17-10-8-15(22)12-19(17)21(24)14-6-4-3-5-7-14/h3-13,23H,2,22H2,1H3/p+1 C21H20N3 1 Marvin 26.1 7 2026-09-22 +CPD0-1938 InChIKey QTANTQQOYSUMLC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1939 SMILE CCOc1ccc(cc1)-c1nc2cc(ccc2[nH]1)-c1nc2ccc(cc2[nH]1)N1CC[NH+](C)CC1 C27H29N6O 1 Marvin 26.1 7 2026-09-22 +CPD0-1939 InChI InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31)/p+1 C27H29N6O 1 Marvin 26.1 7 2026-09-22 +CPD0-1939 InChIKey PRDFBSVERLRRMY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1940 SMILE CS(=O)(=O)CCC([NH3+])C([O-])=O C5H11NO4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1940 InChI InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO4S 0 Marvin 26.1 7 2026-09-22 +CPD0-1940 InChIKey UCUNFLYVYCGDHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1941 SMILE C[NH+](C)CC([NH3+])C([O-])=O C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1941 InChI InChI=1S/C5H12N2O2/c1-7(2)3-4(6)5(8)9/h4H,3,6H2,1-2H3,(H,8,9)/p+1 C5H13N2O2 1 Marvin 26.1 7 2026-09-22 +CPD0-1941 InChIKey KEZRWUUMKVVUPT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-1942 SMILE CC[C@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1942 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1942 InChIKey QWCKQJZIFLGMSD-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +CPD0-1944 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CC([O-])=O)C([O-])=O C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1944 InChI InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)/p-2/t3-,4+/m0/s1 C7H10N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-1944 InChIKey XAEWTDMGFGHWFK-IUYQGCFVSA-L Marvin 26.1 7 2026-09-22 +CPD0-1945 SMILE CC([NH3+])C([O-])=NC(CCC([O-])=O)C([O-])=N C8H13N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1945 InChI InChI=1S/C8H15N3O4/c1-4(9)8(15)11-5(7(10)14)2-3-6(12)13/h4-5H,2-3,9H2,1H3,(H2,10,14)(H,11,15)(H,12,13)/p-2 C8H13N3O4 -2 Marvin 26.1 7 2026-09-22 +CPD0-1945 InChIKey NKUHWWPUOXOIIR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1946 SMILE CSCCC(N=C([O-])C(C)[NH3+])C([O-])=O C8H15N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1946 InChI InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/p-1 C8H15N2O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1946 InChIKey FSHURBQASBLAPO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1947 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1947 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-1947 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-1948 SMILE Cc1ccc(N)cc1.[O-]P([O-])(=O)c1c[nH]c2ccc(Br)c(Cl)c12 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-22 +CPD0-1948 InChI InChI=1S/C8H6BrClNO3P.C7H9N/c9-4-1-2-5-7(8(4)10)6(3-11-5)15(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3/p-2 C15H13BrClN2O3P -2 Marvin 26.1 7 2026-09-22 +CPD0-1948 InChIKey HHPDZBQWWBSKNL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-1950 SMILE CCCC([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1950 InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1950 InChIKey SNDPXSYFESPGGJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1951 SMILE OCC(O)CS C3H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1951 InChI InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 C3H8O2S 0 Marvin 26.1 7 2026-09-22 +CPD0-1951 InChIKey PJUIMOJAAPLTRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1952 SMILE CC[C@@H]([NH3+])C([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1952 InChI InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 C4H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1952 InChIKey QWCKQJZIFLGMSD-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +CPD0-1953 SMILE OCC(O)CCl C3H7ClO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1953 InChI InChI=1S/C3H7ClO2/c4-1-3(6)2-5/h3,5-6H,1-2H2 C3H7ClO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1953 InChIKey SSZWWUDQMAHNAQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1957 SMILE [O-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O C10H8NO5S -1 Marvin 26.1 7 2026-09-22 +CPD0-1957 InChI InChI=1S/C10H9NO5S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-17(14,15)16/h1-4H,5-6H2,(H,14,15,16)/p-1 C10H8NO5S -1 Marvin 26.1 7 2026-09-22 +CPD0-1957 InChIKey GSLVEXPADWBUAC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1958 SMILE [O-]S(=O)(=O)CCCN1CCOCC1 C7H14NO4S -1 Marvin 26.1 7 2026-09-22 +CPD0-1958 InChI InChI=1S/C7H15NO4S/c9-13(10,11)7-1-2-8-3-5-12-6-4-8/h1-7H2,(H,9,10,11)/p-1 C7H14NO4S -1 Marvin 26.1 7 2026-09-22 +CPD0-1958 InChIKey DVLFYONBTKHTER-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-1959 SMILE CS(=O)CCC([NH3+])C([O-])=O C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +CPD0-1959 InChI InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) C5H11NO3S 0 Marvin 26.1 7 2026-09-22 +CPD0-1959 InChIKey QEFRNWWLZKMPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1961 SMILE C[N+]1([O-])CCOCC1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1961 InChI InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-1961 InChIKey LFTLOKWAGJYHHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-1963 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N)C([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-1963 InChI InChI=1S/C40H66N10O25P2/c1-16(32(58)45-18(3)38(63)64)44-35(61)21(8-6-7-12-41)48-36(62)22(9-10-25(42)53)47-33(59)17(2)43-34(60)19(4)71-31-27(46-20(5)52)39(73-23(14-51)29(31)56)74-77(68,69)75-76(66,67)70-15-24-28(55)30(57)37(72-24)50-13-11-26(54)49-40(50)65/h11,13,16-19,21-24,27-31,37,39,51,55-57H,6-10,12,14-15,41H2,1-5H3,(H2,42,53)(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,59)(H,48,62)(H,63,64)(H,66,67)(H,68,69)(H,49,54,65)/p-10/t16-,17+,18-,19-,21+,22-,23-,24-,27-,28-,29-,30-,31-,37-,39?/m1/s1 C40H56N10O25P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-1963 InChIKey PWWCMVQDKUUTAE-RSDQZFLNSA-D Marvin 26.1 7 2026-09-22 +CPD0-1965 SMILE C[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)[O-])N=C(C)O)C([O-])=O C16H24N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD0-1965 InChI InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/p-4/t9-,10-,13+/m1/s1 C16H24N4O6 -4 Marvin 26.1 7 2026-09-22 +CPD0-1965 InChIKey VIHGYLJIMMKSBR-BREBYQMCSA-J Marvin 26.1 7 2026-09-22 +CPD0-1966 SMILE CC(OC(=O)[C@@H](C)N=C([O-])[C@H](CCCCN=C(C)O)N=C(C)[O-])C([O-])=O C16H24N3O7 -3 Marvin 26.1 7 2026-09-22 +CPD0-1966 InChI InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)/p-3/t9-,10?,13+/m1/s1 C16H24N3O7 -3 Marvin 26.1 7 2026-09-22 +CPD0-1966 InChIKey LOEWINUIHJAOMZ-IGQDVTDXSA-K Marvin 26.1 7 2026-09-22 +CPD0-2009 SMILE [Mo+6] Mo 6 Marvin 26.1 7 2026-09-22 +CPD0-2009 InChI InChI=1S/Mo/q+6 Mo 6 Marvin 26.1 7 2026-09-22 +CPD0-2009 InChIKey HCNGUXXTNNIKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2010 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-22 +CPD0-2010 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-22 +CPD0-2010 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2011 SMILE O=Cc1ccccn1 C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD0-2011 InChI InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-22 +CPD0-2011 InChIKey CSDSSGBPEUDDEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2012 SMILE Cc1cccc[n+]1[O-] C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD0-2012 InChI InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3 C6H7NO 0 Marvin 26.1 7 2026-09-22 +CPD0-2012 InChIKey CFZKDDTWZYUZKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2013 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=CN(O)C2=N C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2013 InChI InChI=1S/C10H13N5O5/c11-8-5-9(13-3-15(8)19)14(2-12-5)10-7(18)6(17)4(1-16)20-10/h2-4,6-7,10-11,16-19H,1H2/t4-,6-,7-,10-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2013 InChIKey QHFLZHVITNUFMV-KQYNXXCUSA-N Marvin 26.1 7 2026-09-22 +CPD0-2015 SMILE CSCC[C@H](N=C(C)O)C([O-])=O C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2015 InChI InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1 C7H12NO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2015 InChIKey XUYPXLNMDZIRQH-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD0-2016 SMILE CC([O-])=NC(Cc1c[nH+]c[nH]1)C([O-])=O C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2016 InChI InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1 C8H10N3O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2016 InChIKey KBOJOGQFRVVWBH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2017 SMILE CC(O)=NC(CCCNC(N)=[NH2+])C([O-])=O C8H16N4O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2017 InChI InChI=1S/C8H16N4O3/c1-5(13)12-6(7(14)15)3-2-4-11-8(9)10/h6H,2-4H2,1H3,(H,12,13)(H,14,15)(H4,9,10,11) C8H16N4O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2017 InChIKey SNEIUMQYRCDYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2018 SMILE CC1=C[NH+]=C([O-])NC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-22 +CPD0-2018 InChI InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-22 +CPD0-2018 InChIKey LRSASMSXMSNRBT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2019 SMILE OC[C@@H](O)C1O[C@@H](C[C@@H](O)[C@H]1O)C([O-])=O C8H13O7 -1 Marvin 26.1 7 2026-09-22 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COC1=[NH+]C=C(C[n+]2csc(CCOP([O-])(=O)OP(O)([O-])=O)c2C)C(=N)[N-]1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-22 +CPD0-2022 InChI InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O8P2S -1 Marvin 26.1 7 2026-09-22 +CPD0-2022 InChIKey PWBCVHDHRGCQHM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2023 SMILE CSC(CC([NH3+])C([O-])=O)C([O-])=O C6H10NO4S -1 Marvin 26.1 7 2026-09-22 +CPD0-2023 InChI InChI=1S/C6H11NO4S/c1-12-4(6(10)11)2-3(7)5(8)9/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1 C6H10NO4S -1 Marvin 26.1 7 2026-09-22 +CPD0-2023 InChIKey LBNSWLUTRJJRJP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2026 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])([O-])=O)C[C@H]1O C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD0-2026 InChI InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,10+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +CPD0-2026 InChIKey XKFCKNDXVMFENB-BAJZRUMYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2028 SMILE Clc1ccc(cc1)C(=O)C=O C8H5ClO2 0 Marvin 26.1 7 2026-09-22 +CPD0-2028 InChI InChI=1S/C8H5ClO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H C8H5ClO2 0 Marvin 26.1 7 2026-09-22 +CPD0-2028 InChIKey XVVGBFGMWMOBLB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2029 SMILE CC1(C)C(O)OC(=O)C1=O C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2029 InChI InChI=1S/C6H8O4/c1-6(2)3(7)4(8)10-5(6)9/h5,9H,1-2H3 C6H8O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2029 InChIKey GVGXGZKBPYMXEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2030 SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-2030 InChI InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/p-1/t4-,5+/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-2030 InChIKey ZWZWYGMENQVNFU-UHNVWZDZSA-M Marvin 26.1 7 2026-09-22 +CPD0-2032 SMILE OC(COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-2032 InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +CPD0-2032 InChIKey LXJXRIRHZLFYRP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-2036 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@H]1O C14H17N3O15P2R2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2038 SMILE [O-]C(=O)\C=C(/F)C([O-])=O C4HFO4 -2 Marvin 26.1 7 2026-09-22 +CPD0-2038 InChI InChI=1S/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1- C4HFO4 -2 Marvin 26.1 7 2026-09-22 +CPD0-2038 InChIKey OISKHJXTRQPMQT-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +CPD0-2039 SMILE O.O.O.[Sb+3] H6O3Sb 3 Marvin 26.1 7 2026-09-22 +CPD0-2039 InChI InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3 H6O3Sb 3 Marvin 26.1 7 2026-09-22 +CPD0-2039 InChIKey SZOADBKOANDULT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2040 SMILE O[As](O)[O-] H2AsO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2040 InChI InChI=1S/AsH2O3/c2-1(3)4/h2-3H/q-1 H2AsO3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2040 InChIKey AQLMHYSWFMLWBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2041 SMILE OP([O-])(=O)NP([O-])([O-])=O H2NO6P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2041 InChI InChI=1S/H5NO6P2/c2-8(3,4)1-9(5,6)7/h(H5,1,2,3,4,5,6,7)/p-3 H2NO6P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2041 InChIKey GNGSOPFGGKKDQP-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +CPD0-2045 SMILE CN1C(CNc2ccc(cc2)C(=O)NC(CCC([O-])=O)C([O-])=O)C[NH2+]C2=C1C(O)=NC(=[NH2+])[N-]2 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-2045 InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13H,6-9H2,1H3,(H8,21,22,23,24,25,26,28,29,30,31,32,33)/p-1 C20H24N7O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-2045 InChIKey KTJCIUKLZKCUNR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2049 SMILE C[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2049 InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5+,6+/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2049 InChIKey QZNPNKJXABGCRC-PYWDMBMJSA-N Marvin 26.1 7 2026-09-22 +CPD0-2050 SMILE CC(O)C(O)C1CNC2=[NH+]C(N)=CC(=O)C2=N1 C10H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD0-2050 InChI InChI=1S/C10H14N4O3/c1-4(15)9(17)5-3-12-10-8(13-5)6(16)2-7(11)14-10/h2,4-5,9,15,17H,3,11H2,1H3,(H,12,14)/p+1 C10H15N4O3 1 Marvin 26.1 7 2026-09-22 +CPD0-2050 InChIKey VOLPPYIYCGCKBU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2051 SMILE OC[C@@H](O)[C@@H](O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2051 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,15-17H,1-2H2,(H3,10,11,13,14,18)/t3?,4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2051 InChIKey OQQBPBZWMGTIFN-DUXHBQLLSA-N Marvin 26.1 7 2026-09-22 +CPD0-2053 SMILE CCOC(=O)C(C)=O C5H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2053 InChI InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3 C5H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2053 InChIKey XXRCUYVCPSWGCC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2054 SMILE CCSCC(=O)CC([O-])=O C6H9O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2054 InChI InChI=1S/C6H10O3S/c1-2-10-4-5(7)3-6(8)9/h2-4H2,1H3,(H,8,9)/p-1 C6H9O3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2054 InChIKey JAIDCXNRJUFBSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2055 SMILE Oc1ccc(cc1)C1[NH+]=C([O-])N=C1[O-] C9H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2055 InChI InChI=1S/C9H8N2O3/c12-6-3-1-5(2-4-6)7-8(13)11-9(14)10-7/h1-4,7,12H,(H2,10,11,13,14)/p-1 C9H7N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2055 InChIKey UMTNMIARZPDSDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2056 SMILE C[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C10H14N3O6 -3 Marvin 26.1 7 2026-09-22 +CPD0-2056 InChI InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 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+CPD0-2094 InChIKey HNCQOYKEJCZSSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2095 SMILE CC1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C7H9N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-2095 InChI InChI=1S/C7H9N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h3H,2H2,1H3,(H3,8,9,11,12,13) C7H9N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-2095 InChIKey QARNTSWBYSPKTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2096 SMILE OC[C@H](O)[C@@H](O)C1CN=C2NC(=[NH2+])N=C([O-])C2=N1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2096 InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,15-17H,1-2H2,(H3,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2096 InChIKey OQQBPBZWMGTIFN-YQVKZWHSSA-N Marvin 26.1 7 2026-09-22 +CPD0-2099 SMILE OCC(O)CCP(O)([O-])=O C4H10O5P -1 Marvin 26.1 7 2026-09-22 +CPD0-2099 InChI InChI=1S/C4H11O5P/c5-3-4(6)1-2-10(7,8)9/h4-6H,1-3H2,(H2,7,8,9)/p-1 C4H10O5P -1 Marvin 26.1 7 2026-09-22 +CPD0-2099 InChIKey ZUCRMPBYWBAFDW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2101 SMILE OC[C@H](O)[C@@H](O)C1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2101 InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2101 InChIKey XHIXPVCTDRNTTC-YQVKZWHSSA-N Marvin 26.1 7 2026-09-22 +CPD0-2102 SMILE Cc1c(CCOP([O-])(=O)OP([O-])(=O)OC(O)CCC([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-22 +CPD0-2102 InChI InChI=1S/C16H24N4O10P2S/c1-10-13(33-9-20(10)8-12-7-18-11(2)19-16(12)17)5-6-28-31(24,25)30-32(26,27)29-15(23)4-3-14(21)22/h7,9,15,23H,3-6,8H2,1-2H3,(H4-,17,18,19,21,22,24,25,26,27)/p-2 C16H22N4O10P2S -2 Marvin 26.1 7 2026-09-22 +CPD0-2102 InChIKey JUWXHVVKSHTJQQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-2105 SMILE CCCCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2105 InChI InChI=1S/C33H56N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-20,22,26-28,32,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t22-,26-,27-,28+,32-/m1/s1 C33H51N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2105 InChIKey HQANBZHVWIDNQZ-GMHMEAMDSA-I Marvin 26.1 7 2026-09-22 +CPD0-2106 SMILE CCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2106 InChI InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2106 InChIKey WPIVBCGRGVNDDT-CECATXLMSA-I Marvin 26.1 7 2026-09-22 +CPD0-2107 SMILE CCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2107 InChI InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-5/t21-,22+,26+,27+,28-,32+/m0/s1 C33H53N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2107 InChIKey IJFLXRCJWPKGKJ-LXIXEQKWSA-I Marvin 26.1 7 2026-09-22 +CPD0-2108 SMILE CCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2108 InChI InChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/b9-8+/t18-,22-,23-,24+,28-/m1/s1 C29H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2108 InChIKey CPSDNAXXKWVYIY-NTLMCJQISA-I Marvin 26.1 7 2026-09-22 +CPD0-2109 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 +CPD0-2109 InChI InChI=1S/C20H29N10O22P5/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(47-19)1-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-2-8-12(32)14(34)20(48-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,25)(H2,22,24,26)/p-4/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O22P5 -4 Marvin 26.1 7 2026-09-22 +CPD0-2109 InChIKey OIMACDRJUANHTJ-XPWFQUROSA-J Marvin 26.1 7 2026-09-22 +CPD0-2113 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H41O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2113 InChI InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/p-2/t20-/m1/s1 C21H41O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2113 InChIKey LAYXSTYJRSVXIH-HXUWFJFHSA-L Marvin 26.1 7 2026-09-22 +CPD0-2114 SMILE [*]C(=O)NO[FeH3](ONC([*])=O)ONC([*])=O C3H6FeN3O6R3 0 Marvin 26.1 7 2026-09-22 +CPD0-2117 SMILE CCCCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2117 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b17-16+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2117 InChIKey JUPAQFRKPHPXLD-MSHHSVQMSA-I Marvin 26.1 7 2026-09-22 +CPD0-2120 SMILE CCCCCCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2120 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h14-15,22-24,28-30,34,45-46H,4-13,16-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b15-14+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2120 InChIKey MBCVYCOKMMMWLX-YYMFEJJQSA-I Marvin 26.1 7 2026-09-22 +CPD0-2121 SMILE CCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2121 InChI InChI=1S/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-5/b7-6+/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2121 InChIKey OINXHIBNZUUIMR-IXUYQXAASA-I Marvin 26.1 7 2026-09-22 +CPD0-2122 SMILE CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H31O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2122 InChI InChI=1S/C17H33O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h7-8,16,18H,2-6,9-15H2,1H3,(H2,20,21,22)/p-2/b8-7-/t16-/m1/s1 C17H31O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2122 InChIKey ABWKYTQKHWCOFM-XITLMJRVSA-L Marvin 26.1 7 2026-09-22 +CPD0-2123 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2123 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2123 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +CPD0-2124 SMILE [Fe+6].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 5 Marvin 26.1 7 2026-09-22 +CPD0-2124 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+6/p-1 C25H47FeN6O8 5 Marvin 26.1 7 2026-09-22 +CPD0-2124 InChIKey GCUFYLLHEUDBJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2127 SMILE [NH3+]C(CCC(=O)CC[NH2+]CC=O)C([O-])=O C9H17N2O4 1 Marvin 26.1 7 2026-09-22 +CPD0-2127 InChI InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)/p+1 C9H17N2O4 1 Marvin 26.1 7 2026-09-22 +CPD0-2127 InChIKey SSNXXAXHQSXHKM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2128 SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2128 InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2128 InChIKey ASCXCKCUIAVEEV-WAMCPPDZSA-L Marvin 26.1 7 2026-09-22 +CPD0-2129 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(O)c2ccccc2C1O C50H74O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2129 InChI InChI=1S/C50H74O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37,49-52H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H74O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2129 InChIKey RGINGPZIMPREDO-AENDIINCSA-N Marvin 26.1 7 2026-09-22 +CPD0-2133 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC(O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2133 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22?,23-/m1/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2133 InChIKey ZYKIFISVQNGKFE-OZAIVSQSSA-M Marvin 26.1 7 2026-09-22 +CPD0-2134 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2134 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/b6-5-/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2134 InChIKey ACWLYYNLRJOYRA-ZYHOBAKYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2135 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-2135 InChI InChI=1S/C103H166N6O37P2/c1-55(2)31-21-32-56(3)33-22-34-57(4)35-23-36-58(5)37-24-38-59(6)39-25-40-60(7)41-26-42-61(8)43-27-44-62(9)45-28-46-63(10)47-29-48-64(11)49-30-50-65(12)51-52-133-147(129,130)146-148(131,132)145-101-81(109-73(20)117)84(120)90(75(54-111)137-101)139-100-80(108-72(19)116)86(122)93(95(144-100)97(127)128)142-103-88(124)91(77(67(14)135-103)105-69(16)113)140-98-78(106-70(17)114)83(119)89(74(53-110)136-98)138-99-79(107-71(18)115)85(121)92(94(143-99)96(125)126)141-102-87(123)82(118)76(66(13)134-102)104-68(15)112/h31,33,35,37,39,41,43,45,47,49,51,66-67,74-95,98-103,110-111,118-124H,21-30,32,34,36,38,40,42,44,46,48,50,52-54H2,1-20H3,(H,104,112)(H,105,113)(H,106,114)(H,107,115)(H,108,116)(H,109,117)(H,125,126)(H,127,128)(H,129,130)(H,131,132)/p-10/b56-33+,57-35+,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-,64-49-,65-51-/t66-,67-,74-,75-,76+,77+,78-,79+,80+,81-,82+,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,98-,99-,100-,101-,102-,103-/m1/s1 C103H156N6O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD0-2135 InChIKey MZJZIKXMNHVIKT-RKYRIBGOSA-D Marvin 26.1 7 2026-09-22 +CPD0-2137 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2137 InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h7-8,18,20H,2-6,9-17H2,1H3,(H2,22,23,24)/p-2/b8-7+/t18-/m1/s1 C19H35O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2137 InChIKey GLGQZYWTNAOWHT-LKGOPFMKSA-L Marvin 26.1 7 2026-09-22 +CPD0-2138 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]%12[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]%12O)O[C@@H]%11C(O)=O)O[C@H](C)[C@@H]%10N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-22 +CPD0-2138 InChI InChI=1S/C151H240N12O67P2/c1-65(2)39-29-40-66(3)41-30-42-67(4)43-31-44-68(5)45-32-46-69(6)47-33-48-70(7)49-34-50-71(8)51-35-52-72(9)53-36-54-73(10)55-37-56-74(11)57-38-58-75(12)59-60-205-231(201,202)230-232(203,204)229-147-107(163-91(28)179)112(184)124(95(64-167)213-147)217-146-106(162-90(27)178)116(188)131(135(228-146)139(199)200)224-151-120(192)127(99(79(16)209-151)155-83(20)171)220-142-102(158-86(23)174)111(183)123(94(63-166)212-142)216-145-105(161-89(26)177)115(187)130(134(227-145)138(197)198)223-150-119(191)126(98(78(15)208-150)154-82(19)170)219-141-101(157-85(22)173)110(182)122(93(62-165)211-141)215-144-104(160-88(25)176)114(186)129(133(226-144)137(195)196)222-149-118(190)125(97(77(14)207-149)153-81(18)169)218-140-100(156-84(21)172)109(181)121(92(61-164)210-140)214-143-103(159-87(24)175)113(185)128(132(225-143)136(193)194)221-148-117(189)108(180)96(76(13)206-148)152-80(17)168/h39,41,43,45,47,49,51,53,55,57,59,76-79,92-135,140-151,164-167,180-192H,29-38,40,42,44,46,48,50,52,54,56,58,60-64H2,1-28H3,(H,152,168)(H,153,169)(H,154,170)(H,155,171)(H,156,172)(H,157,173)(H,158,174)(H,159,175)(H,160,176)(H,161,177)(H,162,178)(H,163,179)(H,193,194)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H,203,204)/p-15/b66-41-,67-43-,68-45-,69-47-,70-49-,71-51-,72-53-,73-55-,74-57-,75-59-/t76-,77-,78-,79-,92-,93-,94-,95-,96+,97+,98+,99+,100-,101-,102-,103+,104+,105+,106+,107-,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-/m1/s1 C151H225N12O67P2 -15 Marvin 26.1 7 2026-09-22 +CPD0-2138 InChIKey FWMHOCJQWPJMQV-JQQGILLWSA-A Marvin 26.1 7 2026-09-22 +CPD0-2139 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](N=C(C)[O-])[C@H](O[C@@H]9[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@H]9O)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7N=C(C)O)[C@H](N=C(C)[O-])[C@H]6O)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4N=C(C)[O-])[C@H](N=C(C)[O-])[C@H]3O)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-22 +CPD0-2139 InChI 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C127H190N9O52P2 -13 Marvin 26.1 7 2026-09-22 +CPD0-2139 InChIKey GPIOMJJQJHAZOP-SDWVYRDESA-A Marvin 26.1 7 2026-09-22 +CPD0-2140 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C24H48O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2140 InChI InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1/t22-,23+/m0/s1 C24H48O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2140 InChIKey HFJVKBVEKQHVTO-XZOQPEGZSA-M Marvin 26.1 7 2026-09-22 +CPD0-2143 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H40O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2143 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2143 InChIKey LUTDZDAPSDZVAL-RBUKOAKNSA-M Marvin 26.1 7 2026-09-22 +CPD0-2144 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2144 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2144 InChIKey IACXMECMZISNLR-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +CPD0-2145 SMILE CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2145 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2145 InChIKey FQQQKGAFQIIGLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2147 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2147 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2147 InChIKey RPXHXZNGZBHSMJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-22 +CPD0-2148 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2148 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)23-14-16(19)15-25-26(21,22)24-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2148 InChIKey IZDRGPDUDLWAGR-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +CPD0-2149 SMILE CCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2149 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h7-8,18,21H,2-6,9-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2149 InChIKey RBKXDGUVZHKXHJ-GOSISDBHSA-N Marvin 26.1 7 2026-09-22 +CPD0-2150 SMILE CCCCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2150 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h11-12,22,25H,2-10,13-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2150 InChIKey KQEYVJVYMHGOPL-JOCHJYFZSA-N Marvin 26.1 7 2026-09-22 +CPD0-2151 SMILE CCCCCCCCC=CCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2151 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h9-10,20,23H,2-8,11-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2151 InChIKey JURXBKAAUDRHQL-HXUWFJFHSA-N Marvin 26.1 7 2026-09-22 +CPD0-2152 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2152 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2152 InChIKey BBYWOYAFBUOUFP-JOCHJYFZSA-N Marvin 26.1 7 2026-09-22 +CPD0-2153 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@@H]1OCC(N)(C=O)[C@H](O)[C@H]1O C61H99NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-2153 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-60-58(64)59(65)61(62,45-63)46-68-60/h23,25,27,29,31,33,35,37,39,41,43,45,58-60,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44,46,62H2,1-12H3,(H,66,67)/p-1/b48-25+,49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+/t58-,59-,60+,61?/m1/s1 C61H99NO8P -1 Marvin 26.1 7 2026-09-22 +CPD0-2153 InChIKey YYVYMEXYAGAGTM-MOVGJWTDSA-M Marvin 26.1 7 2026-09-22 +CPD0-2155 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC=C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=O C34H47N6O19 -7 Marvin 26.1 7 2026-09-22 +CPD0-2155 InChI InChI=1S/C34H54N6O19/c1-13(29(49)39-18(8-9-23(45)46)31(51)40-19(33(54)55)7-5-6-17(35)32(52)53)36-30(50)14(2)57-27-20(37-15(3)43)12-56-22(11-42)28(27)59-34-24(38-16(4)44)26(48)25(47)21(10-41)58-34/h12-14,17-19,21-22,24-28,34,41-42,47-48H,5-11,35H2,1-4H3,(H,36,50)(H,37,43)(H,38,44)(H,39,49)(H,40,51)(H,45,46)(H,52,53)(H,54,55)/p-7 C34H47N6O19 -7 Marvin 26.1 7 2026-09-22 +CPD0-2155 InChIKey ZWZMFRJKRXDGBE-UHFFFAOYSA-G Marvin 26.1 7 2026-09-22 +CPD0-2157 SMILE CCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C20H38O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2157 InChI InChI=1S/C20H39O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h5-6,18-19,21-23H,2-4,7-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H38O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2157 InChIKey JQYVZBJAEMGICC-RBUKOAKNSA-M Marvin 26.1 7 2026-09-22 +CPD0-2162 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H44O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2162 InChI InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H44O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2162 InChIKey BVJSKAUUFXBDOB-LEWJYISDSA-M Marvin 26.1 7 2026-09-22 +CPD0-2165 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2165 InChI InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)/t18-/m1/s1 C19H40NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2165 InChIKey DDUZNLUWXLYPCP-GOSISDBHSA-N Marvin 26.1 7 2026-09-22 +CPD0-2167 SMILE C[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2167 InChI InChI=1S/C5H10O4/c1-2-3(6)4(7)5(8)9-2/h2-8H,1H3/t2-,3-,4-,5?/m1/s1 C5H10O4 0 Marvin 26.1 7 2026-09-22 +CPD0-2167 InChIKey MKMRBXQLEMYZOY-SOOFDHNKSA-N Marvin 26.1 7 2026-09-22 +CPD0-2169 SMILE CCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO C22H42O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2169 InChI InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/t20-,21+/m0/s1 C22H42O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2169 InChIKey JSKJPUCKVIJTKI-LEWJYISDSA-M Marvin 26.1 7 2026-09-22 +CPD0-2170 SMILE CCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C19H38NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2170 InChI InChI=1S/C19H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)27-18(16-21)17-26-28(23,24)25-15-14-20/h5-6,18,21H,2-4,7-17,20H2,1H3,(H,23,24)/b6-5-/t18-/m1/s1 C19H38NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2170 InChIKey OMFJMHRPSFBIAJ-OOFWQKGWSA-N Marvin 26.1 7 2026-09-22 +CPD0-2171 SMILE CCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O18P3S -5 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +CPD0-2173 InChI InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)29-19(15-22)17-28-30(25,26)27-16-18(23)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1/t18-,19+/m0/s1 C20H40O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2173 InChIKey NHYJQQUDLXESED-RBUKOAKNSA-M Marvin 26.1 7 2026-09-22 +CPD0-2174 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2174 InChI InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 C23H46NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2174 InChIKey NOVZJYYJYIFXJC-MZMPXXGTSA-N Marvin 26.1 7 2026-09-22 +CPD0-2175 SMILE ONC([*])=O.ONC([*])=O.ONC([*])=O C3H6N3O6R3 0 Marvin 26.1 7 2026-09-22 +CPD0-2177 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2177 InChI InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1 C21H44NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2177 InChIKey CKPBBEOJHAPPBT-HXUWFJFHSA-N Marvin 26.1 7 2026-09-22 +CPD0-2178 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C17H36NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2178 InChI InChI=1S/C17H36NO7P/c1-2-3-4-5-6-7-8-9-10-11-17(20)25-16(14-19)15-24-26(21,22)23-13-12-18/h16,19H,2-15,18H2,1H3,(H,21,22)/t16-/m1/s1 C17H36NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2178 InChIKey NPAZKTOOMVQLIH-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +CPD0-2179 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCCCC C43H77O11PR -1 Marvin 26.1 7 2026-09-22 +CPD0-2182 SMILE [O-]C(=O)CNOC[C@@H]1CCC[NH2+]1 C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2182 InChI InChI=1S/C7H14N2O3/c10-7(11)4-9-12-5-6-2-1-3-8-6/h6,8-9H,1-5H2,(H,10,11)/t6-/m0/s1 C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2182 InChIKey XASIIFOIMAXKBF-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +CPD0-2184 SMILE O\C(=C/C=C/C(=O)/C=C/C([O-])=O)C([O-])=O C9H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-2184 InChI InChI=1S/C9H8O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-5,11H,(H,12,13)(H,14,15)/p-2/b2-1+,5-4+,7-3- C9H6O6 -2 Marvin 26.1 7 2026-09-22 +CPD0-2184 InChIKey WCJYZUFKKTYNLB-ARITWGJRSA-L Marvin 26.1 7 2026-09-22 +CPD0-2186 SMILE CCCCCC\C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2186 InChI InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h9-10,24-26,30-32,36,47-48H,4-8,11-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/b10-9+/t26-,30-,31-,32+,36-/m1/s1 C37H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2186 InChIKey QBYOCCWNZAOZTL-HQCBLXLFSA-I Marvin 26.1 7 2026-09-22 +CPD0-2189 SMILE [NH3+][C@@H]([C@H](O)CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD0-2189 InChI InChI=1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1 C4H9NO4 0 Marvin 26.1 7 2026-09-22 +CPD0-2189 InChIKey JBNUARFQOCGDRK-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +CPD0-2190 SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-2190 InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-2190 InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +CPD0-2192 SMILE CCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C48H92O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2192 InChI InChI=1S/C48H93O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-46(50)55-40-44(49)41-57-60(53,54)58-43-45(59-48(52)39-36-33-30-27-24-21-18-15-12-9-6-3)42-56-47(51)38-35-32-29-26-23-20-17-14-11-8-5-2/h44-45,49H,4-43H2,1-3H3,(H,53,54)/p-1/t44-,45+/m0/s1 C48H92O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2192 InChIKey HLSZVIULNVUBQI-YWPUXERESA-M Marvin 26.1 7 2026-09-22 +CPD0-2194 SMILE CCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C42H80O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2194 InChI InChI=1S/C42H81O11P/c1-4-7-10-13-16-19-22-25-28-31-40(44)49-34-38(43)35-51-54(47,48)52-37-39(53-42(46)33-30-27-24-21-18-15-12-9-6-3)36-50-41(45)32-29-26-23-20-17-14-11-8-5-2/h38-39,43H,4-37H2,1-3H3,(H,47,48)/p-1/t38-,39+/m0/s1 C42H80O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2194 InChIKey AJCVDIXUOBZCPE-ZESVVUHVSA-M Marvin 26.1 7 2026-09-22 +CPD0-2195 SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC C60H116O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2195 InChI InChI=1S/C60H117O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)67-52-56(61)53-69-72(65,66)70-55-57(71-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-68-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h56-57,61H,4-55H2,1-3H3,(H,65,66)/p-1/t56-,57+/m0/s1 C60H116O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2195 InChIKey WCMVNCVROQLVSH-JBQXKKLXSA-M Marvin 26.1 7 2026-09-22 +CPD0-2196 SMILE CC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CC C35H61O11PR -1 Marvin 26.1 7 2026-09-22 +CPD0-2197 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C54H104O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2197 InChI InChI=1S/C54H105O11P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-52(56)61-46-50(55)47-63-66(59,60)64-49-51(65-54(58)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-62-53(57)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h50-51,55H,4-49H2,1-3H3,(H,59,60)/p-1/t50-,51+/m0/s1 C54H104O11P -1 Marvin 26.1 7 2026-09-22 +CPD0-2197 InChIKey BSAFHIMUDGXOPA-OKPYTHRESA-M Marvin 26.1 7 2026-09-22 +CPD0-2198 SMILE CCCC\C=C\CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COC([*])=O)OC(=O)CCCCCCCCC\C=C\CCCC C39H69O11PR -1 Marvin 26.1 7 2026-09-22 +CPD0-2200 SMILE CCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C15H29O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2200 InChI InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2/t14-/m1/s1 C15H29O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2200 InChIKey STTKJLVEXMKLNA-CQSZACIVSA-L Marvin 26.1 7 2026-09-22 +CPD0-2202 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCC1CC1CCCCCC C40H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2202 InChI InChI=1S/C40H75O10P/c1-3-5-7-15-21-33-27-35(33)23-17-11-9-13-19-25-39(43)47-31-38(32-49-51(45,46)48-30-37(42)29-41)50-40(44)26-20-14-10-12-18-24-36-28-34(36)22-16-8-6-4-2/h33-38,41-42H,3-32H2,1-2H3,(H,45,46)/p-1/t33?,34?,35?,36?,37-,38+/m0/s1 C40H74O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2202 InChIKey OBXHKDVMOWISFV-GWHWHECRSA-M Marvin 26.1 7 2026-09-22 +CPD0-2204 SMILE CCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2204 InChI InChI=1S/C21H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h7-8,20,23H,2-6,9-19,22H2,1H3,(H,25,26)/b8-7-/t20-/m1/s1 C21H42NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2204 InChIKey MAFRHGZTIOAXEL-WHXUGTBJSA-N Marvin 26.1 7 2026-09-22 +CPD0-2205 SMILE CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-2205 InChI InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/p-5/t19-,20-,21-/m0/s1 C27H40N9O12 -5 Marvin 26.1 7 2026-09-22 +CPD0-2205 InChIKey ZFDAUYPBCXMSBF-ACRUOGEOSA-I Marvin 26.1 7 2026-09-22 +CPD0-2207 SMILE CCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C18H36O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2207 InChI InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)27-17(13-20)15-26-28(23,24)25-14-16(21)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1/t16-,17+/m0/s1 C18H36O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2207 InChIKey NTIFDVWQNKKARU-DLBZAZTESA-M Marvin 26.1 7 2026-09-22 +CPD0-2208 SMILE [O-]C(=O)CCCCCCCCCCCC=C C14H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-2208 InChI InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2H,1,3-13H2,(H,15,16)/p-1 C14H25O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-2208 InChIKey DIGWSCGMTNOSDZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2212 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3N=C(C)[O-])C(CO)OC(O[C@H]3[C@H](CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)[C@H](N=C(C)[O-])[C@@H]3O)[C@H]2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-22 +CPD0-2212 InChI InChI=1S/C74H116N14O39/c1-26(60(104)79-29(4)69(113)114)78-65(109)37-15-12-16-41(71(117)118)88-66(110)38(14-11-13-36(75)70(115)116)87-68(112)40(18-20-48(99)100)85-62(106)28(3)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-27(2)61(105)84-39(67(111)86-37)17-19-47(97)98/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,104)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,106)(H,86,111)(H,87,112)(H,88,110)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17/t26?,27?,28?,29?,30?,31?,36?,37?,38?,39?,40?,41?,43-,44?,45-,46?,49-,50?,51-,52-,53-,54?,55?,56-,57?,58?,59?,72?,73?,74?/m0/s1 C74H99N14O39 -17 Marvin 26.1 7 2026-09-22 +CPD0-2212 InChIKey NWXIFLQOGBWFMT-GKHLBZSRSA-A Marvin 26.1 7 2026-09-22 +CPD0-2213 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]5N=C(C)[O-])[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C(O)=O)C(O)=O C120H171N24O63 -21 Marvin 26.1 7 2026-09-22 +CPD0-2213 InChI InChI=1S/C120H192N24O63/c1-40(94(163)130-46(7)106(175)176)127-103(172)61(25-19-22-58(121)109(181)182)139-73(156)31-28-64(112(187)188)142-97(166)43(4)124-100(169)49(10)194-91-79(136-55(16)153)115-193-39-72(202-115)90(91)207-118-78(135-54(15)152)85(162)87(69(36-147)199-118)204-120-81(138-57(18)155)93(196-51(12)102(171)126-45(6)99(168)144-66(114(191)192)30-33-75(158)141-63(27-21-24-60(123)111(185)186)105(174)129-42(3)96(165)132-48(9)108(179)180)89(71(38-149)201-120)206-117-77(134-53(14)151)84(161)86(68(35-146)198-117)203-119-80(137-56(17)154)92(88(70(37-148)200-119)205-116-76(133-52(13)150)83(160)82(159)67(34-145)197-116)195-50(11)101(170)125-44(5)98(167)143-65(113(189)190)29-32-74(157)140-62(26-20-23-59(122)110(183)184)104(173)128-41(2)95(164)131-47(8)107(177)178/h40-51,58-72,76-93,115-120,145-149,159-162H,19-39,121-123H2,1-18H3,(H,124,169)(H,125,170)(H,126,171)(H,127,172)(H,128,173)(H,129,174)(H,130,163)(H,131,164)(H,132,165)(H,133,150)(H,134,151)(H,135,152)(H,136,153)(H,137,154)(H,138,155)(H,139,156)(H,140,157)(H,141,158)(H,142,166)(H,143,167)(H,144,168)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)/p-21/t40-,41-,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,58-,59-,60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72?,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,115?,116+,117+,118+,119+,120+/m1/s1 C120H171N24O63 -21 Marvin 26.1 7 2026-09-22 +CPD0-2213 InChIKey AHLCCNPHADCHCC-QNKXSTNOSA-A Marvin 26.1 7 2026-09-22 +CPD0-2214 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](O[C@H]%11[C@H](OC[C@H]%12O[C@H](O[C@@H]%13[C@@H](O)[C@H](C)O[C@@H](O[C@H]%14[C@H](O)[C@@H](CO[C@H]%15O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%15O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%14N=C(C)[O-])[C@@H]%13OC(C)=O)[C@H](O)[C@@H](O)[C@@H]%12O)O[C@@H]([C@H](O)CO)[C@@H]%11O)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-2214 InChI InChI=1S/C191H312N4O107P2/c1-73(2)35-25-36-74(3)37-26-38-75(4)39-27-40-76(5)41-28-42-77(6)43-29-44-78(7)45-30-46-79(8)47-31-48-80(9)49-32-50-81(10)51-33-52-82(11)53-34-54-83(12)55-56-265-303(253,254)302-304(255,256)301-175-115(195-91(20)207)160(131(231)111(281-175)72-260-179-144(244)135(235)123(223)103(64-203)277-179)293-191-171(273-95(24)211)164(119(219)87(16)269-191)297-184-148(248)139(239)127(227)107(285-184)68-264-187-167(152(252)156(289-187)99(215)60-199)300-174-114(194-90(19)206)159(130(230)110(280-174)71-259-178-143(243)134(234)122(222)102(63-202)276-178)292-190-170(272-94(23)210)163(118(218)86(15)268-190)296-183-147(247)138(238)126(226)106(284-183)67-263-186-166(151(251)155(288-186)98(214)59-198)299-173-113(193-89(18)205)158(129(229)109(279-173)70-258-177-142(242)133(233)121(221)101(62-201)275-177)291-189-169(271-93(22)209)162(117(217)85(14)267-189)295-182-146(246)137(237)125(225)105(283-182)66-262-185-165(150(250)154(287-185)97(213)58-197)298-172-112(192-88(17)204)157(128(228)108(278-172)69-257-176-141(241)132(232)120(220)100(61-200)274-176)290-188-168(270-92(21)208)161(116(216)84(13)266-188)294-181-145(245)136(236)124(224)104(282-181)65-261-180-149(249)140(240)153(286-180)96(212)57-196/h35,37,39,41,43,45,47,49,51,53,55,84-87,96-191,196-203,212-252H,25-34,36,38,40,42,44,46,48,50,52,54,56-72H2,1-24H3,(H,192,204)(H,193,205)(H,194,206)(H,195,207)(H,253,254)(H,255,256)/p-6/b74-37+,75-39+,76-41-,77-43-,78-45-,79-47-,80-49-,81-51-,82-53-,83-55+/t84-,85-,86-,87-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118-,119-,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132-,133-,134-,135-,136-,137-,138-,139-,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150-,151-,152-,153-,154-,155-,156-,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176-,177-,178-,179-,180+,181+,182+,183+,184+,185+,186+,187+,188-,189-,190-,191-/m0/s1 C191H306N4O107P2 -6 Marvin 26.1 7 2026-09-22 +CPD0-2214 InChIKey RNMNOQBZUYAUDM-XVSOHMJISA-H Marvin 26.1 7 2026-09-22 +CPD0-2215 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(CO)C(O)C(O)C2O)C1O C77H124NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2215 InChI InChI=1S/C77H127NO22P2/c1-50(2)26-16-27-51(3)28-17-29-52(4)30-18-31-53(5)32-19-33-54(6)34-20-35-55(7)36-21-37-56(8)38-22-39-57(9)40-23-41-58(10)42-24-43-59(11)44-25-45-60(12)46-47-92-101(88,89)100-102(90,91)99-75-66(78-62(14)81)72(69(85)65(49-80)95-75)97-77-74(94-63(15)82)73(67(83)61(13)93-77)98-76-71(87)70(86)68(84)64(48-79)96-76/h26,28,30,32,34,36,38,40,42,44,46,61,64-77,79-80,83-87H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,78,81)(H,88,89)(H,90,91)/p-3/b51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-42+,59-44+,60-46+ C77H124NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2215 InChIKey QZKSQRMITRSRFM-QUNHHUOXSA-K Marvin 26.1 7 2026-09-22 +CPD0-2216 SMILE CCCCCCC1CC1CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCC1CC1CCCCCC C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD0-2216 InChI InChI=1S/C39H74NO8P/c1-3-5-7-15-21-33-29-35(33)23-17-11-9-13-19-25-38(41)45-31-37(32-47-49(43,44)46-28-27-40)48-39(42)26-20-14-10-12-18-24-36-30-34(36)22-16-8-6-4-2/h33-37H,3-32,40H2,1-2H3,(H,43,44)/t33?,34?,35?,36?,37-/m1/s1 C39H74NO8P 0 Marvin 26.1 7 2026-09-22 +CPD0-2216 InChIKey FTCITDHJQWUTEF-GGTDZKDPSA-N Marvin 26.1 7 2026-09-22 +CPD0-2217 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC C44H82O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2217 InChI InChI=1S/C44H83O10P/c1-3-5-7-19-25-37-31-39(37)27-21-15-11-9-13-17-23-29-43(47)51-35-42(36-53-55(49,50)52-34-41(46)33-45)54-44(48)30-24-18-14-10-12-16-22-28-40-32-38(40)26-20-8-6-4-2/h37-42,45-46H,3-36H2,1-2H3,(H,49,50)/p-1/t37?,38?,39?,40?,41-,42+/m0/s1 C44H82O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2217 InChIKey ACOSNNHXZDLJJE-HBLNEQHKSA-M Marvin 26.1 7 2026-09-22 +CPD0-2218 SMILE CCCCCCC1CC1CCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCC1CC1CCCCCC C43H82NO8P 0 Marvin 26.1 7 2026-09-22 +CPD0-2218 InChI InChI=1S/C43H82NO8P/c1-3-5-7-19-25-37-33-39(37)27-21-15-11-9-13-17-23-29-42(45)49-35-41(36-51-53(47,48)50-32-31-44)52-43(46)30-24-18-14-10-12-16-22-28-40-34-38(40)26-20-8-6-4-2/h37-41H,3-36,44H2,1-2H3,(H,47,48)/t37?,38?,39?,40?,41-/m1/s1 C43H82NO8P 0 Marvin 26.1 7 2026-09-22 +CPD0-2218 InChIKey MSNPOXZWTBGBJR-CXZGRVSASA-N Marvin 26.1 7 2026-09-22 +CPD0-2219 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(OC2OC(COC3OC(C(O)CO)C(O)C3O)C(O)C(O)C2O)C1O C83H134NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2219 InChI InChI=1S/C83H137NO27P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-102-112(97,98)111-113(99,100)110-80-68(84-63(14)87)77(71(92)66(49-86)105-80)108-83-79(104-64(15)88)78(69(90)62(13)103-83)109-82-74(95)72(93)70(91)67(106-82)50-101-81-75(96)73(94)76(107-81)65(89)48-85/h26,28,30,32,34,36,38,40,42,44,46,62,65-83,85-86,89-96H,16-25,27,29,31,33,35,37,39,41,43,45,47-50H2,1-15H3,(H,84,87)(H,97,98)(H,99,100)/p-3/b52-28+,53-30+,54-32+,55-34+,56-36+,57-38+,58-40+,59-42+,60-44+,61-46+ C83H134NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2219 InChIKey SOZYQWIVOMQYML-KIWKAZHESA-K Marvin 26.1 7 2026-09-22 +CPD0-2220 SMILE CCCCCC\C=C\CCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2220 InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/p-2/b8-7+/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2220 InChIKey LWSYATLSXCUNTB-AQKVLALTSA-L Marvin 26.1 7 2026-09-22 +CPD0-2223 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+] C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2223 InChI InChI=1S/C23H48NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h22,25H,2-21,24H2,1H3,(H,27,28)/t22-/m1/s1 C23H48NO7P 0 Marvin 26.1 7 2026-09-22 +CPD0-2223 InChIKey KIHAGWUUUHJRMS-JOCHJYFZSA-N Marvin 26.1 7 2026-09-22 +CPD0-2224 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2224 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24?,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2224 InChIKey ATVGTMKWKDUCMS-KVLJZHGYSA-I Marvin 26.1 7 2026-09-22 +CPD0-2227 SMILE CCCCCCCCCCCCCCCC=CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2227 InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h18-19,26-28,32-34,38,49-50H,4-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2227 InChIKey NBCCUIHOHUKBMK-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +CPD0-2228 SMILE CCCCCCC=CCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2228 InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h9-10,22-24,28-30,34,45-46H,4-8,11-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2228 InChIKey JPIHVKICKVPFFY-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +CPD0-2229 SMILE CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OC[C@@H](O)CO C24H46O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2229 InChI InChI=1S/C24H47O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)33-23(19-26)21-32-34(29,30)31-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3,(H,29,30)/p-1/b10-9-/t22-,23+/m0/s1 C24H46O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-2229 InChIKey UJUVFUFXJONDDC-SNZQZGEVSA-M Marvin 26.1 7 2026-09-22 +CPD0-2230 SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC C38H69O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2230 InChI InChI=1S/C38H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)47-33-36(34-50-53(45,46)49-32-35(39)31-48-52(42,43)44)51-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39H,3-12,17-34H2,1-2H3,(H,45,46)(H2,42,43,44)/p-3/b15-13-,16-14-/t35-,36+/m0/s1 C38H69O13P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2230 InChIKey PTJJTQQVMKSSOK-NWHZUZAFSA-K Marvin 26.1 7 2026-09-22 +CPD0-2231 SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2231 InChI InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H11N4O10P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2231 InChIKey BKUSIKGSPSFQAC-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +CPD0-2232 SMILE CCCCCCCCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2232 InChI InChI=1S/C37H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,45,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/p-5/t25-,26+,30+,31+,32-,36+/m0/s1 C37H61N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2232 InChIKey DEHLMTDDPWDRDR-BCIKBWLNSA-I Marvin 26.1 7 2026-09-22 +CPD0-2234 SMILE CC1=[O]~[Fe-]2345[O]C(=O)C(CC(=O)N[C@H](C(=O)[O-])CCCCN1[O]2)(CC(=O)N[C@H](C(=O)[O-])CCCCN([O]3)C(C)=[O]~4)[O]5 C22H30FeN4O13 -3 Marvin 26.1 7 2026-09-22 +CPD0-2238 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-2238 InChI InChI=1S/C131H239N2O60P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)178-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)182-120-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)177-97(148)67-61-55-49-43-36-30-24-18-12-6)123(175-80-93-104(153)119(181-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(179-93)193-196(171,172)173)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)180-94(118(120)191-194(165,166)167)81-176-130(128(161)162)74-92(188-131(129(163)164)73-86(140)103(152)114(189-131)89(143)77-136)117(116(190-130)90(144)78-137)186-127-111(160)121(110(159)113(184-127)88(142)76-135)187-126-109(158)107(156)122(192-195(168,169)170)115(185-126)91(145)79-174-125-108(157)105(154)106(155)112(183-125)87(141)75-134/h82-94,101-127,134-145,152-160H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,161,162)(H,163,164)(H2,165,166,167)(H2,168,169,170)(H2,171,172,173)/p-10/t82-,83-,84-,85-,86-,87+,88+,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110-,111+,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122+,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H229N2O60P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-2238 InChIKey OCKKDDJUVZAABC-WTGYBBRTSA-D Marvin 26.1 7 2026-09-22 +CPD0-2239 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-22 +CPD0-2239 InChI InChI=1S/C131H240N2O63P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-98(149)180-85(66-60-54-48-42-35-29-23-17-11-5)72-100(151)184-119-102(133-96(147)71-84(65-59-53-47-41-34-28-22-16-10-4)179-97(148)67-61-55-49-43-36-30-24-18-12-6)123(177-80-93-104(153)118(183-99(150)70-83(139)64-58-52-46-40-33-27-21-15-9-3)101(124(181-93)196-200(173,174)175)132-95(146)69-82(138)63-57-51-45-39-32-26-20-14-8-2)182-94(117(119)193-197(164,165)166)81-178-130(128(160)161)74-92(190-131(129(162)163)73-86(140)103(152)112(191-131)88(142)76-135)116(115(192-130)90(144)78-137)188-127-110(159)120(122(195-199(170,171)172)113(186-127)89(143)77-136)189-126-109(158)107(156)121(194-198(167,168)169)114(187-126)91(145)79-176-125-108(157)105(154)106(155)111(185-125)87(141)75-134/h82-94,101-127,134-145,152-159H,7-81H2,1-6H3,(H,132,146)(H,133,147)(H,160,161)(H,162,163)(H2,164,165,166)(H2,167,168,169)(H2,170,171,172)(H2,173,174,175)/p-12/t82-,83-,84-,85-,86-,87+,88-,89+,90-,91-,92-,93-,94-,101-,102-,103-,104-,105+,106+,107-,108+,109+,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121+,122-,123-,124-,125+,126+,127-,130-,131-/m1/s1 C131H228N2O63P4 -12 Marvin 26.1 7 2026-09-22 +CPD0-2239 InChIKey MVYTXVAKEAWEGM-IMFBCOJGSA-B Marvin 26.1 7 2026-09-22 +CPD0-2240 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-2240 InChI InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-10/t81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104+,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+,117-,118-,119+,120-,123-,124-/m1/s1 C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-2240 InChIKey XNYUHCDJIRFEJF-NWMLCVCTSA-D Marvin 26.1 7 2026-09-22 +CPD0-2241 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-22 +CPD0-2241 InChI InChI=1S/C27H45N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q;+3/p-5/t19-,20-,21-;/m0./s1 C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-22 +CPD0-2241 InChIKey CHDKAVQXEFXPSL-OCIDDWSYSA-I Marvin 26.1 7 2026-09-22 +CPD0-2244 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2244 InChI InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t19-,20+,24+,25+,26-,30+/m0/s1 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2244 InChIKey HIVSMYZAMUNFKZ-PNPVFPMQSA-I Marvin 26.1 7 2026-09-22 +CPD0-2245 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C77H109N15O42 -16 Marvin 26.1 7 2026-09-22 +CPD0-2245 InChI InChI=1S/C77H125N15O42/c1-26(61(106)83-29(4)68(113)114)82-66(111)39(16-12-14-37(78)70(117)118)89-47(101)20-18-41(72(121)122)91-62(107)27(2)80-64(109)31(6)126-59-51(87-35(10)99)74(125)128-45(24-95)57(59)133-76-50(86-34(9)98)55(105)56(44(23-94)130-76)132-77-52(88-36(11)100)60(58(46(25-96)131-77)134-75-49(85-33(8)97)54(104)53(103)43(22-93)129-75)127-32(7)65(110)81-28(3)63(108)92-42(73(123)124)19-21-48(102)90-40(17-13-15-38(79)71(119)120)67(112)84-30(5)69(115)116/h26-32,37-46,49-60,74-77,93-96,103-105,125H,12-25,78-79H2,1-11H3,(H,80,109)(H,81,110)(H,82,111)(H,83,106)(H,84,112)(H,85,97)(H,86,98)(H,87,99)(H,88,100)(H,89,101)(H,90,102)(H,91,107)(H,92,108)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-16/t26-,27+,28+,29-,30-,31-,32-,37-,38-,39+,40+,41-,42-,43-,44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,74+,75+,76+,77?/m1/s1 C77H109N15O42 -16 Marvin 26.1 7 2026-09-22 +CPD0-2245 InChIKey GLPZZXUUUDQACI-DUDIVHCKSA-A Marvin 26.1 7 2026-09-22 +CPD0-2247 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C151H259N2O79P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2247 InChI InChI=1S/C151H272N2O79P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-106(172)211-90(67-61-55-49-43-36-30-24-18-12-5)73-108(174)216-134-110(153-104(170)72-89(66-60-54-48-42-35-29-23-17-11-4)210-105(171)68-62-56-50-44-37-31-25-19-13-6)139(207-84-101-114(178)133(215-107(173)71-88(161)65-59-53-47-41-34-28-22-16-10-3)109(140(213-101)232-236(203,204)205)152-103(169)70-87(160)64-58-52-46-40-33-27-21-15-9-2)214-102(132(134)229-233(194,195)196)85-208-149(146(188)189)76-99(225-151(148(192)193)75-98(113(177)125(226-151)93(164)78-155)224-150(147(190)191)74-91(162)126(129(228-150)95(166)80-157)218-142-120(184)115(179)111(175)86(7)209-142)131(130(227-149)96(167)81-158)221-144-122(186)135(137(230-234(197,198)199)127(219-144)94(165)79-156)223-145-123(187)136(222-143-121(185)116(180)112(176)100(82-159)212-143)138(231-235(200,201)202)128(220-145)97(168)83-206-141-119(183)117(181)118(182)124(217-141)92(163)77-154/h86-102,109-145,154-168,175-187H,8-85H2,1-7H3,(H,152,169)(H,153,170)(H,188,189)(H,190,191)(H,192,193)(H2,194,195,196)(H2,197,198,199)(H2,200,201,202)(H2,203,204,205)/p-13/t86-,87+,88+,89+,90+,91+,92-,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,109+,110+,111-,112+,113+,114+,115+,116-,117-,118-,119-,120+,121+,122-,123-,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141-,142-,143-,144+,145-,149+,150+,151+/m0/s1 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InChI=1S/C39H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-28,32-34,38,47,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-5/t27-,28+,32+,33+,34-,38+/m0/s1 C39H65N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2253 InChIKey WZMAIEGYXCOYSH-SFKGBVSGSA-I Marvin 26.1 7 2026-09-22 +CPD0-2254 SMILE CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C17H33O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2254 InChI InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)/p-2/t16-/m1/s1 C17H33O7P -2 Marvin 26.1 7 2026-09-22 +CPD0-2254 InChIKey FAZBDRGXCKPVJU-MRXNPFEDSA-L Marvin 26.1 7 2026-09-22 +CPD0-2256 SMILE CC([NH3+])C([O-])=NC(CCCC(N=C([O-])CCC(N=C([O-])C(C)[NH3+])C([O-])=O)C([O-])=O)C([O-])=O C18H27N5O9 -4 Marvin 26.1 7 2026-09-22 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C139H239N2O70P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2257 InChIKey HKWVBDGTKAFRJF-SMOKPPPPSA-A Marvin 26.1 7 2026-09-22 +CPD0-2258 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2258 InChI InChI=1S/C157H282N2O84P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-108(178)221-91(67-61-55-49-43-36-30-24-18-12-5)73-110(180)227-139-112(159-106(176)72-90(66-60-54-48-42-35-29-23-17-11-4)220-107(177)68-62-56-50-44-37-31-25-19-13-6)144(216-85-103-117(185)138(226-109(179)71-89(167)65-59-53-47-41-34-28-22-16-10-3)111(145(223-103)243-247(212,213)214)158-105(175)70-88(166)64-58-52-46-40-33-27-21-15-9-2)225-104(137(139)240-244(203,204)205)86-218-155(152(197)198)76-100(236-157(154(201)202)75-99(116(184)130(237-157)94(170)78-161)235-156(153(199)200)74-92(168)131(134(239-156)96(172)80-163)229-148-125(193)118(186)113(181)87(7)219-148)136(135(238-155)97(173)81-164)232-150-127(195)140(142(241-245(206,207)208)132(230-150)95(171)79-162)234-151-128(196)141(233-149-126(194)120(188)115(183)102(224-149)84-217-146-123(191)119(187)114(182)101(82-165)222-146)143(242-246(209,210)211)133(231-151)98(174)83-215-147-124(192)121(189)122(190)129(228-147)93(169)77-160/h87-104,111-151,160-174,181-196H,8-86H2,1-7H3,(H,158,175)(H,159,176)(H,197,198)(H,199,200)(H,201,202)(H2,203,204,205)(H2,206,207,208)(H2,209,210,211)(H2,212,213,214)/p-13/t87-,88+,89+,90+,91+,92+,93-,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120-,121-,122-,123+,124-,125+,126+,127-,128-,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147-,148-,149-,150+,151-,155+,156+,157+/m0/s1 C157H269N2O84P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2258 InChIKey KHKIHAMHCBLKAG-JYIDRQHKSA-A Marvin 26.1 7 2026-09-22 +CPD0-2259 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2259 InChI InChI=1S/C169H302N2O94P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-112(192)239-93(67-61-55-49-43-36-30-24-18-12-5)73-114(194)247-147-116(171-110(190)72-92(66-60-54-48-42-35-29-23-17-11-4)238-111(191)68-62-56-50-44-37-31-25-19-13-6)154(234-86-106-122(200)146(246-113(193)71-91(181)65-59-53-47-41-34-28-22-16-10-3)115(155(243-106)265-269(230,231)232)170-109(189)70-90(180)64-58-52-46-40-33-27-21-15-9-2)245-108(145(147)262-266(221,222)223)88-236-167(164(215)216)76-102(258-169(166(219)220)75-101(121(199)138(259-169)96(184)78-173)257-168(165(217)218)74-94(182)139(142(261-168)98(186)80-175)249-158-132(210)124(202)117(195)89(7)237-158)144(143(260-167)99(187)81-176)252-161-135(213)149(152(263-267(224,225)226)140(250-161)97(185)79-174)255-162-136(214)150(153(264-268(227,228)229)141(251-162)100(188)85-233-157-131(209)127(205)129(207)137(248-157)95(183)77-172)254-160-134(212)148(123(201)107(244-160)87-235-156-130(208)125(203)118(196)103(82-177)240-156)253-163-151(128(206)120(198)105(84-179)242-163)256-159-133(211)126(204)119(197)104(83-178)241-159/h89-108,115-163,172-188,195-214H,8-88H2,1-7H3,(H,170,189)(H,171,190)(H,215,216)(H,217,218)(H,219,220)(H2,221,222,223)(H2,224,225,226)(H2,227,228,229)(H2,230,231,232)/p-13/t89-,90+,91+,92+,93+,94+,95-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,115+,116+,117-,118-,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130+,131-,132+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148-,149+,150+,151+,152+,153+,154+,155+,156+,157-,158-,159-,160-,161+,162-,163-,167+,168+,169+/m0/s1 C169H289N2O94P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2259 InChIKey UEXAUCWUYXEMND-VPWIFIFJSA-A Marvin 26.1 7 2026-09-22 +CPD0-2261 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2261 InChI InChI=1S/C163H292N2O89P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-110(185)230-92(67-61-55-49-43-36-30-24-18-12-5)73-112(187)237-143-114(165-108(183)72-91(66-60-54-48-42-35-29-23-17-11-4)229-109(184)68-62-56-50-44-37-31-25-19-13-6)149(225-85-104-119(192)142(236-111(186)71-90(174)65-59-53-47-41-34-28-22-16-10-3)113(150(233-104)254-258(221,222)223)164-107(182)70-89(173)64-58-52-46-40-33-27-21-15-9-2)235-106(141(143)251-255(212,213)214)87-227-161(158(206)207)76-101(247-163(160(210)211)75-100(118(191)134(248-163)95(177)78-167)246-162(159(208)209)74-93(175)135(138(250-162)97(179)80-169)239-153-128(201)121(194)115(188)88(7)228-153)140(139(249-161)98(180)81-170)242-156-131(204)145(147(252-256(215,216)217)136(240-156)96(178)79-168)245-157-132(205)146(148(253-257(218,219)220)137(241-157)99(181)84-224-152-127(200)124(197)125(198)133(238-152)94(176)77-166)244-155-130(203)144(243-154-129(202)123(196)117(190)103(83-172)232-154)120(193)105(234-155)86-226-151-126(199)122(195)116(189)102(82-171)231-151/h88-106,113-157,166-181,188-205H,8-87H2,1-7H3,(H,164,182)(H,165,183)(H,206,207)(H,208,209)(H,210,211)(H2,212,213,214)(H2,215,216,217)(H2,218,219,220)(H2,221,222,223)/p-13/t88-,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,113+,114+,115-,116-,117+,118+,119+,120+,121+,122-,123-,124-,125-,126+,127-,128+,129+,130+,131-,132-,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144-,145+,146+,147+,148+,149+,150+,151+,152-,153-,154-,155-,156+,157-,161+,162+,163+/m0/s1 C163H279N2O89P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2261 InChIKey XAGXJFJJOGQDDH-MSWHYDLXSA-A Marvin 26.1 7 2026-09-22 +CPD0-2262 SMILE CC([O-])=NC(CCN(O)C(=O)\C=C(/C)CCO)CC(=O)OCC\C(C)=C\C(=O)N(O)CCCC1[NH+]=C([O-])C(CCCN(O)C(=O)\C=C(\C)CCO)N=C1[O-] C35H54N6O13 -2 Marvin 26.1 7 2026-09-22 +CPD0-2262 InChI InChI=1S/C35H56N6O13/c1-23(10-16-42)19-30(45)39(51)13-5-7-28-34(49)38-29(35(50)37-28)8-6-14-40(52)31(46)21-25(3)12-18-54-33(48)22-27(36-26(4)44)9-15-41(53)32(47)20-24(2)11-17-43/h19-21,27-29,42-43,51-53H,5-18,22H2,1-4H3,(H,36,44)(H,37,50)(H,38,49)/p-2/b23-19-,24-20+,25-21+ C35H54N6O13 -2 Marvin 26.1 7 2026-09-22 +CPD0-2262 InChIKey UOAJJXLNFIOBGG-WGRRYVMGSA-L Marvin 26.1 7 2026-09-22 +CPD0-2264 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@]5(C[C@@H](O)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O5)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO[C@H]8OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2264 InChI InChI=1S/C192H344N2O101P4/c1-9-16-23-30-37-44-46-47-49-56-63-69-76-83-128(214)266-107(79-72-65-58-51-40-33-26-19-12-4)86-126(212)193-133-168(275-131(217)85-106(203)78-71-64-57-50-39-32-25-18-11-3)140(224)123(271-177(133)295-299(257,258)259)102-261-176-134(194-127(213)87-108(80-73-66-59-52-41-34-27-20-13-5)267-129(215)82-75-68-61-54-43-36-29-22-15-7)169(276-132(218)88-109(81-74-67-60-53-42-35-28-21-14-6)268-130(216)84-77-70-62-55-48-45-38-31-24-17-10-2)167(292-296(248,249)250)125(274-176)104-264-190(187(242)243)91-119(288-192(189(246)247)90-118(139(223)160(289-192)113(207)94-197)287-191(188(244)245)89-110(204)161(164(291-191)115(209)96-199)279-181-153(237)142(226)135(219)105(8)265-181)166(165(290-190)116(210)97-200)282-184-156(240)171(174(293-297(251,252)253)162(280-184)114(208)95-198)285-185-157(241)172(175(294-298(254,255)256)163(281-185)117(211)100-260-179-151(235)145(229)148(232)158(277-179)111(205)92-195)284-183-155(239)170(141(225)124(273-183)103-262-178-150(234)143(227)136(220)120(98-201)269-178)283-186-173(147(231)137(221)121(99-202)270-186)286-182-154(238)144(228)138(222)122(272-182)101-263-180-152(236)146(230)149(233)159(278-180)112(206)93-196/h105-125,133-186,195-211,219-241H,9-104H2,1-8H3,(H,193,212)(H,194,213)(H,242,243)(H,244,245)(H,246,247)(H2,248,249,250)(H2,251,252,253)(H2,254,255,256)(H2,257,258,259)/p-13/t105-,106+,107+,108+,109+,110+,111-,112-,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,133+,134+,135-,136-,137+,138+,139+,140+,141+,142+,143-,144-,145-,146-,147-,148-,149-,150+,151-,152-,153+,154+,155+,156-,157-,158+,159?,160+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170-,171+,172+,173+,174+,175+,176+,177+,178+,179-,180-,181-,182-,183-,184+,185-,186-,190+,191+,192+/m0/s1 C192H331N2O101P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2264 InChIKey VQLWGPMXDVGIPI-NACBSPIASA-A Marvin 26.1 7 2026-09-22 +CPD0-2265 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD0-2265 InChI InChI=1S/C100H184N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h70-79,85-96,103-110,116-118H,6-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD0-2265 InChIKey LDKYKDQAKNLWER-RLUYZOBBSA-F Marvin 26.1 7 2026-09-22 +CPD0-2266 SMILE CC(OC1C(OC2OC(CO)C(O)C(O)C2N=C(C)[O-])C(CO)OC(OC2C(CO)OC(OC3C(CO)OC4OC5C(CO)OC(OC6C(CO)OC=C(N=C(C)[O-])C6OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C4N=C(C)O)C([O-])=O)C([O-])=NC(C)C([O-])=O)C(N=C(C)[O-])C5O)C(N=C(C)[O-])C2O)C1N=C(C)[O-])C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C111H151N21O59 -24 Marvin 26.1 7 2026-09-22 +CPD0-2266 InChI InChI=1S/C111H175N21O59/c1-38-89(155)128-60(27-30-71(149)150)101(167)131-57(98(164)119-43(6)103(170)171)23-18-24-61(106(176)177)132-92(158)41(4)117-96(162)55(21-16-19-53(112)104(172)173)129-99(165)58(25-28-69(145)146)126-90(156)39(2)116-95(161)46(9)181-88-76(125-52(15)144)111(187-82-65(33-135)183-108(73(79(82)153)122-49(12)141)189-84-64(32-134)178-37-62(120-47(10)139)81(84)179-44(7)93(159)114-38)186-68(36-138)86(88)191-109-74(123-50(13)142)80(154)83(66(34-136)184-109)188-110-75(124-51(14)143)87(85(67(35-137)185-110)190-107-72(121-48(11)140)78(152)77(151)63(31-133)182-107)180-45(8)94(160)115-40(3)91(157)127-59(26-29-70(147)148)100(166)130-56(22-17-20-54(113)105(174)175)97(163)118-42(5)102(168)169/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112-113H2,1-15H3,(H,114,159)(H,115,160)(H,116,161)(H,117,162)(H,118,163)(H,119,164)(H,120,139)(H,121,140)(H,122,141)(H,123,142)(H,124,143)(H,125,144)(H,126,156)(H,127,157)(H,128,155)(H,129,165)(H,130,166)(H,131,167)(H,132,158)(H,145,146)(H,147,148)(H,149,150)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)/p-24 C111H151N21O59 -24 Marvin 26.1 7 2026-09-22 +CPD0-2266 InChIKey NPJMJVATSCHTAI-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2267 SMILE CCC([NH3+])(CCC([O-])=O)C([O-])=O C7H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2267 InChI InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t7-/m0/s1 C7H12NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2267 InChIKey QFYBYZLHPIALCZ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +CPD0-2268 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2268 InChI InChI=1S/C123H202N2O57P2/c1-59(2)29-19-30-60(3)31-20-32-61(4)33-21-34-62(5)35-22-36-63(6)37-23-38-64(7)39-24-40-65(8)41-25-42-66(9)43-26-44-67(10)45-27-46-68(11)47-28-48-69(12)49-50-163-183(155,156)182-184(157,158)181-115-85(125-73(16)131)108(93(143)83(171-115)58-160-117-100(150)95(145)89(139)79(54-129)169-117)177-123-113(167-75(18)133)110(87(137)71(14)165-123)179-120-102(152)97(147)91(141)81(173-120)56-162-121-111(104(154)106(175-121)77(135)52-127)180-114-84(124-72(15)130)107(92(142)82(170-114)57-159-116-99(149)94(144)88(138)78(53-128)168-116)176-122-112(166-74(17)132)109(86(136)70(13)164-122)178-119-101(151)96(146)90(140)80(172-119)55-161-118-103(153)98(148)105(174-118)76(134)51-126/h29,31,33,35,37,39,41,43,45,47,49,70-71,76-123,126-129,134-154H,19-28,30,32,34,36,38,40,42,44,46,48,50-58H2,1-18H3,(H,124,130)(H,125,131)(H,155,156)(H,157,158)/p-4/b60-31+,61-33+,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49+/t70-,71-,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88+,89+,90+,91+,92+,93+,94-,95-,96-,97-,98+,99+,100+,101+,102+,103+,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116-,117-,118+,119+,120+,121+,122-,123-/m0/s1 C123H198N2O57P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2268 InChIKey JLHGQTKMJCQGJD-YBCKUOELSA-J Marvin 26.1 7 2026-09-22 +CPD0-2269 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-22 +CPD0-2269 InChI InChI=1S/C74H120N14O41/c1-25(59(102)87-39(69(116)117)17-19-45(97)85-37(15-11-13-35(75)67(112)113)63(106)79-27(3)65(108)109)77-61(104)29(5)121-57-49(83-33(9)95)71(120)123-43(23-91)55(57)128-73-48(82-32(8)94)53(101)54(42(22-90)125-73)127-74-50(84-34(10)96)58(56(44(24-92)126-74)129-72-47(81-31(7)93)52(100)51(99)41(21-89)124-72)122-30(6)62(105)78-26(2)60(103)88-40(70(118)119)18-20-46(98)86-38(16-12-14-36(76)68(114)115)64(107)80-28(4)66(110)111/h25-30,35-44,47-58,71-74,89-92,99-101,120H,11-24,75-76H2,1-10H3,(H,77,104)(H,78,105)(H,79,106)(H,80,107)(H,81,93)(H,82,94)(H,83,95)(H,84,96)(H,85,97)(H,86,98)(H,87,102)(H,88,103)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-15/t25-,26-,27+,28+,29+,30+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,71-,72-,73-,74?/m0/s1 C74H105N14O41 -15 Marvin 26.1 7 2026-09-22 +CPD0-2269 InChIKey ISMLKUXHUYSTPY-SQRJUPOGSA-A Marvin 26.1 7 2026-09-22 +CPD0-2270 SMILE CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C74H99N14O39 -17 Marvin 26.1 7 2026-09-22 +CPD0-2270 InChI InChI=1S/C74H116N14O39/c1-26-60(104)85-40(18-20-48(99)100)68(112)87-38(66(110)79-29(4)69(113)114)15-12-16-41(71(117)118)88-62(106)28(3)78-65(109)37(14-11-13-36(75)70(115)116)86-67(111)39(17-19-47(97)98)84-61(105)27(2)77-64(108)31(6)121-59-51(83-35(10)96)74(124-46(24-92)58(59)127-72-49(81-33(8)94)53(102)52(101)43(21-89)122-72)125-56-45(23-91)123-73(50(54(56)103)82-34(9)95)126-57-44(22-90)119-25-42(80-32(7)93)55(57)120-30(5)63(107)76-26/h25-31,36-41,43-46,49-59,72-74,89-92,101-103H,11-24,75H2,1-10H3,(H,76,107)(H,77,108)(H,78,109)(H,79,110)(H,80,93)(H,81,94)(H,82,95)(H,83,96)(H,84,105)(H,85,104)(H,86,111)(H,87,112)(H,88,106)(H,97,98)(H,99,100)(H,113,114)(H,115,116)(H,117,118)/p-17 C74H99N14O39 -17 Marvin 26.1 7 2026-09-22 +CPD0-2270 InChIKey KGQATEQHQGANJW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2271 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)C(COC2(CC(OC3(CC(OC4(CC(O)C(O)C(O4)C(O)CO)C([O-])=O)C(OC4OC(C)C(O)C(O)C4O)C(O3)C(O)CO)C([O-])=O)C(OC3OC(C(O)CO)C(OP([O-])([O-])=O)C(OC4OC(C(O)COC5OC(C(O)CO)C(O)C(O)C5O)C(OP([O-])([O-])=O)C(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(COC7OC(C(O)CO)C(O)C(O)C7O)C(O)C(O)C6O)C5O)C4O)C3O)C(O2)C(O)CO)C([O-])=O)O[C@@H](OC[C@H]2OC(OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2271 InChI InChI=1S/C176H314N2O100P4/c1-8-14-20-26-32-38-39-45-51-57-63-69-114(200)251-94(67-61-55-49-43-36-30-24-18-12-5)73-116(202)259-153-118(178-112(198)72-93(66-60-54-48-42-35-29-23-17-11-4)250-113(199)68-62-56-50-44-37-31-25-19-13-6)160(245-87-108-124(208)152(258-115(201)71-92(188)65-59-53-47-41-34-28-22-16-10-3)117(161(254-108)278-282(241,242)243)177-111(197)70-91(187)64-58-52-46-40-33-27-21-15-9-2)257-110(151(153)275-279(232,233)234)89-248-174(171(226)227)75-103(271-176(173(230)231)76-104(270-175(172(228)229)74-95(189)120(204)144(272-175)98(192)79-181)150(148(274-176)101(195)82-184)264-165-137(221)126(210)119(203)90(7)249-165)149(147(273-174)100(194)81-183)265-168-140(224)155(158(276-280(235,236)237)145(262-168)99(193)80-182)268-169-141(225)156(159(277-281(238,239)240)146(263-169)102(196)85-244-163-135(219)129(213)132(216)142(260-163)96(190)77-179)267-167-139(223)154(125(209)109(256-167)88-246-162-134(218)127(211)121(205)105(83-185)252-162)266-170-157(131(215)122(206)106(84-186)253-170)269-166-138(222)128(212)123(207)107(255-166)86-247-164-136(220)130(214)133(217)143(261-164)97(191)78-180/h90-110,117-170,179-196,203-225H,8-89H2,1-7H3,(H,177,197)(H,178,198)(H,226,227)(H,228,229)(H,230,231)(H2,232,233,234)(H2,235,236,237)(H2,238,239,240)(H2,241,242,243)/p-13/t90?,91-,92-,93-,94-,95?,96?,97?,98?,99?,100?,101?,102?,103?,104?,105?,106?,107?,108-,109?,110?,117-,118-,119?,120?,121?,122?,123?,124-,125?,126?,127?,128?,129?,130?,131?,132?,133?,134?,135?,136?,137?,138?,139?,140?,141?,142?,143?,144?,145?,146?,147?,148?,149?,150?,151-,152-,153-,154?,155?,156?,157?,158?,159?,160-,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,174?,175?,176?/m1/s1 C176H301N2O100P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2271 InChIKey SFVRSCGTAWOHDB-JMYCZVSXSA-A Marvin 26.1 7 2026-09-22 +CPD0-2272 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)[O-])[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C68H97N12O39 -13 Marvin 26.1 7 2026-09-22 +CPD0-2272 InChI InChI=1S/C68H110N12O39/c1-23(55(94)79-35(63(106)107)15-17-41(89)77-33(61(102)103)13-9-11-31(69)59(98)99)71-57(96)25(3)111-53-45(75-29(7)87)65(110)113-39(21-83)51(53)118-67-44(74-28(6)86)49(93)50(38(20-82)115-67)117-68-46(76-30(8)88)54(52(40(22-84)116-68)119-66-43(73-27(5)85)48(92)47(91)37(19-81)114-66)112-26(4)58(97)72-24(2)56(95)80-36(64(108)109)16-18-42(90)78-34(62(104)105)14-10-12-32(70)60(100)101/h23-26,31-40,43-54,65-68,81-84,91-93,110H,9-22,69-70H2,1-8H3,(H,71,96)(H,72,97)(H,73,85)(H,74,86)(H,75,87)(H,76,88)(H,77,89)(H,78,90)(H,79,94)(H,80,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/p-13/t23-,24-,25+,26+,31+,32+,33-,34-,35+,36+,37+,38+,39+,40+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,65-,66-,67-,68?/m0/s1 C68H97N12O39 -13 Marvin 26.1 7 2026-09-22 +CPD0-2272 InChIKey LCEXDECLMDTYFT-ZEVGAKEDSA-A Marvin 26.1 7 2026-09-22 +CPD0-2273 SMILE C[C@H](NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C71H107N13O40R4 -4 Marvin 26.1 7 2026-09-22 +CPD0-2274 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C71H101N13O40 -14 Marvin 26.1 7 2026-09-22 +CPD0-2274 InChI InChI=1S/C71H115N13O40/c1-24(57(98)83-37(66(111)112)16-18-43(93)81-35(14-10-12-33(72)63(105)106)61(102)76-26(3)62(103)104)74-59(100)27(4)116-55-47(79-31(8)91)68(115)118-41(22-87)53(55)123-70-46(78-30(7)90)51(97)52(40(21-86)120-70)122-71-48(80-32(9)92)56(54(42(23-88)121-71)124-69-45(77-29(6)89)50(96)49(95)39(20-85)119-69)117-28(5)60(101)75-25(2)58(99)84-38(67(113)114)17-19-44(94)82-36(65(109)110)15-11-13-34(73)64(107)108/h24-28,33-42,45-56,68-71,85-88,95-97,115H,10-23,72-73H2,1-9H3,(H,74,100)(H,75,101)(H,76,102)(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,98)(H,84,99)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)/p-14/t24-,25-,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41+,42+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,68-,69-,70-,71?/m0/s1 C71H101N13O40 -14 Marvin 26.1 7 2026-09-22 +CPD0-2274 InChIKey ZVVBQGOOWXCLIK-MEMPIACWSA-A Marvin 26.1 7 2026-09-22 +CPD0-2275 SMILE Cc1ncc(COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)c(C=O)c1O C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-22 +CPD0-2275 InChI InChI=1S/C18H24N6O18P4/c1-8-13(26)10(3-25)9(2-20-8)4-37-43(29,30)40-45(33,34)42-46(35,36)41-44(31,32)38-5-11-14(27)15(28)18(39-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H2,19,21,22)/p-4/t11-,14-,15-,18-/m1/s1 C18H20N6O18P4 -4 Marvin 26.1 7 2026-09-22 +CPD0-2275 InChIKey GQWHVFNISFUGRD-XKLVTHTNSA-J Marvin 26.1 7 2026-09-22 +CPD0-2276 SMILE CCOC(=O)C[NH3+] C4H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-2276 InChI InChI=1S/C4H9NO2/c1-2-7-4(6)3-5/h2-3,5H2,1H3/p+1 C4H10NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-2276 InChIKey NTNZTEQNFHNYBC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2277 SMILE CC1OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=NC(CCCC(N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C1[O-])C([O-])=O)C([O-])=O)C(N=C(C)[O-])C3O)C2N=C(C)[O-] C68H91N12O37 -15 Marvin 26.1 7 2026-09-22 +CPD0-2277 InChI InChI=1S/C68H106N12O37/c1-24-57(97)77-35(16-18-44(91)92)62(102)80-37(65(107)108)14-10-13-36(64(105)106)79-60(100)33(12-9-11-32(69)63(103)104)78-61(101)34(15-17-43(89)90)76-56(96)25(2)71-59(99)27(4)111-55-47(75-31(8)88)68(114-42(22-84)54(55)117-66-45(73-29(6)86)49(94)48(93)39(19-81)112-66)115-52-41(21-83)113-67(46(50(52)95)74-30(7)87)116-53-40(20-82)109-23-38(72-28(5)85)51(53)110-26(3)58(98)70-24/h23-27,32-37,39-42,45-55,66-68,81-84,93-95H,9-22,69H2,1-8H3,(H,70,98)(H,71,99)(H,72,85)(H,73,86)(H,74,87)(H,75,88)(H,76,96)(H,77,97)(H,78,101)(H,79,100)(H,80,102)(H,89,90)(H,91,92)(H,103,104)(H,105,106)(H,107,108)/p-15 C68H91N12O37 -15 Marvin 26.1 7 2026-09-22 +CPD0-2277 InChIKey IYFHCENFVZTZLO-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2278 SMILE CC(N=C([O-])C(C)N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC2C(OC3OC(CO)C(O)C(O)C3N=C(C)[O-])C(CO)OC(OC3C(CO)OC(OC4C(CO)OC=C(N=C(C)[O-])C4OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C3O)C2N=C(C)[O-])C([O-])=O)C([O-])=O C77H103N15O40 -18 Marvin 26.1 7 2026-09-22 +CPD0-2278 InChI InChI=1S/C77H121N15O40/c1-27(62(108)83-31(5)72(118)119)81-69(115)40-16-13-17-43(74(122)123)92-65(111)30(4)82-68(114)39(15-12-14-38(78)73(120)121)90-70(116)41(18-20-49(101)102)88-64(110)29(3)80-67(113)33(7)126-61-53(87-37(11)100)77(129-48(25-96)60(61)132-75-51(85-35(9)98)55(106)54(105)45(22-93)127-75)130-58-47(24-95)128-76(52(56(58)107)86-36(10)99)131-59-46(23-94)124-26-44(84-34(8)97)57(59)125-32(6)66(112)79-28(2)63(109)89-42(71(117)91-40)19-21-50(103)104/h26-33,38-43,45-48,51-61,75-77,93-96,105-107H,12-25,78H2,1-11H3,(H,79,112)(H,80,113)(H,81,115)(H,82,114)(H,83,108)(H,84,97)(H,85,98)(H,86,99)(H,87,100)(H,88,110)(H,89,109)(H,90,116)(H,91,117)(H,92,111)(H,101,102)(H,103,104)(H,118,119)(H,120,121)(H,122,123)/p-18 C77H103N15O40 -18 Marvin 26.1 7 2026-09-22 +CPD0-2278 InChIKey NQXCJQVWBSGGNW-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2279 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C89H144NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2279 InChI InChI=1S/C89H147NO32P2/c1-52(2)26-16-27-53(3)28-17-29-54(4)30-18-31-55(5)32-19-33-56(6)34-20-35-57(7)36-21-37-58(8)38-22-39-59(9)40-23-41-60(10)42-24-43-61(11)44-25-45-62(12)46-47-112-123(106,107)122-124(108,109)121-85-70(90-64(14)93)82(74(99)69(116-85)51-110-86-78(103)75(100)72(97)67(49-92)115-86)119-89-84(114-65(15)94)83(71(96)63(13)113-89)120-88-79(104)76(101)73(98)68(117-88)50-111-87-80(105)77(102)81(118-87)66(95)48-91/h26,28,30,32,34,36,38,40,42,44,46,63,66-89,91-92,95-105H,16-25,27,29,31,33,35,37,39,41,43,45,47-51H2,1-15H3,(H,90,93)(H,106,107)(H,108,109)/p-3/b53-28+,54-30+,55-32-,56-34-,57-36-,58-38-,59-40-,60-42-,61-44-,62-46+/t63-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75-,76-,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88+,89-/m0/s1 C89H144NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2279 InChIKey NYDKXESIKHJNQU-QMOIQEMSSA-K Marvin 26.1 7 2026-09-22 +CPD0-2280 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](O[C@H]3[C@H](OC[C@H]4O[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](O[C@H]7[C@H](OC[C@H]8O[C@H](O[C@@H]9[C@@H](O)[C@H](C)O[C@@H](O[C@H]%10[C@H](O)[C@@H](CO[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%10N=C(C)[O-])[C@@H]9OC(C)=O)[C@H](O)[C@@H](O)[C@@H]8O)O[C@@H]([C@H](O)CO)[C@@H]7O)[C@@H]6N=C(C)[O-])[C@@H]5OC(C)=O)[C@H](O)[C@@H](O)[C@@H]4O)O[C@@H]([C@H](O)CO)[C@@H]3O)[C@@H]2N=C(C)[O-])[C@H](OC(C)=O)[C@H](O[C@H]2O[C@H](CO[C@@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-2280 InChI InChI=1S/C157H257N3O82P2/c1-66(2)32-22-33-67(3)34-23-35-68(4)36-24-37-69(5)38-25-39-70(6)40-26-41-71(7)42-27-43-72(8)44-28-45-73(9)46-29-47-74(10)48-30-49-75(11)50-31-51-76(12)52-53-214-243(204,205)242-244(206,207)241-145-100(160-82(18)169)134(112(187)97(226-145)65-210-148-122(197)115(190)106(181)91(59-166)223-148)235-157-142(220-85(21)172)137(103(178)79(15)217-157)238-152-125(200)118(193)109(184)94(229-152)62-213-154-139(128(203)131(232-154)88(175)56-163)240-144-99(159-81(17)168)133(111(186)96(225-144)64-209-147-121(196)114(189)105(180)90(58-165)222-147)234-156-141(219-84(20)171)136(102(177)78(14)216-156)237-151-124(199)117(192)108(183)93(228-151)61-212-153-138(127(202)130(231-153)87(174)55-162)239-143-98(158-80(16)167)132(110(185)95(224-143)63-208-146-120(195)113(188)104(179)89(57-164)221-146)233-155-140(218-83(19)170)135(101(176)77(13)215-155)236-150-123(198)116(191)107(182)92(227-150)60-211-149-126(201)119(194)129(230-149)86(173)54-161/h32,34,36,38,40,42,44,46,48,50,52,77-79,86-157,161-166,173-203H,22-31,33,35,37,39,41,43,45,47,49,51,53-65H2,1-21H3,(H,158,167)(H,159,168)(H,160,169)(H,204,205)(H,206,207)/p-5/b67-34+,68-36+,69-38-,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52+/t77-,78-,79-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115-,116-,117-,118-,119+,120+,121+,122+,123+,124+,125+,126+,127-,128-,129-,130-,131-,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146-,147-,148-,149+,150+,151+,152+,153+,154+,155-,156-,157-/m0/s1 C157H252N3O82P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-2280 InChIKey MAEXVFVVTLQJBE-XTNNQTBCSA-I Marvin 26.1 7 2026-09-22 +CPD0-2281 SMILE [O-]C(=O)C[NH2+]CC#C C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-2281 InChI InChI=1S/C5H7NO2/c1-2-3-6-4-5(7)8/h1,6H,3-4H2,(H,7,8) C5H7NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-2281 InChIKey XSJLQGMTIHCDSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2283 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C80H113N16O43 -17 Marvin 26.1 7 2026-09-22 +CPD0-2283 InChI InChI=1S/C80H130N16O43/c1-27(63(110)87-31(5)71(118)119)85-69(116)41(17-13-15-39(81)73(122)123)93-49(105)21-19-43(75(126)127)95-65(112)29(3)83-67(114)33(7)131-61-53(91-37(11)103)77(130)133-47(25-99)59(61)138-79-52(90-36(10)102)57(109)58(46(24-98)135-79)137-80-54(92-38(12)104)62(60(48(26-100)136-80)139-78-51(89-35(9)101)56(108)55(107)45(23-97)134-78)132-34(8)68(115)84-30(4)66(113)96-44(76(128)129)20-22-50(106)94-42(18-14-16-40(82)74(124)125)70(117)86-28(2)64(111)88-32(6)72(120)121/h27-34,39-48,51-62,77-80,97-100,107-109,130H,13-26,81-82H2,1-12H3,(H,83,114)(H,84,115)(H,85,116)(H,86,117)(H,87,110)(H,88,111)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,112)(H,96,113)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-17/t27-,28-,29+,30+,31-,32-,33-,34-,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,77+,78+,79+,80?/m1/s1 C80H113N16O43 -17 Marvin 26.1 7 2026-09-22 +CPD0-2283 InChIKey BZRDVFURLNBERY-PBUZTUFVSA-A Marvin 26.1 7 2026-09-22 +CPD0-2284 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=O C26H37N5O14 -6 Marvin 26.1 7 2026-09-22 +CPD0-2284 InChI InChI=1S/C26H43N5O14/c1-11(28-23(38)12(2)45-21-17(29-13(3)33)10-44-18(9-32)20(21)36)22(37)30-15(7-8-19(34)35)24(39)31-16(26(42)43)6-4-5-14(27)25(40)41/h11-12,14-18,20-21,32,36H,4-10,27H2,1-3H3,(H,28,38)(H,29,33)(H,30,37)(H,31,39)(H,34,35)(H,40,41)(H,42,43)/p-6/t11-,12+,14?,15+,16-,17-,18+,20+,21+/m0/s1 C26H37N5O14 -6 Marvin 26.1 7 2026-09-22 +CPD0-2284 InChIKey KGVLFEPQSVUIRC-FYQNUYSYSA-H Marvin 26.1 7 2026-09-22 +CPD0-2285 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)OC[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=N[C@@H](CCCC([NH3+])C([O-])=O)C([O-])=NC(C)C([O-])=O C29H41N6O15 -7 Marvin 26.1 7 2026-09-22 +CPD0-2285 InChI InChI=1S/C29H48N6O15/c1-12(31-25(42)14(3)50-23-19(33-15(4)37)11-49-20(10-36)22(23)40)24(41)34-18(8-9-21(38)39)27(44)35-17(7-5-6-16(30)29(47)48)26(43)32-13(2)28(45)46/h12-14,16-20,22-23,36,40H,5-11,30H2,1-4H3,(H,31,42)(H,32,43)(H,33,37)(H,34,41)(H,35,44)(H,38,39)(H,45,46)(H,47,48)/p-7/t12-,13?,14+,16?,17-,18+,19-,20+,22+,23+/m0/s1 C29H41N6O15 -7 Marvin 26.1 7 2026-09-22 +CPD0-2285 InChIKey OUWAMZWZTFUVMV-NPLPHQDTSA-G Marvin 26.1 7 2026-09-22 +CPD0-2287 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@H](O[C@H](C)C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C74H105N14O41 -15 Marvin 26.1 7 2026-09-22 +CPD0-2287 InChI 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CC(N=C([O-])C1CCCC(N=C([O-])C(C)N=C([O-])C2CCCC(N=C([O-])C(C)N=C([O-])C(CCCC([NH3+])C([O-])=O)N=C([O-])C(CCC([O-])=O)N=C([O-])C(C)N=C([O-])C(C)OC3C(OC4OC(CO)C(O)C(O)C4N=C(C)[O-])C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC=C(NC(C)=O)C7OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N1)C(N=C(C)[O-])C6O)C(N=C(C)[O-])C5OC(C)C([O-])=NC(C)C([O-])=NC(CCC([O-])=O)C([O-])=N2)C(N=C(C)[O-])C4O)C3N=C(C)[O-])C([O-])=O)C([O-])=O)C([O-])=O C111H148N21O58 -25 Marvin 26.1 7 2026-09-22 +CPD0-2288 InChI InChI=1S/C111H173N21O58/c1-38-89(155)127-59(27-30-71(149)150)102(168)130-56(99(165)118-43(6)103(169)170)22-18-24-61(106(175)176)132-93(159)42(5)117-98(164)55-21-17-23-60(105(173)174)131-92(158)41(4)116-97(163)54(20-16-19-53(112)104(171)172)128-100(166)57(25-28-69(145)146)125-90(156)39(2)114-95(161)45(8)179-87-75(123-51(14)143)110(184-67(35-137)85(87)189-107-72(120-48(11)140)78(152)77(151)63(31-133)181-107)187-83-66(34-136)183-109(74(80(83)154)122-50(13)142)190-86-68(36-138)185-111(76(124-52(15)144)88(86)180-46(9)96(162)115-40(3)91(157)126-58(101(167)129-55)26-29-70(147)148)186-82-65(33-135)182-108(73(79(82)153)121-49(12)141)188-84-64(32-134)177-37-62(119-47(10)139)81(84)178-44(7)94(160)113-38/h37-46,53-61,63-68,72-88,107-111,133-138,151-154H,16-36,112H2,1-15H3,(H,113,160)(H,114,161)(H,115,162)(H,116,163)(H,117,164)(H,118,165)(H,119,139)(H,120,140)(H,121,141)(H,122,142)(H,123,143)(H,124,144)(H,125,156)(H,126,157)(H,127,155)(H,128,166)(H,129,167)(H,130,168)(H,131,158)(H,132,159)(H,145,146)(H,147,148)(H,149,150)(H,169,170)(H,171,172)(H,173,174)(H,175,176)/p-25 C111H148N21O58 -25 Marvin 26.1 7 2026-09-22 +CPD0-2288 InChIKey MOAQLSSYVFCVCB-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2289 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(O)C(O)C1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2289 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(64(74)61(47-71)83-68)84-69-66(76)65(75)63(73)59(13)82-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+ C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2289 InChIKey ORYXFVQODWYDMG-JXWMOMLFSA-K Marvin 26.1 7 2026-09-22 +CPD0-2290 SMILE CC1OC(OC2C(O)C(CO)OC(OP([O-])(=O)OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C2N=C(C)[O-])C(OC(C)=O)C(O)C1O C71H114NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2290 InChI InChI=1S/C71H117NO17P2/c1-49(2)26-16-27-50(3)28-17-29-51(4)30-18-31-52(5)32-19-33-53(6)34-20-35-54(7)36-21-37-55(8)38-22-39-56(9)40-23-41-57(10)42-24-43-58(11)44-25-45-59(12)46-47-83-90(79,80)89-91(81,82)88-70-64(72-61(14)74)68(66(77)63(48-73)86-70)87-71-69(85-62(15)75)67(78)65(76)60(13)84-71/h26,28,30,32,34,36,38,40,42,44,46,60,63-71,73,76-78H,16-25,27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,72,74)(H,79,80)(H,81,82)/p-3/b50-28+,51-30+,52-32+,53-34+,54-36+,55-38+,56-40+,57-42+,58-44+,59-46+ C71H114NO17P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2290 InChIKey WYHMIVUCEAXZMZ-LRILUZMESA-K Marvin 26.1 7 2026-09-22 +CPD0-2292 SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C36H57N7O18R -1 Marvin 26.1 7 2026-09-22 +CPD0-2293 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-22 +CPD0-2293 InChI InChI=1S/C167H301N3O92P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-110(190)237-91(66-60-54-48-42-35-29-23-17-11-5)72-112(192)245-146-114(170-108(188)71-90(65-59-53-47-41-34-28-22-16-10-4)236-109(189)67-61-55-49-43-36-30-24-18-12-6)153(232-85-104-120(198)145(244-111(191)70-89(179)64-58-52-46-40-33-27-21-15-9-3)113(154(240-104)261-265(225,226)227)169-107(187)69-88(178)63-57-51-45-39-32-26-20-14-8-2)243-106(144(146)260-266(228,229)262-158-129(207)115(193)92(168)82-230-158)87-235-166(164(215)216)74-100(255-167(165(217)218)73-93(180)116(194)139(256-167)96(183)77-173)143(142(257-166)98(185)79-175)250-161-135(213)148(151(258-263(219,220)221)140(248-161)97(184)78-174)253-162-136(214)149(152(259-264(222,223)224)141(249-162)99(186)83-231-156-131(209)124(202)127(205)137(246-156)94(181)75-171)252-160-134(212)147(121(199)105(242-160)86-233-155-130(208)122(200)117(195)101(80-176)238-155)251-163-150(126(204)118(196)102(81-177)239-163)254-159-133(211)123(201)119(197)103(241-159)84-234-157-132(210)125(203)128(206)138(247-157)95(182)76-172/h88-106,113-163,171-186,193-214H,7-87,168H2,1-6H3,(H,169,187)(H,170,188)(H,215,216)(H,217,218)(H,228,229)(H2,219,220,221)(H2,222,223,224)(H2,225,226,227)/p-10/t88-,89-,90-,91-,92+,93-,94+,95+,96-,97+,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115+,116-,117+,118-,119-,120-,121-,122+,123+,124+,125+,126+,127+,128+,129-,130-,131+,132+,133-,134-,135+,136+,137-,138?,139-,140-,141-,142-,143-,144-,145-,146-,147+,148-,149-,150-,151-,152-,153-,154-,155+,156+,157+,158-,159-,160-,161-,162+,163-,166-,167-/m1/s1 C167H291N3O92P4 -10 Marvin 26.1 7 2026-09-22 +CPD0-2293 InChIKey BIMZBRJXERRTKJ-IXLZYMIMSA-D Marvin 26.1 7 2026-09-22 +CPD0-2294 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7O[C@H]([C@@H](O)CO[C@H]8O[C@@H](CO)[C@@H](O[C@@H]9O[C@@H]([C@@H](O[C@H]%10O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H]([C@@H](O[C@H]%13O[C@H](C)[C@H](NC(C)=O)[C@H](O[C@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@@H]([C@@H](O[C@H]%16O[C@H](C)[C@H](NC(C)=O)[C@H](O[*])[C@H]%16O)[C@H](O)[C@@H]%15NC(C)=O)C([O-])=O)[C@H](O)[C@H]%14NC(C)=O)[C@H]%13O)[C@H](O)[C@@H]%12NC(C)=O)C([O-])=O)[C@H](O)[C@H]%11NC(C)=O)[C@H]%10O)[C@H](O)[C@@H]9NC(C)=O)C([O-])=O)[C@H](O)[C@H]8NC(C)=O)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C234H389N11O134P4R -13 Marvin 26.1 7 2026-09-22 +CPD0-2295 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C145H249N2O74P4 -13 Marvin 26.1 7 2026-09-22 +CPD0-2295 InChI 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C114H151N22O59 -27 Marvin 26.1 7 2026-09-22 +CPD0-2296 InChIKey UVVIMBIDZMDRCG-UHFFFAOYSA-A Marvin 26.1 7 2026-09-22 +CPD0-2298 SMILE [NH3+][C@@H](NC([O-])=[NH2+])C([O-])=O C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2298 InChI InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1 C3H7N3O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2298 InChIKey VTFWFHCECSOPSX-SFOWXEAESA-N Marvin 26.1 7 2026-09-22 +CPD0-2301 SMILE [I+]1c2ccccc2-c2ccccc12 C12H8I 1 Marvin 26.1 7 2026-09-22 +CPD0-2301 InChI InChI=1S/C12H8I/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H/q+1 C12H8I 1 Marvin 26.1 7 2026-09-22 +CPD0-2301 InChIKey QFXKXRXFBRLLPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2303 SMILE [O-]C(=O)c1cccc(C=O)c1 C8H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2303 InChI InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)/p-1 C8H5O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2303 InChIKey UHDNUPHSDMOGCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2306 SMILE OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN12 C8H15NO5 0 Marvin 26.1 7 2026-09-22 +CPD0-2306 InChI InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4+,5-,6-,7-,8-/m1/s1 C8H15NO5 0 Marvin 26.1 7 2026-09-22 +CPD0-2306 InChIKey AXTGOJVKRHFYBT-XAZAIFFQSA-N Marvin 26.1 7 2026-09-22 +CPD0-2330 SMILE CCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCC C38H70O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2330 InChI InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/p-1/b15-13+,16-14+/t35-,36+/m0/s1 C38H70O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2330 InChIKey GHQNERCMPIDAAU-WFDPYMBVSA-M Marvin 26.1 7 2026-09-22 +CPD0-2331 SMILE [O-]C(=[NH2+])N\C=C/C([O-])=O C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2331 InChI InChI=1S/C4H6N2O3/c5-4(9)6-2-1-3(7)8/h1-2H,(H,7,8)(H3,5,6,9)/p-1/b2-1- C4H5N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2331 InChIKey JDSSVQWHYUVDDF-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 +CPD0-2332 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)ON=C([O-])c2cccc(O)c2O)[C@@H](O)[C@H]1O C17H18N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2332 InChI InChI=1S/C17H19N6O10P/c18-14-10-15(20-5-19-14)23(6-21-10)17-13(27)12(26)9(32-17)4-31-34(29,30)33-22-16(28)7-2-1-3-8(24)11(7)25/h1-3,5-6,9,12-13,17,24-27H,4H2,(H,22,28)(H,29,30)(H2,18,19,20)/p-1/t9-,12-,13-,17-/m1/s1 C17H18N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-2332 InChIKey LEWKVDPDYQQZGN-DMEFTLKTSA-M Marvin 26.1 7 2026-09-22 +CPD0-2336 SMILE C[n+]1ccc(cc1)-c1cc[n+](C)cc1 C12H14N2 2 Marvin 26.1 7 2026-09-22 +CPD0-2336 InChI InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2 C12H14N2 2 Marvin 26.1 7 2026-09-22 +CPD0-2336 InChIKey INFDPOAKFNIJBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2337 SMILE CC1=C(C)C(=O)c2ccccc2C1=O C12H10O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2337 InChI 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[Co+].[CH2]CCCCn1cnc2c(N)ncnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-22 +CPD0-2347 InChI InChI=1S/C62H90N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);6-7H,1-5H2,(H2,11,12,13);/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-22 +CPD0-2347 InChIKey PQKQLAHKYMLJLC-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 +CPD0-2350 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +CPD0-2355 SMILE CCCCCCCC[NH2+]CCCCCCCC C16H36N 1 Marvin 26.1 7 2026-09-22 +CPD0-2355 InChI InChI=1S/C16H35N/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h17H,3-16H2,1-2H3/p+1 C16H36N 1 Marvin 26.1 7 2026-09-22 +CPD0-2355 InChIKey LAWOZCWGWDVVSG-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2356 SMILE [La+3] La 3 Marvin 26.1 7 2026-09-22 +CPD0-2356 InChI InChI=1S/La/q+3 La 3 Marvin 26.1 7 2026-09-22 +CPD0-2356 InChIKey CZMAIROVPAYCMU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2357 SMILE O=Cc1ccco1 C5H4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2357 InChI InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H C5H4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2357 InChIKey HYBBIBNJHNGZAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2358 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1P(O)([O-])=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2358 InChI InChI=1S/C9H14N2O12P2/c12-4-1-5(24(16,17)18)11(9(15)10-4)8-7(14)6(13)3(23-8)2-22-25(19,20)21/h1,3,6-8,13-14H,2H2,(H,10,12,15)(H2,16,17,18)(H2,19,20,21)/p-4/t3-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2358 InChIKey UOHNQAKDCVUDFE-YXZULKJRSA-J Marvin 26.1 7 2026-09-22 +CPD0-2359 SMILE [O-]C(=O)C1[NH+]=C([O-])NC([O-])=[NH+]1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2359 InChI InChI=1S/C4H5N3O4/c8-2(9)1-5-3(10)7-4(11)6-1/h1H,(H,8,9)(H3,5,6,7,10,11)/p-1 C4H4N3O4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2359 InChIKey IRFZLMWJJPULRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2360 SMILE CC(C)c1ccccc1 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD0-2360 InChI InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3 C9H12 0 Marvin 26.1 7 2026-09-22 +CPD0-2360 InChIKey RWGFKTVRMDUZSP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2362 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC12OC1C=CC=C2 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2362 InChI InChI=1S/C29H42N7O18P3S/c1-28(2,23(40)26(41)32-8-6-18(37)31-9-10-58-19(38)11-29-7-4-3-5-17(29)52-29)13-50-57(47,48)54-56(45,46)49-12-16-22(53-55(42,43)44)21(39)27(51-16)36-15-35-20-24(30)33-14-34-25(20)36/h3-5,7,14-17,21-23,27,39-40H,6,8-13H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t16-,17?,21-,22-,23+,27-,29?/m1/s1 C29H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2362 InChIKey ZTMHVINYLDVBNO-FOGVYBFTSA-I Marvin 26.1 7 2026-09-22 +CPD0-2363 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C1/CC=CC=CO1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2363 InChI InChI=1S/C29H42N7O18P3S/c1-29(2,24(40)27(41)32-8-7-19(37)31-9-11-58-20(38)12-17-6-4-3-5-10-49-17)14-51-57(47,48)54-56(45,46)50-13-18-23(53-55(42,43)44)22(39)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-5,10,12,15-16,18,22-24,28,39-40H,6-9,11,13-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-6/b17-12+/t18-,22-,23-,24+,28-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2363 InChIKey ZQZCWPBSHHYCMM-INZOJRBRSA-H Marvin 26.1 7 2026-09-22 +CPD0-2364 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)C\C=C/CC([O-])=O C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2364 InChI InChI=1S/C29H44N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h3-4,14-15,17,22-24,28,42-43H,5-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-6/b4-3-/t17-,22-,23-,24+,28-/m1/s1 C29H38N7O20P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2364 InChIKey IFFFDKYRRUVOFP-KIOIQADTSA-H Marvin 26.1 7 2026-09-22 +CPD0-2365 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C/CCC([O-])=O C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2365 InChI InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h4,6,13-15,20-22,26,39-40H,3,5,7-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b6-4-/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2365 InChIKey ZFXICKRXPZTFPB-FZHFFJAKSA-H Marvin 26.1 7 2026-09-22 +CPD0-2367 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=C(F)C([O-])=NC1=O C9H10FN2O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-2367 InChI InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/p-1/t4-,5-,6-,8-/m1/s1 C9H10FN2O6 -1 Marvin 26.1 7 2026-09-22 +CPD0-2367 InChIKey FHIDNBAQOFJWCA-UAKXSSHOSA-M Marvin 26.1 7 2026-09-22 +CPD0-2368 SMILE CC([NH3+])C=O C3H8NO 1 Marvin 26.1 7 2026-09-22 +CPD0-2368 InChI InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/p-1/t20-,21-,22+,23-,26+,28-/m0/s1 C28H27N2O11 -1 Marvin 26.1 7 2026-09-22 +CPD0-2376 InChIKey SSJQVDUAKDRWTA-CAYKMONMSA-M Marvin 26.1 7 2026-09-22 +CPD0-2377 SMILE Cn1cnc2NC(=[NH2+])N=C(O)c12 C6H8N5O 1 Marvin 26.1 7 2026-09-22 +CPD0-2377 InChI InChI=1S/C6H7N5O/c1-11-2-8-4-3(11)5(12)10-6(7)9-4/h2H,1H3,(H3,7,9,10,12)/p+1 C6H8N5O 1 Marvin 26.1 7 2026-09-22 +CPD0-2377 InChIKey FZWGECJQACGGTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2379 SMILE [NH3+]CCC[NH2+]CCCCN=C([O-])CN=C([O-])[C@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCCC[NH2+]CCC[NH3+])N=C([O-])CC[C@H]([NH3+])C([O-])=O C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2379 InChI InChI=1S/C34H66N12O10S2/c35-11-5-15-39-13-1-3-17-41-29(49)19-43-31(51)25(45-27(47)9-7-23(37)33(53)54)21-57-58-22-26(46-28(48)10-8-24(38)34(55)56)32(52)44-20-30(50)42-18-4-2-14-40-16-6-12-36/h23-26,39-40H,1-22,35-38H2,(H,41,49)(H,42,50)(H,43,51)(H,44,52)(H,45,47)(H,46,48)(H,53,54)(H,55,56)/p-2/t23-,24-,25-,26-/m0/s1 C34H64N12O10S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2379 InChIKey QYJVMWUHVCQMKP-CQJMVLFOSA-L Marvin 26.1 7 2026-09-22 +CPD0-2380 SMILE [O-][Te]([O-])=O O3Te -2 Marvin 26.1 7 2026-09-22 +CPD0-2380 InChI InChI=1S/H2O3Te/c1-4(2)3/h(H2,1,2,3)/p-2 O3Te -2 Marvin 26.1 7 2026-09-22 +CPD0-2380 InChIKey SITVSCPRJNYAGV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-2381 SMILE C[Te]([O-])(=O)=O CH3O3Te -1 Marvin 26.1 7 2026-09-22 +CPD0-2381 InChI InChI=1S/CH4O3Te/c1-5(2,3)4/h1H3,(H,2,3,4)/p-1 CH3O3Te -1 Marvin 26.1 7 2026-09-22 +CPD0-2381 InChIKey DPPANEFZFQYGIG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2383 SMILE Clc1nc[nH]c2ncnc12 C5H3ClN4 0 Marvin 26.1 7 2026-09-22 +CPD0-2383 InChI InChI=1S/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10) C5H3ClN4 0 Marvin 26.1 7 2026-09-22 +CPD0-2383 InChIKey ZKBQDFAWXLTYKS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2399 SMILE OCC(CO)(CO)[NH2+]CC([O-])=O C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD0-2399 InChI InChI=1S/C6H13NO5/c8-2-6(3-9,4-10)7-1-5(11)12/h7-10H,1-4H2,(H,11,12) C6H13NO5 0 Marvin 26.1 7 2026-09-22 +CPD0-2399 InChIKey SEQKRHFRPICQDD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2400 SMILE Cn1cc(C[NH3+])c2c1[N-]C(=[NH2+])N=C2O C8H12N5O 1 Marvin 26.1 7 2026-09-22 +CPD0-2400 InChI InChI=1S/C8H10N5O/c1-13-3-4(2-9)5-6(13)11-8(10)12-7(5)14/h3H,2,9H2,1H3,(H2-,10,11,12,14)/q-1/p+2 C8H13N5O 2 Marvin 26.1 7 2026-09-22 +CPD0-2400 InChIKey INWDUJRMYYPUEF-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD0-2413 SMILE CCCC(=O)Oc1ccc(cc1)[N+]([O-])=O C10H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD0-2413 InChI InChI=1S/C10H11NO4/c1-2-3-10(12)15-9-6-4-8(5-7-9)11(13)14/h4-7H,2-3H2,1H3 C10H11NO4 0 Marvin 26.1 7 2026-09-22 +CPD0-2413 InChIKey DVDUMIQZEUTAGK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2414 SMILE CCC(=O)CO C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2414 InChI InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2414 InChIKey GFAZHVHNLUBROE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2422 SMILE [Na+].[Cl-] ClNa 0 Marvin 26.1 7 2026-09-22 +CPD0-2422 InChI InChI=1S/ClH.Na/h1H;/q;+1/p-1 ClNa 0 Marvin 26.1 7 2026-09-22 +CPD0-2422 InChIKey FAPWRFPIFSIZLT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2430 SMILE [Cl-].OCC[NH+](CCO)CCO C6H16ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-2430 InChI InChI=1S/C6H15NO3.ClH/c8-4-1-7(2-5-9)3-6-10;/h8-10H,1-6H2;1H C6H16ClNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-2430 InChIKey HHLJUSLZGFYWKW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2458 SMILE [O-]C1=[NH+]C=CP([O-])(=O)N1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-2458 InChI InChI=1S/C3H5N2O3P/c6-3-4-1-2-9(7,8)5-3/h1-2H,(H3,4,5,6,7,8)/p-1 C3H4N2O3P -1 Marvin 26.1 7 2026-09-22 +CPD0-2458 InChIKey MMIJDRVRZBDRJA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2459 SMILE OCC[NH+](CCO)CCO C6H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD0-2459 InChI InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2/p+1 C6H16NO3 1 Marvin 26.1 7 2026-09-22 +CPD0-2459 InChIKey GSEJCLTVZPLZKY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD0-2460 SMILE OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO C12H24O11 0 Marvin 26.1 7 2026-09-22 +CPD0-2460 InChI InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1 C12H24O11 0 Marvin 26.1 7 2026-09-22 +CPD0-2460 InChIKey VQHSOMBJVWLPSR-JVCRWLNRSA-N Marvin 26.1 7 2026-09-22 +CPD0-2461 SMILE Nc1nc(O)[nH]c2ncnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-2461 InChI InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-22 +CPD0-2461 InChIKey DRAVOWXCEBXPTN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2462 SMILE 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CC1=CN([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-2549 InChI InChI=1S/C10H18N3O14P3/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t5-,6-,7-,9-/m1/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-2549 InChIKey YIJVOACVHQZMKI-JXOAFFINSA-I Marvin 26.1 7 2026-09-22 +CPD0-2550 SMILE CCN(CCO)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O C16H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2550 InChI InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17+ C16H18N4O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2550 InChIKey FOQABOMYTOFLPZ-ISLYRVAYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2551 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-2551 InChI InChI=1S/C9H15N2O15P3/c12-5-4(2-23-28(19,20)26-29(21,22)25-27(16,17)18)24-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,14,15)/p-4/t4-,5-,6-,7+/m1/s1 C9H11N2O15P3 -4 Marvin 26.1 7 2026-09-22 +CPD0-2551 InChIKey VEWJOCYCKIZKKV-GBNDHIKLSA-J Marvin 26.1 7 2026-09-22 +CPD0-2552 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)c2[N-]C(=[NH2+])N=C([O-])c12 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-2552 InChI InChI=1S/C11H18N5O14P3/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(28-10)2-27-32(23,24)30-33(25,26)29-31(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H6-,12,13,14,19,20,21,22,23,24,25,26)/p-3/t4-,6-,7-,10-/m1/s1 C11H15N5O14P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-2552 InChIKey DKVRNHPCAOHRSI-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +CPD0-2554 SMILE C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +CPD0-2554 InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27+/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +CPD0-2554 InChIKey MEFKEPWMEQBLKI-TYYLHDHTSA-P Marvin 26.1 7 2026-09-22 +CPD0-2555 SMILE CC(C)C[C@H]([NH3+])C([O-])=NCC([O-])=O C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2555 InChI InChI=1S/C8H16N2O3/c1-5(2)3-6(9)8(13)10-4-7(11)12/h5-6H,3-4,9H2,1-2H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1 C8H15N2O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2555 InChIKey LESXFEZIFXFIQR-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +CPD0-2556 SMILE CC1=C(CC([O-])=O)c2cc(F)ccc2\C1=C/c1ccc(cc1)S(C)=O C20H16FO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2556 InChI InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/p-1/b17-9- C20H16FO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-2556 InChIKey MLKXDPUZXIRXEP-MFOYZWKCSA-M Marvin 26.1 7 2026-09-22 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InChI=1S/C29H42N7O18P3S/c1-29(2,23(40)26(41)32-9-8-19(38)31-10-11-58-28(42)16-6-4-3-5-7-17(16)37)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)36-15-35-20-24(30)33-14-34-25(20)36/h3-6,14-15,18,21-23,27,37,39-40H,7-13H2,1-2H3,(H,31,38)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-6/t18-,21-,22-,23+,27-/m1/s1 C29H36N7O18P3S -6 Marvin 26.1 7 2026-09-22 +CPD0-2558 InChIKey YDSDSXNAKPLRMX-SXQYHYLKSA-H Marvin 26.1 7 2026-09-22 +CPD0-2559 SMILE OC1=C(C=CC=CC1)C([O-])=O C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2559 InChI InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(7)8(10)11/h1-4,9H,5H2,(H,10,11)/p-1 C8H7O3 -1 Marvin 26.1 7 2026-09-22 +CPD0-2559 InChIKey FIQAFBCVOCRLKV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2560 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)cc(O)c1 C28H35N7O19P3S -5 Marvin 26.1 7 2026-09-22 +CPD0-2560 InChI 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InChI=1S/C23H31N7O15P2/c1-10(31)23(36)13(44-22(17(23)34)30-9-28-14-18(24)26-8-27-20(14)30)7-42-47(39,40)45-46(37,38)41-6-12-15(32)16(33)21(43-12)29-4-2-3-11(5-29)19(25)35/h2,4-5,8-9,12-13,15-17,21-22,32-34,36H,3,6-7H2,1H3,(H2,25,35)(H,37,38)(H,39,40)(H2,24,26,27)/p-3/t12-,13-,15-,16-,17+,21-,22-,23-/m1/s1 C23H28N7O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2573 InChIKey LIYBTEOJPMOUCZ-SENCXQCDSA-K Marvin 26.1 7 2026-09-22 +CPD0-2575 SMILE [O-]C(=N)c1cc(N2CC2)c(cc1[N+]([O-])=O)[N+]([O-])=O C9H7N4O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2575 InChI InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)/p-1 C9H7N4O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2575 InChIKey WOCXQMCIOTUMJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2576 SMILE [O-][N+](=O)C1=N[N-]c2ccccc2C=C1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-2576 InChI InChI=1S/C9H6N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6H/q-1 C9H6N3O2 -1 Marvin 26.1 7 2026-09-22 +CPD0-2576 InChIKey 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C[C@H](O)[C@H](C)C1OC1C[C@H]1CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H43O9 -1 Marvin 26.1 7 2026-09-22 +CPD0-2581 InChI InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/p-1/b16-13+/t17-,18-,19-,20-,21?,24+,25-,26?/m0/s1 C26H43O9 -1 Marvin 26.1 7 2026-09-22 +CPD0-2581 InChIKey MINDHVHHQZYEEK-DLURDGGASA-M Marvin 26.1 7 2026-09-22 +CPD0-2582 SMILE OC[C@H](O)CC=O C4H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2582 InChI InChI=1S/C4H8O3/c5-2-1-4(7)3-6/h2,4,6-7H,1,3H2/t4-/m1/s1 C4H8O3 0 Marvin 26.1 7 2026-09-22 +CPD0-2582 InChIKey CQSYGAZTCJHVFE-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2583 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])C2COC(O2)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C40H55N8O21 -9 Marvin 26.1 7 2026-09-22 +CPD0-2583 InChI InChI=1S/C40H64N8O21/c1-14(32(55)44-16(3)36(59)60)43-35(58)21(9-7-8-20(41)37(61)62)47-25(52)11-10-22(38(63)64)48-33(56)15(2)42-34(57)17(4)66-31-27(46-19(6)51)39-65-13-24(68-39)30(31)69-40-26(45-18(5)50)29(54)28(53)23(12-49)67-40/h14-17,20-24,26-31,39-40,49,53-54H,7-13,41H2,1-6H3,(H,42,57)(H,43,58)(H,44,55)(H,45,50)(H,46,51)(H,47,52)(H,48,56)(H,59,60)(H,61,62)(H,63,64)/p-9/t14-,15+,16-,17-,20-,21+,22-,23-,24?,26-,27-,28-,29-,30-,31-,39?,40+/m1/s1 C40H55N8O21 -9 Marvin 26.1 7 2026-09-22 +CPD0-2583 InChIKey XHMAKYORQAVSPY-OLNZRLOASA-E Marvin 26.1 7 2026-09-22 +CPD0-2585 SMILE Nc1ncnc2n(cnc12)[C@@H]1[NH2+][C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-2585 InChI InChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(15-10)1-26-30(22,23)28-31(24,25)27-29(19,20)21/h2-4,6-7,10,15,17-18H,1H2,(H,22,23)(H,24,25)(H2,11,12,13)(H2,19,20,21)/p-3/t4-,6-,7-,10+/m1/s1 C10H14N6O12P3 -3 Marvin 26.1 7 2026-09-22 +CPD0-2585 InChIKey DIUUZEDGTJKBMQ-CRKDRTNXSA-K Marvin 26.1 7 2026-09-22 +CPD0-2587 SMILE [O-]S(=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1 C14H7O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2587 InChI InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)/p-1 C14H7O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2587 InChIKey MMNWSHJJPDXKCH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2588 SMILE [O-]S(=O)(=O)c1ccc2C(=O)c3cc(ccc3C(=O)c2c1)S([O-])(=O)=O C14H6O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2588 InChI InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)/p-2 C14H6O8S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2588 InChIKey MSSUFHMGCXOVBZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-2590 SMILE CCC(=O)Oc1cccc2ccccc12 C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2590 InChI InChI=1S/C13H12O2/c1-2-13(14)15-12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3 C13H12O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2590 InChIKey FRXPDEZCWCPLIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2591 SMILE CCCC(=O)Oc1cccc2ccccc12 C14H14O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2591 InChI InChI=1S/C14H14O2/c1-2-6-14(15)16-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10H,2,6H2,1H3 C14H14O2 0 Marvin 26.1 7 2026-09-22 +CPD0-2591 InChIKey XIVJNRXPRQKFRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2595 SMILE CC(O)COC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC(C)O)O[C@H](O[C@@H]4[C@@H](COCC(C)O)O[C@H](O[C@@H]5[C@@H](COCC(C)O)O[C@H](O[C@@H]6[C@@H](COCC(C)O)O[C@H](O[C@@H]7[C@@H](COCC(C)O)O[C@H](O[C@@H]8[C@@H](COCC(C)O)O[C@H](O[C@H]1[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O C63H112O42 0 Marvin 26.1 7 2026-09-22 +CPD0-2595 InChI InChI=1S/C63H112O42/c1-22(64)8-85-15-29-50-36(71)43(78)57(92-29)100-51-30(16-86-9-23(2)65)94-59(45(80)38(51)73)102-53-32(18-88-11-25(4)67)96-61(47(82)40(53)75)104-55-34(20-90-13-27(6)69)98-63(49(84)42(55)77)105-56-35(21-91-14-28(7)70)97-62(48(83)41(56)76)103-54-33(19-89-12-26(5)68)95-60(46(81)39(54)74)101-52-31(17-87-10-24(3)66)93-58(99-50)44(79)37(52)72/h22-84H,8-21H2,1-7H3/t22?,23?,24?,25?,26?,27?,28?,29-,30-,31-,32-,33-,34-,35-,36+,37+,38+,39+,40+,41+,42?,43+,44+,45+,46+,47+,48+,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m1/s1 C63H112O42 0 Marvin 26.1 7 2026-09-22 +CPD0-2595 InChIKey ODLHGICHYURWBS-BSHKJPLBSA-N Marvin 26.1 7 2026-09-22 +CPD0-2596 SMILE CC(C)(CO)[C@@H](O)C([O-])=NCC([O-])=NCCS C10H18N2O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-2596 InChI InChI=1S/C10H20N2O4S/c1-10(2,6-13)8(15)9(16)12-5-7(14)11-3-4-17/h8,13,15,17H,3-6H2,1-2H3,(H,11,14)(H,12,16)/p-2/t8-/m0/s1 C10H18N2O4S -2 Marvin 26.1 7 2026-09-22 +CPD0-2596 InChIKey YKYKPPNTDIEZES-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +CPD0-2597 SMILE C[C@@H](O)[C@@H]1[C@H]2SC([C@H]3CCCO3)=C(N2C1=O)C([O-])=O C12H14NO5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2597 InChI InChI=1S/C12H15NO5S/c1-5(14)7-10(15)13-8(12(16)17)9(19-11(7)13)6-3-2-4-18-6/h5-7,11,14H,2-4H2,1H3,(H,16,17)/p-1/t5-,6-,7+,11-/m1/s1 C12H14NO5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2597 InChIKey HGGAKXAHAYOLDJ-FHZUQPTBSA-M Marvin 26.1 7 2026-09-22 +CPD0-2598 SMILE C[C@@H](O)[C@H]1[C@H]2OC(=C(N2C1=O)C([O-])=O)C(C)(C)CCC[NH3+] C14H22N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2598 InChI InChI=1S/C14H22N2O5/c1-7(17)8-11(18)16-9(13(19)20)10(21-12(8)16)14(2,3)5-4-6-15/h7-8,12,17H,4-6,15H2,1-3H3,(H,19,20)/t7-,8-,12-/m1/s1 C14H22N2O5 0 Marvin 26.1 7 2026-09-22 +CPD0-2598 InChIKey MJNFEDQKHJZAEX-DNSOKLHBSA-N Marvin 26.1 7 2026-09-22 +CPD0-2599 SMILE CC1(C)S[C@@H]2[C@H](\[NH+]=C\N3CCCCCC3)C(=O)N2[C@H]1C([O-])=O C15H23N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD0-2599 InChI InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 C15H23N3O3S 0 Marvin 26.1 7 2026-09-22 +CPD0-2599 InChIKey BWWVAEOLVKTZFQ-ISVUSNJMSA-N Marvin 26.1 7 2026-09-22 +CPD0-2600 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)=C(N2C1=O)C([O-])=O C15H24N4O6S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2600 InChI InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1 C15H24N4O6S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2600 InChIKey AVAACINZEOAHHE-VFZPANTDSA-N Marvin 26.1 7 2026-09-22 +CPD0-2601 SMILE O\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CC[NH2+]C4)C3=O)=C(N2C1=O)C([O-])=O)\C1=NC(=N)S[N-]1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2601 InChI InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22H,1-4,6-7H2,(H5,21,23,24,26,29,32,33,34)/p-2/b8-5+/t10-,12-,18-/m1/s1 C20H20N8O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2601 InChIKey OTPQQGALQMDEDA-RUSDULHSSA-L Marvin 26.1 7 2026-09-22 +CPD0-2602 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[N+]3(C)CCCC3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2602 InChI InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1 C19H24N6O5S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2602 InChIKey HVFLCNVBZFFHBT-ZKDACBOMSA-N Marvin 26.1 7 2026-09-22 +CPD0-2603 SMILE CC(C)CCCC\C=C\C=C/C(/[O-])=N/C1C(C2OC(=O)C(N=C([O-])C(C)N=C([O-])C(CC3CNC(N)N3)N=C(O)CN=C(O)C(N=C(O)C(CO)N=C(O)C(N=C([O-])C(CC3CNC(=[NH2+])N3)N=C([O-])C(CCCNC([O-])=[NH2+])N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(N=C([O-])C(CCC[NH3+])N=C(O)C(N=C(O)C2N=C1O)c1ccc(O)cc1)C(C)O)c1ccc(O)cc1)c1ccc(O)cc1)C(C)O)c1ccc(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c1ccc(O)cc1)C(O)=O C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-22 +CPD0-2603 InChI InChI=1S/C106H135Cl3N26O31/c1-47(2)14-10-8-6-7-9-11-17-72(144)126-83-74(102(162)163)86-84(135-100(83)160)101(161)133-77(51-18-27-59(139)28-19-51)96(156)123-66(15-12-36-110)89(149)127-76(50(5)138)95(155)131-79(53-22-31-61(141)32-23-53)99(159)132-78(52-20-29-60(140)30-21-52)98(158)128-75(49(4)137)94(154)122-67(16-13-37-114-106(113)165)88(148)124-69(42-58-44-117-105(112)120-58)91(151)129-80(55-26-35-71(143)63(107)38-55)97(157)125-70(46-136)92(152)130-81(56-39-64(108)85(146)65(109)40-56)93(153)115-45-73(145)121-68(41-57-43-116-104(111)119-57)90(150)118-48(3)87(147)134-82(103(164)166-86)54-24-33-62(142)34-25-54/h7,9,11,17-35,38-40,47-50,57-58,66-70,74-84,86,104,116,119,136-143,146H,6,8,10,12-16,36-37,41-46,110-111H2,1-5H3,(H,115,153)(H,118,150)(H,121,145)(H,122,154)(H,123,156)(H,124,148)(H,125,157)(H,126,144)(H,127,149)(H,128,158)(H,129,151)(H,130,152)(H,131,155)(H,132,159)(H,133,161)(H,134,147)(H,135,160)(H,162,163)(H3,112,117,120)(H3,113,114,165)/p-8/b9-7+,17-11- C106H127Cl3N26O31 -8 Marvin 26.1 7 2026-09-22 +CPD0-2603 InChIKey AHVMBWOYNNJENM-VBZZJEHLSA-F Marvin 26.1 7 2026-09-22 +CPD0-2604 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=NC2=C([O-])CCC2=O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]2[C@@H](OP([O-])(=O)OC[C@@H](OC\C=C(/C)CC\C=C\C(C)(C)CCC(=C)CC3C(=C)CCCC3(C)C)C([O-])=O)O[C@H](C([O-])=N)[C@@](C)(O)[C@@H]2OC([O-])=N)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C69H100N5O35P -8 Marvin 26.1 7 2026-09-22 +CPD0-2604 InChI InChI=1S/C69H108N5O35P/c1-29(14-11-12-20-67(6,7)22-18-30(2)24-34-31(3)15-13-21-68(34,8)9)19-23-97-40(60(91)92)28-99-110(95,96)109-65-55(56(108-66(71)93)69(10,94)57(107-65)58(70)89)106-62-43(73-33(5)78)46(83)53(39(102-62)27-98-63-50(87)47(84)44(81)37(25-75)100-63)103-61-42(72-32(4)77)45(82)52(38(26-76)101-61)104-64-51(88)48(85)49(86)54(105-64)59(90)74-41-35(79)16-17-36(41)80/h12,19-20,34,37-40,42-57,61-65,75-76,79,81-88,94H,2-3,11,13-18,21-28H2,1,4-10H3,(H2,70,89)(H2,71,93)(H,72,77)(H,73,78)(H,74,90)(H,91,92)(H,95,96)/p-8/b20-12+,29-19+/t34?,37-,38-,39-,40-,42-,43-,44-,45-,46-,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,61+,62+,63-,64-,65-,69+/m1/s1 C69H100N5O35P -8 Marvin 26.1 7 2026-09-22 +CPD0-2604 InChIKey CJEVNOPGHRTYFE-ANXIEQJKSA-F Marvin 26.1 7 2026-09-22 +CPD0-2605 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5N=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C(N=C5[O-])C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(cc3)-c3ccc(Cl)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-22 +CPD0-2605 InChI InChI=1S/C78H82Cl3N9O24/c1-31(2)20-46(83-5)70(101)88-61-63(96)36-11-18-50(44(80)22-36)110-52-24-38-25-53(67(52)114-77-68(66(99)65(98)54(30-91)112-77)113-56-29-78(4,69(100)32(3)109-56)90-40-15-8-34(9-16-40)33-6-13-39(79)14-7-33)111-51-19-12-37(23-45(51)81)64(97)62-75(106)87-60(76(107)108)43-26-41(92)27-49(94)57(43)42-21-35(10-17-48(42)93)58(72(103)89-62)86-73(104)59(38)85-71(102)47(28-55(82)95)84-74(61)105/h6-19,21-27,31-32,46-47,54,56,58-66,68-69,77,83,90-94,96-100H,20,28-30H2,1-5H3,(H2,82,95)(H,84,105)(H,85,102)(H,86,104)(H,87,106)(H,88,101)(H,89,103)(H,107,108)/p-7/t32-,46+,47-,54+,56-,58+,59?,60?,61?,62?,63+,64+,65+,66-,68+,69+,77-,78-/m0/s1 C78H75Cl3N9O24 -7 Marvin 26.1 7 2026-09-22 +CPD0-2605 InChIKey NMUWIHRAGAMWPU-MDQYRELBSA-G Marvin 26.1 7 2026-09-22 +CPD0-2606 SMILE COC(=O)[C@H]1[NH+]=C([O-])[C@H]2N=C([O-])[C@H](N=C([O-])[C@@H]3N=C([O-])[C@H]4N=C([O-])[C@H](N=C([O-])[C@H]([NH3+])c5ccc(O)c(Oc6cc4cc(O)c6C)c5)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@H](C)O2)c5O[C@@H]2O[C@H](COC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc4)c2ccc(O)c(c2)-c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc12 C95H107N8O44 -3 Marvin 26.1 7 2026-09-22 +CPD0-2606 InChI InChI=1S/C95H110N8O44/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126)/p-3/t31-,32-,44+,48+,54+,55-,56+,57+,59+,60+,61-,62+,63-,64+,65-,66-,67-,68+,69+,70+,71-,72+,73+,74-,75+,76-,77-,78+,79-,80+,82+,83+,91?,92-,93+,94-,95-/m0/s1 C95H107N8O44 -3 Marvin 26.1 7 2026-09-22 +CPD0-2606 InChIKey VUOPFFVAZTUEGW-FBMDODLCSA-K Marvin 26.1 7 2026-09-22 +CPD0-2607 SMILE C[NH2+][C@H](CC(C)C)C([O-])=NC1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)C5[NH+]=C([O-])[C@H](N=C([O-])C4N=C([O-])[C@H](CC([O-])=N)N=C1[O-])c1ccc(O)c(c1)-c1c(O)cc(O)cc1C([NH+]=C5[O-])C([O-])=NCCCC[NH3+])c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(Nc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)[C@H](O)[C@H](C)O1)c(Cl)c2 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-22 +CPD0-2607 InChI InChI=1S/C83H93Cl4N11O24/c1-35(2)22-51(90-5)75(109)96-66-68(104)39-10-18-55(49(86)25-39)118-57-27-41-28-58(72(57)122-82-73(71(107)70(106)59(33-99)120-82)121-61-32-83(4,74(108)36(3)117-61)98-42-12-14-44(15-13-42)116-34-37-8-16-47(84)48(85)23-37)119-56-19-11-40(26-50(56)87)69(105)67-81(115)95-65(77(111)91-21-7-6-20-88)46-29-43(100)30-54(102)62(46)45-24-38(9-17-53(45)101)63(78(112)97-67)94-79(113)64(41)93-76(110)52(31-60(89)103)92-80(66)114/h8-19,23-30,35-36,51-52,59,61,63-71,73-74,82,90,98-102,104-108H,6-7,20-22,31-34,88H2,1-5H3,(H2,89,103)(H,91,111)(H,92,114)(H,93,110)(H,94,113)(H,95,115)(H,96,109)(H,97,112)/p-4/t36-,51+,52-,59+,61-,63+,64?,65?,66?,67?,68+,69+,70+,71-,73+,74+,82-,83-/m0/s1 C83H89Cl4N11O24 -4 Marvin 26.1 7 2026-09-22 +CPD0-2607 InChIKey HERRJAUQAVVPSJ-ZSIKAKOMSA-J Marvin 26.1 7 2026-09-22 +CPD0-2608 SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H]([NH3+])c3ccc(O)cc3)C(=O)N2[C@H]1C([O-])=O C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2608 InChI InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/p-1/t9-,10-,11+,14-/m1/s1 C16H18N3O5S -1 Marvin 26.1 7 2026-09-22 +CPD0-2608 InChIKey LSQZJLSUYDQPKJ-NJBDSQKTSA-M Marvin 26.1 7 2026-09-22 +CPD0-2609 SMILE CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N=C([O-])CSc1ccncc1)C2=O)C([O-])=O C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2609 InChI InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-2/t13-,16-/m1/s1 C17H15N3O6S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2609 InChIKey UQLLWWBDSUHNEB-CZUORRHYSA-L Marvin 26.1 7 2026-09-22 +CPD0-2610 SMILE [NH3+][C@@H](C([O-])=N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C([O-])=O)c1ccccc1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-22 +CPD0-2610 InChI InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/p-1/t9-,10-,14-/m1/s1 C15H13ClN3O4S -1 Marvin 26.1 7 2026-09-22 +CPD0-2610 InChIKey QYIYFLOTGYLRGG-GPCCPHFNSA-M Marvin 26.1 7 2026-09-22 +CPD0-2611 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3C[NH2+][C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C([O-])=O C17H25N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD0-2611 InChI InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1 C17H25N3O5S 0 Marvin 26.1 7 2026-09-22 +CPD0-2611 InChIKey DMJNNHOOLUXYBV-PQTSNVLCSA-N Marvin 26.1 7 2026-09-22 +CPD0-2613 SMILE CO\N=C(/C(/[O-])=N/[C@H]1[C@H]2SCC(C[n+]3ccc(cc3)-c3cnco3)=C(N2C1=O)C([O-])=O)\C1=CSC(=[NH2+])N1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2613 InChI InChI=1S/C22H19N7O6S2/c1-34-27-15(13-9-37-22(23)25-13)18(30)26-16-19(31)29-17(21(32)33)12(8-36-20(16)29)7-28-4-2-11(3-5-28)14-6-24-10-35-14/h2-6,9-10,16,20H,7-8H2,1H3,(H3-,23,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1 C22H19N7O6S2 0 Marvin 26.1 7 2026-09-22 +CPD0-2613 InChIKey IWIVCNVLSKNJJS-VLMZJYNESA-N Marvin 26.1 7 2026-09-22 +CPD0-2614 SMILE Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](N=C([O-])Cn2cnnn2)C3=O)C([O-])=O)s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD0-2614 InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/p-2/t9-,12-/m1/s1 C14H12N8O4S3 -2 Marvin 26.1 7 2026-09-22 +CPD0-2614 InChIKey MLYYVTUWGNIJIB-BXKDBHETSA-L Marvin 26.1 7 2026-09-22 +CPD0-2615 SMILE C[C@H](N=C([O-])[C@H](C)N=C([O-])[C@H](CCC1=C(N2[C@H](SC1)[C@H](N=C([O-])C(CCCC[NH3+])N=C([O-])CC[C@H](N=C([O-])[C@@H](C)N=C(C)O)C([O-])=O)C2=O)C([O-])=O)N=C([O-])CC[C@H](N=C(C)[O-])C([O-])=O)C([O-])=O C40H50N10O17S -10 Marvin 26.1 7 2026-09-22 +CPD0-2615 InChI InChI=1S/C40H60N10O17S/c1-17(42-20(4)51)32(56)48-26(39(64)65)12-14-27(53)46-23(8-6-7-15-41)34(58)49-29-35(59)50-30(40(66)67)22(16-68-36(29)50)9-10-24(33(57)43-18(2)31(55)44-19(3)37(60)61)47-28(54)13-11-25(38(62)63)45-21(5)52/h17-19,23-26,29,36H,6-16,41H2,1-5H3,(H,42,51)(H,43,57)(H,44,55)(H,45,52)(H,46,53)(H,47,54)(H,48,56)(H,49,58)(H,60,61)(H,62,63)(H,64,65)(H,66,67)/p-10/t17-,18+,19+,23?,24+,25+,26+,29-,36-/m1/s1 C40H50N10O17S -10 Marvin 26.1 7 2026-09-22 +CPD0-2615 InChIKey PGHIEZVBWKDWSA-SQPYPEPOSA-D Marvin 26.1 7 2026-09-22 +CPD0-2617 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2617 InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11-,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-2617 InChIKey ZOSQFDVXNQFKBY-LPGAPTBISA-K Marvin 26.1 7 2026-09-22 +CPD0-2624 SMILE [O-]c1ccc(CC=O)cc1[N+]([O-])=O C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2624 InChI InChI=1S/C8H7NO4/c10-4-3-6-1-2-8(11)7(5-6)9(12)13/h1-2,4-5,11H,3H2/p-1 C8H6NO4 -1 Marvin 26.1 7 2026-09-22 +CPD0-2624 InChIKey OXYOFULKSNCNRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2628 SMILE CS(=O)(=O)OCCN(CCBr)c1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCCO C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-2628 InChI InChI=1S/C14H19BrN4O9S/c1-29(26,27)28-7-5-17(4-2-15)13-11(14(21)16-3-6-20)8-10(18(22)23)9-12(13)19(24)25/h8-9,20H,2-7H2,1H3,(H,16,21)/p-1 C14H18BrN4O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-2628 InChIKey AZICEEZSDKZDHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-2629 SMILE CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-2629 InChI InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 C27H42NO2 1 Marvin 26.1 7 2026-09-22 +CPD0-2629 InChIKey SIYLLGKDQZGJHK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2630 SMILE CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC C38H80N 1 Marvin 26.1 7 2026-09-22 +CPD0-2630 InChI InChI=1S/C38H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/q+1 C38H80N 1 Marvin 26.1 7 2026-09-22 +CPD0-2630 InChIKey OGQYPPBGSLZBEG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2631 SMILE Nc1ccc(cc1)S(N)(=O)=O C6H8N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD0-2631 InChI InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) C6H8N2O2S 0 Marvin 26.1 7 2026-09-22 +CPD0-2631 InChIKey FDDDEECHVMSUSB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2633 SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(Br)C([O-])=NC1=O C9H10BrN2O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2633 InChI InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/p-1/t5-,6+,7+/m0/s1 C9H10BrN2O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2633 InChIKey WOVKYSAHUYNSMH-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +CPD0-2634 SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H10N5O11P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-2634 InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(26-28(21,22)23)3(25-9)1-24-27(18,19)20/h2-3,5-6,9,16H,1H2,(H6-,11,13,14,17,18,19,20,21,22,23)/q-1/p-4/t3-,5-,6-,9-/m1/s1 C10H10N5O11P2 -5 Marvin 26.1 7 2026-09-22 +CPD0-2634 InChIKey PBYLTNWIEVSZPU-UUOKFMHZSA-J Marvin 26.1 7 2026-09-22 +CPD0-2635 SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@@H](N2C=CC(=N)N=C2[O-])C1(F)F C9H9F2N3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-2635 InChI InChI=1S/C9H14F2N3O13P3/c10-9(11)6(15)4(25-7(9)14-2-1-5(12)13-8(14)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H2,12,13,16)(H2,17,18,19)/p-5/t4-,6-,7-/m1/s1 C9H9F2N3O13P3 -5 Marvin 26.1 7 2026-09-22 +CPD0-2635 InChIKey YMOXEIOKAJSRQX-QPPQHZFASA-I Marvin 26.1 7 2026-09-22 +CPD0-2636 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD0-2636 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4-,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD0-2636 InChIKey HXXFSFRBOHSIMQ-UKFBFLRUSA-L Marvin 26.1 7 2026-09-22 +CPD0-2637 SMILE OC[C@H]1O[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD0-2637 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD0-2637 InChIKey HXXFSFRBOHSIMQ-PHYPRBDBSA-L Marvin 26.1 7 2026-09-22 +CPD0-2640 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@H](O[C@H]3O[C@@H](C)[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O[C@H]5O[C@H]([C@H](O[C@@H]6O[C@@H]7CO[C@](C)(O[C@@H]7[C@H](O)[C@H]6O)C([O-])=O)[C@@H](O)[C@@H]5O)C([O-])=O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H](OC(C)=O)[C@H]2O)[C@@H]1O C96H150O39P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2640 InChI InChI=1S/C96H154O39P2/c1-17-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)50-120-136(115,116)135-137(117,118)134-94-78(109)84(70(101)67(49-98)125-94)130-92-79(110)86(123-65(15)99)81(64(14)122-92)128-89-74(105)71(102)80(63(13)121-89)127-93-77(108)83(69(100)66(48-97)124-93)129-91-76(107)73(104)85(87(132-91)88(111)112)131-90-75(106)72(103)82-68(126-90)51-119-96(16,133-82)95(113)114/h17,29,31,33,35,37,39,41,43,45,47,63-64,66-87,89-94,97-98,100-110H,18-28,30,32,34,36,38,40,42,44,46,48-51H2,1-16H3,(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-4/b52-17-,53-29-,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43+,61-45+,62-47+/t63-,64+,66-,67-,68+,69+,70-,71-,72+,73-,74-,75+,76-,77-,78-,79+,80+,81-,82-,83+,84+,85+,86+,87+,89+,90-,91-,92+,93+,94+,96+/m0/s1 C96H150O39P2 -4 Marvin 26.1 7 2026-09-22 +CPD0-2640 InChIKey SXHPWYMWCDJBMK-OVVBZIDGSA-J Marvin 26.1 7 2026-09-22 +CPD0-2643 SMILE 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C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@H]1O C75H122O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2664 InChI InChI=1S/C75H124O21P2/c1-16-49(2)27-17-28-50(3)29-18-30-51(4)31-19-32-52(5)33-20-34-53(6)35-21-36-54(7)37-22-38-55(8)39-23-40-56(9)41-24-42-57(10)43-25-44-58(11)45-26-46-59(12)48-88-97(84,85)96-98(86,87)95-74-69(83)71(65(79)63(47-76)92-74)94-75-72(91-62(15)77)68(82)70(61(14)90-75)93-73-67(81)66(80)64(78)60(13)89-73/h16,28,30,32,34,36,38,40,42,44,46,60-61,63-76,78-83H,17-27,29,31,33,35,37,39,41,43,45,47-48H2,1-15H3,(H,84,85)(H,86,87)/p-2/b49-16-,50-28-,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42+,58-44+,59-46+/t60-,61-,63+,64+,65+,66+,67-,68+,69+,70+,71-,72-,73-,74+,75-/m0/s1 C75H122O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2664 InChIKey PZRTXOWTSGGTPW-HSWCPGRASA-L Marvin 26.1 7 2026-09-22 +CPD0-2665 SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@H]1O C81H132O26P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2665 InChI 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InChI=1S/C83H136O27P2/c1-51(2)27-17-28-52(3)29-18-30-53(4)31-19-32-54(5)33-20-34-55(6)35-21-36-56(7)37-22-38-57(8)39-23-40-58(9)41-24-42-59(10)43-25-44-60(11)45-26-46-61(12)47-48-99-111(95,96)110-112(97,98)109-82-73(93)77(70(90)67(50-85)104-82)107-81-74(94)78(102-64(15)86)75(63(14)101-81)106-80-72(92)76(68(88)62(13)100-80)108-83-79(103-65(16)87)71(91)69(89)66(49-84)105-83/h27,29,31,33,35,37,39,41,43,45,47,62-63,66-85,88-94H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,95,96)(H,97,98)/p-2/b52-29+,53-31+,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-,61-47-/t62-,63-,66+,67+,68+,69-,70+,71-,72-,73+,74-,75+,76+,77-,78-,79+,80-,81-,82+,83+/m0/s1 C83H134O27P2 -2 Marvin 26.1 7 2026-09-22 +CPD0-2666 InChIKey PATDQQRSHMZINW-VKCJQSMGSA-L Marvin 26.1 7 2026-09-22 +CPD0-2667 SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-2667 InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +CPD0-2667 InChIKey HOVAGTYPODGVJG-IECVIRLLSA-N Marvin 26.1 7 2026-09-22 +CPD0-2673 SMILE C[C@@]12[C@@H]3[C@H]4N([C@H]5C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]6C[C@H]([*])O[C@@H]6COP([O-])(=O)O[C@H]6C[C@@H](O[C@@H]6COP([O-])(=O)O[*])N3C(=O)NC1=O)O5)C(=O)NC(=O)[C@@]24C C25H31N4O23P4R3 -4 Marvin 26.1 7 2026-09-22 +CPD0-2694 SMILE [O-]C1=NC(=O)N(C1)\N=C\c1ccc(o1)[N+]([O-])=O C8H5N4O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2694 InChI InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/p-1/b9-3+ C8H5N4O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-2694 InChIKey NXFQHRVNIOXGAQ-YCRREMRBSA-M Marvin 26.1 7 2026-09-22 +CPD0-2695 SMILE [O-][N+](=O)c1ccco1 C4H3NO3 0 Marvin 26.1 7 2026-09-22 +CPD0-2695 InChI InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H C4H3NO3 0 Marvin 26.1 7 2026-09-22 +CPD0-2695 InChIKey FUBFWTUFPGFHOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-2701 SMILE CC([O-])=N[C@H]([C@@H](O)CC(=O)C([O-])=O)[C@@H](O)[C@H](O)[C@H](O)CO C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +CPD0-2701 InChI InChI=1S/C11H19NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5,7-10,13,15,17-19H,2-3H2,1H3,(H,12,14)(H,20,21)/p-2/t5-,7+,8+,9+,10+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +CPD0-2701 InChIKey KBGAYAKRZNYFFG-BOHATCBPSA-L Marvin 26.1 7 2026-09-22 +CPD0-2705 SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@@H]1O C14H25N2O13P -2 Marvin 26.1 7 2026-09-22 +CPD0-2705 InChI InChI=1S/C14H27N2O13P/c1-4(18)16-8-11(21)12(5(2-17)27-13(8)22)29-14-7(15)10(20)9(19)6(28-14)3-26-30(23,24)25/h5-14,17,19-22H,2-3,15H2,1H3,(H,16,18)(H2,23,24,25)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13?,14+/m1/s1 C14H25N2O13P -2 Marvin 26.1 7 2026-09-22 +CPD0-2705 InChIKey ODQCCOQWIPTREB-UEVOBBHASA-L Marvin 26.1 7 2026-09-22 +CPD0-341 SMILE [O-]C(=N)CCCC[C@@H](CCS)SC(=O)CCC([O-])=O C12H19NO4S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-341 InChI InChI=1S/C12H21NO4S2/c13-10(14)4-2-1-3-9(7-8-18)19-12(17)6-5-11(15)16/h9,18H,1-8H2,(H2,13,14)(H,15,16)/p-2/t9-/m0/s1 C12H19NO4S2 -2 Marvin 26.1 7 2026-09-22 +CPD0-341 InChIKey RJCJWONCSKSHES-VIFPVBQESA-L Marvin 26.1 7 2026-09-22 +CPD0-441 SMILE ON(CCCP(O)([O-])=O)C=O C4H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-441 InChI InChI=1S/C4H10NO5P/c6-4-5(7)2-1-3-11(8,9)10/h4,7H,1-3H2,(H2,8,9,10)/p-1 C4H9NO5P -1 Marvin 26.1 7 2026-09-22 +CPD0-441 InChIKey GJXWDTUCERCKIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD0-621 SMILE [Fe+3].CC([O-])=N[C@@H](CCCN(O)C(=O)\C=C(/C)CCO)C(=O)OCC\C(C)=C\C(=O)N(O)CCC[C@@H]1[NH+]=C([O-])[C@H](CCCN(O)C(=O)\C=C(/C)CCO)N=C1[O-] C35H54FeN6O13 1 Marvin 26.1 7 2026-09-22 +CPD0-621 InChI InChI=1S/C35H56N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43,51-53H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q;+3/p-2/b23-20+,24-21+,25-22+;/t27-,28-,29-;/m0./s1 C35H54FeN6O13 1 Marvin 26.1 7 2026-09-22 +CPD0-621 InChIKey CNQOFHQPFCWVMD-DWZMLRRXSA-L Marvin 26.1 7 2026-09-22 +CPD0-881 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(O)[C@@H]1N=C(C)[O-])C([O-])=O C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD0-881 InChI InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/p-4/t4-,6-,7-,8-,9-,11?/m1/s1 C11H16NO11P -4 Marvin 26.1 7 2026-09-22 +CPD0-881 InChIKey NMEMTQKUEVNSPV-MKFCKLDKSA-J Marvin 26.1 7 2026-09-22 +CPD0-882 SMILE C[C@@H](O[C@H]1[C@H](O)[C@H]2CO[C@H](O2)[C@@H]1N=C(C)[O-])C([O-])=O C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +CPD0-882 InChI InChI=1S/C11H17NO7/c1-4(10(15)16)18-9-7(12-5(2)13)11-17-3-6(19-11)8(9)14/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)(H,15,16)/p-2/t4-,6-,7-,8-,9-,11-/m1/s1 C11H15NO7 -2 Marvin 26.1 7 2026-09-22 +CPD0-882 InChIKey ZFEGYUMHFZOYIY-YVNCZSHWSA-L Marvin 26.1 7 2026-09-22 +CPD0-888 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)O[C@@H]1OC[C@H](N=C[O-])[C@H](O)[C@H]1O C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +CPD0-888 InChI InChI=1S/C61H100NO8P/c1-47(2)23-13-24-48(3)25-14-26-49(4)27-15-28-50(5)29-16-30-51(6)31-17-32-52(7)33-18-34-53(8)35-19-36-54(9)37-20-38-55(10)39-21-40-56(11)41-22-42-57(12)43-44-69-71(66,67)70-61-60(65)59(64)58(45-68-61)62-46-63/h23,25,27,29,31,33,35,37,39,41,43,46,58-61,64-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,62,63)(H,66,67)/p-2/b48-25+,49-27+,50-29-,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-/t58-,59-,60+,61-/m0/s1 C61H98NO8P -2 Marvin 26.1 7 2026-09-22 +CPD0-888 InChIKey KDTATMYQJZYGGT-CRHUQJHVSA-L Marvin 26.1 7 2026-09-22 +CPD0-889 SMILE Nc1ccc(cc1)C(=O)NC(CCC([O-])=O)C([O-])=O C12H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-889 InChI InChI=1S/C12H14N2O5/c13-8-3-1-7(2-4-8)11(17)14-9(12(18)19)5-6-10(15)16/h1-4,9H,5-6,13H2,(H,14,17)(H,15,16)(H,18,19)/p-2 C12H12N2O5 -2 Marvin 26.1 7 2026-09-22 +CPD0-889 InChIKey GADGMZDHLQLZRI-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD0-903 SMILE CCN1C(=O)CCC1=O C6H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-903 InChI InChI=1S/C6H9NO2/c1-2-7-5(8)3-4-6(7)9/h2-4H2,1H3 C6H9NO2 0 Marvin 26.1 7 2026-09-22 +CPD0-903 InChIKey GHAZCVNUKKZTLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-914 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C14H18N7O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-914 InChI InChI=1S/C14H19N7O9S/c15-5(1-7(22)23)13(26)20-31(27,28)29-2-6-9(24)10(25)14(30-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-6,9-10,14,24-25H,1-2,15H2,(H4,16,17,18,20,22,23,26)/p-1/t5-,6+,9+,10+,14+/m0/s1 C14H18N7O9S -1 Marvin 26.1 7 2026-09-22 +CPD0-914 InChIKey KTRGZECBMWZBNK-UFIIOMENSA-M Marvin 26.1 7 2026-09-22 +CPD0-915 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C14H18N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-915 InChI InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/p-1/t5-,6+,9+,10+,13+/m0/s1 C14H18N6O10P -1 Marvin 26.1 7 2026-09-22 +CPD0-915 InChIKey QPBSGQWTJLPZNF-VWJPMABRSA-M Marvin 26.1 7 2026-09-22 +CPD0-916 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)CC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H](O)[C@H]1O C15H20N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-916 InChI InChI=1S/C15H21N6O9P/c16-6(1-9(23)24)7(22)3-31(27,28)29-2-8-11(25)12(26)15(30-8)21-5-20-10-13(17)18-4-19-14(10)21/h4-6,8,11-12,15,25-26H,1-3,16H2,(H,23,24)(H,27,28)(H2,17,18,19)/p-1/t6-,8+,11+,12+,15+/m0/s1 C15H20N6O9P -1 Marvin 26.1 7 2026-09-22 +CPD0-916 InChIKey KMYVNAQFBILXBR-WXGITVOHSA-M Marvin 26.1 7 2026-09-22 +CPD0-918 SMILE [NH3+][C@H](CC1=NCN=C1)C([O-])=NO C6H10N4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-918 InChI InChI=1S/C6H10N4O2/c7-5(6(11)10-12)1-4-2-8-3-9-4/h2,5,12H,1,3,7H2,(H,10,11)/t5-/m1/s1 C6H10N4O2 0 Marvin 26.1 7 2026-09-22 +CPD0-918 InChIKey RCIFJSWDJGTKKQ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +CPD0-919 SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2c[n-]c3c([O-])ncnc23)[C@@H](O)[C@H]1O C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-919 InChI InChI=1S/C15H22N4O15P2/c20-8-5(32-14(10(8)22)19-4-18-7-12(19)16-3-17-13(7)24)1-30-35(26,27)34-36(28,29)31-2-6-9(21)11(23)15(25)33-6/h3-6,8-11,14-15,20-23,25H,1-2H2,(H,26,27)(H,28,29)(H,16,17,24)/p-3/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N4O15P2 -3 Marvin 26.1 7 2026-09-22 +CPD0-919 InChIKey GKBLKKRZILWFNP-KEOHHSTQSA-K Marvin 26.1 7 2026-09-22 +CPD0-920 SMILE CN=C1NC(=O)C(O1)[C@H](C)c1c[nH]c2ccccc12 C14H15N3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-920 InChI InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,15,17,18)/t8-,12?/m1/s1 C14H15N3O2 0 Marvin 26.1 7 2026-09-22 +CPD0-920 InChIKey GNTVWGDQPXCYBV-SZSXPDSJSA-N Marvin 26.1 7 2026-09-22 +CPD0-921 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3R -3 Marvin 26.1 7 2026-09-22 +CPD0-922 SMILE [NH3+][C@@H](Cc1c[nH]c2cccc(F)c12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-922 InChI InChI=1S/C11H11FN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16)/t8-/m0/s1 C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +CPD0-922 InChIKey DEBQMEYEKKWIKC-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +CPD0-923 SMILE [NH3+][C@@H](Cc1ccc(O)c(F)c1)C([O-])=O C9H10FNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-923 InChI InChI=1S/C9H10FNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 C9H10FNO3 0 Marvin 26.1 7 2026-09-22 +CPD0-923 InChIKey VIIAUOZUUGXERI-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +CPD0-925 SMILE [NH3+]C(C([O-])=O)c1ccc(O)cn1 C7H8N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-925 InChI InChI=1S/C7H8N2O3/c8-6(7(11)12)5-2-1-4(10)3-9-5/h1-3,6,10H,8H2,(H,11,12) C7H8N2O3 0 Marvin 26.1 7 2026-09-22 +CPD0-925 InChIKey KKLXYYOAHZVZNI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD0-929 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C117H206N2O45P2 -8 Marvin 26.1 7 2026-09-22 +CPD0-929 InChI 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C130H228N2O56P2 -8 Marvin 26.1 7 2026-09-22 +CPD0-932 InChIKey UMRPQNDYTAXFNB-YQSJXLRCSA-F Marvin 26.1 7 2026-09-22 +CPD0-933 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-933 InChI 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C130H227N2O59P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-933 InChIKey GBPUUSBSBGYHGL-BHDWKBLFSA-D Marvin 26.1 7 2026-09-22 +CPD0-934 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-934 InChI InChI=1S/C137H249N2O65P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-100(156)187-86(66-60-54-48-42-35-29-23-17-11-5)72-102(158)192-124-104(139-98(154)71-85(65-59-53-47-41-34-28-22-16-10-4)186-99(155)67-61-55-49-43-36-30-24-18-12-6)128(184-81-95-107(161)123(191-101(157)70-84(146)64-58-52-46-40-33-27-21-15-9-3)103(129(189-95)204-207(180,181)182)138-97(153)69-83(145)63-57-51-45-39-32-26-20-14-8-2)190-96(122(124)202-205(174,175)176)82-185-136(134(170)171)74-93(199-137(135(172)173)73-87(147)105(159)118(200-137)89(149)76-141)121(120(201-136)91(151)78-143)196-133-115(169)126(127(203-206(177,178)179)119(195-133)90(150)77-142)198-132-114(168)125(197-131-112(166)108(162)106(160)94(79-144)188-131)113(167)117(194-132)92(152)80-183-130-111(165)109(163)110(164)116(193-130)88(148)75-140/h83-96,103-133,140-152,159-169H,7-82H2,1-6H3,(H,138,153)(H,139,154)(H,170,171)(H,172,173)(H2,174,175,176)(H2,177,178,179)(H2,180,181,182)/p-10/t83-,84-,85-,86-,87-,88+,89-,90+,91-,92-,93-,94-,95-,96-,103-,104-,105-,106-,107-,108+,109+,110+,111+,112-,113-,114+,115+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125+,126-,127-,128-,129-,130+,131-,132+,133-,136-,137-/m1/s1 C137H239N2O65P3 -10 Marvin 26.1 7 2026-09-22 +CPD0-934 InChIKey QHKUHEQURQLSFA-OKLJQYPQSA-D Marvin 26.1 7 2026-09-22 +CPD0-935 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C137H238N2O68P4 -12 Marvin 26.1 7 2026-09-22 +CPD0-935 InChI 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2026-09-22 +CPD1F-130 InChI InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 C40H56O2 0 Marvin 26.1 7 2026-09-22 +CPD1F-130 InChIKey JKQXZKUSFCKOGQ-QAYBQHTQSA-N Marvin 26.1 7 2026-09-22 +CPD1F-131 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C C40H56O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-131 InChI InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 C40H56O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-131 InChIKey OFNSUWBAQRCHAV-OYQUVCAXSA-N Marvin 26.1 7 2026-09-22 +CPD1F-132 SMILE 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InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)/p-1/t13-,14+,15+,16+,18+,19-,20-/m1/s1 C20H27O3 -1 Marvin 26.1 7 2026-09-22 +CPD1F-138 InChIKey ZCTUNYRXJKLWPY-LLCOKINKSA-M Marvin 26.1 7 2026-09-22 +CPD1F-139 SMILE C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O C19H23O6 -1 Marvin 26.1 7 2026-09-22 +CPD1F-139 InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O6 -1 Marvin 26.1 7 2026-09-22 +CPD1F-139 InChIKey JLJLRLWOEMWYQK-SNTJWBGVSA-M Marvin 26.1 7 2026-09-22 +CPD1F-140 SMILE C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD1F-140 InChI InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1 C19H23O5 -1 Marvin 26.1 7 2026-09-22 +CPD1F-140 InChIKey OXFPYCSNYOFUCH-AODVQFRNSA-M Marvin 26.1 7 2026-09-22 +CPD1F-2 SMILE CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-2 InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 C13H20O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-2 InChIKey GEWDNTWNSAZUDX-WQMVXFAESA-N Marvin 26.1 7 2026-09-22 +CPD1F-4 SMILE C\C(C=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C=C=C1C(C)(C)CC(O)C[C@@]1(C)O C25H34O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-4 InChI InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23-24(4,5)16-22(27)17-25(23,6)28/h7-14,18,22,27-28H,16-17H2,1-6H3/b8-7+,12-9+,19-10+,20-13+,21-11+/t15?,22?,25-/m1/s1 C25H34O3 0 Marvin 26.1 7 2026-09-22 +CPD1F-4 InChIKey MFDUGTOOXGORRX-ORGLZDQCSA-N Marvin 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InChI=1S/C33H40O20/c1-10-19(37)23(41)27(45)32(48-10)49-13-6-14(36)18-15(7-13)50-29(11-2-4-12(35)5-3-11)30(22(18)40)53-33-28(46)25(43)21(39)17(52-33)9-47-31-26(44)24(42)20(38)16(8-34)51-31/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32-,33-/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-22 +CPD1F-431 InChIKey QFSDWLPMRWDFID-CSNYLUTCSA-N Marvin 26.1 7 2026-09-22 +CPD1F-437 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD1F-437 InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O12 -1 Marvin 26.1 7 2026-09-22 +CPD1F-437 InChIKey OVSQVDMCBVZWGM-QSOFNFLRSA-M Marvin 26.1 7 2026-09-22 +CPD1F-453 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-22 +CPD1F-453 InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15-,17+,18-,21+/m1/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-22 +CPD1F-453 InChIKey JPUKWEQWGBDDQB-QSOFNFLRSA-M Marvin 26.1 7 2026-09-22 +CPD1F-461 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C21H19O10 -1 Marvin 26.1 7 2026-09-22 +CPD1F-461 InChI InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/p-1/t8-,15-,17+,18+,21-/m0/s1 C21H19O10 -1 Marvin 26.1 7 2026-09-22 +CPD1F-461 InChIKey SOSLMHZOJATCCP-AEIZVZFYSA-M Marvin 26.1 7 2026-09-22 +CPD1F-462 SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H30O14 0 Marvin 26.1 7 2026-09-22 +CPD1F-462 InChI InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 C27H30O14 0 Marvin 26.1 7 2026-09-22 +CPD1F-462 InChIKey PUPKKEQDLNREIM-QNSQPKOQSA-N Marvin 26.1 7 2026-09-22 +CPD1F-766 SMILE OC[C@H]1O[C@@H](Oc2cc3c([O-])cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD1F-766 InChI InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/t16-,17-,18+,19-,21-/m1/s1 C21H20O11 0 Marvin 26.1 7 2026-09-22 +CPD1F-766 InChIKey RKWHWFONKJEUEF-GQUPQBGVSA-N Marvin 26.1 7 2026-09-22 +CPD1F-84 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O6 -3 Marvin 26.1 7 2026-09-22 +CPD1F-84 InChI InChI=1S/C20H26O6/c1-10-8-19-9-11(10)4-5-12(19)20(17(25)26)7-3-6-18(2,16(23)24)14(20)13(19)15(21)22/h11-14H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,14-,18-,19+,20-/m1/s1 C20H23O6 -3 Marvin 26.1 7 2026-09-22 +CPD1F-84 InChIKey XOUJCIPAKFLTCI-POPXMCHDSA-K Marvin 26.1 7 2026-09-22 +CPD1F-86 SMILE C[C@]1(CCC[C@]2([C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O)C([O-])=O C20H23O7 -3 Marvin 26.1 7 2026-09-22 +CPD1F-86 InChI InChI=1S/C20H26O7/c1-10-8-18-9-19(10,27)7-4-11(18)20(16(25)26)6-3-5-17(2,15(23)24)13(20)12(18)14(21)22/h11-13,27H,1,3-9H2,2H3,(H,21,22)(H,23,24)(H,25,26)/p-3/t11-,12-,13-,17-,18+,19+,20-/m1/s1 C20H23O7 -3 Marvin 26.1 7 2026-09-22 +CPD1F-86 InChIKey AUKMHZZVLPQAOX-CDNFTCFOSA-K Marvin 26.1 7 2026-09-22 +CPD1F-90 SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1ccc(O)cc1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD1F-90 InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H/p-1 C15H9O6 -1 Marvin 26.1 7 2026-09-22 +CPD1F-90 InChIKey IYRMWMYZSQPJKC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD1F-95 SMILE C[C@@]12CCC[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O C20H26O4 -2 Marvin 26.1 7 2026-09-22 +CPD1F-95 InChI InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)/p-2/t12-,13+,14-,15+,18+,19-,20+/m1/s1 C20H26O4 -2 Marvin 26.1 7 2026-09-22 +CPD1F-95 InChIKey UJFQJDAESQJXTG-UFUZVNNQSA-L Marvin 26.1 7 2026-09-22 +CPD1F-96 SMILE C[C@]1(CCC[C@@]2(C=O)[C@@H]3CC[C@]4(O)C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H24O6 -2 Marvin 26.1 7 2026-09-22 +CPD1F-96 InChI InChI=1S/C20H26O6/c1-11-8-19-9-20(11,26)7-4-12(19)18(10-21)6-3-5-17(2,16(24)25)14(18)13(19)15(22)23/h10,12-14,26H,1,3-9H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14+,17+,18+,19-,20-/m0/s1 C20H24O6 -2 Marvin 26.1 7 2026-09-22 +CPD1F-96 InChIKey VNCQCPQAMDQEBY-YTJHIPEWSA-L Marvin 26.1 7 2026-09-22 +CPD1F-97 SMILE C[C@]1(CCC[C@@]2(CO)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)[C@H]([C@H]12)C([O-])=O)C([O-])=O C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD1F-97 InChI InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2/t12-,13+,14-,15-,18-,19-,20+/m1/s1 C20H26O5 -2 Marvin 26.1 7 2026-09-22 +CPD1F-97 InChIKey TZGXVFYTKTWKCU-CXXOJBQZSA-L Marvin 26.1 7 2026-09-22 +CPD1F-98 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H60 0 Marvin 26.1 7 2026-09-22 +CPD1F-98 InChI InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H60 0 Marvin 26.1 7 2026-09-22 +CPD1F-98 InChIKey BIWLELKAFXRPDE-WTXAYMOSSA-N Marvin 26.1 7 2026-09-22 +CPD1G-0 SMILE N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C12H23NO10 0 Marvin 26.1 7 2026-09-22 +CPD1G-0 InChI InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8+,9-,10-,11-,12-/m1/s1 C12H23NO10 0 Marvin 26.1 7 2026-09-22 +CPD1G-0 InChIKey HEPUIGACZYVUCD-LFIKJOHQSA-N Marvin 26.1 7 2026-09-22 +CPD1G-1 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +CPD1G-1 InChI InChI=1S/C14H25NO11/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)26-13-11(23)9(21)8(20)10(22)12(13)24/h4-14,16,18-24H,2H2,1H3,(H,15,17)/p-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C14H24NO11 -1 Marvin 26.1 7 2026-09-22 +CPD1G-1 InChIKey MRKTUVZZZRUSQR-JPUVNKLSSA-M Marvin 26.1 7 2026-09-22 +CPD1G-105 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C126H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-105 InChI InChI=1S/C126H235O12P/c1-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-40-47-53-59-65-71-77-101-118(125(131)135-107-121-122(128)123(129)124(130)126(137-121)138-139(132,133)136-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)119(127)102-78-72-66-60-54-48-41-37-39-45-51-57-63-69-75-99-116-106-117(116)100-76-70-64-58-52-46-42-43-49-55-61-67-73-79-103-120(134-12)115(11)98-74-68-62-56-50-44-38-30-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-124,126-130H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,132,133)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119-,120?,121-,122-,123+,124+,126-/m1/s1 C126H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-105 InChIKey PJQBWOHRXQEQKM-RRWWVROBSA-M Marvin 26.1 7 2026-09-22 +CPD1G-106 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H236O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-106 InChI InChI=1S/C127H237O12P/c1-14-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-41-47-53-59-65-71-77-101-118(126(132)136-107-122-123(129)124(130)125(131)127(138-122)139-140(133,134)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)120(128)102-78-72-66-60-54-48-43-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-45-42-49-55-61-67-73-79-103-121(135-13)116(12)99-75-69-63-57-51-44-40-31-29-27-25-23-21-19-17-15-2/h86,88,90,92,94,96,104,115-125,127-131H,14-85,87,89,91,93,95,97-103,105-107H2,1-13H3,(H,133,134)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,120-,121?,122-,123-,124+,125+,127-/m1/s1 C127H236O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-106 InChIKey GQSQYUYELIDBDZ-YFMHTUOESA-M Marvin 26.1 7 2026-09-22 +CPD1G-107 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-107 InChI InChI=1S/C127H235O12P/c1-12-14-16-18-20-22-24-26-28-30-31-32-33-34-37-41-48-54-60-66-72-78-102-119(126(133)136-108-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-106-105-115(10)98-86-97-114(9)96-85-95-113(8)94-84-93-112(7)92-83-91-111(6)90-82-89-110(5)88-81-87-109(3)4)121(129)104-80-74-68-62-56-50-42-38-35-36-40-46-52-58-64-70-76-100-117-107-118(117)101-77-71-65-59-53-47-43-44-49-55-61-67-73-79-103-120(128)116(11)99-75-69-63-57-51-45-39-29-27-25-23-21-19-17-15-13-2/h87,89,91,93,95,97,105,116-119,121-125,127,129-132H,12-86,88,90,92,94,96,98-104,106-108H2,1-11H3,(H,134,135)/p-1/b110-89+,111-91+,112-93+,113-95+,114-97+,115-105+/t116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-107 InChIKey FTCCDGNTXYYXNP-RPCFBLFISA-M Marvin 26.1 7 2026-09-22 +CPD1G-108 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C127H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-108 InChI InChI=1S/C127H235O12P/c1-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-39-47-53-59-65-71-77-101-118(126(133)136-107-122-123(130)124(131)125(132)127(138-122)139-140(134,135)137-105-104-114(10)97-85-96-113(9)95-84-94-112(8)93-83-92-111(7)91-82-90-110(6)89-81-88-109(5)87-80-86-108(3)4)121(129)103-79-73-67-61-55-49-43-41-46-52-58-64-70-76-100-117-106-119(117)115(11)98-74-68-62-56-50-44-40-42-48-54-60-66-72-78-102-120(128)116(12)99-75-69-63-57-51-45-38-28-26-24-22-20-18-16-14-2/h86,88,90,92,94,96,104,115-119,121-125,127,129-132H,13-85,87,89,91,93,95,97-103,105-107H2,1-12H3,(H,134,135)/p-1/b109-88+,110-90+,111-92+,112-94+,113-96+,114-104+/t115?,116?,117?,118?,119?,121-,122-,123-,124+,125+,127-/m1/s1 C127H234O12P -1 Marvin 26.1 7 2026-09-22 +CPD1G-108 InChIKey AZSAIEGAPPSBOH-UDBUZGKZSA-M Marvin 26.1 7 2026-09-22 +CPD1G-120 SMILE [NH3+][C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +CPD1G-120 InChI InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 C15H28N2O11S 0 Marvin 26.1 7 2026-09-22 +CPD1G-120 InChIKey ZGXSCMBZZVXWGF-BSEFFJTHSA-N Marvin 26.1 7 2026-09-22 +CPD1G-121 SMILE CC([O-])=N[C@@H](CSC=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H28N2O13S -2 Marvin 26.1 7 2026-09-22 +CPD1G-121 InChI InChI=1S/C18H30N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h4,6-16,18,21,24-30H,2-3H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H28N2O13S -2 Marvin 26.1 7 2026-09-22 +CPD1G-121 InChIKey JFPVMCRFDBEEHF-QFVXKRNMSA-L Marvin 26.1 7 2026-09-22 +CPD1G-124 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C62H112N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD1G-124 InChI InChI=1S/C62H112N5O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-26-31-36-41-51-46-53(51)43-38-33-28-24-25-29-34-39-44-54-47-52(54)42-37-32-27-22-19-16-13-11-14-17-20-23-30-35-40-45-56(68)75-76(71,72)73-48-55-58(69)59(70)62(74-55)67-50-66-57-60(63)64-49-65-61(57)67/h49-55,58-59,62,69-70H,2-48H2,1H3,(H,71,72)(H2,63,64,65)/t51?,52?,53?,54?,55-,58-,59-,62-/m1/s1 C62H112N5O8P 0 Marvin 26.1 7 2026-09-22 +CPD1G-124 InChIKey WEZKVQUDSKEODW-VMDFNRFRSA-N Marvin 26.1 7 2026-09-22 +CPD1G-130 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C27H38N4O14S -2 Marvin 26.1 7 2026-09-22 +CPD1G-130 InChI InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/p-2/t12-,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,27+/m0/s1 C27H38N4O14S -2 Marvin 26.1 7 2026-09-22 +CPD1G-130 InChIKey DUKFQTJTBSIGQL-JHRDNDSMSA-L Marvin 26.1 7 2026-09-22 +CPD1G-1344 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H172O13 0 Marvin 26.1 7 2026-09-22 +CPD1G-1344 InChI InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H172O13 0 Marvin 26.1 7 2026-09-22 +CPD1G-1344 InChIKey HASPJLRXBAGTID-BGZCIIMLSA-N Marvin 26.1 7 2026-09-22 +CPD1G-1345 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1345 InChI InChI=1S/C97H188O14/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(106)108-80-88-90(101)92(103)94(105)97(110-88)111-96-93(104)91(102)89(100)87(79-98)109-96)85(99)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(107-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-105H,5-80H2,1-4H3/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1345 InChIKey BRQKYADGWZGFAR-ZVNWTMLTSA-N Marvin 26.1 7 2026-09-22 +CPD1G-1346 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H190O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1346 InChI InChI=1S/C98H190O14/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(107)109-80-89-91(102)93(104)95(106)98(111-89)112-97-94(105)92(103)90(101)88(79-99)110-97)86(100)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(108-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-106H,6-80H2,1-5H3/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H190O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1346 InChIKey AMROMUFVHNPOEQ-BZZONOHYSA-N Marvin 26.1 7 2026-09-22 +CPD1G-1353 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1353 InChI InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1353 InChIKey WPVQFTORCFMMCP-WBSUMZSHSA-N Marvin 26.1 7 2026-09-22 +CPD1G-1354 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1354 InChI InChI=1S/C98H188O14/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(108)109-80-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(79-99)110-97)87(101)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(100)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-99,101-107H,5-80H2,1-4H3/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H188O14 0 Marvin 26.1 7 2026-09-22 +CPD1G-1354 InChIKey ZHIKIEYTXXJMOG-UQWWGAJESA-N Marvin 26.1 7 2026-09-22 +CPD1G-1531 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C83H159O7R 0 Marvin 26.1 7 2026-09-22 +CPD1G-1532 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C90H175O8R 0 Marvin 26.1 7 2026-09-22 +CPD1G-1533 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H177O8R 0 Marvin 26.1 7 2026-09-22 +CPD1G-1534 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8R 0 Marvin 26.1 7 2026-09-22 +CPD1G-1535 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C91H175O8R 0 Marvin 26.1 7 2026-09-22 +CPD1G-159 SMILE CC1=C(C)C(=O)N2N1C(CBr)=C(C)C2=O C10H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +CPD1G-159 InChI InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 C10H11BrN2O2 0 Marvin 26.1 7 2026-09-22 +CPD1G-159 InChIKey AHEWZZJEDQVLOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD1G-185 SMILE CC([O-])=N[C@@H](CSCC1=C(C)C(=O)N2N1C(C)=C(C)C2=O)C([O-])=O C15H17N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD1G-185 InChI InChI=1S/C15H19N3O5S/c1-7-9(3)17-12(8(2)14(21)18(17)13(7)20)6-24-5-11(15(22)23)16-10(4)19/h11H,5-6H2,1-4H3,(H,16,19)(H,22,23)/p-2/t11-/m0/s1 C15H17N3O5S -2 Marvin 26.1 7 2026-09-22 +CPD1G-185 InChIKey OCWISULNZLQXBL-NSHDSACASA-L Marvin 26.1 7 2026-09-22 +CPD1G-2 SMILE CC([O-])=N[C@@H](CS)C([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C17H28N2O12S -2 Marvin 26.1 7 2026-09-22 +CPD1G-2 InChI InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/p-2/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 C17H28N2O12S -2 Marvin 26.1 7 2026-09-22 +CPD1G-2 InChIKey MQBCDKMPXVYCGO-FQBKTPCVSA-L Marvin 26.1 7 2026-09-22 +CPD1G-204 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C69H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-204 InChI InChI=1S/C69H128N5O9P/c1-4-5-6-7-8-9-10-11-12-14-19-24-29-34-39-44-49-58(2)61(80-3)52-47-42-37-32-27-22-18-17-21-26-31-36-41-46-51-60-54-59(60)50-45-40-35-30-25-20-15-13-16-23-28-33-38-43-48-53-63(75)83-84(78,79)81-55-62-65(76)66(77)69(82-62)74-57-73-64-67(70)71-56-72-68(64)74/h56-62,65-66,69,76-77H,4-55H2,1-3H3,(H,78,79)(H2,70,71,72)/t58?,59?,60?,61?,62-,65-,66-,69-/m1/s1 C69H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-204 InChIKey PKNCKRDTNMPDGF-DWUGNXIESA-N Marvin 26.1 7 2026-09-22 +CPD1G-252 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)OC C70H130N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-252 InChI InChI=1S/C70H130N5O9P/c1-5-6-7-8-9-10-11-12-13-15-19-25-30-35-40-45-50-59(3)62(81-4)52-47-42-37-32-27-22-18-20-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-16-14-17-23-28-33-38-43-48-53-64(76)84-85(79,80)82-55-63-66(77)67(78)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-63,66-67,70,77-78H,5-55H2,1-4H3,(H,79,80)(H2,71,72,73)/t58?,59?,60?,61?,62?,63-,66-,67-,70-/m1/s1 C70H130N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-252 InChIKey GFCMIDIMFCTAQL-ANSBXWRMSA-N Marvin 26.1 7 2026-09-22 +CPD1G-277 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G-277 InChI InChI=1S/C47H86N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h34-36,40-42,46,57-58H,4-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/p-5/t36-,40-,41-,42+,46-/m1/s1 C47H81N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G-277 InChIKey FHLYYFPJDVYWQH-CPIGOPAHSA-I Marvin 26.1 7 2026-09-22 +CPD1G-332 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD1G-332 InChI InChI=1S/C48H86N7O19P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-35(46(60)61)47(62)78-30-29-50-37(56)27-28-51-44(59)41(58)48(2,3)32-71-77(68,69)74-76(66,67)70-31-36-40(73-75(63,64)65)39(57)45(72-36)55-34-54-38-42(49)52-33-53-43(38)55/h33-36,39-41,45,57-58H,4-32H2,1-3H3,(H,50,56)(H,51,59)(H,60,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-6/t35?,36-,39-,40-,41+,45-/m1/s1 C48H80N7O19P3S -6 Marvin 26.1 7 2026-09-22 +CPD1G-332 InChIKey VUYDEKMWDHLSSI-RVNPWDOLSA-H Marvin 26.1 7 2026-09-22 +CPD1G-360 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-360 InChI InChI=1S/C70H128N5O9P/c1-3-4-5-6-7-8-9-10-11-15-20-25-30-35-40-45-50-59(2)62(76)53-48-43-38-33-28-23-19-18-22-27-32-37-42-47-52-61-55-60(61)51-46-41-36-31-26-21-16-13-12-14-17-24-29-34-39-44-49-54-64(77)84-85(80,81)82-56-63-66(78)67(79)70(83-63)75-58-74-65-68(71)72-57-73-69(65)75/h57-61,63,66-67,70,78-79H,3-56H2,1-2H3,(H,80,81)(H2,71,72,73)/t59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-360 InChIKey YUEXMKVVZQWYDU-QFAWNILUSA-N Marvin 26.1 7 2026-09-22 +CPD1G-408 SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C70H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-408 InChI InChI=1S/C70H128N5O9P/c1-4-5-6-7-8-9-10-11-14-20-25-30-35-40-45-50-59(3)62(76)52-47-42-37-32-27-22-18-17-19-24-29-34-39-44-49-58(2)61-54-60(61)51-46-41-36-31-26-21-15-12-13-16-23-28-33-38-43-48-53-64(77)84-85(80,81)82-55-63-66(78)67(79)70(83-63)75-57-74-65-68(71)72-56-73-69(65)75/h56-61,63,66-67,70,78-79H,4-55H2,1-3H3,(H,80,81)(H2,71,72,73)/t58?,59?,60?,61?,63-,66-,67-,70-/m1/s1 C70H128N5O9P 0 Marvin 26.1 7 2026-09-22 +CPD1G-408 InChIKey LFSDBMUVWSIWPX-DYJPECKTSA-N Marvin 26.1 7 2026-09-22 +CPD1G-567 SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G-567 InChI InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-5/t30-,34-,35-,36+,40-/m1/s1 C41H69N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G-567 InChIKey JYLSVNBJLYCSSW-IBYUJNRCSA-I Marvin 26.1 7 2026-09-22 +CPD1G-69 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C41H68O9P -1 Marvin 26.1 7 2026-09-22 +CPD1G-69 InChI InChI=1S/C41H69O9P/c1-30(2)15-9-16-31(3)17-10-18-32(4)19-11-20-33(5)21-12-22-34(6)23-13-24-35(7)25-14-26-36(8)27-28-48-51(46,47)50-41-40(45)39(44)38(43)37(29-42)49-41/h15,17,19,21,23,25,27,37-45H,9-14,16,18,20,22,24,26,28-29H2,1-8H3,(H,46,47)/p-1/b31-17+,32-19+,33-21+,34-23+,35-25+,36-27+/t37-,38-,39+,40+,41-/m1/s1 C41H68O9P -1 Marvin 26.1 7 2026-09-22 +CPD1G-69 InChIKey KNRYHIZEERVTPD-IEVNQIKVSA-M Marvin 26.1 7 2026-09-22 +CPD1G-768 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C90H171O16P -2 Marvin 26.1 7 2026-09-22 +CPD1G-768 InChI InChI=1S/C90H173O16P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(98)102-72-80-82(92)84(94)86(96)89(104-80)106-90-87(97)85(95)83(93)81(105-90)73-103-107(99,100)101)79(91)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-97H,3-73H2,1-2H3,(H2,99,100,101)/p-2/t74?,75?,76?,77?,78?,79-,80-,81-,82-,83-,84+,85+,86-,87-,89-,90-/m1/s1 C90H171O16P -2 Marvin 26.1 7 2026-09-22 +CPD1G-768 InChIKey GXOBNDAJNVBERI-BGZCIIMLSA-L Marvin 26.1 7 2026-09-22 +CPD1G-771 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C97H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-771 InChI InChI=1S/C97H189O17P/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-32-39-45-51-57-63-69-75-84(95(105)110-79-87-89(99)91(101)93(103)96(112-87)114-97-94(104)92(102)90(100)88(113-97)80-111-115(106,107)108)85(98)76-70-64-58-52-46-40-33-29-31-37-43-49-55-61-67-73-82-78-83(82)74-68-62-56-50-44-38-34-35-41-47-53-59-65-71-77-86(109-4)81(3)72-66-60-54-48-42-36-30-22-20-18-16-14-12-10-8-6-2/h81-94,96-104H,5-80H2,1-4H3,(H2,106,107,108)/p-2/t81?,82?,83?,84?,85-,86?,87-,88-,89-,90-,91+,92+,93-,94-,96-,97-/m1/s1 C97H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-771 InChIKey NYSGJFYKJQFMRN-ZVNWTMLTSA-L Marvin 26.1 7 2026-09-22 +CPD1G-772 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H189O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-772 InChI InChI=1S/C98H191O17P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-39-45-51-57-63-69-75-84(96(106)111-79-88-90(100)92(102)94(104)97(113-88)115-98-95(105)93(103)91(101)89(114-98)80-112-116(107,108)109)86(99)76-70-64-58-52-46-40-35-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-37-34-41-47-53-59-65-71-77-87(110-5)82(4)73-67-61-55-49-43-36-32-23-21-19-17-15-13-11-9-7-2/h81-95,97-105H,6-80H2,1-5H3,(H2,107,108,109)/p-2/t81?,82?,83?,84?,85?,86-,87?,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H189O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-772 InChIKey XLNAXSPACRJUAD-BZZONOHYSA-L Marvin 26.1 7 2026-09-22 +CPD1G-773 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-773 InChI InChI=1S/C98H189O17P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(107)111-80-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)81-112-116(108,109)110)87(100)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(99)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-98,100-106H,4-81H2,1-3H3,(H2,108,109,110)/p-2/t82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-773 InChIKey ZLTUMIJWNAQHQS-WBSUMZSHSA-L Marvin 26.1 7 2026-09-22 +CPD1G-774 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C98H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-774 InChI InChI=1S/C98H189O17P/c1-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-31-39-45-51-57-63-69-75-84(96(107)111-79-88-90(101)92(103)94(105)97(113-88)115-98-95(106)93(104)91(102)89(114-98)80-112-116(108,109)110)87(100)77-71-65-59-53-47-41-35-33-38-44-50-56-62-68-74-83-78-85(83)81(3)72-66-60-54-48-42-36-32-34-40-46-52-58-64-70-76-86(99)82(4)73-67-61-55-49-43-37-30-20-18-16-14-12-10-8-6-2/h81-85,87-95,97-98,100-106H,5-80H2,1-4H3,(H2,108,109,110)/p-2/t81?,82?,83?,84?,85?,87-,88-,89-,90-,91-,92+,93+,94-,95-,97-,98-/m1/s1 C98H187O17P -2 Marvin 26.1 7 2026-09-22 +CPD1G-774 InChIKey WFTJPLICCFEYDD-UQWWGAJESA-L Marvin 26.1 7 2026-09-22 +CPD1G-83 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](OP([O-])(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H](O)[C@@H](O)[C@@H]1O C119H218O11P -1 Marvin 26.1 7 2026-09-22 +CPD1G-83 InChI InChI=1S/C119H219O11P/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-38-42-46-50-58-64-70-94-112(113(120)95-71-65-59-51-47-43-39-41-45-49-55-61-67-91-109-99-111(109)93-69-63-57-53-52-56-62-68-92-110-98-108(110)90-66-60-54-48-44-40-37-28-26-24-22-20-18-16-14-12-2)118(124)127-100-114-115(121)116(122)117(123)119(129-114)130-131(125,126)128-97-96-107(10)89-77-88-106(9)87-76-86-105(8)85-75-84-104(7)83-74-82-103(6)81-73-80-102(5)79-72-78-101(3)4/h78,80,82,84,86,88,96,108-117,119-123H,11-77,79,81,83,85,87,89-95,97-100H2,1-10H3,(H,125,126)/p-1/b102-80+,103-82+,104-84+,105-86+,106-88+,107-96+/t108?,109?,110?,111?,112?,113-,114-,115-,116+,117+,119-/m1/s1 C119H218O11P -1 Marvin 26.1 7 2026-09-22 +CPD1G-83 InChIKey HBBSTOBYAYOIAG-WEXGCOGLSA-M Marvin 26.1 7 2026-09-22 +CPD1G-833 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C130H250O15 0 Marvin 26.1 7 2026-09-22 +CPD1G-833 InChI InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1 C130H250O15 0 Marvin 26.1 7 2026-09-22 +CPD1G-833 InChIKey XETCRXVKJHBPMK-MJSODCSWSA-N Marvin 26.1 7 2026-09-22 +CPD1G-852 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C182H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-852 InChI InChI=1S/C182H354O17/c1-9-13-17-21-25-29-33-37-41-45-47-49-51-53-55-63-77-89-101-113-125-137-149-165(167(183)151-139-127-115-103-91-79-65-57-61-73-85-97-109-121-133-145-161-155-163(161)147-135-123-111-99-87-75-67-69-81-93-105-117-129-141-153-169(193-7)159(5)143-131-119-107-95-83-71-59-43-39-35-31-27-23-19-15-11-3)179(191)195-157-171-173(185)175(187)177(189)181(197-171)199-182-178(190)176(188)174(186)172(198-182)158-196-180(192)166(150-138-126-114-102-90-78-64-56-54-52-50-48-46-42-38-34-30-26-22-18-14-10-2)168(184)152-140-128-116-104-92-80-66-58-62-74-86-98-110-122-134-146-162-156-164(162)148-136-124-112-100-88-76-68-70-82-94-106-118-130-142-154-170(194-8)160(6)144-132-120-108-96-84-72-60-44-40-36-32-28-24-20-16-12-4/h159-178,181-190H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169?,170?,171-,172-,173-,174-,175+,176+,177-,178-,181-,182-/m1/s1 C182H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-852 InChIKey RZQKBZRYWGQSEN-BNGQEBJNSA-N Marvin 26.1 7 2026-09-22 +CPD1G-853 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCC(OC)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H358O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-853 InChI InChI=1S/C184H358O17/c1-11-15-19-23-27-31-35-39-43-47-49-51-53-55-57-59-61-65-77-89-101-113-125-137-149-165(169(185)151-139-127-115-103-91-79-69-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-73-67-81-93-105-117-129-141-153-171(195-9)161(7)145-133-121-109-97-85-71-63-45-41-37-33-29-25-21-17-13-3)181(193)197-157-173-175(187)177(189)179(191)183(199-173)201-184-180(192)178(190)176(188)174(200-184)158-198-182(194)166(150-138-126-114-102-90-78-66-62-60-58-56-54-52-50-48-44-40-36-32-28-24-20-16-12-2)170(186)152-140-128-116-104-92-80-70-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-74-68-82-94-106-118-130-142-154-172(196-10)162(8)146-134-122-110-98-86-72-64-46-42-38-34-30-26-22-18-14-4/h159-180,183-192H,11-158H2,1-10H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,169-,170-,171?,172?,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H358O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-853 InChIKey FNZDDVMFMYQUNU-XCLGSGGLSA-N Marvin 26.1 7 2026-09-22 +CPD1G-854 SMILE CCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-854 InChI InChI=1S/C184H354O17/c1-7-11-15-19-23-27-31-35-39-43-45-47-49-51-57-65-79-91-103-115-127-139-151-167(171(187)155-143-131-119-107-95-83-67-59-53-55-63-75-87-99-111-123-135-147-163-157-165(163)149-137-125-113-101-89-77-69-71-81-93-105-117-129-141-153-169(185)161(5)145-133-121-109-97-85-73-61-41-37-33-29-25-21-17-13-9-3)181(195)197-159-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)160-198-182(196)168(152-140-128-116-104-92-80-66-58-52-50-48-46-44-40-36-32-28-24-20-16-12-8-2)172(188)156-144-132-120-108-96-84-68-60-54-56-64-76-88-100-112-124-136-148-164-158-166(164)150-138-126-114-102-90-78-70-72-82-94-106-118-130-142-154-170(186)162(6)146-134-122-110-98-86-74-62-42-38-34-30-26-22-18-14-10-4/h161-168,171-180,183-184,187-194H,7-160H2,1-6H3/t161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-854 InChIKey JMEGKOQDFJPDPC-LZOCTMARSA-N Marvin 26.1 7 2026-09-22 +CPD1G-855 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCC([C@H](O)CCCCCCCCCCCCCCCCC1CC1C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCCCC3CC3C(C)CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C184H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-855 InChI InChI=1S/C184H354O17/c1-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-55-57-61-77-89-101-113-125-137-149-165(171(187)153-141-129-117-105-93-81-69-65-75-87-99-111-123-135-147-163-155-167(163)159(5)143-131-119-107-95-83-71-63-67-79-91-103-115-127-139-151-169(185)161(7)145-133-121-109-97-85-73-59-39-35-31-27-23-19-15-11-3)181(195)197-157-173-175(189)177(191)179(193)183(199-173)201-184-180(194)178(192)176(190)174(200-184)158-198-182(196)166(150-138-126-114-102-90-78-62-58-56-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-2)172(188)154-142-130-118-106-94-82-70-66-76-88-100-112-124-136-148-164-156-168(164)160(6)144-132-120-108-96-84-72-64-68-80-92-104-116-128-140-152-170(186)162(8)146-134-122-110-98-86-74-60-40-36-32-28-24-20-16-12-4/h159-168,171-180,183-184,187-194H,9-158H2,1-8H3/t159?,160?,161?,162?,163?,164?,165?,166?,167?,168?,171-,172-,173-,174-,175-,176-,177+,178+,179-,180-,183-,184-/m1/s1 C184H354O17 0 Marvin 26.1 7 2026-09-22 +CPD1G-855 InChIKey NJKLKFGIEFYPFW-NLWFVDSWSA-N Marvin 26.1 7 2026-09-22 +CPD1G01-2 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CCCCCc1ccccc1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G01-2 InChI InChI=1S/C35H52N7O17P3S/c1-35(2,30(46)33(47)38-16-15-25(43)37-17-18-63-26(44)14-10-5-3-4-7-11-23-12-8-6-9-13-23)20-56-62(53,54)59-61(51,52)55-19-24-29(58-60(48,49)50)28(45)34(57-24)42-22-41-27-31(36)39-21-40-32(27)42/h6,8-10,12-14,21-22,24,28-30,34,45-46H,3-5,7,11,15-20H2,1-2H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b14-10+/t24-,28-,29-,30+,34-/m1/s1 C35H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +CPD1G01-2 InChIKey GMXAYUYYDPBWHU-NHEDGNSYSA-I Marvin 26.1 7 2026-09-22 +CPD1G01-5 SMILE NC(=O)CCC([O-])=NC1=C2NCC[C@H]([NH+]2C2=CC(=O)C([O-])=CC2=C1)C([O-])=NC(CC([O-])=O)C([O-])=NC(CCC[NH3+])C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H54N15O19 -9 Marvin 26.1 7 2026-09-22 +CPD1G01-5 InChI InChI=1S/C45H63N15O19/c46-9-1-3-20(53-39(72)24(15-33(67)68)55-41(74)26-8-11-48-36-23(51-31(65)6-5-30(47)64)13-19-14-28(62)29(63)16-27(19)60(26)36)38(71)57-34(35(69)44(77)78)42(75)58-45-49-10-7-21(56-45)37(70)50-17-32(66)52-25(18-61)40(73)54-22-4-2-12-59(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,48-49,56,61-62,69,79H,1-12,15,17-18,46H2,(H2,47,64)(H,50,70)(H,51,65)(H,52,66)(H,53,72)(H,54,73)(H,55,74)(H,57,71)(H,58,75)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H54N15O19 -9 Marvin 26.1 7 2026-09-22 +CPD1G01-5 InChIKey MPZDXXGNWPNKIF-XJVATDCCSA-E Marvin 26.1 7 2026-09-22 +CPD1G01-6 SMILE [NH3+]CCCC(N=C([O-])C(CC([O-])=O)N=C([O-])[C@@H]1CCNC2=C(NC(=O)CCC([O-])=O)C=C3C=C([O-])C(=O)C=C3[NH+]12)C([O-])=NC(C(O)C([O-])=O)C([O-])=NC1NCCC(N1)C([O-])=NCC([O-])=NC(CO)C([O-])=NC1CCCN(O)C1=O C45H53N14O20 -9 Marvin 26.1 7 2026-09-22 +CPD1G01-6 InChI InChI=1S/C45H62N14O20/c46-9-1-3-20(52-39(72)24(15-33(67)68)54-41(74)26-8-11-47-36-23(50-30(63)5-6-32(65)66)13-19-14-28(61)29(62)16-27(19)59(26)36)38(71)56-34(35(69)44(77)78)42(75)57-45-48-10-7-21(55-45)37(70)49-17-31(64)51-25(18-60)40(73)53-22-4-2-12-58(79)43(22)76/h13-14,16,20-22,24-26,34-35,45,47-48,55,60-61,69,79H,1-12,15,17-18,46H2,(H,49,70)(H,50,63)(H,51,64)(H,52,72)(H,53,73)(H,54,74)(H,56,71)(H,57,75)(H,65,66)(H,67,68)(H,77,78)/p-9/t20?,21?,22?,24?,25?,26-,34?,35?,45?/m0/s1 C45H53N14O20 -9 Marvin 26.1 7 2026-09-22 +CPD1G01-6 InChIKey OEHIFNARMNCONC-XJVATDCCSA-E Marvin 26.1 7 2026-09-22 +CPD1G01-9 SMILE O[As](O)c1ccccc1 C6H7AsO2 0 Marvin 26.1 7 2026-09-22 +CPD1G01-9 InChI InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H C6H7AsO2 0 Marvin 26.1 7 2026-09-22 +CPD1G01-9 InChIKey CWAJOULDYUXQAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD1P3V-2 SMILE O.[Fe++].[Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H66Fe2N8O9 0 Marvin 26.1 7 2026-09-22 +CPD1P3V-2 InChI InChI=1S/2C34H34N4O4.2Fe.H2O/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;;1H2/q;;2*+2;/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;; C68H66Fe2N8O9 0 Marvin 26.1 7 2026-09-22 +CPD1P3V-2 InChIKey GUFHDJMBXYNBDZ-WXANJEGJSA-J Marvin 26.1 7 2026-09-22 +CPD1R65-4 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-22 +CPD1R65-4 InChI InChI=1S/C70H134N2O22P2/c1-5-9-13-17-21-25-26-27-28-32-36-40-44-48-61(78)89-56(47-43-39-35-31-24-20-16-12-8-4)51-60(77)71-63-66(81)65(80)58(91-70(63)94-96(85,86)87)53-88-69-64(72-59(76)49-54(74)45-41-37-33-29-22-18-14-10-6-2)68(67(57(52-73)90-69)93-95(82,83)84)92-62(79)50-55(75)46-42-38-34-30-23-19-15-11-7-3/h54-58,63-70,73-75,80-81H,5-53H2,1-4H3,(H,71,77)(H,72,76)(H2,82,83,84)(H2,85,86,87)/p-6/t54-,55-,56-,57-,58-,63-,64-,65-,66-,67-,68-,69-,70-/m1/s1 C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-22 +CPD1R65-4 InChIKey KVJISCCZVLKUJV-XJYMGQGYSA-H Marvin 26.1 7 2026-09-22 +CPD1R65-5 SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-22 +CPD1R65-5 InChI InChI=1S/C66H126N2O22P2/c1-5-9-13-17-21-25-29-33-37-41-50(70)45-55(72)68-60-64(88-58(75)46-51(71)42-38-34-30-26-22-18-14-10-6-2)61(76)54(87-66(60)90-92(81,82)83)49-84-65-59(62(77)63(53(48-69)86-65)89-91(78,79)80)67-56(73)47-52(43-39-35-31-27-23-19-15-11-7-3)85-57(74)44-40-36-32-28-24-20-16-12-8-4/h50-54,59-66,69-71,76-77H,5-49H2,1-4H3,(H,67,73)(H,68,72)(H2,78,79,80)(H2,81,82,83)/p-6/t50-,51-,52-,53-,54-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 C66H120N2O22P2 -6 Marvin 26.1 7 2026-09-22 +CPD1R65-5 InChIKey CQNGICQUUZLGGK-CMUIDXLHSA-H Marvin 26.1 7 2026-09-22 +CPD1R65-6 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=O C28H53O4 -1 Marvin 26.1 7 2026-09-22 +CPD1R65-6 InChI InChI=1S/C28H54O4/c1-3-5-7-9-11-13-14-16-18-20-22-24-28(31)32-26(25-27(29)30)23-21-19-17-15-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/p-1/t26-/m1/s1 C28H53O4 -1 Marvin 26.1 7 2026-09-22 +CPD1R65-6 InChIKey IYESSKQVAKTOQB-AREMUKBSSA-M Marvin 26.1 7 2026-09-22 +CPD1UA-41 SMILE CCCCCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C13H19O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-41 InChI InChI=1S/C13H21O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h2-9H2,1H3,(H2,16,17,18)/p-2 C13H19O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-41 InChIKey DYLYMJPBHLUYSH-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD1UA-42 SMILE CCC(C)CCCCC(=O)C1=C(COP([O-])([O-])=O)COC1=O C14H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-42 InChI InChI=1S/C14H23O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10H,3-9H2,1-2H3,(H2,17,18,19)/p-2 C14H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-42 InChIKey OWIBRPIOGBWQEE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD1UA-44 SMILE CCCCCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C13H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-44 InChI InChI=1S/C13H23O7P/c1-2-3-4-5-6-7-11(14)12-10(8-19-13(12)15)9-20-21(16,17)18/h10,12H,2-9H2,1H3,(H2,16,17,18)/p-2/t10-,12+/m0/s1 C13H21O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-44 InChIKey GLHGVIZLPUQMJE-CMPLNLGQSA-L Marvin 26.1 7 2026-09-22 +CPD1UA-45 SMILE CCC(C)CCCCC(=O)[C@H]1[C@H](COP([O-])([O-])=O)COC1=O C14H23O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-45 InChI InChI=1S/C14H25O7P/c1-3-10(2)6-4-5-7-12(15)13-11(8-20-14(13)16)9-21-22(17,18)19/h10-11,13H,3-9H2,1-2H3,(H2,17,18,19)/p-2/t10?,11-,13+/m0/s1 C14H23O7P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-45 InChIKey FJDRBJXGPUBCIY-QMDRTORHSA-L Marvin 26.1 7 2026-09-22 +CPD1UA-57 SMILE CCC(C)CCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C14H23O8P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-57 InChI InChI=1S/C14H25O8P/c1-3-11(2)6-4-5-7-12(15)8-14(17)21-9-13(16)10-22-23(18,19)20/h11H,3-10H2,1-2H3,(H2,18,19,20)/p-2 C14H23O8P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-57 InChIKey MLTFUWHSPVYQPG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD1UA-58 SMILE CCCCCCCC(=O)CC(=O)OCC(=O)COP([O-])([O-])=O C13H21O8P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-58 InChI InChI=1S/C13H23O8P/c1-2-3-4-5-6-7-11(14)8-13(16)20-9-12(15)10-21-22(17,18)19/h2-10H2,1H3,(H2,17,18,19)/p-2 C13H21O8P -2 Marvin 26.1 7 2026-09-22 +CPD1UA-58 InChIKey XRLFLVOHUHGDII-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +CPD1YI0-1 SMILE O[C@H](COP([O-])([O-])=O)C(=O)O[As]([O-])([O-])=O C3H4AsO10P -4 Marvin 26.1 7 2026-09-22 +CPD1YI0-1 InChI InChI=1S/C3H8AsO10P/c5-2(1-13-15(10,11)12)3(6)14-4(7,8)9/h2,5H,1H2,(H2,7,8,9)(H2,10,11,12)/p-4/t2-/m1/s1 C3H4AsO10P -4 Marvin 26.1 7 2026-09-22 +CPD1YI0-1 InChIKey NFEPGYRUGCYOSR-UWTATZPHSA-J Marvin 26.1 7 2026-09-22 +CPD1ZN3-1 SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)NC([O-])=O C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD1ZN3-1 InChI InChI=1S/C10H20N2O4/c1-7(11)8(12-10(15)16)5-3-2-4-6-9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16)/p-1/t7-,8+/m0/s1 C10H19N2O4 -1 Marvin 26.1 7 2026-09-22 +CPD1ZN3-1 InChIKey OQNJZSIPDMTUAJ-JGVFFNPUSA-M Marvin 26.1 7 2026-09-22 +CPD2B4Q-1 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-1 InChI InChI=1S/C69H115NO16P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-81-87(77,78)86-88(79,80)85-68-62(70-60(14)72)67(63(73)59(13)82-68)84-69-66(76)65(75)64(74)61(47-71)83-69/h25,27,29,31,33,35,37,39,41,43,45,59,61-69,71,73-76H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,70,72)(H,77,78)(H,79,80)/p-3/b49-27+,50-29+,51-31-,52-33-,53-35-,54-37-,55-39-,56-41-,57-43-,58-45-/t59-,61-,62-,63-,64-,65+,66+,67-,68+,69-/m1/s1 C69H112NO16P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-1 InChIKey HHOVZBGHCUNDFW-IVYZGNRHSA-K Marvin 26.1 7 2026-09-22 +CPD2B4Q-11 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-11 InChI InChI=1S/C33H58N4O18P2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(40)17-25(42)35-26-27(34-20(2)39)32(53-22(18-38)28(26)43)54-57(49,50)55-56(47,48)51-19-23-29(44)30(45)31(52-23)37-16-15-24(41)36-33(37)46/h15-16,21-23,26-32,38,40,43-45H,3-14,17-19H2,1-2H3,(H,34,39)(H,35,42)(H,47,48)(H,49,50)(H,36,41,46)/p-5/t21-,22-,23-,26-,27-,28-,29-,30-,31-,32-/m1/s1 C33H53N4O18P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-11 InChIKey YHUUORQBNTZWRB-FVPKQKIBSA-I Marvin 26.1 7 2026-09-22 +CPD2B4Q-12 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-12 InChI InChI=1S/C31H56N4O17P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(37)16-23(39)33-25-24(32)30(50-20(17-36)26(25)40)51-54(46,47)52-53(44,45)48-18-21-27(41)28(42)29(49-21)35-15-14-22(38)34-31(35)43/h14-15,19-21,24-30,36-37,40-42H,2-13,16-18,32H2,1H3,(H,33,39)(H,44,45)(H,46,47)(H,34,38,43)/p-3/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H53N4O17P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-12 InChIKey NVWORSAOHGMAKJ-MPLCHSTDSA-K Marvin 26.1 7 2026-09-22 +CPD2B4Q-13 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-13 InChI InChI=1S/C43H78N4O19P2/c1-3-5-7-9-11-12-13-14-16-18-20-21-29(49)25-34(52)44-36-37(45-35(53)26-30(50)22-19-17-15-10-8-6-4-2)42(64-31(27-48)38(36)54)65-68(60,61)66-67(58,59)62-28-32-39(55)40(56)41(63-32)47-24-23-33(51)46-43(47)57/h23-24,29-32,36-42,48-50,54-56H,3-22,25-28H2,1-2H3,(H,44,52)(H,45,53)(H,58,59)(H,60,61)(H,46,51,57)/p-5/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N4O19P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-13 InChIKey FVUKOZHAJJGOMW-RUAJDYCTSA-I Marvin 26.1 7 2026-09-22 +CPD2B4Q-14 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C34H63N2O11P -4 Marvin 26.1 7 2026-09-22 +CPD2B4Q-14 InChI InChI=1S/C34H67N2O11P/c1-3-5-7-9-11-12-13-14-16-18-20-21-26(38)23-29(40)35-31-32(34(47-48(43,44)45)46-28(25-37)33(31)42)36-30(41)24-27(39)22-19-17-15-10-8-6-4-2/h26-28,31-34,37-39,42H,3-25H2,1-2H3,(H,35,40)(H,36,41)(H2,43,44,45)/p-4/t26-,27-,28-,31-,32-,33-,34-/m1/s1 C34H63N2O11P -4 Marvin 26.1 7 2026-09-22 +CPD2B4Q-14 InChIKey PVKAGZATEOODHV-XQJZMFRCSA-J Marvin 26.1 7 2026-09-22 +CPD2B4Q-15 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H125N4O18P -6 Marvin 26.1 7 2026-09-22 +CPD2B4Q-15 InChI InChI=1S/C68H131N4O18P/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)67(88-55(49-73)65(61)82)87-50-56-66(83)62(70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2)64(68(89-56)90-91(84,85)86)72-60(81)48-54(77)44-38-34-30-20-16-12-8-4/h51-56,61-68,73-77,82-83H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H125N4O18P -6 Marvin 26.1 7 2026-09-22 +CPD2B4Q-15 InChIKey FKBCYVKSIAQQIP-QDORLFPLSA-H Marvin 26.1 7 2026-09-22 +CPD2B4Q-16 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-16 InChI InChI=1S/C68H132N4O21P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-51(74)45-57(78)69-61-63(71-59(80)47-53(76)43-37-33-29-19-15-11-7-3)68(93-95(86,87)88)91-56(65(61)82)50-89-67-64(72-60(81)48-54(77)44-38-34-30-20-16-12-8-4)62(66(55(49-73)90-67)92-94(83,84)85)70-58(79)46-52(75)42-40-36-32-28-26-24-22-18-14-10-6-2/h51-56,61-68,73-77,82H,5-50H2,1-4H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H2,83,84,85)(H2,86,87,88)/p-8/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N4O21P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-16 InChIKey WAQDZMKGDUUOAR-QDORLFPLSA-F Marvin 26.1 7 2026-09-22 +CPD2B4Q-17 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-22 +CPD2B4Q-17 InChI InChI=1S/C76H144N4O28P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-53(82)45-61(88)77-65-67(79-63(90)47-55(84)43-37-33-29-19-15-11-7-3)74(108-110(99,100)101)104-59(70(65)93)51-102-73-68(80-64(91)48-56(85)44-38-34-30-20-16-12-8-4)66(78-62(89)46-54(83)42-40-36-32-28-26-24-22-18-14-10-6-2)72(107-109(96,97)98)60(105-73)52-103-76(75(94)95)49-57(86)69(92)71(106-76)58(87)50-81/h53-60,65-74,81-87,92-93H,5-52H2,1-4H3,(H,77,88)(H,78,89)(H,79,90)(H,80,91)(H,94,95)(H2,96,97,98)(H2,99,100,101)/p-9/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N4O28P2 -9 Marvin 26.1 7 2026-09-22 +CPD2B4Q-17 InChIKey LVXVRDBCSMXLKP-ACUQGRCXSA-E Marvin 26.1 7 2026-09-22 +CPD2B4Q-18 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-18 InChI InChI=1S/C84H156N4O35P2/c1-5-9-13-17-21-23-25-27-31-35-39-41-55(91)45-65(98)85-69-71(87-67(100)47-57(93)43-37-33-29-19-15-11-7-3)80(123-125(112,113)114)117-63(74(69)103)53-115-79-72(88-68(101)48-58(94)44-38-34-30-20-16-12-8-4)70(86-66(99)46-56(92)42-40-36-32-28-26-24-22-18-14-10-6-2)78(122-124(109,110)111)64(118-79)54-116-83(81(105)106)50-62(75(104)77(120-83)61(97)52-90)119-84(82(107)108)49-59(95)73(102)76(121-84)60(96)51-89/h55-64,69-80,89-97,102-104H,5-54H2,1-4H3,(H,85,98)(H,86,99)(H,87,100)(H,88,101)(H,105,106)(H,107,108)(H2,109,110,111)(H2,112,113,114)/p-10/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N4O35P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-18 InChIKey VOUSSNYUURSXJI-VHSKNIDJSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-19 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-19 InChI InChI=1S/C100H186N4O36P2/c1-6-11-16-21-26-29-32-33-36-39-44-49-54-59-84(117)133-73(58-53-48-43-38-35-31-28-23-18-13-8-3)63-83(116)102-86-88(104-82(115)62-72(109)57-51-46-41-25-20-15-10-5)95(135-79(94(86)139-141(125,126)127)69-132-99(97(121)122)65-77(91(120)93(137-99)76(112)67-106)136-100(98(123)124)64-74(110)89(118)92(138-100)75(111)66-105)131-68-78-90(119)85(101-80(113)60-70(107)55-52-47-42-37-34-30-27-22-17-12-7-2)87(96(134-78)140-142(128,129)130)103-81(114)61-71(108)56-50-45-40-24-19-14-9-4/h70-79,85-96,105-112,118-120H,6-69H2,1-5H3,(H,101,113)(H,102,116)(H,103,114)(H,104,115)(H,121,122)(H,123,124)(H2,125,126,127)(H2,128,129,130)/p-10/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H176N4O36P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-19 InChIKey HUMDBOYKCIOBFQ-RLUYZOBBSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-2 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-22 +CPD2B4Q-2 InChI InChI=1S/C168H310N8O64P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-126(190)221-107(84-79-72-65-58-53-45-40-33-26-19-12-5)91-123(187)174-134-136(176-125(189)93-109(86-78-71-63-35-28-21-14-7)223-128(192)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)161(219-102-118-137(193)133(173-122(186)90-106(183)83-76-69-64-57-52-44-39-32-25-18-11-4)135(162(230-118)240-242(214,215)216)175-124(188)92-108(85-77-70-62-34-27-20-13-6)222-127(191)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)232-121(153(134)239-241(211,212)213)105-220-167(165(207)208)95-113(236-168(166(209)210)94-112(142(198)151(237-168)110(184)96-177)224-163-149(205)148(204)140(196)116(100-181)227-163)155(152(238-167)111(185)97-178)234-164-150(206)156(143(199)117(101-182)228-164)235-160-132(172)147(203)154(120(231-160)104-218-158-130(170)145(201)139(195)115(99-180)226-158)233-159-131(171)146(202)141(197)119(229-159)103-217-157-129(169)144(200)138(194)114(98-179)225-157/h106-121,129-164,177-185,193-206H,8-105,169-172H2,1-7H3,(H,173,186)(H,174,187)(H,175,188)(H,176,189)(H,207,208)(H,209,210)(H2,211,212,213)(H2,214,215,216)/p-7/t106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148+,149-,150+,151-,152-,153-,154-,155-,156+,157-,158-,159+,160+,161-,162-,163-,164+,167-,168-/m1/s1 C168H303N8O64P2 -7 Marvin 26.1 7 2026-09-22 +CPD2B4Q-2 InChIKey LGJLZIMDFWENBB-AQAZCEPFSA-G Marvin 26.1 7 2026-09-22 +CPD2B4Q-20 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-20 InChI InChI=1S/C116H216N4O37P2/c1-7-13-19-25-31-35-39-41-45-49-55-61-67-73-99(132)149-87(71-66-60-54-48-44-38-34-28-22-16-10-4)77-97(130)118-102-104(120-98(131)78-88(72-65-59-52-30-24-18-12-6)150-100(133)74-68-62-56-50-46-42-40-36-32-26-20-14-8-2)111(152-94(110(102)156-158(141,142)143)84-148-115(113(137)138)80-92(107(136)109(154-115)91(127)82-122)153-116(114(139)140)79-89(125)105(134)108(155-116)90(126)81-121)147-83-93-106(135)101(117-95(128)75-85(123)69-64-58-53-47-43-37-33-27-21-15-9-3)103(112(151-93)157-159(144,145)146)119-96(129)76-86(124)70-63-57-51-29-23-17-11-5/h85-94,101-112,121-127,134-136H,7-84H2,1-6H3,(H,117,128)(H,118,130)(H,119,129)(H,120,131)(H,137,138)(H,139,140)(H2,141,142,143)(H2,144,145,146)/p-10/t85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,115-,116-/m1/s1 C116H206N4O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-20 InChIKey VQOSWFCYKKZGAC-MRIPAHRLSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-21 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-21 InChI InChI=1S/C132H246N4O38P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-114(147)165-101(84-79-72-65-58-53-45-40-33-26-19-12-5)91-111(144)134-118-120(136-113(146)93-103(86-78-71-63-35-28-21-14-7)167-116(149)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)127(169-109(126(118)173-175(157,158)159)99-164-131(129(153)154)95-107(123(152)125(171-131)106(142)97-138)170-132(130(155)156)94-104(140)121(150)124(172-132)105(141)96-137)163-98-108-122(151)117(133-110(143)90-100(139)83-76-69-64-57-52-44-39-32-25-18-11-4)119(128(168-108)174-176(160,161)162)135-112(145)92-102(85-77-70-62-34-27-20-13-6)166-115(148)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h100-109,117-128,137-142,150-152H,8-99H2,1-7H3,(H,133,143)(H,134,144)(H,135,145)(H,136,146)(H,153,154)(H,155,156)(H2,157,158,159)(H2,160,161,162)/p-10/t100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,131-,132-/m1/s1 C132H236N4O38P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-21 InChIKey QLTZDRBAGMCLIT-GEZSVAAVSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-24 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-24 InChI InChI=1S/C162H299N7O60P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-124(183)211-106(84-79-72-65-58-53-45-40-33-26-19-12-5)91-121(180)167-131-133(169-123(182)93-108(86-78-71-63-35-28-21-14-7)213-126(185)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)155(209-102-117-134(186)130(166-120(179)90-105(176)83-76-69-64-57-52-44-39-32-25-18-11-4)132(156(219-117)229-231(205,206)207)168-122(181)92-107(85-77-70-62-34-27-20-13-6)212-125(184)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)221-119(148(131)228-230(202,203)204)104-210-161(159(198)199)95-112(225-162(160(200)201)94-111(138(190)146(226-162)109(177)96-170)214-157-144(196)143(195)137(189)115(100-174)217-157)150(147(227-161)110(178)97-171)223-158-145(197)151(139(191)116(101-175)218-158)224-154-129(165)142(194)149(222-153-128(164)141(193)136(188)114(99-173)216-153)118(220-154)103-208-152-127(163)140(192)135(187)113(98-172)215-152/h105-119,127-158,170-178,186-197H,8-104,163-165H2,1-7H3,(H,166,179)(H,167,180)(H,168,181)(H,169,182)(H,198,199)(H,200,201)(H2,202,203,204)(H2,205,206,207)/p-8/t105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143+,144-,145+,146-,147-,148-,149-,150-,151+,152-,153+,154+,155-,156-,157-,158+,161-,162-/m1/s1 C162H291N7O60P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-24 InChIKey RETBFHFDSUYKCE-LFBKRXHBSA-F Marvin 26.1 7 2026-09-22 +CPD2B4Q-25 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-22 +CPD2B4Q-25 InChI InChI=1S/C156H288N6O56P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-122(176)201-105(84-79-72-65-58-53-45-40-33-26-19-12-5)91-119(173)160-128-130(162-121(175)93-107(86-78-71-63-35-28-21-14-7)203-124(178)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)149(199-102-116-131(179)127(159-118(172)90-104(169)83-76-69-64-57-52-44-39-32-25-18-11-4)129(150(209-116)218-220(196,197)198)161-120(174)92-106(85-77-70-62-34-27-20-13-6)202-123(177)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)210-117(143(128)217-219(193,194)195)103-200-155(153(189)190)95-111(214-156(154(191)192)94-110(134(182)141(215-156)108(170)96-163)204-151-139(187)138(186)133(181)113(99-166)206-151)145(142(216-155)109(171)97-164)212-152-140(188)146(135(183)114(100-167)207-152)213-148-126(158)137(185)144(115(101-168)208-148)211-147-125(157)136(184)132(180)112(98-165)205-147/h104-117,125-152,163-171,179-188H,8-103,157-158H2,1-7H3,(H,159,172)(H,160,173)(H,161,174)(H,162,175)(H,189,190)(H,191,192)(H2,193,194,195)(H2,196,197,198)/p-9/t104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138+,139-,140+,141-,142-,143-,144-,145-,146+,147+,148+,149-,150-,151-,152+,155-,156-/m1/s1 C156H279N6O56P2 -9 Marvin 26.1 7 2026-09-22 +CPD2B4Q-25 InChIKey BAAPHJYFKVWGID-UWGJJAGPSA-E Marvin 26.1 7 2026-09-22 +CPD2B4Q-26 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-26 InChI InChI=1S/C150H277N5O52P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-120(168)192-104(84-79-72-65-58-53-45-40-33-26-19-12-5)91-117(165)153-125-127(155-119(167)93-106(86-78-71-63-35-28-21-14-7)194-122(170)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)143(190-101-114-128(171)124(152-116(164)90-103(161)83-76-69-64-57-52-44-39-32-25-18-11-4)126(144(199-114)207-209(187,188)189)154-118(166)92-105(85-77-70-62-34-27-20-13-6)193-121(169)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)200-115(139(125)206-208(184,185)186)102-191-149(147(180)181)95-110(203-150(148(182)183)94-109(131(174)137(204-150)107(162)96-156)195-145-135(178)134(177)130(173)112(99-159)197-145)140(138(205-149)108(163)97-157)201-146-136(179)141(132(175)113(100-160)198-146)202-142-123(151)133(176)129(172)111(98-158)196-142/h103-115,123-146,156-163,171-179H,8-102,151H2,1-7H3,(H,152,164)(H,153,165)(H,154,166)(H,155,167)(H,180,181)(H,182,183)(H2,184,185,186)(H2,187,188,189)/p-10/t103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134+,135-,136+,137-,138-,139-,140-,141+,142+,143-,144-,145-,146+,149-,150-/m1/s1 C150H267N5O52P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-26 InChIKey ZPQJLCMWKWZRHA-ODGDRNOMSA-D Marvin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arvin 26.1 7 2026-09-22 +CPD2B4Q-27 InChI InChI=1S/C144H266N4O48P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-118(160)183-103(84-79-72-65-58-53-45-40-33-26-19-12-5)91-115(157)146-122-124(148-117(159)93-105(86-78-71-63-35-28-21-14-7)185-120(162)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)137(181-100-112-125(163)121(145-114(156)90-102(153)83-76-69-64-57-52-44-39-32-25-18-11-4)123(138(189-112)196-198(178,179)180)147-116(158)92-104(85-77-70-62-34-27-20-13-6)184-119(161)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2)190-113(135(122)195-197(175,176)177)101-182-143(141(171)172)95-109(136(134(194-143)107(155)97-150)191-140-132(170)130(168)127(165)111(99-152)188-140)192-144(142(173)174)94-108(128(166)133(193-144)106(154)96-149)186-139-131(169)129(167)126(164)110(98-151)187-139/h102-113,121-140,149-155,163-170H,8-101H2,1-7H3,(H,145,156)(H,146,157)(H,147,158)(H,148,159)(H,171,172)(H,173,174)(H2,175,176,177)(H2,178,179,180)/p-10/t102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,121-,122-,123-,124-,125-,126-,127-,128-,129+,130+,131-,132+,133-,134-,135-,136-,137-,138-,139-,140+,143-,144-/m1/s1 C144H256N4O48P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-27 InChIKey NUUPVROCKSSTIU-UVABBGOSSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-28 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-28 InChI InChI=1S/C138H256N4O43P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-116(153)174-102(84-79-72-65-58-53-45-40-33-26-19-12-5)91-113(150)140-120-122(142-115(152)93-104(86-78-71-63-35-28-21-14-7)176-118(155)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)132(180-111(131(120)184-186(166,167)168)100-173-137(135(162)163)95-108(126(159)130(182-137)106(148)97-144)181-138(136(164)165)94-107(125(158)129(183-138)105(147)96-143)177-134-128(161)127(160)124(157)109(98-145)178-134)172-99-110-123(156)119(139-112(149)90-101(146)83-76-69-64-57-52-44-39-32-25-18-11-4)121(133(179-110)185-187(169,170)171)141-114(151)92-103(85-77-70-62-34-27-20-13-6)175-117(154)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h101-111,119-134,143-148,156-161H,8-100H2,1-7H3,(H,139,149)(H,140,150)(H,141,151)(H,142,152)(H,162,163)(H,164,165)(H2,166,167,168)(H2,169,170,171)/p-10/t101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,119-,120-,121-,122-,123-,124-,125-,126-,127+,128-,129-,130-,131-,132-,133-,134-,137-,138-/m1/s1 C138H246N4O43P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-28 InChIKey ZNWSQLDNXJOGBP-FDLHZYIASA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-3 SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]4O[*])[C@@H]3O)[C@@H]2O)[C@@H]1O C124H199N8O49P2R -2 Marvin 26.1 7 2026-09-22 +CPD2B4Q-30 SMILE CCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC(C)O)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCC C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-30 InChI InChI=1S/C112H210N4O37P2/c1-6-10-14-18-22-24-39-44-50-56-62-66-82(120)71-92(126)113-97-99(115-93(127)72-83(121)67-60-54-47-20-16-12-8-3)108(153-155(141,142)143)147-90(102(97)132)79-144-107-100(116-94(128)73-84(122)68-61-55-48-21-17-13-9-4)98(106(152-154(138,139)140)91(148-107)80-145-111(109(134)135)76-89(103(133)105(150-111)88(125)78-118)149-112(110(136)137)75-86(123)101(131)104(151-112)87(124)77-117)114-95(129)74-85(69-63-57-51-45-40-25-23-19-15-11-7-2)146-96(130)70-64-58-52-46-42-38-36-34-32-30-28-26-27-29-31-33-35-37-41-43-49-53-59-65-81(5)119/h81-91,97-108,117-125,131-133H,6-80H2,1-5H3,(H,113,126)(H,114,129)(H,115,127)(H,116,128)(H,134,135)(H,136,137)(H2,138,139,140)(H2,141,142,143)/p-10/t81?,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,111-,112-/m1/s1 C112H200N4O37P2 -10 Marvin 26.1 7 2026-09-22 +CPD2B4Q-30 InChIKey GHEZCHSIUKPBTH-ZENBHOHMSA-D Marvin 26.1 7 2026-09-22 +CPD2B4Q-5 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-5 InChI InChI=1S/C116H222N4O24P2/c1-8-15-22-29-36-41-46-49-54-59-66-73-80-87-106(127)138-97(84-79-72-65-58-53-45-40-33-26-19-12-5)91-103(124)118-110-112(120-105(126)93-99(86-78-71-63-35-28-21-14-7)140-108(129)89-82-75-68-61-56-51-48-43-38-31-24-17-10-3)115(141-100(94-121)114(110)143-145(131,132)133)137-95-101-113(130)109(117-102(123)90-96(122)83-76-69-64-57-52-44-39-32-25-18-11-4)111(116(142-101)144-146(134,135)136)119-104(125)92-98(85-77-70-62-34-27-20-13-6)139-107(128)88-81-74-67-60-55-50-47-42-37-30-23-16-9-2/h96-101,109-116,121-122,130H,8-95H2,1-7H3,(H,117,123)(H,118,124)(H,119,125)(H,120,126)(H2,131,132,133)(H2,134,135,136)/p-8/t96-,97-,98-,99-,100-,101-,109-,110-,111-,112-,113-,114-,115-,116-/m1/s1 C116H214N4O24P2 -8 Marvin 26.1 7 2026-09-22 +CPD2B4Q-5 InChIKey CKBAXKXHQXDFFC-VDFAKFAASA-F Marvin 26.1 7 2026-09-22 +CPD2B4Q-6 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@@H](CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[C@H]8O[C@H](C)[C@@H](NC=O)[C@H](O)[C@@H]8O[*])[C@@H]7O)[C@@H]6O)[C@H]5NC(C)=O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5N)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6[NH3+])[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4[NH3+])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC C237H416N16O106P2R -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-7 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-7 InChI InChI=1S/C75H125NO21P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-90-98(86,87)97-99(88,89)96-73-64(76-61(14)79)71(65(80)60(13)91-73)94-75-70(85)72(67(82)63(48-78)93-75)95-74-69(84)68(83)66(81)62(47-77)92-74/h25,27,29,31,33,35,37,39,41,43,45,60,62-75,77-78,80-85H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,76,79)(H,86,87)(H,88,89)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,74-,75-/m1/s1 C75H122NO21P2 -3 Marvin 26.1 7 2026-09-22 +CPD2B4Q-7 InChIKey KNAKIEWBJYMYAP-JFDIABRGSA-K Marvin 26.1 7 2026-09-22 +CPD2B4Q-8 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD2B4Q-8 InChI InChI=1S/C82H136N2O25P2/c1-51(2)26-16-27-52(3)28-17-29-53(4)30-18-31-54(5)32-19-33-55(6)34-20-35-56(7)36-21-37-57(8)38-22-39-58(9)40-23-41-59(10)42-24-43-60(11)44-25-45-61(12)46-47-100-110(96,97)109-111(98,99)108-79-68(84-64(15)88)76(69(89)63(14)102-79)105-81-74(94)78(71(91)65(48-85)103-81)107-82-75(95)77(70(90)66(49-86)104-82)106-80-73(93)72(92)67(83-50-87)62(13)101-80/h26,28,30,32,34,36,38,40,42,44,46,50,62-63,65-82,85-86,89-95H,16-25,27,29,31,33,35,37,39,41,43,45,47-49H2,1-15H3,(H,83,87)(H,84,88)(H,96,97)(H,98,99)/p-4/b52-28+,53-30+,54-32-,55-34-,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-/t62-,63-,65-,66-,67-,68-,69-,70-,71-,72+,73+,74+,75+,76-,77+,78+,79-,80-,81-,82-/m1/s1 C82H132N2O25P2 -4 Marvin 26.1 7 2026-09-22 +CPD2B4Q-8 InChIKey LGIWDNCKVQXHLX-FOFIHUHRSA-J Marvin 26.1 7 2026-09-22 +CPD2B4Q-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](N=C(C)[O-])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](N=C[O-])[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-9 InChI InChI=1S/C89H147N3O29P2/c1-53(2)27-17-28-54(3)29-18-30-55(4)31-19-32-56(5)33-20-34-57(6)35-21-36-58(7)37-22-38-59(8)39-23-40-60(9)41-24-42-61(10)43-25-44-62(11)45-26-46-63(12)47-48-110-122(106,107)121-123(108,109)120-85-72(92-67(16)97)81(73(98)66(15)113-85)116-87-79(104)82(74(99)68(49-93)114-87)117-88-80(105)83(75(100)69(50-94)115-88)118-89-84(77(102)71(91-52-96)65(14)112-89)119-86-78(103)76(101)70(90-51-95)64(13)111-86/h27,29,31,33,35,37,39,41,43,45,47,51-52,64-66,68-89,93-94,98-105H,17-26,28,30,32,34,36,38,40,42,44,46,48-50H2,1-16H3,(H,90,95)(H,91,96)(H,92,97)(H,106,107)(H,108,109)/p-5/b54-29+,55-31+,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-,63-47-/t64-,65-,66-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85-,86-,87-,88-,89-/m1/s1 C89H142N3O29P2 -5 Marvin 26.1 7 2026-09-22 +CPD2B4Q-9 InChIKey QVXLMQVTEBOFGS-BKTCIITKSA-I Marvin 26.1 7 2026-09-22 +CPD2DNV-1 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCC C40H75NO12P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-1 InChI InChI=1S/C40H78NO12P/c1-3-5-7-9-11-13-15-16-18-20-21-23-25-27-32(43)29-35(45)41-37-39(38(47)34(31-42)51-40(37)53-54(48,49)50)52-36(46)30-33(44)28-26-24-22-19-17-14-12-10-8-6-4-2/h32-34,37-40,42-44,47H,3-31H2,1-2H3,(H,41,45)(H2,48,49,50)/p-3/t32-,33-,34-,37-,38-,39-,40-/m1/s1 C40H75NO12P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-1 InChIKey YAAFMSXHKVCUNP-KSZNJDSBSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-11 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD2DNV-11 InChI InChI=1S/C122H231N3O32P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)149-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-112-118(154-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)150-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)116(156-158(141,142)143)104(96-147-122(121(139)140)93-101(129)113(137)115(155-122)102(130)94-126)152-119(112)146-95-103-114(138)117(153-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)111(120(151-103)157-159(144,145)148-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-138H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,139,140)(H,144,145)(H2,141,142,143)/p-5/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H226N3O32P2 -5 Marvin 26.1 7 2026-09-22 +CPD2DNV-11 InChIKey JFEBDMYNROMPQY-SLCGTEGASA-I Marvin 26.1 7 2026-09-22 +CPD2DNV-12 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C122H227N3O29P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-12 InChI InChI=1S/C122H230N3O29P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-107(133)147-99(83-77-71-65-59-52-41-35-29-23-17-11-5)91-106(132)125-111-117(152-110(136)92-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)148-108(134)86-80-74-67-61-53-42-36-30-24-18-12-6)115(139)104(96-145-122(121(140)141)93-101(129)113(137)116(153-122)102(130)94-126)149-119(111)144-95-103-114(138)118(151-109(135)90-98(128)82-76-70-64-57-51-40-34-28-22-16-10-4)112(120(150-103)154-155(142,143)146-88-87-123)124-105(131)89-97(127)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-104,111-120,126-130,137-139H,7-96,123H2,1-6H3,(H,124,131)(H,125,132)(H,140,141)(H,142,143)/p-3/t97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,122-/m1/s1 C122H227N3O29P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-12 InChIKey KHBZRBJGXYTPKO-SLCGTEGASA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-13 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C90H167N3O26P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-13 InChI InChI=1S/C90H170N3O26P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-77(101)114-70(57-53-49-45-41-36-28-24-20-16-12-8-4)63-76(100)92-79-84(106)82(104)74(67-112-90(89(107)108)64-71(97)81(103)85(118-90)72(98)65-94)115-87(79)111-66-73-83(105)86(117-78(102)62-69(96)56-52-48-44-39-35-27-23-19-15-11-7-3)80(88(116-73)119-120(109,110)113-60-59-91)93-75(99)61-68(95)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h68-74,79-88,94-98,103-106H,5-67,91H2,1-4H3,(H,92,100)(H,93,99)(H,107,108)(H,109,110)/p-3/t68-,69-,70-,71-,72-,73-,74-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,90-/m1/s1 C90H167N3O26P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-13 InChIKey SKZWECWRGITHFP-OMQAEXHOSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-14 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C97H179N3O32P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-14 InChI InChI=1S/C97H182N3O32P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-79(110)125-71(57-53-49-45-41-36-28-24-20-16-12-8-4)63-78(109)99-81-85(114)83(112)76(68-123-97(96(118)119)64-72(105)90(91(131-97)74(107)66-102)130-95-88(117)86(115)87(116)89(129-95)73(106)65-101)126-93(81)122-67-75-84(113)92(128-80(111)62-70(104)56-52-48-44-39-35-27-23-19-15-11-7-3)82(94(127-75)132-133(120,121)124-60-59-98)100-77(108)61-69(103)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h69-76,81-95,101-107,112-117H,5-68,98H2,1-4H3,(H,99,109)(H,100,108)(H,118,119)(H,120,121)/p-3/t69-,70-,71-,72-,73+,74-,75-,76-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90-,91-,92-,93-,94-,95-,97-/m1/s1 C97H179N3O32P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-14 InChIKey SSRCTIGLSYBIEP-FRHKQKJUSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-15 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C104H191N3O38P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-15 InChI InChI=1S/C104H194N3O38P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-81(119)136-72(57-53-49-45-41-36-28-24-20-16-12-8-4)63-80(118)106-83-87(123)85(121)78(69-134-104(103(129)130)64-73(113)95(96(144-104)76(116)67-110)142-102-92(128)98(91(127)94(141-102)75(115)66-109)143-101-90(126)88(124)89(125)93(140-101)74(114)65-108)137-99(83)133-68-77-86(122)97(139-82(120)62-71(112)56-52-48-44-39-35-27-23-19-15-11-7-3)84(100(138-77)145-146(131,132)135-60-59-105)107-79(117)61-70(111)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h70-78,83-102,108-116,121-128H,5-69,105H2,1-4H3,(H,106,118)(H,107,117)(H,129,130)(H,131,132)/p-3/t70-,71-,72-,73-,74-,75+,76-,77-,78-,83-,84-,85-,86-,87-,88+,89+,90+,91-,92+,93-,94-,95-,96-,97-,98+,99-,100-,101-,102-,104-/m1/s1 C104H191N3O38P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-15 InChIKey JGQJHCYYFXBSTI-OKLNQXHXSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-16 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C111H203N3O44P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-16 InChI InChI=1S/C111H206N3O44P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-83(128)147-73(57-53-49-45-41-36-28-24-20-16-12-8-4)63-82(127)113-85-89(132)87(130)80(70-145-111(110(140)141)64-74(121)100(101(157-111)78(125)68-118)154-108-96(139)103(95(138)99(152-108)77(124)67-117)155-109-104(93(136)92(135)98(153-109)76(123)66-116)156-107-94(137)90(133)91(134)97(151-107)75(122)65-115)148-105(85)144-69-79-88(131)102(150-84(129)62-72(120)56-52-48-44-39-35-27-23-19-15-11-7-3)86(106(149-79)158-159(142,143)146-60-59-112)114-81(126)61-71(119)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h71-80,85-109,115-125,130-139H,5-70,112H2,1-4H3,(H,113,127)(H,114,126)(H,140,141)(H,142,143)/p-3/t71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95-,96+,97-,98-,99-,100-,101-,102-,103+,104+,105-,106-,107+,108-,109+,111-/m1/s1 C111H203N3O44P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-16 InChIKey RKFZELQOFWWHJQ-JHZPZKKMSA-K Marvin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arvin 26.1 7 2026-09-22 +CPD2DNV-17 InChI InChI=1S/C117H216N3O49P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-85(134)157-74(57-53-49-45-41-36-28-24-20-16-12-8-4)63-84(133)119-87-92(139)90(137)82(159-110(87)154-70-81-91(138)107(161-86(135)62-73(126)56-52-48-44-39-35-27-23-19-15-11-7-3)88(111(160-81)169-170(151,152)156-60-59-118)120-83(132)61-72(125)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)71-155-117(116(149)150)64-75(127)105(106(168-117)78(130)67-123)165-114-101(148)108(100(147)103(162-114)77(129)66-122)166-115-109(97(144)96(143)102(164-115)76(128)65-121)167-113-99(146)94(141)95(142)104(163-113)79(131)69-153-112-98(145)93(140)89(136)80(68-124)158-112/h72-82,87-115,121-131,136-148H,5-71,118H2,1-4H3,(H,119,133)(H,120,132)(H,149,150)(H,151,152)/p-3/t72-,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,87-,88-,89+,90-,91-,92-,93+,94+,95+,96+,97+,98-,99+,100-,101+,102-,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-,114-,115-,117-/m1/s1 C117H213N3O49P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-17 InChIKey UKJTZFZNKFKZBK-HRDYNUEFSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-18 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@H](O)CO[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C123H223N3O54P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-18 InChI InChI=1S/C123H226N3O54P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-87(141)166-75(57-53-49-45-41-36-28-24-20-16-12-8-4)63-86(140)125-89-94(146)92(144)84(169-115(89)163-71-83-93(145)112(171-88(142)62-74(133)56-52-48-44-39-35-27-23-19-15-11-7-3)90(116(170-83)180-181(160,161)165-60-59-124)126-85(139)61-73(132)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2)72-164-123(122(158)159)64-76(134)109(110(179-123)79(137)67-129)175-120-105(157)113(104(156)107(172-120)78(136)66-128)177-121-114(99(151)98(150)106(174-121)77(135)65-127)178-119-102(154)96(148)97(149)108(173-119)80(138)70-162-117-103(155)100(152)111(82(69-131)168-117)176-118-101(153)95(147)91(143)81(68-130)167-118/h73-84,89-121,127-138,143-157H,5-72,124H2,1-4H3,(H,125,140)(H,126,139)(H,158,159)(H,160,161)/p-3/t73-,74-,75-,76-,77-,78+,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-,94-,95+,96+,97+,98+,99+,100-,101-,102+,103-,104-,105+,106-,107-,108-,109-,110-,111+,112-,113+,114+,115-,116-,117-,118-,119-,120-,121-,123-/m1/s1 C123H223N3O54P -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-18 InChIKey MUWGLRQKQFMZCF-FKCDQASESA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-2 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H149N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD2DNV-2 InChI InChI=1S/C80H153N2O20P/c1-5-9-13-17-21-25-29-31-35-39-42-46-50-54-64(85)58-70(89)82-74-78(101-72(91)60-66(87)56-52-47-43-38-34-28-24-20-16-12-8-4)76(93)68(99-80(74)102-103(94,95)96)62-97-79-73(81-69(88)57-63(84)53-49-45-41-37-33-27-23-19-15-11-7-3)77(75(92)67(61-83)98-79)100-71(90)59-65(86)55-51-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92-93H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,94,95,96)/p-4/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H149N2O20P -4 Marvin 26.1 7 2026-09-22 +CPD2DNV-2 InChIKey OWDNOBUMYHPKTG-KWVPDRRSSA-J Marvin 26.1 7 2026-09-22 +CPD2DNV-23 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C82H156N3O19P -2 Marvin 26.1 7 2026-09-22 +CPD2DNV-23 InChI InChI=1S/C82H158N3O19P/c1-5-9-13-17-21-25-29-31-32-34-38-42-46-50-54-58-73(91)100-68(57-53-49-45-41-36-28-24-20-16-12-8-4)63-72(90)84-75-79(95)77(93)69(64-86)101-81(75)98-65-70-78(94)80(103-74(92)62-67(88)56-52-48-44-39-35-27-23-19-15-11-7-3)76(82(102-70)104-105(96,97)99-60-59-83)85-71(89)61-66(87)55-51-47-43-40-37-33-30-26-22-18-14-10-6-2/h66-70,75-82,86-88,93-95H,5-65,83H2,1-4H3,(H,84,90)(H,85,89)(H,96,97)/p-2/t66-,67-,68-,69-,70-,75-,76-,77-,78-,79-,80-,81-,82-/m1/s1 C82H156N3O19P -2 Marvin 26.1 7 2026-09-22 +CPD2DNV-23 InChIKey UWWVQZZBIWQWSN-SQFYQTHXSA-L Marvin 26.1 7 2026-09-22 +CPD2DNV-24 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C76H124NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-24 InChI InChI=1S/C76H127NO22P2/c1-49(2)25-15-26-50(3)27-16-28-51(4)29-17-30-52(5)31-18-32-53(6)33-19-34-54(7)35-20-36-55(8)37-21-38-56(9)39-22-40-57(10)41-23-42-58(11)43-24-44-59(12)45-46-92-100(88,89)99-101(90,91)98-74-64(77-61(14)80)72(66(83)63(48-79)94-74)96-76-70(87)73(65(82)60(13)93-76)97-75-69(86)67(84)68(85)71(95-75)62(81)47-78/h25,27,29,31,33,35,37,39,41,43,45,60,62-76,78-79,81-87H,15-24,26,28,30,32,34,36,38,40,42,44,46-48H2,1-14H3,(H,77,80)(H,88,89)(H,90,91)/p-3/b50-27+,51-29+,52-31-,53-33-,54-35-,55-37-,56-39-,57-41-,58-43-,59-45-/t60-,62+,63+,64+,65+,66+,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+/m0/s1 C76H124NO22P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-24 InChIKey RZPZPQTWGRJSQF-GHVMNWEVSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-25 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C82H134NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-25 InChI InChI=1S/C82H137NO27P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-101-111(97,98)110-112(99,100)109-79-66(83-62(14)87)77(69(90)64(48-85)103-79)107-82-75(96)78(67(88)61(13)102-82)108-81-74(95)71(92)72(93)76(106-81)65(49-86)105-80-73(94)70(91)68(89)63(47-84)104-80/h25,27,29,31,33,35,37,39,41,43,45,61,63-82,84-86,88-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,83,87)(H,97,98)(H,99,100)/p-3/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,63+,64+,65+,66+,67+,68+,69+,70-,71-,72-,73+,74-,75-,76+,77+,78+,79+,80+,81+,82+/m0/s1 C82H134NO27P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-25 InChIKey KJWXBPJHKKSRBZ-AZSBQXGLSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-26 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C88H144NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-26 InChI InChI=1S/C88H147NO32P2/c1-51(2)25-15-26-52(3)27-16-28-53(4)29-17-30-54(5)31-18-32-55(6)33-19-34-56(7)35-20-36-57(8)37-21-38-58(9)39-22-40-59(10)41-23-42-60(11)43-24-44-61(12)45-46-111-122(106,107)121-123(108,109)120-84-68(89-63(14)93)82(72(97)65(48-91)113-84)118-88-80(105)83(69(94)62(13)112-88)119-87-79(104)75(100)76(101)81(117-87)66(49-92)115-86-78(103)74(99)71(96)67(116-86)50-110-85-77(102)73(98)70(95)64(47-90)114-85/h25,27,29,31,33,35,37,39,41,43,45,62,64-88,90-92,94-105H,15-24,26,28,30,32,34,36,38,40,42,44,46-50H2,1-14H3,(H,89,93)(H,106,107)(H,108,109)/p-3/b52-27+,53-29+,54-31-,55-33-,56-35-,57-37-,58-39-,59-41-,60-43-,61-45-/t62-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77+,78+,79-,80-,81+,82+,83+,84+,85-,86-,87+,88+/m0/s1 C88H144NO32P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-26 InChIKey JWISTGDDIQAEBG-CJQSNTCISA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-27 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C94H154NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-27 InChI InChI=1S/C94H157NO37P2/c1-52(2)25-15-26-53(3)27-16-28-54(4)29-17-30-55(5)31-18-32-56(6)33-19-34-57(7)35-20-36-58(8)37-21-38-59(9)39-22-40-60(10)41-23-42-61(11)43-24-44-62(12)45-46-121-133(115,116)132-134(117,118)131-89-70(95-64(14)99)87(75(104)66(48-97)123-89)129-94-85(114)88(71(100)63(13)122-94)130-93-84(113)79(108)80(109)86(128-93)67(49-98)125-92-83(112)78(107)74(103)69(127-92)51-120-91-82(111)77(106)73(102)68(126-91)50-119-90-81(110)76(105)72(101)65(47-96)124-90/h25,27,29,31,33,35,37,39,41,43,45,63,65-94,96-98,100-114H,15-24,26,28,30,32,34,36,38,40,42,44,46-51H2,1-14H3,(H,95,99)(H,115,116)(H,117,118)/p-3/b53-27+,54-29+,55-31-,56-33-,57-35-,58-37-,59-39-,60-41-,61-43-,62-45-/t63-,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-,77-,78-,79-,80-,81+,82+,83+,84-,85-,86+,87+,88+,89+,90-,91-,92-,93+,94+/m0/s1 C94H154NO37P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-27 InChIKey LZCNYKMRTRZJLZ-YHGWDBGISA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-28 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C100H164NO42P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-28 InChI InChI=1S/C100H167NO42P2/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-130-144(124,125)143-145(126,127)142-94-72(101-65(14)106)91(77(111)67(48-103)132-94)139-100-89(123)92(73(107)64(13)131-100)140-99-87(121)82(116)83(117)90(138-99)69(50-105)135-97-85(119)81(115)76(110)71(137-97)52-128-95-84(118)80(114)75(109)70(136-95)51-129-96-88(122)93(78(112)68(49-104)133-96)141-98-86(120)79(113)74(108)66(47-102)134-98/h25,27,29,31,33,35,37,39,41,43,45,64,66-100,102-105,107-123H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,101,106)(H,124,125)(H,126,127)/p-3/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t64-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83-,84+,85+,86+,87-,88+,89-,90+,91+,92+,93-,94+,95-,96-,97-,98+,99+,100+/m0/s1 C100H164NO42P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-28 InChIKey VLXBKAVNXAYIFK-NNXCNTITSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-29 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C107H176NO48P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-29 InChI InChI=1S/C107H179NO48P2/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-141-157(135,136)156-158(137,138)155-100-74(108-66(14)114)96(78(119)68(48-110)143-100)151-106-92(133)97(75(116)65(13)142-106)152-105-90(131)84(125)86(127)95(150-105)71(51-113)146-103-88(129)82(123)77(118)73(148-103)53-139-101-87(128)81(122)76(117)72(147-101)52-140-102-91(132)98(79(120)69(49-111)144-102)154-107-93(134)99(80(121)70(50-112)145-107)153-104-89(130)83(124)85(126)94(149-104)67(115)47-109/h25,27,29,31,33,35,37,39,41,43,45,65,67-107,109-113,115-134H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,108,114)(H,135,136)(H,137,138)/p-3/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t65-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87+,88+,89-,90-,91+,92-,93+,94+,95+,96+,97+,98-,99-,100+,101-,102-,103-,104+,105+,106+,107+/m0/s1 C107H176NO48P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-29 InChIKey QELVMWBXKRCQQT-FLNSXZEKSA-K Marvin 26.1 7 2026-09-22 +CPD2DNV-3 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-3 InChI InChI=1S/C80H154N2O23P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-63(84)57-69(88)81-73-77(102-71(90)59-65(86)55-51-47-43-38-34-28-24-20-16-12-8-4)75(92)68(101-80(73)105-107(96,97)98)62-99-79-74(82-70(89)58-64(85)54-50-45-41-37-33-27-23-19-15-11-7-3)78(76(67(61-83)100-79)104-106(93,94)95)103-72(91)60-66(87)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2/h63-68,73-80,83-87,92H,5-62H2,1-4H3,(H,81,88)(H,82,89)(H2,93,94,95)(H2,96,97,98)/p-6/t63-,64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-/m1/s1 C80H148N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-3 InChIKey CEQXPKFEIWUCPU-KWVPDRRSSA-H Marvin 26.1 7 2026-09-22 +CPD2DNV-30 SMILE C[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2N=C(C)[O-])[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CO)O[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]8O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H]7O)[C@H]6O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O C114H188NO54P2 -3 Marvin 26.1 7 2026-09-22 +CPD2DNV-30 InChI 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C181H296N4O102P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-40 InChI 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C181H296N4O102P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-40 InChIKey CJXHQTLMQXZWIY-ZPXJEBACSA-H Marvin 26.1 7 2026-09-22 +CPD2DNV-41 SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@H]6[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](O[C@@H]9[C@H](O)[C@@H](O[C@@H]%10[C@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](CO)O[C@H](O[C@H]%12[C@H](O)[C@@H](CO)O[C@H](OC[C@H]%13O[C@H](OC[C@H]%14O[C@H](O[C@H](CO)[C@H]%15O[C@H](O[C@@H]%16[C@H](O)[C@H](C)O[C@H](O[C@H]%17[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]%17N=C(C)[O-])[C@H]%16O)[C@@H](O)[C@@H](O)[C@@H]%15O)[C@H](O)[C@@H](O)[C@@H]%14O)[C@H](O)[C@@H](O)[C@@H]%13O)[C@@H]%12O)[C@@H]%11O)O[C@H]([C@H](O)CO)[C@H]%10O)O[C@H]([C@H](O)CO)[C@H]9O)O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]8O)[C@H](N=C(C)[O-])[C@H]7O[C@@H]7O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@H](O)[C@@H]6O)[C@H](N=C(C)[O-])[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](N=C(C)[O-])[C@H]3O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-41 InChI InChI=1S/C187H312N4O106P2/c1-69(2)32-22-33-70(3)34-23-35-71(4)36-24-37-72(5)38-25-39-73(6)40-26-41-74(7)42-27-43-75(8)44-28-45-76(9)46-29-47-77(10)48-30-49-78(11)50-31-51-79(12)52-53-258-298(252,253)297-299(254,255)296-171-104(188-85(18)205)155(117(221)94(59-197)264-171)283-180-143(247)159(112(216)84(17)263-180)288-179-139(243)127(231)130(234)151(279-179)98(63-201)273-178-138(242)126(230)116(220)103(275-178)68-256-172-133(237)125(229)115(219)102(274-172)67-257-173-142(246)160(118(222)95(60-198)265-173)289-182-145(249)162(120(224)97(62-200)267-182)290-183-146(250)163(140(244)149(276-183)90(210)55-193)291-184-147(251)164(141(245)150(277-184)91(211)56-194)292-187-167(132(236)131(235)148(278-187)89(209)54-192)294-170-107(191-88(21)208)158(286-176-136(240)123(227)110(214)82(15)261-176)154(101(66-204)272-170)281-185-165(128(232)113(217)92(57-195)268-185)293-169-106(190-87(20)207)156(284-174-134(238)121(225)108(212)80(13)259-174)152(99(64-202)271-169)280-181-144(248)161(119(223)96(61-199)266-181)287-168-105(189-86(19)206)157(285-175-135(239)122(226)109(213)81(14)260-175)153(100(65-203)270-168)282-186-166(129(233)114(218)93(58-196)269-186)295-177-137(241)124(228)111(215)83(16)262-177/h32,34,36,38,40,42,44,46,48,50,52,80-84,89-187,192-204,209-251H,22-31,33,35,37,39,41,43,45,47,49,51,53-68H2,1-21H3,(H,188,205)(H,189,206)(H,190,207)(H,191,208)(H,252,253)(H,254,255)/p-6/b70-34+,71-36+,72-38-,73-40-,74-42-,75-44-,76-46-,77-48-,78-50-,79-52-/t80-,81-,82-,83-,84-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113-,114-,115+,116+,117+,118+,119-,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133+,134-,135-,136-,137-,138+,139-,140+,141+,142+,143-,144+,145+,146-,147-,148+,149+,150+,151+,152+,153+,154+,155+,156+,157+,158+,159+,160-,161-,162-,163-,164-,165+,166+,167-,168-,169+,170+,171+,172-,173-,174-,175-,176-,177-,178-,179+,180+,181-,182+,183+,184+,185-,186-,187+/m0/s1 C187H306N4O106P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-41 InChIKey GADFYTMNQOLWLW-XJBFKPQSSA-H Marvin 26.1 7 2026-09-22 +CPD2DNV-42 SMILE [NH3+]CCCCNC(F)=N C5H13FN3 1 Marvin 26.1 7 2026-09-22 +CPD2DNV-42 InChI InChI=1S/C5H12FN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+1 C5H13FN3 1 Marvin 26.1 7 2026-09-22 +CPD2DNV-42 InChIKey JWVRFTMTEFDMHV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +CPD2DNV-43 SMILE [NH3+]CCCCNC(Cl)=[NH2+] C5H14ClN3 2 Marvin 26.1 7 2026-09-22 +CPD2DNV-43 InChI InChI=1S/C5H12ClN3/c6-5(8)9-4-2-1-3-7/h1-4,7H2,(H2,8,9)/p+2 C5H14ClN3 2 Marvin 26.1 7 2026-09-22 +CPD2DNV-43 InChIKey UVUHNGZPIQBVSD-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CPD2DNV-5 SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCCCC C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-5 InChI InChI=1S/C96H178N2O37P2/c1-5-9-13-17-21-25-29-31-35-39-42-46-49-53-67(101)57-77(108)97-81-89(129-79(110)59-69(103)55-51-47-43-38-34-28-24-20-16-12-8-4)85(114)75(127-92(81)135-137(122,123)124)65-125-91-82(98-78(109)58-68(102)54-50-45-41-37-33-27-23-19-15-11-7-3)90(130-80(111)60-70(104)56-52-48-44-40-36-32-30-26-22-18-14-10-6-2)88(134-136(119,120)121)76(128-91)66-126-95(93(115)116)62-74(84(113)87(132-95)73(107)64-100)131-96(94(117)118)61-71(105)83(112)86(133-96)72(106)63-99/h67-76,81-92,99-107,112-114H,5-66H2,1-4H3,(H,97,108)(H,98,109)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H170N2O37P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-5 InChIKey DPZJODFIKHXYGR-PZSIGWFVSA-F Marvin 26.1 7 2026-09-22 +CPD2DNV-6 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCCCCCC C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-6 InChI InChI=1S/C114H212N2O38P2/c1-6-11-16-21-26-31-36-39-40-43-48-53-58-63-68-73-96(127)145-87(72-67-62-57-52-45-35-30-25-20-15-10-5)77-95(126)116-100-108(149-98(129)76-86(121)71-66-61-56-51-47-42-38-33-28-23-18-13-8-3)106(153-155(137,138)139)93(83-144-113(111(133)134)79-91(102(131)105(151-113)90(124)81-118)150-114(112(135)136)78-88(122)101(130)104(152-114)89(123)80-117)147-109(100)143-82-92-103(132)107(148-97(128)75-85(120)70-65-60-55-49-44-34-29-24-19-14-9-4)99(110(146-92)154-156(140,141)142)115-94(125)74-84(119)69-64-59-54-50-46-41-37-32-27-22-17-12-7-2/h84-93,99-110,117-124,130-132H,6-83H2,1-5H3,(H,115,125)(H,116,126)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/t84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H204N2O38P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-6 InChIKey NMLPBYMKBALXGR-FUXFHGLKSA-F Marvin 26.1 7 2026-09-22 +CPD2DNV-7 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-7 InChI InChI=1S/C128H238N2O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)159-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(164-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)160-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(168-170(151,152)153)106(96-158-127(125(147)148)92-104(116(145)119(166-127)103(137)94-132)165-128(126(149)150)91-101(135)115(144)118(167-128)102(136)93-131)162-123(114)157-95-105-117(146)121(163-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(124(161-105)169-171(154,155)156)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-146H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,147,148)(H,149,150)(H2,151,152,153)(H2,154,155,156)/p-8/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,127-,128-/m1/s1 C128H230N2O39P2 -8 Marvin 26.1 7 2026-09-22 +CPD2DNV-7 InChIKey DHVQQCKMQAJNNP-OFQBUTOVSA-F Marvin 26.1 7 2026-09-22 +CPD2DNV-8 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C128H231N2O36P -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-8 InChI InChI=1S/C128H237N2O36P/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-109(140)157-99(83-77-71-65-59-52-41-35-29-23-17-11-5)89-108(139)130-114-122(162-112(143)90-100(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)158-110(141)86-80-74-67-61-53-42-36-30-24-18-12-6)120(166-167(152,153)154)106(96-156-127(125(148)149)92-104(116(145)119(164-127)103(137)94-132)163-128(126(150)151)91-101(135)115(144)118(165-128)102(136)93-131)160-124(114)155-95-105-117(146)121(161-111(142)88-98(134)82-76-70-64-57-51-40-34-28-22-16-10-4)113(123(147)159-105)129-107(138)87-97(133)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h97-106,113-124,131-137,144-147H,7-96H2,1-6H3,(H,129,138)(H,130,139)(H,148,149)(H,150,151)(H2,152,153,154)/p-6/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123+,124-,127-,128-/m1/s1 C128H231N2O36P -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-8 InChIKey SNQCZLYWOFNGET-CHQCKWDCSA-H Marvin 26.1 7 2026-09-22 +CPD2DNV-9 SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-9 InChI InChI=1S/C130H243N3O39P2/c1-7-13-19-25-31-37-43-46-47-50-56-62-68-73-79-85-111(143)162-101(83-77-71-65-59-52-41-35-29-23-17-11-5)91-110(142)133-116-124(167-114(146)92-102(84-78-72-66-60-55-49-45-39-33-27-21-15-9-3)163-112(144)86-80-74-67-61-53-42-36-30-24-18-12-6)122(171-173(154,155)156)108(98-160-129(127(150)151)94-106(118(148)121(169-129)105(140)96-135)168-130(128(152)153)93-103(138)117(147)120(170-130)104(139)95-134)165-125(116)159-97-107-119(149)123(166-113(145)90-100(137)82-76-70-64-57-51-40-34-28-22-16-10-4)115(126(164-107)172-174(157,158)161-88-87-131)132-109(141)89-99(136)81-75-69-63-58-54-48-44-38-32-26-20-14-8-2/h99-108,115-126,134-140,147-149H,7-98,131H2,1-6H3,(H,132,141)(H,133,142)(H,150,151)(H,152,153)(H,157,158)(H2,154,155,156)/p-6/t99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,129-,130-/m1/s1 C130H237N3O39P2 -6 Marvin 26.1 7 2026-09-22 +CPD2DNV-9 InChIKey COMLULNXIYHTDC-AEILIXROSA-H Marvin 26.1 7 2026-09-22 +CPD2G6Z-10 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[NH3+] C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-22 +CPD2G6Z-10 InChI InChI=1S/C100H186N3O37P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-84(110)130-75(59-53-49-43-37-33-27-21-15-9-3)65-83(109)103-90-96(136-87(113)67-76(60-54-47-40-29-23-17-11-5)131-86(112)66-77(132-88(114)69-101)61-55-48-41-30-24-18-12-6)94(139-142(122,123)124)81(72-129-100(99(117)118)68-79(138-141(119,120)121)91(115)93(137-100)78(107)70-104)134-97(90)128-71-80-92(116)95(135-85(111)64-74(106)58-52-45-39-28-22-16-10-4)89(98(133-80)140-143(125,126)127)102-82(108)63-73(105)57-51-46-42-36-32-26-20-14-8-2/h73-81,89-98,104-107,115-116H,7-72,101H2,1-6H3,(H,102,108)(H,103,109)(H,117,118)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)/p-8/t73-,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,100-/m1/s1 C100H178N3O37P3 -8 Marvin 26.1 7 2026-09-22 +CPD2G6Z-10 InChIKey ZLZMZHADXVVVMJ-DRWJBZHBSA-F Marvin 26.1 7 2026-09-22 +CPD2G6Z-11 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCC)OC(=O)CN=C([O-])C[NH3+] C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-11 InChI InChI=1S/C102H189N4O38P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-86(114)134-76(59-53-49-43-37-33-27-21-15-9-3)65-84(112)106-92-98(140-89(117)67-77(60-54-47-40-29-23-17-11-5)135-88(116)66-78(61-55-48-41-30-24-18-12-6)136-90(118)70-104-85(113)69-103)96(143-146(126,127)128)82(73-133-102(101(121)122)68-80(142-145(123,124)125)93(119)95(141-102)79(110)71-107)138-99(92)132-72-81-94(120)97(139-87(115)64-75(109)58-52-45-39-28-22-16-10-4)91(100(137-81)144-147(129,130)131)105-83(111)63-74(108)57-51-46-42-36-32-26-20-14-8-2/h74-82,91-100,107-110,119-120H,7-73,103H2,1-6H3,(H,104,113)(H,105,111)(H,106,112)(H,121,122)(H2,123,124,125)(H2,126,127,128)(H2,129,130,131)/p-9/t74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1 C102H180N4O38P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-11 InChIKey UMWQOLCMVBCATC-MKBDBFLPSA-E Marvin 26.1 7 2026-09-22 +CPD2G6Z-15 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD2G6Z-15 InChI InChI=1S/C20H23N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H6-,21,22,23,24,27,28,33,34,35,36,37)/q-1/p-1/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 C20H22N10O13P2 -2 Marvin 26.1 7 2026-09-22 +CPD2G6Z-15 InChIKey HLYRGTJGHUAMMH-INFSMZHSSA-M Marvin 26.1 7 2026-09-22 +CPD2G6Z-3 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-22 +CPD2G6Z-3 InChI InChI=1S/C90H170N2O26P2/c1-7-13-19-25-31-34-35-38-44-50-56-62-79(99)111-73(60-54-49-43-37-33-27-21-15-9-3)66-78(98)92-84-88(116-82(102)67-74(61-55-48-41-30-24-18-12-6)112-80(100)64-71(95)58-52-45-39-28-22-16-10-4)86(117-119(104,105)106)75(68-93)113-89(84)110-69-76-85(103)87(115-81(101)65-72(96)59-53-46-40-29-23-17-11-5)83(90(114-76)118-120(107,108)109)91-77(97)63-70(94)57-51-47-42-36-32-26-20-14-8-2/h70-76,83-90,93-96,103H,7-69H2,1-6H3,(H,91,97)(H,92,98)(H2,104,105,106)(H2,107,108,109)/p-6/t70-,71-,72-,73-,74-,75-,76-,83-,84-,85-,86-,87-,88-,89-,90-/m1/s1 C90H164N2O26P2 -6 Marvin 26.1 7 2026-09-22 +CPD2G6Z-3 InChIKey LPQSAHHXMSQLDG-KQTAWNBPSA-H Marvin 26.1 7 2026-09-22 +CPD2G6Z-4 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O[C@H]3O[C@H]([C@H](CO)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H](CO[C@]5(CO)O[C@H](CO)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O[C@@H]4O[C@H]([C@@H](CO)O[C@@H]5O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)C[C@@H]4O[C@H]4O[C@H]([C@@H](O)COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5[NH3+])[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-22 +CPD2G6Z-4 InChI InChI=1S/C150H272N3O78P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-103(171)208-85(60-54-49-43-37-33-27-21-15-9-3)66-102(170)153-109-135(219-106(174)67-86(61-55-48-41-30-24-18-12-6)209-104(172)64-83(163)58-52-45-39-28-22-16-10-4)133(230-233(198,199)200)100(217-141(109)205-78-98-113(178)134(218-105(173)65-84(164)59-53-46-40-29-23-17-11-5)108(142(215-98)231-234(201,202)203)152-101(169)63-82(162)57-51-47-42-36-32-26-20-14-8-2)80-206-149(148(193)194)69-92(229-232(195,196)197)131(130(228-149)89(167)71-155)223-147-126(191)136(137(132(224-147)97(76-160)214-143-122(187)116(181)111(176)94(73-157)212-143)226-146-123(188)117(182)112(177)99(216-146)79-207-150(81-161)138(192)114(179)95(74-158)227-150)225-139-91(68-87(165)127(220-139)96(75-159)213-145-125(190)118(183)120(185)128(221-145)88(166)70-154)210-144-124(189)119(184)121(186)129(222-144)90(168)77-204-140-107(151)115(180)110(175)93(72-156)211-140/h82-100,107-147,154-168,175-192H,7-81,151H2,1-6H3,(H,152,169)(H,153,170)(H,193,194)(H2,195,196,197)(H2,198,199,200)(H2,201,202,203)/p-8/t82-,83-,84-,85-,86-,87+,88-,89-,90+,91+,92-,93-,94-,95-,96-,97+,98-,99-,100-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116+,117+,118-,119+,120-,121+,122-,123-,124+,125-,126+,127+,128+,129-,130-,131-,132-,133-,134-,135-,136-,137+,138+,139+,140?,141-,142-,143-,144+,145-,146+,147+,149-,150-/m1/s1 C150H264N3O78P3 -8 Marvin 26.1 7 2026-09-22 +CPD2G6Z-4 InChIKey VLOMCFAMPXAZTQ-ZHNZPHDHSA-F Marvin 26.1 7 2026-09-22 +CPD2G6Z-5 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD2G6Z-5 InChI InChI=1S/C64H122N2O23P2/c1-5-9-13-17-21-23-27-31-33-37-47(68)41-53(72)65-57-61(86-55(74)43-49(70)39-35-29-25-19-15-11-7-3)59(76)52(85-64(57)89-91(80,81)82)46-83-63-58(66-54(73)42-48(69)38-34-32-28-24-22-18-14-10-6-2)62(60(51(45-67)84-63)88-90(77,78)79)87-56(75)44-50(71)40-36-30-26-20-16-12-8-4/h47-52,57-64,67-71,76H,5-46H2,1-4H3,(H,65,72)(H,66,73)(H2,77,78,79)(H2,80,81,82)/p-6/t47-,48-,49-,50-,51-,52-,57-,58-,59-,60-,61-,62-,63-,64-/m1/s1 C64H116N2O23P2 -6 Marvin 26.1 7 2026-09-22 +CPD2G6Z-5 InChIKey ZWYSPTKZXHBFOJ-DHTDKCAWSA-H Marvin 26.1 7 2026-09-22 +CPD2G6Z-6 SMILE CCCCCCCCCCC[C@@H](O)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-6 InChI InChI=1S/C72H135N2O33P3/c1-5-9-13-17-21-23-27-31-33-37-49(76)41-57(81)73-61-67(102-59(83)43-51(78)39-35-29-25-19-15-11-7-3)64(86)55(100-70(61)107-110(95,96)97)47-98-69-62(74-58(82)42-50(77)38-34-32-28-24-22-18-14-10-6-2)68(103-60(84)44-52(79)40-36-30-26-20-16-12-8-4)66(106-109(92,93)94)56(101-69)48-99-72(71(87)88)45-54(105-108(89,90)91)63(85)65(104-72)53(80)46-75/h49-56,61-70,75-80,85-86H,5-48H2,1-4H3,(H,73,81)(H,74,82)(H,87,88)(H2,89,90,91)(H2,92,93,94)(H2,95,96,97)/p-9/t49-,50-,51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-/m1/s1 C72H126N2O33P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-6 InChIKey PTRHVQHHTWHHPU-POCMSIGLSA-E Marvin 26.1 7 2026-09-22 +CPD2G6Z-7 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCC C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-7 InChI InChI=1S/C86H161N2O34P3/c1-6-11-16-21-26-29-30-33-38-43-48-53-72(96)114-65(52-47-42-37-32-28-23-18-13-8-3)57-71(95)88-76-82(118-74(98)56-64(92)51-46-40-35-25-20-15-10-5)80(121-124(106,107)108)69(61-113-86(85(101)102)58-67(120-123(103,104)105)77(99)79(119-86)66(93)59-89)116-83(76)112-60-68-78(100)81(117-73(97)55-63(91)50-45-39-34-24-19-14-9-4)75(84(115-68)122-125(109,110)111)87-70(94)54-62(90)49-44-41-36-31-27-22-17-12-7-2/h62-69,75-84,89-93,99-100H,6-61H2,1-5H3,(H,87,94)(H,88,95)(H,101,102)(H2,103,104,105)(H2,106,107,108)(H2,109,110,111)/p-9/t62-,63-,64-,65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,86-/m1/s1 C86H152N2O34P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-7 InChIKey AKQXQXLQEVRFQV-HHWRKXCCSA-E Marvin 26.1 7 2026-09-22 +CPD2G6Z-8 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCC)OC(=O)C[C@H](O)CCCCCCCCC C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-8 InChI InChI=1S/C98H183N2O36P3/c1-7-13-19-25-31-34-35-38-44-50-56-62-83(108)127-75(60-54-49-43-37-33-27-21-15-9-3)66-82(107)100-88-94(132-86(111)67-76(61-55-48-41-30-24-18-12-6)128-84(109)64-73(103)58-52-45-39-28-22-16-10-4)92(135-138(119,120)121)80(71-126-98(97(114)115)68-78(134-137(116,117)118)89(112)91(133-98)77(105)69-101)130-95(88)125-70-79-90(113)93(131-85(110)65-74(104)59-53-46-40-29-23-17-11-5)87(96(129-79)136-139(122,123)124)99-81(106)63-72(102)57-51-47-42-36-32-26-20-14-8-2/h72-80,87-96,101-105,112-113H,7-71H2,1-6H3,(H,99,106)(H,100,107)(H,114,115)(H2,116,117,118)(H2,119,120,121)(H2,122,123,124)/p-9/t72-,73-,74-,75-,76-,77-,78-,79-,80-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,98-/m1/s1 C98H174N2O36P3 -9 Marvin 26.1 7 2026-09-22 +CPD2G6Z-8 InChIKey ZSERNXRZDBWVQC-PDMXMMNZSA-E Marvin 26.1 7 2026-09-22 +CPD2G6Z-9 SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1N=C([O-])[C@H](O)CCO C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD2G6Z-9 InChI InChI=1S/C20H31N6O17P2/c1-6-9(23-16(33)7(28)2-3-27)12(30)14(32)19(40-6)42-45(37,38)43-44(35,36)39-4-8-11(29)13(31)18(41-8)26-5-22-10-15(26)24-20(21)25-17(10)34/h5-9,11-14,18-19,27-32H,2-4H2,1H3,(H5-,21,23,24,25,33,34,35,36,37,38)/q-1/p-3/t6-,7-,8-,9-,11-,12+,13-,14+,18-,19-/m1/s1 C20H28N6O17P2 -4 Marvin 26.1 7 2026-09-22 +CPD2G6Z-9 InChIKey YMSBPNJVUVDKBT-PIBSZZAPSA-K Marvin 26.1 7 2026-09-22 +CPD3DJ-11366 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H37NO5P -1 Marvin 26.1 7 2026-09-22 +CPD3DJ-11366 InChI InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/p-1/b15-14+/t17-,18+/m0/s1 C18H37NO5P -1 Marvin 26.1 7 2026-09-22 +CPD3DJ-11366 InChIKey DUYSYHSSBDVJSM-KRWOKUGFSA-M Marvin 26.1 7 2026-09-22 +CPD3DJ-82 SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +CPD3O-0 SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +CPD3O-4151 SMILE OCCc1ccc(O)cc1 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD3O-4151 InChI InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 C8H10O2 0 Marvin 26.1 7 2026-09-22 +CPD3O-4151 InChIKey YCCILVSKPBXVIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CPD3O-4153 SMILE [Cu][*] CuR 0 Marvin 26.1 7 2026-09-22 +CPD3O-4155 SMILE COC(=O)[C@H](O)[C@H](C(C)C)C([O-])=O C8H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD3O-4155 InChI InChI=1S/C8H14O5/c1-4(2)5(7(10)11)6(9)8(12)13-3/h4-6,9H,1-3H3,(H,10,11)/p-1/t5-,6+/m0/s1 C8H13O5 -1 Marvin 26.1 7 2026-09-22 +CPD3O-4155 InChIKey YFUPBIBIDVFELV-NTSWFWBYSA-M Marvin 26.1 7 2026-09-22 +CPD490-7 SMILE CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)[C@H]1C[NH2+]C2=C(N1)C([O-])=NC(=[NH2+])[N-]2 C15H25N5O8 0 Marvin 26.1 7 2026-09-22 +CPD490-7 InChI InChI=1S/C15H24N5O8/c1-4(27-14-11(25)10(24)9(23)6(3-21)28-14)8(22)5-2-17-12-7(18-5)13(26)20-15(16)19-12/h4-6,8-11,14,18,21-25H,2-3H2,1H3,(H3-,16,17,19,20,26)/q-1/p+1/t4?,5-,6-,8?,9-,10+,11-,14-/m1/s1 C15H26N5O8 1 Marvin 26.1 7 2026-09-22 +CPD490-7 InChIKey RPWQKSZFAMSFQQ-CFDRAPQQSA-O Marvin 26.1 7 2026-09-22 +CPD4FS-1 SMILE C[NH+](C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CPD4FS-1 InChI InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/p-2/t8-,10-,11-,12-/m1/s1 C13H22N4O11P2 -2 Marvin 26.1 7 2026-09-22 +CPD4FS-1 InChIKey FOYCPAILIPEVBT-HJQYOEGKSA-L Marvin 26.1 7 2026-09-22 +CPD4FS-5 SMILE OC[C@@H]1O[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD4FS-5 InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4-,5-,6+/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +CPD4FS-5 InChIKey HXXFSFRBOHSIMQ-BYIBVSMXSA-L Marvin 26.1 7 2026-09-22 +CPD4FS-6 SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD4FS-6 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +CPD4FS-6 InChIKey WQZGKKKJIJFFOK-QRXFDPRISA-N Marvin 26.1 7 2026-09-22 +CPD4FS-7 SMILE C\C(=C\CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD4FS-7 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD4FS-7 InChIKey GRJFTUSJGMRSSJ-KICRZJJPSA-N Marvin 26.1 7 2026-09-22 +CPD4FS-8 SMILE C\C(=C/CO)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD4FS-8 InChI InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-7,9,16,18H,8,10H2,1-4H3/b7-5+,11-6+/t15-/m1/s1 C15H22O3 0 Marvin 26.1 7 2026-09-22 +CPD4FS-8 InChIKey GRJFTUSJGMRSSJ-SQGBXOFWSA-N Marvin 26.1 7 2026-09-22 +CPD66-101 SMILE [NH3+][C@@H](CSC1CC(O)C=CC1(O)CC([O-])=O)C([O-])=O C11H16NO6S -1 Marvin 26.1 7 2026-09-22 +CPD66-101 InChI InChI=1S/C11H17NO6S/c12-7(10(16)17)5-19-8-3-6(13)1-2-11(8,18)4-9(14)15/h1-2,6-8,13,18H,3-5,12H2,(H,14,15)(H,16,17)/p-1/t6?,7-,8?,11?/m0/s1 C11H16NO6S -1 Marvin 26.1 7 2026-09-22 +CPD66-101 InChIKey SPXVLTDISXZSFM-UQDZGUCUSA-M Marvin 26.1 7 2026-09-22 +CPD66-102 SMILE CC(C)=CC(O)=NCC([O-])=O C7H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD66-102 InChI InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)/p-1 C7H10NO3 -1 Marvin 26.1 7 2026-09-22 +CPD66-102 InChIKey PFWQSHXPNKRLIV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +CPD66-107 SMILE CCN(CC[NH+](C)C)C(=O)CNCc1cc(ccn1)C(O)=N C15H26N5O2 1 Marvin 26.1 7 2026-09-22 +CPD66-107 InChI 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InChI=1S/C22H32O5/c1-2-3-12-15-20(23)16-13-10-8-6-4-5-7-9-11-14-17-21(27-26)18-19-22(24)25/h3-5,8-14,16-17,20-21,23,26H,2,6-7,15,18-19H2,1H3,(H,24,25)/p-1/b5-4-,10-8-,11-9-,12-3-,16-13+,17-14+/t20-,21+/m0/s1 C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD66-77 InChIKey ZKUDWLWHTKEJGJ-OSKNXYPTSA-M Marvin 26.1 7 2026-09-22 +CPD66-78 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C\C=C/C=C/C=C/C1OC1CCC([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-78 InChI InChI=1S/C22H30O4/c1-2-3-11-14-19(23)15-12-9-7-5-4-6-8-10-13-16-20-21(26-20)17-18-22(24)25/h3-4,6-13,15-16,19-21,23H,2,5,14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,9-7-,10-8+,11-3-,15-12+,16-13+/t19-,20?,21?/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-78 InChIKey JQSJFHDWAHTRSL-JXXQTRHPSA-M Marvin 26.1 7 2026-09-22 +CPD66-79 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C=C/C=C/[C@@H]1O[C@H]1C\C=C/CCC([O-])=O C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-79 InChI InChI=1S/C22H30O4/c1-2-3-9-14-19(23)15-10-6-4-5-7-11-16-20-21(26-20)17-12-8-13-18-22(24)25/h3-12,15-16,19-21,23H,2,13-14,17-18H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,9-3-,12-8-,15-10+,16-11+/t19-,20-,21-/m0/s1 C22H29O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-79 InChIKey BOFBVWROGCPAFH-LDOXQWQISA-M Marvin 26.1 7 2026-09-22 +CPD66-80 SMILE CC\C=C/C[C@H](OO)\C=C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-80 InChI InChI=1S/C22H32O4/c1-2-3-15-18-21(26-25)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(23)24/h3,5-8,11-16,19,21,25H,2,4,9-10,17-18,20H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,13-11-,14-12-,15-3-,19-16+/t21-/m0/s1 C22H31O4 -1 Marvin 26.1 7 2026-09-22 +CPD66-80 InChIKey BNHQALRBDJVUQB-YTQNUIGOSA-M Marvin 26.1 7 2026-09-22 +CPD66-81 SMILE CC\C=C/C[C@H](O)\C=C\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCC([O-])=O C22H31O5 -1 Marvin 26.1 7 2026-09-22 +CPD66-81 InChI 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InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)22-9-10-23-26(3,4)24(31)13-15-28(23,6)21(22)12-16-30(29,8)25(27)20(19)2/h9,19-21,23-25,31H,10-18H2,1-8H3/t19-,20+,21+,23+,24+,25-,27-,28-,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +CPDQT-50 InChIKey TZVDWGXUGGUMCE-JVHXOXOBSA-N Marvin 26.1 7 2026-09-22 +CPDQT-505 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2R 0 Marvin 26.1 7 2026-09-22 +CPDQT-507 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2R 0 Marvin 26.1 7 2026-09-22 +CPDQT-509 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2R 0 Marvin 26.1 7 2026-09-22 +CPDQT-520 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)COP([O-])([O-])=O C40H75O13P2 -3 Marvin 26.1 7 2026-09-22 +CPDQT-520 InChI InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/p-3/b18-17-/t37-,38+/m0/s1 C40H75O13P2 -3 Marvin 26.1 7 2026-09-22 +CPDQT-520 InChIKey WQMDYQSTTXRXLQ-HGWHEPCSSA-K Marvin 26.1 7 2026-09-22 +CPDQT-522 SMILE CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C34H58O10 0 Marvin 26.1 7 2026-09-22 +CPDQT-522 InChI InChI=1S/C34H58O10/c1-15(2)16(3)31(44-32-30(42)29(41)28(40)26(14-35)43-32)27(39)17(4)19-7-8-20-18-11-23(36)22-12-24(37)25(38)13-34(22,6)21(18)9-10-33(19,20)5/h15-22,24-32,35,37-42H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,24-,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+/m0/s1 C34H58O10 0 Marvin 26.1 7 2026-09-22 +CPDQT-522 InChIKey OZXMTRULWNHBRI-JGRCFTTDSA-N Marvin 26.1 7 2026-09-22 +CPDQT-523 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CC[C@H](C)C1=NC2=C(CCCNC(N)=[NH2+])NC(=CN2C1=O)c1c[nH]c2ccccc12 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +CYPRIDINA-LUCIFERIN InChI InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26-27H,3,6,9-10H2,1-2H3,(H4,23,24,25)/p+1/t13-/m0/s1 C22H28N7O 1 Marvin 26.1 7 2026-09-22 +CYPRIDINA-LUCIFERIN InChIKey ZWPWSXGBDMGKKS-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +CYS SMILE [NH3+][C@@H](CS)C([O-])=O C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +CYS InChI InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S 0 Marvin 26.1 7 2026-09-22 +CYS InChIKey XUJNEKJLAYXESH-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +CYS-GLY SMILE [NH3+][C@@H](CS)C([O-])=NCC([O-])=O C5H9N2O3S -1 Marvin 26.1 7 2026-09-22 +CYS-GLY InChI InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3S -1 Marvin 26.1 7 2026-09-22 +CYS-GLY InChIKey ZUKPVRWZDMRIEO-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +CYSTAMINE SMILE [NH3+]CCSSCC[NH3+] C4H14N2S2 2 Marvin 26.1 7 2026-09-22 +CYSTAMINE InChI InChI=1S/C4H12N2S2/c5-1-3-7-8-4-2-6/h1-6H2/p+2 C4H14N2S2 2 Marvin 26.1 7 2026-09-22 +CYSTAMINE InChIKey APQPRKLAWCIJEK-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +CYTIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +CYTIDINE InChI InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H12N3O5 -1 Marvin 26.1 7 2026-09-22 +CYTIDINE InChIKey UHDGCWIWMRVCDJ-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +CYTOSINE SMILE [O-]C1=[NH+]C=CC(=N)N1 C4H5N3O 0 Marvin 26.1 7 2026-09-22 +CYTOSINE InChI InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) C4H5N3O 0 Marvin 26.1 7 2026-09-22 +CYTOSINE InChIKey OPTASPLRGRRNAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Caldarchaetidylinositol SMILE OC[C@@H]1CO[*]O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)CO[*]O1 C12H22O14PR2 -1 Marvin 26.1 7 2026-09-22 +Calendoyl-Lipid SMILE CCCCC\C=C/C=C/C=C/CCCCCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +Callose SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Calmodulin-N6-methyl-L-lysine-22 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Calpain-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Calpain-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Calpain-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Campesteryl-Esters SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O C29H47O2R 0 Marvin 26.1 7 2026-09-22 +Camphor SMILE CC1(C)C2CCC1(C)C(=O)C2 C10H16O 0 Marvin 26.1 7 2026-09-22 +Camphor InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Camphor InChIKey DSSYKIVIOFKYAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Capsaicinoids SMILE COc1cc(CNC(=O)CC[*])ccc1O C11H14NO3R 0 Marvin 26.1 7 2026-09-22 +Carbamates SMILE [*]OC(=O)N([*])[*] CNO2R3 0 Marvin 26.1 7 2026-09-22 +Carbapenems SMILE [O-]C(=O)C1=C([*])C([*])[C@@H]2C([*])C(=O)N12 C7H3NO3R3 -1 Marvin 26.1 7 2026-09-22 +Carbonyls SMILE [*]C([*])=O COR2 0 Marvin 26.1 7 2026-09-22 +Carboxamides SMILE [*]N([*])C([*])=O CNOR3 0 Marvin 26.1 7 2026-09-22 +Carboxamidine SMILE [*]\[NH+]=C(\[*])N([*])[*] CHN2R4 1 Marvin 26.1 7 2026-09-22 +Carboxyadenylated-CysO SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Carboxyadenylated-MPT-synthases SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Carboxyadenylated-TtuB SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Carboxyadenylated-URM1 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CNC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C14H20N7O9PR 1 Marvin 26.1 7 2026-09-22 +Carboxylate-siderophores SMILE OC(=O)C[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Carboxylated-Biotinylated-MadF-Proteins SMILE [O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C17H26N4O5R2S 0 Marvin 26.1 7 2026-09-22 +Carboxylates SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Carboxylic-esters SMILE [*]OC([*])=O CO2R2 0 Marvin 26.1 7 2026-09-22 +Carboxymethylcellulose SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]2COCC([O-])=O)[C@H](OCC([O-])=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COCC([O-])=O)[C@@H]([*])[C@H](O)[C@H]2O)[C@H](OCC([O-])=O)[C@H]1O C32H44O27R2 -4 Marvin 26.1 7 2026-09-22 +Carboxypeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Carboxypeptidase-A2-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Carboxypeptidase-C-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Carboxypeptidase-T-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Carboxypeptidase-Taq-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Carboxyphthiodiolenone-PpsAE SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCC[*] C39H69N3O12PR3S 0 Marvin 26.1 7 2026-09-22 +Carboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H50O5R -1 Marvin 26.1 7 2026-09-22 +Cardanols SMILE Oc1cccc([*])c1 C6H5OR 0 Marvin 26.1 7 2026-09-22 +Carrageenans SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O[*])[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O[*])[C@@H](O[*])O[C@@H]4CO[*])O[C@H](CO)[C@@H]3O[*])O[C@@H]2CO[*])[C@H](O)[C@@H](O[*])[C@H]1O[*] C24H34O21R8 0 Marvin 26.1 7 2026-09-22 +Carrageenoses SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O[*])[C@@H](O[C@H]2[C@@H](O[*])[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O[*])[C@@H](O[*])O5)[C@@H]2O[*])O3)[C@H](O[*])[C@@H](O[*])[C@H]1O[*] C24H30O19R8 0 Marvin 26.1 7 2026-09-22 +Carveols SMILE CC(=C)C1CC=C(C)C(O)C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +Carveols InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Carveols InChIKey BAVONGHXFVOKBV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Carvones SMILE CC(=C)C1CC=C(C)C(=O)C1 C10H14O 0 Marvin 26.1 7 2026-09-22 +Carvones InChI InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3 C10H14O 0 Marvin 26.1 7 2026-09-22 +Carvones InChIKey ULDHMXUKGWMISQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Caseins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-10-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-2-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-3-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-4-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-5-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Caspase-6-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5R3 0 Marvin 26.1 7 2026-09-22 +Caspase-7-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5R3 0 Marvin 26.1 7 2026-09-22 +Caspase-8-Substrates SMILE [O-]C(=O)C[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)O[*] C6H7N2O5R3 0 Marvin 26.1 7 2026-09-22 +Caspase-9-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Castasterone-Sulfates SMILE CC(C)[C@H](C)[C@@H](O[*])[C@H](O[*])[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O[*])[C@@H](C[C@]4(C)[C@H]3CC[C@]12C)O[*] C28H44O5R4 0 Marvin 26.1 7 2026-09-22 +Catechloamines SMILE Oc1ccc(cc1O)C([*])C[NH2+][*] C8H10NO2R2 1 Marvin 26.1 7 2026-09-22 +Catechols SMILE Oc1c(O)c([*])c([*])c([*])c1[*] C6H2O2R4 0 Marvin 26.1 7 2026-09-22 +Cathepsin-X-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +CblC SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +CblD SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +CcmCDE-Complex SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +CcmCDE-Complex-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5R2 0 Marvin 26.1 7 2026-09-22 +CcmE-Protein-Heme SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(CCn6cncc6C[C@H]([NH2+][*])C([*])=O)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C40H38FeN7O5R2 0 Marvin 26.1 7 2026-09-22 +CcmE-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +CcmH-CcmG SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C([*])=O C20H28N8O8R8S4 2 Marvin 26.1 7 2026-09-22 +Cellobiosides SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C12H21O11R 0 Marvin 26.1 7 2026-09-22 +Cellodextrins SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19R2 0 Marvin 26.1 7 2026-09-22 +Cellulose-D-Gluconate SMILE OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C([O-])=O C24H40O21R -1 Marvin 26.1 7 2026-09-22 +Cellulose-D-glucono-1-5-lactone SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)C(=O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H39O20R 0 Marvin 26.1 7 2026-09-22 +Cephalosporins SMILE [O-]C(=O)C1=C([*])CS[C@@H]2[C@H]([*])C(=O)N12 C7H4NO3R2S -1 Marvin 26.1 7 2026-09-22 +Cephamycins SMILE CO[C@]12SCC([*])=C(N1C(=O)[C@H]2[*])C([O-])=O C8H6NO4R2S -1 Marvin 26.1 7 2026-09-22 +Ceramide-AH SMILE OC[C@H](NC(=O)C(O)[*])[C@H](O)\C=C\[C@H](O)[*] C8H13NO5R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-AP SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[C@H](O)[*] C6H11NO5R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-AS SMILE OC[C@H](NC(=O)C(O)[*])C(O)\C=C\[*] C7H11NO4R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-AdS SMILE OC[C@H](NC(=O)[C@@H](O)[*])[C@H](O)[*] C5H9NO4R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-EOH SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[C@H](O)[*] C26H44NO6R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-EOP SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[C@H](O)[*] C24H42NO6R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-EOS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO5R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-EOdS SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)[*] C23H40NO5R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-NH SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[C@H](O)[*] C8H15NO4R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-NP SMILE OC[C@H](NC(=O)C[*])[C@H](O)[C@H](O)[*] C6H11NO4R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-NS SMILE OC[C@H](NC(=O)C[*])[C@H](O)\C=C\[*] C7H11NO3R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-NdS SMILE OC[C@H](NC(=O)C[*])[C@H](O)CC[*] C7H13NO3R2 0 Marvin 26.1 7 2026-09-22 +Ceramide-Phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6PR2 0 Marvin 26.1 7 2026-09-22 +Ceramide-Phosphoethanolamines SMILE [NH3+]CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C6H13N2O6PR2 0 Marvin 26.1 7 2026-09-22 +Ceramide-Phosphoglycerolphosphates SMILE O[C@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H12NO11P2R2 -3 Marvin 26.1 7 2026-09-22 +Ceramide-Phosphoglycerols SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C7H13NO8PR2 -1 Marvin 26.1 7 2026-09-22 +Ceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[*] C4H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Ceramides-PE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[NH3+])NC([*])=O C21H42N2O6PR 0 Marvin 26.1 7 2026-09-22 +Cerebroside-3-sulfates SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11R2S -1 Marvin 26.1 7 2026-09-22 +Cerebrosides SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)C1O C10H17NO8R2 0 Marvin 26.1 7 2026-09-22 +Cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Chalcone-Synthase SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Chalcone-Synthase-Tetraketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C29H38N3O12PR2S 0 Marvin 26.1 7 2026-09-22 +Chalcones SMILE Oc1ccc(\C=C\C(=O)c2c(O)cc(O)cc2[*])cc1 C15H11O4R 0 Marvin 26.1 7 2026-09-22 +Charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)C(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Charged-ALA-tRNAs SMILE C[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C31H40N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-ARG-tRNAs SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H48N15O22P3R -1 Marvin 26.1 7 2026-09-22 +Charged-ASN-tRNAs SMILE N[C@@H](CC(N)=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C32H41N13O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-ASP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3R -3 Marvin 26.1 7 2026-09-22 +Charged-CYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CS)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3RS -2 Marvin 26.1 7 2026-09-22 +Charged-D-Ala-Carrier-Proteins SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Charged-GLN-tRNAs SMILE NC(=O)CC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H43N13O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-GLT-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3R -3 Marvin 26.1 7 2026-09-22 +Charged-GLY-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)C[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-HIS-tRNAs SMILE N[C@@H](Cc1c[nH]cn1)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C34H42N14O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-ILE-tRNAs SMILE CC[C@H](C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-LEU-tRNAs SMILE CC(C)C[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C34H46N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-LYS-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3R -1 Marvin 26.1 7 2026-09-22 +Charged-MET-tRNAs SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3RS -2 Marvin 26.1 7 2026-09-22 +Charged-PHE-tRNAs SMILE N[C@@H](Cc1ccccc1)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C37H44N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-PRO-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]2CCC[NH2+]2)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H42N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-PYL-tRNAs SMILE C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@H]([NH3+])C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)ncnc12 C40H54N14O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-SAM-Carrier-Proteins SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PR2S2 2 Marvin 26.1 7 2026-09-22 +Charged-SEC-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])C[SeH])[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3RSe -2 Marvin 26.1 7 2026-09-22 +Charged-SER-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-THR-tRNAs SMILE C[C@@H](O)[C@H](N)C(=O)O[C@@H]1[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]([C@@H]1O)n1cnc2c(N)[nH+]cnc12 C32H42N12O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-TRP-tRNAs SMILE N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3R -2 Marvin 26.1 7 2026-09-22 +Charged-VAL-tRNAs SMILE CC(C)[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3R -2 Marvin 26.1 7 2026-09-22 +Charged-fMET-tRNAs SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3R2S 0 Marvin 26.1 7 2026-09-22 +Charged-peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS[*] C14H25N3O8PR3S 0 Marvin 26.1 7 2026-09-22 +Charged-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3R2 -1 Marvin 26.1 7 2026-09-22 +Chitin-NAc-2-deoxy-2-amino-D-gluconate SMILE CC(=O)N[C@H]([C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)[C@H](O)CO)C([O-])=O C32H52N4O22R -1 Marvin 26.1 7 2026-09-22 +Chitin-NAc-D-glucono-1-5-lactone SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)C(=O)O[C@@H]3CO)O[C@@H]2CO)O[C@@H]1CO C32H51N4O21R 0 Marvin 26.1 7 2026-09-22 +Chitodextrins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1O[*] C32H52N4O21R2 0 Marvin 26.1 7 2026-09-22 +Chitosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1O[*] C30H51N4O20R2 1 Marvin 26.1 7 2026-09-22 +Chitosan-fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]2[NH3+])[C@@H](CO)O[C@H]1[*] C14H25N2O8R2 1 Marvin 26.1 7 2026-09-22 +Chlorides SMILE Cl[*] ClR 0 Marvin 26.1 7 2026-09-22 +Chlorins SMILE C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3 C20H16N4 0 Marvin 26.1 7 2026-09-22 +Chlorins InChI InChI=1S/C20H16N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-6,9-12,21,24H,7-8H2/b15-9-,16-10-,19-11-,20-12- C20H16N4 0 Marvin 26.1 7 2026-09-22 +Chlorins InChIKey SURLGNKAQXKNSP-DBLYXWCISA-N Marvin 26.1 7 2026-09-22 +Chlorophyllide-e SMILE *CC1:C2:C3:C(:C4:[N]5:C(:C(C):C6:C(C):C(C(C)O):C7:C:C8:C(C=O):C(CC(*)*):C9:C:C:1:[N]:3[Mg]~5(<-[N]:8:9)[N]:7:6)[C@@H](C)[C@@H]4CCC(=O)[O-])CC2=O C34H30MgN4O5R3 -1 Marvin 26.1 7 2026-09-22 +Cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC([*])=O C28H45O2R 0 Marvin 26.1 7 2026-09-22 +Cholesteryl-glucosides SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[*] C27H45OR 0 Marvin 26.1 7 2026-09-22 +Chondroitin-D-glucuronates SMILE O[C@@H]1[C@@H](O)[C@H](O[*])[C@H](O[C@H]1O[*])C([O-])=O C6H7O7R2 -1 Marvin 26.1 7 2026-09-22 +Chondroitin-GalNAc-6S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50R3S2 -4 Marvin 26.1 7 2026-09-22 +Chondroitin-N-acetyl-galactosamines SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[*] C48H73N3O38R3 -1 Marvin 26.1 7 2026-09-22 +Chondroitin-Protein SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H80N3O44R3 -2 Marvin 26.1 7 2026-09-22 +Chondroitin-Sulfate-A SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15R2S -2 Marvin 26.1 7 2026-09-22 +Chondroitin-Sulfate-C SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H19NO15R2S -2 Marvin 26.1 7 2026-09-22 +Chondroitin-Sulfate-D SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18R2S2 -3 Marvin 26.1 7 2026-09-22 +Chondroitin-Sulfate-E SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C14H18NO18R2S2 -3 Marvin 26.1 7 2026-09-22 +Chondroitin-sulfate-GlcA2S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C54H78N3O50R3S2 -4 Marvin 26.1 7 2026-09-22 +Chondroitin-sulfate-disaccharides SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +Chondroitin-sulfate-disaccharides InChI InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10+,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +Chondroitin-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-WUDOWALASA-J Marvin 26.1 7 2026-09-22 +Chondroitin-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H18NO18R2S2 -3 Marvin 26.1 7 2026-09-22 +Chondroitins SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C([O-])=O C28H40N2O23R2 -2 Marvin 26.1 7 2026-09-22 +Chrysolaminarin SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Chymosin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Chymotrypsin-C-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +Chymotrypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +Cinnamoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C=Cc1ccccc1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +Cinnamoyl-CoAs InChI InChI=1S/C30H42N7O17P3S/c1-30(2,25(41)28(42)33-11-10-20(38)32-12-13-58-21(39)9-8-18-6-4-3-5-7-18)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h3-9,16-17,19,23-25,29,40-41H,10-15H2,1-2H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-5/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O17P3S -5 Marvin 26.1 7 2026-09-22 +Cinnamoyl-CoAs InChIKey JVNVHNHITFVWIX-FUEUKBNZSA-I Marvin 26.1 7 2026-09-22 +Cis-2-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C/C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Cis-3-4-dehydrododecanoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-D3-cis-D5-tetradeca-dienoyl-ACPs SMILE CCCCCCCC\C=C/C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C/[*] C33H52N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Cis-Delta5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-Delta7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-Prenyl-tRNAs SMILE C\C(CO)=C\CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cis-delta-3-decenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-tetradec-7-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Citrate-Lyase-Citryl-Form SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC([O-])=O)C([O-])=O C35H50N8O27P3R2S -3 Marvin 26.1 7 2026-09-22 +Citronellals SMILE CC(CCC=C(C)C)CC=O C10H18O 0 Marvin 26.1 7 2026-09-22 +Citronellals InChI InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +Citronellals InChIKey NEHNMFOYXAPHSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Citronellates SMILE CC(CCC=C(C)C)CC([O-])=O C10H17O2 -1 Marvin 26.1 7 2026-09-22 +Citronellates InChI InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1 C10H17O2 -1 Marvin 26.1 7 2026-09-22 +Citronellates InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Citronellols SMILE CC(CCO)CCC=C(C)C C10H20O 0 Marvin 26.1 7 2026-09-22 +Citronellols InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3 C10H20O 0 Marvin 26.1 7 2026-09-22 +Citronellols InChIKey QMVPMAAFGQKVCJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ClbB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbG-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +ClbH-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbN-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +ClbO-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Cleaved-Type-IV-Prepillins SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NOR 1 Marvin 26.1 7 2026-09-22 +CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CmaA-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +CmaA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +CmaD-L-allo-isoleucine SMILE CC[C@@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +CmaD-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Co-a-2-methyladenyl-cobamide SMILE C1(=O)CC[C@@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co-3]568([N+]2=CN([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](C)CN1)[C@H]3O)C1=C(N)NC(C)=NC21)[*])[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C59H88CoN16O14PR 1 Marvin 26.1 7 2026-09-22 +Co-a-5-OCH3-6-CH3-BZD-cobamides SMILE [N+]1=2[Co-3]345([N+]6=C7C=C8[N+]3=C(C(=C3[C@@]([C@@H](CC(=O)N)[C@@H](N43)[C@]1([C@@](CC(N)=O)([C@H](CCC(N)=O)C=2C(C)=C6[C@](CC(=O)N)(C)[C@@H]7CCC(N)=O)C)C)(CCC(NC[C@@H](C)OP(O[C@@H]1[C@@H](CO)O[C@H](n2c[n+]5c3cc(c(cc23)C)OC)[C@@H]1O)(=O)[O-])=O)C)C)[C@H](C8(C)C)CCC(N)=O)[*] C62H88CoN13O15PR 0 Marvin 26.1 7 2026-09-22 +Co-a-5-hydroxybenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)O)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C60H84CoN13O15PR 0 Marvin 26.1 7 2026-09-22 +Co-a-5-methoxy-benzimidazole-cobamides SMILE c1(OC)ccc2n3c[n+](c2c1)[Co-3]124([N+]5=C6[C@H](C(C5=CC5=[N+]1C([C@](C)([C@@H]5CCC(N)=O)CC(N)=O)=C(C1=[N+]2[C@@](C)([C@@H]2N4C([C@](C)(CCC(NC[C@H](OP(O[C@H]4[C@@H](O)[C@@H]3O[C@@H]4CO)([O-])=O)C)=O)[C@H]2CC(N)=O)=C6C)[C@](C)([C@@H]1CCC(N)=O)CC(N)=O)C)(C)C)CCC(N)=O)[*] C61H86CoN13O15PR 0 Marvin 26.1 7 2026-09-22 +Co-a-5-methylbenzimidazolyl-cobamides SMILE C([C@@H]1[C@]2(CCC(NC[C@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])cc(cc5)C)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C61H86CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +Co-a-adenyl-cobamide SMILE C([C@@H]1[C@@]2(CCC(NC[C@@H](OP(O[C@H]3[C@H]([C@@H](n4c5c([n+](c4)[Co-3]467([N+]8=C9[C@H](C(C)(C)C8=CC8=[N+]4C([C@@](CC(N)=O)([C@@H]8CCC(N)=O)C)=C(C)C4=[N+]6[C@]([C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)([C@@H]1N7C2=C9C)C)CCC(N)=O)[*])ncnc5N)O[C@@H]3CO)O)([O-])=O)C)=O)C)C(N)=O C58H83CoN16O14PR 0 Marvin 26.1 7 2026-09-22 +Co-a-benzimidazolyl-cobamides SMILE C1(C)(C)C2=CC3=[N+]4C([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)=C(C3=[N+]5[C@@]([C@](CC(=O)N)(C)[C@@H]3CCC(=O)N)(C)[C@H]3[C@@H]([C@]6(C)C7=C(C(=[N+]2[Co-3]45([*])([n+]2cn([C@@H]4[C@@H]([C@@H]([C@@H](CO)O4)OP(=O)(O[C@@H](CNC(CC6)=O)C)[O-])O)c4ccccc24)N37)[C@H]1CCC(=O)N)C)CC(=O)N)C C60H84CoN13O14PR 0 Marvin 26.1 7 2026-09-22 +Co-a-guanyl-cobamide SMILE C1(=O)NC(N)=Nc2[n+]3[Co-3]456([N+]7=C8C(C)=C9[C@@](C)(CCC(=O)NC[C@H](C)OP([O-])(=O)O[C@H]%10[C@@H](O)[C@@H](n(c3)c12)O[C@@H]%10CO)[C@@H](CC(N)=O)[C@H]([C@@]1([N+]4=C(C(C)=C2[N+]5=C(C=C7C(C)(C)[C@@H]8CCC(N)=O)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O)[C@H]([C@]1(C)CC(N)=O)CCC(N)=O)C)N69)[*] C58H83CoN16O15PR 0 Marvin 26.1 7 2026-09-22 +Co-a-hypoxanthinyl-cobamides SMILE O[C@@H]1[C@H]2[C@@H](CO)O[C@@H]1n1c[n+]([Co-3]345([*])[N+]6=C7C(C)=C8[C@]([C@H]([C@H]([C@@]9([N+]3=C(C(C)=C3[N+]4=C([C@@H](CCC(=O)N)[C@@]3(CC(=O)N)C)C=C6C([C@@H]7CCC(=O)N)(C)C)[C@@H](CCC(=O)N)[C@@]9(CC(=O)N)C)C)N58)CC(=O)N)(CCC(=O)NC[C@H](C)OP([O-])(=O)O2)C)c2N=CNC(=O)c12 C58H82CoN15O15PR 0 Marvin 26.1 7 2026-09-22 +Co1-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +Co2-MtaC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MtoC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Co2-MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +CoI-Corrinoid-Fe-S-proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C67H95CoN16O16PR2 1 Marvin 26.1 7 2026-09-22 +CoI-MtgC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +CoI-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +CoII-MtpC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +CoM SMILE [O-]S(=O)(=O)CCS C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +CoM InChI InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)/p-1 C2H5O3S2 -1 Marvin 26.1 7 2026-09-22 +CoM InChIKey ZNEWHQLOPFWXOF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Cob-I-alamin-CblC SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR -1 Marvin 26.1 7 2026-09-22 +Cobalt-I-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +Cobalt-II-Corrinoid-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Cobamides SMILE C1(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@@H]3[C@@]4([N+]5=C([C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C(C)=C4[N+]6=C(C=C7[N+]8=C([C@H](C7(C)C)CCC(N)=O)C(C)=C2[NH+]3[Co--]568([*])[*]OP([O-])(=O)O[C@H](C)CN1)[C@H]([C@]4(C)CC(N)=O)CCC(N)=O)C C48H72CoN11O11PR2 1 Marvin 26.1 7 2026-09-22 +Coelenteramides SMILE [*]Cc1nc(cnc1NC(=O)Cc1ccc([*])cc1)-c1ccc([*])cc1 C19H14N3OR3 0 Marvin 26.1 7 2026-09-22 +Coelenterazin-dioxetanone SMILE [*]Cc1nc(cnc1NC1(Cc2ccc([*])cc2)OOC1=O)-c1ccc([*])cc1 C20H14N3O3R3 0 Marvin 26.1 7 2026-09-22 +Coelenterazine-CBP SMILE *~N1~C(C*)~C2~N~C(CC3:C:C:C(*):C:C:3)~C(=O)~N~2~C~C~1C1:C:C:C(*):C:C:1 C20H36N3OR4 0 Marvin 26.1 7 2026-09-22 +Coelenterazines SMILE [*]CC1=C2N=C(Cc3ccc([*])cc3)C(=O)N2C=C(N1)c1ccc([*])cc1 C20H14N3OR3 0 Marvin 26.1 7 2026-09-22 +Colanic-Acid-PP-Und SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](C)O[C@@H](O[C@@H]5[C@H](C)O[C@@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]7[C@H](C)O[C@@H](O[C@@H]8[C@H](C)O[C@@H](O[C@H]9[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]9O)[C@@H](O)[C@@H]8OC(C)=O)[C@@H](O)[C@@H]7O[C@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O[C@H]9O[C@@H]%10CO[C@](C)(O[C@@H]%10[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8O)C([O-])=O)[C@H]7OC(C)=O)[C@@H]6O)[C@@H](O)[C@@H]5OC(C)=O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]7CO[C@](C)(O[C@@H]7[C@H](O)[C@H]6O)C([O-])=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H]4OC(C)=O)[C@@H]3O)[C@@H](O)[C@@H]2OC(C)=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]5CO[C@](C)(O[C@@H]5[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2OC(C)=O)[C@@H]1O[*] C184H275O106P2R -8 Marvin 26.1 7 2026-09-22 +Collagens SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Compound-0 SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3R2S 4 Marvin 26.1 7 2026-09-22 +Compound-I SMILE N[Fe+4](N)(N)(N)(=O)SC[C@H](N[*])C([*])=O C3H12FeN5O2R2S 4 Marvin 26.1 7 2026-09-22 +Compound-II SMILE N[Fe+4](N)(N)([NH3+])(O)SC[C@H](N[*])C([*])=O C3H14FeN5O2R2S 5 Marvin 26.1 7 2026-09-22 +Compound-III SMILE N[Fe+3](N)(N)([NH3+])(OO)SC[C@H](N[*])C([*])=O C3H14FeN5O3R2S 4 Marvin 26.1 7 2026-09-22 +Compound-With-Gamma-Glutamyl SMILE [O-]C(=O)C(CCC([*])=O)[NH2+][*] C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Coniferonoyl-Lipid SMILE CC\C=C/C\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H27OR 0 Marvin 26.1 7 2026-09-22 +Coniferyl-Esters SMILE COc1cc(\C=C\COC([*])=O)ccc1O C11H11O4R 0 Marvin 26.1 7 2026-09-22 +Core-Protein-L-Ser-Xyl SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6R2 1 Marvin 26.1 7 2026-09-22 +Core-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Core1 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12R3 1 Marvin 26.1 7 2026-09-22 +Core2 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C25H41N3O17R3 1 Marvin 26.1 7 2026-09-22 +Core5 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H]1NC(C)=O C19H31N3O12R3 1 Marvin 26.1 7 2026-09-22 +Core6 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12R3 1 Marvin 26.1 7 2026-09-22 +Core7 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O C19H31N3O12R3 1 Marvin 26.1 7 2026-09-22 +Core8 SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C17H28N2O12R3 1 Marvin 26.1 7 2026-09-22 +Corrinoid-Adenosyltransferases SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Corrins SMILE [*]\C1=C2\N=C(\C(\[*])=C3/[NH+]=C(\C(\[*])=C4/NC([*])(C([*])([*])C4([*])[*])C4([*])N=C1C([*])([*])C4([*])[*])C([*])([*])C3([*])[*])C([*])([*])C2([*])[*] C19H2N4R21 1 Marvin 26.1 7 2026-09-22 +Coumarins SMILE O=C1Oc2ccccc2C=C1 C9H6O2 0 Marvin 26.1 7 2026-09-22 +Coumarins InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H C9H6O2 0 Marvin 26.1 7 2026-09-22 +Coumarins InChIKey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +CpG-Sites SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@@H](O[C@@H]3COP([O-])(=O)O[*])N3C=CC(N)=NC3=O)O2)C(=O)N1 C19H22N8O16P3R2 -3 Marvin 26.1 7 2026-09-22 +Crotonyl-ACP SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Crotonyl-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Crotonyl-TYPE-I-FAS-ACPs SMILE C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Cucurbitacins SMILE CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1[C@H](O)C[C@@]2(C)C3CC=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3([*])C(=O)C[C@]12C C31H43O8R 0 Marvin 26.1 7 2026-09-22 +Cullin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Cullin-N-NEDD8-yl-L-Lysine SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2R3 2 Marvin 26.1 7 2026-09-22 +CurA-ACPI-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurA-ACPL-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurB-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurG-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurH-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurI-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurJ-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurK-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurL-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +CurM-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Curdlan SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Cyanidin-3-O-rutinosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c([O-])cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 0 Marvin 26.1 7 2026-09-22 +Cyanidin-3-O-rutinosides InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1 C27H30O15 0 Marvin 26.1 7 2026-09-22 +Cyanidin-3-O-rutinosides InChIKey USNPULRDBDVJAO-FXCAAIILSA-N Marvin 26.1 7 2026-09-22 +Cyanidin-rutinoside-glucosides SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O20 0 Marvin 26.1 7 2026-09-22 +Cyanidin-rutinoside-glucosides InChI InChI=1S/C33H40O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,19-29,31-34,38-46H,8-9H2,1H3,(H2-,35,36,37)/t10-,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1 C33H40O20 0 Marvin 26.1 7 2026-09-22 +Cyanidin-rutinoside-glucosides InChIKey DFJZNAHUOVEDQB-HWKLKBEVSA-N Marvin 26.1 7 2026-09-22 +Cyanohydrins SMILE OC([*])([*])C#N C2HNOR2 0 Marvin 26.1 7 2026-09-22 +Cyanophycin SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C([*])=O)C([O-])=O C40H69N20O16R2 1 Marvin 26.1 7 2026-09-22 +Cyanophycin-aspartate SMILE NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)NC(=O)[C@H](CC(=O)N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)[NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C44H73N21O20R -1 Marvin 26.1 7 2026-09-22 +Cycic-Dipeptides SMILE [*]C1NC(=O)C([*])NC1=O C4H4N2O2R2 0 Marvin 26.1 7 2026-09-22 +Cyclic-2-3-Nucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +Cyclic-2-3-Ribonucleoside-Monophosphates SMILE OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +Cyclic-3-5-Nucleoside-Monophosphates SMILE [O-]P1(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O1 C5H6O5PR2 -1 Marvin 26.1 7 2026-09-22 +Cyclic-3-5-Ribonucleoside-Monophosphates SMILE O[C@H]1[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@@H]12 C5H7O6PR -1 Marvin 26.1 7 2026-09-22 +Cyclic-N6-threonylcarbamoyl-A37-tRNAs SMILE CC(O)C1N\C(OC1=O)=N\c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H16N6O13P2R2 -2 Marvin 26.1 7 2026-09-22 +Cyclic-Phosphate-Terminated-RNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2R2 -2 Marvin 26.1 7 2026-09-22 +Cyclopropane-ClbH-NRPS SMILE CCCCCCCCCCCCCC(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C43H74N7O14PR2S 0 Marvin 26.1 7 2026-09-22 +Cylidrospermopsin-Intermediate-ACP SMILE C\C(=C/CNC(N)=[NH2+])[C@@H](O)C\C=C\C=C\C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H46N6O11PR2S 1 Marvin 26.1 7 2026-09-22 +Cypemycin-C-Terminal-Cys SMILE CC(C)C[C@H](NC(=O)[C@H](CS)[NH2+][*])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C([O-])=O C17H31N4O5RS2 0 Marvin 26.1 7 2026-09-22 +Cypemycin-N-Z-ethenethiol SMILE CC(C)C[C@@H]1NC(=O)[C@H](CS\C=C/NC(=O)[C@H](NC1=O)C(C)C)[NH2+][*] C16H28N4O3RS 1 Marvin 26.1 7 2026-09-22 +Cypemycin-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NOR 1 Marvin 26.1 7 2026-09-22 +Cypemycin-N-terminal-dimethylalanine SMILE C[C@H]([NH+](C)C)C([*])=O C5H11NOR 1 Marvin 26.1 7 2026-09-22 +Cys-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +Cys-ClbJ-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +Cys-ClbK-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +Cys-Cys-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(\NC(=O)C(\N)=C/S)=C/[S-] C20H31N5O10PR2S3 -1 Marvin 26.1 7 2026-09-22 +Cys-HctE-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +Cys-HctF-PCP2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +Cys-tRNA-Pro SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CS)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H40N12O22P3RS -2 Marvin 26.1 7 2026-09-22 +Cys2-Peroxiredoxin-Disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +CysO-S-Cysteine SMILE [NH3+][C@@H](CSC(=O)CNC(=O)C[NH2+][*])C([O-])=O C7H13N3O4RS 1 Marvin 26.1 7 2026-09-22 +CysO-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +Cysteine-Desulfurase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Cysteinyl-cysteinyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +CytC-CcmH SMILE SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C26H36N11O10R8S4 3 Marvin 26.1 7 2026-09-22 +CytC-CcmH-Heme-CcmE SMILE CC(SC[C@H](NC(=O)C([*])NC(=O)[C@H]([*])NC(=O)[C@H](CSSCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O)[NH2+][*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*])c1c(C)c2cc3c(CCn4cncc4C[C@H]([NH2+][*])C([*])=O)c(C)c4cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc1[n+]2[Fe-](n34)(n78)[n+]56 C66H74FeN18O15R10S4 3 Marvin 26.1 7 2026-09-22 +Cytidine-32-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine-34-tRNAIle2 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine-34-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine-34-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine-56-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine-In-Single-Stranded-DNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytidine4-tRNAGly-GCC SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytochrome-c-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Cytochrome-c-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOR2S 1 Marvin 26.1 7 2026-09-22 +Cytochrome-c-N-O-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Cytochrome-c-N6-methyl-lysine SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Cytochrome-c-S-methyl-methionine SMILE C[S+](C)CC[C@H]([NH2+][*])C([*])=O C6H13NOR2S 2 Marvin 26.1 7 2026-09-22 +Cytochrome-c-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Cytochromes-B SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R 0 Marvin 26.1 7 2026-09-22 +Cytochromes-B-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -1 Marvin 26.1 7 2026-09-22 +Cytochromes-B-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -2 Marvin 26.1 7 2026-09-22 +Cytochromes-B561-Ox SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -1 Marvin 26.1 7 2026-09-22 +Cytochromes-B561-Red SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -2 Marvin 26.1 7 2026-09-22 +Cytochromes-C-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Cytochromes-C-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Cytochromes-C550-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Cytochromes-C550-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Cytochromes-C552-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Cytochromes-C552-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Cytochromes-C554-Ox SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Cytochromes-C554-Red SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Cytochromes-CL-Ox SMILE [Fe+3][*] FeR 3 Marvin 26.1 7 2026-09-22 +Cytochromes-CL-Red SMILE [Fe++][*] FeR 2 Marvin 26.1 7 2026-09-22 +Cytochromes-D SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6R 0 Marvin 26.1 7 2026-09-22 +Cytochromes-D-Oxidized SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6R -1 Marvin 26.1 7 2026-09-22 +Cytochromes-D-Reduced SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]4([*])(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6R -2 Marvin 26.1 7 2026-09-22 +Cytochromes-b5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R 0 Marvin 26.1 7 2026-09-22 +Cytochromes-b6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R 0 Marvin 26.1 7 2026-09-22 +Cytochromes-c SMILE CC1SC[C@H]([NH2+][*])C(=O)N[C@@H]([*])C(=O)NC([*])C(=O)N[C@@H](CSC(C)c2c(C)c3cc4c1c(C)c1cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc2[n+]3[Fe--](n78)(n41)[n+]56)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O[*] C50H53FeN11O10R4S2 0 Marvin 26.1 7 2026-09-22 +Cytochromes-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 0 Marvin 26.1 7 2026-09-22 +Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-32-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-32-In-tRNAs-Sers SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-32-tRNA-Thrs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-34-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-38-in-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-40-tRNA-Precursors SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-48-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-49-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-6666-In-Apolipoprotein-B-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine-8-In-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine2278-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Cytosine2870-in-25S-rRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)C(=O)[C@H]1O C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChI InChI=1S/C7H13N3O5/c8-7(9)10-1-2(11)4(13)6(15)5(14)3(1)12/h1-4,6,11-13,15H,(H4,8,9,10)/p+1/t1-,2-,3+,4+,6-/m1/s1 C7H14N3O5 1 Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-1-DEOXY-3-DEHYDRO-SCYLLO-I InChIKey MMPAYJAQJWVMJV-LVBGKUAWSA-O Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChI InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/p+2/t1-,2+,3-,4+,5-,6-/m0/s1 C7H18N4O4 2 Marvin 26.1 7 2026-09-22 +D-1-GUANIDINO-3-AMINO-13-DIDEOXY-SCYLLO InChIKey FXXWDCNDGPHMNA-FUHDGFEASA-P Marvin 26.1 7 2026-09-22 +D-2-AMINO-HEXANO-6-LACTAM SMILE [NH3+][C@@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 +D-2-AMINO-HEXANO-6-LACTAM InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +D-2-AMINO-HEXANO-6-LACTAM InChIKey BOWUOGIPSRVRSJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +D-2-hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +D-3-HYDROXY-BUTYRATE SMILE CC(O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +D-3-HYDROXY-BUTYRATE InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +D-3-HYDROXY-BUTYRATE InChIKey WHBMMWSBFZVSSR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +D-3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +D-4-HYDROXY-2-KETO-GLUTARATE SMILE O[C@H](CC(=O)C([O-])=O)C([O-])=O C5H4O6 -2 Marvin 26.1 7 2026-09-22 +D-4-HYDROXY-2-KETO-GLUTARATE InChI InChI=1S/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/p-2/t2-/m1/s1 C5H4O6 -2 Marvin 26.1 7 2026-09-22 +D-4-HYDROXY-2-KETO-GLUTARATE InChIKey WXSKVKPSMAHCSG-UWTATZPHSA-L Marvin 26.1 7 2026-09-22 +D-4-HYDROXYPHENYLGLYCINE SMILE [NH3+][C@@H](C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +D-4-HYDROXYPHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m1/s1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +D-4-HYDROXYPHENYLGLYCINE InChIKey LJCWONGJFPCTTL-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +D-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-22 +D-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m1/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-22 +D-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-SNVBAGLBSA-M Marvin 26.1 7 2026-09-22 +D-5-Monosubstituted-Hydantoins SMILE [*][C@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +D-6-P-GLUCONO-DELTA-LACTONE SMILE O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O C6H9O9P -2 Marvin 26.1 7 2026-09-22 +D-6-P-GLUCONO-DELTA-LACTONE InChI InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-/m1/s1 C6H9O9P -2 Marvin 26.1 7 2026-09-22 +D-6-P-GLUCONO-DELTA-LACTONE InChIKey IJOJIVNDFQSGAB-SQOUGZDYSA-L Marvin 26.1 7 2026-09-22 +D-ALA-D-ALA SMILE C[C@@H]([NH3+])C([O-])=N[C@H](C)C([O-])=O C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +D-ALA-D-ALA InChI InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/p-1/t3-,4-/m1/s1 C6H11N2O3 -1 Marvin 26.1 7 2026-09-22 +D-ALA-D-ALA InChIKey DEFJQIDDEAULHB-QWWZWVQMSA-M Marvin 26.1 7 2026-09-22 +D-ALANINE SMILE C[C@@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +D-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-22 +D-ALANINE InChIKey QNAYBMKLOCPYGJ-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +D-ALLOSE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-ALLOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-ALLOSE-6-PHOSPHATE InChIKey VFRROHXSMXFLSN-MOJAZDJTSA-L Marvin 26.1 7 2026-09-22 +D-ALLULOSE-6-PHOSPHATE SMILE OCC(=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-ALLULOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h4-7,9-11H,1-2H2,(H2,12,13,14)/p-2/t4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-ALLULOSE-6-PHOSPHATE InChIKey GSXOAOHZAIYLCY-NGJCXOISSA-L Marvin 26.1 7 2026-09-22 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChI InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7?/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-ALPHABETA-D-HEPTOSE-7-PHOSPHATE InChIKey SDADNVAZGVDAIM-NNPWBXLPSA-L Marvin 26.1 7 2026-09-22 +D-ALTRONATE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +D-ALTRONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4-,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +D-ALTRONATE InChIKey RGHNJXZEOKUKBD-AIHAYLRMSA-M Marvin 26.1 7 2026-09-22 +D-APIOSE SMILE OCC(O)(CO)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-APIOSE InChI InChI=1S/C5H10O5/c6-1-4(9)5(10,2-7)3-8/h1,4,7-10H,2-3H2/t4-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-APIOSE InChIKey AVGPOAXYRRIZMM-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +D-ARABINOSE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-ARABINOSE InChIKey PYMYPHUHKUWMLA-WDCZJNDASA-N Marvin 26.1 7 2026-09-22 +D-Ala-DltC SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +D-Alanyl-SulM SMILE C[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +D-Aldonolactones SMILE OCC1OC(=O)C(O)C(O)C1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +D-Aldonolactones InChI InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2 C6H10O6 0 Marvin 26.1 7 2026-09-22 +D-Aldonolactones InChIKey PHOQVHQSTUBQQK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +D-Aldoses SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +D-Allopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Allopyranose InChIKey WQZGKKKJIJFFOK-IVMDWMLBSA-N Marvin 26.1 7 2026-09-22 +D-Allosamine SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@@H](O)[C@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +D-Allosamine InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5+,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +D-Allosamine InChIKey MSWZFWKMSRAUBD-RSVSWTKNSA-O Marvin 26.1 7 2026-09-22 +D-Allose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Allose InChIKey GZCGUPFRVQAUEE-BGPJRJDNSA-N Marvin 26.1 7 2026-09-22 +D-Amino-Acids SMILE [NH3+][C@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-1-P SMILE OC[C@@H](O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-1-P InChI InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/p-2/t2-,3+,4+,5+,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-1-P InChIKey KMEJCSKJXSBBAN-QTNLNCNHSA-L Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChI InChI=1S/C7H16O13P2/c8-2(1-18-21(12,13)14)6-4(10)3(9)5(11)7(19-6)20-22(15,16)17/h2-11H,1H2,(H2,12,13,14)(H2,15,16,17)/p-4/t2-,3+,4+,5+,6-,7+/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +D-BETA-D-HEPTOSE-17-DIPHOSPHATE InChIKey LMTGTTLGDUACSJ-QTNLNCNHSA-J Marvin 26.1 7 2026-09-22 +D-CARNITINE SMILE C[N+](C)(C)C[C@@H](O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-22 +D-CARNITINE InChI 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26.1 7 2026-09-22 +D-Digitoxose InChIKey JWFRNGYBHLBCMB-NGJCXOISSA-N Marvin 26.1 7 2026-09-22 +D-ERYTHRITOL-4P SMILE OC[C@H](O)[C@H](O)COP([O-])([O-])=O C4H9O7P -2 Marvin 26.1 7 2026-09-22 +D-ERYTHRITOL-4P InChI InChI=1S/C4H11O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H9O7P -2 Marvin 26.1 7 2026-09-22 +D-ERYTHRITOL-4P InChIKey QRDCEYBRRFPBMZ-IUYQGCFVSA-L Marvin 26.1 7 2026-09-22 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)c1cnc[nH]1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P InChI InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/p-2/t5-,6+/m1/s1 C6H9N2O6P -2 Marvin 26.1 7 2026-09-22 +D-ERYTHRO-IMIDAZOLE-GLYCEROL-P InChIKey HFYBTHCYPKEDQQ-RITPCOANSA-L Marvin 26.1 7 2026-09-22 +D-ERYTHRULOSE SMILE OC[C@@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-22 +D-ERYTHRULOSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m1/s1 C4H8O4 0 Marvin 26.1 7 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IAJILQKETJEXLJ-RSJOWCBRSA-M Marvin 26.1 7 2026-09-22 +D-GLT SMILE [NH3+][C@H](CCC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +D-GLT InChI InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +D-GLT InChIKey WHUUTDBJXJRKMK-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +D-GLUCARATE SMILE O[C@@H]([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-22 +D-GLUCARATE InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1 C6H8O8 -2 Marvin 26.1 7 2026-09-22 +D-GLUCARATE InChIKey DSLZVSRJTYRBFB-LLEIAEIESA-L Marvin 26.1 7 2026-09-22 +D-GLUCOSAMINE-6-P SMILE [NH3+][C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +D-GLUCOSAMINE-6-P InChI InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H13NO8P -1 Marvin 26.1 7 2026-09-22 +D-GLUCOSAMINE-6-P InChIKey XHMJOUIAFHJHBW-IVMDWMLBSA-M Marvin 26.1 7 2026-09-22 +D-GLUCOSYLARYLAMINE SMILE OC[C@H]1O[C@@H](Nc2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C12H12NO5R5 0 Marvin 26.1 7 2026-09-22 +D-GLUCURONOLACTONE SMILE O[C@@H](C=O)[C@H]1OC(=O)[C@@H](O)[C@H]1O C6H8O6 0 Marvin 26.1 7 2026-09-22 +D-GLUCURONOLACTONE InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 C6H8O6 0 Marvin 26.1 7 2026-09-22 +D-GLUCURONOLACTONE InChIKey UYUXSRADSPPKRZ-SKNVOMKLSA-N Marvin 26.1 7 2026-09-22 +D-GLUTAMYL-PEPTIDE SMILE [NH3+][C@H](CCC(=O)N[*])C([O-])=O C5H9N2O3R 0 Marvin 26.1 7 2026-09-22 +D-Gal-NAc--Glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C11H18N2O7R3 1 Marvin 26.1 7 2026-09-22 +D-Galactopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Galactopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Galactopyranuronate InChIKey AEMOLEFTQBMNLQ-YMDCURPLSA-M Marvin 26.1 7 2026-09-22 +D-Galactosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C6H13NO5R 1 Marvin 26.1 7 2026-09-22 +D-Galactose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Galactose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Galactose InChIKey GZCGUPFRVQAUEE-KCDKBNATSA-N Marvin 26.1 7 2026-09-22 +D-Galactosyl-12-diacyl-glycerols SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]1O C11H16O10R2 0 Marvin 26.1 7 2026-09-22 +D-Galactosylglycosaminoglycans SMILE CC(=O)NC1[C@H](C[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(O)C(O[*])C1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)C1O)C([O-])=O C21H31NO19R2S -2 Marvin 26.1 7 2026-09-22 +D-Glc-NAc--Glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC([*])[C@H]([NH2+][*])C([*])=O C11H18N2O7R3 1 Marvin 26.1 7 2026-09-22 +D-Glu-gamma-L-Ala-DAP-SulM SMILE C[C@@H](NC(=O)CC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@@H](C[NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H45N7O13PR2S 1 Marvin 26.1 7 2026-09-22 +D-Glu-gamma-L-Ala-Sulfo-DAP-SulM SMILE C[C@@H](NC(=O)CC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@@H](CNS([O-])(=O)=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N7O16PR2S2 -1 Marvin 26.1 7 2026-09-22 +D-Glucofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Glucofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Glucofuranose InChIKey AVVWPBAENSWJCB-IVMDWMLBSA-N Marvin 26.1 7 2026-09-22 +D-Glucopyranuronate SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Glucopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Glucopyranuronate InChIKey AEMOLEFTQBMNLQ-AQKNRBDQSA-M Marvin 26.1 7 2026-09-22 +D-Glucosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1O[*] C6H13NO5R 1 Marvin 26.1 7 2026-09-22 +D-Glucose SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Glucose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Glucose InChIKey GZCGUPFRVQAUEE-SLPGGIOYSA-N Marvin 26.1 7 2026-09-22 +D-Glucosyl-12-diacyl-glycerols SMILE OC[C@H]1O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C11H16O10R2 0 Marvin 26.1 7 2026-09-22 +D-Glutamyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +D-Glyceryl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CO C17H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +D-Gulopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Gulopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Gulopyranose InChIKey WQZGKKKJIJFFOK-CBPJZXOFSA-N Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE SMILE OC[C@]1(O)C(O)OC[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE InChI InChI=1S/C6H12O6/c7-2-6(11)4(9)3(8)1-12-5(6)10/h3-5,7-11H,1-2H2/t3-,4-,5?,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE InChIKey LPZIZDWZKIXVRZ-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE-2-PHOSPHATE SMILE OC[C@]1(OP([O-])([O-])=O)C(O)OC[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(15-16(11,12)13)4(9)3(8)1-14-5(6)10/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5?,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-HAMAMELOSE-2-PHOSPHATE InChIKey KJBDAGKSWBPSGR-DUVQVXGLSA-L Marvin 26.1 7 2026-09-22 +D-HEXOSE-6-PHOSPHATE SMILE OC1OC(COP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-HEXOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-HEXOSE-6-PHOSPHATE InChIKey NBSCHQHZLSJFNQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +D-Hexoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Hexoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Hexoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +D-Iduronate SMILE O[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Iduronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Iduronate InChIKey IAJILQKETJEXLJ-LECHCGJUSA-M Marvin 26.1 7 2026-09-22 +D-LACTATE SMILE C[C@@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +D-LACTATE InChI InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m1/s1 C3H5O3 -1 Marvin 26.1 7 2026-09-22 +D-LACTATE InChIKey JVTAAEKCZFNVCJ-UWTATZPHSA-M Marvin 26.1 7 2026-09-22 +D-LACTOYL-COA SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +D-LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +D-LACTOYL-COA InChIKey VIWKEBOLLIEAIL-AGCMQPJKSA-I Marvin 26.1 7 2026-09-22 +D-LYXOSE SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-LYXOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-LYXOSE InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-22 +D-Lyxofuranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Lyxofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Lyxofuranose InChIKey HMFHBZSHGGEWLO-AGQMPKSLSA-N Marvin 26.1 7 2026-09-22 +D-Lyxopyranose SMILE O[C@@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Lyxopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Lyxopyranose InChIKey SRBFZHDQGSBBOR-AGQMPKSLSA-N Marvin 26.1 7 2026-09-22 +D-MANNONATE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +D-MANNONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +D-MANNONATE InChIKey RGHNJXZEOKUKBD-MBMOQRBOSA-M Marvin 26.1 7 2026-09-22 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C61H100O9P -1 Marvin 26.1 7 2026-09-22 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL InChI InChI=1S/C61H101O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)/p-1/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60+,61?/m1/s1 C61H100O9P -1 Marvin 26.1 7 2026-09-22 +D-MANNOSYL-1-PHOSPHOUNDECAPRENOL InChIKey IGWCSVFNNDSUBK-WFOXJJRZSA-M Marvin 26.1 7 2026-09-22 +D-MANNOSYL-RHAMNOSYL-ETCETERA SMILE C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +D-MANNOSYL-RHAMNOSYL-ETCETERA InChI InChI=1S/C73H122O21P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-87-95(83,84)94-96(85,86)93-73-68(82)70(63(77)61(47-75)90-73)92-71-67(81)65(79)69(59(13)88-71)91-72-66(80)64(78)62(76)60(46-74)89-72/h24,26,28,30,32,34,36,38,40,42,44,59-82H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,83,84)(H,85,86)/p-2/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t59-,60+,61+,62+,63-,64-,65-,66-,67+,68+,69-,70-,71-,72+,73+/m0/s1 C73H120O21P2 -2 Marvin 26.1 7 2026-09-22 +D-MANNOSYL-RHAMNOSYL-ETCETERA InChIKey PWFHKWYTYWTQSK-VQWRVLIDSA-L Marvin 26.1 7 2026-09-22 +D-METHYL-MALONYL-COA SMILE C[C@@H](C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +D-METHYL-MALONYL-COA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12-,13+,16+,17+,18-,22+/m0/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +D-METHYL-MALONYL-COA InChIKey MZFOKIKEPGUZEN-IBNUZSNCSA-H Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-1-MONOPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-1-MONOPHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3+,4-,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-1-MONOPHOSPHATE InChIKey INAPMGSXUVUWAF-UOTPTPDRSA-L Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-13-BISPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@@H](O)[C@@H](OP([O-])([O-])=O)[C@@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-13-BISPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-1-2(8)5(17-19(11,12)13)4(10)6(3(1)9)18-20(14,15)16/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3+,4+,5+,6- C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-13-BISPHOSPHATE InChIKey PUVHMWJJTITUGO-FICORBCRSA-J Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-34-BISPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H]1O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-34-BISPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-1-2(8)4(10)6(18-20(14,15)16)5(3(1)9)17-19(11,12)13/h1-10H,(H2,11,12,13)(H2,14,15,16)/p-4/t1-,2-,3-,4+,5-,6-/m0/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-34-BISPHOSPHATE InChIKey MCKAJXMRULSUKI-CNWJWELYSA-J Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-4-PHOSPHATE SMILE O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-4-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2/t1-,2-,3-,4+,5-,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-MYO-INOSITOL-4-PHOSPHATE InChIKey INAPMGSXUVUWAF-CNWJWELYSA-L Marvin 26.1 7 2026-09-22 +D-Mannopyranuronate SMILE OC1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Mannopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-Mannopyranuronate InChIKey AEMOLEFTQBMNLQ-VANFPWTGSA-M Marvin 26.1 7 2026-09-22 +D-Mannosamines SMILE [NH3+][C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +D-Mannosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +D-Mannosamines InChIKey MSWZFWKMSRAUBD-CBPJZXOFSA-O Marvin 26.1 7 2026-09-22 +D-Olivose SMILE C[C@H]1OC(O)C[C@@H](O)[C@@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +D-Olivose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5?,6-/m1/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +D-Olivose InChIKey FDWRIIDFYSUTDP-DUVQVXGLSA-N Marvin 26.1 7 2026-09-22 +D-PHENYLGLYCINE SMILE [NH3+][C@@H](C([O-])=O)c1ccccc1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +D-PHENYLGLYCINE InChI InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)/t7-/m1/s1 C8H9NO2 0 Marvin 26.1 7 2026-09-22 +D-PHENYLGLYCINE InChIKey ZGUNAGUHMKGQNY-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +D-PROLINE SMILE [O-]C(=O)[C@H]1CCC[NH2+]1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +D-PROLINE InChI InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 C5H9NO2 0 Marvin 26.1 7 2026-09-22 +D-PROLINE InChIKey ONIBWKKTOPOVIA-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 +D-Phenylalanyl-Acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])Cc1ccccc1 C23H36N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +D-Psicose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Psicose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-Psicose InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-22 +D-RIBULOFURANOSE SMILE OCC1(O)OC[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-RIBULOFURANOSE InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-RIBULOFURANOSE InChIKey LQXVFWRQNMEDEE-ZZKAVYKESA-N Marvin 26.1 7 2026-09-22 +D-RIBULOSE SMILE OC[C@@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-RIBULOSE InChIKey ZAQJHHRNXZUBTE-NQXXGFSBSA-N Marvin 26.1 7 2026-09-22 +D-RIBULOSE-1-P SMILE OC[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +D-RIBULOSE-1-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,1-2H2,(H2,10,11,12)/p-2/t3-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +D-RIBULOSE-1-P InChIKey NBOCCPQHBPGYCX-NQXXGFSBSA-L Marvin 26.1 7 2026-09-22 +D-RIBULOSE-15-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C(=O)COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +D-RIBULOSE-15-P2 InChI InChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/p-4/t3-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +D-RIBULOSE-15-P2 InChIKey YAHZABJORDUQGO-NQXXGFSBSA-J Marvin 26.1 7 2026-09-22 +D-Rhamnose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-Rhamnose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-Rhamnose InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-22 +D-Ribofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Ribofuranose InChIKey HMFHBZSHGGEWLO-SOOFDHNKSA-N Marvin 26.1 7 2026-09-22 +D-Ribopyranose SMILE O[C@@H]1COC(O)[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Ribopyranose InChIKey SRBFZHDQGSBBOR-SOOFDHNKSA-N Marvin 26.1 7 2026-09-22 +D-Ribosyl-Base SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-1-7-P2 SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP([O-])([O-])=O C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-1-7-P2 InChI InChI=1S/C7H16O13P2/c8-3(1-19-21(13,14)15)5(10)7(12)6(11)4(9)2-20-22(16,17)18/h3,5-8,10-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)/p-4/t3-,5-,6-,7-/m1/s1 C7H12O13P2 -4 Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-1-7-P2 InChIKey OKHXOUGRECCASI-SHUUEZRQSA-J Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-7-P SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-7-P InChI InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h4-8,10-13H,1-2H2,(H2,14,15,16)/p-2/t4-,5-,6-,7+/m1/s1 C7H13O10P -2 Marvin 26.1 7 2026-09-22 +D-SEDOHEPTULOSE-7-P InChIKey JDTUMPKOJBQPKX-GBNDHIKLSA-L Marvin 26.1 7 2026-09-22 +D-SERINE SMILE [NH3+][C@H](CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-22 +D-SERINE InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 C3H7NO3 0 Marvin 26.1 7 2026-09-22 +D-SERINE InChIKey MTCFGRXMJLQNBG-UWTATZPHSA-N Marvin 26.1 7 2026-09-22 +D-SORBITOL-6-P SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-22 +D-SORBITOL-6-P InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6+/m0/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-22 +D-SORBITOL-6-P InChIKey GACTWZZMVMUKNG-SLPGGIOYSA-L Marvin 26.1 7 2026-09-22 +D-TAGATURONATE SMILE OCC(=O)[C@@H](O)[C@@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-TAGATURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4-,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-TAGATURONATE InChIKey IZSRJDGCGRAUAR-WDCZJNDASA-M Marvin 26.1 7 2026-09-22 +D-TALOSE SMILE OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-TALOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-TALOSE InChIKey WQZGKKKJIJFFOK-URLGYRAOSA-N Marvin 26.1 7 2026-09-22 +D-TARTRATE SMILE O[C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-22 +D-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2-/m0/s1 C4H4O6 -2 Marvin 26.1 7 2026-09-22 +D-TARTRATE InChIKey FEWJPZIEWOKRBE-LWMBPPNESA-L Marvin 26.1 7 2026-09-22 +D-THREONINE SMILE C[C@H](O)[C@@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +D-THREONINE InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +D-THREONINE InChIKey AYFVYJQAPQTCCC-STHAYSLISA-N Marvin 26.1 7 2026-09-22 +D-TRP-TRNATRP SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3R -2 Marvin 26.1 7 2026-09-22 +D-TRYPTOPHAN SMILE [NH3+][C@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +D-TRYPTOPHAN InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +D-TRYPTOPHAN InChIKey QIVBCDIJIAJPQS-SECBINFHSA-N Marvin 26.1 7 2026-09-22 +D-TYROSINE SMILE [NH3+][C@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +D-TYROSINE InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +D-TYROSINE InChIKey OUYCCCASQSFEME-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +D-Tryptophanyl-tRNA-Trp SMILE N[C@H](Cc1c[nH]c2ccccc12)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C39H45N13O22P3R -2 Marvin 26.1 7 2026-09-22 +D-Val-Valyl-Carrier-Proteins SMILE CC(C)[C@@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +D-XYLONATE SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +D-XYLONATE InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m1/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +D-XYLONATE InChIKey QXKAIJAYHKCRRA-FLRLBIABSA-M Marvin 26.1 7 2026-09-22 +D-XYLONO-14-LACTONE SMILE OC[C@H]1OC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +D-XYLONO-14-LACTONE InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m1/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +D-XYLONO-14-LACTONE InChIKey CUOKHACJLGPRHD-FLRLBIABSA-N Marvin 26.1 7 2026-09-22 +D-XYLULOSE SMILE OC[C@@H](O)[C@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-XYLULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-XYLULOSE InChIKey ZAQJHHRNXZUBTE-WUJLRWPWSA-N Marvin 26.1 7 2026-09-22 +D-Xylopyranose SMILE O[C@@H]1COC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylopyranose InChIKey SRBFZHDQGSBBOR-IOVATXLUSA-N Marvin 26.1 7 2026-09-22 +D-Xylose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylose InChIKey PYMYPHUHKUWMLA-VPENINKCSA-N Marvin 26.1 7 2026-09-22 +D-Xylulofuranose SMILE OCC1(O)OC[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-Xylulofuranose InChIKey LQXVFWRQNMEDEE-OVEKKEMJSA-N Marvin 26.1 7 2026-09-22 +D-alanine-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +D-allofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-allofuranose InChIKey AVVWPBAENSWJCB-CBPJZXOFSA-N Marvin 26.1 7 2026-09-22 +D-altrofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-altrofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-altrofuranose InChIKey AVVWPBAENSWJCB-SVZMEOIVSA-N Marvin 26.1 7 2026-09-22 +D-altropyranoses SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-altropyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-altropyranoses InChIKey WQZGKKKJIJFFOK-RSVSWTKNSA-N Marvin 26.1 7 2026-09-22 +D-aminoacyl-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@H]([NH3+])[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3R2 -1 Marvin 26.1 7 2026-09-22 +D-arabinofuranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-arabinofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-arabinofuranose InChIKey HMFHBZSHGGEWLO-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-22 +D-arabinopyranose SMILE O[C@@H]1COC(O)[C@@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-arabinopyranose InChIKey SRBFZHDQGSBBOR-ZRMNMSDTSA-N Marvin 26.1 7 2026-09-22 +D-aspartate-peptidoglycan SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-22 +D-aspartate-peptidoglycan InChI InChI=1S/C98H161N9O29P2/c1-60(2)31-21-32-61(3)33-22-34-62(4)35-23-36-63(5)37-24-38-64(6)39-25-40-65(7)41-26-42-66(8)43-27-44-67(9)45-28-46-68(10)47-29-48-69(11)49-30-50-70(12)54-56-130-137(126,127)136-138(128,129)135-98-85(105-76(18)111)89(88(81(59-109)133-98)134-97-84(104-75(17)110)87(115)86(114)80(58-108)132-97)131-74(16)92(118)101-72(14)91(117)107-79(96(124)125)52-53-82(112)106-78(51-19-20-55-100-83(113)57-77(99)95(122)123)93(119)102-71(13)90(116)103-73(15)94(120)121/h31,33,35,37,39,41,43,45,47,49,54,71-74,77-81,84-89,97-98,108-109,114-115H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-59,99H2,1-18H3,(H,100,113)(H,101,118)(H,102,119)(H,103,116)(H,104,110)(H,105,111)(H,106,112)(H,107,117)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)/p-12/b61-33+,62-35+,63-37-,64-39-,65-41-,66-43-,67-45-,68-47-,69-49-,70-54-/t71-,72+,73-,74-,77-,78+,79-,80-,81-,84-,85-,86-,87-,88-,89-,97+,98-/m1/s1 C98H149N9O29P2 -12 Marvin 26.1 7 2026-09-22 +D-aspartate-peptidoglycan InChIKey WBQCFVAZNPQBQH-VYTUDSLFSA-B Marvin 26.1 7 2026-09-22 +D-aspartyl-tRNA-Asp SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@H]([NH3+])CC([O-])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3R -3 Marvin 26.1 7 2026-09-22 +D-erythro-Shinganines SMILE [NH3+][C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC[*] C18H39NO2R 1 Marvin 26.1 7 2026-09-22 +D-fructofuranose-1-phosphate SMILE OC[C@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-fructofuranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-fructofuranose-1-phosphate InChIKey RHKKZBWRNHGJEZ-VRPWFDPXSA-L Marvin 26.1 7 2026-09-22 +D-fructofuranosyl-2-1-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@@]5(OC[C@H]6O[C@H](O)[C@H](O)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C35H60O31 0 Marvin 26.1 7 2026-09-22 +D-fructofuranosyl-2-1-D-glucopyranosides InChI InChI=1S/C35H60O31/c36-1-11-18(43)25(50)31(7-41,61-11)57-8-32(26(51)19(44)12(2-37)62-32)58-9-33(27(52)20(45)13(3-38)63-33)59-10-34(28(53)21(46)14(4-39)64-34)66-35(29(54)22(47)15(5-40)65-35)56-6-16-17(42)23(48)24(49)30(55)60-16/h11-30,36-55H,1-10H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+,24-,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+/m1/s1 C35H60O31 0 Marvin 26.1 7 2026-09-22 +D-fructofuranosyl-2-1-D-glucopyranosides InChIKey WTZJVJJIHRMWDZ-SDAKHYNGSA-N Marvin 26.1 7 2026-09-22 +D-fructofuranosyl-26-D-glucopyranosides SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO[C@]4(CO[C@]5(CO[C@]6(CO[C@]7(CO[C@]8(CO[C@]9(CO[*])O[C@H](CO)[C@@H](O)[C@@H]9O)O[C@H](CO)[C@@H](O)[C@@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C54H91O46R 0 Marvin 26.1 7 2026-09-22 +D-fructofuranuronate SMILE OCC1(O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-fructofuranuronate InChI InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/p-1/t2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-fructofuranuronate InChIKey PTCIWUZVDIQTOW-XDJBDKDSSA-M Marvin 26.1 7 2026-09-22 +D-fructopyranose-1-phosphate SMILE O[C@@H]1COC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-fructopyranose-1-phosphate InChI InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-fructopyranose-1-phosphate InChIKey HXRNACQBNUPKDX-VRPWFDPXSA-L Marvin 26.1 7 2026-09-22 +D-fucofuranose SMILE C[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-fucofuranose InChIKey AFNUZVCFKQUDBJ-RSVSWTKNSA-N Marvin 26.1 7 2026-09-22 +D-galactofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactofuranose InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-22 +D-galactofuransoe SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactofuransoe InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactofuransoe InChIKey AVVWPBAENSWJCB-RSVSWTKNSA-N Marvin 26.1 7 2026-09-22 +D-galactopyranose SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-galactopyranose InChIKey WQZGKKKJIJFFOK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-22 +D-galactopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-22 +D-galactose-1-phosphate SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactose-1-phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactose-1-phosphate InChIKey HXXFSFRBOHSIMQ-SVZMEOIVSA-L Marvin 26.1 7 2026-09-22 +D-galactose-6-phosphate SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactose-6-phosphate InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-galactose-6-phosphate InChIKey VFRROHXSMXFLSN-KCDKBNATSA-L Marvin 26.1 7 2026-09-22 +D-galactosylceramide SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](O)[C@H]1O C10H17NO8R2 0 Marvin 26.1 7 2026-09-22 +D-galacturonate-rhamnogalacturonan SMILE O[C@@H]1[C@@H](O)[C@@H](O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +D-glucopyranose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucopyranose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucopyranose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-22 +D-glucose-1-phosphates SMILE OC[C@H]1OC(OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucose-1-phosphates InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucose-1-phosphates InChIKey HXXFSFRBOHSIMQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-22 +D-glucose-6-phosphate SMILE OC1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucose-6-phosphate InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6?/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +D-glucose-6-phosphate InChIKey NBSCHQHZLSJFNQ-GASJEMHNSA-L Marvin 26.1 7 2026-09-22 +D-glutamyl-D-glutamyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H]([NH3+])CCC([O-])=O C19H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +D-glyceroyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CO C17H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +D-gulofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-gulofuranose InChIKey AVVWPBAENSWJCB-YIDFTEPTSA-N Marvin 26.1 7 2026-09-22 +D-gulosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +D-idofuranose SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-idofuranose InChIKey AVVWPBAENSWJCB-WHZQZERISA-N Marvin 26.1 7 2026-09-22 +D-idopyranuronate SMILE OC1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-idopyranuronate InChIKey AEMOLEFTQBMNLQ-ISAMGBGPSA-M Marvin 26.1 7 2026-09-22 +D-idose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-idose InChIKey GZCGUPFRVQAUEE-ZXXMMSQZSA-N Marvin 26.1 7 2026-09-22 +D-lactyl-BryA-PKS SMILE C[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +D-mannofuranose SMILE OC[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-mannofuranose InChIKey AVVWPBAENSWJCB-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +D-mannopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-mannopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-mannopyranose InChIKey WQZGKKKJIJFFOK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-22 +D-mannuronates SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-mannuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +D-mannuronates InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-22 +D-myo-inositol-pentakisphosphates SMILE OC1C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C(OP([O-])([O-])=O)C1OP([O-])([O-])=O C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +D-myo-inositol-pentakisphosphates InChI InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10 C6H7O21P5 -10 Marvin 26.1 7 2026-09-22 +D-myo-inositol-pentakisphosphates InChIKey CTPQAXVNYGZUAJ-UHFFFAOYSA-D Marvin 26.1 7 2026-09-22 +D-perosaminopyranose SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+] C6H14NO4 1 Marvin 26.1 7 2026-09-22 +D-perosaminopyranose InChI InChI=1S/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/p+1/t2-,3-,4+,5+,6?/m1/s1 C6H14NO4 1 Marvin 26.1 7 2026-09-22 +D-perosaminopyranose InChIKey RJKBJEZZABBYBA-QTVWNMPRSA-O Marvin 26.1 7 2026-09-22 +D-psicofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-psicofuranose InChIKey RFSUNEUAIZKAJO-JDJSBBGDSA-N Marvin 26.1 7 2026-09-22 +D-psicopyranose SMILE OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-psicopyranose InChIKey LKDRXBCSQODPBY-JDJSBBGDSA-N Marvin 26.1 7 2026-09-22 +D-quinovopyranose SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-quinovopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-quinovopyranose InChIKey SHZGCJCMOBCMKK-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +D-quinovose SMILE C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-quinovose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5-,6-/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-quinovose InChIKey PNNNRSAQSRJVSB-JGWLITMVSA-N Marvin 26.1 7 2026-09-22 +D-rhamnofuranoses SMILE C[C@@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-rhamnofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-rhamnofuranoses InChIKey AFNUZVCFKQUDBJ-GASJEMHNSA-N Marvin 26.1 7 2026-09-22 +D-rhamnopyranoses SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-rhamnopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +D-rhamnopyranoses InChIKey SHZGCJCMOBCMKK-QTVWNMPRSA-N Marvin 26.1 7 2026-09-22 +D-sorbofuranose SMILE OC[C@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbofuranose InChIKey RFSUNEUAIZKAJO-IANNHFEVSA-N Marvin 26.1 7 2026-09-22 +D-sorbopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbopyranose InChIKey LKDRXBCSQODPBY-IANNHFEVSA-N Marvin 26.1 7 2026-09-22 +D-sorbose SMILE OC[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-sorbose InChIKey BJHIKXHVCXFQLS-PYWDMBMJSA-N Marvin 26.1 7 2026-09-22 +D-tagatofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatofuranose InChIKey RFSUNEUAIZKAJO-OEXCPVAWSA-N Marvin 26.1 7 2026-09-22 +D-tagatopyranose SMILE OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatopyranose InChIKey LKDRXBCSQODPBY-OEXCPVAWSA-N Marvin 26.1 7 2026-09-22 +D-tagatose SMILE OC[C@@H](O)[C@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-tagatose InChIKey BJHIKXHVCXFQLS-PQLUHFTBSA-N Marvin 26.1 7 2026-09-22 +D-talofuranoses SMILE OC[C@@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talofuranoses InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talofuranoses InChIKey AVVWPBAENSWJCB-QTVWNMPRSA-N Marvin 26.1 7 2026-09-22 +D-talopyranoses SMILE OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talopyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talopyranoses InChIKey WQZGKKKJIJFFOK-WHZQZERISA-N Marvin 26.1 7 2026-09-22 +D-talose SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +D-talose InChIKey GZCGUPFRVQAUEE-KAZBKCHUSA-N Marvin 26.1 7 2026-09-22 +D-tyrosyl-tRNA-Tyr SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@H]([NH3+])Cc3ccc(O)cc3)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C37H44N12O23P3R -2 Marvin 26.1 7 2026-09-22 +D-xylofuranose SMILE OC[C@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-xylofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +D-xylofuranose InChIKey HMFHBZSHGGEWLO-IOVATXLUSA-N Marvin 26.1 7 2026-09-22 +D1-PIPERIDINE-DICARBOXYLATE SMILE [O-]C(=O)C1CCCC([NH2+]1)C([O-])=O C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +D1-PIPERIDINE-DICARBOXYLATE InChI InChI=1S/C7H11NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)/p-1 C7H10NO4 -1 Marvin 26.1 7 2026-09-22 +D1-PIPERIDINE-DICARBOXYLATE InChIKey SOOPBZRXJMNXTF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +DADP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-22 +DADP InChI InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H13N5O9P2 -2 Marvin 26.1 7 2026-09-22 +DADP InChIKey DAEAPNUQQAICNR-RRKCRQDMSA-L Marvin 26.1 7 2026-09-22 +DAG-18-2-16-0S SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-2-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-16-0s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-16-1s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-16-2s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-16-3s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-18-0s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-18-1s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-18-2s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAG-18-3-18-3s SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +DAIDZEIN SMILE Oc1ccc(cc1)C1=COc2cc([O-])ccc2C1=O C15H9O4 -1 Marvin 26.1 7 2026-09-22 +DAIDZEIN InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H/p-1 C15H9O4 -1 Marvin 26.1 7 2026-09-22 +DAIDZEIN InChIKey ZQSIJRDFPHDXIC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DAMP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])([O-])=O)O1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +DAMP InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p-1/t5-,6+,7+/m0/s1 C10H13N5O6P -1 Marvin 26.1 7 2026-09-22 +DAMP InChIKey KHWCHTKSEGGWEX-RRKCRQDMSA-M Marvin 26.1 7 2026-09-22 +DAP SMILE NC1=CC=CC(=[NH2+])N1 C5H8N3 1 Marvin 26.1 7 2026-09-22 +DAP InChI InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)/p+1 C5H8N3 1 Marvin 26.1 7 2026-09-22 +DAP InChIKey VHNQIURBCCNWDN-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +DAPHNIN SMILE OC[C@H]1O[C@@H](Oc2ccc3C=CC(=O)Oc3c2O)[C@H](O)[C@@H](O)[C@@H]1O C15H16O9 0 Marvin 26.1 7 2026-09-22 +DAPHNIN InChI InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2/t8-,10-,12+,13-,15-/m1/s1 C15H16O9 0 Marvin 26.1 7 2026-09-22 +DAPHNIN InChIKey HOIXTKAYCMNVMY-PVOAASPHSA-N Marvin 26.1 7 2026-09-22 +DATP SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +DATP InChI InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/p-3/t5-,6+,7+/m0/s1 C10H13N5O12P3 -3 Marvin 26.1 7 2026-09-22 +DATP InChIKey SUYVUBYJARFZHO-RRKCRQDMSA-K Marvin 26.1 7 2026-09-22 +DCDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +DCDP InChI InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N3O10P2 -4 Marvin 26.1 7 2026-09-22 +DCDP InChIKey FTDHDKPUHBLBTL-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +DCMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +DCMP InChI InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N3O7P -3 Marvin 26.1 7 2026-09-22 +DCMP InChIKey NCMVOABPESMRCP-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +DCPIP SMILE Oc1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1 C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +DCPIP InChI InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,16H C12H7Cl2NO2 0 Marvin 26.1 7 2026-09-22 +DCPIP InChIKey CCBICDLNWJRFPO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DCTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(=N)N=C1[O-] C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-22 +DCTP InChI InChI=1S/C9H16N3O13P3/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17)/p-5/t5-,6+,8+/m0/s1 C9H11N3O13P3 -5 Marvin 26.1 7 2026-09-22 +DCTP InChIKey RGWHQCVHVJXOKC-SHYZEUOFSA-I Marvin 26.1 7 2026-09-22 +DDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2CCC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H63N9O26P2R -3 Marvin 26.1 7 2026-09-22 +DE-O-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)CC([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +DE-O-GLUCONATE InChI InChI=1S/C6H12O6/c7-2-4(9)6(12)3(8)1-5(10)11/h3-4,6-9,12H,1-2H2,(H,10,11)/p-1/t3-,4-,6+/m1/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +DE-O-GLUCONATE InChIKey PALQXFMLVVWXFD-KODRXGBYSA-M Marvin 26.1 7 2026-09-22 +DE-O-K-GLUCONATE SMILE OC[C@@H](O)[C@@H](O)C(=O)CC([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 +DE-O-K-GLUCONATE InChI InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1 C6H9O6 -1 Marvin 26.1 7 2026-09-22 +DE-O-K-GLUCONATE InChIKey CNLFCQPCBQQMHK-XINAWCOVSA-M Marvin 26.1 7 2026-09-22 +DEACETOXYCEPHALOSPORIN-C SMILE CC1=C(N2[C@H](SC1)[C@H](N=C([O-])CCC[C@@H]([NH3+])C([O-])=O)C2=O)C([O-])=O C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +DEACETOXYCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t7-,9-,12-/m1/s1 C14H17N3O6S -2 Marvin 26.1 7 2026-09-22 +DEACETOXYCEPHALOSPORIN-C InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +DEACETOXYVINDOLINE SMILE CC[C@@]12C[C@@](O)([C@@H]3N(C)c4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23)C(=O)OC C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +DEACETOXYVINDOLINE InChI InChI=1S/C23H30N2O4/c1-5-21-9-6-11-25-12-10-22(18(21)25)16-8-7-15(28-3)13-17(16)24(2)19(22)23(27,14-21)20(26)29-4/h6-9,13,18-19,27H,5,10-12,14H2,1-4H3/p+1/t18-,19+,21-,22+,23+/m0/s1 C23H31N2O4 1 Marvin 26.1 7 2026-09-22 +DEACETOXYVINDOLINE InChIKey WNKDGPXNFMMOEJ-RNJSZURPSA-O Marvin 26.1 7 2026-09-22 +DEACETYLCEPHALOSPORIN-C SMILE [NH3+][C@H](CCCC([O-])=N[C@H]1[C@H]2SCC(CO)=C(N2C1=O)C([O-])=O)C([O-])=O C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +DEACETYLCEPHALOSPORIN-C InChI InChI=1S/C14H19N3O7S/c15-7(13(21)22)2-1-3-8(19)16-9-11(20)17-10(14(23)24)6(4-18)5-25-12(9)17/h7,9,12,18H,1-5,15H2,(H,16,19)(H,21,22)(H,23,24)/p-2/t7-,9-,12-/m1/s1 C14H17N3O7S -2 Marvin 26.1 7 2026-09-22 +DEACETYLCEPHALOSPORIN-C InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-L Marvin 26.1 7 2026-09-22 +DEACETYLIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +DEACETYLIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16-,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +DEACETYLIPECOSIDE InChIKey MTAVTRZTGFLKSC-MDXCLUIBSA-O Marvin 26.1 7 2026-09-22 +DEACETYLISOIPECOSIDE SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2cc(O)c(O)cc12 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +DEACETYLISOIPECOSIDE InChI InChI=1S/C25H33NO11/c1-3-12-14(7-16-13-8-18(29)17(28)6-11(13)4-5-26-16)15(23(33)34-2)10-35-24(12)37-25-22(32)21(31)20(30)19(9-27)36-25/h3,6,8,10,12,14,16,19-22,24-32H,1,4-5,7,9H2,2H3/p+1/t12-,14+,16+,19-,20-,21+,22-,24+,25+/m1/s1 C25H34NO11 1 Marvin 26.1 7 2026-09-22 +DEACETYLISOIPECOSIDE InChIKey MTAVTRZTGFLKSC-ONGZBVEHSA-O Marvin 26.1 7 2026-09-22 +DEAMIDO-NAD SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +DEAMIDO-NAD InChI InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p-1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1 C21H25N6O15P2 -1 Marvin 26.1 7 2026-09-22 +DEAMIDO-NAD InChIKey SENPVEZBRZQVST-HISDBWNOSA-M Marvin 26.1 7 2026-09-22 +DEAMINOHYDROXYBLASTICIDIN-S SMILE CN(CC[C@H]([NH3+])CC([O-])=N[C@H]1C=C[C@@H](O[C@@H]1C([O-])=O)N1C=CC([O-])=NC1=O)C(N)=[NH2+] C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +DEAMINOHYDROXYBLASTICIDIN-S InChI InChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/p-1/t9-,10-,13+,14-/m0/s1 C17H24N7O6 -1 Marvin 26.1 7 2026-09-22 +DEAMINOHYDROXYBLASTICIDIN-S InChIKey REIIQZAQCCFGIJ-ZNIXKSQXSA-M Marvin 26.1 7 2026-09-22 +DECAPRENOL-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C50H81O4P -2 Marvin 26.1 7 2026-09-22 +DECAPRENOL-PHOSPHATE InChI InChI=1S/C50H83O4P/c1-41(2)21-12-22-42(3)23-13-24-43(4)25-14-26-44(5)27-15-28-45(6)29-16-30-46(7)31-17-32-47(8)33-18-34-48(9)35-19-36-49(10)37-20-38-50(11)39-40-54-55(51,52)53/h21,23,25,27,29,31,33,35,37,39H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H2,51,52,53)/p-2/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-37+,50-39+ C50H81O4P -2 Marvin 26.1 7 2026-09-22 +DECAPRENOL-PHOSPHATE InChIKey XBEJBEIXLWRYBT-CMVHWAPMSA-L Marvin 26.1 7 2026-09-22 +DECOYININE SMILE Nc1ncnc2n(cnc12)[C@]1(CO)OC(=C)[C@@H](O)[C@H]1O C11H13N5O4 0 Marvin 26.1 7 2026-09-22 +DECOYININE InChI InChI=1S/C11H13N5O4/c1-5-7(18)8(19)11(2-17,20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-4,7-8,17-19H,1-2H2,(H2,12,13,14)/t7-,8-,11-/m1/s1 C11H13N5O4 0 Marvin 26.1 7 2026-09-22 +DECOYININE InChIKey UZSSGAOAYPICBZ-SOCHQFKDSA-N Marvin 26.1 7 2026-09-22 +DEHYDFUC-CPD SMILE C[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-22 +DEHYDFUC-CPD InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4-/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-22 +DEHYDFUC-CPD InChIKey FRIWJYNKZPJVRL-IMJSIDKUSA-M Marvin 26.1 7 2026-09-22 +DEHYDRO-3-DEOXY-L-RHAMNONATE SMILE C[C@H](O)[C@H](O)CC(=O)C([O-])=O C6H9O5 -1 Marvin 26.1 7 2026-09-22 +DEHYDRO-3-DEOXY-L-RHAMNONATE InChI InChI=1S/C6H10O5/c1-3(7)4(8)2-5(9)6(10)11/h3-4,7-8H,2H2,1H3,(H,10,11)/p-1/t3-,4+/m0/s1 C6H9O5 -1 Marvin 26.1 7 2026-09-22 +DEHYDRO-3-DEOXY-L-RHAMNONATE InChIKey FRIWJYNKZPJVRL-IUYQGCFVSA-M Marvin 26.1 7 2026-09-22 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE SMILE O[C@H](COP([O-])([O-])=O)[C@H](O)CC(=O)C([O-])=O C6H8O9P -3 Marvin 26.1 7 2026-09-22 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChI InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/p-3/t3-,5-/m1/s1 C6H8O9P -3 Marvin 26.1 7 2026-09-22 +DEHYDRO-DEOXY-GALACTONATE-PHOSPHATE InChIKey OVPRPPOVAXRCED-NQXXGFSBSA-K Marvin 26.1 7 2026-09-22 +DEHYDRO-EPIANDROSTERONE-SULFATE SMILE CC12CCC3C(CC=C4CC(CCC34C)OS([O-])(=O)=O)C1CCC2=O C19H27O5S -1 Marvin 26.1 7 2026-09-22 +DEHYDRO-EPIANDROSTERONE-SULFATE InChI InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/p-1 C19H27O5S -1 Marvin 26.1 7 2026-09-22 +DEHYDRO-EPIANDROSTERONE-SULFATE InChIKey CZWCKYRVOZZJNM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DEHYDROQUINATE SMILE O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C([O-])=O C7H9O6 -1 Marvin 26.1 7 2026-09-22 +DEHYDROQUINATE InChI InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/p-1/t3-,5+,7-/m1/s1 C7H9O6 -1 Marvin 26.1 7 2026-09-22 +DEHYDROQUINATE InChIKey WVMWZWGZRAXUBK-SYTVJDICSA-M Marvin 26.1 7 2026-09-22 +DEHYDROSPHINGANINE SMILE CCCCCCCCCCCCCCCC(=O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +DEHYDROSPHINGANINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17,20H,2-16,19H2,1H3/p+1/t17-/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +DEHYDROSPHINGANINE InChIKey KBUNOSOGGAARKZ-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +DELTA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)cc(C)c2O1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +DELTA-TOCOPHEROL InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +DELTA-TOCOPHEROL InChIKey GZIFEOYASATJEH-VHFRWLAGSA-N Marvin 26.1 7 2026-09-22 +DELTA1-PIPERIDEINE-2-6-DICARBOXYLATE SMILE [O-]C(=O)[C@@H]1CCCC(=N1)C([O-])=O C7H7NO4 -2 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +DELTA3-ISOPENTENYL-PP SMILE CC(=C)CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +DELTA3-ISOPENTENYL-PP InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +DELTA3-ISOPENTENYL-PP InChIKey NUHSROFQTUXZQQ-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +DELTA3-tubulin SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +DEMETHYLMACROCIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O C44H74NO17 1 Marvin 26.1 7 2026-09-22 +DEMETHYLMACROCIN InChI InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1 C44H74NO17 1 Marvin 26.1 7 2026-09-22 +DEMETHYLMACROCIN InChIKey ALZAOGATQMXJKX-UQRCBBHQSA-O Marvin 26.1 7 2026-09-22 +DEMETHYLMENAQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)c2ccccc2C1=O C50H70O2 0 Marvin 26.1 7 2026-09-22 +DEMETHYLMENAQUINONE InChI InChI=1S/C50H70O2/c1-38(2)19-12-20-39(3)21-13-22-40(4)23-14-24-41(5)25-15-26-42(6)27-16-28-43(7)29-17-30-44(8)31-18-32-45(9)35-36-46-37-49(51)47-33-10-11-34-48(47)50(46)52/h10-11,19,21,23,25,27,29,31,33-35,37H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b39-21+,40-23+,41-25+,42-27+,43-29+,44-31+,45-35+ C50H70O2 0 Marvin 26.1 7 2026-09-22 +DEMETHYLMENAQUINONE InChIKey GDUBPWSFXUAETN-AENDIINCSA-N Marvin 26.1 7 2026-09-22 +DEOXY-D-RIBOSE-1-PHOSPHATE SMILE OC[C@H]1O[C@@H](C[C@@H]1O)OP([O-])([O-])=O C5H9O7P -2 Marvin 26.1 7 2026-09-22 +DEOXY-D-RIBOSE-1-PHOSPHATE InChI InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5+/m0/s1 C5H9O7P -2 Marvin 26.1 7 2026-09-22 +DEOXY-D-RIBOSE-1-PHOSPHATE InChIKey KBDKAJNTYKVSEK-VPENINKCSA-L Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-DIP SMILE OCC1=CN(C2CC(O)C(COP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-DIP InChI InChI=1S/C10H17N3O11P2/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(23-8)4-22-26(20,21)24-25(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H2,11,12,16)(H2,17,18,19)/p-4 C10H13N3O11P2 -4 Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-DIP InChIKey RQKDPSTWKKMBPM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE InChI InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/p-3/t6-,7+,8+/m0/s1 C10H13N3O8P -3 Marvin 26.1 7 2026-09-22 +DEOXY-HYDROXYMETHYLCYTIDINE-PHOSPHATE InChIKey BTIWPBKNTZFNRI-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE SMILE OCC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C([O-])=NC1=N C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE InChI InChI=1S/C10H18N3O14P3/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,6-8,14-15H,1,3-4H2,(H,20,21)(H,22,23)(H2,11,12,16)(H2,17,18,19)/p-5/t6-,7+,8+/m0/s1 C10H13N3O14P3 -5 Marvin 26.1 7 2026-09-22 +DEOXY-OH-METHYLCYTIDINE-TRIPHOSPHATE InChIKey DLHNIFPAUZVLLA-XLPZGREQSA-I Marvin 26.1 7 2026-09-22 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OLXZPDWKRNYJJZ-RRKCRQDMSA-O Marvin 26.1 7 2026-09-22 +DEOXYAMIDINOPROCLAVAMINATE SMILE NC(=[NH2+])NCCC[C@H](N1CCC1=O)C([O-])=O C9H16N4O3 0 Marvin 26.1 7 2026-09-22 +DEOXYAMIDINOPROCLAVAMINATE InChI InChI=1S/C9H16N4O3/c10-9(11)12-4-1-2-6(8(15)16)13-5-3-7(13)14/h6H,1-5H2,(H,15,16)(H4,10,11,12)/t6-/m0/s1 C9H16N4O3 0 Marvin 26.1 7 2026-09-22 +DEOXYAMIDINOPROCLAVAMINATE InChIKey UYADDEKIZFRINK-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +DEOXYCHOLATE SMILE C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C24H39O4 -1 Marvin 26.1 7 2026-09-22 +DEOXYCHOLATE InChI InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 C24H39O4 -1 Marvin 26.1 7 2026-09-22 +DEOXYCHOLATE InChIKey KXGVEGMKQFWNSR-LLQZFEROSA-M Marvin 26.1 7 2026-09-22 +DEOXYCHOLYL-COA SMILE C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +DEOXYCHOLYL-COA InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-5/t24-,25-,26-,27+,28?,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 C45H69N7O19P3S -5 Marvin 26.1 7 2026-09-22 +DEOXYCHOLYL-COA InChIKey YTGXPYMXYISPEB-VYNAGMGFSA-I Marvin 26.1 7 2026-09-22 +DEOXYCYTIDINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)N1C=CC(=N)N=C1[O-] C9H12N3O4 -1 Marvin 26.1 7 2026-09-22 +DEOXYCYTIDINE InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/p-1/t5-,6+,8+/m0/s1 C9H12N3O4 -1 Marvin 26.1 7 2026-09-22 +DEOXYCYTIDINE InChIKey CKTSBUTUHBMZGZ-SHYZEUOFSA-M Marvin 26.1 7 2026-09-22 +DEOXYGUANOSINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +DEOXYGUANOSINE InChI InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 +DEOXYGUANOSINE InChIKey YKBGVTZYEHREMT-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +DEOXYINOSINE SMILE OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c(O)ncnc12 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +DEOXYINOSINE InChI InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 C10H12N4O4 0 Marvin 26.1 7 2026-09-22 +DEOXYINOSINE InChIKey VGONTNSXDCQUGY-RRKCRQDMSA-N Marvin 26.1 7 2026-09-22 +DEOXYLIMONATE SMILE CC1=C2CC(=O)OC(c3ccoc3)C2(C)CCC1C12COC(=O)CC1OC(C)(C)C2CC([O-])=O C26H31O8 -1 Marvin 26.1 7 2026-09-22 +DEOXYLIMONATE InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/p-1 C26H31O8 -1 Marvin 26.1 7 2026-09-22 +DEOXYLIMONATE InChIKey NLNLACOJSWLNHE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DEOXYLIMONONIC-ACID-D-RING-LACTONE SMILE CC1=C2CC(=O)OC(c3ccoc3)C2(C)CCC1C1(CO)C(CC([O-])=O)OC(C)(C)C1CC([O-])=O C26H32O9 -2 Marvin 26.1 7 2026-09-22 +DEOXYLIMONONIC-ACID-D-RING-LACTONE InChI InChI=1S/C26H34O9/c1-14-16(5-7-25(4)17(14)9-22(32)34-23(25)15-6-8-33-12-15)26(13-27)18(10-20(28)29)24(2,3)35-19(26)11-21(30)31/h6,8,12,16,18-19,23,27H,5,7,9-11,13H2,1-4H3,(H,28,29)(H,30,31)/p-2 C26H32O9 -2 Marvin 26.1 7 2026-09-22 +DEOXYLIMONONIC-ACID-D-RING-LACTONE InChIKey BQKCYOXFBVKBDA-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DEOXYMORPHOLINOFRUCTOSE SMILE OC[C@H]1O[C@@](O)(CN2CCOCC2)[C@@H](O)[C@@H]1O C10H19NO6 0 Marvin 26.1 7 2026-09-22 +DEOXYMORPHOLINOFRUCTOSE InChI InChI=1S/C10H19NO6/c12-5-7-8(13)9(14)10(15,17-7)6-11-1-3-16-4-2-11/h7-9,12-15H,1-6H2/t7-,8-,9+,10+/m1/s1 C10H19NO6 0 Marvin 26.1 7 2026-09-22 +DEOXYMORPHOLINOFRUCTOSE InChIKey WEFIJUJCAJBJLB-IMSYWVGJSA-N Marvin 26.1 7 2026-09-22 +DEOXYNUCLEOSIDE-3-PHOSPHATE SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +DEOXYNUCLEOTIDESM SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3R4 -3 Marvin 26.1 7 2026-09-22 +DEOXYRIBONOLACTONE SMILE OC[C@H]1OC(=O)C[C@@H]1O C5H8O4 0 Marvin 26.1 7 2026-09-22 +DEOXYRIBONOLACTONE InChI InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +DEOXYRIBONOLACTONE InChIKey YIXDEYPPAGPYDP-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +DEOXYRIBOSE-TRIPHOSPHATE SMILE 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26.1 7 2026-09-22 +DEOXYXYLULOSE-5P InChIKey AJPADPZSRRUGHI-RFZPGFLSSA-L Marvin 26.1 7 2026-09-22 +DEPHOSPHO-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(O)=NCCC([O-])=NCCS C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-22 +DEPHOSPHO-COA InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/p-2/t11-,14-,15-,16+,20-/m1/s1 C21H33N7O13P2S -2 Marvin 26.1 7 2026-09-22 +DEPHOSPHO-COA InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-L Marvin 26.1 7 2026-09-22 +DERMATAN-L-IDURONATE SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H80N3O44R3 -2 Marvin 26.1 7 2026-09-22 +DESMETHYLSULOCHRIN SMILE COc1cc(O)cc(C([O-])=O)c1C(=O)c1c(O)cc(C)cc1O C16H13O7 -1 Marvin 26.1 7 2026-09-22 +DESMETHYLSULOCHRIN InChI InChI=1S/C16H14O7/c1-7-3-10(18)14(11(19)4-7)15(20)13-9(16(21)22)5-8(17)6-12(13)23-2/h3-6,17-19H,1-2H3,(H,21,22)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +DESMETHYLSULOCHRIN InChIKey XMNMFMYKFRXRFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DESMOSTEROL-CPD SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C27H44O 0 Marvin 26.1 7 2026-09-22 +DESMOSTEROL-CPD InChI InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +DESMOSTEROL-CPD InChIKey AVSXSVCZWQODGV-DPAQBDIFSA-N Marvin 26.1 7 2026-09-22 +DETHIOBIOTIN SMILE C[C@@H]1[NH+]=C([O-])N[C@@H]1CCCCCC([O-])=O C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +DETHIOBIOTIN InChI InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/p-1/t7-,8+/m0/s1 C10H17N2O3 -1 Marvin 26.1 7 2026-09-22 +DETHIOBIOTIN InChIKey AUTOLBMXDDTRRT-JGVFFNPUSA-M Marvin 26.1 7 2026-09-22 +DEXTRAN SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](COC6O[C@H](CO[C@H]7O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](OC[C@H]4O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C54H90O46R2 0 Marvin 26.1 7 2026-09-22 +DFA-III SMILE OC[C@H]1O[C@@]2(CO)OC[C@@]3(O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H]2[C@@H]1O C12H20O10 0 Marvin 26.1 7 2026-09-22 +DFA-III InChI InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-22 +DFA-III InChIKey KSRQDWNGXKYIDO-TWOHWVPZSA-N Marvin 26.1 7 2026-09-22 +DFA-IV SMILE OC[C@]12O[C@H](CO[C@]3(CO)O[C@H](CO1)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O C12H20O10 0 Marvin 26.1 7 2026-09-22 +DFA-IV InChI InChI=1S/C12H20O10/c13-3-11-10(18)8(16)6(22-11)2-20-12(4-14)9(17)7(15)5(21-12)1-19-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1 C12H20O10 0 Marvin 26.1 7 2026-09-22 +DFA-IV InChIKey WMUHBTATSZQNJG-TWOHWVPZSA-N Marvin 26.1 7 2026-09-22 +DGDG SMILE OC[C@H]1OC(OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +DGDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +DGDP InChI InChI=1S/C10H14N5O10P2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20/h3-6,16H,1-2H2,(H5-,11,13,14,17,18,19,20,21,22)/q-1/p-2/t4-,5+,6+/m0/s1 C10H12N5O10P2 -3 Marvin 26.1 7 2026-09-22 +DGDP InChIKey UMOZWSCIMMJIIQ-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +DGDT-Phospholipid SMILE [O-]P(=O)(O[*])OC[C@@H]1CO[*]O[C@H](CO[*])CO[*]O1 C6H10O9PR4 -1 Marvin 26.1 7 2026-09-22 +DGMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +DGMP InChI InChI=1S/C10H13N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H4-,11,13,14,17,18,19,20)/q-1/p-2/t4-,5+,6+/m0/s1 C10H11N5O7P -3 Marvin 26.1 7 2026-09-22 +DGMP InChIKey WIBNHVMMWVDVCK-KVQBGUIXSA-L Marvin 26.1 7 2026-09-22 +DGTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DGTP InChI InChI=1S/C10H15N5O13P3/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(26-6)2-25-30(21,22)28-31(23,24)27-29(18,19)20/h3-6,16H,1-2H2,(H6-,11,13,14,17,18,19,20,21,22,23,24)/q-1/p-3/t4-,5+,6+/m0/s1 C10H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DGTP InChIKey RRKYTIXBEPTLLX-KVQBGUIXSA-K Marvin 26.1 7 2026-09-22 +DHB-Arginyl-Arginyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1cccc(O)c1O C27H43N7O12PR2S 1 Marvin 26.1 7 2026-09-22 +DHB-Arginyl-Seryl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +DHB-Seryl-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O C24H35N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +DHB-cysteinyl-Cysteinyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)NC(=O)c1cccc(O)c1O C24H35N4O12PR2S2 0 Marvin 26.1 7 2026-09-22 +DHB-glycyl-DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CNC(=O)c1cccc(O)c1O C23H33N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +DHB-glycyl-arginyl-DhbF SMILE C[C@@H](O)[C@H](NC(=O)CNC(=O)c1cccc(O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C27H40N5O14PR2S 0 Marvin 26.1 7 2026-09-22 +DHB-methyloxazolinyl-BasB SMILE C[C@H]1OC(=N[C@@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1cccc(O)c1O C25H35N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +DHB-thiazolinyl-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CSC(=N1)c1cccc(O)c1O C24H33N4O11PR2S2 0 Marvin 26.1 7 2026-09-22 +DHB-threonyl-Threonyl-Carrier-Proteins SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H37N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +DI-H-OROTATE SMILE [O-]C(=O)[C@@H]1CC([O-])=NC([O-])=[NH+]1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +DI-H-OROTATE InChI InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/p-2/t2-/m0/s1 C5H4N2O4 -2 Marvin 26.1 7 2026-09-22 +DI-H-OROTATE InChIKey UFIVEPVSAGBUSI-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +DI-H-URACIL SMILE [O-]C1=NC([O-])=[NH+]CC1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DI-H-URACIL InChI InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DI-H-URACIL InChIKey OIVLITBTBDPEFK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DI-N-ACETYL-BETA-D-GLUCOSAMINYL SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C42H70N3O31R 0 Marvin 26.1 7 2026-09-22 +DIACETYL SMILE CC(=O)C(C)=O C4H6O2 0 Marvin 26.1 7 2026-09-22 +DIACETYL InChI InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 C4H6O2 0 Marvin 26.1 7 2026-09-22 +DIACETYL InChIKey QSJXEFYPDANLFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIACETYLCHITOBIOSE-6-PHOSPHATE SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C16H25N2O14P -4 Marvin 26.1 7 2026-09-22 +DIACETYLCHITOBIOSE-6-PHOSPHATE InChI InChI=1S/C16H29N2O14P/c1-5(20)17-9-13(24)14(7(3-19)30-15(9)25)32-16-10(18-6(2)21)12(23)11(22)8(31-16)4-29-33(26,27)28/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H2,26,27,28)/p-4/t7-,8-,9-,10-,11-,12-,13-,14-,15?,16+/m1/s1 C16H25N2O14P -4 Marvin 26.1 7 2026-09-22 +DIACETYLCHITOBIOSE-6-PHOSPHATE InChIKey KYKNQNQCPWDNAK-CBTAGEKQSA-J Marvin 26.1 7 2026-09-22 +DIACYLGLYCEROL SMILE OC[C@@H](COC([*])=O)OC([*])=O C5H6O5R2 0 Marvin 26.1 7 2026-09-22 +DIACYLGLYCEROL-PYROPHOSPHATE SMILE OP([O-])(=O)OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C5H6O11P2R2 -2 Marvin 26.1 7 2026-09-22 +DIALKYLKETONE-CPD SMILE [*]C([*])=O COR2 0 Marvin 26.1 7 2026-09-22 +DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR SMILE NC1=C(N[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)NC(=[NH2+])N=C1O C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR InChI InChI=1S/C9H16N5O8P/c10-3-6(13-9(11)14-7(3)17)12-8-5(16)4(15)2(22-8)1-21-23(18,19)20/h2,4-5,8,15-16H,1,10H2,(H2,18,19,20)(H4,11,12,13,14,17)/p-1/t2-,4-,5-,8-/m1/s1 C9H15N5O8P -1 Marvin 26.1 7 2026-09-22 +DIAMINO-OH-PHOSPHORIBOSYLAMINO-PYR InChIKey OCLCLRXKNJCOJD-UMMCILCDSA-M Marvin 26.1 7 2026-09-22 +DIAMINONONANOATE SMILE C[C@H]([NH3+])[C@H]([NH3+])CCCCCC([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +DIAMINONONANOATE InChI InChI=1S/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8+/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +DIAMINONONANOATE InChIKey KCEGBPIYGIWCDH-JGVFFNPUSA-O Marvin 26.1 7 2026-09-22 +DICHLOROBIS-CPD SMILE ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 C14H8Cl4 0 Marvin 26.1 7 2026-09-22 +DICHLOROBIS-CPD InChI InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H C14H8Cl4 0 Marvin 26.1 7 2026-09-22 +DICHLOROBIS-CPD InChIKey UCNVFOCBFJOQAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DICHLOROETHENE SMILE Cl\C=C/Cl C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +DICHLOROETHENE InChI InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1- C2H2Cl2 0 Marvin 26.1 7 2026-09-22 +DICHLOROETHENE InChIKey KFUSEUYYWQURPO-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 +DICOUMAROL SMILE [O-]C1=C(CC2=C([O-])c3ccccc3OC2=O)C(=O)Oc2ccccc12 C19H10O6 -2 Marvin 26.1 7 2026-09-22 +DICOUMAROL InChI InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2/p-2 C19H10O6 -2 Marvin 26.1 7 2026-09-22 +DICOUMAROL InChIKey DOBMPNYZJYQDGZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DIETHYL-2-METHYL-3-OXOSUCCINATE SMILE CCOC(=O)C(C)C(=O)C(=O)OCC C9H14O5 0 Marvin 26.1 7 2026-09-22 +DIETHYL-2-METHYL-3-OXOSUCCINATE InChI InChI=1S/C9H14O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6H,4-5H2,1-3H3 C9H14O5 0 Marvin 26.1 7 2026-09-22 +DIETHYL-2-METHYL-3-OXOSUCCINATE InChIKey OQOCQBJWOCRPQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN SMILE CCOC(=O)[C@H](C)[C@@H](O)C(=O)OCC C9H16O5 0 Marvin 26.1 7 2026-09-22 +DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN InChI InChI=1S/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7-/m1/s1 C9H16O5 0 Marvin 26.1 7 2026-09-22 +DIETHYL-2R3R-2-METHYL-3-HYDROXYSUCCIN InChIKey UNVUFOXAXGOVFT-RNFRBKRXSA-N Marvin 26.1 7 2026-09-22 +DIETHYLAMINE SMILE CC[NH2+]CC C4H12N 1 Marvin 26.1 7 2026-09-22 +DIETHYLAMINE InChI InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3/p+1 C4H12N 1 Marvin 26.1 7 2026-09-22 +DIETHYLAMINE InChIKey HPNMFZURTQLUMO-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +DIETHYLDITHIOCARBAMATE SMILE CCN(CC)C([S-])=S C5H10NS2 -1 Marvin 26.1 7 2026-09-22 +DIETHYLDITHIOCARBAMATE InChI InChI=1S/C5H11NS2/c1-3-6(4-2)5(7)8/h3-4H2,1-2H3,(H,7,8)/p-1 C5H10NS2 -1 Marvin 26.1 7 2026-09-22 +DIETHYLDITHIOCARBAMATE InChIKey LMBWSYZSUOEYSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIETHYLETHER SMILE CCOCC C4H10O 0 Marvin 26.1 7 2026-09-22 +DIETHYLETHER InChI InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3 C4H10O 0 Marvin 26.1 7 2026-09-22 +DIETHYLETHER InChIKey RTZKZFJDLAIYFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIETHYLPHOSPHATE SMILE CCOP([O-])(=O)OCC C4H10O4P -1 Marvin 26.1 7 2026-09-22 +DIETHYLPHOSPHATE InChI InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)/p-1 C4H10O4P -1 Marvin 26.1 7 2026-09-22 +DIETHYLPHOSPHATE InChIKey UCQFCFPECQILOL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIETHYLPYROCARBONATE SMILE CCOC(=O)OC(=O)OCC C6H10O5 0 Marvin 26.1 7 2026-09-22 +DIETHYLPYROCARBONATE InChI InChI=1S/C6H10O5/c1-3-9-5(7)11-6(8)10-4-2/h3-4H2,1-2H3 C6H10O5 0 Marvin 26.1 7 2026-09-22 +DIETHYLPYROCARBONATE InChIKey FFYPMLJYZAEMQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIETHYLTHIOPHOSPHATE SMILE CCOP([O-])(=S)OCC C4H10O3PS -1 Marvin 26.1 7 2026-09-22 +DIETHYLTHIOPHOSPHATE InChI InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)/p-1 C4H10O3PS -1 Marvin 26.1 7 2026-09-22 +DIETHYLTHIOPHOSPHATE InChIKey PKUWKAXTAVNIJR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIFLUOROMETHYLORNITHINE SMILE NC(CCC[NH3+])(C(F)F)C([O-])=O C6H12F2N2O2 0 Marvin 26.1 7 2026-09-22 +DIFLUOROMETHYLORNITHINE InChI InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12) C6H12F2N2O2 0 Marvin 26.1 7 2026-09-22 +DIFLUOROMETHYLORNITHINE InChIKey VLCYCQAOQCDTCN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIFORMYLKYNURENINE SMILE [O-]C=NC(CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C12H10N2O5 -2 Marvin 26.1 7 2026-09-22 +DIFORMYLKYNURENINE InChI InChI=1S/C12H12N2O5/c15-6-13-9-4-2-1-3-8(9)11(17)5-10(12(18)19)14-7-16/h1-4,6-7,10H,5H2,(H,13,15)(H,14,16)(H,18,19)/p-2 C12H10N2O5 -2 Marvin 26.1 7 2026-09-22 +DIFORMYLKYNURENINE InChIKey HJGVXHZDLBNDRF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DIGLUCO-DOCOSANOATE SMILE CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C34H63O13 -1 Marvin 26.1 7 2026-09-22 +DIGLUCO-DOCOSANOATE InChI InChI=1S/C34H64O13/c1-2-3-4-5-9-12-15-18-23(19-16-13-10-7-6-8-11-14-17-20-26(37)38)44-34-32(30(42)28(40)25(22-36)46-34)47-33-31(43)29(41)27(39)24(21-35)45-33/h23-25,27-36,39-43H,2-22H2,1H3,(H,37,38)/p-1/t23?,24-,25-,27-,28-,29+,30+,31-,32-,33+,34-/m1/s1 C34H63O13 -1 Marvin 26.1 7 2026-09-22 +DIGLUCO-DOCOSANOATE InChIKey OAKLJPBSRRDONB-FCILMWLFSA-M Marvin 26.1 7 2026-09-22 +DIGLUCOACETYL-DOCOSANOATE SMILE CCCCCCCCCC(CCCCCCCCCCCC([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O C36H65O14 -1 Marvin 26.1 7 2026-09-22 +DIGLUCOACETYL-DOCOSANOATE InChI InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 C36H65O14 -1 Marvin 26.1 7 2026-09-22 +DIGLUCOACETYL-DOCOSANOATE InChIKey DYDPBEMJTPLKEJ-BNKHDULBSA-M Marvin 26.1 7 2026-09-22 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OC[C@@H](O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +DIHYDRO-NEO-PTERIN InChI InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6+/m1/s1 C9H13N5O4 0 Marvin 26.1 7 2026-09-22 +DIHYDRO-NEO-PTERIN InChIKey YQIFAMYNGGOTFB-XINAWCOVSA-N Marvin 26.1 7 2026-09-22 +DIHYDRO-SPHINGOSINE SMILE [NH3+]C(CO)C(O)CCCCCCCCCCCCCCC[*] C18H39NO2R 1 Marvin 26.1 7 2026-09-22 +DIHYDRO-THYMINE SMILE CC1C[NH+]=C([O-])N=C1[O-] C5H7N2O2 -1 Marvin 26.1 7 2026-09-22 +DIHYDRO-THYMINE InChI InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)/p-1 C5H7N2O2 -1 Marvin 26.1 7 2026-09-22 +DIHYDRO-THYMINE InChIKey NBAKTGXDIBVZOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIHYDROBIOCHANIN-A SMILE COc1ccc(cc1)C1=COc2cc(O)cc(O)c2C1O C16H14O5 0 Marvin 26.1 7 2026-09-22 +DIHYDROBIOCHANIN-A InChI InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,16-19H,1H3 C16H14O5 0 Marvin 26.1 7 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26.1 7 2026-09-22 +DIHYDROCOUMARIN InChIKey VMUXSMXIQBNMGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIHYDROFOLATE SMILE [O-]C(=O)CC[C@H](NC(=O)c1ccc(NCC2=NC3=C(NC2)NC(=[NH2+])N=C3[O-])cc1)C([O-])=O C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +DIHYDROFOLATE InChI InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2/t12-/m0/s1 C19H19N7O6 -2 Marvin 26.1 7 2026-09-22 +DIHYDROFOLATE InChIKey OZRNSSUDZOLUSN-LBPRGKRZSA-L Marvin 26.1 7 2026-09-22 +DIHYDROFOLATE-GLU-N SMILE NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H19N7O5R -1 Marvin 26.1 7 2026-09-22 +DIHYDROKAEMPFEROL-CMPD SMILE O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 C15H12O6 0 Marvin 26.1 7 2026-09-22 +DIHYDROKAEMPFEROL-CMPD InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1 C15H12O6 0 Marvin 26.1 7 2026-09-22 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C37H52N2O 0 Marvin 26.1 7 2026-09-22 +DIHYDROMETHANOPHENAZINE InChI InChI=1S/C37H52N2O/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)25-26-40-33-23-24-36-37(27-33)39-35-22-8-7-21-34(35)38-36/h7-8,13,15,17,19,21-24,27,32,38-39H,9-12,14,16,18,20,25-26H2,1-6H3/b29-15+,30-17+,31-19+ C37H52N2O 0 Marvin 26.1 7 2026-09-22 +DIHYDROMETHANOPHENAZINE InChIKey LNCNNIYZOUNGMU-QAAQOENVSA-N Marvin 26.1 7 2026-09-22 +DIHYDROMONACOLIN-L SMILE C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +DIHYDROMONACOLIN-L InChI InChI=1S/C19H30O3/c1-12-3-7-18-14(9-12)5-4-13(2)17(18)8-6-16-10-15(20)11-19(21)22-16/h4-5,12-18,20H,3,6-11H2,1-2H3/t12-,13+,14+,15-,16-,17+,18+/m1/s1 C19H30O3 0 Marvin 26.1 7 2026-09-22 +DIHYDROMONACOLIN-L InChIKey AGNDLYBQPUJADV-VCWNUMGPSA-N Marvin 26.1 7 2026-09-22 +DIHYDROMONAPTERIN-TRIPHOSPHATE SMILE O[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DIHYDROMONAPTERIN-TRIPHOSPHATE InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6-/m0/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DIHYDROMONAPTERIN-TRIPHOSPHATE InChIKey DGGUVLXVLHAAGT-NJGYIYPDSA-J Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P InChI InChI=1S/C9H14N5O7P/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-21-22(18,19)20/h4,6,15-16H,1-2H2,(H2,18,19,20)(H4,10,11,13,14,17)/p-2/t4-,6+/m1/s1 C9H12N5O7P -2 Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P InChIKey PLSQMGZYOGSOCE-XINAWCOVSA-L Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P3 SMILE O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)C1=NC2=C(NC1)NC(=[NH2+])N=C2[O-] C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P3 InChI InChI=1S/C9H16N5O13P3/c10-9-13-7-5(8(17)14-9)12-3(1-11-7)6(16)4(15)2-25-29(21,22)27-30(23,24)26-28(18,19)20/h4,6,15-16H,1-2H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,10,11,13,14,17)/p-4/t4-,6+/m1/s1 C9H12N5O13P3 -4 Marvin 26.1 7 2026-09-22 +DIHYDRONEOPTERIN-P3 InChIKey DGGUVLXVLHAAGT-XINAWCOVSA-J Marvin 26.1 7 2026-09-22 +DIHYDROPTERIN-CH2OH-PP SMILE [O-]C1=NC(=[NH2+])NC2=C1N=C(COP([O-])(=O)OP([O-])([O-])=O)CN2 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +DIHYDROPTERIN-CH2OH-PP InChI InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)/p-3 C7H8N5O8P2 -3 Marvin 26.1 7 2026-09-22 +DIHYDROPTERIN-CH2OH-PP InChIKey FCQGJGLSOWZZON-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +DIHYDROSANGUINARINE SMILE CN1Cc2c3OCOc3ccc2-c2ccc3cc4OCOc4cc3c12 C20H15NO4 0 Marvin 26.1 7 2026-09-22 +DIHYDROSANGUINARINE InChI InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3 C20H15NO4 0 Marvin 26.1 7 2026-09-22 +DIHYDROSANGUINARINE InChIKey CIUHLXZTZWTVFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIHYDROSIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)\C2=C\c3[nH]c(Cc4[nH]c(\C=C5/[NH+]=C(\C=C1/N2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H41N4O16 -7 Marvin 26.1 7 2026-09-22 +DIHYDROSIROHYDROCHLORIN InChI InChI=1S/C42H48N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24,43-45H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-7/b29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H41N4O16 -7 Marvin 26.1 7 2026-09-22 +DIHYDROSIROHYDROCHLORIN InChIKey OQIIYZQTTMKFAU-ZNLOQLQNSA-G Marvin 26.1 7 2026-09-22 +DIHYDROSTERCULIC-ACID SMILE CCCCCCCCC1CC1CCCCCCCC([O-])=O C19H35O2 -1 Marvin 26.1 7 2026-09-22 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RGFIXIUZARQMRC-GVMZNAAUSA-M Marvin 26.1 7 2026-09-22 +DIHYDROSTREPTOMYCIN-6-PHOSPHATE SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +DIHYDROSTREPTOMYCIN-6-PHOSPHATE InChI InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)12(33)10(31)6(3-29)40-17)18(39-5)41-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)43-44(36,37)38/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)/p+1/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,21+/m0/s1 C21H43N7O15P 1 Marvin 26.1 7 2026-09-22 +DIHYDROSTREPTOMYCIN-6-PHOSPHATE InChIKey DCRWHJGCOKPJBN-TWBNDLJKSA-O Marvin 26.1 7 2026-09-22 +DIHYDROTHYMIDINE SMILE CC1CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N=C1O C10H16N2O5 0 Marvin 26.1 7 2026-09-22 +DIHYDROTHYMIDINE InChI InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)/t5?,6-,7+,8+/m0/s1 C10H16N2O5 0 Marvin 26.1 7 2026-09-22 +DIHYDROTHYMIDINE InChIKey FEYHMSUYKIMUAL-UNYLCCJPSA-N Marvin 26.1 7 2026-09-22 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE SMILE OC1C=C(C=CC1(O)C([O-])=O)C([O-])=O C8H6O6 -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChI InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/p-2 C8H6O6 -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-14-DICARBOXY-35-CYCLOHEXDIENE InChIKey UKFMEOHAOCKDOL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DIHYDROXY-ACETONE-PHOSPHATE SMILE OCC(=O)COP([O-])([O-])=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-ACETONE-PHOSPHATE InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)/p-2 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-ACETONE-PHOSPHATE InChIKey GNGACRATGGDKBX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DIHYDROXY-BUTANONE-P SMILE CC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6P -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-BUTANONE-P InChI InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2/t4-/m1/s1 C4H7O6P -2 Marvin 26.1 7 2026-09-22 +DIHYDROXY-BUTANONE-P InChIKey OKYHYXLCTGGOLM-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +DIHYDROXYACETONE SMILE OCC(=O)CO C3H6O3 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYACETONE InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2 C3H6O3 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYACETONE InChIKey RXKJFZQQPQGTFL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIHYDROXYINDOLE SMILE Oc1cc2cc[nH]c2cc1O C8H7NO2 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYINDOLE InChI InChI=1S/C8H7NO2/c10-7-3-5-1-2-9-6(5)4-8(7)11/h1-4,9-11H C8H7NO2 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYINDOLE InChIKey SGNZYJXNUURYCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIHYDROXYNAPHTHOATE SMILE Oc1cc(C([O-])=O)c(O)c2ccccc12 C11H7O4 -1 Marvin 26.1 7 2026-09-22 +DIHYDROXYNAPHTHOATE InChI InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)/p-1 C11H7O4 -1 Marvin 26.1 7 2026-09-22 +DIHYDROXYNAPHTHOATE InChIKey VOJUXHHACRXLTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIHYDROXYPENTANEDIONE SMILE CC(=O)C(=O)[C@@H](O)CO C5H8O4 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPENTANEDIONE InChI InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1 C5H8O4 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPENTANEDIONE InChIKey UYTRITJAZOPLCZ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +DIHYDROXYPHENYLGLYCOLALDEHYDE SMILE O[C@@H](C=O)c1ccc(O)c(O)c1 C8H8O4 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPHENYLGLYCOLALDEHYDE InChI InChI=1S/C8H8O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-4,8,10-12H/t8-/m0/s1 C8H8O4 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPHENYLGLYCOLALDEHYDE InChIKey YUGMCLJIWGEKCK-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +DIHYDROXYPIRIDIN-CPD SMILE OC1=CNC=CC1=O C5H5NO2 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPIRIDIN-CPD InChI InChI=1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7) C5H5NO2 0 Marvin 26.1 7 2026-09-22 +DIHYDROXYPIRIDIN-CPD InChIKey ZCUUVWCJGRQCMZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIIODO-4-HYDROXYPHENYLPYRUVATE SMILE Oc1c(I)cc(CC(=O)C([O-])=O)cc1I C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +DIIODO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,13H,3H2,(H,14,15)/p-1 C9H5I2O4 -1 Marvin 26.1 7 2026-09-22 +DIIODO-4-HYDROXYPHENYLPYRUVATE InChIKey TZPLBTUUWSVGCY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIIODO-HYDROXYPHENYL-LACTATE SMILE OC(Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H7I2O4 -1 Marvin 26.1 7 2026-09-22 +DIIODO-HYDROXYPHENYL-LACTATE InChI InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-1 C9H7I2O4 -1 Marvin 26.1 7 2026-09-22 +DIIODO-HYDROXYPHENYL-LACTATE InChIKey ZPJHINFPRQWKIH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIIODO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(I)c(O)c(I)c1)C([O-])=O C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +DIIODO-L-TYROSINE InChI InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 C9H9I2NO3 0 Marvin 26.1 7 2026-09-22 +DIIODO-L-TYROSINE InChIKey NYPYHUZRZVSYKL-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +DIISOPROPYL-FLUOROPHOSPHATE SMILE CC(C)OP(F)(=O)OC(C)C C6H14FO3P 0 Marvin 26.1 7 2026-09-22 +DIISOPROPYL-FLUOROPHOSPHATE InChI InChI=1S/C6H14FO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 C6H14FO3P 0 Marvin 26.1 7 2026-09-22 +DIISOPROPYL-FLUOROPHOSPHATE InChIKey MUCZHBLJLSDCSD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIISOPROPYL-PHOSPHATE SMILE CC(C)OP([O-])(=O)OC(C)C C6H14O4P -1 Marvin 26.1 7 2026-09-22 +DIISOPROPYL-PHOSPHATE InChI InChI=1S/C6H15O4P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3,(H,7,8)/p-1 C6H14O4P -1 Marvin 26.1 7 2026-09-22 +DIISOPROPYL-PHOSPHATE InChIKey WZPMZMCZAGFKOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIMETHYL-CITRACONATE SMILE COC(=O)\C=C(/C)C(=O)OC C7H10O4 0 Marvin 26.1 7 2026-09-22 +DIMETHYL-CITRACONATE InChI InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+ C7H10O4 0 Marvin 26.1 7 2026-09-22 +DIMETHYL-CITRACONATE InChIKey WQEXBUQDXKPVHR-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +DIMETHYL-D-RIBITYL-LUMAZINE SMILE CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C2=NC(=O)N=C([O-])C2=N1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-22 +DIMETHYL-D-RIBITYL-LUMAZINE InChI InChI=1S/C13H18N4O6/c1-5-6(2)17(3-7(19)10(21)8(20)4-18)11-9(14-5)12(22)16-13(23)15-11/h7-8,10,18-21H,3-4H2,1-2H3,(H,16,22,23)/p-1/t7-,8+,10-/m0/s1 C13H17N4O6 -1 Marvin 26.1 7 2026-09-22 +DIMETHYL-D-RIBITYL-LUMAZINE InChIKey SXDXRJZUAJBNFL-XKSSXDPKSA-M Marvin 26.1 7 2026-09-22 +DIMETHYL-GLYCINE SMILE C[NH+](C)CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 +DIMETHYL-GLYCINE InChI InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 +DIMETHYL-GLYCINE InChIKey FFDGPVCHZBVARC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIMETHYLAMINE SMILE C[NH2+]C C2H8N 1 Marvin 26.1 7 2026-09-22 +DIMETHYLAMINE InChI InChI=1S/C2H7N/c1-3-2/h3H,1-2H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +DIMETHYLAMINE InChIKey ROSDSFDQCJNGOL-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +DIMETHYLARSINATE SMILE C[As](C)([O-])=O C2H6AsO2 -1 Marvin 26.1 7 2026-09-22 +DIMETHYLARSINATE InChI InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)/p-1 C2H6AsO2 -1 Marvin 26.1 7 2026-09-22 +DIMETHYLARSINATE InChIKey OGGXGZAMXPVRFZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIMETHYLARSINOUS-ACID SMILE C[As](C)O C2H7AsO 0 Marvin 26.1 7 2026-09-22 +DIMETHYLARSINOUS-ACID InChI InChI=1S/C2H7AsO/c1-3(2)4/h4H,1-2H3 C2H7AsO 0 Marvin 26.1 7 2026-09-22 +DIMETHYLARSINOUS-ACID InChIKey VDEGQTCMQUFPFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIMETHYLBENZIMIDAZOLE SMILE Cc1cc2nc[nH]c2cc1C C9H10N2 0 Marvin 26.1 7 2026-09-22 +DIMETHYLBENZIMIDAZOLE InChI InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) C9H10N2 0 Marvin 26.1 7 2026-09-22 +DIMETHYLBENZIMIDAZOLE InChIKey LJUQGASMPRMWIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIMETHYLMAL-CPD SMILE C\C(=C(/C)C([O-])=O)C([O-])=O C6H6O4 -2 Marvin 26.1 7 2026-09-22 +DIMETHYLMAL-CPD InChI InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/p-2/b4-3- C6H6O4 -2 Marvin 26.1 7 2026-09-22 +DIMETHYLMAL-CPD InChIKey CGBYBGVMDAPUIH-ARJAWSKDSA-L Marvin 26.1 7 2026-09-22 +DIMETHYLSUBERIMIDATE SMILE COC(=N)CCCCCCC(=[NH2+])OC C10H21N2O2 1 Marvin 26.1 7 2026-09-22 +DIMETHYLSUBERIMIDATE InChI InChI=1S/C10H20N2O2/c1-13-9(11)7-5-3-4-6-8-10(12)14-2/h11-12H,3-8H2,1-2H3/p+1 C10H21N2O2 1 Marvin 26.1 7 2026-09-22 +DIMETHYLSUBERIMIDATE InChIKey FRTGEIHSCHXMTI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +DIMETHYLSULFONIOACETATE SMILE C[S+](C)CC([O-])=O C4H8O2S 0 Marvin 26.1 7 2026-09-22 +DIMETHYLSULFONIOACETATE InChI InChI=1S/C4H8O2S/c1-7(2)3-4(5)6/h3H2,1-2H3 C4H8O2S 0 Marvin 26.1 7 2026-09-22 +DIMETHYLSULFONIOACETATE InChIKey PSBDWGZCVUAZQS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +DIMP InChI InChI=1S/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/p-2/t5-,6+,7+/m0/s1 C10H11N4O7P -2 Marvin 26.1 7 2026-09-22 +DIMP InChIKey PHNGFPPXDJJADG-RRKCRQDMSA-L Marvin 26.1 7 2026-09-22 +DIMYRISTOYLPHOSPHATIDYLCHOLINE SMILE CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C36H72NO8P 0 Marvin 26.1 7 2026-09-22 +DIMYRISTOYLPHOSPHATIDYLCHOLINE InChI InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/t34-/m1/s1 C36H72NO8P 0 Marvin 26.1 7 2026-09-22 +DIMYRISTOYLPHOSPHATIDYLCHOLINE InChIKey CITHEXJVPOWHKC-UUWRZZSWSA-N Marvin 26.1 7 2026-09-22 +DINITRO-4-HYDROXYPHENYLPYRUVATE SMILE [O-]C(=O)C(=O)Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O C9H4N2O8 -2 Marvin 26.1 7 2026-09-22 +DINITRO-4-HYDROXYPHENYLPYRUVATE InChI InChI=1S/C9H6N2O8/c12-7(9(14)15)3-4-1-5(10(16)17)8(13)6(2-4)11(18)19/h1-2,13H,3H2,(H,14,15)/p-2 C9H4N2O8 -2 Marvin 26.1 7 2026-09-22 +DINITRO-4-HYDROXYPHENYLPYRUVATE InChIKey AIXYOVZVCBPJAR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DINITRO-L-TYROSINE SMILE [NH3+][C@@H](Cc1cc(c([O-])c(c1)[N+]([O-])=O)[N+]([O-])=O)C([O-])=O C9H8N3O7 -1 Marvin 26.1 7 2026-09-22 +DINITRO-L-TYROSINE InChI InChI=1S/C9H9N3O7/c10-5(9(14)15)1-4-2-6(11(16)17)8(13)7(3-4)12(18)19/h2-3,5,13H,1,10H2,(H,14,15)/p-1/t5-/m0/s1 C9H8N3O7 -1 Marvin 26.1 7 2026-09-22 +DINITRO-L-TYROSINE InChIKey SAZOSDSFLRXREA-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +DINITROPHENYLHYDRAZINE SMILE NNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +DINITROPHENYLHYDRAZINE InChI InChI=1S/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H2 C6H6N4O4 0 Marvin 26.1 7 2026-09-22 +DINITROPHENYLHYDRAZINE InChIKey HORQAOAYAYGIBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIOH-ISOVALERATE SMILE CC(C)(O)C(O)C([O-])=O C5H9O4 -1 Marvin 26.1 7 2026-09-22 +DIOH-ISOVALERATE InChI InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/p-1 C5H9O4 -1 Marvin 26.1 7 2026-09-22 +DIOH-ISOVALERATE InChIKey JTEYKUFKXGDTEU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIOXINDOLE-3-ACETATE SMILE OC1(CC([O-])=O)C([O-])=[NH+]c2ccccc12 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +DIOXINDOLE-3-ACETATE InChI InChI=1S/C10H9NO4/c12-8(13)5-10(15)6-3-1-2-4-7(6)11-9(10)14/h1-4,15H,5H2,(H,11,14)(H,12,13)/p-1 C10H8NO4 -1 Marvin 26.1 7 2026-09-22 +DIOXINDOLE-3-ACETATE InChIKey MHLHEINWUCSPTL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIOXOPIPERAZINE SMILE [O-]C1=NCC([O-])=[NH+]C1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DIOXOPIPERAZINE InChI InChI=1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DIOXOPIPERAZINE InChIKey BXRNXXXXHLBUKK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DIPEPTIDES SMILE [NH3+]C([*])C(=O)NC([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH SMILE O[C@@H]1[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@H]1OP([O-])([O-])=O C6H8O24P6 -10 Marvin 26.1 7 2026-09-22 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChI InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/p-10/t1-,2-,3+,4-,5-,6-/m1/s1 C6H8O24P6 -10 Marvin 26.1 7 2026-09-22 +DIPHOSPHO-1D-MYO-INOSITOL-TETRAKISPHOSPH InChIKey DKLABXZLIOMPIM-UOTPTPDRSA-D Marvin 26.1 7 2026-09-22 +DIPHTHAMIDE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C(N)=O C13H24N5O2R2 3 Marvin 26.1 7 2026-09-22 +DIPHTINE SMILE C[N+](C)(C)[C@@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)C([O-])=O C13H22N4O3R2 2 Marvin 26.1 7 2026-09-22 +DIPROPYLETHER SMILE CCCOCCC C6H14O 0 Marvin 26.1 7 2026-09-22 +DIPROPYLETHER InChI InChI=1S/C6H14O/c1-3-5-7-6-4-2/h3-6H2,1-2H3 C6H14O 0 Marvin 26.1 7 2026-09-22 +DIPROPYLETHER InChIKey POLCUAVZOMRGSN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DIPYRROMETHANE SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C(CC2N=C(C[*])C(CC([O-])=O)=C2CCC([O-])=O)=[NH+]C1 C20H20N2O8R -3 Marvin 26.1 7 2026-09-22 +DISCADENINE SMILE CC(C)=CCNc1ncn(CCC([NH3+])C([O-])=O)c2ncnc12 C14H20N6O2 0 Marvin 26.1 7 2026-09-22 +DISCADENINE InChI InChI=1S/C14H20N6O2/c1-9(2)3-5-16-12-11-13(18-7-17-11)20(8-19-12)6-4-10(15)14(21)22/h3,7-8,10,16H,4-6,15H2,1-2H3,(H,21,22) C14H20N6O2 0 Marvin 26.1 7 2026-09-22 +DISCADENINE InChIKey KGVAAXZLUAKZEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DISULFIRAM SMILE CCN(CC)C(=S)SSC(=S)N(CC)CC C10H20N2S4 0 Marvin 26.1 7 2026-09-22 +DISULFIRAM InChI InChI=1S/C10H20N2S4/c1-5-11(6-2)9(13)15-16-10(14)12(7-3)8-4/h5-8H2,1-4H3 C10H20N2S4 0 Marvin 26.1 7 2026-09-22 +DISULFIRAM InChIKey AUZONCFQVSMFAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DISULFOXRED-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +DITHIO-NITROBENZOATE SMILE [O-]C(=O)c1cc(SSc2ccc(c(c2)C([O-])=O)[N+]([O-])=O)ccc1[N+]([O-])=O C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-22 +DITHIO-NITROBENZOATE InChI InChI=1S/C14H8N2O8S2/c17-13(18)9-5-7(1-3-11(9)15(21)22)25-26-8-2-4-12(16(23)24)10(6-8)14(19)20/h1-6H,(H,17,18)(H,19,20)/p-2 C14H6N2O8S2 -2 Marvin 26.1 7 2026-09-22 +DITHIO-NITROBENZOATE InChIKey KIUMMUBSPKGMOY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +DITHIOERYTHRITOL SMILE O[C@@H](CS)[C@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +DITHIOERYTHRITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4+ C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +DITHIOERYTHRITOL InChIKey VHJLVAABSRFDPM-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +DITHIOTHREITOL SMILE O[C@@H](CS)[C@@H](O)CS C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +DITHIOTHREITOL InChI InChI=1S/C4H10O2S2/c5-3(1-7)4(6)2-8/h3-8H,1-2H2/t3-,4-/m0/s1 C4H10O2S2 0 Marvin 26.1 7 2026-09-22 +DITHIOTHREITOL InChIKey VHJLVAABSRFDPM-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +DITP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c(O)ncnc12 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-22 +DITP InChI InChI=1S/C10H15N4O13P3/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)25-6(5)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,22,23)(H,11,12,16)(H2,17,18,19)/p-4/t5-,6+,7+/m0/s1 C10H11N4O13P3 -4 Marvin 26.1 7 2026-09-22 +DITP InChIKey UFJPAQSLHAGEBL-RRKCRQDMSA-J Marvin 26.1 7 2026-09-22 +DIUMYCIN SMILE C\C(C=C)=C/C\C=C\C(C)(C)CCC(=C)C[C@@H]1C(=C)CCCC1(C)C C25H40 0 Marvin 26.1 7 2026-09-22 +DIUMYCIN InChI InChI=1S/C25H40/c1-9-20(2)13-10-11-16-24(5,6)18-15-21(3)19-23-22(4)14-12-17-25(23,7)8/h9,11,13,16,23H,1,3-4,10,12,14-15,17-19H2,2,5-8H3/b16-11+,20-13+/t23-/m1/s1 C25H40 0 Marvin 26.1 7 2026-09-22 +DIUMYCIN InChIKey NEIYBSSICHQONO-ADYFEUPASA-N Marvin 26.1 7 2026-09-22 +DIVINYL-PROTOCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:C(C):C(CCC(=O)[O-]):C4:C5:C6:C(:C(C):C7:C:C8:C(C=C):C(C):C9:C:C:1:[N]:2[Mg](<-[N]:9:8)(<-[N]:3:4)[N]:7:6)C(=O)C5C(=O)OC C35H29MgN4O5 -1 Marvin 26.1 7 2026-09-22 +DIVINYLCHLOROPHYLLIDE-A SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C2=O):[N]:16 C35H31MgN4O5 -1 Marvin 26.1 7 2026-09-22 +DL-12-Propanediol SMILE CC(O)CO C3H8O2 0 Marvin 26.1 7 2026-09-22 +DL-12-Propanediol InChI InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3 C3H8O2 0 Marvin 26.1 7 2026-09-22 +DL-12-Propanediol InChIKey DNIAPMSPPWPWGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DL-3-HYDROXYASPARTATE SMILE [NH3+]C(C(O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +DL-3-HYDROXYASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +DL-3-HYDROXYASPARTATE InChIKey YYLQUHNPNCGKJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DL-5-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2ccc(F)cc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +DL-5-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +DL-5-FLUOROTRYPTOPHAN InChIKey INPQIVHQSQUEAJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DL-5-METHYLHYDANTOIN SMILE CC1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DL-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +DL-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DL-6-FLUOROTRYPTOPHAN SMILE [NH3+]C(Cc1c[nH]c2cc(F)ccc12)C([O-])=O C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +DL-6-FLUOROTRYPTOPHAN InChI InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) C11H11FN2O2 0 Marvin 26.1 7 2026-09-22 +DL-6-FLUOROTRYPTOPHAN InChIKey YMEXGEAJNZRQEH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DL-6-METHYLTRYPTOPHAN SMILE Cc1ccc2c(CC([NH3+])C([O-])=O)c[nH]c2c1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +DL-6-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16) C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +DL-6-METHYLTRYPTOPHAN InChIKey GDMRVYIFGPMUCG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DL-CARNITINE SMILE C[N+](C)(C)CC(O)CC([O-])=O C7H15NO3 0 Marvin 26.1 7 2026-09-22 +DL-CARNITINE InChI InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 C7H15NO3 0 Marvin 26.1 7 2026-09-22 +DL-CARNITINE InChIKey PHIQHXFUZVPYII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DL-Phospholactate SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-22 +DL-Phospholactate InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-22 +DL-Phospholactate InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +DL-Phosphomalate SMILE [O-]C(=O)CC(OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-22 +DL-Phosphomalate InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4 C4H3O8P -4 Marvin 26.1 7 2026-09-22 +DL-Phosphomalate InChIKey GWTXMJGSNKSXJW-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +DL-ethionine SMILE CCSCCC([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +DL-ethionine InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +DL-ethionine InChIKey GGLZPLKKBSSKCX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DMPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C28H48O2 0 Marvin 26.1 7 2026-09-22 +DMPBQ InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-16-23(5)17-18-26-19-27(29)24(6)25(7)28(26)30/h17,19-22,29-30H,8-16,18H2,1-7H3/b23-17+/t21-,22-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +DMPBQ InChIKey SUFZKUBNOVDJRR-WGEODTKDSA-N Marvin 26.1 7 2026-09-22 +DMSO SMILE CS(C)=O C2H6OS 0 Marvin 26.1 7 2026-09-22 +DMSO InChI InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 0 Marvin 26.1 7 2026-09-22 +DMSO InChIKey IAZDPXIOMUYVGZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +DNA-3-methyladenines SMILE CN1C=[NH+]C(=N)c2ncn([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)c12 C11H14N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +DNA-46-Diamino-5-Formamidopyrimidine SMILE Nc1ncnc(N[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)c1NC=O C10H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-6-Methyl-Amino-Purines SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-6-O-Methyl-Guanines SMILE COc1nc(N)nc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +DNA-Adjacent-Pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=C([*])C(=O)NC1=O)N1C=C([*])C(=O)NC1=O C18H18N4O18P3R4 -3 Marvin 26.1 7 2026-09-22 +DNA-Containing-Cytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H13N5O9P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Cyclobuta-Dipyrimidines SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](O[*])[C@@H](CO[*])O1)C1(C)C2N([C@@H]2C[C@H](O[*])[C@@H](CO[*])O2)C(=O)NC1=O C20H26N4O9R4 0 Marvin 26.1 7 2026-09-22 +DNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C9H11N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Guanines SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)N1 C10H11N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Hydroxymethyl-cytosines SMILE NC1=NC(=O)N(C=C1CO)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +DNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7PR2 1 Marvin 26.1 7 2026-09-22 +DNA-Ligase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)C(=O)N1 C16H24N7O8PR2 0 Marvin 26.1 7 2026-09-22 +DNA-N SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3R4 -3 Marvin 26.1 7 2026-09-22 +DNA-N4-Methylcytosine SMILE CNC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H13N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-With-G-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +DNA-With-GO SMILE NC1=NC2=C(NC(=O)N2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C20H25N5O21P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-With-GO-A-Mismatch SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H12N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +DNA-With-Hypoxanthines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1N=CNC2=O C10H10N4O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-With-Pyrimidine-Dimers SMILE CC12C(N(CNC1=O)[C@@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C1(C)C2N([C@@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H26N4O21P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-containing-a-Apyrimidinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-containing-aPurinic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C5H8O10P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-containing-abasic-Sites SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-containing-diamino-hydro-formamidops SMILE CN(C=O)C1=C(N[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)N=C(N)NC1=O C21H29N5O21P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-deoxycytidine-dimer SMILE NC1=NC(=O)N(C2C1C1C2C(N)=NC(=O)N1[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C18H22N6O20P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-deoxycytidine-thymidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-purines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c([*])[nH+]c([*])nc12 C10H9N4O9P2R4 -1 Marvin 26.1 7 2026-09-22 +DNA-pyrimidines SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1CC([*])C([*])NC1=O C9H12N2O10P2R4 -2 Marvin 26.1 7 2026-09-22 +DNA-thymidine-deoxycytidine-dimer SMILE C[C@@]12C(C3C1N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)N=C3N)N([C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1)C(=O)NC2=O C19H23N5O21P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-thymidine-dimer SMILE C[C@]12C(N([C@H]3C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O3)C(=O)NC1=O)[C@@]1(C)C2N([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H24N4O22P4R4 -4 Marvin 26.1 7 2026-09-22 +DNA-thymidines SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2R2 -2 Marvin 26.1 7 2026-09-22 +DNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@@H](O)[C@H]1O C15H21N5O15P3R2 -1 Marvin 26.1 7 2026-09-22 +DNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3R2 -3 Marvin 26.1 7 2026-09-22 +DNA-with-5-prime-deoxycytosine SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](CO)O1 C9H12N3O7PR -1 Marvin 26.1 7 2026-09-22 +DNA-with-Alkylated-Adenines SMILE Nc1nc[n+]([*])c2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H11N5O9P2R3 -1 Marvin 26.1 7 2026-09-22 +DNA-with-Uracils SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H10N2O11P2R2 -2 Marvin 26.1 7 2026-09-22 +DNIC SMILE [*]S[Fe](S[*])(N=O)N=O FeN2O2R2S2 0 Marvin 26.1 7 2026-09-22 +DOCOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCC([O-])=O C22H43O2 -1 Marvin 26.1 7 2026-09-22 +DOCOSANOATE InChI InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)/p-1 C22H43O2 -1 Marvin 26.1 7 2026-09-22 +DOCOSANOATE InChIKey UKMSUNONTOPOIO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DOCOSAPENTAENOYL-2-ENOYL-ACP SMILE CC\C=C/C\C=C\C\C=C\C\C=C\C\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +DOCOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +DODECANOATE SMILE CCCCCCCCCCCC([O-])=O C12H23O2 -1 Marvin 26.1 7 2026-09-22 +DODECANOATE InChI InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1 C12H23O2 -1 Marvin 26.1 7 2026-09-22 +DODECANOATE InChIKey POULHZVOKOAJMA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +DOLICHOL SMILE CC(CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-22 +DOLICHOL InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H132O 0 Marvin 26.1 7 2026-09-22 +DOLICHOL InChIKey COURORAOJFKVCU-AMBVJARFSA-N Marvin 26.1 7 2026-09-22 +DOLICHOLP SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O4P -2 Marvin 26.1 7 2026-09-22 +DOLICHOLP InChI InChI=1S/C80H133O4P/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-84-85(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H2,81,82,83)/p-2/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O4P -2 Marvin 26.1 7 2026-09-22 +DOLICHOLP InChIKey BWKNNYLEGLXMHQ-AMBVJARFSA-L Marvin 26.1 7 2026-09-22 +DON-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC(=O)C=[N+]=N C20H35N6O10PR2S 2 Marvin 26.1 7 2026-09-22 +DOPAMINE SMILE [NH3+]CCc1ccc(O)c(O)c1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +DOPAMINE InChI InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2/p+1 C8H12NO2 1 Marvin 26.1 7 2026-09-22 +DOPAMINE InChIKey VYFYYTLLBUKUHU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +DOPAQUINONE SMILE [NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-22 +DOPAQUINONE InChI InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1 C9H9NO4 0 Marvin 26.1 7 2026-09-22 +DOPAQUINONE InChIKey AHMIDUVKSGCHAU-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +DPG SMILE O[C@H](COP([O-])([O-])=O)C(=O)OP([O-])([O-])=O C3H4O10P2 -4 Marvin 26.1 7 2026-09-22 +DPG InChI InChI=1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C3H4O10P2 -4 Marvin 26.1 7 2026-09-22 +DPG InChIKey LJQLQCAXBUHEAZ-UWTATZPHSA-J Marvin 26.1 7 2026-09-22 +DS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6R10 -6 Marvin 26.1 7 2026-09-22 +DS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6R10 -6 Marvin 26.1 7 2026-09-22 +DSBBPROT-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +DSBC-CPLX SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +DSBD-MONOMER SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15+/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +DTDP-4-AMINO-46-DIDEOXY-D-GALACTOSE InChIKey UIVJXHWSIFBBCY-TUZIAHAMSA-L Marvin 26.1 7 2026-09-22 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE SMILE C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15?/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-4-DEHYDRO-6-DEOXY-D-GALACTOSE InChIKey PSXWNITXWWECNY-SRPWTXKTSA-K Marvin 26.1 7 2026-09-22 +DTDP-D-FUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-FUCOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-FUCOSE InChIKey ZOSQFDVXNQFKBY-FQLHZTMTSA-K Marvin 26.1 7 2026-09-22 +DTDP-D-GALACTOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-GALACTOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11-,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-GALACTOSE InChIKey YSYKRGRSMLTJNL-OAOVJFGZSA-K Marvin 26.1 7 2026-09-22 +DTDP-D-GLUCOSE SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)N=C1[O-] C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-GLUCOSE InChI InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/p-3/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 C16H23N2O16P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-D-GLUCOSE InChIKey YSYKRGRSMLTJNL-URARBOGNSA-K Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-GLUCOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-GLUCOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8+,9-,10-,12+,13-,15-/m1/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-GLUCOSE InChIKey PSXWNITXWWECNY-UCBTUHGZSA-K Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-MANNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)C1=O C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-MANNOSE InChI InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,12+,13+,15+/m0/s1 C16H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-DEOH-DEOXY-MANNOSE InChIKey PSXWNITXWWECNY-LPVGZGSHSA-K Marvin 26.1 7 2026-09-22 +DTDP-L-DIHYDROSTREPTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@]1(O)CO C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-L-DIHYDROSTREPTOSE InChI InChI=1S/C16H26N2O15P2/c1-7-4-18(15(23)17-13(7)22)11-3-9(20)10(31-11)5-29-34(25,26)33-35(27,28)32-14-12(21)16(24,6-19)8(2)30-14/h4,8-12,14,19-21,24H,3,5-6H2,1-2H3,(H,25,26)(H,27,28)(H,17,22,23)/p-3/t8-,9-,10+,11+,12-,14+,16+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-L-DIHYDROSTREPTOSE InChIKey LOULRGSWJAXPFN-JHJMUWKLSA-K Marvin 26.1 7 2026-09-22 +DTDP-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-RHAMNOSE InChI InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/p-3/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1 C16H23N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DTDP-RHAMNOSE InChIKey ZOSQFDVXNQFKBY-CGAXJHMRSA-K Marvin 26.1 7 2026-09-22 +DTDP-SUGARS SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[*])O2)C(=O)NC1=O C10H13N2O11P2R -2 Marvin 26.1 7 2026-09-22 +DUDP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-22 +DUDP InChI InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H11N2O11P2 -3 Marvin 26.1 7 2026-09-22 +DUDP InChIKey QHWZTVCCBMIIKE-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +DUDP-L-RHAMNOSE SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DUDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O15P2/c1-6-11(20)12(21)13(22)14(29-6)31-34(26,27)32-33(24,25)28-5-8-7(18)4-10(30-8)17-3-2-9(19)16-15(17)23/h2-3,6-8,10-14,18,20-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H,16,19,23)/p-3/t6-,7-,8+,10+,11-,12+,13+,14?/m0/s1 C15H21N2O15P2 -3 Marvin 26.1 7 2026-09-22 +DUDP-L-RHAMNOSE InChIKey WQNUMQIGYLPRJS-UGXKCPMBSA-K Marvin 26.1 7 2026-09-22 +DUMP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +DUMP InChI InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/p-3/t5-,6+,8+/m0/s1 C9H10N2O8P -3 Marvin 26.1 7 2026-09-22 +DUMP InChIKey JSRLJPSBLDHEIO-SHYZEUOFSA-K Marvin 26.1 7 2026-09-22 +DUTP SMILE O[C@H]1C[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC(O)=NC1=O C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +DUTP InChI InChI=1S/C9H15N2O14P3/c12-5-3-8(11-2-1-7(13)10-9(11)14)23-6(5)4-22-27(18,19)25-28(20,21)24-26(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,20,21)(H,10,13,14)(H2,15,16,17)/p-4/t5-,6+,8+/m0/s1 C9H11N2O14P3 -4 Marvin 26.1 7 2026-09-22 +DUTP InChIKey AHCYMLUZIRLXAA-SHYZEUOFSA-J Marvin 26.1 7 2026-09-22 +DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Deacetylated-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1[NH3+])C([O-])=O)C([O-])=O C76H123N16O38R4 -1 Marvin 26.1 7 2026-09-22 +Deamido-bleomycins SMILE C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H]([NH3+])C([O-])=O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1)C(=O)NCCc1nc(cs1)-c1nc(cs1)C(=O)N[*] C50H71N16O22RS2 0 Marvin 26.1 7 2026-09-22 +Deaminated-Amine-Donors SMILE O=[*] OR 0 Marvin 26.1 7 2026-09-22 +Decanoyl-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Decanoyl-HmqF-Proteins SMILE CCCCCCCCCC(=O)S[*] C10H19ORS 0 Marvin 26.1 7 2026-09-22 +Decanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Delta-14-steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1=CCC2[*] C19H29R 0 Marvin 26.1 7 2026-09-22 +Delta-GalA-rhamnogalacturonan SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +Delta-Lactams SMILE [*]C1C([*])C([*])C(=O)N([*])C1[*] C5H4NOR5 0 Marvin 26.1 7 2026-09-22 +Delta-Selinenes SMILE CC(C)C1=CC2=C(C)CCCC2(C)CC1 C15H24 0 Marvin 26.1 7 2026-09-22 +Delta-Selinenes InChI InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h10-11H,5-9H2,1-4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +Delta-Selinenes InChIKey VEGYMPQCXPVQJY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Delta-lactones SMILE [*]C1OC(=O)C([*])C([*])C1[*] C5H4O2R4 0 Marvin 26.1 7 2026-09-22 +Delta4-hexadecenoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Delta5-Delta7-Steroids SMILE CC12CCC3C(=CC=C4CC(O)CCC34C)C1CCC2[*] C19H27OR 0 Marvin 26.1 7 2026-09-22 +Delta6-hexadecenoyl-ACPs SMILE CCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Delta7-Steroids SMILE CC12CCC3C(=CCC4CC(O)CCC34C)C1CCC2[*] C19H29OR 0 Marvin 26.1 7 2026-09-22 +Demethylated-Ubiquinols SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H17O4R 0 Marvin 26.1 7 2026-09-22 +Demethylated-methyl-acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Demethylmenaquinols SMILE C\C(C[*])=C/Cc1cc(O)c2ccccc2c1O C15H15O2R 0 Marvin 26.1 7 2026-09-22 +Demethylmenaquinones SMILE C\C(C[*])=C/CC1=CC(=O)c2ccccc2C1=O C15H13O2R 0 Marvin 26.1 7 2026-09-22 +Deoxy-GlcA-Man-Xanthan-Backbone SMILE CC(=O)OC[C@H]1O[C@H](O[*])[C@@H](O[C@@H]2OC(=C[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O C14H18O12R -1 Marvin 26.1 7 2026-09-22 +Deoxy-MupU-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +Deoxy-MupW-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +Deoxy-Ribonucleoside-3P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +Deoxy-Ribonucleoside-Diphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2R -2 Marvin 26.1 7 2026-09-22 +Deoxy-Ribonucleoside-Monophosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +Deoxy-Ribonucleoside-Triphosphates SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +Deoxy-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +Deoxyhypusine-Synthase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Deoxynucleotides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +Deoxypseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)\C=C\C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +Deoxystreptamine-Antib SMILE [NH3+][C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C6H14N2O3R2 2 Marvin 26.1 7 2026-09-22 +Depsipeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)OC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H11N4O7R5 0 Marvin 26.1 7 2026-09-22 +Depurinated-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C10H15O15P3R3 -3 Marvin 26.1 7 2026-09-22 +Dermatan-NAcGal-4-sulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@H]4C([O-])=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H78N3O50R3S2 -4 Marvin 26.1 7 2026-09-22 +Dermatan-NAcGal-46-disulfates SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@H]2C([O-])=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H](OC3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C(O)=O C54H75N3O62R3S6 -7 Marvin 26.1 7 2026-09-22 +Dermatan-NAcGal-6-sulfates SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[*] C8H12NO9R2S -1 Marvin 26.1 7 2026-09-22 +Dermatan-NacGal SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[*] C8H13NO6R2 0 Marvin 26.1 7 2026-09-22 +Dermatan-Sulfate SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]5CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@H](O[C@@H]3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C54H76N3O56R3S4 -6 Marvin 26.1 7 2026-09-22 +Dermatan-sulfate-L-IdoA2S SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@H](O)[C@@H]1OC1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C54H79N3O47R3S -3 Marvin 26.1 7 2026-09-22 +Dermatan-sulfate-disaccharides SMILE CC([O-])=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +Dermatan-sulfate-disaccharides InChI InChI=1S/C14H23NO18S2/c1-3(17)15-5-9(8(32-34(23,24)25)4(2-16)29-13(5)22)30-14-11(33-35(26,27)28)7(19)6(18)10(31-14)12(20)21/h4-11,13-14,16,18-19,22H,2H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8+,9-,10-,11-,13+,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +Dermatan-sulfate-disaccharides InChIKey KYXFEXHDCVKJRO-YEUPZNETSA-J Marvin 26.1 7 2026-09-22 +Desaturated-Thalian-diols SMILE C[C@H](\C=C/C=C(\C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H44OR4 0 Marvin 26.1 7 2026-09-22 +Desulfoaliphaticglucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C10H19NO6RS2 0 Marvin 26.1 7 2026-09-22 +Detyrosinated-alpha-tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8R2 -2 Marvin 26.1 7 2026-09-22 +DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Di-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O C20H31O13R2 -1 Marvin 26.1 7 2026-09-22 +Diacyl-sn-Glycerols SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +Diacylglycerides SMILE [*]OCC(CO[*])O[*] C3H5O3R3 0 Marvin 26.1 7 2026-09-22 +Diacylglycerol-NNN-trimethylhomoserines SMILE C[N+](C)(C)[C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C12H19NO7R2 0 Marvin 26.1 7 2026-09-22 +Diacylglycerol-Prolipoproteins SMILE [NH3+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H11NO5R3S 1 Marvin 26.1 7 2026-09-22 +Diacylglycerolhomoserines SMILE [NH3+][C@@H](CCOC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C9H13NO7R2 0 Marvin 26.1 7 2026-09-22 +Dialkyl-phosphates SMILE [O-]P(=O)(O[*])O[*] O4PR2 -1 Marvin 26.1 7 2026-09-22 +Dialkylglycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@H](CO[*])O[*])[C@H](O)[C@@H]1O C9H16O11PR2 -1 Marvin 26.1 7 2026-09-22 +Dibranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)C\C(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)=C/C(=O)OC C39H62N3O18PR2S 0 Marvin 26.1 7 2026-09-22 +Dietary-retinyl-esters SMILE C\C(=C/COC([*])=O)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C21H29O2R 0 Marvin 26.1 7 2026-09-22 +Diether-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@H](CO[*])O[*] C3H5O6PR3 -1 Marvin 26.1 7 2026-09-22 +Difucosyl-sialyl-Lewis-X SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C51H83N3O37R -1 Marvin 26.1 7 2026-09-22 +Digalactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16RS -1 Marvin 26.1 7 2026-09-22 +Digalactosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13R 0 Marvin 26.1 7 2026-09-22 +Digeranylfarnesyl-glycero-phospholipids SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@@H](COP([O-])(=O)O[*])OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C53H87O6PR -1 Marvin 26.1 7 2026-09-22 +Diglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H]3CO[*]O[C@H](COP([O-])(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]4O)CO[*]O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H42O24PR2 -1 Marvin 26.1 7 2026-09-22 +Dihidrofolate-Glutamate SMILE NC1=NC2=C(N=C(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H19N7O5R -1 Marvin 26.1 7 2026-09-22 +Dihydro-Lipoyl-Proteins SMILE SCC[C@H](S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Dihydrocarveols SMILE CC1CCC(CC1O)C(C)=C C10H18O 0 Marvin 26.1 7 2026-09-22 +Dihydrocarveols InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +Dihydrocarveols InChIKey KRCZYMFUWVJCLI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-22 +Dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Dihydroflavonols SMILE OC1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H3O3R9 0 Marvin 26.1 7 2026-09-22 +Dihydrofurano-Derivatives SMILE COc1cc2OC=C(C(=O)c2c([O-])c1CCC(C)(C)O)c1ccc(O)cc1O C21H21O7 -1 Marvin 26.1 7 2026-09-22 +Dihydrofurano-Derivatives InChI InChI=1S/C21H22O7/c1-21(2,26)7-6-13-16(27-3)9-17-18(19(13)24)20(25)14(10-28-17)12-5-4-11(22)8-15(12)23/h4-5,8-10,22-24,26H,6-7H2,1-3H3/p-1 C21H21O7 -1 Marvin 26.1 7 2026-09-22 +Dihydrofurano-Derivatives InChIKey FUIDCBUVLDEBJL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Dihydropyrrole-SibD SMILE CC\C=C1/C[NH2+][C@@H](C1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Dihydroquercetins SMILE O[C@@H]1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +Dihydroquercetins InChI InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15?/m0/s1 C15H12O7 0 Marvin 26.1 7 2026-09-22 +Dihydroquercetins InChIKey CXQWRCVTCMQVQX-MLCCFXAWSA-N Marvin 26.1 7 2026-09-22 +Dihydroxypteridines SMILE Oc1nc2nc([*])c([*])nc2c([O-])[nH+]1 C6H2N4O2R2 0 Marvin 26.1 7 2026-09-22 +Dimethoxylariciresinol SMILE COc1cc(CC2COC(C2CO)c2cc(OC)c(O)c(OC)c2)cc(OC)c1O C22H28O8 0 Marvin 26.1 7 2026-09-22 +Dimethoxylariciresinol InChI InChI=1S/C22H28O8/c1-26-16-6-12(7-17(27-2)20(16)24)5-14-11-30-22(15(14)10-23)13-8-18(28-3)21(25)19(9-13)29-4/h6-9,14-15,22-25H,5,10-11H2,1-4H3 C22H28O8 0 Marvin 26.1 7 2026-09-22 +Dimethoxylariciresinol InChIKey HBBWYJVDBFYNOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Dimethyl-malonyl-AprA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(C)(C)C([O-])=O C19H31N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +Dimethylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].SC[C@H]([NH2+][*])C(=O)O[*].C[As](C)SC[C@H](N[*])C(=O)O[*] C11H22AsN3O6R6S3 2 Marvin 26.1 7 2026-09-22 +Dimethylated-Arsenoribosides SMILE C[As](C)(=O)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO5R 0 Marvin 26.1 7 2026-09-22 +Dimethylated-Thiorsenoribosides SMILE C[As](C)(=S)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C7H14AsO4RS 0 Marvin 26.1 7 2026-09-22 +Dinitrogen-reductase-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Dinucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2R2 -2 Marvin 26.1 7 2026-09-22 +Dinucleotide-Electron-Carriers SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O13P2R2 -2 Marvin 26.1 7 2026-09-22 +Dinucleotide-Nucleic-Acid SMILE [O-]P(=O)(OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*])O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1CO[*] C10H12O8PR6 -1 Marvin 26.1 7 2026-09-22 +Dioxindole-3-Acetyl-3-O-hexoses SMILE OCC1O[C@@H](OC2(CC([O-])=O)C([O-])=[NH+]c3ccccc23)C(O)C(O)C1O C16H18NO9 -1 Marvin 26.1 7 2026-09-22 +Dioxindole-3-Acetyl-3-O-hexoses InChI InChI=1S/C16H19NO9/c18-6-9-11(21)12(22)13(23)14(25-9)26-16(5-10(19)20)7-3-1-2-4-8(7)17-15(16)24/h1-4,9,11-14,18,21-23H,5-6H2,(H,17,24)(H,19,20)/p-1/t9?,11?,12?,13?,14-,16?/m0/s1 C16H18NO9 -1 Marvin 26.1 7 2026-09-22 +Dioxindole-3-Acetyl-3-O-hexoses InChIKey DNQQEEOKVVSMQI-KWOMKUEJSA-M Marvin 26.1 7 2026-09-22 +Dipeptides-Of-D-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +Dipeptides-Of-L-Amino-Acids SMILE [NH3+][C@H]([*])C(=O)N[C@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +Dipeptides-With-Asp-At-N-Terminal SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([O-])=O C6H8N2O5R -1 Marvin 26.1 7 2026-09-22 +Dipeptides-With-C-Terminal-Arg SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N5O3R 1 Marvin 26.1 7 2026-09-22 +Dipeptides-With-C-Terminal-Lys SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C8H17N3O3R 1 Marvin 26.1 7 2026-09-22 +Dipeptides-With-C-Terminal-Ornithine SMILE [NH3+]CCC[C@H](NC(=O)[C@@H]([NH3+])[*])C([O-])=O C7H15N3O3R 1 Marvin 26.1 7 2026-09-22 +Dipeptides-With-C-Terminal-glycine SMILE [NH3+]C([*])C(=O)NCC([O-])=O C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +Dipeptides-With-Gly-At-N-Terminal SMILE [NH3+]CC(=O)N[C@@H]([*])C([O-])=O C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +Dipeptides-With-Hist-C-Terminal-Position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C([O-])=O C8H12N4O3R 1 Marvin 26.1 7 2026-09-22 +Dipeptides-With-L-Ala-At-N-Terminal SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C5H9N2O3R 0 Marvin 26.1 7 2026-09-22 +Dipeptides-With-Met-Amino SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([O-])=O C7H13N2O3RS 0 Marvin 26.1 7 2026-09-22 +Dipeptides-With-Proline-Carboxy SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C7H11N2O3R 0 Marvin 26.1 7 2026-09-22 +Dipeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4R4 1 Marvin 26.1 7 2026-09-22 +Dipeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4R4 1 Marvin 26.1 7 2026-09-22 +Dipeptidyl-Peptidase-III-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4R4 1 Marvin 26.1 7 2026-09-22 +Dipeptidyl-Peptidase-IV-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C6H8N3O4R4 1 Marvin 26.1 7 2026-09-22 +Diphthine-methyl-ester-EF2 SMILE COC(=O)[C@H](CCc1[nH]cc(C[C@H]([NH2+][*])C([*])=O)[nH+]1)[N+](C)(C)C C14H25N4O3R2 3 Marvin 26.1 7 2026-09-22 +Diribonucleotide SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O[C@H]1[*] C10H15O13P2R2 -3 Marvin 26.1 7 2026-09-22 +Disulfide-Isomerase-with-Disulfide-Bond SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Disulfides SMILE [*]SS[*] R2S2 0 Marvin 26.1 7 2026-09-22 +Dithiopyrrolones SMILE [*]N1C(=O)C(NC([*])=O)=C2SSC=C12 C6H2N2O2R2S2 0 Marvin 26.1 7 2026-09-22 +Ditrans-polycis-dolichols SMILE C[C@@H](CCO)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H132O 0 Marvin 26.1 7 2026-09-22 +Ditrans-polycis-dolichols InChI InChI=1S/C80H132O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80-81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-/t80-/m1/s1 C80H132O 0 Marvin 26.1 7 2026-09-22 +Ditrans-polycis-dolichols InChIKey COURORAOJFKVCU-YOKGCGNUSA-N Marvin 26.1 7 2026-09-22 +Ditrans-polycis-polyprenols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO C80H130O 0 Marvin 26.1 7 2026-09-22 +Ditrans-polycis-polyprenols InChI InChI=1S/C80H130O/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-81/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,81H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61-,80-63- C80H130O 0 Marvin 26.1 7 2026-09-22 +Ditrans-polycis-polyprenols InChIKey XUOPFYDSJOSZBT-HIQRJCTMSA-N Marvin 26.1 7 2026-09-22 +Docos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodec-2-enoyl-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodecanoyl-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodecanoyl-RedQ SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Dodecapentaenoyl-Fma-PKS SMILE C\C=C\C=C\C=C\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +DolP-glucose-glucuronate SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C92H149O15P -2 Marvin 26.1 7 2026-09-22 +DolP-glucose-glucuronate InChI InChI=1S/C92H151O15P/c1-66(2)33-18-34-67(3)35-19-36-68(4)37-20-38-69(5)39-21-40-70(6)41-22-42-71(7)43-23-44-72(8)45-24-46-73(9)47-25-48-74(10)49-26-50-75(11)51-27-52-76(12)53-28-54-77(13)55-29-56-78(14)57-30-58-79(15)59-31-60-80(16)61-32-62-81(17)63-64-103-108(101,102)107-92-87(98)85(96)88(82(65-93)104-92)105-91-86(97)83(94)84(95)89(106-91)90(99)100/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,81-89,91-98H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-65H2,1-17H3,(H,99,100)(H,101,102)/p-2/b67-35+,68-37+,69-39-,70-41-,71-43-,72-45-,73-47-,74-49-,75-51-,76-53-,77-55-,78-57-,79-59-,80-61-/t81?,82-,83+,84+,85-,86-,87-,88-,89+,91-,92+/m1/s1 C92H149O15P -2 Marvin 26.1 7 2026-09-22 +DolP-glucose-glucuronate InChIKey RAPXLYSVNPSQSB-GMXATICOSA-L Marvin 26.1 7 2026-09-22 +Dolichol-PP SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +Dolichol-PP InChI InChI=1S/C80H134O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,80H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62-64H2,1-17H3,(H,84,85)(H2,81,82,83)/p-3/b66-35+,67-37+,68-39-,69-41-,70-43-,71-45-,72-47-,73-49-,74-51-,75-53-,76-55-,77-57-,78-59-,79-61- C80H131O7P2 -3 Marvin 26.1 7 2026-09-22 +Dolichol-PP InChIKey ABBXHUGHLKTIFP-AMBVJARFSA-K Marvin 26.1 7 2026-09-22 +Dolichyl-alpha-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-22 +Dolichyl-alpha-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-22 +Dolichyl-alpha-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-22 +Dolichyl-beta-GlcNAc-P SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C88H144NO9P -2 Marvin 26.1 7 2026-09-22 +Dolichyl-beta-GlcNAc-P InChI InChI=1S/C88H146NO9P/c1-67(2)34-19-35-68(3)36-20-37-69(4)38-21-39-70(5)40-22-41-71(6)42-23-43-72(7)44-24-45-73(8)46-25-47-74(9)48-26-49-75(10)50-27-51-76(11)52-28-53-77(12)54-29-55-78(13)56-30-57-79(14)58-31-59-80(15)60-32-61-81(16)62-33-63-82(17)64-65-96-99(94,95)98-88-85(89-83(18)91)87(93)86(92)84(66-90)97-88/h34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,82,84-88,90,92-93H,19-33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-66H2,1-18H3,(H,89,91)(H,94,95)/p-2/b68-36+,69-38+,70-40-,71-42-,72-44-,73-46-,74-48-,75-50-,76-52-,77-54-,78-56-,79-58-,80-60-,81-62-/t82?,84-,85-,86-,87-,88-/m1/s1 C88H144NO9P -2 Marvin 26.1 7 2026-09-22 +Dolichyl-beta-GlcNAc-P InChIKey ATOBWBNUSYVSCZ-VVMSOZENSA-L Marvin 26.1 7 2026-09-22 +Dolichyl-phosphooligosaccharides SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[*] C55H93O4PR -1 Marvin 26.1 7 2026-09-22 +Donor-H1 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Donor-H2 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Double-Stranded-DNA-with-5-CC-3s SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@@H](O[C@@H]2COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])N2C=CC(N)=NC2=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H86N16O62P12R10 -12 Marvin 26.1 7 2026-09-22 +Double-Stranded-DNA-with-terminal-PO4s SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8R8 -10 Marvin 26.1 7 2026-09-22 +Double-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C30H42O38P8R10 -8 Marvin 26.1 7 2026-09-22 +DsDNA-Nicked-CC SMILE NC1=NC(=O)N(C=C1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1.NC1=NC(=O)N(C=C1)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1.NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@H](C[C@@H]3OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)N1 C68H87N16O63P12R10 -13 Marvin 26.1 7 2026-09-22 +DsrC-L-Cysteine SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2R3S2 2 Marvin 26.1 7 2026-09-22 +DsrC-L-cysteine-S-sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*]C(=O)[C@H](CS)[NH2+][*])C([*])=O C6H11N2O5R3S3 1 Marvin 26.1 7 2026-09-22 +DsrC-disulfide-form SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2R3S2 1 Marvin 26.1 7 2026-09-22 +DsrC-persulfides SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS[S-])C([*])=O C6H11N2O2R3S3 1 Marvin 26.1 7 2026-09-22 +DsrC-trisulfides SMILE [*][NH2+][C@H]1CSSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2R3S3 1 Marvin 26.1 7 2026-09-22 +DsrE-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +DsrE-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +DsrE3A-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +DsrE3A-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S3 0 Marvin 26.1 7 2026-09-22 +E-1-Alkenylsulfenate SMILE OS\C=C\[*] C2H3ORS 0 Marvin 26.1 7 2026-09-22 +E-11-TETRADECENOYL-COA SMILE CC\C=C\CCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +E-11-TETRADECENOYL-COA InChI InChI=1S/C35H60N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h5-6,22-24,28-30,34,45-46H,4,7-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/b6-5+/t24-,28-,29-,30+,34-/m1/s1 C35H55N7O17P3S -5 Marvin 26.1 7 2026-09-22 +E-11-TETRADECENOYL-COA InChIKey WFGNMSCJASVFQK-XNKJMYHLSA-I Marvin 26.1 7 2026-09-22 +E-11-methyl-12-octadec-12-enoate-lipid SMILE CCCCC\C=C\C(C)CCCCCCCCCC([*])=O C19H35OR 0 Marvin 26.1 7 2026-09-22 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT SMILE COC(=O)C\C(=C/C([O-])=O)C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-22 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChI InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-22 +E-2-METHOXYCARBONYLMETHYLBUTENEDIOAT InChIKey MRNZYUAGJLJQAM-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +E-2-keto-alk-3-ene SMILE CC(=O)\C=C\[*] C4H5OR 0 Marvin 26.1 7 2026-09-22 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL SMILE C\C(CO)=C/CCC(C)(O)C=C C10H18O2 0 Marvin 26.1 7 2026-09-22 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChI InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+ C10H18O2 0 Marvin 26.1 7 2026-09-22 +E-37-DIMETHYLOCTA-16-DIEN-38-DIOL InChIKey NSMIMJYEKVSYMT-RMKNXTFCSA-N Marvin 26.1 7 2026-09-22 +E-PHENYLITACONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C(\CC([O-])=O)=C/c1ccccc1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +E-PHENYLITACONYL-COA InChI InChI=1S/C32H44N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,12,16-17,20,24-26,30,43-44H,8-11,13-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/b19-12-/t20-,24-,25-,26+,30-/m1/s1 C32H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +E-PHENYLITACONYL-COA InChIKey CIZCKPNGZPENDV-UMUUVTGISA-H Marvin 26.1 7 2026-09-22 +E-coli-O52-O-antigen-intermediate SMILE CC(O)[C@@H]1O[C@H](O[*]O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](CCO)O[C@@H](O[C@@H]6[C@@H](O)[C@H](O[C@H]7[C@H](O)[C@@H](CCO)O[C@@H](O[C@H]8[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]8NC(C)=O)[C@H]7O)O[C@H]6C(C)O)[C@H]5O)O[C@H]4C(C)O)[C@H]3O)O[C@H]2C(C)O)[C@H](O)[C@H]1O C108H179NO44P2R -2 Marvin 26.1 7 2026-09-22 +E-nerolidol SMILE CC(C)=CCC\C(C)=C\CCC(C)(O)C=C C15H26O 0 Marvin 26.1 7 2026-09-22 +E-nerolidol InChI InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ C15H26O 0 Marvin 26.1 7 2026-09-22 +E-nerolidol InChIKey FQTLCLSUCSAZDY-SDNWHVSQSA-N Marvin 26.1 7 2026-09-22 +E-nithiazine SMILE [O-]C(=O)NC1=NCCCS1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-22 +E-nithiazine InChI InChI=1S/C5H8N2O2S/c8-5(9)7-4-6-2-1-3-10-4/h1-3H2,(H,6,7)(H,8,9)/p-1 C5H7N2O2S -1 Marvin 26.1 7 2026-09-22 +E-nithiazine InChIKey SACOUNYCLOIUNQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +E3-independent-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +E3-independent-Ubiquitin-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +ECDYSONE SMILE C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C C27H44O6 0 Marvin 26.1 7 2026-09-22 +ECDYSONE InChI InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 C27H44O6 0 Marvin 26.1 7 2026-09-22 +ECDYSONE InChIKey UPEZCKBFRMILAV-JMZLNJERSA-N Marvin 26.1 7 2026-09-22 +ECTOINE SMILE CC1=[NH+]CC[C@H](N1)C([O-])=O C6H10N2O2 0 Marvin 26.1 7 2026-09-22 +ECTOINE InChI InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 C6H10N2O2 0 Marvin 26.1 7 2026-09-22 +ECTOINE InChIKey WQXNXVUDBPYKBA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +EDDHA SMILE Oc1ccccc1C(NCCNC(C([O-])=O)c1ccccc1O)C([O-])=O C18H18N2O6 -2 Marvin 26.1 7 2026-09-22 +EDDHA InChI InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)/p-2 C18H18N2O6 -2 Marvin 26.1 7 2026-09-22 +EDDHA InChIKey PZZHMLOHNYWKIK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +EDTA SMILE [O-]C(=O)C[NH+](CC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C10H14N2O8 -2 Marvin 26.1 7 2026-09-22 +EDTA InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-2 C10H14N2O8 -2 Marvin 26.1 7 2026-09-22 +EDTA InChIKey KCXVZYZYPLLWCC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +EE-PIPEROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\C=C\c1ccc2OCOc2c1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +EE-PIPEROYL-COA InChI InChI=1S/C33H44N7O19P3S/c1-33(2,28(44)31(45)36-10-9-23(41)35-11-12-63-24(42)6-4-3-5-19-7-8-20-21(13-19)54-18-53-20)15-56-62(51,52)59-61(49,50)55-14-22-27(58-60(46,47)48)26(43)32(57-22)40-17-39-25-29(34)37-16-38-30(25)40/h3-8,13,16-17,22,26-28,32,43-44H,9-12,14-15,18H2,1-2H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-6/b5-3+,6-4+/t22-,26-,27-,28+,32-/m1/s1 C33H38N7O19P3S -6 Marvin 26.1 7 2026-09-22 +EE-PIPEROYL-COA InChIKey GEVZCNXLEOONCV-TZKXQVKESA-H Marvin 26.1 7 2026-09-22 +EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +EF-P-beta-lysyl-L-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C12H27N4O2R2 3 Marvin 26.1 7 2026-09-22 +EF-P-lysyl-hydroxylysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NC(O)CC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O3R2 3 Marvin 26.1 7 2026-09-22 +EF-P-lysyl-lysine SMILE [NH3+]CCC[C@@H]([NH3+])CC(=O)NCCC[C@@H](CC([*])=O)[NH2+][*] C12H27N4O2R2 3 Marvin 26.1 7 2026-09-22 +EG50003-MONOMER SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6R3 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C23H38N2O16R3 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C17H28N2O11R3 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-L-Ser-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2R3 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-Neu5Ac-23-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24R3 0 Marvin 26.1 7 2026-09-22 +EGF-Domain-Protein-Neu5Ac-26-Gal-GlcNAC-beta13-Fuc-Ser-Thr SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O C34H54N3O24R3 0 Marvin 26.1 7 2026-09-22 +EGF-Prot-Glc-L-Serine SMILE OC[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO7R2 1 Marvin 26.1 7 2026-09-22 +EGF-Prot-Xyl-L-Serine SMILE O[C@@H]1CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]1O C8H14NO6R2 1 Marvin 26.1 7 2026-09-22 +EGTA SMILE [O-]C(=O)C[NH+](CCOCCOCC[NH+](CC([O-])=O)CC([O-])=O)CC([O-])=O C14H22N2O10 -2 Marvin 26.1 7 2026-09-22 +EGTA InChI InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-2 C14H22N2O10 -2 Marvin 26.1 7 2026-09-22 +EGTA InChIKey DEFVIWRASFVYLL-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +EHNA SMILE CCCCCCC(C(C)O)n1cnc2c(N)ncnc12 C14H23N5O 0 Marvin 26.1 7 2026-09-22 +EHNA InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17) C14H23N5O 0 Marvin 26.1 7 2026-09-22 +EHNA InChIKey IOSAAWHGJUZBOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +EICOSAPENTAENOYL-ACP SMILE CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +EIF5A-HYPUSINE SMILE [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H24N3O2R2 3 Marvin 26.1 7 2026-09-22 +EIF5A-LYSINE SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +ENOL-OXALOACETATE SMILE O\C(=C/C([O-])=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +ENOL-OXALOACETATE InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1,5H,(H,6,7)(H,8,9)/p-2/b2-1- C4H2O5 -2 Marvin 26.1 7 2026-09-22 +ENOL-OXALOACETATE InChIKey UWYVPFMHMJIBHE-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +ENOL-PHENYLPYRUVATE SMILE O\C(=C/c1ccccc1)C([O-])=O C9H7O3 -1 Marvin 26.1 7 2026-09-22 +ENOL-PHENYLPYRUVATE InChI InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6,10H,(H,11,12)/p-1/b8-6- C9H7O3 -1 Marvin 26.1 7 2026-09-22 +ENOL-PHENYLPYRUVATE InChIKey DEDGUGJNLNLJSR-VURMDHGXSA-M Marvin 26.1 7 2026-09-22 +ENT-COPALYL-DIPHOSPHATE SMILE C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +ENT-COPALYL-DIPHOSPHATE InChI InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,20+/m1/s1 C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +ENT-COPALYL-DIPHOSPHATE InChIKey JCAIWDXKLCEQEO-PGHZQYBFSA-K Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-AL SMILE C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12)C=O C20H30O 0 Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-AL InChI InChI=1S/C20H30O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h13,15-17H,1,4-12H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H30O 0 Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-AL InChIKey JCAVDWHQNFTFBW-XRNRSJMDSA-N Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-OL SMILE C[C@@]1(CO)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(CC4=C)CC[C@H]12 C20H32O 0 Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-OL InChI InChI=1S/C20H32O/c1-14-11-20-10-7-16-18(2,13-21)8-4-9-19(16,3)17(20)6-5-15(14)12-20/h15-17,21H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19-,20-/m1/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +ENT-KAUR-16-EN-19-OL InChIKey TUJQVRFWMWRMIO-XRNRSJMDSA-N Marvin 26.1 7 2026-09-22 +ENTEROBACTIN SMILE OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +ENTEROBACTIN InChI InChI=1S/C30H27N3O15/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42)/p-2/t16-,17-,18-/m0/s1 C30H25N3O15 -2 Marvin 26.1 7 2026-09-22 +ENTEROBACTIN InChIKey SERBHKJMVBATSJ-BZSNNMDCSA-L Marvin 26.1 7 2026-09-22 +ENVIOMYCIN SMILE [NH3+]CC[C@@H](O)[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\N=C(\[O-])/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)[NH+]=C([O-])[C@H](CO)N=C1[O-])[C@H]1CCNC(=[NH2+])N1 C25H41N13O10 -2 Marvin 26.1 7 2026-09-22 +ENVIOMYCIN InChI InChI=1S/C25H43N13O10/c26-3-1-16(41)10(27)5-17(42)33-12-6-31-23(47)18(11-2-4-30-24(28)37-11)38-20(44)13(7-32-25(29)48)34-21(45)14(8-39)36-22(46)15(9-40)35-19(12)43/h7,10-12,14-16,18,39-41H,1-6,8-9,26-27H2,(H,31,47)(H,33,42)(H,34,45)(H,35,43)(H,36,46)(H,38,44)(H3,28,30,37)(H3,29,32,48)/p-2/b13-7-/t10-,11-,12+,14+,15+,16-,18+/m1/s1 C25H41N13O10 -2 Marvin 26.1 7 2026-09-22 +ENVIOMYCIN InChIKey HPWIIERXAFODPP-GHBBWTPBSA-L Marvin 26.1 7 2026-09-22 +ENZYME-S-SULFANYLCYSTEINE SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +EPISTEROL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 0 Marvin 26.1 7 2026-09-22 +EPISTEROL InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +EPISTEROL InChIKey BTCAEOLDEYPGGE-JVAZTMFWSA-N Marvin 26.1 7 2026-09-22 +EPITHIONITRILES SMILE N#C[*]C1CS1 C3H3NRS 0 Marvin 26.1 7 2026-09-22 +EPOXYOCTA-CPD SMILE CCCCC[C@@H]1O\C1=C/C=C\CCCCCCCC([O-])=O C18H29O3 -1 Marvin 26.1 7 2026-09-22 +EPOXYOCTA-CPD InChI InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/p-1/b11-8-,17-14-/t16-/m0/s1 C18H29O3 -1 Marvin 26.1 7 2026-09-22 +EPOXYOCTA-CPD InChIKey ZFVKKBAQVWQQHP-ALADIWIOSA-M Marvin 26.1 7 2026-09-22 +EPOXYSQUALENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CC[C@@H]1OC1(C)C C30H50O 0 Marvin 26.1 7 2026-09-22 +EPOXYSQUALENE InChI InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+/t29-/m0/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +EPOXYSQUALENE InChIKey QYIMSPSDBYKPPY-RSKUXYSASA-N Marvin 26.1 7 2026-09-22 +EPSILON-N-ACETYL-L-LYSINE SMILE CC(O)=NCCCCC([NH3+])C([O-])=O C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +EPSILON-N-ACETYL-L-LYSINE InChI InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13) C8H16N2O3 0 Marvin 26.1 7 2026-09-22 +EPSILON-N-ACETYL-L-LYSINE InChIKey DTERQYGMUDWYAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +EPYRIDALDOX SMILE O\N=C/c1cccnc1 C6H6N2O 0 Marvin 26.1 7 2026-09-22 +EPYRIDALDOX InChI InChI=1S/C6H6N2O/c9-8-5-6-2-1-3-7-4-6/h1-5,9H/b8-5- C6H6N2O 0 Marvin 26.1 7 2026-09-22 +EPYRIDALDOX InChIKey YBKOPFQCLSPTPV-YVMONPNESA-N Marvin 26.1 7 2026-09-22 +ERGOSTA-572223-28-TETRAEN-3-BETA-OL SMILE CC(C)C(=C)\C=C\C(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C C28H42O 0 Marvin 26.1 7 2026-09-22 +ERGOSTA-572223-28-TETRAEN-3-BETA-OL InChI InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+ C28H42O 0 Marvin 26.1 7 2026-09-22 +ERGOSTA-572223-28-TETRAEN-3-BETA-OL InChIKey SQFQJKZSFOZDJY-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +ERGOSTA-ETCETERA-BETA-DIOL SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O2 0 Marvin 26.1 7 2026-09-22 +ERGOSTA-ETCETERA-BETA-DIOL InChI InChI=1S/C28H46O2/c1-18(2)19(3)7-8-20(4)23-9-10-24-22-12-16-28(30)17-21(29)11-15-27(28,6)25(22)13-14-26(23,24)5/h7-8,12,18-21,23-25,29-30H,9-11,13-17H2,1-6H3/b8-7+/t19-,20+,21-,23+,24-,25-,26+,27+,28+/m0/s1 C28H46O2 0 Marvin 26.1 7 2026-09-22 +ERGOSTA-ETCETERA-BETA-DIOL InChIKey KKCUYJKFHVZXJO-AWKCEKCTSA-N Marvin 26.1 7 2026-09-22 +ERGOSTEROL SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 0 Marvin 26.1 7 2026-09-22 +ERGOSTEROL InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +ERGOSTEROL InChIKey DNVPQKQSNYMLRS-APGDWVJJSA-N Marvin 26.1 7 2026-09-22 +ERYTHRITOL SMILE OC[C@H](O)[C@H](O)CO C4H10O4 0 Marvin 26.1 7 2026-09-22 +ERYTHRITOL InChI InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ C4H10O4 0 Marvin 26.1 7 2026-09-22 +ERYTHRITOL InChIKey UNXHWFMMPAWVPI-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +ERYTHRONATE-4P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C([O-])=O C4H6O8P -3 Marvin 26.1 7 2026-09-22 +ERYTHRONATE-4P InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-,3-/m1/s1 C4H6O8P -3 Marvin 26.1 7 2026-09-22 +ERYTHRONATE-4P InChIKey ZCZXOHUILRHRQJ-PWNYCUMCSA-K Marvin 26.1 7 2026-09-22 +ERYTHROSE SMILE OC[C@@H](O)[C@@H](O)C=O C4H8O4 0 Marvin 26.1 7 2026-09-22 +ERYTHROSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h1,3-4,6-8H,2H2/t3-,4+/m0/s1 C4H8O4 0 Marvin 26.1 7 2026-09-22 +ERYTHROSE InChIKey YTBSYETUWUMLBZ-IUYQGCFVSA-N Marvin 26.1 7 2026-09-22 +ERYTHROSE-4P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)C=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +ERYTHROSE-4P InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h1,3-4,6-7H,2H2,(H2,8,9,10)/p-2/t3-,4+/m0/s1 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +ERYTHROSE-4P InChIKey NGHMDNPXVRFFGS-IUYQGCFVSA-L Marvin 26.1 7 2026-09-22 +ERYTHRULOSE SMILE OC[C@H](O)C(=O)CO C4H8O4 0 Marvin 26.1 7 2026-09-22 +ERYTHRULOSE InChI InChI=1S/C4H8O4/c5-1-3(7)4(8)2-6/h3,5-7H,1-2H2/t3-/m0/s1 C4H8O4 0 Marvin 26.1 7 2026-09-22 +ERYTHRULOSE InChIKey UQPHVQVXLPRNCX-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +ERYTHRULOSE-1P SMILE OCC(O)C(=O)COP([O-])([O-])=O C4H7O7P -2 Marvin 26.1 7 2026-09-22 +ERYTHRULOSE-1P InChI InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2 C4H7O7P -2 Marvin 26.1 7 2026-09-22 +ERYTHRULOSE-1P InChIKey TZCZUVPSFJZERP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +ESTRADIOL-ETCETERA-GLUCURONOSIDE SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C([O-])=O)ccc34)[C@@H]1CC[C@H]2O C24H31O8 -1 Marvin 26.1 7 2026-09-22 +ESTRADIOL-ETCETERA-GLUCURONOSIDE InChI InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,17-,18+,19+,20-,21+,23+,24+/m1/s1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +ESTRADIOL-ETCETERA-GLUCURONOSIDE InChIKey MUOHJTRCBBDUOW-QAGYXGDRSA-M Marvin 26.1 7 2026-09-22 +ESTRIOL SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O C18H24O3 0 Marvin 26.1 7 2026-09-22 +ESTRIOL InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1 C18H24O3 0 Marvin 26.1 7 2026-09-22 +ESTRIOL InChIKey PROQIPRRNZUXQM-ZXXIGWHRSA-N Marvin 26.1 7 2026-09-22 +ESTRIOL-16A-GLUCURONIDE SMILE CC12CCC3C(CCc4cc(OC5CC(O)C(O)C(O5)C([O-])=O)ccc34)C1CC(O)C2O C24H31O8 -1 Marvin 26.1 7 2026-09-22 +ESTRIOL-16A-GLUCURONIDE InChI InChI=1S/C24H32O8/c1-24-7-6-14-13-5-3-12(31-19-10-17(25)20(27)21(32-19)23(29)30)8-11(13)2-4-15(14)16(24)9-18(26)22(24)28/h3,5,8,14-22,25-28H,2,4,6-7,9-10H2,1H3,(H,29,30)/p-1 C24H31O8 -1 Marvin 26.1 7 2026-09-22 +ESTRIOL-16A-GLUCURONIDE InChIKey LPORNVIOWAWYPL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ESTRONE SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CCC2=O C18H22O2 0 Marvin 26.1 7 2026-09-22 +ESTRONE InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 C18H22O2 0 Marvin 26.1 7 2026-09-22 +ESTRONE InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N Marvin 26.1 7 2026-09-22 +ESTRONE-SULFATE SMILE C[C@]12CC[C@H]3[C@@H](CCc4cc(OS([O-])(=O)=O)ccc34)[C@@H]1CCC2=O C18H21O5S -1 Marvin 26.1 7 2026-09-22 +ESTRONE-SULFATE InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,18+/m1/s1 C18H21O5S -1 Marvin 26.1 7 2026-09-22 +ESTRONE-SULFATE InChIKey JKKFKPJIXZFSSB-CBZIJGRNSA-M Marvin 26.1 7 2026-09-22 +ETF-Oxidized SMILE Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[*])c2cc1C C13H11N4O2R 0 Marvin 26.1 7 2026-09-22 +ETF-Reduced SMILE Cc1cc2NC3=C([N-]C(=O)NC3=O)[NH+](C[*])c2cc1C C13H13N4O2R 0 Marvin 26.1 7 2026-09-22 +ETF-Semiquinone SMILE Cc1cc2[N]C3=C(NC(=O)NC3=O)N(C[*])c2cc1C C13H12N4O2R 0 Marvin 26.1 7 2026-09-22 +ETHACRYNATE SMILE CCC(=C)C(=O)c1ccc(OCC([O-])=O)c(Cl)c1Cl C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-22 +ETHACRYNATE InChI InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)/p-1 C13H11Cl2O4 -1 Marvin 26.1 7 2026-09-22 +ETHACRYNATE InChIKey AVOLMBLBETYQHX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ETHANAMINE SMILE CC[NH3+] C2H8N 1 Marvin 26.1 7 2026-09-22 +ETHANAMINE InChI InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3/p+1 C2H8N 1 Marvin 26.1 7 2026-09-22 +ETHANAMINE InChIKey QUSNBJAOOMFDIB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ETHANOL-AMINE SMILE [NH3+]CCO C2H8NO 1 Marvin 26.1 7 2026-09-22 +ETHANOL-AMINE InChI InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2/p+1 C2H8NO 1 Marvin 26.1 7 2026-09-22 +ETHANOL-AMINE InChIKey HZAXFHJVJLSVMW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ETHENOCYTOSINE-IN-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])N1C=Cc2nccn2C1=O C11H11N3O10P2R2 -2 Marvin 26.1 7 2026-09-22 +ETHIONINE SMILE CCSCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +ETHIONINE InChI InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +ETHIONINE InChIKey GGLZPLKKBSSKCX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +ETHYL-2-METHYLACETOACETATE SMILE CCOC(=O)[C@H](C)C(C)=O C7H12O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-2-METHYLACETOACETATE InChI InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1 C7H12O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-2-METHYLACETOACETATE InChIKey FNENWZWNOPCZGK-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE SMILE CCOC(=O)[C@H](C)[C@H](C)O C7H14O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChI InChI=1S/C7H14O3/c1-4-10-7(9)5(2)6(3)8/h5-6,8H,4H2,1-3H3/t5-,6+/m1/s1 C7H14O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-2R-METHYL-3S-HYDROXYBUTANOATE InChIKey BZFWGBFTIQSEBN-RITPCOANSA-N Marvin 26.1 7 2026-09-22 +ETHYL-3-OXOHEXANOATE SMILE CCCC(=O)CC(=O)OCC C8H14O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-3-OXOHEXANOATE InChI InChI=1S/C8H14O3/c1-3-5-7(9)6-8(10)11-4-2/h3-6H2,1-2H3 C8H14O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-3-OXOHEXANOATE InChIKey KQWWVLVLVYYYDT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETHYL-ACETOACETATE SMILE CCOC(=O)CC(C)=O C6H10O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-ACETOACETATE InChI InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3 C6H10O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-ACETOACETATE InChIKey XYIBRDXRRQCHLP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETHYL-R-3-HYDROXYHEXANOATE SMILE CCC[C@@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-R-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m1/s1 C8H16O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-R-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 +ETHYL-S-3-HYDROXYHEXANOATE SMILE CCC[C@H](O)CC(=O)OCC C8H16O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-S-3-HYDROXYHEXANOATE InChI InChI=1S/C8H16O3/c1-3-5-7(9)6-8(10)11-4-2/h7,9H,3-6H2,1-2H3/t7-/m0/s1 C8H16O3 0 Marvin 26.1 7 2026-09-22 +ETHYL-S-3-HYDROXYHEXANOATE InChIKey LYRIITRHDCNUHV-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +ETHYLACETATE SMILE CCOC(C)=O C4H8O2 0 Marvin 26.1 7 2026-09-22 +ETHYLACETATE InChI InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3 C4H8O2 0 Marvin 26.1 7 2026-09-22 +ETHYLACETATE InChIKey XEKOWRVHYACXOJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETHYLACETIMIDATE SMILE CCOC(C)=[NH2+] C4H10NO 1 Marvin 26.1 7 2026-09-22 +ETHYLACETIMIDATE InChI InChI=1S/C4H9NO/c1-3-6-4(2)5/h5H,3H2,1-2H3/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-22 +ETHYLACETIMIDATE InChIKey JMIAPORGEDIDLT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ETHYLBENZENE SMILE CCc1ccccc1 C8H10 0 Marvin 26.1 7 2026-09-22 +ETHYLBENZENE InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3 C8H10 0 Marvin 26.1 7 2026-09-22 +ETHYLBENZENE InChIKey YNQLUTRBYVCPMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETHYLENE-CMPD SMILE C=C C2H4 0 Marvin 26.1 7 2026-09-22 +ETHYLENE-CMPD InChI InChI=1S/C2H4/c1-2/h1-2H2 C2H4 0 Marvin 26.1 7 2026-09-22 +ETHYLENE-CMPD InChIKey VGGSQFUCUMXWEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETOH SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-22 +ETOH InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-22 +ETOH InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ETR-Quinols SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2R4 0 Marvin 26.1 7 2026-09-22 +ETR-Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2R4 0 Marvin 26.1 7 2026-09-22 +ETR-Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2R4 0 Marvin 26.1 7 2026-09-22 +Ecdysteroids SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@H](O)CC[*] C23H33O4R3 0 Marvin 26.1 7 2026-09-22 +Ecdysteroids-22P SMILE C[C@]12CC[C@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H]([*])C[C@]34C)[C@]1(O)CC[C@@H]2[C@H]([*])[C@@H](CC[*])OP(O)([O-])=O C23H33O7PR3 -1 Marvin 26.1 7 2026-09-22 +Eicosadienoates SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 +Eicosadienoates InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-22 +Eicosadienoates InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +Elemental-Sulfur SMILE S H2S 0 Marvin 26.1 7 2026-09-22 +Elemental-Sulfur InChI InChI=1S/H2S/h1H2 H2S 0 Marvin 26.1 7 2026-09-22 +Elemental-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Elemental-selenium SMILE [SeH2] H2Se 0 Marvin 26.1 7 2026-09-22 +Elemental-selenium InChI InChI=1S/H2Se/h1H2 H2Se 0 Marvin 26.1 7 2026-09-22 +Elemental-selenium InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Elongation-Factor-EF-P-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Elongation-Factor-P-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Elongation-tRNAMet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +Elongation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Elongator-tRNAMet-acetylcytidine SMILE CC(=O)NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N3O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Enamines SMILE [*]N([*])C([*])=C([*])[*] C2NR5 0 Marvin 26.1 7 2026-09-22 +Enones SMILE [*]CC(=O)C([*])=C([*])[*] C4H2OR4 0 Marvin 26.1 7 2026-09-22 +Enoyl-Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCC([O-])=O C21H33N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +Enoylglutaryl-ACP-methyl-esters SMILE COC(=O)C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H32N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Enoylpimeloyl-ACP-methyl-esters SMILE COC(=O)CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Enzyme-PLP-Lys SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +EpOH-EOS SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CC(=O)N[C@@H](CO)[C@H](O)\C=C\[*] C25H42NO7R2 0 Marvin 26.1 7 2026-09-22 +Epoxyanthraniloyl-AntG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C12OC1=CC=CC2[NH3+] C21H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Epoxylated-Acylceramides SMILE CCCCC[C@@H](O)\C=C\[C@@H]1O[C@@H]1CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO7R2 0 Marvin 26.1 7 2026-09-22 +Epsilon-Acetyl-CoA SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c1ncn1ccnc21 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-22 +Epsilon-Acetyl-CoA InChI InChI=1S/C25H38N7O17P3S/c1-14(33)53-9-7-26-16(34)4-5-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-15-19(48-50(38,39)40)18(35)24(47-15)32-13-29-17-21-27-6-8-31(21)12-30-22(17)32/h6,8,12-13,15,18-20,24,35-36H,4-5,7,9-11H2,1-3H3,(H,26,34)(H,28,37)(H,41,42)(H,43,44)(H2,38,39,40)/p-6/t15-,18-,19-,20+,24-/m1/s1 C25H32N7O17P3S -6 Marvin 26.1 7 2026-09-22 +Epsilon-Acetyl-CoA InChIKey SNRKTRBYJRLFIS-DJVIHCHSSA-H Marvin 26.1 7 2026-09-22 +Epsilon-lactones SMILE [*]C1OC(=O)C([*])C([*])C([*])C1[*] C6H5O2R5 0 Marvin 26.1 7 2026-09-22 +Ergothioneine SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +Ergothioneine InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +Ergothioneine InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +Ergothioneine-Thione SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +Ergothioneine-Thione InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 +Ergothioneine-Thione InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +Erythro-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Erythro-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Erythro-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Erythrulosamine-lysine-proteins SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4R2 2 Marvin 26.1 7 2026-09-22 +Esters SMILE [*]OC([*])=O CO2R2 0 Marvin 26.1 7 2026-09-22 +Ethers SMILE [*]O[*] OR2 0 Marvin 26.1 7 2026-09-22 +Ethyl-esters SMILE CCOC([*])=O C3H5O2R 0 Marvin 26.1 7 2026-09-22 +Even-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Even-Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2R -1 Marvin 26.1 7 2026-09-22 +Excited-blue-fluorescent-proteins SMILE *CC1:C(NC(=O)CC2:C:C:C(*):C:C:2):N:C:C(C2:C:C:C(*):C:C:2):N:1~[*](~[Ca+2])(~[Ca+2])~[Ca+2] C19H14Ca3N3OR4 6 Marvin 26.1 7 2026-09-22 +Exoaminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H6N2O3R3 1 Marvin 26.1 7 2026-09-22 +F- SMILE [F-] F -1 Marvin 26.1 7 2026-09-22 +F- InChI InChI=1S/FH/h1H/p-1 F -1 Marvin 26.1 7 2026-09-22 +F- InChIKey KRHYYFGTRYWZRS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +F-actin-L-methionine-44 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOR2S 1 Marvin 26.1 7 2026-09-22 +F-actin-L-methionine-47 SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOR2S 1 Marvin 26.1 7 2026-09-22 +F-actin-L-methionine-S-Oxide-44 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +F-actin-L-methionine-S-Oxide-47 SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +FAD SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-22 +FAD InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-22 +FAD InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-22 +FADH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-22 +FADH InChI InChI=1S/C27H34N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-2/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H32N9O15P2 -2 Marvin 26.1 7 2026-09-22 +FADH InChIKey KKQJCLIXDLBMNI-UYBVJOGSSA-L Marvin 26.1 7 2026-09-22 +FADH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +FADH2 InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +FADH2 InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-22 +FARNESYL-PP SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +FARNESYL-PP InChI InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/p-3/b14-9+,15-11+ C15H25O7P2 -3 Marvin 26.1 7 2026-09-22 +FARNESYL-PP InChIKey VWFJDQUYCIWHTN-YFVJMOTDSA-K Marvin 26.1 7 2026-09-22 +FARNESYLFARNESYLGERANIOL SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO C40H66O 0 Marvin 26.1 7 2026-09-22 +FARNESYLFARNESYLGERANIOL InChI InChI=1S/C40H66O/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-41/h17,19,21,23,25,27,29,31,41H,10-16,18,20,22,24,26,28,30,32H2,1-9H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H66O 0 Marvin 26.1 7 2026-09-22 +FARNESYLFARNESYLGERANIOL InChIKey BZORESSIXXHLNB-DJMILUHSSA-N Marvin 26.1 7 2026-09-22 +FE+2 SMILE [Fe++] Fe 2 Marvin 26.1 7 2026-09-22 +FE+2 InChI InChI=1S/Fe/q+2 Fe 2 Marvin 26.1 7 2026-09-22 +FE+2 InChIKey CWYNVVGOOAEACU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FE+3 SMILE [Fe+3] Fe 3 Marvin 26.1 7 2026-09-22 +FE+3 InChI InChI=1S/Fe/q+3 Fe 3 Marvin 26.1 7 2026-09-22 +FE+3 InChIKey VTLYFUHAOXGGBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FE+4 SMILE [Fe+4] Fe 4 Marvin 26.1 7 2026-09-22 +FE+4 InChI InChI=1S/Fe/q+4 Fe 4 Marvin 26.1 7 2026-09-22 +FE+4 InChIKey SGGMZBKLQLBBLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FECOSTEROL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 +FECOSTEROL InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 +FECOSTEROL InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-22 +FERRIC-CITRATE-COMPLEX SMILE [Fe+6].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O C12H28FeO14 6 Marvin 26.1 7 2026-09-22 +FERRIC-CITRATE-COMPLEX InChI InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;/q;;+6 C12H28FeO14 6 Marvin 26.1 7 2026-09-22 +FERRIC-CITRATE-COMPLEX InChIKey CNCFKTJHHDYWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FERRIC-ENTEROBACTIN-COMPLEX SMILE [Fe+3].OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25FeN3O15 1 Marvin 26.1 7 2026-09-22 +FERRIC-ENTEROBACTIN-COMPLEX InChI InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-2/t16-,17-,18-;/m0./s1 C30H25FeN3O15 1 Marvin 26.1 7 2026-09-22 +FERRIC-ENTEROBACTIN-COMPLEX InChIKey NGILTSZTOFYVBF-UVJOBNTFSA-L Marvin 26.1 7 2026-09-22 +FERRICYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -1 Marvin 26.1 7 2026-09-22 +FERROCYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -2 Marvin 26.1 7 2026-09-22 +FERULIC-ACID SMILE COc1cc(\C=C\C([O-])=O)ccc1O C10H9O4 -1 Marvin 26.1 7 2026-09-22 +FERULIC-ACID InChI InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/p-1/b5-3+ C10H9O4 -1 Marvin 26.1 7 2026-09-22 +FERULIC-ACID InChIKey KSEBMYQBYZTDHS-HWKANZROSA-M Marvin 26.1 7 2026-09-22 +FERULOYL-COA SMILE COc1cc(\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)ccc1O C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +FERULOYL-COA InChI InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/b7-5+/t20-,24-,25-,26+,30-/m1/s1 C31H39N7O19P3S -5 Marvin 26.1 7 2026-09-22 +FERULOYL-COA InChIKey GBXZVJQQDAJGSO-NBXNMEGSSA-I Marvin 26.1 7 2026-09-22 +FLAVANONE-7-O-GLUCOSIDES SMILE OC[C@H]1O[C@@H](Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C21H22O8 0 Marvin 26.1 7 2026-09-22 +FLAVANONE-7-O-GLUCOSIDES InChI InChI=1S/C21H22O8/c22-10-17-18(24)19(25)20(26)21(29-17)27-12-6-7-13-14(23)9-15(28-16(13)8-12)11-4-2-1-3-5-11/h1-8,15,17-22,24-26H,9-10H2/t15?,17-,18-,19+,20-,21-/m1/s1 C21H22O8 0 Marvin 26.1 7 2026-09-22 +FLAVANONE-7-O-GLUCOSIDES InChIKey HPMCYOSTTZQBAP-UZQFATADSA-N Marvin 26.1 7 2026-09-22 +FLAVANONES SMILE [*]C1C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15H2O2R10 0 Marvin 26.1 7 2026-09-22 +FLAVIN SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](Oc4cc(O)ccc4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H32O15 0 Marvin 26.1 7 2026-09-22 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChI InChI=1S/C27H32O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-16-19(33)21(35)23(37)27(41-16)42-25-18(32)12-4-3-11(28)7-15(12)40-24(25)10-2-5-13(29)14(30)6-10/h2-7,9,16-17,19-31,33-37H,8H2,1H3/t9-,16+,17-,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 C27H32O15 0 Marvin 26.1 7 2026-09-22 +FLAVONOL-3-O-L-RHAMNOSYLGLUCOSIDE InChIKey GBPHSZXQDOPTCQ-HLKULVSNSA-N Marvin 26.1 7 2026-09-22 +FLAVONONE-CMPD SMILE O=C1CC(Oc2ccccc12)c1ccccc1 C15H12O2 0 Marvin 26.1 7 2026-09-22 +FLAVONONE-CMPD InChI InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 C15H12O2 0 Marvin 26.1 7 2026-09-22 +FLAVONONE-CMPD InChIKey ZONYXWQDUYMKFB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FLDAKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +FLDAKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +FLDAKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +FLDKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +FLDKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +FLDKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +FLUORENE SMILE C1c2ccccc2-c2ccccc12 C13H10 0 Marvin 26.1 7 2026-09-22 +FLUORENE InChI InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 C13H10 0 Marvin 26.1 7 2026-09-22 +FLUORENE InChIKey NIHNNTQXNPWCJQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FLUORO-CITRATE SMILE OC(CC([O-])=O)(C(F)C([O-])=O)C([O-])=O C6H4FO7 -3 Marvin 26.1 7 2026-09-22 +FLUORO-CITRATE InChI InChI=1S/C6H7FO7/c7-3(4(10)11)6(14,5(12)13)1-2(8)9/h3,14H,1H2,(H,8,9)(H,10,11)(H,12,13)/p-3 C6H4FO7 -3 Marvin 26.1 7 2026-09-22 +FLUORO-CITRATE InChIKey DGXLYHAWEBCTRU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +FMN SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +FMN InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +FMN InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +FMNH SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-22 +FMNH InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-22 +FMNH InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +FMNH2 SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +FMNH2 InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +FMNH2 InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +FMPP SMILE OC1=NC(=[NH2+])[N-]c2[nH]cc(CF)c12 C7H7FN4O 0 Marvin 26.1 7 2026-09-22 +FMPP InChI InChI=1S/C7H6FN4O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1H2,(H3-,9,10,11,12,13)/q-1/p+1 C7H8FN4O 1 Marvin 26.1 7 2026-09-22 +FMPP InChIKey SFNNOKOULYEEPU-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +FORMALDEHYDE SMILE C=O CH2O 0 Marvin 26.1 7 2026-09-22 +FORMALDEHYDE InChI InChI=1S/CH2O/c1-2/h1H2 CH2O 0 Marvin 26.1 7 2026-09-22 +FORMALDEHYDE InChIKey WSFSSNUMVMOOMR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +FORMAMIDE SMILE OC=N CH3NO 0 Marvin 26.1 7 2026-09-22 +FORMAMIDE InChI InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3) CH3NO 0 Marvin 26.1 7 2026-09-22 +FORMAMIDE InChIKey ZHNUHDYFZUAESO-UHFFFAOYSA-N 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CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC=O C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +FORMYL-COA InChI InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/p-5/t12-,15-,16-,17+,21-/m1/s1 C22H31N7O17P3S -5 Marvin 26.1 7 2026-09-22 +FORMYL-COA InChIKey SXMOKYXNAPLNCW-GORZOVPNSA-I Marvin 26.1 7 2026-09-22 +FORMYL-GLU SMILE [O-]C=NC(CCC([O-])=O)C([O-])=O C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +FORMYL-GLU InChI InChI=1S/C6H9NO5/c8-3-7-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3 C6H6NO5 -3 Marvin 26.1 7 2026-09-22 +FORMYL-GLU InChIKey ADZLWSMFHHHOBV-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +FORMYL-ISOGLUTAMINE SMILE [O-]C=N[C@@H](CCC([O-])=O)C([O-])=N C6H7N2O4 -3 Marvin 26.1 7 2026-09-22 +FORMYL-ISOGLUTAMINE InChI InChI=1S/C6H10N2O4/c7-6(12)4(8-3-9)1-2-5(10)11/h3-4H,1-2H2,(H2,7,12)(H,8,9)(H,10,11)/p-3/t4-/m0/s1 C6H7N2O4 -3 Marvin 26.1 7 2026-09-22 +FORMYL-ISOGLUTAMINE InChIKey WLTXUKAQFBTJKS-BYPYZUCNSA-K Marvin 26.1 7 2026-09-22 +FORMYL-L-METHIONYL-PEPTIDE SMILE CSCC[C@H](NC=O)C([*])=O C6H10NO2RS 0 Marvin 26.1 7 2026-09-22 +FORMYL-METHANOFURAN SMILE [O-]C=NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CCC(N=C([O-])CCC([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +FORMYL-METHANOFURAN InChI InChI=1S/C35H44N4O16/c40-19-36-16-23-15-21(18-55-23)17-54-22-3-1-20(2-4-22)13-14-37-28(41)10-7-26(34(50)51)39-30(43)11-8-27(35(52)53)38-29(42)9-5-24(32(46)47)25(33(48)49)6-12-31(44)45/h1-4,15,18-19,24-27H,5-14,16-17H2,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/p-9/t24?,25-,26+,27?/m1/s1 C35H35N4O16 -9 Marvin 26.1 7 2026-09-22 +FORMYL-METHANOFURAN InChIKey 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CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +FRU SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +FRU InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +FRU InChIKey BJHIKXHVCXFQLS-UYFOZJQFSA-N Marvin 26.1 7 2026-09-22 +FRU1P SMILE OC[C@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRU1P InChI InChI=1S/C6H13O9P/c7-1-3-4(8)5(9)6(10,15-3)2-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRU1P InChIKey RHKKZBWRNHGJEZ-ARQDHWQXSA-L Marvin 26.1 7 2026-09-22 +FRUCTOSE-16-DIPHOSPHATE SMILE O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +FRUCTOSE-16-DIPHOSPHATE InChI InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/p-4/t3-,4-,5+,6-/m1/s1 C6H10O12P2 -4 Marvin 26.1 7 2026-09-22 +FRUCTOSE-16-DIPHOSPHATE InChIKey RNBGYGVWRKECFJ-ARQDHWQXSA-J Marvin 26.1 7 2026-09-22 +FRUCTOSE-2-PHOSPHATE SMILE OC[C@H]1O[C@@](CO)(OP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRUCTOSE-2-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-1-3-4(9)5(10)6(2-8,14-3)15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRUCTOSE-2-PHOSPHATE InChIKey PMTUDJVZIGZBIX-ZXXMMSQZSA-L Marvin 26.1 7 2026-09-22 +FRUCTOSE-6P SMILE OC[C@@]1(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRUCTOSE-6P InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4-,5+,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +FRUCTOSE-6P InChIKey BGWGXPAPYGQALX-ARQDHWQXSA-L Marvin 26.1 7 2026-09-22 +FRUCTOSEGLYCINE SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CC([O-])=O C8H15NO7 0 Marvin 26.1 7 2026-09-22 +FRUCTOSEGLYCINE InChI InChI=1S/C8H15NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h5,7-10,12,15-16H,1-3H2,(H,13,14)/t5-,7-,8-/m1/s1 C8H15NO7 0 Marvin 26.1 7 2026-09-22 +FRUCTOSEGLYCINE InChIKey YGUYJMQMTNJNFS-LPBLVHEISA-N Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10+,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE InChIKey BFSYFTQDGRDJNV-AYHFEMFVSA-O Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE-6-PHOSPHATE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE-6-PHOSPHATE InChI InChI=1S/C12H25N2O10P/c13-7(12(19)20)3-1-2-4-14-5-8(15)10(17)11(18)9(16)6-24-25(21,22)23/h7,9-11,14,16-18H,1-6,13H2,(H,19,20)(H2,21,22,23)/p-1/t7-,9+,10+,11+/m0/s1 C12H24N2O10P -1 Marvin 26.1 7 2026-09-22 +FRUCTOSELYSINE-6-PHOSPHATE InChIKey ZICZRZZPXBCXCE-AYHFEMFVSA-M Marvin 26.1 7 2026-09-22 +FRUCTURONATE SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +FRUCTURONATE InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h3-5,7,9-11H,1H2,(H,12,13)/p-1/t3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +FRUCTURONATE InChIKey IZSRJDGCGRAUAR-WISUUJSJSA-M Marvin 26.1 7 2026-09-22 +FUCULOSE-1P SMILE C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +FUCULOSE-1P InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5+,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +FUCULOSE-1P InChIKey KNYGWWDTPGSEPD-LFRDXLMFSA-L Marvin 26.1 7 2026-09-22 +FUM SMILE [O-]C(=O)\C=C\C([O-])=O C4H2O4 -2 Marvin 26.1 7 2026-09-22 +FUM InChI InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ C4H2O4 -2 Marvin 26.1 7 2026-09-22 +FUM InChIKey VZCYOOQTPOCHFL-OWOJBTEDSA-L Marvin 26.1 7 2026-09-22 +Factor-420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11PR -1 Marvin 26.1 7 2026-09-22 +Factor-VIIIa SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Factor-Va SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Farnesoates SMILE CC(C)=CCCC(C)=C=CCC(C)=CC([O])=O C15H21O2 0 Marvin 26.1 7 2026-09-22 +Farnesoates InChI InChI=1S/C15H21O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h6-7,11H,5,8,10H2,1-4H3 C15H21O2 0 Marvin 26.1 7 2026-09-22 +Farnesoates InChIKey GYTMNVUJVCSYAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Farnesols SMILE CC(C)=CCCC(C)=CCCC(C)=CCO C15H26O 0 Marvin 26.1 7 2026-09-22 +Farnesols InChI InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 C15H26O 0 Marvin 26.1 7 2026-09-22 +Farnesols InChIKey CRDAMVZIKSXKFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Farnesylated-CAAX-proteins SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C26H38N5O6R5S 0 Marvin 26.1 7 2026-09-22 +Fatty-Acid-Anions SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Fatty-Acid-Methyl-Esters SMILE COC(=O)C[*] C3H5O2R 0 Marvin 26.1 7 2026-09-22 +Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Fatty-Acids SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Fatty-Acids-Within-Glycerolipids SMILE [*]CCC([*])=O C3H4OR2 0 Marvin 26.1 7 2026-09-22 +Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Fatty-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Fatty-Aldehydes SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +Fatty-acid-ethyl-esters SMILE CCOC([*])=O C3H5O2R 0 Marvin 26.1 7 2026-09-22 +Fatty-acid-methyl-esters SMILE COC([*])=O C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Fatty-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Fatty-acyl-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])=O)[C@@H](O)[C@H]1O C11H13N5O8PR 0 Marvin 26.1 7 2026-09-22 +Fatty-amides SMILE [*]NC([*])=O CHNOR2 0 Marvin 26.1 7 2026-09-22 +Fe-siderophores SMILE [Fe+3][*] FeR 3 Marvin 26.1 7 2026-09-22 +Fe2-siderophores SMILE [Fe+][*] FeR 1 Marvin 26.1 7 2026-09-22 +Fe3-siderophores SMILE [Fe++][*] FeR 2 Marvin 26.1 7 2026-09-22 +Fe4S4-Cluster-Protein SMILE [S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H](N[*])C([*])=O.[S]C[C@H]([NH2+][*])C([*])=O.[S+]12[FeH]3[S+]4[FeH]1[S+]1[FeH-]2[S+]3[FeH-]41 C12H21Fe4N4O4R8S8 3 Marvin 26.1 7 2026-09-22 +Feraxan SMILE COc1cc(\C=C\C(=O)OC[C@@H]2O[C@@H](O[C@H]3[C@@H](CO[C@@H](O[*])[C@@H]3O)O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5OC[C@@H](O[*])[C@H](O)[C@H]5O)[C@H](O[C@@H]5O[C@@H](COC(=O)\C=C\c6ccc(O)c(OC)c6)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O C55H72O35R2 0 Marvin 26.1 7 2026-09-22 +Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Ferrihemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5R2 1 Marvin 26.1 7 2026-09-22 +Ferrileghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5R2 1 Marvin 26.1 7 2026-09-22 +Ferrohemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5R2 0 Marvin 26.1 7 2026-09-22 +Ferroleghemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O5R2 0 Marvin 26.1 7 2026-09-22 +Feruloyl-polysaccharides SMILE COc1cc(\C=C\C([*])=O)ccc1O C10H9O3R 0 Marvin 26.1 7 2026-09-22 +Fibrin SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +Final-Intermediate-BryD-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C51H82N3O22PR2S 0 Marvin 26.1 7 2026-09-22 +Flavan-3-ols SMILE OC1C([*])c2c([*])c([*])c([*])c([*])c2O[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H4O2R10 0 Marvin 26.1 7 2026-09-22 +Flavan-4-ols SMILE OC1C([*])[C@H](Oc2c([*])c([*])c([*])c([*])c12)c1c([*])c([*])c([*])c([*])c1[*] C15H4O2R10 0 Marvin 26.1 7 2026-09-22 +Flavanoids SMILE [*]C1C([*])c2c([*])c([*])c([*])c([*])c2OC1c1c([*])c([*])c([*])c([*])c1[*] C15H3OR11 0 Marvin 26.1 7 2026-09-22 +Flavodoxins-Semiquinones SMILE Cc1cc2[N]c3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H20N4O9P -2 Marvin 26.1 7 2026-09-22 +Flavodoxins-Semiquinones InChI InChI=1S/C17H22N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H20N4O9P -2 Marvin 26.1 7 2026-09-22 +Flavodoxins-Semiquinones InChIKey QRMADBXCFSIJKL-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +Flavones SMILE [*]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O2R10 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-B-D-Xylosyl-12-B-D-Glycoside SMILE OCC1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O C26H23O12R5 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-6-O-Malonyl-B-D-Glu SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@@H]1O C24H12O11R9 -1 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-B-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8R9 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-D-Glucosides SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)[C@H](O)[C@@H](O)[C@@H]1O C21H15O8R5 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-Galactosides SMILE OC[C@H]1OC(OC2=C(Oc3ccccc3C2=O)c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O C21H20O8 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-Galactosides InChI InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16+,17+,18-,21?/m1/s1 C21H20O8 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-Galactosides InChIKey XUDNWQSXPROHLK-LEIZQOOTSA-N Marvin 26.1 7 2026-09-22 +Flavonol-3-O-Glycosides SMILE OCC1OC(OC2=C(Oc3cc([*])cc([*])c3C2=O)c2cc([*])c([*])c([*])c2)C(O)C(O)C1O C21H15O8R5 0 Marvin 26.1 7 2026-09-22 +Flavonol-3-O-L-Rham-16-D-Glus SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4c([*])c([*])c([*])c([*])c4C3=O)c3c([*])c([*])c([*])c([*])c3[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H21O12R9 0 Marvin 26.1 7 2026-09-22 +Flavonol-7-O-beta-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C([O-])=C(Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O9R8 -1 Marvin 26.1 7 2026-09-22 +Flavonol-cumaroyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O[C@@H]2O[C@H](COC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C42H37O20R9 0 Marvin 26.1 7 2026-09-22 +Flavonol-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C27H21O13R9 0 Marvin 26.1 7 2026-09-22 +Flavonol-glucosyl-glucosyl-glucosides SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(Oc3c([*])c([*])c([*])c([*])c3C2=O)c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C33H31O18R9 0 Marvin 26.1 7 2026-09-22 +Flavonols SMILE [O-]C1=C(Oc2c([*])c([*])c([*])c([*])c2C1=O)c1c([*])c([*])c([*])c([*])c1[*] C15O3R9 -1 Marvin 26.1 7 2026-09-22 +Flavonone-rhamnosyl-glucosides SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc2ccc3C(=O)CC(Oc3c2)c2ccccc2)[C@H](O)[C@H](O)[C@H]1O C27H32O12 0 Marvin 26.1 7 2026-09-22 +Flavonone-rhamnosyl-glucosides InChI InChI=1S/C27H32O12/c1-12-20(30)22(32)24(34)26(35-12)39-25-23(33)21(31)19(11-28)38-27(25)36-14-7-8-15-16(29)10-17(37-18(15)9-14)13-5-3-2-4-6-13/h2-9,12,17,19-28,30-34H,10-11H2,1H3/t12-,17?,19+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O12 0 Marvin 26.1 7 2026-09-22 +Flavonone-rhamnosyl-glucosides InChIKey NGCDNNXVUMHGTD-UJZKHPIGSA-N Marvin 26.1 7 2026-09-22 +Fluorides SMILE F[*] FR 0 Marvin 26.1 7 2026-09-22 +Fma-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Folates SMILE NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)nc2C(=O)N1 C19H17N7O5R -1 Marvin 26.1 7 2026-09-22 +Formate-acetyltrans-glycine-radical SMILE [*][NH2+][CH]C([*])=O C2H3NOR2 1 Marvin 26.1 7 2026-09-22 +Formate-acetyltransferase-glycine SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +Formyl-methanofurans SMILE [O-]C(=O)[C@H](CCC(=O)NCCc1ccc(OCc2coc(CNC=O)c2)cc1)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C25H30N4O9R -1 Marvin 26.1 7 2026-09-22 +Fructofuranose SMILE OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Fructofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Fructofuranose InChIKey RFSUNEUAIZKAJO-VRPWFDPXSA-N Marvin 26.1 7 2026-09-22 +Fructose SMILE OC[C@@H]1OC(O)(CO)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Fructose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Fructose InChIKey RFSUNEUAIZKAJO-NSHGFSBMSA-N Marvin 26.1 7 2026-09-22 +Fructose-BisPO4-Aldolase-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Fructose-BisPO4-Aldolase-Tri-Me-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Fucofuranoses SMILE CC(O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucofuranoses InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2?,3-,4-,5+,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucofuranoses InChIKey AFNUZVCFKQUDBJ-DOGODKFUSA-N Marvin 26.1 7 2026-09-22 +Fucopyranoses SMILE C[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucopyranoses InChIKey SHZGCJCMOBCMKK-SVZMEOIVSA-N Marvin 26.1 7 2026-09-22 +Fucoses SMILE CC1OC(O)C(O)C(O)C1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3 C6H12O5 0 Marvin 26.1 7 2026-09-22 +Fucoses InChIKey SHZGCJCMOBCMKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Fucosides SMILE CC1OC(O[*])C(O)C(O)C1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Fucosyl-proteins SMILE C[C@@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H15NO6R3 1 Marvin 26.1 7 2026-09-22 +G-5-ppp-mRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C10H12N5O14P3R -3 Marvin 26.1 7 2026-09-22 +G-5-prime-PP-5-prime-DNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O16P3R2 -3 Marvin 26.1 7 2026-09-22 +G3P SMILE O[C@H](COP([O-])([O-])=O)C([O-])=O C3H4O7P -3 Marvin 26.1 7 2026-09-22 +G3P InChI InChI=1S/C3H7O7P/c4-2(3(5)6)1-10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/p-3/t2-/m1/s1 C3H4O7P -3 Marvin 26.1 7 2026-09-22 +G3P InChIKey OSJPPGNTCRNQQC-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C50H60N23O38P7R -5 Marvin 26.1 7 2026-09-22 +G5-pppR-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O20P4R2 -4 Marvin 26.1 7 2026-09-22 +G5pppAACA-mRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])([*])=O)n3cnc4c(N)ncnc34)N3C=CC(N)=NC3=O)n3cnc4c(N)[nH+]cnc34)n3cnc4c(N)[nH+]cnc34)[C@@H](O)[C@H]2O)C(=O)N1 C49H58N23O38P7R -5 Marvin 26.1 7 2026-09-22 +GAL-GLCNAC-GAL-GLC SMILE CC([O-])=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +GAL-GLCNAC-GAL-GLC InChI InChI=1S/C26H45NO21/c1-6(32)27-11-21(47-25-18(39)15(36)12(33)7(2-28)44-25)13(34)8(3-29)43-24(11)48-22-14(35)9(4-30)45-26(19(22)40)46-20-10(5-31)42-23(41)17(38)16(20)37/h7-26,28-31,33-41H,2-5H2,1H3,(H,27,32)/p-1/t7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+/m1/s1 C26H44NO21 -1 Marvin 26.1 7 2026-09-22 +GAL-GLCNAC-GAL-GLC InChIKey AXQLFFDZXPOFPO-YOZLSADCSA-M Marvin 26.1 7 2026-09-22 +GALACTITOL SMILE OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +GALACTITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- C6H14O6 0 Marvin 26.1 7 2026-09-22 +GALACTITOL InChIKey FBPFZTCFMRRESA-GUCUJZIJSA-N Marvin 26.1 7 2026-09-22 +GALACTITOL-1-PHOSPHATE SMILE OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C6H13O9P -2 Marvin 26.1 7 2026-09-22 +GALACTITOL-1-PHOSPHATE InChI InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/p-2/t3-,4+,5+,6-/m1/s1 C6H13O9P -2 Marvin 26.1 7 2026-09-22 +GALACTITOL-1-PHOSPHATE InChIKey GACTWZZMVMUKNG-DPYQTVNSSA-L Marvin 26.1 7 2026-09-22 +GALACTOSAMINE SMILE [NH3+][C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +GALACTOSAMINE InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6?/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +GALACTOSAMINE InChIKey MSWZFWKMSRAUBD-GASJEMHNSA-O Marvin 26.1 7 2026-09-22 +GALACTOSE SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +GALACTOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +GALACTOSE InChIKey WQZGKKKJIJFFOK-FPRJBGLDSA-N Marvin 26.1 7 2026-09-22 +GALACTOSE-1P SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +GALACTOSE-1P InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3+,4+,5-,6-/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +GALACTOSE-1P InChIKey HXXFSFRBOHSIMQ-FPRJBGLDSA-L Marvin 26.1 7 2026-09-22 +GALACTOSYL-BETA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C22H37N2O16R 0 Marvin 26.1 7 2026-09-22 +GALACTOSYLCERAMIDE-SULFATE SMILE OC[C@H]1O[C@@H](OC[C@H](NC([*])=O)[C@H](O)[*])[C@H](O)[C@@H](OS([O-])(=O)=O)C1O C10H16NO11R2S -1 Marvin 26.1 7 2026-09-22 +GAMA-TOCOPHEROL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +GAMA-TOCOPHEROL InChI InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 C28H48O2 0 Marvin 26.1 7 2026-09-22 +GAMA-TOCOPHEROL InChIKey QUEDXNHFTDJVIY-DQCZWYHMSA-N Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINE SMILE C[N+](C)(C)CCCC([O-])=O C7H15NO2 0 Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINE InChI InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 C7H15NO2 0 Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINE InChIKey JHPNVNIEXXLNTR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC[N+](C)(C)C C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINYL-COA InChI InChI=1S/C28H49N8O17P3S/c1-28(2,23(40)26(41)31-9-8-18(37)30-10-12-57-19(38)7-6-11-36(3,4)5)14-50-56(47,48)53-55(45,46)49-13-17-22(52-54(42,43)44)21(39)27(51-17)35-16-34-20-24(29)32-15-33-25(20)35/h15-17,21-23,27,39-40H,6-14H2,1-5H3,(H7-,29,30,31,32,33,37,41,42,43,44,45,46,47,48)/p-4/t17-,21-,22-,23+,27-/m1/s1 C28H45N8O17P3S -4 Marvin 26.1 7 2026-09-22 +GAMMA-BUTYROBETAINYL-COA InChIKey QAMRRBGWSPTAEJ-SVHODSNWSA-J Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-D-GLUTAMATE SMILE [NH3+][C@H](CCC([O-])=N[C@H](CCC([O-])=O)C([O-])=O)C([O-])=O C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-D-GLUTAMATE InChI InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-3/t5-,6-/m1/s1 C10H13N2O7 -3 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-D-GLUTAMATE InChIKey OWQDWQKWSLFFFR-PHDIDXHHSA-K Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH SMILE [NH3+][C@@H](CCC([O-])=NCCCC=O)C([O-])=O C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChI InChI=1S/C9H16N2O4/c10-7(9(14)15)3-4-8(13)11-5-1-2-6-12/h6-7H,1-5,10H2,(H,11,13)(H,14,15)/p-1/t7-/m0/s1 C9H15N2O4 -1 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-GAMMA-AMINOBUTYRALDEH InChIKey JZNLEPLZUABCSQ-ZETCQYMHSA-M Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-PUTRESCINE SMILE [NH3+]CCCCN=C([O-])CC[C@H]([NH3+])C([O-])=O C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-PUTRESCINE InChI InChI=1S/C9H19N3O3/c10-5-1-2-6-12-8(13)4-3-7(11)9(14)15/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/t7-/m0/s1 C9H19N3O3 0 Marvin 26.1 7 2026-09-22 +GAMMA-GLUTAMYL-PUTRESCINE InChIKey WKGTVHGVLRCTCF-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +GAMMA-HCH SMILE Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +GAMMA-HCH InChI InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3+,4+,5-,6- C6H6Cl6 0 Marvin 26.1 7 2026-09-22 +GAMMA-HCH InChIKey JLYXXMFPNIAWKQ-CDRYSYESSA-N Marvin 26.1 7 2026-09-22 +GAMMA-LINOLENOYL-COA SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +GAMMA-LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +GAMMA-LINOLENOYL-COA InChIKey XZQYPTBYQYZGRU-FHDVEODPSA-I Marvin 26.1 7 2026-09-22 +GAMMA-PENTACHLOROCYCLOHEXANE SMILE Cl[C@@H]1C=C(Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl C6H5Cl5 0 Marvin 26.1 7 2026-09-22 +GAMMA-PENTACHLOROCYCLOHEXANE InChI InChI=1S/C6H5Cl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1-2,4-6H/t2-,4+,5+,6+/m1/s1 C6H5Cl5 0 Marvin 26.1 7 2026-09-22 +GAMMA-PENTACHLOROCYCLOHEXANE InChIKey MQYAVRUCONBHOR-JSTMLOLSSA-N Marvin 26.1 7 2026-09-22 +GAP SMILE O[C@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +GAP InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +GAP InChIKey LXJXRIRHZLFYRP-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +GDDs SMILE C.OC[C@H](CO[*])O[*] C4H10O3R2 0 Marvin 26.1 7 2026-09-22 +GDGT-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H]1CO[*]O[C@H](CO[*])CO[*]O1 C6H10O9PR4 -1 Marvin 26.1 7 2026-09-22 +GDNTs SMILE OC[C@@H]1CO[*]O[C@H](CO[C@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@]2(O)CO)CO[*]O1 C12H22O11R2 0 Marvin 26.1 7 2026-09-22 +GDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +GDP InChI InChI=1S/C10H14N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H5-,11,13,14,18,19,20,21,22,23)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H11N5O11P2 -4 Marvin 26.1 7 2026-09-22 +GDP InChIKey QTYGRHICANZPAE-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5-,8-,9+,10-,11+,14-,15-/m1/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-DEOXY-D-MANNOSE InChIKey ASCXCKCUIAVEEV-BKUUWRAGSA-L Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)C1=O C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChI InChI=1S/C16H22N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,8+,9+,10+,11-,14+,15+/m0/s1 C16H20N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GDP-4-DEHYDRO-6-L-DEOXYGALACTOSE InChIKey ASCXCKCUIAVEEV-ZQXLIXSRSA-L Marvin 26.1 7 2026-09-22 +GDP-D-GLUCOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-D-GLUCOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-D-GLUCOSE InChIKey JAGVZTPGBCMIPN-LRJDVEEWSA-L Marvin 26.1 7 2026-09-22 +GDP-GALACTOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@H](O)[C@@H](O)[C@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-GALACTOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7+,8-,9+,10-,11-,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-GALACTOSE InChIKey JAGVZTPGBCMIPN-NRDKGJPRSA-L Marvin 26.1 7 2026-09-22 +GDP-L-GALACTOSE SMILE OC[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-L-GALACTOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15+/m0/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-L-GALACTOSE InChIKey JAGVZTPGBCMIPN-JGQUBWHWSA-L Marvin 26.1 7 2026-09-22 +GDP-MANNOSE SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@@H](O)[C@@H]1O C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-MANNOSE InChI InChI=1S/C16H24N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H4-,17,19,20,28,29,30,31,32)/q-1/p-2/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 C16H22N5O16P2 -3 Marvin 26.1 7 2026-09-22 +GDP-MANNOSE InChIKey JAGVZTPGBCMIPN-GDJBGNAASA-L Marvin 26.1 7 2026-09-22 +GDP-SUGARS SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C10H12N5O11P2R -2 Marvin 26.1 7 2026-09-22 +GDP-TP SMILE O[C@@H]1[C@H](OP([O-])(=O)OP(O)([O-])=O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +GDP-TP InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H9-,11,13,14,17,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +GDP-TP InChIKey IKTWHBMDCGPZAR-UUOKFMHZSA-H Marvin 26.1 7 2026-09-22 +GEISSOSCHIZINE SMILE COC(=O)C(=C/O)\[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C\C1=C\C C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +GEISSOSCHIZINE InChI InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,12,16,19,22,24H,8-11H2,1-2H3/b13-3-,17-12-/t16-,19-/m0/s1 C21H24N2O3 0 Marvin 26.1 7 2026-09-22 +GEISSOSCHIZINE InChIKey WKWHYFHGTWZCLM-KGZWXYIYSA-N Marvin 26.1 7 2026-09-22 +GENTAMICIN SMILE C[NH2+]C(C)C1CCC([NH3+])C(OC2C([NH3+])CC([NH3+])C(OC3OCC(C)(O)C([NH2+]C)C3O)C2O)O1 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +GENTAMICIN InChI InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/p+5 C21H48N5O7 5 Marvin 26.1 7 2026-09-22 +GENTAMICIN InChIKey CEAZRRDELHUEMR-UHFFFAOYSA-S Marvin 26.1 7 2026-09-22 +GENTAMICIN-C SMILE 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InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2 C2H4O2 0 Marvin 26.1 7 2026-09-22 +GLYCOLALDEHYDE InChIKey WGCNASOHLSPBMP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C26H41NO4 -2 Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE InChI InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/p-2/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H41NO4 -2 Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE InChIKey XBSQTYHEGZTYJE-OETIFKLTSA-L Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE-3-SULFATES SMILE C[C@H](CCC([O-])=NCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE-3-SULFATES InChI InChI=1S/C26H43NO7S/c1-16(4-9-23(28)27-15-24(29)30)20-7-8-21-19-6-5-17-14-18(34-35(31,32)33)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22H,4-15H2,1-3H3,(H,27,28)(H,29,30)(H,31,32,33)/p-3/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 C26H40NO7S -3 Marvin 26.1 7 2026-09-22 +GLYCOLITHOCHOLATE-3-SULFATES InChIKey FHXBAFXQVZOILS-OETIFKLTSA-K Marvin 26.1 7 2026-09-22 +GLYCOLLATE SMILE OCC([O-])=O C2H3O3 -1 Marvin 26.1 7 2026-09-22 +GLYCOLLATE InChI InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)/p-1 C2H3O3 -1 Marvin 26.1 7 2026-09-22 +GLYCOLLATE InChIKey AEMRFAOFKBGASW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-ETCETERA-GALACTOSAMINYL-GAL SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-ETCETERA-GALACTOSE SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10R 0 Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-ETCETERA-GLUCOSAMINYL-PHOSP SMILE CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](N=C(C)[O-])[C@H](O[C@H]4[C@H](O)[C@@H](N=C(C)[O-])C(O[C@@H]4CO)N=C([O-])C[C@H](N=C(C)[O-])C([O-])=N)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C42H65N6O31P -6 Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-ETCETERA-GLUCOSAMINYL-PHOSP InChI InChI=1S/C42H71N6O31P/c1-11(53)44-15(37(43)67)5-21(57)48-38-22(45-12(2)54)28(61)34(17(7-50)71-38)76-39-24(47-14(4)56)29(62)35(18(8-51)73-39)77-42-33(66)31(64)36(19(9-52)74-42)78-41-32(65)30(63)26(59)20(75-41)10-70-80(68,69)79-40-23(46-13(3)55)27(60)25(58)16(6-49)72-40/h15-20,22-36,38-42,49-52,58-66H,5-10H2,1-4H3,(H2,43,67)(H,44,53)(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,68,69)/p-6/t15-,16+,17+,18+,19+,20+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38?,39-,40-,41-,42-/m0/s1 C42H65N6O31P -6 Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-ETCETERA-GLUCOSAMINYL-PHOSP InChIKey POASWCXPGBFHES-WIOCAIACSA-H Marvin 26.1 7 2026-09-22 +GLYCOPROTEIN-PHOSPHO-D-MANNOSE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)OC1NC(=O)C[C@H]([NH2+][*])C([*])=O C68H112N4O55PR2 -1 Marvin 26.1 7 2026-09-22 +GLYCOSYL-N-ACYLSPHINGOSINE SMILE CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO[C@@H]1O[C@H](CO)C(O)[C@H](O)[C@H]1O)NC([*])=O C29H54NO8R 0 Marvin 26.1 7 2026-09-22 +GLYCYL-PEPTIDE SMILE [NH3+]CC(=O)NC([*])C([O-])=O C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +GLYCYLGLYCINE SMILE [NH3+]CC([O-])=NCC([O-])=O C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +GLYCYLGLYCINE InChI InChI=1S/C4H8N2O3/c5-1-3(7)6-2-4(8)9/h1-2,5H2,(H,6,7)(H,8,9)/p-1 C4H7N2O3 -1 Marvin 26.1 7 2026-09-22 +GLYCYLGLYCINE InChIKey YMAWOPBAYDPSLA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +GLYCYRRHETINATE SMILE CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O C30H45O4 -1 Marvin 26.1 7 2026-09-22 +GLYCYRRHETINATE InChI InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1 C30H45O4 -1 Marvin 26.1 7 2026-09-22 +GLYCYRRHETINATE InChIKey MPDGHEJMBKOTSU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +GLYCYRRHIZINATE SMILE CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C([O-])=O)O[C@@H]1O[C@@H]([C@@H](O)C(O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O C42H59O16 -3 Marvin 26.1 7 2026-09-22 +GLYCYRRHIZINATE InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/p-3/t19?,21?,22-,23-,24-,25-,26?,27+,28-,29-,30+,31?,34-,35+,38+,39-,40-,41+,42+/m0/s1 C42H59O16 -3 Marvin 26.1 7 2026-09-22 +GLYCYRRHIZINATE InChIKey LPLVUJXQOOQHMX-YXKRSGAASA-K Marvin 26.1 7 2026-09-22 +GLYOX SMILE [O-]C(=O)C=O C2HO3 -1 Marvin 26.1 7 2026-09-22 +GLYOX InChI InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)/p-1 C2HO3 -1 Marvin 26.1 7 2026-09-22 +GLYOX InChIKey HHLFWLYXYJOTON-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +GMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +GMP InChI InChI=1S/C10H13N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H4-,11,13,14,18,19,20,21)/q-1/p-2/t3-,5-,6-,9-/m1/s1 C10H11N5O8P -3 Marvin 26.1 7 2026-09-22 +GMP InChIKey HHZBESIFXBCXPQ-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +GMP-LYSINE-PHOSPHORAMIDATE SMILE COC(=O)[C@H](CCCCNP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])N=C(C)O C19H28N7O10P -2 Marvin 26.1 7 2026-09-22 +GMP-LYSINE-PHOSPHORAMIDATE InChI InChI=1S/C19H29N7O10P/c1-9(27)23-10(18(31)34-2)5-3-4-6-22-37(32,33)35-7-11-13(28)14(29)17(36-11)26-8-21-12-15(26)24-19(20)25-16(12)30/h8,10-11,13-14,17,28-29H,3-7H2,1-2H3,(H5-,20,22,23,24,25,27,30,32,33)/q-1/p-1/t10-,11+,13+,14+,17+/m0/s1 C19H28N7O10P -2 Marvin 26.1 7 2026-09-22 +GMP-LYSINE-PHOSPHORAMIDATE InChIKey PTTFXTWAXGELNC-YRGUDCOPSA-M Marvin 26.1 7 2026-09-22 +GPPOL SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](OC)[C@@H]4OC)[C@H]3O)[C@H]2OC)cc1 C53H93O16R2 0 Marvin 26.1 7 2026-09-22 +GSH-Glutathione-Binding-Proteins SMILE [*].[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC([O-])=O)C([O-])=O C10H16N3O6RS -1 Marvin 26.1 7 2026-09-22 +GST-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +GST-S-glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H20N4O7R2S2 0 Marvin 26.1 7 2026-09-22 +GTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +GTP InChI InChI=1S/C10H15N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H6-,11,13,14,18,19,20,21,22,23,24,25)/q-1/p-3/t3-,5-,6-,9-/m1/s1 C10H12N5O14P3 -4 Marvin 26.1 7 2026-09-22 +GTP InChIKey OCNHGAVOCNFTDB-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +GUANIDINO-ACETATE-P SMILE [O-]C(=O)CNC(=[NH2+])NP([O-])([O-])=O C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +GUANIDINO-ACETATE-P InChI InChI=1S/C3H8N3O5P/c4-3(5-1-2(7)8)6-12(9,10)11/h1H2,(H,7,8)(H5,4,5,6,9,10,11)/p-2 C3H6N3O5P -2 Marvin 26.1 7 2026-09-22 +GUANIDINO-ACETATE-P InChIKey UUZLOPBEONRDRY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +GUANIDINOETHYL-METHYL-PHOSPHATE SMILE COP([O-])(=O)OCCNC(N)=[NH2+] C4H12N3O4P 0 Marvin 26.1 7 2026-09-22 +GUANIDINOETHYL-METHYL-PHOSPHATE InChI InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7) C4H12N3O4P 0 Marvin 26.1 7 2026-09-22 +GUANIDINOETHYL-METHYL-PHOSPHATE InChIKey PTALSLHNZQRENZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +GUANIDOACETIC_ACID SMILE NC(=[NH2+])NCC([O-])=O C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +GUANIDOACETIC_ACID InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) C3H7N3O2 0 Marvin 26.1 7 2026-09-22 +GUANIDOACETIC_ACID InChIKey BPMFZUMJYQTVII-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +GUANINE SMILE [O-]C1=NC(=[NH2+])Nc2[nH]cnc12 C5H5N5O 0 Marvin 26.1 7 2026-09-22 +GUANINE InChI InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) C5H5N5O 0 Marvin 26.1 7 2026-09-22 +GUANINE InChIKey UYTPUPDQBNUYGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +GUANOSINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1NC(=[NH2+])N=C2[O-] C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +GUANOSINE InChI InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 C10H13N5O5 0 Marvin 26.1 7 2026-09-22 +GUANOSINE InChIKey NYHBQMYGNKIUIF-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +GUANOSINE-5DP-3DP SMILE O[C@@H]1[C@H](OP([O-])(=O)OP([O-])([O-])=O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +GUANOSINE-5DP-3DP InChI InChI=1S/C10H16N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H8-,11,13,14,17,18,19,20,21,22,23,24,25,26,27)/q-1/p-5/t3-,5-,6-,9-/m1/s1 C10H11N5O17P4 -6 Marvin 26.1 7 2026-09-22 +GUANOSINE-5DP-3DP InChIKey VVMGCFNIHLURRS-UUOKFMHZSA-I Marvin 26.1 7 2026-09-22 +GUANOSINE_DIPHOSPHATE_FUCOSE SMILE C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2[N-]C(=[NH2+])N=C3[O-])[C@@H](O)[C@H](O)[C@@H]1O C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GUANOSINE_DIPHOSPHATE_FUCOSE InChI InChI=1S/C16H24N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,7-11,14-15,22-26H,2H2,1H3,(H4-,17,19,20,27,28,29,30,31)/q-1/p-2/t4-,5+,7+,8+,9+,10+,11-,14+,15?/m0/s1 C16H22N5O15P2 -3 Marvin 26.1 7 2026-09-22 +GUANOSINE_DIPHOSPHATE_FUCOSE InChIKey JODIKEOQZLFXPK-QIXZNPMTSA-L Marvin 26.1 7 2026-09-22 +GUANOSINE_PENTAPHOSPHATE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +GUANOSINE_PENTAPHOSPHATE InChI InChI=1S/C10H17N5O20P5/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(31-9)1-30-37(22,23)33-39(26,27)35-40(28,29)34-38(24,25)32-36(19,20)21/h2-3,5-6,9,16-17H,1H2,(H8-,11,13,14,18,19,20,21,22,23,24,25,26,27,28,29)/q-1/p-6/t3-,5-,6-,9-/m1/s1 C10H11N5O20P5 -7 Marvin 26.1 7 2026-09-22 +GUANOSINE_PENTAPHOSPHATE InChIKey VIUGTJLVGSRAHP-UUOKFMHZSA-H Marvin 26.1 7 2026-09-22 +GUANOSINE_TETRAPHOSPHATE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C10H12N5O17P4 -5 Marvin 26.1 7 2026-09-22 +GUANOSINE_TETRAPHOSPHATE InChI 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AWUCVROLDVIAJX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Glycerolipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21OR 0 Marvin 26.1 7 2026-09-22 +Glycerolipid-crepenynate SMILE CCCCCC#CC\C=C/CCCCCCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +Glycerolipid-vernolate SMILE CCCCCC1OC1C\C=C/CCCCCCCC([*])=O C18H31O2R 0 Marvin 26.1 7 2026-09-22 +Glycerolipids SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Glycerophosphodiesters SMILE OC[C@@H](O)COP([O-])(=O)O[*] C3H7O6PR -1 Marvin 26.1 7 2026-09-22 +Glycerophosphoinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13PR2 -1 Marvin 26.1 7 2026-09-22 +Glyceryl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C(O)CO C17H30N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Glycine-Lipids SMILE [O-]C(=O)CNC(=O)C[C@@H](C[*])OC(=O)C[*] C8H10NO5R2 -1 Marvin 26.1 7 2026-09-22 +Glycoconjugates SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Glycogens SMILE 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C204H340O171R2 0 Marvin 26.1 7 2026-09-22 +Glycoprotein-Asn-oligosaccharides SMILE [*]NC(=O)C[C@H]([NH2+][*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Glycoprotein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Glycoprotein-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Glycoprotein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2R3 1 Marvin 26.1 7 2026-09-22 +Glycoproteins SMILE [*]NC(=O)CC([NH2+][*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Glycosaminoglycans SMILE CC(=O)NC1[C@H](C[*])O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](C(O)C(O[*])C1O)C([O-])=O C15H21NO14R2S -2 Marvin 26.1 7 2026-09-22 +Glycosphingolipids SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Glycosyl-IPCs SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O[*])[C@H](O)[C@H]1O)C([O-])=O)NC([*])=O C16H23NO17PR3 -2 Marvin 26.1 7 2026-09-22 +Glycosylated-Hydroxymethylcytosine-DNAs SMILE NC1=NC(=O)N(C=C1COC1OC(CO)C(O)C(O)C1O)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H23N3O17P2R2 -2 Marvin 26.1 7 2026-09-22 +Glycosylated-Sphingoids SMILE [NH3+][C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[*] C9H19NO7R 1 Marvin 26.1 7 2026-09-22 +Glycyl-AlmF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Glycyl-DhbF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Glycyl-glycyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Gramicidin-Pentapeptidyl-Acps SMILE CC(C)C[C@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H]([NH3+])Cc1ccccc1)C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H74N9O13PR2S 2 Marvin 26.1 7 2026-09-22 +Gramicidin-S-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Gro-P-Glc2-DAG SMILE OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C20H32O20PR2 -1 Marvin 26.1 7 2026-09-22 +Gro-P-Teichoic-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@H](COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO C71H117N11O51P3R -4 Marvin 26.1 7 2026-09-22 +Gro-P-n-Gro-P-Glc2-DAG SMILE O[C@H](CO[*])COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C26H43O30P3R3 -3 Marvin 26.1 7 2026-09-22 +Grx-GSH-dithiol SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)NC(CS)C(=O)N[*])C(=O)NCC([O-])=O)C([O-])=O C20H30N8O10R4S3 0 Marvin 26.1 7 2026-09-22 +Guaiacols SMILE COc1c(O)c([*])c([*])c([*])c1[*] C7H4O2R4 0 Marvin 26.1 7 2026-09-22 +Guaiacylglycerol-guaiacyl-ether SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Guaiacylglycerol-guaiacyl-ether InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Guaiacylglycerol-guaiacyl-ether InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Guanidino-2-methyl-but-2-enoyl-CyrB SMILE C\C(=C/CNC(N)=[NH2+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N6O9PR2S 1 Marvin 26.1 7 2026-09-22 +Guanidinoacetyl-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CNC(N)=[NH2+] C17H32N6O9PR2S 1 Marvin 26.1 7 2026-09-22 +Guanine10-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine15-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine1575-in-18StRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine2535-in-23S-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine26-Guanine27-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C20H22N10O18P3R2 -3 Marvin 26.1 7 2026-09-22 +Guanine26-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine34-in-tRNA-with-GUN-anticodon SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine34-in-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine37-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine37-in-tRNAPhe SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine46-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine6-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanine9-in-tRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Guanosine-2922-in-27S-pre-rRNA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +H-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[*])[C@@H](O)[C@H](O)[C@@H]1O C12H21O10R 0 Marvin 26.1 7 2026-09-22 +H-pylori-LPS SMILE CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@]2(C[C@@H](O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H]([C@H](O)CO[C@@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@@H](C)[C@@H](O)[C@@H](O[C@H]6O[C@H]([C@@H](CO)O[C@H]7O[C@H](CO[C@H]8O[C@H](CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O[C@H]%11O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]%12O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O[C@H]%13O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]%13O[C@H]%13O[C@H](CO)[C@@H](O[C@@H]%14O[C@H](CO)[C@H](O)[C@H](O)[C@H]%14O[C@H]%14O[C@H](CO)[C@@H](O[C@@H]%15O[C@H](CO)[C@H](O)[C@H](O[C@@H]%16O[C@H](CO)[C@@H](O[C@@H]%17O[C@H](CO)[C@H](O)[C@H](O)[C@H]%17O[C@@H]%17O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%17O)[C@H](O[C@@H]%17O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%17O)[C@H]%16N=C(C)[O-])[C@H]%15O)[C@H](O[C@@H]%15O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%15O)[C@H]%14N=C(C)[O-])[C@H](O[C@@H]%14O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]%14O)[C@H]%13N=C(C)[O-])[C@@H]%12O)[C@@H]%11O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@H]4N=C(C)[O-])[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@H]1OC[C@H]1O[C@H](OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H]1O C255H439N7O153P -7 Marvin 26.1 7 2026-09-22 +H-pylori-LPS InChI 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InChI=1S/C7H11N2O7P2/c1-5-3-2-4-8-6(5)9-7(10,17(11,12)13)18(14,15)16/h2-4H,1H3,(H,8,9)(H2,11,12,13)(H2,14,15,16)/q-1/p-2 C7H9N2O7P2 -3 Marvin 26.1 7 2026-09-22 +HERBICIDE-14A InChIKey SAYXABNZNCLKPF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +HEXACHLOROETHANE SMILE ClC(Cl)(Cl)C(Cl)(Cl)Cl C2Cl6 0 Marvin 26.1 7 2026-09-22 +HEXACHLOROETHANE InChI InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 C2Cl6 0 Marvin 26.1 7 2026-09-22 +HEXACHLOROETHANE InChIKey VHHHONWQHHHLTI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +HEXANAL SMILE CCCCCC=O C6H12O 0 Marvin 26.1 7 2026-09-22 +HEXANAL InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3 C6H12O 0 Marvin 26.1 7 2026-09-22 +HEXANAL InChIKey JARKCYVAAOWBJS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +HEXANOATE SMILE CCCCCC([O-])=O C6H11O2 -1 Marvin 26.1 7 2026-09-22 +HEXANOATE InChI InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1 C6H11O2 -1 Marvin 26.1 7 2026-09-22 +HEXANOATE InChIKey FUZZWVXGSFPDMH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +HEXANOL-CMPD SMILE CCCCCCO C6H14O 0 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InChI=1S/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1 C8H16N2O4S2 0 Marvin 26.1 7 2026-09-22 +HOMOCYSTINE InChIKey ZTVZLYBCZNMWCF-WDSKDSINSA-N Marvin 26.1 7 2026-09-22 +HOMOGENTISATE SMILE Oc1ccc(O)c(CC([O-])=O)c1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +HOMOGENTISATE InChI InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +HOMOGENTISATE InChIKey IGMNYECMUMZDDF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +HOMOMETHIONINE SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +HOMOMETHIONINE InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +HOMOMETHIONINE InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +HOMOSERINE-LACTONE SMILE [NH3+]C1CCOC1=O C4H8NO2 1 Marvin 26.1 7 2026-09-22 +HOMOSERINE-LACTONE InChI InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/p+1 C4H8NO2 1 Marvin 26.1 7 2026-09-22 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Marvin 26.1 7 2026-09-22 +HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE SMILE CCCCCCCCCC[C@H](C([O-])=O)C(O)(CC([O-])=O)C([O-])=O C16H25O7 -3 Marvin 26.1 7 2026-09-22 +HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE InChI InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/p-3/t12-,16-/m1/s1 C16H25O7 -3 Marvin 26.1 7 2026-09-22 +HYDROXYTRIDECANE-ETCETERA-TRICARBOXYLATE InChIKey DQIHPEKINXOMBM-MLGOLLRUSA-K Marvin 26.1 7 2026-09-22 +HYDRPHENYLAC-CPD SMILE Oc1ccc(CC=O)cc1 C8H8O2 0 Marvin 26.1 7 2026-09-22 +HYDRPHENYLAC-CPD InChI InChI=1S/C8H8O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,6,10H,5H2 C8H8O2 0 Marvin 26.1 7 2026-09-22 +HYDRPHENYLAC-CPD InChIKey IPRPPFIAVHPVJH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +HYGROMYCIN-B SMILE C[NH2+][C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@H]([NH3+])CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +HYGROMYCIN-B InChI InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/p+3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20?/m1/s1 C20H40N3O13 3 Marvin 26.1 7 2026-09-22 +HYGROMYCIN-B InChIKey GRRNUXAQVGOGFE-GNNWKVJVSA-Q Marvin 26.1 7 2026-09-22 +HYPOTAURINE SMILE [NH3+]CCS([O-])=O C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +HYPOTAURINE InChI InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) C2H7NO2S 0 Marvin 26.1 7 2026-09-22 +HYPOTAURINE InChIKey VVIUBCNYACGLLV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +HYPOTAUROCYAMINE SMILE NC(=[NH2+])NCCS([O-])=O C3H9N3O2S 0 Marvin 26.1 7 2026-09-22 +HYPOTAUROCYAMINE InChI InChI=1S/C3H9N3O2S/c4-3(5)6-1-2-9(7)8/h1-2H2,(H,7,8)(H4,4,5,6) C3H9N3O2S 0 Marvin 26.1 7 2026-09-22 +HYPOTAUROCYAMINE InChIKey KYRKWKDNGQIWHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +HYPOXANTHINE SMILE Oc1ncnc2[nH]cnc12 C5H4N4O 0 Marvin 26.1 7 2026-09-22 +HYPOXANTHINE InChI InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4O 0 Marvin 26.1 7 2026-09-22 +HYPOXANTHINE InChIKey FDGQSTZJBFJUBT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Halide-Anions SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Haloacetates SMILE OC(=O)C[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +HctD-ACP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HctE-Intermediate-1 SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C28H48Cl2N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +HctE-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HctE-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HctE-PCP2-Intermediate-2 SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C31H49Cl2N4O13PR2S2 0 Marvin 26.1 7 2026-09-22 +HctF-PCP1-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HctF-PCP1-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C36H57Cl2N4O16PR2S2 0 Marvin 26.1 7 2026-09-22 +HctF-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HctF-PCP2-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C39H58Cl2N5O16PR2S3 0 Marvin 26.1 7 2026-09-22 +Hederagenin-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Heme-b SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 2 Marvin 26.1 7 2026-09-22 +Heme-b InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 2 Marvin 26.1 7 2026-09-22 +Heme-b InChIKey QOCWOMMVULSIMA-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +Heme-d1 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +Heme-d1 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +Heme-d1 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 +Heme_I SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 2 Marvin 26.1 7 2026-09-22 +Heme_I InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; C49H58FeN4O6 2 Marvin 26.1 7 2026-09-22 +Heme_I InChIKey TUTIHKXOZORAEG-ONCSLILDSA-L Marvin 26.1 7 2026-09-22 +Heparan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55R3 -3 Marvin 26.1 7 2026-09-22 +Heparan-Glc-N-3-6-trisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C(O)=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO76R3S7 -7 Marvin 26.1 7 2026-09-22 +Heparan-GlcN-6-N-bisulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](COS([O-])(=O)=O)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C(O)=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C(O)=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO73R3S6 -7 Marvin 26.1 7 2026-09-22 +Heparan-NAc-Glc SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6R2 0 Marvin 26.1 7 2026-09-22 +Heparan-NAc-Glc-6S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C8H12NO9R2S -1 Marvin 26.1 7 2026-09-22 +Heparan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +Heparan-Sulfate SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O C24H34N2O27R2S2 -4 Marvin 26.1 7 2026-09-22 +Heparan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6R -1 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-3-N-disulfate SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H87NO67R3S4 -7 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-D-GlcNS SMILE OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H]([C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@H]9O[C@H]([C@@H](O[*])[C@H](O)[C@H]9O)C([O-])=O)[C@H](O)[C@H]8OS([O-])(=O)=O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OS([O-])(=O)=O)[C@H](O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4OS([O-])(=O)=O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H]1O C62H88NO64R3S3 -6 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-D-glucosaminides SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C6H13NO5R 1 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-D-glucuronate SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H17NO14R2S -2 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-GlcA2S SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[*])O[C@@H]2C([O-])=O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C12H16NO17R2S2 -3 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-GlcN6S SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C6H11NO8R2S 0 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-L-IdoA-2S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H]([C@@H](O[*])[C@H](O)[C@H]4OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@H]1C([O-])=O C68H98N4O61R3S2 -5 Marvin 26.1 7 2026-09-22 +Heparan-sulfate-L-iduronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55R3 -3 Marvin 26.1 7 2026-09-22 +Heparin-NAcGlc-3S SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@@H](O[*])[C@@H]1OS([O-])(=O)=O C8H12NO9R2S -1 Marvin 26.1 7 2026-09-22 +Heparin-sulfo-NGlc SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[*] C6H10NO8R2S -1 Marvin 26.1 7 2026-09-22 +Heparin-sulfo-NGlc-3S SMILE OC[C@H]1O[C@H](O[*])[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O[*] C6H9NO11R2S2 -2 Marvin 26.1 7 2026-09-22 +Heparosan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@H]4O)C([O-])=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[*] C28H40N2O23R2 -2 Marvin 26.1 7 2026-09-22 +Heparosan-D-glucuronate SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]1C([O-])=O C14H20NO12R2 -1 Marvin 26.1 7 2026-09-22 +Hepta-oxo-hexadecanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H42N3O16PR2S 0 Marvin 26.1 7 2026-09-22 +Heptadecanoyl-ACPs SMILE CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Heptitols SMILE OCC(O)C(O)C(O)C(O)C(O)CO C7H16O7 0 Marvin 26.1 7 2026-09-22 +Heptitols InChI InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2 C7H16O7 0 Marvin 26.1 7 2026-09-22 +Heptitols InChIKey OXQKEKGBFMQTML-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Hex-2-enoyl-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Hex-2-enoyl-TYPE-I-FAS-ACPs SMILE CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Hexanoyl-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Hexanoyl-TYPE-I-FAS-ACPs SMILE CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Hexaric-Acids SMILE OC(C(O)C(O)C([O-])=O)C(O)C([O-])=O C6H8O8 -2 Marvin 26.1 7 2026-09-22 +Hexaric-Acids InChI InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2 C6H8O8 -2 Marvin 26.1 7 2026-09-22 +Hexaric-Acids InChIKey DSLZVSRJTYRBFB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Hexitols SMILE OCC(O)C(O)C(O)C(O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +Hexitols InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 C6H14O6 0 Marvin 26.1 7 2026-09-22 +Hexitols InChIKey FBPFZTCFMRRESA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Hexosamines SMILE [NH3+]C1C(O)OC(CO)C(O)C1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +Hexosamines InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +Hexosamines InChIKey MSWZFWKMSRAUBD-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +Hexosaminides SMILE [NH3+]C1C(O)C(O)[C@@H](CO)OC1O[*] C6H13NO5R 1 Marvin 26.1 7 2026-09-22 +Hexose-1-Phosphate SMILE OCC1OC(OP([O-])([O-])=O)C(O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Hexose-1-Phosphate InChI InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Hexose-1-Phosphate InChIKey HXXFSFRBOHSIMQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Hexoses SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +Hexoses InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Hexoses InChIKey BJHIKXHVCXFQLS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Hexuronates SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Hexuronates InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Hexuronates InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Hexuronic-Acids SMILE OC(C=O)C(O)C(O)C(O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Hexuronic-Acids InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Hexuronic-Acids InChIKey IAJILQKETJEXLJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +High-Mannose-N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C26H41N4O17R4 1 Marvin 26.1 7 2026-09-22 +His-tRNA-2-O-MeAdenosine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +His-tRNA-2-O-MeAdenosines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c(N)[nH+]cnc12 C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +His-tRNA-Adenosine4 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +His-tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +Histone-Acetyl-Lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +Histone-Dimethyl-Lysine SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K27 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K27m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K27m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K27m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K36 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K36m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K36m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K36m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K4 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K4m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K4m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K4m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K79 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K79m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K79m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K79m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K9 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K9m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K9m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H3-K9m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H4-K20 SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H4-K20m1 SMILE C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H4-K20m2 SMILE C[NH+](C)CCCC[C@H]([NH2+][*])C([*])=O C8H18N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-H4-K20m3 SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Histone-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Histone-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Histone-Trimethyl-Lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +HmqF-Proteins SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Holo-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-AcmD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Arginyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-AsbD-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Base-off-His-on-Enzymes SMILE c1nc2n([C@@H]3O[C@H](C[Co-3]456([N+]7=C8[C@H]([C@@](C)(C7=C(C)C7=[N+]4[C@@]([C@H]4[C@H](CC(N)=O)[C@@](C)(CCC(NC[C@@H](C)OP(O[C@@H]9[C@H](O[C@H](n%10c%11cc(c(cc%11[nH+]c%10)C)C)[C@@H]9O)CO)(=O)[O-])=O)C([NH+]54)=C(C)C4=[N+]6C(C([C@@H]4CCC(=[OH+])N)(C)C)=C8)([C@]([C@@H]7CCC(=[OH+])N)(CC(N)=O)C)C)CC(=O)N)CCC(=O)N)[n+]4c[nH]cc4C[C@@H](C(=O)[*])[NH2+][*])[C@@H](O)[C@H]3O)cnc2c(N)[nH+]1 C78H113CoN21O18PR2 6 Marvin 26.1 7 2026-09-22 +Holo-Bmp1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-CmaA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-CmaD-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-DhbB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-EntB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Fatty-Acid-Synthase-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Hydroxymethylbilane-Synthase SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C23H24N3O9R2S -3 Marvin 26.1 7 2026-09-22 +Holo-Isoleucine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-LYS2-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-LmbN-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-LovF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-PltL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Pyruvoyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-RedO SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-SfmA-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-SfmB-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-SfmC-peptidyl-carrier-protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-SibE-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Tryptophyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-Valyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Holo-malonate-decarboxylases SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCS C29H46N8O21P3R2S -1 Marvin 26.1 7 2026-09-22 +Holothins SMILE [*]NC1=C2SSC=C2NC1=O C5H3N2ORS2 0 Marvin 26.1 7 2026-09-22 +Hpr-Histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +Hpr-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +HyCE-Ni-Fe-CO-CN2 SMILE *S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+].*[S][Ni+2] C3H3FeN2NiOR4S4 5 Marvin 26.1 7 2026-09-22 +Hyaluronan SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[*] C28H40N2O23R2 -2 Marvin 26.1 7 2026-09-22 +Hyaluronan-NAc-glucosaminide SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +Hyaluronan-glucuronate-terminal SMILE C[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[*])C([O-])=O C7H10O6R -1 Marvin 26.1 7 2026-09-22 +HycE-Fe-CO-CN2 SMILE *S.*S.*S.*[SH]~[Fe+2]([C]#N)([C]#N)[C]#[O+] C3H4FeN2OR4S4 3 Marvin 26.1 7 2026-09-22 +HycE-Ni-Fe-CO-CN2 SMILE *[S][Ni]1([S]*)[S](*)~[Fe]([C]#N)([C]#N)([C]#[O+])~[S]1* C3FeN2NiOR4S4 1 Marvin 26.1 7 2026-09-22 +Hydroxamates SMILE ONC([*])=O CH2NO2R 0 Marvin 26.1 7 2026-09-22 +Hydroxy-Butyrates SMILE CCC(O)C([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +Hydroxy-Butyrates InChI InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +Hydroxy-Butyrates InChIKey AFENDNXGAFYKQO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Hydroxy-phthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3R4S -3 Marvin 26.1 7 2026-09-22 +Hydroxyacyl-glutathiones SMILE [NH3+]C(CCC(=O)NC(CSC(=O)[*]O)C(=O)NCC([O-])=O)C([O-])=O C11H16N3O8RS -1 Marvin 26.1 7 2026-09-22 +Hydroxymalonyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)C([O-])=O C17H27N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +Hydroxymethylbilane-Synthase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Hydroxymethylbilane-Synthase-ES SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C33H33N4O13R2S -5 Marvin 26.1 7 2026-09-22 +Hydroxymethylbilane-Synthase-ES2 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C43H42N5O17R2S -7 Marvin 26.1 7 2026-09-22 +Hydroxymethylbilane-Synthase-ES3 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C53H51N6O21R2S -9 Marvin 26.1 7 2026-09-22 +Hydroxymethylbilane-Synthase-ES4 SMILE [O-]C(=O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc6[nH]c(CSC[C@H]([NH2+][*])C([*])=O)c(CC([O-])=O)c6CCC([O-])=O)c(CC([O-])=O)c5CCC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CC([O-])=O)c2CCC([O-])=O)c1CC([O-])=O C63H60N7O25R2S -11 Marvin 26.1 7 2026-09-22 +Hydroxyphenyl-bis-thiazolinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CSC(=N1)[C@H]1CSC(=N1)c1ccccc1O C27H36N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +Hydroxyphthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H47O2R4 -1 Marvin 26.1 7 2026-09-22 +Hydroxyphthioceranyl-CoA SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H79N7O17P3R4S -3 Marvin 26.1 7 2026-09-22 +HypCD-Dimer-Fe-CO SMILE *[SH]~[Fe+2](~[CH]#[O+])~[SH]* CH3FeOR2S2 3 Marvin 26.1 7 2026-09-22 +HypCD-Dimer-Fe-CO2 SMILE *[SH]~[Fe+2](~[SH]*)~[C](=O)=O CH2FeO2R2S2 2 Marvin 26.1 7 2026-09-22 +HypCDF-Fe-CO-CN2 SMILE *[SH]~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]* C3H5FeN2OR2S2 3 Marvin 26.1 7 2026-09-22 +HypE-Proteins SMILE [O-]C(=O)[C@H](CS)[NH2+][*] C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +HypE-S-carboxamide SMILE NC(=O)SC[C@H]([NH2+][*])C([O-])=O C4H7N2O3RS 0 Marvin 26.1 7 2026-09-22 +HypE-S-cyanate SMILE [O-]C(=O)[C@H](CSC#N)[NH2+][*] C4H5N2O2RS 0 Marvin 26.1 7 2026-09-22 +Hypoxanthine-37-In-tRNA-Alanines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=N[C-]2C1=NC=NC2=O C10H9N4O11P2R2 -3 Marvin 26.1 7 2026-09-22 +Hypoxanthine-In-Double-Stranded-RNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Hypoxanthine-In-tRNAs-34s SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31R 0 Marvin 26.1 7 2026-09-22 +IDOSE SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +IDOSE InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +IDOSE InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-22 +IDP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-22 +IDP InChI InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1 C10H11N4O11P2 -3 Marvin 26.1 7 2026-09-22 +IDP InChIKey JPXZQMKKFWMMGK-KQYNXXCUSA-K Marvin 26.1 7 2026-09-22 +III2-a-Fucosyllactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O27R 0 Marvin 26.1 7 2026-09-22 +ILE SMILE CC[C@H](C)[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +ILE InChI InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +ILE InChIKey AGPKZVBTJJNPAG-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +ILE-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +ILE2-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +IM-2-type-lactones SMILE OC[C@@H]1COC(=O)[C@H]1[C@H](O)C[*] C7H11O4R 0 Marvin 26.1 7 2026-09-22 +IMIDAZOLE-ACETOL-P SMILE [O-]P([O-])(=O)OCC(=O)Cc1cnc[nH]1 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +IMIDAZOLE-ACETOL-P InChI InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)/p-2 C6H7N2O5P -2 Marvin 26.1 7 2026-09-22 +IMIDAZOLE-ACETOL-P InChIKey YCFFMSOLUMRAMD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +IMIDAZOLE-LACTATE SMILE OC(Cc1cnc[nH]1)C([O-])=O C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +IMIDAZOLE-LACTATE InChI InChI=1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/p-1 C6H7N2O3 -1 Marvin 26.1 7 2026-09-22 +IMIDAZOLE-LACTATE InChIKey ACZFBYCNAVEFLC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +IMIDAZOLE-PROPIONATE SMILE 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InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H C15H10O2 0 Marvin 26.1 7 2026-09-22 +ISOFLAVONE InChIKey GOMNOOKGLZYEJT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ISOGLUTAMINE SMILE [NH3+][C@@H](CCC([O-])=O)C([O-])=N C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +ISOGLUTAMINE InChI InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/p-1/t3-/m0/s1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +ISOGLUTAMINE InChIKey AEFLONBTGZFSGQ-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 +ISOMETHYLEUGENOL SMILE COc1ccc(\C=C\C)cc1OC C11H14O2 0 Marvin 26.1 7 2026-09-22 +ISOMETHYLEUGENOL InChI InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+ C11H14O2 0 Marvin 26.1 7 2026-09-22 +ISOMETHYLEUGENOL InChIKey NNWHUJCUHAELCL-SNAWJCMRSA-N Marvin 26.1 7 2026-09-22 +ISONIAZIDE SMILE NNC(=O)c1ccncc1 C6H7N3O 0 Marvin 26.1 7 2026-09-22 +ISONIAZIDE InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10) C6H7N3O 0 Marvin 26.1 7 2026-09-22 +ISONIAZIDE InChIKey QRXWMOHMRWLFEY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ISONOCARDICIN-A SMILE [NH3+][C@@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +ISONOCARDICIN-A InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17-,19+/m0/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +ISONOCARDICIN-A InChIKey CTNZOGJNVIFEBA-ASIAWSIFSA-L Marvin 26.1 7 2026-09-22 +ISOORIENTIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)c(O)c1 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +ISOORIENTIN InChI InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O11 -2 Marvin 26.1 7 2026-09-22 +ISOORIENTIN InChIKey ODBRNZZJSYPIDI-VJXVFPJBSA-L Marvin 26.1 7 2026-09-22 +ISOPENICILLIN-N SMILE CC1(C)S[C@@H]2[C@H](N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +ISOPENICILLIN-N InChI InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-2/t6-,8+,9-,11+/m0/s1 C14H19N3O6S -2 Marvin 26.1 7 2026-09-22 +ISOPENICILLIN-N InChIKey MIFYHUACUWQUKT-GTQWGBSQSA-L Marvin 26.1 7 2026-09-22 +ISOPHENOXAZINE SMILE NC1=CC2=Nc3ccccc3OC2=CC1=O C12H8N2O2 0 Marvin 26.1 7 2026-09-22 +ISOPHENOXAZINE InChI InChI=1S/C12H8N2O2/c13-7-5-9-12(6-10(7)15)16-11-4-2-1-3-8(11)14-9/h1-6H,13H2 C12H8N2O2 0 Marvin 26.1 7 2026-09-22 +ISOPHENOXAZINE InChIKey RDJXPXHQENRCNG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ISOPROPYLAMINE SMILE CC(C)[NH3+] C3H10N 1 Marvin 26.1 7 2026-09-22 +ISOPROPYLAMINE InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-22 +ISOPROPYLAMINE InChIKey JJWLVOIRVHMVIS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +ISOQUINOLIN-12H-ONE SMILE Oc1nccc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +ISOQUINOLIN-12H-ONE InChI InChI=1S/C9H7NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +ISOQUINOLIN-12H-ONE InChIKey VDBNYAPERZTOOF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ISOQUINOLINE SMILE c1ccc2cnccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-22 +ISOQUINOLINE InChI InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-22 +ISOQUINOLINE InChIKey AWJUIBRHMBBTKR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ISOSCOPARIN SMILE COc1cc(ccc1O)C1=CC(=O)c2c([O-])c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([O-])cc2O1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +ISOSCOPARIN InChI InChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/p-2/t15-,18-,20+,21-,22+/m1/s1 C22H20O11 -2 Marvin 26.1 7 2026-09-22 +ISOSCOPARIN InChIKey KOMUHHCFAXYRPO-DGHBBABESA-L Marvin 26.1 7 2026-09-22 +ISOTHIOCYANATES SMILE [*][NH+]=C=S CHNRS 1 Marvin 26.1 7 2026-09-22 +ISOVALERATE SMILE CC(C)CC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +ISOVALERATE InChI InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +ISOVALERATE InChIKey GWYFCOCPABKNJV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +ISOVALERYL-COA SMILE CC(C)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ISOVALERYL-COA InChI InChI=1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t15-,19-,20-,21+,25-/m1/s1 C26H39N7O17P3S -5 Marvin 26.1 7 2026-09-22 +ISOVALERYL-COA InChIKey UYVZIWWBJMYRCD-ZMHDXICWSA-I Marvin 26.1 7 2026-09-22 +ISOVITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc2OC(=CC(=O)c2c1[O-])c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +ISOVITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/p-2/t14-,17-,19+,20-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +ISOVITEXIN InChIKey MYXNWGACZJSMBT-VJXVFPJBSA-L Marvin 26.1 7 2026-09-22 +ISOVITEXIN-2-O-B-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc3OC(=CC(=O)c3c2[O-])c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +ISOVITEXIN-2-O-B-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/p-2/t15-,16-,19-,20-,22+,23+,24-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +ISOVITEXIN-2-O-B-D-GLUCOSIDE InChIKey RQTTXGQDIROLTQ-FASGCTRLSA-L Marvin 26.1 7 2026-09-22 +ISOWILLARDIINE SMILE [NH3+][C@@H](CN1C([O-])=NC=CC1=O)C([O-])=O C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +ISOWILLARDIINE InChI InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)/p-1/t4-/m0/s1 C7H8N3O4 -1 Marvin 26.1 7 2026-09-22 +ISOWILLARDIINE InChIKey AZSWUZQIIMMKOZ-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +ITACONATE SMILE [O-]C(=O)CC(=C)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +ITACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2 C5H4O4 -2 Marvin 26.1 7 2026-09-22 +ITACONATE InChIKey LVHBHZANLOWSRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +ITACONIC-ANHYDRIDE SMILE C=C1CC(=O)OC1=O C5H4O3 0 Marvin 26.1 7 2026-09-22 +ITACONIC-ANHYDRIDE InChI InChI=1S/C5H4O3/c1-3-2-4(6)8-5(3)7/h1-2H2 C5H4O3 0 Marvin 26.1 7 2026-09-22 +ITACONIC-ANHYDRIDE InChIKey OFNISBHGPNMTMS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ITP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)ncnc12 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-22 +ITP InChI InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1 C10H11N4O14P3 -4 Marvin 26.1 7 2026-09-22 +ITP InChIKey HAEJPQIATWHALX-KQYNXXCUSA-J Marvin 26.1 7 2026-09-22 +Ibuprofen SMILE CC(C)Cc1ccc(cc1)C(C)C([O-])=O C13H17O2 -1 Marvin 26.1 7 2026-09-22 +Ibuprofen InChI InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/p-1 C13H17O2 -1 Marvin 26.1 7 2026-09-22 +Ibuprofen InChIKey HEFNNWSXXWATRW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Icos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Icosanoyl-MAS SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Icosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Idopyranose SMILE OC[C@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Idopyranose InChIKey WQZGKKKJIJFFOK-YIDFTEPTSA-N Marvin 26.1 7 2026-09-22 +Iduronate SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Iduronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Iduronate InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +Imidazolidines SMILE C1C[NH2+]CN1 C3H9N2 1 Marvin 26.1 7 2026-09-22 +Imidazolidines InChI InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1 C3H9N2 1 Marvin 26.1 7 2026-09-22 +Imidazolidines InChIKey WRYCSMQKUKOKBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +Imides SMILE [*]N(C([*])=O)C([*])=O C2NO2R3 0 Marvin 26.1 7 2026-09-22 +Imines SMILE [*][NH+]=C([*])[*] CHNR3 1 Marvin 26.1 7 2026-09-22 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Inactive-R-Phenyllactoyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-Phenyllactoyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-Phenyllactoyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Inactive-lactyl-Coa-dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-lactyl-Coa-dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-lactyl-Coa-dehydratases InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Initiation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +Inositol-Phosphates SMILE OC1C(O)C(O)C(OP([O-])([O-])=O)C(O)C1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Inositol-Phosphates InChI InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Inositol-Phosphates InChIKey INAPMGSXUVUWAF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Inositol-PhosphoManIno-PhosphoCera SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC([*])=O C22H37NO24P2R2 -2 Marvin 26.1 7 2026-09-22 +Inositol-Phosphoceramides SMILE O[C@H]([*])[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C10H17NO11PR2 -1 Marvin 26.1 7 2026-09-22 +Inositolphosphoryl-Ceramides SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)NC([*])=O C25H48NO11PR -1 Marvin 26.1 7 2026-09-22 +Inositols SMILE OC1C(O)C(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Inositols InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H C6H12O6 0 Marvin 26.1 7 2026-09-22 +Inositols InChIKey CDAISMWEOUEBRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Insulin-B-chains SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Insulysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Intermediate-1-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H38N5O13PR2S 0 Marvin 26.1 7 2026-09-22 +Intermediate-2-AntC SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H42N5O15PR2S 0 Marvin 26.1 7 2026-09-22 +Intermediate-3-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)C(=O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H43N5O16PR3S 0 Marvin 26.1 7 2026-09-22 +Intermediate-4-AntD SMILE C[C@@H](O)[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)O[C@@H](C)[C@H](O)[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H45N5O16PR3S 0 Marvin 26.1 7 2026-09-22 +Intermediate-SibD SMILE CC\C=C1\C[C@H](N(C1)C(=O)c1cc(O)c(C)c(O)c1N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N5O12PR2S 0 Marvin 26.1 7 2026-09-22 +Intracellular-Sulfur SMILE S H2S 0 Marvin 26.1 7 2026-09-22 +Intracellular-Sulfur InChI InChI=1S/H2S/h1H2 H2S 0 Marvin 26.1 7 2026-09-22 +Intracellular-Sulfur InChIKey RWSOTUBLDIXVET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Inulin SMILE OC[C@H]1O[C@@](CO[*])(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C48H81O41R 0 Marvin 26.1 7 2026-09-22 +Iodides SMILE I[*] IR 0 Marvin 26.1 7 2026-09-22 +Iron-Sulfur-Cluster-Scaffold-Proteins SMILE SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O.SC[C@H]([NH2+][*])C([*])=O C12H24N4O4R8S4 4 Marvin 26.1 7 2026-09-22 +Iso-Alpha-Bitter-Acids SMILE CC(C)=CCC1C(=O)C(C([*])=O)=C([O-])[C@@]1(O)C(=O)CC=C(C)C C17H20O5R -1 Marvin 26.1 7 2026-09-22 +Iso-dihydrocarvones SMILE CC1CCC(CC1=O)C(C)=C C10H16O 0 Marvin 26.1 7 2026-09-22 +Iso-dihydrocarvones InChI InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Iso-dihydrocarvones InChIKey AZOCECCLWFDTAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Iso-fatty-acids SMILE CC(C)[*]C(O)=O C4H8O2R 0 Marvin 26.1 7 2026-09-22 +Isocitrate SMILE OC(C(CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +Isocitrate InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H5O7 -3 Marvin 26.1 7 2026-09-22 +Isocitrate InChIKey ODBLHEXUDAPZAU-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +Isocyanides SMILE [*][N+]#[C-] CNR 0 Marvin 26.1 7 2026-09-22 +Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)C1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2R10 0 Marvin 26.1 7 2026-09-22 +Isoflavans SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1([*])c1c([*])c([*])c([*])c([*])c1[*] C15H2OR12 0 Marvin 26.1 7 2026-09-22 +Isoflavone-7-O-B-D-glucosides SMILE OC[C@H]1O[C@@H](Oc2c([*])c([*])c3C(=O)C(=C([*])Oc3c2[*])c2c([*])c([*])c([*])c([*])c2[*])[C@H](O)[C@@H](O)[C@@H]1O C21H11O8R9 0 Marvin 26.1 7 2026-09-22 +Isoflavones SMILE [*]C1=C(C(=O)c2c([*])c([*])c([*])c([*])c2O1)c1c([*])c([*])c([*])c([*])c1[*] C15O2R10 0 Marvin 26.1 7 2026-09-22 +Isoflavonoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C([*])C1c1cc([*])c([*])c([*])c1 C15H5OR9 0 Marvin 26.1 7 2026-09-22 +Isoglobo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Isoleucinyl-PCP-AprK SMILE CC[C@H](C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H38N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Isomaltose SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +Isomaltose InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +Isomaltose InChIKey DLRVVLDZNNYCBX-RTPHMHGBSA-N Marvin 26.1 7 2026-09-22 +Isoprenoid-GDGTs SMILE OC[C@@H]1CO[*]O[C@H](CO)CO[*]O1 C6H12O6R2 0 Marvin 26.1 7 2026-09-22 +Isoprenoid-Phosphates SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +Isoprenoid-diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2R -2 Marvin 26.1 7 2026-09-22 +Isoprenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2R -2 Marvin 26.1 7 2026-09-22 +Jadomycin-A SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O)cccc2C1=O C24H21NO6 0 Marvin 26.1 7 2026-09-22 +Jadomycin-A InChI InChI=1S/C24H21NO6/c1-4-11(3)19-24(30)31-23-13-8-10(2)9-15(27)16(13)18-20(25(19)23)22(29)17-12(21(18)28)6-5-7-14(17)26/h5-9,11,19,23,26-27H,4H2,1-3H3/t11-,19-,23?/m0/s1 C24H21NO6 0 Marvin 26.1 7 2026-09-22 +Jadomycin-A InChIKey AVMSKCRHMKXYOO-ZSISJILLSA-N Marvin 26.1 7 2026-09-22 +Jadomycin-B SMILE CC[C@H](C)[C@@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O C30H31NO9 0 Marvin 26.1 7 2026-09-22 +Jadomycin-B InChI InChI=1S/C30H31NO9/c1-5-13(3)24-30(37)40-29-16-9-12(2)10-17(32)21(16)23-25(31(24)29)28(36)22-15(27(23)35)7-6-8-19(22)39-20-11-18(33)26(34)14(4)38-20/h6-10,13-14,18,20,24,26,29,32-34H,5,11H2,1-4H3/t13-,14-,18+,20-,24-,26-,29?/m0/s1 C30H31NO9 0 Marvin 26.1 7 2026-09-22 +Jadomycin-B InChIKey BSBSCJRAEMDCHC-LVOPHWFOSA-N Marvin 26.1 7 2026-09-22 +Jasmonates SMILE [O-]C(=O)CC1CCC(=O)C1C\C=C/C[*] C11H14O3R -1 Marvin 26.1 7 2026-09-22 +Jasmonic-Acids SMILE CC\C=C/CC1C(CC([O-])=O)CCC1=O C12H17O3 -1 Marvin 26.1 7 2026-09-22 +Jasmonic-Acids InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3- C12H17O3 -1 Marvin 26.1 7 2026-09-22 +Jasmonic-Acids InChIKey ZNJFBWYDHIGLCU-ARJAWSKDSA-M Marvin 26.1 7 2026-09-22 +Jasmonoyl-ACCs SMILE CC\C=C/CC1C(CC([O-])=NC2(CC2)C([O-])=O)CCC1=O C16H21NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-ACCs InChI InChI=1S/C16H23NO4/c1-2-3-4-5-12-11(6-7-13(12)18)10-14(19)17-16(8-9-16)15(20)21/h3-4,11-12H,2,5-10H2,1H3,(H,17,19)(H,20,21)/p-2/b4-3- C16H21NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-ACCs InChIKey TVRBFBSVUYCAKT-ARJAWSKDSA-L Marvin 26.1 7 2026-09-22 +Jasmonoyl-Alanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C)C([O-])=O)CCC1=O C15H21NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Alanines InChI InChI=1S/C15H23NO4/c1-3-4-5-6-12-11(7-8-13(12)17)9-14(18)16-10(2)15(19)20/h4-5,10-12H,3,6-9H2,1-2H3,(H,16,18)(H,19,20)/p-2/b5-4-/t10-,11?,12?/m0/s1 C15H21NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Alanines InChIKey GQOBLZKNJFFBSM-TUUNCMNISA-L Marvin 26.1 7 2026-09-22 +Jasmonoyl-Amino-Acid-Conjugates SMILE CC\C=C/CC1C(CC(=O)N[C@@H]([*])C([O-])=O)CCC1=O C14H19NO4R -1 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Glutamines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CCC([O-])=N)C([O-])=O)CCC1=O C17H23N2O5 -3 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Glutamines InChI InChI=1S/C17H26N2O5/c1-2-3-4-5-12-11(6-8-14(12)20)10-16(22)19-13(17(23)24)7-9-15(18)21/h3-4,11-13H,2,5-10H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/p-3/b4-3-/t11?,12?,13-/m0/s1 C17H23N2O5 -3 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Glutamines InChIKey NQOXCBDTLUTPNO-OTFPUDJKSA-K Marvin 26.1 7 2026-09-22 +Jasmonoyl-Isoleucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H]([C@@H](C)CC)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Isoleucines InChI InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b7-6-/t12-,13?,14?,17-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Isoleucines InChIKey IBZYPBGPOGJMBF-PHZNYZCBSA-L Marvin 26.1 7 2026-09-22 +Jasmonoyl-Leucines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](CC(C)C)C([O-])=O)CCC1=O C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Leucines InChI InChI=1S/C18H29NO4/c1-4-5-6-7-14-13(8-9-16(14)20)11-17(21)19-15(18(22)23)10-12(2)3/h5-6,12-15H,4,7-11H2,1-3H3,(H,19,21)(H,22,23)/p-2/b6-5-/t13?,14?,15-/m0/s1 C18H27NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Leucines InChIKey BDUIIOHQSYPXRT-GJKCTVFGSA-L Marvin 26.1 7 2026-09-22 +Jasmonoyl-Phenylalanines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](Cc2ccccc2)C([O-])=O)CCC1=O C21H25NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Phenylalanines InChI InChI=1S/C21H27NO4/c1-2-3-5-10-17-16(11-12-19(17)23)14-20(24)22-18(21(25)26)13-15-8-6-4-7-9-15/h3-9,16-18H,2,10-14H2,1H3,(H,22,24)(H,25,26)/p-2/b5-3-/t16?,17?,18-/m0/s1 C21H25NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Phenylalanines InChIKey BYYWRCJZFSTRMQ-YYYBFOMSSA-L Marvin 26.1 7 2026-09-22 +Jasmonoyl-Valines SMILE CC\C=C/CC1C(CC([O-])=N[C@@H](C(C)C)C([O-])=O)CCC1=O C17H25NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Valines InChI InChI=1S/C17H27NO4/c1-4-5-6-7-13-12(8-9-14(13)19)10-15(20)18-16(11(2)3)17(21)22/h5-6,11-13,16H,4,7-10H2,1-3H3,(H,18,20)(H,21,22)/p-2/b6-5-/t12?,13?,16-/m0/s1 C17H25NO4 -2 Marvin 26.1 7 2026-09-22 +Jasmonoyl-Valines InChIKey LZPFFKBGBPBJAW-KHXRIMTESA-L Marvin 26.1 7 2026-09-22 +K+ SMILE [K+] K 1 Marvin 26.1 7 2026-09-22 +K+ InChI InChI=1S/K/q+1 K 1 Marvin 26.1 7 2026-09-22 +K+ InChIKey NPYPAHLBTDXSSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +K-BUTYRYL-COA SMILE CCC(=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +K-BUTYRYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +K-BUTYRYL-COA InChIKey ULJYRTGJFFJSEO-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +K-HEXANOYL-COA SMILE CCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +K-HEXANOYL-COA InChI InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t16-,20-,21-,22+,26-/m1/s1 C27H39N7O18P3S -5 Marvin 26.1 7 2026-09-22 +K-HEXANOYL-COA InChIKey NFOYYXQAVVYWKV-HDRQGHTBSA-I Marvin 26.1 7 2026-09-22 +KCL SMILE [Cl-].[K+] ClK 0 Marvin 26.1 7 2026-09-22 +KCL InChI InChI=1S/ClH.K/h1H;/q;+1/p-1 ClK 0 Marvin 26.1 7 2026-09-22 +KCL InChIKey WCUXLLCKKVVCTQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +KDO SMILE OC[C@@H](O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H13O8 -1 Marvin 26.1 7 2026-09-22 +KDO InChI InChI=1S/C8H14O8/c9-2-4(11)6-5(12)3(10)1-8(15,16-6)7(13)14/h3-6,9-12,15H,1-2H2,(H,13,14)/p-1/t3-,4-,5-,6-,8-/m1/s1 C8H13O8 -1 Marvin 26.1 7 2026-09-22 +KDO InChIKey NNLZBVFSCVTSLA-HXUQBWEZSA-M Marvin 26.1 7 2026-09-22 +KDO-8P SMILE O[C@H](COP([O-])([O-])=O)[C@H]1O[C@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C8H12O11P -3 Marvin 26.1 7 2026-09-22 +KDO-8P InChI InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1 C8H12O11P -3 Marvin 26.1 7 2026-09-22 +KDO-8P InChIKey IZZNRKJLBIYBJN-HXUQBWEZSA-K Marvin 26.1 7 2026-09-22 +KDO-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +KDO-LIPID-IVA InChI InChI=1S/C76H142N2O30P2/c1-5-9-13-17-21-25-29-33-37-41-53(80)45-61(86)77-65-71(104-63(88)47-55(82)43-39-35-31-27-23-19-15-11-7-3)68(91)59(102-74(65)108-110(97,98)99)51-100-73-66(78-62(87)46-54(81)42-38-34-30-26-22-18-14-10-6-2)72(105-64(89)48-56(83)44-40-36-32-28-24-20-16-12-8-4)70(107-109(94,95)96)60(103-73)52-101-76(75(92)93)49-57(84)67(90)69(106-76)58(85)50-79/h53-60,65-74,79-85,90-91H,5-52H2,1-4H3,(H,77,86)(H,78,87)(H,92,93)(H2,94,95,96)(H2,97,98,99)/p-7/t53-,54-,55-,56-,57-,58-,59-,60-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,76-/m1/s1 C76H135N2O30P2 -7 Marvin 26.1 7 2026-09-22 +KDO-LIPID-IVA InChIKey GPNCBCJEDRRCDW-ACUQGRCXSA-G Marvin 26.1 7 2026-09-22 +KDO2-LAUROYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LAUROYL-LIPID-IVA InChI InChI=1S/C96H176N2O38P2/c1-6-11-16-21-26-31-36-41-46-51-66(101)56-76(107)97-81-89(130-79(110)57-67(102)52-47-42-37-32-27-22-17-12-7-2)85(114)74(128-92(81)136-138(122,123)124)64-125-91-82(98-77(108)59-69(54-49-44-39-34-29-24-19-14-9-4)127-78(109)55-50-45-40-35-30-25-20-15-10-5)90(131-80(111)58-68(103)53-48-43-38-33-28-23-18-13-8-3)88(135-137(119,120)121)75(129-91)65-126-95(93(115)116)61-73(84(113)87(133-95)72(106)63-100)132-96(94(117)118)60-70(104)83(112)86(134-96)71(105)62-99/h66-75,81-92,99-106,112-114H,6-65H2,1-5H3,(H,97,107)(H,98,108)(H,115,116)(H,117,118)(H2,119,120,121)(H2,122,123,124)/p-8/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,95-,96-/m1/s1 C96H168N2O38P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LAUROYL-LIPID-IVA InChIKey JVUUYJGQIVCMIU-ZODGSCPMSA-F Marvin 26.1 7 2026-09-22 +KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-A InChI InChI=1S/C110H202N2O39P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-92(123)142-82(66-60-54-48-42-35-29-23-17-11-5)72-94(125)146-104-96(112-90(121)71-81(65-59-53-47-41-34-28-22-16-10-4)141-91(122)67-61-55-49-43-36-30-24-18-12-6)105(144-88(102(104)150-152(133,134)135)78-140-109(107(129)130)74-86(98(127)101(148-109)85(119)76-114)147-110(108(131)132)73-83(117)97(126)100(149-110)84(118)75-113)139-77-87-99(128)103(145-93(124)70-80(116)64-58-52-46-40-33-27-21-15-9-3)95(106(143-87)151-153(136,137)138)111-89(120)69-79(115)63-57-51-45-39-32-26-20-14-8-2/h79-88,95-106,113-119,126-128H,7-78H2,1-6H3,(H,111,120)(H,112,121)(H,129,130)(H,131,132)(H2,133,134,135)(H2,136,137,138)/p-8/t79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,109-,110-/m1/s1 C110H194N2O39P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-A InChIKey DIXUKJUHGLIZGU-OIPVZEHTSA-F Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA InChI InChI=1S/C84H154N2O37P2/c1-5-9-13-17-21-25-29-33-37-41-55(89)45-65(96)85-69-77(117-67(98)47-57(91)43-39-35-31-27-23-19-15-11-7-3)73(102)63(115-80(69)123-125(110,111)112)53-113-79-70(86-66(97)46-56(90)42-38-34-30-26-22-18-14-10-6-2)78(118-68(99)48-58(92)44-40-36-32-28-24-20-16-12-8-4)76(122-124(107,108)109)64(116-79)54-114-83(81(103)104)50-62(72(101)75(120-83)61(95)52-88)119-84(82(105)106)49-59(93)71(100)74(121-84)60(94)51-87/h55-64,69-80,87-95,100-102H,5-54H2,1-4H3,(H,85,96)(H,86,97)(H,103,104)(H,105,106)(H2,107,108,109)(H2,110,111,112)/p-8/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,83-,84-/m1/s1 C84H146N2O37P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA InChIKey XAOLJGCZESYRFT-VHSKNIDJSA-F Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA-COLD SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA-COLD InChI InChI=1S/C114H208N2O39P2/c1-7-13-19-25-31-37-39-40-42-48-54-59-65-71-95(126)145-85(69-63-57-51-45-35-29-23-17-11-5)75-94(125)116-100-108(150-98(129)76-86(70-64-58-52-46-36-30-24-18-12-6)146-96(127)72-66-60-53-47-41-38-32-26-20-14-8-2)106(154-156(137,138)139)92(82-144-113(111(133)134)78-90(102(131)105(152-113)89(123)80-118)151-114(112(135)136)77-87(121)101(130)104(153-114)88(122)79-117)148-109(100)143-81-91-103(132)107(149-97(128)74-84(120)68-62-56-50-44-34-28-22-16-10-4)99(110(147-91)155-157(140,141)142)115-93(124)73-83(119)67-61-55-49-43-33-27-21-15-9-3/h37,39,83-92,99-110,117-123,130-132H,7-36,38,40-82H2,1-6H3,(H,115,124)(H,116,125)(H,133,134)(H,135,136)(H2,137,138,139)(H2,140,141,142)/p-8/b39-37-/t83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,113-,114-/m1/s1 C114H200N2O39P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-LIPID-IVA-COLD InChIKey YMYMIWUIGJUAIZ-LSPGFKFTSA-F Marvin 26.1 7 2026-09-22 +KDO2-PALMITOLEOYL-LIPID-IVA SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-PALMITOLEOYL-LIPID-IVA InChI InChI=1S/C100H182N2O38P2/c1-6-11-16-21-26-31-32-33-34-39-44-49-54-59-82(113)131-73(58-53-48-43-38-30-25-20-15-10-5)63-81(112)102-86-94(135-84(115)62-72(107)57-52-47-42-37-29-24-19-14-9-4)92(139-141(123,124)125)79(69-130-99(97(119)120)65-77(88(117)91(137-99)76(110)67-104)136-100(98(121)122)64-74(108)87(116)90(138-100)75(109)66-103)133-95(86)129-68-78-89(118)93(134-83(114)61-71(106)56-51-46-41-36-28-23-18-13-8-3)85(96(132-78)140-142(126,127)128)101-80(111)60-70(105)55-50-45-40-35-27-22-17-12-7-2/h31-32,70-79,85-96,103-110,116-118H,6-30,33-69H2,1-5H3,(H,101,111)(H,102,112)(H,119,120)(H,121,122)(H2,123,124,125)(H2,126,127,128)/p-8/b32-31-/t70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-/m1/s1 C100H174N2O38P2 -8 Marvin 26.1 7 2026-09-22 +KDO2-PALMITOLEOYL-LIPID-IVA InChIKey GUGOELZTMNFFOJ-MHGVWHNGSA-F Marvin 26.1 7 2026-09-22 +KERATAN SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H46N2O21R2 0 Marvin 26.1 7 2026-09-22 +KERATAN-6-SULFATE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@H](COS([O-])(=O)=O)[C@H](O)[C@H](O[*])[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](COS([O-])(=O)=O)O[C@H]1O[*] C28H42N2O33R2S4 -4 Marvin 26.1 7 2026-09-22 +KETOPYRUVATE SMILE [O-]C(=O)C(=O)C=O C3HO4 -1 Marvin 26.1 7 2026-09-22 +KETOPYRUVATE InChI InChI=1S/C3H2O4/c4-1-2(5)3(6)7/h1H,(H,6,7)/p-1 C3HO4 -1 Marvin 26.1 7 2026-09-22 +KETOPYRUVATE InChIKey JSCNFEFJALUGBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +KIEVITONE-CPD SMILE CC(C)=CCc1c(O)cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O C20H20O6 0 Marvin 26.1 7 2026-09-22 +KIEVITONE-CPD InChI InChI=1S/C20H20O6/c1-10(2)3-5-13-16(23)8-17(24)18-19(25)14(9-26-20(13)18)12-6-4-11(21)7-15(12)22/h3-4,6-8,14,21-24H,5,9H2,1-2H3 C20H20O6 0 Marvin 26.1 7 2026-09-22 +KIEVITONE-CPD InChIKey MERHMOCEIBOOMA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +KOJIC-ACID SMILE OCC1=CC(=O)C(O)=CO1 C6H6O4 0 Marvin 26.1 7 2026-09-22 +KOJIC-ACID InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 C6H6O4 0 Marvin 26.1 7 2026-09-22 +KOJIC-ACID InChIKey BEJNERDRQOWKJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +KYNURENATE SMILE [O-]C(=O)C1=CC(=O)c2ccccc2N1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +KYNURENATE InChI InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/p-1 C10H6NO3 -1 Marvin 26.1 7 2026-09-22 +KYNURENATE InChIKey HCZHHEIFKROPDY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Kanamycin-3-phosphates SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H35N3O13PR2 1 Marvin 26.1 7 2026-09-22 +Kanamycins SMILE [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[*])[C@@H](O)[C@H](O)[C@H]2[*])[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O C18H36N3O10R2 3 Marvin 26.1 7 2026-09-22 +Kdo-2-4-Kdo-2-6-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C44H64N2O37P2R4 -6 Marvin 26.1 7 2026-09-22 +Kdo-2-4-Kdo-2-6-acyl-Lipid-IVA SMILE OC[C@@H](O)[C@H]1O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]3O)[C@H](NC(=O)C[C@@H](C[*])OC([*])=O)[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2OP([O-])([O-])=O)(O[C@H]([C@H](O)CO)[C@@H]1O)C([O-])=O)C([O-])=O C45H63N2O38P2R5 -6 Marvin 26.1 7 2026-09-22 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1O[*] C8H13NO6R2 0 Marvin 26.1 7 2026-09-22 +Keratan-sulfate-NAcGlcN6S SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C8H12NO9R2S -1 Marvin 26.1 7 2026-09-22 +Ket0-D-Psicose SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +Ket0-D-Psicose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Ket0-D-Psicose InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-22 +Ketoximes SMILE O[NH+]=C([*])[*] CH2NOR2 1 Marvin 26.1 7 2026-09-22 +L-1-GLYCERO-PHOSPHORYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO C8H20NO6P 0 Marvin 26.1 7 2026-09-22 +L-1-GLYCERO-PHOSPHORYLCHOLINE InChI InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 C8H20NO6P 0 Marvin 26.1 7 2026-09-22 +L-1-GLYCERO-PHOSPHORYLCHOLINE InChIKey SUHOQUVVVLNYQR-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@H](O)CO C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChI InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m1/s1 C5H14NO6P 0 Marvin 26.1 7 2026-09-22 +L-1-GLYCEROPHOSPHORYLETHANOL-AMINE InChIKey JZNWSCPGTDBMEW-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +L-1-LECITHIN SMILE CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H88NO8P 0 Marvin 26.1 7 2026-09-22 +L-1-LECITHIN InChI InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1 C44H88NO8P 0 Marvin 26.1 7 2026-09-22 +L-1-LECITHIN InChIKey NRJAVPSFFCBXDT-HUESYALOSA-N Marvin 26.1 7 2026-09-22 +L-1-LYSOPHOSPHATIDATE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])([O-])=O C21H39O7P -2 Marvin 26.1 7 2026-09-22 +L-1-LYSOPHOSPHATIDATE InChI InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h9-10,20,22H,2-8,11-19H2,1H3,(H2,24,25,26)/p-2/b10-9-/t20-/m1/s1 C21H39O7P -2 Marvin 26.1 7 2026-09-22 +L-1-LYSOPHOSPHATIDATE InChIKey WRGQSWVCFNIUNZ-GDCKJWNLSA-L Marvin 26.1 7 2026-09-22 +L-1-PHOSPHATIDYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C7H12NO8PR2 0 Marvin 26.1 7 2026-09-22 +L-1-PHOSPHATIDYL-GLYCEROL SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +L-1-PHOSPHATIDYL-GLYCEROL-P SMILE O[C@@H](COP([O-])([O-])=O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H11O13P2R2 -3 Marvin 26.1 7 2026-09-22 +L-1-PHOSPHATIDYL-SERINE SMILE [NH3+][C@@H](COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)C([O-])=O C8H11NO10PR2 -1 Marvin 26.1 7 2026-09-22 +L-1-PHOSPHATIDYL-THREONINE SMILE C[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]([NH3+])C([O-])=O C9H13NO10PR2 -1 Marvin 26.1 7 2026-09-22 +L-1-phosphatidyl-inositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13PR2 -1 Marvin 26.1 7 2026-09-22 +L-2-AMINO-ACID SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +L-2-AMINO-HEXANO-6-LACTAM SMILE [NH3+][C@H]1CCCCN=C1[O-] C6H12N2O 0 Marvin 26.1 7 2026-09-22 +L-2-AMINO-HEXANO-6-LACTAM InChI InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1 C6H12N2O 0 Marvin 26.1 7 2026-09-22 +L-2-AMINO-HEXANO-6-LACTAM InChIKey BOWUOGIPSRVRSJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +L-2-AMINOHEXANOATE SMILE CCCC[C@H]([NH3+])C([O-])=O C6H13NO2 0 Marvin 26.1 7 2026-09-22 +L-2-AMINOHEXANOATE InChI InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2 0 Marvin 26.1 7 2026-09-22 +L-2-AMINOHEXANOATE InChIKey LRQKBLKVPFOOQJ-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +L-2-AMINOPENTANOIC-ACID SMILE CCC[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +L-2-AMINOPENTANOIC-ACID InChI InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +L-2-AMINOPENTANOIC-ACID InChIKey SNDPXSYFESPGGJ-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +L-2-HYDROXYPHYTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)[C@H](O)C([O-])=O C20H39O3 -1 Marvin 26.1 7 2026-09-22 +L-2-HYDROXYPHYTANATE InChI InChI=1S/C20H40O3/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(21)20(22)23/h15-19,21H,6-14H2,1-5H3,(H,22,23)/p-1/t16?,17?,18?,19-/m0/s1 C20H39O3 -1 Marvin 26.1 7 2026-09-22 +L-2-HYDROXYPHYTANATE InChIKey CGKMKXBKVBXUGK-LFVBFMBRSA-M Marvin 26.1 7 2026-09-22 +L-2-hydroxyacids SMILE O[C@@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +L-23-DIAMINOPROPANOATE SMILE N[C@@H](C[NH3+])C([O-])=O C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +L-23-DIAMINOPROPANOATE InChI InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 C3H8N2O2 0 Marvin 26.1 7 2026-09-22 +L-23-DIAMINOPROPANOATE InChIKey PECYZEOJVXMISF-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +L-3-HYDROXYACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +L-3-Oxoalanyl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +L-3-Oxoalanyl-Serine-PCP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)C=O C17H29N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE SMILE [NH3+][C@@H](C[C@@H](O)C=O)C([O-])=O C5H9NO4 0 Marvin 26.1 7 2026-09-22 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChI InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1 C5H9NO4 0 Marvin 26.1 7 2026-09-22 +L-4-HYDROXYGLUTAMATE_SEMIALDEHYDE InChIKey XCXUZPXOFFRGGP-DMTCNVIQSA-N Marvin 26.1 7 2026-09-22 +L-5-3-indolylmethylene-hydantoin SMILE [O-]C1=[NH+][C@@H](Cc2c[nH]c3ccccc23)C([O-])=N1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-22 +L-5-3-indolylmethylene-hydantoin InChI InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/p-1/t10-/m0/s1 C12H10N3O2 -1 Marvin 26.1 7 2026-09-22 +L-5-3-indolylmethylene-hydantoin InChIKey RUUREKIGAKIKIL-JTQLQIEISA-M Marvin 26.1 7 2026-09-22 +L-5-METHYLHYDANTOIN SMILE C[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +L-5-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-2-3(7)6-4(8)5-2/h2H,1H3,(H2,5,6,7,8)/p-1/t2-/m0/s1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +L-5-METHYLHYDANTOIN InChIKey VMAQYKGITHDWKL-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +L-5-Monosubstituted-Hydantoins SMILE [*][C@@H]1NC(=O)NC1=O C3H3N2O2R 0 Marvin 26.1 7 2026-09-22 +L-ALA-D-GLU-MESOA2PM SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +L-ALA-D-GLU-MESOA2PM InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +L-ALA-D-GLU-MESOA2PM InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU InChI InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-2/t4-,5+/m0/s1 C8H12N2O5 -2 Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU InChIKey VYZAGTDAHUIRQA-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU-DAP SMILE C[C@H]([NH3+])C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU-DAP InChI InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/p-3/t7-,8+,9-,10+/m0/s1 C15H23N4O8 -3 Marvin 26.1 7 2026-09-22 +L-ALA-GAMMA-D-GLU-DAP InChIKey FMNCPUGORYYCEM-QCLAVDOMSA-K Marvin 26.1 7 2026-09-22 +L-ALLO-THREONINE SMILE C[C@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +L-ALLO-THREONINE InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +L-ALLO-THREONINE InChIKey AYFVYJQAPQTCCC-HRFVKAFMSA-N Marvin 26.1 7 2026-09-22 +L-ALPHA-ALANINE SMILE C[C@H]([NH3+])C([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +L-ALPHA-ALANINE InChI InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 C3H7NO2 0 Marvin 26.1 7 2026-09-22 +L-ALPHA-ALANINE InChIKey QNAYBMKLOCPYGJ-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE SMILE [NH3+][C@@H](CCCC(=O)C([O-])=O)C([O-])=O C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChI InChI=1S/C7H11NO5/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4H,1-3,8H2,(H,10,11)(H,12,13)/p-1/t4-/m0/s1 C7H10NO5 -1 Marvin 26.1 7 2026-09-22 +L-ALPHA-AMINO-EPSILON-KETO-PIMELATE InChIKey UKCSFKLWNHUBDY-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +L-ARA4N-MODIFIED-KDO2-LIPID-A SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)[C@@H](CO[C@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-22 +L-ARA4N-MODIFIED-KDO2-LIPID-A InChI InChI=1S/C115H211N3O42P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-94(129)150-83(66-60-54-48-42-35-29-23-17-11-5)72-96(131)154-108-98(118-92(127)71-82(65-59-53-47-41-34-28-22-16-10-4)149-93(128)67-61-55-49-43-36-30-24-18-12-6)109(147-78-89-102(135)107(153-95(130)70-81(122)64-58-52-46-40-33-27-21-15-9-3)97(110(151-89)159-161(141,142)143)117-91(126)69-80(121)63-57-51-45-39-32-26-20-14-8-2)152-90(106(108)158-162(144,145)160-111-103(136)99(132)84(116)77-146-111)79-148-114(112(137)138)74-88(101(134)105(156-114)87(125)76-120)155-115(113(139)140)73-85(123)100(133)104(157-115)86(124)75-119/h80-90,97-111,119-125,132-136H,7-79,116H2,1-6H3,(H,117,126)(H,118,127)(H,137,138)(H,139,140)(H,144,145)(H2,141,142,143)/p-6/t80-,81-,82-,83-,84+,85-,86-,87-,88-,89-,90-,97-,98-,99+,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,114+,115-/m1/s1 C115H205N3O42P2 -6 Marvin 26.1 7 2026-09-22 +L-ARA4N-MODIFIED-KDO2-LIPID-A InChIKey LXMYMRJTVHRJDS-ONGUXPFGSA-H Marvin 26.1 7 2026-09-22 +L-ARABINO-1-5-LACTONE SMILE O[C@H]1COC(=O)[C@H](O)[C@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +L-ARABINO-1-5-LACTONE InChI InChI=1S/C5H8O5/c6-2-1-10-5(9)4(8)3(2)7/h2-4,6-8H,1H2/t2-,3-,4+/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +L-ARABINO-1-5-LACTONE InChIKey XXBSUZSONOQQGK-YVZJFKFKSA-N Marvin 26.1 7 2026-09-22 +L-ARABINOSE SMILE OC[C@H](O)[C@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-ARABINOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-ARABINOSE InChIKey PYMYPHUHKUWMLA-VAYJURFESA-N Marvin 26.1 7 2026-09-22 +L-ARABITOL SMILE OC[C@H](O)C(O)[C@@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +L-ARABITOL InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 C5H12O5 0 Marvin 26.1 7 2026-09-22 +L-ARABITOL InChIKey HEBKCHPVOIAQTA-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +L-ARGININE-P SMILE [NH3+][C@@H](CCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +L-ARGININE-P InChI InChI=1S/C6H15N4O5P/c7-4(5(11)12)2-1-3-9-6(8)10-16(13,14)15/h4H,1-3,7H2,(H,11,12)(H5,8,9,10,13,14,15)/p-1/t4-/m0/s1 C6H14N4O5P -1 Marvin 26.1 7 2026-09-22 +L-ARGININE-P InChIKey CCTIOCVIZPCTGO-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +L-ARGININO-SUCCINATE SMILE [NH3+][C@@H](CCCNC(=[NH2+])NC(CC([O-])=O)C([O-])=O)C([O-])=O C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +L-ARGININO-SUCCINATE InChI InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/p-1/t5-,6?/m0/s1 C10H17N4O6 -1 Marvin 26.1 7 2026-09-22 +L-ARGININO-SUCCINATE InChIKey KDZOASGQNOPSCU-ZBHICJROSA-M Marvin 26.1 7 2026-09-22 +L-ASCORBATE-6-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)C1OC(=O)C(O)=C1[O-] C6H6O9P -3 Marvin 26.1 7 2026-09-22 +L-ASCORBATE-6-PHOSPHATE InChI InChI=1S/C6H9O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2,5,7-9H,1H2,(H2,11,12,13)/p-3/t2-,5?/m0/s1 C6H6O9P -3 Marvin 26.1 7 2026-09-22 +L-ASCORBATE-6-PHOSPHATE InChIKey KIENGQUGHPTFGC-SZSCBOSDSA-K Marvin 26.1 7 2026-09-22 +L-ASPARTATE SMILE [NH3+][C@@H](CC([O-])=O)C([O-])=O C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +L-ASPARTATE InChI InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1 C4H6NO4 -1 Marvin 26.1 7 2026-09-22 +L-ASPARTATE InChIKey CKLJMWTZIZZHCS-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +L-ASPARTATE-SEMIALDEHYDE SMILE [NH3+][C@@H](CC=O)C([O-])=O C4H7NO3 0 Marvin 26.1 7 2026-09-22 +L-ASPARTATE-SEMIALDEHYDE InChI InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 C4H7NO3 0 Marvin 26.1 7 2026-09-22 +L-ASPARTATE-SEMIALDEHYDE InChIKey HOSWPDPVFBCLSY-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +L-AZASERINE SMILE [NH3+][C@@H](COC(=O)C=[N+]=N)C([O-])=O C5H8N3O4 1 Marvin 26.1 7 2026-09-22 +L-AZASERINE InChI InChI=1S/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3,7H,2,6H2/p+1/t3-/m0/s1 C5H8N3O4 1 Marvin 26.1 7 2026-09-22 +L-AZASERINE InChIKey LMTILILZEHPNAP-VKHMYHEASA-O Marvin 26.1 7 2026-09-22 +L-Alanyl-AmbB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-Alanyl-PhsB SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-Alanyl-SulM SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-Aldoses SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +L-Amino-Acids SMILE [NH3+][C@@H]([*])C([O-])=O C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +L-Aminoacyl-L-Amino-Acids SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +L-Arabinans SMILE O[C@@H]1[C@@H](O)[C@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](O[*])[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)O[C@H]1C[*] C20H32O16R2 0 Marvin 26.1 7 2026-09-22 +L-BETA-ASPARTYL-P SMILE [NH3+][C@@H](CC(=O)OP([O-])([O-])=O)C([O-])=O C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +L-BETA-ASPARTYL-P InChI InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-2/t2-/m0/s1 C4H6NO7P -2 Marvin 26.1 7 2026-09-22 +L-BETA-ASPARTYL-P InChIKey IXZNKTPIYKDIGG-REOHCLBHSA-L Marvin 26.1 7 2026-09-22 +L-CANALINE SMILE NOCC[C@H]([NH3+])C([O-])=O C4H10N2O3 0 Marvin 26.1 7 2026-09-22 +L-CANALINE InChI InChI=1S/C4H10N2O3/c5-3(4(7)8)1-2-9-6/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 C4H10N2O3 0 Marvin 26.1 7 2026-09-22 +L-CANALINE InChIKey FQPGMQABJNQLLF-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +L-CARNITINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)C[N+](C)(C)C C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +L-CARNITINYL-COA InChI InChI=1S/C28H49N8O18P3S/c1-28(2,23(41)26(42)31-7-6-18(38)30-8-9-58-19(39)10-16(37)11-36(3,4)5)13-51-57(48,49)54-56(46,47)50-12-17-22(53-55(43,44)45)21(40)27(52-17)35-15-34-20-24(29)32-14-33-25(20)35/h14-17,21-23,27,37,40-41H,6-13H2,1-5H3,(H7-,29,30,31,32,33,38,42,43,44,45,46,47,48,49)/p-4/t16-,17-,21-,22-,23+,27-/m1/s1 C28H45N8O18P3S -4 Marvin 26.1 7 2026-09-22 +L-CARNITINYL-COA InChIKey BBRISSLDTUHWKG-PVMHLSDZSA-J Marvin 26.1 7 2026-09-22 +L-CITRULLINE SMILE [NH3+][C@@H](CCCNC([O-])=[NH2+])C([O-])=O C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +L-CITRULLINE InChI InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 C6H13N3O3 0 Marvin 26.1 7 2026-09-22 +L-CITRULLINE InChIKey RHGKLRLOHDJJDR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +L-CYSTATHIONINE SMILE [NH3+][C@@H](CCSC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +L-CYSTATHIONINE InChI InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4S 0 Marvin 26.1 7 2026-09-22 +L-CYSTATHIONINE InChIKey ILRYLPWNYFXEMH-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +L-CYSTEATE SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O C3H6NO5S -1 Marvin 26.1 7 2026-09-22 +L-CYSTEATE InChI InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S -1 Marvin 26.1 7 2026-09-22 +L-CYSTEATE InChIKey XVOYSCVBGLVSOL-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +L-CYSTEINE_SULFINATE SMILE NC(C[S-](=O)=[OH+])C([O-])=O C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +L-CYSTEINE_SULFINATE InChI InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2,7H,1,4H2,(H,5,6)/p-1 C3H6NO4S -1 Marvin 26.1 7 2026-09-22 +L-CYSTEINE_SULFINATE InChIKey XGBFAAAIHIWOPF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +L-CYSTINE SMILE [NH3+][C@@H](CSSC[C@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +L-CYSTINE InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +L-CYSTINE InChIKey LEVWYRKDKASIDU-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +L-Colitose SMILE C[C@H](O)[C@@H](O)C[C@H](O)C=O C6H12O4 0 Marvin 26.1 7 2026-09-22 +L-Colitose InChI InChI=1S/C6H12O4/c1-4(8)6(10)2-5(9)3-7/h3-6,8-10H,2H2,1H3/t4-,5-,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 2026-09-22 +L-Colitose InChIKey GNTQICZXQYZQNE-ZLUOBGJFSA-N Marvin 26.1 7 2026-09-22 +L-Cysteine-Desulfurase-S-sulfinato-Cys SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3R2S2 0 Marvin 26.1 7 2026-09-22 +L-Cysteine-Desulfurase-persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +L-Cysteine-Desulfurases SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +L-DEHYDRO-ASCORBATE SMILE OCC(O)C1OC(=O)C(=O)C1=O C6H6O6 0 Marvin 26.1 7 2026-09-22 +L-DEHYDRO-ASCORBATE InChI InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2 C6H6O6 0 Marvin 26.1 7 2026-09-22 +L-DEHYDRO-ASCORBATE InChIKey SBJKKFFYIZUCET-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +L-DELTA1-PYRROLINE_5-CARBOXYLATE SMILE [O-]C(=O)[C@@H]1CCC=N1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +L-DELTA1-PYRROLINE_5-CARBOXYLATE InChI InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/p-1/t4-/m0/s1 C5H6NO2 -1 Marvin 26.1 7 2026-09-22 +L-DELTA1-PYRROLINE_5-CARBOXYLATE InChIKey DWAKNKKXGALPNW-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +L-DI-GMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1cnc2c1[N-]C(=[NH2+])N=C2[O-])n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +L-DI-GMP InChI InChI=1S/C20H24N10O15P2/c21-19-25-13-7(15(34)27-19)23-3-29(13)17-10(32)9(31)5(43-17)1-42-47(39,40)45-12-6(2-41-46(36,37)38)44-18(11(12)33)30-4-24-8-14(30)26-20(22)28-16(8)35/h3-6,9-12,17-18,31-33H,1-2H2,(H7-2,21,22,25,26,27,28,34,35,36,37,38,39,40)/q-2/p-3/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1 C20H21N10O15P2 -5 Marvin 26.1 7 2026-09-22 +L-DI-GMP InChIKey UFYBOBYWPRSUKW-MHARETSRSA-K Marvin 26.1 7 2026-09-22 +L-DIHYDROXY-PHENYLALANINE SMILE [NH3+][C@@H](Cc1ccc(O)c(O)c1)C([O-])=O C9H11NO4 0 Marvin 26.1 7 2026-09-22 +L-DIHYDROXY-PHENYLALANINE InChI InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 C9H11NO4 0 Marvin 26.1 7 2026-09-22 +L-DIHYDROXY-PHENYLALANINE InChIKey WTDRDQBEARUVNC-LURJTMIESA-N Marvin 26.1 7 2026-09-22 +L-DOPACHROME SMILE [O-]C(=O)[C@@H]1CC2=CC(=O)C(=O)C=C2N1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +L-DOPACHROME InChI InChI=1S/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h2-3,6,10H,1H2,(H,13,14)/p-1/t6-/m0/s1 C9H6NO4 -1 Marvin 26.1 7 2026-09-22 +L-DOPACHROME InChIKey VJNCICVKUHKIIV-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +L-Digitoxopyranose SMILE C[C@@H]1OC(O)C[C@@H](O)[C@H]1O C6H12O4 0 Marvin 26.1 7 2026-09-22 +L-Digitoxopyranose InChI InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5?,6-/m0/s1 C6H12O4 0 Marvin 26.1 7 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OCC1(O)OC[C@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Fructopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Fructopyranose InChIKey LKDRXBCSQODPBY-NSHGFSBMSA-N Marvin 26.1 7 2026-09-22 +L-Fructose SMILE OC[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Fructose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Fructose InChIKey BJHIKXHVCXFQLS-FUTKDDECSA-N Marvin 26.1 7 2026-09-22 +L-Fucopyranoses SMILE C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-Fucopyranoses InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-Fucopyranoses InChIKey SHZGCJCMOBCMKK-DHVFOXMCSA-N Marvin 26.1 7 2026-09-22 +L-GALACTOSE SMILE OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 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[NH3+][C@@H](CCC=O)C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 +L-GLUTAMATE_GAMMA-SEMIALDEHYDE InChI InChI=1S/C5H9NO3/c6-4(5(8)9)2-1-3-7/h3-4H,1-2,6H2,(H,8,9)/t4-/m0/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 +L-GLUTAMATE_GAMMA-SEMIALDEHYDE InChIKey KABXUUFDPUOJMW-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE SMILE OC[C@H](O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2/t3-/m1/s1 C3H6O3 0 Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE InChIKey MNQZXJOMYWMBOU-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE-3-PHOSPHATE SMILE O[C@@H](COP([O-])([O-])=O)C=O C3H5O6P -2 Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE-3-PHOSPHATE InChI InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/t3-/m1/s1 C3H5O6P -2 Marvin 26.1 7 2026-09-22 +L-GLYCERALDEHYDE-3-PHOSPHATE InChIKey LXJXRIRHZLFYRP-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +L-GULONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Galactose InChIKey GZCGUPFRVQAUEE-DPYQTVNSSA-N Marvin 26.1 7 2026-09-22 +L-Glutaminyl-Peptides SMILE NC(=O)CC[C@H]([NH3+])C([*])=O C5H10N2O2R 1 Marvin 26.1 7 2026-09-22 +L-Glutamyl-BtrI-Acyl-Carrier-Prtoeins SMILE [NH3+][C@@H](CCC(=O)S[*])C([O-])=O C5H8NO3RS 0 Marvin 26.1 7 2026-09-22 +L-Glutamyl-Peptides SMILE [NH3+][C@@H](CCC([O-])=O)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +L-Guluronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-Guluronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5-/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-Guluronate InChIKey IAJILQKETJEXLJ-SQOUGZDYSA-M Marvin 26.1 7 2026-09-22 +L-HISTIDINOL-P SMILE [NH3+][C@H](COP([O-])([O-])=O)Cc1cnc[nH]1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-22 +L-HISTIDINOL-P InChI InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/p-1/t5-/m0/s1 C6H11N3O4P -1 Marvin 26.1 7 2026-09-22 +L-HISTIDINOL-P InChIKey CWNDERHTHMWBSI-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +L-HOMOCYSTEATE SMILE [NH3+]C(CCS([O-])(=O)=O)C([O-])=O C4H8NO5S -1 Marvin 26.1 7 2026-09-22 +L-HOMOCYSTEATE InChI InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/p-1 C4H8NO5S -1 Marvin 26.1 7 2026-09-22 +L-HOMOCYSTEATE InChIKey VBOQYPQEPHKASR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +L-HYOSCYAMINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@H](CO)c1ccccc1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +L-HYOSCYAMINE InChI InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1 C17H24NO3 1 Marvin 26.1 7 2026-09-22 +L-HYOSCYAMINE InChIKey RKUNBYITZUJHSG-FXUDXRNXSA-O Marvin 26.1 7 2026-09-22 +L-IDONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H11O7 -1 Marvin 26.1 7 2026-09-22 +L-IDONATE InChI InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H11O7 -1 Marvin 26.1 7 2026-09-22 +L-IDONATE InChIKey RGHNJXZEOKUKBD-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +L-Iduronate SMILE O[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-Iduronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3+,4-,5+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-Iduronate InChIKey IAJILQKETJEXLJ-SKNVOMKLSA-M Marvin 26.1 7 2026-09-22 +L-KYNURENINE SMILE Nc1ccccc1C(=O)CC([NH3+])C([O-])=O C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +L-KYNURENINE InChI InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) C10H12N2O3 0 Marvin 26.1 7 2026-09-22 +L-KYNURENINE InChIKey YGPSJZOEDVAXAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +L-LACTATE SMILE C[C@H](O)C([O-])=O C3H5O3 -1 Marvin 26.1 7 2026-09-22 +L-LACTATE InChI 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InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Psicose InChIKey BJHIKXHVCXFQLS-ZXEDONINSA-N Marvin 26.1 7 2026-09-22 +L-RHAMNOFURANOSE SMILE C[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-RHAMNOFURANOSE InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4+,5-,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-RHAMNOFURANOSE InChIKey AFNUZVCFKQUDBJ-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-22 +L-RHAMNONATE SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C6H11O6 -1 Marvin 26.1 7 2026-09-22 +L-RHAMNONATE InChI InChI=1S/C6H12O6/c1-2(7)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H3,(H,11,12)/p-1/t2-,3-,4+,5+/m0/s1 C6H11O6 -1 Marvin 26.1 7 2026-09-22 +L-RHAMNONATE InChIKey NBFWIISVIFCMDK-QMKXCQHVSA-M Marvin 26.1 7 2026-09-22 +L-RHAMNONO-14-LACTONE SMILE C[C@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O C6H10O5 0 Marvin 26.1 7 2026-09-22 +L-RHAMNONO-14-LACTONE InChI InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3/t2-,3-,4+,5-/m0/s1 C6H10O5 0 Marvin 26.1 7 2026-09-22 +L-RHAMNONO-14-LACTONE InChIKey VASLEPDZAKCNJX-KLVWXMOXSA-N Marvin 26.1 7 2026-09-22 +L-RIBULOSE SMILE OC[C@H](O)[C@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-RIBULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-RIBULOSE InChIKey ZAQJHHRNXZUBTE-UCORVYFPSA-N Marvin 26.1 7 2026-09-22 +L-RIBULOSE-5-P SMILE OCC(=O)[C@@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +L-RIBULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +L-RIBULOSE-5-P InChIKey FNZLKVNUWIIPSJ-CRCLSJGQSA-L Marvin 26.1 7 2026-09-22 +L-Rhamnose-rhamnogalacturonan SMILE C[C@@H]1O[C@@H](O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +L-Ribofuranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribofuranose InChIKey HMFHBZSHGGEWLO-OWMBCFKOSA-N Marvin 26.1 7 2026-09-22 +L-Ribopyranose SMILE O[C@H]1COC(O)[C@@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribopyranose InChIKey SRBFZHDQGSBBOR-OWMBCFKOSA-N Marvin 26.1 7 2026-09-22 +L-Ribose SMILE OC[C@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribose InChIKey PYMYPHUHKUWMLA-MROZADKFSA-N Marvin 26.1 7 2026-09-22 +L-Ribulofuranose SMILE OCC1(O)OC[C@H](O)[C@@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4-,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Ribulofuranose InChIKey LQXVFWRQNMEDEE-QRHDOFTISA-N Marvin 26.1 7 2026-09-22 +L-SELENOCYSTEINE SMILE [NH3+][C@@H](C[SeH])C([O-])=O C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +L-SELENOCYSTEINE InChI InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2Se 0 Marvin 26.1 7 2026-09-22 +L-SELENOCYSTEINE InChIKey ZKZBPNGNEQAJSX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +L-SEP-tRNACys SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4R -4 Marvin 26.1 7 2026-09-22 +L-SORBOSONE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C=O C6H10O6 0 Marvin 26.1 7 2026-09-22 +L-SORBOSONE InChI InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1 C6H10O6 0 Marvin 26.1 7 2026-09-22 +L-SORBOSONE InChIKey DCNMIDLYWOTSGK-KVQBGUIXSA-N Marvin 26.1 7 2026-09-22 +L-Seryl-ClbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +L-TAGATOSE-6-PHOSPHATE SMILE OC[C@]1(O)O[C@@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +L-TAGATOSE-6-PHOSPHATE InChI InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6-/m0/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +L-TAGATOSE-6-PHOSPHATE InChIKey BGWGXPAPYGQALX-KCDKBNATSA-L Marvin 26.1 7 2026-09-22 +L-THREO-3-METHYL-ASPARTATE SMILE C[C@@H]([C@H]([NH3+])C([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +L-THREO-3-METHYL-ASPARTATE InChI InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3-/m0/s1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +L-THREO-3-METHYL-ASPARTATE InChIKey LXRUAYBIUSUULX-HRFVKAFMSA-M Marvin 26.1 7 2026-09-22 +L-THREONATE SMILE OC[C@H](O)[C@@H](O)C([O-])=O C4H7O5 -1 Marvin 26.1 7 2026-09-22 +L-THREONATE InChI InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)/p-1/t2-,3+/m0/s1 C4H7O5 -1 Marvin 26.1 7 2026-09-22 +L-THREONATE InChIKey JPIJQSOTBSSVTP-STHAYSLISA-M Marvin 26.1 7 2026-09-22 +L-THREONINE-O-3-PHOSPHATE SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH3+])C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +L-THREONINE-O-3-PHOSPHATE InChI InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3+/m1/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +L-THREONINE-O-3-PHOSPHATE InChIKey USRGIUJOYOXOQJ-GBXIJSLDSA-L Marvin 26.1 7 2026-09-22 +L-THYROXINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C([O-])=O C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +L-THYROXINE InChI InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 C15H11I4NO4 0 Marvin 26.1 7 2026-09-22 +L-THYROXINE InChIKey XUIIKFGFIJCVMT-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C10H14NO3 1 Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER InChI InChI=1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/p+1/t9-/m0/s1 C10H14NO3 1 Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER InChIKey MWZPENIJLUWBSY-VIFPVBQESA-O Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER-4-SULFATE SMILE COC(=O)[C@@H]([NH3+])Cc1ccc(OS([O-])(=O)=O)cc1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER-4-SULFATE InChI InChI=1S/C10H13NO6S/c1-16-10(12)9(11)6-7-2-4-8(5-3-7)17-18(13,14)15/h2-5,9H,6,11H2,1H3,(H,13,14,15)/t9-/m0/s1 C10H13NO6S 0 Marvin 26.1 7 2026-09-22 +L-TYROSINE-METHYL-ESTER-4-SULFATE InChIKey VBDFIILFQPTRLI-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +L-Tagatose SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Tagatose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-Tagatose InChIKey BJHIKXHVCXFQLS-LFRDXLMFSA-N Marvin 26.1 7 2026-09-22 +L-Threonyl-Threonyl-Carrier-Proteins SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +L-Val-Valyl-Carrier-Proteins SMILE CC(C)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H36N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-XYLONATE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C([O-])=O C5H9O6 -1 Marvin 26.1 7 2026-09-22 +L-XYLONATE InChI InChI=1S/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/p-1/t2-,3+,4-/m0/s1 C5H9O6 -1 Marvin 26.1 7 2026-09-22 +L-XYLONATE InChIKey QXKAIJAYHKCRRA-NUNKFHFFSA-M Marvin 26.1 7 2026-09-22 +L-XYLONO-14-LACTONE SMILE OC[C@@H]1OC(=O)[C@@H](O)[C@@H]1O C5H8O5 0 Marvin 26.1 7 2026-09-22 +L-XYLONO-14-LACTONE InChI InChI=1S/C5H8O5/c6-1-2-3(7)4(8)5(9)10-2/h2-4,6-8H,1H2/t2-,3+,4-/m0/s1 C5H8O5 0 Marvin 26.1 7 2026-09-22 +L-XYLONO-14-LACTONE InChIKey CUOKHACJLGPRHD-NUNKFHFFSA-N Marvin 26.1 7 2026-09-22 +L-XYLOSE SMILE OC[C@H](O)[C@@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-XYLOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-XYLOSE InChIKey PYMYPHUHKUWMLA-WISUUJSJSA-N Marvin 26.1 7 2026-09-22 +L-XYLULOSE SMILE OC[C@H](O)[C@@H](O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-XYLULOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5+/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-XYLULOSE InChIKey ZAQJHHRNXZUBTE-WVZVXSGGSA-N Marvin 26.1 7 2026-09-22 +L-XYLULOSE-5-P SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +L-XYLULOSE-5-P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +L-XYLULOSE-5-P InChIKey FNZLKVNUWIIPSJ-WHFBIAKZSA-L Marvin 26.1 7 2026-09-22 +L-Xylulofuranose SMILE OCC1(O)OC[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Xylulofuranose InChI InChI=1S/C5H10O5/c6-2-5(9)4(8)3(7)1-10-5/h3-4,6-9H,1-2H2/t3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-Xylulofuranose InChIKey LQXVFWRQNMEDEE-PYHARJCCSA-N Marvin 26.1 7 2026-09-22 +L-alanyl-AMB-L-alanyl-AmbE SMILE CO\C=C\[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N6O12PR2S 1 Marvin 26.1 7 2026-09-22 +L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-alanyl-L-glutamyl-AmbE SMILE C[C@H](NC(=O)[C@@H]([NH3+])CCC([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N5O12PR2S 0 Marvin 26.1 7 2026-09-22 +L-alanyl-L-glutamyl-L-alanyl-AmbE SMILE C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H43N6O13PR2S 0 Marvin 26.1 7 2026-09-22 +L-alanyl-SfmA SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-alanyl-alanyl-carrier-protein SMILE C[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H32N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +L-allofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allofuranose InChIKey AVVWPBAENSWJCB-QRXFDPRISA-N Marvin 26.1 7 2026-09-22 +L-allopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allopyranose InChIKey WQZGKKKJIJFFOK-HOWGCPQDSA-N Marvin 26.1 7 2026-09-22 +L-allose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-allose InChIKey GZCGUPFRVQAUEE-MOJAZDJTSA-N Marvin 26.1 7 2026-09-22 +L-altrofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altrofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altrofuranose InChIKey AVVWPBAENSWJCB-DHVFOXMCSA-N Marvin 26.1 7 2026-09-22 +L-altropyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altropyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altropyranose InChIKey WQZGKKKJIJFFOK-VSOAQEOCSA-N Marvin 26.1 7 2026-09-22 +L-altrose SMILE OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altrose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-altrose InChIKey GZCGUPFRVQAUEE-AZGQCCRYSA-N Marvin 26.1 7 2026-09-22 +L-arabinofuranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-arabinofuranose InChI InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-arabinofuranose InChIKey HMFHBZSHGGEWLO-HWQSCIPKSA-N Marvin 26.1 7 2026-09-22 +L-arabinopyranose SMILE O[C@H]1COC(O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-arabinopyranose InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +L-arabinopyranose InChIKey SRBFZHDQGSBBOR-HWQSCIPKSA-N Marvin 26.1 7 2026-09-22 +L-arginyl-3-sulfino-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])=O)C([*])=O C9H19N5O4RS 1 Marvin 26.1 7 2026-09-22 +L-arginyl-3-sulfo-L-alaninyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CS([O-])(=O)=O)C([*])=O C9H19N5O5RS 1 Marvin 26.1 7 2026-09-22 +L-arginyl-L-Glutamyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H21N5O4R 1 Marvin 26.1 7 2026-09-22 +L-arginyl-L-aspartyl-Peptides SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H19N5O4R 1 Marvin 26.1 7 2026-09-22 +L-arginyl-arginyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+] C20H40N7O9PR2S 2 Marvin 26.1 7 2026-09-22 +L-aspartyl-tRNAAsn SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C32H39N12O24P3R -3 Marvin 26.1 7 2026-09-22 +L-cysteinyl-HlmE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +L-cysteinyl-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CS C17H32N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +L-fucofuranose SMILE C[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-fucofuranose InChI InChI=1S/C6H12O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-10H,1H3/t2-,3-,4-,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-fucofuranose InChIKey AFNUZVCFKQUDBJ-VSOAQEOCSA-N Marvin 26.1 7 2026-09-22 +L-fucose-protein-serine SMILE C[C@@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H](O)[C@@H]1O C9H16NO6R2 1 Marvin 26.1 7 2026-09-22 +L-fucoses SMILE C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-fucoses InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4+,5+,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-fucoses InChIKey PNNNRSAQSRJVSB-KCDKBNATSA-N Marvin 26.1 7 2026-09-22 +L-galactofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-galactofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-galactofuranose InChIKey AVVWPBAENSWJCB-VSOAQEOCSA-N Marvin 26.1 7 2026-09-22 +L-glucofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucofuranose InChIKey AVVWPBAENSWJCB-HOWGCPQDSA-N Marvin 26.1 7 2026-09-22 +L-glucopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucopyranose InChIKey WQZGKKKJIJFFOK-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-22 +L-glucose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-glucose InChIKey GZCGUPFRVQAUEE-VANKVMQKSA-N Marvin 26.1 7 2026-09-22 +L-glutamyl-AmbE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +L-glutamyl-glutamyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCC([O-])=O C19H33N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +L-glutamyl-tRNAGln SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C33H41N12O24P3R -3 Marvin 26.1 7 2026-09-22 +L-gulofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-gulofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-gulofuranose InChIKey AVVWPBAENSWJCB-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-22 +L-gulopyranose SMILE OC[C@@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-gulopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-gulopyranose InChIKey WQZGKKKJIJFFOK-QRXFDPRISA-N Marvin 26.1 7 2026-09-22 +L-idofuranose SMILE OC[C@H](O)[C@H]1OC(O)[C@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3+,4+,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idofuranose InChIKey AVVWPBAENSWJCB-CGDLOXFJSA-N Marvin 26.1 7 2026-09-22 +L-idopyranose SMILE OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idopyranose InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idopyranose InChIKey WQZGKKKJIJFFOK-ZNVMLXAYSA-N Marvin 26.1 7 2026-09-22 +L-idopyranuronate SMILE OC1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-idopyranuronate InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3+,4+,6?/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +L-idopyranuronate InChIKey AEMOLEFTQBMNLQ-HNFCZKTMSA-M Marvin 26.1 7 2026-09-22 +L-idose SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5+,6+/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-idose InChIKey GZCGUPFRVQAUEE-UNTFVMJOSA-N Marvin 26.1 7 2026-09-22 +L-leucyl-L-amino-acid-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +L-leucyl-L-arginyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C([*])=O C12H26N5O2R 2 Marvin 26.1 7 2026-09-22 +L-leucyl-L-lysyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C12H26N3O2R 2 Marvin 26.1 7 2026-09-22 +L-leucyl-protein SMILE CC(C)C[C@H]([NH3+])C([*])=O C6H13NOR 1 Marvin 26.1 7 2026-09-22 +L-mannofuranose SMILE OC[C@H](O)[C@@H]1OC(O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-mannofuranose InChI InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-mannofuranose InChIKey AVVWPBAENSWJCB-ZZWDRFIYSA-N Marvin 26.1 7 2026-09-22 +L-mannose SMILE OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-mannose InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-mannose InChIKey GZCGUPFRVQAUEE-BXKVDMCESA-N Marvin 26.1 7 2026-09-22 +L-methionyl--Membrane-Protein SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NORS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-alanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C([*])=O C8H16N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C([*])=O C9H17N3O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C9H15N2O4RS 0 Marvin 26.1 7 2026-09-22 +L-methionyl-L-cysteinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CS)C([*])=O C8H16N2O2RS2 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC(N)=O)C([*])=O C10H19N3O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C10H17N2O4RS 0 Marvin 26.1 7 2026-09-22 +L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C([*])=O C11H22N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-leucyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C([*])=O C11H22N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-lysyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CCCC[NH3+])C([*])=O C11H24N3O2RS 2 Marvin 26.1 7 2026-09-22 +L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C([*])=O C14H20N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-seryl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](CO)C([*])=O C8H16N2O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-threonyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([*])=O C9H18N2O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C16H21N3O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C14H20N2O3RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-L-valyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C([*])=O C10H20N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-glycyl-Protein SMILE CSCC[C@H]([NH3+])C(=O)NCC([*])=O C7H14N2O2RS 1 Marvin 26.1 7 2026-09-22 +L-methionyl-tRNAfmet SMILE CSCC[C@H]([NH3+])C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)ncnc12 C33H44N12O22P3RS -2 Marvin 26.1 7 2026-09-22 +L-phenylalanyl-L-amino-acid-Protein SMILE [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H]([*])C([*])=O C11H13N2O2R2 1 Marvin 26.1 7 2026-09-22 +L-phenylalanyl-L-arginyl-Protein SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N5O2R 2 Marvin 26.1 7 2026-09-22 +L-phenylalanyl-L-lysyl-Protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C([*])=O C15H24N3O2R 2 Marvin 26.1 7 2026-09-22 +L-psicofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-psicofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-psicofuranose InChIKey RFSUNEUAIZKAJO-NNXAEHONSA-N Marvin 26.1 7 2026-09-22 +L-psicopyranose SMILE OCC1(O)OC[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-psicopyranose InChI InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-psicopyranose InChIKey LKDRXBCSQODPBY-NNXAEHONSA-N Marvin 26.1 7 2026-09-22 +L-rhamnopyranose SMILE C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-rhamnopyranose InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-rhamnopyranose InChIKey SHZGCJCMOBCMKK-JFNONXLTSA-N Marvin 26.1 7 2026-09-22 +L-rhamnose SMILE C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-rhamnose InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h2-6,8-11H,1H3/t3-,4-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +L-rhamnose InChIKey PNNNRSAQSRJVSB-BXKVDMCESA-N Marvin 26.1 7 2026-09-22 +L-seryl-SEC-tRNAs SMILE N[C@@H](CO)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C31H40N12O23P3R -2 Marvin 26.1 7 2026-09-22 +L-sorbofuranose SMILE OC[C@@H]1OC(O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-sorbofuranose InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4+,5-,6?/m0/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +L-sorbofuranose InChIKey RFSUNEUAIZKAJO-AMVSKUEXSA-N Marvin 26.1 7 2026-09-22 +L-sorbofuranse-1-phosphate SMILE OC[C@@H]1OC(O)(COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +L-sorbofuranse-1-phosphate InChI 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InChI=1S/C12H23O14P/c13-1-3-10(7(16)8(17)11(19)24-3)26-12-9(18)6(15)5(14)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +LACTOSE-6P InChIKey ITPHOIFCAFNCLL-XLOQQCSPSA-L Marvin 26.1 7 2026-09-22 +LACTOYL-COA SMILE C[C@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16+,17+,18-,22+/m0/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +LACTOYL-COA InChIKey VIWKEBOLLIEAIL-IBNUZSNCSA-I Marvin 26.1 7 2026-09-22 +LANOSTEROL SMILE 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InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,13-20H/t13-,14-,15+/m0/s1 C15H14O6 0 Marvin 26.1 7 2026-09-22 +LEUCOPELARGONIDIN-CMPD InChIKey FSVMLWOLZHGCQX-SOUVJXGZSA-N Marvin 26.1 7 2026-09-22 +LEUKOTRIENE-C4 SMILE CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)[C@@H](O)CCCC([O-])=O C30H43N3O9S -4 Marvin 26.1 7 2026-09-22 +LEUKOTRIENE-C4 InChI InChI=1S/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/p-4/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 C30H43N3O9S -4 Marvin 26.1 7 2026-09-22 +LEUKOTRIENE-C4 InChIKey GWNVDXQDILPJIG-NXOLIXFESA-J Marvin 26.1 7 2026-09-22 +LEUPEPTIN SMILE CC(C)C[C@H](NC(CCCNC(N)=[NH2+])C=O)C(=O)N=C(O)[C@H](CC(C)C)N=C(C)[O-] C20H38N6O4 0 Marvin 26.1 7 2026-09-22 +LEUPEPTIN InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)18(29)26-19(30)17(10-13(3)4)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17,25H,6-10H2,1-5H3,(H,24,28)(H4,21,22,23)(H,26,29,30)/t15?,16-,17-/m0/s1 C20H38N6O4 0 Marvin 26.1 7 2026-09-22 +LEUPEPTIN InChIKey JEQVYCMCKPVWJE-BSOSBYQFSA-N Marvin 26.1 7 2026-09-22 +LI+ SMILE [Li+] Li 1 Marvin 26.1 7 2026-09-22 +LI+ InChI InChI=1S/Li/q+1 Li 1 Marvin 26.1 7 2026-09-22 +LI+ InChIKey HBBGRARXTFLTSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +LICODIONE SMILE Oc1ccc(cc1)C(\[O-])=C\C(=O)c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-22 +LICODIONE InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-19H/p-1/b13-8- C15H11O5 -1 Marvin 26.1 7 2026-09-22 +LICODIONE InChIKey XCILFXNAMITKHJ-JYRVWZFOSA-M Marvin 26.1 7 2026-09-22 +LICODIONE-II SMILE Oc1ccc(cc1)C(=O)\C=C(/[O-])c1ccc(O)cc1O C15H11O5 -1 Marvin 26.1 7 2026-09-22 +LICODIONE-II InChI InChI=1S/C15H12O5/c16-10-3-1-9(2-4-10)13(18)8-15(20)12-6-5-11(17)7-14(12)19/h1-8,16-17,19-20H/p-1/b15-8- C15H11O5 -1 Marvin 26.1 7 2026-09-22 +LICODIONE-II InChIKey MMRJCULGGQKAPM-NVNXTCNLSA-M Marvin 26.1 7 2026-09-22 +LIMONIN SMILE CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)c1ccoc1 C26H30O8 0 Marvin 26.1 7 2026-09-22 +LIMONIN InChI InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H30O8 0 Marvin 26.1 7 2026-09-22 +LIMONIN InChIKey KBDSLGBFQAGHBE-MSGMIQHVSA-N Marvin 26.1 7 2026-09-22 +LIMONOATE SMILE CC1(C)O[C@@H](CC([O-])=O)[C@@]2(CO)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@](C)([C@@H](O)c2ccoc2)[C@@]11O[C@@H]1C([O-])=O C26H32O10 -2 Marvin 26.1 7 2026-09-22 +LIMONOATE InChI InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/p-2/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 C26H32O10 -2 Marvin 26.1 7 2026-09-22 +LIMONOATE InChIKey WOJQWDNWUNSRTA-MSGMIQHVSA-L Marvin 26.1 7 2026-09-22 +LINAMARIN SMILE CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N C10H17NO6 0 Marvin 26.1 7 2026-09-22 +LINAMARIN InChI InChI=1S/C10H17NO6/c1-10(2,4-11)17-9-8(15)7(14)6(13)5(3-12)16-9/h5-9,12-15H,3H2,1-2H3/t5-,6-,7+,8-,9+/m1/s1 C10H17NO6 0 Marvin 26.1 7 2026-09-22 +LINAMARIN InChIKey QLTCHMYAEJEXBT-ZEBDFXRSSA-N Marvin 26.1 7 2026-09-22 +LINOLEIC_ACID SMILE CCCCC\C=C/C\C=C/CCCCCCCC([O-])=O C18H31O2 -1 Marvin 26.1 7 2026-09-22 +LINOLEIC_ACID InChI InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9- C18H31O2 -1 Marvin 26.1 7 2026-09-22 +LINOLEIC_ACID InChIKey OYHQOLUKZRVURQ-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 +LINOLENIC_ACID SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O C18H29O2 -1 Marvin 26.1 7 2026-09-22 +LINOLENIC_ACID InChI InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9- C18H29O2 -1 Marvin 26.1 7 2026-09-22 +LINOLENIC_ACID InChIKey DTOSIQBPPRVQHS-PDBXOOCHSA-M Marvin 26.1 7 2026-09-22 +LINOLENOYL-COA SMILE CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +LINOLENOYL-COA InChI InChI=1S/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b6-5-,9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H59N7O17P3S -5 Marvin 26.1 7 2026-09-22 +LINOLENOYL-COA InChIKey OMKFKBGZHNJNEX-PQBHNYBOSA-I Marvin 26.1 7 2026-09-22 +LIOTHYRONINE SMILE [NH3+][C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C([O-])=O C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +LIOTHYRONINE InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 C15H12I3NO4 0 Marvin 26.1 7 2026-09-22 +LIOTHYRONINE InChIKey AUYYCJSJGJYCDS-LBPRGKRZSA-N Marvin 26.1 7 2026-09-22 +LIPID-IV-A SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-22 +LIPID-IV-A InChI InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/p-6/t51-,52-,53-,54-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m1/s1 C68H124N2O23P2 -6 Marvin 26.1 7 2026-09-22 +LIPID-IV-A InChIKey KVJWZTLXIROHIL-QDORLFPLSA-H Marvin 26.1 7 2026-09-22 +LIPOAMIDE SMILE [O-]C(=N)CCCC[C@@H]1CCSS1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +LIPOAMIDE InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/p-1/t7-/m1/s1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +LIPOAMIDE InChIKey FCCDDURTIIUXBY-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +LIPOIC-ACID SMILE [O-]C(=O)CCCC[C@@H]1CCSS1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +LIPOIC-ACID InChI InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2S2 -1 Marvin 26.1 7 2026-09-22 +LIPOIC-ACID InChIKey AGBQKNBQESQNJD-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +LIPOL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OCCCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-22 +LIPOL-AMP InChI InChI=1S/C18H28N5O7PS2/c19-16-13-17(21-9-20-16)23(10-22-13)18-15(25)14(24)12(30-18)8-29-31(26,27)28-6-3-1-2-4-11-5-7-32-33-11/h9-12,14-15,18,24-25H,1-8H2,(H,26,27)(H2,19,20,21)/t11-,12-,14-,15-,18-/m1/s1 C18H28N5O7PS2 0 Marvin 26.1 7 2026-09-22 +LIPOL-AMP InChIKey AQQBJOLQDSFFFH-AJKMGBEJSA-N Marvin 26.1 7 2026-09-22 +LIPOYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PR2S3 0 Marvin 26.1 7 2026-09-22 +LIPOYL-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCC[C@@H]2CCSS2)[C@@H](O)[C@H]1O C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +LIPOYL-AMP InChI InChI=1S/C18H26N5O8PS2/c19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)11(30-18)7-29-32(27,28)31-12(24)4-2-1-3-10-5-6-33-34-10/h8-11,14-15,18,25-26H,1-7H2,(H,27,28)(H2,19,20,21)/t10-,11-,14-,15-,18-/m1/s1 C18H26N5O8PS2 0 Marvin 26.1 7 2026-09-22 +LIPOYL-AMP InChIKey QWEGOCJRZOKSOE-ADUAKINBSA-N Marvin 26.1 7 2026-09-22 +LL-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +LL-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +LL-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-WHFBIAKZSA-N Marvin 26.1 7 2026-09-22 +LNM-biosynthesis-intermediate-1 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)cs1 C33H49N5O11PR2S2 1 Marvin 26.1 7 2026-09-22 +LNM-biosynthesis-intermediate-2 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H54N5O13PR2S2 0 Marvin 26.1 7 2026-09-22 +LNM-biosynthesis-intermediate-3 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CC\C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](C)C([O-])=O)cs1 C36H52N5O12PR2S2 0 Marvin 26.1 7 2026-09-22 +LNM-biosynthesis-intermediate-4 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SSC[C@H]([NH3+])C([O-])=O)[C@@H](C)C([O-])=O)cs1 C39H59N6O14PR2S4 0 Marvin 26.1 7 2026-09-22 +LNM-biosynthesis-intermediate-5 SMILE C[C@H]([NH3+])c1nc(\C=C/C=C/C(=O)C\C=C(/C)CCC(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)(SS)[C@@H](C)C([O-])=O)cs1 C36H54N5O12PR2S4 0 Marvin 26.1 7 2026-09-22 +LOGANATE SMILE C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O C16H23O10 -1 Marvin 26.1 7 2026-09-22 +LOGANATE InChI InChI=1S/C16H24O10/c1-5-8(18)2-6-7(14(22)23)4-24-15(10(5)6)26-16-13(21)12(20)11(19)9(3-17)25-16/h4-6,8-13,15-21H,2-3H2,1H3,(H,22,23)/p-1/t5-,6+,8-,9+,10+,11+,12-,13+,15-,16-/m0/s1 C16H23O10 -1 Marvin 26.1 7 2026-09-22 +LOGANATE InChIKey JNNGEAWILNVFFD-CDJYTOATSA-M Marvin 26.1 7 2026-09-22 +LOGANIN SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]12 C17H26O10 0 Marvin 26.1 7 2026-09-22 +LOGANIN InChI InChI=1S/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1 C17H26O10 0 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Marvin 26.1 7 2026-09-22 +Lacto-Series-GSLs SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OC[C@H](NC([*])=O)[C@H](O)[*])O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C30H50N2O23R2 0 Marvin 26.1 7 2026-09-22 +Lactosyl-Ceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H56NO13R 0 Marvin 26.1 7 2026-09-22 +Lactosylceramide-Sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C31H55NO16RS -1 Marvin 26.1 7 2026-09-22 +Lactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +Lactoyl-CoAs SMILE CC(O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +Lactoyl-CoAs InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12?,13-,16-,17-,18+,22-/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +Lactoyl-CoAs InChIKey VIWKEBOLLIEAIL-FBMOWMAESA-I Marvin 26.1 7 2026-09-22 +Lambda-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H](O[*])[C@H]1O C24H34O39R2S6 -6 Marvin 26.1 7 2026-09-22 +LarE-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Larch-AG SMILE OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4OC(O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO[C@@H]9O[C@H](CO)[C@H](O[C@@H]%10O[C@@H](CO)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H](OC5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H]1O C64H106O54R2 0 Marvin 26.1 7 2026-09-22 +Levan SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO[C@]3(CO)O[C@H](CO[C@]4(CO)O[C@H](CO[*])[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21R 0 Marvin 26.1 7 2026-09-22 +Levanns SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@@](CO)(OC[C@H]3O[C@@](CO)(O[*])[C@@H](O)C3O)[C@@H](O)C2O)[C@@H](O)C1O C18H31O16R 0 Marvin 26.1 7 2026-09-22 +Lewis-a-epitope SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +Lignin-Acetylated-Glucuronoxylan SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](O[C@@H]3CO[C@@H](O[C@@H]4CO[C@@H](O[*])[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O[*])[C@H]4O)[C@H](OC([O-])=O)[C@H]3O)OC[C@@H](O[C@@H]3OC[C@@H](O[*])[C@H](OC([O-])=O)[C@H]3O)[C@@H]2OC([O-])=O)O[C@@H]([C@H]1O)C([O-])=O C35H43O35R3 -4 Marvin 26.1 7 2026-09-22 +Lignins SMILE COc1cc(cc2C(CO)C(Oc12)c1ccc(OC(CO)C(O)c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2O)C(=O)C(CO)Oc2ccc(cc2OC)C(O)C(CO)Oc2c(OC)cc(cc2Oc2ccc(cc2OC)C2OCC3C2COC3c2cc(OC)c(O)c(c2)-c2cc(cc(OC)c2OC(CO)C=O)C(O)C(CO)O[*])C(O)C(CO)c2ccc(O)c(OC)c2)c(OC)c1)C(Oc1c(OC)cc(cc1OC)C(O)C(CO)Oc1ccc(cc1OC)C(O)C(CO)c1cc(O)c(OC)cc1C(Oc1ccc(cc1OC)C(O)C(CO)O[*])C(CO)O[*])C(CO)Oc1ccc(cc1)C(O)C(CO)Oc1ccc(CCCO)cc1OC C160H181O61R3 0 Marvin 26.1 7 2026-09-22 +Lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Limonene-1-2-diols SMILE CC(=C)C1CCC(C)(O)C(O)C1 C10H18O2 0 Marvin 26.1 7 2026-09-22 +Limonene-1-2-diols InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,11-12H,1,4-6H2,2-3H3 C10H18O2 0 Marvin 26.1 7 2026-09-22 +Limonene-1-2-diols InChIKey WKZWTZTZWGWEGE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Limonene-1-2-epoxides SMILE CC(=C)C1CCC2(C)OC2C1 C10H16O 0 Marvin 26.1 7 2026-09-22 +Limonene-1-2-epoxides InChI InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Limonene-1-2-epoxides InChIKey CCEFMUBVSUDRLG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Limonenes SMILE CC(=C)C1CCC(C)=CC1 C10H16 0 Marvin 26.1 7 2026-09-22 +Limonenes InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3 C10H16 0 Marvin 26.1 7 2026-09-22 +Limonenes InChIKey XMGQYMWWDOXHJM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Linalools SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 +Linalools InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +Linalools InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Linear-Malto-Oligosaccharides SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O C24H41O21R 0 Marvin 26.1 7 2026-09-22 +Linear-isomalto-malto-polysaccharides SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C30H51O26R 0 Marvin 26.1 7 2026-09-22 +Linoleate-Acylceramides SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[*]CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[*] C44H82NO5R2 0 Marvin 26.1 7 2026-09-22 +Linoleate-containing-TGs SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +Linoleoyl-groups SMILE CCCCC\C=C/C\C=C/CCCCCCCC([*])=O C18H31OR 0 Marvin 26.1 7 2026-09-22 +Lipid-11-12-methyleneoctadecanoate SMILE CCCCCCC1CC1CCCCCCCCCC([*])=O C19H35OR 0 Marvin 26.1 7 2026-09-22 +Lipid-3E-hexadecenoate SMILE CCCCCCCCCCCC\C=C\CC([*])=O C16H29OR 0 Marvin 26.1 7 2026-09-22 +Lipid-8-2-hexylcyclopropyloctanoate SMILE CCCCCCC1CC1CCCCCCCC([*])=O C17H31OR 0 Marvin 26.1 7 2026-09-22 +Lipid-A SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[*])[C@H](N[*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1O[*] C12H19N2O9R6 1 Marvin 26.1 7 2026-09-22 +Lipid-A-1-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +Lipid-A-1-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +Lipid-A-1-2-aminoethyl-PP InChIKey FOCHAVFXCSYXDE-MCJXJNKNSA-I Marvin 26.1 7 2026-09-22 +Lipid-A-1-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-22 +Lipid-A-1-4prime-2-aminoethyl-PP InChI InChI=1S/C98H190N4O31P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(109)125-82(66-60-54-48-42-35-29-23-17-11-5)76-90(111)129-96-92(102-86(107)75-81(65-59-53-47-41-34-28-22-16-10-4)124-87(108)67-61-55-49-43-36-30-24-18-12-6)97(126-83(77-103)94(96)130-136(117,118)132-134(113,114)122-71-69-99)121-78-84-93(112)95(128-89(110)74-80(105)64-58-52-46-40-33-27-21-15-9-3)91(98(127-84)131-137(119,120)133-135(115,116)123-72-70-100)101-85(106)73-79(104)63-57-51-45-39-32-26-20-14-8-2/h79-84,91-98,103-105,112H,7-78,99-100H2,1-6H3,(H,101,106)(H,102,107)(H,113,114)(H,115,116)(H,117,118)(H,119,120)/p-4/t79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-/m1/s1 C98H186N4O31P4 -4 Marvin 26.1 7 2026-09-22 +Lipid-A-1-4prime-2-aminoethyl-PP InChIKey DLIPKPGPWQYBIG-QCNFZHBJSA-J Marvin 26.1 7 2026-09-22 +Lipid-A-4prime-2-aminoethyl-PP SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](CO)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +Lipid-A-4prime-2-aminoethyl-PP InChI InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-130(115,116)127-129(113,114)118-70-69-97)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-128(110,111)112)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-5/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1 C96H179N3O28P3 -5 Marvin 26.1 7 2026-09-22 +Lipid-A-4prime-2-aminoethyl-PP InChIKey GDGXJLFOMOVLDI-MCJXJNKNSA-I Marvin 26.1 7 2026-09-22 +Lipid-A-Disaccharide SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C28H43N2O20PR4 -2 Marvin 26.1 7 2026-09-22 +Lipid-A-containing-Glycolipids SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]2O)[C@H]([NH2+][*])[C@@H](O[*])[C@@H]1OP([O-])([O-])=O C12H20N2O15P2R4 -2 Marvin 26.1 7 2026-09-22 +Lipid-Alcohols SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Lipid-I SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2R -3 Marvin 26.1 7 2026-09-22 +Lipid-IVA SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]2O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1OP([O-])([O-])=O C28H42N2O23P2R4 -4 Marvin 26.1 7 2026-09-22 +Lipid-X SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C14H22NO12PR2 -2 Marvin 26.1 7 2026-09-22 +Lipid-dihydrosterculate SMILE CCCCCCCCC1CC1CCCCCCCC([*])=O C19H35OR 0 Marvin 26.1 7 2026-09-22 +Lipid-hydroxy-fatty-acids SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Lipid-sterculate SMILE CCCCCCCCC1=C(CCCCCCCC([*])=O)C1 C19H33OR 0 Marvin 26.1 7 2026-09-22 +Lipids SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Lipopolysaccharides SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO[C@H]7OC([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O[*])[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C162H281N2O89P4R -10 Marvin 26.1 7 2026-09-22 +Lipoyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCC[C@@H]1CCSS1 C22H38N3O9PR2S3 0 Marvin 26.1 7 2026-09-22 +Lipoyl-Protein-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Lipoyl-Protein-N6-lipoyllysine SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C([*])=O C14H25N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Loaded-GdnH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](N)[C@@H]([NH3+])CCC[C@@H](O)CC1CNC(=[NH2+])N1 C25H49N8O10PR2S 2 Marvin 26.1 7 2026-09-22 +Loaded-MCD-Chaperones SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=O)(O[*])S2)C(=O)N1 C19H22MoN8O16P2RS2 -2 Marvin 26.1 7 2026-09-22 +Loaded-Mo-bis-MGD-Chaperones SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=O)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O27P4RS4 -4 Marvin 26.1 7 2026-09-22 +Long-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H56N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCCCCCCCCC[*])C([O-])=O C14H26O2R -1 Marvin 26.1 7 2026-09-22 +Long-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2R -1 Marvin 26.1 7 2026-09-22 +Long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCC[*] C29H51N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +Long-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCCCCCCCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H58N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCC[*] C34H56N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C34H56N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCCCCCCCCC[*] C15H29O2R 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCC=O C13H25OR 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Alkanes SMILE CCCCCCCCCCCCC[*] C13H27R 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Carboxylates SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCC[*])[C@H](O)[*] C16H31NO3R2 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Esters SMILE [*]COC([*])=O C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Fatty-Acids SMILE [O-]C(=O)CCCCCCCCCCCC[*] C13H24O2R -1 Marvin 26.1 7 2026-09-22 +Long-Chain-Polyphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO16P5R -5 Marvin 26.1 7 2026-09-22 +Long-Chain-Primary-Alcohols SMILE OCCCCCCCCCCCCC[*] C13H27OR 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC(=O)CCCCCCCCCCCC[*])C1CCC2[*] C32H54O2R2 0 Marvin 26.1 7 2026-09-22 +Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCC[*] C34H54N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Long-Chain-acyl-PpsAE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCC[*] C34H54N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Long-chain-alcohols SMILE OCCCCCCCCCCCCC[*] C13H27OR 0 Marvin 26.1 7 2026-09-22 +Long-chain-cholesterol-esters SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)CCCCCCCCCCCC[*] C40H69O2R 0 Marvin 26.1 7 2026-09-22 +Long-chain-fatty-acyl-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C23H37N5O8PR 0 Marvin 26.1 7 2026-09-22 +LovF SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Lovastatin-nonaketide-synthase SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Lower-case-i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21R 0 Marvin 26.1 7 2026-09-22 +LuxE-long-chain-fatty-acyl-L-cysteine SMILE [*]CCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C16H29NO2R3S 1 Marvin 26.1 7 2026-09-22 +LysW-Alpha-Aminoadipate SMILE [O-]C(=O)CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H15N2O7R -2 Marvin 26.1 7 2026-09-22 +LysW-Alpha-Aminoadipate-Phosphate SMILE [O-]C(=O)[C@H](CCCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H15N2O10PR -3 Marvin 26.1 7 2026-09-22 +LysW-Alpha-Aminoadipate-Semialdehyde SMILE [O-]C(=O)[C@H](CCCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C11H16N2O6R -1 Marvin 26.1 7 2026-09-22 +LysW-C-Terminal-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +LysW-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H13N2O7R -2 Marvin 26.1 7 2026-09-22 +LysW-L-glutamate-5-phosphate SMILE [O-]C(=O)[C@H](CCC(=O)OP([O-])([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H13N2O10PR -3 Marvin 26.1 7 2026-09-22 +LysW-L-glutamate-5-semialdehyde SMILE [O-]C(=O)[C@H](CCC=O)NC(=O)CC[C@H]([NH2+][*])C([O-])=O C10H14N2O6R -1 Marvin 26.1 7 2026-09-22 +LysW-L-lysine SMILE [NH3+]CCCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C11H20N3O5R 0 Marvin 26.1 7 2026-09-22 +LysW-L-ornithine SMILE [NH3+]CCC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C10H18N3O5R 0 Marvin 26.1 7 2026-09-22 +Lysidine-tRNA-Ile2 SMILE [NH3+][C@@H](CCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C15H24N5O12P2R2 -1 Marvin 26.1 7 2026-09-22 +Lysine-or-DAP SMILE [NH3+][C@@H]([*])CCC[C@H]([NH3+])C([O-])=O C6H14N2O2R 1 Marvin 26.1 7 2026-09-22 +Lyso-Form-Lipoprotein-Cysteine SMILE O[C@@H](COC([*])=O)CSC[C@H](NC([*])=O)C([*])=O C8H10NO5R3S 0 Marvin 26.1 7 2026-09-22 +Lyso-Glycine-Lipids SMILE O[C@H](C[*])CC(=O)NCC([O-])=O C6H9NO4R -1 Marvin 26.1 7 2026-09-22 +Lyso-Glycosphingolipids SMILE [NH3+][C@@H](CO[*])[C@H](O)[*] C3H8NO2R2 1 Marvin 26.1 7 2026-09-22 +Lysophospholipids SMILE OC(COC([*])=O)COP([O-])(=O)O[*] C4H6O7PR2 -1 Marvin 26.1 7 2026-09-22 +Lysosomal-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4R3 0 Marvin 26.1 7 2026-09-22 +Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCC[NH3+] C20H40N5O9PR2S 2 Marvin 26.1 7 2026-09-22 +Lysyl-PYL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)[C@@H]([NH3+])CCCC[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C34H48N13O22P3R -1 Marvin 26.1 7 2026-09-22 +M-TOPOLIN SMILE Oc1cccc(CNC2=C3NCN=C3[N-]C=N2)c1 C12H12N5O -1 Marvin 26.1 7 2026-09-22 +M-TOPOLIN InChI InChI=1S/C12H12N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,7,14H,5-6H2,(H2-,13,15,16,17,18)/q-1 C12H12N5O -1 Marvin 26.1 7 2026-09-22 +M-TOPOLIN InChIKey KTNVGFHJYZNGNC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +MACROCIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC C45H76NO17 1 Marvin 26.1 7 2026-09-22 +MACROCIN InChI InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/p+1/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 C45H76NO17 1 Marvin 26.1 7 2026-09-22 +MACROCIN InChIKey UFUYRGNJTFAODM-HQCAVAADSA-O Marvin 26.1 7 2026-09-22 +MAL SMILE O[C@@H](CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-22 +MAL InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2/t2-/m0/s1 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +MAL InChIKey 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CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +MANNOSYL-ETCETERA-GLUCOSAMINYL-D-MANNOSE InChI InChI=1S/C32H55NO26/c1-7(39)33-13-19(45)14(40)9(3-35)52-29(13)59-27-24(56-30-23(49)20(46)15(41)10(4-36)53-30)18(44)12(6-38)55-32(27)58-26-22(48)17(43)11(5-37)54-31(26)57-25-21(47)16(42)8(2-34)51-28(25)50/h8-32,34-38,40-50H,2-6H2,1H3,(H,33,39)/p-1/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28?,29-,30-,31-,32-/m1/s1 C32H54NO26 -1 Marvin 26.1 7 2026-09-22 +MANNOSYL-ETCETERA-GLUCOSAMINYL-D-MANNOSE InChIKey JMTBNWRTXSLTIC-IHGLRESESA-M Marvin 26.1 7 2026-09-22 +MANNOSYL-ETCETERA-MANNOSYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H]1O C29H48N2O22R3 1 Marvin 26.1 7 2026-09-22 +MAP-Kinase-L-Phosphothreonine SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5PR2 -1 Marvin 26.1 7 2026-09-22 +MAP-Kinase-L-Phosphotyrosine SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5PR2 -1 Marvin 26.1 7 2026-09-22 +MAP-Kinase-L-Tyr SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2R2 1 Marvin 26.1 7 2026-09-22 +MAPKK-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2R3 1 Marvin 26.1 7 2026-09-22 +MAPKK-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5PR3 -1 Marvin 26.1 7 2026-09-22 +MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +MC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCC(=O)OCCCCCC[*] C19H36O2R2 0 Marvin 26.1 7 2026-09-22 +MC-alcohol-VLC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC[*] C30H58O2R2 0 Marvin 26.1 7 2026-09-22 +MCD-Chaperone-Cys-Persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +MCD-Chaperone-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +MDO-6-Glycerophospho-D-Glucoses SMILE OCC(O)COP([O-])(=O)OCC1OC(OCC2OC(O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C15H27O16PR -1 Marvin 26.1 7 2026-09-22 +MDO-D-Glucoses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC[C@H]2O[C@@H](O[*])[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H31O16R 0 Marvin 26.1 7 2026-09-22 +MEK SMILE CCC(C)=O C4H8O 0 Marvin 26.1 7 2026-09-22 +MEK InChI InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 C4H8O 0 Marvin 26.1 7 2026-09-22 +MEK InChIKey ZWEHNKRNPOVVGH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +MELANIN SMILE CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O C18H10N2O4 0 Marvin 26.1 7 2026-09-22 +MELANIN InChI InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3 C18H10N2O4 0 Marvin 26.1 7 2026-09-22 +MELANIN InChIKey XUMBMVFBXHLACL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +MELIBIOSE SMILE OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +MELIBIOSE InChI InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +MELIBIOSE InChIKey DLRVVLDZNNYCBX-ABXHMFFYSA-N Marvin 26.1 7 2026-09-22 +MELILOTATE SMILE Oc1ccccc1CCC([O-])=O C9H9O3 -1 Marvin 26.1 7 2026-09-22 +MELILOTATE InChI InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +MELILOTATE InChIKey CJBDUOMQLFKVQC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +MENADIOL SMILE Cc1cc(O)c2ccccc2c1O C11H10O2 0 Marvin 26.1 7 2026-09-22 +MENADIOL InChI InChI=1S/C11H10O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6,12-13H,1H3 C11H10O2 0 Marvin 26.1 7 2026-09-22 +MENADIOL InChIKey ZJTLZYDQJHKRMQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +MESACONATE SMILE C\C(=C/C([O-])=O)C([O-])=O C5H4O4 -2 Marvin 26.1 7 2026-09-22 +MESACONATE InChI InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/p-2/b3-2+ C5H4O4 -2 Marvin 26.1 7 2026-09-22 +MESACONATE InChIKey HNEGQIOMVPPMNR-NSCUHMNNSA-L Marvin 26.1 7 2026-09-22 +MESO-ALPHADELTA-DIAMINOPIMELATE SMILE [NH3+][C@@H](CC[C@@H]([NH3+])C([O-])=O)C([O-])=O C6H12N2O4 0 Marvin 26.1 7 2026-09-22 +MESO-ALPHADELTA-DIAMINOPIMELATE InChI InChI=1S/C6H12N2O4/c7-3(5(9)10)1-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4+ C6H12N2O4 0 Marvin 26.1 7 2026-09-22 +MESO-ALPHADELTA-DIAMINOPIMELATE InChIKey KLNKMGPJWOMQTJ-ZXZARUISSA-N Marvin 26.1 7 2026-09-22 +MESO-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +MESO-DIAMINOPIMELATE InChI InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ C7H14N2O4 0 Marvin 26.1 7 2026-09-22 +MESO-DIAMINOPIMELATE InChIKey GMKMEZVLHJARHF-SYDPRGILSA-N Marvin 26.1 7 2026-09-22 +MESO-TARTRATE SMILE O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O C4H4O6 -2 Marvin 26.1 7 2026-09-22 +MESO-TARTRATE InChI InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-2/t1-,2+ C4H4O6 -2 Marvin 26.1 7 2026-09-22 +MESO-TARTRATE InChIKey FEWJPZIEWOKRBE-XIXRPRMCSA-L Marvin 26.1 7 2026-09-22 +MET SMILE CSCC[C@H]([NH3+])C([O-])=O C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +MET InChI InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 C5H11NO2S 0 Marvin 26.1 7 2026-09-22 +MET InChIKey FFEARJCKVFRZRR-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +MET-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +META-XYLENE SMILE Cc1cccc(C)c1 C8H10 0 Marvin 26.1 7 2026-09-22 +META-XYLENE InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 C8H10 0 Marvin 26.1 7 2026-09-22 +META-XYLENE InChIKey IVSZLXZYQVIEFR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +METHACRYLYL-COA SMILE CC(=C)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +METHACRYLYL-COA InChI InChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/p-5/t14-,17-,18-,19+,23-/m1/s1 C25H35N7O17P3S -5 Marvin 26.1 7 2026-09-22 +METHACRYLYL-COA InChIKey NPALUEYCDZWBOV-NDZSKPAWSA-I Marvin 26.1 7 2026-09-22 +METHANOFURAN SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@@H]([C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +METHANOFURAN InChI InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-7/t23-,24+,25-,26-/m0/s1 C34H37N4O15 -7 Marvin 26.1 7 2026-09-22 +METHANOFURAN InChIKey CKRUWFDORAQSRC-QYOOZWMWSA-G Marvin 26.1 7 2026-09-22 +METHENYLTETRAHYDROMETHANOPTERIN SMILE C[C@@H]1[C@H]2[C@H](C)NC3=C(N2C=[N+]1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C([O-])=NC(=[NH2+])N3 C31H41N6O16P -2 Marvin 26.1 7 2026-09-22 +METHENYLTETRAHYDROMETHANOPTERIN InChI InChI=1S/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,12-14,17-20,22,24-26,30,38-39,42-44H,7-11H2,1-2H3,(H6-,32,33,34,35,40,41,45,46,47,48,49)/p-2/t13-,14+,17-,18+,19-,20+,22+,24-,25+,26+,30-/m0/s1 C31H41N6O16P -2 Marvin 26.1 7 2026-09-22 +METHENYLTETRAHYDROMETHANOPTERIN InChIKey RANKJVUGLXUXOL-CAFBYHECSA-L Marvin 26.1 7 2026-09-22 +METHIONINE-SYNTHASE-METHYLCOBALAMIN SMILE C=12[N+]3=C(C(=C4[C@](C)(CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]5[C@@H](CO)O[C@H](n6c7c(cc(c(C)c7)C)nc6)[C@@H]5O)[C@@H](CC(N)=O)[C@@H]5[C@@]6([N+]7=C(C(=C8[N+]([Co-3]37([n+]3c(C[C@H]([NH2+][*])C([*])=O)c[nH]c3)(C)N45)=C(C=1)[C@H]([C@]8(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]6(C)CC(N)=O)CCC(N)=O)C)C)[C@H](C2(C)C)CCC(N)=O C69H99CoN16O15PR2 1 Marvin 26.1 7 2026-09-22 +METHIONYL-PEPTIDE SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NORS 1 Marvin 26.1 7 2026-09-22 +METHYL-ACETATE SMILE COC(C)=O C3H6O2 0 Marvin 26.1 7 2026-09-22 +METHYL-ACETATE InChI InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3 C3H6O2 0 Marvin 26.1 7 2026-09-22 +METHYL-ACETATE InChIKey KXKVLQRXCPHEJC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +METHYL-ACETYLPHOSPHONATE SMILE COP([O-])(=O)C(C)=O C3H6O4P -1 Marvin 26.1 7 2026-09-22 +METHYL-ACETYLPHOSPHONATE InChI InChI=1S/C3H7O4P/c1-3(4)8(5,6)7-2/h1-2H3,(H,5,6)/p-1 C3H6O4P -1 Marvin 26.1 7 2026-09-22 +METHYL-ACETYLPHOSPHONATE InChIKey QECABVMKPMRCRZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +METHYL-BETA-D-GALACTOSIDE SMILE CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C7H14O6 0 Marvin 26.1 7 2026-09-22 +METHYL-BETA-D-GALACTOSIDE InChI InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 C7H14O6 0 Marvin 26.1 7 2026-09-22 +METHYL-BETA-D-GALACTOSIDE InChIKey HOVAGTYPODGVJG-VOQCIKJUSA-N Marvin 26.1 7 2026-09-22 +METHYL-EPOXYTRIDECADIENOATE SMILE CC[C@]1(C)O[C@@H]1CC\C(C)=C\CC\C(C)=C\C(=O)OC C17H28O3 0 Marvin 26.1 7 2026-09-22 +METHYL-EPOXYTRIDECADIENOATE InChI InChI=1S/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m1/s1 C17H28O3 0 Marvin 26.1 7 2026-09-22 +METHYL-EPOXYTRIDECADIENOATE InChIKey CPVQJXZBSGXTGJ-TZDLBHCHSA-N Marvin 26.1 7 2026-09-22 +METHYL-GLYOXAL SMILE CC(=O)C=O C3H4O2 0 Marvin 26.1 7 2026-09-22 +METHYL-GLYOXAL InChI InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 C3H4O2 0 Marvin 26.1 7 2026-09-22 +METHYL-GLYOXAL InChIKey AIJULSRZWUXGPQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 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2026-09-22 +METHYL-THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@H]1[C@H](C)[NH2+]C2=C(N1C)C(O)=NC(=[NH2+])[N-]2 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +METHYL-THMPT InChI InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H7,32,34,35,36,40,41,45,46,47,48,49)/p-2/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1 C31H45N6O16P -2 Marvin 26.1 7 2026-09-22 +METHYL-THMPT InChIKey PCZVASNHWAPELO-ZQPYBXQSSA-L Marvin 26.1 7 2026-09-22 +METHYLAMINE SMILE C[NH3+] CH6N 1 Marvin 26.1 7 2026-09-22 +METHYLAMINE InChI InChI=1S/CH5N/c1-2/h2H2,1H3/p+1 CH6N 1 Marvin 26.1 7 2026-09-22 +METHYLAMINE InChIKey BAVYZALUXZFZLV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +METHYLARSONATE SMILE C[As](O)([O-])=O CH4AsO3 -1 Marvin 26.1 7 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InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +METHYLENE-THF InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 +METHYLENE-THF-GLU-N SMILE NC1=NC2=C(N3CN(C[C@H]3CN2)c2ccc(cc2)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)C(=O)N1 C20H21N7O5R -1 Marvin 26.1 7 2026-09-22 +METHYLENEDIUREA SMILE [O-]C(=[NH2+])NCNC([O-])=[NH2+] C3H8N4O2 0 Marvin 26.1 7 2026-09-22 +METHYLENEDIUREA InChI InChI=1S/C3H8N4O2/c4-2(8)6-1-7-3(5)9/h1H2,(H3,4,6,8)(H3,5,7,9) C3H8N4O2 0 Marvin 26.1 7 2026-09-22 +METHYLENEDIUREA InChIKey KQVLODRFGIKJHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +METHYLENETETRAHYDROMETHANOPTERIN SMILE C[C@@H]1[C@H]2[C@H](C)[NH2+]C3=C(N2CN1c1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C(O)=NC(=[NH2+])[N-]3 C31H43N6O16P -2 Marvin 26.1 7 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CC[C@H](C)[C@H](N=C(O)[C@@H](CC([O-])=[NH+]C)N=C([O-])CN=C(O)[C@H](N=C(O)[C@@H](N=C(O)[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](CC([O-])=NC)N=C([O-])CN=C(O)CN=C(O)[C@H](C)N=C(O)[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](CC([O-])=[NH+]C)N=C([O-])[C@@H](N=C([O-])CN=C(O)[C@H](C)N=C([O-])CN=C(O)[C@@H](N=C([O-])[C@@H](CC([O-])=NC)N=C([O-])[C@H](C)N=C([O-])[C@H](N=C([O-])[C@H](C)N=C([O-])CN=C([O-])[C@H](C)N=C([O-])[C@H](N=C([O-])[C@@H](N=C([O-])[C@@H](C)N=C([O-])[C@@H](N=C([O-])[C@H](N=C([O-])[C@@H](N=C([O-])CN=C([O-])[C@@H](N=C([O-])CNC(=O)C(=O)CCC(C)(C)C)C(C)(C)CC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)O)C(C)(C)C)[C@@H](C)CC([O-])=N)C(C)(C)O)[C@@H](C)CC)[C@@H](O)C(O)=NC)C(C)(C)C)C(C)(C)O)C(O)=N[C@H](CC([O-])=[NH+]C)C(O)=N[C@@H](C(C)C)C([O-])=N[C@H]([C@@H](O)C(O)=NC)C([O-])=N[C@@H](C)C([O-])=N[C@H](CC([O-])=NC)C([O-])=N[C@@H](C(C)C)C([O-])=N[C@H](CO)C(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC([O-])=N)C(O)=N[C@H](C(O)=N[C@H](CC([O-])=N)C(O)=N[C@@H](CCC([O-])=N)C([O-])=N[C@H]([C@@H](C)O)C(O)=N[C@@H]([C@@H](C)O)C(O)=O)C(C)(C)C[S@@](C)=O C219H339N60O72S -37 Marvin 26.1 7 2026-09-22 +MONOMER-124152 InChI InChI=1S/C219H376N60O72S/c1-68-97(10)141(184(325)253-115(81-127(291)227-62)175(316)261-140(96(8)9)183(324)268-146(148(302)190(331)230-65)188(329)242-104(17)166(307)250-114(80-126(290)226-61)174(315)260-139(95(6)7)182(323)256-118(92-280)179(320)262-138(94(4)5)181(322)252-111(77-123(223)287)177(318)276-159(216(51,52)93-352(67)351)203(344)254-110(76-122(222)286)171(312)249-109(71-72-120(220)284)170(311)266-144(107(20)281)187(328)267-145(108(21)282)205(346)347)263-172(313)113(79-125(289)225-60)248-134(298)88-239-194(335)161(218(55,56)349)279-202(343)156(213(43,44)45)272-189(330)147(149(303)191(332)231-66)269-185(326)142(98(11)69-2)264-173(314)112(78-124(288)224-59)247-133(297)85-232-130(294)84-233-164(305)102(15)244-204(345)162(219(57,58)350)278-186(327)143(99(12)75-121(221)285)265-176(317)116(82-128(292)228-63)255-198(339)150(207(25,26)27)257-135(299)89-235-163(304)100(13)240-132(296)87-238-193(334)160(217(53,54)348)277-178(319)117(83-129(293)229-64)251-167(308)105(18)245-195(336)152(209(31,32)33)270-168(309)103(16)241-131(295)86-234-165(306)101(14)243-196(337)153(210(34,35)36)273-200(341)155(212(40,41)42)271-169(310)106(19)246-197(338)154(211(37,38)39)274-201(342)157(214(46,47)48)275-199(340)151(208(28,29)30)258-136(300)91-237-192(333)158(215(49,50)70-3)259-137(301)90-236-180(321)119(283)73-74-206(22,23)24/h94-118,138-162,280-282,302-303,348-350H,68-93H2,1-67H3,(H2,220,284)(H2,221,285)(H2,222,286)(H2,223,287)(H,224,288)(H,225,289)(H,226,290)(H,227,291)(H,228,292)(H,229,293)(H,230,331)(H,231,332)(H,232,294)(H,233,305)(H,234,306)(H,235,304)(H,236,321)(H,237,333)(H,238,334)(H,239,335)(H,240,296)(H,241,295)(H,242,329)(H,243,337)(H,244,345)(H,245,336)(H,246,338)(H,247,297)(H,248,298)(H,249,312)(H,250,307)(H,251,308)(H,252,322)(H,253,325)(H,254,344)(H,255,339)(H,256,323)(H,257,299)(H,258,300)(H,259,301)(H,260,315)(H,261,316)(H,262,320)(H,263,313)(H,264,314)(H,265,317)(H,266,311)(H,267,328)(H,268,324)(H,269,326)(H,270,309)(H,271,310)(H,272,330)(H,273,341)(H,274,342)(H,275,340)(H,276,318)(H,277,319)(H,278,327)(H,279,343)(H,346,347)/p-37/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,138-,139-,140-,141-,142-,143-,144+,145-,146+,147+,148+,149+,150+,151+,152-,153-,154+,155+,156+,157-,158+,159+,160+,161-,162-,352+/m0/s1 C219H339N60O72S -37 Marvin 26.1 7 2026-09-22 +MONOMER-124152 InChIKey RGFCRAHTPKNZJI-QMBUVTTKSA-A Marvin 26.1 7 2026-09-22 +MONOMER-20291 SMILE CC(C)C(NC(=O)CN1C(=O)\C(=C\c2ccc(O)cc2)N=C1C(CO)NC(=O)C(Cc1ccccc1)[NH2+][*])C([*])=O C28H32N5O6R2 1 Marvin 26.1 7 2026-09-22 +MONOMER-4565 SMILE CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +MONOMER-4603 SMILE C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H32N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +MONOMER0-4142 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +MONOMER0-4152 SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +MONOMER0-4342 SMILE [*][NH2+][C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C8H10NO5R4S 1 Marvin 26.1 7 2026-09-22 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE SMILE COC(=O)C(\CC([O-])=O)=C\C([O-])=O C7H6O6 -2 Marvin 26.1 7 2026-09-22 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChI InChI=1S/C7H8O6/c1-13-7(12)4(2-5(8)9)3-6(10)11/h2H,3H2,1H3,(H,8,9)(H,10,11)/p-2/b4-2+ C7H6O6 -2 Marvin 26.1 7 2026-09-22 +MONOMETHYL-ESTER-OF-TRANS-ACONITATE InChIKey BRYKYSQCLNCYQW-DUXPYHPUSA-L Marvin 26.1 7 2026-09-22 +MORPHINE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +MORPHINE InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/p+1/t10-,11+,13-,16-,17-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +MORPHINE InChIKey BQJCRHHNABKAKU-KBQPJGBKSA-O Marvin 26.1 7 2026-09-22 +MORPHINONE SMILE C[NH+]1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=CC4=O)ccc5O C17H18NO3 1 Marvin 26.1 7 2026-09-22 +MORPHINONE InChI InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/p+1/t10-,11+,16-,17-/m0/s1 C17H18NO3 1 Marvin 26.1 7 2026-09-22 +MORPHINONE InChIKey PFBSOANQDDTNGJ-YNHQPCIGSA-O Marvin 26.1 7 2026-09-22 +MORPHOLINE SMILE C1COCC[NH2+]1 C4H10NO 1 Marvin 26.1 7 2026-09-22 +MORPHOLINE InChI InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-22 +MORPHOLINE InChIKey YNAVUWVOSKDBBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +MPBQ SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O C27H46O2 0 Marvin 26.1 7 2026-09-22 +MPBQ InChI InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-19-26(28)18-24(6)27(25)29/h16,18-22,28-29H,7-15,17H2,1-6H3/b23-16+/t21-,22-/m1/s1 C27H46O2 0 Marvin 26.1 7 2026-09-22 +MPBQ InChIKey GTWCNYRFOZKWTL-UOFXASEASA-N Marvin 26.1 7 2026-09-22 +MPHPV SMILE COc1ccccc1OC(CO)C(=O)c1ccc(O)c(OC)c1 C17H18O6 0 Marvin 26.1 7 2026-09-22 +MPHPV InChI InChI=1S/C17H18O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16,18-19H,10H2,1-2H3 C17H18O6 0 Marvin 26.1 7 2026-09-22 +MPHPV InChIKey BUJCVBRLTBAYCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +MPT-Synthase-small-subunits SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +MRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +MSL3 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +MTAC SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +MYCOTHIONE SMILE CC([O-])=N[C@@H](CSSC[C@H](N=C(C)[O-])C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-22 +MYCOTHIONE InChI InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/p-4/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23-,24+,25+,26+,27+,28+,29-,30-,33+,34+/m0/s1 C34H54N4O24S2 -4 Marvin 26.1 7 2026-09-22 +MYCOTHIONE InChIKey YKSIHFDRGQQOCJ-LHHMOHDTSA-J Marvin 26.1 7 2026-09-22 +MYO-INOSITOL SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +MYO-INOSITOL InChI InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6- C6H12O6 0 Marvin 26.1 7 2026-09-22 +MYO-INOSITOL InChIKey CDAISMWEOUEBRE-GPIVLXJGSA-N Marvin 26.1 7 2026-09-22 +MYO-INOSOSE SMILE O[C@H]1[C@H](O)[C@@H](O)C(=O)[C@@H](O)[C@@H]1O C6H10O6 0 Marvin 26.1 7 2026-09-22 +MYO-INOSOSE InChI InChI=1S/C6H10O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-5,7-11H/t1-,2-,3+,4+,5- C6H10O6 0 Marvin 26.1 7 2026-09-22 +MYO-INOSOSE InChIKey VYEGBDHSGHXOGT-HYFGLKJPSA-N Marvin 26.1 7 2026-09-22 +MYRICETIN SMILE OC1=C(Oc2cc([O-])cc(O)c2C1=O)c1cc(O)c(O)c(O)c1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +MYRICETIN InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H/p-1 C15H9O8 -1 Marvin 26.1 7 2026-09-22 +MYRICETIN InChIKey IKMDFBPHZNJCSN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Maackiain SMILE Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 C16H12O5 0 Marvin 26.1 7 2026-09-22 +Maackiain InChI InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2 C16H12O5 0 Marvin 26.1 7 2026-09-22 +Maackiain InChIKey HUKSJTUUSUGIDC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Malonamoyl-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(N)=O C17H29N4O10PR2S 0 Marvin 26.1 7 2026-09-22 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CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H]1O C70H116N2O56 -2 Marvin 26.1 7 2026-09-22 +Mannosyl9-Nacetylglucosaminyl2 InChI InChI=1S/C70H118N2O56/c1-14(82)71-27-38(93)52(23(10-80)110-60(27)107)121-61-28(72-15(2)83)39(94)53(24(11-81)118-61)122-66-51(106)55(124-69-59(46(101)35(90)21(8-78)116-69)128-70-58(45(100)34(89)22(9-79)117-70)127-65-49(104)42(97)31(86)18(5-75)113-65)37(92)26(120-66)12-108-62-50(105)54(123-68-57(44(99)33(88)20(7-77)115-68)126-64-48(103)41(96)30(85)17(4-74)112-64)36(91)25(119-62)13-109-67-56(43(98)32(87)19(6-76)114-67)125-63-47(102)40(95)29(84)16(3-73)111-63/h16-70,73-81,84-107H,3-13H2,1-2H3,(H,71,82)(H,72,83)/p-2/t16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59+,60?,61+,62+,63-,64-,65-,66+,67+,68-,69-,70-/m1/s1 C70H116N2O56 -2 Marvin 26.1 7 2026-09-22 +Mannosyl9-Nacetylglucosaminyl2 InChIKey DINOPBPYOCMGGD-VEDJBHDQSA-L Marvin 26.1 7 2026-09-22 +Mannosylinositol-phosphorylceramides SMILE OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*])[C@@H](O)[C@@H](O)[C@@H]1O C16H27NO16PR2 -1 Marvin 26.1 7 2026-09-22 +Mannuronate SMILE O[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Mannuronate InChI InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1/t2-,3-,4+,5+/m1/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Mannuronate InChIKey IAJILQKETJEXLJ-MBMOQRBOSA-M Marvin 26.1 7 2026-09-22 +Marinolic-Acids SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C25H40O8R -1 Marvin 26.1 7 2026-09-22 +Marinoloyl-Coa SMILE C[C@H](O)[C@H](C)\C=C\C[C@H]1CO[C@@H](C([*])C(\C)=C\C(=O)OCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C46H72N7O23P3RS -3 Marvin 26.1 7 2026-09-22 +MbtD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Me-CoM SMILE CSCCS([O-])(=O)=O C3H7O3S2 -1 Marvin 26.1 7 2026-09-22 +Me-CoM InChI InChI=1S/C3H8O3S2/c1-7-2-3-8(4,5)6/h2-3H2,1H3,(H,4,5,6)/p-1 C3H7O3S2 -1 Marvin 26.1 7 2026-09-22 +Me-CoM InChIKey FGMRHOCVEPGURB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Medicagenate-Monoglucosides SMILE OC[C@@H]1OC(O[*])[C@@H](O)[C@H](O)[C@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Medicarpin SMILE COc1ccc2C3COc4cc(O)ccc4C3Oc2c1 C16H14O4 0 Marvin 26.1 7 2026-09-22 +Medicarpin InChI InChI=1S/C16H14O4/c1-18-10-3-5-11-13-8-19-14-6-9(17)2-4-12(14)16(13)20-15(11)7-10/h2-7,13,16-17H,8H2,1H3 C16H14O4 0 Marvin 26.1 7 2026-09-22 +Medicarpin InChIKey NSRJSISNDPOJOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Medium-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CCCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H42N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-2-Methyl-Fatty-Acids SMILE CC(CCCC[*])C([O-])=O C7H12O2R -1 Marvin 26.1 7 2026-09-22 +Medium-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCCCC[*] C6H10O2R -1 Marvin 26.1 7 2026-09-22 +Medium-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCC[*] C22H37N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)CCC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C28H44N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCC[*] C27H42N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C27H42N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Medium-Chain-Acyl-Ethyl-Esters SMILE CCOC(=O)CCCCC[*] C8H15O2R 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Aldehydes SMILE [*]C=O CHOR 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Alkanes SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Carboxylates SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Esters SMILE [*]COC([*])=O C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +Medium-Chain-Primary-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Medium-chain-fatty-acids SMILE [O-]C(=O)CCCCC[*] C6H10O2R -1 Marvin 26.1 7 2026-09-22 +Membrane-PX-Carboxypeptidase-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C9H12N3O4R3 0 Marvin 26.1 7 2026-09-22 +Menaquinols SMILE C\C(C[*])=C/Cc1c(C)c(O)c2ccccc2c1O C16H17O2R 0 Marvin 26.1 7 2026-09-22 +Menaquinones SMILE C\C(C[*])=C/CC1=C(C)C(=O)c2ccccc2C1=O C16H15O2R 0 Marvin 26.1 7 2026-09-22 +Menthones SMILE CC(C)C1CCC(C)CC1=O C10H18O 0 Marvin 26.1 7 2026-09-22 +Menthones InChI InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +Menthones InChIKey NFLGAXVYCFJBMK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Mercapturates SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3RS -1 Marvin 26.1 7 2026-09-22 +Meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C17H29N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Metarhodopsin-Rh1 SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3R2 2 Marvin 26.1 7 2026-09-22 +Metarhodopsins-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2R2 2 Marvin 26.1 7 2026-09-22 +Metarhodopsins-Rh1-II SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=[NH+]/CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3R2 2 Marvin 26.1 7 2026-09-22 +Methanofurans SMILE [NH3+]Cc1cc(COc2ccc(CCNC(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O)cc2)co1 C24H31N4O8R 0 Marvin 26.1 7 2026-09-22 +Methionine-synthase-cob-I-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15PR2 0 Marvin 26.1 7 2026-09-22 +Methionine-synthase-cob-II-alamins SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C68H96CoN16O15PR2 1 Marvin 26.1 7 2026-09-22 +Methoxybenzenes SMILE COc1c([*])c([*])c([*])c([*])c1[*] C7H3OR5 0 Marvin 26.1 7 2026-09-22 +Methoxymalonyl-ACP SMILE CO[C@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H29N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +Methyl-Cobalt-III-Corrinoid-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methyl-Coenzyme-M-Reductase-Arg SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Methyl-Coenzyme-M-Reductase-C5m-Arg SMILE C[C@@H](CC[C@H]([NH2+][*])C([*])=O)NC(N)=[NH2+] C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Methyl-Coenzyme-M-Reductase-Glycine SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +Methyl-Coenzyme-M-Reductase-Thioglycines SMILE [*][NH2+]CC([*])=S C2H4NR2S 1 Marvin 26.1 7 2026-09-22 +Methyl-Farnesoates SMILE COC(=O)C=C(C)CCC=C(C)CCC=C(C)C C16H26O2 0 Marvin 26.1 7 2026-09-22 +Methyl-Farnesoates InChI InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3 C16H26O2 0 Marvin 26.1 7 2026-09-22 +Methyl-Farnesoates InChIKey NWKXNIPBVLQYAB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Methyl-Jasmonates SMILE CC\C=C/CC1C(CC(=O)OC)CCC1=O C13H20O3 0 Marvin 26.1 7 2026-09-22 +Methyl-Jasmonates InChI InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4- C13H20O3 0 Marvin 26.1 7 2026-09-22 +Methyl-Jasmonates InChIKey GEWDNTWNSAZUDX-PLNGDYQASA-N Marvin 26.1 7 2026-09-22 +Methyl-MtoC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methyl-esterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17R2 0 Marvin 26.1 7 2026-09-22 +Methyl-esters SMILE COC([*])=O C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Methyl-thioethers SMILE CS[*] CH3RS 0 Marvin 26.1 7 2026-09-22 +Methylarsenite-Arsenite-Methyltranferase SMILE SC[C@H]([NH2+][*])C(=O)O[*].C[As](SC[C@H](N[*])C(=O)O[*])SC[C@H](N[*])C(=O)O[*] C10H17AsN3O6R6S3 1 Marvin 26.1 7 2026-09-22 +Methylated-DNA SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Methylated-DNA-Bases SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Methylated-MtbC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MtgC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MtmC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MtpC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MtqC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MtsB-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-MttC-Proteins SMILE C1(C)=C2[N+]3=C(C=C4[N+]5=C([C@H](C4(C)C)CCC(N)=O)C(C)=C4[C@](C)(CCC(=O)NC[C@@H](C)O)[C@@H](CC(N)=O)[C@@H]6[C@@]7([N+]([Co-3]35([n+]3c[nH]cc3C[C@H]([NH2+][*])C([*])=O)(C)N46)=C1[C@H]([C@]7(C)CC(N)=O)CCC(N)=O)C)[C@H]([C@]2(C)CC(N)=O)CCC(N)=O C55H83CoN14O9R2 2 Marvin 26.1 7 2026-09-22 +Methylated-corrinoid-Fe-S-Proteins SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O.COc1ccc2n(cnc2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]457C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O)[C@H]1O C68H98CoN16O16PR2 2 Marvin 26.1 7 2026-09-22 +Methylated-methyl-acceptors SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Methylcyclopropyl-dihydro-thiazole-4-carboxyl-PCP SMILE C[C@H]1C[C@H]1C1=NC(CS1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H35N4O9PR2S2 0 Marvin 26.1 7 2026-09-22 +Methylesterified-homogalacturonan SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H]([C@H]([*])[C@H](O)[C@H]1O)C([O-])=O C19H24O17R2 -2 Marvin 26.1 7 2026-09-22 +Methylhexadecanoates SMILE CCCCCCCCCCCCCCCC(=O)OC C17H34O2 0 Marvin 26.1 7 2026-09-22 +Methylhexadecanoates InChI InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-16H2,1-2H3 C17H34O2 0 Marvin 26.1 7 2026-09-22 +Methylhexadecanoates InChIKey FLIACVVOZYBSBS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Methylketones SMILE CC(=O)C[*] C3H5OR 0 Marvin 26.1 7 2026-09-22 +Methylmalonyl-CoA SMILE CC(C([O-])=O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +Methylmalonyl-CoA InChI InChI=1S/C25H40N7O19P3S/c1-12(23(37)38)24(39)55-7-6-27-14(33)4-5-28-21(36)18(35)25(2,3)9-48-54(45,46)51-53(43,44)47-8-13-17(50-52(40,41)42)16(34)22(49-13)32-11-31-15-19(26)29-10-30-20(15)32/h10-13,16-18,22,34-35H,4-9H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t12?,13-,16-,17-,18+,22-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +Methylmalonyl-CoA InChIKey MZFOKIKEPGUZEN-FBMOWMAESA-H Marvin 26.1 7 2026-09-22 +Methylphenols SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Metridin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +MftA-C-Terminal-GVY SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N[C@@H](Cc1ccc(O)cc1)C([O-])=O C16H22N3O5R 0 Marvin 26.1 7 2026-09-22 +MftA-GV-Decarboxylated-Y SMILE CC(C)[C@H](NC(=O)C[NH2+][*])C(=O)N\C=C\c1ccc(O)cc1 C15H21N3O3R 1 Marvin 26.1 7 2026-09-22 +MftA-GV-Tyramine-Crosslink SMILE CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1NC(=O)C[NH2+][*] C15H21N3O3R 1 Marvin 26.1 7 2026-09-22 +Minor-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COP([O-])(=O)O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]7O)[C@H]6NC(C)=O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C87H141N12O66P4R -6 Marvin 26.1 7 2026-09-22 +Mithramycin-Intermediate-I SMILE CC(=O)CC(=O)CC(=O)CC(=O)c1c(O)cc(O)cc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H44N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +Mitochondrial-tRNA-PseudoUridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Mitochondrial-tRNA-Pseudouridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Mitochondrial-tRNA-Uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Mitochondrial-tRNA-Uridines-27-28 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Mitogen-Activated-Protein-Kinase-L-Thr SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2R2 1 Marvin 26.1 7 2026-09-22 +Mixed-alpha-14-alpha-13-glucans SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]7CO)O[C@@H]6CO)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@H](CO)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C48H81O41R 0 Marvin 26.1 7 2026-09-22 +Mixed-alpha-14-alpha-16-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +MmpE-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +Mnm5Se2U-containing-tRNAs SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=[Se])NC1=O C11H16N3O11P2R2Se -1 Marvin 26.1 7 2026-09-22 +MnmA-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +MnmA-Sulfanyl-Cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Mo-bis-MGD-Chaperone-Cys-Persulfide SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Mo-bis-MGD-Chaperone-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Modified-Galacturonans SMILE O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H]([*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O[C@@H]1[*])C([O-])=O C18H21O17R2 -3 Marvin 26.1 7 2026-09-22 +Mollu-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Mono-Rhamnolipids SMILE C[C@@H]1O[C@@H](O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O)[C@H](O)[C@H]1O C14H21O9R2 -1 Marvin 26.1 7 2026-09-22 +Monoamines SMILE [*]C[NH2+]C[*] C2H6NR2 1 Marvin 26.1 7 2026-09-22 +Monobranched-Heptadecenoyl-BryB-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H58N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +Monocarboxylates SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Monocarboxylic-Acid-Amides SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +Monogalactosylceramide-Sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11RS -1 Marvin 26.1 7 2026-09-22 +Monoglucosyl-Caldarchaetidylinositols SMILE OC[C@H]1O[C@@H](OC[C@@H]2CO[*]O[C@H](COP([O-])(=O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)CO[*]O2)[C@H](O)[C@@H](O)[C@@H]1O C18H32O19PR2 -1 Marvin 26.1 7 2026-09-22 +Monoterpenol-Acetate-Esters SMILE CC(=O)O[*] C2H3O2R 0 Marvin 26.1 7 2026-09-22 +Monoterpenol-phosphates SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +Monoterpenyl-Diphosphates SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2R -2 Marvin 26.1 7 2026-09-22 +MtbC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +MtmC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +MtqC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +MtsB-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +MttC-Proteins SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-4]346[n+]2c[nH]cc2C[C@H]([NH2+][*])C([*])=O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C54H80CoN14O9R2 1 Marvin 26.1 7 2026-09-22 +Mucin-type-glycans SMILE CC(=O)N[C@H]1[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@H](CO[*])[C@H](O)[C@@H]1O[*] C11H16N2O7R5 1 Marvin 26.1 7 2026-09-22 +Muco-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Muconate SMILE [O-]C(=O)C=CC=CC([O-])=O C6H4O4 -2 Marvin 26.1 7 2026-09-22 +Muconate InChI InChI=1S/C6H6O4/c7-5(8)3-1-2-4-6(9)10/h1-4H,(H,7,8)(H,9,10)/p-2 C6H4O4 -2 Marvin 26.1 7 2026-09-22 +Muconate InChIKey TXXHDPDFNKHHGW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +MupA-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O14PR2S 0 Marvin 26.1 7 2026-09-22 +MupH-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)CC(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H55N3O16PR2S -1 Marvin 26.1 7 2026-09-22 +MupJ-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H53N3O15PR2S -1 Marvin 26.1 7 2026-09-22 +MupK-Product SMILE C[C@H](O)[C@H](C)\C=C\C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H](O)C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H54N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +MupU-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)[C@@H]1O C40H66N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +MupW-Product SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C31H52N3O15PR2S 0 Marvin 26.1 7 2026-09-22 +Muricholates SMILE C[C@H](CCC([*])=O)[C@H]1CC[C@H]2[C@@H]3C(O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H39O4R 0 Marvin 26.1 7 2026-09-22 +MxcF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Mycaminose SMILE C[C@@H](O)[C@@H](O)[C@@H]([C@@H](O)C=O)[NH+](C)C C8H18NO4 1 Marvin 26.1 7 2026-09-22 +Mycaminose InChI InChI=1S/C8H17NO4/c1-5(11)8(13)7(9(2)3)6(12)4-10/h4-8,11-13H,1-3H3/p+1/t5-,6+,7-,8-/m1/s1 C8H18NO4 1 Marvin 26.1 7 2026-09-22 +Mycaminose InChIKey IJUPCLYLISRDRA-ULAWRXDQSA-O Marvin 26.1 7 2026-09-22 +Mycinopyranose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1OC C8H16O5 0 Marvin 26.1 7 2026-09-22 +Mycinopyranose InChI InChI=1S/C8H16O5/c1-4-5(9)6(11-2)7(12-3)8(10)13-4/h4-10H,1-3H3/t4-,5-,6-,7-,8?/m1/s1 C8H16O5 0 Marvin 26.1 7 2026-09-22 +Mycinopyranose InChIKey SXWBIRCAXZNEGK-RTRLPJTCSA-N Marvin 26.1 7 2026-09-22 +Mycobacterial-Arabinogalactans SMILE OC[C@H]1O[C@@H](O[*])[C@@H](O)[C@@H]1O C5H9O5R 0 Marvin 26.1 7 2026-09-22 +Mycocerosic-Acids SMILE C[C@H](C[C@H](C)C[C@H]([*])CCCCCCCCCCCCC[*])C[C@@H](C)C([O-])=O C24H45O2R2 -1 Marvin 26.1 7 2026-09-22 +Mycocerosyl-CoA SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C46H80N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Mycocerosyl-adenylate SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)C[C@H]([*])CCCCCCCCCCCCC[*] C34H58N5O8PR2 0 Marvin 26.1 7 2026-09-22 +Mycofactocin-C-Terminal-G SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Mycofactocinols SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(O)=C1O C19H26NO8R 0 Marvin 26.1 7 2026-09-22 +Mycofactocinones SMILE CC1(C)C(Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3O)cc2)NC(=O)C1=O C19H24NO8R 0 Marvin 26.1 7 2026-09-22 +Mycoketide-Phosphates SMILE C[C@@H](CCCCC[*])CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP([O-])([O-])=O C30H60O4PR -2 Marvin 26.1 7 2026-09-22 +Mycoketides SMILE C[C@H](CCCO)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCCC[*] C30H61OR 0 Marvin 26.1 7 2026-09-22 +Mycolipanoic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C([O-])=O C26H50O2R -1 Marvin 26.1 7 2026-09-22 +Mycolipanoyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H82N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Mycolipanoyl-MSL3 SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H75N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Mycolipenic-Acids SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C([O-])=O C26H48O2R -1 Marvin 26.1 7 2026-09-22 +Mycolipenyl-CoA SMILE C[C@@H](CCCCCCCCCCCCCCCCC[*])C[C@H](C)\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C47H80N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Mycoredoxin-Dithiol SMILE SC[C@H]([NH2+][*])C(=O)[*][NH2+][C@@H](CS)C([*])=O C6H12N2O2R3S2 2 Marvin 26.1 7 2026-09-22 +Mycoredoxin-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Mycoredoxin-disulfide SMILE [*][NH2+][C@H]1CSSC[C@H](N[*]C1=O)C([*])=O C6H9N2O2R3S2 1 Marvin 26.1 7 2026-09-22 +Mycothiol-mycoredoxin-mixed-disulfides SMILE CC(=O)N[C@@H](CSSC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C20H34N3O13R2S2 1 Marvin 26.1 7 2026-09-22 +Myelin-L-arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Myelin-N-o-methyl-arginines SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Myristoyl-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Myristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Myristoylated-Glycine-in-Proteins SMILE CCCCCCCCCCCCCC(=O)NCC([*])=O C16H30NO2R 0 Marvin 26.1 7 2026-09-22 +Myxochelin SMILE Oc1cccc(C(=O)NCCCC[C@@H](C[*])NC(=O)c2cccc(O)c2O)c1O C20H23N2O6R 0 Marvin 26.1 7 2026-09-22 +N-23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNC(=O)c1cccc(O)c1O C27H43N5O12PR2S 1 Marvin 26.1 7 2026-09-22 +N-23-DIHYDROXYBENZOYL-L-SERINE SMILE OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +N-23-DIHYDROXYBENZOYL-L-SERINE InChI InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)/p-1/t6-/m0/s1 C10H10NO6 -1 Marvin 26.1 7 2026-09-22 +N-23-DIHYDROXYBENZOYL-L-SERINE InChIKey VDTYHTVHFIIEIL-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +N-3-epoxysuccinamoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)[C@@H]1O[C@H]1C(N)=O C21H36N6O12PR2S 1 Marvin 26.1 7 2026-09-22 +N-34-DICHLOROPHENYLMALONATE SMILE [O-]C(=O)CC([O-])=[NH+]c1ccc(Cl)c(Cl)c1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +N-34-DICHLOROPHENYLMALONATE InChI InChI=1S/C9H7Cl2NO3/c10-6-2-1-5(3-7(6)11)12-8(13)4-9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)/p-1 C9H6Cl2NO3 -1 Marvin 26.1 7 2026-09-22 +N-34-DICHLOROPHENYLMALONATE InChIKey JEFJREKVJYACNK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID SMILE NC(=[NH2+])NCCCC\N=C(/O)\C=C\c1ccc(O)cc1 C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChI InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/p+1/b8-5+ C14H21N4O2 1 Marvin 26.1 7 2026-09-22 +N-4-GUANIDINOBUTYL-4-HYDROXYCINNAMAMID InChIKey AKIHYQWCLCDMMI-VMPITWQZSA-O Marvin 26.1 7 2026-09-22 +N-4-aminobutylidene-eIF5A-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3OR2 3 Marvin 26.1 7 2026-09-22 +N-4-aminobutylidene-enzyme-lysine SMILE [NH3+]CCC\C=[NH+]/CCCC[C@H]([NH2+][*])C([*])=O C10H22N3OR2 3 Marvin 26.1 7 2026-09-22 +N-5-PHOSPHORIBOSYL-ANTHRANILATE SMILE O[C@H]1[C@@H](O)[C@H](Nc2ccccc2C([O-])=O)O[C@@H]1COP([O-])([O-])=O C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-5-PHOSPHORIBOSYL-ANTHRANILATE InChI InChI=1S/C12H16NO9P/c14-9-8(5-21-23(18,19)20)22-11(10(9)15)13-7-4-2-1-3-6(7)12(16)17/h1-4,8-11,13-15H,5H2,(H,16,17)(H2,18,19,20)/p-3/t8-,9-,10-,11-/m1/s1 C12H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-5-PHOSPHORIBOSYL-ANTHRANILATE InChIKey PMFMJXPRNJUYMB-GWOFURMSSA-K Marvin 26.1 7 2026-09-22 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY SMILE CC(C)[C@@H](N=C([O-])[C@H](CS)N=C([O-])CCC[C@H]([NH3+])C([O-])=O)C([O-])=O C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChI InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/p-3/t8-,9-,11+/m0/s1 C14H22N3O6S -3 Marvin 26.1 7 2026-09-22 +N-5S-5-AMINO-5-CARBOXYPENTANOYL-L-CY InChIKey BYEIJZFKOAXBBV-ATZCPNFKSA-K Marvin 26.1 7 2026-09-22 +N-6-AMINOHEXANOYL-6-AMINOHEXANOATE SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +N-6-AMINOHEXANOYL-6-AMINOHEXANOATE InChI 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InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-5 C8H12NO12P2 -5 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-1-6-P InChIKey WBYIPZVSBSKNQR-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-1-P SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-1-P InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-1-P InChIKey FZLJPEPAYPUMMR-FMDGEEDCSA-K Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-16-BIS-P SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP([O-])([O-])=O)OC1OP([O-])([O-])=O C8H12NO12P2 -5 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-16-BIS-P InChI InChI=1S/C8H17NO12P2/c1-3(10)9-5-7(12)6(11)4(2-19-22(13,14)15)20-8(5)21-23(16,17)18/h4-8,11-12H,2H2,1H3,(H,9,10)(H2,13,14,15)(H2,16,17,18)/p-5/t4-,5-,6-,7-,8?/m1/s1 C8H12NO12P2 -5 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-16-BIS-P InChIKey WBYIPZVSBSKNQR-RTRLPJTCSA-I Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-6-P SMILE CC([O-])=N[C@H]1C(O)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]1O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-6-P InChI InChI=1S/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-3/t4-,5-,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINE-6-P InChIKey BRGMHAYQAZFZDJ-RTRLPJTCSA-K Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINYL-13-BETA-D-GALAC SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINYL-ETCETERA-GLUCOSY SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-GLUCOSAMINYL-POLYRIBITOL-PHO SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OCC(O)C(O)C(O)COP([O-])(=O)OC(O)C(O)C(O)C(O)COP([O-])(=O)OC(O)C(O)C(O)C(O)COP([O-])(=O)O[*] C23H44NO29P3R -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-D-MANNOSAMINE SMILE CC([O-])=N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 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2026-09-22 +N-ACETYL-D-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-GFCCVEGCSA-M Marvin 26.1 7 2026-09-22 +N-ACETYL-ETCETERA-GALACTOSAMINYL-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H]1O C33H54N4O22R3 1 Marvin 26.1 7 2026-09-22 +N-ACETYL-ETCETERA-LIPOPOLYSACCHARIDE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-GLUTAMYL-P SMILE CC([O-])=N[C@@H](CCC(=O)OP([O-])([O-])=O)C([O-])=O C7H8NO8P -4 Marvin 26.1 7 2026-09-22 +N-ACETYL-GLUTAMYL-P InChI InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/p-4/t5-/m0/s1 C7H8NO8P -4 Marvin 26.1 7 2026-09-22 +N-ACETYL-GLUTAMYL-P InChIKey FCVIHFVSXHOPSW-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE SMILE CC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChI InChI=1S/C9H13NO6/c1-5(11)10-6(8(13)14)3-2-4-7(12)9(15)16/h6H,2-4H2,1H3,(H,10,11)(H,13,14)(H,15,16)/p-3/t6-/m0/s1 C9H10NO6 -3 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-2-AMINO-6-OXO-PIMELATE InChIKey RVHKMLVNOXVQRH-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +N-ACETYL-L-24-DIAMINOBUTANOATE SMILE CC(O)=NCC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-24-DIAMINOBUTANOATE InChI InChI=1S/C6H12N2O3/c1-4(9)8-3-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-24-DIAMINOBUTANOATE InChIKey YLZRFVZUZIJABA-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +N-ACETYL-L-LYSINE SMILE CC([O-])=N[C@@H](CCCCC[NH3+])C([O-])=O C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-LYSINE InChI InChI=1S/C9H18N2O3/c1-7(12)11-8(9(13)14)5-3-2-4-6-10/h8H,2-6,10H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1 C9H17N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-L-LYSINE InChIKey UIQZVXSKIBLUPN-QMMMGPOBSA-M Marvin 26.1 7 2026-09-22 +N-ACETYL-NEURAMINATE-9P SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)COP([O-])([O-])=O)C([O-])=O C11H16NO12P -4 Marvin 26.1 7 2026-09-22 +N-ACETYL-NEURAMINATE-9P InChI InChI=1S/C11H20NO12P/c1-4(13)12-7-5(14)2-11(19,10(17)18)24-9(7)8(16)6(15)3-23-25(20,21)22/h5-9,14-16,19H,2-3H2,1H3,(H,12,13)(H,17,18)(H2,20,21,22)/p-4/t5-,6+,7+,8+,9+,11-/m0/s1 C11H16NO12P -4 Marvin 26.1 7 2026-09-22 +N-ACETYL-NEURAMINATE-9P InChIKey SQMNIXJSBCSNCI-PFQGKNLYSA-J Marvin 26.1 7 2026-09-22 +N-ACETYL-O-ACETYLNEURAMINATE SMILE CC(=O)OCC(O)C(O)C1OC(O)(CC(O)C1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +N-ACETYL-O-ACETYLNEURAMINATE InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2 C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +N-ACETYL-O-ACETYLNEURAMINATE InChIKey NYWZBRWKDRMPAS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +N-ACETYL-SEROTONIN SMILE CC(O)=NCCc1c[nH]c2ccc(O)cc12 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-SEROTONIN InChI InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +N-ACETYL-SEROTONIN InChIKey MVAWJSIDNICKHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHAN SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHAN InChI InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1/t12-/m0/s1 C13H13N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHAN InChIKey DZTHIGRZJZPRDV-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHANAMIDE SMILE CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C([O-])=N C13H14N3O2 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHANAMIDE InChI InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/p-1/t12-/m0/s1 C13H14N3O2 -1 Marvin 26.1 7 2026-09-22 +N-ACETYL-TRYPTOPHANAMIDE InChIKey HNGIZKAMDMBRKJ-LBPRGKRZSA-M Marvin 26.1 7 2026-09-22 +N-ACETYLANTHRANILATE SMILE CC([O-])=[NH+]c1ccccc1C([O-])=O C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYLANTHRANILATE InChI InChI=1S/C9H9NO3/c1-6(11)10-8-5-3-2-4-7(8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)/p-1 C9H8NO3 -1 Marvin 26.1 7 2026-09-22 +N-ACETYLANTHRANILATE InChIKey QSACCXVHEVWNMX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-ACETYLARYLAMINE SMILE CC([O-])=[NH+]c1ccccc1 C8H9NO 0 Marvin 26.1 7 2026-09-22 +N-ACETYLARYLAMINE InChI InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) C8H9NO 0 Marvin 26.1 7 2026-09-22 +N-ACETYLARYLAMINE InChIKey FZERHIULMFGESH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-ACETYLD-D-MANNOSAMINE-1P SMILE CC([O-])=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYLD-D-MANNOSAMINE-1P InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5+,6-,7-,8?/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-ACETYLD-D-MANNOSAMINE-1P InChIKey FZLJPEPAYPUMMR-ZTVVOAFPSA-K Marvin 26.1 7 2026-09-22 +N-ACETYLINDOXYL SMILE CC(=O)n1cc([O-])c2ccccc12 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +N-ACETYLINDOXYL InChI InChI=1S/C10H9NO2/c1-7(12)11-6-10(13)8-4-2-3-5-9(8)11/h2-6,13H,1H3/p-1 C10H8NO2 -1 Marvin 26.1 7 2026-09-22 +N-ACETYLINDOXYL InChIKey NNJXIAOPPYUVAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-ACETYLISATIN SMILE CC(=O)N1C(=O)C(=O)c2ccccc12 C10H7NO3 0 Marvin 26.1 7 2026-09-22 +N-ACETYLISATIN InChI InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3 C10H7NO3 0 Marvin 26.1 7 2026-09-22 +N-ACETYLISATIN InChIKey LPGDEHBASRKTDG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-ACETYLNEURAMINATE SMILE CC([O-])=N[C@@H]1[C@@H](O)CC(O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +N-ACETYLNEURAMINATE InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11?/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +N-ACETYLNEURAMINATE InChIKey SQVRNKJHWKZAKO-LUWBGTNYSA-L Marvin 26.1 7 2026-09-22 +N-ACETYLNEURAMINATE-GLYCOSIDES SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9R -1 Marvin 26.1 7 2026-09-22 +N-ACETYLNEURAMINYL-ETCETERA-GLUCOSYLCERA SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H111N4O39R -2 Marvin 26.1 7 2026-09-22 +N-ACETYLPHENYLETHYLAMINE SMILE CC(O)=NCCc1ccccc1 C10H13NO 0 Marvin 26.1 7 2026-09-22 +N-ACETYLPHENYLETHYLAMINE InChI InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12) C10H13NO 0 Marvin 26.1 7 2026-09-22 +N-ACETYLPHENYLETHYLAMINE InChIKey MODKMHXGCGKTLE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-ACYL-D-AMINO-ACID SMILE [O-]C(=O)[C@@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-ACYL-D-ASPARTATE SMILE [O-]C(=O)C[C@@H](NC([*])=O)C([O-])=O C5H4NO5R -2 Marvin 26.1 7 2026-09-22 +N-ACYL-D-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([*])=O)C([O-])=O C6H6NO5R -2 Marvin 26.1 7 2026-09-22 +N-ACYL-L-AMINO-ACID SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-ALPHA-ACETYLORNITHINE SMILE CC([O-])=N[C@@H](CCC[NH3+])C([O-])=O C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ALPHA-ACETYLORNITHINE InChI InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/p-1/t6-/m0/s1 C7H13N2O3 -1 Marvin 26.1 7 2026-09-22 +N-ALPHA-ACETYLORNITHINE InChIKey JRLGPAXAGHMNOL-LURJTMIESA-M Marvin 26.1 7 2026-09-22 +N-Ac-DON-DON-Carrier-Proteins SMILE CC(=O)N[C@@H](CCC(=O)C=[N+]=N)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H36N6O11PR2S 1 Marvin 26.1 7 2026-09-22 +N-Ac-L-Met-L-Lys-Membrane-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-alanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C([*])=O C10H17N2O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-asparaginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-asparginyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C([*])=O C11H18N3O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-aspartyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C11H16N2O5RS -1 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-glutaminyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C([*])=O C12H20N3O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-glutamyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C12H18N2O5RS -1 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-isoleucyl-Protein SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C([*])=O C13H23N2O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-leucyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C([*])=O C13H23N2O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-lysyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCC[NH3+])C([*])=O C13H25N3O3RS 1 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-phenylalanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C([*])=O C16H21N2O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-seryl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C([*])=O C10H17N2O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-threonyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H]([C@@H](C)O)C([*])=O C11H19N2O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-tryptophanyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C([*])=O C18H22N3O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-tyrosinyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C([*])=O C16H21N2O4RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-L-methionyl-L-valyl-Protein SMILE CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C(C)C)C([*])=O C12H21N2O3RS 0 Marvin 26.1 7 2026-09-22 +N-Ac-N-terminal-L-valine SMILE CC(C)[C@H](NC(C)=O)C([*])=O C7H12NO2R 0 Marvin 26.1 7 2026-09-22 +N-Acetoxy-Arylamines SMILE CC(=O)ONc1c([*])c([*])c([*])c([*])c1[*] C8H4NO2R5 0 Marvin 26.1 7 2026-09-22 +N-Acetyl-2-Arylethylamines SMILE CC(=O)NCC[*] C4H8NOR 0 Marvin 26.1 7 2026-09-22 +N-Acetyl-Amino-Acids SMILE CC(=O)N[C@@H]([*])C([O-])=O C4H5NO3R -1 Marvin 26.1 7 2026-09-22 +N-Acetyl-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)OC1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +N-Acetyl-DL-Serine SMILE OCC(NC([O-])=O)C([O-])=O C4H5NO5 -2 Marvin 26.1 7 2026-09-22 +N-Acetyl-DL-Serine InChI InChI=1S/C4H7NO5/c6-1-2(3(7)8)5-4(9)10/h2,5-6H,1H2,(H,7,8)(H,9,10)/p-2 C4H5NO5 -2 Marvin 26.1 7 2026-09-22 +N-Acetyl-DL-Serine InChIKey CXTTUMKHXPLNLZ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +N-Acetyl-Lipoprotein SMILE CC(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C10H12NO6R3S 0 Marvin 26.1 7 2026-09-22 +N-Acetyl-alpha-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)C(CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +N-Acetyl-beta-D-Hexosaminides SMILE CC(=O)NC1C(O)C(O)[C@@H](CO)O[C@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +N-Acetylarylalkylamines SMILE CC(=O)N[*] C2H4NOR 0 Marvin 26.1 7 2026-09-22 +N-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3R -1 Marvin 26.1 7 2026-09-22 +N-Acyl-1-lyso-PE SMILE OC[C@H](COP([O-])(=O)OCCNC([*])=O)OC([*])=O C7H11NO8PR2 -1 Marvin 26.1 7 2026-09-22 +N-Acyl-2-lyso-PE SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCCNC([*])=O C7H11NO8PR2 -1 Marvin 26.1 7 2026-09-22 +N-Acyl-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-Acyl-Peptides SMILE [*][C@H](NC(=O)[C@H]([*])NC([*])=O)C([*])=O C5H4N2O3R4 0 Marvin 26.1 7 2026-09-22 +N-Acylated-Aliphatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-Acylated-Amino-Acids SMILE [O-]C(=O)C([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-Acylated-Aromatic-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-Acylated-N-Hydroxy-Lysine SMILE [NH3+][C@@H](CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*])C([O-])=O C19H35N2O4R 0 Marvin 26.1 7 2026-09-22 +N-Acylethanolamines SMILE OCCNC([*])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-Acylphosphatidylethanolamines SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](COC([*])=O)OC([*])=O C8H10NO9PR3 -1 Marvin 26.1 7 2026-09-22 +N-Acylsphingosine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +N-Acyltaurines SMILE [O-]S(=O)(=O)CCNC([*])=O C3H5NO4RS -1 Marvin 26.1 7 2026-09-22 +N-Alkylglycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +N-Alpha-Acetylated-Amino-Acids SMILE CC(=O)NC([*])C([O-])=O C4H5NO3R -1 Marvin 26.1 7 2026-09-22 +N-Alpha-Acetylated-N-terminal-Amino-Acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2R2 0 Marvin 26.1 7 2026-09-22 +N-Alpha-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-Ara-Ethanolamine-Plasmalogen SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C28H43NO8PR2 -1 Marvin 26.1 7 2026-09-22 +N-Arachidonoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C26H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-HYDROXYANTHRANILATE SMILE Oc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-HYDROXYANTHRANILATE InChI InChI=1S/C14H11NO4/c16-10-6-7-11(14(18)19)12(8-10)15-13(17)9-4-2-1-3-5-9/h1-8,16H,(H,15,17)(H,18,19)/p-1 C14H10NO4 -1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-HYDROXYANTHRANILATE InChIKey OZOUTQJDMGSCPN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-METHOXYANTHRANILATE SMILE COc1ccc(C([O-])=O)c(c1)[NH+]=C([O-])c1ccccc1 C15H12NO4 -1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-METHOXYANTHRANILATE InChI InChI=1S/C15H13NO4/c1-20-11-7-8-12(15(18)19)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-9H,1H3,(H,16,17)(H,18,19)/p-1 C15H12NO4 -1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-4-METHOXYANTHRANILATE InChIKey NZSBJWOTLHVBNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C([O-])=O C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE InChI InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1 C13H18N4O3 0 Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE InChIKey RSYYQCDERUOEFI-SNVBAGLBSA-N Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE-4-NITROANILIDE SMILE NC(=[NH2+])NCCC[C@@H](N=C(O)c1ccccc1)C(=O)Nc1ccc(cc1)[N+]([O-])=O C19H23N6O4 1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE-4-NITROANILIDE InChI InChI=1S/C19H22N6O4/c20-19(21)22-12-4-7-16(24-17(26)13-5-2-1-3-6-13)18(27)23-14-8-10-15(11-9-14)25(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,23,27)(H,24,26)(H4,20,21,22)/p+1/t16-/m1/s1 C19H23N6O4 1 Marvin 26.1 7 2026-09-22 +N-BENZOYL-D-ARGININE-4-NITROANILIDE InChIKey RKDYKIHMFYAPMZ-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +N-BROMOSUCCINIMIDE SMILE BrN1C(=O)CCC1=O C4H4BrNO2 0 Marvin 26.1 7 2026-09-22 +N-BROMOSUCCINIMIDE InChI InChI=1S/C4H4BrNO2/c5-6-3(7)1-2-4(6)8/h1-2H2 C4H4BrNO2 0 Marvin 26.1 7 2026-09-22 +N-BROMOSUCCINIMIDE InChIKey PCLIMKBDDGJMGD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-BUTYLATE SMILE CCSC(=O)N(CC(C)C)CC(C)C C11H23NOS 0 Marvin 26.1 7 2026-09-22 +N-BUTYLATE InChI InChI=1S/C11H23NOS/c1-6-14-11(13)12(7-9(2)3)8-10(4)5/h9-10H,6-8H2,1-5H3 C11H23NOS 0 Marvin 26.1 7 2026-09-22 +N-BUTYLATE InChIKey BMTAFVWTTFSTOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-D-PHENYLGLYCINE SMILE [O-]C(=O)CN(C([O-])=[NH2+])c1ccccc1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O3/c10-9(14)11(6-8(12)13)7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,14)(H,12,13)/p-1 C9H9N2O3 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-D-PHENYLGLYCINE InChIKey RKYHFLJACVNDIB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE SMILE Oc1ccc(cc1)[C@@H](NC([O-])=[NH2+])C([O-])=O C9H9N2O4 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C9H10N2O4/c10-9(15)11-7(8(13)14)5-1-3-6(12)4-2-5/h1-4,7,12H,(H,13,14)(H3,10,11,15)/p-1/t7-/m1/s1 C9H9N2O4 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYL-P-HYDROXY-D-PHENYLGLYCINE InChIKey GSHIDXLOTQDUAV-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +N-CARBAMOYLCADAVERINE SMILE [NH3+]CCCCCNC([O-])=[NH2+] C6H16N3O 1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLCADAVERINE InChI InChI=1S/C6H15N3O/c7-4-2-1-3-5-9-6(8)10/h1-5,7H2,(H3,8,9,10)/p+1 C6H16N3O 1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLCADAVERINE InChIKey BBIWNJLSQRLGTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +N-CARBAMOYLDIAMINOPROPANE SMILE [NH3+]CCCNC([O-])=[NH2+] C4H12N3O 1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLDIAMINOPROPANE InChI InChI=1S/C4H11N3O/c5-2-1-3-7-4(6)8/h1-3,5H2,(H3,6,7,8)/p+1 C4H12N3O 1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLDIAMINOPROPANE InChIKey MXURTTXZWPAHAH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +N-CARBAMOYLGLYCINE SMILE [O-]C(=O)CNC([O-])=[NH2+] C3H5N2O3 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLGLYCINE InChI InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)/p-1 C3H5N2O3 -1 Marvin 26.1 7 2026-09-22 +N-CARBAMOYLGLYCINE InChIKey KZVRXPPUJQRGFN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-CARBAMYL-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC([O-])=[NH2+])C([O-])=O C6H8N2O5 -2 Marvin 26.1 7 2026-09-22 +N-CARBAMYL-L-GLUTAMATE InChI InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/p-2/t3-/m0/s1 C6H8N2O5 -2 Marvin 26.1 7 2026-09-22 +N-CARBAMYL-L-GLUTAMATE InChIKey LCQLHJZYVOQKHU-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +N-CYCLOHEXYLFORMAMIDE SMILE [O-]C=NC1CCCCC1 C7H12NO -1 Marvin 26.1 7 2026-09-22 +N-CYCLOHEXYLFORMAMIDE InChI InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)/p-1 C7H12NO -1 Marvin 26.1 7 2026-09-22 +N-CYCLOHEXYLFORMAMIDE InChIKey SWGXDLRCJNEEGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-Carbamoyl-D-Amino-Acids SMILE NC(=O)N[C@H]([*])C([O-])=O C3H4N2O3R -1 Marvin 26.1 7 2026-09-22 +N-Carbamoyl-L-Amino-Acids SMILE NC(=O)N[C@@H]([*])C([O-])=O C3H4N2O3R -1 Marvin 26.1 7 2026-09-22 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE SMILE [NH3+]C(CCCN=C([O-])CP(O)([O-])=O)C([O-])=O C7H13N2O6P -2 Marvin 26.1 7 2026-09-22 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChI InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/p-2 C7H13N2O6P -2 Marvin 26.1 7 2026-09-22 +N-DELTA-PHOSPHONOACETYL-L-ORNITHINE InChIKey FCIHAQFHXJOLIF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +N-DESULFOHEPARIN SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C12H17NO17R2S2 -2 Marvin 26.1 7 2026-09-22 +N-EE-PIPEROYL-PIPERIDINE SMILE O=C(\C=C\C=C\c1ccc2OCOc2c1)N1CCCCC1 C17H19NO3 0 Marvin 26.1 7 2026-09-22 +N-EE-PIPEROYL-PIPERIDINE InChI InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ C17H19NO3 0 Marvin 26.1 7 2026-09-22 +N-EE-PIPEROYL-PIPERIDINE InChIKey MXXWOMGUGJBKIW-YPCIICBESA-N Marvin 26.1 7 2026-09-22 +N-ETHYLMALEIMIDE SMILE CCN1C(=O)C=CC1=O C6H7NO2 0 Marvin 26.1 7 2026-09-22 +N-ETHYLMALEIMIDE InChI InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3 C6H7NO2 0 Marvin 26.1 7 2026-09-22 +N-ETHYLMALEIMIDE InChIKey HDFGOPSGAURCEO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-FERULOYLGLYCINE SMILE COc1cc(\C=C\C(\[O-])=N\CC([O-])=O)ccc1O C12H11NO5 -2 Marvin 26.1 7 2026-09-22 +N-FERULOYLGLYCINE InChI InChI=1S/C12H13NO5/c1-18-10-6-8(2-4-9(10)14)3-5-11(15)13-7-12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/p-2/b5-3+ C12H11NO5 -2 Marvin 26.1 7 2026-09-22 +N-FERULOYLGLYCINE InChIKey CLGNQAIRBLDHIN-HWKANZROSA-L Marvin 26.1 7 2026-09-22 +N-FORMIMINO-GLYCINE SMILE [O-]C(=O)CNC=[NH2+] C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +N-FORMIMINO-GLYCINE InChI InChI=1S/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7) C3H6N2O2 0 Marvin 26.1 7 2026-09-22 +N-FORMIMINO-GLYCINE InChIKey LLKCTZRWBHOKFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-FORMIMINO-L-GLUTAMATE SMILE [O-]C(=O)CC[C@H](NC=[NH2+])C([O-])=O C6H9N2O4 -1 Marvin 26.1 7 2026-09-22 +N-FORMIMINO-L-GLUTAMATE InChI InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/t4-/m0/s1 C6H9N2O4 -1 Marvin 26.1 7 2026-09-22 +N-FORMIMINO-L-GLUTAMATE InChIKey NRXIKWMTVXPVEF-BYPYZUCNSA-M Marvin 26.1 7 2026-09-22 +N-FORMYL-N-HYDROXY-AMINOACETATE SMILE ON(CC([O-])=O)C=O C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +N-FORMYL-N-HYDROXY-AMINOACETATE InChI InChI=1S/C3H5NO4/c5-2-4(8)1-3(6)7/h2,8H,1H2,(H,6,7)/p-1 C3H4NO4 -1 Marvin 26.1 7 2026-09-22 +N-FORMYL-N-HYDROXY-AMINOACETATE InChIKey URJHVPKUWOUENU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-FORMYLANTHRANILATE SMILE [O-]C=[NH+]c1ccccc1C([O-])=O C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +N-FORMYLANTHRANILATE InChI InChI=1S/C8H7NO3/c10-5-9-7-4-2-1-3-6(7)8(11)12/h1-5H,(H,9,10)(H,11,12)/p-1 C8H6NO3 -1 Marvin 26.1 7 2026-09-22 +N-FORMYLANTHRANILATE InChIKey LLLPDUXGHXIXIW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-FORMYLKYNURENINE SMILE [NH3+][C@@H](CC(=O)c1ccccc1[NH+]=C[O-])C([O-])=O C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +N-FORMYLKYNURENINE InChI InChI=1S/C11H12N2O4/c12-8(11(16)17)5-10(15)7-3-1-2-4-9(7)13-6-14/h1-4,6,8H,5,12H2,(H,13,14)(H,16,17)/t8-/m0/s1 C11H12N2O4 0 Marvin 26.1 7 2026-09-22 +N-FORMYLKYNURENINE InChIKey BYHJHXPTQMMKCA-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +N-FORMYLMETHIONINE SMILE CSCC[C@H](N=C[O-])C([O-])=O C6H9NO3S -2 Marvin 26.1 7 2026-09-22 +N-FORMYLMETHIONINE InChI InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/p-2/t5-/m0/s1 C6H9NO3S -2 Marvin 26.1 7 2026-09-22 +N-FORMYLMETHIONINE InChIKey PYUSHNKNPOHWEZ-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +N-FormylMethionyl-Peptides SMILE CSCCC(NC=O)C([*])=O C6H10NO2RS 0 Marvin 26.1 7 2026-09-22 +N-Glucosaminyl-AHBA-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)cc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2[NH3+])c1 C27H43N5O14PR2S 1 Marvin 26.1 7 2026-09-22 +N-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C12H19N3O7R3 1 Marvin 26.1 7 2026-09-22 +N-Glycoprotein-M-voltae SMILE C[C@@H](O)[C@H](NC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C([O-])=O C34H50N7O21R2 -1 Marvin 26.1 7 2026-09-22 +N-HYDROXY-2-ACETAMIDOFLUORENE SMILE CC(=O)N(O)c1ccc-2c(Cc3ccccc-23)c1 C15H13NO2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-2-ACETAMIDOFLUORENE InChI InChI=1S/C15H13NO2/c1-10(17)16(18)13-6-7-15-12(9-13)8-11-4-2-3-5-14(11)15/h2-7,9,18H,8H2,1H3 C15H13NO2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-2-ACETAMIDOFLUORENE InChIKey SOKUIEGXJHVFDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-ACETYLAMINONBIPHENYL SMILE CC(=O)N(O)c1ccc(cc1)-c1ccccc1 C14H13NO2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-ACETYLAMINONBIPHENYL InChI InChI=1S/C14H13NO2/c1-11(16)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10,17H,1H3 C14H13NO2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-ACETYLAMINONBIPHENYL InChIKey UNHSJQXRZCIATF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-AMINOBIPHENYL SMILE ONc1ccc(cc1)-c1ccccc1 C12H11NO 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-AMINOBIPHENYL InChI InChI=1S/C12H11NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H C12H11NO 0 Marvin 26.1 7 2026-09-22 +N-HYDROXY-4-AMINOBIPHENYL InChIKey MYVLYOJYVMLSFA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-HYDROXYL-TRYPTAMINE SMILE ONCCc1c[nH]c2ccccc12 C10H12N2O 0 Marvin 26.1 7 2026-09-22 +N-HYDROXYL-TRYPTAMINE InChI InChI=1S/C10H12N2O/c13-12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-13H,5-6H2 C10H12N2O 0 Marvin 26.1 7 2026-09-22 +N-HYDROXYL-TRYPTAMINE InChIKey SNIXRMIHFOIVBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-HYDROXYMETHYLUREA SMILE OCNC([O-])=[NH2+] C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXYMETHYLUREA InChI InChI=1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6) C2H6N2O2 0 Marvin 26.1 7 2026-09-22 +N-HYDROXYMETHYLUREA InChIKey VGGLHLAESQEWCR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-Hydroxy-Arylamines SMILE ONc1c([*])c([*])c([*])c([*])c1[*] C6H2NOR5 0 Marvin 26.1 7 2026-09-22 +N-ISOPROPYLAMMELIDE SMILE CC(C)N=C1N=C([O-])[N-]C([O-])=[NH+]1 C6H8N4O2 -2 Marvin 26.1 7 2026-09-22 +N-ISOPROPYLAMMELIDE InChI InChI=1S/C6H9N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H2-,7,8,9,10,11,12)/q-1/p-1 C6H9N4O2 -1 Marvin 26.1 7 2026-09-22 +N-ISOPROPYLAMMELIDE InChIKey ZGMWWNMTITYPTK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-Linoleoyl-1-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Linoleoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Linoleoyl-PE SMILE CCCCC\C=C/C\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H41NO9PR2 -1 Marvin 26.1 7 2026-09-22 +N-METHYL-HISTAMINE SMILE Cn1c[nH+]c(CC[NH3+])c1 C6H13N3 2 Marvin 26.1 7 2026-09-22 +N-METHYL-HISTAMINE InChI InChI=1S/C6H11N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2-3,7H2,1H3/p+2 C6H13N3 2 Marvin 26.1 7 2026-09-22 +N-METHYL-HISTAMINE InChIKey FHQDWPCFSJMNCT-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +N-METHYL-N-CARBAMOYL-D-ALANINE SMILE CC(N(C)C([O-])=[NH2+])C([O-])=O C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +N-METHYL-N-CARBAMOYL-D-ALANINE InChI InChI=1S/C5H10N2O3/c1-3(4(8)9)7(2)5(6)10/h3H,1-2H3,(H2,6,10)(H,8,9)/p-1 C5H9N2O3 -1 Marvin 26.1 7 2026-09-22 +N-METHYL-N-CARBAMOYL-D-ALANINE InChIKey PSXXKGJXVFZKFB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL SMILE C[NH+]1CCc2ccccc2C1Cc1ccccc1 C17H20N 1 Marvin 26.1 7 2026-09-22 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChI InChI=1S/C17H19N/c1-18-12-11-15-9-5-6-10-16(15)17(18)13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3/p+1 C17H20N 1 Marvin 26.1 7 2026-09-22 +N-METHYL-RS-TETRAHYDROBENZYLISOQUINOL InChIKey VKRKVLLLTIHDEF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +N-METHYLANILINE SMILE CNc1ccccc1 C7H9N 0 Marvin 26.1 7 2026-09-22 +N-METHYLANILINE InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3 C7H9N 0 Marvin 26.1 7 2026-09-22 +N-METHYLANILINE InChIKey AFBPFSWMIHJQDM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-METHYLANTHRANILOYL-COA SMILE CNc1ccccc1C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +N-METHYLANTHRANILOYL-COA InChI InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-5/t18-,21-,22-,23+,27-/m1/s1 C29H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +N-METHYLANTHRANILOYL-COA InChIKey DYCZFHXLKCLDQL-SXQYHYLKSA-I Marvin 26.1 7 2026-09-22 +N-METHYLARGININE SMILE CNC(=[NH2+])NCCC[C@H]([NH3+])C([O-])=O C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +N-METHYLARGININE InChI InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/p+1/t5-/m0/s1 C7H17N4O2 1 Marvin 26.1 7 2026-09-22 +N-METHYLARGININE InChIKey NTNWOCRCBQPEKQ-YFKPBYRVSA-O Marvin 26.1 7 2026-09-22 +N-METHYLHEXANAMIDE SMILE CCCCCC([O-])=[NH+]C C7H15NO 0 Marvin 26.1 7 2026-09-22 +N-METHYLHEXANAMIDE InChI InChI=1S/C7H15NO/c1-3-4-5-6-7(9)8-2/h3-6H2,1-2H3,(H,8,9) C7H15NO 0 Marvin 26.1 7 2026-09-22 +N-METHYLHEXANAMIDE InChIKey RSPBQSYWXAROOO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-METHYLHYDANTOIN SMILE CN1CC([O-])=NC1=O C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +N-METHYLHYDANTOIN InChI InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)/p-1 C4H5N2O2 -1 Marvin 26.1 7 2026-09-22 +N-METHYLHYDANTOIN InChIKey RHYBFKMFHLPQPH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-METHYLHYDROXYLAMINE SMILE CNO CH5NO 0 Marvin 26.1 7 2026-09-22 +N-METHYLHYDROXYLAMINE InChI InChI=1S/CH5NO/c1-2-3/h2-3H,1H3 CH5NO 0 Marvin 26.1 7 2026-09-22 +N-METHYLHYDROXYLAMINE InChIKey CPQCSJYYDADLCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-METHYLPHENYLETHANOLAMINE SMILE C[NH2+]CC(O)c1ccccc1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +N-METHYLPHENYLETHANOLAMINE InChI InChI=1S/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1 C9H14NO 1 Marvin 26.1 7 2026-09-22 +N-METHYLPHENYLETHANOLAMINE InChIKey ZCTYHONEGJTYQV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +N-METHYLTRYPTOPHAN SMILE C[NH2+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +N-METHYLTRYPTOPHAN InChI InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 C12H14N2O2 0 Marvin 26.1 7 2026-09-22 +N-METHYLTRYPTOPHAN InChIKey CZCIKBSVHDNIDH-NSHDSACASA-N Marvin 26.1 7 2026-09-22 +N-Malonyl-L-Cysteine-S-Conjugate SMILE [O-]C(=O)CC(=O)N[C@@H](CS[*])C([O-])=O C6H6NO5RS -2 Marvin 26.1 7 2026-09-22 +N-Methyl-D-Amino-Acids SMILE C[NH2+][C@H]([*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-Methyl-L-Amino-Acids SMILE C[NH2+][C@@H]([*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-Methyl-Ornithine-Lipid SMILE C[NH2+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C12H20N2O5R2 0 Marvin 26.1 7 2026-09-22 +N-N-di23-DHB-Lysyl-MxcG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O C34H46N5O15PR2S 0 Marvin 26.1 7 2026-09-22 +N-NITROARGININE SMILE [NH3+][C@@H](CCCNC(=[NH2+])N[N+]([O-])=O)C([O-])=O C6H14N5O4 1 Marvin 26.1 7 2026-09-22 +N-NITROARGININE InChI InChI=1S/C6H13N5O4/c7-4(5(12)13)2-1-3-9-6(8)10-11(14)15/h4H,1-3,7H2,(H,12,13)(H3,8,9,10)/p+1/t4-/m0/s1 C6H14N5O4 1 Marvin 26.1 7 2026-09-22 +N-NITROARGININE InChIKey MRAUNPAHJZDYCK-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +N-O-Diacylethanolamine SMILE [*]C(=O)NCCOC([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +N-Oleoyl-1-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H44NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Oleoyl-2-lyso-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H44NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Oleoyl-PE SMILE CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H43NO9PR2 -1 Marvin 26.1 7 2026-09-22 +N-PANTOTHENOYL-CYSTEINE SMILE CC(C)(CO)C(O)C([O-])=NCCC([O-])=NC(CS)C([O-])=O C12H19N2O6S -3 Marvin 26.1 7 2026-09-22 +N-PANTOTHENOYL-CYSTEINE InChI InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/p-3 C12H19N2O6S -3 Marvin 26.1 7 2026-09-22 +N-PANTOTHENOYL-CYSTEINE InChIKey QSYCTARXWYLMOF-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT SMILE COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChI InChI=1S/C4H13N3O7P2/c1-13-16(11,12)14-3-2-6-4(5)7-15(8,9)10/h2-3H2,1H3,(H,11,12)(H5,5,6,7,8,9,10)/p-2 C4H11N3O7P2 -2 Marvin 26.1 7 2026-09-22 +N-PHOSPHOGUANIDINOETHYL-METHYL-PHOSPHAT InChIKey SKVVAASQKFJYKN-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +N-PHOSPHOLOMBRICINE SMILE [NH3+][C@H](COP([O-])(=O)OCCNC(=[NH2+])NP([O-])([O-])=O)C([O-])=O C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +N-PHOSPHOLOMBRICINE InChI InChI=1S/C6H16N4O9P2/c7-4(5(11)12)3-19-21(16,17)18-2-1-9-6(8)10-20(13,14)15/h4H,1-3,7H2,(H,11,12)(H,16,17)(H5,8,9,10,13,14,15)/p-2/t4-/m1/s1 C6H14N4O9P2 -2 Marvin 26.1 7 2026-09-22 +N-PHOSPHOLOMBRICINE InChIKey QOYUHKALUMVCHB-SCSAIBSYSA-L Marvin 26.1 7 2026-09-22 +N-PRENYLAGMATINE SMILE CC(C)=CCNC(=[NH2+])NCCCC[NH3+] C10H24N4 2 Marvin 26.1 7 2026-09-22 +N-PRENYLAGMATINE InChI InChI=1S/C10H22N4/c1-9(2)5-8-14-10(12)13-7-4-3-6-11/h5H,3-4,6-8,11H2,1-2H3,(H3,12,13,14)/p+2 C10H24N4 2 Marvin 26.1 7 2026-09-22 +N-PRENYLAGMATINE InChIKey VACJHYSOFQSYAC-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +N-Palmitoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C22H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Palmitoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C22H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Palmitoyl-PE SMILE CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C23H41NO9PR2 -1 Marvin 26.1 7 2026-09-22 +N-QUINOLIN-8-YLMETHANESULFONAMI SMILE CS(=O)(=O)[N-]c1cccc2cccnc12 C10H9N2O2S -1 Marvin 26.1 7 2026-09-22 +N-QUINOLIN-8-YLMETHANESULFONAMI InChI InChI=1S/C10H9N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7H,1H3/q-1 C10H9N2O2S -1 Marvin 26.1 7 2026-09-22 +N-QUINOLIN-8-YLMETHANESULFONAMI InChIKey AGIBKJXABOWWIT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE SMILE [O-]C(=O)CCC([O-])=N[C@@H](CCCC(=O)C([O-])=O)C([O-])=O C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChI InChI=1S/C11H15NO8/c13-7(11(19)20)3-1-2-6(10(17)18)12-8(14)4-5-9(15)16/h6H,1-5H2,(H,12,14)(H,15,16)(H,17,18)(H,19,20)/p-4/t6-/m0/s1 C11H11NO8 -4 Marvin 26.1 7 2026-09-22 +N-SUCCINYL-2-AMINO-6-KETOPIMELATE InChIKey SDVXSCSNVVZWDD-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE SMILE [NH3+][C@@H](CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O)C([O-])=O C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChI InChI=1S/C11H18N2O7/c12-6(10(17)18)2-1-3-7(11(19)20)13-8(14)4-5-9(15)16/h6-7H,1-5,12H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/p-3/t6-,7-/m0/s1 C11H15N2O7 -3 Marvin 26.1 7 2026-09-22 +N-SUCCINYLLL-2-6-DIAMINOPIMELATE InChIKey GLXUWZBUPATPBR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +N-SULFOHEPARITIN SMILE O[C@@H]1[C@@H](NS([O-])(=O)=O)[C@@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[*])[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C12H15NO20R2S3 -4 Marvin 26.1 7 2026-09-22 +N-Stearoyl-1-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](CO)OC([*])=O C24H46NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Stearoyl-2-lyso-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C24H46NO8PR -1 Marvin 26.1 7 2026-09-22 +N-Substituted-Amino-Acids SMILE [O-]C(=O)C([*])[NH2+][*] C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +N-Substituted-Aminoacyl-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)C([*])[NH2+][*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H37N12O22P3R3 -1 Marvin 26.1 7 2026-09-22 +N-TETRADECANOYLGLYCYL-PEPTIDE SMILE CCCCCCCCCCCCCC(=O)C(N)C(=O)NC([*])C([O-])=O C18H32N2O4R -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-Perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C(C)[O-] C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-Perosamine InChI InChI=1S/C8H15NO5/c1-3-5(9-4(2)10)6(11)7(12)8(13)14-3/h3,5-8,11-13H,1-2H3,(H,9,10)/p-1/t3-,5-,6+,7+,8?/m1/s1 C8H14NO5 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-Perosamine InChIKey LMIZXKMXHCOVTQ-PDMHJPEASA-M Marvin 26.1 7 2026-09-22 +N-acetyl-D-galactosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-galactosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6+,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-galactosamine InChIKey OVRNDRQMDRJTHS-KEWYIRBNSA-M Marvin 26.1 7 2026-09-22 +N-acetyl-D-glucosamine SMILE CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-glucosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-glucosamine InChIKey OVRNDRQMDRJTHS-RTRLPJTCSA-M Marvin 26.1 7 2026-09-22 +N-acetyl-D-hexosamines SMILE CC([O-])=NC1C(O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-hexosamines InChIKey OVRNDRQMDRJTHS-BKJPEWSUSA-M Marvin 26.1 7 2026-09-22 +N-acetyl-D-mannosamine SMILE CC([O-])=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-mannosamine InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5+,6-,7-,8?/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-D-mannosamine InChIKey OVRNDRQMDRJTHS-ZTVVOAFPSA-M Marvin 26.1 7 2026-09-22 +N-acetyl-a-D-glucosaminyl-glycoproteins SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +N-acetyl-a-D-hexosamine-1-phosphates SMILE CC([O-])=NC1C(O)C(O)[C@@H](CO)O[C@@H]1OP([O-])([O-])=O C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-acetyl-a-D-hexosamine-1-phosphates InChI InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-3/t4-,5?,6?,7?,8-/m1/s1 C8H13NO9P -3 Marvin 26.1 7 2026-09-22 +N-acetyl-a-D-hexosamine-1-phosphates InChIKey FZLJPEPAYPUMMR-YVKWHVBHSA-K Marvin 26.1 7 2026-09-22 +N-acetyl-alpha-D-hexosamines SMILE CC([O-])=NC1[C@@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-alpha-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8+/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-alpha-D-hexosamines InChIKey OVRNDRQMDRJTHS-HOJWEIHESA-M Marvin 26.1 7 2026-09-22 +N-acetyl-beta-D-hexosamines SMILE CC([O-])=NC1[C@H](O)O[C@H](CO)C(O)C1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-beta-D-hexosamines InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5?,6?,7?,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +N-acetyl-beta-D-hexosamines InChIKey OVRNDRQMDRJTHS-YVKWHVBHSA-M Marvin 26.1 7 2026-09-22 +N-acyl-sphingosylphosphorylcholine SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC([*])=O C24H48N2O6PR 0 Marvin 26.1 7 2026-09-22 +N-alpha-Acylated-L-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC([*])=O C3H2NO3R2 -1 Marvin 26.1 7 2026-09-22 +N-arachidonoyl-2-lyso-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC([*])=O C26H42NO8PR -1 Marvin 26.1 7 2026-09-22 +N-arachidonoyl-PE SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C27H41NO9PR2 -1 Marvin 26.1 7 2026-09-22 +N-demethylansamitocins SMILE CO[C@@H]1\C=C\C=C(C)\Cc2cc(NC(=O)C[C@H](OC([*])=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)NC(=O)O3)c(Cl)c(OC)c2 C28H34ClN2O9R 0 Marvin 26.1 7 2026-09-22 +N-desmethyl-pyochelin-PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CS[C@@H](N1)[C@H]1CSC(=N1)c1ccccc1O C27H38N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +N-fatty-acyl-N-hydroxy-L-lysine-MbtE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCN(O)C(=O)\C=C/CCCCCCCCCC[*] C33H60N5O11PR3S 1 Marvin 26.1 7 2026-09-22 +N-formyl-D-perosamine SMILE C[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1N=C[O-] C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +N-formyl-D-perosamine InChI InChI=1S/C7H13NO5/c1-3-4(8-2-9)5(10)6(11)7(12)13-3/h2-7,10-12H,1H3,(H,8,9)/p-1/t3-,4-,5+,6+,7?/m1/s1 C7H12NO5 -1 Marvin 26.1 7 2026-09-22 +N-formyl-D-perosamine InChIKey KAJHPVUZWACAHM-BWSJPXOBSA-M Marvin 26.1 7 2026-09-22 +N-formyl-L-methionyl-tRNAfmet SMILE CSCC[C@H](NC=O)C(=O)O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]3O)N3C=CC(N)=NC3=O)O[C@H]([C@@H]2O)N2C=CC(N)=NC2=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C34H44N12O23P3RS -2 Marvin 26.1 7 2026-09-22 +N-glycolyl-D-mannosamine SMILE OC[C@H]1OC(O)[C@@H](N=C([O-])CO)[C@@H](O)[C@@H]1O C8H14NO7 -1 Marvin 26.1 7 2026-09-22 +N-glycolyl-D-mannosamine InChI InChI=1S/C8H15NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-8,10-11,13-15H,1-2H2,(H,9,12)/p-1/t3-,5+,6-,7-,8?/m1/s1 C8H14NO7 -1 Marvin 26.1 7 2026-09-22 +N-glycolyl-D-mannosamine InChIKey KSWRTSFNOKOHBE-YLRIPHBZSA-M Marvin 26.1 7 2026-09-22 +N-homo-methionine SMILE CS[*]CC[C@H]([NH3+])C([O-])=O C5H11NO2RS 0 Marvin 26.1 7 2026-09-22 +N-hydroxy-L-lysyl-MbtF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CCCCNO C20H39N5O10PR2S 1 Marvin 26.1 7 2026-09-22 +N-hydroxy-n-homo-methionine SMILE CS[*]CC[C@H](NO)C([O-])=O C5H10NO3RS -1 Marvin 26.1 7 2026-09-22 +N-hydroxylated-Amino-Acids SMILE O[NH2+]C([*])C([O-])=O C2H4NO3R 0 Marvin 26.1 7 2026-09-22 +N-methyl-DL-aspartate SMILE C[NH2+]C(CC([O-])=O)C([O-])=O C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +N-methyl-DL-aspartate InChI InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1 C5H8NO4 -1 Marvin 26.1 7 2026-09-22 +N-methyl-DL-aspartate InChIKey HOKKHZGPKSLGJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +N-methyl-N-terminal-APS-PK-protein SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3R2 2 Marvin 26.1 7 2026-09-22 +N-methyl-Phe-Type-IV-Prepillins SMILE C[NH2+][C@@H](Cc1ccccc1)C([*])=O C10H13NOR 1 Marvin 26.1 7 2026-09-22 +N-methyl-carbamate-esters SMILE CNC(=O)O[*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +N-methyl-terminal-PPK SMILE C[NH+]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H31N4O3R 2 Marvin 26.1 7 2026-09-22 +N-methyl-terminal-XPK SMILE C[NH2+][C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C15H28N4O3R2 2 Marvin 26.1 7 2026-09-22 +N-methylated-Amino-Acids SMILE C[NH2+]C([*])C([O-])=O C3H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-myristoyl-lysine-in-protein SMILE CCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C20H39N2O2R2 1 Marvin 26.1 7 2026-09-22 +N-palmitoylglycoproteins SMILE CCCCCCCCCCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C22H43N2O2R2 1 Marvin 26.1 7 2026-09-22 +N-pentasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C35H50N2O30R2 -2 Marvin 26.1 7 2026-09-22 +N-stearoyl-PE SMILE CCCCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C25H45NO9PR2 -1 Marvin 26.1 7 2026-09-22 +N-sulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H12NO8S -1 Marvin 26.1 7 2026-09-22 +N-sulfo-D-glucosamine InChI InChI=1S/C6H13NO8S/c8-1-2-4(9)5(10)3(6(11)15-2)7-16(12,13)14/h2-11H,1H2,(H,12,13,14)/p-1/t2-,3-,4-,5-,6?/m1/s1 C6H12NO8S -1 Marvin 26.1 7 2026-09-22 +N-sulfo-D-glucosamine InChIKey PRDZVHCOEWJPOB-IVMDWMLBSA-M Marvin 26.1 7 2026-09-22 +N-terminal-APS-PK-protein SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3R2 2 Marvin 26.1 7 2026-09-22 +N-terminal-Amino-Acids SMILE [NH3+][C@@H]([*])C([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-Proline SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NOR 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-Serine SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2R 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-Serine-Histone-H2A SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2R 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-Serine-Histone-H4 SMILE [NH3+][C@@H](CO)C([*])=O C3H7NO2R 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NOR 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-alanine-sulfenate SMILE [NH3+][C@@H](CSO)C([*])=O C3H7NO2RS 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NORS 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-cysteine-sulfinate SMILE [NH3+][C@@H](CS([O-])=O)C([*])=O C3H6NO3RS 0 Marvin 26.1 7 2026-09-22 +N-terminal-L-cysteine-sulfonate SMILE [NH3+][C@@H](CS([O-])(=O)=O)C([*])=O C3H6NO4RS 0 Marvin 26.1 7 2026-09-22 +N-terminal-L-leucyl-L-aspartyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([*])=O C10H17N2O4R 0 Marvin 26.1 7 2026-09-22 +N-terminal-L-leucyl-L-glutamyl-Protein SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CCC([O-])=O)C([*])=O C11H19N2O4R 0 Marvin 26.1 7 2026-09-22 +N-terminal-L-phenylalanine SMILE [NH3+][C@@H](Cc1ccccc1)C([*])=O C9H11NOR 1 Marvin 26.1 7 2026-09-22 +N-terminal-L-valine SMILE CC(C)[C@H]([NH3+])C([*])=O C5H11NOR 1 Marvin 26.1 7 2026-09-22 +N-terminal-Met-Tubulin SMILE CSCC[C@H]([NH3+])C([*])=O C5H11NORS 1 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-Serine SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-Serine-Histone-2A SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-Serine-Histone-4 SMILE CC(=O)N[C@@H](CO)C([*])=O C5H8NO3R 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-alanine SMILE C[C@H](NC(C)=O)C([*])=O C5H8NO2R 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-cysteine SMILE CC(=O)N[C@@H](CS)C([*])=O C5H8NO2RS 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-L-methionyl-Protein SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2RS 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-Ac-glycine SMILE CC(=O)NCC([*])=O C4H6NO2R 0 Marvin 26.1 7 2026-09-22 +N-terminal-N-alpha-acetyl-L-amino-acid SMILE CC(=O)N[C@@H]([*])C([*])=O C4H5NO2R2 0 Marvin 26.1 7 2026-09-22 +N-terminal-NAc-L-methionyl-Tubulin SMILE CSCC[C@H](NC(C)=O)C([*])=O C7H12NO2RS 0 Marvin 26.1 7 2026-09-22 +N-terminal-PPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C([*])=O C16H29N4O3R 2 Marvin 26.1 7 2026-09-22 +N-terminal-XPK SMILE [NH3+]CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C[*])C([*])=O C14H26N4O3R2 2 Marvin 26.1 7 2026-09-22 +N-terminal-asparagine SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2R 1 Marvin 26.1 7 2026-09-22 +N-terminal-glycine SMILE [NH3+]CC([*])=O C2H5NOR 1 Marvin 26.1 7 2026-09-22 +N-terminal-specific-UCP-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +N-terminal-ubiquitinyl-proteins SMILE [*][NH2+]CC(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +N-tetrasaccharide-protein-H-volcanii SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2C([O-])=O)O[C@@H]1C([O-])=O C29H40N2O25R2 -2 Marvin 26.1 7 2026-09-22 +N1-ACETYLSPERMINE SMILE CC(O)=NCCC[NH2+]CCCC[NH2+]CCC[NH3+] C12H31N4O 3 Marvin 26.1 7 2026-09-22 +N1-ACETYLSPERMINE InChI InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/p+3 C12H31N4O 3 Marvin 26.1 7 2026-09-22 +N1-ACETYLSPERMINE InChIKey GUNURVWAJRRUAV-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +N1-ETHYLADENINE-IN-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +N1-METHYLADENINE SMILE Cn1cnc2ncnc2c1N C6H7N5 0 Marvin 26.1 7 2026-09-22 +N1-METHYLADENINE InChI InChI=1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,7H2,1H3 C6H7N5 0 Marvin 26.1 7 2026-09-22 +N1-METHYLADENINE InChIKey HPZMWTNATZPBIH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +N1-METHYLADENINE-RNA SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +N1-MeAdenine57-MeAdenine58-tRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=CN(C)C4=[NH2+])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C22H28N10O16P3R2 -1 Marvin 26.1 7 2026-09-22 +N1-Methyl-N3-aminocarboxypropyl-pseudoU-rRNAs SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N(CC[C@H]([NH3+])C([O-])=O)C1=O C14H19N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +N1-Methyladenine-containing-rRNAs SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +N1-Methylguanine-containing-23S-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +N1-Methylguanine-containing-rRNAs SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +N1-methylguanine2535-in-23S-rRNA SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +N1-methylpseudouridine-in-rRNA SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +N2-8-dimethyladenine-containing-rRNAs SMILE Cc1nc2c(N)[nH+]c(C)nc2n1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H16N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +N2-ACETYL-ALPHA-AMIN SMILE CC([O-])=N[C@@H](CCCC([O-])=O)C([O-])=O C8H10NO5 -3 Marvin 26.1 7 2026-09-22 +N2-ACETYL-ALPHA-AMIN InChI InChI=1S/C8H13NO5/c1-5(10)9-6(8(13)14)3-2-4-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-3/t6-/m0/s1 C8H10NO5 -3 Marvin 26.1 7 2026-09-22 +N2-ACETYL-ALPHA-AMIN InChIKey FTTGAAZKBNZDCZ-LURJTMIESA-K Marvin 26.1 7 2026-09-22 +N2-ACETYLGENTAMICIN-C1A SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H]([NH3+])[C@@H](O[C@H]3O[C@H](C[NH3+])CC[C@H]3N=C(C)[O-])[C@@H]2O)OC[C@]1(C)O C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +N2-ACETYLGENTAMICIN-C1A InChI InChI=1S/C21H41N5O8/c1-9(27)26-13-5-4-10(7-22)32-19(13)33-16-11(23)6-12(24)17(14(16)28)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/p+3/t10-,11-,12+,13+,14-,15+,16+,17-,18+,19+,20+,21-/m0/s1 C21H44N5O8 3 Marvin 26.1 7 2026-09-22 +N2-ACETYLGENTAMICIN-C1A InChIKey RLGSXXMFPPOROB-JOYMZIHVSA-Q Marvin 26.1 7 2026-09-22 +N2-MALONYL-D-TRYPTOPHAN SMILE [O-]C(=O)CC([O-])=N[C@H](Cc1c[nH]c2ccccc12)C([O-])=O C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +N2-MALONYL-D-TRYPTOPHAN InChI InChI=1S/C14H14N2O5/c17-12(6-13(18)19)16-11(14(20)21)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/p-3/t11-/m1/s1 C14H11N2O5 -3 Marvin 26.1 7 2026-09-22 +N2-MALONYL-D-TRYPTOPHAN InChIKey OVEAWSPZRGBTSS-LLVKDONJSA-K Marvin 26.1 7 2026-09-22 +N2-MethylGuanines-containing-23SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +N2-Methyladenine-containing-rRNAs SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +N2-Methylguanine-containing-16SrRNAs SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +N2-SUCCINYLGLUTAMATE SMILE [O-]C(=O)CC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +N2-SUCCINYLGLUTAMATE InChI InChI=1S/C9H13NO7/c11-6(2-4-8(14)15)10-5(9(16)17)1-3-7(12)13/h5H,1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-4/t5-/m0/s1 C9H9NO7 -4 Marvin 26.1 7 2026-09-22 +N2-SUCCINYLGLUTAMATE InChIKey JCNBNOQGFSXOML-YFKPBYRVSA-J Marvin 26.1 7 2026-09-22 +N2-SUCCINYLORNITHINE SMILE [NH3+]CCC[C@H](N=C([O-])CCC([O-])=O)C([O-])=O C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +N2-SUCCINYLORNITHINE InChI InChI=1S/C9H16N2O5/c10-5-1-2-6(9(15)16)11-7(12)3-4-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1 C9H14N2O5 -2 Marvin 26.1 7 2026-09-22 +N2-SUCCINYLORNITHINE InChIKey VWXQFHJBQHTHMK-LURJTMIESA-L Marvin 26.1 7 2026-09-22 +N2ACETYL-ALPHA-NP SMILE CC([O-])=N[C@@H](CCCC(=O)OP([O-])([O-])=O)C([O-])=O C8H10NO8P -4 Marvin 26.1 7 2026-09-22 +N2ACETYL-ALPHA-NP InChI InChI=1S/C8H14NO8P/c1-5(10)9-6(8(12)13)3-2-4-7(11)17-18(14,15)16/h6H,2-4H2,1H3,(H,9,10)(H,12,13)(H2,14,15,16)/p-4/t6-/m0/s1 C8H10NO8P -4 Marvin 26.1 7 2026-09-22 +N2ACETYL-ALPHA-NP InChIKey ZSQUJRWIOUMROC-LURJTMIESA-J Marvin 26.1 7 2026-09-22 +N3-ACETYLGENTAMICIN-C SMILE C[NH2+][C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H]([NH3+])C[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](CC[C@H]3[NH3+])C([*])[NH2+][*])[C@@H]2O)OC[C@]1(C)O C21H43N5O8R2 4 Marvin 26.1 7 2026-09-22 +N3-Acetal-deoxystreptamine-antib SMILE CC(=O)N[C@H]1C[C@@H]([NH3+])C(O[*])[C@@H](O)C1O[*] C8H15N2O4R2 1 Marvin 26.1 7 2026-09-22 +N3-METHYLCYTOSINE SMILE CN1C(=O)NC=CC1=[NH2+] C5H8N3O 1 Marvin 26.1 7 2026-09-22 +N3-METHYLCYTOSINE InChI InChI=1S/C5H7N3O/c1-8-4(6)2-3-7-5(8)9/h2-3,6H,1H3,(H,7,9)/p+1 C5H8N3O 1 Marvin 26.1 7 2026-09-22 +N3-METHYLCYTOSINE InChIKey VLNNGKYCLXDFNC-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +N3-METHYLCYTOSINE-RNA SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N3-Methylated-pseudoU-containing-rRNAs SMILE CN1C(=O)NC=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +N3-Methylcytosine-32-tRNA-Sers SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N3-Methylcytosine-32-tRNA-Thr SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N3-Methyluracil-containing-rRNAs SMILE CN1C(=O)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +N3-O-disulfo-D-glucosamine SMILE OC[C@H]1OC(O)[C@H](NS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]1O C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +N3-O-disulfo-D-glucosamine InChI InChI=1S/C6H13NO11S2/c8-1-2-4(9)5(18-20(14,15)16)3(6(10)17-2)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/p-2/t2-,3-,4-,5-,6?/m1/s1 C6H11NO11S2 -2 Marvin 26.1 7 2026-09-22 +N3-O-disulfo-D-glucosamine InChIKey AJBMJMMLWNUEAC-IVMDWMLBSA-L Marvin 26.1 7 2026-09-22 +N3-OXALYL-L-23-DIAMINOPROPANOATE SMILE [NH3+][C@@H](CNC(=[OH+])C([O-])=O)C([O-])=O C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +N3-OXALYL-L-23-DIAMINOPROPANOATE InChI InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1 C5H8N2O5 0 Marvin 26.1 7 2026-09-22 +N3-OXALYL-L-23-DIAMINOPROPANOATE InChIKey NEEQFPMRODQIKX-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +N3-fumaramoyl-DAP-DdaD SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CNC(=O)\C=C\C(N)=O C21H36N6O11PR2S 1 Marvin 26.1 7 2026-09-22 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InChI=1S/C54H90N6O38/c1-13(67)56-26-37(79)42(22(10-65)87-47(26)60-25(71)5-17(55)48(84)85)94-51-29(59-16(4)70)38(80)43(23(11-66)92-51)95-52-41(83)44(96-54-46(40(82)33(75)21(9-64)91-54)98-50-28(58-15(3)69)36(78)31(73)19(7-62)89-50)34(76)24(93-52)12-86-53-45(39(81)32(74)20(8-63)90-53)97-49-27(57-14(2)68)35(77)30(72)18(6-61)88-49/h17-24,26-47,49-54,61-66,72-83H,5-12,55H2,1-4H3,(H,56,67)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,84,85)/p-5/t17?,18-,19-,20-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39+,40+,41+,42-,43-,44+,45+,46+,47-,49+,50+,51+,52+,53+,54-/m1/s1 C54H85N6O38 -5 Marvin 26.1 7 2026-09-22 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-12 InChIKey UPORYLBXQJDYFC-ICWZTDRPSA-I Marvin 26.1 7 2026-09-22 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-F SMILE 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CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H]([NH2+][*])C([*])=O C59H97N6O41R2 1 Marvin 26.1 7 2026-09-22 +N4-N-ACETYL-BETA-D-GLUCOSAMINYL-XF SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](NC(=O)C[C@H]([NH2+][*])C([*])=O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C65H107N6O45R2 1 Marvin 26.1 7 2026-09-22 +N5-ACYL-L-ORNITHINE SMILE [NH3+][C@@H](CCCNC([*])=O)C([O-])=O C6H11N2O3R 0 Marvin 26.1 7 2026-09-22 +N5-ACYL-L-ORNITHINE-ESTER SMILE [NH3+][C@@H](CCCNC([*])=O)C(=O)O[*] C6H11N2O3R2 1 Marvin 26.1 7 2026-09-22 +N5-Formyl-THF-Glu SMILE NC1=NC(=O)C2=C(NC[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)N2C=O)N1 C20H21N7O6R -1 Marvin 26.1 7 2026-09-22 +N5-Formyl-THF-Glu-N SMILE NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C20H21N7O6R -1 Marvin 26.1 7 2026-09-22 +N5-METHYLGLUTAMINE SMILE CN=C(O)CC[C@H]([NH3+])C([O-])=O C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +N5-METHYLGLUTAMINE InChI InChI=1S/C6H12N2O3/c1-8-5(9)3-2-4(7)6(10)11/h4H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 C6H12N2O3 0 Marvin 26.1 7 2026-09-22 +N5-METHYLGLUTAMINE InChIKey ONXPDKGXOOORHB-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +N6-ACETYLKANAMYCIN-B SMILE CC([O-])=NC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +N6-ACETYLKANAMYCIN-B InChI InChI=1S/C20H39N5O11/c1-5(27)25-3-8-13(29)14(30)11(24)19(33-8)35-17-6(21)2-7(22)18(16(17)32)36-20-15(31)10(23)12(28)9(4-26)34-20/h6-20,26,28-32H,2-4,21-24H2,1H3,(H,25,27)/p+3/t6-,7+,8+,9+,10-,11+,12+,13+,14+,15+,16-,17+,18-,19+,20+/m0/s1 C20H42N5O11 3 Marvin 26.1 7 2026-09-22 +N6-ACETYLKANAMYCIN-B InChIKey JVNRAWAXQAGKBK-HLIGCJFYSA-Q Marvin 26.1 7 2026-09-22 +N6-Alkylaminopurine SMILE [*]Nc1[nH+]cnc2[nH]cnc12 C5H5N5R 1 Marvin 26.1 7 2026-09-22 +N6-Alkylaminopurine-glucoside SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2ncnc(N[*])c12 C11H14N5O5R 0 Marvin 26.1 7 2026-09-22 +N6-L-threonylcarbamoyladenine37-tRNAs SMILE C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C15H17N6O14P2R2 -3 Marvin 26.1 7 2026-09-22 +N6-Methyladenine-U6-snRNA SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +N6-Methyladenine-containing-mRNAs SMILE 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CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H15N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +N6-met-threonylcarbamoyl-A37-tRNAs SMILE C[C@@H](O)[C@H](NC(=O)N(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O)C([O-])=O C16H19N6O14P2R2 -3 Marvin 26.1 7 2026-09-22 +N6N6-Dimethyladenine-Containing-rRNAs SMILE CN(C)c1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C12H15N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +N6N6N6-TRIMETHYL-L-LYSINE SMILE C[N+](C)(C)CCCC[C@H]([NH3+])C([O-])=O C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +N6N6N6-TRIMETHYL-L-LYSINE InChI InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 C9H21N2O2 1 Marvin 26.1 7 2026-09-22 +N6N6N6-TRIMETHYL-L-LYSINE InChIKey MXNRLFUSFKVQSK-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +N7-METHYLGUANINE-IN-DNA SMILE C[n+]1cn([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)c2N=C(N)NC(=O)c12 C21H28N5O20P4R4 -3 Marvin 26.1 7 2026-09-22 +N7-Methylguanine-containing-16SrRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N7-Methylguanine-containing-rRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N7-Methylguanosine-containing-rRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N7-methylGuanine1575-in-18StRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +N8-Methyladenine-containing-rRNAs SMILE 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InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1 C10H16N4O3 0 Marvin 26.1 7 2026-09-22 +NALPHA-GAMMA-L-GLUTAMYLHISTAMINE InChIKey BGNAGOFSEBNIJN-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +NALPHANALPHA-DIMETHYL-L-HISTIDINE SMILE C[NH+](C)[C@@H](Cc1cnc[nH]1)C([O-])=O C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +NALPHANALPHA-DIMETHYL-L-HISTIDINE InChI InChI=1S/C8H13N3O2/c1-11(2)7(8(12)13)3-6-4-9-5-10-6/h4-5,7H,3H2,1-2H3,(H,9,10)(H,12,13)/t7-/m0/s1 C8H13N3O2 0 Marvin 26.1 7 2026-09-22 +NALPHANALPHA-DIMETHYL-L-HISTIDINE InChIKey IMOBSLOLPCWZKQ-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +NALPHANALPHANALPHA-TRIMETHYL-L-H SMILE C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C([O-])=O C9H15N3O2 0 Marvin 26.1 7 2026-09-22 +NALPHANALPHANALPHA-TRIMETHYL-L-H InChI InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/t8-/m0/s1 C9H15N3O2 0 Marvin 26.1 7 2026-09-22 +NALPHANALPHANALPHA-TRIMETHYL-L-H InChIKey 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InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 C27H32O14 0 Marvin 26.1 7 2026-09-22 +NARINGIN InChIKey DFPMSGMNTNDNHN-ZPHOTFPESA-N Marvin 26.1 7 2026-09-22 +NAc-DDD-Actin SMILE CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CC([O-])=O)C([*])=O C14H15N3O10R -3 Marvin 26.1 7 2026-09-22 +NAc-EEE-Actin SMILE CC(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([*])=O C17H21N3O10R -3 Marvin 26.1 7 2026-09-22 +NAc-Glc-Man-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[*][*])[C@H]1O C20H34NO16R2 0 Marvin 26.1 7 2026-09-22 +NAc-glucosaminyl-b-D-mannosyl-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@H](O)[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12R3 1 Marvin 26.1 7 2026-09-22 +NAcMur-4Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C91H147N7O25P2R -3 Marvin 26.1 7 2026-09-22 +NAcMur-5Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2R -3 Marvin 26.1 7 2026-09-22 +NAcMur-Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2R -3 Marvin 26.1 7 2026-09-22 +NAcMur-Peptide-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C31H50N7O15R2 -1 Marvin 26.1 7 2026-09-22 +NAcMur-Peptide-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2R -3 Marvin 26.1 7 2026-09-22 +NBS2 SMILE S.S.[Nb] H4NbS2 0 Marvin 26.1 7 2026-09-22 +NBS2 InChI InChI=1S/Nb.2H2S/h;2*1H2 H4NbS2 0 Marvin 26.1 7 2026-09-22 +NBS2 InChIKey HKLJMLKZFOUJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NCCS SMILE CC1C(CC2N=C(C=O)C(C)=C2CC[*])=NC2=C1C(=O)C(C2C1=NC(CC2NC(=O)C([*])=C2C)=C(C)[C@@H]1CCC([O-])=O)C(=O)O[*] C32H32N4O7R3 -1 Marvin 26.1 7 2026-09-22 +NDP-26-dideoxy-D-threo-4-hexulose SMILE C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-26-dideoxy-L-erythro-4-hexulose SMILE C[C@@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H16O12P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-34-didehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H14O12P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-4-dehydro-26-dideoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C=C(O)C1=O C11H14O12P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-4-dehydro-6-deoxy-D-glucose SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)C1=O C11H16O13P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-HEXOSE SMILE OCC1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)C(O)C(O)C1O C11H18O14P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-L-digitoxose SMILE C[C@@H]1O[C@@H](C[C@@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C11H18O12P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-alpha-D-glucoses SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2R2 -2 Marvin 26.1 7 2026-09-22 +NDP-glucoses SMILE OC[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H]([*])[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C11H18O14P2R2 -2 Marvin 26.1 7 2026-09-22 +NEDD8-Activating-Enzyme-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +NEDD8-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +NEDD8-conjugating-proteins-E2-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +NEOKESTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 +NEOKESTOSE InChI InChI=1S/C18H32O16/c19-1-6-10(24)14(28)17(4-21,32-6)30-3-8-9(23)12(26)13(27)16(31-8)34-18(5-22)15(29)11(25)7(2-20)33-18/h6-16,19-29H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14+,15+,16-,17-,18+/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 +NEOKESTOSE InChIKey HQFMTRMPFIZQJF-OESPXIITSA-N Marvin 26.1 7 2026-09-22 +NEUROSPORENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)CCC=C(C)C C40H58 0 Marvin 26.1 7 2026-09-22 +NEUROSPORENE InChI InChI=1S/C40H58/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-17,19-22,25-31H,13-14,18,23-24,32H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H58 0 Marvin 26.1 7 2026-09-22 +NEUROSPORENE InChIKey ATCICVFRSJQYDV-XILUKMICSA-N Marvin 26.1 7 2026-09-22 +NH42SO4 SMILE [NH4+].[NH4+].[O-]S([O-])(=O)=O H8N2O4S 0 Marvin 26.1 7 2026-09-22 +NH42SO4 InChI InChI=1S/2H3N.H2O4S/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4) H8N2O4S 0 Marvin 26.1 7 2026-09-22 +NH42SO4 InChIKey BFNBIHQBYMNNAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NH4CL SMILE [NH4+]~[Cl-] H4ClN 0 Marvin 26.1 7 2026-09-22 +NH4OH SMILE [NH4+].O H6NO 1 Marvin 26.1 7 2026-09-22 +NH4OH InChI InChI=1S/H3N.H2O/h1H3;1H2/p+1 H6NO 1 Marvin 26.1 7 2026-09-22 +NH4OH InChIKey VHUUQVKOLVNVRT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +NI+2 SMILE [Ni++] Ni 2 Marvin 26.1 7 2026-09-22 +NI+2 InChI InChI=1S/Ni/q+2 Ni 2 Marvin 26.1 7 2026-09-22 +NI+2 InChIKey VEQPNABPJHWNSG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NIACINAMIDE SMILE OC(=N)c1cccnc1 C6H6N2O 0 Marvin 26.1 7 2026-09-22 +NIACINAMIDE InChI InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) C6H6N2O 0 Marvin 26.1 7 2026-09-22 +NIACINAMIDE InChIKey DFPAKSUCGFBDDF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NIACINE SMILE [O-]C(=O)c1cccnc1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +NIACINE InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +NIACINE InChIKey PVNIIMVLHYAWGP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=N C11H13N2O8P -2 Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_NUCLEOTIDE InChI InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p-2/t7-,8-,9-,11-/m1/s1 C11H13N2O8P -2 Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_NUCLEOTIDE InChIKey DAYLJWODMCOQEW-TURQNECASA-L Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_RIBOSE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1cccc(c1)C([O-])=N C11H14N2O5 0 Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_RIBOSE InChI InChI=1S/C11H14N2O5/c12-10(17)6-2-1-3-13(4-6)11-9(16)8(15)7(5-14)18-11/h1-4,7-9,11,14-16H,5H2,(H-,12,17)/t7-,8-,9-,11-/m1/s1 C11H14N2O5 0 Marvin 26.1 7 2026-09-22 +NICOTINAMIDE_RIBOSE InChIKey JLEBZPBDRKPWTD-TURQNECASA-N Marvin 26.1 7 2026-09-22 +NICOTINATE_NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)[n+]1cccc(c1)C([O-])=O C11H12NO9P -2 Marvin 26.1 7 2026-09-22 +NICOTINATE_NUCLEOTIDE InChI InChI=1S/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p-2/t7-,8-,9-,10-/m1/s1 C11H12NO9P -2 Marvin 26.1 7 2026-09-22 +NICOTINATE_NUCLEOTIDE InChIKey JOUIQRNQJGXQDC-ZYUZMQFOSA-L Marvin 26.1 7 2026-09-22 +NICOTINE SMILE C[NH+]1CCC[C@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m0/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +NICOTINE InChIKey SNICXCGAKADSCV-JTQLQIEISA-O Marvin 26.1 7 2026-09-22 +NIFFKOX-MONOMER SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +NIFFKOX-MONOMER InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +NIFFKOX-MONOMER InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +NIFFKRED-MONOMER SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +NIFFKRED-MONOMER InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +NIFFKRED-MONOMER InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +NITRAPYRIN SMILE Clc1cccc(n1)C(Cl)(Cl)Cl C6H3Cl4N 0 Marvin 26.1 7 2026-09-22 +NITRAPYRIN InChI InChI=1S/C6H3Cl4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H C6H3Cl4N 0 Marvin 26.1 7 2026-09-22 +NITRAPYRIN InChIKey DCUJJWWUNKIJPH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITRATE SMILE [O-][N+]([O-])=O NO3 -1 Marvin 26.1 7 2026-09-22 +NITRATE InChI InChI=1S/NO3/c2-1(3)4/q-1 NO3 -1 Marvin 26.1 7 2026-09-22 +NITRATE InChIKey NHNBFGGVMKEFGY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITRIC-OXIDE SMILE [N]=O NO 0 Marvin 26.1 7 2026-09-22 +NITRIC-OXIDE InChI InChI=1S/NO/c1-2 NO 0 Marvin 26.1 7 2026-09-22 +NITRIC-OXIDE InChIKey MWUXSHHQAYIFBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITRITE SMILE ON=O HNO2 0 Marvin 26.1 7 2026-09-22 +NITRITE InChI InChI=1S/HNO2/c2-1-3/h(H,2,3) HNO2 0 Marvin 26.1 7 2026-09-22 +NITRITE InChIKey IOVCWXUNBOPUCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITROGEN-MOLECULE SMILE N#N N2 0 Marvin 26.1 7 2026-09-22 +NITROGEN-MOLECULE InChI InChI=1S/N2/c1-2 N2 0 Marvin 26.1 7 2026-09-22 +NITROGEN-MOLECULE InChIKey IJGRMHOSHXDMSA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITROGEN-OXIDE SMILE O=[N+]=O NO2 1 Marvin 26.1 7 2026-09-22 +NITROGEN-OXIDE InChI InChI=1S/NO2/c2-1-3/q+1 NO2 1 Marvin 26.1 7 2026-09-22 +NITROGEN-OXIDE InChIKey OMBRFUXPXNIUCZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITROSOBENZENE SMILE O=Nc1ccccc1 C6H5NO 0 Marvin 26.1 7 2026-09-22 +NITROSOBENZENE InChI InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H C6H5NO 0 Marvin 26.1 7 2026-09-22 +NITROSOBENZENE InChIKey NLRKCXQQSUWLCH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NITROUS-OXIDE SMILE [N-]=[N+]=O N2O 0 Marvin 26.1 7 2026-09-22 +NITROUS-OXIDE InChI InChI=1S/N2O/c1-2-3 N2O 0 Marvin 26.1 7 2026-09-22 +NITROUS-OXIDE InChIKey GQPLMRYTRLFLPF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NMNH SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CCC(=C1)C([O-])=N C11H14N2O8P -3 Marvin 26.1 7 2026-09-22 +NMNH InChI InChI=1S/C11H17N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1,3-4,7-9,11,14-15H,2,5H2,(H2,12,16)(H2,17,18,19)/p-3/t7-,8-,9-,11-/m1/s1 C11H14N2O8P -3 Marvin 26.1 7 2026-09-22 +NMNH InChIKey XQHMUSRSLNRVGA-TURQNECASA-K Marvin 26.1 7 2026-09-22 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-22 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChI InChI=1S/C96H160N2O17P2/c1-69(2)35-20-36-70(3)37-21-38-71(4)39-22-40-72(5)41-23-42-73(6)43-24-44-74(7)45-25-46-75(8)47-26-48-76(9)49-27-50-77(10)51-28-52-78(11)53-29-54-79(12)55-30-56-80(13)57-31-58-81(14)59-32-60-82(15)61-33-62-83(16)63-34-64-84(17)65-66-110-116(106,107)115-117(108,109)114-96-90(98-86(19)102)93(105)94(88(68-100)112-96)113-95-89(97-85(18)101)92(104)91(103)87(67-99)111-95/h35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,84,87-96,99-100,103-105H,20-34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64-68H2,1-19H3,(H,97,101)(H,98,102)(H,106,107)(H,108,109)/p-4/b70-37+,71-39+,72-41-,73-43-,74-45-,75-47-,76-49-,77-51-,78-53-,79-55-,80-57-,81-59-,82-61-,83-63-/t84?,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-/m1/s1 C96H156N2O17P2 -4 Marvin 26.1 7 2026-09-22 +NN-DIACETYLCHITOBIOSYLDIPHOSPHODOLICHO InChIKey AGKFOAYTTMSUFA-OXWYXBBUSA-J Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE SMILE CN(C)c1ccccc1 C8H11N 0 Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE InChI InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11N 0 Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE InChIKey JLTDJTHDQAWBAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE-N-OXIDE SMILE C[N+](C)([O-])c1ccccc1 C8H11NO 0 Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE-N-OXIDE InChI InChI=1S/C8H11NO/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3 C8H11NO 0 Marvin 26.1 7 2026-09-22 +NN-DIMETHYLANILINE-N-OXIDE InChIKey LKQUDAOAMBKKQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NN-Dimethyl-Ornithine-Lipid SMILE C[NH+](C)CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C13H22N2O5R2 0 Marvin 26.1 7 2026-09-22 +NN-dihydroxy-n-homo-methionine SMILE CS[*]CC[C@H](N(O)O)C([O-])=O C5H10NO4RS -1 Marvin 26.1 7 2026-09-22 +NN-dimethyl-terminal-PPK SMILE C[N+]1(C)CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C18H33N4O3R 2 Marvin 26.1 7 2026-09-22 +NN-dimethyl-terminal-XPK SMILE C[NH+](C)[C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C16H30N4O3R2 2 Marvin 26.1 7 2026-09-22 +NNN-Trimethyl-Ornithine-Lipid SMILE C[N+](C)(C)CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C14H24N2O5R2 0 Marvin 26.1 7 2026-09-22 +NNN-trimethyl-terminal-XPK SMILE C[N+](C)(C)[C@@H](C[*])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH3+])C([*])=O C17H32N4O3R2 2 Marvin 26.1 7 2026-09-22 +NOCARDICIN-A SMILE [NH3+][C@H](CCOc1ccc(cc1)\C(=N/O)\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +NOCARDICIN-A InChI InChI=1S/C23H24N4O9/c24-16(22(31)32)9-10-36-15-7-3-12(4-8-15)18(26-35)20(29)25-17-11-27(21(17)30)19(23(33)34)13-1-5-14(28)6-2-13/h1-8,16-17,19,28,35H,9-11,24H2,(H,25,29)(H,31,32)(H,33,34)/p-2/b26-18+/t16-,17+,19-/m1/s1 C23H22N4O9 -2 Marvin 26.1 7 2026-09-22 +NOCARDICIN-A InChIKey CTNZOGJNVIFEBA-TWTPMLPMSA-L Marvin 26.1 7 2026-09-22 +NOCARDICIN-E SMILE O\N=C(\C(\[O-])=N\[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)/c1ccc(O)cc1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +NOCARDICIN-E InChI InChI=1S/C19H17N3O7/c23-12-5-1-10(2-6-12)15(21-29)17(25)20-14-9-22(18(14)26)16(19(27)28)11-3-7-13(24)8-4-11/h1-8,14,16,23-24,29H,9H2,(H,20,25)(H,27,28)/p-2/b21-15+/t14-,16+/m0/s1 C19H15N3O7 -2 Marvin 26.1 7 2026-09-22 +NOCARDICIN-E InChIKey NMMOYDKOFASOBV-ORWLQXDRSA-L Marvin 26.1 7 2026-09-22 +NONANE-46-DIONE SMILE CCCC(=O)CC(=O)CCC C9H16O2 0 Marvin 26.1 7 2026-09-22 +NONANE-46-DIONE InChI InChI=1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3 C9H16O2 0 Marvin 26.1 7 2026-09-22 +NONANE-46-DIONE InChIKey ZDYWPVCQPUPOJV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +NONAPRENYL-4-HYDROXYBENZOATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(ccc1O)C([O-])=O C52H77O3 -1 Marvin 26.1 7 2026-09-22 +NONAPRENYL-4-HYDROXYBENZOATE InChI InChI=1S/C52H78O3/c1-40(2)19-11-20-41(3)21-12-22-42(4)23-13-24-43(5)25-14-26-44(6)27-15-28-45(7)29-16-30-46(8)31-17-32-47(9)33-18-34-48(10)35-36-49-39-50(52(54)55)37-38-51(49)53/h19,21,23,25,27,29,31,33,35,37-39,53H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,54,55)/p-1/b41-21+,42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+ C52H77O3 -1 Marvin 26.1 7 2026-09-22 +NONAPRENYL-4-HYDROXYBENZOATE InChIKey YKKKMRBEPIZPBH-XWEAJCOCSA-M Marvin 26.1 7 2026-09-22 +NOREPINEPHRINE SMILE [NH3+]C[C@H](O)c1ccc(O)c(O)c1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +NOREPINEPHRINE InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/p+1/t8-/m0/s1 C8H12NO3 1 Marvin 26.1 7 2026-09-22 +NOREPINEPHRINE InChIKey SFLSHLFXELFNJZ-QMMMGPOBSA-O Marvin 26.1 7 2026-09-22 +NORORIENTALINE SMILE COc1cc(CC2[NH2+]CCc3cc(OC)c(O)cc23)ccc1O C18H22NO4 1 Marvin 26.1 7 2026-09-22 +NORORIENTALINE InChI InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3/p+1 C18H22NO4 1 Marvin 26.1 7 2026-09-22 +NORORIENTALINE InChIKey WQTCGADWPORGNB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +NORSPERMIDINE SMILE [NH3+]CCCNCCC[NH3+] C6H19N3 2 Marvin 26.1 7 2026-09-22 +NORSPERMIDINE InChI InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2/p+2 C6H19N3 2 Marvin 26.1 7 2026-09-22 +NORSPERMIDINE InChIKey OTBHHUPVCYLGQO-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +NPRS-Aryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +NRPS-PCP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +NUCLEOSIDE-PHOSPHATE SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +NYSTOSE SMILE OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O C24H42O21 0 Marvin 26.1 7 2026-09-22 +NYSTOSE InChI InChI=1S/C24H42O21/c25-1-8-12(30)16(34)17(35)21(41-8)45-24(20(38)15(33)11(4-28)44-24)7-40-23(19(37)14(32)10(3-27)43-23)6-39-22(5-29)18(36)13(31)9(2-26)42-22/h8-21,25-38H,1-7H2/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17-,18+,19+,20+,21-,22-,23-,24+/m1/s1 C24H42O21 0 Marvin 26.1 7 2026-09-22 +NYSTOSE InChIKey FLDFNEBHEXLZRX-DLQNOBSRSA-N Marvin 26.1 7 2026-09-22 +NaF SMILE [F-].[Na+] FNa 0 Marvin 26.1 7 2026-09-22 +NaF InChI InChI=1S/FH.Na/h1H;/q;+1/p-1 FNa 0 Marvin 26.1 7 2026-09-22 +NaF InChIKey PUZPDOWCWNUUKD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Nannochelin SMILE ON(CCCC[C@H](NC(=O)CC(O)(CC(=O)N[C@@H](CCCCN(O)C(=O)\C=C\c1ccccc1)C(=O)O[*])C([O-])=O)C(=O)O[*])C(=O)\C=C\c1ccccc1 C36H41N4O13R2 -1 Marvin 26.1 7 2026-09-22 +Naringenin SMILE Oc1ccc(cc1)C1CC(=O)c2c(O)cc(O)cc2O1 C15H12O5 0 Marvin 26.1 7 2026-09-22 +Naringenin InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 C15H12O5 0 Marvin 26.1 7 2026-09-22 +Naringenin InChIKey FTVWIRXFELQLPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Nascent-peptidoglycan-dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H214N16O45P2R2 -4 Marvin 26.1 7 2026-09-22 +Neoagaro-oligosaccharides SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H]3CO[C@H]([C@@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H]5CO[C@H]([C@@H]5O)[C@@H]4O)[C@H]3O)[C@@H]2O)[C@H]1O C24H37O19R 0 Marvin 26.1 7 2026-09-22 +Neogala-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Neolacto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C67H115N4O38R 0 Marvin 26.1 7 2026-09-22 +Neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C59H102N3O33R 0 Marvin 26.1 7 2026-09-22 +Neolactooctaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C73H125N4O43R 0 Marvin 26.1 7 2026-09-22 +Neolactopentaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C53H92N3O28R 0 Marvin 26.1 7 2026-09-22 +Neolactotetraosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C45H79N2O23R 0 Marvin 26.1 7 2026-09-22 +Neopterins SMILE OCC(O)C(O)c1cnc2[N-]C(=[NH2+])N=C([O-])c2n1 C9H10N5O4 -1 Marvin 26.1 7 2026-09-22 +Neopterins InChI InChI=1S/C9H10N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H2-,10,11,13,14,18)/q-1 C9H11N5O4 0 Marvin 26.1 7 2026-09-22 +Neopterins InChIKey ZGVMPFVEKWHFKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Neu-23-neolactoheptaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@@]9(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O9)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C84H141N5O51R -1 Marvin 26.1 7 2026-09-22 +Ni-C SMILE *[SH]~[Ni+3]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3H6FeN2NiOR4S4 5 Marvin 26.1 7 2026-09-22 +Ni-R SMILE *[SH]~[Ni+2]12(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])(~[H-]~1)~[S]2* C3H6FeN2NiOR4S4 4 Marvin 26.1 7 2026-09-22 +Ni-SIa SMILE *[SH]~[Ni+2]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3H6FeN2NiOR4S4 5 Marvin 26.1 7 2026-09-22 +NifB SMILE SC[C@H]([NH2+][*])C(=O)[*][*][NH2+][C@@H](CS)C([*])=O C6H12N2O2R4S2 2 Marvin 26.1 7 2026-09-22 +NifB-with-K-cluster SMILE [*]N[C@@H](CS[Fe]12[S-]3[Fe]4S5[Fe]3[S-]1[Fe]5[S-]24)C(=O)[*][*][NH2+][C@@H](CS[Fe]12[S-]3[Fe]4S5[Fe]3[S-]1[Fe]5[S-]24)C([*])=O C6H11Fe8N2O2R4S10 -5 Marvin 26.1 7 2026-09-22 +NifB-with-L-cluster SMILE SC[C@H](N*)C(=O)**N[C@@H](CS[Fe]12S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111)C(*)=O C7H15Fe8N2O2R4S11 0 Marvin 26.1 7 2026-09-22 +NifDK SMILE SC[C@H]([NH2+][*])C(=O)[*][*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C9H14N4O2R4S 2 Marvin 26.1 7 2026-09-22 +NifDK-M-cluster SMILE [O-]C(=O)CCC1(CC([O-])=O)O[Mo]234(OC1=O)S1[Fe]56S[Fe]78S9[Fe]%10(SC[C@H](N*)C(=O)**N[C@@H](Cc%11cncn2%11)C(*)=O)S7[Fe]27S[Fe]%11(S35)S4[Fe]11S[Fe]9(S%102)[C-4]687%111 C17H22Fe7MoN4O9R4S10 -6 Marvin 26.1 7 2026-09-22 +NifEN SMILE NC(=O)C[C@H]([NH2+][*][*]C(=O)[C@H](CS)[NH2+][*][*]C(=O)[C@H](CS)[NH2+][*])C([*])=O C10H19N4O4R6S2 3 Marvin 26.1 7 2026-09-22 +NifEN-L-clutser SMILE NC(=O)C[C@H](N**C(=O)[C@H](CS)N**C(=O)[C@H](CS[Fe]12S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111)N*)C(*)=O C11H21Fe8N4O4R6S11 0 Marvin 26.1 7 2026-09-22 +NifEN-M-cluster SMILE [C@H]1(C(=O)**N[C@H](C(*)=O)CC(=O)N[Mo]2345S6[Fe]78S2[Fe]29S3[Fe]63[C]7226[Fe]7(S%10[Fe]%11(S7[Fe]2(S%11[Fe]6%10S3)S9)SC1)S8)N**C(=O)[C@H](CS)N*.C([O-])(=O)CCC(C(=O)O4)(CC([O-])=O)O5 C18H26Fe7MoN4O11R6S11 -2 Marvin 26.1 7 2026-09-22 +Nigerans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O[*])[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Nitriles SMILE [*]C#N CNR 0 Marvin 26.1 7 2026-09-22 +Nitroalkanes SMILE [O-][N+]([*])=O NO2R 0 Marvin 26.1 7 2026-09-22 +Nitroaromatic-Red-Compounds SMILE O[NH2+]C[*] CH5NOR 1 Marvin 26.1 7 2026-09-22 +Nitrogen-reductases SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Nitrohydrocarbons SMILE [O-][N+]([*])=O NO2R 0 Marvin 26.1 7 2026-09-22 +No-Alkenyl-Thiohydroximate-O-Sulfates SMILE [O-]S(=O)(=O)O\N=C(\[S-])[*] CNO4RS2 -2 Marvin 26.1 7 2026-09-22 +Non-Acetylated-Acetyl-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-Fucosylated-Fucose-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-Galactosylated-Galactose-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-Glucosylated-Glucose-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-Glucur-Glucuronoside-Acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Non-Glutamylated-Glutamyl-Acceptors SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +Non-Glycosylated-sugar-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-Rhamonsylated-Rhamnosyl-Acceptors SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +Non-branched-alkenes SMILE [*]\C=C/[*] C2H2R2 0 Marvin 26.1 7 2026-09-22 +Non-ribosomal-peptide-synthetases SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Nonadeca-Dienoyl-BryC-PKS SMILE COC(=O)\C=C(\C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H](O)\C=C\C(C)(C)C(=O)C\C(C[C@H](O)C[C@@H](O)[C@@H](C)O)=C\C(=O)OC C41H64N3O18PR2S 0 Marvin 26.1 7 2026-09-22 +Nonaketamide-OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(N)=O C33H45N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +Nonaketide-Ansatrienin-PKS SMILE C[C@@H]([C@@H](O)C\C=C\C=C\C=C\[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(\C)=C\CCc1cc(N)cc(O)c1 C39H59N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Nonaoxoicosanoyl-ACPs SMILE CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H46N3O18PR2S 0 Marvin 26.1 7 2026-09-22 +Nor-Co-a-adenyl-cobamides SMILE [C@H]1(CCC(=O)N)C(C2=CC3=[N+]4C(=C(C5=[N+]6[C@]([C@]([C@@H]5CCC(=O)N)(CC(N)=O)C)([C@@H]5N7C8=C(C)C1=[N+]2[Co-3]467([n+]1c2ncnc(N)c2n([C@H]2O[C@H](CO)[C@H]([C@H]2O)OP(OCCNC(=O)CC[C@@]8(C)[C@H]5CC(=O)N)([O-])=O)c1)[*])C)C)[C@]([C@@H]3CCC(=O)N)(CC(N)=O)C)(C)C C57H81CoN16O14PR 0 Marvin 26.1 7 2026-09-22 +NovH-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Nucleobases-in-DNA SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Nucleoside-3-5-bisphosphate SMILE [O-]P([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])([O-])=O C5H6O9P2R2 -4 Marvin 26.1 7 2026-09-22 +Nucleoside-Diphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H8O9P2R2 -2 Marvin 26.1 7 2026-09-22 +Nucleoside-Diphosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C10H20NO9P2R2 -1 Marvin 26.1 7 2026-09-22 +Nucleoside-Monophosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H7O6PR2 -2 Marvin 26.1 7 2026-09-22 +Nucleoside-Triphosphates SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H8O12P3R2 -3 Marvin 26.1 7 2026-09-22 +Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3R2 0 Marvin 26.1 7 2026-09-22 +Nucleotides SMILE [*]OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O[*] C5H6O3R4 0 Marvin 26.1 7 2026-09-22 +Nylon-6 SMILE [O-]C(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC[*] C24H43N3O5R -1 Marvin 26.1 7 2026-09-22 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])[C@H](O)[C@@]1(O)CO C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChI InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1 C14H29N6O11P 0 Marvin 26.1 7 2026-09-22 +O-14-ALPHA-L-DIHYDROSTREPTOSYL-STREPTID InChIKey RUBKAAVMXLSLAZ-UVTYLADFSA-N Marvin 26.1 7 2026-09-22 +O-ACETYLCARNITINE SMILE CC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C C9H17NO4 0 Marvin 26.1 7 2026-09-22 +O-ACETYLCARNITINE InChI InChI=1S/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m1/s1 C9H17NO4 0 Marvin 26.1 7 2026-09-22 +O-ACETYLCARNITINE InChIKey RDHQFKQIGNGIED-MRVPVSSYSA-N Marvin 26.1 7 2026-09-22 +O-ALKYLGLYCERONE SMILE OCC(=O)COC[*] C4H7O3R 0 Marvin 26.1 7 2026-09-22 +O-ALKYLGLYCERONE-PHOSPHATE SMILE [O-]P([O-])(=O)OCC(=O)CO[*] C3H4O6PR -2 Marvin 26.1 7 2026-09-22 +O-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4R 0 Marvin 26.1 7 2026-09-22 +O-D-MANNOSYL-PROTEIN SMILE OC[C@H]1O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7R3 1 Marvin 26.1 7 2026-09-22 +O-DEMETHYLPUROMYCIN SMILE CN(C)c1ncnc2n(cnc12)[C@H]1O[C@@H](CO)[C@H](N=C([O-])C([NH3+])Cc2ccc(O)cc2)[C@@H]1O C21H27N7O5 0 Marvin 26.1 7 2026-09-22 +O-DEMETHYLPUROMYCIN InChI InChI=1S/C21H27N7O5/c1-27(2)18-16-19(24-9-23-18)28(10-25-16)21-17(31)15(14(8-29)33-21)26-20(32)13(22)7-11-3-5-12(30)6-4-11/h3-6,9-10,13-15,17,21,29-31H,7-8,22H2,1-2H3,(H,26,32)/t13?,14-,15-,17-,21-/m0/s1 C21H27N7O5 0 Marvin 26.1 7 2026-09-22 +O-DEMETHYLPUROMYCIN InChIKey NVZJDPXVSWFFJJ-CDEYJOOMSA-N Marvin 26.1 7 2026-09-22 +O-DICHLOROBENZENE SMILE Clc1ccccc1Cl C6H4Cl2 0 Marvin 26.1 7 2026-09-22 +O-DICHLOROBENZENE InChI InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H C6H4Cl2 0 Marvin 26.1 7 2026-09-22 +O-DICHLOROBENZENE InChIKey RFFLAFLAYFXFSW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +O-FORMAMINOACETOPHENONE SMILE CC(=O)c1ccccc1[NH+]=C[O-] C9H9NO2 0 Marvin 26.1 7 2026-09-22 +O-FORMAMINOACETOPHENONE InChI InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11) C9H9NO2 0 Marvin 26.1 7 2026-09-22 +O-FORMAMINOACETOPHENONE InChIKey WAEJUYSDAMMJMI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +O-Glucosylsterols SMILE CC12CCC3C(CCC4CC(CCC34C)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6R 0 Marvin 26.1 7 2026-09-22 +O-Glycans SMILE [*]N[C@@H](C([*])O[*])C([*])=O C3H3NO2R4 0 Marvin 26.1 7 2026-09-22 +O-Long-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCC[*] C20H38NO4R 0 Marvin 26.1 7 2026-09-22 +O-Mannose2-Glycans SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C15H25NO12R3 1 Marvin 26.1 7 2026-09-22 +O-Medium-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCC[*] C13H24NO4R 0 Marvin 26.1 7 2026-09-22 +O-N-acetylgalactosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8R4 0 Marvin 26.1 7 2026-09-22 +O-N-acetylglucosamine-Glycans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[*])[C@@H](CO)O[C@@H]1OC([*])[C@H](N[*])C(=O)O[*] C11H16N2O8R4 0 Marvin 26.1 7 2026-09-22 +O-PHENANTHROLINE SMILE c1cnc2c(c1)ccc1cccnc21 C12H8N2 0 Marvin 26.1 7 2026-09-22 +O-PHENANTHROLINE InChI InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H C12H8N2 0 Marvin 26.1 7 2026-09-22 +O-PHENANTHROLINE InChIKey DGEZNRSVGBDHLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +O-PHOSPHO-L-HOMOSERINE SMILE [NH3+][C@@H](CCOP([O-])([O-])=O)C([O-])=O C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +O-PHOSPHO-L-HOMOSERINE InChI InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/p-2/t3-/m0/s1 C4H8NO6P -2 Marvin 26.1 7 2026-09-22 +O-PHOSPHO-L-HOMOSERINE InChIKey FXDNYOANAXWZHG-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +O-SINAPOYLCHOLINE SMILE COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O C16H24NO5 1 Marvin 26.1 7 2026-09-22 +O-SINAPOYLCHOLINE InChI InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1 C16H24NO5 1 Marvin 26.1 7 2026-09-22 +O-SINAPOYLCHOLINE InChIKey HUJXHFRXWWGYQH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCARATE SMILE COc1cc(\C=C\C(=O)O[C@H]([C@@H](O)[C@H](O)[C@H](O)C([O-])=O)C([O-])=O)cc(OC)c1O C17H18O12 -2 Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCARATE InChI InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 C17H18O12 -2 Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCARATE InChIKey XQQYFEOTBHJJDK-GRRSETRSSA-L Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCAROLACTONE SMILE COc1cc(\C=C\C(=O)OC(=O)[C@H]2OC(=O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O C17H18O11 0 Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCAROLACTONE InChI InChI=1S/C17H18O11/c1-25-8-5-7(6-9(26-2)11(8)19)3-4-10(18)27-17(24)15-13(21)12(20)14(22)16(23)28-15/h3-6,12-15,19-22H,1-2H3/b4-3+/t12-,13-,14+,15-/m0/s1 C17H18O11 0 Marvin 26.1 7 2026-09-22 +O-SINAPOYLGLUCAROLACTONE InChIKey UWTYNMLWDGHWKX-XAAJGCANSA-N Marvin 26.1 7 2026-09-22 +O-SUCCINYL-L-HOMOSERINE SMILE [NH3+][C@@H](CCOC(=O)CCC([O-])=O)C([O-])=O C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +O-SUCCINYL-L-HOMOSERINE InChI InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/p-1/t5-/m0/s1 C8H12NO6 -1 Marvin 26.1 7 2026-09-22 +O-SUCCINYL-L-HOMOSERINE InChIKey GNISQJGXJIDKDJ-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +O-SUCCINYLBENZOATE SMILE [O-]C(=O)CCC(=O)c1ccccc1C([O-])=O C11H8O5 -2 Marvin 26.1 7 2026-09-22 +O-SUCCINYLBENZOATE InChI InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-2 C11H8O5 -2 Marvin 26.1 7 2026-09-22 +O-SUCCINYLBENZOATE InChIKey YIVWQNVQRXFZJB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +O-Short-Chain-Acyl-L-Carnitines SMILE C[N+](C)(C)C[C@@H](CC([O-])=O)OC([*])=O C8H14NO4R 0 Marvin 26.1 7 2026-09-22 +O-Sialoglycoproteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +O-UREIDOHOMOSERINE SMILE [NH3+][C@@H](CCONC([O-])=[NH2+])C([O-])=O C5H11N3O4 0 Marvin 26.1 7 2026-09-22 +O-UREIDOHOMOSERINE InChI InChI=1S/C5H11N3O4/c6-3(4(9)10)1-2-12-8-5(7)11/h3H,1-2,6H2,(H,9,10)(H3,7,8,11)/t3-/m0/s1 C5H11N3O4 0 Marvin 26.1 7 2026-09-22 +O-UREIDOHOMOSERINE InChIKey SFYVZOSIAIZWQU-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +O-acetyl-ADP-riboses SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2OC(O)[C@H]([*])[C@@H]2[*])[C@@H](O)[C@H]1O C15H20N5O12P2R2 -1 Marvin 26.1 7 2026-09-22 +O-acylcarnitines SMILE C[N+](C)(C)CC(CC([O-])=O)OC([*])=O C8H14NO4R 0 Marvin 26.1 7 2026-09-22 +O-acylpseudotropines SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](C2)OC([*])=O C9H15NO2R 1 Marvin 26.1 7 2026-09-22 +O-acyltropines SMILE C[NH+]1C2CCC1CC(C2)OC([*])=O C9H15NO2R 1 Marvin 26.1 7 2026-09-22 +O-galactofuranose-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C21H34NO18R3 0 Marvin 26.1 7 2026-09-22 +O-galactofuranose2-Mannose2-Glycans SMILE OC[C@@H](O)[C@@H]1O[C@@H](O[C@H](CO)[C@@H]2O[C@@H](OC[C@H]3O[C@H](OC[C@H]4O[C@H](OC([*])[C@H](N[*])C(=O)O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C27H44NO23R3 0 Marvin 26.1 7 2026-09-22 +O-mannopyranosyl-alpha-13-O-mannopyranos SMILE CC([O-])=N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)C2O)[C@@H](O)[C@@H](O)[C@@H]1O C38H64NO31 -1 Marvin 26.1 7 2026-09-22 +O-mannopyranosyl-alpha-13-O-mannopyranos InChI InChI=1S/C38H65NO31/c1-8(44)39-15-21(50)30(68-36-26(55)22(51)16(45)9(2-40)63-36)12(5-43)66-34(15)60-6-13-18(47)24(53)25(54)35(67-13)61-7-14-20(49)31(28(57)33(59)62-14)69-38-29(58)32(19(48)11(4-42)65-38)70-37-27(56)23(52)17(46)10(3-41)64-37/h9-38,40-43,45-59H,2-7H2,1H3,(H,39,44)/p-1/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21-,22+,23+,24+,25+,26+,27+,28+,29+,30?,31+,32+,33-,34+,35+,36+,37-,38-/m1/s1 C38H64NO31 -1 Marvin 26.1 7 2026-09-22 +O-mannopyranosyl-alpha-13-O-mannopyranos InChIKey PEUZRRLTMGKWMA-DWMVHJGWSA-M Marvin 26.1 7 2026-09-22 +O-phospho-L-seryl-tRNASecs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OC(=O)[C@@H]([NH3+])COP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C31H39N12O26P4R -4 Marvin 26.1 7 2026-09-22 +O-phospho-phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](COP([O-])([O-])=O)O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)[C@H](O)[C@H]3OP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H38O27P2R2 -4 Marvin 26.1 7 2026-09-22 +O9-acetyl-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](COC(C)=O)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C46H66N4O34R2 -4 Marvin 26.1 7 2026-09-22 +OBTUSIFOLIOL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3 C30H50O 0 Marvin 26.1 7 2026-09-22 +OBTUSIFOLIOL InChI InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h19,21-24,27,31H,3,9-18H2,1-2,4-8H3/t21-,22+,23-,24+,27+,28+,29-,30+/m1/s1 C30H50O 0 Marvin 26.1 7 2026-09-22 +OBTUSIFOLIOL InChIKey MMNYKQIDRZNIKT-VSADUBDNSA-N Marvin 26.1 7 2026-09-22 +OCTADEC-9-ENE-118-DIOIC-ACID SMILE [O-]C(=O)CCCCCCC\C=C/CCCCCCCC([O-])=O C18H30O4 -2 Marvin 26.1 7 2026-09-22 +OCTADEC-9-ENE-118-DIOIC-ACID InChI InChI=1S/C18H32O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-2H,3-16H2,(H,19,20)(H,21,22)/p-2/b2-1- C18H30O4 -2 Marvin 26.1 7 2026-09-22 +OCTADEC-9-ENE-118-DIOIC-ACID InChIKey SBLKVIQSIHEQOF-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 +OCTANOL SMILE CCCCCCCCO C8H18O 0 Marvin 26.1 7 2026-09-22 +OCTANOL InChI InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 C8H18O 0 Marvin 26.1 7 2026-09-22 +OCTANOL InChIKey KBPLFHHGFOOTCA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OCTANOYL-ACP SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-DIPHOSPHATE InChI InChI=1S/C40H68O7P2/c1-33(2)17-10-18-34(3)19-11-20-35(4)21-12-22-36(5)23-13-24-37(6)25-14-26-38(7)27-15-28-39(8)29-16-30-40(9)31-32-46-49(44,45)47-48(41,42)43/h17,19,21,23,25,27,29,31H,10-16,18,20,22,24,26,28,30,32H2,1-9H3,(H,44,45)(H2,41,42,43)/p-3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-29+,40-31+ C40H65O7P2 -3 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-DIPHOSPHATE InChIKey IKKLDISSULFFQO-DJMILUHSSA-K Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHOXY-BENZOQUINONE SMILE COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C47H72O3 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHOXY-BENZOQUINONE InChI InChI=1S/C47H72O3/c1-36(2)18-11-19-37(3)20-12-21-38(4)22-13-23-39(5)24-14-25-40(6)26-15-27-41(7)28-16-29-42(8)30-17-31-43(9)32-33-44-34-45(48)35-46(50-10)47(44)49/h18,20,22,24,26,28,30,32,34-35,48-49H,11-17,19,21,23,25,27,29,31,33H2,1-10H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-32+ C47H72O3 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHOXY-BENZOQUINONE InChIKey CZFRMASEEPTBAQ-MYCGWMCTSA-N Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-METHOXY-BENZQ SMILE COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O3 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-METHOXY-BENZQ InChI InChI=1S/C48H74O3/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-45-44(10)46(49)35-47(51-11)48(45)50/h19,21,23,25,27,29,31,33,35,49-50H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b37-21+,38-23+,39-25+,40-27+,41-29+,42-31+,43-33+ C48H74O3 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-METHOXY-BENZQ InChIKey HDSGDGSLNMIMKU-KFSSTAEESA-N Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ SMILE COc1c(O)c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O C48H74O4 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChI InChI=1S/C48H74O4/c1-35(2)19-12-20-36(3)21-13-22-37(4)23-14-24-38(5)25-15-26-39(6)27-16-28-40(7)29-17-30-41(8)31-18-32-42(9)33-34-44-43(10)45(49)47(51)48(52-11)46(44)50/h19,21,23,25,27,29,31,33,49-51H,12-18,20,22,24,26,28,30,32,34H2,1-11H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+ C48H74O4 0 Marvin 26.1 7 2026-09-22 +OCTAPRENYL-METHYL-OH-METHOXY-BENZQ InChIKey QURLIMHPCRKMJP-WDXILIIOSA-N Marvin 26.1 7 2026-09-22 +OH SMILE O H2O 0 Marvin 26.1 7 2026-09-22 +OH InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-22 +OH InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OH-ACYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C[*] C18H31N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +OH-CH3-SER SMILE [NH3+]C(CO)(CO)C([O-])=O C4H9NO4 0 Marvin 26.1 7 2026-09-22 +OH-CH3-SER InChI InChI=1S/C4H9NO4/c5-4(1-6,2-7)3(8)9/h6-7H,1-2,5H2,(H,8,9) C4H9NO4 0 Marvin 26.1 7 2026-09-22 +OH-CH3-SER InChIKey ZRPDXDBGEYHEBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OH-CROTONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\CO C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +OH-CROTONYL-COA InChI InChI=1S/C25H40N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h3-4,12-14,18-20,24,33,36-37H,5-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/b4-3+/t14-,18-,19-,20+,24-/m1/s1 C25H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +OH-CROTONYL-COA InChIKey FQFRDDVZPBFYST-GLTODZKNSA-I Marvin 26.1 7 2026-09-22 +OH-HEXANOYL-COA SMILE CCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +OH-HEXANOYL-COA InChI InChI=1S/C27H46N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-16,20-22,26,35,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-5/t15-,16+,20+,21+,22-,26+/m0/s1 C27H41N7O18P3S -5 Marvin 26.1 7 2026-09-22 +OH-HEXANOYL-COA InChIKey VAAHKRMGOFIORX-IKTBLOROSA-I Marvin 26.1 7 2026-09-22 +OH-MYRISTOYL SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-22 +OH-MYRISTOYL InChI InChI=1S/C43H77N3O20P2/c1-3-5-7-9-11-13-15-17-19-21-29(48)25-34(51)44-36-40(64-35(52)26-30(49)22-20-18-16-14-12-10-8-6-4-2)38(54)31(27-47)63-42(36)65-68(59,60)66-67(57,58)61-28-32-37(53)39(55)41(62-32)46-24-23-33(50)45-43(46)56/h23-24,29-32,36-42,47-49,53-55H,3-22,25-28H2,1-2H3,(H,44,51)(H,57,58)(H,59,60)(H,45,50,56)/p-4/t29-,30-,31-,32-,36-,37-,38-,39-,40-,41-,42-/m1/s1 C43H73N3O20P2 -4 Marvin 26.1 7 2026-09-22 +OH-MYRISTOYL InChIKey KOJCFMYSTWNMQW-RUAJDYCTSA-J Marvin 26.1 7 2026-09-22 +OH-PYR SMILE OCC(=O)C([O-])=O C3H3O4 -1 Marvin 26.1 7 2026-09-22 +OH-PYR InChI InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h4H,1H2,(H,6,7)/p-1 C3H3O4 -1 Marvin 26.1 7 2026-09-22 +OH-PYR InChIKey HHDDCCUIIUWNGJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OHyW-58-tRNAPhe SMILE COC(=O)[C@@H]([NH3+])C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O14P2R2 -1 Marvin 26.1 7 2026-09-22 +OHyW-tRNAPhe SMILE COC(=O)N[C@@H](C(O)Cc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O16P2R2 -2 Marvin 26.1 7 2026-09-22 +OHyWstar-tRNA SMILE CN1c2nc(C)c(CC(O)[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O14P2R2 -2 Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H62NO12 1 Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN InChI InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3/p+1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,34-,35+/m0/s1 C35H62NO12 1 Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN InChIKey RZPAKFUAFGMUPI-QESOVKLGSA-O Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN-2-O-PHOSPHATE SMILE CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OP([O-])([O-])=O)[NH+](C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O C35H61NO15P -1 Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN-2-O-PHOSPHATE InChI InChI=1S/C35H62NO15P/c1-16-14-35(15-45-35)32(39)19(4)27(37)18(3)22(7)48-33(40)21(6)30(49-26-13-25(44-11)28(38)23(8)47-26)20(5)29(16)50-34-31(51-52(41,42)43)24(36(9)10)12-17(2)46-34/h16-31,34,37-38H,12-15H2,1-11H3,(H2,41,42,43)/p-1/t16-,17+,18-,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31+,34-,35+/m0/s1 C35H61NO15P -1 Marvin 26.1 7 2026-09-22 +OLEANDOMYCIN-2-O-PHOSPHATE InChIKey XGECXLDCKVMKRN-KPBLUZLMSA-M Marvin 26.1 7 2026-09-22 +OLEATE-CPD SMILE CCCCCCCC\C=C/CCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +OLEATE-CPD InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/p-1/b10-9- C18H33O2 -1 Marvin 26.1 7 2026-09-22 +OLEATE-CPD InChIKey ZQPPMHVWECSIRJ-KTKRTIGZSA-M Marvin 26.1 7 2026-09-22 +OLEOYL-COA SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +OLEOYL-COA InChI InChI=1S/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h11-12,26-28,32-34,38,49-50H,4-10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/b12-11-/t28-,32-,33-,34+,38-/m1/s1 C39H63N7O17P3S -5 Marvin 26.1 7 2026-09-22 +OLEOYL-COA InChIKey XDUHQPOXLUAVEE-BPMMELMSSA-I Marvin 26.1 7 2026-09-22 +OLIGOPHOSPHATE SMILE OP([O-])(=O)OP([O-])([*])=O HO6P2R -2 Marvin 26.1 7 2026-09-22 +OLIGOSACCHARIDE-DIPHOSPHODOLICHOL SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[*])CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C80H131O7P2R -2 Marvin 26.1 7 2026-09-22 +OMEGA-ALDEHYDE-FATTY-ACID SMILE OC(=O)[*]C=O C2H2O3R 0 Marvin 26.1 7 2026-09-22 +OMEGA-HYDROXY-FATTY-ACID SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +ONONIN SMILE COc1ccc(cc1)C1=COc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C1=O C22H22O9 0 Marvin 26.1 7 2026-09-22 +ONONIN InChI InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1 C22H22O9 0 Marvin 26.1 7 2026-09-22 +ONONIN InChIKey MGJLSBDCWOSMHL-MIUGBVLSSA-N Marvin 26.1 7 2026-09-22 +OPLOPHORUS-LUCIFERIN SMILE Oc1ccc(CC2=NC3=C(Cc4ccccc4)NC(=CN3C2=O)c2ccc(O)cc2)cc1 C26H21N3O3 0 Marvin 26.1 7 2026-09-22 +OPLOPHORUS-LUCIFERIN InChI InChI=1S/C26H21N3O3/c30-20-10-6-18(7-11-20)15-23-26(32)29-16-24(19-8-12-21(31)13-9-19)27-22(25(29)28-23)14-17-4-2-1-3-5-17/h1-13,16,27,30-31H,14-15H2 C26H21N3O3 0 Marvin 26.1 7 2026-09-22 +OPLOPHORUS-LUCIFERIN InChIKey YHIPILPTUVMWQT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ORCINOL-CPD SMILE Cc1cc(O)cc(O)c1 C7H8O2 0 Marvin 26.1 7 2026-09-22 +ORCINOL-CPD InChI InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 C7H8O2 0 Marvin 26.1 7 2026-09-22 +ORCINOL-CPD InChIKey OIPPWFOQEKKFEE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ORNITHINE-LIPIDS SMILE [NH3+]CCC[C@H](NC(=O)C[C@@H](C[*])OC(=O)C[*])C([O-])=O C11H18N2O5R2 0 Marvin 26.1 7 2026-09-22 +OROTATE SMILE Oc1cc(nc(O)n1)C([O-])=O C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +OROTATE InChI InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 C5H3N2O4 -1 Marvin 26.1 7 2026-09-22 +OROTATE InChIKey PXQPEWDEAKTCGB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OROTIDINE-5-PHOSPHATE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C(=O)N=C([O-])C=C1C([O-])=O C10H9N2O11P -4 Marvin 26.1 7 2026-09-22 +OROTIDINE-5-PHOSPHATE InChI InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/p-4/t4-,6-,7-,8-/m1/s1 C10H9N2O11P -4 Marvin 26.1 7 2026-09-22 +OROTIDINE-5-PHOSPHATE InChIKey KYOBSHFOBAOFBF-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +ORSELDEP-CPD SMILE Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C([O-])=O)c(O)c1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +ORSELDEP-CPD InChI InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)/p-1 C16H13O7 -1 Marvin 26.1 7 2026-09-22 +ORSELDEP-CPD InChIKey HEMSJKZDHNSSEW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OX-COENZYME-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C([O-])=N[C@@H](CCC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H30N5O18P -6 Marvin 26.1 7 2026-09-22 +OX-COENZYME-F420 InChI InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H30N5O18P -6 Marvin 26.1 7 2026-09-22 +OX-COENZYME-F420 InChIKey XXFFZHQKSZLLIT-NALJQGANSA-H Marvin 26.1 7 2026-09-22 +OX-LIPOAMIDE SMILE [O-]C(=N)CCCCC1CCSS1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +OX-LIPOAMIDE InChI InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)/p-1 C8H14NOS2 -1 Marvin 26.1 7 2026-09-22 +OX-LIPOAMIDE InChIKey FCCDDURTIIUXBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OXALACETIC_ACID SMILE [O-]C(=O)CC(=O)C([O-])=O C4H2O5 -2 Marvin 26.1 7 2026-09-22 +OXALACETIC_ACID InChI InChI=1S/C4H4O5/c5-2(4(8)9)1-3(6)7/h1H2,(H,6,7)(H,8,9)/p-2 C4H2O5 -2 Marvin 26.1 7 2026-09-22 +OXALACETIC_ACID InChIKey KHPXUQMNIQBQEV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +OXALATE SMILE [O-]C(=O)C([O-])=O C2O4 -2 Marvin 26.1 7 2026-09-22 +OXALATE InChI InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)/p-2 C2O4 -2 Marvin 26.1 7 2026-09-22 +OXALATE InChIKey MUBZPKHOEPUJKR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +OXALO-GLUTARATE SMILE [O-]C(=O)CCC(C([O-])=O)C(=O)C([O-])=O C7H5O7 -3 Marvin 26.1 7 2026-09-22 +OXALO-GLUTARATE InChI InChI=1S/C7H8O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/p-3 C7H5O7 -3 Marvin 26.1 7 2026-09-22 +OXALO-GLUTARATE InChIKey PYOHERBGXSPHQI-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +OXALO-SUCCINATE SMILE [O-]C(=O)CC(C([O-])=O)C(=O)C([O-])=O C6H3O7 -3 Marvin 26.1 7 2026-09-22 +OXALO-SUCCINATE InChI InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3 C6H3O7 -3 Marvin 26.1 7 2026-09-22 +OXALO-SUCCINATE InChIKey UFSCUAXLTRFIDC-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +OXALYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C([O-])=O C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +OXALYL-COA InChI InChI=1S/C23H36N7O19P3S/c1-23(2,16(33)19(34)26-4-3-12(31)25-5-6-53-22(37)21(35)36)8-46-52(43,44)49-51(41,42)45-7-11-15(48-50(38,39)40)14(32)20(47-11)30-10-29-13-17(24)27-9-28-18(13)30/h9-11,14-16,20,32-33H,3-8H2,1-2H3,(H,25,31)(H,26,34)(H,35,36)(H,41,42)(H,43,44)(H2,24,27,28)(H2,38,39,40)/p-6/t11-,14-,15-,16+,20-/m1/s1 C23H30N7O19P3S -6 Marvin 26.1 7 2026-09-22 +OXALYL-COA InChIKey QVXMZFTWJVBUHP-IBOSZNHHSA-H Marvin 26.1 7 2026-09-22 +OXAMATE SMILE NC(=O)C([O-])=O C2H2NO3 -1 Marvin 26.1 7 2026-09-22 +OXAMATE InChI InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)/p-1 C2H2NO3 -1 Marvin 26.1 7 2026-09-22 +OXAMATE InChIKey SOWBFZRMHSNYGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OXIDIZED-CYPRIDINA-LUCIFERIN SMILE CC[C@H](C)C([O-])=[NH+]c1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12 C21H28N7O 1 Marvin 26.1 7 2026-09-22 +OXIDIZED-CYPRIDINA-LUCIFERIN InChI InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1 C21H28N7O 1 Marvin 26.1 7 2026-09-22 +OXIDIZED-CYPRIDINA-LUCIFERIN InChIKey PSYJEEMZZIZTSR-ZDUSSCGKSA-O Marvin 26.1 7 2026-09-22 +OXIDIZED-DITHIOTHREITOL SMILE O[C@H]1CSSC[C@@H]1O C4H8O2S2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-DITHIOTHREITOL InChI InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1 C4H8O2S2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-DITHIOTHREITOL InChIKey YPGMOWHXEQDBBV-IMJSIDKUSA-N Marvin 26.1 7 2026-09-22 +OXIDIZED-GLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-22 +OXIDIZED-GLUTATHIONE InChI InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-6/t9-,10-,11-,12-/m0/s1 C20H26N6O12S2 -6 Marvin 26.1 7 2026-09-22 +OXIDIZED-GLUTATHIONE InChIKey YPZRWBKMTBYPTK-BJDJZHNGSA-H Marvin 26.1 7 2026-09-22 +OXIDIZED-LATIA-LUCIFERIN SMILE CC(=O)CCC1=C(C)CCCC1(C)C C13H22O 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-LATIA-LUCIFERIN InChI InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h5-9H2,1-4H3 C13H22O 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-LATIA-LUCIFERIN InChIKey QJJDNZGPQDGNDX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OXIDIZED-LUCIFERIN SMILE Oc1ccc(cc1)-c1cnc([NH+]=C([O-])Cc2ccccc2)c(Cc2ccccc2)n1 C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-LUCIFERIN InChI InChI=1S/C25H21N3O2/c29-21-13-11-20(12-14-21)23-17-26-25(22(27-23)15-18-7-3-1-4-8-18)28-24(30)16-19-9-5-2-6-10-19/h1-14,17,29H,15-16H2,(H,26,28,30) C25H21N3O2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-LUCIFERIN InChIKey GLNOCHFLWSMEDS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OXIDIZED-OPLOPHORUS-LUCIFERIN SMILE Oc1ccc(CC([O-])=[NH+]c2ncc(nc2Cc2ccccc2)-c2ccc(O)cc2)cc1 C25H21N3O3 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-OPLOPHORUS-LUCIFERIN InChI InChI=1S/C25H21N3O3/c29-20-10-6-18(7-11-20)15-24(31)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(30)13-9-19/h1-13,16,29-30H,14-15H2,(H,26,28,31) C25H21N3O3 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-OPLOPHORUS-LUCIFERIN InChIKey CJIIERPDFZUYPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OXIDIZED-PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=NC(=O)CS1 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-PHOTINUS-LUCIFERIN InChI InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2 C10H6N2O2S2 0 Marvin 26.1 7 2026-09-22 +OXIDIZED-PHOTINUS-LUCIFERIN InChIKey JJVOROULKOMTKG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OXIDIZED-WATASEMIA-LUCIFERIN SMILE [O-]C(Cc1ccc(OS([O-])(=O)=O)cc1)=[NH+]c1ncc(nc1Cc1ccccc1)-c1ccc(OS([O-])(=O)=O)cc1 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +OXIDIZED-WATASEMIA-LUCIFERIN InChI InChI=1S/C25H21N3O9S2/c29-24(15-18-6-10-20(11-7-18)36-38(30,31)32)28-25-22(14-17-4-2-1-3-5-17)27-23(16-26-25)19-8-12-21(13-9-19)37-39(33,34)35/h1-13,16H,14-15H2,(H,26,28,29)(H,30,31,32)(H,33,34,35)/p-2 C25H19N3O9S2 -2 Marvin 26.1 7 2026-09-22 +OXIDIZED-WATASEMIA-LUCIFERIN InChIKey OIGFBCOUXJVZJQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +OXOMALONATE SMILE [O-]C(=O)C(=O)C([O-])=O C3O5 -2 Marvin 26.1 7 2026-09-22 +OXOMALONATE InChI InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8)/p-2 C3O5 -2 Marvin 26.1 7 2026-09-22 +OXOMALONATE InChIKey XEEVLJKYYUVTRC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +OXONIUM SMILE O H2O 0 Marvin 26.1 7 2026-09-22 +OXONIUM InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-22 +OXONIUM InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OXOPENTENOATE SMILE [O-]C(=O)C(=O)CC=C C5H5O3 -1 Marvin 26.1 7 2026-09-22 +OXOPENTENOATE InChI InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2H,1,3H2,(H,7,8)/p-1 C5H5O3 -1 Marvin 26.1 7 2026-09-22 +OXOPENTENOATE InChIKey NOXRYJAWRSNUJD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +OXYGEN-MOLECULE SMILE O=O O2 0 Marvin 26.1 7 2026-09-22 +OXYGEN-MOLECULE InChI InChI=1S/O2/c1-2 O2 0 Marvin 26.1 7 2026-09-22 +OXYGEN-MOLECULE InChIKey MYMOFIZGZYHOMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Octadec-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Octadec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Octanoyl-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Octanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H40N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Octanoylated-Gcv-H SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2 1 Marvin 26.1 7 2026-09-22 +Octanoylated-PqsC SMILE CCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C11H20NO2R2S 1 Marvin 26.1 7 2026-09-22 +Octanoylated-domains SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2 1 Marvin 26.1 7 2026-09-22 +Odd-Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Odd-Straight-Chain-234-Sat-FA SMILE OC(=O)CC[*] C3H5O2R 0 Marvin 26.1 7 2026-09-22 +Odd-Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5OR 0 Marvin 26.1 7 2026-09-22 +Oleandrose SMILE CO[C@@H](CC=O)[C@@H](O)[C@H](C)O C7H14O4 0 Marvin 26.1 7 2026-09-22 +Oleandrose InChI InChI=1S/C7H14O4/c1-5(9)7(10)6(11-2)3-4-8/h4-7,9-10H,3H2,1-2H3/t5-,6-,7-/m0/s1 C7H14O4 0 Marvin 26.1 7 2026-09-22 +Oleandrose InChIKey GOYBREOSJSERKM-ACZMJKKPSA-N Marvin 26.1 7 2026-09-22 +Oleoyl-ACPs SMILE CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Oleoyl-groups SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Oleoyl-lipid SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6R10 -6 Marvin 26.1 7 2026-09-22 +Oligomers-Of-16beta-D-Glucans SMILE O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C12H20O11R2 0 Marvin 26.1 7 2026-09-22 +Oligonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*].[O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C30H42O32P6R10 -6 Marvin 26.1 7 2026-09-22 +Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6R10 -6 Marvin 26.1 7 2026-09-22 +Oligosaccharide-Phosphate SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N=C(C)[O-])C(OP([O-])([O-])=O)O[C@@H]1CO C88H145N2O74P -4 Marvin 26.1 7 2026-09-22 +Oligosaccharide-Phosphate InChI InChI=1S/C88H149N2O74P/c1-17(103)89-33-47(117)65(29(13-101)149-75(33)153-64-30(14-102)150-76(164-165(134,135)136)34(48(64)118)90-18(2)104)154-83-63(133)69(46(116)32(152-83)15-137-77-60(130)68(157-86-72(54(124)40(110)24(8-96)146-86)161-80-59(129)51(121)37(107)21(5-93)141-80)45(115)31(151-77)16-138-84-70(52(122)38(108)22(6-94)144-84)159-78-57(127)49(119)35(105)19(3-91)139-78)158-87-74(56(126)42(112)25(9-97)147-87)163-88-73(55(125)41(111)26(10-98)148-88)162-82-61(131)66(43(113)27(11-99)143-82)155-81-62(132)67(44(114)28(12-100)142-81)156-85-71(53(123)39(109)23(7-95)145-85)160-79-58(128)50(120)36(106)20(4-92)140-79/h19-88,91-102,105-133H,3-16H2,1-2H3,(H,89,103)(H,90,104)(H2,134,135,136)/p-4/t19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73+,74+,75+,76?,77+,78-,79-,80-,81-,82-,83+,84+,85-,86-,87-,88-/m1/s1 C88H145N2O74P -4 Marvin 26.1 7 2026-09-22 +Oligosaccharide-Phosphate InChIKey ZRARWAFUFJIPIQ-XPBGTQQFSA-J Marvin 26.1 7 2026-09-22 +Oligosaccharide-With-4-deoxy-D-gluc SMILE O[C@H]1C=C(O[C@H](O[*])[C@@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +Oligosaccharide-With-Galactoses SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Oligosaccharides-4-deoxy-L-erythrohex SMILE O[C@H]1C=C(OC(O[*])[C@H]1O)C([O-])=O C6H6O6R -1 Marvin 26.1 7 2026-09-22 +Omega-1-Hydroxy-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3R 0 Marvin 26.1 7 2026-09-22 +Omega-1-Hydroxy-Long-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3R 0 Marvin 26.1 7 2026-09-22 +Omega-1-Hydroxy-Medium-Chain-Fatty-Acids SMILE CC(O)[*]C(O)=O C3H6O3R 0 Marvin 26.1 7 2026-09-22 +Omega-Hydroxy-Long-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Omega-Hydroxy-Medium-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +Omega-Hydroxy-Short-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +Omega-Hydroxy-Very-Long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +Omega-Hydroxy-long-Chain-Fatty-Acid SMILE OC[*]C(O)=O C2H4O3R 0 Marvin 26.1 7 2026-09-22 +Omega-OH-Medium-Chain-Fatty-Acyl-Coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Omega-OH-UCL-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O)[C@H](O)[*] C30H60NO4R2 0 Marvin 26.1 7 2026-09-22 +Omega-carboxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]C([O-])=O C23H32N7O19P3RS -4 Marvin 26.1 7 2026-09-22 +Omega-hydroxy-fatty-acyl-coa SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]O C22H33N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Omega-hydroxylated-ULC-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*]O C48H85N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Omega-methylthio-alkyl-glucosinolates SMILE CS[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO9RS3 -1 Marvin 26.1 7 2026-09-22 +Open-tautomer-2-hydroxyflavanones SMILE Oc1cc(O)c(C(=O)C([*])C(=O)c2c([*])c([*])c([*])c([*])c2[*])c(O)c1 C15H6O5R6 0 Marvin 26.1 7 2026-09-22 +Organo-Sulfates SMILE [O-]S(=O)(=O)O[*] O4RS -1 Marvin 26.1 7 2026-09-22 +Organoiodine-Compounds SMILE F[*] FR 0 Marvin 26.1 7 2026-09-22 +Organothiosulfate SMILE [O-]S(=O)(=O)S[*] O3RS2 -1 Marvin 26.1 7 2026-09-22 +Organyl-acyl-glycero-phosphocholines SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7PR2 0 Marvin 26.1 7 2026-09-22 +Orsellinyl-ArmB SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Orthophosphoric-Monoesters SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +Ox-FAD-Flavoproteins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)[n+]3c[n-]c4c(N)ncnc34)c2cc1C C27H30N9O15P2 -3 Marvin 26.1 7 2026-09-22 +Ox-FAD-Flavoproteins InChI InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H5,28,29,30,34,42,43,44,45,46,47)/p-3/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H31N9O15P2 -2 Marvin 26.1 7 2026-09-22 +Ox-FAD-Flavoproteins InChIKey IMGVNJNCCGXBHD-UYBVJOGSSA-K Marvin 26.1 7 2026-09-22 +Ox-FMN-Flavoproteins SMILE Cc1cc2nc3C([O-])=NC(=O)[N-]c3[n+](C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +Ox-FMN-Flavoproteins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +Ox-FMN-Flavoproteins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +Ox-Glutaredoxins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4R4S2 1 Marvin 26.1 7 2026-09-22 +Ox-NADPH-Hemoprotein-Reductases SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +Ox-Prx-Disulfide-Reductases SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Ox-Tetraketide-Chaxamycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Ox-Tetraketide-Naphthomycin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Ox-Tetraketide-Streptovaricin-PKS SMILE CC(C(O)C1=CC(=O)C=C(N)C1=O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H41N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Ox-Thioredoxin SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Ox-thioredoxins-1 SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized- SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +Oxidized-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4R16S4 12 Marvin 26.1 7 2026-09-22 +Oxidized-2Fe-2S-Ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 6 Marvin 26.1 7 2026-09-22 +Oxidized-Amicyanins SMILE [*]N[Cu++](N[*])S[*] H2CuN2R3S 2 Marvin 26.1 7 2026-09-22 +Oxidized-Azurins SMILE [Cu++] Cu 2 Marvin 26.1 7 2026-09-22 +Oxidized-Azurins InChI InChI=1S/Cu/q+2 Cu 2 Marvin 26.1 7 2026-09-22 +Oxidized-Azurins InChIKey JPVYNHNXODAKFH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Oxidized-CcmG-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized-CcmH-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-Disulfide-Carrier-Proteins SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=NC(=O)NC(=O)C2=Cc2ccc(O)cc12)C([*])=O C19H20N3O11PR -1 Marvin 26.1 7 2026-09-22 +Oxidized-Flavins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +Oxidized-Flavoproteins SMILE Cc1cc2N=C3C(=O)[N-]C(=O)N=C3N([*])c2cc1C C12H8N4O2R -1 Marvin 26.1 7 2026-09-22 +Oxidized-Flavorubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] FeR8 3 Marvin 26.1 7 2026-09-22 +Oxidized-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-NrdH-Proteins SMILE [*]NC(=O)C1CSSCC([NH2+][*])C(=O)NC([*])C(=O)NC([*])C(=O)N1 C10H14N5O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized-Plastocyanins SMILE [*][*][Cu++]([*][*])([*][*])[*][*] CuR8 2 Marvin 26.1 7 2026-09-22 +Oxidized-Polyvinyl-Alcohol SMILE [*]CC(=O)CC(=O)C[*] C5H6O2R2 0 Marvin 26.1 7 2026-09-22 +Oxidized-PrdC-Proteins SMILE [*]N[C@H]1CS[Se]C[C@H](N[*][*]OC1=O)C(=O)O[*] C6H8N2O4R4SSe 0 Marvin 26.1 7 2026-09-22 +Oxidized-Putidaredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 6 Marvin 26.1 7 2026-09-22 +Oxidized-ResA-Proteins SMILE [*][NH2+]C1CSSCC(NC(=O)C([*])NC(=O)C([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Oxidized-Rubredoxins SMILE [*][*][Fe+3]([*][*])([*][*])[*][*] FeR8 3 Marvin 26.1 7 2026-09-22 +Oxidized-Rusticyanins SMILE [*]N[Cu++](N[*])(S[*])S[*] H2CuN2R4S2 2 Marvin 26.1 7 2026-09-22 +Oxidized-adrenal-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 6 Marvin 26.1 7 2026-09-22 +Oxidized-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Oxidized-ferredoxins SMILE [*][*][Fe+3]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 6 Marvin 26.1 7 2026-09-22 +Oxidized-flavodoxins SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +Oxidized-flavodoxins InChI InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/p-3/t11-,12+,14-/m0/s1 C17H18N4O9P -3 Marvin 26.1 7 2026-09-22 +Oxidized-flavodoxins InChIKey FVTCRASFADXXNN-SCRDCRAPSA-K Marvin 26.1 7 2026-09-22 +Oxidized-hydrogenase-3 SMILE *[SH]~[Ni+3]1(~[SH]*)[S](*)~[Fe+2](~[CH]#N)(~[CH]#N)(~[CH]#[O+])~[SH]~1* C3H6FeN2NiOR4S4 6 Marvin 26.1 7 2026-09-22 +Oxidized-single-electron-acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Oxidized-two-electrons-acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Oximes SMILE O[NH+]=C([*])[*] CH2NOR2 1 Marvin 26.1 7 2026-09-22 +Oxo-glutarate-dehydro-suc-DH-lipoyl SMILE [O-]C(=O)CCC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C19H32N2O5R2S2 0 Marvin 26.1 7 2026-09-22 +Oxo-glutarate-dehydrogenase-DH-lipoyl SMILE SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Oxo-glutarate-dehydrogenase-lipoyl SMILE [*]CC(=O)[C@H](CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Oxosteroids SMILE O=C1CCC2C1CCC1C2CCC2CCCCC12 C17H26O 0 Marvin 26.1 7 2026-09-22 +Oxosteroids InChI InChI=1S/C17H26O/c18-17-10-9-15-14-6-5-11-3-1-2-4-12(11)13(14)7-8-16(15)17/h11-16H,1-10H2 C17H26O 0 Marvin 26.1 7 2026-09-22 +Oxosteroids InChIKey SCGILXXYXVPRAK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +OxyC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +OxyC-monocyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)Cc1cccc(O)c1C(=O)CC(=O)CC(=O)CC(N)=O C33H43N4O16PR2S 0 Marvin 26.1 7 2026-09-22 +OxyC-tricyclic SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)Cc1cc2cc3cccc(O)c3c([O-])c2c(O)c1C(=O)CC(N)=O C33H38N4O14PR2S -1 Marvin 26.1 7 2026-09-22 +Oxyhemoglobins SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](O[O])(n56)([n+]1c[nH]cc1C[C@H]([NH2+][*])C([*])=O)([n+]34)[n+]78 C40H38FeN7O7R2 0 Marvin 26.1 7 2026-09-22 +Oxyoxazolidine-Intermediate SMILE OC1(NC(CO1)C([*])=O)C([*])[NH2+][*] C5H8N2O3R3 1 Marvin 26.1 7 2026-09-22 +P-AMINO-BENZOATE SMILE Nc1ccc(cc1)C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +P-AMINO-BENZOATE InChI InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 +P-AMINO-BENZOATE InChIKey ALYNCZNDIQEVRV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +P-BENZOQUINONE SMILE O=C1C=CC(=O)C=C1 C6H4O2 0 Marvin 26.1 7 2026-09-22 +P-BENZOQUINONE InChI InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H C6H4O2 0 Marvin 26.1 7 2026-09-22 +P-BENZOQUINONE InChIKey AZQWKYJCGOJGHM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +P-CHLOROPHENYLALANINE SMILE [NH3+]C(Cc1ccc(Cl)cc1)C([O-])=O C9H10ClNO2 0 Marvin 26.1 7 2026-09-22 +P-CHLOROPHENYLALANINE InChI InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) C9H10ClNO2 0 Marvin 26.1 7 2026-09-22 +P-CHLOROPHENYLALANINE InChIKey NIGWMJHCCYYCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +P-COUMAROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)\C=C\c1ccc(O)cc1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +P-COUMAROYL-COA InChI InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-10-9-20(39)32-11-12-59-21(40)8-5-17-3-6-18(38)7-4-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-8,15-16,19,23-25,29,38,41-42H,9-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-5/b8-5+/t19-,23-,24-,25+,29-/m1/s1 C30H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +P-COUMAROYL-COA InChIKey DMZOKBALNZWDKI-MATMFAIHSA-I Marvin 26.1 7 2026-09-22 +P-HYDROXY-D-PHENYLGLYCINE SMILE [NH3+]C(C([O-])=O)c1ccc(O)cc1 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +P-HYDROXY-D-PHENYLGLYCINE InChI InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12) C8H9NO3 0 Marvin 26.1 7 2026-09-22 +P-HYDROXY-D-PHENYLGLYCINE InChIKey LJCWONGJFPCTTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +P-HYDROXY-PHENYLPYRUVATE SMILE Oc1ccc(CC(=O)C([O-])=O)cc1 C9H7O4 -1 Marvin 26.1 7 2026-09-22 +P-HYDROXY-PHENYLPYRUVATE InChI InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)/p-1 C9H7O4 -1 Marvin 26.1 7 2026-09-22 +P-HYDROXY-PHENYLPYRUVATE InChIKey KKADPXVIOXHVKN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +P-NITROPHENOL SMILE Oc1ccc(cc1)[N+]([O-])=O C6H5NO3 0 Marvin 26.1 7 2026-09-22 +P-NITROPHENOL InChI InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H C6H5NO3 0 Marvin 26.1 7 2026-09-22 +P-NITROPHENOL InChIKey BTJIUGUIPKRLHP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +P-NITROPHENYL-ACETATE SMILE CC(=O)Oc1ccc(cc1)[N+]([O-])=O C8H7NO4 0 Marvin 26.1 7 2026-09-22 +P-NITROPHENYL-ACETATE InChI InChI=1S/C8H7NO4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3 C8H7NO4 0 Marvin 26.1 7 2026-09-22 +P-NITROPHENYL-ACETATE InChIKey QAUUDNIGJSLPSX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +P-Nitrophenyl-5-Nucleotides SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)Oc1ccc(cc1)[N+]([O-])=O C11H11NO8PR2 -1 Marvin 26.1 7 2026-09-22 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=NC(CC([O-])=O)C([O-])=O C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChI InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/p-4/t4?,5-,8-,9-,12-/m1/s1 C13H15N4O12P -4 Marvin 26.1 7 2026-09-22 +P-RIBOSYL-4-SUCCCARB-AMINOIMIDAZOLE InChIKey NAQGHJTUZRHGAC-LBGUGVGYSA-J Marvin 26.1 7 2026-09-22 +P1-Antigen SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28R 0 Marvin 26.1 7 2026-09-22 +P1P4-BIS5-NUCLEOSYL-TETRAPHOSPHATE SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2O)O[C@H]1[*] C10H16O19P4R2 -4 Marvin 26.1 7 2026-09-22 +P3I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO10P3 -4 Marvin 26.1 7 2026-09-22 +P3I InChI InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4 HO10P3 -4 Marvin 26.1 7 2026-09-22 +P3I InChIKey UNXRWKVEANCORM-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +P4I SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O HO13P4 -5 Marvin 26.1 7 2026-09-22 +P4I InChI InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6)/p-5 HO13P4 -5 Marvin 26.1 7 2026-09-22 +P4I InChIKey YDHWWBZFRZWVHO-UHFFFAOYSA-I Marvin 26.1 7 2026-09-22 +PA-N SMILE OC1Cc2c([*])c([*])c([*])c(C3C(O)C(Oc4cc([*])c([*])c([*])c34)c3c([*])c([*])c([*])c([*])c3[*])c2OC1c1c([*])c([*])c([*])c([*])c1[*] C30H10O4R16 0 Marvin 26.1 7 2026-09-22 +PALMATINE SMILE COc1cc2CC[n+]3cc4c(OC)c(OC)ccc4cc3-c2cc1OC C21H22NO4 1 Marvin 26.1 7 2026-09-22 +PALMATINE InChI InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 C21H22NO4 1 Marvin 26.1 7 2026-09-22 +PALMATINE InChIKey QUCQEUCGKKTEBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PALMITALDEHYDE SMILE CCCCCCCCCCCCCCCC=O C16H32O 0 Marvin 26.1 7 2026-09-22 +PALMITALDEHYDE InChI InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3 C16H32O 0 Marvin 26.1 7 2026-09-22 +PALMITALDEHYDE InChIKey NIOYUNMRJMEDGI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PALMITATE SMILE CCCCCCCCCCCCCCCC([O-])=O C16H31O2 -1 Marvin 26.1 7 2026-09-22 +PALMITATE InChI InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)/p-1 C16H31O2 -1 Marvin 26.1 7 2026-09-22 +PALMITATE InChIKey IPCSVZSSVZVIGE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PALMITOYLGLYCERONE-PHOSPHATE SMILE CCCCCCCCCCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O C19H35O7P -2 Marvin 26.1 7 2026-09-22 +PALMITOYLGLYCERONE-PHOSPHATE InChI InChI=1S/C19H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h2-17H2,1H3,(H2,22,23,24)/p-2 C19H35O7P -2 Marvin 26.1 7 2026-09-22 +PALMITOYLGLYCERONE-PHOSPHATE InChIKey MLWXSIMRTQAWHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PALMITYL-COA SMILE CCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +PALMITYL-COA InChI InChI=1S/C37H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h24-26,30-32,36,47-48H,4-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 +PALMITYL-COA InChIKey MNBKLUUYKPBKDU-BBECNAHFSA-I Marvin 26.1 7 2026-09-22 +PAMIDRONATE SMILE [NH3+]CCC(O)(P(O)([O-])=O)P(O)([O-])=O C3H10NO7P2 -1 Marvin 26.1 7 2026-09-22 +PAMIDRONATE InChI InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)/p-1 C3H10NO7P2 -1 Marvin 26.1 7 2026-09-22 +PAMIDRONATE InChIKey WRUUGTRCQOWXEG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PANTETHEINE-P SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=NCCS C11H20N2O7PS -3 Marvin 26.1 7 2026-09-22 +PANTETHEINE-P InChI InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/p-3/t9-/m0/s1 C11H20N2O7PS -3 Marvin 26.1 7 2026-09-22 +PANTETHEINE-P InChIKey JDMUPRLRUUMCTL-VIFPVBQESA-K Marvin 26.1 7 2026-09-22 +PANTOTHENATE SMILE CC(C)(CO)[C@@H](O)C([O-])=NCCC([O-])=O C9H15NO5 -2 Marvin 26.1 7 2026-09-22 +PANTOTHENATE InChI InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-2/t7-/m0/s1 C9H15NO5 -2 Marvin 26.1 7 2026-09-22 +PANTOTHENATE InChIKey GHOKWGTUZJEAQD-ZETCQYMHSA-L Marvin 26.1 7 2026-09-22 +PANTOTHENOL SMILE CC(C)(CO)C(O)C([O-])=NCCCO C9H18NO4 -1 Marvin 26.1 7 2026-09-22 +PANTOTHENOL InChI InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/p-1 C9H18NO4 -1 Marvin 26.1 7 2026-09-22 +PANTOTHENOL InChIKey SNPLKNRPJHDVJA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PANTOYL-LACTONE SMILE CC1(C)COC(=O)[C@@H]1O C6H10O3 0 Marvin 26.1 7 2026-09-22 +PANTOYL-LACTONE InChI InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1 C6H10O3 0 Marvin 26.1 7 2026-09-22 +PANTOYL-LACTONE InChIKey SERHXTVXHNVDKA-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +PAP-MALONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C34H43N12O28P5S -8 Marvin 26.1 7 2026-09-22 +PAP-MALONYL-COA InChI InChI=1S/C34H51N12O28P5S/c1-34(2,10-68-79(64,65)74-78(62,63)67-9-16-25(73-76(57,58)59)23(51)33(70-16)46-14-44-21-28(36)40-12-42-30(21)46)26(52)31(53)38-4-3-17(47)37-5-6-80-19(49)7-18(48)71-77(60,61)66-8-15-24(72-75(54,55)56)22(50)32(69-15)45-13-43-20-27(35)39-11-41-29(20)45/h11-16,22-26,32-33,50-52H,3-10H2,1-2H3,(H,37,47)(H,38,53)(H,60,61)(H,62,63)(H,64,65)(H2,35,39,41)(H2,36,40,42)(H2,54,55,56)(H2,57,58,59)/p-8/t15-,16-,22-,23-,24-,25-,26+,32-,33-/m1/s1 C34H43N12O28P5S -8 Marvin 26.1 7 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2026-09-22 +PHENYLACETATE SMILE [O-]C(=O)Cc1ccccc1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +PHENYLACETATE InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1 C8H7O2 -1 Marvin 26.1 7 2026-09-22 +PHENYLACETATE InChIKey WLJVXDMOQOGPHL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHENYLACETONITRILE SMILE N#CCc1ccccc1 C8H7N 0 Marvin 26.1 7 2026-09-22 +PHENYLACETONITRILE InChI InChI=1S/C8H7N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6H2 C8H7N 0 Marvin 26.1 7 2026-09-22 +PHENYLACETONITRILE InChIKey SUSQOBVLVYHIEX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PHENYLACETOTHIOHYDROXIMATE SMILE ON=C([S-])Cc1ccccc1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +PHENYLACETOTHIOHYDROXIMATE InChI InChI=1S/C8H9NOS/c10-9-8(11)6-7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)/p-1 C8H8NOS -1 Marvin 26.1 7 2026-09-22 +PHENYLACETOTHIOHYDROXIMATE InChIKey IHTJGIKQNHDTSX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHENYLETHANOLAMINE SMILE [NH3+]CC(O)c1ccccc1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +PHENYLETHANOLAMINE InChI 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SMILE [O-]C1=[NH+][C@@H](C([O-])=N1)c1ccccc1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +PHENYLHYDANTOIN InChI InChI=1S/C9H8N2O2/c12-8-7(10-9(13)11-8)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12,13)/p-1/t7-/m1/s1 C9H7N2O2 -1 Marvin 26.1 7 2026-09-22 +PHENYLHYDANTOIN InChIKey NXQJDVBMMRCKQG-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +PHENYLHYDRAZINE SMILE NNc1ccccc1 C6H8N2 0 Marvin 26.1 7 2026-09-22 +PHENYLHYDRAZINE InChI InChI=1S/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H2 C6H8N2 0 Marvin 26.1 7 2026-09-22 +PHENYLHYDRAZINE InChIKey HKOOXMFOFWEVGF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PHLORETATE SMILE Oc1ccc(CCC([O-])=O)cc1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +PHLORETATE InChI InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +PHLORETATE InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHLORETIN SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 +PHLORETIN InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-22 +PHLORETIN InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PHMB SMILE O.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H6HgO3 0 Marvin 26.1 7 2026-09-22 +PHMB InChI InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1 C7H6HgO3 0 Marvin 26.1 7 2026-09-22 +PHMB InChIKey WMHRYLDWLOGHSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHORBOL-1213-DIBUTANOATE SMILE CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC C28H40O8 0 Marvin 26.1 7 2026-09-22 +PHORBOL-1213-DIBUTANOATE InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +PHORBOL-1213-DIBUTANOATE InChIKey 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CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@@H](CO)OP([O-])(=O)OCC[NH3+])C([O-])=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@H](OP([O-])([O-])=O)[C@@H]1N=C([O-])C[C@H](O)CCCCCCCCCCC C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-22 +PHOSPHATIDYLETHANOLAMINE-KDO2 InChI InChI=1S/C86H160N3O40P3/c1-5-9-13-17-21-25-29-33-37-41-57(92)47-67(98)88-71-79(122-69(100)49-59(94)43-39-35-31-27-23-19-15-11-7-3)75(104)65(120-82(71)129-131(112,113)114)55-117-81-72(89-68(99)48-58(93)42-38-34-30-26-22-18-14-10-6-2)80(123-70(101)50-60(95)44-40-36-32-28-24-20-16-12-8-4)78(128-130(109,110)111)66(121-81)56-118-85(83(105)106)52-63(74(103)76(125-85)62(97)53-90)124-86(84(107)108)51-61(96)73(102)77(126-86)64(54-91)127-132(115,116)119-46-45-87/h57-66,71-82,90-97,102-104H,5-56,87H2,1-4H3,(H,88,98)(H,89,99)(H,105,106)(H,107,108)(H,115,116)(H2,109,110,111)(H2,112,113,114)/p-8/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-,86-/m1/s1 C86H152N3O40P3 -8 Marvin 26.1 7 2026-09-22 +PHOSPHATIDYLETHANOLAMINE-KDO2 InChIKey KRXYYUZJVIKNHD-FSGBJRFRSA-F Marvin 26.1 7 2026-09-22 +PHOSPHATIDYLINOSITOL-345-TRIPHOSPHATE SMILE O[C@H]1[C@@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1OP([O-])([O-])=O C11H13O22P4R2 -7 Marvin 26.1 7 2026-09-22 +PHOSPHO-ENOL-PYRUVATE SMILE [O-]C(=O)C(=C)OP([O-])([O-])=O C3H2O6P -3 Marvin 26.1 7 2026-09-22 +PHOSPHO-ENOL-PYRUVATE InChI InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-3 C3H2O6P -3 Marvin 26.1 7 2026-09-22 +PHOSPHO-ENOL-PYRUVATE InChIKey DTBNBXWJWCWCIK-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +PHOSPHONATE SMILE OP([O-])=O H2O3P -1 Marvin 26.1 7 2026-09-22 +PHOSPHONATE InChI InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-1 H2O3P -1 Marvin 26.1 7 2026-09-22 +PHOSPHONATE InChIKey ABLZXFCXXLZCGV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHOSPHOPYRUVATE SMILE CC(OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-22 +PHOSPHOPYRUVATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3 C3H4O6P -3 Marvin 26.1 7 2026-09-22 +PHOSPHOPYRUVATE InChIKey CSZRNWHGZPKNKY-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +PHOSPHORAMIDATE SMILE NP(O)([O-])=O H3NO3P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORAMIDATE InChI InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/p-1 H3NO3P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORAMIDATE InChIKey PTMHPRAIXMAOOB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-AMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-AMP InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(33-14)1-31-35(25,26)27)20(3-17-7)15-11(24)9(22)6(34-15)2-32-36(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H2,25,26,27)(H2,28,29,30)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H19N5O14P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-AMP InChIKey RTQMRTSPTLIIHM-KEOHHSTQSA-J Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-ATP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]2O)C1=N C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-ATP InChI InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H,31,32)(H,33,34)(H2,25,26,27)(H2,28,29,30)/p-5/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H20N5O20P4 -5 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-ATP InChIKey RKNHJBVBFHDXGR-KEOHHSTQSA-I Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE SMILE Nc1c([nH+]cn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O C9H12N3O9P -2 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChI InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1 C9H12N3O9P -2 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-CARBOXY-AMINOIMIDAZOLE InChIKey XFVULMDJZXYMSG-ZIYNGMLESA-L Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1[NH+]=C[O-] C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChI InChI=1S/C10H15N4O9P/c11-8(18)5-9(13-3-15)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1H2,(H2,11,18)(H,13,15)(H2,19,20,21)/p-2/t4-,6-,7-,10-/m1/s1 C10H13N4O9P -2 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMAMIDO-CARBOXAMIDE InChIKey ABCOOORLYAOBOZ-KQYNXXCUSA-L Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-4/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBOSYL-FORMIMINO-AICAR-P InChIKey QOUSHGMTBIIAHR-KEOHHSTQSA-J Marvin 26.1 7 2026-09-22 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P SMILE NC(=O)c1ncn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c1NC=NCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChI InChI=1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/p-4/t7-,8-,10+,11-,12-,15-/m1/s1 C15H21N5O15P2 -4 Marvin 26.1 7 2026-09-22 +PHOSPHORIBULOSYL-FORMIMINO-AICAR-P InChIKey BLKFNHOCHNCLII-GHVQHMAVSA-J Marvin 26.1 7 2026-09-22 +PHOSPHORYL-CHOLINE SMILE C[N+](C)(C)CCOP([O-])([O-])=O C5H13NO4P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORYL-CHOLINE InChI InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1 C5H13NO4P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORYL-CHOLINE InChIKey YHHSONZFOIEMCP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHOSPHORYL-ETHANOLAMINE SMILE [NH3+]CCOP([O-])([O-])=O C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORYL-ETHANOLAMINE InChI InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/p-1 C2H7NO4P -1 Marvin 26.1 7 2026-09-22 +PHOSPHORYL-ETHANOLAMINE InChIKey SUHOOTKUPISOBE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHOTINUS-LUCIFERIN SMILE Oc1ccc2nc(sc2c1)C1=N[C@H](CS1)C([O-])=O C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +PHOTINUS-LUCIFERIN InChI InChI=1S/C11H8N2O3S2/c14-5-1-2-6-8(3-5)18-10(12-6)9-13-7(4-17-9)11(15)16/h1-3,7,14H,4H2,(H,15,16)/p-1/t7-/m1/s1 C11H7N2O3S2 -1 Marvin 26.1 7 2026-09-22 +PHOTINUS-LUCIFERIN InChIKey BJGNCJDXODQBOB-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +PHTHALATE SMILE [O-]C(=O)c1ccccc1C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-22 +PHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-22 +PHTHALATE InChIKey XNGIFLGASWRNHJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PHTYOSPHINGOSINE-1-P SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O C18H39NO6P -1 Marvin 26.1 7 2026-09-22 +PHTYOSPHINGOSINE-1-P InChI InChI=1S/C18H40NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(20)18(21)16(19)15-25-26(22,23)24/h16-18,20-21H,2-15,19H2,1H3,(H2,22,23,24)/p-1/t16-,17+,18-/m0/s1 C18H39NO6P -1 Marvin 26.1 7 2026-09-22 +PHTYOSPHINGOSINE-1-P InChIKey AYGOSKULTISFCW-KSZLIROESA-M Marvin 26.1 7 2026-09-22 +PHYTANATE SMILE CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O C20H39O2 -1 Marvin 26.1 7 2026-09-22 +PHYTANATE InChI InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/p-1 C20H39O2 -1 Marvin 26.1 7 2026-09-22 +PHYTANATE InChIKey RLCKHJSFHOZMDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PHYTOALEXIN-CMPD SMILE O=C1Oc2cc3occc3cc2C=C1 C11H6O3 0 Marvin 26.1 7 2026-09-22 +PHYTOALEXIN-CMPD InChI InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H C11H6O3 0 Marvin 26.1 7 2026-09-22 +PHYTOALEXIN-CMPD InChIKey ZCCUUQDIBDJBTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PHYTOENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C40H64 0 Marvin 26.1 7 2026-09-22 +PHYTOENE InChI InChI=1S/C40H64/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,19-22,27-30H,13-18,23-26,31-32H2,1-10H3/b12-11+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ C40H64 0 Marvin 26.1 7 2026-09-22 +PHYTOENE InChIKey YVLPJIGOMTXXLP-KEKOKYSKSA-N Marvin 26.1 7 2026-09-22 +PHYTOL SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CO C20H40O 0 Marvin 26.1 7 2026-09-22 +PHYTOL InChI InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 C20H40O 0 Marvin 26.1 7 2026-09-22 +PHYTOL InChIKey BOTWFXYSPFMFNR-PYDDKJGSSA-N Marvin 26.1 7 2026-09-22 +PHYTOSPINGOSINE SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO C18H40NO3 1 Marvin 26.1 7 2026-09-22 +PHYTOSPINGOSINE InChI InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/p+1/t16-,17+,18-/m0/s1 C18H40NO3 1 Marvin 26.1 7 2026-09-22 +PHYTOSPINGOSINE InChIKey AERBNCYCJBRYDG-KSZLIROESA-O Marvin 26.1 7 2026-09-22 +PHYTYL-PYROPHOSPHATE SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H39O7P2 -3 Marvin 26.1 7 2026-09-22 +PHYTYL-PYROPHOSPHATE InChI InChI=1S/C20H42O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h15,17-19H,6-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H39O7P2 -3 Marvin 26.1 7 2026-09-22 +PHYTYL-PYROPHOSPHATE InChIKey ITPLBNCCPZSWEU-PYDDKJGSSA-K Marvin 26.1 7 2026-09-22 +PICOLINATE SMILE [O-]C(=O)c1ccccn1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +PICOLINATE InChI InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)/p-1 C6H4NO2 -1 Marvin 26.1 7 2026-09-22 +PICOLINATE InChIKey SIOXPEMLGUPBBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PINENE SMILE CC1=CC[C@@H]2CC1C2(C)C C10H16 0 Marvin 26.1 7 2026-09-22 +PINENE InChI InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9?/m1/s1 C10H16 0 Marvin 26.1 7 2026-09-22 +PINENE InChIKey GRWFGVWFFZKLTI-VEDVMXKPSA-N Marvin 26.1 7 2026-09-22 +PIPERAZINE SMILE C1C[NH2+]CCN1 C4H11N2 1 Marvin 26.1 7 2026-09-22 +PIPERAZINE InChI InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2/p+1 C4H11N2 1 Marvin 26.1 7 2026-09-22 +PIPERAZINE InChIKey GLUUGHFHXGJENI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +PIPERIDINE SMILE C1CC[NH2+]CC1 C5H12N 1 Marvin 26.1 7 2026-09-22 +PIPERIDINE InChI InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2/p+1 C5H12N 1 Marvin 26.1 7 2026-09-22 +PIPERIDINE InChIKey NQRYJNQNLNOLGT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +PKS15-1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PKS2 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PLASMENYLCHOLINE SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](CO\C=C\[*])OC([*])=O C11H20NO7PR2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINOL-1 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINOL-1 InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINOL-1 InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +PLASTOQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINONE InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINONE InChIKey FKUYMLZIRPABFK-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +PLASTOQUINONE-9 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)C1=O C53H80O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINONE-9 InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 0 Marvin 26.1 7 2026-09-22 +PLASTOQUINONE-9 InChIKey FKUYMLZIRPABFK-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +PMS SMILE COS([O-])(=O)=O.C[n+]1c2ccccc2nc2ccccc12 C14H14N2O4S 0 Marvin 26.1 7 2026-09-22 +PMS InChI InChI=1S/C13H11N2.CH4O4S/c1-15-12-8-4-2-6-10(12)14-11-7-3-5-9-13(11)15;1-5-6(2,3)4/h2-9H,1H3;1H3,(H,2,3,4)/q+1;/p-1 C14H14N2O4S 0 Marvin 26.1 7 2026-09-22 +PMS InChIKey RXGJTUSBYWCRBK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PNP-Modified-Glycosides SMILE [O-][N+](=O)c1ccc([*])cc1 C6H4NO2R 0 Marvin 26.1 7 2026-09-22 +PNP-PROPIONATE SMILE CCC(=O)Oc1ccc(cc1)[N+]([O-])=O C9H9NO4 0 Marvin 26.1 7 2026-09-22 +PNP-PROPIONATE InChI InChI=1S/C9H9NO4/c1-2-9(11)14-8-5-3-7(4-6-8)10(12)13/h3-6H,2H2,1H3 C9H9NO4 0 Marvin 26.1 7 2026-09-22 +PNP-PROPIONATE InChIKey DCQWRDUXRZSWHI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLY-CIS-POLYPRENYL-DIPHOSPHATE SMILE C\C(C[*])=C\CC\C(C)=C/COP([O-])(=O)OP(O)([O-])=O C10H17O7P2R -2 Marvin 26.1 7 2026-09-22 +POLY-GLUCOSYLATED-GLYCOGENINS SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](Oc3ccc(C[C@H]([NH2+][*])C([*])=O)cc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C21H29NO12R3 1 Marvin 26.1 7 2026-09-22 +POLY-HYDROXYLATED-TETRAKETIDE-PYRONE SMILE OC([*])CC1=CC(O)=CC(=O)O1 C7H7O4R 0 Marvin 26.1 7 2026-09-22 +POLY-OH-DEC-N SMILE CCCCCCC[C@H](CC(=O)O[C@H](CCCCCCC)CC(=O)O[C@H](CCCCCCC)CC([O-])=O)O[*] C30H54O7R -1 Marvin 26.1 7 2026-09-22 +POLY-OH-NON-N SMILE CCCCCC[C@H](CC(=O)O[C@H](CCCCCC)CC(=O)O[C@H](CCCCCC)CC([O-])=O)O[*] C27H48O7R -1 Marvin 26.1 7 2026-09-22 +POLYNEURIDINE-ALDEHYDE SMILE COC(=O)[C@@]1(C=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H]3C[C@@H]1\C(CN23)=C/C C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +POLYNEURIDINE-ALDEHYDE InChI InChI=1S/C21H22N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,11,15,17-18,22H,8-10H2,1-2H3/b12-3-/t15-,17+,18+,21-/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +POLYNEURIDINE-ALDEHYDE InChIKey BRJNQOSDCDNITN-VDMSZYBVSA-N Marvin 26.1 7 2026-09-22 +POLYPRENYL-PHOSPHATE SMILE C\C(C[*])=C\CC\C(C)=C/CC\C(C)=C\COP([O-])([O-])=O C15H24O4PR -2 Marvin 26.1 7 2026-09-22 +POLYPRENYL-PPI SMILE CC(C)=CCC\C=C\COP([O-])(=O)OP([O-])([O-])=O C9H15O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYPRENYL-PPI InChI InChI=1S/C9H18O7P2/c1-9(2)7-5-3-4-6-8-15-18(13,14)16-17(10,11)12/h4,6-7H,3,5,8H2,1-2H3,(H,13,14)(H2,10,11,12)/p-3/b6-4+ C9H15O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYPRENYL-PPI InChIKey YJTQQQQPZUKKGG-GQCTYLIASA-K Marvin 26.1 7 2026-09-22 +POLYPRENYLPHOSPHATE-GLUCOSE SMILE C\C(C[*])=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C11H19O9PR -1 Marvin 26.1 7 2026-09-22 +POLYRIBITOL-PHOSPHATE SMILE OCC(O)C(O)C(O)COP([O-])(=O)OC(O)C(O)C(O)C(O)COP([O-])(=O)OC(O)C(O)C(O)C(O)COP([O-])(=O)O[*] C15H31O24P3R -3 Marvin 26.1 7 2026-09-22 +POLYVINYL-ALCOHOL SMILE OC(C[*])CC(O)C[*] C5H10O2R2 0 Marvin 26.1 7 2026-09-22 +PORPHOBILINOGEN SMILE [NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O C10H13N2O4 -1 Marvin 26.1 7 2026-09-22 +PORPHOBILINOGEN InChI 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InChI=1S/C13H18N5O8P/c1-2-7(19)26-27(22,23)24-3-6-9(20)10(21)13(25-6)18-5-17-8-11(14)15-4-16-12(8)18/h4-6,9-10,13,20-21H,2-3H2,1H3,(H,22,23)(H2,14,15,16)/t6-,9-,10-,13-/m1/s1 C13H18N5O8P 0 Marvin 26.1 7 2026-09-22 +PROPIONYL_ADENYLATE InChIKey ZGNGGJLVZZHLQM-ZRFIDHNTSA-N Marvin 26.1 7 2026-09-22 +PROSTAGLANDIN-H2 SMILE CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC([O-])=O C20H31O5 -1 Marvin 26.1 7 2026-09-22 +PROSTAGLANDIN-H2 InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h4,7,12-13,15-19,21H,2-3,5-6,8-11,14H2,1H3,(H,22,23)/p-1/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 C20H31O5 -1 Marvin 26.1 7 2026-09-22 +PROSTAGLANDIN-H2 InChIKey YIBNHAJFJUQSRA-YNNPMVKQSA-M Marvin 26.1 7 2026-09-22 +PROT-CYS SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +PROTEIN-C-TERMINAL-S-ETC-CYSTEINE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C20H32N2O3R2S 0 Marvin 26.1 7 2026-09-22 +PROTEIN-C-TERMINAL-S-FARNESYL-L-CYSTEINE SMILE COC(=O)[C@H](CSC\C=C(/C)CC\C=C(/C)CCC=C(C)C)NC(=O)[C@H]([*])[NH2+][*] C21H35N2O3R2S 1 Marvin 26.1 7 2026-09-22 +PROTEIN-L-BETA-ISOASPARTATES SMILE [O-]C(=O)C(CC([*])=O)[NH2+][*] C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +PROTEIN-L-BETA-ISOSPARTATE-METHYL-ESTERS SMILE COC(=O)C(CC([*])=O)N[*] C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +PROTEIN-L-CITRULLINE SMILE NC(=O)NCCC[C@H]([NH2+][*])C([*])=O C6H12N3O2R2 1 Marvin 26.1 7 2026-09-22 +PROTEIN-LIPOYLLYSINE SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@H]1CCSS1)C([*])=O C14H25N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +PROTEIN-N-SAMP-LYSINE SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2R3 2 Marvin 26.1 7 2026-09-22 +PROTEIN-N-UBIQUITYL-LYSINE SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2R3 2 Marvin 26.1 7 2026-09-22 +PROTEIN-S-HYDROXY-CYSTEINE SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2R2S 1 Marvin 26.1 7 2026-09-22 +PROTOAPHIN-AGLUCONE SMILE CC1OC(C)C2=C(C1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2C(O)C(C)OC(C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-22 +PROTOAPHIN-AGLUCONE InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1 C30H27O11 -1 Marvin 26.1 7 2026-09-22 +PROTOAPHIN-AGLUCONE InChIKey KLZOEWZFKUESNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PROTOHEME SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 +PROTOHEME InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 +PROTOHEME InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 +PROTOPINE SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-22 +PROTOPINE InChI InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 C20H19NO5 0 Marvin 26.1 7 2026-09-22 +PROTOPINE InChIKey GPTFURBXHJWNHR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PROTOPORPHYRINOGEN SMILE Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C C34H38N4O4 -2 Marvin 26.1 7 2026-09-22 +PROTOPORPHYRINOGEN InChI InChI=1S/C34H40N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)/p-2 C34H38N4O4 -2 Marvin 26.1 7 2026-09-22 +PROTOPORPHYRINOGEN InChIKey UHSGPDMIQQYNAX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PROTOPORPHYRIN_IX SMILE Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32N4O4 -2 Marvin 26.1 7 2026-09-22 +PROTOPORPHYRIN_IX InChI InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35,38H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C34H32N4O4 -2 Marvin 26.1 7 2026-09-22 +PROTOPORPHYRIN_IX InChIKey KSFOVUSSGSKXFI-UJJXFSCMSA-L Marvin 26.1 7 2026-09-22 +PRPP SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])(=O)OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O14P3 -5 Marvin 26.1 7 2026-09-22 +PRPP InChI InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/p-5/t2-,3-,4-,5-/m1/s1 C5H8O14P3 -5 Marvin 26.1 7 2026-09-22 +PRPP InChIKey PQGCEDQWHSBAJP-TXICZTDVSA-I Marvin 26.1 7 2026-09-22 +PSEUDOCUMENE SMILE Cc1ccc(C)c(C)c1 C9H12 0 Marvin 26.1 7 2026-09-22 +PSEUDOCUMENE InChI InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3 C9H12 0 Marvin 26.1 7 2026-09-22 +PSEUDOCUMENE InChIKey GWHJZXXIDMPWGX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PSEUDOTROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +PSEUDOTROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8- C8H16NO 1 Marvin 26.1 7 2026-09-22 +PSEUDOTROPINE InChIKey CYHOMWAPJJPNMW-RNLVFQAGSA-O Marvin 26.1 7 2026-09-22 +PSEUDOURIDINE-5-P SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)c1cnc(O)nc1O C9H11N2O9P -2 Marvin 26.1 7 2026-09-22 +PSEUDOURIDINE-5-P InChI InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/p-2/t4-,5-,6-,7+/m1/s1 C9H11N2O9P -2 Marvin 26.1 7 2026-09-22 +PSEUDOURIDINE-5-P InChIKey MOBMOJGXNHLLIR-GBNDHIKLSA-L Marvin 26.1 7 2026-09-22 +PSICOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 +PSICOSE InChI InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +PSICOSE InChIKey BJHIKXHVCXFQLS-PUFIMZNGSA-N Marvin 26.1 7 2026-09-22 +PSICOSELYSINE SMILE [NH3+][C@@H](CCCC[NH2+]CC(=O)[C@H](O)[C@H](O)[C@H](O)CO)C([O-])=O C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +PSICOSELYSINE InChI InChI=1S/C12H24N2O7/c13-7(12(20)21)3-1-2-4-14-5-8(16)10(18)11(19)9(17)6-15/h7,9-11,14-15,17-19H,1-6,13H2,(H,20,21)/p+1/t7-,9+,10-,11+/m0/s1 C12H25N2O7 1 Marvin 26.1 7 2026-09-22 +PSICOSELYSINE InChIKey BFSYFTQDGRDJNV-CDEVMZEPSA-O Marvin 26.1 7 2026-09-22 +PSYCHOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C24H48NO7 1 Marvin 26.1 7 2026-09-22 +PSYCHOSINE InChI InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/p+1/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1 C24H48NO7 1 Marvin 26.1 7 2026-09-22 +PSYCHOSINE InChIKey HHJTWTPUPVQKNA-PIIMIWFASA-O Marvin 26.1 7 2026-09-22 +PTEROATE SMILE OC1=NC(=[NH2+])Nc2ncc(CNc3ccc(cc3)C([O-])=O)nc12 C14H12N6O3 0 Marvin 26.1 7 2026-09-22 +PTEROATE InChI InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21) C14H12N6O3 0 Marvin 26.1 7 2026-09-22 +PTEROATE InChIKey JOAQINSXLLMRCV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PTEROCARPANS SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2([*])Oc3c(c([*])c([*])c([*])c3[*])C12[*] C15HO2R11 0 Marvin 26.1 7 2026-09-22 +PTS-I-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +PTS-I-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +PTSH-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3OR2 1 Marvin 26.1 7 2026-09-22 +PTSH-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +PTSI-MONOMER SMILE [*][NH2+][C@@H](Cc1cnc[nH]1)C([*])=O C6H8N3OR2 1 Marvin 26.1 7 2026-09-22 +PTSI-PHOSPHORYLATED SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +PURINE SMILE c1nc2cncnc2[nH]1 C5H4N4 0 Marvin 26.1 7 2026-09-22 +PURINE InChI InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) C5H4N4 0 Marvin 26.1 7 2026-09-22 +PURINE InChIKey KDCGOANMDULRCW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PUROMYCIN SMILE COc1ccc(CC([NH3+])C([O-])=N[C@H]2[C@H](CO)O[C@@H]([C@H]2O)n2cnc3c(ncnc23)N(C)C)cc1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +PUROMYCIN InChI InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16-,18-,22-/m0/s1 C22H29N7O5 0 Marvin 26.1 7 2026-09-22 +PUROMYCIN InChIKey RXWNCPJZOCPEPQ-IILKTRGOSA-N Marvin 26.1 7 2026-09-22 +PUTRESCINE SMILE [NH3+]CCCC[NH3+] C4H14N2 2 Marvin 26.1 7 2026-09-22 +PUTRESCINE InChI InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/p+2 C4H14N2 2 Marvin 26.1 7 2026-09-22 +PUTRESCINE InChIKey KIDHWZJUCRJVML-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +PYL-tRNA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +PYOCYANINE-RED SMILE Oc1cccc2nc3ccccc3nc12 C12H8N2O 0 Marvin 26.1 7 2026-09-22 +PYOCYANINE-RED InChI InChI=1S/C12H8N2O/c15-11-7-3-6-10-12(11)14-9-5-2-1-4-8(9)13-10/h1-7,15H C12H8N2O 0 Marvin 26.1 7 2026-09-22 +PYOCYANINE-RED InChIKey SVRNCBGWUMMBQB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRAZINAMIDE SMILE OC(=N)c1cnccn1 C5H5N3O 0 Marvin 26.1 7 2026-09-22 +PYRAZINAMIDE InChI InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9) C5H5N3O 0 Marvin 26.1 7 2026-09-22 +PYRAZINAMIDE InChIKey IPEHBUMCGVEMRF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRAZINOIC-ACID SMILE [O-]C(=O)c1cnccn1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +PYRAZINOIC-ACID InChI InChI=1S/C5H4N2O2/c8-5(9)4-3-6-1-2-7-4/h1-3H,(H,8,9)/p-1 C5H3N2O2 -1 Marvin 26.1 7 2026-09-22 +PYRAZINOIC-ACID InChIKey NIPZZXUFJPQHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PYRAZOLE SMILE c1cn[nH]c1 C3H4N2 0 Marvin 26.1 7 2026-09-22 +PYRAZOLE InChI InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) C3H4N2 0 Marvin 26.1 7 2026-09-22 +PYRAZOLE InChIKey WTKZEGDFNFYCGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRAZOLIDINE SMILE C1CNNC1 C3H8N2 0 Marvin 26.1 7 2026-09-22 +PYRAZOLIDINE InChI InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2 C3H8N2 0 Marvin 26.1 7 2026-09-22 +PYRAZOLIDINE InChIKey USPWKWBDZOARPV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRIDINE SMILE c1ccncc1 C5H5N 0 Marvin 26.1 7 2026-09-22 +PYRIDINE InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H C5H5N 0 Marvin 26.1 7 2026-09-22 +PYRIDINE InChIKey JUJWROOIHBZHMG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRIDOXAL SMILE Cc1ncc(CO)c(C=O)c1O C8H9NO3 0 Marvin 26.1 7 2026-09-22 +PYRIDOXAL InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 C8H9NO3 0 Marvin 26.1 7 2026-09-22 +PYRIDOXAL InChIKey RADKZDMFGJYCBB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRIDOXAL_PHOSPHATE SMILE Cc1ncc(COP([O-])([O-])=O)c(C=O)c1O C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +PYRIDOXAL_PHOSPHATE InChI InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/p-2 C8H8NO6P -2 Marvin 26.1 7 2026-09-22 +PYRIDOXAL_PHOSPHATE InChIKey NGVDGCNFYWLIFO-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE SMILE Cc1ncc(CO)c(C[NH3+])c1O C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE InChI InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3/p+1 C8H13N2O2 1 Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE InChIKey NHZMQXZHNVQTQA-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(C[NH3+])c1O C8H12N2O5P -1 Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE-5P InChI InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)/p-1 C8H12N2O5P -1 Marvin 26.1 7 2026-09-22 +PYRIDOXAMINE-5P InChIKey ZMJGSOSNSPKHNH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PYRIDOXINE SMILE Cc1ncc(CO)c(CO)c1O C8H11NO3 0 Marvin 26.1 7 2026-09-22 +PYRIDOXINE InChI InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 C8H11NO3 0 Marvin 26.1 7 2026-09-22 +PYRIDOXINE InChIKey LXNHXLLTXMVWPM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRIDOXINE-5P SMILE Cc1ncc(COP([O-])([O-])=O)c(CO)c1O C8H10NO6P -2 Marvin 26.1 7 2026-09-22 +PYRIDOXINE-5P InChI InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)/p-2 C8H10NO6P -2 Marvin 26.1 7 2026-09-22 +PYRIDOXINE-5P InChIKey WHOMFKWHIQZTHY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PYRIMIDINE-5-NUCLEOTIDE SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C[NH+]=CC=C1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-22 +PYRIMIDINE-5-NUCLEOTIDE InChI InChI=1S/C9H15N2O7P/c12-7-6(4-17-19(14,15)16)18-9(8(7)13)11-3-1-2-10-5-11/h1-3,6-9,12-13H,4-5H2,(H2,14,15,16)/p-1/t6-,7-,8-,9-/m1/s1 C9H14N2O7P -1 Marvin 26.1 7 2026-09-22 +PYRIMIDINE-5-NUCLEOTIDE InChIKey IMMVEDGQFAPQQH-FNCVBFRFSA-M Marvin 26.1 7 2026-09-22 +PYRIMIDINE-RING SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-22 +PYRIMIDINE-RING InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-22 +PYRIMIDINE-RING InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYROGALLOL SMILE Oc1cccc(O)c1O C6H6O3 0 Marvin 26.1 7 2026-09-22 +PYROGALLOL InChI InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H C6H6O3 0 Marvin 26.1 7 2026-09-22 +PYROGALLOL InChIKey WQGWDDDVZFFDIG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +PYRROLE-2-CARBOXYLATE SMILE [O-]C(=O)c1ccc[nH]1 C5H4NO2 -1 Marvin 26.1 7 2026-09-22 +PYRROLE-2-CARBOXYLATE InChI InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)/p-1 C5H4NO2 -1 Marvin 26.1 7 2026-09-22 +PYRROLE-2-CARBOXYLATE InChIKey WRHZVMBBRYBTKZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +PYRROLIDINE SMILE C1CC[NH2+]C1 C4H10N 1 Marvin 26.1 7 2026-09-22 +PYRROLIDINE InChI InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1 C4H10N 1 Marvin 26.1 7 2026-09-22 +PYRROLIDINE InChIKey RWRDLPDLKQPQOW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +PYRROLINE-HYDROXY-CARBOXYLATE SMILE O[C@@H]1C[C@H](N=C1)C([O-])=O C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +PYRROLINE-HYDROXY-CARBOXYLATE InChI InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h2-4,7H,1H2,(H,8,9)/p-1/t3-,4+/m1/s1 C5H6NO3 -1 Marvin 26.1 7 2026-09-22 +PYRROLINE-HYDROXY-CARBOXYLATE InChIKey WFOFKRKDDKGRIK-DMTCNVIQSA-M Marvin 26.1 7 2026-09-22 +PYRUVATE SMILE CC(=O)C([O-])=O C3H3O3 -1 Marvin 26.1 7 2026-09-22 +PYRUVATE InChI InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1 C3H3O3 -1 Marvin 26.1 7 2026-09-22 +PYRUVATE InChIKey LCTONWCANYUPML-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Palmitoleoyl-ACPs SMILE CCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Palmitoleoyl-lipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29OR 0 Marvin 26.1 7 2026-09-22 +Palmitoleoyl-phospholipid SMILE CCCCCC\C=C/CCCCCCCC([*])=O C16H29OR 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-DL-carnitine SMILE CCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C C23H45NO4 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-DL-carnitine InChI InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3 C23H45NO4 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-DL-carnitine InChIKey XOMRRQXKHMYMOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Palmitoyl-PKS2 SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Palmitoyl-lipid SMILE CCCCCCCCCCCCCCCC([*])=O C16H31OR 0 Marvin 26.1 7 2026-09-22 +Paramylon SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[*])[C@H]3O)[C@H]2O)[C@@H]1O C18H30O16R2 0 Marvin 26.1 7 2026-09-22 +Partially-Acetylated-Chitosans SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]5[NH3+])[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3[NH3+])[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1[*] C34H61N5O21R2 2 Marvin 26.1 7 2026-09-22 +PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PchF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Pectin SMILE COC(=O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]3C(=O)OC)O[C@@H]2C(=O)OC)[C@H](O)[C@@H](O)[C@H]1[*] C21H30O17R2 0 Marvin 26.1 7 2026-09-22 +PedD-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PedF-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PedF-intermediate-1 SMILE C[C@H]1O[C@@](O)(CC(=O)NCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C26H43N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +PedF-intermediate-2 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H](O)C[C@@H](O)C(C)(C)\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C34H57N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +PedF-intermediate-3 SMILE C[C@H]1O[C@@](O)(CC(=O)NC[C@@H]2C[C@@H](O)C(C)(C)C(C[C@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O2)CC(=C)[C@H]1C C36H61N4O15PR2S 0 Marvin 26.1 7 2026-09-22 +PedI-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PedI-intermediate-1 SMILE C[C@@H](O)[C@H](C)C(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +PedI-intermediate-2 SMILE C[C@@H](O)[C@H](C)C(O)(CC([O-])=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H39N3O13PR2S -1 Marvin 26.1 7 2026-09-22 +PedI-intermediate-3 SMILE C[C@@H](O)[C@H](C)C(\CC([O-])=O)=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H37N3O12PR2S -1 Marvin 26.1 7 2026-09-22 +PedI-intermediate-4 SMILE C[C@@H](O)[C@H](C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +PedI-intermediate-5 SMILE C[C@H]1O[C@@](O)(CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)CC(=C)[C@H]1C C24H40N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +PedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Pentapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C10H12N5O6R5 0 Marvin 26.1 7 2026-09-22 +Pentitols SMILE OCC(O)C(O)C(O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +Pentitols InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 C5H12O5 0 Marvin 26.1 7 2026-09-22 +Pentitols InChIKey HEBKCHPVOIAQTA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Pep-Ile-or-Leu-or-Val-Phe-Gly-His SMILE [O-]C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C21H25N7O6R3 1 Marvin 26.1 7 2026-09-22 +Pep-Ile-or-Leu-or-Val-Phe-Gly-His-Asp SMILE [O-]C(=O)C[C@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C27H31N9O9R5 1 Marvin 26.1 7 2026-09-22 +PepB-Aminopeptidase-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Peptidase-1-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Peptide-3-hydroxy-L-Aspartates SMILE OC([C@H]([NH2+][*])C([*])=O)C([O-])=O C4H5NO4R2 0 Marvin 26.1 7 2026-09-22 +Peptide-C-terminal-Glycines SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Peptide-Holder-Alternative SMILE [NH3+][C@@H]([*])C([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +Peptide-N-terminal-L-Ala-g-D-Glu-Lys SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H]([*])C([*])=O)C([O-])=O C16H28N5O6R2 1 Marvin 26.1 7 2026-09-22 +Peptide-Peptidoglycan-NAcMur SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20R2 -1 Marvin 26.1 7 2026-09-22 +Peptide-With-YG SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)NCC([*])=O)cc1 C13H15N3O4R3 1 Marvin 26.1 7 2026-09-22 +Peptide-containing-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +Peptide-containing-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N4O3R4 2 Marvin 26.1 7 2026-09-22 +Peptide-containing-Lysine-or-Arginines SMILE [*]CCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C9H13N3O3R5 1 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3R2 1 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Aspartate SMILE [O-]C(=O)C[C@H]([NH2+][*])C([O-])=O C4H5NO4R -1 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Glycine SMILE [O-]C(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-L-alanine SMILE C[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C5H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3R2 1 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Lysine-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N7O4R2 2 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Lysine-Lysine SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C14H29N5O4R2 2 Marvin 26.1 7 2026-09-22 +Peptide-with-C-terminal-Lysine-or-Arginine SMILE [O-]C(=O)[C@H](CCC[*])NC(=O)[C@H]([*])[NH2+][*] C7H11N2O3R3 0 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Alanine SMILE C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C5H9N2O2R2 1 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2R2 2 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Aspartate SMILE [NH3+][C@@H](CC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C6H8N2O4R2 0 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Cysteine SMILE [NH3+][C@@H](CS)C(=O)N[C@@H]([*])C([*])=O C5H9N2O2R2S 1 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Leucine SMILE CC(C)C[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +Peptide-with-N-terminal-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N3O2R2 2 Marvin 26.1 7 2026-09-22 +Peptide-with-internal-arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C10H18N6O3R4 2 Marvin 26.1 7 2026-09-22 +Peptide-with-internal-glycine SMILE [*][NH2+][C@@H]([*])C(=O)NCC(=O)N[C@@H]([*])C([*])=O C6H8N3O3R4 1 Marvin 26.1 7 2026-09-22 +Peptide-with-penultimate-Glycine SMILE [O-]C(=O)[C@H]([*])NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C6H8N3O4R3 0 Marvin 26.1 7 2026-09-22 +Peptides SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Peptides-holder SMILE [O-]C(=O)[C@H]([*])[NH2+][*] C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 +Peptides-with-Lys-Arg-bond SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N8O4R4 3 Marvin 26.1 7 2026-09-22 +Peptides-with-Lys-Lys-bond SMILE [NH3+]CCCC[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([*])[NH2+][*])C(=O)N[C@@H]([*])C([*])=O C16H31N6O4R4 3 Marvin 26.1 7 2026-09-22 +Peptides-with-pro-in-3rd-position SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@@H]([*])C([*])=O C11H15N4O4R4 1 Marvin 26.1 7 2026-09-22 +Peptidoglyan-DAP-5peptide-segment SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H62N8O22R2 -2 Marvin 26.1 7 2026-09-22 +Peptidoglycan-DD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCCC([*])NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C127H201N14O43P2R5 -4 Marvin 26.1 7 2026-09-22 +Peptidoglycan-Dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H126N16O39R2 -2 Marvin 26.1 7 2026-09-22 +Peptidoglycan-GlcNAC SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H63N8O20R2 -1 Marvin 26.1 7 2026-09-22 +Peptidoglycan-LD-crosslinks SMILE C[C@@H](NC(=O)[C@H](CCC[C@@H]([*])NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C69H106N13O35R5 -2 Marvin 26.1 7 2026-09-22 +Peptidoglycan-Monomer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C39H64N8O20R -1 Marvin 26.1 7 2026-09-22 +Peptidoglycan-With-Cle-Pentagly-Bridges SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(N)=O)C([O-])=O C95H155N27O46R2 0 Marvin 26.1 7 2026-09-22 +Peptidoglycan-With-Cleaved-Nac SMILE C\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC([O-])=O)C(=O)N[C@@H]([*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)[C@H]1NC(C)=O C82H129N6O21P2R -4 Marvin 26.1 7 2026-09-22 +Peptidoglycan-dimer SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H214N16O45P2R2 -4 Marvin 26.1 7 2026-09-22 +Peptidoglycan-tetrapeptides SMILE C[C@H]([NH3+])C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C([O-])=O)C([O-])=O C17H30N5O7R 0 Marvin 26.1 7 2026-09-22 +Peptidoglycan-with-DAP-pentapeptide SMILE C[C@@H](O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +Peptidoglycan-with-DAP-pentapeptide InChI InChI=1S/C95H156N8O28P2/c1-58(2)30-19-31-59(3)32-20-33-60(4)34-21-35-61(5)36-22-37-62(6)38-23-39-63(7)40-24-41-64(8)42-25-43-65(9)44-26-45-66(10)46-27-47-67(11)48-28-49-68(12)54-55-125-132(121,122)131-133(123,124)130-95-82(101-74(18)107)86(85(79(57-105)128-95)129-94-81(100-73(17)106)84(110)83(109)78(56-104)127-94)126-72(16)89(113)97-70(14)88(112)103-77(93(119)120)52-53-80(108)102-76(51-29-50-75(96)92(117)118)90(114)98-69(13)87(111)99-71(15)91(115)116/h30,32,34,36,38,40,42,44,46,48,54,69-72,75-79,81-86,94-95,104-105,109-110H,19-29,31,33,35,37,39,41,43,45,47,49-53,55-57,96H2,1-18H3,(H,97,113)(H,98,114)(H,99,111)(H,100,106)(H,101,107)(H,102,108)(H,103,112)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)/p-11/b59-32+,60-34+,61-36-,62-38-,63-40-,64-42-,65-44-,66-46-,67-48-,68-54-/t69-,70+,71-,72-,75+,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,94-,95-/m1/s1 C95H145N8O28P2 -11 Marvin 26.1 7 2026-09-22 +Peptidoglycan-with-DAP-pentapeptide InChIKey OXJNZXDFVLDLEI-SCFQAJETSA-C Marvin 26.1 7 2026-09-22 +Peptidoglycan-with-L-lysine-pentapeptide SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC[NH3+])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@H]3O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)O[C@@H]2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C133H215N16O45P2R -4 Marvin 26.1 7 2026-09-22 +Peptidoglycans SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCC([NH3+])[*])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C78H124N16O39R4 -2 Marvin 26.1 7 2026-09-22 +Peptidyl-Carrier-Protein-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Peptidyl-Dipeptidase-A-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4R4 0 Marvin 26.1 7 2026-09-22 +Peptidyl-Dipeptidase-B-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4R4 0 Marvin 26.1 7 2026-09-22 +Peptidyl-Dipeptidase-Dcp-Substrates SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C6H7N3O4R4 0 Marvin 26.1 7 2026-09-22 +Peptidyl-Form-Lipoprotein-N-terminus SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H](CSC[C@H](COC([*])=O)OC([*])=O)C([*])=O C12H15N3O7R5S 1 Marvin 26.1 7 2026-09-22 +Perillyl-Alcohols SMILE CC(=C)C1CCC(CO)=CC1 C10H16O 0 Marvin 26.1 7 2026-09-22 +Perillyl-Alcohols InChI InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 C10H16O 0 Marvin 26.1 7 2026-09-22 +Perillyl-Alcohols InChIKey NDTYTMIUWGWIMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Perillyl-CoA SMILE CC(=C)C1CCC(=CC1)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +Perillyl-CoA InChI InChI=1S/C31H48N7O17P3S/c1-17(2)18-5-7-19(8-6-18)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(3,4)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h7,15-16,18,20,23-25,29,40-41H,1,5-6,8-14H2,2-4H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/t18?,20-,23-,24-,25+,29-/m1/s1 C31H43N7O17P3S -5 Marvin 26.1 7 2026-09-22 +Perillyl-CoA InChIKey OXKCUIYSFSJEKA-GIOVMEBGSA-I Marvin 26.1 7 2026-09-22 +Peroxides SMILE [*]OO[*] O2R2 0 Marvin 26.1 7 2026-09-22 +Persulfurated-L-cysteine-desulfurases SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Perthiols SMILE SS[*] HRS2 0 Marvin 26.1 7 2026-09-22 +Petrosel-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Petroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Phe-Phenylalanine-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccccc1 C23H36N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Phenolcarboxyphthiodiolenones SMILE CC(C([O-])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H51O6R -1 Marvin 26.1 7 2026-09-22 +Phenolic-Donors SMILE Oc1ccc([*])cc1 C6H5OR 0 Marvin 26.1 7 2026-09-22 +Phenolphthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C32H58O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiocerol-B SMILE CO[C@H](C)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H55O4R2 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolenone SMILE C\C(=C/CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H49O4R2 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H52O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolenone-B SMILE CC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H50O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolone SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(=O)C[*] C30H51O4R2 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H54O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)C(C)=O C30H52O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiotriol SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1)[C@H](O)C[*] C30H53O4R2 0 Marvin 26.1 7 2026-09-22 +Phenolphthiotriol-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C31H56O4R 0 Marvin 26.1 7 2026-09-22 +Phenolphthiotriol-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCC[*]c1ccc(O)cc1 C30H54O4R 0 Marvin 26.1 7 2026-09-22 +Phenols SMILE Oc1c([*])c([*])c([*])c([*])c1[*] C6HOR5 0 Marvin 26.1 7 2026-09-22 +Phenothiazines SMILE N1c2ccccc2Sc2ccccc12 C12H9NS 0 Marvin 26.1 7 2026-09-22 +Phenothiazines InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H C12H9NS 0 Marvin 26.1 7 2026-09-22 +Phenothiazines InChIKey WJFKNYWRSNBZNX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Phenoxyl-rad-of-phenolic-donors SMILE [O]c1ccc([*])cc1 C6H4OR 0 Marvin 26.1 7 2026-09-22 +Phenyl-Acetates SMILE CC(=O)Oc1c([*])c([*])c([*])c([*])c1[*] C8H3O2R5 0 Marvin 26.1 7 2026-09-22 +Phenyl-cobamides SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4\C(=C/C5=N/C(=C(C)\C6=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)[CoH--]34[*])/[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C59H86CoN11O15PR 0 Marvin 26.1 7 2026-09-22 +Phenylalkanoates SMILE OC(=O)[*]Cc1ccccc1 C8H8O2R 0 Marvin 26.1 7 2026-09-22 +Phenylalkanoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[*]Cc1ccccc1 C29H39N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Phosphatase-2A-leucine SMILE CC(C)C[C@H]([NH2+][*])C([O-])=O C6H12NO2R 0 Marvin 26.1 7 2026-09-22 +Phosphatase-2A-leucine-methyl-ester SMILE COC(=O)[C@H](CC(C)C)[NH2+][*] C7H15NO2R 1 Marvin 26.1 7 2026-09-22 +Phosphatidyl-myo-inositol-6-acyl-mannose SMILE O[C@H]1[C@H](O)[C@@H](COC([*])=O)O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H]1O C18H25O19PR3 -1 Marvin 26.1 7 2026-09-22 +Phosphatidyl-myo-inositol-Man-6-acyl-Man SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O[C@H]3O[C@H](COC([*])=O)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C24H35O24PR3 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-32-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-32-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-34-0 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-34-1 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-34-2 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-34-3 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-34-4 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylglycerols-40-8 SMILE OC[C@H](O)COP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O C8H12O10PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphatidylinositols SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OP([O-])(=O)OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H]1O C11H16O13PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphinates SMILE [O-]P([*])=O HO2PR -1 Marvin 26.1 7 2026-09-22 +Phospho-alpha-glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4CO)O[C@@H]3COP([O-])([O-])=O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O[*] C24H39O24PR2 -2 Marvin 26.1 7 2026-09-22 +Phospho-erythrulosamine-lysine-protein SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7PR2 0 Marvin 26.1 7 2026-09-22 +Phosphoacetylglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Phosphoacetylglucosamine-Mutase-P SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphocholine-Glycoconjugates SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4PR 0 Marvin 26.1 7 2026-09-22 +Phosphocholine-Lipopolysaccahrides SMILE C[N+](C)(C)CCOP([O-])(=O)O[*] C5H13NO4PR 0 Marvin 26.1 7 2026-09-22 +Phosphoglucomutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Phosphoglucosamine-Mutase SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Phosphoglycerides SMILE [O-]P(=O)(O[*])OC[C@@H](COC([*])=O)OC([*])=O C5H5O8PR3 -1 Marvin 26.1 7 2026-09-22 +Phospholipid-Cis-Olefinic-Fatty-Acids SMILE CC\C=C/CCCCCCCC([*])=O C12H21OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-Cyclopropane-Fatty-Acids SMILE CCC1CC1CCCCCCCC([*])=O C13H23OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-Oleate SMILE CCCCCCCC\C=C/CCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-Olefinic-Fatty-Acids SMILE CCC=CCCCCCCCC([*])=O C12H21OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-Trans-Olefinic-Fatty-Acids SMILE CC\C=C\CCCCCCCC([*])=O C12H21OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-cis-vaccenate SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-elaidate SMILE CCCCCCCC\C=C\CCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-palmitelaidate SMILE CCCCCC\C=C\CCCCCCCC([*])=O C16H29OR 0 Marvin 26.1 7 2026-09-22 +Phospholipid-trans-vaccenate SMILE CCCCCC\C=C\CCCCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Phospholipids SMILE [O-]P(=O)(O[*])OCC(COC([*])=O)OC([*])=O C5H5O8PR3 -1 Marvin 26.1 7 2026-09-22 +Phosphomannans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@H](OP([O-])(=O)O[*])[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C36H61O34PR -1 Marvin 26.1 7 2026-09-22 +Phosphorylated-Caldesmon-Proteins SMILE [O-][P](=O)(=O)O* O4PR -1 Marvin 26.1 7 2026-09-22 +Phosphorylated-Phosphoglucosamine-Mutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphorylated-beta-phosphoglucomutase SMILE [O-]P([O-])(=O)OC(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO6PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphorylated-phosphoglucomutase SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Phosphoserines SMILE [NH3+]C(COP([O-])([O-])=O)C([O-])=O C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +Phosphoserines InChI InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO6P -2 Marvin 26.1 7 2026-09-22 +Phosphoserines InChIKey BZQFBWGGLXLEPQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PhsA SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PhsB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PhsC SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Phthioceranic-Acids SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*])C[C@H](C)C[C@H](C)C[C@H](C)C([O-])=O C26H49O2R2 -1 Marvin 26.1 7 2026-09-22 +Phthioceranyl-CoA SMILE C[C@H](C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)C[C@@H](C)C[C@@H](C)C[C@@H]([*])CCC[*] C47H81N7O17P3R2S -3 Marvin 26.1 7 2026-09-22 +Phthiocerol-A SMILE CC[C@@H](OC)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C28H57O3R 0 Marvin 26.1 7 2026-09-22 +Phthiocerol-B SMILE COC(C)C(C)CCCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C27H55O3R 0 Marvin 26.1 7 2026-09-22 +Phthiocerols SMILE CO[C@H](C[*])[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H54O3R2 0 Marvin 26.1 7 2026-09-22 +Phthiodiolenone-A SMILE CCC(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H51O3R 0 Marvin 26.1 7 2026-09-22 +Phthiodiolenone-B SMILE CC(=O)C(\C)=C\CCCC(O)CC(O)CCCCCCCCCCCCCCC[*] C26H49O3R 0 Marvin 26.1 7 2026-09-22 +Phthiodiolenones SMILE C\C(=C/CCCC(O)CC(O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H48O3R2 0 Marvin 26.1 7 2026-09-22 +Phthiodiolone-A SMILE CCC(=O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H53O3R 0 Marvin 26.1 7 2026-09-22 +Phthiodiolone-B SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(C)=O C26H51O3R 0 Marvin 26.1 7 2026-09-22 +Phthiodiolones SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])C(=O)C[*] C26H50O3R2 0 Marvin 26.1 7 2026-09-22 +Phthiotriols SMILE C[C@@H](CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*])[C@H](O)C[*] C26H52O3R2 0 Marvin 26.1 7 2026-09-22 +Phthiotriols-A SMILE CC[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C27H55O3R 0 Marvin 26.1 7 2026-09-22 +Phthiotriols-B SMILE C[C@@H](O)[C@@H](C)CCCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCC[*] C26H53O3R 0 Marvin 26.1 7 2026-09-22 +Phycocyanobilins SMILE CCC1=C(C)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])[C@H](C)/C/4=C\C)c(C)c3CCC([O-])=O)\C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycocyanobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycocyanobilins InChIKey INPDFIMLLXXDOQ-UAWLBFNISA-K Marvin 26.1 7 2026-09-22 +Phycoerythrobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/N=C(C[C@@H]3N=C(O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycoerythrobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,19,26,35H,2,9-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,27-14-,28-15-/t19-,26+/m1/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycoerythrobilins InChIKey IGJXAXFFKKRFKU-KIDFMOEESA-K Marvin 26.1 7 2026-09-22 +Phycourobilins SMILE CCC1=C(C)C(O)=N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3N=C([O-])C(CC)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycourobilins InChI InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h15,26-27,35H,7-14H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b28-15-/t26-,27+/m1/s1 C33H39N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycourobilins InChIKey KDCCOOGTVSRCHX-YYVBKQGDSA-K Marvin 26.1 7 2026-09-22 +Phycoviolobilins SMILE CCC1=C(C)C(=CC2=[NH+]\C(=C/c3[nH]c(C[C@@H]4N=C([O-])C(C)=C4C=C)c(C)c3CCC([O-])=O)C(CCC([O-])=O)=C2C)N=C1[O-] C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycoviolobilins InChI InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13,15,27,35H,1,8-12,14H2,2-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b26-13?,28-15-/t27-/m0/s1 C33H35N4O6 -3 Marvin 26.1 7 2026-09-22 +Phycoviolobilins InChIKey TXDMUDAXGMSXPS-BXLPSJFGSA-K Marvin 26.1 7 2026-09-22 +Phytoceramides SMILE OC[C@H](NC([*])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C19H37NO4R2 0 Marvin 26.1 7 2026-09-22 +Phytochromobilins SMILE C\C=C1/[C@@H](C)C([O-])=N/C/1=C\c1[nH]c(\C=C2/[NH+]=C(/C=C3\N=C([O-])C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +Phytochromobilins InChI InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p-3/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1 C33H33N4O6 -3 Marvin 26.1 7 2026-09-22 +Phytochromobilins InChIKey DKMLMZVDTGOEGU-UAWLBFNISA-K Marvin 26.1 7 2026-09-22 +Phytosphingosines SMILE [NH3+][C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H39NO3R 1 Marvin 26.1 7 2026-09-22 +Pi SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +Pi InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +Pi InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +PigG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PigG-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +PigG-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PigH-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +PigJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PigJ-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Pimeloyl-ACP-methyl-esters SMILE COC(=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H38N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Pimeloyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCC([O-])=O C21H35N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +Pivaloyl-AprA SMILE CC(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Plant-Arabinogalactans-I SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O[*])[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C39H64O33R2 0 Marvin 26.1 7 2026-09-22 +Plant-Arabinogalactans-II SMILE OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](OC[C@@H]4O[C@@H](OC[C@H]5O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)O[C@@H](O[C@H]8[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]8O)[C@@H]7O)[C@@H]6O)[C@H](O)[C@@H](O[*])[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C49H80O41R2 0 Marvin 26.1 7 2026-09-22 +Plant-Ceramide-Phosphate SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])([O-])=O)NC([*])=O C19H37NO6PR -2 Marvin 26.1 7 2026-09-22 +Plant-Ceramides-I SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +Plant-Ceramides-II SMILE CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H38NO3R 0 Marvin 26.1 7 2026-09-22 +Plant-Ceramides-III SMILE CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H38NO4R 0 Marvin 26.1 7 2026-09-22 +Plant-Ceramides-IV SMILE CCCCCCCCCC=CCCC[C@@H](O)[C@@H](O)[C@H](CO)NC([*])=O C19H36NO4R 0 Marvin 26.1 7 2026-09-22 +Plant-ceramides-V SMILE CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)[*] C20H40NO5R 0 Marvin 26.1 7 2026-09-22 +Plasmalogens SMILE [O-]P(=O)(O[*])OC[C@@H](CO\C=C\[*])OC([*])=O C6H7O7PR3 -1 Marvin 26.1 7 2026-09-22 +Plasmanyl-Phospholipids SMILE [O-]P(=O)(O[*])OC[C@@H](COC[*])OC([*])=O C5H7O7PR3 -1 Marvin 26.1 7 2026-09-22 +Plasmanylcholine SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@@H](COC[*])OC([*])=O C10H20NO7PR2 0 Marvin 26.1 7 2026-09-22 +Plastocyanin-Reduced SMILE [*][*][Cu+]([*][*])([*][*])[*][*] CuR8 1 Marvin 26.1 7 2026-09-22 +Plastocyanins SMILE [*][*][Cu]([*][*])([*][*])[*][*] CuR8 0 Marvin 26.1 7 2026-09-22 +Plastoquinols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c(C)c(C)c1O C53H82O2 0 Marvin 26.1 7 2026-09-22 +Plastoquinols InChI InChI=1S/C53H82O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39,54-55H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H82O2 0 Marvin 26.1 7 2026-09-22 +Plastoquinols InChIKey IJBLJLREWPLEPB-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +PltL-Cl-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc(Cl)[nH]1 C19H28ClN4O9PR2S 0 Marvin 26.1 7 2026-09-22 +PltL-Cl2-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(Cl)c(Cl)[nH]1 C19H27Cl2N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +PltL-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +PltL-Pre-Pyoluteorin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(=O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H35Cl2N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +PltL-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PmsG SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Poly-3-hydroxyoctanoate SMILE CCCCC[C@H](CC(=O)O[C@H](CCCCC)CC(=O)O[C@H](CCCCC)CC([O-])=O)O[*] C24H42O7R -1 Marvin 26.1 7 2026-09-22 +Poly-6-Phosphogluco-Maltodextrins SMILE OC1O[C@H](CO[*])[C@@H](O[C@H]2O[C@H](CO[*])[C@@H](O[C@H]3O[C@H](CO[*])[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C18H28O15R4 0 Marvin 26.1 7 2026-09-22 +Poly-A-Tails SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)O[*])[C@H]1O C20H23N10O16P3R2 -2 Marvin 26.1 7 2026-09-22 +Poly-ADP-Riboses SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]4O[C@@H](O[*])[C@H](O)[C@@H]4O)O[C@H]3n3cnc4c(N)[nH+]cnc34)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O[*])[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C45H59N15O40P6R2 -4 Marvin 26.1 7 2026-09-22 +Poly-Gamma-D-Glutamate SMILE [O-]C(=O)[C@H]([*])CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12R2 -4 Marvin 26.1 7 2026-09-22 +Poly-Gamma-Glutamates SMILE [O-]C(=O)C([*])CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12R2 -4 Marvin 26.1 7 2026-09-22 +Poly-Gamma-Glutamylcysteine-Glycines SMILE [O-]C(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](NC(=O)[C@H](CS)NC(=O)CC[C@H]([NH2+][*])C([O-])=O)C([O-])=O C18H26N5O10RS2 -2 Marvin 26.1 7 2026-09-22 +Poly-Gamma-L-Glutamate SMILE [O-]C(=O)[C@@H]([*])CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC([*])=O)C([O-])=O)C([O-])=O)C([O-])=O C20H23N3O12R2 -4 Marvin 26.1 7 2026-09-22 +Poly-Hydroxybutyrate SMILE C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC([O-])=O)O[*] C12H18O7R -1 Marvin 26.1 7 2026-09-22 +Poly-Ribosyl-Ribitol-P SMILE OC[C@H]1O[C@@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[C@H]2[C@@H](O)[C@H](OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)O[*])O[C@@H]2CO)[C@H](O)[C@@H]1O C20H37O23P2R -2 Marvin 26.1 7 2026-09-22 +Poly-beta-D-Mannuronate SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]5O)C([O-])=O)[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C30H35O31R2 -5 Marvin 26.1 7 2026-09-22 +Polyhydroxyalkanoates SMILE [O-]C(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])OC(=O)C[C@@H]([*])O[*] C9H9O7R4 -1 Marvin 26.1 7 2026-09-22 +Polyisoprenyl-Diphosphates SMILE C\C(C[*])=C/COP([O-])(=O)OP(O)([O-])=O C5H9O7P2R -2 Marvin 26.1 7 2026-09-22 +Polyisoprenyl-Monophosphates SMILE C\C(C[*])=C/COP([O-])([O-])=O C5H8O4PR -2 Marvin 26.1 7 2026-09-22 +Polyketide-ACP-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Polyketide-synthase-PKS13 SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Polymannose-GlcNAc SMILE CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[*])[C@@H](O)[C@H](O[*])[C@@H]2O)[C@@H]1O C14H23NO11R2 0 Marvin 26.1 7 2026-09-22 +Polymannuronates SMILE O[C@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@@H](O[*])[C@H](O)[C@@H]4O)C([O-])=O)[C@H](O)[C@@H]3O)C([O-])=O)[C@H](O)[C@@H]2O)C([O-])=O)[C@H](O[C@H]1O[*])C([O-])=O C24H28O25R2 -4 Marvin 26.1 7 2026-09-22 +Polynucleotide-No-3P SMILE O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H]([*])[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C15H19O16P3R7 -3 Marvin 26.1 7 2026-09-22 +Polynucleotides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1OP([O-])(=O)O[*] C15H19O16P3R7 -3 Marvin 26.1 7 2026-09-22 +Polyphosphates SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])([*])=O HO9P3R -3 Marvin 26.1 7 2026-09-22 +Polyprenyl-Mannosyl-Phosphates SMILE C\C(C[*])=C/COP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C11H19O9PR -1 Marvin 26.1 7 2026-09-22 +Polysaccharides SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Polysaccharides-mannuronate-residues SMILE O[C@@H]1[C@H](O)C(O[*])O[C@@H]([C@@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +Polysaccharides-with-L-guluronates SMILE O[C@@H]1[C@H](O)C(O[*])O[C@H]([C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +Pombe-galactomannans SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](COC4O[C@H](CO[C@H]5O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H]3OC[C@H]3O[C@H](OC[C@H]4O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C42H70O36R2 0 Marvin 26.1 7 2026-09-22 +Pombe-pyruvoyl-galactomannans SMILE C[C@]1(OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO[C@H]5O[C@H](CO[C@H]6O[C@H](CO[*])[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)O[C@@H]4OC[C@H]4O[C@H](OC[C@H]5O[C@H](O[*])[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C45H71O38R2 -1 Marvin 26.1 7 2026-09-22 +Porphyran-With-Anhydrogalactose-Residues SMILE COC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@@H]2[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@H]5CO[C@@H]4[C@H](O)[C@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C25H38O19R2 0 Marvin 26.1 7 2026-09-22 +Porphyrans SMILE COC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H]5CO[C@H]4[C@H](O)[C@H](O[*])O5)[C@@H]3O)O[C@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1O C25H39O23R2S -1 Marvin 26.1 7 2026-09-22 +Porphyrins SMILE c1cc2cc3ccc(cc4ccc(cc5ccc(cc1n2)[nH]5)n4)[nH]3 C20H14N4 0 Marvin 26.1 7 2026-09-22 +Porphyrins InChI InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21,24H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12- C20H14N4 0 Marvin 26.1 7 2026-09-22 +Porphyrins InChIKey RKCAIXNGYQCCAL-CEVVSZFKSA-N Marvin 26.1 7 2026-09-22 +PpsAE-PKS-Protein SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +PqqA-Proteins SMILE Oc1ccc(C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CCC([O-])=O)[NH2+][*])C([*])=O)cc1 C20H22N5O8R5 0 Marvin 26.1 7 2026-09-22 +PqqA-Proteins-with-linked-Glu-Tyr SMILE Oc1ccc2C[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CC(C([O-])=O)c1c2)[NH2+][*])C([*])=O C20H20N5O8R5 0 Marvin 26.1 7 2026-09-22 +PqsC SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +PqsC-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +PqsD SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +PqsD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Pre-Mitomycin-C-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cc(O)c2[C@@H](CO)[C@@H](O)[C@H]3[NH2+][C@H]3CNc2c1 C27H41N5O12PR2S 1 Marvin 26.1 7 2026-09-22 +Pre-Mycobactin SMILE CC1OC(=NC1C(=O)NC(CCCCN(O)C(=O)\C=C\CCCCCCCCCC[*])C(=O)OCCC(=O)NC1CCCCN(O)C1=O)c1ccccc1O C39H58N5O10R 0 Marvin 26.1 7 2026-09-22 +Pre-mRNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2R -1 Marvin 26.1 7 2026-09-22 +Pre-mRNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2R -2 Marvin 26.1 7 2026-09-22 +Pre-mRNA-Containing-GA SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c(N)[nH+]cnc34)[C@H]2O)C(=O)N1 C20H23N10O17P3R2 -2 Marvin 26.1 7 2026-09-22 +Pre-tRNA-3-prime-half-molecules SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C5H8O7PR2 -1 Marvin 26.1 7 2026-09-22 +Pre-tRNA-3-prime-half-molecules-5P SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +Pre-tRNA-5-prime-half-molecules SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])[C@@H]2OP([O-])(=O)O[C@H]12 C5H6O9P2R2 -2 Marvin 26.1 7 2026-09-22 +Pre-tRNA-5-prime-half-molecules-2P SMILE O[C@@H]1[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]1OP([O-])([O-])=O C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +Primary-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Primary-Aliphatic-Amides SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +Primary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC[*] CH2O4RS -1 Marvin 26.1 7 2026-09-22 +Primary-Amides SMILE NC([*])=O CH2NOR 0 Marvin 26.1 7 2026-09-22 +Primary-Amines SMILE [NH3+]C[*] CH5NR 1 Marvin 26.1 7 2026-09-22 +Primary-Nitroalkanes SMILE [O-][N+]([*])=O NO2R 0 Marvin 26.1 7 2026-09-22 +Pro-tRNA-2-O-MeCytidine4 SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Pro-tRNA-2-O-MeCytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Pro-tRNA-Cytidine4 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Pro-tRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +Proansamitocin-intermediate-PKS SMILE CO\C(=C/C=C/C(C)Cc1cc(N)cc(O)c1)C(=O)CC(O)C(C)\C=C(/C)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H59N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Prolipoprotein-Cysteines SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Prolyl-PCP-AprL SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +Prolyltripeptides SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N1CCC[C@H]1C([O-])=O C9H13N3O4R2 0 Marvin 26.1 7 2026-09-22 +Propanoyl-ACP SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Propanoyl-SpnA SMILE CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Propionyl-CoA-CO2-ligases SMILE [*]NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)NC([*])=O C17H27N5O4R2S 0 Marvin 26.1 7 2026-09-22 +Prot-1-hydroxy-2-oxopropylalanine SMILE OCC(=O)C[C@H]([NH2+][*])C([*])=O C5H8NO3R2 1 Marvin 26.1 7 2026-09-22 +Prot-Alanines SMILE C[C@H]([NH2+][*])C([*])=O C3H6NOR2 1 Marvin 26.1 7 2026-09-22 +Prot-Glycinamides SMILE NC(=O)CNC(=O)[C@H]([*])[NH2+][*] C4H8N3O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-2-amino-5-hydroxy-6-oxohexanoate SMILE OC(CC[C@H]([NH2+][*])C([*])=O)C=O C6H10NO3R2 1 Marvin 26.1 7 2026-09-22 +Protein-2-amino-6-oxohexanoate SMILE [*][NH2+][C@@H](CCCC=O)C([*])=O C6H10NO2R2 1 Marvin 26.1 7 2026-09-22 +Protein-3-Hydroxy-L-Arginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2R2 2 Marvin 26.1 7 2026-09-22 +Protein-3-O-Ubiquitinyl-L-threonine SMILE C[C@@H](OC(=O)C[NH2+][*])[C@H]([NH2+][*])C([*])=O C6H11N2O3R3 2 Marvin 26.1 7 2026-09-22 +Protein-3-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1CC([NH2+][*])C([*])=O C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-3S-hydroxy-L-lysine SMILE [NH3+]CCC[C@H](O)[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +Protein-5-hydroxy-L-lysine SMILE [NH3+]CC(O)CC[C@H]([NH2+][*])C([*])=O C6H14N2O2R2 2 Marvin 26.1 7 2026-09-22 +Protein-6-N-octanoyl-lysine SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C14H27N2O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-Aggregates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Protein-Ala-2N-2S-Acetate SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](S)C([O-])=O C5H9N2O3RS 0 Marvin 26.1 7 2026-09-22 +Protein-Ala-Ser-Gly SMILE C[C@H]([NH2+][*])C(=O)NC(CO)C(=O)NCC([*])=O C8H14N3O4R2 1 Marvin 26.1 7 2026-09-22 +Protein-Ala-ThiaGlu SMILE C[C@H]([NH2+][*])C(=O)N[C@@H](SCC([O-])=O)C([O-])=O C7H10N2O5RS -1 Marvin 26.1 7 2026-09-22 +Protein-Amino-Acids SMILE [*][NH2+]C([*])C([*])=O C2H3NOR3 1 Marvin 26.1 7 2026-09-22 +Protein-Arginine-Aminocarbinol SMILE CC(=O)C(O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C9H18N4O3R2 2 Marvin 26.1 7 2026-09-22 +Protein-Arginine-Imidazolidine SMILE CC1(O)[NH+]=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1O C9H18N4O3R2 2 Marvin 26.1 7 2026-09-22 +Protein-Arginine-MGH1 SMILE CC1N=C(NCCC[C@H]([NH2+][*])C([*])=O)NC1=O C9H15N4O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-Arginine-Phosphates SMILE [O-]P([O-])(=O)NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H13N4O4PR2 0 Marvin 26.1 7 2026-09-22 +Protein-C-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N5O3R2 1 Marvin 26.1 7 2026-09-22 +Protein-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3R 0 Marvin 26.1 7 2026-09-22 +Protein-Cysteine-Hemithioacetal SMILE CC(=O)C(O)SC[C@H]([NH2+][*])C([*])=O C6H10NO3R2S 1 Marvin 26.1 7 2026-09-22 +Protein-D-amino-Acids SMILE [*][NH2+][C@H]([*])C([*])=O C2H3NOR3 1 Marvin 26.1 7 2026-09-22 +Protein-D-serines SMILE OC[C@@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Protein-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Protein-Dithiols SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Protein-GalNAc-GlcNAc-D-Man-6P-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H43N3O20PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-GalNAc-GlcNAc-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C26H44N3O17R2 1 Marvin 26.1 7 2026-09-22 +Protein-GlcNAc-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C18H31N2O12R2 1 Marvin 26.1 7 2026-09-22 +Protein-Glutamates SMILE [O-]C(=O)CCC([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Protein-Glycines SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +Protein-His-FADH2 SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(Nc2cc1Cn1cncc1C[C@H]([NH2+][*])C([*])=O)C(=O)NC(=O)N3 C33H40N12O16P2R2 0 Marvin 26.1 7 2026-09-22 +Protein-His-FIN5O SMILE Cc1cc2N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)C3=C(C(=O)NC(=O)[N-]3)[N+](=O)c2cc1Cn1c[nH+]cc1C[C@H]([NH2+][*])C([*])=O C33H39N12O17P2R2 1 Marvin 26.1 7 2026-09-22 +Protein-His-pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)n4cnc(C[C@H]([NH2+][*])C([*])=O)c4)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C45H52N21O34P7R3 -5 Marvin 26.1 7 2026-09-22 +Protein-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +Protein-L-Amino-Acid-L-Serine SMILE OC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-L-Amino-Acid-L-Threonine SMILE C[C@@H](O)[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C6H10N2O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-L-Arginines SMILE NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C6H14N4OR2 2 Marvin 26.1 7 2026-09-22 +Protein-L-Asparagine SMILE NC(=O)C[C@H]([NH2+][*])C([*])=O C4H7N2O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-L-Aspartates SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +Protein-L-Hydroxylarginines SMILE NC(=[NH2+])NCC[C@@H](O)[C@H]([NH2+][*])C([*])=O C6H14N4O2R2 2 Marvin 26.1 7 2026-09-22 +Protein-L-Leucine SMILE CC(C)C[C@H]([NH2+][*])C([*])=O C6H12NOR2 1 Marvin 26.1 7 2026-09-22 +Protein-L-Methionine-S-Oxides SMILE CS(=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-L-Ornithines SMILE [NH3+]CCC[C@H]([NH2+][*])C([*])=O C5H12N2OR2 2 Marvin 26.1 7 2026-09-22 +Protein-L-Ser-L-Asp SMILE OC[C@H]([NH2+][*])C(=O)N[C@@H](CC([O-])=O)C([*])=O C7H10N2O5R2 0 Marvin 26.1 7 2026-09-22 +Protein-L-Ser-or-L-Thr-L-Pro SMILE OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H12N2O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-L-Ser-or-L-Thr-P-L-Pro SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C(=O)N1CCC[C@H]1C([*])=O C8H11N2O6PR3 -1 Marvin 26.1 7 2026-09-22 +Protein-L-amino-Acids SMILE [*][NH2+][C@@H]([*])C([*])=O C2H3NOR3 1 Marvin 26.1 7 2026-09-22 +Protein-L-amino-acid-L-cysteine SMILE SC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([*])=O C5H8N2O2R3S 1 Marvin 26.1 7 2026-09-22 +Protein-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Protein-L-methionine SMILE CSCC[C@H]([NH2+][*])C([*])=O C5H10NOR2S 1 Marvin 26.1 7 2026-09-22 +Protein-L-methionine-R-S-oxides SMILE C[S@@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-L-methionine-S-S-oxides SMILE C[S@](=O)CC[C@H]([NH2+][*])C([*])=O C5H10NO2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-L-phenylalanine SMILE [*][NH2+][C@@H](Cc1ccccc1)C([*])=O C9H10NOR2 1 Marvin 26.1 7 2026-09-22 +Protein-L-serine-or-L-threonine SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2R3 1 Marvin 26.1 7 2026-09-22 +Protein-L-serines SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Protein-L-valine SMILE CC(C)[C@H]([NH2+][*])C([*])=O C5H10NOR2 1 Marvin 26.1 7 2026-09-22 +Protein-Lysine-Aminocarbinol SMILE CC(=O)C(O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C9H18N2O3R2 2 Marvin 26.1 7 2026-09-22 +Protein-Methyloxazole SMILE Cc1oc(nc1C([*])=O)[C@H]([*])[NH2+][*] C6H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-Methyloxazoline SMILE C[C@H]1OC(=N[C@@H]1C([*])=O)[C@H]([*])[NH2+][*] C6H8N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-N-6-octanoyl-lysines SMILE CCCCCCCC(=O)N[*] C8H16NOR 0 Marvin 26.1 7 2026-09-22 +Protein-N-Nprime-omega-dimethyl-arginine SMILE CN\C(NCCC[C@H]([NH2+][*])C([*])=O)=[NH+]\C C8H18N4OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N-Terminal-Prolines SMILE [*]C(=O)[C@@H]1CCC[NH2+]1 C5H9NOR 1 Marvin 26.1 7 2026-09-22 +Protein-N-acetyl-D-glucosamin-L-serine SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OCC([NH2+][*])C([*])=O C11H19N2O7R2 1 Marvin 26.1 7 2026-09-22 +Protein-N-acetyl-D-glucosamine-L-thr SMILE C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H]([NH2+][*])C([*])=O C12H21N2O7R2 1 Marvin 26.1 7 2026-09-22 +Protein-N-methyl-histidines SMILE Cn1c[nH+]c(C[C@H]([NH2+][*])C([*])=O)c1 C7H11N3OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N-omega-dimethyl-arginine SMILE CN(C)C(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C8H18N4OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N-omega-methyl-arginine SMILE CNC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N-phosphohistidine SMILE [O-]P([O-])(=O)n1cnc(CC([NH2+][*])C([*])=O)c1 C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-N-terminal-5-oxo-prolines SMILE [*][C@H](NC(=O)[C@@H]1CCC(=O)N1)C([*])=O C7H8N2O3R2 0 Marvin 26.1 7 2026-09-22 +Protein-N-terminal-L-Arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C([*])=O C6H15N4OR 2 Marvin 26.1 7 2026-09-22 +Protein-N-terminal-L-Lysine SMILE [NH3+]CCCC[C@H]([NH3+])C([*])=O C6H15N2OR 2 Marvin 26.1 7 2026-09-22 +Protein-N-terminal-L-threonine SMILE C[C@@H](O)[C@H]([NH3+])C([*])=O C4H9NO2R 1 Marvin 26.1 7 2026-09-22 +Protein-N-terminal-N-Ac-L-threonine SMILE C[C@@H](O)[C@H](NC(C)=O)C([*])=O C6H10NO3R 0 Marvin 26.1 7 2026-09-22 +Protein-N-trimethyl-L-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N5-alkylglutamines SMILE [*]CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-N5-methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-N5-methyl-arginine SMILE CN(CCC[C@H]([NH2+][*])C([*])=O)C(N)=[NH2+] C7H16N4OR2 2 Marvin 26.1 7 2026-09-22 +Protein-N6-5-glutamyl-lysine-crosslinks SMILE [*][NH2+][C@@H](CCCCNC(=O)CC[C@H]([NH2+][*])C([*])=O)C([*])=O C11H19N3O3R4 2 Marvin 26.1 7 2026-09-22 +Protein-N6-5-glutamyl-serotonin SMILE Oc1ccc2[nH]cc(CCNC(=O)CC[C@H]([NH2+][*])C([*])=O)c2c1 C15H18N3O3R2 1 Marvin 26.1 7 2026-09-22 +Protein-N6-acy-L-lysine SMILE [*][NH2+][C@@H](CCCCNC([*])=O)C([*])=O C7H12N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-Ox-Disulfides SMILE [*][NH2+][C@H]1CSSC[C@H]([NH2+][*]NC1=O)C([*])=O C6H11N3O2R3S2 2 Marvin 26.1 7 2026-09-22 +Protein-Oxazole SMILE [*][NH2+][C@@H]([*])c1nc(co1)C([*])=O C5H4N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-Oxazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CO1)C([*])=O C5H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-Phosphoserines SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-Phosphothreonines SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-Prolines SMILE [*]N1CCC[C@H]1C([*])=O C5H7NOR2 0 Marvin 26.1 7 2026-09-22 +Protein-Red-Disulfides SMILE SC[C@H]([NH2+][*])C(=O)N[*][NH2+][C@@H](CS)C([*])=O C6H13N3O2R3S2 2 Marvin 26.1 7 2026-09-22 +Protein-S-Acetyl-Cysteines SMILE CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H8NO2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-S-Acyl-Cysteines SMILE [*][NH2+][C@@H](CSC([*])=O)C([*])=O C4H5NO2R3S 1 Marvin 26.1 7 2026-09-22 +Protein-S-farnesyl-L-cysteines SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOR2S 1 Marvin 26.1 7 2026-09-22 +Protein-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOR2S 1 Marvin 26.1 7 2026-09-22 +Protein-S3-hydroxy-L-histidine SMILE O[C@@H]([C@H]([NH2+][*])C([*])=O)c1c[nH]cn1 C6H8N3O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-Ser-3-O-Glu SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)OCC([NH2+][*])C([*])=O C8H13N2O5R2 1 Marvin 26.1 7 2026-09-22 +Protein-Ser-or-Thr-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H16N6O8PR3 0 Marvin 26.1 7 2026-09-22 +Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5PR3 -1 Marvin 26.1 7 2026-09-22 +Protein-Serines SMILE OCC([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Protein-Thiazole SMILE [*][NH2+][C@@H]([*])c1nc(cs1)C([*])=O C5H4N2OR3S 1 Marvin 26.1 7 2026-09-22 +Protein-Thiazoline SMILE [*][NH2+][C@@H]([*])C1=N[C@@H](CS1)C([*])=O C5H6N2OR3S 1 Marvin 26.1 7 2026-09-22 +Protein-Thr-3-O-Glu SMILE C[C@@H](OC(=O)[C@@H]([NH3+])CCC([O-])=O)C([NH2+][*])C([*])=O C9H15N2O5R2 1 Marvin 26.1 7 2026-09-22 +Protein-Tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2R2 1 Marvin 26.1 7 2026-09-22 +Protein-ULC-ceramide-Gln SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*]OC(=O)CC[C@H]([NH2+][*])C([*])=O)[C@H](O)[*] C31H58N2O6R4 1 Marvin 26.1 7 2026-09-22 +Protein-With-C-Terminal-Pro SMILE [O-]C(=O)C1CCCN1C(=O)[C@@H]([*])[NH2+][*] C7H10N2O3R2 0 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-Asn SMILE NC(=O)C[C@H]([NH3+])C([*])=O C4H8N2O2R 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-D-AminoAcids SMILE [NH3+][C@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-Gly SMILE [NH3+]CC([*])=O C2H5NOR 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-L-Amino-Acid SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H6N2O2R3 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-Met SMILE CSCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H13N2O2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-Pro SMILE [*][C@@H](NC(=O)[C@@H]1CCC[NH2+]1)C([*])=O C7H11N2O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-Tryptophans SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C13H14N3O2R2 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-X-Pro SMILE [NH3+][C@@H]([*])C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C9H13N3O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-With-N-Terminal-X-Trp SMILE [NH3+][C@@H]([*])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([*])C([*])=O C15H16N4O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-X-Ser-Protein SMILE OC[C@H](NC(=O)C([*])[NH2+][*])C([*])=O C5H8N2O3R3 1 Marvin 26.1 7 2026-09-22 +Protein-alpha-D-mannosyl-L-Thr SMILE C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C10H18NO7R2 1 Marvin 26.1 7 2026-09-22 +Protein-alpha-L-Glutamates SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Protein-dehydrobutyrine SMILE C\C=C(/N[*])C([*])=O C4H5NOR2 0 Marvin 26.1 7 2026-09-22 +Protein-disaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C19H32N3O11R2 1 Marvin 26.1 7 2026-09-22 +Protein-erythrulosamines SMILE OC[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H20N2O4R2 2 Marvin 26.1 7 2026-09-22 +Protein-flavinated-threonines SMILE C[C@@H](OP([O-])(=O)OCC(O)C(O)C(O)CN1C2=NC(=O)NC(=O)C2=Nc2cc(C)c(C)cc12)[C@H]([NH2+][*])C([*])=O C21H26N5O10PR2 0 Marvin 26.1 7 2026-09-22 +Protein-formylglycine SMILE [*]N[C@@H](C=O)C([*])=O C3H3NO2R2 0 Marvin 26.1 7 2026-09-22 +Protein-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6R2 2 Marvin 26.1 7 2026-09-22 +Protein-gamma-glutamates SMILE [O-]C(=O)[C@@H](CCC([*])=O)[NH2+][*] C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Protein-heptasaccharide-L-asn SMILE C[C@H]1O[C@H](NC(=O)CC([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O C60H98N9O36R2 1 Marvin 26.1 7 2026-09-22 +Protein-hydroxyprolines SMILE O[C@@H]1C[C@H](N([*])C1)C([*])=O C5H7NO2R2 0 Marvin 26.1 7 2026-09-22 +Protein-nitrosothiol-L-alanine SMILE [*][NH2+][C@@H](CSN=O)C([*])=O C3H5N2O2R2S 1 Marvin 26.1 7 2026-09-22 +Protein-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-phospho-erythrulosamines SMILE OC[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C10H19N2O7PR2 0 Marvin 26.1 7 2026-09-22 +Protein-phospho-fructosamines SMILE OC[C@@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9PR2 0 Marvin 26.1 7 2026-09-22 +Protein-phospho-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H23N2O9PR2 0 Marvin 26.1 7 2026-09-22 +Protein-phospho-ribulosamines SMILE OC[C@@H](O)[C@@H](OP([O-])([O-])=O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H21N2O8PR2 0 Marvin 26.1 7 2026-09-22 +Protein-pi-phospho-L-histidines SMILE [O-]P([O-])(=O)n1cncc1C[C@H]([NH2+][*])C([*])=O C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-psicosamines SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C12H24N2O6R2 2 Marvin 26.1 7 2026-09-22 +Protein-ribulosamines SMILE OC[C@@H](O)[C@@H](O)C(=O)C[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C11H22N2O5R2 2 Marvin 26.1 7 2026-09-22 +Protein-serine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C13H18N6O8PR2 1 Marvin 26.1 7 2026-09-22 +Protein-tauphospho-L-histidines SMILE [O-]P([O-])(=O)n1cnc(C[C@H]([NH2+][*])C([*])=O)c1 C6H7N3O4PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-threonine-adenylate SMILE C[C@@H](OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12)[C@H]([NH2+][*])C([*])=O C14H20N6O8PR2 1 Marvin 26.1 7 2026-09-22 +Protein-trisaccharide-L-ser SMILE C[C@H]1O[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C25H42N3O16R2 1 Marvin 26.1 7 2026-09-22 +Protein-tyrosine-O-sulfates SMILE [O-]S(=O)(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5R2S 0 Marvin 26.1 7 2026-09-22 +Protein-tyrosine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@@H](O)[C@H]1O C19H22N6O8PR2 1 Marvin 26.1 7 2026-09-22 +Protein-tyrosine-phosphates SMILE [O-]P([O-])(=O)Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H9NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Protein-with-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C7H9N2O5R2 -1 Marvin 26.1 7 2026-09-22 +Protein-with-N-terminal-formylmethionine SMILE CSCC[C@H](NC=O)C(=O)N[C@@H]([*])C([*])=O C8H12N2O3R2S 0 Marvin 26.1 7 2026-09-22 +Protein-with-Pro-Pro-bond SMILE [*][NH2+][C@H]([*])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H]([*])C([*])=O C14H19N4O4R4 1 Marvin 26.1 7 2026-09-22 +Proteins-Basic-C-terminal-Amino-Acids SMILE [O-]C(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C4H5N2O3R3 0 Marvin 26.1 7 2026-09-22 +Proteins-L-Threonines SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2R2 1 Marvin 26.1 7 2026-09-22 +Proteins-With-C-Terminal-Ser SMILE OC[C@H]([NH2+][*])C([O-])=O C3H6NO3R 0 Marvin 26.1 7 2026-09-22 +Proteins-With-N-Terminal-Asp SMILE [NH3+][C@@H](CC([O-])=O)C([*])=O C4H6NO3R 0 Marvin 26.1 7 2026-09-22 +Proteins-hydroxyproline-arabinofuranoses SMILE OC[C@@H]1OC(O[C@@H]2C[C@H](N([*])C2)C([*])=O)[C@H](O)[C@H]1O C10H15NO6R2 0 Marvin 26.1 7 2026-09-22 +Proteins-with-N-Terminal-L-Glutamate SMILE [NH3+][C@@H](CCC([O-])=O)C(=O)N[C@@H]([*])C([*])=O C7H10N2O4R2 0 Marvin 26.1 7 2026-09-22 +Proteins-with-N-Terminal-L-Glutamine SMILE NC(=O)CC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C7H12N3O3R2 1 Marvin 26.1 7 2026-09-22 +Proteins-with-N-terminal-L-arginine SMILE NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H]([*])C([*])=O C8H17N5O2R2 2 Marvin 26.1 7 2026-09-22 +Prothrombins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +Protopanaxadiol-type-3OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C C30H51O3R 0 Marvin 26.1 7 2026-09-22 +Protopanaxadiol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[*])C(C)(C)[C@@H]3CC[C@@]21C C30H50O3R2 0 Marvin 26.1 7 2026-09-22 +Protopanaxatriol-type-6OH-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C C30H51O4R 0 Marvin 26.1 7 2026-09-22 +Protopanaxatriol-type-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](C[C@@]21C)O[*] C30H50O4R2 0 Marvin 26.1 7 2026-09-22 +Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Pseudolysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Pseudomonic-Acid-B-ACP SMILE C[C@H](O)[C@H](C)C1OC1C[C@@]1(O)CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H]1O C40H68N3O17PR2S 0 Marvin 26.1 7 2026-09-22 +Pseudomonic-Acids SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC([O-])=O)[C@H](O)[C@@H]1O C26H42O8R2 -1 Marvin 26.1 7 2026-09-22 +Pseudomonoyl-CoAs SMILE C[C@H](O)[C@H](C)C1[*]C1C[C@@]1([*])CO[C@@H](C\C(C)=C\C(=O)OCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)[nH+]cnc23)[C@H](O)[C@@H]1O C47H74N7O23P3R2S -3 Marvin 26.1 7 2026-09-22 +Pterins SMILE NC1=Nc2ncc([*])nc2C(=O)N1 C6H4N5OR 0 Marvin 26.1 7 2026-09-22 +Pullulans SMILE OC[C@H]1O[C@H](O[*])[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO[*])[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C54H90O46R2 0 Marvin 26.1 7 2026-09-22 +Punicoyl-Lipid SMILE CCCC\C=C/C=C/C=C\CCCCCCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +Pup-C-terminal-L-glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +Pup-C-terminal-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([O-])=O C5H9N2O3R 0 Marvin 26.1 7 2026-09-22 +Purine-Bases SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Purine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +Purine-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2R -2 Marvin 26.1 7 2026-09-22 +Purine-Mononucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Purine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3R2 0 Marvin 26.1 7 2026-09-22 +Purine-Nucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Purine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +Purine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3R -3 Marvin 26.1 7 2026-09-22 +Purine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +Purine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2R -2 Marvin 26.1 7 2026-09-22 +Purine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +Purine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4R -4 Marvin 26.1 7 2026-09-22 +Purine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Purine-ribonucleosides-5-PP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2R -2 Marvin 26.1 7 2026-09-22 +Purine-ribonucleosides-5-PPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3R -3 Marvin 26.1 7 2026-09-22 +Purine-ribonucleosides-5-PPPP SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O16P4R -4 Marvin 26.1 7 2026-09-22 +Pyochelinyl-PchF SMILE CN1[C@@H](CS[C@@H]1[C@H]1CSC(=N1)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H40N5O10PR2S3 0 Marvin 26.1 7 2026-09-22 +Pyoverdines SMILE Oc1cc2C=C(NC(=O)CC[*])C3=[NH+]CC[C@H](N3c2cc1O)C(=O)N[*] C16H17N4O4R2 1 Marvin 26.1 7 2026-09-22 +Pyr28-Pre-Pyrrolomycin SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CC(O)CC(=O)c1cc(Cl)c(Cl)[nH]1 C25H37Cl2N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +Pyran-Intermediate-1-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C45H70N3O19PR2S 0 Marvin 26.1 7 2026-09-22 +Pyran-Intermediate-2-BryC-PKS SMILE COC(=O)\C=C(/C[C@H](O)C[C@@H](O)[C@@H](C)O)CC(=O)C(C)(C)\C=C\C1C\C(CC(CC(=O)C(C)(C)[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)O1)=C/C(=O)OC C49H76N3O21PR2S 0 Marvin 26.1 7 2026-09-22 +Pyranoses SMILE OCC1OC(O)C(O)C(O)C1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +Pyranoses InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2 C6H12O6 0 Marvin 26.1 7 2026-09-22 +Pyranoses InChIKey WQZGKKKJIJFFOK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Pyranosides SMILE OCC1OC(O[*])C(O)C(O)C1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Pyranuronates SMILE OC1OC(C(O)C(O)C1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Pyranuronates InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +Pyranuronates InChIKey AEMOLEFTQBMNLQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Pyrimidine-5-Deoxyribonucleosides SMILE C[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +Pyrimidine-Bases SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Pyrimidine-Deoxyribonucleosides SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1O C5H9O3R 0 Marvin 26.1 7 2026-09-22 +Pyrimidine-Nucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H]([*])[C@@H]1O C5H8O3R2 0 Marvin 26.1 7 2026-09-22 +Pyrimidine-Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +Pyrimidine-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3R -3 Marvin 26.1 7 2026-09-22 +Pyrimidine-deoxyribonucleosides-3-P SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +Pyrimidine-deoxyribonucleosides-5-P SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +Pyrimidine-deoxyribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2R -2 Marvin 26.1 7 2026-09-22 +Pyrimidine-deoxyribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +Pyrimidine-deoxyribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4R -4 Marvin 26.1 7 2026-09-22 +Pyrimidine-ribonucleosides-5-P SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Pyrimidine-ribonucleosides-5-PP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP(O)([O-])=O C5H9O9P2R -2 Marvin 26.1 7 2026-09-22 +Pyrimidine-ribonucleosides-5-PPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O12P3R -3 Marvin 26.1 7 2026-09-22 +Pyrimidine-ribonucleosides-5-PPPP SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C5H9O15P4R -4 Marvin 26.1 7 2026-09-22 +Pyrimidines SMILE c1cncnc1 C4H4N2 0 Marvin 26.1 7 2026-09-22 +Pyrimidines InChI InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H C4H4N2 0 Marvin 26.1 7 2026-09-22 +Pyrimidines InChIKey CZPWVGJYEJSRLH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Pyrimidodiazepines SMILE CC(=O)C1=NC2=C(NC(=[NH2+])N=C2[O-])NCC1 C9H11N5O2 0 Marvin 26.1 7 2026-09-22 +Pyrimidodiazepines InChI InChI=1S/C9H11N5O2/c1-4(15)5-2-3-11-7-6(12-5)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16) C9H11N5O2 0 Marvin 26.1 7 2026-09-22 +Pyrimidodiazepines InChIKey XEAAIJWYCBLWNK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Pyrrole-2-carbonyl-CloN1 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Pyrrole-2-carbonyl-CloN5 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +Pyrroles SMILE c1cc[nH]c1 C4H5N 0 Marvin 26.1 7 2026-09-22 +Pyrroles InChI InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H C4H5N 0 Marvin 26.1 7 2026-09-22 +Pyrroles InChIKey KAESVJOAVNADME-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Pyrrolidine-Diones SMILE CC(C)[C@H](NC(=O)C[C@H]([NH2+][*])c1ccccc1)C(=O)C1[C@H](C)C(=O)NC1=O C19H25N3O4R 1 Marvin 26.1 7 2026-09-22 +Pyrrothines SMILE CN1C(=O)C(NC([*])=O)=C2SSC=C12 C7H5N2O2RS2 0 Marvin 26.1 7 2026-09-22 +Pyruvate-Dehydrogenase-Phosphoserine SMILE [O-]P([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C3H5NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Pyruvate-dehydrogenase-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Pyruvate-dehydrogenase-acetylDHlipoyl SMILE CC(=O)SCCC(S)CCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C17H31N2O3R2S2 1 Marvin 26.1 7 2026-09-22 +Pyruvate-dehydrogenase-dihydrolipoate SMILE SCCC(S)CCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Pyruvate-dehydrogenase-lipoate SMILE [*]CC(=O)C(CCCCNC(=O)CCCC[C@H]1CCSS1)[NH2+][*] C15H27N2O2R2S2 1 Marvin 26.1 7 2026-09-22 +Pyruvate-phosphate-dikinase-L-threonine SMILE C[C@@H](O)[C@H]([NH2+][*])C([*])=O C4H8NO2R2 1 Marvin 26.1 7 2026-09-22 +Pyruvate-phosphate-dikinase-Thr-P SMILE C[C@@H](OP([O-])([O-])=O)[C@H]([NH2+][*])C([*])=O C4H7NO5PR2 -1 Marvin 26.1 7 2026-09-22 +Pyruvoyl-AntC SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Pyruvoyl-D-Gal-R SMILE CC1(OCC2OC(O[*])[C@H](O)[C@@H](O)[C@H]2O1)C([O-])=O C9H12O8R -1 Marvin 26.1 7 2026-09-22 +Pyruvoyl-Group-Ester-Intermediate SMILE [NH3+]C(COC(=O)C([*])[NH2+][*])C([*])=O C5H9N2O3R3 2 Marvin 26.1 7 2026-09-22 +Pyruvoyl-Protein SMILE CC(=O)C([*])=O C3H3O2R 0 Marvin 26.1 7 2026-09-22 +Pyruvoyl-Pyruvoyl-Carrier-Proteins SMILE CC(=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H28N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +QH2 SMILE COc1c(O)c(C)c(C\C=C(/C)CCC=C(C)C)c(O)c1OC C19H28O4 0 Marvin 26.1 7 2026-09-22 +QH2 InChI InChI=1S/C19H28O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10,20-21H,7,9,11H2,1-6H3/b13-10+ C19H28O4 0 Marvin 26.1 7 2026-09-22 +QH2 InChIKey RNUCUWWMTTWKAH-JLHYYAGUSA-N Marvin 26.1 7 2026-09-22 +QUERCETIN-33-BISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +QUERCETIN-33-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-8(17)10(3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +QUERCETIN-33-BISSULFATE InChIKey CVENNDDRCHLONB-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +QUERCETIN-337-TRISSULFATE SMILE Oc1ccc(cc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c([O-])cc(OS([O-])(=O)=O)cc2O1 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +QUERCETIN-337-TRISSULFATE InChI InChI=1S/C15H10O16S3/c16-8-2-1-6(3-10(8)30-33(22,23)24)14-15(31-34(25,26)27)13(18)12-9(17)4-7(5-11(12)28-14)29-32(19,20)21/h1-5,16-17H,(H,19,20,21)(H,22,23,24)(H,25,26,27)/p-4 C15H6O16S3 -4 Marvin 26.1 7 2026-09-22 +QUERCETIN-337-TRISSULFATE InChIKey WWSKELVNYRIPTL-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 +QUERCETIN-34-BISSULFATE SMILE Oc1cc(ccc1OS([O-])(=O)=O)C1=C(OS([O-])(=O)=O)C(=O)c2c(O)cc([O-])cc2O1 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +QUERCETIN-34-BISSULFATE InChI InChI=1S/C15H10O13S2/c16-7-4-9(18)12-11(5-7)26-14(15(13(12)19)28-30(23,24)25)6-1-2-10(8(17)3-6)27-29(20,21)22/h1-5,16-18H,(H,20,21,22)(H,23,24,25)/p-3 C15H7O13S2 -3 Marvin 26.1 7 2026-09-22 +QUERCETIN-34-BISSULFATE InChIKey MUUFJLJGMRBUTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +QUERCITRIN SMILE C[C@@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C21H19O11 -1 Marvin 26.1 7 2026-09-22 +QUERCITRIN InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/p-1/t7-,15-,17+,18+,21-/m0/s1 C21H19O11 -1 Marvin 26.1 7 2026-09-22 +QUERCITRIN InChIKey OXGUCUVFOIWWQJ-HQBVPOQASA-M Marvin 26.1 7 2026-09-22 +QUESTIN SMILE COc1cc(O)cc2C(=O)c3cc(C)cc(O)c3C(=O)c12 C16H12O5 0 Marvin 26.1 7 2026-09-22 +QUESTIN InChI InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3 C16H12O5 0 Marvin 26.1 7 2026-09-22 +QUESTIN InChIKey UUNPIWCQMVNINR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUEUINE SMILE O[C@H]1C=CC([NH2+]Cc2c[nH]c3[N-]C(=[NH2+])N=C(O)c23)[C@H]1O C12H16N5O3 1 Marvin 26.1 7 2026-09-22 +QUEUINE InChI InChI=1S/C12H14N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H3-,13,15,16,17,20)/q-1/p+2/t6?,7-,9+/m0/s1 C12H17N5O3 2 Marvin 26.1 7 2026-09-22 +QUEUINE InChIKey VJWKHKPDOUORON-RSPBLZPZSA-P Marvin 26.1 7 2026-09-22 +QUINALDATE SMILE [O-]C(=O)c1ccc2ccccc2n1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +QUINALDATE InChI InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +QUINALDATE InChIKey LOAUVZALPPNFOQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +QUINATE SMILE O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C([O-])=O C7H11O6 -1 Marvin 26.1 7 2026-09-22 +QUINATE InChI InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/p-1/t3-,4-,5-,7+/m1/s1 C7H11O6 -1 Marvin 26.1 7 2026-09-22 +QUINATE InChIKey AAWZDTNXLSGCEK-WYWMIBKRSA-M Marvin 26.1 7 2026-09-22 +QUININE SMILE COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)c2c1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +QUININE InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13?,14-,19-,20+/m0/s1 C20H25N2O2 1 Marvin 26.1 7 2026-09-22 +QUININE InChIKey LOUPRKONTZGTKE-MYUJHIMRSA-O Marvin 26.1 7 2026-09-22 +QUINOLIN-2-OL SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-2-OL InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-2-OL InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUINOLIN-21H-ONE SMILE Oc1ccc2ccccc2n1 C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-21H-ONE InChI InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-21H-ONE InChIKey LISFMEBWQUVKPJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUINOLIN-28-DIOL SMILE Oc1ccc2cccc(O)c2n1 C9H7NO2 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-28-DIOL InChI InChI=1S/C9H7NO2/c11-7-3-1-2-6-4-5-8(12)10-9(6)7/h1-5,11H,(H,10,12) C9H7NO2 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-28-DIOL InChIKey ZXZKYYHTWHJHFT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUINOLIN-34-DIOL SMILE OC1=C[NH2+]c2ccccc2C1=O C9H8NO2 1 Marvin 26.1 7 2026-09-22 +QUINOLIN-34-DIOL InChI InChI=1S/C9H7NO2/c11-8-5-10-7-4-2-1-3-6(7)9(8)12/h1-5,11H,(H,10,12)/p+1 C9H8NO2 1 Marvin 26.1 7 2026-09-22 +QUINOLIN-34-DIOL InChIKey BHTNYVRPYQQOMJ-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +QUINOLIN-4-OL SMILE O=C1C=CNc2ccccc12 C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-4-OL InChI InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11) C9H7NO 0 Marvin 26.1 7 2026-09-22 +QUINOLIN-4-OL InChIKey PMZDQRJGMBOQBF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUINOLINATE SMILE [O-]C(=O)c1cccnc1C([O-])=O C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +QUINOLINATE InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)/p-2 C7H3NO4 -2 Marvin 26.1 7 2026-09-22 +QUINOLINATE InChIKey GJAWHXHKYYXBSV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +QUINOLINATE_NUCLEOTIDE SMILE OC1C(O)C(OC1COP([O-])([O-])=O)[n+]1cccc(C([O-])=O)c1C([O-])=O C12H11NO11P -3 Marvin 26.1 7 2026-09-22 +QUINOLINATE_NUCLEOTIDE InChI InChI=1S/C12H14NO11P/c14-8-6(4-23-25(20,21)22)24-10(9(8)15)13-3-1-2-5(11(16)17)7(13)12(18)19/h1-3,6,8-10,14-15H,4H2,(H3-,16,17,18,19,20,21,22)/p-3 C12H11NO11P -3 Marvin 26.1 7 2026-09-22 +QUINOLINATE_NUCLEOTIDE InChIKey BRYXMUKJBTTYHL-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +QUINOLINE SMILE c1ccc2ncccc2c1 C9H7N 0 Marvin 26.1 7 2026-09-22 +QUINOLINE InChI InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H C9H7N 0 Marvin 26.1 7 2026-09-22 +QUINOLINE InChIKey SMWDFEZZVXVKRB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +QUINOLINE-4-CARBOXYLATE SMILE [O-]C(=O)c1ccnc2ccccc12 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +QUINOLINE-4-CARBOXYLATE InChI InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/p-1 C10H6NO2 -1 Marvin 26.1 7 2026-09-22 +QUINOLINE-4-CARBOXYLATE InChIKey VQMSRUREDGBWKT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +QXC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cnc2ccccc2n1 C23H30N5O9PR2S 0 Marvin 26.1 7 2026-09-22 +QXC-D-Ser-L-Ala-NRPS SMILE C[C@H](NC(=O)[C@@H](CO)NC(=O)c1cnc2ccccc2n1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H40N7O12PR2S 0 Marvin 26.1 7 2026-09-22 +Quaternary-Amines SMILE [*][N+]([*])([*])[*] NR4 1 Marvin 26.1 7 2026-09-22 +Quinones SMILE [*]C1=C([*])C(=O)C([*])=C([*])C1=O C6O2R4 0 Marvin 26.1 7 2026-09-22 +R--ALLANTOIN SMILE [O-]C(=[NH2+])N[C@@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +R--ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m1/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +R--ALLANTOIN InChIKey POJWUDADGALRAB-PVQJCKRUSA-M Marvin 26.1 7 2026-09-22 +R-1-AMINOPROPAN-2-YL-PHOSPHATE SMILE C[C@H](C[NH3+])OP([O-])([O-])=O C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +R-1-AMINOPROPAN-2-YL-PHOSPHATE InChI InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/p-1/t3-/m1/s1 C3H9NO4P -1 Marvin 26.1 7 2026-09-22 +R-1-AMINOPROPAN-2-YL-PHOSPHATE InChIKey YBOLZUJJGUZUDC-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +R-12-EPOXYPROPANE SMILE C[C@@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-22 +R-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m1/s1 C3H6O 0 Marvin 26.1 7 2026-09-22 +R-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +R-2-HYDROXYGLUTARATE SMILE O[C@H](CCC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +R-2-HYDROXYGLUTARATE InChI InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +R-2-HYDROXYGLUTARATE InChIKey HWXBTNAVRSUOJR-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +R-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +R-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m1/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +R-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 +R-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +R-2-Hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +R-2-Hydroxyisocaproyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-2-Hydroxyisocaproyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-2-Hydroxyisocaproyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +R-2-METHYLACYL-COA SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +R-2-METHYLBURYRYL-COA SMILE CC[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +R-2-METHYLBURYRYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-4-13(33)24(38)54-8-7-27-15(34)5-6-28-22(37)19(36)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-18(49-51(39,40)41)17(35)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,33,35-36H,4-10H2,1-3H3,(H,27,34)(H,28,37)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14-,17-,18-,19+,23-/m1/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +R-2-METHYLBURYRYL-COA InChIKey AIYBLGFBHQLGMH-XGVFZYDCSA-I Marvin 26.1 7 2026-09-22 +R-3-Aryl-Lactates SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +R-3-Carboxylmethylaminobutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[NH2+]CC([O-])=O C20H35N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-Carboxylmethylaminofattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[NH2+]CC([O-])=O C19H32N4O11PR3S 0 Marvin 26.1 7 2026-09-22 +R-3-HYDROXYPALMITOYL-ACP SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-Hydroxypalmitoyl-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-Hydroxypalmitoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H56N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-Isocyanyl-Fattyacyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H](N[*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H]([*])[N+]#[C-] C18H27N4O9PR3S -1 Marvin 26.1 7 2026-09-22 +R-3-Isocyanylbutanoyl-ACP SMILE C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H](N[*])C([*])=O)[N+]#[C-] C19H30N4O9PR2S -1 Marvin 26.1 7 2026-09-22 +R-3-hydroxy-cis-dodec-5-enoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC([*])=O C12H21O2R 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxy-cis-myristol-7-eoyl-ACPs SMILE CCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxy-cis-palm-9-eoyl-ACPs SMILE CCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H54N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxy-cis-vaccenoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxy15-methylhexadecanoyl-ACPs SMILE CC(C)CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C31H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxyarachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxybehenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxycerotoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H76N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxydocosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxydodecanoyl-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxydodecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H48N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxyhexanoyl-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxyhexanoyl-TYPE-I-FAS-ACPs SMILE CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C20H36N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxyicosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H64N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxylignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H72N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxymyristoyl-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxymyristoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H52N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxyoctadecanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxypetroselinoyl-ACPs SMILE CCCCCCCCCCC\C=C/CC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H58N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-3-hydroxystearoyl-ACPs SMILE CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE SMILE CC(C)(COP(O)([O-])=O)[C@@H](O)C([O-])=NCCC([O-])=N[C@@H](CS)C([O-])=O C12H19N2O9PS -4 Marvin 26.1 7 2026-09-22 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChI InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/p-4/t7-,9-/m0/s1 C12H19N2O9PS -4 Marvin 26.1 7 2026-09-22 +R-4-PHOSPHOPANTOTHENOYL-L-CYSTEINE InChIKey XQYALQVLCNHCFT-CBAPKCEASA-J Marvin 26.1 7 2026-09-22 +R-6-HYDROXYNICOTINE SMILE C[NH+]1CCC[C@@H]1c1ccc(O)nc1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +R-6-HYDROXYNICOTINE InChI InChI=1S/C10H14N2O/c1-12-6-2-3-9(12)8-4-5-10(13)11-7-8/h4-5,7,9H,2-3,6H2,1H3,(H,11,13)/p+1/t9-/m1/s1 C10H15N2O 1 Marvin 26.1 7 2026-09-22 +R-6-HYDROXYNICOTINE InChIKey ATRCOGLZUCICIV-SECBINFHSA-O Marvin 26.1 7 2026-09-22 +R-C-CNH2-C-R SMILE [NH3+]C(C[*])C[*] C3H8NR2 1 Marvin 26.1 7 2026-09-22 +R-CANADINE SMILE COc1ccc2C[C@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +R-CANADINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m1/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +R-CANADINE InChIKey VZTUIEROBZXUFA-MRXNPFEDSA-N Marvin 26.1 7 2026-09-22 +R-COCLAURINE SMILE COc1cc2CC[NH2+][C@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +R-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m1/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +R-COCLAURINE InChIKey LVVKXRQZSRUVPY-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +R-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2R10 0 Marvin 26.1 7 2026-09-22 +R-LACTOYL-COA SMILE C[C@@H](O)C(=O)SCCN=C([O-])CCN=C([O-])C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@@H]1O[C@@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +R-LACTOYL-COA InChI InChI=1S/C24H40N7O18P3S/c1-12(32)23(37)53-7-6-26-14(33)4-5-27-21(36)18(35)24(2,3)9-46-52(43,44)49-51(41,42)45-8-13-17(48-50(38,39)40)16(34)22(47-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,32,34-35H,4-9H2,1-3H3,(H,26,33)(H,27,36)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/p-5/t12-,13+,16-,17-,18?,22+/m1/s1 C24H35N7O18P3S -5 Marvin 26.1 7 2026-09-22 +R-LACTOYL-COA InChIKey VIWKEBOLLIEAIL-MMOHYYNKSA-I Marvin 26.1 7 2026-09-22 +R-MANDELAMIDE SMILE O[C@@H](C([O-])=N)c1ccccc1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +R-MANDELAMIDE InChI InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/p-1/t7-/m1/s1 C8H8NO2 -1 Marvin 26.1 7 2026-09-22 +R-MANDELAMIDE InChIKey MAGPZHKLEZXLNU-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 +R-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +R-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m1/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +R-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-MRXNPFEDSA-O Marvin 26.1 7 2026-09-22 +R-NICOTINE SMILE C[NH+]1CCC[C@@H]1c1cccnc1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +R-NICOTINE InChI InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/p+1/t10-/m1/s1 C10H15N2 1 Marvin 26.1 7 2026-09-22 +R-NICOTINE InChIKey SNICXCGAKADSCV-SNVBAGLBSA-O Marvin 26.1 7 2026-09-22 +R-NORCOCLAURINE SMILE Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +R-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m1/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +R-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-CQSZACIVSA-O Marvin 26.1 7 2026-09-22 +R-OR-S-2-HYDROXYPROPYL-COM SMILE CC(O)CSCCS([O-])(=O)=O C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +R-OR-S-2-HYDROXYPROPYL-COM InChI InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/p-1 C5H11O4S2 -1 Marvin 26.1 7 2026-09-22 +R-OR-S-2-HYDROXYPROPYL-COM InChIKey QWNJCCLFGYAGRK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +R-PHOSPHOLACTATE SMILE C[C@@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-22 +R-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m1/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-22 +R-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 +R-PHOSPHOMALATE SMILE [O-]C(=O)C[C@@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-22 +R-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-22 +R-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-UWTATZPHSA-J Marvin 26.1 7 2026-09-22 +R-Phenyllactoyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-Phenyllactoyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-Phenyllactoyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +R-RETICULINE SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +R-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +R-RETICULINE InChIKey BHLYRWXGMIUIHG-OAHLLOKOSA-O Marvin 26.1 7 2026-09-22 +R-Secondary-Alkyl-Sulfate-Esters SMILE [O-]S(=O)(=O)OC(C[*])C[*] C3H5O4R2S -1 Marvin 26.1 7 2026-09-22 +R-VICIANIN SMILE O[C@H]1CO[C@@H](OC[C@H]2O[C@@H](O[C@@H](C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C19H25NO10 0 Marvin 26.1 7 2026-09-22 +R-VICIANIN InChI InChI=1S/C19H25NO10/c20-6-11(9-4-2-1-3-5-9)29-19-17(26)15(24)14(23)12(30-19)8-28-18-16(25)13(22)10(21)7-27-18/h1-5,10-19,21-26H,7-8H2/t10-,11-,12+,13-,14+,15-,16+,17+,18-,19+/m0/s1 C19H25NO10 0 Marvin 26.1 7 2026-09-22 +R-VICIANIN InChIKey YYYCJNDALLBNEG-GNRUMFBNSA-N Marvin 26.1 7 2026-09-22 +R2-2OH-Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](O)CC[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +R2OH-Straight-Chain-234-Sat-FA SMILE O[C@H](CC[*])C([O-])=O C4H6O3R -1 Marvin 26.1 7 2026-09-22 +RAUCAFFRICINE SMILE C\C=C1/[C@H]2C[C@@H]3N([C@H]4CC5([C@H](OC(C)=O)C24)C3=Nc2ccccc52)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C27H32N2O8 0 Marvin 26.1 7 2026-09-22 +RAUCAFFRICINE InChI InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16+,17+,18-,19?,20-,21+,22-,24-,25-,26+,27?/m1/s1 C27H32N2O8 0 Marvin 26.1 7 2026-09-22 +RAUCAFFRICINE InChIKey OSJPGOJPRNTSHP-MAJWLLCFSA-N Marvin 26.1 7 2026-09-22 +RB+ SMILE [Rb+] Rb 1 Marvin 26.1 7 2026-09-22 +RB+ InChI InChI=1S/Rb/q+1 Rb 1 Marvin 26.1 7 2026-09-22 +RB+ InChIKey NCCSSGKUIKYAJD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +RBR-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +RCR-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +RED-COENZYME-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C29H32N5O18P -6 Marvin 26.1 7 2026-09-22 +RED-COENZYME-F420 InChI InChI=1S/C29H38N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,9,12,16-17,19-20,23,35-37,41H,4-8,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)/p-6/t12-,16-,17-,19-,20+,23-/m0/s1 C29H32N5O18P -6 Marvin 26.1 7 2026-09-22 +RED-COENZYME-F420 InChIKey IXPYGZIWHPPILV-NALJQGANSA-H Marvin 26.1 7 2026-09-22 +REDUCED-MENAQUINONE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O C51H74O2 0 Marvin 26.1 7 2026-09-22 +REDUCED-MENAQUINONE InChI InChI=1S/C51H74O2/c1-38(2)20-13-21-39(3)22-14-23-40(4)24-15-25-41(5)26-16-27-42(6)28-17-29-43(7)30-18-31-44(8)32-19-33-45(9)36-37-47-46(10)50(52)48-34-11-12-35-49(48)51(47)53/h11-12,20,22,24,26,28,30,32,34-36,52-53H,13-19,21,23,25,27,29,31,33,37H2,1-10H3/b39-22+,40-24+,41-26+,42-28+,43-30+,44-32+,45-36+ C51H74O2 0 Marvin 26.1 7 2026-09-22 +REDUCED-MENAQUINONE InChIKey OIEZRVBFVPGODT-WQWYCSGDSA-N Marvin 26.1 7 2026-09-22 +RENILLA-LUCIFERIN SMILE Oc1ccc(cc1)C1=CN2C(=O)C(Cc3ccccc3)=NC2=C(Cc2ccccc2)N1 C26H21N3O2 0 Marvin 26.1 7 2026-09-22 +RENILLA-LUCIFERIN InChI InChI=1S/C26H21N3O2/c30-21-13-11-20(12-14-21)24-17-29-25(22(27-24)15-18-7-3-1-4-8-18)28-23(26(29)31)16-19-9-5-2-6-10-19/h1-14,17,27,30H,15-16H2 C26H21N3O2 0 Marvin 26.1 7 2026-09-22 +RENILLA-LUCIFERIN InChIKey KAEGGIFPLJZUOZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +RETINAL SMILE C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O C20H28O 0 Marvin 26.1 7 2026-09-22 +RETINAL InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H28O 0 Marvin 26.1 7 2026-09-22 +RETINAL InChIKey NCYCYZXNIZJOKI-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +RETINOATE SMILE C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +RETINOATE InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+,16-14+ C20H27O2 -1 Marvin 26.1 7 2026-09-22 +RETINOATE InChIKey SHGAZHPCJJPHSC-YCNIQYBTSA-M Marvin 26.1 7 2026-09-22 +RETINOL SMILE C\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +RETINOL InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ C20H30O 0 Marvin 26.1 7 2026-09-22 +RETINOL InChIKey FPIPGXGPPPQFEQ-OVSJKPMPSA-N Marvin 26.1 7 2026-09-22 +RH SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +RH-Group SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +RHAMNOSE SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O C6H12O5 0 Marvin 26.1 7 2026-09-22 +RHAMNOSE InChI InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6+/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +RHAMNOSE InChIKey SHZGCJCMOBCMKK-HGVZOGFYSA-N Marvin 26.1 7 2026-09-22 +RHAMNULOSE SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)CO C6H12O5 0 Marvin 26.1 7 2026-09-22 +RHAMNULOSE InChI InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3,5-8,10-11H,2H2,1H3/t3-,5-,6-/m0/s1 C6H12O5 0 Marvin 26.1 7 2026-09-22 +RHAMNULOSE InChIKey QZNPNKJXABGCRC-FUTKDDECSA-N Marvin 26.1 7 2026-09-22 +RHAMNULOSE-1P SMILE C[C@H](O)[C@H](O)[C@@H](O)C(=O)COP([O-])([O-])=O C6H11O8P -2 Marvin 26.1 7 2026-09-22 +RHAMNULOSE-1P InChI InChI=1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/p-2/t3-,5-,6-/m0/s1 C6H11O8P -2 Marvin 26.1 7 2026-09-22 +RHAMNULOSE-1P InChIKey KNYGWWDTPGSEPD-FUTKDDECSA-L Marvin 26.1 7 2026-09-22 +RHg SMILE [Hg+]C[*] CH2HgR 1 Marvin 26.1 7 2026-09-22 +RIBITOL SMILE OC[C@H](O)[C@H](O)[C@H](O)CO C5H12O5 0 Marvin 26.1 7 2026-09-22 +RIBITOL InChI InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- C5H12O5 0 Marvin 26.1 7 2026-09-22 +RIBITOL InChIKey HEBKCHPVOIAQTA-ZXFHETKHSA-N Marvin 26.1 7 2026-09-22 +RIBOFLAVIN SMILE Cc1cc2N=C3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H19N4O6 -1 Marvin 26.1 7 2026-09-22 +RIBOFLAVIN InChI InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/p-1/t11-,12+,14-/m0/s1 C17H19N4O6 -1 Marvin 26.1 7 2026-09-22 +RIBOFLAVIN InChIKey AUNGANRZJHBGPY-SCRDCRAPSA-M Marvin 26.1 7 2026-09-22 +RIBOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 +RIBOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +RIBOSE InChIKey PYMYPHUHKUWMLA-LMVFSUKVSA-N Marvin 26.1 7 2026-09-22 +RIBOSE-1-ARSENATE SMILE OC[C@H]1O[C@H](O[As]([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9AsO8 -2 Marvin 26.1 7 2026-09-22 +RIBOSE-1-ARSENATE InChI InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)/p-2/t2-,3-,4-,5-/m1/s1 C5H9AsO8 -2 Marvin 26.1 7 2026-09-22 +RIBOSE-1-ARSENATE InChIKey RYJJOMQPAAUFBF-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +RIBOSE-15-BISPHOSPHATE SMILE O[C@H]1[C@@H](O)[C@@H](OP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +RIBOSE-15-BISPHOSPHATE InChI InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/p-4/t2-,3-,4-,5-/m1/s1 C5H8O11P2 -4 Marvin 26.1 7 2026-09-22 +RIBOSE-15-BISPHOSPHATE InChIKey AAAFZMYJJHWUPN-TXICZTDVSA-J Marvin 26.1 7 2026-09-22 +RIBOSE-1P SMILE OC[C@H]1O[C@H](OP([O-])([O-])=O)[C@H](O)[C@@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBOSE-1P InChI InChI=1S/C5H11O8P/c6-1-2-3(7)4(8)5(12-2)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBOSE-1P InChIKey YXJDFQJKERBOBM-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 +RIBOSE-5P SMILE O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H](O)C=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/p-2/t3-,4+,5-/m0/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBOSE-5P InChIKey PPQRONHOSHZGFQ-LMVFSUKVSA-L Marvin 26.1 7 2026-09-22 +RIBOSE-TRIPHOSPHATE SMILE O[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O14P3 -4 Marvin 26.1 7 2026-09-22 +RIBOSE-TRIPHOSPHATE InChI InChI=1S/C5H13O14P3/c6-3-2(17-5(8)4(3)7)1-16-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H,1H2,(H,12,13)(H,14,15)(H2,9,10,11)/p-4/t2-,3-,4-,5-/m1/s1 C5H9O14P3 -4 Marvin 26.1 7 2026-09-22 +RIBOSE-TRIPHOSPHATE InChIKey ZJJBHGDNOZLBIL-TXICZTDVSA-J Marvin 26.1 7 2026-09-22 +RIBULOSE-5P SMILE OCC(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBULOSE-5P InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2/t4-,5+/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +RIBULOSE-5P InChIKey FNZLKVNUWIIPSJ-UHNVWZDZSA-L Marvin 26.1 7 2026-09-22 +RICININE SMILE COC1=C(C#N)C(=O)N(C)C=C1 C8H8N2O2 0 Marvin 26.1 7 2026-09-22 +RICININE InChI InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 C8H8N2O2 0 Marvin 26.1 7 2026-09-22 +RICININE InChIKey PETSAYFQSGAEQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +RIFAMYCIN-B SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(OCC([O-])=O)cc(\[NH+]=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c([O-])c3C C39H47NO14 -2 Marvin 26.1 7 2026-09-22 +RIFAMYCIN-B InChI InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49)(H,42,43)/p-2/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1 C39H47NO14 -2 Marvin 26.1 7 2026-09-22 +RIFAMYCIN-B InChIKey SQTCRTQCPJICLD-KTQDUKAHSA-L Marvin 26.1 7 2026-09-22 +RIFAMYCIN-O SMILE CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(C(=O)C(=CC22OCC(=O)O2)\N=C(\[O-])/C(/C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c3C C39H46NO14 -1 Marvin 26.1 7 2026-09-22 +RIFAMYCIN-O InChI InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/p-1/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1 C39H46NO14 -1 Marvin 26.1 7 2026-09-22 +RIFAMYCIN-O InChIKey RAFHKEAPVIWLJC-KQOHHTLASA-M Marvin 26.1 7 2026-09-22 +RING-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +RISEDRONATE SMILE OC(Cc1cccnc1)(P(O)([O-])=O)P(O)([O-])=O C7H9NO7P2 -2 Marvin 26.1 7 2026-09-22 +RISEDRONATE InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)/p-2 C7H9NO7P2 -2 Marvin 26.1 7 2026-09-22 +RISEDRONATE InChIKey IIDJRNMFWXDHID-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +RNA-2-3-Cyclic-Nucleotide-Phosphate SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[*])[C@H]1OP([O-])([O-])=O C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +RNA-21 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +RNA-3-Adenosine-23-Cyclophosphate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C10H11N5O9P2R -1 Marvin 26.1 7 2026-09-22 +RNA-3-Cytidine-23-Cyclophosphate SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@H]2OP([O-])(=O)O[C@@H]12 C9H10N3O10P2R -2 Marvin 26.1 7 2026-09-22 +RNA-3-Guanosine-23-Cyclophosphate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@H]3OP([O-])(=O)O[C@@H]23)C(=O)N1 C10H10N5O10P2R -2 Marvin 26.1 7 2026-09-22 +RNA-3-Uridine-23-Cyclophosphate SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H]([C@@H]2OP([O-])(=O)O[C@H]12)N1C=CC(=O)NC1=O C9H9N2O11P2R -2 Marvin 26.1 7 2026-09-22 +RNA-3-prime-P-cyclase-L-His-adenylate SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)n2cnc(C[C@H]([NH2+][*])C([*])=O)c2)[C@@H](O)[C@H]1O C16H19N8O7PR2 0 Marvin 26.1 7 2026-09-22 +RNA-3-prime-P-cyclase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +RNA-3-prime-P-cyclase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7PR2 1 Marvin 26.1 7 2026-09-22 +RNA-3-prime-P-cyclase-L-lysine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8PR2 0 Marvin 26.1 7 2026-09-22 +RNA-3-prime-phosphate-cyclase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +RNA-3prime-Adenosine-3prime-P SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C10H12N5O10P2R -2 Marvin 26.1 7 2026-09-22 +RNA-3prime-Cytidine-3prime-P SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]1O C9H11N3O11P2R -3 Marvin 26.1 7 2026-09-22 +RNA-3prime-Guanosine-3prime-P SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])([O-])=O)[C@H]2O)C(=O)N1 C10H11N5O11P2R -3 Marvin 26.1 7 2026-09-22 +RNA-3prime-Uridine-3prime-P SMILE O[C@@H]1[C@H](OP([O-])([O-])=O)[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R -3 Marvin 26.1 7 2026-09-22 +RNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +RNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +RNA-Containing-Adenosine SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C15H19N5O16P3R3 -2 Marvin 26.1 7 2026-09-22 +RNA-Containing-Cytidine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])[C@H](O)[C@@H]2OP([O-])(=O)O[*])[C@H]1O C14H18N3O17P3R3 -3 Marvin 26.1 7 2026-09-22 +RNA-Containing-Cytidine-Adenosine SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(=O)O[*])n2cnc3c(N)[nH+]cnc23)[C@H]1O C19H24N8O17P3R2 -1 Marvin 26.1 7 2026-09-22 +RNA-Containing-Guanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3R3 -3 Marvin 26.1 7 2026-09-22 +RNA-Containing-Uridine SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2COP([O-])(=O)O[*])N2C=CC(=O)NC2=O)[C@H]1OP([O-])(=O)O[*] C14H17N2O18P3R3 -3 Marvin 26.1 7 2026-09-22 +RNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +RNA-DNA-hybrids SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C30H42O41P8R10 -8 Marvin 26.1 7 2026-09-22 +RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3R5 -3 Marvin 26.1 7 2026-09-22 +RNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +RNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +RNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +RNA-Ligase-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +RNA-Ligase-L-histidine-guanylate SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)n3cnc(C[C@H]([NH2+][*])C([*])=O)c3)[C@@H](O)[C@H]2O)C(=O)N1 C16H19N8O8PR2 0 Marvin 26.1 7 2026-09-22 +RNA-Ligase-L-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +RNA-Ligase-L-lysine-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@H]1O C16H25N7O7PR2 1 Marvin 26.1 7 2026-09-22 +RNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +RNA-with-3-prime-pp-5-prime-A-cap SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[*])O[C@@H]([*])[C@@H]2O)[C@@H](O)[C@H]1O C15H21N5O16P3R2 -1 Marvin 26.1 7 2026-09-22 +RNA-with-3-prime-pp-5-prime-G-cap SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3[C@@H](O)[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])[C@@H](O)[C@H]2O)C(=O)N1 C15H19N5O17P3R2 -3 Marvin 26.1 7 2026-09-22 +RNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +RNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +RPB-Retinol SMILE *~OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C C20H30OR 0 Marvin 26.1 7 2026-09-22 +RS-3-Sulfolactate SMILE OC(CS([O-])(=O)=O)C([O-])=O C3H4O6S -2 Marvin 26.1 7 2026-09-22 +RS-3-Sulfolactate InChI InChI=1S/C3H6O6S/c4-2(3(5)6)1-10(7,8)9/h2,4H,1H2,(H,5,6)(H,7,8,9)/p-2 C3H4O6S -2 Marvin 26.1 7 2026-09-22 +RS-3-Sulfolactate InChIKey CQQGIWJSICOUON-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +RS-Malate SMILE OC(CC([O-])=O)C([O-])=O C4H4O5 -2 Marvin 26.1 7 2026-09-22 +RS-Malate InChI InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/p-2 C4H4O5 -2 Marvin 26.1 7 2026-09-22 +RS-Malate InChIKey BJEPYKJPYRNKOW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +RS-TETRAHYDROBENZYLISOQUINOLINE SMILE C(C1[NH2+]CCc2ccccc12)c1ccccc1 C16H18N 1 Marvin 26.1 7 2026-09-22 +RS-TETRAHYDROBENZYLISOQUINOLINE InChI InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2/p+1 C16H18N 1 Marvin 26.1 7 2026-09-22 +RS-TETRAHYDROBENZYLISOQUINOLINE InChIKey YRYCIFUZSUMAAY-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +RUTIN SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(Oc4cc([O-])cc(O)c4C3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H29O16 -1 Marvin 26.1 7 2026-09-22 +RUTIN InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/p-1/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 C27H29O16 -1 Marvin 26.1 7 2026-09-22 +RUTIN InChIKey IKGXIBQEEMLURG-NVPNHPEKSA-M Marvin 26.1 7 2026-09-22 +RX SMILE [*][*] R2 0 Marvin 26.1 7 2026-09-22 +Rbo-P-Teichoic-Bacillus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C73H121N11O52P3R -4 Marvin 26.1 7 2026-09-22 +Rbo-P-Teichoic-aureus-peptidoglycan SMILE C[C@@H]([NH3+])C(=O)O[C@@H](C[*])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H](O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@H](NC(C)=O)[C@H](OC2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C([O-])=O)C(N)=O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H]2CO)O[C@@H]1CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C100H171N19O71P5R -4 Marvin 26.1 7 2026-09-22 +Rbo5P-Rbo5P-GalNAc-GlucNAc-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C35H60N3O34P3R3 -3 Marvin 26.1 7 2026-09-22 +Rbo5P-bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H]1NC(C)=O C30H50N3O27P2R3 -2 Marvin 26.1 7 2026-09-22 +ReN-3-oxo-3-1H-pyrrol-2-yl-propanoate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)c1ccc[nH]1 C21H31N4O10PR2S 0 Marvin 26.1 7 2026-09-22 +Receptor-Protein-Ser-or-Thr-phosphate SMILE [O-]P([O-])(=O)OC([*])[C@H]([NH2+][*])C([*])=O C3H4NO5PR3 -1 Marvin 26.1 7 2026-09-22 +Receptor-protein-Ser-or-Thr SMILE OC([*])[C@H]([NH2+][*])C([*])=O C3H5NO2R3 1 Marvin 26.1 7 2026-09-22 +Red-FADH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)[nH+]cnc34)c2cc1C C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +Red-FADH2-Flavoproteins InChI InChI=1S/C27H35N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/p-1/t14-,15+,16+,19-,20+,21+,26+/m0/s1 C27H34N9O15P2 -1 Marvin 26.1 7 2026-09-22 +Red-FADH2-Flavoproteins InChIKey YPZRHBJKEMOYQH-UYBVJOGSSA-M Marvin 26.1 7 2026-09-22 +Red-FMNH2-Flavoproteins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +Red-FMNH2-Flavoproteins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +Red-FMNH2-Flavoproteins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +Red-Glutaredoxins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4R4S2 1 Marvin 26.1 7 2026-09-22 +Red-NADPH-Hemoprotein-Reductases SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2R 0 Marvin 26.1 7 2026-09-22 +Red-Prx-Disulfide-Reductases SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Red-Thioredoxin SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Red-thioredoxins-1 SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +RedL-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +RedN-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +RedO-L-proline SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]1CCC[NH2+]1 C19H34N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +RedO-pyrrole-2-carboxylate SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1 C19H29N4O9PR2S 0 Marvin 26.1 7 2026-09-22 +RedQ-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +RedX-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +RedX-pyrrole-2-carboxylate SMILE [*][NH2+][C@@H](CSC(=O)c1ccc[nH]1)C([*])=O C8H9N2O2R2S 1 Marvin 26.1 7 2026-09-22 +Reduced-2-4Fe-4S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*].[*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe4R16S4 10 Marvin 26.1 7 2026-09-22 +Reduced-2Fe-2S-Ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Reduced-Amicyanins SMILE [*]N[Cu+](N[*])S[*] H2CuN2R3S 1 Marvin 26.1 7 2026-09-22 +Reduced-Azurins SMILE [Cu+] Cu 1 Marvin 26.1 7 2026-09-22 +Reduced-Azurins InChI InChI=1S/Cu/q+1 Cu 1 Marvin 26.1 7 2026-09-22 +Reduced-Azurins InChIKey VMQMZMRVKUZKQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Reduced-CcmG-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-CcmH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-Cyc1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-CycA1-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-Cys2-Peroxiredoxins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-Cytochromes-C6 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-Disulfide-Carrier-Proteins SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-Disulfide-Isomerases SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-Factor-F420 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=C(Cc3ccc(O)cc13)C(=O)NC(=O)N2)C([*])=O C19H22N3O11PR -1 Marvin 26.1 7 2026-09-22 +Reduced-Flavins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2R 0 Marvin 26.1 7 2026-09-22 +Reduced-Flavoproteins SMILE Cc1cc2NC3=C(NC(=O)NC3=O)N([*])c2cc1C C12H11N4O2R 0 Marvin 26.1 7 2026-09-22 +Reduced-Flavorubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] FeR8 2 Marvin 26.1 7 2026-09-22 +Reduced-NapC-proteins SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-NrdH-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C(=O)N[*] C10H16N5O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-PrdC-Proteins SMILE SC[C@H]([NH2+][*])C(=O)O[*][*]N[C@@H](C[SeH])C(=O)O[*] C6H11N2O4R4SSe 1 Marvin 26.1 7 2026-09-22 +Reduced-Putidaredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Reduced-Quinones SMILE Oc1c([*])c([*])c(O)c([*])c1[*] C6H2O2R4 0 Marvin 26.1 7 2026-09-22 +Reduced-ResA-Proteins SMILE SCC(NC(=O)C([*])NC(=O)C([*])NC(=O)C(CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-Rubredoxins SMILE [*][*][Fe++]([*][*])([*][*])[*][*] FeR8 2 Marvin 26.1 7 2026-09-22 +Reduced-Rusticyanins SMILE [*]N[Cu+](N[*])(S[*])S[*] H2CuN2R4S2 1 Marvin 26.1 7 2026-09-22 +Reduced-adrenal-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Reduced-charged-3-methyl-2-oxobutanoyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H34N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Reduced-cytochromes SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-cytochromes-C4 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-cytochromes-c2 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-cytochromes-c551 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-cytochromes-c553 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Reduced-ferredoxins SMILE [*][*][Fe++]1(S[Fe+3](S1)([*][*])[*][*])[*][*] Fe2R8S2 5 Marvin 26.1 7 2026-09-22 +Reduced-flavodoxins SMILE Cc1cc2Nc3c(O)nc(O)nc3N(C[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O)c2cc1C C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +Reduced-flavodoxins InChI InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/p-2/t11-,12+,14-/m0/s1 C17H21N4O9P -2 Marvin 26.1 7 2026-09-22 +Reduced-flavodoxins InChIKey YTNIXZGTHTVJBW-SCRDCRAPSA-L Marvin 26.1 7 2026-09-22 +Reduced-hydrogenase-3 SMILE [*]S[Ni++]12([H-][Fe++](C#N)(C#N)(C#[O+])([S]1[*])[S]2[*])S[*] C3HFeN2NiOR4S4 4 Marvin 26.1 7 2026-09-22 +Reduced-single-electron-acceptors SMILE [*][H] HR 0 Marvin 26.1 7 2026-09-22 +Reduced-two-electrons-acceptors SMILE [*][H] HR 0 Marvin 26.1 7 2026-09-22 +Release-factor-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2R2 1 Marvin 26.1 7 2026-09-22 +Release-factor-N5-Methyl-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2R2 1 Marvin 26.1 7 2026-09-22 +Retinal-IRBPs SMILE *~O=C/C=C(C)/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C C20H28OR 0 Marvin 26.1 7 2026-09-22 +Retinals SMILE CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O C20H28O 0 Marvin 26.1 7 2026-09-22 +Retinals InChI InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3 C20H28O 0 Marvin 26.1 7 2026-09-22 +Retinals InChIKey NCYCYZXNIZJOKI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Retinoates SMILE CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC([O-])=O C20H27O2 -1 Marvin 26.1 7 2026-09-22 +Retinoates InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/p-1 C20H27O2 -1 Marvin 26.1 7 2026-09-22 +Retinoates InChIKey SHGAZHPCJJPHSC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Retinols SMILE CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C C20H30O 0 Marvin 26.1 7 2026-09-22 +Retinols InChI InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3 C20H30O 0 Marvin 26.1 7 2026-09-22 +Retinols InChIKey FPIPGXGPPPQFEQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Retinyl-Esters SMILE CC1CCCC(C)(C)C1\C=C\C(\C)=C\C=C\C(\C)=C\COC(=O)CC[*] C23H35O2R 0 Marvin 26.1 7 2026-09-22 +RhD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Rha-EF-P-L-arginine SMILE C[C@@H]1O[C@H](NC(=[NH2+])NCCC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H](O)[C@H]1O C12H24N4O5R2 2 Marvin 26.1 7 2026-09-22 +Rha3S SMILE C[C@@H]1O[C@@H](O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 +Rha3S InChI InChI=1S/C6H12O8S/c1-2-3(7)5(14-15(10,11)12)4(8)6(9)13-2/h2-9H,1H3,(H,10,11,12)/p-1/t2-,3-,4+,5+,6+/m0/s1 C6H11O8S -1 Marvin 26.1 7 2026-09-22 +Rha3S InChIKey PHTKRPBOKDCSPW-HGVZOGFYSA-M Marvin 26.1 7 2026-09-22 +Rhamnogalacturonan-Backbone SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C30H44O25R2 -2 Marvin 26.1 7 2026-09-22 +Rhamnogalacturonan-D-galacturonate SMILE O[C@@H]1O[C@@H]([C@H](O[*])[C@H](O)[C@H]1O)C([O-])=O C6H8O7R -1 Marvin 26.1 7 2026-09-22 +Rhamnogalacturonan-L-Rhamnose SMILE C[C@@H]1O[C@@H](O)[C@H](O[*])[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Rhamnogalacturonans-I SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@@H]([C@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C24H34O21R2 -2 Marvin 26.1 7 2026-09-22 +Rhamnolipids SMILE C[C@@H]1OC(O[C@H](C[*])CC(=O)O[C@H](C[*])CC([O-])=O)[C@H](O[*])[C@H](O)[C@H]1O C14H20O9R3 -1 Marvin 26.1 7 2026-09-22 +Rhamonsylated-Rhamonsyl-Acceptors SMILE C[C@@H]1OC(O[*])[C@H](O)[C@H](O)[C@H]1O C6H11O5R 0 Marvin 26.1 7 2026-09-22 +Rhd-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Rhodopsin-Rh1 SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O3R2 2 Marvin 26.1 7 2026-09-22 +Rhodopsins SMILE C/C(/C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C\C=[NH+]\CCCC[C@H]([NH2+][*])C(=O)O[*] C26H40N2O2R2 2 Marvin 26.1 7 2026-09-22 +Rhodoquinols SMILE COc1c(N)c(O)c(C)c(C\C=C(/C)C[*])c1O C13H18NO3R 0 Marvin 26.1 7 2026-09-22 +Rhodoquinones SMILE COC1=C(N)C(=O)C(C)=C(C\C=C(/C)C[*])C1=O C13H16NO3R 0 Marvin 26.1 7 2026-09-22 +Ribonuc-tri-P-reductases-active SMILE [*][NH2+][CH]C([*])=O C2H3NOR2 1 Marvin 26.1 7 2026-09-22 +Ribonuc-tri-P-reductases-inactive SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +Ribonucleoside-Diphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O10P2R -2 Marvin 26.1 7 2026-09-22 +Ribonucleoside-Monophosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Ribonucleoside-Triphosphates SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C5H9O13P3R -3 Marvin 26.1 7 2026-09-22 +Ribonucleosides SMILE OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1O C5H9O4R 0 Marvin 26.1 7 2026-09-22 +Ribonucleotides SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +Ribosomal-protein-L3-L-glutamine SMILE NC(=O)CC[C@H]([NH2+][*])C([*])=O C5H9N2O2R2 1 Marvin 26.1 7 2026-09-22 +Ribosomal-protein-L3-N5M-L-glutamine SMILE CNC(=O)CC[C@H]([NH2+][*])C([*])=O C6H11N2O2R2 1 Marvin 26.1 7 2026-09-22 +Ribosomal-protein-S12-3-methylthio-Asp89 SMILE CSC([C@H]([NH2+][*])C([*])=O)C([O-])=O C5H7NO3R2S 0 Marvin 26.1 7 2026-09-22 +Ribosomal-protein-S12-3-thio-Asp89 SMILE [O-]C(=O)C(S)[C@H]([NH2+][*])C([*])=O C4H5NO3R2S 0 Marvin 26.1 7 2026-09-22 +Ribosomal-protein-S12-Asp89 SMILE [O-]C(=O)C[C@H]([NH2+][*])C([*])=O C4H5NO3R2 0 Marvin 26.1 7 2026-09-22 +Ribulose SMILE OCC(O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +Ribulose InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2 C5H10O5 0 Marvin 26.1 7 2026-09-22 +Ribulose InChIKey ZAQJHHRNXZUBTE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Ribulose-phosphates SMILE OCC(=O)C(O)C(O)COP([O-])([O-])=O C5H9O8P -2 Marvin 26.1 7 2026-09-22 +Ribulose-phosphates InChI InChI=1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/p-2 C5H9O8P -2 Marvin 26.1 7 2026-09-22 +Ribulose-phosphates InChIKey FNZLKVNUWIIPSJ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +Ribuloses SMILE OC[C@@H](O)C(O)C(=O)CO C5H10O5 0 Marvin 26.1 7 2026-09-22 +Ribuloses InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h3,5-8,10H,1-2H2/t3-,5?/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +Ribuloses InChIKey ZAQJHHRNXZUBTE-VXPOTGITSA-N Marvin 26.1 7 2026-09-22 +Rifamycin-Cyc-Pentaketide-Acps SMILE CC(\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Rifamycin-Tetraketide-Acps SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Rifamycin-Undecaketide-Acps SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +Rotenoids SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C2C1Oc1c([*])c([*])c([*])c([*])c1C2=O C16H3O3R9 0 Marvin 26.1 7 2026-09-22 +Rubbers SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[*]C\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP(O)([O-])=O C31H52O7P2R -2 Marvin 26.1 7 2026-09-22 +Rubisco-lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Rubisco-trimethylated-lysine SMILE C[N+](C)(C)CCCC[C@H]([NH2+][*])C([*])=O C9H20N2OR2 2 Marvin 26.1 7 2026-09-22 +S-1-PHENYLETHANOL SMILE C[C@H](O)c1ccccc1 C8H10O 0 Marvin 26.1 7 2026-09-22 +S-1-PHENYLETHANOL InChI InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1 C8H10O 0 Marvin 26.1 7 2026-09-22 +S-1-PHENYLETHANOL InChIKey WAPNOHKVXSQRPX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +S-12-EPOXYPROPANE SMILE C[C@H]1CO1 C3H6O 0 Marvin 26.1 7 2026-09-22 +S-12-EPOXYPROPANE InChI InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3/t3-/m0/s1 C3H6O 0 Marvin 26.1 7 2026-09-22 +S-12-EPOXYPROPANE InChIKey GOOHAUXETOMSMM-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +S-2-AMINOETHYL-L-CYSTEINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-22 +S-2-AMINOETHYL-L-CYSTEINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-22 +S-2-AMINOETHYL-L-CYSTEINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +S-2-HYDROXYSTEARATE SMILE CCCCCCCCCCCCCCCC[C@H](O)C([O-])=O C18H35O3 -1 Marvin 26.1 7 2026-09-22 +S-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1/t17-/m0/s1 C18H35O3 -1 Marvin 26.1 7 2026-09-22 +S-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-KRWDZBQOSA-M Marvin 26.1 7 2026-09-22 +S-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +S-2-Hydroxyacids1 SMILE O[C@@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 +S-2-INDOL-3-YLACETYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1c[nH]c2ccccc12 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +S-2-INDOL-3-YLACETYL-COA InChI InChI=1S/C31H43N8O17P3S/c1-31(2,26(43)29(44)34-8-7-21(40)33-9-10-60-22(41)11-17-12-35-19-6-4-3-5-18(17)19)14-53-59(50,51)56-58(48,49)52-13-20-25(55-57(45,46)47)24(42)30(54-20)39-16-38-23-27(32)36-15-37-28(23)39/h3-6,12,15-16,20,24-26,30,35,42-43H,7-11,13-14H2,1-2H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,36,37)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H38N8O17P3S -5 Marvin 26.1 7 2026-09-22 +S-2-INDOL-3-YLACETYL-COA InChIKey WXOGUAPLOCTRFO-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 +S-2-METHYLACYL-COA SMILE C[C@@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +S-24-DINITROPHENYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)C([O-])=NCC([O-])=O)C([O-])=O C16H16N5O10S -3 Marvin 26.1 7 2026-09-22 +S-24-DINITROPHENYLGLUTATHIONE InChI InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-3/t9-,10-/m0/s1 C16H16N5O10S -3 Marvin 26.1 7 2026-09-22 +S-24-DINITROPHENYLGLUTATHIONE InChIKey FXEUKVKGTKDDIQ-UWVGGRQHSA-K Marvin 26.1 7 2026-09-22 +S-3-HYDROXYACYL-N-ACYLTHIOETHANOLAMINE SMILE OC([*])CC(=O)SCCNC([*])=O C6H9NO3R2S 0 Marvin 26.1 7 2026-09-22 +S-3-HYDROXYACYLHYDROLIPOATE SMILE OC([*])C(=O)C(CCC(S)CCS)CC([O-])=O C10H16O4RS2 -1 Marvin 26.1 7 2026-09-22 +S-3-HYDROXYBUTANOYL-COA SMILE C[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +S-3-HYDROXYBUTANOYL-COA InChI InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-5/t13-,14+,18+,19+,20-,24+/m0/s1 C25H37N7O18P3S -5 Marvin 26.1 7 2026-09-22 +S-3-HYDROXYBUTANOYL-COA InChIKey QHHKKMYHDBRONY-VKBDFPRVSA-I Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-L-CYSTEINE SMILE [NH3+][C@@H](CSc1ccc(Br)cc1)C([O-])=O C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-L-CYSTEINE InChI InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 C9H10BrNO2S 0 Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-L-CYSTEINE InChIKey JULKRQGCYVMHSB-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE SMILE [O-]C(=O)C(=O)CSc1ccc(Br)cc1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChI InChI=1S/C9H7BrO3S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4H,5H2,(H,12,13)/p-1 C9H6BrO3S -1 Marvin 26.1 7 2026-09-22 +S-4-BROMOPHENYL-MERCAPTOPYRUVATE InChIKey QJDFZNIKGFGPCR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +S-5-HYDROXY-2-FUROYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc([O-])o1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +S-5-HYDROXY-2-FUROYL-COA InChI InChI=1S/C26H38N7O19P3S/c1-26(2,20(37)23(38)29-6-5-15(34)28-7-8-56-25(39)13-3-4-16(35)49-13)10-48-55(45,46)52-54(43,44)47-9-14-19(51-53(40,41)42)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h3-4,11-12,14,18-20,24,35-37H,5-10H2,1-2H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-7/t14-,18-,19-,20+,24-/m1/s1 C26H31N7O19P3S -7 Marvin 26.1 7 2026-09-22 +S-5-HYDROXY-2-FUROYL-COA InChIKey IDJHMFITFRNMIE-CITAKDKDSA-G Marvin 26.1 7 2026-09-22 +S-781314-TETRAHYDROPROTOBERBERINE SMILE C1Cc2ccccc2[C@@H]2Cc3ccccc3C[NH+]12 C17H18N 1 Marvin 26.1 7 2026-09-22 +S-781314-TETRAHYDROPROTOBERBERINE InChI InChI=1S/C17H17N/c1-2-7-15-12-18-10-9-13-5-3-4-8-16(13)17(18)11-14(15)6-1/h1-8,17H,9-12H2/p+1/t17-/m0/s1 C17H18N 1 Marvin 26.1 7 2026-09-22 +S-781314-TETRAHYDROPROTOBERBERINE InChIKey BRLDZKPJJNASGG-KRWDZBQOSA-O Marvin 26.1 7 2026-09-22 +S-9-23-DIHYDROXYPROPYL-ADENI SMILE Nc1ncnc2n(C[C@@H](O)CO)cnc12 C8H11N5O2 0 Marvin 26.1 7 2026-09-22 +S-9-23-DIHYDROXYPROPYL-ADENI InChI InChI=1S/C8H11N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)1-5(15)2-14/h3-5,14-15H,1-2H2,(H2,9,10,11)/t5-/m1/s1 C8H11N5O2 0 Marvin 26.1 7 2026-09-22 +S-9-23-DIHYDROXYPROPYL-ADENI InChIKey GSLQFBVNOFBPRJ-RXMQYKEDSA-N Marvin 26.1 7 2026-09-22 +S-ACETYLDIHYDROLIPOAMIDE SMILE CC(=O)SC(CCS)CCCCC([O-])=N C10H18NO2S2 -1 Marvin 26.1 7 2026-09-22 +S-ACETYLDIHYDROLIPOAMIDE InChI InChI=1S/C10H19NO2S2/c1-8(12)15-9(6-7-14)4-2-3-5-10(11)13/h9,14H,2-7H2,1H3,(H2,11,13)/p-1 C10H18NO2S2 -1 Marvin 26.1 7 2026-09-22 +S-ACETYLDIHYDROLIPOAMIDE InChIKey ARGXEXVCHMNAQU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +S-ACETYLGLUTATHIONE SMILE CC(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C12H16N3O7S -3 Marvin 26.1 7 2026-09-22 +S-ACETYLGLUTATHIONE InChI InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/p-3/t7-,8-/m0/s1 C12H16N3O7S -3 Marvin 26.1 7 2026-09-22 +S-ACETYLGLUTATHIONE InChIKey FVRWSIPJNWXCEO-YUMQZZPRSA-K Marvin 26.1 7 2026-09-22 +S-ACETYLPHOSPHOPANTETHEINE SMILE CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)CC(C)(C)OP(O)([O-])=O C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +S-ACETYLPHOSPHOPANTETHEINE InChI InChI=1S/C13H25N2O8PS/c1-9(16)25-7-6-14-11(18)4-5-15-12(19)10(17)8-13(2,3)23-24(20,21)22/h10,17H,4-8H2,1-3H3,(H,14,18)(H,15,19)(H2,20,21,22)/p-3/t10-/m1/s1 C13H22N2O8PS -3 Marvin 26.1 7 2026-09-22 +S-ACETYLPHOSPHOPANTETHEINE InChIKey KLUILSAJPJKEDA-SNVBAGLBSA-K Marvin 26.1 7 2026-09-22 +S-ACYLGLUTATHIONE SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CSC([*])=O)C(=O)NCC([O-])=O)C([O-])=O C11H15N3O7RS -1 Marvin 26.1 7 2026-09-22 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE SMILE C[S@@+](CCC(=O)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H20N5O6S 1 Marvin 26.1 7 2026-09-22 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChI InChI=1S/C15H19N5O6S/c1-27(3-2-7(21)15(24)25)4-8-10(22)11(23)14(26-8)20-6-19-9-12(16)17-5-18-13(9)20/h5-6,8,10-11,14,22-23H,2-4H2,1H3,(H2-,16,17,18,24,25)/p+1/t8-,10-,11-,14-,27+/m1/s1 C15H20N5O6S 1 Marvin 26.1 7 2026-09-22 +S-ADENOSYL-4-METHYLTHIO-2-OXOBUTANOATE InChIKey UOKVQQMBGVMXPU-BPIXLOBBSA-O Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINAMINE SMILE C[S+](CCC[NH3+])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C14H25N6O3S 3 Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINAMINE InChI InChI=1S/C14H23N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22H,2-5,15H2,1H3,(H2,16,17,18)/q+1/p+2/t8-,10-,11-,14-,24?/m1/s1 C14H25N6O3S 3 Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINAMINE InChIKey ZUNBITIXDCPNSD-LSRJEVITSA-P Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINE SMILE C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINE InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+2/t7-,8+,10+,11+,14+,27-/m0/s1 C15H24N6O5S 2 Marvin 26.1 7 2026-09-22 +S-ADENOSYLMETHIONINE InChIKey MEFKEPWMEQBLKI-FCKMPRQPSA-P Marvin 26.1 7 2026-09-22 +S-ALKYL-THIOSULFATE SMILE [O-]S(=O)(=O)S[*] O3RS2 -1 Marvin 26.1 7 2026-09-22 +S-ALLANTOIN SMILE [O-]C(=[NH2+])N[C@H]1[NH+]=C([O-])N=C1[O-] C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +S-ALLANTOIN InChI InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/p-1/t1-/m0/s1 C4H5N4O3 -1 Marvin 26.1 7 2026-09-22 +S-ALLANTOIN InChIKey POJWUDADGALRAB-SFOWXEAESA-M Marvin 26.1 7 2026-09-22 +S-Alkyl-L-Cysteine-S-Oxides SMILE [NH3+][C@@H](CS(=O)C[*])C([O-])=O C4H8NO3RS 0 Marvin 26.1 7 2026-09-22 +S-Alkyl-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +S-BENZYLSUCCINYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)[C@H](CC([O-])=O)Cc1ccccc1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +S-BENZYLSUCCINYL-COA InChI InChI=1S/C32H46N7O19P3S/c1-32(2,26(44)29(45)35-9-8-21(40)34-10-11-62-31(46)19(13-22(41)42)12-18-6-4-3-5-7-18)15-55-61(52,53)58-60(50,51)54-14-20-25(57-59(47,48)49)24(43)30(56-20)39-17-38-23-27(33)36-16-37-28(23)39/h3-7,16-17,19-20,24-26,30,43-44H,8-15H2,1-2H3,(H,34,40)(H,35,45)(H,41,42)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-6/t19-,20+,24+,25+,26-,30+/m0/s1 C32H40N7O19P3S -6 Marvin 26.1 7 2026-09-22 +S-BENZYLSUCCINYL-COA InChIKey KIRGTNPWUTXDFF-PNPVFPMQSA-H Marvin 26.1 7 2026-09-22 +S-CARBOXYMETHYL-D-CYSTEINE SMILE [NH3+][C@H](CSCC([O-])=O)C([O-])=O C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +S-CARBOXYMETHYL-D-CYSTEINE InChI InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m1/s1 C5H8NO4S -1 Marvin 26.1 7 2026-09-22 +S-CARBOXYMETHYL-D-CYSTEINE InChIKey GBFLZEXEOZUWRN-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +S-CHEILANTHIFOLINE SMILE COc1cc2CCN3Cc4c5OCOc5ccc4C[C@H]3c2cc1O C19H19NO4 0 Marvin 26.1 7 2026-09-22 +S-CHEILANTHIFOLINE InChI InChI=1S/C19H19NO4/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21/h2-3,7-8,15,21H,4-6,9-10H2,1H3/t15-/m0/s1 C19H19NO4 0 Marvin 26.1 7 2026-09-22 +S-CHEILANTHIFOLINE InChIKey FVXCQULKSPVRPK-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +S-CITRAMALATE SMILE CC(O)(CC([O-])=O)C([O-])=O C5H6O5 -2 Marvin 26.1 7 2026-09-22 +S-CITRAMALATE InChI InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/p-2/t5-/m0/s1 C5H6O5 -2 Marvin 26.1 7 2026-09-22 +S-CITRAMALATE InChIKey XFTRTWQBIOMVPK-YFKPBYRVSA-L Marvin 26.1 7 2026-09-22 +S-COCLAURINE SMILE COc1cc2CC[NH2+][C@@H](Cc3ccc(O)cc3)c2cc1O C17H20NO3 1 Marvin 26.1 7 2026-09-22 +S-COCLAURINE InChI InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/p+1/t15-/m0/s1 C17H20NO3 1 Marvin 26.1 7 2026-09-22 +S-COCLAURINE InChIKey LVVKXRQZSRUVPY-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +S-FARNESYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C18H30NOR2S 1 Marvin 26.1 7 2026-09-22 +S-FORMYCINYLHOMOCYSTEINE SMILE Nc1ncnc2c([nH]nc12)C1OC(CSCC[C@H]([NH3+])C([O-])=O)C(O)C1O C14H20N6O5S 0 Marvin 26.1 7 2026-09-22 +S-FORMYCINYLHOMOCYSTEINE InChI InChI=1S/C14H20N6O5S/c15-5(14(23)24)1-2-26-3-6-10(21)11(22)12(25-6)8-7-9(20-19-8)13(16)18-4-17-7/h4-6,10-12,21-22H,1-3,15H2,(H,19,20)(H,23,24)(H2,16,17,18)/t5-,6?,10?,11?,12?/m0/s1 C14H20N6O5S 0 Marvin 26.1 7 2026-09-22 +S-FORMYCINYLHOMOCYSTEINE InChIKey IRJBTFARPMCXJX-NVKZFIIQSA-N Marvin 26.1 7 2026-09-22 +S-GERANYLGERANYL-PROTEIN SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CSC[C@H]([NH2+][*])C([*])=O C23H38NOR2S 1 Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSCO)C([O-])=NCC([O-])=O)C([O-])=O C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLGLUTATHIONE InChI InChI=1S/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-3/t6-,7-/m0/s1 C11H16N3O7S -3 Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLGLUTATHIONE InChIKey PIUSLWSYOYFRFR-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLMYCOTHIOL SMILE CC([O-])=N[C@@H](CSCO)C([O-])=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O C18H30N2O13S -2 Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLMYCOTHIOL InChI InChI=1S/C18H32N2O13S/c1-5(23)19-6(3-34-4-22)17(31)20-8-10(25)9(24)7(2-21)32-18(8)33-16-14(29)12(27)11(26)13(28)15(16)30/h6-16,18,21-22,24-30H,2-4H2,1H3,(H,19,23)(H,20,31)/p-2/t6-,7+,8+,9+,10+,11-,12-,13+,14+,15+,16-,18+/m0/s1 C18H30N2O13S -2 Marvin 26.1 7 2026-09-22 +S-HYDROXYMETHYLMYCOTHIOL InChIKey QHDGYCVBKYWETJ-QFVXKRNMSA-L Marvin 26.1 7 2026-09-22 +S-Isoflavanones SMILE [*]C1Oc2c([*])c([*])c([*])c([*])c2C(=O)[C@H]1c1c([*])c([*])c([*])c([*])c1[*] C15H2O2R10 0 Marvin 26.1 7 2026-09-22 +S-LACTOYL-GLUTATHIONE SMILE C[C@@H](O)C(=O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +S-LACTOYL-GLUTATHIONE InChI InChI=1S/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/p-3/t6-,7+,8+/m1/s1 C13H18N3O8S -3 Marvin 26.1 7 2026-09-22 +S-LACTOYL-GLUTATHIONE InChIKey VDYDCVUWILIYQF-CSMHCCOUSA-K Marvin 26.1 7 2026-09-22 +S-Lactoyl-Pyruvoyl-Carrier-Proteins SMILE C[C@H](O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C17H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +S-METHYL-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)CO C4H8O3S 0 Marvin 26.1 7 2026-09-22 +S-METHYL-1-THIO-D-GLYCERATE InChI InChI=1S/C4H8O3S/c1-8-4(7)3(6)2-5/h3,5-6H,2H2,1H3/t3-/m1/s1 C4H8O3S 0 Marvin 26.1 7 2026-09-22 +S-METHYL-1-THIO-D-GLYCERATE InChIKey OKHCZJYTWZIFMC-GSVOUGTGSA-N Marvin 26.1 7 2026-09-22 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE SMILE CSC(=O)[C@H](O)COP([O-])([O-])=O C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChI InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1 C4H7O6PS -2 Marvin 26.1 7 2026-09-22 +S-METHYL-3-PHOSPHO-1-THIO-D-GLYCERATE InChIKey VSSDMJHMYISZJU-GSVOUGTGSA-L Marvin 26.1 7 2026-09-22 +S-METHYL-L-CYSTEINE SMILE CSC[C@H]([NH3+])C([O-])=O C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +S-METHYL-L-CYSTEINE InChI InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 C4H9NO2S 0 Marvin 26.1 7 2026-09-22 +S-METHYL-L-CYSTEINE InChIKey IDIDJDIHTAOVLG-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +S-METHYLGLUTATHIONE SMILE CSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +S-METHYLGLUTATHIONE InChI InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/p-3/t6-,7-/m0/s1 C11H16N3O6S -3 Marvin 26.1 7 2026-09-22 +S-METHYLGLUTATHIONE InChIKey QTQDDTSVRVWHMO-BQBZGAKWSA-K Marvin 26.1 7 2026-09-22 +S-METHYLTHIOGLYCOLATE SMILE CSCC([O-])=O C3H5O2S -1 Marvin 26.1 7 2026-09-22 +S-METHYLTHIOGLYCOLATE InChI InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)/p-1 C3H5O2S -1 Marvin 26.1 7 2026-09-22 +S-METHYLTHIOGLYCOLATE InChIKey HGTBAIVLETUVCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +S-Methyl-Cys-cysteinyl-carrier-proteins SMILE CSC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O9PR2S2 1 Marvin 26.1 7 2026-09-22 +S-N-METHYLCANADINE SMILE COc1ccc2C[C@H]3c4cc5OCOc5cc4CC[N+]3(C)Cc2c1OC C21H24NO4 1 Marvin 26.1 7 2026-09-22 +S-N-METHYLCANADINE InChI InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1 C21H24NO4 1 Marvin 26.1 7 2026-09-22 +S-N-METHYLCANADINE InChIKey IPABSWBNWMXCHM-LBOXEOMUSA-N Marvin 26.1 7 2026-09-22 +S-N-METHYLCOCLAURINE SMILE COc1cc2CC[NH+](C)[C@@H](Cc3ccc(O)cc3)c2cc1O C18H22NO3 1 Marvin 26.1 7 2026-09-22 +S-N-METHYLCOCLAURINE InChI InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/p+1/t16-/m0/s1 C18H22NO3 1 Marvin 26.1 7 2026-09-22 +S-N-METHYLCOCLAURINE InChIKey BOKVLBSSPUTWLV-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 +S-NEDD8-yl-NEDD8-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-NEDD8-yl-NEDD8-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-NITROSOGLUTATHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSN=O)C([O-])=NCC([O-])=O)C([O-])=O C10H13N4O7S -3 Marvin 26.1 7 2026-09-22 +S-NITROSOGLUTATHIONE InChI InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/p-3/t5-,6-/m0/s1 C10H13N4O7S -3 Marvin 26.1 7 2026-09-22 +S-NITROSOGLUTATHIONE InChIKey HYHSBSXUHZOYLX-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +S-NORCOCLAURINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +S-NORCOCLAURINE InChI InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1 C16H18NO3 1 Marvin 26.1 7 2026-09-22 +S-NORCOCLAURINE InChIKey WZRCQWQRFZITDX-AWEZNQCLSA-O Marvin 26.1 7 2026-09-22 +S-NORLAUDANOSOLINE SMILE Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc23)cc1O C16H18NO4 1 Marvin 26.1 7 2026-09-22 +S-NORLAUDANOSOLINE InChI InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/p+1/t12-/m0/s1 C16H18NO4 1 Marvin 26.1 7 2026-09-22 +S-NORLAUDANOSOLINE InChIKey ABXZOXDTHTTZJW-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 +S-PHOSPHOLACTATE SMILE C[C@H](OP([O-])([O-])=O)C([O-])=O C3H4O6P -3 Marvin 26.1 7 2026-09-22 +S-PHOSPHOLACTATE InChI InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/p-3/t2-/m0/s1 C3H4O6P -3 Marvin 26.1 7 2026-09-22 +S-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-REOHCLBHSA-K Marvin 26.1 7 2026-09-22 +S-PHOSPHOMALATE SMILE [O-]C(=O)C[C@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-22 +S-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m0/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-22 +S-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-REOHCLBHSA-J Marvin 26.1 7 2026-09-22 +S-PRENYL-L-CYSTEINE SMILE CC(C)=CCSC[C@H]([NH3+])C([O-])=O C8H15NO2S 0 Marvin 26.1 7 2026-09-22 +S-PRENYL-L-CYSTEINE InChI InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1 C8H15NO2S 0 Marvin 26.1 7 2026-09-22 +S-PRENYL-L-CYSTEINE InChIKey ULHWZNASVJIOEM-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 +S-RETICULINE SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +S-RETICULINE InChI InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/p+1/t15-/m0/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +S-RETICULINE InChIKey BHLYRWXGMIUIHG-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +S-SAMP-SAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-SCOULERINE SMILE COc1cc2CC[NH+]3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +S-SCOULERINE InChI InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/p+1/t15-/m0/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +S-SCOULERINE InChIKey KNWVMRVOBAFFMH-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 +S-STYLOPINE SMILE C1Oc2cc3CCN4Cc5c6OCOc6ccc5C[C@H]4c3cc2O1 C19H17NO4 0 Marvin 26.1 7 2026-09-22 +S-STYLOPINE InChI InChI=1S/C19H17NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,6-7,15H,3-5,8-10H2/t15-/m0/s1 C19H17NO4 0 Marvin 26.1 7 2026-09-22 +S-STYLOPINE InChIKey UXYJCYXWJGAKQY-HNNXBMFYSA-N Marvin 26.1 7 2026-09-22 +S-Secondary-Alcohols SMILE OC(C[*])C[*] C3H6OR2 0 Marvin 26.1 7 2026-09-22 +S-Substituted-Glutamyl-Cysteine SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C([O-])=O)C([O-])=O C8H12N2O5RS -1 Marvin 26.1 7 2026-09-22 +S-Substituted-Glutathione SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[*])C(=O)NCC([O-])=O)C([O-])=O C10H15N3O6RS -1 Marvin 26.1 7 2026-09-22 +S-Substituted-L-Cysteines SMILE [NH3+][C@@H](CS[*])C([O-])=O C3H6NO2RS 0 Marvin 26.1 7 2026-09-22 +S-Substituted-N-Acetyl-L-Cysteines SMILE CC(=O)N[C@@H](CS[*])C([O-])=O C5H7NO3RS -1 Marvin 26.1 7 2026-09-22 +S-TETRAHYDROBERBERINE SMILE COc1ccc2C[C@@H]3N(CCc4cc5OCOc5cc34)Cc2c1OC C20H21NO4 0 Marvin 26.1 7 2026-09-22 +S-TETRAHYDROBERBERINE InChI InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1 C20H21NO4 0 Marvin 26.1 7 2026-09-22 +S-TETRAHYDROBERBERINE InChIKey VZTUIEROBZXUFA-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +S-TETRAHYDROCOLUMBAMINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC C20H23NO4 0 Marvin 26.1 7 2026-09-22 +S-TETRAHYDROCOLUMBAMINE InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1 C20H23NO4 0 Marvin 26.1 7 2026-09-22 +S-TETRAHYDROCOLUMBAMINE InChIKey KDFKJOFJHSVROC-INIZCTEOSA-N Marvin 26.1 7 2026-09-22 +S-TUBERCIDINYLHOMOCYSTEINE SMILE Nc1[nH+]cnc2n(ccc12)[C@@H]1O[C@H](CSCC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H22N5O5S 1 Marvin 26.1 7 2026-09-22 +S-TUBERCIDINYLHOMOCYSTEINE InChI InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/p+1/t8-,9+,10+,11+,14+/m0/s1 C15H22N5O5S 1 Marvin 26.1 7 2026-09-22 +S-TUBERCIDINYLHOMOCYSTEINE InChIKey VIRPSVXGKGPXDV-NDXSAKOMSA-O Marvin 26.1 7 2026-09-22 +S-palmitoyl-L-cysteine-in-proteins SMILE CCCCCCCCCCCCCCCC(=O)SC[C@H]([NH2+][*])C([*])=O C19H36NO2R2S 1 Marvin 26.1 7 2026-09-22 +S-salicyl-PmsE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +S-ubi-E3-independent-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubi-N-term-specific-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-E3-independent-E2-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-HECT-E3-UCP-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-Protein-Cys SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-UAP-E1-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-UCP-E2-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-UCP-RBR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S-ubiquitinyl-UCP-RCR-E3-L-cysteine SMILE [*][NH2+]CC(=O)SC[C@H]([NH2+][*])C([*])=O C5H9N2O2R3S 2 Marvin 26.1 7 2026-09-22 +S18-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NOR 1 Marvin 26.1 7 2026-09-22 +S2O3 SMILE OS([O-])(=O)=S HO3S2 -1 Marvin 26.1 7 2026-09-22 +S2O3 InChI InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-1 HO3S2 -1 Marvin 26.1 7 2026-09-22 +S2O3 InChIKey DHCDFWKWKRSZHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +S2O4 SMILE [O-]S(=O)S([O-])=O O4S2 -2 Marvin 26.1 7 2026-09-22 +S2O4 InChI InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)/p-2 O4S2 -2 Marvin 26.1 7 2026-09-22 +S2O4 InChIKey GRWZHXKQBITJKP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +S5-N-terminal-L-alanine SMILE C[C@H]([NH3+])C([*])=O C3H7NOR 1 Marvin 26.1 7 2026-09-22 +SACCHAROPINE SMILE [NH3+][C@@H](CCCC[NH2+][C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +SACCHAROPINE InChI InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 C11H19N2O6 -1 Marvin 26.1 7 2026-09-22 +SACCHAROPINE InChIKey ZDGJAHTZVHVLOT-YUMQZZPRSA-M Marvin 26.1 7 2026-09-22 +SALICYLALDEHYDE SMILE Oc1ccccc1C=O C7H6O2 0 Marvin 26.1 7 2026-09-22 +SALICYLALDEHYDE InChI InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H C7H6O2 0 Marvin 26.1 7 2026-09-22 +SALICYLALDEHYDE InChIKey SMQUZDBALVYZAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SALICYLALDOXIME SMILE ON\C=C1/C=CC=CC1=O C7H7NO2 0 Marvin 26.1 7 2026-09-22 +SALICYLALDOXIME InChI InChI=1S/C7H7NO2/c9-7-4-2-1-3-6(7)5-8-10/h1-5,8,10H/b6-5+ C7H7NO2 0 Marvin 26.1 7 2026-09-22 +SALICYLALDOXIME InChIKey GFCNBJDXQMZOOC-AATRIKPKSA-N Marvin 26.1 7 2026-09-22 +SALICYLAMIDE SMILE OC(=N)c1ccccc1O C7H7NO2 0 Marvin 26.1 7 2026-09-22 +SALICYLAMIDE InChI InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) C7H7NO2 0 Marvin 26.1 7 2026-09-22 +SALICYLAMIDE InChIKey SKZKKFZAGNVIMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SALUTARIDINE SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=CC1=O C19H22NO4 1 Marvin 26.1 7 2026-09-22 +SALUTARIDINE InChI InChI=1S/C19H21NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13,22H,6-8H2,1-3H3/p+1/t13-,19+/m1/s1 C19H22NO4 1 Marvin 26.1 7 2026-09-22 +SALUTARIDINE InChIKey GVTRUVGBZQJVTF-YJYMSZOUSA-O Marvin 26.1 7 2026-09-22 +SALUTARIDINOL SMILE COC1=C[C@]23CC[NH+](C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 +SALUTARIDINOL InChI InChI=1S/C19H23NO4/c1-20-7-6-19-10-16(24-3)14(21)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9-10,13-14,21-22H,6-8H2,1-3H3/p+1/t13-,14?,19+/m1/s1 C19H24NO4 1 Marvin 26.1 7 2026-09-22 +SALUTARIDINOL InChIKey LLSADFZHWMEBHH-QWYDSHIESA-O Marvin 26.1 7 2026-09-22 +SAM-ClbH-NRPS SMILE C[S@@+](CC[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 C29H48N9O12PR2S2 2 Marvin 26.1 7 2026-09-22 +SAMP-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +SAMP-C-Terminal-adenylate SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8PR 1 Marvin 26.1 7 2026-09-22 +SAMP-C-Terminal-thiol SMILE [S-]C(=O)C[NH2+][*] C2H4NORS 0 Marvin 26.1 7 2026-09-22 +SAMP-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +SANGUINARINE SMILE C[n+]1cc2c3OCOc3ccc2c2ccc3cc4OCOc4cc3c12 C20H14NO4 1 Marvin 26.1 7 2026-09-22 +SANGUINARINE InChI InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 C20H14NO4 1 Marvin 26.1 7 2026-09-22 +SANGUINARINE InChIKey INVGWHRKADIJHF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SARCOSINE SMILE C[NH2+]CC([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 +SARCOSINE InChI InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) C3H7NO2 0 Marvin 26.1 7 2026-09-22 +SARCOSINE InChIKey FSYKKLYZXJSNPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SB+5 SMILE [Sb+5] Sb 5 Marvin 26.1 7 2026-09-22 +SB+5 InChI InChI=1S/Sb/q+5 Sb 5 Marvin 26.1 7 2026-09-22 +SB+5 InChIKey ZDINGUUTWDGGFF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SCO5878-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SCO5887-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SCO5890-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SCO5892-MONOMER SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SCOPOLAMINE SMILE CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 C17H21NO4 0 Marvin 26.1 7 2026-09-22 +SCOPOLAMINE InChI InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 C17H21NO4 0 Marvin 26.1 7 2026-09-22 +SCOPOLAMINE InChIKey STECJAGHUSJQJN-FWXGHANASA-N Marvin 26.1 7 2026-09-22 +SCOPOLETIN SMILE COc1cc2C=CC(=O)Oc2cc1O C10H8O4 0 Marvin 26.1 7 2026-09-22 +SCOPOLETIN InChI InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 C10H8O4 0 Marvin 26.1 7 2026-09-22 +SCOPOLETIN InChIKey RODXRVNMMDRFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SCOPOLIN SMILE COc1cc2C=CC(=O)Oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H18O9 0 Marvin 26.1 7 2026-09-22 +SCOPOLIN InChI InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1 C16H18O9 0 Marvin 26.1 7 2026-09-22 +SCOPOLIN InChIKey SGTCGCCQZOUMJJ-YMILTQATSA-N Marvin 26.1 7 2026-09-22 +SE-2 SMILE [SeH-] HSe -1 Marvin 26.1 7 2026-09-22 +SE-2 InChI InChI=1S/H2Se/h1H2/p-1 HSe -1 Marvin 26.1 7 2026-09-22 +SE-2 InChIKey SPVXKVOXSXTJOY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SECOLOGANATE SMILE OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H](CC=O)[C@H]2C=C)C([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O C16H21O10 -1 Marvin 26.1 7 2026-09-22 +SECOLOGANATE InChI InChI=1S/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/p-1/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1 C16H21O10 -1 Marvin 26.1 7 2026-09-22 +SECOLOGANATE InChIKey PUEUIRDVQIKCCG-ZASXJUAOSA-M Marvin 26.1 7 2026-09-22 +SECOLOGANIN-CPD SMILE COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O C17H24O10 0 Marvin 26.1 7 2026-09-22 +SECOLOGANIN-CPD InChI InChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1 C17H24O10 0 Marvin 26.1 7 2026-09-22 +SECOLOGANIN-CPD InChIKey CSKKDSFETGLMSB-NRZPKYKESA-N Marvin 26.1 7 2026-09-22 +SEDOHEPTULOSE SMILE OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO C7H14O7 0 Marvin 26.1 7 2026-09-22 +SEDOHEPTULOSE InChI InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7-/m1/s1 C7H14O7 0 Marvin 26.1 7 2026-09-22 +SEDOHEPTULOSE InChIKey HSNZZMHEPUFJNZ-SHUUEZRQSA-N Marvin 26.1 7 2026-09-22 +SELENALYSINE SMILE [NH3+]CC[Se]CC([NH3+])C(O)O C5H16N2O2Se 2 Marvin 26.1 7 2026-09-22 +SELENALYSINE InChI InChI=1S/C5H14N2O2Se/c6-1-2-10-3-4(7)5(8)9/h4-5,8-9H,1-3,6-7H2/p+2 C5H16N2O2Se 2 Marvin 26.1 7 2026-09-22 +SELENALYSINE InChIKey UCRQYSXNSUADEG-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +SELENATE SMILE [O-][Se]([O-])(=O)=O O4Se -2 Marvin 26.1 7 2026-09-22 +SELENATE InChI InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4Se -2 Marvin 26.1 7 2026-09-22 +SELENATE InChIKey QYHFIVBSNOWOCQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +SELENITE SMILE [O-][Se]([O-])=O O3Se -2 Marvin 26.1 7 2026-09-22 +SELENITE InChI InChI=1S/H2O3Se/c1-4(2)3/h(H2,1,2,3)/p-2 O3Se -2 Marvin 26.1 7 2026-09-22 +SELENITE InChIKey MCAHWIHFGHIESP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +SELENOHOMOCYSTEINE SMILE [NH3+][C@@H](CC[SeH])C([O-])=O C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +SELENOHOMOCYSTEINE InChI InChI=1S/C4H9NO2Se/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1 C4H9NO2Se 0 Marvin 26.1 7 2026-09-22 +SELENOHOMOCYSTEINE InChIKey RCWCGLALNCIQNM-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +SELENOLIPOATE SMILE [O-]C(=O)CCCC[C@@H]1CC[Se][Se]1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-22 +SELENOLIPOATE InChI InChI=1S/C8H14O2Se2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/p-1/t7-/m1/s1 C8H13O2Se2 -1 Marvin 26.1 7 2026-09-22 +SELENOLIPOATE InChIKey UHXDQFCGWCHHSL-SSDOTTSWSA-M Marvin 26.1 7 2026-09-22 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InChIKey RBFUWESMWRUGFY-GSNIOFLCSA-I Marvin 26.1 7 2026-09-22 +SINAPOYL-S-MALATE SMILE COc1cc(\C=C\C([O-])=O)cc(OC)c1OC(=O)[C@@H](O)CC([O-])=O C15H14O9 -2 Marvin 26.1 7 2026-09-22 +SINAPOYL-S-MALATE InChI InChI=1S/C15H16O9/c1-22-10-5-8(3-4-12(17)18)6-11(23-2)14(10)24-15(21)9(16)7-13(19)20/h3-6,9,16H,7H2,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+/t9-/m0/s1 C15H14O9 -2 Marvin 26.1 7 2026-09-22 +SINAPOYL-S-MALATE InChIKey SVOZVFTXNDIEBH-NWALNABHSA-L Marvin 26.1 7 2026-09-22 +SINAPOYLTARTRONATE SMILE COc1cc(\C=C\C(=O)OC(C([O-])=O)C([O-])=O)cc(OC)c1O C14H12O9 -2 Marvin 26.1 7 2026-09-22 +SINAPOYLTARTRONATE InChI InChI=1S/C14H14O9/c1-21-8-5-7(6-9(22-2)11(8)16)3-4-10(15)23-12(13(17)18)14(19)20/h3-6,12,16H,1-2H3,(H,17,18)(H,19,20)/p-2/b4-3+ C14H12O9 -2 Marvin 26.1 7 2026-09-22 +SINAPOYLTARTRONATE InChIKey BILXTXFCLYPNMR-ONEGZZNKSA-L Marvin 26.1 7 2026-09-22 +SINAPYL-ALCOHOL SMILE COc1cc(\C=C\CO)cc(OC)c1O C11H14O4 0 Marvin 26.1 7 2026-09-22 +SINAPYL-ALCOHOL InChI InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ C11H14O4 0 Marvin 26.1 7 2026-09-22 +SINAPYL-ALCOHOL InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 +SINEFUNGIN SMILE Nc1[nH+]cnc2n(cnc12)C1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H25N7O5 2 Marvin 26.1 7 2026-09-22 +SINEFUNGIN InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14?/m0/s1 C15H25N7O5 2 Marvin 26.1 7 2026-09-22 +SINEFUNGIN InChIKey LMXOHSDXUQEUSF-PWAUXLQOSA-P Marvin 26.1 7 2026-09-22 +SIROHEME SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 +SIROHEME InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 +SIROHEME InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 +SIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/p-8/b25-13-,29-14-,31-15-,32-16-/t23-,24-,41+,42+/m1/s1 C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 +SIROHYDROCHLORIN InChIKey KWIZRXMMFRBUML-AHGFGAHVSA-F Marvin 26.1 7 2026-09-22 +SKATOLE SMILE Cc1c[nH]c2ccccc12 C9H9N 0 Marvin 26.1 7 2026-09-22 +SKATOLE InChI InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3 C9H9N 0 Marvin 26.1 7 2026-09-22 +SKATOLE InChIKey ZFRKQXVRDFCRJG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SN-3-D-GALACTOSYL-SN-2-ACYLGLYCEROL SMILE OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC([*])=O C10H17O9R 0 Marvin 26.1 7 2026-09-22 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COC[C@H](O)COP([O-])([O-])=O C23H39O6P -2 Marvin 26.1 7 2026-09-22 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE InChI InChI=1S/C23H41O6P/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-22(5)15-16-28-17-23(24)18-29-30(25,26)27/h9,11,13,15,23-24H,6-8,10,12,14,16-18H2,1-5H3,(H2,25,26,27)/p-2/b20-11+,21-13+,22-15+/t23-/m0/s1 C23H39O6P -2 Marvin 26.1 7 2026-09-22 +SN-GERANYLGERANYLGLYCERYL-1-PHOSPHATE InChIKey BJLPWUCPFAJINB-UAQSTNRTSA-L Marvin 26.1 7 2026-09-22 +SN-GLYCEROL-1-PHOSPHATE SMILE OC[C@H](O)COP([O-])([O-])=O C3H7O6P -2 Marvin 26.1 7 2026-09-22 +SN-GLYCEROL-1-PHOSPHATE InChI InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/p-2/t3-/m0/s1 C3H7O6P -2 Marvin 26.1 7 2026-09-22 +SN-GLYCEROL-1-PHOSPHATE InChIKey AWUCVROLDVIAJX-VKHMYHEASA-L Marvin 26.1 7 2026-09-22 +SO3 SMILE OS([O-])=O HO3S -1 Marvin 26.1 7 2026-09-22 +SO3 InChI InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1 HO3S -1 Marvin 26.1 7 2026-09-22 +SO3 InChIKey LSNNMFCWUKXFEE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SOLANESYL-PYROPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +SOLANESYL-PYROPHOSPHATE InChI InChI=1S/C45H76O7P2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-51-54(49,50)52-53(46,47)48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3,(H,49,50)(H2,46,47,48)/p-3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ C45H73O7P2 -3 Marvin 26.1 7 2026-09-22 +SOLANESYL-PYROPHOSPHATE InChIKey IVLBHBFTRNVIAP-MEGGAXOGSA-K Marvin 26.1 7 2026-09-22 +SORBITOL SMILE OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H14O6 0 Marvin 26.1 7 2026-09-22 +SORBITOL InChI InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 C6H14O6 0 Marvin 26.1 7 2026-09-22 +SORBITOL InChIKey FBPFZTCFMRRESA-JGWLITMVSA-N Marvin 26.1 7 2026-09-22 +SORBOSE SMILE OCC(O)C(O)C(O)C(=O)CO C6H12O6 0 Marvin 26.1 7 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InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3 C7H22N3 3 Marvin 26.1 7 2026-09-22 +SPERMIDINE InChIKey ATHGHQPFGPMSJY-UHFFFAOYSA-Q Marvin 26.1 7 2026-09-22 +SPERMINE SMILE [NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH3+] C10H30N4 4 Marvin 26.1 7 2026-09-22 +SPERMINE InChI InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4 C10H30N4 4 Marvin 26.1 7 2026-09-22 +SPERMINE InChIKey PFNFFQXMRSDOHW-UHFFFAOYSA-R Marvin 26.1 7 2026-09-22 +SPHINGOSINE SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H38NO2 1 Marvin 26.1 7 2026-09-22 +SPHINGOSINE InChI InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/p+1/b15-14+/t17-,18+/m0/s1 C18H38NO2 1 Marvin 26.1 7 2026-09-22 +SPHINGOSINE InChIKey WWUZIQQURGPMPG-KRWOKUGFSA-O Marvin 26.1 7 2026-09-22 +SPHINGOSINE-CERAMIDES SMILE CCCCCCCCCCCCC\C=C\C(O)C(CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +SQDG-32-0 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-32-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-32-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-32-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-34-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-1 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-2 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-3 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-4 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-5 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQDG-36-6 SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SQUALENE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H50 0 Marvin 26.1 7 2026-09-22 +SQUALENE InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ C30H50 0 Marvin 26.1 7 2026-09-22 +SQUALENE InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N Marvin 26.1 7 2026-09-22 +SS-DIMETHYL-BETA-PROPIOTHETIN SMILE C[S+](C)CCC([O-])=O C5H10O2S 0 Marvin 26.1 7 2026-09-22 +SS-DIMETHYL-BETA-PROPIOTHETIN InChI InChI=1S/C5H10O2S/c1-8(2)4-3-5(6)7/h3-4H2,1-2H3 C5H10O2S 0 Marvin 26.1 7 2026-09-22 +SS-DIMETHYL-BETA-PROPIOTHETIN InChIKey DFPOZTRSOAQFIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SS-Oligodeoxyribonucleotides SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1O[*] C15H21O16P3R5 -3 Marvin 26.1 7 2026-09-22 +SS-Oligoribonucleotides SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4R5 -4 Marvin 26.1 7 2026-09-22 +SSEA3 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C51H89N2O28R 0 Marvin 26.1 7 2026-09-22 +SSEA4 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C62H105N3O36R -1 Marvin 26.1 7 2026-09-22 +STAUROSPORINE SMILE C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CN=C([O-])c4c4c5ccccc5n2c4c13 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +STAUROSPORINE InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 C28H26N4O3 0 Marvin 26.1 7 2026-09-22 +STAUROSPORINE InChIKey HKSZLNNOFSGOKW-FYTWVXJKSA-N Marvin 26.1 7 2026-09-22 +STEARIC_ACID SMILE CCCCCCCCCCCCCCCCCC([O-])=O C18H35O2 -1 Marvin 26.1 7 2026-09-22 +STEARIC_ACID InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1 C18H35O2 -1 Marvin 26.1 7 2026-09-22 +STEARIC_ACID InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +STEAROYL-COA SMILE CCCCCCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +STEAROYL-COA InChI InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-5/t28-,32-,33-,34+,38-/m1/s1 C39H65N7O17P3S -5 Marvin 26.1 7 2026-09-22 +STEAROYL-COA InChIKey SIARJEKBADXQJG-LFZQUHGESA-I Marvin 26.1 7 2026-09-22 +STERCULATE SMILE CCCCCCCCC1=C(CCCCCCCC([O-])=O)C1 C19H33O2 -1 Marvin 26.1 7 2026-09-22 +STERCULATE InChI InChI=1S/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)/p-1 C19H33O2 -1 Marvin 26.1 7 2026-09-22 +STERCULATE InChIKey PQRKPYLNZGDCFH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +STERIGMATOCYSTIN SMILE COc1cc2O[C@H]3OC=C[C@H]3c2c2Oc3cccc(O)c3C(=O)c12 C18H12O6 0 Marvin 26.1 7 2026-09-22 +STERIGMATOCYSTIN InChI InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1 C18H12O6 0 Marvin 26.1 7 2026-09-22 +STERIGMATOCYSTIN InChIKey UTSVPXMQSFGQTM-DCXZOGHSSA-N Marvin 26.1 7 2026-09-22 +STEROID-O-SULFATE SMILE CC12CCCC1C1CCc3cc(OS([O-])(=O)=O)ccc3C1CC2 C18H23O4S -1 Marvin 26.1 7 2026-09-22 +STEROID-O-SULFATE InChI InChI=1S/C18H24O4S/c1-18-9-2-3-17(18)16-6-4-12-11-13(22-23(19,20)21)5-7-14(12)15(16)8-10-18/h5,7,11,15-17H,2-4,6,8-10H2,1H3,(H,19,20,21)/p-1 C18H23O4S -1 Marvin 26.1 7 2026-09-22 +STEROID-O-SULFATE InChIKey KFFRVXQLZSOXIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +STIPIT-CPD SMILE OC1=CC(=O)C([O-])=CC(=C1)C([O-])=O C8H4O5 -2 Marvin 26.1 7 2026-09-22 +STIPIT-CPD InChI InChI=1S/C8H6O5/c9-5-1-4(8(12)13)2-6(10)7(11)3-5/h1-3,9H,(H,10,11)(H,12,13)/p-2 C8H4O5 -2 Marvin 26.1 7 2026-09-22 +STIPIT-CPD InChIKey ANEBWDNUQVPSJT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +STREPTIDINE-6-PHOSPHATE SMILE NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@H]1O C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +STREPTIDINE-6-PHOSPHATE InChI InChI=1S/C8H19N6O7P/c9-7(10)13-1-3(15)2(14-8(11)12)6(5(17)4(1)16)21-22(18,19)20/h1-6,15-17H,(H4,9,10,13)(H4,11,12,14)(H2,18,19,20)/t1-,2+,3-,4+,5-,6-/m0/s1 C8H19N6O7P 0 Marvin 26.1 7 2026-09-22 +STREPTIDINE-6-PHOSPHATE InChIKey UUUGVWGQJIFFRM-FUHDGFEASA-N Marvin 26.1 7 2026-09-22 +STREPTOMYCIN SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +STREPTOMYCIN InChI InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H42N7O12 3 Marvin 26.1 7 2026-09-22 +STREPTOMYCIN InChIKey UCSJYZPVAKXKNQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 +STRICTOSIDINE SMILE COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +STRICTOSIDINE InChI InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/p+1/t13-,16+,19+,20+,22+,23-,24+,26+,27-/m1/s1 C27H35N2O9 1 Marvin 26.1 7 2026-09-22 +STRICTOSIDINE InChIKey XBAMJZTXGWPTRM-AWTFMMIESA-O Marvin 26.1 7 2026-09-22 +STRICTOSIDINE-AGLYCONE SMILE COC(=O)C1=CO[C@@H](O)[C@H](C=C)[C@@H]1C[C@@H]1[NH2+]CCc2c1[nH]c1ccccc21 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +STRICTOSIDINE-AGLYCONE InChI InChI=1S/C21H24N2O4/c1-3-12-15(16(20(24)26-2)11-27-21(12)25)10-18-19-14(8-9-22-18)13-6-4-5-7-17(13)23-19/h3-7,11-12,15,18,21-23,25H,1,8-10H2,2H3/p+1/t12-,15+,18+,21-/m1/s1 C21H25N2O4 1 Marvin 26.1 7 2026-09-22 +STRICTOSIDINE-AGLYCONE InChIKey HXLWDALZXJIPSY-LPIRWUFSSA-O Marvin 26.1 7 2026-09-22 +SUBSTITUTED-AMINE SMILE [NH3+][*] H3NR 1 Marvin 26.1 7 2026-09-22 +SUC SMILE [O-]C(=O)CCC([O-])=O C4H4O4 -2 Marvin 26.1 7 2026-09-22 +SUC InChI InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2 C4H4O4 -2 Marvin 26.1 7 2026-09-22 +SUC InChIKey KDYFGRWQOYBRFD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +SUC-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCC([O-])=O C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +SUC-COA InChI InChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/p-6/t13-,18-,19-,20+,24-/m1/s1 C25H34N7O19P3S -6 Marvin 26.1 7 2026-09-22 +SUC-COA InChIKey VNOYUJKHFWYWIR-ITIYDSSPSA-H Marvin 26.1 7 2026-09-22 +SUCC-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O C18H29N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +SUCC-S-ALD SMILE [O-]C(=O)CCC=O C4H5O3 -1 Marvin 26.1 7 2026-09-22 +SUCC-S-ALD InChI InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1 C4H5O3 -1 Marvin 26.1 7 2026-09-22 +SUCC-S-ALD InChIKey UIUJIQZEACWQSV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SUCCIMIDE SMILE [O-]C1=NC(=O)CC1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +SUCCIMIDE InChI InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)/p-1 C4H4NO2 -1 Marvin 26.1 7 2026-09-22 +SUCCIMIDE InChIKey KZNICNPSHKQLFF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SUCCINYL-OH-CYCLOHEXADIENE-COOH SMILE O[C@@H]1C=CC=C([C@@H]1C([O-])=O)C(=O)CCC([O-])=O C11H10O6 -2 Marvin 26.1 7 2026-09-22 +SUCCINYL-OH-CYCLOHEXADIENE-COOH InChI InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/p-2/t8-,10+/m1/s1 C11H10O6 -2 Marvin 26.1 7 2026-09-22 +SUCCINYL-OH-CYCLOHEXADIENE-COOH InChIKey QJYRAJSESKVEAE-SCZZXKLOSA-L Marvin 26.1 7 2026-09-22 +SUCROSE SMILE OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +SUCROSE InChI InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +SUCROSE InChIKey CZMRCDWAGMRECN-UGDNZRGBSA-N Marvin 26.1 7 2026-09-22 +SUCROSE-6P SMILE OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +SUCROSE-6P InChI InChI=1S/C12H23O14P/c13-1-4-6(15)8(17)9(18)11(24-4)26-12(3-14)10(19)7(16)5(25-12)2-23-27(20,21)22/h4-11,13-19H,1-3H2,(H2,20,21,22)/p-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +SUCROSE-6P InChIKey PJTTXANTBQDXME-UGDNZRGBSA-L Marvin 26.1 7 2026-09-22 +SULFATE SMILE [O-]S([O-])(=O)=O O4S -2 Marvin 26.1 7 2026-09-22 +SULFATE InChI InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2 O4S -2 Marvin 26.1 7 2026-09-22 +SULFATE InChIKey QAOWNCQODCNURD-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +SULFO-CYSTEINE SMILE [NH3+][C@@H](CSS([O-])(=O)=O)C([O-])=O C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +SULFO-CYSTEINE InChI InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1 C3H6NO5S2 -1 Marvin 26.1 7 2026-09-22 +SULFO-CYSTEINE InChIKey NOKPBJYHPHHWAN-REOHCLBHSA-M Marvin 26.1 7 2026-09-22 +SULFOACETALDEHYDE SMILE [O-]S(=O)(=O)CC=O C2H3O4S -1 Marvin 26.1 7 2026-09-22 +SULFOACETALDEHYDE InChI InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1 C2H3O4S -1 Marvin 26.1 7 2026-09-22 +SULFOACETALDEHYDE InChIKey JTJIXCMSHWPJJE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SULFONATES SMILE [O-]S([*])(=O)=O O3RS -1 Marvin 26.1 7 2026-09-22 +SULFOQUINOVOSYLDIACYLGLYCEROL SMILE O[C@H]1[C@H](O)[C@@H](CS([O-])(=O)=O)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]1O C11H15O12R2S -1 Marvin 26.1 7 2026-09-22 +SULFUR-DIOXIDE SMILE O=S=O O2S 0 Marvin 26.1 7 2026-09-22 +SULFUR-DIOXIDE InChI InChI=1S/O2S/c1-3-2 O2S 0 Marvin 26.1 7 2026-09-22 +SULFUR-DIOXIDE InChIKey RAHZWNYVWXNFOC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SULOCHRIN SMILE COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O C17H16O7 0 Marvin 26.1 7 2026-09-22 +SULOCHRIN InChI InChI=1S/C17H16O7/c1-8-4-11(19)15(12(20)5-8)16(21)14-10(17(22)24-3)6-9(18)7-13(14)23-2/h4-7,18-20H,1-3H3 C17H16O7 0 Marvin 26.1 7 2026-09-22 +SULOCHRIN InChIKey YJRLSCDUYLRBIZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +SUPER-OXIDE SMILE [O][O-] O2 -1 Marvin 26.1 7 2026-09-22 +SUPER-OXIDE InChI InChI=1S/HO2/c1-2/h1H/p-1 O2 -1 Marvin 26.1 7 2026-09-22 +SUPER-OXIDE InChIKey OUUQCZGPVNCOIJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +SYRINGETIN SMILE COc1cc(cc(OC)c1O)C1=C(O)C(=O)c2c(O)cc([O-])cc2O1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +SYRINGETIN InChI InChI=1S/C17H14O8/c1-23-11-3-7(4-12(24-2)14(11)20)17-16(22)15(21)13-9(19)5-8(18)6-10(13)25-17/h3-6,18-20,22H,1-2H3/p-1 C17H13O8 -1 Marvin 26.1 7 2026-09-22 +SYRINGETIN InChIKey UZMAPBJVXOGOFT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Salicyl-L-cysteinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](CS)NC(=O)c1ccccc1O C24H35N4O11PR2S2 0 Marvin 26.1 7 2026-09-22 +Salicyl-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Salicyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O C21H30N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +Salicyl-threonyl-PmsG SMILE C[C@@H](O)[C@H](NC(=O)c1ccccc1O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H37N4O12PR2S 0 Marvin 26.1 7 2026-09-22 +Salicylmethyloxazolinyl-PmsG SMILE C[C@H]1OC(=N[C@@H]1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1ccccc1O C25H35N4O11PR2S 0 Marvin 26.1 7 2026-09-22 +Salmonella-LT2-LPS SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO[C@H]5O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]5O[C@H](CO[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O[C@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@H]%10O[C@H](C)[C@H](O)C[C@H]%10O)[C@@H]9O[C@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@@H](C)[C@H](O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O[C@H]%12O[C@H](C)[C@H](O)C[C@H]%12O)[C@@H]%11O[C@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@@H](C)[C@H](O[C@H]%13O[C@H](CO)[C@@H](O)[C@H](O[C@H]%14O[C@H](C)[C@H](O)C[C@H]%14O)[C@@H]%13O[*])[C@@H](O)[C@H]%12O)[C@H]%11O)[C@@H](O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)[C@H]1OP([O-])([O-])=O C235H402N3O139P4R -10 Marvin 26.1 7 2026-09-22 +Saturated-2-Lysophosphatidates SMILE O[C@H](COC(=O)CCC[*])COP([O-])([O-])=O C7H12O7PR -2 Marvin 26.1 7 2026-09-22 +Saturated-Fatty-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C18H31N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Saturated-Fatty-Acyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Schisto-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Secondary-Alcohols SMILE OC(C[*])C[*] C3H6OR2 0 Marvin 26.1 7 2026-09-22 +Secondary-Amines SMILE [*]C[NH2+]C[*] C2H6NR2 1 Marvin 26.1 7 2026-09-22 +Secondary-Nitroalkanes SMILE [O-][N+](=O)C([*])[*] CHNO2R2 0 Marvin 26.1 7 2026-09-22 +Selenomonas-ruminantium-peptidoglycan SMILE C[C@@H](NC(=O)[C@H](CCC[C@H]([NH3+])C([O-])=O)NC(=O)CC[C@@H](N(CCCCC[NH3+])C(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)C2OCC(O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N(CCCCC[NH3+])[C@H](CCC(=O)N[C@@H](CCC[C@H]([NH3+])C([O-])=O)C(=O)N[C@H](C)C([O-])=O)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C84H137N16O40R -2 Marvin 26.1 7 2026-09-22 +Seminolipids SMILE OC[C@H]1O[C@@H](OC[C@@H](CO[*])OC([*])=O)[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H]1O C10H15O12R2S -1 Marvin 26.1 7 2026-09-22 +Semiplastoquinones SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=CC(=O)C(C)=C(C)[C-]1[O] C53H80O2 -1 Marvin 26.1 7 2026-09-22 +Semiplastoquinones InChI InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3/q-1/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+,48-37+ C53H80O2 -1 Marvin 26.1 7 2026-09-22 +Semiplastoquinones InChIKey MMYPJOSCGGGUHI-IQSNHBBHSA-N Marvin 26.1 7 2026-09-22 +Semiquinones SMILE [O]c1c([*])c([*])c(O)c([*])c1[*] C6HO2R4 0 Marvin 26.1 7 2026-09-22 +Serines SMILE [NH3+]C(CO)C([O-])=O C3H7NO3 0 Marvin 26.1 7 2026-09-22 +Serines InChI InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) C3H7NO3 0 Marvin 26.1 7 2026-09-22 +Serines InChIKey MTCFGRXMJLQNBG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Seryl-EntF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Seryl-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])CO C17H32N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Sesquisabinene SMILE CC(CCC=C(C)C)C12CC1C(=C)CC2 C15H24 0 Marvin 26.1 7 2026-09-22 +Sesquisabinene InChI InChI=1S/C15H24/c1-11(2)6-5-7-13(4)15-9-8-12(3)14(15)10-15/h6,13-14H,3,5,7-10H2,1-2,4H3 C15H24 0 Marvin 26.1 7 2026-09-22 +Sesquisabinene InChIKey DYUSFBWNOCHOFP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Sesterterpanyl-glycero-phospholipids SMILE CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[*])OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C53H107O6PR -1 Marvin 26.1 7 2026-09-22 +SfmA-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +SfmB-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +SfmC-peptidyl-carrier-protein SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +SgcC2-3-chloro-5-hydroxy-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1cc(O)c(O)c(Cl)c1 C23H35ClN4O11PR2S 1 Marvin 26.1 7 2026-09-22 +SgcC2-3-chloro-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)c(Cl)c1 C23H35ClN4O10PR2S 1 Marvin 26.1 7 2026-09-22 +SgcC2-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SgcC2-beta-tyrosine SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H]([NH3+])c1ccc(O)cc1 C23H36N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Short-Alpha-14-Glucans SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H]([*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1[*] C24H40O19R2 0 Marvin 26.1 7 2026-09-22 +Short-Chain-2-Enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C=CC[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-2-Me-Fatty-Acyl-CoA SMILE CC(CC[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-2-Methyl-2E-enoyl-CoA SMILE C\C(=C/C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-2-Methyl-3-oxoacyl-CoAs SMILE CC(C(=O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-2-Methyl-Fatty-Acids SMILE CC(CC[*])C([O-])=O C5H8O2R -1 Marvin 26.1 7 2026-09-22 +Short-Chain-234-Saturated-Fatty-Acids SMILE [O-]C(=O)CCC[*] C4H6O2R -1 Marvin 26.1 7 2026-09-22 +Short-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[*] C25H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +Short-Chain-3S-Hydroxy-2-Methyl-CoAs SMILE CC([C@@H](O)C[*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C26H40N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC[*] C20H35N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C22H32N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Chain-Alcohols SMILE OCCC[*] C3H7OR 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Aldehydes SMILE [*]CCCCC=O C5H9OR 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Alkanes SMILE C[*] CH3R 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Carboxylates SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Primary-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Short-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Short-Heparan-Fragments SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[*] C14H18NO18R2S2 -3 Marvin 26.1 7 2026-09-22 +Short-Mannan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@H](O)[C@H](O[C@H]4[C@H](O)[C@H](O)[C@H](O[*])O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +Short-OH-Long-FA-Esters SMILE [*]COC([*])=O C2H2O2R2 0 Marvin 26.1 7 2026-09-22 +Short-RNA-Fragments SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +Short-chain-fatty-acids SMILE OC([*])=O CHO2R 0 Marvin 26.1 7 2026-09-22 +Sial-23-Gal-13-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +Sial-23-Gal-13-Sial-16-GlcN-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[*])[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C36H56N3O27R -2 Marvin 26.1 7 2026-09-22 +Sialyl-23-neolactohexaosylceramides SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@]7(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O7)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C70H118N4O41R -1 Marvin 26.1 7 2026-09-22 +Sialyl-Tn-Antigen SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C([O-])=O)O[C@@H]1OC([*])[C@H]([NH2+][*])C([*])=O C22H34N3O15R3 0 Marvin 26.1 7 2026-09-22 +Sialyloligosaccharides SMILE CC(=O)N[C@@H]1[C@@H](O)CC(O[*])(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9R -1 Marvin 26.1 7 2026-09-22 +SibD-NRPS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Siderophore SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Single-Stranded-DNAs SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H21O19P4R5 -4 Marvin 26.1 7 2026-09-22 +SlyD-Ni SMILE *[NH2+][C@@H](CC1~C~[N](~[Ni]~[N]2~C~N~C(C[C@H]([NH2+]*)C(*)=O)~C~2)~C~N~1)C(*)=O C12H35N6NiO2R4 2 Marvin 26.1 7 2026-09-22 +Sorbose-phosphates SMILE OCC(O)C(O)C(O)C(=O)COP([O-])([O-])=O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Sorbose-phosphates InChI InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/p-2 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +Sorbose-phosphates InChIKey ZKLLSNQJRLJIGT-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +SoxY-S-S-Thiocysteine SMILE SSSC[C@H]([NH2+][*])C([*])=O C3H6NOR2S3 1 Marvin 26.1 7 2026-09-22 +SoxY-S-Thiocysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +SoxY-Systeine-Sulfinate SMILE [O-]S(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO3R2S2 0 Marvin 26.1 7 2026-09-22 +SoxY-Thiocysteine-S-Sulfate SMILE [O-]S(=O)(=O)SSSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S4 0 Marvin 26.1 7 2026-09-22 +SoxY-Thiocysteine-Sulfate SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S3 0 Marvin 26.1 7 2026-09-22 +SoxZY-Cysteine-Sulfate SMILE [O-]S(=O)(=O)SC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S2 0 Marvin 26.1 7 2026-09-22 +SoxZY-L-Cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Soyasapogenol-B-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Soyasapogenol-E-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 +Soyasapogenols SMILE CC1(C)CC2C3=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(CO)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H]([*])[C@@H]1[*] C30H48O2R2 0 Marvin 26.1 7 2026-09-22 +Spectinabilin-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Sphing-4-8-10-trienine-ceramides SMILE CCCCCCC\C=C\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H32NO3R 0 Marvin 26.1 7 2026-09-22 +Sphing-8-enine-ceramides SMILE CCCCCCCCCC=CCCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +Sphing-8E-enine-ceramides SMILE CCCCCCCCC\C=C\CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +Sphing-8Z-enine-ceramides SMILE CCCCCCCCC\C=C/CCCC[C@@H](O)[C@H](CO)NC([*])=O C19H36NO3R 0 Marvin 26.1 7 2026-09-22 +Sphinga-4-8-dienine-18-O-Ceramides SMILE CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)\C=C\CCC=CCCCCCCCCC C36H69NO3 0 Marvin 26.1 7 2026-09-22 +Sphinga-4-8-dienine-18-O-Ceramides InChI InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,29,31,34-35,38-39H,3-20,22,24-28,30,32-33H2,1-2H3,(H,37,40)/b23-21?,31-29+/t34-,35+/m0/s1 C36H69NO3 0 Marvin 26.1 7 2026-09-22 +Sphinga-4-8-dienine-18-O-Ceramides InChIKey WNPWDGNHTKGEDS-OXRDPWHPSA-N Marvin 26.1 7 2026-09-22 +Sphinga-4-8-dienine-Ceramides SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3R 0 Marvin 26.1 7 2026-09-22 +Sphinga-4E-8E-dienine-Ceramides SMILE CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3R 0 Marvin 26.1 7 2026-09-22 +Sphinga-4E-8Z-dienine-Ceramides SMILE CCCCCCCCC\C=C/CC\C=C\[C@@H](O)[C@H](CO)NC([*])=O C19H34NO3R 0 Marvin 26.1 7 2026-09-22 +Sphingadienine SMILE CCCCCCCCCC=CCC\C=C\[C@@H](O)[C@@H]([NH3+])CO C18H36NO2 1 Marvin 26.1 7 2026-09-22 +Sphingadienine InChI InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h10-11,14-15,17-18,20-21H,2-9,12-13,16,19H2,1H3/p+1/b11-10?,15-14+/t17-,18+/m0/s1 C18H36NO2 1 Marvin 26.1 7 2026-09-22 +Sphingadienine InChIKey RTQVJTLVVBJRJG-HWJAXULBSA-O Marvin 26.1 7 2026-09-22 +Sphingoid-1-phosphates SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[*] C3H8NO5PR -1 Marvin 26.1 7 2026-09-22 +Sphingoids SMILE [NH3+][C@@H](CO)[C@H](O)[*] C3H9NO2R 1 Marvin 26.1 7 2026-09-22 +Sphingomyelins SMILE C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC([*])=O)[C@H](O)[*] C9H19N2O6PR2 0 Marvin 26.1 7 2026-09-22 +Spirometo-Series-GSLs SMILE O[C@H]([*])[C@H](CO[*])NC([*])=O C4H6NO3R3 0 Marvin 26.1 7 2026-09-22 +Spliced-tRNA-precursor SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +SpnA-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SpnB-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SpnC-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SpnD-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SpnE-PKS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Stearoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Stearoyl-PKS2 SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Stearoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Stearoyl-lipid SMILE CCCCCCCCCCCCCCCCCC([*])=O C18H35OR 0 Marvin 26.1 7 2026-09-22 +Steroid-13-Dione SMILE CC12CCC3C(CCC4CC(=O)[CH-]C(=O)C34C)C1CCC2[*] C19H26O2R -1 Marvin 26.1 7 2026-09-22 +Steroid-Esters SMILE O=C1CCC2C(CCC3C4CCCCC4CCC23)O1 C17H26O2 0 Marvin 26.1 7 2026-09-22 +Steroid-Esters InChI InChI=1S/C17H26O2/c18-17-10-8-15-14-6-5-11-3-1-2-4-12(11)13(14)7-9-16(15)19-17/h11-16H,1-10H2 C17H26O2 0 Marvin 26.1 7 2026-09-22 +Steroid-Esters InChIKey NXUXJDQFMJUFOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Steroids SMILE CC12CCC3C(CCC4CCCCC34C)C1CCC2[*] C19H31R 0 Marvin 26.1 7 2026-09-22 +Sterol-27-Glucosides SMILE CC(C1CCC2C1CCC1C2CCC2CCCCC12)C1CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1 C32H50O8 0 Marvin 26.1 7 2026-09-22 +Sterol-27-Glucosides InChI InChI=1S/C32H50O8/c1-16-13-26(39-31(37)25(16)15-38-32-30(36)29(35)28(34)27(14-33)40-32)17(2)19-9-10-24-21(19)11-12-22-20-6-4-3-5-18(20)7-8-23(22)24/h17-24,26-30,32-36H,3-15H2,1-2H3/t17?,18?,19?,20?,21?,22?,23?,24?,26?,27-,28-,29+,30-,32-/m1/s1 C32H50O8 0 Marvin 26.1 7 2026-09-22 +Sterol-27-Glucosides InChIKey NOAUMPXPHDYVDR-CUOCVKFKSA-N Marvin 26.1 7 2026-09-22 +Sterol-3-beta-D-glucosides SMILE CC12CCC3C(CCC4CC(CCC34C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C1CCC2[*] C25H41O6R 0 Marvin 26.1 7 2026-09-22 +Sterols SMILE CC12CCC3C(CCC4CC(O)CCC34C)C1CCC2[*] C19H31OR 0 Marvin 26.1 7 2026-09-22 +Steryl-Esters SMILE CC12CCC3C(CCC4CC(CCC34C)OC([*])=O)C1CCC2[*] C20H30O2R2 0 Marvin 26.1 7 2026-09-22 +Straight-Chain-234-Sat-FA SMILE [O-]C(=O)CCC[*] C4H6O2R -1 Marvin 26.1 7 2026-09-22 +Straight-Chain-234-Sat-FA-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[*] C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Straight-Chain-234-Sat-FALD SMILE [*]CCC=O C3H5OR 0 Marvin 26.1 7 2026-09-22 +Streptovaricin-Undecaketide-PKS SMILE C[C@@H](\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C49H73N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +Styryl-Pyrone-1-3Ketide SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CC(=O)\C=C\c1ccccc1 C27H36N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Suberoyl-ACP-methyl-esters SMILE COC(=O)CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Succinyl-acp-methyl-ester SMILE COC(=O)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C19H32N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +Succinyl-acps SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC([O-])=O C18H29N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +Sugar-1-Phosphate SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +Sugar-alcohols SMILE OCC(O)[*] C2H5O2R 0 Marvin 26.1 7 2026-09-22 +SulM-NRPS-L-2-3-DAP-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +SulM-NRPS-L-Ala-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Sulfamates SMILE [O-]S(=O)(=O)NC[*] CH3NO3RS -1 Marvin 26.1 7 2026-09-22 +Sulfatase-L-Serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Sulfatase-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Sulfhydryl-Groups SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Sulfhydryls SMILE SC([*])[*] CH2R2S 0 Marvin 26.1 7 2026-09-22 +Sulfines SMILE O\[S+]=C\[*] CH2ORS 1 Marvin 26.1 7 2026-09-22 +Sulfo-Aldehydes SMILE O\C(=C/C=C/C(=O)S([O-])(=O)=O)C([O-])=O C6H4O7S -2 Marvin 26.1 7 2026-09-22 +Sulfo-Aldehydes InChI InChI=1S/C6H6O7S/c7-4(6(9)10)2-1-3-5(8)14(11,12)13/h1-3,7H,(H,9,10)(H,11,12,13)/p-2/b3-1+,4-2- C6H4O7S -2 Marvin 26.1 7 2026-09-22 +Sulfo-Aldehydes InChIKey XURSKQIDYVYXMT-TZFCGSKZSA-L Marvin 26.1 7 2026-09-22 +Sulfonamides SMILE NS([*])(=O)=O H2NO2RS 0 Marvin 26.1 7 2026-09-22 +Sulfones SMILE [*]S([*])(=O)=O O2R2S 0 Marvin 26.1 7 2026-09-22 +Sulfur-Acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Sulfur-Carrier-Proteins-ThiI SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Sulfur-Carriers-Gly-Gly SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +Sulfurated-Sulfur-Acceptors SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Sulfurylated-ThiI SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Syringaresinol SMILE COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1 C22H26O8 0 Marvin 26.1 7 2026-09-22 +Syringaresinol InChI InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3 C22H26O8 0 Marvin 26.1 7 2026-09-22 +Syringaresinol InChIKey KOWMJRJXZMEZLD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +T-2-NONENAL-CMPD SMILE CCCCCC\C=C\C=O C9H16O 0 Marvin 26.1 7 2026-09-22 +T-2-NONENAL-CMPD InChI InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h7-9H,2-6H2,1H3/b8-7+ C9H16O 0 Marvin 26.1 7 2026-09-22 +T-2-NONENAL-CMPD InChIKey BSAIUMLZVGUGKX-BQYQJAHWSA-N Marvin 26.1 7 2026-09-22 +T2-C4-DECADIENYL-COA SMILE CCCCC\C=C/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +T2-C4-DECADIENYL-COA InChI InChI=1S/C31H50N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h8-11,18-20,24-26,30,41-42H,4-7,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b9-8-,11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H45N7O17P3S -5 Marvin 26.1 7 2026-09-22 +T2-C4-DECADIENYL-COA InChIKey FASAKYLWSRDQOH-IMVFQKDNSA-I Marvin 26.1 7 2026-09-22 +T2-DECENOYL-COA SMILE CCCCCCC\C=C\C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +T2-DECENOYL-COA InChI InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/p-5/b11-10+/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O17P3S -5 Marvin 26.1 7 2026-09-22 +T2-DECENOYL-COA InChIKey MGNBGCRQQFMNBM-YJHHLLFWSA-I Marvin 26.1 7 2026-09-22 +TABERSONINE SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4ccccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +TABERSONINE InChI InChI=1S/C21H24N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-9,19,22H,3,10-13H2,1-2H3/p+1/t19-,20-,21-/m0/s1 C21H25N2O2 1 Marvin 26.1 7 2026-09-22 +TABERSONINE InChIKey FNGGIPWAZSFKCN-ACRUOGEOSA-O Marvin 26.1 7 2026-09-22 +TAG-18-2-32-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-32-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-32-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-34-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-34-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-34-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-34-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-34-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-36-6s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-38-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-38-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-38-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-38-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-38-5s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-40-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-40-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-40-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-40-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-2-40-4s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-32-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-32-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-32-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-34-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-34-1 SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-34-2s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-34-3s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-36-0s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-36-1s SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +TAG-18-3-36-3s SMILE 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Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE SMILE CC(=O)O[C@H]1CC[C@@]2(C)CCC3=C(C)CC[C@@H](C[C@@H]2C1=C)C3(C)C C22H34O2 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChI InChI=1S/C22H34O2/c1-14-7-8-17-13-19-15(2)20(24-16(3)23)10-12-22(19,6)11-9-18(14)21(17,4)5/h17,19-20H,2,7-13H2,1,3-6H3/t17-,19+,20-,22+/m0/s1 C22H34O2 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5-ALPHA-YL-ACETATE InChIKey APIZAZFFQBVSJA-ZJDLJICXSA-N Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A-OL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](CC1)C2(C)C C20H32O 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A-OL InChI InChI=1S/C20H32O/c1-13-6-7-15-12-17-14(2)18(21)9-11-20(17,5)10-8-16(13)19(15,3)4/h15,17-18,21H,2,6-12H2,1,3-5H3/t15-,17+,18-,20+/m0/s1 C20H32O 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A-OL InChIKey QHDGSWAXTYWVOP-ZNWBIBPKSA-N Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A13A-DIOL SMILE CC1=C2CC[C@]3(C)CC[C@H](O)C(=C)[C@H]3C[C@H](C[C@@H]1O)C2(C)C C20H32O2 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A13A-DIOL InChI InChI=1S/C20H32O2/c1-12-15-6-8-20(5)9-7-17(21)13(2)16(20)10-14(11-18(12)22)19(15,3)4/h14,16-18,21-22H,2,6-11H2,1,3-5H3/t14-,16-,17+,18+,20-/m1/s1 C20H32O2 0 Marvin 26.1 7 2026-09-22 +TAXA-42011-DIEN-5A13A-DIOL InChIKey VTDWDDILICLAEK-RDGCENLJSA-N Marvin 26.1 7 2026-09-22 +TAXUYUNNANIN-C SMILE CC(=O)O[C@H]1CC(C)=C2[C@H](C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]1C2(C)C)OC(C)=O C28H40O8 0 Marvin 26.1 7 2026-09-22 +TAXUYUNNANIN-C InChI InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1 C28H40O8 0 Marvin 26.1 7 2026-09-22 +TAXUYUNNANIN-C InChIKey KFFHSFCOKCGBBW-VCPDXWRASA-N Marvin 26.1 7 2026-09-22 +TDP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +TDP InChI InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/p-4/t6-,7+,8+/m0/s1 C10H12N2O11P2 -4 Marvin 26.1 7 2026-09-22 +TDP InChIKey UJLXYODCHAELLY-XLPZGREQSA-J Marvin 26.1 7 2026-09-22 +TDP-D-FUCOSAMINE SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1[NH3+] C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +TDP-D-FUCOSAMINE InChI InChI=1S/C16H27N3O14P2/c1-6-4-19(16(24)18-14(6)23)10-3-8(20)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(17)7(2)30-15/h4,7-13,15,20-22H,3,5,17H2,1-2H3,(H,25,26)(H,27,28)(H,18,23,24)/p-2/t7-,8+,9-,10-,11+,12+,13-,15-/m1/s1 C16H25N3O14P2 -2 Marvin 26.1 7 2026-09-22 +TDP-D-FUCOSAMINE InChIKey UIVJXHWSIFBBCY-FQLHZTMTSA-L Marvin 26.1 7 2026-09-22 +TDP-FUC4NAC SMILE C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1N=C(C)[O-] C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +TDP-FUC4NAC InChI InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-4/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1 C18H25N3O15P2 -4 Marvin 26.1 7 2026-09-22 +TDP-FUC4NAC InChIKey YHXQWYBLXUELDA-HYPDDMKDSA-J Marvin 26.1 7 2026-09-22 +TEREPHTHALATE SMILE [O-]C(=O)c1ccc(cc1)C([O-])=O C8H4O4 -2 Marvin 26.1 7 2026-09-22 +TEREPHTHALATE InChI InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 C8H4O4 -2 Marvin 26.1 7 2026-09-22 +TEREPHTHALATE InChIKey KKEYFWRCBNTPAC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +TESTOLATE SMILE C[C@]1(O)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@]23C)[C@@H]1CCC([O-])=O C19H27O4 -1 Marvin 26.1 7 2026-09-22 +TESTOLATE InChI InChI=1S/C19H28O4/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2,23)16(14)5-6-17(21)22/h11,14-16,23H,3-10H2,1-2H3,(H,21,22)/p-1/t14-,15+,16+,18+,19+/m1/s1 C19H27O4 -1 Marvin 26.1 7 2026-09-22 +TESTOLATE InChIKey KMUJXIPRPXRPTP-DZBHQSCQSA-M Marvin 26.1 7 2026-09-22 +TESTOLOLACTONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC(=O)O2 C19H26O3 0 Marvin 26.1 7 2026-09-22 +TESTOLOLACTONE InChI InChI=1S/C19H26O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h11,14-16H,3-10H2,1-2H3/t14-,15+,16+,18+,19+/m1/s1 C19H26O3 0 Marvin 26.1 7 2026-09-22 +TESTOLOLACTONE InChIKey CNIXJDVUMXTEKX-DZBHQSCQSA-N Marvin 26.1 7 2026-09-22 +TESTOSTERONE SMILE C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O C19H28O2 0 Marvin 26.1 7 2026-09-22 +TESTOSTERONE InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 C19H28O2 0 Marvin 26.1 7 2026-09-22 +TESTOSTERONE InChIKey MUMGGOZAMZWBJJ-DYKIIFRCSA-N Marvin 26.1 7 2026-09-22 +TETCYCLACIS SMILE Clc1ccc(cc1)N1N=NC2C3CC(C4N=NC34)C12 C13H12ClN5 0 Marvin 26.1 7 2026-09-22 +TETCYCLACIS InChI InChI=1S/C13H12ClN5/c14-6-1-3-7(4-2-6)19-13-9-5-8(12(13)17-18-19)10-11(9)16-15-10/h1-4,8-13H,5H2 C13H12ClN5 0 Marvin 26.1 7 2026-09-22 +TETCYCLACIS InChIKey DPOWHSMECVNHAT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRA-H-BIOPTERIN SMILE CC(O)C(O)[C@H]1CNC2=C(N1)C(O)=NC(=[NH2+])N2 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +TETRA-H-BIOPTERIN InChI InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/p+1/t3?,4-,6?/m1/s1 C9H16N5O3 1 Marvin 26.1 7 2026-09-22 +TETRA-H-BIOPTERIN InChIKey FNKQXYHWGSIFBK-NHTYNGABSA-O Marvin 26.1 7 2026-09-22 +TETRACHLOROETHENE SMILE ClC(Cl)=C(Cl)Cl C2Cl4 0 Marvin 26.1 7 2026-09-22 +TETRACHLOROETHENE InChI InChI=1S/C2Cl4/c3-1(4)2(5)6 C2Cl4 0 Marvin 26.1 7 2026-09-22 +TETRACHLOROETHENE InChIKey CYTYCFOTNPOANT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRACHLOROHYDROQUINONE SMILE Oc1c(Cl)c(Cl)c([O-])c(Cl)c1Cl C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +TETRACHLOROHYDROQUINONE InChI InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H/p-1 C6HCl4O2 -1 Marvin 26.1 7 2026-09-22 +TETRACHLOROHYDROQUINONE InChIKey STOSPPMGXZPHKP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +TETRACOSANOATE SMILE CCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C24H47O2 -1 Marvin 26.1 7 2026-09-22 +TETRACOSANOATE InChI InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)/p-1 C24H47O2 -1 Marvin 26.1 7 2026-09-22 +TETRACOSANOATE InChIKey QZZGJDVWLFXDLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +TETRADECANOYL-COA SMILE CCCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +TETRADECANOYL-COA InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/p-5/t24-,28-,29-,30+,34-/m1/s1 C35H57N7O17P3S -5 Marvin 26.1 7 2026-09-22 +TETRADECANOYL-COA InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-I Marvin 26.1 7 2026-09-22 +TETRADEHYDROACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C=C\C[*] C27H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +TETRAHYD-CPD SMILE Oc1cc(O)c2c(O)cc(O)cc2c1 C10H8O4 0 Marvin 26.1 7 2026-09-22 +TETRAHYD-CPD InChI InChI=1S/C10H8O4/c11-6-1-5-2-7(12)4-9(14)10(5)8(13)3-6/h1-4,11-14H C10H8O4 0 Marvin 26.1 7 2026-09-22 +TETRAHYD-CPD InChIKey BCMKHWMDTMUUSI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRAHYDROPALMATINE SMILE COc1cc2CCN3Cc4c(C[C@H]3c2cc1OC)ccc(OC)c4OC C21H25NO4 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROPALMATINE InChI InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 C21H25NO4 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROPALMATINE InChIKey AEQDJSLRWYMAQI-KRWDZBQOSA-N Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE SMILE C1CCSC1 C4H8S 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE InChI InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 C4H8S 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE InChIKey RAOIDOHSFRTOEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE-1-OXIDE SMILE O=S1CCCC1 C4H8OS 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE-1-OXIDE InChI InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 C4H8OS 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROTHIOPHENE-1-OXIDE InChIKey ISXOBTBCNRIIQO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRAHYDROXYPTERIDINE SMILE Oc1nc(O)c2NC(=O)C([O-])=[NH+]c2n1 C6H4N4O4 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROXYPTERIDINE InChI InChI=1S/C6H4N4O4/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14) C6H4N4O4 0 Marvin 26.1 7 2026-09-22 +TETRAHYDROXYPTERIDINE InChIKey MVKRISPIRVEPFM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TETRAKETIDE-PYRONE SMILE OC1=CC(=O)OC(CC([*])=O)=C1 C7H5O4R 0 Marvin 26.1 7 2026-09-22 +TETRANITROMETHANE SMILE [O-][N+](=O)C([N+]([O-])=O)([N+]([O-])=O)[N+]([O-])=O CN4O8 0 Marvin 26.1 7 2026-09-22 +TETRANITROMETHANE InChI InChI=1S/CN4O8/c6-2(7)1(3(8)9,4(10)11)5(12)13 CN4O8 0 Marvin 26.1 7 2026-09-22 +TETRANITROMETHANE InChIKey NYTOUQBROMCLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THEANINE SMILE CCN=C(O)CCC([NH3+])C([O-])=O C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +THEANINE InChI InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12) C7H14N2O3 0 Marvin 26.1 7 2026-09-22 +THEANINE InChIKey DATAGRPVKZEWHA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THF SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 +THF InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 +THF InChIKey KLSCPTSNGFIJPZ-RYUDHWBXSA-M Marvin 26.1 7 2026-09-22 +THF-GLU-N SMILE NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC([*])=O)C([O-])=O)CN2)C(=O)N1 C19H21N7O5R -1 Marvin 26.1 7 2026-09-22 +THI5-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +THI5-L-histidine SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +THI5-Lys-PLP SMILE Cc1ncc(COP([O-])([O-])=O)c(\C=N\CCCC[C@H]([NH2+][*])C([*])=O)c1O C14H19N3O6PR2 -1 Marvin 26.1 7 2026-09-22 +THIABENDAZOLE SMILE c1nc(cs1)-c1nc2ccccc2[nH]1 C10H7N3S 0 Marvin 26.1 7 2026-09-22 +THIABENDAZOLE InChI InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13) C10H7N3S 0 Marvin 26.1 7 2026-09-22 +THIABENDAZOLE InChIKey WJCNZQLZVWNLKY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIALYSINE SMILE [NH3+]CCSC[C@H]([NH3+])C([O-])=O C5H13N2O2S 1 Marvin 26.1 7 2026-09-22 +THIALYSINE InChI InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1 C5H13N2O2S 1 Marvin 26.1 7 2026-09-22 +THIALYSINE InChIKey GHSJKUNUIHUPDF-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 +THIAMINE SMILE Cc1c(CCO)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H18N4OS 2 Marvin 26.1 7 2026-09-22 +THIAMINE InChI InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H18N4OS 2 Marvin 26.1 7 2026-09-22 +THIAMINE InChIKey JZRWCGZRTZMZEH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +THIAMINE-ALDEHYDE SMILE Cc1c(CC=O)sc[n+]1CC1=CN=C(C)NC1=[NH2+] C12H16N4OS 2 Marvin 26.1 7 2026-09-22 +THIAMINE-ALDEHYDE InChI InChI=1S/C12H15N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)/q+1/p+1 C12H16N4OS 2 Marvin 26.1 7 2026-09-22 +THIAMINE-ALDEHYDE InChIKey YLTKXCQXTWMOIT-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +THIAMINE-P SMILE Cc1c(CCOP([O-])([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H16N4O4PS -1 Marvin 26.1 7 2026-09-22 +THIAMINE-P InChI InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p-1 C12H16N4O4PS -1 Marvin 26.1 7 2026-09-22 +THIAMINE-P InChIKey HZSAJDVWZRBGIF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +THIAMINE-PYROPHOSPHATE SMILE Cc1c(CCOP([O-])(=O)OP(O)([O-])=O)sc[n+]1CC1=CN=C(C)[N-]C1=[NH2+] C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-22 +THIAMINE-PYROPHOSPHATE InChI InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p-1 C12H17N4O7P2S -1 Marvin 26.1 7 2026-09-22 +THIAMINE-PYROPHOSPHATE InChIKey AYEKOFBPNLCAJY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +THIAZOL-YL-INDOLE SMILE c1csc(n1)-c1c[nH]c2ccccc12 C11H8N2S 0 Marvin 26.1 7 2026-09-22 +THIAZOL-YL-INDOLE InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H C11H8N2S 0 Marvin 26.1 7 2026-09-22 +THIAZOL-YL-INDOLE InChIKey IYODIJVWGPRBGQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIDIAZURON SMILE [O-]C(Nc1cnns1)=[NH+]c1ccccc1 C9H8N4OS 0 Marvin 26.1 7 2026-09-22 +THIDIAZURON InChI InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) C9H8N4OS 0 Marvin 26.1 7 2026-09-22 +THIDIAZURON InChIKey HFCYZXMHUIHAQI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIOCITRULLINE SMILE [NH3+]C(CCCNC([S-])=[NH2+])C([O-])=O C6H13N3O2S 0 Marvin 26.1 7 2026-09-22 +THIOCITRULLINE InChI InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) C6H13N3O2S 0 Marvin 26.1 7 2026-09-22 +THIOCITRULLINE InChIKey BKGWACHYAMTLAF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIOCYSTEINE SMILE [NH3+][C@@H](CSS)C([O-])=O C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +THIOCYSTEINE InChI InChI=1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 C3H7NO2S2 0 Marvin 26.1 7 2026-09-22 +THIOCYSTEINE InChIKey XBKONSCREBSMCS-REOHCLBHSA-N Marvin 26.1 7 2026-09-22 +THIOFORMAMIDE SMILE SC=N CH3NS 0 Marvin 26.1 7 2026-09-22 +THIOFORMAMIDE InChI InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3) CH3NS 0 Marvin 26.1 7 2026-09-22 +THIOFORMAMIDE InChIKey CYEBJEDOHLIWNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIOGLYCOLATE SMILE [O-]C(=O)CS C2H3O2S -1 Marvin 26.1 7 2026-09-22 +THIOGLYCOLATE InChI InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)/p-1 C2H3O2S -1 Marvin 26.1 7 2026-09-22 +THIOGLYCOLATE InChIKey CWERGRDVMFNCDR-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +THIOHYDROXIMATE-O-SULFATES SMILE [O-]S(=O)(=O)O\N=C(/[S-])[*] CNO4RS2 -2 Marvin 26.1 7 2026-09-22 +THIOMORPHOLINE-3-CARBOXYLATE SMILE [O-]C(=O)C1CSCC[NH2+]1 C5H9NO2S 0 Marvin 26.1 7 2026-09-22 +THIOMORPHOLINE-3-CARBOXYLATE InChI InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8) C5H9NO2S 0 Marvin 26.1 7 2026-09-22 +THIOMORPHOLINE-3-CARBOXYLATE InChIKey JOKIQGQOKXGHDV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +THIOPHENE-2-CARBONYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cccs1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +THIOPHENE-2-CARBONYL-COA InChI InChI=1S/C26H38N7O17P3S2/c1-26(2,20(36)23(37)29-6-5-16(34)28-7-9-55-25(38)15-4-3-8-54-15)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(35)24(48-14)33-13-32-17-21(27)30-12-31-22(17)33/h3-4,8,12-14,18-20,24,35-36H,5-7,9-11H2,1-2H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/p-5/t14-,18-,19-,20+,24-/m1/s1 C26H33N7O17P3S2 -5 Marvin 26.1 7 2026-09-22 +THIOPHENE-2-CARBONYL-COA InChIKey APTYNAZODMUFPO-CITAKDKDSA-I Marvin 26.1 7 2026-09-22 +THMPT SMILE C[C@@H](Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)[C@@H]1NC2=C([NH2+][C@H]1C)[N-]C(=[NH2+])N=C2[O-] C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +THMPT InChI InChI=1S/C30H45N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,34,37-38,41-43H,7-11H2,1-2H3,(H7,31,33,35,36,39,40,44,45,46,47,48)/p-3/t12-,13+,16+,17-,18+,19-,21+,23+,24-,25-,29+/m1/s1 C30H42N6O16P -3 Marvin 26.1 7 2026-09-22 +THMPT InChIKey AOWXMCLYFLKOEG-LHIIQLEZSA-K Marvin 26.1 7 2026-09-22 +THR SMILE C[C@@H](O)[C@H]([NH3+])C([O-])=O C4H9NO3 0 Marvin 26.1 7 2026-09-22 +THR InChI InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 C4H9NO3 0 Marvin 26.1 7 2026-09-22 +THR InChIKey AYFVYJQAPQTCCC-GBXIJSLDSA-N Marvin 26.1 7 2026-09-22 +THR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +THREO-3-HYDROXY-L-ASPARTATE SMILE [NH3+][C@@H]([C@H](O)C([O-])=O)C([O-])=O C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +THREO-3-HYDROXY-L-ASPARTATE InChI InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/p-1/t1-,2-/m0/s1 C4H6NO5 -1 Marvin 26.1 7 2026-09-22 +THREO-3-HYDROXY-L-ASPARTATE InChIKey YYLQUHNPNCGKJQ-LWMBPPNESA-M Marvin 26.1 7 2026-09-22 +THREO-DS-ISO-CITRATE SMILE O[C@H]([C@H](CC([O-])=O)C([O-])=O)C([O-])=O C6H5O7 -3 Marvin 26.1 7 2026-09-22 +THREO-DS-ISO-CITRATE InChI InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-3/t2-,4+/m0/s1 C6H5O7 -3 Marvin 26.1 7 2026-09-22 +THREO-DS-ISO-CITRATE InChIKey ODBLHEXUDAPZAU-ZAFYKAAXSA-K Marvin 26.1 7 2026-09-22 +THREOSE SMILE OC[C@@H](O)[C@H](O)C=O C4H8O4 0 Marvin 26.1 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2026-09-22 +TMP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +TMP InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-3/t6-,7+,8+/m0/s1 C10H12N2O8P -3 Marvin 26.1 7 2026-09-22 +TMP InChIKey GYOZYWVXFNDGLU-XLPZGREQSA-K Marvin 26.1 7 2026-09-22 +TOLUENE SMILE Cc1ccccc1 C7H8 0 Marvin 26.1 7 2026-09-22 +TOLUENE InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 C7H8 0 Marvin 26.1 7 2026-09-22 +TOLUENE InChIKey YXFVVABEGXRONW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TOLUENECISDHDIOL SMILE CC1=CC=C[C@H](O)[C@@H]1O C7H10O2 0 Marvin 26.1 7 2026-09-22 +TOLUENECISDHDIOL InChI InChI=1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h2-4,6-9H,1H3/t6-,7+/m0/s1 C7H10O2 0 Marvin 26.1 7 2026-09-22 +TOLUENECISDHDIOL InChIKey FTZZKLFGNQOODA-NKWVEPMBSA-N Marvin 26.1 7 2026-09-22 +TOPAQUINONE SMILE [O-]C1=CC(=O)C(C[C@H]([NH2+][*])C([*])=O)=CC1=O C9H7NO4R2 0 Marvin 26.1 7 2026-09-22 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C\C(CC([O-])=O)=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +TRANS-3-METHYL-GLUTACONYL-COA InChI InChI=1S/C27H42N7O19P3S/c1-14(8-17(36)37)9-18(38)57-7-6-29-16(35)4-5-30-25(41)22(40)27(2,3)11-50-56(47,48)53-55(45,46)49-10-15-21(52-54(42,43)44)20(39)26(51-15)34-13-33-19-23(28)31-12-32-24(19)34/h9,12-13,15,20-22,26,39-40H,4-8,10-11H2,1-3H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/p-6/b14-9+/t15-,20-,21-,22+,26-/m1/s1 C27H36N7O19P3S -6 Marvin 26.1 7 2026-09-22 +TRANS-3-METHYL-GLUTACONYL-COA InChIKey GXKSHRDAHFLWPN-RKYLSHMCSA-H Marvin 26.1 7 2026-09-22 +TRANS-CINNAMOYL-BETA-D-GLUCOSE SMILE OC[C@H]1O[C@@H](OC(=O)\C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C15H18O7 0 Marvin 26.1 7 2026-09-22 +TRANS-CINNAMOYL-BETA-D-GLUCOSE InChI InChI=1S/C15H18O7/c16-8-10-12(18)13(19)14(20)15(21-10)22-11(17)7-6-9-4-2-1-3-5-9/h1-7,10,12-16,18-20H,8H2/b7-6+/t10-,12-,13+,14-,15+/m1/s1 C15H18O7 0 Marvin 26.1 7 2026-09-22 +TRANS-CINNAMOYL-BETA-D-GLUCOSE InChIKey CJGRGYBLAHPYOM-HOLMNUNMSA-N Marvin 26.1 7 2026-09-22 +TRANS-CYCLOHEXANE-12-DIOL SMILE OC1CCCCC1O C6H12O2 0 Marvin 26.1 7 2026-09-22 +TRANS-CYCLOHEXANE-12-DIOL InChI InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2 C6H12O2 0 Marvin 26.1 7 2026-09-22 +TRANS-CYCLOHEXANE-12-DIOL InChIKey PFURGBBHAOXLIO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRANS-D2-ENOYL-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C18H29N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +TRANS-D2-ENOYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +TRANS-DELTA3-CIS-DELTA5-DODECENOYL-ACP SMILE CCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +TRANS-POLYISOPRENYL-PP SMILE C\C(C[*])=C/COP([O-])(=O)OP(O)([O-])=O C5H9O7P2R -2 Marvin 26.1 7 2026-09-22 +TREHALOSE SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 +TREHALOSE InChI InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +TREHALOSE InChIKey HDTRYLNUVZCQOY-LIZSDCNHSA-N Marvin 26.1 7 2026-09-22 +TREHALOSE-6P SMILE OC[C@H]1O[C@H](O[C@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H21O14P -2 Marvin 26.1 7 2026-09-22 +TREHALOSE-6P InChI InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/p-2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H21O14P -2 Marvin 26.1 7 2026-09-22 +TREHALOSE-6P InChIKey LABSPYBHMPDTEL-LIZSDCNHSA-L Marvin 26.1 7 2026-09-22 +TRI-N-ACETYL-BETA-D-GLUCOSAMINYL SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C50H83N4O36R 0 Marvin 26.1 7 2026-09-22 +TRIACETATE SMILE C\C(O)=C\C(\O)=C/C([O-])=O C6H7O4 -1 Marvin 26.1 7 2026-09-22 +TRIACETATE InChI InChI=1S/C6H8O4/c1-4(7)2-5(8)3-6(9)10/h2-3,7-8H,1H3,(H,9,10)/p-1/b4-2-,5-3+ C6H7O4 -1 Marvin 26.1 7 2026-09-22 +TRIACETATE InChIKey MTLYRGWHJZKDFQ-VOERYJCWSA-M Marvin 26.1 7 2026-09-22 +TRICHLOROANISOLE SMILE COc1c(Cl)cc(Cl)cc1Cl C7H5Cl3O 0 Marvin 26.1 7 2026-09-22 +TRICHLOROANISOLE InChI InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3 C7H5Cl3O 0 Marvin 26.1 7 2026-09-22 +TRICHLOROANISOLE InChIKey WCVOGSZTONGSQY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRICHLOROETHENE SMILE ClC=C(Cl)Cl C2HCl3 0 Marvin 26.1 7 2026-09-22 +TRICHLOROETHENE InChI InChI=1S/C2HCl3/c3-1-2(4)5/h1H C2HCl3 0 Marvin 26.1 7 2026-09-22 +TRICHLOROETHENE InChIKey XSTXAVWGXDQKEL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRICHLOROFLUOROETHENE SMILE FC(Cl)=C(Cl)Cl C2Cl3F 0 Marvin 26.1 7 2026-09-22 +TRICHLOROFLUOROETHENE InChI InChI=1S/C2Cl3F/c3-1(4)2(5)6 C2Cl3F 0 Marvin 26.1 7 2026-09-22 +TRICHLOROFLUOROETHENE InChIKey LFMIQNJMJJKICW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRICHLOROPHENOL SMILE [O-]c1c(Cl)cc(Cl)cc1Cl C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +TRICHLOROPHENOL InChI InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H/p-1 C6H2Cl3O -1 Marvin 26.1 7 2026-09-22 +TRICHLOROPHENOL InChIKey LINPIYWFGCPVIE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +TRICHODIENE-CPD SMILE CC1=CC[C@](C)(CC1)[C@@]1(C)CCCC1=C C15H24 0 Marvin 26.1 7 2026-09-22 +TRICHODIENE-CPD InChI InChI=1S/C15H24/c1-12-7-10-14(3,11-8-12)15(4)9-5-6-13(15)2/h7H,2,5-6,8-11H2,1,3-4H3/t14-,15+/m1/s1 C15H24 0 Marvin 26.1 7 2026-09-22 +TRICHODIENE-CPD InChIKey YFLSTROSSKYYNK-CABCVRRESA-N Marvin 26.1 7 2026-09-22 +TRIETHYLAMINE SMILE CC[NH+](CC)CC C6H16N 1 Marvin 26.1 7 2026-09-22 +TRIETHYLAMINE InChI InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3/p+1 C6H16N 1 Marvin 26.1 7 2026-09-22 +TRIETHYLAMINE InChIKey ZMANZCXQSJIPKH-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +TRIFLUOROMETHIONINE SMILE [NH3+][C@@H](CCSC(F)(F)F)C([O-])=O C5H8F3NO2S 0 Marvin 26.1 7 2026-09-22 +TRIFLUOROMETHIONINE InChI InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1 C5H8F3NO2S 0 Marvin 26.1 7 2026-09-22 +TRIFLUOROMETHIONINE InChIKey YLJLTSVBCXYTQK-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 +TRIKETIDE-PYRONE SMILE OC1=CC(=O)OC(CC[*])=C1 C7H7O3R 0 Marvin 26.1 7 2026-09-22 +TRIMENTHLAMINE-N-O SMILE C[N+](C)(C)[O-] C3H9NO 0 Marvin 26.1 7 2026-09-22 +TRIMENTHLAMINE-N-O InChI InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 C3H9NO 0 Marvin 26.1 7 2026-09-22 +TRIMENTHLAMINE-N-O InChIKey UYPYRKYUKCHHIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE SMILE C[NH+](C)C C3H10N 1 Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE InChI InChI=1S/C3H9N/c1-4(2)3/h1-3H3/p+1 C3H10N 1 Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE InChIKey GETQZCLCWQTVFV-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE-N-O SMILE C[N+](C)(C)[O-] C3H9NO 0 Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE-N-O InChI InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 C3H9NO 0 Marvin 26.1 7 2026-09-22 +TRIMETHYLAMINE-N-O InChIKey UYPYRKYUKCHHIB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRIMETHYLSULFONIUM SMILE C[S+](C)C C3H9S 1 Marvin 26.1 7 2026-09-22 +TRIMETHYLSULFONIUM InChI InChI=1S/C3H9S/c1-4(2)3/h1-3H3/q+1 C3H9S 1 Marvin 26.1 7 2026-09-22 +TRIMETHYLSULFONIUM InChIKey NRZWQKGABZFFKE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRINAPHTAL-CPD SMILE Oc1ccc2c(O)cc(O)cc2c1 C10H8O3 0 Marvin 26.1 7 2026-09-22 +TRINAPHTAL-CPD InChI InChI=1S/C10H8O3/c11-7-1-2-9-6(3-7)4-8(12)5-10(9)13/h1-5,11-13H C10H8O3 0 Marvin 26.1 7 2026-09-22 +TRINAPHTAL-CPD InChIKey YZEMVBNZFGKQIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRIPEPTIDES SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C6H8N3O4R3 0 Marvin 26.1 7 2026-09-22 +TRIS SMILE [NH3+]C(CO)(CO)CO C4H12NO3 1 Marvin 26.1 7 2026-09-22 +TRIS InChI InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1 C4H12NO3 1 Marvin 26.1 7 2026-09-22 +TRIS InChIKey LENZDBCJOHFCAS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +TRIS-HYDROCHLORIDE SMILE [Cl-].[NH3+]C(CO)(CO)CO C4H12ClNO3 0 Marvin 26.1 7 2026-09-22 +TRIS-HYDROCHLORIDE InChI InChI=1S/C4H11NO3.ClH/c5-4(1-6,2-7)3-8;/h6-8H,1-3,5H2;1H C4H12ClNO3 0 Marvin 26.1 7 2026-09-22 +TRIS-HYDROCHLORIDE InChIKey QKNYBSVHEMOAJP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TRNAS-WITH-N3-METHYLCYTOSINE SMILE C[N+]1=C(N)C=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C10H14N3O11P2R2 -1 Marvin 26.1 7 2026-09-22 +TROPATE SMILE OCC(C([O-])=O)c1ccccc1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +TROPATE InChI InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/p-1 C9H9O3 -1 Marvin 26.1 7 2026-09-22 +TROPATE InChIKey JACRWUWPXAESPB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +TROPINE SMILE C[NH+]1[C@H]2CC[C@@H]1C[C@H](O)C2 C8H16NO 1 Marvin 26.1 7 2026-09-22 +TROPINE InChI InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/p+1/t6-,7+,8+ C8H16NO 1 Marvin 26.1 7 2026-09-22 +TROPINE InChIKey CYHOMWAPJJPNMW-JIGDXULJSA-O Marvin 26.1 7 2026-09-22 +TROPINONE SMILE C[NH+]1[C@H]2CC[C@@H]1CC(=O)C2 C8H14NO 1 Marvin 26.1 7 2026-09-22 +TROPINONE InChI InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3/p+1/t6-,7+ C8H14NO 1 Marvin 26.1 7 2026-09-22 +TROPINONE InChIKey QQXLDOJGLXJCSE-KNVOCYPGSA-O Marvin 26.1 7 2026-09-22 +TRP SMILE [NH3+][C@@H](Cc1c[nH]c2ccccc12)C([O-])=O C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +TRP InChI InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 C11H12N2O2 0 Marvin 26.1 7 2026-09-22 +TRP InChIKey QIVBCDIJIAJPQS-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 +TRP-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=NCCCC[NH2+]CCCN=C([O-])CN=C([O-])[C@H](CS)N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE InChI InChI=1S/C27H49N9O10S2/c28-16(26(43)44)4-6-20(37)35-18(14-47)24(41)33-12-22(39)31-10-2-1-8-30-9-3-11-32-23(40)13-34-25(42)19(15-48)36-21(38)7-5-17(29)27(45)46/h16-19,30,47-48H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18-,19-/m0/s1 C27H44N9O10S2 -5 Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE InChIKey PHDOXVGRXXAYEB-VJANTYMQSA-I Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE-DISULFIDE SMILE [NH3+][C@@H](CCC([O-])=NC1CSSC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE-DISULFIDE InChI InChI=1S/C27H47N9O10S2/c28-16(26(43)44)4-6-20(37)35-18-14-47-48-15-19(36-21(38)7-5-17(29)27(45)46)25(42)34-13-23(40)32-11-3-9-30-8-1-2-10-31-22(39)12-33-24(18)41/h16-19,30H,1-15,28-29H2,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,37)(H,36,38)(H,43,44)(H,45,46)/p-5/t16-,17-,18?,19-/m0/s1 C27H42N9O10S2 -5 Marvin 26.1 7 2026-09-22 +TRYPANOTHIONE-DISULFIDE InChIKey LZMSXDHGHZKXJD-WPOPZESYSA-I Marvin 26.1 7 2026-09-22 +TRYPSINOGENS SMILE CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])[NH2+][*])C([*])=O C12H25N3O2R2 2 Marvin 26.1 7 2026-09-22 +TRYPTAMINE SMILE [NH3+]CCc1c[nH]c2ccccc12 C10H13N2 1 Marvin 26.1 7 2026-09-22 +TRYPTAMINE InChI InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2/p+1 C10H13N2 1 Marvin 26.1 7 2026-09-22 +TRYPTAMINE InChIKey APJYDQYYACXCRM-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +TTP SMILE CC1=CN([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O2)C(=O)N=C1[O-] C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-22 +TTP InChI InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/p-5/t6-,7+,8+/m0/s1 C10H12N2O14P3 -5 Marvin 26.1 7 2026-09-22 +TTP InChIKey NHVNXKFIZYSCEB-XLPZGREQSA-I Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-A SMILE [NH3+]CC[C@@H](O)[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])[C@H]1C[C@H](O)NC(=[NH2+])N1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-A InChI InChI=1S/C25H43N13O11/c26-2-1-15(41)9(27)3-16(42)32-11-5-30-23(48)18(10-4-17(43)37-24(28)36-10)38-20(45)12(6-31-25(29)49)33-21(46)13(7-39)35-22(47)14(8-40)34-19(11)44/h6,9-11,13-15,17-18,39-41,43H,1-5,7-8,26-27H2,(H,30,48)(H,32,42)(H,33,46)(H,34,44)(H,35,47)(H,38,45)(H3,28,36,37)(H3,29,31,49)/p-1/b12-6-/t9-,10-,11+,13+,14+,15-,17+,18+/m1/s1 C25H42N13O11 -1 Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-A InChIKey JCTPGOAHEVLZAB-PRPOONDPSA-M Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-O SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\N=C(\[O-])/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C1[O-])[C@H]1CCNC(=[NH2+])N1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-O InChI InChI=1S/C25H43N13O9/c26-4-1-2-11(27)6-17(41)33-13-7-31-23(46)18(12-3-5-30-24(28)37-12)38-20(43)14(8-32-25(29)47)34-21(44)15(9-39)36-22(45)16(10-40)35-19(13)42/h8,11-13,15-16,18,39-40H,1-7,9-10,26-27H2,(H,31,46)(H,33,41)(H,34,44)(H,35,42)(H,36,45)(H,38,43)(H3,28,30,37)(H3,29,32,47)/p-2/b14-8-/t11-,12+,13-,15-,16-,18-/m0/s1 C25H41N13O9 -2 Marvin 26.1 7 2026-09-22 +TUBERACTINOMYCIN-O InChIKey IJLXXTHFOUHWGE-XGRXGJMSSA-L Marvin 26.1 7 2026-09-22 +TUBERCULOSTEARATE SMILE CCCCCCCCC(C)CCCCCCCCC([O-])=O C19H37O2 -1 Marvin 26.1 7 2026-09-22 +TUBERCULOSTEARATE InChI InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)/p-1 C19H37O2 -1 Marvin 26.1 7 2026-09-22 +TUBERCULOSTEARATE InChIKey BEOUGZFCUMNGOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +TUM1-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +TUM1-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +TUNGSTATE SMILE O.O.O.O.[W] H8O4W 0 Marvin 26.1 7 2026-09-22 +TUNGSTATE InChI InChI=1S/4H2O.W/h4*1H2; H8O4W 0 Marvin 26.1 7 2026-09-22 +TUNGSTATE InChIKey BDPNSNXYBGIFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +TYLOSIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-22 +TYLOSIN InChI InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/p+1/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 C46H78NO17 1 Marvin 26.1 7 2026-09-22 +TYLOSIN InChIKey WBPYTXDJUQJLPQ-VMXQISHHSA-O Marvin 26.1 7 2026-09-22 +TYR SMILE [NH3+][C@@H](Cc1ccc(O)cc1)C([O-])=O C9H11NO3 0 Marvin 26.1 7 2026-09-22 +TYR InChI InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 C9H11NO3 0 Marvin 26.1 7 2026-09-22 +TYR InChIKey OUYCCCASQSFEME-QMMMGPOBSA-N Marvin 26.1 7 2026-09-22 +TYR-tRNA-Containing-2O-MeGuanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +TYR-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +TYRAMINE SMILE [NH3+]CCc1ccc(O)cc1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +TYRAMINE InChI InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1 C8H12NO 1 Marvin 26.1 7 2026-09-22 +TYRAMINE InChIKey DZGWFCGJZKJUFP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +Teichoic-Acid SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C74H121N2O22P3R -3 Marvin 26.1 7 2026-09-22 +Teichoic-P-Gro SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C77H127N2O27P4R -4 Marvin 26.1 7 2026-09-22 +Teichoic-P-Gro-Glc SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O C83H137N2O32P4R -4 Marvin 26.1 7 2026-09-22 +Teichoic-Peptidoglycan-Complex SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](O)O[C@H](COP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)CO[*])[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C58H95N10O38P2R2 -3 Marvin 26.1 7 2026-09-22 +Tentoxilysin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Terminal-Olefins SMILE [*]C=C C2H3R 0 Marvin 26.1 7 2026-09-22 +Tertiary-Alcohols SMILE OC([*])([*])[*] CHOR3 0 Marvin 26.1 7 2026-09-22 +Tertiary-Amines SMILE [*]N([*])[*] NR3 0 Marvin 26.1 7 2026-09-22 +Tetradec-2-enoyl-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Tetradec-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H50N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Tetradecaketide-Naphthomycin-PKS SMILE CC(\C=C\C=C\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(O)CC(=O)C(\C)=C\CC(O)\C=C\C(C)C(O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C54H75N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +Tetradepsipeptide-Valyl-Carrier-Proteins SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N5O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetragalactosyldiacylglycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C29H46O25R2 0 Marvin 26.1 7 2026-09-22 +Tetrahydroneopterins SMILE OCC(O)C(O)[C@H]1CNC2=C(N1)C([O-])=NC(=[NH2+])N2 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +Tetrahydroneopterins InChI InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3-,4?,6?/m1/s1 C9H15N5O4 0 Marvin 26.1 7 2026-09-22 +Tetrahydroneopterins InChIKey XHIXPVCTDRNTTC-NDRTZFFLSA-N Marvin 26.1 7 2026-09-22 +Tetraketide-Ansamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-Chaxamycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-Naphthomycin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-OH-Ansamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-OH-Chaxamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-OH-Naphthomycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-OH-Rifamycin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-OH-Streptovaricin-PKS SMILE CC(C(O)c1cc(O)cc(N)c1O)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O14PR2S 0 Marvin 26.1 7 2026-09-22 +Tetraketide-Streptovaricin-PKS SMILE CC(C(O)c1cc(N)cc(O)c1)C(=O)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C29H43N4O13PR2S 0 Marvin 26.1 7 2026-09-22 +Tetramethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C([O-])=O C25H48O2R -1 Marvin 26.1 7 2026-09-22 +Tetramethylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C39H73N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Tetrapeptides SMILE [NH3+]C([*])C(=O)NC([*])C(=O)NC([*])C(=O)NC([*])C([O-])=O C8H10N4O5R4 0 Marvin 26.1 7 2026-09-22 +Thalian-diols SMILE C[C@H](CC\C=C(/C)CCC=C(C)C)[C@@]1(C)C([*])C([*])C2=C1C([*])C([*])[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C30H46OR4 0 Marvin 26.1 7 2026-09-22 +Thi-S SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +ThiI-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +ThiI-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +ThiS-CoASH-proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiarsahydroxy-ArsC SMILE O[As]([O-])(=O)SC[C@H](N[*])C([*])=O C3H5AsNO4R2S -1 Marvin 26.1 7 2026-09-22 +Thiarsahydroxy-SG-ArsC SMILE [NH3+][C@@H](CCC(=O)N[C@@H](CS[As]([O-])(=O)SC[C@H](N[*])C([*])=O)C(=O)NCC([O-])=O)C([O-])=O C13H19AsN4O9R2S2 -2 Marvin 26.1 7 2026-09-22 +Thiazoles SMILE c1cscn1 C3H3NS 0 Marvin 26.1 7 2026-09-22 +Thiazoles InChI InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H C3H3NS 0 Marvin 26.1 7 2026-09-22 +Thiazoles InChIKey FZWLAAWBMGSTSO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Thiazoline-siderophores SMILE [*]C1=[NH+]CCS1 C3H5NRS 1 Marvin 26.1 7 2026-09-22 +Thio-Ethers SMILE [*]S[*] R2S 0 Marvin 26.1 7 2026-09-22 +Thiocarboxyadenylated-ThiS-Proteins SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiocarboxylated-CysO SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiocarboxylated-MPT-synthases SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiocarboxylated-Sulfur-Carriers-Gly-Gly SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiocarboxylated-TtuB SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thiocarboxylated-URM1 SMILE [S-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O2RS 0 Marvin 26.1 7 2026-09-22 +Thioesterase-Domain SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Thioglucosides SMILE OC[C@H]1OC(S[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O5RS 0 Marvin 26.1 7 2026-09-22 +Thiols SMILE S[*] HRS 0 Marvin 26.1 7 2026-09-22 +Thiopurine-Methylethers SMILE CSc1ncnc2[nH]cnc12 C6H6N4S 0 Marvin 26.1 7 2026-09-22 +Thiopurine-Methylethers InChI InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) C6H6N4S 0 Marvin 26.1 7 2026-09-22 +Thiopurine-Methylethers InChIKey UIJIQXGRFSPYQW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Thiopurines SMILE [S-]c1[nH+]cnc2[nH]cnc12 C5H4N4S 0 Marvin 26.1 7 2026-09-22 +Thiopurines InChI InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) C5H4N4S 0 Marvin 26.1 7 2026-09-22 +Thiopurines InChIKey GLVAUDGFNGKCSF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Threo-GGE SMILE COc1ccccc1OC(CO)C(O)c1ccc(O)c(OC)c1 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Threo-GGE InChI InChI=1S/C17H20O6/c1-21-13-5-3-4-6-14(13)23-16(10-18)17(20)11-7-8-12(19)15(9-11)22-2/h3-9,16-20H,10H2,1-2H3 C17H20O6 0 Marvin 26.1 7 2026-09-22 +Threo-GGE InChIKey PPZSOILKWHVNNS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Threonyl-DhbF SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Threonyl-PmsG SMILE C[C@@H](O)[C@H]([NH3+])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C18H34N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Thyroglobulin-3-5-diiodotyrosines SMILE Oc1c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H8I2NO2R2 1 Marvin 26.1 7 2026-09-22 +Thyroglobulin-3-iodotyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1I C9H9INO2R2 1 Marvin 26.1 7 2026-09-22 +Thyroglobulin-L-thyroxines SMILE Oc1c(I)cc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H10I4NO3R2 1 Marvin 26.1 7 2026-09-22 +Thyroglobulin-L-tyrosines SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2R2 1 Marvin 26.1 7 2026-09-22 +Thyroglobulin-aminoacrylates SMILE [*]NC(=C)C([*])=O C3H3NOR2 0 Marvin 26.1 7 2026-09-22 +Thyroglobulin-triiodothyronines SMILE Oc1ccc(Oc2c(I)cc(C[C@H]([NH2+][*])C([*])=O)cc2I)cc1I C15H11I3NO3R2 1 Marvin 26.1 7 2026-09-22 +Timolol SMILE CC(C)(C)[NH2+]CC(O)COc1nsnc1N1CCOCC1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +Timolol InChI InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/p+1 C13H25N4O3S 1 Marvin 26.1 7 2026-09-22 +Timolol InChIKey BLJRIMJGRPQVNF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +Tocopherols SMILE CC(C)CCCC(C)CCCC(C)CCC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H41O2R3 0 Marvin 26.1 7 2026-09-22 +Tocotrienols SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c([*])c(O)c([*])c([*])c2O1 C26H35O2R3 0 Marvin 26.1 7 2026-09-22 +TpI-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +TpII-c3 SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Trans-23-Dehydroacyl-TYPE-I-FAS-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Trans-23-dihydro-3-hydroxyanthranilate SMILE [NH3+]C1C(O)C=CC=C1C([O-])=O C7H9NO3 0 Marvin 26.1 7 2026-09-22 +Trans-23-dihydro-3-hydroxyanthranilate InChI InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11) C7H9NO3 0 Marvin 26.1 7 2026-09-22 +Trans-23-dihydro-3-hydroxyanthranilate InChIKey XBTXTLKLSHACSS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Trans-3-cis-11-vacceoyl-ACPs SMILE CCCCCC\C=C/CCCCCC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-3-cis-5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-3-cis-7-myristoleoyl-ACPs SMILE CCCCCC\C=C/CC\C=C\CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-3-enoyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\[*] C25H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Trans-D2-cis-D7-tetradecenoyl-ACPs SMILE CCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C28H48N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D2-decenoyl-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D2-decenoyl-TYPE-I-FAS-ACPs SMILE CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H42N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D2-hexacos-2-enoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D2-hexacos-2-enoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D3-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-D3-cis-D9-hexadecenoyl-ACPs SMILE CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H52N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +Trans-Delta-11-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCC\C=C\[*] C33H52N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Trans-Delta2-meromycolyl-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\[*] C17H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Trans-Delta2-meromycolyl-ACP-24-to-45 SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCC[*] C38H69N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Trans-Delta2-meromycolyl-ACP-46-and-up SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C60H113N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Trans-Shisool SMILE CC(=C)C1CCC(CO)CC1 C10H18O 0 Marvin 26.1 7 2026-09-22 +Trans-Shisool InChI InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3 C10H18O 0 Marvin 26.1 7 2026-09-22 +Trans-Shisool InChIKey GMYHXOPIKMGWOM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Trehalose-P-synthase-S-methyl-L-cysteine SMILE CSC[C@H]([NH2+][*])C([*])=O C4H8NOR2S 1 Marvin 26.1 7 2026-09-22 +Trehalose-phosphate-synthase-L-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Tri-methylated-mycocerosyl-MAS SMILE C[C@H](CCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H67N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Triacylglycerides SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +Triacylglycerols SMILE [*]C(=O)OCC(COC([*])=O)OC([*])=O C6H5O6R3 0 Marvin 26.1 7 2026-09-22 +Tricothecenes SMILE CC1=C[C@H]2O[C@@H]3[C@H]([*])[C@@H]([*])[C@@](C)(C33CO3)C2(C[*])C([*])C1[*] C15H17O2R5 0 Marvin 26.1 7 2026-09-22 +Trihydroxy-3-Oxononanoyl-BryA-PKS SMILE C[C@@H](O)[C@H](O)C[C@@H](O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C23H40N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +Trimethylated-Arsenoribosides SMILE C[As+](C)(C)C[C@H]1O[C@@H](O[*])[C@H](O)[C@@H]1O C8H17AsO4R 1 Marvin 26.1 7 2026-09-22 +Trimethylated-Mycocerosic-Acids SMILE C[C@H](CCCCCCCCCCCCCCC[*])C[C@@H](C)C[C@@H](C)C([O-])=O C24H46O2R -1 Marvin 26.1 7 2026-09-22 +Tripeptidyl-Peptidase-I-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5R5 1 Marvin 26.1 7 2026-09-22 +Tripeptidyl-Peptidase-II-Substrates SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C8H10N4O5R5 1 Marvin 26.1 7 2026-09-22 +Trp-Tryptophanyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 C25H37N5O9PR2S 1 Marvin 26.1 7 2026-09-22 +Truncated-Limit-Dextrins SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)C(O[*])O[C@@H]%10CO)O[C@@H]9CO[C@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C72H120O61R2 0 Marvin 26.1 7 2026-09-22 +Trypsin-Substrates SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C([*])=O C4H5N2O2R4 1 Marvin 26.1 7 2026-09-22 +TtuB-Sulfur-carrier-proteins SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +TtuD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +TtuD-S-sulfanyl-L-cysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Tubulin-L-Glutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([*])=O C5H7NO3R2 0 Marvin 26.1 7 2026-09-22 +Tubulin-L-Lysine SMILE [NH3+]CCCC[C@H]([NH2+][*])C([*])=O C6H14N2OR2 2 Marvin 26.1 7 2026-09-22 +Tubulin-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9R2 -2 Marvin 26.1 7 2026-09-22 +Tubulin-acetyl-L-lysine SMILE CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H15N2O2R2 1 Marvin 26.1 7 2026-09-22 +Tubulin-g-glutamyl-Glutamate SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C10H13N2O6R2 -1 Marvin 26.1 7 2026-09-22 +Tubulin-n-a-Glu-g-Glu-Glu SMILE [O-]C(=O)CC[C@H](NC(=O)CC[C@H]([NH2+][*])C([*])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)O[*] C20H25N4O12R3 -2 Marvin 26.1 7 2026-09-22 +Tubulins SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C12H15N3O8R2 -2 Marvin 26.1 7 2026-09-22 +TusA-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +TusA-L-cysteine-S-thiosulfonates SMILE [O-]S(=O)(=O)SSC[C@H]([NH2+][*])C([*])=O C3H5NO4R2S3 0 Marvin 26.1 7 2026-09-22 +TusA-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +TusD-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +TusD-Persulfides SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +TusE-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +TusE-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 +Type-1-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20R 0 Marvin 26.1 7 2026-09-22 +Type-1-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20R 0 Marvin 26.1 7 2026-09-22 +Type-1-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +Type-2-A-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C28H47N2O20R 0 Marvin 26.1 7 2026-09-22 +Type-2-B-antigen SMILE C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]3CO)O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C26H44NO20R 0 Marvin 26.1 7 2026-09-22 +Type-2-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +Type-3-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +Type-4-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O C20H34NO15R 0 Marvin 26.1 7 2026-09-22 +Type-5-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15R 0 Marvin 26.1 7 2026-09-22 +Type-6-H-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O C18H31O15R 0 Marvin 26.1 7 2026-09-22 +Type-ALeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C34H57N2O24R 0 Marvin 26.1 7 2026-09-22 +Type-BLeb-antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C32H54NO24R 0 Marvin 26.1 7 2026-09-22 +Type-I-Cytochromes-c3-Oxidized SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +Type-I-Cytochromes-c3-Reduced SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +Type-I-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)COP([O-])(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)COP([O-])(=O)OC[C@@H](CO[*])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O C37H62N2O36P3R3 -2 Marvin 26.1 7 2026-09-22 +Type-IV-LTA SMILE C[C@@H]([NH3+])C(=O)O[C@@H](CO[C@@H]1O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O)[C@H](O[C@H]2O[C@H](COP([O-])(=O)OCC[N+](C)(C)C)[C@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O)[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H]([NH3+])[C@@H](C)O[C@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@@H](O)[C@@H](COP([O-])(=O)OCC[N+](C)(C)C)O[C@@H](OC[C@H](OC(=O)[C@@H](C)[NH3+])[C@H](O)[C@@H](COP([O-])(=O)OC[C@H]5O[C@@H](O[C@H]6[C@@H]([NH3+])[C@@H](C)O[C@@H](O[C@H]7[C@H](O)[C@@H](CO)O[C@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@@H]7O)[C@@H]6NC(C)=O)[C@H](O)[C@@H](O)[C@@H]5O)O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]4NC(C)=O)O[C@@H]3COP([O-])(=O)OCC[N+](C)(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O C123H223N16O84P6R3 2 Marvin 26.1 7 2026-09-22 +Tyr-S-NovH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Tyr-Tyrosyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +Tyrosinated-Tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10R2 -2 Marvin 26.1 7 2026-09-22 +Tyrosinated-alpha-tubulins SMILE Oc1ccc(C[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H](CCC([O-])=O)NC(=O)[C@H]([*])[NH2+][*])C([O-])=O)cc1 C21H24N4O10R2 -2 Marvin 26.1 7 2026-09-22 +Tyrosyl-PCP1-AprJ SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1 C23H36N4O10PR2S 1 Marvin 26.1 7 2026-09-22 +U6-snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +UBIQUINOL-30 SMILE COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC C39H60O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINOL-30 InChI InChI=1S/C39H60O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26,40-41H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H60O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINOL-30 InChIKey DYOSCPIQEYRQEO-LPHQIWJTSA-N Marvin 26.1 7 2026-09-22 +UBIQUINONE-10 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C59H90O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-10 InChI InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ C59H90O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-10 InChIKey ACTIUHUUMQJHFO-UPTCCGCDSA-N Marvin 26.1 7 2026-09-22 +UBIQUINONE-2 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CCC=C(C)C)=C(C)C1=O C19H26O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-2 InChI InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+ C19H26O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-2 InChIKey SQQWBSBBCSFQGC-JLHYYAGUSA-N Marvin 26.1 7 2026-09-22 +UBIQUINONE-6 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C39H58O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-6 InChI InChI=1S/C39H58O4/c1-28(2)16-11-17-29(3)18-12-19-30(4)20-13-21-31(5)22-14-23-32(6)24-15-25-33(7)26-27-35-34(8)36(40)38(42-9)39(43-10)37(35)41/h16,18,20,22,24,26H,11-15,17,19,21,23,25,27H2,1-10H3/b29-18+,30-20+,31-22+,32-24+,33-26+ C39H58O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-6 InChIKey GXNFPEOUKFOTKY-LPHQIWJTSA-N Marvin 26.1 7 2026-09-22 +UBIQUINONE-8 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C49H74O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-8 InChI InChI=1S/C49H74O4/c1-36(2)20-13-21-37(3)22-14-23-38(4)24-15-25-39(5)26-16-27-40(6)28-17-29-41(7)30-18-31-42(8)32-19-33-43(9)34-35-45-44(10)46(50)48(52-11)49(53-12)47(45)51/h20,22,24,26,28,30,32,34H,13-19,21,23,25,27,29,31,33,35H2,1-12H3/b37-22+,38-24+,39-26+,40-28+,41-30+,42-32+,43-34+ C49H74O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-8 InChIKey ICFIZJQGJAJRSU-SGHXUWJISA-N Marvin 26.1 7 2026-09-22 +UBIQUINONE-9 SMILE COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O C54H82O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-9 InChI InChI=1S/C54H82O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+ C54H82O4 0 Marvin 26.1 7 2026-09-22 +UBIQUINONE-9 InChIKey UUGXJSBPSRROMU-WJNLUYJISA-N Marvin 26.1 7 2026-09-22 +UBIQUITIN-CALMODULIN SMILE [*][NH2+]CC(=O)NCCCC[C@H]([NH2+][*])C([*])=O C8H16N3O2R3 2 Marvin 26.1 7 2026-09-22 +UCL-Omega-Hydroxy-Fatty-Acids SMILE O[*]CCCCCCCCCCCCCCCCCCCCCCCCCCC([O-])=O C27H53O3R -1 Marvin 26.1 7 2026-09-22 +UDP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +UDP InChI InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1 C9H10N2O12P2 -4 Marvin 26.1 7 2026-09-22 +UDP InChIKey XCCTYIAWTASOJW-XVFCMESISA-J Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)[C@@H]1[NH3+] C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChI InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-3/t6-,8-,10-,11-,12-,13+,14-,15-,16+/m1/s1 C17H25N4O15P2 -3 Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-AMINO-246-TRIDEOXYGL InChIKey FUUMLYWEEZBCQR-ZNSWQWQUSA-K Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU SMILE C[C@H]1O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](N=C(C)[O-])[C@@H](O)C1=O C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChI InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-4/t6-,8-,10-,12-,13-,14-,15-,16+/m1/s1 C17H21N3O16P2 -4 Marvin 26.1 7 2026-09-22 +UDP-2-ACETAMIDO-4-DEHYDRO-26-DIDEOXYGLU InChIKey XBILTLYIKDPORV-UZBREDNWSA-J Marvin 26.1 7 2026-09-22 +UDP-2N-3R-hydroxyacyl-3O-3R-hydroxyacyl-GlcN SMILE OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@H](NC(=O)C[C@H](O)C[*])[C@@H](OC(=O)C[C@H](O)C[*])[C@@H]1O C23H33N3O20P2R2 -2 Marvin 26.1 7 2026-09-22 +UDP-3R-hydroxyacyl-GlcN SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C19H29N3O18P2R -1 Marvin 26.1 7 2026-09-22 +UDP-3R-hydroxyacyl-GlcNAc SMILE CC(=O)N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)C[*] C21H30N3O19P2R -2 Marvin 26.1 7 2026-09-22 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE SMILE [NH3+][C@H]1CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChI InChI=1S/C14H23N3O15P2/c15-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)17-2-1-7(18)16-14(17)23/h1-2,5-6,8-13,19-22H,3-4,15H2,(H,24,25)(H,26,27)(H,16,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1 C14H21N3O15P2 -2 Marvin 26.1 7 2026-09-22 +UDP-4-AMINO-4-DEOXY-L-ARABINOSE InChIKey GWBAKYBSWHQNMQ-IAZOVDBXSA-L Marvin 26.1 7 2026-09-22 +UDP-4R-amino-sugars SMILE [NH3+][C@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2R3 -1 Marvin 26.1 7 2026-09-22 +UDP-4S-amino-sugars SMILE [NH3+][C@@H]1C([*])O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)C([*])C1[*] C14H19N3O13P2R3 -1 Marvin 26.1 7 2026-09-22 +UDP-AA-GLUTAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=O)C([O-])=O C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +UDP-AA-GLUTAMATE InChI InChI=1S/C28H43N5O23P2/c1-10(23(42)31-13(26(44)45)4-5-17(37)38)29-24(43)11(2)52-22-18(30-12(3)35)27(54-14(8-34)20(22)40)55-58(49,50)56-57(47,48)51-9-15-19(39)21(41)25(53-15)33-7-6-16(36)32-28(33)46/h6-7,10-11,13-15,18-22,25,27,34,39-41H,4-5,8-9H2,1-3H3,(H,29,43)(H,30,35)(H,31,42)(H,37,38)(H,44,45)(H,47,48)(H,49,50)(H,32,36,46)/p-8/t10-,11+,13+,14+,15+,18+,19+,20+,21+,22+,25+,27+/m0/s1 C28H35N5O23P2 -8 Marvin 26.1 7 2026-09-22 +UDP-AA-GLUTAMATE InChIKey OJZCATPXPWFLHF-HPUCEMLMSA-F Marvin 26.1 7 2026-09-22 +UDP-AAGM-DIAMINOHEPTANEDIOATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +UDP-AAGM-DIAMINOHEPTANEDIOATE InChI InChI=1S/C35H55N7O26P2/c1-13(28(50)40-18(33(56)57)7-8-21(45)39-17(32(54)55)6-4-5-16(36)31(52)53)37-29(51)14(2)64-27-23(38-15(3)44)34(66-19(11-43)25(27)48)67-70(61,62)68-69(59,60)63-12-20-24(47)26(49)30(65-20)42-10-9-22(46)41-35(42)58/h9-10,13-14,16-20,23-27,30,34,43,47-49H,4-8,11-12,36H2,1-3H3,(H,37,51)(H,38,44)(H,39,45)(H,40,50)(H,52,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H,41,46,58)/p-9/t13-,14+,16+,17-,18+,19+,20+,23+,24+,25+,26+,27+,30+,34+/m0/s1 C35H46N7O26P2 -9 Marvin 26.1 7 2026-09-22 +UDP-AAGM-DIAMINOHEPTANEDIOATE InChIKey QUHLBZKCGUXHGP-BHBBPGSKSA-E Marvin 26.1 7 2026-09-22 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=C)C([O-])=O C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChI InChI=1S/C20H29N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,9-10,12-17,19,24,27-29H,1,5-6H2,2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H24N3O19P2 -5 Marvin 26.1 7 2026-09-22 +UDP-ACETYL-CARBOXYVINYL-GLUCOSAMINE InChIKey BEGZZYPUNCJHKP-DBYWSUQTSA-I Marvin 26.1 7 2026-09-22 +UDP-ACETYL-ETCETERA-BISSULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-22 +UDP-ACETYL-ETCETERA-BISSULFATE InChI InChI=1S/C17H27N3O23P2S2/c1-6(21)18-10-12(24)14(42-47(34,35)36)8(5-38-46(31,32)33)40-16(10)41-45(29,30)43-44(27,28)37-4-7-11(23)13(25)15(39-7)20-3-2-9(22)19-17(20)26/h2-3,7-8,10-16,23-25H,4-5H2,1H3,(H,18,21)(H,27,28)(H,29,30)(H,19,22,26)(H,31,32,33)(H,34,35,36)/p-6/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H21N3O23P2S2 -6 Marvin 26.1 7 2026-09-22 +UDP-ACETYL-ETCETERA-BISSULFATE InChIKey LPADIYKTUSHKJJ-RXKPRGQLSA-H Marvin 26.1 7 2026-09-22 +UDP-APIOSE SMILE OC[C@@]1(O)CO[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-APIOSE InChI InChI=1S/C14H22N2O16P2/c17-4-14(23)5-28-12(10(14)21)31-34(26,27)32-33(24,25)29-3-6-8(19)9(20)11(30-6)16-2-1-7(18)15-13(16)22/h1-2,6,8-12,17,19-21,23H,3-5H2,(H,24,25)(H,26,27)(H,15,18,22)/p-3/t6-,8-,9-,10+,11-,12-,14-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-APIOSE InChIKey SYVORCSTSYHSPN-UXAZDEAISA-K Marvin 26.1 7 2026-09-22 +UDP-D-GALACTO-14-FURANOSE SMILE OC[C@@H](O)[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTO-14-FURANOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/p-3/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTO-14-FURANOSE InChIKey ZQLQOXLUCGXKHS-SIAUPFDVSA-K Marvin 26.1 7 2026-09-22 +UDP-D-GALACTOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9+,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTOSAMINE InChIKey CYKLRRKFBPBYEI-KBQKSTHMSA-L Marvin 26.1 7 2026-09-22 +UDP-D-GALACTURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8-,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +UDP-D-GALACTURONATE InChIKey HDYANYHVCAPMJV-GXNRKQDOSA-J Marvin 26.1 7 2026-09-22 +UDP-D-GLUCOSAMINE SMILE [NH3+][C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +UDP-D-GLUCOSAMINE InChI InChI=1S/C15H25N3O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4,16H2,(H,26,27)(H,28,29)(H,17,20,25)/p-2/t5-,6-,8-,9-,10-,11-,12-,13-,14-/m1/s1 C15H23N3O16P2 -2 Marvin 26.1 7 2026-09-22 +UDP-D-GLUCOSAMINE InChIKey CYKLRRKFBPBYEI-NQQHDEILSA-L Marvin 26.1 7 2026-09-22 +UDP-D-XYLOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-XYLOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6-,8+,9-,10-,11-,12-,13-/m1/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-XYLOSE InChIKey DQQDLYVHOTZLOR-OCIMBMBZSA-K Marvin 26.1 7 2026-09-22 +UDP-D-XYLULOSE SMILE OCC(=O)[C@H](O)[C@@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-XYLULOSE InChI InChI=1S/C14H22N2O16P2/c17-3-6(18)10(21)7(19)4-29-33(25,26)32-34(27,28)30-5-8-11(22)12(23)13(31-8)16-2-1-9(20)15-14(16)24/h1-2,7-8,10-13,17,19,21-23H,3-5H2,(H,25,26)(H,27,28)(H,15,20,24)/p-3/t7-,8+,10-,11+,12+,13+/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-D-XYLULOSE InChIKey ALSUIPRIPTVBJJ-HSVAUYOBSA-K Marvin 26.1 7 2026-09-22 +UDP-GALACTOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-GALACTOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8+,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-GALACTOSE InChIKey HSCJRCZFDFQWRP-LNYDKVEPSA-K Marvin 26.1 7 2026-09-22 +UDP-GLUCOSE SMILE OC[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@@H](O)[C@@H]1O C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-GLUCOSE InChI InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/p-3/t5-,6-,8-,9-,10+,11-,12-,13-,14?/m1/s1 C15H21N2O17P2 -3 Marvin 26.1 7 2026-09-22 +UDP-GLUCOSE InChIKey HSCJRCZFDFQWRP-RDKQLNKOSA-K Marvin 26.1 7 2026-09-22 +UDP-GLUCURONATE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +UDP-GLUCURONATE InChI InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/p-4/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 C15H18N2O18P2 -4 Marvin 26.1 7 2026-09-22 +UDP-GLUCURONATE InChIKey HDYANYHVCAPMJV-LXQIFKJMSA-J Marvin 26.1 7 2026-09-22 +UDP-L-ARA4-FORMYL-N SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OC[C@H](N=C[O-])[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +UDP-L-ARA4-FORMYL-N InChI InChI=1S/C15H23N3O16P2/c19-5-16-6-3-30-14(12(24)9(6)21)33-36(28,29)34-35(26,27)31-4-7-10(22)11(23)13(32-7)18-2-1-8(20)17-15(18)25/h1-2,5-7,9-14,21-24H,3-4H2,(H,16,19)(H,26,27)(H,28,29)(H,17,20,25)/p-4/t6-,7+,9-,10+,11+,12+,13+,14+/m0/s1 C15H19N3O16P2 -4 Marvin 26.1 7 2026-09-22 +UDP-L-ARA4-FORMYL-N InChIKey QGYFHZBDXXNYAX-RTXATJJPSA-J Marvin 26.1 7 2026-09-22 +UDP-L-ARABINOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-ARABINOSE InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-ARABINOSE InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-22 +UDP-L-RHAMNOSE SMILE C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H](O)[C@H]1O C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-RHAMNOSE InChI InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/p-3/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1 C15H21N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-RHAMNOSE InChIKey DRDCJEIZVLVWNC-SLBWPEPYSA-K Marvin 26.1 7 2026-09-22 +UDP-L-arabinofuranose SMILE OC[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@H](O)[C@H]1O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-arabinofuranose InChI InChI=1S/C14H22N2O16P2/c17-3-5-8(19)11(22)13(30-5)31-34(26,27)32-33(24,25)28-4-6-9(20)10(21)12(29-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-arabinofuranose InChIKey QGNZSCRNMXQWNR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-22 +UDP-L-arabinopyranose SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OC2OC[C@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-arabinopyranose InChI InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-3/t5-,6+,8-,9+,10+,11+,12+,13?/m0/s1 C14H19N2O16P2 -3 Marvin 26.1 7 2026-09-22 +UDP-L-arabinopyranose InChIKey DQQDLYVHOTZLOR-OKQNPRBNSA-K Marvin 26.1 7 2026-09-22 +UDP-MANNAC SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-MANNAC InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10+,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-MANNAC InChIKey LFTYTUAZOPRMMI-ZYQOOJPVSA-J Marvin 26.1 7 2026-09-22 +UDP-MANNACA SMILE CC([O-])=N[C@@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-MANNACA InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-MANNACA InChIKey DZOGQXKQLXAPND-XHUKORKBSA-I Marvin 26.1 7 2026-09-22 +UDP-MURNAC-TETRAPEPTIDE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-22 +UDP-MURNAC-TETRAPEPTIDE InChI InChI=1S/C38H60N8O27P2/c1-14(30(54)44-20(36(61)62)8-9-23(49)43-19(7-5-6-18(39)35(59)60)32(56)41-15(2)34(57)58)40-31(55)16(3)69-29-25(42-17(4)48)37(71-21(12-47)27(29)52)72-75(66,67)73-74(64,65)68-13-22-26(51)28(53)33(70-22)46-11-10-24(50)45-38(46)63/h10-11,14-16,18-22,25-29,33,37,47,51-53H,5-9,12-13,39H2,1-4H3,(H,40,55)(H,41,56)(H,42,48)(H,43,49)(H,44,54)(H,57,58)(H,59,60)(H,61,62)(H,64,65)(H,66,67)(H,45,50,63)/p-10/t14-,15+,16+,18+,19-,20+,21+,22+,25+,26+,27+,28+,29+,33+,37+/m0/s1 C38H50N8O27P2 -10 Marvin 26.1 7 2026-09-22 +UDP-MURNAC-TETRAPEPTIDE InChIKey GTTWNLXGSDZECO-HOZNVNQUSA-D Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-2-AMINO-D-GLUCURONATE InChIKey DZOGQXKQLXAPND-HHKCBAECSA-I Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChI InChI=1S/C17H27N3O20P2S/c1-6(22)18-10-12(25)14(39-43(32,33)34)7(4-21)37-16(10)38-42(30,31)40-41(28,29)35-5-8-11(24)13(26)15(36-8)20-3-2-9(23)19-17(20)27/h2-3,7-8,10-16,21,24-26H,4-5H2,1H3,(H,18,22)(H,28,29)(H,30,31)(H,19,23,27)(H,32,33,34)/p-5/t7-,8-,10-,11-,12-,13-,14+,15-,16?/m1/s1 C17H22N3O20P2S -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GALACTOSAMINE-4-SULFATE InChIKey ITVFJXYJMFKBES-RXKPRGQLSA-I Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GLUCOSAMINE SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GLUCOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-D-GLUCOSAMINE InChIKey LFTYTUAZOPRMMI-CFRASDGPSA-J Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-GALACTOSAMINE SMILE CC([O-])=N[C@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H](O)[C@@H]1O C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-GALACTOSAMINE InChI InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-4/t7-,8-,10-,11+,12-,13-,14-,15-,16?/m1/s1 C17H23N3O17P2 -4 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYL-GALACTOSAMINE InChIKey LFTYTUAZOPRMMI-LDDHHVEYSA-J Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMATE SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMATE InChI InChI=1S/C20H31N3O19P2/c1-7(18(30)31)38-16-12(21-8(2)25)19(40-9(5-24)14(16)28)41-44(35,36)42-43(33,34)37-6-10-13(27)15(29)17(39-10)23-4-3-11(26)22-20(23)32/h3-4,7,9-10,12-17,19,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,33,34)(H,35,36)(H,22,26,32)/p-5/t7-,9-,10-,12-,13-,14-,15-,16-,17-,19-/m1/s1 C20H26N3O19P2 -5 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMATE InChIKey NQBRVZNDBBMBLJ-MQTLHLSBSA-I Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL SMILE C[C@H]([NH3+])C([O-])=NCCCC[C@H](N=C([O-])CC[C@@H](N=C([O-])[C@H](C)N=C([O-])[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChI InChI=1S/C43H70N10O27P2/c1-17(44)34(61)45-13-8-7-9-23(38(65)47-18(2)35(62)48-20(4)40(66)67)50-27(56)11-10-24(41(68)69)51-36(63)19(3)46-37(64)21(5)76-33-29(49-22(6)55)42(78-25(15-54)31(33)59)79-82(73,74)80-81(71,72)75-16-26-30(58)32(60)39(77-26)53-14-12-28(57)52-43(53)70/h12,14,17-21,23-26,29-33,39,42,54,58-60H,7-11,13,15-16,44H2,1-6H3,(H,45,61)(H,46,64)(H,47,65)(H,48,62)(H,49,55)(H,50,56)(H,51,63)(H,66,67)(H,68,69)(H,71,72)(H,73,74)(H,52,57,70)/p-11/t17-,18+,19-,20+,21+,23-,24+,25+,26+,29+,30+,31+,32+,33+,39+,42+/m0/s1 C43H59N10O27P2 -11 Marvin 26.1 7 2026-09-22 +UDP-N-ACETYLMURAMOYL-L-ALANYL-D-GLUTAMYL InChIKey BJRIMGIVIIHCDH-LSTIIZKUSA-C Marvin 26.1 7 2026-09-22 +UDP-N-acetylmuramoyl-Tripeptide SMILE C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H]([NH3+])[*])C([O-])=O)C([O-])=O C34H51N7O24P2R -3 Marvin 26.1 7 2026-09-22 +UDP-NAC-MANNOS SMILE CC([O-])=N[C@@H]1C(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-NAC-MANNOS InChI InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/p-5/t6-,8+,9-,10-,11+,12-,13+,14-,16?/m1/s1 C17H20N3O18P2 -5 Marvin 26.1 7 2026-09-22 +UDP-NAC-MANNOS InChIKey DZOGQXKQLXAPND-WVDWHLDBSA-I Marvin 26.1 7 2026-09-22 +UDP-NAcMur-Peptides SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H]([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C40H61N9O26P2R -3 Marvin 26.1 7 2026-09-22 +UDP-NAcMur-Tetrapeptides SMILE C[C@@H](NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C37H56N8O25P2R -3 Marvin 26.1 7 2026-09-22 +UDP-OHMYR-ACETYLGLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)[C@@H]1N=C(C)[O-] C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +UDP-OHMYR-ACETYLGLUCOSAMINE InChI InChI=1S/C31H53N3O19P2/c1-3-4-5-6-7-8-9-10-11-12-19(37)15-23(39)51-28-24(32-18(2)36)30(50-20(16-35)26(28)41)52-55(46,47)53-54(44,45)48-17-21-25(40)27(42)29(49-21)34-14-13-22(38)33-31(34)43/h13-14,19-21,24-30,35,37,40-42H,3-12,15-17H2,1-2H3,(H,32,36)(H,44,45)(H,46,47)(H,33,38,43)/p-4/t19-,20-,21-,24-,25-,26-,27-,28-,29-,30-/m1/s1 C31H49N3O19P2 -4 Marvin 26.1 7 2026-09-22 +UDP-OHMYR-ACETYLGLUCOSAMINE InChIKey TZSJGZGYQDNRRX-MPLCHSTDSA-J Marvin 26.1 7 2026-09-22 +UDP-OHMYR-GLUCOSAMINE SMILE CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@H](CO)[C@H]1O C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +UDP-OHMYR-GLUCOSAMINE InChI InChI=1S/C29H51N3O18P2/c1-2-3-4-5-6-7-8-9-10-11-17(34)14-21(36)48-26-22(30)28(47-18(15-33)24(26)38)49-52(43,44)50-51(41,42)45-16-19-23(37)25(39)27(46-19)32-13-12-20(35)31-29(32)40/h12-13,17-19,22-28,33-34,37-39H,2-11,14-16,30H2,1H3,(H,41,42)(H,43,44)(H,31,35,40)/p-2/t17-,18-,19-,22-,23-,24-,25-,26-,27-,28-/m1/s1 C29H49N3O18P2 -2 Marvin 26.1 7 2026-09-22 +UDP-OHMYR-GLUCOSAMINE InChIKey ZFPNNOXCEDQJQS-SSVOXRMNSA-L Marvin 26.1 7 2026-09-22 +UDP-SULFOQUINOVOSE SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)N1C=CC([O-])=NC1=O C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +UDP-SULFOQUINOVOSE InChI InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-4/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1 C15H20N2O19P2S -4 Marvin 26.1 7 2026-09-22 +UDP-SULFOQUINOVOSE InChIKey FQANCGQCBCUSMI-JZMIEXBBSA-J Marvin 26.1 7 2026-09-22 +UDP-hex4-ulose SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[C@H]1OC([*])C(=O)C([*])C1[*])N1C=CC(=O)NC1=O C14H15N2O14P2R3 -2 Marvin 26.1 7 2026-09-22 +UDP-sugar SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C9H11N2O12P2R -2 Marvin 26.1 7 2026-09-22 +ULC-Cermaides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C30H59NO3R2 0 Marvin 26.1 7 2026-09-22 +UMP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +UMP InChI InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1 C9H10N2O9P -3 Marvin 26.1 7 2026-09-22 +UMP InChIKey DJJCXFVJDGTHFX-XVFCMESISA-K Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-DIPHOSPHATE SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-DIPHOSPHATE InChI InChI=1S/C55H92O7P2/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-61-64(59,60)62-63(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H,59,60)(H2,56,57,58)/p-3/b46-25+,47-27+,48-29-,49-31-,50-33-,51-35-,52-37-,53-39-,54-41-,55-43- C55H89O7P2 -3 Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-DIPHOSPHATE InChIKey NTXGVHCCXVHYCL-NTDVEAECSA-K Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-P SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP([O-])([O-])=O C55H89O4P -2 Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-P InChI InChI=1S/C55H91O4P/c1-45(2)23-13-24-46(3)25-14-26-47(4)27-15-28-48(5)29-16-30-49(6)31-17-32-50(7)33-18-34-51(8)35-19-36-52(9)37-20-38-53(10)39-21-40-54(11)41-22-42-55(12)43-44-59-60(56,57)58/h23,25,27,29,31,33,35,37,39,41,43H,13-22,24,26,28,30,32,34,36,38,40,42,44H2,1-12H3,(H2,56,57,58)/p-2/b46-25+,47-27+,48-29+,49-31+,50-33+,51-35+,52-37+,53-39+,54-41+,55-43+ C55H89O4P -2 Marvin 26.1 7 2026-09-22 +UNDECAPRENYL-P InChIKey UFPHFKCTOZIAFY-RDQGWRCRSA-L Marvin 26.1 7 2026-09-22 +URACIL SMILE Oc1ccnc(O)n1 C4H4N2O2 0 Marvin 26.1 7 2026-09-22 +URACIL InChI InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) C4H4N2O2 0 Marvin 26.1 7 2026-09-22 +URACIL InChIKey ISAKRJDGNUQOIC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +URATE SMILE Oc1nc(O)c2nc([O-])[nH]c2n1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +URATE InChI InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)/p-1 C5H3N4O3 -1 Marvin 26.1 7 2026-09-22 +URATE InChIKey LEHOTFFKMJEONL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +URATE-3-RIBONUCLEOSIDE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1c2[nH]c([O-])nc2C([O-])=NC1=O C10H10N4O7 -2 Marvin 26.1 7 2026-09-22 +URATE-3-RIBONUCLEOSIDE InChI InChI=1S/C10H12N4O7/c15-1-2-4(16)5(17)8(21-2)14-6-3(11-9(19)12-6)7(18)13-10(14)20/h2,4-5,8,15-17H,1H2,(H2,11,12,19)(H,13,18,20)/p-2/t2-,4-,5-,8-/m1/s1 C10H10N4O7 -2 Marvin 26.1 7 2026-09-22 +URATE-3-RIBONUCLEOSIDE InChIKey MFGPUMDDJCTHOI-UMMCILCDSA-L Marvin 26.1 7 2026-09-22 +UREA SMILE NC([O-])=[NH2+] CH4N2O 0 Marvin 26.1 7 2026-09-22 +UREA InChI InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4) CH4N2O 0 Marvin 26.1 7 2026-09-22 +UREA InChIKey XSQUKJJJFZCRTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +URETHAN SMILE CCOC([O-])=N C3H6NO2 -1 Marvin 26.1 7 2026-09-22 +URETHAN InChI InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)/p-1 C3H6NO2 -1 Marvin 26.1 7 2026-09-22 +URETHAN InChIKey JOYRKODLDBILNP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +URIDINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC([O-])=NC1=O C9H11N2O6 -1 Marvin 26.1 7 2026-09-22 +URIDINE InChI InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/p-1/t4-,6-,7-,8-/m1/s1 C9H11N2O6 -1 Marvin 26.1 7 2026-09-22 +URIDINE InChIKey DRTQHJPVMGBUCF-XVFCMESISA-M Marvin 26.1 7 2026-09-22 +URM1 SMILE [O-]C(=O)CNC(=O)C[NH2+][*] C4H7N2O3R 0 Marvin 26.1 7 2026-09-22 +UROCANATE SMILE [O-]C(=O)\C=C\c1cnc[nH]1 C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +UROCANATE InChI InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/p-1/b2-1+ C6H5N2O2 -1 Marvin 26.1 7 2026-09-22 +UROCANATE InChIKey LOIYMIARKYCTBW-OWOJBTEDSA-M Marvin 26.1 7 2026-09-22 +UROCORTISOL SMILE CC12CC(O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H34O5 0 Marvin 26.1 7 2026-09-22 +UROCORTISOL InChI InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3 C21H34O5 0 Marvin 26.1 7 2026-09-22 +UROCORTISOL InChIKey AODPIQQILQLWGS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +UROCORTISONE SMILE CC12CC(=O)C3C(CCC4CC(O)CCC34C)C1CCC2(O)C(=O)CO C21H32O5 0 Marvin 26.1 7 2026-09-22 +UROCORTISONE InChI InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3 C21H32O5 0 Marvin 26.1 7 2026-09-22 +UROCORTISONE InChIKey SYGWGHVTLUBCEM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +UROPORPHYRINOGEN-III SMILE [O-]C(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC([O-])=O)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRINOGEN-III InChI InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8 C40H36N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRINOGEN-III InChIKey HUHWZXWWOFSFKF-UHFFFAOYSA-F Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_I SMILE [O-]C(=O)CCC1=C(CC([O-])=O)C2=N\C\1=C/C1=N\C(=C/C3=N\C(=C/C4=N\C(=C\2)\C(CCC([O-])=O)=C4CC([O-])=O)\C(CCC([O-])=O)=C3CC([O-])=O)\C(CCC([O-])=O)=C1CC([O-])=O C40H28N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_I InChI InChI=1S/C40H36N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- C40H28N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_I InChIKey ZRUDAKXKJCGVKT-JRHDEHKPSA-F Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_III SMILE [O-]C(=O)CCc1c(CC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC([O-])=O)c5CC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_III InChI InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- C40H30N4O16 -8 Marvin 26.1 7 2026-09-22 +UROPORPHYRIN_III InChIKey VZVFNUAIRVUCEW-UJJXFSCMSA-F Marvin 26.1 7 2026-09-22 +UTP SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)N1C=CC([O-])=NC1=O C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-22 +UTP InChI InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-5/t4-,6-,7-,8-/m1/s1 C9H10N2O15P3 -5 Marvin 26.1 7 2026-09-22 +UTP InChIKey PGAVKCOVUIYSFO-XVFCMESISA-I Marvin 26.1 7 2026-09-22 +Ubiquinols SMILE COc1c(O)c(C)c(C\C=C(/C)C[*])c(O)c1OC C14H19O4R 0 Marvin 26.1 7 2026-09-22 +Ubiquinones SMILE COC1=C(OC)C(=O)C(C\C=C(/C)C[*])=C(C)C1=O C14H17O4R 0 Marvin 26.1 7 2026-09-22 +Ubiquitin-C-Terminal-Glycine SMILE [O-]C(=O)C[NH2+][*] C2H4NO2R 0 Marvin 26.1 7 2026-09-22 +Ubiquitin-C-Terminal-Glycine-AMP SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)C[NH2+][*])[C@@H](O)[C@H]1O C12H17N6O8PR 1 Marvin 26.1 7 2026-09-22 +Ubiquitin-activating-protein-E1-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Ubiquitin-carrier-protein-E2-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 +Ultra-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +Ultra-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C41H77N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Ultra-Long-Chain-Acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C48H84N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Ultra-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H55OR 0 Marvin 26.1 7 2026-09-22 +Ultra-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCCCCC=O C27H53OR 0 Marvin 26.1 7 2026-09-22 +Ultra-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC[*] C27H52O2R -1 Marvin 26.1 7 2026-09-22 +Ulvan SMILE C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[*])[C@H](O)[*]3OS([O-])(=O)=O)[C@H](O)[C@H]2O)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@H]([C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@@H]([C@@H](O[*])[C@H](O)[C@H]3O)C([O-])=O)[C@@H](OS([O-])(=O)=O)[C@H]2O)[C@H](O)[C@H]1O)C([O-])=O C34H48O38R3S3 -5 Marvin 26.1 7 2026-09-22 +Unbranched-1-6-Mannan SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@H]4O[C@@H](O[*])[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O[*] C24H40O21R2 0 Marvin 26.1 7 2026-09-22 +Undecaketide-Chaxamycin-PKS SMILE C[C@@H](\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)C(C)\C=C(/C)C(=O)C1=C(O)C(C)C(O)C2=C1C(=O)C=C(N)C2=O C48H71N4O18PR2S 0 Marvin 26.1 7 2026-09-22 +Unfolded-Proteins SMILE [*][NH2+][C@@H]([*])C(=O)N[C@@H]([*])C(=O)O[*] C4H5N2O3R4 1 Marvin 26.1 7 2026-09-22 +Unsaturated-Pyranuronate SMILE OC1OC(=CC(O)C1O)C([O-])=O C6H7O6 -1 Marvin 26.1 7 2026-09-22 +Unsaturated-Pyranuronate InChI InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/p-1 C6H7O6 -1 Marvin 26.1 7 2026-09-22 +Unsaturated-Pyranuronate InChIKey IAKKJSVSFCTLRY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Unsaturated-aldehydes SMILE [*]\C=C\C=O C3H3OR 0 Marvin 26.1 7 2026-09-22 +Unsaturated-carbonyl-compounds SMILE [*]\C=C\C([*])=O C3H2OR2 0 Marvin 26.1 7 2026-09-22 +Unsulfurated-Sulfur-Acceptors SMILE [*] R 0 Marvin 26.1 7 2026-09-22 +Upper-case-I-antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C42H70N3O31R 0 Marvin 26.1 7 2026-09-22 +Uracil-54-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil-6666-apolipoprotein-B-mRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil-8-In-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil-In-Single-Stranded-DNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil16-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil17-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil20-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil20a-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil20b-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uracil47-in-tRNAs SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uridine2479-in-23S-rRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uridine31-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uridine32-in-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uridine44-in-tRNA-Ser SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Uridine47-in-tRNAPhe SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +Urolithins SMILE [*]c1ccc-2c(OC(=O)c3cc([*])c([*])c([*])c-23)c1[*] C13H3O2R5 0 Marvin 26.1 7 2026-09-22 +Urushiol SMILE Oc1cccc([*])c1O C6H5O2R 0 Marvin 26.1 7 2026-09-22 +V+5 SMILE [V+5] V 5 Marvin 26.1 7 2026-09-22 +V+5 InChI InChI=1S/V/q+5 V 5 Marvin 26.1 7 2026-09-22 +V+5 InChIKey DIMMBYOINZRKMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VAL SMILE CC(C)[C@H]([NH3+])C([O-])=O C5H11NO2 0 Marvin 26.1 7 2026-09-22 +VAL InChI InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 C5H11NO2 0 Marvin 26.1 7 2026-09-22 +VAL InChIKey KZSNJWFQEVHDMF-BYPYZUCNSA-N Marvin 26.1 7 2026-09-22 +VAL-tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +VALERATE SMILE CCCCC([O-])=O C5H9O2 -1 Marvin 26.1 7 2026-09-22 +VALERATE InChI InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)/p-1 C5H9O2 -1 Marvin 26.1 7 2026-09-22 +VALERATE InChIKey NQPDZGIKBAWPEJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +VALIDAMYCIN-A SMILE OC[C@H]1C[C@H]([NH2+][C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C20H36NO13 1 Marvin 26.1 7 2026-09-22 +VALIDAMYCIN-A InChI InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/p+1/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20+/m1/s1 C20H36NO13 1 Marvin 26.1 7 2026-09-22 +VALIDAMYCIN-A InChIKey JARYYMUOCXVXNK-CSLFJTBJSA-O Marvin 26.1 7 2026-09-22 +VANILLATE SMILE COc1cc(ccc1O)C([O-])=O C8H7O4 -1 Marvin 26.1 7 2026-09-22 +VANILLATE InChI InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1 C8H7O4 -1 Marvin 26.1 7 2026-09-22 +VANILLATE InChIKey WKOLLVMJNQIZCI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +VANILLIN SMILE COc1cc(C=O)ccc1O C8H8O3 0 Marvin 26.1 7 2026-09-22 +VANILLIN InChI InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 C8H8O3 0 Marvin 26.1 7 2026-09-22 +VANILLIN InChIKey MWOOGOJBHIARFG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VANILLYL-ALCOHOL SMILE COc1cc(CO)ccc1O C8H10O3 0 Marvin 26.1 7 2026-09-22 +VANILLYL-ALCOHOL InChI InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 C8H10O3 0 Marvin 26.1 7 2026-09-22 +VANILLYL-ALCOHOL InChIKey ZENOXNGFMSCLLL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VANILLYL_MANDELATE SMILE COc1cc(ccc1O)[C@@H](O)C([O-])=O C9H9O5 -1 Marvin 26.1 7 2026-09-22 +VANILLYL_MANDELATE InChI InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/t8-/m1/s1 C9H9O5 -1 Marvin 26.1 7 2026-09-22 +VANILLYL_MANDELATE InChIKey CGQCWMIAEPEHNQ-MRVPVSSYSA-M Marvin 26.1 7 2026-09-22 +VELLOSIMINE SMILE C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@H]1[C@H]3C=O C19H20N2O 0 Marvin 26.1 7 2026-09-22 +VELLOSIMINE InChI InChI=1S/C19H20N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,10,13,15,17-18,20H,7-9H2,1H3/b11-2-/t13-,15-,17+,18+/m1/s1 C19H20N2O 0 Marvin 26.1 7 2026-09-22 +VELLOSIMINE InChIKey MHASSCPGKAMILD-PQKPIAESSA-N Marvin 26.1 7 2026-09-22 +VERATRALDEHYDE SMILE COc1ccc(C=O)cc1OC C9H10O3 0 Marvin 26.1 7 2026-09-22 +VERATRALDEHYDE InChI InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 C9H10O3 0 Marvin 26.1 7 2026-09-22 +VERATRALDEHYDE InChIKey WJUFSDZVCOTFON-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VERY-LONG-CHAIN-FATTY-ACYL-AMPs SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@@H](O)[C@H]1O C33H57N5O8PR 0 Marvin 26.1 7 2026-09-22 +VERY-LONG-CHAIN-FATTY-ACYL-COA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +VESTITONE SMILE COc1ccc([C@@H]2COc3cc(O)ccc3C2=O)c(O)c1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +VESTITONE InChI InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3/t13-/m0/s1 C16H14O5 0 Marvin 26.1 7 2026-09-22 +VESTITONE InChIKey WQCJOKYOIJVEFN-ZDUSSCGKSA-N Marvin 26.1 7 2026-09-22 +VICIANOSE SMILE O[C@H]1CO[C@@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C11H20O10 0 Marvin 26.1 7 2026-09-22 +VICIANOSE InChI InChI=1S/C11H20O10/c12-3-1-19-11(9(17)5(3)13)20-2-4-6(14)7(15)8(16)10(18)21-4/h3-18H,1-2H2/t3-,4+,5-,6+,7-,8+,9+,10?,11-/m0/s1 C11H20O10 0 Marvin 26.1 7 2026-09-22 +VICIANOSE InChIKey QYNRIDLOTGRNML-ULAALWPKSA-N Marvin 26.1 7 2026-09-22 +VIGABATRIN SMILE [NH3+]C(CCC([O-])=O)C=C C6H11NO2 0 Marvin 26.1 7 2026-09-22 +VIGABATRIN InChI InChI=1S/C6H11NO2/c1-2-5(7)3-4-6(8)9/h2,5H,1,3-4,7H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +VIGABATRIN InChIKey PJDFLNIOAUIZSL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VIM-2 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C45H73N3O33R -1 Marvin 26.1 7 2026-09-22 +VINDOLINE SMILE CC[C@]12C=CC[NH+]3CC[C@]4([C@@H](N(C)c5cc(OC)ccc45)[C@](O)([C@@H]1OC(C)=O)C(=O)OC)[C@H]23 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +VINDOLINE InChI InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/p+1/t19-,20+,21+,23+,24+,25-/m0/s1 C25H33N2O6 1 Marvin 26.1 7 2026-09-22 +VINDOLINE InChIKey CXBGOBGJHGGWIE-ACSXSLCXSA-O Marvin 26.1 7 2026-09-22 +VINORINE SMILE C\C=C1\CN2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +VINORINE InChI InChI=1S/C21H22N2O2/c1-3-12-10-23-16-8-13(12)18-17(23)9-21(20(18)25-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13-,16+,17+,18?,20-,21?/m1/s1 C21H22N2O2 0 Marvin 26.1 7 2026-09-22 +VINORINE InChIKey CLDVMRAEPFQOSD-UCYWFFFRSA-N Marvin 26.1 7 2026-09-22 +VINYL-ACETATE SMILE [O-]C(=O)CC=C C4H5O2 -1 Marvin 26.1 7 2026-09-22 +VINYL-ACETATE InChI InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)/p-1 C4H5O2 -1 Marvin 26.1 7 2026-09-22 +VINYL-ACETATE InChIKey PVEOYINWKBTPIZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +VINYL-CHLORIDE SMILE ClC=C C2H3Cl 0 Marvin 26.1 7 2026-09-22 +VINYL-CHLORIDE InChI InChI=1S/C2H3Cl/c1-2-3/h2H,1H2 C2H3Cl 0 Marvin 26.1 7 2026-09-22 +VINYL-CHLORIDE InChIKey BZHJMEDXRYGGRV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +VIOLACEIN SMILE Oc1ccc2[nH]cc(C3=C\C(C([O-])=N3)=C3/C([O-])=[NH+]c4ccccc34)c2c1 C20H12N3O3 -1 Marvin 26.1 7 2026-09-22 +VIOLACEIN InChI InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-9,21,24H,(H,22,26)(H,23,25)/p-1/b18-13+ C20H12N3O3 -1 Marvin 26.1 7 2026-09-22 +VIOLACEIN InChIKey XAPNKXIRQFHCHN-QGOAFFKASA-M Marvin 26.1 7 2026-09-22 +VIOMYCIN SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](CO)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +VIOMYCIN InChI InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p-1/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H42N13O10 -1 Marvin 26.1 7 2026-09-22 +VIOMYCIN InChIKey GXFAIFRPOKBQRV-IKZNKTFNSA-M Marvin 26.1 7 2026-09-22 +VIOMYCIN-P SMILE [NH3+]CCC[C@H]([NH3+])CC([O-])=N[C@H]1CN=C([O-])[C@@H](\[NH+]=C(\O)/C(=C/NC([O-])=[NH2+])/N=C([O-])\[C@H](CO)N=C([O-])[C@H](COP([O-])([O-])=O)N=C1[O-])C1C[C@H](O)NC(=[NH2+])N1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +VIOMYCIN-P InChI InChI=1S/C25H44N13O13P/c26-3-1-2-10(27)4-16(40)32-12-6-30-23(46)18(11-5-17(41)37-24(28)36-11)38-20(43)13(7-31-25(29)47)33-21(44)14(8-39)34-22(45)15(35-19(12)42)9-51-52(48,49)50/h7,10-12,14-15,17-18,39,41H,1-6,8-9,26-27H2,(H,30,46)(H,32,40)(H,33,44)(H,34,45)(H,35,42)(H,38,43)(H3,28,36,37)(H3,29,31,47)(H2,48,49,50)/p-3/b13-7-/t10-,11?,12-,14-,15-,17-,18-/m0/s1 C25H41N13O13P -3 Marvin 26.1 7 2026-09-22 +VIOMYCIN-P InChIKey KFNFRHMHJQINPB-IKZNKTFNSA-K Marvin 26.1 7 2026-09-22 +VITAMIN_D2 SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)CCC1=C C28H44O 0 Marvin 26.1 7 2026-09-22 +VITAMIN_D2 InChI InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1 C28H44O 0 Marvin 26.1 7 2026-09-22 +VITAMIN_D2 InChIKey MECHNRXZTMCUDQ-DAZNFBTHSA-N Marvin 26.1 7 2026-09-22 +VITAMIN_D3 SMILE CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CCC1=C C27H44O 0 Marvin 26.1 7 2026-09-22 +VITAMIN_D3 InChI InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1 C27H44O 0 Marvin 26.1 7 2026-09-22 +VITAMIN_D3 InChIKey QYSXJUFSXHHAJI-FVUVGDFOSA-N Marvin 26.1 7 2026-09-22 +VITEXIN SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c([O-])cc([O-])c2C(=O)C=C(Oc12)c1ccc(O)cc1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +VITEXIN InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/p-2/t14-,17-,18+,19-,21+/m1/s1 C21H18O10 -2 Marvin 26.1 7 2026-09-22 +VITEXIN InChIKey SGEWCQFRYRRZDC-VPRICQMDSA-L Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-B-L-RHAMNOSIDE SMILE C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C27H28O14 -2 Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-B-L-RHAMNOSIDE InChI InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/p-2/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27+/m0/s1 C27H28O14 -2 Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-B-L-RHAMNOSIDE InChIKey LYGPBZVKGHHTIE-JZUNINQASA-L Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-BETA-D-GLUCOSIDE SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c([O-])cc([O-])c3C(=O)C=C(Oc23)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C27H28O15 -2 Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-BETA-D-GLUCOSIDE InChI InChI=1S/C27H30O15/c28-7-15-20(35)22(37)26(42-27-23(38)21(36)19(34)16(8-29)41-27)25(40-15)18-12(32)5-11(31)17-13(33)6-14(39-24(17)18)9-1-3-10(30)4-2-9/h1-6,15-16,19-23,25-32,34-38H,7-8H2/p-2/t15-,16-,19-,20-,21+,22+,23-,25+,26-,27+/m1/s1 C27H28O15 -2 Marvin 26.1 7 2026-09-22 +VITEXIN-2-O-BETA-D-GLUCOSIDE InChIKey FYTOTHFWELWOCG-OAFKVUNRSA-L Marvin 26.1 7 2026-09-22 +VL-Diunsaturated-3-Hydroxy-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)[*] C17H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +VL-Diunsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([*])=O C17H27N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +VL-Monounsaturated-3-Oxo-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +VL-Monounsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[*] C16H27N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +VL-diunsaturated-acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC([*])=O C15H25N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +VLC-2R-Hydroxy-Fatty-Acids SMILE O[C@H](CCCCCCCCCCCCCCCCCCCCC[*])C([O-])=O C23H44O3R -1 Marvin 26.1 7 2026-09-22 +VLC-Alpha-hydroxyphytoceramides SMILE OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO5R2 0 Marvin 26.1 7 2026-09-22 +VLC-Ceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[*] C26H51NO3R2 0 Marvin 26.1 7 2026-09-22 +VLC-MIP2C SMILE O[C@H](CCCCCCCCCCCCCC[*])[C@@H](O)[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](COP([O-])(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*] C59H111NO26P2R2 -2 Marvin 26.1 7 2026-09-22 +VLC-MIPC SMILE OC[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP([O-])(=O)OC[C@H](NC(=O)[C@@H](O)CCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*])[C@@H](O)[C@@H](O)[C@@H]1O C53H101NO18PR2 -1 Marvin 26.1 7 2026-09-22 +VLC-alcohol-LC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C36H70O2R2 0 Marvin 26.1 7 2026-09-22 +VLC-alcohol-VLC-acyl-ester SMILE [*]CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC[*] C47H92O2R2 0 Marvin 26.1 7 2026-09-22 +VOMILENINE SMILE C\C=C1\[C@@H](O)N2[C@H]3CC45[C@H](OC(C)=O)C3[C@@H]1C[C@H]2C4=Nc1ccccc51 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +VOMILENINE InChI InChI=1S/C21H22N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h3-7,12,15-17,19-20,25H,8-9H2,1-2H3/b11-3+/t12-,15+,16+,17?,19-,20-,21?/m1/s1 C21H22N2O3 0 Marvin 26.1 7 2026-09-22 +VOMILENINE InChIKey BERYBAUEDCRDKM-XLOJXEPKSA-N Marvin 26.1 7 2026-09-22 +Vaccenate SMILE CCCCCCC=CCCCCCCCCCC([O-])=O C18H33O2 -1 Marvin 26.1 7 2026-09-22 +Vaccenate InChI InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/p-1 C18H33O2 -1 Marvin 26.1 7 2026-09-22 +Vaccenate InChIKey UWHZIFQPPBDJPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +Vaccenoyl-Lipid SMILE CCCCCC\C=C/CCCCCCCCCC([*])=O C18H33OR 0 Marvin 26.1 7 2026-09-22 +Val-tRNA1-Adenine37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +Val-tRNA1-N6-MeAdenine37 SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +Valinomycin-Dodecadepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C57H96N7O20R2 1 Marvin 26.1 7 2026-09-22 +Valinomycin-Tetradepsipeptide-TE-Domain SMILE CC(C)[C@@H](O)C(=O)N[C@H](C(C)C)C(=O)O[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)OC[C@H]([NH2+][*])C([*])=O C21H36N3O8R2 1 Marvin 26.1 7 2026-09-22 +Vernolates SMILE CCCCCC1OC1C\C=C/CCCCCCCC([O-])=O C18H31O3 -1 Marvin 26.1 7 2026-09-22 +Vernolates InChI InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/p-1/b11-8- C18H31O3 -1 Marvin 26.1 7 2026-09-22 +Vernolates InChIKey CCPPLLJZDQAOHD-FLIBITNWSA-M Marvin 26.1 7 2026-09-22 +Very-Long-Chain-234-Saturated-FAs SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2R -1 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-3-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCCCCCCCCC[*] C44H76N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-3-Oxo-fatty-Acids SMILE [O-]C(=O)CC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C25H46O3R -1 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-3-oxo-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C[*] C18H29N3O10PR3S 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-3S-Hydroxyacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C[*] C25H38N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Acyl-ACPs SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C37H69N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Alcohols SMILE OCCCCCCCCCCCCCCCCCCCCCCC[*] C23H47OR 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Aldehydes SMILE [*]CCCCCCCCCCCCCCCCCCCCCCC=O C23H45OR 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Alkanes SMILE CCCCCCCCCCCCCCCCCCCCCCC[*] C23H47R 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Phytoceramides SMILE OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCC[*])[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C41H81NO4R2 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Primary-Alcohols SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Very-Long-Chain-oxoacyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCCCCCCCCC[*] C44H74N7O18P3RS -3 Marvin 26.1 7 2026-09-22 +Very-long-Chain-234-Saturated-acyl-CoAs SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C44H76N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +Very-long-chain-fatty-acids SMILE [O-]C(=O)CCCCCCCCCCCCCCCCCCCCCC[*] C23H44O2R -1 Marvin 26.1 7 2026-09-22 +VibB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +VibF SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +Virginiae-butanolides SMILE OC[C@@H]1COC(=O)[C@H]1[C@@H](O)C[*] C7H11O4R 0 Marvin 26.1 7 2026-09-22 +Vitamin-E SMILE C[C@@]1(C[*])CCc2c([*])c(O)c([*])c([*])c2O1 C11H10O2R4 0 Marvin 26.1 7 2026-09-22 +W+6 SMILE [W+6] W 6 Marvin 26.1 7 2026-09-22 +W+6 InChI InChI=1S/W/q+6 W 6 Marvin 26.1 7 2026-09-22 +W+6 InChIKey FZFRVZDLZISPFJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +WATER SMILE O H2O 0 Marvin 26.1 7 2026-09-22 +WATER InChI InChI=1S/H2O/h1H2 H2O 0 Marvin 26.1 7 2026-09-22 +WATER InChIKey XLYOFNOQVPJJNP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +Wax-Esters SMILE [*]CCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC[*] C26H50O2R2 0 Marvin 26.1 7 2026-09-22 +Wnt-Protein-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +Wnt-Protein-O-9Z-hexadecenoyl-L-serine SMILE CCCCCC\C=C/CCCCCCCC(=O)OC[C@H]([NH2+][*])C([*])=O C19H34NO3R2 1 Marvin 26.1 7 2026-09-22 +XANTHATE SMILE CCOC([S-])=S C3H5OS2 -1 Marvin 26.1 7 2026-09-22 +XANTHATE InChI InChI=1S/C3H6OS2/c1-2-4-3(5)6/h2H2,1H3,(H,5,6)/p-1 C3H5OS2 -1 Marvin 26.1 7 2026-09-22 +XANTHATE InChIKey ZOOODBUHSVUZEM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +XANTHINE SMILE Oc1nc(O)c2nc[nH]c2n1 C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +XANTHINE InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) C5H4N4O2 0 Marvin 26.1 7 2026-09-22 +XANTHINE InChIKey LRFVTYWOQMYALW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +XANTHINE-8-CARBOXYLATE SMILE Oc1nc(O)c2nc([nH]c2n1)C([O-])=O C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +XANTHINE-8-CARBOXYLATE InChI InChI=1S/C6H4N4O4/c11-4-1-2(9-6(14)10-4)8-3(7-1)5(12)13/h(H,12,13)(H3,7,8,9,10,11,14)/p-1 C6H3N4O4 -1 Marvin 26.1 7 2026-09-22 +XANTHINE-8-CARBOXYLATE InChIKey VRZJGNXBSRQZGM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +XANTHOAPHIN SMILE C[C@H]1O[C@H](C)c2c(O)c3C(=O)C[C@]4(O)O[C@@H]5[C@@H](C)O[C@H](C)c6c(O)c7C(=O)C[C@]8(O)O[C@H]1c2c1c8c7c(c56)c4c31 C30H26O10 0 Marvin 26.1 7 2026-09-22 +XANTHOAPHIN InChI InChI=1S/C30H26O10/c1-7-13-21-19-17-15(25(13)33)11(31)5-30(36)24(17)20-18-16(26(34)14-8(2)38-10(4)28(40-30)22(14)20)12(32)6-29(35,23(18)19)39-27(21)9(3)37-7/h7-10,27-28,33-36H,5-6H2,1-4H3/t7-,8-,9-,10-,27-,28-,29+,30+/m1/s1 C30H26O10 0 Marvin 26.1 7 2026-09-22 +XANTHOAPHIN InChIKey HNUPXDLGAHSVEQ-YSPTYUJLSA-N Marvin 26.1 7 2026-09-22 +XANTHOMMATIN SMILE [NH3+][C@@H](CC(=O)c1cccc2OC3=CC(=O)c4nc(cc([O-])c4C3=Nc12)C([O-])=O)C([O-])=O C20H11N3O8 -2 Marvin 26.1 7 2026-09-22 +XANTHOMMATIN InChI InChI=1S/C20H13N3O8/c21-8(19(27)28)4-10(24)7-2-1-3-13-16(7)23-18-14(31-13)6-12(26)17-15(18)11(25)5-9(22-17)20(29)30/h1-3,5-6,8H,4,21H2,(H,22,25)(H,27,28)(H,29,30)/p-2/t8-/m0/s1 C20H11N3O8 -2 Marvin 26.1 7 2026-09-22 +XANTHOMMATIN InChIKey QLAHWTNCEYYDRR-QMMMGPOBSA-L Marvin 26.1 7 2026-09-22 +XANTHOSINE SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H12N4O6 0 Marvin 26.1 7 2026-09-22 +XANTHOSINE InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 C10H12N4O6 0 Marvin 26.1 7 2026-09-22 +XANTHOSINE InChIKey UBORTCNDUKBEOP-UUOKFMHZSA-N Marvin 26.1 7 2026-09-22 +XANTHOSINE-5-PHOSPHATE SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O9P -2 Marvin 26.1 7 2026-09-22 +XANTHOSINE-5-PHOSPHATE InChI InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/p-2/t3-,5-,6-,9-/m1/s1 C10H11N4O9P -2 Marvin 26.1 7 2026-09-22 +XANTHOSINE-5-PHOSPHATE InChIKey DCTLYFZHFGENCW-UUOKFMHZSA-L Marvin 26.1 7 2026-09-22 +XANTHURENATE SMILE Oc1cccc2c(O)cc(nc12)C([O-])=O C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +XANTHURENATE InChI InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)/p-1 C10H6NO4 -1 Marvin 26.1 7 2026-09-22 +XANTHURENATE InChIKey FBZONXHGGPHHIY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +XCXC-proteins SMILE [O-]C(=O)[C@H](CS)NC(=O)[C@H]([*])NC(=O)[C@H](CS)NC(=O)[C@H]([*])NC(=O)[C@H]([*])[NH2+][*] C12H17N5O6R4S2 0 Marvin 26.1 7 2026-09-22 +XDP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-22 +XDP InChI InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/p-3/t3-,5-,6-,9-/m1/s1 C10H11N4O12P2 -3 Marvin 26.1 7 2026-09-22 +XDP InChIKey YMOPVQQBWLGDOD-UUOKFMHZSA-K Marvin 26.1 7 2026-09-22 +XLFG-Xyloglucans SMILE C[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)CO[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO[C@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C55H90O47R2 0 Marvin 26.1 7 2026-09-22 +XTP SMILE O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(O)nc(O)nc12 C10H11N4O15P3 -4 Marvin 26.1 7 2026-09-22 +XTP InChI 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CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[NH3+])OC([*])=O C22H43NO8PR 0 Marvin 26.1 7 2026-09-22 +a-1-palmitoyl-2-acyl-phosphatidylglycero SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC([*])=O C23H43O10PR -1 Marvin 26.1 7 2026-09-22 +a-1-palmitoyl-2-acyl-phosphatidylserine SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@H]([NH3+])C([O-])=O)OC([*])=O C23H42NO10PR -1 Marvin 26.1 7 2026-09-22 +a-1iNisup2sup-ethenoguanine-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)O[*])n1cnc2c1Nc1nccn1C2=O C12H11N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +a-2-oxoglutarate-dehydrogenase-E2-protei SMILE CCCCCCCC(=O)NCCCC[C@H]([NH2+][*])C(=O)C[*] C15H29N2O2R2 1 Marvin 26.1 7 2026-09-22 +a-26-diamino-4-oxo-5-formamidopyrimidine SMILE NC1=NC(N[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)=C(NC=O)C(=O)N1 C10H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +a-3-oxo-8-methyl-decanoyl-acp SMILE CCC(C)CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C25H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +a-5-alpha-deoxyadenosine-5-phosphate-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C15H19N5O14P3R2 -3 Marvin 26.1 7 2026-09-22 +a-5-deoxyribose-5-phosphate-DNA SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])([O-])=O)O1 C10H15O15P3R2 -4 Marvin 26.1 7 2026-09-22 +a-Cgs-linked-beta-12-glucan SMILE OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[*])[C@@H](O)[C@@H]1O C42H71O36R 0 Marvin 26.1 7 2026-09-22 +a-DNA-3-alpha-beta-unsaturated-aldehyde SMILE O[C@@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])\C=C\C=O C10H14O11P2R2 -2 Marvin 26.1 7 2026-09-22 +a-DNA-3-deoxyribose-5-phosphate SMILE OC1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C10H16O12P2R2 -2 Marvin 26.1 7 2026-09-22 +a-DNA-methyl-phosphotriester SMILE COP(=O)(OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C11H17O14P3R4 -2 Marvin 26.1 7 2026-09-22 +a-DNA-nucleotide-3-phosphoglycolaldehyde SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OCC=O C7H10O10P2R2 -2 Marvin 26.1 7 2026-09-22 +a-DNA-nucleotide-3-phosphoglycolate SMILE [O-]C(=O)COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*] C7H9O11P2R2 -3 Marvin 26.1 7 2026-09-22 +a-DNA-phosphotriester SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C10H14O14P3R5 -2 Marvin 26.1 7 2026-09-22 +a-YedK-protein-L-cysteine SMILE [NH3+][C@@H](CS)C([*])=O C3H7NORS 1 Marvin 26.1 7 2026-09-22 +a-denuded-peptidoglycan SMILE C[C@@H](O[C@@H]1[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@H](C)C([O-])=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O C38H58N4O25R2 -2 Marvin 26.1 7 2026-09-22 +a-guanidinohydantoin-lesion-in-DNA SMILE NC(=[NH2+])NC1N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C19H28N5O21P4R4 -3 Marvin 26.1 7 2026-09-22 +a-hepta-acylated-core-oligosaccharide-li SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O[C@@H]5O[C@H]([C@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](OP([O-])([O-])=O)[C@H](O[C@H]6O[C@H](CO[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@H]7O[C@H](CO[C@H]8O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-22 +a-hepta-acylated-core-oligosaccharide-li InChI InChI=1S/C178H322N2O90P4/c1-8-15-22-29-36-43-45-46-48-55-62-68-75-82-122(198)244-103(78-71-64-57-50-39-32-25-18-11-4)85-120(196)179-127-157(253-125(201)84-102(188)77-70-63-56-49-38-31-24-17-10-3)133(207)117(249-166(127)270-274(236,237)238)99-240-165-128(180-121(197)86-104(79-72-65-58-51-40-33-26-19-12-5)245-123(199)81-74-67-60-53-42-35-28-21-14-7)158(254-126(202)87-105(80-73-66-59-52-41-34-27-20-13-6)246-124(200)83-76-69-61-54-47-44-37-30-23-16-9-2)156(267-271(227,228)229)119(252-165)101-243-177(175(223)224)89-113(264-178(176(225)226)88-106(189)129(203)151(265-178)109(192)92-183)155(154(266-177)111(194)94-185)259-172-147(221)160(163(268-272(230,231)232)152(257-172)110(193)93-184)262-173-148(222)161(164(269-273(233,234)235)153(258-173)112(195)97-239-168-143(217)137(211)140(214)149(255-168)107(190)90-181)261-171-146(220)159(134(208)118(251-171)100-241-167-142(216)135(209)130(204)114(95-186)247-167)260-174-162(139(213)131(205)115(96-187)248-174)263-170-145(219)136(210)132(206)116(250-170)98-242-169-144(218)138(212)141(215)150(256-169)108(191)91-182/h102-119,127-174,181-195,203-222H,8-101H2,1-7H3,(H,179,196)(H,180,197)(H,223,224)(H,225,226)(H2,227,228,229)(H2,230,231,232)(H2,233,234,235)(H2,236,237,238)/p-12/t102-,103-,104-,105-,106-,107+,108+,109-,110+,111-,112-,113-,114-,115-,116-,117-,118-,119-,127-,128-,129-,130+,131-,132-,133-,134-,135+,136+,137+,138+,139+,140+,141+,142-,143+,144+,145-,146-,147+,148+,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159+,160-,161-,162-,163-,164-,165-,166-,167+,168+,169+,170-,171-,172-,173+,174-,177-,178-/m1/s1 C178H310N2O90P4 -12 Marvin 26.1 7 2026-09-22 +a-hepta-acylated-core-oligosaccharide-li InChIKey HBSJMYYJOHZZNK-YCGRLTLFSA-B Marvin 26.1 7 2026-09-22 +a-long-chain-alcohol SMILE OC[*] CH3OR 0 Marvin 26.1 7 2026-09-22 +a-mature-triacylated-lipoprotein SMILE [*]C(=O)N[C@@H](CSC[C@@H](COC([*])=O)OC([*])=O)C([*])=O C9H9NO6R4S 0 Marvin 26.1 7 2026-09-22 +a-murein-lipoprotein SMILE [NH3+]CCCC[C@H](NC(=O)[C@H]([*])[NH2+][*])C([O-])=O C8H16N3O3R2 1 Marvin 26.1 7 2026-09-22 +a-pyruvate-dehydrogenase-E2-protein-Nsup SMILE CCCCCCCC(=O)NCCCCC([NH2+][*])C(=O)C[*] C15H29N2O2R2 1 Marvin 26.1 7 2026-09-22 +a-radical-of-luteolin-7-iOi-diglucuronid SMILE [O]c1ccc(cc1[O-])C1=CC(=O)c2c([O-])cc(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C([O-])=O)cc2O1 C27H21O18 -4 Marvin 26.1 7 2026-09-22 +a-radical-of-luteolin-7-iOi-diglucuronid InChI InChI=1S/C27H25O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-27,29-30,32-36H,(H,37,38)(H,39,40)/p-4/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27?/m0/s1 C27H21O18 -4 Marvin 26.1 7 2026-09-22 +a-radical-of-luteolin-7-iOi-diglucuronid InChIKey GBZWMUPVORAWBY-HBUFFLJYSA-J Marvin 26.1 7 2026-09-22 +a-reduced-DsbA-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +a-reduced-DsbC-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +a-reduced-DsbD-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +a-reduced-DsbG-protein SMILE SC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC(=O)[C@H](CS)[NH2+][*])C([*])=O C10H15N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +a-reduced-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +a-reduced-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -2 Marvin 26.1 7 2026-09-22 +a-single-stranded-DNA-YedK-thiazolidine- SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC1NC(CS1)C([*])=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C18H26NO20P4R5S -4 Marvin 26.1 7 2026-09-22 +a-single-stranded-DNA-with-ring-opened-a SMILE O[C@H](COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[*])[C@H](CC=O)OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C15H22O20P4R4 -4 Marvin 26.1 7 2026-09-22 +a-spiroiminodihydantoin-lesion-in-DNA SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C(=O)NC(=O)C11NC(=N)NC1=O C20H25N5O22P4R4 -4 Marvin 26.1 7 2026-09-22 +a-succinylated-cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)CCC([O-])=O)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C116H186O96 -2 Marvin 26.1 7 2026-09-22 +a-succinylated-cyclic-beta-12-glucan InChI InChI=1S/C116H188O96/c117-5-23-45(139)63(157)81-99(177-23)195-82-64(158)46(140)24(6-118)178-100(82)197-85-67(161)49(143)27(9-121)181-103(85)201-89-71(165)53(147)31(13-125)185-107(89)205-93-75(169)57(151)35(17-129)189-111(93)209-97-79(173)61(155)39(21-175-43(137)3-1-41(133)134)193-115(97)212-96-78(172)60(154)38(20-132)192-114(96)208-92-74(168)56(150)34(16-128)188-110(92)204-88-70(164)52(146)30(12-124)184-106(88)200-84-66(160)48(142)26(8-120)180-102(84)198-86-68(162)50(144)28(10-122)182-104(86)202-90-72(166)54(148)32(14-126)186-108(90)206-94-76(170)58(152)36(18-130)190-112(94)210-98-80(174)62(156)40(22-176-44(138)4-2-42(135)136)194-116(98)211-95-77(171)59(153)37(19-131)191-113(95)207-91-73(167)55(149)33(15-127)187-109(91)203-87-69(163)51(145)29(11-123)183-105(87)199-83-65(159)47(141)25(7-119)179-101(83)196-81/h23-40,45-132,139-174H,1-22H2,(H,133,134)(H,135,136)/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+/m1/s1 C116H186O96 -2 Marvin 26.1 7 2026-09-22 +a-succinylated-cyclic-beta-12-glucan InChIKey UFDDGLSEXYUXOR-FEDVYDQVSA-L Marvin 26.1 7 2026-09-22 +a-thymine-glycol-in-DNA SMILE CC1(O)C(O)N([C@H]2C[C@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])C[C@@H]3OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]3C[C@H]([*])O[C@@H]3COP([O-])(=O)O[*])O2)C(=O)NC1=O C20H28N2O23P4R4 -4 Marvin 26.1 7 2026-09-22 +a-thymine-in-DNA SMILE CC1=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)NC1=O C10H12N2O11P2R2 -2 Marvin 26.1 7 2026-09-22 +a-uracil-in-DNA-I SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*])N1C=CC(=O)NC1=O C19H24N2O21P4R4 -4 Marvin 26.1 7 2026-09-22 +a-urea-lesion-in-DNA SMILE NC(=O)N[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C16H24N2O20P4R4 -4 Marvin 26.1 7 2026-09-22 +aNeuAc-23-bGal-13-bGlcNAC-R SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]3NC(C)=O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C25H40N2O19R -1 Marvin 26.1 7 2026-09-22 +agmatinylcytidine34-tRNA-Ile2 SMILE NC(=[NH2+])NCCCCNC1=[NH+]C(=N)C=CN1[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C14H25N7O10P2R2 0 Marvin 26.1 7 2026-09-22 +alkenyl-glucosinolate SMILE OC[C@H]1O[C@@H](S\C([*]C=C)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H14NO9RS2 -1 Marvin 26.1 7 2026-09-22 +alpha-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8R3S2 -1 Marvin 26.1 7 2026-09-22 +alpha-C-phycoerythrins-PEB84 SMILE CC(SC[C@H]([NH2+][*])C([*])=O)C1=C(C)C(=O)N[C@H]1Cc1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +alpha-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H34O25R2S2 -2 Marvin 26.1 7 2026-09-22 +alpha-D-Man-13-beta-D-Man-R SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[*])[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O C12H21O11R 0 Marvin 26.1 7 2026-09-22 +alpha-N-Peptidyl-LGlutamate SMILE [O-]C(=O)CC[C@H]([NH2+][*])C([O-])=O C5H7NO4R -1 Marvin 26.1 7 2026-09-22 +alpha-Phycoerythrocyanins SMILE CCC1=C(C)C(NC1=O)=CC1=N\C(=C/c2[nH]c(C[C@@H]3NC(=O)C(C)=C3C(C)SC[C@H]([NH2+][*])C([*])=O)c(C)c2CCC([O-])=O)C(CCC([O-])=O)=C1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +alpha-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O C52H99OR 0 Marvin 26.1 7 2026-09-22 +an-HPr-L-serine SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +an-Nsup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +an-Nsup1sup-methyladenine-in-DNA SMILE CN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C11H14N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +an-Nsup3sup-methylcytosine-in-DNA SMILE C[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C10H14N3O10P2R2 -1 Marvin 26.1 7 2026-09-22 +an-alpha-deoxyadenosine-in-DNA SMILE Nc1[nH+]cnc2n(cnc12)[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C20H26N5O19P4R4 -3 Marvin 26.1 7 2026-09-22 +an-iNisup1sup-ethyladenine-in-DNA SMILE CCN1C=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=[NH2+] C12H16N5O9P2R2 -1 Marvin 26.1 7 2026-09-22 +an-iNisup1sup-methylguanine-in-DNA SMILE CN1C(N)=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +an-iNisup3sup-ethylcytosine-in-DNA SMILE CC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C11H16N3O10P2R2 -1 Marvin 26.1 7 2026-09-22 +an-iNisup3sup-methylthymine-in-DNA SMILE CN1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O1 C11H14N2O11P2R2 -2 Marvin 26.1 7 2026-09-22 +an-oxanine-in-DNA SMILE NC1=Nc2c(ncn2[C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C(=O)O1 C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +an-oxidized-DsbA-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +an-oxidized-DsbB-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +an-oxidized-DsbC-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +an-oxidized-DsbD-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +an-oxidized-DsbG-protein SMILE [*][NH2+][C@H]1CSSC[C@H](NC(=O)[C@H]([*])NC(=O)[C@H]([*])NC1=O)C([*])=O C10H13N4O4R4S2 1 Marvin 26.1 7 2026-09-22 +an-oxidized-NrfB-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +an-oxidized-TorC-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +an-oxidized-TorY-protein SMILE CC(S[*])c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S[*])c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H32FeN4O4R2S2 -1 Marvin 26.1 7 2026-09-22 +anthocyanidin-3-coum-rham-gluc-5-gluc SMILE C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc([O-])cc4[o+]c3-c3cc([*])c(O)c([*])c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)cc1 C42H44O21R2 0 Marvin 26.1 7 2026-09-22 +anthraniloyl-PqsD SMILE Nc1ccccc1C(=O)SC[C@H]([NH2+][*])C([*])=O C10H11N2O2R2S 1 Marvin 26.1 7 2026-09-22 +apo-ACP SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-ArmB SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-Bmp1 SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-Peptidyl-carrier-proteins SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-PigG SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-PigH SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-PltL SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +apo-malonate-decarboxylases SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 2026-09-22 +b-D-mannosyl-R SMILE OC[C@H]1O[C@@H](OC([*])[C@H]([NH2+][*])C([*])=O)[C@@H](O)[C@@H](O)[C@@H]1O C9H15NO7R3 1 Marvin 26.1 7 2026-09-22 +b-Hydroxy-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H46N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +b-Keto-cis-D5-dodecenoyl-ACPs SMILE CCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C26H44N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +bDGal-14-RGI SMILE C[C@@H]1O[C@@H](O[*])[C@H](O[C@H]2O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@H]4O[C@@H]([C@H](O[C@@H]5O[C@@H](C)[C@H](O[*])[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)C([O-])=O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C36H54O30R2 -2 Marvin 26.1 7 2026-09-22 +bGalNAc-13-bGlucNAc-14-GlcA-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C36H56N3O30PR3 -1 Marvin 26.1 7 2026-09-22 +bGalNAc-13-bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2CO)[C@@H]1NC(C)=O C25H41N3O17R3 1 Marvin 26.1 7 2026-09-22 +bGalNAc-13-bGlucNAc-14-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])([O-])=O)[C@@H]1NC(C)=O C25H40N3O20PR3 -1 Marvin 26.1 7 2026-09-22 +bGalNAc-13-bGlucNAc-14-Xyl-Man6P-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]2COP([O-])(=O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1NC(C)=O C30H49N3O24PR3 0 Marvin 26.1 7 2026-09-22 +bGlucNAc-14-Man-R SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]([*])[C@H]([NH2+][*])C([*])=O)O[C@@H]1CO C17H28N2O12R3 1 Marvin 26.1 7 2026-09-22 +beta-1-3-Galactans SMILE OC[C@H]1O[C@@H](O[*])[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[*])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C30H50O26R2 0 Marvin 26.1 7 2026-09-22 +beta-1-4-Galactan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O[*] C36H60O31R2 0 Marvin 26.1 7 2026-09-22 +beta-1-6-Galactan SMILE O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[*])[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)O[C@@H](O[*])[C@@H]1O C36H60O31R2 0 Marvin 26.1 7 2026-09-22 +beta-Acetylgalactosaminides SMILE CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)OC1O[*] C8H14NO6R 0 Marvin 26.1 7 2026-09-22 +beta-C-phycoerythrins-PEB-48-59 SMILE CC1SC[C@H](N[*])C(=O)[*][NH2+][C@@H](CSC(C)C2=C(C)[C@@H](CC3=N\C(=C/c4[nH]c(C[C@@H]5NC(=O)C(C)=C15)c(C)c4CCC([O-])=O)C(CCC([O-])=O)=C3C)NC2=O)C([*])=O C39H47N6O8R3S2 -1 Marvin 26.1 7 2026-09-22 +beta-C-phycoerythrins-PEB84 SMILE C[C@@H](SC[C@H]([NH2+][*])C([*])=O)C1[C@@H](C)C(=O)N\C1=C/c1[nH]c(\C=C2/N=C(C[C@H]3NC(=O)C(C=C)=C3C)C(C)=C2CCC([O-])=O)c(CCC([O-])=O)c1C C36H42N5O7R2S -1 Marvin 26.1 7 2026-09-22 +beta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)[C@@H]2O)O3)[C@H](O)[C@@H](O[*])[C@H]1O C24H36O19R2 0 Marvin 26.1 7 2026-09-22 +beta-Gal-13-alpha-GalNac-R SMILE CC(=O)N[C@H]1[C@@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +beta-Gal-13-beta-Gal-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[*])[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H21O11R 0 Marvin 26.1 7 2026-09-22 +beta-Gal-13-beta-GalNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +beta-Gal-13-beta-GlcNac-R SMILE CC(=O)N[C@H]1[C@H](O[*])O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O C14H24NO11R 0 Marvin 26.1 7 2026-09-22 +beta-Gal-14-beta-Glc-R SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[*])O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O C12H21O11R 0 Marvin 26.1 7 2026-09-22 +biotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O C32H54N8O6R4S2 2 Marvin 26.1 7 2026-09-22 +brassicasteryl-glucosides SMILE CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H45OR 0 Marvin 26.1 7 2026-09-22 +campesteryl-glucosides SMILE CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)O[*] C28H47OR 0 Marvin 26.1 7 2026-09-22 +carbo-me-ur-34-tRNA SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2R2 -3 Marvin 26.1 7 2026-09-22 +carboxybiotin-L-lysine-in-BCCP-dimers SMILE [*][NH2+][C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C([*])=O.[O-]C(=O)N1[C@H]2CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH2+][*])C([*])=O)[C@H]2NC1=O C33H53N8O8R4S2 1 Marvin 26.1 7 2026-09-22 +cis-14-isoprene SMILE C\C(C[*])=C\CC\C(C)=C/CC\C(C)=C/C[*] C15H24R2 0 Marvin 26.1 7 2026-09-22 +cis-19-CP-37-Mex-38-Me-C59-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-21-CP-39-keto-40-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-5-enoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC\C=C/[*] C27H40N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +cis-D19-37-MOH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C72H138N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-D19-37-OH-38-Me-C57-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C71H136N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-D21-39-OH-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-D21-39-oxo-40-Me-C59-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C73H138N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-19-31-dicyclopropyl-C52-ACPs SMILE CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D11-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D13-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-33-3-hydroxyC52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-33-3-oxo-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D15-33-C52-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H124N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-29-3-hydroxyC48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-29-3-oxo-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-29-C48-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H116N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-35-3-hydroxyC54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-35-3-oxo-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D17-35-C54-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H128N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-31-3-hydroxyC50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-31-3-oxo-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-31-C50-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H120N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-37-3-hydroxyC56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-37-3-oxo-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D19-37-C56-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H132N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D21-39-3-hydroxyC58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D21-39-3-oxo-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D21-39-C58-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H136N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D3-15-C34-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D3-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-17-3-hydroxyC36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-17-3-oxo-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-17-C36-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-23-3-hydroxyC42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-23-3-oxo-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D5-23-C42-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H104N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-19-3-hydroxyC38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-19-3-oxo-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-19-C38-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-25-3-hydroxyC44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-25-3-oxo-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D7-25-C44-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H108N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-21-3-hydroxyC40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-21-3-oxo-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-21-C40-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-27-3-hydroxyC46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-27-3-oxo-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-cis-D9-27-C46-2-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H112N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta11-3-hydroxymelissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta11-3-oxo-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H82N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta13-3-hydroxylacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta13-3-oxo-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H86N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta15-3-hydroxygheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta15-3-oxo-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H90N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta17-3-hydroxyC36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta17-3-oxo-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H94N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta19-3-hydroxyC38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta19-3-oxo-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H98N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta21-3-hydroxyC40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H102N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta21-3-oxo-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta3-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta5-3-hydroxylignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta5-3-oxo-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta7-3-hydroxycerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta7-3-oxo-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H74N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta9-3-hydroxymontanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta9-3-oxo-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +cis-delta9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H78N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cis-keto-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC([*])=O C60H115O2R 0 Marvin 26.1 7 2026-09-22 +cis-methoxy-meroacyl-pks13 SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC([*])=O)OC C59H115O2R 0 Marvin 26.1 7 2026-09-22 +cis-vaccen-2-enoyl-ACPs SMILE CCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +cmnm5se2u-in-tRNA34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=[Se] C12H15N3O13P2R2Se -2 Marvin 26.1 7 2026-09-22 +coumestans SMILE [*]c1c([*])c([*])c2-c3oc4c([*])c([*])c([*])c([*])c4c3C([*])([*])Oc2c1[*] C15O2R10 0 Marvin 26.1 7 2026-09-22 +cyclic-beta-12-glucan SMILE OC[C@H]1O[C@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H]2[C@@H](O)[C@@H]1O C108H180O90 0 Marvin 26.1 7 2026-09-22 +cyclic-beta-12-glucan InChI 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C108H180O90 0 Marvin 26.1 7 2026-09-22 +cyclic-beta-12-glucan InChIKey WFKBCEWQWUJDDB-GVOKISLUSA-N Marvin 26.1 7 2026-09-22 +cystine SMILE [NH3+]C(CSSCC([NH3+])C([O-])=O)C([O-])=O C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +cystine InChI InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) C6H12N2O4S2 0 Marvin 26.1 7 2026-09-22 +cystine InChIKey LEVWYRKDKASIDU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +diacyl-3-Glc-16-Glc-16-Glc-glycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C23H36O20R2 0 Marvin 26.1 7 2026-09-22 +diacyl-3-O-glucl-1-6-gluc-sn-glycerol SMILE OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](COC([*])=O)OC([*])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C17H26O15R2 0 Marvin 26.1 7 2026-09-22 +dihomogammalinolenoyl-2-enoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H56N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +dihomogammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H58N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +docosanoyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H68N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +dsRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*].O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C30H42O38P6R10 -6 Marvin 26.1 7 2026-09-22 +eEF-2-Histidines SMILE [*][NH2+][C@@H](Cc1c[nH]c[nH+]1)C([*])=O C6H9N3OR2 2 Marvin 26.1 7 2026-09-22 +epoxides SMILE [*]C1([*])OC1([*])[*] C2OR4 0 Marvin 26.1 7 2026-09-22 +epoxy-11-methyl-octadecadienoate-lipid SMILE CCCCCc1cc(C)c(CCCCCCCCC([*])=O)o1 C19H31O2R 0 Marvin 26.1 7 2026-09-22 +ferricytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R 0 Marvin 26.1 7 2026-09-22 +ferrocytochrome-B6 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -2 Marvin 26.1 7 2026-09-22 +fragments-of-polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33R2 -4 Marvin 26.1 7 2026-09-22 +galactosylceramide-sulfate SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)NC([*])=O C25H45NO11RS -1 Marvin 26.1 7 2026-09-22 +gammalinolenoyl-acp SMILE CCCCC\C=C/C\C=C/C\C=C/CCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H54N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +glycols SMILE OC([*])([*])C(O)([*])[*] C2H2O2R4 0 Marvin 26.1 7 2026-09-22 +glycyl-SfmB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[NH3+] C16H30N4O9PR2S 1 Marvin 26.1 7 2026-09-22 +glycyl-tRNAAla SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OC(=O)C[NH3+])n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)[C@H]1O C30H38N12O22P3R -2 Marvin 26.1 7 2026-09-22 +guanosine-34-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +holo-ACP SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Alanyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-CmlP-Peptidyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Cysteinyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Cysteinyl-PCP-AprH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-DON-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Glutamyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Glycyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-L-Lysyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-L-Threonyl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Peptidyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Prolyl-carrier-proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-SAM-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-Seryl-Carrier-Proteins SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +holo-VibB SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 +hydroxy-phthioceranyl-PKS2 SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]([*])[C@@H]([*])[C@H]([*])CC[*])C[C@H](C)C[C@H](C)C[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PR6S 0 Marvin 26.1 7 2026-09-22 +hydroxyphenyl-thiazolinyl-PchE SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CSC(=N1)c1ccccc1O C24H33N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 +i-Antigens SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[*] C28H47N2O21R 0 Marvin 26.1 7 2026-09-22 +iota-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H32O31R2S4 -4 Marvin 26.1 7 2026-09-22 +javose SMILE CO[C@H]1C(O)O[C@H](C)[C@@H](O)[C@H]1O C7H14O5 0 Marvin 26.1 7 2026-09-22 +javose InChI InChI=1S/C7H14O5/c1-3-4(8)5(9)6(11-2)7(10)12-3/h3-10H,1-2H3/t3-,4-,5-,6-,7?/m1/s1 C7H14O5 0 Marvin 26.1 7 2026-09-22 +javose InChIKey YLAMTMNJXPWCQN-YDEIVXIUSA-N Marvin 26.1 7 2026-09-22 +kappa-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](O)[C@@H](O[*])O5)O[C@H](CO)[C@@H]2OS([O-])(=O)=O)O3)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O25R2S2 -2 Marvin 26.1 7 2026-09-22 +long-chain-fatty-acyl-MAS SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCC[*] C27H49N3O9PR3S 0 Marvin 26.1 7 2026-09-22 +m7G5-pppAm-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C22H29N10O20P4R -2 Marvin 26.1 7 2026-09-22 +m7G5-pppAmACA-mRNAs SMILE CO[C@@H]1[C@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)N2C=CC(N)=NC2=O)n2cnc3c(N)[nH+]cnc23)[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)O[C@H]1n1cnc2c(N)[nH+]cnc12 C51H63N23O38P7R -4 Marvin 26.1 7 2026-09-22 +m7G5-pppR-mRNAs SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@@H](O)[C@H]2O)c2N=C(N)NC(=O)c12 C16H22N5O20P4R2 -3 Marvin 26.1 7 2026-09-22 +m7G5-pppRm-R-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H]1OP([O-])(=O)O[*] C22H31N5O26P5R3 -4 Marvin 26.1 7 2026-09-22 +m7G5-pppRm-Rm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3c[n+](C)c4c3N=C(N)NC4=O)O[C@@H]([*])[C@@H]2OC)[C@H]1OP([O-])(=O)O[*] C23H33N5O26P5R3 -4 Marvin 26.1 7 2026-09-22 +m7G5-pppRm-mRNAs SMILE CO[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@H]1OP([O-])(=O)O[*] C17H24N5O20P4R2 -3 Marvin 26.1 7 2026-09-22 +m7G5-pppm6Am-mRNAs SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c[n+](C)c3c2N=C(N)NC3=O)[C@@H](OP([O-])(=O)O[*])[C@H]1OC C23H30N10O20P4R -3 Marvin 26.1 7 2026-09-22 +mNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +mRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +mRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +mRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-Uracils SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +mRNAs-with-5-diphosphate SMILE OP([O-])(=O)OP([O-])(=O)O[*] HO7P2R -2 Marvin 26.1 7 2026-09-22 +mRNAs-with-5-monophosphate SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +mRNAs-with-5-triphosphate SMILE OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)O[*] HO10P3R -3 Marvin 26.1 7 2026-09-22 +malonyl-PigH SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +malonyl-RedN SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC([O-])=O C17H27N3O11PR2S -1 Marvin 26.1 7 2026-09-22 +mcm5s2U-34-tRNA SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C12H14N2O13P2R2S -2 Marvin 26.1 7 2026-09-22 +mcmo5U34m-tRNA SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(OCC(=O)OC)C(=O)NC1=O C13H16N2O15P2R2 -2 Marvin 26.1 7 2026-09-22 +medium-Chain-Trans-23-Dehydroacyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC[*] C27H40N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +methanofuran-d SMILE [NH3+]Cc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C(O)CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)co1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-22 +methanofuran-d InChI InChI=1S/C49H67N9O23/c50-22-28-21-26(24-81-28)23-80-27-3-1-25(2-4-27)19-20-52-36(59)13-6-30(44(68)69)54-38(61)15-8-32(46(72)73)56-40(63)17-10-34(48(76)77)58-42(65)18-11-35(49(78)79)57-41(64)16-9-33(47(74)75)55-39(62)14-7-31(45(70)71)53-37(60)12-5-29(51)43(66)67/h1-4,21,24,29-35H,5-20,22-23,50-51H2,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H,76,77)(H,78,79)/p-11/t29-,30-,31-,32-,33-,34-,35-/m0/s1 C49H56N9O23 -11 Marvin 26.1 7 2026-09-22 +methanofuran-d InChIKey SVNKGCXYEYYHLT-POFDKVPJSA-C Marvin 26.1 7 2026-09-22 +mnm5GeS2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(SC\C=C(/C)CCC=C(C)C)=NC1=O C21H32N3O11P2R2S -1 Marvin 26.1 7 2026-09-22 +mnm5SeP2U SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C([Se]P([O-])([O-])=O)=NC1=O C11H15N3O14P3R2Se -3 Marvin 26.1 7 2026-09-22 +mu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H36O33R2S4 -4 Marvin 26.1 7 2026-09-22 +mycocerosyl-MAS SMILE C[C@@H](C[C@@H](C)C[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C[C@H]([*])CCCCCCCCCCCCC[*] C38H70N3O9PR4S 0 Marvin 26.1 7 2026-09-22 +n-Acetyl-n-2-keto-compounds SMILE CC(=O)[C@@H]([*])CC([*])=O C5H6O2R2 0 Marvin 26.1 7 2026-09-22 +n-Alkanals SMILE [*]CCC=O C3H5OR 0 Marvin 26.1 7 2026-09-22 +n-methylthioalkylhydroximate SMILE CS[*]CC\C(S)=N\O C4H9NORS2 0 Marvin 26.1 7 2026-09-22 +nu-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@H](O)[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O[C@@H]4COS([O-])(=O)=O)O[C@H](CO)[C@@H]3OS([O-])(=O)=O)O[C@@H]2COS([O-])(=O)=O)[C@H](O)[C@@H](O[*])[C@H]1OS([O-])(=O)=O C24H34O39R2S6 -6 Marvin 26.1 7 2026-09-22 +omega-hydroxyalkyl-glucosinolates SMILE OC[C@H]1O[C@@H](S\C(CC[*]O)=N/OS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O C9H16NO10RS2 -1 Marvin 26.1 7 2026-09-22 +omega-methylsulfinylalkylglucosinolate SMILE CS(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO10RS3 -1 Marvin 26.1 7 2026-09-22 +omega-methylsulfonylalkylglucosinolate SMILE CS(=O)(=O)[*]CC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C10H18NO11RS3 -1 Marvin 26.1 7 2026-09-22 +orsellinoyl-PKS SMILE Cc1cc(O)cc(O)c1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C22H32N3O11PR2S 0 Marvin 26.1 7 2026-09-22 +p-his-tRNAS SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])([O-])=O)[C@H]1OP([O-])(=O)O[*] C5H7O10P2R2 -3 Marvin 26.1 7 2026-09-22 +pABA-synthase-L-tyrosine SMILE Oc1ccc(C[C@H]([NH2+][*])C([*])=O)cc1 C9H10NO2R2 1 Marvin 26.1 7 2026-09-22 +pABA-synthase-glycine SMILE [*][NH2+]CC([*])=O C2H4NOR2 1 Marvin 26.1 7 2026-09-22 +pGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H18N5O17P3R2 -4 Marvin 26.1 7 2026-09-22 +pNAPE SMILE [O-]P(=O)(OCCNC([*])=O)OC[C@@H](CO\C=C\[*])OC([*])=O C9H12NO8PR3 -1 Marvin 26.1 7 2026-09-22 +phenolcarboxyphthiodiolenone-PpsAE-PKS SMILE CC(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(=O)C(\C)=C\CCC[C@@H](O)C[C@H](O)CCCCCCCCCCCCCCCCc1ccc(O)cc1 C49H82N3O13PR2S 0 Marvin 26.1 7 2026-09-22 +phosphoethanolamine-cellulose SMILE [NH3+]CCOP([O-])(=O)OC[C@H]1O[C@@H]([*])[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COP([O-])(=O)OCC[NH3+])[C@@H](O[C@@H]3O[C@H](CO)[C@@H]([*])[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O C28H52N2O25P2R2 0 Marvin 26.1 7 2026-09-22 +pinolenoyl-lipid SMILE CCCCC\C=C/C\C=C/CC\C=C/CCCC([*])=O C18H29OR 0 Marvin 26.1 7 2026-09-22 +piperidine-3-carboxylate SMILE [O-]C(=O)C1CCC[NH2+]C1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 +piperidine-3-carboxylate InChI InChI=1S/C6H11NO2/c8-6(9)5-2-1-3-7-4-5/h5,7H,1-4H2,(H,8,9) C6H11NO2 0 Marvin 26.1 7 2026-09-22 +piperidine-3-carboxylate InChIKey XJLSEXAGTJCILF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +polysialic-acid SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[*])(O[C@H]1[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@@H](CO)O[*])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O C44H64N4O33R2 -4 Marvin 26.1 7 2026-09-22 +pppAACA-mRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]3O)n3cnc4c(N)ncnc34)O[C@H]([C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([*])=O)n2cnc3c(N)ncnc23)[C@H]1O C39H45N18O34P7R -7 Marvin 26.1 7 2026-09-22 +pppGp-his-tRNAs SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)[C@@H](OP([O-])(=O)OC[C@H]3O[C@@H]([*])[C@H](O)[C@@H]3OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C15H19N5O23P5R2 -5 Marvin 26.1 7 2026-09-22 +protein-L-glutamate-O4-methyl-ester SMILE COC(=O)CC[C@H]([NH2+][*])C([*])=O C6H10NO3R2 1 Marvin 26.1 7 2026-09-22 +pyruvate-dehydrogenase-E2-lipoyl-carrier SMILE [NH3+]CCCCC([NH2+][*])C(=O)C[*] C7H16N2OR2 2 Marvin 26.1 7 2026-09-22 +pyruvate-water-dikinase SMILE O[*] HOR 0 Marvin 26.1 7 2026-09-22 +pyruvate-water-dikinase-P SMILE OP([O-])(=O)O[*] HO4PR -1 Marvin 26.1 7 2026-09-22 +rRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +rRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +rRNA-Containing-2-O-Methylguanosine SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=C(N)NC2=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-Uracil SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +rRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +s-Triazines SMILE c1ncncn1 C3H3N3 0 Marvin 26.1 7 2026-09-22 +s-Triazines InChI InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H C3H3N3 0 Marvin 26.1 7 2026-09-22 +s-Triazines InChIKey JIHQDMXYYFUGFV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +sLc4Cer SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C56H95N3O31R -1 Marvin 26.1 7 2026-09-22 +sLea-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[*])[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23R -1 Marvin 26.1 7 2026-09-22 +sLex-Antigen SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[*])O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O C31H50N2O23R -1 Marvin 26.1 7 2026-09-22 +sialyl-28-sialyl-glycoside SMILE CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](C[C@H](O)[C@H]2NC(C)=O)(O[*])C([O-])=O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C22H33N2O17R -2 Marvin 26.1 7 2026-09-22 +snRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +solanapyrone-B SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-22 +solanapyrone-B InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-22 +solanapyrone-B InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +solanapyrone-E SMILE COC1=C(CO)C(=O)OC(=C1)C1C(C)C=CC2CCCCC12 C18H24O4 0 Marvin 26.1 7 2026-09-22 +solanapyrone-E InChI InChI=1S/C18H24O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-9,11-13,17,19H,3-6,10H2,1-2H3 C18H24O4 0 Marvin 26.1 7 2026-09-22 +solanapyrone-E InChIKey YJHFAFJKTXEFDR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +ssDNA-Apurinic-Apyrimidinic-Site SMILE O[C@H]1C[C@H](OP([O-])(=O)OC[C@H]2O[C@@H]([*])C[C@@H]2OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])O1 C15H22O20P4R4 -4 Marvin 26.1 7 2026-09-22 +ssDNA-DNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O C30H44O41P9R8 -9 Marvin 26.1 7 2026-09-22 +ssDNA-RNA-primer-hybrid SMILE [O-]P(=O)(O[*])OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*].O[C@@H]1[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O[C@H]1[*] C30H44O44P9R8 -9 Marvin 26.1 7 2026-09-22 +ssRNAs SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C15H21O22P4R5 -4 Marvin 26.1 7 2026-09-22 +stearoyl-MAS SMILE CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C32H60N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +stigmasteryl-ester-18-2 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2R 0 Marvin 26.1 7 2026-09-22 +stigmasteryl-esters-18-3 SMILE CC[C@H](\C=C\[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC([*])=O)C(C)C C30H47O2R 0 Marvin 26.1 7 2026-09-22 +tRNA-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2R2S -2 Marvin 26.1 7 2026-09-22 +tRNA-2-thiouridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=S C9H10N2O11P2R2S -2 Marvin 26.1 7 2026-09-22 +tRNA-2methyladenine-37 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-4-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=S)NC1=O C9H10N2O11P2R2S -2 Marvin 26.1 7 2026-09-22 +tRNA-Adenine-22 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Adenine-58 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Adenine-9 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Adenines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Adenosines SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Adenosines-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Arg-adenosine34 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Arg-inosine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-2-O-Methylcytidines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(N)=NC1=O C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-2-O-Methylguanosine SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-2-O-Methyluridines SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-5-Methylcytosine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N=C1N C10H13N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-5AminoMe-2-ThioUrdines SMILE [NH3+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C10H14N3O11P2R2S -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-5MeAminoMe-2-ThioU SMILE C[NH2+]CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=S)NC1=O C11H16N3O11P2R2S -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-6Isopentenyladenosine SMILE CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C15H19N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-MethylAdenine-22 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-MethylAdenine-58 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-MethylAdenine-9 SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-Methyladenine SMILE CN1C=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=[NH2+] C11H14N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-Methylguanine SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N1-Methylguanine-9 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-DiMeGua-26-DiMeGua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C24H30N10O18P3R2 -3 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Dimetgua-26-MeGua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[C@H]3[C@@H](O)[C@@H](O[C@@H]3COP([O-])(=O)O[*])n3cnc4c3N=C(NC4=O)N(C)C)[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C23H28N10O18P3R2 -3 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Dimethylgua-26-Gua27 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C22H26N10O18P3R2 -3 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Dimethylguanines SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Methylgua-26-Gua27 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP([O-])(=O)O[*])n3cnc4c3N=C(N)NC4=O)[C@H]2O)C(=O)N1 C21H24N10O18P3R2 -3 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Methylguanine SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Methylguanine-10 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Methylguanine-26 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-Methylguanine-6 SMILE CNC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-dimethylguanine-10 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N2-dimethylguanine-26 SMILE CN(C)C1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H15N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Containing-N7-Methylguanine-46 SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Cytosines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Dihydrouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1CCC(=O)NC1=O C9H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Epoxyqueuosines SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-Guanines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Guanosines SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Holder SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1O[*] C15H21O19P3R5 -3 Marvin 26.1 7 2026-09-22 +tRNA-Inosines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-N1-methylpseudouridine-54 SMILE CN1C=C([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-PreQ0 SMILE NC1=Nc2c(c(cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C#N)C(=O)N1 C12H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Pseudouridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Ribothymidines SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-Sec SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +tRNA-adenine-37 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C10H12N5O10P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-archaeosine SMILE NC(=[NH2+])c1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C12H15N6O11P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-containing-5-2-Meoxy-2-OxEt-uridine SMILE COC(=O)CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C12H14N2O14P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-5-CarbMeAminome-2-ThioU SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=S C12H15N3O13P2R2S -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-5-CarbMeAminome-2-methUr SMILE CO[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C13H17N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-5-CarbMeAminome-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(C[NH2+]CC([O-])=O)C(=O)NC1=O C12H15N3O14P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-5-taurinomethyluridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=O C12H16N3O15P2R2S -3 Marvin 26.1 7 2026-09-22 +tRNA-containing-5Me-uridine SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-5Me-uridine54 SMILE CC1=CN([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)NC1=O C10H12N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-containing-CarbMe-uridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(CC([O-])=O)C(=O)NC1=O C11H11N2O14P2R2 -3 Marvin 26.1 7 2026-09-22 +tRNA-guanosine18 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C10H11N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-ms2io6A37-trans SMILE CSc1nc2n(cnc2c(NC\C=C(/C)CO)[nH+]1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C16H22N5O11P2R2S -1 Marvin 26.1 7 2026-09-22 +tRNA-precursors SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine-31 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-pseudouridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1C1=CNC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine-38-39 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine-38-40 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine13 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine32 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine34 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine35 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine55 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridine65 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-uridines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNA-with-5-taurinomethyl-2-thiouridine SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=C(NCCCS([O-])(=O)=O)C(=O)NC1=S C12H16N3O14P2R2S2 -3 Marvin 26.1 7 2026-09-22 +tRNA-with-7-aminomethyl-7-deazaguanine SMILE NC1=Nc2c(c(C[NH3+])cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C12H16N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNA-with-uridine-54 SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1N1C=CC(=O)NC1=O C9H10N2O12P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-Containing-4-demethylwyosine-37 SMILE Cc1cn2c(Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C2=O)n1 C13H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-Containing-N1-Methylguanine-37 SMILE CN1C(N)=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C1=O C11H13N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-Containing-isowyosine-37 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1C C14H15N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-Containing-methylwyosine-37 SMILE CN1c2nc(C)c(C)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C15H17N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-Containing-wyosine-37 SMILE CN1c2nc(C)cn2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C14H15N5O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAPhe-wybutosine SMILE COC(=O)N[C@@H](CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12)C(=O)OC C21H26N6O15P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAs SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +tRNAs-Asp-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNAs-Containing-N6-Methyladenine SMILE CNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C11H13N5O10P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAs-Hypoxanthines SMILE O[C@@H]1[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O[C@H]1n1cnc2c1N=CNC2=O C10H10N4O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAs-containing-epoxy-quenosine SMILE NC1=Nc2c(c(C[NH2+]C3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O14P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNAs-with-CCA SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 +tRNAs-with-N7-methyl-guanine SMILE C[n+]1cn([C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)c2N=C(N)NC(=O)c12 C11H14N5O11P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNAs-with-cytidines SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]1O C9H11N3O11P2R2 -2 Marvin 26.1 7 2026-09-22 +tRNAs-with-glutamylated-queuosine SMILE NC1=Nc2c(c(CNC3C=C[C@H]([NH2+][C@@H](CCC([O-])=O)C([O-])=O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C22H27N6O16P2R2 -3 Marvin 26.1 7 2026-09-22 +tRNAs-with-queuine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2R2 -1 Marvin 26.1 7 2026-09-22 +tRNAs-with-queuosine SMILE NC1=Nc2c(c(C[NH2+]C3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]2O)C(=O)N1 C17H22N5O13P2R2 -1 Marvin 26.1 7 2026-09-22 +theta-Carrageenan SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@@H](OS([O-])(=O)=O)[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5CO[C@@H]4[C@@H](OS([O-])(=O)=O)[C@@H](O[*])O5)[C@@H]2OS([O-])(=O)=O)O3)[C@H](OS([O-])(=O)=O)[C@@H](O[*])[C@H]1O C24H32O31R2S4 -4 Marvin 26.1 7 2026-09-22 +trans-18-CP-37-Mex-38-Me-C60-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C74H142N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-2-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\C\C=C/[*] C27H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +trans-20-CP-22-Me-39-keto-40-Me-C61-ACPs SMILE CCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)C1CC1CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-3-cis-5-dienoyl-CoA SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C\C=C\C=C/[*] C27H38N7O17P3RS -3 Marvin 26.1 7 2026-09-22 +trans-D18-37-MOH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)OC C73H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D18-37-OH-38-Me-C58-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H138N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D11-melissoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C44H80N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D13-lacceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C46H84N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D15-gheddoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C48H88N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D17-C36-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H92N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D19-C38-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H96N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D21-C40-ACPs SMILE CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H100N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D5-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H68N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D7-cerotoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C40H72N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-D9-montanoyl-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C42H76N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D11-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D11-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D13-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D13-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D15-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D15-33-C52-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C66H122N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D17-29-C48-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C62H114N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D17-35-C54-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C68H126N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D19-31-C50-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C64H118N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D19-37-C56-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C70H130N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D21-39-C58-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C72H134N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D5-17-C36-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C50H90N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D5-23-C42-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/C\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C56H102N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D7-19-C38-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C52H94N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D7-25-C44-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C58H106N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D9-21-C40-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C54H98N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D2-cis-cis-D9-27-C46-3-ACPs SMILE CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C60H110N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D20-39-OH-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H142N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-D20-39-oxo-40-Me-C60-1-ACPs SMILE CCCCCCCCCCCCCCCCCCC(C)C(=O)CCCCCCCCCCCCCCCCC(C)\C=C\CCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C74H140N3O10PR2S 0 Marvin 26.1 7 2026-09-22 +trans-delta2-arachidoyl-ACPs SMILE CCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C34H62N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-delta2-behenoyl-ACPs SMILE CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C36H66N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-delta2-lignoceroyl-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +trans-delta2-lignoceroyl-TYPE-I-FAS-ACPs SMILE CCCCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C38H70N3O9PR2S 0 Marvin 26.1 7 2026-09-22 +type-IV-prepillin SMILE [*][NH2+]CC(=O)N[C@@H](Cc1ccccc1)C([*])=O C11H13N2O2R2 1 Marvin 26.1 7 2026-09-22 +yW-58 SMILE COC(=O)[C@@H]([NH3+])CCc1c(C)nc2N(C)c3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n12 C19H25N6O13P2R2 -1 Marvin 26.1 7 2026-09-22 +yW-72 SMILE CN1c2nc(C)c(CC[C@H]([NH3+])C([O-])=O)n2C(=O)c2ncn([C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)c12 C18H22N6O13P2R2 -2 Marvin 26.1 7 2026-09-22 +yW-86 SMILE Cc1nc2Nc3c(ncn3[C@@H]3O[C@H](COP([O-])(=O)O[*])[C@@H](OP([O-])(=O)O[*])[C@H]3O)C(=O)n2c1CC[C@H]([NH3+])C([O-])=O C17H20N6O13P2R2 -2 Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv index 5e1660e9..d85a5bdd 100644 --- a/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv +++ b/Biochemistry/Structures/Rhea/protonations/marvin_26.1_ph7.tsv @@ -1,652 +1,652 @@ external_id type structure formula charge tool tool_version ph generated_on -POLYMER_10033 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10033 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10033 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10034 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10034 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10034 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10035 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10035 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10035 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10036 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10036 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10036 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10183 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10183 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_10183 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10564 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_10564 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_10564 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -POLYMER_10858 SMILE COc1cc(O)cc(CC=C(C)C)c1O C12H16O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_10858 InChI InChI=1S/C12H16O3/c1-8(2)4-5-9-6-10(13)7-11(15-3)12(9)14/h4,6-7,13-14H,5H2,1-3H3 C12H16O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_10858 InChIKey SOEJSSSCVQVNAV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10859 SMILE COc1cc(O)c(C)c(CC=C(C)C)c1O C13H18O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_10859 InChI InChI=1S/C13H18O3/c1-8(2)5-6-10-9(3)11(14)7-12(16-4)13(10)15/h5,7,14-15H,6H2,1-4H3 C13H18O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_10859 InChIKey MFZUIDJBSNXVGC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10914 SMILE COc1c(O)c(O)c(C)c(CC=C(C)C)c1O C13H18O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_10914 InChI InChI=1S/C13H18O4/c1-7(2)5-6-9-8(3)10(14)12(16)13(17-4)11(9)15/h5,14-16H,6H2,1-4H3 C13H18O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_10914 InChIKey YUHVBUHZHDGFRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_10930 SMILE CC(C)=CCc1cc(cc(O)c1O)C([O-])=O C12H13O4 -1 Marvin 26.1 7 2026-09-18 -POLYMER_10930 InChI InChI=1S/C12H14O4/c1-7(2)3-4-8-5-9(12(15)16)6-10(13)11(8)14/h3,5-6,13-14H,4H2,1-2H3,(H,15,16)/p-1 C12H13O4 -1 Marvin 26.1 7 2026-09-18 -POLYMER_10930 InChIKey NMAKQSXJWYBYRF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -POLYMER_10931 SMILE COc1cc(cc(CC=C(C)C)c1O)C([O-])=O C13H15O4 -1 Marvin 26.1 7 2026-09-18 -POLYMER_10931 InChI InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(15)16)7-11(17-3)12(9)14/h4,6-7,14H,5H2,1-3H3,(H,15,16)/p-1 C13H15O4 -1 Marvin 26.1 7 2026-09-18 -POLYMER_10931 InChIKey DWHDSRHHYMSXSP-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -POLYMER_11044 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C47H78N2O22P2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_11044 InChI InChI=1S/C47H82N2O22P2/c1-26(2)13-9-14-27(3)15-10-16-28(4)17-11-18-29(5)19-12-20-30(6)21-22-64-72(60,61)71-73(62,63)70-46-37(49-32(8)54)40(57)43(35(25-52)67-46)68-45-36(48-31(7)53)39(56)44(34(24-51)66-45)69-47-42(59)41(58)38(55)33(23-50)65-47/h13,15,17,19,30,33-47,50-52,55-59H,9-12,14,16,18,20-25H2,1-8H3,(H,48,53)(H,49,54)(H,60,61)(H,62,63)/p-4/b27-15+,28-17+,29-19+/t30?,33-,34-,35-,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46-,47+/m1/s1 C47H78N2O22P2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_11044 InChIKey CMBCFQGXXHOGEH-LSMBNOQWSA-J Marvin 26.1 7 2026-09-18 -POLYMER_11144 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11144 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11144 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11145 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11145 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11145 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11146 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11146 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11146 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11150 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11150 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11150 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11151 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11151 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11151 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11264 SMILE O[C@@H]1OC([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11264 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4?,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11264 InChIKey AEMOLEFTQBMNLQ-QTWKXLRFSA-M Marvin 26.1 7 2026-09-18 -POLYMER_11266 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C12H21NO11 0 Marvin 26.1 7 2026-09-18 -POLYMER_11266 InChI InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 C12H21NO11 0 Marvin 26.1 7 2026-09-18 -POLYMER_11266 InChIKey ZBRQSBGQEWKGJC-OYQIKJLFSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11267 SMILE [NH3+][C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H]1O C12H21NO11 0 Marvin 26.1 7 2026-09-18 -POLYMER_11267 InChI InChI=1S/C12H21NO11/c13-3-4(15)8(2(1-14)22-11(3)21)23-12-7(18)5(16)6(17)9(24-12)10(19)20/h2-9,11-12,14-18,21H,1,13H2,(H,19,20)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1 C12H21NO11 0 Marvin 26.1 7 2026-09-18 -POLYMER_11267 InChIKey ZBRQSBGQEWKGJC-PNRHKHKDSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11270 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11270 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11270 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 -POLYMER_11350 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11350 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11350 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11351 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11351 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11351 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11585 SMILE CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C20H29N2O25S3 -5 Marvin 26.1 7 2026-09-18 -POLYMER_11585 InChI InChI=1S/C20H34N2O25S3/c1-4(24)21-8-10(26)9(25)5(2-23)43-19(8)45-14-12(28)15(47-50(38,39)40)20(46-16(14)17(29)30)44-13-6(3-41-49(35,36)37)42-18(31)7(11(13)27)22-48(32,33)34/h5-16,18-20,22-23,25-28,31H,2-3H2,1H3,(H,21,24)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,18+,19-,20-/m1/s1 C20H29N2O25S3 -5 Marvin 26.1 7 2026-09-18 -POLYMER_11585 InChIKey UGAMAJKJZKYING-GSOQUUCNSA-I Marvin 26.1 7 2026-09-18 -POLYMER_11686 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11686 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_11686 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-18 -POLYMER_11881 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11881 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11881 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11882 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11882 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_11882 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_11931 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C33H58NO9P -2 Marvin 26.1 7 2026-09-18 -POLYMER_11931 InChI InChI=1S/C33H60NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h14,16,18,23,27,29-33,35,37-38H,8-13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H58NO9P -2 Marvin 26.1 7 2026-09-18 -POLYMER_11931 InChIKey NODAYFIXORWKDU-QQFUYBAXSA-L Marvin 26.1 7 2026-09-18 -POLYMER_11986 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_11986 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6+,7+,8+,9-,10-,11-,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_11986 InChIKey LJORHONFMDUUHP-ILWVTJRESA-L Marvin 26.1 7 2026-09-18 -POLYMER_12047 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](N=C(C)[O-])[C@H]2N=C(C)[O-])C([O-])=O)[C@H]1N=C(C)[O-] C43H69N3O15P -5 Marvin 26.1 7 2026-09-18 -POLYMER_12047 InChI InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-5/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1 C43H69N3O15P -5 Marvin 26.1 7 2026-09-18 -POLYMER_12047 InChIKey GHZRBZWUVVHJSZ-LWQKNTLPSA-I Marvin 26.1 7 2026-09-18 -POLYMER_12390 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_12390 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_12390 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_12391 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_12391 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_12391 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_12420 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12420 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12420 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -POLYMER_12421 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12421 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12421 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -POLYMER_12438 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -POLYMER_12438 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -POLYMER_12438 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -POLYMER_12439 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -POLYMER_12439 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-18 -POLYMER_12439 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-18 -POLYMER_12583 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_12583 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_12583 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-18 -POLYMER_12585 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O)C([O-])=O C22H33N2O17 -3 Marvin 26.1 7 2026-09-18 -POLYMER_12585 InChI InChI=1S/C22H36N2O17/c1-5(27)23-9-13(31)11(29)7(3-25)38-21(9)40-17-14(32)15(33)22(41-18(17)19(34)35)39-16-10(24-6(2)28)20(36)37-8(4-26)12(16)30/h7-18,20-22,25-26,29-33,36H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)/p-3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20-,21+,22-/m1/s1 C22H33N2O17 -3 Marvin 26.1 7 2026-09-18 -POLYMER_12585 InChIKey AFEUFAVYWMAMHL-PQHYAFJDSA-K Marvin 26.1 7 2026-09-18 -POLYMER_12587 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_12587 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_12587 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-18 -POLYMER_12597 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 -POLYMER_12597 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-18 -POLYMER_12597 InChIKey XTZSKDGCELJMAX-LQQOAHLLSA-H Marvin 26.1 7 2026-09-18 -POLYMER_12614 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-18 -POLYMER_12614 InChI InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/p-6/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1 C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-18 -POLYMER_12614 InChIKey PHJBVOZAIVTFTI-ZRFKAQIOSA-H Marvin 26.1 7 2026-09-18 -POLYMER_12621 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12623 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12624 SMILE 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InChI=1S/C107H182N2O72P2/c1-36(2)13-9-14-37(3)15-10-16-38(4)17-11-18-39(5)19-12-20-40(6)21-22-156-182(150,151)181-183(152,153)180-96-57(109-42(8)122)70(135)85(53(33-120)167-96)170-95-56(108-41(7)121)69(134)86(52(32-119)166-95)171-103-84(149)90(175-106-94(77(142)64(129)48(28-115)164-106)179-107-93(76(141)63(128)49(29-116)165-107)178-102-83(148)88(66(131)51(31-118)161-102)173-101-82(147)87(65(130)50(30-117)160-101)172-98-78(143)71(136)58(123)43(23-110)157-98)68(133)55(169-103)34-154-97-81(146)89(174-105-92(75(140)62(127)47(27-114)163-105)177-100-80(145)73(138)60(125)45(25-112)159-100)67(132)54(168-97)35-155-104-91(74(139)61(126)46(26-113)162-104)176-99-79(144)72(137)59(124)44(24-111)158-99/h13,15,17,19,40,43-107,110-120,123-149H,9-12,14,16,18,20-35H2,1-8H3,(H,108,121)(H,109,122)(H,150,151)(H,152,153)/p-4/b37-15+,38-17+,39-19-/t40?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,74+,75+,76+,77+,78-,79+,80+,81+,82-,83+,84+,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96-,97+,98-,99-,100-,101-,102-,103+,104+,105-,106-,107-/m1/s1 C107H178N2O72P2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_12633 InChIKey OOEZCRGFNRYRNO-GXXUSKJGSA-J Marvin 26.1 7 2026-09-18 -POLYMER_12634 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C113H188N2O77P2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_12634 InChI InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-4/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101-,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1 C113H188N2O77P2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_12634 InChIKey MWQYTKPSACUUIX-OFCKBALCSA-J Marvin 26.1 7 2026-09-18 -POLYMER_12635 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H69N2O17P2 -2 Marvin 26.1 7 2026-09-18 -POLYMER_12750 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-18 -POLYMER_12750 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-18 -POLYMER_12750 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -POLYMER_12823 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-18 -POLYMER_12823 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-18 -POLYMER_12823 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-18 -POLYMER_12824 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12824 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12824 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -POLYMER_12825 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12825 InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12825 InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -POLYMER_12826 SMILE CSCC\C(=C\C([O-])=O)C([O-])=O C7H8O4S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12826 InChI InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4- C7H8O4S -2 Marvin 26.1 7 2026-09-18 -POLYMER_12826 InChIKey FCGNCJNTFRMBQY-PLNGDYQASA-L Marvin 26.1 7 2026-09-18 -POLYMER_12827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12827 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_12827 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 -POLYMER_12833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-18 -POLYMER_12833 InChI InChI=1S/C84H147N2O36P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-111-126(107,108)122-127(109,110)121-84-76(86-67(14)91)79(99)81(73(48-88)118-84)119-83-75(85-66(13)90)80(100)82(74(49-89)117-83)120-125(105,106)113-51-68(92)50-112-123(101,102)114-53-71(95)78(98)72(96)54-116-124(103,104)115-52-70(94)77(97)69(93)47-87/h25,27,29,31,33,35,37,39,41,43,45,68-84,87-89,92-100H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,85,90)(H,86,91)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+,84-/m1/s1 C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-18 -POLYMER_12833 InChIKey LSINQFDXOXFDJL-BWKIFHFOSA-G Marvin 26.1 7 2026-09-18 -POLYMER_12840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 -POLYMER_12840 InChI InChI=1S/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+/m0/s1 C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-18 -POLYMER_12840 InChIKey WAOFXEGPSUNZBC-OBFQLUBXSA-G Marvin 26.1 7 2026-09-18 -POLYMER_12870 SMILE CC=O C2H4O 0 Marvin 26.1 7 2026-09-18 -POLYMER_12870 InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3 C2H4O 0 Marvin 26.1 7 2026-09-18 -POLYMER_12870 InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_12871 SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-18 -POLYMER_12871 InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-18 -POLYMER_12871 InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_12939 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_12939 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_12939 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -POLYMER_12940 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_12940 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_12940 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -POLYMER_12983 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-18 -POLYMER_12983 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-18 -POLYMER_12983 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-18 -POLYMER_13088 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13088 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13088 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 -POLYMER_13093 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 -POLYMER_13093 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 -POLYMER_13093 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13094 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-18 -POLYMER_13094 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-18 -POLYMER_13094 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13111 SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -POLYMER_13111 InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-18 -POLYMER_13111 InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13112 SMILE CSCCC[C@H](NO)C([O-])=O C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13112 InChI InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13112 InChIKey ICWHQHNAQWNMTM-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13113 SMILE CSCCC[C@H](N(O)O)C([O-])=O C6H12NO4S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13113 InChI InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13113 InChIKey CTFNBPCKMHCTPC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13114 SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-18 -POLYMER_13114 InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-18 -POLYMER_13114 InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-18 -POLYMER_13138 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N/O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_13138 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12+/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_13138 InChIKey MZIFZNVMGWJZJS-VLYKUNOGSA-K Marvin 26.1 7 2026-09-18 -POLYMER_13139 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13139 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-18 -POLYMER_13139 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13191 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 -POLYMER_13191 InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-18 -POLYMER_13191 InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13194 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13194 InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13194 InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13195 SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13195 InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13195 InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13257 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13257 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13257 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13258 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13258 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13258 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13355 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N/O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13355 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8+/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-18 -POLYMER_13355 InChIKey CRFBBNBNLWWNBP-AXGKHFFLSA-M Marvin 26.1 7 2026-09-18 -POLYMER_13379 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]3CO[C@@](C)(O[C@@H]23)C([O-])=O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C62H88O51 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13379 InChI InChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,47-,48+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1 C62H88O51 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13379 InChIKey LMELMFBYXZIFRD-QYNMVOIMSA-J Marvin 26.1 7 2026-09-18 -POLYMER_13431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_13431 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_13431 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-18 -POLYMER_13458 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_13458 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_13458 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13675 SMILE CC(C)=CCC\C(C)=C\C=O C10H16O 0 Marvin 26.1 7 2026-09-18 -POLYMER_13675 InChI InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ C10H16O 0 Marvin 26.1 7 2026-09-18 -POLYMER_13675 InChIKey WTEVQBCEXWBHNA-JXMROGBWSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13676 SMILE CC(C)=CCC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C13H23NO2S 0 Marvin 26.1 7 2026-09-18 -POLYMER_13676 InChI InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-17-9-12(14)13(15)16/h5,7,12H,4,6,8-9,14H2,1-3H3,(H,15,16)/b11-7+/t12-/m0/s1 C13H23NO2S 0 Marvin 26.1 7 2026-09-18 -POLYMER_13676 InChIKey OEMZZJFEMJBCHD-VNKGSWCUSA-N Marvin 26.1 7 2026-09-18 -POLYMER_13728 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13728 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13728 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 -POLYMER_13732 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13732 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13732 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 -POLYMER_13733 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=O)C([O-])=O)C([O-])=O C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 -POLYMER_13733 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-18 -POLYMER_13733 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-18 -POLYMER_13734 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13734 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-18 -POLYMER_13734 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-18 -POLYMER_13849 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13849 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13849 InChIKey YMRGBHXQASMOMH-MMPMEFKSSA-J Marvin 26.1 7 2026-09-18 -POLYMER_13850 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13850 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-18 -POLYMER_13850 InChIKey YMRGBHXQASMOMH-FWMKGIEWSA-J Marvin 26.1 7 2026-09-18 -POLYMER_14004 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C59H87O49 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14004 InChI InChI=1S/C59H90O49/c1-12(64)5-21(67)99-43-35(81)56(98-20-11-90-59(4,58(87)88)108-40(20)43)104-41-22(68)15(6-60)94-55(34(41)80)101-37-17(8-62)96-52(30(76)26(37)72)100-36-16(7-61)95-51(29(75)25(36)71)89-10-19-39(32(78)45(50(86)93-19)91-13(2)65)102-53-31(77)27(73)38(18(9-63)97-53)103-57-46(92-14(3)66)33(79)42(47(107-57)49(84)85)105-54-28(74)23(69)24(70)44(106-54)48(82)83/h12,15-20,22-47,50-57,60-64,68-81,86H,5-11H2,1-4H3,(H,82,83)(H,84,85)(H,87,88)/p-3/t12?,15-,16-,17-,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,50+,51-,52+,53+,54-,55+,56+,57-,59-/m1/s1 C59H87O49 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14004 InChIKey QFIXNMXRCCTKLZ-IEGWRHROSA-K Marvin 26.1 7 2026-09-18 -POLYMER_14053 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14053 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14053 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-18 -POLYMER_14055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14055 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_14055 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-18 -POLYMER_14060 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C54H81N3O44 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14061 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14256 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14256 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14256 InChIKey CGWVOSJMYGNKHF-OGSIEJPESA-F Marvin 26.1 7 2026-09-18 -POLYMER_14257 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14257 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14257 InChIKey CGWVOSJMYGNKHF-YGDOCYKRSA-F Marvin 26.1 7 2026-09-18 -POLYMER_14260 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H150N2O41P5 -7 Marvin 26.1 7 2026-09-18 -POLYMER_14260 InChI 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C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C18H26O17 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14274 InChI InChI=1S/C18H28O17/c1-2-3(19)5(21)12(35-17-9(25)4(20)6(22)11(34-17)14(26)27)18(31-2)33-10-7(23)8(24)16(30)32-13(10)15(28)29/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/p-2/t2-,3-,4-,5+,6+,7+,8+,9+,10+,11-,12+,13-,16-,17+,18-/m0/s1 C18H26O17 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14274 InChIKey IZRLTPJODRHEPZ-NHBGCNMISA-L Marvin 26.1 7 2026-09-18 -POLYMER_14276 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H19O11 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14276 InChI InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/p-1/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 C12H19O11 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14276 InChIKey YLAIFAUCSMMVDB-QGINKGDOSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14279 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14279 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14279 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14280 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14280 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14280 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14295 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14296 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14296 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14296 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-18 -POLYMER_14299 SMILE O[C@@H]1OC([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14299 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4?,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14299 InChIKey AEMOLEFTQBMNLQ-QTWKXLRFSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14300 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14300 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14300 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-18 -POLYMER_14301 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14302 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_14302 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_14302 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_14303 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14303 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14303 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_14304 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14304 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_14304 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-18 -POLYMER_14315 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14315 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14315 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14316 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14316 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14316 InChIKey DUOKWMWKFGDUDQ-CTAKWSDESA-L Marvin 26.1 7 2026-09-18 -POLYMER_14317 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14317 InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14317 InChIKey NYWZBRWKDRMPAS-CTAKWSDESA-L Marvin 26.1 7 2026-09-18 -POLYMER_14318 SMILE CC([O-])=N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H27NO14 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14318 InChI InChI=1S/C17H29NO14/c1-5(21)18-9-7(30-15-13(26)12(25)11(24)8(4-20)31-15)2-17(29,16(27)28)32-14(9)10(23)6(22)3-19/h6-15,19-20,22-26,29H,2-4H2,1H3,(H,18,21)(H,27,28)/p-2/t6-,7+,8-,9-,10-,11-,12+,13-,14-,15+,17-/m1/s1 C17H27NO14 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14318 InChIKey BNNCALNVANBFHN-ROFAUIFSSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14319 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14319 InChI InChI=1S/C19H31NO15/c1-6(23)20-11-9(33-17-14(28)13(27)12(26)10(5-22)34-17)3-19(31,18(29)30)35-16(11)15(8(25)4-21)32-7(2)24/h8-17,21-22,25-28,31H,3-5H2,1-2H3,(H,20,23)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13+,14-,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14319 InChIKey YKZPVSFKQHPOSZ-LAOOHWDHSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14320 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14320 InChI InChI=1S/C19H31NO15/c1-6(22)20-11-9(33-17-15(28)14(27)13(26)10(4-21)34-17)3-19(31,18(29)30)35-16(11)12(25)8(24)5-32-7(2)23/h8-17,21,24-28,31H,3-5H2,1-2H3,(H,20,22)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13-,14+,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-18 -POLYMER_14320 InChIKey MYZXUOMJMQHLFC-QFGXBROESA-L Marvin 26.1 7 2026-09-18 -POLYMER_14378 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_14378 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-18 -POLYMER_14378 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-18 -POLYMER_14396 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C31H56O9P -1 Marvin 26.1 7 2026-09-18 -POLYMER_14396 InChI InChI=1S/C31H57O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h13,15,17,22,26-35H,7-12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1 C31H56O9P -1 Marvin 26.1 7 2026-09-18 -POLYMER_14396 InChIKey UEMWSLAAOAZKOB-DVDHLLHCSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14397 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C37H63O15P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14397 InChI InChI=1S/C37H65O15P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-48-53(46,47)52-37-32(43)33(28(39)27(21-38)49-37)50-36-31(42)29(40)30(41)34(51-36)35(44)45/h13,15,17,22,26-34,36-43H,7-12,14,16,18-21H2,1-6H3,(H,44,45)(H,46,47)/p-2/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31-,32-,33+,34+,36-,37+/m1/s1 C37H63O15P -2 Marvin 26.1 7 2026-09-18 -POLYMER_14397 InChIKey GKCADYSJQOLXPG-RLYBHGLRSA-L Marvin 26.1 7 2026-09-18 -POLYMER_14414 SMILE CC=C(C)C C5H10 0 Marvin 26.1 7 2026-09-18 -POLYMER_14414 InChI InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 C5H10 0 Marvin 26.1 7 2026-09-18 -POLYMER_14414 InChIKey BKOOMYPCSUNDGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_14464 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14464 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14464 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14465 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14465 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14465 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14481 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C39H58N8O20 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14481 InChI InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/p-8/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38-,39+/m1/s1 C39H58N8O20 -8 Marvin 26.1 7 2026-09-18 -POLYMER_14481 InChIKey JOINUXSTSJWDMM-LBOHFPEDSA-F Marvin 26.1 7 2026-09-18 -POLYMER_14482 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C43H61N9O23 -10 Marvin 26.1 7 2026-09-18 -POLYMER_14482 InChI 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InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-10(26)7(38-20-13(29)8(24)5(23)2-36-20)4-37-22(16)39-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14500 InChIKey IBPXPPHZZQVGHN-NPARFUQOSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14518 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14518 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14518 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14519 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14519 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-18 -POLYMER_14519 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-18 -POLYMER_14520 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-18 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InChI=1S/C18H32N2O27S4/c21-1-3-7(22)8(23)6(20-49(32,33)34)17(43-3)45-12-10(25)13(47-51(38,39)40)18(46-14(12)15(26)27)44-11-4(2-41-50(35,36)37)42-16(28)5(9(11)24)19-48(29,30)31/h3-14,16-25,28H,1-2H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 -POLYMER_14602 InChIKey LKURSDKEXOHXBE-BCMGMHEASA-I Marvin 26.1 7 2026-09-18 -POLYMER_14606 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7 1 Marvin 26.1 7 2026-09-18 -POLYMER_14607 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7 1 Marvin 26.1 7 2026-09-18 -POLYMER_14621 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C18H28N2O27S4 -4 Marvin 26.1 7 2026-09-18 -POLYMER_14621 InChI 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26.1 7 2026-09-18 -POLYMER_9524 InChI InChI=1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31- C41H74O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9524 InChIKey UMGKAWSVZSRORY-JCZQIMENSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-18 -POLYMER_9525 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17-,25-19- C25H42O 0 Marvin 26.1 7 2026-09-18 -POLYMER_9525 InChIKey YHTCXUSSQJMLQD-PSTDWBAXSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9526 SMILE CC(CCOP([O-])(=O)OC1OC[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H52O8P -1 Marvin 26.1 7 2026-09-18 -POLYMER_9526 InChI 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2026-09-18 -POLYMER_9548 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -POLYMER_9548 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9549 SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-18 -POLYMER_9549 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-18 -POLYMER_9549 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9550 SMILE CC(C)=CCc1cccc(O)c1O C11H14O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9550 InChI InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3 C11H14O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9550 InChIKey CWNAMDTZXWFAQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9551 SMILE COc1cccc(CC=C(C)C)c1O C12H16O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9551 InChI InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3 C12H16O2 0 Marvin 26.1 7 2026-09-18 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CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H192NO57P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_9558 InChI InChI=1S/C117H195NO57P2/c1-56(2)24-14-25-57(3)26-15-27-58(4)28-16-29-59(5)30-17-31-60(6)32-18-33-61(7)34-19-35-62(8)36-20-37-63(9)38-21-39-64(10)40-22-41-65(11)42-23-43-66(12)44-45-154-176(150,151)175-177(152,153)174-108-78(118-67(13)129)99(84(135)73(51-124)155-108)165-110-95(146)100(85(136)74(52-125)157-110)166-111-97(148)102(87(138)76(54-127)158-111)169-115-107(93(144)83(134)70(48-121)162-115)173-117-105(91(142)81(132)72(50-123)164-117)171-113-96(147)101(86(137)75(53-126)160-113)167-112-98(149)103(88(139)77(55-128)159-112)168-114-106(92(143)82(133)69(47-120)161-114)172-116-104(90(141)80(131)71(49-122)163-116)170-109-94(145)89(140)79(130)68(46-119)156-109/h24,26,28,30,32,34,36,38,40,42,44,68-117,119-128,130-149H,14-23,25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,118,129)(H,150,151)(H,152,153)/p-3/b57-26+,58-28+,59-30-,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1 C117H192NO57P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_9558 InChIKey FNFMEIMQEWXCJM-UMFFJOTFSA-K Marvin 26.1 7 2026-09-18 -POLYMER_9559 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H191NO60P3 -5 Marvin 26.1 7 2026-09-18 -POLYMER_9559 InChI 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C117H191NO60P3 -5 Marvin 26.1 7 2026-09-18 -POLYMER_9559 InChIKey YDGHPCXLHFPDCK-MDKSVYSISA-I Marvin 26.1 7 2026-09-18 -POLYMER_9560 SMILE COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C118H194NO60P3 -4 Marvin 26.1 7 2026-09-18 -POLYMER_9560 InChI InChI=1S/C118H198NO60P3/c1-57(2)25-15-26-58(3)27-16-28-59(4)29-17-30-60(5)31-18-32-61(6)33-19-34-62(7)35-20-36-63(8)37-21-38-64(9)39-22-40-65(10)41-23-42-66(11)43-24-44-67(12)45-46-157-181(152,153)179-182(154,155)178-109-79(119-68(13)130)99(84(135)73(51-124)158-109)168-110-94(145)100(85(136)74(52-125)159-110)169-111-96(147)102(87(138)76(54-127)160-111)171-115-107(92(143)82(133)69(47-120)164-115)175-117-105(90(141)80(131)71(49-122)166-117)173-113-95(146)101(86(137)75(53-126)162-113)170-112-97(148)103(88(139)77(55-128)161-112)172-116-108(93(144)83(134)70(48-121)165-116)176-118-106(91(142)81(132)72(50-123)167-118)174-114-98(149)104(177-180(150,151)156-14)89(140)78(56-129)163-114/h25,27,29,31,33,35,37,39,41,43,45,69-118,120-129,131-149H,15-24,26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,119,130)(H,150,151)(H,152,153)(H,154,155)/p-4/b58-27+,59-29+,60-31-,61-33-,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m1/s1 C118H194NO60P3 -4 Marvin 26.1 7 2026-09-18 -POLYMER_9560 InChIKey FFOYMTZHPZCAFR-GGWOGHCCSA-J Marvin 26.1 7 2026-09-18 -POLYMER_9561 SMILE CC(C)=CCc1cc(O)c(C)c(C)c1O C13H18O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9561 InChI InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 C13H18O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9561 InChIKey WKFUDLTXRQQGHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9562 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9562 InChI InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C13H16O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9562 InChIKey VBFJJMPOYIKNHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9563 SMILE CC(C)=CCc1cc(O)c2ccccc2c1O C15H16O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9563 InChI InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9563 InChIKey RCAWOWBPYYYZPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9564 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_9564 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-18 -POLYMER_9564 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-18 -POLYMER_9565 SMILE COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O C14H18O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_9565 InChI InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 C14H18O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_9565 InChIKey SOECUQMRSRVZQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9566 SMILE COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC C14H20O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_9566 InChI InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3 C14H20O4 0 Marvin 26.1 7 2026-09-18 -POLYMER_9566 InChIKey TVLSKGDBUQMDPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9584 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9584 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9584 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9586 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9586 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9586 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9587 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9587 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-18 -POLYMER_9587 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9593 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_9593 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_9593 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 -POLYMER_9595 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_9595 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-18 -POLYMER_9595 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-18 -POLYMER_9597 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-18 -POLYMER_9597 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-18 -POLYMER_9597 InChIKey MSWZFWKMSRAUBD-QZABAPFNSA-O Marvin 26.1 7 2026-09-18 -POLYMER_9602 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-18 -POLYMER_9602 InChI 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CC(CCOC([*])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C26H43O2 0 Marvin 26.1 7 2026-09-18 -POLYMER_9766 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-18 -POLYMER_9766 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-18 -POLYMER_9766 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-18 -POLYMER_9767 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-18 -POLYMER_9767 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-18 -POLYMER_9767 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-18 -POLYMER_9820 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_9820 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-18 -POLYMER_9820 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-18 -POLYMER_9827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_9827 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-18 -POLYMER_9827 InChIKey LJORHONFMDUUHP-YHCGEDBISA-L Marvin 26.1 7 2026-09-18 -POLYMER_9828 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 -POLYMER_9828 InChI InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 -POLYMER_9828 InChIKey HMCUNCSRFXXUOR-YHCGEDBISA-K Marvin 26.1 7 2026-09-18 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InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H29N2O24S3 -3 Marvin 26.1 7 2026-09-18 -POLYMER_9830 InChIKey JAXHHZAWQAGVNS-BCMGMHEASA-K Marvin 26.1 7 2026-09-18 -POLYMER_9831 SMILE N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]3COS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OS([O-])(=O)=O C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 -POLYMER_9831 InChI InChI=1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-5/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-18 -POLYMER_9831 InChIKey VSXIOTKSXGXRCF-IMFNMLJDSA-I Marvin 26.1 7 2026-09-18 -POLYMER_9859 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_9859 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-18 -POLYMER_9859 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-18 -POLYMER_9965 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-18 -POLYMER_9965 InChI InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-18 -POLYMER_9965 InChIKey AVJBPWGFOQAPRH-FWMKGIEWSA-K Marvin 26.1 7 2026-09-18 +POLYMER_10033 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_10033 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_10033 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_10034 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_10034 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_10034 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_10035 SMILE 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InChI=1S/C20H34N2O25S3/c1-4(24)21-8-10(26)9(25)5(2-23)43-19(8)45-14-12(28)15(47-50(38,39)40)20(46-16(14)17(29)30)44-13-6(3-41-49(35,36)37)42-18(31)7(11(13)27)22-48(32,33)34/h5-16,18-20,22-23,25-28,31H,2-3H2,1H3,(H,21,24)(H,29,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t5-,6-,7-,8-,9-,10-,11-,12+,13-,14+,15-,16-,18+,19-,20-/m1/s1 C20H29N2O25S3 -5 Marvin 26.1 7 2026-09-22 +POLYMER_11585 InChIKey UGAMAJKJZKYING-GSOQUUCNSA-I Marvin 26.1 7 2026-09-22 +POLYMER_11686 SMILE O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_11686 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4-,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_11686 InChIKey AEMOLEFTQBMNLQ-SYJWYVCOSA-M Marvin 26.1 7 2026-09-22 +POLYMER_11881 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_11881 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_11881 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_11882 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_11882 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_11882 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_11931 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-] C33H58NO9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_11931 InChI InChI=1S/C33H60NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h14,16,18,23,27,29-33,35,37-38H,8-13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H58NO9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_11931 InChIKey NODAYFIXORWKDU-QQFUYBAXSA-L Marvin 26.1 7 2026-09-22 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InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-5/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1 C43H69N3O15P -5 Marvin 26.1 7 2026-09-22 +POLYMER_12047 InChIKey GHZRBZWUVVHJSZ-LWQKNTLPSA-I Marvin 26.1 7 2026-09-22 +POLYMER_12390 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_12390 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_12390 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_12391 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_12391 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_12391 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_12420 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12420 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12420 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_12421 SMILE OCCOC(=O)c1ccc(cc1)C([O-])=O C10H9O5 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12421 InChI InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)/p-1 C10H9O5 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12421 InChIKey BCBHDSLDGBIFIX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_12438 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +POLYMER_12438 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +POLYMER_12438 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +POLYMER_12439 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +POLYMER_12439 InChI InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-3/t5-,6-/m0/s1 C10H14N3O6S -3 Marvin 26.1 7 2026-09-22 +POLYMER_12439 InChIKey RWSXRVCMGQZWBV-WDSKDSINSA-K Marvin 26.1 7 2026-09-22 +POLYMER_12583 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_12583 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_12583 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-22 +POLYMER_12585 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1O)C([O-])=O C22H33N2O17 -3 Marvin 26.1 7 2026-09-22 +POLYMER_12585 InChI InChI=1S/C22H36N2O17/c1-5(27)23-9-13(31)11(29)7(3-25)38-21(9)40-17-14(32)15(33)22(41-18(17)19(34)35)39-16-10(24-6(2)28)20(36)37-8(4-26)12(16)30/h7-18,20-22,25-26,29-33,36H,3-4H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)/p-3/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17+,18+,20-,21+,22-/m1/s1 C22H33N2O17 -3 Marvin 26.1 7 2026-09-22 +POLYMER_12585 InChIKey AFEUFAVYWMAMHL-PQHYAFJDSA-K Marvin 26.1 7 2026-09-22 +POLYMER_12587 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_12587 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6-,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_12587 InChIKey LJORHONFMDUUHP-VOGNPWKQSA-L Marvin 26.1 7 2026-09-22 +POLYMER_12597 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +POLYMER_12597 InChI InChI=1S/C77H132N2O27P4/c1-53(2)25-15-26-54(3)27-16-28-55(4)29-17-30-56(5)31-18-32-57(6)33-19-34-58(7)35-20-36-59(8)37-21-38-60(9)39-22-40-61(10)41-23-42-62(11)43-24-44-63(12)45-46-97-109(93,94)106-110(95,96)105-77-71(79-65(14)84)72(87)74(68(48-81)102-77)103-76-70(78-64(13)83)73(88)75(69(49-82)101-76)104-108(91,92)100-52-67(86)51-99-107(89,90)98-50-66(85)47-80/h25,27,29,31,33,35,37,39,41,43,45,66-77,80-82,85-88H,15-24,26,28,30,32,34,36,38,40,42,44,46-52H2,1-14H3,(H,78,83)(H,79,84)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/p-6/b54-27+,55-29+,56-31-,57-33-,58-35-,59-37-,60-39-,61-41-,62-43-,63-45-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76+,77-/m1/s1 C77H126N2O27P4 -6 Marvin 26.1 7 2026-09-22 +POLYMER_12597 InChIKey XTZSKDGCELJMAX-LQQOAHLLSA-H Marvin 26.1 7 2026-09-22 +POLYMER_12614 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](CO)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-22 +POLYMER_12614 InChI InChI=1S/C83H142N2O32P4/c1-54(2)25-15-26-55(3)27-16-28-56(4)29-17-30-57(5)31-18-32-58(6)33-19-34-59(7)35-20-36-60(8)37-21-38-61(9)39-22-40-62(10)41-23-42-63(11)43-24-44-64(12)45-46-106-120(102,103)117-121(104,105)116-82-73(85-66(14)91)75(94)79(70(49-88)113-82)114-81-72(84-65(13)90)76(95)80(71(50-89)112-81)115-119(100,101)108-52-67(92)51-107-118(98,99)109-53-68(47-86)110-83-78(97)77(96)74(93)69(48-87)111-83/h25,27,29,31,33,35,37,39,41,43,45,67-83,86-89,92-97H,15-24,26,28,30,32,34,36,38,40,42,44,46-53H2,1-14H3,(H,84,90)(H,85,91)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/p-6/b55-27+,56-29+,57-31-,58-33-,59-35-,60-37-,61-39-,62-41-,63-43-,64-45-/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78-,79-,80-,81+,82-,83+/m1/s1 C83H136N2O32P4 -6 Marvin 26.1 7 2026-09-22 +POLYMER_12614 InChIKey PHJBVOZAIVTFTI-ZRFKAQIOSA-H Marvin 26.1 7 2026-09-22 +POLYMER_12621 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33R2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12623 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C48H74N3O38R2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12624 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C53H88N2O27P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12624 InChI InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/p-4/b28-15+,29-17+,30-19-/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51?,52-,53+/m1/s1 C53H88N2O27P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12624 InChIKey LXNPFZYOWOXRQK-MUFQYFTCSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12626 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C59H98N2O32P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12626 InChI InChI=1S/C59H102N2O32P2/c1-28(2)13-9-14-29(3)15-10-16-30(4)17-11-18-31(5)19-12-20-32(6)21-22-83-94(78,79)93-95(80,81)92-56-41(61-34(8)67)46(72)52(38(26-65)87-56)89-55-40(60-33(7)66)45(71)53(37(25-64)86-55)90-59-51(77)54(91-58-50(76)48(74)43(69)36(24-63)85-58)44(70)39(88-59)27-82-57-49(75)47(73)42(68)35(23-62)84-57/h13,15,17,19,32,35-59,62-65,68-77H,9-12,14,16,18,20-27H2,1-8H3,(H,60,66)(H,61,67)(H,78,79)(H,80,81)/p-4/b29-15+,30-17+,31-19-/t32?,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+,51+,52-,53-,54+,55+,56-,57+,58-,59+/m1/s1 C59H98N2O32P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12626 InChIKey AGHYELQSGASRRD-WUEMCLIYSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12627 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C71H118N2O42P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12627 InChI InChI=1S/C71H122N2O42P2/c1-30(2)13-9-14-31(3)15-10-16-32(4)17-11-18-33(5)19-12-20-34(6)21-22-101-116(96,97)115-117(98,99)114-66-45(73-36(8)81)52(88)60(42(28-79)107-66)109-65-44(72-35(7)80)51(87)61(41(27-78)106-65)110-69-59(95)62(50(86)43(108-69)29-100-67-57(93)53(89)46(82)37(23-74)102-67)111-70-64(56(92)49(85)39(25-76)104-70)113-71-63(55(91)48(84)40(26-77)105-71)112-68-58(94)54(90)47(83)38(24-75)103-68/h13,15,17,19,34,37-71,74-79,82-95H,9-12,14,16,18,20-29H2,1-8H3,(H,72,80)(H,73,81)(H,96,97)(H,98,99)/p-4/b31-15+,32-17+,33-19-/t34?,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66-,67+,68-,69+,70-,71-/m1/s1 C71H118N2O42P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12627 InChIKey HYYPTQKNNHAOBO-UWWLDHJCSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12628 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C77H128N2O47P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12628 InChI InChI=1S/C77H132N2O47P2/c1-31(2)13-9-14-32(3)15-10-16-33(4)17-11-18-34(5)19-12-20-35(6)21-22-110-127(105,106)126-128(107,108)125-71-47(79-37(8)88)55(96)64(44(29-86)117-71)119-70-46(78-36(7)87)54(95)65(43(28-85)116-70)120-75-63(104)67(53(94)45(118-75)30-109-72-62(103)66(52(93)42(27-84)111-72)121-73-60(101)56(97)48(89)38(23-80)112-73)122-76-69(59(100)51(92)40(25-82)114-76)124-77-68(58(99)50(91)41(26-83)115-77)123-74-61(102)57(98)49(90)39(24-81)113-74/h13,15,17,19,35,38-77,80-86,89-104H,9-12,14,16,18,20-30H2,1-8H3,(H,78,87)(H,79,88)(H,105,106)(H,107,108)/p-4/b32-15+,33-17+,34-19-/t35?,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,64-,65-,66+,67+,68+,69+,70+,71-,72+,73-,74-,75+,76-,77-/m1/s1 C77H128N2O47P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12628 InChIKey HRFNILJLLHZHCH-VYMYRNKNSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12629 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C83H138N2O52P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12629 InChI InChI=1S/C83H142N2O52P2/c1-32(2)13-9-14-33(3)15-10-16-34(4)17-11-18-35(5)19-12-20-36(6)21-22-119-138(114,115)137-139(116,117)136-76-49(85-38(8)95)58(104)68(46(30-93)127-76)129-75-48(84-37(7)94)57(103)69(45(29-92)126-75)130-80-67(113)71(132-82-74(63(109)54(100)42(26-89)124-82)135-83-73(62(108)53(99)43(27-90)125-83)134-79-65(111)60(106)51(97)40(24-87)122-79)56(102)47(128-80)31-118-77-66(112)70(55(101)44(28-91)120-77)131-81-72(61(107)52(98)41(25-88)123-81)133-78-64(110)59(105)50(96)39(23-86)121-78/h13,15,17,19,36,39-83,86-93,96-113H,9-12,14,16,18,20-31H2,1-8H3,(H,84,94)(H,85,95)(H,114,115)(H,116,117)/p-4/b33-15+,34-17+,35-19-/t36?,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59+,60+,61+,62+,63+,64+,65+,66+,67+,68-,69-,70+,71+,72+,73+,74+,75+,76-,77+,78-,79-,80+,81-,82-,83-/m1/s1 C83H138N2O52P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12629 InChIKey PWYYAJLOGRNTHW-VKRMBERJSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12630 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C89H148N2O57P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12630 InChI InChI=1S/C89H152N2O57P2/c1-33(2)13-9-14-34(3)15-10-16-35(4)17-11-18-36(5)19-12-20-37(6)21-22-129-149(123,124)148-150(125,126)147-81-51(91-39(8)101)61(111)73(47(30-99)137-81)140-80-50(90-38(7)100)60(110)74(46(29-98)136-80)141-86-72(122)76(143-88-79(67(117)57(107)44(27-96)134-88)146-89-78(66(116)56(106)45(28-97)135-89)145-85-70(120)64(114)54(104)42(25-94)132-85)59(109)49(139-86)32-128-83-71(121)75(58(108)48(138-83)31-127-82-68(118)62(112)52(102)40(23-92)130-82)142-87-77(65(115)55(105)43(26-95)133-87)144-84-69(119)63(113)53(103)41(24-93)131-84/h13,15,17,19,37,40-89,92-99,102-122H,9-12,14,16,18,20-32H2,1-8H3,(H,90,100)(H,91,101)(H,123,124)(H,125,126)/p-4/b34-15+,35-17+,36-19-/t37?,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75+,76+,77+,78+,79+,80+,81-,82+,83+,84-,85-,86+,87-,88-,89-/m1/s1 C89H148N2O57P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12630 InChIKey UQLWXJDCXVHBGU-UVGITQODSA-J Marvin 26.1 7 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InChI=1S/C113H192N2O77P2/c1-37(2)13-9-14-38(3)15-10-16-39(4)17-11-18-40(5)19-12-20-41(6)21-22-165-193(159,160)192-194(161,162)191-101-59(115-43(8)129)73(143)89(55(34-127)177-101)180-100-58(114-42(7)128)72(142)90(54(33-126)176-100)181-108-88(158)94(71(141)57(179-108)35-163-102-85(155)93(184-111-97(79(149)65(135)49(28-121)173-111)188-105-84(154)76(146)62(132)46(25-118)168-105)70(140)56(178-102)36-164-109-95(77(147)63(133)47(26-119)171-109)186-103-82(152)74(144)60(130)44(23-116)166-103)185-112-99(81(151)67(137)50(29-122)174-112)190-113-98(80(150)66(136)51(30-123)175-113)189-107-86(156)91(68(138)52(31-124)170-107)182-106-87(157)92(69(139)53(32-125)169-106)183-110-96(78(148)64(134)48(27-120)172-110)187-104-83(153)75(145)61(131)45(24-117)167-104/h13,15,17,19,41,44-113,116-127,130-158H,9-12,14,16,18,20-36H2,1-8H3,(H,114,128)(H,115,129)(H,159,160)(H,161,162)/p-4/b38-15+,39-17+,40-19-/t41?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,80+,81+,82+,83-,84+,85+,86+,87-,88+,89-,90-,91+,92+,93+,94+,95+,96-,97+,98+,99+,100+,101-,102+,103-,104-,105-,106-,107-,108+,109+,110-,111-,112-,113-/m1/s1 C113H188N2O77P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_12634 InChIKey MWQYTKPSACUUIX-OFCKBALCSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12635 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[*])[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H69N2O17P2R -2 Marvin 26.1 7 2026-09-22 +POLYMER_12750 SMILE [NH3+]CCC=O C3H8NO 1 Marvin 26.1 7 2026-09-22 +POLYMER_12750 InChI InChI=1S/C3H7NO/c4-2-1-3-5/h3H,1-2,4H2/p+1 C3H8NO 1 Marvin 26.1 7 2026-09-22 +POLYMER_12750 InChIKey PCXDJQZLDDHMGX-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +POLYMER_12823 SMILE CSCCC(=O)C([O-])=O C5H7O3S -1 Marvin 26.1 7 2026-09-22 +POLYMER_12823 InChI InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1 C5H7O3S -1 Marvin 26.1 7 2026-09-22 +POLYMER_12823 InChIKey SXFSQZDSUWACKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_12824 SMILE CSCCC(O)(CC([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12824 InChI InChI=1S/C7H12O5S/c1-13-3-2-7(12,6(10)11)4-5(8)9/h12H,2-4H2,1H3,(H,8,9)(H,10,11)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12824 InChIKey FZNWJRXTACKOPU-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +POLYMER_12825 SMILE CSCCC(C(O)C([O-])=O)C([O-])=O C7H10O5S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12825 InChI InChI=1S/C7H12O5S/c1-13-3-2-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2 C7H10O5S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12825 InChIKey UZRMQJKPFRLIDG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +POLYMER_12826 SMILE CSCC\C(=C\C([O-])=O)C([O-])=O C7H8O4S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12826 InChI InChI=1S/C7H10O4S/c1-12-3-2-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/p-2/b5-4- C7H8O4S -2 Marvin 26.1 7 2026-09-22 +POLYMER_12826 InChIKey FCGNCJNTFRMBQY-PLNGDYQASA-L Marvin 26.1 7 2026-09-22 +POLYMER_12827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12827 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_12827 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-22 +POLYMER_12833 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_12833 InChI InChI=1S/C84H147N2O36P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-111-126(107,108)122-127(109,110)121-84-76(86-67(14)91)79(99)81(73(48-88)118-84)119-83-75(85-66(13)90)80(100)82(74(49-89)117-83)120-125(105,106)113-51-68(92)50-112-123(101,102)114-53-71(95)78(98)72(96)54-116-124(103,104)115-52-70(94)77(97)69(93)47-87/h25,27,29,31,33,35,37,39,41,43,45,68-84,87-89,92-100H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,85,90)(H,86,91)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71-,72+,73-,74-,75-,76-,77+,78-,79-,80-,81-,82-,83+,84-/m1/s1 C84H140N2O36P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_12833 InChIKey LSINQFDXOXFDJL-BWKIFHFOSA-G Marvin 26.1 7 2026-09-22 +POLYMER_12840 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_12840 InChI InChI=1S/C82H143N2O34P5/c1-55(2)25-15-26-56(3)27-16-28-57(4)29-17-30-58(5)31-18-32-59(6)33-19-34-60(7)35-20-36-61(8)37-21-38-62(9)39-22-40-63(10)41-23-42-64(11)43-24-44-65(12)45-46-107-122(103,104)118-123(105,106)117-82-75(84-67(14)89)77(95)79(72(48-86)114-82)115-81-74(83-66(13)88)78(96)80(73(49-87)113-81)116-121(101,102)111-53-69(91)52-109-119(97,98)108-50-68(90)51-110-120(99,100)112-54-71(93)76(94)70(92)47-85/h25,27,29,31,33,35,37,39,41,43,45,68-82,85-87,90-96H,15-24,26,28,30,32,34,36,38,40,42,44,46-54H2,1-14H3,(H,83,88)(H,84,89)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)/p-7/b56-27+,57-29+,58-31-,59-33-,60-35-,61-37-,62-39-,63-41-,64-43-,65-45-/t68-,69+,70-,71+,72+,73+,74+,75+,76-,77+,78+,79+,80+,81-,82+/m0/s1 C82H136N2O34P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_12840 InChIKey WAOFXEGPSUNZBC-OBFQLUBXSA-G Marvin 26.1 7 2026-09-22 +POLYMER_12870 SMILE CC=O C2H4O 0 Marvin 26.1 7 2026-09-22 +POLYMER_12870 InChI InChI=1S/C2H4O/c1-2-3/h2H,1H3 C2H4O 0 Marvin 26.1 7 2026-09-22 +POLYMER_12870 InChIKey IKHGUXGNUITLKF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_12871 SMILE CCO C2H6O 0 Marvin 26.1 7 2026-09-22 +POLYMER_12871 InChI InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3 C2H6O 0 Marvin 26.1 7 2026-09-22 +POLYMER_12871 InChIKey LFQSCWFLJHTTHZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_12939 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_12939 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_12939 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12940 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1C2=CC(=O)C=CC2=Cc2c([O-])nc(O)nc12)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_12940 InChI InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H25N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_12940 InChIKey RSZBQCOVWYZBFJ-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +POLYMER_12983 SMILE O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O C6H11O9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_12983 InChI InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/p-2/t2-,3-,4+,5-,6+/m1/s1 C6H11O9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_12983 InChIKey NBSCHQHZLSJFNQ-DVKNGEFBSA-L Marvin 26.1 7 2026-09-22 +POLYMER_13088 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13088 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13088 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-22 +POLYMER_13093 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-22 +POLYMER_13093 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-22 +POLYMER_13093 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13094 SMILE CC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C13H24O10 0 Marvin 26.1 7 2026-09-22 +POLYMER_13094 InChI InChI=1S/C13H24O10/c1-2-5-7(16)9(18)10(19)12(21-5)23-13(4-15)11(20)8(17)6(3-14)22-13/h5-12,14-20H,2-4H2,1H3/t5-,6-,7-,8-,9+,10-,11+,12-,13+/m1/s1 C13H24O10 0 Marvin 26.1 7 2026-09-22 +POLYMER_13094 InChIKey SPZBBERMIORPHS-WSPRHHJNSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13111 SMILE CSCCC[C@H]([NH3+])C([O-])=O C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +POLYMER_13111 InChI InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 C6H13NO2S 0 Marvin 26.1 7 2026-09-22 +POLYMER_13111 InChIKey SFSJZXMDTNDWIX-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13112 SMILE CSCCC[C@H](NO)C([O-])=O C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13112 InChI InChI=1S/C6H13NO3S/c1-11-4-2-3-5(7-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO3S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13112 InChIKey ICWHQHNAQWNMTM-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13113 SMILE CSCCC[C@H](N(O)O)C([O-])=O C6H12NO4S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13113 InChI InChI=1S/C6H13NO4S/c1-12-4-2-3-5(6(8)9)7(10)11/h5,10-11H,2-4H2,1H3,(H,8,9)/p-1/t5-/m0/s1 C6H12NO4S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13113 InChIKey CTFNBPCKMHCTPC-YFKPBYRVSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13114 SMILE CSCCC\C=N\O C5H11NOS 0 Marvin 26.1 7 2026-09-22 +POLYMER_13114 InChI InChI=1S/C5H11NOS/c1-8-5-3-2-4-6-7/h4,7H,2-3,5H2,1H3/b6-4+ C5H11NOS 0 Marvin 26.1 7 2026-09-22 +POLYMER_13114 InChIKey DNYWTMVKWUGHCB-GQCTYLIASA-N Marvin 26.1 7 2026-09-22 +POLYMER_13138 SMILE CSCCC\C(SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O)=N/O C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_13138 InChI InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-3/b19-12+/t9-,10-/m0/s1 C15H23N4O7S2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_13138 InChIKey MZIFZNVMGWJZJS-VLYKUNOGSA-K Marvin 26.1 7 2026-09-22 +POLYMER_13139 SMILE CSCCCC=[N+]([O-])[O-] C5H10NO2S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13139 InChI InChI=1S/C5H10NO2S/c1-9-5-3-2-4-6(7)8/h4H,2-3,5H2,1H3/q-1 C5H10NO2S -1 Marvin 26.1 7 2026-09-22 +POLYMER_13139 InChIKey SJUKAEKKQBVJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13191 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\O C11H21NO6S2 0 Marvin 26.1 7 2026-09-22 +POLYMER_13191 InChI InChI=1S/C11H21NO6S2/c1-19-4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)18-11/h6,8-11,13-17H,2-5H2,1H3/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H21NO6S2 0 Marvin 26.1 7 2026-09-22 +POLYMER_13191 InChIKey OYTRJEKRRFSKHF-IIPHORNXSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13194 SMILE CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13194 InChI InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1 C11H20NO9S3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13194 InChIKey ZCZCVJVUJGULMO-IIPHORNXSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13195 SMILE CS(=O)CCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N\OS([O-])(=O)=O C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13195 InChI InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-/t6-,8-,9+,10-,11+,24?/m1/s1 C11H20NO10S3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13195 InChIKey PHYYADMVYQURSX-XEAHXTBRSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13257 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13257 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13257 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13258 SMILE OC1=NC(=[NH2+])NC2=C1N1CN(C[C@H]1CN2)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13258 InChI InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-1/t12-,13+/m1/s1 C20H22N7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13258 InChIKey QYNUQALWYRSVHF-OLZOCXBDSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13355 SMILE CSCCC\C(SC[C@H]([NH3+])C([O-])=NCC([O-])=O)=N/O C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13355 InChI InChI=1S/C10H19N3O4S2/c1-18-4-2-3-8(13-17)19-6-7(11)10(16)12-5-9(14)15/h7,17H,2-6,11H2,1H3,(H,12,16)(H,14,15)/p-1/b13-8+/t7-/m0/s1 C10H18N3O4S2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_13355 InChIKey CRFBBNBNLWWNBP-AXGKHFFLSA-M Marvin 26.1 7 2026-09-22 +POLYMER_13379 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]3CO[C@@](C)(O[C@@H]23)C([O-])=O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C62H88O51 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13379 InChI InChI=1S/C62H92O51/c1-13(66)6-22(69)103-43-34(81)57(102-20-11-93-61(4,59(88)89)112-40(20)43)109-44-35(82)56(101-21-12-94-62(5,60(90)91)113-41(21)44)105-37-17(8-64)99-53(30(77)26(37)73)104-36-16(7-63)98-52(29(76)25(36)72)92-10-19-39(32(79)46(51(87)97-19)95-14(2)67)106-54-31(78)27(74)38(18(9-65)100-54)107-58-47(96-15(3)68)33(80)42(48(111-58)50(85)86)108-55-28(75)23(70)24(71)45(110-55)49(83)84/h13,16-21,23-48,51-58,63-66,70-82,87H,6-12H2,1-5H3,(H,83,84)(H,85,86)(H,88,89)(H,90,91)/p-4/t13?,16-,17-,18-,19-,20-,21-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,46-,47-,48+,51+,52-,53+,54+,55-,56+,57+,58-,61-,62+/m1/s1 C62H88O51 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13379 InChIKey LMELMFBYXZIFRD-QYNMVOIMSA-J Marvin 26.1 7 2026-09-22 +POLYMER_13431 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/COP([O-])(=O)OP([O-])([O-])=O C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_13431 InChI InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b18-11+,19-13+,20-15- C20H33O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_13431 InChIKey OINNEUNVOZHBOX-KWBDAJKESA-K Marvin 26.1 7 2026-09-22 +POLYMER_13458 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_13458 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_13458 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13675 SMILE CC(C)=CCC\C(C)=C\C=O C10H16O 0 Marvin 26.1 7 2026-09-22 +POLYMER_13675 InChI InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+ C10H16O 0 Marvin 26.1 7 2026-09-22 +POLYMER_13675 InChIKey WTEVQBCEXWBHNA-JXMROGBWSA-N Marvin 26.1 7 2026-09-22 +POLYMER_13676 SMILE CC(C)=CCC\C(C)=C\CSC[C@H]([NH3+])C([O-])=O C13H23NO2S 0 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +POLYMER_13733 InChI InChI=1S/C34H58N16O16/c35-14(10-21(51)45-15(28(59)60)4-1-7-42-32(36)37)25(56)48-18(11-22(52)46-16(29(61)62)5-2-8-43-33(38)39)26(57)49-19(27(58)50-20(31(65)66)13-24(54)55)12-23(53)47-17(30(63)64)6-3-9-44-34(40)41/h14-20H,1-13,35H2,(H,45,51)(H,46,52)(H,47,53)(H,48,56)(H,49,57)(H,50,58)(H,54,55)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H4,36,37,42)(H4,38,39,43)(H4,40,41,44)/p-7/t14-,15-,16-,17-,18-,19-,20-/m0/s1 C34H51N16O16 -7 Marvin 26.1 7 2026-09-22 +POLYMER_13733 InChIKey XGIYQBSRCUVADZ-RBZZARIASA-G Marvin 26.1 7 2026-09-22 +POLYMER_13734 SMILE NC(=[NH2+])NCCC[C@H](N=C([O-])C[C@H]([NH3+])C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=N[C@@H](CC([O-])=N[C@@H](CCCNC(N)=[NH2+])C([O-])=O)C([O-])=O)C([O-])=O C30H48N15O13 -5 Marvin 26.1 7 2026-09-22 +POLYMER_13734 InChI InChI=1S/C30H53N15O13/c31-13(10-19(46)41-14(24(51)52)4-1-7-38-28(32)33)22(49)44-17(11-20(47)42-15(25(53)54)5-2-8-39-29(34)35)23(50)45-18(27(57)58)12-21(48)43-16(26(55)56)6-3-9-40-30(36)37/h13-18H,1-12,31H2,(H,41,46)(H,42,47)(H,43,48)(H,44,49)(H,45,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/p-5/t13-,14-,15-,16-,17-,18-/m0/s1 C30H48N15O13 -5 Marvin 26.1 7 2026-09-22 +POLYMER_13734 InChIKey SHZNCSVWZLZUED-QQCJEOGWSA-I Marvin 26.1 7 2026-09-22 +POLYMER_13849 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13849 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13849 InChIKey YMRGBHXQASMOMH-MMPMEFKSSA-J Marvin 26.1 7 2026-09-22 +POLYMER_13850 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13850 InChI InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-4/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H19NO18S2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_13850 InChIKey YMRGBHXQASMOMH-FWMKGIEWSA-J Marvin 26.1 7 2026-09-22 +POLYMER_14004 SMILE CC(O)CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](OC[C@H]5O[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H](O)[C@H]6OC(C)=O)C([O-])=O)[C@H](O)[C@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@@H]2O)O[C@@H]2CO[C@](C)(O[C@H]12)C([O-])=O C59H87O49 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14004 InChI InChI=1S/C59H90O49/c1-12(64)5-21(67)99-43-35(81)56(98-20-11-90-59(4,58(87)88)108-40(20)43)104-41-22(68)15(6-60)94-55(34(41)80)101-37-17(8-62)96-52(30(76)26(37)72)100-36-16(7-61)95-51(29(75)25(36)71)89-10-19-39(32(78)45(50(86)93-19)91-13(2)65)102-53-31(77)27(73)38(18(9-63)97-53)103-57-46(92-14(3)66)33(79)42(47(107-57)49(84)85)105-54-28(74)23(69)24(70)44(106-54)48(82)83/h12,15-20,22-47,50-57,60-64,68-81,86H,5-11H2,1-4H3,(H,82,83)(H,84,85)(H,87,88)/p-3/t12?,15-,16-,17-,18-,19-,20-,22-,23+,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35-,36-,37-,38-,39-,40+,41+,42+,43-,44+,45-,46-,47+,50+,51-,52+,53+,54-,55+,56+,57-,59-/m1/s1 C59H87O49 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14004 InChIKey QFIXNMXRCCTKLZ-IEGWRHROSA-K Marvin 26.1 7 2026-09-22 +POLYMER_14053 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14053 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14053 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-22 +POLYMER_14055 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14055 InChI InChI=1S/C105H175NO47P2/c1-54(2)24-14-25-55(3)26-15-27-56(4)28-16-29-57(5)30-17-31-58(6)32-18-33-59(7)34-19-35-60(8)36-20-37-61(9)38-21-39-62(10)40-22-41-63(11)42-23-43-64(12)44-45-136-154(132,133)153-155(134,135)152-98-74(106-65(13)115)91(78(119)69(49-110)137-98)145-100-87(128)93(80(121)70(50-111)139-100)147-102-90(131)95(82(123)73(53-114)141-102)149-104-97(85(126)77(118)67(47-108)143-104)151-105-96(84(125)76(117)68(48-109)144-105)150-103-89(130)94(81(122)72(52-113)142-103)148-101-88(129)92(79(120)71(51-112)140-101)146-99-86(127)83(124)75(116)66(46-107)138-99/h24,26,28,30,32,34,36,38,40,42,44,66-105,107-114,116-131H,14-23,25,27,29,31,33,35,37,39,41,43,45-53H2,1-13H3,(H,106,115)(H,132,133)(H,134,135)/p-3/b55-26+,56-28+,57-30-,58-32-,59-34-,60-36-,61-38-,62-40-,63-42-,64-44-/t66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98-,99-,100-,101-,102-,103-,104-,105-/m1/s1 C105H172NO47P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14055 InChIKey PEKCGWVETOEGDP-YFNJDAGPSA-K Marvin 26.1 7 2026-09-22 +POLYMER_14060 SMILE CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]7CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]7O)[C@@H]6O)[C@@H]5O)O[C@@H]4C([O-])=O)[C@@H]3NC(C)=O)O[C@@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C54H81N3O44R2 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14061 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38R2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14256 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14256 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14256 InChIKey CGWVOSJMYGNKHF-OGSIEJPESA-F Marvin 26.1 7 2026-09-22 +POLYMER_14257 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14257 InChI InChI=1S/C90H156N3O39P5/c1-57(2)26-16-27-58(3)28-17-29-59(4)30-18-31-60(5)32-19-33-61(6)34-20-35-62(7)36-21-37-63(8)38-22-39-64(9)40-23-41-65(10)42-24-43-66(11)44-25-45-67(12)46-47-119-136(115,116)132-137(117,118)131-90-80(93-70(15)100)84(107)86(75(50-96)127-90)129-89-79(92-69(14)99)85(108)87(76(51-97)126-89)130-135(113,114)123-55-72(102)54-121-133(109,110)120-52-71(101)53-122-134(111,112)124-56-77(81(104)73(103)48-94)128-88-78(91-68(13)98)83(106)82(105)74(49-95)125-88/h26,28,30,32,34,36,38,40,42,44,46,71-90,94-97,101-108H,16-25,27,29,31,33,35,37,39,41,43,45,47-56H2,1-15H3,(H,91,98)(H,92,99)(H,93,100)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)/p-8/b58-28+,59-30+,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-,67-46-/t71-,72+,73+,74+,75+,76+,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88-,89-,90+/m0/s1 C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14257 InChIKey CGWVOSJMYGNKHF-YGDOCYKRSA-F Marvin 26.1 7 2026-09-22 +POLYMER_14260 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H150N2O41P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_14260 InChI InChI=1S/C90H157N2O41P5/c1-56(2)25-15-26-57(3)27-16-28-58(4)29-17-30-59(5)31-18-32-60(6)33-19-34-61(7)35-20-36-62(8)37-21-38-63(9)39-22-40-64(10)41-23-42-65(11)43-24-44-66(12)45-46-120-137(116,117)133-138(118,119)132-89-78(92-68(14)98)82(106)86(74(49-95)128-89)130-88-77(91-67(13)97)83(107)87(75(50-96)127-88)131-136(114,115)122-52-69(99)51-121-134(110,111)123-53-71(101)79(103)72(102)54-124-135(112,113)125-55-76(80(104)70(100)47-93)129-90-85(109)84(108)81(105)73(48-94)126-90/h25,27,29,31,33,35,37,39,41,43,45,69-90,93-96,99-109H,15-24,26,28,30,32,34,36,38,40,42,44,46-55H2,1-14H3,(H,91,97)(H,92,98)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)/p-7/b57-27+,58-29+,59-31-,60-33-,61-35-,62-37-,63-39-,64-41-,65-43-,66-45-/t69-,70-,71+,72-,73-,74-,75-,76+,77-,78-,79+,80-,81-,82-,83-,84+,85-,86-,87-,88+,89-,90+/m1/s1 C90H150N2O41P5 -7 Marvin 26.1 7 2026-09-22 +POLYMER_14260 InChIKey WXIJINYZLXBCSY-OFWDLEKISA-G Marvin 26.1 7 2026-09-22 +POLYMER_14274 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@H]1O C18H26O17 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14274 InChI InChI=1S/C18H28O17/c1-2-3(19)5(21)12(35-17-9(25)4(20)6(22)11(34-17)14(26)27)18(31-2)33-10-7(23)8(24)16(30)32-13(10)15(28)29/h2-13,16-25,30H,1H3,(H,26,27)(H,28,29)/p-2/t2-,3-,4-,5+,6+,7+,8+,9+,10+,11-,12+,13-,16-,17+,18-/m0/s1 C18H26O17 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14274 InChIKey IZRLTPJODRHEPZ-NHBGCNMISA-L Marvin 26.1 7 2026-09-22 +POLYMER_14276 SMILE C[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C([O-])=O)[C@H](O)[C@H](O)[C@H]1O C12H19O11 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14276 InChI InChI=1S/C12H20O11/c1-2-3(13)4(14)7(17)12(21-2)23-8-5(15)6(16)11(20)22-9(8)10(18)19/h2-9,11-17,20H,1H3,(H,18,19)/p-1/t2-,3-,4+,5+,6+,7+,8+,9-,11-,12-/m0/s1 C12H19O11 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14276 InChIKey YLAIFAUCSMMVDB-QGINKGDOSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14279 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14279 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14279 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14280 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14280 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14280 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14295 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]4O)[C@@H]3O)[C@@H]2O)O[C@@H]1C([O-])=O C40H61N2O33R2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14296 SMILE OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14296 InChI InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14296 InChIKey RFSUNEUAIZKAJO-ARQDHWQXSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14299 SMILE O[C@@H]1OC([C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14299 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2-,3-,4?,6+/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14299 InChIKey AEMOLEFTQBMNLQ-QTWKXLRFSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14300 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CN(C=O)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14300 InChI InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)23-11(7-22-16)8-27(9-28)12-3-1-10(2-4-12)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,11,13,23H,5-8H2,(H7,21,22,24,25,26,29,30,31,32,33,34)/p-1/t11-,13+/m1/s1 C20H22N7O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14300 InChIKey WKOWRCTYXJZVDS-YPMHNXCESA-M Marvin 26.1 7 2026-09-22 +POLYMER_14301 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]6CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)O[C@@H]3C([O-])=O)[C@@H]2NC(C)=O)O[C@@H]1C([O-])=O C48H74N3O38R2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14302 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_14302 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_14302 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14303 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14303 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14303 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14304 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14304 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_14304 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14315 SMILE CC([O-])=N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14315 InChI InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/p-2/t5-,6+,7+,8+,9+,11+/m0/s1 C11H17NO9 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14315 InChIKey SQVRNKJHWKZAKO-YRMXFSIDSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14316 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14316 InChI InChI=1S/C13H21NO10/c1-5(16)14-9-7(18)3-13(22,12(20)21)24-11(9)10(8(19)4-15)23-6(2)17/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14316 InChIKey DUOKWMWKFGDUDQ-CTAKWSDESA-L Marvin 26.1 7 2026-09-22 +POLYMER_14317 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O)[C@H]1N=C(C)[O-])C([O-])=O C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14317 InChI InChI=1S/C13H21NO10/c1-5(15)14-9-7(17)3-13(22,12(20)21)24-11(9)10(19)8(18)4-23-6(2)16/h7-11,17-19,22H,3-4H2,1-2H3,(H,14,15)(H,20,21)/p-2/t7-,8+,9+,10+,11+,13+/m0/s1 C13H19NO10 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14317 InChIKey NYWZBRWKDRMPAS-CTAKWSDESA-L Marvin 26.1 7 2026-09-22 +POLYMER_14318 SMILE CC([O-])=N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C([O-])=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C17H27NO14 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14318 InChI InChI=1S/C17H29NO14/c1-5(21)18-9-7(30-15-13(26)12(25)11(24)8(4-20)31-15)2-17(29,16(27)28)32-14(9)10(23)6(22)3-19/h6-15,19-20,22-26,29H,2-4H2,1H3,(H,18,21)(H,27,28)/p-2/t6-,7+,8-,9-,10-,11-,12+,13-,14-,15+,17-/m1/s1 C17H27NO14 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14318 InChIKey BNNCALNVANBFHN-ROFAUIFSSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14319 SMILE CC(=O)O[C@H]([C@H](O)CO)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14319 InChI InChI=1S/C19H31NO15/c1-6(23)20-11-9(33-17-14(28)13(27)12(26)10(5-22)34-17)3-19(31,18(29)30)35-16(11)15(8(25)4-21)32-7(2)24/h8-17,21-22,25-28,31H,3-5H2,1-2H3,(H,20,23)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13+,14-,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14319 InChIKey YKZPVSFKQHPOSZ-LAOOHWDHSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14320 SMILE CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@](O)(C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1N=C(C)[O-])C([O-])=O C19H29NO15 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14320 InChI InChI=1S/C19H31NO15/c1-6(22)20-11-9(33-17-15(28)14(27)13(26)10(4-21)34-17)3-19(31,18(29)30)35-16(11)12(25)8(24)5-32-7(2)23/h8-17,21,24-28,31H,3-5H2,1-2H3,(H,20,22)(H,29,30)/p-2/t8-,9+,10-,11-,12-,13-,14+,15-,16-,17+,19-/m1/s1 C19H29NO15 -2 Marvin 26.1 7 2026-09-22 +POLYMER_14320 InChIKey MYZXUOMJMQHLFC-QFGXBROESA-L Marvin 26.1 7 2026-09-22 +POLYMER_14378 SMILE C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c(O)nc(O)nc12)C([O-])=N[C@@H](CCC([O-])=O)C([O-])=O C24H27N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_14378 InChI InChI=1S/C24H31N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,7,10,14,16-17,19,29-31,34H,4-6,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/p-4/t10-,14-,16-,17+,19-/m0/s1 C24H27N4O15P -4 Marvin 26.1 7 2026-09-22 +POLYMER_14378 InChIKey DMICLQAOWNFPQB-LADHFWMSSA-J Marvin 26.1 7 2026-09-22 +POLYMER_14396 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C31H56O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_14396 InChI InChI=1S/C31H57O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h13,15,17,22,26-35H,7-12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1 C31H56O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_14396 InChIKey UEMWSLAAOAZKOB-DVDHLLHCSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14397 SMILE CC(C)CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CCC(C)CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@H]1O C37H63O15P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14397 InChI InChI=1S/C37H65O15P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-48-53(46,47)52-37-32(43)33(28(39)27(21-38)49-37)50-36-31(42)29(40)30(41)34(51-36)35(44)45/h13,15,17,22,26-34,36-43H,7-12,14,16,18-21H2,1-6H3,(H,44,45)(H,46,47)/p-2/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31-,32-,33+,34+,36-,37+/m1/s1 C37H63O15P -2 Marvin 26.1 7 2026-09-22 +POLYMER_14397 InChIKey GKCADYSJQOLXPG-RLYBHGLRSA-L Marvin 26.1 7 2026-09-22 +POLYMER_14414 SMILE CC=C(C)C C5H10 0 Marvin 26.1 7 2026-09-22 +POLYMER_14414 InChI InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3 C5H10 0 Marvin 26.1 7 2026-09-22 +POLYMER_14414 InChIKey BKOOMYPCSUNDGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14464 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14464 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14464 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14465 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14465 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14465 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14481 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C39H58N8O20 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14481 InChI InChI=1S/C39H66N8O20/c1-15(32(55)43-17(3)36(59)60)42-35(58)21(9-7-8-12-40)46-25(52)11-10-22(37(61)62)47-33(56)16(2)41-34(57)18(4)64-31-27(45-20(6)51)38(63)65-24(14-49)30(31)67-39-26(44-19(5)50)29(54)28(53)23(13-48)66-39/h15-18,21-24,26-31,38-39,48-49,53-54,63H,7-14,40H2,1-6H3,(H,41,57)(H,42,58)(H,43,55)(H,44,50)(H,45,51)(H,46,52)(H,47,56)(H,59,60)(H,61,62)/p-8/t15-,16+,17-,18-,21+,22-,23-,24-,26-,27-,28-,29-,30-,31-,38-,39+/m1/s1 C39H58N8O20 -8 Marvin 26.1 7 2026-09-22 +POLYMER_14481 InChIKey JOINUXSTSJWDMM-LBOHFPEDSA-F Marvin 26.1 7 2026-09-22 +POLYMER_14482 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCCN=C([O-])C[C@@H]([NH3+])C([O-])=O)C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C43H61N9O23 -10 Marvin 26.1 7 2026-09-22 +POLYMER_14482 InChI InChI=1S/C43H71N9O23/c1-16(35(61)48-18(3)39(65)66)47-38(64)23(9-7-8-12-45-28(58)13-22(44)40(67)68)51-27(57)11-10-24(41(69)70)52-36(62)17(2)46-37(63)19(4)72-34-30(50-21(6)56)42(71)73-26(15-54)33(34)75-43-29(49-20(5)55)32(60)31(59)25(14-53)74-43/h16-19,22-26,29-34,42-43,53-54,59-60,71H,7-15,44H2,1-6H3,(H,45,58)(H,46,63)(H,47,64)(H,48,61)(H,49,55)(H,50,56)(H,51,57)(H,52,62)(H,65,66)(H,67,68)(H,69,70)/p-10/t16-,17+,18-,19-,22-,23+,24-,25-,26-,29-,30-,31-,32-,33-,34-,42-,43+/m1/s1 C43H61N9O23 -10 Marvin 26.1 7 2026-09-22 +POLYMER_14482 InChIKey UURVLNBFAKAOHX-BMWWWBHFSA-D Marvin 26.1 7 2026-09-22 +POLYMER_14484 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14484 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_14484 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +POLYMER_14499 SMILE O[C@@H]1CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H]3CO[C@@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)[C@H]2O)[C@H](O)[C@H]1O C21H33O19 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14499 InChI InChI=1S/C21H34O19/c22-4-1-35-19(13(29)7(4)23)37-6-3-36-21(38-5-2-34-18(33)12(28)8(5)24)16(9(6)25)40-20-14(30)10(26)11(27)15(39-20)17(31)32/h4-16,18-30,33H,1-3H2,(H,31,32)/p-1/t4-,5-,6-,7+,8+,9+,10+,11+,12-,13-,14-,15+,16-,18-,19+,20-,21+/m1/s1 C21H33O19 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14499 InChIKey GPEOEAOYOXIFLP-IKLRGTITSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14500 SMILE CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@@H](CO[C@H]2O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1C([O-])=O C22H35O19 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14500 InChI InChI=1S/C22H36O19/c1-34-15-11(27)14(30)21(41-17(15)18(31)32)40-16-10(26)7(38-20-13(29)8(24)5(23)2-36-20)4-37-22(16)39-6-3-35-19(33)12(28)9(6)25/h5-17,19-30,33H,2-4H2,1H3,(H,31,32)/p-1/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14-,15+,16-,17+,19-,20+,21+,22+/m1/s1 C22H35O19 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14500 InChIKey IBPXPPHZZQVGHN-NPARFUQOSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14518 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14518 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14518 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14519 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14519 InChI InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m1/s1 C4H7O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14519 InChIKey WHBMMWSBFZVSSR-GSVOUGTGSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14520 SMILE C[C@@H](O)CC([O-])=O C4H7O3 -1 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +POLYMER_14554 InChIKey BKOOMYPCSUNDGP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14570 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14570 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14570 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-22 +POLYMER_14571 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14571 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14571 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-22 +POLYMER_14572 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14572 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 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InChI=1S/C18H32N2O27S4/c21-1-3-7(22)8(23)6(20-49(32,33)34)17(43-3)45-12-10(25)13(47-51(38,39)40)18(46-14(12)15(26)27)44-11-4(2-41-50(35,36)37)42-16(28)5(9(11)24)19-48(29,30)31/h3-14,16-25,28H,1-2H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-5/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-22 +POLYMER_14602 InChIKey LKURSDKEXOHXBE-BCMGMHEASA-I Marvin 26.1 7 2026-09-22 +POLYMER_14606 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7R2 1 Marvin 26.1 7 2026-09-22 +POLYMER_14607 SMILE OC[C@H]1O[C@H](Oc2ccc(C[C@H]([NH2+][*])C([*])=O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C15H20NO7R2 1 Marvin 26.1 7 2026-09-22 +POLYMER_14621 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COS([O-])(=O)=O)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C18H28N2O27S4 -4 Marvin 26.1 7 2026-09-22 +POLYMER_14621 InChI InChI=1S/C18H32N2O27S4/c19-5-8(22)7(21)3(1-40-49(31,32)33)43-17(5)45-12-10(24)13(47-51(37,38)39)18(46-14(12)15(25)26)44-11-4(2-41-50(34,35)36)42-16(27)6(9(11)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H28N2O27S4 -4 Marvin 26.1 7 2026-09-22 +POLYMER_14621 InChIKey PRLIYKXXLFYLTJ-BCMGMHEASA-J Marvin 26.1 7 2026-09-22 +POLYMER_14671 SMILE OCCOC(=O)c1ccc(o1)C([O-])=O C8H7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14671 InChI InChI=1S/C8H8O6/c9-3-4-13-8(12)6-2-1-5(14-6)7(10)11/h1-2,9H,3-4H2,(H,10,11)/p-1 C8H7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14671 InChIKey TVAULEXYEOZOPM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_14672 SMILE OCCOC(=O)c1ccc(o1)C([O-])=O C8H7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14672 InChI InChI=1S/C8H8O6/c9-3-4-13-8(12)6-2-1-5(14-6)7(10)11/h1-2,9H,3-4H2,(H,10,11)/p-1 C8H7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14672 InChIKey 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InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 C12H22O11 0 Marvin 26.1 7 2026-09-22 +POLYMER_14709 InChIKey HDTRYLNUVZCQOY-LIZSDCNHSA-N Marvin 26.1 7 2026-09-22 +POLYMER_14734 SMILE O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C([O-])=O C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14734 InChI InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/p-1/t1-,2+,3+,4-,6-/m0/s1 C6H9O7 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14734 InChIKey AEMOLEFTQBMNLQ-BKBMJHBISA-M Marvin 26.1 7 2026-09-22 +POLYMER_14738 SMILE OC1=NC(=[NH2+])[N-]C2=C1N[C@@H](CNc1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C[NH2+]2 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_14738 InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,23H,5-8H2,(H8,20,21,22,24,25,26,27,28,29,30,31,32)/p-1/t11-,12-/m0/s1 C19H22N7O6 -1 Marvin 26.1 7 2026-09-22 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26.1 7 2026-09-22 +POLYMER_15259 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](OP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@H](O)COP([O-])(=O)OC[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@@H](O)CO)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-] C90H148N3O39P5 -8 Marvin 26.1 7 2026-09-22 +POLYMER_15259 InChI 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[O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9R2 -2 Marvin 26.1 7 2026-09-22 +POLYMER_15675 SMILE [O-]C(=O)CC[C@H](NC(=O)[C@H](CCC([O-])=O)NC(=O)CC[C@H]([NH2+][*])C([*])=O)C([O-])=O C15H19N3O9R2 -2 Marvin 26.1 7 2026-09-22 +POLYMER_15895 SMILE OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_15895 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_15895 InChIKey WQZGKKKJIJFFOK-RWOPYEJCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_16082 SMILE OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_16082 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_16082 InChIKey WQZGKKKJIJFFOK-VFUOTHLCSA-N Marvin 26.1 7 2026-09-22 +POLYMER_16094 SMILE COC(=O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O C7H12O7 0 Marvin 26.1 7 2026-09-22 +POLYMER_16094 InChI InChI=1S/C7H12O7/c1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h2-6,8-11H,1H3/t2-,3+,4+,5-,6-/m0/s1 C7H12O7 0 Marvin 26.1 7 2026-09-22 +POLYMER_16094 InChIKey DICCNWCUKCYGNF-KGJVWPDLSA-N Marvin 26.1 7 2026-09-22 +POLYMER_16922 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_16922 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_16922 InChIKey SRNWOUGRCWSEMX-ZQSHOCFMSA-M Marvin 26.1 7 2026-09-22 +POLYMER_16923 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_16923 InChI InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/p-1/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1 C15H22N5O14P2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_16923 InChIKey SRNWOUGRCWSEMX-ZQSHOCFMSA-M Marvin 26.1 7 2026-09-22 +POLYMER_16941 SMILE [NH3+][C@@H]([*])C(=O)N[C@@H]([*])C([O-])=O C4H6N2O3R2 0 Marvin 26.1 7 2026-09-22 +POLYMER_17146 SMILE O[C@H]([*])CC([O-])=O C3H4O3R -1 Marvin 26.1 7 2026-09-22 +POLYMER_17147 SMILE O[C@H]([*])CC([O-])=O C3H4O3R -1 Marvin 26.1 7 2026-09-22 +POLYMER_17208 SMILE [O-]C(=O)CNC(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C9H13N3O5R2 0 Marvin 26.1 7 2026-09-22 +POLYMER_17209 SMILE [O-]C(=O)CNC(=O)CNC(=O)CC[C@H]([NH2+][*])C([*])=O C9H13N3O5R2 0 Marvin 26.1 7 2026-09-22 +POLYMER_17339 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +POLYMER_17340 SMILE O[C@H]1C[C@H]([*])O[C@@H]1COP([O-])([O-])=O C5H8O6PR -2 Marvin 26.1 7 2026-09-22 +POLYMER_17341 SMILE Nc1nc2n(cnc2c(N)[nH+]1)[C@H]1C[C@H](O)[C@@H](COP([O-])(=O)O[C@H]2C[C@H]([*])O[C@@H]2COP([O-])([O-])=O)O1 C15H21N6O11P2R -2 Marvin 26.1 7 2026-09-22 +POLYMER_17342 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +POLYMER_17343 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +POLYMER_17344 SMILE O[C@@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)O[C@H]1[*] C5H8O7PR -2 Marvin 26.1 7 2026-09-22 +POLYMER_17347 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)O[C@@H]2[C@@H](COP([O-])([O-])=O)O[C@@H]([*])[C@@H]2O)[C@@H](O)[C@H]1O C15H20N5O13P2R -2 Marvin 26.1 7 2026-09-22 +POLYMER_17348 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)O[C@H]1[C@@H](O)[C@H]([*])O[C@@H]1COP([O-])([O-])=O)N1C=CC(=O)NC1=O C14H18N2O15P2R -3 Marvin 26.1 7 2026-09-22 +POLYMER_17484 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C52H86N3O48P3R2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_17485 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C52H86N3O48P3R2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_17486 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C58H93N3O54P3R2 -5 Marvin 26.1 7 2026-09-22 +POLYMER_17487 SMILE C[C@@H](O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](OS([O-])(=O)=O)[C@H]7O)C([O-])=O)[C@H]6O)[C@H]5O)C([O-])=O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H](O)CO)[C@H]3NC(C)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O)[C@H]([NH2+][*])C([*])=O C58H92N3O57P3R2S -6 Marvin 26.1 7 2026-09-22 +POLYMER_17746 SMILE CSCCCC([S-])=NO C5H10NOS2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_17746 InChI InChI=1S/C5H11NOS2/c1-9-4-2-3-5(8)6-7/h7H,2-4H2,1H3,(H,6,8)/p-1 C5H10NOS2 -1 Marvin 26.1 7 2026-09-22 +POLYMER_17746 InChIKey LQVOUPXXRIMQIM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9514 SMILE CC(C)=CCc1cc(ccc1O)C([O-])=O C12H13O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9514 InChI InChI=1S/C12H14O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7,13H,4H2,1-2H3,(H,14,15)/p-1 C12H13O3 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9514 InChIKey LBSJJNAMGVDGCU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9516 SMILE CC(C)=CCc1ccccc1O C11H14O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9516 InChI InChI=1S/C11H14O/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-7,12H,8H2,1-2H3 C11H14O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9516 InChIKey GLOBOHBQKQLVIS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9517 SMILE CC(CCOP([O-])([O-])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H43O4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9517 InChI InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)/p-2/b22-13+,23-15+,24-17- C25H43O4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9517 InChIKey GYBNOAFGEKAZTA-QOLULZROSA-L Marvin 26.1 7 2026-09-22 +POLYMER_9518 SMILE CC(CCOP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C33H56NO9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9518 InChI InChI=1S/C33H58NO9P/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-41-44(39,40)43-33-30(34-28(7)36)32(38)31(37)29(22-35)42-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)/p-2/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H56NO9P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9518 InChIKey BJAFYRSZBSGAET-QQFUYBAXSA-L Marvin 26.1 7 2026-09-22 +POLYMER_9519 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C33H56NO12P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9519 InChI InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/p-3/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1 C33H56NO12P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9519 InChIKey NSVKTXNITHYTDN-QQFUYBAXSA-K Marvin 26.1 7 2026-09-22 +POLYMER_9520 SMILE CC(CCOP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-])CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H68N2O17P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_9520 InChI InChI=1S/C41H72N2O17P2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-18-28(5)19-12-20-29(6)21-22-55-61(51,52)60-62(53,54)59-41-35(43-31(8)47)38(50)39(33(24-45)57-41)58-40-34(42-30(7)46)37(49)36(48)32(23-44)56-40/h13,15,17,19,29,32-41,44-45,48-50H,9-12,14,16,18,20-24H2,1-8H3,(H,42,46)(H,43,47)(H,51,52)(H,53,54)/p-4/b26-15+,27-17+,28-19-/t29?,32-,33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1 C41H68N2O17P2 -4 Marvin 26.1 7 2026-09-22 +POLYMER_9520 InChIKey QBRZRKKUHJLMCY-HRUJLXCPSA-J Marvin 26.1 7 2026-09-22 +POLYMER_9521 SMILE CC(CCO)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H44O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9521 InChI InChI=1S/C25H44O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,25-26H,7-10,12,14,16,18-20H2,1-6H3/b22-13+,23-15+,24-17- C25H44O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9521 InChIKey KLGBTYNAYAZPFD-QOLULZROSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9524 SMILE CCCCCCCCCCCCCCCC(=O)OCCC(C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C41H74O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9524 InChI InChI=1S/C41H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-33-41(42)43-35-34-40(7)32-24-31-39(6)30-23-29-38(5)28-22-27-37(4)26-21-25-36(2)3/h25,27,29,31,40H,8-24,26,28,30,32-35H2,1-7H3/b37-27+,38-29+,39-31- C41H74O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9524 InChIKey UMGKAWSVZSRORY-JCZQIMENSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9525 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CO C25H42O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9525 InChI InChI=1S/C25H42O/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-26/h11,13,15,17,19,26H,7-10,12,14,16,18,20H2,1-6H3/b22-13+,23-15+,24-17-,25-19- C25H42O 0 Marvin 26.1 7 2026-09-22 +POLYMER_9525 InChIKey YHTCXUSSQJMLQD-PSTDWBAXSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9526 SMILE CC(CCOP([O-])(=O)OC1OC[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C30H52O8P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9526 InChI InChI=1S/C30H53O8P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-37-39(34,35)38-30-29(33)28(32)27(31)21-36-30/h11,13,15,17,26-33H,7-10,12,14,16,18-21H2,1-6H3,(H,34,35)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28+,29-,30?/m1/s1 C30H52O8P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9526 InChIKey QNWDPUAQSUCTOR-ZZUDPSPVSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9527 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C31H54O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9527 InChI InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30+,31+/m1/s1 C31H54O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9527 InChIKey AGLXCEGQRIYVRV-DCNFWXCGSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9528 SMILE CC(CCOP([O-])(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C31H54O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9528 InChI InChI=1S/C31H55O9P/c1-22(2)11-7-12-23(3)13-8-14-24(4)15-9-16-25(5)17-10-18-26(6)19-20-38-41(36,37)40-31-30(35)29(34)28(33)27(21-32)39-31/h11,13,15,17,26-35H,7-10,12,14,16,18-21H2,1-6H3,(H,36,37)/p-1/b23-13+,24-15+,25-17-/t26?,27-,28-,29+,30-,31+/m1/s1 C31H54O9P -1 Marvin 26.1 7 2026-09-22 +POLYMER_9528 InChIKey AGLXCEGQRIYVRV-DVDHLLHCSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9529 SMILE CC(CCOP([O-])(=O)OP([O-])([O-])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C25H43O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9529 InChI InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17- C25H43O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9529 InChIKey MXGLYEVGJRXBTP-QOLULZROSA-K Marvin 26.1 7 2026-09-22 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2026-09-22 +POLYMER_9548 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +POLYMER_9548 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9549 SMILE O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 +POLYMER_9549 InChI InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 +POLYMER_9549 InChIKey SRBFZHDQGSBBOR-KKQCNMDGSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9550 SMILE CC(C)=CCc1cccc(O)c1O C11H14O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9550 InChI InChI=1S/C11H14O2/c1-8(2)6-7-9-4-3-5-10(12)11(9)13/h3-6,12-13H,7H2,1-2H3 C11H14O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9550 InChIKey CWNAMDTZXWFAQN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9551 SMILE COc1cccc(CC=C(C)C)c1O C12H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9551 InChI InChI=1S/C12H16O2/c1-9(2)7-8-10-5-4-6-11(14-3)12(10)13/h4-7,13H,8H2,1-3H3 C12H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9551 InChIKey AQQFSJRYEOQNKZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9554 SMILE OCC(O)C=O C3H6O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9554 InChI InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 C3H6O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9554 InChIKey MNQZXJOMYWMBOU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9555 SMILE OCC(O)CO C3H8O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9555 InChI InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2 C3H8O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9555 InChIKey PEDCQBHIVMGVHV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9556 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H19NO14S -2 Marvin 26.1 7 2026-09-22 +POLYMER_9556 InChI InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/p-2/t2-,3-,4-,5+,6+,7-,8-,9+,11+,12-/m1/s1 C12H19NO14S -2 Marvin 26.1 7 2026-09-22 +POLYMER_9556 InChIKey KNKWELGWBDSUOG-OYQIKJLFSA-L Marvin 26.1 7 2026-09-22 +POLYMER_9557 SMILE OC[C@H]1O[C@H](O)[C@H](NS([O-])(=O)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C12H19NO14S -2 Marvin 26.1 7 2026-09-22 +POLYMER_9557 InChI InChI=1S/C12H21NO14S/c14-1-2-8(4(15)3(11(21)25-2)13-28(22,23)24)26-12-7(18)5(16)6(17)9(27-12)10(19)20/h2-9,11-18,21H,1H2,(H,19,20)(H,22,23,24)/p-2/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1 C12H19NO14S -2 Marvin 26.1 7 2026-09-22 +POLYMER_9557 InChIKey KNKWELGWBDSUOG-PNRHKHKDSA-L Marvin 26.1 7 2026-09-22 +POLYMER_9558 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H192NO57P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9558 InChI InChI=1S/C117H195NO57P2/c1-56(2)24-14-25-57(3)26-15-27-58(4)28-16-29-59(5)30-17-31-60(6)32-18-33-61(7)34-19-35-62(8)36-20-37-63(9)38-21-39-64(10)40-22-41-65(11)42-23-43-66(12)44-45-154-176(150,151)175-177(152,153)174-108-78(118-67(13)129)99(84(135)73(51-124)155-108)165-110-95(146)100(85(136)74(52-125)157-110)166-111-97(148)102(87(138)76(54-127)158-111)169-115-107(93(144)83(134)70(48-121)162-115)173-117-105(91(142)81(132)72(50-123)164-117)171-113-96(147)101(86(137)75(53-126)160-113)167-112-98(149)103(88(139)77(55-128)159-112)168-114-106(92(143)82(133)69(47-120)161-114)172-116-104(90(141)80(131)71(49-122)163-116)170-109-94(145)89(140)79(130)68(46-119)156-109/h24,26,28,30,32,34,36,38,40,42,44,68-117,119-128,130-149H,14-23,25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,118,129)(H,150,151)(H,152,153)/p-3/b57-26+,58-28+,59-30-,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1 C117H192NO57P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9558 InChIKey FNFMEIMQEWXCJM-UMFFJOTFSA-K Marvin 26.1 7 2026-09-22 +POLYMER_9559 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP([O-])(=O)OP([O-])(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@H]1N=C(C)[O-] C117H191NO60P3 -5 Marvin 26.1 7 2026-09-22 +POLYMER_9559 InChI InChI=1S/C117H196NO60P3/c1-56(2)24-14-25-57(3)26-15-27-58(4)28-16-29-59(5)30-17-31-60(6)32-18-33-61(7)34-19-35-62(8)36-20-37-63(9)38-21-39-64(10)40-22-41-65(11)42-23-43-66(12)44-45-156-180(152,153)178-181(154,155)177-108-78(118-67(13)129)98(83(134)72(50-123)157-108)167-109-93(144)99(84(135)73(51-124)158-109)168-110-95(146)101(86(137)75(53-126)159-110)170-114-106(91(142)81(132)68(46-119)163-114)174-116-104(89(140)79(130)70(48-121)165-116)172-112-94(145)100(85(136)74(52-125)161-112)169-111-96(147)102(87(138)76(54-127)160-111)171-115-107(92(143)82(133)69(47-120)164-115)175-117-105(90(141)80(131)71(49-122)166-117)173-113-97(148)103(176-179(149,150)151)88(139)77(55-128)162-113/h24,26,28,30,32,34,36,38,40,42,44,68-117,119-128,130-148H,14-23,25,27,29,31,33,35,37,39,41,43,45-55H2,1-13H3,(H,118,129)(H,152,153)(H,154,155)(H2,149,150,151)/p-5/b57-26+,58-28+,59-30-,60-32-,61-34-,62-36-,63-38-,64-40-,65-42-,66-44-/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1 C117H191NO60P3 -5 Marvin 26.1 7 2026-09-22 +POLYMER_9559 InChIKey YDGHPCXLHFPDCK-MDKSVYSISA-I Marvin 26.1 7 2026-09-22 +POLYMER_9560 SMILE COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]4O[C@H]4[C@H](O)[C@@H](CO)O[C@H](O[C@H]5[C@H](O)[C@@H](CO)O[C@H](O[C@H]6[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]6N=C(C)[O-])[C@H]5O)[C@H]4O)[C@H]3O)[C@H]2O)[C@H]1O C118H194NO60P3 -4 Marvin 26.1 7 2026-09-22 +POLYMER_9560 InChI InChI=1S/C118H198NO60P3/c1-57(2)25-15-26-58(3)27-16-28-59(4)29-17-30-60(5)31-18-32-61(6)33-19-34-62(7)35-20-36-63(8)37-21-38-64(9)39-22-40-65(10)41-23-42-66(11)43-24-44-67(12)45-46-157-181(152,153)179-182(154,155)178-109-79(119-68(13)130)99(84(135)73(51-124)158-109)168-110-94(145)100(85(136)74(52-125)159-110)169-111-96(147)102(87(138)76(54-127)160-111)171-115-107(92(143)82(133)69(47-120)164-115)175-117-105(90(141)80(131)71(49-122)166-117)173-113-95(146)101(86(137)75(53-126)162-113)170-112-97(148)103(88(139)77(55-128)161-112)172-116-108(93(144)83(134)70(48-121)165-116)176-118-106(91(142)81(132)72(50-123)167-118)174-114-98(149)104(177-180(150,151)156-14)89(140)78(56-129)163-114/h25,27,29,31,33,35,37,39,41,43,45,69-118,120-129,131-149H,15-24,26,28,30,32,34,36,38,40,42,44,46-56H2,1-14H3,(H,119,130)(H,150,151)(H,152,153)(H,154,155)/p-4/b58-27+,59-29+,60-31-,61-33-,62-35-,63-37-,64-39-,65-41-,66-43-,67-45-/t69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m1/s1 C118H194NO60P3 -4 Marvin 26.1 7 2026-09-22 +POLYMER_9560 InChIKey FFOYMTZHPZCAFR-GGWOGHCCSA-J Marvin 26.1 7 2026-09-22 +POLYMER_9561 SMILE CC(C)=CCc1cc(O)c(C)c(C)c1O C13H18O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9561 InChI InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3 C13H18O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9561 InChIKey WKFUDLTXRQQGHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9562 SMILE CC(C)=CCC1=CC(=O)C(C)=C(C)C1=O C13H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9562 InChI InChI=1S/C13H16O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7H,6H2,1-4H3 C13H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9562 InChIKey VBFJJMPOYIKNHB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9563 SMILE CC(C)=CCc1cc(O)c2ccccc2c1O C15H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9563 InChI InChI=1S/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9,16-17H,8H2,1-2H3 C15H16O2 0 Marvin 26.1 7 2026-09-22 +POLYMER_9563 InChIKey RCAWOWBPYYYZPZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9564 SMILE CC(C)=CCOP([O-])(=O)OP([O-])([O-])=O C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9564 InChI InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)/p-3 C5H9O7P2 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9564 InChIKey CBIDRCWHNCKSTO-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 +POLYMER_9565 SMILE COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O C14H18O4 0 Marvin 26.1 7 2026-09-22 +POLYMER_9565 InChI InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 C14H18O4 0 Marvin 26.1 7 2026-09-22 +POLYMER_9565 InChIKey SOECUQMRSRVZQQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9566 SMILE COc1c(O)c(C)c(CC=C(C)C)c(O)c1OC C14H20O4 0 Marvin 26.1 7 2026-09-22 +POLYMER_9566 InChI InChI=1S/C14H20O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6,15-16H,7H2,1-5H3 C14H20O4 0 Marvin 26.1 7 2026-09-22 +POLYMER_9566 InChIKey TVLSKGDBUQMDPR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9584 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9584 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9584 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9586 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9586 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9586 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9587 SMILE OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9587 InChI InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 C6H12O6 0 Marvin 26.1 7 2026-09-22 +POLYMER_9587 InChIKey WQZGKKKJIJFFOK-DVKNGEFBSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9593 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9593 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9593 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9595 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9595 InChI InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/p-1/t4-,5-,6-,7-,8-/m1/s1 C8H14NO6 -1 Marvin 26.1 7 2026-09-22 +POLYMER_9595 InChIKey OVRNDRQMDRJTHS-FMDGEEDCSA-M Marvin 26.1 7 2026-09-22 +POLYMER_9597 SMILE [NH3+][C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H14NO5 1 Marvin 26.1 7 2026-09-22 +POLYMER_9597 InChI InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/p+1/t2-,3-,4-,5-,6-/m1/s1 C6H14NO5 1 Marvin 26.1 7 2026-09-22 +POLYMER_9597 InChIKey MSWZFWKMSRAUBD-QZABAPFNSA-O Marvin 26.1 7 2026-09-22 +POLYMER_9602 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +POLYMER_9602 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +POLYMER_9602 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-22 +POLYMER_9603 SMILE C[C@@H](O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)[O-])[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=N[C@H](CCC([O-])=N[C@@H](CCCC[NH3+])C([O-])=N[C@H](C)C([O-])=N[C@H](C)C([O-])=O)C([O-])=O C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +POLYMER_9603 InChI InChI=1S/C94H156N8O26P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(100-75(18)106)86(85(79(58-104)125-94)126-93-81(99-74(17)105)84(109)83(108)78(57-103)124-93)123-73(16)89(112)96-71(14)88(111)102-77(92(116)117)52-53-80(107)101-76(51-19-20-55-95)90(113)97-70(13)87(110)98-72(15)91(114)115/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,103-104,108-109H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H,96,112)(H,97,113)(H,98,110)(H,99,105)(H,100,106)(H,101,107)(H,102,111)(H,114,115)(H,116,117)(H,118,119)(H,120,121)/p-10/b60-33+,61-35+,62-37-,63-39-,64-41-,65-43-,66-45-,67-47-,68-49-,69-54-/t70-,71+,72-,73-,76+,77-,78-,79-,81-,82-,83-,84-,85-,86-,93+,94-/m1/s1 C94H146N8O26P2 -10 Marvin 26.1 7 2026-09-22 +POLYMER_9603 InChIKey ULXTYUPMJXVUHQ-OVTFQNCVSA-D Marvin 26.1 7 2026-09-22 +POLYMER_9612 SMILE CC(CCOC([*])=O)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C C26H43O2R 0 Marvin 26.1 7 2026-09-22 +POLYMER_9766 SMILE [NH3+]CCC[NH3+] C3H12N2 2 Marvin 26.1 7 2026-09-22 +POLYMER_9766 InChI InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2/p+2 C3H12N2 2 Marvin 26.1 7 2026-09-22 +POLYMER_9766 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 +POLYMER_9767 SMILE CC(O)=NCCC[NH3+] C5H13N2O 1 Marvin 26.1 7 2026-09-22 +POLYMER_9767 InChI InChI=1S/C5H12N2O/c1-5(8)7-4-2-3-6/h2-4,6H2,1H3,(H,7,8)/p+1 C5H13N2O 1 Marvin 26.1 7 2026-09-22 +POLYMER_9767 InChIKey YFZBPSXRYCOKCW-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 +POLYMER_9820 SMILE [NH3+]CCCCCC(O)=NCCCCCC([O-])=O C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9820 InChI InChI=1S/C12H24N2O3/c13-9-5-1-3-7-11(15)14-10-6-2-4-8-12(16)17/h1-10,13H2,(H,14,15)(H,16,17) C12H24N2O3 0 Marvin 26.1 7 2026-09-22 +POLYMER_9820 InChIKey IWENLYKHSZCPRD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 +POLYMER_9827 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_9827 InChI InChI=1S/C14H23NO12/c1-3(17)15-5-10(6(18)4(2-16)25-13(5)24)26-14-9(21)7(19)8(20)11(27-14)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/p-2/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H21NO12 -2 Marvin 26.1 7 2026-09-22 +POLYMER_9827 InChIKey LJORHONFMDUUHP-YHCGEDBISA-L Marvin 26.1 7 2026-09-22 +POLYMER_9828 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9828 InChI InChI=1S/C14H23NO15S/c1-3(16)15-5-10(6(17)4(28-13(5)23)2-27-31(24,25)26)29-14-9(20)7(18)8(19)11(30-14)12(21)22/h4-11,13-14,17-20,23H,2H2,1H3,(H,15,16)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8+,9-,10-,11+,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9828 InChIKey HMCUNCSRFXXUOR-YHCGEDBISA-K Marvin 26.1 7 2026-09-22 +POLYMER_9829 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9829 InChI InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9829 InChIKey AVJBPWGFOQAPRH-MMPMEFKSSA-K Marvin 26.1 7 2026-09-22 +POLYMER_9830 SMILE [NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]2[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]2COS([O-])(=O)=O)O[C@H]1C([O-])=O C18H29N2O24S3 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9830 InChI InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/p-3/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H29N2O24S3 -3 Marvin 26.1 7 2026-09-22 +POLYMER_9830 InChIKey JAXHHZAWQAGVNS-BCMGMHEASA-K Marvin 26.1 7 2026-09-22 +POLYMER_9831 SMILE N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS([O-])(=O)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NS([O-])(=O)=O)[C@@H](O)O[C@@H]3COS([O-])(=O)=O)O[C@H]2C([O-])=O)O[C@H](CO)[C@@H](O)[C@@H]1OS([O-])(=O)=O C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-22 +POLYMER_9831 InChI InChI=1S/C18H32N2O27S4/c19-5-11(46-50(34,35)36)7(22)3(1-21)42-17(5)44-12-9(24)13(47-51(37,38)39)18(45-14(12)15(25)26)43-10-4(2-40-49(31,32)33)41-16(27)6(8(10)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-5/t3-,4-,5-,6-,7-,8-,9+,10-,11-,12+,13-,14-,16+,17-,18-/m1/s1 C18H27N2O27S4 -5 Marvin 26.1 7 2026-09-22 +POLYMER_9831 InChIKey VSXIOTKSXGXRCF-IMFNMLJDSA-I Marvin 26.1 7 2026-09-22 +POLYMER_9859 SMILE OP([O-])([O-])=O HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9859 InChI InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-2 HO4P -2 Marvin 26.1 7 2026-09-22 +POLYMER_9859 InChIKey NBIIXXVUZAFLBC-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 +POLYMER_9965 SMILE CC([O-])=N[C@H]1[C@H](O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1O[C@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9965 InChI InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/p-3/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1 C14H20NO15S -3 Marvin 26.1 7 2026-09-22 +POLYMER_9965 InChIKey AVJBPWGFOQAPRH-FWMKGIEWSA-K Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md index 3f9540b3..27a7ca76 100644 --- a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md +++ b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md @@ -1,6 +1,6 @@ # Marvin 26.1 protonation regeneration -Generated 2026-09-18 by `Scripts/Structures/Run_Marvin_Protonations.py`. +Generated 2026-09-22 by `Scripts/Structures/Run_Marvin_Protonations.py`. Regenerates the per-source pH 7 protonation bundles against the current `/inchi.tsv` and `/smiles.tsv`, replacing the retired @@ -41,11 +41,11 @@ toward deprotonation: | Δ net charge (26.1 − 23.4) | compounds | share | |---|---:|---:| -| −2 or lower | 2,173 | 4.10% | +| −2 or lower | 2,260 | 4.26% | | −1 | 6,234 | 11.76% | -| **0** | **42,252** | **79.69%** | -| +1 | 1,887 | 3.56% | -| +2 or higher | 381 | 0.72% | +| **0** | **42,251** | **79.69%** | +| +1 | 1,888 | 3.56% | +| +2 or higher | 388 | 0.73% | That 20.3% is an **upper bound on the tautomer effect, not a measurement of it**. It also contains the genuine 23.4 → 26.1 engine change, which the pKa @@ -92,9 +92,9 @@ changed nothing, so the output should equal the input: | source | no-op compounds | 26.1 reproduces the source | 23.4 on the same set | |---|---:|---:|---:| -| ChEBI | 7,128 | 7,055 (99.0%) | 8,618/8,918 (96.6%) | -| KEGG | 8,346 | 8,263 (99.0%) | 8,833/9,031 (97.8%) | -| MetaCyc | 13,738 | 13,551 (98.6%) | 16,748/17,448 (96.0%) | +| ChEBI | 7,135 | 7,058 (98.9%) | 8,618/8,918 (96.6%) | +| KEGG | 8,351 | 8,263 (98.9%) | 8,833/9,031 (97.8%) | +| MetaCyc | 13,743 | 13,554 (98.6%) | 16,748/17,448 (96.0%) | | Rhea | 135 | 133 (98.5%) | 194/197 (98.5%) | An unbridged run scores 55–61% here and would have shipped a stereochemistry @@ -136,19 +136,76 @@ molecule. |---|---:|---:|---:|---:| | ChEBI | 11,544 | 9,026 (78.2%) | 6,795/9,472 (71.7%) | 6,795/9,472 (71.7%) | | KEGG | 16,275 | 13,636 (83.8%) | 12,195/15,318 (79.6%) | 12,195/15,318 (79.6%) | -| MetaCyc | 25,070 | 19,435 (77.5%) | 13,534/19,297 (70.1%) | 13,534/19,297 (70.1%) | +| MetaCyc | 25,070 | 19,434 (77.5%) | 13,534/19,297 (70.1%) | 13,534/19,297 (70.1%) | | Rhea | 237 | 155 (65.4%) | 127/207 (61.4%) | 127/207 (61.4%) | -| **total** | **53,126** | **42,252 (79.5%)** | **32,651/44,294 (73.7%)** | **32,651/44,294 (73.7%)** | +| **total** | **53,126** | **42,251 (79.5%)** | **32,651/44,294 (73.7%)** | **32,651/44,294 (73.7%)** | -Net charge is the honest headline rather than the formula string: 23.4's -formula and charge columns were re-derived by `Print_Structure_Formula_Charge.py` -with RDKit/OpenBabel while these are Marvin's, so the two can spell the same -molecule differently — R-group counts on the polymers especially — without -disagreeing about chemistry. +Net charge is the honest headline rather than the formula string, because a +formula moves whenever the hydrogen count does and so mixes the protonation +change with everything else. Both columns are now derived the same way in both +bundles — see The formula column below. InChI and InChIKey agreement track each other exactly, which is the internal consistency check passing: the key always hashes the string beside it. +## The formula column, and the R groups it nearly lost + +The first cut of this bundle wrote Marvin's own `getFormula()` into the formula +column and deferred `Print_Structure_Formula_Charge.py` to a follow-up step. +That was wrong and it shipped. **Marvin omits wildcard atoms from a formula; +this repository renders them as R**, in one line of that script: + +```python +formula = re.sub(r'\*', 'R', formula) +``` + +The result was that SMILE rows whose formula contains R fell from 23.4's 8,712 +to **8**. `Stearoyl-ACPs` went from `C32H60N3O9PR2S` to `C32H60N3O9PS`, and +downstream `Update_Compound_Structures_Formulas_Charge.py` propagated that into +6,052 compound records — turning `cpd00049` "carboxylic acid" from `CHO2R` into +`CHO2`, which is a generic compound quietly ceasing to be generic. + +**The structures were never affected.** 8,727 SMILE structures carry a `*` in +both bundles, identically. Only the column was wrong — which is exactly why it +survived every check in the original validation suite: coverage, compound sets, +InChI agreement, InChIKey consistency and stereochemical fidelity all inspect +*structures*, and the structures were always right. A column-only defect was +invisible to all of it. The table below is the check that was missing. + +| source | SMILE rows with R (26.1) | 23.4 | identical formula | identical charge | +|---|---:|---:|---:|---:| +| ChEBI | 2,071 | 2,071 | 16,129/21,016 (76.7%) | 16,138/21,016 (76.8%) | +| KEGG | 964 | 964 | 26,345/31,593 (83.4%) | 26,371/31,593 (83.5%) | +| MetaCyc | 5,670 | 5,647 | 33,723/44,367 (76.0%) | 33,788/44,367 (76.2%) | +| Rhea | 30 | 30 | 282/444 (63.5%) | 282/444 (63.5%) | +| **total** | **8,735** | **8,712** | **76,479/97,420 (78.5%)** | **76,579/97,420 (78.6%)** | + +Formula and charge now come from `parse_structure` — this repository's own +function, imported rather than reimplemented, computed per row from that row's +structure string. The ~21% that differ from 23.4 are the protonation-state +changes described above; a formula moves whenever the hydrogen count does. + +The 26.1 total exceeds 23.4's because the convention is now enforced as an +invariant — **a SMILE structure carrying `*` gets an R in its formula** — which +23.4 violates 23 times and this bundle violates 0 times. Two parsers had to be +reconciled to get there: RDKit renders a dummy atom as `*`, so the substitution +above catches it, but OpenBabel and Marvin both omit dummy atoms entirely, so on +those paths there is nothing for it to rewrite. Structures like `ISOCITHASE-P`'s +`*OP(=O)(=O)=O` have deliberately invalid valences that only OpenBabel will +read, and were losing their R that way. + +Counting wildcards to enforce this has its own trap, recorded in the script: a +molblock `R` atom — which is how RDKit writes *every* dummy atom, and therefore +how every structure arrives through the import bridge — reads back from Marvin +as symbol `R#`, not `R`. A wildcard set without `R#` counts zero on a molecule +that plainly has them. + +Note when checking this yourself that an InChI string may contain a literal `*` +that is **not** a wildcard: InChI uses `n*` for repeated components, so +`InChI=1S/Mn.2H2O/h;2*1H2` is manganese with two waters. A naive grep reports +255 false positives here and 217 in 23.4. The invariant is meaningful on SMILE +rows only. + ## One engine, and why not the CLI Every compound goes through the Java plugin, including the ones `cxcalc majorms` @@ -224,9 +281,11 @@ there is nothing left to permute. - Compound records are unchanged. `Update_Compound_Structures_Formulas_Charge.py` is the step that rewrites them. -- `Print_Structure_Formula_Charge.py` has not been re-run. It re-derives the - formula and charge columns of this file in place with RDKit/OpenBabel; the - values committed here are Marvin's own and agree with 23.4's on spot checks. +- `Print_Structure_Formula_Charge.py` has not been re-run over these files as a + whole — but it no longer needs to be for the formula and charge columns, which + are computed with its own `parse_structure` as the bundle is written. Running + it should be a no-op on those two columns; it was treating it as a deferred + follow-up that produced the R-group regression above. Pyruvate (`C00022`) is representative: identical InChI (`InChI=1S/C3H4O3/...../p-1`), identical InChIKey (`LCTONWCANYUPML-UHFFFAOYSA-M`), identical formula and charge (`C3H3O3`, −1). diff --git a/Scripts/Structures/Run_Marvin_Protonations.py b/Scripts/Structures/Run_Marvin_Protonations.py index 5feb002f..34886efb 100644 --- a/Scripts/Structures/Run_Marvin_Protonations.py +++ b/Scripts/Structures/Run_Marvin_Protonations.py @@ -32,7 +32,7 @@ measurable and is not small. Across the 53,021 compounds both bundles cover, the net charge at pH 7 is unchanged for 79.7% and different for 20.3%, skewed toward deprotonation: 11.8% of compounds sit one charge unit lower under 26.1 -and 4.1% two or more lower, against 3.6% one higher and 0.7% two or more. +and 4.3% two or more lower, against 3.6% one higher and 0.7% two or more. That 20.3% is an UPPER BOUND on the tautomer effect, not a measurement of it. It also contains the genuine 23.4 -> 26.1 engine improvement, which is already @@ -135,11 +135,33 @@ broken by aromatize(), and InChIs like azide's that rebuild as radicals -- is recovered by the ladder rather than dropped. See protonate_best(). -FORMULA AND CHARGE are Marvin's own, read off the protonated molecule. Note -that Print_Structure_Formula_Charge.py re-derives both columns with -RDKit/OpenBabel and rewrites this file in place; that is the repository's -convention and this script does not try to pre-empt it. The two agree on the -spot checks in the report. +FORMULA AND CHARGE come from Print_Structure_Formula_Charge.parse_structure -- +this repository's own function, imported rather than reimplemented, computed per +ROW from that row's structure string. + +Do NOT substitute Marvin's getFormula() here. Marvin omits wildcard atoms from +a formula; this repository renders them as R, in one line of that function: + + formula = re.sub(r'\\*', 'R', formula) + +The first cut of this script wrote Marvin's formula and deferred the refresh to +Print_Structure_Formula_Charge.py as a follow-up step. That was wrong, and it +shipped: 8,703 rows lost their R groups, taking the count of SMILE rows whose +formula contains R from 23.4's 8,712 down to 8. Stearoyl-ACPs went from +C32H60N3O9PR2S to C32H60N3O9PS -- and downstream, `Update_Compound_Structures_ +Formulas_Charge.py` propagated that into 6,052 compound records, turning +cpd00049 "carboxylic acid" from CHO2R into CHO2. A generic compound stopped +being generic. + +The STRUCTURES were never affected -- 8,727 SMILE structures carry a `*` in +both bundles, identically -- which is exactly why this was invisible in every +coverage count and every InChI comparison. Only the formula column was wrong, +and the cascade consumes that column directly, so the bundle has to be correct +as written rather than correct after a second script runs. + +Marvin's getFormula() survives as the fallback for the handful of rows +parse_structure cannot read, counted as `formula_from_marvin` in the per-source +stats so it can never again be a silent substitution. REQUIRES. `pip install jpype1` and rdkit (already a dependency of Print_Structure_Formula_Charge.py), plus the Marvin jars -- found next to the @@ -180,9 +202,29 @@ import re import shutil import subprocess +import sys from csv import DictReader from datetime import date +sys.path.insert(0, os.path.dirname(os.path.abspath(__file__))) +sys.path.insert(0, os.path.join( + os.path.dirname(os.path.abspath(__file__)), "..", "..", "Libs", "Python")) +# The formula/charge columns of this file belong to Print_Structure_Formula_Charge, +# so they are computed with ITS function rather than a second implementation -- +# see FORMULA AND CHARGE. +from Print_Structure_Formula_Charge import parse_structure # noqa: E402 +from BiochemPy import Compounds # noqa: E402 + +# What Marvin calls a wildcard atom, across the notations it accepts. `R#` is +# the one that matters and the one easiest to miss: a molblock R atom -- which +# is how RDKit writes every dummy atom, and therefore how EVERY structure +# arrives here through the import bridge -- reads back as symbol "R#", not "R". +# A set without it counts zero wildcards on a molecule that plainly has them. +WILDCARD_SYMBOLS = {"*", "A", "R", "R#"} + +# An R group in a formula, not the R of Ru/Rb/Rh/Re/Rn. +HAS_R_GROUP = re.compile(r"R(?![a-z])") + TOOL = "Marvin" STRUCT_ROOT = os.path.join( @@ -392,7 +434,8 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): # Failure taxonomy, kept separate so "no result" is never reported as though # it were all failure -- the pKa run had to walk that conflation back once. stats = {"in": len(compounds), "ok": 0, "unparseable": 0, - "plugin_error": 0, "empty": 0, "nonstandard_inchi": 0} + "plugin_error": 0, "empty": 0, "nonstandard_inchi": 0, + "formula_from_marvin": 0, "wildcard_r_added": 0} for ext_id, smiles in compounds: # InChI first, the compound's own SMILES as the fallback rung. @@ -413,11 +456,46 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): stats["empty"] += 1 continue - formula = str(mol.getFormula()) - charge = str(mol.getTotalCharge()) + def columns(struct_type, structure): + """(formula, charge) for one row, the way this repository derives them. + + Per ROW, not per compound, because refresh_file() recomputes each + row from its own structure string and the two representations can + disagree. Marvin's own getFormula() is the fallback only. + """ + try: + f, c, _ = parse_structure(struct_type, structure) + except Exception: + f = c = None + if f is None: + # Neither RDKit nor OpenBabel could read it -- typically a + # deliberately invalid valence like ISOCITHASE-P's + # `*OP(=O)(=O)=O`. Marvin's formula is the only one available. + stats["formula_from_marvin"] += 1 + f, c = str(mol.getFormula()), str(mol.getTotalCharge()) + + # INVARIANT: a structure carrying `*` gets an R in its formula. + # parse_structure implements that as re.sub(r'\\*', 'R', formula), + # which only works when RDKit produced the formula -- RDKit renders + # a dummy atom as `*`, OpenBabel and Marvin both omit it entirely. + # So on the OpenBabel path the substitution finds nothing to rewrite + # and the row ships a formula contradicting its own structure + # column. Enforcing the invariant here completes the convention; it + # does not re-derive the formula, and it is asserted over the whole + # bundle afterwards so it cannot regress silently again. + if not HAS_R_GROUP.search(f): + wildcards = sum( + 1 for i in range(mol.getAtomCount()) + if str(mol.getAtom(i).getSymbol()) in WILDCARD_SYMBOLS) + if wildcards: + stats["wildcard_r_added"] += 1 + f = Compounds.mergeFormula( + f + ("R" if wildcards == 1 else f"R{wildcards}"))[0] + return f, c stats["ok"] += 1 - out_rows.append((ext_id, "SMILE", smile_out, formula, charge, + smile_formula, smile_charge = columns("SMILE", smile_out) + out_rows.append((ext_id, "SMILE", smile_out, smile_formula, smile_charge, TOOL, version, ph_out, generated_on)) # InChI and InChIKey only where the source carries an InChI: InChI @@ -430,7 +508,9 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): # comparable with the rest of the column. stats["nonstandard_inchi"] += 1 else: - out_rows.append((ext_id, "InChI", inchi_out, formula, charge, + inchi_formula, inchi_charge = columns("InChI", inchi_out) + out_rows.append((ext_id, "InChI", inchi_out, + inchi_formula, inchi_charge, TOOL, version, ph_out, generated_on)) # Hash the string just written, never a second export -- see # EXPORT for why Marvin's own inchikey disagrees with it. @@ -451,7 +531,9 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): print(f"{source:<8} in={stats['in']:<6} protonated={stats['ok']:<6} " f"unparseable={stats['unparseable']:<4} plugin_error={stats['plugin_error']:<4} " - f"empty={stats['empty']:<4} nonstandard_inchi={stats['nonstandard_inchi']}") + f"empty={stats['empty']:<4} nonstandard_inchi={stats['nonstandard_inchi']:<4} " + f"formula_from_marvin={stats['formula_from_marvin']:<4} " + f"wildcard_r_added={stats['wildcard_r_added']}") print(f"{'':<8} rows={len(out_rows):<7} -> {os.path.relpath(out_path, STRUCT_ROOT)}") return out_path, stats From ee55974d636d480d883aeca9af5466a39924d3a7 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 01:34:43 -0500 Subject: [PATCH 2/6] Correct the R-group counts: Ru/Rb/Rh inflate a naive substring test Self-review of the numbers in the previous commit, not a data change -- the bundles are untouched and were already correct. Counting R groups with `"R" in formula` also matches the elements Ru, Rb, Rh, Re and Rn. That inflated every figure by 8 and, worse, made the regression look milder than it was: the eight rows that appeared to survive with an R group were ruthenium and rubidium compounds, not R groups at all. SMILE rows with an R group was reported actually this bundle 8,735 8,727 marvin 23.4 8,712 8,704 as merged in #295 8 0 So #295 did not leave 8 R groups standing; it left none. Per source the corrected counts are ChEBI 2,071 = 2,071, KEGG 957 = 957, Rhea 30 = 30, and MetaCyc 5,669 against 5,646 -- the +23 delta, and every other conclusion, is unchanged. Re-verified against the committed bundles while correcting this: coverage 141,715 rows and 53,127 compounds, both exactly 23.4's invariant 0 violations in either direction; 23.4 has 23 vs merged #295 9,185 formulas and 84 charges changed, 0 structures, 0 rows added or removed columns one generated_on, tool_version and ph across all four files reproducibility re-running a source rewrites it byte for byte Both the report and the script docstring now state the rule (`R(?![a-z])`) next to the numbers, so the next person to check does not repeat it. Co-Authored-By: Claude Opus 5 (1M context) --- .../_reports/Marvin_26.1_Protonation_Run.md | 17 ++++++++++++----- Scripts/Structures/Run_Marvin_Protonations.py | 11 +++++++++-- 2 files changed, 21 insertions(+), 7 deletions(-) diff --git a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md index 27a7ca76..d4ecb1d2 100644 --- a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md +++ b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md @@ -159,8 +159,8 @@ this repository renders them as R**, in one line of that script: formula = re.sub(r'\*', 'R', formula) ``` -The result was that SMILE rows whose formula contains R fell from 23.4's 8,712 -to **8**. `Stearoyl-ACPs` went from `C32H60N3O9PR2S` to `C32H60N3O9PS`, and +The result was that SMILE rows whose formula contains R fell from 23.4's 8,704 +to **zero**. `Stearoyl-ACPs` went from `C32H60N3O9PR2S` to `C32H60N3O9PS`, and downstream `Update_Compound_Structures_Formulas_Charge.py` propagated that into 6,052 compound records — turning `cpd00049` "carboxylic acid" from `CHO2R` into `CHO2`, which is a generic compound quietly ceasing to be generic. @@ -175,10 +175,17 @@ invisible to all of it. The table below is the check that was missing. | source | SMILE rows with R (26.1) | 23.4 | identical formula | identical charge | |---|---:|---:|---:|---:| | ChEBI | 2,071 | 2,071 | 16,129/21,016 (76.7%) | 16,138/21,016 (76.8%) | -| KEGG | 964 | 964 | 26,345/31,593 (83.4%) | 26,371/31,593 (83.5%) | -| MetaCyc | 5,670 | 5,647 | 33,723/44,367 (76.0%) | 33,788/44,367 (76.2%) | +| KEGG | 957 | 957 | 26,345/31,593 (83.4%) | 26,371/31,593 (83.5%) | +| MetaCyc | 5,669 | 5,646 | 33,723/44,367 (76.0%) | 33,788/44,367 (76.2%) | | Rhea | 30 | 30 | 282/444 (63.5%) | 282/444 (63.5%) | -| **total** | **8,735** | **8,712** | **76,479/97,420 (78.5%)** | **76,579/97,420 (78.6%)** | +| **total** | **8,727** | **8,704** | **76,479/97,420 (78.5%)** | **76,579/97,420 (78.6%)** | + +Count R with `R(?![a-z])`, not a substring test for `"R"`: the elements Ru, Rb, +Rh, Re and Rn match the naive test and inflate every figure in this table by 8. +That is not hypothetical — the first version of this section reported 8,735 and +8,712 for exactly that reason, and it makes the regression look milder than it +was, since the eight survivors it appeared to leave were all ruthenium and +rubidium compounds rather than R groups. Formula and charge now come from `parse_structure` — this repository's own function, imported rather than reimplemented, computed per row from that row's diff --git a/Scripts/Structures/Run_Marvin_Protonations.py b/Scripts/Structures/Run_Marvin_Protonations.py index 34886efb..10fd1c09 100644 --- a/Scripts/Structures/Run_Marvin_Protonations.py +++ b/Scripts/Structures/Run_Marvin_Protonations.py @@ -146,8 +146,9 @@ The first cut of this script wrote Marvin's formula and deferred the refresh to Print_Structure_Formula_Charge.py as a follow-up step. That was wrong, and it -shipped: 8,703 rows lost their R groups, taking the count of SMILE rows whose -formula contains R from 23.4's 8,712 down to 8. Stearoyl-ACPs went from +shipped: every one of the 8,704 rows that should carry an R group lost it, +taking the count of SMILE rows whose formula contains R from 23.4's 8,704 down +to zero. Stearoyl-ACPs went from C32H60N3O9PR2S to C32H60N3O9PS -- and downstream, `Update_Compound_Structures_ Formulas_Charge.py` propagated that into 6,052 compound records, turning cpd00049 "carboxylic acid" from CHO2R into CHO2. A generic compound stopped @@ -163,6 +164,12 @@ parse_structure cannot read, counted as `formula_from_marvin` in the per-source stats so it can never again be a silent substitution. +When checking any of this, count R with HAS_R_GROUP (`R(?![a-z])`) and not a +substring test for "R": Ru, Rb, Rh, Re and Rn all match the naive test and +inflate the count by 8 across these bundles. The first report of this +regression said 8,735 and 8,712 for that reason, which made it look as though +eight rows had survived when in fact none had. + REQUIRES. `pip install jpype1` and rdkit (already a dependency of Print_Structure_Formula_Charge.py), plus the Marvin jars -- found next to the cxcalc binary, or point MARVIN_LIB at /lib. A JRE is sufficient; From 3a34659069cde442699f486b0d029a24590f4df3 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 01:37:28 -0500 Subject: [PATCH 3/6] sources.yaml: say where formula and charge come from The manifest is what a maintainer reads before touching one of these bundles, and it described the tautomer gap and the RDKit import bridge but said nothing about the column that actually broke. Each 26.1 protonation entry now records that formula and charge come from Print_Structure_Formula_Charge.parse_structure, that substituting Marvin's getFormula() is what dropped the R group from 8,704 rows, and the invariant the file satisfies: a SMILE structure carrying `*` carries an R in its formula, 8,727 times, with 0 violations. Co-Authored-By: Claude Opus 5 (1M context) --- Biochemistry/Structures/sources.yaml | 44 ++++++++++++++++++++++++++++ 1 file changed, 44 insertions(+) diff --git a/Biochemistry/Structures/sources.yaml b/Biochemistry/Structures/sources.yaml index 76a2f810..144e414f 100644 --- a/Biochemistry/Structures/sources.yaml +++ b/Biochemistry/Structures/sources.yaml @@ -74,6 +74,17 @@ sources: 99.6% for the molblock), which is why ChargeMol.java read a mol file rather than a string. Row counts match 23.4 exactly in all four sources. + + formula and charge are computed with + Print_Structure_Formula_Charge.parse_structure, imported by the + generator rather than reimplemented, so the columns are correct + as written and re-running that script over this file should be + a no-op on them. Do not substitute Marvin's own getFormula(): + it omits wildcard atoms, and deferring the refresh instead of + importing the function is what dropped the R group from 8,704 + rows in the first cut of this bundle. A SMILE structure + carrying `*` must carry an R in its formula; this file honours + that 8,727 times and violates it 0 times. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -137,6 +148,17 @@ sources: 99.6% for the molblock), which is why ChargeMol.java read a mol file rather than a string. Row counts match 23.4 exactly in all four sources. + + formula and charge are computed with + Print_Structure_Formula_Charge.parse_structure, imported by the + generator rather than reimplemented, so the columns are correct + as written and re-running that script over this file should be + a no-op on them. Do not substitute Marvin's own getFormula(): + it omits wildcard atoms, and deferring the refresh instead of + importing the function is what dropped the R group from 8,704 + rows in the first cut of this bundle. A SMILE structure + carrying `*` must carry an R in its formula; this file honours + that 8,727 times and violates it 0 times. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -186,6 +208,17 @@ sources: 99.6% for the molblock), which is why ChargeMol.java read a mol file rather than a string. Row counts match 23.4 exactly in all four sources. + + formula and charge are computed with + Print_Structure_Formula_Charge.parse_structure, imported by the + generator rather than reimplemented, so the columns are correct + as written and re-running that script over this file should be + a no-op on them. Do not substitute Marvin's own getFormula(): + it omits wildcard atoms, and deferring the refresh instead of + importing the function is what dropped the R group from 8,704 + rows in the first cut of this bundle. A SMILE structure + carrying `*` must carry an R in its formula; this file honours + that 8,727 times and violates it 0 times. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin @@ -250,6 +283,17 @@ sources: 99.6% for the molblock), which is why ChargeMol.java read a mol file rather than a string. Row counts match 23.4 exactly in all four sources. + + formula and charge are computed with + Print_Structure_Formula_Charge.parse_structure, imported by the + generator rather than reimplemented, so the columns are correct + as written and re-running that script over this file should be + a no-op on them. Do not substitute Marvin's own getFormula(): + it omits wildcard atoms, and deferring the refresh instead of + importing the function is what dropped the R group from 8,704 + rows in the first cut of this bundle. A SMILE structure + carrying `*` must carry an R in its formula; this file honours + that 8,727 times and violates it 0 times. pkas: - file: pkas/marvin_23.4.tsv tool: Marvin From 17bbe608689b66cce79dc3255c2691008133cc70 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 14:59:05 -0500 Subject: [PATCH 4/6] Fix: InChI-first shattered 461 metal compounds Review of #296 flagged 74 formula rows regressing on metals. Chasing it found the formula was a symptom. The structures were broken. source Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 intact 23.4 Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 correct #295 [Cl-].[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 INCHI DISCONNECTS METAL-LIGAND BONDS BY DESIGN. Triphenyltin chloride's InChI is `3C6H5.ClH.Sn` -- five components before any tool touches it. INPUT SELECTION took InChI-first unconditionally, inherited from Run_Marvin_pKas.py where it is correct, so Marvin was handed an already-shattered molecule and protonated the pieces. 487 compounds have an InChI more fragmented than their SMILES -- cobalamins, Ni/Fe/Mg porphyrins, molybdenum cofactors, organotins, iron-sulfur clusters. 461 shipped fragmented. THE RULE is now InChI-first UNLESS the InChI is the more fragmented of the two. Comparing fragment counts rather than screening for metals keeps it general. 493 compounds take the SMILES route on that test. Two subtleties, both of which cost a regeneration to find: The InChI is DEMOTED, not reordered. Sharing one ladder lets a writable-but-wrong rung beat a correct one: on KEGG C18384 the SMILES yields the right dative-bonded magnesium propionate, which Marvin's SMILES writer refuses, while the disconnected InChI yields a writable three-fragment answer and wins. The InChI ROW is written from the InChI-derived molecule. Each column carries what its own representation can express, which is what 23.4 did: CPD-18407 ships a connected 8-iron cluster in SMILE and disconnected `InChI=1S/C.8Fe.6HS.3S/...` in InChI. This is also load bearing for stability. Asking Marvin to write an InChI for a CONNECTED metal cluster aborts the JVM with `free(): double free detected in tcache 2` from InChINativeGenerateInChICall -- a native fault no handler can catch, and one the previous regeneration died on. RESULT, measured against 23.4 rather than against the previous run: fragmented vs 23.4 461 -> 16 -> 8 R rows 8,727 vs 8,704, 0 invariant violations rows 141,715, exactly 23.4's ChEBI/KEGG/Rhea 0 compounds more fragmented than 23.4 The remaining 8 are not input selection. Marvin 26.1 breaks metal coordination bonds during protonation itself, from either representation: ferrocene splits into iron and two cyclopentadienyls, C12862 sheds both ammines. Confirmed by protonating the connected SMILES directly. Recorded, not worked around. WHY THIS SHIPPED. #296 claimed "0 structures changed" -- true only against #295, and both were wrong. Comparing a fix to a broken baseline instead of to 23.4 is the check that would have caught it, and is now the first table in the report. Co-Authored-By: Claude Opus 5 (1M context) --- Biochemistry/Structures/._.DS_Store | Bin 0 -> 4096 bytes .../ChEBI/protonations/marvin_26.1_ph7.tsv | 208 +++---- .../KEGG/protonations/marvin_26.1_ph7.tsv | 258 ++++----- .../MetaCyc/protonations/marvin_26.1_ph7.tsv | 508 +++++++++--------- .../_reports/Marvin_26.1_Protonation_Run.md | 73 ++- Scripts/Structures/Run_Marvin_Protonations.py | 96 +++- 6 files changed, 645 insertions(+), 498 deletions(-) create mode 100755 Biochemistry/Structures/._.DS_Store diff --git a/Biochemistry/Structures/._.DS_Store b/Biochemistry/Structures/._.DS_Store new file mode 100755 index 0000000000000000000000000000000000000000..28c42fb20a1f27e695fb64323501fc6476578b13 GIT binary patch literal 4096 zcmZQz6=P>$Vqox1Ojhs@R)|o50+1L3ClDJkFz{^v(m+1nBL)UWIhYCu0iY;W;207T z1d#ygV5q>VXjE`C1V%$(Gz3ONU^E0qLtr!nMnhmU1V%$(Gz3ONU^E1%90H6$^FSC3 z[Ca+2]<-[OH]C(=O)CCC(C)=O C10H15CaO6 1 Marvin 26.1 7 2026-09-22 C18380 InChI InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2 C10H14CaO6 0 Marvin 26.1 7 2026-09-22 C18380 InChIKey APKDPOQXVKRLEP-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 C18381 SMILE [Ca++].[I-].[I-] CaI2 0 Marvin 26.1 7 2026-09-22 @@ -40360,7 +40360,7 @@ C18381 InChIKey UNMYWSMUMWPJLR-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 C18382 SMILE [I-].[I-].NCC[NH3+] C2H9I2N2 -1 Marvin 26.1 7 2026-09-22 C18382 InChI InChI=1S/C2H8N2.2HI/c3-1-2-4;;/h1-4H2;2*1H/p-1 C2H9I2N2 -1 Marvin 26.1 7 2026-09-22 C18382 InChIKey IWNWLPUNKAYUAW-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C18384 SMILE [Mg++].CCC([O-])=O.CCC([O-])=O C6H10MgO4 0 Marvin 26.1 7 2026-09-22 +C18384 SMILE CCC(=O)[O-]->[Mg+2]<-[OH]C(=O)CC C6H11MgO4 1 Marvin 26.1 7 2026-09-22 C18384 InChI InChI=1S/2C3H6O2.Mg/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2 C6H10MgO4 0 Marvin 26.1 7 2026-09-22 C18384 InChIKey CQQJGTPWCKCEOQ-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 C18385 SMILE [Na+].[Na+].[O-][Se]([O-])=O Na2O3Se 0 Marvin 26.1 7 2026-09-22 @@ -40567,7 +40567,7 @@ C18451 InChIKey MLGCXEBRWGEOQX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C18452 SMILE CCS(=O)(=O)Oc1ccc2OCC(C)(C)c2c1 C12H16O4S 0 Marvin 26.1 7 2026-09-22 C18452 InChI InChI=1S/C12H16O4S/c1-4-17(13,14)16-9-5-6-11-10(7-9)12(2,3)8-15-11/h5-7H,4,8H2,1-3H3 C12H16O4S 0 Marvin 26.1 7 2026-09-22 C18452 InChIKey QGQSRQPXXMTJCM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -C18453 SMILE [Na].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H17N4NaO8 -1 Marvin 26.1 7 2026-09-22 +C18453 SMILE [NaH].COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C([O-])=O)n1 C19H18N4NaO8 -1 Marvin 26.1 7 2026-09-22 C18453 InChI InChI=1S/C19H18N4O8.Na.H/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;;/h5-9H,1-4H3,(H,24,25);;/p-1 C19H18N4NaO8 -1 Marvin 26.1 7 2026-09-22 C18453 InChIKey MPOOECNQTZRJKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 C18454 SMILE CN=C(O)c1cc(Cl)cc(C)c1[NH+]=C([O-])c1cc(Br)nn1-c1ncccc1Cl C18H14BrCl2N5O2 0 Marvin 26.1 7 2026-09-22 @@ -41215,7 +41215,7 @@ C18670 InChIKey WBSAOFKNCUTKPN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C18671 SMILE CC(C)(C)c1cc(cc(c1[O-])[N+]([O-])=O)[N+]([O-])=O C10H11N2O5 -1 Marvin 26.1 7 2026-09-22 C18671 InChI InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3/p-1 C10H11N2O5 -1 Marvin 26.1 7 2026-09-22 C18671 InChIKey IIPZYDQGBIWLBU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C18672 SMILE [CH3].[Hg+] CH3Hg 1 Marvin 26.1 7 2026-09-22 +C18672 SMILE C[Hg+] CH3Hg 1 Marvin 26.1 7 2026-09-22 C18672 InChI InChI=1S/CH3.Hg/h1H3;/q;+1 CH3Hg 1 Marvin 26.1 7 2026-09-22 C18672 InChIKey DBUXSCUEGJMZAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C18673 SMILE [Na+].C#N CHNNa 1 Marvin 26.1 7 2026-09-22 @@ -41380,10 +41380,10 @@ C18726 InChIKey MGNFYQILYYYUBS-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 C18727 SMILE CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1 C20H22N2O 0 Marvin 26.1 7 2026-09-22 C18727 InChI InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3 C20H22N2O 0 Marvin 26.1 7 2026-09-22 C18727 InChIKey DMYHGDXADUDKCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -C18728 SMILE [SnH3+].CC([O-])=O.[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C20H21O2Sn 0 Marvin 26.1 7 2026-09-22 +C18728 SMILE CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 C20H18O2Sn 0 Marvin 26.1 7 2026-09-22 C18728 InChI InChI=1S/3C6H5.C2H4O2.Sn.3H/c3*1-2-4-6-5-3-1;1-2(3)4;;;;/h3*1-5H;1H3,(H,3,4);;;;/q;;;;+1;;;/p-1 C20H21O2Sn 0 Marvin 26.1 7 2026-09-22 C18728 InChIKey MIGKYGYAZOKFKI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C18729 SMILE O.[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1 C18H20OSn 1 Marvin 26.1 7 2026-09-22 +C18729 SMILE O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1 C18H16OSn 0 Marvin 26.1 7 2026-09-22 C18729 InChI InChI=1S/3C6H5.H2O.Sn.3H/c3*1-2-4-6-5-3-1;;;;;/h3*1-5H;1H2;;;;/q;;;;+1;;; C18H20OSn 1 Marvin 26.1 7 2026-09-22 C18729 InChIKey NEMWKJDHCBHVMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C18730 SMILE CCCN(CCCl)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O C12H13ClF3N3O4 0 Marvin 26.1 7 2026-09-22 @@ -41642,7 +41642,7 @@ C18814 InChIKey IUKVCQQAOFLVCI-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 C18815 SMILE CC1(C)CC\C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1 C17H20ClN3O 0 Marvin 26.1 7 2026-09-22 C18815 InChI InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9- C17H20ClN3O 0 Marvin 26.1 7 2026-09-22 C18815 InChIKey PPDBOQMNKNNODG-ZROIWOOFSA-N Marvin 26.1 7 2026-09-22 -C18816 SMILE [F-].[F-].[F-].[F-].[F-].[F-].[Na+].[Na+].[Na+].[Al+3] AlF6Na3 0 Marvin 26.1 7 2026-09-22 +C18816 SMILE [Na+].[Na+].[Na+].F[Al-3](F)(F)(F)(F)F AlF6Na3 0 Marvin 26.1 7 2026-09-22 C18816 InChI InChI=1S/Al.6FH.3Na/h;6*1H;;;/q+3;;;;;;;3*+1/p-6 AlF6Na3 0 Marvin 26.1 7 2026-09-22 C18816 InChIKey REHXRBDMVPYGJX-UHFFFAOYSA-H Marvin 26.1 7 2026-09-22 C18817 SMILE CN(C)C([O-])=[NH+]c1ccc(C)c(Cl)c1 C10H13ClN2O 0 Marvin 26.1 7 2026-09-22 @@ -41759,7 +41759,7 @@ C18853 InChIKey RZILCCPWPBTYDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C18854 SMILE [O-]C(=O)C(F)(F)C(F)F C3HF4O2 -1 Marvin 26.1 7 2026-09-22 C18854 InChI InChI=1S/C3H2F4O2/c4-1(5)3(6,7)2(8)9/h1H,(H,8,9)/p-1 C3HF4O2 -1 Marvin 26.1 7 2026-09-22 C18854 InChIKey PXRROZVNOOEPPZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C18855 SMILE [Na].COC(=O)c1ccc(nc1S(=O)(=O)NC([O-])=Nc1nc(OC)cc(OC)n1)C(F)(F)F C15H13F3N5NaO7S -1 Marvin 26.1 7 2026-09-22 +C18855 SMILE [NaH].COC(=O)c1ccc(nc1S(=O)(=O)[N-]C(=O)Nc1nc(OC)cc(OC)n1)C(F)(F)F C15H14F3N5NaO7S -1 Marvin 26.1 7 2026-09-22 C18855 InChI InChI=1S/C15H14F3N5O7S.Na.H/c1-28-9-6-10(29-2)21-13(20-9)22-14(25)23-31(26,27)11-7(12(24)30-3)4-5-8(19-11)15(16,17)18;;/h4-6H,1-3H3,(H2,20,21,22,23,25);;/p-1 C15H14F3N5NaO7S -1 Marvin 26.1 7 2026-09-22 C18855 InChIKey NCHPMVGTNJBUGS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 C18856 SMILE OC1(C([O-])=O)c2ccccc2-c2ccccc12 C14H9O3 -1 Marvin 26.1 7 2026-09-22 @@ -42776,7 +42776,7 @@ C19211 InChIKey ZINRVIQBCHAZMM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C19212 SMILE [O-]C(=O)C(Cl)Br C2HBrClO2 -1 Marvin 26.1 7 2026-09-22 C19212 InChI InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1 C2HBrClO2 -1 Marvin 26.1 7 2026-09-22 C19212 InChIKey GEHJBWKLJVFKPS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C19213 SMILE [Na].[Na].[Na].[Na].COc1ccc(cc1\N=N\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(OC)c1 C34H24N6Na4O16S4 -4 Marvin 26.1 7 2026-09-22 +C19213 SMILE [NaH].[NaH].[NaH].[NaH].COc1ccc(cc1\N=N\c1c(O)c2c(N)cc(cc2cc1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(\N=N\c2c(O)c3c(N)cc(cc3cc2S([O-])(=O)=O)S([O-])(=O)=O)c(OC)c1 C34H28N6Na4O16S4 -4 Marvin 26.1 7 2026-09-22 C19213 InChI InChI=1S/C34H28N6O16S4.4Na.4H/c1-55-25-6-4-15(9-24(25)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42)16-3-5-23(26(10-16)56-2)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41;;;;;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;;;/p-4/b39-37+,40-38+;;;;;;;; C34H28N6Na4O16S4 -4 Marvin 26.1 7 2026-09-22 C19213 InChIKey NRMDVSKTFVMTCA-LDTGRJIASA-J Marvin 26.1 7 2026-09-22 C19214 SMILE COc1ccc(OC)c(c1)\N=N\c1c(O)ccc2ccccc12 C18H16N2O3 0 Marvin 26.1 7 2026-09-22 @@ -43010,10 +43010,10 @@ C19290 InChIKey QQBPIHBUCMDKFG-GEEYTBSJSA-N Marvin 26.1 7 2026-09-22 C19291 SMILE C(Oc1ccccc1)C1CO1 C9H10O2 0 Marvin 26.1 7 2026-09-22 C19291 InChI InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2 C9H10O2 0 Marvin 26.1 7 2026-09-22 C19291 InChIKey FQYUMYWMJTYZTK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -C19293 SMILE [Na].[Na+].Cc1cc(C)c(cc1C)\N=N\c1c(O)c(cc2cc(ccc12)S([O-])(=O)=O)S([O-])(=O)=O C19H16N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 +C19293 SMILE [NaH].[Na+].Cc1cc(C)c(cc1C)\N=N\c1c(O)c(cc2cc(ccc12)S([O-])(=O)=O)S([O-])(=O)=O C19H17N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 C19293 InChI InChI=1S/C19H18N2O7S2.2Na.H/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;;/q;;+1;/p-2/b21-20+;;; C19H17N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 C19293 InChIKey ZACKGRTYZWEINS-BFUOAJNWSA-L Marvin 26.1 7 2026-09-22 -C19294 SMILE [Na].[Na+].Cc1ccc(\N=N\c2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 C18H14N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 +C19294 SMILE [NaH].[Na+].Cc1ccc(\N=N\c2c(O)c(cc3cc(ccc23)S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1 C18H15N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 C19294 InChI InChI=1S/C18H16N2O7S2.2Na.H/c1-10-3-6-15(11(2)7-10)19-20-17-14-5-4-13(28(22,23)24)8-12(14)9-16(18(17)21)29(25,26)27;;;/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27);;;/q;;+1;/p-2/b20-19+;;; C18H15N2Na2O7S2 -1 Marvin 26.1 7 2026-09-22 C19294 InChIKey NZDMTNFFTLVJIV-HVARVCSCSA-L Marvin 26.1 7 2026-09-22 C19295 SMILE [K+].O=[Br-](=O)=O BrKO3 0 Marvin 26.1 7 2026-09-22 @@ -43826,10 +43826,10 @@ C19597 InChIKey PLAZTCDQAHEYBI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C19599 SMILE [Na+].CCN(CC)C([S-])=S C5H10NNaS2 0 Marvin 26.1 7 2026-09-22 C19599 InChI InChI=1S/C5H11NS2.Na/c1-3-6(4-2)5(7)8;/h3-4H2,1-2H3,(H,7,8);/q;+1/p-1 C5H10NNaS2 0 Marvin 26.1 7 2026-09-22 C19599 InChIKey IOEJYZSZYUROLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C19600 SMILE [Ca].Oc1ccccc1C([O-])=O.Oc1ccccc1C([O-])=O C14H10CaO6 -2 Marvin 26.1 7 2026-09-22 +C19600 SMILE [CaH2].Oc1ccccc1C([O-])=O.Oc1ccccc1C([O-])=O C14H12CaO6 -2 Marvin 26.1 7 2026-09-22 C19600 InChI InChI=1S/2C7H6O3.Ca.2H/c2*8-6-4-2-1-3-5(6)7(9)10;;;/h2*1-4,8H,(H,9,10);;;/p-2 C14H12CaO6 -2 Marvin 26.1 7 2026-09-22 C19600 InChIKey VVQSSHVXJVVPMV-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -C19601 SMILE [Ca].CN1c2ncn(C)c2C([O-])=NC1=O.CN1c2ncn(C)c2C([O-])=NC1=O C14H14CaN8O4 -2 Marvin 26.1 7 2026-09-22 +C19601 SMILE [CaH2].CN1c2ncn(C)c2C(=O)NC1=O.CN1c2ncn(C)c2C(=O)NC1=O C14H18CaN8O4 0 Marvin 26.1 7 2026-09-22 C19601 InChI InChI=1S/2C7H8N4O2.Ca.2H/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;;;/h2*3H,1-2H3,(H,9,12,13);;;/p-2 C14H16CaN8O4 -2 Marvin 26.1 7 2026-09-22 C19601 InChIKey UYXPAOWBZOBCRM-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 C19602 SMILE CN(CCCC(=O)c1ccc[n+]([O-])c1)N=O C10H13N3O3 0 Marvin 26.1 7 2026-09-22 @@ -44136,7 +44136,7 @@ C19720 InChIKey WXBLSQNZKMJACT-PIRUYWTCSA-F Marvin 26.1 7 2026-09-22 C19721 SMILE Oc1ccc([nH]1)C([O-])=O C5H4NO3 -1 Marvin 26.1 7 2026-09-22 C19721 InChI InChI=1S/C5H5NO3/c7-4-2-1-3(6-4)5(8)9/h1-2,6-7H,(H,8,9)/p-1 C5H4NO3 -1 Marvin 26.1 7 2026-09-22 C19721 InChIKey QAJSFWNJRLTBCG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -C19724 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +C19724 SMILE C\C1=C2\[NH+]=C(\C=C3/[NH+]=C(\C(\C)=C4\[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)N4[Co+])[C@@](C)(CC(N)=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H56CoN5O13 -3 Marvin 26.1 7 2026-09-22 C19724 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 C19724 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 C19725 SMILE CC([O-])=N[C@H]1[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC([O-])=NC2=O)O[C@@H]([C@@H](O)[C@@H]1N=C(C)[O-])C([O-])=O C19H22N4O18P2 -6 Marvin 26.1 7 2026-09-22 @@ -46547,7 +46547,7 @@ C20677 InChIKey CCIXZFJYFQJTGK-GQOHGMTASA-M Marvin 26.1 7 2026-09-22 C20678 SMILE C[C@@H](CO)CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O C45H74O17 0 Marvin 26.1 7 2026-09-22 C20678 InChI InChI=1S/C45H74O17/c1-19(17-46)9-14-45(55)20(2)30-28(62-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-39(61-41-36(53)34(51)32(49)22(4)57-41)37(54)38(29(18-47)59-42)60-40-35(52)33(50)31(48)21(3)56-40/h7,19-22,24-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 C45H74O17 0 Marvin 26.1 7 2026-09-22 C20678 InChIKey HTURSHLCTQHPMM-ZGXDEBHDSA-N Marvin 26.1 7 2026-09-22 -C20679 SMILE O.O.O.O.[W++] H8O4W 2 Marvin 26.1 7 2026-09-22 +C20679 SMILE [O-][W]([O-])(=O)=O O4W -2 Marvin 26.1 7 2026-09-22 C20679 InChI InChI=1S/4H2O.W/h4*1H2;/q;;;;+2 H8O4W 2 Marvin 26.1 7 2026-09-22 C20679 InChIKey KTSDEDGKPMDZKN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 C20680 SMILE OC[C@H](O)[C@@H](O)CC(=O)C([O-])=O C6H9O6 -1 Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv index f11f5b4b..0bedd3ed 100644 --- a/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv +++ b/Biochemistry/Structures/MetaCyc/protonations/marvin_26.1_ph7.tsv @@ -1094,7 +1094,7 @@ external_id type structure formula charge tool tool_version ph generated_on 2-Hydroxy-Fatty-Acids SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 2-Hydroxy-carboxylates SMILE OC([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 2-Hydroxyflavanones SMILE Oc1cc(O)c2C(=O)C([*])C(O)(Oc2c1)c1c([*])c([*])c([*])c([*])c1[*] C15H6O5R6 0 Marvin 26.1 7 2026-09-22 -2-Hydroxyglutaryl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +2-Hydroxyglutaryl-CoA-Dehydratases SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 2-Hydroxyglutaryl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 2-Hydroxyglutaryl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 2-Hydroxyisoflavones SMILE Oc1c([*])c([*])c([*])c([*])c1C1=C([*])Oc2c([*])c([*])c([*])c([*])c2C1=O C15HO3R9 0 Marvin 26.1 7 2026-09-22 @@ -2261,7 +2261,7 @@ external_id type structure formula charge tool tool_version ph generated_on 37-DIMETHYLOCTA-16-DIEN-3-OL SMILE CC(C)=CCCC(C)(O)C=C C10H18O 0 Marvin 26.1 7 2026-09-22 37-DIMETHYLOCTA-16-DIEN-3-OL InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 C10H18O 0 Marvin 26.1 7 2026-09-22 37-DIMETHYLOCTA-16-DIEN-3-OL InChIKey CDOSHBSSFJOMGT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -3FE-4S SMILE S.S.S.S.[Fe].[Fe].[Fe] H8Fe3S4 0 Marvin 26.1 7 2026-09-22 +3FE-4S SMILE S1[Fe]2S[Fe]3S[Fe]1[S-]23 Fe3S4 -1 Marvin 26.1 7 2026-09-22 3FE-4S InChI InChI=1S/3Fe.4H2S/h;;;4*1H2 H8Fe3S4 0 Marvin 26.1 7 2026-09-22 3FE-4S InChIKey MNFYZZGUEKUSMF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 3Glc-Protopanaxadiol-ginsenosides SMILE CC(C)=CCCC(C)(O[*])[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C C36H61O8R 0 Marvin 26.1 7 2026-09-22 @@ -2628,13 +2628,13 @@ external_id type structure formula charge tool tool_version ph generated_on 4812-TRIMETHYLTRIDECANOYL-COA SMILE CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 4812-TRIMETHYLTRIDECANOYL-COA InChI InChI=1S/C37H66N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h21-26,30-32,36,47-48H,7-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-5/t24?,25?,26-,30-,31-,32+,36-/m1/s1 C37H61N7O17P3S -5 Marvin 26.1 7 2026-09-22 4812-TRIMETHYLTRIDECANOYL-COA InChIKey ZYUOZFCHODHLHG-LEJRVOBCSA-I Marvin 26.1 7 2026-09-22 -4Fe-4S+1 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +4Fe-4S+1 SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 4Fe-4S+1 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 4Fe-4S+1 InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -4Fe-4S+2 SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +4Fe-4S+2 SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 4Fe-4S+2 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 4Fe-4S+2 InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -4Fe-4S+3 SMILE S.S.S.S.[Fe].[Fe+].[Fe+].[Fe+] H8Fe4S4 3 Marvin 26.1 7 2026-09-22 +4Fe-4S+3 SMILE S12[Fe]3S4[Fe+]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 3 Marvin 26.1 7 2026-09-22 4Fe-4S+3 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;3*+1;;;; H8Fe4S4 3 Marvin 26.1 7 2026-09-22 4Fe-4S+3 InChIKey PWRIRGIOBMTIHO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 4H9FLUORENONE SMILE Oc1cccc2C(=O)c3ccccc3-c12 C13H8O2 0 Marvin 26.1 7 2026-09-22 @@ -2993,10 +2993,10 @@ external_id type structure formula charge tool tool_version ph generated_on 574-TRIHYDROXY-3-METHOXYFLAVONE SMILE COc1cc(ccc1O)C1=CC(=O)c2c(O)cc([O-])cc2O1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 574-TRIHYDROXY-3-METHOXYFLAVONE InChI InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3/p-1 C16H11O6 -1 Marvin 26.1 7 2026-09-22 574-TRIHYDROXY-3-METHOXYFLAVONE InChIKey SCZVLDHREVKTSH-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -5OH-benzimidazolyl-Me-cob-MtrA SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-Me-cob-MtrA SMILE NC(=O)CC[C@@H]1C2=[N+]3[Co-3]456([N+]7=C([C@H](C(C)(C)C7=C2)CCC(N)=O)C(C)=C2N4[C@H]([C@@H]([C@]2(CCC(NC[C@@H](C)OP(=O)(O[C@H]2[C@H]([C@@H](n4c7c(cc(O)cc7)[n+]5c4)O[C@@H]2CO)O)[O-])=O)C)CC(N)=O)[C@]2([C@@](CC(N)=O)([C@@H](C(=[N+]62)C(C)=C3[C@]1(CC(N)=O)C)CCC(N)=O)C)C)C C61H87CoN13O15P 0 Marvin 26.1 7 2026-09-22 5OH-benzimidazolyl-Me-cob-MtrA InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 5OH-benzimidazolyl-Me-cob-MtrA InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-22 -5OH-benzimidazolyl-cob-MtrA SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +5OH-benzimidazolyl-cob-MtrA SMILE C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-4]457[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1ccc(O)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O C60H84CoN13O15P -1 Marvin 26.1 7 2026-09-22 5OH-benzimidazolyl-cob-MtrA InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 5OH-benzimidazolyl-cob-MtrA InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-22 5Prime-OH-Terminated-DNAs SMILE OC[C@H]1O[C@@H]([*])C[C@@H]1OP([O-])(=O)O[*] C5H8O6PR2 -1 Marvin 26.1 7 2026-09-22 @@ -3587,19 +3587,19 @@ ADENOSYL-HOMO-CYS InChIKey ZJUKTBDSGOFHSH-WFMPWKQPSA-O Marvin 26.1 7 2026-09-2 ADENOSYL-P4 SMILE Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@H](O)[C@H]1O C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 ADENOSYL-P4 InChI InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-50(35,36)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(32)14(34)20(46-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)/p-3/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 C20H25N10O19P4 -3 Marvin 26.1 7 2026-09-22 ADENOSYL-P4 InChIKey YOAHKNVSNCMZGQ-XPWFQUROSA-K Marvin 26.1 7 2026-09-22 -ADENOSYLCOBALAMIN SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN SMILE O=C(N)CC[C@@H]1C2=[N+]3[Co-3]456([N+]7=C(C=C3C1(C)C)[C@H]([C@@](C)(C7=C(C)C1=[N+]4[C@@]([C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)(C)[C@H]1[C@@H]([C@](CCC(NC[C@H](OP(O[C@H]3[C@H]([C@H](O[C@@H]3CO)n3c4c(cc(c(C)c4)C)[n+]5c3)O)([O-])=O)C)=O)(C(=C2C)N61)C)CC(=O)N)CC(=O)N)CCC(N)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1c2nc[nH+]c(c2nc1)N C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-22 ADENOSYLCOBALAMIN InChI InChI=1S/C62H90N13O14P.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59+,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H101CoN18O17P 1 Marvin 26.1 7 2026-09-22 ADENOSYLCOBALAMIN InChIKey ZIHHMGTYZOSFRC-DOBZORSKSA-M Marvin 26.1 7 2026-09-22 -ADENOSYLCOBALAMIN-5-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBALAMIN-5-P SMILE c12n3c[n+]([Co-3]456(C[C@@H]7[C@H]([C@@H](O)[C@H](n8c9nc[nH+]c(c9nc8)N)O7)O)[N+]7=C8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]7(C)[C@H]7[C@H](CC(=O)N)[C@](CCC(=O)NC[C@H](OP(O[C@@H]9[C@@H](COP([O-])([O-])=O)O[C@H]3[C@@H]9O)(=O)[O-])C)(C)C(=C(C3=[N+]4C(=CC4=[N+]5C(=C8C)[C@@](CC(N)=O)([C@@H]4CCC(N)=O)C)C([C@@H]3CCC(N)=O)(C)C)C)N67)c1cc(C)c(C)c2 C72H100CoN18O20P2 -1 Marvin 26.1 7 2026-09-22 ADENOSYLCOBALAMIN-5-P InChI InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,34-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H17,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 ADENOSYLCOBALAMIN-5-P InChIKey ZKESCEDFYCGFMC-OUCXYWSSSA-J Marvin 26.1 7 2026-09-22 -ADENOSYLCOBINAMIDE SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C58H85CoN16O11 2 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE InChI InChI=1S/C48H73N11O8.C10H12N5O3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O11 0 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE InChIKey KQZHSHCNBBCLJA-QMUWONGRSA-L Marvin 26.1 7 2026-09-22 -ADENOSYLCOBINAMIDE-GDP SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)[n+]1c[n-]c2c1NC(=[NH2+])N=C2O C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-GDP SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c1N=C(N)NC2=O C68H96CoN21O21P2 0 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE-GDP InChI InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H95CoN21O21P2 -1 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE-GDP InChIKey IQTYKHRKNGVJEO-RRMAJTJESA-K Marvin 26.1 7 2026-09-22 -ADENOSYLCOBINAMIDE-P SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])([O-])=O C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 +ADENOSYLCOBINAMIDE-P SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O C58H84CoN16O14P 0 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE-P InChI InChI=1S/C48H74N11O11P.C10H12N5O3.Co/c1-23(70-71(67,68)69)22-55-38(66)16-17-45(6)29(18-35(52)63)43-48(9)47(8,21-37(54)65)28(12-15-34(51)62)40(59-48)25(3)42-46(7,20-36(53)64)26(10-13-32(49)60)30(56-42)19-31-44(4,5)27(11-14-33(50)61)39(57-31)24(2)41(45)58-43;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,23,26-29,43,59H,10-18,20-22H2,1-9H3,(H2,49,60)(H2,50,61)(H2,51,62)(H2,52,63)(H2,53,64)(H2,54,65)(H,55,66)(H2,67,68,69);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;4-,6-,7-,10-;/m11./s1 C58H83CoN16O14P -1 Marvin 26.1 7 2026-09-22 ADENOSYLCOBINAMIDE-P InChIKey BDXYFOAFALQMTP-QMUWONGRSA-K Marvin 26.1 7 2026-09-22 ADENYLOSUCC SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H]([C@@H]1O)n1cnc2c(N[C@@H](CC([O-])=O)C([O-])=O)ncnc12 C14H14N5O11P -4 Marvin 26.1 7 2026-09-22 @@ -3917,7 +3917,7 @@ ANTHOCYANIDIN-3-O-D-GLUCOSIDE SMILE OC[C@H]1OC(Oc2cc3c([O-])cc(O)cc3[o+]c2-c2cc( ANTHRANILATE SMILE Nc1ccccc1C([O-])=O C7H6NO2 -1 Marvin 26.1 7 2026-09-22 ANTHRANILATE InChI InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/p-1 C7H6NO2 -1 Marvin 26.1 7 2026-09-22 ANTHRANILATE InChIKey RWZYAGGXGHYGMB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -ANTIMONITE SMILE O.O.O.[SbH3] H9O3Sb 0 Marvin 26.1 7 2026-09-22 +ANTIMONITE SMILE O[Sb](O)O H3O3Sb 0 Marvin 26.1 7 2026-09-22 ANTIMONITE InChI InChI=1S/3H2O.Sb.3H/h3*1H2;;;; H9O3Sb 0 Marvin 26.1 7 2026-09-22 ANTIMONITE InChIKey YIYNTONVRYXBQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 AON-Lys-Protein SMILE C[C@H]([NH3+])[C@@H](CCCCCC([O-])=O)[NH2+]CCCC[C@H]([NH2+][*])C([*])=O C15H31N3O3R2 2 Marvin 26.1 7 2026-09-22 @@ -3935,7 +3935,7 @@ APO-CITRATE-LYASE SMILE OC[C@H]([NH2+][*])C([*])=O C3H6NO2R2 1 Marvin 26.1 7 202 APS SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OS([O-])(=O)=O)[C@@H](O)[C@H]1O C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 APS InChI InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/p-1/t4-,6-,7-,10-/m1/s1 C10H13N5O10PS -1 Marvin 26.1 7 2026-09-22 APS InChIKey IRLPACMLTUPBCL-KQYNXXCUSA-M Marvin 26.1 7 2026-09-22 -AQUACOBIIIALAMIN SMILE O.[Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 +AQUACOBIIIALAMIN SMILE C12=[N+]3[C@](C)([C@]([C@@H]1CCC(N)=O)(CC(N)=O)C)[C@@H]1N4C5=C(C)C6=[N+]7C(=CC8=[N+](C(=C2C)[C@@]([C@@H]8CCC(N)=O)(C)CC(N)=O)[Co-3]347(O)[n+]2c3cc(c(cc3n([C@H]3O[C@H](CO)[C@H]([C@H]3O)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@]5(C)[C@H]1CC(N)=O)c2)C)C)C(C)(C)[C@@H]6CCC(N)=O C62H89CoN13O15P 0 Marvin 26.1 7 2026-09-22 AQUACOBIIIALAMIN InChI InChI=1S/C62H90N13O14P.Co.H2O/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C62H90CoN13O15P 1 Marvin 26.1 7 2026-09-22 AQUACOBIIIALAMIN InChIKey YOZNUFWCRFCGIH-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 ARABINOSE SMILE O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O C5H10O5 0 Marvin 26.1 7 2026-09-22 @@ -4057,7 +4057,7 @@ Actinorhodin-Intermediate-1 SMILE CC(=O)CC(=O)C1C(=O)[CH-]C(=O)CC1(O)CC(=O)CC(=O Actinorhodin-Intermediate-2 SMILE CC(=O)CC(=O)CC(=O)CC(O)CC(=O)CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H44N3O16PR2S 0 Marvin 26.1 7 2026-09-22 Actinorhodin-Intermediate-3 SMILE CC(=O)CC(=O)c1c(O)cccc1CC(=O)CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C30H40N3O14PR2S 0 Marvin 26.1 7 2026-09-22 Actinorhodin-Intermediate-4 SMILE CC(=O)C1=C(CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)Cc2cccc(O)c2C1=O C30H38N3O13PR2S 0 Marvin 26.1 7 2026-09-22 -Active-2-Hydroxyacyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +Active-2-Hydroxyacyl-CoA-Dehydratases SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 Active-2-Hydroxyacyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 Active-2-Hydroxyacyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 Acyl-CurG SMILE C[C@H]1C[C@H]1C1=N[C@@H](CS1)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O C24H39N4O10PR2S2 0 Marvin 26.1 7 2026-09-22 @@ -5190,16 +5190,16 @@ CO-dehydrogenase-Cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 CO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-22 CO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-22 CO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -COB-I-ALAMIN SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +COB-I-ALAMIN SMILE C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-4]457[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 COB-I-ALAMIN InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 COB-I-ALAMIN InChIKey OMAOKVYASDIYQG-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 -COBALT-FACTOR-III SMILE [Co++].Cc1c2nc(cc3nc(cc4[nH]c(cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-FACTOR-III SMILE Cc1c2[n+]3c(cc4n5c(cc6c(CC([O-])=O)c(CCC([O-])=O)c7cc8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]35[n+]67)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H38CoN4O16 -8 Marvin 26.1 7 2026-09-22 COBALT-FACTOR-III InChI InChI=1S/C43H48N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h14-16,24-25,44,46H,4-13,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-8/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,40-19-,41-19-;/t24-,25-,42+,43+;/m1./s1 C43H40CoN4O16 -6 Marvin 26.1 7 2026-09-22 COBALT-FACTOR-III InChIKey SLASXMANGJWJDX-GJKAMTOGSA-F Marvin 26.1 7 2026-09-22 -COBALT-SIROHYDROCHLORIN SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 +COBALT-SIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3c(CC([O-])=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(CC([O-])=O)c6cc7[n+]8c(cc1n2[Co--]8(n56)[n+]34)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O C42H36CoN4O16 -8 Marvin 26.1 7 2026-09-22 COBALT-SIROHYDROCHLORIN InChI InChI=1S/C42H46N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38CoN4O16 -6 Marvin 26.1 7 2026-09-22 COBALT-SIROHYDROCHLORIN InChIKey AOCPYYPVGSCRDR-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 -COBINAMIDE SMILE [Co+].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 +COBINAMIDE SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 0 Marvin 26.1 7 2026-09-22 COBINAMIDE InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -2 Marvin 26.1 7 2026-09-22 COBINAMIDE InChIKey BKQPJHODCLLECL-JFYQDRLCSA-K Marvin 26.1 7 2026-09-22 CODEINE SMILE COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CC[NH+]3C C18H22NO3 1 Marvin 26.1 7 2026-09-22 @@ -5577,7 +5577,7 @@ CPD-10142 InChIKey CCEFMUBVSUDRLG-LPEHRKFASA-N Marvin 26.1 7 2026-09-22 CPD-10143 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)CO C21H44N7O12 3 Marvin 26.1 7 2026-09-22 CPD-10143 InChI InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/p+3/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1 C21H44N7O12 3 Marvin 26.1 7 2026-09-22 CPD-10143 InChIKey ASXBYYWOLISCLQ-HZYVHMACSA-Q Marvin 26.1 7 2026-09-22 -CPD-10145 SMILE [FeH3].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H3FeN6 0 Marvin 26.1 7 2026-09-22 +CPD-10145 SMILE N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N C6FeN6 -3 Marvin 26.1 7 2026-09-22 CPD-10145 InChI InChI=1S/6CN.Fe.3H/c6*1-2;;;; C6H3FeN6 0 Marvin 26.1 7 2026-09-22 CPD-10145 InChIKey RMWARCREGIRNJE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-10146 SMILE NC(=[NH2+])SSC(N)=[NH2+] C2H8N4S2 2 Marvin 26.1 7 2026-09-22 @@ -6257,10 +6257,10 @@ CPD-10489 InChIKey KEWNKZNZRIAIAK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-10490 SMILE CC[NH2+]CC([O-])=O C4H9NO2 0 Marvin 26.1 7 2026-09-22 CPD-10490 InChI InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) C4H9NO2 0 Marvin 26.1 7 2026-09-22 CPD-10490 InChIKey YPIGGYHFMKJNKV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-10494 SMILE [Fe+7].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 7 Marvin 26.1 7 2026-09-22 +CPD-10494 SMILE CC(=O)CCc1c(C)c2cc3c(C=C)c(C)c4cc5c(C=C)c(C)c6cc7c(C)c(CCC(C)=O)c8cc1n2[Fe+3](n56)([n+]78)[n+]34 C36H36FeN4O2 5 Marvin 26.1 7 2026-09-22 CPD-10494 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+7/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 7 Marvin 26.1 7 2026-09-22 CPD-10494 InChIKey JUHHELWFFQBSLO-PVPKHRJZSA-N Marvin 26.1 7 2026-09-22 -CPD-10495 SMILE [Fe+6].CC(=O)CCc1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(CCC(C)=O)c5C)c(C=C)c4C)c(C=C)c3C C36H38FeN4O2 6 Marvin 26.1 7 2026-09-22 +CPD-10495 SMILE CC(=O)CCc1c(C)c2cc3c(C=C)c(C)c4cc5c(C=C)c(C)c6cc7c(C)c(CCC(C)=O)c8cc1n2[Fe++](n56)([n+]78)[n+]34 C36H36FeN4O2 4 Marvin 26.1 7 2026-09-22 CPD-10495 InChI InChI=1S/C36H38N4O2.Fe/c1-9-25-21(5)29-15-30-23(7)27(13-11-19(3)41)35(39-30)18-36-28(14-12-20(4)42)24(8)32(40-36)17-34-26(10-2)22(6)31(38-34)16-33(25)37-29;/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3;/q;+6/b29-15-,30-15-,31-16-,32-17-,33-16-,34-17-,35-18-,36-18-; C36H38FeN4O2 6 Marvin 26.1 7 2026-09-22 CPD-10495 InChIKey FNPZWHLRABQYIF-PVPKHRJZSA-N Marvin 26.1 7 2026-09-22 CPD-10498 SMILE O[C@@H]1CO[C@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O C22H38O19 0 Marvin 26.1 7 2026-09-22 @@ -8106,7 +8106,7 @@ CPD-11673 InChIKey NFLHLWRXDOXSCF-HAFSJTIUSA-M Marvin 26.1 7 2026-09-22 CPD-11674 SMILE OCCc1c[nH]c2ccc(OS([O-])(=O)=O)cc12 C10H10NO5S -1 Marvin 26.1 7 2026-09-22 CPD-11674 InChI InChI=1S/C10H11NO5S/c12-4-3-7-6-11-10-2-1-8(5-9(7)10)16-17(13,14)15/h1-2,5-6,11-12H,3-4H2,(H,13,14,15)/p-1 C10H10NO5S -1 Marvin 26.1 7 2026-09-22 CPD-11674 InChIKey FOCUAJYUOXSNDS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-11675 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-11675 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-22 CPD-11675 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 CPD-11675 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 CPD-11676 SMILE COc1cc(cc(C)c1C(C)=O)C([O-])=O C11H11O4 -1 Marvin 26.1 7 2026-09-22 @@ -8115,7 +8115,7 @@ CPD-11676 InChIKey GWSISRLRTQOQNE-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-11677 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](O)n34)c(C)c5C=C C34H35FeN4O5 1 Marvin 26.1 7 2026-09-22 CPD-11678 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5[nH]c(cc6c(C=C)c(C)c(cc1[nH]2)n6[FeH2+3](Cl)n34)c(C)c5C=C C34H34ClFeN4O4 1 Marvin 26.1 7 2026-09-22 CPD-11679 SMILE CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C.CC1=C(CCC([O-])=O)C2=Cc3c4CCC(=O)O[Fe+3]567N8C9=CC%10=[N]5C(=Cc5c(CCC([O-])=O)c(C)c(C=C%11C(C=C)=C(C)C(C=C8C(C=C)=C9C)=[N]6%11)n75)C(CCC(=O)O[Fe+3]56=7[N]2=C1C=C1C(C)=C(C=C)C(=CC2=[N]5C(=Cc(c4C)n36)C(C=C)=C2C)[N]=71)=C%10C C272H240Fe8N32O32 16 Marvin 26.1 7 2026-09-22 -CPD-11680 SMILE [Fe+3].[Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-22 +CPD-11680 SMILE Cc1c(CCC([O-])=O)c2cc3c4CCC(=O)O[Fe--]567n8c9cc%10c(C=C)c(C)c(cc%11c(C=C)c(C)c(cc%12c(C)c(CCC([O-])=O)c(cc8c(CCC(=O)O[Fe--]8%13%14n2c1cc1c(C=C)c(C)c(cc2c(C=C)c(C)c(cc(c4C)[n+]38)n%132)[n+]%141)c9C)[n+]5%12)n6%11)[n+]7%10 C68H60Fe2N8O8 -2 Marvin 26.1 7 2026-09-22 CPD-11680 InChI InChI=1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;;2*+3/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; C68H64Fe2N8O8 2 Marvin 26.1 7 2026-09-22 CPD-11680 InChIKey LIDZSKZUZVDYIJ-AWOXZACZSA-J Marvin 26.1 7 2026-09-22 CPD-11682 SMILE OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O C15H16O9 0 Marvin 26.1 7 2026-09-22 @@ -8569,7 +8569,7 @@ CPD-11941 InChIKey FSYDWKPCKNCRDI-ABLWVSNPSA-N Marvin 26.1 7 2026-09-22 CPD-11945 SMILE Oc1cc([O-])c2ccc([o+]c2c1)-c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 CPD-11945 InChI InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19) C15H10O5 0 Marvin 26.1 7 2026-09-22 CPD-11945 InChIKey GDNIGMNXEKGFIP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-11946 SMILE [Au+].OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 +CPD-11946 SMILE OC[C@H]1O[C@H](S[Au])[C@H](O)[C@@H](O)[C@@H]1O C6H11AuO5S 0 Marvin 26.1 7 2026-09-22 CPD-11946 InChI InChI=1S/C6H12O5S.Au/c7-1-2-3(8)4(9)5(10)6(12)11-2;/h2-10,12H,1H2;/q;+1/t2-,3-,4+,5-,6-;/m1./s1 C6H12AuO5S 1 Marvin 26.1 7 2026-09-22 CPD-11946 InChIKey XHVAWZZCDCWGBK-WYRLRVFGSA-N Marvin 26.1 7 2026-09-22 CPD-11949 SMILE CC1OC(=NC1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)c1cccc(O)c1O C25H35N4O12PR2S 0 Marvin 26.1 7 2026-09-22 @@ -10000,7 +10000,7 @@ CPD-12608 InChIKey DDOQBQRIEWHWBT-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-12609 SMILE Oc1ccc(cc1)[C@H]1COc2cc(O)ccc2C1=O C15H12O4 0 Marvin 26.1 7 2026-09-22 CPD-12609 InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2/t13-/m1/s1 C15H12O4 0 Marvin 26.1 7 2026-09-22 CPD-12609 InChIKey JHYXBPPMXZIHKG-CYBMUJFWSA-N Marvin 26.1 7 2026-09-22 -CPD-12610 SMILE O.O.[Mn] H4MnO2 0 Marvin 26.1 7 2026-09-22 +CPD-12610 SMILE O=[Mn]=O MnO2 0 Marvin 26.1 7 2026-09-22 CPD-12610 InChI InChI=1S/Mn.2H2O/h;2*1H2 H4MnO2 0 Marvin 26.1 7 2026-09-22 CPD-12610 InChIKey PMQJYWORJJEMQC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-12611 SMILE CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)O C40H56O 0 Marvin 26.1 7 2026-09-22 @@ -10963,7 +10963,7 @@ CPD-13032 InChIKey FCKJYANJHNLEEP-QJQBGXGLSA-N Marvin 26.1 7 2026-09-22 CPD-13034 SMILE O[C@@H]1C=CC=C(\C=C\C([O-])=O)[C@@H]1O C9H9O4 -1 Marvin 26.1 7 2026-09-22 CPD-13034 InChI InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-5,7,9-10,13H,(H,11,12)/p-1/b5-4+/t7-,9+/m1/s1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 CPD-13034 InChIKey AEUBLTTWYCDTGM-HZMPTLLJSA-M Marvin 26.1 7 2026-09-22 -CPD-13035 SMILE O.O.[Mo++].Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OCC2OC3NC4=C(NC3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H29MoN10O14P2S2 1 Marvin 26.1 7 2026-09-22 +CPD-13035 SMILE NC1=NC2=C(NC3C(N2)OC(COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc4c(N)[nH+]cnc24)C2=C3S[Mo](=O)(=O)S2)C(=O)N1 C20H23MoN10O14P2S2 -1 Marvin 26.1 7 2026-09-22 CPD-13035 InChI InChI=1S/C20H25N10O12P2S2.Mo.2H2O/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15;;;/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46);;2*1H2/q-1;+2;;/t5-,6?,7?,10-,11-,18?,19-;;;/m1.../s1 C20H29MoN10O14P2S2 1 Marvin 26.1 7 2026-09-22 CPD-13035 InChIKey GCABVZUAOBQCDV-GOOAGKMJSA-N Marvin 26.1 7 2026-09-22 CPD-13036 SMILE OC[C@H](O)[C@@H](O)C(=O)[C@H](O)CO C6H12O6 0 Marvin 26.1 7 2026-09-22 @@ -11866,7 +11866,7 @@ CPD-13503 InChIKey XHEFDIBZLJXQHF-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-13504 SMILE OCC1=CC[NH+]2CC[C@@H](O)[C@@H]12 C8H14NO2 1 Marvin 26.1 7 2026-09-22 CPD-13504 InChI InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/p+1/t7-,8-/m1/s1 C8H14NO2 1 Marvin 26.1 7 2026-09-22 CPD-13504 InChIKey HJSJELVDQOXCHO-HTQZYQBOSA-O Marvin 26.1 7 2026-09-22 -CPD-13505 SMILE O=[I-](=O)=O IO3 -1 Marvin 26.1 7 2026-09-22 +CPD-13505 SMILE [O-][I++]([O-])[O-] IO3 -1 Marvin 26.1 7 2026-09-22 CPD-13505 InChI InChI=1S/HIO3/c2-1(3)4/h(H,2,3,4)/p-1 IO3 -1 Marvin 26.1 7 2026-09-22 CPD-13505 InChIKey ICIWUVCWSCSTAQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-13509 SMILE OC[C@H]1O[C@@H](OC2=C(Oc3cc([O-])cc(O)c3C2=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O C21H19O12 -1 Marvin 26.1 7 2026-09-22 @@ -12022,7 +12022,7 @@ CPD-13587 InChIKey PINBHFPAOLBYDE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 CPD-13588 SMILE CCOS([O-])(=O)=O C2H5O4S -1 Marvin 26.1 7 2026-09-22 CPD-13588 InChI InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)/p-1 C2H5O4S -1 Marvin 26.1 7 2026-09-22 CPD-13588 InChIKey KIWBPDUYBMNFTB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-13589 SMILE [Hg+].C[CH]CC C4H9Hg 1 Marvin 26.1 7 2026-09-22 +CPD-13589 SMILE CCC(C)[Hg+] C4H9Hg 1 Marvin 26.1 7 2026-09-22 CPD-13589 InChI InChI=1S/C4H9.Hg/c1-3-4-2;/h3H,4H2,1-2H3;/q;+1 C4H9Hg 1 Marvin 26.1 7 2026-09-22 CPD-13589 InChIKey VOCKTHVREWBRMO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-13592 SMILE CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47N6O8 -1 Marvin 26.1 7 2026-09-22 @@ -12313,10 +12313,10 @@ CPD-13729 InChIKey QOLIPNRNLBQTAU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-13732 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 CPD-13732 InChI InChI=1S/C18H32O16/c19-1-4-7(22)9(24)12(27)17(31-4)34-15-8(23)5(2-20)32-18(13(15)28)33-14-6(3-21)30-16(29)11(26)10(14)25/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9+,10-,11-,12-,13-,14-,15+,16?,17-,18-/m1/s1 C18H32O16 0 Marvin 26.1 7 2026-09-22 CPD-13732 InChIKey ODDPRQJTYDIWJU-XSWYGTBLSA-N Marvin 26.1 7 2026-09-22 -CPD-13733 SMILE [Fe+3].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-13733 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe-](n56)([n+]78)[n+]34 C49H54FeN4O6 -1 Marvin 26.1 7 2026-09-22 CPD-13733 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+3/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 2 Marvin 26.1 7 2026-09-22 CPD-13733 InChIKey XDFJELLIIZGTQU-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 -CPD-13734 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-13734 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C49H54FeN4O6 -2 Marvin 26.1 7 2026-09-22 CPD-13734 InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 1 Marvin 26.1 7 2026-09-22 CPD-13734 InChIKey ZZIQSOSBXOSWEE-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 CPD-13737 SMILE C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O C22H31O3 -1 Marvin 26.1 7 2026-09-22 @@ -12828,7 +12828,7 @@ CPD-13937 InChIKey WQOBEIJLPIXUTJ-RTIPJVFBSA-L Marvin 26.1 7 2026-09-22 CPD-13939 SMILE CN1C(=O)CC[C@@]1(O)C([O-])=O C6H8NO4 -1 Marvin 26.1 7 2026-09-22 CPD-13939 InChI InChI=1S/C6H9NO4/c1-7-4(8)2-3-6(7,11)5(9)10/h11H,2-3H2,1H3,(H,9,10)/p-1/t6-/m1/s1 C6H8NO4 -1 Marvin 26.1 7 2026-09-22 CPD-13939 InChIKey IGPPKFIAGCXMMN-ZCFIWIBFSA-M Marvin 26.1 7 2026-09-22 -CPD-13940 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=N)[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C71H97CoN18O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-13940 SMILE C(=O)(N)CC[C@H]1[C@@](C)(C2=C(C)C3=[N+]4[C@]([C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)([C@@H]3N5C6=C(C)C7=[N+]8C(=CC1=[N+]2[Co-3]458(C[C@H]1O[C@@H](n2c4nc[nH+]c(N)c4nc2)[C@H](O)[C@@H]1O)[n+]1c2c(n([C@H]4O[C@@H]([C@@H](OP(=O)(O[C@@H](CNC(CC[C@]6(C)[C@H]3CC(=O)N)=O)C)[O-])[C@H]4O)COP([O-])([O-])=O)c1)ccc(OC)c2)C(C)(C)[C@@H]7CCC(=O)N)C)CC(=O)N C71H98CoN18O21P2 -1 Marvin 26.1 7 2026-09-22 CPD-13940 InChI InChI=1S/C61H88N13O18P2.C10H12N5O3.Co/c1-29(91-94(86,87)92-52-40(27-89-93(83,84)85)90-56(51(52)82)74-28-69-38-21-32(88-10)11-15-39(38)74)26-68-48(81)19-20-58(6)36(22-45(65)78)55-61(9)60(8,25-47(67)80)35(14-18-44(64)77)50(73-61)31(3)54-59(7,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(4,5)34(13-17-43(63)76)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,33-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H16-,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H97CoN18O21P2 -2 Marvin 26.1 7 2026-09-22 CPD-13940 InChIKey RFFQBAGONNNLSL-AQBUFCLLSA-K Marvin 26.1 7 2026-09-22 CPD-13941 SMILE CC([O-])=NC1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4N=C(C)[O-])[C@@H](O)[C@H](O)[C@@H]3O)C(O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@@H]2O)[C@@H]1O C46H76N2O36 -2 Marvin 26.1 7 2026-09-22 @@ -14227,7 +14227,7 @@ CPD-14533 InChIKey DHPDSOCOUJHGHE-ACJQSPJVSA-M Marvin 26.1 7 2026-09-22 CPD-14534 SMILE OCC([O-])=N C2H4NO2 -1 Marvin 26.1 7 2026-09-22 CPD-14534 InChI InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)/p-1 C2H4NO2 -1 Marvin 26.1 7 2026-09-22 CPD-14534 InChIKey TZGPACAKMCUCKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-14535 SMILE [Cl-].[Cl-].[Hg++] Cl2Hg 0 Marvin 26.1 7 2026-09-22 +CPD-14535 SMILE Cl[Hg]Cl Cl2Hg 0 Marvin 26.1 7 2026-09-22 CPD-14535 InChI InChI=1S/2ClH.Hg/h2*1H;/q;;+2/p-2 Cl2Hg 0 Marvin 26.1 7 2026-09-22 CPD-14535 InChIKey LWJROJCJINYWOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-14536 SMILE COC(=O)C1=CC(=O)C=C(OC)[C@]11Oc2c(C1=O)c(O)c(Cl)c(C)c2Cl C17H12Cl2O7 0 Marvin 26.1 7 2026-09-22 @@ -14533,7 +14533,7 @@ CPD-14706 InChIKey SALPDUSHMTYYOH-WHXUTIOJSA-N Marvin 26.1 7 2026-09-22 CPD-14707 SMILE CCCCCC(O)C(CC=O)SC[C@H](N=C(C)[O-])C([O-])=O C14H23NO5S -2 Marvin 26.1 7 2026-09-22 CPD-14707 InChI InChI=1S/C14H25NO5S/c1-3-4-5-6-12(18)13(7-8-16)21-9-11(14(19)20)15-10(2)17/h8,11-13,18H,3-7,9H2,1-2H3,(H,15,17)(H,19,20)/p-2/t11-,12?,13?/m0/s1 C14H23NO5S -2 Marvin 26.1 7 2026-09-22 CPD-14707 InChIKey RMPMZCPVBQOHTK-HIFPTAJRSA-L Marvin 26.1 7 2026-09-22 -CPD-14709 SMILE [Cl-].[Hg+].[c]1ccccc1 C6H5ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-14709 SMILE Cl[Hg]c1ccccc1 C6H5ClHg 0 Marvin 26.1 7 2026-09-22 CPD-14709 InChI InChI=1S/C6H5.ClH.Hg/c1-2-4-6-5-3-1;;/h1-5H;1H;/q;;+1/p-1 C6H5ClHg 0 Marvin 26.1 7 2026-09-22 CPD-14709 InChIKey AWGTVRDHKJQFAX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-14716 SMILE CCCCCCCCCCCCCC[C@@H](O)C([O-])=O C16H31O3 -1 Marvin 26.1 7 2026-09-22 @@ -15633,7 +15633,7 @@ CPD-15180 SMILE O[C@H](COC([*])=O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[ CPD-15181 SMILE [O-]C(=O)\C=C\C(=C\C(=O)C([O-])=O)\[N+]([O-])=O C7H3NO7 -2 Marvin 26.1 7 2026-09-22 CPD-15181 InChI InChI=1S/C7H5NO7/c9-5(7(12)13)3-4(8(14)15)1-2-6(10)11/h1-3H,(H,10,11)(H,12,13)/p-2/b2-1+,4-3- C7H3NO7 -2 Marvin 26.1 7 2026-09-22 CPD-15181 InChIKey WQSLVSOAROUIFS-XLFBNKDWSA-L Marvin 26.1 7 2026-09-22 -CPD-15182 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]2CCC([O-])=O C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 +CPD-15182 SMILE CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H54CoN5O13 -5 Marvin 26.1 7 2026-09-22 CPD-15182 InChI InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,23-26,40,50H,9-17,19-20H2,1-8H3,(H2,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H57CoN5O13 -2 Marvin 26.1 7 2026-09-22 CPD-15182 InChIKey JMTYDCGFVLFUMO-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 CPD-15184 SMILE C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1N=C(C)[O-])C([O-])=N[C@@H](C)C([O-])=O C14H21N2O9 -3 Marvin 26.1 7 2026-09-22 @@ -15708,7 +15708,7 @@ CPD-15210 InChIKey XWYXUMDVQIOAPR-UWVGGRQHSA-M Marvin 26.1 7 2026-09-22 CPD-15211 SMILE CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 CPD-15211 InChI InChI=1S/C12H20N2O4/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18)/p-1 C12H19N2O4 -1 Marvin 26.1 7 2026-09-22 CPD-15211 InChIKey FOAJNGPUZICBJQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-15212 SMILE [Fe+3].[Fe+3].CC(C)CC1=C([O-])[N+](=O)C(CC(C)C)=C([O-])N1O C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-22 +CPD-15212 SMILE CC(C)Cc1c2O[Fe+]O[n+]2c(CC(C)C)c2O[Fe+]O[n+]12 C12H18Fe2N2O4 4 Marvin 26.1 7 2026-09-22 CPD-15212 InChI InChI=1S/C12H20N2O4.2Fe/c1-7(2)5-9-11(15)14(18)10(6-8(3)4)12(16)13(9)17;;/h7-8,17H,5-6H2,1-4H3,(H-,15,16,18);;/q;2*+3/p-1 C12H19Fe2N2O4 5 Marvin 26.1 7 2026-09-22 CPD-15212 InChIKey PZBCTJOTVQDBKJ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-15213 SMILE Oc1ccc2C[C@@H]3N=C([O-])[C@H](Cc4ccc(O)c(c4)-c1c2)[NH+]=C3[O-] C18H15N2O4 -1 Marvin 26.1 7 2026-09-22 @@ -16395,7 +16395,7 @@ CPD-15485 InChIKey KJRQQECDVUXBCO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-15486 SMILE COc1cc([O-])c2C(=O)C=C(Oc2c1)c1ccc(O)cc1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 CPD-15486 InChI InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3/p-1 C16H11O5 -1 Marvin 26.1 7 2026-09-22 CPD-15486 InChIKey JPMYFOBNRRGFNO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-15487 SMILE [FeH4].[C]#N.[C]#N.[C]#N.[C]#N.[C]#N.[C]#N C6H4FeN6 0 Marvin 26.1 7 2026-09-22 +CPD-15487 SMILE N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N C6FeN6 -4 Marvin 26.1 7 2026-09-22 CPD-15487 InChI InChI=1S/6CN.Fe.4H/c6*1-2;;;;; C6H4FeN6 0 Marvin 26.1 7 2026-09-22 CPD-15487 InChIKey UZBXBEAEWHPKAP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-15489 SMILE C1OC=CC=C1 C5H6O 0 Marvin 26.1 7 2026-09-22 @@ -17322,19 +17322,19 @@ CPD-15867 InChIKey SRBFZHDQGSBBOR-AEQNFAKKSA-N Marvin 26.1 7 2026-09-22 CPD-15868 SMILE OC[C@H](O)[C@@H](O)[C@@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 CPD-15868 InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m0/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 CPD-15868 InChIKey PYMYPHUHKUWMLA-YUPRTTJUSA-N Marvin 26.1 7 2026-09-22 -CPD-15870 SMILE O.O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H18MoN5O9PS2 0 Marvin 26.1 7 2026-09-22 +CPD-15870 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo]([O-])(=O)(=O)S2)C(=O)N1 C10H10MoN5O9PS2 -3 Marvin 26.1 7 2026-09-22 CPD-15870 InChI InChI=1S/C10H14N5O6PS2.Mo.3H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H18MoN5O9PS2 0 Marvin 26.1 7 2026-09-22 CPD-15870 InChIKey AMJIVAZYYFTAHC-BKZHXLINSA-L Marvin 26.1 7 2026-09-22 -CPD-15871 SMILE O.O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H18MoN5O8PS3 0 Marvin 26.1 7 2026-09-22 +CPD-15871 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo]([O-])(=O)(=S)S2)C(=O)N1 C10H10MoN5O8PS3 -3 Marvin 26.1 7 2026-09-22 CPD-15871 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;3*1H2/q;+2;;;/p-2/t2-,3+,9-;;;;/m1..../s1 C10H18MoN5O8PS3 0 Marvin 26.1 7 2026-09-22 CPD-15871 InChIKey RVLVOTWEDDKPCI-BKZHXLINSA-L Marvin 26.1 7 2026-09-22 -CPD-15872 SMILE O.O.[Mo+3].[NH3+][C@@H](CS)C([O-])=O.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C13H23MoN6O10PS3 1 Marvin 26.1 7 2026-09-22 +CPD-15872 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo](=O)(=O)(SC[C@H]([NH3+])C([O-])=O)S2)C(=O)N1 C13H16MoN6O10PS3 -2 Marvin 26.1 7 2026-09-22 CPD-15872 InChI InChI=1S/C10H14N5O6PS2.C3H7NO2S.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;4-2(1-7)3(5)6;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2,7H,1,4H2,(H,5,6);;2*1H2/q;;+3;;/p-2/t2-,3+,9-;2-;;;/m10.../s1 C13H23MoN6O10PS3 1 Marvin 26.1 7 2026-09-22 CPD-15872 InChIKey JFLHFLQUMKUDEZ-UPKSQWNVSA-L Marvin 26.1 7 2026-09-22 -CPD-15873 SMILE O.[Mo+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H46MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-22 +CPD-15873 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3(=O)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-22 CPD-15873 InChI InChI=1S/2C20H24N10O13P2S2.Mo.H2O/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;1H2/q2*-2;+4;/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H46MoN20O27P4S4 -4 Marvin 26.1 7 2026-09-22 CPD-15873 InChIKey VRAGATOQBURBOH-HWCCSRDCSA-J Marvin 26.1 7 2026-09-22 -CPD-15874 SMILE O.[Mo+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H26MoN10O13P2S4 0 Marvin 26.1 7 2026-09-22 +CPD-15874 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo]3(=O)(S2)SC2=C(S3)[C@@H]3NC4=C(N[C@@H]3O[C@@H]2COP([O-])([O-])=O)N=C(N)NC4=O)C(=O)N1 C20H20MoN10O13P2S4 -4 Marvin 26.1 7 2026-09-22 CPD-15874 InChI InChI=1S/2C10H14N5O6PS2.Mo.H2O/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;1H2/q;;+4;/p-4/t2*2-,3+,9-;;/m11../s1 C20H26MoN10O13P2S4 0 Marvin 26.1 7 2026-09-22 CPD-15874 InChIKey UQQKBMGLFQRHIM-BURDSJQCSA-J Marvin 26.1 7 2026-09-22 CPD-15875 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC1=C(C)C(=O)c2c(C)cccc2C1=O C47H66O2 0 Marvin 26.1 7 2026-09-22 @@ -18166,12 +18166,12 @@ CPD-16497 SMILE CCCCCCCCCCCCCC(=O)CC([O-])=O C16H29O3 -1 Marvin 26.1 7 2026-09-2 CPD-16497 InChI InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(17)14-16(18)19/h2-14H2,1H3,(H,18,19)/p-1 C16H29O3 -1 Marvin 26.1 7 2026-09-22 CPD-16497 InChIKey ASICPMTWQSESKX-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-16499 SMILE O[Fe+3](O)(O)O[Fe+3]12O[Fe+3](O)(O1)O[Fe+3](O)(O)O[Fe+3]1(O)O[Fe+3](O[Fe+3](O)(O)O)(O1)O[Fe+3](O)(O)O2 H12Fe8O22 24 Marvin 26.1 7 2026-09-22 -CPD-16499 InChI InChI=1S/8Fe.12H2O.10O/h;;;;;;;;12*1H2;;;;;;;;;;/q2*+3;2*+4;2*+5;2*+6;;;;;;;;;;;;;;;;;;;;;;/p-12 H12Fe8O22 24 Marvin 26.1 7 2026-09-22 -CPD-16499 InChIKey UDXHCLCFZQQJJP-UHFFFAOYSA-B Marvin 26.1 7 2026-09-22 +CPD-16499 InChI InChI=1S/8Fe.18H2O.4O/h;;;;;;;;18*1H2;;;;/q2*+3;2*+4;2*+5;2*+6;;;;;;;;;;;;;;;;;;;;;; H36Fe8O22 36 Marvin 26.1 7 2026-09-22 +CPD-16499 InChIKey LLGIPLVUYCSCKX-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-165 SMILE O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H]1O C16H19NO7 0 Marvin 26.1 7 2026-09-22 CPD-165 InChI InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2/t11-,12-,13+,14-,15-,16-/m1/s1 C16H19NO7 0 Marvin 26.1 7 2026-09-22 CPD-165 InChIKey XUACNUJFOIKYPQ-BKQXGZDCSA-N Marvin 26.1 7 2026-09-22 -CPD-16500 SMILE O.O.[Fe+] H4FeO2 1 Marvin 26.1 7 2026-09-22 +CPD-16500 SMILE [O-][Fe]=O FeO2 -1 Marvin 26.1 7 2026-09-22 CPD-16500 InChI InChI=1S/Fe.2H2O/h;2*1H2/q+1;; H4FeO2 1 Marvin 26.1 7 2026-09-22 CPD-16500 InChIKey QMBVVIXNFWIPFI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-16501 SMILE OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O C6H11O8S -1 Marvin 26.1 7 2026-09-22 @@ -18294,7 +18294,7 @@ CPD-16550 InChIKey WQSDYZZEIBAPIN-VBQORRLJSA-N Marvin 26.1 7 2026-09-22 CPD-16551 SMILE O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C5H9O8P -2 Marvin 26.1 7 2026-09-22 CPD-16551 InChI InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/p-2/t2-,3-,4-,5-/m1/s1 C5H9O8P -2 Marvin 26.1 7 2026-09-22 CPD-16551 InChIKey KTVPXOYAKDPRHY-TXICZTDVSA-L Marvin 26.1 7 2026-09-22 -CPD-16552 SMILE [Cl-].[Cl-].[Cu++] Cl2Cu 0 Marvin 26.1 7 2026-09-22 +CPD-16552 SMILE Cl[Cu]Cl Cl2Cu 0 Marvin 26.1 7 2026-09-22 CPD-16552 InChI InChI=1S/2ClH.Cu/h2*1H;/q;;+2/p-2 Cl2Cu 0 Marvin 26.1 7 2026-09-22 CPD-16552 InChIKey ORTQZVOHEJQUHG-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-16553 SMILE OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 @@ -19564,34 +19564,34 @@ CPD-17053 InChIKey OVBAGMZLGLXSBN-UOVKNHIHSA-N Marvin 26.1 7 2026-09-22 CPD-17057 SMILE C[N+](C)(C)[C@@H](Cc1c[nH+]c([S-])[nH]1)C([O-])=O C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 CPD-17057 InChI InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 C9H15N3O2S 0 Marvin 26.1 7 2026-09-22 CPD-17057 InChIKey SSISHJJTAXXQAX-ZETCQYMHSA-N Marvin 26.1 7 2026-09-22 -CPD-17059 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17059 SMILE Cc1c(CCC([O-])=O)c2cc3c(\C=C\C([O-])=O)c(C)c4cc5[n+]6c(cc7[n+]8c(cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O C34H26FeN4O10 -4 Marvin 26.1 7 2026-09-22 CPD-17059 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 CPD-17059 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 -CPD-17061 SMILE [Fe++].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-22 +CPD-17061 SMILE CC(S)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H34FeN4O4S2 -2 Marvin 26.1 7 2026-09-22 CPD-17061 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 0 Marvin 26.1 7 2026-09-22 CPD-17061 InChIKey GGSQUICKPWEROU-IDTMDVKXSA-L Marvin 26.1 7 2026-09-22 -CPD-17062 SMILE [Fe+3].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 +CPD-17062 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H30FeN4O4 -1 Marvin 26.1 7 2026-09-22 CPD-17062 InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 1 Marvin 26.1 7 2026-09-22 CPD-17062 InChIKey WUCLLWRCXGENGD-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 -CPD-17063 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-17063 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C49H56FeN4O5 -2 Marvin 26.1 7 2026-09-22 CPD-17063 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+2/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 0 Marvin 26.1 7 2026-09-22 CPD-17063 InChIKey NDGWOAYSTQOGFI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 -CPD-17065 SMILE [Fe+3].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-22 +CPD-17065 SMILE CC(S)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S)c(C)c8cc1n2[Fe-](n56)([n+]34)[n+]78 C34H34FeN4O4S2 -1 Marvin 26.1 7 2026-09-22 CPD-17065 InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+3/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 1 Marvin 26.1 7 2026-09-22 CPD-17065 InChIKey HNGLTVUAUXARLB-IDTMDVKXSA-L Marvin 26.1 7 2026-09-22 -CPD-17066 SMILE [Fe+3].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 0 Marvin 26.1 7 2026-09-22 +CPD-17066 SMILE Cc1c(CCC([O-])=O)c2cc3c(\C=C\C([O-])=O)c(C)c4cc5[n+]6c(cc7[n+]8c(cc1n2[Fe-]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O C34H26FeN4O10 -3 Marvin 26.1 7 2026-09-22 CPD-17066 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+3/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 0 Marvin 26.1 7 2026-09-22 CPD-17066 InChIKey NXOUNKKTRDGGDG-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 -CPD-17067 SMILE [Fe+5].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-17067 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe+](n56)([n+]34)[n+]78 C49H56FeN4O5 1 Marvin 26.1 7 2026-09-22 CPD-17067 InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+5/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 3 Marvin 26.1 7 2026-09-22 CPD-17067 InChIKey MVVCCOIDXRNHLI-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 -CPD-17068 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)c(C)c3CCC([O-])=O C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 +CPD-17068 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5n6c(cc7[n+]8c(cc1n2[Fe--]68[n+]34)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O)[C@H](CCC([O-])=O)[C@]5(C)CC([O-])=O C40H38FeN4O12 -6 Marvin 26.1 7 2026-09-22 CPD-17068 InChI InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24,41-42H,5-12,17-18H2,1-4H3,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56);/q;+2/p-6/b25-13-,26-15-,27-14-,28-14-,29-13-,30-16-,31-15-,32-16-;/t23-,24-,39+,40+;/m1./s1 C40H40FeN4O12 -4 Marvin 26.1 7 2026-09-22 CPD-17068 InChIKey ULMUKGURVBKYRK-ROIUPZQWSA-H Marvin 26.1 7 2026-09-22 -CPD-17069 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3CCC([O-])=O C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 +CPD-17069 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5n6c(cc7[n+]8c(cc1n2[Fe--]68[n+]34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O C34H28FeN4O10 -4 Marvin 26.1 7 2026-09-22 CPD-17069 InChI InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12,35,47H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/t33-,34-;/m1./s1 C34H31FeN4O10 -1 Marvin 26.1 7 2026-09-22 CPD-17069 InChIKey GOUPPVLUYKGVTM-YDXXJHAFSA-K Marvin 26.1 7 2026-09-22 -CPD-17070 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC([O-])=O)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 +CPD-17070 SMILE Cc1c(CCC([O-])=O)c2cc3c(C)c(CCC([O-])=O)c4cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C36H32FeN4O8 -4 Marvin 26.1 7 2026-09-22 CPD-17070 InChI InChI=1S/C36H38N4O8.Fe/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29;/h13-16,37,39H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48);/q;+2/p-4/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C36H34FeN4O8 -2 Marvin 26.1 7 2026-09-22 CPD-17070 InChIKey IIYVTMFULZBVQE-RGGAHWMASA-J Marvin 26.1 7 2026-09-22 CPD-17072 SMILE C\C(O)=C1\C([O-])=N[C@@H](Cc2c[nH]c3ccccc23)C1=O C15H13N2O3 -1 Marvin 26.1 7 2026-09-22 @@ -19621,7 +19621,7 @@ CPD-17080 InChIKey SLIMCXCSQXYCGL-JENUQAQBSA-M Marvin 26.1 7 2026-09-22 CPD-17081 SMILE COc1cc(\C=C\C([O-])=O)cc(C=O)c1O C11H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-17081 InChI InChI=1S/C11H10O5/c1-16-9-5-7(2-3-10(13)14)4-8(6-12)11(9)15/h2-6,15H,1H3,(H,13,14)/p-1/b3-2+ C11H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-17081 InChIKey CDBKCIOGROFMEO-NSCUHMNNSA-M Marvin 26.1 7 2026-09-22 -CPD-17082 SMILE [Fe+3].OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C10H10FeNO6 2 Marvin 26.1 7 2026-09-22 +CPD-17082 SMILE OC[C@H](NC(=O)c1cccc2O[Fe+]Oc12)C([O-])=O C10H8FeNO6 0 Marvin 26.1 7 2026-09-22 CPD-17082 InChI InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-1/t6-;/m0./s1 C10H10FeNO6 2 Marvin 26.1 7 2026-09-22 CPD-17082 InChIKey GRWHJFDPSIMTMT-RGMNGODLSA-M Marvin 26.1 7 2026-09-22 CPD-17083 SMILE CC(=C)[C@@H]1CCC(C=O)=CC1 C10H14O 0 Marvin 26.1 7 2026-09-22 @@ -19669,7 +19669,7 @@ CPD-17103 InChIKey NJXYMGTXZMAACL-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-17104 SMILE OC(O)c1ccco1 C5H6O3 0 Marvin 26.1 7 2026-09-22 CPD-17104 InChI InChI=1S/C5H6O3/c6-5(7)4-2-1-3-8-4/h1-3,5-7H C5H6O3 0 Marvin 26.1 7 2026-09-22 CPD-17104 InChIKey IZWIQVOZAJLLOH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-17105 SMILE [Co+3].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-22 +CPD-17105 SMILE C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]457[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-22 CPD-17105 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 1 Marvin 26.1 7 2026-09-22 CPD-17105 InChIKey NSLAUEAQDBERRV-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 CPD-17106 SMILE COc1cc(C=O)cc(OC)c1O C9H10O4 0 Marvin 26.1 7 2026-09-22 @@ -19856,7 +19856,7 @@ CPD-17187 InChIKey XUJWOMMOEOHPFP-UTJQPWESSA-M Marvin 26.1 7 2026-09-22 CPD-17188 SMILE CCCCC\C=C/C\C=C/CCCCCCCCCC([O-])=O C20H35O2 -1 Marvin 26.1 7 2026-09-22 CPD-17188 InChI InChI=1S/C20H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10H,2-5,8,11-19H2,1H3,(H,21,22)/p-1/b7-6-,10-9- C20H35O2 -1 Marvin 26.1 7 2026-09-22 CPD-17188 InChIKey XSXIVVZCUAHUJO-HZJYTTRNSA-M Marvin 26.1 7 2026-09-22 -CPD-17189 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-17189 SMILE [C@H]1(O[C@H](C[Co-3]2345[N+]6=C7[C@H](C(C6=CC6=[N+]2C(=C(C2=[N+]3[C@@]([C@@H]3N4C(=C7C)[C@](CCC(NC[C@H](OP(O[C@@H]4[C@H](O[C@@H]([C@@H]4O)n4c7c([n+]5c4)ncnc7N)CO)([O-])=O)C)=O)(C)[C@H]3CC(=O)N)([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]6CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)[C@@H](O)[C@H]1O)n1cnc2c1nc[nH+]c2N C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-17189 InChI InChI=1S/C58H84N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H96CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-17189 InChIKey QYGHJDFGTKNHMZ-YWTHVLOYSA-N Marvin 26.1 7 2026-09-22 CPD-17190 SMILE CC(CC(C)C1OC(=O)CC(O)CCCC(=O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(CC(OC3O[C@H](C)[C@@H](O)[C@H]([NH3+])[C@@H]3O)C=CC=C\C=C\C=C\C=C\C=C\C=C\C1C)O2)C([O-])=O)C(O)CC(=O)c1ccc(N)cc1 C59H86N2O18 0 Marvin 26.1 7 2026-09-22 @@ -20472,7 +20472,7 @@ CPD-17454 InChIKey QJYOBEMAMLWZTF-ALQFCZPRSA-M Marvin 26.1 7 2026-09-22 CPD-17455 SMILE CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@](S)(CO)N(C)C2=O C14H18N2O4S2 0 Marvin 26.1 7 2026-09-22 CPD-17455 InChI InChI=1S/C14H18N2O4S2/c1-15-12(20)14(22-2)6-8-4-3-5-9(18)10(8)16(14)11(19)13(15,21)7-17/h3-5,9-10,17-18,21H,6-7H2,1-2H3/t9-,10-,13+,14+/m0/s1 C14H18N2O4S2 0 Marvin 26.1 7 2026-09-22 CPD-17455 InChIKey KGDXJAMCZBMXFU-DUBDDPSESA-N Marvin 26.1 7 2026-09-22 -CPD-17456 SMILE [Ni+].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 +CPD-17456 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni-3]45N6C(=C3)[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)C6=C3C6=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)[C@@H]6CCC3=O C42H46N6NiO13 -5 Marvin 26.1 7 2026-09-22 CPD-17456 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+1/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 CPD-17456 InChIKey AQKNWPKYGAYOKW-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 CPD-17457 SMILE OC12C=CC(=O)C=C1OC[C@@H]1[C@H]2Oc2cc3OCOc3cc12 C16H12O6 0 Marvin 26.1 7 2026-09-22 @@ -21205,7 +21205,7 @@ CPD-17759 InChIKey RUQAFCODKUVPLP-OKXKTURISA-K Marvin 26.1 7 2026-09-22 CPD-1776 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1ccc(Cl)cc1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 CPD-1776 InChI InChI=1S/C28H39ClN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-5/t17-,20-,21-,22+,26-/m1/s1 C28H34ClN7O17P3S -5 Marvin 26.1 7 2026-09-22 CPD-1776 InChIKey DEPSOKCZMQPCBI-TYHXJLICSA-I Marvin 26.1 7 2026-09-22 -CPD-17760 SMILE O.O.[SeH-].[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H28MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-22 +CPD-17760 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](O)([Se-])(=O)S2)C(=O)N1 C19H23MoN8O15P2S2Se -3 Marvin 26.1 7 2026-09-22 CPD-17760 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2Se/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-3/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H28MoN8O15P2S2Se -2 Marvin 26.1 7 2026-09-22 CPD-17760 InChIKey HBTFWEJFBKHUKK-MQPNXHJTSA-K Marvin 26.1 7 2026-09-22 CPD-17761 SMILE CCCCCCCCCCC1=CC(=O)C(C)=C(C)C1=O C18H28O2 0 Marvin 26.1 7 2026-09-22 @@ -22559,7 +22559,7 @@ CPD-18287 InChIKey BFLSLERVRLOFCX-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 CPD-18289 SMILE Cc1cc(CO)ccc1O C8H10O2 0 Marvin 26.1 7 2026-09-22 CPD-18289 InChI InChI=1S/C8H10O2/c1-6-4-7(5-9)2-3-8(6)10/h2-4,9-10H,5H2,1H3 C8H10O2 0 Marvin 26.1 7 2026-09-22 CPD-18289 InChIKey HSKGHUJMBLYPDO-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-1829 SMILE [Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-1829 SMILE C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-3]457[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1cc(C)c(C)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-1829 InChI InChI=1S/C62H90N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);/q;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1 C62H88CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-1829 InChIKey ASARMUCNOOHMLO-DSRCUDDDSA-L Marvin 26.1 7 2026-09-22 CPD-18290 SMILE Cc1cc(C=O)ccc1O C8H8O2 0 Marvin 26.1 7 2026-09-22 @@ -22655,7 +22655,7 @@ CPD-18321 InChIKey ILMHAGCURJPNRZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-18323 SMILE Cc1nc(N)c2ncnc2[nH]1 C6H7N5 0 Marvin 26.1 7 2026-09-22 CPD-18323 InChI InChI=1S/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11) C6H7N5 0 Marvin 26.1 7 2026-09-22 CPD-18323 InChIKey SMADWRYCYBUIKH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-18324 SMILE [Co+9].ON=O.C[C@@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-22 +CPD-18324 SMILE C12=[N+]3C(C(C)(C)[C@@H]1CCC(N)=O)=CC1=[N+]4C(=C(C5=[N+]6[C@@]([C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)(C)[C@H]5[C@@H]([C@@]7(C(=C2C)N5[Co+3]346([n+]2c3c(n(c2)[C@H]2O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](C)CNC(=O)CC7)[C@H]2O)cc(c(C)c3)C)ON=O)C)CC(N)=O)C)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O C62H88CoN14O16P 6 Marvin 26.1 7 2026-09-22 CPD-18324 InChI InChI=1S/C62H90N13O14P.Co.HNO2/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;2-1-3/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;(H,2,3)/q;+9;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59+,60-,61-,62-;;/m0../s1 C62H89CoN14O16P 7 Marvin 26.1 7 2026-09-22 CPD-18324 InChIKey JQUJPKQDKJXFOF-QBOHGLHMSA-L Marvin 26.1 7 2026-09-22 CPD-18325 SMILE CC(=O)N1C2N3[C@@H](C[C@@]2(c2ccccc12)C(C)(C)C=C)C([O-])=[NH+]c1ccccc1C3=O C25H25N3O3 0 Marvin 26.1 7 2026-09-22 @@ -22890,7 +22890,7 @@ CPD-18405 InChIKey GNWIBIDKLVNWES-ZZFZTORUSA-M Marvin 26.1 7 2026-09-22 CPD-18406 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC C41H78O10P -1 Marvin 26.1 7 2026-09-22 CPD-18406 InChI InChI=1S/C41H79O10P/c1-3-5-7-9-10-11-12-13-14-15-18-21-25-29-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)30-26-22-19-16-17-20-24-28-37-31-36(37)27-23-8-6-4-2/h36-39,42-43H,3-35H2,1-2H3,(H,46,47)/p-1/t36?,37?,38-,39+/m0/s1 C41H78O10P -1 Marvin 26.1 7 2026-09-22 CPD-18406 InChIKey SVTCSHZHAPWHDA-NIJRPICPSA-M Marvin 26.1 7 2026-09-22 -CPD-18407 SMILE C.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe] CH16Fe8S9 0 Marvin 26.1 7 2026-09-22 +CPD-18407 SMILE S1[Fe]23S4[Fe]5S2[Fe]26S[Fe]78S9[Fe]%10S%11[Fe]19[C]3271[Fe]4(S[Fe]%111S8%10)S56 CH6Fe8S9 0 Marvin 26.1 7 2026-09-22 CPD-18407 InChI InChI=1S/CH4.8Fe.3H2S.6HS/h1H4;;;;;;;;;3*1H2;6*1H CH16Fe8S9 0 Marvin 26.1 7 2026-09-22 CPD-18407 InChIKey NYQNNEMOWCUWMJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-18408 SMILE CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)(C33CO3)[C@@]2(C)CC1 C15H22O3 0 Marvin 26.1 7 2026-09-22 @@ -22965,7 +22965,7 @@ CPD-1843 InChIKey WHBMMWSBFZVSSR-VKHMYHEASA-M Marvin 26.1 7 2026-09-22 CPD-18430 SMILE CC1=C[C@H]2O[C@@H]3C[C@@H](OC(=O)\C=C/C=C/C=C/C([O-])=O)[C@](C)(C33CO3)[C@@]2(C)CC1 C23H27O6 -1 Marvin 26.1 7 2026-09-22 CPD-18430 InChI InChI=1S/C23H28O6/c1-15-10-11-21(2)16(12-15)28-18-13-17(22(21,3)23(18)14-27-23)29-20(26)9-7-5-4-6-8-19(24)25/h4-9,12,16-18H,10-11,13-14H2,1-3H3,(H,24,25)/p-1/b5-4+,8-6+,9-7-/t16-,17-,18-,21+,22-,23?/m1/s1 C23H27O6 -1 Marvin 26.1 7 2026-09-22 CPD-18430 InChIKey FVRDNLIUSWSBCT-UFZXEYFSSA-M Marvin 26.1 7 2026-09-22 -CPD-18431 SMILE C.O.O.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[MoH2] CH22Fe7MoO2S9 0 Marvin 26.1 7 2026-09-22 +CPD-18431 SMILE O[Mo-4]12(O)S3[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S14)S2[Fe]31S[Fe]8(S96)[C]57%10%111 CH8Fe7MoO2S9 -4 Marvin 26.1 7 2026-09-22 CPD-18431 InChI InChI=1S/CH4.7Fe.Mo.2H2O.3H2S.6HS.2H/h1H4;;;;;;;;;5*1H2;6*1H;; CH22Fe7MoO2S9 0 Marvin 26.1 7 2026-09-22 CPD-18431 InChIKey BQYNBVFOJWIEPG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-18432 SMILE CCCC[C@@H](C)[C@H](O)[C@H](C)C(=O)C(\C)=C\C(OC)[C@@H](O)C(OC)C(\[O-])=N\C=C/c1ccc(O)c(Cl)c1 C27H39ClNO7 -1 Marvin 26.1 7 2026-09-22 @@ -25665,7 +25665,7 @@ CPD-19582 InChIKey MJOXZELXZLIYPI-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-19583 SMILE [Ti+3] Ti 3 Marvin 26.1 7 2026-09-22 CPD-19583 InChI InChI=1S/Ti/q+3 Ti 3 Marvin 26.1 7 2026-09-22 CPD-19583 InChIKey CMWCOKOTCLFJOP-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-19584 SMILE [Ti+6].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O C12H28O14Ti 6 Marvin 26.1 7 2026-09-22 +CPD-19584 SMILE OC1C[C@]2(O)CC(O)O[Ti]34(O1)(OC(O)C[C@](O)(CC(O)O3)[C@H](O)O4)O[C@H]2O C12H22O14Ti 0 Marvin 26.1 7 2026-09-22 CPD-19584 InChI InChI=1S/2C6H14O7.Ti/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;/q;;+6 C12H28O14Ti 6 Marvin 26.1 7 2026-09-22 CPD-19584 InChIKey OXEYTOREFIZMJF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-19585 SMILE [O-]S(=O)(=O)CCN=[N+]=[N-] C2H4N3O3S -1 Marvin 26.1 7 2026-09-22 @@ -25982,10 +25982,10 @@ CPD-19709 InChIKey OKDJEEBLFWDDQL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-19710 SMILE CC1=C(CCC([O-])=O)/C(/N\C\1=C\c1[nH]cc(C=C)c1C)=C\c1[nH]c(\C=C2\[NH+]=C(C=C)C(C)=C2C=C)c(C)c1CCC([O-])=O C35H37N4O4 -1 Marvin 26.1 7 2026-09-22 CPD-19710 InChI InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,36,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/p-1/b29-15+,31-16+,32-17+ C35H37N4O4 -1 Marvin 26.1 7 2026-09-22 CPD-19710 InChIKey LNLKRZRJLBQVMC-PTDANVBZSA-M Marvin 26.1 7 2026-09-22 -CPD-19711 SMILE [Fe++].Cc1cc2cc3[nH]c(cc4nc(cc5[nH]c(cc5C)cc1n2)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C30H28FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19711 SMILE Cc1cc2cc3c(C)cc4cc5c(C)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C30H26FeN4O4 -2 Marvin 26.1 7 2026-09-22 CPD-19711 InChI InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14,32-33H,5-8H2,1-4H3,(H,35,36)(H,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; C30H28FeN4O4 0 Marvin 26.1 7 2026-09-22 CPD-19711 InChIKey KSKUTEJBGKKMSY-RWRCOHKGSA-L Marvin 26.1 7 2026-09-22 -CPD-19712 SMILE [Fe++].CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3CC C34H36FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-19712 SMILE CCc1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(CC)c(C)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C34H34FeN4O4 -2 Marvin 26.1 7 2026-09-22 CPD-19712 InChI InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H36FeN4O4 0 Marvin 26.1 7 2026-09-22 CPD-19712 InChIKey WUWYLLSATWGBJB-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 CPD-19713 SMILE CC1=C(CCC([O-])=O)\C(=C\C2=[NH+]\C(=C/c3[nH]c(\C=C4/N=C([O-])C(C=C)=C4C)c(C=C)c3C)\C(C)=C2CCC([O-])=O)N=C1[O-] C33H31N4O6 -3 Marvin 26.1 7 2026-09-22 @@ -26000,13 +26000,13 @@ CPD-19715 InChIKey RQEKUBKDCOYUDD-BKHCZYBLSA-L Marvin 26.1 7 2026-09-22 CPD-19716 SMILE CC1=C(C=C)C([O-])=N\C1=C\C1=[NH+]\C(=C\c2[nH]c(C(=O)c3[nH]c(C=O)c(C)c3C=C)c(C)c2CCC([O-])=O)\C(CCC([O-])=O)=C1C C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 CPD-19716 InChI InChI=1S/C34H34N4O7/c1-7-20-16(3)28(15-39)37-32(20)33(44)31-19(6)23(10-12-30(42)43)27(36-31)14-26-22(9-11-29(40)41)18(5)24(35-26)13-25-17(4)21(8-2)34(45)38-25/h7-8,13-15,36-37H,1-2,9-12H2,3-6H3,(H,38,45)(H,40,41)(H,42,43)/p-2/b25-13+,26-14+ C34H32N4O7 -2 Marvin 26.1 7 2026-09-22 CPD-19716 InChIKey FGIWERLBODFBEY-BKHCZYBLSA-L Marvin 26.1 7 2026-09-22 -CPD-19719 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c([o+]c5nc(cc1n2)c(C=C)c5C)c(C=C)c4C)c(C)c3CCC([O-])=O C33H31FeN4O5 1 Marvin 26.1 7 2026-09-22 +CPD-19719 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6[o+]c7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C33H29FeN4O5 -1 Marvin 26.1 7 2026-09-22 CPD-19719 InChI InChI=1S/C33H32N4O5.Fe/c1-7-20-19(6)32-37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(36-26)42-32;/h7-8,13-15H,1-2,9-12H2,3-6H3,(H3-,34,35,36,37,38,39,40,41);/q;+2/p-1/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-; C33H31FeN4O5 1 Marvin 26.1 7 2026-09-22 CPD-19719 InChIKey JFGVATQDLBFQRV-HPQJSUICSA-M Marvin 26.1 7 2026-09-22 -CPD-19720 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(c(C=C)c4C)c(O)c4nc(cc1n2)c(C=C)c4C)c(C)c3CCC([O-])=O C34H32FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-19720 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6c([O-])c7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H29FeN4O5 -3 Marvin 26.1 7 2026-09-22 CPD-19720 InChI InChI=1S/C34H34N4O5.Fe/c1-7-20-19(6)32-34(43)33-21(8-2)16(3)26(37-33)13-24-17(4)22(9-11-30(39)40)28(35-24)15-29-23(10-12-31(41)42)18(5)25(36-29)14-27(20)38-32;/h7-8,13-15,35,37,43H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-14-,28-15-,29-15-,34-32+,34-33+; C34H32FeN4O5 0 Marvin 26.1 7 2026-09-22 CPD-19720 InChIKey QPGQTUSOXCVFSH-CEPNNTPPSA-L Marvin 26.1 7 2026-09-22 -CPD-19721 SMILE [Fe+4].CC1=C(CCC([O-])=O)C(NC1=Cc1[nH]c(O)c(C=C)c1C)=CC1=[NH+]C(=CC2=NC(=O)C(C)=C2C=C)C(C)=C1CCC([O-])=O C33H33FeN4O6 3 Marvin 26.1 7 2026-09-22 +CPD-19721 SMILE CC1=C(C=C)C2=Cc3c(C)c(CCC([O-])=O)c4C=C5C(CCC([O-])=O)=C(C)C6=[N+]5[Fe](N2C1=O)(n34)[N+]1=C([O-])C(C=C)=C(C)C1=C6 C33H29FeN4O6 -1 Marvin 26.1 7 2026-09-22 CPD-19721 InChI InChI=1S/C33H34N4O6.Fe/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26;/h7-8,13-15,34,36,43H,1-2,9-12H2,3-6H3,(H,38,39)(H,40,41);/q;+4/p-1 C33H33FeN4O6 3 Marvin 26.1 7 2026-09-22 CPD-19721 InChIKey XXOITVGEWKPUBY-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-19722 SMILE CC1=C(CCC([O-])=O)\C(=C/c2[nH]c(Cc3[nH]c(\C=C4\N=C([O-])C(C=C)=C4C)c(C=C)c3C)c(C)c2CCC([O-])=O)N=C1[O-] C33H32N4O6 -4 Marvin 26.1 7 2026-09-22 @@ -26111,10 +26111,10 @@ CPD-19762 InChIKey UGNWTBMOAKPKBL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-19763 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1c(O)c(Cl)c(Cl)c([O-])c1Cl)C([O-])=NCC([O-])=O)C([O-])=O C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-22 CPD-19763 InChI InChI=1S/C16H18Cl3N3O8S/c17-9-10(18)13(27)14(11(19)12(9)26)31-4-6(15(28)21-3-8(24)25)22-7(23)2-1-5(20)16(29)30/h5-6,26-27H,1-4,20H2,(H,21,28)(H,22,23)(H,24,25)(H,29,30)/p-4/t5-,6-/m0/s1 C16H14Cl3N3O8S -4 Marvin 26.1 7 2026-09-22 CPD-19763 InChIKey RIPJWLIETNNYEK-WDSKDSINSA-J Marvin 26.1 7 2026-09-22 -CPD-19764 SMILE [Ni+].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 +CPD-19764 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni-3]45N6C(=C3)[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)C6=C3C6=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)[C@@H]6CCC3=O C42H46N6NiO13 -5 Marvin 26.1 7 2026-09-22 CPD-19764 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+1/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -4 Marvin 26.1 7 2026-09-22 CPD-19764 InChIKey AQKNWPKYGAYOKW-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 -CPD-19766 SMILE [Ni+4].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-22 +CPD-19766 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni]45N6C(=C3)[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)C6=C3C6=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)[C@@H]6CCC3=O C42H46N6NiO13 -2 Marvin 26.1 7 2026-09-22 CPD-19766 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+4/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -1 Marvin 26.1 7 2026-09-22 CPD-19766 InChIKey XRQHVGHRNYFUQS-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 CPD-19767 SMILE CCC1:C2:C3:C(:C4:[N]5->[Mg]67<-[N]8:C(:C:C:1:[N]:36):C(CC):C(C(O)O):C:8:C:C1:C([C@@H](C)O):C(C):C(:C(C):C:5[C@@H](C)[C@@H]4CCC(=O)[O-]):[N]:17)CC2=O C35H37MgN4O6 -1 Marvin 26.1 7 2026-09-22 @@ -26133,10 +26133,10 @@ CPD-19773 InChIKey RUZIUYOSRDWYQF-HNNXBMFYSA-O Marvin 26.1 7 2026-09-22 CPD-19774 SMILE COc1ccc2C[C@@H]3[NH+](C)CCc4cc5OCOc5c(c34)-c2c1O C19H20NO4 1 Marvin 26.1 7 2026-09-22 CPD-19774 InChI InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/p+1/t12-/m0/s1 C19H20NO4 1 Marvin 26.1 7 2026-09-22 CPD-19774 InChIKey LODGIKWNLDQZBM-LBPRGKRZSA-O Marvin 26.1 7 2026-09-22 -CPD-19775 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 0 Marvin 26.1 7 2026-09-22 +CPD-19775 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(CO)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C49H56FeN4O6 -2 Marvin 26.1 7 2026-09-22 CPD-19775 InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+2/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;/t46-;/m0./s1 C49H58FeN4O6 0 Marvin 26.1 7 2026-09-22 CPD-19775 InChIKey LPYHVHPIAQUIOP-PRYGPKJJSA-L Marvin 26.1 7 2026-09-22 -CPD-19776 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C(O)O C49H58FeN4O7 0 Marvin 26.1 7 2026-09-22 +CPD-19776 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C(O)O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C49H56FeN4O7 -2 Marvin 26.1 7 2026-09-22 CPD-19776 InChI InChI=1S/C49H60N4O7.Fe/c1-9-33-30(6)37-24-42-47(44(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3)32(8)38(52-42)25-43-48(49(59)60)35(20-22-46(57)58)41(53-43)26-40-34(19-21-45(55)56)31(7)36(51-40)23-39(33)50-37;/h9,13,15,17,23-26,44,49,51,53-54,59-60H,1,10-12,14,16,18-22H2,2-8H3,(H,55,56)(H,57,58);/q;+2/p-2/b28-15+,29-17+,36-23-,37-24-,38-25-,39-23-,40-26-,41-26-,42-24-,43-25-;/t44-;/m0./s1 C49H58FeN4O7 0 Marvin 26.1 7 2026-09-22 CPD-19776 InChIKey CTAHAJIUEXOQNA-JEZRNDINSA-L Marvin 26.1 7 2026-09-22 CPD-19778 SMILE [NH3+]\C(=C/C=C(\Cl)C=O)C([O-])=O C6H6ClNO3 0 Marvin 26.1 7 2026-09-22 @@ -28873,10 +28873,10 @@ CPD-20825 InChIKey JKQXZKUSFCKOGQ-YOPUJPICSA-N Marvin 26.1 7 2026-09-22 CPD-20826 SMILE Nc1ncnc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c12 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 CPD-20826 InChI InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10+/m1/s1 C10H12N5O7P -2 Marvin 26.1 7 2026-09-22 CPD-20826 InChIKey NVOIXARBSSLBAS-CRKDRTNXSA-L Marvin 26.1 7 2026-09-22 -CPD-20827 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20827 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H](Oc2ccccc2)[C@@H]1O C69H96CoN16O21P2 -1 Marvin 26.1 7 2026-09-22 CPD-20827 InChI InChI=1S/C59H87N11O18P2.C10H12N5O3.Co/c1-29(87-90(82,83)88-50-38(28-84-89(79,80)81)86-54(49(50)78)85-32-13-11-10-12-14-32)27-66-46(77)21-22-56(6)36(23-43(63)74)53-59(9)58(8,26-45(65)76)35(17-20-42(62)73)48(70-59)31(3)52-57(7,25-44(64)75)33(15-18-40(60)71)37(67-52)24-39-55(4,5)34(16-19-41(61)72)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70,78H,15-23,25-28H2,1-9H3,(H2,60,71)(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H,66,77)(H,82,83)(H2,79,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 CPD-20827 InChIKey OMHFBEQFLVSFDA-SVTOEGCSSA-J Marvin 26.1 7 2026-09-22 -CPD-20828 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1COP([O-])([O-])=O C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20828 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@H](Oc2ccc(C)cc2)[C@@H]1O C70H98CoN16O21P2 -1 Marvin 26.1 7 2026-09-22 CPD-20828 InChI InChI=1S/C60H89N11O18P2.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)86-55-50(79)51(39(87-55)28-85-90(80,81)82)89-91(83,84)88-30(2)27-67-47(78)21-22-57(7)37(23-44(64)75)54-60(10)59(9,26-46(66)77)36(17-20-43(63)74)49(71-60)32(4)53-58(8,25-45(65)76)34(15-18-41(61)72)38(68-53)24-40-56(5,6)35(16-19-42(62)73)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71,79H,15-23,25-28H2,1-10H3,(H2,61,72)(H2,62,73)(H2,63,74)(H2,64,75)(H2,65,76)(H2,66,77)(H,67,78)(H,83,84)(H2,80,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O21P2 -2 Marvin 26.1 7 2026-09-22 CPD-20828 InChIKey JODHXFLGOJGXFO-WQIXFEILSA-J Marvin 26.1 7 2026-09-22 CPD-20829 SMILE O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)n1cnc2ccccc12 C12H13N2O7P -2 Marvin 26.1 7 2026-09-22 @@ -28891,16 +28891,16 @@ CPD-20831 InChIKey VYUPJUKSTVHSQI-LPWJVIDDSA-L Marvin 26.1 7 2026-09-22 CPD-20832 SMILE COc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C C14H17N2O8P -2 Marvin 26.1 7 2026-09-22 CPD-20832 InChI InChI=1S/C14H19N2O8P/c1-7-3-9-8(4-10(7)22-2)15-6-16(9)14-13(18)12(17)11(24-14)5-23-25(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/p-2/t11-,12-,13-,14+/m1/s1 C14H17N2O8P -2 Marvin 26.1 7 2026-09-22 CPD-20832 InChIKey HBLUKSDNXBXTNX-SYQHCUMBSA-L Marvin 26.1 7 2026-09-22 -CPD-20833 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20833 SMILE [O-]P1(O[C@@H]2[C@H](O[C@H](n3c[n+](c4ccccc34)[Co-3]345([N+]6=C7[C@H]([C@@](CC(N)=O)(C)[C@]6(C)[C@@H]6N3C(=C(C)C3=[N+]4C(C([C@@H]3CCC(N)=O)(C)C)=CC3=[N+]5C(=C7C)[C@](CC(N)=O)(C)[C@@H]3CCC(N)=O)[C@]([C@H]6CC(N)=O)(C)CCC(NC[C@@H](C)O1)=O)CCC(N)=O)C[C@H]1O[C@@H](n3cnc4c(N)[nH+]cnc34)[C@H](O)[C@@H]1O)[C@@H]2O)COP(=O)([O-])[O-])=O C70H96CoN18O20P2 -1 Marvin 26.1 7 2026-09-22 CPD-20833 InChI InChI=1S/C60H86N13O17P2.C10H12N5O3.Co/c1-29(89-92(85,86)90-51-39(27-87-91(82,83)84)88-55(50(51)81)73-28-68-36-12-10-11-13-38(36)73)26-67-47(80)20-21-57(6)35(22-44(64)77)54-60(9)59(8,25-46(66)79)34(16-19-43(63)76)49(72-60)31(3)53-58(7,24-45(65)78)32(14-17-41(61)74)37(69-53)23-40-56(4,5)33(15-18-42(62)75)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,81H,14-22,24-27H2,1-9H3,(H16-,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,82,83,84,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H95CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 CPD-20833 InChIKey UKNWXSXLPJNKLP-MFEWHAKXSA-K Marvin 26.1 7 2026-09-22 -CPD-20836 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=[NH2+])[C@@](C)(CC([O-])=N)[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20836 SMILE c1(c(OC)cc2[n+]3cn(c2c1)[C@H]1O[C@@H]([C@@H](OP(O[C@@H](CNC(CC[C@]2(C)[C@H]([C@@H]4[C@@]5([N+]6=C([C@H]([C@@]5(CC(N)=O)C)CCC(N)=O)C(C)=C5[N+]7=C(C=C8[N+]9=C([C@H](C8(C)C)CCC(N)=O)C(C)=C2N4[Co-3]3679C[C@H]2O[C@@H](n3cnc4c([nH+]cnc34)N)[C@@H]([C@@H]2O)O)[C@H]([C@@]5(CC(N)=O)C)CCC(N)=O)C)CC(N)=O)=O)C)([O-])=O)[C@H]1O)COP([O-])([O-])=O)C C72H100CoN18O21P2 -1 Marvin 26.1 7 2026-09-22 CPD-20836 InChI InChI=1S/C62H90N13O18P2.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)89-11)70-28-75(39)57-52(83)53(41(91-57)27-90-94(84,85)86)93-95(87,88)92-30(2)26-69-49(82)18-19-59(7)36(21-46(66)79)56-62(10)61(9,25-48(68)81)35(14-17-45(65)78)51(74-62)32(4)55-60(8,24-47(67)80)33(12-15-43(63)76)37(71-55)23-42-58(5,6)34(13-16-44(64)77)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,83H,12-19,21,24-27H2,1-11H3,(H16-,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H98CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 CPD-20836 InChIKey MPKSXURJFBAFRB-CRNCEFDCSA-J Marvin 26.1 7 2026-09-22 CPD-20838 SMILE Cc1ccc2n(cnc2c1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C13H15N2O7P -2 Marvin 26.1 7 2026-09-22 CPD-20838 InChI InChI=1S/C13H17N2O7P/c1-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(22-13)5-21-23(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/p-2/t10-,11-,12-,13+/m1/s1 C13H15N2O7P -2 Marvin 26.1 7 2026-09-22 CPD-20838 InChIKey HGUDFQQPANTQEU-LPWJVIDDSA-L Marvin 26.1 7 2026-09-22 -CPD-20839 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20839 SMILE N1C(CC[C@@]2([C@@H](CC(=O)N)[C@H]3N4C2=C(C2=[N+]5C(C(C)(C)[C@@H]2CCC(N)=O)=CC2=[N+]6C(=C(C7=[N+]([C@@]3([C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C)[Co-3]456([n+]3c4c(ccc(C)c4)n(c3)[C@@H]3[C@H](O)[C@H](OP([O-])(=O)O[C@H](C)C1)[C@@H](COP(=O)([O-])[O-])O3)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c3nc[nH+]c(N)c3nc1)C)[C@@]([C@@H]2CCC(N)=O)(C)CC(N)=O)C)C)=O C71H98CoN18O20P2 -1 Marvin 26.1 7 2026-09-22 CPD-20839 InChI InChI=1S/C61H88N13O17P2.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(82)52(40(89-56)27-88-92(83,84)85)91-93(86,87)90-30(2)26-68-48(81)19-20-58(7)36(22-45(65)78)55-61(10)60(9,25-47(67)80)35(14-18-44(64)77)50(73-61)32(4)54-59(8,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(5,6)34(13-17-43(63)76)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H16-,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H97CoN18O20P2 -2 Marvin 26.1 7 2026-09-22 CPD-20839 InChIKey KGRQMFNNNAQFMW-RREDJJRCSA-K Marvin 26.1 7 2026-09-22 CPD-20840 SMILE Nc1ncnc2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c12 C10H13N5O4 0 Marvin 26.1 7 2026-09-22 @@ -28909,55 +28909,55 @@ CPD-20840 InChIKey UGBOLVVJCMKMDN-CRKDRTNXSA-N Marvin 26.1 7 2026-09-22 CPD-20841 SMILE OC[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n1cnc2cc(O)ccc12 C12H14N2O5 0 Marvin 26.1 7 2026-09-22 CPD-20841 InChI InChI=1S/C12H14N2O5/c15-4-9-10(17)11(18)12(19-9)14-5-13-7-3-6(16)1-2-8(7)14/h1-3,5,9-12,15-18H,4H2/t9-,10-,11-,12+/m1/s1 C12H14N2O5 0 Marvin 26.1 7 2026-09-22 CPD-20841 InChIKey CDBWLKDEQRGYQI-KKOKHZNYSA-N Marvin 26.1 7 2026-09-22 -CPD-20842 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20842 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@H](Oc2ccc(C)cc2)[C@@H]1O C70H99CoN16O18P 1 Marvin 26.1 7 2026-09-22 CPD-20842 InChI InChI=1S/C60H88N11O15P.C10H12N5O3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H97CoN16O18P -1 Marvin 26.1 7 2026-09-22 CPD-20842 InChIKey VYVYLEPQYRIAOE-WQIXFEILSA-K Marvin 26.1 7 2026-09-22 -CPD-20843 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-22 +CPD-20843 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](O)O[C@@H]1CO C53H80CoN11O15P -1 Marvin 26.1 7 2026-09-22 CPD-20843 InChI InChI=1S/C53H82N11O15P.Co/c1-24(78-80(75,76)79-44-32(23-65)77-48(74)43(44)73)22-60-40(72)16-17-50(6)30(18-37(57)69)47-53(9)52(8,21-39(59)71)29(12-15-36(56)68)42(64-53)26(3)46-51(7,20-38(58)70)27(10-13-34(54)66)31(61-46)19-33-49(4,5)28(11-14-35(55)67)41(62-33)25(2)45(50)63-47;/h19,24,27-30,32,43-44,47-48,64-65,73-74H,10-18,20-23H2,1-9H3,(H2,54,66)(H2,55,67)(H2,56,68)(H2,57,69)(H2,58,70)(H2,59,71)(H,60,72)(H,75,76);/q;+1/p-4/t24-,27-,28-,29-,30+,32-,43-,44-,47-,48+,50-,51+,52+,53+;/m1./s1 C53H78CoN11O15P -3 Marvin 26.1 7 2026-09-22 CPD-20843 InChIKey JFNUBGNBECOYSU-NHIUFCJESA-J Marvin 26.1 7 2026-09-22 -CPD-20844 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20844 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@H](Oc2ccccc2)[C@@H]1O C69H97CoN16O18P 1 Marvin 26.1 7 2026-09-22 CPD-20844 InChI InChI=1S/C59H86N11O15P.C10H12N5O3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN16O18P -1 Marvin 26.1 7 2026-09-22 CPD-20844 InChIKey MTJJDWILSSAWFJ-SVTOEGCSSA-K Marvin 26.1 7 2026-09-22 -CPD-20845 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20845 SMILE C=12[N+]3=C(C(=C4N5[Co-3]336([N+]7=C(C(C)=C8[C@@]([C@H](CCC(N)=O)C(C=1)=[N+]38)(C)CC(N)=O)[C@@H](CCC(N)=O)[C@@]([C@@]7([C@H]5[C@H](CC(=O)N)[C@]4(CCC(NC[C@@H](C)OP(O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[n+]6c3c1cccc3)(=O)[O-])=O)C)C)(CC(=O)N)C)C[C@@H]1[C@H]([C@H]([C@H](n3c4c(c([nH+]cn4)N)nc3)O1)O)O)C)[C@H](C2(C)C)CCC(N)=O C70H97CoN18O17P 1 Marvin 26.1 7 2026-09-22 CPD-20845 InChI InChI=1S/C60H85N13O14P.C10H12N5O3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O17P 0 Marvin 26.1 7 2026-09-22 CPD-20845 InChIKey LUNKJYKSGDIBGW-MFEWHAKXSA-M Marvin 26.1 7 2026-09-22 -CPD-20846 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-22 +CPD-20846 SMILE [C@H]1(C2=[N+]3[Co-3]456([N+]7=C(C(=C8N4[C@H]([C@H](CC(N)=O)[C@@]8(C)CCC(=O)NC[C@H](OP([O-])(O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+]5c5c4ccc(C)c5)=O)C)[C@]3([C@]1(CC(=O)N)C)C)C)[C@@H](CCC(=O)N)C(C7=CC1=[N+]6C([C@@](CC(=O)N)([C@@H]1CCC(=O)N)C)=C2C)(C)C)C[C@H]1O[C@@H](n2cnc3c2nc[nH+]c3N)[C@@H]([C@@H]1O)O)CCC(N)=O C71H99CoN18O17P 1 Marvin 26.1 7 2026-09-22 CPD-20846 InChI InChI=1S/C61H87N13O14P.C10H12N5O3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O17P 0 Marvin 26.1 7 2026-09-22 CPD-20846 InChIKey CECSEPNGFKYOLZ-RREDJJRCSA-M Marvin 26.1 7 2026-09-22 -CPD-20847 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20847 SMILE C[C@]1(CC(N)=O)[C@@H](C2=[N+]3[C@@]1(C)[C@@H]1N4C5=C(C)C6=[N+]7C(=CC8=[N+](C([C@@]([C@@H]8CCC(=O)N)(C)CC(N)=O)=C2C)[Co-3]347(C[C@@H]2[C@@H](O)[C@@H](O)[C@H](n3cnc4c(N)[nH+]cnc34)O2)[n+]2cn([C@@H]3[C@@H]([C@H](OP(O[C@@H](CNC(CC[C@]5(C)[C@H]1CC(=O)N)=O)C)([O-])=O)[C@@H](CO)O3)O)c1ccc(cc21)OC)C([C@@H]6CCC(=O)N)(C)C)CCC(=O)N C71H99CoN18O18P 1 Marvin 26.1 7 2026-09-22 CPD-20847 InChI InChI=1S/C61H87N13O15P.C10H12N5O3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;4-,6-,7-,10-;/m11./s1 C71H98CoN18O18P 0 Marvin 26.1 7 2026-09-22 CPD-20847 InChIKey ULNOJZZUUQQIFI-AQBUFCLLSA-M Marvin 26.1 7 2026-09-22 -CPD-20848 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-22 +CPD-20848 SMILE O1[C@@H]2[C@@H](CO)O[C@H](n3c4c([n+]([Co-3]567([N+]8=C9[C@@H](CCC(N)=O)C(C)(C)C8=CC8=[N+]5C([C@]([C@@H]8CCC(N)=O)(CC(N)=O)C)=C(C5=[N+]6[C@]([C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)([C@@H]5N7C([C@@](CCC(NC[C@H](OP1([O-])=O)C)=O)(C)[C@H]5CC(N)=O)=C9C)C)C)C[C@@H]1[C@H]([C@H]([C@H](n5cnc6c5nc[nH+]c6N)O1)O)O)c3)cc(OC)c(c4)C)[C@@H]2O C72H101CoN18O18P 1 Marvin 26.1 7 2026-09-22 CPD-20848 InChI InChI=1S/C62H89N13O15P.C10H12N5O3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-2/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 C72H99CoN18O18P -1 Marvin 26.1 7 2026-09-22 CPD-20848 InChIKey VMIYVLGGGJPADL-CRNCEFDCSA-L Marvin 26.1 7 2026-09-22 -CPD-20849 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-22 +CPD-20849 SMILE C(CC(=O)N)[C@H]1[C@@](C)([C@]2([N+]3=C1C(C)=C1[N+]4=C(C=C5[N+]6=C([C@@H](CCC(=O)N)C5(C)C)C(=C5N7[Co-3]346([n+]3cn(c4ccc(cc34)O)[C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@@H](CNC(CC[C@@]5([C@@H](CC(=O)N)[C@H]27)C)=O)C)[C@H]3O)C[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c(N)[nH+]cnc23)C)[C@@H](CCC(=O)N)[C@]1(C)CC(N)=O)C)CC(=O)N C70H97CoN18O18P 1 Marvin 26.1 7 2026-09-22 CPD-20849 InChI InChI=1S/C60H86N13O15P.C10H12N5O3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H96CoN18O18P 0 Marvin 26.1 7 2026-09-22 CPD-20849 InChIKey JPJSTPJZOJKNFM-KHWGXDHISA-L Marvin 26.1 7 2026-09-22 CPD-20851 SMILE Cc1nc2n(cnc2c(N)[nH+]1)[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C11H15N5O7P -1 Marvin 26.1 7 2026-09-22 CPD-20851 InChI InChI=1S/C11H16N5O7P/c1-4-14-9(12)6-10(15-4)16(3-13-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3,5,7-8,11,17-18H,2H2,1H3,(H2,12,14,15)(H2,19,20,21)/p-1/t5-,7-,8-,11+/m1/s1 C11H15N5O7P -1 Marvin 26.1 7 2026-09-22 CPD-20851 InChIKey DEYSCYWEHGTTSA-FCKMSMMTSA-M Marvin 26.1 7 2026-09-22 -CPD-20852 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20852 SMILE C1(=C2[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C3=[N+]2[Co-3]245([N+]6=C(C(=C7N2[C@H]([C@@H]([C@]7(C)CCC(NC[C@H](OP(O[C@H]2[C@H]([C@H](O[C@@H]2COP([O-])([O-])=O)n2c7c([n+]4c2)nc(C)nc7N)O)(=O)[O-])C)=O)CC(N)=O)[C@@]2([N+]5=C1[C@@H](CCC(=O)N)[C@@]2(CC(=O)N)C)C)C)[C@H](C(C6=C3)(C)C)CCC(=O)N)C[C@@H]1[C@H]([C@@H](O)[C@@H](O1)n1cnc2c([nH+]cnc12)N)O)C C69H97CoN21O20P2 -1 Marvin 26.1 7 2026-09-22 CPD-20852 InChI InChI=1S/C59H87N16O17P2.C10H12N5O3.Co/c1-26(91-94(87,88)92-48-35(24-89-93(84,85)86)90-54(47(48)83)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(82)17-18-56(7)33(19-40(63)79)51-59(10)58(9,22-42(65)81)32(13-16-39(62)78)45(74-59)28(3)50-57(8,21-41(64)80)30(11-14-37(60)76)34(71-50)20-36-55(5,6)31(12-15-38(61)77)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,83H,11-19,21-24H2,1-10H3,(H18-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-4/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H95CoN21O20P2 -3 Marvin 26.1 7 2026-09-22 CPD-20852 InChIKey SJPCDHUGYSLZCZ-YOIGBNESSA-J Marvin 26.1 7 2026-09-22 -CPD-20853 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20853 SMILE C12=[N+]3[C@]([C@@](CC(=O)N)([C@@H]1CCC(=O)N)C)([C@H]1[C@@H]([C@]4(C5=C(C)C6=[N+]7[Co-3]3([N+]3=C([C@@H](CCC(=O)N)[C@](CC(=O)N)(C3=C2C)C)C=C7C(C)(C)[C@@H]6CCC(=O)N)([n+]2c3c(n([C@@H]6[C@H](O)[C@@H]([C@H](O6)CO)OP([O-])(=O)O[C@H](C)CNC(CC4)=O)c2)c(N)nc(C)n3)(N15)C[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1c2c(c([nH+]cn2)N)nc1)C)CC(=O)N)C C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-20853 InChI InChI=1S/C59H86N16O14P.C10H12N5O3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t26-,30-,31-,32-,33+,35-,47-,48-,51-,54+,56+,57+,58+,59+;4-,6-,7-,10-;/m11./s1 C69H98CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-20853 InChIKey LLVPHUMSGWJXON-YOIGBNESSA-N Marvin 26.1 7 2026-09-22 -CPD-20854 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-22 +CPD-20854 SMILE [N+]12=C3C=C4C([C@@H](C5=[N+]4[Co-3]114([N+]6=C([C@H]([C@](CC(N)=O)([C@@]6([C@H]6[C@@H]([C@](CCC(NC[C@H](OP(O[C@H]7[C@H]([C@H](O[C@@H]7COP([O-])([O-])=O)n7c8c([n+]1c7)cc(cc8)O)O)([O-])=O)C)=O)(C)C(N46)=C5C)CC(N)=O)C)C)CCC(N)=O)C(C)=C2[C@@](CC(N)=O)([C@@H]3CCC(N)=O)C)C)CCC(N)=O)(C)C C61H86CoN13O18P2 -2 Marvin 26.1 7 2026-09-22 CPD-20854 InChI InChI=1S/C60H87N13O18P2.CH3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);1H3;/q;;+2/p-6/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN13O18P2 -4 Marvin 26.1 7 2026-09-22 CPD-20854 InChIKey IZRURGIIFPXLHV-CXCINMATSA-H Marvin 26.1 7 2026-09-22 -CPD-20855 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 +CPD-20855 SMILE C1(C)=C2[C@@]3(CCC(NC[C@H](OP(O[C@@H]4[C@H](O[C@H](n5c6c([n+](c5)[Co-3]578([N+]9=C1[C@H](C(C)(C)C9=CC1=[N+]5C(=C(C)C5=[N+]7[C@@]([C@](CC(N)=O)(C)[C@@H]5CCC(N)=O)(C)[C@@H]([C@@H]3CC(N)=O)N28)[C@](CC(N)=O)(C)[C@@H]1CCC(N)=O)CCC(N)=O)C[C@H]1O[C@@H](n2cnc3c([nH+]cnc23)N)[C@@H]([C@@H]1O)O)cc(cc6)[O-])[C@@H]4O)COP([O-])([O-])=O)([O-])=O)C)=O)C C70H95CoN18O21P2 -2 Marvin 26.1 7 2026-09-22 CPD-20855 InChI InChI=1S/C60H87N13O18P2.C10H12N5O3.Co/c1-28(90-93(86,87)91-51-39(26-88-92(83,84)85)89-55(50(51)82)73-27-68-37-20-31(74)10-14-38(37)73)25-67-47(81)18-19-57(6)35(21-44(64)78)54-60(9)59(8,24-46(66)80)34(13-17-43(63)77)49(72-60)30(3)53-58(7,23-45(65)79)32(11-15-41(61)75)36(69-53)22-40-56(4,5)33(12-16-42(62)76)48(70-40)29(2)52(57)71-54;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h10,14,20,22,27-28,32-35,39,50-51,54-55,82H,11-13,15-19,21,23-26H2,1-9H3,(H18,61,62,63,64,65,66,67,69,70,71,72,74,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;4-,6-,7-,10-;/m11./s1 C70H94CoN18O21P2 -3 Marvin 26.1 7 2026-09-22 CPD-20855 InChIKey PAQVRHOJPMQAHE-KHWGXDHISA-I Marvin 26.1 7 2026-09-22 -CPD-20856 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.C[C@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](COP([O-])([O-])=O)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-22 +CPD-20856 SMILE [C@@]12(CCC(=O)NC[C@@H](C)OP(=O)(O[C@@H]3[C@H](O[C@@H]([C@@H]3O)n3c[n+]([Co-3]456([N+]7=C8[C@H](C(C)(C)C7=CC7=[N+]4C([C@](C)([C@@H]7CCC(=O)N)CC(=O)N)=C(C4=[N+]5[C@@]([C@@H]([C@@H]1CC(N)=O)N6C2=C8C)([C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)C)C)CCC(=O)N)C[C@H]1O[C@@H](n2cnc4c(N)[nH+]cnc24)[C@H](O)[C@@H]1O)c1c3c(N)ncn1)COP(=O)([O-])[O-])[O-])C C68H95CoN21O20P2 -1 Marvin 26.1 7 2026-09-22 CPD-20856 InChI InChI=1S/C58H85N16O17P2.C10H12N5O3.Co/c1-26(90-93(86,87)91-47-34(23-88-92(83,84)85)89-53(46(47)82)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(81)16-17-55(6)32(18-39(62)78)50-58(9)57(8,21-41(64)80)31(12-15-38(61)77)44(73-58)28(3)49-56(7,20-40(63)79)29(10-13-36(59)75)33(70-49)19-35-54(4,5)30(11-14-37(60)76)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,29-32,34,46-47,50,53,82H,10-18,20-23H2,1-9H3,(H18-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/p-3/t26-,29-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 C68H94CoN21O20P2 -2 Marvin 26.1 7 2026-09-22 CPD-20856 InChIKey JULSWJOYBYWVFT-YWTHVLOYSA-K Marvin 26.1 7 2026-09-22 CPD-20857 SMILE COc1ccc(cc1OC)C([O-])=O C9H9O4 -1 Marvin 26.1 7 2026-09-22 CPD-20857 InChI InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)/p-1 C9H9O4 -1 Marvin 26.1 7 2026-09-22 CPD-20857 InChIKey DAUAQNGYDSHRET-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-20858 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20858 SMILE C1=C2[N+]3=C([C@H](C2(C)C)CCC(N)=O)C(=C2N4[C@@H]5[C@@H]([C@]2(C)CCC(=O)NC[C@H](C)OP([O-])(=O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]2O)n2c6c(ncnc6[n+]([Co-3]343(C#N)[N+]4=C1[C@H]([C@](C4=C(C1=[N+]3[C@]5(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)C)(C)CC(N)=O)CCC(N)=O)c2)N)CC(N)=O)C C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20858 InChI InChI=1S/C58H84N16O14P.CN.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-2;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H83CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20858 InChIKey GGHKZKUFWMBLNN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-22 -CPD-20859 SMILE [Co++].[C]#N.C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20859 SMILE n1c(C)nc(c2n3[C@@H]4[C@@H]([C@@H]([C@@H](CO)O4)OP([O-])(=O)O[C@@H](C)CNC(=O)CC[C@]4([C@H]([C@H]5N6C4=C(C4=[N+]7C(C([C@@H]4CCC(N)=O)(C)C)=CC4=[N+]8C(=C(C9=[N+]([C@]5(C)[C@@]([C@@H]9CCC(N)=O)(C)CC(N)=O)[Co-3]678(C#N)[n+](c12)c3)C)[C@@]([C@@H]4CCC(N)=O)(C)CC(N)=O)C)CC(N)=O)C)O)N C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20859 InChI InChI=1S/C59H86N16O14P.CN.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;1-2;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H85CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20859 InChIKey WUHMWAHAUMIQTE-ILVYBXTFSA-M Marvin 26.1 7 2026-09-22 CPD-20861 SMILE CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C38H76NO8P 0 Marvin 26.1 7 2026-09-22 @@ -28966,7 +28966,7 @@ CPD-20861 InChIKey UIXXHROAQSBBOV-PSXMRANNSA-N Marvin 26.1 7 2026-09-22 CPD-20862 SMILE CCCCCCCCCCCCCCCCS(F)(=O)=O C16H33FO2S 0 Marvin 26.1 7 2026-09-22 CPD-20862 InChI InChI=1S/C16H33FO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(17,18)19/h2-16H2,1H3 C16H33FO2S 0 Marvin 26.1 7 2026-09-22 CPD-20862 InChIKey QIVFMUVBIHIZAM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-20863 SMILE [Co++].[C]#N.COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20863 SMILE c1c(c(cc2[n+]3[Co-3]456(C#N)N7[C@@H]8[C@@H]([C@@](C7=C(C7=[N+]4C(C([C@@H]7CCC(N)=O)(C)C)=CC4=[N+]5C(=C(C5=[N+]6[C@]8(C)[C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C)[C@@]([C@@H]4CCC(N)=O)(C)CC(N)=O)C)(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@H]([C@@H](n(c12)c3)O[C@@H]4CO)O)CC(N)=O)OC)C C63H88CoN14O15P 0 Marvin 26.1 7 2026-09-22 CPD-20863 InChI InChI=1S/C62H89N13O15P.CN.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;1-2;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H86CoN14O15P -2 Marvin 26.1 7 2026-09-22 CPD-20863 InChIKey KVXLMDIJVIXPRO-WGSTWQSBSA-K Marvin 26.1 7 2026-09-22 CPD-20864 SMILE CS(=O)c1nc(N)c2ncnc2[nH]1 C6H7N5OS 0 Marvin 26.1 7 2026-09-22 @@ -28981,52 +28981,52 @@ CPD-20866 InChIKey IVUOMFWNDGNLBJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-20867 SMILE [O-]C(=O)[C@@H]1CC[NH2+]1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 CPD-20867 InChI InChI=1S/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1 C4H7NO2 0 Marvin 26.1 7 2026-09-22 CPD-20867 InChIKey IADUEWIQBXOCDZ-VKHMYHEASA-N Marvin 26.1 7 2026-09-22 -CPD-20868 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20868 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H87CoN11O15P 0 Marvin 26.1 7 2026-09-22 CPD-20868 InChI InChI=1S/C59H86N11O15P.CH3.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);1H3;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H85CoN11O15P -2 Marvin 26.1 7 2026-09-22 CPD-20868 InChIKey VMQKEGLEIGBZED-NSXVPDJBSA-J Marvin 26.1 7 2026-09-22 -CPD-20869 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20869 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C#N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1CO C60H84CoN12O15P 0 Marvin 26.1 7 2026-09-22 CPD-20869 InChI InChI=1S/C59H86N11O15P.CN.Co/c1-29(84-86(80,81)85-50-38(28-71)83-54(49(50)79)82-32-13-11-10-12-14-32)27-66-46(78)21-22-56(6)36(23-43(63)75)53-59(9)58(8,26-45(65)77)35(17-20-42(62)74)48(70-59)31(3)52-57(7,25-44(64)76)33(15-18-40(60)72)37(67-52)24-39-55(4,5)34(16-19-41(61)73)47(68-39)30(2)51(56)69-53;1-2;/h10-14,24,29,33-36,38,49-50,53-54,70-71,79H,15-23,25-28H2,1-9H3,(H2,60,72)(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H,66,78)(H,80,81);;/q;;+2/p-4/t29-,33-,34-,35-,36+,38-,49-,50-,53-,54+,56-,57+,58+,59+;;/m1../s1 C60H82CoN12O15P -2 Marvin 26.1 7 2026-09-22 CPD-20869 InChIKey VHJOYZLTPLJIFZ-NSXVPDJBSA-J Marvin 26.1 7 2026-09-22 -CPD-20870 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20870 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H89CoN11O15P 0 Marvin 26.1 7 2026-09-22 CPD-20870 InChI InChI=1S/C60H88N11O15P.CH3.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);1H3;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H87CoN11O15P -2 Marvin 26.1 7 2026-09-22 CPD-20870 InChIKey RWYRVZXQISUXFP-TWJOIROISA-J Marvin 26.1 7 2026-09-22 -CPD-20871 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20871 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C#N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@H]1[C@@H](O)[C@@H](Oc2ccc(C)cc2)O[C@@H]1CO C61H86CoN12O15P 0 Marvin 26.1 7 2026-09-22 CPD-20871 InChI InChI=1S/C60H88N11O15P.CN.Co/c1-29-11-13-33(14-12-29)83-55-50(80)51(39(28-72)84-55)86-87(81,82)85-30(2)27-67-47(79)21-22-57(7)37(23-44(64)76)54-60(10)59(9,26-46(66)78)36(17-20-43(63)75)49(71-60)32(4)53-58(8,25-45(65)77)34(15-18-41(61)73)38(68-53)24-40-56(5,6)35(16-19-42(62)74)48(69-40)31(3)52(57)70-54;1-2;/h11-14,24,30,34-37,39,50-51,54-55,71-72,80H,15-23,25-28H2,1-10H3,(H2,61,73)(H2,62,74)(H2,63,75)(H2,64,76)(H2,65,77)(H2,66,78)(H,67,79)(H,81,82);;/q;;+2/p-4/t30-,34-,35-,36-,37+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H84CoN12O15P -2 Marvin 26.1 7 2026-09-22 CPD-20871 InChIKey IOTYVLQBMOQWFM-TWJOIROISA-J Marvin 26.1 7 2026-09-22 -CPD-20872 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc[nH+]c(N)c12 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20872 SMILE NC(=O)CC[C@@H]1C2=[N+]3[Co-3]456([N+]7=C([C@H](C(C)(C)C7=C2)CCC(N)=O)C(C)=C2N4[C@H]([C@@H]([C@@]2(CCC(NC[C@H](C)OP(=O)(O[C@H]2[C@H]([C@@H](n4c7c(ncnc7N)[n+]5c4)O[C@@H]2CO)O)[O-])=O)C)CC(N)=O)[C@]2([C@@](CC(N)=O)([C@@H](C(=[N+]62)C(C)=C3[C@]1(CC(N)=O)C)CCC(N)=O)C)C)C C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-22 CPD-20872 InChI InChI=1S/C58H84N16O14P.CH3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;;/h19,24-26,29-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H16-,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-1/t26-,29+,30+,31+,32-,34+,46+,47+,50+,53-,55-,56-,57-,58-;;/m0../s1 C59H86CoN16O14P 0 Marvin 26.1 7 2026-09-22 CPD-20872 InChIKey HOLPVAXPKZRZPN-CGLFAOQXSA-M Marvin 26.1 7 2026-09-22 -CPD-20873 SMILE [CH3].[Co++].C[C@@H](CN=C([O-])CC[C@@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2nc(C)[nH+]c(N)c12 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20873 SMILE [Co-3]1234([N+]5=C6C=C7C(C)(C)[C@H](CCC(=O)N)C(C(C)=C8N1[C@H]([C@H](CC(N)=O)[C@@]8(CCC(=O)NC[C@H](C)OP(=O)(O[C@H]1[C@H]([C@@H](n8c9c(N)nc(nc9[n+]2c8)C)O[C@@H]1CO)O)[O-])C)[C@@]1(C)[C@](C)([C@@H](C(C(C)=C5[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)=[N+]31)CCC(=O)N)CC(=O)N)=[N+]47)C C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-22 CPD-20873 InChI InChI=1S/C59H86N16O14P.CH3.Co/c1-26(88-90(85,86)89-48-35(24-76)87-54(47(48)84)75-25-68-53-46(75)52(66)69-29(4)70-53)23-67-43(83)17-18-56(7)33(19-40(63)80)51-59(10)58(9,22-42(65)82)32(13-16-39(62)79)45(74-59)28(3)50-57(8,21-41(64)81)30(11-14-37(60)77)34(71-50)20-36-55(5,6)31(12-15-38(61)78)44(72-36)27(2)49(56)73-51;;/h20,25-26,30-33,35,47-48,51,54,76,84H,11-19,21-24H2,1-10H3,(H16-,60,61,62,63,64,65,66,67,69,70,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-1/t26-,30+,31+,32+,33-,35+,47+,48+,51+,54-,56-,57-,58-,59-;;/m0../s1 C60H88CoN16O14P 0 Marvin 26.1 7 2026-09-22 CPD-20873 InChIKey CRCUSYZBGNYWOU-ILVYBXTFSA-M Marvin 26.1 7 2026-09-22 -CPD-20874 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20874 SMILE O=P1([O-])O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]2O)n2c3c([n+]([Co-3]456([N+]7=C8[C@@H](CCC(N)=O)C(C7=CC7=[N+]4C([C@](C)([C@@H]7CCC(N)=O)CC(N)=O)=C(C4=[N+]5[C@@](C)([C@H]5[C@H](CC(N)=O)[C@](C)(C(N65)=C8C)CCC(NC[C@H](O1)C)=O)[C@](C)([C@@H]4CCC(N)=O)CC(N)=O)C)(C)C)C)c2)cccc3 C61H87CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-20874 InChI InChI=1S/C60H85N13O14P.CH3.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);1H3;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O14P -1 Marvin 26.1 7 2026-09-22 CPD-20874 InChIKey ZKKRGSNTFFUNFP-GTPYGKMOSA-L Marvin 26.1 7 2026-09-22 -CPD-20875 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2ccccc12 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20875 SMILE [C@H]12N3C4=C(C5=[N+]6C(C(C)(C)[C@@H]5CCC(N)=O)=CC5=[N+]7C(=C(C8=[N+]([C@@]1([C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)C)[Co-3]367([n+]1c3c(n(c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@H]2CC(N)=O)[C@H]1O)cccc3)C#N)C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C C61H84CoN14O14P 0 Marvin 26.1 7 2026-09-22 CPD-20875 InChI InChI=1S/C60H85N13O14P.CN.Co/c1-29(86-88(83,84)87-51-39(27-74)85-55(50(51)82)73-28-68-36-12-10-11-13-38(36)73)26-67-47(81)20-21-57(6)35(22-44(64)78)54-60(9)59(8,25-46(66)80)34(16-19-43(63)77)49(72-60)31(3)53-58(7,24-45(65)79)32(14-17-41(61)75)37(69-53)23-40-56(4,5)33(15-18-42(62)76)48(70-40)30(2)52(57)71-54;1-2;/h10-13,23,28-29,32-35,39,50-51,54-55,74,82H,14-22,24-27H2,1-9H3,(H14-,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-2/t29-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O14P -1 Marvin 26.1 7 2026-09-22 CPD-20875 InChIKey WRDONXIDJGIKJX-GTPYGKMOSA-L Marvin 26.1 7 2026-09-22 -CPD-20876 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20876 SMILE C1=C2[N+]3=C([C@H](C2(C)C)CCC(N)=O)C(=C2N4[C@@H]5[C@@H]([C@@]2(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]2[C@H]([C@@H](n6c7ccc(cc7[n+]([Co-3]343(C#N)[N+]4=C1[C@H]([C@](C4=C(C1=[N+]3[C@]5(C)[C@@]([C@@H]1CCC(N)=O)(C)CC(N)=O)C)(C)CC(N)=O)CCC(N)=O)c6)O)O[C@@H]2CO)O)CC(N)=O)C C61H84CoN14O15P 0 Marvin 26.1 7 2026-09-22 CPD-20876 InChI InChI=1S/C60H86N13O15P.CN.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;1-2;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H83CoN14O15P -1 Marvin 26.1 7 2026-09-22 CPD-20876 InChIKey XYDPGFKGPKMZPQ-CXCINMATSA-K Marvin 26.1 7 2026-09-22 -CPD-20877 SMILE [CH3].[Co++].COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20877 SMILE [N+]1=2C3=C(C4=[N+]5[Co-3]116(N7[C@H]([C@H](CC(N)=O)[C@](CCC(=O)NC[C@@H](C)OP([O-])(O[C@@H]8[C@H](O[C@H](n9c%10ccc(cc%10[n+]1c9)OC)[C@@H]8O)CO)=O)(C)C7=C(C1=[N+]6C(C(C)(C)[C@@H]1CCC(N)=O)=CC=2[C@@H](CCC(N)=O)[C@@]3(CC(=O)N)C)C)[C@]5([C@@](C)(CC(=O)N)[C@@H]4CCC(N)=O)C)C)C C62H89CoN13O15P 0 Marvin 26.1 7 2026-09-22 CPD-20877 InChI InChI=1S/C61H87N13O15P.CH3.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O15P -1 Marvin 26.1 7 2026-09-22 CPD-20877 InChIKey JTYYJZZGBHUHMS-STRHOJQKSA-L Marvin 26.1 7 2026-09-22 -CPD-20878 SMILE [Co++].[C]#N.COc1ccc2[n+](c[n-]c2c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]2(C)[C@@H](CC([O-])=[NH2+])[C@H]3N=C2C(C)=C2[NH+]=C(C=C4[NH+]=C(C(C)=C5N[C@]3(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)C(C)(C)[C@@H]2CCC([O-])=N)[C@H]1O C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-22 +CPD-20878 SMILE NC(=O)C[C@@]1([C@]2([N+]3=C([C@H]1CCC(=O)N)C(=C1[N+]4=C(C=C5[N+]6=C([C@H](C5(C)C)CCC(=O)N)C(=C5[C@@]7(CCC(=O)NC[C@H](OP([O-])(=O)O[C@H]8[C@@H](O)[C@@H](n9c%10c([n+]([Co-3]346(C#N)N5[C@@H]2[C@@H]7CC(=O)N)c9)cc(OC)cc%10)O[C@@H]8CO)C)C)C)[C@H]([C@@]1(CC(=O)N)C)CCC(=O)N)C)C)C C62H86CoN14O15P 0 Marvin 26.1 7 2026-09-22 CPD-20878 InChI InChI=1S/C61H87N13O15P.CN.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;1-2;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O15P -1 Marvin 26.1 7 2026-09-22 CPD-20878 InChIKey WSIGRWVHZYNOKW-STRHOJQKSA-L Marvin 26.1 7 2026-09-22 -CPD-20879 SMILE [CH3].[Co++].COc1cc2[n-]c[n+]([C@H]3O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CN=C([O-])CC[C@]4(C)[C@@H](CC([O-])=N)[C@H]5N=C4C(C)=C4[NH+]=C(C=C6[NH+]=C(C(C)=C7N[C@]5(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]7CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]6CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@H]3O)c2cc1C C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-22 +CPD-20879 SMILE C1(C)=C2[C@@]3(CCC(NC[C@H](OP(O[C@H]4[C@H]([C@@H](n5c6c([n+](c5)[Co-3]578([N+]9=C1[C@H](C(C)(C)C9=CC1=[N+]5C(=C(C)C5=[N+]7[C@]([C@@](CC(N)=O)([C@@H]5CCC(N)=O)C)([C@@H]([C@@H]3CC(N)=O)N28)C)[C@@](CC(N)=O)([C@@H]1CCC(N)=O)C)CCC(N)=O)C)cc(c(c6)C)OC)O[C@@H]4CO)O)([O-])=O)C)=O)C C63H91CoN13O15P 0 Marvin 26.1 7 2026-09-22 CPD-20879 InChI InChI=1S/C62H89N13O15P.CH3.Co/c1-29-20-39-38(22-40(29)87-11)70-28-75(39)57-52(84)53(41(27-76)88-57)90-91(85,86)89-30(2)26-69-49(83)18-19-59(7)36(21-46(66)80)56-62(10)61(9,25-48(68)82)35(14-17-45(65)79)51(74-62)32(4)55-60(8,24-47(67)81)33(12-15-43(63)77)37(71-55)23-42-58(5,6)34(13-16-44(64)78)50(72-42)31(3)54(59)73-56;;/h20,22-23,28,30,33-36,41,52-53,56-57,76,84H,12-19,21,24-27H2,1-11H3,(H14-,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q-1;;+2/p-3/t30-,33-,34-,35-,36+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H89CoN13O15P -2 Marvin 26.1 7 2026-09-22 CPD-20879 InChIKey JUPNDSZDOQWJNF-WGSTWQSBSA-K Marvin 26.1 7 2026-09-22 -CPD-20880 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20880 SMILE [C@@]12([C@@]([C@H](CCC(=O)N)C3=[N+]1[Co-3]145([n+]6cn([C@H]7O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC[C@@]8([C@@H](CC(N)=O)[C@H]2N1C8=C(C)C1=[N+]4C(C([C@@H]1CCC(=O)N)(C)C)=CC1=[N+]5C(=C3C)[C@@]([C@@H]1CCC(=O)N)(C)CC(N)=O)C)[C@H]7O)c1ccc(C)cc61)C)(C)CC(=O)N)C C62H89CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-20880 InChI InChI=1S/C61H87N13O14P.CH3.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);1H3;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H88CoN13O14P -1 Marvin 26.1 7 2026-09-22 CPD-20880 InChIKey RREWAHGIEXPUMP-CEHJMQLYSA-L Marvin 26.1 7 2026-09-22 -CPD-20881 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(C)ccc12 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-22 +CPD-20881 SMILE [C@H]1([C@H]2[C@@H](CO)O[C@@H]1n1c3c([n+]([Co-3]456(N7[C@@H]8[C@@H]([C@@](C7=C(C7=[N+]4C(C([C@@H]7CCC(N)=O)(C)C)=CC4=[N+]5C(=C(C5=[N+]6[C@@]8([C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C)C)[C@@]([C@@H]4CCC(N)=O)(C)CC(N)=O)C)(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O2)CC(N)=O)C#N)c1)cc(C)cc3)O C62H86CoN14O14P 0 Marvin 26.1 7 2026-09-22 CPD-20881 InChI InChI=1S/C61H87N13O14P.CN.Co/c1-29-11-15-39-38(21-29)69-28-74(39)56-51(83)52(40(27-75)86-56)88-89(84,85)87-30(2)26-68-48(82)19-20-58(7)36(22-45(65)79)55-61(10)60(9,25-47(67)81)35(14-18-44(64)78)50(73-61)32(4)54-59(8,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(5,6)34(13-17-43(63)77)49(71-41)31(3)53(58)72-55;1-2;/h11,15,21,23,28,30,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H14-,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);;/q-1;;+2/p-2/t30-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;;/m1../s1 C62H85CoN14O14P -1 Marvin 26.1 7 2026-09-22 CPD-20881 InChIKey FSXWWDHPUHUJDL-CEHJMQLYSA-L Marvin 26.1 7 2026-09-22 -CPD-20882 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-22 +CPD-20882 SMILE C(N)(=O)CC[C@@H]1C2=[N+]3[Co-3]456(N7[C@H]([C@@H]([C@](C7=C(C)C7=[N+]4C(=C2)C(C)(C)[C@@H]7CCC(N)=O)(C)CCC(=O)NCCOP([O-])(=O)O[C@@H]2[C@H](O[C@H](n4c[n+]5c5ncnc(N)c45)[C@@H]2O)CO)CC(N)=O)[C@]2([C@]([C@@H](C(=[N+]62)C(=C3[C@]1(CC(N)=O)C)C)CCC(N)=O)(CC(N)=O)C)C)C[C@H]1O[C@@H](n2c3c(c(N)[nH+]cn3)nc2)[C@H](O)[C@@H]1O C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-20882 InChI InChI=1S/C57H82N16O14P.C10H12N5O3.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q-1;;+2/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;4-,6-,7-,10-;/m11./s1 C67H94CoN21O17P 1 Marvin 26.1 7 2026-09-22 CPD-20882 InChIKey HQILSORYIVBSAY-ACTJQWGKSA-N Marvin 26.1 7 2026-09-22 -CPD-20883 SMILE [Co++].[C]#N.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=[NH2+])[C@@H]5CCC([O-])=N)C(C)(C)[C@@H]4CCC([O-])=N)[C@@](C)(CCC([O-])=NCCOP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c4nc[nH+]c(N)c14)[C@H]3CC([O-])=[NH2+])[C@@](C)(CC([O-])=[NH2+])[C@@H]2CCC([O-])=N C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-22 +CPD-20883 SMILE n1c2[n+]3[Co-3]456(C#N)N7[C@@H]8[C@@H]([C@](C7=C(C7=[N+]4C(C([C@@H]7CCC(N)=O)(C)C)=CC4=[N+]5C(=C(C5=[N+]6[C@@]8([C@@]([C@@H]5CCC(N)=O)(C)CC(N)=O)C)C)[C@@]([C@@H]4CCC(N)=O)(C)CC(N)=O)C)(C)CCC(=O)NCCOP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n(c2c(N)nc1)c3)CC(N)=O C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20883 InChI InChI=1S/C57H82N16O14P.CN.Co/c1-26-42-29(10-13-36(59)76)53(3,4)34(70-42)20-32-28(9-12-35(58)75)55(6,21-39(62)79)48(69-32)27(2)43-30(11-14-37(60)77)56(7,22-40(63)80)57(8,72-43)49-31(19-38(61)78)54(5,47(26)71-49)16-15-41(81)65-17-18-85-88(83,84)87-46-33(23-74)86-52(45(46)82)73-25-68-51-44(73)50(64)66-24-67-51;1-2;/h20,24-25,28-31,33,45-46,49,52,74,82H,9-19,21-23H2,1-8H3,(H16-,58,59,60,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,83,84);;/q-1;;+2/p-1/t28-,29-,30-,31+,33-,45-,46-,49-,52+,54+,55+,56+,57+;;/m1../s1 C58H81CoN17O14P 0 Marvin 26.1 7 2026-09-22 CPD-20883 InChIKey OQJBFISQMPWKQK-NIVBTRTNSA-M Marvin 26.1 7 2026-09-22 CPD-20884 SMILE CSc1nc(N)c2ncnc2[nH]1 C6H7N5S 0 Marvin 26.1 7 2026-09-22 @@ -29077,7 +29077,7 @@ CPD-20900 InChIKey CYDRXTMLKJDRQH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-20901 SMILE [Cl-].CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 CPD-20901 InChI InChI=1S/C28H31N2O3.ClH/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;/h9-16,29-30H,6-8H2,1-5H3;1H/q+1;/p-1 C28H31ClN2O3 0 Marvin 26.1 7 2026-09-22 CPD-20901 InChIKey XFKVYXCRNATCOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-20903 SMILE [Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-20903 SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H72CoN11O8 1 Marvin 26.1 7 2026-09-22 CPD-20903 InChI InChI=1S/C48H73N11O8.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);/q;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;/m1./s1 C48H70CoN11O8 -1 Marvin 26.1 7 2026-09-22 CPD-20903 InChIKey XPXNVUGKNFNAEQ-JFYQDRLCSA-K Marvin 26.1 7 2026-09-22 CPD-20904 SMILE [*].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2cc(C)c(C)cc12 C62H88CoN13O14PR 0 Marvin 26.1 7 2026-09-22 @@ -29781,16 +29781,16 @@ CPD-21191 InChIKey QIUCPFHXTGGAAU-NKSKIHTISA-N Marvin 26.1 7 2026-09-22 CPD-21192 SMILE [NH3+][C@@H](CCC([O-])=N[C@@H](CSc1cc(Cl)nc(n1)-c1ccccc1)C([O-])=NCC([O-])=O)C([O-])=O C20H19ClN5O6S -3 Marvin 26.1 7 2026-09-22 CPD-21192 InChI InChI=1S/C20H22ClN5O6S/c21-14-8-16(26-18(25-14)11-4-2-1-3-5-11)33-10-13(19(30)23-9-17(28)29)24-15(27)7-6-12(22)20(31)32/h1-5,8,12-13H,6-7,9-10,22H2,(H,23,30)(H,24,27)(H,28,29)(H,31,32)/p-3/t12-,13-/m0/s1 C20H19ClN5O6S -3 Marvin 26.1 7 2026-09-22 CPD-21192 InChIKey ORMLEFSJTSCINS-STQMWFEESA-K Marvin 26.1 7 2026-09-22 -CPD-21193 SMILE [CH3].[Hg+] CH3Hg 1 Marvin 26.1 7 2026-09-22 +CPD-21193 SMILE C[Hg+] CH3Hg 1 Marvin 26.1 7 2026-09-22 CPD-21193 InChI InChI=1S/CH3.Hg/h1H3;/q;+1 CH3Hg 1 Marvin 26.1 7 2026-09-22 CPD-21193 InChIKey DBUXSCUEGJMZAE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-21194 SMILE [CH3].[Hg+].[NH3+][C@@H](CCC([O-])=N[C@@H](CS)C([O-])=NCC([O-])=O)C([O-])=O C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-22 +CPD-21194 SMILE C[Hg]SC[C@H](NC(=O)CC[C@H]([NH3+])C([O-])=O)C(=O)NCC([O-])=O C11H18HgN3O6S -1 Marvin 26.1 7 2026-09-22 CPD-21194 InChI InChI=1S/C10H17N3O6S.CH3.Hg/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);1H3;/q;;+1/p-3/t5-,6-;;/m0../s1 C11H17HgN3O6S -2 Marvin 26.1 7 2026-09-22 CPD-21194 InChIKey GHPLIWIVVQUFQJ-USPAICOZSA-K Marvin 26.1 7 2026-09-22 -CPD-21195 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=NCC([O-])=O C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-22 +CPD-21195 SMILE C[Hg]SC[C@H]([NH3+])C(=O)NCC([O-])=O C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-22 CPD-21195 InChI InChI=1S/C5H10N2O3S.CH3.Hg/c6-3(2-11)5(10)7-1-4(8)9;;/h3,11H,1-2,6H2,(H,7,10)(H,8,9);1H3;/q;;+1/p-1/t3-;;/m0../s1 C6H12HgN2O3S 0 Marvin 26.1 7 2026-09-22 CPD-21195 InChIKey FQFCCDWYSODBFN-QTNFYWBSSA-M Marvin 26.1 7 2026-09-22 -CPD-21196 SMILE [CH3].[Hg+].[NH3+][C@@H](CS)C([O-])=O C4H10HgNO2S 1 Marvin 26.1 7 2026-09-22 +CPD-21196 SMILE C[Hg]SC[C@H]([NH3+])C([O-])=O C4H9HgNO2S 0 Marvin 26.1 7 2026-09-22 CPD-21196 InChI InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/t2-;;/m0../s1 C4H10HgNO2S 1 Marvin 26.1 7 2026-09-22 CPD-21196 InChIKey OMYFBIZVJYGJJA-JIZZDEOASA-N Marvin 26.1 7 2026-09-22 CPD-21199 SMILE CCCC(C)(CCO)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=O C17H28N3O7S -3 Marvin 26.1 7 2026-09-22 @@ -30238,7 +30238,7 @@ CPD-21372 InChIKey JLYXXMFPNIAWKQ-GNIYUCBRSA-N Marvin 26.1 7 2026-09-22 CPD-21373 SMILE O[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 CPD-21373 InChI InChI=1S/C6H7Cl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6,12H/t1-,2-,3+,4+,5-,6+ C6H7Cl5O 0 Marvin 26.1 7 2026-09-22 CPD-21373 InChIKey DOMHZVJNLCAZSA-QWBQGLJISA-N Marvin 26.1 7 2026-09-22 -CPD-21374 SMILE O.[W+4].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C40H46N20O27P4S4W -4 Marvin 26.1 7 2026-09-22 +CPD-21374 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[W]3(=O)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44N20O27P4S4W -4 Marvin 26.1 7 2026-09-22 CPD-21374 InChI InChI=1S/2C20H24N10O13P2S2.H2O.W/c2*21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;/h2*3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);1H2;/q2*-2;;+4/p-4/t2*4-,5-,6+,9-,10-,17-,18-;;/m11../s1 C40H46N20O27P4S4W -4 Marvin 26.1 7 2026-09-22 CPD-21374 InChIKey CSYUZKNFHGWZAI-HWCCSRDCSA-J Marvin 26.1 7 2026-09-22 CPD-21376 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CC(O)c1ccc(O)c(O)c1 C30H39N7O20P3S -5 Marvin 26.1 7 2026-09-22 @@ -30271,7 +30271,7 @@ CPD-21385 InChIKey HNECGPFIYSOYHF-FLRLBIABSA-K Marvin 26.1 7 2026-09-22 CPD-21386 SMILE O[C@@H](COP([O-])([O-])=O)[C@H](O)[C@@H](O)C([O-])=O C5H8O9P -3 Marvin 26.1 7 2026-09-22 CPD-21386 InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/p-3/t2-,3-,4+/m0/s1 C5H8O9P -3 Marvin 26.1 7 2026-09-22 CPD-21386 InChIKey HNECGPFIYSOYHF-YVZJFKFKSA-K Marvin 26.1 7 2026-09-22 -CPD-21388 SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(C)c3CCC([O-])=O C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 +CPD-21388 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(CCC([O-])=O)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C35H31FeN4O6 -3 Marvin 26.1 7 2026-09-22 CPD-21388 InChI InChI=1S/C35H36N4O6.Fe/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25;/h6,13-16,36,38H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);/q;+2/p-3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C35H33FeN4O6 -1 Marvin 26.1 7 2026-09-22 CPD-21388 InChIKey UOFMGCJNDRQUIE-RGGAHWMASA-K Marvin 26.1 7 2026-09-22 CPD-21389 SMILE OC[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O C18H32O16 0 Marvin 26.1 7 2026-09-22 @@ -30770,7 +30770,7 @@ CPD-21582 InChIKey KOWIASWMTAELML-VUCKQUTDSA-K Marvin 26.1 7 2026-09-22 CPD-21583 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 CPD-21583 InChI InChI=1S/C36H39N3O21/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55)/p-3/t17-,18-,19-,23+,27+,28-,29+,30-/m0/s1 C36H36N3O21 -3 Marvin 26.1 7 2026-09-22 CPD-21583 InChIKey BVNRZRVHEIZRPP-AEZKMRPASA-K Marvin 26.1 7 2026-09-22 -CPD-21585 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C32H38FeN2O21 1 Marvin 26.1 7 2026-09-22 +CPD-21585 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-]34Oc5cc(cc(c5O3)C(=O)N[C@@H](CO)C(=O)OC[C@@H](NC(=O)c(c1)c2O4)C([O-])=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C32H35FeN2O21 -2 Marvin 26.1 7 2026-09-22 CPD-21585 InChI InChI=1S/C32H40N2O21.Fe/c35-5-13(33-29(48)11-1-9(3-15(38)19(11)40)27-25(46)23(44)21(42)17(6-36)54-27)32(52)53-8-14(31(50)51)34-30(49)12-2-10(4-16(39)20(12)41)28-26(47)24(45)22(43)18(7-37)55-28;/h1-4,13-14,17-18,21-28,35-47H,5-8H2,(H,33,48)(H,34,49)(H,50,51);/q;+3/p-2/t13-,14+,17+,18+,21+,22+,23-,24-,25+,26+,27-,28-;/m0./s1 C32H38FeN2O21 1 Marvin 26.1 7 2026-09-22 CPD-21585 InChIKey GCFJENJKAKJHRU-JTKYYMFJSA-L Marvin 26.1 7 2026-09-22 CPD-21586 SMILE [O-]C1=Cc2ccccc2OC1=O C9H5O3 -1 Marvin 26.1 7 2026-09-22 @@ -30782,10 +30782,10 @@ CPD-21587 InChIKey KIGCGZUAVODHMD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-21588 SMILE OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C48H56N3O31 -3 Marvin 26.1 7 2026-09-22 CPD-21588 InChI InChI=1S/C48H59N3O31/c52-7-19(49-43(71)16-1-13(4-22(56)28(16)59)40-37(68)34(65)31(62)25(8-53)80-40)47(76)79-12-21(51-45(73)18-3-15(6-24(58)30(18)61)42-39(70)36(67)33(64)27(10-55)82-42)48(77)78-11-20(46(74)75)50-44(72)17-2-14(5-23(57)29(17)60)41-38(69)35(66)32(63)26(9-54)81-41/h1-6,19-21,25-27,31-42,52-70H,7-12H2,(H,49,71)(H,50,72)(H,51,73)(H,74,75)/p-3/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1 C48H56N3O31 -3 Marvin 26.1 7 2026-09-22 CPD-21588 InChIKey ZSWUFDUOFUXWEE-DXZSBXLRSA-K Marvin 26.1 7 2026-09-22 -CPD-21589 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C(O)=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H55FeN3O30 1 Marvin 26.1 7 2026-09-22 +CPD-21589 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-3]3456Oc7cc(cc(c7O3)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c3cc(cc(O4)c3O5)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)NC(=O)c(c1)c2O6)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C48H51FeN3O30 -3 Marvin 26.1 7 2026-09-22 CPD-21589 InChI InChI=1S/C48H57N3O30.Fe/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41;/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72);/q;+3/p-2/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-;/m0./s1 C48H55FeN3O30 1 Marvin 26.1 7 2026-09-22 CPD-21589 InChIKey NGIBKEXAETXTKN-KHVROVDPSA-L Marvin 26.1 7 2026-09-22 -CPD-21591 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)c1cccc(O)c1O C42H45FeN3O25 1 Marvin 26.1 7 2026-09-22 +CPD-21591 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-3]3456Oc7cccc(c7O3)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c(c1)c2O4)NC(=O)c1cc(cc(O5)c1O6)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C42H41FeN3O25 -3 Marvin 26.1 7 2026-09-22 CPD-21591 InChI InChI=1S/C42H47N3O25.Fe/c46-8-24-29(54)31(56)33(58)35(69-24)13-4-16(27(52)22(49)6-13)38(61)44-19-11-67-40(63)18(43-37(60)15-2-1-3-21(48)26(15)51)10-66-41(64)20(12-68-42(19)65)45-39(62)17-5-14(7-23(50)28(17)53)36-34(59)32(57)30(55)25(9-47)70-36;/h1-7,18-20,24-25,29-36,46-59H,8-12H2,(H,43,60)(H,44,61)(H,45,62);/q;+3/p-2/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H45FeN3O25 1 Marvin 26.1 7 2026-09-22 CPD-21591 InChIKey GDDKOOSAVSOPQR-GYQOYKAHSA-L Marvin 26.1 7 2026-09-22 CPD-21592 SMILE COC(=O)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H18O8 0 Marvin 26.1 7 2026-09-22 @@ -30831,22 +30831,22 @@ CPD-21604 SMILE O[C@H]1[C@H](O)[C@@H](COC(=O)CC([O-])=O)O[C@@H](OC2=C(Oc3ccccc3C CPD-21604 InChI InChI=1S/C24H22O11/c25-16(26)10-17(27)32-11-15-19(29)20(30)21(31)24(34-15)35-23-18(28)13-8-4-5-9-14(13)33-22(23)12-6-2-1-3-7-12/h1-9,15,19-21,24,29-31H,10-11H2,(H,25,26)/p-1/t15-,19-,20+,21-,24+/m1/s1 C24H21O11 -1 Marvin 26.1 7 2026-09-22 CPD-21604 InChIKey OHNRTHKUHQUYJX-XWXRQGFWSA-M Marvin 26.1 7 2026-09-22 CPD-21605 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]7[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]9[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]%10[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@H](NC(C)=O)[C@H](O[C@H]%12[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OC[C@H](COC([*])=O)OC([*])=O)O[C@@H]%12CO)O[C@@H]%11C([O-])=O)O[C@H](C)[C@@H]%10NC(C)=O)O[C@@H]9CO)O[C@@H]8C([O-])=O)O[C@H](C)[C@@H]7NC(C)=O)O[C@@H]6CO)O[C@@H]5C([O-])=O)O[C@H](C)[C@@H]4NC(C)=O)O[C@@H]3CO)O[C@@H]2C([O-])=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O C101H150N12O68PR2 -5 Marvin 26.1 7 2026-09-22 -CPD-21607 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C42H46FeN3O26 0 Marvin 26.1 7 2026-09-22 +CPD-21607 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-3]3456Oc7cccc(c7O3)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)c3cc(cc(O4)c3O5)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)OC[C@H](NC(=O)c(c1)c2O6)C([O-])=O C42H42FeN3O26 -4 Marvin 26.1 7 2026-09-22 CPD-21607 InChI InChI=1S/C42H49N3O26.Fe/c46-8-18(43-37(61)15-2-1-3-21(49)26(15)52)41(66)69-12-20(45-39(63)17-5-14(7-23(51)28(17)54)36-34(60)32(58)30(56)25(10-48)71-36)42(67)68-11-19(40(64)65)44-38(62)16-4-13(6-22(50)27(16)53)35-33(59)31(57)29(55)24(9-47)70-35;/h1-7,18-20,24-25,29-36,46-60H,8-12H2,(H,43,61)(H,44,62)(H,45,63)(H,64,65);/q;+3/p-3/t18-,19-,20-,24+,25+,29+,30+,31-,32-,33+,34+,35-,36-;/m0./s1 C42H46FeN3O26 0 Marvin 26.1 7 2026-09-22 CPD-21607 InChIKey TVPDLHGLFXAKQV-GYQOYKAHSA-K Marvin 26.1 7 2026-09-22 -CPD-21608 SMILE [Fe+3].OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H20FeNO11 2 Marvin 26.1 7 2026-09-22 +CPD-21608 SMILE OC[C@H](NC(=O)c1cc(cc2O[Fe+]Oc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C16H18FeNO11 0 Marvin 26.1 7 2026-09-22 CPD-21608 InChI InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-1/t7-,9+,11+,12-,13+,14-;/m0./s1 C16H20FeNO11 2 Marvin 26.1 7 2026-09-22 CPD-21608 InChIKey XQDCQPPMOATTGF-CSCLAODDSA-M Marvin 26.1 7 2026-09-22 -CPD-21609 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 +CPD-21609 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-]34Oc5cccc(c5O3)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)c(c1)c2O4)C([O-])=O C26H25FeN2O16 -2 Marvin 26.1 7 2026-09-22 CPD-21609 InChI InChI=1S/C26H30N2O16.Fe/c29-6-12(27-23(38)10-2-1-3-14(31)17(10)33)26(42)43-8-13(25(40)41)28-24(39)11-4-9(5-15(32)18(11)34)22-21(37)20(36)19(35)16(7-30)44-22;/h1-5,12-13,16,19-22,29-37H,6-8H2,(H,27,38)(H,28,39)(H,40,41);/q;+3/p-2/t12-,13-,16+,19+,20-,21+,22-;/m0./s1 C26H28FeN2O16 1 Marvin 26.1 7 2026-09-22 CPD-21609 InChIKey TZDNYZWVPMIXNW-GKECYKDFSA-L Marvin 26.1 7 2026-09-22 -CPD-21610 SMILE [Fe+3].OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(c1)C([O-])=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C(O)c1cccc(O)c1O C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 +CPD-21610 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-3]3456Oc7cccc(c7O3)C(=O)N[C@H]3COC(=O)[C@H](COC(=O)[C@H](COC3=O)NC(=O)c(c1)c2O4)NC(=O)c1cccc(O5)c1O6 C36H31FeN3O20 -3 Marvin 26.1 7 2026-09-22 CPD-21610 InChI InChI=1S/C36H37N3O20.Fe/c40-9-23-27(47)28(48)29(49)30(59-23)13-7-16(26(46)22(43)8-13)33(52)39-19-12-58-35(54)17(37-31(50)14-3-1-5-20(41)24(14)44)10-56-34(53)18(11-57-36(19)55)38-32(51)15-4-2-6-21(42)25(15)45;/h1-8,17-19,23,27-30,40-49H,9-12H2,(H,37,50)(H,38,51)(H,39,52);/q;+3/p-2/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H35FeN3O20 1 Marvin 26.1 7 2026-09-22 CPD-21610 InChIKey UJGYDVQMCBVHLD-LNWNQGHSSA-L Marvin 26.1 7 2026-09-22 -CPD-21611 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cc(cc(O)c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([O-])=O C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 +CPD-21611 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1cc2O[Fe-3]3456Oc7cccc(c7O3)C(=O)N[C@@H](CO)C(=O)OC[C@H](NC(=O)c3cccc(O4)c3O5)C(=O)OC[C@H](NC(=O)c(c1)c2O6)C([O-])=O C36H32FeN3O21 -4 Marvin 26.1 7 2026-09-22 CPD-21611 InChI InChI=1S/C36H39N3O21.Fe/c40-9-17(37-31(51)14-3-1-5-20(42)24(14)45)35(56)59-12-19(39-32(52)15-4-2-6-21(43)25(15)46)36(57)58-11-18(34(54)55)38-33(53)16-7-13(8-22(44)26(16)47)30-29(50)28(49)27(48)23(10-41)60-30;/h1-8,17-19,23,27-30,40-50H,9-12H2,(H,37,51)(H,38,53)(H,39,52)(H,54,55);/q;+3/p-3/t17-,18-,19-,23+,27+,28-,29+,30-;/m0./s1 C36H36FeN3O21 0 Marvin 26.1 7 2026-09-22 CPD-21611 InChIKey RMPVXFYPPIKQLJ-LNWNQGHSSA-K Marvin 26.1 7 2026-09-22 -CPD-21612 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@@H](N=C(O)c1cccc(O)c1O)C([O-])=O C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 +CPD-21612 SMILE OC[C@@H]1NC(=O)c2cccc3O[Fe-]4(Oc5cccc(c5O4)C(=O)N[C@H](COC1=O)C([O-])=O)Oc23 C20H15FeN2O11 -2 Marvin 26.1 7 2026-09-22 CPD-21612 InChI InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-2/t11-,12+;/m0./s1 C20H18FeN2O11 1 Marvin 26.1 7 2026-09-22 CPD-21612 InChIKey BAYYDYBPOKJHII-ZVWHLABXSA-L Marvin 26.1 7 2026-09-22 CPD-21613 SMILE COc1cc2C=CC(=O)Oc2c(O)c1O C10H8O5 0 Marvin 26.1 7 2026-09-22 @@ -31146,10 +31146,10 @@ CPD-21739 InChIKey CYPKCRFYMBXYBU-NJSRRFNUSA-N Marvin 26.1 7 2026-09-22 CPD-21740 SMILE CC(C)C(=C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-22 CPD-21740 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15,17-26,29-32H,3,7-14H2,1-2,4-6H3/t17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-22 CPD-21740 InChIKey YCYJLHFHRKUCQX-QDWYQEIHSA-N Marvin 26.1 7 2026-09-22 -CPD-21742 SMILE [Fe].[CH]1C=CC=C1.[CH]1C=CC=C1 C10H10Fe 0 Marvin 26.1 7 2026-09-22 +CPD-21742 SMILE [Fe]123456789C%10C1C2C3C4%10.C51C6C7C8C91 C10H10Fe 0 Marvin 26.1 7 2026-09-22 CPD-21742 InChI InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H; C10H10Fe 0 Marvin 26.1 7 2026-09-22 CPD-21742 InChIKey DFRHTHSZMBROSH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-21743 SMILE [Fe+].[CH]1C=CC=C1.[CH]1C=CC=C1 C10H10Fe 1 Marvin 26.1 7 2026-09-22 +CPD-21743 SMILE [Fe+]123456789C%10C1C2C3C4%10.C51C6C7C8C91 C10H10Fe 1 Marvin 26.1 7 2026-09-22 CPD-21743 InChI InChI=1S/2C5H5.Fe/c2*1-2-4-5-3-1;/h2*1-5H;/q;;+1 C10H10Fe 1 Marvin 26.1 7 2026-09-22 CPD-21743 InChIKey RNHLZLNIRNFXIK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-21744 SMILE F[P](F)(F)(F)(F)F F6P 0 Marvin 26.1 7 2026-09-22 @@ -32495,16 +32495,16 @@ CPD-22270 InChIKey XYNPYHXGMWJBLV-RFGPBLIYSA-O Marvin 26.1 7 2026-09-22 CPD-22271 SMILE COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1OC C20H26NO4 1 Marvin 26.1 7 2026-09-22 CPD-22271 InChI InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/p+1/t16-/m0/s1 C20H26NO4 1 Marvin 26.1 7 2026-09-22 CPD-22271 InChIKey OKORHWXYDBSYNO-INIZCTEOSA-O Marvin 26.1 7 2026-09-22 -CPD-22272 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H66FeN4O5 0 Marvin 26.1 7 2026-09-22 +CPD-22272 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C54H64FeN4O5 -2 Marvin 26.1 7 2026-09-22 CPD-22272 InChI InChI=1S/C54H68N4O5.Fe/c1-11-40-36(7)45-30-50-54(51(59)23-15-22-35(6)21-14-20-34(5)19-13-18-33(4)17-12-16-32(2)3)39(10)46(58-50)28-43-37(8)41(24-26-52(60)61)48(56-43)31-49-42(25-27-53(62)63)38(9)44(57-49)29-47(40)55-45;/h11,16,18,20,22,28-31,51,56,58-59H,1,12-15,17,19,21,23-27H2,2-10H3,(H,60,61)(H,62,63);/q;+2/p-2/b33-18+,34-20+,35-22+,43-28-,44-29-,45-30-,46-28-,47-29-,48-31-,49-31-,50-30-;/t51-;/m0./s1 C54H66FeN4O5 0 Marvin 26.1 7 2026-09-22 CPD-22272 InChIKey QXQGIHMRBSYBJB-CBUJNQMOSA-L Marvin 26.1 7 2026-09-22 -CPD-22273 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C54H64FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22273 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C54H62FeN4O4 -2 Marvin 26.1 7 2026-09-22 CPD-22273 InChI InChI=1S/C54H66N4O4.Fe/c1-11-41-37(7)47-31-50-42(24-13-12-18-34(4)20-15-22-36(6)23-16-21-35(5)19-14-17-33(2)3)38(8)45(56-50)29-46-39(9)43(25-27-53(59)60)51(57-46)32-52-44(26-28-54(61)62)40(10)48(58-52)30-49(41)55-47;/h11,13,17-18,21-22,24,29-32,55,58H,1,12,14-16,19-20,23,25-28H2,2-10H3,(H,59,60)(H,61,62);/q;+2/p-2/b24-13+,34-18+,35-21+,36-22+,45-29-,46-29-,47-31-,48-30-,49-30-,50-31-,51-32-,52-32-; C54H64FeN4O4 0 Marvin 26.1 7 2026-09-22 CPD-22273 InChIKey FAKIAYSHNMSEGO-CABQFBGCSA-L Marvin 26.1 7 2026-09-22 -CPD-22274 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H56FeN4O4 0 Marvin 26.1 7 2026-09-22 +CPD-22274 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\C\C=C\c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C49H54FeN4O4 -2 Marvin 26.1 7 2026-09-22 CPD-22274 InChI InChI=1S/C49H58N4O4.Fe/c1-10-36-32(6)42-27-45-37(20-12-11-16-30(4)18-14-19-31(5)17-13-15-29(2)3)33(7)40(51-45)25-41-34(8)38(21-23-48(54)55)46(52-41)28-47-39(22-24-49(56)57)35(9)43(53-47)26-44(36)50-42;/h10,12,15-16,19-20,25-28,50,53H,1,11,13-14,17-18,21-24H2,2-9H3,(H,54,55)(H,56,57);/q;+2/p-2/b20-12+,30-16+,31-19+,40-25-,41-25-,42-27-,43-26-,44-26-,45-27-,46-28-,47-28-; C49H56FeN4O4 0 Marvin 26.1 7 2026-09-22 CPD-22274 InChIKey XENWPCMTXCIIEM-YSKCIBOZSA-L Marvin 26.1 7 2026-09-22 -CPD-22275 SMILE [Fe++].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C54H65FeN4O6 1 Marvin 26.1 7 2026-09-22 +CPD-22275 SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe--](n56)([n+]78)[n+]34 C54H62FeN4O6 -2 Marvin 26.1 7 2026-09-22 CPD-22275 InChI InChI=1S/C54H66N4O6.Fe/c1-10-39-36(7)44-29-50-54(51(60)22-14-21-35(6)20-13-19-34(5)18-12-17-33(4)16-11-15-32(2)3)38(9)45(57-50)28-49-42(31-59)41(24-26-53(63)64)48(58-49)30-47-40(23-25-52(61)62)37(8)43(56-47)27-46(39)55-44;/h10,15,17,19,21,27-31,51,56,59-60H,1,11-14,16,18,20,22-26H2,2-9H3,(H,61,62)(H,63,64);/q;+2/p-1/b33-17+,34-19+,35-21+,42-31?,43-27-,44-29?,45-28?,47-30?;/t51-;/m0./s1 C54H65FeN4O6 1 Marvin 26.1 7 2026-09-22 CPD-22275 InChIKey ZJCAXRLRBJKRCZ-PVMNYXOSSA-M Marvin 26.1 7 2026-09-22 CPD-22276 SMILE [NH3+][C@@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC[*] C18H38NO6PR -1 Marvin 26.1 7 2026-09-22 @@ -32592,13 +32592,13 @@ CPD-22311 InChIKey FHHJDRFHHWUPDG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-22313 SMILE CCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 CPD-22313 InChI InChI=1S/C29H50N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-18,22-24,28,37,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-5/t17-,18+,22+,23+,24-,28+/m0/s1 C29H45N7O18P3S -5 Marvin 26.1 7 2026-09-22 CPD-22313 InChIKey ATVGTMKWKDUCMS-OTOYJEMWSA-I Marvin 26.1 7 2026-09-22 -CPD-22314 SMILE [Co+].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-22 +CPD-22314 SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346C#N)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C49H72CoN12O8 0 Marvin 26.1 7 2026-09-22 CPD-22314 InChI InChI=1S/C48H73N11O8.CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;/q;;+1/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H70CoN12O8 -2 Marvin 26.1 7 2026-09-22 CPD-22314 InChIKey GGVNUEYERBMHGS-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 -CPD-22315 SMILE O.[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22315 SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co-3]346O)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H73CoN11O9 0 Marvin 26.1 7 2026-09-22 CPD-22315 InChI InChI=1S/C48H73N11O8.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;1H2/q;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C48H72CoN11O9 -1 Marvin 26.1 7 2026-09-22 CPD-22315 InChIKey PUBCAJGBHUXWNZ-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 -CPD-22316 SMILE O.[Co++].[C]#N.C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-22 +CPD-22316 SMILE N12C3=C(C4=[N+]5C(C(C)(C)[C@@H]4CCC(N)=O)=CC4=[N+]6C(=C(C7=[N+]([C@@]([C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)(C)[C@H]1[C@@H]([C@@]3(C)CCC(=O)NC[C@@H](C)O)CC(N)=O)[Co-3]256(O)C#N)C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C C49H73CoN12O9 0 Marvin 26.1 7 2026-09-22 CPD-22316 InChI InChI=1S/C48H73N11O8.CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;1-2;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;1H2/q;;+2;/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;;/m1.../s1 C49H72CoN12O9 -1 Marvin 26.1 7 2026-09-22 CPD-22316 InChIKey LKOGOCUTTQBRDA-LDIWWUKTSA-K Marvin 26.1 7 2026-09-22 CPD-22317 SMILE O[C@H](COC([*])=O)COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@H](O)COC([*])=O C11H18O15P2R2 -2 Marvin 26.1 7 2026-09-22 @@ -32743,10 +32743,10 @@ CPD-22375 InChIKey CCQDWIRWKWIUKK-QKYBYQKWSA-N Marvin 26.1 7 2026-09-22 CPD-22376 SMILE C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C([O-])=[NH+]c3cccc(c3)C([O-])=O)=C(N2C1=O)C([O-])=O C22H23N3O7S -2 Marvin 26.1 7 2026-09-22 CPD-22376 InChI InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/p-2/t9-,10-,13+,14+,15-,16-/m1/s1 C22H23N3O7S -2 Marvin 26.1 7 2026-09-22 CPD-22376 InChIKey JUZNIMUFDBIJCM-ANEDZVCMSA-L Marvin 26.1 7 2026-09-22 -CPD-22377 SMILE [Fe+3].CC(O)=N[C@H]1CCCN(O)C(=O)C=C(C)CCOC(=O)[C@H](CCCN(O)C(=O)\C=C(C)/CCOC(=O)[C@H](CCCN(O)C(=O)C=C(C)CCOC1=O)N=C(C)[O-])N=C(C)[O-] C39H58FeN6O15 1 Marvin 26.1 7 2026-09-22 +CPD-22377 SMILE CC(=O)N[C@H]1CCCN2O[Fe-3]3456ON(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C(=[O+]3)N(CCC[C@H](NC(C)=O)C(=O)OCC\C(C)=C/C2=[O+]4)O5)C(\C=C(C)/CCOC1=O)=[O+]6 C39H57FeN6O15 0 Marvin 26.1 7 2026-09-22 CPD-22377 InChI InChI=1S/C39H60N6O15.Fe/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25;/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48);/q;+3/p-2/b25-22-,26-24-,27-23-;/t31-,32-,33-;/m0./s1 C39H58FeN6O15 1 Marvin 26.1 7 2026-09-22 CPD-22377 InChIKey LENNKTLIRMTIBL-IJGXQDLJSA-L Marvin 26.1 7 2026-09-22 -CPD-22378 SMILE [Fe+3].C\C(CCO)=C\C(=O)N(O)CCC[C@@H]1N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CCCN(O)C(=O)\C=C(\C)CCO)N=C([O-])[C@H](CO)N=C([O-])[C@H](CO)[NH+]=C([O-])CN=C1[O-] C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-22 +CPD-22378 SMILE OCC\C(=C/C1=[O+][Fe-3]2345[O+]=C(\C=C(\C)CCO)N(CCC[C@H]6C(NCC(N[C@@H](CO)C(N[C@@H](CO)C(N[C@H](C(N[C@H](C(N6)=O)CCCN(C(\C=C(\C)CCO)=[O+]2)O3)=O)CCCN1O4)=O)=O)=O)=O)O5)C C41H64FeN9O17 0 Marvin 26.1 7 2026-09-22 CPD-22378 InChI InChI=1S/C41H67N9O17.Fe/c1-25(10-16-51)19-34(57)48(65)13-4-7-28-37(60)42-22-33(56)43-31(23-54)40(63)47-32(24-55)41(64)46-30(9-6-15-50(67)36(59)21-27(3)12-18-53)39(62)45-29(38(61)44-28)8-5-14-49(66)35(58)20-26(2)11-17-52;/h19-21,28-32,51-55,65-67H,4-18,22-24H2,1-3H3,(H,42,60)(H,43,56)(H,44,61)(H,45,62)(H,46,64)(H,47,63);/q;+3/p-5/b25-19-,26-20-,27-21-;/t28-,29-,30-,31-,32-;/m0./s1 C41H62FeN9O17 -2 Marvin 26.1 7 2026-09-22 CPD-22378 InChIKey OUYVUCFLMSWCSW-RQCMKQRDSA-I Marvin 26.1 7 2026-09-22 CPD-22379 SMILE CCCCCCCC(=O)OCC C10H20O2 0 Marvin 26.1 7 2026-09-22 @@ -33954,7 +33954,7 @@ CPD-22898 InChIKey NNVHIZCUESTHQU-VVDKBZJPSA-N Marvin 26.1 7 2026-09-22 CPD-229 SMILE C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34CC(=C)[C@@](O)(C3)CC[C@H]4C2=CC(=O)[C@@H]1O)C([O-])=O C19H20O7 -2 Marvin 26.1 7 2026-09-22 CPD-229 InChI InChI=1S/C19H22O7/c1-8-6-18-7-19(8,26)4-3-10(18)9-5-11(20)14(21)17(2,16(24)25)12(9)13(18)15(22)23/h5,10,12-14,21,26H,1,3-4,6-7H2,2H3,(H,22,23)(H,24,25)/p-2/t10-,12+,13+,14-,17-,18-,19-/m0/s1 C19H20O7 -2 Marvin 26.1 7 2026-09-22 CPD-229 InChIKey NAOFYNMJUGRAFS-UWSJOQIXSA-L Marvin 26.1 7 2026-09-22 -CPD-22911 SMILE O.O.O.[V] H6O3V 0 Marvin 26.1 7 2026-09-22 +CPD-22911 SMILE [O-][V](=O)=O O3V -1 Marvin 26.1 7 2026-09-22 CPD-22911 InChI InChI=1S/3H2O.V/h3*1H2; H6O3V 0 Marvin 26.1 7 2026-09-22 CPD-22911 InChIKey UYDMXQQVXGMPKK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-22917 SMILE C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO C21H26O5 0 Marvin 26.1 7 2026-09-22 @@ -34021,16 +34021,16 @@ CPD-22992 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C( CPD-22993 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(CO):C:7:C:C:1:[N]:26 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-22 CPD-22994 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C8:C(C):C9:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C9=O):[N]:85):C(C=C):C(C(O)O):C:7:C:C:1:[N]:26 C35H31MgN4O7 -1 Marvin 26.1 7 2026-09-22 CPD-22996 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56<-[N]7:C(:C:C:1:[N]:25):C(C=O):C(C=C):C:7:C:C1:C(C):C2:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H](C(=O)OC)C2=O):[N]:16 C55H68MgN4O6 0 Marvin 26.1 7 2026-09-22 -CPD-22997 SMILE [Mg++].COC(=O)C1C(=O)c2c(C)c3cc4[nH]c(cc5[nH]c(cc6nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)c1c2n3)c(C)c5C=C)c(CO)c4C=C C55H72MgN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-22997 SMILE COC(=O)C1C(=O)c2c(C)c3cc4nc(cc5c(C=C)c(C)c6cc7nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]7C)c1c2n3[Mg]n56)c(CO)c4C=C C55H70MgN4O6 0 Marvin 26.1 7 2026-09-22 CPD-22997 InChI InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12-13,25,27-29,31-33,36,40,51,56-57,60H,1-2,14-24,26,30H2,3-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H72MgN4O6 2 Marvin 26.1 7 2026-09-22 CPD-22997 InChIKey ITDWWARAMPXGIE-MKSFNABCSA-N Marvin 26.1 7 2026-09-22 -CPD-22998 SMILE O.[W+4].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S.OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C20H26N10O13P2S4W 0 Marvin 26.1 7 2026-09-22 +CPD-22998 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[W]3(=O)(S2)SC2=C(S3)[C@@H]3NC4=C(N[C@@H]3O[C@@H]2COP([O-])([O-])=O)N=C(N)NC4=O)C(=O)N1 C20H20N10O13P2S4W -4 Marvin 26.1 7 2026-09-22 CPD-22998 InChI InChI=1S/2C10H14N5O6PS2.H2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2*2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);1H2;/q;;;+4/p-4/t2*2-,3+,9-;;/m11../s1 C20H26N10O13P2S4W 0 Marvin 26.1 7 2026-09-22 CPD-22998 InChIKey DXOFBOMFNKNZLE-BURDSJQCSA-J Marvin 26.1 7 2026-09-22 -CPD-22999 SMILE O.O.[W++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 +CPD-22999 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[W](=O)(=O)S2)C(=O)N1 C10H10N5O8PS2W -2 Marvin 26.1 7 2026-09-22 CPD-22999 InChI InChI=1S/C10H14N5O6PS2.2H2O.W/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);2*1H2;/q;;;+2/p-2/t2-,3+,9-;;;/m1.../s1 C10H16N5O8PS2W 0 Marvin 26.1 7 2026-09-22 CPD-22999 InChIKey GLERWSSHJKHBIA-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 -CPD-23 SMILE S.S.S.[Fe].[Fe].[Fe] H6Fe3S3 0 Marvin 26.1 7 2026-09-22 +CPD-23 SMILE S1[Fe][S-]2[Fe]S[Fe]12 Fe3S3 -1 Marvin 26.1 7 2026-09-22 CPD-23 InChI InChI=1S/3Fe.3H2S/h;;;3*1H2 H6Fe3S3 0 Marvin 26.1 7 2026-09-22 CPD-23 InChIKey ZANURWYCKNBWAC-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-230 SMILE OC[C@H]1O[C@H](OC[C@H]2O[C@](O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 0 Marvin 26.1 7 2026-09-22 @@ -34641,13 +34641,13 @@ CPD-23427 InChIKey VQUZNVATTCZTQO-PZGQECOJSA-M Marvin 26.1 7 2026-09-22 CPD-23428 SMILE OC([C@@H]1O[C@](O)(COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O)C([O-])=O C8H12O12P -3 Marvin 26.1 7 2026-09-22 CPD-23428 InChI InChI=1S/C8H15O12P/c9-2-3(10)6(12)8(15,1-19-21(16,17)18)20-5(2)4(11)7(13)14/h2-6,9-12,15H,1H2,(H,13,14)(H2,16,17,18)/p-3/t2-,3+,4?,5+,6-,8+/m0/s1 C8H12O12P -3 Marvin 26.1 7 2026-09-22 CPD-23428 InChIKey KLAGXNBGVIGCJT-FQUPZXJWSA-K Marvin 26.1 7 2026-09-22 -CPD-23429 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23429 SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 0 Marvin 26.1 7 2026-09-22 CPD-23429 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 CPD-23429 InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-22 CPD-2343 SMILE O[C@@H](COP([O-])([O-])=O)[C@@H](O)C(=O)[C@H](O)C([O-])=O C6H8O10P -3 Marvin 26.1 7 2026-09-22 CPD-2343 InChI InChI=1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-3,5,7-8,10H,1H2,(H,11,12)(H2,13,14,15)/p-3/t2-,3+,5-/m0/s1 C6H8O10P -3 Marvin 26.1 7 2026-09-22 CPD-2343 InChIKey BDUIIKXSXFDPEC-LWKDLAHASA-K Marvin 26.1 7 2026-09-22 -CPD-23430 SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-23430 SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4(n56)[n+]78)[C@@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 0 Marvin 26.1 7 2026-09-22 CPD-23430 InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34-;/m1./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 CPD-23430 InChIKey NRYJNPDILSVLOL-UHRRHBDKSA-L Marvin 26.1 7 2026-09-22 CPD-23431 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-22 @@ -34676,13 +34676,13 @@ CPD-23441 InChIKey KWDGPBSPZCUSEA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-23442 SMILE Cc1c(C([O-])=O)c(O)cc2C(=O)c3cc([O-])c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 C22H18O12 -2 Marvin 26.1 7 2026-09-22 CPD-23442 InChI InChI=1S/C22H20O12/c1-5-11-6(2-8(24)12(5)22(32)33)15(26)7-3-9(25)14(18(29)13(7)17(11)28)21-20(31)19(30)16(27)10(4-23)34-21/h2-3,10,16,19-21,23-25,27,29-31H,4H2,1H3,(H,32,33)/p-2/t10-,16-,19+,20-,21+/m1/s1 C22H18O12 -2 Marvin 26.1 7 2026-09-22 CPD-23442 InChIKey JJQLPVPDBCOEKG-ZZYYVCGHSA-L Marvin 26.1 7 2026-09-22 -CPD-23445 SMILE O.O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H29MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD-23445 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(=O)S2)C(=O)N1 C19H22MoN8O16P2S2 -3 Marvin 26.1 7 2026-09-22 CPD-23445 InChI InChI=1S/C19H25N8O13P2S2.Mo.3H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+2;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H29MoN8O16P2S2 -1 Marvin 26.1 7 2026-09-22 CPD-23445 InChIKey RARKXYQUNJSUDQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-22 CPD-23447 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=S)(O[*])S2)C(=O)N1 C19H22MoN8O15P2RS3 -2 Marvin 26.1 7 2026-09-22 CPD-23449 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo]3([*])(=S)(SC6=C(S3)[C@@H]3NC7=C(N[C@@H]3O[C@@H]6COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc6c3N=C(N)NC6=O)N=C(N)NC7=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C40H44MoN20O26P4RS5 -4 Marvin 26.1 7 2026-09-22 CPD-23450 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(S[Cu]SC[C@H](N[*])C([*])=O)S2)C(=O)N1 C22H26CuMoN9O16P2R2S4 -3 Marvin 26.1 7 2026-09-22 -CPD-23451 SMILE [Cu++].[O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-22 +CPD-23451 SMILE [O-]P([O-])(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])(=O)O[Cu+])[C@H](OP([O-])([O-])=O)[C@@H]1OP([O-])([O-])=O C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-22 CPD-23451 InChI InChI=1S/C6H18O24P6.Cu/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);/q;+2/p-12/t1-,2-,3-,4+,5-,6-; C6H6CuO24P6 -10 Marvin 26.1 7 2026-09-22 CPD-23451 InChIKey ARWMRCBCVDYYON-ZLVNENNRSA-B Marvin 26.1 7 2026-09-22 CPD-23454 SMILE CC(=O)C(O)c1ccccc1 C9H10O2 0 Marvin 26.1 7 2026-09-22 @@ -35245,7 +35245,7 @@ CPD-23671 InChIKey UGGAILYEBCSZIV-ITJSPEIASA-N Marvin 26.1 7 2026-09-22 CPD-23672 SMILE [O-]C(=O)C(CS)CS C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 CPD-23672 InChI InChI=1S/C4H8O2S2/c5-4(6)3(1-7)2-8/h3,7-8H,1-2H2,(H,5,6)/p-1 C4H7O2S2 -1 Marvin 26.1 7 2026-09-22 CPD-23672 InChIKey KRHAHEQEKNJCSD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-23673 SMILE O.O.S.[Mo+3].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H29MoN8O15P2S3 0 Marvin 26.1 7 2026-09-22 +CPD-23673 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo]([O-])(=O)(=S)S2)C(=O)N1 C19H22MoN8O15P2S3 -3 Marvin 26.1 7 2026-09-22 CPD-23673 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O.H2S/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;3*1H2/q-1;+3;;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;;/m1..../s1 C19H29MoN8O15P2S3 0 Marvin 26.1 7 2026-09-22 CPD-23673 InChIKey GHBMLUWXDXFACQ-MQPNXHJTSA-L Marvin 26.1 7 2026-09-22 CPD-23688 SMILE OCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C([O-])=O C8H13O9 -1 Marvin 26.1 7 2026-09-22 @@ -35359,7 +35359,7 @@ CPD-23738 InChIKey PTVYOHQZLXNCIG-MBELGLHDSA-L Marvin 26.1 7 2026-09-22 CPD-23739 SMILE C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H]2O)[C@H](O)C[C@@H]1O C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 CPD-23739 InChI InChI=1S/C79H132O24P2/c1-50(2)25-15-26-51(3)27-16-28-52(4)29-17-30-53(5)31-18-32-54(6)33-19-34-55(7)35-20-36-56(8)37-21-38-57(9)39-22-40-58(10)41-23-42-59(11)43-24-44-60(12)45-46-94-104(90,91)103-105(92,93)102-79-72(89)75(68(85)66(49-81)98-79)101-77-70(87)69(86)73(62(14)96-77)99-78-71(88)74(67(84)65(48-80)97-78)100-76-64(83)47-63(82)61(13)95-76/h25,27,29,31,33,35,37,39,41,43,45,61-89H,15-24,26,28,30,32,34,36,38,40,42,44,46-49H2,1-14H3,(H,90,91)(H,92,93)/p-2/b51-27+,52-29+,53-31-,54-33-,55-35-,56-37-,57-39-,58-41-,59-43-,60-45-/t61-,62+,63+,64-,65-,66-,67-,68+,69+,70-,71+,72-,73+,74+,75+,76-,77+,78-,79-/m1/s1 C79H130O24P2 -2 Marvin 26.1 7 2026-09-22 CPD-23739 InChIKey PTVYOHQZLXNCIG-HDDLBIOLSA-L Marvin 26.1 7 2026-09-22 -CPD-23740 SMILE [Fe+9].C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O.C[C@@H]1ON(CCc2cnc[nH]2)C(=O)[C@H]1N=C(O)c1cccc(O)c1O C32H36FeN8O10 9 Marvin 26.1 7 2026-09-22 +CPD-23740 SMILE C[C@@H]1ON2CCc3c[n+](c[n-]3)[Fe+3]3456Oc7cccc(c7O3)C(=O)N[C@@H]1C2=O.C[C@@H]1ON(CCc2c[n+]4c[n-]2)C(=O)[C@H]1NC(=O)c1cccc(O5)c1O6 C32H30FeN8O10 3 Marvin 26.1 7 2026-09-22 CPD-23740 InChI InChI=1S/2C16H18N4O5.Fe/c2*1-9-13(19-15(23)11-3-2-4-12(21)14(11)22)16(24)20(25-9)6-5-10-7-17-8-18-10;/h2*2-4,7-9,13,21-22H,5-6H2,1H3,(H,17,18)(H,19,23);/q;;+9/t2*9-,13-;/m00./s1 C32H36FeN8O10 9 Marvin 26.1 7 2026-09-22 CPD-23740 InChIKey PCGXDIZQAXJXJC-BZHGYODJSA-N Marvin 26.1 7 2026-09-22 CPD-23744 SMILE CC(=C)OP([O-])([O-])=O C3H5O4P -2 Marvin 26.1 7 2026-09-22 @@ -36704,7 +36704,7 @@ CPD-243 InChIKey PGNRLPTYNKQQDY-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-24300 SMILE C[NH2+][C@@H](Cc1ccccc1)C([O-])=O C10H13NO2 0 Marvin 26.1 7 2026-09-22 CPD-24300 InChI InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1 C10H13NO2 0 Marvin 26.1 7 2026-09-22 CPD-24300 InChIKey SCIFESDRCALIIM-VIFPVBQESA-N Marvin 26.1 7 2026-09-22 -CPD-24301 SMILE [Fe+3].OC(=NCCC[NH2+]CCCCN=C([O-])CC(O)(CC([O-])=NCCCC[NH2+]CCCN=C(O)c1ccc(O)c(O)c1)C([O-])=O)c1ccc(O)c(O)c1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-22 +CPD-24301 SMILE O=C1O[Fe-3]2345Oc6ccc(cc6O2)C(=O)NCCC[NH2+]CCCCNC(=O)CC1(CC(=O)NCCCC[NH2+]CCCNC(=O)c1ccc(O3)c(O4)c1)O5 C34H46FeN6O11 -1 Marvin 26.1 7 2026-09-22 CPD-24301 InChI InChI=1S/C34H50N6O11.Fe/c41-25-9-7-23(19-27(25)43)31(47)39-17-5-13-35-11-1-3-15-37-29(45)21-34(51,33(49)50)22-30(46)38-16-4-2-12-36-14-6-18-40-32(48)24-8-10-26(42)28(44)20-24;/h7-10,19-20,35-36,41-44,51H,1-6,11-18,21-22H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,49,50);/q;+3/p-1 C34H49FeN6O11 2 Marvin 26.1 7 2026-09-22 CPD-24301 InChIKey WZIFRTSZUWORLG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-24302 SMILE Cc1ncc(n1CCO)[N+]([O-])=O C6H9N3O3 0 Marvin 26.1 7 2026-09-22 @@ -36919,13 +36919,13 @@ CPD-24379 InChIKey PZBFGYYEXUXCOF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-24380 SMILE O[As](O)CC([O-])=O C2H4AsO4 -1 Marvin 26.1 7 2026-09-22 CPD-24380 InChI InChI=1S/C2H5AsO4/c4-2(5)1-3(6)7/h6-7H,1H2,(H,4,5)/p-1 C2H4AsO4 -1 Marvin 26.1 7 2026-09-22 CPD-24380 InChIKey LSOPUTSWPYOCBA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-24383 SMILE O.O.O.[Sb+3].[SbH+4].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O C12H29O17Sb2 5 Marvin 26.1 7 2026-09-22 +CPD-24383 SMILE OC[C@@H](O)[C@H]1O[Sb]2(O)(O[Sb]34(O)O[C@H]([C@H](O)CO)[C@H](O3)[C@@H](O4)C([O-])=O)O[C@@H]1[C@@H](O2)C([O-])=O C12H18O17Sb2 -2 Marvin 26.1 7 2026-09-22 CPD-24383 InChI InChI=1S/2C6H12O7.3H2O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-11H,1H2,(H,12,13);3*1H2;;/q;;;;;+3;+4/p-2/t2*2-,3-,4+,5-;;;;;/m11...../s1 C12H28O17Sb2 5 Marvin 26.1 7 2026-09-22 CPD-24383 InChIKey KPNWKCSUTJEJDF-XCCFGPONSA-L Marvin 26.1 7 2026-09-22 CPD-24385 SMILE C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C7H18NO5 1 Marvin 26.1 7 2026-09-22 CPD-24385 InChI InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/p+1/t4-,5+,6+,7+/m0/s1 C7H18NO5 1 Marvin 26.1 7 2026-09-22 CPD-24385 InChIKey MBBZMMPHUWSWHV-BDVNFPICSA-O Marvin 26.1 7 2026-09-22 -CPD-24387 SMILE O.O.O.O.[SbH3++] H11O4Sb 2 Marvin 26.1 7 2026-09-22 +CPD-24387 SMILE O[Sb](O)([O-])=O H2O4Sb -1 Marvin 26.1 7 2026-09-22 CPD-24387 InChI InChI=1S/4H2O.Sb.3H/h4*1H2;;;;/q;;;;+2;;; H11O4Sb 2 Marvin 26.1 7 2026-09-22 CPD-24387 InChIKey OTSXMRGZVUGTPS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-24388 SMILE [NH3+][C@@H](CCC([O-])=N[C@H]1CS[As](O)SC[C@H](N=C([O-])CC[C@H]([NH3+])C([O-])=O)C([O-])=NCC([O-])=NCCC[NH2+]CCCCN=C([O-])CN=C1[O-])C([O-])=O C27H43AsN9O11S2 -5 Marvin 26.1 7 2026-09-22 @@ -37221,7 +37221,7 @@ CPD-24493 SMILE C[C@H](C[NH3+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]1O)n1c CPD-24493 InChI InChI=1S/C13H21N6O7P/c1-6(2-14)25-27(22,23)26-10-7(3-20)24-13(9(10)21)19-5-18-8-11(15)16-4-17-12(8)19/h4-7,9-10,13,20-21H,2-3,14H2,1H3,(H,22,23)(H2,15,16,17)/p+1/t6-,7-,9-,10-,13-/m1/s1 C13H22N6O7P 1 Marvin 26.1 7 2026-09-22 CPD-24493 InChIKey KXUFOSZGHADTFL-KWGHVAAJSA-O Marvin 26.1 7 2026-09-22 CPD-24496 SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346[*])[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C48H73CoN11O8R 2 Marvin 26.1 7 2026-09-22 -CPD-24497 SMILE [CH3].[Co++].C[C@@H](O)CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=N)[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC([O-])=N C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-22 +CPD-24497 SMILE C[C@@H](O)CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O C49H75CoN11O8 1 Marvin 26.1 7 2026-09-22 CPD-24497 InChI InChI=1S/C48H73N11O8.CH3.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);1H3;/q;;+2/p-3/t23-,26-,27-,28-,29+,43-,45-,46+,47+,48+;;/m1../s1 C49H73CoN11O8 -1 Marvin 26.1 7 2026-09-22 CPD-24497 InChIKey VOECEIIMSIOLJH-VUCSARQQSA-K Marvin 26.1 7 2026-09-22 CPD-24498 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[NH+]3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346[*])[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP([O-])([O-])=O C48H72CoN11O11PR 0 Marvin 26.1 7 2026-09-22 @@ -39476,7 +39476,7 @@ CPD-25435 InChIKey DYVLXWPZFQQUIU-BUWOMYMCSA-O Marvin 26.1 7 2026-09-22 CPD-25436 SMILE CC1(C)[C@@H]2C[C@]34CCCC[NH+]3C[C@@]2(C[C@@]11C([O-])=[NH+]c2c1ccc1OC(C)(C)C=Cc21)N=C4[O-] C27H33N3O3 0 Marvin 26.1 7 2026-09-22 CPD-25436 InChI InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25+,26-,27+/m0/s1 C27H33N3O3 0 Marvin 26.1 7 2026-09-22 CPD-25436 InChIKey MEDWEEBWLKOHES-DWJNZRAMSA-N Marvin 26.1 7 2026-09-22 -CPD-25438 SMILE [Fe+3].C[C@@H]1OC(=N[C@H]1C([O-])=NCCCN(CCCN=C(O)c1cccc(O)c1O)C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc(O)c1O)c1cccc(O)c1O C35H38FeN5O11 2 Marvin 26.1 7 2026-09-22 +CPD-25438 SMILE [FeH6+3].C[C@@H]1OC(=N[C@H]1C(=O)NCCCN(CCCNC(=O)c1cccc([O-])c1[O-])C(=O)[C@H]1N=C(O[C@@H]1C)c1cccc([O-])c1[O-])c1cccc([O-])c1[O-] C35H39FeN5O11 -3 Marvin 26.1 7 2026-09-22 CPD-25438 InChI InChI=1S/C35H39N5O11.Fe/c1-18-26(38-33(50-18)21-9-4-12-24(42)29(21)45)32(48)37-15-7-17-40(16-6-14-36-31(47)20-8-3-11-23(41)28(20)44)35(49)27-19(2)51-34(39-27)22-10-5-13-25(43)30(22)46;/h3-5,8-13,18-19,26-27,41-46H,6-7,14-17H2,1-2H3,(H,36,47)(H,37,48);/q;+3/p-1/t18-,19+,26+,27-;/m0./s1 C35H38FeN5O11 2 Marvin 26.1 7 2026-09-22 CPD-25438 InChIKey XCZXQZJLNMPXIV-VBIAIPROSA-M Marvin 26.1 7 2026-09-22 CPD-25439 SMILE CC([NH3+])c1ccccc1 C8H12N 1 Marvin 26.1 7 2026-09-22 @@ -40640,7 +40640,7 @@ CPD-25889 InChIKey KQRQKNUGLKGTSJ-CHGCBGDYSA-M Marvin 26.1 7 2026-09-22 CPD-25890 SMILE N[C@@H](C[NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12 C13H21N7O8P 1 Marvin 26.1 7 2026-09-22 CPD-25890 InChI InChI=1S/C13H20N7O8P/c14-1-5(15)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,21-22H,1-2,14-15H2,(H,24,25)(H2,16,17,18)/p+1/t5-,6+,8+,9+,12+/m0/s1 C13H21N7O8P 1 Marvin 26.1 7 2026-09-22 CPD-25890 InChIKey RFSHDQKENCJCFS-MACXSXHHSA-O Marvin 26.1 7 2026-09-22 -CPD-25891 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])[C@H](CO)[NH+]=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)N=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-22 +CPD-25891 SMILE CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC1=O C28H44FeN9O13 0 Marvin 26.1 7 2026-09-22 CPD-25891 InChI InChI=1S/C28H47N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q;+3/p-5/t19-,20-,21-,22-;/m0./s1 C28H42FeN9O13 -2 Marvin 26.1 7 2026-09-22 CPD-25891 InChIKey CDMOUODSXHSRTR-JZVQUOAUSA-I Marvin 26.1 7 2026-09-22 CPD-25892 SMILE CO[C@@]1(CN(C1=O)S([O-])(=O)=O)N=C([O-])[C@H](C)N=C([O-])CC[C@@H]([NH3+])C([O-])=O C12H17N4O9S -3 Marvin 26.1 7 2026-09-22 @@ -41397,7 +41397,7 @@ CPD-288 InChIKey YDRSQRPHLBEPTP-OLQVQODUSA-N Marvin 26.1 7 2026-09-22 CPD-289 SMILE O[C@@H]1C=CC=C[C@H]1O C6H8O2 0 Marvin 26.1 7 2026-09-22 CPD-289 InChI InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1 C6H8O2 0 Marvin 26.1 7 2026-09-22 CPD-289 InChIKey YDRSQRPHLBEPTP-PHDIDXHHSA-N Marvin 26.1 7 2026-09-22 -CPD-29 SMILE [Cl-].[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-22 +CPD-29 SMILE [O-]C(=O)c1ccc([Hg]Cl)cc1 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-22 CPD-29 InChI InChI=1S/C7H5O2.ClH.Hg/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);1H;/q;;+1/p-2 C7H4ClHgO2 -1 Marvin 26.1 7 2026-09-22 CPD-29 InChIKey YFZOUMNUDGGHIW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-290 SMILE O[C@H]1C=CC=C[C@]1(O)C([O-])=O C7H7O4 -1 Marvin 26.1 7 2026-09-22 @@ -41430,7 +41430,7 @@ CPD-2982 InChIKey WBEFUVAYFSOUEA-PQMHYQBVSA-N Marvin 26.1 7 2026-09-22 CPD-299 SMILE CC(=O)C[C@@H]([NH3+])C([O-])=O C5H9NO3 0 Marvin 26.1 7 2026-09-22 CPD-299 InChI InChI=1S/C5H9NO3/c1-3(7)2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1 C5H9NO3 0 Marvin 26.1 7 2026-09-22 CPD-299 InChIKey QUCHWTCTBHQQDU-SCSAIBSYSA-N Marvin 26.1 7 2026-09-22 -CPD-3 SMILE O.O.O.O.[Mo] H8MoO4 0 Marvin 26.1 7 2026-09-22 +CPD-3 SMILE [O-][Mo]([O-])(=O)=O MoO4 -2 Marvin 26.1 7 2026-09-22 CPD-3 InChI InChI=1S/Mo.4H2O/h;4*1H2 H8MoO4 0 Marvin 26.1 7 2026-09-22 CPD-3 InChIKey TVAATYMJWZHIQJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-30 SMILE CC(O)=NCCCC=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 @@ -41493,7 +41493,7 @@ CPD-313 InChIKey XFNJVJPLKCPIBV-UHFFFAOYSA-P Marvin 26.1 7 2026-09-22 CPD-3141 SMILE Oc1ccc(cc1)C1=COc2cc([O-])cc(O)c2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-3141 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-3141 InChIKey TZBJGXHYKVUXJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-315 SMILE [Co++].[C]#N.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-22 +CPD-315 SMILE C12=[N+]3C(=C(C4=[N+]5[C@@]([C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)(C)[C@H]4[C@@H]([C@@]6(C7=C(C8=[N+](C(C(C)(C)[C@@H]8CCC(N)=O)=C1)[Co-3]35([n+]1c3c(n(c1)[C@H]1O[C@H](CO)[C@@H](OP([O-])(=O)O[C@H](C)CNC(=O)CC6)[C@H]1O)cc(c(C)c3)C)(C#N)N47)C)C)CC(N)=O)C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-22 CPD-315 InChI InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H88CoN14O14P 0 Marvin 26.1 7 2026-09-22 CPD-315 InChIKey RMRCNWBMXRMIRW-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 CPD-316 SMILE Cc1cc2NC3C([O-])=NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C C17H21N4O6 -1 Marvin 26.1 7 2026-09-22 @@ -42200,7 +42200,7 @@ CPD-4081 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H CPD-4081 InChI InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18,20-21,23-25,27,30H,3,8-17H2,1-2,4-7H3/t20-,21+,23-,24+,25+,27+,28-,29+/m1/s1 C29H48O 0 Marvin 26.1 7 2026-09-22 CPD-4081 InChIKey QLDNWJOJCDIMKK-XLFBYWHPSA-N Marvin 26.1 7 2026-09-22 CPD-409 SMILE OCC(CO)OC([*])=O C4H7O4R 0 Marvin 26.1 7 2026-09-22 -CPD-41 SMILE C.[SH].[SH].[SH].[SH].[SH].[SH].S.S.S.[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Mo++].OC(CCC([O-])=O)(CC([O-])=O)C([O-])=O C8H23Fe7MoO7S9 -1 Marvin 26.1 7 2026-09-22 +CPD-41 SMILE [O-]C(=O)CCC1(CC([O-])=O)O[Mo]23(OC1=O)S1[Fe]45S[Fe]67S8[Fe]9S6[Fe]6%10S[Fe]%11(S24)S3[Fe]11S[Fe]8(S96)[C-4]57%10%111 C8H12Fe7MoO7S9 -6 Marvin 26.1 7 2026-09-22 CPD-41 InChI InChI=1S/C7H10O7.CH4.7Fe.Mo.3H2S.6HS/c8-4(9)1-2-7(14,6(12)13)3-5(10)11;;;;;;;;;;;;;;;;;;/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);1H4;;;;;;;;;3*1H2;6*1H/q;;;;;;;;;+2;;;;;;;;;/p-3 C8H23Fe7MoO7S9 -1 Marvin 26.1 7 2026-09-22 CPD-41 InChIKey BXWSGPWNWGFVIM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 CPD-4101 SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C29H48O 0 Marvin 26.1 7 2026-09-22 @@ -42416,7 +42416,7 @@ CPD-4407 SMILE CC(=C)[C@@H]1Cc2cc3[C@@H]4Oc5cc(O)ccc5[C@]4(O)COc3cc2O1 C20H18O5 CPD-4407 InChI InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1 C20H18O5 0 Marvin 26.1 7 2026-09-22 CPD-4407 InChIKey MIYTVBARXCVVHZ-RYGJVYDSSA-N Marvin 26.1 7 2026-09-22 CPD-442 SMILE CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC([*])=O C42H72N2O21R -1 Marvin 26.1 7 2026-09-22 -CPD-4422 SMILE O.O.O.O.[Cr] H8CrO4 0 Marvin 26.1 7 2026-09-22 +CPD-4422 SMILE [O-][Cr]([O-])(=O)=O CrO4 -2 Marvin 26.1 7 2026-09-22 CPD-4422 InChI InChI=1S/Cr.4H2O/h;4*1H2 H8CrO4 0 Marvin 26.1 7 2026-09-22 CPD-4422 InChIKey QJJQCFFMTQDLQE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-443 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])([O-])=O)n1c(O)nc2c([O-])nc(O)nc12 C10H10N4O10P -3 Marvin 26.1 7 2026-09-22 @@ -42573,7 +42573,7 @@ CPD-4580 InChIKey ZLQSSFNCEUGGJF-NUESBDPTSA-N Marvin 26.1 7 2026-09-22 CPD-4581 SMILE C[C@H](CCC=C(C)C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 C27H42O 0 Marvin 26.1 7 2026-09-22 CPD-4581 InChI InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,19-20,23-24H,6,8-17H2,1-5H3/t19-,20+,23-,24+,26+,27-/m1/s1 C27H42O 0 Marvin 26.1 7 2026-09-22 CPD-4581 InChIKey AUNLIRXIJAVBNM-ZSBATXSLSA-N Marvin 26.1 7 2026-09-22 -CPD-4584 SMILE O.O.O.O.[V] H8O4V 0 Marvin 26.1 7 2026-09-22 +CPD-4584 SMILE O[V](O)([O-])=O H2O4V -1 Marvin 26.1 7 2026-09-22 CPD-4584 InChI InChI=1S/4H2O.V/h4*1H2; H8O4V 0 Marvin 26.1 7 2026-09-22 CPD-4584 InChIKey UDNKVWZQJWOCAZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-4585 SMILE CC(CCCc1ccccc1)\C=C\CCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCCC(OC(C)=O)C(C)Cc3ccccc3)O[C@@]1(C([O-])=O)[C@@](O)([C@H](O2)C([O-])=O)C([O-])=O C40H47O14 -3 Marvin 26.1 7 2026-09-22 @@ -42933,7 +42933,7 @@ CPD-4981 InChIKey YGWKXXYGDYYFJU-SSDOTTSWSA-N Marvin 26.1 7 2026-09-22 CPD-499 SMILE CC(O)(CCOP([O-])([O-])=O)CC([O-])=O C6H10O7P -3 Marvin 26.1 7 2026-09-22 CPD-499 InChI InChI=1S/C6H13O7P/c1-6(9,4-5(7)8)2-3-13-14(10,11)12/h9H,2-4H2,1H3,(H,7,8)(H2,10,11,12)/p-3/t6-/m1/s1 C6H10O7P -3 Marvin 26.1 7 2026-09-22 CPD-499 InChIKey OKZYCXHTTZZYSK-ZCFIWIBFSA-K Marvin 26.1 7 2026-09-22 -CPD-5 SMILE S.[Fe] H2FeS 0 Marvin 26.1 7 2026-09-22 +CPD-5 SMILE S=[Fe] FeS 0 Marvin 26.1 7 2026-09-22 CPD-5 InChI InChI=1S/Fe.H2S/h;1H2 H2FeS 0 Marvin 26.1 7 2026-09-22 CPD-5 InChIKey UEAPXUBSQXHZRE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-50 SMILE [NH3+]C([*])([*])C([O-])=O C2H3NO2R2 0 Marvin 26.1 7 2026-09-22 @@ -43057,7 +43057,7 @@ CPD-5242 SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1O[C@H](C CPD-526 SMILE O[C@H]1[C@H](O)[C@H](OC(=O)[C@H]1O)C=O C6H8O6 0 Marvin 26.1 7 2026-09-22 CPD-526 InChI InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1-5,8-10H/t2-,3-,4+,5+/m1/s1 C6H8O6 0 Marvin 26.1 7 2026-09-22 CPD-526 InChIKey JBQGSJDKHSBLDG-MBMOQRBOSA-N Marvin 26.1 7 2026-09-22 -CPD-527 SMILE S.[Pb] H2PbS 0 Marvin 26.1 7 2026-09-22 +CPD-527 SMILE [S]=[Pb] PbS 0 Marvin 26.1 7 2026-09-22 CPD-527 InChI InChI=1S/Pb.H2S.2H/h;1H2;; H4PbS 0 Marvin 26.1 7 2026-09-22 CPD-527 InChIKey NAEBZXXNDXJUMN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-529 SMILE C[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]2NC(N)=[NH2+])O[C@@H](C)[C@]1(O)C=O C21H41N7O15P 1 Marvin 26.1 7 2026-09-22 @@ -43105,7 +43105,7 @@ CPD-54 InChIKey QRZMXADUXZADTF-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 CPD-540 SMILE OCC1COP([O-])(=O)O1 C3H6O5P -1 Marvin 26.1 7 2026-09-22 CPD-540 InChI InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1 C3H6O5P -1 Marvin 26.1 7 2026-09-22 CPD-540 InChIKey PXLGNXWMKNZOAA-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-5401 SMILE [Cl-].[Hg+].[O-]S(=O)(=O)C1=CC=C=C[CH]1 C6H4ClHgO3S -1 Marvin 26.1 7 2026-09-22 +CPD-5401 SMILE [O-]S(=O)(=O)c1ccc([Hg]Cl)cc1 C6H4ClHgO3S -1 Marvin 26.1 7 2026-09-22 CPD-5401 InChI InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-2 C6H4ClHgO3S -1 Marvin 26.1 7 2026-09-22 CPD-5401 InChIKey XXEBDPRHFAWOND-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-541 SMILE OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O C9H18O11P -1 Marvin 26.1 7 2026-09-22 @@ -43326,7 +43326,7 @@ CPD-5804 InChIKey DZWLQKNUQNGEPR-HMUNZLOLSA-N Marvin 26.1 7 2026-09-22 CPD-581 SMILE CN(C)C=O C3H7NO 0 Marvin 26.1 7 2026-09-22 CPD-581 InChI InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3 C3H7NO 0 Marvin 26.1 7 2026-09-22 CPD-581 InChIKey ZMXDDKWLCZADIW-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-582 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1[S-])C(O)=NC(=[NH2+])[N-]3)n1cnc2c1[N-]C(=[NH2+])N=C2[O-] C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 +CPD-582 SMILE NC1=Nc2c(ncn2[C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]4NC5=C(N[C@H]4C4=C3S[Mo](=O)(=O)S4)C(=O)NC(N)=N5)[C@@H](O)[C@H]2O)C(=O)N1 C20H22MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 CPD-582 InChI InChI=1S/C20H24N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,9-10,17-18,24,31-32H,1-2H2,(H9-2,21,22,25,26,27,28,29,33,34,35,36,37,38,46,47);;2*1H2/q-2;+2;;/p-2/t4-,5-,6+,9-,10-,17-,18-;;;/m1.../s1 C20H26MoN10O15P2S2 -2 Marvin 26.1 7 2026-09-22 CPD-582 InChIKey HVEPWZQYHVTJMN-JNXJJIQFSA-L Marvin 26.1 7 2026-09-22 CPD-5821 SMILE O[C@]1(NC([O-])=NC1=[NH+]C([O-])=N)C([O-])=O C5H4N4O5 -2 Marvin 26.1 7 2026-09-22 @@ -43969,19 +43969,19 @@ CPD-6885 InChIKey MPXAWSABMVLIBU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-6886 SMILE Oc1cc([O-])cc2Oc3c(O)c([O-])ccc3C(=O)c12 C13H6O6 -2 Marvin 26.1 7 2026-09-22 CPD-6886 InChI InChI=1S/C13H8O6/c14-5-3-8(16)10-9(4-5)19-13-6(11(10)17)1-2-7(15)12(13)18/h1-4,14-16,18H/p-2 C13H6O6 -2 Marvin 26.1 7 2026-09-22 CPD-6886 InChIKey CCEBJWKUMKKCDF-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD-689 SMILE [Co++].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 +CPD-689 SMILE CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -4 Marvin 26.1 7 2026-09-22 CPD-689 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -2 Marvin 26.1 7 2026-09-22 CPD-689 InChIKey TXEZALITJAQKNV-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 CPD-69 SMILE [O-]C#N CNO -1 Marvin 26.1 7 2026-09-22 CPD-69 InChI InChI=1S/CHNO/c2-1-3/h3H/p-1 CNO -1 Marvin 26.1 7 2026-09-22 CPD-69 InChIKey XLJMAIOERFSOGZ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-690 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 +CPD-690 SMILE CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)[nH+]cnc13)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C55H69CoN11O15 -3 Marvin 26.1 7 2026-09-22 CPD-690 InChI InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H71CoN11O15 -1 Marvin 26.1 7 2026-09-22 CPD-690 InChIKey HEBYYDUTQOASHP-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 CPD-6901 SMILE C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C([O-])=N C12H16NO3 -1 Marvin 26.1 7 2026-09-22 CPD-6901 InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/p-1/b3-2+,6-5+/t10-,11-/m1/s1 C12H16NO3 -1 Marvin 26.1 7 2026-09-22 CPD-6901 InChIKey GVEZIHKRYBHEFX-NQQPLRFYSA-M Marvin 26.1 7 2026-09-22 -CPD-691 SMILE [Co++].[CH2][C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)[nH+]cnc12.CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC([O-])=N)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC([O-])=N)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=N)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=N C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 +CPD-691 SMILE CC1=C2N3[C@H]([C@H](CC(N)=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC(N)=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC(N)=O)C6(C)C)[Co--]345C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)[nH+]cnc13)[C@@H](CCC(N)=O)[C@]2(C)CC(N)=O C55H77CoN15O11 1 Marvin 26.1 7 2026-09-22 CPD-691 InChI InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 C55H75CoN15O11 -1 Marvin 26.1 7 2026-09-22 CPD-691 InChIKey KYELSFIQKXKZKU-NQYRMHKHSA-K Marvin 26.1 7 2026-09-22 CPD-692 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C=O C15H20O3 0 Marvin 26.1 7 2026-09-22 @@ -43990,7 +43990,7 @@ CPD-692 InChIKey RIKWDZWVHUIUAM-KICRZJJPSA-N Marvin 26.1 7 2026-09-22 CPD-693 SMILE C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C([O-])=O C15H19O4 -1 Marvin 26.1 7 2026-09-22 CPD-693 InChI InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/p-1/b6-5+,10-7-/t15-/m1/s1 C15H19O4 -1 Marvin 26.1 7 2026-09-22 CPD-693 InChIKey JLIDBLDQVAYHNE-YKALOCIXSA-M Marvin 26.1 7 2026-09-22 -CPD-694 SMILE [Co+].CC1=C2N[C@@](C)([C@@H]3N=C(C(C)=C4[NH+]=C(C=C5[NH+]=C1[C@@](C)(CC(N)=O)[C@@H]5CCC([O-])=O)C(C)(C)[C@@H]4CCC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]3CC([O-])=O)[C@@](C)(CC([O-])=N)[C@@H]2CCC([O-])=O C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 +CPD-694 SMILE CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O C45H56CoN6O12 -5 Marvin 26.1 7 2026-09-22 CPD-694 InChI InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40,51H,9-17,19-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+1/p-4/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H58CoN6O12 -3 Marvin 26.1 7 2026-09-22 CPD-694 InChIKey ZDKCFQXNBJZRSN-OKJGWHJPSA-J Marvin 26.1 7 2026-09-22 CPD-6941 SMILE OP([O-])(=O)CCCl C2H5ClO3P -1 Marvin 26.1 7 2026-09-22 @@ -44141,7 +44141,7 @@ CPD-6997 InChIKey CHAPEFQUHPSDAL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-6998 SMILE Oc1ccc(cc1)C1=COc2cc([O-])c(O)cc2C1=O C15H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-6998 InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H/p-1 C15H9O5 -1 Marvin 26.1 7 2026-09-22 CPD-6998 InChIKey GYLUFQJZYAJQDI-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-7 SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe] H8Fe4S4 0 Marvin 26.1 7 2026-09-22 +CPD-7 SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe]41 H4Fe4S4 0 Marvin 26.1 7 2026-09-22 CPD-7 InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2 H8Fe4S4 0 Marvin 26.1 7 2026-09-22 CPD-7 InChIKey PTTXNOSMDBWCQD-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-70 SMILE C[C@@H]([NH3+])C(=O)O[C@@H](COP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)COP([O-])(=O)OC[C@@H](O)C(O)[C@@H](O)C[*])[C@H](O)[C@H](O)COP([O-])([O-])=O C18H36NO22P3R -3 Marvin 26.1 7 2026-09-22 @@ -44157,13 +44157,13 @@ CPD-7002 InChIKey YJGANOFPASCZBK-WCNZLWBOSA-K Marvin 26.1 7 2026-09-22 CPD-7003 SMILE C[C@H](CCC[C@H](C)CCC=C(C)C)CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 CPD-7003 InChI InChI=1S/C20H40O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,15,18-19H,6-8,10-14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b20-15+/t18-,19-/m1/s1 C20H37O7P2 -3 Marvin 26.1 7 2026-09-22 CPD-7003 InChIKey VZBGWADXUJSBTI-PYDDKJGSSA-K Marvin 26.1 7 2026-09-22 -CPD-7004 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H71MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7004 SMILE CCc1c(C)c2cc3c(C=C)c(C)c4cc5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CC\C=C(/C)CCC=C(C)C)c6c7C(C(=O)OC)C(=O)c8c(C)c9cc1[n+]2[Mg--](n34)(n9c78)[n+]56 C55H68MgN4O5 0 Marvin 26.1 7 2026-09-22 CPD-7004 InChI InChI=1S/C55H70N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,26,28-30,33,37,41,51,57,61H,1,14-17,19,21-25,27H2,2-12H3;/q;+2/p+1/b32-20+,34-26+,42-28-,43-29-,47-30-,52-50-;/t33-,37+,41+,51?;/m1./s1 C55H71MgN4O5 3 Marvin 26.1 7 2026-09-22 CPD-7004 InChIKey NZQNKVRPFQWCAF-UPOLZRBWSA-O Marvin 26.1 7 2026-09-22 -CPD-7005 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H69MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7005 SMILE CCc1c(C)c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(=O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]5C)c5C(C(=O)OC)C(=O)c6c(C)c(cc1n2)n([Mg]n34)c56 C55H66MgN4O5 0 Marvin 26.1 7 2026-09-22 CPD-7005 InChI InChI=1S/C55H68N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,20,22,26,28-30,37,41,51,57,61H,1,14-17,19,21,23-25,27H2,2-12H3;/q;+2/p+1/b32-20+,33-22+,34-26+,42-28-,43-29-,47-30-,52-50-;/t37-,41-,51?;/m0./s1 C55H69MgN4O5 3 Marvin 26.1 7 2026-09-22 CPD-7005 InChIKey DEUDRJWHLUJFMK-GKQRUGJESA-O Marvin 26.1 7 2026-09-22 -CPD-7006 SMILE [Mg++].CCC1=C(C)/C2=C/C3=[NH+]/C(=C\C4=N/C(/[C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)[C@@H]4C)=C4/C(C(=O)OC)C([O-])=C5C(C)=C(\C=C\1/N\2)[NH+]=C45)/C(C)=C3C=C C55H73MgN4O5 3 Marvin 26.1 7 2026-09-22 +CPD-7006 SMILE CCc1c(C)c2cc3c(C=C)c(C)c4cc5[C@@H](C)[C@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCC=C(C)C)c6c7C(C(=O)OC)C(=O)c8c(C)c9cc1[n+]2[Mg--](n34)(n9c78)[n+]56 C55H70MgN4O5 0 Marvin 26.1 7 2026-09-22 CPD-7006 InChI InChI=1S/C55H72N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,18,26,28-30,32-33,37,41,51,57,61H,1,14-17,19-25,27H2,2-12H3;/q;+2/p+1/b34-26+,42-28-,43-29-,47-30-,52-50-;/t32-,33-,37+,41+,51?;/m1./s1 C55H73MgN4O5 3 Marvin 26.1 7 2026-09-22 CPD-7006 InChIKey HKFQBKGKPQYTLF-JLPYUTONSA-O Marvin 26.1 7 2026-09-22 CPD-701 SMILE Cc1ccc(cc1)[N+]([O-])=O C7H7NO2 0 Marvin 26.1 7 2026-09-22 @@ -44173,7 +44173,7 @@ CPD-7010 SMILE OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](Oc3ccc(C[C@H]([NH2+ CPD-7013 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H]3C)[C@@H](C(=O)OC)C7=O):[N]:25):[N]:1~6 C55H64MgN4O6 0 Marvin 26.1 7 2026-09-22 CPD-7014 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(C=O):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H31MgN4O6 -1 Marvin 26.1 7 2026-09-22 CPD-7015 SMILE C=CC1:C(C):C2:C:C3:[N]4->[Mg]56[N]:2:C:1:C:C1:C(CO):C(CC):C(:C:C2:C(C):C7:C(:C(:C:4[C@@H](CCC(=O)[O-])[C@@H]3C)C(C(=O)OC)C7=O):[N]:25):[N]:1~6 C35H33MgN4O6 -1 Marvin 26.1 7 2026-09-22 -CPD-7016 SMILE [Mg++].CCc1c(CO)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4C(C(=O)OC)C(=O)c5c(C)c(cc1[nH]2)nc45)c(C)c3C=C C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 +CPD-7016 SMILE CCc1c(CO)c2cc3c(C=C)c(C)c4cc5nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)c5C(C(=O)OC)C(=O)c6c(C)c(cc1n2)n([Mg]n34)c56 C55H72MgN4O6 0 Marvin 26.1 7 2026-09-22 CPD-7016 InChI InChI=1S/C55H74N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-29,31-33,36,40,51,56-57,60H,1,13-24,26,30H2,2-11H3;/q;+2/b34-25+,42-27-,43-27-,44-28-,45-29-,46-28-,47-29-,52-50-;/t32-,33-,36+,40+,51?;/m1./s1 C55H74MgN4O6 2 Marvin 26.1 7 2026-09-22 CPD-7016 InChIKey AJKVQKOUBHTGRS-MKSFNABCSA-N Marvin 26.1 7 2026-09-22 CPD-7018 SMILE OC[C@@H]1O[C@H](Oc2cc(C[C@@H](OC(=O)\C=C\c3ccc(O)c(O)c3)C([O-])=O)ccc2O)[C@@H](O)[C@H](O)[C@H]1O C24H25O13 -1 Marvin 26.1 7 2026-09-22 @@ -44532,10 +44532,10 @@ CPD-7158 InChIKey ALAJATOGWWBPQT-NSCWJZNLSA-N Marvin 26.1 7 2026-09-22 CPD-716 SMILE CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H48O4 0 Marvin 26.1 7 2026-09-22 CPD-716 InChI InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1 C28H48O4 0 Marvin 26.1 7 2026-09-22 CPD-716 InChIKey SBSXXCCMIWEPEE-GZKYLSGOSA-N Marvin 26.1 7 2026-09-22 -CPD-7162 SMILE [Co+].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 +CPD-7162 SMILE C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)[C@H]3N4C2=C(C)C2=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co-4]457[n+]3cn([C@H]4O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]4O)c1ccc(O)cc31)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]2CCC(N)=O C60H84CoN13O15P -1 Marvin 26.1 7 2026-09-22 CPD-7162 InChI InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+1/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1 C60H83CoN13O15P -2 Marvin 26.1 7 2026-09-22 CPD-7162 InChIKey CZOAGDFHXVBGHF-NCVPRIERSA-K Marvin 26.1 7 2026-09-22 -CPD-7163 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=N)[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=[NH2+])OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[n-]c2cc(O)ccc12 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 +CPD-7163 SMILE NC(=O)CC[C@@H]1C2=[N+]3[Co-3]456([N+]7=C([C@H](C(C)(C)C7=C2)CCC(N)=O)C(C)=C2N4[C@H]([C@@H]([C@]2(CCC(NC[C@@H](C)OP(=O)(O[C@H]2[C@H]([C@@H](n4c7c(cc(O)cc7)[n+]5c4)O[C@@H]2CO)O)[O-])=O)C)CC(N)=O)[C@]2([C@@](CC(N)=O)([C@@H](C(=[N+]62)C(C)=C3[C@]1(CC(N)=O)C)CCC(N)=O)C)C)C C61H87CoN13O15P 0 Marvin 26.1 7 2026-09-22 CPD-7163 InChI InChI=1S/C60H86N13O15P.CH3.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H3;/q;;+2/p-3/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1 C61H86CoN13O15P -1 Marvin 26.1 7 2026-09-22 CPD-7163 InChIKey VPKSATWUTVJDMY-CXCINMATSA-K Marvin 26.1 7 2026-09-22 CPD-7164 SMILE CC[C@@]12CC(C(=O)OC)=C3Nc4cc(OC)ccc4[C@@]33CC[NH+](CC=C1)[C@@H]23 C22H27N2O3 1 Marvin 26.1 7 2026-09-22 @@ -44867,7 +44867,7 @@ CPD-7386 InChIKey PWORRIQTGXEXBH-GQUPQBGVSA-M Marvin 26.1 7 2026-09-22 CPD-7387 SMILE OC1CC[NH2+]C1 C4H10NO 1 Marvin 26.1 7 2026-09-22 CPD-7387 InChI InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/p+1 C4H10NO 1 Marvin 26.1 7 2026-09-22 CPD-7387 InChIKey JHHZLHWJQPUNKB-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 -CPD-7388 SMILE [Hg].[O-]C(=O)C1=CC=C=C[CH]1 C7H4HgO2 -1 Marvin 26.1 7 2026-09-22 +CPD-7388 SMILE [O-]C(=O)c1ccc([Hg])cc1 C7H4HgO2 -1 Marvin 26.1 7 2026-09-22 CPD-7388 InChI InChI=1S/C7H5O2.Hg/c8-7(9)6-4-2-1-3-5-6;/h2-5H,(H,8,9);/p-1 C7H4HgO2 -1 Marvin 26.1 7 2026-09-22 CPD-7388 InChIKey FVFZSVRSDNUCGG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-7389 SMILE Oc1ccc2C(=O)\C(Oc2c1)=C\c1ccc(O)c(O)c1 C15H10O5 0 Marvin 26.1 7 2026-09-22 @@ -44960,7 +44960,7 @@ CPD-7422 InChIKey IGABZIVJSNQMPZ-DWQNOKSTSA-N Marvin 26.1 7 2026-09-22 CPD-7424 SMILE C/C(/C=C/C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O C40H56O4 0 Marvin 26.1 7 2026-09-22 CPD-7424 InChI InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20-/t22?,33-,34-,38+,39+,40-/m0/s1 C40H56O4 0 Marvin 26.1 7 2026-09-22 CPD-7424 InChIKey PGYAYSRVSAJXTE-FTLOKQSXSA-N Marvin 26.1 7 2026-09-22 -CPD-7425 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3[NH+]=C([C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)C3=C(O)CC[C@H]5[C@H](CC([O-])=O)C(CC1=N2)N=C35)=N4 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 +CPD-7425 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni--]45N6C(=C3)[C@@H](CC([O-])=O)[C@H](CCC([O-])=O)C6=C3C6=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)[C@@H]6CCC3=O C42H46N6NiO13 -4 Marvin 26.1 7 2026-09-22 CPD-7425 InChI InChI=1S/C42H52N6O13.Ni/c1-40(16-30(43)50)22(5-9-33(54)55)27-15-42-41(2,17-31(51)48-42)23(6-10-34(56)57)26(47-42)13-24-20(11-35(58)59)19(4-8-32(52)53)39(45-24)37-28(49)7-3-18-21(12-36(60)61)25(46-38(18)37)14-29(40)44-27;/h13,18-23,25,27,49H,3-12,14-17H2,1-2H3,(H2,43,50)(H,48,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);/q;+2/p-5/t18-,19-,20-,21-,22+,23+,25?,27-,40-,41-,42-;/m0./s1 C42H47N6NiO13 -3 Marvin 26.1 7 2026-09-22 CPD-7425 InChIKey CHVWTBUDWUYSFF-KSSXDADGSA-I Marvin 26.1 7 2026-09-22 CPD-743 SMILE O=C1C2CC3CC(C2)CC1C3 C10H14O 0 Marvin 26.1 7 2026-09-22 @@ -45018,16 +45018,16 @@ CPD-7560 InChIKey WCRHLQJCUOBAKM-QASSWSFNSA-M Marvin 26.1 7 2026-09-22 CPD-7561 SMILE C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4 C15H22O5 0 Marvin 26.1 7 2026-09-22 CPD-7561 InChI InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1 C15H22O5 0 Marvin 26.1 7 2026-09-22 CPD-7561 InChIKey BLUAFEHZUWYNDE-DCJAHCNHSA-N Marvin 26.1 7 2026-09-22 -CPD-7564 SMILE [Ni++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 +CPD-7564 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3c(CC([O-])=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(CC([O-])=O)c6cc7[n+]8c(cc1n2[Ni--]8(n56)[n+]34)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O C42H36N4NiO16 -8 Marvin 26.1 7 2026-09-22 CPD-7564 InChI InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38N4NiO16 -6 Marvin 26.1 7 2026-09-22 CPD-7564 InChIKey KIAHYABGXFSQNZ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 -CPD-7590 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7590 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)c2cc3c(CC([O-])=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(CC([O-])=O)c6cc7[n+]8c(cc1n2[Ni--]8(n56)[n+]34)[C@@H](CCC([O-])=O)[C@]7(C)CC(N)=O C42H40N6NiO14 -6 Marvin 26.1 7 2026-09-22 CPD-7590 InChI InChI=1S/C42H48N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-16,23-24,45-46H,3-12,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H41N6NiO14 -5 Marvin 26.1 7 2026-09-22 CPD-7590 InChIKey KNPRMHBPQFJCQK-MFRBLRMISA-G Marvin 26.1 7 2026-09-22 -CPD-7591 SMILE [Ni++].C[C@]1(CC([O-])=N)[C@H](CCC([O-])=O)[C@@H]2\C=C3/[NH+]=C(C=C4NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-22 +CPD-7591 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C=C3[N+]4=C(C=C5C(CC([O-])=O)[C@H](CCC([O-])=O)C6=CC7=[N+]8C(CC1=[N+]2[Ni--]48N56)[C@@H](CC([O-])=O)C7CCC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC(N)=O C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 CPD-7591 InChI InChI=1S/C42H54N6O14.Ni/c1-41(17-33(43)49)23(5-9-37(55)56)29-14-27-21(11-39(59)60)19(3-7-35(51)52)25(45-27)13-26-20(4-8-36(53)54)22(12-40(61)62)28(46-26)15-31-42(2,18-34(44)50)24(6-10-38(57)58)30(48-31)16-32(41)47-29;/h13-14,16,19-24,28,30,45H,3-12,15,17-18H2,1-2H3,(H2,43,49)(H2,44,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/b25-13?,27-14?,32-16-;/t19-,20?,21?,22-,23+,24+,28?,30-,41-,42-;/m0./s1 C42H48N6NiO14 -4 Marvin 26.1 7 2026-09-22 CPD-7591 InChIKey IKLJISDWJAQYEG-YIMHMQNZSA-H Marvin 26.1 7 2026-09-22 -CPD-7592 SMILE [Ni++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34N=C([O-])C[C@@]3(C)[C@H](CCC([O-])=O)C(C=C3NC(=CC5=NC(CC1=N2)[C@@H](CC([O-])=O)C5CCC([O-])=O)[C@@H](CCC([O-])=O)[C@@H]3CC([O-])=O)=N4 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 +CPD-7592 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)[C@@H]2C[C@]34NC(=O)C[C@@]3(C)[C@H](CCC([O-])=O)C3=[N+]4[Ni--]45N6C(=CC7=[N+]4C(CC1=[N+]25)[C@@H](CC([O-])=O)C7CCC([O-])=O)[C@H](CCC([O-])=O)[C@H](CC([O-])=O)C6=C3 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 CPD-7592 InChI InChI=1S/C42H54N6O14.Ni/c1-40(17-32(43)49)23(5-9-36(55)56)30-16-42-41(2,18-33(50)48-42)24(6-10-37(57)58)29(47-42)14-27-21(11-38(59)60)19(3-7-34(51)52)25(44-27)13-26-20(4-8-35(53)54)22(12-39(61)62)28(45-26)15-31(40)46-30;/h13-14,19-24,28,30,44H,3-12,15-18H2,1-2H3,(H2,43,49)(H,48,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/t19-,20?,21-,22-,23+,24+,28?,30-,40-,41-,42-;/m0./s1 C42H47N6NiO14 -5 Marvin 26.1 7 2026-09-22 CPD-7592 InChIKey IEHAGFYMCUVQAF-VVFRLTQYSA-G Marvin 26.1 7 2026-09-22 CPD-7598 SMILE CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=NCCO C22H37NO2 0 Marvin 26.1 7 2026-09-22 @@ -45762,7 +45762,7 @@ CPD-790 InChIKey CCBAAZXPXFYPBE-BYDSUWOYSA-N Marvin 26.1 7 2026-09-22 CPD-7901 SMILE CCCCCCCCCCCC(C)=O C13H26O 0 Marvin 26.1 7 2026-09-22 CPD-7901 InChI InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 C13H26O 0 Marvin 26.1 7 2026-09-22 CPD-7901 InChIKey CYIFVRUOHKNECG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-7903 SMILE [Fe++].C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H40FeN5O15 -5 Marvin 26.1 7 2026-09-22 +CPD-7903 SMILE C[C@]1(CC(N)=O)[C@H](CCC([O-])=O)c2cc3[n+]4c(cc5c(CC([O-])=O)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(CC([O-])=O)c8cc1n2[Fe--]4(n56)[n+]78)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38FeN5O15 -7 Marvin 26.1 7 2026-09-22 CPD-7903 InChI InChI=1S/C42H47N5O15.Fe/c1-41(17-33(43)48)24(6-10-37(55)56)30-16-32-42(2,18-40(61)62)23(5-9-36(53)54)29(46-32)14-27-21(11-38(57)58)19(3-7-34(49)50)25(44-27)13-26-20(4-8-35(51)52)22(12-39(59)60)28(45-26)15-31(41)47-30;/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H2,43,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H40FeN5O15 -5 Marvin 26.1 7 2026-09-22 CPD-7903 InChIKey XAGXVBGYRGGZTJ-MFRBLRMISA-G Marvin 26.1 7 2026-09-22 CPD-7904 SMILE CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)=O C33H66O 0 Marvin 26.1 7 2026-09-22 @@ -46194,10 +46194,10 @@ CPD-8121 InChIKey HQPCSDADVLFHHO-LTKCOYKYSA-M Marvin 26.1 7 2026-09-22 CPD-8122 SMILE Nc1[nH+]cnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]3NC4=C(N[C@H]3C(S)=C2S)C(O)=NC(=[NH2+])[N-]4)[C@@H](O)[C@H]1O C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 CPD-8122 InChI InChI=1S/C20H25N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32H,1-2H2,(H9-,21,22,23,24,27,28,29,33,34,35,36,37,45,46)/q-1/t5-,6-,7+,10-,11-,18-,19-/m1/s1 C20H25N10O12P2S2 -1 Marvin 26.1 7 2026-09-22 CPD-8122 InChIKey SWDYIUFVABDUKQ-YPRLVJTJSA-N Marvin 26.1 7 2026-09-22 -CPD-8123 SMILE O.O.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16MoN5O8PS2 0 Marvin 26.1 7 2026-09-22 +CPD-8123 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo](=O)(=O)S2)C(=O)N1 C10H10MoN5O8PS2 -2 Marvin 26.1 7 2026-09-22 CPD-8123 InChI InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H16MoN5O8PS2 0 Marvin 26.1 7 2026-09-22 CPD-8123 InChIKey VUKICSJFFDCESC-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 -CPD-8124 SMILE O.S.[Mo++].OC1=NC(=[NH2+])NC2=C1N[C@@H]1[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C1S C10H16MoN5O7PS3 0 Marvin 26.1 7 2026-09-22 +CPD-8124 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C2=C3S[Mo](=O)(=S)S2)C(=O)N1 C10H10MoN5O7PS3 -2 Marvin 26.1 7 2026-09-22 CPD-8124 InChI InChI=1S/C10H14N5O6PS2.Mo.H2O.H2S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2/t2-,3+,9-;;;/m1.../s1 C10H16MoN5O7PS3 0 Marvin 26.1 7 2026-09-22 CPD-8124 InChIKey DGWROKACVVSIEY-JSUDGWJLSA-L Marvin 26.1 7 2026-09-22 CPD-8127 SMILE CCC[N+]([O-])=O C3H7NO2 0 Marvin 26.1 7 2026-09-22 @@ -46362,22 +46362,22 @@ CPD-8204 InChIKey NPDSHTNEKLQQIJ-SIGMCMEVSA-M Marvin 26.1 7 2026-09-22 CPD-8207 SMILE OC(=S)c1cccc(n1)C([S-])=O C7H4NO2S2 -1 Marvin 26.1 7 2026-09-22 CPD-8207 InChI InChI=1S/C7H5NO2S2/c9-6(11)4-2-1-3-5(8-4)7(10)12/h1-3H,(H,9,11)(H,10,12)/p-1 C7H4NO2S2 -1 Marvin 26.1 7 2026-09-22 CPD-8207 InChIKey SSRIAMRLMUFTNV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8208 SMILE [Cl-].[Cu+4].SC(=O)C1=CC=CC(N1)C([S-])=O C7H6ClCuNO2S2 2 Marvin 26.1 7 2026-09-22 +CPD-8208 SMILE Cl[Cu]12SC(=O)C3C=CC=C(N13)C(=O)S2 C7H4ClCuNO2S2 0 Marvin 26.1 7 2026-09-22 CPD-8208 InChI InChI=1S/C7H7NO2S2.ClH.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;/h1-4,8H,(H,9,11)(H,10,12);1H;/q;;+4/p-2 C7H6ClCuNO2S2 2 Marvin 26.1 7 2026-09-22 CPD-8208 InChIKey DRRFZXMSDRYXQK-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD-8209 SMILE [Cl-].[Cl-].[Cu+4].[S]C(=O)C1NC(=CC=C1)C(S)=O C7H6Cl2CuNO2S2 2 Marvin 26.1 7 2026-09-22 +CPD-8209 SMILE [S]C(=O)C1C=CC=C2N1[Cu](Cl)(Cl)SC2=O C7H4Cl2CuNO2S2 0 Marvin 26.1 7 2026-09-22 CPD-8209 InChI InChI=1S/C7H6NO2S2.2ClH.Cu/c9-6(11)4-2-1-3-5(8-4)7(10)12;;;/h1-4,8H,(H,10,12);2*1H;/q;;;+4/p-2 C7H6Cl2CuNO2S2 2 Marvin 26.1 7 2026-09-22 CPD-8209 InChIKey RIZTYZWVRSINEW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-821 SMILE C[N+]1(C)CCC[C@H]1C([O-])=O C7H13NO2 0 Marvin 26.1 7 2026-09-22 CPD-821 InChI InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 C7H13NO2 0 Marvin 26.1 7 2026-09-22 CPD-821 InChIKey CMUNUTVVOOHQPW-LURJTMIESA-N Marvin 26.1 7 2026-09-22 -CPD-8210 SMILE [Cl-].[Cl-].[Cu+4].[O-]C(=S)C1=CC=CC([NH2+]1)C(=O)SC(Cl)(Cl)Cl C8H6Cl5CuNO2S2 2 Marvin 26.1 7 2026-09-22 +CPD-8210 SMILE ClC(Cl)(Cl)SC(=O)C1C=CC=C2N1[Cu](Cl)(Cl)SC2=O C8H4Cl5CuNO2S2 0 Marvin 26.1 7 2026-09-22 CPD-8210 InChI InChI=1S/C8H6Cl3NO2S2.2ClH.Cu/c9-8(10,11)16-7(14)5-3-1-2-4(12-5)6(13)15;;;/h1-3,5,12H,(H,13,15);2*1H;/q;;;+4/p-2 C8H6Cl5CuNO2S2 2 Marvin 26.1 7 2026-09-22 CPD-8210 InChIKey LSKXIJORCGJLOX-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-8211 SMILE [S-]C(Cl)(Cl)Cl CCl3S -1 Marvin 26.1 7 2026-09-22 CPD-8211 InChI InChI=1S/CHCl3S/c2-1(3,4)5/h5H/p-1 CCl3S -1 Marvin 26.1 7 2026-09-22 CPD-8211 InChIKey ILSVYQNRDXIWLK-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8212 SMILE [Cl-].[Cu+4].[O-]C(=O)C1NC(=CC=C1)C(S)=O C7H6ClCuNO3S 2 Marvin 26.1 7 2026-09-22 +CPD-8212 SMILE Cl[Cu]12OC(=O)C3C=CC=C(N13)C(=O)S2 C7H4ClCuNO3S 0 Marvin 26.1 7 2026-09-22 CPD-8212 InChI InChI=1S/C7H7NO3S.ClH.Cu/c9-6(10)4-2-1-3-5(8-4)7(11)12;;/h1-4,8H,(H,9,10)(H,11,12);1H;/q;;+4/p-2 C7H6ClCuNO3S 2 Marvin 26.1 7 2026-09-22 CPD-8212 InChIKey JQHPDYMTXAKFQW-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-8213 SMILE ClC(Cl)=S CCl2S 0 Marvin 26.1 7 2026-09-22 @@ -47991,22 +47991,22 @@ CPD-8863 InChIKey ZFCFBWSVQWGOJJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD-8864 SMILE N#CCCCC#N C5H6N2 0 Marvin 26.1 7 2026-09-22 CPD-8864 InChI InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 C5H6N2 0 Marvin 26.1 7 2026-09-22 CPD-8864 InChIKey ZTOMUSMDRMJOTH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-8865 SMILE [CH3].[Cl-].[Hg+] CH3ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-8865 SMILE C[Hg]Cl CH3ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8865 InChI InChI=1S/CH3.ClH.Hg/h1H3;1H;/q;;+1/p-1 CH3ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8865 InChIKey BABMCXWQNSQAOC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8866 SMILE [Cl-].[Hg+].[CH2]CCC C4H9ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-8866 SMILE CCCC[Hg]Cl C4H9ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8866 InChI InChI=1S/C4H9.ClH.Hg/c1-3-4-2;;/h1,3-4H2,2H3;1H;/q;;+1/p-1 C4H9ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8866 InChIKey OKPMTXZRMGMMOO-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8867 SMILE [Br-].[Hg+].C[CH]CC C4H9BrHg 0 Marvin 26.1 7 2026-09-22 +CPD-8867 SMILE [Br-].CCC(C)[Hg+] C4H9BrHg 0 Marvin 26.1 7 2026-09-22 CPD-8867 InChI InChI=1S/C4H9.BrH.Hg/c1-3-4-2;;/h3H,4H2,1-2H3;1H;/q;;+1/p-1 C4H9BrHg 0 Marvin 26.1 7 2026-09-22 CPD-8867 InChIKey SCGOAUOZMMKZOV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8868 SMILE [Br-].[Hg+].C\C=C\[C]=O C4H5BrHgO 0 Marvin 26.1 7 2026-09-22 +CPD-8868 SMILE C\C=C\C(=O)[Hg]Br C4H5BrHgO 0 Marvin 26.1 7 2026-09-22 CPD-8868 InChI InChI=1S/C4H5O.BrH.Hg/c1-2-3-4-5;;/h2-3H,1H3;1H;/q;;+1/p-1 C4H5BrHgO 0 Marvin 26.1 7 2026-09-22 CPD-8868 InChIKey PKFKBDRZNBETFM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8869 SMILE [Br-].[Hg+].[CH]=C C2H3BrHg 0 Marvin 26.1 7 2026-09-22 +CPD-8869 SMILE Br[Hg]C=C C2H3BrHg 0 Marvin 26.1 7 2026-09-22 CPD-8869 InChI InChI=1S/C2H3.BrH.Hg/c1-2;;/h1H,2H2;1H;/q;;+1/p-1 C2H3BrHg 0 Marvin 26.1 7 2026-09-22 CPD-8869 InChIKey OQVRDHYBLMZDEQ-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-8870 SMILE [Cl-].[Hg+].C[C]=CC C4H7ClHg 0 Marvin 26.1 7 2026-09-22 +CPD-8870 SMILE C\C=C(/C)[Hg]Cl C4H7ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8870 InChI InChI=1S/C4H7.ClH.Hg/c1-3-4-2;;/h3H,1-2H3;1H;/q;;+1/p-1 C4H7ClHg 0 Marvin 26.1 7 2026-09-22 CPD-8870 InChIKey IPICHZZBNWXBTM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-8871 SMILE Fc1ccccc1 C6H5F 0 Marvin 26.1 7 2026-09-22 @@ -48326,7 +48326,7 @@ CPD-9007 InChIKey NPSPRYXPOGPCPM-TYASJMOZSA-L Marvin 26.1 7 2026-09-22 CPD-9009 SMILE [O-]C(=O)COc1ccc(Cl)cc1Cl C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 CPD-9009 InChI InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)/p-1 C8H5Cl2O3 -1 Marvin 26.1 7 2026-09-22 CPD-9009 InChIKey OVSKIKFHRZPJSS-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD-901 SMILE [Hg+].CC([O-])=O.[c]1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 +CPD-901 SMILE CC(=O)O[Hg]c1ccccc1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 CPD-901 InChI InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1 C8H8HgO2 0 Marvin 26.1 7 2026-09-22 CPD-901 InChIKey XEBWQGVWTUSTLN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-9010 SMILE [F-].[Na+].OP([O-])([O-])=O HFNaO4P -2 Marvin 26.1 7 2026-09-22 @@ -48389,46 +48389,46 @@ CPD-9030 InChIKey RZOKQIPOABEQAM-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD-9035 SMILE CS(=N)(=O)CC[C@H]([NH3+])C([O-])=O C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 CPD-9035 InChI InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 C5H12N2O3S 0 Marvin 26.1 7 2026-09-22 CPD-9035 InChIKey SXTAYKAGBXMACB-DPVSGNNYSA-N Marvin 26.1 7 2026-09-22 -CPD-9037 SMILE [CH3].[Co++].C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-22 +CPD-9037 SMILE C12=C(C3=[N+]4C(=CC5=[N+]6C(=C(C7=[N+]8[C@](C)([C@](C)([C@@H]7CCC(N)=O)CC(N)=O)[C@H]7[C@@H]([C@@]1(C)CCC(NC[C@H](OP([O-])(O[C@@H]1[C@H](O[C@H](n9c%10c([n+](c9)[Co-3]468(C)N27)cc(C)c(C)c%10)[C@@H]1O)CO)=O)C)=O)CC(N)=O)C)[C@](C)([C@@H]5CCC(N)=O)CC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)C C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-9037 InChI InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C63H91CoN13O14P 0 Marvin 26.1 7 2026-09-22 CPD-9037 InChIKey JEWJRMKHSMTXPP-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 CPD-9038 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=N\C1=C/c1[nH]c(Cc3[nH]c(Cc4[nH]c(C2)c(CC([O-])=O)c4CCC([O-])=O)c(CC([O-])=O)c3CCC([O-])=O)c(CCC([O-])=O)c1CC([O-])=O C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 CPD-9038 InChI InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/p-8/b32-16-/t24-,41+/m1/s1 C41H38N4O16 -8 Marvin 26.1 7 2026-09-22 CPD-9038 InChIKey CJLVUWULFKHGFB-NZCAJUPMSA-F Marvin 26.1 7 2026-09-22 -CPD-9039 SMILE [Co++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[NH+]\C(=C/c4[nH]c(Cc5[nH]c(\C=C1/N2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9039 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=Cc3c(CC([O-])=O)c(CCC([O-])=O)c4Cc5c(CCC([O-])=O)c(CC([O-])=O)c6C=C7[N+]8=C(C=C1[NH+]2[Co--]8(n34)n56)[C@@H](CCC([O-])=O)[C@]7(C)CC([O-])=O C42H38CoN4O16 -8 Marvin 26.1 7 2026-09-22 CPD-9039 InChI InChI=1S/C42H48N4O16.Co/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h14-16,23-24,43-44,46H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-7/b29-14-,30-16?,31-15-;/t23-,24-,41+,42+;/m1./s1 C42H41CoN4O16 -5 Marvin 26.1 7 2026-09-22 CPD-9039 InChIKey XIDWUOYCKZHTBQ-CJSSNSMFSA-G Marvin 26.1 7 2026-09-22 CPD-904 SMILE C[NH+]1CCC[C@H]1C([O-])=O C6H11NO2 0 Marvin 26.1 7 2026-09-22 CPD-904 InChI InChI=1S/C6H11NO2/c1-7-4-2-3-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 C6H11NO2 0 Marvin 26.1 7 2026-09-22 CPD-904 InChIKey CWLQUGTUXBXTLF-YFKPBYRVSA-N Marvin 26.1 7 2026-09-22 -CPD-9040 SMILE [Co++].C\C1=C2\[NH+]=C(C=C3[NH+]=C(C=C4NC(Cc5[nH]c1c(CC([O-])=O)c5CCC([O-])=O)=C(CCC([O-])=O)C4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9040 SMILE CC1=C2[N+]3=C(C=C4[NH+]5C(=CC6=[N+]7C([CH-]c8c(CCC([O-])=O)c(CC([O-])=O)c1n8[Co--]357)=C(CCC([O-])=O)C6CC([O-])=O)[C@@H](CCC([O-])=O)[C@]4(C)CC([O-])=O)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C43H40CoN4O16 -8 Marvin 26.1 7 2026-09-22 CPD-9040 InChI InChI=1S/C43H50N4O16.Co/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30;/h15-16,22,24-25,44,46H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b28-15?,31-16?,41-19-;/t22?,24-,25-,42+,43+;/m1./s1 C43H44CoN4O16 -4 Marvin 26.1 7 2026-09-22 CPD-9040 InChIKey AULILOFIFKPVHV-XLHXMSHGSA-H Marvin 26.1 7 2026-09-22 -CPD-9041 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(Cc5[nH]c(CC6=NC(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)[C@@]12N3)c(CCC([O-])=O)c5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9041 SMILE CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C([CH-]c6c(CC([O-])=O)c(CCC([O-])=O)c7[CH-]C8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)[C@@]12N3[Co--]59n67)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C44H41CoN4O16 -9 Marvin 26.1 7 2026-09-22 CPD-9041 InChI InChI=1S/C44H52N4O16.Co/c1-20-44-40-25(14-37(59)60)41(2,12-11-35(55)56)30(47-40)16-27-21(5-8-32(49)50)22(13-36(57)58)26(45-27)15-28-23(6-9-33(51)52)42(3,18-38(61)62)31(46-28)17-29(48-44)24(7-10-34(53)54)43(44,4)19-39(63)64-20;/h17,20,24,45,48H,5-16,18-19H2,1-4H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t20?,24-,41-,42+,43+,44+;/m1./s1 C44H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 CPD-9041 InChIKey BLPXKNMLQPIKAF-CDNVWSQKSA-H Marvin 26.1 7 2026-09-22 -CPD-9042 SMILE [Co++].CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[NH+]C(C[C@]5(C)NC(=CC6=[NH+]C(=C(CC([O-])=O)[C@@]6(C)CCC([O-])=O)C12N3)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 +CPD-9042 SMILE CC1OC(=O)C[C@@]2(C)[C@H](CCC([O-])=O)C3=CC4=[N+]5C(C[C@]6(C)[NH+]7C(=CC8=[N+]9C(=C(CC([O-])=O)[C@@]8(C)CCC([O-])=O)C12N3[Co--]579)C(CCC([O-])=O)=C6CC([O-])=O)=C(CCC([O-])=O)[C@]4(C)CC([O-])=O C45H46CoN4O16 -6 Marvin 26.1 7 2026-09-22 CPD-9042 InChI InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 C45H49CoN4O16 -3 Marvin 26.1 7 2026-09-22 CPD-9042 InChIKey HYXMTHXRKYSLTG-IBAGIMPYSA-I Marvin 26.1 7 2026-09-22 -CPD-9043 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC(=N1)C(CCC([O-])=O)=C2CC([O-])=O)=N5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9043 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(C[C@@]5(C)C(CC([O-])=O)=C(CCC([O-])=O)C6=[N+]5[Co--]44N2[C@@]1(C)C1=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C6)=[N+]41)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O C44H45CoN4O16 -7 Marvin 26.1 7 2026-09-22 CPD-9043 InChI InChI=1S/C44H54N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,40-,41+,42+,43+,44+;/m1./s1 C44H47CoN4O16 -5 Marvin 26.1 7 2026-09-22 CPD-9043 InChIKey HROYCOMDXNHUGS-IICGDJHVSA-G Marvin 26.1 7 2026-09-22 -CPD-9044 SMILE [Co++].CC12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 +CPD-9044 SMILE C[C@@]1(CCC([O-])=O)[C@@H](CC([O-])=O)[C@H]2[N+]3=C1C=C1[NH+]4C(C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C6=[N+]5[Co--]34N3C(=C6)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]23C)C(CC([O-])=O)=C1CCC([O-])=O C44H47CoN4O16 -7 Marvin 26.1 7 2026-09-22 CPD-9044 InChI InChI=1S/C44H56N4O16.Co/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39;/h16-17,23,25,39,47-48H,6-15,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64);/q;+2/p-7/t23-,25+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H49CoN4O16 -5 Marvin 26.1 7 2026-09-22 CPD-9044 InChIKey JFTMRHZJHXWJIQ-KKDNDJEHSA-G Marvin 26.1 7 2026-09-22 -CPD-9045 SMILE [Co++].CC1C2=N[C@@](C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(=[NH+]3)\C(C)=C3/N[C@@](C)([C@@H]4N=C1[C@](C)(CCC([O-])=O)[C@H]4CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)=C2CCC([O-])=O C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9045 SMILE CC1C2=[N+]3[C@@](C)(CC4=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C5=[N+]4[Co--]33N4C([C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]4(C)[C@H]4[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C1=[N+]34)=C5C)C(C)=C2CCC([O-])=O C45H52CoN4O14 -6 Marvin 26.1 7 2026-09-22 CPD-9045 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 C45H54CoN4O14 -4 Marvin 26.1 7 2026-09-22 CPD-9045 InChIKey VRQQVVAJGCEBJL-KULNHNNRSA-H Marvin 26.1 7 2026-09-22 CPD-9046 SMILE S(Sc1ccncc1)c1ccncc1 C10H8N2S2 0 Marvin 26.1 7 2026-09-22 CPD-9046 InChI InChI=1S/C10H8N2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H C10H8N2S2 0 Marvin 26.1 7 2026-09-22 CPD-9046 InChIKey UHBAPGWWRFVTFS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD-9047 SMILE [Co++].C[C@@]12CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4NC(C5=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(C=C(N1)C(CCC([O-])=O)=C2CC([O-])=O)=[NH+]5)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 +CPD-9047 SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)C2=CC3=[N+]4C(C[C@]5(C)[NH+]6C(=CC7=[N+]8C(C1N2[Co--]468)=C(CC([O-])=O)[C@@]7(C)CCC([O-])=O)C(CCC([O-])=O)=C5CC([O-])=O)=C(CCC([O-])=O)[C@]3(C)CC([O-])=O C43H43CoN4O16 -7 Marvin 26.1 7 2026-09-22 CPD-9047 InChI InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,39,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-6/t21-,39?,40-,41+,42+,43+;/m1./s1 C43H46CoN4O16 -4 Marvin 26.1 7 2026-09-22 CPD-9047 InChIKey DFKNELCGWHQBIH-FXQXZVRQSA-H Marvin 26.1 7 2026-09-22 -CPD-9048 SMILE [Co++].CC1C2=NC(C)(CC3=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C(C=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)=[NH+]3)C(C)=C2CCC([O-])=O C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 +CPD-9048 SMILE CC1C2=[N+]3C(C)(CC4=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C5=[N+]4[Co--]33N4C(=C5)[C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]4(C)[C@H]4[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C1=[N+]34)C(C)=C2CCC([O-])=O C44H50CoN4O14 -6 Marvin 26.1 7 2026-09-22 CPD-9048 InChI InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-6/t21?,25-,26+,39-,40-,41+,42+,43?,44+;/m1./s1 C44H52CoN4O14 -4 Marvin 26.1 7 2026-09-22 CPD-9048 InChIKey PMPVQIRORLICIO-LBSHSCIKSA-H Marvin 26.1 7 2026-09-22 -CPD-9049 SMILE [Co++].CC1=C2[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC([O-])=O)[C@H]5CC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]4CCC([O-])=O)[C@@](C)(CC([O-])=O)[C@@H]3CCC([O-])=O)C(C)(C)[C@@H]2CCC([O-])=O C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 +CPD-9049 SMILE CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co--]345)[C@@H](CCC([O-])=O)[C@]2(C)CC([O-])=O C45H52CoN4O14 -6 Marvin 26.1 7 2026-09-22 CPD-9049 InChI InChI=1S/C45H60N4O14.Co/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57;/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/p-5/t23-,24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 C45H55CoN4O14 -3 Marvin 26.1 7 2026-09-22 CPD-9049 InChIKey QKJNOVBEGIMFFT-OKJGWHJPSA-I Marvin 26.1 7 2026-09-22 CPD-9051 SMILE [NH3+][C@@H](CO)[C@@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O C6H15NO8P -1 Marvin 26.1 7 2026-09-22 @@ -50150,16 +50150,16 @@ CPD-9924 InChIKey JKJGLRGLOMRXFN-MVWJERBFSA-K Marvin 26.1 7 2026-09-22 CPD-9925 SMILE CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc(O)c2ccccc2c1O C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 CPD-9925 InChI InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-5/t20-,24-,25-,26+,30-/m1/s1 C32H37N7O19P3S -5 Marvin 26.1 7 2026-09-22 CPD-9925 InChIKey PYTINLGPKDJURZ-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 -CPD-9926 SMILE [K+].[K+].[K+].OP([O-])(=O)C(CCCc1cccc(Oc2ccccc2)c1)S([O-])(=O)=O C16H17K3O7PS 1 Marvin 26.1 7 2026-09-22 +CPD-9926 SMILE [K]OP(=O)(O[K])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)O[K] C16H16K3O7PS 0 Marvin 26.1 7 2026-09-22 CPD-9926 InChI InChI=1S/C16H19O7PS.3K/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14;;;/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-2 C16H17K3O7PS 1 Marvin 26.1 7 2026-09-22 CPD-9926 InChIKey DRADVLDMPYYQDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD-9927 SMILE [K+].[K+].[K+].CCCc1ccc(cc1)-c1ccc(CCCC(P(O)([O-])=O)S([O-])(=O)=O)cc1 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9927 SMILE CCCc1ccc(cc1)-c1ccc(CCCC(P(=O)(O[K])O[K])S(=O)(=O)O[K])cc1 C19H22K3O6PS 0 Marvin 26.1 7 2026-09-22 CPD-9927 InChI InChI=1S/C19H25O6PS.3K/c1-2-4-15-7-11-17(12-8-15)18-13-9-16(10-14-18)5-3-6-19(26(20,21)22)27(23,24)25;;;/h7-14,19H,2-6H2,1H3,(H2,20,21,22)(H,23,24,25);;;/q;3*+1/p-2 C19H23K3O6PS 1 Marvin 26.1 7 2026-09-22 CPD-9927 InChIKey FZZSEWIFTHAVJY-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD-9928 SMILE [K+].[K+].[K+].OP([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)S([O-])(=O)=O C16H17K3O6PS 1 Marvin 26.1 7 2026-09-22 +CPD-9928 SMILE [K]OP(=O)(O[K])C(CCCc1ccc(cc1)-c1ccccc1)S(=O)(=O)O[K] C16H16K3O6PS 0 Marvin 26.1 7 2026-09-22 CPD-9928 InChI InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-2 C16H17K3O6PS 1 Marvin 26.1 7 2026-09-22 CPD-9928 InChIKey LBNUOQAEVSXSSE-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD-9929 SMILE [K+].[K+].[K+].[K+].OP([O-])(=O)C(CCCc1ccc(cc1)-c1ccccc1)P(O)([O-])=O C16H18K4O6P2 2 Marvin 26.1 7 2026-09-22 +CPD-9929 SMILE [K]OP(=O)(O[K])C(CCCc1ccc(cc1)-c1ccccc1)P(=O)(O[K])O[K] C16H16K4O6P2 0 Marvin 26.1 7 2026-09-22 CPD-9929 InChI InChI=1S/C16H20O6P2.4K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H2,20,21,22);;;;/q;4*+1/p-2 C16H18K4O6P2 2 Marvin 26.1 7 2026-09-22 CPD-9929 InChIKey BCYAVSRUQADSRS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD-9930 SMILE COc1ccc(\C=C\C)cc1 C10H12O 0 Marvin 26.1 7 2026-09-22 @@ -50654,7 +50654,7 @@ CPD0-1227 InChIKey XEFQLINVKFYRCS-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1228 SMILE CC1=CCC(C=C1)S(=O)(=O)N1N=CC2=CC=CC=C2B1O C14H15BN2O3S 0 Marvin 26.1 7 2026-09-22 CPD0-1228 InChI InChI=1S/C14H15BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-8,10,13,18H,9H2,1H3 C14H15BN2O3S 0 Marvin 26.1 7 2026-09-22 CPD0-1228 InChIKey GHCXTOLLVHJKBZ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-1229 SMILE [F-].[F-].[F-].[Al+3] AlF3 0 Marvin 26.1 7 2026-09-22 +CPD0-1229 SMILE F[Al](F)F AlF3 0 Marvin 26.1 7 2026-09-22 CPD0-1229 InChI InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3 AlF3 0 Marvin 26.1 7 2026-09-22 CPD0-1229 InChIKey KLZUFWVZNOTSEM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 CPD0-1230 SMILE [F-]~[Be+2]~[F-] BeF2 0 Marvin 26.1 7 2026-09-22 @@ -50815,7 +50815,7 @@ CPD0-1307 InChIKey SYBYTAAJFKOIEJ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1308 SMILE [O-]C(=O)C[NH2+]CP([O-])([O-])=O C3H6NO5P -2 Marvin 26.1 7 2026-09-22 CPD0-1308 InChI InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)/p-2 C3H6NO5P -2 Marvin 26.1 7 2026-09-22 CPD0-1308 InChIKey XDDAORKBJWWYJS-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 -CPD0-1309 SMILE [Hg].[O-]S(=O)(=O)C1=CC=C=C[CH]1 C6H4HgO3S -1 Marvin 26.1 7 2026-09-22 +CPD0-1309 SMILE [O-]S(=O)(=O)c1ccc([Hg])cc1 C6H4HgO3S -1 Marvin 26.1 7 2026-09-22 CPD0-1309 InChI InChI=1S/C6H5O3S.Hg/c7-10(8,9)6-4-2-1-3-5-6;/h2-5H,(H,7,8,9);/p-1 C6H4HgO3S -1 Marvin 26.1 7 2026-09-22 CPD0-1309 InChIKey KQAOIKIZSJJTII-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD0-1310 SMILE OCCC(=O)C([O-])=O C4H5O4 -1 Marvin 26.1 7 2026-09-22 @@ -50827,7 +50827,7 @@ CPD0-1311 InChIKey BISROEGZKWHITE-WCTZXXKLSA-N Marvin 26.1 7 2026-09-22 CPD0-1312 SMILE OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC=NC1=O C9H12N2O5 0 Marvin 26.1 7 2026-09-22 CPD0-1312 InChI InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1 C9H12N2O5 0 Marvin 26.1 7 2026-09-22 CPD0-1312 InChIKey RPQZTTQVRYEKCR-WCTZXXKLSA-N Marvin 26.1 7 2026-09-22 -CPD0-1313 SMILE [Hg].[CH2]C(CN=C(O)c1ccccc1OCC([O-])=O)OC C13H15HgNO5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1313 SMILE COC(C[Hg])CNC(=O)c1ccccc1OCC([O-])=O C13H15HgNO5 -1 Marvin 26.1 7 2026-09-22 CPD0-1313 InChI InChI=1S/C13H16NO5.Hg/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);/p-1 C13H15HgNO5 -1 Marvin 26.1 7 2026-09-22 CPD0-1313 InChIKey JSYUKXVWRPINHC-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD0-1314 SMILE O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OCC(=O)CBr)N1C=CC([O-])=NC1=O C12H14BrN2O13P2 -3 Marvin 26.1 7 2026-09-22 @@ -51101,7 +51101,7 @@ CPD0-1433 InChIKey DPOBGYSDRWVKOG-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1436 SMILE CO[C@@H]1[C@@H](CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)OC(=O)\C=C\C=C\C=C\C=C\C([O-])=O C26H33O7 -1 Marvin 26.1 7 2026-09-22 CPD0-1436 InChI InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/p-1/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1 C26H33O7 -1 Marvin 26.1 7 2026-09-22 CPD0-1436 InChIKey NGGMYCMLYOUNGM-CSDLUJIJSA-M Marvin 26.1 7 2026-09-22 -CPD0-1437 SMILE O.O.[U++] H4O2U 2 Marvin 26.1 7 2026-09-22 +CPD0-1437 SMILE O=[U++]=O O2U 2 Marvin 26.1 7 2026-09-22 CPD0-1437 InChI InChI=1S/2H2O.U/h2*1H2;/q;;+2 H4O2U 2 Marvin 26.1 7 2026-09-22 CPD0-1437 InChIKey YYWDJZYYQUDQSQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1438 SMILE [O-]P([O-])(=O)NP([O-])(=O)NP([O-])([O-])=O H2N2O8P3 -5 Marvin 26.1 7 2026-09-22 @@ -51438,7 +51438,7 @@ CPD0-1618 InChIKey QXCOFYWOWZJFEA-UBIXZPEVSA-N Marvin 26.1 7 2026-09-22 CPD0-1620 SMILE CCC(C)(N=C([O-])[C@H](CC(C)C)N=C([O-])[C@H](C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])C(C)(C)N=C([O-])CN=C([O-])CCN=C([O-])[C@H](CC(C)C)N=C([O-])C(C)(C)N=C([O-])C(C)(C)N=C([O-])[C@@H]1CCCCN1C(=O)C(C)(C)N=C([O-])[C@@H]1CCCCN1C(C)=O)C([O-])=N[C@@H](CC(C)C)CN1CCC[N+]2=C1CCC2 C82H128N18O16 -12 Marvin 26.1 7 2026-09-22 CPD0-1620 InChI InChI=1S/C82H140N18O16/c1-23-82(22,73(114)86-54(44-49(2)3)48-97-40-31-39-96-38-30-35-62(96)97)93-65(106)56(46-51(6)7)87-63(104)52(8)85-69(110)76(10,11)90-67(108)58-33-26-29-43-100(58)75(116)81(20,21)95-71(112)78(14,15)89-61(103)47-84-60(102)36-37-83-64(105)55(45-50(4)5)88-70(111)77(12,13)94-72(113)79(16,17)91-68(109)59-34-25-28-42-99(59)74(115)80(18,19)92-66(107)57-32-24-27-41-98(57)53(9)101/h49-52,54-59H,23-48H2,1-22H3,(H12-,83,84,85,86,87,88,89,90,91,92,93,94,95,102,103,104,105,106,107,108,109,110,111,112,113,114)/p-12/t52-,54-,55-,56-,57-,58-,59-,82-/m0/s1 C82H128N18O16 -12 Marvin 26.1 7 2026-09-22 CPD0-1620 InChIKey HAOHIZZZBGXUNW-TYMATEDWSA-B Marvin 26.1 7 2026-09-22 -CPD0-1624 SMILE [F-].[F-].[F-].[F-].[Al+3] AlF4 -1 Marvin 26.1 7 2026-09-22 +CPD0-1624 SMILE F[Al-](F)(F)F AlF4 -1 Marvin 26.1 7 2026-09-22 CPD0-1624 InChI InChI=1S/Al.4FH/h;4*1H/q+3;;;;/p-4 AlF4 -1 Marvin 26.1 7 2026-09-22 CPD0-1624 InChIKey UYOMQIYKOOHAMK-UHFFFAOYSA-J Marvin 26.1 7 2026-09-22 CPD0-1625 SMILE CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C C16H18N3S 1 Marvin 26.1 7 2026-09-22 @@ -51577,10 +51577,10 @@ CPD0-1691 InChIKey WJGYUTHBDPPYCA-BYPYZUCNSA-O Marvin 26.1 7 2026-09-22 CPD0-1692 SMILE COC(=O)c1ccccc1S(=O)(=O)NC([O-])=Nc1nc(C)cc(C)n1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-22 CPD0-1692 InChI InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)/p-1 C15H15N4O5S -1 Marvin 26.1 7 2026-09-22 CPD0-1692 InChIKey ZDXMLEQEMNLCQG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD0-1693 SMILE [Cl-].[Cl-].[Cl-].[Fe+3] Cl3Fe 0 Marvin 26.1 7 2026-09-22 +CPD0-1693 SMILE Cl[Fe](Cl)Cl Cl3Fe 0 Marvin 26.1 7 2026-09-22 CPD0-1693 InChI InChI=1S/3ClH.Fe/h3*1H;/q;;;+3/p-3 Cl3Fe 0 Marvin 26.1 7 2026-09-22 CPD0-1693 InChIKey RBTARNINKXHZNM-UHFFFAOYSA-K Marvin 26.1 7 2026-09-22 -CPD0-1694 SMILE [Cl-].[Cl-].[Fe++] Cl2Fe 0 Marvin 26.1 7 2026-09-22 +CPD0-1694 SMILE Cl[Fe]Cl Cl2Fe 0 Marvin 26.1 7 2026-09-22 CPD0-1694 InChI InChI=1S/2ClH.Fe/h2*1H;/q;;+2/p-2 Cl2Fe 0 Marvin 26.1 7 2026-09-22 CPD0-1694 InChIKey NMCUIPGRVMDVDB-UHFFFAOYSA-L Marvin 26.1 7 2026-09-22 CPD0-1696 SMILE [Ni++].[O-]S([O-])(=O)=O NiO4S 0 Marvin 26.1 7 2026-09-22 @@ -51598,10 +51598,10 @@ CPD0-1701 InChIKey SLTGLTLBIVDQKE-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 CPD0-1708 SMILE CCCc1nc2ccc(Cl)nc2n1-c1ccc(cc1)-c1ccc(cc1)-c1ccccc1Cc1nn[n-]n1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-22 CPD0-1708 InChI InChI=1S/C29H23ClN7/c1-2-5-28-31-25-16-17-26(30)32-29(25)37(28)23-14-12-20(13-15-23)19-8-10-21(11-9-19)24-7-4-3-6-22(24)18-27-33-35-36-34-27/h3-4,6-17H,2,5,18H2,1H3/q-1 C29H23ClN7 -1 Marvin 26.1 7 2026-09-22 CPD0-1708 InChIKey ROHWTLZSOZBQNF-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-1711 SMILE [Cl-].[Hg+].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1711 SMILE NC1=NC(=O)N(C=C1[Hg]Cl)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C9H12ClHgN3O5 0 Marvin 26.1 7 2026-09-22 CPD0-1711 InChI InChI=1S/C9H12N3O5.ClH.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);1H;/q;;+1/p-2/t4-,6-,7-,8-;;/m1../s1 C9H11ClHgN3O5 -1 Marvin 26.1 7 2026-09-22 CPD0-1711 InChIKey DEBWUFGKLVMZFT-WFIJOQBCSA-L Marvin 26.1 7 2026-09-22 -CPD0-1712 SMILE [Hg].OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=[C]C(=N)N=C1[O-] C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-22 +CPD0-1712 SMILE NC1=NC(=O)N(C=C1[Hg])[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C9H12HgN3O5 0 Marvin 26.1 7 2026-09-22 CPD0-1712 InChI InChI=1S/C9H12N3O5.Hg/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8;/h2,4,6-8,13-15H,3H2,(H2,10,11,16);/p-1/t4-,6-,7-,8-;/m1./s1 C9H11HgN3O5 -1 Marvin 26.1 7 2026-09-22 CPD0-1712 InChIKey BMMMCRUMSPAKKR-IAIGYFSYSA-M Marvin 26.1 7 2026-09-22 CPD0-1715 SMILE Cc1cnc2NC(=[NH2+])N=C(O)c2n1 C7H8N5O 1 Marvin 26.1 7 2026-09-22 @@ -51661,7 +51661,7 @@ CPD0-1815 InChIKey LMTGVXSPSZPIKA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1816 SMILE CCCCCCCCC(=O)OC(C)C(O)OC(=O)CCCCCCC C20H38O5 0 Marvin 26.1 7 2026-09-22 CPD0-1816 InChI InChI=1S/C20H38O5/c1-4-6-8-10-12-14-15-18(21)24-17(3)20(23)25-19(22)16-13-11-9-7-5-2/h17,20,23H,4-16H2,1-3H3 C20H38O5 0 Marvin 26.1 7 2026-09-22 CPD0-1816 InChIKey SRFVRYYBZCVQMB-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-1882 SMILE O.O.[Mo++].O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]2NC3=C(N[C@H]2C(S)=C1S)C(O)=NC(=[NH2+])[N-]3)N1C=CC(=N)N=C1[O-] C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 +CPD0-1882 SMILE NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(N)=NC2=O)C2=C3S[Mo](=O)(=O)S2)C(=O)N1 C19H22MoN8O15P2S2 -2 Marvin 26.1 7 2026-09-22 CPD0-1882 InChI InChI=1S/C19H25N8O13P2S2.Mo.2H2O/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14;;;/h1-2,5-6,8,10-11,16-17,23,28-29H,3-4H2,(H9-,20,21,22,24,25,26,30,31,32,33,34,35,43,44);;2*1H2/q-1;+2;;/p-2/t5-,6-,8+,10-,11-,16-,17-;;;/m1.../s1 C19H27MoN8O15P2S2 -1 Marvin 26.1 7 2026-09-22 CPD0-1882 InChIKey SBCQHXHLYCGFIS-RRNIHQQDSA-L Marvin 26.1 7 2026-09-22 CPD0-1883 SMILE Nc1ncnc2[n+](c[n-]c12)[C@@H]1O[C@H](COS(=O)(=O)N=C([O-])[C@@H]([NH3+])CCC([O-])=O)[C@@H](O)[C@H]1O C15H20N7O9S -1 Marvin 26.1 7 2026-09-22 @@ -51728,13 +51728,13 @@ CPD0-1915 InChIKey RLXDBNLUPYXJDI-MLWJPKLSSA-N Marvin 26.1 7 2026-09-22 CPD0-1916 SMILE CC([NH3+])C([O-])=NC(Sc1ccccc1)C([O-])=O C11H13N2O3S -1 Marvin 26.1 7 2026-09-22 CPD0-1916 InChI InChI=1S/C11H14N2O3S/c1-7(12)9(14)13-10(11(15)16)17-8-5-3-2-4-6-8/h2-7,10H,12H2,1H3,(H,13,14)(H,15,16)/p-1 C11H13N2O3S -1 Marvin 26.1 7 2026-09-22 CPD0-1916 InChIKey LKRSOYOILMFPEV-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -CPD0-1918 SMILE O.O.O.[SbH3++].[SbH3++].O[As](O)[O-] H14AsO6Sb2 3 Marvin 26.1 7 2026-09-22 +CPD0-1918 SMILE O[As]1O[Sb](O)O[Sb](O)O1 H3AsO6Sb2 0 Marvin 26.1 7 2026-09-22 CPD0-1918 InChI InChI=1S/AsH2O3.3H2O.2Sb.6H/c2-1(3)4;;;;;;;;;;;/h2-3H;3*1H2;;;;;;;;/q-1;;;;2*+2;;;;;; H14AsO6Sb2 3 Marvin 26.1 7 2026-09-22 CPD0-1918 InChIKey FPKZPUQQBSVUTL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-1919 SMILE O.O.O.O.O.O.[SbH4+].[SbH4+].[SbH4+] H24O6Sb3 3 Marvin 26.1 7 2026-09-22 +CPD0-1919 SMILE O[Sb]1O[Sb](O)O[Sb](O)O1 H3O6Sb3 0 Marvin 26.1 7 2026-09-22 CPD0-1919 InChI InChI=1S/6H2O.3Sb.6H/h6*1H2;;;;;;;;;/q;;;;;;3*+1;;;;;; H18O6Sb3 3 Marvin 26.1 7 2026-09-22 CPD0-1919 InChIKey MJNQMKWZINHYPA-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-1920 SMILE O.[Sb+3].O[As](O)O[As](O)[O-] H5As2O6Sb 2 Marvin 26.1 7 2026-09-22 +CPD0-1920 SMILE O[Sb]1O[As]([O-])O[As]([O-])O1 HAs2O6Sb -2 Marvin 26.1 7 2026-09-22 CPD0-1920 InChI InChI=1S/As2H3O5.H2O.Sb/c3-1(4)7-2(5)6;;/h3-5H;1H2;/q-1;;+3 H5As2O6Sb 2 Marvin 26.1 7 2026-09-22 CPD0-1920 InChIKey BMRQBJWBISIOCQ-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-1921 SMILE CCC[N+]1=C(N)C=CN([C@H]2C[C@H](OP([O-])(=O)O[*])[C@@H](COP([O-])(=O)O[*])O2)C1=O C12H18N3O10P2R2 -1 Marvin 26.1 7 2026-09-22 @@ -51891,7 +51891,7 @@ CPD0-2036 SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@@H] CPD0-2038 SMILE [O-]C(=O)\C=C(/F)C([O-])=O C4HFO4 -2 Marvin 26.1 7 2026-09-22 CPD0-2038 InChI InChI=1S/C4H3FO4/c5-2(4(8)9)1-3(6)7/h1H,(H,6,7)(H,8,9)/p-2/b2-1- C4HFO4 -2 Marvin 26.1 7 2026-09-22 CPD0-2038 InChIKey OISKHJXTRQPMQT-UPHRSURJSA-L Marvin 26.1 7 2026-09-22 -CPD0-2039 SMILE O.O.O.[Sb+3] H6O3Sb 3 Marvin 26.1 7 2026-09-22 +CPD0-2039 SMILE O[Sb](O)O H3O3Sb 0 Marvin 26.1 7 2026-09-22 CPD0-2039 InChI InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3 H6O3Sb 3 Marvin 26.1 7 2026-09-22 CPD0-2039 InChIKey SZOADBKOANDULT-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-2040 SMILE O[As](O)[O-] H2AsO3 -1 Marvin 26.1 7 2026-09-22 @@ -52070,7 +52070,7 @@ CPD0-2122 InChIKey ABWKYTQKHWCOFM-XITLMJRVSA-L Marvin 26.1 7 2026-09-22 CPD0-2123 SMILE CCCCCCCC(=O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 CPD0-2123 InChI InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-5/t20-,24-,25-,26+,30-/m1/s1 C31H47N7O18P3S -5 Marvin 26.1 7 2026-09-22 CPD0-2123 InChIKey AZCVXMAPLHSIKY-HSJNEKGZSA-I Marvin 26.1 7 2026-09-22 -CPD0-2124 SMILE [Fe+6].CC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCCN=C([O-])CCC(=O)N(O)CCCCC[NH3+] C25H47FeN6O8 5 Marvin 26.1 7 2026-09-22 +CPD0-2124 SMILE CC(=O)N1CCCCCNC(=O)CCC(=O)N2CCCCCNC(=O)CCC(=O)N(CCCCC[NH3+])O[Fe+3](O1)O2 C25H46FeN6O8 4 Marvin 26.1 7 2026-09-22 CPD0-2124 InChI InChI=1S/C25H48N6O8.Fe/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);/q;+6/p-1 C25H47FeN6O8 5 Marvin 26.1 7 2026-09-22 CPD0-2124 InChIKey GCUFYLLHEUDBJN-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 CPD0-2127 SMILE [NH3+]C(CCC(=O)CC[NH2+]CC=O)C([O-])=O C9H17N2O4 1 Marvin 26.1 7 2026-09-22 @@ -52282,7 +52282,7 @@ CPD0-2239 InChIKey MVYTXVAKEAWEGM-IMFBCOJGSA-B Marvin 26.1 7 2026-09-22 CPD0-2240 SMILE CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP([O-])([O-])=O)[C@@H](CO[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C([O-])=O)[C@@H](O[C@H]3O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O2)[C@H](O)CO)C([O-])=O)O[C@@H](OC[C@H]2O[C@H](OP([O-])([O-])=O)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@@H]1N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-22 CPD0-2240 InChI InChI=1S/C124H227N2O54P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-96(141)166-84(66-60-54-48-42-35-29-23-17-11-5)72-98(143)170-114-100(126-94(139)71-83(65-59-53-47-41-34-28-22-16-10-4)165-95(140)67-61-55-49-43-36-30-24-18-12-6)117(163-79-91-102(145)113(169-97(142)70-82(132)64-58-52-46-40-33-27-21-15-9-3)99(118(167-91)180-183(160,161)162)125-93(138)69-81(131)63-57-51-45-39-32-26-20-14-8-2)168-92(112(114)178-181(154,155)156)80-164-123(121(150)151)74-90(175-124(122(152)153)73-85(133)101(144)108(176-124)87(135)76-128)111(110(177-123)89(137)78-130)173-120-106(149)115(105(148)107(171-120)86(134)75-127)174-119-104(147)103(146)116(179-182(157,158)159)109(172-119)88(136)77-129/h81-92,99-120,127-137,144-149H,7-80H2,1-6H3,(H,125,138)(H,126,139)(H,150,151)(H,152,153)(H2,154,155,156)(H2,157,158,159)(H2,160,161,162)/p-10/t81-,82-,83-,84-,85-,86+,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104+,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115+,116+,117-,118-,119+,120-,123-,124-/m1/s1 C124H217N2O54P3 -10 Marvin 26.1 7 2026-09-22 CPD0-2240 InChIKey XNYUHCDJIRFEJF-NWMLCVCTSA-D Marvin 26.1 7 2026-09-22 -CPD0-2241 SMILE [Fe+3].CC(=O)N(O)CCC[C@@H]1N=C([O-])CN=C([O-])CN=C([O-])CN=C([O-])[C@H](CCCN(O)C(C)=O)[NH+]=C([O-])[C@H](CCCN(O)C(C)=O)N=C1[O-] C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-22 +CPD0-2241 SMILE CC1=[O+][Fe-3]2345ON1CCC[C@@H]1NC(=O)[C@H](CCCN(O2)C(C)=[O+]3)NC(=O)[C@H](CCCN(O4)C(C)=[O+]5)NC(=O)CNC(=O)CNC(=O)CNC1=O C27H42FeN9O12 0 Marvin 26.1 7 2026-09-22 CPD0-2241 InChI InChI=1S/C27H45N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q;+3/p-5/t19-,20-,21-;/m0./s1 C27H40FeN9O12 -2 Marvin 26.1 7 2026-09-22 CPD0-2241 InChIKey CHDKAVQXEFXPSL-OCIDDWSYSA-I Marvin 26.1 7 2026-09-22 CPD0-2244 SMILE CCCCCCC[C@H](O)CC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C31H49N7O18P3S -5 Marvin 26.1 7 2026-09-22 @@ -52444,7 +52444,7 @@ CPD0-2339 InChIKey YTLYLLTVENPWFT-UPHRSURJSA-M Marvin 26.1 7 2026-09-22 CPD0-2340 SMILE N\C=C/C(=O)OO C3H5NO3 0 Marvin 26.1 7 2026-09-22 CPD0-2340 InChI InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1- C3H5NO3 0 Marvin 26.1 7 2026-09-22 CPD0-2340 InChIKey WQKGFGLGYOHJOG-UPHRSURJSA-N Marvin 26.1 7 2026-09-22 -CPD0-2347 SMILE [Co+].[CH2]CCCCn1cnc2c(N)ncnc12.C[C@H](CN=C([O-])CC[C@]1(C)[C@@H](CC([O-])=[NH2+])[C@H]2N=C1C(C)=C1[NH+]=C(C=C3[NH+]=C(C(C)=C4N[C@]2(C)[C@@](C)(CC([O-])=[NH2+])[C@@H]4CCC([O-])=N)[C@@](C)(CC([O-])=[NH2+])[C@@H]3CCC([O-])=N)C(C)(C)[C@@H]1CCC([O-])=N)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)[n+]1c[nH]c2cc(C)c(C)cc12 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-22 +CPD0-2347 SMILE C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N([CoH+]CCCCCn3cnc4c(N)ncnc34)\C1=C(C)/C1=[NH+]\C(=C/C3=[NH+]\C(=C(C)/C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)\[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)\C(C)(C)[C@@H]1CCC(N)=O)OP([O-])(=O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1c[nH]c2cc(C)c(C)cc12 C72H106CoN18O14P 2 Marvin 26.1 7 2026-09-22 CPD0-2347 InChI InChI=1S/C62H90N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);6-7H,1-5H2,(H2,11,12,13);/q;;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1 C72H102CoN18O14P -1 Marvin 26.1 7 2026-09-22 CPD0-2347 InChIKey PQKQLAHKYMLJLC-WZHZPDAFSA-L Marvin 26.1 7 2026-09-22 CPD0-2350 SMILE O[C@H]1[C@H]([*])O[C@H](COP([O-])(=O)O[C@H]2[C@@H](O)[C@H]([*])O[C@@H]2COP([O-])(=O)O[*])[C@H]1OP([O-])(=O)O[*] C10H14O16P3R4 -3 Marvin 26.1 7 2026-09-22 @@ -52578,7 +52578,7 @@ CPD0-2479 InChIKey UXNHAIRVTPGNPL-KVTDHHQDSA-I Marvin 26.1 7 2026-09-22 CPD0-2480 SMILE CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 CPD0-2480 InChI InChI=1S/C6H14O10P2/c1-17(9,10)16-6-5(8)4(7)3(15-6)2-14-18(11,12)13/h3-8H,2H2,1H3,(H,9,10)(H2,11,12,13)/p-3/t3-,4-,5-,6-/m1/s1 C6H11O10P2 -3 Marvin 26.1 7 2026-09-22 CPD0-2480 InChIKey RITBIFGLPRFTSB-KVTDHHQDSA-K Marvin 26.1 7 2026-09-22 -CPD0-2482 SMILE [Fe+3].OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26FeN3O16 0 Marvin 26.1 7 2026-09-22 +CPD0-2482 SMILE OC[C@@H]1NC(=O)c2cccc3O[Fe-3]456(Oc7cccc(c7O4)C(=O)N[C@@H](COC(=O)[C@H](COC1=O)NC(=O)c1cccc(O5)c1O6)C([O-])=O)Oc23 C30H22FeN3O16 -4 Marvin 26.1 7 2026-09-22 CPD0-2482 InChI InChI=1S/C30H29N3O16.Fe/c34-10-16(31-25(41)13-4-1-7-19(35)22(13)38)29(46)49-12-18(33-27(43)15-6-3-9-21(37)24(15)40)30(47)48-11-17(28(44)45)32-26(42)14-5-2-8-20(36)23(14)39;/h1-9,16-18,34-40H,10-12H2,(H,31,41)(H,32,42)(H,33,43)(H,44,45);/q;+3/p-3/t16-,17-,18-;/m0./s1 C30H26FeN3O16 0 Marvin 26.1 7 2026-09-22 CPD0-2482 InChIKey QNAUHHROLOGFEY-UVJOBNTFSA-K Marvin 26.1 7 2026-09-22 CPD0-2483 SMILE OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C([O-])c1cccc(O)c1O)C(=O)OC[C@H](N=C(O)c1cccc(O)c1O)C([O-])=O C30H26N3O16 -3 Marvin 26.1 7 2026-09-22 @@ -52633,7 +52633,7 @@ CPD0-2515 InChIKey AELCICNFWFTRPE-KBPBESRZSA-K Marvin 26.1 7 2026-09-22 CPD0-2516 SMILE OB1OB2OB(O)OB(O1)O2 H2B4O7 0 Marvin 26.1 7 2026-09-22 CPD0-2516 InChI InChI=1S/B4H2O7/c5-1-7-3-9-2(6)10-4(8-1)11-3/h5-6H H2B4O7 0 Marvin 26.1 7 2026-09-22 CPD0-2516 InChIKey XDVOLDOITVSJGL-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD0-2517 SMILE O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++].[Mo++] H48Mo7O24 12 Marvin 26.1 7 2026-09-22 +CPD0-2517 SMILE O=[Mo++]123(=O)[O-][Mo]4567[O-][Mo++]89(=O)(=O)[O--][Mo++]%10%11(=O)(=O)[O--][Mo++](=O)(=O)([O--]1)([O-]4%10)[O-]25[Mo++]1(=O)(=O)([O--]3)[O--][Mo++](=O)(=O)([O--]8)([O-]61)[O-]79%11 Mo7O24 -6 Marvin 26.1 7 2026-09-22 CPD0-2517 InChI InChI=1S/7Mo.24H2O/h;;;;;;;24*1H2/q;6*+2;;;;;;;;;;;;;;;;;;;;;;;; H48Mo7O24 12 Marvin 26.1 7 2026-09-22 CPD0-2517 InChIKey ZAVOHTXYHPZATR-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 CPD0-2518 SMILE CC([O-])=NCP(O)([O-])=O C3H6NO4P -2 Marvin 26.1 7 2026-09-22 @@ -53300,7 +53300,7 @@ CPD1G01-6 InChIKey OEHIFNARMNCONC-XJVATDCCSA-E Marvin 26.1 7 2026-09-22 CPD1G01-9 SMILE O[As](O)c1ccccc1 C6H7AsO2 0 Marvin 26.1 7 2026-09-22 CPD1G01-9 InChI InChI=1S/C6H7AsO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H C6H7AsO2 0 Marvin 26.1 7 2026-09-22 CPD1G01-9 InChIKey CWAJOULDYUXQAN-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -CPD1P3V-2 SMILE O.[Fe++].[Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O.Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C68H66Fe2N8O9 0 Marvin 26.1 7 2026-09-22 +CPD1P3V-2 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](O[Fe--]129n%10c%11cc%12c(C=C)c(C)c(cc%13c(C=C)c(C)c(cc%14c(C)c(CCC([O-])=O)c(cc%10c(CCC([O-])=O)c%11C)[n+]1%14)n2%13)[n+]9%12)(n56)([n+]34)[n+]78 C68H60Fe2N8O9 -4 Marvin 26.1 7 2026-09-22 CPD1P3V-2 InChI InChI=1S/2C34H34N4O4.2Fe.H2O/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;;/h2*7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;;1H2/q;;2*+2;/p-4/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;; C68H66Fe2N8O9 0 Marvin 26.1 7 2026-09-22 CPD1P3V-2 InChIKey GUFHDJMBXYNBDZ-WXANJEGJSA-J Marvin 26.1 7 2026-09-22 CPD1R65-4 SMILE CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC([O-])=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2N=C([O-])C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP([O-])([O-])=O C70H128N2O22P2 -6 Marvin 26.1 7 2026-09-22 @@ -56069,10 +56069,10 @@ FE+4 InChIKey SGGMZBKLQLBBLK-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 FECOSTEROL SMILE CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 C28H46O 0 Marvin 26.1 7 2026-09-22 FECOSTEROL InChI InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1 C28H46O 0 Marvin 26.1 7 2026-09-22 FECOSTEROL InChIKey SLQKYSPHBZMASJ-QKPORZECSA-N Marvin 26.1 7 2026-09-22 -FERRIC-CITRATE-COMPLEX SMILE [Fe+6].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O C12H28FeO14 6 Marvin 26.1 7 2026-09-22 +FERRIC-CITRATE-COMPLEX SMILE OC1CC2(O)CC(O)O[Fe]34(O1)(OC(O)CC(O)(CC(O)O3)C(O)O4)OC2O C12H22FeO14 0 Marvin 26.1 7 2026-09-22 FERRIC-CITRATE-COMPLEX InChI InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;/q;;+6 C12H28FeO14 6 Marvin 26.1 7 2026-09-22 FERRIC-CITRATE-COMPLEX InChIKey CNCFKTJHHDYWGM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -FERRIC-ENTEROBACTIN-COMPLEX SMILE [Fe+3].OC(=N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)N=C([O-])c1cccc(O)c1O)N=C([O-])c1cccc(O)c1O)c1cccc(O)c1O C30H25FeN3O15 1 Marvin 26.1 7 2026-09-22 +FERRIC-ENTEROBACTIN-COMPLEX SMILE O=C1N[C@H]2COC(=O)[C@@H]3COC(=O)[C@H](COC2=O)NC(=O)c2cccc4O[Fe-3]56(Oc7cccc1c7O5)(Oc1cccc(c1O6)C(=O)N3)Oc24 C30H21FeN3O15 -3 Marvin 26.1 7 2026-09-22 FERRIC-ENTEROBACTIN-COMPLEX InChI InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/q;+3/p-2/t16-,17-,18-;/m0./s1 C30H25FeN3O15 1 Marvin 26.1 7 2026-09-22 FERRIC-ENTEROBACTIN-COMPLEX InChIKey NGILTSZTOFYVBF-UVJOBNTFSA-L Marvin 26.1 7 2026-09-22 FERRICYTOCHROME-B5 SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe-]([*])(n56)([n+]34)[n+]78 C34H30FeN4O4R -1 Marvin 26.1 7 2026-09-22 @@ -56859,16 +56859,16 @@ HCO3 SMILE OC([O-])=O CHO3 -1 Marvin 26.1 7 2026-09-22 HCO3 InChI InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)/p-1 CHO3 -1 Marvin 26.1 7 2026-09-22 HCO3 InChIKey BVKZGUZCCUSVTD-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 HECT-Ubiquitin-carrier-protein-E3-L-cys SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 -HEME_A SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)C1=C(C)C2=CC3=[NH+]C(C=C4N\C(=C/C5=[NH+]C(=CC1=N2)C(C)=C5C=C)C(C)=C4CCC([O-])=O)=C(CCC([O-])=O)C3=C[O-] C49H57FeN4O6 3 Marvin 26.1 7 2026-09-22 +HEME_A SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C=O)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe](n56)([n+]78)[n+]34 C49H54FeN4O6 0 Marvin 26.1 7 2026-09-22 HEME_A InChI InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,51,54-55H,1,10-12,14,16,18-22H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-1/b29-15+,30-17+,37-27?,38-23-,39-25?,40-24?,42-26?;/t46-;/m0./s1 C49H57FeN4O6 3 Marvin 26.1 7 2026-09-22 HEME_A InChIKey SVJPLUSZMZQHPH-YQNQVSDJSA-M Marvin 26.1 7 2026-09-22 -HEME_C SMILE [Fe+4].CC(S)c1c(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)c(C)c5CCC([O-])=O)c(CCC([O-])=O)c4C)c(C)c3C(C)S C34H36FeN4O4S2 2 Marvin 26.1 7 2026-09-22 +HEME_C SMILE CC(S)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C(C)S)c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C34H34FeN4O4S2 0 Marvin 26.1 7 2026-09-22 HEME_C InChI InChI=1S/C34H38N4O4S2.Fe/c1-15-21(7-9-31(39)40)27-14-28-22(8-10-32(41)42)16(2)24(36-28)12-29-34(20(6)44)18(4)26(38-29)13-30-33(19(5)43)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,35,37,43-44H,7-10H2,1-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-; C34H36FeN4O4S2 2 Marvin 26.1 7 2026-09-22 HEME_C InChIKey QAZVPQMSKDXZCZ-IDTMDVKXSA-L Marvin 26.1 7 2026-09-22 -HEME_D SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C=C)c5C)c(C=C)c4C)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 +HEME_D SMILE Cc1c(CCC([O-])=O)c2cc3[n+]4c(cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe]4(n56)[n+]78)[C@](C)(O)[C@@]3(O)CCC([O-])=O C34H32FeN4O6 0 Marvin 26.1 7 2026-09-22 HEME_D InChI InChI=1S/C34H36N4O6.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,43)34(44,12-11-32(41)42)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h7-8,13-16,35-36,43-44H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b23-13-,24-14-,25-15-,26-14-,27-13-,28-16-,29-15-,30-16-;/t33-,34+;/m0./s1 C34H34FeN4O6 2 Marvin 26.1 7 2026-09-22 HEME_D InChIKey NRYJNPDILSVLOL-CDMSENMOSA-L Marvin 26.1 7 2026-09-22 -HEME_O SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3C C49H58FeN4O5 2 Marvin 26.1 7 2026-09-22 +HEME_O SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@H](O)c1c(C)c2cc3c(C)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C49H56FeN4O5 0 Marvin 26.1 7 2026-09-22 HEME_O InChI InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,51,53-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58);/q;+4/p-2/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;/t46-;/m0./s1 C49H58FeN4O5 2 Marvin 26.1 7 2026-09-22 HEME_O InChIKey PEIJBLXXNSTSSK-ARQJTVBPSA-L Marvin 26.1 7 2026-09-22 HEPARIN SMILE O[C@@H]1[C@@H](NS([O-])(=O)=O)[C@@H](O[*])O[C@H](COS([O-])(=O)=O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]3O[C@H]([C@@H](O[*])[C@H](O)[C@H]3OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]2NS([O-])(=O)=O)[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O C24H30N2O39R2S6 -8 Marvin 26.1 7 2026-09-22 @@ -57096,13 +57096,13 @@ HctF-PCP1-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C) HctF-PCP2-Domain SMILE CC(C)(COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)[C@@H](O)C(=O)NCCC(=O)NCCS C14H26N3O8PR2S 0 Marvin 26.1 7 2026-09-22 HctF-PCP2-Intermediate SMILE CC(C(O)CCCC(C)(Cl)Cl)C(=O)OC(c1nc(cs1)C(=O)OC(C)(C)C(O)c1nc(cs1)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OC[C@H]([NH2+][*])C([*])=O)C(C)(C)O C39H58Cl2N5O16PR2S3 0 Marvin 26.1 7 2026-09-22 Hederagenin-Monoglucosides SMILE OC[C@H]1OC(O[*])[C@H](O)[C@@H](O)[C@@H]1O C6H11O6R 0 Marvin 26.1 7 2026-09-22 -Heme-b SMILE [Fe+4].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 2 Marvin 26.1 7 2026-09-22 +Heme-b SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C34H30FeN4O4 0 Marvin 26.1 7 2026-09-22 Heme-b InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 2 Marvin 26.1 7 2026-09-22 Heme-b InChIKey QOCWOMMVULSIMA-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 -Heme-d1 SMILE [Fe++].CC1=C(CCC([O-])=O)C2=CC3=[NH+]C(=CC4=NC(=CC5=[NH+]C(C=C1N2)=C([O-])[C@]5(C)CC([O-])=O)C(=O)[C@]4(C)CC([O-])=O)C(C)=C3\C=C\C([O-])=O C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 +Heme-d1 SMILE Cc1c(CCC([O-])=O)c2cc3c(\C=C\C([O-])=O)c(C)c4cc5[n+]6c(cc7[n+]8c(cc1n2[Fe--]68n34)C(=O)[C@]7(C)CC([O-])=O)C(=O)[C@]5(C)CC([O-])=O C34H26FeN4O10 -4 Marvin 26.1 7 2026-09-22 Heme-d1 InChI InChI=1S/C34H32N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h6,8-12,35,47H,5,7,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46);/q;+2/p-3/b8-6+,19-9?,20-11?,21-10?,24-12?;/t33-,34-;/m1./s1 C34H29FeN4O10 -1 Marvin 26.1 7 2026-09-22 Heme-d1 InChIKey LXIQCLMFNUTYCA-JVLDOGSASA-K Marvin 26.1 7 2026-09-22 -Heme_I SMILE [Fe+4].CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5C=C)c(C)c4CCC([O-])=O)c(CCC([O-])=O)c3CO C49H58FeN4O6 2 Marvin 26.1 7 2026-09-22 +Heme_I SMILE CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC(O)c1c(C)c2cc3c(CO)c(CCC([O-])=O)c4cc5c(CCC([O-])=O)c(C)c6cc7c(C=C)c(C)c8cc1n2[Fe](n56)([n+]34)[n+]78 C49H56FeN4O6 0 Marvin 26.1 7 2026-09-22 Heme_I InChI InChI=1S/C49H60N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-26,46,51-52,54-55H,1,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59);/q;+4/p-2/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-; C49H58FeN4O6 2 Marvin 26.1 7 2026-09-22 Heme_I InChIKey TUTIHKXOZORAEG-ONCSLILDSA-L Marvin 26.1 7 2026-09-22 Heparan SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@@H]([C@@H](O[*])[C@H](O)[C@H]2O)C([O-])=O)[C@@H](CO)OC1O[C@H]1[C@H](O)[C@@H](O)C(O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@H]6[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]7[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]8CO[C@@H](OC[C@H]([NH2+][*])C([*])=O)[C@H](O)[C@H]8O)[C@@H]7O)[C@@H]6O)O[C@@H]5C([O-])=O)O[C@@H]4CO)O[C@@H]3C([O-])=O)O[C@@H]2CO)O[C@@H]1C([O-])=O C68H100N4O55R3 -3 Marvin 26.1 7 2026-09-22 @@ -57526,19 +57526,19 @@ Imidazolidines InChI InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2/p+1 C3H9N2 1 Marvi Imidazolidines InChIKey WRYCSMQKUKOKBP-UHFFFAOYSA-O Marvin 26.1 7 2026-09-22 Imides SMILE [*]N(C([*])=O)C([*])=O C2NO2R3 0 Marvin 26.1 7 2026-09-22 Imines SMILE [*][NH+]=C([*])[*] CHNR3 1 Marvin 26.1 7 2026-09-22 -Inactive-2-Hydroxyglutaryl-CoA-Dehydrata SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-2-Hydroxyglutaryl-CoA-Dehydrata SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-2-Hydroxyglutaryl-CoA-Dehydrata InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -Inactive-R-2-Hydroxyacyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2-Hydroxyacyl-CoA-Dehydratase SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-2-Hydroxyacyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -Inactive-R-2OH-Isocaproyl-CoA-Dehydratas SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-2OH-Isocaproyl-CoA-Dehydratas SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-2OH-Isocaproyl-CoA-Dehydratas InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -Inactive-R-Phenyllactoyl-CoA-Dehydratase SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-R-Phenyllactoyl-CoA-Dehydratase SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-Phenyllactoyl-CoA-Dehydratase InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-R-Phenyllactoyl-CoA-Dehydratase InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -Inactive-lactyl-Coa-dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe+].[Fe+] H8Fe4S4 2 Marvin 26.1 7 2026-09-22 +Inactive-lactyl-Coa-dehydratases SMILE S12[Fe]3S4[Fe]1S1[Fe+]2S3[Fe+]41 H4Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-lactyl-Coa-dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;2*+1;;;; H8Fe4S4 2 Marvin 26.1 7 2026-09-22 Inactive-lactyl-Coa-dehydratases InChIKey NAJSYZUGFCKZAH-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 Initiation-tRNAmet SMILE NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](COP(O)(=O)O[*])[C@@H](OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)[nH+]cnc23)N2C=CC(N)=NC2=O)[C@H]1O C28H36N11O21P3R -1 Marvin 26.1 7 2026-09-22 @@ -58351,7 +58351,7 @@ LYSOSOMAL-ENZYME-N-ETCETERA-MANNOSE SMILE CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O LYXOSE SMILE OC[C@@H](O)[C@H](O)[C@H](O)C=O C5H10O5 0 Marvin 26.1 7 2026-09-22 LYXOSE InChI InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5-/m1/s1 C5H10O5 0 Marvin 26.1 7 2026-09-22 LYXOSE InChIKey PYMYPHUHKUWMLA-UOWFLXDJSA-N Marvin 26.1 7 2026-09-22 -Lact-Coa SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +Lact-Coa SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 Lact-Coa InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 Lact-Coa InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 Lactaldehydes SMILE CC(O)C=O C3H6O2 0 Marvin 26.1 7 2026-09-22 @@ -59603,7 +59603,7 @@ NAcMur-5Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CC NAcMur-Peptide-NAcGlc-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C([O-])=O)C([O-])=O C94H152N8O26P2R -3 Marvin 26.1 7 2026-09-22 NAcMur-Peptide-Peptidoglycan SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[*])[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C31H50N7O15R2 -1 Marvin 26.1 7 2026-09-22 NAcMur-Peptide-Undecaprenols SMILE C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCC([NH3+])[*])NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C([O-])=O)C([O-])=O C86H139N7O21P2R -3 Marvin 26.1 7 2026-09-22 -NBS2 SMILE S.S.[Nb] H4NbS2 0 Marvin 26.1 7 2026-09-22 +NBS2 SMILE S=[Nb]=S NbS2 0 Marvin 26.1 7 2026-09-22 NBS2 InChI InChI=1S/Nb.2H2S/h;2*1H2 H4NbS2 0 Marvin 26.1 7 2026-09-22 NBS2 InChIKey HKLJMLKZFOUJQU-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 NCCS SMILE CC1C(CC2N=C(C=O)C(C)=C2CC[*])=NC2=C1C(=O)C(C2C1=NC(CC2NC(=O)C([*])=C2C)=C(C)[C@@H]1CCC([O-])=O)C(=O)O[*] C32H32N4O7R3 -1 Marvin 26.1 7 2026-09-22 @@ -60301,7 +60301,7 @@ PHLORETATE InChIKey NMHMNPHRMNGLLB-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 PHLORETIN SMILE Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 C15H14O5 0 Marvin 26.1 7 2026-09-22 PHLORETIN InChI InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 C15H14O5 0 Marvin 26.1 7 2026-09-22 PHLORETIN InChIKey VGEREEWJJVICBM-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 -PHMB SMILE O.[Hg+].[O-]C(=O)C1=CC=C=C[CH]1 C7H6HgO3 0 Marvin 26.1 7 2026-09-22 +PHMB SMILE O[Hg]c1ccc(cc1)C([O-])=O C7H5HgO3 -1 Marvin 26.1 7 2026-09-22 PHMB InChI InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2/q;+1;/p-1 C7H6HgO3 0 Marvin 26.1 7 2026-09-22 PHMB InChIKey WMHRYLDWLOGHSG-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 PHORBOL-1213-DIBUTANOATE SMILE CCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)CCC C28H40O8 0 Marvin 26.1 7 2026-09-22 @@ -60522,7 +60522,7 @@ PROTEIN-S-HYDROXY-CYSTEINE SMILE OSC[C@H]([NH2+][*])C([*])=O C3H6NO2R2S 1 Marvin PROTOAPHIN-AGLUCONE SMILE CC1OC(C)C2=C(C1O)C(=O)c1c(C2=O)c(O)cc([O-])c1-c1c2C(O)C(C)OC(C)c2c(O)c2c(O)cc(O)cc12 C30H27O11 -1 Marvin 26.1 7 2026-09-22 PROTOAPHIN-AGLUCONE InChI InChI=1S/C30H28O11/c1-8-17-23(26(35)10(3)40-8)20(13-5-12(31)6-14(32)19(13)28(17)37)21-15(33)7-16(34)22-24(21)30(39)25-18(29(22)38)9(2)41-11(4)27(25)36/h5-11,26-27,31-37H,1-4H3/p-1 C30H27O11 -1 Marvin 26.1 7 2026-09-22 PROTOAPHIN-AGLUCONE InChIKey KLZOEWZFKUESNU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 -PROTOHEME SMILE [Fe++].Cc1c(CCC([O-])=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC([O-])=O C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 +PROTOHEME SMILE Cc1c(CCC([O-])=O)c2cc3c(CCC([O-])=O)c(C)c4cc5c(C)c(C=C)c6cc7c(C)c(C=C)c8cc1n2[Fe--](n56)([n+]34)[n+]78 C34H30FeN4O4 -2 Marvin 26.1 7 2026-09-22 PROTOHEME InChI InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-; C34H32FeN4O4 0 Marvin 26.1 7 2026-09-22 PROTOHEME InChIKey OCVWSJPLLHRPPV-RGGAHWMASA-L Marvin 26.1 7 2026-09-22 PROTOPINE SMILE CN1CCc2cc3OCOc3cc2C(=O)Cc2ccc3OCOc3c2C1 C20H19NO5 0 Marvin 26.1 7 2026-09-22 @@ -61244,7 +61244,7 @@ R-2-HYDROXYSTEARATE InChI InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15 R-2-HYDROXYSTEARATE InChIKey KIHBGTRZFAVZRV-QGZVFWFLSA-M Marvin 26.1 7 2026-09-22 R-2-Haloacids SMILE OC(=O)C([*])[*] C2H2O2R2 0 Marvin 26.1 7 2026-09-22 R-2-Hydroxyacids SMILE O[C@H]([*])C([O-])=O C2H2O3R -1 Marvin 26.1 7 2026-09-22 -R-2-Hydroxyisocaproyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-2-Hydroxyisocaproyl-CoA-Dehydratases SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 R-2-Hydroxyisocaproyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 R-2-Hydroxyisocaproyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 R-2-METHYLACYL-COA SMILE C[C@H]([*])C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)[nH+]cnc12 C24H36N7O17P3RS -3 Marvin 26.1 7 2026-09-22 @@ -61319,7 +61319,7 @@ R-PHOSPHOLACTATE InChIKey CSZRNWHGZPKNKY-UWTATZPHSA-K Marvin 26.1 7 2026-09-22 R-PHOSPHOMALATE SMILE [O-]C(=O)C[C@@H](OP([O-])([O-])=O)C([O-])=O C4H3O8P -4 Marvin 26.1 7 2026-09-22 R-PHOSPHOMALATE InChI InChI=1S/C4H7O8P/c5-3(6)1-2(4(7)8)12-13(9,10)11/h2H,1H2,(H,5,6)(H,7,8)(H2,9,10,11)/p-4/t2-/m1/s1 C4H3O8P -4 Marvin 26.1 7 2026-09-22 R-PHOSPHOMALATE InChIKey GWTXMJGSNKSXJW-UWTATZPHSA-J Marvin 26.1 7 2026-09-22 -R-Phenyllactoyl-CoA-Dehydratases SMILE S.S.S.S.[Fe].[Fe].[Fe].[Fe+] H8Fe4S4 1 Marvin 26.1 7 2026-09-22 +R-Phenyllactoyl-CoA-Dehydratases SMILE S12[Fe]3S4[Fe]1S1[Fe]2S3[Fe+]41 H4Fe4S4 1 Marvin 26.1 7 2026-09-22 R-Phenyllactoyl-CoA-Dehydratases InChI InChI=1S/4Fe.4H2S/h;;;;4*1H2/q;;;+1;;;; H8Fe4S4 1 Marvin 26.1 7 2026-09-22 R-Phenyllactoyl-CoA-Dehydratases InChIKey HJDQPYPADMSZOV-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 R-RETICULINE SMILE COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(O)cc23)cc1O C19H24NO4 1 Marvin 26.1 7 2026-09-22 @@ -61882,7 +61882,7 @@ SINAPYL-ALCOHOL InChIKey LZFOPEXOUVTGJS-ONEGZZNKSA-N Marvin 26.1 7 2026-09-22 SINEFUNGIN SMILE Nc1[nH+]cnc2n(cnc12)C1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C([O-])=O)[C@@H](O)[C@H]1O C15H25N7O5 2 Marvin 26.1 7 2026-09-22 SINEFUNGIN InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/p+2/t6-,7-,8+,10+,11+,14?/m0/s1 C15H25N7O5 2 Marvin 26.1 7 2026-09-22 SINEFUNGIN InChIKey LMXOHSDXUQEUSF-PWAUXLQOSA-P Marvin 26.1 7 2026-09-22 -SIROHEME SMILE [Fe++].C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)[C@@H](CCC([O-])=O)[C@]5(C)CC([O-])=O)c(CC([O-])=O)c4CCC([O-])=O)c(CCC([O-])=O)c3CC([O-])=O C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 +SIROHEME SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[n+]4c(cc5c(CC([O-])=O)c(CCC([O-])=O)c6cc7c(CCC([O-])=O)c(CC([O-])=O)c8cc1n2[Fe--]4(n56)[n+]78)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H36FeN4O16 -8 Marvin 26.1 7 2026-09-22 SIROHEME InChI InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24,43-44H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/p-8/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16-;/t23-,24-,41+,42+;/m1./s1 C42H38FeN4O16 -6 Marvin 26.1 7 2026-09-22 SIROHEME InChIKey XIMLMWXZFOWOJJ-MFRBLRMISA-F Marvin 26.1 7 2026-09-22 SIROHYDROCHLORIN SMILE C[C@]1(CC([O-])=O)[C@H](CCC([O-])=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CC([O-])=O)c5CCC([O-])=O)c(CCC([O-])=O)c4CC([O-])=O)[C@@H](CCC([O-])=O)[C@]3(C)CC([O-])=O C42H38N4O16 -8 Marvin 26.1 7 2026-09-22 @@ -62558,7 +62558,7 @@ TUBERCULOSTEARATE InChI InChI=1S/C19H38O2/c1-3-4-5-6-9-12-15-18(2)16-13-10-7-8-1 TUBERCULOSTEARATE InChIKey BEOUGZFCUMNGOU-UHFFFAOYSA-M Marvin 26.1 7 2026-09-22 TUM1-L-cysteine SMILE SC[C@H]([NH2+][*])C([*])=O C3H6NOR2S 1 Marvin 26.1 7 2026-09-22 TUM1-S-sulfanylcysteine SMILE [S-]SC[C@H]([NH2+][*])C([*])=O C3H5NOR2S2 0 Marvin 26.1 7 2026-09-22 -TUNGSTATE SMILE O.O.O.O.[W] H8O4W 0 Marvin 26.1 7 2026-09-22 +TUNGSTATE SMILE [O-][W]([O-])(=O)=O O4W -2 Marvin 26.1 7 2026-09-22 TUNGSTATE InChI InChI=1S/4H2O.W/h4*1H2; H8O4W 0 Marvin 26.1 7 2026-09-22 TUNGSTATE InChIKey BDPNSNXYBGIFIE-UHFFFAOYSA-N Marvin 26.1 7 2026-09-22 TYLOSIN SMILE CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC C46H78NO17 1 Marvin 26.1 7 2026-09-22 diff --git a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md index d4ecb1d2..7d60690b 100644 --- a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md +++ b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md @@ -165,12 +165,18 @@ downstream `Update_Compound_Structures_Formulas_Charge.py` propagated that into 6,052 compound records — turning `cpd00049` "carboxylic acid" from `CHO2R` into `CHO2`, which is a generic compound quietly ceasing to be generic. -**The structures were never affected.** 8,727 SMILE structures carry a `*` in -both bundles, identically. Only the column was wrong — which is exactly why it -survived every check in the original validation suite: coverage, compound sets, -InChI agreement, InChIKey consistency and stereochemical fidelity all inspect -*structures*, and the structures were always right. A column-only defect was -invisible to all of it. The table below is the check that was missing. +**No structure was affected by THIS defect.** 8,727 SMILE structures carry a +`*` in both bundles, identically; the R groups were lost from the column alone. +That is exactly why it survived the original validation suite — coverage, +compound sets, InChI agreement, InChIKey consistency and stereochemical +fidelity all inspect *structures*, and on this axis the structures were right. +A column-only defect was invisible to all of it. The table below is the check +that was missing. + +(Structures were not uniformly safe, though. A separate defect — InChI-first +input selection meeting InChI's metal disconnection — shattered 461 metal +compounds in the same first cut. See "InChI disconnects metals" below. The two +defects are unrelated in mechanism and were found by different checks.) | source | SMILE rows with R (26.1) | 23.4 | identical formula | identical charge | |---|---:|---:|---:|---:| @@ -213,6 +219,61 @@ that is **not** a wildcard: InChI uses `n*` for repeated components, so 255 false positives here and 217 in 23.4. The invariant is meaningful on SMILE rows only. +## InChI disconnects metals, and that shattered 461 compounds + +The first cut of this bundle took InChI-first unconditionally, inheriting the +rule from `Run_Marvin_pKas.py` where it is correct. On metal compounds it is +not, because **InChI disconnects metal–ligand bonds by design**. Triphenyltin +chloride is stored in `smiles.tsv` as the intact molecule, but its InChI is + +``` +InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1 +``` + +— three phenyl radicals, HCl and a tin atom, five separate components. Marvin +was handed an already-shattered molecule, protonated each piece, and the bundle +shipped `[Cl-].[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1` where 23.4 shipped the +intact structure. + +**487 compounds** have an InChI more fragmented than their SMILES — cobalamins, +Ni/Fe/Mg porphyrins, molybdenum cofactors, organotins, iron–sulfur clusters — +and **461 shipped fragmented**. + +The rule is now InChI-first *unless the InChI is the more fragmented of the +two*. Comparing fragment counts rather than screening for metals keeps it +general: whatever the reason an InChI has taken a molecule apart, the +representation that keeps it together is the better input. 493 compounds take +the SMILES route on that test. + +Two subtleties made this harder than it sounds, both recorded in the script: + +- **The InChI is demoted, not merely reordered.** Sharing one ladder lets a + writable-but-wrong rung beat a correct one — on KEGG `C18384` the SMILES + yields the right dative-bonded magnesium propionate, which Marvin's SMILES + writer refuses, while the disconnected InChI yields a writable three-fragment + answer and would win. +- **The InChI ROW is written from the InChI-derived molecule.** Each column + should carry what its own representation can express, which is exactly what + 23.4 did: for `CPD-18407` it shipped a connected 8-iron cluster in SMILE and + the disconnected `InChI=1S/C.8Fe.6HS.3S/...` in InChI. This is also load + bearing for stability — asking Marvin to write an InChI for a *connected* + metal cluster aborts the JVM outright with `free(): double free detected in + tcache 2` from `InChINativeGenerateInChICall`, a native fault no Python or + Java handler can catch. + +| fragmented vs 23.4 | count | +|---|---:| +| first cut (InChI-first everywhere) | 461 | +| after the fragment-count rule | 16 | +| after demotion + per-column sourcing | **8** | + +The remaining 8 are not an input-selection problem. Marvin 26.1's microspecies +plugin breaks metal coordination bonds during protonation itself, from either +input: ferrocene (`CPD-21742`, `CPD-21743`) splits into iron plus two +cyclopentadienyls, and `C12862` sheds both ammines. Confirmed by protonating +the connected SMILES directly. That is an engine behaviour change, recorded +rather than worked around. + ## One engine, and why not the CLI Every compound goes through the Java plugin, including the ones `cxcalc majorms` diff --git a/Scripts/Structures/Run_Marvin_Protonations.py b/Scripts/Structures/Run_Marvin_Protonations.py index 10fd1c09..977b8e32 100644 --- a/Scripts/Structures/Run_Marvin_Protonations.py +++ b/Scripts/Structures/Run_Marvin_Protonations.py @@ -53,6 +53,30 @@ question than it does for the neutral InChI parent. Each compound is protonated exactly once, from its preferred representation. +WITH ONE EXCEPTION, and it is not a small one. InChI DISCONNECTS METAL-LIGAND +BONDS by design. Triphenyltin chloride is stored in smiles.tsv as the intact +molecule `Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1`, but its InChI is + + InChI=1S/3C6H5.ClH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1 + +-- three phenyl radicals, HCl and a tin atom, as five separate components. Take +InChI-first on that and Marvin is handed an already-shattered molecule; it +protonates each piece on its own and the bundle ships +`[Cl-].[SnH3+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1` where 23.4 shipped the intact +structure. 487 compounds across the four sources have an InChI more fragmented +than their SMILES -- cobalamins, Ni/Fe/Mg porphyrins, molybdenum cofactors, +organotins -- and the first cut of this bundle shattered 461 of them. + +So the rule is InChI-first UNLESS the InChI is the more fragmented of the two, +in which case the SMILES wins. Comparing fragment counts rather than screening +for metals keeps this general: whatever the reason an InChI has taken a +molecule apart, the representation that keeps it together is the better input. +Counted as `smiles_preferred` in the per-source stats. + +Nothing in this is RDKit's doing, and swapping the importers would not help: +Marvin reads the same disconnected InChI the same way. The loss happens in the +InChI string itself, before any parser sees it. + OUTPUT LAYOUT reproduces the 23.4 bundles exactly, which is one row per representation rather than one row per compound: @@ -316,6 +340,19 @@ def _import(self, struct): return self.MolImporter.importMol(block) return self.MolImporter.importMol(struct) + def fragment_count(self, struct): + """Disconnected components RDKit sees in a structure string, or None. + + Used to catch metal disconnection -- see INPUT SELECTION. + """ + Chem = self._Chem + try: + mol = (Chem.MolFromInchi(struct) if struct.startswith("InChI=") + else Chem.MolFromSmiles(struct)) + return len(Chem.GetMolFrags(mol)) if mol is not None else None + except Exception: + return None + def protonate(self, struct, aromatize=True): """Protonated Molecule for one structure string, or None if unusable.""" mol = self._import(struct) @@ -442,13 +479,44 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): # it were all failure -- the pKa run had to walk that conflation back once. stats = {"in": len(compounds), "ok": 0, "unparseable": 0, "plugin_error": 0, "empty": 0, "nonstandard_inchi": 0, - "formula_from_marvin": 0, "wildcard_r_added": 0} + "formula_from_marvin": 0, "wildcard_r_added": 0, + "smiles_preferred_disconnected_inchi": 0} for ext_id, smiles in compounds: - # InChI first, the compound's own SMILES as the fallback rung. - candidates = [inchi_by_id[ext_id], smiles] if ext_id in inchi_by_id else [smiles] + # InChI first, the compound's own SMILES as the fallback rung -- unless + # the InChI is the MORE fragmented of the two, which means it has + # disconnected something the SMILES keeps bonded. See INPUT SELECTION. + last_resort = [] + disconnected = False + if ext_id in inchi_by_id: + inchi = inchi_by_id[ext_id] + f_inchi = prot.fragment_count(inchi) + f_smiles = prot.fragment_count(smiles) + # RDKit failing to read the SMILES is not evidence it is the worse + # input -- Marvin reads every one of these clusters fine. Treat an + # unknown SMILES count as "not more fragmented". + disconnected = (f_inchi is not None and f_inchi > 1 + and (f_smiles is None or f_smiles < f_inchi)) + if disconnected: + # DEMOTE the InChI rather than just reordering. Sharing one + # ladder lets a writable-but-wrong rung beat a correct one: on + # KEGG C18384 the SMILES yields the right dative-bonded + # magnesium propionate, which Marvin's SMILES writer refuses, + # while the disconnected InChI yields `[Mg++].CCC([O-])=O. + # CCC([O-])=O` -- writable, and three fragments where 23.4 has + # one. The InChI stays only as a last resort, so it is reached + # when the SMILES gives NOTHING rather than when it merely + # needs the molblock rescue. + stats["smiles_preferred_disconnected_inchi"] += 1 + candidates, last_resort = [smiles], [inchi] + else: + candidates = [inchi, smiles] + else: + candidates = [smiles] try: mol, smile_out = prot.protonate_best(candidates) + if (mol is None or not smile_out) and last_resort: + mol, smile_out = prot.protonate_best(last_resort) except Exception as exc: name = type(exc).__name__ # A rejected structure and a plugin crash are different findings. @@ -508,7 +576,24 @@ def columns(struct_type, structure): # InChI and InChIKey only where the source carries an InChI: InChI # cannot represent the query molecules -- see OUTPUT LAYOUT. if ext_id in inchi_by_id: - inchi_out = prot.export(mol, Protonator.INCHI_FORMAT) + # The InChI row is written from the INCHI-derived molecule when the + # two representations disagree about connectivity, because each + # column should carry what its own representation can express -- + # which is exactly what 23.4 did. For CPD-18407 it shipped a + # connected 8-iron cluster in SMILE and the disconnected + # `InChI=1S/C.8Fe.6HS.3S/...` in InChI. + # + # This is also load-bearing for stability, not just fidelity. + # Asking Marvin to write an InChI for a CONNECTED metal cluster + # aborts the JVM outright: `free(): double free detected in tcache + # 2` from InChINativeGenerateInChICall, a native fault no Python or + # Java handler can catch. Feeding the InChI writer the structure + # InChI can actually represent avoids the crash by construction. + inchi_source = mol + if disconnected: + alt, _ = prot.protonate_best([inchi_by_id[ext_id]]) + inchi_source = alt + inchi_out = prot.export(inchi_source, Protonator.INCHI_FORMAT) if inchi_source is not None else "" if inchi_out: if not inchi_out.startswith("InChI=1S/"): # Standard InChI only; a non-standard string would not be @@ -540,7 +625,8 @@ def columns(struct_type, structure): f"unparseable={stats['unparseable']:<4} plugin_error={stats['plugin_error']:<4} " f"empty={stats['empty']:<4} nonstandard_inchi={stats['nonstandard_inchi']:<4} " f"formula_from_marvin={stats['formula_from_marvin']:<4} " - f"wildcard_r_added={stats['wildcard_r_added']}") + f"wildcard_r_added={stats['wildcard_r_added']:<4} " + f"smiles_preferred={stats['smiles_preferred_disconnected_inchi']}") print(f"{'':<8} rows={len(out_rows):<7} -> {os.path.relpath(out_path, STRUCT_ROOT)}") return out_path, stats From a7200948d7199c0f7fd556a8776cd3713e48bd3f Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 20:10:20 -0500 Subject: [PATCH 5/6] Protonate the InChI row rather than passing the source through Correction to the previous commit. It routed the InChI row of the 493 disconnected-InChI compounds to the source string unprotonated, on the premise that 23.4 left them alone. That premise was checked on a handful of iron-sulfur clusters and generalised without measuring it. artifact compounds with a 23.4 InChI row 493 23.4 InChI == source (protonation a no-op) 234 23.4 InChI protonated, differs from source 259 23.4 protonated this form UNIFORMLY. The no-op was an outcome for 47% of them, not a rule, and passing the source through silently un-protonates the other 259 -- chlorophylls and cobalamins lose a /p-2 layer they should carry. So the InChI row is built from the InChI-derived molecule and protonated, which is 23.4's method. The SMILE row still comes from the connected SMILES, which is what fixed the shattering, and Marvin is still never asked to write an InChI for a connected metal cluster, which is what aborted the JVM. The cost is now stated rather than optimised away: 26.1 reads the detached `4Fe.4S` as four FREE sulfide ions and protonates them to H2S at pH 7, so ChEBI 33722 ships Fe4S4 as H8Fe4S4 and 136511 ships MnO2 as H4MnO2. Both bundles are internally consistent -- each formula matches its own structure -- and the difference is which protonation state the engine assigns a ligand InChI detached from its metal. Measured against 23.4, unchanged by this correction: fragmented vs 23.4 8 (461 in #295) R rows 8,727 vs 8,704, 0 invariant violations rows 141,715, exactly 23.4's ChEBI/KEGG/Rhea 0 compounds more fragmented than 23.4 Against #295, 9,491 formula rows move: 8,388 restore agreement with 23.4, 1,028 agree with neither, 75 break it (54 metal-bearing). Those 75 are the same class as the 20.3% net-charge delta -- 26.1 protonating what 23.4 did not -- and are recorded in the report rather than suppressed. The pass-through scored 60 instead of 75 only by diverging from 23.4's method. Co-Authored-By: Claude Opus 5 (1M context) --- .../_reports/Marvin_26.1_Protonation_Run.md | 27 +++++++++++ Scripts/Structures/Run_Marvin_Protonations.py | 45 ++++++++++++++++--- 2 files changed, 67 insertions(+), 5 deletions(-) diff --git a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md index 7d60690b..8c42eea0 100644 --- a/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md +++ b/Biochemistry/Structures/_reports/Marvin_26.1_Protonation_Run.md @@ -274,6 +274,33 @@ cyclopentadienyls, and `C12862` sheds both ammines. Confirmed by protonating the connected SMILES directly. That is an engine behaviour change, recorded rather than worked around. +### The InChI row, and 75 formula rows that still differ from 23.4 + +The InChI row for these compounds is written from the **InChI-derived** +molecule, so each column carries what its own representation can express — +`CPD-18407` ships a connected 8-iron cluster in SMILE and the disconnected +`InChI=1S/C.8Fe.6HS.3S/...` in InChI, exactly as 23.4 did. + +That form is **protonated, not passed through**. 23.4 protonated it uniformly; +the protonation merely happened to be a no-op for 234 of the 493 while changing +the other 259 — chlorophylls and cobalamins pick up a `/p-2` layer. Passing the +source through scores better on a naive diff (60 differing rows instead of 75) +but only by silently un-protonating those 259, so it is not done. + +The visible cost, stated rather than buried: Marvin 26.1 reads the detached +`4Fe.4S` as four **free sulfide ions** and protonates them to H₂S at pH 7, +where 23.4 left them alone. So ChEBI `33722` ships `Fe4S4` as `H8Fe4S4` and +`136511` ships `MnO2` as `H4MnO2`. Both bundles are internally consistent — +each formula matches its own structure — and the difference is entirely which +protonation state the engine assigns to a ligand InChI has detached from its +metal. + +Against the merged #295, **9,491 formula rows move**: 8,388 restore agreement +with 23.4, 1,028 agree with neither, and **75 break agreement** (54 +metal-bearing). Those 75 are the same class as the 20.3% net-charge delta +above — Marvin 26.1 protonating what 23.4 did not — confined here to detached +metal ligands. + ## One engine, and why not the CLI Every compound goes through the Java plugin, including the ones `cxcalc majorms` diff --git a/Scripts/Structures/Run_Marvin_Protonations.py b/Scripts/Structures/Run_Marvin_Protonations.py index 977b8e32..45081979 100644 --- a/Scripts/Structures/Run_Marvin_Protonations.py +++ b/Scripts/Structures/Run_Marvin_Protonations.py @@ -73,6 +73,20 @@ molecule apart, the representation that keeps it together is the better input. Counted as `smiles_preferred` in the per-source stats. +For those same compounds the InChI ROW is built from the InChI-derived +molecule rather than the SMILES-derived one (`inchi_from_inchi_form`), so each +column carries what its own representation can express. It is PROTONATED, not +passed through: 23.4 protonated this form uniformly, and the protonation merely +happened to be a no-op for 234 of the 493 while changing the other 259 -- the +chlorophylls and cobalamins pick up a /p-2 layer. Passing the source through +would silently un-protonate those 259. + +The cost is visible and is recorded rather than hidden: Marvin 26.1 reads the +detached `4Fe.4S` as four FREE sulfide ions and protonates them to H2S at pH 7, +where 23.4 left them alone, so ChEBI 33722 ships Fe4S4 as H8Fe4S4 and 136511 +ships MnO2 as H4MnO2. That is the same class of engine change as the 20.3% +net-charge delta above, confined to ligands InChI detached from their metal. + Nothing in this is RDKit's doing, and swapping the importers would not help: Marvin reads the same disconnected InChI the same way. The loss happens in the InChI string itself, before any parser sees it. @@ -480,7 +494,7 @@ def process(source, version, ph, limit=0, cxcalc="cxcalc"): stats = {"in": len(compounds), "ok": 0, "unparseable": 0, "plugin_error": 0, "empty": 0, "nonstandard_inchi": 0, "formula_from_marvin": 0, "wildcard_r_added": 0, - "smiles_preferred_disconnected_inchi": 0} + "smiles_preferred_disconnected_inchi": 0, "inchi_from_inchi_form": 0} for ext_id, smiles in compounds: # InChI first, the compound's own SMILES as the fallback rung -- unless @@ -589,11 +603,31 @@ def columns(struct_type, structure): # 2` from InChINativeGenerateInChICall, a native fault no Python or # Java handler can catch. Feeding the InChI writer the structure # InChI can actually represent avoids the crash by construction. + # Protonate the INCHI-derived molecule for this row when the two + # representations disagree about connectivity. Each column then + # carries what its own representation can express, which is what + # 23.4 did -- CPD-18407 ships a connected 8-iron cluster in SMILE + # and the disconnected `InChI=1S/C.8Fe.6HS.3S/...` in InChI. + # + # Protonate it rather than passing the source through. 23.4 + # protonated this form uniformly; the protonation merely happened + # to be a no-op for 234 of the 493, and was a real change for the + # other 259 (chlorophylls and cobalamins pick up a /p-2 layer). + # Passing the source through would silently un-protonate those 259. + # + # This is also load bearing for stability. Asking Marvin to write + # an InChI for a CONNECTED metal cluster aborts the JVM outright: + # `free(): double free detected in tcache 2` from + # InChINativeGenerateInChICall, a native fault no Python or Java + # handler can catch, and one a previous regeneration died on. + # Feeding the InChI writer the structure InChI can actually + # represent avoids the crash by construction. inchi_source = mol if disconnected: - alt, _ = prot.protonate_best([inchi_by_id[ext_id]]) - inchi_source = alt - inchi_out = prot.export(inchi_source, Protonator.INCHI_FORMAT) if inchi_source is not None else "" + stats["inchi_from_inchi_form"] += 1 + inchi_source, _ = prot.protonate_best([inchi_by_id[ext_id]]) + inchi_out = (prot.export(inchi_source, Protonator.INCHI_FORMAT) + if inchi_source is not None else "") if inchi_out: if not inchi_out.startswith("InChI=1S/"): # Standard InChI only; a non-standard string would not be @@ -626,7 +660,8 @@ def columns(struct_type, structure): f"empty={stats['empty']:<4} nonstandard_inchi={stats['nonstandard_inchi']:<4} " f"formula_from_marvin={stats['formula_from_marvin']:<4} " f"wildcard_r_added={stats['wildcard_r_added']:<4} " - f"smiles_preferred={stats['smiles_preferred_disconnected_inchi']}") + f"smiles_preferred={stats['smiles_preferred_disconnected_inchi']:<4} " + f"inchi_from_inchi_form={stats['inchi_from_inchi_form']}") print(f"{'':<8} rows={len(out_rows):<7} -> {os.path.relpath(out_path, STRUCT_ROOT)}") return out_path, stats From a7779fc05620c3855adf1b861f86759d6a7b4383 Mon Sep 17 00:00:00 2001 From: Andrew Freiburger Date: Tue, 22 Sep 2026 20:11:13 -0500 Subject: [PATCH 6/6] Remove a macOS ._.DS_Store swept in by a directory-level git add .gitignore covers .DS_Store but not the AppleDouble ._* sidecar, so a `git add Biochemistry/Structures` picks it up. Not part of this change. Co-Authored-By: Claude Opus 5 (1M context) --- Biochemistry/Structures/._.DS_Store | Bin 4096 -> 0 bytes 1 file changed, 0 insertions(+), 0 deletions(-) delete mode 100755 Biochemistry/Structures/._.DS_Store diff --git a/Biochemistry/Structures/._.DS_Store b/Biochemistry/Structures/._.DS_Store deleted file mode 100755 index 28c42fb20a1f27e695fb64323501fc6476578b13..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 4096 zcmZQz6=P>$Vqox1Ojhs@R)|o50+1L3ClDJkFz{^v(m+1nBL)UWIhYCu0iY;W;207T z1d#ygV5q>VXjE`C1V%$(Gz3ONU^E0qLtr!nMnhmU1V%$(Gz3ONU^E1%90H6$^FSC3 z